REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xhx_1_A DATA FIRST_RESID 5 DATA SEQUENCE PRKMYSCAFE TTTKVEDCRV WAYGYMNIED HSEYKIGNSL DEFMAWVLKV DATA SEQUENCE QADLYFHNLK FAGAFIINWL ERNGFKWSAD GLPNTYNTII SRMGQWYMID DATA SEQUENCE ICLGYKGKRK IHTVIYDSLK KLPFPVKKIA KDFKLTVLKG DIDYHKERPV DATA SEQUENCE GYKITPEEYA YIKNDIQIIA EALLIQFKQG LDRMTAGSDS LKGFKDIITT DATA SEQUENCE KKFKKVFPTL SLGLDKEVRY AYRGGFTWLN DRFKEKEIGE GMVFDVNSLY DATA SEQUENCE PAQMYSRLLP YGEPIVFEGK YVWDEDYPLH IQHIRCEFEL KEGYIPTIQI DATA SEQUENCE KRSRFYKGNE YLKSSGGEIA DLWLSNVDLE LMKEHYDLYN VEYISGLKFK DATA SEQUENCE ATTGLFKDFI DKWTYIKTTS EGAIKQLAKL MLNSLYGKFA SNPDVTGKVP DATA SEQUENCE YLKENGALGF RLGEEETKDP VYTPMGVFIT AWARYTTITA AQACYDRIIY DATA SEQUENCE CDTDSIHLTG TEIPDVIKDI VDPKKLGYWA HESTFKRAKY LRQKTYIQDI DATA SEQUENCE YMKEVDGKLV EGSPDDYTDI KFSVKCAGMT DKIKKEVTFE NFKVGFSRKM DATA SEQUENCE KPKPVQVPGG VVLVDDTFTI K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.284 177.300 -0.027 0.000 1.155 5 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 5 P CB 0.000 31.687 31.700 -0.022 0.000 0.726 6 R N 1.398 121.879 120.500 -0.033 0.000 2.543 6 R HA 0.372 4.712 4.340 -0.001 0.000 0.277 6 R C 0.557 176.833 176.300 -0.039 0.000 1.074 6 R CA -0.338 55.738 56.100 -0.039 0.000 1.076 6 R CB 1.111 31.384 30.300 -0.045 0.000 0.993 6 R HN 0.302 nan 8.270 nan 0.000 0.459 7 K N 1.995 122.391 120.400 -0.006 0.000 2.118 7 K HA 0.291 4.611 4.320 -0.001 0.000 0.240 7 K C 0.002 176.608 176.600 0.010 0.000 1.035 7 K CA 0.006 56.287 56.287 -0.011 0.000 0.899 7 K CB 0.661 33.213 32.500 0.086 0.000 1.085 7 K HN 0.365 nan 8.250 nan 0.000 0.498 8 M N 1.439 120.981 119.600 -0.096 0.000 2.326 8 M HA 0.338 4.817 4.480 -0.001 0.000 0.292 8 M C -1.598 174.677 176.300 -0.041 0.000 1.081 8 M CA -0.685 54.641 55.300 0.044 0.000 0.919 8 M CB 1.616 34.141 32.600 -0.124 0.000 1.634 8 M HN 0.401 nan 8.290 nan 0.000 0.451 9 Y N -0.201 120.270 120.300 0.286 0.000 2.536 9 Y HA 0.602 5.152 4.550 -0.001 0.000 0.347 9 Y C 0.034 176.096 175.900 0.269 0.000 1.000 9 Y CA -0.974 57.304 58.100 0.298 0.000 1.051 9 Y CB 2.294 41.001 38.460 0.410 0.000 1.259 9 Y HN 0.597 nan 8.280 nan 0.000 0.468 10 S N 1.608 117.490 115.700 0.303 0.000 2.429 10 S HA 0.722 5.191 4.470 -0.001 0.000 0.302 10 S C -0.926 173.680 174.600 0.010 0.000 1.115 10 S CA -0.298 57.971 58.200 0.115 0.000 1.095 10 S CB -0.332 62.868 63.200 -0.000 0.000 0.987 10 S HN 0.687 nan 8.310 nan 0.000 0.474 11 C N 3.384 122.521 119.300 -0.272 0.000 2.719 11 C HA 1.052 5.512 4.460 -0.001 0.000 0.327 11 C C 0.255 174.847 174.990 -0.663 0.000 1.238 11 C CA -0.520 58.141 59.018 -0.594 0.000 1.727 11 C CB 0.895 27.904 27.740 -1.219 0.000 2.256 11 C HN 1.106 nan 8.230 nan 0.000 0.489 12 A N 0.649 123.164 122.820 -0.509 0.000 2.604 12 A HA 0.884 5.204 4.320 -0.001 0.000 0.295 12 A C -1.500 176.010 177.584 -0.123 0.000 1.067 12 A CA -0.349 51.541 52.037 -0.244 0.000 0.683 12 A CB 0.854 19.758 19.000 -0.159 0.000 1.281 12 A HN 0.754 nan 8.150 nan 0.000 0.407 13 F N -0.322 119.588 119.950 -0.067 0.000 2.611 13 F HA 0.681 5.207 4.527 -0.001 0.000 0.324 13 F C -0.015 175.585 175.800 -0.333 0.000 1.061 13 F CA -0.794 57.070 58.000 -0.228 0.000 0.954 13 F CB 2.462 41.292 39.000 -0.283 0.000 1.301 13 F HN 0.586 nan 8.300 nan 0.000 0.482 14 E N 1.129 121.139 120.200 -0.318 0.000 2.316 14 E HA 0.321 4.670 4.350 -0.001 0.000 0.254 14 E C -1.135 175.107 176.600 -0.598 0.000 0.902 14 E CA -0.245 55.787 56.400 -0.613 0.000 0.801 14 E CB 1.810 30.749 29.700 -1.269 0.000 1.270 14 E HN 0.398 nan 8.360 nan 0.000 0.414 15 T N 1.731 116.207 114.554 -0.130 0.000 2.927 15 T HA 0.492 4.842 4.350 -0.001 0.000 0.281 15 T C -0.076 174.871 174.700 0.410 0.000 0.998 15 T CA -0.693 61.486 62.100 0.131 0.000 1.019 15 T CB 0.994 69.937 68.868 0.125 0.000 1.061 15 T HN 0.536 nan 8.240 nan 0.000 0.518 16 T N -1.201 113.588 114.554 0.391 0.000 2.913 16 T HA 0.323 4.672 4.350 -0.001 0.000 0.287 16 T C 1.447 176.267 174.700 0.199 0.000 1.008 16 T CA -0.497 61.755 62.100 0.254 0.000 1.067 16 T CB 0.994 69.974 68.868 0.186 0.000 0.996 16 T HN 0.671 nan 8.240 nan 0.000 0.513 17 T N -1.742 112.889 114.554 0.128 0.000 3.065 17 T HA 0.140 4.489 4.350 -0.001 0.000 0.252 17 T C 0.709 175.468 174.700 0.098 0.000 1.099 17 T CA -0.263 61.909 62.100 0.120 0.000 1.063 17 T CB -0.075 68.856 68.868 0.105 0.000 0.948 17 T HN 0.377 nan 8.240 nan 0.000 0.506 18 K N 2.157 122.605 120.400 0.079 0.000 2.447 18 K HA 0.170 4.489 4.320 -0.001 0.000 0.281 18 K C 1.272 177.908 176.600 0.060 0.000 1.031 18 K CA -0.032 56.290 56.287 0.059 0.000 1.019 18 K CB 1.302 33.828 32.500 0.043 0.000 0.918 18 K HN 0.046 nan 8.250 nan 0.000 0.476 19 V N 3.055 122.998 119.914 0.048 0.000 2.759 19 V HA -0.216 3.904 4.120 -0.001 0.000 0.256 19 V C 1.846 177.955 176.094 0.025 0.000 1.080 19 V CA 1.677 64.001 62.300 0.038 0.000 1.101 19 V CB -0.417 31.427 31.823 0.034 0.000 0.698 19 V HN 0.702 nan 8.190 nan 0.000 0.477 20 E N -0.456 119.759 120.200 0.025 0.000 2.079 20 E HA -0.044 4.305 4.350 -0.001 0.000 0.191 20 E C 1.075 177.689 176.600 0.023 0.000 0.961 20 E CA 0.461 56.872 56.400 0.019 0.000 0.823 20 E CB 0.116 29.827 29.700 0.018 0.000 0.789 20 E HN 0.349 nan 8.360 nan 0.000 0.459 21 D N 1.140 121.561 120.400 0.034 0.000 2.563 21 D HA 0.042 4.681 4.640 -0.001 0.000 0.222 21 D C -1.416 174.926 176.300 0.070 0.000 1.145 21 D CA -0.111 53.916 54.000 0.046 0.000 1.001 21 D CB 0.014 40.840 40.800 0.043 0.000 1.049 21 D HN 0.047 nan 8.370 nan 0.000 0.515 22 C N 6.195 125.530 119.300 0.060 0.000 2.239 22 C HA 0.688 5.147 4.460 -0.001 0.000 0.325 22 C C -0.147 174.920 174.990 0.128 0.000 1.231 22 C CA -0.468 58.603 59.018 0.087 0.000 1.652 22 C CB -1.014 26.716 27.740 -0.016 0.000 2.284 22 C HN 0.710 nan 8.230 nan 0.000 0.499 23 R N 3.739 124.392 120.500 0.255 0.000 2.690 23 R HA 0.576 4.915 4.340 -0.001 0.000 0.269 23 R C -1.945 174.514 176.300 0.265 0.000 1.037 23 R CA -0.849 55.413 56.100 0.271 0.000 0.877 23 R CB 0.583 30.988 30.300 0.174 0.000 1.255 23 R HN 0.279 nan 8.270 nan 0.000 0.467 24 V N 2.746 122.727 119.914 0.113 0.000 2.521 24 V HA 0.077 4.196 4.120 -0.001 0.000 0.286 24 V C 0.678 176.812 176.094 0.067 0.000 1.034 24 V CA 0.075 62.298 62.300 -0.128 0.000 1.045 24 V CB 0.412 31.961 31.823 -0.457 0.000 0.974 24 V HN 0.890 nan 8.190 nan 0.000 0.480 25 W N 3.718 125.016 121.300 -0.003 0.000 3.008 25 W HA 0.757 5.416 4.660 -0.001 0.000 0.355 25 W C -0.162 176.421 176.519 0.107 0.000 1.095 25 W CA 0.167 57.554 57.345 0.071 0.000 1.738 25 W CB 0.305 29.805 29.460 0.066 0.000 1.091 25 W HN 0.635 nan 8.180 nan 0.000 0.574 26 A N 1.558 124.165 122.820 -0.354 0.000 2.582 26 A HA 0.582 4.902 4.320 -0.001 0.000 0.297 26 A C -2.043 175.396 177.584 -0.242 0.000 1.059 26 A CA -0.614 51.195 52.037 -0.380 0.000 0.705 26 A CB 0.580 19.050 19.000 -0.882 0.000 1.279 26 A HN 0.496 nan 8.150 nan 0.000 0.404 27 Y N -0.341 119.833 120.300 -0.210 0.000 2.644 27 Y HA 0.925 5.474 4.550 -0.001 0.000 0.338 27 Y C -0.115 175.678 175.900 -0.179 0.000 1.119 27 Y CA -0.938 57.066 58.100 -0.160 0.000 1.060 27 Y CB 1.168 39.496 38.460 -0.220 0.000 1.294 27 Y HN 1.733 nan 8.280 nan 0.000 0.472 28 G N 0.879 109.676 108.800 -0.005 0.000 2.733 28 G HA2 0.494 4.453 3.960 -0.001 0.000 0.297 28 G HA3 0.494 4.453 3.960 -0.001 0.000 0.297 28 G C -2.553 172.348 174.900 0.002 0.000 1.452 28 G CA -0.686 44.326 45.100 -0.147 0.000 0.940 28 G HN 1.270 nan 8.290 nan 0.000 0.547 29 Y N -0.529 119.744 120.300 -0.045 0.000 2.534 29 Y HA 0.875 5.424 4.550 -0.001 0.000 0.345 29 Y C -0.807 175.161 175.900 0.113 0.000 1.031 29 Y CA -1.972 56.128 58.100 0.000 0.000 1.022 29 Y CB 2.191 40.576 38.460 -0.125 0.000 1.292 29 Y HN 0.700 nan 8.280 nan 0.000 0.459 30 M N 3.602 123.460 119.600 0.431 0.000 2.378 30 M HA 0.393 4.872 4.480 -0.001 0.000 0.289 30 M C -1.782 174.738 176.300 0.368 0.000 1.136 30 M CA -0.576 54.929 55.300 0.342 0.000 0.917 30 M CB 2.038 34.669 32.600 0.051 0.000 1.669 30 M HN 1.007 nan 8.290 nan 0.000 0.461 31 N N 3.640 122.487 118.700 0.245 0.000 2.452 31 N HA 0.163 4.903 4.740 -0.001 0.000 0.266 31 N C 0.718 176.240 175.510 0.021 0.000 1.175 31 N CA -0.113 52.815 53.050 -0.203 0.000 0.945 31 N CB 0.643 39.046 38.487 -0.141 0.000 1.063 31 N HN 0.708 nan 8.380 nan 0.000 0.472 32 I N 2.696 123.242 120.570 -0.041 0.000 2.361 32 I HA -0.225 3.945 4.170 -0.001 0.000 0.251 32 I C 1.298 177.506 176.117 0.151 0.000 1.133 32 I CA 1.273 62.638 61.300 0.108 0.000 1.413 32 I CB -0.109 37.933 38.000 0.070 0.000 1.073 32 I HN 0.697 nan 8.210 nan 0.000 0.424 33 E N -0.377 119.824 120.200 0.001 0.000 2.474 33 E HA -0.005 4.344 4.350 -0.001 0.000 0.195 33 E C -0.151 176.404 176.600 -0.075 0.000 1.039 33 E CA 0.087 56.462 56.400 -0.041 0.000 0.881 33 E CB 0.388 30.049 29.700 -0.065 0.000 0.970 33 E HN 0.174 nan 8.360 nan 0.000 0.486 34 D N -0.236 120.149 120.400 -0.025 0.000 2.474 34 D HA 0.040 4.680 4.640 -0.001 0.000 0.234 34 D C -0.114 176.257 176.300 0.120 0.000 1.323 34 D CA -0.256 53.731 54.000 -0.021 0.000 0.915 34 D CB -0.217 40.590 40.800 0.013 0.000 1.487 34 D HN 0.149 nan 8.370 nan 0.000 0.524 35 H N 0.185 119.273 119.070 0.029 0.000 2.561 35 H HA -0.055 4.500 4.556 -0.001 0.000 0.278 35 H C 1.983 177.382 175.328 0.117 0.000 1.014 35 H CA 0.996 57.066 56.048 0.037 0.000 1.211 35 H CB 0.546 30.294 29.762 -0.022 0.000 1.365 35 H HN 0.268 nan 8.280 nan 0.000 0.594 36 S N 0.433 116.267 115.700 0.223 0.000 2.461 36 S HA -0.119 4.350 4.470 -0.001 0.000 0.228 36 S C 0.978 175.737 174.600 0.264 0.000 1.005 36 S CA 0.132 58.476 58.200 0.239 0.000 0.942 36 S CB 0.136 63.412 63.200 0.126 0.000 0.776 36 S HN 0.414 nan 8.310 nan 0.000 0.514 37 E N 0.931 121.273 120.200 0.237 0.000 2.001 37 E HA 0.381 4.730 4.350 -0.001 0.000 0.279 37 E C -1.194 175.580 176.600 0.289 0.000 1.045 37 E CA -0.758 55.770 56.400 0.214 0.000 0.833 37 E CB 0.256 30.101 29.700 0.242 0.000 1.077 37 E HN 0.652 nan 8.360 nan 0.000 0.397 38 Y N 1.635 121.923 120.300 -0.020 0.000 2.624 38 Y HA 0.645 5.194 4.550 -0.001 0.000 0.334 38 Y C -1.701 173.941 175.900 -0.429 0.000 1.155 38 Y CA -1.434 56.530 58.100 -0.227 0.000 1.046 38 Y CB 1.169 39.528 38.460 -0.168 0.000 1.316 38 Y HN 0.178 nan 8.280 nan 0.000 0.457 39 K N 2.313 122.289 120.400 -0.707 0.000 2.543 39 K HA 0.685 5.005 4.320 -0.001 0.000 0.255 39 K C -2.466 173.807 176.600 -0.546 0.000 0.934 39 K CA -0.488 55.389 56.287 -0.683 0.000 0.810 39 K CB 1.770 33.763 32.500 -0.847 0.000 1.315 39 K HN 0.862 nan 8.250 nan 0.000 0.433 40 I N 4.054 124.404 120.570 -0.366 0.000 2.439 40 I HA 0.490 4.659 4.170 -0.001 0.000 0.283 40 I C 0.287 176.085 176.117 -0.532 0.000 1.023 40 I CA -0.781 60.254 61.300 -0.442 0.000 1.100 40 I CB 1.844 39.739 38.000 -0.176 0.000 1.238 40 I HN 0.829 nan 8.210 nan 0.000 0.445 41 G N 3.941 112.028 108.800 -1.188 0.000 2.990 41 G HA2 0.347 4.307 3.960 -0.001 0.000 0.208 41 G HA3 0.347 4.307 3.960 -0.001 0.000 0.208 41 G C -0.015 174.687 174.900 -0.329 0.000 1.334 41 G CA -0.300 44.362 45.100 -0.729 0.000 1.024 41 G HN 0.658 nan 8.290 nan 0.000 0.574 42 N N -1.490 117.248 118.700 0.064 0.000 2.453 42 N HA 0.121 4.860 4.740 -0.001 0.000 0.267 42 N C -0.916 174.743 175.510 0.247 0.000 1.482 42 N CA -0.065 53.089 53.050 0.173 0.000 0.841 42 N CB 0.913 39.504 38.487 0.172 0.000 1.408 42 N HN 0.411 nan 8.380 nan 0.000 0.490 43 S N 0.830 116.740 115.700 0.349 0.000 2.720 43 S HA 0.285 4.755 4.470 -0.001 0.000 0.278 43 S C 0.432 175.109 174.600 0.128 0.000 1.172 43 S CA -0.648 57.688 58.200 0.227 0.000 1.019 43 S CB 0.912 64.237 63.200 0.208 0.000 1.049 43 S HN 0.162 nan 8.310 nan 0.000 0.483 44 L N 4.396 125.631 121.223 0.019 0.000 2.079 44 L HA 0.035 4.374 4.340 -0.001 0.000 0.210 44 L C 1.737 178.525 176.870 -0.136 0.000 1.081 44 L CA 2.192 56.959 54.840 -0.122 0.000 0.752 44 L CB -0.517 41.467 42.059 -0.125 0.000 0.896 44 L HN 0.759 nan 8.230 nan 0.000 0.433 45 D N -0.481 119.944 120.400 0.042 0.000 2.117 45 D HA -0.250 4.390 4.640 -0.001 0.000 0.197 45 D C 1.955 178.274 176.300 0.031 0.000 0.987 45 D CA 1.559 55.639 54.000 0.133 0.000 0.829 45 D CB 0.059 41.027 40.800 0.280 0.000 0.961 45 D HN 0.620 nan 8.370 nan 0.000 0.460 46 E N -0.294 119.946 120.200 0.067 0.000 2.110 46 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 46 E C 1.987 178.583 176.600 -0.008 0.000 0.988 46 E CA 0.570 57.026 56.400 0.093 0.000 0.804 46 E CB -0.125 29.705 29.700 0.217 0.000 0.745 46 E HN 0.133 nan 8.360 nan 0.000 0.458 47 F N 0.829 120.530 119.950 -0.415 0.000 2.084 47 F HA -0.142 4.385 4.527 -0.001 0.000 0.296 47 F C 2.106 177.743 175.800 -0.272 0.000 1.111 47 F CA 1.291 58.950 58.000 -0.569 0.000 1.224 47 F CB -0.190 38.265 39.000 -0.907 0.000 0.991 47 F HN 0.048 nan 8.300 nan 0.000 0.471 48 M N 0.319 119.582 119.600 -0.563 0.000 2.213 48 M HA -0.140 4.339 4.480 -0.001 0.000 0.263 48 M C 2.435 178.383 176.300 -0.587 0.000 1.062 48 M CA 1.464 56.221 55.300 -0.905 0.000 1.105 48 M CB -1.915 29.518 32.600 -1.945 0.000 1.385 48 M HN 0.333 nan 8.290 nan 0.000 0.417 49 A N -1.043 121.604 122.820 -0.288 0.000 1.933 49 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 49 A C 2.019 179.538 177.584 -0.109 0.000 1.175 49 A CA 1.401 53.389 52.037 -0.082 0.000 0.628 49 A CB -1.113 17.910 19.000 0.038 0.000 0.814 49 A HN 0.678 nan 8.150 nan 0.000 0.444 50 W N 0.696 121.791 121.300 -0.341 0.000 2.379 50 W HA -0.136 4.524 4.660 -0.001 0.000 0.307 50 W C 1.889 178.105 176.519 -0.505 0.000 1.200 50 W CA 1.978 59.092 57.345 -0.385 0.000 1.297 50 W CB -0.487 28.717 29.460 -0.426 0.000 1.140 50 W HN 0.079 nan 8.180 nan 0.000 0.507 51 V N 1.667 121.132 119.914 -0.748 0.000 2.380 51 V HA -0.344 3.775 4.120 -0.001 0.000 0.251 51 V C 2.318 178.026 176.094 -0.643 0.000 1.063 51 V CA 2.097 63.857 62.300 -0.899 0.000 1.055 51 V CB -1.046 30.325 31.823 -0.754 0.000 0.657 51 V HN 0.266 nan 8.190 nan 0.000 0.455 52 L N -0.953 120.010 121.223 -0.434 0.000 2.217 52 L HA -0.110 4.229 4.340 -0.001 0.000 0.211 52 L C 2.426 179.152 176.870 -0.240 0.000 1.107 52 L CA 1.403 56.097 54.840 -0.243 0.000 0.783 52 L CB -0.433 41.588 42.059 -0.063 0.000 0.919 52 L HN 0.292 nan 8.230 nan 0.000 0.442 53 K N -0.428 119.778 120.400 -0.323 0.000 2.202 53 K HA -0.014 4.306 4.320 -0.001 0.000 0.201 53 K C 2.014 178.405 176.600 -0.348 0.000 1.051 53 K CA 0.928 57.057 56.287 -0.264 0.000 0.977 53 K CB 0.127 32.515 32.500 -0.186 0.000 0.792 53 K HN 0.186 nan 8.250 nan 0.000 0.469 54 V N -0.263 119.285 119.914 -0.611 0.000 2.568 54 V HA -0.211 3.909 4.120 -0.001 0.000 0.253 54 V C 0.585 176.453 176.094 -0.377 0.000 1.072 54 V CA 1.086 63.025 62.300 -0.602 0.000 1.084 54 V CB -1.020 30.125 31.823 -1.130 0.000 0.676 54 V HN 0.412 nan 8.190 nan 0.000 0.469 55 Q N -0.156 119.424 119.800 -0.367 0.000 2.439 55 Q HA -0.206 4.134 4.340 -0.001 0.000 0.325 55 Q C 0.223 176.063 176.000 -0.266 0.000 1.372 55 Q CA 0.461 56.090 55.803 -0.289 0.000 0.909 55 Q CB -1.741 26.880 28.738 -0.195 0.000 1.167 55 Q HN 1.106 nan 8.270 nan 0.000 0.418 56 A N -0.028 122.619 122.820 -0.289 0.000 2.486 56 A HA 0.713 5.032 4.320 -0.001 0.000 0.277 56 A C -1.148 176.368 177.584 -0.114 0.000 1.282 56 A CA -0.783 51.169 52.037 -0.143 0.000 0.784 56 A CB 1.241 20.253 19.000 0.020 0.000 1.350 56 A HN 0.159 nan 8.150 nan 0.000 0.454 57 D N 1.234 121.665 120.400 0.051 0.000 2.303 57 D HA 0.546 5.186 4.640 -0.001 0.000 0.236 57 D C -0.730 175.691 176.300 0.201 0.000 1.068 57 D CA 0.211 54.285 54.000 0.123 0.000 0.830 57 D CB 1.313 42.270 40.800 0.261 0.000 1.109 57 D HN 0.400 nan 8.370 nan 0.000 0.496 58 L N 1.716 122.984 121.223 0.075 0.000 2.334 58 L HA 0.510 4.849 4.340 -0.001 0.000 0.272 58 L C -0.898 176.002 176.870 0.050 0.000 1.020 58 L CA -1.028 53.919 54.840 0.178 0.000 0.812 58 L CB 1.030 43.187 42.059 0.164 0.000 1.264 58 L HN 0.262 nan 8.230 nan 0.000 0.439 59 Y N 0.885 121.286 120.300 0.169 0.000 2.346 59 Y HA 0.505 5.054 4.550 -0.001 0.000 0.332 59 Y C -0.668 175.222 175.900 -0.017 0.000 0.985 59 Y CA -0.463 57.751 58.100 0.189 0.000 1.112 59 Y CB 1.741 40.322 38.460 0.201 0.000 1.170 59 Y HN 0.240 nan 8.280 nan 0.000 0.447 60 F N 1.197 121.249 119.950 0.169 0.000 2.480 60 F HA 0.328 4.854 4.527 -0.001 0.000 0.329 60 F C 0.125 175.974 175.800 0.081 0.000 1.091 60 F CA -1.087 56.941 58.000 0.045 0.000 0.972 60 F CB 1.161 40.103 39.000 -0.097 0.000 1.150 60 F HN 0.472 nan 8.300 nan 0.000 0.467 61 H N 3.717 122.859 119.070 0.120 0.000 2.969 61 H HA 0.248 4.804 4.556 -0.001 0.000 0.269 61 H C -0.199 175.150 175.328 0.035 0.000 1.223 61 H CA 0.134 56.214 56.048 0.053 0.000 1.400 61 H CB -0.122 29.632 29.762 -0.013 0.000 1.500 61 H HN 0.533 nan 8.280 nan 0.000 0.486 62 N N 3.901 122.511 118.700 -0.150 0.000 3.451 62 N HA -0.180 4.560 4.740 -0.001 0.000 0.254 62 N C 0.534 175.994 175.510 -0.085 0.000 1.080 62 N CA 0.362 53.333 53.050 -0.132 0.000 0.672 62 N CB -1.462 36.961 38.487 -0.106 0.000 1.159 62 N HN 0.551 nan 8.380 nan 0.000 0.587 63 L N 1.535 122.713 121.223 -0.075 0.000 2.089 63 L HA -0.122 4.217 4.340 -0.001 0.000 0.213 63 L C 2.289 178.870 176.870 -0.482 0.000 1.079 63 L CA 2.773 57.525 54.840 -0.146 0.000 0.758 63 L CB -0.368 41.704 42.059 0.021 0.000 0.891 63 L HN 0.518 nan 8.230 nan 0.000 0.433 64 K N -1.657 118.379 120.400 -0.607 0.000 2.127 64 K HA -0.282 4.037 4.320 -0.001 0.000 0.208 64 K C 2.025 178.087 176.600 -0.897 0.000 1.047 64 K CA 2.134 57.621 56.287 -1.334 0.000 0.927 64 K CB -0.353 31.827 32.500 -0.532 0.000 0.716 64 K HN 0.406 nan 8.250 nan 0.000 0.450 65 F N 0.312 119.968 119.950 -0.489 0.000 2.104 65 F HA 0.064 4.591 4.527 -0.001 0.000 0.288 65 F C 2.129 177.850 175.800 -0.133 0.000 1.107 65 F CA 1.365 59.234 58.000 -0.219 0.000 1.208 65 F CB -0.607 38.322 39.000 -0.117 0.000 1.033 65 F HN 0.036 nan 8.300 nan 0.000 0.478 66 A N 0.184 122.971 122.820 -0.055 0.000 1.972 66 A HA -0.049 4.270 4.320 -0.001 0.000 0.219 66 A C 2.325 179.748 177.584 -0.268 0.000 1.169 66 A CA 1.517 53.436 52.037 -0.196 0.000 0.635 66 A CB -1.861 16.789 19.000 -0.584 0.000 0.810 66 A HN 0.540 nan 8.150 nan 0.000 0.446 67 G N -0.898 107.638 108.800 -0.441 0.000 2.535 67 G HA2 0.088 4.048 3.960 -0.001 0.000 0.218 67 G HA3 0.088 4.048 3.960 -0.001 0.000 0.218 67 G C 1.461 176.298 174.900 -0.105 0.000 1.122 67 G CA 1.257 46.173 45.100 -0.307 0.000 0.769 67 G HN 0.726 nan 8.290 nan 0.000 0.549 68 A N 0.962 123.675 122.820 -0.179 0.000 1.835 68 A HA 0.236 4.556 4.320 -0.001 0.000 0.213 68 A C 1.984 179.593 177.584 0.043 0.000 1.210 68 A CA 1.093 53.130 52.037 0.001 0.000 0.605 68 A CB -0.563 18.343 19.000 -0.157 0.000 0.860 68 A HN 0.226 nan 8.150 nan 0.000 0.447 69 F N 0.540 120.415 119.950 -0.125 0.000 2.236 69 F HA -0.159 4.368 4.527 -0.001 0.000 0.302 69 F C 2.021 177.824 175.800 0.005 0.000 1.073 69 F CA 1.005 58.959 58.000 -0.077 0.000 1.336 69 F CB -0.624 38.285 39.000 -0.152 0.000 1.040 69 F HN 0.142 nan 8.300 nan 0.000 0.507 70 I N -0.703 119.994 120.570 0.212 0.000 2.333 70 I HA -0.236 3.934 4.170 -0.001 0.000 0.246 70 I C 2.275 178.431 176.117 0.065 0.000 1.106 70 I CA 0.632 62.008 61.300 0.127 0.000 1.411 70 I CB -0.337 37.687 38.000 0.040 0.000 1.082 70 I HN 0.025 nan 8.210 nan 0.000 0.420 71 I N 1.161 121.763 120.570 0.054 0.000 2.226 71 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 71 I C 2.089 178.212 176.117 0.010 0.000 1.100 71 I CA 1.681 62.967 61.300 -0.024 0.000 1.374 71 I CB -1.615 36.467 38.000 0.136 0.000 1.057 71 I HN 0.277 nan 8.210 nan 0.000 0.413 72 N N 0.123 118.852 118.700 0.048 0.000 2.094 72 N HA -0.256 4.483 4.740 -0.001 0.000 0.191 72 N C 1.636 177.196 175.510 0.083 0.000 1.023 72 N CA 1.539 54.609 53.050 0.034 0.000 0.857 72 N CB -0.485 37.993 38.487 -0.015 0.000 1.013 72 N HN 0.472 nan 8.380 nan 0.000 0.426 73 W N 1.043 122.318 121.300 -0.042 0.000 2.407 73 W HA 0.072 4.731 4.660 -0.001 0.000 0.305 73 W C 1.671 178.178 176.519 -0.020 0.000 1.196 73 W CA 0.802 58.135 57.345 -0.021 0.000 1.311 73 W CB -0.317 29.133 29.460 -0.016 0.000 1.135 73 W HN -0.020 nan 8.180 nan 0.000 0.514 74 L N 0.607 121.994 121.223 0.274 0.000 2.079 74 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 74 L C 2.526 179.468 176.870 0.120 0.000 1.081 74 L CA 1.339 56.227 54.840 