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 1rrl_1_A DATA FIRST_RESID 8 DATA SEQUENCE RGHKIKGTVV LMRKNVLDVN SVTSVGGIIG QGLDLVGSTL DTLTAFLGRS DATA SEQUENCE VSLQLISATK ADANGKGKLG KATFLEGIIT SLPTLGAGQS AFKINFEWDD DATA SEQUENCE GSGIPGAFYI KNFMQTEFFL VSLTLEDIPN HGSIHFVCNS WIYNAKLFKS DATA SEQUENCE DRIFFANQTY LPSETPAPLV KYREEELHNL RGDGTGERKE WERIYDYDVY DATA SEQUENCE NDLGDPDKGE NHARPVLGGN DTFPYPRRGR TGRKPTRKDP NSESRSNDVY DATA SEQUENCE LPRDEAFGHL KSSDFLTYGL KSVSQNVLPL LQSAFDLNFT PREFDSFDEV DATA SEQUENCE HGLYSGGIKL PTDIISKISP LPVLKEIFRT DGEQALKFPP PKVIQVSKSA DATA SEQUENCE WMTDEEFARE MLAGVNPNLI RCLKDFPPRS KLDSQVYGDH TSQITKEHLE DATA SEQUENCE PNLEGLTVDE AIQNKRLFLL DHHDPIMPYL RRINATSTKA YATRTILFLK DATA SEQUENCE NDGTLRPLAI ELSLPHPQGD QSGAFSQVFL PADEGVESSI WLLAKAYVVV DATA SEQUENCE NDSCYHQLVS HWLNTHAVVE PFIIATNRHL SVVHPIYKLL HPHYRDTMNI DATA SEQUENCE NGLARLSLVN DGGVIEQTFL WGRYSVEMSA VVYKDWVFTD QALPADLIKR DATA SEQUENCE GMAIEDPSCP HGIRLVIEDY PYTVDGLEIW DAIKTWVHEY VFLYYKSDDT DATA SEQUENCE LREDPELQAC WKELVEVGHG DKKNEPWWPK MQTREELVEA CAIIIWTASA DATA SEQUENCE LHAAVNFGQY PYGGLILNRP TLSRRFMPEK GSAEYEELRK NPQKAYLKTI DATA SEQUENCE TPKFQTLIDL SVIEILSRHA SDEVYLGERD NPNWTSDTRA LEAFKRFGNK DATA SEQUENCE LAQIENKLSE RNNDEKLRNR CGPVQMPYTL LLPSSKEGLT FRGIPNSISI 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.340 176.300 0.067 0.000 0.893 8 R CA 0.000 56.127 56.100 0.045 0.000 0.921 8 R CB 0.000 30.327 30.300 0.045 0.000 0.687 9 G N 0.691 109.538 108.800 0.079 0.000 2.476 9 G HA2 0.405 4.364 3.960 -0.003 0.000 0.269 9 G HA3 0.405 4.364 3.960 -0.003 0.000 0.269 9 G C -1.089 173.919 174.900 0.180 0.000 1.195 9 G CA 0.168 45.333 45.100 0.109 0.000 0.843 9 G HN 0.561 nan 8.290 nan 0.000 0.545 10 H N -0.322 118.802 119.070 0.090 0.000 2.821 10 H HA 0.498 5.052 4.556 -0.002 0.000 0.373 10 H C -0.587 174.814 175.328 0.122 0.000 1.165 10 H CA -0.810 55.295 56.048 0.094 0.000 1.154 10 H CB 1.685 31.507 29.762 0.100 0.000 1.765 10 H HN 0.302 nan 8.280 nan 0.000 0.549 11 K N 4.256 124.336 120.400 -0.534 0.000 2.240 11 K HA 0.313 4.631 4.320 -0.003 0.000 0.271 11 K C -0.213 176.059 176.600 -0.547 0.000 1.018 11 K CA -0.567 55.496 56.287 -0.374 0.000 0.874 11 K CB 1.441 33.800 32.500 -0.235 0.000 1.098 11 K HN 0.499 nan 8.250 nan 0.000 0.458 12 I N 3.336 123.804 120.570 -0.171 0.000 2.517 12 I HA -0.024 4.144 4.170 -0.003 0.000 0.285 12 I C 0.555 176.649 176.117 -0.039 0.000 1.106 12 I CA 0.069 61.331 61.300 -0.063 0.000 1.402 12 I CB 0.357 38.336 38.000 -0.035 0.000 1.399 12 I HN 0.378 nan 8.210 nan 0.000 0.535 13 K N 5.269 125.640 120.400 -0.049 0.000 2.276 13 K HA 0.458 4.776 4.320 -0.003 0.000 0.285 13 K C -0.120 176.462 176.600 -0.031 0.000 1.062 13 K CA -0.240 56.008 56.287 -0.065 0.000 0.918 13 K CB 1.040 33.510 32.500 -0.049 0.000 1.055 13 K HN 0.760 nan 8.250 nan 0.000 0.477 14 G N 1.664 110.414 108.800 -0.085 0.000 2.482 14 G HA2 0.454 4.412 3.960 -0.003 0.000 0.317 14 G HA3 0.454 4.412 3.960 -0.003 0.000 0.317 14 G C -1.215 173.639 174.900 -0.076 0.000 1.241 14 G CA -0.479 44.609 45.100 -0.019 0.000 0.967 14 G HN 0.497 nan 8.290 nan 0.000 0.482 15 T N 1.086 115.608 114.554 -0.053 0.000 2.890 15 T HA 0.452 4.800 4.350 -0.003 0.000 0.295 15 T C -0.463 174.199 174.700 -0.063 0.000 0.993 15 T CA -0.260 61.806 62.100 -0.056 0.000 0.979 15 T CB 1.524 70.367 68.868 -0.041 0.000 0.967 15 T HN 0.346 nan 8.240 nan 0.000 0.441 16 V N 4.175 124.058 119.914 -0.052 0.000 2.435 16 V HA 0.546 4.664 4.120 -0.003 0.000 0.290 16 V C -0.166 175.911 176.094 -0.029 0.000 1.030 16 V CA -0.658 61.608 62.300 -0.057 0.000 0.881 16 V CB 1.850 33.650 31.823 -0.038 0.000 0.983 16 V HN 0.647 nan 8.190 nan 0.000 0.445 17 V N 6.658 126.545 119.914 -0.045 0.000 2.409 17 V HA 0.591 4.710 4.120 -0.003 0.000 0.291 17 V C -0.334 175.732 176.094 -0.047 0.000 1.020 17 V CA -0.396 61.873 62.300 -0.052 0.000 0.848 17 V CB 1.490 33.293 31.823 -0.034 0.000 0.990 17 V HN 0.788 nan 8.190 nan 0.000 0.430 18 L N 3.310 124.500 121.223 -0.055 0.000 2.257 18 L HA 0.878 5.216 4.340 -0.003 0.000 0.257 18 L C -0.663 176.201 176.870 -0.010 0.000 1.033 18 L CA -0.840 53.979 54.840 -0.035 0.000 0.835 18 L CB 2.155 44.135 42.059 -0.131 0.000 1.398 18 L HN 0.475 nan 8.230 nan 0.000 0.429 19 M N 0.675 120.321 119.600 0.077 0.000 2.393 19 M HA 0.579 5.058 4.480 -0.003 0.000 0.316 19 M C -0.594 175.788 176.300 0.136 0.000 1.087 19 M CA -0.592 54.752 55.300 0.073 0.000 0.937 19 M CB 2.260 34.912 32.600 0.085 0.000 1.668 19 M HN 0.570 nan 8.290 nan 0.000 0.438 20 R N 1.269 121.860 120.500 0.152 0.000 2.734 20 R HA 0.040 4.379 4.340 -0.003 0.000 0.266 20 R C 1.027 177.538 176.300 0.352 0.000 1.044 20 R CA -0.084 56.188 56.100 0.286 0.000 1.128 20 R CB 0.595 31.050 30.300 0.258 0.000 1.010 20 R HN 0.678 nan 8.270 nan 0.000 0.461 21 K N 2.124 122.805 120.400 0.468 0.000 2.057 21 K HA -0.152 4.166 4.320 -0.003 0.000 0.206 21 K C 1.099 177.892 176.600 0.321 0.000 1.050 21 K CA 1.450 58.061 56.287 0.540 0.000 0.935 21 K CB 0.040 32.781 32.500 0.402 0.000 0.715 21 K HN 0.492 nan 8.250 nan 0.000 0.439 22 N N 0.881 119.723 118.700 0.236 0.000 2.258 22 N HA -0.162 4.576 4.740 -0.003 0.000 0.187 22 N C 1.685 177.290 175.510 0.158 0.000 1.012 22 N CA 1.090 54.238 53.050 0.164 0.000 0.870 22 N CB -0.237 38.334 38.487 0.141 0.000 0.977 22 N HN 0.078 nan 8.380 nan 0.000 0.434 23 V N 0.530 120.552 119.914 0.180 0.000 3.129 23 V HA -0.006 4.113 4.120 -0.003 0.000 0.259 23 V C 1.388 177.591 176.094 0.181 0.000 1.116 23 V CA 0.851 63.242 62.300 0.152 0.000 1.127 23 V CB -0.046 31.848 31.823 0.118 0.000 0.742 23 V HN 0.134 nan 8.190 nan 0.000 0.474 24 L N -0.993 120.379 121.223 0.248 0.000 2.840 24 L HA 0.404 4.743 4.340 -0.003 0.000 0.249 24 L C 0.407 177.516 176.870 0.397 0.000 1.119 24 L CA 0.432 55.448 54.840 0.294 0.000 0.930 24 L CB 0.194 42.461 42.059 0.347 0.000 1.295 24 L HN 0.316 nan 8.230 nan 0.000 0.534 25 D N -1.083 119.483 120.400 0.276 0.000 2.210 25 D HA 0.126 4.764 4.640 -0.003 0.000 0.249 25 D C 1.316 177.591 176.300 -0.041 0.000 1.078 25 D CA 0.031 54.118 54.000 0.145 0.000 0.875 25 D CB 2.164 42.991 40.800 0.046 0.000 1.175 25 D HN -0.150 nan 8.370 nan 0.000 0.440 26 V N 4.527 124.174 119.914 -0.445 0.000 2.282 26 V HA -0.267 3.852 4.120 -0.003 0.000 0.249 26 V C 1.494 177.271 176.094 -0.528 0.000 1.057 26 V CA 2.041 63.722 62.300 -1.033 0.000 1.032 26 V CB -0.566 30.375 31.823 -1.470 0.000 0.645 26 V HN 0.624 nan 8.190 nan 0.000 0.447 27 N N 0.569 119.086 118.700 -0.305 0.000 2.166 27 N HA -0.111 4.627 4.740 -0.003 0.000 0.186 27 N C 1.925 177.371 175.510 -0.107 0.000 1.019 27 N CA 1.872 54.817 53.050 -0.175 0.000 0.856 27 N CB -0.294 38.145 38.487 -0.081 0.000 0.993 27 N HN 0.737 nan 8.380 nan 0.000 0.426 28 S N -0.235 115.426 115.700 -0.067 0.000 2.456 28 S HA 0.088 4.557 4.470 -0.003 0.000 0.224 28 S C 1.891 176.488 174.600 -0.005 0.000 1.035 28 S CA -0.098 58.094 58.200 -0.013 0.000 0.940 28 S CB -0.340 62.878 63.200 0.030 0.000 0.799 28 S HN 0.007 nan 8.310 nan 0.000 0.508 29 V N 2.796 122.703 119.914 -0.011 0.000 3.444 29 V HA 0.027 4.146 4.120 -0.003 0.000 0.271 29 V C 0.612 176.690 176.094 -0.027 0.000 1.188 29 V CA 1.100 63.419 62.300 0.031 0.000 1.168 29 V CB -1.118 30.797 31.823 0.153 0.000 0.810 29 V HN 0.510 nan 8.190 nan 0.000 0.500 30 T N 0.901 115.395 114.554 -0.100 0.000 3.859 30 T HA 0.147 4.495 4.350 -0.003 0.000 0.251 30 T C 0.668 175.344 174.700 -0.039 0.000 1.079 30 T CA 0.315 62.355 62.100 -0.101 0.000 1.151 30 T CB 0.022 68.787 68.868 -0.171 0.000 1.173 30 T HN 0.436 nan 8.240 nan 0.000 0.885 31 S N 1.066 116.757 115.700 -0.015 0.000 4.093 31 S HA 0.709 5.177 4.470 -0.003 0.000 0.213 31 S C 0.152 174.754 174.600 0.003 0.000 1.039 31 S CA -0.553 57.648 58.200 0.002 0.000 1.687 31 S CB 0.778 63.987 63.200 0.015 0.000 0.882 31 S HN 0.342 nan 8.310 nan 0.000 0.701 32 V N 0.213 120.137 119.914 0.017 0.000 3.001 32 V HA 0.800 4.918 4.120 -0.003 0.000 0.314 32 V C 0.087 176.203 176.094 0.036 0.000 1.099 32 V CA -0.748 61.567 62.300 0.025 0.000 0.989 32 V CB 1.515 33.353 31.823 0.025 0.000 1.040 32 V HN 0.847 nan 8.190 nan 0.000 0.434 33 G N -0.082 108.746 108.800 0.047 0.000 2.452 33 G HA2 0.600 4.558 3.960 -0.003 0.000 0.324 33 G HA3 0.600 4.558 3.960 -0.003 0.000 0.324 33 G C 0.298 175.219 174.900 0.036 0.000 1.214 33 G CA 0.073 45.202 45.100 0.047 0.000 0.947 33 G HN 1.156 nan 8.290 nan 0.000 0.478 34 G N -0.186 108.631 108.800 0.030 0.000 2.626 34 G HA2 0.325 4.283 3.960 -0.003 0.000 0.193 34 G HA3 0.325 4.283 3.960 -0.003 0.000 0.193 34 G C 0.057 174.969 174.900 0.020 0.000 1.195 34 G CA -0.074 45.039 45.100 0.022 0.000 0.864 34 G HN 0.542 nan 8.290 nan 0.000 0.790 35 I N 1.371 121.954 120.570 0.022 0.000 2.529 35 I HA 0.492 4.661 4.170 -0.003 0.000 0.284 35 I C -1.694 174.436 176.117 0.023 0.000 1.088 35 I CA -0.623 60.688 61.300 0.019 0.000 1.062 35 I CB 2.289 40.298 38.000 0.015 0.000 1.218 35 I HN -0.123 nan 8.210 nan 0.000 0.442 36 I N 3.900 124.484 120.570 0.024 0.000 2.894 36 I HA 0.797 4.965 4.170 -0.003 0.000 0.302 36 I C 0.489 176.619 176.117 0.022 0.000 1.188 36 I CA -0.502 60.813 61.300 0.026 0.000 1.014 36 I CB 2.297 40.318 38.000 0.035 0.000 1.242 36 I HN 0.657 nan 8.210 nan 0.000 0.430 37 G N 3.680 112.493 108.800 0.021 0.000 2.173 37 G HA2 -0.073 3.886 3.960 -0.003 0.000 0.142 37 G HA3 -0.073 3.886 3.960 -0.003 0.000 0.142 37 G C -0.112 174.796 174.900 0.012 0.000 1.019 37 G CA 0.095 45.205 45.100 0.017 0.000 0.699 37 G HN 0.607 nan 8.290 nan 0.000 0.495 38 Q N -1.974 117.834 119.800 0.014 0.000 2.834 38 Q HA 0.714 5.052 4.340 -0.003 0.000 0.381 38 Q C 0.747 176.754 176.000 0.011 0.000 0.691 38 Q CA 0.759 56.568 55.803 0.010 0.000 0.899 38 Q CB 1.103 29.846 28.738 0.010 0.000 1.163 38 Q HN 1.747 nan 8.270 nan 0.000 0.475 39 G N -0.046 108.760 108.800 0.009 0.000 2.482 39 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.214 39 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.214 39 G C -0.789 174.112 174.900 0.002 0.000 1.271 39 G CA -0.347 44.758 45.100 0.008 0.000 0.944 39 G HN 0.455 nan 8.290 nan 0.000 0.568 40 L N 1.443 122.664 121.223 -0.002 0.000 2.974 40 L HA 0.232 4.570 4.340 -0.003 0.000 0.250 40 L C 0.328 177.190 176.870 -0.013 0.000 1.376 40 L CA 0.322 55.157 54.840 -0.008 0.000 1.170 40 L CB -1.051 41.001 42.059 -0.012 0.000 1.577 40 L HN 0.521 nan 8.230 nan 0.000 0.429 41 D N 1.229 121.624 120.400 -0.008 0.000 3.783 41 D HA -0.212 4.427 4.640 -0.003 0.000 0.188 41 D C 0.067 176.357 176.300 -0.016 0.000 1.235 41 D CA 0.366 54.361 54.000 -0.008 0.000 0.815 41 D CB -0.161 40.634 40.800 -0.009 0.000 0.923 41 D HN -0.026 nan 8.370 nan 0.000 0.462 42 L N 2.177 123.393 121.223 -0.012 0.000 3.009 42 L HA -0.173 4.166 4.340 -0.003 0.000 0.302 42 L C 1.590 178.432 176.870 -0.048 0.000 1.060 42 L CA 0.481 55.308 54.840 -0.022 0.000 0.941 42 L CB -0.188 41.866 42.059 -0.008 0.000 1.406 42 L HN 0.375 nan 8.230 nan 0.000 0.473 43 V N 3.082 122.962 119.914 -0.057 0.000 2.867 43 V HA -0.022 4.096 4.120 -0.003 0.000 0.260 43 V C 2.027 178.038 176.094 -0.138 0.000 1.099 43 V CA 1.217 63.467 62.300 -0.083 0.000 1.122 43 V CB -1.698 30.084 31.823 -0.069 0.000 0.708 43 V HN 1.155 nan 8.190 nan 0.000 0.490 44 G N -0.235 108.483 108.800 -0.137 0.000 2.601 44 G HA2 -0.446 3.513 3.960 -0.003 0.000 0.306 44 G HA3 -0.446 3.513 3.960 -0.003 0.000 0.306 44 G C 0.905 175.722 174.900 -0.138 0.000 1.172 44 G CA 1.736 46.721 45.100 -0.192 0.000 0.966 44 G HN 0.889 nan 8.290 nan 0.000 0.542 45 S N -0.865 114.730 115.700 -0.173 0.000 3.090 45 S HA -0.365 4.104 4.470 -0.003 0.000 0.533 45 S C 1.418 175.989 174.600 -0.048 0.000 0.943 45 S CA 3.792 61.928 58.200 -0.106 0.000 3.362 45 S CB -1.784 61.360 63.200 -0.094 0.000 2.320 45 S HN 2.158 nan 8.310 nan 0.000 0.523 46 T N 3.451 117.982 114.554 -0.039 0.000 2.946 46 T HA 0.328 4.676 4.350 -0.003 0.000 0.312 46 T C 0.052 174.753 174.700 0.001 0.000 1.066 46 T CA 0.626 62.716 62.100 -0.016 0.000 1.138 46 T CB 0.420 69.279 68.868 -0.016 0.000 1.014 46 T HN 1.178 nan 8.240 nan 0.000 0.544 47 L N 2.627 123.858 121.223 0.013 0.000 3.000 47 L HA -0.119 4.220 4.340 -0.003 0.000 0.682 47 L C 0.005 176.900 176.870 0.041 0.000 1.047 47 L CA -0.206 54.651 54.840 0.029 0.000 1.334 47 L CB -1.168 40.912 42.059 0.035 0.000 1.859 47 L HN 0.834 nan 8.230 nan 0.000 0.890 48 D N 2.430 122.854 120.400 0.040 0.000 2.826 48 D HA 0.138 4.777 4.640 -0.003 0.000 0.229 48 D C 1.488 177.836 176.300 0.080 0.000 1.091 48 D CA 0.950 54.981 54.000 0.052 0.000 1.061 48 D CB -0.053 40.769 40.800 0.038 0.000 1.155 48 D HN 0.681 nan 8.370 nan 0.000 0.450 49 T N -2.920 111.701 114.554 0.112 0.000 3.084 49 T HA 0.070 4.418 4.350 -0.003 0.000 0.270 49 T C 1.507 176.365 174.700 0.263 0.000 1.008 49 T CA -0.350 61.839 62.100 0.148 0.000 0.900 49 T CB 0.134 69.085 68.868 0.139 0.000 1.084 49 T HN 0.009 nan 8.240 nan 0.000 0.538 50 L N 1.540 122.918 121.223 0.257 0.000 2.270 50 L HA 0.219 4.558 4.340 -0.003 0.000 0.210 50 L C 2.675 179.824 176.870 0.466 0.000 1.104 50 L CA 1.125 56.214 54.840 0.414 0.000 0.804 50 L CB -1.687 40.477 42.059 0.174 0.000 0.937 50 L HN 0.325 nan 8.230 nan 0.000 0.450 51 T N 0.127 114.836 114.554 0.258 0.000 2.869 51 T HA -0.183 4.165 4.350 -0.003 0.000 0.270 51 T C 1.676 176.460 174.700 0.140 0.000 1.082 51 T CA 1.295 63.499 62.100 0.174 0.000 1.123 51 T CB 0.065 68.992 68.868 0.097 0.000 0.856 51 T HN 0.403 nan 8.240 nan 0.000 0.499 52 A N -0.775 122.139 122.820 0.156 0.000 2.208 52 A HA 0.270 4.588 4.320 -0.003 0.000 0.209 52 A C 1.319 178.825 177.584 -0.131 0.000 1.161 52 A CA 0.308 52.345 52.037 -0.000 0.000 0.782 52 A CB -0.436 18.533 19.000 -0.050 0.000 0.816 52 A HN 0.545 nan 8.150 nan 0.000 0.477 53 F N -1.664 118.236 119.950 -0.083 0.000 2.732 53 F HA 0.292 4.817 4.527 -0.003 0.000 0.303 53 F C 0.888 176.543 175.800 -0.241 0.000 1.110 53 F CA 0.201 58.041 58.000 -0.267 0.000 1.355 53 F CB 0.486 39.040 39.000 -0.744 0.000 1.081 53 F HN 0.109 nan 8.300 nan 0.000 0.565 54 L N -0.469 120.770 121.223 0.026 0.000 3.141 54 L HA 0.469 4.807 4.340 -0.003 0.000 0.267 54 L C 0.849 177.702 176.870 -0.029 0.000 1.281 54 L CA -0.117 54.736 54.840 0.021 0.000 1.037 54 L CB -0.228 41.880 42.059 0.082 0.000 1.407 54 L HN 0.074 nan 8.230 nan 0.000 0.566 55 G N -0.854 107.897 108.800 -0.083 0.000 3.267 55 G HA2 0.230 4.189 3.960 -0.003 0.000 0.200 55 G HA3 0.230 4.189 3.960 -0.003 0.000 0.200 55 G C 0.032 174.733 174.900 -0.333 0.000 1.603 55 G CA -0.523 44.479 45.100 -0.163 0.000 0.753 55 G HN 0.034 nan 8.290 nan 0.000 0.755 56 R N 1.561 121.758 120.500 -0.505 0.000 4.306 56 R HA 0.406 4.744 4.340 -0.003 0.000 0.266 56 R C 0.628 176.661 176.300 -0.445 0.000 1.624 56 R CA -0.109 55.375 56.100 -1.026 0.000 1.487 56 R CB 0.507 30.120 30.300 -1.145 0.000 1.441 56 R HN 0.245 nan 8.270 nan 0.000 0.750 57 S N -0.389 115.272 115.700 -0.065 0.000 2.452 57 S HA 0.123 4.592 4.470 -0.003 0.000 0.225 57 S C 0.828 175.693 174.600 0.440 0.000 1.057 57 S CA 0.313 58.595 58.200 0.135 0.000 0.949 57 S CB 0.694 63.893 63.200 -0.002 0.000 0.836 57 S HN 0.111 nan 8.310 nan 0.000 0.518 58 V N 2.253 122.456 119.914 0.481 0.000 2.638 58 V HA 0.616 4.735 4.120 -0.003 0.000 0.306 58 V C -0.646 175.704 176.094 0.427 0.000 1.052 58 V CA -0.870 61.718 62.300 0.479 0.000 0.885 58 V CB 1.872 33.876 31.823 0.302 0.000 0.999 58 V HN 0.367 nan 8.190 nan 0.000 0.424 59 S N 4.836 120.691 115.700 0.258 0.000 2.503 59 S HA 0.919 5.388 4.470 -0.003 0.000 0.301 59 S C -1.182 173.431 174.600 0.020 0.000 1.087 59 S CA -0.697 57.408 58.200 -0.159 0.000 1.042 59 S CB 1.875 64.753 63.200 -0.536 0.000 1.043 59 S HN 0.431 nan 8.310 nan 0.000 0.489 60 L N 1.758 122.992 121.223 0.018 0.000 2.362 60 L HA 0.649 4.987 4.340 -0.003 0.000 0.271 60 L C -0.386 176.549 176.870 0.108 0.000 1.002 60 L CA -0.209 54.705 54.840 0.123 0.000 0.818 60 L CB 2.146 44.262 42.059 0.094 0.000 1.298 60 L HN 0.922 nan 8.230 nan 0.000 0.420 61 Q N 2.837 122.694 119.800 0.096 0.000 2.295 61 Q HA 0.497 4.836 4.340 -0.003 0.000 0.259 61 Q C -1.604 174.364 176.000 -0.053 0.000 0.966 61 Q CA -0.457 55.378 55.803 0.053 0.000 0.763 61 Q CB 1.328 30.150 28.738 0.139 0.000 1.283 61 Q HN 0.558 nan 8.270 nan 0.000 0.445 62 L N 4.337 125.422 121.223 -0.230 0.000 2.467 62 L HA 0.367 4.706 4.340 -0.003 0.000 0.270 62 L C -0.006 176.841 176.870 -0.038 0.000 1.205 62 L CA 0.011 54.627 54.840 -0.372 0.000 0.828 62 L CB 0.511 42.044 42.059 -0.876 0.000 1.101 62 L HN 0.656 nan 8.230 nan 0.000 0.479 63 I N 1.287 121.828 120.570 -0.048 0.000 2.533 63 I HA 0.157 4.325 4.170 -0.003 0.000 0.290 63 I C -0.015 176.225 176.117 0.206 0.000 1.056 63 I CA -0.225 61.100 61.300 0.042 0.000 1.057 63 I CB 2.221 40.050 38.000 -0.286 0.000 1.240 63 I HN 0.544 nan 8.210 nan 0.000 0.423 64 S N 3.789 119.679 115.700 0.318 0.000 2.586 64 S HA 0.548 5.016 4.470 -0.003 0.000 0.274 64 S C 0.747 175.472 174.600 0.209 0.000 1.281 64 S CA 0.019 58.421 58.200 0.335 0.000 1.035 64 S CB 1.569 64.906 63.200 0.228 0.000 0.962 64 S HN 0.730 nan 8.310 nan 0.000 0.512 65 A N 2.677 125.611 122.820 0.191 0.000 2.303 65 A HA 0.225 4.543 4.320 -0.003 0.000 0.217 65 A C 1.563 179.205 177.584 0.097 0.000 1.205 65 A CA 0.696 52.817 52.037 0.140 0.000 0.875 65 A CB -0.248 18.838 19.000 0.143 0.000 0.910 65 A HN 0.946 nan 8.150 nan 0.000 0.501 66 T N -4.045 110.570 114.554 0.101 0.000 3.003 66 T HA 0.384 4.733 4.350 -0.003 0.000 0.261 66 T C 0.136 174.858 174.700 0.037 0.000 1.003 66 T CA -0.032 62.108 62.100 0.066 0.000 0.917 66 T CB 0.189 69.106 68.868 0.081 0.000 1.084 66 T HN 0.060 nan 8.240 nan 0.000 0.522 67 K N 1.381 121.802 120.400 0.035 0.000 2.541 67 K HA 0.784 5.103 4.320 -0.003 0.000 0.250 67 K C -1.130 175.476 176.600 0.011 0.000 0.950 67 K CA -0.231 56.057 56.287 0.002 0.000 0.805 67 K CB 2.060 34.535 32.500 -0.042 0.000 1.166 67 K HN 0.310 nan 8.250 nan 0.000 0.430 68 A N 2.554 125.375 122.820 0.002 0.000 2.320 68 A HA 0.561 4.879 4.320 -0.003 0.000 0.334 68 A C -0.560 177.020 177.584 -0.006 0.000 1.147 68 A CA -0.673 51.365 52.037 0.002 0.000 0.820 68 A CB 0.462 19.455 19.000 -0.012 0.000 1.218 68 A HN 0.832 nan 8.150 nan 0.000 0.482 69 D N 0.685 121.085 120.400 -0.001 0.000 2.398 69 D HA 0.416 5.054 4.640 -0.003 0.000 0.264 69 D C 1.243 177.535 176.300 -0.013 0.000 1.263 69 D CA 0.200 54.199 54.000 -0.003 0.000 1.037 69 D CB 0.249 41.056 40.800 0.011 0.000 1.101 69 D HN 0.463 nan 8.370 nan 0.000 0.551 70 A N -0.508 122.305 122.820 -0.011 0.000 1.940 70 A HA -0.206 4.112 4.320 -0.003 0.000 0.219 70 A C 1.698 179.270 177.584 -0.020 0.000 1.176 70 A CA 1.230 53.259 52.037 -0.013 0.000 0.631 70 A CB -0.796 18.198 19.000 -0.010 0.000 0.814 70 A HN 0.640 nan 8.150 nan 0.000 0.446 71 N N -0.855 117.831 118.700 -0.024 0.000 2.322 71 N HA 0.205 4.943 4.740 -0.003 0.000 0.216 71 N C 0.963 176.440 175.510 -0.054 0.000 1.144 71 N CA 0.703 53.732 53.050 -0.035 0.000 0.830 71 N CB 0.367 38.834 38.487 -0.033 0.000 1.034 71 N HN 0.626 nan 8.380 nan 0.000 0.484 72 G N 1.072 109.842 108.800 -0.050 0.000 2.205 72 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.261 72 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.261 72 G C 0.100 174.947 174.900 -0.089 0.000 0.980 72 G CA 0.144 45.208 45.100 -0.061 0.000 0.632 72 G HN 0.309 nan 8.290 nan 0.000 0.533 73 K N 0.845 121.173 120.400 -0.119 0.000 2.118 73 K HA 0.535 4.854 4.320 -0.003 0.000 0.267 73 K C 1.128 177.706 176.600 -0.038 0.000 0.991 73 K CA -0.175 55.982 56.287 -0.216 0.000 0.916 73 K CB 1.097 33.376 32.500 -0.369 0.000 1.041 73 K HN 0.370 nan 8.250 nan 0.000 0.455 74 G N 2.375 111.225 108.800 0.084 0.000 2.349 74 G HA2 -0.140 3.819 3.960 -0.003 0.000 0.232 74 G HA3 -0.140 3.819 3.960 -0.003 0.000 0.232 74 G C -0.258 174.769 174.900 0.212 0.000 1.240 74 G CA -0.039 45.192 45.100 0.218 0.000 0.870 74 G HN 0.483 nan 8.290 nan 0.000 0.528 75 K N 0.344 120.819 120.400 0.125 0.000 2.276 75 K HA 0.348 4.666 4.320 -0.003 0.000 0.259 75 K C 0.473 177.150 176.600 0.128 0.000 1.001 75 K CA -0.146 56.190 56.287 0.082 0.000 0.927 75 K CB 0.480 32.969 32.500 -0.018 0.000 0.969 75 K HN 0.306 nan 8.250 nan 0.000 0.490 76 L N 1.418 122.708 121.223 0.111 0.000 2.325 76 L HA 0.418 4.756 4.340 -0.003 0.000 0.278 76 L C 0.724 177.692 176.870 0.163 0.000 1.023 76 L CA -0.754 54.181 54.840 0.158 0.000 0.811 76 L CB 1.762 43.917 42.059 0.160 0.000 1.249 76 L HN 0.766 nan 8.230 nan 0.000 0.431 77 G N 1.562 110.528 108.800 0.276 0.000 2.557 77 G HA2 0.395 4.354 3.960 -0.003 0.000 0.292 77 G HA3 0.395 4.354 3.960 -0.003 0.000 0.292 77 G C -0.831 174.193 174.900 0.207 0.000 1.237 77 G CA -0.477 44.841 45.100 0.362 0.000 0.978 77 G HN 0.446 nan 8.290 nan 0.000 0.498 78 K N 0.101 120.622 120.400 0.200 0.000 2.213 78 K HA 0.552 4.871 4.320 -0.003 0.000 0.270 78 K C 0.377 177.043 176.600 0.110 0.000 1.002 78 K CA -0.126 56.242 56.287 0.134 0.000 0.868 78 K CB 1.557 34.130 32.500 0.121 0.000 1.093 78 K HN 0.609 nan 8.250 nan 0.000 0.454 79 A N 3.018 125.871 122.820 0.056 0.000 2.561 79 A HA 0.185 4.503 4.320 -0.003 0.000 0.251 79 A C -0.309 177.204 177.584 -0.119 0.000 1.062 79 A CA 0.355 52.372 52.037 -0.033 0.000 0.761 79 A CB -0.353 18.605 19.000 -0.070 0.000 0.986 79 A HN 0.657 nan 8.150 nan 0.000 0.510 80 T N 2.128 116.597 114.554 -0.141 0.000 2.876 80 T HA 0.626 4.974 4.350 -0.003 0.000 0.289 80 T C -0.565 174.002 174.700 -0.223 0.000 1.014 80 T CA -0.287 61.748 62.100 -0.109 0.000 0.986 80 T CB 0.967 69.851 68.868 0.026 0.000 1.021 80 T HN 0.328 nan 8.240 nan 0.000 0.458 81 F N 1.154 121.106 119.950 0.003 0.000 2.432 81 F HA 0.517 5.042 4.527 -0.003 0.000 0.329 81 F C 0.704 176.465 175.800 -0.064 0.000 1.076 81 F CA -1.531 56.465 58.000 -0.006 0.000 1.018 81 F CB 0.689 39.679 39.000 -0.018 0.000 1.201 81 F HN 0.311 nan 8.300 nan 0.000 0.489 82 L N 1.840 123.138 121.223 0.125 0.000 2.615 82 L HA -0.048 4.290 4.340 -0.003 0.000 0.284 82 L C 1.149 178.039 176.870 0.034 0.000 1.237 82 L CA 0.546 55.394 54.840 0.013 0.000 0.905 82 L CB 0.145 42.147 42.059 -0.094 0.000 1.149 82 L HN 0.821 nan 8.230 nan 0.000 0.499 83 E N 1.459 121.668 120.200 0.014 0.000 2.421 83 E HA 0.194 4.543 4.350 -0.003 0.000 0.209 83 E C 0.485 177.100 176.600 0.025 0.000 0.871 83 E CA 0.447 56.849 56.400 0.003 0.000 1.064 83 E CB 1.024 30.695 29.700 -0.049 0.000 1.075 83 E HN 0.826 nan 8.360 nan 0.000 0.513 84 G N 0.566 109.401 108.800 0.059 0.000 2.660 84 G HA2 0.471 4.429 3.960 -0.003 0.000 0.290 84 G HA3 0.471 4.429 3.960 -0.003 0.000 0.290 84 G C -1.433 173.537 174.900 0.116 0.000 1.432 84 G CA -0.845 44.294 45.100 0.065 0.000 0.807 84 G HN 0.059 nan 8.290 nan 0.000 0.485 85 I N 0.846 121.454 120.570 0.062 0.000 2.342 85 I HA 0.322 4.490 4.170 -0.003 0.000 0.291 85 I C -0.020 176.013 176.117 -0.140 0.000 1.010 85 I CA -0.430 60.829 61.300 -0.068 0.000 1.308 85 I CB 1.460 39.418 38.000 -0.070 0.000 1.400 85 I HN 0.181 nan 8.210 nan 0.000 0.488 86 I N 5.729 126.155 120.570 -0.239 0.000 2.301 86 I HA 0.051 4.219 4.170 -0.003 0.000 0.292 86 I C 1.520 177.511 176.117 -0.211 0.000 1.046 86 I CA -0.031 61.155 61.300 -0.189 0.000 1.282 86 I CB 1.513 39.407 38.000 -0.176 0.000 1.409 86 I HN 0.699 nan 8.210 nan 0.000 0.484 87 T N 3.028 117.496 114.554 -0.142 0.000 2.737 87 T HA -0.079 4.270 4.350 -0.003 0.000 0.265 87 T C 0.822 175.458 174.700 -0.107 0.000 1.038 87 T CA 1.126 63.154 62.100 -0.121 0.000 1.144 87 T CB 0.209 69.028 68.868 -0.081 0.000 0.866 87 T HN 0.497 nan 8.240 nan 0.000 0.434 88 S N -0.365 115.283 115.700 -0.086 0.000 2.541 88 S HA 0.721 5.189 4.470 -0.003 0.000 0.280 88 S C -1.617 172.949 174.600 -0.056 0.000 1.112 88 S CA -0.921 57.240 58.200 -0.066 0.000 0.925 88 S CB 1.085 64.257 63.200 -0.048 0.000 1.067 88 S HN 0.412 nan 8.310 nan 0.000 0.479 89 L N 4.663 125.858 121.223 -0.047 0.000 2.472 89 L HA 0.421 4.760 4.340 -0.003 0.000 0.260 89 L C -1.842 175.017 176.870 -0.018 0.000 0.963 89 L CA -1.998 52.822 54.840 -0.032 0.000 0.829 89 L CB 2.534 44.571 42.059 -0.037 0.000 1.348 89 L HN 0.462 nan 8.230 nan 0.000 0.408 90 P HA -0.118 nan 4.420 nan 0.000 0.219 90 P C 1.047 178.350 177.300 0.005 0.000 1.146 90 P CA 1.188 64.289 63.100 0.000 0.000 0.808 90 P CB 0.097 31.802 31.700 0.008 0.000 0.779 91 T N -4.623 109.937 114.554 0.009 0.000 3.092 91 T HA 0.213 4.562 4.350 -0.003 0.000 0.258 91 T C 0.475 175.180 174.700 0.008 0.000 1.031 91 T CA -0.442 61.667 62.100 0.015 0.000 0.925 91 T CB -0.708 68.178 68.868 0.029 0.000 1.036 91 T HN -0.115 nan 8.240 nan 0.000 0.544 92 L N 3.345 124.563 121.223 -0.008 0.000 2.565 92 L HA 0.512 4.851 4.340 -0.003 0.000 0.275 92 L C 0.869 177.732 176.870 -0.013 0.000 1.137 92 L CA 0.110 54.938 54.840 -0.021 0.000 0.915 92 L CB -0.326 41.704 42.059 -0.048 0.000 1.232 92 L HN 0.339 nan 8.230 nan 0.000 0.473 93 G N 3.550 112.349 108.800 -0.002 0.000 2.563 93 G HA2 0.546 4.504 3.960 -0.003 0.000 0.283 93 G HA3 0.546 4.504 3.960 -0.003 0.000 0.283 93 G C -0.545 174.356 174.900 0.001 0.000 1.309 93 G CA -0.288 44.816 45.100 0.007 0.000 1.022 93 G HN 0.971 nan 8.290 nan 0.000 0.501 94 A N -1.636 121.190 122.820 0.009 0.000 2.425 94 A HA 0.552 4.870 4.320 -0.003 0.000 0.249 94 A C 1.487 179.078 177.584 0.012 0.000 1.084 94 A CA 0.913 52.955 52.037 0.009 0.000 0.781 94 A CB -0.121 18.888 19.000 0.015 0.000 1.019 94 A HN 2.521 nan 8.150 nan 0.000 0.490 95 G N 0.796 109.601 108.800 0.009 0.000 2.155 95 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.257 95 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.257 95 G C 0.153 175.055 174.900 0.004 0.000 0.983 95 G CA 0.772 45.882 45.100 0.017 0.000 0.676 95 G HN 0.937 nan 8.290 nan 0.000 0.528 96 Q N -0.372 119.416 119.800 -0.019 0.000 2.215 96 Q HA 0.734 5.073 4.340 -0.003 0.000 0.256 96 Q C -0.551 175.384 176.000 -0.109 0.000 0.972 96 Q CA -0.439 55.339 55.803 -0.042 0.000 0.889 96 Q CB 1.987 30.707 28.738 -0.030 0.000 1.281 96 Q HN 0.208 nan 8.270 nan 0.000 0.456 97 S N -0.034 115.561 115.700 -0.174 0.000 2.541 97 S HA 0.750 5.219 4.470 -0.003 0.000 0.280 97 S C -1.481 172.838 174.600 -0.469 0.000 1.112 97 S CA -0.742 57.248 58.200 -0.349 0.000 0.925 97 S CB 1.890 64.855 63.200 -0.392 0.000 1.067 97 S HN 0.672 nan 8.310 nan 0.000 0.479 98 A N 2.108 124.523 122.820 -0.674 0.000 2.386 98 A HA 0.924 5.242 4.320 -0.003 0.000 0.311 98 A C -1.531 175.546 177.584 -0.844 0.000 1.068 98 A CA -0.528 51.185 52.037 -0.540 0.000 0.743 98 A CB 0.583 19.410 19.000 -0.289 0.000 1.258 98 A HN 0.605 nan 8.150 nan 0.000 0.429 99 F N 0.980 120.830 119.950 -0.167 0.000 2.578 99 F HA 0.492 5.017 4.527 -0.003 0.000 0.311 99 F C 0.322 176.041 175.800 -0.135 0.000 1.094 99 F CA -0.612 57.298 58.000 -0.149 0.000 0.923 99 F CB 2.465 41.364 39.000 -0.169 0.000 1.230 99 F HN 0.617 nan 8.300 nan 0.000 0.450 100 K N 2.927 123.353 120.400 0.045 0.000 2.123 100 K HA 0.882 5.200 4.320 -0.003 0.000 0.259 100 K C -1.223 175.325 176.600 -0.087 0.000 0.960 100 K CA -0.826 55.435 56.287 -0.044 0.000 0.872 100 K CB 2.955 35.420 32.500 -0.059 0.000 1.079 100 K HN 0.788 nan 8.250 nan 0.000 0.440 101 I N 1.237 121.682 120.570 -0.208 0.000 2.685 101 I HA 0.224 4.393 4.170 -0.003 0.000 0.289 101 I C -1.972 173.757 176.117 -0.646 0.000 1.292 101 I CA -0.673 60.403 61.300 -0.373 0.000 1.050 101 I CB 1.906 39.673 38.000 -0.390 0.000 1.301 101 I HN 0.657 nan 8.210 nan 0.000 0.425 102 N N 7.516 125.882 118.700 -0.557 0.000 2.424 102 N HA 0.465 5.204 4.740 -0.003 0.000 0.271 102 N C -1.437 173.730 175.510 -0.571 0.000 0.985 102 N CA -0.125 52.605 53.050 -0.533 0.000 0.921 102 N CB 1.379 39.711 38.487 -0.258 0.000 1.149 102 N HN 0.325 nan 8.380 nan 0.000 0.492 103 F N 0.390 120.272 119.950 -0.114 0.000 2.399 103 F HA 0.326 4.851 4.527 -0.003 0.000 0.334 103 F C 1.154 176.947 175.800 -0.012 0.000 1.097 103 F CA -0.883 57.072 58.000 -0.075 0.000 1.076 103 F CB 1.000 39.909 39.000 -0.151 0.000 1.162 103 F HN 0.215 nan 8.300 nan 0.000 0.495 104 E N 2.187 122.535 120.200 0.246 0.000 2.313 104 E HA 0.218 4.567 4.350 -0.003 0.000 0.276 104 E C -0.902 175.961 176.600 0.439 0.000 1.031 104 E CA -0.086 56.457 56.400 0.237 0.000 0.857 104 E CB 1.281 31.077 29.700 0.161 0.000 1.040 104 E HN 0.584 nan 8.360 nan 0.000 0.408 105 W N 1.150 122.483 121.300 0.056 0.000 2.874 105 W HA 0.136 4.794 4.660 -0.002 0.000 0.403 105 W C -1.255 175.304 176.519 0.066 0.000 1.144 105 W CA -0.438 56.941 57.345 0.055 0.000 1.175 105 W CB 1.781 31.275 29.460 0.056 0.000 1.483 105 W HN 0.719 nan 8.180 nan 0.000 0.591 106 D N -0.571 119.848 120.400 0.033 0.000 4.224 106 D HA 0.159 4.797 4.640 -0.003 0.000 0.305 106 D C -1.030 175.287 176.300 0.029 0.000 1.612 106 D CA -0.221 53.805 54.000 0.043 0.000 0.977 106 D CB 0.236 41.024 40.800 -0.020 0.000 1.419 106 D HN -0.052 nan 8.370 nan 0.000 0.661 107 D N -1.352 119.041 120.400 -0.012 0.000 3.008 107 D HA 0.563 5.201 4.640 -0.003 0.000 0.312 107 D C 0.333 176.598 176.300 -0.058 0.000 1.361 107 D CA 0.146 54.140 54.000 -0.010 0.000 0.858 107 D CB 0.670 41.475 40.800 0.009 0.000 1.098 107 D HN 0.535 nan 8.370 nan 0.000 0.482 108 G N -0.921 107.797 108.800 -0.136 0.000 4.109 108 G HA2 -0.065 3.893 3.960 -0.003 0.000 0.191 108 G HA3 -0.065 3.893 3.960 -0.003 0.000 0.191 108 G C 0.152 174.880 174.900 -0.288 0.000 1.163 108 G CA -0.272 44.732 45.100 -0.161 0.000 0.953 108 G HN 0.196 nan 8.290 nan 0.000 0.502 109 S N 1.261 116.649 115.700 -0.520 0.000 2.548 109 S HA 0.587 5.056 4.470 -0.003 0.000 0.277 109 S C 1.009 175.110 174.600 -0.832 0.000 1.315 109 S CA 0.079 57.685 58.200 -0.989 0.000 1.050 109 S CB 1.875 63.960 63.200 -1.858 0.000 0.918 109 S HN 0.673 nan 8.310 nan 0.000 0.497 110 G N 1.716 110.290 108.800 -0.377 0.000 3.380 110 G HA2 0.477 4.435 3.960 -0.003 0.000 0.188 110 G HA3 0.477 4.435 3.960 -0.003 0.000 0.188 110 G C -0.288 174.829 174.900 0.363 