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 1xhz_1_D DATA FIRST_RESID 5 DATA SEQUENCE PRKMYSCAFE TTTKVEDCRV WAYGYMNIED HSEYKIGNSL DEFMAWVLKV DATA SEQUENCE QADLYFHNLK FAGAFIINWL ERNGFKWSAD GLPNTYNTII SRMGQWYMID DATA SEQUENCE ICLGYKGKRK IHTVIYDSLK KLPFPVKKIA KDFKLTVLKG DIDYHKERPV DATA SEQUENCE GYKITPEEYA YIKNDIQIIA EALLIQFKQG LDRMTAGSDS LKGFKDIITT DATA SEQUENCE KKFKKVFPTL SLGLDKEVRY AYRGGFTWLN DRFKEKEIGE GMVFDVNSLY DATA SEQUENCE PAQMYSRLLP YGEPIVFEGK YVWDEDYPLH IQHIRCEFEL KEGYIPTIQI DATA SEQUENCE KRSRFYKGNE YLKSSGGEIA DLWLSNVDLE LMKEHYDLYN VEYISGLKFK DATA SEQUENCE ATTGLFKDFI DKWTYIKTTS EGAIKQLAKL MLNSLYGKFA SNPDVTGKVP DATA SEQUENCE YLKENGALGF RLGEEETKDP VYTPMGVFIT AWARYTTITA AQACYDRIIY DATA SEQUENCE CDTDSIHLTG TEIPDVIKDI VDPKKLGYWA HESTFKRAKY LRQKTYIQDI DATA SEQUENCE YMKEVDGKLV EGSPDDYTDI KFSVKCAGMT DKIKKEVTFE NFKVGFSRKM DATA SEQUENCE KPKPVQVPGG VVLVDDTFTI K 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.294 177.300 -0.009 0.000 1.155 5 P CA 0.000 63.102 63.100 0.002 0.000 0.800 5 P CB 0.000 31.701 31.700 0.001 0.000 0.726 6 R N 1.630 122.123 120.500 -0.013 0.000 2.543 6 R HA 0.413 4.753 4.340 -0.000 0.000 0.277 6 R C 0.301 176.576 176.300 -0.042 0.000 1.074 6 R CA -0.393 55.691 56.100 -0.027 0.000 1.076 6 R CB 1.105 31.387 30.300 -0.029 0.000 0.993 6 R HN 0.312 nan 8.270 nan 0.000 0.459 7 K N 2.337 122.717 120.400 -0.032 0.000 2.107 7 K HA 0.278 4.598 4.320 -0.000 0.000 0.251 7 K C -0.141 176.413 176.600 -0.077 0.000 1.012 7 K CA -0.087 56.152 56.287 -0.080 0.000 0.920 7 K CB 0.870 33.340 32.500 -0.050 0.000 1.033 7 K HN 0.341 nan 8.250 nan 0.000 0.478 8 M N 2.090 121.566 119.600 -0.208 0.000 2.259 8 M HA 0.332 4.812 4.480 -0.000 0.000 0.304 8 M C -1.421 174.781 176.300 -0.164 0.000 1.019 8 M CA -0.677 54.575 55.300 -0.080 0.000 0.922 8 M CB 1.310 33.787 32.600 -0.205 0.000 1.600 8 M HN 0.384 nan 8.290 nan 0.000 0.433 9 Y N 0.149 120.575 120.300 0.209 0.000 2.446 9 Y HA 0.555 5.105 4.550 -0.000 0.000 0.338 9 Y C 0.249 176.288 175.900 0.232 0.000 1.055 9 Y CA -0.735 57.505 58.100 0.234 0.000 1.101 9 Y CB 2.204 40.856 38.460 0.320 0.000 1.221 9 Y HN 0.596 nan 8.280 nan 0.000 0.460 10 S N 2.477 118.342 115.700 0.275 0.000 2.420 10 S HA 0.632 5.102 4.470 -0.000 0.000 0.313 10 S C -0.822 173.787 174.600 0.015 0.000 1.079 10 S CA -0.436 57.834 58.200 0.117 0.000 1.104 10 S CB -0.596 62.604 63.200 0.000 0.000 0.969 10 S HN 0.710 nan 8.310 nan 0.000 0.471 11 C N 3.421 122.577 119.300 -0.240 0.000 2.668 11 C HA 1.067 5.527 4.460 -0.000 0.000 0.355 11 C C 0.357 174.895 174.990 -0.753 0.000 1.277 11 C CA -0.508 58.160 59.018 -0.582 0.000 1.787 11 C CB 0.848 27.945 27.740 -1.072 0.000 2.233 11 C HN 1.069 nan 8.230 nan 0.000 0.495 12 A N 0.295 122.739 122.820 -0.626 0.000 2.599 12 A HA 0.820 5.140 4.320 -0.000 0.000 0.294 12 A C -1.509 176.065 177.584 -0.017 0.000 1.055 12 A CA -0.369 51.500 52.037 -0.278 0.000 0.683 12 A CB 0.681 19.583 19.000 -0.163 0.000 1.278 12 A HN 0.744 nan 8.150 nan 0.000 0.412 13 F N 0.431 120.344 119.950 -0.061 0.000 2.593 13 F HA 0.618 5.145 4.527 -0.000 0.000 0.320 13 F C -0.061 175.541 175.800 -0.331 0.000 1.060 13 F CA -0.872 56.997 58.000 -0.219 0.000 0.940 13 F CB 2.248 41.104 39.000 -0.240 0.000 1.268 13 F HN 0.463 nan 8.300 nan 0.000 0.475 14 E N 1.740 121.717 120.200 -0.373 0.000 2.218 14 E HA 0.315 4.665 4.350 -0.000 0.000 0.263 14 E C -0.827 175.332 176.600 -0.734 0.000 0.879 14 E CA -0.365 55.633 56.400 -0.669 0.000 0.762 14 E CB 2.216 31.090 29.700 -1.376 0.000 1.166 14 E HN 0.703 nan 8.360 nan 0.000 0.415 15 T N -1.212 113.214 114.554 -0.214 0.000 2.926 15 T HA 0.604 4.954 4.350 -0.000 0.000 0.289 15 T C 0.393 175.351 174.700 0.431 0.000 1.054 15 T CA -0.799 61.332 62.100 0.052 0.000 1.015 15 T CB 1.475 70.253 68.868 -0.151 0.000 1.167 15 T HN 0.300 nan 8.240 nan 0.000 0.526 16 T N -1.080 113.734 114.554 0.434 0.000 2.882 16 T HA 0.389 4.739 4.350 -0.000 0.000 0.287 16 T C 1.369 176.222 174.700 0.255 0.000 1.014 16 T CA 0.026 62.314 62.100 0.313 0.000 1.049 16 T CB 0.733 69.731 68.868 0.216 0.000 1.001 16 T HN 0.935 nan 8.240 nan 0.000 0.525 17 T N -2.136 112.538 114.554 0.200 0.000 3.086 17 T HA 0.195 4.545 4.350 -0.000 0.000 0.250 17 T C 0.582 175.370 174.700 0.146 0.000 1.074 17 T CA -0.478 61.738 62.100 0.194 0.000 0.988 17 T CB -0.025 68.988 68.868 0.242 0.000 0.988 17 T HN 0.416 nan 8.240 nan 0.000 0.530 18 K N 2.094 122.564 120.400 0.117 0.000 2.416 18 K HA 0.194 4.514 4.320 -0.000 0.000 0.283 18 K C 1.058 177.699 176.600 0.069 0.000 1.037 18 K CA -0.049 56.285 56.287 0.078 0.000 0.995 18 K CB 1.451 33.987 32.500 0.060 0.000 0.938 18 K HN 0.021 nan 8.250 nan 0.000 0.475 19 V N 2.810 122.755 119.914 0.051 0.000 2.970 19 V HA -0.184 3.936 4.120 -0.000 0.000 0.260 19 V C 1.132 177.236 176.094 0.018 0.000 1.100 19 V CA 1.579 63.899 62.300 0.033 0.000 1.122 19 V CB -0.446 31.393 31.823 0.026 0.000 0.721 19 V HN 0.660 nan 8.190 nan 0.000 0.483 20 E N -0.507 119.706 120.200 0.022 0.000 2.476 20 E HA 0.088 4.438 4.350 -0.000 0.000 0.199 20 E C 0.371 176.983 176.600 0.020 0.000 1.021 20 E CA 0.201 56.609 56.400 0.014 0.000 0.907 20 E CB 0.237 29.945 29.700 0.013 0.000 0.974 20 E HN 0.457 nan 8.360 nan 0.000 0.489 21 D N 0.156 120.577 120.400 0.035 0.000 2.656 21 D HA 0.105 4.745 4.640 -0.000 0.000 0.303 21 D C -1.563 174.786 176.300 0.082 0.000 1.199 21 D CA -0.538 53.492 54.000 0.050 0.000 0.797 21 D CB 0.159 40.988 40.800 0.048 0.000 1.170 21 D HN 0.064 nan 8.370 nan 0.000 0.509 22 C N 4.815 124.156 119.300 0.069 0.000 2.200 22 C HA 0.747 5.207 4.460 -0.000 0.000 0.328 22 C C -0.012 175.083 174.990 0.176 0.000 1.148 22 C CA -0.314 58.771 59.018 0.111 0.000 1.624 22 C CB -1.590 26.146 27.740 -0.007 0.000 2.167 22 C HN 0.629 nan 8.230 nan 0.000 0.484 23 R N 3.568 124.252 120.500 0.307 0.000 2.795 23 R HA 0.731 5.071 4.340 -0.000 0.000 0.268 23 R C -1.869 174.609 176.300 0.297 0.000 1.041 23 R CA -0.837 55.460 56.100 0.329 0.000 0.927 23 R CB 0.869 31.292 30.300 0.205 0.000 1.235 23 R HN 0.245 nan 8.270 nan 0.000 0.463 24 V N 2.424 122.422 119.914 0.140 0.000 2.461 24 V HA 0.148 4.268 4.120 -0.000 0.000 0.275 24 V C 0.604 176.737 176.094 0.064 0.000 1.047 24 V CA -0.321 61.906 62.300 -0.121 0.000 0.955 24 V CB 0.709 32.284 31.823 -0.415 0.000 0.988 24 V HN 0.902 nan 8.190 nan 0.000 0.471 25 W N 3.433 124.722 121.300 -0.018 0.000 2.993 25 W HA 0.699 5.359 4.660 -0.000 0.000 0.290 25 W C 0.018 176.573 176.519 0.059 0.000 1.203 25 W CA 0.329 57.710 57.345 0.060 0.000 1.582 25 W CB 0.359 29.878 29.460 0.097 0.000 1.033 25 W HN 0.585 nan 8.180 nan 0.000 0.594 26 A N 1.469 124.065 122.820 -0.375 0.000 2.549 26 A HA 0.680 5.000 4.320 -0.000 0.000 0.297 26 A C -1.976 175.404 177.584 -0.340 0.000 1.061 26 A CA -0.615 51.181 52.037 -0.402 0.000 0.690 26 A CB 1.149 19.706 19.000 -0.738 0.000 1.287 26 A HN 0.394 nan 8.150 nan 0.000 0.402 27 Y N -0.667 119.471 120.300 -0.270 0.000 2.588 27 Y HA 0.878 5.428 4.550 -0.000 0.000 0.343 27 Y C -0.167 175.606 175.900 -0.211 0.000 1.065 27 Y CA -1.089 56.869 58.100 -0.237 0.000 1.038 27 Y CB 1.222 39.453 38.460 -0.380 0.000 1.297 27 Y HN 1.295 nan 8.280 nan 0.000 0.467 28 G N 1.448 110.278 108.800 0.050 0.000 2.746 28 G HA2 0.550 4.510 3.960 -0.000 0.000 0.297 28 G HA3 0.550 4.510 3.960 -0.000 0.000 0.297 28 G C -2.499 172.454 174.900 0.087 0.000 1.426 28 G CA -0.900 44.165 45.100 -0.059 0.000 0.989 28 G HN 1.161 nan 8.290 nan 0.000 0.520 29 Y N -0.534 119.798 120.300 0.054 0.000 2.534 29 Y HA 0.857 5.407 4.550 -0.000 0.000 0.345 29 Y C -0.919 175.077 175.900 0.161 0.000 1.031 29 Y CA -2.278 55.860 58.100 0.064 0.000 1.022 29 Y CB 2.105 40.501 38.460 -0.107 0.000 1.292 29 Y HN 0.688 nan 8.280 nan 0.000 0.459 30 M N 3.915 123.821 119.600 0.510 0.000 2.322 30 M HA 0.394 4.874 4.480 -0.000 0.000 0.286 30 M C -1.840 174.663 176.300 0.338 0.000 1.111 30 M CA -0.529 55.008 55.300 0.394 0.000 0.941 30 M CB 1.899 34.538 32.600 0.065 0.000 1.671 30 M HN 1.013 nan 8.290 nan 0.000 0.470 31 N N 3.896 122.749 118.700 0.256 0.000 2.434 31 N HA 0.114 4.854 4.740 -0.000 0.000 0.268 31 N C 0.836 176.342 175.510 -0.006 0.000 1.256 31 N CA -0.030 52.928 53.050 -0.154 0.000 0.914 31 N CB 0.577 39.004 38.487 -0.100 0.000 1.088 31 N HN 0.710 nan 8.380 nan 0.000 0.478 32 I N 2.706 123.224 120.570 -0.085 0.000 2.264 32 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 32 I C 1.420 177.618 176.117 0.136 0.000 1.111 32 I CA 1.382 62.695 61.300 0.022 0.000 1.382 32 I CB -0.162 37.804 38.000 -0.056 0.000 1.060 32 I HN 0.708 nan 8.210 nan 0.000 0.418 33 E N -0.336 119.868 120.200 0.008 0.000 2.489 33 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 33 E C -0.125 176.467 176.600 -0.013 0.000 1.057 33 E CA 0.158 56.553 56.400 -0.008 0.000 0.866 33 E CB 0.234 29.900 29.700 -0.056 0.000 0.916 33 E HN 0.228 nan 8.360 nan 0.000 0.500 34 D N -0.395 120.041 120.400 0.061 0.000 2.584 34 D HA 0.042 4.682 4.640 -0.000 0.000 0.238 34 D C -0.178 176.233 176.300 0.186 0.000 1.302 34 D CA -0.349 53.681 54.000 0.051 0.000 0.884 34 D CB -0.255 40.572 40.800 0.045 0.000 1.456 34 D HN 0.093 nan 8.370 nan 0.000 0.528 35 H N 0.432 119.514 119.070 0.020 0.000 2.566 35 H HA -0.047 4.509 4.556 -0.000 0.000 0.285 35 H C 1.761 177.135 175.328 0.076 0.000 1.041 35 H CA 0.878 56.935 56.048 0.014 0.000 1.207 35 H CB 0.417 30.151 29.762 -0.046 0.000 1.353 35 H HN 0.304 nan 8.280 nan 0.000 0.604 36 S N 0.183 116.021 115.700 0.229 0.000 2.458 36 S HA -0.088 4.382 4.470 -0.000 0.000 0.223 36 S C 0.953 175.751 174.600 0.329 0.000 1.019 36 S CA -0.146 58.206 58.200 0.254 0.000 0.937 36 S CB 0.282 63.570 63.200 0.148 0.000 0.788 36 S HN 0.386 nan 8.310 nan 0.000 0.511 37 E N 0.979 121.349 120.200 0.284 0.000 1.996 37 E HA 0.370 4.720 4.350 -0.000 0.000 0.280 37 E C -1.335 175.504 176.600 0.398 0.000 1.092 37 E CA -0.666 55.903 56.400 0.281 0.000 0.862 37 E CB 0.295 30.158 29.700 0.272 0.000 1.066 37 E HN 0.644 nan 8.360 nan 0.000 0.396 38 Y N 1.573 121.919 120.300 0.076 0.000 2.604 38 Y HA 0.498 5.048 4.550 -0.000 0.000 0.331 38 Y C -1.844 173.839 175.900 -0.361 0.000 1.158 38 Y CA -1.290 56.752 58.100 -0.097 0.000 1.056 38 Y CB 1.058 39.471 38.460 -0.078 0.000 1.330 38 Y HN 0.235 nan 8.280 nan 0.000 0.457 39 K N 3.520 123.378 120.400 -0.903 0.000 2.502 39 K HA 0.776 5.096 4.320 -0.000 0.000 0.257 39 K C -2.203 174.021 176.600 -0.626 0.000 0.938 39 K CA -0.749 55.027 56.287 -0.852 0.000 0.819 39 K CB 2.204 34.175 32.500 -0.881 0.000 1.333 39 K HN 0.871 nan 8.250 nan 0.000 0.434 40 I N 2.425 122.705 120.570 -0.483 0.000 2.498 40 I HA 0.551 4.721 4.170 -0.000 0.000 0.290 40 I C -0.005 175.723 176.117 -0.648 0.000 1.032 40 I CA -0.727 60.239 61.300 -0.557 0.000 1.073 40 I CB 2.202 39.918 38.000 -0.473 0.000 1.251 40 I HN 0.863 nan 8.210 nan 0.000 0.426 41 G N 3.198 111.246 108.800 -1.253 0.000 2.788 41 G HA2 0.293 4.253 3.960 -0.000 0.000 0.293 41 G HA3 0.293 4.253 3.960 -0.000 0.000 0.293 41 G C -0.683 173.848 174.900 -0.614 0.000 1.392 41 G CA -0.482 44.097 45.100 -0.868 0.000 0.810 41 G HN 0.606 nan 8.290 nan 0.000 0.508 42 N N -1.251 117.375 118.700 -0.123 0.000 2.238 42 N HA 0.166 4.906 4.740 -0.000 0.000 0.235 42 N C -0.272 175.353 175.510 0.191 0.000 1.209 42 N CA -0.156 52.937 53.050 0.071 0.000 0.879 42 N CB 1.323 39.888 38.487 0.130 0.000 1.136 42 N HN 0.357 nan 8.380 nan 0.000 0.517 43 S N 0.852 116.742 115.700 0.316 0.000 2.659 43 S HA 0.316 4.786 4.470 -0.000 0.000 0.312 43 S C 0.585 175.301 174.600 0.193 0.000 1.114 43 S CA -0.728 57.620 58.200 0.246 0.000 1.063 43 S CB 0.765 64.094 63.200 0.215 0.000 0.996 43 S HN 0.155 nan 8.310 nan 0.000 0.478 44 L N 4.987 126.249 121.223 0.065 0.000 2.191 44 L HA 0.089 4.429 4.340 -0.000 0.000 0.212 44 L C 1.342 178.152 176.870 -0.101 0.000 1.103 44 L CA 2.128 56.915 54.840 -0.089 0.000 0.769 44 L CB -0.629 41.366 42.059 -0.106 0.000 0.908 44 L HN 0.690 nan 8.230 nan 0.000 0.438 45 D N -0.685 119.764 120.400 0.080 0.000 2.178 45 D HA -0.190 4.450 4.640 -0.000 0.000 0.202 45 D C 2.083 178.414 176.300 0.052 0.000 0.974 45 D CA 1.256 55.353 54.000 0.161 0.000 0.841 45 D CB 0.098 41.074 40.800 0.292 0.000 0.953 45 D HN 0.566 nan 8.370 nan 0.000 0.478 46 E N -0.805 119.439 120.200 0.073 0.000 2.072 46 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 46 E C 1.730 178.308 176.600 -0.036 0.000 0.982 46 E CA 0.368 56.816 56.400 0.081 0.000 0.803 46 E CB -0.077 29.742 29.700 0.198 0.000 0.755 46 E HN 0.230 nan 8.360 nan 0.000 0.453 47 F N 0.978 120.672 119.950 -0.427 0.000 2.102 47 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 47 F C 2.100 177.748 175.800 -0.254 0.000 1.105 47 F CA 1.321 58.968 58.000 -0.588 0.000 1.239 47 F CB -0.119 38.369 39.000 -0.855 0.000 0.991 47 F HN 0.067 nan 8.300 nan 0.000 0.474 48 M N 0.338 119.676 119.600 -0.437 0.000 2.279 48 M HA -0.092 4.388 4.480 -0.000 0.000 0.264 48 M C 2.428 178.410 176.300 -0.530 0.000 1.062 48 M CA 1.415 56.245 55.300 -0.784 0.000 1.099 48 M CB -2.039 29.470 32.600 -1.818 0.000 1.394 48 M HN 0.322 nan 8.290 nan 0.000 0.426 49 A N -1.293 121.374 122.820 -0.255 0.000 1.930 49 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 49 A C 2.050 179.571 177.584 -0.105 0.000 1.175 49 A CA 1.237 53.225 52.037 -0.081 0.000 0.627 49 A CB -1.125 17.895 19.000 0.033 0.000 0.815 49 A HN 0.663 nan 8.150 nan 0.000 0.443 50 W N 0.736 121.837 121.300 -0.332 0.000 2.355 50 W HA -0.165 4.495 4.660 -0.000 0.000 0.309 50 W C 1.880 178.110 176.519 -0.483 0.000 1.206 50 W CA 2.085 59.203 57.345 -0.379 0.000 1.284 50 W CB -0.548 28.649 29.460 -0.438 0.000 1.145 50 W HN 0.081 nan 8.180 nan 0.000 0.502 51 V N 1.790 121.264 119.914 -0.734 0.000 2.324 51 V HA -0.360 3.760 4.120 -0.000 0.000 0.250 51 V C 2.392 178.097 176.094 -0.649 0.000 1.060 51 V CA 2.225 63.977 62.300 -0.913 0.000 1.042 51 V CB -1.091 30.312 31.823 -0.700 0.000 0.650 51 V HN 0.282 nan 8.190 nan 0.000 0.450 52 L N -0.911 120.055 121.223 -0.429 0.000 2.362 52 L HA -0.146 4.194 4.340 -0.000 0.000 0.219 52 L C 2.265 178.995 176.870 -0.233 0.000 1.134 52 L CA 1.450 56.144 54.840 -0.243 0.000 0.807 52 L CB -0.546 41.467 42.059 -0.076 0.000 0.927 52 L HN 0.366 nan 8.230 nan 0.000 0.447 53 K N -0.635 119.566 120.400 -0.333 0.000 2.350 53 K HA 0.032 4.352 4.320 -0.000 0.000 0.196 53 K C 1.960 178.345 176.600 -0.358 0.000 1.084 53 K CA 0.506 56.632 56.287 -0.269 0.000 0.967 53 K CB 0.345 32.737 32.500 -0.181 0.000 0.950 53 K HN 0.106 nan 8.250 nan 0.000 0.512 54 V N 0.240 119.770 119.914 -0.641 0.000 2.568 54 V HA -0.225 3.895 4.120 -0.000 0.000 0.253 54 V C 0.557 176.426 176.094 -0.375 0.000 1.072 54 V CA 1.104 63.027 62.300 -0.628 0.000 1.084 54 V CB -1.098 30.012 31.823 -1.188 0.000 0.676 54 V HN 0.418 nan 8.190 nan 0.000 0.469 55 Q N -0.216 119.367 119.800 -0.362 0.000 2.453 55 Q HA -0.174 4.166 4.340 -0.000 0.000 0.330 55 Q C 0.077 175.934 176.000 -0.238 0.000 1.417 55 Q CA 0.447 56.093 55.803 -0.262 0.000 0.902 55 Q CB -1.678 26.962 28.738 -0.163 0.000 1.154 55 Q HN 1.091 nan 8.270 nan 0.000 0.395 56 A N 0.151 122.803 122.820 -0.281 0.000 2.524 56 A HA 0.733 5.053 4.320 -0.000 0.000 0.289 56 A C -1.449 176.054 177.584 -0.135 0.000 1.248 56 A CA -0.832 51.119 52.037 -0.144 0.000 0.712 56 A CB 1.339 20.354 19.000 0.026 0.000 1.312 56 A HN 0.150 nan 8.150 nan 0.000 0.441 57 D N 1.326 121.733 120.400 0.013 0.000 2.349 57 D HA 0.555 5.195 4.640 -0.000 0.000 0.232 57 D C -0.638 175.748 176.300 0.143 0.000 1.071 57 D CA 0.206 54.240 54.000 0.056 0.000 0.832 57 D CB 1.153 42.081 40.800 0.212 0.000 1.086 57 D HN 0.420 nan 8.370 nan 0.000 0.504 58 L N 1.818 123.062 121.223 0.035 0.000 2.334 58 L HA 0.501 4.841 4.340 -0.000 0.000 0.275 58 L C -0.784 176.115 176.870 0.048 0.000 1.036 58 L CA -1.002 53.942 54.840 0.174 0.000 0.807 58 L CB 0.880 43.063 42.059 0.208 0.000 1.231 58 L HN 0.270 nan 8.230 nan 0.000 0.438 59 Y N 1.160 121.608 120.300 0.248 0.000 2.346 59 Y HA 0.496 5.046 4.550 -0.000 0.000 0.332 59 Y C -0.564 175.403 175.900 0.111 0.000 0.985 59 Y CA -0.404 57.855 58.100 0.266 0.000 1.112 59 Y CB 1.761 40.368 38.460 0.246 0.000 1.170 59 Y HN 0.254 nan 8.280 nan 0.000 0.447 60 F N 1.141 121.199 119.950 0.180 0.000 2.492 60 F HA 0.355 4.882 4.527 -0.000 0.000 0.327 60 F C 0.009 175.869 175.800 0.099 0.000 1.079 60 F CA -1.028 57.004 58.000 0.054 0.000 0.967 60 F CB 1.209 40.144 39.000 -0.107 0.000 1.169 60 F HN 0.452 nan 8.300 nan 0.000 0.472 61 H N 2.837 121.991 119.070 0.139 0.000 2.705 61 H HA 0.254 4.810 4.556 -0.000 0.000 0.291 61 H C -0.190 175.161 175.328 0.038 0.000 1.085 61 H CA -0.169 55.920 56.048 0.068 0.000 1.357 61 H CB 0.125 29.886 29.762 -0.001 0.000 1.419 61 H HN 0.554 nan 8.280 nan 0.000 0.462 62 N N 3.904 122.474 118.700 -0.216 0.000 2.917 62 N HA -0.187 4.553 4.740 -0.000 0.000 0.252 62 N C 0.341 175.790 175.510 -0.103 0.000 1.097 62 N CA 0.443 53.389 53.050 -0.174 0.000 0.669 62 N CB -1.312 37.086 38.487 -0.149 0.000 0.957 62 N HN 0.570 nan 8.380 nan 0.000 0.566 63 L N 1.581 122.753 121.223 -0.085 0.000 2.189 63 L HA -0.102 4.238 4.340 -0.000 0.000 0.214 63 L C 2.220 178.828 176.870 -0.437 0.000 1.097 63 L CA 2.489 57.254 54.840 -0.127 0.000 0.764 63 L CB -0.385 41.700 42.059 0.043 0.000 0.900 63 L HN 0.558 nan 8.230 nan 0.000 0.436 64 K N -1.682 118.374 120.400 -0.574 0.000 2.281 64 K HA -0.247 4.073 4.320 -0.000 0.000 0.203 64 K C 1.920 178.051 176.600 -0.782 0.000 1.046 64 K CA 1.704 57.279 56.287 -1.187 0.000 0.938 64 K CB -0.209 31.923 32.500 -0.613 0.000 0.737 64 K HN 0.431 nan 8.250 nan 0.000 0.458 65 F N 0.144 119.801 119.950 -0.489 0.000 2.208 65 F HA 0.155 4.682 4.527 -0.000 0.000 0.282 65 F C 2.096 177.802 175.800 -0.156 0.000 1.071 65 F CA 1.014 58.868 58.000 -0.244 0.000 1.228 65 F CB -0.438 38.468 39.000 -0.156 0.000 1.088 65 F HN -0.012 nan 8.300 nan 0.000 0.512 66 A N 0.289 123.071 122.820 -0.063 0.000 1.933 66 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 66 A C 2.347 179.742 177.584 -0.315 0.000 1.175 66 A CA 1.659 53.534 52.037 -0.270 0.000 0.628 66 A CB -1.841 16.722 19.000 -0.729 0.000 0.814 66 A HN 0.533 nan 8.150 nan 0.000 0.444 67 G N -0.670 107.881 108.800 -0.415 0.000 2.448 67 G HA2 0.042 4.002 3.960 -0.000 0.000 0.219 67 G HA3 0.042 4.002 3.960 -0.000 0.000 0.219 67 G C 1.615 176.489 174.900 -0.044 0.000 1.127 67 G CA 1.248 46.213 45.100 -0.225 0.000 0.766 67 G HN 0.766 nan 8.290 nan 0.000 0.552 68 A N 0.410 123.112 122.820 -0.197 0.000 1.930 68 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 68 A C 2.050 179.607 177.584 -0.046 0.000 1.175 68 A CA 1.107 53.106 52.037 -0.063 0.000 0.627 68 A CB -0.431 18.440 19.000 -0.216 0.000 0.815 68 A HN 0.289 nan 8.150 nan 0.000 0.443 69 F N -0.253 119.627 119.950 -0.118 0.000 2.367 69 F HA 0.074 4.601 4.527 -0.000 0.000 0.298 69 F C 2.016 177.850 175.800 0.055 0.000 1.094 69 F CA 0.605 58.584 58.000 -0.035 0.000 1.409 69 F CB -0.275 38.706 39.000 -0.033 0.000 1.064 69 F HN 0.119 nan 8.300 nan 0.000 0.528 70 I N -0.464 120.248 120.570 0.237 0.000 2.286 70 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 70 I C 2.184 178.351 176.117 0.082 0.000 1.104 70 I CA 0.668 62.062 61.300 0.157 0.000 1.397 70 I CB -0.302 37.721 38.000 0.038 0.000 1.072 70 I HN 0.008 nan 8.210 nan 0.000 0.417 71 I N 0.705 121.295 120.570 0.034 0.000 2.179 71 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 71 I C 2.255 178.361 176.117 -0.018 0.000 1.088 71 I CA 1.525 62.778 61.300 -0.079 0.000 1.357 71 I CB -1.705 36.304 38.000 0.014 0.000 1.051 71 I HN 0.345 nan 8.210 nan 0.000 0.409 72 N N -0.069 118.635 118.700 0.007 0.000 2.137 72 N HA -0.259 4.481 4.740 -0.000 0.000 0.190 72 N C 1.812 177.351 175.510 0.049 0.000 1.017 72 N CA 1.645 54.686 53.050 -0.015 0.000 0.859 72 N CB -0.243 38.192 38.487 -0.087 0.000 1.002 72 N HN 0.521 nan 8.380 nan 0.000 0.428 73 W N 1.709 122.981 121.300 -0.047 0.000 2.408 73 W HA 0.033 4.693 4.660 -0.000 0.000 0.311 73 W C 2.169 178.673 176.519 -0.026 0.000 1.190 73 W CA 0.679 58.011 57.345 -0.022 0.000 1.321 73 W CB -0.511 28.944 29.460 -0.007 0.000 1.143 73 W HN -0.069 nan 8.180 nan 0.000 0.501 74 L N 0.712 122.080 121.223 0.241 0.000 2.043 74 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 74 L C 2.488 179.417 176.870 0.098 0.000 1.075 74 L CA 1.501 56.390 54.840 0.082 0.000 0.752 74 L