0.079 0.000 0.752 74 L CB -0.733 41.080 42.059 -0.410 0.000 0.896 74 L HN -0.002 nan 8.230 nan 0.000 0.433 75 E N 0.306 120.537 120.200 0.051 0.000 2.107 75 E HA -0.097 4.253 4.350 -0.001 0.000 0.191 75 E C 1.666 178.264 176.600 -0.004 0.000 0.982 75 E CA 0.877 57.332 56.400 0.092 0.000 0.809 75 E CB 0.022 29.773 29.700 0.085 0.000 0.756 75 E HN 0.481 nan 8.360 nan 0.000 0.459 76 R N 1.045 121.481 120.500 -0.105 0.000 2.555 76 R HA 0.178 4.518 4.340 -0.001 0.000 0.272 76 R C 0.352 176.459 176.300 -0.323 0.000 1.089 76 R CA 0.016 56.011 56.100 -0.175 0.000 1.126 76 R CB 0.114 30.312 30.300 -0.170 0.000 1.250 76 R HN -0.023 nan 8.270 nan 0.000 0.551 77 N N -0.211 118.305 118.700 -0.306 0.000 2.453 77 N HA 0.056 4.795 4.740 -0.001 0.000 0.267 77 N C 0.079 175.474 175.510 -0.192 0.000 1.482 77 N CA 0.486 53.295 53.050 -0.402 0.000 0.841 77 N CB 1.854 39.693 38.487 -1.082 0.000 1.408 77 N HN 0.380 nan 8.380 nan 0.000 0.490 78 G N 0.548 109.254 108.800 -0.157 0.000 2.131 78 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.223 78 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.223 78 G C -0.330 174.319 174.900 -0.418 0.000 0.990 78 G CA -0.128 44.802 45.100 -0.284 0.000 0.671 78 G HN 0.248 nan 8.290 nan 0.000 0.521 79 F N 0.276 120.240 119.950 0.024 0.000 2.579 79 F HA 0.800 5.326 4.527 -0.001 0.000 0.324 79 F C 0.440 176.383 175.800 0.238 0.000 1.058 79 F CA -0.440 57.649 58.000 0.149 0.000 0.944 79 F CB 2.221 41.340 39.000 0.197 0.000 1.245 79 F HN 0.285 nan 8.300 nan 0.000 0.477 80 K N -0.031 120.666 120.400 0.495 0.000 2.587 80 K HA 0.266 4.585 4.320 -0.001 0.000 0.276 80 K C -1.826 174.709 176.600 -0.108 0.000 0.956 80 K CA -1.032 55.417 56.287 0.271 0.000 0.857 80 K CB 1.367 33.946 32.500 0.132 0.000 1.431 80 K HN 0.646 nan 8.250 nan 0.000 0.420 81 W N 1.949 122.873 121.300 -0.627 0.000 2.187 81 W HA 0.220 4.880 4.660 -0.001 0.000 0.348 81 W C -0.128 176.174 176.519 -0.362 0.000 1.282 81 W CA 1.681 58.568 57.345 -0.763 0.000 1.271 81 W CB 0.724 29.789 29.460 -0.659 0.000 1.170 81 W HN 0.623 nan 8.180 nan 0.000 0.583 82 S N 4.163 119.198 115.700 -1.108 0.000 2.240 82 S HA 0.345 4.814 4.470 -0.001 0.000 0.234 82 S C 0.357 174.248 174.600 -1.181 0.000 0.850 82 S CA -0.176 57.524 58.200 -0.832 0.000 1.015 82 S CB -0.183 62.814 63.200 -0.338 0.000 1.268 82 S HN 1.121 nan 8.310 nan 0.000 0.384 83 A N 2.930 124.835 122.820 -1.525 0.000 2.009 83 A HA -0.118 4.201 4.320 -0.001 0.000 0.222 83 A C 1.330 178.687 177.584 -0.377 0.000 1.175 83 A CA 2.031 53.591 52.037 -0.795 0.000 0.651 83 A CB -0.364 18.543 19.000 -0.154 0.000 0.815 83 A HN 0.809 nan 8.150 nan 0.000 0.459 84 D N -0.293 119.940 120.400 -0.278 0.000 2.370 84 D HA 0.306 4.946 4.640 -0.001 0.000 0.230 84 D C 0.872 177.099 176.300 -0.123 0.000 1.143 84 D CA 0.805 54.712 54.000 -0.154 0.000 0.834 84 D CB -0.564 40.176 40.800 -0.100 0.000 0.944 84 D HN 0.541 nan 8.370 nan 0.000 0.504 85 G N 1.590 110.285 108.800 -0.176 0.000 2.344 85 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.204 85 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.204 85 G C -0.127 174.798 174.900 0.043 0.000 0.347 85 G CA 0.243 45.294 45.100 -0.082 0.000 1.000 85 G HN 0.312 nan 8.290 nan 0.000 0.408 86 L N 4.194 125.427 121.223 0.017 0.000 2.301 86 L HA 0.553 4.892 4.340 -0.001 0.000 0.264 86 L C -2.094 174.832 176.870 0.093 0.000 1.016 86 L CA -2.777 52.096 54.840 0.056 0.000 0.821 86 L CB 2.240 44.289 42.059 -0.017 0.000 1.346 86 L HN 0.131 nan 8.230 nan 0.000 0.429 87 P HA 0.032 nan 4.420 nan 0.000 0.262 87 P C -0.449 176.860 177.300 0.015 0.000 1.182 87 P CA 0.538 63.684 63.100 0.076 0.000 0.761 87 P CB 0.204 31.936 31.700 0.052 0.000 0.795 88 N N -0.738 117.975 118.700 0.023 0.000 2.741 88 N HA -0.149 4.590 4.740 -0.001 0.000 0.250 88 N C -0.505 175.053 175.510 0.080 0.000 1.115 88 N CA 1.415 54.336 53.050 -0.214 0.000 0.724 88 N CB -1.602 36.605 38.487 -0.467 0.000 1.090 88 N HN 0.355 nan 8.380 nan 0.000 0.558 89 T N 0.014 114.722 114.554 0.258 0.000 2.940 89 T HA 0.625 4.974 4.350 -0.001 0.000 0.288 89 T C -0.751 174.129 174.700 0.301 0.000 1.033 89 T CA -0.442 61.784 62.100 0.210 0.000 1.033 89 T CB 1.306 70.180 68.868 0.010 0.000 1.079 89 T HN 0.234 nan 8.240 nan 0.000 0.496 90 Y N 1.065 121.377 120.300 0.019 0.000 2.330 90 Y HA 0.703 5.253 4.550 -0.001 0.000 0.324 90 Y C -0.896 174.847 175.900 -0.262 0.000 1.093 90 Y CA -1.306 56.751 58.100 -0.073 0.000 1.103 90 Y CB 0.619 39.061 38.460 -0.030 0.000 1.183 90 Y HN 0.509 nan 8.280 nan 0.000 0.433 91 N N 2.172 120.685 118.700 -0.313 0.000 2.476 91 N HA 0.782 5.521 4.740 -0.001 0.000 0.276 91 N C -0.644 174.815 175.510 -0.085 0.000 1.204 91 N CA 0.419 53.145 53.050 -0.539 0.000 0.974 91 N CB 1.756 39.968 38.487 -0.459 0.000 1.204 91 N HN 0.983 nan 8.380 nan 0.000 0.543 92 T N -1.806 112.792 114.554 0.074 0.000 2.754 92 T HA 0.586 4.935 4.350 -0.001 0.000 0.296 92 T C -0.857 173.941 174.700 0.164 0.000 1.205 92 T CA -0.775 61.439 62.100 0.189 0.000 1.009 92 T CB 0.479 69.514 68.868 0.279 0.000 1.368 92 T HN 0.315 nan 8.240 nan 0.000 0.509 93 I N 1.355 121.997 120.570 0.121 0.000 2.540 93 I HA 0.469 4.638 4.170 -0.001 0.000 0.280 93 I C -1.195 174.948 176.117 0.044 0.000 1.083 93 I CA -0.667 60.676 61.300 0.071 0.000 1.080 93 I CB 1.211 39.260 38.000 0.081 0.000 1.205 93 I HN 0.554 nan 8.210 nan 0.000 0.459 94 I N 4.321 124.858 120.570 -0.056 0.000 2.686 94 I HA 0.349 4.519 4.170 -0.001 0.000 0.295 94 I C 0.142 176.174 176.117 -0.142 0.000 1.114 94 I CA -0.601 60.611 61.300 -0.146 0.000 1.038 94 I CB 2.651 40.414 38.000 -0.395 0.000 1.238 94 I HN 0.487 nan 8.210 nan 0.000 0.420 95 S N 4.609 120.246 115.700 -0.107 0.000 2.616 95 S HA 0.365 4.834 4.470 -0.001 0.000 0.277 95 S C 0.987 175.529 174.600 -0.097 0.000 1.234 95 S CA -0.688 57.453 58.200 -0.097 0.000 1.028 95 S CB 1.896 65.067 63.200 -0.049 0.000 0.988 95 S HN 0.808 nan 8.310 nan 0.000 0.522 96 R N 0.571 121.025 120.500 -0.078 0.000 2.185 96 R HA -0.118 4.222 4.340 -0.001 0.000 0.247 96 R C 1.152 177.418 176.300 -0.055 0.000 1.159 96 R CA 1.541 57.602 56.100 -0.066 0.000 0.988 96 R CB -0.323 29.951 30.300 -0.043 0.000 0.871 96 R HN 0.696 nan 8.270 nan 0.000 0.458 97 M N -0.777 118.803 119.600 -0.033 0.000 2.595 97 M HA 0.142 4.621 4.480 -0.001 0.000 0.248 97 M C 1.053 177.348 176.300 -0.008 0.000 1.119 97 M CA 1.074 56.371 55.300 -0.005 0.000 1.079 97 M CB 0.126 32.742 32.600 0.026 0.000 1.472 97 M HN 0.442 nan 8.290 nan 0.000 0.501 98 G N 1.586 110.351 108.800 -0.059 0.000 2.164 98 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.212 98 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.212 98 G C -0.198 174.759 174.900 0.094 0.000 1.031 98 G CA -0.312 44.740 45.100 -0.080 0.000 0.730 98 G HN 0.493 nan 8.290 nan 0.000 0.501 99 Q N -0.679 119.201 119.800 0.135 0.000 2.325 99 Q HA 0.473 4.812 4.340 -0.001 0.000 0.262 99 Q C -0.519 175.720 176.000 0.399 0.000 0.968 99 Q CA -0.817 55.172 55.803 0.310 0.000 0.877 99 Q CB 1.109 30.039 28.738 0.320 0.000 1.253 99 Q HN 0.354 nan 8.270 nan 0.000 0.448 100 W N 2.360 123.720 121.300 0.101 0.000 2.322 100 W HA 0.195 4.855 4.660 -0.001 0.000 0.307 100 W C 0.116 176.700 176.519 0.108 0.000 1.220 100 W CA -0.227 57.206 57.345 0.145 0.000 1.210 100 W CB 0.092 29.597 29.460 0.074 0.000 1.223 100 W HN 0.720 nan 8.180 nan 0.000 0.511 101 Y N 0.995 121.437 120.300 0.236 0.000 2.607 101 Y HA 0.347 4.897 4.550 -0.001 0.000 0.276 101 Y C 0.728 176.750 175.900 0.203 0.000 1.117 101 Y CA -0.221 58.000 58.100 0.201 0.000 1.273 101 Y CB 0.375 38.921 38.460 0.144 0.000 1.282 101 Y HN 0.296 nan 8.280 nan 0.000 0.514 102 M N -0.138 119.639 119.600 0.295 0.000 2.490 102 M HA 0.429 4.908 4.480 -0.001 0.000 0.286 102 M C -2.547 173.794 176.300 0.067 0.000 1.185 102 M CA -0.335 55.011 55.300 0.076 0.000 0.912 102 M CB 1.924 34.525 32.600 0.003 0.000 1.744 102 M HN -0.044 nan 8.290 nan 0.000 0.494 103 I N 3.107 123.660 120.570 -0.027 0.000 2.439 103 I HA 0.295 4.464 4.170 -0.001 0.000 0.285 103 I C -1.226 174.858 176.117 -0.054 0.000 1.021 103 I CA -0.494 60.832 61.300 0.044 0.000 1.091 103 I CB 1.792 39.841 38.000 0.081 0.000 1.242 103 I HN 0.573 nan 8.210 nan 0.000 0.439 104 D N 8.332 128.727 120.400 -0.009 0.000 2.485 104 D HA 0.346 4.986 4.640 -0.001 0.000 0.229 104 D C -0.215 176.099 176.300 0.023 0.000 1.101 104 D CA -0.311 53.681 54.000 -0.014 0.000 0.906 104 D CB 0.664 41.451 40.800 -0.022 0.000 1.019 104 D HN 0.326 nan 8.370 nan 0.000 0.516 105 I N 3.214 123.778 120.570 -0.009 0.000 2.421 105 I HA 0.063 4.233 4.170 -0.001 0.000 0.291 105 I C 0.630 176.780 176.117 0.055 0.000 1.089 105 I CA -0.375 60.912 61.300 -0.022 0.000 1.354 105 I CB 0.716 38.598 38.000 -0.197 0.000 1.413 105 I HN 0.278 nan 8.210 nan 0.000 0.513 106 C N 7.263 126.636 119.300 0.122 0.000 2.358 106 C HA 0.483 4.942 4.460 -0.001 0.000 0.342 106 C C 1.239 176.356 174.990 0.211 0.000 1.234 106 C CA -0.427 58.657 59.018 0.110 0.000 1.969 106 C CB 0.487 28.252 27.740 0.043 0.000 2.346 106 C HN 0.873 nan 8.230 nan 0.000 0.525 107 L N 3.968 125.268 121.223 0.128 0.000 2.609 107 L HA 0.468 4.807 4.340 -0.001 0.000 0.230 107 L C 1.217 178.137 176.870 0.082 0.000 1.064 107 L CA 0.762 55.686 54.840 0.139 0.000 0.873 107 L CB -0.101 42.019 42.059 0.101 0.000 1.139 107 L HN 0.929 nan 8.230 nan 0.000 0.490 108 G N -1.637 107.196 108.800 0.056 0.000 2.333 108 G HA2 0.242 4.201 3.960 -0.001 0.000 0.288 108 G HA3 0.242 4.201 3.960 -0.001 0.000 0.288 108 G C -2.272 172.674 174.900 0.076 0.000 1.286 108 G CA -0.620 44.559 45.100 0.131 0.000 0.865 108 G HN -0.254 nan 8.290 nan 0.000 0.506 109 Y N -0.338 119.960 120.300 -0.003 0.000 2.536 109 Y HA 0.786 5.335 4.550 -0.001 0.000 0.347 109 Y C 0.070 175.969 175.900 -0.001 0.000 1.000 109 Y CA -1.090 57.008 58.100 -0.004 0.000 1.051 109 Y CB 2.666 41.116 38.460 -0.017 0.000 1.259 109 Y HN 0.519 nan 8.280 nan 0.000 0.468 110 K N 1.422 121.901 120.400 0.133 0.000 2.675 110 K HA 0.618 4.938 4.320 -0.001 0.000 0.224 110 K C 0.124 176.772 176.600 0.079 0.000 1.003 110 K CA 0.295 56.630 56.287 0.079 0.000 1.034 110 K CB 0.571 33.093 32.500 0.036 0.000 1.218 110 K HN 0.854 nan 8.250 nan 0.000 0.507 111 G N 3.740 112.589 108.800 0.081 0.000 2.833 111 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.260 111 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.260 111 G C 0.081 175.037 174.900 0.094 0.000 1.412 111 G CA 0.119 45.258 45.100 0.065 0.000 0.986 111 G HN 0.451 nan 8.290 nan 0.000 0.556 112 K N 0.402 120.864 120.400 0.104 0.000 2.447 112 K HA 0.244 4.563 4.320 -0.001 0.000 0.205 112 K C 0.940 177.658 176.600 0.197 0.000 1.059 112 K CA -0.358 56.012 56.287 0.138 0.000 1.065 112 K CB 1.256 33.800 32.500 0.072 0.000 0.885 112 K HN 0.382 nan 8.250 nan 0.000 0.545 113 R N 2.309 122.891 120.500 0.136 0.000 2.357 113 R HA 0.139 4.479 4.340 -0.001 0.000 0.296 113 R C -0.570 175.677 176.300 -0.088 0.000 1.052 113 R CA -0.196 55.934 56.100 0.050 0.000 0.988 113 R CB 0.773 31.088 30.300 0.025 0.000 1.025 113 R HN -0.155 nan 8.270 nan 0.000 0.469 114 K N 5.542 125.783 120.400 -0.264 0.000 2.285 114 K HA 0.164 4.484 4.320 -0.001 0.000 0.286 114 K C -0.452 176.008 176.600 -0.234 0.000 1.072 114 K CA -0.560 55.317 56.287 -0.682 0.000 0.913 114 K CB 0.593 32.656 32.500 -0.729 0.000 1.067 114 K HN 0.437 nan 8.250 nan 0.000 0.479 115 I N 7.516 127.931 120.570 -0.259 0.000 2.308 115 I HA 0.142 4.311 4.170 -0.001 0.000 0.293 115 I C 0.211 176.346 176.117 0.029 0.000 1.078 115 I CA -0.020 61.246 61.300 -0.058 0.000 1.292 115 I CB -0.287 37.673 38.000 -0.067 0.000 1.423 115 I HN 0.763 nan 8.210 nan 0.000 0.493 116 H N 3.065 122.033 119.070 -0.169 0.000 2.948 116 H HA 0.539 5.095 4.556 -0.001 0.000 0.315 116 H C -1.466 173.768 175.328 -0.156 0.000 1.360 116 H CA -0.965 54.993 56.048 -0.150 0.000 1.125 116 H CB 1.534 31.206 29.762 -0.150 0.000 1.844 116 H HN 0.226 nan 8.280 nan 0.000 0.529 117 T N 1.864 116.276 114.554 -0.237 0.000 2.965 117 T HA 0.382 4.731 4.350 -0.001 0.000 0.306 117 T C -0.403 174.152 174.700 -0.242 0.000 0.991 117 T CA -0.530 61.373 62.100 -0.328 0.000 1.001 117 T CB 0.976 69.635 68.868 -0.350 0.000 0.984 117 T HN 0.456 nan 8.240 nan 0.000 0.446 118 V N 5.031 124.790 119.914 -0.258 0.000 2.567 118 V HA 0.512 4.632 4.120 -0.001 0.000 0.289 118 V C 0.131 176.008 176.094 -0.361 0.000 1.049 118 V CA -0.738 61.384 62.300 -0.297 0.000 0.969 118 V CB 1.234 32.835 31.823 -0.370 0.000 0.995 118 V HN 0.765 nan 8.190 nan 0.000 0.471 119 I N 4.596 124.943 120.570 -0.373 0.000 2.389 119 I HA 0.460 4.630 4.170 -0.001 0.000 0.288 119 I C -0.873 175.053 176.117 -0.318 0.000 0.999 119 I CA -0.384 60.794 61.300 -0.203 0.000 1.129 119 I CB 1.137 39.133 38.000 -0.006 0.000 1.288 119 I HN 0.526 nan 8.210 nan 0.000 0.444 120 Y N 2.962 123.171 120.300 -0.153 0.000 2.602 120 Y HA 0.373 4.922 4.550 -0.001 0.000 0.330 120 Y C 0.013 175.937 175.900 0.041 0.000 1.114 120 Y CA -0.758 57.263 58.100 -0.132 0.000 1.182 120 Y CB 1.159 39.366 38.460 -0.421 0.000 1.305 120 Y HN 0.428 nan 8.280 nan 0.000 0.502 121 D N -0.448 120.127 120.400 0.291 0.000 2.329 121 D HA 0.173 4.812 4.640 -0.001 0.000 0.232 121 D C 0.544 176.982 176.300 0.230 0.000 1.088 121 D CA -0.269 53.851 54.000 0.199 0.000 0.835 121 D CB 1.269 42.105 40.800 0.061 0.000 1.078 121 D HN 0.500 nan 8.370 nan 0.000 0.495 122 S N 3.348 119.211 115.700 0.271 0.000 2.453 122 S HA -0.149 4.320 4.470 -0.001 0.000 0.231 122 S C 1.809 176.440 174.600 0.051 0.000 1.005 122 S CA 0.054 58.410 58.200 0.260 0.000 0.949 122 S CB -0.215 63.193 63.200 0.347 0.000 0.774 122 S HN 0.494 nan 8.310 nan 0.000 0.510 123 L N 1.526 122.608 121.223 -0.236 0.000 2.191 123 L HA 0.097 4.437 4.340 -0.001 0.000 0.212 123 L C 2.109 178.862 176.870 -0.194 0.000 1.103 123 L CA 1.570 56.164 54.840 -0.411 0.000 0.769 123 L CB -0.523 41.226 42.059 -0.516 0.000 0.908 123 L HN 0.112 nan 8.230 nan 0.000 0.438 124 K N -0.369 119.945 120.400 -0.143 0.000 2.288 124 K HA -0.078 4.241 4.320 -0.001 0.000 0.201 124 K C 1.863 178.420 176.600 -0.071 0.000 1.048 124 K CA 0.896 57.097 56.287 -0.144 0.000 0.956 124 K CB 0.029 32.410 32.500 -0.199 0.000 0.746 124 K HN 0.425 nan 8.250 nan 0.000 0.461 125 K N -0.066 120.318 120.400 -0.028 0.000 2.308 125 K HA 0.201 4.520 4.320 -0.001 0.000 0.197 125 K C 0.402 176.995 176.600 -0.010 0.000 1.049 125 K CA 0.256 56.526 56.287 -0.028 0.000 0.991 125 K CB 0.602 33.069 32.500 -0.056 0.000 0.836 125 K HN -0.036 nan 8.250 nan 0.000 0.500 126 L N 1.833 123.067 121.223 0.019 0.000 2.481 126 L HA 0.284 4.623 4.340 -0.001 0.000 0.255 126 L C -2.535 174.339 176.870 0.006 0.000 1.192 126 L CA -1.640 53.262 54.840 0.104 0.000 0.924 126 L CB 1.747 43.891 42.059 0.140 0.000 1.179 126 L HN -0.269 nan 8.230 nan 0.000 0.491 127 P HA 0.032 nan 4.420 nan 0.000 0.271 127 P C -0.922 175.831 177.300 -0.912 0.000 1.601 127 P CA 0.934 63.673 63.100 -0.601 0.000 0.856 127 P CB -0.448 30.876 31.700 -0.626 0.000 1.820 128 F N -1.556 118.454 119.950 0.100 0.000 2.662 128 F HA 0.503 5.030 4.527 -0.001 0.000 0.312 128 F C -2.473 173.413 175.800 0.143 0.000 1.113 128 F CA -3.073 54.980 58.000 0.087 0.000 0.951 128 F CB 0.670 39.704 39.000 0.057 0.000 1.344 128 F HN -0.315 nan 8.300 nan 0.000 0.462 129 P HA 0.173 nan 4.420 nan 0.000 0.274 129 P C 0.705 178.018 177.300 0.022 0.000 1.231 129 P CA -0.267 62.927 63.100 0.155 0.000 0.790 129 P CB 0.943 32.697 31.700 0.091 0.000 0.951 130 V N 1.774 121.633 119.914 -0.093 0.000 2.282 130 V HA -0.284 3.836 4.120 -0.001 0.000 0.249 130 V C 2.170 178.176 176.094 -0.146 0.000 1.057 130 V CA 1.791 63.953 62.300 -0.230 0.000 1.032 130 V CB -1.024 30.672 31.823 -0.212 0.000 0.645 130 V HN 0.592 nan 8.190 nan 0.000 0.447 131 K N 0.528 120.880 120.400 -0.079 0.000 2.020 131 K HA -0.242 4.077 4.320 -0.001 0.000 0.212 131 K C 2.172 178.740 176.600 -0.053 0.000 1.050 131 K CA 1.907 58.160 56.287 -0.058 0.000 0.929 131 K CB -0.495 31.984 32.500 -0.034 0.000 0.714 131 K HN 0.477 nan 8.250 nan 0.000 0.443 132 K N 0.904 121.287 120.400 -0.029 0.000 2.057 132 K HA -0.060 4.260 4.320 -0.001 0.000 0.207 132 K C 2.271 178.823 176.600 -0.080 0.000 1.049 132 K CA 0.968 57.239 56.287 -0.027 0.000 0.931 132 K CB -0.089 32.433 32.500 0.035 0.000 0.714 132 K HN 0.032 nan 8.250 nan 0.000 0.440 133 I N 0.997 121.481 120.570 -0.143 0.000 2.163 133 I HA -0.293 3.877 4.170 -0.001 0.000 0.243 133 I C 2.515 178.477 176.117 -0.259 0.000 1.085 133 I CA 1.285 62.368 61.300 -0.362 0.000 1.347 133 I CB -0.515 37.154 38.000 -0.552 0.000 1.044 133 I HN 0.271 nan 8.210 nan 0.000 0.408 134 A N 0.812 123.525 122.820 -0.179 0.000 1.883 134 A HA -0.281 4.039 4.320 -0.001 0.000 0.217 134 A C 2.410 179.990 177.584 -0.007 0.000 1.186 134 A CA 2.116 54.097 52.037 -0.093 0.000 0.624 134 A CB -0.571 18.375 19.000 -0.090 0.000 0.822 134 A HN 0.374 nan 8.150 nan 0.000 0.444 135 K N -0.499 119.894 120.400 -0.011 0.000 1.985 135 K HA -0.197 4.122 4.320 -0.001 0.000 0.210 135 K C 1.429 178.049 176.600 0.033 0.000 1.047 135 K CA 1.780 58.069 56.287 0.004 0.000 0.932 135 K CB -0.284 32.209 32.500 -0.013 0.000 0.716 135 K HN 0.399 nan 8.250 nan 0.000 0.439 136 D N -0.152 120.283 120.400 0.058 0.000 2.178 136 D HA -0.144 4.495 4.640 -0.001 0.000 0.201 136 D C 1.574 177.928 176.300 0.091 0.000 0.980 136 D CA 1.047 55.078 54.000 0.051 0.000 0.842 136 D CB -0.104 40.693 40.800 -0.006 0.000 0.948 136 D HN 0.234 nan 8.370 nan 0.000 0.472 137 F N 0.408 120.290 119.950 -0.113 0.000 2.776 137 F HA 0.180 4.707 4.527 -0.001 0.000 0.300 137 F C 0.712 176.474 175.800 -0.063 0.000 1.116 137 F CA -0.126 57.823 58.000 -0.084 0.000 1.375 137 F CB -0.157 38.794 39.000 -0.082 0.000 1.109 137 F HN -0.250 nan 8.300 nan 0.000 0.585 138 K N 0.980 121.446 120.400 0.110 0.000 3.239 138 K HA -0.183 4.137 4.320 -0.001 0.000 0.270 138 K C -0.923 175.702 176.600 0.042 0.000 1.049 138 K CA 0.139 56.452 56.287 0.044 0.000 0.769 138 K CB -2.047 30.461 32.500 0.013 0.000 1.305 138 K HN 0.233 nan 8.250 nan 0.000 0.469 139 L N 0.814 122.059 121.223 0.037 0.000 2.322 139 L HA 0.284 4.623 4.340 -0.001 0.000 0.281 139 L C 0.761 177.619 176.870 -0.020 0.000 1.014 139 L CA -0.993 53.851 54.840 0.007 0.000 0.815 139 L CB 1.763 43.816 42.059 -0.011 0.000 1.247 139 L HN 0.030 nan 8.230 nan 0.000 0.421 140 T N 2.311 116.850 114.554 -0.024 0.000 2.819 140 T HA 0.108 4.457 4.350 -0.001 0.000 0.282 140 T C -0.173 174.502 174.700 -0.042 0.000 1.013 140 T CA 0.286 62.367 62.100 -0.031 0.000 1.159 140 T CB 0.621 69.467 68.868 -0.036 0.000 1.007 140 T HN 0.364 nan 8.240 nan 0.000 0.514 141 V N 6.029 125.924 119.914 -0.031 0.000 2.668 141 V HA 0.474 4.593 4.120 -0.001 0.000 0.304 141 V C -0.647 175.447 176.094 -0.001 0.000 1.071 141 V CA -1.050 61.235 62.300 -0.025 0.000 0.894 141 V CB 1.554 33.358 31.823 -0.032 0.000 1.008 141 V HN 0.811 nan 8.190 nan 0.000 0.425 142 L N 6.300 127.540 121.223 0.027 0.000 2.380 142 L HA 0.436 4.775 4.340 -0.001 0.000 0.273 142 L C 0.593 177.536 176.870 0.122 0.000 1.138 142 L CA -0.190 54.686 54.840 0.060 0.000 0.832 142 L CB 0.719 42.803 42.059 0.042 0.000 1.124 142 L HN 0.608 nan 8.230 nan 0.000 0.454 143 K N 1.697 122.150 120.400 0.089 0.000 2.126 143 K HA 0.582 4.901 4.320 -0.001 0.000 0.257 143 K C 0.423 177.108 176.600 0.141 0.000 1.007 143 K CA 0.176 56.508 56.287 0.077 0.000 0.928 143 K CB 1.077 33.599 32.500 0.036 0.000 1.013 143 K HN 0.820 nan 8.250 nan 0.000 0.473 144 G N 1.040 109.875 108.800 0.059 0.000 2.728 144 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.294 144 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.294 144 G C -1.311 173.500 174.900 -0.150 0.000 1.342 144 G CA -0.588 44.530 45.100 0.030 0.000 0.866 144 G HN 0.650 nan 8.290 nan 0.000 0.534 145 D N -1.178 119.023 120.400 -0.331 0.000 2.654 145 D HA 0.406 5.045 4.640 -0.001 0.000 0.231 145 D C 0.386 176.294 176.300 -0.654 0.000 1.239 145 D CA -0.529 53.015 54.000 -0.760 0.000 0.790 145 D CB 1.965 42.405 40.800 -0.601 0.000 1.480 145 D HN 0.591 nan 8.370 nan 0.000 0.442 146 I N 1.509 121.665 120.570 -0.690 0.000 2.826 146 I HA -0.106 4.063 4.170 -0.001 0.000 0.295 146 I C 0.997 177.016 176.117 -0.163 0.000 1.213 146 I CA 0.474 61.693 61.300 -0.134 0.000 