0.000 1.892 110 G CA -0.688 44.427 45.100 0.024 0.000 0.912 110 G HN 0.661 nan 8.290 nan 0.000 0.609 111 I N 2.951 123.699 120.570 0.297 0.000 2.330 111 I HA 0.286 4.455 4.170 -0.003 0.000 0.289 111 I C -2.198 174.065 176.117 0.243 0.000 1.001 111 I CA -2.074 59.371 61.300 0.242 0.000 1.193 111 I CB 2.396 40.464 38.000 0.113 0.000 1.345 111 I HN 0.152 nan 8.210 nan 0.000 0.461 112 P HA 0.087 nan 4.420 nan 0.000 0.267 112 P C 0.478 177.833 177.300 0.093 0.000 1.205 112 P CA 0.064 63.203 63.100 0.066 0.000 0.765 112 P CB 0.951 32.457 31.700 -0.324 0.000 0.828 113 G N 1.242 110.134 108.800 0.153 0.000 3.695 113 G HA2 0.543 4.501 3.960 -0.003 0.000 0.277 113 G HA3 0.543 4.501 3.960 -0.003 0.000 0.277 113 G C -0.086 174.957 174.900 0.238 0.000 1.001 113 G CA 0.246 45.450 45.100 0.174 0.000 0.837 113 G HN 0.815 nan 8.290 nan 0.000 0.492 114 A N -0.132 122.826 122.820 0.230 0.000 2.567 114 A HA 0.763 5.082 4.320 -0.003 0.000 0.291 114 A C -1.778 175.705 177.584 -0.167 0.000 1.048 114 A CA -0.763 51.234 52.037 -0.066 0.000 0.661 114 A CB 0.772 19.414 19.000 -0.597 0.000 1.288 114 A HN 1.251 nan 8.150 nan 0.000 0.424 115 F N -1.289 118.346 119.950 -0.525 0.000 2.641 115 F HA 0.832 5.357 4.527 -0.003 0.000 0.308 115 F C -1.859 173.668 175.800 -0.455 0.000 1.105 115 F CA -1.084 56.605 58.000 -0.518 0.000 0.964 115 F CB 0.812 39.467 39.000 -0.575 0.000 1.294 115 F HN 0.536 nan 8.300 nan 0.000 0.442 116 Y N 3.362 123.576 120.300 -0.144 0.000 2.376 116 Y HA 0.706 5.255 4.550 -0.003 0.000 0.325 116 Y C -0.120 175.818 175.900 0.063 0.000 1.199 116 Y CA -1.352 56.645 58.100 -0.172 0.000 1.206 116 Y CB 1.627 40.000 38.460 -0.145 0.000 1.229 116 Y HN 0.736 nan 8.280 nan 0.000 0.480 117 I N 2.415 123.121 120.570 0.226 0.000 2.686 117 I HA 0.394 4.563 4.170 -0.003 0.000 0.295 117 I C -1.504 174.665 176.117 0.087 0.000 1.114 117 I CA -0.965 60.483 61.300 0.247 0.000 1.038 117 I CB 1.948 40.200 38.000 0.421 0.000 1.238 117 I HN 0.561 nan 8.210 nan 0.000 0.420 118 K N 4.733 125.164 120.400 0.052 0.000 2.545 118 K HA 0.309 4.627 4.320 -0.003 0.000 0.252 118 K C -0.933 175.610 176.600 -0.096 0.000 0.948 118 K CA -0.762 55.433 56.287 -0.153 0.000 0.827 118 K CB 1.541 33.831 32.500 -0.350 0.000 1.128 118 K HN 0.375 nan 8.250 nan 0.000 0.429 119 N N 2.580 121.217 118.700 -0.106 0.000 2.422 119 N HA 0.179 4.917 4.740 -0.003 0.000 0.264 119 N C -0.499 174.954 175.510 -0.095 0.000 1.063 119 N CA -0.142 52.931 53.050 0.039 0.000 0.959 119 N CB 0.395 38.886 38.487 0.008 0.000 1.087 119 N HN 0.451 nan 8.380 nan 0.000 0.483 120 F N 1.492 121.526 119.950 0.140 0.000 2.678 120 F HA 0.344 4.869 4.527 -0.003 0.000 0.305 120 F C 0.628 176.454 175.800 0.044 0.000 1.090 120 F CA -0.200 57.856 58.000 0.094 0.000 1.272 120 F CB 0.213 39.283 39.000 0.117 0.000 1.060 120 F HN 0.267 nan 8.300 nan 0.000 0.576 121 M N -0.315 119.393 119.600 0.180 0.000 2.291 121 M HA 0.194 4.673 4.480 -0.003 0.000 0.324 121 M C 1.499 177.827 176.300 0.046 0.000 1.148 121 M CA -0.479 54.862 55.300 0.068 0.000 1.104 121 M CB 0.871 33.457 32.600 -0.023 0.000 1.483 121 M HN -0.143 nan 8.290 nan 0.000 0.467 122 Q N 1.061 120.873 119.800 0.020 0.000 2.029 122 Q HA -0.072 4.267 4.340 -0.003 0.000 0.209 122 Q C -0.064 175.945 176.000 0.014 0.000 0.999 122 Q CA 1.627 57.438 55.803 0.015 0.000 0.857 122 Q CB -0.269 28.473 28.738 0.007 0.000 0.926 122 Q HN 0.803 nan 8.270 nan 0.000 0.415 123 T N 2.017 116.580 114.554 0.016 0.000 2.856 123 T HA 0.208 4.557 4.350 -0.003 0.000 0.292 123 T C -0.147 174.579 174.700 0.044 0.000 0.980 123 T CA -0.717 61.400 62.100 0.028 0.000 1.091 123 T CB 1.024 69.932 68.868 0.065 0.000 0.936 123 T HN 0.257 nan 8.240 nan 0.000 0.503 124 E N 2.924 123.073 120.200 -0.084 0.000 2.390 124 E HA 0.323 4.671 4.350 -0.003 0.000 0.261 124 E C -0.869 175.893 176.600 0.270 0.000 1.076 124 E CA -0.500 55.789 56.400 -0.185 0.000 0.905 124 E CB 0.566 29.691 29.700 -0.958 0.000 0.984 124 E HN 0.577 nan 8.360 nan 0.000 0.427 125 F N -0.531 119.634 119.950 0.358 0.000 2.613 125 F HA 0.547 5.072 4.527 -0.003 0.000 0.310 125 F C -1.602 174.217 175.800 0.031 0.000 1.085 125 F CA -2.037 56.154 58.000 0.318 0.000 0.945 125 F CB 0.918 40.119 39.000 0.335 0.000 1.298 125 F HN 0.298 nan 8.300 nan 0.000 0.455 126 F N 4.776 124.482 119.950 -0.407 0.000 2.377 126 F HA 0.494 5.020 4.527 -0.002 0.000 0.360 126 F C -0.330 175.383 175.800 -0.144 0.000 1.147 126 F CA -1.062 56.460 58.000 -0.796 0.000 1.170 126 F CB 0.542 38.742 39.000 -1.333 0.000 1.339 126 F HN 0.666 nan 8.300 nan 0.000 0.552 127 L N 7.244 128.355 121.223 -0.188 0.000 2.477 127 L HA 0.183 4.522 4.340 -0.003 0.000 0.272 127 L C -0.061 176.509 176.870 -0.499 0.000 1.157 127 L CA 0.191 54.950 54.840 -0.135 0.000 0.889 127 L CB 0.782 42.815 42.059 -0.044 0.000 1.158 127 L HN 0.577 nan 8.230 nan 0.000 0.473 128 V N 2.834 122.582 119.914 -0.276 0.000 2.436 128 V HA 0.213 4.331 4.120 -0.003 0.000 0.240 128 V C 0.948 176.958 176.094 -0.139 0.000 1.040 128 V CA 1.098 63.261 62.300 -0.230 0.000 1.052 128 V CB -0.295 31.518 31.823 -0.016 0.000 0.707 128 V HN 0.938 nan 8.190 nan 0.000 0.469 129 S N -0.365 115.287 115.700 -0.080 0.000 2.596 129 S HA 0.747 5.216 4.470 -0.003 0.000 0.270 129 S C -1.527 173.048 174.600 -0.041 0.000 1.155 129 S CA -0.655 57.540 58.200 -0.009 0.000 0.827 129 S CB 2.408 65.644 63.200 0.059 0.000 1.130 129 S HN 0.309 nan 8.310 nan 0.000 0.467 130 L N 0.779 122.007 121.223 0.008 0.000 2.431 130 L HA 0.864 5.203 4.340 -0.003 0.000 0.266 130 L C -1.185 175.748 176.870 0.105 0.000 0.978 130 L CA 0.183 54.947 54.840 -0.127 0.000 0.822 130 L CB 2.212 43.883 42.059 -0.645 0.000 1.310 130 L HN 0.920 nan 8.230 nan 0.000 0.409 131 T N 5.616 120.188 114.554 0.029 0.000 2.848 131 T HA 0.630 4.979 4.350 -0.003 0.000 0.285 131 T C -0.733 173.961 174.700 -0.009 0.000 0.995 131 T CA -0.367 61.753 62.100 0.033 0.000 0.970 131 T CB 1.220 70.079 68.868 -0.014 0.000 0.976 131 T HN 0.520 nan 8.240 nan 0.000 0.441 132 L N 2.848 124.069 121.223 -0.003 0.000 2.313 132 L HA 0.549 4.887 4.340 -0.003 0.000 0.283 132 L C 0.158 176.994 176.870 -0.058 0.000 1.013 132 L CA -0.805 54.022 54.840 -0.022 0.000 0.816 132 L CB 1.429 43.469 42.059 -0.032 0.000 1.236 132 L HN 0.567 nan 8.230 nan 0.000 0.419 133 E N 2.068 122.250 120.200 -0.030 0.000 2.113 133 E HA 0.247 4.596 4.350 -0.003 0.000 0.273 133 E C -0.945 175.679 176.600 0.040 0.000 0.924 133 E CA -0.403 55.992 56.400 -0.008 0.000 0.764 133 E CB 2.135 31.830 29.700 -0.008 0.000 1.104 133 E HN 0.525 nan 8.360 nan 0.000 0.406 134 D N 1.991 122.431 120.400 0.066 0.000 2.406 134 D HA 0.295 4.933 4.640 -0.003 0.000 0.288 134 D C 0.990 177.428 176.300 0.230 0.000 1.186 134 D CA -0.195 53.866 54.000 0.102 0.000 1.098 134 D CB 0.745 41.592 40.800 0.077 0.000 1.160 134 D HN 0.295 nan 8.370 nan 0.000 0.561 135 I N -1.151 119.546 120.570 0.212 0.000 3.818 135 I HA 0.214 4.383 4.170 -0.003 0.000 0.242 135 I C -1.217 174.937 176.117 0.062 0.000 1.111 135 I CA -0.394 61.024 61.300 0.196 0.000 1.576 135 I CB -1.456 36.728 38.000 0.307 0.000 1.572 135 I HN 0.299 nan 8.210 nan 0.000 0.450 136 P HA 0.157 nan 4.420 nan 0.000 0.299 136 P C 0.080 177.424 177.300 0.074 0.000 1.363 136 P CA 0.044 63.187 63.100 0.072 0.000 0.837 136 P CB 0.267 32.027 31.700 0.100 0.000 2.115 137 N N 0.134 118.883 118.700 0.082 0.000 2.558 137 N HA 0.036 4.774 4.740 -0.003 0.000 0.281 137 N C -0.668 174.876 175.510 0.057 0.000 1.219 137 N CA 0.082 53.163 53.050 0.052 0.000 0.942 137 N CB -0.297 38.203 38.487 0.022 0.000 1.241 137 N HN 0.300 nan 8.380 nan 0.000 0.511 138 H N -0.630 118.459 119.070 0.032 0.000 2.489 138 H HA 0.387 4.941 4.556 -0.003 0.000 0.343 138 H C 0.272 175.613 175.328 0.021 0.000 1.086 138 H CA -0.292 55.775 56.048 0.031 0.000 1.198 138 H CB 1.566 31.357 29.762 0.048 0.000 1.490 138 H HN 0.212 nan 8.280 nan 0.000 0.504 139 G N 2.189 111.090 108.800 0.168 0.000 2.631 139 G HA2 0.083 4.041 3.960 -0.003 0.000 0.271 139 G HA3 0.083 4.041 3.960 -0.003 0.000 0.271 139 G C -0.368 174.641 174.900 0.182 0.000 1.302 139 G CA -0.507 44.678 45.100 0.141 0.000 1.002 139 G HN 0.602 nan 8.290 nan 0.000 0.519 140 S N -0.815 114.918 115.700 0.055 0.000 2.560 140 S HA 0.193 4.662 4.470 -0.003 0.000 0.284 140 S C 0.257 174.772 174.600 -0.142 0.000 1.327 140 S CA 0.044 58.198 58.200 -0.078 0.000 1.055 140 S CB 0.484 63.582 63.200 -0.170 0.000 0.868 140 S HN 0.345 nan 8.310 nan 0.000 0.506 141 I N 3.686 124.137 120.570 -0.198 0.000 2.336 141 I HA 0.281 4.449 4.170 -0.003 0.000 0.292 141 I C 0.183 176.111 176.117 -0.317 0.000 0.991 141 I CA -0.487 60.674 61.300 -0.231 0.000 1.227 141 I CB 0.773 38.627 38.000 -0.244 0.000 1.366 141 I HN 0.532 nan 8.210 nan 0.000 0.466 142 H N 6.297 125.260 119.070 -0.179 0.000 2.467 142 H HA 0.409 4.964 4.556 -0.003 0.000 0.326 142 H C -1.193 174.005 175.328 -0.217 0.000 1.094 142 H CA -0.412 55.590 56.048 -0.078 0.000 1.253 142 H CB 1.595 31.337 29.762 -0.033 0.000 1.439 142 H HN 0.321 nan 8.280 nan 0.000 0.479 143 F N 1.501 121.526 119.950 0.124 0.000 2.449 143 F HA 0.249 4.775 4.527 -0.003 0.000 0.342 143 F C 0.093 175.962 175.800 0.114 0.000 1.127 143 F CA -0.859 57.225 58.000 0.140 0.000 0.975 143 F CB 1.550 40.664 39.000 0.191 0.000 1.146 143 F HN 0.140 nan 8.300 nan 0.000 0.444 144 V N 3.268 123.337 119.914 0.258 0.000 2.347 144 V HA 0.179 4.297 4.120 -0.003 0.000 0.280 144 V C 0.020 176.189 176.094 0.126 0.000 1.021 144 V CA -0.458 61.943 62.300 0.168 0.000 0.847 144 V CB 0.732 32.659 31.823 0.173 0.000 0.990 144 V HN 1.095 nan 8.190 nan 0.000 0.444 145 C N 2.115 121.391 119.300 -0.040 0.000 2.598 145 C HA 0.193 4.651 4.460 -0.003 0.000 0.291 145 C C 1.055 175.935 174.990 -0.184 0.000 1.437 145 C CA -0.357 58.517 59.018 -0.240 0.000 1.864 145 C CB -0.696 26.558 27.740 -0.811 0.000 2.068 145 C HN 0.929 nan 8.230 nan 0.000 0.618 146 N N 1.431 119.882 118.700 -0.414 0.000 2.681 146 N HA -0.140 4.598 4.740 -0.003 0.000 0.259 146 N C -0.511 174.681 175.510 -0.530 0.000 1.066 146 N CA 1.289 54.007 53.050 -0.555 0.000 0.717 146 N CB -1.107 37.418 38.487 0.063 0.000 0.885 146 N HN 0.759 nan 8.380 nan 0.000 0.547 147 S N -0.856 114.279 115.700 -0.943 0.000 2.548 147 S HA 0.517 4.986 4.470 -0.003 0.000 0.278 147 S C -1.182 173.269 174.600 -0.248 0.000 1.150 147 S CA -0.900 57.157 58.200 -0.239 0.000 0.907 147 S CB 0.656 63.965 63.200 0.183 0.000 1.108 147 S HN 0.288 nan 8.310 nan 0.000 0.459 148 W N 3.757 125.176 121.300 0.199 0.000 2.238 148 W HA 0.499 5.158 4.660 -0.003 0.000 0.321 148 W C 0.094 176.692 176.519 0.131 0.000 1.293 148 W CA -0.678 56.808 57.345 0.236 0.000 1.204 148 W CB 0.673 30.389 29.460 0.428 0.000 1.167 148 W HN 0.418 nan 8.180 nan 0.000 0.553 149 I N 5.003 125.610 120.570 0.062 0.000 2.390 149 I HA 0.179 4.347 4.170 -0.003 0.000 0.283 149 I C -0.610 175.466 176.117 -0.069 0.000 1.016 149 I CA -1.685 59.549 61.300 -0.110 0.000 1.151 149 I CB -0.625 37.079 38.000 -0.493 0.000 1.293 149 I HN 0.325 nan 8.210 nan 0.000 0.458 150 Y N 3.500 123.857 120.300 0.095 0.000 2.334 150 Y HA 0.219 4.767 4.550 -0.003 0.000 0.325 150 Y C 1.397 177.362 175.900 0.108 0.000 1.308 150 Y CA -0.232 57.967 58.100 0.164 0.000 1.389 150 Y CB 0.453 39.095 38.460 0.304 0.000 1.328 150 Y HN 0.511 nan 8.280 nan 0.000 0.532 151 N N 0.750 119.545 118.700 0.158 0.000 2.294 151 N HA -0.111 4.628 4.740 -0.003 0.000 0.248 151 N C 0.676 176.210 175.510 0.040 0.000 1.242 151 N CA 0.677 53.751 53.050 0.040 0.000 0.848 151 N CB 1.013 39.497 38.487 -0.004 0.000 1.084 151 N HN 0.878 nan 8.380 nan 0.000 0.457 152 A N 4.840 127.613 122.820 -0.079 0.000 2.019 152 A HA -0.135 4.184 4.320 -0.003 0.000 0.219 152 A C 2.049 179.594 177.584 -0.066 0.000 1.164 152 A CA 1.180 53.160 52.037 -0.095 0.000 0.644 152 A CB -0.252 18.491 19.000 -0.428 0.000 0.805 152 A HN 0.851 nan 8.150 nan 0.000 0.449 153 K N -0.384 119.943 120.400 -0.122 0.000 2.281 153 K HA -0.077 4.242 4.320 -0.003 0.000 0.203 153 K C 1.203 177.624 176.600 -0.297 0.000 1.046 153 K CA 1.104 57.299 56.287 -0.152 0.000 0.938 153 K CB -0.336 32.084 32.500 -0.133 0.000 0.737 153 K HN 0.579 nan 8.250 nan 0.000 0.458 154 L N 0.014 120.924 121.223 -0.521 0.000 2.599 154 L HA 0.079 4.418 4.340 -0.003 0.000 0.230 154 L C -0.132 176.019 176.870 -1.198 0.000 1.141 154 L CA 0.098 54.260 54.840 -1.130 0.000 0.877 154 L CB -0.078 40.847 42.059 -1.890 0.000 1.009 154 L HN -0.054 nan 8.230 nan 0.000 0.447 155 F N -1.018 118.826 119.950 -0.177 0.000 2.539 155 F HA 0.336 4.861 4.527 -0.003 0.000 0.318 155 F C 1.081 176.846 175.800 -0.058 0.000 1.135 155 F CA -0.945 57.014 58.000 -0.068 0.000 0.915 155 F CB 1.591 40.567 39.000 -0.039 0.000 1.176 155 F HN -0.307 nan 8.300 nan 0.000 0.440 156 K N 1.197 121.670 120.400 0.122 0.000 1.991 156 K HA -0.117 4.201 4.320 -0.003 0.000 0.212 156 K C 0.658 177.291 176.600 0.055 0.000 1.049 156 K CA 1.545 57.874 56.287 0.071 0.000 0.932 156 K CB 0.001 32.550 32.500 0.082 0.000 0.717 156 K HN 0.633 nan 8.250 nan 0.000 0.441 157 S N 1.365 117.115 115.700 0.084 0.000 2.437 157 S HA 0.195 4.663 4.470 -0.003 0.000 0.305 157 S C -0.826 173.755 174.600 -0.032 0.000 1.109 157 S CA -1.208 56.992 58.200 0.001 0.000 1.099 157 S CB 1.337 64.564 63.200 0.045 0.000 1.004 157 S HN 0.064 nan 8.310 nan 0.000 0.475 158 D N 2.642 122.928 120.400 -0.189 0.000 2.443 158 D HA 0.041 4.679 4.640 -0.003 0.000 0.234 158 D C 0.367 176.601 176.300 -0.110 0.000 1.172 158 D CA 0.358 54.239 54.000 -0.198 0.000 0.878 158 D CB 0.387 40.969 40.800 -0.363 0.000 1.204 158 D HN 0.438 nan 8.370 nan 0.000 0.453 159 R N 1.525 121.920 120.500 -0.175 0.000 2.399 159 R HA 0.176 4.514 4.340 -0.003 0.000 0.324 159 R C 0.094 176.188 176.300 -0.344 0.000 1.030 159 R CA -0.087 55.836 56.100 -0.296 0.000 0.984 159 R CB -0.497 29.646 30.300 -0.261 0.000 0.961 159 R HN 0.494 nan 8.270 nan 0.000 0.433 160 I N 3.431 123.665 120.570 -0.561 0.000 2.392 160 I HA 0.417 4.586 4.170 -0.003 0.000 0.295 160 I C -1.021 174.360 176.117 -1.226 0.000 0.985 160 I CA -0.614 60.196 61.300 -0.817 0.000 1.221 160 I CB 0.650 38.231 38.000 -0.698 0.000 1.366 160 I HN 0.282 nan 8.210 nan 0.000 0.467 161 F N 5.952 125.324 119.950 -0.964 0.000 2.588 161 F HA 0.569 5.095 4.527 -0.003 0.000 0.314 161 F C -0.732 174.732 175.800 -0.559 0.000 1.069 161 F CA -0.442 57.172 58.000 -0.642 0.000 0.931 161 F CB 1.741 40.311 39.000 -0.716 0.000 1.260 161 F HN 0.208 nan 8.300 nan 0.000 0.465 162 F N 0.615 120.660 119.950 0.158 0.000 2.575 162 F HA 0.762 5.287 4.527 -0.003 0.000 0.330 162 F C 0.524 176.468 175.800 0.240 0.000 1.056 162 F CA -1.139 56.971 58.000 0.183 0.000 0.964 162 F CB 1.153 40.194 39.000 0.068 0.000 1.258 162 F HN 0.584 nan 8.300 nan 0.000 0.484 163 A N 0.804 123.752 122.820 0.213 0.000 2.292 163 A HA 0.134 4.453 4.320 -0.003 0.000 0.265 163 A C 1.172 178.698 177.584 -0.098 0.000 1.133 163 A CA -0.163 51.695 52.037 -0.299 0.000 0.807 163 A CB -0.140 18.502 19.000 -0.596 0.000 1.102 163 A HN 0.970 nan 8.150 nan 0.000 0.502 164 N N -0.917 117.669 118.700 -0.190 0.000 2.258 164 N HA -0.154 4.584 4.740 -0.003 0.000 0.187 164 N C -0.030 175.385 175.510 -0.159 0.000 1.012 164 N CA 0.859 53.841 53.050 -0.114 0.000 0.870 164 N CB -0.096 38.326 38.487 -0.109 0.000 0.977 164 N HN 0.629 nan 8.380 nan 0.000 0.434 165 Q N 0.619 120.283 119.800 -0.228 0.000 2.289 165 Q HA 0.097 4.436 4.340 -0.003 0.000 0.273 165 Q C -0.603 175.058 176.000 -0.566 0.000 1.029 165 Q CA 0.396 55.935 55.803 -0.440 0.000 0.896 165 Q CB 1.051 29.433 28.738 -0.593 0.000 1.182 165 Q HN -0.018 nan 8.270 nan 0.000 0.385 166 T N 3.853 118.136 114.554 -0.452 0.000 2.752 166 T HA 0.234 4.582 4.350 -0.003 0.000 0.295 166 T C -0.918 173.553 174.700 -0.382 0.000 0.923 166 T CA 0.021 61.935 62.100 -0.310 0.000 1.112 166 T CB -0.053 68.738 68.868 -0.128 0.000 0.884 166 T HN 0.261 nan 8.240 nan 0.000 0.525 167 Y N 2.143 122.376 120.300 -0.112 0.000 2.376 167 Y HA 0.478 5.027 4.550 -0.003 0.000 0.340 167 Y C 0.283 176.039 175.900 -0.240 0.000 0.965 167 Y CA -1.214 56.808 58.100 -0.130 0.000 1.078 167 Y CB 1.060 39.464 38.460 -0.093 0.000 1.193 167 Y HN 0.461 nan 8.280 nan 0.000 0.452 168 L N 5.092 126.259 121.223 -0.095 0.000 2.453 168 L HA 0.213 4.551 4.340 -0.003 0.000 0.261 168 L C -1.362 175.435 176.870 -0.122 0.000 1.179 168 L CA -1.684 52.986 54.840 -0.284 0.000 0.813 168 L CB 1.174 43.059 42.059 -0.291 0.000 1.110 168 L HN 0.456 nan 8.230 nan 0.000 0.466 169 P HA -0.176 nan 4.420 nan 0.000 0.218 169 P C 1.495 178.773 177.300 -0.036 0.000 1.148 169 P CA 1.255 64.344 63.100 -0.019 0.000 0.822 169 P CB 0.157 31.883 31.700 0.044 0.000 0.784 170 S N -0.134 115.541 115.700 -0.042 0.000 2.387 170 S HA -0.137 4.331 4.470 -0.003 0.000 0.226 170 S C 1.648 176.214 174.600 -0.056 0.000 1.026 170 S CA 0.939 59.114 58.200 -0.041 0.000 0.972 170 S CB -1.060 62.117 63.200 -0.038 0.000 0.814 170 S HN 0.233 nan 8.310 nan 0.000 0.477 171 E N 1.555 121.724 120.200 -0.052 0.000 2.502 171 E HA 0.072 4.421 4.350 -0.003 0.000 0.194 171 E C -0.267 176.225 176.600 -0.181 0.000 1.062 171 E CA 0.126 56.505 56.400 -0.036 0.000 0.867 171 E CB -0.154 29.596 29.700 0.083 0.000 0.888 171 E HN 0.515 nan 8.360 nan 0.000 0.510 172 T N 3.503 117.937 114.554 -0.199 0.000 2.867 172 T HA 0.070 4.418 4.350 -0.003 0.000 0.297 172 T C -2.282 172.218 174.700 -0.335 0.000 0.989 172 T CA -1.189 60.705 62.100 -0.343 0.000 1.159 172 T CB 0.259 69.025 68.868 -0.171 0.000 0.928 172 T HN -0.072 nan 8.240 nan 0.000 0.538 173 P HA 0.165 nan 4.420 nan 0.000 0.263 173 P C 0.785 178.010 177.300 -0.125 0.000 1.195 173 P CA -0.112 62.837 63.100 -0.252 0.000 0.762 173 P CB 0.304 31.866 31.700 -0.228 0.000 0.799 174 A N 7.301 130.071 122.820 -0.084 0.000 1.896 174 A HA -0.192 4.126 4.320 -0.003 0.000 0.220 174 A C -0.371 177.188 177.584 -0.043 0.000 1.206 174 A CA 1.984 53.986 52.037 -0.058 0.000 0.647 174 A CB -2.495 16.478 19.000 -0.045 0.000 0.828 174 A HN 0.467 nan 8.150 nan 0.000 0.455 175 P HA -0.082 nan 4.420 nan 0.000 0.226 175 P C 0.822 178.144 177.300 0.036 0.000 1.146 175 P CA 0.903 64.005 63.100 0.004 0.000 0.773 175 P CB -0.078 31.653 31.700 0.051 0.000 0.772 176 L N -2.771 118.496 121.223 0.074 0.000 2.693 176 L HA 0.088 4.426 4.340 -0.003 0.000 0.235 176 L C 1.910 178.856 176.870 0.127 0.000 1.127 176 L CA -0.042 54.931 54.840 0.221 0.000 0.914 176 L CB -0.118 42.105 42.059 0.275 0.000 1.193 176 L HN -0.210 nan 8.230 nan 0.000 0.502 177 V N 0.249 120.162 119.914 -0.001 0.000 2.295 177 V HA -0.287 3.832 4.120 -0.003 0.000 0.246 177 V C 2.592 178.677 176.094 -0.015 0.000 1.049 177 V CA 1.763 64.052 62.300 -0.020 0.000 1.024 177 V CB -0.397 31.398 31.823 -0.046 0.000 0.648 177 V HN 0.413 nan 8.190 nan 0.000 0.447 178 K N -1.145 119.201 120.400 -0.090 0.000 2.057 178 K HA -0.169 4.149 4.320 -0.003 0.000 0.206 178 K C 2.242 178.845 176.600 0.005 0.000 1.050 178 K CA 1.605 57.831 56.287 -0.102 0.000 0.935 178 K CB -0.248 32.124 32.500 -0.213 0.000 0.715 178 K HN 0.468 nan 8.250 nan 0.000 0.439 179 Y N 1.093 121.451 120.300 0.097 0.000 2.145 179 Y HA -0.205 4.343 4.550 -0.002 0.000 0.286 179 Y C 2.543 178.571 175.900 0.212 0.000 1.145 179 Y CA 1.376 59.571 58.100 0.157 0.000 1.148 179 Y CB -0.682 37.884 38.460 0.177 0.000 0.981 179 Y HN 0.104 nan 8.280 nan 0.000 0.507 180 R N 0.763 121.464 120.500 0.336 0.000 2.082 180 R HA -0.215 4.124 4.340 -0.003 0.000 0.234 180 R C 1.989 178.319 176.300 0.050 0.000 1.136 180 R CA 2.244 58.379 56.100 0.058 0.000 0.935 180 R CB -0.326 29.929 30.300 -0.075 0.000 0.842 180 R HN 0.415 nan 8.270 nan 0.000 0.430 181 E N -0.063 120.176 120.200 0.064 0.000 2.118 181 E HA -0.260 4.088 4.350 -0.003 0.000 0.195 181 E C 1.895 178.564 176.600 0.114 0.000 0.992 181 E CA 1.689 58.133 56.400 0.073 0.000 0.804 181 E CB -0.065 29.665 29.700 0.051 0.000 0.741 181 E HN 0.617 nan 8.360 nan 0.000 0.458 182 E N 1.066 121.348 120.200 0.136 0.000 2.158 182 E HA -0.169 4.180 4.350 -0.003 0.000 0.191 182 E C 1.999 178.717 176.600 0.196 0.000 0.982 182 E CA 0.698 57.194 56.400 0.160 0.000 0.823 182 E CB 0.061 29.846 29.700 0.141 0.000 0.766 182 E HN 0.016 nan 8.360 nan 0.000 0.468 183 E N 0.517 120.821 120.200 0.173 0.000 2.058 183 E HA -0.163 4.186 4.350 -0.003 0.000 0.194 183 E C 1.970 178.624 176.600 0.090 0.000 0.997 183 E CA 0.856 57.329 56.400 0.122 0.000 0.801 183 E CB -0.154 29.610 29.700 0.107 0.000 0.746 183 E HN 0.303 nan 8.360 nan 0.000 0.450 184 L N 0.268 121.539 121.223 0.079 0.000 2.046 184 L HA -0.179 4.160 4.340 -0.003 0.000 0.208 184 L C 2.452 179.365 176.870 0.073 0.000 1.077 184 L CA 1.840 56.710 54.840 0.051 0.000 0.747 184 L CB -1.146 40.954 42.059 0.068 0.000 0.896 184 L HN 0.299 nan 8.230 nan 0.000 0.432 185 H N -0.682 118.415 119.070 0.045 0.000 2.352 185 H HA -0.131 4.423 4.556 -0.003 0.000 0.299 185 H C 2.020 177.379 175.328 0.051 0.000 1.097 185 H CA 1.945 58.022 56.048 0.049 0.000 1.311 185 H CB 0.138 29.934 29.762 0.058 0.000 1.377 185 H HN 0.272 nan 8.280 nan 0.000 0.504 186 N N -0.149 118.618 118.700 0.112 0.000 2.331 186 N HA -0.094 4.645 4.740 -0.003 0.000 0.180 186 N C 1.473 177.013 175.510 0.049 0.000 1.019 186 N CA 0.498 53.602 53.050 0.090 0.000 0.881 186 N CB -0.048 38.526 38.487 0.144 0.000 0.972 186 N HN 0.294 nan 8.380 nan 0.000 0.435 187 L N 0.931 122.181 121.223 0.046 0.000 2.240 187 L HA 0.072 4.410 4.340 -0.003 0.000 0.211 187 L C 2.092 178.993 176.870 0.052 0.000 1.106 187 L CA 1.120 56.015 54.840 0.092 0.000 0.793 187 L CB -0.441 41.645 42.059 0.045 0.000 0.927 187 L HN 0.031 nan 8.230 nan 0.000 0.446 188 R N -0.953 119.511 120.500 -0.060 0.000 2.062 188 R HA 0.262 4.600 4.340 -0.003 0.000 0.226 188 R C 1.089 177.329 176.300 -0.099 0.000 1.125 188 R CA 0.702 56.742 56.100 -0.100 0.000 0.966 188 R CB -0.333 29.878 30.300 -0.148 0.000 0.861 188 R HN 0.407 nan 8.270 nan 0.000 0.433 189 G N 1.009 109.718 108.800 -0.152 0.000 2.681 189 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.220 189 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.220 189 G C -0.608 174.212 174.900 -0.134 0.000 1.353 189 G CA 0.046 45.069 45.100 -0.129 0.000 0.872 189 G HN 0.466 nan 8.290 nan 0.000 0.557 190 D N -1.031 119.317 120.400 -0.087 0.000 2.469 190 D HA 0.446 5.084 4.640 -0.003 0.000 0.215 190 D C 1.717 177.992 176.300 -0.042 0.000 1.154 190 D CA 1.178 55.145 54.000 -0.056 0.000 0.832 190 D CB -0.005 40.779 40.800 -0.027 0.000 1.008 190 D HN 2.274 nan 8.370 nan 0.000 0.506 191 G N 0.213 108.979 108.800 -0.057 0.000 2.162 191 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.260 191 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.260 191 G C 0.533 175.398 174.900 -0.058 0.000 0.976 191 G CA 0.898 45.968 45.100 -0.049 0.000 0.655 191 G HN 0.835 nan 8.290 nan 0.000 0.533 192 T N -2.378 112.136 114.554 -0.066 0.000 2.870 192 T HA 0.914 5.263 4.350 -0.003 0.000 0.277 192 T C 0.997 175.633 174.700 -0.106 0.000 1.000 192 T CA 0.345 62.401 62.100 -0.073 0.000 0.982 192 T CB 2.014 70.851 68.868 -0.052 0.000 1.249 192 T HN 2.266 nan 8.240 nan 0.000 0.589 193 G N -0.086 108.651 108.800 -0.104 0.000 2.787 193 G HA2 -0.093 3.865 3.960 -0.003 0.000 0.685 193 G HA3 -0.093 3.865 3.960 -0.003 0.000 0.685 193 G C -0.628 174.163 174.900 -0.181 0.000 1.437 193 G CA -0.315 44.706 45.100 -0.132 0.000 0.872 193 G HN 1.044 nan 8.290 nan 0.000 0.566 194 E N 0.232 120.316 120.200 -0.194 0.000 2.289 194 E HA 0.334 4.683 4.350 -0.003 0.000 0.278 194 E C 0.581 176.951 176.600 -0.384 0.000 1.032 194 E CA -0.803 55.449 56.400 -0.247 0.000 0.854 194 E CB 0.391 29.980 29.700 -0.185 0.000 1.046 194 E HN 0.378 nan 8.360 nan 0.000 0.409 195 R N 3.505 123.673 120.500 -0.554 0.000 2.298 195 R HA 0.191 4.530 4.340 -0.003 0.000 0.310 195 R C -0.333 175.484 176.300 -0.806 0.000 1.068 195 R CA -0.368 55.156 56.100 -0.961 0.000 0.957 195 R CB 0.565 29.829 30.300 -1.725 0.000 1.003 195 R HN 0.301 nan 8.270 nan 0.000 0.454 196 K N 2.030 121.984 120.400 -0.743 0.000 2.098 196 K HA 0.105 4.423 4.320 -0.003 0.000 0.258 196 K C 1.106 177.469 176.600 -0.394 0.000 0.973 196 K CA -0.641 55.261 56.287 -0.642 0.000 0.898 196 K CB 1.124 32.914 32.500 -1.184 0.000 1.057 196 K HN 0.506 nan 8.250 nan 0.000 0.447 197 E N 2.270 122.331 120.200 -0.231 0.000 2.108 197 E HA -0.203 4.145 4.350 -0.003 0.000 0.203 197 E C 0.953 177.419 176.600 -0.224 0.000 1.022 197 E CA 1.794 58.126 56.400 -0.112 0.000 0.823 197 E CB 0.059 29.751 29.700 -0.014 0.000 0.744 197 E HN 0.732 nan 8.360 nan 0.000 0.456 198 W N 1.115 122.229 121.300 -0.311 0.000 2.961 198 W HA 0.158 4.816 4.660 -0.003 0.000 0.240 198 W C -0.043 176.365 176.519 -0.185 0.000 1.305 198 W CA -0.227 56.744 57.345 -0.622 0.000 1.465 198 W CB -0.482 28.576 29.460 -0.669 0.000 1.135 198 W HN -0.092 nan 8.180 nan 0.000 0.688 199 E N 1.417 121.468 120.200 -0.248 0.000 2.313 199 E HA 0.263 4.612 4.350 -0.003 0.000 0.272 199 E C -0.296 176.353 176.600 0.081 0.000 1.038 199 E CA -0.513 55.838 56.400 -0.082 0.000 0.863 199 E CB 1.046 30.533 29.700 -0.354 0.000 1.060 199 E HN -0.091 nan 8.360 nan 0.000 0.402 200 R N 2.599 123.180 120.500 0.135 0.000 3.194 200 R HA 0.341 4.679 4.340 -0.003 0.000 0.306 200 R C -0.793 175.579 176.300 0.120 0.000 1.347 200 R CA -0.135 56.034 56.100 0.115 0.000 1.540 200 R CB 0.061 30.478 30.300 0.195 0.000 1.352 200 R HN 0.384 nan 8.270 nan 0.000 0.621 201 I N 1.080 121.669 120.570 0.031 0.000 2.406 201 I HA 0.294 4.463 4.170 -0.003 0.000 0.290 201 I C -0.818 175.250 176.117 -0.082 0.000 0.999 201 I CA -0.915 60.400 61.300 0.025 0.000 1.124 201 I CB 1.406 39.376 38.000 -0.051 0.000 1.289 201 I HN 0.168 nan 8.210 nan 0.000 0.441 202 Y N 4.721 124.993 120.300 -0.047 0.000 2.342 202 Y HA 0.520 5.069 4.550 -0.002 0.000 0.338 202 Y C -0.016 175.748 175.900 -0.227 0.000 0.965 202 Y CA -0.233 57.794 58.100 -0.121 0.000 1.159 202 Y CB 1.105 39.487 38.460 -0.130 0.000 1.157 202 Y HN 0.492 nan 8.280 nan 0.000 0.486 203 D N 0.790 121.081 120.400 -0.181 0.000 2.838 203 D HA 0.337 4.975 4.640 -0.003 0.000 0.334 203 D C -1.747 174.285 176.300 -0.446 0.000 1.315 203 D CA -0.754 53.060 54.000 -0.309 0.000 0.917 203 D CB 1.327 42.056 40.800 -0.117 0.000 1.435 203 D HN 0.250 nan 8.370 nan 0.000 0.517 204 Y N 0.216 120.491 120.300 -0.043 0.000 2.468 204 Y HA 0.584 5.132 4.550 -0.002 0.000 0.342 204 Y C 0.214 176.073 175.900 -0.067 0.000 1.021 204 Y CA -0.655 57.408 58.100 -0.062 0.000 1.079 204 Y CB 1.778 40.197 38.460 -0.069 0.000 1.226 204 Y HN 0.059 nan 8.280 nan 0.000 0.460 205 D N 0.020 120.468 120.400 0.080 0.000 2.579 205 D HA 0.495 5.134 4.640 -0.003 0.000 0.257 205 D C -1.168 175.141 176.300 0.015 0.000 1.176 205 D CA -0.453 53.562 54.000 0.025 0.000 0.914 205 D CB 2.740 43.519 40.800 -0.035 0.000 1.431 205 D HN 0.340 nan 8.370 nan 0.000 0.454 206 V N -0.163 119.770 119.914 0.031 0.000 2.953 206 V HA 0.319 4.438 4.120 -0.003 0.000 0.304 206 V C 0.245 176.373 176.094 0.056 0.000 1.073 206 V CA -0.430 61.922 62.300 0.087 0.000 1.064 206 V CB 0.297 32.183 31.823 0.105 0.000 1.047 206 V HN 0.460 nan 8.190 nan 0.000 0.478 207 Y N 3.320 123.643 120.300 0.037 0.000 2.619 207 Y HA 0.126 4.675 4.550 -0.003 0.000 0.339 207 Y C 1.379 177.258 175.900 -0.035 0.000 1.224 207 Y CA -0.087 58.014 58.100 0.001 0.000 1.946 207 Y CB -0.752 37.685 38.460 -0.037 0.000 1.957 207 Y HN 0.842 nan 8.280 nan 0.000 0.421 208 N N -0.897 117.846 118.700 0.072 0.000 2.376 208 N HA -0.003 4.735 4.740 -0.003 0.000 0.249 208 N C 0.158 175.678 175.510 0.016 0.000 1.140 208 N CA 0.126 53.199 53.050 0.039 0.000 0.870 208 N CB 0.334 38.836 38.487 0.026 0.000 1.124 208 N HN 0.399 nan 8.380 nan 0.000 0.505 209 D N -0.114 120.302 120.400 0.026 0.000 2.473 209 D HA 0.197 4.836 4.640 -0.003 0.000 0.242 209 D C 1.282 177.586 176.300 0.006 0.000 1.106 209 D CA 0.132 54.134 54.000 0.002 0.000 0.854 209 D CB 0.489 41.279 40.800 -0.016 0.000 1.192 209 D HN 0.194 nan 8.370 nan 0.000 0.503 210 L N -0.124 121.109 121.223 0.017 0.000 2.567 210 L HA 0.394 4.732 4.340 -0.003 0.000 0.225 210 L C 1.282 178.137 176.870 -0.025 0.000 1.119 210 L CA -0.017 54.819 54.840 -0.007 0.000 0.871 210 L CB 0.413 42.459 42.059 -0.021 0.000 1.036 210 L HN -0.066 nan 8.230 nan 0.000 0.459 211 G N -1.346 107.445 108.800 -0.015 0.000 2.568 211 G HA2 0.390 4.348 3.960 -0.003 0.000 0.313 211 G HA3 0.390 4.348 3.960 -0.003 0.000 0.313 211 G C -1.406 173.493 174.900 -0.002 0.000 1.227 211 G CA -0.100 44.998 45.100 -0.004 0.000 0.979 211 G HN -0.106 nan 8.290 nan 0.000 0.486 212 D N 0.120 120.531 120.400 0.019 0.000 2.735 212 D HA 0.280 4.919 4.640 -0.003 0.000 0.291 212 D C -1.800 174.520 176.300 0.032 0.000 1.205 212 D CA -1.333 52.661 54.000 -0.011 0.000 0.777 212 D CB 1.622 42.364 40.800 -0.097 0.000 1.234 212 D HN 0.068 nan 8.370 nan 0.000 0.520 213 P HA 0.074 nan 4.420 nan 0.000 0.245 213 P C 0.619 177.941 177.300 0.037 0.000 1.212 213 P CA 0.341 63.471 63.100 0.050 0.000 0.774 213 P CB 0.723 32.443 31.700 0.033 0.000 0.999 214 D N -0.180 120.229 120.400 0.014 0.000 2.289 214 D HA -0.046 4.592 4.640 -0.003 0.000 0.207 214 D C 1.675 177.976 176.300 0.001 0.000 0.966 214 D CA 0.865 54.866 54.000 0.003 0.000 0.868 214 D CB -0.001 40.792 40.800 -0.012 0.000 0.943 214 D HN -0.028 nan 8.370 nan 0.000 0.514 215 K N -0.022 120.372 120.400 -0.011 0.000 2.305 215 K HA 0.280 4.598 4.320 -0.003 0.000 0.199 215 K C 0.810 177.486 176.600 0.125 0.000 1.047 215 K CA 0.243 56.517 56.287 -0.021 0.000 0.976 215 K CB 0.422 32.776 32.500 -0.244 0.000 0.765 215 K HN 0.163 nan 8.250 nan 0.000 0.474 216 G N -0.408 108.491 108.800 0.166 0.000 2.329 216 G HA2 -0.016 3.943 3.960 -0.003 0.000 0.308 216 G HA3 -0.016 3.943 3.960 -0.003 0.000 0.308 216 G C -0.332 174.634 174.900 0.109 0.000 1.587 216 G CA -0.670 44.516 45.100 0.144 0.000 0.978 216 G HN -0.173 nan 8.290 nan 0.000 0.685 217 E N 0.552 120.777 