CB -0.909 41.042 42.059 -0.181 0.000 0.891 74 L HN -0.013 nan 8.230 nan 0.000 0.432 75 E N 0.324 120.559 120.200 0.058 0.000 2.265 75 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 75 E C 1.803 178.402 176.600 -0.002 0.000 0.996 75 E CA 0.946 57.402 56.400 0.093 0.000 0.832 75 E CB -0.013 29.727 29.700 0.067 0.000 0.756 75 E HN 0.552 nan 8.360 nan 0.000 0.491 76 R N 0.252 120.676 120.500 -0.128 0.000 2.432 76 R HA 0.199 4.539 4.340 -0.000 0.000 0.260 76 R C 0.503 176.625 176.300 -0.297 0.000 0.935 76 R CA -0.049 55.937 56.100 -0.190 0.000 1.080 76 R CB 0.441 30.615 30.300 -0.210 0.000 1.155 76 R HN -0.042 nan 8.270 nan 0.000 0.531 77 N N 0.499 119.010 118.700 -0.314 0.000 2.571 77 N HA 0.086 4.826 4.740 -0.000 0.000 0.298 77 N C 0.028 175.540 175.510 0.003 0.000 1.671 77 N CA 0.314 53.165 53.050 -0.333 0.000 0.900 77 N CB 1.853 39.722 38.487 -1.030 0.000 1.365 77 N HN 0.330 nan 8.380 nan 0.000 0.493 78 G N 0.758 109.550 108.800 -0.014 0.000 2.160 78 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 78 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 78 G C -0.451 174.311 174.900 -0.230 0.000 1.022 78 G CA -0.032 45.006 45.100 -0.102 0.000 0.741 78 G HN 0.287 nan 8.290 nan 0.000 0.508 79 F N 0.268 120.252 119.950 0.057 0.000 2.540 79 F HA 0.680 5.207 4.527 -0.000 0.000 0.317 79 F C 0.408 176.356 175.800 0.246 0.000 1.104 79 F CA -0.758 57.346 58.000 0.173 0.000 0.913 79 F CB 2.132 41.290 39.000 0.262 0.000 1.170 79 F HN 0.249 nan 8.300 nan 0.000 0.450 80 K N 0.989 121.594 120.400 0.341 0.000 2.426 80 K HA 0.431 4.751 4.320 -0.000 0.000 0.251 80 K C -1.412 175.157 176.600 -0.051 0.000 0.941 80 K CA -0.974 55.456 56.287 0.239 0.000 0.808 80 K CB 1.961 34.530 32.500 0.115 0.000 1.265 80 K HN 0.619 nan 8.250 nan 0.000 0.432 81 W N 1.996 123.060 121.300 -0.393 0.000 2.148 81 W HA 0.225 4.885 4.660 -0.000 0.000 0.347 81 W C -0.205 176.093 176.519 -0.368 0.000 1.288 81 W CA 1.504 58.390 57.345 -0.764 0.000 1.252 81 W CB 0.766 29.959 29.460 -0.446 0.000 1.156 81 W HN 0.689 nan 8.180 nan 0.000 0.580 82 S N 3.142 118.032 115.700 -1.351 0.000 2.604 82 S HA 0.485 4.955 4.470 -0.000 0.000 0.296 82 S C -0.304 173.490 174.600 -1.343 0.000 1.097 82 S CA -0.180 57.397 58.200 -1.039 0.000 0.883 82 S CB 0.561 63.480 63.200 -0.467 0.000 1.081 82 S HN 1.072 nan 8.310 nan 0.000 0.448 83 A N 2.525 124.713 122.820 -1.052 0.000 2.308 83 A HA 0.264 4.583 4.320 -0.000 0.000 0.217 83 A C 1.058 178.455 177.584 -0.311 0.000 1.216 83 A CA 0.489 52.140 52.037 -0.644 0.000 0.864 83 A CB -0.153 18.647 19.000 -0.334 0.000 0.902 83 A HN 0.796 nan 8.150 nan 0.000 0.499 84 D N -0.072 120.169 120.400 -0.266 0.000 2.305 84 D HA 0.149 4.789 4.640 -0.000 0.000 0.206 84 D C 1.180 177.414 176.300 -0.109 0.000 0.974 84 D CA 1.200 55.110 54.000 -0.150 0.000 0.871 84 D CB 0.023 40.750 40.800 -0.122 0.000 0.947 84 D HN 0.577 nan 8.370 nan 0.000 0.516 85 G N 1.471 110.187 108.800 -0.140 0.000 2.303 85 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 85 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 85 G C -0.030 174.904 174.900 0.057 0.000 1.106 85 G CA -0.253 44.817 45.100 -0.050 0.000 0.900 85 G HN 0.230 nan 8.290 nan 0.000 0.495 86 L N -0.005 121.211 121.223 -0.012 0.000 2.418 86 L HA 0.425 4.765 4.340 -0.000 0.000 0.265 86 L C -1.463 175.438 176.870 0.052 0.000 1.143 86 L CA -2.271 52.584 54.840 0.026 0.000 0.809 86 L CB 0.759 42.792 42.059 -0.044 0.000 1.124 86 L HN -0.028 nan 8.230 nan 0.000 0.456 87 P HA -0.040 nan 4.420 nan 0.000 0.266 87 P C -0.474 176.800 177.300 -0.044 0.000 1.193 87 P CA 0.317 63.440 63.100 0.039 0.000 0.770 87 P CB 0.201 31.924 31.700 0.039 0.000 0.836 88 N N -1.280 117.375 118.700 -0.076 0.000 2.727 88 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 88 N C -0.492 174.904 175.510 -0.190 0.000 1.048 88 N CA 1.725 54.553 53.050 -0.369 0.000 0.714 88 N CB -1.567 36.599 38.487 -0.534 0.000 0.959 88 N HN 0.621 nan 8.380 nan 0.000 0.544 89 T N -3.287 111.353 114.554 0.143 0.000 2.883 89 T HA 0.693 5.043 4.350 -0.000 0.000 0.301 89 T C -0.760 174.096 174.700 0.260 0.000 1.158 89 T CA -0.997 61.204 62.100 0.167 0.000 1.007 89 T CB 2.017 70.839 68.868 -0.076 0.000 1.186 89 T HN 0.257 nan 8.240 nan 0.000 0.499 90 Y N 0.261 120.607 120.300 0.076 0.000 2.499 90 Y HA 0.855 5.405 4.550 -0.000 0.000 0.347 90 Y C -0.748 175.026 175.900 -0.210 0.000 0.987 90 Y CA -1.231 56.869 58.100 -0.001 0.000 1.044 90 Y CB 1.432 39.933 38.460 0.069 0.000 1.245 90 Y HN 0.803 nan 8.280 nan 0.000 0.461 91 N N 0.683 119.307 118.700 -0.125 0.000 2.362 91 N HA 0.734 5.474 4.740 -0.000 0.000 0.299 91 N C -1.255 174.345 175.510 0.149 0.000 1.170 91 N CA -0.152 52.730 53.050 -0.280 0.000 0.825 91 N CB 2.156 40.494 38.487 -0.249 0.000 1.299 91 N HN 0.996 nan 8.380 nan 0.000 0.502 92 T N -1.109 113.655 114.554 0.350 0.000 2.883 92 T HA 0.633 4.983 4.350 -0.000 0.000 0.296 92 T C -0.533 174.312 174.700 0.242 0.000 1.117 92 T CA -0.729 61.570 62.100 0.330 0.000 1.006 92 T CB 0.685 69.772 68.868 0.365 0.000 1.191 92 T HN 0.332 nan 8.240 nan 0.000 0.508 93 I N 1.857 122.524 120.570 0.162 0.000 2.563 93 I HA 0.427 4.597 4.170 -0.000 0.000 0.276 93 I C -1.127 175.072 176.117 0.136 0.000 1.074 93 I CA -0.633 60.750 61.300 0.139 0.000 1.124 93 I CB 0.856 38.944 38.000 0.148 0.000 1.225 93 I HN 0.536 nan 8.210 nan 0.000 0.482 94 I N 4.768 125.344 120.570 0.009 0.000 2.468 94 I HA 0.248 4.418 4.170 -0.000 0.000 0.285 94 I C 0.705 176.801 176.117 -0.033 0.000 1.039 94 I CA -0.432 60.810 61.300 -0.098 0.000 1.074 94 I CB 2.094 39.803 38.000 -0.485 0.000 1.228 94 I HN 0.521 nan 8.210 nan 0.000 0.436 95 S N 5.795 121.535 115.700 0.066 0.000 2.641 95 S HA 0.242 4.712 4.470 -0.000 0.000 0.251 95 S C 1.188 175.775 174.600 -0.022 0.000 1.332 95 S CA -0.227 57.995 58.200 0.036 0.000 0.968 95 S CB 0.763 64.027 63.200 0.107 0.000 0.987 95 S HN 0.656 nan 8.310 nan 0.000 0.587 96 R N -0.130 120.360 120.500 -0.017 0.000 2.062 96 R HA 0.097 4.437 4.340 -0.000 0.000 0.229 96 R C 1.740 178.016 176.300 -0.040 0.000 1.128 96 R CA 1.302 57.381 56.100 -0.034 0.000 0.960 96 R CB -0.451 29.838 30.300 -0.018 0.000 0.855 96 R HN 0.620 nan 8.270 nan 0.000 0.432 97 M N 1.220 120.816 119.600 -0.006 0.000 2.843 97 M HA 0.079 4.559 4.480 -0.000 0.000 0.201 97 M C 0.448 176.751 176.300 0.005 0.000 1.148 97 M CA 0.715 56.017 55.300 0.004 0.000 1.054 97 M CB -0.471 32.146 32.600 0.028 0.000 1.810 97 M HN 0.538 nan 8.290 nan 0.000 0.464 98 G N 1.578 110.355 108.800 -0.038 0.000 2.283 98 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.280 98 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.280 98 G C -0.177 174.813 174.900 0.149 0.000 1.029 98 G CA 0.163 45.249 45.100 -0.023 0.000 0.840 98 G HN 0.630 nan 8.290 nan 0.000 0.505 99 Q N -1.076 118.814 119.800 0.150 0.000 2.314 99 Q HA 0.456 4.796 4.340 -0.000 0.000 0.259 99 Q C -0.556 175.592 176.000 0.246 0.000 0.951 99 Q CA -0.753 55.169 55.803 0.198 0.000 0.909 99 Q CB 1.064 29.890 28.738 0.146 0.000 1.236 99 Q HN 0.375 nan 8.270 nan 0.000 0.444 100 W N 2.374 123.617 121.300 -0.096 0.000 2.331 100 W HA 0.232 4.892 4.660 -0.000 0.000 0.306 100 W C 0.017 176.443 176.519 -0.155 0.000 1.162 100 W CA -0.276 57.062 57.345 -0.012 0.000 1.232 100 W CB 0.179 29.642 29.460 0.006 0.000 1.235 100 W HN 0.719 nan 8.180 nan 0.000 0.479 101 Y N 1.056 121.512 120.300 0.260 0.000 2.589 101 Y HA 0.362 4.912 4.550 -0.000 0.000 0.271 101 Y C 0.677 176.728 175.900 0.251 0.000 1.107 101 Y CA -0.286 57.955 58.100 0.235 0.000 1.273 101 Y CB 0.461 39.027 38.460 0.178 0.000 1.266 101 Y HN 0.272 nan 8.280 nan 0.000 0.504 102 M N 0.159 119.960 119.600 0.336 0.000 2.426 102 M HA 0.442 4.922 4.480 -0.000 0.000 0.289 102 M C -2.520 173.850 176.300 0.117 0.000 1.168 102 M CA -0.356 55.034 55.300 0.150 0.000 0.933 102 M CB 1.932 34.607 32.600 0.124 0.000 1.750 102 M HN -0.019 nan 8.290 nan 0.000 0.494 103 I N 3.269 123.852 120.570 0.020 0.000 2.466 103 I HA 0.289 4.459 4.170 -0.000 0.000 0.279 103 I C -1.139 174.969 176.117 -0.014 0.000 1.033 103 I CA -0.550 60.795 61.300 0.075 0.000 1.123 103 I CB 1.494 39.548 38.000 0.089 0.000 1.237 103 I HN 0.532 nan 8.210 nan 0.000 0.460 104 D N 8.015 128.440 120.400 0.040 0.000 2.396 104 D HA 0.364 5.004 4.640 -0.000 0.000 0.225 104 D C -0.288 176.065 176.300 0.088 0.000 1.121 104 D CA -0.220 53.798 54.000 0.030 0.000 0.853 104 D CB 0.866 41.700 40.800 0.056 0.000 1.043 104 D HN 0.344 nan 8.370 nan 0.000 0.500 105 I N 3.704 124.303 120.570 0.048 0.000 2.312 105 I HA 0.152 4.322 4.170 -0.000 0.000 0.291 105 I C 0.321 176.509 176.117 0.118 0.000 1.031 105 I CA -0.779 60.568 61.300 0.078 0.000 1.293 105 I CB 1.129 39.082 38.000 -0.078 0.000 1.403 105 I HN 0.283 nan 8.210 nan 0.000 0.484 106 C N 7.542 126.937 119.300 0.160 0.000 2.273 106 C HA 0.425 4.885 4.460 -0.000 0.000 0.328 106 C C 1.350 176.423 174.990 0.138 0.000 1.275 106 C CA -0.433 58.633 59.018 0.081 0.000 1.704 106 C CB -0.224 27.505 27.740 -0.018 0.000 2.326 106 C HN 0.902 nan 8.230 nan 0.000 0.517 107 L N 4.867 126.131 121.223 0.069 0.000 2.253 107 L HA 0.404 4.744 4.340 -0.000 0.000 0.205 107 L C 1.522 178.396 176.870 0.006 0.000 1.078 107 L CA 1.147 56.035 54.840 0.081 0.000 0.805 107 L CB -0.315 41.781 42.059 0.062 0.000 0.963 107 L HN 0.939 nan 8.230 nan 0.000 0.459 108 G N -2.486 106.266 108.800 -0.079 0.000 2.336 108 G HA2 0.263 4.223 3.960 -0.000 0.000 0.286 108 G HA3 0.263 4.223 3.960 -0.000 0.000 0.286 108 G C -2.193 172.594 174.900 -0.189 0.000 1.269 108 G CA -0.649 44.442 45.100 -0.015 0.000 0.873 108 G HN -0.234 nan 8.290 nan 0.000 0.494 109 Y N -0.144 120.145 120.300 -0.018 0.000 2.512 109 Y HA 0.687 5.237 4.550 -0.000 0.000 0.348 109 Y C 0.266 176.159 175.900 -0.011 0.000 0.990 109 Y CA -0.853 57.235 58.100 -0.020 0.000 1.033 109 Y CB 2.687 41.127 38.460 -0.033 0.000 1.259 109 Y HN 0.272 nan 8.280 nan 0.000 0.461 110 K N 2.411 122.891 120.400 0.132 0.000 2.562 110 K HA 0.486 4.806 4.320 -0.000 0.000 0.206 110 K C 0.272 176.923 176.600 0.084 0.000 1.033 110 K CA 0.206 56.540 56.287 0.079 0.000 1.029 110 K CB 0.771 33.295 32.500 0.040 0.000 1.393 110 K HN 0.972 nan 8.250 nan 0.000 0.539 111 G N 2.229 111.080 108.800 0.085 0.000 2.742 111 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.255 111 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.255 111 G C 0.421 175.367 174.900 0.075 0.000 1.322 111 G CA 0.091 45.225 45.100 0.057 0.000 0.967 111 G HN 0.464 nan 8.290 nan 0.000 0.556 112 K N 0.737 121.183 120.400 0.076 0.000 2.358 112 K HA 0.233 4.553 4.320 -0.000 0.000 0.200 112 K C 1.102 177.801 176.600 0.165 0.000 1.030 112 K CA -0.235 56.102 56.287 0.084 0.000 1.097 112 K CB 0.155 32.677 32.500 0.036 0.000 0.862 112 K HN 0.332 nan 8.250 nan 0.000 0.534 113 R N 2.100 122.688 120.500 0.146 0.000 2.340 113 R HA 0.080 4.420 4.340 -0.000 0.000 0.300 113 R C -0.792 175.542 176.300 0.057 0.000 1.069 113 R CA -0.041 56.120 56.100 0.102 0.000 0.984 113 R CB 0.945 31.280 30.300 0.058 0.000 1.003 113 R HN -0.050 nan 8.270 nan 0.000 0.459 114 K N 5.411 125.764 120.400 -0.078 0.000 2.276 114 K HA 0.150 4.470 4.320 -0.000 0.000 0.285 114 K C -0.239 176.236 176.600 -0.208 0.000 1.062 114 K CA -0.500 55.502 56.287 -0.475 0.000 0.918 114 K CB 0.572 32.691 32.500 -0.636 0.000 1.055 114 K HN 0.418 nan 8.250 nan 0.000 0.477 115 I N 7.660 128.065 120.570 -0.275 0.000 2.281 115 I HA 0.132 4.302 4.170 -0.000 0.000 0.293 115 I C 0.090 176.210 176.117 0.005 0.000 1.085 115 I CA -0.152 61.105 61.300 -0.071 0.000 1.257 115 I CB -0.563 37.384 38.000 -0.089 0.000 1.430 115 I HN 0.725 nan 8.210 nan 0.000 0.489 116 H N 2.989 121.954 119.070 -0.175 0.000 2.990 116 H HA 0.611 5.167 4.556 -0.000 0.000 0.336 116 H C -1.360 173.874 175.328 -0.156 0.000 1.306 116 H CA -1.009 54.947 56.048 -0.153 0.000 1.118 116 H CB 1.479 31.152 29.762 -0.148 0.000 1.856 116 H HN 0.193 nan 8.280 nan 0.000 0.538 117 T N 1.397 115.810 114.554 -0.236 0.000 2.881 117 T HA 0.479 4.829 4.350 -0.000 0.000 0.290 117 T C -0.670 173.863 174.700 -0.278 0.000 1.000 117 T CA -0.560 61.333 62.100 -0.345 0.000 0.978 117 T CB 1.557 70.211 68.868 -0.357 0.000 0.997 117 T HN 0.443 nan 8.240 nan 0.000 0.443 118 V N 4.637 124.357 119.914 -0.323 0.000 2.459 118 V HA 0.560 4.680 4.120 -0.000 0.000 0.295 118 V C -0.310 175.520 176.094 -0.439 0.000 1.029 118 V CA -0.857 61.228 62.300 -0.359 0.000 0.874 118 V CB 1.630 33.206 31.823 -0.412 0.000 0.985 118 V HN 0.772 nan 8.190 nan 0.000 0.438 119 I N 4.944 125.270 120.570 -0.406 0.000 2.339 119 I HA 0.495 4.665 4.170 -0.000 0.000 0.290 119 I C -0.829 175.069 176.117 -0.365 0.000 0.994 119 I CA -0.437 60.709 61.300 -0.256 0.000 1.191 119 I CB 1.097 39.069 38.000 -0.046 0.000 1.343 119 I HN 0.510 nan 8.210 nan 0.000 0.458 120 Y N 2.760 122.957 120.300 -0.172 0.000 2.631 120 Y HA 0.379 4.929 4.550 -0.000 0.000 0.328 120 Y C 0.014 175.960 175.900 0.078 0.000 1.118 120 Y CA -0.777 57.255 58.100 -0.113 0.000 1.206 120 Y CB 1.134 39.373 38.460 -0.368 0.000 1.337 120 Y HN 0.410 nan 8.280 nan 0.000 0.515 121 D N -0.393 120.224 120.400 0.361 0.000 2.392 121 D HA 0.167 4.807 4.640 -0.000 0.000 0.228 121 D C 0.412 176.885 176.300 0.288 0.000 1.074 121 D CA -0.294 53.851 54.000 0.242 0.000 0.838 121 D CB 1.250 42.105 40.800 0.092 0.000 1.067 121 D HN 0.528 nan 8.370 nan 0.000 0.511 122 S N 3.134 119.032 115.700 0.329 0.000 2.481 122 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 122 S C 1.818 176.489 174.600 0.119 0.000 0.996 122 S CA -0.028 58.359 58.200 0.313 0.000 0.942 122 S CB -0.136 63.295 63.200 0.386 0.000 0.768 122 S HN 0.477 nan 8.310 nan 0.000 0.520 123 L N 1.177 122.287 121.223 -0.188 0.000 2.362 123 L HA 0.121 4.461 4.340 -0.000 0.000 0.219 123 L C 1.991 178.784 176.870 -0.128 0.000 1.134 123 L CA 1.458 56.079 54.840 -0.364 0.000 0.807 123 L CB -0.428 41.310 42.059 -0.535 0.000 0.927 123 L HN 0.072 nan 8.230 nan 0.000 0.447 124 K N -0.414 119.953 120.400 -0.055 0.000 2.243 124 K HA -0.020 4.300 4.320 -0.000 0.000 0.201 124 K C 1.912 178.520 176.600 0.013 0.000 1.051 124 K CA 0.867 57.136 56.287 -0.029 0.000 0.970 124 K CB 0.073 32.577 32.500 0.007 0.000 0.755 124 K HN 0.389 nan 8.250 nan 0.000 0.465 125 K N 0.080 120.504 120.400 0.040 0.000 2.284 125 K HA 0.177 4.497 4.320 -0.000 0.000 0.198 125 K C 0.307 176.941 176.600 0.055 0.000 1.048 125 K CA 0.338 56.634 56.287 0.016 0.000 0.987 125 K CB 0.475 32.954 32.500 -0.034 0.000 0.800 125 K HN -0.040 nan 8.250 nan 0.000 0.486 126 L N 2.580 123.871 121.223 0.113 0.000 2.462 126 L HA 0.269 4.609 4.340 -0.000 0.000 0.255 126 L C -2.387 174.604 176.870 0.203 0.000 1.076 126 L CA -1.552 53.435 54.840 0.245 0.000 0.920 126 L CB 1.796 43.993 42.059 0.231 0.000 1.214 126 L HN -0.176 nan 8.230 nan 0.000 0.472 127 P HA 0.122 nan 4.420 nan 0.000 0.238 127 P C -0.937 175.978 177.300 -0.643 0.000 1.714 127 P CA 0.349 63.223 63.100 -0.378 0.000 0.908 127 P CB -0.534 30.886 31.700 -0.467 0.000 1.893 128 F N -0.793 119.228 119.950 0.117 0.000 2.645 128 F HA 0.482 5.009 4.527 -0.000 0.000 0.310 128 F C -2.448 173.442 175.800 0.151 0.000 1.102 128 F CA -2.967 55.095 58.000 0.103 0.000 0.952 128 F CB 0.596 39.652 39.000 0.094 0.000 1.326 128 F HN -0.256 nan 8.300 nan 0.000 0.456 129 P HA 0.114 nan 4.420 nan 0.000 0.269 129 P C 0.829 178.161 177.300 0.053 0.000 1.215 129 P CA -0.111 63.090 63.100 0.169 0.000 0.780 129 P CB 0.786 32.540 31.700 0.090 0.000 0.898 130 V N 2.104 121.976 119.914 -0.070 0.000 2.380 130 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 130 V C 2.096 178.104 176.094 -0.143 0.000 1.063 130 V CA 1.772 63.930 62.300 -0.237 0.000 1.055 130 V CB -0.926 30.756 31.823 -0.235 0.000 0.657 130 V HN 0.599 nan 8.190 nan 0.000 0.455 131 K N 0.394 120.753 120.400 -0.068 0.000 2.057 131 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 131 K C 2.154 178.733 176.600 -0.035 0.000 1.050 131 K CA 1.374 57.635 56.287 -0.044 0.000 0.935 131 K CB -0.328 32.161 32.500 -0.019 0.000 0.715 131 K HN 0.435 nan 8.250 nan 0.000 0.439 132 K N 1.026 121.421 120.400 -0.008 0.000 2.103 132 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 132 K C 2.204 178.774 176.600 -0.052 0.000 1.052 132 K CA 0.605 56.894 56.287 0.002 0.000 0.945 132 K CB -0.002 32.544 32.500 0.077 0.000 0.722 132 K HN -0.003 nan 8.250 nan 0.000 0.443 133 I N 1.035 121.533 120.570 -0.121 0.000 2.179 133 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 133 I C 2.475 178.478 176.117 -0.191 0.000 1.088 133 I CA 1.261 62.376 61.300 -0.309 0.000 1.357 133 I CB -0.406 37.254 38.000 -0.566 0.000 1.051 133 I HN 0.241 nan 8.210 nan 0.000 0.409 134 A N 0.705 123.430 122.820 -0.158 0.000 1.883 134 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 134 A C 2.372 179.957 177.584 0.001 0.000 1.186 134 A CA 2.160 54.149 52.037 -0.080 0.000 0.624 134 A CB -0.615 18.338 19.000 -0.079 0.000 0.822 134 A HN 0.349 nan 8.150 nan 0.000 0.444 135 K N -0.564 119.834 120.400 -0.003 0.000 1.991 135 K HA -0.218 4.102 4.320 -0.000 0.000 0.212 135 K C 1.479 178.096 176.600 0.027 0.000 1.049 135 K CA 1.949 58.241 56.287 0.008 0.000 0.932 135 K CB -0.255 32.244 32.500 -0.002 0.000 0.717 135 K HN 0.429 nan 8.250 nan 0.000 0.441 136 D N -0.340 120.087 120.400 0.046 0.000 2.178 136 D HA -0.123 4.517 4.640 -0.000 0.000 0.202 136 D C 1.567 177.890 176.300 0.039 0.000 0.974 136 D CA 1.013 55.022 54.000 0.015 0.000 0.841 136 D CB -0.108 40.655 40.800 -0.061 0.000 0.953 136 D HN 0.219 nan 8.370 nan 0.000 0.478 137 F N 0.500 120.370 119.950 -0.133 0.000 2.789 137 F HA 0.177 4.704 4.527 -0.000 0.000 0.300 137 F C 0.754 176.512 175.800 -0.070 0.000 1.132 137 F CA -0.031 57.909 58.000 -0.101 0.000 1.404 137 F CB -0.174 38.765 39.000 -0.101 0.000 1.114 137 F HN -0.262 nan 8.300 nan 0.000 0.584 138 K N 0.976 121.442 120.400 0.109 0.000 3.162 138 K HA -0.184 4.136 4.320 -0.000 0.000 0.268 138 K C -0.833 175.793 176.600 0.043 0.000 1.062 138 K CA 0.113 56.428 56.287 0.046 0.000 0.769 138 K CB -1.889 30.621 32.500 0.017 0.000 1.274 138 K HN 0.241 nan 8.250 nan 0.000 0.478 139 L N 0.802 122.047 121.223 0.037 0.000 2.309 139 L HA 0.266 4.606 4.340 -0.000 0.000 0.282 139 L C 0.905 177.765 176.870 -0.017 0.000 1.036 139 L CA -0.869 53.974 54.840 0.006 0.000 0.806 139 L CB 1.615 43.660 42.059 -0.024 0.000 1.220 139 L HN 0.011 nan 8.230 nan 0.000 0.429 140 T N 2.333 116.875 114.554 -0.019 0.000 2.905 140 T HA 0.142 4.492 4.350 -0.000 0.000 0.299 140 T C -0.194 174.485 174.700 -0.035 0.000 1.024 140 T CA 0.221 62.306 62.100 -0.025 0.000 1.151 140 T CB 0.760 69.611 68.868 -0.028 0.000 0.987 140 T HN 0.370 nan 8.240 nan 0.000 0.535 141 V N 6.560 126.459 119.914 -0.025 0.000 2.610 141 V HA 0.411 4.531 4.120 -0.000 0.000 0.298 141 V C -0.422 175.675 176.094 0.006 0.000 1.067 141 V CA -0.971 61.320 62.300 -0.016 0.000 0.894 141 V CB 1.076 32.888 31.823 -0.018 0.000 1.015 141 V HN 0.814 nan 8.190 nan 0.000 0.432 142 L N 5.909 127.141 121.223 0.016 0.000 2.506 142 L HA 0.281 4.621 4.340 -0.000 0.000 0.281 142 L C 0.746 177.682 176.870 0.110 0.000 1.228 142 L CA 0.317 55.172 54.840 0.025 0.000 0.850 142 L CB 0.225 42.249 42.059 -0.059 0.000 1.110 142 L HN 0.584 nan 8.230 nan 0.000 0.496 143 K N 1.398 121.852 120.400 0.090 0.000 2.098 143 K HA 0.587 4.907 4.320 -0.000 0.000 0.257 143 K C 0.335 177.039 176.600 0.174 0.000 0.999 143 K CA 0.048 56.392 56.287 0.095 0.000 0.924 143 K CB 1.207 33.735 32.500 0.047 0.000 1.028 143 K HN 0.811 nan 8.250 nan 0.000 0.466 144 G N 1.520 110.372 108.800 0.088 0.000 2.829 144 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.628 144 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.628 144 G C -1.199 173.607 174.900 -0.157 0.000 1.412 144 G CA -0.707 44.411 45.100 0.031 0.000 0.864 144 G HN 0.634 nan 8.290 nan 0.000 0.544 145 D N -1.036 119.122 120.400 -0.404 0.000 2.614 145 D HA 0.592 5.232 4.640 -0.000 0.000 0.264 145 D C 0.691 176.446 176.300 -0.907 0.000 1.092 145 D CA -0.561 52.950 54.000 -0.814 0.000 1.071 145 D CB 1.567 41.998 40.800 -0.615 0.000 1.443 145 D HN 0.489 nan 8.370 nan 0.000 0.528 146 I N 0.574 120.601 120.570 -0.905 0.000 2.720 146 I HA -0.017 4.153 4.170 -0.000 0.000 0.287 146 I C 0.598 176.399 176.117 -0.527 0.000 1.090 146 I CA -0.154 60.865 61.300 -0.468 0.000 1.384 146 I CB 0.454 38.396 38.000 -0.098 0.000 1.420 146 I HN 0.163 nan 8.210 nan 0.000 0.575 147 D N 4.187 124.445 120.400 -0.238 0.000 2.398 147 D HA 0.020 4.660 4.640 -0.000 0.000 0.250 147 D C 0.825 177.037 176.300 -0.146 0.000 1.287 147 D CA 0.410 54.281 54.000 -0.217 0.000 0.992 147 D CB 0.072 40.809 40.800 -0.105 0.000 1.071 147 D HN 0.330 nan 8.370 nan 0.000 0.514 148 Y N 1.635 121.824 120.300 -0.185 0.000 2.207 148 Y HA -0.240 4.310 4.550 -0.000 0.000 0.287 148 Y C 2.033 177.759 175.900 -0.291 0.000 1.156 148 Y CA 0.707 58.654 58.100 -0.254 0.000 1.182 148 Y CB 0.127 38.325 38.460 -0.435 0.000 0.979 148 Y HN 0.575 nan 8.280 nan 0.000 0.521 149 H N 0.107 119.256 119.070 0.131 0.000 2.525 149 H HA 0.044 4.600 4.556 -0.000 0.000 0.275 149 H C 0.981 176.285 175.328 -0.040 0.000 0.984 149 H CA 0.147 56.225 56.048 0.050 0.000 1.264 149 H CB -0.144 29.643 29.762 0.041 0.000 1.432 149 H HN 0.176 nan 8.280 nan 0.000 0.549 150 K N 2.396 122.792 120.400 -0.007 0.000 2.586 150 K HA -0.118 4.202 4.320 -0.000 0.000 0.280 150 K C -0.129 176.338 176.600 -0.222 0.000 0.972 150 K CA 0.251 56.464 56.287 -0.122 0.000 1.040 150 K CB 0.562 32.945 32.500 -0.195 0.000 0.870 150 K HN 0.004 nan 8.250 nan 0.000 0.497 151 E N 3.883 123.962 120.200 -0.202 0.000 2.324 151 E HA 0.060 4.410 4.350 -0.000 0.000 0.271 151 E C -0.582 175.773 176.600 -0.409 0.000 1.028 151 E CA 0.318 56.583 56.400 -0.225 0.000 0.890 151 E CB 0.791 30.413 29.700 -0.130 0.000 1.004 151 E HN 0.416 nan 8.360 nan 0.000 0.431 152 R N 4.064 124.286 120.500 -0.463 0.000 2.521 152 R HA 0.300 4.640 4.340 -0.000 0.000 0.295 152 R C -2.176 173.981 176.300 -0.239 0.000 1.183 152 R CA -1.484 54.218 56.100 -0.664 0.000 0.957 152 R CB 1.805 31.383 30.300 -1.204 0.000 1.171 152 R HN 0.350 nan 8.270 nan 0.000 0.494 153 P HA 0.088 nan 4.420 nan 0.000 0.274 153 P C 0.062 177.419 177.300 0.095 0.000 1.256 153 P CA -0.461 62.651 63.100 0.020 0.000 0.795 153 P CB 0.803 32.524 31.700 0.035 0.000 1.038 154 V N 0.421 120.392 119.914 0.096 0.000 2.599 154 V HA 0.271 4.391 4.120 -0.000 0.000 0.300 154 V C 1.756 177.928 176.094 0.129 0.000 1.034 154 V CA 1.728 64.102 62.300 0.123 0.000 1.115 154 V CB -0.519 31.364 31.823 0.100 0.000 0.934 154 V HN 1.111 nan 8.190 nan 0.000 0.485 155 G N 3.722 112.613 108.800 0.152 0.000 2.175 155 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 155 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 155 G C 0.073 175.050 174.900 0.128 0.000 0.982 155 G CA 0.142 45.315 45.100 0.122 0.000 0.641 155 G HN 1.152 nan 8.290 nan 0.000 0.527 156 Y N 2.056 122.384 120.300 0.046 0.000 2.895 156 Y HA 0.298 4.848 4.550 -0.000 0.000 0.334 156 Y C 0.840 176.767 175.900 0.045 0.000 1.261 156 Y CA 0.703 58.811 58.100 0.014 0.000 1.560 156 Y CB 0.507 38.941 38.460 -0.044 0.000 1.253 156 Y HN 0.310 nan 8.280 nan 0.000 0.582 157 K N 7.739 127.745 120.400 -0.657 0.000 2.297 157 K HA 0.313 4.633 4.320 -0.000 0.000 0.286 157 K C -0.695 175.390 176.600 -0.857 0.000 1.053 157 K CA -0.437 55.525 56.287 -0.541 0.000 0.940 157 K CB 0.260 32.572 32.500 -0.314 0.000 1.019 157 K HN 0.793 nan 8.250 nan 0.000 0.475 158 I N 4.404 124.754 120.570 -0.366 0.000 2.533 158 I HA -0.036 4.134 4.170 -0.000 0.000 0.284 158 I C 1.050 177.129 176.117 -0.064 0.000 1.109 158 I CA -0.132 61.106 61.300 -0.104 0.000 1.412 158 I CB 0.949 39.038 38.000 0.147 0.000 1.396 158 I HN 0.721 nan 8.210 nan 0.000 0.543 159 T N 3.293 117.859 114.554 0.021 0.000 2.904 159 T HA 0.234 4.584 4.350 -0.000 0.000 0.290 159 T C -1.796 172.952 174.700 0.080 0.000 1.018 159 T CA -1.702 60.418 62.100 0.032 0.000 1.075 159 T CB 1.365 70.277 68.868 0.075 0.000 0.986 159 T HN 0.329 nan 8.240 nan 0.000 0.523 160 P HA -0.064 nan 4.420 nan 0.000 0.220 160 P C 1.117 178.456 177.300 0.065 0.000 1.144 160 P CA 1.055 64.154 63.100 -0.001 0.000 0.800 160 P CB 0.114 31.780 31.700 -0.057 0.000 0.772 161 E N -0.443 119.800 120.200 0.072 0.000 2.086 161 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 161 E C 1.907 178.596 176.600 0.147 0.000 0.975 161 E CA 0.753 57.182 56.400 0.048 0.000 0.813 161 E CB -0.300 29.442 29.700 0.070 0.000 0.768 161 E HN 0.405 nan 8.360 nan 0.000 0.457 162 E N 0.390 120.750 120.200 0.267 0.000 2.110 162 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 162 E C 1.846 178.613 176.600 0.277 0.000 0.988 162 E CA 0.902 57.527 56.400 0.376 0.000 0.804 162 E CB -0.213 29.769 29.700 0.470 0.000 0.745 162 E HN 0.277 nan 8.360 nan 0.000 0.458 163 Y N 1.679 122.034 120.300 0.092 0.000 2.128 163 Y HA -0.309 4.241 4.550 -0.000 0.000 0.284 163 Y C 2.394 178.292 175.900 -0.002 0.000 1.154 163 Y CA 1.683 59.799 58.100 0.026 0.000 1.149 163 Y CB -0.354 38.106 38.460 -0.001 0.000 0.976 163 Y HN 0.019 nan 8.280 nan 0.000 0.505 164 A N -0.262 122.668 122.820 0.183 0.000 1.873 164 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 164 A C 2.094 179.621 177.584 -0.095 0.000 1.193 164 A CA 2.065 54.100 52.037 -0.003 0.000 0.629 164 A CB -1.651 17.267 19.000 -0.138 0.000 0.826 164 A HN 0.699 nan 8.150 nan 0.000 0.447 165 Y N -0.184 120.108 120.300 -0.014 0.000 2.128 165 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 165 Y C 2.366 178.203 175.900 -0.104 0.000 1.154 165 Y CA 1.485 59.557 58.100 -0.047 0.000 1.149 165 Y CB -0.333 38.119 38.460 -0.013 0.000 0.976 165 Y HN 0.228 nan 8.280 nan 0.000 0.505 166 I N 0.105 120.694 120.570 0.032 0.000 2.208 166 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 166 I C 2.495 178.493 176.117 -0.198 0.000 1.097 166 I CA 1.573 62.804 61.300 -0.115 0.000 1.363 166 I CB -0.397 37.483 38.000 -0.199 0.000 1.051 166 I HN 0.177 nan 8.210 nan 0.000 0.413 167 K N 1.178 121.412 120.400 -0.277 0.000 2.057 167 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 167 K C 2.011 178.454 176.600 -0.262 0.000 1.050 167 K CA 1.659 57.737 56.287 -0.348 0.000 0.935 167 K CB -0.215 32.034 32.500 -0.419 0.000 0.715 167 K HN 0.335 nan 8.250 nan 0.000 0.439 168 N N 0.379 118.975 118.700 -0.173 0.000 2.043 168 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 168 N C 1.254 176.687 175.510 -0.129 0.000 1.037 168 N CA 1.596 54.568 53.050 -0.130 0.000 0.851 168 N CB -0.045 38.404 38.487 -0.063 0.000 1.027 168 N HN 0.215 nan 8.380 nan 0.000 0.422 169 D N 1.271 121.610 120.400 -0.101 0.000 2.103 169 D HA -0.183 4.457 4.640 -0.000 0.000 0.190 169 D C 2.069 178.271 176.300 -0.163 0.000 0.997 169 D CA 1.577 55.507 54.000 -0.117 0.000 0.833 169 D CB -0.381 40.364 40.800 -0.092 0.000 0.961 169 D HN 0.589 nan 8.370 nan 0.000 0.447 170 I N -0.881 119.583 120.570 -0.177 0.000 2.493 170 I HA -0.174 3.996 4.170 -0.000 0.000 0.254 170 I C 2.352 178.332 176.117 -0.228 0.000 1.160 170 I CA 1.171 62.360 61.300 -0.185 0.000 1.445 170 I CB -0.402 37.498 38.000 -0.166 0.000 1.086 170 I HN -0.085 nan 8.210 nan 0.000 0.433 171 Q N 1.456 121.097 119.800 -0.264 0.000 2.187 171 Q HA -0.039 4.301 4.340 -0.000 0.000 0.199 171 Q C 2.291 178.128 176.000 -0.271 0.000 0.957 171 Q CA 1.078 56.681 55.803 -0.334 0.000 0.857 171 Q CB 0.056 28.612 28.738 -0.303 0.000 0.929 171 Q HN 0.641 nan 8.270 nan 0.000 0.453 172 I N 0.500 120.941 120.570 -0.214 0.000 2.142 172 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 172 I C 1.845 177.821 176.117 -0.235 0.000 1.078 172 I CA 0.750 61.929 61.300 -0.202 0.000 1.343 172 I CB -0.193 37.687 38.000 -0.200 0.000 1.046 172 I HN 0.294 nan 8.210 nan 0.000 0.405 173 I N 0.994 121.418 120.570 -0.243 0.000 2.493 173 I HA -0.204 3.966 4.170 -0.000 0.000 0.254 173 I C 2.743 178.763 176.117 -0.162 0.000 1.160 173 I CA 1.333 62.499 61.300 -0.223 0.000 1.445 173 I CB -1.589 36.304 38.000 -0.179 0.000 1.086 173 I HN 0.173 nan 8.210 nan 0.000 0.433 174 A N 0.319 123.019 122.820 -0.199 0.000 1.968 174 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 174 A C 2.256 179.790 177.584 -0.082 0.000 1.169 174 A CA 1.156 53.071 52.037 -0.203 0.000 0.638 174 A CB -0.405 18.305 19.000 -0.483 0.000 0.812 174 A HN 0.434 nan 8.150 nan 0.000 0.446 175 E N -0.348 119.805 120.200 -0.079 0.000 2.107 175 E HA -0.007 4.343 4.350 -0.000 0.000 0.191 175 E C 2.301 178.929 176.600 0.047 0.000 0.982 175 E CA 0.718 57.160 56.400 0.071 0.000 0.809 175 E CB -0.195 29.543 29.700 0.063 0.000 0.756 175 E HN 0.608 nan 8.360 nan 0.000 0.459 176 A N 1.224 124.012 122.820 -0.053 0.000 1.873 176 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 176 A C 2.174 179.765 177.584 0.011 0.000 1.186 176 A CA 0.908 52.913 52.037 -0.054 0.000 0.616 176 A CB -0.635 18.165 19.000 -0.332 0.000 0.823 176 A HN 0.112 nan 8.150 nan 0.000 0.442 177 L N -1.017 120.197 121.223 -0.016 0.000 2.012 177 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 177 L C 2.556 179.525 176.870 0.164 0.000 1.073 177 L CA 1.228 56.079 54.840 0.019 0.000 0.748 177 L CB -0.600 41.488 42.059 0.048 0.000 0.891 177 L HN 0.435 nan 8.230 nan 0.000 0.431 178 L N 0.198 121.534 121.223 0.188 0.000 2.043 178 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 178 L C 2.318 179.288 176.870 0.166 0.000 1.075 178 L CA 1.796 56.763 54.840 0.211 0.000 0.752 178 L CB -0.434 41.730 42.059 0.175 0.000 0.891 178 L HN 0.118 nan 8.230 nan 0.000 0.432 179 I N -1.273 119.371 120.570 0.123 0.000 2.142 179 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 179 I C 2.549 178.716 176.117 0.083 0.000 1.078 179 I CA 1.040 62.404 61.300 0.107 0.000 1.343 179 I CB -0.471 37.600 38.000 0.119 0.000 1.046 179 I HN 0.351 nan 8.210 nan 0.000 0.405 180 Q N 0.526 120.337 119.800 0.020 0.000 2.014 180 Q HA -0.233 4.107 4.340 -0.000 0.000 0.207 180 Q C 2.244 178.170 176.000 -0.124 0.000 0.993 180 Q CA 2.079 57.819 55.803 -0.105 0.000 0.850 180 Q CB -0.737 27.833 28.738 -0.280 0.000 0.916 180 Q HN 0.494 nan 8.270 nan 0.000 0.417 181 F N 0.970 120.924 119.950 0.006 0.000 2.333 181 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 181 F C 2.335 178.152 175.800 0.028 0.000 1.083 181 F CA 0.822 58.826 58.000 0.006 0.000 1.395 181 F CB -0.018 38.971 39.000 -0.019 0.000 1.056 181 F HN 0.046 nan 8.300 nan 0.000 0.529 182 K N 0.037 120.552 120.400 0.191 0.000 2.288 182 K HA -0.117 4.203 4.320 -0.000 0.000 0.201 182 K C 1.060 177.729 176.600 0.116 0.000 1.048 182 K CA 0.922 57.290 56.287 0.135 0.000 0.956 182 K CB -0.106 32.457 32.500 0.105 0.000 0.746 182 K HN 0.388 nan 8.250 nan 0.000 0.461 183 Q N -0.747 119.124 119.800 0.120 0.000 2.201 183 Q HA 0.171 4.511 4.340 -0.000 0.000 0.217 183 Q C 0.543 176.618 176.000 0.125 0.000 0.860 183 Q CA 0.209 56.089 55.803 0.129 0.000 0.984 183 Q CB 1.156 30.003 28.738 0.180 0.000 1.095 183 Q HN 0.370 nan 8.270 nan 0.000 0.477 184 G N 1.115 109.985 108.800 0.117 0.000 2.184 184 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.264 184 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.264 184 G C 0.192 175.140 174.900 0.080 0.000 0.975 184 G CA -0.106 45.060 45.100 0.111 0.000 0.642 184 G HN 0.392 nan 8.290 nan 0.000 0.536 185 L N 2.142 123.385 121.223 0.034 0.000 2.505 185 L HA 0.322 4.662 4.340 -0.000 0.000 0.279 185 L C 0.442 177.208 176.870 -0.174 0.000 1.211 185 L CA 0.247 55.059 54.840 -0.047 0.000 1.059 185 L CB 0.160 42.174 42.059 -0.075 0.000 1.340 185 L HN 0.327 nan 8.230 nan 0.000 0.447 186 D N 0.438 120.804 120.400 -0.055 0.000 2.772 186 D HA 0.113 4.753 4.640 -0.000 0.000 0.272 186 D C 0.451 176.757 176.300 0.010 0.000 1.314 186 D CA -0.552 53.452 54.000 0.007 0.000 0.835 186 D CB 0.315 41.281 40.800 0.276 0.000 1.080 186 D HN 0.075 nan 8.370 nan 0.000 0.482 187 R N -0.149 120.310 120.500 -0.068 0.000 2.596 187 R HA 0.420 4.760 4.340 -0.000 0.000 0.267 187 R C 1.330 177.601 176.300 -0.047 0.000 1.026 187 R CA -0.781 55.297 56.100 -0.037 0.000 1.087 187 R CB 0.513 30.794 30.300 -0.032 0.000 1.132 187 R HN 0.075 nan 8.270 nan 0.000 0.531 188 M N 0.156 119.751 119.600 -0.008 0.000 2.229 188 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 188 M C 0.373 176.733 176.300 0.100 0.000 1.063 188 M CA 1.547 56.877 55.300 0.050 0.000 1.114 188 M CB 0.154 32.848 32.600 0.155 0.000 1.387 188 M HN 0.751 nan 8.290 nan 0.000 0.420 189 T N -4.897 109.695 114.554 0.064 0.000 2.916 189 T HA 0.681 5.031 4.350 -0.000 0.000 0.292 189 T C 0.685 175.381 174.700 -0.008 0.000 1.064 189 T CA -0.543 61.589 62.100 0.054 0.000 1.011 189 T CB 1.626 70.551 68.868 0.095 0.000 1.152 189 T HN 0.068 nan 8.240 nan 0.000 0.510 190 A N 1.095 123.905 122.820 -0.017 0.000 1.877 190 A HA 0.185 4.505 4.320 -0.000 0.000 0.216 190 A C 2.367 179.920 177.584 -0.052 0.000 1.186 190 A CA 2.056 54.071 52.037 -0.037 0.000 0.620 190 A CB -1.702 17.278 19.000 -0.033 0.000 0.822 190 A HN 1.185 nan 8.150 nan 0.000 0.443 191 G N -0.722 108.042 108.800 -0.059 0.000 2.418 191 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 191 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 191 G C 1.813 176.664 174.900 -0.081 0.000 1.158 191 G CA 1.360 46.409 45.100 -0.085 0.000 0.771 191 G HN 0.505 nan 8.290 nan 0.000 0.545 192 S N 0.701 116.364 115.700 -0.062 0.000 2.383 192 S HA -0.071 4.399 4.470 -0.000 0.000 0.227 192 S C 1.935 176.503 174.600 -0.052 0.000 1.026 192 S CA 1.132 59.293 58.200 -0.065 0.000 0.981 192 S CB -0.206 62.968 63.200 -0.043 0.000 0.818 192 S HN 0.336 nan 8.310 nan 0.000 0.472 193 D N 1.293 121.664 120.400 -0.049 0.000 2.144 193 D HA -0.013 4.627 4.640 -0.000 0.000 0.199 193 D C 2.083 178.373 176.300 -0.015 0.000 0.984 193 D CA 0.821 54.794 54.000 -0.045 0.000 0.834 193 D CB -0.180 40.572 40.800 -0.080 0.000 0.955 193 D HN 0.257 nan 8.370 nan 0.000 0.465 194 S N 0.531 116.220 115.700 -0.018 0.000 2.338 194 S HA -0.113 4.357 4.470 -0.000 0.000 0.218 194 S C 1.879 176.533 174.600 0.089 0.000 1.032 194 S CA 0.274 58.505 58.200 0.052 0.000 0.999 194 S CB -0.298 62.922 63.200 0.033 0.000 0.905 194 S HN 0.140 nan 8.310 nan 0.000 0.439 195 L N 2.439 123.650 121.223 -0.019 0.000 2.021 195 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 195 L C 2.207 179.069 176.870 -0.014 0.000 1.074 195 L CA 2.071 56.878 54.840 -0.055 0.000 0.760 195 L CB -0.682 41.268 42.059 -0.183 0.000 0.889 195 L HN 0.238 nan 8.230 nan 0.000 0.433 196 K N -1.119 119.267 120.400 -0.023 0.000 2.032 196 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 196 K C 1.993 178.652 176.600 0.099 0.000 1.048 196 K CA 1.659 57.942 56.287 -0.008 0.000 0.927 196 K CB -0.755 31.746 32.500 0.003 0.000 0.712 196 K HN 0.498 nan 8.250 nan 0.000 0.441 197 G N 0.497 109.427 108.800 0.215 0.000 2.422 197 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 197 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 197 G C 1.309 176.547 174.900 0.563 0.000 1.146 197 G CA 0.675 46.027 45.100 0.421 0.000 0.769 197 G HN 0.414 nan 8.290 nan 0.000 0.547 198 F N 1.744 121.844 119.950 0.251 0.000 2.161 198 F HA 0.014 4.541 4.527 -0.000 0.000 0.300 198 F C 2.526 178.379 175.800 0.088 0.000 1.089 198 F CA 1.513 59.491 58.000 -0.036 0.000 1.282 198 F CB -0.173 38.606 39.000 -0.368 0.000 1.010 198 F HN 0.088 nan 8.300 nan 0.000 0.485 199 K N -0.224 120.088 120.400 -0.147 0.000 2.062 199 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 199 K C 1.615 178.163 176.600 -0.085 0.000 1.051 199 K CA 1.312 57.452 56.287 -0.245 0.000 0.941 199 K CB -0.358 31.980 32.500 -0.270 0.000 0.719 199 K HN 0.145 nan 8.250 nan 0.000 0.440 200 D N 0.800 121.221 120.400 0.035 0.000 2.315 200 D HA -0.155 4.485 4.640 -0.000 0.000 0.211 200 D C 1.507 177.861 176.300 0.090 0.000 0.977 200 D CA 0.967 55.015 54.000 0.080 0.000 0.894 200 D CB 0.125 41.016 40.800 0.152 0.000 0.910 200 D HN 0.253 nan 8.370 nan 0.000 0.490 201 I N -0.002 120.631 120.570 0.105 0.000 4.032 201 I HA 0.052 4.222 4.170 -0.000 0.000 0.313 201 I C 1.512 177.635 176.117 0.011 0.000 1.272 201 I CA 0.173 61.545 61.300 0.119 0.000 1.307 201 I CB 0.495 38.685 38.000 0.317 0.000 1.155 201 I HN -0.144 nan 8.210 nan 0.000 0.431 202 I N -0.848 119.645 120.570 -0.128 0.000 4.082 202 I HA 0.292 4.462 4.170 -0.000 0.000 0.337 202 I C 0.215 176.260 176.117 -0.120 0.000 1.352 202 I CA 0.237 61.440 61.300 -0.163 0.000 1.097 202 I CB 0.070 37.878 38.000 -0.320 0.000 1.048 202 I HN 0.223 nan 8.210 nan 0.000 0.393 203 T N -2.369 112.132 114.554 -0.088 0.000 0.544 203 T HA -0.204 4.146 4.350 -0.000 0.000 0.774 203 T C 0.518 175.201 174.700 -0.027 0.000 0.992 203 T CA 0.531 62.601 62.100 -0.049 0.000 4.075 203 T CB -1.665 67.181 68.868 -0.037 0.000 2.302 203 T HN 0.404 nan 8.240 nan 0.000 0.398 204 T N 2.453 116.996 114.554 -0.017 0.000 2.759 204 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 204 T C 1.986 176.731 174.700 0.075 0.000 1.042 204 T CA 1.906 64.020 62.100 0.022 0.000 1.140 204 T CB -0.304 68.560 68.868 -0.007 0.000 0.864 204 T HN 0.830 nan 8.240 nan 0.000 0.455 205 K N 1.071 121.488 120.400 0.028 0.000 2.032 205 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 205 K C 2.348 178.951 176.600 0.005 0.000 1.048 205 K CA 1.545 57.842 56.287 0.017 0.000 0.927 205 K CB -0.114 32.383 32.500 -0.005 0.000 0.712 205 K HN 0.190 nan 8.250 nan 0.000 0.441 206 K N -0.453 119.935 120.400 -0.021 0.000 2.211 206 K HA -0.142 4.178 4.320 -0.000 0.000 0.203 206 K C 1.970 178.517 176.600 -0.089 0.000 1.050 206 K CA 0.987 57.223 56.287 -0.086 0.000 0.945 206 K CB -0.128 32.298 32.500 -0.124 0.000 0.732 206 K HN 0.148 nan 8.250 nan 0.000 0.451 207 F N 1.805 121.689 119.950 -0.110 0.000 2.084 207 F HA -0.110 4.417 4.527 -0.000 0.000 0.296 207 F C 1.861 177.684 175.800 0.038 0.000 1.111 207 F CA 1.569 59.572 58.000 0.005 0.000 1.224 207 F CB 0.097 39.130 39.000 0.055 0.000 0.991 207 F HN -0.119 nan 8.300 nan 0.000 0.471 208 K N 0.108 120.645 120.400 0.229 0.000 2.209 208 K HA -0.211 4.109 4.320 -0.000 0.000 0.204 208 K C 2.102 178.701 176.600 -0.002 0.000 1.048 208 K CA 1.316 57.687 56.287 0.140 0.000 0.940 208 K CB -0.135 32.445 32.500 0.133 0.000 0.729 208 K HN 0.261 nan 8.250 nan 0.000 0.451 209 K N 1.014 121.372 120.400 -0.069 0.000 2.021 209 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 209 K C 1.955 178.434 176.600 -0.203 0.000 1.047 209 K CA 1.405 57.626 56.287 -0.111 0.000 0.943 209 K CB 0.176 32.607 32.500 -0.115 0.000 0.725 209 K HN 0.096 nan 8.250 nan 0.000 0.439 210 V N -1.632 118.038 119.914 -0.406 0.000 3.235 210 V HA 0.138 4.258 4.120 -0.000 0.000 0.259 210 V C 0.618 176.205 176.094 -0.845 0.000 1.133 210 V CA 0.562 62.491 62.300 -0.617 0.000 1.128 210 V CB -0.399 30.849 31.823 -0.959 0.000 0.757 210 V HN 0.124 nan 8.190 nan 0.000 0.469 211 F N 3.527 123.170 119.950 -0.512 0.000 2.438 211 F HA 0.529 5.056 4.527 -0.000 0.000 0.315 211 F C -2.094 173.527 175.800 -0.298 0.000 1.258 211 F CA -2.393 55.173 58.000 -0.723 0.000 1.180 211 F CB 0.807 39.229 39.000 -0.963 0.000 1.412 211 F HN 0.106 nan 8.300 nan 0.000 0.544 212 P HA 0.013 nan 4.420 nan 0.000 0.270 212 P C -0.186 177.260 177.300 0.242 0.000 1.223 212 P CA -0.025 63.153 63.100 0.129 0.000 0.785 212 P CB 0.968 32.741 31.700 0.122 0.000 0.923 213 T N 2.709 117.377 114.554 0.189 0.000 2.749 213 T HA 0.315 4.665 4.350 -0.000 0.000 0.295 213 T C 0.537 175.332 174.700 0.158 0.000 0.936 213 T CA -0.253 61.957 62.100 0.184 0.000 1.060 213 T CB -0.135 68.813 68.868 0.133 0.000 0.904 213 T HN 0.177 nan 8.240 nan 0.000 0.500 214 L N 2.604 123.924 121.223 0.163 0.000 2.421 214 L HA 0.404 4.744 4.340 -0.000 0.000 0.263 214 L C 1.237 178.143 176.870 0.060 0.000 1.122 214 L CA -0.954 53.955 54.840 0.115 0.000 0.804 214 L CB 0.646 42.770 42.059 0.109 0.000 1.150 214 L HN 0.684 nan 8.230 nan 0.000 0.457 215 S N 0.770 116.492 115.700 0.036 0.000 2.562 215 S HA 0.118 4.588 4.470 -0.000 0.000 0.281 215 S C 1.074 175.666 174.600 -0.013 0.000 1.333 215 S CA -0.593 57.614 58.200 0.011 0.000 1.052 215 S CB 0.626 63.828 63.200 0.003 0.000 0.884 215 S HN 0.581 nan 8.310 nan 0.000 0.506 216 L N 2.841 124.051 121.223 -0.021 0.000 2.187 216 L HA -0.045 4.295 4.340 -0.000 0.000 0.213 216 L C 2.650 179.473 176.870 -0.078 0.000 1.100 216 L CA 1.438 56.251 54.840 -0.046 0.000 0.765 216 L CB -1.041 40.996 42.059 -0.037 0.000 0.904 216 L HN 1.001 nan 8.230 nan 0.000 0.437 217 G N -0.599 108.161 108.800 -0.067 0.000 2.464 217 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 217 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 217 G C 1.489 176.313 174.900 -0.126 0.000 1.138 217 G CA 0.107 45.153 45.100 -0.090 0.000 0.793 217 G HN 