1.436 146 I CB 0.234 38.352 38.000 0.196 0.000 1.348 146 I HN 0.196 nan 8.210 nan 0.000 0.570 147 D N 6.849 127.213 120.400 -0.061 0.000 2.402 147 D HA -0.083 4.557 4.640 -0.001 0.000 0.268 147 D C 0.819 177.076 176.300 -0.072 0.000 1.294 147 D CA 0.616 54.523 54.000 -0.156 0.000 0.945 147 D CB 0.354 41.115 40.800 -0.064 0.000 1.112 147 D HN 0.440 nan 8.370 nan 0.000 0.517 148 Y N 2.101 122.191 120.300 -0.350 0.000 2.242 148 Y HA -0.199 4.350 4.550 -0.001 0.000 0.291 148 Y C 0.925 176.689 175.900 -0.226 0.000 1.137 148 Y CA 0.237 58.193 58.100 -0.241 0.000 1.181 148 Y CB 0.148 38.487 38.460 -0.202 0.000 0.989 148 Y HN 0.506 nan 8.280 nan 0.000 0.527 149 H N -0.059 119.082 119.070 0.118 0.000 2.702 149 H HA 0.458 5.014 4.556 -0.001 0.000 0.252 149 H C -0.767 174.539 175.328 -0.037 0.000 1.493 149 H CA -0.927 55.138 56.048 0.029 0.000 1.273 149 H CB 0.003 29.785 29.762 0.034 0.000 1.537 149 H HN -0.046 nan 8.280 nan 0.000 0.547 150 K N 2.534 122.923 120.400 -0.019 0.000 2.615 150 K HA 0.171 4.490 4.320 -0.001 0.000 0.249 150 K C -0.934 175.526 176.600 -0.234 0.000 0.977 150 K CA -0.574 55.651 56.287 -0.104 0.000 0.833 150 K CB 1.709 34.118 32.500 -0.151 0.000 1.208 150 K HN 0.571 nan 8.250 nan 0.000 0.443 151 E N 3.199 123.300 120.200 -0.166 0.000 2.652 151 E HA -0.094 4.256 4.350 -0.001 0.000 0.255 151 E C -0.665 175.733 176.600 -0.337 0.000 0.952 151 E CA 0.823 57.110 56.400 -0.188 0.000 0.947 151 E CB 0.482 30.122 29.700 -0.099 0.000 0.912 151 E HN 0.294 nan 8.360 nan 0.000 0.489 152 R N 4.620 124.883 120.500 -0.394 0.000 2.487 152 R HA 0.266 4.605 4.340 -0.001 0.000 0.288 152 R C -2.452 173.737 176.300 -0.185 0.000 1.394 152 R CA -1.758 54.008 56.100 -0.558 0.000 1.155 152 R CB 1.035 30.722 30.300 -1.022 0.000 1.156 152 R HN 0.343 nan 8.270 nan 0.000 0.553 153 P HA -0.017 nan 4.420 nan 0.000 0.271 153 P C -0.036 177.332 177.300 0.113 0.000 1.233 153 P CA -0.456 62.671 63.100 0.046 0.000 0.789 153 P CB 0.591 32.329 31.700 0.064 0.000 0.951 154 V N 1.233 121.210 119.914 0.105 0.000 2.814 154 V HA 0.155 4.274 4.120 -0.001 0.000 0.307 154 V C 1.678 177.862 176.094 0.149 0.000 1.089 154 V CA 1.622 64.001 62.300 0.132 0.000 1.212 154 V CB -0.605 31.280 31.823 0.104 0.000 0.912 154 V HN 1.039 nan 8.190 nan 0.000 0.497 155 G N 2.917 111.820 108.800 0.173 0.000 2.153 155 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.252 155 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.252 155 G C 0.006 175.003 174.900 0.160 0.000 0.994 155 G CA 0.398 45.588 45.100 0.150 0.000 0.698 155 G HN 1.276 nan 8.290 nan 0.000 0.521 156 Y N 0.966 121.322 120.300 0.094 0.000 2.890 156 Y HA 0.286 4.835 4.550 -0.001 0.000 0.341 156 Y C 0.833 176.794 175.900 0.101 0.000 1.269 156 Y CA 0.686 58.828 58.100 0.071 0.000 1.517 156 Y CB 0.562 39.044 38.460 0.037 0.000 1.314 156 Y HN 0.274 nan 8.280 nan 0.000 0.622 157 K N 7.461 127.370 120.400 -0.818 0.000 2.253 157 K HA 0.355 4.674 4.320 -0.001 0.000 0.277 157 K C -0.884 175.203 176.600 -0.855 0.000 1.053 157 K CA -0.445 55.478 56.287 -0.606 0.000 0.892 157 K CB 0.226 32.511 32.500 -0.358 0.000 1.102 157 K HN 0.762 nan 8.250 nan 0.000 0.469 158 I N 4.744 125.141 120.570 -0.288 0.000 2.533 158 I HA -0.048 4.122 4.170 -0.001 0.000 0.284 158 I C 1.160 177.284 176.117 0.011 0.000 1.109 158 I CA -0.086 61.233 61.300 0.032 0.000 1.412 158 I CB 0.850 38.979 38.000 0.215 0.000 1.396 158 I HN 0.745 nan 8.210 nan 0.000 0.543 159 T N 3.569 118.185 114.554 0.104 0.000 2.766 159 T HA 0.180 4.529 4.350 -0.001 0.000 0.295 159 T C -1.821 172.936 174.700 0.095 0.000 1.024 159 T CA -1.379 60.766 62.100 0.076 0.000 1.018 159 T CB 0.959 69.900 68.868 0.122 0.000 1.002 159 T HN 0.340 nan 8.240 nan 0.000 0.532 160 P HA -0.001 nan 4.420 nan 0.000 0.219 160 P C 1.356 178.713 177.300 0.094 0.000 1.150 160 P CA 0.870 63.994 63.100 0.039 0.000 0.814 160 P CB 0.079 31.769 31.700 -0.018 0.000 0.787 161 E N 0.302 120.542 120.200 0.067 0.000 2.017 161 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 161 E C 1.918 178.565 176.600 0.078 0.000 0.997 161 E CA 1.112 57.517 56.400 0.007 0.000 0.804 161 E CB -0.591 29.140 29.700 0.052 0.000 0.757 161 E HN 0.420 nan 8.360 nan 0.000 0.448 162 E N 0.362 120.715 120.200 0.255 0.000 2.118 162 E HA -0.232 4.118 4.350 -0.001 0.000 0.195 162 E C 1.954 178.711 176.600 0.262 0.000 0.992 162 E CA 1.122 57.747 56.400 0.375 0.000 0.804 162 E CB -0.282 29.706 29.700 0.481 0.000 0.741 162 E HN 0.299 nan 8.360 nan 0.000 0.458 163 Y N 1.435 121.783 120.300 0.080 0.000 2.145 163 Y HA -0.252 4.298 4.550 -0.001 0.000 0.286 163 Y C 2.325 178.210 175.900 -0.025 0.000 1.145 163 Y CA 1.538 59.645 58.100 0.013 0.000 1.148 163 Y CB -0.367 38.090 38.460 -0.005 0.000 0.981 163 Y HN 0.002 nan 8.280 nan 0.000 0.507 164 A N -0.457 122.385 122.820 0.037 0.000 1.877 164 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 164 A C 2.133 179.620 177.584 -0.161 0.000 1.186 164 A CA 1.797 53.759 52.037 -0.125 0.000 0.620 164 A CB -1.539 17.366 19.000 -0.159 0.000 0.822 164 A HN 0.702 nan 8.150 nan 0.000 0.443 165 Y N -0.147 120.118 120.300 -0.058 0.000 2.145 165 Y HA -0.203 4.346 4.550 -0.001 0.000 0.286 165 Y C 2.328 178.152 175.900 -0.127 0.000 1.145 165 Y CA 1.317 59.377 58.100 -0.067 0.000 1.148 165 Y CB -0.249 38.210 38.460 -0.001 0.000 0.981 165 Y HN 0.221 nan 8.280 nan 0.000 0.507 166 I N 0.060 120.640 120.570 0.016 0.000 2.286 166 I HA -0.308 3.861 4.170 -0.001 0.000 0.248 166 I C 2.433 178.409 176.117 -0.234 0.000 1.115 166 I CA 1.434 62.658 61.300 -0.126 0.000 1.392 166 I CB -0.341 37.550 38.000 -0.182 0.000 1.065 166 I HN 0.157 nan 8.210 nan 0.000 0.418 167 K N 1.213 121.406 120.400 -0.346 0.000 2.062 167 K HA -0.191 4.128 4.320 -0.001 0.000 0.205 167 K C 1.982 178.391 176.600 -0.318 0.000 1.051 167 K CA 1.371 57.394 56.287 -0.440 0.000 0.941 167 K CB -0.151 31.974 32.500 -0.625 0.000 0.719 167 K HN 0.324 nan 8.250 nan 0.000 0.440 168 N N 0.416 118.985 118.700 -0.219 0.000 2.084 168 N HA -0.181 4.558 4.740 -0.001 0.000 0.190 168 N C 1.106 176.526 175.510 -0.150 0.000 1.030 168 N CA 1.514 54.470 53.050 -0.158 0.000 0.849 168 N CB -0.024 38.420 38.487 -0.071 0.000 1.012 168 N HN 0.193 nan 8.380 nan 0.000 0.423 169 D N 1.126 121.455 120.400 -0.119 0.000 2.133 169 D HA -0.183 4.456 4.640 -0.001 0.000 0.195 169 D C 1.976 178.171 176.300 -0.175 0.000 0.997 169 D CA 1.335 55.256 54.000 -0.132 0.000 0.840 169 D CB -0.282 40.455 40.800 -0.105 0.000 0.947 169 D HN 0.641 nan 8.370 nan 0.000 0.452 170 I N -1.580 118.874 120.570 -0.193 0.000 2.876 170 I HA -0.016 4.153 4.170 -0.001 0.000 0.264 170 I C 2.253 178.228 176.117 -0.237 0.000 1.204 170 I CA 0.613 61.794 61.300 -0.198 0.000 1.485 170 I CB -0.215 37.675 38.000 -0.183 0.000 1.103 170 I HN -0.155 nan 8.210 nan 0.000 0.446 171 Q N 1.652 121.288 119.800 -0.273 0.000 2.172 171 Q HA -0.053 4.286 4.340 -0.001 0.000 0.200 171 Q C 2.245 178.071 176.000 -0.288 0.000 0.964 171 Q CA 1.365 56.967 55.803 -0.335 0.000 0.855 171 Q CB 0.035 28.585 28.738 -0.314 0.000 0.918 171 Q HN 0.654 nan 8.270 nan 0.000 0.444 172 I N 0.496 120.927 120.570 -0.231 0.000 2.142 172 I HA -0.279 3.890 4.170 -0.001 0.000 0.240 172 I C 1.912 177.880 176.117 -0.248 0.000 1.078 172 I CA 0.731 61.901 61.300 -0.216 0.000 1.343 172 I CB -0.232 37.640 38.000 -0.213 0.000 1.046 172 I HN 0.291 nan 8.210 nan 0.000 0.405 173 I N 1.053 121.467 120.570 -0.259 0.000 2.361 173 I HA -0.229 3.940 4.170 -0.001 0.000 0.251 173 I C 2.760 178.764 176.117 -0.189 0.000 1.133 173 I CA 1.471 62.623 61.300 -0.246 0.000 1.413 173 I CB -1.585 36.292 38.000 -0.205 0.000 1.073 173 I HN 0.188 nan 8.210 nan 0.000 0.424 174 A N 0.571 123.267 122.820 -0.207 0.000 1.897 174 A HA -0.162 4.157 4.320 -0.001 0.000 0.215 174 A C 2.237 179.755 177.584 -0.110 0.000 1.181 174 A CA 1.146 53.070 52.037 -0.189 0.000 0.620 174 A CB -0.501 18.263 19.000 -0.392 0.000 0.821 174 A HN 0.435 nan 8.150 nan 0.000 0.443 175 E N -0.093 120.019 120.200 -0.146 0.000 2.110 175 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 175 E C 2.275 178.891 176.600 0.026 0.000 0.988 175 E CA 0.892 57.303 56.400 0.018 0.000 0.804 175 E CB -0.261 29.442 29.700 0.005 0.000 0.745 175 E HN 0.620 nan 8.360 nan 0.000 0.458 176 A N 1.281 124.065 122.820 -0.060 0.000 1.855 176 A HA -0.127 4.193 4.320 -0.001 0.000 0.215 176 A C 2.205 179.760 177.584 -0.050 0.000 1.191 176 A CA 0.934 52.943 52.037 -0.046 0.000 0.613 176 A CB -0.673 18.152 19.000 -0.290 0.000 0.829 176 A HN 0.113 nan 8.150 nan 0.000 0.442 177 L N -0.846 120.294 121.223 -0.139 0.000 2.083 177 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 177 L C 2.519 179.281 176.870 -0.180 0.000 1.083 177 L CA 1.014 55.678 54.840 -0.293 0.000 0.752 177 L CB -0.530 41.341 42.059 -0.315 0.000 0.899 177 L HN 0.456 nan 8.230 nan 0.000 0.433 178 L N 0.132 121.393 121.223 0.063 0.000 2.083 178 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 178 L C 2.294 179.234 176.870 0.115 0.000 1.083 178 L CA 1.721 56.668 54.840 0.178 0.000 0.752 178 L CB -0.329 41.840 42.059 0.184 0.000 0.899 178 L HN 0.114 nan 8.230 nan 0.000 0.433 179 I N -1.050 119.562 120.570 0.070 0.000 2.361 179 I HA -0.306 3.864 4.170 -0.001 0.000 0.251 179 I C 2.396 178.543 176.117 0.049 0.000 1.133 179 I CA 1.233 62.576 61.300 0.072 0.000 1.413 179 I CB -0.305 37.749 38.000 0.090 0.000 1.073 179 I HN 0.428 nan 8.210 nan 0.000 0.424 180 Q N 0.061 119.838 119.800 -0.039 0.000 2.096 180 Q HA -0.083 4.256 4.340 -0.001 0.000 0.197 180 Q C 2.240 178.215 176.000 -0.041 0.000 0.964 180 Q CA 1.312 57.058 55.803 -0.095 0.000 0.838 180 Q CB -0.142 28.439 28.738 -0.262 0.000 0.906 180 Q HN 0.453 nan 8.270 nan 0.000 0.444 181 F N 1.371 121.326 119.950 0.008 0.000 2.269 181 F HA -0.153 4.374 4.527 -0.001 0.000 0.301 181 F C 2.095 177.909 175.800 0.024 0.000 1.082 181 F CA 0.671 58.672 58.000 0.002 0.000 1.360 181 F CB 0.091 39.076 39.000 -0.026 0.000 1.041 181 F HN -0.038 nan 8.300 nan 0.000 0.512 182 K N 0.083 120.605 120.400 0.204 0.000 2.504 182 K HA -0.109 4.210 4.320 -0.001 0.000 0.195 182 K C 0.982 177.655 176.600 0.122 0.000 1.036 182 K CA 0.764 57.133 56.287 0.136 0.000 0.984 182 K CB -0.091 32.471 32.500 0.103 0.000 0.788 182 K HN 0.444 nan 8.250 nan 0.000 0.488 183 Q N -1.100 118.782 119.800 0.136 0.000 2.159 183 Q HA 0.153 4.492 4.340 -0.001 0.000 0.217 183 Q C 0.617 176.708 176.000 0.152 0.000 0.818 183 Q CA 0.201 56.092 55.803 0.147 0.000 1.008 183 Q CB 1.488 30.339 28.738 0.189 0.000 1.148 183 Q HN 0.379 nan 8.270 nan 0.000 0.491 184 G N 0.856 109.745 108.800 0.148 0.000 2.225 184 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.254 184 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.254 184 G C 0.080 175.066 174.900 0.144 0.000 0.988 184 G CA -0.303 44.882 45.100 0.141 0.000 0.625 184 G HN 0.247 nan 8.290 nan 0.000 0.527 185 L N 2.906 124.204 121.223 0.126 0.000 2.450 185 L HA 0.312 4.652 4.340 -0.001 0.000 0.256 185 L C 1.007 177.924 176.870 0.078 0.000 1.374 185 L CA 0.822 55.702 54.840 0.067 0.000 1.210 185 L CB 0.074 42.133 42.059 -0.001 0.000 1.394 185 L HN 0.444 nan 8.230 nan 0.000 0.438 186 D N -1.375 119.129 120.400 0.174 0.000 2.463 186 D HA 0.060 4.700 4.640 -0.001 0.000 0.224 186 D C 0.743 177.159 176.300 0.194 0.000 1.174 186 D CA -0.311 53.879 54.000 0.318 0.000 0.829 186 D CB 0.277 41.247 40.800 0.283 0.000 0.993 186 D HN 0.009 nan 8.370 nan 0.000 0.497 187 R N 0.003 120.560 120.500 0.096 0.000 2.580 187 R HA 0.301 4.640 4.340 -0.001 0.000 0.267 187 R C 1.221 177.549 176.300 0.045 0.000 1.125 187 R CA -0.500 55.636 56.100 0.061 0.000 1.188 187 R CB 0.459 30.784 30.300 0.041 0.000 1.155 187 R HN 0.154 nan 8.270 nan 0.000 0.586 188 M N 0.178 119.808 119.600 0.051 0.000 2.200 188 M HA -0.094 4.386 4.480 -0.001 0.000 0.265 188 M C 0.410 176.768 176.300 0.096 0.000 1.066 188 M CA 1.445 56.791 55.300 0.077 0.000 1.127 188 M CB 0.235 32.944 32.600 0.183 0.000 1.379 188 M HN 0.737 nan 8.290 nan 0.000 0.420 189 T N -4.240 110.360 114.554 0.077 0.000 2.888 189 T HA 0.707 5.057 4.350 -0.001 0.000 0.288 189 T C 0.680 175.382 174.700 0.003 0.000 1.063 189 T CA -0.488 61.638 62.100 0.044 0.000 1.010 189 T CB 1.425 70.344 68.868 0.085 0.000 1.214 189 T HN 0.100 nan 8.240 nan 0.000 0.533 190 A N 0.622 123.432 122.820 -0.018 0.000 1.873 190 A HA 0.254 4.574 4.320 -0.001 0.000 0.215 190 A C 2.384 179.949 177.584 -0.032 0.000 1.186 190 A CA 1.834 53.855 52.037 -0.028 0.000 0.616 190 A CB -1.718 17.263 19.000 -0.032 0.000 0.823 190 A HN 1.165 nan 8.150 nan 0.000 0.442 191 G N -0.355 108.421 108.800 -0.041 0.000 2.476 191 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.218 191 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.218 191 G C 1.823 176.681 174.900 -0.069 0.000 1.164 191 G CA 1.453 46.510 45.100 -0.072 0.000 0.768 191 G HN 0.498 nan 8.290 nan 0.000 0.560 192 S N 0.760 116.437 115.700 -0.039 0.000 2.382 192 S HA -0.092 4.377 4.470 -0.001 0.000 0.228 192 S C 1.969 176.561 174.600 -0.013 0.000 1.027 192 S CA 1.297 59.479 58.200 -0.029 0.000 0.991 192 S CB -0.250 62.952 63.200 0.004 0.000 0.823 192 S HN 0.356 nan 8.310 nan 0.000 0.469 193 D N 1.425 121.821 120.400 -0.007 0.000 2.117 193 D HA -0.022 4.617 4.640 -0.001 0.000 0.197 193 D C 2.149 178.463 176.300 0.024 0.000 0.987 193 D CA 0.968 54.970 54.000 0.004 0.000 0.829 193 D CB -0.361 40.423 40.800 -0.026 0.000 0.961 193 D HN 0.263 nan 8.370 nan 0.000 0.460 194 S N 0.567 116.269 115.700 0.003 0.000 2.368 194 S HA -0.134 4.336 4.470 -0.001 0.000 0.225 194 S C 1.870 176.505 174.600 0.058 0.000 1.030 194 S CA 0.373 58.601 58.200 0.047 0.000 0.999 194 S CB -0.221 62.979 63.200 -0.000 0.000 0.844 194 S HN 0.142 nan 8.310 nan 0.000 0.459 195 L N 2.026 123.238 121.223 -0.018 0.000 2.083 195 L HA -0.014 4.325 4.340 -0.001 0.000 0.209 195 L C 2.157 179.076 176.870 0.083 0.000 1.083 195 L CA 1.780 56.614 54.840 -0.009 0.000 0.752 195 L CB -0.535 41.451 42.059 -0.121 0.000 0.899 195 L HN 0.170 nan 8.230 nan 0.000 0.433 196 K N -0.995 119.442 120.400 0.062 0.000 2.002 196 K HA -0.129 4.190 4.320 -0.001 0.000 0.209 196 K C 1.981 178.691 176.600 0.184 0.000 1.048 196 K CA 1.423 57.756 56.287 0.076 0.000 0.930 196 K CB -0.651 31.889 32.500 0.067 0.000 0.714 196 K HN 0.436 nan 8.250 nan 0.000 0.438 197 G N 0.283 109.256 108.800 0.289 0.000 2.448 197 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.219 197 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.219 197 G C 1.271 176.580 174.900 0.683 0.000 1.127 197 G CA 0.552 45.951 45.100 0.498 0.000 0.766 197 G HN 0.398 nan 8.290 nan 0.000 0.552 198 F N 1.379 121.554 119.950 0.376 0.000 2.163 198 F HA 0.170 4.696 4.527 -0.001 0.000 0.297 198 F C 2.543 178.495 175.800 0.254 0.000 1.094 198 F CA 1.274 59.424 58.000 0.251 0.000 1.290 198 F CB -0.112 38.827 39.000 -0.101 0.000 1.017 198 F HN 0.024 nan 8.300 nan 0.000 0.483 199 K N 0.072 120.482 120.400 0.017 0.000 2.097 199 K HA -0.161 4.158 4.320 -0.001 0.000 0.206 199 K C 1.739 178.302 176.600 -0.061 0.000 1.049 199 K CA 1.456 57.665 56.287 -0.130 0.000 0.933 199 K CB -0.364 32.038 32.500 -0.162 0.000 0.717 199 K HN 0.244 nan 8.250 nan 0.000 0.442 200 D N 1.139 121.569 120.400 0.051 0.000 2.133 200 D HA -0.172 4.468 4.640 -0.001 0.000 0.195 200 D C 1.887 178.217 176.300 0.051 0.000 0.997 200 D CA 1.170 55.214 54.000 0.073 0.000 0.840 200 D CB -0.147 40.742 40.800 0.148 0.000 0.947 200 D HN 0.205 nan 8.370 nan 0.000 0.452 201 I N 0.809 121.430 120.570 0.084 0.000 2.286 201 I HA -0.167 4.003 4.170 -0.001 0.000 0.245 201 I C 2.386 178.477 176.117 -0.044 0.000 1.104 201 I CA 0.789 62.127 61.300 0.063 0.000 1.397 201 I CB -0.082 38.042 38.000 0.206 0.000 1.072 201 I HN 0.022 nan 8.210 nan 0.000 0.417 202 I N -1.481 118.985 120.570 -0.174 0.000 3.860 202 I HA 0.205 4.375 4.170 -0.001 0.000 0.319 202 I C 0.339 176.380 176.117 -0.127 0.000 1.279 202 I CA 0.220 61.403 61.300 -0.194 0.000 1.220 202 I CB 0.062 37.850 38.000 -0.354 0.000 1.027 202 I HN 0.325 nan 8.210 nan 0.000 0.428 203 T N -2.750 111.749 114.554 -0.091 0.000 0.541 203 T HA -0.182 4.168 4.350 -0.001 0.000 0.774 203 T C 0.433 175.125 174.700 -0.013 0.000 0.992 203 T CA 0.286 62.359 62.100 -0.044 0.000 4.077 203 T CB -1.661 67.184 68.868 -0.037 0.000 2.303 203 T HN 0.337 nan 8.240 nan 0.000 0.398 204 T N 1.856 116.407 114.554 -0.005 0.000 2.788 204 T HA -0.106 4.243 4.350 -0.001 0.000 0.268 204 T C 1.989 176.740 174.700 0.086 0.000 1.044 204 T CA 1.825 63.940 62.100 0.025 0.000 1.139 204 T CB -0.303 68.558 68.868 -0.011 0.000 0.867 204 T HN 0.828 nan 8.240 nan 0.000 0.454 205 K N 1.168 121.591 120.400 0.039 0.000 2.009 205 K HA -0.155 4.165 4.320 -0.001 0.000 0.210 205 K C 2.370 178.982 176.600 0.020 0.000 1.049 205 K CA 1.592 57.897 56.287 0.030 0.000 0.929 205 K CB -0.120 32.382 32.500 0.003 0.000 0.714 205 K HN 0.169 nan 8.250 nan 0.000 0.440 206 K N -0.305 120.085 120.400 -0.016 0.000 2.097 206 K HA -0.165 4.154 4.320 -0.001 0.000 0.206 206 K C 2.042 178.577 176.600 -0.107 0.000 1.049 206 K CA 1.365 57.599 56.287 -0.089 0.000 0.933 206 K CB -0.248 32.172 32.500 -0.134 0.000 0.717 206 K HN 0.183 nan 8.250 nan 0.000 0.442 207 F N 1.942 121.802 119.950 -0.149 0.000 2.095 207 F HA -0.252 4.275 4.527 -0.001 0.000 0.298 207 F C 1.848 177.632 175.800 -0.026 0.000 1.104 207 F CA 1.804 59.759 58.000 -0.076 0.000 1.232 207 F CB 0.040 39.080 39.000 0.067 0.000 0.987 207 F HN -0.059 nan 8.300 nan 0.000 0.475 208 K N 0.163 120.739 120.400 0.293 0.000 2.057 208 K HA -0.191 4.129 4.320 -0.001 0.000 0.207 208 K C 1.995 178.609 176.600 0.024 0.000 1.049 208 K CA 1.870 58.279 56.287 0.204 0.000 0.931 208 K CB -0.195 32.413 32.500 0.180 0.000 0.714 208 K HN 0.317 nan 8.250 nan 0.000 0.440 209 K N 0.392 120.764 120.400 -0.047 0.000 2.103 209 K HA -0.057 4.262 4.320 -0.001 0.000 0.204 209 K C 2.072 178.574 176.600 -0.163 0.000 1.052 209 K CA 1.004 57.244 56.287 -0.078 0.000 0.945 209 K CB 0.046 32.499 32.500 -0.078 0.000 0.722 209 K HN -0.066 nan 8.250 nan 0.000 0.443 210 V N 0.570 120.262 119.914 -0.369 0.000 2.407 210 V HA -0.111 4.008 4.120 -0.001 0.000 0.245 210 V C 0.940 176.604 176.094 -0.716 0.000 1.041 210 V CA 1.264 63.193 62.300 -0.619 0.000 1.040 210 V CB -0.254 30.912 31.823 -1.096 0.000 0.671 210 V HN 0.159 nan 8.190 nan 0.000 0.455 211 F N 1.116 120.775 119.950 -0.486 0.000 2.366 211 F HA 0.419 4.945 4.527 -0.001 0.000 0.328 211 F C -2.254 173.424 175.800 -0.203 0.000 1.180 211 F CA -2.372 55.240 58.000 -0.646 0.000 1.232 211 F CB 0.211 38.729 39.000 -0.803 0.000 1.513 211 F HN 0.118 nan 8.300 nan 0.000 0.540 212 P HA 0.042 nan 4.420 nan 0.000 0.269 212 P C 0.000 177.472 177.300 0.285 0.000 1.217 212 P CA 0.026 63.236 63.100 0.183 0.000 0.783 212 P CB 0.620 32.422 31.700 0.169 0.000 0.898 213 T N 2.004 116.688 114.554 0.217 0.000 2.897 213 T HA 0.376 4.725 4.350 -0.001 0.000 0.294 213 T C 0.233 175.033 174.700 0.167 0.000 1.004 213 T CA -0.253 61.966 62.100 0.198 0.000 1.106 213 T CB -0.014 68.941 68.868 0.145 0.000 0.949 213 T HN 0.145 nan 8.240 nan 0.000 0.520 214 L N 2.096 123.404 121.223 0.142 0.000 2.334 214 L HA 0.502 4.841 4.340 -0.001 0.000 0.270 214 L C 0.858 177.755 176.870 0.046 0.000 1.018 214 L CA -1.138 53.759 54.840 0.095 0.000 0.811 214 L CB 1.496 43.602 42.059 0.078 0.000 1.271 214 L HN 0.703 nan 8.230 nan 0.000 0.443 215 S N 0.878 116.593 115.700 0.025 0.000 2.549 215 S HA 0.197 4.666 4.470 -0.001 0.000 0.283 215 S C 1.212 175.797 174.600 -0.026 0.000 1.320 215 S CA -0.702 57.500 58.200 0.003 0.000 1.058 215 S CB 0.645 63.844 63.200 -0.001 0.000 0.882 215 S HN 0.586 nan 8.310 nan 0.000 0.498 216 L N 2.930 124.134 121.223 -0.031 0.000 2.103 216 L HA -0.163 4.176 4.340 -0.001 0.000 0.215 216 L C 2.764 179.577 176.870 -0.095 0.000 1.080 216 L CA 1.701 56.506 54.840 -0.058 0.000 0.764 216 L CB -1.406 40.626 42.059 -0.045 0.000 0.890 216 L HN 0.952 nan 8.230 nan 0.000 0.435 217 G N -0.207 108.543 108.800 -0.082 0.000 2.402 217 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.216 217 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.216 217 G C 1.549 176.352 174.900 -0.160 0.000 1.162 217 G CA 0.434 45.468 45.100 -0.110 0.000 0.777 217 G HN 0.157 nan 8.290 nan 0.000 0.539 218 