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 2pzs_1_C 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 KXXXXXXXXE 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 0.000 177.299 177.300 -0.002 0.000 1.155 5 P CA 0.000 63.103 63.100 0.004 0.000 0.800 5 P CB 0.000 31.703 31.700 0.004 0.000 0.726 6 R N 1.631 122.127 120.500 -0.006 0.000 2.346 6 R HA 0.520 4.861 4.340 0.002 0.000 0.311 6 R C -0.068 176.218 176.300 -0.023 0.000 0.983 6 R CA -0.679 55.416 56.100 -0.008 0.000 0.880 6 R CB 1.357 31.659 30.300 0.004 0.000 1.100 6 R HN 0.210 nan 8.270 nan 0.000 0.453 7 K N 3.626 124.023 120.400 -0.005 0.000 2.295 7 K HA 0.185 4.506 4.320 0.002 0.000 0.270 7 K C -0.261 176.345 176.600 0.010 0.000 1.011 7 K CA 0.305 56.581 56.287 -0.019 0.000 0.953 7 K CB 1.001 33.548 32.500 0.078 0.000 0.956 7 K HN 0.391 nan 8.250 nan 0.000 0.477 8 M N 2.481 122.019 119.600 -0.103 0.000 2.456 8 M HA 0.387 4.868 4.480 0.002 0.000 0.324 8 M C -1.258 174.992 176.300 -0.083 0.000 1.124 8 M CA -0.749 54.566 55.300 0.025 0.000 0.959 8 M CB 1.379 33.926 32.600 -0.088 0.000 1.692 8 M HN 0.411 nan 8.290 nan 0.000 0.444 9 Y N -0.367 120.084 120.300 0.251 0.000 2.512 9 Y HA 0.487 5.038 4.550 0.002 0.000 0.348 9 Y C -0.101 175.960 175.900 0.269 0.000 0.990 9 Y CA -0.837 57.431 58.100 0.279 0.000 1.033 9 Y CB 2.346 41.043 38.460 0.395 0.000 1.259 9 Y HN 0.599 nan 8.280 nan 0.000 0.461 10 S N 2.027 117.911 115.700 0.307 0.000 2.457 10 S HA 0.753 5.224 4.470 0.002 0.000 0.289 10 S C -0.807 173.819 174.600 0.044 0.000 1.163 10 S CA -0.245 58.039 58.200 0.141 0.000 1.078 10 S CB -0.246 62.968 63.200 0.023 0.000 0.987 10 S HN 0.696 nan 8.310 nan 0.000 0.482 11 C N 2.991 122.154 119.300 -0.229 0.000 2.913 11 C HA 1.058 5.519 4.460 0.002 0.000 0.322 11 C C 0.023 174.573 174.990 -0.733 0.000 1.292 11 C CA -0.597 58.094 59.018 -0.546 0.000 1.649 11 C CB 0.909 28.054 27.740 -0.992 0.000 2.139 11 C HN 1.128 nan 8.230 nan 0.000 0.475 12 A N 0.361 122.819 122.820 -0.604 0.000 2.582 12 A HA 0.766 5.087 4.320 0.002 0.000 0.297 12 A C -1.428 176.093 177.584 -0.104 0.000 1.059 12 A CA -0.372 51.513 52.037 -0.253 0.000 0.705 12 A CB 0.499 19.418 19.000 -0.134 0.000 1.279 12 A HN 0.706 nan 8.150 nan 0.000 0.404 13 F N 0.264 120.278 119.950 0.106 0.000 2.483 13 F HA 0.689 5.217 4.527 0.001 0.000 0.329 13 F C 0.565 176.222 175.800 -0.239 0.000 1.064 13 F CA -0.705 57.209 58.000 -0.142 0.000 0.986 13 F CB 1.986 40.851 39.000 -0.226 0.000 1.218 13 F HN 0.638 nan 8.300 nan 0.000 0.484 14 E N 1.038 121.068 120.200 -0.284 0.000 2.218 14 E HA 0.339 4.690 4.350 0.002 0.000 0.263 14 E C -0.916 175.236 176.600 -0.747 0.000 0.879 14 E CA -0.472 55.598 56.400 -0.550 0.000 0.762 14 E CB 1.711 30.764 29.700 -1.079 0.000 1.166 14 E HN 0.590 nan 8.360 nan 0.000 0.415 15 T N 0.008 114.421 114.554 -0.235 0.000 2.930 15 T HA 0.681 5.032 4.350 0.002 0.000 0.290 15 T C 0.106 175.017 174.700 0.351 0.000 1.052 15 T CA -0.743 61.301 62.100 -0.095 0.000 1.017 15 T CB 1.292 69.977 68.868 -0.306 0.000 1.137 15 T HN 0.371 nan 8.240 nan 0.000 0.511 16 T N -0.850 113.905 114.554 0.335 0.000 2.882 16 T HA 0.468 4.819 4.350 0.002 0.000 0.287 16 T C 0.950 175.788 174.700 0.229 0.000 1.014 16 T CA -0.114 62.148 62.100 0.271 0.000 1.049 16 T CB 0.826 69.801 68.868 0.177 0.000 1.001 16 T HN 1.044 nan 8.240 nan 0.000 0.525 17 T N -1.662 112.991 114.554 0.164 0.000 3.308 17 T HA 0.352 4.703 4.350 0.002 0.000 0.270 17 T C -0.138 174.654 174.700 0.154 0.000 0.992 17 T CA -0.816 61.382 62.100 0.163 0.000 0.931 17 T CB -0.467 68.460 68.868 0.098 0.000 1.142 17 T HN 0.600 nan 8.240 nan 0.000 0.525 18 K N 0.645 121.121 120.400 0.127 0.000 2.213 18 K HA 0.502 4.823 4.320 0.002 0.000 0.270 18 K C 0.753 177.401 176.600 0.081 0.000 1.002 18 K CA -0.654 55.690 56.287 0.094 0.000 0.868 18 K CB 2.156 34.699 32.500 0.071 0.000 1.093 18 K HN -0.112 nan 8.250 nan 0.000 0.454 19 V N 2.699 122.651 119.914 0.064 0.000 2.295 19 V HA -0.260 3.861 4.120 0.002 0.000 0.246 19 V C 1.524 177.636 176.094 0.030 0.000 1.049 19 V CA 1.952 64.277 62.300 0.043 0.000 1.024 19 V CB -0.359 31.485 31.823 0.033 0.000 0.648 19 V HN 0.779 nan 8.190 nan 0.000 0.447 20 E N 0.155 120.373 120.200 0.031 0.000 2.482 20 E HA -0.015 4.336 4.350 0.002 0.000 0.196 20 E C 0.344 176.963 176.600 0.032 0.000 1.047 20 E CA 0.582 56.997 56.400 0.025 0.000 0.869 20 E CB -0.255 29.458 29.700 0.021 0.000 0.836 20 E HN 0.607 nan 8.360 nan 0.000 0.520 21 D N -0.181 120.247 120.400 0.046 0.000 2.411 21 D HA 0.131 4.772 4.640 0.002 0.000 0.239 21 D C -1.886 174.467 176.300 0.089 0.000 1.307 21 D CA -0.684 53.351 54.000 0.058 0.000 0.930 21 D CB 0.432 41.262 40.800 0.050 0.000 1.395 21 D HN 0.130 nan 8.370 nan 0.000 0.536 22 C N 5.984 125.346 119.300 0.103 0.000 2.319 22 C HA 0.941 5.401 4.460 0.002 0.000 0.323 22 C C -0.650 174.489 174.990 0.248 0.000 1.277 22 C CA -0.273 58.849 59.018 0.174 0.000 1.517 22 C CB -0.566 27.244 27.740 0.116 0.000 2.206 22 C HN 0.752 nan 8.230 nan 0.000 0.486 23 R N 3.871 124.545 120.500 0.291 0.000 2.712 23 R HA 0.591 4.932 4.340 0.002 0.000 0.272 23 R C -1.947 174.338 176.300 -0.025 0.000 1.032 23 R CA -0.828 55.400 56.100 0.212 0.000 0.874 23 R CB 0.624 31.007 30.300 0.139 0.000 1.256 23 R HN 0.335 nan 8.270 nan 0.000 0.468 24 V N 2.559 122.319 119.914 -0.257 0.000 2.572 24 V HA 0.070 4.191 4.120 0.002 0.000 0.291 24 V C 0.731 176.764 176.094 -0.102 0.000 1.039 24 V CA 0.147 62.178 62.300 -0.448 0.000 1.055 24 V CB 0.554 31.952 31.823 -0.709 0.000 0.969 24 V HN 0.891 nan 8.190 nan 0.000 0.482 25 W N 3.398 124.626 121.300 -0.120 0.000 2.975 25 W HA 0.706 5.366 4.660 0.001 0.000 0.316 25 W C -0.060 176.475 176.519 0.028 0.000 1.131 25 W CA 0.294 57.629 57.345 -0.016 0.000 1.624 25 W CB 0.381 29.826 29.460 -0.024 0.000 1.038 25 W HN 0.604 nan 8.180 nan 0.000 0.571 26 A N 1.603 124.133 122.820 -0.484 0.000 2.517 26 A HA 0.610 4.931 4.320 0.002 0.000 0.297 26 A C -1.935 175.478 177.584 -0.286 0.000 1.050 26 A CA -0.657 51.129 52.037 -0.419 0.000 0.694 26 A CB 0.735 19.284 19.000 -0.751 0.000 1.277 26 A HN 0.356 nan 8.150 nan 0.000 0.400 27 Y N -0.031 120.161 120.300 -0.179 0.000 2.562 27 Y HA 0.906 5.457 4.550 0.002 0.000 0.343 27 Y C 0.089 175.899 175.900 -0.151 0.000 1.025 27 Y CA -1.012 57.033 58.100 -0.092 0.000 1.082 27 Y CB 1.627 40.035 38.460 -0.086 0.000 1.264 27 Y HN 1.097 nan 8.280 nan 0.000 0.478 28 G N 1.436 110.225 108.800 -0.018 0.000 2.719 28 G HA2 0.539 4.500 3.960 0.002 0.000 0.298 28 G HA3 0.539 4.500 3.960 0.002 0.000 0.298 28 G C -2.388 172.534 174.900 0.036 0.000 1.411 28 G CA -0.969 44.058 45.100 -0.122 0.000 0.991 28 G HN 1.022 nan 8.290 nan 0.000 0.509 29 Y N -0.492 119.799 120.300 -0.016 0.000 2.553 29 Y HA 0.868 5.419 4.550 0.002 0.000 0.347 29 Y C -0.754 175.208 175.900 0.102 0.000 1.019 29 Y CA -2.114 55.974 58.100 -0.020 0.000 1.032 29 Y CB 2.346 40.633 38.460 -0.288 0.000 1.284 29 Y HN 0.664 nan 8.280 nan 0.000 0.466 30 M N 4.052 123.928 119.600 0.460 0.000 2.284 30 M HA 0.332 4.813 4.480 0.002 0.000 0.281 30 M C -1.853 174.692 176.300 0.409 0.000 1.083 30 M CA -0.640 54.903 55.300 0.404 0.000 0.965 30 M CB 1.717 34.407 32.600 0.150 0.000 1.717 30 M HN 0.928 nan 8.290 nan 0.000 0.479 31 N N 4.327 123.203 118.700 0.293 0.000 2.440 31 N HA 0.099 4.840 4.740 0.002 0.000 0.265 31 N C 0.628 176.133 175.510 -0.008 0.000 1.239 31 N CA 0.437 53.355 53.050 -0.220 0.000 0.909 31 N CB 0.453 38.823 38.487 -0.195 0.000 1.066 31 N HN 0.828 nan 8.380 nan 0.000 0.474 32 I N 2.726 123.251 120.570 -0.076 0.000 2.361 32 I HA -0.212 3.959 4.170 0.002 0.000 0.251 32 I C 1.422 177.567 176.117 0.046 0.000 1.133 32 I CA 1.185 62.522 61.300 0.062 0.000 1.413 32 I CB 0.022 37.996 38.000 -0.043 0.000 1.073 32 I HN 0.611 nan 8.210 nan 0.000 0.424 33 E N -0.356 119.782 120.200 -0.103 0.000 2.479 33 E HA -0.026 4.325 4.350 0.002 0.000 0.193 33 E C -0.207 176.282 176.600 -0.184 0.000 1.049 33 E CA 0.110 56.422 56.400 -0.147 0.000 0.870 33 E CB 0.316 29.936 29.700 -0.134 0.000 0.944 33 E HN 0.197 nan 8.360 nan 0.000 0.492 34 D N -0.412 119.894 120.400 -0.157 0.000 2.474 34 D HA 0.052 4.693 4.640 0.002 0.000 0.234 34 D C -0.143 176.163 176.300 0.011 0.000 1.323 34 D CA -0.310 53.618 54.000 -0.121 0.000 0.915 34 D CB -0.248 40.526 40.800 -0.043 0.000 1.487 34 D HN 0.058 nan 8.370 nan 0.000 0.524 35 H N 0.363 119.439 119.070 0.009 0.000 2.545 35 H HA -0.022 4.535 4.556 0.002 0.000 0.282 35 H C 1.909 177.268 175.328 0.052 0.000 1.020 35 H CA 1.016 57.070 56.048 0.010 0.000 1.243 35 H CB 0.548 30.289 29.762 -0.034 0.000 1.377 35 H HN 0.304 nan 8.280 nan 0.000 0.581 36 S N 0.349 116.150 115.700 0.169 0.000 2.522 36 S HA -0.109 4.362 4.470 0.002 0.000 0.227 36 S C 0.894 175.658 174.600 0.274 0.000 0.986 36 S CA 0.009 58.325 58.200 0.193 0.000 0.929 36 S CB 0.126 63.395 63.200 0.116 0.000 0.769 36 S HN 0.450 nan 8.310 nan 0.000 0.529 37 E N 0.705 121.054 120.200 0.249 0.000 2.014 37 E HA 0.427 4.778 4.350 0.002 0.000 0.275 37 E C -1.145 175.654 176.600 0.332 0.000 0.997 37 E CA -0.910 55.637 56.400 0.246 0.000 0.804 37 E CB 0.388 30.228 29.700 0.234 0.000 1.090 37 E HN 0.631 nan 8.360 nan 0.000 0.401 38 Y N 1.620 121.936 120.300 0.027 0.000 2.624 38 Y HA 0.576 5.127 4.550 0.002 0.000 0.334 38 Y C -1.853 173.822 175.900 -0.375 0.000 1.155 38 Y CA -1.307 56.708 58.100 -0.142 0.000 1.046 38 Y CB 1.302 39.694 38.460 -0.113 0.000 1.316 38 Y HN 0.251 nan 8.280 nan 0.000 0.457 39 K N 2.797 122.610 120.400 -0.979 0.000 2.498 39 K HA 0.716 5.037 4.320 0.002 0.000 0.254 39 K C -2.173 174.022 176.600 -0.675 0.000 0.933 39 K CA -0.640 55.084 56.287 -0.938 0.000 0.806 39 K CB 2.117 34.055 32.500 -0.938 0.000 1.301 39 K HN 0.845 nan 8.250 nan 0.000 0.432 40 I N 2.424 122.684 120.570 -0.517 0.000 2.474 40 I HA 0.622 4.793 4.170 0.002 0.000 0.294 40 I C 0.218 175.958 176.117 -0.627 0.000 1.005 40 I CA -0.683 60.268 61.300 -0.582 0.000 1.113 40 I CB 2.152 39.836 38.000 -0.526 0.000 1.289 40 I HN 0.835 nan 8.210 nan 0.000 0.436 41 G N 3.002 111.120 108.800 -1.137 0.000 2.663 41 G HA2 0.250 4.211 3.960 0.002 0.000 0.299 41 G HA3 0.250 4.211 3.960 0.002 0.000 0.299 41 G C -0.931 173.687 174.900 -0.470 0.000 1.372 41 G CA -0.490 44.175 45.100 -0.726 0.000 0.781 41 G HN 0.607 nan 8.290 nan 0.000 0.491 42 N N -1.259 117.438 118.700 -0.005 0.000 2.351 42 N HA 0.255 4.996 4.740 0.002 0.000 0.254 42 N C -0.409 175.233 175.510 0.221 0.000 1.241 42 N CA -0.003 53.128 53.050 0.134 0.000 0.883 42 N CB 1.183 39.769 38.487 0.165 0.000 1.202 42 N HN 0.523 nan 8.380 nan 0.000 0.512 43 S N 0.383 116.291 115.700 0.347 0.000 2.720 43 S HA 0.288 4.759 4.470 0.002 0.000 0.278 43 S C 0.311 175.012 174.600 0.168 0.000 1.172 43 S CA -0.736 57.611 58.200 0.244 0.000 1.019 43 S CB 0.721 64.054 63.200 0.222 0.000 1.049 43 S HN 0.086 nan 8.310 nan 0.000 0.483 44 L N 4.824 126.065 121.223 0.028 0.000 2.083 44 L HA 0.092 4.433 4.340 0.002 0.000 0.209 44 L C 1.437 178.237 176.870 -0.117 0.000 1.083 44 L CA 2.335 57.104 54.840 -0.117 0.000 0.752 44 L CB -0.754 41.198 42.059 -0.178 0.000 0.899 44 L HN 0.774 nan 8.230 nan 0.000 0.433 45 D N -0.596 119.833 120.400 0.048 0.000 2.117 45 D HA -0.239 4.402 4.640 0.002 0.000 0.197 45 D C 2.026 178.329 176.300 0.005 0.000 0.987 45 D CA 1.544 55.621 54.000 0.130 0.000 0.829 45 D CB -0.215 40.761 40.800 0.293 0.000 0.961 45 D HN 0.557 nan 8.370 nan 0.000 0.460 46 E N -0.585 119.637 120.200 0.036 0.000 2.077 46 E HA -0.203 4.148 4.350 0.002 0.000 0.193 46 E C 1.822 178.348 176.600 -0.124 0.000 0.989 46 E CA 0.608 57.023 56.400 0.025 0.000 0.800 46 E CB -0.177 29.611 29.700 0.147 0.000 0.746 46 E HN 0.292 nan 8.360 nan 0.000 0.452 47 F N 0.744 120.373 119.950 -0.536 0.000 2.102 47 F HA -0.211 4.317 4.527 0.002 0.000 0.298 47 F C 2.129 177.773 175.800 -0.260 0.000 1.105 47 F CA 1.339 58.959 58.000 -0.632 0.000 1.239 47 F CB -0.104 38.410 39.000 -0.811 0.000 0.991 47 F HN 0.059 nan 8.300 nan 0.000 0.474 48 M N 0.518 119.860 119.600 -0.430 0.000 2.159 48 M HA -0.097 4.384 4.480 0.002 0.000 0.263 48 M C 2.532 178.515 176.300 -0.527 0.000 1.063 48 M CA 1.489 56.337 55.300 -0.753 0.000 1.110 48 M CB -2.017 29.596 32.600 -1.645 0.000 1.374 48 M HN 0.336 nan 8.290 nan 0.000 0.411 49 A N -0.941 121.716 122.820 -0.272 0.000 1.908 49 A HA -0.232 4.089 4.320 0.002 0.000 0.218 49 A C 2.065 179.572 177.584 -0.130 0.000 1.181 49 A CA 1.667 53.645 52.037 -0.099 0.000 0.627 49 A CB -1.291 17.720 19.000 0.018 0.000 0.818 49 A HN 0.697 nan 8.150 nan 0.000 0.445 50 W N 0.671 121.747 121.300 -0.374 0.000 2.358 50 W HA -0.155 4.506 4.660 0.002 0.000 0.303 50 W C 1.870 178.062 176.519 -0.545 0.000 1.208 50 W CA 2.090 59.172 57.345 -0.438 0.000 1.274 50 W CB -0.437 28.713 29.460 -0.518 0.000 1.138 50 W HN 0.088 nan 8.180 nan 0.000 0.515 51 V N 1.730 121.205 119.914 -0.732 0.000 2.324 51 V HA -0.358 3.763 4.120 0.002 0.000 0.250 51 V C 2.370 178.082 176.094 -0.637 0.000 1.060 51 V CA 2.202 63.967 62.300 -0.892 0.000 1.042 51 V CB -1.096 30.306 31.823 -0.700 0.000 0.650 51 V HN 0.288 nan 8.190 nan 0.000 0.450 52 L N -0.585 120.383 121.223 -0.426 0.000 2.201 52 L HA -0.151 4.189 4.340 0.002 0.000 0.212 52 L C 2.481 179.206 176.870 -0.242 0.000 1.105 52 L CA 1.539 56.233 54.840 -0.243 0.000 0.775 52 L CB -0.537 41.485 42.059 -0.062 0.000 0.913 52 L HN 0.304 nan 8.230 nan 0.000 0.440 53 K N 0.154 120.365 120.400 -0.314 0.000 2.067 53 K HA -0.076 4.245 4.320 0.002 0.000 0.203 53 K C 1.901 178.288 176.600 -0.355 0.000 1.048 53 K CA 0.732 56.861 56.287 -0.262 0.000 0.954 53 K CB -0.082 32.293 32.500 -0.208 0.000 0.737 53 K HN -0.005 nan 8.250 nan 0.000 0.444 54 V N 1.306 120.836 119.914 -0.640 0.000 2.970 54 V HA -0.113 4.008 4.120 0.002 0.000 0.260 54 V C -0.114 175.711 176.094 -0.448 0.000 1.100 54 V CA 1.192 63.079 62.300 -0.689 0.000 1.122 54 V CB -0.635 30.321 31.823 -1.445 0.000 0.721 54 V HN 0.566 nan 8.190 nan 0.000 0.483 55 Q N -0.493 119.062 119.800 -0.409 0.000 2.439 55 Q HA -0.226 4.115 4.340 0.002 0.000 0.325 55 Q C 0.046 175.898 176.000 -0.247 0.000 1.372 55 Q CA 0.380 56.017 55.803 -0.278 0.000 0.909 55 Q CB -1.637 26.999 28.738 -0.169 0.000 1.167 55 Q HN 0.812 nan 8.270 nan 0.000 0.418 56 A N -0.017 122.624 122.820 -0.297 0.000 2.470 56 A HA 0.731 5.052 4.320 0.002 0.000 0.271 56 A C -0.985 176.515 177.584 -0.141 0.000 1.269 56 A CA -0.764 51.185 52.037 -0.147 0.000 0.828 56 A CB 1.209 20.207 19.000 -0.002 0.000 1.374 56 A HN 0.156 nan 8.150 nan 0.000 0.454 57 D N 0.721 121.131 120.400 0.015 0.000 2.217 57 D HA 0.604 5.245 4.640 0.002 0.000 0.243 57 D C -0.787 175.598 176.300 0.141 0.000 1.054 57 D CA 0.222 54.257 54.000 0.058 0.000 0.838 57 D CB 1.366 42.300 40.800 0.223 0.000 1.162 57 D HN 0.400 nan 8.370 nan 0.000 0.472 58 L N 1.582 122.817 121.223 0.019 0.000 2.354 58 L HA 0.499 4.840 4.340 0.002 0.000 0.269 58 L C -1.040 175.814 176.870 -0.028 0.000 1.005 58 L CA -1.072 53.850 54.840 0.137 0.000 0.819 58 L CB 1.402 43.554 42.059 0.155 0.000 1.311 58 L HN 0.269 nan 8.230 nan 0.000 0.423 59 Y N 1.054 121.482 120.300 0.213 0.000 2.338 59 Y HA 0.501 5.052 4.550 0.002 0.000 0.333 59 Y C -0.534 175.383 175.900 0.028 0.000 0.968 59 Y CA -0.354 57.875 58.100 0.216 0.000 1.123 59 Y CB 1.733 40.318 38.460 0.209 0.000 1.165 59 Y HN 0.259 nan 8.280 nan 0.000 0.452 60 F N 1.205 121.281 119.950 0.210 0.000 2.458 60 F HA 0.333 4.861 4.527 0.002 0.000 0.330 60 F C 0.135 176.033 175.800 0.164 0.000 1.082 60 F CA -0.919 57.149 58.000 0.114 0.000 0.995 60 F CB 1.052 40.046 39.000 -0.009 0.000 1.170 60 F HN 0.452 nan 8.300 nan 0.000 0.478 61 H N 2.842 122.032 119.070 0.200 0.000 2.705 61 H HA 0.224 4.781 4.556 0.002 0.000 0.291 61 H C -0.188 175.198 175.328 0.097 0.000 1.085 61 H CA -0.183 55.935 56.048 0.116 0.000 1.357 61 H CB 0.079 29.866 29.762 0.041 0.000 1.419 61 H HN 0.547 nan 8.280 nan 0.000 0.462 62 N N 3.851 122.445 118.700 -0.176 0.000 2.643 62 N HA -0.193 4.548 4.740 0.002 0.000 0.267 62 N C 0.265 175.755 175.510 -0.034 0.000 1.158 62 N CA 0.427 53.405 53.050 -0.120 0.000 0.684 62 N CB -1.083 37.337 38.487 -0.111 0.000 0.879 62 N HN 0.599 nan 8.380 nan 0.000 0.553 63 L N 2.385 123.590 121.223 -0.030 0.000 2.083 63 L HA -0.042 4.299 4.340 0.002 0.000 0.209 63 L C 2.322 178.934 176.870 -0.430 0.000 1.083 63 L CA 2.595 57.397 54.840 -0.063 0.000 0.752 63 L CB -0.515 41.615 42.059 0.118 0.000 0.899 63 L HN 0.589 nan 8.230 nan 0.000 0.433 64 K N -1.297 118.701 120.400 -0.670 0.000 2.117 64 K HA -0.334 3.987 4.320 0.002 0.000 0.215 64 K C 2.064 178.106 176.600 -0.931 0.000 1.053 64 K CA 2.585 58.012 56.287 -1.433 0.000 0.935 64 K CB -0.524 31.552 32.500 -0.706 0.000 0.719 64 K HN 0.388 nan 8.250 nan 0.000 0.460 65 F N 0.207 119.856 119.950 -0.503 0.000 2.059 65 F HA -0.002 4.526 4.527 0.002 0.000 0.289 65 F C 2.225 177.949 175.800 -0.126 0.000 1.128 65 F CA 1.524 59.379 58.000 -0.243 0.000 1.181 65 F CB -0.766 38.178 39.000 -0.093 0.000 1.012 65 F HN 0.119 nan 8.300 nan 0.000 0.473 66 A N 0.502 123.349 122.820 0.045 0.000 1.903 66 A HA -0.198 4.123 4.320 0.002 0.000 0.219 66 A C 2.426 179.903 177.584 -0.179 0.000 1.191 66 A CA 2.098 54.061 52.037 -0.124 0.000 0.638 66 A CB -1.956 16.540 19.000 -0.841 0.000 0.823 66 A HN 0.585 nan 8.150 nan 0.000 0.451 67 G N -0.819 107.787 108.800 -0.324 0.000 2.450 67 G HA2 -0.017 3.944 3.960 0.002 0.000 0.220 67 G HA3 -0.017 3.944 3.960 0.002 0.000 0.220 67 G C 1.709 176.612 174.900 0.004 0.000 1.130 67 G CA 1.509 46.534 45.100 -0.126 0.000 0.760 67 G HN 0.887 nan 8.290 nan 0.000 0.557 68 A N 0.598 123.278 122.820 -0.233 0.000 1.883 68 A HA 0.048 4.369 4.320 0.002 0.000 0.217 68 A C 2.162 179.621 177.584 -0.208 0.000 1.186 68 A CA 1.495 53.434 52.037 -0.164 0.000 0.624 68 A CB -0.595 18.170 19.000 -0.391 0.000 0.822 68 A HN 0.322 nan 8.150 nan 0.000 0.444 69 F N -0.141 119.714 119.950 -0.159 0.000 2.134 69 F HA -0.129 4.399 4.527 0.002 0.000 0.299 69 F C 2.175 177.967 175.800 -0.013 0.000 1.097 69 F CA 1.485 59.416 58.000 -0.114 0.000 1.264 69 F CB -0.359 38.524 39.000 -0.195 0.000 1.001 69 F HN 0.125 nan 8.300 nan 0.000 0.479 70 I N -0.261 120.428 120.570 0.200 0.000 2.202 70 I HA -0.291 3.880 4.170 0.002 0.000 0.242 70 I C 2.257 178.433 176.117 0.099 0.000 1.091 70 I CA 1.388 62.781 61.300 0.155 0.000 1.368 70 I CB -0.418 37.642 38.000 0.100 0.000 1.058 70 I HN 0.080 nan 8.210 nan 0.000 0.410 71 I N 0.533 121.140 120.570 0.062 0.000 2.394 71 I HA -0.276 3.895 4.170 0.002 0.000 0.251 71 I C 2.280 178.403 176.117 0.010 0.000 1.136 71 I CA 1.110 62.395 61.300 -0.026 0.000 1.425 71 I CB -0.489 37.573 38.000 0.104 0.000 1.079 71 I HN 0.305 nan 8.210 nan 0.000 0.425 72 N N 0.008 118.728 118.700 0.033 0.000 2.069 72 N HA -0.256 4.485 4.740 0.002 0.000 0.191 72 N C 1.711 177.271 175.510 0.082 0.000 1.031 72 N CA 1.757 54.817 53.050 0.018 0.000 0.852 72 N CB -0.254 38.214 38.487 -0.031 0.000 1.018 72 N HN 0.437 nan 8.380 nan 0.000 0.423 73 W N 2.166 123.449 121.300 -0.029 0.000 2.355 73 W HA -0.045 4.616 4.660 0.001 0.000 0.309 73 W C 2.174 178.685 176.519 -0.014 0.000 1.206 73 W CA 0.896 58.235 57.345 -0.010 0.000 1.284 73 W CB -0.490 28.969 29.460 -0.002 0.000 1.145 73 W HN -0.034 nan 8.180 nan 0.000 0.502 74 L N 0.494 121.890 121.223 0.288 0.000 2.013 74 L HA -0.266 4.075 4.340 0.002 0.000 0.212 74 L C 2.385 179.299 176.870 0.073 0.000 1.073 74 L CA 1.592 56.505 54.840 0.121 0.000 0.753 74 L CB -0.889 41.024 42.059 -0.245 0.000 0.890 74 L HN -0.031 nan 8.230 nan 0.000 0.432 75 E N -0.010 120.217 120.200 0.045 0.000 2.515 75 E HA -0.118 4.233 4.350 0.002 0.000 0.201 75 E C 1.524 178.116 