120.200 0.041 0.000 2.204 217 E HA -0.122 4.226 4.350 -0.003 0.000 0.195 217 E C 2.420 179.011 176.600 -0.016 0.000 0.990 217 E CA 1.287 57.699 56.400 0.020 0.000 0.821 217 E CB -0.084 29.624 29.700 0.014 0.000 0.750 217 E HN 0.644 nan 8.360 nan 0.000 0.477 218 N N -0.005 118.646 118.700 -0.082 0.000 2.573 218 N HA -0.177 4.561 4.740 -0.003 0.000 0.187 218 N C 0.970 176.335 175.510 -0.242 0.000 1.107 218 N CA 0.766 53.717 53.050 -0.166 0.000 0.918 218 N CB -0.276 38.080 38.487 -0.219 0.000 0.966 218 N HN 0.280 nan 8.380 nan 0.000 0.448 219 H N 0.058 119.109 119.070 -0.031 0.000 2.563 219 H HA 0.321 4.875 4.556 -0.003 0.000 0.264 219 H C 0.641 175.945 175.328 -0.039 0.000 0.957 219 H CA 0.141 56.166 56.048 -0.038 0.000 1.173 219 H CB 0.311 30.054 29.762 -0.032 0.000 1.420 219 H HN 0.301 nan 8.280 nan 0.000 0.551 220 A N 2.007 124.866 122.820 0.065 0.000 2.462 220 A HA 0.323 4.642 4.320 -0.003 0.000 0.243 220 A C 0.378 177.963 177.584 0.000 0.000 1.076 220 A CA -0.042 52.015 52.037 0.032 0.000 0.773 220 A CB 0.484 19.502 19.000 0.029 0.000 1.010 220 A HN 0.098 nan 8.150 nan 0.000 0.493 221 R N 1.223 121.718 120.500 -0.010 0.000 2.803 221 R HA 0.608 4.947 4.340 -0.003 0.000 0.276 221 R C -2.781 173.497 176.300 -0.036 0.000 0.978 221 R CA -2.292 53.781 56.100 -0.046 0.000 0.939 221 R CB 0.729 30.986 30.300 -0.071 0.000 1.179 221 R HN 0.582 nan 8.270 nan 0.000 0.472 222 P HA 0.143 nan 4.420 nan 0.000 0.271 222 P C -0.374 176.890 177.300 -0.060 0.000 1.218 222 P CA -0.460 62.619 63.100 -0.035 0.000 0.780 222 P CB 0.518 32.163 31.700 -0.091 0.000 0.901 223 V N 3.660 123.596 119.914 0.036 0.000 2.446 223 V HA 0.004 4.123 4.120 -0.003 0.000 0.276 223 V C 0.632 176.752 176.094 0.042 0.000 1.030 223 V CA 0.083 62.411 62.300 0.048 0.000 1.033 223 V CB -0.515 31.359 31.823 0.085 0.000 0.993 223 V HN 0.292 nan 8.190 nan 0.000 0.477 224 L N 5.940 127.142 121.223 -0.035 0.000 2.261 224 L HA 0.792 5.130 4.340 -0.003 0.000 0.289 224 L C 0.707 177.651 176.870 0.123 0.000 1.059 224 L CA 0.009 54.783 54.840 -0.109 0.000 0.816 224 L CB 0.505 42.158 42.059 -0.677 0.000 1.191 224 L HN 0.886 nan 8.230 nan 0.000 0.431 225 G N 1.209 110.136 108.800 0.211 0.000 2.525 225 G HA2 0.329 4.288 3.960 -0.003 0.000 0.685 225 G HA3 0.329 4.288 3.960 -0.003 0.000 0.685 225 G C 0.229 175.234 174.900 0.175 0.000 1.285 225 G CA -0.283 44.957 45.100 0.233 0.000 0.849 225 G HN 0.994 nan 8.290 nan 0.000 0.653 226 G N -0.672 108.219 108.800 0.153 0.000 2.179 226 G HA2 0.092 4.050 3.960 -0.003 0.000 0.260 226 G HA3 0.092 4.050 3.960 -0.003 0.000 0.260 226 G C 0.244 175.212 174.900 0.114 0.000 0.977 226 G CA 1.228 46.394 45.100 0.110 0.000 0.641 226 G HN 2.633 nan 8.290 nan 0.000 0.533 227 N N -1.771 117.018 118.700 0.149 0.000 2.591 227 N HA 0.540 5.279 4.740 -0.003 0.000 0.263 227 N C 0.139 175.728 175.510 0.133 0.000 1.308 227 N CA -0.313 52.812 53.050 0.126 0.000 0.837 227 N CB 0.802 39.363 38.487 0.124 0.000 1.548 227 N HN -0.172 nan 8.380 nan 0.000 0.493 228 D N -0.354 120.095 120.400 0.081 0.000 2.289 228 D HA -0.032 4.606 4.640 -0.003 0.000 0.207 228 D C 0.784 177.106 176.300 0.036 0.000 0.966 228 D CA 1.122 55.164 54.000 0.070 0.000 0.868 228 D CB 0.011 40.837 40.800 0.044 0.000 0.943 228 D HN 0.610 nan 8.370 nan 0.000 0.514 229 T N 0.090 114.619 114.554 -0.041 0.000 2.852 229 T HA -0.003 4.345 4.350 -0.003 0.000 0.256 229 T C 0.387 174.921 174.700 -0.277 0.000 1.038 229 T CA 0.575 62.523 62.100 -0.253 0.000 1.141 229 T CB 0.131 68.726 68.868 -0.456 0.000 0.869 229 T HN -0.012 nan 8.240 nan 0.000 0.439 230 F N 2.171 122.201 119.950 0.133 0.000 2.523 230 F HA 0.406 4.932 4.527 -0.002 0.000 0.322 230 F C -2.669 173.252 175.800 0.203 0.000 1.361 230 F CA -3.817 54.272 58.000 0.148 0.000 1.151 230 F CB 0.613 39.664 39.000 0.085 0.000 1.391 230 F HN -0.075 nan 8.300 nan 0.000 0.566 231 P HA 0.156 nan 4.420 nan 0.000 0.272 231 P C -1.055 176.595 177.300 0.584 0.000 1.223 231 P CA 0.125 63.514 63.100 0.482 0.000 0.784 231 P CB 1.087 33.087 31.700 0.501 0.000 0.923 232 Y N 1.048 121.427 120.300 0.132 0.000 2.592 232 Y HA 0.338 4.887 4.550 -0.003 0.000 0.334 232 Y C -2.490 173.167 175.900 -0.406 0.000 1.136 232 Y CA -2.322 55.556 58.100 -0.370 0.000 1.042 232 Y CB 1.929 40.258 38.460 -0.218 0.000 1.325 232 Y HN 0.281 nan 8.280 nan 0.000 0.457 233 P HA 0.125 nan 4.420 nan 0.000 0.269 233 P C -0.382 176.840 177.300 -0.129 0.000 1.209 233 P CA -0.157 62.559 63.100 -0.641 0.000 0.776 233 P CB 0.779 31.988 31.700 -0.818 0.000 0.876 234 R N 2.104 122.527 120.500 -0.128 0.000 2.726 234 R HA 0.271 4.609 4.340 -0.003 0.000 0.272 234 R C 0.965 177.293 176.300 0.047 0.000 1.097 234 R CA -0.025 56.101 56.100 0.043 0.000 1.198 234 R CB -0.055 30.307 30.300 0.103 0.000 1.114 234 R HN 0.682 nan 8.270 nan 0.000 0.550 235 R N -1.686 118.785 120.500 -0.048 0.000 2.888 235 R HA 0.585 4.923 4.340 -0.003 0.000 0.264 235 R C -0.127 176.102 176.300 -0.117 0.000 1.045 235 R CA -0.772 55.234 56.100 -0.158 0.000 0.962 235 R CB -0.008 29.975 30.300 -0.528 0.000 1.210 235 R HN 0.590 nan 8.270 nan 0.000 0.479 236 G N 0.822 109.550 108.800 -0.121 0.000 2.353 236 G HA2 0.105 4.063 3.960 -0.003 0.000 0.239 236 G HA3 0.105 4.063 3.960 -0.003 0.000 0.239 236 G C -0.613 174.232 174.900 -0.091 0.000 1.295 236 G CA -0.462 44.567 45.100 -0.119 0.000 0.884 236 G HN 0.527 nan 8.290 nan 0.000 0.537 237 R N 0.931 121.377 120.500 -0.090 0.000 2.438 237 R HA 0.323 4.661 4.340 -0.003 0.000 0.287 237 R C 0.297 176.553 176.300 -0.073 0.000 1.077 237 R CA 0.072 56.123 56.100 -0.082 0.000 1.034 237 R CB 0.373 30.616 30.300 -0.094 0.000 0.993 237 R HN 0.621 nan 8.270 nan 0.000 0.459 238 T N 0.074 114.570 114.554 -0.097 0.000 2.932 238 T HA 0.419 4.767 4.350 -0.003 0.000 0.289 238 T C 0.824 175.408 174.700 -0.194 0.000 1.039 238 T CA -0.767 61.250 62.100 -0.138 0.000 1.024 238 T CB 1.988 70.826 68.868 -0.049 0.000 1.090 238 T HN 0.563 nan 8.240 nan 0.000 0.496 239 G N 0.284 108.927 108.800 -0.262 0.000 3.233 239 G HA2 0.177 4.135 3.960 -0.003 0.000 0.227 239 G HA3 0.177 4.135 3.960 -0.003 0.000 0.227 239 G C 0.552 175.368 174.900 -0.141 0.000 1.175 239 G CA -0.568 44.406 45.100 -0.210 0.000 0.781 239 G HN 0.621 nan 8.290 nan 0.000 0.542 240 R N 0.647 121.079 120.500 -0.113 0.000 2.774 240 R HA 0.270 4.608 4.340 -0.003 0.000 0.269 240 R C 0.562 176.822 176.300 -0.067 0.000 1.068 240 R CA -0.237 55.811 56.100 -0.086 0.000 1.180 240 R CB 0.527 30.786 30.300 -0.068 0.000 1.077 240 R HN 0.325 nan 8.270 nan 0.000 0.513 241 K N 1.186 121.552 120.400 -0.055 0.000 2.355 241 K HA 0.195 4.514 4.320 -0.003 0.000 0.270 241 K C -2.434 174.145 176.600 -0.035 0.000 1.003 241 K CA -1.511 54.750 56.287 -0.043 0.000 0.957 241 K CB 0.125 32.602 32.500 -0.037 0.000 0.939 241 K HN 0.158 nan 8.250 nan 0.000 0.482 242 P HA -0.086 nan 4.420 nan 0.000 0.268 242 P C -0.362 176.927 177.300 -0.018 0.000 1.208 242 P CA 0.014 63.102 63.100 -0.020 0.000 0.777 242 P CB 0.404 32.095 31.700 -0.015 0.000 0.875 243 T N -0.066 114.480 114.554 -0.014 0.000 2.856 243 T HA 0.104 4.452 4.350 -0.003 0.000 0.306 243 T C 1.288 175.983 174.700 -0.008 0.000 1.062 243 T CA -0.188 61.905 62.100 -0.012 0.000 1.083 243 T CB 0.463 69.326 68.868 -0.008 0.000 0.984 243 T HN 0.266 nan 8.240 nan 0.000 0.542 244 R N 0.866 121.361 120.500 -0.007 0.000 2.092 244 R HA -0.031 4.308 4.340 -0.003 0.000 0.231 244 R C 2.311 178.611 176.300 0.001 0.000 1.119 244 R CA 1.230 57.328 56.100 -0.004 0.000 0.970 244 R CB -0.253 30.044 30.300 -0.005 0.000 0.864 244 R HN 0.510 nan 8.270 nan 0.000 0.440 245 K N 0.476 120.878 120.400 0.004 0.000 2.116 245 K HA -0.044 4.275 4.320 -0.003 0.000 0.203 245 K C -0.205 176.402 176.600 0.011 0.000 1.052 245 K CA 0.910 57.203 56.287 0.009 0.000 0.952 245 K CB 0.141 32.649 32.500 0.014 0.000 0.729 245 K HN -0.042 nan 8.250 nan 0.000 0.446 246 D N -0.957 119.449 120.400 0.010 0.000 2.542 246 D HA 0.185 4.823 4.640 -0.003 0.000 0.252 246 D C -2.246 174.059 176.300 0.009 0.000 1.222 246 D CA -2.340 51.667 54.000 0.013 0.000 0.895 246 D CB 1.645 42.456 40.800 0.018 0.000 1.207 246 D HN -0.151 nan 8.370 nan 0.000 0.558 247 P HA -0.034 nan 4.420 nan 0.000 0.230 247 P C 0.495 177.799 177.300 0.006 0.000 1.158 247 P CA 0.465 63.568 63.100 0.004 0.000 0.769 247 P CB 0.443 32.145 31.700 0.004 0.000 0.807 248 N N -0.841 117.866 118.700 0.013 0.000 2.336 248 N HA 0.064 4.803 4.740 -0.003 0.000 0.189 248 N C 0.111 175.630 175.510 0.016 0.000 1.113 248 N CA 0.347 53.408 53.050 0.017 0.000 0.858 248 N CB 0.255 38.759 38.487 0.028 0.000 0.970 248 N HN 0.069 nan 8.380 nan 0.000 0.471 249 S N -0.109 115.597 115.700 0.010 0.000 2.578 249 S HA 0.276 4.744 4.470 -0.003 0.000 0.301 249 S C -0.203 174.393 174.600 -0.006 0.000 1.091 249 S CA -0.745 57.459 58.200 0.006 0.000 1.032 249 S CB 2.705 65.909 63.200 0.007 0.000 1.064 249 S HN 0.109 nan 8.310 nan 0.000 0.508 250 E N 1.529 121.721 120.200 -0.013 0.000 2.216 250 E HA 0.354 4.702 4.350 -0.003 0.000 0.279 250 E C -0.238 176.347 176.600 -0.025 0.000 0.997 250 E CA -0.607 55.779 56.400 -0.024 0.000 0.817 250 E CB 0.857 30.536 29.700 -0.034 0.000 1.096 250 E HN 0.695 nan 8.360 nan 0.000 0.393 251 S N 4.333 120.016 115.700 -0.029 0.000 2.563 251 S HA 0.124 4.592 4.470 -0.003 0.000 0.284 251 S C 0.258 174.837 174.600 -0.034 0.000 1.331 251 S CA -0.547 57.635 58.200 -0.030 0.000 1.047 251 S CB 0.732 63.913 63.200 -0.031 0.000 0.859 251 S HN 0.431 nan 8.310 nan 0.000 0.514 252 R N 1.153 121.632 120.500 -0.036 0.000 2.459 252 R HA 0.614 4.952 4.340 -0.003 0.000 0.281 252 R C 0.057 176.335 176.300 -0.037 0.000 1.050 252 R CA -0.298 55.779 56.100 -0.039 0.000 1.055 252 R CB 1.450 31.721 30.300 -0.048 0.000 1.045 252 R HN 0.791 nan 8.270 nan 0.000 0.495 253 S N -0.078 115.602 115.700 -0.034 0.000 2.579 253 S HA 0.228 4.696 4.470 -0.003 0.000 0.272 253 S C 0.278 174.861 174.600 -0.027 0.000 1.141 253 S CA -0.716 57.466 58.200 -0.030 0.000 0.843 253 S CB 1.581 64.766 63.200 -0.026 0.000 1.122 253 S HN 0.674 nan 8.310 nan 0.000 0.468 254 N N 0.760 119.445 118.700 -0.025 0.000 2.457 254 N HA 0.097 4.835 4.740 -0.003 0.000 0.180 254 N C -0.684 174.817 175.510 -0.014 0.000 1.050 254 N CA 0.587 53.622 53.050 -0.024 0.000 0.906 254 N CB 0.231 38.703 38.487 -0.024 0.000 0.968 254 N HN 0.482 nan 8.380 nan 0.000 0.445 255 D N 0.950 121.345 120.400 -0.009 0.000 2.462 255 D HA 0.155 4.793 4.640 -0.003 0.000 0.249 255 D C -0.987 175.319 176.300 0.010 0.000 1.117 255 D CA -0.111 53.890 54.000 0.002 0.000 0.900 255 D CB 1.743 42.545 40.800 0.003 0.000 1.039 255 D HN -0.178 nan 8.370 nan 0.000 0.516 256 V N 3.748 123.670 119.914 0.013 0.000 2.364 256 V HA 0.095 4.214 4.120 -0.003 0.000 0.272 256 V C -0.007 176.107 176.094 0.033 0.000 1.036 256 V CA -0.840 61.473 62.300 0.023 0.000 0.880 256 V CB 0.662 32.492 31.823 0.011 0.000 0.991 256 V HN 0.377 nan 8.190 nan 0.000 0.460 257 Y N 7.612 127.860 120.300 -0.086 0.000 2.411 257 Y HA 0.548 5.097 4.550 -0.003 0.000 0.333 257 Y C -0.298 175.534 175.900 -0.113 0.000 1.186 257 Y CA -0.481 57.550 58.100 -0.115 0.000 1.381 257 Y CB 0.682 39.047 38.460 -0.159 0.000 1.273 257 Y HN 0.539 nan 8.280 nan 0.000 0.546 258 L N 4.276 124.991 121.223 -0.846 0.000 2.424 258 L HA 0.647 4.985 4.340 -0.003 0.000 0.258 258 L C -3.139 172.972 176.870 -1.266 0.000 0.995 258 L CA -2.602 51.747 54.840 -0.818 0.000 0.821 258 L CB 0.924 42.793 42.059 -0.315 0.000 1.383 258 L HN 0.445 nan 8.230 nan 0.000 0.410 259 P HA 0.091 nan 4.420 nan 0.000 0.260 259 P C 0.532 177.624 177.300 -0.347 0.000 1.172 259 P CA 0.106 62.779 63.100 -0.710 0.000 0.760 259 P CB 0.605 31.675 31.700 -1.049 0.000 0.773 260 R N 3.994 124.380 120.500 -0.190 0.000 2.119 260 R HA -0.203 4.135 4.340 -0.003 0.000 0.246 260 R C 0.992 177.359 176.300 0.111 0.000 1.146 260 R CA 2.030 58.105 56.100 -0.041 0.000 0.962 260 R CB -1.143 29.203 30.300 0.076 0.000 0.863 260 R HN 0.424 nan 8.270 nan 0.000 0.442 261 D N 0.252 120.774 120.400 0.204 0.000 2.371 261 D HA -0.076 4.562 4.640 -0.003 0.000 0.221 261 D C 0.997 177.358 176.300 0.101 0.000 0.986 261 D CA 0.553 54.713 54.000 0.268 0.000 0.899 261 D CB 0.040 41.029 40.800 0.315 0.000 0.902 261 D HN 0.349 nan 8.370 nan 0.000 0.530 262 E N 0.174 120.449 120.200 0.125 0.000 2.481 262 E HA 0.094 4.442 4.350 -0.003 0.000 0.195 262 E C 0.488 177.238 176.600 0.248 0.000 1.047 262 E CA 0.063 56.595 56.400 0.220 0.000 0.867 262 E CB 0.351 30.151 29.700 0.168 0.000 0.858 262 E HN 0.098 nan 8.360 nan 0.000 0.513 263 A N 1.096 123.975 122.820 0.099 0.000 2.260 263 A HA 0.512 4.831 4.320 -0.003 0.000 0.314 263 A C -0.825 176.817 177.584 0.097 0.000 1.257 263 A CA -0.458 51.675 52.037 0.159 0.000 0.871 263 A CB 0.035 19.076 19.000 0.069 0.000 1.166 263 A HN -0.064 nan 8.150 nan 0.000 0.522 264 F N 1.941 121.922 119.950 0.051 0.000 2.410 264 F HA 0.536 5.061 4.527 -0.003 0.000 0.349 264 F C 1.180 176.787 175.800 -0.322 0.000 1.117 264 F CA 0.035 57.967 58.000 -0.113 0.000 1.104 264 F CB 1.868 40.766 39.000 -0.170 0.000 1.122 264 F HN 0.685 nan 8.300 nan 0.000 0.483 265 G N 2.078 110.756 108.800 -0.204 0.000 2.547 265 G HA2 0.460 4.419 3.960 -0.003 0.000 0.291 265 G HA3 0.460 4.419 3.960 -0.003 0.000 0.291 265 G C -1.020 173.471 174.900 -0.682 0.000 1.211 265 G CA -0.287 44.717 45.100 -0.161 0.000 0.950 265 G HN 0.654 nan 8.290 nan 0.000 0.504 266 H N -0.726 118.229 119.070 -0.191 0.000 3.037 266 H HA 0.258 4.813 4.556 -0.003 0.000 0.355 266 H C -0.041 175.268 175.328 -0.030 0.000 1.263 266 H CA -0.634 55.231 56.048 -0.305 0.000 1.129 266 H CB 2.169 31.441 29.762 -0.818 0.000 1.861 266 H HN 0.301 nan 8.280 nan 0.000 0.546 267 L N 0.651 121.941 121.223 0.111 0.000 2.221 267 L HA 0.169 4.508 4.340 -0.003 0.000 0.202 267 L C 0.501 177.449 176.870 0.131 0.000 1.074 267 L CA 1.469 56.378 54.840 0.114 0.000 0.795 267 L CB 0.015 42.114 42.059 0.067 0.000 0.960 267 L HN 0.337 nan 8.230 nan 0.000 0.458 268 K N -1.055 119.408 120.400 0.105 0.000 2.172 268 K HA 0.150 4.468 4.320 -0.003 0.000 0.276 268 K C 1.311 178.006 176.600 0.158 0.000 1.013 268 K CA 0.435 56.780 56.287 0.096 0.000 0.913 268 K CB 1.573 34.100 32.500 0.046 0.000 1.055 268 K HN 0.045 nan 8.250 nan 0.000 0.461 269 S N 1.179 116.985 115.700 0.176 0.000 2.406 269 S HA -0.137 4.332 4.470 -0.003 0.000 0.228 269 S C 1.672 176.381 174.600 0.182 0.000 1.020 269 S CA 1.569 59.915 58.200 0.243 0.000 0.965 269 S CB -0.187 63.072 63.200 0.098 0.000 0.798 269 S HN 0.633 nan 8.310 nan 0.000 0.488 270 S N 0.942 116.694 115.700 0.085 0.000 2.469 270 S HA -0.046 4.422 4.470 -0.003 0.000 0.238 270 S C 1.041 175.643 174.600 0.002 0.000 0.998 270 S CA 1.036 59.263 58.200 0.044 0.000 0.957 270 S CB -0.508 62.705 63.200 0.020 0.000 0.764 270 S HN 0.494 nan 8.310 nan 0.000 0.514 271 D N 0.498 120.861 120.400 -0.061 0.000 2.349 271 D HA 0.207 4.845 4.640 -0.003 0.000 0.215 271 D C -0.451 175.524 176.300 -0.541 0.000 1.016 271 D CA -0.015 53.812 54.000 -0.289 0.000 0.870 271 D CB -0.289 40.289 40.800 -0.370 0.000 0.917 271 D HN 0.440 nan 8.370 nan 0.000 0.524 272 F N 1.347 121.144 119.950 -0.255 0.000 2.679 272 F HA 0.118 4.644 4.527 -0.002 0.000 0.351 272 F C 1.609 177.400 175.800 -0.015 0.000 1.279 272 F CA -0.140 57.773 58.000 -0.145 0.000 1.227 272 F CB -0.146 38.842 39.000 -0.020 0.000 1.623 272 F HN -0.131 nan 8.300 nan 0.000 0.666 273 L N 0.251 121.512 121.223 0.063 0.000 2.156 273 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 273 L C 2.583 179.550 176.870 0.162 0.000 1.095 273 L CA 1.356 56.258 54.840 0.103 0.000 0.770 273 L CB -0.932 41.162 42.059 0.058 0.000 0.914 273 L HN 0.529 nan 8.230 nan 0.000 0.439 274 T N -2.830 111.844 114.554 0.201 0.000 2.788 274 T HA -0.314 4.035 4.350 -0.003 0.000 0.268 274 T C 1.838 176.665 174.700 0.212 0.000 1.044 274 T CA 1.313 63.532 62.100 0.198 0.000 1.139 274 T CB -0.741 68.254 68.868 0.211 0.000 0.867 274 T HN 0.383 nan 8.240 nan 0.000 0.454 275 Y N 2.289 122.675 120.300 0.144 0.000 2.224 275 Y HA 0.084 4.632 4.550 -0.003 0.000 0.289 275 Y C 2.661 178.601 175.900 0.066 0.000 1.146 275 Y CA 1.092 59.245 58.100 0.089 0.000 1.182 275 Y CB -0.738 37.757 38.460 0.059 0.000 0.983 275 Y HN 0.283 nan 8.280 nan 0.000 0.524 276 G N 0.302 109.283 108.800 0.301 0.000 2.418 276 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.217 276 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.217 276 G C 1.418 176.368 174.900 0.084 0.000 1.158 276 G CA 1.057 46.265 45.100 0.180 0.000 0.771 276 G HN 0.341 nan 8.290 nan 0.000 0.545 277 L N 0.856 122.126 121.223 0.078 0.000 2.093 277 L HA 0.068 4.407 4.340 -0.003 0.000 0.208 277 L C 2.652 179.527 176.870 0.008 0.000 1.085 277 L CA 1.688 56.555 54.840 0.046 0.000 0.755 277 L CB -0.642 41.453 42.059 0.061 0.000 0.904 277 L HN 0.312 nan 8.230 nan 0.000 0.435 278 K N -1.439 118.946 120.400 -0.025 0.000 2.103 278 K HA -0.122 4.196 4.320 -0.003 0.000 0.204 278 K C 2.254 178.781 176.600 -0.123 0.000 1.052 278 K CA 1.337 57.570 56.287 -0.089 0.000 0.945 278 K CB -0.002 32.414 32.500 -0.140 0.000 0.722 278 K HN 0.126 nan 8.250 nan 0.000 0.443 279 S N 0.447 116.058 115.700 -0.149 0.000 2.383 279 S HA -0.096 4.373 4.470 -0.003 0.000 0.229 279 S C 1.840 176.445 174.600 0.008 0.000 1.030 279 S CA 1.304 59.451 58.200 -0.088 0.000 1.002 279 S CB -0.170 63.008 63.200 -0.035 0.000 0.829 279 S HN 0.260 nan 8.310 nan 0.000 0.467 280 V N 0.575 120.511 119.914 0.037 0.000 2.343 280 V HA -0.104 4.014 4.120 -0.003 0.000 0.247 280 V C 2.381 178.503 176.094 0.047 0.000 1.051 280 V CA 2.022 64.366 62.300 0.073 0.000 1.036 280 V CB -0.859 31.006 31.823 0.070 0.000 0.654 280 V HN 0.395 nan 8.190 nan 0.000 0.451 281 S N -1.282 114.426 115.700 0.014 0.000 2.446 281 S HA -0.055 4.414 4.470 -0.003 0.000 0.225 281 S C 1.911 176.513 174.600 0.003 0.000 1.016 281 S CA 0.797 59.001 58.200 0.006 0.000 0.943 281 S CB 0.006 63.198 63.200 -0.013 0.000 0.786 281 S HN 0.664 nan 8.310 nan 0.000 0.508 282 Q N -0.211 119.581 119.800 -0.015 0.000 2.378 282 Q HA 0.276 4.615 4.340 -0.003 0.000 0.229 282 Q C 1.067 177.063 176.000 -0.008 0.000 0.882 282 Q CA 0.212 56.001 55.803 -0.023 0.000 0.936 282 Q CB 0.358 29.061 28.738 -0.060 0.000 1.092 282 Q HN 0.414 nan 8.270 nan 0.000 0.535 283 N N -0.901 117.803 118.700 0.006 0.000 2.529 283 N HA 0.031 4.769 4.740 -0.003 0.000 0.231 283 N C 1.657 177.198 175.510 0.052 0.000 1.072 283 N CA 0.500 53.564 53.050 0.023 0.000 0.854 283 N CB 0.780 39.278 38.487 0.018 0.000 1.465 283 N HN -0.070 nan 8.380 nan 0.000 0.452 284 V N 2.821 122.781 119.914 0.077 0.000 2.256 284 V HA -0.089 4.030 4.120 -0.003 0.000 0.240 284 V C 2.542 178.709 176.094 0.122 0.000 1.036 284 V CA 0.952 63.316 62.300 0.106 0.000 1.008 284 V CB -0.727 31.197 31.823 0.169 0.000 0.648 284 V HN 0.142 nan 8.190 nan 0.000 0.453 285 L N 1.047 122.346 121.223 0.127 0.000 2.077 285 L HA -0.248 4.091 4.340 -0.003 0.000 0.231 285 L C 0.018 177.016 176.870 0.213 0.000 1.100 285 L CA 2.816 57.766 54.840 0.183 0.000 0.819 285 L CB -1.312 40.825 42.059 0.130 0.000 0.913 285 L HN 0.340 nan 8.230 nan 0.000 0.446 286 P HA -0.142 nan 4.420 nan 0.000 0.222 286 P C 1.976 179.319 177.300 0.073 0.000 1.153 286 P CA 1.326 64.474 63.100 0.079 0.000 0.798 286 P CB -0.064 31.662 31.700 0.043 0.000 0.796 287 L N -1.473 119.798 121.223 0.079 0.000 2.240 287 L HA -0.052 4.287 4.340 -0.003 0.000 0.211 287 L C 2.257 179.188 176.870 0.101 0.000 1.106 287 L CA 0.783 55.659 54.840 0.060 0.000 0.793 287 L CB -0.657 41.422 42.059 0.033 0.000 0.927 287 L HN -0.011 nan 8.230 nan 0.000 0.446 288 L N -0.209 121.122 121.223 0.180 0.000 2.072 288 L HA -0.190 4.149 4.340 -0.003 0.000 0.205 288 L C 2.507 179.594 176.870 0.362 0.000 1.079 288 L CA 1.552 56.580 54.840 0.314 0.000 0.752 288 L CB -0.724 41.584 42.059 0.415 0.000 0.906 288 L HN 0.234 nan 8.230 nan 0.000 0.436 289 Q N -1.120 118.790 119.800 0.184 0.000 2.045 289 Q HA -0.258 4.081 4.340 -0.003 0.000 0.206 289 Q C 2.410 178.386 176.000 -0.041 0.000 0.991 289 Q CA 2.535 58.220 55.803 -0.198 0.000 0.851 289 Q CB -0.297 28.344 28.738 -0.162 0.000 0.911 289 Q HN 0.427 nan 8.270 nan 0.000 0.418 290 S N -0.627 115.092 115.700 0.030 0.000 2.393 290 S HA -0.330 4.138 4.470 -0.003 0.000 0.235 290 S C 1.858 176.534 174.600 0.127 0.000 1.061 290 S CA 1.687 59.925 58.200 0.064 0.000 1.129 290 S CB -0.723 62.513 63.200 0.060 0.000 1.011 290 S HN 0.640 nan 8.310 nan 0.000 0.436 291 A N -0.446 122.464 122.820 0.151 0.000 2.019 291 A HA -0.007 4.311 4.320 -0.003 0.000 0.219 291 A C 1.867 179.484 177.584 0.056 0.000 1.164 291 A CA 1.448 53.586 52.037 0.167 0.000 0.644 291 A CB -0.736 18.308 19.000 0.075 0.000 0.805 291 A HN 0.556 nan 8.150 nan 0.000 0.449 292 F N 0.250 120.190 119.950 -0.018 0.000 2.149 292 F HA -0.056 4.470 4.527 -0.002 0.000 0.294 292 F C 2.114 177.851 175.800 -0.105 0.000 1.095 292 F CA 1.539 59.489 58.000 -0.082 0.000 1.276 292 F CB -0.269 38.620 39.000 -0.185 0.000 1.023 292 F HN 0.159 nan 8.300 nan 0.000 0.480 293 D N 0.452 120.893 120.400 0.069 0.000 2.097 293 D HA -0.062 4.577 4.640 -0.003 0.000 0.197 293 D C 1.277 177.561 176.300 -0.027 0.000 0.984 293 D CA 0.917 54.911 54.000 -0.010 0.000 0.826 293 D CB -0.483 40.291 40.800 -0.044 0.000 0.973 293 D HN 0.082 nan 8.370 nan 0.000 0.460 294 L N 0.451 121.672 121.223 -0.005 0.000 2.464 294 L HA 0.145 4.483 4.340 -0.003 0.000 0.224 294 L C 0.755 177.488 176.870 -0.229 0.000 1.219 294 L CA -0.202 54.592 54.840 -0.077 0.000 0.831 294 L CB 0.127 42.225 42.059 0.065 0.000 1.284 294 L HN -0.144 nan 8.230 nan 0.000 0.522 295 N N -0.257 118.126 118.700 -0.528 0.000 2.990 295 N HA 0.210 4.948 4.740 -0.003 0.000 0.288 295 N C -0.061 175.108 175.510 -0.568 0.000 1.624 295 N CA 0.007 52.786 53.050 -0.452 0.000 0.961 295 N CB 0.600 38.909 38.487 -0.298 0.000 1.259 295 N HN 0.412 nan 8.380 nan 0.000 0.489 296 F N -0.157 119.714 119.950 -0.130 0.000 2.656 296 F HA 0.126 4.652 4.527 -0.001 0.000 0.291 296 F C 1.117 176.803 175.800 -0.190 0.000 1.122 296 F CA 0.258 58.177 58.000 -0.135 0.000 1.427 296 F CB 0.444 39.378 39.000 -0.111 0.000 1.125 296 F HN -0.089 nan 8.300 nan 0.000 0.583 297 T N -1.112 113.337 114.554 -0.175 0.000 2.909 297 T HA 0.427 4.775 4.350 -0.003 0.000 0.299 297 T C -2.893 171.602 174.700 -0.342 0.000 1.073 297 T CA -2.273 59.650 62.100 -0.294 0.000 0.999 297 T CB 1.999 70.536 68.868 -0.551 0.000 1.098 297 T HN -0.362 nan 8.240 nan 0.000 0.477 298 P HA 0.070 nan 4.420 nan 0.000 0.264 298 P C 0.636 177.844 177.300 -0.153 0.000 1.179 298 P CA -0.241 62.769 63.100 -0.150 0.000 0.763 298 P CB 0.783 32.436 31.700 -0.079 0.000 0.806 299 R N 0.997 121.492 120.500 -0.008 0.000 2.115 299 R HA 0.041 4.380 4.340 -0.003 0.000 0.226 299 R C 0.811 177.186 176.300 0.125 0.000 1.100 299 R CA 1.206 57.423 56.100 0.195 0.000 0.980 299 R CB 0.051 30.422 30.300 0.118 0.000 0.875 299 R HN 0.599 nan 8.270 nan 0.000 0.445 300 E N 0.099 120.298 120.200 -0.001 0.000 2.299 300 E HA 0.286 4.635 4.350 -0.003 0.000 0.265 300 E C -0.779 175.769 176.600 -0.088 0.000 0.911 300 E CA -0.953 55.409 56.400 -0.062 0.000 0.789 300 E CB 1.148 30.859 29.700 0.018 0.000 1.246 300 E HN -0.181 nan 8.360 nan 0.000 0.427 301 F N 1.347 121.348 119.950 0.086 0.000 2.443 301 F HA 0.095 4.621 4.527 -0.002 0.000 0.353 301 F C 1.464 177.315 175.800 0.084 0.000 1.101 301 F CA -0.031 58.017 58.000 0.080 0.000 1.226 301 F CB 0.452 39.500 39.000 0.079 0.000 1.140 301 F HN 0.300 nan 8.300 nan 0.000 0.557 302 D N -0.165 120.401 120.400 0.276 0.000 2.380 302 D HA 0.047 4.685 4.640 -0.003 0.000 0.212 302 D C 0.516 176.911 176.300 0.158 0.000 1.021 302 D CA 0.745 54.849 54.000 0.173 0.000 0.884 302 D CB 0.424 41.292 40.800 0.114 0.000 1.001 302 D HN 0.445 nan 8.370 nan 0.000 0.506 303 S N -1.519 114.295 115.700 0.190 0.000 2.671 303 S HA 0.322 4.790 4.470 -0.003 0.000 0.277 303 S C 0.163 174.937 174.600 0.289 0.000 1.165 303 S CA -0.640 57.657 58.200 0.162 0.000 0.822 303 S CB 0.563 63.825 63.200 0.105 0.000 1.150 303 S HN -0.207 nan 8.310 nan 0.000 0.479 304 F N 1.683 121.680 119.950 0.078 0.000 2.325 304 F HA 0.095 4.620 4.527 -0.003 0.000 0.299 304 F C 1.595 177.482 175.800 0.146 0.000 1.090 304 F CA 0.743 58.797 58.000 0.091 0.000 1.392 304 F CB -1.285 37.820 39.000 0.175 0.000 1.053 304 F HN 0.639 nan 8.300 nan 0.000 0.521 305 D N -0.270 120.331 120.400 0.336 0.000 2.178 305 D HA -0.155 4.484 4.640 -0.003 0.000 0.201 305 D C 1.936 178.333 176.300 0.161 0.000 0.980 305 D CA 1.068 55.220 54.000 0.254 0.000 0.842 305 D CB -0.418 40.481 40.800 0.166 0.000 0.948 305 D HN 0.332 nan 8.370 nan 0.000 0.472 306 E N 0.291 120.566 120.200 0.124 0.000 2.106 306 E HA -0.105 4.243 4.350 -0.003 0.000 0.192 306 E C 2.103 178.657 176.600 -0.076 0.000 0.984 306 E CA 0.566 57.028 56.400 0.103 0.000 0.806 306 E CB 0.111 29.947 29.700 0.227 0.000 0.750 306 E HN 0.166 nan 8.360 nan 0.000 0.458 307 V N 1.287 120.983 119.914 -0.363 0.000 2.358 307 V HA -0.236 3.882 4.120 -0.003 0.000 0.246 307 V C 2.095 177.883 176.094 -0.510 0.000 1.047 307 V CA 1.678 63.552 62.300 -0.710 0.000 1.035 307 V CB -0.619 30.704 31.823 -0.833 0.000 0.658 307 V HN 0.346 nan 8.190 nan 0.000 0.452 308 H N 0.453 119.448 119.070 -0.125 0.000 2.457 308 H HA -0.054 4.500 4.556 -0.003 0.000 0.294 308 H C 2.382 177.663 175.328 -0.078 0.000 1.064 308 H CA 1.412 57.482 56.048 0.037 0.000 1.330 308 H CB -0.430 29.412 29.762 0.133 0.000 1.395 308 H HN 0.505 nan 8.280 nan 0.000 0.541 309 G N 0.584 109.382 108.800 -0.004 0.000 2.559 309 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.216 309 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.216 309 G C 1.796 176.646 174.900 -0.083 0.000 1.126 309 G CA 0.013 45.112 45.100 -0.002 0.000 0.778 309 G HN 0.288 nan 8.290 nan 0.000 0.543 310 L N -0.972 120.065 121.223 -0.311 0.000 2.201 310 L HA -0.014 4.325 4.340 -0.003 0.000 0.212 310 L C 2.221 178.973 176.870 -0.195 0.000 1.105 310 L CA 0.780 55.458 54.840 -0.270 0.000 0.775 310 L CB -0.269 41.526 42.059 -0.442 0.000 0.913 310 L HN 0.352 nan 8.230 nan 0.000 0.440 311 Y N -1.810 118.612 120.300 0.204 0.000 2.509 311 Y HA 0.020 4.569 4.550 -0.002 0.000 0.270 311 Y C 2.610 178.598 175.900 0.146 0.000 1.103 311 Y CA 0.368 58.588 58.100 0.201 0.000 1.278 311 Y CB -0.073 38.487 38.460 0.167 0.000 1.087 311 Y HN 0.150 nan 8.280 nan 0.000 0.542 312 S N 0.057 115.866 115.700 0.183 0.000 2.566 312 S HA 0.164 4.633 4.470 -0.003 0.000 0.166 312 S C 2.138 176.793 174.600 0.091 0.000 0.811 312 S CA 0.549 58.832 58.200 0.138 0.000 0.940 312 S CB -0.837 62.440 63.200 0.127 0.000 0.768 312 S HN 0.263 nan 8.310 nan 0.000 0.534 313 G N 0.446 109.287 108.800 0.068 0.000 2.484 313 G HA2 0.422 4.380 3.960 -0.003 0.000 0.218 313 G HA3 0.422 4.380 3.960 -0.003 0.000 0.218 313 G C 1.057 175.981 174.900 0.041 0.000 1.130 313 G CA 0.412 45.542 45.100 0.049 0.000 0.784 313 G HN 1.503 nan 8.290 nan 0.000 0.543 314 G N -0.503 108.325 108.800 0.047 0.000 2.782 314 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.228 314 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.228 314 G C -0.168 174.759 174.900 0.045 0.000 1.372 314 G CA -0.203 44.926 45.100 0.048 0.000 0.862 314 G HN 0.801 nan 8.290 nan 0.000 0.547 315 I N 0.866 121.465 120.570 0.048 0.000 2.308 315 I HA 0.334 4.503 4.170 -0.003 0.000 0.293 315 I C 1.021 177.130 176.117 -0.013 0.000 1.078 315 I CA -0.690 60.632 61.300 0.037 0.000 1.292 315 I CB 0.202 38.253 38.000 0.085 0.000 1.423 315 I HN 0.547 nan 8.210 nan 0.000 0.493 316 K N 7.431 127.824 120.400 -0.011 0.000 2.419 316 K HA 0.126 4.444 4.320 -0.003 0.000 0.282 316 K C -1.421 175.155 176.600 -0.040 0.000 1.056 316 K CA -0.038 56.236 56.287 -0.023 0.000 1.035 316 K CB 0.379 32.873 32.500 -0.010 0.000 0.921 316 K HN 0.462 nan 8.250 nan 0.000 0.472 317 L N 7.080 128.270 121.223 -0.055 0.000 2.388 317 L HA 0.527 4.865 4.340 -0.003 0.000 0.264 317 L C -2.344 174.468 176.870 -0.096 0.000 0.998 317 L CA -2.495 52.300 54.840 -0.076 0.000 0.817 317 L CB 1.966 43.970 42.059 -0.091 0.000 1.338 317 L HN 0.595 nan 8.230 nan 0.000 0.414 318 P HA 0.095 nan 4.420 nan 0.000 0.271 318 P C 0.597 177.801 177.300 -0.159 0.000 1.218 318 P CA -0.058 62.922 63.100 -0.200 0.000 0.780 318 P CB 0.387 31.832 31.700 -0.425 0.000 0.901 319 T N -0.972 113.504 114.554 -0.130 0.000 2.720 319 T HA -0.243 4.105 4.350 -0.003 0.000 0.268 319 T C 1.349 175.988 174.700 -0.102 0.000 1.037 319 T CA 1.933 63.975 62.100 -0.097 0.000 1.144 319 T CB -1.051 67.775 68.868 -0.071 0.000 0.864 319 T HN 0.266 nan 8.240 nan 0.000 0.444 320 D N 1.666 121.989 120.400 -0.128 0.000 2.355 320 D HA -0.197 4.442 4.640 -0.003 0.000 0.192 320 D C 1.907 178.139 176.300 -0.112 0.000 1.014 320 D CA 2.511 56.434 54.000 -0.128 0.000 0.862 320 D CB -0.490 40.195 40.800 -0.192 0.000 0.986 320 D HN 0.712 nan 8.370 nan 0.000 0.456 321 I N -1.693 118.794 120.570 -0.139 0.000 2.761 321 I HA 0.029 4.197 4.170 -0.003 0.000 0.261 321 I C 1.958 178.022 176.117 -0.088 0.000 1.198 321 I CA 0.756 61.995 61.300 -0.102 0.000 1.482 321 I CB -0.119 37.819 38.000 -0.103 0.000 1.100 321 I HN 0.034 nan 8.210 nan 0.000 0.445 322 I N 0.727 121.238 120.570 -0.098 0.000 2.761 322 I HA -0.121 4.048 4.170 -0.003 0.000 0.261 322 I C 2.149 178.228 176.117 -0.064 0.000 1.198 322 I CA 1.093 62.338 61.300 -0.091 0.000 1.482 322 I CB -0.138 37.806 38.000 -0.094 0.000 1.100 322 I HN 0.209 nan 8.210 nan 0.000 0.445 323 S N 0.187 115.853 115.700 -0.058 0.000 2.515 323 S HA -0.039 4.430 4.470 -0.003 0.000 0.231 323 S C 1.541 176.126 174.600 -0.025 0.000 0.987 323 S CA 0.790 58.967 58.200 -0.038 0.000 0.936 323 S CB -0.166 63.010 63.200 -0.040 0.000 0.766 323 S HN 0.472 nan 8.310 nan 0.000 0.528 324 K N 0.749 121.132 120.400 -0.028 0.000 2.402 324 K HA 0.325 4.643 4.320 -0.003 0.000 0.204 324 K C 1.280 177.882 176.600 0.004 0.000 