L N 0.929 122.083 121.223 -0.115 0.000 2.056 218 L HA -0.004 4.335 4.340 -0.001 0.000 0.207 218 L C 2.360 179.127 176.870 -0.171 0.000 1.078 218 L CA 2.009 56.777 54.840 -0.119 0.000 0.749 218 L CB -0.382 41.647 42.059 -0.050 0.000 0.901 218 L HN 0.282 nan 8.230 nan 0.000 0.433 219 D N -0.644 119.668 120.400 -0.147 0.000 2.178 219 D HA -0.260 4.379 4.640 -0.001 0.000 0.201 219 D C 2.085 178.214 176.300 -0.285 0.000 0.980 219 D CA 0.987 54.887 54.000 -0.166 0.000 0.842 219 D CB 0.184 40.918 40.800 -0.110 0.000 0.948 219 D HN 0.348 nan 8.370 nan 0.000 0.472 220 K N 0.556 120.744 120.400 -0.354 0.000 2.097 220 K HA -0.132 4.187 4.320 -0.001 0.000 0.205 220 K C 1.962 177.928 176.600 -1.057 0.000 1.050 220 K CA 1.020 56.977 56.287 -0.549 0.000 0.938 220 K CB 0.111 32.345 32.500 -0.443 0.000 0.718 220 K HN 0.178 nan 8.250 nan 0.000 0.442 221 E N 0.159 119.786 120.200 -0.955 0.000 2.107 221 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 221 E C 2.031 178.074 176.600 -0.927 0.000 0.982 221 E CA 1.073 56.666 56.400 -1.346 0.000 0.809 221 E CB 0.088 29.213 29.700 -0.959 0.000 0.756 221 E HN 0.094 nan 8.360 nan 0.000 0.459 222 V N 1.381 121.027 119.914 -0.447 0.000 2.358 222 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 222 V C 2.368 178.367 176.094 -0.157 0.000 1.047 222 V CA 1.708 63.910 62.300 -0.162 0.000 1.035 222 V CB -0.428 31.360 31.823 -0.057 0.000 0.658 222 V HN 0.102 nan 8.190 nan 0.000 0.452 223 R N -0.467 119.879 120.500 -0.258 0.000 2.159 223 R HA -0.163 4.176 4.340 -0.001 0.000 0.237 223 R C 2.066 178.366 176.300 -0.000 0.000 1.131 223 R CA 1.644 57.659 56.100 -0.141 0.000 0.982 223 R CB -0.713 29.457 30.300 -0.217 0.000 0.868 223 R HN 0.663 nan 8.270 nan 0.000 0.453 224 Y N -1.509 118.655 120.300 -0.226 0.000 2.421 224 Y HA -0.097 4.453 4.550 -0.001 0.000 0.292 224 Y C 1.886 177.781 175.900 -0.007 0.000 1.136 224 Y CA 0.167 58.143 58.100 -0.208 0.000 1.255 224 Y CB 0.077 38.143 38.460 -0.657 0.000 0.991 224 Y HN 0.219 nan 8.280 nan 0.000 0.552 225 A N -1.122 121.801 122.820 0.172 0.000 2.308 225 A HA 0.013 4.332 4.320 -0.001 0.000 0.217 225 A C -0.117 177.493 177.584 0.043 0.000 1.216 225 A CA -0.262 51.848 52.037 0.123 0.000 0.864 225 A CB -0.723 18.341 19.000 0.107 0.000 0.902 225 A HN 0.435 nan 8.150 nan 0.000 0.499 226 Y N 1.378 121.674 120.300 -0.006 0.000 2.299 226 Y HA 0.572 5.121 4.550 -0.001 0.000 0.326 226 Y C 0.155 176.062 175.900 0.011 0.000 1.164 226 Y CA -0.505 57.587 58.100 -0.013 0.000 1.234 226 Y CB 0.505 38.957 38.460 -0.013 0.000 1.219 226 Y HN 0.160 nan 8.280 nan 0.000 0.497 227 R N 2.850 122.731 120.500 -1.032 0.000 2.781 227 R HA 0.492 4.832 4.340 -0.001 0.000 0.269 227 R C -0.410 175.427 176.300 -0.771 0.000 1.025 227 R CA -0.509 55.222 56.100 -0.614 0.000 0.914 227 R CB 1.118 31.274 30.300 -0.241 0.000 1.236 227 R HN 0.913 nan 8.270 nan 0.000 0.465 228 G N -0.736 107.932 108.800 -0.220 0.000 2.641 228 G HA2 0.502 4.461 3.960 -0.001 0.000 0.239 228 G HA3 0.502 4.461 3.960 -0.001 0.000 0.239 228 G C -0.123 174.840 174.900 0.105 0.000 1.402 228 G CA -0.229 44.869 45.100 -0.003 0.000 1.046 228 G HN 0.500 nan 8.290 nan 0.000 0.565 229 G N -1.442 107.479 108.800 0.202 0.000 2.699 229 G HA2 0.360 4.319 3.960 -0.001 0.000 0.246 229 G HA3 0.360 4.319 3.960 -0.001 0.000 0.246 229 G C -1.000 174.057 174.900 0.261 0.000 1.219 229 G CA -0.384 44.853 45.100 0.228 0.000 0.866 229 G HN 0.385 nan 8.290 nan 0.000 0.572 230 F N 1.077 121.079 119.950 0.087 0.000 2.350 230 F HA 0.504 5.030 4.527 -0.001 0.000 0.365 230 F C 0.120 175.962 175.800 0.069 0.000 1.122 230 F CA -0.749 57.290 58.000 0.066 0.000 1.139 230 F CB 1.003 39.962 39.000 -0.069 0.000 1.220 230 F HN 0.220 nan 8.300 nan 0.000 0.499 231 T N 6.125 120.497 114.554 -0.304 0.000 2.809 231 T HA 0.293 4.643 4.350 -0.001 0.000 0.296 231 T C -1.789 172.753 174.700 -0.264 0.000 1.015 231 T CA -0.331 61.601 62.100 -0.279 0.000 0.954 231 T CB 0.386 69.253 68.868 -0.002 0.000 0.950 231 T HN 0.625 nan 8.240 nan 0.000 0.450 232 W N 5.298 126.181 121.300 -0.695 0.000 3.259 232 W HA 0.644 5.303 4.660 -0.001 0.000 0.331 232 W C -2.478 173.940 176.519 -0.168 0.000 1.144 232 W CA -1.160 55.926 57.345 -0.431 0.000 1.227 232 W CB 1.067 30.050 29.460 -0.795 0.000 1.371 232 W HN 0.489 nan 8.180 nan 0.000 0.491 233 L N 7.103 127.977 121.223 -0.581 0.000 2.287 233 L HA 0.470 4.809 4.340 -0.001 0.000 0.287 233 L C -0.209 175.993 176.870 -1.113 0.000 1.022 233 L CA -0.436 54.073 54.840 -0.552 0.000 0.814 233 L CB 0.920 42.894 42.059 -0.141 0.000 1.217 233 L HN 0.522 nan 8.230 nan 0.000 0.420 234 N N 3.350 121.347 118.700 -1.172 0.000 2.447 234 N HA -0.063 4.676 4.740 -0.001 0.000 0.263 234 N C 0.552 175.887 175.510 -0.291 0.000 1.226 234 N CA 0.323 52.855 53.050 -0.863 0.000 0.906 234 N CB 0.626 38.916 38.487 -0.328 0.000 1.060 234 N HN 0.658 nan 8.380 nan 0.000 0.468 235 D N 2.910 123.212 120.400 -0.162 0.000 2.149 235 D HA -0.213 4.427 4.640 -0.001 0.000 0.198 235 D C 1.460 177.706 176.300 -0.090 0.000 0.990 235 D CA 0.910 54.872 54.000 -0.063 0.000 0.839 235 D CB 0.094 40.906 40.800 0.021 0.000 0.948 235 D HN 0.649 nan 8.370 nan 0.000 0.460 236 R N -0.249 120.159 120.500 -0.152 0.000 2.261 236 R HA -0.143 4.196 4.340 -0.001 0.000 0.236 236 R C 1.053 176.992 176.300 -0.600 0.000 1.141 236 R CA 1.008 56.883 56.100 -0.375 0.000 1.001 236 R CB -0.100 29.894 30.300 -0.509 0.000 0.866 236 R HN 0.171 nan 8.270 nan 0.000 0.468 237 F N -0.346 119.538 119.950 -0.110 0.000 2.706 237 F HA 0.276 4.803 4.527 -0.001 0.000 0.313 237 F C 0.285 176.052 175.800 -0.054 0.000 1.096 237 F CA -0.586 57.363 58.000 -0.084 0.000 1.219 237 F CB 0.396 39.306 39.000 -0.151 0.000 1.051 237 F HN -0.243 nan 8.300 nan 0.000 0.568 238 K N 2.378 122.811 120.400 0.056 0.000 2.405 238 K HA -0.085 4.235 4.320 -0.001 0.000 0.276 238 K C 0.413 177.042 176.600 0.048 0.000 1.099 238 K CA 0.766 57.076 56.287 0.037 0.000 1.120 238 K CB -0.192 32.307 32.500 -0.002 0.000 0.877 238 K HN 0.363 nan 8.250 nan 0.000 0.472 239 E N 1.320 121.560 120.200 0.067 0.000 2.971 239 E HA -0.261 4.088 4.350 -0.001 0.000 0.278 239 E C -0.995 175.650 176.600 0.075 0.000 1.009 239 E CA 0.852 57.281 56.400 0.048 0.000 0.862 239 E CB -0.713 28.990 29.700 0.006 0.000 1.436 239 E HN 0.576 nan 8.360 nan 0.000 0.434 240 K N 1.050 121.524 120.400 0.123 0.000 2.221 240 K HA 0.339 4.658 4.320 -0.001 0.000 0.258 240 K C -0.163 176.554 176.600 0.195 0.000 0.944 240 K CA -0.501 55.868 56.287 0.137 0.000 0.823 240 K CB 1.704 34.276 32.500 0.120 0.000 1.113 240 K HN 0.064 nan 8.250 nan 0.000 0.431 241 E N 4.664 124.977 120.200 0.189 0.000 2.290 241 E HA 0.131 4.480 4.350 -0.001 0.000 0.277 241 E C -0.380 176.369 176.600 0.248 0.000 1.035 241 E CA -0.336 56.213 56.400 0.248 0.000 0.873 241 E CB 0.478 30.342 29.700 0.273 0.000 1.029 241 E HN 0.478 nan 8.360 nan 0.000 0.419 242 I N 0.911 121.653 120.570 0.286 0.000 3.133 242 I HA 0.723 4.892 4.170 -0.001 0.000 0.311 242 I C 0.654 176.933 176.117 0.271 0.000 1.072 242 I CA -1.093 60.378 61.300 0.284 0.000 1.015 242 I CB 1.505 39.713 38.000 0.346 0.000 1.233 242 I HN 0.542 nan 8.210 nan 0.000 0.473 243 G N 1.084 110.032 108.800 0.247 0.000 2.928 243 G HA2 0.260 4.219 3.960 -0.001 0.000 0.163 243 G HA3 0.260 4.219 3.960 -0.001 0.000 0.163 243 G C -0.322 174.747 174.900 0.281 0.000 1.573 243 G CA -0.578 44.648 45.100 0.209 0.000 1.084 243 G HN 0.777 nan 8.290 nan 0.000 0.569 244 E N -0.307 119.987 120.200 0.158 0.000 2.413 244 E HA 0.439 4.789 4.350 -0.001 0.000 0.263 244 E C 0.218 176.705 176.600 -0.188 0.000 1.015 244 E CA 0.497 56.921 56.400 0.040 0.000 0.916 244 E CB 0.913 30.628 29.700 0.026 0.000 0.947 244 E HN 0.573 nan 8.360 nan 0.000 0.440 245 G N 1.329 109.591 108.800 -0.897 0.000 2.600 245 G HA2 0.578 4.537 3.960 -0.001 0.000 0.293 245 G HA3 0.578 4.537 3.960 -0.001 0.000 0.293 245 G C -1.206 172.875 174.900 -1.364 0.000 1.408 245 G CA -0.841 43.525 45.100 -1.222 0.000 0.782 245 G HN 0.451 nan 8.290 nan 0.000 0.482 246 M N -1.006 118.182 119.600 -0.686 0.000 2.575 246 M HA 0.817 5.296 4.480 -0.001 0.000 0.284 246 M C -1.690 174.540 176.300 -0.116 0.000 1.253 246 M CA -1.068 54.023 55.300 -0.349 0.000 0.861 246 M CB 2.274 34.696 32.600 -0.296 0.000 1.733 246 M HN 0.333 nan 8.290 nan 0.000 0.462 247 V N 2.005 121.829 119.914 -0.149 0.000 2.540 247 V HA 0.623 4.743 4.120 -0.001 0.000 0.302 247 V C -1.355 174.646 176.094 -0.156 0.000 1.035 247 V CA -0.330 61.894 62.300 -0.126 0.000 0.873 247 V CB 1.773 33.464 31.823 -0.219 0.000 0.992 247 V HN 0.728 nan 8.190 nan 0.000 0.428 248 F N 1.886 121.923 119.950 0.145 0.000 2.495 248 F HA 0.658 5.184 4.527 -0.001 0.000 0.327 248 F C -0.058 176.010 175.800 0.446 0.000 1.103 248 F CA -0.617 57.549 58.000 0.276 0.000 0.949 248 F CB 1.903 41.014 39.000 0.184 0.000 1.142 248 F HN 0.409 nan 8.300 nan 0.000 0.457 249 D N 1.276 122.017 120.400 0.568 0.000 2.649 249 D HA 0.450 5.089 4.640 -0.001 0.000 0.249 249 D C -0.925 175.471 176.300 0.160 0.000 1.112 249 D CA -0.259 53.956 54.000 0.358 0.000 0.850 249 D CB 2.368 43.291 40.800 0.205 0.000 1.399 249 D HN 0.101 nan 8.370 nan 0.000 0.503 250 V N 2.988 122.763 119.914 -0.231 0.000 2.655 250 V HA 0.079 4.198 4.120 -0.001 0.000 0.300 250 V C 0.443 176.414 176.094 -0.205 0.000 1.044 250 V CA -0.366 61.631 62.300 -0.506 0.000 1.095 250 V CB 0.437 31.759 31.823 -0.835 0.000 0.952 250 V HN 0.469 nan 8.190 nan 0.000 0.485 251 N N 3.356 121.976 118.700 -0.133 0.000 2.402 251 N HA 0.120 4.860 4.740 -0.001 0.000 0.259 251 N C 0.182 175.648 175.510 -0.074 0.000 1.167 251 N CA 0.170 53.190 53.050 -0.049 0.000 0.949 251 N CB 0.762 39.255 38.487 0.010 0.000 1.212 251 N HN 0.801 nan 8.380 nan 0.000 0.493 252 S N 0.861 116.523 115.700 -0.063 0.000 3.681 252 S HA -0.165 4.305 4.470 -0.001 0.000 0.473 252 S C 1.152 175.679 174.600 -0.120 0.000 0.830 252 S CA -0.095 58.075 58.200 -0.049 0.000 1.355 252 S CB -1.070 62.128 63.200 -0.003 0.000 0.892 252 S HN 0.574 nan 8.310 nan 0.000 0.649 253 L N 2.547 123.637 121.223 -0.222 0.000 1.951 253 L HA -0.143 4.196 4.340 -0.001 0.000 0.222 253 L C 1.875 178.533 176.870 -0.354 0.000 1.078 253 L CA 2.296 56.908 54.840 -0.381 0.000 0.778 253 L CB -0.814 40.891 42.059 -0.590 0.000 0.893 253 L HN 0.709 nan 8.230 nan 0.000 0.436 254 Y N -0.347 119.856 120.300 -0.162 0.000 2.097 254 Y HA -0.202 4.347 4.550 -0.001 0.000 0.282 254 Y C -0.081 175.753 175.900 -0.111 0.000 1.152 254 Y CA 1.743 59.716 58.100 -0.213 0.000 1.136 254 Y CB -1.990 36.218 38.460 -0.421 0.000 0.975 254 Y HN 0.304 nan 8.280 nan 0.000 0.498 255 P HA -0.233 nan 4.420 nan 0.000 0.217 255 P C 1.204 178.560 177.300 0.093 0.000 1.148 255 P CA 2.202 65.366 63.100 0.107 0.000 0.828 255 P CB -0.136 31.642 31.700 0.131 0.000 0.783 256 A N -0.516 122.318 122.820 0.023 0.000 1.898 256 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 256 A C 2.199 179.798 177.584 0.025 0.000 1.181 256 A CA 1.383 53.427 52.037 0.010 0.000 0.620 256 A CB -1.135 17.817 19.000 -0.080 0.000 0.819 256 A HN 0.091 nan 8.150 nan 0.000 0.442 257 Q N -0.349 119.442 119.800 -0.014 0.000 2.084 257 Q HA -0.100 4.240 4.340 -0.001 0.000 0.202 257 Q C 2.118 178.109 176.000 -0.015 0.000 0.978 257 Q CA 1.652 57.437 55.803 -0.031 0.000 0.844 257 Q CB -0.632 28.143 28.738 0.062 0.000 0.898 257 Q HN 0.780 nan 8.270 nan 0.000 0.426 258 M N -0.935 118.657 119.600 -0.013 0.000 2.159 258 M HA -0.178 4.302 4.480 -0.001 0.000 0.263 258 M C 1.957 178.345 176.300 0.147 0.000 1.063 258 M CA 1.373 56.614 55.300 -0.098 0.000 1.110 258 M CB -0.395 31.941 32.600 -0.439 0.000 1.374 258 M HN 0.118 nan 8.290 nan 0.000 0.411 259 Y N 0.451 120.787 120.300 0.060 0.000 2.314 259 Y HA -0.189 4.360 4.550 -0.001 0.000 0.293 259 Y C 2.154 178.096 175.900 0.071 0.000 1.129 259 Y CA 1.653 59.822 58.100 0.116 0.000 1.201 259 Y CB 0.329 38.845 38.460 0.094 0.000 0.999 259 Y HN 0.295 nan 8.280 nan 0.000 0.541 260 S N -1.804 113.951 115.700 0.092 0.000 2.817 260 S HA 0.365 4.834 4.470 -0.001 0.000 0.262 260 S C -0.009 174.496 174.600 -0.158 0.000 1.051 260 S CA -0.737 57.452 58.200 -0.020 0.000 1.185 260 S CB 0.258 63.499 63.200 0.069 0.000 1.152 260 S HN -0.035 nan 8.310 nan 0.000 0.653 261 R N 1.170 121.517 120.500 -0.256 0.000 2.528 261 R HA 0.435 4.774 4.340 -0.001 0.000 0.271 261 R C -0.537 175.617 176.300 -0.244 0.000 1.056 261 R CA -0.949 54.815 56.100 -0.561 0.000 1.117 261 R CB 0.488 30.098 30.300 -1.152 0.000 1.085 261 R HN 0.312 nan 8.270 nan 0.000 0.530 262 L N 2.859 123.986 121.223 -0.160 0.000 2.433 262 L HA 0.201 4.540 4.340 -0.001 0.000 0.275 262 L C -0.708 176.285 176.870 0.205 0.000 1.128 262 L CA 0.658 55.551 54.840 0.088 0.000 0.875 262 L CB -0.106 42.063 42.059 0.183 0.000 1.171 262 L HN 0.371 nan 8.230 nan 0.000 0.463 263 L N 7.213 128.513 121.223 0.128 0.000 2.323 263 L HA 0.699 5.038 4.340 -0.001 0.000 0.265 263 L C -2.234 174.635 176.870 -0.002 0.000 1.012 263 L CA -1.887 53.008 54.840 0.093 0.000 0.820 263 L CB 2.266 44.452 42.059 0.211 0.000 1.334 263 L HN 0.487 nan 8.230 nan 0.000 0.427 264 P HA 0.331 nan 4.420 nan 0.000 0.282 264 P C -1.900 175.555 177.300 0.258 0.000 1.259 264 P CA -0.203 62.827 63.100 -0.115 0.000 0.826 264 P CB 1.415 32.781 31.700 -0.556 0.000 1.064 265 Y N -2.225 118.169 120.300 0.157 0.000 2.677 265 Y HA 0.594 5.144 4.550 -0.001 0.000 0.334 265 Y C -0.212 175.719 175.900 0.052 0.000 1.196 265 Y CA -0.383 57.709 58.100 -0.014 0.000 1.059 265 Y CB 0.403 38.732 38.460 -0.218 0.000 1.315 265 Y HN 0.959 nan 8.280 nan 0.000 0.455 266 G N 1.304 110.136 108.800 0.053 0.000 2.698 266 G HA2 0.014 3.974 3.960 -0.001 0.000 0.225 266 G HA3 0.014 3.974 3.960 -0.001 0.000 0.225 266 G C -1.233 173.797 174.900 0.217 0.000 1.345 266 G CA -0.223 44.918 45.100 0.068 0.000 0.871 266 G HN 1.029 nan 8.290 nan 0.000 0.540 267 E N 1.020 121.310 120.200 0.149 0.000 2.259 267 E HA 0.595 4.944 4.350 -0.001 0.000 0.281 267 E C -1.870 174.802 176.600 0.121 0.000 1.037 267 E CA -1.217 55.279 56.400 0.160 0.000 0.854 267 E CB 0.769 30.536 29.700 0.111 0.000 1.051 267 E HN 0.385 nan 8.360 nan 0.000 0.409 268 P HA 0.199 nan 4.420 nan 0.000 0.274 268 P C -0.710 176.511 177.300 -0.132 0.000 1.237 268 P CA -0.007 62.932 63.100 -0.268 0.000 0.793 268 P CB 0.602 32.056 31.700 -0.411 0.000 0.977 269 I N 1.446 121.918 120.570 -0.165 0.000 2.418 269 I HA 0.199 4.369 4.170 -0.001 0.000 0.287 269 I C -0.254 175.839 176.117 -0.039 0.000 1.008 269 I CA -1.052 60.174 61.300 -0.123 0.000 1.104 269 I CB 1.751 39.575 38.000 -0.293 0.000 1.264 269 I HN -0.014 nan 8.210 nan 0.000 0.438 270 V N 7.069 126.963 119.914 -0.034 0.000 2.775 270 V HA 0.322 4.441 4.120 -0.001 0.000 0.299 270 V C -0.238 175.900 176.094 0.074 0.000 1.062 270 V CA 0.003 62.281 62.300 -0.038 0.000 1.063 270 V CB 0.916 32.712 31.823 -0.045 0.000 0.994 270 V HN 0.597 nan 8.190 nan 0.000 0.483 271 F N 0.739 120.696 119.950 0.010 0.000 2.662 271 F HA 0.801 5.327 4.527 -0.001 0.000 0.312 271 F C -0.745 175.073 175.800 0.030 0.000 1.113 271 F CA -1.177 56.822 58.000 -0.001 0.000 0.951 271 F CB 1.442 40.435 39.000 -0.010 0.000 1.344 271 F HN 0.295 nan 8.300 nan 0.000 0.462 272 E N 1.048 121.420 120.200 0.287 0.000 2.202 272 E HA 0.585 4.935 4.350 -0.001 0.000 0.272 272 E C 0.498 177.259 176.600 0.268 0.000 0.951 272 E CA 0.265 56.772 56.400 0.178 0.000 0.813 272 E CB 1.443 31.203 29.700 0.099 0.000 1.151 272 E HN 1.154 nan 8.360 nan 0.000 0.398 273 G N 2.850 111.770 108.800 0.200 0.000 2.539 273 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.256 273 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.256 273 G C -0.176 174.908 174.900 0.306 0.000 1.233 273 G CA 0.208 45.432 45.100 0.207 0.000 0.936 273 G HN 0.508 nan 8.290 nan 0.000 0.571 274 K N 0.151 120.627 120.400 0.127 0.000 2.258 274 K HA 0.454 4.774 4.320 -0.001 0.000 0.284 274 K C 0.401 176.916 176.600 -0.142 0.000 1.051 274 K CA -0.654 55.575 56.287 -0.096 0.000 0.923 274 K CB 0.433 32.583 32.500 -0.584 0.000 1.046 274 K HN 0.675 nan 8.250 nan 0.000 0.474 275 Y N 3.512 123.601 120.300 -0.352 0.000 2.903 275 Y HA -0.010 4.539 4.550 -0.001 0.000 0.338 275 Y C -0.861 174.688 175.900 -0.584 0.000 1.265 275 Y CA 0.333 57.851 58.100 -0.969 0.000 1.532 275 Y CB 0.545 38.297 38.460 -1.180 0.000 1.293 275 Y HN 0.231 nan 8.280 nan 0.000 0.609 276 V N 7.935 127.078 119.914 -1.285 0.000 2.495 276 V HA 0.039 4.159 4.120 -0.001 0.000 0.298 276 V C -0.393 174.994 176.094 -1.179 0.000 1.031 276 V CA -1.369 60.411 62.300 -0.866 0.000 0.871 276 V CB 1.293 32.794 31.823 -0.537 0.000 0.988 276 V HN 0.962 nan 8.190 nan 0.000 0.432 277 W N 5.545 126.408 121.300 -0.727 0.000 2.409 277 W HA 0.007 4.666 4.660 -0.001 0.000 0.338 277 W C -0.634 175.695 176.519 -0.318 0.000 1.273 277 W CA 0.660 57.767 57.345 -0.397 0.000 1.299 277 W CB 0.514 29.902 29.460 -0.119 0.000 1.192 277 W HN 0.652 nan 8.180 nan 0.000 0.565 278 D N 5.433 125.101 120.400 -1.220 0.000 2.479 278 D HA 0.002 4.641 4.640 -0.001 0.000 0.246 278 D C 1.195 176.805 176.300 -1.150 0.000 1.336 278 D CA -0.190 53.244 54.000 -0.943 0.000 0.967 278 D CB 0.949 41.484 40.800 -0.441 0.000 1.275 278 D HN 0.646 nan 8.370 nan 0.000 0.577 279 E N 1.941 121.524 120.200 -1.029 0.000 2.171 279 E HA -0.225 4.124 4.350 -0.001 0.000 0.197 279 E C 0.282 176.730 176.600 -0.254 0.000 0.997 279 E CA 1.104 57.195 56.400 -0.516 0.000 0.810 279 E CB 0.150 29.798 29.700 -0.085 0.000 0.738 279 E HN 0.312 nan 8.360 nan 0.000 0.467 280 D N -0.641 119.658 120.400 -0.168 0.000 2.349 280 D HA -0.015 4.625 4.640 -0.001 0.000 0.215 280 D C -0.285 175.878 176.300 -0.229 0.000 1.016 280 D CA 0.615 54.557 54.000 -0.097 0.000 0.870 280 D CB 0.285 41.102 40.800 0.029 0.000 0.917 280 D HN 0.268 nan 8.370 nan 0.000 0.524 281 Y N -0.663 119.529 120.300 -0.181 0.000 2.477 281 Y HA 0.242 4.792 4.550 -0.001 0.000 0.340 281 Y C -1.880 174.006 175.900 -0.025 0.000 0.987 281 Y CA -1.901 56.156 58.100 -0.073 0.000 1.127 281 Y CB 1.532 39.972 38.460 -0.033 0.000 1.139 281 Y HN -0.117 nan 8.280 nan 0.000 0.637 282 P HA -0.160 nan 4.420 nan 0.000 0.216 282 P C 0.005 177.476 177.300 0.285 0.000 1.153 282 P CA 1.623 64.819 63.100 0.160 0.000 0.858 282 P CB 0.506 32.327 31.700 0.202 0.000 0.789 283 L N -0.935 120.392 121.223 0.173 0.000 2.375 283 L HA 0.464 4.804 4.340 -0.001 0.000 0.268 283 L C 0.689 177.753 176.870 0.323 0.000 1.058 283 L CA -0.803 54.123 54.840 0.144 0.000 0.803 283 L CB 0.736 42.621 42.059 -0.289 0.000 1.212 283 L HN 0.224 nan 8.230 nan 0.000 0.451 284 H N 0.366 119.597 119.070 0.269 0.000 2.987 284 H HA 0.491 5.047 4.556 -0.001 0.000 0.316 284 H C -1.888 173.704 175.328 0.440 0.000 1.380 284 H CA -0.911 55.356 56.048 0.366 0.000 1.160 284 H CB 1.518 31.202 29.762 -0.129 0.000 1.865 284 H HN 0.469 nan 8.280 nan 0.000 0.521 285 I N 1.964 122.847 120.570 0.522 0.000 2.436 285 I HA 0.155 4.324 4.170 -0.001 0.000 0.289 285 I C -0.534 175.851 176.117 0.447 0.000 1.010 285 I CA -0.603 60.908 61.300 0.353 0.000 1.098 285 I CB 2.051 40.323 38.000 0.454 0.000 1.266 285 I HN 0.448 nan 8.210 nan 0.000 0.434 286 Q N 4.950 124.953 119.800 0.338 0.000 2.293 286 Q HA 0.287 4.626 4.340 -0.001 0.000 0.261 286 Q C -0.876 175.165 176.000 0.069 0.000 0.960 286 Q CA -0.521 55.481 55.803 0.332 0.000 0.882 286 Q CB 0.974 29.985 28.738 0.456 0.000 1.275 286 Q HN 0.489 nan 8.270 nan 0.000 0.445 287 H N 4.486 123.352 119.070 -0.340 0.000 2.782 287 H HA 0.471 5.027 4.556 -0.001 0.000 0.285 287 H C -1.278 173.809 175.328 -0.403 0.000 1.093 287 H CA -0.421 55.115 56.048 -0.853 0.000 1.410 287 H CB 0.012 28.932 29.762 -1.403 0.000 1.439 287 H HN 0.749 nan 8.280 nan 0.000 0.469 288 I N 4.690 124.985 120.570 -0.458 0.000 2.828 288 I HA 0.524 4.693 4.170 -0.001 0.000 0.302 288 I C -1.116 174.740 176.117 -0.435 0.000 1.101 288 I CA -1.062 59.996 61.300 -0.402 0.000 1.031 288 I CB 1.497 39.343 38.000 -0.256 0.000 1.231 288 I HN 0.558 nan 8.210 nan 0.000 0.427 289 R N 5.320 125.592 120.500 -0.380 0.000 2.561 289 R HA 0.752 5.092 4.340 -0.001 0.000 0.297 289 R C -1.426 174.754 176.300 -0.200 0.000 0.969 289 R CA -0.355 55.587 56.100 -0.263 0.000 0.879 289 R CB 1.755 31.909 30.300 -0.243 0.000 1.178 289 R HN 0.903 nan 8.270 nan 0.000 0.445 290 C N -0.707 