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 3qlj_1_E DATA FIRST_RESID 2 DATA SEQUENCE GVVDGRVVIV TGAGGGIGRA HALAFAAEGA RVVVNDIGVG LDGSPASGGS DATA SEQUENCE AAQSVVDEIT AAGGEAVADG SNVADWDQAA GLIQTAVETF GGLDVLVNNA DATA SEQUENCE GIVRDRMIAN TSEEEFDAVI AVHLKGHFAT MRHAAAYWRG LSKAGKAVDG DATA SEQUENCE RIINTSSGAG LQGSVGQGNY SAAKAGIATL TLVGAAEMGR YGVTVNAIAP DATA SEQUENCE SARTRMTETX XXXXXXXXXX XFDAMAPENV SPLVVWLGSA EARDVTGKVF DATA SEQUENCE EVEGGKIRVA EGWAHGPQID KGARWDPAEL GPVVADLLGK ARPPVPVYGA 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.928 3.960 -0.054 0.000 0.244 2 G C 0.000 174.896 174.900 -0.006 0.000 0.946 2 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 3 V N 0.613 120.522 119.914 -0.010 0.000 2.594 3 V HA -0.110 3.978 4.120 -0.054 0.000 0.253 3 V C 2.125 178.202 176.094 -0.028 0.000 1.069 3 V CA 2.345 64.637 62.300 -0.014 0.000 1.082 3 V CB -0.067 31.750 31.823 -0.009 0.000 0.680 3 V HN 1.241 nan 8.190 nan 0.000 0.469 4 V N -3.337 116.572 119.914 -0.009 0.000 2.909 4 V HA 0.386 4.474 4.120 -0.054 0.000 0.362 4 V C 0.244 176.349 176.094 0.018 0.000 1.356 4 V CA -0.729 61.583 62.300 0.020 0.000 1.195 4 V CB 0.080 31.973 31.823 0.116 0.000 1.256 4 V HN 0.345 nan 8.190 nan 0.000 0.567 5 D N 1.996 122.396 120.400 -0.000 0.000 2.531 5 D HA 0.230 4.838 4.640 -0.054 0.000 0.239 5 D C 1.503 177.795 176.300 -0.014 0.000 1.144 5 D CA 2.400 56.396 54.000 -0.007 0.000 0.869 5 D CB 1.123 41.919 40.800 -0.008 0.000 1.160 5 D HN 0.782 nan 8.370 nan 0.000 0.484 6 G N 4.056 112.839 108.800 -0.028 0.000 2.267 6 G HA2 -0.322 3.606 3.960 -0.054 0.000 0.257 6 G HA3 -0.322 3.606 3.960 -0.054 0.000 0.257 6 G C 0.600 175.475 174.900 -0.042 0.000 0.998 6 G CA 0.235 45.313 45.100 -0.036 0.000 0.620 6 G HN 0.607 nan 8.290 nan 0.000 0.529 7 R N 0.039 120.522 120.500 -0.029 0.000 2.543 7 R HA 0.465 4.773 4.340 -0.054 0.000 0.277 7 R C 0.072 176.332 176.300 -0.067 0.000 1.074 7 R CA -0.246 55.843 56.100 -0.017 0.000 1.076 7 R CB 1.326 31.634 30.300 0.014 0.000 0.993 7 R HN 0.088 nan 8.270 nan 0.000 0.459 8 V N 4.415 124.302 119.914 -0.045 0.000 2.364 8 V HA 0.222 4.310 4.120 -0.054 0.000 0.272 8 V C -0.083 175.968 176.094 -0.073 0.000 1.036 8 V CA -0.492 61.756 62.300 -0.086 0.000 0.880 8 V CB 1.446 33.285 31.823 0.026 0.000 0.991 8 V HN 0.432 nan 8.190 nan 0.000 0.460 9 V N 6.635 126.449 119.914 -0.165 0.000 2.495 9 V HA 0.513 4.601 4.120 -0.054 0.000 0.298 9 V C -0.119 175.855 176.094 -0.199 0.000 1.031 9 V CA -0.548 61.586 62.300 -0.277 0.000 0.871 9 V CB 2.030 33.468 31.823 -0.642 0.000 0.988 9 V HN 0.659 nan 8.190 nan 0.000 0.432 10 I N 4.443 124.910 120.570 -0.172 0.000 2.359 10 I HA 0.461 4.599 4.170 -0.054 0.000 0.294 10 I C -0.626 175.398 176.117 -0.155 0.000 0.987 10 I CA -0.618 60.606 61.300 -0.126 0.000 1.225 10 I CB 1.846 39.782 38.000 -0.107 0.000 1.366 10 I HN 0.297 nan 8.210 nan 0.000 0.466 11 V N 4.610 124.464 119.914 -0.100 0.000 2.409 11 V HA 0.303 4.391 4.120 -0.054 0.000 0.291 11 V C 0.327 176.410 176.094 -0.017 0.000 1.020 11 V CA -0.702 61.572 62.300 -0.043 0.000 0.848 11 V CB 1.660 33.500 31.823 0.028 0.000 0.990 11 V HN 0.842 nan 8.190 nan 0.000 0.430 12 T N 0.911 115.453 114.554 -0.020 0.000 2.910 12 T HA 0.536 4.854 4.350 -0.054 0.000 0.293 12 T C 1.005 175.709 174.700 0.006 0.000 1.015 12 T CA 0.388 62.475 62.100 -0.022 0.000 1.094 12 T CB 1.320 70.158 68.868 -0.049 0.000 0.968 12 T HN 1.999 nan 8.240 nan 0.000 0.521 13 G N 1.318 110.117 108.800 -0.001 0.000 2.323 13 G HA2 -0.018 3.909 3.960 -0.054 0.000 0.292 13 G HA3 -0.018 3.909 3.960 -0.054 0.000 0.292 13 G C 0.587 175.494 174.900 0.012 0.000 1.040 13 G CA -0.000 45.103 45.100 0.005 0.000 0.942 13 G HN 1.595 nan 8.290 nan 0.000 0.506 14 A N -0.504 122.324 122.820 0.013 0.000 2.415 14 A HA 0.636 4.924 4.320 -0.054 0.000 0.248 14 A C 2.141 179.733 177.584 0.013 0.000 1.299 14 A CA 1.382 53.431 52.037 0.020 0.000 0.899 14 A CB 0.076 19.098 19.000 0.036 0.000 0.997 14 A HN 1.417 nan 8.150 nan 0.000 0.506 15 G N -0.683 108.120 108.800 0.006 0.000 2.650 15 G HA2 0.408 4.335 3.960 -0.054 0.000 0.214 15 G HA3 0.408 4.335 3.960 -0.054 0.000 0.214 15 G C 0.642 175.543 174.900 0.002 0.000 1.136 15 G CA 0.772 45.875 45.100 0.005 0.000 0.789 15 G HN 0.966 nan 8.290 nan 0.000 0.536 16 G N -2.903 105.895 108.800 -0.003 0.000 2.608 16 G HA2 0.602 4.529 3.960 -0.054 0.000 0.291 16 G HA3 0.602 4.529 3.960 -0.054 0.000 0.291 16 G C 0.283 175.171 174.900 -0.021 0.000 1.425 16 G CA 0.219 45.314 45.100 -0.009 0.000 0.787 16 G HN 1.266 nan 8.290 nan 0.000 0.484 17 G N -0.542 108.243 108.800 -0.025 0.000 2.564 17 G HA2 -0.207 3.720 3.960 -0.054 0.000 0.273 17 G HA3 -0.207 3.720 3.960 -0.054 0.000 0.273 17 G C 1.328 176.181 174.900 -0.079 0.000 1.242 17 G CA 0.735 45.812 45.100 -0.039 0.000 0.951 17 G HN 1.615 nan 8.290 nan 0.000 0.564 18 I N 1.379 121.883 120.570 -0.110 0.000 2.394 18 I HA 0.035 4.172 4.170 -0.054 0.000 0.251 18 I C 2.683 178.529 176.117 -0.453 0.000 1.136 18 I CA 2.475 63.627 61.300 -0.247 0.000 1.425 18 I CB -0.681 37.205 38.000 -0.190 0.000 1.079 18 I HN 0.708 nan 8.210 nan 0.000 0.425 19 G N 0.634 109.302 108.800 -0.220 0.000 2.421 19 G HA2 -0.315 3.613 3.960 -0.054 0.000 0.216 19 G HA3 -0.315 3.613 3.960 -0.054 0.000 0.216 19 G C 1.758 176.632 174.900 -0.044 0.000 1.171 19 G CA 0.855 45.892 45.100 -0.105 0.000 0.775 19 G HN 0.375 nan 8.290 nan 0.000 0.543 20 R N 0.654 121.132 120.500 -0.037 0.000 2.083 20 R HA -0.052 4.255 4.340 -0.054 0.000 0.237 20 R C 2.837 179.144 176.300 0.013 0.000 1.137 20 R CA 1.689 57.789 56.100 0.001 0.000 0.951 20 R CB -0.486 29.811 30.300 -0.005 0.000 0.851 20 R HN 0.279 nan 8.270 nan 0.000 0.434 21 A N 0.823 123.617 122.820 -0.043 0.000 1.892 21 A HA -0.226 4.062 4.320 -0.054 0.000 0.218 21 A C 1.898 179.546 177.584 0.108 0.000 1.188 21 A CA 1.814 53.847 52.037 -0.007 0.000 0.631 21 A CB -0.894 18.072 19.000 -0.057 0.000 0.822 21 A HN 0.492 nan 8.150 nan 0.000 0.447 22 H N -0.209 118.935 119.070 0.123 0.000 2.321 22 H HA -0.030 4.494 4.556 -0.054 0.000 0.300 22 H C 2.567 178.082 175.328 0.312 0.000 1.087 22 H CA 1.345 57.527 56.048 0.223 0.000 1.319 22 H CB -0.985 28.933 29.762 0.260 0.000 1.379 22 H HN 0.514 nan 8.280 nan 0.000 0.501 23 A N 1.100 124.110 122.820 0.318 0.000 1.883 23 A HA -0.118 4.169 4.320 -0.054 0.000 0.217 23 A C 2.731 180.432 177.584 0.196 0.000 1.186 23 A CA 1.400 53.570 52.037 0.222 0.000 0.624 23 A CB -0.925 18.145 19.000 0.117 0.000 0.822 23 A HN 0.305 nan 8.150 nan 0.000 0.444 24 L N -0.968 120.341 121.223 0.143 0.000 2.056 24 L HA -0.167 4.141 4.340 -0.054 0.000 0.207 24 L C 3.100 180.032 176.870 0.102 0.000 1.078 24 L CA 0.996 55.896 54.840 0.101 0.000 0.749 24 L CB -0.591 41.508 42.059 0.066 0.000 0.901 24 L HN 0.446 nan 8.230 nan 0.000 0.433 25 A N -0.131 122.757 122.820 0.113 0.000 1.902 25 A HA -0.197 4.090 4.320 -0.054 0.000 0.217 25 A C 2.071 179.651 177.584 -0.007 0.000 1.181 25 A CA 1.388 53.446 52.037 0.035 0.000 0.623 25 A CB -0.784 18.218 19.000 0.003 0.000 0.818 25 A HN 0.280 nan 8.150 nan 0.000 0.443 26 F N 0.120 120.092 119.950 0.036 0.000 2.134 26 F HA -0.118 4.376 4.527 -0.055 0.000 0.299 26 F C 2.789 178.583 175.800 -0.010 0.000 1.097 26 F CA 1.292 59.297 58.000 0.007 0.000 1.264 26 F CB -0.238 38.764 39.000 0.003 0.000 1.001 26 F HN 0.263 nan 8.300 nan 0.000 0.479 27 A N -0.318 122.612 122.820 0.184 0.000 1.969 27 A HA 0.000 4.288 4.320 -0.054 0.000 0.218 27 A C 2.275 179.888 177.584 0.049 0.000 1.169 27 A CA 1.343 53.431 52.037 0.085 0.000 0.635 27 A CB -1.134 17.904 19.000 0.064 0.000 0.810 27 A HN 0.302 nan 8.150 nan 0.000 0.445 28 A N -0.722 122.125 122.820 0.045 0.000 2.067 28 A HA -0.042 4.245 4.320 -0.054 0.000 0.219 28 A C 1.542 179.131 177.584 0.007 0.000 1.158 28 A CA 1.288 53.337 52.037 0.020 0.000 0.661 28 A CB -0.134 18.875 19.000 0.015 0.000 0.801 28 A HN 0.356 nan 8.150 nan 0.000 0.452 29 E N -1.152 119.050 120.200 0.004 0.000 2.437 29 E HA 0.284 4.601 4.350 -0.054 0.000 0.195 29 E C 0.867 177.472 176.600 0.009 0.000 1.029 29 E CA 0.473 56.868 56.400 -0.008 0.000 0.948 29 E CB -0.030 29.641 29.700 -0.047 0.000 1.082 29 E HN 0.713 nan 8.360 nan 0.000 0.456 30 G N 0.924 109.733 108.800 0.016 0.000 2.141 30 G HA2 -0.262 3.666 3.960 -0.054 0.000 0.231 30 G HA3 -0.262 3.666 3.960 -0.054 0.000 0.231 30 G C 0.484 175.380 174.900 -0.006 0.000 0.984 30 G CA 0.082 45.184 45.100 0.003 0.000 0.660 30 G HN 0.474 nan 8.290 nan 0.000 0.525 31 A N -0.083 122.752 122.820 0.026 0.000 2.322 31 A HA 0.803 5.090 4.320 -0.054 0.000 0.269 31 A C 0.638 178.141 177.584 -0.135 0.000 1.094 31 A CA -0.268 51.761 52.037 -0.012 0.000 0.807 31 A CB 0.468 19.537 19.000 0.115 0.000 1.047 31 A HN 0.449 nan 8.150 nan 0.000 0.487 32 R N 0.714 121.025 120.500 -0.314 0.000 2.207 32 R HA 0.470 4.778 4.340 -0.054 0.000 0.334 32 R C -1.268 174.691 176.300 -0.568 0.000 1.013 32 R CA -0.324 55.374 56.100 -0.671 0.000 0.858 32 R CB 1.250 30.766 30.300 -1.307 0.000 1.094 32 R HN 0.443 nan 8.270 nan 0.000 0.457 33 V N 4.194 123.940 119.914 -0.281 0.000 2.459 33 V HA 0.261 4.348 4.120 -0.054 0.000 0.295 33 V C 0.032 176.198 176.094 0.120 0.000 1.029 33 V CA -0.900 61.359 62.300 -0.069 0.000 0.874 33 V CB 1.996 33.810 31.823 -0.014 0.000 0.985 33 V HN 0.437 nan 8.190 nan 0.000 0.438 34 V N 5.601 125.578 119.914 0.105 0.000 2.348 34 V HA 0.238 4.325 4.120 -0.054 0.000 0.270 34 V C 0.126 176.238 176.094 0.030 0.000 1.037 34 V CA -0.444 61.920 62.300 0.107 0.000 0.872 34 V CB 1.469 33.332 31.823 0.066 0.000 1.002 34 V HN 0.635 nan 8.190 nan 0.000 0.464 35 V N 6.188 126.124 119.914 0.037 0.000 2.356 35 V HA 0.207 4.295 4.120 -0.054 0.000 0.258 35 V C 0.590 176.687 176.094 0.004 0.000 1.065 35 V CA -0.272 62.041 62.300 0.022 0.000 0.935 35 V CB 0.581 32.423 31.823 0.032 0.000 1.061 35 V HN 0.907 nan 8.190 nan 0.000 0.484 36 N N 4.734 123.430 118.700 -0.007 0.000 2.426 36 N HA 0.271 4.979 4.740 -0.054 0.000 0.275 36 N C -1.399 174.104 175.510 -0.012 0.000 1.019 36 N CA -0.206 52.833 53.050 -0.018 0.000 