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 1xhx_1_B 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 0.000 177.304 177.300 0.006 0.000 1.155 5 P CA 0.000 63.104 63.100 0.007 0.000 0.800 5 P CB 0.000 31.702 31.700 0.004 0.000 0.726 6 R N 1.934 122.442 120.500 0.013 0.000 2.308 6 R HA 0.444 4.784 4.340 -0.000 0.000 0.305 6 R C 0.521 176.823 176.300 0.003 0.000 1.053 6 R CA -0.628 55.485 56.100 0.021 0.000 0.957 6 R CB 1.806 32.135 30.300 0.047 0.000 1.022 6 R HN 0.342 nan 8.270 nan 0.000 0.461 7 K N 2.329 122.739 120.400 0.017 0.000 2.136 7 K HA 0.282 4.602 4.320 -0.000 0.000 0.237 7 K C 0.106 176.691 176.600 -0.026 0.000 1.048 7 K CA 0.057 56.319 56.287 -0.042 0.000 0.880 7 K CB 0.532 33.024 32.500 -0.014 0.000 1.105 7 K HN 0.377 nan 8.250 nan 0.000 0.507 8 M N 0.786 120.277 119.600 -0.181 0.000 2.433 8 M HA 0.364 4.844 4.480 -0.000 0.000 0.290 8 M C -1.577 174.636 176.300 -0.146 0.000 1.173 8 M CA -0.735 54.562 55.300 -0.005 0.000 0.905 8 M CB 1.769 34.318 32.600 -0.086 0.000 1.692 8 M HN 0.379 nan 8.290 nan 0.000 0.462 9 Y N -0.507 119.923 120.300 0.215 0.000 2.545 9 Y HA 0.559 5.109 4.550 -0.000 0.000 0.348 9 Y C -0.070 175.953 175.900 0.205 0.000 1.002 9 Y CA -1.049 57.183 58.100 0.220 0.000 1.039 9 Y CB 2.331 40.975 38.460 0.306 0.000 1.271 9 Y HN 0.612 nan 8.280 nan 0.000 0.467 10 S N 2.035 117.897 115.700 0.269 0.000 2.466 10 S HA 0.538 5.008 4.470 -0.000 0.000 0.313 10 S C -0.794 173.816 174.600 0.016 0.000 1.078 10 S CA -0.494 57.768 58.200 0.102 0.000 1.115 10 S CB -0.944 62.252 63.200 -0.007 0.000 1.006 10 S HN 0.662 nan 8.310 nan 0.000 0.487 11 C N 3.539 122.712 119.300 -0.212 0.000 2.349 11 C HA 1.025 5.485 4.460 -0.000 0.000 0.361 11 C C 0.476 175.118 174.990 -0.581 0.000 1.189 11 C CA -0.662 58.061 59.018 -0.492 0.000 2.155 11 C CB 0.411 27.545 27.740 -1.010 0.000 2.336 11 C HN 0.988 nan 8.230 nan 0.000 0.540 12 A N 0.829 123.414 122.820 -0.391 0.000 2.565 12 A HA 0.748 5.068 4.320 -0.000 0.000 0.298 12 A C -1.319 176.253 177.584 -0.021 0.000 1.062 12 A CA -0.352 51.626 52.037 -0.099 0.000 0.723 12 A CB 0.581 19.543 19.000 -0.063 0.000 1.282 12 A HN 0.744 nan 8.150 nan 0.000 0.400 13 F N 1.035 121.019 119.950 0.057 0.000 2.538 13 F HA 0.612 5.138 4.527 -0.000 0.000 0.325 13 F C 0.328 176.003 175.800 -0.208 0.000 1.066 13 F CA -0.793 57.115 58.000 -0.153 0.000 0.946 13 F CB 1.992 40.845 39.000 -0.245 0.000 1.199 13 F HN 0.462 nan 8.300 nan 0.000 0.473 14 E N 1.624 121.683 120.200 -0.236 0.000 2.210 14 E HA 0.358 4.708 4.350 -0.000 0.000 0.266 14 E C -0.697 175.596 176.600 -0.512 0.000 0.883 14 E CA -0.332 55.800 56.400 -0.446 0.000 0.761 14 E CB 2.221 31.293 29.700 -1.047 0.000 1.156 14 E HN 0.709 nan 8.360 nan 0.000 0.412 15 T N -1.382 113.189 114.554 0.028 0.000 2.887 15 T HA 0.605 4.955 4.350 -0.000 0.000 0.292 15 T C 0.068 175.084 174.700 0.528 0.000 1.087 15 T CA -0.852 61.364 62.100 0.193 0.000 1.009 15 T CB 1.338 70.144 68.868 -0.104 0.000 1.203 15 T HN 0.259 nan 8.240 nan 0.000 0.518 16 T N -0.227 114.582 114.554 0.426 0.000 2.909 16 T HA 0.404 4.754 4.350 -0.000 0.000 0.289 16 T C 1.425 176.274 174.700 0.250 0.000 1.005 16 T CA -0.218 62.051 62.100 0.282 0.000 1.084 16 T CB 0.887 69.852 68.868 0.163 0.000 0.975 16 T HN 0.918 nan 8.240 nan 0.000 0.509 17 T N -1.514 113.153 114.554 0.188 0.000 3.169 17 T HA 0.128 4.478 4.350 -0.000 0.000 0.250 17 T C 0.521 175.286 174.700 0.110 0.000 1.111 17 T CA -0.477 61.718 62.100 0.159 0.000 1.010 17 T CB -0.158 68.790 68.868 0.133 0.000 0.984 17 T HN 0.323 nan 8.240 nan 0.000 0.537 18 K N 1.892 122.348 120.400 0.094 0.000 2.379 18 K HA 0.237 4.557 4.320 -0.000 0.000 0.284 18 K C 1.026 177.662 176.600 0.059 0.000 1.044 18 K CA -0.189 56.135 56.287 0.061 0.000 0.974 18 K CB 1.572 34.098 32.500 0.044 0.000 0.962 18 K HN 0.021 nan 8.250 nan 0.000 0.474 19 V N 2.580 122.519 119.914 0.042 0.000 3.141 19 V HA -0.176 3.944 4.120 -0.000 0.000 0.265 19 V C 1.054 177.158 176.094 0.017 0.000 1.126 19 V CA 1.476 63.793 62.300 0.028 0.000 1.141 19 V CB -0.602 31.234 31.823 0.021 0.000 0.743 19 V HN 0.666 nan 8.190 nan 0.000 0.492 20 E N -0.480 119.733 120.200 0.021 0.000 2.399 20 E HA 0.080 4.430 4.350 -0.000 0.000 0.205 20 E C 0.637 177.251 176.600 0.023 0.000 0.906 20 E CA 0.224 56.633 56.400 0.015 0.000 0.998 20 E CB 0.170 29.877 29.700 0.012 0.000 1.002 20 E HN 0.439 nan 8.360 nan 0.000 0.501 21 D N 0.374 120.795 120.400 0.035 0.000 2.863 21 D HA 0.133 4.773 4.640 -0.000 0.000 0.323 21 D C -1.415 174.935 176.300 0.083 0.000 1.286 21 D CA -0.425 53.604 54.000 0.048 0.000 0.921 21 D CB 0.193 41.014 40.800 0.034 0.000 1.024 21 D HN 0.112 nan 8.370 nan 0.000 0.505 22 C N 3.848 123.201 119.300 0.089 0.000 2.373 22 C HA 0.762 5.222 4.460 -0.000 0.000 0.354 22 C C -0.197 174.930 174.990 0.228 0.000 1.249 22 C CA -0.250 58.859 59.018 0.152 0.000 1.784 22 C CB -1.566 26.211 27.740 0.063 0.000 2.408 22 C HN 0.681 nan 8.230 nan 0.000 0.542 23 R N 3.714 124.410 120.500 0.327 0.000 2.709 23 R HA 0.506 4.846 4.340 -0.000 0.000 0.270 23 R C -2.015 174.365 176.300 0.133 0.000 1.038 23 R CA -0.896 55.382 56.100 0.297 0.000 0.872 23 R CB 0.406 30.819 30.300 0.188 0.000 1.259 23 R HN 0.282 nan 8.270 nan 0.000 0.473 24 V N 2.833 122.692 119.914 -0.091 0.000 2.521 24 V HA 0.104 4.224 4.120 -0.000 0.000 0.286 24 V C 0.591 176.661 176.094 -0.040 0.000 1.034 24 V CA 0.092 62.183 62.300 -0.349 0.000 1.045 24 V CB 0.381 31.767 31.823 -0.728 0.000 0.974 24 V HN 0.879 nan 8.190 nan 0.000 0.480 25 W N 3.673 124.928 121.300 -0.075 0.000 3.008 25 W HA 0.768 5.428 4.660 -0.000 0.000 0.355 25 W C -0.171 176.381 176.519 0.055 0.000 1.095 25 W CA 0.116 57.477 57.345 0.027 0.000 1.738 25 W CB 0.248 29.741 29.460 0.055 0.000 1.091 25 W HN 0.620 nan 8.180 nan 0.000 0.574 26 A N 1.641 124.209 122.820 -0.421 0.000 2.565 26 A HA 0.597 4.917 4.320 -0.000 0.000 0.298 26 A C -2.000 175.437 177.584 -0.246 0.000 1.062 26 A CA -0.602 51.176 52.037 -0.432 0.000 0.723 26 A CB 0.650 19.111 19.000 -0.897 0.000 1.282 26 A HN 0.442 nan 8.150 nan 0.000 0.400 27 Y N -0.348 119.844 120.300 -0.180 0.000 2.638 27 Y HA 0.926 5.476 4.550 -0.000 0.000 0.339 27 Y C -0.100 175.696 175.900 -0.174 0.000 1.084 27 Y CA -1.281 56.755 58.100 -0.107 0.000 1.068 27 Y CB 1.225 39.620 38.460 -0.107 0.000 1.294 27 Y HN 1.624 nan 8.280 nan 0.000 0.480 28 G N 1.195 110.062 108.800 0.112 0.000 2.750 28 G HA2 0.484 4.444 3.960 -0.000 0.000 0.298 28 G HA3 0.484 4.444 3.960 -0.000 0.000 0.298 28 G C -2.514 172.409 174.900 0.039 0.000 1.412 28 G CA -0.752 44.318 45.100 -0.051 0.000 1.078 28 G HN 1.126 nan 8.290 nan 0.000 0.573 29 Y N 0.031 120.350 120.300 0.031 0.000 2.512 29 Y HA 0.890 5.440 4.550 -0.000 0.000 0.348 29 Y C -0.666 175.298 175.900 0.107 0.000 0.990 29 Y CA -2.457 55.646 58.100 0.005 0.000 1.033 29 Y CB 2.186 40.494 38.460 -0.254 0.000 1.259 29 Y HN 0.647 nan 8.280 nan 0.000 0.461 30 M N 3.342 123.242 119.600 0.500 0.000 2.378 30 M HA 0.381 4.860 4.480 -0.000 0.000 0.289 30 M C -1.790 174.726 176.300 0.359 0.000 1.136 30 M CA -0.560 54.980 55.300 0.401 0.000 0.917 30 M CB 2.161 34.821 32.600 0.100 0.000 1.669 30 M HN 1.021 nan 8.290 nan 0.000 0.461 31 N N 3.284 122.124 118.700 0.233 0.000 2.452 31 N HA 0.187 4.927 4.740 -0.000 0.000 0.266 31 N C 0.795 176.296 175.510 -0.016 0.000 1.175 31 N CA -0.126 52.807 53.050 -0.195 0.000 0.945 31 N CB 0.708 39.113 38.487 -0.137 0.000 1.063 31 N HN 0.674 nan 8.380 nan 0.000 0.472 32 I N 2.631 123.142 120.570 -0.098 0.000 2.286 32 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 32 I C 1.651 177.871 176.117 0.171 0.000 1.115 32 I CA 1.345 62.661 61.300 0.028 0.000 1.392 32 I CB -0.145 37.824 38.000 -0.051 0.000 1.065 32 I HN 0.715 nan 8.210 nan 0.000 0.418 33 E N -0.305 119.902 120.200 0.011 0.000 2.299 33 E HA -0.118 4.231 4.350 -0.000 0.000 0.193 33 E C 0.092 176.681 176.600 -0.018 0.000 0.998 33 E CA 0.449 56.843 56.400 -0.010 0.000 0.851 33 E CB 0.221 29.882 29.700 -0.066 0.000 0.795 33 E HN 0.241 nan 8.360 nan 0.000 0.492 34 D N -0.729 119.703 120.400 0.054 0.000 2.330 34 D HA 0.084 4.724 4.640 -0.000 0.000 0.249 34 D C -0.403 176.016 176.300 0.200 0.000 1.306 34 D CA -0.334 53.696 54.000 0.050 0.000 0.956 34 D CB 0.261 41.085 40.800 0.041 0.000 1.261 34 D HN 0.072 nan 8.370 nan 0.000 0.544 35 H N 1.058 120.147 119.070 0.032 0.000 2.568 35 H HA 0.022 4.578 4.556 -0.000 0.000 0.275 35 H C 1.482 176.868 175.328 0.096 0.000 1.028 35 H CA 0.544 56.616 56.048 0.041 0.000 1.173 35 H CB 0.402 30.158 29.762 -0.011 0.000 1.335 35 H HN 0.299 nan 8.280 nan 0.000 0.614 36 S N 0.054 115.896 115.700 0.236 0.000 2.486 36 S HA -0.078 4.392 4.470 -0.000 0.000 0.220 36 S C 0.940 175.723 174.600 0.305 0.000 1.011 36 S CA -0.249 58.099 58.200 0.247 0.000 0.921 36 S CB 0.307 63.596 63.200 0.147 0.000 0.785 36 S HN 0.400 nan 8.310 nan 0.000 0.517 37 E N 1.033 121.400 120.200 0.279 0.000 1.924 37 E HA 0.326 4.676 4.350 -0.000 0.000 0.261 37 E C -1.219 175.607 176.600 0.377 0.000 1.088 37 E CA -0.788 55.775 56.400 0.271 0.000 0.909 37 E CB 0.168 30.026 29.700 0.264 0.000 1.112 37 E HN 0.680 nan 8.360 nan 0.000 0.425 38 Y N 1.458 121.820 120.300 0.104 0.000 2.609 38 Y HA 0.727 5.277 4.550 -0.000 0.000 0.342 38 Y C -1.369 174.381 175.900 -0.250 0.000 1.058 38 Y CA -1.460 56.630 58.100 -0.018 0.000 1.055 38 Y CB 1.354 39.783 38.460 -0.051 0.000 1.292 38 Y HN 0.074 nan 8.280 nan 0.000 0.476 39 K N 2.123 122.146 120.400 -0.627 0.000 2.501 39 K HA 0.637 4.957 4.320 -0.000 0.000 0.252 39 K C -2.310 173.942 176.600 -0.580 0.000 0.934 39 K CA -0.583 55.246 56.287 -0.763 0.000 0.797 39 K CB 1.636 33.454 32.500 -1.136 0.000 1.270 39 K HN 0.875 nan 8.250 nan 0.000 0.431 40 I N 4.155 124.457 120.570 -0.446 0.000 2.521 40 I HA 0.413 4.583 4.170 -0.000 0.000 0.277 40 I C 0.289 176.051 176.117 -0.592 0.000 1.054 40 I CA -0.774 60.225 61.300 -0.502 0.000 1.117 40 I CB 1.774 39.572 38.000 -0.336 0.000 1.217 40 I HN 0.787 nan 8.210 nan 0.000 0.469 41 G N 3.399 111.412 108.800 -1.312 0.000 2.702 41 G HA2 0.286 4.246 3.960 -0.000 0.000 0.254 41 G HA3 0.286 4.246 3.960 -0.000 0.000 0.254 41 G C 0.290 174.871 174.900 -0.532 0.000 1.380 41 G CA -0.234 44.325 45.100 -0.901 0.000 1.042 41 G HN 0.638 nan 8.290 nan 0.000 0.557 42 N N -2.057 116.571 118.700 -0.121 0.000 2.142 42 N HA 0.080 4.820 4.740 -0.000 0.000 0.233 42 N C -0.377 175.236 175.510 0.172 0.000 1.335 42 N CA 0.266 53.348 53.050 0.054 0.000 0.837 42 N CB 0.522 39.066 38.487 0.096 0.000 1.238 42 N HN 0.477 nan 8.380 nan 0.000 0.501 43 S N 0.022 115.882 115.700 0.266 0.000 2.672 43 S HA 0.365 4.834 4.470 -0.000 0.000 0.291 43 S C 0.567 175.317 174.600 0.251 0.000 1.145 43 S CA -0.803 57.540 58.200 0.239 0.000 1.013 43 S CB 1.675 65.001 63.200 0.210 0.000 1.017 43 S HN 0.031 nan 8.310 nan 0.000 0.487 44 L N 2.066 123.365 121.223 0.126 0.000 2.187 44 L HA -0.045 4.295 4.340 -0.000 0.000 0.213 44 L C 1.538 178.416 176.870 0.012 0.000 1.100 44 L CA 2.002 56.847 54.840 0.008 0.000 0.765 44 L CB -0.745 41.273 42.059 -0.067 0.000 0.904 44 L HN 0.800 nan 8.230 nan 0.000 0.437 45 D N -0.652 119.850 120.400 0.170 0.000 2.178 45 D HA -0.213 4.427 4.640 -0.000 0.000 0.202 45 D C 1.900 178.278 176.300 0.131 0.000 0.974 45 D CA 1.283 55.432 54.000 0.250 0.000 0.841 45 D CB 0.203 41.203 40.800 0.333 0.000 0.953 45 D HN 0.630 nan 8.370 nan 0.000 0.478 46 E N -0.036 120.254 120.200 0.150 0.000 2.028 46 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 46 E C 2.029 178.649 176.600 0.035 0.000 0.984 46 E CA 0.438 56.932 56.400 0.157 0.000 0.800 46 E CB -0.176 29.700 29.700 0.294 0.000 0.758 46 E HN 0.120 nan 8.360 nan 0.000 0.448 47 F N 1.033 120.765 119.950 -0.363 0.000 2.095 47 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 47 F C 2.122 177.797 175.800 -0.207 0.000 1.104 47 F CA 1.450 59.090 58.000 -0.601 0.000 1.232 47 F CB -0.104 38.337 39.000 -0.931 0.000 0.987 47 F HN 0.088 nan 8.300 nan 0.000 0.475 48 M N 0.065 119.441 119.600 -0.372 0.000 2.374 48 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 48 M C 2.364 178.389 176.300 -0.457 0.000 1.067 48 M CA 1.249 56.138 55.300 -0.687 0.000 1.103 48 M CB -1.740 29.942 32.600 -1.529 0.000 1.402 48 M HN 0.363 nan 8.290 nan 0.000 0.444 49 A N -0.596 122.108 122.820 -0.193 0.000 1.855 49 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 49 A C 1.972 179.511 177.584 -0.077 0.000 1.191 49 A CA 1.344 53.359 52.037 -0.036 0.000 0.613 49 A CB -1.242 17.799 19.000 0.068 0.000 0.829 49 A HN 0.634 nan 8.150 nan 0.000 0.442 50 W N 1.076 122.208 121.300 -0.280 0.000 2.301 50 W HA -0.263 4.397 4.660 -0.000 0.000 0.325 50 W C 1.953 178.199 176.519 -0.454 0.000 1.250 50 W CA 2.760 59.902 57.345 -0.338 0.000 1.261 50 W CB -0.797 28.439 29.460 -0.373 0.000 1.157 50 W HN 0.110 nan 8.180 nan 0.000 0.473 51 V N 1.530 121.043 119.914 -0.668 0.000 2.370 51 V HA -0.364 3.756 4.120 -0.000 0.000 0.252 51 V C 2.352 178.077 176.094 -0.614 0.000 1.068 51 V CA 2.255 64.033 62.300 -0.870 0.000 1.061 51 V CB -1.111 30.285 31.823 -0.712 0.000 0.656 51 V HN 0.326 nan 8.190 nan 0.000 0.455 52 L N -1.201 119.783 121.223 -0.398 0.000 2.376 52 L HA -0.085 4.255 4.340 -0.000 0.000 0.219 52 L C 2.366 179.112 176.870 -0.207 0.000 1.133 52 L CA 1.228 55.939 54.840 -0.216 0.000 0.816 52 L CB -0.415 41.617 42.059 -0.045 0.000 0.933 52 L HN 0.322 nan 8.230 nan 0.000 0.449 53 K N -0.332 119.885 120.400 -0.305 0.000 2.172 53 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 53 K C 2.005 178.411 176.600 -0.324 0.000 1.040 53 K CA 1.006 57.145 56.287 -0.246 0.000 0.974 53 K CB -0.062 32.336 32.500 -0.170 0.000 0.857 53 K HN 0.138 nan 8.250 nan 0.000 0.464 54 V N 0.106 119.666 119.914 -0.589 0.000 2.660 54 V HA -0.239 3.881 4.120 -0.000 0.000 0.257 54 V C 0.636 176.532 176.094 -0.330 0.000 1.088 54 V CA 1.379 63.350 62.300 -0.549 0.000 1.106 54 V CB -1.165 30.027 31.823 -1.052 0.000 0.686 54 V HN 0.443 nan 8.190 nan 0.000 0.481 55 Q N -0.658 118.956 119.800 -0.310 0.000 2.461 55 Q HA -0.247 4.093 4.340 -0.000 0.000 0.273 55 Q C 0.481 176.420 176.000 -0.101 0.000 1.163 55 Q CA 0.524 56.236 55.803 -0.152 0.000 0.929 55 Q CB -1.839 26.842 28.738 -0.094 0.000 1.334 55 Q HN 1.080 nan 8.270 nan 0.000 0.499 56 A N -0.040 122.674 122.820 -0.177 0.000 2.452 56 A HA 0.602 4.922 4.320 -0.000 0.000 0.285 56 A C -0.479 177.075 177.584 -0.051 0.000 1.209 56 A CA -0.667 51.343 52.037 -0.045 0.000 0.940 56 A CB 0.889 19.951 19.000 0.103 0.000 1.440 56 A HN 0.155 nan 8.150 nan 0.000 0.480 57 D N 0.899 121.336 120.400 0.063 0.000 2.233 57 D HA 0.500 5.140 4.640 -0.000 0.000 0.240 57 D C -0.904 175.435 176.300 0.065 0.000 1.074 57 D CA 0.269 54.298 54.000 0.049 0.000 0.838 57 D CB 1.375 42.280 40.800 0.175 0.000 1.124 57 D HN 0.333 nan 8.370 nan 0.000 0.475 58 L N 2.233 123.408 121.223 -0.080 0.000 2.329 58 L HA 0.424 4.764 4.340 -0.000 0.000 0.279 58 L C -0.893 175.893 176.870 -0.139 0.000 1.014 58 L CA -0.967 53.871 54.840 -0.003 0.000 0.814 58 L CB 1.083 43.142 42.059 -0.000 0.000 1.257 58 L HN 0.270 nan 8.230 nan 0.000 0.424 59 Y N 1.905 122.259 120.300 0.090 0.000 2.331 59 Y HA 0.480 5.030 4.550 -0.000 0.000 0.334 59 Y C -0.557 175.301 175.900 -0.070 0.000 0.960 59 Y CA -0.351 57.825 58.100 0.126 0.000 1.130 59 Y CB 1.676 40.243 38.460 0.178 0.000 1.164 59 Y HN 0.284 nan 8.280 nan 0.000 0.458 60 F N 1.380 121.462 119.950 0.221 0.000 2.469 60 F HA 0.228 4.755 4.527 -0.000 0.000 0.332 60 F C 1.039 176.931 175.800 0.152 0.000 1.103 60 F CA -0.777 57.287 58.000 0.107 0.000 0.979 60 F CB 1.212 40.208 39.000 -0.006 0.000 1.137 60 F HN 0.609 nan 8.300 nan 0.000 0.463 61 H N 1.509 120.693 119.070 0.190 0.000 2.563 61 H HA 0.101 4.657 4.556 -0.000 0.000 0.272 61 H C 0.028 175.399 175.328 0.072 0.000 1.005 61 H CA 0.871 56.980 56.048 0.102 0.000 1.171 61 H CB 0.014 29.795 29.762 0.031 0.000 1.351 61 H HN 0.374 nan 8.280 nan 0.000 0.602 62 N N -0.155 118.578 118.700 0.055 0.000 2.725 62 N HA -0.059 4.681 4.740 -0.000 0.000 0.225 62 N C 0.572 176.066 175.510 -0.026 0.000 1.465 62 N CA -0.119 52.903 53.050 -0.047 0.000 0.830 62 N CB -0.566 37.884 38.487 -0.062 0.000 1.460 62 N HN 0.185 nan 8.380 nan 0.000 0.538 63 L N 1.713 122.930 121.223 -0.009 0.000 2.137 63 L HA -0.097 4.242 4.340 -0.000 0.000 0.213 63 L C 2.170 178.797 176.870 -0.405 0.000 1.085 63 L CA 2.004 56.794 54.840 -0.083 0.000 0.760 63 L CB -0.265 41.864 42.059 0.117 0.000 0.893 63 L HN 0.430 nan 8.230 nan 0.000 0.434 64 K N -1.665 118.418 120.400 -0.528 0.000 2.074 64 K HA -0.269 4.051 4.320 -0.000 0.000 0.209 64 K C 2.072 178.182 176.600 -0.816 0.000 1.048 64 K CA 2.024 57.617 56.287 -1.157 0.000 0.926 64 K CB -0.365 31.753 32.500 -0.637 0.000 0.713 64 K HN 0.341 nan 8.250 nan 0.000 0.444 65 F N 0.746 120.419 119.950 -0.462 0.000 2.025 65 F HA -0.061 4.466 4.527 -0.000 0.000 0.291 65 F C 2.144 177.881 175.800 -0.105 0.000 1.150 65 F CA 1.708 59.578 58.000 -0.216 0.000 1.166 65 F CB -0.833 38.105 39.000 -0.104 0.000 0.995 65 F HN 0.058 nan 8.300 nan 0.000 0.474 66 A N 0.276 123.063 122.820 -0.055 0.000 2.024 66 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 66 A C 2.378 179.842 177.584 -0.200 0.000 1.164 66 A CA 1.626 53.566 52.037 -0.161 0.000 0.643 66 A CB -1.916 16.620 19.000 -0.774 0.000 0.806 66 A HN 0.608 nan 8.150 nan 0.000 0.451 67 G N -0.500 108.084 108.800 -0.360 0.000 2.450 67 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.220 67 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.220 67 G C 1.688 176.606 174.900 0.030 0.000 1.130 67 G CA 1.374 46.378 45.100 -0.160 0.000 0.760 67 G HN 0.784 nan 8.290 nan 0.000 0.557 68 A N 0.716 123.432 122.820 -0.172 0.000 1.877 68 A HA 0.120 4.439 4.320 -0.000 0.000 0.216 68 A C 2.112 179.607 177.584 -0.149 0.000 1.186 68 A CA 1.414 53.384 52.037 -0.112 0.000 0.620 68 A CB -0.580 18.203 19.000 -0.362 0.000 0.822 68 A HN 0.295 nan 8.150 nan 0.000 0.443 69 F N -0.003 119.865 119.950 -0.137 0.000 2.269 69 F HA -0.071 4.456 4.527 -0.000 0.000 0.301 69 F C 2.005 177.817 175.800 0.020 0.000 1.082 69 F CA 0.949 58.893 58.000 -0.094 0.000 1.360 69 F CB -0.435 38.434 39.000 -0.217 0.000 1.041 69 F HN 0.145 nan 8.300 nan 0.000 0.512 70 I N -0.563 120.138 120.570 0.218 0.000 2.296 70 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 70 I C 2.292 178.471 176.117 0.103 0.000 1.087 70 I CA 0.572 61.975 61.300 0.171 0.000 1.393 70 I CB -0.353 37.717 38.000 0.116 0.000 1.093 70 I HN -0.033 nan 8.210 nan 0.000 0.421 71 I N 1.079 121.675 120.570 0.043 0.000 2.194 71 I HA -0.323 3.847 4.170 -0.000 0.000 0.246 71 I C 2.267 178.380 176.117 -0.006 0.000 1.093 71 I CA 1.638 62.891 61.300 -0.077 0.000 1.355 71 I CB -1.617 36.396 38.000 0.021 0.000 1.046 71 I HN 0.384 nan 8.210 nan 0.000 0.413 72 N N -0.144 118.574 118.700 0.030 0.000 2.104 72 N HA -0.243 4.497 4.740 -0.000 0.000 0.190 72 N C 1.801 177.371 175.510 0.100 0.000 1.024 72 N CA 1.505 54.566 53.050 0.019 0.000 0.853 72 N CB -0.318 38.143 38.487 -0.042 0.000 1.008 72 N HN 0.495 nan 8.380 nan 0.000 0.424 73 W N 1.992 123.282 121.300 -0.017 0.000 2.378 73 W HA -0.013 4.647 4.660 -0.000 0.000 0.313 73 W C 2.130 178.666 176.519 0.027 0.000 1.197 73 W CA 0.905 58.258 57.345 0.014 0.000 1.304 73 W CB -0.440 29.036 29.460 0.026 0.000 1.148 73 W HN -0.033 nan 8.180 nan 0.000 0.494 74 L N 0.515 121.946 121.223 0.347 0.000 2.187 74 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 74 L C 2.408 179.428 176.870 0.250 0.000 1.100 74 L CA 1.202 56.181 54.840 0.232 0.000 0.765 74 L CB -0.808 41.237 42.059 -0.023 0.000 0.904 74 L HN 0.009 nan 8.230 nan 0.000 0.437 75 E N 0.494 120.793 120.200 0.166 0.000 2.208 75 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 75 E C 1.480 178.110 176.600 0.051 0.000 0.988 75 E CA 0.767 57.267 56.400 0.167 0.000 0.828 75 E CB 0.085 29.859 29.700 0.125 0.000 0.763 75 E HN 0.495 nan 8.360 nan 0.000 0.478 76 R N 0.969 121.432 120.500 -0.061 0.000 2.568 76 R HA 0.189 4.529 4.340 -0.000 0.000 0.288 76 R C 0.200 176.339 176.300 -0.267 0.000 1.077 76 R CA -0.007 56.003 56.100 -0.150 0.000 1.102 76 R CB 0.226 30.417 30.300 -0.183 0.000 1.278 76 R HN -0.045 nan 8.270 nan 0.000 0.560 77 N N -0.246 118.347 118.700 -0.178 0.000 2.550 77 N HA 