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 1vle_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MGEVVRLTNS STGGPVFVYV KDGKIIRMTP MDFDDAVDAP SWKIEARGKT DATA SEQUENCE FTPPRKTSIA PYTAGFKSMI YSDLRIPYPM KRKSFDPNGE RNPQLRGAGL DATA SEQUENCE SKQDPWSDYE RISWDEATDI VVAEINRIKH AYGPSAILST PSSHHMWGNV DATA SEQUENCE GYRHSTYFRF MNMMGFTYAD HNPDSWEGWH WGGMHMWGFS WRLGNPEQYD DATA SEQUENCE LLEDGLKHAE MIVFWSSDPE TNSGIYAGFE SNIRRQWLKD LGVDFVFIDP DATA SEQUENCE HMNHTARLVA DKWFSPKIGT DHALSFAIAY TWLKEDSYDK EYVAANAHGF DATA SEQUENCE EEWADYVLGK TDGTPKTCEW AEEESGVPAC EIRALARQWA KKNTYLAAGG DATA SEQUENCE LGGWGGACRA SHGIEWARGM IALATMQGMG KPGSNMWSTT QGVPLDYEFY DATA SEQUENCE FPGYAEGGIS GDCENSAAGF KFAWRMFDGK TTFPSPSNLN TSAGQHIPRL DATA SEQUENCE KIPECIMGGK FQWSGKGFAG GDISHQLHQY EYPAPGYSKI KMFWKYGGPH DATA SEQUENCE LGTMTATNRY AKMYTHDSLE FVVSQSIWFE GEVPFADIIL PACTNFERWD DATA SEQUENCE ISEFANCSGY IPDNYQLCNH RVISLQAKCI EPVGESMSDY EIYRLFAKKL DATA SEQUENCE NIEEMFSEGK DELAWCEQYF NATDMPKYMT WDEFFKKGYF VVPDNPNRKK DATA SEQUENCE TVALRWFAEG REKDTPDWGP RLNNQVCRKG LQTTTGKVEF IATSLKNFEE DATA SEQUENCE QGYIDEHRPS MHTYVPAWES QKHSPLAVKY PLGMLSPHPR FSMHTMGDGK DATA SEQUENCE NSYMNYIKDH RVEVDGYKYW IMRVNSIDAE ARGIKNGDLI RAYNDRGSVI DATA SEQUENCE LAAQVTECLQ PGTVHSYESC AVYDPLGTAG KSADRGGCIN ILTPDRYISK DATA SEQUENCE YACGMANNTA LVEIEKWDGD KYEIY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 G N -0.938 107.875 108.800 0.022 0.000 2.650 2 G HA2 0.732 4.568 3.960 -0.207 0.000 0.310 2 G HA3 0.732 4.568 3.960 -0.207 0.000 0.310 2 G C -1.463 173.452 174.900 0.025 0.000 1.270 2 G CA -0.555 44.559 45.100 0.024 0.000 0.810 2 G HN -0.081 nan 8.290 nan 0.000 0.493 3 E N -0.743 119.474 120.200 0.027 0.000 2.239 3 E HA 0.549 4.775 4.350 -0.207 0.000 0.261 3 E C -0.201 176.423 176.600 0.039 0.000 1.016 3 E CA -0.671 55.746 56.400 0.029 0.000 0.882 3 E CB 2.080 31.794 29.700 0.024 0.000 1.190 3 E HN 0.212 nan 8.360 nan 0.000 0.415 4 V N 1.217 121.161 119.914 0.049 0.000 2.583 4 V HA 0.206 4.202 4.120 -0.207 0.000 0.287 4 V C 0.176 176.306 176.094 0.061 0.000 1.051 4 V CA -0.385 61.961 62.300 0.077 0.000 1.010 4 V CB 1.306 33.197 31.823 0.113 0.000 0.988 4 V HN 0.295 nan 8.190 nan 0.000 0.478 5 V N 5.149 125.090 119.914 0.044 0.000 2.735 5 V HA 0.498 4.495 4.120 -0.207 0.000 0.310 5 V C 0.007 176.039 176.094 -0.103 0.000 1.061 5 V CA -0.922 61.367 62.300 -0.017 0.000 0.913 5 V CB 2.065 33.879 31.823 -0.015 0.000 1.005 5 V HN 0.846 nan 8.190 nan 0.000 0.428 6 R N 3.861 124.228 120.500 -0.221 0.000 2.229 6 R HA 0.687 4.903 4.340 -0.207 0.000 0.328 6 R C -1.273 174.851 176.300 -0.294 0.000 1.009 6 R CA -0.284 55.530 56.100 -0.476 0.000 0.864 6 R CB 0.588 30.486 30.300 -0.670 0.000 1.085 6 R HN 0.671 nan 8.270 nan 0.000 0.453 7 L N 1.943 123.034 121.223 -0.220 0.000 2.271 7 L HA 0.594 4.810 4.340 -0.207 0.000 0.265 7 L C 0.134 177.006 176.870 0.003 0.000 1.013 7 L CA -1.008 53.773 54.840 -0.098 0.000 0.820 7 L CB 2.340 44.356 42.059 -0.072 0.000 1.352 7 L HN 0.689 nan 8.230 nan 0.000 0.443 8 T N -2.029 112.527 114.554 0.002 0.000 2.908 8 T HA 0.609 4.835 4.350 -0.207 0.000 0.290 8 T C -0.627 174.028 174.700 -0.075 0.000 1.034 8 T CA -0.692 