0.941 36 N CB 1.567 40.033 38.487 -0.034 0.000 1.123 36 N HN 0.737 nan 8.380 nan 0.000 0.486 37 D N 3.596 123.988 120.400 -0.012 0.000 2.836 37 D HA 0.109 4.717 4.640 -0.054 0.000 0.215 37 D C 1.006 177.300 176.300 -0.010 0.000 1.255 37 D CA -0.426 53.569 54.000 -0.008 0.000 0.822 37 D CB 1.579 42.377 40.800 -0.003 0.000 1.656 37 D HN 0.600 nan 8.370 nan 0.000 0.511 38 I N 0.009 120.573 120.570 -0.009 0.000 3.428 38 I HA 0.306 4.443 4.170 -0.054 0.000 0.286 38 I C 1.153 177.267 176.117 -0.005 0.000 1.287 38 I CA -0.101 61.194 61.300 -0.008 0.000 1.396 38 I CB -0.094 37.902 38.000 -0.006 0.000 1.062 38 I HN 0.255 nan 8.210 nan 0.000 0.471 39 G N 2.845 111.643 108.800 -0.004 0.000 2.224 39 G HA2 0.283 4.211 3.960 -0.054 0.000 0.239 39 G HA3 0.283 4.211 3.960 -0.054 0.000 0.239 39 G C 0.238 175.136 174.900 -0.003 0.000 1.240 39 G CA 0.213 45.312 45.100 -0.003 0.000 0.896 39 G HN 0.403 nan 8.290 nan 0.000 0.496 40 V N 2.020 121.932 119.914 -0.003 0.000 2.881 40 V HA 0.809 4.896 4.120 -0.054 0.000 0.303 40 V C 0.982 177.074 176.094 -0.003 0.000 1.070 40 V CA -0.094 62.203 62.300 -0.004 0.000 1.074 40 V CB 0.960 32.782 31.823 -0.003 0.000 1.012 40 V HN 0.891 nan 8.190 nan 0.000 0.482 41 G N 1.466 110.263 108.800 -0.004 0.000 2.532 41 G HA2 0.435 4.362 3.960 -0.054 0.000 0.291 41 G HA3 0.435 4.362 3.960 -0.054 0.000 0.291 41 G C 0.427 175.325 174.900 -0.003 0.000 1.349 41 G CA -0.802 44.296 45.100 -0.004 0.000 1.038 41 G HN 0.872 nan 8.290 nan 0.000 0.518 42 L N 0.110 121.331 121.223 -0.003 0.000 2.275 42 L HA -0.004 4.304 4.340 -0.054 0.000 0.215 42 L C 2.124 178.992 176.870 -0.003 0.000 1.119 42 L CA 1.198 56.036 54.840 -0.003 0.000 0.790 42 L CB -0.174 41.883 42.059 -0.002 0.000 0.919 42 L HN 0.663 nan 8.230 nan 0.000 0.443 43 D N -0.746 119.652 120.400 -0.004 0.000 2.340 43 D HA 0.009 4.617 4.640 -0.054 0.000 0.220 43 D C 1.481 177.778 176.300 -0.004 0.000 1.039 43 D CA 0.779 54.777 54.000 -0.005 0.000 0.866 43 D CB 0.195 40.991 40.800 -0.006 0.000 0.913 43 D HN 0.217 nan 8.370 nan 0.000 0.523 44 G N -0.597 108.200 108.800 -0.004 0.000 2.176 44 G HA2 -0.250 3.678 3.960 -0.054 0.000 0.253 44 G HA3 -0.250 3.678 3.960 -0.054 0.000 0.253 44 G C 0.237 175.135 174.900 -0.004 0.000 0.979 44 G CA 0.283 45.381 45.100 -0.003 0.000 0.641 44 G HN 0.448 nan 8.290 nan 0.000 0.530 45 S N 1.602 117.298 115.700 -0.006 0.000 2.578 45 S HA 0.630 5.067 4.470 -0.054 0.000 0.283 45 S C -2.356 172.239 174.600 -0.009 0.000 1.195 45 S CA -1.081 57.114 58.200 -0.008 0.000 1.050 45 S CB 1.999 65.193 63.200 -0.011 0.000 1.012 45 S HN 0.140 nan 8.310 nan 0.000 0.511 46 P HA 0.174 nan 4.420 nan 0.000 0.264 46 P C 0.070 177.363 177.300 -0.013 0.000 1.193 46 P CA 0.615 63.709 63.100 -0.011 0.000 0.763 46 P CB 0.341 32.034 31.700 -0.012 0.000 0.810 47 A N 1.630 124.443 122.820 -0.011 0.000 2.847 47 A HA -0.200 4.088 4.320 -0.054 0.000 0.263 47 A C 0.965 178.542 177.584 -0.012 0.000 1.391 47 A CA 1.384 53.414 52.037 -0.011 0.000 0.866 47 A CB -2.642 16.349 19.000 -0.016 0.000 1.057 47 A HN 0.625 nan 8.150 nan 0.000 0.673 48 S N -0.645 115.048 115.700 -0.011 0.000 2.607 48 S HA 0.649 5.087 4.470 -0.054 0.000 0.272 48 S C 0.974 175.569 174.600 -0.007 0.000 1.166 48 S CA -0.051 58.143 58.200 -0.011 0.000 1.021 48 S CB 0.322 63.516 63.200 -0.011 0.000 1.113 48 S HN 1.990 nan 8.310 nan 0.000 0.531 49 G N -1.101 107.695 108.800 -0.007 0.000 2.353 49 G HA2 0.429 4.357 3.960 -0.054 0.000 0.239 49 G HA3 0.429 4.357 3.960 -0.054 0.000 0.239 49 G C 1.075 175.973 174.900 -0.003 0.000 1.295 49 G CA -0.098 45.000 45.100 -0.004 0.000 0.884 49 G HN 2.043 nan 8.290 nan 0.000 0.537 50 G N 0.614 109.414 108.800 -0.001 0.000 2.179 50 G HA2 -0.158 3.769 3.960 -0.054 0.000 0.260 50 G HA3 -0.158 3.769 3.960 -0.054 0.000 0.260 50 G C 0.781 175.681 174.900 -0.000 0.000 0.977 50 G CA 1.006 46.106 45.100 -0.000 0.000 0.641 50 G HN 1.922 nan 8.290 nan 0.000 0.533 51 S N -0.345 115.355 115.700 -0.001 0.000 2.652 51 S HA 0.798 5.235 4.470 -0.054 0.000 0.270 51 S C 1.789 176.390 174.600 0.001 0.000 1.243 51 S CA 0.410 58.610 58.200 -0.001 0.000 0.999 51 S CB 1.787 64.986 63.200 -0.003 0.000 0.973 51 S HN 1.665 nan 8.310 nan 0.000 0.544 52 A N 1.847 124.668 122.820 0.001 0.000 1.873 52 A HA 0.006 4.294 4.320 -0.054 0.000 0.218 52 A C 2.433 180.020 177.584 0.005 0.000 1.193 52 A CA 2.312 54.350 52.037 0.003 0.000 0.629 52 A CB -1.824 17.177 19.000 0.001 0.000 0.826 52 A HN 1.427 nan 8.150 nan 0.000 0.447 53 A N -1.379 121.444 122.820 0.004 0.000 1.883 53 A HA -0.229 4.059 4.320 -0.054 0.000 0.217 53 A C 2.169 179.759 177.584 0.010 0.000 1.186 53 A CA 2.273 54.314 52.037 0.006 0.000 0.624 53 A CB -0.568 18.433 19.000 0.001 0.000 0.822 53 A HN 0.539 nan 8.150 nan 0.000 0.444 54 Q N -0.112 119.692 119.800 0.007 0.000 2.167 54 Q HA -0.095 4.213 4.340 -0.054 0.000 0.202 54 Q C 2.238 178.245 176.000 0.012 0.000 0.970 54 Q CA 1.838 57.646 55.803 0.008 0.000 0.855 54 Q CB -0.535 28.205 28.738 0.003 0.000 0.911 54 Q HN 0.572 nan 8.270 nan 0.000 0.438 55 S N -1.420 114.286 115.700 0.010 0.000 2.359 55 S HA -0.118 4.319 4.470 -0.054 0.000 0.224 55 S C 1.783 176.392 174.600 0.015 0.000 1.035 55 S CA 1.385 59.592 58.200 0.011 0.000 1.018 55 S CB -0.316 62.889 63.200 0.008 0.000 0.876 55 S HN 0.304 nan 8.310 nan 0.000 0.448 56 V N 1.423 121.347 119.914 0.018 0.000 2.358 56 V HA -0.109 3.978 4.120 -0.054 0.000 0.246 56 V C 2.463 178.576 176.094 0.031 0.000 1.047 56 V CA 1.667 63.982 62.300 0.024 0.000 1.035 56 V CB -0.765 31.074 31.823 0.026 0.000 0.658 56 V HN 0.407 nan 8.190 nan 0.000 0.452 57 V N 0.415 120.347 119.914 0.031 0.000 2.282 57 V HA -0.309 3.778 4.120 -0.054 0.000 0.249 57 V C 2.322 178.437 176.094 0.035 0.000 1.057 57 V CA 2.361 64.685 62.300 0.039 0.000 1.032 57 V CB -0.764 31.081 31.823 0.038 0.000 0.645 57 V HN 0.553 nan 8.190 nan 0.000 0.447 58 D N -0.258 120.157 120.400 0.026 0.000 2.123 58 D HA -0.161 4.446 4.640 -0.054 0.000 0.196 58 D C 2.240 178.553 176.300 0.023 0.000 0.992 58 D CA 1.323 55.336 54.000 0.022 0.000 0.833 58 D CB -0.231 40.578 40.800 0.016 0.000 0.954 58 D HN 0.587 nan 8.370 nan 0.000 0.455 59 E N 0.201 120.415 120.200 0.023 0.000 2.085 59 E HA -0.140 4.178 4.350 -0.054 0.000 0.194 59 E C 2.376 178.993 176.600 0.027 0.000 0.994 59 E CA 0.548 56.962 56.400 0.023 0.000 0.801 59 E CB -0.086 29.628 29.700 0.024 0.000 0.743 59 E HN 0.322 nan 8.360 nan 0.000 0.453 60 I N 1.041 121.631 120.570 0.033 0.000 2.179 60 I HA -0.259 3.879 4.170 -0.054 0.000 0.242 60 I C 2.435 178.571 176.117 0.032 0.000 1.088 60 I CA 1.213 62.535 61.300 0.036 0.000 1.357 60 I CB -0.356 37.670 38.000 0.044 0.000 1.051 60 I HN 0.109 nan 8.210 nan 0.000 0.409 61 T N 0.718 115.292 114.554 0.034 0.000 2.708 61 T HA -0.146 4.171 4.350 -0.054 0.000 0.266 61 T C 2.065 176.779 174.700 0.024 0.000 1.037 61 T CA 1.409 63.528 62.100 0.031 0.000 1.146 61 T CB -0.361 68.526 68.868 0.033 0.000 0.865 61 T HN 0.471 nan 8.240 nan 0.000 0.435 62 A N 1.423 124.256 122.820 0.022 0.000 1.940 62 A HA 0.149 4.437 4.320 -0.054 0.000 0.219 62 A C 2.372 179.966 177.584 0.017 0.000 1.176 62 A CA 1.674 53.722 52.037 0.018 0.000 0.631 62 A CB -0.810 18.200 19.000 0.016 0.000 0.814 62 A HN 0.516 nan 8.150 nan 0.000 0.446 63 A N -1.895 120.937 122.820 0.019 0.000 2.259 63 A HA 0.429 4.717 4.320 -0.054 0.000 0.208 63 A C 1.658 179.252 177.584 0.016 0.000 1.201 63 A CA 1.097 53.145 52.037 0.017 0.000 0.824 63 A CB -0.988 18.024 19.000 0.020 0.000 0.838 63 A HN 1.894 nan 8.150 nan 0.000 0.485 64 G N -2.120 106.690 108.800 0.017 0.000 2.157 64 G HA2 -0.036 3.891 3.960 -0.054 0.000 0.239 64 G HA3 -0.036 3.891 3.960 -0.054 0.000 0.239 64 G C 0.675 175.584 174.900 0.015 0.000 0.982 64 G CA 0.275 45.385 45.100 0.015 0.000 0.650 64 G HN 1.334 nan 8.290 nan 0.000 0.527 65 G N -0.922 107.889 108.800 0.018 0.000 2.557 65 G HA2 0.636 4.564 3.960 -0.054 0.000 0.302 65 G HA3 0.636 4.564 3.960 -0.054 0.000 0.302 65 G C -0.534 174.379 174.900 0.021 0.000 1.311 65 G CA -0.424 44.684 45.100 0.014 0.000 1.030 65 G HN 0.309 nan 8.290 nan 0.000 0.509 66 E N -0.823 119.380 120.200 0.005 0.000 2.210 66 E HA 0.574 4.891 4.350 -0.054 0.000 0.266 66 E C -0.591 176.041 176.600 0.052 0.000 0.883 66 E CA -0.563 55.861 56.400 0.040 0.000 0.761 66 E CB 2.038 31.741 29.700 0.006 0.000 1.156 66 E HN 0.659 nan 8.360 nan 0.000 0.412 67 A N 2.209 125.132 122.820 0.171 0.000 2.612 67 A HA 0.692 4.980 4.320 -0.054 0.000 0.293 67 A C -1.708 176.025 177.584 0.248 0.000 1.075 67 A CA -0.585 51.582 52.037 0.217 0.000 0.680 67 A CB 1.998 21.061 19.000 0.105 0.000 1.279 67 A HN 0.366 nan 8.150 nan 0.000 0.411 68 V N 0.192 120.241 119.914 0.224 0.000 2.925 68 V HA 0.818 4.905 4.120 -0.054 0.000 0.311 68 V C 0.058 176.177 176.094 0.041 0.000 1.104 68 V CA 0.039 62.383 62.300 0.073 0.000 0.954 68 V CB 1.871 33.657 31.823 -0.063 0.000 1.022 68 V HN 2.064 nan 8.190 nan 0.000 0.427 69 A N 4.080 126.903 122.820 0.006 0.000 2.327 69 A HA 0.732 5.020 4.320 -0.054 0.000 0.283 69 A C -0.509 177.060 177.584 -0.024 0.000 1.127 69 A CA -0.274 51.761 52.037 -0.003 0.000 0.810 69 A CB 0.681 19.679 19.000 -0.004 0.000 1.066 69 A HN 0.911 nan 8.150 nan 0.000 0.492 70 D N 1.258 121.643 120.400 -0.024 0.000 2.934 70 D HA 0.428 5.036 4.640 -0.054 0.000 0.230 70 D C 0.226 176.506 176.300 -0.033 0.000 1.204 70 D CA 0.011 53.987 54.000 -0.039 0.000 0.873 70 D CB 2.027 42.796 40.800 -0.052 0.000 1.645 70 D HN 0.527 nan 8.370 nan 0.000 0.502 71 G N 1.474 110.253 108.800 -0.035 0.000 3.393 71 G HA2 0.094 4.021 3.960 -0.054 0.000 0.255 71 G HA3 0.094 4.021 3.960 -0.054 0.000 0.255 71 G C 0.281 175.165 174.900 -0.028 0.000 1.097 71 G CA -0.152 44.932 45.100 -0.027 0.000 0.780 71 G HN 0.362 nan 8.290 nan 0.000 0.540 72 S N 1.064 116.742 115.700 -0.038 0.000 2.552 72 S HA 0.024 4.462 4.470 -0.054 0.000 0.289 72 S C 0.285 174.869 174.600 -0.026 0.000 1.304 72 S CA -0.175 58.002 58.200 -0.038 0.000 1.063 72 S CB 0.830 63.995 63.200 -0.059 0.000 0.848 72 S HN 0.415 nan 8.310 nan 0.000 