0.061 4.801 4.740 -0.000 0.000 0.277 77 N C 0.230 175.750 175.510 0.016 0.000 1.595 77 N CA 0.524 53.459 53.050 -0.192 0.000 0.888 77 N CB 1.761 39.879 38.487 -0.615 0.000 1.424 77 N HN 0.362 nan 8.380 nan 0.000 0.501 78 G N 0.356 109.146 108.800 -0.017 0.000 2.234 78 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 78 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 78 G C -0.042 174.774 174.900 -0.140 0.000 0.987 78 G CA 0.154 45.188 45.100 -0.111 0.000 0.625 78 G HN 0.294 nan 8.290 nan 0.000 0.532 79 F N 1.231 121.230 119.950 0.082 0.000 2.378 79 F HA 0.699 5.226 4.527 -0.000 0.000 0.325 79 F C 0.796 176.719 175.800 0.205 0.000 1.097 79 F CA 0.182 58.286 58.000 0.174 0.000 1.079 79 F CB 1.593 40.779 39.000 0.311 0.000 1.240 79 F HN 0.355 nan 8.300 nan 0.000 0.519 80 K N 0.296 120.889 120.400 0.321 0.000 2.578 80 K HA 0.256 4.576 4.320 -0.000 0.000 0.269 80 K C -1.769 174.636 176.600 -0.326 0.000 0.941 80 K CA -1.032 55.333 56.287 0.129 0.000 0.847 80 K CB 1.035 33.592 32.500 0.094 0.000 1.397 80 K HN 0.622 nan 8.250 nan 0.000 0.422 81 W N 2.715 123.570 121.300 -0.742 0.000 2.187 81 W HA 0.215 4.875 4.660 -0.000 0.000 0.348 81 W C -0.318 175.973 176.519 -0.380 0.000 1.282 81 W CA 1.944 58.770 57.345 -0.864 0.000 1.271 81 W CB 0.644 29.851 29.460 -0.421 0.000 1.170 81 W HN 0.757 nan 8.180 nan 0.000 0.583 82 S N 3.429 118.476 115.700 -1.089 0.000 2.582 82 S HA 0.439 4.909 4.470 -0.000 0.000 0.296 82 S C -0.014 173.863 174.600 -1.204 0.000 1.118 82 S CA -0.429 57.255 58.200 -0.860 0.000 0.947 82 S CB 0.568 63.543 63.200 -0.375 0.000 1.131 82 S HN 1.211 nan 8.310 nan 0.000 0.453 83 A N 2.564 124.658 122.820 -1.211 0.000 1.986 83 A HA 0.045 4.365 4.320 -0.000 0.000 0.220 83 A C 0.717 178.088 177.584 -0.356 0.000 1.171 83 A CA 1.490 53.103 52.037 -0.706 0.000 0.640 83 A CB -0.739 18.110 19.000 -0.253 0.000 0.811 83 A HN 0.890 nan 8.150 nan 0.000 0.451 84 D N -0.692 119.549 120.400 -0.265 0.000 2.312 84 D HA 0.396 5.035 4.640 -0.000 0.000 0.248 84 D C 0.349 176.594 176.300 -0.091 0.000 1.086 84 D CA 0.204 54.130 54.000 -0.122 0.000 0.948 84 D CB 0.799 41.554 40.800 -0.075 0.000 1.162 84 D HN 0.132 nan 8.370 nan 0.000 0.446 85 G N 1.124 109.946 108.800 0.036 0.000 2.741 85 G HA2 0.412 4.372 3.960 -0.000 0.000 0.301 85 G HA3 0.412 4.372 3.960 -0.000 0.000 0.301 85 G C -0.046 174.980 174.900 0.209 0.000 0.834 85 G CA -0.282 44.881 45.100 0.104 0.000 1.683 85 G HN 0.244 nan 8.290 nan 0.000 0.506 86 L N 2.902 124.173 121.223 0.080 0.000 2.325 86 L HA 0.369 4.709 4.340 -0.000 0.000 0.278 86 L C -2.098 174.815 176.870 0.073 0.000 1.023 86 L CA -2.375 52.521 54.840 0.093 0.000 0.811 86 L CB 2.530 44.591 42.059 0.004 0.000 1.249 86 L HN 0.177 nan 8.230 nan 0.000 0.431 87 P HA -0.118 nan 4.420 nan 0.000 0.264 87 P C -0.486 176.796 177.300 -0.030 0.000 1.173 87 P CA 0.421 63.542 63.100 0.036 0.000 0.761 87 P CB 0.159 31.876 31.700 0.028 0.000 0.794 88 N N 0.047 118.705 118.700 -0.069 0.000 2.669 88 N HA -0.155 4.585 4.740 -0.000 0.000 0.266 88 N C -0.637 174.798 175.510 -0.124 0.000 1.024 88 N CA 1.421 54.248 53.050 -0.373 0.000 0.766 88 N CB -0.872 37.288 38.487 -0.545 0.000 0.898 88 N HN 0.392 nan 8.380 nan 0.000 0.548 89 T N -0.295 114.441 114.554 0.303 0.000 2.626 89 T HA 0.711 5.061 4.350 -0.000 0.000 0.299 89 T C -1.484 173.464 174.700 0.413 0.000 1.181 89 T CA -0.441 61.825 62.100 0.276 0.000 1.053 89 T CB 1.489 70.361 68.868 0.006 0.000 1.566 89 T HN 0.322 nan 8.240 nan 0.000 0.486 90 Y N -0.297 120.050 120.300 0.078 0.000 2.573 90 Y HA 0.778 5.328 4.550 -0.000 0.000 0.328 90 Y C -1.534 174.245 175.900 -0.202 0.000 1.170 90 Y CA -1.191 56.897 58.100 -0.020 0.000 1.078 90 Y CB 0.604 39.081 38.460 0.028 0.000 1.341 90 Y HN 0.622 nan 8.280 nan 0.000 0.459 91 N N 0.624 119.310 118.700 -0.023 0.000 2.457 91 N HA 0.852 5.592 4.740 -0.000 0.000 0.290 91 N C -1.273 174.326 175.510 0.149 0.000 1.232 91 N CA 0.302 53.225 53.050 -0.212 0.000 0.852 91 N CB 2.327 40.676 38.487 -0.231 0.000 1.313 91 N HN 1.064 nan 8.380 nan 0.000 0.522 92 T N -1.695 113.012 114.554 0.256 0.000 2.821 92 T HA 0.584 4.934 4.350 -0.000 0.000 0.306 92 T C -0.965 173.842 174.700 0.179 0.000 1.313 92 T CA -0.720 61.526 62.100 0.244 0.000 1.012 92 T CB 0.495 69.539 68.868 0.293 0.000 1.298 92 T HN 0.317 nan 8.240 nan 0.000 0.502 93 I N 1.721 122.348 120.570 0.095 0.000 2.493 93 I HA 0.480 4.650 4.170 -0.000 0.000 0.279 93 I C -1.136 175.012 176.117 0.053 0.000 1.045 93 I CA -0.728 60.614 61.300 0.070 0.000 1.106 93 I CB 1.192 39.241 38.000 0.081 0.000 1.216 93 I HN 0.553 nan 8.210 nan 0.000 0.459 94 I N 5.071 125.614 120.570 -0.046 0.000 2.500 94 I HA 0.221 4.391 4.170 -0.000 0.000 0.286 94 I C 0.440 176.515 176.117 -0.070 0.000 1.063 94 I CA -0.505 60.703 61.300 -0.153 0.000 1.062 94 I CB 2.302 39.987 38.000 -0.525 0.000 1.223 94 I HN 0.536 nan 8.210 nan 0.000 0.435 95 S N 5.553 121.279 115.700 0.044 0.000 2.589 95 S HA 0.175 4.645 4.470 -0.000 0.000 0.265 95 S C 1.208 175.786 174.600 -0.037 0.000 1.342 95 S CA -0.337 57.875 58.200 0.019 0.000 1.005 95 S CB 1.311 64.576 63.200 0.108 0.000 0.909 95 S HN 0.821 nan 8.310 nan 0.000 0.555 96 R N 0.349 120.826 120.500 -0.038 0.000 2.152 96 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 96 R C 1.294 177.562 176.300 -0.053 0.000 1.117 96 R CA 1.286 57.355 56.100 -0.052 0.000 0.981 96 R CB -0.291 29.986 30.300 -0.039 0.000 0.870 96 R HN 0.702 nan 8.270 nan 0.000 0.451 97 M N -0.539 119.044 119.600 -0.028 0.000 2.659 97 M HA 0.130 4.610 4.480 -0.000 0.000 0.243 97 M C 1.102 177.394 176.300 -0.014 0.000 1.111 97 M CA 1.056 56.342 55.300 -0.022 0.000 1.070 97 M CB 0.105 32.704 32.600 -0.002 0.000 1.525 97 M HN 0.475 nan 8.290 nan 0.000 0.517 98 G N 0.766 109.552 108.800 -0.023 0.000 2.141 98 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.231 98 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.231 98 G C 0.016 175.024 174.900 0.180 0.000 0.984 98 G CA -0.300 44.805 45.100 0.009 0.000 0.660 98 G HN 0.490 nan 8.290 nan 0.000 0.525 99 Q N -0.576 119.329 119.800 0.175 0.000 2.274 99 Q HA 0.450 4.790 4.340 -0.000 0.000 0.256 99 Q C -0.548 175.657 176.000 0.342 0.000 0.927 99 Q CA -0.533 55.404 55.803 0.223 0.000 0.939 99 Q CB 0.864 29.688 28.738 0.143 0.000 1.201 99 Q HN 0.331 nan 8.270 nan 0.000 0.426 100 W N 2.112 123.378 121.300 -0.058 0.000 2.390 100 W HA 0.242 4.902 4.660 -0.000 0.000 0.312 100 W C 0.002 176.487 176.519 -0.055 0.000 1.123 100 W CA -0.301 57.065 57.345 0.034 0.000 1.202 100 W CB 0.291 29.758 29.460 0.011 0.000 1.251 100 W HN 0.711 nan 8.180 nan 0.000 0.511 101 Y N 0.804 121.246 120.300 0.237 0.000 2.638 101 Y HA 0.369 4.919 4.550 -0.000 0.000 0.275 101 Y C 0.646 176.679 175.900 0.222 0.000 1.122 101 Y CA -0.246 57.984 58.100 0.217 0.000 1.266 101 Y CB 0.438 38.994 38.460 0.160 0.000 1.317 101 Y HN 0.265 nan 8.280 nan 0.000 0.501 102 M N -0.084 119.692 119.600 0.293 0.000 2.534 102 M HA 0.481 4.961 4.480 -0.000 0.000 0.280 102 M C -2.433 173.884 176.300 0.028 0.000 1.217 102 M CA -0.457 54.886 55.300 0.071 0.000 0.893 102 M CB 2.242 34.834 32.600 -0.013 0.000 1.730 102 M HN -0.028 nan 8.290 nan 0.000 0.483 103 I N 2.716 123.241 120.570 -0.075 0.000 2.493 103 I HA 0.275 4.445 4.170 -0.000 0.000 0.279 103 I C -1.236 174.798 176.117 -0.138 0.000 1.045 103 I CA -0.582 60.697 61.300 -0.034 0.000 1.106 103 I CB 1.547 39.545 38.000 -0.004 0.000 1.216 103 I HN 0.523 nan 8.210 nan 0.000 0.459 104 D N 7.498 127.838 120.400 -0.099 0.000 2.347 104 D HA 0.361 5.001 4.640 -0.000 0.000 0.235 104 D C -0.158 176.095 176.300 -0.079 0.000 1.149 104 D CA -0.119 53.770 54.000 -0.185 0.000 0.850 104 D CB 1.013 41.716 40.800 -0.162 0.000 1.061 104 D HN 0.372 nan 8.370 nan 0.000 0.487 105 I N 4.326 124.816 120.570 -0.134 0.000 2.317 105 I HA 0.105 4.275 4.170 -0.000 0.000 0.286 105 I C 0.402 176.559 176.117 0.067 0.000 1.119 105 I CA -0.723 60.562 61.300 -0.025 0.000 1.228 105 I CB 0.579 38.492 38.000 -0.144 0.000 1.476 105 I HN 0.279 nan 8.210 nan 0.000 0.514 106 C N 6.480 125.853 119.300 0.121 0.000 2.566 106 C HA 0.237 4.697 4.460 -0.000 0.000 0.393 106 C C 1.631 176.705 174.990 0.142 0.000 1.309 106 C CA -0.234 58.849 59.018 0.110 0.000 1.801 106 C CB -0.486 27.274 27.740 0.033 0.000 2.493 106 C HN 0.811 nan 8.230 nan 0.000 0.575 107 L N 5.007 126.280 121.223 0.084 0.000 2.221 107 L HA 0.379 4.719 4.340 -0.000 0.000 0.202 107 L C 1.443 178.324 176.870 0.018 0.000 1.074 107 L CA 0.976 55.874 54.840 0.096 0.000 0.795 107 L CB -0.471 41.635 42.059 0.079 0.000 0.960 107 L HN 0.913 nan 8.230 nan 0.000 0.458 108 G N -2.262 106.501 108.800 -0.062 0.000 2.349 108 G HA2 0.336 4.295 3.960 -0.000 0.000 0.294 108 G HA3 0.336 4.295 3.960 -0.000 0.000 0.294 108 G C -2.212 172.601 174.900 -0.144 0.000 1.380 108 G CA -0.636 44.452 45.100 -0.020 0.000 0.811 108 G HN -0.226 nan 8.290 nan 0.000 0.519 109 Y N 0.204 120.485 120.300 -0.033 0.000 2.387 109 Y HA 0.661 5.211 4.550 -0.000 0.000 0.336 109 Y C 0.694 176.571 175.900 -0.038 0.000 1.067 109 Y CA -0.552 57.522 58.100 -0.043 0.000 1.114 109 Y CB 2.263 40.699 38.460 -0.040 0.000 1.208 109 Y HN 0.183 nan 8.280 nan 0.000 0.458 110 K N 2.034 122.490 120.400 0.093 0.000 2.592 110 K HA 0.399 4.719 4.320 -0.000 0.000 0.212 110 K C -0.305 176.326 176.600 0.052 0.000 1.013 110 K CA -0.421 55.894 56.287 0.046 0.000 1.034 110 K CB 0.995 33.494 32.500 -0.001 0.000 1.292 110 K HN 0.958 nan 8.250 nan 0.000 0.521 111 G N 3.525 112.360 108.800 0.059 0.000 2.387 111 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.270 111 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.270 111 G C 0.411 175.344 174.900 0.055 0.000 0.957 111 G CA 0.895 46.019 45.100 0.040 0.000 1.352 111 G HN 0.747 nan 8.290 nan 0.000 0.457 112 K N -1.412 119.031 120.400 0.072 0.000 3.580 112 K HA -0.279 4.040 4.320 -0.000 0.000 0.288 112 K C 0.970 177.669 176.600 0.165 0.000 1.160 112 K CA 2.613 58.950 56.287 0.083 0.000 1.053 112 K CB -1.008 31.512 32.500 0.033 0.000 1.362 112 K HN 0.916 nan 8.250 nan 0.000 0.436 113 R N 1.294 121.871 120.500 0.129 0.000 2.265 113 R HA 0.215 4.554 4.340 -0.000 0.000 0.319 113 R C -0.374 175.890 176.300 -0.059 0.000 1.006 113 R CA -0.654 55.473 56.100 0.044 0.000 0.880 113 R CB 1.206 31.495 30.300 -0.019 0.000 1.077 113 R HN 0.093 nan 8.270 nan 0.000 0.454 114 K N 3.985 124.242 120.400 -0.239 0.000 2.349 114 K HA 0.116 4.435 4.320 -0.000 0.000 0.289 114 K C -0.344 175.857 176.600 -0.664 0.000 1.064 114 K CA -0.281 55.590 56.287 -0.694 0.000 0.947 114 K CB 0.467 32.615 32.500 -0.586 0.000 1.007 114 K HN 0.384 nan 8.250 nan 0.000 0.478 115 I N 6.897 127.140 120.570 -0.544 0.000 2.304 115 I HA 0.219 4.389 4.170 -0.000 0.000 0.291 115 I C 0.148 176.096 176.117 -0.281 0.000 1.018 115 I CA -0.203 60.874 61.300 -0.373 0.000 1.260 115 I CB -0.051 37.830 38.000 -0.200 0.000 1.390 115 I HN 0.841 nan 8.210 nan 0.000 0.475 116 H N 3.065 122.047 119.070 -0.146 0.000 3.234 116 H HA 0.653 5.208 4.556 -0.000 0.000 0.280 116 H C -1.190 174.047 175.328 -0.151 0.000 1.601 116 H CA -1.047 54.921 56.048 -0.134 0.000 1.198 116 H CB 0.705 30.388 29.762 -0.132 0.000 1.840 116 H HN 0.240 nan 8.280 nan 0.000 0.681 117 T N 0.862 115.412 114.554 -0.007 0.000 2.971 117 T HA 0.584 4.934 4.350 -0.000 0.000 0.304 117 T C -1.061 173.424 174.700 -0.358 0.000 1.038 117 T CA -0.599 61.384 62.100 -0.195 0.000 1.007 117 T CB 1.716 70.415 68.868 -0.283 0.000 1.055 117 T HN 0.530 nan 8.240 nan 0.000 0.451 118 V N 4.057 123.750 119.914 -0.368 0.000 2.628 118 V HA 0.631 4.751 4.120 -0.000 0.000 0.306 118 V C -0.489 175.342 176.094 -0.437 0.000 1.045 118 V CA -0.898 61.118 62.300 -0.474 0.000 0.905 118 V CB 1.870 33.361 31.823 -0.552 0.000 0.997 118 V HN 0.777 nan 8.190 nan 0.000 0.436 119 I N 3.900 124.187 120.570 -0.471 0.000 2.436 119 I HA 0.540 4.710 4.170 -0.000 0.000 0.289 119 I C -1.171 174.717 176.117 -0.382 0.000 1.010 119 I CA -0.486 60.653 61.300 -0.269 0.000 1.098 119 I CB 1.587 39.584 38.000 -0.005 0.000 1.266 119 I HN 0.519 nan 8.210 nan 0.000 0.434 120 Y N 2.428 122.660 120.300 -0.114 0.000 2.598 120 Y HA 0.350 4.900 4.550 -0.000 0.000 0.340 120 Y C -0.182 175.806 175.900 0.147 0.000 1.038 120 Y CA -0.882 57.197 58.100 -0.034 0.000 1.100 120 Y CB 1.519 39.850 38.460 -0.214 0.000 1.281 120 Y HN 0.425 nan 8.280 nan 0.000 0.488 121 D N 0.059 120.689 120.400 0.383 0.000 2.467 121 D HA 0.122 4.762 4.640 -0.000 0.000 0.220 121 D C 0.768 177.238 176.300 0.284 0.000 1.103 121 D CA -0.195 53.967 54.000 0.270 0.000 0.886 121 D CB 0.935 41.803 40.800 0.114 0.000 1.025 121 D HN 0.537 nan 8.370 nan 0.000 0.514 122 S N 3.296 119.226 115.700 0.384 0.000 2.465 122 S HA -0.222 4.248 4.470 -0.000 0.000 0.241 122 S C 1.799 176.482 174.600 0.139 0.000 1.000 122 S CA 0.263 58.656 58.200 0.322 0.000 0.964 122 S CB -0.257 63.155 63.200 0.353 0.000 0.763 122 S HN 0.488 nan 8.310 nan 0.000 0.512 123 L N 1.221 122.414 121.223 -0.050 0.000 2.191 123 L HA 0.082 4.421 4.340 -0.000 0.000 0.212 123 L C 2.098 178.889 176.870 -0.131 0.000 1.103 123 L CA 1.582 56.274 54.840 -0.247 0.000 0.769 123 L CB -0.589 41.239 42.059 -0.386 0.000 0.908 123 L HN 0.113 nan 8.230 nan 0.000 0.438 124 K N -0.313 120.045 120.400 -0.070 0.000 2.217 124 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 124 K C 1.963 178.552 176.600 -0.018 0.000 1.051 124 K CA 0.960 57.209 56.287 -0.064 0.000 0.952 124 K CB -0.022 32.451 32.500 -0.045 0.000 0.736 124 K HN 0.416 nan 8.250 nan 0.000 0.453 125 K N 0.010 120.415 120.400 0.007 0.000 2.202 125 K HA 0.166 4.486 4.320 -0.000 0.000 0.201 125 K C 0.524 177.132 176.600 0.013 0.000 1.051 125 K CA 0.404 56.682 56.287 -0.014 0.000 0.977 125 K CB 0.425 32.884 32.500 -0.069 0.000 0.792 125 K HN -0.030 nan 8.250 nan 0.000 0.469 126 L N 2.084 123.340 121.223 0.055 0.000 2.495 126 L HA 0.279 4.619 4.340 -0.000 0.000 0.248 126 L C -2.384 174.531 176.870 0.075 0.000 1.229 126 L CA -1.732 53.206 54.840 0.163 0.000 0.942 126 L CB 1.455 43.627 42.059 0.189 0.000 1.242 126 L HN -0.215 nan 8.230 nan 0.000 0.484 127 P HA -0.080 nan 4.420 nan 0.000 0.314 127 P C -0.933 175.751 177.300 -1.028 0.000 1.521 127 P CA 1.070 63.755 63.100 -0.693 0.000 0.754 127 P CB -0.559 30.634 31.700 -0.844 0.000 1.692 128 F N -2.446 117.551 119.950 0.079 0.000 2.645 128 F HA 0.479 5.006 4.527 -0.000 0.000 0.310 128 F C -2.495 173.403 175.800 0.164 0.000 1.102 128 F CA -3.354 54.695 58.000 0.081 0.000 0.952 128 F CB 0.288 39.330 39.000 0.069 0.000 1.326 128 F HN -0.373 nan 8.300 nan 0.000 0.456 129 P HA 0.079 nan 4.420 nan 0.000 0.268 129 P C 0.927 178.307 177.300 0.133 0.000 1.208 129 P CA -0.043 63.182 63.100 0.208 0.000 0.777 129 P CB 0.744 32.505 31.700 0.101 0.000 0.875 130 V N 2.188 122.127 119.914 0.041 0.000 2.380 130 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 130 V C 2.114 178.146 176.094 -0.103 0.000 1.063 130 V CA 1.844 64.054 62.300 -0.150 0.000 1.055 130 V CB -0.863 30.873 31.823 -0.145 0.000 0.657 130 V HN 0.609 nan 8.190 nan 0.000 0.455 131 K N 0.100 120.476 120.400 -0.041 0.000 2.062 131 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 131 K C 2.135 178.720 176.600 -0.025 0.000 1.051 131 K CA 1.225 57.492 56.287 -0.032 0.000 0.941 131 K CB -0.323 32.169 32.500 -0.014 0.000 0.719 131 K HN 0.433 nan 8.250 nan 0.000 0.440 132 K N 1.120 121.520 120.400 -0.001 0.000 2.057 132 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 132 K C 2.200 178.775 176.600 -0.043 0.000 1.050 132 K CA 0.858 57.146 56.287 0.001 0.000 0.935 132 K CB -0.064 32.470 32.500 0.057 0.000 0.715 132 K HN -0.006 nan 8.250 nan 0.000 0.439 133 I N 0.945 121.461 120.570 -0.091 0.000 2.208 133 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 133 I C 2.462 178.448 176.117 -0.219 0.000 1.097 133 I CA 1.217 62.354 61.300 -0.271 0.000 1.363 133 I CB -0.386 37.342 38.000 -0.454 0.000 1.051 133 I HN 0.263 nan 8.210 nan 0.000 0.413 134 A N 0.867 123.599 122.820 -0.146 0.000 1.858 134 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 134 A C 2.422 180.016 177.584 0.016 0.000 1.190 134 A CA 1.968 53.963 52.037 -0.070 0.000 0.617 134 A CB -0.549 18.411 19.000 -0.068 0.000 0.827 134 A HN 0.370 nan 8.150 nan 0.000 0.443 135 K N -0.615 119.791 120.400 0.010 0.000 2.057 135 K HA -0.198 4.121 4.320 -0.000 0.000 0.206 135 K C 1.096 177.723 176.600 0.044 0.000 1.050 135 K CA 1.807 58.107 56.287 0.021 0.000 0.935 135 K CB -0.234 32.270 32.500 0.006 0.000 0.715 135 K HN 0.341 nan 8.250 nan 0.000 0.439 136 D N -0.311 120.132 120.400 0.073 0.000 2.224 136 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 136 D C 1.167 177.554 176.300 0.145 0.000 0.965 136 D CA 0.870 54.918 54.000 0.081 0.000 0.852 136 D CB -0.006 40.818 40.800 0.041 0.000 0.947 136 D HN 0.205 nan 8.370 nan 0.000 0.494 137 F N 0.499 120.397 119.950 -0.087 0.000 2.776 137 F HA 0.234 4.761 4.527 -0.000 0.000 0.300 137 F C 0.572 176.346 175.800 -0.043 0.000 1.116 137 F CA -0.058 57.905 58.000 -0.062 0.000 1.375 137 F CB -0.060 38.907 39.000 -0.056 0.000 1.109 137 F HN -0.257 nan 8.300 nan 0.000 0.585 138 K N 0.862 121.342 120.400 0.133 0.000 3.162 138 K HA -0.188 4.132 4.320 -0.000 0.000 0.268 138 K C -0.793 175.846 176.600 0.066 0.000 1.062 138 K CA 0.143 56.469 56.287 0.065 0.000 0.769 138 K CB -2.098 30.420 32.500 0.030 0.000 1.274 138 K HN 0.230 nan 8.250 nan 0.000 0.478 139 L N 0.773 122.038 121.223 0.069 0.000 2.309 139 L HA 0.271 4.611 4.340 -0.000 0.000 0.282 139 L C 0.882 177.758 176.870 0.011 0.000 1.036 139 L CA -0.889 53.974 54.840 0.040 0.000 0.806 139 L CB 1.600 43.673 42.059 0.024 0.000 1.220 139 L HN -0.002 nan 8.230 nan 0.000 0.429 140 T N 2.285 116.842 114.554 0.006 0.000 2.905 140 T HA 0.148 4.498 4.350 -0.000 0.000 0.299 140 T C -0.211 174.483 174.700 -0.010 0.000 1.024 140 T CA 0.233 62.331 62.100 -0.002 0.000 1.151 140 T CB 0.707 69.571 68.868 -0.006 0.000 0.987 140 T HN 0.349 nan 8.240 nan 0.000 0.535 141 V N 5.901 125.815 119.914 -0.001 0.000 2.733 141 V HA 0.464 4.584 4.120 -0.000 0.000 0.306 141 V C -0.657 175.456 176.094 0.031 0.000 1.084 141 V CA -1.054 61.250 62.300 0.006 0.000 0.905 141 V CB 1.614 33.436 31.823 -0.001 0.000 1.010 141 V HN 0.798 nan 8.190 nan 0.000 0.424 142 L N 6.004 127.265 121.223 0.063 0.000 2.416 142 L HA 0.409 4.749 4.340 -0.000 0.000 0.272 142 L C 0.473 177.436 176.870 0.156 0.000 1.161 142 L CA -0.115 54.786 54.840 0.102 0.000 0.845 142 L CB 0.457 42.588 42.059 0.121 0.000 1.119 142 L HN 0.549 nan 8.230 nan 0.000 0.464 143 K N 2.487 122.963 120.400 0.125 0.000 2.297 143 K HA 0.565 4.885 4.320 -0.000 0.000 0.286 143 K C 0.425 177.142 176.600 0.194 0.000 1.053 143 K CA 0.205 56.562 56.287 0.117 0.000 0.940 143 K CB 1.162 33.704 32.500 0.070 0.000 1.019 143 K HN 0.854 nan 8.250 nan 0.000 0.475 144 G N 2.041 110.926 108.800 0.142 0.000 2.342 144 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.220 144 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.220 144 G C -1.537 173.301 174.900 -0.103 0.000 1.243 144 G CA -0.690 44.488 45.100 0.130 0.000 1.083 144 G HN 0.614 nan 8.290 nan 0.000 0.500 145 D N -1.381 118.823 120.400 -0.327 0.000 2.742 145 D HA 0.402 5.042 4.640 -0.000 0.000 0.262 145 D C -0.309 175.587 176.300 -0.674 0.000 1.240 145 D CA -0.501 53.067 54.000 -0.719 0.000 0.752 145 D CB 1.988 42.675 40.800 -0.189 0.000 1.290 145 D HN 0.549 nan 8.370 nan 0.000 0.420 146 I N 1.185 121.336 120.570 -0.699 0.000 2.634 146 I HA 0.005 4.175 4.170 -0.000 0.000 0.284 146 I C 0.755 176.566 176.117 -0.511 0.000 1.124 146 I CA 0.143 61.190 61.300 -0.422 0.000 1.417 146 I CB 0.470 38.219 38.000 -0.417 0.000 1.396 146 I HN 0.172 nan 8.210 nan 0.000 0.571 147 D N 5.945 126.204 120.400 -0.235 0.000 2.374 147 D HA 0.018 4.658 4.640 -0.000 0.000 0.240 147 D C 0.319 176.515 176.300 -0.174 0.000 1.229 147 D CA -0.001 53.921 54.000 -0.131 0.000 0.895 147 D CB 0.425 41.210 40.800 -0.026 0.000 1.046 147 D HN 0.321 nan 8.370 nan 0.000 0.498 148 Y N 1.556 121.891 120.300 0.059 0.000 2.578 148 Y HA -0.023 4.527 4.550 -0.000 0.000 0.297 148 Y C 1.226 177.163 175.900 0.062 0.000 1.176 148 Y CA 0.199 58.336 58.100 0.061 0.000 1.315 148 Y CB -0.095 38.411 38.460 0.076 0.000 1.031 148 Y HN 0.473 nan 8.280 