0.213 nan 8.290 nan 0.000 0.539 218 L N 0.368 121.536 121.223 -0.092 0.000 2.341 218 L HA 0.240 4.580 4.340 -0.000 0.000 0.214 218 L C 2.026 178.818 176.870 -0.131 0.000 1.115 218 L CA 1.531 56.314 54.840 -0.094 0.000 0.820 218 L CB 0.051 42.092 42.059 -0.030 0.000 0.944 218 L HN 0.246 nan 8.230 nan 0.000 0.452 219 D N -0.848 119.475 120.400 -0.128 0.000 2.224 219 D HA -0.225 4.414 4.640 -0.000 0.000 0.205 219 D C 2.230 178.367 176.300 -0.271 0.000 0.965 219 D CA 0.900 54.810 54.000 -0.150 0.000 0.852 219 D CB 0.083 40.820 40.800 -0.105 0.000 0.947 219 D HN 0.221 nan 8.370 nan 0.000 0.494 220 K N 0.264 120.460 120.400 -0.339 0.000 2.097 220 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 220 K C 1.797 177.768 176.600 -1.048 0.000 1.050 220 K CA 1.137 57.090 56.287 -0.556 0.000 0.938 220 K CB 0.077 32.316 32.500 -0.434 0.000 0.718 220 K HN 0.210 nan 8.250 nan 0.000 0.442 221 E N 0.043 119.726 120.200 -0.863 0.000 2.072 221 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 221 E C 2.005 178.131 176.600 -0.789 0.000 0.982 221 E CA 1.094 56.806 56.400 -1.147 0.000 0.803 221 E CB 0.108 29.327 29.700 -0.802 0.000 0.755 221 E HN 0.081 nan 8.360 nan 0.000 0.453 222 V N 1.348 121.043 119.914 -0.366 0.000 2.407 222 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 222 V C 2.401 178.414 176.094 -0.134 0.000 1.055 222 V CA 1.735 63.973 62.300 -0.103 0.000 1.049 222 V CB -0.467 31.349 31.823 -0.012 0.000 0.662 222 V HN 0.174 nan 8.190 nan 0.000 0.455 223 R N -1.034 119.303 120.500 -0.272 0.000 2.127 223 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 223 R C 2.269 178.543 176.300 -0.043 0.000 1.134 223 R CA 1.669 57.664 56.100 -0.175 0.000 0.975 223 R CB -0.367 29.775 30.300 -0.262 0.000 0.865 223 R HN 0.639 nan 8.270 nan 0.000 0.447 224 Y N -0.980 119.211 120.300 -0.181 0.000 2.384 224 Y HA -0.194 4.356 4.550 -0.000 0.000 0.289 224 Y C 2.097 178.024 175.900 0.045 0.000 1.152 224 Y CA 0.242 58.258 58.100 -0.140 0.000 1.258 224 Y CB 0.063 38.233 38.460 -0.483 0.000 0.979 224 Y HN 0.235 nan 8.280 nan 0.000 0.549 225 A N -1.380 121.566 122.820 0.210 0.000 2.275 225 A HA -0.005 4.315 4.320 -0.000 0.000 0.212 225 A C -0.132 177.513 177.584 0.101 0.000 1.201 225 A CA -0.199 51.938 52.037 0.167 0.000 0.843 225 A CB -0.584 18.502 19.000 0.143 0.000 0.873 225 A HN 0.401 nan 8.150 nan 0.000 0.492 226 Y N 1.183 121.493 120.300 0.016 0.000 2.316 226 Y HA 0.570 5.120 4.550 -0.000 0.000 0.331 226 Y C 0.338 176.267 175.900 0.048 0.000 1.083 226 Y CA -0.367 57.741 58.100 0.013 0.000 1.206 226 Y CB 0.364 38.831 38.460 0.012 0.000 1.195 226 Y HN 0.234 nan 8.280 nan 0.000 0.497 227 R N 2.925 123.083 120.500 -0.570 0.000 2.764 227 R HA 0.513 4.853 4.340 -0.000 0.000 0.270 227 R C -0.219 175.818 176.300 -0.438 0.000 1.014 227 R CA -0.731 55.161 56.100 -0.348 0.000 0.904 227 R CB 1.558 31.801 30.300 -0.095 0.000 1.236 227 R HN 0.866 nan 8.270 nan 0.000 0.466 228 G N -0.209 108.501 108.800 -0.150 0.000 2.504 228 G HA2 0.422 4.382 3.960 -0.000 0.000 0.257 228 G HA3 0.422 4.382 3.960 -0.000 0.000 0.257 228 G C 0.019 174.976 174.900 0.096 0.000 1.451 228 G CA -0.248 44.843 45.100 -0.016 0.000 1.059 228 G HN 0.556 nan 8.290 nan 0.000 0.550 229 G N -1.580 107.327 108.800 0.179 0.000 2.684 229 G HA2 0.362 4.322 3.960 -0.000 0.000 0.255 229 G HA3 0.362 4.322 3.960 -0.000 0.000 0.255 229 G C -1.029 174.034 174.900 0.272 0.000 1.219 229 G CA -0.446 44.785 45.100 0.218 0.000 0.901 229 G HN 0.392 nan 8.290 nan 0.000 0.548 230 F N 0.857 120.868 119.950 0.102 0.000 2.334 230 F HA 0.515 5.042 4.527 -0.000 0.000 0.367 230 F C 0.064 175.921 175.800 0.094 0.000 1.115 230 F CA -0.791 57.274 58.000 0.109 0.000 1.116 230 F CB 1.192 40.180 39.000 -0.021 0.000 1.230 230 F HN 0.216 nan 8.300 nan 0.000 0.484 231 T N 6.191 120.576 114.554 -0.281 0.000 2.842 231 T HA 0.259 4.609 4.350 -0.000 0.000 0.308 231 T C -1.687 172.810 174.700 -0.338 0.000 1.041 231 T CA -0.303 61.609 62.100 -0.313 0.000 0.964 231 T CB 0.226 69.067 68.868 -0.045 0.000 0.972 231 T HN 0.632 nan 8.240 nan 0.000 0.460 232 W N 5.113 125.917 121.300 -0.827 0.000 2.998 232 W HA 0.687 5.347 4.660 -0.000 0.000 0.335 232 W C -2.435 173.935 176.519 -0.249 0.000 1.110 232 W CA -1.231 55.798 57.345 -0.526 0.000 1.230 232 W CB 1.125 30.066 29.460 -0.865 0.000 1.405 232 W HN 0.448 nan 8.180 nan 0.000 0.493 233 L N 6.773 127.541 121.223 -0.758 0.000 2.296 233 L HA 0.443 4.783 4.340 -0.000 0.000 0.286 233 L C -0.291 175.801 176.870 -1.298 0.000 1.023 233 L CA -0.493 53.918 54.840 -0.715 0.000 0.812 233 L CB 1.057 43.011 42.059 -0.174 0.000 1.223 233 L HN 0.526 nan 8.230 nan 0.000 0.421 234 N N 3.367 121.310 118.700 -1.262 0.000 2.427 234 N HA -0.046 4.694 4.740 -0.000 0.000 0.269 234 N C 0.485 175.864 175.510 -0.219 0.000 1.235 234 N CA 0.202 52.769 53.050 -0.805 0.000 0.934 234 N CB 0.589 38.890 38.487 -0.311 0.000 1.121 234 N HN 0.608 nan 8.380 nan 0.000 0.480 235 D N 2.916 123.252 120.400 -0.107 0.000 2.228 235 D HA -0.224 4.416 4.640 -0.000 0.000 0.203 235 D C 1.598 177.880 176.300 -0.030 0.000 0.988 235 D CA 0.853 54.837 54.000 -0.026 0.000 0.864 235 D CB 0.136 40.958 40.800 0.037 0.000 0.928 235 D HN 0.648 nan 8.370 nan 0.000 0.469 236 R N -0.032 120.440 120.500 -0.047 0.000 2.103 236 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 236 R C 1.424 177.510 176.300 -0.358 0.000 1.142 236 R CA 1.276 57.241 56.100 -0.224 0.000 0.960 236 R CB -0.232 29.877 30.300 -0.318 0.000 0.858 236 R HN 0.155 nan 8.270 nan 0.000 0.439 237 F N 0.607 120.492 119.950 -0.108 0.000 2.693 237 F HA 0.271 4.798 4.527 -0.000 0.000 0.303 237 F C 0.511 176.283 175.800 -0.048 0.000 1.097 237 F CA -0.275 57.678 58.000 -0.079 0.000 1.330 237 F CB 0.087 39.005 39.000 -0.136 0.000 1.067 237 F HN -0.169 nan 8.300 nan 0.000 0.565 238 K N 1.953 122.398 120.400 0.074 0.000 2.472 238 K HA -0.060 4.260 4.320 -0.000 0.000 0.280 238 K C 0.486 177.118 176.600 0.054 0.000 1.028 238 K CA 0.447 56.764 56.287 0.051 0.000 1.045 238 K CB -0.023 32.480 32.500 0.006 0.000 0.902 238 K HN 0.350 nan 8.250 nan 0.000 0.478 239 E N 1.588 121.827 120.200 0.065 0.000 2.586 239 E HA -0.273 4.077 4.350 -0.000 0.000 0.259 239 E C -1.102 175.541 176.600 0.071 0.000 1.107 239 E CA 0.862 57.286 56.400 0.041 0.000 0.754 239 E CB -0.764 28.933 29.700 -0.005 0.000 1.335 239 E HN 0.531 nan 8.360 nan 0.000 0.411 240 K N 0.916 121.391 120.400 0.125 0.000 2.345 240 K HA 0.309 4.629 4.320 -0.000 0.000 0.255 240 K C -0.238 176.481 176.600 0.197 0.000 0.934 240 K CA -0.630 55.737 56.287 0.133 0.000 0.801 240 K CB 1.944 34.505 32.500 0.101 0.000 1.137 240 K HN 0.109 nan 8.250 nan 0.000 0.424 241 E N 5.010 125.323 120.200 0.188 0.000 2.344 241 E HA 0.173 4.523 4.350 -0.000 0.000 0.270 241 E C -0.538 176.194 176.600 0.220 0.000 1.021 241 E CA -0.352 56.192 56.400 0.240 0.000 0.887 241 E CB 0.501 30.339 29.700 0.229 0.000 0.997 241 E HN 0.526 nan 8.360 nan 0.000 0.429 242 I N 0.841 121.568 120.570 0.261 0.000 3.108 242 I HA 0.693 4.863 4.170 -0.000 0.000 0.312 242 I C 0.518 176.787 176.117 0.254 0.000 1.095 242 I CA -1.106 60.355 61.300 0.269 0.000 1.000 242 I CB 1.771 39.995 38.000 0.373 0.000 1.229 242 I HN 0.573 nan 8.210 nan 0.000 0.454 243 G N 1.676 110.618 108.800 0.236 0.000 3.229 243 G HA2 0.257 4.217 3.960 -0.000 0.000 0.165 243 G HA3 0.257 4.217 3.960 -0.000 0.000 0.165 243 G C -0.233 174.844 174.900 0.296 0.000 1.753 243 G CA -0.500 44.725 45.100 0.208 0.000 1.054 243 G HN 0.773 nan 8.290 nan 0.000 0.544 244 E N 0.121 120.421 120.200 0.168 0.000 2.392 244 E HA 0.453 4.803 4.350 -0.000 0.000 0.264 244 E C 0.094 176.604 176.600 -0.150 0.000 1.024 244 E CA 0.244 56.672 56.400 0.047 0.000 0.903 244 E CB 1.084 30.804 29.700 0.033 0.000 0.963 244 E HN 0.509 nan 8.360 nan 0.000 0.432 245 G N 1.575 109.882 108.800 -0.822 0.000 2.687 245 G HA2 0.630 4.590 3.960 -0.000 0.000 0.291 245 G HA3 0.630 4.590 3.960 -0.000 0.000 0.291 245 G C -1.083 173.134 174.900 -1.138 0.000 1.420 245 G CA -0.854 43.626 45.100 -1.033 0.000 0.796 245 G HN 0.462 nan 8.290 nan 0.000 0.485 246 M N -0.963 118.295 119.600 -0.571 0.000 2.520 246 M HA 0.808 5.288 4.480 -0.000 0.000 0.283 246 M C -1.803 174.463 176.300 -0.056 0.000 1.237 246 M CA -0.992 54.147 55.300 -0.270 0.000 0.885 246 M CB 2.156 34.652 32.600 -0.173 0.000 1.727 246 M HN 0.359 nan 8.290 nan 0.000 0.468 247 V N 1.891 121.766 119.914 -0.066 0.000 2.680 247 V HA 0.702 4.822 4.120 -0.000 0.000 0.309 247 V C -1.399 174.670 176.094 -0.042 0.000 1.052 247 V CA -0.368 61.972 62.300 0.068 0.000 0.908 247 V CB 2.173 33.990 31.823 -0.011 0.000 1.001 247 V HN 0.766 nan 8.190 nan 0.000 0.431 248 F N 1.408 121.539 119.950 0.302 0.000 2.540 248 F HA 0.668 5.195 4.527 -0.000 0.000 0.317 248 F C -0.251 175.857 175.800 0.515 0.000 1.104 248 F CA -0.711 57.517 58.000 0.380 0.000 0.913 248 F CB 2.013 41.202 39.000 0.315 0.000 1.170 248 F HN 0.377 nan 8.300 nan 0.000 0.450 249 D N 1.262 122.020 120.400 0.596 0.000 2.575 249 D HA 0.522 5.162 4.640 -0.000 0.000 0.236 249 D C -0.774 175.640 176.300 0.189 0.000 1.075 249 D CA -0.344 53.886 54.000 0.383 0.000 0.860 249 D CB 2.660 43.597 40.800 0.230 0.000 1.475 249 D HN 0.097 nan 8.370 nan 0.000 0.474 250 V N 2.221 122.021 119.914 -0.191 0.000 2.732 250 V HA 0.165 4.285 4.120 -0.000 0.000 0.297 250 V C 0.419 176.409 176.094 -0.173 0.000 1.060 250 V CA -0.648 61.368 62.300 -0.474 0.000 1.038 250 V CB 0.764 32.107 31.823 -0.800 0.000 1.003 250 V HN 0.399 nan 8.190 nan 0.000 0.481 251 N N 2.888 121.517 118.700 -0.118 0.000 2.415 251 N HA 0.136 4.876 4.740 -0.000 0.000 0.250 251 N C 0.144 175.620 175.510 -0.057 0.000 1.127 251 N CA 0.142 53.167 53.050 -0.041 0.000 0.945 251 N CB 0.863 39.344 38.487 -0.009 0.000 1.196 251 N HN 0.782 nan 8.380 nan 0.000 0.499 252 S N 0.821 116.502 115.700 -0.032 0.000 3.727 252 S HA -0.166 4.304 4.470 -0.000 0.000 0.444 252 S C 1.195 175.759 174.600 -0.060 0.000 0.867 252 S CA -0.006 58.190 58.200 -0.007 0.000 1.324 252 S CB -1.219 61.990 63.200 0.014 0.000 0.890 252 S HN 0.613 nan 8.310 nan 0.000 0.599 253 L N 1.917 123.060 121.223 -0.133 0.000 1.957 253 L HA -0.219 4.121 4.340 -0.000 0.000 0.228 253 L C 1.877 178.562 176.870 -0.308 0.000 1.086 253 L CA 2.459 57.122 54.840 -0.295 0.000 0.796 253 L CB -0.688 41.107 42.059 -0.441 0.000 0.900 253 L HN 0.662 nan 8.230 nan 0.000 0.439 254 Y N -0.451 119.778 120.300 -0.118 0.000 2.097 254 Y HA -0.172 4.378 4.550 -0.000 0.000 0.282 254 Y C -0.152 175.689 175.900 -0.097 0.000 1.152 254 Y CA 1.983 59.978 58.100 -0.176 0.000 1.136 254 Y CB -2.104 36.155 38.460 -0.336 0.000 0.975 254 Y HN 0.323 nan 8.280 nan 0.000 0.498 255 P HA -0.189 nan 4.420 nan 0.000 0.218 255 P C 1.293 178.645 177.300 0.087 0.000 1.148 255 P CA 2.145 65.307 63.100 0.103 0.000 0.822 255 P CB -0.118 31.663 31.700 0.135 0.000 0.784 256 A N -0.287 122.551 122.820 0.031 0.000 1.877 256 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 256 A C 2.196 179.799 177.584 0.032 0.000 1.186 256 A CA 1.469 53.522 52.037 0.026 0.000 0.620 256 A CB -1.221 17.755 19.000 -0.041 0.000 0.822 256 A HN 0.099 nan 8.150 nan 0.000 0.443 257 Q N -0.459 119.322 119.800 -0.031 0.000 2.124 257 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 257 Q C 2.061 178.031 176.000 -0.050 0.000 0.977 257 Q CA 1.628 57.395 55.803 -0.059 0.000 0.850 257 Q CB -0.598 28.131 28.738 -0.016 0.000 0.901 257 Q HN 0.781 nan 8.270 nan 0.000 0.429 258 M N -0.990 118.576 119.600 -0.056 0.000 2.374 258 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 258 M C 1.744 178.094 176.300 0.082 0.000 1.067 258 M CA 1.086 56.282 55.300 -0.173 0.000 1.103 258 M CB -0.221 32.041 32.600 -0.563 0.000 1.402 258 M HN 0.114 nan 8.290 nan 0.000 0.444 259 Y N 0.113 120.431 120.300 0.031 0.000 2.314 259 Y HA -0.129 4.421 4.550 -0.000 0.000 0.294 259 Y C 2.124 178.069 175.900 0.074 0.000 1.119 259 Y CA 1.611 59.774 58.100 0.106 0.000 1.179 259 Y CB 0.398 38.910 38.460 0.087 0.000 1.025 259 Y HN 0.220 nan 8.280 nan 0.000 0.541 260 S N -1.735 114.034 115.700 0.115 0.000 2.679 260 S HA 0.332 4.802 4.470 -0.000 0.000 0.258 260 S C 0.262 174.788 174.600 -0.124 0.000 1.068 260 S CA -0.630 57.581 58.200 0.018 0.000 1.115 260 S CB 0.258 63.521 63.200 0.106 0.000 1.078 260 S HN -0.031 nan 8.310 nan 0.000 0.603 261 R N 1.416 121.766 120.500 -0.250 0.000 2.679 261 R HA 0.324 4.664 4.340 -0.000 0.000 0.269 261 R C -0.405 175.723 176.300 -0.287 0.000 1.076 261 R CA -0.734 55.021 56.100 -0.575 0.000 1.160 261 R CB 0.117 29.753 30.300 -1.106 0.000 1.054 261 R HN 0.281 nan 8.270 nan 0.000 0.507 262 L N 3.138 124.223 121.223 -0.231 0.000 2.385 262 L HA 0.232 4.572 4.340 -0.000 0.000 0.281 262 L C -0.697 176.277 176.870 0.173 0.000 1.106 262 L CA 0.544 55.412 54.840 0.046 0.000 0.856 262 L CB -0.087 42.059 42.059 0.145 0.000 1.186 262 L HN 0.358 nan 8.230 nan 0.000 0.453 263 L N 7.376 128.685 121.223 0.143 0.000 2.333 263 L HA 0.663 5.003 4.340 -0.000 0.000 0.269 263 L C -2.149 174.771 176.870 0.084 0.000 1.010 263 L CA -1.976 52.958 54.840 0.156 0.000 0.818 263 L CB 2.114 44.326 42.059 0.255 0.000 1.306 263 L HN 0.486 nan 8.230 nan 0.000 0.430 264 P HA 0.216 nan 4.420 nan 0.000 0.274 264 P C -1.767 175.716 177.300 0.305 0.000 1.237 264 P CA 0.055 63.110 63.100 -0.076 0.000 0.793 264 P CB 0.957 32.341 31.700 -0.526 0.000 0.977 265 Y N -2.840 117.561 120.300 0.169 0.000 2.662 265 Y HA 0.575 5.125 4.550 -0.000 0.000 0.334 265 Y C -0.219 175.736 175.900 0.091 0.000 1.185 265 Y CA -0.488 57.611 58.100 -0.002 0.000 1.074 265 Y CB 0.375 38.655 38.460 -0.300 0.000 1.330 265 Y HN 0.956 nan 8.280 nan 0.000 0.458 266 G N 1.257 110.113 108.800 0.092 0.000 2.796 266 G HA2 0.008 3.968 3.960 -0.000 0.000 0.571 266 G HA3 0.008 3.968 3.960 -0.000 0.000 0.571 266 G C -1.063 174.015 174.900 0.298 0.000 1.370 266 G CA -0.234 44.941 45.100 0.124 0.000 0.856 266 G HN 1.062 nan 8.290 nan 0.000 0.538 267 E N 0.836 121.156 120.200 0.200 0.000 2.344 267 E HA 0.534 4.884 4.350 -0.000 0.000 0.270 267 E C -1.797 174.887 176.600 0.139 0.000 1.021 267 E CA -0.909 55.604 56.400 0.188 0.000 0.887 267 E CB 0.585 30.355 29.700 0.117 0.000 0.997 267 E HN 0.396 nan 8.360 nan 0.000 0.429 268 P HA 0.245 nan 4.420 nan 0.000 0.278 268 P C -0.704 176.485 177.300 -0.185 0.000 1.238 268 P CA -0.121 62.799 63.100 -0.301 0.000 0.794 268 P CB 0.675 32.057 31.700 -0.531 0.000 0.955 269 I N 1.857 122.279 120.570 -0.246 0.000 2.354 269 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 269 I C -0.109 175.934 176.117 -0.123 0.000 0.989 269 I CA -1.036 60.136 61.300 -0.213 0.000 1.188 269 I CB 1.637 39.382 38.000 -0.426 0.000 1.342 269 I HN -0.011 nan 8.210 nan 0.000 0.457 270 V N 7.253 127.117 119.914 -0.083 0.000 2.686 270 V HA 0.276 4.396 4.120 -0.000 0.000 0.295 270 V C -0.274 175.836 176.094 0.027 0.000 1.055 270 V CA -0.032 62.224 62.300 -0.073 0.000 1.050 270 V CB 0.917 32.700 31.823 -0.068 0.000 0.984 270 V HN 0.563 nan 8.190 nan 0.000 0.482 271 F N 1.612 121.557 119.950 -0.008 0.000 2.613 271 F HA 0.829 5.356 4.527 -0.000 0.000 0.310 271 F C -0.647 175.170 175.800 0.027 0.000 1.085 271 F CA -1.152 56.840 58.000 -0.014 0.000 0.945 271 F CB 1.487 40.474 39.000 -0.023 0.000 1.298 271 F HN 0.295 nan 8.300 nan 0.000 0.455 272 E N 1.147 121.500 120.200 0.255 0.000 2.207 272 E HA 0.604 4.954 4.350 -0.000 0.000 0.270 272 E C 0.515 177.275 176.600 0.266 0.000 0.927 272 E CA 0.187 56.682 56.400 0.158 0.000 0.799 272 E CB 1.462 31.215 29.700 0.087 0.000 1.172 272 E HN 1.142 nan 8.360 nan 0.000 0.404 273 G N 2.810 111.735 108.800 0.208 0.000 2.509 273 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.259 273 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.259 273 G C -0.172 174.932 174.900 0.340 0.000 1.169 273 G CA 0.281 45.513 45.100 0.220 0.000 0.953 273 G HN 0.512 nan 8.290 nan 0.000 0.563 274 K N 0.073 120.572 120.400 0.166 0.000 2.172 274 K HA 0.520 4.840 4.320 -0.000 0.000 0.276 274 K C 0.188 176.684 176.600 -0.173 0.000 1.013 274 K CA -0.732 55.525 56.287 -0.051 0.000 0.913 274 K CB 0.687 32.916 32.500 -0.452 0.000 1.055 274 K HN 0.673 nan 8.250 nan 0.000 0.461 275 Y N 3.443 123.476 120.300 -0.444 0.000 2.702 275 Y HA 0.136 4.686 4.550 -0.000 0.000 0.336 275 Y C -0.948 174.579 175.900 -0.622 0.000 1.235 275 Y CA 0.195 57.657 58.100 -1.065 0.000 1.492 275 Y CB 0.642 38.362 38.460 -1.234 0.000 1.308 275 Y HN 0.210 nan 8.280 nan 0.000 0.589 276 V N 7.563 126.629 119.914 -1.414 0.000 2.487 276 V HA 0.046 4.166 4.120 -0.000 0.000 0.298 276 V C -0.496 174.898 176.094 -1.166 0.000 1.028 276 V CA -1.495 60.255 62.300 -0.917 0.000 0.860 276 V CB 1.360 32.866 31.823 -0.528 0.000 0.991 276 V HN 0.981 nan 8.190 nan 0.000 0.427 277 W N 5.153 126.015 121.300 -0.730 0.000 2.551 277 W HA -0.053 4.607 4.660 -0.000 0.000 0.336 277 W C -0.667 175.674 176.519 -0.297 0.000 1.158 277 W CA 0.848 57.975 57.345 -0.362 0.000 1.258 277 W CB 0.441 29.826 29.460 -0.124 0.000 1.157 277 W HN 0.702 nan 8.180 nan 0.000 0.562 278 D N 5.322 125.034 120.400 -1.145 0.000 2.386 278 D HA 0.026 4.666 4.640 -0.000 0.000 0.247 278 D C 0.862 176.556 176.300 -1.010 0.000 1.336 278 D CA -0.284 53.230 54.000 -0.811 0.000 0.976 278 D CB 0.879 41.456 40.800 -0.371 0.000 1.257 278 D HN 0.635 nan 8.370 nan 0.000 0.570 279 E N 2.133 121.794 120.200 -0.899 0.000 2.284 279 E HA -0.238 4.112 4.350 -0.000 0.000 0.200 279 E C 0.703 177.149 176.600 -0.258 0.000 1.008 279 E CA 1.066 57.198 56.400 -0.446 0.000 0.829 279 E CB 0.422 30.112 29.700 -0.017 0.000 0.744 279 E HN 0.415 nan 8.360 nan 0.000 0.491 280 D N -1.068 119.211 120.400 -0.202 0.000 2.183 280 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 280 D C -0.335 175.794 176.300 -0.286 0.000 0.962 280 D CA 0.751 54.666 54.000 -0.141 0.000 0.849 280 D CB 0.340 41.161 40.800 0.035 0.000 0.978 280 D HN 0.155 nan 8.370 nan 0.000 0.488 281 Y N 0.224 120.400 120.300 -0.207 0.000 2.748 281 Y HA 0.267 4.817 4.550 -0.000 0.000 0.359 281 Y C -1.684 174.156 175.900 -0.101 0.000 1.030 281 Y CA -1.959 56.074 58.100 -0.112 0.000 1.169 281 Y CB 1.820 40.252 38.460 -0.046 0.000 1.127 281 Y HN -0.043 nan 8.280 nan 0.000 0.644 282 P HA -0.054 nan 4.420 nan 0.000 0.229 282 P C -0.019 177.384 177.300 0.172 0.000 1.160 282 P CA 1.061 64.159 63.100 -0.004 0.000 0.777 282 P CB 1.173 32.915 31.700 0.071 0.000 0.814 283 L N 0.747 122.047 121.223 0.128 0.000 2.330 283 L HA 0.515 4.855 4.340 -0.000 0.000 0.271 283 L C 0.508 177.561 176.870 0.305 0.000 1.013 283 L CA -0.929 53.990 54.840 0.132 0.000 0.816 283 L CB 1.527 43.449 42.059 -0.229 0.000 1.287 283 L HN 0.149 nan 8.230 nan 0.000 0.435 284 H N 1.147 120.367 119.070 0.249 0.000 3.003 284 H HA 0.494 5.050 4.556 -0.000 0.000 0.327 284 H C -1.848 173.784 175.328 0.506 0.000 1.353 284 H CA -0.916 55.355 56.048 0.372 0.000 1.142 284 H CB 1.625 31.324 29.762 -0.105 0.000 1.864 284 H HN 0.459 nan 8.280 nan 0.000 0.529 285 I N 2.057 122.962 120.570 0.559 0.000 2.389 285 I HA 0.159 4.329 4.170 -0.000 0.000 0.288 285 I C -0.378 176.011 176.117 0.453 0.000 0.999 285 I CA -0.510 61.029 61.300 0.398 0.000 1.129 285 I CB 1.893 40.204 38.000 0.518 0.000 1.288 285 I HN 0.464 nan 8.210 nan 0.000 0.444 286 Q N 5.118 125.116 119.800 0.330 0.000 2.282 286 Q HA 0.310 4.650 4.340 -0.000 0.000 0.260 286 Q C -0.954 175.087 176.000 0.068 0.000 0.964 286 Q CA -0.564 55.454 55.803 0.359 0.000 0.880 286 Q CB 1.180 30.202 28.738 0.474 0.000 1.286 286 Q HN 0.534 nan 8.270 nan 0.000 0.445 287 H N 4.586 123.456 119.070 -0.335 0.000 2.552 287 H HA 0.554 5.110 4.556 -0.000 0.000 0.311 287 H C -0.848 174.217 175.328 -0.439 0.000 1.071 287 H CA -0.522 54.997 56.048 -0.881 0.000 1.307 287 H CB 0.155 29.034 29.762 -1.472 0.000 1.416 287 H HN 0.658 nan 8.280 nan 0.000 0.464 288 I N 1.532 121.724 120.570 -0.630 0.000 3.191 288 I HA 0.661 4.831 4.170 -0.000 0.000 0.313 288 I C -1.205 174.614 176.117 -0.496 0.000 1.193 288 I CA -1.306 59.669 61.300 -0.541 0.000 0.968 288 I CB 2.671 40.429 38.000 -0.403 0.000 1.262 288 I HN 0.408 nan 8.210 nan 0.000 0.456 289 R N 2.056 122.323 120.500 -0.389 0.000 2.515 289 R HA 0.695 5.035 4.340 -0.000 0.000 0.291 289 R C -1.259 174.921 176.300 -0.200 0.000 1.046 289 R CA -0.483 55.467 56.100 -0.250 0.000 0.914 289 R CB 1.988 32.155 30.300 -0.222 0.000 1.191 289 R HN 1.078 nan 8.270 nan 0.000 