0.499 73 N N 2.550 121.242 118.700 -0.013 0.000 2.437 73 N HA 0.104 4.811 4.740 -0.054 0.000 0.243 73 N C 0.884 176.399 175.510 0.008 0.000 1.041 73 N CA -0.652 52.398 53.050 0.000 0.000 0.940 73 N CB 0.848 39.341 38.487 0.011 0.000 1.133 73 N HN 0.403 nan 8.380 nan 0.000 0.506 74 V N 2.094 122.009 119.914 0.002 0.000 2.913 74 V HA 0.003 4.090 4.120 -0.054 0.000 0.260 74 V C 1.771 177.898 176.094 0.054 0.000 1.098 74 V CA 1.627 63.930 62.300 0.006 0.000 1.121 74 V CB -1.156 30.659 31.823 -0.015 0.000 0.714 74 V HN 0.553 nan 8.190 nan 0.000 0.487 75 A N 0.158 123.019 122.820 0.067 0.000 2.168 75 A HA -0.044 4.243 4.320 -0.054 0.000 0.215 75 A C 1.320 178.992 177.584 0.147 0.000 1.152 75 A CA 1.029 53.130 52.037 0.108 0.000 0.716 75 A CB -0.442 18.603 19.000 0.075 0.000 0.794 75 A HN 0.642 nan 8.150 nan 0.000 0.465 76 D N -1.071 119.402 120.400 0.121 0.000 2.317 76 D HA 0.015 4.622 4.640 -0.054 0.000 0.234 76 D C 0.542 176.967 176.300 0.208 0.000 1.112 76 D CA -0.671 53.419 54.000 0.151 0.000 0.840 76 D CB 0.304 41.157 40.800 0.088 0.000 1.078 76 D HN 0.462 nan 8.370 nan 0.000 0.486 77 W N 4.058 125.402 121.300 0.073 0.000 2.358 77 W HA -0.180 4.446 4.660 -0.055 0.000 0.303 77 W C 0.743 177.318 176.519 0.093 0.000 1.208 77 W CA 0.950 58.379 57.345 0.140 0.000 1.274 77 W CB 0.298 29.847 29.460 0.148 0.000 1.138 77 W HN 0.507 nan 8.180 nan 0.000 0.515 78 D N -0.320 120.235 120.400 0.259 0.000 2.149 78 D HA -0.168 4.439 4.640 -0.054 0.000 0.201 78 D C 2.129 178.390 176.300 -0.064 0.000 0.972 78 D CA 1.316 55.353 54.000 0.061 0.000 0.835 78 D CB -0.544 40.305 40.800 0.081 0.000 0.966 78 D HN 0.372 nan 8.370 nan 0.000 0.476 79 Q N 0.281 120.069 119.800 -0.019 0.000 2.119 79 Q HA -0.016 4.291 4.340 -0.054 0.000 0.201 79 Q C 2.192 178.128 176.000 -0.107 0.000 0.972 79 Q CA 1.144 56.913 55.803 -0.056 0.000 0.847 79 Q CB -0.045 28.681 28.738 -0.020 0.000 0.903 79 Q HN 0.198 nan 8.270 nan 0.000 0.433 80 A N 1.228 123.986 122.820 -0.104 0.000 1.902 80 A HA -0.157 4.130 4.320 -0.054 0.000 0.217 80 A C 2.299 179.722 177.584 -0.267 0.000 1.181 80 A CA 1.627 53.581 52.037 -0.137 0.000 0.623 80 A CB -0.739 18.207 19.000 -0.089 0.000 0.818 80 A HN 0.400 nan 8.150 nan 0.000 0.443 81 A N -0.524 121.974 122.820 -0.536 0.000 1.902 81 A HA 0.119 4.406 4.320 -0.054 0.000 0.217 81 A C 2.399 179.752 177.584 -0.385 0.000 1.181 81 A CA 1.903 53.465 52.037 -0.791 0.000 0.623 81 A CB -1.337 17.030 19.000 -1.055 0.000 0.818 81 A HN 0.741 nan 8.150 nan 0.000 0.443 82 G N -0.321 108.318 108.800 -0.269 0.000 2.422 82 G HA2 -0.102 3.825 3.960 -0.054 0.000 0.218 82 G HA3 -0.102 3.825 3.960 -0.054 0.000 0.218 82 G C 1.450 176.243 174.900 -0.178 0.000 1.140 82 G CA 1.118 46.105 45.100 -0.189 0.000 0.775 82 G HN 0.479 nan 8.290 nan 0.000 0.545 83 L N 0.998 122.118 121.223 -0.173 0.000 2.012 83 L HA -0.052 4.255 4.340 -0.054 0.000 0.210 83 L C 2.535 179.289 176.870 -0.195 0.000 1.073 83 L CA 1.392 56.138 54.840 -0.157 0.000 0.748 83 L CB -0.414 41.565 42.059 -0.134 0.000 0.891 83 L HN 0.097 nan 8.230 nan 0.000 0.431 84 I N -0.433 119.991 120.570 -0.242 0.000 2.208 84 I HA -0.265 3.873 4.170 -0.054 0.000 0.245 84 I C 2.505 178.414 176.117 -0.348 0.000 1.097 84 I CA 1.189 62.297 61.300 -0.321 0.000 1.363 84 I CB -1.566 36.221 38.000 -0.355 0.000 1.051 84 I HN 0.419 nan 8.210 nan 0.000 0.413 85 Q N 0.192 119.820 119.800 -0.287 0.000 2.167 85 Q HA -0.110 4.197 4.340 -0.054 0.000 0.202 85 Q C 2.275 178.148 176.000 -0.211 0.000 0.970 85 Q CA 1.534 57.187 55.803 -0.251 0.000 0.855 85 Q CB -0.837 27.785 28.738 -0.194 0.000 0.911 85 Q HN 0.480 nan 8.270 nan 0.000 0.438 86 T N 1.484 115.925 114.554 -0.187 0.000 2.665 86 T HA -0.190 4.127 4.350 -0.054 0.000 0.268 86 T C 1.839 176.428 174.700 -0.184 0.000 1.035 86 T CA 1.720 63.717 62.100 -0.172 0.000 1.151 86 T CB -0.298 68.484 68.868 -0.143 0.000 0.862 86 T HN 0.440 nan 8.240 nan 0.000 0.438 87 A N 0.938 123.663 122.820 -0.158 0.000 1.865 87 A HA -0.088 4.200 4.320 -0.054 0.000 0.217 87 A C 2.621 180.147 177.584 -0.097 0.000 1.191 87 A CA 1.743 53.733 52.037 -0.079 0.000 0.623 87 A CB -1.130 17.819 19.000 -0.085 0.000 0.826 87 A HN 0.355 nan 8.150 nan 0.000 0.444 88 V N 0.128 119.920 119.914 -0.203 0.000 2.295 88 V HA -0.282 3.805 4.120 -0.054 0.000 0.246 88 V C 2.418 178.449 176.094 -0.106 0.000 1.049 88 V CA 2.393 64.586 62.300 -0.178 0.000 1.024 88 V CB -0.941 30.686 31.823 -0.327 0.000 0.648 88 V HN 0.655 nan 8.190 nan 0.000 0.447 89 E N -0.254 119.861 120.200 -0.141 0.000 2.106 89 E HA -0.145 4.172 4.350 -0.054 0.000 0.192 89 E C 2.263 178.762 176.600 -0.168 0.000 0.984 89 E CA 1.698 58.022 56.400 -0.128 0.000 0.806 89 E CB -0.205 29.416 29.700 -0.131 0.000 0.750 89 E HN 0.608 nan 8.360 nan 0.000 0.458 90 T N -0.085 114.303 114.554 -0.276 0.000 2.852 90 T HA -0.003 4.314 4.350 -0.054 0.000 0.256 90 T C 1.238 175.637 174.700 -0.502 0.000 1.038 90 T CA 0.869 62.666 62.100 -0.504 0.000 1.141 90 T CB -0.077 68.282 68.868 -0.847 0.000 0.869 90 T HN 0.120 nan 8.240 nan 0.000 0.439 91 F N 0.044 119.972 119.950 -0.037 0.000 2.682 91 F HA 0.429 4.923 4.527 -0.054 0.000 0.308 91 F C 1.809 177.606 175.800 -0.006 0.000 1.093 91 F CA -0.230 57.758 58.000 -0.019 0.000 1.244 91 F CB 0.742 39.730 39.000 -0.020 0.000 1.052 91 F HN 0.314 nan 8.300 nan 0.000 0.573 92 G N 0.821 109.690 108.800 0.115 0.000 2.157 92 G HA2 0.036 3.963 3.960 -0.054 0.000 0.248 92 G HA3 0.036 3.963 3.960 -0.054 0.000 0.248 92 G C 0.352 175.325 174.900 0.121 0.000 0.979 92 G CA -0.191 44.965 45.100 0.093 0.000 0.650 92 G HN 0.906 nan 8.290 nan 0.000 0.529 93 G N -1.617 107.260 108.800 0.129 0.000 2.325 93 G HA2 0.642 4.570 3.960 -0.054 0.000 0.295 93 G HA3 0.642 4.570 3.960 -0.054 0.000 0.295 93 G C -2.080 172.899 174.900 0.132 0.000 1.274 93 G CA 0.081 45.292 45.100 0.184 0.000 0.857 93 G HN 1.491 nan 8.290 nan 0.000 0.499 94 L N -0.123 121.251 121.223 0.252 0.000 2.493 94 L HA 0.707 5.014 4.340 -0.054 0.000 0.265 94 L C -0.615 176.554 176.870 0.499 0.000 0.954 94 L CA -0.502 54.469 54.840 0.219 0.000 0.844 94 L CB 2.153 44.178 42.059 -0.056 0.000 1.302 94 L HN 0.615 nan 8.230 nan 0.000 0.405 95 D N 2.741 123.352 120.400 0.351 0.000 2.482 95 D HA 0.249 4.856 4.640 -0.054 0.000 0.251 95 D C -0.481 175.984 176.300 0.275 0.000 1.073 95 D CA 0.739 54.920 54.000 0.301 0.000 0.892 95 D CB 1.501 42.367 40.800 0.111 0.000 1.202 95 D HN 0.233 nan 8.370 nan 0.000 0.496 96 V N 2.114 122.154 119.914 0.210 0.000 2.623 96 V HA 0.307 4.394 4.120 -0.054 0.000 0.304 96 V C -1.085 175.045 176.094 0.060 0.000 1.054 96 V CA -0.902 61.457 62.300 0.097 0.000 0.882 96 V CB 2.798 34.568 31.823 -0.089 0.000 1.002 96 V HN -0.021 nan 8.190 nan 0.000 0.424 97 L N 6.406 127.710 121.223 0.135 0.000 2.305 97 L HA 0.755 5.063 4.340 -0.054 0.000 0.284 97 L C -0.678 176.174 176.870 -0.031 0.000 1.013 97 L CA -0.005 54.846 54.840 0.019 0.000 0.819 97 L CB 1.705 43.794 42.059 0.050 0.000 1.227 97 L HN 0.452 nan 8.230 nan 0.000 0.417 98 V N 5.353 125.212 119.914 -0.092 0.000 2.313 98 V HA 0.437 4.525 4.120 -0.054 0.000 0.278 98 V C -0.172 175.879 176.094 -0.073 0.000 1.017 98 V CA -0.703 61.561 62.300 -0.061 0.000 0.823 98 V CB 0.984 32.775 31.823 -0.053 0.000 1.010 98 V HN 0.711 nan 8.190 nan 0.000 0.443 99 N N 3.886 122.499 118.700 -0.145 0.000 2.406 99 N HA 0.190 4.898 4.740 -0.054 0.000 0.251 99 N C 0.600 176.040 175.510 -0.117 0.000 1.069 99 N CA 0.106 52.959 53.050 -0.329 0.000 0.947 99 N CB 1.425 39.313 38.487 -0.997 0.000 1.111 99 N HN 0.793 nan 8.380 nan 0.000 0.497 100 N N 1.357 120.066 118.700 0.014 0.000 2.325 100 N HA 0.091 4.798 4.740 -0.054 0.000 0.220 100 N C -0.215 175.369 175.510 0.124 0.000 1.176 100 N CA -0.233 52.905 53.050 0.146 0.000 0.861 100 N CB 0.352 38.947 38.487 0.180 0.000 1.230 100 N HN 0.436 nan 8.380 nan 0.000 0.479 101 A N 0.161 123.013 122.820 0.053 0.000 2.546 101 A HA 0.538 4.826 4.320 -0.054 0.000 0.243 101 A C 0.534 178.071 177.584 -0.078 0.000 1.063 101 A CA 0.731 52.770 52.037 0.003 0.000 0.757 101 A CB -0.495 18.493 19.000 -0.020 0.000 0.991 101 A HN 0.417 nan 8.150 nan 0.000 0.503 102 G N 0.822 109.551 108.800 -0.117 0.000 2.720 102 G HA2 0.614 4.542 3.960 -0.054 0.000 0.295 102 G HA3 0.614 4.542 3.960 -0.054 0.000 0.295 102 G C -0.801 174.055 174.900 -0.074 0.000 1.437 102 G CA -0.110 44.787 45.100 -0.339 0.000 0.886 102 G HN 1.486 nan 8.290 nan 0.000 0.509 103 I N -1.674 118.909 120.570 0.021 0.000 3.174 103 I HA 0.904 5.042 4.170 -0.054 0.000 0.313 103 I C -0.610 175.688 176.117 0.301 0.000 1.155 103 I CA -1.548 59.837 61.300 0.142 0.000 0.977 103 I CB 2.357 40.397 38.000 0.066 0.000 1.248 103 I HN 0.560 nan 8.210 nan 0.000 0.453 104 V N 0.736 120.727 119.914 0.129 0.000 2.823 104 V HA 0.732 4.819 4.120 -0.054 0.000 0.312 104 V C -0.498 175.623 176.094 0.046 0.000 1.072 104 V CA -0.611 61.725 62.300 0.060 0.000 0.937 104 V CB 1.827 33.576 31.823 -0.123 0.000 1.013 104 V HN 0.852 nan 8.190 nan 0.000 0.430 105 R N 1.679 122.209 120.500 0.050 0.000 2.644 105 R HA 0.363 4.670 4.340 -0.054 0.000 0.271 105 R C -1.227 175.094 176.300 0.035 0.000 1.687 105 R CA -0.446 55.680 56.100 0.042 0.000 1.655 105 R CB 0.635 30.971 30.300 0.060 0.000 1.285 105 R HN 0.844 nan 8.270 nan 0.000 0.643 106 D N 2.191 122.594 120.400 0.005 0.000 2.425 106 D HA 0.204 4.811 4.640 -0.054 0.000 0.247 106 D C 0.405 176.718 176.300 0.022 0.000 1.147 106 D CA 0.506 54.507 54.000 0.002 0.000 0.879 106 D CB 1.059 41.841 40.800 -0.030 0.000 1.179 106 D HN -0.011 nan 8.370 nan 0.000 0.456 107 R N 1.394 121.916 120.500 0.037 0.000 2.664 107 R HA 0.257 4.565 4.340 -0.054 0.000 0.266 107 R C -0.266 176.061 176.300 0.046 0.000 1.046 107 R CA -0.812 55.312 56.100 0.040 0.000 0.885 107 R CB 0.970 31.300 30.300 0.050 0.000 1.254 107 R HN 0.346 nan 8.270 nan 0.000 0.465 108 M N 2.201 121.825 119.600 0.039 0.000 2.252 108 M HA 0.070 4.518 4.480 -0.054 0.000 0.329 108 M C 1.951 178.281 176.300 0.050 0.000 1.101 108 M CA 0.398 55.723 55.300 0.042 0.000 1.117 108 M CB -0.071 32.549 