118.525 119.300 -0.114 0.000 3.167 290 C HA 0.472 4.932 4.460 -0.001 0.000 0.348 290 C C -1.351 173.629 174.990 -0.017 0.000 1.394 290 C CA -1.088 57.888 59.018 -0.070 0.000 1.204 290 C CB 1.240 28.924 27.740 -0.092 0.000 1.467 290 C HN 0.826 nan 8.230 nan 0.000 0.446 291 E N 0.096 120.294 120.200 -0.003 0.000 2.244 291 E HA 0.849 5.198 4.350 -0.001 0.000 0.266 291 E C -1.215 175.392 176.600 0.013 0.000 0.914 291 E CA -0.316 56.034 56.400 -0.083 0.000 0.794 291 E CB 2.125 31.812 29.700 -0.021 0.000 1.210 291 E HN 0.651 nan 8.360 nan 0.000 0.414 292 F N -0.836 119.124 119.950 0.016 0.000 2.645 292 F HA 0.726 5.253 4.527 -0.001 0.000 0.310 292 F C -0.951 174.941 175.800 0.152 0.000 1.102 292 F CA -1.190 56.807 58.000 -0.005 0.000 0.952 292 F CB 1.540 40.419 39.000 -0.200 0.000 1.326 292 F HN 0.196 nan 8.300 nan 0.000 0.456 293 E N 1.752 122.219 120.200 0.444 0.000 2.260 293 E HA 0.464 4.813 4.350 -0.001 0.000 0.266 293 E C -1.767 175.048 176.600 0.357 0.000 0.887 293 E CA -0.766 55.865 56.400 0.384 0.000 0.777 293 E CB 1.838 31.734 29.700 0.326 0.000 1.205 293 E HN 0.837 nan 8.360 nan 0.000 0.414 294 L N 3.852 125.241 121.223 0.276 0.000 2.559 294 L HA 0.182 4.521 4.340 -0.001 0.000 0.274 294 L C -0.313 176.514 176.870 -0.072 0.000 1.205 294 L CA 0.636 55.411 54.840 -0.109 0.000 0.907 294 L CB 0.101 42.099 42.059 -0.101 0.000 1.153 294 L HN 0.476 nan 8.230 nan 0.000 0.490 295 K N 3.473 123.761 120.400 -0.186 0.000 2.295 295 K HA 0.071 4.390 4.320 -0.001 0.000 0.270 295 K C -0.075 176.541 176.600 0.027 0.000 1.011 295 K CA -0.382 55.844 56.287 -0.101 0.000 0.953 295 K CB 0.474 32.793 32.500 -0.301 0.000 0.956 295 K HN 0.550 nan 8.250 nan 0.000 0.477 296 E N 0.612 120.841 120.200 0.049 0.000 2.465 296 E HA -0.007 4.343 4.350 -0.001 0.000 0.260 296 E C 0.659 177.237 176.600 -0.037 0.000 0.980 296 E CA 1.526 57.945 56.400 0.031 0.000 0.927 296 E CB 0.136 29.851 29.700 0.025 0.000 0.934 296 E HN 0.694 nan 8.360 nan 0.000 0.459 297 G N 3.080 111.777 108.800 -0.172 0.000 2.143 297 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.248 297 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.248 297 G C -0.545 173.553 174.900 -1.336 0.000 0.991 297 G CA 0.362 45.060 45.100 -0.669 0.000 0.689 297 G HN 0.428 nan 8.290 nan 0.000 0.522 298 Y N -0.781 119.111 120.300 -0.680 0.000 2.485 298 Y HA 0.675 5.225 4.550 -0.001 0.000 0.345 298 Y C 1.006 176.721 175.900 -0.309 0.000 0.998 298 Y CA -1.205 56.514 58.100 -0.634 0.000 1.059 298 Y CB 1.261 39.352 38.460 -0.616 0.000 1.234 298 Y HN 0.116 nan 8.280 nan 0.000 0.461 299 I N 4.795 125.320 120.570 -0.075 0.000 2.519 299 I HA 0.206 4.376 4.170 -0.001 0.000 0.287 299 I C -2.269 173.715 176.117 -0.221 0.000 1.047 299 I CA -1.851 59.317 61.300 -0.219 0.000 1.381 299 I CB 0.831 38.566 38.000 -0.442 0.000 1.417 299 I HN 0.301 nan 8.210 nan 0.000 0.540 300 P HA 0.103 nan 4.420 nan 0.000 0.271 300 P C 0.250 177.464 177.300 -0.143 0.000 1.218 300 P CA -0.070 62.974 63.100 -0.093 0.000 0.780 300 P CB 0.770 32.560 31.700 0.149 0.000 0.901 301 T N -2.021 112.599 114.554 0.110 0.000 3.029 301 T HA 0.252 4.602 4.350 -0.001 0.000 0.256 301 T C 0.561 175.412 174.700 0.251 0.000 0.914 301 T CA 0.003 62.088 62.100 -0.026 0.000 0.880 301 T CB -0.369 68.313 68.868 -0.310 0.000 1.246 301 T HN 0.126 nan 8.240 nan 0.000 0.523 302 I N 2.488 123.157 120.570 0.165 0.000 2.416 302 I HA 0.366 4.536 4.170 -0.001 0.000 0.288 302 I C -0.028 176.094 176.117 0.010 0.000 1.051 302 I CA -0.309 60.914 61.300 -0.128 0.000 1.375 302 I CB 1.111 38.659 38.000 -0.754 0.000 1.407 302 I HN 0.250 nan 8.210 nan 0.000 0.516 303 Q N 6.372 126.128 119.800 -0.074 0.000 2.330 303 Q HA 0.427 4.767 4.340 -0.001 0.000 0.269 303 Q C -1.157 174.752 176.000 -0.151 0.000 1.022 303 Q CA -0.885 54.805 55.803 -0.189 0.000 0.796 303 Q CB 1.921 30.451 28.738 -0.345 0.000 1.271 303 Q HN 0.478 nan 8.270 nan 0.000 0.450 304 I N 3.975 124.456 120.570 -0.148 0.000 2.371 304 I HA 0.169 4.338 4.170 -0.001 0.000 0.290 304 I C 0.387 176.447 176.117 -0.094 0.000 1.028 304 I CA -0.182 61.037 61.300 -0.134 0.000 1.345 304 I CB 0.890 38.770 38.000 -0.200 0.000 1.407 304 I HN 0.616 nan 8.210 nan 0.000 0.501 305 K N 6.173 126.536 120.400 -0.062 0.000 2.578 305 K HA -0.113 4.206 4.320 -0.001 0.000 0.279 305 K C 0.300 176.866 176.600 -0.057 0.000 0.983 305 K CA 0.288 56.552 56.287 -0.039 0.000 1.078 305 K CB 0.247 32.736 32.500 -0.018 0.000 0.852 305 K HN 0.447 nan 8.250 nan 0.000 0.490 306 R N 1.508 121.977 120.500 -0.051 0.000 2.756 306 R HA -0.108 4.231 4.340 -0.001 0.000 0.264 306 R C 1.035 177.294 176.300 -0.069 0.000 1.026 306 R CA 0.832 56.886 56.100 -0.075 0.000 1.121 306 R CB 0.131 30.413 30.300 -0.030 0.000 0.999 306 R HN 1.042 nan 8.270 nan 0.000 0.449 307 S N -0.299 115.322 115.700 -0.131 0.000 2.675 307 S HA -0.277 4.192 4.470 -0.001 0.000 0.258 307 S C 0.327 174.934 174.600 0.011 0.000 1.282 307 S CA 1.465 59.648 58.200 -0.030 0.000 1.471 307 S CB -1.108 62.137 63.200 0.074 0.000 1.848 307 S HN 0.793 nan 8.310 nan 0.000 0.655 308 R N 1.138 121.615 120.500 -0.038 0.000 3.701 308 R HA 0.406 4.745 4.340 -0.001 0.000 0.210 308 R C -0.459 175.884 176.300 0.072 0.000 1.598 308 R CA -0.447 55.691 56.100 0.063 0.000 1.427 308 R CB -0.570 29.768 30.300 0.063 0.000 1.339 308 R HN 0.388 nan 8.270 nan 0.000 0.720 309 F N 1.198 121.196 119.950 0.080 0.000 2.170 309 F HA -0.348 4.179 4.527 -0.001 0.000 0.448 309 F C 0.796 176.601 175.800 0.008 0.000 0.865 309 F CA 1.670 59.693 58.000 0.038 0.000 1.057 309 F CB -0.010 38.971 39.000 -0.031 0.000 0.824 309 F HN 0.496 nan 8.300 nan 0.000 0.514 310 Y N 0.256 120.425 120.300 -0.218 0.000 2.580 310 Y HA 0.110 4.660 4.550 -0.001 0.000 0.299 310 Y C 0.263 176.071 175.900 -0.153 0.000 0.980 310 Y CA -0.380 57.679 58.100 -0.068 0.000 0.956 310 Y CB 0.023 38.460 38.460 -0.039 0.000 1.397 310 Y HN 0.416 nan 8.280 nan 0.000 0.560 311 K N -1.452 118.792 120.400 -0.260 0.000 6.168 311 K HA 0.188 4.508 4.320 -0.001 0.000 0.774 311 K C 0.093 176.565 176.600 -0.214 0.000 1.109 311 K CA 0.194 56.327 56.287 -0.256 0.000 0.933 311 K CB -0.562 31.927 32.500 -0.018 0.000 1.333 311 K HN 0.196 nan 8.250 nan 0.000 0.610 312 G N 0.982 109.684 108.800 -0.163 0.000 2.670 312 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.215 312 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.215 312 G C 0.299 175.137 174.900 -0.102 0.000 1.359 312 G CA 0.255 45.287 45.100 -0.114 0.000 0.897 312 G HN 0.617 nan 8.290 nan 0.000 0.552 313 N N 1.700 120.361 118.700 -0.066 0.000 2.597 313 N HA 0.119 4.859 4.740 -0.001 0.000 0.269 313 N C -0.389 175.058 175.510 -0.105 0.000 1.204 313 N CA 0.180 53.179 53.050 -0.085 0.000 0.947 313 N CB 0.893 39.377 38.487 -0.004 0.000 1.258 313 N HN 0.513 nan 8.380 nan 0.000 0.508 314 E N 0.424 120.536 120.200 -0.147 0.000 2.288 314 E HA 0.254 4.603 4.350 -0.001 0.000 0.268 314 E C -1.251 175.248 176.600 -0.168 0.000 0.885 314 E CA -0.639 55.732 56.400 -0.047 0.000 0.767 314 E CB 1.362 31.104 29.700 0.070 0.000 1.220 314 E HN 0.056 nan 8.360 nan 0.000 0.427 315 Y N 2.589 123.017 120.300 0.213 0.000 2.341 315 Y HA 0.268 4.818 4.550 -0.001 0.000 0.340 315 Y C 0.114 176.157 175.900 0.238 0.000 0.997 315 Y CA -0.614 57.610 58.100 0.207 0.000 1.149 315 Y CB 0.879 39.472 38.460 0.221 0.000 1.171 315 Y HN 0.322 nan 8.280 nan 0.000 0.494 316 L N 4.391 125.811 121.223 0.329 0.000 2.416 316 L HA 0.160 4.500 4.340 -0.001 0.000 0.272 316 L C 1.036 178.210 176.870 0.507 0.000 1.161 316 L CA 0.008 55.077 54.840 0.381 0.000 0.845 316 L CB 0.735 43.029 42.059 0.392 0.000 1.119 316 L HN 0.708 nan 8.230 nan 0.000 0.464 317 K N 1.056 121.710 120.400 0.424 0.000 2.314 317 K HA 0.068 4.388 4.320 -0.001 0.000 0.198 317 K C 0.385 177.265 176.600 0.467 0.000 1.045 317 K CA 0.387 56.907 56.287 0.389 0.000 0.988 317 K CB 0.428 33.085 32.500 0.262 0.000 0.783 317 K HN 0.730 nan 8.250 nan 0.000 0.484 318 S N -1.066 114.881 115.700 0.412 0.000 2.578 318 S HA 0.073 4.542 4.470 -0.001 0.000 0.272 318 S C 0.300 174.797 174.600 -0.172 0.000 1.145 318 S CA -0.610 57.691 58.200 0.168 0.000 0.835 318 S CB 1.349 64.618 63.200 0.114 0.000 1.104 318 S HN 0.061 nan 8.310 nan 0.000 0.458 319 S N 0.915 116.117 115.700 -0.831 0.000 2.603 319 S HA 0.306 4.775 4.470 -0.001 0.000 0.229 319 S C 1.525 176.085 174.600 -0.066 0.000 0.972 319 S CA 0.310 58.105 58.200 -0.674 0.000 0.935 319 S CB -1.191 61.445 63.200 -0.940 0.000 0.769 319 S HN 2.455 nan 8.310 nan 0.000 0.536 320 G N 1.109 109.882 108.800 -0.045 0.000 2.386 320 G HA2 0.079 4.039 3.960 -0.001 0.000 0.295 320 G HA3 0.079 4.039 3.960 -0.001 0.000 0.295 320 G C 1.053 175.960 174.900 0.012 0.000 0.979 320 G CA 0.379 45.496 45.100 0.028 0.000 1.193 320 G HN 1.683 nan 8.290 nan 0.000 0.508 321 G N -0.941 107.848 108.800 -0.017 0.000 2.363 321 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.238 321 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.238 321 G C 0.415 175.308 174.900 -0.010 0.000 1.062 321 G CA 1.211 46.301 45.100 -0.017 0.000 0.629 321 G HN 1.796 nan 8.290 nan 0.000 0.514 322 E N 1.329 121.541 120.200 0.019 0.000 2.222 322 E HA 0.687 5.036 4.350 -0.001 0.000 0.272 322 E C -0.034 176.600 176.600 0.056 0.000 0.982 322 E CA -1.253 55.178 56.400 0.052 0.000 0.842 322 E CB 1.723 31.468 29.700 0.076 0.000 1.144 322 E HN 0.128 nan 8.360 nan 0.000 0.397 323 I N 1.305 121.902 120.570 0.044 0.000 2.588 323 I HA 0.149 4.319 4.170 -0.001 0.000 0.283 323 I C 0.264 176.403 176.117 0.037 0.000 1.119 323 I CA -0.135 61.173 61.300 0.012 0.000 1.419 323 I CB 0.662 38.662 38.000 -0.000 0.000 1.394 323 I HN 0.664 nan 8.210 nan 0.000 0.562 324 A N 5.952 128.766 122.820 -0.011 0.000 2.305 324 A HA 0.348 4.668 4.320 -0.001 0.000 0.322 324 A C -0.256 177.314 177.584 -0.024 0.000 1.187 324 A CA -0.593 51.443 52.037 -0.003 0.000 0.825 324 A CB 0.657 19.719 19.000 0.103 0.000 1.164 324 A HN 0.740 nan 8.150 nan 0.000 0.498 325 D N 3.200 123.593 120.400 -0.011 0.000 2.441 325 D HA 0.557 5.196 4.640 -0.001 0.000 0.231 325 D C -1.126 175.188 176.300 0.024 0.000 1.073 325 D CA 0.048 54.038 54.000 -0.018 0.000 0.850 325 D CB 0.583 41.416 40.800 0.056 0.000 1.062 325 D HN 0.458 nan 8.370 nan 0.000 0.524 326 L N 2.578 123.783 121.223 -0.031 0.000 2.371 326 L HA 0.575 4.915 4.340 -0.001 0.000 0.262 326 L C -1.133 175.774 176.870 0.062 0.000 1.006 326 L CA -1.029 53.837 54.840 0.044 0.000 0.818 326 L CB 2.363 44.393 42.059 -0.049 0.000 1.354 326 L HN 0.283 nan 8.230 nan 0.000 0.415 327 W N 3.223 124.584 121.300 0.100 0.000 2.393 327 W HA 0.697 5.356 4.660 -0.001 0.000 0.315 327 W C -1.034 175.504 176.519 0.032 0.000 1.009 327 W CA -0.129 57.298 57.345 0.137 0.000 1.313 327 W CB 1.202 30.768 29.460 0.178 0.000 1.269 327 W HN 0.103 nan 8.180 nan 0.000 0.420 328 L N 3.185 124.496 121.223 0.147 0.000 2.354 328 L HA 0.595 4.935 4.340 -0.001 0.000 0.269 328 L C 0.747 177.557 176.870 -0.101 0.000 1.005 328 L CA -1.161 53.670 54.840 -0.014 0.000 0.819 328 L CB 1.826 43.835 42.059 -0.084 0.000 1.311 328 L HN 0.359 nan 8.230 nan 0.000 0.423 329 S N -0.067 115.462 115.700 -0.286 0.000 2.600 329 S HA 0.055 4.524 4.470 -0.001 0.000 0.265 329 S C 0.993 175.310 174.600 -0.471 0.000 1.325 329 S CA -0.474 57.412 58.200 -0.523 0.000 1.002 329 S CB 0.633 63.181 63.200 -1.086 0.000 0.921 329 S HN 0.809 nan 8.310 nan 0.000 0.554 330 N N 0.786 119.187 118.700 -0.498 0.000 2.381 330 N HA -0.119 4.620 4.740 -0.001 0.000 0.182 330 N C 1.382 176.688 175.510 -0.339 0.000 1.025 330 N CA 0.985 53.785 53.050 -0.416 0.000 0.888 330 N CB -0.749 37.529 38.487 -0.348 0.000 0.965 330 N HN 0.418 nan 8.380 nan 0.000 0.438 331 V N 2.008 121.613 119.914 -0.515 0.000 2.379 331 V HA -0.164 3.956 4.120 -0.001 0.000 0.245 331 V C 2.016 177.851 176.094 -0.431 0.000 1.044 331 V CA 1.737 63.646 62.300 -0.652 0.000 1.036 331 V CB -0.475 30.678 31.823 -1.117 0.000 0.664 331 V HN 0.216 nan 8.190 nan 0.000 0.453 332 D N -0.144 120.010 120.400 -0.411 0.000 2.144 332 D HA -0.123 4.516 4.640 -0.001 0.000 0.200 332 D C 1.981 178.148 176.300 -0.221 0.000 0.978 332 D CA 1.053 54.878 54.000 -0.291 0.000 0.833 332 D CB 0.025 40.654 40.800 -0.285 0.000 0.961 332 D HN 0.317 nan 8.370 nan 0.000 0.470 333 L N 1.456 122.559 121.223 -0.200 0.000 2.156 333 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 333 L C 1.937 178.757 176.870 -0.084 0.000 1.095 333 L CA 1.552 56.319 54.840 -0.122 0.000 0.770 333 L CB -0.345 41.681 42.059 -0.055 0.000 0.914 333 L HN -0.106 nan 8.230 nan 0.000 0.439 334 E N -0.873 119.271 120.200 -0.094 0.000 2.072 334 E HA -0.239 4.111 4.350 -0.001 0.000 0.191 334 E C 2.054 178.643 176.600 -0.020 0.000 0.985 334 E CA 1.329 57.704 56.400 -0.043 0.000 0.801 334 E CB -0.262 29.401 29.700 -0.061 0.000 0.750 334 E HN 0.354 nan 8.360 nan 0.000 0.452 335 L N 0.812 122.006 121.223 -0.048 0.000 2.056 335 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 335 L C 2.210 179.004 176.870 -0.127 0.000 1.078 335 L CA 1.631 56.424 54.840 -0.078 0.000 0.749 335 L CB -0.366 41.600 42.059 -0.154 0.000 0.901 335 L HN 0.176 nan 8.230 nan 0.000 0.433 336 M N -0.936 118.593 119.600 -0.120 0.000 2.117 336 M HA -0.259 4.220 4.480 -0.001 0.000 0.262 336 M C 2.038 178.355 176.300 0.028 0.000 1.065 336 M CA 1.813 57.076 55.300 -0.062 0.000 1.114 336 M CB -0.096 32.373 32.600 -0.220 0.000 1.361 336 M HN 0.175 nan 8.290 nan 0.000 0.408 337 K N -0.254 120.133 120.400 -0.022 0.000 2.217 337 K HA -0.158 4.161 4.320 -0.001 0.000 0.202 337 K C 1.868 178.438 176.600 -0.050 0.000 1.051 337 K CA 1.353 57.626 56.287 -0.024 0.000 0.952 337 K CB -0.134 32.357 32.500 -0.015 0.000 0.736 337 K HN 0.521 nan 8.250 nan 0.000 0.453 338 E N 0.494 120.680 120.200 -0.023 0.000 2.112 338 E HA -0.143 4.206 4.350 -0.001 0.000 0.190 338 E C 1.506 177.881 176.600 -0.374 0.000 0.979 338 E CA 0.862 57.210 56.400 -0.085 0.000 0.814 338 E CB 0.189 29.937 29.700 0.080 0.000 0.762 338 E HN 0.497 nan 8.360 nan 0.000 0.460 339 H N -1.963 116.838 119.070 -0.447 0.000 2.520 339 H HA 0.064 4.620 4.556 -0.001 0.000 0.279 339 H C -0.013 174.931 175.328 -0.640 0.000 0.990 339 H CA 0.222 55.843 56.048 -0.712 0.000 1.288 339 H CB 0.561 30.070 29.762 -0.422 0.000 1.446 339 H HN 0.079 nan 8.280 nan 0.000 0.538 340 Y N 0.432 120.607 120.300 -0.207 0.000 2.598 340 Y HA 0.244 4.793 4.550 -0.001 0.000 0.340 340 Y C -0.038 175.751 175.900 -0.185 0.000 1.038 340 Y CA -1.219 56.789 58.100 -0.153 0.000 1.100 340 Y CB 1.309 39.705 38.460 -0.108 0.000 1.281 340 Y HN -0.096 nan 8.280 nan 0.000 0.488 341 D N 1.928 122.335 120.400 0.012 0.000 2.233 341 D HA 0.406 5.045 4.640 -0.001 0.000 0.240 341 D C -0.868 175.195 176.300 -0.396 0.000 1.074 341 D CA -0.152 53.707 54.000 -0.234 0.000 0.838 341 D CB 1.489 42.125 40.800 -0.273 0.000 1.124 341 D HN 0.345 nan 8.370 nan 0.000 0.475 342 L N 2.679 123.637 121.223 -0.443 0.000 2.322 342 L HA 0.472 4.811 4.340 -0.001 0.000 0.279 342 L C -0.648 175.905 176.870 -0.528 0.000 1.036 342 L CA -0.789 53.839 54.840 -0.353 0.000 0.807 342 L CB 0.841 42.802 42.059 -0.164 0.000 1.226 342 L HN 0.315 nan 8.230 nan 0.000 0.433 343 Y N 0.614 120.922 120.300 0.013 0.000 2.553 343 Y HA 0.280 4.829 4.550 -0.001 0.000 0.347 343 Y C 0.159 176.036 175.900 -0.037 0.000 1.019 343 Y CA -1.340 56.755 58.100 -0.009 0.000 1.032 343 Y CB 1.600 40.056 38.460 -0.007 0.000 1.284 343 Y HN 0.581 nan 8.280 nan 0.000 0.466 344 N N 0.090 118.873 118.700 0.139 0.000 2.686 344 N HA -0.151 4.589 4.740 -0.001 0.000 0.261 344 N C -1.211 174.281 175.510 -0.030 0.000 1.001 344 N CA 0.401 53.475 53.050 0.039 0.000 0.764 344 N CB -1.135 37.370 38.487 0.029 0.000 0.898 344 N HN 0.284 nan 8.380 nan 0.000 0.544 345 V N 0.123 119.996 119.914 -0.069 0.000 2.546 345 V HA 0.266 4.386 4.120 -0.001 0.000 0.284 345 V C 0.798 176.746 176.094 -0.244 0.000 1.050 345 V CA -0.235 61.940 62.300 -0.207 0.000 0.981 345 V CB 2.000 33.653 31.823 -0.282 0.000 0.990 345 V HN 0.275 nan 8.190 nan 0.000 0.474 346 E N 3.325 123.325 120.200 -0.334 0.000 2.279 346 E HA 0.338 4.688 4.350 -0.001 0.000 0.252 346 E C -1.746 174.665 176.600 -0.315 0.000 0.894 346 E CA -0.613 55.642 56.400 -0.241 0.000 0.785 346 E CB 1.066 30.673 29.700 -0.155 0.000 1.237 346 E HN 0.667 nan 8.360 nan 0.000 0.418 347 Y N 4.620 124.890 120.300 -0.050 0.000 2.486 347 Y HA 0.153 4.702 4.550 -0.001 0.000 0.348 347 Y C 1.133 177.002 175.900 -0.053 0.000 1.000 347 Y CA -0.152 57.924 58.100 -0.040 0.000 1.253 347 Y CB 0.476 38.959 38.460 0.038 0.000 1.140 347 Y HN 0.554 nan 8.280 nan 0.000 0.526 348 I N 1.167 121.720 120.570 -0.029 0.000 2.315 348 I HA -0.081 4.088 4.170 -0.001 0.000 0.233 348 I C 1.024 177.152 176.117 0.019 0.000 1.067 348 I CA 0.890 62.160 61.300 -0.049 0.000 1.376 348 I CB -0.106 37.773 38.000 -0.201 0.000 1.143 348 I HN 0.622 nan 8.210 nan 0.000 0.421 349 S N -1.176 114.499 115.700 -0.041 0.000 2.929 349 S HA 0.860 5.329 4.470 -0.001 0.000 0.311 349 S C -0.420 173.926 174.600 -0.423 0.000 1.213 349 S CA -0.118 57.980 58.200 -0.170 0.000 0.908 349 S CB 1.723 64.854 63.200 -0.116 0.000 1.287 349 S HN 0.546 nan 8.310 nan 0.000 0.594 350 G N -0.666 107.635 108.800 -0.832 0.000 2.317 350 G HA2 0.483 4.443 3.960 -0.001 0.000 0.293 350 G HA3 0.483 4.443 3.960 -0.001 0.000 0.293 350 G C -2.512 171.941 174.900 -0.745 0.000 1.287 350 G CA -0.752 43.878 45.100 -0.783 0.000 0.850 350 G HN 0.950 nan 8.290 nan 0.000 0.515 351 L N 0.181 121.346 121.223 -0.097 0.000 2.431 351 L HA 0.563 4.903 4.340 -0.001 0.000 0.266 351 L C -0.215 176.819 176.870 0.272 0.000 0.978 351 L CA -0.879 53.977 54.840 0.026 0.000 0.822 351 L CB 2.544 44.560 42.059 -0.072 0.000 1.310 351 L HN 0.426 nan 8.230 nan 0.000 0.409 352 K N 2.156 122.642 120.400 0.143 0.000 2.118 352 K HA 0.793 5.113 4.320 -0.001 0.000 0.254 352 K C -1.502 175.062 176.600 -0.060 0.000 0.961 352 K CA -0.586 55.860 56.287 0.265 0.000 0.876 352 K CB 1.887 34.588 32.500 0.336 0.000 1.077 352 K HN 0.189 nan 8.250 nan 0.000 0.440 353 F N 0.423 120.558 119.950 0.309 0.000 2.613 353 F HA 0.371 4.898 4.527 -0.001 0.000 0.310 353 F C -0.039 175.606 175.800 -0.260 0.000 1.085 353 F CA -1.138 56.904 58.000 0.070 0.000 0.945 353 F CB 1.345 40.323 39.000 -0.038 0.000 1.298 353 F HN 0.137 nan 8.300 nan 0.000 0.455 354 K N 1.282 121.399 120.400 -0.471 0.000 2.202 354 K HA 0.800 5.119 4.320 -0.001 0.000 0.264 354 K C -0.598 175.675 176.600 -0.545 0.000 1.010 354 K CA -0.527 55.302 56.287 -0.764 0.000 0.940 354 K CB 1.180 33.040 32.500 -1.067 0.000 0.983 354 K HN 0.730 nan 8.250 nan 0.000 0.475 355 A N 1.063 123.734 122.820 -0.248 0.000 2.539 355 A HA 0.654 4.974 4.320 -0.001 0.000 0.296 355 A C -0.908 176.780 177.584 0.174 0.000 1.073 355 A CA -0.568 51.467 52.037 -0.003 0.000 0.700 355 A CB 2.193 21.182 19.000 -0.018 0.000 1.296 355 A HN 0.588 nan 8.150 nan 0.000 0.405 356 T N -1.176 113.502 114.554 0.206 0.000 2.841 356 T HA 0.608 4.957 4.350 -0.001 0.000 0.296 356 T C 0.493 175.231 174.700 0.064 0.000 1.166 356 T CA 0.534 62.702 62.100 0.114 0.000 1.007 356 T CB 1.525 70.414 68.868 0.036 0.000 1.253 356 T HN 1.494 nan 8.240 nan 0.000 0.511 357 T N -1.402 113.162 114.554 0.016 0.000 3.040 357 T HA 0.335 4.684 4.350 -0.001 0.000 0.266 357 T C 1.335 176.012 174.700 -0.038 0.000 1.005 357 T CA 0.527 62.624 62.100 -0.005 0.000 0.906 357 T CB 0.157 69.007 68.868 -0.029 0.000 1.082 357 T HN 0.691 nan 8.240 nan 0.000 0.531 358 G N 0.689 109.457 108.800 -0.053 0.000 3.502 358 G HA2 0.362 4.321 3.960 -0.001 0.000 0.267 358 G HA3 0.362 4.321 3.960 -0.001 0.000 0.267 358 G C 1.013 175.866 174.900 -0.079 0.000 1.090 358 G CA -0.293 44.759 45.100 -0.081 0.000 0.795 358 G HN 0.455 nan 8.290 nan 0.000 0.535 359 L N -0.798 120.367 121.223 -0.097 0.000 2.141 359 L HA 0.109 4.449 4.340 -0.001 0.000 0.209 359 L C 1.686 178.426 176.870 -0.216 0.000 1.094 359 L CA 1.116 55.812 54.840 -0.240 0.000 0.763 359 L CB -0.100 41.705 42.059 -0.423 0.000 0.908 359 L HN 0.283 nan 8.230 nan 0.000 0.437 360 F N -1.961 118.106 119.950 0.194 0.000 2.682 360 F HA 0.146 4.673 4.527 -0.001 0.000 0.308 360 F C 1.984 177.965 175.800 0.302 0.000 1.093 360 F CA -0.313 57.882 58.000 0.325 0.000 1.244 360 F CB -0.067 39.074 39.000 0.235 0.000 1.052 360 F HN -0.232 