61.420 62.100 0.020 0.000 1.010 8 T CB 2.387 71.280 68.868 0.042 0.000 1.068 8 T HN 0.567 nan 8.240 nan 0.000 0.481 9 N N -0.475 118.150 118.700 -0.125 0.000 3.339 9 N HA 0.527 5.143 4.740 -0.207 0.000 0.275 9 N C -1.572 173.808 175.510 -0.216 0.000 1.514 9 N CA -0.419 52.477 53.050 -0.257 0.000 0.879 9 N CB 1.816 39.927 38.487 -0.626 0.000 1.557 9 N HN 0.781 nan 8.380 nan 0.000 0.524 10 S N -1.118 114.438 115.700 -0.240 0.000 2.790 10 S HA 0.867 5.213 4.470 -0.207 0.000 0.292 10 S C -1.568 172.962 174.600 -0.117 0.000 1.197 10 S CA 0.210 58.339 58.200 -0.118 0.000 0.851 10 S CB 0.690 63.954 63.200 0.107 0.000 1.217 10 S HN 0.988 nan 8.310 nan 0.000 0.526 11 S N -0.592 114.981 115.700 -0.212 0.000 2.683 11 S HA 0.320 4.666 4.470 -0.207 0.000 0.269 11 S C 0.315 174.619 174.600 -0.493 0.000 1.165 11 S CA 0.198 58.290 58.200 -0.179 0.000 0.840 11 S CB 0.265 63.361 63.200 -0.173 0.000 1.169 11 S HN 1.188 nan 8.310 nan 0.000 0.490 12 T N -2.047 112.416 114.554 -0.151 0.000 3.160 12 T HA 0.301 4.527 4.350 -0.207 0.000 0.257 12 T C 1.216 175.996 174.700 0.133 0.000 1.147 12 T CA 0.838 62.906 62.100 -0.052 0.000 1.064 12 T CB -0.617 68.452 68.868 0.335 0.000 0.949 12 T HN 1.233 nan 8.240 nan 0.000 0.526 13 G N -0.203 108.601 108.800 0.006 0.000 3.377 13 G HA2 0.582 4.418 3.960 -0.207 0.000 0.257 13 G HA3 0.582 4.418 3.960 -0.207 0.000 0.257 13 G C 0.535 175.320 174.900 -0.192 0.000 1.038 13 G CA -0.118 44.927 45.100 -0.091 0.000 0.809 13 G HN 0.959 nan 8.290 nan 0.000 0.526 14 G N -0.261 108.376 108.800 -0.273 0.000 2.515 14 G HA2 0.129 3.965 3.960 -0.207 0.000 0.686 14 G HA3 0.129 3.965 3.960 -0.207 0.000 0.686 14 G C -3.327 171.241 174.900 -0.554 0.000 1.274 14 G CA -0.895 43.894 45.100 -0.518 0.000 0.874 14 G HN 0.134 nan 8.290 nan 0.000 0.631 15 P HA 0.530 nan 4.420 nan 0.000 0.272 15 P C 0.043 177.107 177.300 -0.393 0.000 1.240 15 P CA -0.051 62.764 63.100 -0.476 0.000 0.791 15 P CB 1.239 32.630 31.700 -0.515 0.000 0.978 16 V N -2.613 117.124 119.914 -0.294 0.000 3.120 16 V HA 0.531 4.527 4.120 -0.207 0.000 0.303 16 V C -1.202 174.797 176.094 -0.158 0.000 1.238 16 V CA -0.985 61.194 62.300 -0.203 0.000 1.008 16 V CB 1.733 33.565 31.823 0.014 0.000 1.064 16 V HN 0.299 nan 8.190 nan 0.000 0.434 17 F N 1.516 121.424 119.950 -0.070 0.000 2.410 17 F HA 0.699 5.102 4.527 -0.206 0.000 0.349 17 F C 0.097 175.860 175.800 -0.063 0.000 1.117 17 F CA -0.912 57.007 58.000 -0.135 0.000 1.104 17 F CB 2.049 40.960 39.000 -0.149 0.000 1.122 17 F HN 0.382 nan 8.300 nan 0.000 0.483 18 V N 4.933 124.903 119.914 0.094 0.000 2.384 18 V HA 0.196 4.192 4.120 -0.207 0.000 0.287 18 V C -0.809 175.260 176.094 -0.041 0.000 1.020 18 V CA -0.979 61.400 62.300 0.132 0.000 0.850 18 V CB 0.872 32.825 31.823 0.217 0.000 0.987 18 V HN 0.446 nan 8.190 nan 0.000 0.436 19 Y N 3.745 124.107 120.300 0.102 0.000 2.383 19 Y HA 0.540 4.966 4.550 -0.207 0.000 0.344 19 Y C 0.258 176.200 175.900 0.070 0.000 0.986 19 Y CA -0.428 57.708 58.100 0.061 0.000 1.175 19 Y CB 1.342 39.827 38.460 0.041 0.000 1.152 19 Y HN 0.386 nan 8.280 nan 0.000 0.511 20 V N 4.321 124.317 119.914 0.138 0.000 2.628 20 V HA 0.563 4.559 4.120 -0.207 0.000 