32.600 0.032 0.000 1.563 108 M HN 0.611 nan 8.290 nan 0.000 0.445 109 I N 2.230 122.833 120.570 0.054 0.000 2.113 109 I HA -0.337 3.801 4.170 -0.054 0.000 0.242 109 I C 2.253 178.394 176.117 0.039 0.000 1.064 109 I CA 1.928 63.262 61.300 0.057 0.000 1.320 109 I CB -0.466 37.566 38.000 0.054 0.000 1.028 109 I HN 0.871 nan 8.210 nan 0.000 0.406 110 A N 0.320 123.158 122.820 0.029 0.000 2.076 110 A HA -0.177 4.111 4.320 -0.054 0.000 0.220 110 A C 1.703 179.299 177.584 0.020 0.000 1.160 110 A CA 1.815 53.863 52.037 0.019 0.000 0.653 110 A CB -0.481 18.529 19.000 0.016 0.000 0.801 110 A HN 0.489 nan 8.150 nan 0.000 0.455 111 N N -0.761 117.956 118.700 0.028 0.000 2.187 111 N HA 0.067 4.774 4.740 -0.054 0.000 0.212 111 N C -0.549 174.984 175.510 0.037 0.000 1.152 111 N CA 0.205 53.272 53.050 0.028 0.000 0.872 111 N CB 0.429 38.931 38.487 0.026 0.000 1.025 111 N HN 0.214 nan 8.380 nan 0.000 0.514 112 T N 0.981 115.564 114.554 0.048 0.000 2.794 112 T HA 0.213 4.531 4.350 -0.054 0.000 0.296 112 T C 0.825 175.564 174.700 0.063 0.000 0.949 112 T CA -0.355 61.788 62.100 0.071 0.000 1.101 112 T CB 0.983 69.916 68.868 0.108 0.000 0.905 112 T HN 0.173 nan 8.240 nan 0.000 0.516 113 S N 2.197 117.939 115.700 0.070 0.000 2.632 113 S HA 0.235 4.673 4.470 -0.054 0.000 0.267 113 S C 1.302 175.956 174.600 0.089 0.000 1.276 113 S CA -0.809 57.428 58.200 0.061 0.000 0.998 113 S CB 1.093 64.325 63.200 0.053 0.000 0.953 113 S HN 0.812 nan 8.310 nan 0.000 0.547 114 E N 0.906 121.145 120.200 0.065 0.000 2.085 114 E HA -0.199 4.119 4.350 -0.054 0.000 0.194 114 E C 2.355 179.046 176.600 0.151 0.000 0.994 114 E CA 1.636 58.089 56.400 0.088 0.000 0.801 114 E CB -0.633 29.093 29.700 0.043 0.000 0.743 114 E HN 0.910 nan 8.360 nan 0.000 0.453 115 E N 1.093 121.357 120.200 0.107 0.000 2.110 115 E HA -0.256 4.062 4.350 -0.054 0.000 0.193 115 E C 1.685 178.353 176.600 0.114 0.000 0.988 115 E CA 1.610 58.069 56.400 0.100 0.000 0.804 115 E CB -0.707 29.033 29.700 0.067 0.000 0.745 115 E HN 0.518 nan 8.360 nan 0.000 0.458 116 E N -1.320 118.952 120.200 0.121 0.000 2.106 116 E HA 0.010 4.327 4.350 -0.054 0.000 0.192 116 E C 1.892 178.580 176.600 0.146 0.000 0.984 116 E CA 0.972 57.441 56.400 0.114 0.000 0.806 116 E CB -0.225 29.537 29.700 0.103 0.000 0.750 116 E HN 0.634 nan 8.360 nan 0.000 0.458 117 F N 2.072 122.050 119.950 0.046 0.000 2.084 117 F HA -0.199 4.295 4.527 -0.055 0.000 0.296 117 F C 1.737 177.570 175.800 0.055 0.000 1.111 117 F CA 1.541 59.570 58.000 0.049 0.000 1.224 117 F CB 0.008 39.029 39.000 0.036 0.000 0.991 117 F HN -0.114 nan 8.300 nan 0.000 0.471 118 D N 0.636 121.178 120.400 0.237 0.000 2.117 118 D HA -0.168 4.439 4.640 -0.054 0.000 0.197 118 D C 2.362 178.662 176.300 0.001 0.000 0.987 118 D CA 1.541 55.615 54.000 0.123 0.000 0.829 118 D CB -0.699 40.203 40.800 0.171 0.000 0.961 118 D HN 0.401 nan 8.370 nan 0.000 0.460 119 A N 0.437 123.275 122.820 0.030 0.000 1.902 119 A HA -0.129 4.158 4.320 -0.054 0.000 0.217 119 A C 2.532 180.130 177.584 0.023 0.000 1.181 119 A CA 1.278 53.333 52.037 0.030 0.000 0.623 119 A CB -0.710 18.318 19.000 0.046 0.000 0.818 119 A HN 0.151 nan 8.150 nan 0.000 0.443 120 V N 0.546 120.466 119.914 0.010 0.000 2.307 120 V HA -0.216 3.872 4.120 -0.054 0.000 0.245 120 V C 2.434 178.549 176.094 0.035 0.000 1.045 120 V CA 1.618 63.971 62.300 0.087 0.000 1.024 120 V CB -0.662 31.204 31.823 0.073 0.000 0.651 120 V HN 0.493 nan 8.190 nan 0.000 0.449 121 I N 0.797 121.252 120.570 -0.192 0.000 2.208 121 I HA -0.230 3.907 4.170 -0.054 0.000 0.245 121 I C 2.697 178.791 176.117 -0.040 0.000 1.097 121 I CA 2.006 63.182 61.300 -0.207 0.000 1.363 121 I CB -1.716 36.017 38.000 -0.446 0.000 1.051 121 I HN 0.306 nan 8.210 nan 0.000 0.413 122 A N 0.521 123.331 122.820 -0.017 0.000 1.858 122 A HA -0.140 4.147 4.320 -0.054 0.000 0.216 122 A C 2.567 180.185 177.584 0.056 0.000 1.190 122 A CA 2.009 54.069 52.037 0.039 0.000 0.617 122 A CB -1.004 18.021 19.000 0.042 0.000 0.827 122 A HN 0.235 nan 8.150 nan 0.000 0.443 123 V N -0.362 119.569 119.914 0.027 0.000 2.307 123 V HA -0.207 3.880 4.120 -0.054 0.000 0.245 123 V C 2.451 178.524 176.094 -0.034 0.000 1.045 123 V CA 2.018 64.302 62.300 -0.027 0.000 1.024 123 V CB -0.966 30.793 31.823 -0.108 0.000 0.651 123 V HN 0.636 nan 8.190 nan 0.000 0.449 124 H N -1.141 117.952 119.070 0.039 0.000 2.276 124 H HA -0.000 4.524 4.556 -0.053 0.000 0.307 124 H C 2.103 177.433 175.328 0.004 0.000 1.061 124 H CA 1.923 57.973 56.048 0.003 0.000 1.336 124 H CB -0.109 29.576 29.762 -0.129 0.000 1.396 124 H HN 0.283 nan 8.280 nan 0.000 0.503 125 L N 1.302 122.596 121.223 0.119 0.000 2.102 125 L HA -0.019 4.289 4.340 -0.054 0.000 0.202 125 L C 2.471 179.458 176.870 0.195 0.000 1.076 125 L CA 1.584 56.481 54.840 0.094 0.000 0.761 125 L CB -0.421 41.654 42.059 0.028 0.000 0.921 125 L HN -0.005 nan 8.230 nan 0.000 0.444 126 K N -0.814 119.686 120.400 0.166 0.000 2.057 126 K HA -0.109 4.179 4.320 -0.054 0.000 0.207 126 K C 1.961 178.719 176.600 0.263 0.000 1.049 126 K CA 1.411 57.839 56.287 0.234 0.000 0.931 126 K CB -0.596 32.019 32.500 0.192 0.000 0.714 126 K HN 0.457 nan 8.250 nan 0.000 0.440 127 G N -0.279 108.641 108.800 0.200 0.000 2.421 127 G HA2 -0.262 3.666 3.960 -0.054 0.000 0.216 127 G HA3 -0.262 3.666 3.960 -0.054 0.000 0.216 127 G C 1.008 176.008 174.900 0.166 0.000 1.171 127 G CA 1.156 46.350 45.100 0.155 0.000 0.775 127 G HN 0.355 nan 8.290 nan 0.000 0.543 128 H N -0.939 118.185 119.070 0.090 0.000 2.321 128 H HA -0.007 4.517 4.556 -0.054 0.000 0.300 128 H C 2.048 177.421 175.328 0.075 0.000 1.087 128 H CA 1.488 57.582 56.048 0.077 0.000 1.319 128 H CB -0.414 29.409 29.762 0.102 0.000 1.379 128 H HN 0.371 nan 8.280 nan 0.000 0.501 129 F N 0.481 120.516 119.950 0.141 0.000 2.146 129 F HA -0.129 4.364 4.527 -0.056 0.000 0.298 129 F C 2.475 178.203 175.800 -0.120 0.000 1.096 129 F CA 1.056 59.097 58.000 0.069 0.000 1.275 129 F CB -0.296 38.795 39.000 0.152 0.000 1.008 129 F HN 0.174 nan 8.300 nan 0.000 0.480 130 A N -0.141 122.711 122.820 0.054 0.000 1.877 130 A HA -0.236 4.052 4.320 -0.054 0.000 0.216 130 A C 2.236 179.589 177.584 -0.386 0.000 1.186 130 A CA 2.516 54.271 52.037 -0.470 0.000 0.620 130 A CB -1.612 17.204 19.000 -0.307 0.000 0.822 130 A HN 0.507 nan 8.150 nan 0.000 0.443 131 T N -2.511 111.928 114.554 -0.190 0.000 2.821 131 T HA -0.111 4.206 4.350 -0.054 0.000 0.267 131 T C 1.909 176.488 174.700 -0.201 0.000 1.046 131 T CA 1.629 63.629 62.100 -0.167 0.000 1.139 131 T CB -0.454 68.330 68.868 -0.140 0.000 0.871 131 T HN 0.355 nan 8.240 nan 0.000 0.454 132 M N 0.907 120.377 119.600 -0.216 0.000 2.117 132 M HA -0.005 4.443 4.480 -0.054 0.000 0.262 132 M C 2.673 178.805 176.300 -0.280 0.000 1.065 132 M CA 1.996 57.170 55.300 -0.209 0.000 1.114 132 M CB -0.330 32.121 32.600 -0.247 0.000 1.361 132 M HN 0.257 nan 8.290 nan 0.000 0.408 133 R N 0.099 120.322 120.500 -0.462 0.000 2.073 133 R HA -0.158 4.149 4.340 -0.054 0.000 0.234 133 R C 1.916 177.966 176.300 -0.416 0.000 1.134 133 R CA 1.943 57.760 56.100 -0.470 0.000 0.952 133 R CB -0.837 29.116 30.300 -0.578 0.000 0.850 133 R HN 0.437 nan 8.270 nan 0.000 0.433 134 H N -0.315 118.586 119.070 -0.281 0.000 2.403 134 H HA 0.186 4.710 4.556 -0.053 0.000 0.298 134 H C 1.869 177.052 175.328 -0.241 0.000 1.059 134 H CA 1.410 57.313 56.048 -0.243 0.000 1.363 134 H CB -0.313 29.273 29.762 -0.294 0.000 1.410 134 H HN 0.441 nan 8.280 nan 0.000 0.528 135 A N 1.300 123.993 122.820 -0.211 0.000 1.898 135 A HA -0.046 4.241 4.320 -0.054 0.000 0.216 135 A C 2.676 180.070 177.584 -0.318 0.000 1.181 135 A CA 1.570 53.331 52.037 -0.460 0.000 0.620 135 A CB -0.715 17.941 19.000 -0.572 0.000 0.819 135 A HN 0.408 nan 8.150 nan 0.000 0.442 136 A N -0.073 122.742 122.820 -0.008 0.000 1.902 136 A HA 0.171 4.458 4.320 -0.054 0.000 0.217 136 A C 2.494 180.117 177.584 0.065 0.000 1.181 136 A CA 2.014 54.187 52.037 0.228 0.000 0.623 136 A CB -0.998 18.129 19.000 0.212 0.000 0.818 136 A HN 1.050 nan 8.150 nan 0.000 0.443 137 A N -1.418 121.392 122.820 -0.017 0.000 1.933 137 A HA -0.118 4.170 4.320 -0.054 0.000 0.218 137 A C 2.139 179.697 177.584 -0.043 0.000 1.175 137 A CA 1.744 53.758 52.037 -0.038 0.000 0.628 137 A CB -0.775 18.230 19.000 0.009 0.000 0.814 137 A HN 0.770 nan 8.150 nan 0.000 0.444 138 Y N -0.853 119.345 120.300 -0.170 0.000 2.133 138 Y HA -0.207 4.310 4.550 -0.055 0.000 0.287 138 Y C 2.234 178.066 175.900 -0.113 0.000 1.134 138 Y CA 1.640 59.619 58.100 -0.201 0.000 1.133 138 Y CB -0.439 37.809 38.460 -0.353 0.000 0.987 138 Y HN 0.429 nan 8.280 nan 0.000 0.502 139 W N 0.646 121.831 121.300 -0.191 0.000 2.358 139 W HA -0.193 4.435 4.660 -0.054 0.000 0.303 139 W C 2.882 179.204 176.519 -0.328 0.000 1.208 139 W CA 2.443 59.650 57.345 -0.230 0.000 1.274 139 W CB -1.374 28.117 29.460 0.052 0.000 1.138 139 W HN 0.209 nan 8.180 nan 0.000 0.515 140 R N 0.592 120.896 120.500 -0.327 0.000 2.081 140 R HA -0.038 4.269 4.340 -0.054 0.000 0.235 140 R C 2.369 178.468 176.300 -0.335 0.000 1.131 140 R CA 1.975 57.644 56.100 -0.719 0.000 0.960 140 R CB -1.836 27.916 30.300 -0.912 0.000 0.856 140 R HN 0.289 nan 8.270 nan 0.000 0.436 141 G N 0.716 109.367 108.800 -0.248 0.000 2.418 141 G HA2 -0.158 3.770 3.960 -0.054 0.000 0.217 141 G HA3 -0.158 3.770 3.960 -0.054 0.000 0.217 141 G C 1.742 176.539 174.900 -0.172 0.000 1.158 141 G CA 0.947 45.941 45.100 -0.176 0.000 0.771 141 G HN 0.434 nan 8.290 nan 0.000 0.545 142 L N 0.346 121.427 121.223 -0.237 0.000 2.027 142 L HA -0.074 4.234 4.340 -0.054 0.000 0.206 142 L C 3.106 179.921 176.870 -0.091 0.000 1.074 142 L CA 1.327 56.061 54.840 -0.178 0.000 0.745 142 L CB -0.562 41.364 42.059 -0.222 0.000 0.898 142 L HN 0.343 nan 8.230 nan 0.000 0.433 143 S N 0.076 115.732 115.700 -0.072 0.000 2.387 143 S HA -0.268 4.169 4.470 -0.054 0.000 0.230 143 S C 2.305 176.886 174.600 -0.032 0.000 1.035 143 S CA 2.050 60.236 58.200 -0.023 0.000 1.014 143 S CB -0.141 63.082 63.200 0.038 0.000 0.836 143 S HN 0.432 nan 8.310 nan 0.000 0.466 