nan 8.300 nan 0.000 0.573 361 K N 0.789 121.311 120.400 0.203 0.000 2.044 361 K HA -0.198 4.121 4.320 -0.001 0.000 0.210 361 K C 1.297 178.059 176.600 0.269 0.000 1.049 361 K CA 1.977 58.276 56.287 0.020 0.000 0.927 361 K CB -0.203 32.145 32.500 -0.253 0.000 0.713 361 K HN 0.222 nan 8.250 nan 0.000 0.443 362 D N 0.032 120.578 120.400 0.244 0.000 2.117 362 D HA -0.145 4.494 4.640 -0.001 0.000 0.198 362 D C 1.748 178.246 176.300 0.330 0.000 0.982 362 D CA 0.825 54.963 54.000 0.229 0.000 0.828 362 D CB -0.222 40.667 40.800 0.148 0.000 0.967 362 D HN 0.095 nan 8.370 nan 0.000 0.464 363 F N 1.775 121.946 119.950 0.368 0.000 2.095 363 F HA -0.166 4.361 4.527 -0.001 0.000 0.298 363 F C 2.240 178.352 175.800 0.521 0.000 1.104 363 F CA 1.243 59.549 58.000 0.509 0.000 1.232 363 F CB -0.258 39.180 39.000 0.731 0.000 0.987 363 F HN -0.160 nan 8.300 nan 0.000 0.475 364 I N 0.094 121.045 120.570 0.634 0.000 2.252 364 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 364 I C 2.071 178.375 176.117 0.312 0.000 1.102 364 I CA 1.402 62.998 61.300 0.494 0.000 1.385 364 I CB -0.635 37.754 38.000 0.648 0.000 1.064 364 I HN 0.124 nan 8.210 nan 0.000 0.414 365 D N 1.059 121.656 120.400 0.328 0.000 2.092 365 D HA -0.227 4.413 4.640 -0.001 0.000 0.193 365 D C 2.005 178.366 176.300 0.103 0.000 0.994 365 D CA 1.296 55.422 54.000 0.211 0.000 0.828 365 D CB -0.282 40.638 40.800 0.200 0.000 0.963 365 D HN 0.276 nan 8.370 nan 0.000 0.450 366 K N 0.088 120.490 120.400 0.005 0.000 1.988 366 K HA -0.210 4.110 4.320 -0.001 0.000 0.221 366 K C 2.285 178.733 176.600 -0.253 0.000 1.053 366 K CA 1.780 57.949 56.287 -0.196 0.000 0.959 366 K CB -0.490 31.778 32.500 -0.387 0.000 0.728 366 K HN 0.162 nan 8.250 nan 0.000 0.447 367 W N 0.818 122.051 121.300 -0.111 0.000 2.392 367 W HA -0.119 4.541 4.660 -0.001 0.000 0.279 367 W C 2.399 178.899 176.519 -0.031 0.000 1.225 367 W CA 1.326 58.603 57.345 -0.114 0.000 1.233 367 W CB -0.388 28.913 29.460 -0.264 0.000 1.122 367 W HN 0.262 nan 8.180 nan 0.000 0.561 368 T N -0.809 113.849 114.554 0.174 0.000 2.812 368 T HA -0.265 4.085 4.350 -0.001 0.000 0.264 368 T C 1.339 176.083 174.700 0.074 0.000 1.042 368 T CA 1.411 63.581 62.100 0.118 0.000 1.140 368 T CB -0.711 68.214 68.868 0.094 0.000 0.870 368 T HN 0.178 nan 8.240 nan 0.000 0.445 369 Y N 2.007 122.294 120.300 -0.023 0.000 2.097 369 Y HA -0.163 4.386 4.550 -0.001 0.000 0.282 369 Y C 2.010 177.879 175.900 -0.052 0.000 1.152 369 Y CA 1.048 59.121 58.100 -0.046 0.000 1.136 369 Y CB -0.622 37.792 38.460 -0.076 0.000 0.975 369 Y HN 0.160 nan 8.280 nan 0.000 0.498 370 I N 0.436 120.949 120.570 -0.094 0.000 2.208 370 I HA -0.339 3.831 4.170 -0.001 0.000 0.245 370 I C 2.656 178.701 176.117 -0.120 0.000 1.097 370 I CA 1.750 62.960 61.300 -0.151 0.000 1.363 370 I CB -0.546 37.404 38.000 -0.084 0.000 1.051 370 I HN 0.196 nan 8.210 nan 0.000 0.413 371 K N 0.753 121.139 120.400 -0.024 0.000 2.097 371 K HA -0.168 4.151 4.320 -0.001 0.000 0.206 371 K C 1.970 178.518 176.600 -0.086 0.000 1.049 371 K CA 1.871 58.148 56.287 -0.017 0.000 0.933 371 K CB -0.209 32.315 32.500 0.039 0.000 0.717 371 K HN 0.267 nan 8.250 nan 0.000 0.442 372 T N 0.176 114.648 114.554 -0.136 0.000 2.857 372 T HA -0.073 4.277 4.350 -0.001 0.000 0.266 372 T C 1.384 175.958 174.700 -0.210 0.000 1.048 372 T CA 1.768 63.774 62.100 -0.156 0.000 1.139 372 T CB -0.135 68.642 68.868 -0.151 0.000 0.874 372 T HN 0.495 nan 8.240 nan 0.000 0.455 373 T N -0.221 114.133 114.554 -0.334 0.000 3.251 373 T HA 0.486 4.835 4.350 -0.001 0.000 0.259 373 T C 0.247 174.826 174.700 -0.201 0.000 0.998 373 T CA -0.525 61.391 62.100 -0.306 0.000 0.905 373 T CB 0.046 68.615 68.868 -0.497 0.000 1.067 373 T HN 0.022 nan 8.240 nan 0.000 0.569 374 S N 0.485 116.093 115.700 -0.152 0.000 2.697 374 S HA 0.773 5.243 4.470 -0.001 0.000 0.289 374 S C -1.103 173.441 174.600 -0.094 0.000 1.149 374 S CA -0.937 57.198 58.200 -0.108 0.000 0.850 374 S CB 2.271 65.417 63.200 -0.090 0.000 1.151 374 S HN 0.326 nan 8.310 nan 0.000 0.491 375 E N -0.404 119.744 120.200 -0.087 0.000 2.449 375 E HA 0.642 4.991 4.350 -0.001 0.000 0.278 375 E C 0.440 176.976 176.600 -0.107 0.000 0.992 375 E CA -0.098 56.248 56.400 -0.090 0.000 0.807 375 E CB 1.371 31.030 29.700 -0.070 0.000 1.350 375 E HN 0.893 nan 8.360 nan 0.000 0.462 376 G N 1.066 109.796 108.800 -0.117 0.000 2.583 376 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.292 376 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.292 376 G C 0.968 175.700 174.900 -0.280 0.000 1.203 376 G CA 1.528 46.546 45.100 -0.136 0.000 0.987 376 G HN 0.775 nan 8.290 nan 0.000 0.554 377 A N -0.904 121.757 122.820 -0.265 0.000 1.865 377 A HA 0.078 4.397 4.320 -0.001 0.000 0.217 377 A C 2.595 179.918 177.584 -0.436 0.000 1.191 377 A CA 2.867 54.592 52.037 -0.520 0.000 0.623 377 A CB -0.427 18.549 19.000 -0.040 0.000 0.826 377 A HN 0.884 nan 8.150 nan 0.000 0.444 378 I N 0.121 120.578 120.570 -0.188 0.000 2.151 378 I HA -0.268 3.901 4.170 -0.001 0.000 0.243 378 I C 2.416 178.466 176.117 -0.111 0.000 1.080 378 I CA 2.119 63.361 61.300 -0.095 0.000 1.339 378 I CB -1.149 36.827 38.000 -0.041 0.000 1.039 378 I HN 0.470 nan 8.210 nan 0.000 0.409 379 K N 0.418 120.724 120.400 -0.156 0.000 2.026 379 K HA -0.210 4.110 4.320 -0.001 0.000 0.208 379 K C 2.118 178.619 176.600 -0.166 0.000 1.048 379 K CA 1.308 57.517 56.287 -0.130 0.000 0.929 379 K CB 0.068 32.488 32.500 -0.134 0.000 0.713 379 K HN 0.269 nan 8.250 nan 0.000 0.439 380 Q N 0.622 120.223 119.800 -0.332 0.000 2.124 380 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 380 Q C 2.234 178.101 176.000 -0.221 0.000 0.977 380 Q CA 1.202 56.787 55.803 -0.364 0.000 0.850 380 Q CB -0.244 28.039 28.738 -0.758 0.000 0.901 380 Q HN 0.415 nan 8.270 nan 0.000 0.429 381 L N -0.037 121.042 121.223 -0.239 0.000 2.141 381 L HA -0.090 4.249 4.340 -0.001 0.000 0.209 381 L C 2.350 179.176 176.870 -0.073 0.000 1.094 381 L CA 0.851 55.644 54.840 -0.079 0.000 0.763 381 L CB -0.557 41.478 42.059 -0.040 0.000 0.908 381 L HN 0.114 nan 8.230 nan 0.000 0.437 382 A N 0.100 122.920 122.820 0.000 0.000 1.929 382 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 382 A C 2.320 179.921 177.584 0.029 0.000 1.176 382 A CA 1.185 53.285 52.037 0.106 0.000 0.628 382 A CB -0.194 18.981 19.000 0.292 0.000 0.816 382 A HN 0.280 nan 8.150 nan 0.000 0.444 383 K N -0.802 119.612 120.400 0.022 0.000 2.057 383 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 383 K C 1.892 178.530 176.600 0.062 0.000 1.050 383 K CA 1.294 57.610 56.287 0.049 0.000 0.935 383 K CB -0.405 32.118 32.500 0.038 0.000 0.715 383 K HN 0.375 nan 8.250 nan 0.000 0.439 384 L N 1.238 122.494 121.223 0.055 0.000 2.042 384 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 384 L C 2.237 179.105 176.870 -0.003 0.000 1.076 384 L CA 1.604 56.491 54.840 0.079 0.000 0.749 384 L CB -0.304 41.823 42.059 0.113 0.000 0.893 384 L HN 0.175 nan 8.230 nan 0.000 0.432 385 M N -1.167 118.346 119.600 -0.145 0.000 2.080 385 M HA -0.217 4.262 4.480 -0.001 0.000 0.260 385 M C 2.345 178.646 176.300 0.002 0.000 1.068 385 M CA 1.858 56.998 55.300 -0.267 0.000 1.109 385 M CB -1.078 30.931 32.600 -0.985 0.000 1.342 385 M HN 0.297 nan 8.290 nan 0.000 0.405 386 L N -0.128 121.123 121.223 0.048 0.000 2.093 386 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 386 L C 1.770 178.771 176.870 0.218 0.000 1.085 386 L CA 0.833 55.814 54.840 0.234 0.000 0.755 386 L CB -0.675 41.504 42.059 0.199 0.000 0.904 386 L HN 0.320 nan 8.230 nan 0.000 0.435 387 N N -0.988 117.811 118.700 0.165 0.000 2.467 387 N HA -0.037 4.702 4.740 -0.001 0.000 0.184 387 N C 1.314 176.939 175.510 0.191 0.000 1.106 387 N CA 0.536 53.704 53.050 0.195 0.000 0.892 387 N CB 0.369 38.966 38.487 0.183 0.000 0.969 387 N HN 0.140 nan 8.380 nan 0.000 0.454 388 S N 0.122 115.894 115.700 0.120 0.000 2.559 388 S HA 0.154 4.623 4.470 -0.001 0.000 0.226 388 S C 1.486 176.077 174.600 -0.015 0.000 1.000 388 S CA -0.405 57.822 58.200 0.045 0.000 0.948 388 S CB 0.556 63.760 63.200 0.007 0.000 0.870 388 S HN 0.112 nan 8.310 nan 0.000 0.497 389 L N 1.820 123.061 121.223 0.030 0.000 2.095 389 L HA 0.061 4.401 4.340 -0.001 0.000 0.204 389 L C 2.053 178.901 176.870 -0.037 0.000 1.080 389 L CA 1.640 56.441 54.840 -0.066 0.000 0.759 389 L CB -0.909 41.076 42.059 -0.123 0.000 0.914 389 L HN 0.475 nan 8.230 nan 0.000 0.439 390 Y N -0.356 119.918 120.300 -0.045 0.000 2.165 390 Y HA -0.028 4.522 4.550 -0.001 0.000 0.286 390 Y C 2.159 178.062 175.900 0.004 0.000 1.155 390 Y CA 1.545 59.638 58.100 -0.012 0.000 1.164 390 Y CB -1.374 36.984 38.460 -0.170 0.000 0.978 390 Y HN 0.083 nan 8.280 nan 0.000 0.513 391 G N 1.366 109.503 108.800 -1.104 0.000 2.442 391 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.219 391 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.219 391 G C 1.712 176.354 174.900 -0.430 0.000 1.141 391 G CA 0.971 45.504 45.100 -0.945 0.000 0.763 391 G HN 0.275 nan 8.290 nan 0.000 0.554 392 K N 0.083 120.275 120.400 -0.346 0.000 2.160 392 K HA -0.053 4.266 4.320 -0.001 0.000 0.206 392 K C 2.106 178.512 176.600 -0.323 0.000 1.047 392 K CA 0.744 56.835 56.287 -0.327 0.000 0.930 392 K CB -0.478 31.791 32.500 -0.386 0.000 0.720 392 K HN 0.483 nan 8.250 nan 0.000 0.450 393 F N 0.596 120.455 119.950 -0.152 0.000 2.293 393 F HA -0.060 4.466 4.527 -0.001 0.000 0.300 393 F C 1.168 176.892 175.800 -0.127 0.000 1.086 393 F CA 0.396 58.332 58.000 -0.106 0.000 1.375 393 F CB -0.014 38.935 39.000 -0.085 0.000 1.045 393 F HN -0.154 nan 8.300 nan 0.000 0.516 394 A N 0.459 123.258 122.820 -0.036 0.000 2.341 394 A HA 0.557 4.877 4.320 -0.001 0.000 0.326 394 A C -0.240 177.203 177.584 -0.235 0.000 1.402 394 A CA -0.310 51.612 52.037 -0.191 0.000 0.957 394 A CB -0.288 18.508 19.000 -0.340 0.000 1.151 394 A HN 0.110 nan 8.150 nan 0.000 0.533 395 S N 1.865 117.455 115.700 -0.183 0.000 2.733 395 S HA 0.298 4.768 4.470 -0.001 0.000 0.294 395 S C -0.490 174.024 174.600 -0.143 0.000 1.149 395 S CA -0.784 57.322 58.200 -0.158 0.000 1.034 395 S CB 0.790 63.920 63.200 -0.117 0.000 1.015 395 S HN 0.695 nan 8.310 nan 0.000 0.486 396 N N 3.884 122.497 118.700 -0.144 0.000 2.396 396 N HA 0.068 4.807 4.740 -0.001 0.000 0.287 396 N C -1.505 173.949 175.510 -0.093 0.000 1.316 396 N CA -1.397 51.582 53.050 -0.117 0.000 0.972 396 N CB 0.422 38.850 38.487 -0.099 0.000 1.341 396 N HN 0.409 nan 8.380 nan 0.000 0.487 397 P HA -0.206 nan 4.420 nan 0.000 0.217 397 P C -0.046 177.219 177.300 -0.058 0.000 1.148 397 P CA 1.076 64.138 63.100 -0.064 0.000 0.834 397 P CB 0.060 31.725 31.700 -0.058 0.000 0.783 398 D N 0.574 120.939 120.400 -0.059 0.000 2.441 398 D HA -0.010 4.629 4.640 -0.001 0.000 0.243 398 D C -0.510 175.754 176.300 -0.059 0.000 1.257 398 D CA -0.016 53.953 54.000 -0.051 0.000 1.027 398 D CB 0.108 40.882 40.800 -0.044 0.000 1.084 398 D HN -0.095 nan 8.370 nan 0.000 0.514 399 V N 4.477 124.355 119.914 -0.060 0.000 2.162 399 V HA 0.109 4.229 4.120 -0.001 0.000 0.255 399 V C 0.472 176.529 176.094 -0.063 0.000 1.304 399 V CA -0.135 62.119 62.300 -0.077 0.000 1.198 399 V CB 0.442 32.213 31.823 -0.086 0.000 1.333 399 V HN 0.404 nan 8.190 nan 0.000 0.493 400 T N 3.316 117.834 114.554 -0.060 0.000 2.893 400 T HA 0.617 4.966 4.350 -0.001 0.000 0.324 400 T C 0.582 175.244 174.700 -0.063 0.000 1.082 400 T CA -0.221 61.848 62.100 -0.051 0.000 0.983 400 T CB 1.265 70.109 68.868 -0.040 0.000 1.005 400 T HN 0.689 nan 8.240 nan 0.000 0.475 401 G N 1.964 110.720 108.800 -0.073 0.000 2.887 401 G HA2 0.621 4.580 3.960 -0.001 0.000 0.277 401 G HA3 0.621 4.580 3.960 -0.001 0.000 0.277 401 G C -0.679 174.163 174.900 -0.096 0.000 1.346 401 G CA -0.974 44.071 45.100 -0.090 0.000 1.058 401 G HN 0.521 nan 8.290 nan 0.000 0.535 402 K N -0.928 119.401 120.400 -0.120 0.000 2.258 402 K HA 0.428 4.747 4.320 -0.001 0.000 0.264 402 K C -0.797 175.731 176.600 -0.119 0.000 1.007 402 K CA -0.172 56.060 56.287 -0.092 0.000 0.941 402 K CB 1.566 33.993 32.500 -0.122 0.000 0.966 402 K HN 0.090 nan 8.250 nan 0.000 0.480 403 V N 3.915 123.758 119.914 -0.117 0.000 2.444 403 V HA 0.221 4.341 4.120 -0.001 0.000 0.294 403 V C -2.336 173.584 176.094 -0.291 0.000 1.022 403 V CA -2.373 59.673 62.300 -0.422 0.000 0.850 403 V CB 1.514 32.948 31.823 -0.648 0.000 0.992 403 V HN 0.649 nan 8.190 nan 0.000 0.426 404 P HA 0.259 nan 4.420 nan 0.000 0.266 404 P C -1.368 175.581 177.300 -0.584 0.000 1.195 404 P CA 0.418 63.349 63.100 -0.282 0.000 0.768 404 P CB 0.212 31.900 31.700 -0.020 0.000 0.838 405 Y N 0.059 120.228 120.300 -0.217 0.000 2.638 405 Y HA 0.403 4.952 4.550 -0.001 0.000 0.335 405 Y C -0.361 175.449 175.900 -0.150 0.000 1.155 405 Y CA -0.962 57.052 58.100 -0.142 0.000 1.046 405 Y CB 1.345 39.719 38.460 -0.144 0.000 1.303 405 Y HN 0.032 nan 8.280 nan 0.000 0.460 406 L N 2.879 124.161 121.223 0.098 0.000 2.264 406 L HA 0.426 4.765 4.340 -0.001 0.000 0.287 406 L C -0.347 176.527 176.870 0.007 0.000 1.039 406 L CA -0.653 54.201 54.840 0.023 0.000 0.829 406 L CB 0.738 42.817 42.059 0.033 0.000 1.211 406 L HN 0.479 nan 8.230 nan 0.000 0.427 407 K N 2.118 122.500 120.400 -0.030 0.000 2.414 407 K HA 0.008 4.328 4.320 -0.001 0.000 0.272 407 K C 0.781 177.369 176.600 -0.021 0.000 0.993 407 K CA -0.483 55.786 56.287 -0.031 0.000 0.964 407 K CB 0.939 33.417 32.500 -0.038 0.000 0.925 407 K HN 0.425 nan 8.250 nan 0.000 0.487 408 E N 1.570 121.758 120.200 -0.020 0.000 2.393 408 E HA -0.193 4.157 4.350 -0.001 0.000 0.201 408 E C 0.725 177.315 176.600 -0.015 0.000 1.025 408 E CA 0.993 57.384 56.400 -0.016 0.000 0.856 408 E CB -0.133 29.557 29.700 -0.017 0.000 0.771 408 E HN 0.459 nan 8.360 nan 0.000 0.526 409 N N -0.284 118.406 118.700 -0.018 0.000 2.424 409 N HA -0.016 4.724 4.740 -0.001 0.000 0.178 409 N C 1.194 176.691 175.510 -0.022 0.000 1.060 409 N CA 1.000 54.040 53.050 -0.017 0.000 0.901 409 N CB 0.825 39.303 38.487 -0.016 0.000 0.979 409 N HN 0.300 nan 8.380 nan 0.000 0.451 410 G N 0.007 108.792 108.800 -0.026 0.000 2.144 410 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.218 410 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.218 410 G C 0.045 174.917 174.900 -0.047 0.000 0.988 410 G CA 0.115 45.196 45.100 -0.031 0.000 0.659 410 G HN 0.629 nan 8.290 nan 0.000 0.522 411 A N -0.443 122.348 122.820 -0.049 0.000 2.294 411 A HA 0.871 5.191 4.320 -0.001 0.000 0.330 411 A C 0.055 177.593 177.584 -0.078 0.000 1.133 411 A CA -0.579 51.420 52.037 -0.064 0.000 0.836 411 A CB 1.316 20.290 19.000 -0.043 0.000 1.190 411 A HN 1.319 nan 8.150 nan 0.000 0.492 412 L N 1.305 122.470 121.223 -0.097 0.000 2.331 412 L HA 0.621 4.960 4.340 -0.001 0.000 0.278 412 L C 0.511 177.206 176.870 -0.292 0.000 1.106 412 L CA 0.813 55.543 54.840 -0.183 0.000 0.824 412 L CB 0.801 42.792 42.059 -0.114 0.000 1.142 412 L HN 0.815 nan 8.230 nan 0.000 0.443 413 G N 3.309 111.814 108.800 -0.491 0.000 2.619 413 G HA2 0.697 4.656 3.960 -0.001 0.000 0.296 413 G HA3 0.697 4.656 3.960 -0.001 0.000 0.296 413 G C -1.737 172.735 174.900 -0.714 0.000 1.334 413 G CA -0.466 44.381 45.100 -0.422 0.000 0.934 413 G HN 0.385 nan 8.290 nan 0.000 0.476 414 F N -0.791 119.204 119.950 0.075 0.000 2.629 414 F HA 0.818 5.344 4.527 -0.001 0.000 0.316 414 F C 0.368 176.188 175.800 0.034 0.000 1.081 414 F CA -1.061 56.986 58.000 0.077 0.000 0.954 414 F CB 2.405 41.403 39.000 -0.003 0.000 1.337 414 F HN 0.284 nan 8.300 nan 0.000 0.474 415 R N 0.561 121.203 120.500 0.237 0.000 2.680 415 R HA 0.538 4.878 4.340 -0.001 0.000 0.269 415 R C -1.686 174.646 176.300 0.054 0.000 1.026 415 R CA -1.134 55.006 56.100 0.066 0.000 0.889 415 R CB 2.409 32.641 30.300 -0.114 0.000 1.241 415 R HN 0.531 nan 8.270 nan 0.000 0.463 416 L N 1.996 123.219 121.223 0.001 0.000 2.559 416 L HA 0.108 4.447 4.340 -0.001 0.000 0.274 416 L C 1.274 178.119 176.870 -0.042 0.000 1.205 416 L CA 0.190 55.016 54.840 -0.023 0.000 0.907 416 L CB -0.035 42.008 42.059 -0.027 0.000 1.153 416 L HN 0.795 nan 8.230 nan 0.000 0.490 417 G N 3.340 112.096 108.800 -0.073 0.000 2.508 417 G HA2 0.329 4.289 3.960 -0.001 0.000 0.278 417 G HA3 0.329 4.289 3.960 -0.001 0.000 0.278 417 G C -0.441 174.420 174.900 -0.065 0.000 1.389 417 G CA -0.476 44.559 45.100 -0.109 0.000 1.050 417 G HN 0.667 nan 8.290 nan 0.000 0.522 418 E N -0.514 119.655 120.200 -0.052 0.000 2.281 418 E HA 0.207 4.556 4.350 -0.001 0.000 0.262 418 E C -0.661 175.927 176.600 -0.020 0.000 0.933 418 E CA -0.523 55.860 56.400 -0.029 0.000 0.809 418 E CB 1.755 31.444 29.700 -0.019 0.000 1.242 418 E HN 0.501 nan 8.360 nan 0.000 0.418 419 E N 2.110 122.300 120.200 -0.017 0.000 3.072 419 E HA -0.143 4.207 4.350 -0.001 0.000 0.241 419 E C -0.520 176.074 176.600 -0.010 0.000 0.962 419 E CA 0.716 57.107 56.400 -0.015 0.000 0.955 419 E CB 0.141 29.834 29.700 -0.013 0.000 0.899 419 E HN 0.163 nan 8.360 nan 0.000 0.547 420 E N 2.226 122.417 120.200 -0.014 0.000 2.222 420 E HA 0.306 4.655 4.350 -0.001 0.000 0.267 420 E C -0.751 175.838 176.600 -0.018 0.000 0.884 420 E CA -0.620 55.775 56.400 -0.009 0.000 0.764 420 E CB 2.171 31.869 29.700 -0.004 0.000 1.169 420 E HN 0.226 nan 8.360 nan 0.000 0.413 421 T N 2.159 116.705 114.554 -0.014 0.000 2.770 421 T HA 0.337 4.686 4.350 -0.001 0.000 0.283 421 T C 0.051 174.741 174.700 -0.016 0.000 0.988 421 T CA -0.648 61.441 62.100 -0.018 0.000 0.957 421 T CB 1.106 69.965 68.868 -0.015 0.000 0.930 421 T HN 0.188 nan 8.240 nan 0.000 0.443 422 K N 3.742 124.128 120.400 -0.023 0.000 2.419 422 K HA 0.147 4.466 4.320 -0.001 0.000 0.244 422 K C -0.588 176.005 176.600 -0.011 0.000 1.045 422 K CA -0.664 55.612 56.287 -0.018 0.000 1.004 422 K CB 0.256 32.736 32.500 -0.033 0.000 1.376 422 K HN 0.527 nan 8.250 nan 0.000 0.460 423 D N 4.764 125.166 120.400 0.004 0.000 2.703 423 D HA -0.081 4.559 4.640 -0.001 0.000 0.225 423 D C -2.047 174.271 176.300 0.028 0.000 1.119 423 D CA -0.121 53.890 54.000 0.018 0.000 0.845 423 D CB 0.396 41.218 40.800 0.035 0.000 1.182 423 D HN 0.394 nan 8.370 nan 0.000 0.493 424 P HA -0.046 nan 4.420 nan 0.000 0.268 424 P C 0.834 178.201 177.300 0.112 0.000 1.208 424 P CA -0.382 62.744 63.100 0.044 0.000 0.777 424 P CB 0.745 32.460 31.700 0.024 0.000 0.875 425 V N 0.814 120.802 119.914 0.124 0.000 2.339 425 V HA -0.031 4.088 4.120 -0.001 0.000 0.234 425 V C 0.228 176.530 176.094 0.346 0.000 1.053 425 V CA 1.288 63.719 62.300 0.219 0.000 1.042 425 V CB -0.728 31.167 31.823 0.120 0.000 0.678 425 V HN 0.531 nan 8.190 nan 0.000 0.475 426 Y N -0.508 119.873 120.300 0.135 0.000 2.434 426 Y HA 0.223 4.772 4.550 -0.001 0.000 0.312 426 Y C 0.967 176.928 175.900 0.101 0.000 1.162 426 Y CA -0.428 57.744 58.100 0.121 0.000 1.471 426 Y CB 0.208 38.690 38.460 0.036 0.000 1.179 426 Y HN 0.088 nan 8.280 nan 0.000 0.485 427 T N 3.418 117.869 114.554 -0.172 0.000 2.737 427 T HA -0.115 4.235 4.350 -0.001 0.000 0.269 427 T C -0.979 173.594 174.700 -0.211 0.000 1.040 427 T CA 2.135 64.144 62.100 -0.151 0.000 1.142 427 T CB -0.523 68.264 68.868 -0.135 0.000 0.861 427 T HN 0.405 nan 8.240 nan 0.000 0.456 428 P HA -0.080 nan 4.420 nan 0.000 0.217 428 P C 1.529 178.731 177.300 -0.164 0.000 1.148 428 P CA 0.897 63.752 63.100 -0.409 0.000 0.828 428 P CB -0.085 31.132 31.700 -0.805 0.000 0.783 429 M N -0.584 118.925 119.600 -0.151 0.000 2.229 429 M HA 0.039 4.518 4.480 -0.001 0.000 0.264 429 M C 1.863 178.170 176.300 0.011 0.000 1.063 429 M CA 1.884 57.146 55.300 -0.063 0.000 1.114 429 M CB -1.448 30.924 32.600 -0.380 0.000 1.387 429 M HN -0.135 nan 8.290 nan 0.000 0.420 430 G N -1.072 107.774 108.800 0.076 0.000 2.403 430 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.216 430 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.216 430 G C 1.415 176.476 174.900 0.268 0.000 1.154 430 G CA 0.877 46.105 45.100 0.213 0.000 0.784 430 G HN 0.379 nan 8.290 nan 0.000 0.538 431 V N 0.259 120.286 119.914 0.189 0.000 2.295 431 V HA -0.122 3.998 4.120 -0.001 0.000 0.246 431 V C 2.467 178.495 176.094 -0.110 0.000 1.049 431 V CA 1.617 63.946 62.300 0.049 0.000 1.024 431 V CB -0.548 31.260 31.823 -0.025 0.000 0.648 431 V HN 0.327 nan 8.190 nan 0.000 0.447 432 F N -0.709 119.204 119.950 -0.061 0.000 2.234 432 F HA 0.019 4.545 4.527 -0.001 0.000 0.296 432 F C 2.120 177.985 175.800 