nan 0.000 0.524 149 H N 0.990 120.098 119.070 0.064 0.000 2.499 149 H HA 0.414 4.970 4.556 -0.000 0.000 0.262 149 H C -0.822 174.477 175.328 -0.049 0.000 1.363 149 H CA -0.519 55.537 56.048 0.014 0.000 1.072 149 H CB -0.453 29.326 29.762 0.029 0.000 1.602 149 H HN -0.016 nan 8.280 nan 0.000 0.526 150 K N 0.839 121.109 120.400 -0.217 0.000 2.535 150 K HA 0.129 4.449 4.320 -0.000 0.000 0.251 150 K C -0.680 175.706 176.600 -0.356 0.000 0.942 150 K CA -0.811 55.309 56.287 -0.279 0.000 0.798 150 K CB 2.677 35.047 32.500 -0.216 0.000 1.267 150 K HN 0.344 nan 8.250 nan 0.000 0.434 151 E N 2.360 122.369 120.200 -0.318 0.000 2.442 151 E HA -0.039 4.311 4.350 -0.000 0.000 0.262 151 E C -0.726 175.578 176.600 -0.493 0.000 1.004 151 E CA 0.589 56.797 56.400 -0.321 0.000 0.928 151 E CB 0.579 30.152 29.700 -0.211 0.000 0.937 151 E HN 0.309 nan 8.360 nan 0.000 0.446 152 R N 4.745 124.928 120.500 -0.528 0.000 2.734 152 R HA 0.263 4.603 4.340 -0.000 0.000 0.268 152 R C -2.462 173.656 176.300 -0.303 0.000 1.785 152 R CA -1.611 54.036 56.100 -0.755 0.000 1.461 152 R CB 1.398 30.947 30.300 -1.252 0.000 1.308 152 R HN 0.398 nan 8.270 nan 0.000 0.586 153 P HA -0.021 nan 4.420 nan 0.000 0.269 153 P C 0.020 177.360 177.300 0.068 0.000 1.215 153 P CA -0.353 62.741 63.100 -0.009 0.000 0.780 153 P CB 0.656 32.367 31.700 0.019 0.000 0.898 154 V N 2.284 122.239 119.914 0.070 0.000 2.752 154 V HA 0.134 4.254 4.120 -0.000 0.000 0.306 154 V C 1.659 177.826 176.094 0.121 0.000 1.099 154 V CA 1.949 64.312 62.300 0.106 0.000 1.240 154 V CB -0.612 31.263 31.823 0.086 0.000 0.887 154 V HN 1.054 nan 8.190 nan 0.000 0.499 155 G N 3.286 112.175 108.800 0.149 0.000 2.136 155 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.242 155 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.242 155 G C -0.031 174.951 174.900 0.136 0.000 0.989 155 G CA 0.215 45.390 45.100 0.125 0.000 0.682 155 G HN 1.207 nan 8.290 nan 0.000 0.522 156 Y N 1.902 122.232 120.300 0.050 0.000 2.788 156 Y HA 0.343 4.893 4.550 -0.000 0.000 0.341 156 Y C 1.025 176.957 175.900 0.054 0.000 1.258 156 Y CA 0.294 58.406 58.100 0.021 0.000 1.503 156 Y CB 0.589 39.031 38.460 -0.030 0.000 1.325 156 Y HN 0.456 nan 8.280 nan 0.000 0.614 157 K N 6.795 126.708 120.400 -0.811 0.000 2.262 157 K HA 0.435 4.755 4.320 -0.000 0.000 0.282 157 K C -0.963 175.077 176.600 -0.933 0.000 1.066 157 K CA -0.379 55.520 56.287 -0.647 0.000 0.901 157 K CB 0.595 32.870 32.500 -0.374 0.000 1.089 157 K HN 0.650 nan 8.250 nan 0.000 0.476 158 I N 4.058 124.398 120.570 -0.383 0.000 2.587 158 I HA -0.074 4.096 4.170 -0.000 0.000 0.284 158 I C 1.164 177.240 176.117 -0.068 0.000 1.134 158 I CA 0.027 61.279 61.300 -0.081 0.000 1.410 158 I CB 0.615 38.681 38.000 0.110 0.000 1.392 158 I HN 0.817 nan 8.210 nan 0.000 0.545 159 T N 3.736 118.298 114.554 0.012 0.000 2.788 159 T HA 0.222 4.572 4.350 -0.000 0.000 0.287 159 T C -1.808 172.919 174.700 0.045 0.000 1.007 159 T CA -1.476 60.630 62.100 0.011 0.000 1.005 159 T CB 1.291 70.191 68.868 0.054 0.000 1.012 159 T HN 0.304 nan 8.240 nan 0.000 0.530 160 P HA -0.025 nan 4.420 nan 0.000 0.216 160 P C 1.334 178.664 177.300 0.050 0.000 1.153 160 P CA 0.937 64.030 63.100 -0.012 0.000 0.848 160 P CB 0.038 31.701 31.700 -0.061 0.000 0.787 161 E N 0.216 120.424 120.200 0.013 0.000 2.038 161 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 161 E C 1.861 178.457 176.600 -0.007 0.000 1.000 161 E CA 1.409 57.777 56.400 -0.053 0.000 0.803 161 E CB -1.058 28.619 29.700 -0.038 0.000 0.750 161 E HN 0.458 nan 8.360 nan 0.000 0.448 162 E N -0.551 119.741 120.200 0.154 0.000 2.204 162 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 162 E C 1.771 178.489 176.600 0.198 0.000 0.990 162 E CA 0.819 57.379 56.400 0.267 0.000 0.821 162 E CB -0.258 29.655 29.700 0.356 0.000 0.750 162 E HN 0.324 nan 8.360 nan 0.000 0.477 163 Y N 1.693 122.009 120.300 0.027 0.000 2.114 163 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 163 Y C 2.474 178.356 175.900 -0.030 0.000 1.143 163 Y CA 1.515 59.609 58.100 -0.009 0.000 1.135 163 Y CB -0.495 37.951 38.460 -0.022 0.000 0.980 163 Y HN 0.008 nan 8.280 nan 0.000 0.499 164 A N -0.232 122.634 122.820 0.077 0.000 1.859 164 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 164 A C 2.176 179.715 177.584 -0.076 0.000 1.198 164 A CA 2.108 54.109 52.037 -0.061 0.000 0.629 164 A CB -1.732 17.171 19.000 -0.161 0.000 0.830 164 A HN 0.703 nan 8.150 nan 0.000 0.446 165 Y N -0.222 120.054 120.300 -0.039 0.000 2.114 165 Y HA -0.250 4.300 4.550 -0.000 0.000 0.282 165 Y C 2.405 178.240 175.900 -0.107 0.000 1.165 165 Y CA 1.253 59.319 58.100 -0.057 0.000 1.148 165 Y CB -0.294 38.149 38.460 -0.029 0.000 0.972 165 Y HN 0.248 nan 8.280 nan 0.000 0.504 166 I N -0.017 120.566 120.570 0.021 0.000 2.252 166 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 166 I C 2.484 178.487 176.117 -0.190 0.000 1.102 166 I CA 1.421 62.653 61.300 -0.113 0.000 1.385 166 I CB -0.408 37.475 38.000 -0.195 0.000 1.064 166 I HN 0.164 nan 8.210 nan 0.000 0.414 167 K N 1.327 121.557 120.400 -0.283 0.000 2.057 167 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 167 K C 1.968 178.423 176.600 -0.241 0.000 1.049 167 K CA 1.764 57.842 56.287 -0.349 0.000 0.931 167 K CB -0.216 32.001 32.500 -0.473 0.000 0.714 167 K HN 0.312 nan 8.250 nan 0.000 0.440 168 N N 0.274 118.882 118.700 -0.153 0.000 2.069 168 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 168 N C 1.336 176.783 175.510 -0.105 0.000 1.031 168 N CA 1.546 54.535 53.050 -0.102 0.000 0.852 168 N CB -0.028 38.447 38.487 -0.021 0.000 1.018 168 N HN 0.214 nan 8.380 nan 0.000 0.423 169 D N 0.987 121.337 120.400 -0.083 0.000 2.116 169 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 169 D C 2.045 178.264 176.300 -0.135 0.000 0.998 169 D CA 1.485 55.428 54.000 -0.096 0.000 0.836 169 D CB -0.201 40.557 40.800 -0.070 0.000 0.951 169 D HN 0.595 nan 8.370 nan 0.000 0.449 170 I N -1.027 119.455 120.570 -0.147 0.000 2.617 170 I HA -0.100 4.070 4.170 -0.000 0.000 0.256 170 I C 2.406 178.406 176.117 -0.195 0.000 1.167 170 I CA 0.815 62.023 61.300 -0.153 0.000 1.469 170 I CB -0.395 37.523 38.000 -0.136 0.000 1.098 170 I HN -0.123 nan 8.210 nan 0.000 0.436 171 Q N 1.757 121.425 119.800 -0.221 0.000 2.123 171 Q HA -0.091 4.249 4.340 -0.000 0.000 0.199 171 Q C 2.315 178.181 176.000 -0.224 0.000 0.966 171 Q CA 1.557 57.202 55.803 -0.264 0.000 0.845 171 Q CB -0.011 28.589 28.738 -0.229 0.000 0.907 171 Q HN 0.626 nan 8.270 nan 0.000 0.439 172 I N 0.531 120.992 120.570 -0.183 0.000 2.127 172 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 172 I C 1.904 177.884 176.117 -0.227 0.000 1.075 172 I CA 0.830 62.022 61.300 -0.180 0.000 1.334 172 I CB -0.285 37.606 38.000 -0.182 0.000 1.040 172 I HN 0.322 nan 8.210 nan 0.000 0.405 173 I N 0.967 121.389 120.570 -0.247 0.000 2.493 173 I HA -0.197 3.973 4.170 -0.000 0.000 0.254 173 I C 2.808 178.824 176.117 -0.169 0.000 1.160 173 I CA 1.314 62.466 61.300 -0.246 0.000 1.445 173 I CB -1.598 36.268 38.000 -0.222 0.000 1.086 173 I HN 0.170 nan 8.210 nan 0.000 0.433 174 A N 0.912 123.612 122.820 -0.201 0.000 1.873 174 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 174 A C 2.273 179.785 177.584 -0.120 0.000 1.186 174 A CA 1.449 53.339 52.037 -0.245 0.000 0.616 174 A CB -0.547 18.109 19.000 -0.573 0.000 0.823 174 A HN 0.443 nan 8.150 nan 0.000 0.442 175 E N -0.225 119.923 120.200 -0.086 0.000 2.051 175 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 175 E C 2.345 179.004 176.600 0.098 0.000 0.991 175 E CA 0.957 57.430 56.400 0.122 0.000 0.799 175 E CB -0.313 29.447 29.700 0.100 0.000 0.748 175 E HN 0.597 nan 8.360 nan 0.000 0.449 176 A N 1.254 124.065 122.820 -0.014 0.000 1.902 176 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 176 A C 2.209 179.824 177.584 0.051 0.000 1.181 176 A CA 1.085 53.114 52.037 -0.013 0.000 0.623 176 A CB -0.641 18.105 19.000 -0.424 0.000 0.818 176 A HN 0.127 nan 8.150 nan 0.000 0.443 177 L N -1.196 120.030 121.223 0.005 0.000 2.056 177 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 177 L C 2.548 179.540 176.870 0.203 0.000 1.078 177 L CA 1.156 56.012 54.840 0.026 0.000 0.749 177 L CB -0.494 41.603 42.059 0.064 0.000 0.901 177 L HN 0.470 nan 8.230 nan 0.000 0.433 178 L N 0.339 121.716 121.223 0.257 0.000 2.013 178 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 178 L C 2.361 179.361 176.870 0.215 0.000 1.073 178 L CA 1.847 56.858 54.840 0.285 0.000 0.753 178 L CB -0.433 41.765 42.059 0.232 0.000 0.890 178 L HN 0.114 nan 8.230 nan 0.000 0.432 179 I N -0.879 119.790 120.570 0.164 0.000 2.194 179 I HA -0.384 3.786 4.170 -0.000 0.000 0.246 179 I C 2.605 178.782 176.117 0.101 0.000 1.093 179 I CA 1.964 63.344 61.300 0.133 0.000 1.355 179 I CB -0.409 37.685 38.000 0.157 0.000 1.046 179 I HN 0.507 nan 8.210 nan 0.000 0.413 180 Q N 0.578 120.403 119.800 0.041 0.000 2.123 180 Q HA -0.152 4.188 4.340 -0.000 0.000 0.199 180 Q C 2.238 178.185 176.000 -0.088 0.000 0.966 180 Q CA 1.463 57.226 55.803 -0.067 0.000 0.845 180 Q CB -0.057 28.557 28.738 -0.208 0.000 0.907 180 Q HN 0.420 nan 8.270 nan 0.000 0.439 181 F N 0.794 120.759 119.950 0.026 0.000 2.186 181 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 181 F C 2.177 178.000 175.800 0.037 0.000 1.090 181 F CA 0.991 59.003 58.000 0.020 0.000 1.307 181 F CB 0.079 39.079 39.000 -0.000 0.000 1.019 181 F HN -0.020 nan 8.300 nan 0.000 0.489 182 K N 0.057 120.590 120.400 0.222 0.000 2.281 182 K HA -0.190 4.130 4.320 -0.000 0.000 0.203 182 K C 1.341 178.015 176.600 0.123 0.000 1.046 182 K CA 1.125 57.500 56.287 0.146 0.000 0.938 182 K CB -0.219 32.349 32.500 0.113 0.000 0.737 182 K HN 0.436 nan 8.250 nan 0.000 0.458 183 Q N -0.777 119.097 119.800 0.124 0.000 2.246 183 Q HA 0.106 4.446 4.340 -0.000 0.000 0.202 183 Q C 0.643 176.718 176.000 0.125 0.000 0.883 183 Q CA 0.301 56.181 55.803 0.128 0.000 0.952 183 Q CB 1.018 29.849 28.738 0.155 0.000 1.078 183 Q HN 0.440 nan 8.270 nan 0.000 0.493 184 G N 1.278 110.153 108.800 0.125 0.000 2.162 184 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 184 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 184 G C 0.159 175.116 174.900 0.095 0.000 0.976 184 G CA -0.112 45.060 45.100 0.120 0.000 0.655 184 G HN 0.360 nan 8.290 nan 0.000 0.533 185 L N 1.966 123.217 121.223 0.048 0.000 2.399 185 L HA 0.317 4.657 4.340 -0.000 0.000 0.257 185 L C 0.578 177.370 176.870 -0.130 0.000 1.236 185 L CA -0.011 54.811 54.840 -0.031 0.000 1.144 185 L CB 0.269 42.287 42.059 -0.068 0.000 1.379 185 L HN 0.298 nan 8.230 nan 0.000 0.414 186 D N -0.631 119.777 120.400 0.014 0.000 2.587 186 D HA 0.058 4.698 4.640 -0.000 0.000 0.233 186 D C 0.626 176.969 176.300 0.073 0.000 1.213 186 D CA -0.409 53.666 54.000 0.125 0.000 0.827 186 D CB 0.212 41.193 40.800 0.302 0.000 1.006 186 D HN 0.051 nan 8.370 nan 0.000 0.490 187 R N 0.120 120.608 120.500 -0.019 0.000 2.543 187 R HA 0.306 4.645 4.340 -0.000 0.000 0.268 187 R C 1.226 177.507 176.300 -0.032 0.000 1.067 187 R CA -0.572 55.521 56.100 -0.011 0.000 1.142 187 R CB 0.833 31.126 30.300 -0.012 0.000 1.110 187 R HN 0.159 nan 8.270 nan 0.000 0.549 188 M N 0.337 119.925 119.600 -0.020 0.000 2.229 188 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 188 M C 0.325 176.665 176.300 0.068 0.000 1.063 188 M CA 1.499 56.797 55.300 -0.003 0.000 1.114 188 M CB 0.219 32.862 32.600 0.071 0.000 1.387 188 M HN 0.683 nan 8.290 nan 0.000 0.420 189 T N -3.828 110.760 114.554 0.055 0.000 2.924 189 T HA 0.689 5.039 4.350 -0.000 0.000 0.291 189 T C 0.706 175.408 174.700 0.005 0.000 1.045 189 T CA -0.486 61.646 62.100 0.054 0.000 1.015 189 T CB 1.683 70.608 68.868 0.095 0.000 1.103 189 T HN 0.138 nan 8.240 nan 0.000 0.496 190 A N 1.479 124.297 122.820 -0.003 0.000 1.933 190 A HA 0.176 4.496 4.320 -0.000 0.000 0.218 190 A C 2.331 179.908 177.584 -0.011 0.000 1.175 190 A CA 1.996 54.025 52.037 -0.014 0.000 0.628 190 A CB -1.616 17.380 19.000 -0.006 0.000 0.814 190 A HN 1.174 nan 8.150 nan 0.000 0.444 191 G N -0.748 108.047 108.800 -0.009 0.000 2.421 191 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 191 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 191 G C 1.822 176.703 174.900 -0.032 0.000 1.171 191 G CA 1.274 46.360 45.100 -0.024 0.000 0.775 191 G HN 0.487 nan 8.290 nan 0.000 0.543 192 S N 0.699 116.384 115.700 -0.025 0.000 2.382 192 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 192 S C 1.995 176.586 174.600 -0.015 0.000 1.027 192 S CA 1.315 59.499 58.200 -0.027 0.000 0.991 192 S CB -0.248 62.944 63.200 -0.013 0.000 0.823 192 S HN 0.340 nan 8.310 nan 0.000 0.469 193 D N 1.032 121.422 120.400 -0.016 0.000 2.144 193 D HA -0.002 4.638 4.640 -0.000 0.000 0.200 193 D C 2.132 178.443 176.300 0.019 0.000 0.978 193 D CA 0.802 54.794 54.000 -0.014 0.000 0.833 193 D CB -0.286 40.483 40.800 -0.051 0.000 0.961 193 D HN 0.243 nan 8.370 nan 0.000 0.470 194 S N 0.394 116.106 115.700 0.021 0.000 2.355 194 S HA -0.102 4.368 4.470 -0.000 0.000 0.222 194 S C 1.862 176.522 174.600 0.100 0.000 1.031 194 S CA 0.259 58.510 58.200 0.084 0.000 0.993 194 S CB -0.174 63.068 63.200 0.070 0.000 0.859 194 S HN 0.147 nan 8.310 nan 0.000 0.453 195 L N 2.192 123.435 121.223 0.034 0.000 2.042 195 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 195 L C 2.158 179.084 176.870 0.094 0.000 1.076 195 L CA 1.864 56.735 54.840 0.052 0.000 0.749 195 L CB -0.493 41.538 42.059 -0.047 0.000 0.893 195 L HN 0.173 nan 8.230 nan 0.000 0.432 196 K N -1.012 119.420 120.400 0.052 0.000 2.026 196 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 196 K C 2.014 178.699 176.600 0.141 0.000 1.048 196 K CA 1.417 57.732 56.287 0.045 0.000 0.929 196 K CB -0.659 31.863 32.500 0.037 0.000 0.713 196 K HN 0.461 nan 8.250 nan 0.000 0.439 197 G N 0.590 109.533 108.800 0.238 0.000 2.440 197 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 197 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 197 G C 1.323 176.570 174.900 0.578 0.000 1.154 197 G CA 0.759 46.114 45.100 0.425 0.000 0.767 197 G HN 0.411 nan 8.290 nan 0.000 0.552 198 F N 1.613 121.739 119.950 0.293 0.000 2.134 198 F HA 0.022 4.549 4.527 -0.000 0.000 0.299 198 F C 2.583 178.502 175.800 0.199 0.000 1.097 198 F CA 1.652 59.736 58.000 0.140 0.000 1.264 198 F CB -0.125 38.781 39.000 -0.157 0.000 1.001 198 F HN 0.060 nan 8.300 nan 0.000 0.479 199 K N -0.073 120.349 120.400 0.038 0.000 2.097 199 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 199 K C 1.754 178.315 176.600 -0.066 0.000 1.050 199 K CA 1.408 57.605 56.287 -0.150 0.000 0.938 199 K CB -0.306 32.048 32.500 -0.244 0.000 0.718 199 K HN 0.276 nan 8.250 nan 0.000 0.442 200 D N 0.990 121.420 120.400 0.050 0.000 2.144 200 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 200 D C 1.891 178.227 176.300 0.059 0.000 0.984 200 D CA 1.093 55.136 54.000 0.071 0.000 0.834 200 D CB -0.054 40.831 40.800 0.142 0.000 0.955 200 D HN 0.207 nan 8.370 nan 0.000 0.465 201 I N 0.936 121.568 120.570 0.105 0.000 2.286 201 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 201 I C 2.310 178.405 176.117 -0.036 0.000 1.104 201 I CA 0.776 62.127 61.300 0.085 0.000 1.397 201 I CB -0.048 38.105 38.000 0.255 0.000 1.072 201 I HN -0.004 nan 8.210 nan 0.000 0.417 202 I N -1.501 118.964 120.570 -0.176 0.000 3.883 202 I HA 0.240 4.410 4.170 -0.000 0.000 0.326 202 I C 0.293 176.316 176.117 -0.156 0.000 1.283 202 I CA 0.034 61.202 61.300 -0.220 0.000 1.161 202 I CB -0.154 37.593 38.000 -0.421 0.000 1.012 202 I HN 0.295 nan 8.210 nan 0.000 0.421 203 T N -2.608 111.879 114.554 -0.112 0.000 0.542 203 T HA -0.190 4.160 4.350 -0.000 0.000 0.774 203 T C 0.481 175.158 174.700 -0.039 0.000 0.992 203 T CA 0.362 62.423 62.100 -0.065 0.000 4.076 203 T CB -1.656 67.181 68.868 -0.051 0.000 2.303 203 T HN 0.370 nan 8.240 nan 0.000 0.398 204 T N 2.010 116.546 114.554 -0.030 0.000 2.803 204 T HA -0.123 4.226 4.350 -0.000 0.000 0.269 204 T C 1.948 176.691 174.700 0.073 0.000 1.052 204 T CA 1.809 63.908 62.100 -0.001 0.000 1.136 204 T CB -0.261 68.591 68.868 -0.026 0.000 0.864 204 T HN 0.802 nan 8.240 nan 0.000 0.467 205 K N 1.100 121.515 120.400 0.026 0.000 2.002 205 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 205 K C 2.404 179.006 176.600 0.004 0.000 1.048 205 K CA 1.363 57.661 56.287 0.019 0.000 0.930 205 K CB -0.100 32.396 32.500 -0.006 0.000 0.714 205 K HN 0.175 nan 8.250 nan 0.000 0.438 206 K N -0.211 120.166 120.400 -0.037 0.000 2.097 206 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 206 K C 2.031 178.541 176.600 -0.151 0.000 1.050 206 K CA 1.203 57.421 56.287 -0.115 0.000 0.938 206 K CB -0.220 32.180 32.500 -0.167 0.000 0.718 206 K HN 0.125 nan 8.250 nan 0.000 0.442 207 F N 2.190 122.013 119.950 -0.213 0.000 2.065 207 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 207 F C 1.838 177.588 175.800 -0.084 0.000 1.112 207 F CA 1.853 59.748 58.000 -0.175 0.000 1.212 207 F CB 0.003 39.000 39.000 -0.005 0.000 0.975 207 F HN -0.065 nan 8.300 nan 0.000 0.476 208 K N -0.047 120.492 120.400 0.232 0.000 2.280 208 K HA -0.219 4.101 4.320 -0.000 0.000 0.202 208 K C 2.061 178.670 176.600 0.015 0.000 1.047 208 K CA 1.412 57.796 56.287 0.161 0.000 0.942 208 K CB -0.210 32.386 32.500 0.160 0.000 0.739 208 K HN 0.333 nan 8.250 nan 0.000 0.457 209 K N 1.230 121.591 120.400 -0.065 0.000 2.098 209 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 209 K C 1.986 178.501 176.600 -0.143 0.000 1.051 209 K CA 0.950 57.188 56.287 -0.082 0.000 0.957 209 K CB 0.284 32.733 32.500 -0.085 0.000 0.738 209 K HN 0.075 nan 8.250 nan 0.000 0.447 210 V N -1.615 118.084 119.914 -0.357 0.000 2.951 210 V HA 0.127 4.247 4.120 -0.000 0.000 0.255 210 V C 0.789 176.562 176.094 -0.534 0.000 1.088 210 V CA 0.638 62.666 62.300 -0.453 0.000 1.109 210 V CB -0.444 30.870 31.823 -0.849 0.000 0.724 210 V HN 0.116 nan 8.190 nan 0.000 0.471 211 F N 3.472 123.145 119.950 -0.463 0.000 2.532 211 F HA 0.499 5.026 4.527 -0.000 0.000 0.313 211 F C -2.067 173.619 175.800 -0.190 0.000 1.301 211 F CA -2.362 55.272 58.000 -0.611 0.000 1.154 211 F CB 0.790 39.364 39.000 -0.708 0.000 1.335 211 F HN 0.129 nan 8.300 nan 0.000 0.542 212 P HA 0.017 nan 4.420 nan 0.000 0.270 212 P C 0.050 177.492 177.300 0.236 0.000 1.223 212 P CA 0.049 63.244 63.100 0.159 0.000 0.785 212 P CB 1.011 32.796 31.700 0.142 0.000 0.923 213 T N 2.076 116.736 114.554 0.176 0.000 2.918 213 T HA 0.310 4.660 4.350 -0.000 0.000 0.302 213 T C 0.434 175.221 174.700 0.146 0.000 1.045 213 T CA 0.039 62.233 62.100 0.157 0.000 1.114 213 T CB -0.047 68.888 68.868 0.111 0.000 0.965 213 T HN 0.200 nan 8.240 nan 0.000 0.540 214 L N 1.698 122.996 121.223 0.124 0.000 2.303 214 L HA 0.531 4.871 4.340 -0.000 0.000 0.266 214 L C 0.965 177.863 176.870 0.047 0.000 1.011 214 L CA -1.195 53.702 54.840 0.095 0.000 0.818 214 L CB 1.760 43.876 42.059 0.096 0.000 1.326 214 L HN 0.718 nan 8.230 nan 0.000 0.435 215 S N 0.107 115.825 115.700 0.029 0.000 2.606 215 S HA 0.204 4.674 4.470 -0.000 0.000 0.257 215 S C 1.083 175.673 174.600 -0.017 0.000 1.327 215 S CA -0.534 57.670 58.200 0.007 0.000 0.984 215 S CB 0.586 63.787 63.200 0.002 0.000 0.941 215 S HN 0.570 nan 8.310 nan 0.000 0.576 216 L N 0.825 122.033 121.223 -0.026 0.000 2.017 216 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 216 L C 2.897 179.718 176.870 -0.081 0.000 1.073 216 L CA 1.603 56.414 54.840 -0.048 0.000 0.745 216 L CB -1.320 40.716 42.059 -0.037 0.000 0.894 216 L HN 0.982 nan 8.230 nan 0.000 0.432 217 G N -0.384 108.373 108.800 -0.071 0.000 2.422 217 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 217 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 217 G C 1.638 176.455 174.900 -0.138 0.000 1.140 217 G CA 0.348 45.389 45.100 -0.100 0.000 0.775 217 G HN 0.191 nan 8.290 nan 0.000 0.545 218 L N 0.161 121.329 121.223 -0.091 0.000 2.027 218 L HA -0.034 4.306 4.340 -0.000 0.000 0.206 218 L C 2.542 179.337 176.870 -0.126 0.000 1.074 218 L CA 1.079 55.870 54.840 -0.081 0.000 0.745 218 L CB -0.344 41.704 42.059 -0.018 0.000 0.898 218 L HN 0.094 nan 8.230 nan 0.000 0.433 219 D N 0.147 120.475 120.400 -0.120 0.000 2.123 219 D HA -0.221 4.419 4.640 -0.000 0.000 0.196 219 D C 2.098 178.239 