144 K N 0.424 120.786 120.400 -0.063 0.000 2.148 144 K HA 0.321 4.609 4.320 -0.054 0.000 0.204 144 K C 2.022 178.601 176.600 -0.035 0.000 1.050 144 K CA 1.460 57.720 56.287 -0.046 0.000 0.942 144 K CB -1.210 31.253 32.500 -0.061 0.000 0.724 144 K HN 0.614 nan 8.250 nan 0.000 0.446 145 A N -0.697 122.097 122.820 -0.043 0.000 2.238 145 A HA 0.458 4.745 4.320 -0.054 0.000 0.208 145 A C 1.980 179.552 177.584 -0.021 0.000 1.177 145 A CA 1.062 53.081 52.037 -0.031 0.000 0.804 145 A CB -0.620 18.358 19.000 -0.037 0.000 0.823 145 A HN 1.565 nan 8.150 nan 0.000 0.482 146 G N -2.534 106.255 108.800 -0.019 0.000 2.143 146 G HA2 0.047 3.974 3.960 -0.054 0.000 0.249 146 G HA3 0.047 3.974 3.960 -0.054 0.000 0.249 146 G C 0.363 175.257 174.900 -0.010 0.000 0.981 146 G CA 1.055 46.149 45.100 -0.010 0.000 0.665 146 G HN 1.231 nan 8.290 nan 0.000 0.528 147 K N -0.338 120.052 120.400 -0.016 0.000 2.090 147 K HA 0.974 5.261 4.320 -0.054 0.000 0.249 147 K C 0.671 177.267 176.600 -0.007 0.000 0.995 147 K CA 0.419 56.700 56.287 -0.011 0.000 0.914 147 K CB 0.702 33.192 32.500 -0.016 0.000 1.057 147 K HN 1.920 nan 8.250 nan 0.000 0.462 148 A N 0.492 123.312 122.820 0.001 0.000 2.488 148 A HA 0.534 4.821 4.320 -0.054 0.000 0.249 148 A C -0.348 177.237 177.584 0.001 0.000 1.083 148 A CA -0.151 51.885 52.037 -0.002 0.000 0.768 148 A CB -0.058 18.944 19.000 0.002 0.000 1.017 148 A HN 0.849 nan 8.150 nan 0.000 0.496 149 V N 3.023 122.921 119.914 -0.026 0.000 2.569 149 V HA 0.389 4.477 4.120 -0.054 0.000 0.301 149 V C -0.935 175.074 176.094 -0.143 0.000 1.044 149 V CA -0.411 61.845 62.300 -0.074 0.000 0.874 149 V CB 1.938 33.723 31.823 -0.064 0.000 1.002 149 V HN 0.944 nan 8.190 nan 0.000 0.424 150 D N 3.461 123.748 120.400 -0.188 0.000 2.656 150 D HA 0.439 5.047 4.640 -0.054 0.000 0.303 150 D C 0.365 176.472 176.300 -0.321 0.000 1.199 150 D CA 0.012 53.884 54.000 -0.213 0.000 0.797 150 D CB 0.930 41.651 40.800 -0.132 0.000 1.170 150 D HN 0.681 nan 8.370 nan 0.000 0.509 151 G N 1.312 109.760 108.800 -0.587 0.000 2.451 151 G HA2 0.660 4.588 3.960 -0.054 0.000 0.303 151 G HA3 0.660 4.588 3.960 -0.054 0.000 0.303 151 G C -0.325 174.183 174.900 -0.654 0.000 1.166 151 G CA -0.590 43.922 45.100 -0.980 0.000 0.884 151 G HN 0.152 nan 8.290 nan 0.000 0.514 152 R N 0.242 120.442 120.500 -0.500 0.000 2.522 152 R HA 0.357 4.665 4.340 -0.054 0.000 0.283 152 R C -1.280 175.015 176.300 -0.008 0.000 1.074 152 R CA -0.584 55.400 56.100 -0.192 0.000 0.925 152 R CB 1.839 32.083 30.300 -0.093 0.000 1.205 152 R HN 0.482 nan 8.270 nan 0.000 0.436 153 I N 4.184 124.769 120.570 0.025 0.000 2.406 153 I HA 0.443 4.581 4.170 -0.054 0.000 0.290 153 I C -0.417 175.741 176.117 0.068 0.000 0.999 153 I CA -0.970 60.389 61.300 0.099 0.000 1.124 153 I CB 1.753 39.831 38.000 0.129 0.000 1.289 153 I HN 0.384 nan 8.210 nan 0.000 0.441 154 I N 6.458 127.066 120.570 0.064 0.000 2.410 154 I HA 0.320 4.457 4.170 -0.054 0.000 0.286 154 I C -0.145 176.017 176.117 0.075 0.000 1.009 154 I CA -0.279 61.071 61.300 0.083 0.000 1.111 154 I CB 1.015 39.067 38.000 0.088 0.000 1.262 154 I HN 0.451 nan 8.210 nan 0.000 0.443 155 N N 3.358 122.135 118.700 0.128 0.000 2.482 155 N HA 0.495 5.203 4.740 -0.054 0.000 0.279 155 N C -0.552 175.129 175.510 0.285 0.000 1.182 155 N CA -0.440 52.741 53.050 0.218 0.000 0.969 155 N CB 1.464 40.139 38.487 0.313 0.000 1.201 155 N HN 0.391 nan 8.380 nan 0.000 0.523 156 T N -0.050 114.793 114.554 0.483 0.000 2.893 156 T HA 0.281 4.599 4.350 -0.054 0.000 0.324 156 T C 0.566 175.366 174.700 0.168 0.000 1.082 156 T CA -0.417 61.870 62.100 0.311 0.000 0.983 156 T CB 0.857 69.920 68.868 0.324 0.000 1.005 156 T HN 0.339 nan 8.240 nan 0.000 0.475 157 S N 2.432 118.186 115.700 0.089 0.000 2.495 157 S HA 0.841 5.279 4.470 -0.054 0.000 0.273 157 S C 0.049 174.636 174.600 -0.020 0.000 1.156 157 S CA -0.473 57.714 58.200 -0.021 0.000 1.032 157 S CB 1.089 64.287 63.200 -0.002 0.000 1.160 157 S HN 0.652 nan 8.310 nan 0.000 0.489 158 S N -2.235 113.436 115.700 -0.049 0.000 2.567 158 S HA 0.494 4.932 4.470 -0.054 0.000 0.270 158 S C 0.739 175.318 174.600 -0.035 0.000 1.152 158 S CA 0.034 58.217 58.200 -0.028 0.000 0.835 158 S CB 0.598 63.785 63.200 -0.022 0.000 1.115 158 S HN 0.946 nan 8.310 nan 0.000 0.459 159 G N 1.741 110.491 108.800 -0.084 0.000 2.475 159 G HA2 -0.100 3.828 3.960 -0.054 0.000 0.220 159 G HA3 -0.100 3.828 3.960 -0.054 0.000 0.220 159 G C 1.555 176.458 174.900 0.004 0.000 1.125 159 G CA 1.318 46.380 45.100 -0.064 0.000 0.755 159 G HN 1.174 nan 8.290 nan 0.000 0.565 160 A N 0.756 123.537 122.820 -0.065 0.000 1.940 160 A HA 0.126 4.414 4.320 -0.054 0.000 0.219 160 A C 2.677 180.292 177.584 0.051 0.000 1.176 160 A CA 2.102 54.177 52.037 0.064 0.000 0.631 160 A CB -0.895 18.229 19.000 0.205 0.000 0.814 160 A HN 0.542 nan 8.150 nan 0.000 0.446 161 G N -0.752 108.032 108.800 -0.026 0.000 2.448 161 G HA2 0.030 3.958 3.960 -0.054 0.000 0.218 161 G HA3 0.030 3.958 3.960 -0.054 0.000 0.218 161 G C 1.487 176.417 174.900 0.051 0.000 1.135 161 G CA 0.879 45.963 45.100 -0.026 0.000 0.784 161 G HN 0.436 nan 8.290 nan 0.000 0.543 162 L N -1.127 120.132 121.223 0.060 0.000 2.145 162 L HA 0.160 4.467 4.340 -0.054 0.000 0.201 162 L C 2.572 179.459 176.870 0.028 0.000 1.075 162 L CA 0.853 55.717 54.840 0.040 0.000 0.773 162 L CB -0.057 42.017 42.059 0.025 0.000 0.936 162 L HN 0.114 nan 8.230 nan 0.000 0.451 163 Q N -0.651 119.214 119.800 0.108 0.000 2.214 163 Q HA 0.340 4.648 4.340 -0.054 0.000 0.229 163 Q C 0.268 176.344 176.000 0.128 0.000 0.835 163 Q CA 0.415 56.262 55.803 0.073 0.000 0.953 163 Q CB 1.544 30.300 28.738 0.030 0.000 1.131 163 Q HN 0.400 nan 8.270 nan 0.000 0.501 164 G N 0.394 109.298 108.800 0.174 0.000 2.712 164 G HA2 -0.078 3.850 3.960 -0.054 0.000 0.686 164 G HA3 -0.078 3.850 3.960 -0.054 0.000 0.686 164 G C -0.636 174.400 174.900 0.226 0.000 1.321 164 G CA -0.203 44.995 45.100 0.164 0.000 0.813 164 G HN 0.159 nan 8.290 nan 0.000 0.599 165 S N -0.451 115.356 115.700 0.177 0.000 2.677 165 S HA 0.577 5.014 4.470 -0.054 0.000 0.283 165 S C 0.147 174.818 174.600 0.118 0.000 1.159 165 S CA -0.069 58.236 58.200 0.176 0.000 1.001 165 S CB 1.506 64.790 63.200 0.140 0.000 1.032 165 S HN 1.604 nan 8.310 nan 0.000 0.487 166 V N 4.611 124.586 119.914 0.102 0.000 2.673 166 V HA 0.377 4.465 4.120 -0.054 0.000 0.303 166 V C 1.772 177.898 176.094 0.054 0.000 1.046 166 V CA 1.652 63.994 62.300 0.070 0.000 1.126 166 V CB 0.471 32.328 31.823 0.057 0.000 0.934 166 V HN 1.498 nan 8.190 nan 0.000 0.487 167 G N 3.927 112.756 108.800 0.049 0.000 2.179 167 G HA2 -0.259 3.668 3.960 -0.054 0.000 0.260 167 G HA3 -0.259 3.668 3.960 -0.054 0.000 0.260 167 G C 0.297 175.219 174.900 0.037 0.000 0.977 167 G CA 0.493 45.615 45.100 0.036 0.000 0.641 167 G HN 0.769 nan 8.290 nan 0.000 0.533 168 Q N -0.505 119.329 119.800 0.058 0.000 2.139 168 Q HA 0.423 4.731 4.340 -0.054 0.000 0.301 168 Q C 1.849 177.925 176.000 0.126 0.000 0.874 168 Q CA 0.125 55.974 55.803 0.076 0.000 1.116 168 Q CB 0.889 29.657 28.738 0.050 0.000 1.278 168 Q HN 0.401 nan 8.270 nan 0.000 0.426 169 G N 2.399 111.265 108.800 0.109 0.000 2.440 169 G HA2 -0.320 3.608 3.960 -0.054 0.000 0.218 169 G HA3 -0.320 3.608 3.960 -0.054 0.000 0.218 169 G C 1.346 176.319 174.900 0.123 0.000 1.154 169 G CA 1.433 46.602 45.100 0.116 0.000 0.767 169 G HN 0.500 nan 8.290 nan 0.000 0.552 170 N N 0.423 119.204 118.700 0.134 0.000 2.043 170 N HA -0.232 4.475 4.740 -0.054 0.000 0.193 170 N C 1.981 177.497 175.510 0.011 0.000 1.037 170 N CA 1.908 55.008 53.050 0.083 0.000 0.851 170 N CB -1.126 37.408 38.487 0.078 0.000 1.027 170 N HN 0.429 nan 8.380 nan 0.000 0.422 171 Y N 1.362 121.608 120.300 -0.091 0.000 2.165 171 Y HA -0.139 4.379 4.550 -0.053 0.000 0.286 171 Y C 2.455 178.254 175.900 -0.169 0.000 1.155 171 Y CA 1.992 59.983 58.100 -0.183 0.000 1.164 171 Y CB -0.420 37.955 38.460 -0.142 0.000 0.978 171 Y HN 0.101 nan 8.280 nan 0.000 0.513 172 S N 0.300 116.017 115.700 0.028 0.000 2.356 172 S HA -0.238 4.200 4.470 -0.054 0.000 0.223 172 S C 2.270 176.830 174.600 -0.068 0.000 1.032 172 S CA 1.173 59.363 58.200 -0.016 0.000 1.005 172 S CB -0.885 62.367 63.200 0.086 0.000 0.867 172 S HN 0.639 nan 8.310 nan 0.000 0.449 173 A N 1.616 124.419 122.820 -0.029 0.000 1.902 173 A HA 0.125 4.413 4.320 -0.054 0.000 0.217 173 A C 2.374 179.905 177.584 -0.089 0.000 1.181 173 A CA 1.717 53.746 52.037 -0.014 0.000 0.623 173 A CB -1.145 17.886 19.000 0.051 0.000 0.818 173 A HN 0.514 nan 8.150 nan 0.000 0.443 174 A N -0.314 122.396 122.820 -0.183 0.000 1.877 174 A HA -0.146 4.142 4.320 -0.054 0.000 0.216 174 A C 2.045 179.461 177.584 -0.281 0.000 1.186 174 A CA 1.851 53.751 52.037 -0.228 0.000 0.620 174 A CB -0.347 18.486 19.000 -0.277 0.000 0.822 174 A HN 0.327 nan 8.150 nan 0.000 0.443 175 K N 0.039 120.187 120.400 -0.421 0.000 2.211 175 K HA 0.049 4.337 4.320 -0.054 0.000 0.203 175 K C 2.159 178.655 176.600 -0.174 0.000 1.050 175 K CA 1.190 57.251 56.287 -0.378 0.000 0.945 175 K CB -0.846 31.345 32.500 -0.515 0.000 0.732 175 K HN 0.464 nan 8.250 nan 0.000 0.451 176 A N 1.046 123.804 122.820 -0.104 0.000 1.877 176 A HA -0.062 4.226 4.320 -0.054 0.000 0.216 176 A C 2.496 180.087 177.584 0.012 0.000 1.186 176 A CA 2.007 54.043 52.037 -0.000 0.000 0.620 176 A CB -1.120 17.909 19.000 0.049 0.000 0.822 176 A HN 0.353 nan 8.150 nan 0.000 0.443 177 G N -0.084 108.709 108.800 -0.013 0.000 2.442 177 G HA2 -0.196 3.732 3.960 -0.054 0.000 0.219 177 G HA3 -0.196 3.732 3.960 -0.054 0.000 0.219 177 G C 1.513 176.429 174.900 0.027 0.000 1.141 177 G CA 1.149 46.260 45.100 0.018 0.000 0.763 177 G HN 0.478 nan 8.290 nan 0.000 0.554 178 I N 1.236 121.782 120.570 -0.040 0.000 2.252 178 I HA -0.137 4.001 4.170 -0.054 0.000 0.245 178 I C 3.274 179.407 176.117 0.026 0.000 1.102 178 I CA 0.879 62.156 61.300 -0.039 0.000 1.385 178 I CB -0.163 37.696 38.000 -0.236 0.000 1.064 178 I HN 0.241 nan 8.210 nan 0.000 0.414 179 A N 0.244 123.074 122.820 0.015 0.000 1.865 179 A HA -0.233 