0.306 20 V C -0.536 175.617 176.094 0.097 0.000 1.045 20 V CA -1.364 61.007 62.300 0.117 0.000 0.905 20 V CB 2.062 33.934 31.823 0.083 0.000 0.997 20 V HN 0.644 nan 8.190 nan 0.000 0.436 21 K N 2.368 122.822 120.400 0.090 0.000 2.565 21 K HA 0.336 4.532 4.320 -0.207 0.000 0.251 21 K C -1.113 175.521 176.600 0.056 0.000 0.956 21 K CA -0.484 55.843 56.287 0.067 0.000 0.809 21 K CB 1.360 33.897 32.500 0.063 0.000 1.267 21 K HN 0.733 nan 8.250 nan 0.000 0.438 22 D N 3.391 123.820 120.400 0.048 0.000 2.699 22 D HA -0.179 4.337 4.640 -0.207 0.000 0.239 22 D C 0.588 176.917 176.300 0.049 0.000 1.136 22 D CA 1.848 55.873 54.000 0.042 0.000 0.668 22 D CB -1.181 39.637 40.800 0.030 0.000 1.060 22 D HN 1.134 nan 8.370 nan 0.000 0.429 23 G N 0.016 108.853 108.800 0.062 0.000 2.166 23 G HA2 -0.370 3.466 3.960 -0.207 0.000 0.260 23 G HA3 -0.370 3.466 3.960 -0.207 0.000 0.260 23 G C 0.248 175.210 174.900 0.103 0.000 0.986 23 G CA 1.020 46.166 45.100 0.075 0.000 0.683 23 G HN 0.666 nan 8.290 nan 0.000 0.527 24 K N -0.004 120.459 120.400 0.104 0.000 2.378 24 K HA 0.648 4.844 4.320 -0.207 0.000 0.252 24 K C 0.166 176.874 176.600 0.180 0.000 0.931 24 K CA -1.270 55.103 56.287 0.143 0.000 0.794 24 K CB 1.076 33.601 32.500 0.042 0.000 1.181 24 K HN 0.095 nan 8.250 nan 0.000 0.425 25 I N 6.203 126.946 120.570 0.287 0.000 2.452 25 I HA 0.010 4.056 4.170 -0.207 0.000 0.287 25 I C 1.224 177.473 176.117 0.220 0.000 1.079 25 I CA 0.025 61.472 61.300 0.246 0.000 1.387 25 I CB 0.664 38.799 38.000 0.225 0.000 1.404 25 I HN 0.684 nan 8.210 nan 0.000 0.522 26 I N 5.869 126.550 120.570 0.186 0.000 2.494 26 I HA 0.027 4.073 4.170 -0.207 0.000 0.250 26 I C 0.939 177.140 176.117 0.139 0.000 1.112 26 I CA 0.568 61.953 61.300 0.142 0.000 1.438 26 I CB 0.043 38.114 38.000 0.118 0.000 1.111 26 I HN 0.670 nan 8.210 nan 0.000 0.431 27 R N 0.152 120.766 120.500 0.189 0.000 2.728 27 R HA 0.595 4.812 4.340 -0.207 0.000 0.274 27 R C -1.726 174.729 176.300 0.258 0.000 1.032 27 R CA -0.810 55.393 56.100 0.172 0.000 0.866 27 R CB 1.353 31.695 30.300 0.071 0.000 1.263 27 R HN -0.137 nan 8.270 nan 0.000 0.475 28 M N 1.586 121.311 119.600 0.208 0.000 2.327 28 M HA 0.444 4.800 4.480 -0.207 0.000 0.298 28 M C -0.988 175.422 176.300 0.183 0.000 1.065 28 M CA -0.697 54.738 55.300 0.225 0.000 0.916 28 M CB 2.757 35.460 32.600 0.172 0.000 1.630 28 M HN 0.965 nan 8.290 nan 0.000 0.442 29 T N 0.385 115.063 114.554 0.206 0.000 2.841 29 T HA 0.756 4.982 4.350 -0.207 0.000 0.296 29 T C -3.046 171.680 174.700 0.043 0.000 1.166 29 T CA -1.976 60.206 62.100 0.137 0.000 1.007 29 T CB 2.052 71.042 68.868 0.203 0.000 1.253 29 T HN 0.219 nan 8.240 nan 0.000 0.511 30 P HA 0.344 nan 4.420 nan 0.000 0.274 30 P C -0.641 176.545 177.300 -0.190 0.000 1.260 30 P CA -0.500 62.522 63.100 -0.130 0.000 0.793 30 P CB 0.311 31.953 31.700 -0.098 0.000 1.048 31 M N 0.812 120.178 119.600 -0.389 0.000 2.268 31 M HA 0.255 4.611 4.480 -0.207 0.000 0.344 31 M C -0.227 175.874 176.300 -0.331 0.000 1.106 31 M CA -0.278 54.664 55.300 -0.595 0.000 1.010 31 M CB 1.029 33.001 32.600 -1.047 0.000 1.649 31 M HN 0.155 nan 8.290 nan 0.000 0.443 32 D N 3.223 123.626 120.400 