0.435 290 C N -0.638 118.585 119.300 -0.129 0.000 3.316 290 C HA 0.631 5.091 4.460 -0.000 0.000 0.360 290 C C -0.999 173.970 174.990 -0.035 0.000 1.560 290 C CA -0.893 58.071 59.018 -0.090 0.000 1.229 290 C CB 1.886 29.556 27.740 -0.118 0.000 1.823 290 C HN 0.799 nan 8.230 nan 0.000 0.440 291 E N -0.063 120.122 120.200 -0.025 0.000 2.256 291 E HA 0.803 5.153 4.350 -0.000 0.000 0.267 291 E C -1.498 175.046 176.600 -0.093 0.000 0.892 291 E CA -0.266 56.077 56.400 -0.095 0.000 0.775 291 E CB 2.310 31.998 29.700 -0.019 0.000 1.207 291 E HN 0.652 nan 8.360 nan 0.000 0.420 292 F N -0.837 118.984 119.950 -0.215 0.000 2.631 292 F HA 0.625 5.152 4.527 -0.000 0.000 0.308 292 F C -0.945 174.777 175.800 -0.131 0.000 1.097 292 F CA -0.987 56.836 58.000 -0.295 0.000 0.952 292 F CB 1.508 40.275 39.000 -0.388 0.000 1.307 292 F HN 0.082 nan 8.300 nan 0.000 0.450 293 E N 2.369 122.654 120.200 0.141 0.000 2.256 293 E HA 0.334 4.684 4.350 -0.000 0.000 0.268 293 E C -1.586 175.194 176.600 0.301 0.000 0.877 293 E CA -0.917 55.604 56.400 0.202 0.000 0.757 293 E CB 2.934 32.692 29.700 0.096 0.000 1.183 293 E HN 0.836 nan 8.360 nan 0.000 0.418 294 L N 3.032 124.406 121.223 0.251 0.000 2.455 294 L HA 0.128 4.468 4.340 -0.000 0.000 0.272 294 L C 0.182 176.973 176.870 -0.133 0.000 1.174 294 L CA 0.381 55.125 54.840 -0.160 0.000 0.869 294 L CB 0.178 42.146 42.059 -0.151 0.000 1.130 294 L HN 0.298 nan 8.230 nan 0.000 0.474 295 K N 3.650 123.890 120.400 -0.267 0.000 2.276 295 K HA 0.118 4.438 4.320 -0.000 0.000 0.259 295 K C -0.239 176.321 176.600 -0.066 0.000 1.001 295 K CA -0.577 55.590 56.287 -0.201 0.000 0.927 295 K CB 0.328 32.548 32.500 -0.467 0.000 0.969 295 K HN 0.507 nan 8.250 nan 0.000 0.490 296 E N 0.824 121.021 120.200 -0.006 0.000 2.265 296 E HA 0.056 4.406 4.350 -0.000 0.000 0.272 296 E C 0.736 177.320 176.600 -0.027 0.000 1.067 296 E CA 0.409 56.815 56.400 0.010 0.000 0.900 296 E CB 0.571 30.281 29.700 0.016 0.000 1.017 296 E HN 0.859 nan 8.360 nan 0.000 0.431 297 G N 3.060 111.763 108.800 -0.162 0.000 2.142 297 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.225 297 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.225 297 G C -0.576 173.518 174.900 -1.343 0.000 1.015 297 G CA -0.241 44.448 45.100 -0.684 0.000 0.716 297 G HN 0.396 nan 8.290 nan 0.000 0.508 298 Y N -0.936 118.874 120.300 -0.817 0.000 2.545 298 Y HA 0.684 5.234 4.550 -0.000 0.000 0.348 298 Y C 0.867 176.522 175.900 -0.409 0.000 1.002 298 Y CA -1.223 56.422 58.100 -0.758 0.000 1.039 298 Y CB 1.325 39.336 38.460 -0.748 0.000 1.271 298 Y HN 0.137 nan 8.280 nan 0.000 0.467 299 I N 4.546 125.002 120.570 -0.190 0.000 2.519 299 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 299 I C -2.295 173.678 176.117 -0.240 0.000 1.047 299 I CA -1.865 59.257 61.300 -0.297 0.000 1.381 299 I CB 0.926 38.637 38.000 -0.482 0.000 1.417 299 I HN 0.287 nan 8.210 nan 0.000 0.540 300 P HA 0.088 nan 4.420 nan 0.000 0.272 300 P C 0.276 177.460 177.300 -0.194 0.000 1.223 300 P CA -0.046 62.972 63.100 -0.137 0.000 0.784 300 P CB 0.746 32.507 31.700 0.101 0.000 0.923 301 T N -1.928 112.658 114.554 0.054 0.000 2.993 301 T HA 0.287 4.637 4.350 -0.000 0.000 0.260 301 T C 0.553 175.369 174.700 0.194 0.000 0.939 301 T CA 0.034 62.064 62.100 -0.117 0.000 0.886 301 T CB -0.289 68.383 68.868 -0.326 0.000 1.209 301 T HN 0.110 nan 8.240 nan 0.000 0.518 302 I N 2.098 122.813 120.570 0.242 0.000 2.440 302 I HA 0.505 4.675 4.170 -0.000 0.000 0.294 302 I C -0.245 176.041 176.117 0.282 0.000 0.995 302 I CA -0.635 60.710 61.300 0.076 0.000 1.306 302 I CB 1.513 39.242 38.000 -0.452 0.000 1.407 302 I HN 0.259 nan 8.210 nan 0.000 0.501 303 Q N 6.890 126.780 119.800 0.151 0.000 2.444 303 Q HA 0.415 4.755 4.340 -0.000 0.000 0.239 303 Q C -1.964 174.094 176.000 0.096 0.000 0.853 303 Q CA -0.420 55.416 55.803 0.054 0.000 0.856 303 Q CB 1.435 29.962 28.738 -0.351 0.000 1.413 303 Q HN 0.637 nan 8.270 nan 0.000 0.437 304 I N 3.417 124.125 120.570 0.230 0.000 2.353 304 I HA 0.372 4.542 4.170 -0.000 0.000 0.293 304 I C -0.194 175.992 176.117 0.116 0.000 0.992 304 I CA -0.617 60.827 61.300 0.240 0.000 1.268 304 I CB 1.412 39.710 38.000 0.496 0.000 1.387 304 I HN 0.369 nan 8.210 nan 0.000 0.478 305 K N 6.830 127.257 120.400 0.044 0.000 2.240 305 K HA 0.591 4.911 4.320 -0.000 0.000 0.271 305 K C -0.828 175.738 176.600 -0.057 0.000 1.018 305 K CA -0.748 55.534 56.287 -0.008 0.000 0.874 305 K CB 1.061 33.572 32.500 0.019 0.000 1.098 305 K HN 0.494 nan 8.250 nan 0.000 0.458 306 R N 0.933 121.361 120.500 -0.119 0.000 2.239 306 R HA -0.121 4.219 4.340 -0.000 0.000 0.360 306 R C -1.032 175.117 176.300 -0.252 0.000 1.049 306 R CA 0.377 56.391 56.100 -0.143 0.000 0.712 306 R CB -2.054 28.202 30.300 -0.074 0.000 2.257 306 R HN 1.060 nan 8.270 nan 0.000 0.472 307 S N -0.446 115.015 115.700 -0.398 0.000 2.654 307 S HA 0.452 4.922 4.470 -0.000 0.000 0.267 307 S C -0.877 173.370 174.600 -0.589 0.000 1.151 307 S CA -1.318 56.521 58.200 -0.601 0.000 0.873 307 S CB 1.222 63.681 63.200 -1.236 0.000 1.181 307 S HN 0.353 nan 8.310 nan 0.000 0.489 308 R N 0.930 121.084 120.500 -0.575 0.000 3.534 308 R HA 0.585 4.925 4.340 -0.000 0.000 0.312 308 R C -1.236 174.946 176.300 -0.196 0.000 1.419 308 R CA -0.922 55.011 56.100 -0.280 0.000 1.262 308 R CB -1.186 29.055 30.300 -0.098 0.000 1.437 308 R HN 0.516 nan 8.270 nan 0.000 0.627 309 F N -1.742 118.087 119.950 -0.203 0.000 2.670 309 F HA 0.272 4.799 4.527 -0.000 0.000 0.332 309 F C -0.910 174.643 175.800 -0.412 0.000 1.179 309 F CA -2.416 55.300 58.000 -0.473 0.000 1.076 309 F CB -0.289 38.440 39.000 -0.453 0.000 1.322 309 F HN 0.053 nan 8.300 nan 0.000 0.515 310 Y N 2.170 122.594 120.300 0.207 0.000 2.792 310 Y HA -0.037 4.513 4.550 -0.000 0.000 0.395 310 Y C 0.916 176.891 175.900 0.125 0.000 1.183 310 Y CA 0.191 58.371 58.100 0.133 0.000 1.600 310 Y CB -0.345 38.197 38.460 0.138 0.000 1.074 310 Y HN 0.859 nan 8.280 nan 0.000 0.521 311 K N 2.727 123.214 120.400 0.145 0.000 2.786 311 K HA 0.383 4.703 4.320 -0.000 0.000 0.224 311 K C 2.276 178.900 176.600 0.040 0.000 1.089 311 K CA -0.032 56.301 56.287 0.077 0.000 1.162 311 K CB -0.944 31.558 32.500 0.003 0.000 1.585 311 K HN 0.541 nan 8.250 nan 0.000 0.466 312 G N 1.452 110.270 108.800 0.030 0.000 3.062 312 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.235 312 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.235 312 G C 1.173 176.083 174.900 0.017 0.000 1.083 312 G CA 2.206 47.322 45.100 0.026 0.000 0.728 312 G HN 0.466 nan 8.290 nan 0.000 0.669 313 N N -0.282 118.438 118.700 0.034 0.000 2.804 313 N HA 0.122 4.862 4.740 -0.000 0.000 0.233 313 N C 0.626 176.137 175.510 0.002 0.000 1.020 313 N CA 0.122 53.194 53.050 0.037 0.000 1.164 313 N CB -0.234 38.299 38.487 0.076 0.000 1.571 313 N HN 0.227 nan 8.380 nan 0.000 0.551 314 E N 0.294 120.545 120.200 0.085 0.000 2.374 314 E HA 0.223 4.573 4.350 -0.000 0.000 0.260 314 E C -1.084 175.597 176.600 0.134 0.000 1.101 314 E CA -0.040 56.462 56.400 0.171 0.000 0.907 314 E CB 0.324 30.115 29.700 0.152 0.000 1.014 314 E HN 0.090 nan 8.360 nan 0.000 0.427 315 Y N 1.334 121.837 120.300 0.340 0.000 2.361 315 Y HA 0.328 4.878 4.550 -0.000 0.000 0.332 315 Y C -0.048 176.090 175.900 0.397 0.000 1.101 315 Y CA -0.751 57.554 58.100 0.342 0.000 1.137 315 Y CB 0.766 39.407 38.460 0.301 0.000 1.207 315 Y HN 0.272 nan 8.280 nan 0.000 0.463 316 L N 3.393 124.941 121.223 0.541 0.000 2.380 316 L HA 0.280 4.620 4.340 -0.000 0.000 0.273 316 L C 0.988 178.216 176.870 0.598 0.000 1.138 316 L CA -0.219 54.954 54.840 0.556 0.000 0.832 316 L CB 0.687 43.015 42.059 0.448 0.000 1.124 316 L HN 0.701 nan 8.230 nan 0.000 0.454 317 K N 0.920 121.612 120.400 0.487 0.000 2.262 317 K HA 0.078 4.398 4.320 -0.000 0.000 0.200 317 K C 0.397 177.256 176.600 0.431 0.000 1.049 317 K CA 0.492 57.029 56.287 0.416 0.000 0.979 317 K CB 0.386 33.047 32.500 0.269 0.000 0.773 317 K HN 0.792 nan 8.250 nan 0.000 0.474 318 S N -1.018 114.839 115.700 0.261 0.000 2.596 318 S HA 0.159 4.629 4.470 -0.000 0.000 0.270 318 S C 0.362 174.584 174.600 -0.630 0.000 1.155 318 S CA -0.776 57.353 58.200 -0.117 0.000 0.827 318 S CB 1.642 64.802 63.200 -0.066 0.000 1.130 318 S HN 0.043 nan 8.310 nan 0.000 0.467 319 S N -0.012 114.928 115.700 -1.268 0.000 2.603 319 S HA 0.411 4.881 4.470 -0.000 0.000 0.220 319 S C 1.308 175.573 174.600 -0.558 0.000 0.967 319 S CA -0.003 57.470 58.200 -1.212 0.000 0.920 319 S CB -1.071 61.364 63.200 -1.275 0.000 0.773 319 S HN 2.394 nan 8.310 nan 0.000 0.529 320 G N 1.384 109.971 108.800 -0.355 0.000 2.342 320 G HA2 0.120 4.080 3.960 -0.000 0.000 0.267 320 G HA3 0.120 4.080 3.960 -0.000 0.000 0.267 320 G C 0.988 175.807 174.900 -0.135 0.000 0.922 320 G CA -0.014 44.982 45.100 -0.173 0.000 1.342 320 G HN 1.619 nan 8.290 nan 0.000 0.430 321 G N -0.284 108.448 108.800 -0.113 0.000 2.256 321 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.279 321 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.279 321 G C 0.372 175.224 174.900 -0.080 0.000 0.998 321 G CA 1.440 46.495 45.100 -0.075 0.000 0.720 321 G HN 0.968 nan 8.290 nan 0.000 0.521 322 E N -0.913 119.210 120.200 -0.127 0.000 2.263 322 E HA 0.575 4.925 4.350 -0.000 0.000 0.264 322 E C 0.209 176.730 176.600 -0.131 0.000 0.923 322 E CA -0.989 55.351 56.400 -0.101 0.000 0.802 322 E CB 1.470 31.123 29.700 -0.078 0.000 1.228 322 E HN 0.207 nan 8.360 nan 0.000 0.417 323 I N 1.754 122.279 120.570 -0.074 0.000 2.291 323 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 323 I C 0.334 176.425 176.117 -0.043 0.000 1.050 323 I CA -0.573 60.686 61.300 -0.069 0.000 1.245 323 I CB 1.008 38.981 38.000 -0.046 0.000 1.405 323 I HN 0.354 nan 8.210 nan 0.000 0.478 324 A N 5.419 128.208 122.820 -0.052 0.000 2.425 324 A HA 0.158 4.478 4.320 -0.000 0.000 0.249 324 A C -0.217 177.375 177.584 0.015 0.000 1.084 324 A CA -0.166 51.883 52.037 0.020 0.000 0.781 324 A CB 0.279 19.354 19.000 0.124 0.000 1.019 324 A HN 0.668 nan 8.150 nan 0.000 0.490 325 D N 1.872 122.307 120.400 0.057 0.000 2.303 325 D HA 0.594 5.234 4.640 -0.000 0.000 0.236 325 D C -1.043 175.296 176.300 0.065 0.000 1.068 325 D CA 0.093 54.111 54.000 0.030 0.000 0.830 325 D CB 0.712 41.567 40.800 0.091 0.000 1.109 325 D HN 0.436 nan 8.370 nan 0.000 0.496 326 L N 2.845 124.053 121.223 -0.023 0.000 2.422 326 L HA 0.486 4.826 4.340 -0.000 0.000 0.264 326 L C -1.189 175.691 176.870 0.016 0.000 0.984 326 L CA -1.009 53.855 54.840 0.039 0.000 0.819 326 L CB 2.452 44.485 42.059 -0.043 0.000 1.330 326 L HN 0.297 nan 8.230 nan 0.000 0.410 327 W N 4.298 125.674 121.300 0.127 0.000 2.362 327 W HA 0.712 5.372 4.660 -0.000 0.000 0.316 327 W C -0.867 175.692 176.519 0.066 0.000 1.024 327 W CA -0.140 57.303 57.345 0.163 0.000 1.270 327 W CB 1.336 30.928 29.460 0.219 0.000 1.273 327 W HN 0.116 nan 8.180 nan 0.000 0.424 328 L N 3.219 124.551 121.223 0.182 0.000 2.388 328 L HA 0.556 4.896 4.340 -0.000 0.000 0.264 328 L C 0.444 177.272 176.870 -0.070 0.000 0.998 328 L CA -1.214 53.641 54.840 0.024 0.000 0.817 328 L CB 2.076 44.104 42.059 -0.051 0.000 1.338 328 L HN 0.344 nan 8.230 nan 0.000 0.414 329 S N -0.182 115.370 115.700 -0.247 0.000 2.592 329 S HA 0.089 4.559 4.470 -0.000 0.000 0.271 329 S C 1.045 175.395 174.600 -0.417 0.000 1.326 329 S CA -0.538 57.385 58.200 -0.463 0.000 1.024 329 S CB 0.853 63.446 63.200 -1.013 0.000 0.921 329 S HN 0.807 nan 8.310 nan 0.000 0.527 330 N N 1.817 120.248 118.700 -0.448 0.000 2.258 330 N HA -0.155 4.585 4.740 -0.000 0.000 0.187 330 N C 1.379 176.705 175.510 -0.306 0.000 1.012 330 N CA 1.337 54.155 53.050 -0.387 0.000 0.870 330 N CB -0.897 37.421 38.487 -0.282 0.000 0.977 330 N HN 0.446 nan 8.380 nan 0.000 0.434 331 V N 2.138 121.782 119.914 -0.450 0.000 2.270 331 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 331 V C 2.084 177.926 176.094 -0.420 0.000 1.043 331 V CA 1.919 63.847 62.300 -0.620 0.000 1.014 331 V CB -0.535 30.654 31.823 -1.056 0.000 0.645 331 V HN 0.234 nan 8.190 nan 0.000 0.447 332 D N -0.149 120.025 120.400 -0.378 0.000 2.178 332 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 332 D C 1.996 178.175 176.300 -0.201 0.000 0.980 332 D CA 1.151 54.993 54.000 -0.264 0.000 0.842 332 D CB 0.007 40.662 40.800 -0.241 0.000 0.948 332 D HN 0.341 nan 8.370 nan 0.000 0.472 333 L N 1.419 122.533 121.223 -0.182 0.000 2.109 333 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 333 L C 1.969 178.795 176.870 -0.073 0.000 1.086 333 L CA 1.572 56.346 54.840 -0.109 0.000 0.760 333 L CB -0.329 41.703 42.059 -0.046 0.000 0.910 333 L HN -0.126 nan 8.230 nan 0.000 0.437 334 E N -0.708 119.441 120.200 -0.085 0.000 2.077 334 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 334 E C 2.090 178.677 176.600 -0.023 0.000 0.989 334 E CA 1.421 57.799 56.400 -0.037 0.000 0.800 334 E CB -0.290 29.372 29.700 -0.065 0.000 0.746 334 E HN 0.359 nan 8.360 nan 0.000 0.452 335 L N 0.874 122.059 121.223 -0.063 0.000 1.994 335 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 335 L C 2.348 179.139 176.870 -0.132 0.000 1.071 335 L CA 1.781 56.565 54.840 -0.094 0.000 0.745 335 L CB -0.499 41.460 42.059 -0.166 0.000 0.892 335 L HN 0.204 nan 8.230 nan 0.000 0.431 336 M N -0.814 118.714 119.600 -0.121 0.000 2.073 336 M HA -0.329 4.151 4.480 -0.000 0.000 0.258 336 M C 2.234 178.552 176.300 0.031 0.000 1.070 336 M CA 2.060 57.330 55.300 -0.051 0.000 1.103 336 M CB -0.215 32.273 32.600 -0.188 0.000 1.321 336 M HN 0.176 nan 8.290 nan 0.000 0.405 337 K N -0.203 120.188 120.400 -0.015 0.000 2.160 337 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 337 K C 1.913 178.502 176.600 -0.017 0.000 1.047 337 K CA 1.914 58.198 56.287 -0.005 0.000 0.930 337 K CB -0.242 32.264 32.500 0.011 0.000 0.720 337 K HN 0.564 nan 8.250 nan 0.000 0.450 338 E N -0.059 120.146 120.200 0.010 0.000 2.158 338 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 338 E C 1.484 177.969 176.600 -0.192 0.000 0.982 338 E CA 0.789 57.187 56.400 -0.003 0.000 0.823 338 E CB 0.200 29.990 29.700 0.150 0.000 0.766 338 E HN 0.505 nan 8.360 nan 0.000 0.468 339 H N -2.045 116.827 119.070 -0.330 0.000 2.562 339 H HA 0.081 4.637 4.556 -0.000 0.000 0.267 339 H C -0.106 174.836 175.328 -0.644 0.000 0.959 339 H CA 0.053 55.753 56.048 -0.579 0.000 1.204 339 H CB 0.644 30.177 29.762 -0.382 0.000 1.430 339 H HN 0.066 nan 8.280 nan 0.000 0.545 340 Y N 0.135 120.314 120.300 -0.202 0.000 2.662 340 Y HA 0.272 4.822 4.550 -0.000 0.000 0.335 340 Y C -0.235 175.542 175.900 -0.205 0.000 1.066 340 Y CA -1.318 56.675 58.100 -0.178 0.000 1.116 340 Y CB 1.241 39.619 38.460 -0.137 0.000 1.308 340 Y HN -0.110 nan 8.280 nan 0.000 0.502 341 D N 1.450 121.829 120.400 -0.036 0.000 2.278 341 D HA 0.426 5.066 4.640 -0.000 0.000 0.245 341 D C -1.065 174.995 176.300 -0.400 0.000 1.052 341 D CA -0.238 53.637 54.000 -0.209 0.000 0.834 341 D CB 1.767 42.418 40.800 -0.248 0.000 1.194 341 D HN 0.336 nan 8.370 nan 0.000 0.481 342 L N 3.148 124.204 121.223 -0.280 0.000 2.280 342 L HA 0.387 4.727 4.340 -0.000 0.000 0.287 342 L C -0.394 176.398 176.870 -0.131 0.000 1.023 342 L CA -0.735 53.963 54.840 -0.237 0.000 0.819 342 L CB 0.529 42.524 42.059 -0.106 0.000 1.212 342 L HN 0.279 nan 8.230 nan 0.000 0.420 343 Y N 1.747 122.051 120.300 0.006 0.000 2.568 343 Y HA 0.258 4.808 4.550 -0.000 0.000 0.327 343 Y C 0.884 176.761 175.900 -0.039 0.000 1.163 343 Y CA -1.412 56.679 58.100 -0.015 0.000 1.219 343 Y CB 0.909 39.357 38.460 -0.020 0.000 1.308 343 Y HN 0.551 nan 8.280 nan 0.000 0.503 344 N N 0.028 118.810 118.700 0.137 0.000 2.702 344 N HA -0.172 4.568 4.740 -0.000 0.000 0.261 344 N C -1.217 174.280 175.510 -0.022 0.000 0.965 344 N CA 0.372 53.445 53.050 0.038 0.000 0.795 344 N CB -1.064 37.438 38.487 0.024 0.000 0.909 344 N HN 0.236 nan 8.380 nan 0.000 0.546 345 V N 0.329 120.216 119.914 -0.046 0.000 2.508 345 V HA 0.112 4.232 4.120 -0.000 0.000 0.281 345 V C 0.858 176.830 176.094 -0.203 0.000 1.041 345 V CA -0.057 62.140 62.300 -0.172 0.000 1.016 345 V CB 1.629 33.318 31.823 -0.223 0.000 0.984 345 V HN 0.225 nan 8.190 nan 0.000 0.478 346 E N 4.011 124.043 120.200 -0.280 0.000 2.182 346 E HA 0.332 4.682 4.350 -0.000 0.000 0.258 346 E C -1.582 174.836 176.600 -0.304 0.000 0.879 346 E CA -0.681 55.596 56.400 -0.205 0.000 0.754 346 E CB 0.948 30.561 29.700 -0.145 0.000 1.162 346 E HN 0.664 nan 8.360 nan 0.000 0.419 347 Y N 4.862 125.133 120.300 -0.048 0.000 2.539 347 Y HA 0.128 4.678 4.550 -0.000 0.000 0.352 347 Y C 1.063 176.937 175.900 -0.044 0.000 1.004 347 Y CA -0.129 57.953 58.100 -0.030 0.000 1.278 347 Y CB 0.414 38.905 38.460 0.052 0.000 1.136 347 Y HN 0.587 nan 8.280 nan 0.000 0.528 348 I N 1.245 121.785 120.570 -0.049 0.000 2.272 348 I HA -0.083 4.087 4.170 -0.000 0.000 0.235 348 I C 0.833 176.971 176.117 0.035 0.000 1.071 348 I CA 0.890 62.157 61.300 -0.054 0.000 1.374 348 I CB -0.064 37.799 38.000 -0.228 0.000 1.121 348 I HN 0.585 nan 8.210 nan 0.000 0.420 349 S N -1.151 114.542 115.700 -0.011 0.000 2.655 349 S HA 0.768 5.238 4.470 -0.000 0.000 0.266 349 S C -0.645 173.715 174.600 -0.399 0.000 1.149 349 S CA -0.198 57.906 58.200 -0.160 0.000 0.818 349 S CB 1.513 64.644 63.200 -0.115 0.000 1.130 349 S HN 0.485 nan 8.310 nan 0.000 0.476 350 G N -0.482 107.667 108.800 -1.086 0.000 2.495 350 G HA2 0.556 4.516 3.960 -0.000 0.000 0.294 350 G HA3 0.556 4.516 3.960 -0.000 0.000 0.294 350 G C -2.341 172.059 174.900 -0.834 0.000 1.397 350 G CA -0.886 43.700 45.100 -0.857 0.000 0.790 350 G HN 0.912 nan 8.290 nan 0.000 0.486 351 L N 0.574 121.790 121.223 -0.010 0.000 2.341 351 L HA 0.549 4.889 4.340 -0.000 0.000 0.278 351 L C 0.141 177.120 176.870 0.181 0.000 1.005 351 L CA -0.826 54.024 54.840 0.016 0.000 0.818 351 L CB 2.126 44.163 42.059 -0.036 0.000 1.259 351 L HN 0.316 nan 8.230 nan 0.000 0.418 352 K N 2.543 122.977 120.400 0.057 0.000 2.098 352 K HA 0.738 5.058 4.320 -0.000 0.000 0.258 352 K C -1.399 175.099 176.600 -0.170 0.000 0.973 352 K CA -0.507 55.871 56.287 0.152 0.000 0.898 352 K CB 1.621 34.217 32.500 0.161 0.000 1.057 352 K HN 0.219 nan 8.250 nan 0.000 0.447 353 F N 0.638 120.788 119.950 0.335 0.000 2.591 353 F HA 0.332 4.859 4.527 -0.000 0.000 0.309 353 F C 0.109 175.818 175.800 -0.152 0.000 1.098 353 F CA -1.116 56.975 58.000 0.151 0.000 0.937 353 F CB 1.445 40.426 39.000 -0.031 0.000 1.250 353 F HN 0.121 nan 8.300 nan 0.000 0.447 354 K N 1.553 121.720 120.400 -0.388 0.000 2.258 354 K HA 0.765 5.085 4.320 -0.000 0.000 0.264 354 K C -0.510 175.698 176.600 -0.653 0.000 1.007 354 K CA -0.410 55.397 56.287 -0.800 0.000 0.941 354 K CB 1.125 32.924 32.500 -1.168 0.000 0.966 354 K HN 0.736 nan 8.250 nan 0.000 0.480 355 A N 1.023 123.646 122.820 -0.328 0.000 2.572 355 A HA 0.621 4.941 4.320 -0.000 0.000 0.295 355 A C -0.943 176.774 177.584 0.221 0.000 1.072 355 A CA -0.549 51.487 52.037 -0.001 0.000 0.691 355 A CB 2.284 21.274 19.000 -0.018 0.000 1.291 355 A HN 0.575 nan 8.150 nan 0.000 0.404 356 T N -0.834 113.872 114.554 0.254 0.000 2.843 356 T HA 0.579 4.929 4.350 -0.000 0.000 0.302 356 T C 0.356 175.099 174.700 0.072 0.000 1.232 356 T CA 0.524 62.703 62.100 0.132 0.000 1.009 356 T CB 1.491 70.385 68.868 0.042 0.000 1.254 356 T HN 1.527 nan 8.240 nan 0.000 0.504 357 T N -0.734 113.834 114.554 0.024 0.000 3.176 357 T HA 0.361 4.711 4.350 -0.000 0.000 0.263 357 T C 1.245 175.929 174.700 -0.026 0.000 1.021 357 T CA 0.442 62.545 62.100 0.006 0.000 0.905 357 T CB 0.062 68.920 68.868 -0.016 0.000 1.057 357 T HN 0.671 nan 8.240 nan 0.000 0.558 358 G N 0.573 109.344 108.800 -0.049 0.000 3.377 358 G HA2 0.308 4.268 3.960 -0.000 0.000 0.257 358 G HA3 0.308 4.268 3.960 -0.000 0.000 0.257 358 G C 1.017 175.867 174.900 -0.083 0.000 1.038 358 G CA -0.329 44.724 45.100 -0.079 0.000 0.809 358 G HN 0.493 nan 8.290 nan 0.000 0.526 359 L N -0.525 120.625 121.223 -0.123 0.000 2.353 359 L HA 0.121 4.461 4.340 -0.000 0.000 0.220 359 L C 1.554 178.266 176.870 -0.263 0.000 1.133 359 L CA 0.946 55.630 54.840 -0.262 0.000 0.798 359 L CB -0.164 41.642 42.059 -0.423 0.000 0.922 359 L HN 0.257 nan 8.230 nan 0.000 0.445 360 F N -2.015 118.035 119.950 0.166 0.000 2.728 360 F HA 0.135 4.662 4.527 -0.000 0.000 0.314 360 F C 2.000 177.955 175.800 0.259 0.000 1.094 360 F CA -0.341 57.824 58.000 0.275 0.000 1.217 360 F CB 0.050 39.162 39.000 0.187 0.000 