1.056 324 K CA 0.124 56.405 56.287 -0.009 0.000 1.069 324 K CB 0.359 32.853 32.500 -0.011 0.000 0.888 324 K HN 0.442 nan 8.250 nan 0.000 0.546 325 I N -2.343 118.220 120.570 -0.012 0.000 4.057 325 I HA 0.142 4.310 4.170 -0.003 0.000 0.334 325 I C 1.770 177.911 176.117 0.039 0.000 1.308 325 I CA 0.236 61.541 61.300 0.008 0.000 1.125 325 I CB 0.504 38.472 38.000 -0.052 0.000 1.034 325 I HN -0.070 nan 8.210 nan 0.000 0.401 326 S N 2.010 117.719 115.700 0.015 0.000 2.517 326 S HA 0.294 4.763 4.470 -0.003 0.000 0.214 326 S C -0.392 174.233 174.600 0.041 0.000 0.991 326 S CA -0.045 58.174 58.200 0.033 0.000 0.906 326 S CB -0.897 62.302 63.200 -0.001 0.000 0.789 326 S HN 0.428 nan 8.310 nan 0.000 0.513 327 P HA 0.358 nan 4.420 nan 0.000 0.266 327 P C -0.272 177.061 177.300 0.055 0.000 1.381 327 P CA -0.222 62.901 63.100 0.038 0.000 0.940 327 P CB -0.065 31.651 31.700 0.025 0.000 1.435 328 L N 1.438 122.708 121.223 0.078 0.000 2.418 328 L HA 0.118 4.457 4.340 -0.003 0.000 0.274 328 L C -0.890 176.043 176.870 0.105 0.000 1.135 328 L CA -1.583 53.321 54.840 0.107 0.000 0.870 328 L CB 0.221 42.358 42.059 0.131 0.000 1.154 328 L HN -0.161 nan 8.230 nan 0.000 0.462 329 P HA -0.273 nan 4.420 nan 0.000 0.218 329 P C 1.592 178.923 177.300 0.053 0.000 1.132 329 P CA 1.283 64.411 63.100 0.047 0.000 0.968 329 P CB 0.228 31.913 31.700 -0.024 0.000 0.783 330 V N -2.050 117.919 119.914 0.092 0.000 2.535 330 V HA -0.098 4.021 4.120 -0.003 0.000 0.246 330 V C 2.278 178.400 176.094 0.047 0.000 1.045 330 V CA 1.085 63.436 62.300 0.085 0.000 1.058 330 V CB -1.018 30.891 31.823 0.143 0.000 0.689 330 V HN 0.007 nan 8.190 nan 0.000 0.461 331 L N 0.819 122.081 121.223 0.065 0.000 2.362 331 L HA -0.093 4.245 4.340 -0.003 0.000 0.219 331 L C 2.305 179.183 176.870 0.014 0.000 1.134 331 L CA 1.638 56.487 54.840 0.015 0.000 0.807 331 L CB -1.271 40.856 42.059 0.115 0.000 0.927 331 L HN 0.438 nan 8.230 nan 0.000 0.447 332 K N 0.736 121.165 120.400 0.050 0.000 2.113 332 K HA -0.260 4.058 4.320 -0.003 0.000 0.208 332 K C 1.964 178.569 176.600 0.009 0.000 1.047 332 K CA 2.013 58.328 56.287 0.047 0.000 0.928 332 K CB -0.091 32.434 32.500 0.043 0.000 0.716 332 K HN 0.369 nan 8.250 nan 0.000 0.446 333 E N 0.501 120.687 120.200 -0.023 0.000 2.230 333 E HA -0.076 4.273 4.350 -0.003 0.000 0.192 333 E C 1.615 178.149 176.600 -0.109 0.000 0.987 333 E CA 1.069 57.442 56.400 -0.045 0.000 0.841 333 E CB -0.244 29.439 29.700 -0.030 0.000 0.783 333 E HN 0.628 nan 8.360 nan 0.000 0.481 334 I N -2.468 117.982 120.570 -0.200 0.000 3.603 334 I HA 0.339 4.508 4.170 -0.003 0.000 0.297 334 I C -0.466 175.320 176.117 -0.550 0.000 1.269 334 I CA -0.157 60.912 61.300 -0.385 0.000 1.361 334 I CB 0.142 37.867 38.000 -0.457 0.000 1.063 334 I HN -0.194 nan 8.210 nan 0.000 0.448 335 F N 1.775 121.663 119.950 -0.104 0.000 2.482 335 F HA 0.671 5.197 4.527 -0.002 0.000 0.331 335 F C 0.175 175.910 175.800 -0.109 0.000 1.115 335 F CA -1.020 56.884 58.000 -0.159 0.000 0.955 335 F CB 1.405 40.307 39.000 -0.162 0.000 1.136 335 F HN -0.219 nan 8.300 nan 0.000 0.452 336 R N 0.866 121.429 120.500 0.106 0.000 2.312 336 R HA 0.643 4.982 4.340 -0.003 0.000 0.311 336 R C -0.785 175.528 176.300 0.022 0.000 1.004 336 R CA -0.468 55.660 56.100 0.047 0.000 0.902 336 R CB 1.129 31.451 30.300 0.036 0.000 1.073 336 R HN 0.505 nan 8.270 nan 0.000 0.457 337 T N 1.695 116.258 114.554 0.016 0.000 2.864 337 T HA 0.033 4.382 4.350 -0.003 0.000 0.310 337 T C 0.500 175.200 174.700 -0.000 0.000 1.040 337 T CA -0.695 61.402 62.100 -0.005 0.000 0.977 337 T CB 1.084 69.948 68.868 -0.008 0.000 0.976 337 T HN 0.724 nan 8.240 nan 0.000 0.459 338 D N 2.911 123.309 120.400 -0.002 0.000 2.218 338 D HA 0.056 4.694 4.640 -0.003 0.000 0.204 338 D C 1.443 177.743 176.300 -0.001 0.000 0.976 338 D CA 1.629 55.631 54.000 0.003 0.000 0.853 338 D CB 0.222 41.026 40.800 0.006 0.000 0.939 338 D HN 0.692 nan 8.370 nan 0.000 0.481 339 G N -0.971 107.824 108.800 -0.008 0.000 2.953 339 G HA2 -0.000 3.958 3.960 -0.003 0.000 0.109 339 G HA3 -0.000 3.958 3.960 -0.003 0.000 0.109 339 G C 0.579 175.468 174.900 -0.018 0.000 1.058 339 G CA 0.237 45.331 45.100 -0.010 0.000 1.189 339 G HN 0.212 nan 8.290 nan 0.000 0.428 340 E N 0.103 120.289 120.200 -0.022 0.000 2.513 340 E HA 0.259 4.607 4.350 -0.003 0.000 0.225 340 E C 0.585 177.160 176.600 -0.043 0.000 1.019 340 E CA -0.355 56.025 56.400 -0.033 0.000 1.041 340 E CB 0.251 29.933 29.700 -0.031 0.000 2.093 340 E HN 0.210 nan 8.360 nan 0.000 0.551 341 Q N 0.861 120.637 119.800 -0.039 0.000 2.871 341 Q HA 0.195 4.534 4.340 -0.003 0.000 0.218 341 Q C -1.104 174.872 176.000 -0.041 0.000 1.204 341 Q CA -0.002 55.775 55.803 -0.043 0.000 0.922 341 Q CB -0.020 28.699 28.738 -0.032 0.000 1.751 341 Q HN 0.116 nan 8.270 nan 0.000 0.476 342 A N 1.588 124.375 122.820 -0.054 0.000 2.491 342 A HA 0.524 4.842 4.320 -0.003 0.000 0.293 342 A C -1.589 175.938 177.584 -0.094 0.000 1.047 342 A CA -0.658 51.347 52.037 -0.053 0.000 0.735 342 A CB 1.185 20.168 19.000 -0.028 0.000 1.281 342 A HN 0.356 nan 8.150 nan 0.000 0.398 343 L N 3.137 124.287 121.223 -0.123 0.000 2.401 343 L HA 0.530 4.869 4.340 -0.003 0.000 0.263 343 L C -0.503 176.238 176.870 -0.216 0.000 1.004 343 L CA -0.068 54.626 54.840 -0.243 0.000 0.881 343 L CB 0.886 42.717 42.059 -0.380 0.000 1.219 343 L HN 0.636 nan 8.230 nan 0.000 0.441 344 K N 4.006 124.320 120.400 -0.143 0.000 2.123 344 K HA 0.544 4.862 4.320 -0.003 0.000 0.259 344 K C -1.153 175.384 176.600 -0.105 0.000 0.960 344 K CA -0.583 55.678 56.287 -0.044 0.000 0.872 344 K CB 1.691 34.220 32.500 0.049 0.000 1.079 344 K HN 0.186 nan 8.250 nan 0.000 0.440 345 F N 1.538 121.634 119.950 0.243 0.000 2.458 345 F HA 0.334 4.860 4.527 -0.002 0.000 0.330 345 F C -2.032 173.970 175.800 0.337 0.000 1.082 345 F CA -2.561 55.635 58.000 0.327 0.000 0.995 345 F CB 1.245 40.525 39.000 0.467 0.000 1.170 345 F HN 0.298 nan 8.300 nan 0.000 0.478 346 P HA 0.119 nan 4.420 nan 0.000 0.271 346 P C -2.583 174.917 177.300 0.334 0.000 1.216 346 P CA -1.163 62.086 63.100 0.247 0.000 0.776 346 P CB -0.078 31.651 31.700 0.048 0.000 0.881 347 P HA 0.039 nan 4.420 nan 0.000 0.256 347 P C -2.361 174.900 177.300 -0.065 0.000 1.173 347 P CA -0.551 62.525 63.100 -0.039 0.000 0.768 347 P CB -0.970 30.732 31.700 0.003 0.000 0.758 348 P HA 0.122 nan 4.420 nan 0.000 0.276 348 P C 1.001 178.134 177.300 -0.278 0.000 1.230 348 P CA -0.155 62.793 63.100 -0.254 0.000 0.776 348 P CB 0.636 31.956 31.700 -0.633 0.000 0.888 349 K N 2.124 122.360 120.400 -0.274 0.000 2.281 349 K HA -0.119 4.199 4.320 -0.003 0.000 0.203 349 K C 1.549 177.932 176.600 -0.363 0.000 1.046 349 K CA 0.838 56.931 56.287 -0.324 0.000 0.938 349 K CB -0.314 31.922 32.500 -0.439 0.000 0.737 349 K HN 0.164 nan 8.250 nan 0.000 0.458 350 V N 1.488 121.152 119.914 -0.418 0.000 2.759 350 V HA -0.174 3.944 4.120 -0.003 0.000 0.256 350 V C 1.518 177.530 176.094 -0.138 0.000 1.080 350 V CA 1.650 63.777 62.300 -0.288 0.000 1.101 350 V CB -0.204 31.464 31.823 -0.259 0.000 0.698 350 V HN 0.413 nan 8.190 nan 0.000 0.477 351 I N -2.923 117.552 120.570 -0.159 0.000 4.018 351 I HA 0.184 4.353 4.170 -0.003 0.000 0.337 351 I C 1.754 177.834 176.117 -0.063 0.000 1.327 351 I CA 0.639 61.900 61.300 -0.066 0.000 1.100 351 I CB -0.199 37.783 38.000 -0.030 0.000 1.025 351 I HN 0.137 nan 8.210 nan 0.000 0.396 352 Q N 0.807 120.552 119.800 -0.091 0.000 2.291 352 Q HA -0.006 4.333 4.340 -0.003 0.000 0.205 352 Q C 1.910 177.890 176.000 -0.035 0.000 0.970 352 Q CA 1.234 57.002 55.803 -0.059 0.000 0.876 352 Q CB 0.119 28.818 28.738 -0.066 0.000 0.935 352 Q HN 0.572 nan 8.270 nan 0.000 0.455 353 V N -0.941 118.953 119.914 -0.032 0.000 2.484 353 V HA 0.040 4.158 4.120 -0.003 0.000 0.236 353 V C 0.788 176.877 176.094 -0.009 0.000 1.062 353 V CA 0.538 62.829 62.300 -0.015 0.000 1.081 353 V CB 0.946 32.763 31.823 -0.009 0.000 0.751 353 V HN -0.017 nan 8.190 nan 0.000 0.484 354 S N -0.862 114.839 115.700 0.000 0.000 2.513 354 S HA 0.405 4.873 4.470 -0.003 0.000 0.299 354 S C 0.487 175.110 174.600 0.038 0.000 1.087 354 S CA -0.667 57.538 58.200 0.008 0.000 1.012 354 S CB 1.543 64.749 63.200 0.010 0.000 1.044 354 S HN 0.184 nan 8.310 nan 0.000 0.485 355 K N 1.487 121.897 120.400 0.017 0.000 2.356 355 K HA 0.091 4.410 4.320 -0.003 0.000 0.195 355 K C 1.615 178.315 176.600 0.168 0.000 1.037 355 K CA 0.753 57.060 56.287 0.033 0.000 1.014 355 K CB 0.291 32.682 32.500 -0.182 0.000 0.815 355 K HN 0.664 nan 8.250 nan 0.000 0.507 356 S N -0.490 115.235 115.700 0.042 0.000 2.665 356 S HA 0.162 4.630 4.470 -0.003 0.000 0.240 356 S C 2.210 176.657 174.600 -0.255 0.000 1.081 356 S CA 0.386 58.521 58.200 -0.109 0.000 0.887 356 S CB 0.168 63.313 63.200 -0.092 0.000 0.805 356 S HN 0.090 nan 8.310 nan 0.000 0.486 357 A N 2.802 125.572 122.820 -0.083 0.000 2.104 357 A HA -0.131 4.187 4.320 -0.003 0.000 0.223 357 A C 1.987 179.566 177.584 -0.009 0.000 1.164 357 A CA 1.687 53.696 52.037 -0.046 0.000 0.659 357 A CB -1.637 17.376 19.000 0.022 0.000 0.808 357 A HN 0.967 nan 8.150 nan 0.000 0.465 358 W N -0.772 120.528 121.300 -0.001 0.000 2.363 358 W HA -0.146 4.512 4.660 -0.002 0.000 0.296 358 W C 1.490 178.011 176.519 0.002 0.000 1.212 358 W CA 1.223 58.569 57.345 0.002 0.000 1.260 358 W CB -1.031 28.408 29.460 -0.034 0.000 1.131 358 W HN 0.308 nan 8.180 nan 0.000 0.530 359 M N 1.936 120.955 119.600 -0.967 0.000 2.632 359 M HA -0.026 4.452 4.480 -0.003 0.000 0.256 359 M C 0.965 177.064 176.300 -0.335 0.000 1.080 359 M CA 1.278 56.028 55.300 -0.916 0.000 1.084 359 M CB -0.907 31.043 32.600 -1.083 0.000 1.439 359 M HN -0.100 nan 8.290 nan 0.000 0.509 360 T N -2.414 112.043 114.554 -0.162 0.000 2.899 360 T HA 0.084 4.433 4.350 -0.003 0.000 0.295 360 T C 0.604 175.349 174.700 0.075 0.000 1.033 360 T CA -0.682 61.400 62.100 -0.031 0.000 1.084 360 T CB 1.315 70.185 68.868 0.004 0.000 0.979 360 T HN 0.034 nan 8.240 nan 0.000 0.532 361 D N 0.293 120.773 120.400 0.133 0.000 2.178 361 D HA -0.093 4.546 4.640 -0.003 0.000 0.202 361 D C 1.869 178.324 176.300 0.259 0.000 0.974 361 D CA 1.160 55.312 54.000 0.252 0.000 0.841 361 D CB -0.159 40.815 40.800 0.290 0.000 0.953 361 D HN 0.911 nan 8.370 nan 0.000 0.478 362 E N 0.530 120.828 120.200 0.164 0.000 2.058 362 E HA -0.248 4.101 4.350 -0.003 0.000 0.194 362 E C 1.767 178.445 176.600 0.129 0.000 0.997 362 E CA 1.157 57.633 56.400 0.127 0.000 0.801 362 E CB 0.103 29.854 29.700 0.084 0.000 0.746 362 E HN 0.019 nan 8.360 nan 0.000 0.450 363 E N -0.051 120.235 120.200 0.144 0.000 2.106 363 E HA -0.178 4.171 4.350 -0.003 0.000 0.192 363 E C 1.671 178.386 176.600 0.192 0.000 0.984 363 E CA 1.027 57.522 56.400 0.158 0.000 0.806 363 E CB -0.479 29.325 29.700 0.173 0.000 0.750 363 E HN 0.371 nan 8.360 nan 0.000 0.458 364 F N 0.673 120.662 119.950 0.065 0.000 2.069 364 F HA -0.129 4.396 4.527 -0.003 0.000 0.298 364 F C 2.035 177.851 175.800 0.027 0.000 1.113 364 F CA 1.927 59.957 58.000 0.049 0.000 1.214 364 F CB -0.881 38.148 39.000 0.048 0.000 0.978 364 F HN 0.097 nan 8.300 nan 0.000 0.474 365 A N 0.530 123.345 122.820 -0.009 0.000 1.898 365 A HA -0.157 4.162 4.320 -0.003 0.000 0.216 365 A C 2.446 179.931 177.584 -0.165 0.000 1.181 365 A CA 1.490 53.434 52.037 -0.154 0.000 0.620 365 A CB -0.871 18.158 19.000 0.048 0.000 0.819 365 A HN 0.458 nan 8.150 nan 0.000 0.442 366 R N 0.006 120.466 120.500 -0.066 0.000 2.120 366 R HA -0.120 4.218 4.340 -0.003 0.000 0.234 366 R C 1.518 177.759 176.300 -0.100 0.000 1.123 366 R CA 1.615 57.674 56.100 -0.068 0.000 0.975 366 R CB -0.220 30.085 30.300 0.008 0.000 0.866 366 R HN 0.646 nan 8.270 nan 0.000 0.446 367 E N -0.222 119.907 120.200 -0.118 0.000 2.482 367 E HA -0.088 4.261 4.350 -0.003 0.000 0.196 367 E C 1.629 178.095 176.600 -0.223 0.000 1.047 367 E CA 0.531 56.823 56.400 -0.179 0.000 0.869 367 E CB 0.135 29.708 29.700 -0.213 0.000 0.836 367 E HN 0.444 nan 8.360 nan 0.000 0.520 368 M N -0.259 119.197 119.600 -0.239 0.000 2.447 368 M HA -0.010 4.469 4.480 -0.003 0.000 0.264 368 M C 1.798 177.956 176.300 -0.237 0.000 1.095 368 M CA 0.873 56.030 55.300 -0.238 0.000 1.125 368 M CB 0.268 32.699 32.600 -0.282 0.000 1.389 368 M HN 0.117 nan 8.290 nan 0.000 0.459 369 L N -0.934 120.141 121.223 -0.247 0.000 2.416 369 L HA 0.203 4.542 4.340 -0.003 0.000 0.216 369 L C 1.519 178.383 176.870 -0.010 0.000 1.098 369 L CA 0.289 54.979 54.840 -0.250 0.000 0.840 369 L CB 0.046 41.926 42.059 -0.297 0.000 0.981 369 L HN 0.231 nan 8.230 nan 0.000 0.462 370 A N -0.736 122.046 122.820 -0.063 0.000 2.554 370 A HA 0.521 4.839 4.320 -0.003 0.000 0.266 370 A C 0.530 178.202 177.584 0.146 0.000 0.938 370 A CA 0.224 52.233 52.037 -0.047 0.000 1.045 370 A CB -0.125 18.845 19.000 -0.051 0.000 1.198 370 A HN 0.236 nan 8.150 nan 0.000 0.528 371 G N -1.182 107.558 108.800 -0.100 0.000 2.857 371 G HA2 0.417 4.375 3.960 -0.003 0.000 0.217 371 G HA3 0.417 4.375 3.960 -0.003 0.000 0.217 371 G C 1.028 175.761 174.900 -0.277 0.000 1.357 371 G CA 0.437 45.233 45.100 -0.507 0.000 1.033 371 G HN 0.452 nan 8.290 nan 0.000 0.571 372 V N -0.034 119.602 119.914 -0.462 0.000 2.527 372 V HA -0.099 4.020 4.120 -0.003 0.000 0.255 372 V C 0.723 176.645 176.094 -0.286 0.000 1.081 372 V CA 2.307 64.440 62.300 -0.278 0.000 1.092 372 V CB -0.363 31.219 31.823 -0.402 0.000 0.673 372 V HN 0.574 nan 8.190 nan 0.000 0.470 373 N N -0.424 118.145 118.700 -0.219 0.000 2.725 373 N HA 0.308 5.047 4.740 -0.003 0.000 0.248 373 N C -2.523 172.927 175.510 -0.100 0.000 1.402 373 N CA -1.245 51.766 53.050 -0.064 0.000 0.766 373 N CB 1.576 40.067 38.487 0.007 0.000 1.223 373 N HN 0.213 nan 8.380 nan 0.000 0.515 374 P HA 0.287 nan 4.420 nan 0.000 0.262 374 P C -0.447 176.771 177.300 -0.136 0.000 1.651 374 P CA 0.179 63.175 63.100 -0.174 0.000 1.119 374 P CB -0.009 31.565 31.700 -0.210 0.000 1.552 375 N N -0.915 117.719 118.700 -0.109 0.000 2.143 375 N HA 0.126 4.864 4.740 -0.003 0.000 0.222 375 N C 1.018 176.578 175.510 0.084 0.000 1.264 375 N CA -0.144 52.900 53.050 -0.009 0.000 0.897 375 N CB 0.344 38.811 38.487 -0.033 0.000 1.092 375 N HN -0.129 nan 8.380 nan 0.000 0.516 376 L N 1.014 122.251 121.223 0.023 0.000 2.362 376 L HA 0.426 4.764 4.340 -0.003 0.000 0.204 376 L C 0.650 177.489 176.870 -0.052 0.000 1.060 376 L CA 0.289 55.108 54.840 -0.036 0.000 0.827 376 L CB -0.061 41.929 42.059 -0.116 0.000 1.027 376 L HN 0.151 nan 8.230 nan 0.000 0.474 377 I N 0.640 121.176 120.570 -0.056 0.000 2.880 377 I HA -0.121 4.047 4.170 -0.003 0.000 0.296 377 I C 0.315 176.453 176.117 0.034 0.000 1.220 377 I CA 0.400 61.671 61.300 -0.048 0.000 1.435 377 I CB 0.310 38.227 38.000 -0.137 0.000 1.339 377 I HN 0.186 nan 8.210 nan 0.000 0.583 378 R N 5.602 126.147 120.500 0.075 0.000 2.740 378 R HA 0.392 4.730 4.340 -0.003 0.000 0.282 378 R C -1.337 175.067 176.300 0.173 0.000 0.969 378 R CA -0.562 55.596 56.100 0.096 0.000 0.918 378 R CB 1.618 31.945 30.300 0.045 0.000 1.175 378 R HN 0.774 nan 8.270 nan 0.000 0.464 379 C N 5.031 124.419 119.300 0.148 0.000 2.576 379 C HA 0.355 4.813 4.460 -0.003 0.000 0.401 379 C C -0.009 174.932 174.990 -0.082 0.000 1.314 379 C CA -0.643 58.368 59.018 -0.012 0.000 1.855 379 C CB -0.645 27.070 27.740 -0.042 0.000 2.537 379 C HN 0.694 nan 8.230 nan 0.000 0.578 380 L N 7.496 128.628 121.223 -0.152 0.000 2.369 380 L HA 0.327 4.666 4.340 -0.003 0.000 0.279 380 L C 0.906 177.746 176.870 -0.049 0.000 1.108 380 L CA 0.903 55.716 54.840 -0.045 0.000 0.852 380 L CB 0.292 42.360 42.059 0.016 0.000 1.169 380 L HN 0.668 nan 8.230 nan 0.000 0.452 381 K N 2.205 122.600 120.400 -0.007 0.000 2.370 381 K HA 0.218 4.537 4.320 -0.003 0.000 0.194 381 K C -0.194 176.422 176.600 0.027 0.000 1.070 381 K CA 0.284 56.567 56.287 -0.007 0.000 0.998 381 K CB 0.178 32.671 32.500 -0.011 0.000 0.911 381 K HN 0.832 nan 8.250 nan 0.000 0.533 382 D N -1.515 118.921 120.400 0.060 0.000 2.636 382 D HA 0.391 5.029 4.640 -0.003 0.000 0.275 382 D C -1.063 175.353 176.300 0.193 0.000 1.130 382 D CA -0.714 53.343 54.000 0.095 0.000 1.031 382 D CB 1.018 41.849 40.800 0.052 0.000 1.451 382 D HN -0.176 nan 8.370 nan 0.000 0.505 383 F N -0.339 119.610 119.950 -0.001 0.000 2.604 383 F HA 0.498 5.023 4.527 -0.003 0.000 0.316 383 F C -2.580 173.226 175.800 0.010 0.000 1.136 383 F CA -1.441 56.563 58.000 0.007 0.000 0.989 383 F CB 1.695 40.698 39.000 0.005 0.000 1.258 383 F HN 0.146 nan 8.300 nan 0.000 0.451 384 P HA 0.368 nan 4.420 nan 0.000 0.274 384 P C -2.792 174.243 177.300 -0.441 0.000 1.237 384 P CA -1.271 61.214 63.100 -1.025 0.000 0.793 384 P CB 0.096 31.379 31.700 -0.695 0.000 0.977 385 P HA 0.148 nan 4.420 nan 0.000 0.268 385 P C -0.503 176.730 177.300 -0.113 0.000 1.204 385 P CA 0.181 63.206 63.100 -0.126 0.000 0.768 385 P CB 0.533 32.197 31.700 -0.060 0.000 0.842 386 R N 1.043 121.503 120.500 -0.067 0.000 2.720 386 R HA 0.680 5.019 4.340 -0.003 0.000 0.272 386 R C 0.135 176.404 176.300 -0.051 0.000 0.991 386 R CA -0.876 55.189 56.100 -0.058 0.000 1.010 386 R CB 0.976 31.252 30.300 -0.039 0.000 1.141 386 R HN 0.295 nan 8.270 nan 0.000 0.494 387 S N 0.008 115.674 115.700 -0.057 0.000 2.585 387 S HA 0.183 4.651 4.470 -0.003 0.000 0.277 387 S C 0.483 175.053 174.600 -0.051 0.000 1.241 387 S CA -0.559 57.606 58.200 -0.058 0.000 1.041 387 S CB 0.860 64.007 63.200 -0.090 0.000 0.987 387 S HN 0.450 nan 8.310 nan 0.000 0.512 388 K N 2.361 122.744 120.400 -0.028 0.000 2.361 388 K HA 0.290 4.609 4.320 -0.003 0.000 0.196 388 K C 0.447 177.016 176.600 -0.051 0.000 1.039 388 K CA 0.207 56.479 56.287 -0.025 0.000 1.001 388 K CB -0.518 31.986 32.500 0.006 0.000 0.795 388 K HN 0.616 nan 8.250 nan 0.000 0.495 389 L N 1.419 122.590 121.223 -0.087 0.000 2.529 389 L HA -0.160 4.178 4.340 -0.003 0.000 0.287 389 L C 1.383 178.145 176.870 -0.180 0.000 1.241 389 L CA 0.162 54.913 54.840 -0.149 0.000 0.857 389 L CB 0.222 42.107 42.059 -0.290 0.000 1.113 389 L HN 0.118 nan 8.230 nan 0.000 0.504 390 D N 0.094 120.410 120.400 -0.140 0.000 2.373 390 D HA -0.063 4.576 4.640 -0.003 0.000 0.265 390 D C 1.495 177.726 176.300 -0.116 0.000 1.316 390 D CA 0.613 54.549 54.000 -0.106 0.000 1.005 390 D CB 0.336 41.099 40.800 -0.062 0.000 0.936 390 D HN 0.414 nan 8.370 nan 0.000 0.299 391 S N -0.571 115.081 115.700 -0.080 0.000 2.593 391 S HA 0.029 4.497 4.470 -0.003 0.000 0.217 391 S C -0.074 174.511 174.600 -0.026 0.000 0.966 391 S CA -0.158 58.012 58.200 -0.050 0.000 0.914 391 S CB -0.231 62.950 63.200 -0.031 0.000 0.776 391 S HN 0.278 nan 8.310 nan 0.000 0.523 392 Q N 1.732 121.503 119.800 -0.049 0.000 2.288 392 Q HA 0.171 4.510 4.340 -0.003 0.000 0.258 392 Q C 0.508 176.511 176.000 0.004 0.000 0.957 392 Q CA -0.279 55.556 55.803 0.053 0.000 0.919 392 Q CB 0.809 29.621 28.738 0.123 0.000 1.185 392 Q HN 0.207 nan 8.270 nan 0.000 0.408 393 V N 1.418 121.455 119.914 0.204 0.000 3.070 393 V HA 0.001 4.120 4.120 -0.003 0.000 0.359 393 V C 0.033 176.304 176.094 0.295 0.000 1.438 393 V CA 0.327 62.720 62.300 0.156 0.000 1.571 393 V CB -2.207 29.678 31.823 0.104 0.000 1.246 393 V HN 0.804 nan 8.190 nan 0.000 0.463 394 Y N -1.620 118.715 120.300 0.059 0.000 2.610 394 Y HA 0.651 5.200 4.550 -0.003 0.000 0.254 394 Y C 1.841 177.743 175.900 0.003 0.000 1.110 394 Y CA -0.101 58.040 58.100 0.069 0.000 1.238 394 Y CB 0.042 38.542 38.460 0.067 0.000 1.322 394 Y HN 0.173 nan 8.280 nan 0.000 0.547 395 G N 0.258 108.956 108.800 -0.170 0.000 2.939 395 G HA2 -0.084 3.874 3.960 -0.003 0.000 0.210 395 G HA3 -0.084 3.874 3.960 -0.003 0.000 0.210 395 G C 0.918 175.771 174.900 -0.078 0.000 1.160 395 G CA 0.684 45.709 45.100 -0.125 0.000 0.770 395 G HN 0.413 nan 8.290 nan 0.000 0.543 396 D N -0.564 119.789 120.400 -0.079 0.000 2.338 396 D HA 0.048 4.687 4.640 -0.003 0.000 0.224 396 D C 1.027 177.263 176.300 -0.106 0.000 0.967 396 D CA 0.146 54.078 54.000 -0.114 0.000 0.896 396 D CB 0.648 41.342 40.800 -0.176 0.000 1.028 396 D HN 0.394 nan 8.370 nan 0.000 0.493 397 H N -0.444 118.651 119.070 0.041 0.000 3.014 397 H HA 0.218 4.772 4.556 -0.003 0.000 0.152 397 H C 0.601 175.939 175.328 0.017 0.000 1.504 397 H CA 0.715 56.787 56.048 0.040 0.000 1.589 397 H CB 0.533 30.336 29.762 0.069 0.000 1.313 397 H HN 0.025 nan 8.280 nan 0.000 0.770 398 T N -2.512 112.145 114.554 0.171 0.000 2.663 398 T HA 0.135 4.483 4.350 -0.003 0.000 0.297 398 T C -0.521 174.153 174.700 -0.043 0.000 1.505 398 T CA -0.761 61.351 62.100 0.020 0.000 1.024 398 T CB 0.444 69.284 68.868 -0.047 0.000 1.865 398 T HN 0.473 nan 8.240 nan 0.000 0.453 399 S N -0.184 115.446 115.700 -0.117 0.000 2.592 399 S HA 0.248 4.716 4.470 -0.003 0.000 0.271 399 S C 0.521 175.051 174.600 -0.116 0.000 1.326 399 S CA -0.390 57.735 58.200 -0.124 0.000 1.024 399 S CB 0.594 63.706 63.200 -0.147 0.000 0.921 399 S HN 0.605 nan 8.310 nan 0.000 0.527 400 Q N 2.083 121.843 119.800 -0.067 0.000 2.319 400 Q HA 0.263 4.601 4.340 -0.003 0.000 0.209 400 Q C 0.056 176.091 176.000 0.058 0.000 0.884 400 Q CA -0.041 55.742 55.803 -0.034 0.000 0.938 400 Q CB 0.162 28.877 28.738 -0.040 0.000 1.098 400 Q HN 0.709 nan 8.270 nan 0.000 0.517 401 I N 1.548 122.159 120.570 0.068 0.000 2.775 401 I HA -0.084 4.085 4.170 -0.003 0.000 0.290 401 I C 0.601 176.901 176.117 0.304 0.000 1.203 401 I CA 0.909 62.362 61.300 0.256 0.000 1.433 401 I CB 0.510 38.635 38.000 0.209 0.000 1.354 401 I HN -0.095 nan 8.210 nan 0.000 0.579 402 T N 4.642 119.507 114.554 0.518 0.000 2.887 402 T HA 0.283 4.631 4.350 -0.003 0.000 0.292 402 T C 0.821 175.713 174.700 0.322 0.000 1.087 402 T CA -0.747 61.527 62.100 0.289 0.000 1.009 402 T CB 1.671 70.488 68.868 -0.084 0.000 1.203 402 T HN 0.550 nan 8.240 nan 0.000 0.518 403 K N 0.628 121.156 120.400 0.214 0.000 2.148 403 K HA -0.073 4.245 4.320 -0.003 0.000 0.204 403 K C 1.612 178.182 176.600 -0.050 0.000 1.050 403 K CA 1.368 57.665 56.287 0.016 0.000 0.942 403 K CB 0.078 32.576 32.500 -0.004 0.000 0.724 403 K HN 0.457 nan 8.250 nan 0.000 0.446 404 E N -0.095 120.058 120.200 -0.078 0.000 2.152 404 E HA -0.106 4.243 4.350 -0.003 0.000 0.192 404 E C 1.600 178.154 176.600 -0.077 0.000 0.983 404 E CA 1.067 57.399 56.400 -0.113 0.000 0.818 404 E CB -0.105 29.499 29.700 -0.161 0.000 0.758 404 E HN 0.452 nan 8.360 nan 0.000 0.467 405 H N -0.437 118.631 119.070 -0.004 0.000 2.389 405 H HA 0.027 4.581 4.556 -0.002 0.000 0.299 405 H C 1.508 176.813 175.328 -0.038 0.000 1.081 405 H CA 0.842 56.885 56.048 -0.009 0.000 1.345 405 H CB 0.144 29.928 29.762 0.038 0.000 1.393 405 H HN 0.068 nan 8.280 nan 0.000 0.520 406 L N 0.780 122.045 121.223 0.071 0.000 2.554 406 L HA 0.020 4.359 4.340 -0.003 0.000 0.226 406 L C -0.095 176.694 176.870 -0.135 0.000 1.137 406 L CA 0.489 55.304 54.840 -0.043 0.000 0.863 406 L CB 0.057 42.047 42.059 -0.115 0.000 0.985 406 L HN 0.314 nan 8.230 nan 0.000 0.451 407 E N 0.900 121.032 120.200 -0.114 0.000 2.042 407 E HA 0.169 4.517 4.350 -0.003 0.000 0.260 407 E C -1.614 174.917 176.600 -0.115 0.000 0.975 407 E CA -1.092 55.225 56.400 -0.139 0.000 0.799 407 E CB 0.909 30.537 29.700 -0.119 0.000 1.131 407 E HN 0.205 nan 8.360 nan 0.000 0.423 408 P HA 0.179 nan 4.420 nan 0.000 0.193 408 P C 0.614 177.858 177.300 -0.093 0.000 1.020 408 P CA 0.269 63.303 63.100 -0.109 0.000 0.976 408 P CB 0.572 32.199 31.700 -0.121 0.000 0.762 409 N N -1.932 116.708 118.700 -0.100 0.000 2.802 409 N HA 0.103 4.842 4.740 -0.003 0.000 0.254 409 N C 1.371 176.857 175.510 -0.039 0.000 1.012 409 N CA 0.018 53.032 53.050 -0.060 0.000 0.986 409 N CB -0.342 38.120 38.487 -0.043 0.000 1.711 409 N HN -0.190 nan 8.380 nan 0.000 0.581 410 L N 1.762 122.965 121.223 -0.035 0.000 1.868 410 L HA 0.029 4.368 4.340 -0.003 0.000 0.222 410 L C 2.001 178.917 176.870 0.076 0.000 1.108 410 L CA 1.880 56.761 54.840 0.069 0.000 0.822 410 L CB -1.159 41.056 42.059 0.260 0.000 0.891 410 L HN 0.404 nan 8.230 nan 0.000 0.441 411 E N -1.165 119.112 120.200 0.128 0.000 2.008 411 E HA -0.059 4.290 4.350 -0.003 0.000 0.191 411 E C 0.961 177.574 176.600 0.021 0.000 0.986 411 E CA 1.177 57.642 56.400 0.109 0.000 0.807 411 E CB 0.024 29.845 29.700 0.200 0.000 0.766 411 E HN 0.764 nan 8.360 nan 0.000 0.450 412 G N -0.239 108.541 108.800 -0.033 0.000 2.148 412 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.157 412 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.157 412 G C -0.217 174.659 174.900 -0.039 0.000 1.012 412 G CA 0.170 45.241 45.100 -0.048 0.000 0.677 412 G HN 0.147 nan 8.290 nan 0.000 0.506 413 L N 0.495 121.700 121.223 -0.030 0.000 2.469 413 L HA 0.822 5.160 4.340 -0.003 0.000 0.253 413 L C 1.286 178.121 176.870 -0.059 0.000 1.143 413 L CA -0.144 54.682 54.840 -0.022 0.000 0.804 413 L CB 0.254 42.323 42.059 0.017 0.000 1.214 413 L HN 0.210 nan 8.230 nan 0.000 0.476 414 T N -1.619 112.903 114.554 -0.054 0.000 2.816 414 T HA 0.197 4.546 4.350 -0.003 0.000 0.282 414 T C 0.965 175.602 174.700 -0.104 0.000 0.993 414 T CA -0.027 62.023 62.100 -0.082 0.000 0.994 414 T CB 1.207 70.036 68.868 -0.066 0.000 1.025 414 T HN 0.481 nan 8.240 nan 0.000 0.529 415 V N 1.461 121.278 119.914 -0.161 0.000 2.626 415 V HA -0.004 4.114 4.120 -0.003 0.000 0.252 415 V C 1.867 177.855 176.094 -0.177 0.000 1.067 415 V CA 2.282 64.435 62.300 -0.245 0.000 1.081 415 V CB -0.947 30.614 31.823 -0.437 0.000 0.686 415 V HN 0.884 nan 8.190 nan 0.000 0.468 416 D N 0.273 120.607 120.400 -0.110 0.000 2.084 416 D HA -0.141 4.497 4.640 -0.003 0.000 0.196 416 D C 2.216 178.492 176.300 -0.040 0.000 0.985 416 D CA 1.819 55.786 54.000 -0.054 0.000 0.826 416 D CB -0.227 40.555 40.800 -0.031 0.000 0.978 416 D HN 0.615 nan 8.370 nan 0.000 0.456 417 E N -0.063 120.115 120.200 -0.036 0.000 2.268 417 E HA -0.068 4.280 4.350 -0.003 0.000 0.195 417 E C 1.834 178.432 176.600 -0.004 0.000 0.995 417 E CA 0.625 57.014 56.400 -0.017 0.000 0.836 417 E CB 0.092 29.786 29.700 -0.011 0.000 0.763 417 E HN 0.181 nan 8.360 nan 0.000 0.491 418 A N 0.543 123.355 122.820 -0.013 0.000 1.930 418 A HA -0.072 4.246 4.320 -0.003 0.000 0.215 418 A C 2.027 179.608 177.584 -0.004 0.000 1.176 418 A CA 0.580 52.641 52.037 0.040 0.000 0.632 418 A CB -0.219 18.811 19.000 0.049 0.000 0.819 418 A HN 0.120 nan 8.150 nan 0.000 0.445 419 I N -0.659 119.884 120.570 -0.045 0.000 2.202 419 I HA -0.289 3.879 4.170 -0.003 0.000 0.242 419 I C 2.772 178.858 176.117 -0.052 0.000 1.091 419 I CA 1.397 62.660 61.300 -0.062 0.000 1.368 419 I CB -0.308 37.668 38.000 -0.041 0.000 1.058 419 I HN 0.417 nan 8.210 nan 0.000 0.410 420 Q N 0.838 120.620 119.800 -0.030 0.000 2.062 420 Q HA -0.267 4.071 4.340 -0.003 0.000 0.209 420 Q C 1.373 177.361 176.000 -0.021 0.000 0.996 420 Q CA 2.295 58.086 55.803 -0.021 0.000 0.859 420 Q CB -0.258 28.473 28.738 -0.012 0.000 0.920 420 Q HN 0.632 nan 8.270 nan 0.000 0.415 421 N N 0.336 119.028 118.700 -0.013 0.000 2.434 421 N HA 0.012 4.750 4.740 -0.003 0.000 0.196 421 N C -0.754 174.744 175.510 -0.021 0.000 1.183 421 N CA 0.072 53.118 53.050 -0.007 0.000 0.849 421 N CB 0.275 38.769 38.487 0.012 0.000 0.992 421 N HN 0.087 nan 8.380 nan 0.000 0.460 422 K N -0.081 120.281 120.400 -0.064 0.000 3.117 422 K HA -0.211 4.107 4.320 -0.003 0.000 0.269 422 K C -0.018 176.469 176.600 -0.190 0.000 1.098 422 K CA 0.457 56.662 56.287 -0.136 0.000 0.785 422 K CB -1.299 31.171 32.500 -0.049 0.000 1.242 422 K HN 0.458 nan 8.250 nan 0.000 0.491 423 R N 0.018 120.424 120.500 -0.158 0.000 2.476 423 R HA 0.299 4.637 4.340 -0.003 0.000 0.276 423 R C 0.374 176.659 176.300 -0.024 0.000 0.941 423 R CA -0.175 55.897 56.100 -0.047 0.000 1.088 423 R CB 0.581 30.851 30.300 -0.049 0.000 1.216 423 R HN 0.080 nan 8.270 nan 0.000 0.533 424 L N 1.276 122.342 121.223 -0.261 0.000 2.307 424 L HA 0.505 4.844 4.340 -0.003 0.000 0.284 424 L C -0.971 175.606 176.870 -0.488 0.000 1.023 424 L CA -0.554 54.209 54.840 -0.129 0.000 0.810 424 L CB 1.129 43.159 42.059 -0.049 0.000 1.231 424 L HN -0.109 nan 8.230 nan 0.000 0.423 425 F N 3.313 123.308 119.950 0.076 0.000 2.613 425 F HA 0.619 5.144 4.527 -0.002 0.000 0.314 425 F C -0.639 175.191 175.800 0.050 0.000 1.075 425 F CA -0.784 57.236 58.000 0.035 0.000 0.945 425 F CB 2.100 41.089 39.000 -0.019 0.000 1.310 425 F HN 0.148 nan 8.300 nan 0.000 0.467 426 L N 2.693 124.030 121.223 0.189 0.000 2.439 426 L HA 0.541 4.879 4.340 -0.003 0.000 0.270 426 L C -1.863 175.036 176.870 0.048 0.000 0.972 426 L CA -0.325 54.585 54.840 0.117 0.000 0.836 426 L CB 1.670 43.785 42.059 0.094 0.000 1.255 426 L HN 0.590 nan 8.230 nan 0.000 0.404 427 L N 4.966 126.211 121.223 0.036 0.000 2.270 427 L HA 0.380 4.719 4.340 -0.003 0.000 0.286 427 L C -0.770 176.082 176.870 -0.030 0.000 1.059 427 L CA -0.078 54.737 54.840 -0.041 0.000 0.839 427 L CB 0.717 42.771 42.059 -0.008 0.000 1.221 427 L HN 0.678 nan 8.230 nan 0.000 0.431 428 D N 3.719 124.037 120.400 -0.137 0.000 2.392 428 D HA 0.171 4.810 4.640 -0.003 0.000 0.228 428 D C -0.113 176.114 176.300 -0.121 0.000 1.074 428 D CA -0.265 53.707 54.000 -0.047 0.000 0.838 428 D CB 0.673 41.465 40.800 -0.014 0.000 1.067 428 D HN 0.521 nan 8.370 nan 0.000 0.511 429 H N 2.311 121.458 119.070 0.129 0.000 2.549 429 H HA 0.039 4.593 4.556 -0.002 0.000 0.253 429 H C 0.479 175.926 175.328 0.198 0.000 1.170 429 H CA -0.135 55.997 56.048 0.140 0.000 0.943 429 H CB 0.498 30.352 29.762 0.155 0.000 1.849 429 H HN 0.618 nan 8.280 nan 0.000 0.603 430 H N 0.404 119.605 119.070 0.217 0.000 2.370 430 H HA -0.047 4.508 4.556 -0.002 0.000 0.304 430 H C 1.205 176.656 175.328 0.204 0.000 1.055 430 H CA 1.378 57.551 56.048 0.208 0.000 1.373 430 H CB 0.821 30.691 29.762 0.180 0.000 1.423 430 H HN 0.152 nan 8.280 nan 0.000 0.533 431 D N 0.394 121.001 120.400 0.346 0.000 2.123 431 D HA -0.083 4.555 4.640 -0.003 0.000 0.200 431 D C -0.655 175.751 176.300 0.177 0.000 0.976 431 D CA 0.844 55.004 54.000 0.267 0.000 0.831 431 D CB -1.475 39.438 40.800 0.188 0.000 0.974 431 D HN 0.455 nan 8.370 nan 