0.005 0.000 2.225 32 D HA 0.361 4.877 4.640 -0.207 0.000 0.248 32 D C -0.757 175.662 176.300 0.198 0.000 1.096 32 D CA 0.068 54.078 54.000 0.016 0.000 0.863 32 D CB 1.182 42.055 40.800 0.122 0.000 1.156 32 D HN 0.417 nan 8.370 nan 0.000 0.450 33 F N 0.733 120.695 119.950 0.020 0.000 2.382 33 F HA 0.062 4.464 4.527 -0.208 0.000 0.331 33 F C 1.317 177.181 175.800 0.107 0.000 1.121 33 F CA -0.635 57.407 58.000 0.069 0.000 1.183 33 F CB 1.054 40.035 39.000 -0.032 0.000 1.207 33 F HN 0.111 nan 8.300 nan 0.000 0.555 34 D N 2.126 122.734 120.400 0.347 0.000 2.460 34 D HA 0.085 4.601 4.640 -0.207 0.000 0.232 34 D C 0.259 176.640 176.300 0.134 0.000 1.079 34 D CA -0.362 53.760 54.000 0.203 0.000 0.864 34 D CB 0.770 41.680 40.800 0.184 0.000 1.048 34 D HN 0.414 nan 8.370 nan 0.000 0.523 35 D N 2.735 123.203 120.400 0.112 0.000 2.265 35 D HA -0.135 4.381 4.640 -0.207 0.000 0.208 35 D C 1.664 177.992 176.300 0.046 0.000 0.977 35 D CA 0.683 54.727 54.000 0.073 0.000 0.871 35 D CB 0.170 41.011 40.800 0.068 0.000 0.925 35 D HN 0.550 nan 8.370 nan 0.000 0.485 36 A N 0.270 123.119 122.820 0.048 0.000 2.066 36 A HA -0.016 4.181 4.320 -0.207 0.000 0.218 36 A C 2.117 179.718 177.584 0.027 0.000 1.157 36 A CA 1.426 53.484 52.037 0.035 0.000 0.670 36 A CB 0.048 19.069 19.000 0.034 0.000 0.804 36 A HN 0.252 nan 8.150 nan 0.000 0.453 37 V N -4.790 115.138 119.914 0.023 0.000 3.426 37 V HA 0.268 4.264 4.120 -0.207 0.000 0.279 37 V C -0.731 175.341 176.094 -0.037 0.000 1.544 37 V CA -0.324 61.979 62.300 0.004 0.000 1.017 37 V CB 0.071 31.892 31.823 -0.004 0.000 0.821 37 V HN 0.148 nan 8.190 nan 0.000 0.432 38 D N 2.792 123.159 120.400 -0.055 0.000 2.233 38 D HA 0.687 5.203 4.640 -0.207 0.000 0.240 38 D C 0.529 176.729 176.300 -0.166 0.000 1.074 38 D CA 0.465 54.359 54.000 -0.178 0.000 0.838 38 D CB 2.002 42.667 40.800 -0.224 0.000 1.124 38 D HN 0.513 nan 8.370 nan 0.000 0.475 39 A N 3.833 126.513 122.820 -0.232 0.000 2.555 39 A HA 0.254 4.450 4.320 -0.207 0.000 0.233 39 A C -2.030 175.497 177.584 -0.095 0.000 1.060 39 A CA -0.549 51.395 52.037 -0.155 0.000 0.759 39 A CB -0.455 18.412 19.000 -0.223 0.000 0.995 39 A HN 0.331 nan 8.150 nan 0.000 0.506 40 P HA 0.179 nan 4.420 nan 0.000 0.269 40 P C -0.080 177.250 177.300 0.050 0.000 1.215 40 P CA -0.035 63.078 63.100 0.022 0.000 0.780 40 P CB 0.588 32.303 31.700 0.024 0.000 0.898 41 S N 1.132 116.873 115.700 0.069 0.000 2.655 41 S HA 0.311 4.657 4.470 -0.207 0.000 0.265 41 S C 0.042 174.609 174.600 -0.054 0.000 1.240 41 S CA -0.686 57.518 58.200 0.007 0.000 0.986 41 S CB 0.159 63.310 63.200 -0.082 0.000 0.985 41 S HN 0.512 nan 8.310 nan 0.000 0.562 42 W N 0.185 121.508 121.300 0.038 0.000 2.141 42 W HA 0.662 5.200 4.660 -0.202 0.000 0.354 42 W C -0.857 175.691 176.519 0.049 0.000 1.297 42 W CA -0.757 56.603 57.345 0.026 0.000 1.380 42 W CB -0.038 29.423 29.460 0.002 0.000 1.168 42 W HN 0.399 nan 8.180 nan 0.000 0.639 43 K N 1.192 121.842 120.400 0.417 0.000 2.498 43 K HA 0.573 4.769 4.320 -0.207 0.000 0.254 43 K C -1.185 175.640 176.600 0.376 0.000 0.933 43 K CA -0.853 55.601 56.287 0.278 0.000 0.806 43 K CB 2.768 35.322 32.500 0.091 0.000 1.301 43 K HN 