176.300 -0.265 0.000 0.992 219 D CA 1.239 55.149 54.000 -0.150 0.000 0.833 219 D CB 0.037 40.768 40.800 -0.114 0.000 0.954 219 D HN 0.203 nan 8.370 nan 0.000 0.455 220 K N 0.807 121.007 120.400 -0.334 0.000 2.002 220 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 220 K C 1.933 177.920 176.600 -1.021 0.000 1.048 220 K CA 1.220 57.171 56.287 -0.561 0.000 0.930 220 K CB 0.091 32.310 32.500 -0.468 0.000 0.714 220 K HN 0.114 nan 8.250 nan 0.000 0.438 221 E N 0.081 119.752 120.200 -0.882 0.000 2.118 221 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 221 E C 2.003 178.187 176.600 -0.694 0.000 0.992 221 E CA 1.330 57.075 56.400 -1.093 0.000 0.804 221 E CB 0.027 29.324 29.700 -0.673 0.000 0.741 221 E HN 0.134 nan 8.360 nan 0.000 0.458 222 V N 1.337 121.046 119.914 -0.342 0.000 2.358 222 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 222 V C 2.258 178.276 176.094 -0.127 0.000 1.047 222 V CA 1.448 63.685 62.300 -0.105 0.000 1.035 222 V CB -0.421 31.386 31.823 -0.027 0.000 0.658 222 V HN 0.195 nan 8.190 nan 0.000 0.452 223 R N -0.990 119.368 120.500 -0.237 0.000 2.193 223 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 223 R C 2.155 178.447 176.300 -0.013 0.000 1.110 223 R CA 1.239 57.262 56.100 -0.129 0.000 0.988 223 R CB -0.519 29.668 30.300 -0.187 0.000 0.871 223 R HN 0.622 nan 8.270 nan 0.000 0.458 224 Y N -0.153 120.027 120.300 -0.199 0.000 2.403 224 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 224 Y C 2.131 178.020 175.900 -0.017 0.000 1.143 224 Y CA 0.336 58.309 58.100 -0.212 0.000 1.257 224 Y CB 0.081 38.143 38.460 -0.663 0.000 0.984 224 Y HN 0.096 nan 8.280 nan 0.000 0.550 225 A N -1.306 121.616 122.820 0.169 0.000 2.308 225 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 225 A C -0.105 177.527 177.584 0.079 0.000 1.216 225 A CA -0.279 51.843 52.037 0.142 0.000 0.864 225 A CB -0.599 18.476 19.000 0.126 0.000 0.902 225 A HN 0.397 nan 8.150 nan 0.000 0.499 226 Y N 1.475 121.779 120.300 0.007 0.000 2.304 226 Y HA 0.561 5.111 4.550 -0.000 0.000 0.327 226 Y C 0.171 176.095 175.900 0.040 0.000 1.209 226 Y CA -0.470 57.632 58.100 0.004 0.000 1.299 226 Y CB 0.487 38.946 38.460 -0.001 0.000 1.249 226 Y HN 0.167 nan 8.280 nan 0.000 0.519 227 R N 2.706 122.624 120.500 -0.971 0.000 2.710 227 R HA 0.407 4.747 4.340 -0.000 0.000 0.270 227 R C -0.369 175.453 176.300 -0.796 0.000 1.021 227 R CA -0.467 55.270 56.100 -0.605 0.000 0.889 227 R CB 1.199 31.378 30.300 -0.200 0.000 1.243 227 R HN 0.938 nan 8.270 nan 0.000 0.464 228 G N -0.391 108.227 108.800 -0.304 0.000 2.508 228 G HA2 0.453 4.413 3.960 -0.000 0.000 0.278 228 G HA3 0.453 4.413 3.960 -0.000 0.000 0.278 228 G C 0.008 174.963 174.900 0.092 0.000 1.389 228 G CA -0.143 44.922 45.100 -0.057 0.000 1.050 228 G HN 0.505 nan 8.290 nan 0.000 0.522 229 G N -1.596 107.326 108.800 0.204 0.000 2.636 229 G HA2 0.360 4.320 3.960 -0.000 0.000 0.246 229 G HA3 0.360 4.320 3.960 -0.000 0.000 0.246 229 G C -0.833 174.236 174.900 0.281 0.000 1.216 229 G CA -0.476 44.774 45.100 0.250 0.000 0.854 229 G HN 0.375 nan 8.290 nan 0.000 0.572 230 F N 1.376 121.396 119.950 0.117 0.000 2.413 230 F HA 0.464 4.991 4.527 -0.000 0.000 0.359 230 F C 0.267 176.135 175.800 0.113 0.000 1.122 230 F CA -0.476 57.588 58.000 0.106 0.000 1.160 230 F CB 0.739 39.715 39.000 -0.039 0.000 1.146 230 F HN 0.221 nan 8.300 nan 0.000 0.514 231 T N 6.252 120.635 114.554 -0.286 0.000 2.847 231 T HA 0.336 4.686 4.350 -0.000 0.000 0.291 231 T C -1.787 172.777 174.700 -0.228 0.000 0.998 231 T CA -0.432 61.514 62.100 -0.257 0.000 0.967 231 T CB 0.580 69.445 68.868 -0.006 0.000 0.954 231 T HN 0.641 nan 8.240 nan 0.000 0.441 232 W N 4.762 125.694 121.300 -0.613 0.000 3.425 232 W HA 0.654 5.314 4.660 -0.000 0.000 0.318 232 W C -2.671 173.777 176.519 -0.118 0.000 1.201 232 W CA -1.053 56.087 57.345 -0.342 0.000 1.212 232 W CB 1.095 30.173 29.460 -0.636 0.000 1.355 232 W HN 0.537 nan 8.180 nan 0.000 0.515 233 L N 6.453 127.335 121.223 -0.569 0.000 2.313 233 L HA 0.493 4.833 4.340 -0.000 0.000 0.283 233 L C -0.306 175.880 176.870 -1.140 0.000 1.013 233 L CA -0.441 54.077 54.840 -0.538 0.000 0.816 233 L CB 1.139 43.114 42.059 -0.141 0.000 1.236 233 L HN 0.515 nan 8.230 nan 0.000 0.419 234 N N 3.124 121.195 118.700 -1.049 0.000 2.468 234 N HA -0.027 4.713 4.740 -0.000 0.000 0.265 234 N C 0.431 175.753 175.510 -0.314 0.000 1.199 234 N CA 0.204 52.773 53.050 -0.802 0.000 0.928 234 N CB 0.779 39.111 38.487 -0.259 0.000 1.059 234 N HN 0.653 nan 8.380 nan 0.000 0.467 235 D N 3.354 123.629 120.400 -0.209 0.000 2.144 235 D HA -0.203 4.437 4.640 -0.000 0.000 0.199 235 D C 1.536 177.764 176.300 -0.120 0.000 0.984 235 D CA 1.088 55.029 54.000 -0.100 0.000 0.834 235 D CB 0.078 40.868 40.800 -0.016 0.000 0.955 235 D HN 0.724 nan 8.370 nan 0.000 0.465 236 R N 0.099 120.472 120.500 -0.212 0.000 2.261 236 R HA -0.111 4.229 4.340 -0.000 0.000 0.236 236 R C 1.540 177.537 176.300 -0.505 0.000 1.141 236 R CA 1.068 56.944 56.100 -0.373 0.000 1.001 236 R CB -0.680 29.304 30.300 -0.525 0.000 0.866 236 R HN 0.221 nan 8.270 nan 0.000 0.468 237 F N 0.842 120.743 119.950 -0.081 0.000 2.704 237 F HA 0.254 4.780 4.527 -0.000 0.000 0.304 237 F C 0.683 176.468 175.800 -0.025 0.000 1.094 237 F CA -0.839 57.128 58.000 -0.056 0.000 1.275 237 F CB 0.447 39.378 39.000 -0.115 0.000 1.073 237 F HN -0.153 nan 8.300 nan 0.000 0.586 238 K N 2.190 122.641 120.400 0.085 0.000 2.466 238 K HA -0.098 4.222 4.320 -0.000 0.000 0.278 238 K C 0.447 177.097 176.600 0.083 0.000 1.048 238 K CA 0.641 56.969 56.287 0.069 0.000 1.088 238 K CB -0.063 32.447 32.500 0.017 0.000 0.884 238 K HN 0.344 nan 8.250 nan 0.000 0.478 239 E N 1.137 121.398 120.200 0.101 0.000 2.971 239 E HA -0.276 4.074 4.350 -0.000 0.000 0.278 239 E C -0.988 175.681 176.600 0.116 0.000 1.009 239 E CA 0.906 57.359 56.400 0.088 0.000 0.862 239 E CB -0.793 28.932 29.700 0.042 0.000 1.436 239 E HN 0.577 nan 8.360 nan 0.000 0.434 240 K N 0.975 121.471 120.400 0.161 0.000 2.182 240 K HA 0.382 4.702 4.320 -0.000 0.000 0.262 240 K C -0.156 176.571 176.600 0.213 0.000 0.957 240 K CA -0.548 55.843 56.287 0.172 0.000 0.842 240 K CB 1.723 34.328 32.500 0.175 0.000 1.099 240 K HN 0.042 nan 8.250 nan 0.000 0.438 241 E N 3.968 124.282 120.200 0.191 0.000 2.259 241 E HA 0.174 4.524 4.350 -0.000 0.000 0.281 241 E C -0.499 176.221 176.600 0.199 0.000 1.037 241 E CA -0.391 56.136 56.400 0.211 0.000 0.854 241 E CB 0.564 30.380 29.700 0.192 0.000 1.051 241 E HN 0.478 nan 8.360 nan 0.000 0.409 242 I N 0.854 121.551 120.570 0.212 0.000 2.957 242 I HA 0.705 4.875 4.170 -0.000 0.000 0.310 242 I C 0.610 176.850 176.117 0.205 0.000 1.063 242 I CA -0.991 60.440 61.300 0.218 0.000 1.033 242 I CB 1.714 39.857 38.000 0.239 0.000 1.230 242 I HN 0.561 nan 8.210 nan 0.000 0.447 243 G N 2.186 111.103 108.800 0.194 0.000 3.022 243 G HA2 0.202 4.161 3.960 -0.000 0.000 0.157 243 G HA3 0.202 4.161 3.960 -0.000 0.000 0.157 243 G C -0.164 174.893 174.900 0.263 0.000 1.691 243 G CA -0.503 44.701 45.100 0.172 0.000 1.079 243 G HN 0.800 nan 8.290 nan 0.000 0.549 244 E N -0.190 120.094 120.200 0.140 0.000 2.398 244 E HA 0.460 4.810 4.350 -0.000 0.000 0.263 244 E C 0.144 176.616 176.600 -0.214 0.000 1.046 244 E CA 0.381 56.791 56.400 0.018 0.000 0.908 244 E CB 1.033 30.729 29.700 -0.008 0.000 0.963 244 E HN 0.565 nan 8.360 nan 0.000 0.431 245 G N 1.212 109.463 108.800 -0.915 0.000 2.608 245 G HA2 0.549 4.509 3.960 -0.000 0.000 0.291 245 G HA3 0.549 4.509 3.960 -0.000 0.000 0.291 245 G C -1.157 172.957 174.900 -1.309 0.000 1.425 245 G CA -0.839 43.545 45.100 -1.193 0.000 0.787 245 G HN 0.438 nan 8.290 nan 0.000 0.484 246 M N -0.807 118.382 119.600 -0.686 0.000 2.575 246 M HA 0.833 5.313 4.480 -0.000 0.000 0.284 246 M C -1.670 174.474 176.300 -0.260 0.000 1.253 246 M CA -1.069 53.976 55.300 -0.425 0.000 0.861 246 M CB 2.200 34.544 32.600 -0.428 0.000 1.733 246 M HN 0.344 nan 8.290 nan 0.000 0.462 247 V N 1.792 121.548 119.914 -0.264 0.000 2.680 247 V HA 0.643 4.763 4.120 -0.000 0.000 0.309 247 V C -1.374 174.572 176.094 -0.247 0.000 1.052 247 V CA -0.349 61.816 62.300 -0.225 0.000 0.908 247 V CB 2.062 33.715 31.823 -0.284 0.000 1.001 247 V HN 0.754 nan 8.190 nan 0.000 0.431 248 F N 1.727 121.763 119.950 0.145 0.000 2.507 248 F HA 0.582 5.109 4.527 -0.000 0.000 0.325 248 F C -0.122 175.965 175.800 0.477 0.000 1.116 248 F CA -0.481 57.691 58.000 0.288 0.000 0.930 248 F CB 1.969 41.084 39.000 0.192 0.000 1.146 248 F HN 0.427 nan 8.300 nan 0.000 0.447 249 D N 1.591 122.335 120.400 0.573 0.000 2.649 249 D HA 0.484 5.124 4.640 -0.000 0.000 0.249 249 D C -1.030 175.344 176.300 0.124 0.000 1.112 249 D CA -0.242 53.964 54.000 0.343 0.000 0.850 249 D CB 2.340 43.263 40.800 0.205 0.000 1.399 249 D HN 0.105 nan 8.370 nan 0.000 0.503 250 V N 3.345 123.088 119.914 -0.284 0.000 2.637 250 V HA 0.106 4.226 4.120 -0.000 0.000 0.296 250 V C 0.437 176.405 176.094 -0.210 0.000 1.046 250 V CA -0.496 61.488 62.300 -0.527 0.000 1.066 250 V CB 0.555 31.881 31.823 -0.829 0.000 0.968 250 V HN 0.505 nan 8.190 nan 0.000 0.483 251 N N 3.231 121.856 118.700 -0.126 0.000 2.405 251 N HA 0.076 4.816 4.740 -0.000 0.000 0.260 251 N C 0.308 175.772 175.510 -0.077 0.000 1.152 251 N CA 0.158 53.179 53.050 -0.048 0.000 0.948 251 N CB 0.865 39.355 38.487 0.004 0.000 1.111 251 N HN 0.818 nan 8.380 nan 0.000 0.485 252 S N 1.162 116.827 115.700 -0.058 0.000 3.386 252 S HA -0.176 4.294 4.470 -0.000 0.000 0.403 252 S C 1.249 175.778 174.600 -0.120 0.000 0.893 252 S CA -0.080 58.091 58.200 -0.049 0.000 1.336 252 S CB -0.922 62.274 63.200 -0.007 0.000 0.925 252 S HN 0.588 nan 8.310 nan 0.000 0.589 253 L N 2.392 123.482 121.223 -0.220 0.000 1.990 253 L HA -0.136 4.204 4.340 -0.000 0.000 0.213 253 L C 1.781 178.413 176.870 -0.396 0.000 1.072 253 L CA 2.149 56.758 54.840 -0.385 0.000 0.755 253 L CB -0.525 41.190 42.059 -0.573 0.000 0.889 253 L HN 0.730 nan 8.230 nan 0.000 0.432 254 Y N -0.670 119.524 120.300 -0.177 0.000 2.206 254 Y HA -0.057 4.493 4.550 -0.000 0.000 0.292 254 Y C -0.241 175.566 175.900 -0.153 0.000 1.123 254 Y CA 1.109 59.050 58.100 -0.266 0.000 1.142 254 Y CB -1.767 36.389 38.460 -0.507 0.000 1.006 254 Y HN 0.278 nan 8.280 nan 0.000 0.518 255 P HA -0.200 nan 4.420 nan 0.000 0.218 255 P C 1.223 178.567 177.300 0.073 0.000 1.148 255 P CA 2.102 65.250 63.100 0.079 0.000 0.822 255 P CB -0.095 31.674 31.700 0.114 0.000 0.784 256 A N -0.500 122.326 122.820 0.010 0.000 1.930 256 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 256 A C 2.203 179.799 177.584 0.020 0.000 1.175 256 A CA 1.345 53.385 52.037 0.005 0.000 0.627 256 A CB -1.034 17.921 19.000 -0.076 0.000 0.815 256 A HN 0.090 nan 8.150 nan 0.000 0.443 257 Q N -0.531 119.258 119.800 -0.018 0.000 2.083 257 Q HA -0.028 4.311 4.340 -0.000 0.000 0.198 257 Q C 2.078 178.072 176.000 -0.010 0.000 0.969 257 Q CA 1.490 57.276 55.803 -0.028 0.000 0.838 257 Q CB -0.554 28.212 28.738 0.046 0.000 0.900 257 Q HN 0.774 nan 8.270 nan 0.000 0.436 258 M N -0.866 118.728 119.600 -0.011 0.000 2.213 258 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 258 M C 1.854 178.277 176.300 0.206 0.000 1.062 258 M CA 1.278 56.546 55.300 -0.053 0.000 1.105 258 M CB -0.321 31.996 32.600 -0.470 0.000 1.385 258 M HN 0.119 nan 8.290 nan 0.000 0.417 259 Y N 0.163 120.508 120.300 0.075 0.000 2.314 259 Y HA -0.167 4.383 4.550 -0.000 0.000 0.293 259 Y C 2.150 178.092 175.900 0.071 0.000 1.129 259 Y CA 1.575 59.747 58.100 0.120 0.000 1.201 259 Y CB 0.369 38.886 38.460 0.096 0.000 0.999 259 Y HN 0.290 nan 8.280 nan 0.000 0.541 260 S N -1.978 113.782 115.700 0.101 0.000 2.820 260 S HA 0.350 4.820 4.470 -0.000 0.000 0.265 260 S C 0.116 174.626 174.600 -0.151 0.000 1.043 260 S CA -0.713 57.478 58.200 -0.014 0.000 1.245 260 S CB 0.213 63.461 63.200 0.080 0.000 1.187 260 S HN -0.043 nan 8.310 nan 0.000 0.673 261 R N 1.139 121.483 120.500 -0.260 0.000 2.577 261 R HA 0.417 4.756 4.340 -0.000 0.000 0.269 261 R C -0.487 175.630 176.300 -0.304 0.000 1.084 261 R CA -0.859 54.884 56.100 -0.595 0.000 1.163 261 R CB 0.240 29.846 30.300 -1.156 0.000 1.100 261 R HN 0.320 nan 8.270 nan 0.000 0.547 262 L N 2.573 123.646 121.223 -0.250 0.000 2.369 262 L HA 0.239 4.579 4.340 -0.000 0.000 0.279 262 L C -0.707 176.276 176.870 0.189 0.000 1.108 262 L CA 0.552 55.423 54.840 0.053 0.000 0.852 262 L CB -0.012 42.153 42.059 0.177 0.000 1.169 262 L HN 0.338 nan 8.230 nan 0.000 0.452 263 L N 7.345 128.650 121.223 0.137 0.000 2.342 263 L HA 0.665 5.005 4.340 -0.000 0.000 0.271 263 L C -2.190 174.723 176.870 0.072 0.000 1.008 263 L CA -1.956 52.970 54.840 0.144 0.000 0.818 263 L CB 2.169 44.376 42.059 0.246 0.000 1.296 263 L HN 0.482 nan 8.230 nan 0.000 0.427 264 P HA 0.241 nan 4.420 nan 0.000 0.276 264 P C -1.791 175.714 177.300 0.341 0.000 1.244 264 P CA -0.040 63.035 63.100 -0.041 0.000 0.801 264 P CB 1.079 32.463 31.700 -0.526 0.000 1.006 265 Y N -1.906 118.525 120.300 0.218 0.000 2.677 265 Y HA 0.588 5.138 4.550 -0.000 0.000 0.334 265 Y C -0.068 175.917 175.900 0.142 0.000 1.196 265 Y CA -0.327 57.825 58.100 0.087 0.000 1.059 265 Y CB 0.497 38.892 38.460 -0.108 0.000 1.315 265 Y HN 0.947 nan 8.280 nan 0.000 0.455 266 G N 1.470 110.334 108.800 0.107 0.000 2.693 266 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.226 266 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.226 266 G C -1.053 174.001 174.900 0.257 0.000 1.354 266 G CA -0.045 45.117 45.100 0.102 0.000 0.873 266 G HN 1.078 nan 8.290 nan 0.000 0.562 267 E N 1.034 121.341 120.200 0.180 0.000 2.289 267 E HA 0.596 4.946 4.350 -0.000 0.000 0.278 267 E C -1.923 174.763 176.600 0.142 0.000 1.032 267 E CA -1.263 55.247 56.400 0.183 0.000 0.854 267 E CB 0.748 30.519 29.700 0.118 0.000 1.046 267 E HN 0.396 nan 8.360 nan 0.000 0.409 268 P HA 0.256 nan 4.420 nan 0.000 0.277 268 P C -0.730 176.457 177.300 -0.188 0.000 1.240 268 P CA -0.114 62.838 63.100 -0.246 0.000 0.798 268 P CB 0.677 32.130 31.700 -0.412 0.000 0.979 269 I N 1.708 122.117 120.570 -0.268 0.000 2.378 269 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 269 I C -0.183 175.865 176.117 -0.114 0.000 0.992 269 I CA -1.041 60.130 61.300 -0.215 0.000 1.154 269 I CB 1.734 39.495 38.000 -0.399 0.000 1.315 269 I HN -0.014 nan 8.210 nan 0.000 0.448 270 V N 6.961 126.829 119.914 -0.077 0.000 2.732 270 V HA 0.354 4.474 4.120 -0.000 0.000 0.297 270 V C -0.314 175.797 176.094 0.029 0.000 1.060 270 V CA -0.166 62.090 62.300 -0.074 0.000 1.038 270 V CB 1.028 32.813 31.823 -0.063 0.000 1.003 270 V HN 0.571 nan 8.190 nan 0.000 0.481 271 F N 0.809 120.757 119.950 -0.004 0.000 2.626 271 F HA 0.793 5.320 4.527 -0.000 0.000 0.311 271 F C -0.616 175.196 175.800 0.020 0.000 1.088 271 F CA -1.234 56.759 58.000 -0.011 0.000 0.949 271 F CB 1.563 40.553 39.000 -0.018 0.000 1.322 271 F HN 0.442 nan 8.300 nan 0.000 0.461 272 E N 0.917 121.259 120.200 0.237 0.000 2.222 272 E HA 0.576 4.926 4.350 -0.000 0.000 0.272 272 E C 0.443 177.186 176.600 0.238 0.000 0.982 272 E CA -0.019 56.465 56.400 0.140 0.000 0.842 272 E CB 1.685 31.433 29.700 0.081 0.000 1.144 272 E HN 1.208 nan 8.360 nan 0.000 0.397 273 G N 2.864 111.762 108.800 0.164 0.000 2.552 273 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.265 273 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.265 273 G C -0.372 174.689 174.900 0.269 0.000 1.234 273 G CA 0.215 45.419 45.100 0.173 0.000 0.944 273 G HN 0.588 nan 8.290 nan 0.000 0.568 274 K N -0.141 120.328 120.400 0.115 0.000 2.218 274 K HA 0.457 4.777 4.320 -0.000 0.000 0.276 274 K C 0.425 176.932 176.600 -0.155 0.000 1.022 274 K CA -0.641 55.589 56.287 -0.095 0.000 0.946 274 K CB 0.514 32.690 32.500 -0.540 0.000 1.000 274 K HN 0.636 nan 8.250 nan 0.000 0.468 275 Y N 3.013 123.075 120.300 -0.396 0.000 2.607 275 Y HA 0.137 4.687 4.550 -0.000 0.000 0.348 275 Y C -0.854 174.694 175.900 -0.587 0.000 1.261 275 Y CA 0.254 57.798 58.100 -0.927 0.000 1.480 275 Y CB 0.692 38.443 38.460 -1.182 0.000 1.358 275 Y HN 0.210 nan 8.280 nan 0.000 0.630 276 V N 6.798 125.787 119.914 -1.541 0.000 2.569 276 V HA 0.042 4.162 4.120 -0.000 0.000 0.301 276 V C -0.803 174.550 176.094 -1.235 0.000 1.044 276 V CA -1.459 60.238 62.300 -1.006 0.000 0.874 276 V CB 1.416 32.900 31.823 -0.566 0.000 1.002 276 V HN 0.968 nan 8.190 nan 0.000 0.424 277 W N 5.617 126.437 121.300 -0.799 0.000 2.601 277 W HA -0.058 4.602 4.660 -0.000 0.000 0.333 277 W C -0.637 175.712 176.519 -0.283 0.000 1.080 277 W CA 0.949 58.064 57.345 -0.383 0.000 1.212 277 W CB 0.439 29.823 29.460 -0.126 0.000 1.127 277 W HN 0.712 nan 8.180 nan 0.000 0.558 278 D N 5.573 125.319 120.400 -1.090 0.000 2.386 278 D HA 0.011 4.651 4.640 -0.000 0.000 0.247 278 D C 0.851 176.546 176.300 -1.009 0.000 1.336 278 D CA -0.270 53.263 54.000 -0.779 0.000 0.976 278 D CB 0.952 41.559 40.800 -0.322 0.000 1.257 278 D HN 0.654 nan 8.370 nan 0.000 0.570 279 E N 2.280 121.936 120.200 -0.906 0.000 2.171 279 E HA -0.206 4.143 4.350 -0.000 0.000 0.197 279 E C 0.287 176.739 176.600 -0.248 0.000 0.997 279 E CA 1.195 57.320 56.400 -0.459 0.000 0.810 279 E CB 0.394 30.081 29.700 -0.023 0.000 0.738 279 E HN 0.435 nan 8.360 nan 0.000 0.467 280 D N -1.032 119.258 120.400 -0.183 0.000 2.347 280 D HA -0.065 4.575 4.640 -0.000 0.000 0.213 280 D C -0.248 175.803 176.300 -0.414 0.000 0.985 280 D CA 0.684 54.573 54.000 -0.186 0.000 0.879 280 D CB 0.274 41.038 40.800 -0.059 0.000 0.919 280 D HN 0.261 nan 8.370 nan 0.000 0.526 281 Y N -0.719 119.473 120.300 -0.180 0.000 2.490 281 Y HA 0.245 4.795 4.550 -0.000 0.000 0.346 281 Y C -1.901 173.944 175.900 -0.091 0.000 1.023 281 Y CA -1.728 56.315 58.100 -0.094 0.000 1.142 281 Y CB 1.624 40.054 38.460 -0.050 0.000 1.126 281 Y HN -0.119 nan 8.280 nan 0.000 0.647 282 P HA -0.115 nan 4.420 nan 0.000 0.220 282 P C -0.099 177.313 177.300 0.187 0.000 1.148 282 P CA 1.483 64.585 63.100 0.002 0.000 0.803 282 P CB 0.559 32.331 31.700 0.120 0.000 0.782 283 L N -0.239 121.076 121.223 0.154 0.000 2.331 283 L HA 0.477 4.817 4.340 -0.000 0.000 0.275 283 L C 0.576 177.643 176.870 0.328 0.000 1.022 283 L CA -0.883 54.053 54.840 0.160 0.000 0.812 283 L CB 1.118 43.075 42.059 -0.171 0.000 1.257 283 L HN 0.165 nan 8.230 nan 0.000 0.435 284 H N 1.345 120.562 119.070 0.246 0.000 3.014 284 H HA 0.547 5.103 4.556 -0.000 0.000 0.337 284 H C -1.783 173.827 175.328 0.470 0.000 1.320 284 H CA -0.937 55.320 56.048 0.348 0.000 1.128 284 H CB 1.801 31.443 29.762 -0.200 0.000 1.862 284 H HN 0.452 nan 8.280 nan 0.000 0.536 285 I N 1.800 122.704 120.570 0.556 0.000 2.406 285 I HA 0.160 4.330 4.170 -0.000 0.000 0.290 285 I C -0.595 175.793 176.117 0.453 0.000 0.999 285 I CA -0.624 60.907 61.300 0.386 0.000 1.124 285 I CB 2.089 40.384 38.000 0.491 0.000 1.289 285 I HN 0.448 nan 8.210 nan 0.000 0.441 286 Q N 4.941 124.941 119.800 0.333 0.000 2.322 286 Q HA 0.297 4.637 4.340 -0.000 0.000 0.265 286 Q C -0.930 175.113 176.000 0.071 0.000 0.985 286 Q CA -0.565 55.434 55.803 0.328 0.000 0.849 286 Q CB 0.994 29.993 28.738 0.435 0.000 1.274 286 Q HN 0.510 nan 8.270 nan 0.000 0.449 287 H N 5.022 123.865 119.070 -0.379 0.000 2.652 287 H HA 0.511 5.067 4.556 -0.000 0.000 0.298 287 H C -0.863 174.223 175.328 -0.403 0.000 1.076 287 H CA -0.597 54.909 56.048 -0.903 0.000 1.360 287 H CB -0.030 28.698 29.762 -1.722 0.000 1.421 287 H HN 0.702 nan 8.280 nan 0.000 0.464 288 I N 2.039 122.396 120.570 -0.354 0.000 3.074 288 I HA 0.666 4.835 4.170 -0.000 0.000 0.310 288 I C -1.298 174.624 176.117 -0.325 0.000 1.153 288 I CA -1.245 59.840 61.300 -0.359 0.000 0.993 288 I CB 2.575 40.427 38.000 -0.248 0.000 1.237 288 I HN 0.427 nan 8.210 nan 0.000 0.443 289 R N 2.830 123.148 120.500 -0.303 0.000 2.621 289 R HA 0.821 5.161 4.340 -0.000 0.000 0.292 289 R C -1.249 174.960 176.300 -0.152 0.000 0.969 289 R CA -0.444 55.544 56.100 -0.186 0.000 0.887 289 R CB 1.998 32.191 30.300 -0.178 0.000 1.180 289 R HN 1.064 nan 8.270 nan 0.000 0.450 290 C N -0.791 118.468 119.300 -0.068 0.000 3.216 290 C HA 0.494 4.954 4.460 -0.000 0.000 0.346 290 C C -1.258 173.748 174.990 0.028 0.000 1.384 290 C CA -0.966 58.033 59.018 -0.032 0.000 1.208 290 C CB 1.358 29.068 27.740 -0.050 0.000 1.483 290 C HN 0.868 nan 8.230 nan 0.000 0.453 291 E N 