1.056 360 F HN -0.223 nan 8.300 nan 0.000 0.577 361 K N 0.794 121.293 120.400 0.166 0.000 2.044 361 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 361 K C 1.115 177.861 176.600 0.244 0.000 1.049 361 K CA 2.083 58.377 56.287 0.012 0.000 0.927 361 K CB -0.317 32.063 32.500 -0.200 0.000 0.713 361 K HN 0.204 nan 8.250 nan 0.000 0.443 362 D N 0.292 120.835 120.400 0.238 0.000 2.097 362 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 362 D C 1.685 178.196 176.300 0.352 0.000 0.989 362 D CA 0.829 54.971 54.000 0.237 0.000 0.827 362 D CB -0.428 40.478 40.800 0.176 0.000 0.966 362 D HN 0.094 nan 8.370 nan 0.000 0.456 363 F N 1.417 121.578 119.950 0.352 0.000 2.069 363 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 363 F C 2.188 178.290 175.800 0.503 0.000 1.113 363 F CA 1.316 59.610 58.000 0.491 0.000 1.214 363 F CB -0.303 39.108 39.000 0.685 0.000 0.978 363 F HN -0.136 nan 8.300 nan 0.000 0.474 364 I N 0.111 121.040 120.570 0.598 0.000 2.286 364 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 364 I C 1.951 178.258 176.117 0.317 0.000 1.115 364 I CA 1.315 62.882 61.300 0.444 0.000 1.392 364 I CB -0.615 37.761 38.000 0.627 0.000 1.065 364 I HN 0.162 nan 8.210 nan 0.000 0.418 365 D N 0.968 121.570 120.400 0.335 0.000 2.097 365 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 365 D C 2.055 178.426 176.300 0.118 0.000 0.984 365 D CA 1.205 55.339 54.000 0.224 0.000 0.826 365 D CB -0.177 40.745 40.800 0.203 0.000 0.973 365 D HN 0.263 nan 8.370 nan 0.000 0.460 366 K N -0.074 120.354 120.400 0.047 0.000 1.978 366 K HA -0.179 4.141 4.320 -0.000 0.000 0.214 366 K C 2.191 178.680 176.600 -0.186 0.000 1.049 366 K CA 1.444 57.654 56.287 -0.130 0.000 0.939 366 K CB -0.367 31.970 32.500 -0.270 0.000 0.721 366 K HN 0.142 nan 8.250 nan 0.000 0.441 367 W N 0.829 122.078 121.300 -0.085 0.000 2.465 367 W HA -0.061 4.599 4.660 -0.000 0.000 0.268 367 W C 2.213 178.708 176.519 -0.039 0.000 1.242 367 W CA 1.034 58.315 57.345 -0.107 0.000 1.248 367 W CB -0.208 29.090 29.460 -0.269 0.000 1.118 367 W HN 0.189 nan 8.180 nan 0.000 0.587 368 T N -0.781 113.880 114.554 0.178 0.000 2.857 368 T HA -0.238 4.112 4.350 -0.000 0.000 0.266 368 T C 1.329 176.088 174.700 0.099 0.000 1.048 368 T CA 1.253 63.425 62.100 0.120 0.000 1.139 368 T CB -0.542 68.380 68.868 0.091 0.000 0.874 368 T HN 0.134 nan 8.240 nan 0.000 0.455 369 Y N 2.003 122.293 120.300 -0.016 0.000 2.070 369 Y HA -0.118 4.432 4.550 -0.000 0.000 0.279 369 Y C 2.039 177.913 175.900 -0.044 0.000 1.134 369 Y CA 0.921 58.996 58.100 -0.042 0.000 1.113 369 Y CB -0.697 37.720 38.460 -0.072 0.000 0.981 369 Y HN 0.127 nan 8.280 nan 0.000 0.487 370 I N 0.600 121.128 120.570 -0.070 0.000 2.236 370 I HA -0.397 3.773 4.170 -0.000 0.000 0.249 370 I C 2.637 178.697 176.117 -0.095 0.000 1.102 370 I CA 2.003 63.224 61.300 -0.131 0.000 1.365 370 I CB -0.489 37.470 38.000 -0.069 0.000 1.051 370 I HN 0.271 nan 8.210 nan 0.000 0.420 371 K N 0.620 121.010 120.400 -0.017 0.000 2.001 371 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 371 K C 2.098 178.646 176.600 -0.086 0.000 1.048 371 K CA 2.023 58.297 56.287 -0.022 0.000 0.932 371 K CB -0.160 32.352 32.500 0.021 0.000 0.715 371 K HN 0.186 nan 8.250 nan 0.000 0.437 372 T N 0.501 114.989 114.554 -0.111 0.000 2.746 372 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 372 T C 1.455 176.046 174.700 -0.182 0.000 1.039 372 T CA 1.896 63.920 62.100 -0.127 0.000 1.142 372 T CB -0.354 68.448 68.868 -0.110 0.000 0.866 372 T HN 0.556 nan 8.240 nan 0.000 0.444 373 T N 0.532 114.900 114.554 -0.310 0.000 3.284 373 T HA 0.469 4.819 4.350 -0.000 0.000 0.249 373 T C 0.230 174.798 174.700 -0.219 0.000 0.944 373 T CA -0.300 61.610 62.100 -0.316 0.000 0.919 373 T CB -0.426 68.103 68.868 -0.565 0.000 1.089 373 T HN 0.361 nan 8.240 nan 0.000 0.576 374 S N -0.872 114.735 115.700 -0.155 0.000 2.656 374 S HA 0.802 5.272 4.470 -0.000 0.000 0.273 374 S C -1.704 172.842 174.600 -0.090 0.000 1.168 374 S CA -0.950 57.185 58.200 -0.109 0.000 0.817 374 S CB 2.266 65.409 63.200 -0.095 0.000 1.146 374 S HN 0.162 nan 8.310 nan 0.000 0.475 375 E N -0.529 119.625 120.200 -0.077 0.000 2.450 375 E HA 0.694 5.044 4.350 -0.000 0.000 0.272 375 E C 0.874 177.420 176.600 -0.089 0.000 0.967 375 E CA -0.063 56.291 56.400 -0.078 0.000 0.818 375 E CB 0.728 30.393 29.700 -0.059 0.000 1.401 375 E HN 1.272 nan 8.360 nan 0.000 0.450 376 G N 1.032 109.775 108.800 -0.095 0.000 2.632 376 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.322 376 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.322 376 G C 1.071 175.846 174.900 -0.209 0.000 1.326 376 G CA 2.203 47.239 45.100 -0.106 0.000 0.986 376 G HN 0.747 nan 8.290 nan 0.000 0.541 377 A N -0.900 121.844 122.820 -0.126 0.000 1.881 377 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 377 A C 2.581 180.035 177.584 -0.218 0.000 1.215 377 A CA 3.436 55.372 52.037 -0.169 0.000 0.648 377 A CB -0.548 18.570 19.000 0.198 0.000 0.832 377 A HN 0.951 nan 8.150 nan 0.000 0.455 378 I N 0.034 120.558 120.570 -0.077 0.000 2.145 378 I HA -0.287 3.883 4.170 -0.000 0.000 0.244 378 I C 2.440 178.516 176.117 -0.069 0.000 1.075 378 I CA 2.329 63.610 61.300 -0.033 0.000 1.332 378 I CB -1.343 36.652 38.000 -0.009 0.000 1.033 378 I HN 0.526 nan 8.210 nan 0.000 0.410 379 K N 0.402 120.729 120.400 -0.122 0.000 2.097 379 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 379 K C 2.133 178.622 176.600 -0.186 0.000 1.049 379 K CA 1.118 57.332 56.287 -0.121 0.000 0.933 379 K CB 0.109 32.534 32.500 -0.125 0.000 0.717 379 K HN 0.273 nan 8.250 nan 0.000 0.442 380 Q N 0.615 120.189 119.800 -0.376 0.000 2.079 380 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 380 Q C 2.179 177.978 176.000 -0.336 0.000 0.974 380 Q CA 1.153 56.647 55.803 -0.515 0.000 0.840 380 Q CB -0.113 27.900 28.738 -1.207 0.000 0.898 380 Q HN 0.400 nan 8.270 nan 0.000 0.430 381 L N -0.044 121.011 121.223 -0.280 0.000 2.291 381 L HA -0.038 4.302 4.340 -0.000 0.000 0.214 381 L C 2.299 179.103 176.870 -0.110 0.000 1.120 381 L CA 0.627 55.406 54.840 -0.103 0.000 0.799 381 L CB -0.493 41.559 42.059 -0.012 0.000 0.925 381 L HN 0.079 nan 8.230 nan 0.000 0.446 382 A N 0.413 123.216 122.820 -0.029 0.000 1.898 382 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 382 A C 2.332 179.893 177.584 -0.039 0.000 1.181 382 A CA 1.301 53.385 52.037 0.080 0.000 0.620 382 A CB -0.195 18.945 19.000 0.233 0.000 0.819 382 A HN 0.289 nan 8.150 nan 0.000 0.442 383 K N -0.377 120.003 120.400 -0.033 0.000 2.097 383 K HA 0.026 4.346 4.320 -0.000 0.000 0.205 383 K C 1.927 178.529 176.600 0.003 0.000 1.050 383 K CA 0.969 57.254 56.287 -0.003 0.000 0.938 383 K CB -0.360 32.141 32.500 0.001 0.000 0.718 383 K HN 0.431 nan 8.250 nan 0.000 0.442 384 L N 0.825 122.044 121.223 -0.006 0.000 2.042 384 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 384 L C 2.489 179.319 176.870 -0.066 0.000 1.076 384 L CA 1.219 56.077 54.840 0.030 0.000 0.749 384 L CB -0.179 41.921 42.059 0.069 0.000 0.893 384 L HN 0.318 nan 8.230 nan 0.000 0.432 385 M N -0.696 118.765 119.600 -0.232 0.000 2.117 385 M HA -0.235 4.245 4.480 -0.000 0.000 0.262 385 M C 2.263 178.481 176.300 -0.138 0.000 1.065 385 M CA 1.754 56.828 55.300 -0.377 0.000 1.114 385 M CB -0.915 31.005 32.600 -1.135 0.000 1.361 385 M HN 0.270 nan 8.290 nan 0.000 0.408 386 L N -0.035 121.128 121.223 -0.099 0.000 2.376 386 L HA -0.167 4.173 4.340 -0.000 0.000 0.219 386 L C 1.652 178.614 176.870 0.154 0.000 1.133 386 L CA 0.594 55.485 54.840 0.084 0.000 0.816 386 L CB -0.474 41.632 42.059 0.079 0.000 0.933 386 L HN 0.332 nan 8.230 nan 0.000 0.449 387 N N -1.827 116.942 118.700 0.115 0.000 2.368 387 N HA 0.023 4.763 4.740 -0.000 0.000 0.178 387 N C 1.336 176.913 175.510 0.111 0.000 1.076 387 N CA 0.392 53.540 53.050 0.163 0.000 0.889 387 N CB 0.539 39.120 38.487 0.156 0.000 1.040 387 N HN 0.042 nan 8.380 nan 0.000 0.463 388 S N 0.887 116.608 115.700 0.034 0.000 2.597 388 S HA 0.140 4.610 4.470 -0.000 0.000 0.224 388 S C 1.475 176.025 174.600 -0.082 0.000 0.955 388 S CA -0.254 57.909 58.200 -0.061 0.000 0.933 388 S CB 0.294 63.460 63.200 -0.057 0.000 0.788 388 S HN 0.120 nan 8.310 nan 0.000 0.488 389 L N 1.435 122.662 121.223 0.006 0.000 2.168 389 L HA 0.145 4.485 4.340 -0.000 0.000 0.203 389 L C 1.989 178.881 176.870 0.036 0.000 1.078 389 L CA 1.386 56.224 54.840 -0.003 0.000 0.780 389 L CB -0.898 41.179 42.059 0.030 0.000 0.939 389 L HN 0.465 nan 8.230 nan 0.000 0.451 390 Y N -0.779 119.528 120.300 0.012 0.000 2.224 390 Y HA 0.059 4.609 4.550 -0.000 0.000 0.289 390 Y C 2.136 178.085 175.900 0.082 0.000 1.146 390 Y CA 1.271 59.411 58.100 0.067 0.000 1.182 390 Y CB -1.587 36.831 38.460 -0.071 0.000 0.983 390 Y HN 0.060 nan 8.280 nan 0.000 0.524 391 G N 1.541 109.802 108.800 -0.899 0.000 2.469 391 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 391 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 391 G C 1.729 176.482 174.900 -0.246 0.000 1.150 391 G CA 1.121 45.834 45.100 -0.646 0.000 0.763 391 G HN 0.268 nan 8.290 nan 0.000 0.561 392 K N 0.093 120.365 120.400 -0.214 0.000 2.113 392 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 392 K C 2.183 178.662 176.600 -0.202 0.000 1.047 392 K CA 0.895 57.050 56.287 -0.219 0.000 0.928 392 K CB -0.553 31.767 32.500 -0.300 0.000 0.716 392 K HN 0.463 nan 8.250 nan 0.000 0.446 393 F N 0.530 120.442 119.950 -0.063 0.000 2.234 393 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 393 F C 1.824 177.564 175.800 -0.099 0.000 1.087 393 F CA 0.928 58.909 58.000 -0.033 0.000 1.340 393 F CB -0.180 38.827 39.000 0.012 0.000 1.031 393 F HN -0.063 nan 8.300 nan 0.000 0.500 394 A N -0.629 122.186 122.820 -0.007 0.000 2.640 394 A HA 0.249 4.569 4.320 -0.000 0.000 0.282 394 A C 1.101 178.511 177.584 -0.290 0.000 1.357 394 A CA -0.025 51.821 52.037 -0.317 0.000 0.946 394 A CB -0.778 17.749 19.000 -0.788 0.000 1.065 394 A HN 0.151 nan 8.150 nan 0.000 0.541 395 S N 0.164 115.768 115.700 -0.159 0.000 2.687 395 S HA 0.046 4.516 4.470 -0.000 0.000 0.248 395 S C 0.224 174.743 174.600 -0.134 0.000 1.390 395 S CA 0.219 58.340 58.200 -0.132 0.000 0.963 395 S CB 0.124 63.263 63.200 -0.102 0.000 0.957 395 S HN 0.697 nan 8.310 nan 0.000 0.584 396 N N -0.006 118.634 118.700 -0.099 0.000 2.480 396 N HA 0.472 5.212 4.740 -0.000 0.000 0.289 396 N C -2.416 173.054 175.510 -0.068 0.000 1.073 396 N CA -1.812 51.186 53.050 -0.086 0.000 0.885 396 N CB 1.847 40.294 38.487 -0.068 0.000 1.421 396 N HN 0.112 nan 8.380 nan 0.000 0.503 397 P HA -0.083 nan 4.420 nan 0.000 0.226 397 P C -0.605 176.669 177.300 -0.043 0.000 1.146 397 P CA 0.914 63.984 63.100 -0.049 0.000 0.773 397 P CB 0.134 31.805 31.700 -0.047 0.000 0.772 398 D N 0.447 120.821 120.400 -0.044 0.000 2.435 398 D HA 0.030 4.670 4.640 -0.000 0.000 0.230 398 D C 0.799 177.077 176.300 -0.037 0.000 1.215 398 D CA -0.036 53.943 54.000 -0.034 0.000 0.947 398 D CB 0.700 41.483 40.800 -0.028 0.000 1.048 398 D HN -0.036 nan 8.370 nan 0.000 0.512 399 V N 1.267 121.159 119.914 -0.038 0.000 3.444 399 V HA 0.186 4.306 4.120 -0.000 0.000 0.308 399 V C 0.811 176.886 176.094 -0.032 0.000 1.371 399 V CA -0.465 61.807 62.300 -0.047 0.000 1.141 399 V CB -0.655 31.134 31.823 -0.056 0.000 1.037 399 V HN 0.258 nan 8.190 nan 0.000 0.433 400 T N 2.605 117.145 114.554 -0.022 0.000 2.905 400 T HA 0.449 4.799 4.350 -0.000 0.000 0.299 400 T C 0.731 175.419 174.700 -0.019 0.000 1.024 400 T CA 1.095 63.186 62.100 -0.016 0.000 1.151 400 T CB 0.791 69.650 68.868 -0.015 0.000 0.987 400 T HN 0.784 nan 8.240 nan 0.000 0.535 401 G N 2.334 111.122 108.800 -0.019 0.000 3.175 401 G HA2 0.653 4.613 3.960 -0.000 0.000 0.255 401 G HA3 0.653 4.613 3.960 -0.000 0.000 0.255 401 G C -0.954 173.914 174.900 -0.054 0.000 1.352 401 G CA -0.879 44.203 45.100 -0.030 0.000 1.037 401 G HN 0.565 nan 8.290 nan 0.000 0.556 402 K N -0.891 119.464 120.400 -0.074 0.000 2.156 402 K HA 0.604 4.924 4.320 -0.000 0.000 0.250 402 K C -1.206 175.301 176.600 -0.155 0.000 0.955 402 K CA -0.613 55.636 56.287 -0.064 0.000 0.855 402 K CB 2.520 35.008 32.500 -0.020 0.000 1.101 402 K HN 0.132 nan 8.250 nan 0.000 0.434 403 V N 4.533 124.310 119.914 -0.229 0.000 2.326 403 V HA 0.239 4.359 4.120 -0.000 0.000 0.281 403 V C -2.074 173.781 176.094 -0.398 0.000 1.015 403 V CA -1.933 59.989 62.300 -0.629 0.000 0.823 403 V CB 1.015 32.322 31.823 -0.859 0.000 1.009 403 V HN 0.725 nan 8.190 nan 0.000 0.436 404 P HA 0.289 nan 4.420 nan 0.000 0.272 404 P C -1.368 175.864 177.300 -0.114 0.000 1.223 404 P CA 0.140 63.015 63.100 -0.374 0.000 0.784 404 P CB 0.876 32.417 31.700 -0.265 0.000 0.923 405 Y N -0.491 119.634 120.300 -0.291 0.000 2.641 405 Y HA 0.569 5.119 4.550 -0.000 0.000 0.333 405 Y C -2.144 173.674 175.900 -0.137 0.000 1.174 405 Y CA -1.622 56.398 58.100 -0.132 0.000 1.057 405 Y CB 0.468 38.852 38.460 -0.127 0.000 1.322 405 Y HN 0.181 nan 8.280 nan 0.000 0.457 406 L N 4.001 125.175 121.223 -0.082 0.000 2.257 406 L HA 0.486 4.826 4.340 -0.000 0.000 0.290 406 L C -0.179 176.619 176.870 -0.120 0.000 1.044 406 L CA -0.301 54.430 54.840 -0.182 0.000 0.810 406 L CB 0.661 42.689 42.059 -0.052 0.000 1.193 406 L HN 0.746 nan 8.230 nan 0.000 0.425 407 K N 2.970 123.200 120.400 -0.283 0.000 2.143 407 K HA 0.072 4.392 4.320 -0.000 0.000 0.239 407 K C 0.896 177.494 176.600 -0.003 0.000 1.048 407 K CA -0.082 56.163 56.287 -0.071 0.000 0.867 407 K CB 0.513 32.936 32.500 -0.128 0.000 1.088 407 K HN 0.620 nan 8.250 nan 0.000 0.510 408 E N 0.770 120.989 120.200 0.031 0.000 2.106 408 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 408 E C 1.512 178.108 176.600 -0.006 0.000 0.984 408 E CA 1.584 57.995 56.400 0.018 0.000 0.806 408 E CB -0.249 29.466 29.700 0.025 0.000 0.750 408 E HN 0.593 nan 8.360 nan 0.000 0.458 409 N N -0.125 118.565 118.700 -0.017 0.000 2.520 409 N HA -0.069 4.671 4.740 -0.000 0.000 0.185 409 N C 1.217 176.702 175.510 -0.041 0.000 1.068 409 N CA 0.512 53.547 53.050 -0.025 0.000 0.911 409 N CB 0.189 38.660 38.487 -0.026 0.000 0.961 409 N HN 0.188 nan 8.380 nan 0.000 0.446 410 G N -0.505 108.262 108.800 -0.056 0.000 2.144 410 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.218 410 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.218 410 G C -0.018 174.820 174.900 -0.104 0.000 0.988 410 G CA -0.054 45.004 45.100 -0.070 0.000 0.659 410 G HN 0.735 nan 8.290 nan 0.000 0.522 411 A N -0.642 122.103 122.820 -0.125 0.000 2.288 411 A HA 0.902 5.222 4.320 -0.000 0.000 0.328 411 A C -0.058 177.388 177.584 -0.231 0.000 1.123 411 A CA -0.593 51.351 52.037 -0.156 0.000 0.861 411 A CB 1.369 20.296 19.000 -0.121 0.000 1.272 411 A HN 1.352 nan 8.150 nan 0.000 0.490 412 L N 1.089 122.166 121.223 -0.243 0.000 2.331 412 L HA 0.614 4.954 4.340 -0.000 0.000 0.278 412 L C 0.544 177.106 176.870 -0.512 0.000 1.106 412 L CA 0.736 55.350 54.840 -0.375 0.000 0.824 412 L CB 0.774 42.670 42.059 -0.272 0.000 1.142 412 L HN 0.797 nan 8.230 nan 0.000 0.443 413 G N 3.242 111.495 108.800 -0.911 0.000 2.685 413 G HA2 0.697 4.657 3.960 -0.000 0.000 0.298 413 G HA3 0.697 4.657 3.960 -0.000 0.000 0.298 413 G C -1.646 172.653 174.900 -1.002 0.000 1.277 413 G CA -0.483 44.095 45.100 -0.870 0.000 0.986 413 G HN 0.393 nan 8.290 nan 0.000 0.487 414 F N -1.075 118.883 119.950 0.013 0.000 2.599 414 F HA 0.708 5.235 4.527 -0.000 0.000 0.311 414 F C 0.289 176.193 175.800 0.172 0.000 1.076 414 F CA -0.894 57.166 58.000 0.100 0.000 0.937 414 F CB 2.641 41.637 39.000 -0.006 0.000 1.282 414 F HN 0.173 nan 8.300 nan 0.000 0.460 415 R N 1.441 122.068 120.500 0.212 0.000 2.575 415 R HA 0.512 4.852 4.340 -0.000 0.000 0.293 415 R C -1.525 174.771 176.300 -0.008 0.000 0.983 415 R CA -1.218 54.912 56.100 0.050 0.000 0.887 415 R CB 2.321 32.560 30.300 -0.101 0.000 1.184 415 R HN 0.567 nan 8.270 nan 0.000 0.445 416 L N 2.685 123.904 121.223 -0.007 0.000 2.628 416 L HA 0.117 4.457 4.340 -0.000 0.000 0.274 416 L C 0.448 177.282 176.870 -0.061 0.000 1.209 416 L CA 0.964 55.788 54.840 -0.027 0.000 0.930 416 L CB 0.273 42.322 42.059 -0.018 0.000 1.183 416 L HN 0.787 nan 8.230 nan 0.000 0.492 417 G N 4.369 113.123 108.800 -0.076 0.000 2.621 417 G HA2 0.209 4.169 3.960 -0.000 0.000 0.271 417 G HA3 0.209 4.169 3.960 -0.000 0.000 0.271 417 G C -0.360 174.515 174.900 -0.041 0.000 1.236 417 G CA -0.729 44.317 45.100 -0.089 0.000 0.958 417 G HN 0.684 nan 8.290 nan 0.000 0.512 418 E N 0.311 120.500 120.200 -0.018 0.000 2.418 418 E HA 0.039 4.389 4.350 -0.000 0.000 0.261 418 E C 0.225 176.825 176.600 -0.001 0.000 1.070 418 E CA 0.279 56.678 56.400 -0.002 0.000 0.931 418 E CB 0.820 30.532 29.700 0.019 0.000 0.954 418 E HN 0.451 nan 8.360 nan 0.000 0.439 419 E N 1.330 121.528 120.200 -0.003 0.000 2.360 419 E HA 0.098 4.448 4.350 -0.000 0.000 0.269 419 E C 0.048 176.647 176.600 -0.001 0.000 1.022 419 E CA 0.387 56.784 56.400 -0.005 0.000 0.887 419 E CB 0.763 30.458 29.700 -0.007 0.000 0.990 419 E HN 0.323 nan 8.360 nan 0.000 0.426 420 E N 1.424 121.621 120.200 -0.004 0.000 2.408 420 E HA 0.379 4.729 4.350 -0.000 0.000 0.275 420 E C -1.450 175.144 176.600 -0.011 0.000 0.935 420 E CA -0.638 55.761 56.400 -0.003 0.000 0.775 420 E CB 1.807 31.510 29.700 0.005 0.000 1.277 420 E HN 0.508 nan 8.360 nan 0.000 0.455 421 T N -0.270 114.277 114.554 -0.011 0.000 2.896 421 T HA 0.633 4.983 4.350 -0.000 0.000 0.297 421 T C -0.955 173.736 174.700 -0.016 0.000 1.108 421 T CA -1.012 61.078 62.100 -0.017 0.000 1.004 421 T CB 1.629 70.488 68.868 -0.016 0.000 1.159 421 T HN 0.525 nan 8.240 nan 0.000 0.499 422 K N 0.720 121.107 120.400 -0.021 0.000 2.395 422 K HA 0.616 4.936 4.320 -0.000 0.000 0.247 422 K C -1.342 175.252 176.600 -0.010 0.000 0.973 422 K CA -1.010 55.267 56.287 -0.017 0.000 0.828 422 K CB 1.552 34.034 32.500 -0.030 0.000 1.272 422 K HN 0.424 nan 8.250 nan 0.000 0.439 423 D N 3.091 123.494 120.400 0.004 0.000 2.345 423 D HA 0.163 4.803 4.640 -0.000 0.000 0.247 423 D C -1.973 174.341 176.300 0.023 0.000 1.108 423 D CA -0.902 53.109 54.000 0.020 0.000 0.894 423 D CB 1.004 41.827 40.800 0.040 0.000 1.203 423 D HN 0.410 nan 8.370 nan 0.000 0.430 424 P HA 0.008 nan 4.420 nan 0.000 0.271 424 P C 0.788 178.142 177.300 0.088 0.000 1.216 424 P CA -0.372 62.745 63.100 0.029 0.000 0.776 424 P CB 1.278 32.986 31.700 0.014 0.000 0.881 425 V N 2.428 122.392 119.914 0.083 0.000 2.239 425 V HA -0.124 3.995 4.120 -0.000 0.000 0.236 425 V C 0.572 176.854 176.094 0.313 0.000 1.040 425 V CA 1.607 63.999 62.300 0.153 0.000 0.996 425 V CB -1.066 30.773 31.823 0.026 0.000 0.640 425 V HN 0.637 nan 8.190 nan 0.000 0.456 426 Y N -0.628 119.759 120.300 0.146 0.000 2.462 426 Y HA 0.251 4.801 4.550 -0.000 0.000 0.316 426 Y C 0.937 176.949 175.900 0.185 0.000 1.163 426 Y CA -0.459 57.765 58.100 0.206 0.000 1.421 426 Y CB 0.375 38.993 38.460 0.263 0.000 1.149 426 Y HN 0.130 nan 8.280 nan 0.000 0.513 427 T N 3.752 118.214 114.554 -0.154 0.000 2.759 427 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 427 T C -1.026 173.547 174.700 -0.211 0.000 1.042 427 T CA 2.019 64.014 62.100 -0.175 0.000 1.140 427 T CB -0.524 68.236 68.868 -0.179 0.000 0.864 427 T HN 0.409 nan 8.240 nan 0.000 0.455 428 P HA -0.094 nan 4.420 nan 0.000 0.216 428 P C 1.611 178.865 177.300 -0.077 0.000 1.153 428 P CA 0.904 63.774 63.100 -0.384 0.000 0.858 428 P CB -0.108 31.063 31.700 -0.882 0.000 0.789 429 M N -0.222 119.335 119.600 -0.073 0.000 2.108 429 M HA -0.060 4.420 4.480 -0.000 0.000 0.261 429 M C 1.933 178.306 176.300 0.122 0.000 1.066 429 M CA 2.195 57.528 55.300 0.054 0.000 1.107 429 M CB -1.600 30.858 32.600 -0.235 0.000 1.356 429 M HN -0.101 nan 8.290 nan 0.000 0.406 430 G N -1.104 107.799 108.800 0.171 0.000 2.404 430 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.215 430 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.215 430 G C 1.460 176.641 174.900 0.467 0.000 1.174 430 G CA 0.997 46.304 45.100 0.344 0.000 0.780 430 G HN 0.398 nan 8.290 nan 0.000 0.537 431 V N 0.368 120.510 119.914 0.380 0.000 2.282 431 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 431 V C 2.529 178.619 176.094 -0.007 0.000 1.057 431 V CA 1.862 64.300 62.300 0.230 0.000 1.032 431 V CB -0.586 31.270 31.823 0.055 0.000 0.645 431 V HN 0.337 nan 8.190 nan 0.000 0.447 432 F N -0.894 119.082 119.950 0.043 0.000 2.367 432 