0.360 nan 8.250 nan 0.000 0.432 44 I N 2.409 123.194 120.570 0.358 0.000 2.410 44 I HA 0.204 4.250 4.170 -0.207 0.000 0.286 44 I C -0.700 175.519 176.117 0.169 0.000 1.009 44 I CA -0.848 60.604 61.300 0.253 0.000 1.111 44 I CB 1.881 40.043 38.000 0.269 0.000 1.262 44 I HN 0.468 nan 8.210 nan 0.000 0.443 45 E N 5.219 125.474 120.200 0.092 0.000 2.229 45 E HA 0.677 4.903 4.350 -0.207 0.000 0.283 45 E C -0.634 176.006 176.600 0.067 0.000 1.030 45 E CA -0.189 56.234 56.400 0.038 0.000 0.836 45 E CB 1.529 31.235 29.700 0.010 0.000 1.068 45 E HN 0.634 nan 8.360 nan 0.000 0.401 46 A N 3.560 126.436 122.820 0.094 0.000 2.465 46 A HA 0.503 4.699 4.320 -0.207 0.000 0.292 46 A C -0.580 177.069 177.584 0.108 0.000 1.041 46 A CA -0.851 51.253 52.037 0.111 0.000 0.718 46 A CB 0.803 19.908 19.000 0.175 0.000 1.266 46 A HN 0.707 nan 8.150 nan 0.000 0.403 47 R N 1.496 122.025 120.500 0.049 0.000 3.416 47 R HA -0.261 3.956 4.340 -0.207 0.000 0.263 47 R C 1.227 177.535 176.300 0.013 0.000 1.053 47 R CA 1.309 57.435 56.100 0.042 0.000 0.705 47 R CB -2.035 28.311 30.300 0.077 0.000 1.124 47 R HN 2.585 nan 8.270 nan 0.000 0.444 48 G N -0.696 108.095 108.800 -0.013 0.000 2.284 48 G HA2 -0.398 3.438 3.960 -0.207 0.000 0.261 48 G HA3 -0.398 3.438 3.960 -0.207 0.000 0.261 48 G C 0.226 175.061 174.900 -0.109 0.000 0.997 48 G CA 1.000 46.073 45.100 -0.045 0.000 0.621 48 G HN 0.413 nan 8.290 nan 0.000 0.534 49 K N 0.727 121.025 120.400 -0.169 0.000 2.098 49 K HA 0.574 4.770 4.320 -0.207 0.000 0.261 49 K C -0.439 175.844 176.600 -0.527 0.000 0.987 49 K CA -0.116 55.928 56.287 -0.405 0.000 0.916 49 K CB 1.150 33.268 32.500 -0.637 0.000 1.039 49 K HN 0.076 nan 8.250 nan 0.000 0.455 50 T N 2.502 116.696 114.554 -0.601 0.000 2.772 50 T HA 0.390 4.616 4.350 -0.207 0.000 0.288 50 T C -0.811 173.467 174.700 -0.702 0.000 0.994 50 T CA -0.518 61.307 62.100 -0.457 0.000 0.951 50 T CB 0.034 68.755 68.868 -0.245 0.000 0.933 50 T HN 0.227 nan 8.240 nan 0.000 0.447 51 F N 1.905 121.655 119.950 -0.334 0.000 2.427 51 F HA 0.604 5.009 4.527 -0.202 0.000 0.346 51 F C 0.881 176.456 175.800 -0.375 0.000 1.120 51 F CA -0.680 56.922 58.000 -0.663 0.000 1.033 51 F CB 1.977 40.279 39.000 -1.162 0.000 1.126 51 F HN 0.363 nan 8.300 nan 0.000 0.462 52 T N 4.935 119.405 114.554 -0.141 0.000 2.952 52 T HA 0.466 4.692 4.350 -0.207 0.000 0.305 52 T C -2.812 171.893 174.700 0.008 0.000 1.064 52 T CA -1.806 60.144 62.100 -0.250 0.000 1.008 52 T CB 1.571 70.321 68.868 -0.197 0.000 1.078 52 T HN 0.331 nan 8.240 nan 0.000 0.459 53 P HA 0.421 nan 4.420 nan 0.000 0.274 53 P C -2.785 174.559 177.300 0.072 0.000 1.256 53 P CA -1.345 61.754 63.100 -0.002 0.000 0.795 53 P CB -0.562 31.039 31.700 -0.164 0.000 1.038 54 P HA 0.202 nan 4.420 nan 0.000 0.271 54 P C 0.201 177.513 177.300 0.020 0.000 1.216 54 P CA -0.076 63.052 63.100 0.046 0.000 0.776 54 P CB 0.304 32.004 31.700 0.000 0.000 0.881 55 R N 3.131 123.602 120.500 -0.049 0.000 4.576 55 R HA 0.154 4.370 4.340 -0.207 0.000 0.185 55 R C 0.375 176.303 176.300 -0.620 0.000 1.837 55 R CA 0.338 56.351 56.100 -0.145 0.000 1.520 55 R CB -0.646 29.675 30.300 0.035 0.000 1.403 55 R HN 0.495 nan 8.270 