0.097 120.328 120.200 0.052 0.000 2.235 291 E HA 0.869 5.219 4.350 -0.000 0.000 0.265 291 E C -1.177 175.503 176.600 0.133 0.000 0.940 291 E CA -0.332 56.071 56.400 0.005 0.000 0.819 291 E CB 2.105 31.830 29.700 0.042 0.000 1.206 291 E HN 0.686 nan 8.360 nan 0.000 0.409 292 F N -1.239 118.775 119.950 0.107 0.000 2.668 292 F HA 0.600 5.127 4.527 -0.000 0.000 0.309 292 F C -1.244 174.683 175.800 0.211 0.000 1.117 292 F CA -1.045 57.000 58.000 0.075 0.000 0.951 292 F CB 1.408 40.339 39.000 -0.115 0.000 1.323 292 F HN 0.089 nan 8.300 nan 0.000 0.451 293 E N 2.432 122.947 120.200 0.525 0.000 2.260 293 E HA 0.310 4.660 4.350 -0.000 0.000 0.266 293 E C -1.460 175.380 176.600 0.400 0.000 0.887 293 E CA -0.825 55.840 56.400 0.443 0.000 0.777 293 E CB 2.812 32.729 29.700 0.362 0.000 1.205 293 E HN 0.842 nan 8.360 nan 0.000 0.414 294 L N 2.787 124.212 121.223 0.338 0.000 2.540 294 L HA 0.040 4.380 4.340 -0.000 0.000 0.276 294 L C 0.152 176.980 176.870 -0.071 0.000 1.212 294 L CA 0.618 55.398 54.840 -0.100 0.000 0.893 294 L CB 0.190 42.194 42.059 -0.092 0.000 1.138 294 L HN 0.288 nan 8.230 nan 0.000 0.491 295 K N 4.164 124.446 120.400 -0.196 0.000 2.326 295 K HA 0.089 4.409 4.320 -0.000 0.000 0.275 295 K C -0.149 176.462 176.600 0.020 0.000 1.018 295 K CA -0.300 55.928 56.287 -0.099 0.000 0.962 295 K CB 0.515 32.854 32.500 -0.268 0.000 0.953 295 K HN 0.646 nan 8.250 nan 0.000 0.475 296 E N 0.799 121.021 120.200 0.036 0.000 2.465 296 E HA -0.053 4.297 4.350 -0.000 0.000 0.260 296 E C 0.567 177.142 176.600 -0.041 0.000 0.980 296 E CA 0.818 57.230 56.400 0.021 0.000 0.927 296 E CB 0.132 29.845 29.700 0.022 0.000 0.934 296 E HN 0.773 nan 8.360 nan 0.000 0.459 297 G N 3.170 111.868 108.800 -0.169 0.000 2.157 297 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 297 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 297 G C -0.640 173.472 174.900 -1.313 0.000 0.979 297 G CA 0.290 45.009 45.100 -0.635 0.000 0.650 297 G HN 0.508 nan 8.290 nan 0.000 0.529 298 Y N -0.369 119.531 120.300 -0.667 0.000 2.509 298 Y HA 0.700 5.250 4.550 -0.000 0.000 0.341 298 Y C 1.036 176.784 175.900 -0.253 0.000 1.038 298 Y CA -1.144 56.600 58.100 -0.594 0.000 1.089 298 Y CB 1.209 39.327 38.460 -0.572 0.000 1.241 298 Y HN 0.105 nan 8.280 nan 0.000 0.468 299 I N 4.657 125.250 120.570 0.038 0.000 2.474 299 I HA 0.220 4.390 4.170 -0.000 0.000 0.287 299 I C -2.313 173.678 176.117 -0.209 0.000 1.048 299 I CA -1.984 59.218 61.300 -0.163 0.000 1.383 299 I CB 0.947 38.695 38.000 -0.420 0.000 1.412 299 I HN 0.300 nan 8.210 nan 0.000 0.531 300 P HA 0.061 nan 4.420 nan 0.000 0.271 300 P C 0.357 177.548 177.300 -0.182 0.000 1.220 300 P CA -0.037 63.000 63.100 -0.105 0.000 0.768 300 P CB 0.732 32.514 31.700 0.136 0.000 0.848 301 T N -0.408 114.158 114.554 0.021 0.000 2.954 301 T HA 0.227 4.577 4.350 -0.000 0.000 0.252 301 T C 0.730 175.536 174.700 0.178 0.000 0.983 301 T CA 0.025 62.064 62.100 -0.102 0.000 0.941 301 T CB -0.361 68.310 68.868 -0.328 0.000 1.141 301 T HN 0.127 nan 8.240 nan 0.000 0.500 302 I N 2.982 123.638 120.570 0.142 0.000 2.581 302 I HA 0.159 4.329 4.170 -0.000 0.000 0.285 302 I C 0.351 176.567 176.117 0.165 0.000 1.129 302 I CA -0.067 61.199 61.300 -0.057 0.000 1.397 302 I CB 0.673 38.326 38.000 -0.578 0.000 1.399 302 I HN 0.343 nan 8.210 nan 0.000 0.537 303 Q N 6.990 126.869 119.800 0.132 0.000 2.257 303 Q HA 0.426 4.766 4.340 -0.000 0.000 0.255 303 Q C -0.466 175.542 176.000 0.013 0.000 0.920 303 Q CA -0.786 55.039 55.803 0.036 0.000 0.927 303 Q CB 1.231 29.984 28.738 0.026 0.000 1.229 303 Q HN 0.558 nan 8.270 nan 0.000 0.433 304 I N 4.220 124.784 120.570 -0.010 0.000 2.683 304 I HA -0.033 4.137 4.170 -0.000 0.000 0.286 304 I C 0.295 176.441 176.117 0.048 0.000 1.175 304 I CA 0.353 61.653 61.300 0.000 0.000 1.429 304 I CB 0.363 38.316 38.000 -0.080 0.000 1.371 304 I HN 0.462 nan 8.210 nan 0.000 0.569 305 K N 7.076 127.505 120.400 0.049 0.000 2.349 305 K HA 0.151 4.471 4.320 -0.000 0.000 0.288 305 K C 0.174 176.868 176.600 0.157 0.000 1.058 305 K CA -0.468 55.872 56.287 0.089 0.000 0.953 305 K CB 0.575 33.112 32.500 0.062 0.000 0.997 305 K HN 0.503 nan 8.250 nan 0.000 0.477 306 R N 2.681 123.303 120.500 0.204 0.000 2.351 306 R HA 0.023 4.363 4.340 -0.000 0.000 0.318 306 R C -0.457 175.959 176.300 0.193 0.000 1.055 306 R CA 0.340 56.597 56.100 0.260 0.000 0.968 306 R CB 0.378 30.781 30.300 0.172 0.000 0.974 306 R HN 0.712 nan 8.270 nan 0.000 0.439 307 S N 4.497 120.327 115.700 0.218 0.000 3.571 307 S HA 0.206 4.676 4.470 -0.000 0.000 0.175 307 S C 0.500 175.207 174.600 0.178 0.000 0.907 307 S CA -0.613 57.681 58.200 0.158 0.000 1.087 307 S CB 0.225 63.497 63.200 0.120 0.000 1.471 307 S HN 0.664 nan 8.310 nan 0.000 0.877 308 R N 0.490 121.099 120.500 0.181 0.000 2.568 308 R HA 0.416 4.756 4.340 -0.000 0.000 0.288 308 R C -1.144 175.306 176.300 0.250 0.000 1.077 308 R CA -0.032 56.185 56.100 0.195 0.000 1.102 308 R CB -0.114 30.266 30.300 0.135 0.000 1.278 308 R HN 0.268 nan 8.270 nan 0.000 0.560 309 F N 1.131 121.117 119.950 0.059 0.000 2.561 309 F HA 0.437 4.964 4.527 -0.000 0.000 0.321 309 F C -0.690 175.117 175.800 0.012 0.000 1.065 309 F CA -1.543 56.410 58.000 -0.078 0.000 0.934 309 F CB 1.165 40.125 39.000 -0.066 0.000 1.215 309 F HN 0.036 nan 8.300 nan 0.000 0.471 310 Y N -0.062 119.806 120.300 -0.720 0.000 3.017 310 Y HA 0.393 4.942 4.550 -0.000 0.000 0.267 310 Y C -0.733 174.855 175.900 -0.520 0.000 1.967 310 Y CA -1.987 55.820 58.100 -0.488 0.000 1.048 310 Y CB -0.167 38.176 38.460 -0.194 0.000 2.447 310 Y HN 0.361 nan 8.280 nan 0.000 0.389 311 K N 1.802 122.335 120.400 0.222 0.000 2.524 311 K HA 0.206 4.526 4.320 -0.000 0.000 0.233 311 K C -0.120 176.457 176.600 -0.038 0.000 1.251 311 K CA 1.517 57.872 56.287 0.114 0.000 1.383 311 K CB -1.765 30.857 32.500 0.204 0.000 1.044 311 K HN 1.075 nan 8.250 nan 0.000 0.461 312 G N 2.290 111.010 108.800 -0.134 0.000 2.681 312 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.210 312 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.210 312 G C -0.735 174.100 174.900 -0.108 0.000 3.399 312 G CA -1.027 44.009 45.100 -0.107 0.000 0.649 312 G HN 0.504 nan 8.290 nan 0.000 0.428 313 N N 0.848 119.530 118.700 -0.031 0.000 2.356 313 N HA 0.222 4.962 4.740 -0.000 0.000 0.252 313 N C -0.129 175.353 175.510 -0.046 0.000 1.241 313 N CA 0.703 53.715 53.050 -0.064 0.000 0.861 313 N CB 0.890 39.351 38.487 -0.042 0.000 1.075 313 N HN 0.542 nan 8.380 nan 0.000 0.461 314 E N 2.405 122.526 120.200 -0.131 0.000 2.246 314 E HA 0.226 4.576 4.350 -0.000 0.000 0.266 314 E C -1.607 174.833 176.600 -0.267 0.000 0.880 314 E CA -0.577 55.802 56.400 -0.036 0.000 0.762 314 E CB 0.885 30.679 29.700 0.158 0.000 1.180 314 E HN 0.431 nan 8.360 nan 0.000 0.416 315 Y N 3.013 123.461 120.300 0.245 0.000 2.352 315 Y HA 0.366 4.916 4.550 -0.000 0.000 0.339 315 Y C 0.008 176.052 175.900 0.239 0.000 0.992 315 Y CA -0.839 57.396 58.100 0.225 0.000 1.100 315 Y CB 1.261 39.861 38.460 0.232 0.000 1.192 315 Y HN 0.359 nan 8.280 nan 0.000 0.458 316 L N 3.739 125.176 121.223 0.356 0.000 2.326 316 L HA 0.339 4.679 4.340 -0.000 0.000 0.278 316 L C 0.938 178.114 176.870 0.511 0.000 1.092 316 L CA -0.236 54.834 54.840 0.383 0.000 0.810 316 L CB 1.067 43.377 42.059 0.418 0.000 1.153 316 L HN 0.713 nan 8.230 nan 0.000 0.439 317 K N 0.852 121.519 120.400 0.445 0.000 2.262 317 K HA 0.081 4.401 4.320 -0.000 0.000 0.200 317 K C 0.336 177.267 176.600 0.552 0.000 1.049 317 K CA 0.465 57.012 56.287 0.434 0.000 0.979 317 K CB 0.395 33.061 32.500 0.277 0.000 0.773 317 K HN 0.725 nan 8.250 nan 0.000 0.474 318 S N -1.136 114.839 115.700 0.458 0.000 2.565 318 S HA 0.116 4.586 4.470 -0.000 0.000 0.269 318 S C 0.415 174.807 174.600 -0.345 0.000 1.153 318 S CA -0.635 57.651 58.200 0.144 0.000 0.835 318 S CB 1.542 64.790 63.200 0.081 0.000 1.122 318 S HN 0.057 nan 8.310 nan 0.000 0.462 319 S N 0.670 115.746 115.700 -1.042 0.000 2.515 319 S HA 0.302 4.772 4.470 -0.000 0.000 0.231 319 S C 1.539 175.940 174.600 -0.331 0.000 0.987 319 S CA 0.290 57.988 58.200 -0.838 0.000 0.936 319 S CB -1.197 61.444 63.200 -0.932 0.000 0.766 319 S HN 2.475 nan 8.310 nan 0.000 0.528 320 G N 1.226 109.892 108.800 -0.224 0.000 2.386 320 G HA2 0.088 4.048 3.960 -0.000 0.000 0.295 320 G HA3 0.088 4.048 3.960 -0.000 0.000 0.295 320 G C 1.073 175.908 174.900 -0.108 0.000 0.979 320 G CA 0.420 45.450 45.100 -0.117 0.000 1.193 320 G HN 1.664 nan 8.290 nan 0.000 0.508 321 G N -1.169 107.559 108.800 -0.119 0.000 2.417 321 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.233 321 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.233 321 G C 0.564 175.406 174.900 -0.096 0.000 1.103 321 G CA 1.051 46.093 45.100 -0.097 0.000 0.647 321 G HN 0.910 nan 8.290 nan 0.000 0.512 322 E N 0.374 120.510 120.200 -0.106 0.000 2.385 322 E HA 0.639 4.989 4.350 -0.000 0.000 0.254 322 E C 0.665 177.202 176.600 -0.105 0.000 1.228 322 E CA -0.421 55.925 56.400 -0.090 0.000 0.956 322 E CB 0.712 30.365 29.700 -0.077 0.000 1.116 322 E HN 0.485 nan 8.360 nan 0.000 0.507 323 I N 0.609 121.136 120.570 -0.071 0.000 2.412 323 I HA 0.350 4.520 4.170 -0.000 0.000 0.296 323 I C -0.105 175.995 176.117 -0.029 0.000 0.987 323 I CA -0.893 60.372 61.300 -0.058 0.000 1.180 323 I CB 1.736 39.711 38.000 -0.042 0.000 1.340 323 I HN 0.330 nan 8.210 nan 0.000 0.455 324 A N 3.901 126.723 122.820 0.003 0.000 2.301 324 A HA 0.475 4.795 4.320 -0.000 0.000 0.312 324 A C -0.881 176.730 177.584 0.044 0.000 1.182 324 A CA -0.357 51.724 52.037 0.073 0.000 0.826 324 A CB 0.739 19.886 19.000 0.244 0.000 1.134 324 A HN 0.743 nan 8.150 nan 0.000 0.501 325 D N 1.873 122.309 120.400 0.059 0.000 2.440 325 D HA 0.595 5.235 4.640 -0.000 0.000 0.239 325 D C -0.929 175.450 176.300 0.130 0.000 1.084 325 D CA -0.027 54.020 54.000 0.078 0.000 0.843 325 D CB 0.443 41.307 40.800 0.107 0.000 1.097 325 D HN 0.409 nan 8.370 nan 0.000 0.531 326 L N 2.565 123.860 121.223 0.119 0.000 2.350 326 L HA 0.676 5.016 4.340 -0.000 0.000 0.260 326 L C -1.177 175.811 176.870 0.197 0.000 1.015 326 L CA -0.984 53.958 54.840 0.170 0.000 0.821 326 L CB 1.988 44.087 42.059 0.066 0.000 1.370 326 L HN 0.359 nan 8.230 nan 0.000 0.416 327 W N 2.889 124.253 121.300 0.108 0.000 2.471 327 W HA 0.746 5.406 4.660 -0.000 0.000 0.318 327 W C -1.098 175.456 176.519 0.059 0.000 1.034 327 W CA -0.208 57.215 57.345 0.130 0.000 1.224 327 W CB 1.304 30.847 29.460 0.138 0.000 1.335 327 W HN 0.089 nan 8.180 nan 0.000 0.452 328 L N 3.301 124.642 121.223 0.196 0.000 2.401 328 L HA 0.552 4.892 4.340 -0.000 0.000 0.266 328 L C 0.607 177.443 176.870 -0.057 0.000 0.991 328 L CA -1.152 53.711 54.840 0.038 0.000 0.818 328 L CB 1.935 43.983 42.059 -0.019 0.000 1.321 328 L HN 0.408 nan 8.230 nan 0.000 0.413 329 S N 0.178 115.736 115.700 -0.238 0.000 2.584 329 S HA 0.045 4.515 4.470 -0.000 0.000 0.270 329 S C 1.039 175.398 174.600 -0.401 0.000 1.346 329 S CA -0.307 57.611 58.200 -0.469 0.000 1.018 329 S CB 0.607 63.196 63.200 -1.019 0.000 0.899 329 S HN 0.821 nan 8.310 nan 0.000 0.542 330 N N 1.138 119.574 118.700 -0.440 0.000 2.381 330 N HA -0.122 4.618 4.740 -0.000 0.000 0.182 330 N C 1.377 176.698 175.510 -0.316 0.000 1.025 330 N CA 1.095 53.901 53.050 -0.407 0.000 0.888 330 N CB -0.816 37.425 38.487 -0.411 0.000 0.965 330 N HN 0.436 nan 8.380 nan 0.000 0.438 331 V N 1.995 121.631 119.914 -0.464 0.000 2.323 331 V HA -0.169 3.951 4.120 -0.000 0.000 0.244 331 V C 2.036 177.915 176.094 -0.359 0.000 1.041 331 V CA 1.810 63.748 62.300 -0.604 0.000 1.025 331 V CB -0.487 30.738 31.823 -0.995 0.000 0.656 331 V HN 0.218 nan 8.190 nan 0.000 0.451 332 D N -0.034 120.170 120.400 -0.327 0.000 2.144 332 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 332 D C 2.040 178.250 176.300 -0.151 0.000 0.978 332 D CA 1.079 54.952 54.000 -0.212 0.000 0.833 332 D CB -0.032 40.645 40.800 -0.205 0.000 0.961 332 D HN 0.328 nan 8.370 nan 0.000 0.470 333 L N 1.661 122.799 121.223 -0.141 0.000 2.046 333 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 333 L C 1.983 178.833 176.870 -0.034 0.000 1.077 333 L CA 1.720 56.520 54.840 -0.067 0.000 0.747 333 L CB -0.402 41.648 42.059 -0.015 0.000 0.896 333 L HN -0.196 nan 8.230 nan 0.000 0.432 334 E N -0.214 119.962 120.200 -0.040 0.000 2.110 334 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 334 E C 2.372 178.995 176.600 0.037 0.000 0.988 334 E CA 1.292 57.698 56.400 0.010 0.000 0.804 334 E CB -0.455 29.247 29.700 0.003 0.000 0.745 334 E HN 0.525 nan 8.360 nan 0.000 0.458 335 L N 0.200 121.433 121.223 0.016 0.000 2.046 335 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 335 L C 2.627 179.495 176.870 -0.002 0.000 1.077 335 L CA 0.977 55.818 54.840 0.001 0.000 0.747 335 L CB -0.242 41.748 42.059 -0.115 0.000 0.896 335 L HN 0.203 nan 8.230 nan 0.000 0.432 336 M N -0.227 119.357 119.600 -0.026 0.000 2.132 336 M HA -0.256 4.224 4.480 -0.000 0.000 0.263 336 M C 2.117 178.465 176.300 0.079 0.000 1.065 336 M CA 1.809 57.120 55.300 0.018 0.000 1.122 336 M CB -0.004 32.506 32.600 -0.150 0.000 1.365 336 M HN 0.031 nan 8.290 nan 0.000 0.411 337 K N -0.166 120.246 120.400 0.019 0.000 2.209 337 K HA -0.196 4.124 4.320 -0.000 0.000 0.204 337 K C 1.876 178.455 176.600 -0.035 0.000 1.048 337 K CA 1.566 57.854 56.287 0.002 0.000 0.940 337 K CB -0.119 32.390 32.500 0.015 0.000 0.729 337 K HN 0.519 nan 8.250 nan 0.000 0.451 338 E N 0.205 120.394 120.200 -0.018 0.000 2.086 338 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 338 E C 1.515 177.849 176.600 -0.443 0.000 0.975 338 E CA 0.709 57.032 56.400 -0.129 0.000 0.813 338 E CB 0.184 29.897 29.700 0.021 0.000 0.768 338 E HN 0.458 nan 8.360 nan 0.000 0.457 339 H N -1.745 117.073 119.070 -0.420 0.000 2.548 339 H HA 0.056 4.612 4.556 -0.000 0.000 0.268 339 H C -0.236 174.679 175.328 -0.688 0.000 0.975 339 H CA 0.339 55.981 56.048 -0.678 0.000 1.195 339 H CB 0.479 29.993 29.762 -0.413 0.000 1.397 339 H HN 0.108 nan 8.280 nan 0.000 0.572 340 Y N 0.114 120.279 120.300 -0.225 0.000 2.576 340 Y HA 0.208 4.758 4.550 -0.000 0.000 0.346 340 Y C -0.162 175.625 175.900 -0.188 0.000 1.018 340 Y CA -1.292 56.712 58.100 -0.160 0.000 1.050 340 Y CB 1.443 39.831 38.460 -0.120 0.000 1.280 340 Y HN -0.089 nan 8.280 nan 0.000 0.474 341 D N 2.753 123.157 120.400 0.007 0.000 2.280 341 D HA 0.364 5.004 4.640 -0.000 0.000 0.243 341 D C -0.791 175.275 176.300 -0.390 0.000 1.129 341 D CA -0.031 53.834 54.000 -0.225 0.000 0.848 341 D CB 1.317 41.965 40.800 -0.252 0.000 1.107 341 D HN 0.352 nan 8.370 nan 0.000 0.471 342 L N 2.841 123.820 121.223 -0.407 0.000 2.309 342 L HA 0.414 4.754 4.340 -0.000 0.000 0.282 342 L C -0.641 175.948 176.870 -0.468 0.000 1.036 342 L CA -0.871 53.772 54.840 -0.329 0.000 0.806 342 L CB 0.754 42.726 42.059 -0.146 0.000 1.220 342 L HN 0.274 nan 8.230 nan 0.000 0.429 343 Y N 1.561 121.873 120.300 0.021 0.000 2.446 343 Y HA 0.304 4.854 4.550 -0.000 0.000 0.345 343 Y C 0.343 176.220 175.900 -0.038 0.000 0.984 343 Y CA -1.215 56.879 58.100 -0.010 0.000 1.058 343 Y CB 1.530 39.983 38.460 -0.013 0.000 1.220 343 Y HN 0.594 nan 8.280 nan 0.000 0.455 344 N N 0.327 119.101 118.700 0.122 0.000 2.688 344 N HA -0.157 4.582 4.740 -0.000 0.000 0.258 344 N C -1.230 174.255 175.510 -0.042 0.000 1.016 344 N CA 0.360 53.428 53.050 0.030 0.000 0.747 344 N CB -1.065 37.435 38.487 0.023 0.000 0.895 344 N HN 0.298 nan 8.380 nan 0.000 0.543 345 V N 0.822 120.681 119.914 -0.091 0.000 2.508 345 V HA 0.077 4.197 4.120 -0.000 0.000 0.281 345 V C 0.874 176.793 176.094 -0.292 0.000 1.041 345 V CA 0.060 62.217 62.300 -0.238 0.000 1.016 345 V CB 1.086 32.706 31.823 -0.339 0.000 0.984 345 V HN 0.175 nan 8.190 nan 0.000 0.478 346 E N 4.624 124.629 120.200 -0.325 0.000 2.155 346 E HA 0.380 4.730 4.350 -0.000 0.000 0.264 346 E C -1.567 174.839 176.600 -0.323 0.000 0.886 346 E CA -0.566 55.688 56.400 -0.244 0.000 0.752 346 E CB 1.468 31.070 29.700 -0.164 0.000 1.133 346 E HN 0.639 nan 8.360 nan 0.000 0.414 347 Y N 3.432 123.690 120.300 -0.071 0.000 2.477 347 Y HA 0.081 4.631 4.550 -0.000 0.000 0.349 347 Y C 1.176 177.019 175.900 -0.096 0.000 0.977 347 Y CA -0.654 57.406 58.100 -0.067 0.000 1.214 347 Y CB 0.414 38.883 38.460 0.015 0.000 1.124 347 Y HN 0.542 nan 8.280 nan 0.000 0.521 348 I N 0.832 121.342 120.570 -0.100 0.000 2.315 348 I HA -0.026 4.144 4.170 -0.000 0.000 0.233 348 I C 1.071 177.165 176.117 -0.037 0.000 1.067 348 I CA 0.819 62.033 61.300 -0.143 0.000 1.376 348 I CB -1.018 36.732 38.000 -0.416 0.000 1.143 348 I HN 0.547 nan 8.210 nan 0.000 0.421 349 S N -1.215 114.428 115.700 -0.096 0.000 2.661 349 S HA 0.794 5.264 4.470 -0.000 0.000 0.268 349 S C -0.484 173.858 174.600 -0.430 0.000 1.162 349 S CA -0.063 58.026 58.200 -0.185 0.000 0.817 349 S CB 1.867 64.992 63.200 -0.125 0.000 1.141 349 S HN 0.630 nan 8.310 nan 0.000 0.477 350 G N -0.561 107.603 108.800 -1.060 0.000 2.561 350 G HA2 0.606 4.566 3.960 -0.000 0.000 0.310 350 G HA3 0.606 4.566 3.960 -0.000 0.000 0.310 350 G C -2.357 172.024 174.900 -0.864 0.000 1.292 350 G CA -0.825 43.711 45.100 -0.940 0.000 0.811 350 G HN 0.974 nan 8.290 nan 0.000 0.482 351 L N 0.369 121.526 121.223 -0.109 0.000 2.438 351 L HA 0.523 4.863 4.340 -0.000 0.000 0.270 351 L C -0.373 176.617 176.870 0.201 0.000 0.972 351 L CA -0.763 54.074 54.840 -0.005 0.000 0.831 351 L CB 2.497 44.522 42.059 -0.058 0.000 1.273 351 L HN 0.319 nan 8.230 nan 0.000 0.405 352 K N 2.460 122.907 120.400 0.079 0.000 2.138 352 K HA 0.737 5.057 4.320 -0.000 0.000 0.263 352 K C -1.454 175.066 176.600 -0.132 0.000 0.965 352 K CA -0.487 55.888 56.287 0.147 0.000 0.868 352 K CB 1.713 34.304 32.500 0.152 0.000 1.083 352 K HN 0.218 nan 8.250 nan 0.000 0.443 353 F N 1.051 121.200 119.950 0.332 0.000 2.576 353 F HA 0.371 4.898 4.527 -0.000 0.000 0.313 353 F C 0.319 176.090 175.800 -0.048 0.000 1.078 353 F CA -1.098 57.025 58.000 0.206 0.000 0.921 353 F CB 1.361 40.369 39.000 0.013 0.000 1.232 353 F HN 0.149 nan 8.300 nan 0.000 0.459 354 K N 1.375 121.624 120.400 -0.253 0.000 2.219 354 K HA 0.729 5.048 4.320 -0.000 0.000 0.258 354 K C -0.441 175.930 176.600 -0.382 0.000 1.008 354 K CA -0.373 55.502 56.287 -0.687 0.000 0.928 354 K CB 0.851 32.686 32.500 -1.109 0.000 0.983 354 K HN 0.742 nan 8.250 nan 0.000 0.484 355 A N 0.660 123.392 122.820 -0.146 0.000 2.594 355 A HA 0.696 5.016 4.320 -0.000 0.000 0.291 355 A C -0.935 176.786 177.584 0.228 0.000 1.105 355 A CA -0.537 51.557 52.037 0.095 0.000 0.694 355 A CB 2.317 21.342 19.000 0.042 0.000 1.291 355 A HN 0.583 nan 8.150 nan 0.000 0.410 356 T N -1.233 113.434 114.554 0.189 0.000 2.786 356 T HA 0.536 4.886 4.350 -0.000 0.000 0.316 356 T C 0.200 174.919 174.700 0.032 0.000 1.503 356 T CA 0.583 62.730 62.100 0.077 0.000 1.019 356 T CB 1.271 70.122 68.868 -0.029 0.000 1.415 356 T HN 1.652 nan 8.240 nan 0.000 0.496 357 T N -1.000 113.545 114.554 -0.014 0.000 3.085 357 T HA 0.361 4.711 4.350 -0.000 0.000 0.264 357 T C 1.257 175.915 174.700 -0.070 0.000 1.019 357 T CA 0.563 62.643 62.100 -0.033 0.000 0.910 357 T CB 0.200 69.038 68.868 -0.051 0.000 1.059 357 T HN 0.748 nan 8.240 nan 0.000 0.542 358 G N 0.537 109.279 108.800 -0.096 0.000 3.651 358 G HA2 0.382 4.342 3.960 -0.000 0.000 0.279 358 G HA3 0.382 4.342 3.960 -0.000 0.000 0.279 358 G C 0.938 175.753 174.900 -0.142 0.000 1.024 358 G CA -0.301 44.725 45.100 -0.123 0.000 0.813 358 G HN 0.454 nan 8.290 nan 0.000 0.518 359 L N -0.807 120.294 121.223 -0.203 0.000 2.156 359 L HA 0.157 4.497 4.340 -0.000 0.000 0.208 359 L C 1.797 178.499 176.870 -0.279 0.000 1.095 359 L CA 1.075 55.693 54.840 -0.370 0.000 0.770 359 L CB -0.114 41.573 42.059 -0.621 0.000 0.914 359 L HN 0.282 nan 8.230 nan 0.000 0.439 360 F N -1.475 118.591 119.950 0.193 0.000 2.704 360 F HA 0.121 4.648 4.527 -0.000 0.000 0.304 360 F C 2.086 178.066 175.800 0.300 0.000 1.094 360 F CA -0.251 57.942 58.000 0.321 0.000 1.275 360 F CB -0.065 39.057 39.000 0.203 0.000 1.073 360 F HN -0.201 nan 8.300 nan 0.000 0.586 361 K N 0.775 121.293 120.400 0.196 0.000 2.044 361 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 361 K C 1.245 177.996 176.600 0.251 0.000 1.049 361 K CA 1.984 58.289 56.287 0.031 0.000 0.927 361 K CB -0.334 32.012 32.500 -0.257 