176.600 -0.014 0.000 1.071 75 E CA 0.635 57.084 56.400 0.081 0.000 0.880 75 E CB 0.077 29.830 29.700 0.087 0.000 0.828 75 E HN 0.497 nan 8.360 nan 0.000 0.540 76 R N 0.017 120.439 120.500 -0.130 0.000 2.508 76 R HA 0.195 4.536 4.340 0.002 0.000 0.300 76 R C 0.465 176.569 176.300 -0.327 0.000 0.970 76 R CA -0.023 55.957 56.100 -0.199 0.000 1.102 76 R CB 0.624 30.797 30.300 -0.212 0.000 1.246 76 R HN -0.040 nan 8.270 nan 0.000 0.539 77 N N -0.095 118.386 118.700 -0.364 0.000 2.547 77 N HA 0.093 4.834 4.740 0.002 0.000 0.285 77 N C 0.119 175.557 175.510 -0.119 0.000 1.600 77 N CA 0.522 53.311 53.050 -0.434 0.000 0.872 77 N CB 1.991 39.736 38.487 -1.238 0.000 1.412 77 N HN 0.300 nan 8.380 nan 0.000 0.489 78 G N 0.578 109.332 108.800 -0.077 0.000 2.175 78 G HA2 -0.257 3.704 3.960 0.002 0.000 0.244 78 G HA3 -0.257 3.704 3.960 0.002 0.000 0.244 78 G C -0.294 174.470 174.900 -0.228 0.000 0.982 78 G CA -0.235 44.778 45.100 -0.144 0.000 0.641 78 G HN 0.257 nan 8.290 nan 0.000 0.527 79 F N 1.658 121.633 119.950 0.041 0.000 2.436 79 F HA 0.638 5.165 4.527 0.002 0.000 0.340 79 F C 0.729 176.682 175.800 0.255 0.000 1.113 79 F CA -0.515 57.582 58.000 0.161 0.000 1.022 79 F CB 1.652 40.768 39.000 0.193 0.000 1.128 79 F HN 0.228 nan 8.300 nan 0.000 0.466 80 K N 1.148 121.793 120.400 0.407 0.000 2.350 80 K HA 0.452 4.773 4.320 0.002 0.000 0.241 80 K C -1.428 175.297 176.600 0.207 0.000 0.994 80 K CA -1.014 55.486 56.287 0.354 0.000 0.839 80 K CB 1.705 34.312 32.500 0.178 0.000 1.244 80 K HN 0.607 nan 8.250 nan 0.000 0.443 81 W N 1.570 122.751 121.300 -0.198 0.000 2.170 81 W HA 0.255 4.916 4.660 0.002 0.000 0.336 81 W C -0.366 175.986 176.519 -0.279 0.000 1.283 81 W CA 1.034 58.008 57.345 -0.618 0.000 1.224 81 W CB 0.956 30.131 29.460 -0.475 0.000 1.132 81 W HN 0.612 nan 8.180 nan 0.000 0.571 82 S N 3.907 118.924 115.700 -1.138 0.000 2.584 82 S HA 0.478 4.949 4.470 0.002 0.000 0.280 82 S C 0.218 174.110 174.600 -1.180 0.000 1.162 82 S CA -0.129 57.548 58.200 -0.873 0.000 0.951 82 S CB 0.855 63.834 63.200 -0.369 0.000 1.108 82 S HN 0.948 nan 8.310 nan 0.000 0.464 83 A N 3.076 125.288 122.820 -1.014 0.000 2.067 83 A HA 0.053 4.374 4.320 0.002 0.000 0.219 83 A C 0.894 178.289 177.584 -0.316 0.000 1.158 83 A CA 1.789 53.457 52.037 -0.616 0.000 0.661 83 A CB -0.475 18.398 19.000 -0.211 0.000 0.801 83 A HN 0.879 nan 8.150 nan 0.000 0.452 84 D N -2.238 118.011 120.400 -0.253 0.000 2.462 84 D HA 0.376 5.017 4.640 0.002 0.000 0.221 84 D C 0.814 177.050 176.300 -0.106 0.000 1.173 84 D CA 0.291 54.206 54.000 -0.142 0.000 0.831 84 D CB -0.554 40.184 40.800 -0.103 0.000 1.001 84 D HN 0.511 nan 8.370 nan 0.000 0.499 85 G N 0.887 109.610 108.800 -0.129 0.000 2.333 85 G HA2 -0.274 3.687 3.960 0.002 0.000 0.296 85 G HA3 -0.274 3.687 3.960 0.002 0.000 0.296 85 G C -0.153 174.787 174.900 0.067 0.000 1.059 85 G CA -0.147 44.935 45.100 -0.029 0.000 1.050 85 G HN 0.341 nan 8.290 nan 0.000 0.508 86 L N 0.374 121.603 121.223 0.010 0.000 2.456 86 L HA 0.494 4.835 4.340 0.002 0.000 0.257 86 L C -1.482 175.443 176.870 0.092 0.000 1.162 86 L CA -2.070 52.797 54.840 0.045 0.000 0.808 86 L CB 0.535 42.585 42.059 -0.014 0.000 1.136 86 L HN 0.002 nan 8.230 nan 0.000 0.466 87 P HA 0.010 nan 4.420 nan 0.000 0.266 87 P C -0.596 176.701 177.300 -0.004 0.000 1.195 87 P CA 0.169 63.310 63.100 0.069 0.000 0.768 87 P CB 0.211 31.942 31.700 0.051 0.000 0.838 88 N N -1.104 117.572 118.700 -0.040 0.000 2.721 88 N HA -0.144 4.597 4.740 0.002 0.000 0.249 88 N C 0.021 175.471 175.510 -0.099 0.000 1.072 88 N CA 1.606 54.442 53.050 -0.357 0.000 0.710 88 N CB -1.689 36.503 38.487 -0.491 0.000 0.993 88 N HN 0.658 nan 8.380 nan 0.000 0.547 89 T N -3.015 111.668 114.554 0.216 0.000 2.831 89 T HA 0.787 5.138 4.350 0.002 0.000 0.287 89 T C -0.580 174.370 174.700 0.417 0.000 1.070 89 T CA -0.872 61.401 62.100 0.289 0.000 1.010 89 T CB 2.575 71.467 68.868 0.040 0.000 1.264 89 T HN 0.261 nan 8.240 nan 0.000 0.532 90 Y N -0.398 119.952 120.300 0.084 0.000 2.544 90 Y HA 0.816 5.366 4.550 0.002 0.000 0.342 90 Y C -1.153 174.595 175.900 -0.252 0.000 1.062 90 Y CA -1.177 56.919 58.100 -0.007 0.000 1.023 90 Y CB 1.318 39.818 38.460 0.066 0.000 1.308 90 Y HN 0.862 nan 8.280 nan 0.000 0.457 91 N N 0.868 119.426 118.700 -0.236 0.000 2.362 91 N HA 0.769 5.510 4.740 0.002 0.000 0.299 91 N C -1.531 173.999 175.510 0.033 0.000 1.170 91 N CA -0.139 52.656 53.050 -0.426 0.000 0.825 91 N CB 2.298 40.587 38.487 -0.329 0.000 1.299 91 N HN 0.947 nan 8.380 nan 0.000 0.502 92 T N -0.678 114.011 114.554 0.225 0.000 2.912 92 T HA 0.520 4.871 4.350 0.002 0.000 0.299 92 T C -0.425 174.395 174.700 0.200 0.000 1.052 92 T CA -0.690 61.566 62.100 0.261 0.000 0.996 92 T CB 0.348 69.400 68.868 0.308 0.000 1.070 92 T HN 0.352 nan 8.240 nan 0.000 0.465 93 I N 3.567 124.223 120.570 0.144 0.000 2.310 93 I HA 0.393 4.564 4.170 0.002 0.000 0.287 93 I C -0.475 175.717 176.117 0.125 0.000 1.073 93 I CA -0.590 60.793 61.300 0.139 0.000 1.216 93 I CB 0.167 38.259 38.000 0.154 0.000 1.415 93 I HN 0.501 nan 8.210 nan 0.000 0.480 94 I N 4.977 125.533 120.570 -0.023 0.000 2.447 94 I HA 0.305 4.475 4.170 0.002 0.000 0.287 94 I C 0.483 176.542 176.117 -0.097 0.000 1.023 94 I CA -0.466 60.703 61.300 -0.218 0.000 1.083 94 I CB 2.000 39.595 38.000 -0.675 0.000 1.245 94 I HN 0.489 nan 8.210 nan 0.000 0.434 95 S N 5.540 121.244 115.700 0.007 0.000 2.681 95 S HA 0.360 4.831 4.470 0.002 0.000 0.270 95 S C 1.116 175.693 174.600 -0.038 0.000 1.209 95 S CA -0.494 57.727 58.200 0.033 0.000 0.988 95 S CB 1.756 65.044 63.200 0.147 0.000 1.006 95 S HN 0.755 nan 8.310 nan 0.000 0.558 96 R N -0.655 119.837 120.500 -0.015 0.000 2.105 96 R HA -0.066 4.275 4.340 0.002 0.000 0.239 96 R C 1.770 178.056 176.300 -0.023 0.000 1.135 96 R CA 1.659 57.745 56.100 -0.025 0.000 0.967 96 R CB -0.435 29.863 30.300 -0.003 0.000 0.861 96 R HN 0.666 nan 8.270 nan 0.000 0.442 97 M N -0.976 118.626 119.600 0.004 0.000 2.476 97 M HA 0.122 4.603 4.480 0.002 0.000 0.262 97 M C 0.971 177.271 176.300 0.001 0.000 1.079 97 M CA 1.268 56.576 55.300 0.013 0.000 1.104 97 M CB 0.511 33.134 32.600 0.038 0.000 1.409 97 M HN 0.442 nan 8.290 nan 0.000 0.467 98 G N -0.356 108.430 108.800 -0.025 0.000 2.130 98 G HA2 -0.160 3.801 3.960 0.002 0.000 0.216 98 G HA3 -0.160 3.801 3.960 0.002 0.000 0.216 98 G C -0.177 174.796 174.900 0.121 0.000 0.999 98 G CA -0.405 44.691 45.100 -0.006 0.000 0.686 98 G HN 0.366 nan 8.290 nan 0.000 0.515 99 Q N -0.613 119.232 119.800 0.075 0.000 2.296 99 Q HA 0.442 4.783 4.340 0.002 0.000 0.257 99 Q C -0.451 175.550 176.000 0.002 0.000 0.942 99 Q CA -0.218 55.593 55.803 0.013 0.000 0.939 99 Q CB 0.900 29.609 28.738 -0.048 0.000 1.198 99 Q HN 0.380 nan 8.270 nan 0.000 0.429 100 W N 2.592 123.713 121.300 -0.299 0.000 2.361 100 W HA 0.256 4.917 4.660 0.001 0.000 0.309 100 W C 0.244 176.589 176.519 -0.290 0.000 1.122 100 W CA -0.329 56.917 57.345 -0.165 0.000 1.208 100 W CB 0.407 29.826 29.460 -0.070 0.000 1.246 100 W HN 0.669 nan 8.180 nan 0.000 0.490 101 Y N 1.133 121.578 120.300 0.242 0.000 2.607 101 Y HA 0.364 4.915 4.550 0.002 0.000 0.276 101 Y C 0.699 176.744 175.900 0.241 0.000 1.117 101 Y CA -0.159 58.076 58.100 0.224 0.000 1.273 101 Y CB 0.509 39.067 38.460 0.163 0.000 1.282 101 Y HN 0.232 nan 8.280 nan 0.000 0.514 102 M N 0.380 120.170 119.600 0.316 0.000 2.414 102 M HA 0.490 4.971 4.480 0.002 0.000 0.287 102 M C -2.467 173.906 176.300 0.121 0.000 1.181 102 M CA -0.400 54.983 55.300 0.138 0.000 0.933 102 M CB 2.174 34.837 32.600 0.104 0.000 1.732 102 M HN -0.047 nan 8.290 nan 0.000 0.486 103 I N 3.076 123.677 120.570 0.051 0.000 2.410 103 I HA 0.336 4.506 4.170 0.002 0.000 0.286 103 I C -1.162 174.962 176.117 0.011 0.000 1.009 103 I CA -0.621 60.746 61.300 0.111 0.000 1.111 103 I CB 1.715 39.805 38.000 0.149 0.000 1.262 103 I HN 0.556 nan 8.210 nan 0.000 0.443 104 D N 8.243 128.680 120.400 0.062 0.000 2.473 104 D HA 0.377 5.018 4.640 0.002 0.000 0.226 104 D C -0.368 175.989 176.300 0.094 0.000 1.089 104 D CA -0.316 53.712 54.000 0.046 0.000 0.883 104 D CB 0.844 41.682 40.800 0.063 0.000 1.029 104 D HN 0.358 nan 8.370 nan 0.000 0.517 105 I N 3.529 124.123 120.570 0.040 0.000 2.291 105 I HA 0.138 4.309 4.170 0.002 0.000 0.292 105 I C 0.484 176.660 176.117 0.099 0.000 1.064 105 I CA -0.677 60.641 61.300 0.029 0.000 1.269 105 I CB 0.966 38.865 38.000 -0.168 0.000 1.418 105 I HN 0.258 nan 8.210 nan 0.000 0.485 106 C N 7.500 126.906 119.300 0.177 0.000 2.285 106 C HA 0.425 4.886 4.460 0.002 0.000 0.335 106 C C 1.311 176.417 174.990 0.194 0.000 1.267 106 C CA -0.389 58.703 59.018 0.123 0.000 1.762 106 C CB -0.271 27.505 27.740 0.060 0.000 2.365 106 C HN 0.890 nan 8.230 nan 0.000 0.527 107 L N 4.800 126.081 121.223 0.096 0.000 2.269 107 L HA 0.447 4.788 4.340 0.002 0.000 0.200 107 L C 1.530 178.414 176.870 0.023 0.000 1.069 107 L CA 1.104 56.003 54.840 0.099 0.000 0.804 107 L CB -0.355 41.745 42.059 0.069 0.000 0.987 107 L HN 0.885 nan 8.230 nan 0.000 0.468 108 G N -2.567 106.183 108.800 -0.082 0.000 2.500 108 G HA2 0.384 4.345 3.960 0.002 0.000 0.299 108 G HA3 0.384 4.345 3.960 0.002 0.000 0.299 108 G C -2.190 172.524 174.900 -0.309 0.000 1.242 108 G CA -0.419 44.653 45.100 -0.048 0.000 0.859 108 G HN -0.203 nan 8.290 nan 0.000 0.481 109 Y N -0.201 120.089 120.300 -0.017 0.000 2.504 109 Y HA 0.653 5.203 4.550 0.002 0.000 0.344 109 Y C -0.159 175.733 175.900 -0.013 0.000 1.023 109 Y CA -0.918 57.169 58.100 -0.023 0.000 1.020 109 Y CB 2.751 41.190 38.460 -0.034 0.000 1.282 109 Y HN 0.136 nan 8.280 nan 0.000 0.454 110 K N 2.542 123.010 120.400 0.114 0.000 2.464 110 K HA 0.492 4.813 4.320 0.002 0.000 0.252 110 K C 0.428 177.083 176.600 0.092 0.000 1.000 110 K CA 0.380 56.715 56.287 0.080 0.000 0.951 110 K CB 1.100 33.623 32.500 0.038 0.000 1.183 110 K HN 0.959 nan 8.250 nan 0.000 0.445 111 G N 3.438 112.289 108.800 0.086 0.000 2.596 111 G HA2 -0.386 3.575 3.960 0.002 0.000 0.295 111 G HA3 -0.386 3.575 3.960 0.002 0.000 0.295 111 G C 0.575 175.537 174.900 0.103 0.000 1.240 111 G CA 0.274 45.413 45.100 0.065 0.000 0.985 111 G HN 0.636 nan 8.290 nan 0.000 0.555 112 K N 0.749 121.196 120.400 0.078 0.000 2.525 112 K HA 0.071 4.392 4.320 0.002 0.000 0.192 112 K C 1.482 178.173 176.600 0.152 0.000 1.029 112 K CA 0.335 56.678 56.287 0.093 0.000 1.029 112 K CB 0.166 32.693 32.500 0.044 0.000 0.814 112 K HN 0.401 nan 8.250 nan 0.000 0.503 113 R N 2.507 123.086 120.500 0.132 0.000 2.248 113 R HA 0.066 4.407 4.340 0.002 0.000 0.328 113 R C -0.620 175.682 176.300 0.004 0.000 1.067 113 R CA -0.137 56.007 56.100 0.073 0.000 0.924 113 R CB 0.497 30.823 30.300 0.044 0.000 1.013 113 R HN -0.108 nan 8.270 nan 0.000 0.454 114 K N 5.265 125.586 120.400 -0.131 0.000 2.249 114 K HA 0.177 4.498 4.320 0.002 0.000 0.280 114 K C -0.644 175.756 176.600 -0.334 0.000 1.033 114 K CA -0.320 55.616 56.287 -0.585 0.000 0.946 114 K CB 0.669 32.756 32.500 -0.689 0.000 1.005 114 K HN 0.549 nan 8.250 nan 0.000 0.469 115 I N 5.928 126.253 120.570 -0.407 0.000 2.328 115 I HA 0.283 4.454 4.170 0.002 0.000 0.287 115 I C -0.362 175.746 176.117 -0.015 0.000 1.012 115 I CA -0.429 60.797 61.300 -0.122 0.000 1.195 115 I CB 0.605 38.528 38.000 -0.128 0.000 1.350 115 I HN 0.816 nan 8.210 nan 0.000 0.464 116 H N 1.579 120.544 119.070 -0.174 0.000 2.987 116 H HA 0.547 5.104 4.556 0.002 0.000 0.316 116 H C -1.472 173.759 175.328 -0.162 0.000 1.380 116 H CA -1.053 54.904 56.048 -0.152 0.000 1.160 116 H CB 1.307 30.984 29.762 -0.142 0.000 1.865 116 H HN 0.226 nan 8.280 nan 0.000 0.521 117 T N 2.002 116.416 114.554 -0.232 0.000 2.829 117 T HA 0.478 4.829 4.350 0.002 0.000 0.280 117 T C -0.758 173.753 174.700 -0.315 0.000 0.999 117 T CA -0.733 61.156 62.100 -0.352 0.000 0.983 117 T CB 1.594 70.245 68.868 -0.363 0.000 0.968 117 T HN 0.434 nan 8.240 nan 0.000 0.446 118 V N 4.561 124.254 119.914 -0.369 0.000 2.495 118 V HA 0.547 4.668 4.120 0.002 0.000 0.298 118 V C -0.319 175.498 176.094 -0.460 0.000 1.031 118 V CA -0.878 61.184 62.300 -0.396 0.000 0.871 118 V CB 1.586 33.137 31.823 -0.453 0.000 0.988 118 V HN 0.774 nan 8.190 nan 0.000 0.432 119 I N 4.930 125.255 120.570 -0.409 0.000 2.362 119 I HA 0.511 4.681 4.170 0.002 0.000 0.289 119 I C -0.963 174.968 176.117 -0.310 0.000 0.994 119 I CA -0.485 60.671 61.300 -0.240 0.000 1.158 119 I CB 1.142 39.149 38.000 0.012 0.000 1.315 119 I HN 0.516 nan 8.210 nan 0.000 0.451 120 Y N 2.714 122.940 120.300 -0.124 0.000 2.567 120 Y HA 0.334 4.885 4.550 0.002 0.000 0.333 120 Y C 0.073 176.021 175.900 0.079 0.000 1.106 120 Y CA -0.861 57.189 58.100 -0.084 0.000 1.157 120 Y CB 1.401 39.648 38.460 -0.354 0.000 1.277 120 Y HN 0.427 nan 8.280 nan 0.000 0.490 121 D N 0.089 120.707 120.400 0.363 0.000 2.443 121 D HA 0.125 4.766 4.640 0.002 0.000 0.221 121 D C 0.776 177.261 176.300 0.308 0.000 1.097 121 D CA -0.158 54.006 54.000 0.273 0.000 0.865 121 D CB 1.048 41.925 40.800 0.128 0.000 1.034 121 D HN 0.581 nan 8.370 nan 0.000 0.511 122 S N 3.340 119.283 115.700 0.405 0.000 2.402 122 S HA -0.263 4.208 4.470 0.002 0.000 0.233 122 S C 1.893 176.576 174.600 0.139 0.000 1.030 122 S CA 0.494 58.909 58.200 0.359 0.000 1.003 122 S CB -0.315 63.143 63.200 0.430 0.000 0.813 122 S HN 0.504 nan 8.310 nan 0.000 0.477 123 L N 1.211 122.323 121.223 -0.184 0.000 2.353 123 L HA 0.031 4.372 4.340 0.002 0.000 0.220 123 L C 1.996 178.778 176.870 -0.148 0.000 1.133 123 L CA 1.470 56.091 54.840 -0.365 0.000 0.798 123 L CB -0.402 41.301 42.059 -0.592 0.000 0.922 123 L HN 0.130 nan 8.230 nan 0.000 0.445 124 K N -0.555 119.815 120.400 -0.051 0.000 2.305 124 K HA -0.006 4.315 4.320 0.002 0.000 0.199 124 K C 1.784 178.386 176.600 0.003 0.000 1.047 124 K CA 0.727 57.005 56.287 -0.015 0.000 0.976 124 K CB 0.055 32.596 32.500 0.069 0.000 0.765 124 K HN 0.405 nan 8.250 nan 0.000 0.474 125 K N 0.137 120.551 120.400 0.023 0.000 2.308 125 K HA 0.202 4.523 4.320 0.002 0.000 0.197 125 K C 0.432 177.028 176.600 -0.008 0.000 1.049 125 K CA 0.311 56.596 56.287 -0.003 0.000 0.991 125 K CB 0.562 33.056 32.500 -0.010 0.000 0.836 125 K HN -0.020 nan 8.250 nan 0.000 0.500 126 L N 2.872 124.104 121.223 0.014 0.000 2.490 126 L HA 0.251 4.592 4.340 0.002 0.000 0.256 126 L C -2.484 174.330 176.870 -0.093 0.000 1.089 126 L CA -1.522 53.348 54.840 0.051 0.000 0.916 126 L CB 1.941 44.079 42.059 0.132 0.000 1.188 126 L HN -0.177 nan 8.230 nan 0.000 0.476 127 P HA 0.208 nan 4.420 nan 0.000 0.226 127 P C -0.925 175.829 177.300 -0.909 0.000 1.783 127 P CA 0.269 63.005 63.100 -0.607 0.000 0.980 127 P CB -0.511 30.855 31.700 -0.557 0.000 1.967 128 F N 0.086 120.096 119.950 0.101 0.000 2.668 128 F HA 0.468 4.996 4.527 0.001 0.000 0.309 128 F C -2.361 173.532 175.800 0.155 0.000 1.117 128 F CA -2.897 55.159 58.000 0.094 0.000 0.951 128 F CB 1.094 40.139 39.000 0.076 0.000 1.323 128 F HN -0.197 nan 8.300 nan 0.000 0.451 129 P HA 0.096 nan 4.420 nan 0.000 0.270 129 P C 0.800 178.148 177.300 0.079 0.000 1.223 129 P CA -0.194 63.017 63.100 0.185 0.000 0.785 129 P CB 0.730 32.488 31.700 0.097 0.000 0.923 130 V N 1.302 121.185 119.914 -0.051 0.000 2.324 130 V HA -0.277 3.844 4.120 0.002 0.000 0.250 130 V C 2.179 178.212 176.094 -0.101 0.000 1.060 130 V CA 1.846 64.032 62.300 -0.189 0.000 1.042 130 V CB -0.983 30.733 31.823 -0.179 0.000 0.650 130 V HN 0.587 nan 8.190 nan 0.000 0.450 131 K N 0.249 120.625 120.400 -0.040 0.000 2.057 131 K HA -0.175 4.146 4.320 0.002 0.000 0.207 131 K C 2.155 178.744 176.600 -0.019 0.000 1.049 131 K CA 1.302 57.576 56.287 -0.021 0.000 0.931 131 K CB -0.413 32.087 32.500 -0.001 0.000 0.714 131 K HN 0.400 nan 8.250 nan 0.000 0.440 132 K N 0.904 121.304 120.400 -0.001 0.000 2.148 132 K HA -0.041 4.280 4.320 0.002 0.000 0.204 132 K C 2.198 178.772 176.600 -0.042 0.000 1.050 132 K CA 0.724 57.004 56.287 -0.011 0.000 0.942 132 K CB -0.025 32.491 32.500 0.026 0.000 0.724 132 K HN 0.044 nan 8.250 nan 0.000 0.446 133 I N 0.731 121.269 120.570 -0.054 0.000 2.163 133 I HA -0.260 3.911 4.170 0.002 0.000 0.240 133 I C 2.474 178.560 176.117 -0.051 0.000 1.081 133 I CA 1.119 62.336 61.300 -0.138 0.000 1.353 133 I CB -0.455 37.333 38.000 -0.353 0.000 1.054 133 I HN 0.142 nan 8.210 nan 0.000 0.407 134 A N 1.000 123.772 122.820 -0.080 0.000 1.881 134 A HA -0.346 3.975 4.320 0.002 0.000 0.219 134 A C 2.414 180.016 177.584 0.031 0.000 1.215 134 A CA 2.487 54.508 52.037 -0.027 0.000 0.648 134 A CB -0.832 18.142 19.000 -0.045 0.000 0.832 134 A HN 0.374 nan 8.150 nan 0.000 0.455 135 K N -0.998 119.410 120.400 0.013 0.000 2.009 135 K HA -0.233 4.088 4.320 0.002 0.000 0.210 135 K C 1.445 178.060 176.600 0.025 0.000 1.049 135 K CA 2.016 58.310 56.287 0.011 0.000 0.929 135 K CB -0.341 32.155 32.500 -0.007 0.000 0.714 135 K HN 0.467 nan 8.250 nan 0.000 0.440 136 D N -0.384 120.043 120.400 0.046 0.000 2.183 136 D HA -0.092 4.549 4.640 0.002 0.000 0.203 136 D C 1.517 177.841 176.300 0.040 0.000 0.969 136 D CA 0.890 54.901 54.000 0.019 0.000 0.842 136 D CB -0.136 40.642 40.800 -0.037 0.000 0.957 136 D HN 0.189 nan 8.370 nan 0.000 0.484 137 F N 0.845 120.745 119.950 -0.085 0.000 2.797 137 F HA 0.154 4.682 4.527 0.001 0.000 0.302 137 F C 0.668 176.443 175.800 -0.041 0.000 1.130 137 F CA 0.085 58.053 58.000 -0.054 0.000 1.387 137 F CB -0.142 38.832 39.000 -0.043 0.000 1.107 137 F HN -0.230 nan 8.300 nan 0.000 0.577 138 K N 0.636 121.101 120.400 0.108 0.000 3.125 138 K HA -0.203 4.118 4.320 0.002 0.000 0.268 138 K C -0.660 175.972 176.600 0.052 0.000 1.078 138 K CA 0.214 56.530 56.287 0.048 0.000 0.775 138 K CB -2.411 30.097 32.500 0.014 0.000 1.253 138 K HN 0.278 nan 8.250 nan 0.000 0.486 139 L N 0.438 121.696 121.223 0.058 0.000 2.331 139 L HA 0.302 4.643 4.340 0.002 0.000 0.275 139 L C 0.873 177.738 176.870 -0.007 0.000 1.022 139 L CA -0.996 53.858 54.840 0.023 0.000 0.812 139 L CB 1.503 43.567 42.059 0.007 0.000 1.257 139 L HN -0.036 nan 8.230 nan 0.000 0.435 140 T N 1.891 116.431 114.554 -0.022 0.000 2.831 140 T HA 0.156 4.507 4.350 0.002 0.000 0.291 140 T C -0.209 174.464 174.700 -0.046 0.000 0.981 140 T CA 0.088 62.168 62.100 -0.034 0.000 1.174 140 T CB 0.714 69.556 68.868 -0.044 0.000 0.929 140 T HN 0.311 nan 8.240 nan 0.000 0.532 141 V N 6.242 126.136 119.914 -0.034 0.000 2.531 141 V HA 0.463 4.584 4.120 0.002 0.000 0.301 141 V C -0.393 175.690 176.094 -0.017 0.000 1.034 141 V CA -1.024 61.259 62.300 -0.028 0.000 0.865 141 V CB 1.449 33.262 31.823 -0.017 0.000 0.995 141 V HN 0.790 nan 8.190 nan 0.000 0.424 142 L N 6.830 128.042 121.223 -0.019 0.000 2.380 142 L HA 0.402 4.743 4.340 0.002 0.000 0.273 142 L C 0.614 177.528 176.870 0.074 0.000 1.138 142 L CA -0.106 54.716 54.840 -0.030 0.000 0.832 142 L CB 0.638 42.592 42.059 -0.175 0.000 1.124 142 L HN 0.551 nan 8.230 nan 0.000 0.454 143 K N 2.344 122.781 120.400 0.062 0.000 2.237 143 K HA 0.517 4.838 4.320 0.002 0.000 0.270 143 K C 0.423 177.146 176.600 0.204 0.000 1.015 143 K CA 0.271 56.620 56.287 0.103 0.000 0.949 143 K CB 1.032 33.568 32.500 0.059 0.000 0.976 143 K HN 0.836 nan 8.250 nan 0.000 0.472 144 G N 1.989 110.895 108.800 0.177 0.000 2.685 144 G HA2 -0.157 3.804 3.960 0.002 0.000 0.387 144 G HA3 -0.157 3.804 3.960 0.002 0.000 0.387 144 G C -1.384 173.553 174.900 0.061 0.000 1.324 144 G CA -0.813 44.387 45.100 0.167 0.000 0.878 144 G HN 0.640 nan 8.290 nan 0.000 0.527 145 D N -0.774 119.516 120.400 -0.184 0.000 2.547 145 D HA 0.533 5.174 4.640 0.002 0.000 0.231 145 D C 0.687 176.495 176.300 -0.821 0.000 1.099 145 D CA -0.567 53.121 54.000 -0.521 0.000 0.901 145 D CB 1.959 42.721 40.800 -0.064 0.000 1.478 145 D HN 0.530 nan 8.370 nan 0.000 