nan 0.000 0.831 56 K N -0.128 119.747 120.400 -0.874 0.000 2.625 56 K HA 0.120 4.316 4.320 -0.207 0.000 0.284 56 K C -0.834 175.401 176.600 -0.609 0.000 0.984 56 K CA -0.477 55.283 56.287 -0.877 0.000 0.865 56 K CB 1.526 33.797 32.500 -0.381 0.000 1.468 56 K HN 0.146 nan 8.250 nan 0.000 0.407 57 T N -1.151 113.120 114.554 -0.471 0.000 2.910 57 T HA 0.705 4.931 4.350 -0.207 0.000 0.279 57 T C -0.077 174.564 174.700 -0.098 0.000 0.989 57 T CA -0.455 61.555 62.100 -0.150 0.000 0.968 57 T CB 1.279 70.016 68.868 -0.218 0.000 1.135 57 T HN 0.643 nan 8.240 nan 0.000 0.562 58 S N -0.258 115.449 115.700 0.011 0.000 2.627 58 S HA 0.790 5.136 4.470 -0.207 0.000 0.283 58 S C -0.579 174.017 174.600 -0.008 0.000 1.127 58 S CA -1.086 57.134 58.200 0.034 0.000 0.863 58 S CB 1.099 64.386 63.200 0.145 0.000 1.121 58 S HN 1.224 nan 8.310 nan 0.000 0.479 59 I N -1.635 118.936 120.570 0.002 0.000 3.002 59 I HA 0.948 4.994 4.170 -0.207 0.000 0.310 59 I C -0.166 175.891 176.117 -0.099 0.000 1.087 59 I CA -1.643 59.601 61.300 -0.094 0.000 1.017 59 I CB 1.562 39.495 38.000 -0.111 0.000 1.226 59 I HN 0.863 nan 8.210 nan 0.000 0.443 60 A N 3.255 125.863 122.820 -0.353 0.000 2.271 60 A HA 0.673 4.869 4.320 -0.207 0.000 0.288 60 A C -1.955 175.387 177.584 -0.404 0.000 1.094 60 A CA -1.588 50.100 52.037 -0.582 0.000 0.828 60 A CB -0.062 18.197 19.000 -1.235 0.000 1.091 60 A HN 0.703 nan 8.150 nan 0.000 0.493 61 P HA -0.204 nan 4.420 nan 0.000 0.215 61 P C 0.918 178.195 177.300 -0.039 0.000 1.157 61 P CA 2.118 65.211 63.100 -0.011 0.000 0.874 61 P CB -0.257 31.574 31.700 0.218 0.000 0.790 62 Y N -2.332 118.011 120.300 0.071 0.000 2.483 62 Y HA -0.027 4.399 4.550 -0.207 0.000 0.291 62 Y C 1.865 177.847 175.900 0.136 0.000 1.143 62 Y CA 1.076 59.216 58.100 0.066 0.000 1.289 62 Y CB -2.205 36.272 38.460 0.029 0.000 0.983 62 Y HN -0.151 nan 8.280 nan 0.000 0.556 63 T N 0.150 114.678 114.554 -0.044 0.000 3.010 63 T HA 0.146 4.372 4.350 -0.207 0.000 0.252 63 T C 2.226 176.982 174.700 0.093 0.000 1.047 63 T CA 0.824 62.966 62.100 0.070 0.000 1.140 63 T CB -0.366 68.448 68.868 -0.091 0.000 0.885 63 T HN 0.517 nan 8.240 nan 0.000 0.464 64 A N 1.100 123.939 122.820 0.031 0.000 1.978 64 A HA 0.097 4.293 4.320 -0.207 0.000 0.220 64 A C 2.127 179.786 177.584 0.125 0.000 1.170 64 A CA 1.729 53.804 52.037 0.064 0.000 0.636 64 A CB -0.746 18.280 19.000 0.043 0.000 0.810 64 A HN 0.505 nan 8.150 nan 0.000 0.448 65 G N -2.970 105.923 108.800 0.155 0.000 3.575 65 G HA2 0.275 4.111 3.960 -0.207 0.000 0.273 65 G HA3 0.275 4.111 3.960 -0.207 0.000 0.273 65 G C 0.743 175.689 174.900 0.075 0.000 1.053 65 G CA 0.208 45.434 45.100 0.209 0.000 0.803 65 G HN 0.323 nan 8.290 nan 0.000 0.528 66 F N 1.518 121.441 119.950 -0.046 0.000 2.236 66 F HA -0.062 4.342 4.527 -0.206 0.000 0.302 66 F C 2.414 178.067 175.800 -0.245 0.000 1.073 66 F CA 1.635 59.558 58.000 -0.128 0.000 1.336 66 F CB 0.293 39.222 39.000 -0.119 0.000 1.040 66 F HN 0.206 nan 8.300 nan 0.000 0.507 67 K N 0.124 120.418 120.400 -0.176 0.000 2.152 67 K HA -0.201 3.995 4.320 -0.207 0.000 0.206 67 K C 2.133 178.512 176.600 -0.368 0.000 1.048 67 K CA 1.635 57.767 56.287 -0.259 