4.055 4.320 -0.054 0.000 0.217 179 A C 2.389 180.013 177.584 0.065 0.000 1.191 179 A CA 2.635 54.698 52.037 0.044 0.000 0.623 179 A CB -1.168 17.861 19.000 0.048 0.000 0.826 179 A HN 0.375 nan 8.150 nan 0.000 0.444 180 T N -0.157 114.442 114.554 0.076 0.000 2.821 180 T HA -0.078 4.239 4.350 -0.054 0.000 0.267 180 T C 1.787 176.536 174.700 0.081 0.000 1.046 180 T CA 1.306 63.454 62.100 0.081 0.000 1.139 180 T CB -0.299 68.615 68.868 0.077 0.000 0.871 180 T HN 0.279 nan 8.240 nan 0.000 0.454 181 L N 1.324 122.605 121.223 0.097 0.000 2.131 181 L HA -0.077 4.231 4.340 -0.054 0.000 0.210 181 L C 2.417 179.334 176.870 0.079 0.000 1.092 181 L CA 1.735 56.644 54.840 0.115 0.000 0.759 181 L CB -1.185 40.972 42.059 0.164 0.000 0.903 181 L HN 0.178 nan 8.230 nan 0.000 0.435 182 T N -0.122 114.479 114.554 0.078 0.000 2.684 182 T HA -0.201 4.116 4.350 -0.054 0.000 0.267 182 T C 1.938 176.662 174.700 0.041 0.000 1.036 182 T CA 1.928 64.066 62.100 0.064 0.000 1.148 182 T CB -0.356 68.554 68.868 0.070 0.000 0.863 182 T HN 0.325 nan 8.240 nan 0.000 0.436 183 L N 0.713 121.960 121.223 0.041 0.000 2.012 183 L HA -0.112 4.196 4.340 -0.054 0.000 0.210 183 L C 2.686 179.571 176.870 0.024 0.000 1.073 183 L CA 1.064 55.921 54.840 0.029 0.000 0.748 183 L CB -0.925 41.157 42.059 0.038 0.000 0.891 183 L HN 0.158 nan 8.230 nan 0.000 0.431 184 V N 0.287 120.224 119.914 0.037 0.000 2.307 184 V HA -0.168 3.920 4.120 -0.054 0.000 0.245 184 V C 2.705 178.808 176.094 0.015 0.000 1.045 184 V CA 1.932 64.253 62.300 0.035 0.000 1.024 184 V CB -1.381 30.480 31.823 0.063 0.000 0.651 184 V HN 0.551 nan 8.190 nan 0.000 0.449 185 G N 0.004 108.811 108.800 0.011 0.000 2.491 185 G HA2 -0.305 3.622 3.960 -0.054 0.000 0.218 185 G HA3 -0.305 3.622 3.960 -0.054 0.000 0.218 185 G C 1.792 176.671 174.900 -0.034 0.000 1.180 185 G CA 1.378 46.472 45.100 -0.010 0.000 0.774 185 G HN 0.626 nan 8.290 nan 0.000 0.562 186 A N 1.069 123.874 122.820 -0.025 0.000 1.908 186 A HA 0.174 4.462 4.320 -0.054 0.000 0.218 186 A C 2.834 180.378 177.584 -0.066 0.000 1.181 186 A CA 2.596 54.606 52.037 -0.046 0.000 0.627 186 A CB -0.827 18.159 19.000 -0.023 0.000 0.818 186 A HN 0.925 nan 8.150 nan 0.000 0.445 187 A N -0.525 122.270 122.820 -0.043 0.000 1.898 187 A HA -0.124 4.163 4.320 -0.054 0.000 0.216 187 A C 1.961 179.505 177.584 -0.065 0.000 1.181 187 A CA 1.561 53.573 52.037 -0.042 0.000 0.620 187 A CB -0.425 18.567 19.000 -0.013 0.000 0.819 187 A HN 0.637 nan 8.150 nan 0.000 0.442 188 E N -0.843 119.318 120.200 -0.066 0.000 2.076 188 E HA -0.023 4.295 4.350 -0.054 0.000 0.190 188 E C 1.781 178.230 176.600 -0.251 0.000 0.979 188 E CA 1.165 57.519 56.400 -0.078 0.000 0.807 188 E CB -0.139 29.559 29.700 -0.004 0.000 0.761 188 E HN 0.642 nan 8.360 nan 0.000 0.454 189 M N -0.153 119.243 119.600 -0.340 0.000 2.441 189 M HA 0.143 4.591 4.480 -0.054 0.000 0.244 189 M C 2.070 177.955 176.300 -0.692 0.000 1.122 189 M CA 0.194 55.046 55.300 -0.746 0.000 1.041 189 M CB 0.556 32.965 32.600 -0.319 0.000 1.438 189 M HN 0.100 nan 8.290 nan 0.000 0.484 190 G N 0.923 109.495 108.800 -0.380 0.000 2.442 190 G HA2 -0.235 3.692 3.960 -0.054 0.000 0.219 190 G HA3 -0.235 3.692 3.960 -0.054 0.000 0.219 190 G C 1.594 176.337 174.900 -0.262 0.000 1.141 190 G CA 0.738 45.681 45.100 -0.262 0.000 0.763 190 G HN 0.387 nan 8.290 nan 0.000 0.554 191 R N -0.068 120.256 120.500 -0.293 0.000 2.139 191 R HA -0.148 4.160 4.340 -0.054 0.000 0.243 191 R C 1.258 177.511 176.300 -0.078 0.000 1.145 191 R CA 1.611 57.616 56.100 -0.158 0.000 0.976 191 R CB -0.261 29.988 30.300 -0.085 0.000 0.866 191 R HN 0.661 nan 8.270 nan 0.000 0.449 192 Y N -3.015 117.266 120.300 -0.031 0.000 2.734 192 Y HA 0.518 5.037 4.550 -0.051 0.000 0.278 192 Y C 0.580 176.427 175.900 -0.088 0.000 1.108 192 Y CA -0.508 57.569 58.100 -0.038 0.000 1.211 192 Y CB 0.291 38.748 38.460 -0.005 0.000 1.182 192 Y HN 0.097 nan 8.280 nan 0.000 0.547 193 G N 0.119 108.854 108.800 -0.107 0.000 2.130 193 G HA2 -0.200 3.728 3.960 -0.054 0.000 0.216 193 G HA3 -0.200 3.728 3.960 -0.054 0.000 0.216 193 G C -0.651 174.085 174.900 -0.273 0.000 0.999 193 G CA -0.011 44.997 45.100 -0.152 0.000 0.686 193 G HN 0.348 nan 8.290 nan 0.000 0.515 194 V N 1.460 121.188 119.914 -0.311 0.000 2.487 194 V HA 0.771 4.858 4.120 -0.054 0.000 0.298 194 V C 0.707 176.640 176.094 -0.268 0.000 1.028 194 V CA -0.065 61.998 62.300 -0.396 0.000 0.860 194 V CB 1.723 33.318 31.823 -0.379 0.000 0.991 194 V HN 0.769 nan 8.190 nan 0.000 0.427 195 T N 1.929 116.343 114.554 -0.234 0.000 2.928 195 T HA 0.783 5.101 4.350 -0.054 0.000 0.284 195 T C -0.649 174.001 174.700 -0.084 0.000 1.008 195 T CA -0.655 61.364 62.100 -0.135 0.000 1.057 195 T CB 1.730 70.535 68.868 -0.104 0.000 1.018 195 T HN 0.390 nan 8.240 nan 0.000 0.493 196 V N 3.536 123.431 119.914 -0.032 0.000 2.524 196 V HA 0.544 4.632 4.120 -0.054 0.000 0.297 196 V C -0.679 175.442 176.094 0.045 0.000 1.035 196 V CA -0.932 61.376 62.300 0.012 0.000 0.867 196 V CB 1.306 33.135 31.823 0.010 0.000 1.004 196 V HN 0.974 nan 8.190 nan 0.000 0.426 197 N N 2.144 120.895 118.700 0.085 0.000 2.509 197 N HA 0.896 5.604 4.740 -0.054 0.000 0.280 197 N C -0.759 174.839 175.510 0.147 0.000 1.306 197 N CA -0.450 52.678 53.050 0.131 0.000 0.782 197 N CB 2.858 41.488 38.487 0.237 0.000 1.493 197 N HN 0.786 nan 8.380 nan 0.000 0.498 198 A N 0.384 123.302 122.820 0.163 0.000 2.498 198 A HA 0.774 5.062 4.320 -0.054 0.000 0.298 198 A C -0.724 176.994 177.584 0.224 0.000 1.075 198 A CA -0.693 51.446 52.037 0.170 0.000 0.714 198 A CB 0.996 20.069 19.000 0.122 0.000 1.299 198 A HN 0.638 nan 8.150 nan 0.000 0.407 199 I N -1.489 119.206 120.570 0.209 0.000 2.562 199 I HA 0.858 4.996 4.170 -0.054 0.000 0.301 199 I C 0.029 176.243 176.117 0.162 0.000 1.003 199 I CA -0.972 60.457 61.300 0.216 0.000 1.127 199 I CB 2.361 40.480 38.000 0.199 0.000 1.304 199 I HN 0.643 nan 8.210 nan 0.000 0.446 200 A N 5.648 128.556 122.820 0.145 0.000 2.536 200 A HA 0.691 4.979 4.320 -0.054 0.000 0.329 200 A C -2.694 174.949 177.584 0.098 0.000 1.321 200 A CA -1.511 50.586 52.037 0.100 0.000 0.804 200 A CB -0.112 18.930 19.000 0.070 0.000 1.126 200 A HN 0.580 nan 8.150 nan 0.000 0.480 201 P HA 0.192 nan 4.420 nan 0.000 0.275 201 P C 0.505 177.837 177.300 0.054 0.000 1.228 201 P CA 0.094 63.251 63.100 0.096 0.000 0.786 201 P CB 1.293 33.063 31.700 0.117 0.000 0.927 202 S N 1.990 117.717 115.700 0.045 0.000 2.589 202 S HA 0.245 4.682 4.470 -0.054 0.000 0.265 202 S C 1.644 176.234 174.600 -0.015 0.000 1.342 202 S CA 0.181 58.393 58.200 0.020 0.000 1.005 202 S CB 0.125 63.346 63.200 0.036 0.000 0.909 202 S HN 0.496 nan 8.310 nan 0.000 0.555 203 A N 3.153 125.944 122.820 -0.049 0.000 1.892 203 A HA -0.047 4.241 4.320 -0.054 0.000 0.218 203 A C 2.529 180.097 177.584 -0.027 0.000 1.188 203 A CA 2.358 54.356 52.037 -0.066 0.000 0.631 203 A CB -1.727 17.236 19.000 -0.062 0.000 0.822 203 A HN 1.352 nan 8.150 nan 0.000 0.447 204 R N -0.353 120.144 120.500 -0.005 0.000 2.299 204 R HA 0.190 4.498 4.340 -0.054 0.000 0.197 204 R C 1.042 177.331 176.300 -0.018 0.000 0.971 204 R CA 1.056 57.151 56.100 -0.009 0.000 1.030 204 R CB -1.719 28.581 30.300 -0.001 0.000 0.932 204 R HN 0.451 nan 8.270 nan 0.000 0.477 205 T N 2.451 116.999 114.554 -0.012 0.000 2.829 205 T HA 0.183 4.500 4.350 -0.054 0.000 0.293 205 T C 0.517 175.206 174.700 -0.018 0.000 0.970 205 T CA 0.067 62.159 62.100 -0.013 0.000 1.168 205 T CB 0.211 69.085 68.868 0.009 0.000 0.911 205 T HN 0.724 nan 8.240 nan 0.000 0.535 206 R N 1.844 122.327 120.500 -0.028 0.000 2.553 206 R HA 0.716 5.024 4.340 -0.054 0.000 0.263 206 R C 1.750 178.036 176.300 -0.023 0.000 1.066 206 R CA -0.696 55.387 56.100 -0.028 0.000 1.135 206 R CB 0.224 30.504 30.300 -0.034 0.000 1.148 206 R HN 0.475 nan 8.270 nan 0.000 0.558 207 M N 0.640 120.227 119.600 -0.022 0.000 2.132 207 M HA 0.091 4.539 4.480 -0.054 0.000 0.263 207 M C 1.419 177.707 176.300 -0.020 0.000 1.065 207 M CA 2.470 57.759 55.300 -0.017 0.000 1.122 207 M CB -1.546 31.044 32.600 -0.017 0.000 1.365 207 M HN 0.942 nan 8.290 nan 0.000 0.411 208 T N 0.604 115.145 114.554 -0.022 0.000 2.859 208 T HA 0.549 4.867 4.350 -0.054 0.000 0.281 208 T C -0.071 174.614 174.700 -0.024 0.000 1.005 208 T CA -0.784 61.303 62.100 -0.021 0.000 1.025 208 T CB 0.361 69.219 68.868 -0.017 0.000 0.977 208 T HN 0.611 nan 8.240 nan 0.000 0.458 209 E N 1.363 121.549 120.200 -0.023 0.000 2.422 209 E HA 0.482 4.799 4.350 -0.054 0.000 0.260 209 E C -0.193 176.397 176.600 -0.018 0.000 1.108 209 E CA 0.596 56.984 56.400 -0.021 0.000 0.943 209 E CB 0.398 30.089 29.700 -0.015 0.000 0.961 209 E HN 0.832 nan 8.360 nan 0.000 0.443 224 D N 4.992 125.093 120.400 -0.498 0.000 2.483 224 D HA 0.509 5.116 4.640 -0.054 0.000 0.220 224 D C 0.981 176.736 176.300 -0.909 0.000 1.173 224 D CA 0.706 54.408 54.000 -0.496 0.000 0.964 224 D CB 1.247 41.890 40.800 -0.263 0.000 1.046 224 D HN 0.697 nan 8.370 nan 0.000 0.517 225 A N 4.393 126.701 122.820 -0.855 0.000 1.972 225 A HA -0.148 4.139 4.320 -0.054 0.000 0.219 225 A C 1.836 179.211 177.584 -0.349 0.000 1.169 225 A CA 0.912 52.508 52.037 -0.734 0.000 0.635 225 A CB -0.249 18.616 19.000 -0.224 0.000 0.810 225 A HN 0.558 nan 8.150 nan 0.000 0.446 226 M N -0.109 119.343 119.600 -0.247 0.000 2.618 226 M HA 0.214 4.661 4.480 -0.054 0.000 0.240 226 M C 1.058 177.291 176.300 -0.111 0.000 1.123 226 M CA -0.175 55.047 55.300 -0.131 0.000 1.060 226 M CB -1.639 30.907 32.600 -0.091 0.000 1.535 226 M HN 0.367 nan 8.290 nan 0.000 0.507 227 A N 2.715 125.445 122.820 -0.149 0.000 2.488 227 A HA 0.254 4.541 4.320 -0.054 0.000 0.249 227 A C -1.102 176.455 177.584 -0.045 0.000 1.083 227 A CA -0.922 51.061 52.037 -0.090 0.000 0.768 227 A CB -0.243 18.702 19.000 -0.092 0.000 1.017 227 A HN 0.182 nan 8.150 nan 0.000 0.496 228 P HA -0.145 nan 4.420 nan 0.000 0.222 228 P C 0.535 177.839 177.300 0.006 0.000 1.147 228 P CA 1.164 64.255 63.100 -0.015 0.000 0.790 228 P CB 0.182 31.859 31.700 -0.038 0.000 0.780 229 E N 0.018 120.224 