0.000 0.469 432 P HA -0.006 nan 4.420 nan 0.000 0.217 432 P C 1.728 178.980 177.300 -0.080 0.000 1.151 432 P CA 0.578 63.715 63.100 0.063 0.000 0.828 432 P CB 0.288 32.051 31.700 0.105 0.000 0.788 433 I N -1.798 118.744 120.570 -0.047 0.000 3.226 433 I HA -0.056 4.113 4.170 -0.003 0.000 0.277 433 I C 1.977 178.093 176.117 -0.002 0.000 1.243 433 I CA 0.397 61.634 61.300 -0.106 0.000 1.459 433 I CB -0.129 37.911 38.000 0.068 0.000 1.093 433 I HN -0.155 nan 8.210 nan 0.000 0.453 434 M N 1.462 121.081 119.600 0.031 0.000 2.065 434 M HA -0.136 4.342 4.480 -0.003 0.000 0.259 434 M C -0.459 175.875 176.300 0.056 0.000 1.069 434 M CA 2.313 57.639 55.300 0.043 0.000 1.110 434 M CB -2.125 30.559 32.600 0.140 0.000 1.328 434 M HN 0.067 nan 8.290 nan 0.000 0.405 435 P HA -0.116 nan 4.420 nan 0.000 0.223 435 P C 0.705 177.919 177.300 -0.144 0.000 1.151 435 P CA 1.256 64.351 63.100 -0.009 0.000 0.787 435 P CB -0.195 31.501 31.700 -0.007 0.000 0.788 436 Y N -2.064 118.152 120.300 -0.139 0.000 2.457 436 Y HA 0.126 4.674 4.550 -0.003 0.000 0.263 436 Y C 1.851 177.631 175.900 -0.201 0.000 1.164 436 Y CA -0.168 57.783 58.100 -0.248 0.000 1.274 436 Y CB -0.296 37.956 38.460 -0.347 0.000 1.097 436 Y HN -0.150 nan 8.280 nan 0.000 0.523 437 L N 1.301 122.519 121.223 -0.009 0.000 2.093 437 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 437 L C 2.708 179.557 176.870 -0.034 0.000 1.085 437 L CA 1.640 56.475 54.840 -0.008 0.000 0.755 437 L CB -0.619 41.426 42.059 -0.024 0.000 0.904 437 L HN 0.219 nan 8.230 nan 0.000 0.435 438 R N -0.622 119.823 120.500 -0.090 0.000 2.127 438 R HA -0.193 4.146 4.340 -0.003 0.000 0.238 438 R C 2.184 178.486 176.300 0.003 0.000 1.134 438 R CA 1.676 57.725 56.100 -0.085 0.000 0.975 438 R CB -0.582 29.664 30.300 -0.089 0.000 0.865 438 R HN 0.327 nan 8.270 nan 0.000 0.447 439 R N 0.443 120.927 120.500 -0.027 0.000 2.062 439 R HA 0.159 4.498 4.340 -0.003 0.000 0.226 439 R C 2.544 178.923 176.300 0.132 0.000 1.125 439 R CA 1.246 57.351 56.100 0.009 0.000 0.966 439 R CB -0.231 29.935 30.300 -0.223 0.000 0.861 439 R HN 0.189 nan 8.270 nan 0.000 0.433 440 I N 1.625 122.261 120.570 0.111 0.000 2.145 440 I HA -0.345 3.824 4.170 -0.003 0.000 0.244 440 I C 1.287 177.486 176.117 0.137 0.000 1.075 440 I CA 1.334 62.754 61.300 0.200 0.000 1.332 440 I CB -0.380 37.728 38.000 0.180 0.000 1.033 440 I HN 0.219 nan 8.210 nan 0.000 0.410 441 N N 0.813 119.568 118.700 0.093 0.000 2.512 441 N HA -0.028 4.710 4.740 -0.003 0.000 0.183 441 N C 1.259 176.810 175.510 0.069 0.000 1.073 441 N CA 0.978 54.074 53.050 0.078 0.000 0.911 441 N CB -0.045 38.523 38.487 0.135 0.000 0.964 441 N HN 0.333 nan 8.380 nan 0.000 0.447 442 A N -0.194 122.677 122.820 0.085 0.000 2.345 442 A HA 0.136 4.455 4.320 -0.003 0.000 0.225 442 A C 1.262 178.890 177.584 0.074 0.000 1.243 442 A CA 0.042 52.125 52.037 0.078 0.000 0.875 442 A CB -0.244 18.808 19.000 0.087 0.000 0.929 442 A HN 0.323 nan 8.150 nan 0.000 0.502 443 T N -3.177 111.424 114.554 0.078 0.000 2.946 443 T HA 0.293 4.642 4.350 -0.003 0.000 0.295 443 T C 1.471 176.178 174.700 0.011 0.000 1.143 443 T CA 0.500 62.631 62.100 0.052 0.000 0.944 443 T CB 0.311 69.222 68.868 0.073 0.000 1.800 443 T HN 0.458 nan 8.240 nan 0.000 0.590 444 S N -0.916 114.780 115.700 -0.006 0.000 2.515 444 S HA 0.088 4.556 4.470 -0.003 0.000 0.231 444 S C 0.870 175.435 174.600 -0.058 0.000 0.987 444 S CA -0.030 58.150 58.200 -0.035 0.000 0.936 444 S CB -0.953 62.227 63.200 -0.034 0.000 0.766 444 S HN 0.714 nan 8.310 nan 0.000 0.528 445 T N 3.548 118.082 114.554 -0.032 0.000 2.907 445 T HA 0.354 4.702 4.350 -0.003 0.000 0.298 445 T C -0.342 174.285 174.700 -0.122 0.000 1.017 445 T CA -0.181 61.892 62.100 -0.046 0.000 1.118 445 T CB 0.617 69.502 68.868 0.029 0.000 0.948 445 T HN 0.137 nan 8.240 nan 0.000 0.531 446 K N 2.257 122.525 120.400 -0.220 0.000 2.535 446 K HA 0.731 5.049 4.320 -0.003 0.000 0.253 446 K C -0.764 175.684 176.600 -0.253 0.000 0.953 446 K CA -0.565 55.416 56.287 -0.510 0.000 0.863 446 K CB 2.001 33.804 32.500 -1.160 0.000 1.111 446 K HN 0.670 nan 8.250 nan 0.000 0.431 447 A N 2.850 125.624 122.820 -0.077 0.000 2.566 447 A HA 0.820 5.139 4.320 -0.003 0.000 0.292 447 A C -1.689 175.755 177.584 -0.234 0.000 1.112 447 A CA -0.673 51.347 52.037 -0.029 0.000 0.707 447 A CB 1.082 20.148 19.000 0.109 0.000 1.302 447 A HN 0.493 nan 8.150 nan 0.000 0.409 448 Y N -0.526 119.825 120.300 0.086 0.000 2.549 448 Y HA 0.649 5.197 4.550 -0.003 0.000 0.339 448 Y C 0.606 176.529 175.900 0.037 0.000 1.053 448 Y CA -0.316 57.787 58.100 0.005 0.000 1.105 448 Y CB 2.169 40.573 38.460 -0.094 0.000 1.258 448 Y HN 0.855 nan 8.280 nan 0.000 0.478 449 A N 1.532 124.437 122.820 0.142 0.000 2.258 449 A HA 0.631 4.949 4.320 -0.003 0.000 0.316 449 A C -0.112 177.512 177.584 0.067 0.000 1.279 449 A CA -0.435 51.618 52.037 0.027 0.000 0.876 449 A CB -0.218 18.630 19.000 -0.254 0.000 1.170 449 A HN 0.722 nan 8.150 nan 0.000 0.520 450 T N 0.290 114.959 114.554 0.192 0.000 2.949 450 T HA 0.836 5.185 4.350 -0.003 0.000 0.287 450 T C -0.247 174.623 174.700 0.283 0.000 1.034 450 T CA -0.844 61.396 62.100 0.233 0.000 1.018 450 T CB 1.459 70.465 68.868 0.230 0.000 1.135 450 T HN 0.659 nan 8.240 nan 0.000 0.532 451 R N -0.054 120.592 120.500 0.243 0.000 2.535 451 R HA 0.551 4.890 4.340 -0.003 0.000 0.274 451 R C -1.574 174.852 176.300 0.211 0.000 1.090 451 R CA -0.565 55.666 56.100 0.218 0.000 0.930 451 R CB 2.513 32.929 30.300 0.193 0.000 1.223 451 R HN 0.851 nan 8.270 nan 0.000 0.441 452 T N 4.045 118.722 114.554 0.205 0.000 2.879 452 T HA 0.480 4.829 4.350 -0.003 0.000 0.290 452 T C -0.403 174.426 174.700 0.215 0.000 0.993 452 T CA -0.465 61.778 62.100 0.238 0.000 0.975 452 T CB 1.158 70.188 68.868 0.270 0.000 0.981 452 T HN 0.319 nan 8.240 nan 0.000 0.439 453 I N 4.076 124.796 120.570 0.250 0.000 2.339 453 I HA 0.415 4.584 4.170 -0.003 0.000 0.290 453 I C -0.921 175.356 176.117 0.266 0.000 0.994 453 I CA -0.778 60.669 61.300 0.244 0.000 1.191 453 I CB 1.202 39.358 38.000 0.261 0.000 1.343 453 I HN 0.357 nan 8.210 nan 0.000 0.458 454 L N 6.888 128.269 121.223 0.263 0.000 2.329 454 L HA 0.457 4.796 4.340 -0.003 0.000 0.279 454 L C -0.586 176.507 176.870 0.371 0.000 1.014 454 L CA -0.432 54.578 54.840 0.283 0.000 0.814 454 L CB 1.583 43.757 42.059 0.190 0.000 1.257 454 L HN 0.339 nan 8.230 nan 0.000 0.424 455 F N 3.398 123.452 119.950 0.173 0.000 2.404 455 F HA 0.538 5.064 4.527 -0.003 0.000 0.339 455 F C -0.440 175.457 175.800 0.162 0.000 1.105 455 F CA -1.006 57.089 58.000 0.158 0.000 1.087 455 F CB 1.429 40.486 39.000 0.095 0.000 1.143 455 F HN 0.260 nan 8.300 nan 0.000 0.491 456 L N 7.137 128.095 121.223 -0.443 0.000 2.278 456 L HA 0.356 4.695 4.340 -0.003 0.000 0.287 456 L C -0.476 175.922 176.870 -0.786 0.000 1.072 456 L CA -0.061 54.540 54.840 -0.399 0.000 0.819 456 L CB -0.069 41.952 42.059 -0.063 0.000 1.176 456 L HN 0.604 nan 8.230 nan 0.000 0.435 457 K N 3.505 123.663 120.400 -0.404 0.000 2.179 457 K HA 0.253 4.571 4.320 -0.003 0.000 0.238 457 K C 0.845 177.355 176.600 -0.151 0.000 1.033 457 K CA -0.327 55.806 56.287 -0.257 0.000 0.926 457 K CB 0.675 33.154 32.500 -0.035 0.000 1.151 457 K HN 0.638 nan 8.250 nan 0.000 0.492 458 N N 0.951 119.616 118.700 -0.057 0.000 2.223 458 N HA -0.185 4.554 4.740 -0.003 0.000 0.185 458 N C 0.732 176.228 175.510 -0.023 0.000 1.016 458 N CA 1.458 54.492 53.050 -0.027 0.000 0.863 458 N CB -0.014 38.479 38.487 0.010 0.000 0.983 458 N HN 0.513 nan 8.380 nan 0.000 0.429 459 D N -0.921 119.468 120.400 -0.018 0.000 2.363 459 D HA 0.084 4.723 4.640 -0.003 0.000 0.220 459 D C 1.269 177.555 176.300 -0.023 0.000 0.994 459 D CA 0.670 54.663 54.000 -0.011 0.000 0.890 459 D CB -0.177 40.624 40.800 0.001 0.000 0.906 459 D HN 0.232 nan 8.370 nan 0.000 0.530 460 G N -0.292 108.480 108.800 -0.047 0.000 2.176 460 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.232 460 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.232 460 G C 0.492 175.345 174.900 -0.077 0.000 0.986 460 G CA 0.345 45.408 45.100 -0.062 0.000 0.643 460 G HN 0.712 nan 8.290 nan 0.000 0.522 461 T N -1.065 113.452 114.554 -0.061 0.000 2.824 461 T HA 0.751 5.100 4.350 -0.003 0.000 0.277 461 T C 0.074 174.727 174.700 -0.079 0.000 0.975 461 T CA -0.691 61.375 62.100 -0.057 0.000 0.966 461 T CB 2.384 71.245 68.868 -0.013 0.000 1.054 461 T HN 0.425 nan 8.240 nan 0.000 0.533 462 L N 0.805 121.987 121.223 -0.068 0.000 2.322 462 L HA 0.595 4.933 4.340 -0.003 0.000 0.279 462 L C 0.281 177.186 176.870 0.058 0.000 1.036 462 L CA -0.476 54.334 54.840 -0.050 0.000 0.807 462 L CB 1.268 43.256 42.059 -0.119 0.000 1.226 462 L HN 0.718 nan 8.230 nan 0.000 0.433 463 R N 4.599 125.181 120.500 0.136 0.000 2.532 463 R HA 0.523 4.861 4.340 -0.003 0.000 0.297 463 R C -2.699 173.776 176.300 0.292 0.000 0.984 463 R CA -1.709 54.522 56.100 0.219 0.000 0.884 463 R CB 2.352 32.792 30.300 0.233 0.000 1.182 463 R HN 0.341 nan 8.270 nan 0.000 0.442 464 P HA 0.132 nan 4.420 nan 0.000 0.279 464 P C -0.377 177.157 177.300 0.390 0.000 1.239 464 P CA -0.315 63.068 63.100 0.471 0.000 0.789 464 P CB 1.218 33.366 31.700 0.747 0.000 0.933 465 L N 1.396 122.824 121.223 0.341 0.000 2.948 465 L HA 0.540 4.879 4.340 -0.003 0.000 0.259 465 L C 0.433 177.415 176.870 0.186 0.000 1.136 465 L CA 0.379 55.329 54.840 0.184 0.000 0.959 465 L CB 0.168 42.306 42.059 0.132 0.000 1.370 465 L HN 0.575 nan 8.230 nan 0.000 0.552 466 A N -0.344 122.684 122.820 0.347 0.000 2.583 466 A HA 0.648 4.967 4.320 -0.003 0.000 0.298 466 A C -1.633 176.182 177.584 0.385 0.000 1.055 466 A CA -0.300 51.932 52.037 0.325 0.000 0.714 466 A CB 0.742 19.847 19.000 0.175 0.000 1.277 466 A HN -0.065 nan 8.150 nan 0.000 0.406 467 I N 1.317 122.116 120.570 0.383 0.000 2.499 467 I HA 0.405 4.573 4.170 -0.003 0.000 0.288 467 I C -0.211 176.046 176.117 0.234 0.000 1.048 467 I CA -0.233 61.233 61.300 0.276 0.000 1.062 467 I CB 2.109 40.200 38.000 0.151 0.000 1.238 467 I HN 0.831 nan 8.210 nan 0.000 0.426 468 E N 7.504 127.806 120.200 0.170 0.000 2.151 468 E HA 0.494 4.842 4.350 -0.003 0.000 0.275 468 E C -1.579 175.081 176.600 0.099 0.000 0.936 468 E CA -0.600 55.870 56.400 0.115 0.000 0.777 468 E CB 1.330 31.086 29.700 0.093 0.000 1.108 468 E HN 0.530 nan 8.360 nan 0.000 0.401 469 L N 3.847 125.091 121.223 0.036 0.000 2.294 469 L HA 0.378 4.716 4.340 -0.003 0.000 0.283 469 L C -0.688 176.165 176.870 -0.027 0.000 1.015 469 L CA -0.578 54.197 54.840 -0.109 0.000 0.831 469 L CB 1.633 43.393 42.059 -0.498 0.000 1.217 469 L HN 0.493 nan 8.230 nan 0.000 0.420 470 S N 4.454 120.207 115.700 0.089 0.000 2.482 470 S HA 0.672 5.140 4.470 -0.003 0.000 0.303 470 S C -0.343 174.300 174.600 0.072 0.000 1.091 470 S CA -0.589 57.629 58.200 0.029 0.000 1.057 470 S CB 2.132 65.332 63.200 0.001 0.000 1.031 470 S HN 0.376 nan 8.310 nan 0.000 0.485 471 L N 4.067 125.313 121.223 0.038 0.000 2.331 471 L HA 0.425 4.763 4.340 -0.003 0.000 0.275 471 L C -1.391 175.454 176.870 -0.041 0.000 1.022 471 L CA -2.391 52.438 54.840 -0.018 0.000 0.812 471 L CB 1.865 43.931 42.059 0.013 0.000 1.257 471 L HN 0.415 nan 8.230 nan 0.000 0.435 472 P HA -0.137 nan 4.420 nan 0.000 0.208 472 P C -0.393 176.846 177.300 -0.101 0.000 1.195 472 P CA 1.488 64.470 63.100 -0.198 0.000 0.927 472 P CB 0.045 31.464 31.700 -0.469 0.000 0.778 473 H N -3.856 115.229 119.070 0.026 0.000 3.224 473 H HA 0.387 4.941 4.556 -0.003 0.000 0.331 473 H C -2.361 172.960 175.328 -0.012 0.000 1.002 473 H CA -1.917 54.142 56.048 0.020 0.000 1.473 473 H CB 0.449 30.225 29.762 0.023 0.000 1.830 473 H HN -0.117 nan 8.280 nan 0.000 0.485 474 P HA -0.169 nan 4.420 nan 0.000 0.210 474 P C 0.852 178.180 177.300 0.046 0.000 1.189 474 P CA 1.420 64.529 63.100 0.015 0.000 0.920 474 P CB 0.300 31.964 31.700 -0.059 0.000 0.782 475 Q N -0.502 119.321 119.800 0.039 0.000 2.182 475 Q HA 0.492 4.830 4.340 -0.003 0.000 0.270 475 Q C 0.191 176.170 176.000 -0.036 0.000 0.861 475 Q CA -0.054 55.747 55.803 -0.003 0.000 1.098 475 Q CB 0.685 29.421 28.738 -0.004 0.000 1.188 475 Q HN 0.228 nan 8.270 nan 0.000 0.464 476 G N 0.953 109.699 108.800 -0.090 0.000 2.484 476 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.685 476 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.685 476 G C -0.866 174.021 174.900 -0.021 0.000 1.294 476 G CA -0.463 44.534 45.100 -0.172 0.000 0.879 476 G HN 0.125 nan 8.290 nan 0.000 0.646 477 D N -0.248 120.143 120.400 -0.015 0.000 2.178 477 D HA -0.012 4.627 4.640 -0.003 0.000 0.202 477 D C 2.386 178.770 176.300 0.141 0.000 0.974 477 D CA 1.343 55.429 54.000 0.143 0.000 0.841 477 D CB 0.155 41.028 40.800 0.121 0.000 0.953 477 D HN 0.484 nan 8.370 nan 0.000 0.478 478 Q N -0.300 119.545 119.800 0.074 0.000 2.508 478 Q HA 0.009 4.347 4.340 -0.003 0.000 0.214 478 Q C 1.077 177.139 176.000 0.103 0.000 0.979 478 Q CA 0.458 56.304 55.803 0.072 0.000 0.911 478 Q CB 0.172 28.929 28.738 0.032 0.000 0.969 478 Q HN 0.087 nan 8.270 nan 0.000 0.504 479 S N -0.614 115.158 115.700 0.121 0.000 2.577 479 S HA 0.245 4.713 4.470 -0.003 0.000 0.219 479 S C 0.525 175.227 174.600 0.170 0.000 0.962 479 S CA 0.303 58.580 58.200 0.128 0.000 0.921 479 S CB 0.357 63.613 63.200 0.093 0.000 0.789 479 S HN 0.667 nan 8.310 nan 0.000 0.497 480 G N 1.327 110.278 108.800 0.252 0.000 2.488 480 G HA2 0.054 4.012 3.960 -0.003 0.000 0.237 480 G HA3 0.054 4.012 3.960 -0.003 0.000 0.237 480 G C -0.288 174.545 174.900 -0.111 0.000 1.209 480 G CA -0.436 44.816 45.100 0.254 0.000 0.929 480 G HN 0.964 nan 8.290 nan 0.000 0.578 481 A N -0.950 121.685 122.820 -0.309 0.000 2.401 481 A HA 0.771 5.089 4.320 -0.003 0.000 0.310 481 A C -0.853 176.725 177.584 -0.010 0.000 1.075 481 A CA 0.062 51.944 52.037 -0.258 0.000 0.746 481 A CB 1.654 20.375 19.000 -0.464 0.000 1.277 481 A HN 2.032 nan 8.150 nan 0.000 0.425 482 F N 2.213 122.109 119.950 -0.090 0.000 2.411 482 F HA 0.648 5.174 4.527 -0.003 0.000 0.355 482 F C -0.144 175.639 175.800 -0.027 0.000 1.117 482 F CA -0.341 57.629 58.000 -0.051 0.000 1.139 482 F CB 1.086 40.061 39.000 -0.043 0.000 1.120 482 F HN 0.343 nan 8.300 nan 0.000 0.493 483 S N 5.542 120.857 115.700 -0.642 0.000 2.521 483 S HA 0.548 5.016 4.470 -0.003 0.000 0.295 483 S C -1.078 173.148 174.600 -0.624 0.000 1.098 483 S CA -0.861 57.021 58.200 -0.530 0.000 0.999 483 S CB 1.940 65.018 63.200 -0.204 0.000 1.034 483 S HN 0.691 nan 8.310 nan 0.000 0.483 484 Q N 0.884 120.400 119.800 -0.473 0.000 2.351 484 Q HA 0.824 5.163 4.340 -0.003 0.000 0.273 484 Q C -1.276 174.544 176.000 -0.301 0.000 1.077 484 Q CA -1.076 54.496 55.803 -0.385 0.000 0.843 484 Q CB 2.019 30.560 28.738 -0.328 0.000 1.367 484 Q HN 0.391 nan 8.270 nan 0.000 0.449 485 V N 1.782 121.366 119.914 -0.551 0.000 2.638 485 V HA 0.525 4.644 4.120 -0.003 0.000 0.306 485 V C -1.442 174.238 176.094 -0.689 0.000 1.052 485 V CA -0.651 61.383 62.300 -0.444 0.000 0.885 485 V CB 1.254 32.762 31.823 -0.524 0.000 0.999 485 V HN 0.596 nan 8.190 nan 0.000 0.424 486 F N 4.634 124.573 119.950 -0.019 0.000 2.518 486 F HA 0.663 5.188 4.527 -0.002 0.000 0.323 486 F C -0.090 175.853 175.800 0.239 0.000 1.129 486 F CA -0.539 57.544 58.000 0.139 0.000 0.920 486 F CB 1.658 40.794 39.000 0.226 0.000 1.160 486 F HN 0.161 nan 8.300 nan 0.000 0.440 487 L N 4.356 125.655 121.223 0.126 0.000 2.344 487 L HA 0.573 4.911 4.340 -0.003 0.000 0.272 487 L C -2.256 174.127 176.870 -0.812 0.000 1.035 487 L CA -2.309 52.407 54.840 -0.208 0.000 0.807 487 L CB 1.309 43.276 42.059 -0.154 0.000 1.237 487 L HN 0.298 nan 8.230 nan 0.000 0.442 488 P HA 0.102 nan 4.420 nan 0.000 0.264 488 P C -1.080 175.735 177.300 -0.809 0.000 1.183 488 P CA 0.110 62.214 63.100 -1.659 0.000 0.763 488 P CB 0.628 31.817 31.700 -0.851 0.000 0.807 489 A N 2.592 124.998 122.820 -0.691 0.000 2.547 489 A HA 0.522 4.840 4.320 -0.003 0.000 0.297 489 A C -0.596 176.888 177.584 -0.167 0.000 1.056 489 A CA -0.598 51.269 52.037 -0.283 0.000 0.688 489 A CB 1.179 20.089 19.000 -0.149 0.000 1.282 489 A HN 0.510 nan 8.150 nan 0.000 0.400 490 D N 0.392 120.732 120.400 -0.100 0.000 2.538 490 D HA 0.300 4.939 4.640 -0.003 0.000 0.231 490 D C 0.004 176.283 176.300 -0.036 0.000 1.229 490 D CA 0.109 54.079 54.000 -0.050 0.000 0.828 490 D CB 0.524 41.297 40.800 -0.046 0.000 1.035 490 D HN 0.568 nan 8.370 nan 0.000 0.495 491 E N 0.307 120.488 120.200 -0.033 0.000 2.292 491 E HA 0.489 4.838 4.350 -0.003 0.000 0.272 491 E C 0.476 177.069 176.600 -0.012 0.000 0.881 491 E CA -0.491 55.895 56.400 -0.024 0.000 0.754 491 E CB 1.248 30.933 29.700 -0.025 0.000 1.201 491 E HN 0.134 nan 8.360 nan 0.000 0.425 492 G N 1.137 109.929 108.800 -0.013 0.000 2.645 492 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.239 492 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.239 492 G C 0.731 175.624 174.900 -0.012 0.000 1.331 492 G CA -0.247 44.849 45.100 -0.007 0.000 0.890 492 G HN 0.715 nan 8.290 nan 0.000 0.572 493 V N 0.089 119.994 119.914 -0.015 0.000 2.626 493 V HA -0.074 4.044 4.120 -0.003 0.000 0.252 493 V C 2.627 178.711 176.094 -0.016 0.000 1.067 493 V CA 2.989 65.253 62.300 -0.061 0.000 1.081 493 V CB -0.812 30.931 31.823 -0.133 0.000 0.686 493 V HN 0.702 nan 8.190 nan 0.000 0.468 494 E N 1.474 121.701 120.200 0.044 0.000 2.085 494 E HA -0.198 4.151 4.350 -0.003 0.000 0.194 494 E C 2.457 179.123 176.600 0.111 0.000 0.994 494 E CA 1.724 58.180 56.400 0.094 0.000 0.801 494 E CB -0.528 29.218 29.700 0.076 0.000 0.743 494 E HN 0.781 nan 8.360 nan 0.000 0.453 495 S N 0.211 115.949 115.700 0.064 0.000 2.374 495 S HA -0.239 4.229 4.470 -0.003 0.000 0.227 495 S C 2.104 176.776 174.600 0.120 0.000 1.037 495 S CA 1.673 59.926 58.200 0.089 0.000 1.024 495 S CB -0.587 62.628 63.200 0.025 0.000 0.861 495 S HN 0.167 nan 8.310 nan 0.000 0.456 496 S N 1.664 117.395 115.700 0.051 0.000 2.406 496 S HA 0.208 4.677 4.470 -0.003 0.000 0.228 496 S C 1.787 176.422 174.600 0.058 0.000 1.020 496 S CA 0.945 59.162 58.200 0.028 0.000 0.965 496 S CB -0.489 62.696 63.200 -0.025 0.000 0.798 496 S HN 0.485 nan 8.310 nan 0.000 0.488 497 I N 0.679 121.301 120.570 0.086 0.000 2.315 497 I HA -0.150 4.019 4.170 -0.003 0.000 0.248 497 I C 2.290 178.472 176.117 0.109 0.000 1.117 497 I CA 1.031 62.394 61.300 0.104 0.000 1.404 497 I CB -0.090 38.029 38.000 0.199 0.000 1.071 497 I HN 0.532 nan 8.210 nan 0.000 0.419 498 W N 1.059 122.347 121.300 -0.021 0.000 2.381 498 W HA -0.240 4.419 4.660 -0.002 0.000 0.301 498 W C 2.242 178.698 176.519 -0.105 0.000 1.205 498 W CA 0.958 58.274 57.345 -0.048 0.000 1.285 498 W CB -0.098 29.345 29.460 -0.028 0.000 1.133 498 W HN 0.131 nan 8.180 nan 0.000 0.521 499 L N 1.272 122.447 121.223 -0.080 0.000 2.093 499 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 499 L C 2.498 179.312 176.870 -0.093 0.000 1.085 499 L CA 1.626 56.354 54.840 -0.187 0.000 0.755 499 L CB -0.866 41.138 42.059 -0.091 0.000 0.904 499 L HN -0.060 nan 8.230 nan 0.000 0.435 500 L N -0.537 120.664 121.223 -0.036 0.000 2.046 500 L HA -0.201 4.137 4.340 -0.003 0.000 0.208 500 L C 2.726 179.414 176.870 -0.303 0.000 1.077 500 L CA 1.257 56.017 54.840 -0.132 0.000 0.747 500 L CB -1.027 41.002 42.059 -0.050 0.000 0.896 500 L HN 0.395 nan 8.230 nan 0.000 0.432 501 A N 0.120 122.760 122.820 -0.299 0.000 1.972 501 A HA -0.208 4.110 4.320 -0.003 0.000 0.219 501 A C 2.290 179.625 177.584 -0.414 0.000 1.169 501 A CA 1.578 53.406 52.037 -0.348 0.000 0.635 501 A CB -0.306 18.408 19.000 -0.477 0.000 0.810 501 A HN 0.368 nan 8.150 nan 0.000 0.446 502 K N -0.313 119.695 120.400 -0.653 0.000 2.103 502 K HA 0.046 4.365 4.320 -0.003 0.000 0.204 502 K C 2.317 178.770 176.600 -0.245 0.000 1.052 502 K CA 0.877 56.759 56.287 -0.675 0.000 0.945 502 K CB -0.307 31.500 32.500 -1.154 0.000 0.722 502 K HN 0.419 nan 8.250 nan 0.000 0.443 503 A N 1.145 123.833 122.820 -0.220 0.000 1.883 503 A HA -0.198 4.121 4.320 -0.003 0.000 0.217 503 A C 1.829 179.283 177.584 -0.217 0.000 1.186 503 A CA 1.454 53.365 52.037 -0.208 0.000 0.624 503 A CB -0.914 17.860 19.000 -0.376 0.000 0.822 503 A HN 0.297 nan 8.150 nan 0.000 0.444 504 Y N -0.221 120.053 120.300 -0.043 0.000 2.403 504 Y HA -0.102 4.446 4.550 -0.003 0.000 0.291 504 Y C 2.382 178.310 175.900 0.046 0.000 1.143 504 Y CA 0.942 59.064 58.100 0.036 0.000 1.257 504 Y CB -0.732 37.779 38.460 0.085 0.000 0.984 504 Y HN 0.115 nan 8.280 nan 0.000 0.550 505 V N -1.522 118.484 119.914 0.153 0.000 2.300 505 V HA -0.195 3.923 4.120 -0.003 0.000 0.241 505 V C 2.242 178.386 176.094 0.083 0.000 1.034 505 V CA 1.314 63.711 62.300 0.161 0.000 1.021 505 V CB -0.946 31.051 31.823 0.290 0.000 0.662 505 V HN 0.165 nan 8.190 nan 0.000 0.458 506 V N -0.100 119.894 119.914 0.133 0.000 2.439 506 V HA -0.266 3.853 4.120 -0.003 0.000 0.253 506 V C 2.447 178.537 176.094 -0.007 0.000 1.074 506 V CA 1.999 64.343 62.300 0.074 0.000 1.076 506 V CB -0.570 31.320 31.823 0.111 0.000 0.664 506 V HN 0.404 nan 8.190 nan 0.000 0.461 507 V N 0.119 120.031 119.914 -0.003 0.000 2.427 507 V HA -0.248 3.870 4.120 -0.003 0.000 0.248 507 V C 2.178 178.262 176.094 -0.016 0.000 1.051 507 V CA 2.275 64.572 62.300 -0.005 0.000 1.048 507 V CB -0.682 31.150 31.823 0.015 0.000 0.666 507 V HN 0.652 nan 8.190 nan 0.000 0.456 508 N N -0.540 118.134 118.700 -0.043 0.000 2.120 508 N HA -0.213 4.526 4.740 -0.003 0.000 0.188 508 N C 1.691 177.012 175.510 -0.315 0.000 1.024 508 N CA 1.581 54.550 53.050 -0.134 0.000 0.852 508 N CB -0.119 38.203 38.487 -0.276 0.000 1.003 508 N HN 0.543 nan 8.380 nan 0.000 0.424 509 D N 0.512 120.702 120.400 -0.349 0.000 2.091 509 D HA -0.044 4.595 4.640 -0.003 0.000 0.199 509 D C 1.748 178.067 176.300 0.033 0.000 0.980 509 D CA 0.674 54.587 54.000 -0.145 0.000 0.831 509 D CB 0.175 40.974 40.800 -0.002 0.000 0.987 509 D HN 0.011 nan 8.370 nan 0.000 0.460 510 S N 0.012 115.718 115.700 0.009 0.000 2.393 510 S HA -0.255 4.213 4.470 -0.003 0.000 0.234 510 S C 2.193 176.790 174.600 -0.005 0.000 1.064 510 S CA 1.253 59.502 58.200 0.081 0.000 1.088 510 S CB -0.693 62.606 63.200 0.164 0.000 0.939 510 S HN 0.457 nan 8.310 nan 0.000 0.448 511 C N -0.134 119.081 119.300 -0.143 0.000 2.453 511 C HA -0.036 4.422 4.460 -0.003 0.000 0.277 511 C C 2.305 176.868 174.990 -0.711 0.000 1.262 511 C CA 0.640 59.327 59.018 -0.552 0.000 1.718 511 C CB -1.343 25.835 27.740 -0.936 0.000 2.031 511 C HN 0.708 nan 8.230 nan 0.000 0.480 512 Y N 0.331 120.370 120.300 -0.434 0.000 2.145 512 Y HA -0.184 4.365 4.550 -0.003 0.000 0.286 512 Y C 2.699 178.581 175.900 -0.029 0.000 1.145 512 Y CA 2.348 60.399 58.100 -0.082 0.000 1.148 512 Y CB -0.919 37.733 38.460 0.320 0.000 0.981 512 Y HN 0.542 nan 8.280 nan 0.000 0.507 513 H N -0.252 118.894 119.070 0.126 0.000 2.289 513 H HA -0.279 4.276 4.556 -0.003 0.000 0.294 513 H C 2.050 177.329 175.328 -0.082 0.000 1.095 513 H CA 2.299 58.374 56.048 0.046 0.000 1.256 513 H CB -0.169 29.592 29.762 -0.001 0.000 1.359 513 H HN 0.406 nan 8.280 nan 0.000 0.487 514 Q N 0.013 119.545 119.800 -0.447 0.000 2.123 514 Q HA -0.040 4.298 4.340 -0.003 0.000 0.199 514 Q C 2.189 177.992 176.000 -0.328 0.000 0.966 514 Q CA 0.970 56.431 55.803 -0.569 0.000 0.845 514 Q CB -0.001 28.121 28.738 -1.028 0.000 0.907 514 Q HN 0.381 nan 8.270 nan 0.000 0.439 515 L N -1.175 119.854 121.223 -0.324 0.000 2.307 515 L HA 0.104 4.442 4.340 -0.003 0.000 0.211 515 L C 1.690 178.552 176.870 -0.013 0.000 1.099 515 L CA 0.690 55.470 54.840 -0.100 0.000 0.816 515 L CB -0.283 41.734 42.059 -0.070 0.000 0.952 515 L HN 0.130 nan 8.230 nan 0.000 0.455 516 V N -2.225 117.576 119.914 -0.189 0.000 3.097 516 V HA 0.052 4.170 4.120 -0.003 0.000 0.223 516 V C 2.196 178.238 176.094 -0.087 0.000 1.199 516 V CA 0.944 63.127 62.300 -0.195 0.000 1.260 516 V CB -0.025 31.454 31.823 -0.574 0.000 1.155 516 V HN 0.180 nan 8.190 nan 0.000 0.509 517 S N -0.281 115.388 115.700 -0.051 0.000 2.383 517 S HA -0.236 4.232 4.470 -0.003 0.000 0.229 517 S C 1.698 176.306 174.600 0.014 0.000 1.030 517 S CA 2.170 60.414 58.200 0.072 0.000 1.002 517 S CB -0.389 62.923 63.200 0.188 0.000 0.829 517 S HN 0.708 nan 8.310 nan 0.000 0.467 518 H N -0.621 118.296 119.070 -0.254 0.000 2.279 518 H HA -0.017 4.538 4.556 -0.003 0.000 0.327 518 H C 2.125 177.490 175.328 0.061 0.000 1.122 518 H CA 0.653 56.603 56.048 -0.162 0.000 1.618 518 H CB -0.647 28.875 29.762 -0.400 0.000 1.495 518 H HN 0.477 nan 8.280 nan 0.000 0.592 519 W N 1.662 122.744 121.300 -0.364 0.000 2.315 519 W HA -0.264 4.395 4.660 -0.002 0.000 0.323 519 W C 2.229 178.647 176.519 -0.168 0.000 1.233 519 W CA 1.786 58.937 57.345 -0.324 0.000 1.267 519 W CB -0.671 28.632 29.460 -0.261 0.000 1.160 519 W HN 0.386 nan 8.180 nan 0.000 0.474 520 L N 1.651 122.705 121.223 -0.281 0.000 2.109 520 L HA -0.119 4.220 4.340 -0.003 0.000 0.207 520 L C 1.994 178.647 176.870 -0.362 0.000 1.086 520 L CA 2.354 56.924 54.840 -0.451 0.000 0.760 520 L CB -1.191 40.748 42.059 -0.201 0.000 0.910 520 L HN 0.002 nan 8.230 nan 0.000 0.437 521 N N -1.766 116.850 118.700 -0.140 0.000 2.409 521 N HA -0.108 4.630 4.740 -0.003 0.000 0.179 521 N C 1.202 176.733 175.510 0.035 0.000 1.032 521 N CA 1.210 54.273 53.050 0.022 0.000 0.898 521 N CB 0.133 38.716 38.487 0.161 0.000 0.971 521 N HN 0.619 nan 8.380 nan 0.000 0.441 522 T N -2.200 112.323 114.554 -0.052 0.000 3.499 522 T HA 0.055 4.403 4.350 -0.003 0.000 0.227 522 T C 1.613 176.205 174.700 -0.179 0.000 0.946 522 T CA 0.034 62.108 62.100 -0.043 0.000 1.368 522 T CB -0.499 68.395 68.868 0.043 0.000 1.227 522 T HN 0.008 nan 8.240 nan 0.000 0.398 523 H N 1.783 120.648 119.070 -0.340 0.000 2.255 523 H HA -0.097 4.458 4.556 -0.003 0.000 0.290 523 H C 2.679 177.643 175.328 -0.606 0.000 1.087 523 H CA 2.381 58.149 56.048 -0.467 0.000 1.213 523 H CB -0.678 28.735 29.762 -0.583 0.000 1.349 523 H HN 0.579 nan 8.280 nan 0.000 0.487 524 A N 0.261 122.579 122.820 -0.837 0.000 1.898 524 A HA -0.068 4.250 4.320 -0.003 0.000 0.216 524 A C 2.810 180.119 177.584 -0.458 0.000 1.181 524 A CA 1.462 53.001 52.037 -0.830 0.000 0.620 524 A CB -0.749 17.540 19.000 -1.186 0.000 0.819 524 A HN 0.248 nan 8.150 nan 0.000 0.442 525 V N -0.561 119.126 119.914 -0.379 0.000 2.719 525 V HA -0.129 3.990 4.120 -0.003 0.000 0.252 525 V C 2.466 178.696 176.094 0.226 0.000 1.065 525 V CA 1.523 63.738 62.300 -0.143 0.000 1.086 525 V CB 0.099 31.744 31.823 -0.297 0.000 0.700 525 V HN 0.352 nan 8.190 nan 0.000 0.467 526 V N -0.532 119.461 119.914 0.131 0.000 2.548 526 V HA -0.208 3.910 4.120 -0.003 0.000 0.249 526 V C 2.363 178.568 176.094 0.185 0.000 1.055 526 V CA 1.786 64.230 62.300 0.240 0.000 1.065 526 V CB -0.422 31.444 31.823 0.070 0.000 0.681 526 V HN 0.602 nan 8.190 nan 0.000 0.462 527 E N -0.030 120.186 120.200 0.027 0.000 2.086 527 E HA -0.252 4.096 4.350 -0.003 0.000 0.200 527 E C -0.304 176.298 176.600 0.003 0.000 1.012 527 E CA 2.094 58.483 56.400 -0.019 0.000 0.812 527 E CB -0.901 28.776 29.700 -0.039 0.000 0.743 527 E HN 0.516 nan 8.360 nan 0.000 0.453 528 P HA -0.127 nan 4.420 nan 0.000 0.222 528 P C 0.683 177.974 177.300 -0.015 0.000 1.147 528 P CA 1.029 64.144 63.100 0.025 0.000 0.790 528 P CB -0.063 31.518 31.700 -0.199 0.000 0.780 529 F N -1.189 118.804 119.950 0.071 0.000 2.206 529 F HA -0.042 4.483 4.527 -0.003 0.000 0.298 529 F C 2.170 177.902 175.800 -0.112 0.000 1.090 529 F CA 1.091 59.129 58.000 0.063 0.000 1.323 529 F CB -0.929 38.162 39.000 0.151 0.000 1.028 529 F HN -0.175 nan 8.300 nan 0.000 0.492 530 I N -0.265 120.179 120.570 -0.209 0.000 2.233 530 I HA -0.268 3.901 4.170 -0.003 0.000 0.243 530 I C 2.209 178.248 176.117 -0.130 0.000 1.093 530 I CA 1.220 62.206 61.300 -0.523 0.000 1.380 530 I CB -0.493 37.201 38.000 -0.510 0.000 1.067 530 I HN 0.013 nan 8.210 nan 0.000 0.413 531 I N 1.001 121.529 120.570 -0.069 0.000 2.127 531 I HA -0.336 3.833 4.170 -0.003 0.000 0.241 531 I C 2.818 178.871 176.117 -0.107 0.000 1.075 531 I CA 1.618 62.859 61.300 -0.099 0.000 1.334 531 I CB -0.673 37.096 38.000 -0.385 0.000 1.040 531 I HN 0.196 nan 8.210 nan 0.000 0.405 532 A N 0.261 123.104 122.820 0.037 0.000 1.908 532 A HA -0.225 4.094 4.320 -0.003 0.000 0.218 532 A C 2.402 180.056 177.584 0.117 0.000 1.181 532 A CA 2.565 54.682 52.037 0.133 0.000 0.627 532 A CB -1.182 17.911 19.000 0.156 0.000 0.818 532 A HN 0.418 nan 8.150 nan 0.000 0.445 533 T N 0.685 115.326 114.554 0.146 0.000 2.652 533 T HA -0.154 4.195 4.350 -0.003 0.000 0.267 533 T C 1.790 176.547 174.700 0.095 0.000 1.039 533 T CA 1.578 63.787 62.100 0.182 0.000 1.153 533 T CB -0.466 68.587 68.868 0.308 0.000 0.863 533 T HN 0.587 nan 8.240 nan 0.000 0.428 534 N N 0.546 119.190 118.700 -0.093 0.000 2.381 534 N HA 0.003 4.742 4.740 -0.003 0.000 0.182 534 N C 2.031 177.351 175.510 -0.317 0.000 1.025 534 N CA 0.601 53.461 53.050 -0.317 0.000 0.888 534 N CB -0.011 37.784 38.487 -1.154 0.000 0.965 534 N HN 0.370 nan 8.380 nan 0.000 0.438 535 R N -0.362 119.969 120.500 -0.281 0.000 2.127 535 R HA 0.045 4.384 4.340 -0.003 0.000 0.217 535 R C 0.905 176.958 176.300 -0.413 0.000 1.074 535 R CA 0.814 56.683 56.100 -0.386 0.000 0.991 535 R CB 0.168 30.154 30.300 -0.523 0.000 0.895 535 R HN 0.305 nan 8.270 nan 0.000 0.450 536 H N -1.796 117.281 119.070 0.012 0.000 3.360 536 H HA 0.233 4.788 4.556 -0.002 0.000 0.262 536 H C -0.658 174.672 175.328 0.003 0.000 1.149 536 H CA -0.100 55.961 56.048 0.021 0.000 1.181 536 H CB 0.934 30.718 29.762 0.036 0.000 1.564 536 H HN -0.081 nan 8.280 nan 0.000 0.565 537 L N 1.278 122.572 121.223 0.118 0.000 2.325 537 L HA 0.290 4.629 4.340 -0.003 0.000 0.281 537 L C 0.554 177.462 176.870 0.063 0.000 1.004 537 L CA -0.433 54.437 54.840 0.050 0.000 0.823 537 L CB 1.879 43.976 42.059 0.063 0.000 1.236 537 L HN -0.063 nan 8.230 nan 0.000 0.415 538 S N 1.576 117.261 115.700 -0.026 0.000 2.585 538 S HA 0.216 4.685 4.470 -0.003 0.000 0.273 538 S C 1.581 175.857 174.600 -0.540 0.000 