0.108 0.000 1.089 432 F CA 1.152 59.119 58.000 -0.055 0.000 1.343 432 F CB -0.390 38.599 39.000 -0.019 0.000 1.040 432 F HN 0.045 nan 8.300 nan 0.000 0.498 433 I N -0.169 120.579 120.570 0.297 0.000 2.179 433 I HA -0.311 3.858 4.170 -0.001 0.000 0.242 433 I C 2.608 178.883 176.117 0.264 0.000 1.088 433 I CA 1.955 63.422 61.300 0.277 0.000 1.357 433 I CB -0.812 37.291 38.000 0.171 0.000 1.051 433 I HN 0.230 nan 8.210 nan 0.000 0.409 434 T N -0.853 113.807 114.554 0.177 0.000 2.821 434 T HA -0.053 4.297 4.350 -0.001 0.000 0.267 434 T C 1.989 176.724 174.700 0.058 0.000 1.046 434 T CA 0.905 63.099 62.100 0.157 0.000 1.139 434 T CB -0.434 68.434 68.868 -0.000 0.000 0.871 434 T HN 0.324 nan 8.240 nan 0.000 0.454 435 A N 0.799 123.573 122.820 -0.077 0.000 1.877 435 A HA 0.018 4.338 4.320 -0.001 0.000 0.216 435 A C 2.157 179.677 177.584 -0.107 0.000 1.186 435 A CA 1.305 53.209 52.037 -0.222 0.000 0.620 435 A CB -1.459 17.224 19.000 -0.529 0.000 0.822 435 A HN 0.740 nan 8.150 nan 0.000 0.443 436 W N -0.433 120.867 121.300 0.000 0.000 2.363 436 W HA -0.051 4.608 4.660 -0.001 0.000 0.296 436 W C 2.730 179.287 176.519 0.062 0.000 1.212 436 W CA 1.027 58.397 57.345 0.041 0.000 1.260 436 W CB 0.025 29.515 29.460 0.051 0.000 1.131 436 W HN 0.420 nan 8.180 nan 0.000 0.530 437 A N 0.334 123.312 122.820 0.263 0.000 1.930 437 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 437 A C 1.928 179.547 177.584 0.057 0.000 1.175 437 A CA 1.318 53.395 52.037 0.067 0.000 0.627 437 A CB -0.565 18.394 19.000 -0.068 0.000 0.815 437 A HN 0.261 nan 8.150 nan 0.000 0.443 438 R N -2.267 118.278 120.500 0.075 0.000 2.073 438 R HA -0.101 4.238 4.340 -0.001 0.000 0.229 438 R C 2.129 178.406 176.300 -0.039 0.000 1.120 438 R CA 1.498 57.603 56.100 0.009 0.000 0.967 438 R CB -0.494 29.785 30.300 -0.035 0.000 0.862 438 R HN 0.691 nan 8.270 nan 0.000 0.436 439 Y N 1.813 122.065 120.300 -0.080 0.000 2.165 439 Y HA -0.243 4.306 4.550 -0.001 0.000 0.286 439 Y C 2.207 178.127 175.900 0.033 0.000 1.155 439 Y CA 1.902 59.967 58.100 -0.058 0.000 1.164 439 Y CB -0.299 38.168 38.460 0.011 0.000 0.978 439 Y HN -0.062 nan 8.280 nan 0.000 0.513 440 T N -0.662 114.002 114.554 0.184 0.000 2.708 440 T HA -0.191 4.159 4.350 -0.001 0.000 0.266 440 T C 1.767 176.572 174.700 0.175 0.000 1.037 440 T CA 2.157 64.340 62.100 0.139 0.000 1.146 440 T CB -0.633 68.280 68.868 0.076 0.000 0.865 440 T HN 0.395 nan 8.240 nan 0.000 0.435 441 T N 1.978 116.625 114.554 0.155 0.000 2.701 441 T HA 0.082 4.431 4.350 -0.001 0.000 0.263 441 T C 2.032 176.760 174.700 0.047 0.000 1.040 441 T CA 0.849 63.123 62.100 0.289 0.000 1.147 441 T CB -0.401 68.622 68.868 0.258 0.000 0.865 441 T HN 0.282 nan 8.240 nan 0.000 0.426 442 I N 1.846 122.287 120.570 -0.214 0.000 2.163 442 I HA -0.222 3.947 4.170 -0.001 0.000 0.243 442 I C 2.952 178.900 176.117 -0.282 0.000 1.085 442 I CA 1.716 62.760 61.300 -0.427 0.000 1.347 442 I CB -0.827 36.735 38.000 -0.729 0.000 1.044 442 I HN 0.433 nan 8.210 nan 0.000 0.408 443 T N -0.699 113.658 114.554 -0.328 0.000 2.788 443 T HA -0.096 4.253 4.350 -0.001 0.000 0.268 443 T C 1.996 176.584 174.700 -0.188 0.000 1.044 443 T CA 0.992 62.921 62.100 -0.285 0.000 1.139 443 T CB -0.519 68.063 68.868 -0.477 0.000 0.867 443 T HN 0.354 nan 8.240 nan 0.000 0.454 444 A N 1.935 124.662 122.820 -0.154 0.000 1.902 444 A HA 0.356 4.676 4.320 -0.001 0.000 0.217 444 A C 2.820 180.224 177.584 -0.301 0.000 1.181 444 A CA 1.828 53.703 52.037 -0.270 0.000 0.623 444 A CB -1.373 17.376 19.000 -0.417 0.000 0.818 444 A HN 0.740 nan 8.150 nan 0.000 0.443 445 A N -0.977 121.724 122.820 -0.198 0.000 1.898 445 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 445 A C 2.147 179.696 177.584 -0.058 0.000 1.181 445 A CA 2.022 53.994 52.037 -0.108 0.000 0.620 445 A CB -0.480 18.532 19.000 0.019 0.000 0.819 445 A HN 0.524 nan 8.150 nan 0.000 0.442 446 Q N 0.085 119.840 119.800 -0.076 0.000 2.167 446 Q HA 0.024 4.363 4.340 -0.001 0.000 0.202 446 Q C 1.856 177.790 176.000 -0.111 0.000 0.970 446 Q CA 1.897 57.656 55.803 -0.074 0.000 0.855 446 Q CB -0.614 28.065 28.738 -0.099 0.000 0.911 446 Q HN 0.540 nan 8.270 nan 0.000 0.438 447 A N -1.178 121.561 122.820 -0.135 0.000 2.121 447 A HA -0.060 4.259 4.320 -0.001 0.000 0.218 447 A C 1.456 178.966 177.584 -0.123 0.000 1.154 447 A CA 1.140 53.092 52.037 -0.141 0.000 0.679 447 A CB -0.297 18.607 19.000 -0.161 0.000 0.795 447 A HN 0.494 nan 8.150 nan 0.000 0.458 448 C N -1.606 117.625 119.300 -0.114 0.000 2.638 448 C HA 0.311 4.771 4.460 -0.001 0.000 0.282 448 C C 1.453 176.429 174.990 -0.023 0.000 1.473 448 C CA -0.879 58.078 59.018 -0.102 0.000 1.781 448 C CB -2.421 25.211 27.740 -0.179 0.000 2.780 448 C HN 0.658 nan 8.230 nan 0.000 0.531 449 Y N 3.785 124.017 120.300 -0.114 0.000 2.139 449 Y HA -0.295 4.254 4.550 -0.001 0.000 0.282 449 Y C 2.152 178.047 175.900 -0.009 0.000 1.179 449 Y CA 2.637 60.694 58.100 -0.072 0.000 1.161 449 Y CB -0.038 38.325 38.460 -0.161 0.000 0.970 449 Y HN 0.538 nan 8.280 nan 0.000 0.511 450 D N -0.823 119.564 120.400 -0.021 0.000 2.310 450 D HA -0.144 4.496 4.640 -0.001 0.000 0.212 450 D C 1.575 177.846 176.300 -0.048 0.000 0.965 450 D CA 1.263 55.227 54.000 -0.059 0.000 0.879 450 D CB -0.468 40.336 40.800 0.006 0.000 0.921 450 D HN 0.434 nan 8.370 nan 0.000 0.510 451 R N -0.933 119.539 120.500 -0.046 0.000 2.446 451 R HA 0.276 4.616 4.340 -0.001 0.000 0.254 451 R C 0.214 176.483 176.300 -0.051 0.000 0.918 451 R CA -0.716 55.370 56.100 -0.022 0.000 1.069 451 R CB 0.580 30.857 30.300 -0.039 0.000 1.194 451 R HN 0.071 nan 8.270 nan 0.000 0.534 452 I N 1.226 121.764 120.570 -0.054 0.000 2.683 452 I HA -0.072 4.097 4.170 -0.001 0.000 0.286 452 I C 0.841 176.899 176.117 -0.098 0.000 1.175 452 I CA 0.597 61.878 61.300 -0.032 0.000 1.429 452 I CB 0.540 38.588 38.000 0.079 0.000 1.371 452 I HN 0.074 nan 8.210 nan 0.000 0.569 453 I N 6.569 126.985 120.570 -0.257 0.000 3.366 453 I HA 0.163 4.333 4.170 -0.001 0.000 0.267 453 I C -0.619 175.231 176.117 -0.445 0.000 1.149 453 I CA -0.199 60.737 61.300 -0.607 0.000 1.436 453 I CB 0.160 37.609 38.000 -0.919 0.000 1.379 453 I HN 0.547 nan 8.210 nan 0.000 0.460 454 Y N 0.475 120.484 120.300 -0.484 0.000 2.581 454 Y HA 0.563 5.112 4.550 -0.001 0.000 0.337 454 Y C -1.557 174.221 175.900 -0.203 0.000 1.108 454 Y CA -1.544 56.266 58.100 -0.483 0.000 1.033 454 Y CB 1.777 39.733 38.460 -0.840 0.000 1.318 454 Y HN -0.051 nan 8.280 nan 0.000 0.459 455 C N 3.526 122.386 119.300 -0.734 0.000 2.626 455 C HA 0.581 5.040 4.460 -0.001 0.000 0.310 455 C C -1.346 173.156 174.990 -0.814 0.000 1.191 455 C CA -0.606 58.143 59.018 -0.448 0.000 1.517 455 C CB 1.447 29.232 27.740 0.074 0.000 2.102 455 C HN 0.770 nan 8.230 nan 0.000 0.479 456 D N 1.162 121.329 120.400 -0.388 0.000 2.381 456 D HA 0.355 4.994 4.640 -0.001 0.000 0.245 456 D C 0.726 177.051 176.300 0.042 0.000 1.297 456 D CA 0.311 54.187 54.000 -0.206 0.000 0.931 456 D CB 0.612 41.361 40.800 -0.085 0.000 1.334 456 D HN 0.756 nan 8.370 nan 0.000 0.535 457 T N 1.874 116.476 114.554 0.081 0.000 13.302 457 T HA -0.309 4.040 4.350 -0.001 0.000 0.419 457 T C 0.694 175.431 174.700 0.061 0.000 1.442 457 T CA 2.011 64.176 62.100 0.109 0.000 2.360 457 T CB -1.121 67.817 68.868 0.116 0.000 2.805 457 T HN 0.583 nan 8.240 nan 0.000 0.605 458 D N 1.872 122.301 120.400 0.048 0.000 2.479 458 D HA 0.410 5.049 4.640 -0.001 0.000 0.218 458 D C 0.217 176.605 176.300 0.146 0.000 1.177 458 D CA 0.555 54.539 54.000 -0.027 0.000 0.830 458 D CB 0.113 40.830 40.800 -0.139 0.000 1.014 458 D HN 0.781 nan 8.370 nan 0.000 0.503 459 S N 0.162 116.050 115.700 0.314 0.000 2.564 459 S HA 0.727 5.196 4.470 -0.001 0.000 0.274 459 S C -0.481 174.403 174.600 0.473 0.000 1.124 459 S CA -1.048 57.455 58.200 0.505 0.000 0.869 459 S CB 1.678 65.140 63.200 0.438 0.000 1.105 459 S HN 0.332 nan 8.310 nan 0.000 0.472 460 I N -0.491 120.384 120.570 0.509 0.000 2.545 460 I HA 0.615 4.784 4.170 -0.001 0.000 0.292 460 I C -0.985 175.426 176.117 0.490 0.000 1.040 460 I CA -0.890 60.613 61.300 0.338 0.000 1.068 460 I CB 1.885 39.900 38.000 0.025 0.000 1.251 460 I HN 0.734 nan 8.210 nan 0.000 0.424 461 H N 6.210 125.358 119.070 0.130 0.000 2.481 461 H HA 0.667 5.223 4.556 -0.001 0.000 0.333 461 H C -0.969 174.370 175.328 0.020 0.000 1.066 461 H CA -0.882 55.254 56.048 0.146 0.000 1.209 461 H CB 2.279 32.126 29.762 0.142 0.000 1.445 461 H HN 0.406 nan 8.280 nan 0.000 0.488 462 L N 1.929 123.237 121.223 0.142 0.000 2.354 462 L HA 0.366 4.705 4.340 -0.001 0.000 0.264 462 L C 0.612 177.453 176.870 -0.048 0.000 1.008 462 L CA -1.130 53.711 54.840 0.003 0.000 0.819 462 L CB 2.225 44.290 42.059 0.010 0.000 1.339 462 L HN 0.616 nan 8.230 nan 0.000 0.420 463 T N -1.280 113.223 114.554 -0.084 0.000 2.868 463 T HA 0.658 5.007 4.350 -0.001 0.000 0.292 463 T C 0.383 175.043 174.700 -0.067 0.000 1.028 463 T CA 0.158 62.224 62.100 -0.056 0.000 1.059 463 T CB 1.480 70.359 68.868 0.017 0.000 0.991 463 T HN 1.212 nan 8.240 nan 0.000 0.531 464 G N 0.783 109.535 108.800 -0.080 0.000 2.707 464 G HA2 0.051 4.010 3.960 -0.001 0.000 0.686 464 G HA3 0.051 4.010 3.960 -0.001 0.000 0.686 464 G C 0.307 175.131 174.900 -0.128 0.000 1.315 464 G CA 0.209 45.264 45.100 -0.076 0.000 0.832 464 G HN 1.802 nan 8.290 nan 0.000 0.573 465 T N -2.749 111.745 114.554 -0.101 0.000 3.043 465 T HA 0.479 4.828 4.350 -0.001 0.000 0.272 465 T C 0.267 174.911 174.700 -0.092 0.000 0.990 465 T CA 0.935 62.964 62.100 -0.118 0.000 0.897 465 T CB 0.490 69.290 68.868 -0.113 0.000 1.111 465 T HN 0.708 nan 8.240 nan 0.000 0.529 466 E N 1.714 121.874 120.200 -0.066 0.000 2.197 466 E HA 0.550 4.900 4.350 -0.001 0.000 0.281 466 E C -0.398 176.181 176.600 -0.035 0.000 0.995 466 E CA -0.793 55.579 56.400 -0.047 0.000 0.808 466 E CB 0.974 30.652 29.700 -0.036 0.000 1.093 466 E HN 0.404 nan 8.360 nan 0.000 0.394 467 I N 4.453 125.013 120.570 -0.017 0.000 2.662 467 I HA 0.028 4.197 4.170 -0.001 0.000 0.285 467 I C -1.865 174.215 176.117 -0.062 0.000 1.161 467 I CA -1.558 59.751 61.300 0.014 0.000 1.415 467 I CB -0.034 37.996 38.000 0.050 0.000 1.385 467 I HN 0.244 nan 8.210 nan 0.000 0.552 468 P HA -0.023 nan 4.420 nan 0.000 0.265 468 P C 0.236 177.459 177.300 -0.127 0.000 1.193 468 P CA -0.016 62.996 63.100 -0.146 0.000 0.765 468 P CB 0.545 32.110 31.700 -0.226 0.000 0.823 469 D N 1.872 122.219 120.400 -0.088 0.000 2.123 469 D HA -0.132 4.507 4.640 -0.001 0.000 0.196 469 D C 1.775 178.028 176.300 -0.078 0.000 0.992 469 D CA 1.512 55.472 54.000 -0.067 0.000 0.833 469 D CB -0.191 40.580 40.800 -0.048 0.000 0.954 469 D HN 0.251 nan 8.370 nan 0.000 0.455 470 V N 0.618 120.472 119.914 -0.100 0.000 2.688 470 V HA -0.166 3.954 4.120 -0.001 0.000 0.256 470 V C 2.106 178.124 176.094 -0.127 0.000 1.084 470 V CA 1.396 63.633 62.300 -0.104 0.000 1.103 470 V CB -1.048 30.706 31.823 -0.116 0.000 0.688 470 V HN 0.330 nan 8.190 nan 0.000 0.480 471 I N -4.438 116.026 120.570 -0.176 0.000 4.154 471 I HA 0.320 4.489 4.170 -0.001 0.000 0.334 471 I C 1.971 178.018 176.117 -0.116 0.000 1.371 471 I CA -0.094 61.083 61.300 -0.206 0.000 1.110 471 I CB -0.181 37.559 38.000 -0.433 0.000 1.085 471 I HN -0.042 nan 8.210 nan 0.000 0.398 472 K N 1.843 122.198 120.400 -0.076 0.000 2.089 472 K HA -0.185 4.134 4.320 -0.001 0.000 0.210 472 K C 1.140 177.769 176.600 0.049 0.000 1.048 472 K CA 2.286 58.567 56.287 -0.011 0.000 0.926 472 K CB -0.216 32.280 32.500 -0.007 0.000 0.714 472 K HN 0.457 nan 8.250 nan 0.000 0.448 473 D N 0.591 121.023 120.400 0.053 0.000 2.312 473 D HA -0.087 4.552 4.640 -0.001 0.000 0.211 473 D C 1.432 177.862 176.300 0.217 0.000 0.964 473 D CA 0.898 54.962 54.000 0.107 0.000 0.877 473 D CB 0.039 40.886 40.800 0.080 0.000 0.924 473 D HN 0.452 nan 8.370 nan 0.000 0.515 474 I N -2.041 118.656 120.570 0.211 0.000 3.816 474 I HA 0.245 4.415 4.170 -0.001 0.000 0.334 474 I C -0.431 175.983 176.117 0.495 0.000 1.551 474 I CA -0.399 61.109 61.300 0.348 0.000 1.153 474 I CB 0.555 38.641 38.000 0.144 0.000 1.197 474 I HN -0.394 nan 8.210 nan 0.000 0.439 475 V N 2.295 122.433 119.914 0.373 0.000 2.417 475 V HA 0.538 4.657 4.120 -0.001 0.000 0.291 475 V C -0.704 175.549 176.094 0.266 0.000 1.024 475 V CA -0.107 62.405 62.300 0.354 0.000 0.861 475 V CB 1.610 33.589 31.823 0.261 0.000 0.985 475 V HN 0.417 nan 8.190 nan 0.000 0.436 476 D N 5.180 125.733 120.400 0.254 0.000 2.717 476 D HA 0.338 4.978 4.640 -0.001 0.000 0.223 476 D C -2.565 173.803 176.300 0.113 0.000 1.240 476 D CA -1.250 52.801 54.000 0.085 0.000 0.801 476 D CB 3.337 44.045 40.800 -0.153 0.000 1.556 476 D HN 0.142 nan 8.370 nan 0.000 0.462 477 P HA 0.121 nan 4.420 nan 0.000 0.222 477 P C 0.533 177.853 177.300 0.034 0.000 1.153 477 P CA 1.118 64.251 63.100 0.055 0.000 0.798 477 P CB 0.585 32.300 31.700 0.026 0.000 0.796 478 K N -2.083 118.321 120.400 0.005 0.000 2.550 478 K HA 0.143 4.462 4.320 -0.001 0.000 0.205 478 K C 0.305 176.901 176.600 -0.006 0.000 1.429 478 K CA -0.178 56.107 56.287 -0.003 0.000 0.997 478 K CB 0.475 32.964 32.500 -0.019 0.000 1.328 478 K HN -0.023 nan 8.250 nan 0.000 0.546 479 K N 2.048 122.421 120.400 -0.044 0.000 2.550 479 K HA -0.065 4.255 4.320 -0.001 0.000 0.280 479 K C -0.087 176.586 176.600 0.122 0.000 0.987 479 K CA -0.145 56.127 56.287 -0.025 0.000 1.048 479 K CB 0.291 32.616 32.500 -0.292 0.000 0.879 479 K HN -0.072 nan 8.250 nan 0.000 0.491 480 L N 2.416 123.691 121.223 0.086 0.000 2.513 480 L HA 0.069 4.408 4.340 -0.001 0.000 0.272 480 L C 1.178 178.090 176.870 0.070 0.000 1.187 480 L CA 1.761 56.622 54.840 0.034 0.000 0.895 480 L CB -0.009 42.000 42.059 -0.082 0.000 1.147 480 L HN 0.937 nan 8.230 nan 0.000 0.483 481 G N 2.491 111.270 108.800 -0.034 0.000 2.205 481 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.261 481 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.261 481 G C 0.231 174.986 174.900 -0.241 0.000 0.980 481 G CA 0.412 45.418 45.100 -0.157 0.000 0.632 481 G HN 0.604 nan 8.290 nan 0.000 0.533 482 Y N -0.902 119.330 120.300 -0.114 0.000 2.326 482 Y HA 0.561 5.110 4.550 -0.001 0.000 0.324 482 Y C 0.640 176.501 175.900 -0.065 0.000 1.291 482 Y CA -0.633 57.450 58.100 -0.029 0.000 1.348 482 Y CB 0.570 39.059 38.460 0.048 0.000 1.294 482 Y HN 0.163 nan 8.280 nan 0.000 0.525 483 W N 1.196 122.626 121.300 0.218 0.000 2.351 483 W HA 0.629 5.288 4.660 -0.001 0.000 0.311 483 W C -0.567 176.120 176.519 0.279 0.000 1.168 483 W CA -0.512 56.958 57.345 0.208 0.000 1.200 483 W CB 0.947 30.498 29.460 0.153 0.000 1.221 483 W HN 0.460 nan 8.180 nan 0.000 0.519 484 A N 2.583 125.685 122.820 0.470 0.000 2.317 484 A HA 0.306 4.625 4.320 -0.001 0.000 0.327 484 A C -1.011 176.787 177.584 0.357 0.000 1.178 484 A CA -0.751 51.493 52.037 0.346 0.000 0.817 484 A CB 0.314 19.428 19.000 0.189 0.000 1.189 484 A HN 0.780 nan 8.150 nan 0.000 0.489 485 H N 1.920 121.048 119.070 0.096 0.000 3.086 485 H HA 0.088 4.643 4.556 -0.001 0.000 0.265 485 H C 0.840 176.052 175.328 -0.192 0.000 1.092 485 H CA 0.358 56.221 56.048 -0.309 0.000 1.487 485 H CB 0.525 30.131 29.762 -0.260 0.000 1.514 485 H HN 0.949 nan 8.280 nan 0.000 0.497 486 E N 3.468 123.626 120.200 -0.070 0.000 2.086 486 E HA -0.046 4.303 4.350 -0.001 0.000 0.190 486 E C -0.247 176.253 176.600 -0.167 0.000 0.975 486 E CA 0.656 57.008 56.400 -0.080 0.000 0.813 486 E CB 0.405 30.114 29.700 0.016 0.000 0.768 486 E HN 0.651 nan 8.360 nan 0.000 0.457 487 S N -1.507 114.095 115.700 -0.164 0.000 2.611 487 S HA 0.443 4.912 4.470 -0.001 0.000 0.268 487 S C -0.890 173.693 174.600 -0.027 0.000 1.156 487 S CA -1.001 57.123 58.200 -0.127 0.000 0.817 487 S CB 2.023 65.217 63.200 -0.009 0.000 1.122 487 S HN -0.044 nan 8.310 nan 0.000 0.466 488 T N 2.318 116.891 114.554 0.032 0.000 2.879 488 T HA 0.670 5.019 4.350 -0.001 0.000 0.290 488 T C -1.102 173.721 174.700 0.204 0.000 0.993 488 T CA -0.543 61.590 62.100 0.056 0.000 0.975 488 T CB 0.529 69.436 68.868 0.065 0.000 0.981 488 T HN 0.692 nan 8.240 nan 0.000 0.439 489 F N 0.663 120.691 119.950 0.131 0.000 2.538 489 F HA 0.709 5.235 4.527 -0.001 0.000 0.325 489 F C 1.012 176.791 175.800 -0.035 0.000 1.066 489 F CA -1.536 56.452 58.000 -0.021 0.000 0.946 489 F CB 1.550 40.531 39.000 -0.031 0.000 1.199 489 F HN 0.470 nan 8.300 nan 0.000 0.473 490 K N 0.791 121.124 120.400 -0.112 0.000 2.262 490 K HA 0.185 4.504 4.320 -0.001 0.000 0.200 490 K C -0.275 176.390 176.600 0.108 0.000 1.049 490 K CA 0.496 56.696 56.287 -0.145 0.000 0.979 490 K CB 0.318 32.490 32.500 -0.546 0.000 0.773 490 K HN 0.924 nan 8.250 nan 0.000 0.474 491 R N -1.648 118.992 120.500 0.233 0.000 2.709 491 R HA 0.613 4.953 4.340 -0.001 0.000 0.270 491 R C -1.883 174.567 176.300 0.249 0.000 1.038 491 R CA -0.908 55.341 56.100 0.247 0.000 0.872 491 R CB 1.145 31.442 30.300 -0.004 0.000 1.259 491 R HN -0.015 nan 8.270 nan 0.000 0.473 492 A N 1.153 124.110 122.820 0.229 0.000 2.557 492 A HA 0.806 5.125 4.320 -0.001 0.000 0.292 492 A C -1.681 175.919 177.584 0.025 0.000 1.139 492 A CA -0.859 51.137 52.037 -0.068 0.000 0.665 492 A CB 2.236 20.801 19.000 -0.724 0.000 1.285 492 A HN 0.769 nan 8.150 nan 0.000 0.433 493 K N 0.516 120.757 120.400 -0.266 0.000 2.616 493 K HA 0.534 4.853 4.320 -0.001 0.000 0.255 493 K C -2.381 174.134 176.600 -0.142 0.000 0.995 493 K CA -0.332 55.911 56.287 -0.074 0.000 0.860 493 K CB 1.075 33.515 32.500 -0.100 0.000 1.264 493 K HN 0.610 nan 8.250 nan 0.000 0.451 494 Y N 4.612 124.908 120.300 -0.007 0.000 2.331 494 Y HA 0.297 4.847 4.550 -0.001 0.000 0.338 494 Y C 0.880 176.778 175.900 -0.003 0.000 0.976 494 Y CA -0.703 57.383 58.100 -0.024 0.000 1.137 494 Y CB 1.453 39.797 38.460 -0.193 0.000 1.172 494 Y HN 0.474 nan 8.280 nan 0.000 0.478 495 L N 2.020 123.311 121.223 0.114 0.000 2.200 495 L HA 0.333 4.672 4.340 -0.001 0.000 0.200 495 L C 0.798 177.671 176.870 0.006 0.000 1.072 495 L CA 0.737 55.568 54.840 -0.016 0.000 0.787 495 L CB 0.212 42.142 42.059 -0.214 0.000 0.957 495 L HN 0.555 nan 8.230 nan 0.000 0.459 496 R N -1.625 118.897 120.500 0.035 0.000 2.902 496 R HA 0.269 4.609 4.340 -0.001 0.000 0.264 496 R C -1.064 175.294 176.300 0.096 0.000 1.059 496 R CA -0.843 55.286 56.100 0.048 0.000 0.935 496 R CB 1.023 31.343 30.300 0.033 0.000 1.325 496 R HN -0.061 nan 8.270 nan 0.000 0.438 497 Q N 1.903 121.790 119.800 0.145 0.000 2.286 497 Q HA -0.004 4.335 4.340 -0.001 0.000 0.290 497 Q C -0.495 175.655 176.000 0.250 0.000 1.049 497 Q CA 0.965 56.930 55.803 0.270 0.000 0.923 497 Q CB 0.303 29.171 28.738 0.216 0.000 1.183 497 Q HN 0.393 nan 8.270 nan 0.000 0.383 498 K N 0.093 120.715 120.400 0.369 0.000 3.020 498 K HA -0.196 4.123 4.320 -0.001 0.000 0.266 498 K C -0.811 175.872 176.600 0.139 0.000 1.067 498 K CA 0.879 57.348 56.287 0.303 0.000 0.780 498 K CB -1.811 30.833 32.500 0.239 0.000 1.220 498 K HN 0.565 nan 8.250 nan 0.000 0.483 499 T N 0.590 115.224 114.554 0.133 0.000 3.089 499 T HA 0.489 4.838 4.350 -0.001 0.000 0.340 499 T C -0.983 173.800 174.700 0.137 0.000 1.008 499 T CA -0.790 61.361 62.100 0.085 0.000 1.096 499 T CB 0.305 69.228 68.868 0.092 0.000 1.024 499 T HN 0.325 nan 8.240 nan 0.000 0.477 500 Y N 1.132 121.340 120.300 -0.154 0.000 2.713 500 Y HA 0.813 5.362 4.550 -0.001 0.000 0.335 500 Y C -1.782 173.618 175.900 -0.834 0.000 1.222 500 Y CA -1.962 55.846 58.100 -0.485 0.000 1.061 500 Y CB 1.019 38.854 38.460 -1.042 0.000 1.314 500 Y HN 0.524 nan 8.280 nan 0.000 0.453 501 I N -0.290 119.756 120.570 -0.873 0.000 2.769 501 I HA 0.827 4.996 4.170 -0.001 0.000 0.298 501 I C -1.649 174.000 176.117 -0.780 0.000 1.128 501 I CA -1.121 59.540 61.300 -1.065 0.000 1.031 501 I CB 2.678 39.798 38.000 -1.466 0.000 1.235 501 I HN 0.840 nan 8.210 nan 0.000 0.423 502 Q N 2.629 122.027 119.800 -0.670 0.000 2.462 502 Q HA 0.448 4.787 4.340 -0.001 0.000 0.285 502 Q C -1.877 174.003 176.000 -0.200 0.000 1.035 502 Q CA -0.929 54.639 55.803 -0.392 0.000 0.799 502 Q CB 2.885 31.371 28.738 -0.420 0.000 1.452 502 Q HN 0.529 nan 8.270 nan 0.000 0.404 503 D N 1.811 122.210 120.400 -0.002 0.000 2.472 503 D HA 0.306 4.945 4.640 -0.001 0.000 0.234 503 D C -0.549 175.699 176.300 -0.087 0.000 1.088 503 D CA -0.231 53.773 54.000 0.006 0.000 0.882 503 D CB 0.838 41.627 40.800 -0.018 0.000 1.037 503 D HN 0.332 