0.000 0.713 361 K HN 0.219 nan 8.250 nan 0.000 0.443 362 D N 0.326 120.860 120.400 0.223 0.000 2.117 362 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 362 D C 1.742 178.240 176.300 0.329 0.000 0.987 362 D CA 0.857 54.986 54.000 0.215 0.000 0.829 362 D CB -0.359 40.524 40.800 0.138 0.000 0.961 362 D HN 0.089 nan 8.370 nan 0.000 0.460 363 F N 1.605 121.771 119.950 0.359 0.000 2.069 363 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 363 F C 2.243 178.350 175.800 0.512 0.000 1.113 363 F CA 1.269 59.574 58.000 0.509 0.000 1.214 363 F CB -0.287 39.149 39.000 0.725 0.000 0.978 363 F HN -0.147 nan 8.300 nan 0.000 0.474 364 I N 0.044 120.970 120.570 0.594 0.000 2.226 364 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 364 I C 2.065 178.360 176.117 0.296 0.000 1.100 364 I CA 1.446 63.012 61.300 0.443 0.000 1.374 364 I CB -0.652 37.704 38.000 0.592 0.000 1.057 364 I HN 0.130 nan 8.210 nan 0.000 0.413 365 D N 0.981 121.574 120.400 0.322 0.000 2.117 365 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 365 D C 2.080 178.445 176.300 0.109 0.000 0.987 365 D CA 1.281 55.411 54.000 0.216 0.000 0.829 365 D CB -0.144 40.780 40.800 0.206 0.000 0.961 365 D HN 0.290 nan 8.370 nan 0.000 0.460 366 K N -0.240 120.175 120.400 0.026 0.000 2.002 366 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 366 K C 2.162 178.609 176.600 -0.255 0.000 1.048 366 K CA 1.200 57.389 56.287 -0.162 0.000 0.930 366 K CB -0.213 32.103 32.500 -0.306 0.000 0.714 366 K HN 0.129 nan 8.250 nan 0.000 0.438 367 W N 0.653 121.891 121.300 -0.104 0.000 2.467 367 W HA -0.048 4.612 4.660 -0.000 0.000 0.275 367 W C 2.186 178.682 176.519 -0.038 0.000 1.239 367 W CA 0.985 58.259 57.345 -0.119 0.000 1.266 367 W CB -0.123 29.159 29.460 -0.296 0.000 1.112 367 W HN 0.121 nan 8.180 nan 0.000 0.576 368 T N -0.728 113.925 114.554 0.165 0.000 2.812 368 T HA -0.263 4.087 4.350 -0.000 0.000 0.264 368 T C 1.349 176.094 174.700 0.076 0.000 1.042 368 T CA 1.396 63.562 62.100 0.111 0.000 1.140 368 T CB -0.637 68.284 68.868 0.087 0.000 0.870 368 T HN 0.191 nan 8.240 nan 0.000 0.445 369 Y N 1.840 122.121 120.300 -0.031 0.000 2.145 369 Y HA -0.089 4.461 4.550 -0.000 0.000 0.286 369 Y C 2.002 177.861 175.900 -0.069 0.000 1.145 369 Y CA 1.071 59.137 58.100 -0.056 0.000 1.148 369 Y CB -0.484 37.925 38.460 -0.084 0.000 0.981 369 Y HN 0.145 nan 8.280 nan 0.000 0.507 370 I N 0.588 121.142 120.570 -0.025 0.000 2.335 370 I HA -0.321 3.849 4.170 -0.000 0.000 0.251 370 I C 2.560 178.618 176.117 -0.098 0.000 1.129 370 I CA 1.824 63.059 61.300 -0.108 0.000 1.402 370 I CB -0.468 37.446 38.000 -0.143 0.000 1.069 370 I HN 0.257 nan 8.210 nan 0.000 0.424 371 K N 1.121 121.505 120.400 -0.026 0.000 2.031 371 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 371 K C 2.070 178.613 176.600 -0.094 0.000 1.049 371 K CA 1.985 58.260 56.287 -0.021 0.000 0.939 371 K CB -0.160 32.359 32.500 0.032 0.000 0.717 371 K HN 0.372 nan 8.250 nan 0.000 0.438 372 T N -1.679 112.793 114.554 -0.137 0.000 3.113 372 T HA -0.052 4.298 4.350 -0.000 0.000 0.263 372 T C 1.383 175.944 174.700 -0.232 0.000 1.143 372 T CA 1.225 63.229 62.100 -0.161 0.000 1.090 372 T CB -0.317 68.465 68.868 -0.143 0.000 0.922 372 T HN 0.371 nan 8.240 nan 0.000 0.521 373 T N -0.971 113.390 114.554 -0.322 0.000 3.200 373 T HA 0.467 4.816 4.350 -0.000 0.000 0.284 373 T C 0.409 174.989 174.700 -0.199 0.000 1.009 373 T CA -0.075 61.833 62.100 -0.320 0.000 0.907 373 T CB 0.008 68.538 68.868 -0.564 0.000 1.120 373 T HN 0.538 nan 8.240 nan 0.000 0.534 374 S N -0.361 115.248 115.700 -0.152 0.000 2.685 374 S HA 0.859 5.329 4.470 -0.000 0.000 0.282 374 S C -1.639 172.905 174.600 -0.092 0.000 1.159 374 S CA -0.823 57.313 58.200 -0.106 0.000 0.833 374 S CB 2.580 65.725 63.200 -0.091 0.000 1.151 374 S HN 0.104 nan 8.310 nan 0.000 0.485 375 E N -0.614 119.535 120.200 -0.085 0.000 2.445 375 E HA 0.697 5.047 4.350 -0.000 0.000 0.273 375 E C 0.733 177.269 176.600 -0.108 0.000 0.961 375 E CA 0.002 56.350 56.400 -0.086 0.000 0.807 375 E CB 1.005 30.665 29.700 -0.067 0.000 1.362 375 E HN 1.280 nan 8.360 nan 0.000 0.453 376 G N 0.953 109.682 108.800 -0.118 0.000 2.582 376 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.288 376 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.288 376 G C 1.014 175.728 174.900 -0.311 0.000 1.247 376 G CA 1.702 46.707 45.100 -0.159 0.000 0.972 376 G HN 0.765 nan 8.290 nan 0.000 0.557 377 A N -0.832 121.753 122.820 -0.392 0.000 1.870 377 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 377 A C 2.577 179.860 177.584 -0.503 0.000 1.224 377 A CA 3.537 55.131 52.037 -0.738 0.000 0.650 377 A CB -0.571 18.220 19.000 -0.348 0.000 0.836 377 A HN 1.091 nan 8.150 nan 0.000 0.454 378 I N -0.018 120.415 120.570 -0.229 0.000 2.248 378 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 378 I C 2.386 178.452 176.117 -0.085 0.000 1.107 378 I CA 2.197 63.437 61.300 -0.100 0.000 1.373 378 I CB -1.308 36.667 38.000 -0.041 0.000 1.055 378 I HN 0.515 nan 8.210 nan 0.000 0.418 379 K N 0.529 120.849 120.400 -0.133 0.000 2.025 379 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 379 K C 2.153 178.683 176.600 -0.116 0.000 1.049 379 K CA 1.160 57.388 56.287 -0.097 0.000 0.933 379 K CB 0.080 32.515 32.500 -0.108 0.000 0.714 379 K HN 0.209 nan 8.250 nan 0.000 0.438 380 Q N 0.686 120.342 119.800 -0.241 0.000 2.135 380 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 380 Q C 2.189 178.104 176.000 -0.141 0.000 0.981 380 Q CA 1.256 56.912 55.803 -0.244 0.000 0.856 380 Q CB -0.214 28.246 28.738 -0.464 0.000 0.902 380 Q HN 0.409 nan 8.270 nan 0.000 0.425 381 L N -0.188 120.933 121.223 -0.171 0.000 2.217 381 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 381 L C 2.278 179.115 176.870 -0.055 0.000 1.107 381 L CA 0.711 55.514 54.840 -0.060 0.000 0.783 381 L CB -0.455 41.579 42.059 -0.042 0.000 0.919 381 L HN 0.095 nan 8.230 nan 0.000 0.442 382 A N 0.071 122.912 122.820 0.035 0.000 1.929 382 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 382 A C 2.318 179.925 177.584 0.037 0.000 1.176 382 A CA 1.168 53.296 52.037 0.151 0.000 0.628 382 A CB -0.167 19.024 19.000 0.319 0.000 0.816 382 A HN 0.254 nan 8.150 nan 0.000 0.444 383 K N -0.800 119.619 120.400 0.032 0.000 2.002 383 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 383 K C 1.883 178.513 176.600 0.050 0.000 1.048 383 K CA 1.366 57.682 56.287 0.048 0.000 0.930 383 K CB -0.409 32.120 32.500 0.048 0.000 0.714 383 K HN 0.347 nan 8.250 nan 0.000 0.438 384 L N 1.213 122.468 121.223 0.053 0.000 2.081 384 L HA -0.209 4.130 4.340 -0.000 0.000 0.212 384 L C 2.145 179.007 176.870 -0.013 0.000 1.080 384 L CA 1.685 56.568 54.840 0.072 0.000 0.754 384 L CB -0.308 41.818 42.059 0.112 0.000 0.893 384 L HN 0.242 nan 8.230 nan 0.000 0.433 385 M N -1.423 118.082 119.600 -0.158 0.000 2.099 385 M HA -0.184 4.296 4.480 -0.000 0.000 0.262 385 M C 2.337 178.615 176.300 -0.036 0.000 1.067 385 M CA 1.763 56.887 55.300 -0.293 0.000 1.124 385 M CB -0.963 31.016 32.600 -1.036 0.000 1.353 385 M HN 0.289 nan 8.290 nan 0.000 0.410 386 L N 0.061 121.281 121.223 -0.006 0.000 2.056 386 L HA -0.219 4.121 4.340 -0.000 0.000 0.207 386 L C 1.769 178.755 176.870 0.194 0.000 1.078 386 L CA 0.952 55.894 54.840 0.170 0.000 0.749 386 L CB -0.690 41.453 42.059 0.140 0.000 0.901 386 L HN 0.333 nan 8.230 nan 0.000 0.433 387 N N -1.054 117.729 118.700 0.139 0.000 2.461 387 N HA -0.023 4.717 4.740 -0.000 0.000 0.188 387 N C 1.342 176.941 175.510 0.149 0.000 1.134 387 N CA 0.494 53.637 53.050 0.155 0.000 0.878 387 N CB 0.448 39.021 38.487 0.143 0.000 0.972 387 N HN 0.168 nan 8.380 nan 0.000 0.456 388 S N 0.123 115.894 115.700 0.118 0.000 2.523 388 S HA 0.133 4.603 4.470 -0.000 0.000 0.217 388 S C 1.562 176.198 174.600 0.060 0.000 0.996 388 S CA -0.399 57.847 58.200 0.077 0.000 0.921 388 S CB 0.539 63.764 63.200 0.040 0.000 0.829 388 S HN 0.099 nan 8.310 nan 0.000 0.495 389 L N 1.462 122.742 121.223 0.094 0.000 2.044 389 L HA 0.049 4.389 4.340 -0.000 0.000 0.205 389 L C 1.994 178.918 176.870 0.090 0.000 1.075 389 L CA 1.787 56.652 54.840 0.041 0.000 0.747 389 L CB -1.066 40.965 42.059 -0.047 0.000 0.903 389 L HN 0.369 nan 8.230 nan 0.000 0.435 390 Y N 0.657 120.944 120.300 -0.020 0.000 2.102 390 Y HA -0.238 4.312 4.550 -0.000 0.000 0.280 390 Y C 2.251 178.133 175.900 -0.030 0.000 1.178 390 Y CA 1.834 59.895 58.100 -0.065 0.000 1.146 390 Y CB -1.110 37.242 38.460 -0.181 0.000 0.968 390 Y HN 0.214 nan 8.280 nan 0.000 0.504 391 G N 0.842 109.435 108.800 -0.346 0.000 2.513 391 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 391 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 391 G C 1.810 176.504 174.900 -0.344 0.000 1.160 391 G CA 1.188 46.038 45.100 -0.417 0.000 0.767 391 G HN 0.285 nan 8.290 nan 0.000 0.571 392 K N -0.078 120.181 120.400 -0.234 0.000 2.211 392 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 392 K C 2.025 178.388 176.600 -0.394 0.000 1.047 392 K CA 0.786 56.897 56.287 -0.294 0.000 0.935 392 K CB -0.367 31.940 32.500 -0.322 0.000 0.728 392 K HN 0.494 nan 8.250 nan 0.000 0.452 393 F N -0.695 119.084 119.950 -0.286 0.000 2.698 393 F HA 0.089 4.616 4.527 -0.000 0.000 0.295 393 F C 1.910 177.522 175.800 -0.314 0.000 1.124 393 F CA 0.412 58.263 58.000 -0.249 0.000 1.426 393 F CB 0.196 39.088 39.000 -0.181 0.000 1.120 393 F HN -0.077 nan 8.300 nan 0.000 0.583 394 A N -0.598 122.036 122.820 -0.310 0.000 2.324 394 A HA 0.178 4.497 4.320 -0.000 0.000 0.220 394 A C 1.099 178.442 177.584 -0.403 0.000 1.209 394 A CA 0.185 51.978 52.037 -0.405 0.000 0.918 394 A CB -0.705 18.001 19.000 -0.490 0.000 0.959 394 A HN 0.150 nan 8.150 nan 0.000 0.507 395 S N 0.870 116.380 115.700 -0.316 0.000 2.553 395 S HA -0.050 4.420 4.470 -0.000 0.000 0.293 395 S C 0.026 174.489 174.600 -0.227 0.000 1.296 395 S CA 0.166 58.228 58.200 -0.231 0.000 1.046 395 S CB -0.102 62.987 63.200 -0.186 0.000 0.810 395 S HN 0.493 nan 8.310 nan 0.000 0.505 396 N N 2.664 121.268 118.700 -0.159 0.000 2.442 396 N HA 0.309 5.049 4.740 -0.000 0.000 0.265 396 N C -1.638 173.800 175.510 -0.119 0.000 1.138 396 N CA -2.002 50.968 53.050 -0.133 0.000 0.956 396 N CB 0.776 39.222 38.487 -0.068 0.000 1.067 396 N HN 0.334 nan 8.380 nan 0.000 0.474 397 P HA -0.113 nan 4.420 nan 0.000 0.221 397 P C -0.472 176.781 177.300 -0.077 0.000 1.145 397 P CA 0.878 63.916 63.100 -0.103 0.000 0.795 397 P CB 0.071 31.709 31.700 -0.104 0.000 0.775 398 D N -0.098 120.263 120.400 -0.064 0.000 2.417 398 D HA 0.009 4.649 4.640 -0.000 0.000 0.250 398 D C 0.429 176.693 176.300 -0.060 0.000 1.166 398 D CA 0.309 54.280 54.000 -0.049 0.000 0.881 398 D CB 0.818 41.598 40.800 -0.033 0.000 1.164 398 D HN -0.141 nan 8.370 nan 0.000 0.467 399 V N 3.207 123.085 119.914 -0.059 0.000 3.166 399 V HA 0.033 4.153 4.120 -0.000 0.000 0.332 399 V C 0.544 176.605 176.094 -0.055 0.000 1.434 399 V CA -0.283 61.972 62.300 -0.075 0.000 1.121 399 V CB 0.398 32.171 31.823 -0.083 0.000 1.062 399 V HN 0.510 nan 8.190 nan 0.000 0.489 400 T N 2.410 116.940 114.554 -0.040 0.000 2.829 400 T HA 0.425 4.775 4.350 -0.000 0.000 0.293 400 T C 0.665 175.343 174.700 -0.037 0.000 0.970 400 T CA 0.840 62.922 62.100 -0.030 0.000 1.168 400 T CB 0.919 69.772 68.868 -0.025 0.000 0.911 400 T HN 0.551 nan 8.240 nan 0.000 0.535 401 G N 2.313 111.093 108.800 -0.033 0.000 2.568 401 G HA2 0.598 4.558 3.960 -0.000 0.000 0.313 401 G HA3 0.598 4.558 3.960 -0.000 0.000 0.313 401 G C -0.945 173.914 174.900 -0.068 0.000 1.227 401 G CA -1.044 44.026 45.100 -0.049 0.000 0.979 401 G HN 0.574 nan 8.290 nan 0.000 0.486 402 K N -0.162 120.182 120.400 -0.094 0.000 2.205 402 K HA 0.449 4.769 4.320 -0.000 0.000 0.279 402 K C -0.691 175.865 176.600 -0.075 0.000 1.027 402 K CA -0.417 55.834 56.287 -0.059 0.000 0.932 402 K CB 2.085 34.527 32.500 -0.096 0.000 1.032 402 K HN 0.130 nan 8.250 nan 0.000 0.466 403 V N 5.489 125.316 119.914 -0.145 0.000 2.370 403 V HA 0.211 4.331 4.120 -0.000 0.000 0.279 403 V C -2.151 173.810 176.094 -0.222 0.000 1.029 403 V CA -2.152 59.868 62.300 -0.467 0.000 0.870 403 V CB 1.140 32.463 31.823 -0.833 0.000 0.984 403 V HN 0.652 nan 8.190 nan 0.000 0.451 404 P HA 0.409 nan 4.420 nan 0.000 0.274 404 P C -1.423 175.858 177.300 -0.032 0.000 1.246 404 P CA -0.035 62.939 63.100 -0.210 0.000 0.795 404 P CB 0.378 32.061 31.700 -0.027 0.000 1.006 405 Y N -2.328 117.834 120.300 -0.230 0.000 2.598 405 Y HA 0.310 4.860 4.550 -0.000 0.000 0.333 405 Y C -1.997 173.825 175.900 -0.130 0.000 1.196 405 Y CA -1.197 56.833 58.100 -0.117 0.000 1.145 405 Y CB 0.011 38.392 38.460 -0.130 0.000 1.349 405 Y HN 0.074 nan 8.280 nan 0.000 0.469 406 L N 4.965 126.178 121.223 -0.017 0.000 2.600 406 L HA 0.167 4.507 4.340 -0.000 0.000 0.278 406 L C 0.556 177.343 176.870 -0.139 0.000 1.139 406 L CA 0.125 54.897 54.840 -0.113 0.000 0.933 406 L CB 0.079 42.142 42.059 0.007 0.000 1.266 406 L HN 0.634 nan 8.230 nan 0.000 0.471 407 K N 2.442 122.598 120.400 -0.407 0.000 2.527 407 K HA -0.121 4.199 4.320 -0.000 0.000 0.278 407 K C 1.006 177.587 176.600 -0.031 0.000 0.981 407 K CA 0.022 56.166 56.287 -0.238 0.000 1.009 407 K CB 0.666 33.013 32.500 -0.255 0.000 0.895 407 K HN 0.487 nan 8.250 nan 0.000 0.493 408 E N 1.196 121.432 120.200 0.061 0.000 2.284 408 E HA -0.264 4.086 4.350 -0.000 0.000 0.200 408 E C 1.069 177.673 176.600 0.005 0.000 1.008 408 E CA 1.557 57.983 56.400 0.043 0.000 0.829 408 E CB -0.127 29.602 29.700 0.049 0.000 0.744 408 E HN 0.549 nan 8.360 nan 0.000 0.491 409 N N -0.659 118.032 118.700 -0.016 0.000 2.336 409 N HA 0.043 4.782 4.740 -0.000 0.000 0.189 409 N C 1.093 176.581 175.510 -0.038 0.000 1.113 409 N CA 0.850 53.886 53.050 -0.023 0.000 0.858 409 N CB 0.873 39.346 38.487 -0.023 0.000 0.970 409 N HN 0.214 nan 8.380 nan 0.000 0.471 410 G N -1.227 107.542 108.800 -0.052 0.000 2.201 410 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.212 410 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.212 410 G C 0.121 174.964 174.900 -0.096 0.000 0.994 410 G CA 0.078 45.141 45.100 -0.062 0.000 0.644 410 G HN 0.786 nan 8.290 nan 0.000 0.508 411 A N -0.098 122.649 122.820 -0.123 0.000 2.269 411 A HA 0.882 5.202 4.320 -0.000 0.000 0.327 411 A C 0.362 177.796 177.584 -0.250 0.000 1.112 411 A CA -0.578 51.362 52.037 -0.162 0.000 0.865 411 A CB 0.820 19.740 19.000 -0.134 0.000 1.227 411 A HN 0.706 nan 8.150 nan 0.000 0.498 412 L N 0.576 121.624 121.223 -0.291 0.000 2.395 412 L HA 0.548 4.887 4.340 -0.000 0.000 0.269 412 L C 0.838 177.314 176.870 -0.655 0.000 1.133 412 L CA -0.114 54.438 54.840 -0.479 0.000 0.812 412 L CB 1.220 43.025 42.059 -0.423 0.000 1.125 412 L HN 0.833 nan 8.230 nan 0.000 0.452 413 G N 1.406 109.554 108.800 -1.087 0.000 2.569 413 G HA2 0.722 4.682 3.960 -0.000 0.000 0.300 413 G HA3 0.722 4.682 3.960 -0.000 0.000 0.300 413 G C -1.653 172.647 174.900 -1.000 0.000 1.269 413 G CA -0.369 44.123 45.100 -1.014 0.000 0.959 413 G HN 0.308 nan 8.290 nan 0.000 0.478 414 F N -0.172 119.767 119.950 -0.018 0.000 2.539 414 F HA 0.584 5.111 4.527 -0.000 0.000 0.318 414 F C 0.395 176.256 175.800 0.102 0.000 1.135 414 F CA -0.818 57.211 58.000 0.050 0.000 0.915 414 F CB 2.685 41.676 39.000 -0.016 0.000 1.176 414 F HN 0.110 nan 8.300 nan 0.000 0.440 415 R N 2.386 123.013 120.500 0.212 0.000 2.494 415 R HA 0.500 4.840 4.340 -0.000 0.000 0.305 415 R C -1.206 175.093 176.300 -0.002 0.000 0.959 415 R CA -1.293 54.847 56.100 0.066 0.000 0.864 415 R CB 2.133 32.402 30.300 -0.053 0.000 1.159 415 R HN 0.536 nan 8.270 nan 0.000 0.446 416 L N 2.990 124.210 121.223 -0.005 0.000 2.660 416 L HA 0.070 4.410 4.340 -0.000 0.000 0.272 416 L C 0.539 177.372 176.870 -0.061 0.000 1.194 416 L CA 0.916 55.739 54.840 -0.029 0.000 0.945 416 L CB 0.140 42.188 42.059 -0.019 0.000 1.212 416 L HN 0.790 nan 8.230 nan 0.000 0.490 417 G N 4.315 113.065 108.800 -0.083 0.000 2.653 417 G HA2 0.150 4.110 3.960 -0.000 0.000 0.265 417 G HA3 0.150 4.110 3.960 -0.000 0.000 0.265 417 G C -0.501 174.373 174.900 -0.044 0.000 1.237 417 G CA -0.712 44.328 45.100 -0.100 0.000 0.946 417 G HN 0.738 nan 8.290 nan 0.000 0.522 418 E N 0.544 120.733 120.200 -0.018 0.000 2.415 418 E HA 0.029 4.379 4.350 -0.000 0.000 0.263 418 E C -0.016 176.587 176.600 0.004 0.000 0.995 418 E CA 0.323 56.724 56.400 0.002 0.000 0.915 418 E CB 0.766 30.480 29.700 0.024 0.000 0.951 418 E HN 0.410 nan 8.360 nan 0.000 0.449 419 E N 2.865 123.064 120.200 -0.002 0.000 2.529 419 E HA -0.075 4.275 4.350 -0.000 0.000 0.259 419 E C -0.302 176.297 176.600 -0.002 0.000 0.966 419 E CA 0.783 57.181 56.400 -0.005 0.000 0.937 419 E CB 0.471 30.168 29.700 -0.005 0.000 0.923 419 E HN 0.384 nan 8.360 nan 0.000 0.468 420 E N 1.284 121.479 120.200 -0.008 0.000 2.359 420 E HA 0.513 4.863 4.350 -0.000 0.000 0.266 420 E C -0.976 175.610 176.600 -0.023 0.000 0.920 420 E CA -0.822 55.572 56.400 -0.010 0.000 0.788 420 E CB 2.300 31.997 29.700 -0.005 0.000 1.279 420 E HN 0.266 nan 8.360 nan 0.000 0.438 421 T N 0.904 115.442 114.554 -0.027 0.000 2.956 421 T HA 0.312 4.662 4.350 -0.000 0.000 0.312 421 T C -1.143 173.532 174.700 -0.041 0.000 1.151 421 T CA -0.833 61.244 62.100 -0.039 0.000 1.024 421 T CB 1.832 70.678 68.868 -0.037 0.000 1.140 421 T HN 0.287 nan 8.240 nan 0.000 0.473 422 K N 1.825 122.192 120.400 -0.055 0.000 2.182 422 K HA 0.328 4.648 4.320 -0.000 0.000 0.262 422 K C -0.822 175.745 176.600 -0.054 0.000 0.957 422 K CA -0.733 55.522 56.287 -0.054 0.000 0.842 422 K CB 0.793 33.252 32.500 -0.070 0.000 1.099 422 K HN 0.524 nan 8.250 nan 0.000 0.438 423 D N 5.128 125.505 120.400 -0.038 0.000 2.425 423 D HA 0.107 4.747 4.640 -0.000 0.000 0.247 423 D C -2.003 174.273 176.300 -0.039 0.000 1.147 423 D CA -0.779 53.203 54.000 -0.030 0.000 0.879 423 D CB 0.911 41.707 40.800 -0.007 0.000 1.179 423 D HN 0.394 nan 8.370 nan 0.000 0.456 424 P HA 0.008 nan 4.420 nan 0.000 0.271 424 P C 0.914 178.199 177.300 -0.025 0.000 1.233 424 P CA -0.541 62.521 63.100 -0.064 0.000 0.789 424 P CB 0.907 32.560 31.700 -0.078 0.000 0.951 425 V N -0.290 119.586 119.914 -0.062 0.000 2.283 425 V HA -0.070 4.050 4.120 -0.000 0.000 0.239 425 V C 0.249 176.396 176.094 0.088 0.000 1.035 425 V CA 1.366 63.645 62.300 -0.035 0.000 1.018 425 V CB -0.666 30.992 31.823 -0.276 0.000 0.658 425 V HN 0.542 nan 8.190 nan 0.000 0.459 426 Y N 0.105 120.343 120.300 -0.103 0.000 2.472 426 Y HA 0.229 4.779 4.550 -0.000 0.000 0.324 426 Y C 1.283 177.209 175.900 0.043 0.000 1.160 426 Y CA -0.423 57.663 58.100 -0.022 0.000 1.381 426 Y CB 0.338 38.705 38.460 -0.156 0.000 1.125 426 Y HN 0.282 nan 8.280 nan 0.000 0.541 427 T N 0.810 115.222 114.554 -0.235 0.000 2.714 427 T HA -0.169 4.180 4.350 -0.000 0.000 0.268 427 T C -0.878 173.682 174.700 -0.233 0.000 1.036 427 T CA 1.866 63.841 62.100 -0.209 0.000 1.148 427 T CB -1.056 67.705 68.868 -0.178 0.000 0.856 427 T HN 0.417 nan 8.240 nan 0.000 0.462 428 P HA 0.050 nan 4.420 nan 0.000 0.220 428 P C 1.611 178.871 177.300 -0.066 0.000 1.148 428 P CA 0.729 63.619 63.100 -0.350 0.000 0.803 428 P CB -0.161 31.107 31.700 -0.720 0.000 0.782 429 M N -0.284 119.297 119.600 -0.032 0.000 2.099 429 M HA 0.047 4.527 4.480 -0.000 0.000 0.262 429 M C 2.004 178.383 176.300 0.132 0.000 1.067 429 M CA 1.903 57.269 55.300 0.111 0.000 1.124 429 M CB -1.681 30.922 32.600 0.004 0.000 1.353 429 M HN -0.111 nan 8.290 nan 0.000 0.410 430 G N -1.064 107.821 108.800 0.141 0.000 2.422 430 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.218 430 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.218 430 G C 1.473 176.551 174.900 0.297 0.000 1.146 430 G CA 1.105 46.317 45.100 0.187 0.000 0.769 430 G HN 0.398 nan 8.290 nan 0.000 0.547 431 V N 0.010 120.059 119.914 0.225 0.000 2.295 431 V HA -0.086 4.034 4.120 -0.000 0.000 0.246 431 V C 2.454 178.557 176.094 0.016 0.000 1.049 431 V CA 1.574 63.970 62.300 0.160 0.000 1.024 431 V CB -0.504 31.333 31.823 0.023 0.000 0.648 431 V HN 0.341 nan 8.190 nan 0.000 0.447 432 F N -0.732 119.241 119.950 0.038 0.000 2.293 432 F HA 0.056 4.582 4.527 -0.000 0.000 0.297 432 F C 2.102 178.031 175.800 0.214 0.000 1.089 432 F CA 1.044 59.073 58.000 0.048 0.000 1.377 432 F CB -0.350 38.686 39.000 0.060 0.000 1.051 432 F HN 0.047 nan 8.300 nan 0.000 