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 432 F C 2.091 178.003 175.800 0.186 0.000 1.094 432 F CA 1.026 59.053 58.000 0.044 0.000 1.409 432 F CB -0.413 38.627 39.000 0.067 0.000 1.064 432 F HN 0.064 nan 8.300 nan 0.000 0.528 433 I N -0.187 120.591 120.570 0.346 0.000 2.202 433 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 433 I C 2.590 178.857 176.117 0.251 0.000 1.091 433 I CA 1.899 63.378 61.300 0.298 0.000 1.368 433 I CB -0.819 37.306 38.000 0.208 0.000 1.058 433 I HN 0.204 nan 8.210 nan 0.000 0.410 434 T N -0.751 113.927 114.554 0.205 0.000 2.867 434 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 434 T C 1.976 176.695 174.700 0.033 0.000 1.057 434 T CA 0.899 63.090 62.100 0.151 0.000 1.136 434 T CB -0.436 68.447 68.868 0.026 0.000 0.874 434 T HN 0.329 nan 8.240 nan 0.000 0.466 435 A N 0.887 123.674 122.820 -0.055 0.000 1.877 435 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 435 A C 2.131 179.655 177.584 -0.100 0.000 1.186 435 A CA 1.281 53.202 52.037 -0.192 0.000 0.620 435 A CB -1.430 17.297 19.000 -0.453 0.000 0.822 435 A HN 0.737 nan 8.150 nan 0.000 0.443 436 W N -0.401 120.895 121.300 -0.006 0.000 2.374 436 W HA -0.022 4.638 4.660 -0.000 0.000 0.288 436 W C 2.717 179.246 176.519 0.017 0.000 1.218 436 W CA 0.985 58.348 57.345 0.029 0.000 1.245 436 W CB 0.020 29.501 29.460 0.036 0.000 1.126 436 W HN 0.424 nan 8.180 nan 0.000 0.545 437 A N 0.525 123.433 122.820 0.146 0.000 1.898 437 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 437 A C 1.955 179.540 177.584 0.001 0.000 1.181 437 A CA 1.437 53.431 52.037 -0.072 0.000 0.620 437 A CB -0.642 18.122 19.000 -0.393 0.000 0.819 437 A HN 0.246 nan 8.150 nan 0.000 0.442 438 R N -2.086 118.430 120.500 0.025 0.000 2.070 438 R HA -0.158 4.182 4.340 -0.000 0.000 0.233 438 R C 2.188 178.473 176.300 -0.025 0.000 1.137 438 R CA 1.735 57.833 56.100 -0.004 0.000 0.945 438 R CB -0.686 29.587 30.300 -0.045 0.000 0.845 438 R HN 0.665 nan 8.270 nan 0.000 0.430 439 Y N 1.996 122.237 120.300 -0.099 0.000 2.069 439 Y HA -0.310 4.240 4.550 -0.000 0.000 0.278 439 Y C 2.331 178.252 175.900 0.035 0.000 1.175 439 Y CA 2.202 60.259 58.100 -0.072 0.000 1.134 439 Y CB -0.629 37.815 38.460 -0.026 0.000 0.965 439 Y HN -0.010 nan 8.280 nan 0.000 0.498 440 T N -0.613 114.064 114.554 0.205 0.000 2.665 440 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 440 T C 1.769 176.595 174.700 0.211 0.000 1.035 440 T CA 2.273 64.467 62.100 0.157 0.000 1.151 440 T CB -0.711 68.226 68.868 0.116 0.000 0.862 440 T HN 0.439 nan 8.240 nan 0.000 0.438 441 T N 1.714 116.386 114.554 0.197 0.000 2.770 441 T HA 0.121 4.471 4.350 -0.000 0.000 0.263 441 T C 2.028 176.764 174.700 0.060 0.000 1.039 441 T CA 0.761 63.057 62.100 0.327 0.000 1.142 441 T CB -0.337 68.707 68.868 0.294 0.000 0.868 441 T HN 0.307 nan 8.240 nan 0.000 0.435 442 I N 1.906 122.375 120.570 -0.168 0.000 2.286 442 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 442 I C 2.933 178.898 176.117 -0.252 0.000 1.115 442 I CA 1.553 62.639 61.300 -0.356 0.000 1.392 442 I CB -0.754 36.856 38.000 -0.649 0.000 1.065 442 I HN 0.416 nan 8.210 nan 0.000 0.418 443 T N -0.779 113.594 114.554 -0.301 0.000 2.821 443 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 443 T C 1.985 176.555 174.700 -0.218 0.000 1.046 443 T CA 0.977 62.906 62.100 -0.286 0.000 1.139 443 T CB -0.412 68.175 68.868 -0.469 0.000 0.871 443 T HN 0.333 nan 8.240 nan 0.000 0.454 444 A N 2.082 124.775 122.820 -0.212 0.000 1.855 444 A HA 0.409 4.729 4.320 -0.000 0.000 0.215 444 A C 2.888 180.271 177.584 -0.335 0.000 1.191 444 A CA 1.812 53.642 52.037 -0.346 0.000 0.613 444 A CB -1.513 17.106 19.000 -0.635 0.000 0.829 444 A HN 0.740 nan 8.150 nan 0.000 0.442 445 A N -0.818 121.851 122.820 -0.252 0.000 1.892 445 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 445 A C 2.172 179.704 177.584 -0.087 0.000 1.188 445 A CA 2.395 54.349 52.037 -0.139 0.000 0.631 445 A CB -0.636 18.364 19.000 0.001 0.000 0.822 445 A HN 0.547 nan 8.150 nan 0.000 0.447 446 Q N -0.024 119.716 119.800 -0.100 0.000 2.096 446 Q HA -0.054 4.286 4.340 -0.000 0.000 0.204 446 Q C 1.915 177.828 176.000 -0.144 0.000 0.982 446 Q CA 2.203 57.939 55.803 -0.111 0.000 0.850 446 Q CB -0.722 27.930 28.738 -0.144 0.000 0.901 446 Q HN 0.575 nan 8.270 nan 0.000 0.422 447 A N -1.352 121.365 122.820 -0.170 0.000 2.178 447 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 447 A C 1.504 178.998 177.584 -0.149 0.000 1.157 447 A CA 1.222 53.156 52.037 -0.172 0.000 0.689 447 A CB -0.382 18.502 19.000 -0.193 0.000 0.787 447 A HN 0.510 nan 8.150 nan 0.000 0.465 448 C N -2.327 116.893 119.300 -0.133 0.000 2.976 448 C HA 0.277 4.737 4.460 -0.000 0.000 0.274 448 C C 1.491 176.457 174.990 -0.040 0.000 1.487 448 C CA -0.765 58.185 59.018 -0.114 0.000 1.789 448 C CB -2.241 25.387 27.740 -0.186 0.000 2.771 448 C HN 0.686 nan 8.230 nan 0.000 0.551 449 Y N 3.796 124.018 120.300 -0.130 0.000 2.172 449 Y HA -0.325 4.225 4.550 -0.000 0.000 0.280 449 Y C 2.201 178.093 175.900 -0.014 0.000 1.209 449 Y CA 2.585 60.635 58.100 -0.084 0.000 1.171 449 Y CB -0.068 38.284 38.460 -0.180 0.000 0.965 449 Y HN 0.548 nan 8.280 nan 0.000 0.520 450 D N -0.781 119.611 120.400 -0.013 0.000 2.310 450 D HA -0.148 4.492 4.640 -0.000 0.000 0.212 450 D C 1.572 177.851 176.300 -0.034 0.000 0.965 450 D CA 1.279 55.258 54.000 -0.035 0.000 0.879 450 D CB -0.348 40.459 40.800 0.012 0.000 0.921 450 D HN 0.466 nan 8.370 nan 0.000 0.510 451 R N -1.059 119.415 120.500 -0.043 0.000 2.469 451 R HA 0.266 4.606 4.340 -0.000 0.000 0.250 451 R C 0.161 176.418 176.300 -0.072 0.000 0.909 451 R CA -0.722 55.369 56.100 -0.015 0.000 1.050 451 R CB 0.669 30.952 30.300 -0.027 0.000 1.256 451 R HN 0.028 nan 8.270 nan 0.000 0.550 452 I N 1.480 121.996 120.570 -0.090 0.000 2.752 452 I HA -0.105 4.065 4.170 -0.000 0.000 0.289 452 I C 0.902 176.871 176.117 -0.246 0.000 1.197 452 I CA 0.678 61.920 61.300 -0.096 0.000 1.432 452 I CB 0.516 38.533 38.000 0.028 0.000 1.359 452 I HN 0.111 nan 8.210 nan 0.000 0.571 453 I N 6.758 127.071 120.570 -0.428 0.000 3.443 453 I HA 0.156 4.326 4.170 -0.000 0.000 0.277 453 I C -0.467 175.279 176.117 -0.618 0.000 1.169 453 I CA -0.185 60.586 61.300 -0.881 0.000 1.419 453 I CB 0.131 37.482 38.000 -1.082 0.000 1.331 453 I HN 0.548 nan 8.210 nan 0.000 0.458 454 Y N 0.153 120.094 120.300 -0.600 0.000 2.624 454 Y HA 0.560 5.110 4.550 -0.000 0.000 0.334 454 Y C -1.602 174.093 175.900 -0.341 0.000 1.155 454 Y CA -1.467 56.289 58.100 -0.572 0.000 1.046 454 Y CB 1.741 39.717 38.460 -0.806 0.000 1.316 454 Y HN -0.075 nan 8.280 nan 0.000 0.457 455 C N 2.767 121.621 119.300 -0.743 0.000 2.898 455 C HA 0.662 5.122 4.460 -0.000 0.000 0.304 455 C C -1.566 172.948 174.990 -0.793 0.000 1.237 455 C CA -0.609 58.124 59.018 -0.475 0.000 1.529 455 C CB 1.784 29.543 27.740 0.031 0.000 2.021 455 C HN 0.768 nan 8.230 nan 0.000 0.474 456 D N 0.593 120.802 120.400 -0.319 0.000 2.351 456 D HA 0.324 4.964 4.640 -0.000 0.000 0.235 456 D C 0.587 176.927 176.300 0.067 0.000 1.331 456 D CA 0.367 54.268 54.000 -0.165 0.000 0.959 456 D CB 0.797 41.547 40.800 -0.082 0.000 1.432 456 D HN 0.765 nan 8.370 nan 0.000 0.544 457 T N 2.102 116.720 114.554 0.106 0.000 13.157 457 T HA -0.322 4.028 4.350 -0.000 0.000 0.419 457 T C 0.704 175.466 174.700 0.103 0.000 1.441 457 T CA 2.204 64.388 62.100 0.141 0.000 2.364 457 T CB -1.035 67.934 68.868 0.168 0.000 2.813 457 T HN 0.593 nan 8.240 nan 0.000 0.644 458 D N 1.479 121.946 120.400 0.111 0.000 2.540 458 D HA 0.385 5.025 4.640 -0.000 0.000 0.229 458 D C 0.176 176.617 176.300 0.234 0.000 1.250 458 D CA 0.526 54.560 54.000 0.057 0.000 0.817 458 D CB 0.101 40.872 40.800 -0.048 0.000 1.060 458 D HN 0.760 nan 8.370 nan 0.000 0.508 459 S N 0.243 116.151 115.700 0.346 0.000 2.570 459 S HA 0.779 5.249 4.470 -0.000 0.000 0.286 459 S C -0.328 174.517 174.600 0.409 0.000 1.099 459 S CA -0.999 57.496 58.200 0.492 0.000 0.913 459 S CB 1.757 65.229 63.200 0.453 0.000 1.085 459 S HN 0.358 nan 8.310 nan 0.000 0.480 460 I N -0.827 120.025 120.570 0.471 0.000 2.647 460 I HA 0.620 4.790 4.170 -0.000 0.000 0.295 460 I C -1.148 175.274 176.117 0.508 0.000 1.078 460 I CA -0.989 60.475 61.300 0.273 0.000 1.048 460 I CB 1.958 39.974 38.000 0.027 0.000 1.239 460 I HN 0.768 nan 8.210 nan 0.000 0.421 461 H N 5.569 124.730 119.070 0.152 0.000 2.489 461 H HA 0.717 5.273 4.556 -0.000 0.000 0.343 461 H C -0.875 174.458 175.328 0.009 0.000 1.086 461 H CA -0.967 55.169 56.048 0.146 0.000 1.198 461 H CB 2.338 32.172 29.762 0.120 0.000 1.490 461 H HN 0.383 nan 8.280 nan 0.000 0.504 462 L N 1.338 122.654 121.223 0.155 0.000 2.279 462 L HA 0.441 4.781 4.340 -0.000 0.000 0.262 462 L C 0.526 177.376 176.870 -0.033 0.000 1.019 462 L CA -1.159 53.688 54.840 0.011 0.000 0.823 462 L CB 2.138 44.223 42.059 0.044 0.000 1.358 462 L HN 0.620 nan 8.230 nan 0.000 0.432 463 T N -1.686 112.842 114.554 -0.044 0.000 2.899 463 T HA 0.682 5.032 4.350 -0.000 0.000 0.284 463 T C 0.292 174.976 174.700 -0.026 0.000 1.004 463 T CA 0.152 62.253 62.100 0.002 0.000 1.043 463 T CB 1.521 70.445 68.868 0.094 0.000 1.013 463 T HN 1.214 nan 8.240 nan 0.000 0.518 464 G N 0.952 109.730 108.800 -0.037 0.000 2.795 464 G HA2 0.008 3.968 3.960 -0.000 0.000 0.664 464 G HA3 0.008 3.968 3.960 -0.000 0.000 0.664 464 G C 0.346 175.187 174.900 -0.099 0.000 1.381 464 G CA 0.340 45.411 45.100 -0.047 0.000 0.853 464 G HN 1.914 nan 8.290 nan 0.000 0.545 465 T N -2.925 111.578 114.554 -0.084 0.000 3.058 465 T HA 0.411 4.761 4.350 -0.000 0.000 0.278 465 T C 0.274 174.908 174.700 -0.109 0.000 0.974 465 T CA 0.649 62.683 62.100 -0.110 0.000 0.893 465 T CB 0.582 69.392 68.868 -0.097 0.000 1.138 465 T HN 0.560 nan 8.240 nan 0.000 0.529 466 E N 1.613 121.771 120.200 -0.071 0.000 2.301 466 E HA 0.409 4.759 4.350 -0.000 0.000 0.275 466 E C -0.132 176.446 176.600 -0.037 0.000 1.030 466 E CA -0.702 55.663 56.400 -0.058 0.000 0.852 466 E CB 1.588 31.265 29.700 -0.039 0.000 1.060 466 E HN 0.503 nan 8.360 nan 0.000 0.401 467 I N 4.616 125.170 120.570 -0.027 0.000 2.505 467 I HA 0.046 4.216 4.170 -0.000 0.000 0.287 467 I C -1.928 174.167 176.117 -0.038 0.000 1.104 467 I CA -1.621 59.700 61.300 0.035 0.000 1.387 467 I CB 0.139 38.177 38.000 0.063 0.000 1.404 467 I HN 0.068 nan 8.210 nan 0.000 0.528 468 P HA -0.097 nan 4.420 nan 0.000 0.261 468 P C 0.625 177.855 177.300 -0.116 0.000 1.183 468 P CA 0.172 63.198 63.100 -0.123 0.000 0.761 468 P CB 0.513 32.096 31.700 -0.195 0.000 0.785 469 D N 2.795 123.146 120.400 -0.081 0.000 2.133 469 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 469 D C 1.474 177.726 176.300 -0.080 0.000 0.997 469 D CA 1.659 55.620 54.000 -0.064 0.000 0.840 469 D CB 0.241 41.012 40.800 -0.047 0.000 0.947 469 D HN 0.211 nan 8.370 nan 0.000 0.452 470 V N 0.434 120.286 119.914 -0.104 0.000 2.867 470 V HA -0.160 3.960 4.120 -0.000 0.000 0.260 470 V C 2.233 178.240 176.094 -0.145 0.000 1.099 470 V CA 1.526 63.757 62.300 -0.115 0.000 1.122 470 V CB -1.101 30.646 31.823 -0.127 0.000 0.708 470 V HN 0.428 nan 8.190 nan 0.000 0.490 471 I N -4.586 115.873 120.570 -0.185 0.000 4.139 471 I HA 0.279 4.449 4.170 -0.000 0.000 0.335 471 I C 2.086 178.131 176.117 -0.119 0.000 1.327 471 I CA -0.037 61.131 61.300 -0.220 0.000 1.112 471 I CB -0.239 37.502 38.000 -0.432 0.000 1.058 471 I HN -0.070 nan 8.210 nan 0.000 0.396 472 K N 2.010 122.364 120.400 -0.076 0.000 2.077 472 K HA -0.230 4.090 4.320 -0.000 0.000 0.213 472 K C 1.377 178.001 176.600 0.040 0.000 1.051 472 K CA 2.489 58.773 56.287 -0.004 0.000 0.929 472 K CB -0.376 32.123 32.500 -0.002 0.000 0.715 472 K HN 0.483 nan 8.250 nan 0.000 0.451 473 D N 0.809 121.220 120.400 0.018 0.000 2.149 473 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 473 D C 1.681 178.020 176.300 0.066 0.000 0.990 473 D CA 1.273 55.301 54.000 0.046 0.000 0.839 473 D CB -0.156 40.651 40.800 0.011 0.000 0.948 473 D HN 0.465 nan 8.370 nan 0.000 0.460 474 I N -1.477 119.096 120.570 0.005 0.000 3.858 474 I HA 0.187 4.357 4.170 -0.000 0.000 0.325 474 I C -0.214 176.035 176.117 0.220 0.000 1.403 474 I CA -0.290 60.979 61.300 -0.053 0.000 1.169 474 I CB 0.304 38.261 38.000 -0.072 0.000 1.077 474 I HN -0.363 nan 8.210 nan 0.000 0.403 475 V N 1.936 122.020 119.914 0.283 0.000 2.513 475 V HA 0.535 4.655 4.120 -0.000 0.000 0.299 475 V C -0.720 175.591 176.094 0.362 0.000 1.035 475 V CA -0.238 62.277 62.300 0.359 0.000 0.889 475 V CB 1.798 33.790 31.823 0.283 0.000 0.988 475 V HN 0.369 nan 8.190 nan 0.000 0.440 476 D N 4.504 125.107 120.400 0.337 0.000 2.769 476 D HA 0.321 4.961 4.640 -0.000 0.000 0.219 476 D C -2.443 173.948 176.300 0.152 0.000 1.245 476 D CA -1.187 52.925 54.000 0.187 0.000 0.801 476 D CB 3.213 44.040 40.800 0.046 0.000 1.598 476 D HN 0.133 nan 8.370 nan 0.000 0.485 477 P HA -0.067 nan 4.420 nan 0.000 0.218 477 P C 0.502 177.829 177.300 0.045 0.000 1.149 477 P CA 1.847 64.992 63.100 0.076 0.000 0.817 477 P CB 0.283 32.012 31.700 0.048 0.000 0.785 478 K N -3.381 117.024 120.400 0.008 0.000 2.608 478 K HA 0.151 4.471 4.320 -0.000 0.000 0.214 478 K C 0.399 176.961 176.600 -0.064 0.000 1.469 478 K CA -0.410 55.867 56.287 -0.017 0.000 1.012 478 K CB 0.055 32.541 32.500 -0.023 0.000 1.211 478 K HN -0.172 nan 8.250 nan 0.000 0.627 479 K N 2.505 122.828 120.400 -0.129 0.000 2.453 479 K HA 0.025 4.345 4.320 -0.000 0.000 0.280 479 K C -0.106 176.390 176.600 -0.174 0.000 1.045 479 K CA -0.375 55.757 56.287 -0.258 0.000 1.059 479 K CB 0.322 32.473 32.500 -0.581 0.000 0.901 479 K HN 0.168 nan 8.250 nan 0.000 0.475 480 L N 5.098 126.242 121.223 -0.132 0.000 2.615 480 L HA 0.003 4.343 4.340 -0.000 0.000 0.284 480 L C 1.168 178.071 176.870 0.056 0.000 1.237 480 L CA 2.174 56.976 54.840 -0.063 0.000 0.905 480 L CB 0.129 42.110 42.059 -0.130 0.000 1.149 480 L HN 0.984 nan 8.230 nan 0.000 0.499 481 G N 2.188 111.007 108.800 0.031 0.000 2.205 481 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.261 481 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.261 481 G C 0.302 175.235 174.900 0.056 0.000 0.980 481 G CA 0.449 45.565 45.100 0.026 0.000 0.632 481 G HN 0.659 nan 8.290 nan 0.000 0.533 482 Y N -1.269 118.959 120.300 -0.119 0.000 2.408 482 Y HA 0.577 5.127 4.550 -0.000 0.000 0.324 482 Y C 0.774 176.606 175.900 -0.114 0.000 1.302 482 Y CA -1.342 56.730 58.100 -0.046 0.000 1.384 482 Y CB 0.665 39.158 38.460 0.056 0.000 1.367 482 Y HN 0.150 nan 8.280 nan 0.000 0.525 483 W N 0.450 121.879 121.300 0.215 0.000 2.375 483 W HA 0.625 5.285 4.660 -0.000 0.000 0.336 483 W C -0.725 175.967 176.519 0.288 0.000 1.160 483 W CA -0.492 56.983 57.345 0.216 0.000 1.266 483 W CB 1.046 30.599 29.460 0.155 0.000 1.195 483 W HN 0.374 nan 8.180 nan 0.000 0.599 484 A N 1.461 124.600 122.820 0.532 0.000 2.356 484 A HA 0.361 4.681 4.320 -0.000 0.000 0.310 484 A C -1.473 176.332 177.584 0.368 0.000 1.075 484 A CA -0.808 51.461 52.037 0.386 0.000 0.746 484 A CB 0.553 19.680 19.000 0.211 0.000 1.221 484 A HN 0.637 nan 8.150 nan 0.000 0.443 485 H N 2.115 121.247 119.070 0.103 0.000 3.145 485 H HA 0.157 4.713 4.556 -0.000 0.000 0.263 485 H C 0.718 175.944 175.328 -0.170 0.000 1.057 485 H CA 0.282 56.132 56.048 -0.329 0.000 1.477 485 H CB 0.461 30.072 29.762 -0.252 0.000 1.529 485 H HN 0.670 nan 8.280 nan 0.000 0.508 486 E N 2.867 122.944 120.200 -0.205 0.000 2.190 486 E HA 0.024 4.374 4.350 -0.000 0.000 0.191 486 E C 0.195 176.624 176.600 -0.285 0.000 0.978 486 E CA 0.960 57.263 56.400 -0.161 0.000 0.839 486 E CB 0.253 29.952 29.700 -0.001 0.000 0.787 486 E HN 0.688 nan 8.360 nan 0.000 0.473 487 S N -1.306 114.145 115.700 -0.414 0.000 2.656 487 S HA 0.407 4.877 4.470 -0.000 0.000 0.265 487 S C -0.813 173.684 174.600 -0.172 0.000 1.110 487 S CA -0.948 57.071 58.200 -0.302 0.000 0.821 487 S CB 1.939 65.091 63.200 -0.080 0.000 1.099 487 S HN -0.118 nan 8.310 nan 0.000 0.471 488 T N 2.028 116.570 114.554 -0.020 0.000 2.916 488 T HA 0.708 5.058 4.350 -0.000 0.000 0.298 488 T C -1.234 173.566 174.700 0.166 0.000 1.031 488 T CA -0.592 61.529 62.100 0.036 0.000 0.993 488 T CB 0.787 69.723 68.868 0.113 0.000 1.045 488 T HN 0.829 nan 8.240 nan 0.000 0.454 489 F N 0.420 120.427 119.950 0.095 0.000 2.508 489 F HA 0.713 5.240 4.527 -0.000 0.000 0.325 489 F C 1.064 176.762 175.800 -0.170 0.000 1.090 489 F CA -1.635 56.292 58.000 -0.122 0.000 0.945 489 F CB 1.492 40.441 39.000 -0.085 0.000 1.156 489 F HN 0.517 nan 8.300 nan 0.000 0.463 490 K N 1.503 121.693 120.400 -0.350 0.000 2.025 490 K HA 0.031 4.351 4.320 -0.000 0.000 0.207 490 K C 0.036 176.690 176.600 0.091 0.000 1.049 490 K CA 1.415 57.558 56.287 -0.240 0.000 0.933 490 K CB 0.207 32.414 32.500 -0.487 0.000 0.714 490 K HN 0.928 nan 8.250 nan 0.000 0.438 491 R N -1.643 118.938 120.500 0.135 0.000 2.764 491 R HA 0.714 5.054 4.340 -0.000 0.000 0.270 491 R C -1.723 174.669 176.300 0.153 0.000 1.014 491 R CA -0.940 55.265 56.100 0.174 0.000 0.904 491 R CB 1.772 32.040 30.300 -0.054 0.000 1.236 491 R HN 0.040 nan 8.270 nan 0.000 0.466 492 A N 0.797 123.711 122.820 0.156 0.000 2.581 492 A HA 0.763 5.083 4.320 -0.000 0.000 0.290 492 A C -1.649 176.023 177.584 0.146 0.000 1.119 492 A CA -0.902 51.110 52.037 -0.041 0.000 0.670 492 A CB 2.213 20.776 19.000 -0.728 0.000 1.280 492 A HN 0.703 nan 8.150 nan 0.000 0.425 493 K N 0.736 121.079 120.400 -0.096 0.000 2.651 493 K HA 0.494 4.814 4.320 -0.000 0.000 0.259 493 K C -2.327 174.240 176.600 -0.055 0.000 1.017 493 K CA -0.301 56.019 56.287 0.055 0.000 0.897 493 K CB 0.967 33.526 32.500 0.099 0.000 1.262 493 K HN 0.614 nan 8.250 nan 0.000 0.460 494 Y N 4.471 124.797 120.300 0.044 0.000 2.328 494 Y HA 0.278 4.828 4.550 -0.000 0.000 0.337 494 Y C 0.973 176.884 175.900 0.018 0.000 1.008 494 Y CA -0.643 57.468 58.100 0.018 0.000 1.129 494 Y CB 1.330 39.700 38.460 -0.151 0.000 1.185 494 Y HN 0.460 nan 8.280 nan 0.000 0.476 495 L N 1.865 123.157 121.223 0.116 0.000 2.262 495 L HA 0.329 4.669 4.340 -0.000 0.000 0.197 495 L C 0.860 177.739 176.870 0.016 0.000 1.073 495 L CA 0.664 55.489 54.840 -0.025 0.000 0.800 495 L CB 0.178 42.091 42.059 -0.244 0.000 0.987 495 L HN 0.520 nan 8.230 nan 0.000 0.470 496 R N -1.342 119.193 120.500 0.057 0.000 2.870 496 R HA 0.328 4.668 4.340 -0.000 0.000 0.262 496 R C -1.059 175.341 176.300 0.166 0.000 1.112 496 R CA -0.807 55.341 56.100 0.080 0.000 0.976 496 R CB 1.158 31.488 30.300 0.051 0.000 1.261 496 R HN -0.011 nan 8.270 nan 0.000 0.453 497 Q N 1.752 121.674 119.800 0.204 0.000 2.300 497 Q HA 0.069 4.409 4.340 -0.000 0.000 0.280 497 Q C -0.534 175.670 176.000 0.339 0.000 1.033 497 Q CA 0.529 56.549 55.803 0.361 0.000 0.903 497 Q CB 0.421 29.302 28.738 0.237 0.000 1.195 497 Q HN 0.452 nan 8.270 nan 0.000 0.386 498 K N -0.384 120.322 120.400 0.510 0.000 3.274 498 K HA -0.168 4.152 4.320 -0.000 0.000 0.300 498 K C -0.766 175.944 176.600 0.182 0.000 1.230 498 K CA 1.061 57.573 56.287 0.375 0.000 0.884 498 K CB -1.664 30.990 32.500 0.256 0.000 1.242 498 K HN 0.628 nan 8.250 nan 0.000 0.467 499 T N 0.804 115.472 114.554 0.191 0.000 3.009 499 T HA 0.503 4.853 4.350 -0.000 0.000 0.346 499 T C -0.927 173.884 174.700 0.185 0.000 1.092 499 T CA -0.704 61.471 62.100 0.124 0.000 1.080 499 T CB 0.270 69.212 68.868 0.123 0.000 1.037 499 T HN 0.304 nan 8.240 nan 0.000 0.487 500 Y N 1.256 121.510 120.300 -0.077 0.000 2.713 500 Y HA 0.789 5.339 4.550 -0.000 0.000 0.335 500 Y C -1.833 173.642 175.900 -0.708 0.000 1.222 500 Y CA -2.021 55.860 58.100 -0.364 0.000 1.061 500 Y CB 0.946 38.880 38.460 -0.876 0.000 1.314 500 Y HN 0.529 nan 8.280 nan 0.000 0.453 501 I N -0.122 120.026 120.570 -0.704 0.000 2.828 501 I HA 0.853 5.023 4.170 -0.000 0.000 0.302 501 I C -1.489 174.273 176.117 -0.593 0.000 1.101 501 I CA -1.177 59.588 61.300 -0.892 0.000 1.031 501 I CB 2.674 39.907 38.000 -1.278 0.000 1.231 501 I HN 0.841 nan 8.210 nan 0.000 0.427 502 Q N 2.050 121.567 119.800 -0.472 0.000 2.511 502 Q HA 0.440 4.780 4.340 -0.000 0.000 0.289 502 Q C -1.848 174.133 176.000 -0.031 0.000 1.021 502 Q CA -0.898 54.734 55.803 -0.284 0.000 0.785 502 Q CB 2.855 31.362 28.738 -0.386 0.000 1.472 502 Q HN 0.538 nan 8.270 nan 0.000 0.411 503 D N 1.694 122.133 120.400 0.064 0.000 2.462 503 D HA 0.337 4.977 4.640 -0.000 0.000 0.249 503 D C -0.906 175.337 176.300 -0.095 0.000 1.117 503 D CA -0.221 53.812 54.000 0.056 