1.339 538 S CA -0.243 57.815 58.200 -0.238 0.000 1.028 538 S CB 0.957 64.023 63.200 -0.222 0.000 0.906 538 S HN 0.505 nan 8.310 nan 0.000 0.528 539 V N 3.389 122.802 119.914 -0.836 0.000 2.688 539 V HA -0.072 4.047 4.120 -0.003 0.000 0.256 539 V C 1.878 177.699 176.094 -0.454 0.000 1.084 539 V CA 1.764 63.405 62.300 -1.099 0.000 1.103 539 V CB -1.208 30.273 31.823 -0.568 0.000 0.688 539 V HN 0.659 nan 8.190 nan 0.000 0.480 540 V N -0.318 119.405 119.914 -0.319 0.000 2.535 540 V HA -0.008 4.110 4.120 -0.003 0.000 0.246 540 V C 1.559 177.619 176.094 -0.058 0.000 1.045 540 V CA 1.085 63.292 62.300 -0.155 0.000 1.058 540 V CB -0.895 30.798 31.823 -0.217 0.000 0.689 540 V HN 0.725 nan 8.190 nan 0.000 0.461 541 H N 2.209 121.213 119.070 -0.110 0.000 3.094 541 H HA -0.013 4.541 4.556 -0.003 0.000 0.320 541 H C -1.212 174.114 175.328 -0.003 0.000 1.000 541 H CA -0.803 55.225 56.048 -0.033 0.000 1.413 541 H CB 1.083 30.865 29.762 0.034 0.000 1.405 541 H HN 0.064 nan 8.280 nan 0.000 0.586 542 P HA -0.249 nan 4.420 nan 0.000 0.216 542 P C 1.209 178.659 177.300 0.250 0.000 1.153 542 P CA 1.350 64.306 63.100 -0.240 0.000 0.858 542 P CB 0.268 31.321 31.700 -1.079 0.000 0.789 543 I N -2.370 118.482 120.570 0.470 0.000 2.584 543 I HA -0.157 4.012 4.170 -0.003 0.000 0.255 543 I C 2.547 178.801 176.117 0.229 0.000 1.145 543 I CA 0.750 62.250 61.300 0.335 0.000 1.462 543 I CB -1.604 36.577 38.000 0.301 0.000 1.102 543 I HN -0.092 nan 8.210 nan 0.000 0.433 544 Y N 2.942 123.339 120.300 0.162 0.000 2.081 544 Y HA -0.303 4.246 4.550 -0.003 0.000 0.280 544 Y C 2.549 178.513 175.900 0.107 0.000 1.163 544 Y CA 2.058 60.223 58.100 0.109 0.000 1.135 544 Y CB -0.204 38.307 38.460 0.086 0.000 0.970 544 Y HN 0.060 nan 8.280 nan 0.000 0.498 545 K N -0.539 120.104 120.400 0.404 0.000 2.147 545 K HA -0.158 4.160 4.320 -0.003 0.000 0.205 545 K C 1.921 178.543 176.600 0.037 0.000 1.049 545 K CA 1.293 57.779 56.287 0.331 0.000 0.936 545 K CB -0.388 32.428 32.500 0.526 0.000 0.722 545 K HN 0.310 nan 8.250 nan 0.000 0.446 546 L N 0.823 122.013 121.223 -0.055 0.000 2.027 546 L HA -0.121 4.218 4.340 -0.003 0.000 0.206 546 L C 1.783 178.535 176.870 -0.197 0.000 1.074 546 L CA 1.642 56.273 54.840 -0.347 0.000 0.745 546 L CB -0.280 41.504 42.059 -0.458 0.000 0.898 546 L HN 0.039 nan 8.230 nan 0.000 0.433 547 L N -1.066 120.038 121.223 -0.198 0.000 2.375 547 L HA -0.062 4.277 4.340 -0.003 0.000 0.215 547 L C 2.476 178.965 176.870 -0.634 0.000 1.108 547 L CA 1.228 55.865 54.840 -0.338 0.000 0.830 547 L CB -1.241 40.646 42.059 -0.287 0.000 0.959 547 L HN 0.473 nan 8.230 nan 0.000 0.457 548 H N 0.773 119.498 119.070 -0.575 0.000 2.352 548 H HA -0.123 4.432 4.556 -0.003 0.000 0.299 548 H C -0.646 174.475 175.328 -0.346 0.000 1.097 548 H CA 1.801 57.531 56.048 -0.531 0.000 1.311 548 H CB -0.349 29.177 29.762 -0.395 0.000 1.377 548 H HN 0.215 nan 8.280 nan 0.000 0.504 549 P HA -0.108 nan 4.420 nan 0.000 0.222 549 P C 0.794 177.774 177.300 -0.533 0.000 1.147 549 P CA 1.202 63.998 63.100 -0.506 0.000 0.790 549 P CB -0.209 31.145 31.700 -0.575 0.000 0.780 550 H N -2.618 116.236 119.070 -0.360 0.000 2.543 550 H HA 0.106 4.660 4.556 -0.003 0.000 0.269 550 H C 0.393 175.714 175.328 -0.011 0.000 1.005 550 H CA 0.646 56.567 56.048 -0.212 0.000 1.146 550 H CB 0.165 29.805 29.762 -0.203 0.000 1.353 550 H HN 0.232 nan 8.280 nan 0.000 0.595 551 Y N 0.010 120.235 120.300 -0.125 0.000 2.500 551 Y HA 0.150 4.698 4.550 -0.003 0.000 0.246 551 Y C 1.303 177.120 175.900 -0.138 0.000 1.146 551 Y CA -0.812 57.233 58.100 -0.092 0.000 1.230 551 Y CB 0.135 38.566 38.460 -0.048 0.000 1.214 551 Y HN -0.028 nan 8.280 nan 0.000 0.526 552 R N 2.107 122.522 120.500 -0.142 0.000 2.488 552 R HA -0.087 4.251 4.340 -0.003 0.000 0.317 552 R C -0.134 175.946 176.300 -0.366 0.000 0.941 552 R CA 0.935 56.789 56.100 -0.410 0.000 1.076 552 R CB -0.179 29.755 30.300 -0.611 0.000 0.917 552 R HN 0.285 nan 8.270 nan 0.000 0.407 553 D N 1.907 122.164 120.400 -0.238 0.000 3.046 553 D HA -0.158 4.480 4.640 -0.003 0.000 0.210 553 D C 0.478 176.820 176.300 0.071 0.000 1.124 553 D CA 1.996 56.005 54.000 0.015 0.000 0.986 553 D CB -0.720 40.029 40.800 -0.085 0.000 1.118 553 D HN 0.745 nan 8.370 nan 0.000 0.416 554 T N -0.886 113.694 114.554 0.044 0.000 2.812 554 T HA -0.016 4.333 4.350 -0.003 0.000 0.264 554 T C 2.097 176.842 174.700 0.075 0.000 1.042 554 T CA 1.267 63.381 62.100 0.023 0.000 1.140 554 T CB -0.093 68.758 68.868 -0.029 0.000 0.870 554 T HN 0.295 nan 8.240 nan 0.000 0.445 555 M N 1.185 120.834 119.600 0.081 0.000 2.229 555 M HA -0.044 4.434 4.480 -0.003 0.000 0.264 555 M C 2.304 178.653 176.300 0.080 0.000 1.063 555 M CA 0.963 56.300 55.300 0.062 0.000 1.114 555 M CB -0.396 32.221 32.600 0.028 0.000 1.387 555 M HN 0.158 nan 8.290 nan 0.000 0.420 556 N N 1.400 120.169 118.700 0.115 0.000 2.058 556 N HA -0.157 4.582 4.740 -0.003 0.000 0.191 556 N C 1.438 177.039 175.510 0.152 0.000 1.037 556 N CA 1.310 54.438 53.050 0.131 0.000 0.848 556 N CB -0.173 38.428 38.487 0.190 0.000 1.021 556 N HN 0.243 nan 8.380 nan 0.000 0.422 557 I N 0.709 121.388 120.570 0.182 0.000 2.394 557 I HA -0.091 4.077 4.170 -0.003 0.000 0.251 557 I C 1.211 177.487 176.117 0.264 0.000 1.136 557 I CA 1.183 62.619 61.300 0.225 0.000 1.425 557 I CB -0.477 37.693 38.000 0.284 0.000 1.079 557 I HN 0.110 nan 8.210 nan 0.000 0.425 558 N N 0.870 119.740 118.700 0.285 0.000 2.270 558 N HA -0.022 4.716 4.740 -0.003 0.000 0.181 558 N C 1.914 177.567 175.510 0.237 0.000 1.016 558 N CA 1.285 54.550 53.050 0.358 0.000 0.870 558 N CB -0.850 37.814 38.487 0.295 0.000 0.979 558 N HN 0.503 nan 8.380 nan 0.000 0.431 559 G N 0.790 109.673 108.800 0.139 0.000 2.443 559 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.219 559 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.219 559 G C 1.594 176.536 174.900 0.070 0.000 1.131 559 G CA 0.380 45.526 45.100 0.077 0.000 0.775 559 G HN 0.265 nan 8.290 nan 0.000 0.547 560 L N 0.908 122.186 121.223 0.091 0.000 2.023 560 L HA 0.290 4.628 4.340 -0.003 0.000 0.205 560 L C 3.095 179.979 176.870 0.024 0.000 1.073 560 L CA 2.000 56.878 54.840 0.063 0.000 0.745 560 L CB -0.512 41.600 42.059 0.089 0.000 0.900 560 L HN 0.176 nan 8.230 nan 0.000 0.435 561 A N -0.126 122.710 122.820 0.027 0.000 1.948 561 A HA -0.242 4.076 4.320 -0.003 0.000 0.220 561 A C 2.380 179.877 177.584 -0.144 0.000 1.177 561 A CA 1.936 53.910 52.037 -0.106 0.000 0.636 561 A CB -0.659 18.220 19.000 -0.201 0.000 0.815 561 A HN 0.534 nan 8.150 nan 0.000 0.449 562 R N -1.237 119.254 120.500 -0.015 0.000 2.081 562 R HA -0.109 4.229 4.340 -0.003 0.000 0.235 562 R C 2.133 178.417 176.300 -0.027 0.000 1.131 562 R CA 1.507 57.611 56.100 0.007 0.000 0.960 562 R CB -0.595 29.746 30.300 0.067 0.000 0.856 562 R HN 0.550 nan 8.270 nan 0.000 0.436 563 L N -0.423 120.788 121.223 -0.020 0.000 2.156 563 L HA 0.019 4.358 4.340 -0.003 0.000 0.208 563 L C 1.569 178.411 176.870 -0.047 0.000 1.095 563 L CA 1.805 56.627 54.840 -0.029 0.000 0.770 563 L CB 0.218 42.267 42.059 -0.018 0.000 0.914 563 L HN -0.073 nan 8.230 nan 0.000 0.439 564 S N -2.509 113.156 115.700 -0.058 0.000 2.648 564 S HA 0.289 4.757 4.470 -0.003 0.000 0.270 564 S C 1.084 175.634 174.600 -0.084 0.000 1.080 564 S CA -0.210 57.954 58.200 -0.061 0.000 1.159 564 S CB 0.220 63.395 63.200 -0.042 0.000 1.091 564 S HN 0.215 nan 8.310 nan 0.000 0.605 565 L N 0.145 121.286 121.223 -0.137 0.000 2.526 565 L HA 0.478 4.816 4.340 -0.003 0.000 0.210 565 L C 1.369 178.084 176.870 -0.259 0.000 1.048 565 L CA 0.989 55.722 54.840 -0.179 0.000 0.852 565 L CB -0.468 41.459 42.059 -0.220 0.000 1.128 565 L HN 0.142 nan 8.230 nan 0.000 0.482 566 V N 0.470 120.172 119.914 -0.353 0.000 3.319 566 V HA 0.169 4.287 4.120 -0.003 0.000 0.317 566 V C 0.380 176.327 176.094 -0.245 0.000 1.411 566 V CA -0.083 61.950 62.300 -0.445 0.000 1.112 566 V CB -0.433 30.863 31.823 -0.878 0.000 1.031 566 V HN 0.571 nan 8.190 nan 0.000 0.448 567 N N -0.167 118.435 118.700 -0.164 0.000 2.478 567 N HA 0.181 4.920 4.740 -0.003 0.000 0.275 567 N C -0.224 175.238 175.510 -0.079 0.000 1.221 567 N CA -0.766 52.224 53.050 -0.100 0.000 0.979 567 N CB 0.441 38.884 38.487 -0.074 0.000 1.202 567 N HN 0.195 nan 8.380 nan 0.000 0.564 568 D N -0.949 119.425 120.400 -0.045 0.000 2.371 568 D HA 0.173 4.811 4.640 -0.003 0.000 0.256 568 D C 0.728 177.038 176.300 0.016 0.000 1.193 568 D CA 0.144 54.136 54.000 -0.013 0.000 0.881 568 D CB 0.333 41.155 40.800 0.037 0.000 1.143 568 D HN 0.992 nan 8.370 nan 0.000 0.473 569 G N 2.412 111.211 108.800 -0.001 0.000 2.148 569 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.254 569 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.254 569 G C 0.618 175.511 174.900 -0.013 0.000 0.981 569 G CA 0.145 45.249 45.100 0.007 0.000 0.670 569 G HN 0.925 nan 8.290 nan 0.000 0.528 570 G N -1.293 107.485 108.800 -0.036 0.000 2.535 570 G HA2 0.527 4.486 3.960 -0.003 0.000 0.282 570 G HA3 0.527 4.486 3.960 -0.003 0.000 0.282 570 G C 1.271 176.147 174.900 -0.039 0.000 1.350 570 G CA 0.364 45.435 45.100 -0.047 0.000 1.039 570 G HN 0.684 nan 8.290 nan 0.000 0.509 571 V N 0.144 120.035 119.914 -0.038 0.000 2.358 571 V HA -0.120 3.998 4.120 -0.003 0.000 0.246 571 V C 2.768 178.880 176.094 0.030 0.000 1.047 571 V CA 1.292 63.581 62.300 -0.019 0.000 1.035 571 V CB -0.621 31.200 31.823 -0.004 0.000 0.658 571 V HN 0.562 nan 8.190 nan 0.000 0.452 572 I N -0.196 120.395 120.570 0.036 0.000 2.252 572 I HA -0.196 3.973 4.170 -0.003 0.000 0.245 572 I C 2.587 178.782 176.117 0.131 0.000 1.102 572 I CA 1.480 62.869 61.300 0.150 0.000 1.385 572 I CB -0.438 37.519 38.000 -0.072 0.000 1.064 572 I HN 0.417 nan 8.210 nan 0.000 0.414 573 E N 0.671 120.877 120.200 0.010 0.000 2.051 573 E HA -0.272 4.076 4.350 -0.003 0.000 0.192 573 E C 2.163 178.757 176.600 -0.010 0.000 0.991 573 E CA 1.260 57.656 56.400 -0.006 0.000 0.799 573 E CB -0.147 29.524 29.700 -0.048 0.000 0.748 573 E HN 0.580 nan 8.360 nan 0.000 0.449 574 Q N -0.317 119.465 119.800 -0.031 0.000 2.230 574 Q HA -0.052 4.287 4.340 -0.003 0.000 0.202 574 Q C 1.785 177.714 176.000 -0.119 0.000 0.963 574 Q CA 1.394 57.162 55.803 -0.058 0.000 0.866 574 Q CB 0.298 28.999 28.738 -0.061 0.000 0.931 574 Q HN 0.154 nan 8.270 nan 0.000 0.452 575 T N -0.656 113.800 114.554 -0.164 0.000 3.039 575 T HA 0.140 4.488 4.350 -0.003 0.000 0.250 575 T C 0.010 174.355 174.700 -0.591 0.000 1.052 575 T CA 0.365 62.199 62.100 -0.443 0.000 1.125 575 T CB 0.192 68.660 68.868 -0.667 0.000 0.908 575 T HN -0.037 nan 8.240 nan 0.000 0.473 576 F N -0.070 119.815 119.950 -0.108 0.000 2.557 576 F HA 0.493 5.019 4.527 -0.002 0.000 0.336 576 F C 1.022 176.755 175.800 -0.112 0.000 1.058 576 F CA -1.281 56.635 58.000 -0.141 0.000 0.988 576 F CB 0.855 39.734 39.000 -0.202 0.000 1.275 576 F HN -0.225 nan 8.300 nan 0.000 0.488 577 L N 0.825 122.078 121.223 0.050 0.000 2.042 577 L HA -0.164 4.174 4.340 -0.003 0.000 0.210 577 L C 1.629 178.651 176.870 0.253 0.000 1.076 577 L CA 1.857 56.739 54.840 0.070 0.000 0.749 577 L CB -0.409 41.677 42.059 0.045 0.000 0.893 577 L HN 0.581 nan 8.230 nan 0.000 0.432 578 W N 0.333 121.708 121.300 0.126 0.000 2.699 578 W HA 0.309 4.967 4.660 -0.002 0.000 0.249 578 W C 1.771 178.366 176.519 0.127 0.000 1.280 578 W CA 0.658 58.075 57.345 0.120 0.000 1.345 578 W CB -1.820 27.684 29.460 0.073 0.000 1.128 578 W HN 0.395 nan 8.180 nan 0.000 0.642 579 G N 1.897 110.844 108.800 0.245 0.000 2.583 579 G HA2 -0.444 3.514 3.960 -0.003 0.000 0.292 579 G HA3 -0.444 3.514 3.960 -0.003 0.000 0.292 579 G C 1.147 176.056 174.900 0.016 0.000 1.203 579 G CA 1.449 46.612 45.100 0.106 0.000 0.987 579 G HN 0.379 nan 8.290 nan 0.000 0.554 580 R N -0.135 120.280 120.500 -0.142 0.000 2.328 580 R HA 0.195 4.534 4.340 -0.003 0.000 0.207 580 R C 1.729 177.809 176.300 -0.368 0.000 1.056 580 R CA 2.053 57.975 56.100 -0.296 0.000 1.016 580 R CB -0.294 29.742 30.300 -0.439 0.000 0.872 580 R HN 0.566 nan 8.270 nan 0.000 0.471 581 Y N 0.145 120.447 120.300 0.002 0.000 2.485 581 Y HA 0.345 4.894 4.550 -0.002 0.000 0.260 581 Y C 1.770 177.603 175.900 -0.111 0.000 1.173 581 Y CA -0.321 57.713 58.100 -0.110 0.000 1.252 581 Y CB 0.576 38.919 38.460 -0.195 0.000 1.123 581 Y HN 0.047 nan 8.280 nan 0.000 0.524 582 S N -0.070 115.695 115.700 0.108 0.000 2.343 582 S HA -0.159 4.310 4.470 -0.003 0.000 0.219 582 S C 2.152 176.808 174.600 0.093 0.000 1.033 582 S CA 1.846 60.172 58.200 0.211 0.000 1.014 582 S CB -0.534 62.735 63.200 0.116 0.000 0.915 582 S HN 0.292 nan 8.310 nan 0.000 0.435 583 V N 2.949 122.817 119.914 -0.076 0.000 2.427 583 V HA -0.178 3.940 4.120 -0.003 0.000 0.248 583 V C 2.496 178.456 176.094 -0.223 0.000 1.051 583 V CA 1.884 64.090 62.300 -0.157 0.000 1.048 583 V CB -1.179 30.478 31.823 -0.277 0.000 0.666 583 V HN 0.681 nan 8.190 nan 0.000 0.456 584 E N 0.753 120.773 120.200 -0.301 0.000 2.106 584 E HA -0.241 4.107 4.350 -0.003 0.000 0.192 584 E C 2.141 178.606 176.600 -0.226 0.000 0.984 584 E CA 1.616 57.727 56.400 -0.481 0.000 0.806 584 E CB -0.448 28.825 29.700 -0.711 0.000 0.750 584 E HN 0.534 nan 8.360 nan 0.000 0.458 585 M N 1.834 121.303 119.600 -0.219 0.000 2.213 585 M HA -0.122 4.356 4.480 -0.003 0.000 0.263 585 M C 2.595 178.909 176.300 0.023 0.000 1.062 585 M CA 1.765 56.928 55.300 -0.228 0.000 1.105 585 M CB -0.242 32.008 32.600 -0.583 0.000 1.385 585 M HN 0.272 nan 8.290 nan 0.000 0.417 586 S N 0.579 116.365 115.700 0.144 0.000 2.399 586 S HA -0.081 4.387 4.470 -0.003 0.000 0.231 586 S C 2.026 176.830 174.600 0.339 0.000 1.022 586 S CA 1.012 59.371 58.200 0.264 0.000 0.983 586 S CB -0.492 62.892 63.200 0.307 0.000 0.803 586 S HN 0.454 nan 8.310 nan 0.000 0.480 587 A N 1.515 124.540 122.820 0.343 0.000 1.897 587 A HA 0.150 4.468 4.320 -0.003 0.000 0.215 587 A C 2.401 180.282 177.584 0.494 0.000 1.181 587 A CA 1.365 53.704 52.037 0.503 0.000 0.620 587 A CB -1.067 18.110 19.000 0.295 0.000 0.821 587 A HN 0.448 nan 8.150 nan 0.000 0.443 588 V N -0.209 119.951 119.914 0.411 0.000 2.332 588 V HA -0.242 3.876 4.120 -0.003 0.000 0.248 588 V C 2.506 178.764 176.094 0.274 0.000 1.055 588 V CA 2.063 64.561 62.300 0.330 0.000 1.038 588 V CB -0.795 31.198 31.823 0.284 0.000 0.651 588 V HN 0.360 nan 8.190 nan 0.000 0.450 589 V N -1.002 119.071 119.914 0.265 0.000 2.626 589 V HA -0.239 3.880 4.120 -0.003 0.000 0.252 589 V C 2.146 178.428 176.094 0.313 0.000 1.067 589 V CA 1.944 64.402 62.300 0.264 0.000 1.081 589 V CB -0.778 31.191 31.823 0.244 0.000 0.686 589 V HN 0.731 nan 8.190 nan 0.000 0.468 590 Y N 1.278 121.714 120.300 0.228 0.000 2.509 590 Y HA -0.083 4.466 4.550 -0.002 0.000 0.293 590 Y C 2.182 178.261 175.900 0.297 0.000 1.133 590 Y CA 1.036 59.279 58.100 0.238 0.000 1.283 590 Y CB -0.239 38.288 38.460 0.111 0.000 1.001 590 Y HN 0.203 nan 8.280 nan 0.000 0.555 591 K N -0.124 120.394 120.400 0.196 0.000 2.281 591 K HA -0.166 4.153 4.320 -0.003 0.000 0.203 591 K C 0.734 177.373 176.600 0.066 0.000 1.046 591 K CA 1.524 57.876 56.287 0.107 0.000 0.938 591 K CB -0.028 32.563 32.500 0.152 0.000 0.737 591 K HN 0.365 nan 8.250 nan 0.000 0.458 592 D N -1.002 119.452 120.400 0.090 0.000 2.389 592 D HA -0.036 4.602 4.640 -0.003 0.000 0.206 592 D C -0.133 176.159 176.300 -0.012 0.000 1.055 592 D CA -0.069 53.959 54.000 0.048 0.000 0.856 592 D CB -0.060 40.789 40.800 0.081 0.000 0.957 592 D HN 0.154 nan 8.370 nan 0.000 0.509 593 W N 2.973 124.177 121.300 -0.161 0.000 2.607 593 W HA 0.124 4.783 4.660 -0.002 0.000 0.336 593 W C -0.080 176.200 176.519 -0.398 0.000 1.439 593 W CA -0.146 57.075 57.345 -0.206 0.000 1.346 593 W CB 0.321 29.702 29.460 -0.132 0.000 1.425 593 W HN -0.290 nan 8.180 nan 0.000 0.565 594 V N 9.574 128.706 119.914 -1.304 0.000 2.378 594 V HA 0.232 4.350 4.120 -0.003 0.000 0.288 594 V C 0.709 175.559 176.094 -2.073 0.000 1.016 594 V CA -0.862 60.191 62.300 -2.079 0.000 0.840 594 V CB 0.645 31.170 31.823 -2.164 0.000 0.994 594 V HN 0.649 nan 8.190 nan 0.000 0.431 595 F N 5.033 123.522 119.950 -2.434 0.000 2.085 595 F HA -0.224 4.302 4.527 -0.003 0.000 0.299 595 F C 2.249 177.669 175.800 -0.633 0.000 1.096 595 F CA 3.151 60.374 58.000 -1.296 0.000 1.227 595 F CB -0.470 38.180 39.000 -0.584 0.000 0.983 595 F HN 0.712 nan 8.300 nan 0.000 0.482 596 T N -2.944 111.207 114.554 -0.672 0.000 3.085 596 T HA -0.061 4.287 4.350 -0.003 0.000 0.263 596 T C 1.245 175.648 174.700 -0.494 0.000 1.127 596 T CA 1.061 62.873 62.100 -0.481 0.000 1.103 596 T CB -0.358 68.410 68.868 -0.166 0.000 0.921 596 T HN 0.188 nan 8.240 nan 0.000 0.510 597 D N 0.965 120.996 120.400 -0.615 0.000 2.339 597 D HA 0.064 4.703 4.640 -0.003 0.000 0.217 597 D C 1.967 178.020 176.300 -0.412 0.000 1.050 597 D CA 0.218 53.928 54.000 -0.485 0.000 0.856 597 D CB 0.055 40.555 40.800 -0.500 0.000 0.922 597 D HN 0.349 nan 8.370 nan 0.000 0.518 598 Q N 0.135 119.672 119.800 -0.439 0.000 2.424 598 Q HA 0.182 4.520 4.340 -0.003 0.000 0.204 598 Q C 0.589 176.422 176.000 -0.278 0.000 0.933 598 Q CA 0.029 55.697 55.803 -0.225 0.000 0.929 598 Q CB 0.201 28.908 28.738 -0.051 0.000 1.037 598 Q HN 0.122 nan 8.270 nan 0.000 0.511 599 A N 1.525 124.060 122.820 -0.475 0.000 2.524 599 A HA 0.036 4.355 4.320 -0.003 0.000 0.250 599 A C 1.248 178.166 177.584 -1.110 0.000 1.078 599 A CA -0.172 51.340 52.037 -0.876 0.000 0.761 599 A CB 0.103 18.706 19.000 -0.662 0.000 1.012 599 A HN 0.282 nan 8.150 nan 0.000 0.500 600 L N 4.447 124.622 121.223 -1.748 0.000 2.021 600 L HA -0.117 4.222 4.340 -0.003 0.000 0.215 600 L C -0.689 175.630 176.870 -0.920 0.000 1.074 600 L CA 2.855 56.915 54.840 -1.299 0.000 0.760 600 L CB -1.112 40.004 42.059 -1.572 0.000 0.889 600 L HN 0.562 nan 8.230 nan 0.000 0.433 601 P HA -0.143 nan 4.420 nan 0.000 0.216 601 P C 1.480 178.540 177.300 -0.400 0.000 1.150 601 P CA 1.921 64.693 63.100 -0.546 0.000 0.837 601 P CB -0.201 31.237 31.700 -0.437 0.000 0.786 602 A N -0.107 122.453 122.820 -0.434 0.000 1.930 602 A HA -0.236 4.083 4.320 -0.003 0.000 0.217 602 A C 2.176 179.609 177.584 -0.253 0.000 1.175 602 A CA 2.165 54.020 52.037 -0.302 0.000 0.627 602 A CB -1.631 17.182 19.000 -0.312 0.000 0.815 602 A HN 0.197 nan 8.150 nan 0.000 0.443 603 D N -0.891 119.342 120.400 -0.279 0.000 2.144 603 D HA -0.115 4.524 4.640 -0.003 0.000 0.200 603 D C 1.655 177.892 176.300 -0.104 0.000 0.978 603 D CA 0.901 54.798 54.000 -0.172 0.000 0.833 603 D CB -0.108 40.607 40.800 -0.143 0.000 0.961 603 D HN 0.192 nan 8.370 nan 0.000 0.470 604 L N 0.484 121.618 121.223 -0.147 0.000 2.056 604 L HA 0.027 4.365 4.340 -0.003 0.000 0.207 604 L C 2.253 179.096 176.870 -0.045 0.000 1.078 604 L CA 1.204 55.995 54.840 -0.082 0.000 0.749 604 L CB -0.566 41.395 42.059 -0.163 0.000 0.901 604 L HN 0.279 nan 8.230 nan 0.000 0.433 605 I N -1.261 119.257 120.570 -0.086 0.000 2.406 605 I HA -0.237 3.931 4.170 -0.003 0.000 0.249 605 I C 2.489 178.579 176.117 -0.046 0.000 1.122 605 I CA 0.757 62.020 61.300 -0.061 0.000 1.431 605 I CB -0.360 37.589 38.000 -0.085 0.000 1.087 605 I HN 0.269 nan 8.210 nan 0.000 0.424 606 K N 1.716 122.076 120.400 -0.066 0.000 2.026 606 K HA -0.129 4.190 4.320 -0.003 0.000 0.208 606 K C 1.895 178.480 176.600 -0.025 0.000 1.048 606 K CA 1.387 57.638 56.287 -0.059 0.000 0.929 606 K CB 0.008 32.453 32.500 -0.091 0.000 0.713 606 K HN 0.207 nan 8.250 nan 0.000 0.439 607 R N -0.534 119.964 120.500 -0.004 0.000 2.328 607 R HA 0.026 4.365 4.340 -0.003 0.000 0.206 607 R C 0.923 177.258 176.300 0.057 0.000 0.990 607 R CA 0.501 56.620 56.100 0.032 0.000 1.085 607 R CB -0.011 30.326 30.300 0.062 0.000 0.998 607 R HN 0.509 nan 8.270 nan 0.000 0.484 608 G N 0.549 109.372 108.800 0.039 0.000 2.166 608 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.260 608 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.260 608 G C 0.842 175.805 174.900 0.104 0.000 0.986 608 G CA 0.475 45.605 45.100 0.050 0.000 0.683 608 G HN 0.199 nan 8.290 nan 0.000 0.527 609 M N -0.419 119.262 119.600 0.134 0.000 2.501 609 M HA 0.455 4.933 4.480 -0.003 0.000 0.261 609 M C 1.341 177.730 176.300 0.148 0.000 1.129 609 M CA 1.140 56.566 55.300 0.211 0.000 1.126 609 M CB -0.200 32.576 32.600 0.294 0.000 1.359 609 M HN 0.712 nan 8.290 nan 0.000 0.471 610 A N 0.816 123.677 122.820 0.068 0.000 2.384 610 A HA 0.781 5.099 4.320 -0.003 0.000 0.312 610 A C -1.015 176.574 177.584 0.008 0.000 1.113 610 A CA -0.596 51.455 52.037 0.022 0.000 0.779 610 A CB 1.810 20.788 19.000 -0.036 0.000 1.307 610 A HN 0.206 nan 8.150 nan 0.000 0.436 611 I N -0.170 120.401 120.570 0.003 0.000 2.569 611 I HA 0.415 4.583 4.170 -0.003 0.000 0.290 611 I C -0.252 175.857 176.117 -0.013 0.000 1.088 611 I CA -0.262 61.034 61.300 -0.008 0.000 1.047 611 I CB 1.953 39.953 38.000 0.001 0.000 1.237 611 I HN 0.781 nan 8.210 nan 0.000 0.421 612 E N 4.823 125.010 120.200 -0.021 0.000 2.729 612 E HA -0.001 4.347 4.350 -0.003 0.000 0.246 612 E C -1.122 175.471 176.600 -0.011 0.000 0.984 612 E CA 1.036 57.425 56.400 -0.019 0.000 0.951 612 E CB 0.150 29.837 29.700 -0.022 0.000 0.914 612 E HN 0.437 nan 8.360 nan 0.000 0.509 613 D N 5.273 125.667 120.400 -0.009 0.000 2.602 613 D HA 0.155 4.794 4.640 -0.003 0.000 0.245 613 D C -2.420 173.874 176.300 -0.009 0.000 1.325 613 D CA -2.032 51.964 54.000 -0.008 0.000 0.952 613 D CB 1.546 42.341 40.800 -0.007 0.000 1.317 613 D HN 0.142 nan 8.370 nan 0.000 0.577 614 P HA 0.150 nan 4.420 nan 0.000 0.243 614 P C 0.142 177.434 177.300 -0.015 0.000 1.668 614 P CA 0.003 63.097 63.100 -0.011 0.000 0.898 614 P CB 0.240 31.934 31.700 -0.009 0.000 1.637 615 S N -1.400 114.289 115.700 -0.017 0.000 3.009 615 S HA 0.264 4.732 4.470 -0.003 0.000 0.254 615 S C -0.030 174.553 174.600 -0.029 0.000 1.004 615 S CA -0.249 57.939 58.200 -0.020 0.000 1.119 615 S CB -0.006 63.185 63.200 -0.015 0.000 1.075 615 S HN 0.185 nan 8.310 nan 0.000 0.618 616 C N 1.479 120.758 119.300 -0.035 0.000 2.667 616 C HA 0.528 4.987 4.460 -0.003 0.000 0.323 616 C C -1.075 173.861 174.990 -0.090 0.000 1.214 616 C CA -1.237 57.751 59.018 -0.050 0.000 1.721 616 C CB 1.322 29.042 27.740 -0.033 0.000 2.275 616 C HN 0.327 nan 8.230 nan 0.000 0.491 617 P HA -0.187 nan 4.420 nan 0.000 0.216 617 P C 0.696 177.756 177.300 -0.401 0.000 1.167 617 P CA 1.782 64.692 63.100 -0.317 0.000 0.933 617 P CB -0.022 31.432 31.700 -0.409 0.000 0.793 618 H N -2.801 116.261 119.070 -0.014 0.000 2.505 618 H HA 0.369 4.924 4.556 -0.003 0.000 0.286 618 H C 1.339 176.659 175.328 -0.014 0.000 1.072 618 H CA 0.729 56.773 56.048 -0.008 0.000 1.141 618 H CB -0.009 29.751 29.762 -0.002 0.000 1.550 618 H HN 0.274 nan 8.280 nan 0.000 0.547 619 G N 1.712 110.537 108.800 0.041 0.000 2.159 619 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.256 619 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.256 619 G C 0.376 175.285 174.900 0.015 0.000 0.977 619 G CA 0.576 45.689 45.100 0.022 0.000 0.652 619 G HN 0.536 nan 8.290 nan 0.000 0.531 620 I N -2.801 117.783 120.570 0.024 0.000 2.969 620 I HA 0.906 5.075 4.170 -0.003 0.000 0.307 620 I C -0.406 175.715 176.117 0.006 0.000 1.149 620 I CA -1.948 59.352 61.300 0.002 0.000 1.008 620 I CB 2.129 40.115 38.000 -0.023 0.000 1.232 620 I HN 0.197 nan 8.210 nan 0.000 0.435 621 R N 3.975 124.476 120.500 0.001 0.000 2.561 621 R HA 0.723 5.062 4.340 -0.003 0.000 0.297 621 R C -1.582 174.729 176.300 0.018 0.000 0.969 621 R CA -0.878 55.227 56.100 0.007 0.000 0.879 621 R CB 1.686 31.989 30.300 0.006 0.000 1.178 621 R HN 0.677 nan 8.270 nan 0.000 0.445 622 L N 3.145 124.383 121.223 0.026 0.000 2.426 622 L HA 0.160 4.498 4.340 -0.003 0.000 0.271 622 L C 1.619 178.534 176.870 0.074 0.000 1.169 622 L CA -0.760 54.111 54.840 0.052 0.000 0.836 622 L CB 1.262 43.352 42.059 0.053 0.000 1.112 622 L HN 0.743 nan 8.230 nan 0.000 0.465 623 V N 0.316 120.301 119.914 0.119 0.000 3.506 623 V HA 0.224 4.342 4.120 -0.003 0.000 0.263 623 V C 0.721 176.912 176.094 0.161 0.000 1.203 623 V CA 0.516 62.906 62.300 0.150 0.000 1.133 623 V CB -0.171 31.768 31.823 0.194 0.000 0.802 623 V HN 0.569 nan 8.190 nan 0.000 0.459 624 I N 0.897 121.518 120.570 0.085 0.000 2.411 624 I HA 0.349 4.517 4.170 -0.003 0.000 0.284 624 I C 1.155 177.292 176.117 0.034 0.000 1.012 624 I CA -0.315 60.971 61.300 -0.023 0.000 1.119 624 I CB 1.847 39.699 38.000 -0.245 0.000 1.261 624 I HN 0.057 nan 8.210 nan 0.000 0.448 625 E N 2.608 122.821 120.200 0.022 0.000 2.049 625 E HA -0.244 4.105 4.350 -0.003 0.000 0.198 625 E C 0.392 177.013 176.600 0.036 0.000 1.007 625 E CA 1.326 57.741 56.400 0.026 0.000 0.809 625 E CB 0.140 29.847 29.700 0.012 0.000 0.749 625 E HN 0.495 nan 8.360 nan 0.000 0.450 626 D N -0.397 120.015 120.400 0.019 0.000 2.741 626 D HA -0.021 4.617 4.640 -0.003 0.000 0.233 626 D C -1.507 174.826 176.300 0.054 0.000 1.160 626 D CA -0.060 53.953 54.000 0.023 0.000 1.003 626 D CB -0.272 40.525 40.800 -0.005 0.000 1.064 626 D HN 0.052 nan 8.370 nan 0.000 0.503 627 Y N 2.103 122.348 120.300 -0.091 0.000 2.712 627 Y HA 0.379 4.927 4.550 -0.003 0.000 0.328 627 Y C -2.134 173.699 175.900 -0.111 0.000 0.995 627 Y CA -3.093 54.943 58.100 -0.106 0.000 1.283 627 Y CB 1.295 39.702 38.460 -0.088 0.000 1.092 627 Y HN 0.072 nan 8.280 nan 0.000 0.519 628 P HA -0.231 nan 4.420 nan 0.000 0.213 628 P C 1.430 178.562 177.300 -0.280 0.000 1.170 628 P CA 1.733 64.724 63.100 -0.182 0.000 0.898 628 P CB -0.134 31.301 31.700 -0.442 0.000 0.787 629 Y N 0.042 120.005 120.300 -0.563 0.000 2.172 629 Y HA -0.292 4.257 4.550 -0.003 0.000 0.280 629 Y C 2.167 177.969 175.900 -0.164 0.000 1.209 629 Y CA 2.382 60.345 58.100 -0.228 0.000 1.171 629 Y CB -1.350 37.092 38.460 -0.031 0.000 0.965 629 Y HN -0.062 nan 8.280 nan 0.000 0.520 630 T N -0.963 113.226 114.554 -0.609 0.000 3.040 630 T HA 0.028 4.377 4.350 -0.003 0.000 0.252 630 T C 1.807 176.257 174.700 -0.417 0.000 1.064 630 T CA 0.937 62.556 62.100 -0.802 0.000 1.110 630 T CB -0.371 67.789 68.868 -1.181 0.000 0.921 630 T HN 0.261 nan 8.240 nan 0.000 0.480 631 V N 0.558 120.337 119.914 -0.226 0.000 2.427 631 V HA -0.042 4.077 4.120 -0.003 0.000 0.248 631 V C 2.052 178.127 176.094 -0.030 0.000 1.051 631 V CA 1.562 63.816 62.300 -0.077 0.000 1.048 631 V CB -0.690 31.131 31.823 -0.003 0.000 0.666 631 V HN 0.265 nan 8.190 nan 0.000 0.456 632 D N 1.660 122.052 120.400 -0.013 0.000 2.162 632 D HA 0.010 4.649 4.640 -0.003 0.000 0.203 632 D C 2.301 178.638 176.300 0.062 0.000 0.967 632 D CA 1.611 55.656 54.000 0.075 0.000 0.840 632 D CB -0.657 40.261 40.800 0.197 0.000 0.972 632 D HN 0.485 nan 8.370 nan 0.000 0.482 633 G N 0.724 109.503 108.800 -0.035 0.000 2.418 633 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.217 633 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.217 633 G C 1.678 176.558 174.900 -0.033 0.000 1.158 633 G CA 0.190 45.335 45.100 0.076 0.000 0.771 633 G HN 0.230 nan 8.290 nan 0.000 0.545 634 L N 0.216 121.308 121.223 -0.218 0.000 2.046 634 L HA -0.071 4.268 4.340 -0.003 0.000 0.208 634 L C 3.009 179.636 176.870 -0.405 0.000 1.077 634 L CA 1.093 55.719 54.840 -0.356 0.000 0.747 634 L CB -0.292 41.568 42.059 -0.331 0.000 0.896 634 L HN 0.210 nan 8.230 nan 0.000 0.432 635 E N 0.160 120.276 120.200 -0.139 0.000 2.058 635 E HA -0.229 4.119 4.350 -0.003 0.000 0.194 635 E C 2.195 178.836 176.600 0.068 0.000 0.997 635 E CA 1.196 57.606 56.400 0.018 0.000 0.801 635 E CB -0.206 29.566 29.700 0.119 0.000 0.746 635 E HN 0.435 nan 8.360 nan 0.000 0.450 636 I N 0.390 121.052 120.570 0.153 0.000 2.315 636 I HA -0.226 3.942 4.170 -0.003 0.000 0.248 636 I C 2.401 178.724 176.117 0.344 0.000 1.117 636 I CA 0.907 62.377 61.300 0.283 0.000 1.404 636 I CB -1.044 37.195 38.000 0.398 0.000 1.071 636 I HN 0.321 nan 8.210 nan 0.000 0.419 637 W N 2.726 124.060 121.300 0.057 0.000 2.378 637 W HA -0.230 4.429 4.660 -0.003 0.000 0.313 637 W C 1.825 178.304 176.519 -0.066 0.000 1.197 637 W CA 1.396 58.671 57.345 -0.116 0.000 1.304 637 W CB -0.343 28.775 29.460 -0.569 0.000 1.148 637 W HN 0.129 nan 8.180 nan 0.000 0.494 638 D N 0.712 121.049 120.400 -0.104 0.000 2.218 638 D HA -0.107 4.531 4.640 -0.003 0.000 0.204 638 D C 2.311 178.587 176.300 -0.040 0.000 0.976 638 D CA 1.727 55.648 54.000 -0.132 0.000 0.853 638 D CB -0.502 40.289 40.800 -0.016 0.000 0.939 638 D HN 0.192 nan 8.370 nan 0.000 0.481 639 A N 0.141 123.015 122.820 0.090 0.000 1.929 639 A HA -0.058 4.260 4.320 -0.003 0.000 0.216 639 A C 2.299 180.049 177.584 0.276 0.000 1.176 639 A CA 0.575 52.764 52.037 0.255 0.000 0.628 639 A CB -0.470 18.738 19.000 0.345 0.000 0.816 639 A HN 0.180 nan 8.150 nan 0.000 0.444 640 I N -0.401 120.272 120.570 0.170 0.000 2.202 640 I HA -0.244 3.925 4.170 -0.003 0.000 0.242 640 I C 2.528 178.502 176.117 -0.238 0.000 1.091 640 I CA 1.915 63.199 61.300 -0.027 0.000 1.368 640 I CB -0.151 37.854 38.000 0.008 0.000 1.058 640 I HN 0.402 nan 8.210 nan 0.000 0.410 641 K N 0.653 120.806 120.400 -0.411 0.000 2.155 641 K HA -0.114 4.205 4.320 -0.003 0.000 0.203 641 K C 1.919 178.399 176.600 -0.200 0.000 1.052 641 K CA 1.641 57.653 56.287 -0.458 0.000 0.948 641 K CB -0.039 31.985 32.500 -0.793 0.000 0.728 641 K HN 0.181 nan 8.250 nan 0.000 0.448 642 T N 0.690 115.176 114.554 -0.113 0.000 2.788 642 T HA -0.181 4.167 4.350 -0.003 0.000 0.268 642 T C 1.291 176.049 174.700 0.098 0.000 1.044 642 T CA 1.266 63.364 62.100 -0.003 0.000 1.139 642 T CB -0.392 68.505 68.868 0.049 0.000 0.867 642 T HN 0.549 nan 8.240 nan 0.000 0.454 643 W N 1.676 122.866 121.300 -0.183 0.000 2.418 643 W HA -0.083 4.575 4.660 -0.003 0.000 0.292 643 W C 1.502 177.959 176.519 -0.104 0.000 1.213 643 W CA 0.292 57.498 57.345 -0.232 0.000 1.283 643 W CB -0.356 28.613 29.460 -0.819 0.000 1.119 643 W HN 0.032 nan 8.180 nan 0.000 0.542 644 V N 0.774 120.439 119.914 -0.415 0.000 2.548 644 V HA -0.276 3.842 4.120 -0.003 0.000 0.249 644 V C 2.596 178.610 176.094 -0.133 0.000 1.055 