nan 8.370 nan 0.000 0.520 504 I N 2.273 122.807 120.570 -0.060 0.000 2.441 504 I HA 0.082 4.252 4.170 -0.001 0.000 0.287 504 I C 0.498 176.559 176.117 -0.094 0.000 1.049 504 I CA -0.473 60.808 61.300 -0.033 0.000 1.381 504 I CB -0.131 37.880 38.000 0.017 0.000 1.409 504 I HN 0.178 nan 8.210 nan 0.000 0.523 505 Y N 6.029 126.292 120.300 -0.061 0.000 2.465 505 Y HA 0.165 4.714 4.550 -0.001 0.000 0.331 505 Y C 0.587 176.484 175.900 -0.005 0.000 1.102 505 Y CA 0.172 58.193 58.100 -0.131 0.000 1.358 505 Y CB 0.484 38.797 38.460 -0.244 0.000 1.213 505 Y HN 0.365 nan 8.280 nan 0.000 0.525 506 M N 4.446 124.180 119.600 0.224 0.000 2.530 506 M HA 0.419 4.898 4.480 -0.001 0.000 0.307 506 M C -0.838 175.578 176.300 0.195 0.000 1.161 506 M CA -1.059 54.338 55.300 0.163 0.000 0.903 506 M CB 2.373 35.036 32.600 0.106 0.000 1.711 506 M HN 0.586 nan 8.290 nan 0.000 0.451 507 K N 0.352 120.823 120.400 0.119 0.000 2.426 507 K HA 0.683 5.003 4.320 -0.001 0.000 0.251 507 K C -1.020 175.607 176.600 0.045 0.000 0.941 507 K CA -0.804 55.535 56.287 0.087 0.000 0.808 507 K CB 2.405 34.950 32.500 0.075 0.000 1.265 507 K HN 0.557 nan 8.250 nan 0.000 0.432 508 E N 1.506 121.723 120.200 0.028 0.000 2.289 508 E HA 0.298 4.647 4.350 -0.001 0.000 0.278 508 E C -1.001 175.602 176.600 0.006 0.000 1.032 508 E CA -0.809 55.600 56.400 0.014 0.000 0.854 508 E CB 1.723 31.427 29.700 0.007 0.000 1.046 508 E HN 0.286 nan 8.360 nan 0.000 0.409 509 V N 3.611 123.527 119.914 0.003 0.000 2.711 509 V HA 0.065 4.184 4.120 -0.001 0.000 0.304 509 V C -0.653 175.438 176.094 -0.004 0.000 1.097 509 V CA -0.886 61.412 62.300 -0.002 0.000 0.906 509 V CB 1.898 33.719 31.823 -0.004 0.000 1.015 509 V HN 0.784 nan 8.190 nan 0.000 0.427 510 D N 3.695 124.091 120.400 -0.006 0.000 2.751 510 D HA -0.190 4.449 4.640 -0.001 0.000 0.233 510 D C 1.288 177.584 176.300 -0.006 0.000 1.149 510 D CA 1.877 55.873 54.000 -0.007 0.000 0.682 510 D CB -1.045 39.749 40.800 -0.009 0.000 1.068 510 D HN 1.628 nan 8.370 nan 0.000 0.429 511 G N -0.600 108.198 108.800 -0.004 0.000 2.143 511 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.248 511 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.248 511 G C 0.162 175.061 174.900 -0.001 0.000 0.991 511 G CA 0.846 45.944 45.100 -0.003 0.000 0.689 511 G HN 0.520 nan 8.290 nan 0.000 0.522 512 K N -0.551 119.849 120.400 0.000 0.000 2.498 512 K HA 0.560 4.879 4.320 -0.001 0.000 0.254 512 K C 0.088 176.692 176.600 0.007 0.000 0.933 512 K CA -1.049 55.239 56.287 0.002 0.000 0.806 512 K CB 1.999 34.498 32.500 -0.001 0.000 1.301 512 K HN 0.084 nan 8.250 nan 0.000 0.432 513 L N 2.560 123.790 121.223 0.012 0.000 2.410 513 L HA 0.318 4.658 4.340 -0.001 0.000 0.273 513 L C -0.271 176.609 176.870 0.017 0.000 1.152 513 L CA -0.362 54.490 54.840 0.021 0.000 0.855 513 L CB 0.535 42.611 42.059 0.027 0.000 1.129 513 L HN 0.276 nan 8.230 nan 0.000 0.463 514 V N 1.588 121.514 119.914 0.020 0.000 3.049 514 V HA 0.196 4.316 4.120 -0.001 0.000 0.309 514 V C -0.581 175.521 176.094 0.015 0.000 1.148 514 V CA -1.051 61.255 62.300 0.010 0.000 0.990 514 V CB 2.337 34.160 31.823 -0.001 0.000 1.039 514 V HN 0.627 nan 8.190 nan 0.000 0.430 515 E N 1.906 122.104 120.200 -0.004 0.000 2.652 515 E HA 0.355 4.705 4.350 -0.001 0.000 0.255 515 E C 0.520 177.112 176.600 -0.013 0.000 0.952 515 E CA 1.030 57.423 56.400 -0.012 0.000 0.947 515 E CB 0.253 29.914 29.700 -0.064 0.000 0.912 515 E HN 0.875 nan 8.360 nan 0.000 0.489 516 G N 1.261 110.086 108.800 0.040 0.000 2.990 516 G HA2 0.673 4.632 3.960 -0.001 0.000 0.208 516 G HA3 0.673 4.632 3.960 -0.001 0.000 0.208 516 G C -0.662 174.234 174.900 -0.007 0.000 1.334 516 G CA -0.131 44.998 45.100 0.048 0.000 1.024 516 G HN 0.581 nan 8.290 nan 0.000 0.574 517 S N -1.565 114.109 115.700 -0.044 0.000 2.651 517 S HA 0.588 5.057 4.470 -0.001 0.000 0.279 517 S C -2.462 171.845 174.600 -0.488 0.000 1.148 517 S CA -1.014 57.041 58.200 -0.242 0.000 0.837 517 S CB 1.978 65.094 63.200 -0.140 0.000 1.138 517 S HN 0.161 nan 8.310 nan 0.000 0.478 518 P HA -0.124 nan 4.420 nan 0.000 0.216 518 P C 0.768 177.993 177.300 -0.125 0.000 1.150 518 P CA 1.626 64.251 63.100 -0.791 0.000 0.843 518 P CB -0.150 31.212 31.700 -0.563 0.000 0.787 519 D N -1.824 118.523 120.400 -0.088 0.000 2.340 519 D HA -0.029 4.611 4.640 -0.001 0.000 0.220 519 D C -0.048 176.266 176.300 0.023 0.000 1.039 519 D CA 0.532 54.528 54.000 -0.007 0.000 0.866 519 D CB -0.260 40.523 40.800 -0.029 0.000 0.913 519 D HN 0.153 nan 8.370 nan 0.000 0.523 520 D N -0.150 120.288 120.400 0.064 0.000 2.351 520 D HA 0.196 4.835 4.640 -0.001 0.000 0.235 520 D C -1.537 174.859 176.300 0.160 0.000 1.331 520 D CA -0.676 53.358 54.000 0.057 0.000 0.959 520 D CB -0.034 40.774 40.800 0.014 0.000 1.432 520 D HN 0.193 nan 8.370 nan 0.000 0.544 521 Y N -0.413 119.885 120.300 -0.002 0.000 2.624 521 Y HA 0.558 5.108 4.550 -0.001 0.000 0.334 521 Y C 0.121 176.056 175.900 0.058 0.000 1.155 521 Y CA -0.398 57.734 58.100 0.054 0.000 1.046 521 Y CB 1.219 39.773 38.460 0.156 0.000 1.316 521 Y HN -0.026 nan 8.280 nan 0.000 0.457 522 T N -3.312 111.262 114.554 0.033 0.000 2.969 522 T HA 0.370 4.720 4.350 -0.001 0.000 0.258 522 T C -0.355 174.389 174.700 0.073 0.000 0.962 522 T CA 0.314 62.368 62.100 -0.077 0.000 0.903 522 T CB 0.349 69.200 68.868 -0.029 0.000 1.177 522 T HN 0.647 nan 8.240 nan 0.000 0.511 523 D N 0.293 120.846 120.400 0.256 0.000 2.579 523 D HA 0.503 5.142 4.640 -0.001 0.000 0.257 523 D C -1.283 175.171 176.300 0.256 0.000 1.176 523 D CA -0.588 53.544 54.000 0.221 0.000 0.914 523 D CB 2.527 43.398 40.800 0.119 0.000 1.431 523 D HN 0.028 nan 8.370 nan 0.000 0.454 524 I N 1.597 122.244 120.570 0.129 0.000 2.439 524 I HA 0.183 4.352 4.170 -0.001 0.000 0.283 524 I C 0.054 176.198 176.117 0.045 0.000 1.023 524 I CA -0.547 60.767 61.300 0.025 0.000 1.100 524 I CB 1.518 39.499 38.000 -0.033 0.000 1.238 524 I HN 0.158 nan 8.210 nan 0.000 0.445 525 K N 6.858 127.279 120.400 0.035 0.000 2.253 525 K HA 0.297 4.617 4.320 -0.001 0.000 0.277 525 K C -0.926 175.718 176.600 0.073 0.000 1.053 525 K CA -0.431 55.892 56.287 0.059 0.000 0.892 525 K CB 0.937 33.458 32.500 0.035 0.000 1.102 525 K HN 0.317 nan 8.250 nan 0.000 0.469 526 F N 3.370 123.299 119.950 -0.035 0.000 2.467 526 F HA 0.159 4.685 4.527 -0.001 0.000 0.362 526 F C -0.168 175.581 175.800 -0.085 0.000 1.090 526 F CA 0.494 58.468 58.000 -0.043 0.000 1.202 526 F CB 1.096 40.078 39.000 -0.029 0.000 1.113 526 F HN 0.419 nan 8.300 nan 0.000 0.541 527 S N 5.306 120.583 115.700 -0.704 0.000 2.532 527 S HA 0.750 5.220 4.470 -0.001 0.000 0.299 527 S C -1.516 172.573 174.600 -0.852 0.000 1.105 527 S CA -0.629 57.231 58.200 -0.567 0.000 1.018 527 S CB 1.043 64.051 63.200 -0.321 0.000 1.021 527 S HN 0.455 nan 8.310 nan 0.000 0.483 528 V N 5.905 125.428 119.914 -0.653 0.000 2.448 528 V HA 0.630 4.749 4.120 -0.001 0.000 0.295 528 V C -0.740 175.020 176.094 -0.557 0.000 1.025 528 V CA -0.852 61.028 62.300 -0.700 0.000 0.859 528 V CB 1.806 33.333 31.823 -0.492 0.000 0.988 528 V HN 0.699 nan 8.190 nan 0.000 0.431 529 K N 3.113 123.071 120.400 -0.736 0.000 2.463 529 K HA 0.686 5.005 4.320 -0.001 0.000 0.255 529 K C -1.192 175.164 176.600 -0.407 0.000 0.942 529 K CA -0.247 55.669 56.287 -0.618 0.000 0.814 529 K CB 1.863 33.756 32.500 -1.012 0.000 1.122 529 K HN 0.762 nan 8.250 nan 0.000 0.425 530 C N 1.938 121.142 119.300 -0.160 0.000 2.832 530 C HA 0.569 5.028 4.460 -0.001 0.000 0.383 530 C C -0.389 174.646 174.990 0.074 0.000 1.046 530 C CA -0.669 58.360 59.018 0.019 0.000 1.242 530 C CB 0.532 28.364 27.740 0.153 0.000 1.693 530 C HN 0.930 nan 8.230 nan 0.000 0.497 531 A N 3.895 126.785 122.820 0.117 0.000 2.522 531 A HA 0.488 4.807 4.320 -0.001 0.000 0.256 531 A C 1.550 179.252 177.584 0.197 0.000 1.086 531 A CA 1.372 53.487 52.037 0.131 0.000 0.763 531 A CB -0.489 18.594 19.000 0.138 0.000 1.024 531 A HN 2.756 nan 8.150 nan 0.000 0.502 532 G N 1.728 110.591 108.800 0.106 0.000 2.284 532 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.230 532 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.230 532 G C 0.531 175.236 174.900 -0.326 0.000 1.021 532 G CA 0.309 45.455 45.100 0.076 0.000 0.619 532 G HN 0.990 nan 8.290 nan 0.000 0.510 533 M N 3.178 122.527 119.600 -0.419 0.000 2.238 533 M HA 0.450 4.930 4.480 -0.001 0.000 0.350 533 M C 1.321 177.406 176.300 -0.358 0.000 1.321 533 M CA 0.846 55.710 55.300 -0.728 0.000 1.097 533 M CB 0.546 32.989 32.600 -0.262 0.000 1.713 533 M HN 0.559 nan 8.290 nan 0.000 0.455 534 T N 0.363 114.714 114.554 -0.339 0.000 2.902 534 T HA 0.210 4.559 4.350 -0.001 0.000 0.280 534 T C 0.807 175.449 174.700 -0.096 0.000 0.992 534 T CA -0.919 61.082 62.100 -0.165 0.000 1.015 534 T CB 0.961 69.751 68.868 -0.129 0.000 1.044 534 T HN 0.679 nan 8.240 nan 0.000 0.520 535 D N 0.382 120.747 120.400 -0.057 0.000 2.126 535 D HA -0.178 4.461 4.640 -0.001 0.000 0.190 535 D C 1.863 178.155 176.300 -0.013 0.000 1.001 535 D CA 1.626 55.607 54.000 -0.031 0.000 0.841 535 D CB -0.084 40.704 40.800 -0.020 0.000 0.949 535 D HN 0.732 nan 8.370 nan 0.000 0.446 536 K N 0.640 121.035 120.400 -0.009 0.000 2.063 536 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 536 K C 2.387 179.008 176.600 0.035 0.000 1.048 536 K CA 0.941 57.235 56.287 0.012 0.000 0.928 536 K CB -0.157 32.350 32.500 0.012 0.000 0.713 536 K HN 0.124 nan 8.250 nan 0.000 0.442 537 I N 1.062 121.648 120.570 0.028 0.000 2.226 537 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 537 I C 2.155 178.360 176.117 0.147 0.000 1.100 537 I CA 1.331 62.690 61.300 0.098 0.000 1.374 537 I CB -0.249 37.786 38.000 0.057 0.000 1.057 537 I HN 0.176 nan 8.210 nan 0.000 0.413 538 K N 1.098 121.536 120.400 0.064 0.000 2.211 538 K HA -0.196 4.124 4.320 -0.001 0.000 0.204 538 K C 1.894 178.542 176.600 0.081 0.000 1.047 538 K CA 1.259 57.575 56.287 0.048 0.000 0.935 538 K CB -0.159 32.331 32.500 -0.017 0.000 0.728 538 K HN 0.333 nan 8.250 nan 0.000 0.452 539 K N 0.757 121.201 120.400 0.073 0.000 2.442 539 K HA -0.115 4.204 4.320 -0.001 0.000 0.198 539 K C 1.192 177.835 176.600 0.071 0.000 1.042 539 K CA 0.850 57.175 56.287 0.062 0.000 0.958 539 K CB 0.125 32.651 32.500 0.042 0.000 0.766 539 K HN 0.243 nan 8.250 nan 0.000 0.474 540 E N 0.376 120.656 120.200 0.133 0.000 2.481 540 E HA 0.046 4.395 4.350 -0.001 0.000 0.198 540 E C -0.431 176.303 176.600 0.224 0.000 1.027 540 E CA -0.161 56.345 56.400 0.177 0.000 0.900 540 E CB 0.833 30.669 29.700 0.227 0.000 0.993 540 E HN -0.057 nan 8.360 nan 0.000 0.482 541 V N 1.625 121.617 119.914 0.130 0.000 2.732 541 V HA 0.222 4.342 4.120 -0.001 0.000 0.297 541 V C 0.490 176.556 176.094 -0.046 0.000 1.060 541 V CA -0.009 62.282 62.300 -0.016 0.000 1.038 541 V CB 1.420 33.165 31.823 -0.130 0.000 1.003 541 V HN 0.233 nan 8.190 nan 0.000 0.481 542 T N -0.001 114.530 114.554 -0.037 0.000 2.787 542 T HA 0.465 4.815 4.350 -0.001 0.000 0.297 542 T C 0.324 175.076 174.700 0.086 0.000 1.221 542 T CA -0.485 61.548 62.100 -0.113 0.000 1.006 542 T CB 0.969 69.789 68.868 -0.081 0.000 1.328 542 T HN 0.093 nan 8.240 nan 0.000 0.509 543 F N 0.775 120.730 119.950 0.008 0.000 2.216 543 F HA 0.117 4.643 4.527 -0.001 0.000 0.300 543 F C 2.395 178.252 175.800 0.096 0.000 1.085 543 F CA 1.314 59.374 58.000 0.099 0.000 1.326 543 F CB -0.176 38.869 39.000 0.075 0.000 1.027 543 F HN 0.676 nan 8.300 nan 0.000 0.497 544 E N -0.327 120.008 120.200 0.224 0.000 2.476 544 E HA -0.044 4.306 4.350 -0.001 0.000 0.191 544 E C 0.877 177.556 176.600 0.132 0.000 1.064 544 E CA 0.325 56.819 56.400 0.156 0.000 0.866 544 E CB -0.118 29.651 29.700 0.115 0.000 0.952 544 E HN 0.473 nan 8.360 nan 0.000 0.492 545 N N -0.520 118.266 118.700 0.143 0.000 2.082 545 N HA -0.070 4.669 4.740 -0.001 0.000 0.228 545 N C -0.251 175.344 175.510 0.142 0.000 1.341 545 N CA -0.383 52.772 53.050 0.173 0.000 0.873 545 N CB -0.304 38.331 38.487 0.247 0.000 1.137 545 N HN -0.056 nan 8.380 nan 0.000 0.505 546 F N 4.275 124.155 119.950 -0.117 0.000 2.468 546 F HA 0.344 4.870 4.527 -0.001 0.000 0.356 546 F C 0.184 175.904 175.800 -0.134 0.000 1.167 546 F CA -0.400 57.448 58.000 -0.253 0.000 1.135 546 F CB -0.008 38.802 39.000 -0.317 0.000 1.197 546 F HN 0.097 nan 8.300 nan 0.000 0.569 547 K N 3.118 123.241 120.400 -0.463 0.000 2.615 547 K HA 0.461 4.781 4.320 -0.001 0.000 0.291 547 K C -1.715 174.719 176.600 -0.277 0.000 1.017 547 K CA -1.157 54.912 56.287 -0.363 0.000 0.882 547 K CB 0.874 33.299 32.500 -0.124 0.000 1.522 547 K HN 0.023 nan 8.250 nan 0.000 0.412 548 V N 1.302 121.087 119.914 -0.215 0.000 2.557 548 V HA 0.258 4.378 4.120 -0.001 0.000 0.301 548 V C 1.347 177.397 176.094 -0.073 0.000 1.026 548 V CA 1.842 64.056 62.300 -0.143 0.000 1.137 548 V CB -0.167 31.592 31.823 -0.106 0.000 0.917 548 V HN 1.148 nan 8.190 nan 0.000 0.484 549 G N 4.615 113.382 108.800 -0.056 0.000 2.391 549 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.204 549 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.204 549 G C 0.135 175.035 174.900 0.000 0.000 1.012 549 G CA -0.104 44.975 45.100 -0.034 0.000 0.651 549 G HN 0.757 nan 8.290 nan 0.000 0.494 550 F N 2.891 122.775 119.950 -0.110 0.000 2.568 550 F HA 0.394 4.920 4.527 -0.001 0.000 0.394 550 F C 0.566 176.334 175.800 -0.053 0.000 1.032 550 F CA 1.438 59.404 58.000 -0.055 0.000 1.242 550 F CB 0.690 39.669 39.000 -0.034 0.000 0.966 550 F HN 0.381 nan 8.300 nan 0.000 0.560 551 S N 6.041 121.408 115.700 -0.555 0.000 2.537 551 S HA 0.808 5.277 4.470 -0.001 0.000 0.270 551 S C -1.465 172.902 174.600 -0.388 0.000 1.142 551 S CA -0.881 57.108 58.200 -0.350 0.000 0.870 551 S CB 1.107 64.194 63.200 -0.188 0.000 1.112 551 S HN 0.685 nan 8.310 nan 0.000 0.466 552 R N 2.239 122.648 120.500 -0.152 0.000 2.629 552 R HA 0.315 4.654 4.340 -0.001 0.000 0.266 552 R C -1.386 174.933 176.300 0.033 0.000 1.051 552 R CA -0.696 55.357 56.100 -0.079 0.000 0.895 552 R CB 1.418 31.683 30.300 -0.058 0.000 1.246 552 R HN 0.683 nan 8.270 nan 0.000 0.459 553 K N 2.558 122.969 120.400 0.019 0.000 2.765 553 K HA 0.364 4.683 4.320 -0.001 0.000 0.246 553 K C 0.502 177.132 176.600 0.049 0.000 1.254 553 K CA 0.101 56.414 56.287 0.044 0.000 1.219 553 K CB 0.317 32.832 32.500 0.025 0.000 1.747 553 K HN 0.381 nan 8.250 nan 0.000 0.372 554 M N 0.218 119.857 119.600 0.065 0.000 2.414 554 M HA 0.112 4.591 4.480 -0.001 0.000 0.357 554 M C 0.111 176.434 176.300 0.038 0.000 1.059 554 M CA -0.088 55.241 55.300 0.048 0.000 0.959 554 M CB 0.712 33.337 32.600 0.042 0.000 1.522 554 M HN -0.002 nan 8.290 nan 0.000 0.551 555 K N 2.796 123.230 120.400 0.057 0.000 2.300 555 K HA 0.376 4.695 4.320 -0.001 0.000 0.264 555 K C -2.678 173.956 176.600 0.057 0.000 1.083 555 K CA -1.684 54.624 56.287 0.035 0.000 0.958 555 K CB 0.964 33.492 32.500 0.047 0.000 1.318 555 K HN -0.125 nan 8.250 nan 0.000 0.448 556 P HA 0.024 nan 4.420 nan 0.000 0.269 556 P C -1.294 176.048 177.300 0.070 0.000 1.209 556 P CA 0.048 63.186 63.100 0.063 0.000 0.776 556 P CB 0.613 32.347 31.700 0.058 0.000 0.876 557 K N 2.878 123.329 120.400 0.086 0.000 2.525 557 K HA 0.352 4.671 4.320 -0.001 0.000 0.254 557 K C -2.784 173.884 176.600 0.114 0.000 0.934 557 K CA -2.123 54.221 56.287 0.095 0.000 0.802 557 K CB 1.768 34.323 32.500 0.093 0.000 1.295 557 K HN 0.171 nan 8.250 nan 0.000 0.433 558 P HA -0.038 nan 4.420 nan 0.000 0.257 558 P C -0.950 176.427 177.300 0.129 0.000 1.189 558 P CA -0.003 63.191 63.100 0.157 0.000 0.780 558 P CB 0.304 32.107 31.700 0.172 0.000 0.772 559 V N 5.522 125.505 119.914 0.114 0.000 2.284 559 V HA 0.138 4.257 4.120 -0.001 0.000 0.274 559 V C 0.443 176.576 176.094 0.064 0.000 1.023 559 V CA -0.521 61.832 62.300 0.088 0.000 0.808 559 V CB 0.700 32.568 31.823 0.075 0.000 1.035 559 V HN 0.449 nan 8.190 nan 0.000 0.445 560 Q N 3.217 123.060 119.800 0.071 0.000 2.244 560 Q HA 0.322 4.662 4.340 -0.001 0.000 0.278 560 Q C 0.012 176.007 176.000 -0.009 0.000 1.093 560 Q CA 0.052 55.871 55.803 0.025 0.000 0.916 560 Q CB 1.248 30.039 28.738 0.088 0.000 1.159 560 Q HN 0.771 nan 8.270 nan 0.000 0.384 561 V N 0.205 120.083 119.914 -0.061 0.000 3.166 561 V HA 0.651 4.771 4.120 -0.001 0.000 0.317 561 V C -2.674 173.361 176.094 -0.098 0.000 1.136 561 V CA -3.342 58.925 62.300 -0.056 0.000 1.035 561 V CB 1.380 33.181 31.823 -0.036 0.000 1.110 561 V HN 0.503 nan 8.190 nan 0.000 0.450 562 P HA 0.366 nan 4.420 nan 0.000 0.262 562 P C 0.787 178.016 177.300 -0.119 0.000 1.199 562 P CA 1.915 64.968 63.100 -0.079 0.000 0.763 562 P CB 0.457 32.131 31.700 -0.043 0.000 0.790 563 G N 2.350 111.052 108.800 -0.163 0.000 2.792 563 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.201 563 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.201 563 G C 0.437 175.018 174.900 -0.531 0.000 1.322 563 G CA 0.220 45.186 45.100 -0.224 0.000 0.910 563 G HN 0.837 nan 8.290 nan 0.000 0.535 564 G N -1.255 107.065 108.800 -0.800 0.000 3.454 564 G HA2 0.620 4.579 3.960 -0.001 0.000 0.162 564 G HA3 0.620 4.579 3.960 -0.001 0.000 0.162 564 G C -1.236 173.167 174.900 -0.830 0.000 1.223 564 G CA 0.949 45.173 45.100 -1.460 0.000 1.394 564 G HN 1.450 nan 8.290 nan 0.000 0.709 565 V N -0.051 119.383 119.914 -0.800 0.000 3.048 565 V HA 0.723 4.843 4.120 -0.001 0.000 0.303 565 V C -0.855 175.241 176.094 0.003 0.000 1.214 565 V CA -0.602 61.545 62.300 -0.255 0.000 0.984 565 V CB 1.885 33.593 31.823 -0.192 0.000 1.054 565 V HN 0.605 nan 8.190 nan 0.000 0.430 566 V N 3.430 123.405 119.914 0.101 0.000 2.962 566 V HA 0.558 4.677 4.120 -0.001 0.000 0.313 566 V C -0.757 175.452 176.094 0.190 0.000 1.099 566 V CA -0.747 61.665 62.300 0.187 0.000 0.971 566 V CB 2.317 34.212 31.823 0.119 0.000 1.028 566 V HN 0.679 nan 8.190 nan 0.000 0.430 567 L N 3.226 124.565 121.223 0.192 0.000 2.262 567 L HA 0.569 4.908 4.340 -0.001 0.000 0.288 567 L C -0.776 176.159 176.870 0.109 0.000 1.035 567 L CA -0.547 54.381 54.840 0.147 0.000 0.820 567 L CB 1.447 43.581 42.059 0.126 0.000 1.204 567 L HN 0.350 nan 8.230 nan 0.000 0.424 568 V N 2.140 122.111 119.914 0.095 0.000 2.398 568 V HA 0.182 4.301 4.120 -0.001 0.000 0.286 568 V C 0.007 176.144 176.094 0.072 0.000 1.026 568 V CA -0.886 61.461 62.300 0.077 0.000 0.868 568 V CB 1.763 33.627 31.823 0.068 0.000 0.982 568 V HN 0.589 nan 8.190 nan 0.000 0.443 569 D N 4.104 124.543 120.400 0.065 0.000 2.426 569 D HA 0.036 4.675 4.640 -0.001 0.000 0.261 569 D C -0.095 176.241 176.300 0.060 0.000 1.245 569 D CA 0.771 54.808 54.000 0.061 0.000 0.917 569 D CB 0.860 41.692 40.800 0.053 0.000 1.123 569 D HN 0.563 nan 8.370 nan 0.000 0.508 570 D N 0.921 121.363 120.400 0.071 0.000 2.549 570 D HA 0.253 4.892 4.640 -0.001 0.000 0.270 570 D C -0.378 175.974 176.300 0.087 0.000 1.181 570 D CA -0.262 53.782 54.000 0.074 0.000 1.070 570 D CB 1.498 42.348 40.800 0.084 0.000 1.154 570 D HN 0.069 nan 8.370 nan 0.000 0.602 571 T N 0.771 115.375 114.554 0.083 0.000 2.882 571 T HA 0.359 4.708 4.350 -0.001 0.000 0.287 571 T C -0.506 174.286 174.700 0.153 0.000 0.992 571 T CA -0.315 61.838 62.100 0.087 0.000 1.076 571 T CB 0.469 69.357 68.868 0.033 0.000 0.961 571 T HN 0.196 nan 8.240 nan 0.000 0.490 572 F N 2.347 122.301 119.950 0.007 0.000 2.493 572 F HA 0.572 5.098 4.527 -0.001 0.000 0.329 572 F C -0.487 175.329 175.800 0.026 0.000 1.126 572 F CA -0.430 57.589 58.000 0.031 0.000 0.937 572 F CB 1.542 40.576 39.000 0.057 0.000 1.146 572 F HN 0.436 nan 8.300 nan 0.000 0.442 573 T N 7.339 121.465 114.554 -0.714 0.000 2.881 573 T HA 0.472 4.822 4.350 -0.001 0.000 0.290 573 T C -0.234 174.093 174.700 -0.621 0.000 1.000 573 T CA -0.509 61.276 62.100 -0.524 0.000 0.978 573 T CB 1.373 70.095 68.868 -0.244 0.000 0.997 573 T HN 0.436 nan 8.240 nan 0.000 0.443 574 I N 4.888 125.232 120.570 -0.376 0.000 2.406 574 I HA 0.201 4.370 4.170 -0.001 0.000 0.293 574 I C 0.820 176.832 176.117 -0.174 0.000 1.101 574 I CA 0.047 61.199 61.300 -0.248 0.000 1.334 574 I CB -0.042 37.881 38.000 -0.128 0.000 1.421 574 I HN 0.542 nan 8.210 nan 0.000 0.513 575 K N 0.000 120.310 120.400 -0.150 0.000 2.780 575 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 575 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 575 K CB 0.000 32.452 32.500 -0.080 0.000 1.064 575 K HN 0.000 nan 8.250 nan 0.000 0.543