0.471 146 I N 0.631 120.580 120.570 -1.035 0.000 2.892 146 I HA -0.119 4.052 4.170 0.002 0.000 0.287 146 I C 0.821 176.650 176.117 -0.480 0.000 1.205 146 I CA 0.301 61.210 61.300 -0.651 0.000 1.409 146 I CB 0.258 37.939 38.000 -0.532 0.000 1.367 146 I HN 0.236 nan 8.210 nan 0.000 0.597 147 D N 4.250 124.499 120.400 -0.251 0.000 2.359 147 D HA 0.016 4.657 4.640 0.002 0.000 0.250 147 D C 0.528 176.728 176.300 -0.166 0.000 1.264 147 D CA 0.250 54.171 54.000 -0.131 0.000 0.911 147 D CB 0.261 41.020 40.800 -0.069 0.000 1.056 147 D HN 0.279 nan 8.370 nan 0.000 0.499 148 Y N 1.766 122.028 120.300 -0.064 0.000 2.352 148 Y HA -0.104 4.447 4.550 0.002 0.000 0.292 148 Y C 1.948 177.690 175.900 -0.264 0.000 1.136 148 Y CA 0.934 58.950 58.100 -0.141 0.000 1.227 148 Y CB 0.155 38.472 38.460 -0.239 0.000 0.991 148 Y HN 0.611 nan 8.280 nan 0.000 0.545 149 H N -0.300 118.826 119.070 0.093 0.000 2.551 149 H HA 0.109 4.666 4.556 0.002 0.000 0.271 149 H C 0.612 175.891 175.328 -0.082 0.000 0.984 149 H CA -0.069 55.992 56.048 0.022 0.000 1.164 149 H CB 0.169 29.950 29.762 0.031 0.000 1.437 149 H HN 0.162 nan 8.280 nan 0.000 0.550 150 K N 2.565 122.913 120.400 -0.087 0.000 2.511 150 K HA -0.092 4.229 4.320 0.002 0.000 0.280 150 K C 0.181 176.600 176.600 -0.302 0.000 1.008 150 K CA -0.072 56.094 56.287 -0.200 0.000 1.050 150 K CB 0.552 32.874 32.500 -0.297 0.000 0.889 150 K HN -0.036 nan 8.250 nan 0.000 0.484 151 E N 4.204 124.277 120.200 -0.212 0.000 2.606 151 E HA -0.129 4.222 4.350 0.002 0.000 0.248 151 E C -0.943 175.426 176.600 -0.385 0.000 1.005 151 E CA 0.999 57.273 56.400 -0.211 0.000 0.946 151 E CB 0.274 29.907 29.700 -0.112 0.000 0.928 151 E HN 0.421 nan 8.360 nan 0.000 0.494 152 R N 6.094 126.330 120.500 -0.440 0.000 2.607 152 R HA 0.251 4.592 4.340 0.002 0.000 0.278 152 R C -2.205 173.959 176.300 -0.227 0.000 1.637 152 R CA -1.666 54.050 56.100 -0.640 0.000 1.325 152 R CB 1.312 30.865 30.300 -1.245 0.000 1.211 152 R HN 0.510 nan 8.270 nan 0.000 0.565 153 P HA -0.017 nan 4.420 nan 0.000 0.271 153 P C 0.288 177.642 177.300 0.091 0.000 1.233 153 P CA -0.281 62.836 63.100 0.028 0.000 0.789 153 P CB 0.744 32.473 31.700 0.048 0.000 0.951 154 V N 1.160 121.127 119.914 0.089 0.000 2.625 154 V HA 0.116 4.237 4.120 0.002 0.000 0.305 154 V C 1.810 177.980 176.094 0.126 0.000 1.055 154 V CA 2.063 64.431 62.300 0.112 0.000 1.209 154 V CB -0.849 31.028 31.823 0.089 0.000 0.877 154 V HN 1.110 nan 8.190 nan 0.000 0.489 155 G N 3.733 112.625 108.800 0.154 0.000 2.141 155 G HA2 -0.315 3.646 3.960 0.002 0.000 0.242 155 G HA3 -0.315 3.646 3.960 0.002 0.000 0.242 155 G C 0.019 175.005 174.900 0.144 0.000 0.982 155 G CA 0.210 45.391 45.100 0.134 0.000 0.662 155 G HN 1.219 nan 8.290 nan 0.000 0.527 156 Y N 1.109 121.439 120.300 0.051 0.000 2.702 156 Y HA 0.433 4.984 4.550 0.002 0.000 0.336 156 Y C 0.707 176.641 175.900 0.055 0.000 1.235 156 Y CA 0.390 58.502 58.100 0.020 0.000 1.492 156 Y CB 0.534 38.968 38.460 -0.043 0.000 1.308 156 Y HN 0.129 nan 8.280 nan 0.000 0.589 157 K N 6.676 126.686 120.400 -0.651 0.000 2.276 157 K HA 0.347 4.668 4.320 0.002 0.000 0.285 157 K C -0.857 175.311 176.600 -0.721 0.000 1.062 157 K CA -0.146 55.848 56.287 -0.489 0.000 0.918 157 K CB 0.193 32.492 32.500 -0.334 0.000 1.055 157 K HN 0.690 nan 8.250 nan 0.000 0.477 158 I N 3.787 124.242 120.570 -0.191 0.000 2.683 158 I HA -0.056 4.115 4.170 0.002 0.000 0.286 158 I C 1.019 177.138 176.117 0.004 0.000 1.175 158 I CA 0.155 61.501 61.300 0.077 0.000 1.429 158 I CB 0.554 38.687 38.000 0.222 0.000 1.371 158 I HN 0.708 nan 8.210 nan 0.000 0.569 159 T N 3.308 117.908 114.554 0.077 0.000 2.847 159 T HA 0.286 4.637 4.350 0.002 0.000 0.279 159 T C -1.832 172.922 174.700 0.090 0.000 0.984 159 T CA -1.711 60.415 62.100 0.042 0.000 0.988 159 T CB 1.367 70.273 68.868 0.063 0.000 1.040 159 T HN 0.315 nan 8.240 nan 0.000 0.528 160 P HA -0.021 nan 4.420 nan 0.000 0.217 160 P C 1.167 178.518 177.300 0.086 0.000 1.150 160 P CA 0.961 64.069 63.100 0.013 0.000 0.832 160 P CB 0.057 31.730 31.700 -0.044 0.000 0.787 161 E N -0.160 120.091 120.200 0.085 0.000 2.072 161 E HA -0.162 4.189 4.350 0.002 0.000 0.191 161 E C 1.941 178.661 176.600 0.200 0.000 0.985 161 E CA 1.130 57.586 56.400 0.093 0.000 0.801 161 E CB -0.610 29.156 29.700 0.111 0.000 0.750 161 E HN 0.402 nan 8.360 nan 0.000 0.452 162 E N -0.483 119.877 120.200 0.267 0.000 2.106 162 E HA -0.178 4.173 4.350 0.002 0.000 0.192 162 E C 1.713 178.469 176.600 0.259 0.000 0.984 162 E CA 0.722 57.325 56.400 0.338 0.000 0.806 162 E CB -0.188 29.754 29.700 0.404 0.000 0.750 162 E HN 0.300 nan 8.360 nan 0.000 0.458 163 Y N 1.424 121.777 120.300 0.089 0.000 2.128 163 Y HA -0.318 4.233 4.550 0.002 0.000 0.284 163 Y C 2.326 178.216 175.900 -0.016 0.000 1.154 163 Y CA 1.660 59.772 58.100 0.021 0.000 1.149 163 Y CB -0.310 38.152 38.460 0.003 0.000 0.976 163 Y HN 0.031 nan 8.280 nan 0.000 0.505 164 A N -0.472 122.449 122.820 0.169 0.000 1.892 164 A HA -0.278 4.043 4.320 0.002 0.000 0.218 164 A C 2.071 179.580 177.584 -0.126 0.000 1.188 164 A CA 2.081 54.101 52.037 -0.029 0.000 0.631 164 A CB -1.554 17.353 19.000 -0.155 0.000 0.822 164 A HN 0.701 nan 8.150 nan 0.000 0.447 165 Y N -0.500 119.782 120.300 -0.030 0.000 2.163 165 Y HA -0.154 4.397 4.550 0.002 0.000 0.288 165 Y C 2.309 178.137 175.900 -0.120 0.000 1.136 165 Y CA 1.442 59.504 58.100 -0.064 0.000 1.147 165 Y CB -0.258 38.175 38.460 -0.045 0.000 0.987 165 Y HN 0.231 nan 8.280 nan 0.000 0.509 166 I N 0.110 120.683 120.570 0.004 0.000 2.179 166 I HA -0.334 3.837 4.170 0.002 0.000 0.242 166 I C 2.492 178.487 176.117 -0.203 0.000 1.088 166 I CA 1.543 62.761 61.300 -0.137 0.000 1.357 166 I CB -0.402 37.459 38.000 -0.231 0.000 1.051 166 I HN 0.090 nan 8.210 nan 0.000 0.409 167 K N 0.990 121.218 120.400 -0.287 0.000 2.063 167 K HA -0.258 4.063 4.320 0.002 0.000 0.208 167 K C 2.005 178.449 176.600 -0.260 0.000 1.048 167 K CA 1.845 57.924 56.287 -0.347 0.000 0.928 167 K CB -0.291 31.948 32.500 -0.435 0.000 0.713 167 K HN 0.394 nan 8.250 nan 0.000 0.442 168 N N 0.341 118.929 118.700 -0.186 0.000 2.043 168 N HA -0.188 4.553 4.740 0.002 0.000 0.193 168 N C 1.273 176.702 175.510 -0.136 0.000 1.037 168 N CA 1.570 54.531 53.050 -0.148 0.000 0.851 168 N CB -0.039 38.388 38.487 -0.101 0.000 1.027 168 N HN 0.165 nan 8.380 nan 0.000 0.422 169 D N 1.080 121.419 120.400 -0.102 0.000 2.116 169 D HA -0.174 4.467 4.640 0.002 0.000 0.193 169 D C 2.019 178.228 176.300 -0.151 0.000 0.998 169 D CA 1.356 55.293 54.000 -0.106 0.000 0.836 169 D CB -0.323 40.435 40.800 -0.071 0.000 0.951 169 D HN 0.611 nan 8.370 nan 0.000 0.449 170 I N -1.174 119.296 120.570 -0.166 0.000 2.500 170 I HA -0.121 4.050 4.170 0.002 0.000 0.252 170 I C 2.315 178.312 176.117 -0.200 0.000 1.142 170 I CA 1.005 62.204 61.300 -0.167 0.000 1.451 170 I CB -0.393 37.517 38.000 -0.149 0.000 1.093 170 I HN -0.098 nan 8.210 nan 0.000 0.430 171 Q N 1.659 121.314 119.800 -0.241 0.000 2.172 171 Q HA -0.072 4.269 4.340 0.002 0.000 0.200 171 Q C 2.282 178.106 176.000 -0.293 0.000 0.964 171 Q CA 1.423 57.038 55.803 -0.313 0.000 0.855 171 Q CB -0.040 28.519 28.738 -0.298 0.000 0.918 171 Q HN 0.639 nan 8.270 nan 0.000 0.444 172 I N 0.479 120.915 120.570 -0.223 0.000 2.163 172 I HA -0.286 3.885 4.170 0.002 0.000 0.243 172 I C 1.868 177.842 176.117 -0.239 0.000 1.085 172 I CA 0.786 61.963 61.300 -0.206 0.000 1.347 172 I CB -0.207 37.684 38.000 -0.182 0.000 1.044 172 I HN 0.328 nan 8.210 nan 0.000 0.408 173 I N 0.788 121.214 120.570 -0.239 0.000 2.353 173 I HA -0.171 4.000 4.170 0.002 0.000 0.248 173 I C 2.812 178.828 176.117 -0.168 0.000 1.119 173 I CA 1.339 62.507 61.300 -0.220 0.000 1.417 173 I CB -1.483 36.409 38.000 -0.181 0.000 1.078 173 I HN 0.155 nan 8.210 nan 0.000 0.421 174 A N 0.602 123.303 122.820 -0.198 0.000 1.933 174 A HA -0.192 4.129 4.320 0.002 0.000 0.218 174 A C 2.258 179.763 177.584 -0.130 0.000 1.175 174 A CA 1.427 53.353 52.037 -0.185 0.000 0.628 174 A CB -0.493 18.293 19.000 -0.357 0.000 0.814 174 A HN 0.445 nan 8.150 nan 0.000 0.444 175 E N -0.372 119.689 120.200 -0.231 0.000 2.072 175 E HA -0.048 4.303 4.350 0.002 0.000 0.190 175 E C 2.369 179.004 176.600 0.058 0.000 0.982 175 E CA 0.827 57.219 56.400 -0.013 0.000 0.803 175 E CB -0.249 29.425 29.700 -0.043 0.000 0.755 175 E HN 0.606 nan 8.360 nan 0.000 0.453 176 A N 1.227 124.015 122.820 -0.053 0.000 1.858 176 A HA -0.152 4.169 4.320 0.002 0.000 0.216 176 A C 2.189 179.791 177.584 0.029 0.000 1.190 176 A CA 1.036 53.022 52.037 -0.085 0.000 0.617 176 A CB -0.714 17.980 19.000 -0.511 0.000 0.827 176 A HN 0.134 nan 8.150 nan 0.000 0.443 177 L N -0.989 120.231 121.223 -0.006 0.000 2.131 177 L HA -0.170 4.171 4.340 0.002 0.000 0.210 177 L C 2.531 179.548 176.870 0.245 0.000 1.092 177 L CA 1.026 55.912 54.840 0.076 0.000 0.759 177 L CB -0.399 41.671 42.059 0.019 0.000 0.903 177 L HN 0.482 nan 8.230 nan 0.000 0.435 178 L N -0.098 121.245 121.223 0.200 0.000 2.056 178 L HA -0.147 4.194 4.340 0.002 0.000 0.207 178 L C 2.240 179.232 176.870 0.203 0.000 1.078 178 L CA 1.679 56.647 54.840 0.213 0.000 0.749 178 L CB -0.255 41.913 42.059 0.182 0.000 0.901 178 L HN 0.077 nan 8.230 nan 0.000 0.433 179 I N -0.794 119.886 120.570 0.185 0.000 2.252 179 I HA -0.300 3.871 4.170 0.002 0.000 0.245 179 I C 2.598 178.811 176.117 0.161 0.000 1.102 179 I CA 1.416 62.818 61.300 0.169 0.000 1.385 179 I CB -0.416 37.703 38.000 0.197 0.000 1.064 179 I HN 0.423 nan 8.210 nan 0.000 0.414 180 Q N 0.707 120.603 119.800 0.159 0.000 2.002 180 Q HA -0.243 4.098 4.340 0.002 0.000 0.204 180 Q C 2.307 178.315 176.000 0.013 0.000 0.988 180 Q CA 2.162 58.002 55.803 0.062 0.000 0.843 180 Q CB -0.184 28.539 28.738 -0.024 0.000 0.908 180 Q HN 0.396 nan 8.270 nan 0.000 0.420 181 F N 0.626 120.598 119.950 0.037 0.000 2.126 181 F HA -0.186 4.342 4.527 0.002 0.000 0.299 181 F C 2.299 178.126 175.800 0.045 0.000 1.096 181 F CA 1.413 59.429 58.000 0.027 0.000 1.255 181 F CB 0.033 39.032 39.000 -0.001 0.000 0.997 181 F HN 0.036 nan 8.300 nan 0.000 0.479 182 K N -0.506 120.027 120.400 0.222 0.000 2.209 182 K HA -0.220 4.101 4.320 0.002 0.000 0.204 182 K C 1.881 178.558 176.600 0.127 0.000 1.048 182 K CA 1.041 57.416 56.287 0.147 0.000 0.940 182 K CB -0.212 32.357 32.500 0.114 0.000 0.729 182 K HN 0.112 nan 8.250 nan 0.000 0.451 183 Q N -0.395 119.483 119.800 0.129 0.000 2.436 183 Q HA -0.030 4.311 4.340 0.002 0.000 0.209 183 Q C 0.820 176.911 176.000 0.151 0.000 0.965 183 Q CA 1.137 57.027 55.803 0.145 0.000 0.910 183 Q CB 0.324 29.160 28.738 0.164 0.000 0.980 183 Q HN 0.475 nan 8.270 nan 0.000 0.491 184 G N -1.028 107.845 108.800 0.121 0.000 2.159 184 G HA2 -0.205 3.756 3.960 0.002 0.000 0.227 184 G HA3 -0.205 3.756 3.960 0.002 0.000 0.227 184 G C -0.550 174.386 174.900 0.060 0.000 0.986 184 G CA 0.093 45.261 45.100 0.113 0.000 0.651 184 G HN 0.174 nan 8.290 nan 0.000 0.523 185 L N 2.680 123.889 121.223 -0.022 0.000 2.422 185 L HA 0.434 4.775 4.340 0.002 0.000 0.256 185 L C 0.740 177.364 176.870 -0.410 0.000 1.202 185 L CA 0.151 54.907 54.840 -0.140 0.000 1.119 185 L CB 0.772 42.752 42.059 -0.132 0.000 1.383 185 L HN 0.370 nan 8.230 nan 0.000 0.411 186 D N -0.990 119.257 120.400 -0.255 0.000 2.440 186 D HA 0.082 4.723 4.640 0.002 0.000 0.216 186 D C 0.705 176.961 176.300 -0.074 0.000 1.150 186 D CA -0.259 53.593 54.000 -0.246 0.000 0.832 186 D CB 0.390 41.325 40.800 0.225 0.000 0.992 186 D HN 0.048 nan 8.370 nan 0.000 0.502 187 R N -0.127 120.300 120.500 -0.122 0.000 2.531 187 R HA 0.342 4.683 4.340 0.002 0.000 0.260 187 R C 1.191 177.448 176.300 -0.072 0.000 1.144 187 R CA -0.623 55.444 56.100 -0.056 0.000 1.171 187 R CB 0.353 30.628 30.300 -0.043 0.000 1.199 187 R HN 0.103 nan 8.270 nan 0.000 0.594 188 M N 0.343 119.920 119.600 -0.039 0.000 2.254 188 M HA -0.083 4.398 4.480 0.002 0.000 0.265 188 M C 0.273 176.607 176.300 0.057 0.000 1.066 188 M CA 1.357 56.646 55.300 -0.019 0.000 1.123 188 M CB 0.295 32.920 32.600 0.041 0.000 1.388 188 M HN 0.735 nan 8.290 nan 0.000 0.425 189 T N -4.391 110.183 114.554 0.032 0.000 2.896 189 T HA 0.659 5.010 4.350 0.002 0.000 0.297 189 T C 0.682 175.371 174.700 -0.018 0.000 1.108 189 T CA -0.462 61.664 62.100 0.044 0.000 1.004 189 T CB 1.461 70.392 68.868 0.105 0.000 1.159 189 T HN 0.103 nan 8.240 nan 0.000 0.499 190 A N 1.657 124.460 122.820 -0.029 0.000 1.903 190 A HA 0.049 4.370 4.320 0.002 0.000 0.219 190 A C 2.401 179.955 177.584 -0.050 0.000 1.191 190 A CA 2.684 54.691 52.037 -0.050 0.000 0.638 190 A CB -1.804 17.161 19.000 -0.058 0.000 0.823 190 A HN 1.383 nan 8.150 nan 0.000 0.451 191 G N -1.457 107.314 108.800 -0.048 0.000 2.442 191 G HA2 -0.162 3.799 3.960 0.002 0.000 0.219 191 G HA3 -0.162 3.799 3.960 0.002 0.000 0.219 191 G C 1.865 176.719 174.900 -0.076 0.000 1.141 191 G CA 1.371 46.428 45.100 -0.071 0.000 0.763 191 G HN 0.501 nan 8.290 nan 0.000 0.554 192 S N 0.247 115.912 115.700 -0.058 0.000 2.368 192 S HA -0.076 4.395 4.470 0.002 0.000 0.224 192 S C 2.078 176.652 174.600 -0.043 0.000 1.029 192 S CA 1.184 59.349 58.200 -0.059 0.000 0.988 192 S CB -0.244 62.929 63.200 -0.045 0.000 0.838 192 S HN 0.380 nan 8.310 nan 0.000 0.462 193 D N 0.973 121.351 120.400 -0.037 0.000 2.123 193 D HA -0.060 4.581 4.640 0.002 0.000 0.196 193 D C 2.149 178.474 176.300 0.042 0.000 0.992 193 D CA 0.999 54.990 54.000 -0.014 0.000 0.833 193 D CB -0.347 40.419 40.800 -0.057 0.000 0.954 193 D HN 0.265 nan 8.370 nan 0.000 0.455 194 S N 0.577 116.290 115.700 0.022 0.000 2.343 194 S HA -0.135 4.336 4.470 0.002 0.000 0.219 194 S C 1.873 176.493 174.600 0.034 0.000 1.033 194 S CA 0.445 58.701 58.200 0.093 0.000 1.014 194 S CB -0.332 62.886 63.200 0.031 0.000 0.915 194 S HN 0.156 nan 8.310 nan 0.000 0.435 195 L N 2.170 123.352 121.223 -0.069 0.000 2.042 195 L HA -0.045 4.296 4.340 0.002 0.000 0.210 195 L C 2.092 178.938 176.870 -0.040 0.000 1.076 195 L CA 1.920 56.693 54.840 -0.111 0.000 0.749 195 L CB -0.652 41.282 42.059 -0.209 0.000 0.893 195 L HN 0.153 nan 8.230 nan 0.000 0.432 196 K N -0.967 119.419 120.400 -0.023 0.000 2.057 196 K HA -0.093 4.228 4.320 0.002 0.000 0.206 196 K C 1.977 178.633 176.600 0.093 0.000 1.050 196 K CA 1.135 57.414 56.287 -0.013 0.000 0.935 196 K CB -0.487 32.010 32.500 -0.004 0.000 0.715 196 K HN 0.516 nan 8.250 nan 0.000 0.439 197 G N 0.987 109.926 108.800 0.232 0.000 2.421 197 G HA2 -0.296 3.665 3.960 0.002 0.000 0.216 197 G HA3 -0.296 3.665 3.960 0.002 0.000 0.216 197 G C 1.328 176.523 174.900 0.492 0.000 1.171 197 G CA 0.721 46.074 45.100 0.422 0.000 0.775 197 G HN 0.377 nan 8.290 nan 0.000 0.543 198 F N 1.640 121.742 119.950 0.254 0.000 2.065 198 F HA -0.096 4.432 4.527 0.002 0.000 0.298 198 F C 2.570 178.429 175.800 0.098 0.000 1.112 198 F CA 2.264 60.302 58.000 0.064 0.000 1.212 198 F CB -0.329 38.462 39.000 -0.348 0.000 0.975 198 F HN 0.131 nan 8.300 nan 0.000 0.476 199 K N -0.028 120.295 120.400 -0.129 0.000 2.063 199 K HA -0.216 4.105 4.320 0.002 0.000 0.208 199 K C 1.749 178.253 176.600 -0.159 0.000 1.048 199 K CA 1.946 58.058 56.287 -0.291 0.000 0.928 199 K CB -0.323 31.938 32.500 -0.399 0.000 0.713 199 K HN 0.258 nan 8.250 nan 0.000 0.442 200 D N 0.473 120.847 120.400 -0.043 0.000 2.144 200 D HA -0.136 4.505 4.640 0.002 0.000 0.199 200 D C 1.797 178.099 176.300 0.003 0.000 0.984 200 D CA 1.017 55.018 54.000 0.002 0.000 0.834 200 D CB -0.037 40.800 40.800 0.063 0.000 0.955 200 D HN 0.292 nan 8.370 nan 0.000 0.465 201 I N 0.772 121.359 120.570 0.029 0.000 2.286 201 I HA -0.145 4.026 4.170 0.002 0.000 0.245 201 I C 2.294 178.380 176.117 -0.052 0.000 1.104 201 I CA 0.718 62.042 61.300 0.040 0.000 1.397 201 I CB -0.132 37.978 38.000 0.182 0.000 1.072 201 I HN 0.019 nan 8.210 nan 0.000 0.417 202 I N -2.918 117.545 120.570 -0.178 0.000 3.419 202 I HA 0.185 4.356 4.170 0.002 0.000 0.286 202 I C 0.055 176.104 176.117 -0.115 0.000 1.268 202 I CA 0.232 61.418 61.300 -0.190 0.000 1.414 202 I CB -0.053 37.743 38.000 -0.340 0.000 1.074 202 I HN 0.061 nan 8.210 nan 0.000 0.457 203 T N 0.525 115.026 114.554 -0.089 0.000 0.541 203 T HA -0.160 4.191 4.350 0.002 0.000 0.774 203 T C 0.670 175.362 174.700 -0.013 0.000 0.992 203 T CA 0.464 62.537 62.100 -0.046 0.000 4.077 203 T CB -0.557 68.288 68.868 -0.037 0.000 2.303 203 T HN 0.454 nan 8.240 nan 0.000 0.398 204 T N 2.404 116.952 114.554 -0.009 0.000 2.777 204 T HA -0.088 4.263 4.350 0.002 0.000 0.266 204 T C 2.104 176.858 174.700 0.090 0.000 1.040 204 T CA 1.810 63.926 62.100 0.027 0.000 1.141 204 T CB -0.153 68.709 68.868 -0.009 0.000 0.868 204 T HN 0.616 nan 8.240 nan 0.000 0.444 205 K N 1.089 121.514 120.400 0.042 0.000 2.020 205 K HA -0.220 4.101 4.320 0.002 0.000 0.212 205 K C 2.347 178.964 176.600 0.029 0.000 1.050 205 K CA 1.818 58.125 56.287 0.033 0.000 0.929 205 K CB -0.167 32.337 32.500 0.006 0.000 0.714 205 K HN 0.168 nan 8.250 nan 0.000 0.443 206 K N -0.269 120.133 120.400 0.002 0.000 2.063 206 K HA -0.189 4.132 4.320 0.002 0.000 0.208 206 K C 2.042 178.614 176.600 -0.046 0.000 1.048 206 K CA 1.655 57.910 56.287 -0.053 0.000 0.928 206 K CB -0.321 32.125 32.500 -0.089 0.000 0.713 206 K HN 0.173 nan 8.250 nan 0.000 0.442 207 F N 1.705 121.605 119.950 -0.083 0.000 2.091 207 F HA -0.236 4.292 4.527 0.002 0.000 0.299 207 F C 1.737 177.572 175.800 0.059 0.000 1.103 207 F CA 1.836 59.857 58.000 0.034 0.000 1.228 207 F CB 0.063 39.109 39.000 0.076 0.000 0.984 207 F HN -0.039 nan 8.300 nan 0.000 0.477 208 K N -0.420 120.110 120.400 0.218 0.000 2.217 208 K HA -0.141 4.180 4.320 0.002 0.000 0.202 208 K C 1.905 178.508 176.600 0.005 0.000 1.051 208 K CA 1.121 57.490 56.287 0.137 0.000 0.952 208 K CB -0.073 32.516 32.500 0.149 0.000 0.736 208 K HN 0.089 nan 8.250 nan 0.000 0.453 209 K N 0.260 120.628 120.400 -0.053 0.000 2.103 209 K HA -0.021 4.300 4.320 0.002 0.000 0.204 209 K C 1.778 178.276 176.600 -0.169 0.000 1.052 209 K CA 0.737 56.973 56.287 -0.086 0.000 0.945 209 K CB 0.123 32.570 32.500 -0.088 0.000 0.722 209 K HN -0.107 nan 8.250 nan 0.000 0.443 210 V N -0.452 119.240 119.914 -0.369 0.000 2.825 210 V HA 0.102 4.223 4.120 0.002 0.000 0.246 210 V C -0.053 175.463 176.094 -0.963 0.000 1.068 210 V CA 0.708 62.626 62.300 -0.636 0.000 1.088 210 V CB 0.007 31.253 31.823 -0.960 0.000 0.733 210 V HN 0.091 nan 8.190 nan 0.000 0.468 211 F N 2.332 121.967 119.950 -0.525 0.000 2.449 211 F HA 0.422 4.950 4.527 0.002 0.000 0.329 211 F C -2.297 173.368 175.800 -0.225 0.000 1.245 211 F CA -2.344 55.204 58.000 -0.754 0.000 1.193 211 F CB 0.588 39.015 39.000 -0.956 0.000 1.425 211 F HN 0.070 nan 8.300 nan 0.000 0.544 212 P HA 0.064 nan 4.420 nan 0.000 0.275 212 P C -0.144 177.319 177.300 0.272 0.000 1.228 212 P CA -0.225 62.978 63.100 0.172 0.000 0.786 212 P CB 0.954 32.737 31.700 0.139 0.000 0.927 213 T N 3.707 118.380 114.554 0.198 0.000 2.775 213 T HA 0.176 4.527 4.350 0.002 0.000 0.281 213 T C 0.721 175.503 174.700 0.137 0.000 0.908 213 T CA -0.001 62.204 62.100 0.174 0.000 1.123 213 T CB -0.792 68.154 68.868 0.130 0.000 0.879 213 T HN 0.177 nan 8.240 nan 0.000 0.547 214 L N 2.855 124.160 121.223 0.137 0.000 2.464 214 L HA 0.260 4.601 4.340 0.002 0.000 0.264 214 L C 1.403 178.301 176.870 0.046 0.000 1.199 214 L CA -0.727 54.163 54.840 0.084 0.000 0.818 214 L CB 0.257 42.351 42.059 0.059 0.000 1.102 214 L HN 0.648 nan 8.230 nan 0.000 0.473 215 S N 1.311 117.026 115.700 0.026 0.000 2.589 215 S HA 0.154 4.625 4.470 0.002 0.000 0.265 215 S C 1.080 175.671 174.600 -0.016 0.000 1.342 215 S CA -0.589 57.615 58.200 0.007 0.000 1.005 215 S CB 0.597 63.798 63.200 0.002 0.000 0.909 215 S HN 0.554 nan 8.310 nan 