644 V CA 2.106 64.123 62.300 -0.472 0.000 1.065 644 V CB -1.163 30.428 31.823 -0.388 0.000 0.681 644 V HN 0.313 nan 8.190 nan 0.000 0.462 645 H N 0.776 119.774 119.070 -0.119 0.000 2.363 645 H HA -0.091 4.464 4.556 -0.003 0.000 0.301 645 H C 2.238 177.597 175.328 0.053 0.000 1.074 645 H CA 1.822 57.849 56.048 -0.035 0.000 1.354 645 H CB 0.293 29.955 29.762 -0.166 0.000 1.397 645 H HN 0.550 nan 8.280 nan 0.000 0.516 646 E N -0.715 119.594 120.200 0.181 0.000 2.204 646 E HA -0.180 4.169 4.350 -0.003 0.000 0.194 646 E C 1.732 178.443 176.600 0.184 0.000 0.989 646 E CA 0.683 57.202 56.400 0.198 0.000 0.824 646 E CB -0.062 29.787 29.700 0.248 0.000 0.756 646 E HN 0.491 nan 8.360 nan 0.000 0.477 647 Y N 0.785 121.055 120.300 -0.050 0.000 2.269 647 Y HA -0.115 4.434 4.550 -0.002 0.000 0.294 647 Y C 2.145 178.119 175.900 0.123 0.000 1.120 647 Y CA 0.726 58.789 58.100 -0.062 0.000 1.159 647 Y CB -0.012 38.115 38.460 -0.555 0.000 1.024 647 Y HN -0.217 nan 8.280 nan 0.000 0.532 648 V N -0.178 119.869 119.914 0.222 0.000 2.295 648 V HA -0.298 3.821 4.120 -0.003 0.000 0.246 648 V C 1.855 178.058 176.094 0.182 0.000 1.049 648 V CA 2.003 64.435 62.300 0.220 0.000 1.024 648 V CB -0.847 31.033 31.823 0.096 0.000 0.648 648 V HN 0.324 nan 8.190 nan 0.000 0.447 649 F N -0.742 119.162 119.950 -0.078 0.000 2.771 649 F HA 0.028 4.554 4.527 -0.003 0.000 0.299 649 F C 1.883 177.642 175.800 -0.068 0.000 1.177 649 F CA 0.740 58.685 58.000 -0.091 0.000 1.450 649 F CB -0.385 38.484 39.000 -0.219 0.000 1.114 649 F HN 0.070 nan 8.300 nan 0.000 0.587 650 L N -1.973 119.262 121.223 0.019 0.000 2.209 650 L HA -0.166 4.173 4.340 -0.003 0.000 0.207 650 L C 1.741 178.371 176.870 -0.400 0.000 1.094 650 L CA 1.106 55.816 54.840 -0.216 0.000 0.790 650 L CB -0.132 41.678 42.059 -0.415 0.000 0.932 650 L HN 0.107 nan 8.230 nan 0.000 0.447 651 Y N -2.024 118.152 120.300 -0.208 0.000 2.389 651 Y HA 0.005 4.554 4.550 -0.003 0.000 0.292 651 Y C 0.174 175.834 175.900 -0.400 0.000 1.117 651 Y CA 0.098 57.987 58.100 -0.350 0.000 1.195 651 Y CB 0.130 38.302 38.460 -0.481 0.000 1.076 651 Y HN -0.044 nan 8.280 nan 0.000 0.548 652 Y N 1.077 121.340 120.300 -0.063 0.000 2.385 652 Y HA 0.228 4.777 4.550 -0.003 0.000 0.341 652 Y C 0.965 176.750 175.900 -0.192 0.000 0.965 652 Y CA -0.853 57.161 58.100 -0.142 0.000 1.180 652 Y CB 0.936 39.267 38.460 -0.214 0.000 1.139 652 Y HN -0.068 nan 8.280 nan 0.000 0.502 653 K N 1.220 121.611 120.400 -0.016 0.000 2.296 653 K HA 0.045 4.364 4.320 -0.003 0.000 0.200 653 K C 0.176 176.755 176.600 -0.035 0.000 1.048 653 K CA 0.745 57.014 56.287 -0.031 0.000 0.966 653 K CB 0.212 32.696 32.500 -0.026 0.000 0.754 653 K HN 0.627 nan 8.250 nan 0.000 0.466 654 S N -1.130 114.549 115.700 -0.035 0.000 2.643 654 S HA 0.226 4.695 4.470 -0.003 0.000 0.270 654 S C -0.394 174.166 174.600 -0.067 0.000 1.166 654 S CA -0.974 57.200 58.200 -0.044 0.000 0.815 654 S CB 1.291 64.483 63.200 -0.013 0.000 1.139 654 S HN -0.158 nan 8.310 nan 0.000 0.472 655 D N 0.795 121.154 120.400 -0.068 0.000 2.183 655 D HA -0.028 4.611 4.640 -0.003 0.000 0.203 655 D C 0.982 177.256 176.300 -0.043 0.000 0.969 655 D CA 1.055 55.005 54.000 -0.083 0.000 0.842 655 D CB -0.267 40.499 40.800 -0.057 0.000 0.957 655 D HN 0.530 nan 8.370 nan 0.000 0.484 656 D N 0.298 120.688 120.400 -0.015 0.000 2.123 656 D HA -0.130 4.508 4.640 -0.003 0.000 0.196 656 D C 2.207 178.523 176.300 0.028 0.000 0.992 656 D CA 1.777 55.779 54.000 0.003 0.000 0.833 656 D CB -0.352 40.451 40.800 0.004 0.000 0.954 656 D HN 0.332 nan 8.370 nan 0.000 0.455 657 T N -0.489 114.095 114.554 0.051 0.000 2.833 657 T HA -0.149 4.200 4.350 -0.003 0.000 0.269 657 T C 2.185 177.012 174.700 0.212 0.000 1.054 657 T CA 0.605 62.769 62.100 0.106 0.000 1.135 657 T CB -0.548 68.376 68.868 0.093 0.000 0.869 657 T HN 0.063 nan 8.240 nan 0.000 0.466 658 L N 0.929 122.261 121.223 0.182 0.000 2.017 658 L HA 0.033 4.371 4.340 -0.003 0.000 0.208 658 L C 2.941 179.830 176.870 0.033 0.000 1.073 658 L CA 1.564 56.428 54.840 0.040 0.000 0.745 658 L CB -0.263 41.624 42.059 -0.287 0.000 0.894 658 L HN 0.131 nan 8.230 nan 0.000 0.432 659 R N -0.585 119.921 120.500 0.010 0.000 2.148 659 R HA -0.121 4.218 4.340 -0.003 0.000 0.223 659 R C 1.945 178.265 176.300 0.033 0.000 1.088 659 R CA 1.360 57.466 56.100 0.011 0.000 0.985 659 R CB -0.300 29.999 30.300 -0.001 0.000 0.880 659 R HN 0.477 nan 8.270 nan 0.000 0.451 660 E N 0.773 121.002 120.200 0.048 0.000 2.347 660 E HA -0.098 4.250 4.350 -0.003 0.000 0.196 660 E C 0.137 176.778 176.600 0.069 0.000 1.008 660 E CA 0.302 56.731 56.400 0.048 0.000 0.852 660 E CB 0.041 29.764 29.700 0.038 0.000 0.783 660 E HN 0.120 nan 8.360 nan 0.000 0.505 661 D N 1.204 121.674 120.400 0.116 0.000 2.367 661 D HA -0.019 4.620 4.640 -0.003 0.000 0.255 661 D C -1.543 174.832 176.300 0.126 0.000 1.300 661 D CA -1.962 52.136 54.000 0.163 0.000 0.959 661 D CB 0.924 41.911 40.800 0.312 0.000 1.064 661 D HN 0.004 nan 8.370 nan 0.000 0.509 662 P HA -0.040 nan 4.420 nan 0.000 0.231 662 P C 0.999 178.329 177.300 0.050 0.000 1.168 662 P CA 0.575 63.707 63.100 0.054 0.000 0.779 662 P CB 0.707 32.430 31.700 0.039 0.000 0.844 663 E N -0.284 119.978 120.200 0.103 0.000 2.028 663 E HA -0.105 4.244 4.350 -0.003 0.000 0.190 663 E C 2.013 178.630 176.600 0.029 0.000 0.984 663 E CA 0.557 57.005 56.400 0.080 0.000 0.800 663 E CB -0.543 29.243 29.700 0.143 0.000 0.758 663 E HN 0.057 nan 8.360 nan 0.000 0.448 664 L N 1.256 122.524 121.223 0.074 0.000 2.042 664 L HA -0.242 4.096 4.340 -0.003 0.000 0.210 664 L C 2.227 179.147 176.870 0.083 0.000 1.076 664 L CA 1.666 56.544 54.840 0.063 0.000 0.749 664 L CB -0.187 41.956 42.059 0.141 0.000 0.893 664 L HN 0.052 nan 8.230 nan 0.000 0.432 665 Q N -0.351 119.487 119.800 0.063 0.000 2.084 665 Q HA -0.079 4.260 4.340 -0.003 0.000 0.202 665 Q C 2.332 178.335 176.000 0.004 0.000 0.978 665 Q CA 1.805 57.638 55.803 0.050 0.000 0.844 665 Q CB -0.714 28.041 28.738 0.028 0.000 0.898 665 Q HN 0.668 nan 8.270 nan 0.000 0.426 666 A N -0.282 122.483 122.820 -0.092 0.000 1.968 666 A HA -0.143 4.176 4.320 -0.003 0.000 0.217 666 A C 2.467 179.840 177.584 -0.351 0.000 1.169 666 A CA 1.256 53.116 52.037 -0.295 0.000 0.638 666 A CB -1.002 17.715 19.000 -0.472 0.000 0.812 666 A HN 0.498 nan 8.150 nan 0.000 0.446 667 C N -1.604 117.635 119.300 -0.103 0.000 2.440 667 C HA -0.080 4.378 4.460 -0.003 0.000 0.278 667 C C 2.385 177.465 174.990 0.149 0.000 1.295 667 C CA 1.141 60.243 59.018 0.140 0.000 1.738 667 C CB -1.147 26.713 27.740 0.200 0.000 1.987 667 C HN 0.766 nan 8.230 nan 0.000 0.492 668 W N 0.941 122.205 121.300 -0.059 0.000 2.576 668 W HA 0.056 4.714 4.660 -0.003 0.000 0.270 668 W C 2.420 178.829 176.519 -0.183 0.000 1.255 668 W CA 0.908 58.197 57.345 -0.094 0.000 1.314 668 W CB -0.338 29.089 29.460 -0.055 0.000 1.101 668 W HN 0.372 nan 8.180 nan 0.000 0.595 669 K N 0.966 121.302 120.400 -0.107 0.000 2.026 669 K HA -0.234 4.084 4.320 -0.003 0.000 0.208 669 K C 1.940 178.358 176.600 -0.303 0.000 1.048 669 K CA 1.640 57.800 56.287 -0.212 0.000 0.929 669 K CB -0.400 32.024 32.500 -0.126 0.000 0.713 669 K HN 0.023 nan 8.250 nan 0.000 0.439 670 E N 0.588 120.659 120.200 -0.214 0.000 2.208 670 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 670 E C 1.986 178.384 176.600 -0.338 0.000 0.988 670 E CA 0.271 56.568 56.400 -0.173 0.000 0.828 670 E CB 0.109 29.879 29.700 0.117 0.000 0.763 670 E HN 0.269 nan 8.360 nan 0.000 0.478 671 L N 0.730 121.688 121.223 -0.443 0.000 1.988 671 L HA -0.140 4.198 4.340 -0.003 0.000 0.207 671 L C 2.279 178.665 176.870 -0.806 0.000 1.071 671 L CA 1.405 55.852 54.840 -0.654 0.000 0.744 671 L CB -0.768 40.697 42.059 -0.990 0.000 0.893 671 L HN 0.072 nan 8.230 nan 0.000 0.433 672 V N 0.556 119.851 119.914 -1.032 0.000 2.307 672 V HA -0.238 3.880 4.120 -0.003 0.000 0.245 672 V C 2.463 178.180 176.094 -0.628 0.000 1.045 672 V CA 1.928 63.534 62.300 -1.157 0.000 1.024 672 V CB -0.407 30.575 31.823 -1.402 0.000 0.651 672 V HN 0.489 nan 8.190 nan 0.000 0.449 673 E N -0.841 119.081 120.200 -0.464 0.000 2.371 673 E HA -0.029 4.319 4.350 -0.003 0.000 0.194 673 E C 1.760 178.193 176.600 -0.279 0.000 1.012 673 E CA 0.841 57.062 56.400 -0.298 0.000 0.860 673 E CB 0.414 29.975 29.700 -0.231 0.000 0.811 673 E HN 0.518 nan 8.360 nan 0.000 0.502 674 V N -0.611 119.069 119.914 -0.390 0.000 3.054 674 V HA 0.109 4.228 4.120 -0.003 0.000 0.227 674 V C 2.171 177.887 176.094 -0.629 0.000 1.252 674 V CA 0.945 62.947 62.300 -0.495 0.000 1.279 674 V CB -0.482 30.950 31.823 -0.651 0.000 1.118 674 V HN 0.273 nan 8.190 nan 0.000 0.504 675 G N -0.310 108.038 108.800 -0.755 0.000 2.421 675 G HA2 -0.185 3.774 3.960 -0.003 0.000 0.216 675 G HA3 -0.185 3.774 3.960 -0.003 0.000 0.216 675 G C 1.017 175.664 174.900 -0.422 0.000 1.171 675 G CA 0.806 45.548 45.100 -0.597 0.000 0.775 675 G HN 0.599 nan 8.290 nan 0.000 0.543 676 H N 0.503 119.411 119.070 -0.269 0.000 2.507 676 H HA 0.251 4.806 4.556 -0.003 0.000 0.281 676 H C 2.015 177.391 175.328 0.080 0.000 1.160 676 H CA 0.174 56.249 56.048 0.046 0.000 0.981 676 H CB 0.468 30.459 29.762 0.381 0.000 1.665 676 H HN 0.333 nan 8.280 nan 0.000 0.554 677 G N 0.293 109.084 108.800 -0.015 0.000 2.498 677 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.219 677 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.219 677 G C 1.125 176.070 174.900 0.075 0.000 1.119 677 G CA 0.304 45.384 45.100 -0.035 0.000 0.766 677 G HN 0.339 nan 8.290 nan 0.000 0.552 678 D N 0.277 120.783 120.400 0.177 0.000 2.317 678 D HA 0.015 4.653 4.640 -0.003 0.000 0.211 678 D C 1.643 178.089 176.300 0.243 0.000 0.966 678 D CA 0.721 54.852 54.000 0.219 0.000 0.876 678 D CB 0.113 41.102 40.800 0.315 0.000 0.927 678 D HN 0.307 nan 8.370 nan 0.000 0.519 679 K N 0.740 121.337 120.400 0.328 0.000 2.681 679 K HA 0.098 4.417 4.320 -0.003 0.000 0.211 679 K C 1.366 178.160 176.600 0.323 0.000 1.075 679 K CA -0.125 56.366 56.287 0.341 0.000 1.141 679 K CB 0.547 33.360 32.500 0.522 0.000 0.896 679 K HN 0.100 nan 8.250 nan 0.000 0.470 680 K N -0.555 119.929 120.400 0.140 0.000 2.288 680 K HA 0.004 4.323 4.320 -0.003 0.000 0.201 680 K C 0.793 177.389 176.600 -0.008 0.000 1.048 680 K CA 0.955 57.243 56.287 0.001 0.000 0.956 680 K CB 0.141 32.597 32.500 -0.073 0.000 0.746 680 K HN -0.048 nan 8.250 nan 0.000 0.461 681 N N 1.440 120.146 118.700 0.010 0.000 2.251 681 N HA 0.044 4.783 4.740 -0.003 0.000 0.217 681 N C -0.746 174.716 175.510 -0.080 0.000 1.124 681 N CA 0.127 53.163 53.050 -0.023 0.000 0.843 681 N CB 0.451 38.931 38.487 -0.012 0.000 1.024 681 N HN 0.242 nan 8.380 nan 0.000 0.501 682 E N 1.331 121.430 120.200 -0.168 0.000 2.316 682 E HA 0.098 4.447 4.350 -0.003 0.000 0.275 682 E C -1.320 174.904 176.600 -0.627 0.000 1.029 682 E CA -1.523 54.556 56.400 -0.535 0.000 0.871 682 E CB 1.294 30.367 29.700 -1.044 0.000 1.022 682 E HN 0.114 nan 8.360 nan 0.000 0.418 683 P HA -0.104 nan 4.420 nan 0.000 0.223 683 P C 1.192 178.428 177.300 -0.105 0.000 1.151 683 P CA 0.963 63.959 63.100 -0.173 0.000 0.787 683 P CB -0.065 31.613 31.700 -0.036 0.000 0.788 684 W N -1.933 119.369 121.300 0.004 0.000 2.800 684 W HA 0.082 4.741 4.660 -0.003 0.000 0.249 684 W C -0.050 176.521 176.519 0.087 0.000 1.294 684 W CA -0.992 56.340 57.345 -0.021 0.000 1.402 684 W CB -1.556 27.819 29.460 -0.141 0.000 1.126 684 W HN -0.182 nan 8.180 nan 0.000 0.652 685 W N 3.917 125.239 121.300 0.036 0.000 2.257 685 W HA 0.148 4.806 4.660 -0.003 0.000 0.337 685 W C -1.750 174.965 176.519 0.326 0.000 1.321 685 W CA -1.466 56.038 57.345 0.266 0.000 1.267 685 W CB -0.163 29.312 29.460 0.024 0.000 1.187 685 W HN -0.386 nan 8.180 nan 0.000 0.565 686 P HA 0.002 nan 4.420 nan 0.000 0.271 686 P C -0.170 177.348 177.300 0.364 0.000 1.220 686 P CA -0.038 63.319 63.100 0.429 0.000 0.768 686 P CB 0.550 32.456 31.700 0.343 0.000 0.848 687 K N 2.414 122.939 120.400 0.208 0.000 2.180 687 K HA 0.255 4.574 4.320 -0.003 0.000 0.251 687 K C 0.520 177.135 176.600 0.025 0.000 1.014 687 K CA -0.220 56.160 56.287 0.154 0.000 0.913 687 K CB 0.403 32.963 32.500 0.101 0.000 1.008 687 K HN 0.398 nan 8.250 nan 0.000 0.490 688 M N 3.116 122.722 119.600 0.011 0.000 3.462 688 M HA 0.059 4.537 4.480 -0.003 0.000 0.219 688 M C 0.366 176.619 176.300 -0.077 0.000 1.207 688 M CA 0.231 55.459 55.300 -0.120 0.000 1.284 688 M CB 0.187 32.691 32.600 -0.160 0.000 1.160 688 M HN 0.336 nan 8.290 nan 0.000 0.598 689 Q N -0.755 119.014 119.800 -0.051 0.000 2.378 689 Q HA 0.255 4.593 4.340 -0.003 0.000 0.216 689 Q C 0.207 176.171 176.000 -0.059 0.000 0.892 689 Q CA 0.602 56.384 55.803 -0.035 0.000 0.931 689 Q CB 1.075 29.811 28.738 -0.003 0.000 1.086 689 Q HN 0.300 nan 8.270 nan 0.000 0.528 690 T N -0.368 114.136 114.554 -0.082 0.000 2.912 690 T HA 0.365 4.713 4.350 -0.003 0.000 0.299 690 T C 0.680 175.292 174.700 -0.148 0.000 1.052 690 T CA -0.548 61.503 62.100 -0.082 0.000 0.996 690 T CB 1.666 70.523 68.868 -0.018 0.000 1.070 690 T HN -0.066 nan 8.240 nan 0.000 0.465 691 R N 1.170 121.547 120.500 -0.204 0.000 2.120 691 R HA -0.083 4.255 4.340 -0.003 0.000 0.234 691 R C 1.583 177.825 176.300 -0.095 0.000 1.123 691 R CA 1.387 57.285 56.100 -0.335 0.000 0.975 691 R CB 0.089 29.973 30.300 -0.694 0.000 0.866 691 R HN 0.595 nan 8.270 nan 0.000 0.446 692 E N 0.561 120.807 120.200 0.077 0.000 2.106 692 E HA -0.166 4.182 4.350 -0.003 0.000 0.192 692 E C 1.577 178.222 176.600 0.074 0.000 0.984 692 E CA 1.085 57.591 56.400 0.176 0.000 0.806 692 E CB 0.053 29.865 29.700 0.188 0.000 0.750 692 E HN 0.354 nan 8.360 nan 0.000 0.458 693 E N -0.159 120.046 120.200 0.008 0.000 2.204 693 E HA -0.153 4.195 4.350 -0.003 0.000 0.194 693 E C 1.779 178.315 176.600 -0.105 0.000 0.989 693 E CA 0.525 56.913 56.400 -0.020 0.000 0.824 693 E CB 0.014 29.693 29.700 -0.035 0.000 0.756 693 E HN 0.137 nan 8.360 nan 0.000 0.477 694 L N -0.153 120.971 121.223 -0.166 0.000 2.270 694 L HA -0.039 4.300 4.340 -0.003 0.000 0.210 694 L C 1.937 178.735 176.870 -0.120 0.000 1.104 694 L CA 0.949 55.650 54.840 -0.232 0.000 0.804 694 L CB 0.159 42.027 42.059 -0.318 0.000 0.937 694 L HN -0.091 nan 8.230 nan 0.000 0.450 695 V N -0.145 119.741 119.914 -0.046 0.000 2.379 695 V HA -0.194 3.925 4.120 -0.003 0.000 0.245 695 V C 2.583 178.668 176.094 -0.015 0.000 1.044 695 V CA 1.675 63.973 62.300 -0.004 0.000 1.036 695 V CB -0.349 31.545 31.823 0.118 0.000 0.664 695 V HN 0.543 nan 8.190 nan 0.000 0.453 696 E N 0.842 121.058 120.200 0.027 0.000 2.110 696 E HA -0.156 4.192 4.350 -0.003 0.000 0.193 696 E C 1.983 178.635 176.600 0.087 0.000 0.988 696 E CA 1.641 58.077 56.400 0.060 0.000 0.804 696 E CB -0.292 29.462 29.700 0.090 0.000 0.745 696 E HN 0.531 nan 8.360 nan 0.000 0.458 697 A N -0.747 122.141 122.820 0.112 0.000 2.030 697 A HA -0.000 4.318 4.320 -0.003 0.000 0.215 697 A C 2.326 180.046 177.584 0.227 0.000 1.164 697 A CA 0.745 52.974 52.037 0.319 0.000 0.697 697 A CB -0.544 18.618 19.000 0.270 0.000 0.827 697 A HN 0.463 nan 8.150 nan 0.000 0.457 698 C N -0.989 118.340 119.300 0.048 0.000 2.450 698 C HA 0.185 4.643 4.460 -0.003 0.000 0.279 698 C C 3.178 178.127 174.990 -0.068 0.000 1.335 698 C CA 0.688 59.698 59.018 -0.013 0.000 1.749 698 C CB -0.953 26.739 27.740 -0.081 0.000 1.963 698 C HN 0.690 nan 8.230 nan 0.000 0.501 699 A N 0.352 123.116 122.820 -0.093 0.000 1.968 699 A HA -0.012 4.307 4.320 -0.003 0.000 0.217 699 A C 1.927 179.532 177.584 0.035 0.000 1.169 699 A CA 1.228 53.149 52.037 -0.193 0.000 0.638 699 A CB -0.464 18.257 19.000 -0.464 0.000 0.812 699 A HN 0.608 nan 8.150 nan 0.000 0.446 700 I N -0.479 120.182 120.570 0.151 0.000 2.406 700 I HA -0.175 3.994 4.170 -0.003 0.000 0.249 700 I C 2.097 178.361 176.117 0.244 0.000 1.122 700 I CA 0.913 62.355 61.300 0.237 0.000 1.431 700 I CB -0.328 37.579 38.000 -0.154 0.000 1.087 700 I HN 0.252 nan 8.210 nan 0.000 0.424 701 I N 0.864 121.523 120.570 0.148 0.000 2.264 701 I HA -0.305 3.863 4.170 -0.003 0.000 0.248 701 I C 2.384 178.516 176.117 0.025 0.000 1.111 701 I CA 1.742 63.049 61.300 0.013 0.000 1.382 701 I CB -0.215 37.740 38.000 -0.074 0.000 1.060 701 I HN 0.181 nan 8.210 nan 0.000 0.418 702 I N -0.766 119.782 120.570 -0.036 0.000 2.585 702 I HA -0.214 3.954 4.170 -0.003 0.000 0.254 702 I C 2.393 178.555 176.117 0.075 0.000 1.129 702 I CA 0.647 61.825 61.300 -0.204 0.000 1.455 702 I CB -0.382 37.340 38.000 -0.463 0.000 1.111 702 I HN 0.497 nan 8.210 nan 0.000 0.433 703 W N 2.324 123.669 121.300 0.075 0.000 2.335 703 W HA -0.260 4.398 4.660 -0.002 0.000 0.311 703 W C 2.153 178.797 176.519 0.208 0.000 1.213 703 W CA 2.190 59.663 57.345 0.214 0.000 1.274 703 W CB -0.436 29.277 29.460 0.422 0.000 1.148 703 W HN 0.075 nan 8.180 nan 0.000 0.498 704 T N 1.426 116.085 114.554 0.175 0.000 2.708 704 T HA -0.157 4.191 4.350 -0.003 0.000 0.266 704 T C 2.000 176.715 174.700 0.025 0.000 1.037 704 T CA 2.375 64.529 62.100 0.090 0.000 1.146 704 T CB -0.723 68.276 68.868 0.219 0.000 0.865 704 T HN 0.251 nan 8.240 nan 0.000 0.435 705 A N 1.091 123.944 122.820 0.055 0.000 2.067 705 A HA 0.069 4.387 4.320 -0.003 0.000 0.217 705 A C 2.388 180.014 177.584 0.070 0.000 1.156 705 A CA 1.516 53.581 52.037 0.048 0.000 0.683 705 A CB -0.292 18.777 19.000 0.116 0.000 0.808 705 A HN 0.581 nan 8.150 nan 0.000 0.455 706 S N -0.861 114.885 115.700 0.075 0.000 2.783 706 S HA 0.440 4.908 4.470 -0.003 0.000 0.205 706 S C 2.131 176.752 174.600 0.035 0.000 0.910 706 S CA 0.614 58.879 58.200 0.109 0.000 0.861 706 S CB -0.722 62.594 63.200 0.192 0.000 0.830 706 S HN 0.658 nan 8.310 nan 0.000 0.630 707 A N 1.165 123.878 122.820 -0.178 0.000 1.930 707 A HA 0.323 4.642 4.320 -0.003 0.000 0.215 707 A C 2.201 179.503 177.584 -0.469 0.000 1.176 707 A CA 1.118 52.942 52.037 -0.355 0.000 0.632 707 A CB -0.795 17.835 19.000 -0.617 0.000 0.819 707 A HN 0.447 nan 8.150 nan 0.000 0.445 708 L N -0.974 119.820 121.223 -0.714 0.000 2.023 708 L HA -0.119 4.220 4.340 -0.003 0.000 0.205 708 L C 2.423 179.274 176.870 -0.032 0.000 1.073 708 L CA 2.465 57.074 54.840 -0.385 0.000 0.745 708 L CB -0.737 41.088 42.059 -0.390 0.000 0.900 708 L HN 0.613 nan 8.230 nan 0.000 0.435 709 H N -0.292 118.737 119.070 -0.069 0.000 2.353 709 H HA -0.192 4.363 4.556 -0.003 0.000 0.298 709 H C 1.850 177.236 175.328 0.095 0.000 1.103 709 H CA 1.723 57.792 56.048 0.035 0.000 1.293 709 H CB 0.244 30.010 29.762 0.007 0.000 1.372 709 H HN 0.518 nan 8.280 nan 0.000 0.501 710 A N 0.855 123.775 122.820 0.166 0.000 1.930 710 A HA 0.009 4.327 4.320 -0.003 0.000 0.217 710 A C 2.682 180.364 177.584 0.164 0.000 1.175 710 A CA 1.451 53.668 52.037 0.300 0.000 0.627 710 A CB -0.858 18.345 19.000 0.339 0.000 0.815 710 A HN 0.561 nan 8.150 nan 0.000 0.443 711 A N -0.981 121.912 122.820 0.121 0.000 1.929 711 A HA 0.064 4.383 4.320 -0.003 0.000 0.216 711 A C 2.164 179.815 177.584 0.111 0.000 1.176 711 A CA 1.622 53.765 52.037 0.176 0.000 0.628 711 A CB -0.707 18.508 19.000 0.359 0.000 0.816 711 A HN 0.388 nan 8.150 nan 0.000 0.444 712 V N 0.150 120.107 119.914 0.073 0.000 2.951 712 V HA -0.113 4.005 4.120 -0.003 0.000 0.255 712 V C 2.064 178.194 176.094 0.060 0.000 1.088 712 V CA 2.139 64.505 62.300 0.110 0.000 1.109 712 V CB -0.486 31.416 31.823 0.131 0.000 0.724 712 V HN 0.791 nan 8.190 nan 0.000 0.471 713 N N -0.868 117.711 118.700 -0.202 0.000 2.508 713 N HA 0.049 4.788 4.740 -0.003 0.000 0.186 713 N C 1.218 176.476 175.510 -0.420 0.000 1.034 713 N CA 0.547 53.302 53.050 -0.492 0.000 0.885 713 N CB 0.010 37.853 38.487 -1.073 0.000 1.135 713 N HN 0.303 nan 8.380 nan 0.000 0.435 714 F N -0.102 119.826 119.950 -0.037 0.000 2.811 714 F HA 0.366 4.892 4.527 -0.003 0.000 0.301 714 F C 1.883 177.754 175.800 0.120 0.000 1.151 714 F CA 0.272 58.264 58.000 -0.013 0.000 1.412 714 F CB 0.207 39.161 39.000 -0.076 0.000 1.113 714 F HN 0.141 nan 8.300 nan 0.000 0.579 715 G N -1.308 107.656 108.800 0.274 0.000 3.277 715 G HA2 0.033 3.992 3.960 -0.003 0.000 0.243 715 G HA3 0.033 3.992 3.960 -0.003 0.000 0.243 715 G C 1.288 176.394 174.900 0.343 0.000 1.107 715 G CA -0.095 45.314 45.100 0.514 0.000 0.771 715 G HN 0.237 nan 8.290 nan 0.000 0.544 716 Q N -0.446 119.441 119.800 0.146 0.000 1.967 716 Q HA -0.158 4.181 4.340 -0.003 0.000 0.202 716 Q C 1.965 178.010 176.000 0.076 0.000 0.985 716 Q CA 1.505 57.347 55.803 0.065 0.000 0.839 716 Q CB -0.233 28.508 28.738 0.005 0.000 0.906 716 Q HN 0.561 nan 8.270 nan 0.000 0.423 717 Y N 1.074 121.372 120.300 -0.003 0.000 2.200 717 Y HA -0.125 4.424 4.550 -0.003 0.000 0.290 717 Y C -0.945 174.894 175.900 -0.102 0.000 1.137 717 Y CA 1.412 59.489 58.100 -0.039 0.000 1.163 717 Y CB -0.817 37.631 38.460 -0.019 0.000 0.988 717 Y HN 0.132 nan 8.280 nan 0.000 0.518 718 P HA -0.204 nan 4.420 nan 0.000 0.216 718 P C 0.689 177.678 177.300 -0.519 0.000 1.150 718 P CA 2.039 64.947 63.100 -0.320 0.000 0.843 718 P CB -0.176 31.227 31.700 -0.495 0.000 0.787 719 Y N -2.103 118.059 120.300 -0.230 0.000 2.479 719 Y HA 0.284 4.833 4.550 -0.003 0.000 0.283 719 Y C 2.537 178.270 175.900 -0.279 0.000 1.109 719 Y CA 1.097 59.061 58.100 -0.226 0.000 1.239 719 Y CB -0.719 37.661 38.460 -0.133 0.000 1.108 719 Y HN -0.095 nan 8.280 nan 0.000 0.548 720 G N -1.233 107.492 108.800 -0.125 0.000 2.921 720 G HA2 0.062 4.021 3.960 -0.003 0.000 0.213 720 G HA3 0.062 4.021 3.960 -0.003 0.000 0.213 720 G C 1.813 176.472 174.900 -0.402 0.000 1.143 720 G CA 0.505 45.475 45.100 -0.216 0.000 0.764 720 G HN 0.423 nan 8.290 nan 0.000 0.542 721 G N 0.105 108.484 108.800 -0.701 0.000 2.535 721 G HA2 -0.011 3.948 3.960 -0.003 0.000 0.218 721 G HA3 -0.011 3.948 3.960 -0.003 0.000 0.218 721 G C 0.614 175.092 174.900 -0.703 0.000 1.122 721 G CA 0.014 44.411 45.100 -1.173 0.000 0.769 721 G HN 0.366 nan 8.290 nan 0.000 0.549 722 L N 1.520 122.393 121.223 -0.583 0.000 2.264 722 L HA 0.350 4.688 4.340 -0.003 0.000 0.287 722 L C 1.020 177.586 176.870 -0.507 0.000 1.039 722 L CA -0.661 53.875 54.840 -0.507 0.000 0.829 722 L CB 1.259 42.981 42.059 -0.561 0.000 1.211 722 L HN -0.010 nan 8.230 nan 0.000 0.427 723 I N 4.250 124.547 120.570 -0.456 0.000 2.614 723 I HA -0.196 3.973 4.170 -0.003 0.000 0.258 723 I C 1.708 177.557 176.117 -0.446 0.000 1.189 723 I CA 1.119 62.184 61.300 -0.392 0.000 1.462 723 I CB 0.062 37.884 38.000 -0.297 0.000 1.092 723 I HN 0.582 nan 8.210 nan 0.000 0.442 724 L N 0.011 120.837 121.223 -0.661 0.000 2.056 724 L HA -0.155 4.183 4.340 -0.003 0.000 0.207 724 L C 2.245 178.411 176.870 -1.173 0.000 1.078 724 L CA 1.560 55.876 54.840 -0.874 0.000 0.749 724 L CB -1.903 39.311 42.059 -1.409 0.000 0.901 724 L HN 0.312 nan 8.230 nan 0.000 0.433 725 N N -0.085 117.927 118.700 -1.146 0.000 2.135 725 N HA -0.115 4.623 4.740 -0.003 0.000 0.186 725 N C 0.544 175.908 175.510 -0.242 0.000 1.027 725 N CA 1.072 53.759 53.050 -0.605 0.000 0.849 725 N CB 0.252 38.502 38.487 -0.395 0.000 1.002 725 N HN 0.016 nan 8.380 nan 0.000 0.425 726 R N 0.681 121.027 120.500 -0.256 0.000 2.724 726 R HA 0.358 4.696 4.340 -0.003 0.000 0.284 726 R C -2.547 173.653 176.300 -0.168 0.000 1.481 726 R CA -1.829 54.178 56.100 -0.154 0.000 1.652 726 R CB 0.824 31.052 30.300 -0.119 0.000 1.175 726 R HN 0.302 nan 8.270 nan 0.000 0.613 727 P HA -0.013 nan 4.420 nan 0.000 0.268 727 P C 0.867 178.076 177.300 -0.152 0.000 1.208 727 P CA 0.358 63.342 63.100 -0.194 0.000 0.777 727 P CB 0.721 32.285 31.700 -0.226 0.000 0.875 728 T N -1.564 112.868 114.554 -0.203 0.000 2.971 728 T HA 0.340 4.689 4.350 -0.003 0.000 0.252 728 T C 0.446 175.048 174.700 -0.163 0.000 1.022 728 T CA 0.046 62.013 62.100 -0.221 0.000 0.980 728 T CB -0.356 68.167 68.868 -0.576 0.000 1.044 728 T HN 0.378 nan 8.240 nan 0.000 0.501 729 L N -0.126 121.005 121.223 -0.154 0.000 2.472 729 L HA 0.872 5.210 4.340 -0.003 0.000 0.260 729 L C -0.829 175.987 176.870 -0.089 0.000 0.963 729 L CA -1.301 53.482 54.840 -0.094 0.000 0.829 729 L CB 1.887 43.883 42.059 -0.106 0.000 1.348 729 L HN 0.073 nan 8.230 nan 0.000 0.408 730 S N 1.254 116.941 115.700 -0.022 0.000 2.489 730 S HA 0.777 5.245 4.470 -0.003 0.000 0.291 730 S C 0.198 174.783 174.600 -0.025 0.000 1.151 730 S CA -0.589 57.613 58.200 0.002 0.000 1.082 730 S CB 1.396 64.722 63.200 0.210 0.000 1.019 730 S HN 0.946 nan 8.310 nan 0.000 0.492 731 R N 1.277 121.740 120.500 -0.062 0.000 2.600 731 R HA 0.471 4.810 4.340 -0.003 0.000 0.392 731 R C 0.130 176.334 176.300 -0.160 0.000 1.032 731 R CA -0.635 55.396 56.100 -0.115 0.000 1.139 731 R CB 0.355 30.601 30.300 -0.090 0.000 1.400 731 R HN 0.577 nan 8.270 nan 0.000 0.566 732 R N 0.755 121.181 120.500 -0.123 0.000 2.536 732 R HA 0.301 4.640 4.340 -0.003 0.000 0.269 732 R C -1.355 174.983 176.300 0.064 0.000 1.113 732 R CA -0.679 55.359 56.100 -0.103 0.000 0.948 732 R CB 1.125 31.432 30.300 0.012 0.000 1.237 732 R HN -0.102 nan 8.270 nan 0.000 0.441 733 F N 2.156 122.188 119.950 0.136 0.000 2.435 733 F HA 0.276 4.802 4.527 -0.002 0.000 0.316 733 F C 1.166 177.144 175.800 0.297 0.000 1.220 733 F CA -0.504 57.585 58.000 0.149 0.000 1.241 733 F CB 0.358 39.397 39.000 0.064 0.000 1.234 733 F HN 0.426 nan 8.300 nan 0.000 0.569 734 M N 3.211 123.137 119.600 0.543 0.000 2.248 734 M HA 0.201 4.680 4.480 -0.003 0.000 0.345 734 M C -2.349 174.155 176.300 0.340 0.000 1.243 734 M CA -1.333 54.199 55.300 0.387 0.000 1.090 734 M CB -0.121 32.590 32.600 0.185 0.000 1.683 734 M HN 0.141 nan 8.290 nan 0.000 0.450 735 P HA 0.030 nan 4.420 nan 0.000 0.263 735 P C -1.001 176.553 177.300 0.424 0.000 1.195 735 P CA 0.203 63.502 63.100 0.332 0.000 0.762 735 P CB 0.338 32.207 31.700 0.282 0.000 0.799 736 E N 2.752 123.142 120.200 0.316 0.000 2.277 736 E HA 0.064 4.412 4.350 -0.003 0.000 0.274 736 E C 1.063 177.649 176.600 -0.024 0.000 1.022 736 E CA -0.506 56.002 56.400 0.182 0.000 0.853 736 E CB 0.986 30.761 29.700 0.126 0.000 1.086 736 E HN 0.322 nan 8.360 nan 0.000 0.397 737 K N 1.496 121.697 120.400 -0.333 0.000 2.144 737 K HA -0.216 4.103 4.320 -0.003 0.000 0.209 737 K C 1.605 177.896 176.600 -0.515 0.000 1.047 737 K CA 1.725 57.512 56.287 -0.834 0.000 0.927 737 K CB -0.084 32.146 32.500 -0.449 0.000 0.716 737 K HN 0.594 nan 8.250 nan 0.000 0.454 738 G N 1.218 109.899 108.800 -0.198 0.000 2.492 738 G HA2 -0.119 3.840 3.960 -0.003 0.000 0.214 738 G HA3 -0.119 3.840 3.960 -0.003 0.000 0.214 738 G C 0.666 175.563 174.900 -0.005 0.000 1.147 738 G CA 0.358 45.406 45.100 -0.087 0.000 0.809 738 G HN 0.405 nan 8.290 nan 0.000 0.533 739 S N 0.268 115.990 115.700 0.036 0.000 2.572 739 S HA 0.383 4.851 4.470 -0.003 0.000 0.262 739 S C 1.682 176.364 174.600 0.138 0.000 1.375 739 S CA 0.414 58.672 58.200 0.097 0.000 0.996 739 S CB 1.300 64.577 63.200 0.129 0.000 0.892 739 S HN 0.608 nan 8.310 nan 0.000 0.562 740 A N 0.776 123.666 122.820 0.115 0.000 1.970 740 A HA 0.077 4.396 4.320 -0.003 0.000 0.216 740 A C 1.956 179.613 177.584 0.122 0.000 1.170 740 A CA 1.143 53.244 52.037 0.107 0.000 0.645 740 A CB -1.024 18.021 19.000 0.076 0.000 0.816 740 A HN 0.903 nan 8.150 nan 0.000 0.447 741 E N -1.070 119.211 120.200 0.136 0.000 2.118 741 E HA -0.234 4.115 4.350 -0.003 0.000 0.195 741 E C 1.649 178.345 176.600 0.159 0.000 0.992 741 E CA 1.597 58.079 56.400 0.137 0.000 0.804 741 E CB -0.529 29.262 29.700 0.152 0.000 0.741 741 E HN 0.786 nan 8.360 nan 0.000 0.458 742 Y N 1.188 121.536 120.300 0.079 0.000 2.263 742 Y HA -0.101 4.447 4.550 -0.002 0.000 0.292 742 Y C 2.195 178.132 175.900 0.061 0.000 1.130 742 Y CA 1.441 59.588 58.100 0.078 0.000 1.179 742 Y CB 0.270 38.778 38.460 0.081 0.000 0.998 742 Y HN 0.003 nan 8.280 nan 0.000 0.532 743 E N 0.139 120.468 120.200 0.215 0.000 2.150 743 E HA -0.260 4.089 4.350 -0.003 0.000 0.193 743 E C 2.049 178.675 176.600 0.044 0.000 0.985 743 E CA 1.247 57.718 56.400 0.119 0.000 0.814 743 E CB -0.028 29.739 29.700 0.112 0.000 0.752 743 E HN 0.715 nan 8.360 nan 0.000 0.466 744 E N 0.473 120.699 120.200 0.044 0.000 2.107 744 E HA -0.193 4.156 4.350 -0.003 0.000 0.191 744 E C 2.202 178.791 176.600 -0.018 0.000 0.982 744 E CA 0.490 56.901 56.400 0.018 0.000 0.809 744 E CB -0.095 29.625 29.700 0.034 0.000 0.756 744 E HN 0.125 nan 8.360 nan 0.000 0.459 745 L N 1.688 122.883 121.223 -0.048 0.000 2.042 745 L HA -0.165 4.173 4.340 -0.003 0.000 0.210 745 L C 2.341 179.131 176.870 -0.134 0.000 1.076 745 L CA 1.768 56.545 54.840 -0.106 0.000 0.749 745 L CB -0.545 41.397 42.059 -0.194 0.000 0.893 745 L HN 0.094 nan 8.230 nan 0.000 0.432 746 R N -0.520 119.889 120.500 -0.153 0.000 2.082 746 R HA -0.195 4.143 4.340 -0.003 0.000 0.228 746 R C 2.368 178.635 176.300 -0.056 0.000 1.140 746 R CA 1.924 57.964 56.100 -0.099 0.000 0.920 746 R CB -0.514 29.760 30.300 -0.043 0.000 0.828 746 R HN 0.269 nan 8.270 nan 0.000 0.430 747 K N -0.149 120.233 120.400 -0.031 0.000 2.063 747 K HA -0.123 4.196 4.320 -0.003 0.000 0.208 747 K C 0.460 177.039 176.600 -0.034 0.000 1.048 747 K CA 1.177 57.452 56.287 -0.020 0.000 0.928 747 K CB 0.026 32.525 32.500 -0.002 0.000 0.713 747 K HN 0.008 nan 8.250 nan 0.000 0.442 748 N N -1.227 117.449 118.700 -0.040 0.000 2.732 748 N HA 0.134 4.872 4.740 -0.003 0.000 0.247 748 N C -2.707 172.765 175.510 -0.064 0.000 1.305 748 N CA -1.542 51.475 53.050 -0.055 0.000 0.762 748 N CB 1.451 39.919 38.487 -0.031 0.000 1.361 748 N HN -0.217 nan 8.380 nan 0.000 0.545 749 P HA 0.047 nan 4.420 nan 0.000 0.231 749 P C 0.903 178.137 177.300 -0.110 0.000 1.168 749 P CA 0.829 63.880 63.100 -0.083 0.000 0.779 749 P CB 0.701 32.340 31.700 -0.100 0.000 0.844 750 Q N -0.126 119.509 119.800 -0.274 0.000 2.083 750 Q HA -0.134 4.204 4.340 -0.003 0.000 0.198 750 Q C 2.141 178.120 176.000 -0.035 0.000 0.969 750 Q CA 1.195 56.696 55.803 -0.504 0.000 0.838 750 Q CB -0.332 27.907 28.738 -0.832 0.000 0.900 750 Q HN -0.034 nan 8.270 nan 0.000 0.436 751 K N 1.124 121.519 120.400 -0.008 0.000 2.063 751 K HA -0.117 4.201 4.320 -0.003 0.000 0.208 751 