0.000 0.900 503 D CB 0.799 41.613 40.800 0.023 0.000 1.039 503 D HN 0.287 nan 8.370 nan 0.000 0.516 504 I N 1.579 122.111 120.570 -0.063 0.000 2.581 504 I HA 0.082 4.252 4.170 -0.000 0.000 0.288 504 I C 0.277 176.311 176.117 -0.138 0.000 1.047 504 I CA -0.391 60.868 61.300 -0.070 0.000 1.374 504 I CB 0.258 38.266 38.000 0.013 0.000 1.423 504 I HN 0.162 nan 8.210 nan 0.000 0.549 505 Y N 5.765 126.041 120.300 -0.041 0.000 2.531 505 Y HA 0.334 4.884 4.550 -0.000 0.000 0.347 505 Y C 0.172 176.086 175.900 0.023 0.000 1.024 505 Y CA -0.264 57.782 58.100 -0.090 0.000 1.306 505 Y CB 0.261 38.602 38.460 -0.198 0.000 1.149 505 Y HN 0.279 nan 8.280 nan 0.000 0.527 506 M N 4.689 124.426 119.600 0.229 0.000 2.456 506 M HA 0.391 4.871 4.480 -0.000 0.000 0.324 506 M C -0.649 175.765 176.300 0.191 0.000 1.124 506 M CA -0.998 54.401 55.300 0.164 0.000 0.959 506 M CB 2.171 34.834 32.600 0.105 0.000 1.692 506 M HN 0.571 nan 8.290 nan 0.000 0.444 507 K N 0.402 120.877 120.400 0.125 0.000 2.371 507 K HA 0.575 4.895 4.320 -0.000 0.000 0.251 507 K C -0.914 175.717 176.600 0.052 0.000 0.934 507 K CA -0.746 55.597 56.287 0.093 0.000 0.798 507 K CB 2.632 35.180 32.500 0.080 0.000 1.204 507 K HN 0.656 nan 8.250 nan 0.000 0.427 508 E N 3.150 123.371 120.200 0.035 0.000 2.028 508 E HA 0.207 4.557 4.350 -0.000 0.000 0.266 508 E C -1.313 175.294 176.600 0.012 0.000 0.962 508 E CA -0.719 55.694 56.400 0.021 0.000 0.784 508 E CB 1.077 30.787 29.700 0.017 0.000 1.114 508 E HN 0.442 nan 8.360 nan 0.000 0.414 509 V N 4.090 124.010 119.914 0.011 0.000 2.628 509 V HA 0.186 4.306 4.120 -0.000 0.000 0.306 509 V C -0.190 175.905 176.094 0.002 0.000 1.045 509 V CA -0.738 61.565 62.300 0.005 0.000 0.905 509 V CB 1.811 33.637 31.823 0.005 0.000 0.997 509 V HN 0.779 nan 8.190 nan 0.000 0.436 510 D N 3.510 123.909 120.400 -0.001 0.000 2.746 510 D HA -0.170 4.470 4.640 -0.000 0.000 0.236 510 D C 1.327 177.626 176.300 -0.002 0.000 1.129 510 D CA 1.690 55.688 54.000 -0.002 0.000 0.691 510 D CB -1.212 39.585 40.800 -0.004 0.000 1.077 510 D HN 1.360 nan 8.370 nan 0.000 0.432 511 G N -0.820 107.980 108.800 -0.001 0.000 2.530 511 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.247 511 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.247 511 G C 0.729 175.630 174.900 0.002 0.000 1.067 511 G CA 1.301 46.401 45.100 -0.000 0.000 0.650 511 G HN 0.560 nan 8.290 nan 0.000 0.531 512 K N -0.367 120.034 120.400 0.002 0.000 2.140 512 K HA 0.686 5.006 4.320 -0.000 0.000 0.237 512 K C -0.031 176.574 176.600 0.009 0.000 1.045 512 K CA -0.547 55.742 56.287 0.004 0.000 0.896 512 K CB 0.722 33.223 32.500 0.001 0.000 1.122 512 K HN 0.152 nan 8.250 nan 0.000 0.503 513 L N 2.208 123.438 121.223 0.011 0.000 2.318 513 L HA 0.273 4.613 4.340 -0.000 0.000 0.277 513 L C -0.641 176.240 176.870 0.019 0.000 1.008 513 L CA -0.765 54.086 54.840 0.020 0.000 0.846 513 L CB 1.409 43.481 42.059 0.022 0.000 1.220 513 L HN 0.404 nan 8.230 nan 0.000 0.423 514 V N 0.101 120.028 119.914 0.021 0.000 3.177 514 V HA 0.599 4.719 4.120 -0.000 0.000 0.319 514 V C -0.214 175.894 176.094 0.024 0.000 1.125 514 V CA -0.975 61.334 62.300 0.015 0.000 1.029 514 V CB 1.792 33.619 31.823 0.006 0.000 1.119 514 V HN 0.528 nan 8.190 nan 0.000 0.452 515 E N 1.055 121.258 120.200 0.005 0.000 2.384 515 E HA 0.568 4.918 4.350 -0.000 0.000 0.266 515 E C 0.387 176.995 176.600 0.013 0.000 1.012 515 E CA 1.024 57.426 56.400 0.002 0.000 0.901 515 E CB 0.768 30.435 29.700 -0.054 0.000 0.967 515 E HN 1.099 nan 8.360 nan 0.000 0.435 516 G N 0.489 109.326 108.800 0.062 0.000 3.175 516 G HA2 0.655 4.615 3.960 -0.000 0.000 0.255 516 G HA3 0.655 4.615 3.960 -0.000 0.000 0.255 516 G C -0.779 174.141 174.900 0.035 0.000 1.352 516 G CA -0.368 44.777 45.100 0.074 0.000 1.037 516 G HN 0.557 nan 8.290 nan 0.000 0.556 517 S N -1.521 114.168 115.700 -0.019 0.000 2.697 517 S HA 0.603 5.073 4.470 -0.000 0.000 0.289 517 S C -2.474 171.863 174.600 -0.438 0.000 1.149 517 S CA -1.153 56.940 58.200 -0.179 0.000 0.850 517 S CB 2.016 65.170 63.200 -0.076 0.000 1.151 517 S HN 0.162 nan 8.310 nan 0.000 0.491 518 P HA -0.023 nan 4.420 nan 0.000 0.223 518 P C 0.342 177.546 177.300 -0.159 0.000 1.144 518 P CA 1.080 63.759 63.100 -0.702 0.000 0.783 518 P CB -0.000 31.385 31.700 -0.524 0.000 0.771 519 D N -0.170 120.176 120.400 -0.089 0.000 2.154 519 D HA -0.066 4.574 4.640 -0.000 0.000 0.211 519 D C 0.375 176.695 176.300 0.034 0.000 0.977 519 D CA 1.366 55.360 54.000 -0.011 0.000 0.869 519 D CB -0.396 40.390 40.800 -0.022 0.000 1.022 519 D HN 0.332 nan 8.370 nan 0.000 0.461 520 D N 0.020 120.444 120.400 0.039 0.000 2.483 520 D HA 0.139 4.779 4.640 -0.000 0.000 0.281 520 D C -0.641 175.715 176.300 0.093 0.000 1.174 520 D CA -0.837 53.183 54.000 0.033 0.000 0.938 520 D CB -0.677 40.129 40.800 0.010 0.000 1.002 520 D HN 0.255 nan 8.370 nan 0.000 0.501 521 Y N -1.384 118.907 120.300 -0.014 0.000 2.524 521 Y HA 0.681 5.231 4.550 -0.000 0.000 0.344 521 Y C 0.680 176.610 175.900 0.051 0.000 1.012 521 Y CA -0.827 57.297 58.100 0.039 0.000 1.068 521 Y CB 2.045 40.570 38.460 0.109 0.000 1.249 521 Y HN -0.008 nan 8.280 nan 0.000 0.468 522 T N -2.780 111.745 114.554 -0.048 0.000 2.966 522 T HA 0.349 4.699 4.350 -0.000 0.000 0.254 522 T C -0.501 174.206 174.700 0.012 0.000 0.961 522 T CA 0.165 62.174 62.100 -0.152 0.000 0.915 522 T CB 0.134 68.962 68.868 -0.065 0.000 1.186 522 T HN 0.576 nan 8.240 nan 0.000 0.505 523 D N 0.076 120.600 120.400 0.207 0.000 2.531 523 D HA 0.638 5.278 4.640 -0.000 0.000 0.244 523 D C -1.252 175.219 176.300 0.286 0.000 1.090 523 D CA -0.656 53.465 54.000 0.203 0.000 0.989 523 D CB 1.961 42.829 40.800 0.114 0.000 1.433 523 D HN 0.199 nan 8.370 nan 0.000 0.492 524 I N 1.002 121.676 120.570 0.172 0.000 2.439 524 I HA 0.206 4.376 4.170 -0.000 0.000 0.285 524 I C -0.335 175.822 176.117 0.068 0.000 1.021 524 I CA -0.700 60.651 61.300 0.086 0.000 1.091 524 I CB 1.549 39.572 38.000 0.037 0.000 1.242 524 I HN -0.003 nan 8.210 nan 0.000 0.439 525 K N 6.662 127.094 120.400 0.053 0.000 2.183 525 K HA 0.330 4.650 4.320 -0.000 0.000 0.274 525 K C -1.262 175.397 176.600 0.098 0.000 1.009 525 K CA -0.439 55.888 56.287 0.067 0.000 0.888 525 K CB 1.197 33.717 32.500 0.033 0.000 1.078 525 K HN 0.406 nan 8.250 nan 0.000 0.459 526 F N 4.581 124.504 119.950 -0.046 0.000 2.313 526 F HA 0.246 4.773 4.527 -0.000 0.000 0.369 526 F C -0.575 175.153 175.800 -0.120 0.000 1.109 526 F CA -0.417 57.544 58.000 -0.066 0.000 1.132 526 F CB 0.507 39.482 39.000 -0.042 0.000 1.291 526 F HN 0.474 nan 8.300 nan 0.000 0.496 527 S N 4.695 120.051 115.700 -0.574 0.000 2.593 527 S HA 0.899 5.369 4.470 -0.000 0.000 0.297 527 S C -0.983 173.059 174.600 -0.929 0.000 1.112 527 S CA -0.739 57.100 58.200 -0.602 0.000 1.043 527 S CB 1.959 64.961 63.200 -0.330 0.000 1.054 527 S HN 0.420 nan 8.310 nan 0.000 0.516 528 V N 1.852 121.293 119.914 -0.787 0.000 2.656 528 V HA 0.596 4.716 4.120 -0.000 0.000 0.307 528 V C -0.893 174.806 176.094 -0.660 0.000 1.051 528 V CA -0.814 60.972 62.300 -0.856 0.000 0.893 528 V CB 2.007 33.364 31.823 -0.777 0.000 0.999 528 V HN 0.844 nan 8.190 nan 0.000 0.426 529 K N 2.805 122.725 120.400 -0.799 0.000 2.559 529 K HA 0.612 4.932 4.320 -0.000 0.000 0.249 529 K C -1.223 175.132 176.600 -0.409 0.000 0.958 529 K CA -0.134 55.752 56.287 -0.669 0.000 0.901 529 K CB 1.585 33.377 32.500 -1.180 0.000 1.124 529 K HN 0.796 nan 8.250 nan 0.000 0.437 530 C N 1.697 120.885 119.300 -0.186 0.000 2.701 530 C HA 0.633 5.093 4.460 -0.000 0.000 0.336 530 C C -0.109 174.918 174.990 0.062 0.000 1.123 530 C CA -0.699 58.325 59.018 0.011 0.000 1.326 530 C CB 0.754 28.579 27.740 0.143 0.000 1.833 530 C HN 0.914 nan 8.230 nan 0.000 0.473 531 A N 3.725 126.622 122.820 0.128 0.000 2.540 531 A HA 0.430 4.750 4.320 -0.000 0.000 0.264 531 A C 1.490 179.175 177.584 0.169 0.000 1.080 531 A CA 1.333 53.451 52.037 0.135 0.000 0.776 531 A CB -0.893 18.197 19.000 0.150 0.000 1.011 531 A HN 2.788 nan 8.150 nan 0.000 0.514 532 G N 1.749 110.578 108.800 0.049 0.000 2.176 532 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.252 532 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.252 532 G C 0.068 174.781 174.900 -0.312 0.000 1.024 532 G CA 0.482 45.562 45.100 -0.032 0.000 0.755 532 G HN 0.981 nan 8.290 nan 0.000 0.507 533 M N 1.904 121.300 119.600 -0.340 0.000 2.300 533 M HA 0.512 4.992 4.480 -0.000 0.000 0.348 533 M C 1.146 177.272 176.300 -0.291 0.000 1.151 533 M CA -0.137 54.844 55.300 -0.532 0.000 1.046 533 M CB 1.104 33.467 32.600 -0.395 0.000 1.647 533 M HN 0.436 nan 8.290 nan 0.000 0.451 534 T N -0.387 114.005 114.554 -0.270 0.000 2.849 534 T HA 0.191 4.541 4.350 -0.000 0.000 0.284 534 T C 0.703 175.342 174.700 -0.102 0.000 1.004 534 T CA -0.747 61.265 62.100 -0.146 0.000 1.021 534 T CB 0.812 69.614 68.868 -0.110 0.000 1.013 534 T HN 0.641 nan 8.240 nan 0.000 0.527 535 D N -0.017 120.344 120.400 -0.066 0.000 2.178 535 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 535 D C 1.835 178.123 176.300 -0.019 0.000 0.980 535 D CA 1.114 55.087 54.000 -0.044 0.000 0.842 535 D CB 0.046 40.830 40.800 -0.028 0.000 0.948 535 D HN 0.705 nan 8.370 nan 0.000 0.472 536 K N 0.718 121.111 120.400 -0.012 0.000 2.057 536 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 536 K C 2.220 178.840 176.600 0.034 0.000 1.050 536 K CA 0.624 56.920 56.287 0.015 0.000 0.935 536 K CB 0.009 32.521 32.500 0.021 0.000 0.715 536 K HN 0.064 nan 8.250 nan 0.000 0.439 537 I N 1.317 121.898 120.570 0.018 0.000 2.546 537 I HA -0.223 3.947 4.170 -0.000 0.000 0.255 537 I C 2.478 178.660 176.117 0.108 0.000 1.163 537 I CA 0.845 62.196 61.300 0.086 0.000 1.457 537 I CB -0.219 37.809 38.000 0.047 0.000 1.092 537 I HN 0.254 nan 8.210 nan 0.000 0.434 538 K N 2.219 122.633 120.400 0.024 0.000 2.032 538 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 538 K C 1.703 178.354 176.600 0.085 0.000 1.048 538 K CA 1.563 57.855 56.287 0.010 0.000 0.927 538 K CB -0.075 32.394 32.500 -0.051 0.000 0.712 538 K HN 0.206 nan 8.250 nan 0.000 0.441 539 K N 0.567 121.013 120.400 0.077 0.000 2.642 539 K HA -0.127 4.193 4.320 -0.000 0.000 0.194 539 K C 0.343 177.002 176.600 0.099 0.000 1.039 539 K CA 0.897 57.234 56.287 0.083 0.000 0.947 539 K CB -0.003 32.532 32.500 0.058 0.000 0.784 539 K HN 0.385 nan 8.250 nan 0.000 0.491 540 E N 0.368 120.655 120.200 0.144 0.000 2.758 540 E HA 0.086 4.436 4.350 -0.000 0.000 0.215 540 E C -0.925 175.817 176.600 0.237 0.000 0.985 540 E CA -0.145 56.372 56.400 0.195 0.000 1.102 540 E CB 1.147 30.994 29.700 0.244 0.000 1.042 540 E HN -0.077 nan 8.360 nan 0.000 0.480 541 V N 1.111 121.101 119.914 0.127 0.000 2.667 541 V HA 0.558 4.678 4.120 -0.000 0.000 0.308 541 V C 0.225 176.329 176.094 0.017 0.000 1.048 541 V CA -0.500 61.807 62.300 0.012 0.000 0.928 541 V CB 1.755 33.531 31.823 -0.079 0.000 1.004 541 V HN 0.275 nan 8.190 nan 0.000 0.444 542 T N 0.050 114.592 114.554 -0.019 0.000 2.840 542 T HA 0.629 4.979 4.350 -0.000 0.000 0.317 542 T C -0.722 173.994 174.700 0.026 0.000 1.401 542 T CA -0.608 61.427 62.100 -0.109 0.000 1.028 542 T CB 1.005 69.835 68.868 -0.065 0.000 1.317 542 T HN 0.119 nan 8.240 nan 0.000 0.495 543 F N 2.107 122.019 119.950 -0.064 0.000 2.535 543 F HA 0.313 4.840 4.527 -0.000 0.000 0.332 543 F C 2.049 177.876 175.800 0.045 0.000 1.208 543 F CA 1.057 59.081 58.000 0.040 0.000 1.330 543 F CB -0.095 38.909 39.000 0.007 0.000 1.167 543 F HN 1.023 nan 8.300 nan 0.000 0.597 544 E N -1.275 119.076 120.200 0.251 0.000 4.205 544 E HA -0.404 3.946 4.350 -0.000 0.000 0.310 544 E C 1.047 177.722 176.600 0.126 0.000 0.654 544 E CA 1.526 58.020 56.400 0.156 0.000 1.279 544 E CB -1.184 28.593 29.700 0.127 0.000 1.720 544 E HN 0.671 nan 8.360 nan 0.000 0.403 545 N N 0.246 119.030 118.700 0.139 0.000 2.454 545 N HA -0.013 4.727 4.740 -0.000 0.000 0.177 545 N C 0.131 175.732 175.510 0.150 0.000 1.049 545 N CA 0.004 53.148 53.050 0.156 0.000 0.887 545 N CB 0.211 38.793 38.487 0.159 0.000 1.095 545 N HN 0.109 nan 8.380 nan 0.000 0.446 546 F N 3.467 123.352 119.950 -0.109 0.000 2.494 546 F HA 0.285 4.812 4.527 -0.000 0.000 0.351 546 F C -0.374 175.357 175.800 -0.116 0.000 1.205 546 F CA -0.380 57.483 58.000 -0.227 0.000 1.125 546 F CB -0.357 38.456 39.000 -0.313 0.000 1.268 546 F HN 0.079 nan 8.300 nan 0.000 0.593 547 K N 3.489 123.668 120.400 -0.369 0.000 2.597 547 K HA 0.475 4.795 4.320 -0.000 0.000 0.282 547 K C -1.535 174.926 176.600 -0.231 0.000 0.975 547 K CA -1.157 54.927 56.287 -0.338 0.000 0.867 547 K CB 0.989 33.416 32.500 -0.121 0.000 1.465 547 K HN 0.051 nan 8.250 nan 0.000 0.417 548 V N 1.515 121.299 119.914 -0.217 0.000 2.843 548 V HA 0.090 4.210 4.120 -0.000 0.000 0.305 548 V C 1.539 177.593 176.094 -0.067 0.000 1.120 548 V CA 2.274 64.492 62.300 -0.137 0.000 1.254 548 V CB 0.153 31.912 31.823 -0.107 0.000 0.901 548 V HN 1.156 nan 8.190 nan 0.000 0.503 549 G N 4.287 113.054 108.800 -0.055 0.000 2.308 549 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.221 549 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.221 549 G C 0.173 175.063 174.900 -0.017 0.000 1.032 549 G CA 0.134 45.211 45.100 -0.040 0.000 0.623 549 G HN 1.032 nan 8.290 nan 0.000 0.506 550 F N 3.641 123.526 119.950 -0.108 0.000 2.580 550 F HA 0.405 4.932 4.527 -0.000 0.000 0.398 550 F C 0.654 176.408 175.800 -0.076 0.000 1.023 550 F CA 0.757 58.722 58.000 -0.058 0.000 1.188 550 F CB 0.501 39.487 39.000 -0.022 0.000 1.005 550 F HN 0.818 nan 8.300 nan 0.000 0.546 551 S N 6.588 121.869 115.700 -0.698 0.000 2.537 551 S HA 0.832 5.302 4.470 -0.000 0.000 0.271 551 S C -1.135 173.184 174.600 -0.468 0.000 1.148 551 S CA -1.245 56.652 58.200 -0.505 0.000 0.868 551 S CB 2.174 65.222 63.200 -0.254 0.000 1.115 551 S HN 0.866 nan 8.310 nan 0.000 0.461 552 R N 0.254 120.601 120.500 -0.254 0.000 2.663 552 R HA 0.401 4.741 4.340 -0.000 0.000 0.267 552 R C -1.481 174.814 176.300 -0.008 0.000 1.038 552 R CA -0.888 55.127 56.100 -0.142 0.000 0.886 552 R CB 1.953 32.156 30.300 -0.160 0.000 1.249 552 R HN 0.654 nan 8.270 nan 0.000 0.463 553 K N 2.436 122.835 120.400 -0.002 0.000 2.127 553 K HA 0.228 4.548 4.320 -0.000 0.000 0.261 553 K C 0.052 176.678 176.600 0.042 0.000 1.129 553 K CA 0.410 56.715 56.287 0.029 0.000 0.993 553 K CB 0.296 32.803 32.500 0.013 0.000 1.410 553 K HN 0.439 nan 8.250 nan 0.000 0.380 554 M N 1.377 121.018 119.600 0.068 0.000 2.783 554 M HA 0.087 4.567 4.480 -0.000 0.000 0.443 554 M C -0.161 176.161 176.300 0.037 0.000 1.265 554 M CA -0.139 55.192 55.300 0.052 0.000 0.844 554 M CB 0.939 33.571 32.600 0.052 0.000 1.596 554 M HN 0.030 nan 8.290 nan 0.000 0.546 555 K N 2.653 123.084 120.400 0.053 0.000 2.356 555 K HA 0.395 4.715 4.320 -0.000 0.000 0.243 555 K C -2.653 173.970 176.600 0.039 0.000 1.072 555 K CA -1.600 54.700 56.287 0.021 0.000 1.014 555 K CB 0.888 33.411 32.500 0.038 0.000 1.523 555 K HN -0.127 nan 8.250 nan 0.000 0.455 556 P HA -0.078 nan 4.420 nan 0.000 0.260 556 P C -1.179 176.145 177.300 0.041 0.000 1.172 556 P CA 0.513 63.637 63.100 0.040 0.000 0.760 556 P CB 0.447 32.166 31.700 0.031 0.000 0.773 557 K N 5.007 125.440 120.400 0.055 0.000 2.324 557 K HA 0.451 4.771 4.320 -0.000 0.000 0.253 557 K C -2.608 174.034 176.600 0.070 0.000 0.932 557 K CA -2.339 53.983 56.287 0.058 0.000 0.799 557 K CB 1.490 34.024 32.500 0.057 0.000 1.154 557 K HN 0.197 nan 8.250 nan 0.000 0.425 558 P HA 0.008 nan 4.420 nan 0.000 0.266 558 P C -1.059 176.281 177.300 0.066 0.000 1.195 558 P CA -0.199 62.956 63.100 0.092 0.000 0.768 558 P CB 0.551 32.305 31.700 0.089 0.000 0.838 559 V N 4.083 124.031 119.914 0.055 0.000 2.532 559 V HA 0.128 4.248 4.120 -0.000 0.000 0.294 559 V C -0.242 175.852 176.094 0.001 0.000 1.036 559 V CA -0.684 61.636 62.300 0.034 0.000 0.876 559 V CB 1.762 33.605 31.823 0.033 0.000 1.012 559 V HN 0.376 nan 8.190 nan 0.000 0.432 560 Q N 3.790 123.594 119.800 0.007 0.000 2.325 560 Q HA 0.317 4.657 4.340 -0.000 0.000 0.256 560 Q C -0.372 175.589 176.000 -0.066 0.000 1.142 560 Q CA 0.256 56.040 55.803 -0.032 0.000 0.902 560 Q CB 1.224 29.976 28.738 0.024 0.000 1.350 560 Q HN 0.576 nan 8.270 nan 0.000 0.449 561 V N 4.750 124.598 119.914 -0.111 0.000 2.919 561 V HA 0.395 4.515 4.120 -0.000 0.000 0.316 561 V C -2.221 173.783 176.094 -0.150 0.000 1.077 561 V CA -2.474 59.766 62.300 -0.101 0.000 0.977 561 V CB 1.894 33.674 31.823 -0.070 0.000 1.039 561 V HN 0.528 nan 8.190 nan 0.000 0.441 562 P HA 0.176 nan 4.420 nan 0.000 0.260 562 P C 0.894 178.102 177.300 -0.153 0.000 1.172 562 P CA 1.968 64.997 63.100 -0.119 0.000 0.760 562 P CB 0.294 31.951 31.700 -0.072 0.000 0.773 563 G N 2.070 110.755 108.800 -0.191 0.000 2.345 563 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.218 563 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.218 563 G C 0.437 175.009 174.900 -0.546 0.000 1.058 563 G CA 0.153 45.119 45.100 -0.224 0.000 0.632 563 G HN 0.943 nan 8.290 nan 0.000 0.508 564 G N -1.677 106.652 108.800 -0.784 0.000 2.565 564 G HA2 0.583 4.543 3.960 -0.000 0.000 0.142 564 G HA3 0.583 4.543 3.960 -0.000 0.000 0.142 564 G C -1.585 172.770 174.900 -0.908 0.000 1.181 564 G CA 0.608 44.793 45.100 -1.524 0.000 1.066 564 G HN 1.277 nan 8.290 nan 0.000 0.530 565 V N 0.214 119.586 119.914 -0.903 0.000 2.656 565 V HA 0.736 4.855 4.120 -0.000 0.000 0.307 565 V C -0.512 175.561 176.094 -0.035 0.000 1.051 565 V CA -0.606 61.505 62.300 -0.315 0.000 0.893 565 V CB 1.616 33.253 31.823 -0.311 0.000 0.999 565 V HN 0.634 nan 8.190 nan 0.000 0.426 566 V N 5.159 125.105 119.914 0.055 0.000 2.735 566 V HA 0.502 4.622 4.120 -0.000 0.000 0.310 566 V C -0.421 175.773 176.094 0.167 0.000 1.061 566 V CA -0.702 61.696 62.300 0.163 0.000 0.913 566 V CB 2.160 34.051 31.823 0.114 0.000 1.005 566 V HN 0.659 nan 8.190 nan 0.000 0.428 567 L N 4.656 125.996 121.223 0.194 0.000 2.261 567 L HA 0.532 4.872 4.340 -0.000 0.000 0.289 567 L C -0.551 176.384 176.870 0.108 0.000 1.059 567 L CA -0.422 54.500 54.840 0.137 0.000 0.816 567 L CB 1.103 43.221 42.059 0.099 0.000 1.191 567 L HN 0.347 nan 8.230 nan 0.000 0.431 568 V N 1.716 121.681 119.914 0.085 0.000 2.483 568 V HA 0.242 4.362 4.120 -0.000 0.000 0.295 568 V C -0.013 176.116 176.094 0.059 0.000 1.035 568 V CA -0.965 61.376 62.300 0.069 0.000 0.896 568 V CB 2.024 33.880 31.823 0.055 0.000 0.986 568 V HN 0.583 nan 8.190 nan 0.000 0.447 569 D N 3.409 123.840 120.400 0.052 0.000 2.401 569 D HA 0.139 4.779 4.640 -0.000 0.000 0.254 569 D C -0.278 176.048 176.300 0.044 0.000 1.192 569 D CA 0.461 54.489 54.000 0.047 0.000 0.885 569 D CB 1.413 42.234 40.800 0.036 0.000 1.147 569 D HN 0.586 nan 8.370 nan 0.000 0.478 570 D N 0.542 120.974 120.400 0.054 0.000 2.595 570 D HA 0.316 4.956 4.640 -0.000 0.000 0.268 570 D C -0.629 175.711 176.300 0.067 0.000 1.181 570 D CA -0.281 53.753 54.000 0.056 0.000 1.085 570 D CB 1.586 42.426 40.800 0.066 0.000 1.186 570 D HN 0.082 nan 8.370 nan 0.000 0.621 571 T N 0.740 115.334 114.554 0.067 0.000 2.794 571 T HA 0.366 4.716 4.350 -0.000 0.000 0.280 571 T C -0.486 174.290 174.700 0.126 0.000 0.987 571 T CA -0.440 61.700 62.100 0.066 0.000 0.993 571 T CB 0.595 69.471 68.868 0.012 0.000 0.939 571 T HN 0.182 nan 8.240 nan 0.000 0.449 572 F N 2.818 122.762 119.950 -0.008 0.000 2.436 572 F HA 0.610 5.137 4.527 -0.000 0.000 0.340 572 F C -0.263 175.545 175.800 0.013 0.000 1.113 572 F CA -0.484 57.529 58.000 0.022 0.000 1.022 572 F CB 1.254 40.289 39.000 0.059 0.000 1.128 572 F HN 0.452 nan 8.300 nan 0.000 0.466 573 T N 7.441 121.512 114.554 -0.803 0.000 2.991 573 T HA 0.445 4.795 4.350 -0.000 0.000 0.303 573 T C -0.331 173.980 174.700 -0.649 0.000 1.015 573 T CA -0.499 61.248 62.100 -0.589 0.000 1.007 573 T CB 1.136 69.841 68.868 -0.273 0.000 1.034 573 T HN 0.425 nan 8.240 nan 0.000 0.446 574 I N 4.882 125.201 120.570 -0.418 0.000 2.436 574 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 574 I C 0.777 176.791 176.117 -0.172 0.000 1.083 574 I CA -0.033 61.117 61.300 -0.252 0.000 1.372 574 I CB 0.191 38.117 38.000 -0.124 0.000 1.408 574 I HN 0.551 nan 8.210 nan 0.000 0.516 575 K N 0.000 120.317 120.400 -0.138 0.000 2.780 575 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 575 K CA 0.000 56.232 56.287 -0.091 0.000 0.838 575 K CB 0.000 32.451 32.500 -0.081 0.000 1.064 575 K HN 0.000 nan 8.250 nan 0.000 0.543