0.000 0.555 216 L N 1.664 122.872 121.223 -0.024 0.000 2.093 216 L HA 0.047 4.388 4.340 0.002 0.000 0.208 216 L C 2.904 179.727 176.870 -0.078 0.000 1.085 216 L CA 1.352 56.163 54.840 -0.047 0.000 0.755 216 L CB -1.430 40.606 42.059 -0.037 0.000 0.904 216 L HN 0.986 nan 8.230 nan 0.000 0.435 217 G N 0.427 109.189 108.800 -0.063 0.000 2.459 217 G HA2 -0.248 3.713 3.960 0.002 0.000 0.217 217 G HA3 -0.248 3.713 3.960 0.002 0.000 0.217 217 G C 1.520 176.353 174.900 -0.112 0.000 1.183 217 G CA 0.718 45.772 45.100 -0.078 0.000 0.776 217 G HN 0.129 nan 8.290 nan 0.000 0.552 218 L N 0.952 122.127 121.223 -0.080 0.000 2.027 218 L HA -0.016 4.325 4.340 0.002 0.000 0.206 218 L C 2.493 179.289 176.870 -0.124 0.000 1.074 218 L CA 1.885 56.677 54.840 -0.080 0.000 0.745 218 L CB -0.542 41.501 42.059 -0.026 0.000 0.898 218 L HN 0.289 nan 8.230 nan 0.000 0.433 219 D N -0.118 120.215 120.400 -0.112 0.000 2.149 219 D HA -0.265 4.376 4.640 0.002 0.000 0.198 219 D C 2.123 178.280 176.300 -0.237 0.000 0.990 219 D CA 1.128 55.044 54.000 -0.140 0.000 0.839 219 D CB 0.326 41.069 40.800 -0.096 0.000 0.948 219 D HN 0.136 nan 8.370 nan 0.000 0.460 220 K N 1.177 121.406 120.400 -0.285 0.000 2.097 220 K HA -0.134 4.187 4.320 0.002 0.000 0.205 220 K C 2.034 178.109 176.600 -0.875 0.000 1.050 220 K CA 1.249 57.256 56.287 -0.466 0.000 0.938 220 K CB -0.127 32.159 32.500 -0.356 0.000 0.718 220 K HN 0.152 nan 8.250 nan 0.000 0.442 221 E N -0.528 119.270 120.200 -0.670 0.000 2.016 221 E HA -0.117 4.234 4.350 0.002 0.000 0.190 221 E C 1.811 178.031 176.600 -0.633 0.000 0.985 221 E CA 1.262 57.175 56.400 -0.811 0.000 0.802 221 E CB 0.012 29.412 29.700 -0.501 0.000 0.762 221 E HN 0.076 nan 8.360 nan 0.000 0.448 222 V N 1.641 121.378 119.914 -0.296 0.000 2.277 222 V HA -0.366 3.755 4.120 0.002 0.000 0.253 222 V C 2.594 178.611 176.094 -0.128 0.000 1.067 222 V CA 2.464 64.707 62.300 -0.095 0.000 1.047 222 V CB -0.726 31.079 31.823 -0.030 0.000 0.649 222 V HN 0.342 nan 8.190 nan 0.000 0.447 223 R N -0.918 119.437 120.500 -0.243 0.000 2.139 223 R HA -0.218 4.123 4.340 0.002 0.000 0.243 223 R C 2.258 178.532 176.300 -0.043 0.000 1.145 223 R CA 1.963 57.973 56.100 -0.150 0.000 0.976 223 R CB -0.524 29.652 30.300 -0.207 0.000 0.866 223 R HN 0.655 nan 8.270 nan 0.000 0.449 224 Y N -0.541 119.672 120.300 -0.144 0.000 2.365 224 Y HA -0.183 4.368 4.550 0.002 0.000 0.287 224 Y C 1.985 177.927 175.900 0.069 0.000 1.162 224 Y CA 0.272 58.299 58.100 -0.122 0.000 1.260 224 Y CB 0.021 38.181 38.460 -0.499 0.000 0.976 224 Y HN 0.254 nan 8.280 nan 0.000 0.548 225 A N -1.365 121.597 122.820 0.236 0.000 2.411 225 A HA 0.045 4.366 4.320 0.002 0.000 0.251 225 A C -0.609 177.080 177.584 0.176 0.000 1.317 225 A CA -0.092 52.073 52.037 0.212 0.000 0.904 225 A CB -0.712 18.406 19.000 0.197 0.000 0.993 225 A HN 0.359 nan 8.150 nan 0.000 0.504 226 Y N 1.450 121.772 120.300 0.037 0.000 2.369 226 Y HA 0.571 5.122 4.550 0.002 0.000 0.337 226 Y C 0.022 175.953 175.900 0.053 0.000 0.961 226 Y CA -1.486 56.630 58.100 0.026 0.000 1.186 226 Y CB 0.334 38.805 38.460 0.019 0.000 1.139 226 Y HN 0.275 nan 8.280 nan 0.000 0.494 227 R N 3.261 123.641 120.500 -0.201 0.000 2.807 227 R HA 0.636 4.976 4.340 0.002 0.000 0.276 227 R C 0.266 176.421 176.300 -0.242 0.000 0.979 227 R CA -0.886 55.099 56.100 -0.192 0.000 0.928 227 R CB 1.674 31.954 30.300 -0.033 0.000 1.191 227 R HN 0.822 nan 8.270 nan 0.000 0.471 228 G N 0.198 108.919 108.800 -0.132 0.000 2.514 228 G HA2 0.326 4.287 3.960 0.002 0.000 0.245 228 G HA3 0.326 4.287 3.960 0.002 0.000 0.245 228 G C 0.006 174.984 174.900 0.129 0.000 1.488 228 G CA -0.365 44.723 45.100 -0.020 0.000 1.063 228 G HN 0.548 nan 8.290 nan 0.000 0.557 229 G N -1.541 107.376 108.800 0.196 0.000 2.636 229 G HA2 0.375 4.335 3.960 0.002 0.000 0.246 229 G HA3 0.375 4.335 3.960 0.002 0.000 0.246 229 G C -0.878 174.201 174.900 0.299 0.000 1.216 229 G CA -0.529 44.720 45.100 0.249 0.000 0.854 229 G HN 0.386 nan 8.290 nan 0.000 0.572 230 F N 1.284 121.300 119.950 0.111 0.000 2.404 230 F HA 0.484 5.012 4.527 0.002 0.000 0.359 230 F C 0.257 176.039 175.800 -0.030 0.000 1.134 230 F CA -0.392 57.613 58.000 0.009 0.000 1.160 230 F CB 0.748 39.681 39.000 -0.112 0.000 1.186 230 F HN 0.220 nan 8.300 nan 0.000 0.526 231 T N 6.389 120.689 114.554 -0.424 0.000 2.812 231 T HA 0.411 4.762 4.350 0.002 0.000 0.282 231 T C -1.958 172.476 174.700 -0.445 0.000 0.990 231 T CA -0.390 61.478 62.100 -0.386 0.000 0.960 231 T CB 0.724 69.563 68.868 -0.048 0.000 0.948 231 T HN 0.654 nan 8.240 nan 0.000 0.438 232 W N 4.761 125.605 121.300 -0.761 0.000 3.571 232 W HA 0.606 5.267 4.660 0.002 0.000 0.294 232 W C -2.815 173.560 176.519 -0.240 0.000 1.257 232 W CA -0.910 56.103 57.345 -0.552 0.000 1.206 232 W CB 0.906 29.768 29.460 -0.996 0.000 1.325 232 W HN 0.533 nan 8.180 nan 0.000 0.546 233 L N 6.269 126.969 121.223 -0.872 0.000 2.333 233 L HA 0.507 4.848 4.340 0.002 0.000 0.280 233 L C -0.402 175.668 176.870 -1.333 0.000 1.004 233 L CA -0.532 53.859 54.840 -0.748 0.000 0.820 233 L CB 1.267 43.204 42.059 -0.203 0.000 1.247 233 L HN 0.507 nan 8.230 nan 0.000 0.416 234 N N 2.738 120.741 118.700 -1.162 0.000 2.497 234 N HA -0.003 4.738 4.740 0.002 0.000 0.268 234 N C 0.252 175.610 175.510 -0.254 0.000 1.171 234 N CA 0.077 52.700 53.050 -0.711 0.000 0.948 234 N CB 1.051 39.433 38.487 -0.176 0.000 1.069 234 N HN 0.616 nan 8.380 nan 0.000 0.460 235 D N 3.366 123.685 120.400 -0.136 0.000 2.218 235 D HA -0.087 4.554 4.640 0.002 0.000 0.204 235 D C 1.535 177.765 176.300 -0.118 0.000 0.976 235 D CA 0.878 54.830 54.000 -0.079 0.000 0.853 235 D CB 0.184 40.983 40.800 -0.002 0.000 0.939 235 D HN 0.573 nan 8.370 nan 0.000 0.481 236 R N -0.415 119.958 120.500 -0.210 0.000 2.119 236 R HA -0.161 4.179 4.340 0.002 0.000 0.246 236 R C 1.750 177.746 176.300 -0.506 0.000 1.146 236 R CA 1.237 57.069 56.100 -0.447 0.000 0.962 236 R CB -0.334 29.480 30.300 -0.810 0.000 0.863 236 R HN 0.269 nan 8.270 nan 0.000 0.442 237 F N 0.171 120.065 119.950 -0.094 0.000 2.727 237 F HA 0.173 4.701 4.527 0.002 0.000 0.302 237 F C 0.773 176.544 175.800 -0.047 0.000 1.097 237 F CA -0.411 57.543 58.000 -0.077 0.000 1.330 237 F CB 0.284 39.194 39.000 -0.150 0.000 1.084 237 F HN -0.219 nan 8.300 nan 0.000 0.578 238 K N 2.068 122.502 120.400 0.057 0.000 2.447 238 K HA -0.059 4.262 4.320 0.002 0.000 0.281 238 K C 0.464 177.089 176.600 0.042 0.000 1.031 238 K CA 0.376 56.684 56.287 0.034 0.000 1.019 238 K CB 0.073 32.564 32.500 -0.015 0.000 0.918 238 K HN 0.292 nan 8.250 nan 0.000 0.476 239 E N 1.630 121.859 120.200 0.047 0.000 2.539 239 E HA -0.272 4.078 4.350 0.002 0.000 0.253 239 E C -0.996 175.639 176.600 0.058 0.000 1.145 239 E CA 0.893 57.307 56.400 0.024 0.000 0.738 239 E CB -0.799 28.895 29.700 -0.012 0.000 1.308 239 E HN 0.519 nan 8.360 nan 0.000 0.409 240 K N 0.925 121.394 120.400 0.114 0.000 2.345 240 K HA 0.318 4.639 4.320 0.002 0.000 0.255 240 K C -0.275 176.443 176.600 0.198 0.000 0.934 240 K CA -0.558 55.809 56.287 0.135 0.000 0.801 240 K CB 1.897 34.471 32.500 0.124 0.000 1.137 240 K HN 0.072 nan 8.250 nan 0.000 0.424 241 E N 4.908 125.222 120.200 0.191 0.000 2.257 241 E HA 0.163 4.514 4.350 0.002 0.000 0.278 241 E C -0.407 176.335 176.600 0.237 0.000 1.049 241 E CA -0.367 56.183 56.400 0.251 0.000 0.876 241 E CB 0.451 30.305 29.700 0.257 0.000 1.035 241 E HN 0.526 nan 8.360 nan 0.000 0.419 242 I N 1.285 122.022 120.570 0.278 0.000 3.067 242 I HA 0.780 4.951 4.170 0.002 0.000 0.312 242 I C 0.402 176.666 176.117 0.246 0.000 1.073 242 I CA -0.939 60.520 61.300 0.265 0.000 1.016 242 I CB 1.823 40.015 38.000 0.320 0.000 1.227 242 I HN 0.559 nan 8.210 nan 0.000 0.456 243 G N 1.593 110.514 108.800 0.202 0.000 2.829 243 G HA2 0.280 4.241 3.960 0.002 0.000 0.173 243 G HA3 0.280 4.241 3.960 0.002 0.000 0.173 243 G C -0.466 174.527 174.900 0.155 0.000 1.476 243 G CA -0.611 44.578 45.100 0.148 0.000 1.072 243 G HN 0.790 nan 8.290 nan 0.000 0.577 244 E N -0.364 119.859 120.200 0.039 0.000 2.442 244 E HA 0.419 4.770 4.350 0.002 0.000 0.262 244 E C 0.265 176.672 176.600 -0.321 0.000 1.004 244 E CA 0.696 57.030 56.400 -0.109 0.000 0.928 244 E CB 0.731 30.404 29.700 -0.045 0.000 0.937 244 E HN 0.600 nan 8.360 nan 0.000 0.446 245 G N 1.546 109.789 108.800 -0.928 0.000 2.550 245 G HA2 0.542 4.503 3.960 0.002 0.000 0.293 245 G HA3 0.542 4.503 3.960 0.002 0.000 0.293 245 G C -1.238 172.929 174.900 -1.222 0.000 1.402 245 G CA -0.756 43.703 45.100 -1.068 0.000 0.784 245 G HN 0.457 nan 8.290 nan 0.000 0.482 246 M N -0.888 118.379 119.600 -0.555 0.000 2.569 246 M HA 0.829 5.310 4.480 0.002 0.000 0.279 246 M C -1.867 174.364 176.300 -0.116 0.000 1.253 246 M CA -0.996 54.138 55.300 -0.278 0.000 0.867 246 M CB 2.201 34.642 32.600 -0.266 0.000 1.727 246 M HN 0.409 nan 8.290 nan 0.000 0.467 247 V N 2.056 121.865 119.914 -0.175 0.000 2.540 247 V HA 0.620 4.741 4.120 0.002 0.000 0.302 247 V C -1.408 174.545 176.094 -0.235 0.000 1.035 247 V CA -0.331 61.849 62.300 -0.199 0.000 0.873 247 V CB 1.882 33.541 31.823 -0.275 0.000 0.992 247 V HN 0.761 nan 8.190 nan 0.000 0.428 248 F N 1.954 121.998 119.950 0.156 0.000 2.482 248 F HA 0.568 5.095 4.527 0.001 0.000 0.331 248 F C 0.125 176.201 175.800 0.459 0.000 1.115 248 F CA -0.525 57.654 58.000 0.299 0.000 0.955 248 F CB 1.795 40.923 39.000 0.214 0.000 1.136 248 F HN 0.382 nan 8.300 nan 0.000 0.452 249 D N 2.378 123.112 120.400 0.557 0.000 2.278 249 D HA 0.349 4.990 4.640 0.002 0.000 0.245 249 D C -0.636 175.794 176.300 0.217 0.000 1.052 249 D CA -0.243 53.982 54.000 0.375 0.000 0.834 249 D CB 2.633 43.560 40.800 0.210 0.000 1.194 249 D HN 0.091 nan 8.370 nan 0.000 0.481 250 V N 3.293 123.117 119.914 -0.151 0.000 2.585 250 V HA 0.008 4.129 4.120 0.002 0.000 0.296 250 V C 0.677 176.658 176.094 -0.190 0.000 1.035 250 V CA -0.477 61.527 62.300 -0.494 0.000 1.084 250 V CB 0.117 31.486 31.823 -0.757 0.000 0.953 250 V HN 0.359 nan 8.190 nan 0.000 0.483 251 N N 3.583 122.207 118.700 -0.127 0.000 2.400 251 N HA 0.075 4.816 4.740 0.002 0.000 0.267 251 N C 0.446 175.917 175.510 -0.064 0.000 1.208 251 N CA 0.208 53.233 53.050 -0.042 0.000 0.951 251 N CB 0.613 39.105 38.487 0.008 0.000 1.227 251 N HN 0.831 nan 8.380 nan 0.000 0.488 252 S N 0.795 116.472 115.700 -0.040 0.000 3.527 252 S HA -0.183 4.288 4.470 0.002 0.000 0.409 252 S C 1.248 175.800 174.600 -0.079 0.000 0.900 252 S CA 0.010 58.199 58.200 -0.019 0.000 1.320 252 S CB -1.137 62.072 63.200 0.015 0.000 0.915 252 S HN 0.592 nan 8.310 nan 0.000 0.575 253 L N 1.656 122.772 121.223 -0.177 0.000 1.976 253 L HA -0.215 4.126 4.340 0.002 0.000 0.223 253 L C 1.856 178.558 176.870 -0.280 0.000 1.081 253 L CA 2.377 57.022 54.840 -0.325 0.000 0.784 253 L CB -0.711 41.029 42.059 -0.532 0.000 0.896 253 L HN 0.684 nan 8.230 nan 0.000 0.438 254 Y N -0.587 119.666 120.300 -0.078 0.000 2.133 254 Y HA -0.138 4.413 4.550 0.002 0.000 0.287 254 Y C -0.109 175.735 175.900 -0.092 0.000 1.134 254 Y CA 1.447 59.459 58.100 -0.145 0.000 1.133 254 Y CB -1.970 36.338 38.460 -0.253 0.000 0.987 254 Y HN 0.293 nan 8.280 nan 0.000 0.502 255 P HA -0.249 nan 4.420 nan 0.000 0.216 255 P C 1.266 178.617 177.300 0.084 0.000 1.150 255 P CA 2.343 65.506 63.100 0.105 0.000 0.843 255 P CB -0.162 31.616 31.700 0.129 0.000 0.787 256 A N -0.712 122.124 122.820 0.026 0.000 1.969 256 A HA -0.205 4.116 4.320 0.002 0.000 0.218 256 A C 2.190 179.785 177.584 0.018 0.000 1.169 256 A CA 1.291 53.336 52.037 0.013 0.000 0.635 256 A CB -0.908 18.059 19.000 -0.056 0.000 0.810 256 A HN 0.120 nan 8.150 nan 0.000 0.445 257 Q N -0.411 119.381 119.800 -0.015 0.000 2.020 257 Q HA -0.055 4.286 4.340 0.002 0.000 0.198 257 Q C 2.143 178.120 176.000 -0.039 0.000 0.974 257 Q CA 1.539 57.318 55.803 -0.041 0.000 0.829 257 Q CB -0.643 28.113 28.738 0.030 0.000 0.894 257 Q HN 0.741 nan 8.270 nan 0.000 0.433 258 M N -0.447 119.124 119.600 -0.049 0.000 2.195 258 M HA -0.226 4.255 4.480 0.002 0.000 0.260 258 M C 1.952 178.302 176.300 0.083 0.000 1.066 258 M CA 1.556 56.765 55.300 -0.151 0.000 1.089 258 M CB -0.372 31.946 32.600 -0.470 0.000 1.377 258 M HN 0.160 nan 8.290 nan 0.000 0.411 259 Y N -0.209 120.103 120.300 0.020 0.000 2.286 259 Y HA -0.165 4.386 4.550 0.002 0.000 0.293 259 Y C 2.509 178.438 175.900 0.048 0.000 1.124 259 Y CA 1.639 59.791 58.100 0.087 0.000 1.178 259 Y CB 0.320 38.826 38.460 0.076 0.000 1.010 259 Y HN 0.289 nan 8.280 nan 0.000 0.536 260 S N -1.660 114.092 115.700 0.086 0.000 2.628 260 S HA 0.322 4.793 4.470 0.002 0.000 0.246 260 S C 0.374 174.874 174.600 -0.166 0.000 1.062 260 S CA -0.603 57.588 58.200 -0.016 0.000 1.028 260 S CB 0.159 63.392 63.200 0.055 0.000 0.985 260 S HN -0.046 nan 8.310 nan 0.000 0.551 261 R N 1.412 121.747 120.500 -0.275 0.000 2.582 261 R HA 0.357 4.698 4.340 0.002 0.000 0.271 261 R C -0.492 175.610 176.300 -0.330 0.000 1.078 261 R CA -0.816 54.932 56.100 -0.588 0.000 1.127 261 R CB 0.186 29.875 30.300 -1.019 0.000 1.038 261 R HN 0.338 nan 8.270 nan 0.000 0.500 262 L N 3.521 124.561 121.223 -0.306 0.000 2.456 262 L HA 0.201 4.542 4.340 0.002 0.000 0.277 262 L C -0.687 176.270 176.870 0.144 0.000 1.124 262 L CA 0.648 55.484 54.840 -0.007 0.000 0.880 262 L CB -0.119 41.997 42.059 0.095 0.000 1.192 262 L HN 0.380 nan 8.230 nan 0.000 0.463 263 L N 7.183 128.468 121.223 0.104 0.000 2.323 263 L HA 0.697 5.038 4.340 0.002 0.000 0.265 263 L C -2.266 174.624 176.870 0.035 0.000 1.012 263 L CA -1.882 53.026 54.840 0.113 0.000 0.820 263 L CB 2.319 44.494 42.059 0.192 0.000 1.334 263 L HN 0.481 nan 8.230 nan 0.000 0.427 264 P HA 0.329 nan 4.420 nan 0.000 0.286 264 P C -1.864 175.572 177.300 0.226 0.000 1.261 264 P CA -0.232 62.798 63.100 -0.117 0.000 0.821 264 P CB 1.323 32.647 31.700 -0.627 0.000 1.013 265 Y N -0.819 119.527 120.300 0.077 0.000 2.728 265 Y HA 0.693 5.244 4.550 0.002 0.000 0.330 265 Y C 0.213 176.149 175.900 0.060 0.000 1.234 265 Y CA -0.550 57.522 58.100 -0.047 0.000 1.070 265 Y CB 0.360 38.609 38.460 -0.352 0.000 1.300 265 Y HN 0.889 nan 8.280 nan 0.000 0.467 266 G N 0.829 109.597 108.800 -0.053 0.000 2.750 266 G HA2 -0.190 3.771 3.960 0.002 0.000 0.228 266 G HA3 -0.190 3.771 3.960 0.002 0.000 0.228 266 G C -0.929 174.069 174.900 0.163 0.000 1.367 266 G CA -0.044 45.027 45.100 -0.049 0.000 0.871 266 G HN 1.020 nan 8.290 nan 0.000 0.560 267 E N 0.968 121.234 120.200 0.110 0.000 2.313 267 E HA 0.537 4.888 4.350 0.002 0.000 0.272 267 E C -1.860 174.804 176.600 0.107 0.000 1.038 267 E CA -1.395 55.095 56.400 0.150 0.000 0.863 267 E CB 1.110 30.870 29.700 0.099 0.000 1.060 267 E HN 0.371 nan 8.360 nan 0.000 0.402 268 P HA 0.321 nan 4.420 nan 0.000 0.283 268 P C -0.850 176.361 177.300 -0.149 0.000 1.271 268 P CA -0.341 62.624 63.100 -0.225 0.000 0.841 268 P CB 0.958 32.324 31.700 -0.555 0.000 1.122 269 I N 0.773 121.212 120.570 -0.219 0.000 2.362 269 I HA 0.223 4.394 4.170 0.002 0.000 0.289 269 I C 0.015 176.104 176.117 -0.046 0.000 0.994 269 I CA -1.180 60.010 61.300 -0.183 0.000 1.158 269 I CB 1.714 39.482 38.000 -0.386 0.000 1.315 269 I HN -0.030 nan 8.210 nan 0.000 0.451 270 V N 7.390 127.300 119.914 -0.007 0.000 2.637 270 V HA 0.156 4.277 4.120 0.002 0.000 0.296 270 V C -0.225 175.946 176.094 0.129 0.000 1.046 270 V CA 0.210 62.536 62.300 0.043 0.000 1.066 270 V CB 0.461 32.283 31.823 -0.001 0.000 0.968 270 V HN 0.565 nan 8.190 nan 0.000 0.483 271 F N 2.508 122.450 119.950 -0.013 0.000 2.588 271 F HA 0.786 5.314 4.527 0.002 0.000 0.310 271 F C -0.321 175.496 175.800 0.029 0.000 1.082 271 F CA -1.109 56.885 58.000 -0.011 0.000 0.929 271 F CB 1.307 40.293 39.000 -0.023 0.000 1.254 271 F HN 0.342 nan 8.300 nan 0.000 0.455 272 E N 1.609 121.825 120.200 0.026 0.000 2.345 272 E HA 0.517 4.868 4.350 0.002 0.000 0.259 272 E C 0.777 177.408 176.600 0.051 0.000 1.117 272 E CA 0.397 56.779 56.400 -0.031 0.000 0.913 272 E CB 0.800 30.516 29.700 0.026 0.000 1.057 272 E HN 1.147 nan 8.360 nan 0.000 0.432 273 G N 1.698 110.519 108.800 0.035 0.000 2.574 273 G HA2 -0.346 3.615 3.960 0.002 0.000 0.282 273 G HA3 -0.346 3.615 3.960 0.002 0.000 0.282 273 G C -0.008 175.036 174.900 0.239 0.000 1.257 273 G CA 0.515 45.700 45.100 0.141 0.000 0.956 273 G HN 0.537 nan 8.290 nan 0.000 0.560 274 K N -0.282 120.244 120.400 0.210 0.000 2.237 274 K HA 0.389 4.710 4.320 0.002 0.000 0.270 274 K C -0.114 176.592 176.600 0.176 0.000 1.015 274 K CA -0.526 55.762 56.287 0.003 0.000 0.949 274 K CB 0.471 32.743 32.500 -0.380 0.000 0.976 274 K HN 0.579 nan 8.250 nan 0.000 0.472 275 Y N 3.966 124.232 120.300 -0.057 0.000 2.587 275 Y HA 0.123 4.674 4.550 0.002 0.000 0.344 275 Y C -0.632 175.053 175.900 -0.357 0.000 1.061 275 Y CA -0.346 57.464 58.100 -0.483 0.000 1.370 275 Y CB 0.353 38.239 38.460 -0.957 0.000 1.163 275 Y HN 0.174 nan 8.280 nan 0.000 0.527 276 V N 8.103 127.555 119.914 -0.770 0.000 2.686 276 V HA -0.111 4.010 4.120 0.002 0.000 0.295 276 V C 0.384 175.800 176.094 -1.130 0.000 1.055 276 V CA -0.852 61.058 62.300 -0.650 0.000 1.050 276 V CB 0.503 32.092 31.823 -0.390 0.000 0.984 276 V HN 0.917 nan 8.190 nan 0.000 0.482 277 W N 4.838 125.677 121.300 -0.769 0.000 2.193 277 W HA 0.150 4.811 4.660 0.002 0.000 0.338 277 W C -0.533 175.755 176.519 -0.385 0.000 1.310 277 W CA 0.063 57.076 57.345 -0.554 0.000 1.243 277 W CB 0.822 30.174 29.460 -0.179 0.000 1.165 277 W HN 0.567 nan 8.180 nan 0.000 0.566 278 D N 4.289 123.988 120.400 -1.167 0.000 2.375 278 D HA 0.017 4.658 4.640 0.002 0.000 0.241 278 D C 1.110 176.732 176.300 -1.130 0.000 1.361 278 D CA -0.180 53.301 54.000 -0.865 0.000 0.995 278 D CB 0.978 41.553 40.800 -0.374 0.000 1.312 278 D HN 0.609 nan 8.370 nan 0.000 0.576 279 E N 1.815 121.434 120.200 -0.969 0.000 2.114 279 E HA -0.255 4.096 4.350 0.002 0.000 0.199 279 E C 0.501 176.940 176.600 -0.269 0.000 1.008 279 E CA 1.318 57.454 56.400 -0.441 0.000 0.810 279 E CB 0.101 29.763 29.700 -0.062 0.000 0.739 279 E HN 0.340 nan 8.360 nan 0.000 0.456 280 D N -0.405 119.877 120.400 -0.197 0.000 2.234 280 D HA -0.073 4.568 4.640 0.002 0.000 0.205 280 D C 0.014 176.129 176.300 -0.307 0.000 0.962 280 D CA 0.938 54.837 54.000 -0.169 0.000 0.855 280 D CB 0.140 40.908 40.800 -0.053 0.000 0.951 280 D HN 0.287 nan 8.370 nan 0.000 0.500 281 Y N -0.396 119.768 120.300 -0.226 0.000 2.658 281 Y HA 0.238 4.789 4.550 0.002 0.000 0.362 281 Y C -1.826 174.002 175.900 -0.121 0.000 1.017 281 Y CA -1.860 56.149 58.100 -0.152 0.000 1.134 281 Y CB 1.671 40.055 38.460 -0.127 0.000 1.144 281 Y HN -0.088 nan 8.280 nan 0.000 0.655 282 P HA -0.081 nan 4.420 nan 0.000 0.215 282 P C 0.100 177.482 177.300 0.137 0.000 1.157 282 P CA 1.105 64.188 63.100 -0.028 0.000 0.856 282 P CB 0.661 32.398 31.700 0.061 0.000 0.786 283 L N 0.092 121.367 121.223 0.087 0.000 2.417 283 L HA 0.290 4.631 4.340 0.002 0.000 0.268 283 L C 0.649 177.646 176.870 0.211 0.000 1.158 283 L CA -0.308 54.564 54.840 0.052 0.000 0.819 283 L CB -0.113 41.745 42.059 -0.336 0.000 1.112 283 L HN 0.278 nan 8.230 nan 0.000 0.458 284 H N 0.030 119.215 119.070 0.192 0.000 3.037 284 H HA 0.629 5.186 4.556 0.002 0.000 0.355 284 H C -1.311 174.304 175.328 0.478 0.000 1.263 284 H CA -0.988 55.230 56.048 0.285 0.000 1.129 284 H CB 1.278 30.880 29.762 -0.267 0.000 1.861 284 H HN 0.356 nan 8.280 nan 0.000 0.546 285 I N 1.664 122.624 120.570 0.649 0.000 2.377 285 I HA 0.266 4.437 4.170 0.002 0.000 0.293 285 I C -0.724 175.722 176.117 0.549 0.000 0.987 285 I CA -0.596 60.995 61.300 0.487 0.000 1.185 285 I CB 1.849 40.171 38.000 0.535 0.000 1.341 285 I HN 0.598 nan 8.210 nan 0.000 0.455 286 Q N 4.837 124.893 119.800 0.426 0.000 2.340 286 Q HA 0.329 4.670 