0.000 0.933 67 K CB -0.315 32.177 32.500 -0.014 0.000 0.721 67 K HN 0.396 nan 8.250 nan 0.000 0.447 68 S N -0.205 115.169 115.700 -0.544 0.000 2.515 68 S HA -0.071 4.275 4.470 -0.207 0.000 0.231 68 S C 1.734 176.052 174.600 -0.471 0.000 0.987 68 S CA 0.701 58.478 58.200 -0.704 0.000 0.936 68 S CB -0.099 62.209 63.200 -1.486 0.000 0.766 68 S HN 0.299 nan 8.310 nan 0.000 0.528 69 M N 0.284 119.547 119.600 -0.563 0.000 2.486 69 M HA 0.300 4.656 4.480 -0.207 0.000 0.264 69 M C 1.792 178.008 176.300 -0.140 0.000 1.125 69 M CA 0.664 55.668 55.300 -0.494 0.000 1.144 69 M CB -0.231 31.808 32.600 -0.934 0.000 1.353 69 M HN 0.293 nan 8.290 nan 0.000 0.466 70 I N -0.899 119.416 120.570 -0.426 0.000 2.193 70 I HA -0.244 3.802 4.170 -0.207 0.000 0.240 70 I C 1.079 177.027 176.117 -0.283 0.000 1.084 70 I CA 1.326 62.398 61.300 -0.380 0.000 1.365 70 I CB -0.208 37.392 38.000 -0.666 0.000 1.064 70 I HN 0.203 nan 8.210 nan 0.000 0.410 71 Y N 0.988 121.240 120.300 -0.079 0.000 2.537 71 Y HA 0.217 4.643 4.550 -0.206 0.000 0.303 71 Y C 1.305 177.186 175.900 -0.033 0.000 1.176 71 Y CA -0.737 57.334 58.100 -0.048 0.000 1.273 71 Y CB -0.732 37.696 38.460 -0.054 0.000 1.110 71 Y HN -0.059 nan 8.280 nan 0.000 0.518 72 S N 1.247 117.016 115.700 0.115 0.000 2.549 72 S HA -0.047 4.299 4.470 -0.207 0.000 0.286 72 S C 1.075 175.753 174.600 0.129 0.000 1.314 72 S CA -0.359 57.909 58.200 0.112 0.000 1.062 72 S CB 0.443 63.768 63.200 0.209 0.000 0.865 72 S HN 0.571 nan 8.310 nan 0.000 0.498 73 D N 3.923 124.373 120.400 0.084 0.000 2.363 73 D HA -0.019 4.497 4.640 -0.207 0.000 0.226 73 D C 1.044 177.409 176.300 0.109 0.000 1.020 73 D CA 0.525 54.555 54.000 0.050 0.000 0.892 73 D CB -0.209 40.590 40.800 -0.002 0.000 0.900 73 D HN 0.528 nan 8.370 nan 0.000 0.531 74 L N -0.768 120.591 121.223 0.226 0.000 2.667 74 L HA 0.260 4.476 4.340 -0.207 0.000 0.232 74 L C 0.773 177.905 176.870 0.438 0.000 1.138 74 L CA -0.674 54.407 54.840 0.402 0.000 0.921 74 L CB 0.066 42.323 42.059 0.329 0.000 1.180 74 L HN -0.116 nan 8.230 nan 0.000 0.487 75 R N 1.345 122.026 120.500 0.302 0.000 2.590 75 R HA 0.148 4.364 4.340 -0.207 0.000 0.274 75 R C -0.186 176.131 176.300 0.029 0.000 1.061 75 R CA 0.092 56.241 56.100 0.081 0.000 1.081 75 R CB 0.206 30.505 30.300 -0.002 0.000 0.984 75 R HN 0.049 nan 8.270 nan 0.000 0.448 76 I N 8.691 129.199 120.570 -0.103 0.000 2.494 76 I HA 0.051 4.097 4.170 -0.207 0.000 0.289 76 I C -1.365 174.612 176.117 -0.233 0.000 1.106 76 I CA -1.503 59.708 61.300 -0.149 0.000 1.369 76 I CB 1.134 39.020 38.000 -0.190 0.000 1.410 76 I HN 0.641 nan 8.210 nan 0.000 0.523 77 P HA -0.121 nan 4.420 nan 0.000 0.215 77 P C -0.931 176.070 177.300 -0.498 0.000 1.157 77 P CA 1.545 64.292 63.100 -0.588 0.000 0.868 77 P CB 0.124 31.139 31.700 -1.141 0.000 0.788 78 Y N -8.075 112.174 120.300 -0.084 0.000 2.852 78 Y HA 0.549 4.976 4.550 -0.206 0.000 0.350 78 Y C -3.284 172.429 175.900 -0.313 0.000 1.272 78 Y CA -3.804 54.196 58.100 -0.167 0.000 1.086 78 Y CB -0.854 37.535 38.460 -0.120 0.000 1.408 78 Y HN -0.395 nan 8.280 nan 0.000 0.447 79 P HA 0.240 nan 4.420 nan 0.000 0.265 79 P C -0.840 176.421 177.300 -0.065 0.000 1.193 