0.511 433 I N -0.512 120.294 120.570 0.394 0.000 2.179 433 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 433 I C 2.241 178.564 176.117 0.343 0.000 1.088 433 I CA 1.682 63.194 61.300 0.353 0.000 1.357 433 I CB -0.885 37.255 38.000 0.232 0.000 1.051 433 I HN 0.088 nan 8.210 nan 0.000 0.409 434 T N 0.913 115.658 114.554 0.319 0.000 2.746 434 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 434 T C 2.065 176.862 174.700 0.163 0.000 1.039 434 T CA 1.409 63.690 62.100 0.302 0.000 1.142 434 T CB -0.367 68.653 68.868 0.254 0.000 0.866 434 T HN 0.479 nan 8.240 nan 0.000 0.444 435 A N 0.470 123.310 122.820 0.034 0.000 1.902 435 A HA -0.091 4.228 4.320 -0.000 0.000 0.217 435 A C 2.096 179.651 177.584 -0.048 0.000 1.181 435 A CA 1.290 53.250 52.037 -0.128 0.000 0.623 435 A CB -1.132 17.625 19.000 -0.404 0.000 0.818 435 A HN 0.692 nan 8.150 nan 0.000 0.443 436 W N -0.451 120.885 121.300 0.061 0.000 2.388 436 W HA 0.025 4.685 4.660 -0.000 0.000 0.294 436 W C 2.761 179.334 176.519 0.089 0.000 1.212 436 W CA 0.996 58.390 57.345 0.083 0.000 1.271 436 W CB -0.063 29.444 29.460 0.079 0.000 1.126 436 W HN 0.398 nan 8.180 nan 0.000 0.535 437 A N 0.652 123.639 122.820 0.278 0.000 1.883 437 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 437 A C 1.965 179.597 177.584 0.081 0.000 1.186 437 A CA 1.724 53.805 52.037 0.072 0.000 0.624 437 A CB -0.743 18.231 19.000 -0.044 0.000 0.822 437 A HN 0.265 nan 8.150 nan 0.000 0.444 438 R N -2.326 118.236 120.500 0.104 0.000 2.081 438 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 438 R C 2.166 178.467 176.300 0.002 0.000 1.131 438 R CA 1.703 57.829 56.100 0.043 0.000 0.960 438 R CB -0.571 29.729 30.300 -0.000 0.000 0.856 438 R HN 0.699 nan 8.270 nan 0.000 0.436 439 Y N 1.811 122.080 120.300 -0.052 0.000 2.165 439 Y HA -0.274 4.276 4.550 -0.000 0.000 0.286 439 Y C 2.257 178.185 175.900 0.046 0.000 1.155 439 Y CA 2.052 60.132 58.100 -0.034 0.000 1.164 439 Y CB -0.434 38.046 38.460 0.034 0.000 0.978 439 Y HN -0.017 nan 8.280 nan 0.000 0.513 440 T N -0.701 113.968 114.554 0.191 0.000 2.622 440 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 440 T C 1.781 176.602 174.700 0.202 0.000 1.047 440 T CA 2.325 64.516 62.100 0.152 0.000 1.159 440 T CB -0.800 68.126 68.868 0.096 0.000 0.863 440 T HN 0.396 nan 8.240 nan 0.000 0.422 441 T N 2.077 116.751 114.554 0.201 0.000 2.708 441 T HA 0.030 4.380 4.350 -0.000 0.000 0.266 441 T C 2.044 176.768 174.700 0.040 0.000 1.037 441 T CA 0.998 63.288 62.100 0.316 0.000 1.146 441 T CB -0.463 68.576 68.868 0.285 0.000 0.865 441 T HN 0.289 nan 8.240 nan 0.000 0.435 442 I N 1.776 122.216 120.570 -0.216 0.000 2.226 442 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 442 I C 2.948 178.892 176.117 -0.288 0.000 1.100 442 I CA 1.624 62.661 61.300 -0.440 0.000 1.374 442 I CB -0.739 36.815 38.000 -0.744 0.000 1.057 442 I HN 0.426 nan 8.210 nan 0.000 0.413 443 T N -0.914 113.451 114.554 -0.315 0.000 2.867 443 T HA -0.054 4.295 4.350 -0.000 0.000 0.268 443 T C 1.949 176.532 174.700 -0.195 0.000 1.057 443 T CA 0.941 62.873 62.100 -0.279 0.000 1.136 443 T CB -0.398 68.191 68.868 -0.465 0.000 0.874 443 T HN 0.340 nan 8.240 nan 0.000 0.466 444 A N 1.790 124.502 122.820 -0.179 0.000 1.897 444 A HA 0.467 4.787 4.320 -0.000 0.000 0.215 444 A C 2.814 180.220 177.584 -0.298 0.000 1.181 444 A CA 1.541 53.395 52.037 -0.306 0.000 0.620 444 A CB -1.341 17.327 19.000 -0.554 0.000 0.821 444 A HN 0.697 nan 8.150 nan 0.000 0.443 445 A N -0.722 121.979 122.820 -0.198 0.000 1.877 445 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 445 A C 2.166 179.726 177.584 -0.040 0.000 1.186 445 A CA 2.150 54.131 52.037 -0.093 0.000 0.620 445 A CB -0.593 18.421 19.000 0.024 0.000 0.822 445 A HN 0.520 nan 8.150 nan 0.000 0.443 446 Q N 0.036 119.806 119.800 -0.049 0.000 2.096 446 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 446 Q C 1.953 177.908 176.000 -0.075 0.000 0.982 446 Q CA 2.253 58.042 55.803 -0.024 0.000 0.850 446 Q CB -0.664 28.057 28.738 -0.028 0.000 0.901 446 Q HN 0.565 nan 8.270 nan 0.000 0.422 447 A N -1.138 121.612 122.820 -0.117 0.000 2.070 447 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 447 A C 1.661 179.181 177.584 -0.107 0.000 1.159 447 A CA 1.329 53.289 52.037 -0.128 0.000 0.656 447 A CB -0.438 18.468 19.000 -0.157 0.000 0.800 447 A HN 0.520 nan 8.150 nan 0.000 0.453 448 C N -1.517 117.724 119.300 -0.099 0.000 2.470 448 C HA 0.312 4.772 4.460 -0.000 0.000 0.311 448 C C 1.541 176.529 174.990 -0.004 0.000 1.387 448 C CA -0.830 58.139 59.018 -0.081 0.000 1.783 448 C CB -2.490 25.162 27.740 -0.147 0.000 2.416 448 C HN 0.661 nan 8.230 nan 0.000 0.558 449 Y N 3.666 123.911 120.300 -0.092 0.000 2.139 449 Y HA -0.296 4.254 4.550 -0.000 0.000 0.282 449 Y C 2.258 178.163 175.900 0.008 0.000 1.179 449 Y CA 2.601 60.671 58.100 -0.051 0.000 1.161 449 Y CB -0.059 38.316 38.460 -0.142 0.000 0.970 449 Y HN 0.536 nan 8.280 nan 0.000 0.511 450 D N -0.686 119.728 120.400 0.023 0.000 2.310 450 D HA -0.167 4.473 4.640 -0.000 0.000 0.212 450 D C 1.505 177.795 176.300 -0.018 0.000 0.965 450 D CA 1.298 55.291 54.000 -0.012 0.000 0.879 450 D CB -0.413 40.404 40.800 0.029 0.000 0.921 450 D HN 0.441 nan 8.370 nan 0.000 0.510 451 R N -0.980 119.508 120.500 -0.020 0.000 2.509 451 R HA 0.274 4.614 4.340 -0.000 0.000 0.297 451 R C 0.128 176.429 176.300 0.002 0.000 0.951 451 R CA -0.707 55.398 56.100 0.009 0.000 1.103 451 R CB 0.691 30.984 30.300 -0.011 0.000 1.283 451 R HN 0.057 nan 8.270 nan 0.000 0.534 452 I N 1.290 121.856 120.570 -0.007 0.000 2.598 452 I HA -0.039 4.131 4.170 -0.000 0.000 0.284 452 I C 0.851 176.991 176.117 0.038 0.000 1.140 452 I CA 0.529 61.849 61.300 0.034 0.000 1.420 452 I CB 0.543 38.610 38.000 0.111 0.000 1.387 452 I HN 0.076 nan 8.210 nan 0.000 0.553 453 I N 6.805 127.316 120.570 -0.099 0.000 3.136 453 I HA 0.150 4.320 4.170 -0.000 0.000 0.262 453 I C -0.581 175.365 176.117 -0.284 0.000 1.132 453 I CA -0.115 60.970 61.300 -0.359 0.000 1.450 453 I CB 0.092 37.663 38.000 -0.715 0.000 1.315 453 I HN 0.522 nan 8.210 nan 0.000 0.460 454 Y N 0.440 120.514 120.300 -0.376 0.000 2.544 454 Y HA 0.546 5.095 4.550 -0.000 0.000 0.342 454 Y C -1.493 174.332 175.900 -0.125 0.000 1.062 454 Y CA -1.606 56.258 58.100 -0.392 0.000 1.023 454 Y CB 1.751 39.731 38.460 -0.800 0.000 1.308 454 Y HN -0.056 nan 8.280 nan 0.000 0.457 455 C N 3.738 122.687 119.300 -0.586 0.000 2.498 455 C HA 0.589 5.049 4.460 -0.000 0.000 0.316 455 C C -1.286 173.261 174.990 -0.739 0.000 1.209 455 C CA -0.596 58.209 59.018 -0.356 0.000 1.518 455 C CB 1.224 29.052 27.740 0.146 0.000 2.147 455 C HN 0.775 nan 8.230 nan 0.000 0.483 456 D N 1.248 121.426 120.400 -0.369 0.000 2.328 456 D HA 0.384 5.024 4.640 -0.000 0.000 0.243 456 D C 0.715 177.048 176.300 0.055 0.000 1.324 456 D CA 0.322 54.201 54.000 -0.201 0.000 0.966 456 D CB 0.644 41.377 40.800 -0.112 0.000 1.324 456 D HN 0.750 nan 8.370 nan 0.000 0.549 457 T N 1.988 116.603 114.554 0.101 0.000 13.157 457 T HA -0.313 4.037 4.350 -0.000 0.000 0.419 457 T C 0.674 175.422 174.700 0.081 0.000 1.441 457 T CA 1.921 64.097 62.100 0.128 0.000 2.364 457 T CB -1.178 67.770 68.868 0.133 0.000 2.813 457 T HN 0.592 nan 8.240 nan 0.000 0.644 458 D N 1.978 122.418 120.400 0.066 0.000 2.535 458 D HA 0.420 5.060 4.640 -0.000 0.000 0.229 458 D C 0.169 176.562 176.300 0.155 0.000 1.238 458 D CA 0.488 54.477 54.000 -0.018 0.000 0.824 458 D CB 0.090 40.811 40.800 -0.133 0.000 1.045 458 D HN 0.803 nan 8.370 nan 0.000 0.500 459 S N 0.144 116.047 115.700 0.337 0.000 2.564 459 S HA 0.761 5.231 4.470 -0.000 0.000 0.274 459 S C -0.467 174.444 174.600 0.519 0.000 1.124 459 S CA -1.036 57.482 58.200 0.530 0.000 0.869 459 S CB 1.833 65.320 63.200 0.478 0.000 1.105 459 S HN 0.359 nan 8.310 nan 0.000 0.472 460 I N -0.795 120.109 120.570 0.557 0.000 2.582 460 I HA 0.603 4.773 4.170 -0.000 0.000 0.292 460 I C -1.163 175.261 176.117 0.513 0.000 1.066 460 I CA -0.860 60.671 61.300 0.386 0.000 1.053 460 I CB 1.973 40.024 38.000 0.085 0.000 1.241 460 I HN 0.752 nan 8.210 nan 0.000 0.421 461 H N 6.165 125.328 119.070 0.155 0.000 2.466 461 H HA 0.685 5.241 4.556 -0.000 0.000 0.338 461 H C -0.960 174.390 175.328 0.037 0.000 1.091 461 H CA -0.899 55.238 56.048 0.147 0.000 1.207 461 H CB 2.454 32.309 29.762 0.154 0.000 1.466 461 H HN 0.403 nan 8.280 nan 0.000 0.493 462 L N 1.836 123.133 121.223 0.124 0.000 2.333 462 L HA 0.354 4.694 4.340 -0.000 0.000 0.263 462 L C 0.539 177.373 176.870 -0.060 0.000 1.014 462 L CA -1.097 53.750 54.840 0.011 0.000 0.820 462 L CB 2.299 44.379 42.059 0.035 0.000 1.352 462 L HN 0.636 nan 8.230 nan 0.000 0.421 463 T N -1.300 113.205 114.554 -0.083 0.000 2.882 463 T HA 0.669 5.019 4.350 -0.000 0.000 0.287 463 T C 0.361 175.015 174.700 -0.078 0.000 1.014 463 T CA 0.115 62.171 62.100 -0.073 0.000 1.049 463 T CB 1.507 70.370 68.868 -0.009 0.000 1.001 463 T HN 1.180 nan 8.240 nan 0.000 0.525 464 G N 0.783 109.528 108.800 -0.092 0.000 2.746 464 G HA2 0.021 3.980 3.960 -0.000 0.000 0.685 464 G HA3 0.021 3.980 3.960 -0.000 0.000 0.685 464 G C 0.335 175.150 174.900 -0.142 0.000 1.350 464 G CA 0.190 45.239 45.100 -0.085 0.000 0.837 464 G HN 1.785 nan 8.290 nan 0.000 0.564 465 T N -2.780 111.706 114.554 -0.113 0.000 3.040 465 T HA 0.436 4.786 4.350 -0.000 0.000 0.266 465 T C 0.473 175.116 174.700 -0.095 0.000 1.005 465 T CA 0.895 62.916 62.100 -0.131 0.000 0.906 465 T CB 0.364 69.156 68.868 -0.127 0.000 1.082 465 T HN 0.676 nan 8.240 nan 0.000 0.531 466 E N 1.330 121.492 120.200 -0.064 0.000 2.231 466 E HA 0.468 4.818 4.350 -0.000 0.000 0.277 466 E C -0.502 176.086 176.600 -0.020 0.000 0.999 466 E CA -0.790 55.587 56.400 -0.037 0.000 0.827 466 E CB 1.785 31.470 29.700 -0.026 0.000 1.101 466 E HN 0.388 nan 8.360 nan 0.000 0.393 467 I N 4.218 124.793 120.570 0.008 0.000 2.598 467 I HA 0.021 4.191 4.170 -0.000 0.000 0.284 467 I C -2.002 174.098 176.117 -0.028 0.000 1.140 467 I CA -1.628 59.705 61.300 0.055 0.000 1.420 467 I CB 0.009 38.064 38.000 0.091 0.000 1.387 467 I HN 0.176 nan 8.210 nan 0.000 0.553 468 P HA 0.001 nan 4.420 nan 0.000 0.264 468 P C 0.104 177.339 177.300 -0.108 0.000 1.193 468 P CA -0.063 62.970 63.100 -0.112 0.000 0.763 468 P CB 0.501 32.097 31.700 -0.174 0.000 0.810 469 D N 1.941 122.297 120.400 -0.072 0.000 2.182 469 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 469 D C 1.773 178.030 176.300 -0.071 0.000 0.986 469 D CA 1.041 55.008 54.000 -0.056 0.000 0.847 469 D CB -0.138 40.639 40.800 -0.038 0.000 0.942 469 D HN 0.140 nan 8.370 nan 0.000 0.467 470 V N 1.830 121.689 119.914 -0.092 0.000 2.720 470 V HA -0.160 3.960 4.120 -0.000 0.000 0.256 470 V C 1.895 177.913 176.094 -0.127 0.000 1.082 470 V CA 1.196 63.436 62.300 -0.099 0.000 1.101 470 V CB -0.311 31.447 31.823 -0.108 0.000 0.693 470 V HN 0.289 nan 8.190 nan 0.000 0.479 471 I N -4.995 115.469 120.570 -0.177 0.000 4.081 471 I HA 0.278 4.448 4.170 -0.000 0.000 0.333 471 I C 1.785 177.823 176.117 -0.131 0.000 1.413 471 I CA 0.048 61.221 61.300 -0.212 0.000 1.110 471 I CB -0.250 37.494 38.000 -0.427 0.000 1.082 471 I HN -0.057 nan 8.210 nan 0.000 0.402 472 K N 1.545 121.898 120.400 -0.079 0.000 2.160 472 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 472 K C 1.090 177.719 176.600 0.048 0.000 1.047 472 K CA 2.062 58.343 56.287 -0.010 0.000 0.930 472 K CB -0.166 32.333 32.500 -0.001 0.000 0.720 472 K HN 0.399 nan 8.250 nan 0.000 0.450 473 D N 0.680 121.107 120.400 0.045 0.000 2.178 473 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 473 D C 1.519 177.933 176.300 0.189 0.000 0.974 473 D CA 0.922 54.981 54.000 0.098 0.000 0.841 473 D CB 0.050 40.888 40.800 0.064 0.000 0.953 473 D HN 0.416 nan 8.370 nan 0.000 0.478 474 I N -2.055 118.603 120.570 0.147 0.000 3.891 474 I HA 0.208 4.378 4.170 -0.000 0.000 0.331 474 I C -0.266 176.089 176.117 0.396 0.000 1.406 474 I CA -0.308 61.101 61.300 0.182 0.000 1.139 474 I CB 0.349 38.375 38.000 0.044 0.000 1.056 474 I HN -0.368 nan 8.210 nan 0.000 0.399 475 V N 2.296 122.417 119.914 0.345 0.000 2.472 475 V HA 0.513 4.633 4.120 -0.000 0.000 0.290 475 V C -0.521 175.763 176.094 0.316 0.000 1.037 475 V CA -0.160 62.347 62.300 0.345 0.000 0.908 475 V CB 1.521 33.478 31.823 0.224 0.000 0.985 475 V HN 0.367 nan 8.190 nan 0.000 0.454 476 D N 4.533 125.111 120.400 0.296 0.000 2.746 476 D HA 0.221 4.861 4.640 -0.000 0.000 0.211 476 D C -2.507 173.870 176.300 0.128 0.000 1.242 476 D CA -0.934 53.143 54.000 0.128 0.000 0.790 476 D CB 3.085 43.827 40.800 -0.097 0.000 1.744 476 D HN 0.145 nan 8.370 nan 0.000 0.520 477 P HA -0.103 nan 4.420 nan 0.000 0.216 477 P C 0.834 178.159 177.300 0.041 0.000 1.150 477 P CA 1.436 64.576 63.100 0.067 0.000 0.843 477 P CB 0.433 32.154 31.700 0.036 0.000 0.787 478 K N -2.348 118.055 120.400 0.005 0.000 2.511 478 K HA 0.152 4.472 4.320 -0.000 0.000 0.206 478 K C 0.447 177.032 176.600 -0.024 0.000 1.333 478 K CA 0.090 56.372 56.287 -0.009 0.000 0.957 478 K CB 0.209 32.694 32.500 -0.024 0.000 1.172 478 K HN 0.126 nan 8.250 nan 0.000 0.547 479 K N 2.093 122.447 120.400 -0.076 0.000 2.530 479 K HA -0.077 4.243 4.320 -0.000 0.000 0.280 479 K C 0.143 176.783 176.600 0.066 0.000 1.004 479 K CA -0.138 56.092 56.287 -0.096 0.000 1.071 479 K CB 0.186 32.421 32.500 -0.442 0.000 0.876 479 K HN -0.089 nan 8.250 nan 0.000 0.487 480 L N 2.940 124.183 121.223 0.034 0.000 2.584 480 L HA 0.020 4.360 4.340 -0.000 0.000 0.272 480 L C 1.161 178.084 176.870 0.089 0.000 1.195 480 L CA 1.806 56.653 54.840 0.012 0.000 0.920 480 L CB -0.156 41.837 42.059 -0.111 0.000 1.173 480 L HN 0.934 nan 8.230 nan 0.000 0.489 481 G N 2.536 111.334 108.800 -0.003 0.000 2.179 481 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 481 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 481 G C 0.114 174.910 174.900 -0.173 0.000 0.977 481 G CA 0.355 45.393 45.100 -0.104 0.000 0.641 481 G HN 0.615 nan 8.290 nan 0.000 0.533 482 Y N -1.006 119.225 120.300 -0.115 0.000 2.376 482 Y HA 0.577 5.127 4.550 -0.000 0.000 0.325 482 Y C 0.515 176.381 175.900 -0.056 0.000 1.199 482 Y CA -1.004 57.075 58.100 -0.034 0.000 1.206 482 Y CB 0.734 39.218 38.460 0.041 0.000 1.229 482 Y HN 0.149 nan 8.280 nan 0.000 0.480 483 W N 2.131 123.532 121.300 0.169 0.000 2.311 483 W HA 0.547 5.207 4.660 -0.000 0.000 0.310 483 W C -0.307 176.376 176.519 0.272 0.000 1.274 483 W CA -0.350 57.099 57.345 0.174 0.000 1.215 483 W CB 0.550 30.053 29.460 0.072 0.000 1.227 483 W HN 0.466 nan 8.180 nan 0.000 0.523 484 A N 3.103 126.201 122.820 0.463 0.000 2.301 484 A HA 0.255 4.575 4.320 -0.000 0.000 0.312 484 A C -0.787 177.067 177.584 0.449 0.000 1.182 484 A CA -0.719 51.543 52.037 0.375 0.000 0.826 484 A CB 0.158 19.285 19.000 0.210 0.000 1.134 484 A HN 0.764 nan 8.150 nan 0.000 0.501 485 H N 1.903 121.101 119.070 0.213 0.000 3.160 485 H HA 0.084 4.640 4.556 -0.000 0.000 0.257 485 H C 0.887 176.145 175.328 -0.116 0.000 1.140 485 H CA 0.249 56.218 56.048 -0.131 0.000 1.492 485 H CB 0.426 30.120 29.762 -0.112 0.000 1.529 485 H HN 0.938 nan 8.280 nan 0.000 0.490 486 E N 3.369 123.605 120.200 0.059 0.000 2.122 486 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 486 E C -0.253 176.296 176.600 -0.084 0.000 0.977 486 E CA 0.658 57.059 56.400 0.001 0.000 0.820 486 E CB 0.399 30.137 29.700 0.063 0.000 0.770 486 E HN 0.670 nan 8.360 nan 0.000 0.462 487 S N -1.640 114.011 115.700 -0.082 0.000 2.627 487 S HA 0.368 4.838 4.470 -0.000 0.000 0.268 487 S C -0.880 173.717 174.600 -0.004 0.000 1.130 487 S CA -1.012 57.139 58.200 -0.082 0.000 0.819 487 S CB 1.952 65.160 63.200 0.014 0.000 1.100 487 S HN -0.055 nan 8.310 nan 0.000 0.465 488 T N 2.138 116.711 114.554 0.031 0.000 2.886 488 T HA 0.726 5.076 4.350 -0.000 0.000 0.292 488 T C -1.161 173.646 174.700 0.179 0.000 1.012 488 T CA -0.564 61.542 62.100 0.010 0.000 0.982 488 T CB 0.727 69.595 68.868 -0.000 0.000 1.018 488 T HN 0.765 nan 8.240 nan 0.000 0.451 489 F N 0.351 120.394 119.950 0.156 0.000 2.579 489 F HA 0.732 5.259 4.527 -0.000 0.000 0.324 489 F C 0.976 176.808 175.800 0.054 0.000 1.058 489 F CA -1.577 56.462 58.000 0.065 0.000 0.944 489 F CB 1.546 40.560 39.000 0.022 0.000 1.245 489 F HN 0.483 nan 8.300 nan 0.000 0.477 490 K N 0.347 120.797 120.400 0.083 0.000 2.211 490 K HA 0.196 4.516 4.320 -0.000 0.000 0.201 490 K C -0.191 176.502 176.600 0.155 0.000 1.052 490 K CA 0.562 56.836 56.287 -0.022 0.000 0.973 490 K CB 0.331 32.590 32.500 -0.401 0.000 0.766 490 K HN 0.894 nan 8.250 nan 0.000 0.466 491 R N -1.503 119.133 120.500 0.227 0.000 2.692 491 R HA 0.694 5.034 4.340 -0.000 0.000 0.269 491 R C -1.791 174.588 176.300 0.131 0.000 1.030 491 R CA -1.025 55.177 56.100 0.170 0.000 0.882 491 R CB 1.579 31.810 30.300 -0.115 0.000 1.250 491 R HN -0.011 nan 8.270 nan 0.000 0.465 492 A N 0.996 123.874 122.820 0.097 0.000 2.586 492 A HA 0.759 5.079 4.320 -0.000 0.000 0.290 492 A C -1.711 175.900 177.584 0.045 0.000 1.086 492 A CA -0.894 51.067 52.037 -0.128 0.000 0.665 492 A CB 2.258 20.719 19.000 -0.898 0.000 1.279 492 A HN 0.724 nan 8.150 nan 0.000 0.423 493 K N 0.644 120.941 120.400 -0.172 0.000 2.589 493 K HA 0.525 4.845 4.320 -0.000 0.000 0.253 493 K C -2.354 174.174 176.600 -0.121 0.000 0.974 493 K CA -0.335 55.954 56.287 0.003 0.000 0.835 493 K CB 1.147 33.713 32.500 0.111 0.000 1.272 493 K HN 0.623 nan 8.250 nan 0.000 0.444 494 Y N 4.834 125.149 120.300 0.025 0.000 2.342 494 Y HA 0.266 4.816 4.550 -0.000 0.000 0.338 494 Y C 0.996 176.920 175.900 0.040 0.000 0.965 494 Y CA -0.692 57.413 58.100 0.008 0.000 1.159 494 Y CB 1.297 39.648 38.460 -0.182 0.000 1.157 494 Y HN 0.471 nan 8.280 nan 0.000 0.486 495 L N 3.121 124.440 121.223 0.160 0.000 2.127 495 L HA 0.206 4.546 4.340 -0.000 0.000 0.203 495 L C 0.795 177.684 176.870 0.032 0.000 1.080 495 L CA 0.818 55.672 54.840 0.023 0.000 0.768 495 L CB 0.016 41.966 42.059 -0.181 0.000 0.924 495 L HN 0.645 nan 8.230 nan 0.000 0.444 496 R N -1.621 118.916 120.500 0.063 0.000 2.855 496 R HA 0.221 4.561 4.340 -0.000 0.000 0.274 496 R C -1.213 175.159 176.300 0.120 0.000 0.997 496 R CA -0.895 55.245 56.100 0.067 0.000 0.856 496 R CB 0.510 30.833 30.300 0.039 0.000 1.378 496 R HN -0.186 nan 8.270 nan 0.000 0.462 497 Q N 1.289 121.187 119.800 0.163 0.000 2.304 497 Q HA -0.011 4.329 4.340 -0.000 0.000 0.315 497 Q C -0.500 175.654 176.000 0.257 0.000 1.075 497 Q CA 1.189 57.164 55.803 0.287 0.000 0.988 497 Q CB 0.298 29.171 28.738 0.224 0.000 1.146 497 Q HN 0.579 nan 8.270 nan 0.000 0.383 498 K N -0.258 120.372 120.400 0.384 0.000 3.349 498 K HA -0.190 4.130 4.320 -0.000 0.000 0.310 498 K C -0.830 175.834 176.600 0.107 0.000 1.267 498 K CA 1.232 57.692 56.287 0.288 0.000 0.920 498 K CB -1.417 31.209 32.500 0.209 0.000 1.240 498 K HN 0.607 nan 8.250 nan 0.000 0.453 499 T N 0.735 115.369 114.554 0.134 0.000 2.934 499 T HA 0.531 4.881 4.350 -0.000 0.000 0.328 499 T C -0.766 174.052 174.700 0.196 0.000 1.068 499 T CA -0.712 61.444 62.100 0.093 0.000 1.018 499 T CB 0.307 69.218 68.868 0.071 0.000 1.009 499 T HN 0.299 nan 8.240 nan 0.000 0.471 500 Y N 1.063 121.329 120.300 -0.057 0.000 2.750 500 Y HA 0.805 5.355 4.550 -0.000 0.000 0.335 500 Y C -1.771 173.621 175.900 -0.847 0.000 1.252 500 Y CA -2.058 55.799 58.100 -0.404 0.000 1.064 500 Y CB 1.002 38.925 38.460 -0.895 0.000 1.321 500 Y HN 0.562 nan 8.280 nan 0.000 0.451 501 I N -0.443 119.636 120.570 -0.819 0.000 2.865 501 I HA 0.827 4.997 4.170 -0.000 0.000 0.302 501 I C -1.700 174.016 176.117 -0.667 0.000 1.140 501 I CA -1.163 59.543 61.300 -0.991 0.000 1.021 501 I CB 2.720 39.901 38.000 -1.365 0.000 1.233 501 I HN 0.816 nan 8.210 nan 0.000 0.427 502 Q N 2.311 121.789 119.800 -0.537 0.000 2.377 502 Q HA 0.401 4.741 4.340 -0.000 0.000 0.279 502 Q C -1.900 174.088 176.000 -0.020 0.000 1.049 502 Q CA -0.860 54.771 55.803 -0.286 0.000 0.825 502 Q CB 2.948 31.495 28.738 -0.317 0.000 1.401 502 Q HN 0.531 nan 8.270 nan 0.000 0.404 503 D N 2.081 122.572 120.400 0.150 0.000 2.467 503 D HA 0.299 4.939 4.640 -0.000 0.000 0.220 503 D C -0.558 175.756 176.300 0.024 0.000 1.103 503 D CA -0.176 53.908 54.000 0.140 0.000 0.886 503 D CB 0.682 41.537 40.800 0.092 0.000 1.025 503 D HN 0.333 nan 8.370 nan 0.000 0.514 504 I N 2.646 123.231 