4.340 0.002 0.000 0.268 286 Q C -1.095 174.993 176.000 0.148 0.000 1.031 286 Q CA -0.632 55.392 55.803 0.369 0.000 0.804 286 Q CB 1.377 30.376 28.738 0.436 0.000 1.286 286 Q HN 0.549 nan 8.270 nan 0.000 0.448 287 H N 3.910 122.860 119.070 -0.200 0.000 2.548 287 H HA 0.638 5.195 4.556 0.002 0.000 0.331 287 H C -0.663 174.455 175.328 -0.350 0.000 1.093 287 H CA -0.183 55.456 56.048 -0.682 0.000 1.367 287 H CB 0.521 29.553 29.762 -1.217 0.000 1.455 287 H HN 0.673 nan 8.280 nan 0.000 0.519 288 I N 1.618 121.626 120.570 -0.937 0.000 2.918 288 I HA 0.555 4.726 4.170 0.002 0.000 0.301 288 I C -1.504 174.224 176.117 -0.649 0.000 1.312 288 I CA -1.157 59.775 61.300 -0.613 0.000 1.007 288 I CB 2.506 40.334 38.000 -0.288 0.000 1.281 288 I HN 0.478 nan 8.210 nan 0.000 0.440 289 R N 3.335 123.575 120.500 -0.433 0.000 2.711 289 R HA 0.889 5.230 4.340 0.002 0.000 0.284 289 R C -0.862 175.310 176.300 -0.214 0.000 0.968 289 R CA -0.514 55.414 56.100 -0.287 0.000 0.924 289 R CB 2.036 32.207 30.300 -0.215 0.000 1.162 289 R HN 1.089 nan 8.270 nan 0.000 0.465 290 C N -1.174 118.039 119.300 -0.145 0.000 3.180 290 C HA 0.415 4.876 4.460 0.002 0.000 0.334 290 C C -1.587 173.352 174.990 -0.085 0.000 1.399 290 C CA -1.016 57.941 59.018 -0.101 0.000 1.185 290 C CB 1.005 28.684 27.740 -0.102 0.000 1.498 290 C HN 0.902 nan 8.230 nan 0.000 0.426 291 E N -0.153 120.023 120.200 -0.041 0.000 2.336 291 E HA 0.682 5.033 4.350 0.002 0.000 0.267 291 E C -0.588 176.067 176.600 0.092 0.000 0.906 291 E CA -0.554 55.782 56.400 -0.107 0.000 0.781 291 E CB 1.922 31.599 29.700 -0.037 0.000 1.261 291 E HN 0.588 nan 8.360 nan 0.000 0.436 292 F N 0.794 120.735 119.950 -0.015 0.000 2.270 292 F HA 0.266 4.794 4.527 0.001 0.000 0.189 292 F C 0.689 176.510 175.800 0.035 0.000 0.694 292 F CA -0.711 57.278 58.000 -0.018 0.000 1.083 292 F CB 0.263 39.294 39.000 0.052 0.000 2.229 292 F HN 0.350 nan 8.300 nan 0.000 0.686 293 E N -0.289 120.124 120.200 0.354 0.000 2.393 293 E HA 0.388 4.739 4.350 0.002 0.000 0.265 293 E C -1.555 175.254 176.600 0.350 0.000 0.941 293 E CA -1.154 55.559 56.400 0.521 0.000 0.801 293 E CB 1.001 30.931 29.700 0.382 0.000 1.313 293 E HN 0.200 nan 8.360 nan 0.000 0.435 294 L N 1.553 122.909 121.223 0.222 0.000 2.720 294 L HA -0.087 4.254 4.340 0.002 0.000 0.289 294 L C -0.206 176.569 176.870 -0.159 0.000 1.232 294 L CA 0.974 55.634 54.840 -0.301 0.000 0.915 294 L CB -0.018 41.938 42.059 -0.172 0.000 1.184 294 L HN 0.353 nan 8.230 nan 0.000 0.491 295 K N 4.152 124.375 120.400 -0.295 0.000 2.276 295 K HA 0.077 4.398 4.320 0.002 0.000 0.259 295 K C -0.060 176.522 176.600 -0.030 0.000 1.001 295 K CA -0.311 55.861 56.287 -0.192 0.000 0.927 295 K CB 0.398 32.632 32.500 -0.443 0.000 0.969 295 K HN 0.616 nan 8.250 nan 0.000 0.490 296 E N 0.224 120.444 120.200 0.035 0.000 2.259 296 E HA 0.115 4.466 4.350 0.002 0.000 0.281 296 E C 0.140 176.761 176.600 0.036 0.000 1.037 296 E CA 0.206 56.637 56.400 0.052 0.000 0.854 296 E CB 0.522 30.250 29.700 0.046 0.000 1.051 296 E HN 0.787 nan 8.360 nan 0.000 0.409 297 G N 3.645 112.374 108.800 -0.119 0.000 2.140 297 G HA2 -0.255 3.706 3.960 0.002 0.000 0.211 297 G HA3 -0.255 3.706 3.960 0.002 0.000 0.211 297 G C -0.947 173.133 174.900 -1.366 0.000 1.013 297 G CA -0.134 44.617 45.100 -0.582 0.000 0.705 297 G HN 0.485 nan 8.290 nan 0.000 0.508 298 Y N -1.109 118.679 120.300 -0.853 0.000 2.562 298 Y HA 0.653 5.204 4.550 0.001 0.000 0.345 298 Y C 0.688 176.413 175.900 -0.291 0.000 1.045 298 Y CA -1.144 56.560 58.100 -0.661 0.000 1.028 298 Y CB 1.417 39.571 38.460 -0.510 0.000 1.297 298 Y HN 0.143 nan 8.280 nan 0.000 0.463 299 I N 5.362 125.942 120.570 0.016 0.000 2.532 299 I HA 0.304 4.475 4.170 0.002 0.000 0.292 299 I C -2.207 173.807 176.117 -0.171 0.000 1.014 299 I CA -1.966 59.249 61.300 -0.141 0.000 1.340 299 I CB 1.116 38.874 38.000 -0.402 0.000 1.422 299 I HN 0.284 nan 8.210 nan 0.000 0.528 300 P HA 0.158 nan 4.420 nan 0.000 0.279 300 P C -0.003 177.266 177.300 -0.052 0.000 1.252 300 P CA -0.192 62.856 63.100 -0.086 0.000 0.811 300 P CB 1.207 32.995 31.700 0.146 0.000 1.035 301 T N -2.926 111.742 114.554 0.189 0.000 3.130 301 T HA 0.319 4.670 4.350 0.002 0.000 0.288 301 T C 0.508 175.365 174.700 0.263 0.000 0.936 301 T CA -0.096 62.087 62.100 0.138 0.000 0.897 301 T CB -0.417 68.340 68.868 -0.184 0.000 1.178 301 T HN 0.204 nan 8.240 nan 0.000 0.543 302 I N 1.900 122.553 120.570 0.138 0.000 2.498 302 I HA 0.620 4.791 4.170 0.002 0.000 0.301 302 I C -0.491 175.560 176.117 -0.110 0.000 0.984 302 I CA -0.942 60.290 61.300 -0.114 0.000 1.204 302 I CB 1.870 39.568 38.000 -0.503 0.000 1.362 302 I HN 0.221 nan 8.210 nan 0.000 0.471 303 Q N 5.809 125.508 119.800 -0.168 0.000 2.364 303 Q HA 0.358 4.699 4.340 0.002 0.000 0.257 303 Q C -1.817 174.113 176.000 -0.118 0.000 0.956 303 Q CA -0.638 55.010 55.803 -0.258 0.000 0.924 303 Q CB 2.652 31.003 28.738 -0.645 0.000 1.413 303 Q HN 0.779 nan 8.270 nan 0.000 0.418 304 I N 3.714 124.248 120.570 -0.060 0.000 2.588 304 I HA 0.137 4.308 4.170 0.002 0.000 0.283 304 I C 0.098 176.193 176.117 -0.036 0.000 1.119 304 I CA -0.024 61.264 61.300 -0.020 0.000 1.419 304 I CB 0.507 38.510 38.000 0.006 0.000 1.394 304 I HN 0.661 nan 8.210 nan 0.000 0.562 315 Y N 0.908 121.330 120.300 0.204 0.000 2.376 315 Y HA 0.461 5.011 4.550 0.001 0.000 0.325 315 Y C 0.117 176.156 175.900 0.232 0.000 1.199 315 Y CA -0.328 57.899 58.100 0.212 0.000 1.206 315 Y CB 1.001 39.602 38.460 0.236 0.000 1.229 315 Y HN 0.326 nan 8.280 nan 0.000 0.480 316 L N 2.841 124.263 121.223 0.332 0.000 2.295 316 L HA 0.384 4.725 4.340 0.002 0.000 0.285 316 L C 0.840 177.948 176.870 0.396 0.000 1.035 316 L CA -0.365 54.672 54.840 0.328 0.000 0.806 316 L CB 1.386 43.650 42.059 0.341 0.000 1.214 316 L HN 0.683 nan 8.230 nan 0.000 0.426 317 K N 0.587 121.214 120.400 0.378 0.000 2.166 317 K HA 0.107 4.428 4.320 0.002 0.000 0.201 317 K C 0.411 177.304 176.600 0.488 0.000 1.052 317 K CA 0.434 56.942 56.287 0.369 0.000 0.969 317 K CB 0.490 33.151 32.500 0.269 0.000 0.761 317 K HN 0.493 nan 8.250 nan 0.000 0.459 318 S N 0.310 116.292 115.700 0.471 0.000 2.566 318 S HA 0.127 4.598 4.470 0.002 0.000 0.273 318 S C -0.793 173.824 174.600 0.028 0.000 1.157 318 S CA -0.902 57.504 58.200 0.343 0.000 0.938 318 S CB 1.545 64.856 63.200 0.185 0.000 1.087 318 S HN 0.146 nan 8.310 nan 0.000 0.474 319 S N 3.231 118.626 115.700 -0.509 0.000 3.812 319 S HA 0.329 4.800 4.470 0.002 0.000 0.195 319 S C 0.875 175.286 174.600 -0.315 0.000 1.460 319 S CA -0.220 57.529 58.200 -0.751 0.000 1.052 319 S CB -0.381 61.930 63.200 -1.481 0.000 1.385 319 S HN 1.108 nan 8.310 nan 0.000 0.490 320 G N 0.836 109.551 108.800 -0.142 0.000 2.686 320 G HA2 0.393 4.354 3.960 0.002 0.000 0.280 320 G HA3 0.393 4.354 3.960 0.002 0.000 0.280 320 G C 1.195 176.053 174.900 -0.071 0.000 0.666 320 G CA -0.157 44.904 45.100 -0.065 0.000 2.114 320 G HN 1.575 nan 8.290 nan 0.000 0.553 321 G N 0.623 109.371 108.800 -0.087 0.000 2.175 321 G HA2 -0.232 3.729 3.960 0.002 0.000 0.244 321 G HA3 -0.232 3.729 3.960 0.002 0.000 0.244 321 G C 0.194 175.041 174.900 -0.090 0.000 0.982 321 G CA 0.013 45.069 45.100 -0.073 0.000 0.641 321 G HN 0.578 nan 8.290 nan 0.000 0.527 322 E N 0.888 121.010 120.200 -0.130 0.000 2.167 322 E HA 0.345 4.696 4.350 0.002 0.000 0.284 322 E C 0.698 177.201 176.600 -0.161 0.000 1.016 322 E CA -0.742 55.579 56.400 -0.132 0.000 0.817 322 E CB 1.002 30.617 29.700 -0.142 0.000 1.080 322 E HN 0.239 nan 8.360 nan 0.000 0.397 323 I N 3.090 123.591 120.570 -0.114 0.000 2.574 323 I HA -0.020 4.151 4.170 0.002 0.000 0.291 323 I C 0.937 176.984 176.117 -0.117 0.000 1.131 323 I CA 0.153 61.385 61.300 -0.112 0.000 1.352 323 I CB -0.727 37.224 38.000 -0.082 0.000 1.431 323 I HN 0.376 nan 8.210 nan 0.000 0.543 324 A N 6.618 129.351 122.820 -0.145 0.000 2.327 324 A HA 0.228 4.549 4.320 0.002 0.000 0.255 324 A C 0.331 177.854 177.584 -0.102 0.000 1.099 324 A CA -0.254 51.723 52.037 -0.101 0.000 0.801 324 A CB 0.424 19.396 19.000 -0.046 0.000 1.062 324 A HN 0.747 nan 8.150 nan 0.000 0.496 325 D N 0.747 121.097 120.400 -0.083 0.000 2.411 325 D HA 0.409 5.050 4.640 0.002 0.000 0.239 325 D C -1.661 174.573 176.300 -0.109 0.000 1.307 325 D CA -0.056 53.858 54.000 -0.143 0.000 0.930 325 D CB 0.301 41.075 40.800 -0.043 0.000 1.395 325 D HN 0.424 nan 8.370 nan 0.000 0.536 326 L N 1.994 123.080 121.223 -0.229 0.000 2.365 326 L HA 0.580 4.921 4.340 0.002 0.000 0.273 326 L C -0.810 175.978 176.870 -0.137 0.000 1.000 326 L CA -0.948 53.846 54.840 -0.077 0.000 0.819 326 L CB 1.960 43.986 42.059 -0.055 0.000 1.284 326 L HN 0.136 nan 8.230 nan 0.000 0.418 327 W N 4.601 125.964 121.300 0.105 0.000 2.349 327 W HA 0.704 5.365 4.660 0.001 0.000 0.309 327 W C -0.722 175.851 176.519 0.089 0.000 1.083 327 W CA -0.200 57.252 57.345 0.178 0.000 1.224 327 W CB 1.059 30.679 29.460 0.268 0.000 1.256 327 W HN 0.160 nan 8.180 nan 0.000 0.461 328 L N 3.419 124.782 121.223 0.232 0.000 2.422 328 L HA 0.485 4.826 4.340 0.002 0.000 0.264 328 L C 0.422 177.289 176.870 -0.005 0.000 0.984 328 L CA -1.209 53.672 54.840 0.068 0.000 0.819 328 L CB 2.009 44.070 42.059 0.004 0.000 1.330 328 L HN 0.408 nan 8.230 nan 0.000 0.410 329 S N 0.237 115.818 115.700 -0.198 0.000 2.585 329 S HA 0.067 4.538 4.470 0.002 0.000 0.273 329 S C 1.109 175.502 174.600 -0.346 0.000 1.339 329 S CA -0.403 57.540 58.200 -0.428 0.000 1.028 329 S CB 0.789 63.387 63.200 -1.003 0.000 0.906 329 S HN 0.798 nan 8.310 nan 0.000 0.528 330 N N 2.175 120.628 118.700 -0.412 0.000 2.137 330 N HA -0.160 4.581 4.740 0.002 0.000 0.190 330 N C 1.499 176.858 175.510 -0.252 0.000 1.017 330 N CA 1.560 54.358 53.050 -0.421 0.000 0.859 330 N CB -1.214 36.923 38.487 -0.583 0.000 1.002 330 N HN 0.460 nan 8.380 nan 0.000 0.428 331 V N 1.866 121.565 119.914 -0.358 0.000 2.343 331 V HA -0.197 3.923 4.120 0.002 0.000 0.247 331 V C 2.154 178.089 176.094 -0.266 0.000 1.051 331 V CA 1.918 63.948 62.300 -0.451 0.000 1.036 331 V CB -0.575 30.700 31.823 -0.914 0.000 0.654 331 V HN 0.214 nan 8.190 nan 0.000 0.451 332 D N -0.202 120.034 120.400 -0.273 0.000 2.097 332 D HA -0.154 4.487 4.640 0.002 0.000 0.195 332 D C 2.040 178.271 176.300 -0.114 0.000 0.989 332 D CA 1.364 55.260 54.000 -0.174 0.000 0.827 332 D CB -0.091 40.608 40.800 -0.168 0.000 0.966 332 D HN 0.333 nan 8.370 nan 0.000 0.456 333 L N 1.394 122.557 121.223 -0.099 0.000 2.005 333 L HA -0.128 4.213 4.340 0.002 0.000 0.207 333 L C 2.082 178.947 176.870 -0.008 0.000 1.072 333 L CA 1.610 56.427 54.840 -0.038 0.000 0.744 333 L CB -0.266 41.804 42.059 0.017 0.000 0.895 333 L HN -0.135 nan 8.230 nan 0.000 0.433 334 E N -0.544 119.656 120.200 -0.001 0.000 2.204 334 E HA -0.185 4.166 4.350 0.002 0.000 0.194 334 E C 2.133 178.762 176.600 0.048 0.000 0.989 334 E CA 0.847 57.269 56.400 0.036 0.000 0.824 334 E CB -0.378 29.351 29.700 0.049 0.000 0.756 334 E HN 0.369 nan 8.360 nan 0.000 0.477 335 L N 0.888 122.131 121.223 0.034 0.000 1.994 335 L HA -0.115 4.226 4.340 0.002 0.000 0.208 335 L C 2.418 179.321 176.870 0.054 0.000 1.071 335 L CA 1.716 56.581 54.840 0.043 0.000 0.745 335 L CB -0.547 41.490 42.059 -0.036 0.000 0.892 335 L HN 0.097 nan 8.230 nan 0.000 0.431 336 M N -1.067 118.536 119.600 0.004 0.000 2.149 336 M HA -0.266 4.215 4.480 0.002 0.000 0.261 336 M C 2.108 178.463 176.300 0.091 0.000 1.064 336 M CA 1.736 57.063 55.300 0.046 0.000 1.102 336 M CB -0.138 32.395 32.600 -0.113 0.000 1.369 336 M HN 0.233 nan 8.290 nan 0.000 0.408 337 K N -0.384 120.035 120.400 0.033 0.000 2.147 337 K HA -0.215 4.106 4.320 0.002 0.000 0.205 337 K C 1.825 178.401 176.600 -0.040 0.000 1.049 337 K CA 1.533 57.824 56.287 0.007 0.000 0.936 337 K CB -0.170 32.340 32.500 0.017 0.000 0.722 337 K HN 0.324 nan 8.250 nan 0.000 0.446 338 E N 0.736 120.920 120.200 -0.027 0.000 2.072 338 E HA -0.144 4.207 4.350 0.002 0.000 0.190 338 E C 1.631 177.965 176.600 -0.443 0.000 0.982 338 E CA 1.453 57.769 56.400 -0.140 0.000 0.803 338 E CB -0.014 29.674 29.700 -0.019 0.000 0.755 338 E HN 0.376 nan 8.360 nan 0.000 0.453 339 H N -1.983 116.860 119.070 -0.377 0.000 2.535 339 H HA 0.065 4.622 4.556 0.001 0.000 0.273 339 H C -0.090 174.786 175.328 -0.753 0.000 0.983 339 H CA 0.542 56.207 56.048 -0.638 0.000 1.238 339 H CB 0.426 29.967 29.762 -0.369 0.000 1.412 339 H HN 0.140 nan 8.280 nan 0.000 0.562 340 Y N 0.210 120.353 120.300 -0.262 0.000 2.536 340 Y HA 0.210 4.761 4.550 0.002 0.000 0.347 340 Y C 0.053 175.814 175.900 -0.232 0.000 1.000 340 Y CA -1.141 56.827 58.100 -0.221 0.000 1.051 340 Y CB 1.543 39.881 38.460 -0.202 0.000 1.259 340 Y HN -0.097 nan 8.280 nan 0.000 0.468 341 D N 2.325 122.695 120.400 -0.050 0.000 2.210 341 D HA 0.490 5.131 4.640 0.002 0.000 0.249 341 D C -0.902 175.177 176.300 -0.368 0.000 1.062 341 D CA -0.026 53.842 54.000 -0.220 0.000 0.891 341 D CB 1.490 42.153 40.800 -0.228 0.000 1.186 341 D HN 0.372 nan 8.370 nan 0.000 0.432 342 L N 2.301 123.218 121.223 -0.512 0.000 2.381 342 L HA 0.474 4.815 4.340 0.002 0.000 0.268 342 L C -0.970 175.560 176.870 -0.568 0.000 0.997 342 L CA -0.901 53.682 54.840 -0.428 0.000 0.818 342 L CB 1.466 43.422 42.059 -0.171 0.000 1.310 342 L HN 0.334 nan 8.230 nan 0.000 0.416 343 Y N 0.738 121.046 120.300 0.012 0.000 2.512 343 Y HA 0.302 4.853 4.550 0.001 0.000 0.348 343 Y C 0.262 176.131 175.900 -0.053 0.000 0.990 343 Y CA -1.225 56.865 58.100 -0.017 0.000 1.033 343 Y CB 1.755 40.209 38.460 -0.011 0.000 1.259 343 Y HN 0.618 nan 8.280 nan 0.000 0.461 344 N N -0.572 118.197 118.700 0.114 0.000 2.716 344 N HA -0.159 4.582 4.740 0.002 0.000 0.250 344 N C -0.818 174.646 175.510 -0.077 0.000 1.033 344 N CA 0.429 53.482 53.050 0.006 0.000 0.727 344 N CB -1.560 36.928 38.487 0.002 0.000 0.950 344 N HN 0.308 nan 8.380 nan 0.000 0.541 345 V N -0.120 119.718 119.914 -0.127 0.000 2.901 345 V HA 0.028 4.149 4.120 0.002 0.000 0.307 345 V C 0.988 176.869 176.094 -0.354 0.000 1.084 345 V CA 0.386 62.511 62.300 -0.292 0.000 1.184 345 V CB 1.078 32.655 31.823 -0.409 0.000 0.941 345 V HN 0.316 nan 8.190 nan 0.000 0.493 346 E N 2.339 122.271 120.200 -0.447 0.000 2.343 346 E HA 0.327 4.678 4.350 0.002 0.000 0.260 346 E C -1.712 174.659 176.600 -0.382 0.000 0.908 346 E CA -0.579 55.616 56.400 -0.341 0.000 0.814 346 E CB 1.047 30.631 29.700 -0.193 0.000 1.302 346 E HN 0.665 nan 8.360 nan 0.000 0.408 347 Y N 4.998 125.276 120.300 -0.036 0.000 2.486 347 Y HA 0.188 4.739 4.550 0.002 0.000 0.348 347 Y C 1.126 177.008 175.900 -0.029 0.000 1.000 347 Y CA -0.265 57.821 58.100 -0.023 0.000 1.253 347 Y CB 0.549 39.035 38.460 0.043 0.000 1.140 347 Y HN 0.558 nan 8.280 nan 0.000 0.526 348 I N 1.060 121.671 120.570 0.069 0.000 2.899 348 I HA 0.036 4.207 4.170 0.002 0.000 0.257 348 I C 0.395 176.503 176.117 -0.015 0.000 1.115 348 I CA 0.396 61.720 61.300 0.040 0.000 1.451 348 I CB 0.322 38.390 38.000 0.113 0.000 1.251 348 I HN 0.568 nan 8.210 nan 0.000 0.456 349 S N -0.627 115.023 115.700 -0.083 0.000 2.627 349 S HA 0.727 5.198 4.470 0.002 0.000 0.268 349 S C -0.636 173.721 174.600 -0.404 0.000 1.130 349 S CA -0.318 57.710 58.200 -0.286 0.000 0.819 349 S CB 1.784 64.893 63.200 -0.151 0.000 1.100 349 S HN 0.361 nan 8.310 nan 0.000 0.465 350 G N -0.487 107.796 108.800 -0.862 0.000 2.619 350 G HA2 0.637 4.598 3.960 0.002 0.000 0.305 350 G HA3 0.637 4.598 3.960 0.002 0.000 0.305 350 G C -2.451 172.344 174.900 -0.175 0.000 1.330 350 G CA -0.810 44.048 45.100 -0.404 0.000 0.789 350 G HN 0.852 nan 8.290 nan 0.000 0.487 351 L N -0.084 121.337 121.223 0.330 0.000 2.370 351 L HA 0.678 5.019 4.340 0.002 0.000 0.266 351 L C -0.048 176.986 176.870 0.273 0.000 1.002 351 L CA -0.806 54.177 54.840 0.238 0.000 0.818 351 L CB 2.291 44.335 42.059 -0.024 0.000 1.325 351 L HN 0.796 nan 8.230 nan 0.000 0.418 352 K N 0.591 120.982 120.400 -0.015 0.000 2.259 352 K HA 0.835 5.156 4.320 0.002 0.000 0.249 352 K C -1.506 174.950 176.600 -0.240 0.000 0.942 352 K CA -0.546 55.721 56.287 -0.033 0.000 0.816 352 K CB 1.854 34.364 32.500 0.017 0.000 1.155 352 K HN 0.236 nan 8.250 nan 0.000 0.428 353 F N 0.923 121.001 119.950 0.214 0.000 2.546 353 F HA 0.421 4.949 4.527 0.002 0.000 0.320 353 F C 0.286 176.019 175.800 -0.112 0.000 1.076 353 F CA -1.043 57.015 58.000 0.097 0.000 0.928 353 F CB 2.023 40.993 39.000 -0.051 0.000 1.189 353 F HN 0.337 nan 8.300 nan 0.000 0.465 354 K N 1.336 121.542 120.400 -0.322 0.000 2.286 354 K HA 0.644 4.965 4.320 0.002 0.000 0.256 354 K C -0.523 175.830 176.600 -0.411 0.000 0.999 354 K CA -0.245 55.637 56.287 -0.676 0.000 0.908 354 K CB 0.603 32.423 32.500 -1.133 0.000 0.981 354 K HN 0.732 nan 8.250 nan 0.000 0.500 355 A N 0.762 123.483 122.820 -0.165 0.000 2.549 355 A HA 0.603 4.924 4.320 0.002 0.000 0.297 355 A C -0.832 176.887 177.584 0.225 0.000 1.061 355 A CA -0.521 51.566 52.037 0.085 0.000 0.690 355 A CB 2.179 21.188 19.000 0.015 0.000 1.287 355 A HN 0.613 nan 8.150 nan 0.000 0.402 356 T N -1.246 113.420 114.554 0.186 0.000 2.762 356 T HA 0.633 4.984 4.350 0.002 0.000 0.301 356 T C 0.467 175.177 174.700 0.017 0.000 1.299 356 T CA 0.651 62.783 62.100 0.053 0.000 1.005 356 T CB 1.353 70.169 68.868 -0.086 0.000 1.377 356 T HN 1.649 nan 8.240 nan 0.000 0.504 357 T N -1.983 112.555 114.554 -0.026 0.000 3.043 357 T HA 0.331 4.682 4.350 0.002 0.000 0.272 357 T C 1.534 176.198 174.700 -0.060 0.000 0.990 357 T CA 0.721 62.800 62.100 -0.036 0.000 0.897 357 T CB 0.084 68.917 68.868 -0.058 0.000 1.111 357 T HN 0.744 nan 8.240 nan 0.000 0.529 358 G N 0.916 109.668 108.800 -0.081 0.000 3.088 358 G HA2 0.291 4.252 3.960 0.002 0.000 0.217 358 G HA3 0.291 4.252 3.960 0.002 0.000 0.217 358 G C 1.125 175.983 174.900 -0.070 0.000 1.159 358 G CA -0.241 44.800 45.100 -0.098 0.000 0.760 358 G HN 0.461 nan 8.290 nan 0.000 0.550 359 L N -0.721 120.462 121.223 -0.068 0.000 2.191 359 L HA 0.093 4.433 4.340 0.002 0.000 0.212 359 L C 1.490 178.238 176.870 -0.202 0.000 1.103 359 L CA 1.026 55.761 54.840 -0.175 0.000 0.769 359 L CB -0.061 41.855 42.059 -0.238 0.000 0.908 359 L HN 0.279 nan 8.230 nan 0.000 0.438 360 F N -2.225 117.840 119.950 0.192 0.000 2.688 360 F HA 0.132 4.660 4.527 0.002 0.000 0.310 360 F C 1.852 177.814 175.800 0.269 0.000 1.098 360 F CA -0.380 57.805 58.000 0.308 0.000 1.228 360 F CB 0.074 39.196 39.000 0.203 0.000 1.042 360 F HN -0.227 nan 8.300 nan 0.000 0.557 361 K N 0.733 121.248 120.400 0.191 0.000 2.001 361 K HA -0.181 4.140 4.320 0.002 0.000 0.214 361 K C 1.199 177.966 176.600 0.278 0.000 1.050 361 K CA 1.981 58.307 56.287 0.066 0.000 0.934 361 K CB -0.396 32.049 32.500 -0.091 0.000 0.718 361 K HN 0.215 nan 8.250 nan 0.000 0.443 362 D N 0.205 120.751 120.400 0.243 0.000 2.097 362 D HA -0.155 4.486 4.640 0.002 0.000 0.195 362 D C 1.769 178.264 176.300 0.325 0.000 0.989 362 D CA 0.839 54.974 54.000 0.225 0.000 0.827 362 D CB -0.452 40.439 40.800 0.151 0.000 0.966 362 D HN 0.126 nan 8.370 nan 0.000 0.456 363 F N 1.214 121.374 119.950 0.351 0.000 2.102 363 F HA -0.117 4.410 4.527 0.002 0.000 0.298 363 F C 2.179 178.271 175.800 0.485 0.000 1.105 363 F CA 1.171 59.454 58.000 0.471 0.000 1.239 363 F CB -0.129 39.283 39.000 0.685 0.000 0.991 363 F HN -0.134 nan 8.300 nan 0.000 0.474 364 I N 0.086 121.026 120.570 0.617 0.000 2.202 364 I HA -0.279 3.892 4.170 0.002 0.000 0.242 364 I C 2.058 178.357 176.117 0.302 0.000 1.091 364 I CA 1.411 62.992 61.300 0.468 0.000 1.368 364 I CB -0.674 37.693 38.000 0.611 0.000 1.058 364 I HN 0.081 nan 8.210 nan 0.000 0.410 365 D N 1.123 121.726 120.400 0.339 0.000 2.133 365 D HA -0.261 4.380 4.640 0.002 0.000 0.192 365 D C 2.023 178.384 176.300 0.103 0.000 1.001 365 