120.200 0.009 0.000 2.267 229 E HA -0.143 4.175 4.350 -0.054 0.000 0.197 229 E C 1.711 178.353 176.600 0.070 0.000 0.998 229 E CA 0.748 57.170 56.400 0.038 0.000 0.830 229 E CB -0.939 28.781 29.700 0.034 0.000 0.751 229 E HN 0.306 nan 8.360 nan 0.000 0.491 230 N N -0.044 118.701 118.700 0.075 0.000 2.381 230 N HA -0.078 4.630 4.740 -0.054 0.000 0.182 230 N C 1.467 177.040 175.510 0.105 0.000 1.025 230 N CA 0.693 53.814 53.050 0.119 0.000 0.888 230 N CB 0.090 38.665 38.487 0.147 0.000 0.965 230 N HN 0.111 nan 8.380 nan 0.000 0.438 231 V N 0.480 120.460 119.914 0.110 0.000 2.591 231 V HA -0.069 4.019 4.120 -0.054 0.000 0.249 231 V C 2.071 178.260 176.094 0.159 0.000 1.053 231 V CA 1.069 63.453 62.300 0.141 0.000 1.068 231 V CB -0.467 31.470 31.823 0.189 0.000 0.689 231 V HN 0.211 nan 8.190 nan 0.000 0.462 232 S N 0.400 116.217 115.700 0.195 0.000 2.383 232 S HA -0.116 4.321 4.470 -0.054 0.000 0.229 232 S C -0.172 174.424 174.600 -0.008 0.000 1.030 232 S CA 1.718 60.035 58.200 0.196 0.000 1.002 232 S CB -1.244 62.108 63.200 0.254 0.000 0.829 232 S HN 0.495 nan 8.310 nan 0.000 0.467 233 P HA -0.095 nan 4.420 nan 0.000 0.216 233 P C 1.621 178.882 177.300 -0.065 0.000 1.153 233 P CA 0.671 63.735 63.100 -0.060 0.000 0.858 233 P CB -0.048 31.629 31.700 -0.039 0.000 0.789 234 L N -0.496 120.691 121.223 -0.060 0.000 2.017 234 L HA -0.137 4.171 4.340 -0.054 0.000 0.208 234 L C 2.155 179.008 176.870 -0.028 0.000 1.073 234 L CA 1.825 56.625 54.840 -0.066 0.000 0.745 234 L CB -1.221 40.752 42.059 -0.144 0.000 0.894 234 L HN -0.196 nan 8.230 nan 0.000 0.432 235 V N -1.038 118.830 119.914 -0.076 0.000 2.282 235 V HA -0.323 3.765 4.120 -0.054 0.000 0.249 235 V C 2.520 178.521 176.094 -0.155 0.000 1.057 235 V CA 1.824 64.073 62.300 -0.085 0.000 1.032 235 V CB -0.845 30.836 31.823 -0.237 0.000 0.645 235 V HN 0.370 nan 8.190 nan 0.000 0.447 236 V N -1.267 118.366 119.914 -0.468 0.000 2.295 236 V HA -0.289 3.798 4.120 -0.054 0.000 0.246 236 V C 2.020 177.954 176.094 -0.266 0.000 1.049 236 V CA 2.399 64.212 62.300 -0.813 0.000 1.024 236 V CB -0.774 30.585 31.823 -0.772 0.000 0.648 236 V HN 0.779 nan 8.190 nan 0.000 0.447 237 W N 0.537 121.689 121.300 -0.248 0.000 2.355 237 W HA -0.162 4.463 4.660 -0.058 0.000 0.309 237 W C 2.180 178.639 176.519 -0.101 0.000 1.206 237 W CA 1.630 58.880 57.345 -0.157 0.000 1.284 237 W CB -0.288 29.077 29.460 -0.159 0.000 1.145 237 W HN 0.148 nan 8.180 nan 0.000 0.502 238 L N 0.343 121.569 121.223 0.004 0.000 2.127 238 L HA -0.150 4.158 4.340 -0.054 0.000 0.211 238 L C 2.496 179.255 176.870 -0.186 0.000 1.089 238 L CA 1.455 56.219 54.840 -0.126 0.000 0.757 238 L CB -1.391 40.711 42.059 0.073 0.000 0.899 238 L HN 0.249 nan 8.230 nan 0.000 0.434 239 G N -0.874 107.897 108.800 -0.048 0.000 2.920 239 G HA2 -0.069 3.858 3.960 -0.054 0.000 0.208 239 G HA3 -0.069 3.858 3.960 -0.054 0.000 0.208 239 G C 0.757 175.615 174.900 -0.071 0.000 1.159 239 G CA 0.448 45.580 45.100 0.054 0.000 0.784 239 G HN 0.424 nan 8.290 nan 0.000 0.535 240 S N -0.631 114.909 115.700 -0.266 0.000 2.617 240 S HA 0.595 5.033 4.470 -0.054 0.000 0.269 240 S C 1.677 176.084 174.600 -0.321 0.000 1.292 240 S CA 0.231 58.254 58.200 -0.294 0.000 1.010 240 S CB 1.811 64.771 63.200 -0.400 0.000 0.944 240 S HN 0.377 nan 8.310 nan 0.000 0.536 241 A N 1.052 123.744 122.820 -0.213 0.000 1.940 241 A HA -0.154 4.133 4.320 -0.054 0.000 0.219 241 A C 2.069 179.524 177.584 -0.214 0.000 1.176 241 A CA 1.861 53.790 52.037 -0.179 0.000 0.631 241 A CB -1.260 17.674 19.000 -0.110 0.000 0.814 241 A HN 1.052 nan 8.150 nan 0.000 0.446 242 E N 0.007 120.059 120.200 -0.248 0.000 2.333 242 E HA -0.037 4.280 4.350 -0.054 0.000 0.198 242 E C 1.382 177.785 176.600 -0.329 0.000 1.007 242 E CA 0.815 57.097 56.400 -0.196 0.000 0.845 242 E CB -0.221 29.447 29.700 -0.053 0.000 0.766 242 E HN 0.519 nan 8.360 nan 0.000 0.507 243 A N 0.090 122.500 122.820 -0.684 0.000 2.359 243 A HA 0.273 4.561 4.320 -0.054 0.000 0.240 243 A C 1.988 179.384 177.584 -0.313 0.000 1.306 243 A CA 0.542 52.109 52.037 -0.784 0.000 0.898 243 A CB -0.640 17.597 19.000 -1.272 0.000 0.956 243 A HN 0.354 nan 8.150 nan 0.000 0.497 244 R N 0.331 120.706 120.500 -0.208 0.000 2.159 244 R HA -0.143 4.164 4.340 -0.054 0.000 0.237 244 R C 1.037 177.291 176.300 -0.078 0.000 1.131 244 R CA 1.881 57.900 56.100 -0.136 0.000 0.982 244 R CB -0.886 29.348 30.300 -0.110 0.000 0.868 244 R HN 0.536 nan 8.270 nan 0.000 0.453 245 D N -0.695 119.687 120.400 -0.030 0.000 2.340 245 D HA 0.169 4.777 4.640 -0.054 0.000 0.217 245 D C -0.737 175.593 176.300 0.050 0.000 1.081 245 D CA 0.222 54.228 54.000 0.011 0.000 0.842 245 D CB 0.749 41.568 40.800 0.032 0.000 0.934 245 D HN 0.223 nan 8.370 nan 0.000 0.511 246 V N 0.691 120.645 119.914 0.066 0.000 2.328 246 V HA 0.448 4.535 4.120 -0.054 0.000 0.278 246 V C 0.214 176.362 176.094 0.089 0.000 1.021 246 V CA -0.188 62.196 62.300 0.141 0.000 0.838 246 V CB 1.802 33.802 31.823 0.295 0.000 0.999 246 V HN -0.095 nan 8.190 nan 0.000 0.447 247 T N 2.827 117.421 114.554 0.066 0.000 2.932 247 T HA 0.591 4.909 4.350 -0.054 0.000 0.318 247 T C 0.526 175.234 174.700 0.014 0.000 1.265 247 T CA 0.640 62.757 62.100 0.028 0.000 1.036 247 T CB 1.493 70.350 68.868 -0.019 0.000 1.209 247 T HN 1.468 nan 8.240 nan 0.000 0.484 248 G N 2.677 111.481 108.800 0.007 0.000 2.143 248 G HA2 -0.169 3.759 3.960 -0.054 0.000 0.248 248 G HA3 -0.169 3.759 3.960 -0.054 0.000 0.248 248 G C -0.135 174.737 174.900 -0.047 0.000 0.991 248 G CA 0.232 45.325 45.100 -0.011 0.000 0.689 248 G HN 0.650 nan 8.290 nan 0.000 0.522 249 K N -0.120 120.238 120.400 -0.069 0.000 2.118 249 K HA 0.750 5.037 4.320 -0.054 0.000 0.254 249 K C -0.079 176.337 176.600 -0.306 0.000 0.961 249 K CA -0.844 55.279 56.287 -0.274 0.000 0.876 249 K CB 2.410 34.623 32.500 -0.477 0.000 1.077 249 K HN 0.198 nan 8.250 nan 0.000 0.440 250 V N 3.365 123.019 119.914 -0.433 0.000 2.407 250 V HA 0.427 4.514 4.120 -0.054 0.000 0.291 250 V C -0.996 174.878 176.094 -0.365 0.000 1.018 250 V CA -0.797 61.353 62.300 -0.250 0.000 0.842 250 V CB 0.631 32.394 31.823 -0.100 0.000 0.996 250 V HN 0.511 nan 8.190 nan 0.000 0.426 251 F N 2.109 122.088 119.950 0.050 0.000 2.458 251 F HA 0.521 5.027 4.527 -0.035 0.000 0.336 251 F C 0.636 176.464 175.800 0.047 0.000 1.114 251 F CA -0.651 57.375 58.000 0.044 0.000 0.987 251 F CB 1.648 40.678 39.000 0.049 0.000 1.130 251 F HN 0.433 nan 8.300 nan 0.000 0.458 252 E N 2.553 122.878 120.200 0.208 0.000 2.200 252 E HA 0.547 4.865 4.350 -0.054 0.000 0.283 252 E C -1.112 175.576 176.600 0.148 0.000 1.015 252 E CA -0.557 55.931 56.400 0.147 0.000 0.819 252 E CB 1.878 31.642 29.700 0.107 0.000 1.081 252 E HN 0.277 nan 8.360 nan 0.000 0.397 253 V N 3.058 123.047 119.914 0.125 0.000 2.638 253 V HA 0.411 4.499 4.120 -0.054 0.000 0.306 253 V C -0.497 175.650 176.094 0.089 0.000 1.052 253 V CA -0.706 61.658 62.300 0.106 0.000 0.885 253 V CB 1.865 33.753 31.823 0.108 0.000 0.999 253 V HN 0.716 nan 8.190 nan 0.000 0.424 254 E N 2.766 123.017 120.200 0.084 0.000 2.343 254 E HA 0.523 4.841 4.350 -0.054 0.000 0.288 254 E C 0.465 177.128 176.600 0.104 0.000 0.907 254 E CA 0.378 56.824 56.400 0.076 0.000 0.792 254 E CB 1.933 31.672 29.700 0.064 0.000 1.275 254 E HN 1.055 nan 8.360 nan 0.000 0.402 255 G N 3.205 112.074 108.800 0.115 0.000 2.596 255 G HA2 -0.397 3.531 3.960 -0.054 0.000 0.304 255 G HA3 -0.397 3.531 3.960 -0.054 0.000 0.304 255 G C 0.756 175.858 174.900 0.338 0.000 1.189 255 G CA 0.263 45.519 45.100 0.261 0.000 0.986 255 G HN 0.904 nan 8.290 nan 0.000 0.548 256 G N 0.456 109.450 108.800 0.324 0.000 3.042 256 G HA2 0.428 4.355 3.960 -0.054 0.000 0.212 256 G HA3 0.428 4.355 3.960 -0.054 0.000 0.212 256 G C 0.604 175.530 174.900 0.042 0.000 1.166 256 G CA 0.850 45.998 45.100 0.080 0.000 0.767 256 G HN 0.654 nan 8.290 nan 0.000 0.546 257 K N 0.586 121.033 120.400 0.078 0.000 2.234 257 K HA 0.558 4.845 4.320 -0.054 0.000 0.282 257 K C -0.815 175.813 176.600 0.046 0.000 1.039 257 K CA -0.087 56.231 56.287 0.052 0.000 0.928 257 K CB 1.838 34.379 32.500 0.067 0.000 1.039 257 K HN 0.040 nan 8.250 nan 0.000 0.470 258 I N 2.779 123.368 120.570 0.031 0.000 2.499 258 I HA 0.368 4.506 4.170 -0.054 0.000 0.288 258 I C -0.564 175.608 176.117 0.092 0.000 1.048 258 I CA -0.756 60.574 61.300 0.050 0.000 1.062 258 I CB 2.010 39.992 38.000 -0.030 0.000 1.238 258 I HN 0.501 nan 8.210 nan 0.000 0.426 259 R N 5.188 125.777 120.500 0.149 0.000 2.628 259 R HA 0.657 4.965 4.340 -0.054 0.000 0.288 259 R C -1.640 174.757 176.300 0.163 0.000 0.980 259 R CA -0.591 55.584 56.100 0.126 0.000 0.891 259 R CB 2.225 32.573 30.300 0.081 0.000 1.188 259 R HN 0.411 nan 8.270 nan 0.000 0.450 260 V N 3.725 123.700 119.914 0.101 0.000 2.455 260 V HA 0.320 4.408 4.120 -0.054 0.000 0.273 260 V C 0.454 176.513 176.094 -0.058 0.000 1.045 260 V CA -0.364 61.921 62.300 -0.025 0.000 0.976 260 V CB 1.032 32.828 31.823 -0.046 0.000 0.993 260 V HN 0.891 nan 8.190 nan 0.000 0.475 261 A N 5.073 127.831 122.820 -0.104 0.000 2.362 261 A HA 0.451 4.738 4.320 -0.054 0.000 0.276 261 A C 0.203 177.722 177.584 -0.108 0.000 1.153 261 A CA -0.419 51.569 52.037 -0.083 0.000 0.813 261 A CB 0.058 19.018 19.000 -0.067 0.000 1.081 261 A HN 0.870 nan 8.150 nan 0.000 0.507 262 E N 1.876 122.018 120.200 -0.096 0.000 2.174 262 E HA 0.445 4.763 4.350 -0.054 0.000 0.282 262 E C 0.722 177.253 176.600 -0.114 0.000 0.992 262 E CA -0.388 55.955 56.400 -0.095 0.000 0.803 262 E CB 1.553 31.206 29.700 -0.079 0.000 1.090 262 E HN 0.792 nan 8.360 nan 0.000 0.396 263 G N 2.160 110.911 108.800 -0.083 0.000 2.653 263 G HA2 0.017 3.944 3.960 -0.054 0.000 0.265 263 G HA3 0.017 3.944 3.960 -0.054 0.000 0.265 263 G C -0.803 174.071 174.900 -0.044 0.000 1.237 263 G CA -0.663 44.404 45.100 -0.055 0.000 0.946 263 G HN 0.491 nan 8.290 nan 0.000 0.522 264 W N -0.243 121.035 121.300 -0.038 0.000 2.343 264 W HA 0.396 5.009 4.660 -0.078 0.000 0.337 264 W C 0.658 177.135 176.519 -0.070 0.000 1.320 264 W CA 0.808 58.134 57.345 -0.031 0.000 1.290 264 W CB 0.321 29.775 29.460 -0.010 0.000 1.206 264 W HN 0.587 nan 8.180 nan 0.000 0.565 265 A N 2.755 125.681 122.820 0.176 0.000 2.322 265 A HA 0.541 4.829 4.320 -0.054 0.000 0.327 265 A C -1.350 176.314 177.584 0.134 0.000 1.134 265 A CA -0.911 51.151 52.037 0.042 0.000 0.831 265 A CB 0.662 19.671 19.000 0.015 0.000 1.288 265 A HN 0.702 nan 8.150 nan 0.000 0.472 266 H N 0.377 119.501 119.070 0.089 0.000 2.846 266 H HA 0.390 4.956 4.556 0.017 0.000 0.278 266 H C 1.081 176.445 175.328 0.061 0.000 1.117 266 H CA 0.085 56.176 56.048 0.073 0.000 1.406 266 H CB 0.894 30.688 29.762 0.054 0.000 1.445 266 H HN 0.836 nan 8.280 nan 0.000 0.469 267 G N 3.649 112.562 108.800 0.189 0.000 2.508 267 G HA2 0.189 4.117 3.960 -0.054 0.000 0.278 267 G HA3 0.189 4.117 3.960 -0.054 0.000 0.278 267 G C -1.959 172.993 174.900 0.087 0.000 1.389 267 G CA -1.194 43.974 45.100 0.115 0.000 1.050 267 G HN 0.393 nan 8.290 nan 0.000 0.522 268 P HA 0.147 nan 4.420 nan 0.000 0.265 268 P C -0.521 176.804 177.300 0.040 0.000 1.187 268 P CA 0.363 63.490 63.100 0.044 0.000 0.766 268 P CB 0.649 32.368 31.700 0.032 0.000 0.820 269 Q N 1.975 121.799 119.800 0.039 0.000 2.397 269 Q HA 0.709 5.017 4.340 -0.054 0.000 0.275 269 Q C -1.718 174.320 176.000 0.063 0.000 1.090 269 Q CA -0.940 54.888 55.803 0.042 0.000 0.809 269 Q CB 1.768 30.521 28.738 0.026 0.000 1.362 269 Q HN 0.360 nan 8.270 nan 0.000 0.431 270 I N 1.862 122.492 120.570 0.099 0.000 2.730 270 I HA 0.450 4.587 4.170 -0.054 0.000 0.298 270 I C -1.887 174.366 176.117 0.227 0.000 1.089 270 I CA -0.301 61.097 61.300 0.163 0.000 1.041 270 I CB 2.216 40.335 38.000 0.200 0.000 1.235 270 I HN 0.641 nan 8.210 nan 0.000 0.423 271 D N 5.576 126.080 120.400 0.173 0.000 2.620 271 D HA 0.262 4.869 4.640 -0.054 0.000 0.252 271 D C 0.173 176.457 176.300 -0.027 0.000 1.207 271 D CA -0.363 53.698 54.000 0.101 0.000 0.884 271 D CB 1.814 42.635 40.800 0.034 0.000 1.262 271 D HN 0.566 nan 8.370 nan 0.000 0.552 272 K N 2.156 122.397 120.400 -0.264 0.000 2.217 272 K HA 0.025 4.313 4.320 -0.054 0.000 0.202 272 K C 1.201 177.594 176.600 -0.345 0.000 1.051 272 K CA 1.040 56.981 56.287 -0.577 0.000 0.952 272 K CB -0.109 31.522 32.500 -1.449 0.000 0.736 272 K HN 0.685 nan 8.250 nan 0.000 0.453 273 G N -0.108 108.542 108.800 -0.250 0.000 2.175 273 G HA2 -0.296 3.632 3.960 -0.054 0.000 0.265 273 G HA3 -0.296 3.632 3.960 -0.054 0.000 0.265 273 G C 0.010 174.798 174.900 -0.187 0.000 0.979 273 G CA 0.597 45.596 45.100 -0.168 0.000 0.663 273 G HN 0.706 nan 8.290 nan 0.000 0.533 274 A N -2.037 120.612 122.820 -0.285 0.000 2.581 274 A HA 1.037 5.324 4.320 -0.054 0.000 0.290 274 A C 0.103 177.486 177.584 -0.336 0.000 1.119 274 A CA 0.738 52.627 52.037 -0.247 0.000 0.670 274 A CB 0.131 19.006 19.000 -0.208 0.000 1.280 274 A HN 1.954 nan 8.150 nan 0.000 0.425 275 R N -0.406 119.970 120.500 -0.206 0.000 2.489 275 R HA 0.410 4.718 4.340 -0.054 0.000 0.287 275 R C -0.363 175.844 176.300 -0.155 0.000 1.053 275 R CA 0.219 56.235 56.100 -0.140 0.000 1.036 275 R CB -0.614 29.661 30.300 -0.043 0.000 0.966 275 R HN 0.744 nan 8.270 nan 0.000 0.432 276 W N 1.156 122.453 121.300 -0.005 0.000 2.190 276 W HA 0.186 4.812 4.660 -0.056 0.000 0.330 276 W C 0.638 177.155 176.519 -0.003 0.000 1.299 276 W CA 0.051 57.394 57.345 -0.004 0.000 1.215 276 W CB 0.888 30.346 29.460 -0.004 0.000 1.147 276 W HN 0.666 nan 8.180 nan 0.000 0.563 277 D N 4.291 124.857 120.400 0.276 0.000 2.295 277 D HA 0.125 4.733 4.640 -0.054 0.000 0.248 277 D C -1.145 175.251 176.300 0.160 0.000 1.154 277 D CA -2.305 51.795 54.000 0.166 0.000 0.857 277 D CB 1.541 42.412 40.800 0.118 0.000 1.117 277 D HN 0.003 nan 8.370 nan 0.000 0.468 278 P HA -0.196 nan 4.420 nan 0.000 0.217 278 P C 0.953 178.273 177.300 0.033 0.000 1.148 278 P CA 1.227 64.359 63.100 0.053 0.000 0.834 278 P CB 0.085 31.805 31.700 0.035 0.000 0.783 279 A N 0.754 123.601 122.820 0.044 0.000 2.070 279 A HA -0.178 4.110 4.320 -0.054 0.000 0.220 279 A C 2.066 179.670 177.584 0.035 0.000 1.159 279 A CA 1.502 53.558 52.037 0.032 0.000 0.656 279 A CB -1.058 17.962 19.000 0.033 0.000 0.800 279 A HN 0.459 nan 8.150 nan 0.000 0.453 280 E N -0.297 119.941 120.200 0.063 0.000 2.474 280 E HA 0.119 4.437 4.350 -0.054 0.000 0.194 280 E C 1.325 177.930 176.600 0.010 0.000 1.041 280 E CA -0.019 56.425 56.400 0.074 0.000 0.874 280 E CB -0.235 29.563 29.700 0.163 0.000 0.914 280 E HN 0.570 nan 8.360 nan 0.000 0.498 281 L N 0.933 122.122 121.223 -0.057 0.000 2.313 281 L HA 0.100 4.408 4.340 -0.054 0.000 0.214 281 L C 2.440 179.223 176.870 -0.144 0.000 1.119 281 L CA 0.643 55.371 54.840 -0.187 0.000 0.809 281 L CB -0.373 41.543 42.059 -0.239 0.000 0.933 281 L HN 0.315 nan 8.230 nan 0.000 0.449 282 G N 1.655 110.408 108.800 -0.078 0.000 2.586 282 G HA2 -0.240 3.688 3.960 -0.054 0.000 0.218 282 G HA3 -0.240 3.688 3.960 -0.054 0.000 0.218 282 G C -0.680 174.184 174.900 -0.059 0.000 1.216 282 G CA 0.894 45.958 45.100 -0.060 0.000 0.786 282 G HN 0.299 nan 8.290 nan 0.000 0.583 283 P HA 0.018 nan 4.420 nan 0.000 0.220 283 P C 2.070 179.340 177.300 -0.050 0.000 1.148 283 P CA 0.538 63.619 63.100 -0.032 0.000 0.803 283 P CB -0.044 31.652 31.700 -0.008 0.000 0.782 284 V N -0.495 119.364 119.914 -0.092 0.000 2.295 284 V HA -0.196 3.892 4.120 -0.054 0.000 0.246 284 V C 2.451 178.455 176.094 -0.150 0.000 1.049 284 V CA 1.735 63.947 62.300 -0.147 0.000 1.024 284 V CB -1.211 30.401 31.823 -0.351 0.000 0.648 284 V HN -0.034 nan 8.190 nan 0.000 0.447 285 V N 0.346 120.160 119.914 -0.166 0.000 2.295 285 V HA -0.264 3.823 4.120 -0.054 0.000 0.246 285 V C 2.748 178.798 176.094 -0.072 0.000 1.049 285 V CA 2.087 64.312 62.300 -0.125 0.000 1.024 285 V CB -1.188 30.563 31.823 -0.121 0.000 0.648 285 V HN 0.557 nan 8.190 nan 0.000 0.447 286 A N 0.173 122.958 122.820 -0.058 0.000 1.908 286 A HA -0.342 3.945 4.320 -0.054 0.000 0.218 286 A C 2.032 179.600 177.584 -0.027 0.000 1.181 286 A CA 2.423 54.438 52.037 -0.035 0.000 0.627 286 A CB -0.787 18.196 19.000 -0.028 0.000 0.818 286 A HN 0.671 nan 8.150 nan 0.000 0.445 287 D N -0.396 119.986 120.400 -0.029 0.000 2.097 287 D HA -0.134 4.473 4.640 -0.054 0.000 0.195 287 D C 1.847 178.139 176.300 -0.013 0.000 0.989 287 D CA 1.416 55.407 54.000 -0.016 0.000 0.827 287 D CB -0.202 40.592 40.800 -0.011 0.000 0.966 287 D HN 0.416 nan 8.370 nan 0.000 0.456 288 L N -0.099 121.109 121.223 -0.024 0.000 2.017 288 L HA -0.146 4.162 4.340 -0.054 0.000 0.208 288 L C 2.627 179.493 176.870 -0.006 0.000 1.073 288 L CA 0.793 55.624 54.840 -0.015 0.000 0.745 288 L CB -0.420 41.619 42.059 -0.033 0.000 0.894 288 L HN 0.224 nan 8.230 nan 0.000 0.432 289 L N -0.705 120.511 121.223 -0.013 0.000 2.093 289 L HA -0.112 4.196 4.340 -0.054 0.000 0.208 289 L C 2.614 179.482 176.870 -0.002 0.000 1.085 289 L CA 1.187 56.024 54.840 -0.005 0.000 0.755 289 L CB -1.038 41.015 42.059 -0.010 0.000 0.904 289 L HN 0.320 nan 8.230 nan 0.000 0.435 290 G N -0.039 108.759 108.800 -0.005 0.000 2.443 290 G HA2 -0.273 3.655 3.960 -0.054 0.000 0.219 290 G HA3 -0.273 3.655 3.960 -0.054 0.000 0.219 290 G C 1.854 176.755 174.900 0.002 0.000 1.131 290 G CA 1.096 46.195 45.100 -0.002 0.000 0.775 290 G HN 0.410 nan 8.290 nan 0.000 0.547 291 K N 0.061 120.464 120.400 0.005 0.000 2.314 291 K HA 0.712 4.999 4.320 -0.054 0.000 0.198 291 K C 1.329 177.936 176.600 0.012 0.000 1.045 291 K CA 0.867 57.160 56.287 0.009 0.000 0.988 291 K CB -0.296 32.212 32.500 0.014 0.000 0.783 291 K HN 0.640 nan 8.250 nan 0.000 0.484 292 A N 1.233 124.061 122.820 0.013 0.000 2.386 292 A HA 0.492 4.779 4.320 -0.054 0.000 0.248 292 A C 0.070 177.659 177.584 0.009 0.000 1.082 292 A CA -0.526 51.522 52.037 0.018 0.000 0.789 292 A CB 0.091 19.107 19.000 0.025 0.000 1.025 292 A HN 0.553 nan 8.150 nan 0.000 0.490 293 R N 1.489 121.993 120.500 0.007 0.000 2.489 293 R HA 0.236 4.544 4.340 -0.054 0.000 0.287 293 R C -2.105 174.186 176.300 -0.015 0.000 1.053 293 R CA -1.024 55.072 56.100 -0.007 0.000 1.036 293 R CB -0.067 30.225 30.300 -0.014 0.000 0.966 293 R HN 0.552 nan 8.270 nan 0.000 0.432 294 P HA 0.094 nan 4.420 nan 0.000 0.268 294 P C -2.291 174.981 177.300 -0.046 0.000 1.205 294 P CA -1.032 62.052 63.100 -0.027 0.000 0.771 294 P CB -0.103 31.580 31.700 -0.028 0.000 0.858 295 P HA 0.077 nan 4.420 nan 0.000 0.272 295 P C -0.461 176.782 177.300 -0.095 0.000 1.223 295 P CA -0.171 62.881 63.100 -0.081 0.000 0.784 295 P CB 0.417 32.079 31.700 -0.063 0.000 0.923 296 V N 4.408 124.246 119.914 -0.127 0.000 2.585 296 V HA 0.090 4.178 4.120 -0.054 0.000 0.296 296 V C -1.408 174.591 176.094 -0.158 0.000 1.035 296 V CA -0.898 61.314 62.300 -0.146 0.000 1.084 296 V CB -0.156 31.570 31.823 -0.163 0.000 0.953 296 V HN 0.665 nan 8.190 nan 0.000 0.483 297 P HA 0.157 nan 4.420 nan 0.000 0.272 297 P C -0.398 176.787 177.300 -0.192 0.000 1.230 297 P CA -0.274 62.737 63.100 -0.148 0.000 0.788 297 P CB 0.561 32.179 31.700 -0.138 0.000 0.949 298 V N 2.338 122.193 119.914 -0.098 0.000 2.585 298 V HA -0.072 4.016 4.120 -0.054 0.000 0.296 298 V C 0.423 176.484 176.094 -0.054 0.000 1.035 298 V CA 0.178 62.456 62.300 -0.036 0.000 1.084 298 V CB -1.260 30.578 31.823 0.026 0.000 0.953 298 V HN 0.341 nan 8.190 nan 0.000 0.483 299 Y N 3.266 123.574 120.300 0.013 0.000 2.810 299 Y HA 0.323 4.838 4.550 -0.057 0.000 0.332 299 Y C 1.581 177.490 175.900 0.014 0.000 1.243 299 Y CA 1.663 59.772 58.100 0.014 0.000 1.537 299 Y CB 0.116 38.590 38.460 0.023 0.000 1.265 299 Y HN 0.961 nan 8.280 nan 0.000 0.572 300 G N 1.037 109.929 108.800 0.153 0.000 2.176 300 G HA2 -0.218 3.710 3.960 -0.054 0.000 0.253 300 G HA3 -0.218 3.710 3.960 -0.054 0.000 0.253 300 G C 0.394 175.324 174.900 0.051 0.000 0.979 300 G CA -0.095 45.060 45.100 0.093 0.000 0.641 300 G HN 1.025 nan 8.290 nan 0.000 0.530 301 A N 0.000 122.840 122.820 0.033 0.000 2.254 301 A HA 0.000 4.288 4.320 -0.054 0.000 0.244 301 A CA 0.000 52.046 52.037 0.016 0.000 0.836 301 A CB 0.000 19.002 19.000 0.004 0.000 0.831 301 A HN 0.000 nan 8.150 nan 0.000 0.486