K C 1.760 178.419 176.600 0.098 0.000 1.048 751 K CA 1.562 57.893 56.287 0.072 0.000 0.928 751 K CB -0.562 31.963 32.500 0.042 0.000 0.713 751 K HN 0.211 nan 8.250 nan 0.000 0.442 752 A N -0.715 122.152 122.820 0.078 0.000 1.930 752 A HA -0.162 4.157 4.320 -0.003 0.000 0.217 752 A C 2.210 179.874 177.584 0.133 0.000 1.175 752 A CA 1.497 53.588 52.037 0.089 0.000 0.627 752 A CB -0.922 18.116 19.000 0.063 0.000 0.815 752 A HN 0.454 nan 8.150 nan 0.000 0.443 753 Y N 0.585 120.930 120.300 0.075 0.000 2.128 753 Y HA -0.196 4.353 4.550 -0.003 0.000 0.284 753 Y C 1.999 177.981 175.900 0.137 0.000 1.154 753 Y CA 2.071 60.256 58.100 0.142 0.000 1.149 753 Y CB -0.319 38.361 38.460 0.368 0.000 0.976 753 Y HN 0.232 nan 8.280 nan 0.000 0.505 754 L N 0.067 121.465 121.223 0.292 0.000 2.141 754 L HA -0.205 4.133 4.340 -0.003 0.000 0.209 754 L C 2.192 179.104 176.870 0.070 0.000 1.094 754 L CA 1.408 56.362 54.840 0.189 0.000 0.763 754 L CB -0.501 41.739 42.059 0.303 0.000 0.908 754 L HN 0.141 nan 8.230 nan 0.000 0.437 755 K N -0.834 119.600 120.400 0.057 0.000 2.366 755 K HA 0.023 4.342 4.320 -0.003 0.000 0.198 755 K C 1.830 178.415 176.600 -0.025 0.000 1.044 755 K CA 1.086 57.387 56.287 0.024 0.000 0.973 755 K CB -0.323 32.198 32.500 0.036 0.000 0.767 755 K HN 0.249 nan 8.250 nan 0.000 0.475 756 T N 2.200 116.711 114.554 -0.072 0.000 2.942 756 T HA 0.033 4.382 4.350 -0.003 0.000 0.265 756 T C 1.485 176.067 174.700 -0.198 0.000 1.062 756 T CA 0.577 62.599 62.100 -0.130 0.000 1.139 756 T CB -0.203 68.556 68.868 -0.183 0.000 0.883 756 T HN 0.306 nan 8.240 nan 0.000 0.468 757 I N -0.468 119.950 120.570 -0.253 0.000 3.842 757 I HA 0.414 4.582 4.170 -0.003 0.000 0.273 757 I C 0.038 176.066 176.117 -0.147 0.000 1.348 757 I CA -1.187 59.959 61.300 -0.257 0.000 0.948 757 I CB -0.086 37.682 38.000 -0.386 0.000 1.534 757 I HN -0.249 nan 8.210 nan 0.000 0.656 758 T N 2.585 117.048 114.554 -0.153 0.000 2.905 758 T HA 0.124 4.473 4.350 -0.003 0.000 0.299 758 T C -2.236 172.426 174.700 -0.062 0.000 1.024 758 T CA -0.253 61.769 62.100 -0.130 0.000 1.151 758 T CB -0.495 68.267 68.868 -0.177 0.000 0.987 758 T HN 0.449 nan 8.240 nan 0.000 0.535 759 P HA 0.149 nan 4.420 nan 0.000 0.272 759 P C 0.937 178.175 177.300 -0.103 0.000 1.240 759 P CA -0.668 62.394 63.100 -0.063 0.000 0.791 759 P CB 0.660 32.315 31.700 -0.075 0.000 0.978 760 K N 1.346 121.605 120.400 -0.234 0.000 2.063 760 K HA -0.210 4.109 4.320 -0.003 0.000 0.208 760 K C 1.743 178.188 176.600 -0.258 0.000 1.048 760 K CA 1.567 57.554 56.287 -0.501 0.000 0.928 760 K CB -0.564 31.355 32.500 -0.968 0.000 0.713 760 K HN 0.342 nan 8.250 nan 0.000 0.442 761 F N 2.091 121.721 119.950 -0.533 0.000 2.051 761 F HA -0.188 4.337 4.527 -0.003 0.000 0.296 761 F C 2.092 177.658 175.800 -0.390 0.000 1.122 761 F CA 1.888 59.396 58.000 -0.820 0.000 1.201 761 F CB -0.506 37.752 39.000 -1.238 0.000 0.978 761 F HN 0.100 nan 8.300 nan 0.000 0.472 762 Q N -0.270 119.207 119.800 -0.538 0.000 2.226 762 Q HA -0.128 4.210 4.340 -0.003 0.000 0.204 762 Q C 2.108 177.860 176.000 -0.413 0.000 0.975 762 Q CA 2.055 57.532 55.803 -0.544 0.000 0.866 762 Q CB -0.705 27.855 28.738 -0.297 0.000 0.915 762 Q HN 0.383 nan 8.270 nan 0.000 0.440 763 T N 0.656 115.039 114.554 -0.285 0.000 2.788 763 T HA -0.082 4.266 4.350 -0.003 0.000 0.268 763 T C 1.607 176.185 174.700 -0.203 0.000 1.044 763 T CA 0.900 62.883 62.100 -0.194 0.000 1.139 763 T CB -0.152 68.713 68.868 -0.006 0.000 0.867 763 T HN 0.212 nan 8.240 nan 0.000 0.454 764 L N 0.497 121.606 121.223 -0.190 0.000 2.083 764 L HA -0.058 4.281 4.340 -0.003 0.000 0.209 764 L C 2.418 179.266 176.870 -0.037 0.000 1.083 764 L CA 0.815 55.625 54.840 -0.049 0.000 0.752 764 L CB -0.648 41.460 42.059 0.083 0.000 0.899 764 L HN 0.241 nan 8.230 nan 0.000 0.433 765 I N 0.408 120.824 120.570 -0.258 0.000 2.252 765 I HA -0.264 3.905 4.170 -0.003 0.000 0.245 765 I C 2.291 178.337 176.117 -0.119 0.000 1.102 765 I CA 1.716 62.893 61.300 -0.204 0.000 1.385 765 I CB -1.098 36.670 38.000 -0.387 0.000 1.064 765 I HN 0.354 nan 8.210 nan 0.000 0.414 766 D N 1.086 121.372 120.400 -0.189 0.000 2.097 766 D HA -0.195 4.444 4.640 -0.003 0.000 0.197 766 D C 2.099 178.366 176.300 -0.055 0.000 0.984 766 D CA 1.179 55.082 54.000 -0.161 0.000 0.826 766 D CB 0.045 40.681 40.800 -0.272 0.000 0.973 766 D HN 0.059 nan 8.370 nan 0.000 0.460 767 L N 0.410 121.585 121.223 -0.081 0.000 2.083 767 L HA -0.073 4.265 4.340 -0.003 0.000 0.209 767 L C 2.600 179.615 176.870 0.241 0.000 1.083 767 L CA 1.343 56.184 54.840 0.002 0.000 0.752 767 L CB -0.802 41.018 42.059 -0.398 0.000 0.899 767 L HN 0.039 nan 8.230 nan 0.000 0.433 768 S N -1.349 114.522 115.700 0.285 0.000 2.368 768 S HA -0.132 4.336 4.470 -0.003 0.000 0.224 768 S C 2.080 176.752 174.600 0.120 0.000 1.029 768 S CA 1.144 59.524 58.200 0.299 0.000 0.988 768 S CB -0.297 63.123 63.200 0.368 0.000 0.838 768 S HN 0.190 nan 8.310 nan 0.000 0.462 769 V N 3.431 123.401 119.914 0.094 0.000 2.220 769 V HA -0.190 3.928 4.120 -0.003 0.000 0.246 769 V C 2.246 178.385 176.094 0.075 0.000 1.049 769 V CA 2.032 64.372 62.300 0.066 0.000 1.003 769 V CB -0.769 31.087 31.823 0.054 0.000 0.634 769 V HN 0.662 nan 8.190 nan 0.000 0.444 770 I N -0.934 119.701 120.570 0.108 0.000 2.756 770 I HA -0.189 3.979 4.170 -0.003 0.000 0.262 770 I C 2.268 178.473 176.117 0.146 0.000 1.225 770 I CA 2.131 63.505 61.300 0.122 0.000 1.472 770 I CB -0.595 37.490 38.000 0.141 0.000 1.094 770 I HN 0.506 nan 8.210 nan 0.000 0.454 771 E N 2.168 122.442 120.200 0.123 0.000 2.072 771 E HA -0.191 4.158 4.350 -0.003 0.000 0.191 771 E C 2.216 178.758 176.600 -0.098 0.000 0.985 771 E CA 1.456 57.782 56.400 -0.124 0.000 0.801 771 E CB -0.151 29.361 29.700 -0.314 0.000 0.750 771 E HN 0.669 nan 8.360 nan 0.000 0.452 772 I N 0.481 121.021 120.570 -0.051 0.000 2.252 772 I HA -0.220 3.949 4.170 -0.003 0.000 0.245 772 I C 2.081 178.214 176.117 0.027 0.000 1.102 772 I CA 0.435 61.721 61.300 -0.023 0.000 1.385 772 I CB -0.048 37.946 38.000 -0.011 0.000 1.064 772 I HN 0.199 nan 8.210 nan 0.000 0.414 773 L N -0.127 121.114 121.223 0.030 0.000 2.456 773 L HA -0.085 4.253 4.340 -0.003 0.000 0.224 773 L C 2.066 178.906 176.870 -0.050 0.000 1.148 773 L CA 1.522 56.370 54.840 0.013 0.000 0.825 773 L CB -0.477 41.573 42.059 -0.014 0.000 0.937 773 L HN 0.063 nan 8.230 nan 0.000 0.450 774 S N -1.768 113.947 115.700 0.025 0.000 2.539 774 S HA 0.228 4.696 4.470 -0.003 0.000 0.221 774 S C 0.747 175.461 174.600 0.189 0.000 0.987 774 S CA -0.356 57.911 58.200 0.111 0.000 0.929 774 S CB 0.274 63.554 63.200 0.133 0.000 0.832 774 S HN 0.183 nan 8.310 nan 0.000 0.492 775 R N 2.203 122.775 120.500 0.119 0.000 2.297 775 R HA 0.235 4.574 4.340 -0.003 0.000 0.308 775 R C -0.819 175.543 176.300 0.103 0.000 1.029 775 R CA -0.307 55.826 56.100 0.056 0.000 0.929 775 R CB 0.396 30.713 30.300 0.029 0.000 1.046 775 R HN 0.313 nan 8.270 nan 0.000 0.461 776 H N 1.435 120.574 119.070 0.114 0.000 2.800 776 H HA 0.128 4.683 4.556 -0.003 0.000 0.291 776 H C 0.218 175.565 175.328 0.033 0.000 1.076 776 H CA -0.410 55.669 56.048 0.052 0.000 1.452 776 H CB 0.958 30.730 29.762 0.017 0.000 1.461 776 H HN 0.609 nan 8.280 nan 0.000 0.488 777 A N 3.345 126.248 122.820 0.138 0.000 2.540 777 A HA 0.010 4.329 4.320 -0.003 0.000 0.239 777 A C 1.631 179.234 177.584 0.032 0.000 1.061 777 A CA 0.098 52.150 52.037 0.025 0.000 0.758 777 A CB 0.253 19.221 19.000 -0.053 0.000 0.991 777 A HN 0.838 nan 8.150 nan 0.000 0.502 778 S N 0.753 116.464 115.700 0.019 0.000 2.392 778 S HA -0.169 4.300 4.470 -0.003 0.000 0.232 778 S C 1.301 175.912 174.600 0.020 0.000 1.041 778 S CA 1.878 60.096 58.200 0.031 0.000 1.026 778 S CB -0.298 62.914 63.200 0.021 0.000 0.845 778 S HN 0.937 nan 8.310 nan 0.000 0.465 779 D N 0.423 120.824 120.400 0.003 0.000 2.395 779 D HA 0.134 4.772 4.640 -0.003 0.000 0.226 779 D C 0.171 176.426 176.300 -0.075 0.000 1.146 779 D CA -0.191 53.809 54.000 -0.001 0.000 0.830 779 D CB -0.276 40.553 40.800 0.050 0.000 0.958 779 D HN 0.186 nan 8.370 nan 0.000 0.501 780 E N 0.332 120.438 120.200 -0.156 0.000 2.398 780 E HA 0.188 4.537 4.350 -0.003 0.000 0.263 780 E C -0.752 175.557 176.600 -0.484 0.000 1.046 780 E CA -0.346 55.812 56.400 -0.404 0.000 0.908 780 E CB 1.104 30.414 29.700 -0.649 0.000 0.963 780 E HN -0.020 nan 8.360 nan 0.000 0.431 781 V N 5.523 125.131 119.914 -0.510 0.000 2.350 781 V HA 0.287 4.405 4.120 -0.003 0.000 0.285 781 V C -0.731 175.072 176.094 -0.484 0.000 1.014 781 V CA -0.807 61.279 62.300 -0.356 0.000 0.831 781 V CB -0.039 31.641 31.823 -0.238 0.000 1.000 781 V HN 0.566 nan 8.190 nan 0.000 0.433 782 Y N 2.661 122.861 120.300 -0.167 0.000 2.316 782 Y HA 0.477 5.026 4.550 -0.003 0.000 0.324 782 Y C 0.447 176.262 175.900 -0.142 0.000 1.267 782 Y CA -1.128 56.864 58.100 -0.179 0.000 1.311 782 Y CB 0.753 39.079 38.460 -0.223 0.000 1.267 782 Y HN 0.485 nan 8.280 nan 0.000 0.516 783 L N 2.889 124.137 121.223 0.041 0.000 2.848 783 L HA -0.049 4.289 4.340 -0.003 0.000 0.286 783 L C 1.237 178.026 176.870 -0.134 0.000 1.150 783 L CA 1.816 56.662 54.840 0.009 0.000 0.958 783 L CB -0.814 41.248 42.059 0.005 0.000 1.322 783 L HN 0.936 nan 8.230 nan 0.000 0.469 784 G N 2.688 111.459 108.800 -0.048 0.000 2.284 784 G HA2 -0.425 3.533 3.960 -0.003 0.000 0.261 784 G HA3 -0.425 3.533 3.960 -0.003 0.000 0.261 784 G C 0.958 175.504 174.900 -0.590 0.000 0.997 784 G CA 0.706 45.648 45.100 -0.264 0.000 0.621 784 G HN 0.686 nan 8.290 nan 0.000 0.534 785 E N 0.067 120.051 120.200 -0.360 0.000 2.442 785 E HA 0.238 4.586 4.350 -0.003 0.000 0.195 785 E C 1.161 177.639 176.600 -0.203 0.000 1.030 785 E CA 0.088 56.257 56.400 -0.385 0.000 0.869 785 E CB 0.154 29.708 29.700 -0.243 0.000 0.857 785 E HN 0.572 nan 8.360 nan 0.000 0.505 786 R N -0.044 120.482 120.500 0.044 0.000 2.686 786 R HA 0.441 4.780 4.340 -0.003 0.000 0.283 786 R C -1.361 175.035 176.300 0.160 0.000 0.978 786 R CA -0.625 55.555 56.100 0.135 0.000 0.897 786 R CB 1.890 32.206 30.300 0.026 0.000 1.192 786 R HN -0.033 nan 8.270 nan 0.000 0.457 787 D N -1.091 119.346 120.400 0.062 0.000 3.158 787 D HA 0.247 4.885 4.640 -0.003 0.000 0.314 787 D C 0.091 176.395 176.300 0.007 0.000 1.308 787 D CA -0.470 53.466 54.000 -0.107 0.000 1.001 787 D CB 1.210 41.802 40.800 -0.346 0.000 1.389 787 D HN 0.483 nan 8.370 nan 0.000 0.595 788 N N -0.276 118.454 118.700 0.050 0.000 2.429 788 N HA 0.203 4.942 4.740 -0.003 0.000 0.220 788 N C -1.475 174.119 175.510 0.141 0.000 1.024 788 N CA 0.323 53.436 53.050 0.105 0.000 1.105 788 N CB -1.294 37.269 38.487 0.127 0.000 1.376 788 N HN 0.265 nan 8.380 nan 0.000 0.565 789 P HA 0.272 nan 4.420 nan 0.000 0.184 789 P C -0.338 177.055 177.300 0.155 0.000 1.074 789 P CA 0.255 63.442 63.100 0.144 0.000 0.790 789 P CB -0.032 31.737 31.700 0.116 0.000 0.843 790 N N 0.540 119.297 118.700 0.095 0.000 2.546 790 N HA 0.069 4.807 4.740 -0.003 0.000 0.286 790 N C 1.152 176.677 175.510 0.025 0.000 1.259 790 N CA -0.513 52.525 53.050 -0.020 0.000 0.939 790 N CB -0.301 38.079 38.487 -0.179 0.000 1.243 790 N HN 0.389 nan 8.380 nan 0.000 0.511 791 W N -0.543 120.772 121.300 0.025 0.000 2.290 791 W HA -0.163 4.496 4.660 -0.002 0.000 0.318 791 W C -0.068 176.479 176.519 0.047 0.000 1.248 791 W CA 0.893 58.268 57.345 0.049 0.000 1.263 791 W CB -1.011 28.475 29.460 0.043 0.000 1.147 791 W HN 0.080 nan 8.180 nan 0.000 0.494 792 T N 0.155 114.313 114.554 -0.659 0.000 2.893 792 T HA 0.357 4.706 4.350 -0.003 0.000 0.293 792 T C 0.782 175.222 174.700 -0.433 0.000 1.027 792 T CA 0.050 61.826 62.100 -0.541 0.000 0.988 792 T CB 1.688 70.142 68.868 -0.689 0.000 1.043 792 T HN 0.085 nan 8.240 nan 0.000 0.461 793 S N 2.153 117.692 115.700 -0.268 0.000 2.593 793 S HA 0.109 4.578 4.470 -0.003 0.000 0.217 793 S C 0.519 175.012 174.600 -0.177 0.000 0.966 793 S CA -0.331 57.754 58.200 -0.191 0.000 0.914 793 S CB -0.074 63.056 63.200 -0.117 0.000 0.776 793 S HN 0.741 nan 8.310 nan 0.000 0.523 794 D N 3.473 123.747 120.400 -0.211 0.000 2.342 794 D HA 0.072 4.711 4.640 -0.003 0.000 0.260 794 D C 1.373 177.579 176.300 -0.156 0.000 1.278 794 D CA 0.368 54.270 54.000 -0.164 0.000 0.910 794 D CB 1.268 41.990 40.800 -0.129 0.000 1.079 794 D HN 0.322 nan 8.370 nan 0.000 0.496 795 T N 1.704 116.193 114.554 -0.107 0.000 3.035 795 T HA -0.073 4.275 4.350 -0.003 0.000 0.268 795 T C 1.637 176.327 174.700 -0.016 0.000 1.109 795 T CA 0.555 62.617 62.100 -0.063 0.000 1.119 795 T CB 0.045 68.887 68.868 -0.043 0.000 0.900 795 T HN 0.365 nan 8.240 nan 0.000 0.503 796 R N 1.350 121.825 120.500 -0.041 0.000 2.075 796 R HA 0.257 4.595 4.340 -0.003 0.000 0.232 796 R C 2.985 179.337 176.300 0.088 0.000 1.126 796 R CA 1.232 57.324 56.100 -0.013 0.000 0.963 796 R CB -0.702 29.534 30.300 -0.107 0.000 0.858 796 R HN 0.479 nan 8.270 nan 0.000 0.435 797 A N 1.313 124.192 122.820 0.099 0.000 1.898 797 A HA -0.111 4.208 4.320 -0.003 0.000 0.216 797 A C 2.059 179.953 177.584 0.516 0.000 1.181 797 A CA 0.998 53.256 52.037 0.369 0.000 0.620 797 A CB -0.373 18.844 19.000 0.363 0.000 0.819 797 A HN 0.106 nan 8.150 nan 0.000 0.442 798 L N -0.052 121.315 121.223 0.239 0.000 2.042 798 L HA -0.159 4.179 4.340 -0.003 0.000 0.210 798 L C 2.343 179.418 176.870 0.342 0.000 1.076 798 L CA 2.147 57.164 54.840 0.295 0.000 0.749 798 L CB -0.884 41.209 42.059 0.057 0.000 0.893 798 L HN 0.533 nan 8.230 nan 0.000 0.432 799 E N -1.207 119.133 120.200 0.233 0.000 2.051 799 E HA -0.219 4.130 4.350 -0.003 0.000 0.192 799 E C 2.222 178.973 176.600 0.253 0.000 0.991 799 E CA 1.072 57.584 56.400 0.187 0.000 0.799 799 E CB -0.110 29.667 29.700 0.128 0.000 0.748 799 E HN 0.509 nan 8.360 nan 0.000 0.449 800 A N 0.807 123.847 122.820 0.366 0.000 1.892 800 A HA -0.230 4.088 4.320 -0.003 0.000 0.218 800 A C 1.992 179.891 177.584 0.525 0.000 1.188 800 A CA 1.419 53.762 52.037 0.510 0.000 0.631 800 A CB -0.867 18.543 19.000 0.685 0.000 0.822 800 A HN 0.420 nan 8.150 nan 0.000 0.447 801 F N 0.645 120.776 119.950 0.302 0.000 2.216 801 F HA -0.115 4.410 4.527 -0.003 0.000 0.300 801 F C 2.053 177.805 175.800 -0.080 0.000 1.085 801 F CA 1.993 59.872 58.000 -0.202 0.000 1.326 801 F CB -0.277 38.776 39.000 0.088 0.000 1.027 801 F HN 0.208 nan 8.300 nan 0.000 0.497 802 K N 0.359 120.753 120.400 -0.010 0.000 2.097 802 K HA -0.101 4.218 4.320 -0.003 0.000 0.205 802 K C 2.224 178.756 176.600 -0.113 0.000 1.050 802 K CA 1.300 57.510 56.287 -0.129 0.000 0.938 802 K CB -0.178 32.321 32.500 -0.002 0.000 0.718 802 K HN 0.161 nan 8.250 nan 0.000 0.442 803 R N -0.963 119.545 120.500 0.014 0.000 2.148 803 R HA -0.086 4.252 4.340 -0.003 0.000 0.227 803 R C 2.026 178.366 176.300 0.065 0.000 1.103 803 R CA 1.094 57.225 56.100 0.052 0.000 0.983 803 R CB -0.339 30.038 30.300 0.128 0.000 0.874 803 R HN 0.193 nan 8.270 nan 0.000 0.451 804 F N 0.956 120.782 119.950 -0.208 0.000 2.146 804 F HA -0.011 4.515 4.527 -0.003 0.000 0.298 804 F C 2.125 177.725 175.800 -0.333 0.000 1.096 804 F CA 1.399 59.220 58.000 -0.299 0.000 1.275 804 F CB -0.837 37.762 39.000 -0.668 0.000 1.008 804 F HN -0.040 nan 8.300 nan 0.000 0.480 805 G N -0.052 108.446 108.800 -0.504 0.000 2.404 805 G HA2 -0.301 3.658 3.960 -0.003 0.000 0.215 805 G HA3 -0.301 3.658 3.960 -0.003 0.000 0.215 805 G C 1.529 176.228 174.900 -0.336 0.000 1.174 805 G CA 0.898 45.669 45.100 -0.548 0.000 0.780 805 G HN 0.474 nan 8.290 nan 0.000 0.537 806 N N 0.378 118.946 118.700 -0.220 0.000 2.104 806 N HA -0.148 4.591 4.740 -0.003 0.000 0.190 806 N C 2.059 177.502 175.510 -0.112 0.000 1.024 806 N CA 1.406 54.374 53.050 -0.136 0.000 0.853 806 N CB -0.111 38.328 38.487 -0.079 0.000 1.008 806 N HN 0.267 nan 8.380 nan 0.000 0.424 807 K N 0.837 121.181 120.400 -0.094 0.000 2.155 807 K HA -0.001 4.317 4.320 -0.003 0.000 0.203 807 K C 1.645 178.189 176.600 -0.093 0.000 1.052 807 K CA 0.651 56.912 56.287 -0.043 0.000 0.948 807 K CB -0.104 32.424 32.500 0.046 0.000 0.728 807 K HN -0.026 nan 8.250 nan 0.000 0.448 808 L N 0.836 121.927 121.223 -0.220 0.000 2.056 808 L HA 0.072 4.411 4.340 -0.003 0.000 0.207 808 L C 2.308 179.070 176.870 -0.179 0.000 1.078 808 L CA 1.976 56.663 54.840 -0.255 0.000 0.749 808 L CB -1.382 40.392 42.059 -0.476 0.000 0.901 808 L HN 0.319 nan 8.230 nan 0.000 0.433 809 A N -1.355 121.355 122.820 -0.183 0.000 1.883 809 A HA -0.269 4.050 4.320 -0.003 0.000 0.217 809 A C 2.216 179.746 177.584 -0.090 0.000 1.186 809 A CA 1.699 53.654 52.037 -0.136 0.000 0.624 809 A CB -0.496 18.424 19.000 -0.133 0.000 0.822 809 A HN 0.525 nan 8.150 nan 0.000 0.444 810 Q N -0.800 118.956 119.800 -0.073 0.000 2.084 810 Q HA -0.130 4.209 4.340 -0.003 0.000 0.202 810 Q C 2.161 178.145 176.000 -0.028 0.000 0.978 810 Q CA 1.501 57.278 55.803 -0.042 0.000 0.844 810 Q CB -0.275 28.446 28.738 -0.028 0.000 0.898 810 Q HN 0.771 nan 8.270 nan 0.000 0.426 811 I N 0.641 121.194 120.570 -0.028 0.000 2.226 811 I HA -0.292 3.876 4.170 -0.003 0.000 0.245 811 I C 2.446 178.552 176.117 -0.018 0.000 1.100 811 I CA 1.180 62.475 61.300 -0.007 0.000 1.374 811 I CB -0.248 37.754 38.000 0.002 0.000 1.057 811 I HN 0.296 nan 8.210 nan 0.000 0.413 812 E N 1.274 121.445 120.200 -0.049 0.000 2.097 812 E HA -0.263 4.085 4.350 -0.003 0.000 0.196 812 E C 1.837 178.415 176.600 -0.036 0.000 1.000 812 E CA 1.792 58.160 56.400 -0.054 0.000 0.804 812 E CB -0.071 29.576 29.700 -0.087 0.000 0.740 812 E HN 0.567 nan 8.360 nan 0.000 0.454 813 N N 0.050 118.729 118.700 -0.034 0.000 2.166 813 N HA -0.175 4.563 4.740 -0.003 0.000 0.186 813 N C 1.872 177.378 175.510 -0.007 0.000 1.019 813 N CA 0.834 53.870 53.050 -0.023 0.000 0.856 813 N CB -0.104 38.369 38.487 -0.024 0.000 0.993 813 N HN 0.071 nan 8.380 nan 0.000 0.426 814 K N 0.761 121.160 120.400 -0.001 0.000 2.217 814 K HA -0.049 4.270 4.320 -0.003 0.000 0.202 814 K C 1.600 178.215 176.600 0.025 0.000 1.051 814 K CA 0.569 56.864 56.287 0.013 0.000 0.952 814 K CB 0.182 32.693 32.500 0.018 0.000 0.736 814 K HN 0.010 nan 8.250 nan 0.000 0.453 815 L N 0.563 121.800 121.223 0.024 0.000 2.162 815 L HA 0.029 4.368 4.340 -0.003 0.000 0.205 815 L C 2.172 179.066 176.870 0.040 0.000 1.086 815 L CA 1.312 56.178 54.840 0.042 0.000 0.778 815 L CB -0.445 41.637 42.059 0.038 0.000 0.928 815 L HN 0.045 nan 8.230 nan 0.000 0.446 816 S N -0.760 114.951 115.700 0.018 0.000 2.355 816 S HA -0.204 4.265 4.470 -0.003 0.000 0.222 816 S C 1.867 176.482 174.600 0.024 0.000 1.031 816 S CA 1.136 59.346 58.200 0.016 0.000 0.993 816 S CB -0.094 63.105 63.200 -0.002 0.000 0.859 816 S HN 0.413 nan 8.310 nan 0.000 0.453 817 E N 0.820 121.031 120.200 0.019 0.000 2.108 817 E HA -0.238 4.111 4.350 -0.003 0.000 0.203 817 E C 2.272 178.890 176.600 0.030 0.000 1.022 817 E CA 1.320 57.732 56.400 0.020 0.000 0.823 817 E CB -0.037 29.672 29.700 0.015 0.000 0.744 817 E HN 0.350 nan 8.360 nan 0.000 0.456 818 R N -0.155 120.369 120.500 0.040 0.000 2.096 818 R HA -0.098 4.241 4.340 -0.003 0.000 0.235 818 R C 1.856 178.194 176.300 0.064 0.000 1.127 818 R CA 1.590 57.721 56.100 0.052 0.000 0.968 818 R CB -0.293 30.047 30.300 0.067 0.000 0.861 818 R HN 0.279 nan 8.270 nan 0.000 0.440 819 N N 0.161 118.904 118.700 0.071 0.000 2.494 819 N HA -0.053 4.686 4.740 -0.003 0.000 0.182 819 N C 0.792 176.337 175.510 0.058 0.000 1.076 819 N CA 0.166 53.264 53.050 0.080 0.000 0.908 819 N CB 0.093 38.632 38.487 0.087 0.000 0.967 819 N HN 0.134 nan 8.380 nan 0.000 0.449 820 N N 0.550 119.276 118.700 0.043 0.000 2.461 820 N HA -0.034 4.705 4.740 -0.003 0.000 0.188 820 N C -0.734 174.794 175.510 0.031 0.000 1.134 820 N CA 0.518 53.588 53.050 0.033 0.000 0.878 820 N CB 0.193 38.694 38.487 0.023 0.000 0.972 820 N HN 0.122 nan 8.380 nan 0.000 0.456 821 D N 0.744 121.165 120.400 0.036 0.000 2.396 821 D HA 0.033 4.672 4.640 -0.003 0.000 0.225 821 D C 0.854 177.174 176.300 0.033 0.000 1.121 821 D CA -0.144 53.875 54.000 0.031 0.000 0.853 821 D CB 0.697 41.516 40.800 0.033 0.000 1.043 821 D HN 0.182 nan 8.370 nan 0.000 0.500 822 E N 3.106 123.323 120.200 0.027 0.000 2.347 822 E HA -0.139 4.210 4.350 -0.003 0.000 0.196 822 E C 0.973 177.588 176.600 0.024 0.000 1.008 822 E CA 0.547 56.963 56.400 0.027 0.000 0.852 822 E CB 0.063 29.776 29.700 0.023 0.000 0.783 822 E HN 0.366 nan 8.360 nan 0.000 0.505 823 K N 0.787 121.200 120.400 0.021 0.000 2.097 823 K HA 0.057 4.376 4.320 -0.003 0.000 0.205 823 K C 0.999 177.611 176.600 0.019 0.000 1.050 823 K CA 0.590 56.887 56.287 0.017 0.000 0.938 823 K CB -0.057 32.451 32.500 0.014 0.000 0.718 823 K HN 0.106 nan 8.250 nan 0.000 0.442 824 L N 2.271 123.510 121.223 0.026 0.000 2.404 824 L HA 0.199 4.537 4.340 -0.003 0.000 0.277 824 L C 0.919 177.810 176.870 0.035 0.000 1.184 824 L CA -0.226 54.632 54.840 0.029 0.000 1.013 824 L CB 0.248 42.330 42.059 0.038 0.000 1.318 824 L HN 0.119 nan 8.230 nan 0.000 0.435 825 R N 0.754 121.269 120.500 0.026 0.000 2.096 825 R HA -0.109 4.230 4.340 -0.003 0.000 0.235 825 R C 1.374 177.699 176.300 0.041 0.000 1.127 825 R CA 1.136 57.255 56.100 0.031 0.000 0.968 825 R CB -0.123 30.189 30.300 0.021 0.000 0.861 825 R HN 0.612 nan 8.270 nan 0.000 0.440 826 N N 0.966 119.683 118.700 0.028 0.000 2.573 826 N HA -0.103 4.636 4.740 -0.003 0.000 0.187 826 N C 1.247 176.795 175.510 0.063 0.000 1.107 826 N CA 0.781 53.847 53.050 0.027 0.000 0.918 826 N CB -0.078 38.400 38.487 -0.016 0.000 0.966 826 N HN 0.289 nan 8.380 nan 0.000 0.448 827 R N -0.837 119.715 120.500 0.088 0.000 2.275 827 R HA 0.163 4.501 4.340 -0.003 0.000 0.199 827 R C 0.975 177.393 176.300 0.197 0.000 0.989 827 R CA 0.371 56.563 56.100 0.153 0.000 1.016 827 R CB 0.230 30.613 30.300 0.137 0.000 0.918 827 R HN 0.257 nan 8.270 nan 0.000 0.473 828 C N -1.859 117.529 119.300 0.147 0.000 2.904 828 C HA 0.366 4.824 4.460 -0.003 0.000 0.524 828 C C 1.039 176.101 174.990 0.121 0.000 1.313 828 C CA 0.275 59.375 59.018 0.136 0.000 2.614 828 C CB 0.300 28.098 27.740 0.097 0.000 3.335 828 C HN 0.690 nan 8.230 nan 0.000 0.519 829 G N 2.139 110.998 108.800 0.099 0.000 2.796 829 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.226 829 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.226 829 G C -1.921 173.020 174.900 0.069 0.000 1.381 829 G CA 0.080 45.233 45.100 0.088 0.000 0.867 829 G HN 0.180 nan 8.290 nan 0.000 0.552 830 P HA 0.050 nan 4.420 nan 0.000 0.230 830 P C 1.528 178.855 177.300 0.046 0.000 1.158 830 P CA 1.214 64.343 63.100 0.047 0.000 0.769 830 P CB 0.184 31.910 31.700 0.044 0.000 0.807 831 V N -0.293 119.659 119.914 0.062 0.000 3.541 831 V HA 0.016 4.134 4.120 -0.003 0.000 0.267 831 V C 0.759 176.870 176.094 0.028 0.000 1.213 831 V CA 0.484 62.817 62.300 0.054 0.000 1.149 831 V CB -1.151 30.726 31.823 0.090 0.000 0.822 831 V HN 0.128 nan 8.190 nan 0.000 0.462 832 Q N 0.154 119.978 119.800 0.040 0.000 2.417 832 Q HA -0.237 4.102 4.340 -0.003 0.000 0.350 832 Q C -0.070 175.947 176.000 0.028 0.000 1.364 832 Q CA 1.173 56.999 55.803 0.038 0.000 1.024 832 Q CB -1.126 27.628 28.738 0.026 0.000 1.235 832 Q HN 0.544 nan 8.270 nan 0.000 0.388 833 M N 1.202 120.832 119.600 0.049 0.000 2.065 833 M HA 0.249 4.727 4.480 -0.003 0.000 0.332 833 M C -2.247 174.159 176.300 0.176 0.000 0.988 833 M CA -1.665 53.654 55.300 0.032 0.000 0.944 833 M CB 1.495 34.052 32.600 -0.071 0.000 1.357 833 M HN -0.179 nan 8.290 nan 0.000 0.388 834 P HA -0.144 nan 4.420 nan 0.000 0.264 834 P C -1.155 176.354 177.300 0.349 0.000 1.183 834 P CA 0.239 63.475 63.100 0.228 0.000 0.763 834 P CB 0.175 31.966 31.700 0.151 0.000 0.807 835 Y N 3.357 123.783 120.300 0.210 0.000 2.624 835 Y HA 0.149 4.698 4.550 -0.002 0.000 0.354 835 Y C 1.217 177.143 175.900 0.042 0.000 1.051 835 Y CA 0.736 58.948 58.100 0.186 0.000 1.377 835 Y CB -0.120 38.441 38.460 0.170 0.000 1.168 835 Y HN 0.382 nan 8.280 nan 0.000 0.525 836 T N 1.535 115.807 114.554 -0.471 0.000 3.043 836 T HA 0.022 4.370 4.350 -0.003 0.000 0.272 836 T C 1.182 175.526 174.700 -0.593 0.000 0.990 836 T CA -0.156 61.710 62.100 -0.391 0.000 0.897 836 T CB -0.074 68.675 68.868 -0.197 0.000 1.111 836 T HN 0.437 nan 8.240 nan 0.000 0.529 837 L N 0.816 121.429 121.223 -1.017 0.000 2.551 837 L HA 0.245 4.583 4.340 -0.003 0.000 0.230 837 L C 1.226 177.882 176.870 -0.357 0.000 1.163 837 L CA 0.881 55.276 54.840 -0.742 0.000 0.826 837 L CB -0.767 40.807 42.059 -0.808 0.000 0.943 837 L HN 0.328 nan 8.230 nan 0.000 0.452 838 L N -1.623 119.421 121.223 -0.298 0.000 2.966 838 L HA 0.245 4.584 4.340 -0.003 0.000 0.262 838 L C 0.049 176.884 176.870 -0.059 0.000 1.165 838 L CA -0.265 54.537 54.840 -0.064 0.000 0.978 838 L CB -0.111 42.010 42.059 0.103 0.000 1.337 838 L HN -0.050 nan 8.230 nan 0.000 0.563 839 L N 2.589 123.739 121.223 -0.123 0.000 2.477 839 L HA 0.132 4.471 4.340 -0.003 0.000 0.272 839 L C -0.920 175.868 176.870 -0.136 0.000 1.157 839 L CA -0.470 54.301 54.840 -0.115 0.000 0.889 839 L CB 0.249 42.225 42.059 -0.138 0.000 1.158 839 L HN -0.010 nan 8.230 nan 0.000 0.473 840 P HA -0.089 nan 4.420 nan 0.000 0.217 840 P C 0.276 177.431 177.300 -0.241 0.000 1.150 840 P CA 0.670 63.683 63.100 -0.145 0.000 0.832 840 P CB 0.208 31.818 31.700 -0.150 0.000 0.787 841 S N -1.474 114.043 115.700 -0.306 0.000 2.608 841 S HA 0.623 5.091 4.470 -0.003 0.000 0.291 841 S C -0.272 173.980 174.600 -0.580 0.000 1.146 841 S CA -0.456 57.447 58.200 -0.494 0.000 1.043 841 S CB 1.488 64.476 63.200 -0.353 0.000 1.037 841 S HN 0.005 nan 8.310 nan 0.000 0.520 842 S N 0.873 116.036 115.700 -0.895 0.000 2.547 842 S HA 0.468 4.936 4.470 -0.003 0.000 0.270 842 S C -1.213 173.106 174.600 -0.467 0.000 1.150 842 S CA -0.955 56.875 58.200 -0.617 0.000 0.850 842 S CB 1.041 63.882 63.200 -0.598 0.000 1.118 842 S HN 0.943 nan 8.310 nan 0.000 0.461 843 K N 1.860 122.140 120.400 -0.199 0.000 2.117 843 K HA 0.330 4.649 4.320 -0.003 0.000 0.240 843 K C 0.126 176.740 176.600 0.023 0.000 1.031 843 K CA -0.576 55.664 56.287 -0.079 0.000 0.909 843 K CB 0.007 32.481 32.500 -0.043 0.000 1.097 843 K HN 0.790 nan 8.250 nan 0.000 0.492 844 E N -0.535 119.703 120.200 0.064 0.000 2.425 844 E HA 0.338 4.686 4.350 -0.003 0.000 0.258 844 E C 0.578 177.236 176.600 0.096 0.000 1.151 844 E CA -0.259 56.209 56.400 0.113 0.000 0.958 844 E CB 0.046 29.786 29.700 0.067 0.000 0.968 844 E HN 0.860 nan 8.360 nan 0.000 0.451 845 G N 0.414 109.272 108.800 0.096 0.000 2.500 845 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.209 845 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.209 845 G C -0.945 173.959 174.900 0.007 0.000 1.283 845 G CA -0.400 44.722 45.100 0.036 0.000 0.960 845 G HN 0.638 nan 8.290 nan 0.000 0.528 846 L N 2.263 123.481 121.223 -0.008 0.000 2.449 846 L HA 0.548 4.887 4.340 -0.003 0.000 0.255 846 L C 1.347 178.236 176.870 0.032 0.000 1.167 846 L CA 0.379 55.217 54.840 -0.004 0.000 1.090 846 L CB -0.267 41.763 42.059 -0.047 0.000 1.385 846 L HN 1.025 nan 8.230 nan 0.000 0.411 847 T N -1.415 113.163 114.554 0.039 0.000 2.923 847 T HA 0.310 4.659 4.350 -0.003 0.000 0.281 847 T C -0.061 174.728 174.700 0.149 0.000 0.995 847 T CA -0.531 61.611 62.100 0.070 0.000 0.985 847 T CB 1.405 70.306 68.868 0.055 0.000 1.114 847 T HN 0.197 nan 8.240 nan 0.000 0.548 848 F N 1.635 121.562 119.950 -0.038 0.000 2.923 848 F HA 0.428 4.954 4.527 -0.003 0.000 0.314 848 F C 0.317 176.094 175.800 -0.038 0.000 1.196 848 F CA -1.287 56.691 58.000 -0.036 0.000 1.320 848 F CB -0.495 38.464 39.000 -0.069 0.000 0.953 848 F HN 0.815 nan 8.300 nan 0.000 0.505 849 R N -0.869 119.566 120.500 -0.108 0.000 2.747 849 R HA 0.745 5.083 4.340 -0.003 0.000 0.272 849 R C -0.627 175.636 176.300 -0.062 0.000 1.032 849 R CA -0.923 55.074 56.100 -0.170 0.000 0.896 849 R CB 0.904 31.110 30.300 -0.156 0.000 1.253 849 R HN 0.401 nan 8.270 nan 0.000 0.461 850 G N 1.051 109.764 108.800 -0.146 0.000 3.439 850 G HA2 -0.019 3.940 3.960 -0.003 0.000 0.686 850 G HA3 -0.019 3.940 3.960 -0.003 0.000 0.686 850 G C -0.732 174.107 174.900 -0.103 0.000 1.075 850 G CA -0.563 44.386 45.100 -0.251 0.000 0.926 850 G HN 0.505 nan 8.290 nan 0.000 0.485 851 I N 4.575 125.125 120.570 -0.035 0.000 2.291 851 I HA 0.230 4.398 4.170 -0.003 0.000 0.292 851 I C -1.818 174.393 176.117 0.158 0.000 1.064 851 I CA -2.042 59.306 61.300 0.081 0.000 1.269 851 I CB 1.407 39.434 38.000 0.046 0.000 1.418 851 I HN 0.185 nan 8.210 nan 0.000 0.485 852 P HA 0.180 nan 4.420 nan 0.000 0.274 852 P C 0.212 177.509 177.300 -0.005 0.000 1.246 852 P CA -0.439 62.634 63.100 -0.045 0.000 0.795 852 P CB 0.684 32.369 31.700 -0.025 0.000 1.006 853 N N -0.790 117.840 118.700 -0.116 0.000 2.364 853 N HA -0.058 4.681 4.740 -0.003 0.000 0.183 853 N C 0.690 176.212 175.510 0.020 0.000 1.022 853 N CA 1.023 54.006 53.050 -0.113 0.000 0.883 853 N CB -0.088 38.140 38.487 -0.431 0.000 0.965 853 N HN 0.564 nan 8.380 nan 0.000 0.438 854 S N -1.283 114.393 115.700 -0.040 0.000 2.688 854 S HA 0.495 4.963 4.470 -0.003 0.000 0.275 854 S C -0.786 173.736 174.600 -0.130 0.000 1.175 854 S CA -0.883 57.288 58.200 -0.048 0.000 0.818 854 S CB 1.003 64.142 63.200 -0.103 0.000 1.157 854 S HN -0.032 nan 8.310 nan 0.000 0.482 855 I N 2.986 123.379 120.570 -0.295 0.000 2.269 855 I HA 0.229 4.398 4.170 -0.003 0.000 0.293 855 I C 0.853 176.755 176.117 -0.357 0.000 1.106 855 I CA -0.234 60.645 61.300 -0.702 0.000 1.248 855 I CB 1.047 38.559 38.000 -0.813 0.000 1.444 855 I HN 0.804 nan 8.210 nan 0.000 0.497 856 S N 5.265 120.866 115.700 -0.164 0.000 2.539 856 S HA 0.382 4.850 4.470 -0.003 0.000 0.221 856 S C 0.186 174.846 174.600 0.099 0.000 0.987 856 S CA -0.247 57.936 58.200 -0.029 0.000 0.929 856 S CB 0.370 63.561 63.200 -0.015 0.000 0.832 856 S HN 0.467 nan 8.310 nan 0.000 0.492 857 I N 0.000 120.672 120.570 0.169 0.000 2.984 857 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 857 I CA 0.000 61.479 61.300 0.299 0.000 1.566 857 I CB 0.000 38.162 38.000 0.270 0.000 1.214 857 I HN 0.000 nan 8.210 nan 0.000 0.494