D CA 1.476 55.607 54.000 0.219 0.000 0.844 365 D CB -0.280 40.646 40.800 0.210 0.000 0.944 365 D HN 0.291 nan 8.370 nan 0.000 0.447 366 K N -0.341 120.060 120.400 0.002 0.000 1.991 366 K HA -0.183 4.138 4.320 0.002 0.000 0.212 366 K C 2.276 178.720 176.600 -0.260 0.000 1.049 366 K CA 1.502 57.660 56.287 -0.215 0.000 0.932 366 K CB -0.348 31.898 32.500 -0.423 0.000 0.717 366 K HN 0.199 nan 8.250 nan 0.000 0.441 367 W N 0.704 121.950 121.300 -0.089 0.000 2.476 367 W HA -0.020 4.641 4.660 0.002 0.000 0.281 367 W C 2.334 178.833 176.519 -0.033 0.000 1.230 367 W CA 0.916 58.198 57.345 -0.105 0.000 1.287 367 W CB -0.287 29.015 29.460 -0.263 0.000 1.108 367 W HN 0.126 nan 8.180 nan 0.000 0.567 368 T N -0.228 114.443 114.554 0.194 0.000 2.720 368 T HA -0.321 4.030 4.350 0.002 0.000 0.268 368 T C 1.345 176.094 174.700 0.081 0.000 1.037 368 T CA 1.696 63.865 62.100 0.115 0.000 1.144 368 T CB -0.701 68.210 68.868 0.073 0.000 0.864 368 T HN 0.212 nan 8.240 nan 0.000 0.444 369 Y N 1.450 121.745 120.300 -0.007 0.000 2.163 369 Y HA -0.065 4.486 4.550 0.002 0.000 0.288 369 Y C 2.067 177.947 175.900 -0.034 0.000 1.136 369 Y CA 0.966 59.046 58.100 -0.033 0.000 1.147 369 Y CB -0.405 38.018 38.460 -0.062 0.000 0.987 369 Y HN 0.146 nan 8.280 nan 0.000 0.509 370 I N 0.511 121.126 120.570 0.076 0.000 2.163 370 I HA -0.362 3.809 4.170 0.002 0.000 0.243 370 I C 2.594 178.701 176.117 -0.017 0.000 1.085 370 I CA 1.939 63.252 61.300 0.022 0.000 1.347 370 I CB -0.502 37.534 38.000 0.060 0.000 1.044 370 I HN 0.211 nan 8.210 nan 0.000 0.408 371 K N 0.535 120.958 120.400 0.039 0.000 2.063 371 K HA -0.193 4.128 4.320 0.002 0.000 0.208 371 K C 2.088 178.642 176.600 -0.077 0.000 1.048 371 K CA 2.002 58.292 56.287 0.005 0.000 0.928 371 K CB -0.097 32.426 32.500 0.037 0.000 0.713 371 K HN 0.217 nan 8.250 nan 0.000 0.442 372 T N 0.089 114.560 114.554 -0.137 0.000 2.737 372 T HA -0.112 4.239 4.350 0.002 0.000 0.265 372 T C 1.722 176.287 174.700 -0.226 0.000 1.038 372 T CA 1.933 63.926 62.100 -0.179 0.000 1.144 372 T CB -0.286 68.455 68.868 -0.212 0.000 0.866 372 T HN 0.587 nan 8.240 nan 0.000 0.434 373 T N -0.599 113.749 114.554 -0.344 0.000 3.129 373 T HA 0.242 4.593 4.350 0.002 0.000 0.251 373 T C 0.797 175.399 174.700 -0.163 0.000 1.117 373 T CA -0.248 61.671 62.100 -0.302 0.000 1.034 373 T CB 0.035 68.624 68.868 -0.466 0.000 0.968 373 T HN 0.061 nan 8.240 nan 0.000 0.526 374 S N 1.004 116.627 115.700 -0.128 0.000 2.718 374 S HA 0.673 5.144 4.470 0.002 0.000 0.300 374 S C -0.585 173.967 174.600 -0.080 0.000 1.117 374 S CA -0.897 57.255 58.200 -0.081 0.000 1.002 374 S CB 1.562 64.730 63.200 -0.053 0.000 1.092 374 S HN 0.344 nan 8.310 nan 0.000 0.542 375 E N -0.067 120.089 120.200 -0.075 0.000 2.369 375 E HA 0.601 4.952 4.350 0.002 0.000 0.270 375 E C 0.620 177.157 176.600 -0.106 0.000 0.909 375 E CA -0.310 56.041 56.400 -0.081 0.000 0.775 375 E CB 1.528 31.191 29.700 -0.062 0.000 1.270 375 E HN 0.818 nan 8.360 nan 0.000 0.445 376 G N 1.609 110.334 108.800 -0.126 0.000 2.611 376 G HA2 -0.407 3.554 3.960 0.002 0.000 0.301 376 G HA3 -0.407 3.554 3.960 0.002 0.000 0.301 376 G C 1.040 175.735 174.900 -0.341 0.000 1.233 376 G CA 1.673 46.669 45.100 -0.175 0.000 0.993 376 G HN 0.754 nan 8.290 nan 0.000 0.553 377 A N -0.447 122.127 122.820 -0.411 0.000 1.869 377 A HA -0.083 4.238 4.320 0.002 0.000 0.218 377 A C 2.642 179.917 177.584 -0.515 0.000 1.203 377 A CA 3.123 54.689 52.037 -0.785 0.000 0.638 377 A CB -0.626 18.224 19.000 -0.250 0.000 0.831 377 A HN 1.119 nan 8.150 nan 0.000 0.450 378 I N -0.629 119.812 120.570 -0.215 0.000 2.264 378 I HA -0.284 3.887 4.170 0.002 0.000 0.248 378 I C 2.542 178.609 176.117 -0.083 0.000 1.111 378 I CA 1.964 63.213 61.300 -0.086 0.000 1.382 378 I CB -0.263 37.733 38.000 -0.008 0.000 1.060 378 I HN 0.446 nan 8.210 nan 0.000 0.418 379 K N 0.549 120.870 120.400 -0.132 0.000 2.057 379 K HA -0.218 4.103 4.320 0.002 0.000 0.207 379 K C 2.240 178.762 176.600 -0.130 0.000 1.049 379 K CA 1.244 57.469 56.287 -0.102 0.000 0.931 379 K CB 0.084 32.517 32.500 -0.111 0.000 0.714 379 K HN 0.187 nan 8.250 nan 0.000 0.440 380 Q N 0.718 120.360 119.800 -0.263 0.000 2.084 380 Q HA -0.131 4.209 4.340 0.002 0.000 0.202 380 Q C 2.237 178.171 176.000 -0.109 0.000 0.978 380 Q CA 1.294 56.951 55.803 -0.243 0.000 0.844 380 Q CB -0.323 28.123 28.738 -0.488 0.000 0.898 380 Q HN 0.393 nan 8.270 nan 0.000 0.426 381 L N 0.166 121.307 121.223 -0.138 0.000 2.141 381 L HA -0.112 4.229 4.340 0.002 0.000 0.209 381 L C 2.423 179.195 176.870 -0.163 0.000 1.094 381 L CA 0.876 55.676 54.840 -0.067 0.000 0.763 381 L CB -0.658 41.386 42.059 -0.025 0.000 0.908 381 L HN 0.124 nan 8.230 nan 0.000 0.437 382 A N 0.513 123.304 122.820 -0.048 0.000 1.865 382 A HA -0.240 4.081 4.320 0.002 0.000 0.217 382 A C 2.333 179.881 177.584 -0.061 0.000 1.191 382 A CA 1.824 53.877 52.037 0.027 0.000 0.623 382 A CB -0.387 18.755 19.000 0.237 0.000 0.826 382 A HN 0.319 nan 8.150 nan 0.000 0.444 383 K N -0.999 119.394 120.400 -0.011 0.000 2.063 383 K HA -0.137 4.183 4.320 0.002 0.000 0.208 383 K C 1.918 178.537 176.600 0.031 0.000 1.048 383 K CA 1.363 57.666 56.287 0.027 0.000 0.928 383 K CB -0.408 32.118 32.500 0.044 0.000 0.713 383 K HN 0.358 nan 8.250 nan 0.000 0.442 384 L N 1.180 122.415 121.223 0.019 0.000 1.994 384 L HA -0.166 4.175 4.340 0.002 0.000 0.208 384 L C 2.207 179.036 176.870 -0.068 0.000 1.071 384 L CA 1.718 56.579 54.840 0.034 0.000 0.745 384 L CB -0.384 41.717 42.059 0.071 0.000 0.892 384 L HN 0.196 nan 8.230 nan 0.000 0.431 385 M N -1.290 118.151 119.600 -0.265 0.000 2.149 385 M HA -0.236 4.245 4.480 0.002 0.000 0.261 385 M C 2.351 178.616 176.300 -0.057 0.000 1.064 385 M CA 1.774 56.852 55.300 -0.370 0.000 1.102 385 M CB -1.057 30.795 32.600 -1.247 0.000 1.369 385 M HN 0.299 nan 8.290 nan 0.000 0.408 386 L N -0.103 121.095 121.223 -0.041 0.000 2.072 386 L HA -0.177 4.164 4.340 0.002 0.000 0.205 386 L C 1.948 178.941 176.870 0.205 0.000 1.079 386 L CA 0.867 55.811 54.840 0.175 0.000 0.752 386 L CB -0.562 41.579 42.059 0.136 0.000 0.906 386 L HN 0.309 nan 8.230 nan 0.000 0.436 387 N N -1.164 117.623 118.700 0.145 0.000 2.463 387 N HA -0.035 4.706 4.740 0.002 0.000 0.181 387 N C 1.328 176.920 175.510 0.137 0.000 1.078 387 N CA 0.603 53.759 53.050 0.176 0.000 0.902 387 N CB 0.337 38.924 38.487 0.167 0.000 0.970 387 N HN 0.126 nan 8.380 nan 0.000 0.451 388 S N 0.254 115.999 115.700 0.075 0.000 2.554 388 S HA 0.165 4.636 4.470 0.002 0.000 0.226 388 S C 1.419 175.985 174.600 -0.056 0.000 0.980 388 S CA -0.392 57.801 58.200 -0.011 0.000 0.939 388 S CB 0.530 63.714 63.200 -0.026 0.000 0.832 388 S HN 0.092 nan 8.310 nan 0.000 0.486 389 L N 1.848 123.071 121.223 0.000 0.000 2.034 389 L HA 0.083 4.424 4.340 0.002 0.000 0.203 389 L C 2.113 178.947 176.870 -0.060 0.000 1.074 389 L CA 1.762 56.558 54.840 -0.073 0.000 0.748 389 L CB -1.118 40.885 42.059 -0.093 0.000 0.905 389 L HN 0.492 nan 8.230 nan 0.000 0.439 390 Y N -0.612 119.683 120.300 -0.007 0.000 2.224 390 Y HA 0.026 4.577 4.550 0.002 0.000 0.289 390 Y C 2.063 178.039 175.900 0.128 0.000 1.146 390 Y CA 1.384 59.542 58.100 0.097 0.000 1.182 390 Y CB -1.526 36.886 38.460 -0.080 0.000 0.983 390 Y HN 0.092 nan 8.280 nan 0.000 0.524 391 G N 1.060 109.282 108.800 -0.964 0.000 2.470 391 G HA2 -0.200 3.761 3.960 0.002 0.000 0.220 391 G HA3 -0.200 3.761 3.960 0.002 0.000 0.220 391 G C 1.643 176.384 174.900 -0.265 0.000 1.121 391 G CA 0.561 45.253 45.100 -0.680 0.000 0.766 391 G HN 0.239 nan 8.290 nan 0.000 0.553 392 K N -0.018 120.224 120.400 -0.264 0.000 2.283 392 K HA 0.035 4.356 4.320 0.002 0.000 0.202 392 K C 1.916 178.344 176.600 -0.287 0.000 1.048 392 K CA 0.342 56.465 56.287 -0.273 0.000 0.948 392 K CB -0.353 31.939 32.500 -0.347 0.000 0.742 392 K HN 0.428 nan 8.250 nan 0.000 0.458 393 F N 0.637 120.523 119.950 -0.107 0.000 2.206 393 F HA -0.072 4.455 4.527 0.002 0.000 0.298 393 F C 2.020 177.740 175.800 -0.134 0.000 1.090 393 F CA 0.975 58.930 58.000 -0.076 0.000 1.323 393 F CB -0.284 38.685 39.000 -0.053 0.000 1.028 393 F HN -0.070 nan 8.300 nan 0.000 0.492 394 A N -0.709 122.067 122.820 -0.073 0.000 2.337 394 A HA 0.157 4.478 4.320 0.002 0.000 0.227 394 A C 0.963 178.472 177.584 -0.125 0.000 1.259 394 A CA -0.114 51.772 52.037 -0.253 0.000 0.870 394 A CB -0.858 17.689 19.000 -0.754 0.000 0.927 394 A HN 0.055 nan 8.150 nan 0.000 0.497 395 S N 1.746 117.399 115.700 -0.080 0.000 3.225 395 S HA -0.097 4.374 4.470 0.002 0.000 0.378 395 S C 0.424 174.998 174.600 -0.043 0.000 1.190 395 S CA 0.141 58.306 58.200 -0.057 0.000 1.104 395 S CB -0.626 62.535 63.200 -0.065 0.000 0.795 395 S HN 0.741 nan 8.310 nan 0.000 0.517 396 N N 4.236 122.921 118.700 -0.025 0.000 2.454 396 N HA 0.115 4.856 4.740 0.002 0.000 0.254 396 N C -1.431 174.064 175.510 -0.026 0.000 1.228 396 N CA -1.331 51.705 53.050 -0.023 0.000 0.900 396 N CB 0.672 39.158 38.487 -0.001 0.000 1.089 396 N HN 0.151 nan 8.380 nan 0.000 0.449 397 P HA -0.006 nan 4.420 nan 0.000 0.227 397 P C -0.600 176.689 177.300 -0.018 0.000 1.161 397 P CA 0.569 63.655 63.100 -0.023 0.000 0.788 397 P CB 0.079 31.764 31.700 -0.025 0.000 0.822 398 D N 1.028 121.417 120.400 -0.017 0.000 2.367 398 D HA 0.011 4.652 4.640 0.002 0.000 0.255 398 D C 0.772 177.066 176.300 -0.010 0.000 1.300 398 D CA -0.016 53.977 54.000 -0.011 0.000 0.959 398 D CB 0.270 41.066 40.800 -0.007 0.000 1.064 398 D HN -0.068 nan 8.370 nan 0.000 0.509 399 V N 1.613 121.519 119.914 -0.012 0.000 3.252 399 V HA 0.246 4.367 4.120 0.002 0.000 0.350 399 V C 0.605 176.695 176.094 -0.006 0.000 1.329 399 V CA -0.559 61.731 62.300 -0.016 0.000 1.258 399 V CB -0.820 30.985 31.823 -0.029 0.000 1.208 399 V HN 0.309 nan 8.190 nan 0.000 0.462 400 T N 2.543 117.096 114.554 -0.001 0.000 2.867 400 T HA 0.494 4.845 4.350 0.002 0.000 0.297 400 T C 0.779 175.478 174.700 -0.002 0.000 0.989 400 T CA 0.859 62.960 62.100 0.002 0.000 1.159 400 T CB 0.967 69.835 68.868 -0.000 0.000 0.928 400 T HN 0.758 nan 8.240 nan 0.000 0.538 401 G N 2.266 111.065 108.800 -0.001 0.000 2.705 401 G HA2 0.599 4.560 3.960 0.002 0.000 0.299 401 G HA3 0.599 4.560 3.960 0.002 0.000 0.299 401 G C -0.815 174.055 174.900 -0.050 0.000 1.315 401 G CA -0.896 44.193 45.100 -0.019 0.000 1.045 401 G HN 0.567 nan 8.290 nan 0.000 0.517 402 K N -0.619 119.727 120.400 -0.090 0.000 2.159 402 K HA 0.522 4.843 4.320 0.002 0.000 0.266 402 K C -0.705 175.833 176.600 -0.104 0.000 0.975 402 K CA -0.419 55.819 56.287 -0.083 0.000 0.865 402 K CB 2.028 34.421 32.500 -0.178 0.000 1.087 402 K HN 0.170 nan 8.250 nan 0.000 0.446 403 V N 5.398 125.206 119.914 -0.177 0.000 2.427 403 V HA 0.320 4.441 4.120 0.002 0.000 0.286 403 V C -2.027 173.932 176.094 -0.224 0.000 1.034 403 V CA -1.997 59.978 62.300 -0.542 0.000 0.893 403 V CB 1.055 32.329 31.823 -0.915 0.000 0.982 403 V HN 0.753 nan 8.190 nan 0.000 0.452 404 P HA 0.414 nan 4.420 nan 0.000 0.282 404 P C -1.549 175.660 177.300 -0.152 0.000 1.249 404 P CA -0.121 62.784 63.100 -0.324 0.000 0.806 404 P CB 0.997 32.614 31.700 -0.138 0.000 0.984 405 Y N -0.621 119.462 120.300 -0.363 0.000 2.638 405 Y HA 0.561 5.112 4.550 0.002 0.000 0.335 405 Y C -1.741 174.051 175.900 -0.180 0.000 1.155 405 Y CA -1.497 56.489 58.100 -0.190 0.000 1.046 405 Y CB 0.771 39.134 38.460 -0.161 0.000 1.303 405 Y HN 0.093 nan 8.280 nan 0.000 0.460 406 L N 3.837 124.980 121.223 -0.133 0.000 2.276 406 L HA 0.430 4.771 4.340 0.002 0.000 0.286 406 L C -0.011 176.770 176.870 -0.148 0.000 1.061 406 L CA -0.697 54.020 54.840 -0.204 0.000 0.807 406 L CB 1.478 43.499 42.059 -0.064 0.000 1.177 406 L HN 0.763 nan 8.230 nan 0.000 0.429 407 K N 1.509 121.753 120.400 -0.260 0.000 2.140 407 K HA 0.014 4.335 4.320 0.002 0.000 0.237 407 K C 0.901 177.496 176.600 -0.009 0.000 1.045 407 K CA -0.308 55.921 56.287 -0.096 0.000 0.896 407 K CB 0.775 33.189 32.500 -0.143 0.000 1.122 407 K HN 0.493 nan 8.250 nan 0.000 0.503 408 E N 1.059 121.273 120.200 0.024 0.000 2.097 408 E HA -0.267 4.083 4.350 0.002 0.000 0.196 408 E C 1.232 177.829 176.600 -0.005 0.000 1.000 408 E CA 1.998 58.408 56.400 0.017 0.000 0.804 408 E CB 0.008 29.720 29.700 0.021 0.000 0.740 408 E HN 0.561 nan 8.360 nan 0.000 0.454 409 N N -0.946 117.743 118.700 -0.019 0.000 2.461 409 N HA 0.031 4.772 4.740 0.002 0.000 0.188 409 N C 1.150 176.637 175.510 -0.038 0.000 1.134 409 N CA 1.108 54.143 53.050 -0.025 0.000 0.878 409 N CB 0.578 39.049 38.487 -0.026 0.000 0.972 409 N HN 0.297 nan 8.380 nan 0.000 0.456 410 G N -1.237 107.532 108.800 -0.051 0.000 2.234 410 G HA2 -0.195 3.766 3.960 0.002 0.000 0.235 410 G HA3 -0.195 3.766 3.960 0.002 0.000 0.235 410 G C 0.326 175.166 174.900 -0.099 0.000 0.997 410 G CA 0.166 45.229 45.100 -0.062 0.000 0.623 410 G HN 0.798 nan 8.290 nan 0.000 0.514 411 A N 0.299 123.050 122.820 -0.114 0.000 2.406 411 A HA 0.652 4.973 4.320 0.002 0.000 0.243 411 A C 0.470 177.912 177.584 -0.236 0.000 1.082 411 A CA 0.464 52.409 52.037 -0.153 0.000 0.786 411 A CB 0.526 19.450 19.000 -0.127 0.000 1.029 411 A HN 1.561 nan 8.150 nan 0.000 0.495 412 L N 1.339 122.404 121.223 -0.263 0.000 2.380 412 L HA 0.618 4.959 4.340 0.002 0.000 0.273 412 L C 0.552 177.106 176.870 -0.525 0.000 1.138 412 L CA 0.990 55.590 54.840 -0.400 0.000 0.832 412 L CB 0.675 42.550 42.059 -0.307 0.000 1.124 412 L HN 0.800 nan 8.230 nan 0.000 0.454 413 G N 3.261 111.514 108.800 -0.911 0.000 2.730 413 G HA2 0.693 4.654 3.960 0.002 0.000 0.289 413 G HA3 0.693 4.654 3.960 0.002 0.000 0.289 413 G C -1.787 172.480 174.900 -1.055 0.000 1.341 413 G CA -0.509 44.060 45.100 -0.885 0.000 0.932 413 G HN 0.415 nan 8.290 nan 0.000 0.481 414 F N -0.580 119.364 119.950 -0.009 0.000 2.578 414 F HA 0.620 5.147 4.527 0.002 0.000 0.311 414 F C 0.461 176.390 175.800 0.215 0.000 1.094 414 F CA -0.854 57.222 58.000 0.127 0.000 0.923 414 F CB 2.626 41.633 39.000 0.012 0.000 1.230 414 F HN 0.157 nan 8.300 nan 0.000 0.450 415 R N 1.443 122.104 120.500 0.268 0.000 2.832 415 R HA 0.617 4.958 4.340 0.002 0.000 0.271 415 R C -1.270 175.040 176.300 0.017 0.000 0.996 415 R CA -1.391 54.749 56.100 0.067 0.000 0.977 415 R CB 2.303 32.537 30.300 -0.110 0.000 1.168 415 R HN 0.523 nan 8.270 nan 0.000 0.482 416 L N 1.094 122.312 121.223 -0.008 0.000 2.485 416 L HA 0.192 4.533 4.340 0.002 0.000 0.275 416 L C 0.550 177.381 176.870 -0.066 0.000 1.207 416 L CA 0.864 55.687 54.840 -0.029 0.000 0.855 416 L CB 0.843 42.891 42.059 -0.018 0.000 1.114 416 L HN 0.779 nan 8.230 nan 0.000 0.485 417 G N 2.842 111.601 108.800 -0.068 0.000 2.531 417 G HA2 0.291 4.252 3.960 0.002 0.000 0.281 417 G HA3 0.291 4.252 3.960 0.002 0.000 0.281 417 G C -0.557 174.327 174.900 -0.026 0.000 1.382 417 G CA -0.639 44.416 45.100 -0.075 0.000 1.045 417 G HN 0.577 nan 8.290 nan 0.000 0.533 418 E N 0.527 120.730 120.200 0.006 0.000 2.404 418 E HA 0.066 4.417 4.350 0.002 0.000 0.261 418 E C 0.267 176.874 176.600 0.012 0.000 1.074 418 E CA -0.070 56.339 56.400 0.015 0.000 0.917 418 E CB 0.844 30.565 29.700 0.035 0.000 0.965 418 E HN 0.496 nan 8.360 nan 0.000 0.433 419 E N 1.469 121.673 120.200 0.007 0.000 2.417 419 E HA -0.024 4.327 4.350 0.002 0.000 0.261 419 E C -0.607 175.999 176.600 0.009 0.000 1.000 419 E CA 0.582 56.985 56.400 0.005 0.000 0.919 419 E CB 0.460 30.162 29.700 0.003 0.000 0.955 419 E HN 0.294 nan 8.360 nan 0.000 0.455 420 E N 2.272 122.477 120.200 0.008 0.000 2.292 420 E HA 0.295 4.646 4.350 0.002 0.000 0.272 420 E C -1.541 175.060 176.600 0.002 0.000 0.881 420 E CA -0.511 55.895 56.400 0.009 0.000 0.754 420 E CB 2.148 31.858 29.700 0.016 0.000 1.201 420 E HN 0.336 nan 8.360 nan 0.000 0.425 421 T N 2.459 117.014 114.554 0.001 0.000 2.912 421 T HA 0.533 4.884 4.350 0.002 0.000 0.299 421 T C -1.543 173.156 174.700 -0.002 0.000 1.052 421 T CA -0.747 61.351 62.100 -0.003 0.000 0.996 421 T CB 0.770 69.637 68.868 -0.003 0.000 1.070 421 T HN 0.491 nan 8.240 nan 0.000 0.465 422 K N 2.568 122.966 120.400 -0.005 0.000 2.352 422 K HA 0.715 5.036 4.320 0.002 0.000 0.240 422 K C -1.182 175.421 176.600 0.006 0.000 1.017 422 K CA -0.959 55.328 56.287 0.000 0.000 0.851 422 K CB 1.164 33.660 32.500 -0.006 0.000 1.261 422 K HN 0.361 nan 8.250 nan 0.000 0.451 423 D N 2.389 122.800 120.400 0.019 0.000 2.443 423 D HA 0.137 4.778 4.640 0.002 0.000 0.239 423 D C -2.273 174.050 176.300 0.038 0.000 1.136 423 D CA -0.514 53.507 54.000 0.035 0.000 0.879 423 D CB 0.350 41.184 40.800 0.057 0.000 1.195 423 D HN 0.286 nan 8.370 nan 0.000 0.443 424 P HA -0.015 nan 4.420 nan 0.000 0.271 424 P C 0.475 177.838 177.300 0.105 0.000 1.216 424 P CA -0.331 62.796 63.100 0.044 0.000 0.776 424 P CB 0.834 32.549 31.700 0.026 0.000 0.881 425 V N 2.058 122.036 119.914 0.107 0.000 2.239 425 V HA -0.111 4.010 4.120 0.002 0.000 0.236 425 V C 0.377 176.672 176.094 0.335 0.000 1.040 425 V CA 1.507 63.923 62.300 0.193 0.000 0.996 425 V CB -0.883 30.997 31.823 0.095 0.000 0.640 425 V HN 0.569 nan 8.190 nan 0.000 0.456 426 Y N -0.864 119.524 120.300 0.146 0.000 2.326 426 Y HA 0.242 4.793 4.550 0.002 0.000 0.320 426 Y C 0.837 176.809 175.900 0.119 0.000 1.183 426 Y CA -0.290 57.910 58.100 0.168 0.000 1.472 426 Y CB 0.623 39.210 38.460 0.212 0.000 1.213 426 Y HN 0.102 nan 8.280 nan 0.000 0.449 427 T N 4.155 118.593 114.554 -0.193 0.000 2.746 427 T HA -0.058 4.293 4.350 0.002 0.000 0.267 427 T C -1.052 173.484 174.700 -0.274 0.000 1.039 427 T CA 1.799 63.760 62.100 -0.231 0.000 1.142 427 T CB -0.524 68.204 68.868 -0.233 0.000 0.866 427 T HN 0.411 nan 8.240 nan 0.000 0.444 428 P HA -0.051 nan 4.420 nan 0.000 0.218 428 P C 1.602 178.861 177.300 -0.068 0.000 1.146 428 P CA 0.881 63.793 63.100 -0.313 0.000 0.813 428 P CB -0.121 31.159 31.700 -0.700 0.000 0.778 429 M N -1.193 118.403 119.600 -0.008 0.000 2.117 429 M HA -0.059 4.422 4.480 0.002 0.000 0.262 429 M C 2.178 178.486 176.300 0.013 0.000 1.065 429 M CA 2.056 57.354 55.300 -0.003 0.000 1.114 429 M CB -1.900 30.475 32.600 -0.375 0.000 1.361 429 M HN -0.012 nan 8.290 nan 0.000 0.408 430 G N -0.418 108.370 108.800 -0.021 0.000 2.459 430 G HA2 -0.159 3.802 3.960 0.002 0.000 0.217 430 G HA3 -0.159 3.802 3.960 0.002 0.000 0.217 430 G C 1.587 176.590 174.900 0.171 0.000 1.183 430 G CA 1.083 46.191 45.100 0.013 0.000 0.776 430 G HN 0.336 nan 8.290 nan 0.000 0.552 431 V N 0.212 120.166 119.914 0.067 0.000 2.278 431 V HA -0.231 3.890 4.120 0.002 0.000 0.251 431 V C 2.531 178.609 176.094 -0.027 0.000 1.062 431 V CA 2.070 64.436 62.300 0.109 0.000 1.038 431 V CB -0.575 31.222 31.823 -0.043 0.000 0.646 431 V HN 0.346 nan 8.190 nan 0.000 0.447 432 F N -1.158 118.795 119.950 0.005 0.000 2.335 432 F HA 0.090 4.618 4.527 0.002 0.000 0.296 432 F C 2.044 177.926 175.800 0.138 0.000 1.091 432 F CA 0.989 58.991 58.000 0.003 0.000 1.399 432 F CB -0.266 38.738 39.000 0.006 0.000 1.067 432 F HN 0.044 nan 8.300 nan 0.000 0.520 433 I N -0.204 120.537 120.570 0.285 0.000 2.202 433 I HA -0.288 3.883 4.170 0.002 0.000 0.242 433 I C 2.607 178.851 176.117 0.213 0.000 1.091 433 I CA 1.876 63.308 61.300 0.220 0.000 1.368 433 I CB -0.645 37.384 38.000 0.049 0.000 1.058 433 I HN 0.197 nan 8.210 nan 0.000 0.410 434 T N -0.969 113.695 114.554 0.184 0.000 2.821 434 T HA -0.049 4.302 4.350 0.002 0.000 0.267 434 T C 1.990 176.774 174.700 0.140 0.000 1.046 434 T CA 0.846 63.075 62.100 0.215 0.000 1.139 434 T CB -0.493 68.488 68.868 0.190 0.000 0.871 434 T HN 0.304 nan 8.240 nan 0.000 0.454 435 A N 1.149 123.984 122.820 0.025 0.000 1.851 435 A HA -0.042 4.278 4.320 0.002 0.000 0.216 435 A C 2.152 179.697 177.584 -0.065 0.000 1.195 435 A CA 1.540 53.496 52.037 -0.135 0.000 0.622 435 A CB -1.573 