120.570 0.024 0.000 2.395 504 I HA 0.104 4.273 4.170 -0.000 0.000 0.289 504 I C 0.384 176.486 176.117 -0.024 0.000 1.023 504 I CA -0.575 60.749 61.300 0.041 0.000 1.350 504 I CB 0.117 38.156 38.000 0.065 0.000 1.409 504 I HN 0.178 nan 8.210 nan 0.000 0.507 505 Y N 6.138 126.437 120.300 -0.002 0.000 2.465 505 Y HA 0.176 4.726 4.550 -0.000 0.000 0.331 505 Y C 0.610 176.527 175.900 0.028 0.000 1.102 505 Y CA 0.293 58.365 58.100 -0.045 0.000 1.358 505 Y CB 0.525 38.909 38.460 -0.128 0.000 1.213 505 Y HN 0.380 nan 8.280 nan 0.000 0.525 506 M N 4.161 123.899 119.600 0.230 0.000 2.591 506 M HA 0.398 4.878 4.480 -0.000 0.000 0.306 506 M C -0.922 175.488 176.300 0.184 0.000 1.190 506 M CA -1.054 54.341 55.300 0.159 0.000 0.889 506 M CB 2.545 35.207 32.600 0.104 0.000 1.728 506 M HN 0.556 nan 8.290 nan 0.000 0.458 507 K N 0.235 120.703 120.400 0.112 0.000 2.378 507 K HA 0.547 4.867 4.320 -0.000 0.000 0.252 507 K C -0.869 175.757 176.600 0.043 0.000 0.931 507 K CA -0.688 55.647 56.287 0.081 0.000 0.794 507 K CB 2.624 35.159 32.500 0.059 0.000 1.181 507 K HN 0.658 nan 8.250 nan 0.000 0.425 508 E N 2.967 123.184 120.200 0.028 0.000 2.129 508 E HA 0.153 4.503 4.350 -0.000 0.000 0.283 508 E C -1.230 175.373 176.600 0.006 0.000 1.080 508 E CA -0.589 55.820 56.400 0.015 0.000 0.867 508 E CB 0.931 30.636 29.700 0.009 0.000 1.056 508 E HN 0.406 nan 8.360 nan 0.000 0.404 509 V N 5.288 125.205 119.914 0.005 0.000 2.483 509 V HA 0.113 4.233 4.120 -0.000 0.000 0.297 509 V C -0.447 175.646 176.094 -0.002 0.000 1.027 509 V CA -0.825 61.474 62.300 -0.000 0.000 0.855 509 V CB 1.820 33.643 31.823 -0.001 0.000 0.995 509 V HN 0.850 nan 8.190 nan 0.000 0.424 510 D N 4.042 124.439 120.400 -0.004 0.000 2.689 510 D HA -0.187 4.453 4.640 -0.000 0.000 0.237 510 D C 1.243 177.541 176.300 -0.003 0.000 1.148 510 D CA 1.485 55.482 54.000 -0.005 0.000 0.656 510 D CB -0.971 39.826 40.800 -0.006 0.000 1.050 510 D HN 1.499 nan 8.370 nan 0.000 0.426 511 G N -0.292 108.506 108.800 -0.002 0.000 2.179 511 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.257 511 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.257 511 G C 0.180 175.081 174.900 0.002 0.000 1.010 511 G CA 1.017 46.117 45.100 -0.000 0.000 0.736 511 G HN 0.538 nan 8.290 nan 0.000 0.513 512 K N -1.023 119.380 120.400 0.004 0.000 2.527 512 K HA 0.541 4.861 4.320 -0.000 0.000 0.260 512 K C -0.240 176.366 176.600 0.011 0.000 0.937 512 K CA -1.040 55.251 56.287 0.006 0.000 0.826 512 K CB 1.828 34.330 32.500 0.004 0.000 1.359 512 K HN 0.063 nan 8.250 nan 0.000 0.434 513 L N 2.989 124.221 121.223 0.015 0.000 2.319 513 L HA 0.384 4.724 4.340 -0.000 0.000 0.280 513 L C -0.052 176.830 176.870 0.020 0.000 1.099 513 L CA -0.639 54.215 54.840 0.023 0.000 0.828 513 L CB 0.866 42.942 42.059 0.028 0.000 1.150 513 L HN 0.387 nan 8.230 nan 0.000 0.442 514 V N -0.134 119.793 119.914 0.023 0.000 3.040 514 V HA 0.515 4.635 4.120 -0.000 0.000 0.312 514 V C -0.479 175.628 176.094 0.021 0.000 1.115 514 V CA -1.230 61.079 62.300 0.015 0.000 0.998 514 V CB 1.908 33.734 31.823 0.005 0.000 1.042 514 V HN 0.602 nan 8.190 nan 0.000 0.433 515 E N 1.692 121.897 120.200 0.007 0.000 2.529 515 E HA 0.479 4.829 4.350 -0.000 0.000 0.259 515 E C 0.529 177.124 176.600 -0.010 0.000 0.966 515 E CA 1.385 57.786 56.400 0.000 0.000 0.937 515 E CB 0.454 30.131 29.700 -0.039 0.000 0.923 515 E HN 1.108 nan 8.360 nan 0.000 0.468 516 G N 0.807 109.626 108.800 0.032 0.000 3.212 516 G HA2 0.697 4.657 3.960 -0.000 0.000 0.188 516 G HA3 0.697 4.657 3.960 -0.000 0.000 0.188 516 G C -0.722 174.164 174.900 -0.022 0.000 1.254 516 G CA -0.072 45.047 45.100 0.031 0.000 0.957 516 G HN 0.628 nan 8.290 nan 0.000 0.596 517 S N -1.688 113.983 115.700 -0.047 0.000 2.656 517 S HA 0.576 5.046 4.470 -0.000 0.000 0.273 517 S C -2.583 171.718 174.600 -0.499 0.000 1.168 517 S CA -0.851 57.193 58.200 -0.260 0.000 0.817 517 S CB 1.726 64.820 63.200 -0.178 0.000 1.146 517 S HN 0.156 nan 8.310 nan 0.000 0.475 518 P HA -0.027 nan 4.420 nan 0.000 0.218 518 P C 0.264 177.481 177.300 -0.138 0.000 1.148 518 P CA 1.287 63.909 63.100 -0.796 0.000 0.822 518 P CB -0.062 31.286 31.700 -0.586 0.000 0.784 519 D N -1.749 118.598 120.400 -0.089 0.000 2.350 519 D HA 0.020 4.660 4.640 -0.000 0.000 0.213 519 D C 0.024 176.341 176.300 0.029 0.000 1.031 519 D CA 0.789 54.788 54.000 -0.002 0.000 0.861 519 D CB 0.062 40.846 40.800 -0.027 0.000 0.926 519 D HN 0.211 nan 8.370 nan 0.000 0.520 520 D N 0.157 120.596 120.400 0.064 0.000 2.445 520 D HA 0.103 4.743 4.640 -0.000 0.000 0.236 520 D C -1.362 175.020 176.300 0.138 0.000 1.315 520 D CA -0.640 53.389 54.000 0.048 0.000 0.924 520 D CB -0.006 40.798 40.800 0.006 0.000 1.447 520 D HN 0.032 nan 8.370 nan 0.000 0.532 521 Y N -1.035 119.269 120.300 0.006 0.000 2.625 521 Y HA 0.675 5.225 4.550 -0.000 0.000 0.338 521 Y C -0.196 175.743 175.900 0.065 0.000 1.123 521 Y CA -0.860 57.279 58.100 0.065 0.000 1.046 521 Y CB 1.706 40.277 38.460 0.186 0.000 1.299 521 Y HN -0.103 nan 8.280 nan 0.000 0.464 522 T N 0.281 114.885 114.554 0.084 0.000 2.980 522 T HA 0.276 4.626 4.350 -0.000 0.000 0.252 522 T C -0.980 173.796 174.700 0.126 0.000 0.962 522 T CA 0.464 62.550 62.100 -0.024 0.000 0.932 522 T CB 0.195 69.063 68.868 -0.000 0.000 1.188 522 T HN 0.736 nan 8.240 nan 0.000 0.500 523 D N -0.107 120.460 120.400 0.278 0.000 2.570 523 D HA 0.504 5.144 4.640 -0.000 0.000 0.244 523 D C -1.391 175.031 176.300 0.203 0.000 1.178 523 D CA -0.600 53.529 54.000 0.215 0.000 0.881 523 D CB 1.617 42.486 40.800 0.115 0.000 1.453 523 D HN -0.093 nan 8.370 nan 0.000 0.447 524 I N 1.471 122.090 120.570 0.082 0.000 2.420 524 I HA 0.276 4.446 4.170 -0.000 0.000 0.282 524 I C -0.319 175.808 176.117 0.015 0.000 1.019 524 I CA -0.585 60.688 61.300 -0.045 0.000 1.130 524 I CB 0.943 38.869 38.000 -0.123 0.000 1.262 524 I HN 0.236 nan 8.210 nan 0.000 0.454 525 K N 5.777 126.197 120.400 0.032 0.000 2.185 525 K HA 0.383 4.703 4.320 -0.000 0.000 0.269 525 K C -0.950 175.718 176.600 0.114 0.000 0.987 525 K CA -0.555 55.775 56.287 0.071 0.000 0.865 525 K CB 1.491 34.022 32.500 0.051 0.000 1.090 525 K HN 0.242 nan 8.250 nan 0.000 0.450 526 F N 2.873 122.802 119.950 -0.035 0.000 2.467 526 F HA 0.224 4.751 4.527 -0.000 0.000 0.362 526 F C -0.192 175.542 175.800 -0.109 0.000 1.090 526 F CA 0.252 58.217 58.000 -0.059 0.000 1.202 526 F CB 1.126 40.094 39.000 -0.053 0.000 1.113 526 F HN 0.363 nan 8.300 nan 0.000 0.541 527 S N 5.206 120.497 115.700 -0.681 0.000 2.532 527 S HA 0.776 5.246 4.470 -0.000 0.000 0.299 527 S C -1.607 172.409 174.600 -0.974 0.000 1.105 527 S CA -0.591 57.230 58.200 -0.632 0.000 1.018 527 S CB 1.100 64.106 63.200 -0.323 0.000 1.021 527 S HN 0.438 nan 8.310 nan 0.000 0.483 528 V N 5.844 125.266 119.914 -0.819 0.000 2.487 528 V HA 0.595 4.715 4.120 -0.000 0.000 0.298 528 V C -0.760 174.955 176.094 -0.631 0.000 1.028 528 V CA -0.842 60.948 62.300 -0.851 0.000 0.860 528 V CB 1.897 33.283 31.823 -0.728 0.000 0.991 528 V HN 0.713 nan 8.190 nan 0.000 0.427 529 K N 3.161 123.097 120.400 -0.773 0.000 2.394 529 K HA 0.664 4.984 4.320 -0.000 0.000 0.260 529 K C -1.076 175.270 176.600 -0.423 0.000 0.967 529 K CA -0.218 55.672 56.287 -0.662 0.000 0.855 529 K CB 1.602 33.420 32.500 -1.138 0.000 1.101 529 K HN 0.748 nan 8.250 nan 0.000 0.433 530 C N 2.385 121.562 119.300 -0.205 0.000 3.008 530 C HA 0.487 4.947 4.460 -0.000 0.000 0.405 530 C C -0.183 174.812 174.990 0.010 0.000 1.046 530 C CA -0.743 58.260 59.018 -0.025 0.000 1.249 530 C CB 0.054 27.854 27.740 0.100 0.000 1.656 530 C HN 0.941 nan 8.230 nan 0.000 0.517 531 A N 3.800 126.653 122.820 0.055 0.000 2.561 531 A HA 0.467 4.787 4.320 -0.000 0.000 0.234 531 A C 1.649 179.306 177.584 0.120 0.000 1.055 531 A CA 1.524 53.599 52.037 0.065 0.000 0.756 531 A CB -0.311 18.739 19.000 0.084 0.000 0.986 531 A HN 2.807 nan 8.150 nan 0.000 0.505 532 G N 0.967 109.788 108.800 0.035 0.000 2.396 532 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.242 532 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.242 532 G C 0.589 175.272 174.900 -0.362 0.000 1.069 532 G CA 0.618 45.728 45.100 0.016 0.000 0.633 532 G HN 1.164 nan 8.290 nan 0.000 0.517 533 M N 2.874 122.133 119.600 -0.568 0.000 2.245 533 M HA 0.469 4.949 4.480 -0.000 0.000 0.344 533 M C 1.290 177.332 176.300 -0.430 0.000 1.170 533 M CA 0.930 55.706 55.300 -0.875 0.000 1.135 533 M CB 0.572 32.838 32.600 -0.557 0.000 1.574 533 M HN 0.577 nan 8.290 nan 0.000 0.452 534 T N -0.111 114.220 114.554 -0.372 0.000 2.936 534 T HA 0.295 4.645 4.350 -0.000 0.000 0.282 534 T C 0.596 175.205 174.700 -0.152 0.000 1.003 534 T CA -0.937 61.039 62.100 -0.207 0.000 1.005 534 T CB 0.949 69.722 68.868 -0.158 0.000 1.097 534 T HN 0.681 nan 8.240 nan 0.000 0.532 535 D N 0.365 120.700 120.400 -0.108 0.000 2.178 535 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 535 D C 1.802 178.070 176.300 -0.054 0.000 0.980 535 D CA 1.157 55.109 54.000 -0.080 0.000 0.842 535 D CB 0.110 40.873 40.800 -0.062 0.000 0.948 535 D HN 0.623 nan 8.370 nan 0.000 0.472 536 K N 0.430 120.800 120.400 -0.051 0.000 2.097 536 K HA -0.000 4.320 4.320 -0.000 0.000 0.205 536 K C 2.255 178.855 176.600 0.000 0.000 1.050 536 K CA 0.583 56.855 56.287 -0.024 0.000 0.938 536 K CB 0.147 32.630 32.500 -0.028 0.000 0.718 536 K HN 0.162 nan 8.250 nan 0.000 0.442 537 I N 1.125 121.687 120.570 -0.014 0.000 2.617 537 I HA -0.172 3.998 4.170 -0.000 0.000 0.256 537 I C 1.879 178.036 176.117 0.066 0.000 1.167 537 I CA 0.895 62.227 61.300 0.055 0.000 1.469 537 I CB -0.056 37.957 38.000 0.021 0.000 1.098 537 I HN 0.084 nan 8.210 nan 0.000 0.436 538 K N 1.127 121.515 120.400 -0.020 0.000 2.211 538 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 538 K C 1.874 178.502 176.600 0.047 0.000 1.050 538 K CA 0.973 57.238 56.287 -0.037 0.000 0.945 538 K CB -0.034 32.403 32.500 -0.105 0.000 0.732 538 K HN 0.281 nan 8.250 nan 0.000 0.451 539 K N 0.889 121.320 120.400 0.050 0.000 2.362 539 K HA -0.109 4.211 4.320 -0.000 0.000 0.200 539 K C 1.066 177.713 176.600 0.080 0.000 1.046 539 K CA 0.868 57.196 56.287 0.067 0.000 0.952 539 K CB 0.135 32.658 32.500 0.038 0.000 0.753 539 K HN 0.237 nan 8.250 nan 0.000 0.466 540 E N 0.768 121.040 120.200 0.119 0.000 2.463 540 E HA 0.045 4.395 4.350 -0.000 0.000 0.193 540 E C -0.539 176.183 176.600 0.204 0.000 1.041 540 E CA -0.152 56.343 56.400 0.159 0.000 0.879 540 E CB 0.726 30.552 29.700 0.210 0.000 0.997 540 E HN -0.058 nan 8.360 nan 0.000 0.478 541 V N 1.632 121.627 119.914 0.135 0.000 2.567 541 V HA 0.233 4.353 4.120 -0.000 0.000 0.289 541 V C 0.484 176.576 176.094 -0.004 0.000 1.049 541 V CA -0.243 62.103 62.300 0.075 0.000 0.969 541 V CB 1.441 33.267 31.823 0.006 0.000 0.995 541 V HN 0.206 nan 8.190 nan 0.000 0.471 542 T N 0.345 114.894 114.554 -0.009 0.000 2.865 542 T HA 0.515 4.865 4.350 -0.000 0.000 0.294 542 T C 0.446 175.144 174.700 -0.002 0.000 1.119 542 T CA -0.492 61.549 62.100 -0.099 0.000 1.007 542 T CB 1.170 70.035 68.868 -0.006 0.000 1.225 542 T HN 0.118 nan 8.240 nan 0.000 0.515 543 F N 0.866 120.787 119.950 -0.048 0.000 2.216 543 F HA 0.068 4.595 4.527 -0.000 0.000 0.300 543 F C 2.315 178.164 175.800 0.082 0.000 1.085 543 F CA 1.307 59.332 58.000 0.042 0.000 1.326 543 F CB -0.424 38.577 39.000 0.002 0.000 1.027 543 F HN 0.619 nan 8.300 nan 0.000 0.497 544 E N -0.599 119.730 120.200 0.214 0.000 2.112 544 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 544 E C 1.851 178.542 176.600 0.151 0.000 0.979 544 E CA 0.818 57.311 56.400 0.155 0.000 0.814 544 E CB -0.427 29.339 29.700 0.111 0.000 0.762 544 E HN 0.156 nan 8.360 nan 0.000 0.460 545 N N 0.003 118.803 118.700 0.165 0.000 2.142 545 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 545 N C -0.280 175.375 175.510 0.241 0.000 1.023 545 N CA 0.252 53.438 53.050 0.226 0.000 0.852 545 N CB -0.158 38.481 38.487 0.253 0.000 0.998 545 N HN 0.059 nan 8.380 nan 0.000 0.424 546 F N 2.605 122.528 119.950 -0.045 0.000 2.518 546 F HA 0.124 4.651 4.527 -0.000 0.000 0.375 546 F C 0.304 176.070 175.800 -0.056 0.000 1.097 546 F CA 0.144 58.054 58.000 -0.151 0.000 1.108 546 F CB -0.350 38.507 39.000 -0.238 0.000 1.078 546 F HN 0.120 nan 8.300 nan 0.000 0.564 547 K N 2.850 123.045 120.400 -0.342 0.000 2.685 547 K HA 0.402 4.722 4.320 -0.000 0.000 0.290 547 K C -1.853 174.619 176.600 -0.213 0.000 1.018 547 K CA -1.166 54.962 56.287 -0.265 0.000 0.860 547 K CB 0.588 33.054 32.500 -0.058 0.000 1.498 547 K HN 0.032 nan 8.250 nan 0.000 0.390 548 V N 1.558 121.366 119.914 -0.178 0.000 2.617 548 V HA 0.248 4.368 4.120 -0.000 0.000 0.304 548 V C 1.465 177.524 176.094 -0.058 0.000 1.040 548 V CA 2.061 64.288 62.300 -0.122 0.000 1.149 548 V CB 0.037 31.805 31.823 -0.090 0.000 0.914 548 V HN 1.133 nan 8.190 nan 0.000 0.487 549 G N 4.656 113.428 108.800 -0.046 0.000 2.278 549 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.210 549 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.210 549 G C 0.153 175.052 174.900 -0.002 0.000 1.000 549 G CA -0.005 45.077 45.100 -0.031 0.000 0.635 549 G HN 0.844 nan 8.290 nan 0.000 0.495 550 F N 2.923 122.808 119.950 -0.108 0.000 2.612 550 F HA 0.496 5.023 4.527 -0.000 0.000 0.389 550 F C 0.490 176.251 175.800 -0.065 0.000 1.055 550 F CA 1.108 59.073 58.000 -0.059 0.000 1.232 550 F CB 0.818 39.795 39.000 -0.038 0.000 1.044 550 F HN 0.255 nan 8.300 nan 0.000 0.560 551 S N 5.523 120.875 115.700 -0.579 0.000 2.564 551 S HA 0.816 5.286 4.470 -0.000 0.000 0.274 551 S C -1.356 172.952 174.600 -0.487 0.000 1.124 551 S CA -0.811 57.160 58.200 -0.380 0.000 0.869 551 S CB 1.489 64.564 63.200 -0.209 0.000 1.105 551 S HN 0.827 nan 8.310 nan 0.000 0.472 552 R N 1.669 122.058 120.500 -0.184 0.000 2.678 552 R HA 0.235 4.575 4.340 -0.000 0.000 0.267 552 R C -1.698 174.617 176.300 0.025 0.000 1.173 552 R CA -0.366 55.672 56.100 -0.104 0.000 1.061 552 R CB 1.049 31.306 30.300 -0.072 0.000 1.262 552 R HN 0.598 nan 8.270 nan 0.000 0.427 553 K N 5.350 125.750 120.400 -0.000 0.000 2.110 553 K HA 0.167 4.487 4.320 -0.000 0.000 0.260 553 K C -0.060 176.559 176.600 0.031 0.000 1.126 553 K CA 0.420 56.721 56.287 0.023 0.000 1.005 553 K CB 0.277 32.778 32.500 0.002 0.000 1.336 553 K HN 0.657 nan 8.250 nan 0.000 0.369 554 M N 1.549 121.182 119.600 0.055 0.000 1.824 554 M HA 0.046 4.526 4.480 -0.000 0.000 0.252 554 M C 0.007 176.322 176.300 0.025 0.000 1.108 554 M CA -0.236 55.084 55.300 0.034 0.000 1.017 554 M CB 0.392 33.012 32.600 0.032 0.000 1.847 554 M HN 0.220 nan 8.290 nan 0.000 0.652 555 K N 4.105 124.533 120.400 0.046 0.000 2.367 555 K HA 0.061 4.381 4.320 -0.000 0.000 0.275 555 K C -2.426 174.185 176.600 0.019 0.000 1.125 555 K CA -0.928 55.370 56.287 0.017 0.000 1.133 555 K CB 0.218 32.750 32.500 0.053 0.000 0.875 555 K HN -0.134 nan 8.250 nan 0.000 0.467 556 P HA 0.005 nan 4.420 nan 0.000 0.271 556 P C -1.226 176.078 177.300 0.007 0.000 1.233 556 P CA 0.130 63.230 63.100 -0.001 0.000 0.764 556 P CB 0.721 32.407 31.700 -0.023 0.000 0.825 557 K N 5.153 125.566 120.400 0.022 0.000 2.259 557 K HA 0.542 4.862 4.320 -0.000 0.000 0.252 557 K C -2.781 173.840 176.600 0.035 0.000 0.936 557 K CA -2.580 53.724 56.287 0.028 0.000 0.810 557 K CB 1.232 33.753 32.500 0.035 0.000 1.143 557 K HN 0.146 nan 8.250 nan 0.000 0.427 558 P HA 0.114 nan 4.420 nan 0.000 0.281 558 P C -1.373 175.953 177.300 0.043 0.000 1.252 558 P CA -0.475 62.657 63.100 0.053 0.000 0.778 558 P CB 1.089 32.818 31.700 0.048 0.000 0.895 559 V N 4.331 124.266 119.914 0.036 0.000 2.588 559 V HA 0.219 4.339 4.120 -0.000 0.000 0.304 559 V C -0.042 176.050 176.094 -0.003 0.000 1.042 559 V CA -0.811 61.504 62.300 0.025 0.000 0.877 559 V CB 1.912 33.748 31.823 0.021 0.000 0.996 559 V HN 0.382 nan 8.190 nan 0.000 0.425 560 Q N 3.088 122.892 119.800 0.006 0.000 2.286 560 Q HA 0.444 4.784 4.340 -0.000 0.000 0.267 560 Q C -0.479 175.478 176.000 -0.072 0.000 1.028 560 Q CA 0.168 55.947 55.803 -0.040 0.000 0.901 560 Q CB 1.616 30.349 28.738 -0.008 0.000 1.183 560 Q HN 0.531 nan 8.270 nan 0.000 0.392 561 V N 4.733 124.575 119.914 -0.120 0.000 3.001 561 V HA 0.360 4.480 4.120 -0.000 0.000 0.314 561 V C -2.317 173.697 176.094 -0.134 0.000 1.099 561 V CA -2.374 59.865 62.300 -0.102 0.000 0.989 561 V CB 2.363 34.140 31.823 -0.077 0.000 1.040 561 V HN 0.584 nan 8.190 nan 0.000 0.434 562 P HA 0.227 nan 4.420 nan 0.000 0.257 562 P C 0.795 178.034 177.300 -0.102 0.000 1.189 562 P CA 1.808 64.854 63.100 -0.090 0.000 0.780 562 P CB 0.237 31.905 31.700 -0.052 0.000 0.772 563 G N 2.456 111.173 108.800 -0.138 0.000 2.493 563 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.206 563 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.206 563 G C 0.409 175.072 174.900 -0.396 0.000 1.109 563 G CA 0.018 45.033 45.100 -0.141 0.000 0.689 563 G HN 0.862 nan 8.290 nan 0.000 0.516 564 G N -1.407 107.008 108.800 -0.641 0.000 2.899 564 G HA2 0.640 4.600 3.960 -0.000 0.000 0.137 564 G HA3 0.640 4.600 3.960 -0.000 0.000 0.137 564 G C -1.593 172.787 174.900 -0.866 0.000 1.198 564 G CA 0.612 44.857 45.100 -1.426 0.000 1.126 564 G HN 1.280 nan 8.290 nan 0.000 0.589 565 V N 0.005 119.389 119.914 -0.883 0.000 2.760 565 V HA 0.723 4.843 4.120 -0.000 0.000 0.309 565 V C -0.607 175.464 176.094 -0.039 0.000 1.077 565 V CA -0.526 61.581 62.300 -0.321 0.000 0.910 565 V CB 1.742 33.404 31.823 -0.268 0.000 1.008 565 V HN 0.603 nan 8.190 nan 0.000 0.424 566 V N 4.534 124.474 119.914 0.044 0.000 3.074 566 V HA 0.558 4.678 4.120 -0.000 0.000 0.314 566 V C -0.593 175.572 176.094 0.119 0.000 1.117 566 V CA -0.842 61.541 62.300 0.138 0.000 1.014 566 V CB 2.420 34.301 31.823 0.096 0.000 1.057 566 V HN 0.638 nan 8.190 nan 0.000 0.438 567 L N 2.477 123.773 121.223 0.121 0.000 2.275 567 L HA 0.646 4.986 4.340 -0.000 0.000 0.288 567 L C -0.860 176.037 176.870 0.046 0.000 1.046 567 L CA -0.498 54.386 54.840 0.073 0.000 0.805 567 L CB 1.640 43.727 42.059 0.047 0.000 1.193 567 L HN 0.343 nan 8.230 nan 0.000 0.426 568 V N 1.959 121.894 119.914 0.036 0.000 2.604 568 V HA 0.266 4.386 4.120 -0.000 0.000 0.305 568 V C -0.433 175.675 176.094 0.023 0.000 1.043 568 V CA -0.949 61.368 62.300 0.028 0.000 0.888 568 V CB 2.348 34.188 31.823 0.028 0.000 0.995 568 V HN 0.594 nan 8.190 nan 0.000 0.429 569 D N 3.578 123.989 120.400 0.019 0.000 2.358 569 D HA 0.218 4.858 4.640 -0.000 0.000 0.258 569 D C -0.408 175.908 176.300 0.025 0.000 1.223 569 D CA 0.296 54.308 54.000 0.019 0.000 0.886 569 D CB 1.196 42.004 40.800 0.013 0.000 1.120 569 D HN 0.494 nan 8.370 nan 0.000 0.482 570 D N 0.552 120.974 120.400 0.036 0.000 2.588 570 D HA 0.319 4.959 4.640 -0.000 0.000 0.268 570 D C -0.059 176.275 176.300 0.057 0.000 1.176 570 D CA -0.225 53.801 54.000 0.043 0.000 1.080 570 D CB 1.185 42.014 40.800 0.050 0.000 1.186 570 D HN 0.078 nan 8.370 nan 0.000 0.619 571 T N 0.729 115.317 114.554 0.057 0.000 2.771 571 T HA 0.336 4.686 4.350 -0.000 0.000 0.281 571 T C -0.555 174.210 174.700 0.109 0.000 0.982 571 T CA -0.411 61.726 62.100 0.061 0.000 0.978 571 T CB 0.262 69.136 68.868 0.010 0.000 0.930 571 T HN 0.131 nan 8.240 nan 0.000 0.447 572 F N 3.300 123.256 119.950 0.009 0.000 2.420 572 F HA 0.601 5.128 4.527 -0.000 0.000 0.342 572 F C -0.117 175.712 175.800 0.048 0.000 1.113 572 F CA -0.343 57.680 58.000 0.038 0.000 1.059 572 F CB 1.076 40.118 39.000 0.070 0.000 1.128 572 F HN 0.413 nan 8.300 nan 0.000 0.475 573 T N 7.255 121.332 114.554 -0.796 0.000 2.886 573 T HA 0.461 4.811 4.350 -0.000 0.000 0.292 573 T C -0.264 174.005 174.700 -0.719 0.000 1.012 573 T CA -0.554 61.209 62.100 -0.560 0.000 0.982 573 T CB 1.470 70.178 68.868 -0.267 0.000 1.018 573 T HN 0.431 nan 8.240 nan 0.000 0.451 574 I N 3.737 124.076 120.570 -0.385 0.000 2.329 574 I HA 0.219 4.388 4.170 -0.000 0.000 0.295 574 I C 0.678 176.683 176.117 -0.188 0.000 1.109 574 I CA -0.029 61.111 61.300 -0.267 0.000 1.297 574 I CB 0.064 37.974 38.000 -0.149 0.000 1.433 574 I HN 0.363 nan 8.210 nan 0.000 0.509 575 K N 0.000 120.297 120.400 -0.171 0.000 2.780 575 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 575 K CA 0.000 56.225 56.287 -0.103 0.000 0.838 575 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 575 K HN 0.000 nan 8.250 nan 0.000 0.543