17.166 19.000 -0.433 0.000 0.831 435 A HN 0.741 nan 8.150 nan 0.000 0.444 436 W N -0.459 120.866 121.300 0.041 0.000 2.342 436 W HA -0.107 4.554 4.660 0.002 0.000 0.297 436 W C 2.789 179.350 176.519 0.070 0.000 1.213 436 W CA 1.208 58.574 57.345 0.034 0.000 1.251 436 W CB -0.084 29.385 29.460 0.015 0.000 1.136 436 W HN 0.450 nan 8.180 nan 0.000 0.526 437 A N 0.221 123.202 122.820 0.269 0.000 1.873 437 A HA -0.194 4.127 4.320 0.002 0.000 0.215 437 A C 1.889 179.536 177.584 0.105 0.000 1.186 437 A CA 1.756 53.844 52.037 0.085 0.000 0.616 437 A CB -0.841 18.122 19.000 -0.062 0.000 0.823 437 A HN 0.278 nan 8.150 nan 0.000 0.442 438 R N -2.005 118.571 120.500 0.127 0.000 2.091 438 R HA -0.186 4.155 4.340 0.002 0.000 0.238 438 R C 2.092 178.403 176.300 0.019 0.000 1.136 438 R CA 1.886 58.035 56.100 0.082 0.000 0.959 438 R CB -0.508 29.837 30.300 0.074 0.000 0.856 438 R HN 0.711 nan 8.270 nan 0.000 0.437 439 Y N 0.765 121.037 120.300 -0.047 0.000 2.097 439 Y HA -0.266 4.285 4.550 0.002 0.000 0.282 439 Y C 2.149 178.073 175.900 0.040 0.000 1.152 439 Y CA 2.292 60.371 58.100 -0.034 0.000 1.136 439 Y CB -0.408 38.070 38.460 0.030 0.000 0.975 439 Y HN 0.011 nan 8.280 nan 0.000 0.498 440 T N -0.529 114.243 114.554 0.364 0.000 2.759 440 T HA -0.185 4.166 4.350 0.002 0.000 0.269 440 T C 1.665 176.521 174.700 0.259 0.000 1.042 440 T CA 1.954 64.230 62.100 0.293 0.000 1.140 440 T CB -0.527 68.457 68.868 0.193 0.000 0.864 440 T HN 0.443 nan 8.240 nan 0.000 0.455 441 T N 1.707 116.381 114.554 0.201 0.000 2.809 441 T HA 0.167 4.518 4.350 0.002 0.000 0.260 441 T C 2.025 176.731 174.700 0.010 0.000 1.039 441 T CA 0.589 62.866 62.100 0.296 0.000 1.141 441 T CB -0.285 68.754 68.868 0.286 0.000 0.869 441 T HN 0.288 nan 8.240 nan 0.000 0.437 442 I N 1.983 122.387 120.570 -0.276 0.000 2.179 442 I HA -0.209 3.962 4.170 0.002 0.000 0.242 442 I C 2.973 178.898 176.117 -0.321 0.000 1.088 442 I CA 1.670 62.641 61.300 -0.549 0.000 1.357 442 I CB -0.737 36.732 38.000 -0.884 0.000 1.051 442 I HN 0.417 nan 8.210 nan 0.000 0.409 443 T N -0.728 113.635 114.554 -0.319 0.000 2.821 443 T HA -0.089 4.262 4.350 0.002 0.000 0.267 443 T C 1.992 176.584 174.700 -0.180 0.000 1.046 443 T CA 0.955 62.897 62.100 -0.263 0.000 1.139 443 T CB -0.501 68.106 68.868 -0.434 0.000 0.871 443 T HN 0.339 nan 8.240 nan 0.000 0.454 444 A N 2.318 125.047 122.820 -0.152 0.000 1.851 444 A HA 0.262 4.583 4.320 0.002 0.000 0.216 444 A C 2.912 180.334 177.584 -0.270 0.000 1.195 444 A CA 2.240 54.124 52.037 -0.255 0.000 0.622 444 A CB -1.592 17.163 19.000 -0.408 0.000 0.831 444 A HN 0.794 nan 8.150 nan 0.000 0.444 445 A N -1.252 121.452 122.820 -0.193 0.000 1.908 445 A HA -0.255 4.066 4.320 0.002 0.000 0.218 445 A C 2.158 179.719 177.584 -0.038 0.000 1.181 445 A CA 2.359 54.344 52.037 -0.087 0.000 0.627 445 A CB -0.598 18.420 19.000 0.031 0.000 0.818 445 A HN 0.538 nan 8.150 nan 0.000 0.445 446 Q N -0.064 119.697 119.800 -0.065 0.000 2.096 446 Q HA -0.090 4.251 4.340 0.002 0.000 0.204 446 Q C 2.055 177.994 176.000 -0.102 0.000 0.982 446 Q CA 2.270 58.035 55.803 -0.063 0.000 0.850 446 Q CB -0.750 27.942 28.738 -0.078 0.000 0.901 446 Q HN 0.580 nan 8.270 nan 0.000 0.422 447 A N -1.041 121.702 122.820 -0.128 0.000 1.972 447 A HA -0.149 4.172 4.320 0.002 0.000 0.219 447 A C 1.855 179.377 177.584 -0.103 0.000 1.169 447 A CA 1.469 53.428 52.037 -0.131 0.000 0.635 447 A CB -0.582 18.326 19.000 -0.154 0.000 0.810 447 A HN 0.520 nan 8.150 nan 0.000 0.446 448 C N -1.275 117.966 119.300 -0.099 0.000 2.492 448 C HA 0.297 4.758 4.460 0.002 0.000 0.317 448 C C 1.666 176.656 174.990 0.001 0.000 1.347 448 C CA -0.600 58.374 59.018 -0.075 0.000 1.759 448 C CB -2.600 25.061 27.740 -0.132 0.000 2.127 448 C HN 0.658 nan 8.230 nan 0.000 0.579 449 Y N 2.616 122.860 120.300 -0.092 0.000 2.151 449 Y HA -0.255 4.295 4.550 0.001 0.000 0.284 449 Y C 2.029 177.933 175.900 0.006 0.000 1.166 449 Y CA 2.128 60.197 58.100 -0.050 0.000 1.163 449 Y CB -0.272 38.102 38.460 -0.143 0.000 0.974 449 Y HN 0.305 nan 8.280 nan 0.000 0.511 450 D N -0.118 120.281 120.400 -0.001 0.000 2.339 450 D HA -0.276 4.365 4.640 0.002 0.000 0.189 450 D C 1.715 177.983 176.300 -0.053 0.000 1.022 450 D CA 2.381 56.357 54.000 -0.040 0.000 0.884 450 D CB -0.146 40.651 40.800 -0.004 0.000 0.916 450 D HN 0.574 nan 8.370 nan 0.000 0.453 451 R N -1.155 119.322 120.500 -0.037 0.000 2.487 451 R HA 0.217 4.558 4.340 0.002 0.000 0.272 451 R C 0.461 176.746 176.300 -0.025 0.000 0.928 451 R CA -0.598 55.499 56.100 -0.004 0.000 1.077 451 R CB 0.659 30.948 30.300 -0.020 0.000 1.265 451 R HN 0.077 nan 8.270 nan 0.000 0.537 452 I N 1.899 122.459 120.570 -0.016 0.000 2.598 452 I HA -0.012 4.159 4.170 0.002 0.000 0.284 452 I C 1.001 177.107 176.117 -0.019 0.000 1.140 452 I CA -0.003 61.308 61.300 0.019 0.000 1.420 452 I CB 0.534 38.611 38.000 0.127 0.000 1.387 452 I HN 0.050 nan 8.210 nan 0.000 0.553 453 I N 7.057 127.496 120.570 -0.218 0.000 2.899 453 I HA 0.118 4.289 4.170 0.002 0.000 0.257 453 I C -0.468 175.462 176.117 -0.312 0.000 1.115 453 I CA 0.103 61.095 61.300 -0.513 0.000 1.451 453 I CB -0.079 37.354 38.000 -0.945 0.000 1.251 453 I HN 0.548 nan 8.210 nan 0.000 0.456 454 Y N 0.431 120.508 120.300 -0.371 0.000 2.519 454 Y HA 0.529 5.080 4.550 0.002 0.000 0.336 454 Y C -1.385 174.443 175.900 -0.120 0.000 1.089 454 Y CA -1.633 56.237 58.100 -0.384 0.000 1.025 454 Y CB 1.567 39.595 38.460 -0.720 0.000 1.318 454 Y HN -0.052 nan 8.280 nan 0.000 0.452 455 C N 3.814 122.765 119.300 -0.581 0.000 2.561 455 C HA 0.650 5.111 4.460 0.002 0.000 0.319 455 C C -1.184 173.306 174.990 -0.832 0.000 1.198 455 C CA -0.558 58.207 59.018 -0.421 0.000 1.665 455 C CB 1.515 29.303 27.740 0.080 0.000 2.258 455 C HN 0.787 nan 8.230 nan 0.000 0.493 456 D N 0.797 120.972 120.400 -0.374 0.000 2.337 456 D HA 0.336 4.977 4.640 0.002 0.000 0.238 456 D C 0.664 177.003 176.300 0.065 0.000 1.331 456 D CA 0.309 54.201 54.000 -0.179 0.000 0.967 456 D CB 0.668 41.434 40.800 -0.056 0.000 1.382 456 D HN 0.801 nan 8.370 nan 0.000 0.549 457 T N 2.082 116.697 114.554 0.102 0.000 13.322 457 T HA -0.323 4.028 4.350 0.002 0.000 0.419 457 T C 0.709 175.481 174.700 0.120 0.000 1.441 457 T CA 1.937 64.122 62.100 0.142 0.000 2.359 457 T CB -1.184 67.775 68.868 0.152 0.000 2.804 457 T HN 0.569 nan 8.240 nan 0.000 0.600 458 D N 1.180 121.649 120.400 0.116 0.000 2.479 458 D HA 0.535 5.176 4.640 0.002 0.000 0.218 458 D C -0.013 176.445 176.300 0.264 0.000 1.177 458 D CA 0.116 54.156 54.000 0.067 0.000 0.830 458 D CB 0.484 41.250 40.800 -0.057 0.000 1.014 458 D HN 0.483 nan 8.370 nan 0.000 0.503 459 S N 0.403 116.330 115.700 0.379 0.000 2.521 459 S HA 0.722 5.193 4.470 0.002 0.000 0.295 459 S C -0.612 174.286 174.600 0.496 0.000 1.098 459 S CA -0.894 57.609 58.200 0.506 0.000 0.999 459 S CB 0.749 64.235 63.200 0.477 0.000 1.034 459 S HN 0.322 nan 8.310 nan 0.000 0.483 460 I N 1.803 122.682 120.570 0.514 0.000 2.545 460 I HA 0.603 4.774 4.170 0.002 0.000 0.292 460 I C -1.115 175.277 176.117 0.458 0.000 1.040 460 I CA -0.718 60.786 61.300 0.339 0.000 1.068 460 I CB 1.882 39.889 38.000 0.012 0.000 1.251 460 I HN 0.631 nan 8.210 nan 0.000 0.424 461 H N 6.644 125.799 119.070 0.142 0.000 2.587 461 H HA 0.582 5.139 4.556 0.001 0.000 0.325 461 H C -0.930 174.410 175.328 0.019 0.000 1.012 461 H CA -0.815 55.310 56.048 0.128 0.000 1.213 461 H CB 2.251 32.070 29.762 0.095 0.000 1.431 461 H HN 0.413 nan 8.280 nan 0.000 0.492 462 L N 2.442 123.740 121.223 0.126 0.000 2.330 462 L HA 0.338 4.679 4.340 0.002 0.000 0.271 462 L C 0.823 177.649 176.870 -0.074 0.000 1.013 462 L CA -1.038 53.804 54.840 0.004 0.000 0.816 462 L CB 1.995 44.082 42.059 0.048 0.000 1.287 462 L HN 0.614 nan 8.230 nan 0.000 0.435 463 T N -1.130 113.345 114.554 -0.131 0.000 2.868 463 T HA 0.601 4.952 4.350 0.002 0.000 0.292 463 T C 0.431 175.075 174.700 -0.093 0.000 1.028 463 T CA 0.159 62.189 62.100 -0.116 0.000 1.059 463 T CB 1.489 70.326 68.868 -0.052 0.000 0.991 463 T HN 1.121 nan 8.240 nan 0.000 0.531 464 G N 0.878 109.616 108.800 -0.105 0.000 2.795 464 G HA2 -0.002 3.959 3.960 0.002 0.000 0.664 464 G HA3 -0.002 3.959 3.960 0.002 0.000 0.664 464 G C 0.341 175.162 174.900 -0.132 0.000 1.381 464 G CA 0.214 45.261 45.100 -0.088 0.000 0.853 464 G HN 1.799 nan 8.290 nan 0.000 0.545 465 T N -2.860 111.633 114.554 -0.101 0.000 3.043 465 T HA 0.421 4.772 4.350 0.002 0.000 0.272 465 T C 0.290 174.928 174.700 -0.103 0.000 0.990 465 T CA 0.662 62.695 62.100 -0.112 0.000 0.897 465 T CB 0.598 69.416 68.868 -0.083 0.000 1.111 465 T HN 0.608 nan 8.240 nan 0.000 0.529 466 E N 1.566 121.721 120.200 -0.075 0.000 2.231 466 E HA 0.434 4.785 4.350 0.002 0.000 0.277 466 E C -0.259 176.316 176.600 -0.042 0.000 0.999 466 E CA -0.725 55.641 56.400 -0.058 0.000 0.827 466 E CB 2.131 31.810 29.700 -0.036 0.000 1.101 466 E HN 0.427 nan 8.360 nan 0.000 0.393 467 I N 4.279 124.833 120.570 -0.026 0.000 2.662 467 I HA -0.023 4.148 4.170 0.002 0.000 0.285 467 I C -1.905 174.200 176.117 -0.021 0.000 1.161 467 I CA -1.314 60.010 61.300 0.040 0.000 1.415 467 I CB -0.142 37.895 38.000 0.061 0.000 1.385 467 I HN 0.093 nan 8.210 nan 0.000 0.552 468 P HA -0.027 nan 4.420 nan 0.000 0.266 468 P C 0.375 177.621 177.300 -0.090 0.000 1.195 468 P CA -0.097 62.950 63.100 -0.089 0.000 0.768 468 P CB 0.605 32.222 31.700 -0.139 0.000 0.838 469 D N 1.317 121.678 120.400 -0.064 0.000 2.178 469 D HA -0.117 4.524 4.640 0.002 0.000 0.201 469 D C 1.720 177.981 176.300 -0.066 0.000 0.980 469 D CA 1.047 55.016 54.000 -0.051 0.000 0.842 469 D CB 0.244 41.023 40.800 -0.035 0.000 0.948 469 D HN 0.052 nan 8.370 nan 0.000 0.472 470 V N 1.641 121.502 119.914 -0.088 0.000 2.515 470 V HA -0.173 3.948 4.120 0.002 0.000 0.250 470 V C 2.033 178.057 176.094 -0.117 0.000 1.058 470 V CA 1.258 63.501 62.300 -0.094 0.000 1.064 470 V CB -0.197 31.564 31.823 -0.103 0.000 0.675 470 V HN 0.268 nan 8.190 nan 0.000 0.461 471 I N -4.242 116.223 120.570 -0.174 0.000 3.914 471 I HA 0.276 4.447 4.170 0.002 0.000 0.333 471 I C 1.756 177.794 176.117 -0.132 0.000 1.449 471 I CA 0.274 61.448 61.300 -0.210 0.000 1.135 471 I CB -0.328 37.408 38.000 -0.440 0.000 1.073 471 I HN -0.017 nan 8.210 nan 0.000 0.401 472 K N 1.352 121.709 120.400 -0.073 0.000 2.147 472 K HA -0.129 4.192 4.320 0.002 0.000 0.205 472 K C 1.062 177.691 176.600 0.048 0.000 1.049 472 K CA 1.554 57.836 56.287 -0.009 0.000 0.936 472 K CB 0.098 32.597 32.500 -0.002 0.000 0.722 472 K HN 0.385 nan 8.250 nan 0.000 0.446 473 D N 0.380 120.807 120.400 0.045 0.000 2.277 473 D HA -0.053 4.588 4.640 0.002 0.000 0.208 473 D C 1.161 177.558 176.300 0.163 0.000 0.962 473 D CA 0.741 54.797 54.000 0.093 0.000 0.865 473 D CB 0.205 41.042 40.800 0.062 0.000 0.939 473 D HN 0.403 nan 8.370 nan 0.000 0.510 474 I N -1.700 118.943 120.570 0.121 0.000 3.731 474 I HA 0.276 4.447 4.170 0.002 0.000 0.341 474 I C -0.585 175.738 176.117 0.345 0.000 1.532 474 I CA -0.390 60.987 61.300 0.129 0.000 1.163 474 I CB 0.504 38.514 38.000 0.016 0.000 1.339 474 I HN -0.405 nan 8.210 nan 0.000 0.449 475 V N 1.912 122.047 119.914 0.368 0.000 2.409 475 V HA 0.515 4.636 4.120 0.002 0.000 0.291 475 V C -0.788 175.510 176.094 0.341 0.000 1.020 475 V CA -0.200 62.327 62.300 0.379 0.000 0.848 475 V CB 1.710 33.692 31.823 0.265 0.000 0.990 475 V HN 0.422 nan 8.190 nan 0.000 0.430 476 D N 5.322 125.911 120.400 0.315 0.000 2.927 476 D HA 0.347 4.988 4.640 0.002 0.000 0.219 476 D C -2.357 174.014 176.300 0.119 0.000 1.248 476 D CA -1.287 52.776 54.000 0.105 0.000 0.861 476 D CB 3.634 44.315 40.800 -0.199 0.000 1.677 476 D HN 0.145 nan 8.370 nan 0.000 0.511 477 P HA -0.009 nan 4.420 nan 0.000 0.218 477 P C 0.873 178.198 177.300 0.040 0.000 1.149 477 P CA 1.168 64.311 63.100 0.072 0.000 0.817 477 P CB 0.593 32.317 31.700 0.041 0.000 0.785 478 K N -1.725 118.673 120.400 -0.003 0.000 2.424 478 K HA 0.127 4.448 4.320 0.002 0.000 0.198 478 K C 0.402 176.978 176.600 -0.040 0.000 1.190 478 K CA -0.007 56.267 56.287 -0.021 0.000 0.935 478 K CB 0.481 32.959 32.500 -0.036 0.000 1.087 478 K HN -0.014 nan 8.250 nan 0.000 0.524 479 K N 1.768 122.107 120.400 -0.102 0.000 2.436 479 K HA -0.005 4.316 4.320 0.002 0.000 0.275 479 K C -0.289 176.327 176.600 0.026 0.000 0.999 479 K CA -0.286 55.915 56.287 -0.143 0.000 0.980 479 K CB 0.537 32.745 32.500 -0.487 0.000 0.919 479 K HN -0.063 nan 8.250 nan 0.000 0.484 480 L N 2.199 123.441 121.223 0.031 0.000 2.499 480 L HA 0.046 4.387 4.340 0.002 0.000 0.273 480 L C 1.181 178.127 176.870 0.127 0.000 1.195 480 L CA 1.741 56.602 54.840 0.035 0.000 0.882 480 L CB 0.061 42.077 42.059 -0.072 0.000 1.133 480 L HN 0.945 nan 8.230 nan 0.000 0.483 481 G N 2.312 111.120 108.800 0.012 0.000 2.184 481 G HA2 -0.350 3.611 3.960 0.002 0.000 0.264 481 G HA3 -0.350 3.611 3.960 0.002 0.000 0.264 481 G C 0.251 175.036 174.900 -0.192 0.000 0.975 481 G CA 0.497 45.535 45.100 -0.103 0.000 0.642 481 G HN 0.608 nan 8.290 nan 0.000 0.536 482 Y N -1.114 119.096 120.300 -0.149 0.000 2.298 482 Y HA 0.526 5.077 4.550 0.002 0.000 0.329 482 Y C 0.659 176.469 175.900 -0.149 0.000 1.293 482 Y CA -0.768 57.281 58.100 -0.086 0.000 1.388 482 Y CB 0.581 39.057 38.460 0.027 0.000 1.309 482 Y HN 0.152 nan 8.280 nan 0.000 0.544 483 W N 1.395 122.815 121.300 0.200 0.000 2.331 483 W HA 0.588 5.249 4.660 0.002 0.000 0.306 483 W C -0.518 176.190 176.519 0.314 0.000 1.162 483 W CA -0.551 56.918 57.345 0.208 0.000 1.232 483 W CB 0.785 30.300 29.460 0.091 0.000 1.235 483 W HN 0.434 nan 8.180 nan 0.000 0.479 484 A N 3.256 126.379 122.820 0.505 0.000 2.289 484 A HA 0.184 4.505 4.320 0.002 0.000 0.298 484 A C -0.417 177.446 177.584 0.466 0.000 1.208 484 A CA -0.636 51.639 52.037 0.397 0.000 0.845 484 A CB -0.062 19.070 19.000 0.219 0.000 1.125 484 A HN 0.762 nan 8.150 nan 0.000 0.517 485 H N 2.181 121.399 119.070 0.246 0.000 3.253 485 H HA -0.004 4.553 4.556 0.002 0.000 0.250 485 H C 0.913 176.164 175.328 -0.128 0.000 1.051 485 H CA 0.249 56.178 56.048 -0.199 0.000 1.458 485 H CB 0.478 30.156 29.762 -0.139 0.000 1.549 485 H HN 0.914 nan 8.280 nan 0.000 0.506 486 E N 3.613 123.750 120.200 -0.104 0.000 2.060 486 E HA -0.051 4.300 4.350 0.002 0.000 0.189 486 E C 0.010 176.480 176.600 -0.216 0.000 0.974 486 E CA 0.943 57.282 56.400 -0.102 0.000 0.808 486 E CB 0.342 30.045 29.700 0.005 0.000 0.768 486 E HN 0.596 nan 8.360 nan 0.000 0.453 487 S N -2.088 113.480 115.700 -0.220 0.000 2.656 487 S HA 0.713 5.184 4.470 0.002 0.000 0.273 487 S C -1.016 173.551 174.600 -0.053 0.000 1.168 487 S CA -0.592 57.516 58.200 -0.153 0.000 0.817 487 S CB 1.736 64.920 63.200 -0.027 0.000 1.146 487 S HN -0.020 nan 8.310 nan 0.000 0.475 488 T N 1.999 116.574 114.554 0.036 0.000 2.993 488 T HA 0.643 4.994 4.350 0.002 0.000 0.312 488 T C -1.157 173.604 174.700 0.102 0.000 1.115 488 T CA -0.588 61.544 62.100 0.054 0.000 1.027 488 T CB 0.698 69.656 68.868 0.150 0.000 1.116 488 T HN 0.767 nan 8.240 nan 0.000 0.464 489 F N 0.237 120.169 119.950 -0.030 0.000 2.579 489 F HA 0.715 5.243 4.527 0.001 0.000 0.324 489 F C 1.097 176.671 175.800 -0.377 0.000 1.058 489 F CA -1.385 56.448 58.000 -0.280 0.000 0.944 489 F CB 1.570 40.477 39.000 -0.156 0.000 1.245 489 F HN 0.469 nan 8.300 nan 0.000 0.477 490 K N 0.494 120.567 120.400 -0.545 0.000 2.243 490 K HA 0.138 4.459 4.320 0.002 0.000 0.201 490 K C -0.152 176.434 176.600 -0.024 0.000 1.051 490 K CA 0.667 56.719 56.287 -0.391 0.000 0.970 490 K CB 0.311 32.467 32.500 -0.574 0.000 0.755 490 K HN 0.956 nan 8.250 nan 0.000 0.465 491 R N -1.952 118.638 120.500 0.150 0.000 2.728 491 R HA 0.647 4.988 4.340 0.002 0.000 0.274 491 R C -1.813 174.697 176.300 0.350 0.000 1.030 491 R CA -0.934 55.318 56.100 0.252 0.000 0.876 491 R CB 1.084 31.373 30.300 -0.019 0.000 1.259 491 R HN -0.033 nan 8.270 nan 0.000 0.468 492 A N 0.639 123.681 122.820 0.370 0.000 2.566 492 A HA 0.714 5.035 4.320 0.002 0.000 0.290 492 A C -1.782 175.921 177.584 0.199 0.000 1.071 492 A CA -0.865 51.248 52.037 0.127 0.000 0.658 492 A CB 2.162 20.879 19.000 -0.471 0.000 1.285 492 A HN 0.701 nan 8.150 nan 0.000 0.427 493 K N 0.597 120.948 120.400 -0.081 0.000 2.588 493 K HA 0.565 4.886 4.320 0.002 0.000 0.250 493 K C -2.331 174.241 176.600 -0.047 0.000 0.972 493 K CA -0.340 55.981 56.287 0.058 0.000 0.821 493 K CB 1.249 33.787 32.500 0.064 0.000 1.249 493 K HN 0.617 nan 8.250 nan 0.000 0.442 494 Y N 4.685 124.996 120.300 0.018 0.000 2.328 494 Y HA 0.278 4.829 4.550 0.001 0.000 0.337 494 Y C 0.845 176.729 175.900 -0.028 0.000 0.966 494 Y CA -0.676 57.412 58.100 -0.020 0.000 1.136 494 Y CB 1.327 39.692 38.460 -0.159 0.000 1.170 494 Y HN 0.464 nan 8.280 nan 0.000 0.470 495 L N 2.222 123.471 121.223 0.043 0.000 2.221 495 L HA 0.290 4.631 4.340 0.002 0.000 0.202 495 L C 0.756 177.612 176.870 -0.023 0.000 1.074 495 L CA 0.540 55.337 54.840 -0.072 0.000 0.795 495 L CB 0.071 41.959 42.059 -0.285 0.000 0.960 495 L HN 0.448 nan 8.230 nan 0.000 0.458 496 R N -0.602 119.906 120.500 0.013 0.000 2.781 496 R HA 0.349 4.690 4.340 0.002 0.000 0.268 496 R C -1.115 175.253 176.300 0.114 0.000 1.047 496 R CA -0.966 55.158 56.100 0.039 0.000 0.925 496 R CB 0.484 30.794 30.300 0.017 0.000 1.246 496 R HN -0.159 nan 8.270 nan 0.000 0.456 497 Q N 1.511 121.400 119.800 0.148 0.000 2.304 497 Q HA 0.081 4.422 4.340 0.002 0.000 0.301 497 Q C -0.132 176.020 176.000 0.253 0.000 1.063 497 Q CA 0.843 56.802 55.803 0.260 0.000 0.947 497 Q CB 0.160 29.007 28.738 0.183 0.000 1.201 497 Q HN 0.414 nan 8.270 nan 0.000 0.389 498 K N -0.059 120.583 120.400 0.404 0.000 3.048 498 K HA -0.209 4.112 4.320 0.002 0.000 0.274 498 K C -0.836 175.795 176.600 0.053 0.000 1.098 498 K CA 1.200 57.651 56.287 0.273 0.000 0.807 498 K CB -1.480 31.136 32.500 0.194 0.000 1.217 498 K HN 0.691 nan 8.250 nan 0.000 0.477 499 T N 0.523 115.098 114.554 0.035 0.000 3.008 499 T HA 0.473 4.824 4.350 0.002 0.000 0.328 499 T C -0.962 173.759 174.700 0.034 0.000 1.020 499 T CA -0.734 61.355 62.100 -0.019 0.000 1.043 499 T CB 0.394 69.289 68.868 0.045 0.000 1.010 499 T HN 0.290 nan 8.240 nan 0.000 0.466 500 Y N 1.220 121.427 120.300 -0.156 0.000 2.725 500 Y HA 0.840 5.391 4.550 0.001 0.000 0.333 500 Y C -1.552 173.874 175.900 -0.791 0.000 1.242 500 Y CA -2.027 55.799 58.100 -0.458 0.000 1.059 500 Y CB 0.954 38.723 38.460 -1.152 0.000 1.306 500 Y HN 0.523 nan 8.280 nan 0.000 0.454 501 I N -0.579 119.555 120.570 -0.727 0.000 2.934 501 I HA 0.807 4.978 4.170 0.002 0.000 0.306 501 I C -1.536 174.216 176.117 -0.609 0.000 1.110 501 I CA -1.241 59.520 61.300 -0.899 0.000 1.019 501 I CB 2.692 39.936 38.000 -1.259 0.000 1.227 501 I HN 0.744 nan 8.210 nan 0.000 0.434 502 Q N 1.896 121.400 119.800 -0.493 0.000 2.340 502 Q HA 0.350 4.691 4.340 0.002 0.000 0.276 502 Q C -1.873 174.092 176.000 -0.058 0.000 1.048 502 Q CA -0.808 54.815 55.803 -0.301 0.000 0.832 502 Q CB 2.930 31.426 28.738 -0.404 0.000 1.373 502 Q HN 0.547 nan 8.270 nan 0.000 0.409 503 D N 2.613 123.076 120.400 0.106 0.000 2.500 503 D HA 0.300 4.941 4.640 0.002 0.000 0.219 503 D C -0.479 175.765 176.300 -0.093 0.000 1.137 503 D CA 0.010 54.046 54.000 0.060 0.000 0.946 503 D CB 0.331 41.131 40.800 -0.000 0.000 1.022 503 D HN 0.338 nan 8.370 nan 0.000 0.518 504 I N 1.762 122.294 120.570 -0.063 0.000 2.519 504 I HA 0.087 4.258 4.170 0.002 0.000 0.287 504 I C 0.357 176.408 176.117 -0.109 0.000 1.047 504 I CA -0.667 60.597 61.300 -0.060 0.000 1.381 504 I CB 0.575 38.577 38.000 0.002 0.000 1.417 504 I HN 0.179 nan 8.210 nan 0.000 0.540 505 Y N 6.047 126.324 120.300 -0.040 0.000 2.436 505 Y HA 0.213 4.764 4.550 0.002 0.000 0.336 505 Y C 0.368 176.274 175.900 0.010 0.000 1.049 505 Y CA -0.369 57.675 58.100 -0.093 0.000 1.294 505 Y CB 0.500 38.864 38.460 -0.159 0.000 1.179 505 Y HN 0.322 nan 8.280 nan 0.000 0.520 506 M N 4.365 124.110 119.600 0.241 0.000 2.528 506 M HA 0.407 4.888 4.480 0.002 0.000 0.321 506 M C -0.827 175.586 176.300 0.188 0.000 1.153 506 M CA -1.125 54.276 55.300 0.168 0.000 0.951 506 M CB 2.212 34.880 32.600 0.114 0.000 1.705 506 M HN 0.546 nan 8.290 nan 0.000 0.451 507 K N -0.071 120.397 120.400 0.113 0.000 2.371 507 K HA 0.603 4.924 4.320 0.002 0.000 0.251 507 K C -0.880 175.746 176.600 0.045 0.000 0.934 507 K CA -0.772 55.562 56.287 0.078 0.000 0.798 507 K CB 2.568 35.101 32.500 0.056 0.000 1.204 507 K HN 0.624 nan 8.250 nan 0.000 0.427 508 E N 2.815 123.033 120.200 0.030 0.000 2.001 508 E HA 0.147 4.498 4.350 0.002 0.000 0.279 508 E C -1.055 175.551 176.600 0.009 0.000 1.045 508 E CA -0.750 55.662 56.400 0.019 0.000 0.833 508 E CB 0.883 30.592 29.700 0.015 0.000 1.077 508 E HN 0.443 nan 8.360 nan 0.000 0.397 509 V N 4.553 124.472 119.914 0.008 0.000 2.370 509 V HA 0.118 4.238 4.120 0.002 0.000 0.279 509 V C 0.009 176.103 176.094 -0.000 0.000 1.029 509 V CA -0.803 61.498 62.300 0.002 0.000 0.870 509 V CB 1.327 33.150 31.823 0.000 0.000 0.984 509 V HN 0.799 nan 8.190 nan 0.000 0.451 510 D N 4.069 124.468 120.400 -0.002 0.000 2.689 510 D HA -0.182 4.459 4.640 0.002 0.000 0.237 510 D C 1.305 177.605 176.300 -0.002 0.000 1.148 510 D CA 1.504 55.502 54.000 -0.003 0.000 0.656 510 D CB -1.135 39.662 40.800 -0.005 0.000 1.050 510 D HN 1.497 nan 8.370 nan 0.000 0.426 511 G N -0.274 108.526 108.800 -0.000 0.000 2.203 511 G HA2 -0.364 3.596 3.960 0.002 0.000 0.263 511 G HA3 -0.364 3.596 3.960 0.002 0.000 0.263 511 G C 0.256 175.158 174.900 0.004 0.000 1.012 511 G CA 1.000 46.101 45.100 0.002 0.000 0.749 511 G HN 0.613 nan 8.290 nan 0.000 0.512 512 K N -0.596 119.808 120.400 0.005 0.000 2.565 512 K HA 0.547 4.867 4.320 0.002 0.000 0.251 512 K C 0.253 176.860 176.600 0.011 0.000 0.956 512 K CA -0.964 55.327 56.287 0.008 0.000 0.809 512 K CB 1.022 33.525 32.500 0.004 0.000 1.267 512 K HN 0.103 nan 8.250 nan 0.000 0.438 513 L N 3.947 125.181 121.223 0.017 0.000 2.477 513 L HA 0.218 4.559 4.340 0.002 0.000 0.272 513 L C -0.194 176.688 176.870 0.021 0.000 1.157 513 L CA -0.214 54.641 54.840 0.026 0.000 0.889 513 L CB 0.559 42.639 42.059 0.035 0.000 1.158 513 L HN 0.303 nan 8.230 nan 0.000 0.473 514 V N 2.605 122.532 119.914 0.023 0.000 3.046 514 V HA 0.238 4.359 4.120 0.002 0.000 0.316 514 V C -0.198 175.908 176.094 0.020 0.000 1.104 514 V CA -0.902 61.406 62.300 0.013 0.000 1.006 514 V CB 2.435 34.260 31.823 0.003 0.000 1.058 514 V HN 0.634 nan 8.190 nan 0.000 0.440 515 E N 1.699 121.901 120.200 0.003 0.000 2.558 515 E HA 0.374 4.725 4.350 0.002 0.000 0.255 515 E C 0.382 176.984 176.600 0.003 0.000 0.968 515 E CA 0.923 57.320 56.400 -0.004 0.000 0.939 515 E CB 0.474 30.142 29.700 -0.054 0.000 0.921 515 E HN 0.832 nan 8.360 nan 0.000 0.477 516 G N 1.284 110.115 108.800 0.052 0.000 3.075 516 G HA2 0.593 4.554 3.960 0.002 0.000 0.253 516 G HA3 0.593 4.554 3.960 0.002 0.000 0.253 516 G C -0.679 174.244 174.900 0.038 0.000 1.353 516 G CA -0.254 44.883 45.100 0.062 0.000 1.051 516 G HN 0.536 nan 8.290 nan 0.000 0.553 517 S N -1.153 114.538 115.700 -0.014 0.000 2.715 517 S HA 0.650 5.121 4.470 0.002 0.000 0.307 517 S C -2.116 172.209 174.600 -0.458 0.000 1.119 517 S CA -1.162 56.962 58.200 -0.128 0.000 0.937 517 S CB 2.459 65.622 63.200 -0.063 0.000 1.150 517 S HN 0.161 nan 8.310 nan 0.000 0.521 518 P HA -0.015 nan 4.420 nan 0.000 0.216 518 P C 0.638 177.787 177.300 -0.251 0.000 1.153 518 P CA 1.157 63.720 63.100 -0.895 0.000 0.848 518 P CB -0.076 31.323 31.700 -0.502 0.000 0.787 519 D N -0.749 119.565 120.400 -0.144 0.000 2.144 519 D HA -0.116 4.524 4.640 0.002 0.000 0.199 519 D C 0.451 176.733 176.300 -0.030 0.000 0.984 519 D CA 1.468 55.434 54.000 -0.056 0.000 0.834 519 D CB -0.377 40.394 40.800 -0.048 0.000 0.955 519 D HN 0.247 nan 8.370 nan 0.000 0.465 520 D N -0.640 119.749 120.400 -0.018 0.000 2.421 520 D HA 0.227 4.868 4.640 0.002 0.000 0.254 520 D C -1.299 175.051 176.300 0.083 0.000 1.238 520 D CA -0.801 53.194 54.000 -0.007 0.000 0.919 520 D CB 0.093 40.885 40.800 -0.014 0.000 1.152 520 D HN 0.084 nan 8.370 nan 0.000 0.552 521 Y N -0.109 120.150 120.300 -0.068 0.000 2.609 521 Y HA 0.520 5.070 4.550 0.002 0.000 0.336 521 Y C 0.217 176.132 175.900 0.026 0.000 1.129 521 Y CA -0.575 57.526 58.100 0.001 0.000 1.040 521 Y CB 1.265 39.766 38.460 0.067 0.000 1.310 521 Y HN 0.044 nan 8.280 nan 0.000 0.460 522 T N -2.743 111.845 114.554 0.057 0.000 2.955 522 T HA 0.413 4.764 4.350 0.002 0.000 0.251 522 T C -0.427 174.339 174.700 0.110 0.000 1.002 522 T CA 0.530 62.611 62.100 -0.032 0.000 0.970 522 T CB 0.109 68.971 68.868 -0.010 0.000 1.091 522 T HN 0.639 nan 8.240 nan 0.000 0.495 523 D N -0.064 120.500 120.400 0.274 0.000 2.579 523 D HA 0.594 5.235 4.640 0.002 0.000 0.257 523 D C -1.403 175.067 176.300 0.282 0.000 1.176 523 D CA -0.703 53.440 54.000 0.239 0.000 0.914 523 D CB 1.760 42.640 40.800 0.134 0.000 1.431 523 D HN -0.001 nan 8.370 nan 0.000 0.454 524 I N 1.498 122.166 120.570 0.163 0.000 2.382 524 I HA 0.226 4.397 4.170 0.002 0.000 0.286 524 I C -0.325 175.834 176.117 0.070 0.000 1.002 524 I CA -0.660 60.679 61.300 0.066 0.000 1.135 524 I CB 1.284 39.288 38.000 0.007 0.000 1.288 524 I HN 0.321 nan 8.210 nan 0.000 0.448 525 K N 7.155 127.589 120.400 0.057 0.000 2.264 525 K HA 0.256 4.577 4.320 0.002 0.000 0.277 525 K C -0.670 175.982 176.600 0.087 0.000 1.067 525 K CA -0.406 55.921 56.287 0.068 0.000 0.900 525 K CB 0.695 33.217 32.500 0.037 0.000 1.124 525 K HN 0.289 nan 8.250 nan 0.000 0.469 526 F N 3.240 123.170 119.950 -0.033 0.000 2.518 526 F HA 0.173 4.700 4.527 0.001 0.000 0.359 526 F C -0.154 175.593 175.800 -0.089 0.000 1.118 526 F CA 0.515 58.487 58.000 -0.046 0.000 1.287 526 F CB 1.159 40.140 39.000 -0.032 0.000 1.132 526 F HN 0.483 nan 8.300 nan 0.000 0.587 527 S N 5.278 120.442 115.700 -0.892 0.000 2.750 527 S HA 0.577 5.048 4.470 0.002 0.000 0.276 527 S C -1.777 172.276 174.600 -0.912 0.000 1.165 527 S CA -0.706 57.084 58.200 -0.683 0.000 1.047 527 S CB 0.636 63.628 63.200 -0.347 0.000 1.056 527 S HN 0.466 nan 8.310 nan 0.000 0.481 528 V N 6.440 125.874 119.914 -0.801 0.000 2.311 528 V HA 0.519 4.639 4.120 0.002 0.000 0.275 528 V C -0.311 175.431 176.094 -0.587 0.000 1.022 528 V CA -0.742 61.087 62.300 -0.786 0.000 0.830 528 V CB 1.150 32.588 31.823 -0.642 0.000 1.012 528 V HN 0.648 nan 8.190 nan 0.000 0.452 529 K N 3.374 123.327 120.400 -0.746 0.000 2.240 529 K HA 0.632 4.953 4.320 0.002 0.000 0.271 529 K C -0.692 175.552 176.600 -0.593 0.000 1.018 529 K CA -0.206 55.673 56.287 -0.680 0.000 0.874 529 K CB 1.720 33.660 32.500 -0.932 0.000 1.098 529 K HN 0.752 nan 8.250 nan 0.000 0.458 530 C N 2.277 121.397 119.300 -0.300 0.000 2.968 530 C HA 0.472 4.933 4.460 0.002 0.000 0.389 530 C C -0.238 174.738 174.990 -0.022 0.000 1.068 530 C CA -0.725 58.226 59.018 -0.112 0.000 1.272 530 C CB -0.170 27.575 27.740 0.008 0.000 1.711 530 C HN 0.913 nan 8.230 nan 0.000 0.501 531 A N 3.982 126.820 122.820 0.030 0.000 2.546 531 A HA 0.500 4.821 4.320 0.002 0.000 0.243 531 A C 1.610 179.268 177.584 0.123 0.000 1.063 531 A CA 1.489 53.562 52.037 0.060 0.000 0.757 531 A CB -0.319 18.732 19.000 0.085 0.000 0.991 531 A HN 2.849 nan 8.150 nan 0.000 0.503 532 G N 1.445 110.274 108.800 0.047 0.000 2.358 532 G HA2 -0.268 3.693 3.960 0.002 0.000 0.224 532 G HA3 -0.268 3.693 3.960 0.002 0.000 0.224 532 G C 0.572 175.260 174.900 -0.352 0.000 1.073 532 G CA 0.356 45.477 45.100 0.035 0.000 0.635 532 G HN 1.123 nan 8.290 nan 0.000 0.509 533 M N 3.263 122.547 119.600 -0.527 0.000 2.239 533 M HA 0.473 4.954 4.480 0.002 0.000 0.348 533 M C 1.194 177.263 176.300 -0.386 0.000 1.239 533 M CA 0.841 55.674 55.300 -0.778 0.000 1.114 533 M CB 0.566 32.900 32.600 -0.444 0.000 1.641 533 M HN 0.563 nan 8.290 nan 0.000 0.453 534 T N 0.417 114.767 114.554 -0.340 0.000 2.927 534 T HA 0.266 4.617 4.350 0.002 0.000 0.281 534 T C 0.618 175.235 174.700 -0.138 0.000 0.998 534 T CA -1.016 60.971 62.100 -0.189 0.000 1.019 534 T CB 0.934 69.711 68.868 -0.151 0.000 1.061 534 T HN 0.652 nan 8.240 nan 0.000 0.518 535 D N 0.428 120.769 120.400 -0.098 0.000 2.133 535 D HA -0.154 4.487 4.640 0.002 0.000 0.192 535 D C 1.832 178.104 176.300 -0.047 0.000 1.001 535 D CA 1.477 55.435 54.000 -0.071 0.000 0.844 535 D CB -0.189 40.580 40.800 -0.051 0.000 0.944 535 D HN 0.749 nan 8.370 nan 0.000 0.447 536 K N 0.369 120.743 120.400 -0.044 0.000 2.074 536 K HA -0.138 4.183 4.320 0.002 0.000 0.209 536 K C 2.196 178.799 176.600 0.004 0.000 1.048 536 K CA 1.060 57.336 56.287 -0.018 0.000 0.926 536 K CB -0.144 32.341 32.500 -0.025 0.000 0.713 536 K HN 0.131 nan 8.250 nan 0.000 0.444 537 I N 0.549 121.112 120.570 -0.010 0.000 2.406 537 I HA -0.207 3.964 4.170 0.002 0.000 0.249 537 I C 2.097 178.263 176.117 0.081 0.000 1.122 537 I CA 0.960 62.295 61.300 0.058 0.000 1.431 537 I CB -0.126 37.889 38.000 0.025 0.000 1.087 537 I HN 0.116 nan 8.210 nan 0.000 0.424 538 K N 0.892 121.287 120.400 -0.008 0.000 2.103 538 K HA -0.165 4.155 4.320 0.002 0.000 0.207 538 K C 2.021 178.637 176.600 0.028 0.000 1.048 538 K CA 1.045 57.311 56.287 -0.035 0.000 0.930 538 K CB -0.049 32.387 32.500 -0.106 0.000 0.716 538 K HN 0.112 nan 8.250 nan 0.000 0.444 539 K N 1.051 121.474 120.400 0.038 0.000 2.211 539 K HA -0.140 4.181 4.320 0.002 0.000 0.204 539 K C 1.715 178.367 176.600 0.087 0.000 1.047 539 K CA 1.234 57.558 56.287 0.061 0.000 0.935 539 K CB -0.050 32.475 32.500 0.042 0.000 0.728 539 K HN 0.250 nan 8.250 nan 0.000 0.452 540 E N 0.549 120.821 120.200 0.119 0.000 2.318 540 E HA 0.007 4.358 4.350 0.002 0.000 0.193 540 E C 0.400 177.125 176.600 0.210 0.000 0.998 540 E CA 0.056 56.559 56.400 0.171 0.000 0.859 540 E CB 0.143 29.977 29.700 0.223 0.000 0.812 540 E HN -0.048 nan 8.360 nan 0.000 0.492 541 V N 1.541 121.541 119.914 0.144 0.000 2.740 541 V HA 0.077 4.198 4.120 0.002 0.000 0.303 541 V C 0.568 176.687 176.094 0.042 0.000 1.054 541 V CA 0.545 62.831 62.300 -0.022 0.000 1.106 541 V CB 1.215 32.923 31.823 -0.190 0.000 0.957 541 V HN 0.022 nan 8.190 nan 0.000 0.486 542 T N 2.750 117.298 114.554 -0.010 0.000 2.900 542 T HA 0.414 4.764 4.350 0.002 0.000 0.303 542 T C 0.406 175.104 174.700 -0.004 0.000 1.142 542 T CA -0.452 61.589 62.100 -0.098 0.000 1.007 542 T CB 1.048 69.886 68.868 -0.051 0.000 1.156 542 T HN 0.419 nan 8.240 nan 0.000 0.490 543 F N 1.481 121.343 119.950 -0.146 0.000 2.154 543 F HA -0.113 4.415 4.527 0.001 0.000 0.301 543 F C 2.081 177.913 175.800 0.053 0.000 1.087 543 F CA 1.731 59.735 58.000 0.006 0.000 1.274 543 F CB 0.272 39.245 39.000 -0.045 0.000 1.009 543 F HN 0.632 nan 8.300 nan 0.000 0.485 544 E N -0.101 120.218 120.200 0.198 0.000 2.047 544 E HA -0.198 4.153 4.350 0.002 0.000 0.191 544 E C 1.743 178.418 176.600 0.126 0.000 0.987 544 E CA 1.474 57.960 56.400 0.143 0.000 0.799 544 E CB -0.532 29.223 29.700 0.091 0.000 0.752 544 E HN 0.500 nan 8.360 nan 0.000 0.449 545 N N -0.195 118.581 118.700 0.126 0.000 2.353 545 N HA -0.079 4.662 4.740 0.002 0.000 0.185 545 N C -0.157 175.430 175.510 0.128 0.000 1.098 545 N CA -0.136 53.012 53.050 0.163 0.000 0.872 545 N CB -0.322 38.312 38.487 0.245 0.000 0.970 545 N HN 0.034 nan 8.380 nan 0.000 0.467 546 F N 3.359 123.223 119.950 -0.142 0.000 2.662 546 F HA 0.214 4.742 4.527 0.002 0.000 0.343 546 F C 0.347 176.063 175.800 -0.141 0.000 1.302 546 F CA -0.791 57.045 58.000 -0.273 0.000 1.142 546 F CB -0.367 38.432 39.000 -0.335 0.000 1.524 546 F HN 0.093 nan 8.300 nan 0.000 0.668 547 K N 2.307 122.545 120.400 -0.270 0.000 2.439 547 K HA 0.670 4.991 4.320 0.002 0.000 0.260 547 K C -1.308 175.170 176.600 -0.202 0.000 1.032 547 K CA -1.082 55.061 56.287 -0.239 0.000 0.882 547 K CB 1.222 33.683 32.500 -0.066 0.000 1.420 547 K HN -0.032 nan 8.250 nan 0.000 0.455 548 V N 0.778 120.594 119.914 -0.164 0.000 2.740 548 V HA 0.253 4.374 4.120 0.002 0.000 0.303 548 V C 1.358 177.425 176.094 -0.045 0.000 1.054 548 V CA 1.353 63.584 62.300 -0.114 0.000 1.106 548 V CB 0.235 32.000 31.823 -0.097 0.000 0.957 548 V HN 1.128 nan 8.190 nan 0.000 0.486 549 G N 3.517 112.294 108.800 -0.037 0.000 2.176 549 G HA2 -0.285 3.676 3.960 0.002 0.000 0.253 549 G HA3 -0.285 3.676 3.960 0.002 0.000 0.253 549 G C -0.012 174.894 174.900 0.009 0.000 0.979 549 G CA 0.172 45.257 45.100 -0.026 0.000 0.641 549 G HN 0.903 nan 8.290 nan 0.000 0.530 550 F N 2.479 122.376 119.950 -0.088 0.000 2.504 550 F HA 0.626 5.154 4.527 0.001 0.000 0.369 550 F C 0.329 176.118 175.800 -0.018 0.000 1.082 550 F CA 0.378 58.358 58.000 -0.033 0.000 1.216 550 F CB 1.060 40.055 39.000 -0.009 0.000 1.108 550 F HN 0.043 nan 8.300 nan 0.000 0.554 551 S N 5.742 121.013 115.700 -0.715 0.000 2.570 551 S HA 0.756 5.227 4.470 0.002 0.000 0.286 551 S C -1.285 173.001 174.600 -0.523 0.000 1.099 551 S CA -0.823 57.112 58.200 -0.442 0.000 0.913 551 S CB 1.484 64.542 63.200 -0.236 0.000 1.085 551 S HN 0.580 nan 8.310 nan 0.000 0.480 552 R N 2.148 122.523 120.500 -0.209 0.000 2.523 552 R HA 0.192 4.533 4.340 0.002 0.000 0.278 552 R C -1.261 175.037 176.300 -0.004 0.000 1.150 552 R CA -0.588 55.444 56.100 -0.112 0.000 0.987 552 R CB 1.389 31.653 30.300 -0.059 0.000 1.232 552 R HN 0.632 nan 8.270 nan 0.000 0.424 553 K N 3.373 123.763 120.400 -0.017 0.000 2.243 553 K HA 0.200 4.521 4.320 0.002 0.000 0.232 553 K C 0.396 177.007 176.600 0.018 0.000 1.237 553 K CA 0.429 56.721 56.287 0.009 0.000 1.161 553 K CB 0.131 32.628 32.500 -0.006 0.000 1.505 553 K HN 0.501 nan 8.250 nan 0.000 0.271 554 M N 1.544 121.167 119.600 0.039 0.000 2.215 554 M HA 0.088 4.569 4.480 0.002 0.000 0.391 554 M C -0.692 175.619 176.300 0.019 0.000 0.914 554 M CA -0.280 55.035 55.300 0.025 0.000 1.035 554 M CB 0.823 33.436 32.600 0.022 0.000 1.944 554 M HN 0.003 nan 8.290 nan 0.000 0.656 555 K N 2.546 122.972 120.400 0.045 0.000 2.285 555 K HA 0.307 4.628 4.320 0.002 0.000 0.286 555 K C -2.641 173.973 176.600 0.023 0.000 1.072 555 K CA -1.774 54.528 56.287 0.026 0.000 0.913 555 K CB 0.652 33.211 32.500 0.098 0.000 1.067 555 K HN -0.134 nan 8.250 nan 0.000 0.479 556 P HA 0.078 nan 4.420 nan 0.000 0.271 556 P C -1.268 176.042 177.300 0.017 0.000 1.233 556 P CA -0.120 62.981 63.100 0.003 0.000 0.764 556 P CB 0.711 32.391 31.700 -0.033 0.000 0.825 557 K N 5.527 125.949 120.400 0.037 0.000 2.376 557 K HA 0.388 4.709 4.320 0.002 0.000 0.257 557 K C -2.820 173.814 176.600 0.058 0.000 0.939 557 K CA -2.531 53.783 56.287 0.045 0.000 0.809 557 K CB 2.064 34.593 32.500 0.049 0.000 1.121 557 K HN 0.213 nan 8.250 nan 0.000 0.425 558 P HA 0.110 nan 4.420 nan 0.000 0.276 558 P C -0.652 176.680 177.300 0.054 0.000 1.243 558 P CA -0.402 62.747 63.100 0.083 0.000 0.768 558 P CB 0.988 32.743 31.700 0.092 0.000 0.856 559 V N 4.620 124.559 119.914 0.041 0.000 2.378 559 V HA 0.158 4.279 4.120 0.002 0.000 0.288 559 V C 0.508 176.588 176.094 -0.024 0.000 1.016 559 V CA -0.709 61.602 62.300 0.017 0.000 0.840 559 V CB 1.430 33.266 31.823 0.022 0.000 0.994 559 V HN 0.450 nan 8.190 nan 0.000 0.431 560 Q N 3.803 123.585 119.800 -0.031 0.000 2.271 560 Q HA 0.333 4.674 4.340 0.002 0.000 0.273 560 Q C -0.115 175.831 176.000 -0.091 0.000 1.051 560 Q CA 0.215 55.968 55.803 -0.083 0.000 0.901 560 Q CB 1.565 30.271 28.738 -0.054 0.000 1.174 560 Q HN 0.808 nan 8.270 nan 0.000 0.385 561 V N 0.158 119.995 119.914 -0.129 0.000 3.141 561 V HA 0.656 4.776 4.120 0.002 0.000 0.312 561 V C -2.733 173.287 176.094 -0.124 0.000 1.157 561 V CA -3.110 59.131 62.300 -0.098 0.000 1.041 561 V CB 1.899 33.688 31.823 -0.057 0.000 1.071 561 V HN 0.429 nan 8.190 nan 0.000 0.441 562 P HA 0.310 nan 4.420 nan 0.000 0.258 562 P C 0.917 178.172 177.300 -0.076 0.000 1.187 562 P CA 2.124 65.179 63.100 -0.076 0.000 0.767 562 P CB 0.339 32.015 31.700 -0.041 0.000 0.770 563 G N 2.301 111.039 108.800 -0.103 0.000 2.313 563 G HA2 -0.038 3.923 3.960 0.002 0.000 0.215 563 G HA3 -0.038 3.923 3.960 0.002 0.000 0.215 563 G C 0.440 175.167 174.900 -0.287 0.000 1.023 563 G CA 0.155 45.211 45.100 -0.074 0.000 0.626 563 G HN 0.920 nan 8.290 nan 0.000 0.503 564 G N -1.640 106.846 108.800 -0.522 0.000 2.623 564 G HA2 0.558 4.519 3.960 0.002 0.000 0.085 564 G HA3 0.558 4.519 3.960 0.002 0.000 0.085 564 G C -1.487 172.907 174.900 -0.842 0.000 1.116 564 G CA 0.676 45.078 45.100 -1.164 0.000 1.200 564 G HN 1.299 nan 8.290 nan 0.000 0.556 565 V N 0.347 119.629 119.914 -1.053 0.000 2.709 565 V HA 0.712 4.833 4.120 0.002 0.000 0.308 565 V C -0.631 175.393 176.094 -0.117 0.000 1.062 565 V CA -0.617 61.398 62.300 -0.474 0.000 0.901 565 V CB 1.783 33.290 31.823 -0.526 0.000 1.003 565 V HN 0.678 nan 8.190 nan 0.000 0.425 566 V N 5.113 125.045 119.914 0.031 0.000 2.487 566 V HA 0.442 4.563 4.120 0.002 0.000 0.298 566 V C -0.181 176.009 176.094 0.160 0.000 1.028 566 V CA -0.657 61.736 62.300 0.155 0.000 0.860 566 V CB 1.917 33.807 31.823 0.111 0.000 0.991 566 V HN 0.660 nan 8.190 nan 0.000 0.427 567 L N 5.276 126.619 121.223 0.201 0.000 2.456 567 L HA 0.297 4.638 4.340 0.002 0.000 0.277 567 L C -0.365 176.565 176.870 0.099 0.000 1.124 567 L CA -0.022 54.893 54.840 0.125 0.000 0.880 567 L CB 0.689 42.785 42.059 0.063 0.000 1.192 567 L HN 0.410 nan 8.230 nan 0.000 0.463 568 V N 2.575 122.536 119.914 0.079 0.000 2.435 568 V HA 0.207 4.328 4.120 0.002 0.000 0.290 568 V C 0.096 176.222 176.094 0.053 0.000 1.030 568 V CA -1.012 61.329 62.300 0.068 0.000 0.881 568 V CB 1.710 33.566 31.823 0.055 0.000 0.983 568 V HN 0.553 nan 8.190 nan 0.000 0.445 569 D N 3.288 123.717 120.400 0.048 0.000 2.455 569 D HA 0.250 4.891 4.640 0.002 0.000 0.241 569 D C -0.386 175.935 176.300 0.035 0.000 1.138 569 D CA 0.594 54.616 54.000 0.036 0.000 0.877 569 D CB 1.238 42.053 40.800 0.026 0.000 1.187 569 D HN 0.663 nan 8.370 nan 0.000 0.451 570 D N -0.407 120.018 120.400 0.043 0.000 2.581 570 D HA 0.224 4.865 4.640 0.002 0.000 0.232 570 D C -0.953 175.385 176.300 0.064 0.000 1.143 570 D CA -0.528 53.500 54.000 0.047 0.000 0.881 570 D CB 1.416 42.249 40.800 0.054 0.000 1.500 570 D HN -0.019 nan 8.370 nan 0.000 0.458 571 T N 1.919 116.503 114.554 0.049 0.000 2.853 571 T HA 0.186 4.537 4.350 0.002 0.000 0.298 571 T C -0.244 174.522 174.700 0.111 0.000 0.978 571 T CA 0.211 62.341 62.100 0.050 0.000 1.152 571 T CB -0.286 68.583 68.868 0.002 0.000 0.914 571 T HN 0.202 nan 8.240 nan 0.000 0.539 572 F N 3.695 123.636 119.950 -0.014 0.000 2.402 572 F HA 0.467 4.995 4.527 0.002 0.000 0.355 572 F C 0.042 175.845 175.800 0.005 0.000 1.123 572 F CA -0.536 57.469 58.000 0.009 0.000 1.021 572 F CB 0.990 40.010 39.000 0.034 0.000 1.160 572 F HN 0.432 nan 8.300 nan 0.000 0.451 573 T N 6.879 121.076 114.554 -0.594 0.000 2.918 573 T HA 0.496 4.847 4.350 0.002 0.000 0.286 573 T C 0.020 174.317 174.700 -0.671 0.000 1.026 573 T CA -0.609 61.214 62.100 -0.462 0.000 1.031 573 T CB 1.593 70.313 68.868 -0.247 0.000 1.046 573 T HN 0.406 nan 8.240 nan 0.000 0.479 574 I N 3.127 123.515 120.570 -0.304 0.000 2.294 574 I HA 0.213 4.384 4.170 0.002 0.000 0.295 574 I C 0.626 176.638 176.117 -0.175 0.000 1.098 574 I CA -0.250 60.919 61.300 -0.219 0.000 1.277 574 I CB 0.159 38.102 38.000 -0.095 0.000 1.434 574 I HN 0.405 nan 8.210 nan 0.000 0.498 575 K N 0.000 120.292 120.400 -0.180 0.000 2.780 575 K HA 0.000 4.321 4.320 0.002 0.000 0.191 575 K CA 0.000 56.218 56.287 -0.116 0.000 0.838 575 K CB 0.000 32.438 32.500 -0.104 0.000 1.064 575 K HN 0.000 nan 8.250 nan 0.000 0.543