79 P CA 0.627 63.476 63.100 -0.419 0.000 0.765 79 P CB 0.357 31.628 31.700 -0.714 0.000 0.823 80 M N 2.421 121.978 119.600 -0.072 0.000 2.591 80 M HA 0.482 4.838 4.480 -0.207 0.000 0.306 80 M C -0.141 176.238 176.300 0.131 0.000 1.190 80 M CA -0.632 54.706 55.300 0.063 0.000 0.889 80 M CB 2.856 35.441 32.600 -0.026 0.000 1.728 80 M HN 0.104 nan 8.290 nan 0.000 0.458 81 K N 1.278 121.830 120.400 0.252 0.000 2.427 81 K HA 0.492 4.688 4.320 -0.207 0.000 0.252 81 K C -1.200 175.556 176.600 0.260 0.000 0.931 81 K CA -0.806 55.642 56.287 0.268 0.000 0.793 81 K CB 2.268 34.883 32.500 0.192 0.000 1.211 81 K HN 0.730 nan 8.250 nan 0.000 0.426 82 R N 3.701 124.292 120.500 0.152 0.000 2.351 82 R HA 0.049 4.265 4.340 -0.207 0.000 0.318 82 R C 0.433 176.729 176.300 -0.008 0.000 1.055 82 R CA 0.292 56.270 56.100 -0.203 0.000 0.968 82 R CB 0.516 30.714 30.300 -0.169 0.000 0.974 82 R HN 0.700 nan 8.270 nan 0.000 0.439 83 K N 1.296 121.647 120.400 -0.081 0.000 2.074 83 K HA -0.182 4.014 4.320 -0.207 0.000 0.209 83 K C 1.577 178.188 176.600 0.018 0.000 1.048 83 K CA 2.199 58.479 56.287 -0.011 0.000 0.926 83 K CB -0.033 32.448 32.500 -0.032 0.000 0.713 83 K HN 0.669 nan 8.250 nan 0.000 0.444 84 S N 0.350 116.056 115.700 0.009 0.000 2.607 84 S HA -0.045 4.301 4.470 -0.207 0.000 0.224 84 S C 0.267 174.937 174.600 0.118 0.000 0.969 84 S CA -0.199 58.026 58.200 0.041 0.000 0.927 84 S CB -0.391 62.823 63.200 0.023 0.000 0.772 84 S HN 0.222 nan 8.310 nan 0.000 0.533 85 F N 2.909 122.861 119.950 0.002 0.000 2.385 85 F HA 0.548 4.951 4.527 -0.206 0.000 0.360 85 F C -0.657 175.174 175.800 0.051 0.000 1.122 85 F CA -1.530 56.499 58.000 0.048 0.000 1.090 85 F CB 1.034 40.087 39.000 0.088 0.000 1.150 85 F HN -0.037 nan 8.300 nan 0.000 0.472 86 D N 8.844 128.858 120.400 -0.644 0.000 2.462 86 D HA 0.346 4.862 4.640 -0.207 0.000 0.245 86 D C -2.103 173.746 176.300 -0.751 0.000 1.122 86 D CA -2.412 51.251 54.000 -0.562 0.000 0.864 86 D CB 2.218 42.870 40.800 -0.247 0.000 1.098 86 D HN 0.222 nan 8.370 nan 0.000 0.541 87 P HA -0.102 nan 4.420 nan 0.000 0.216 87 P C 0.026 177.181 177.300 -0.241 0.000 1.154 87 P CA 1.216 64.018 63.100 -0.497 0.000 0.865 87 P CB 0.271 31.814 31.700 -0.261 0.000 0.789 88 N N -1.497 117.091 118.700 -0.188 0.000 2.320 88 N HA 0.303 4.919 4.740 -0.207 0.000 0.237 88 N C 0.634 176.091 175.510 -0.090 0.000 1.129 88 N CA 0.045 53.032 53.050 -0.104 0.000 0.854 88 N CB 0.554 38.998 38.487 -0.072 0.000 1.083 88 N HN 0.135 nan 8.380 nan 0.000 0.504 89 G N -0.778 107.951 108.800 -0.118 0.000 3.008 89 G HA2 0.116 3.952 3.960 -0.207 0.000 0.148 89 G HA3 0.116 3.952 3.960 -0.207 0.000 0.148 89 G C -1.249 173.607 174.900 -0.074 0.000 1.184 89 G CA -0.482 44.570 45.100 -0.080 0.000 1.087 89 G HN -0.064 nan 8.290 nan 0.000 0.602 90 E N 1.139 121.302 120.200 -0.061 0.000 2.257 90 E HA 0.261 4.487 4.350 -0.207 0.000 0.278 90 E C 0.847 177.421 176.600 -0.043 0.000 1.049 90 E CA -0.136 56.248 56.400 -0.027 0.000 0.876 90 E CB 1.716 31.411 29.700 -0.008 0.000 1.035 90 E HN 0.425 nan 8.360 nan 0.000 0.419 91 R N 2.047 122.562 120.500 0.024 0.000 2.246 91 R HA 0.046 4.262 4.340 -0.207 0.000 0.199 91 R C -0.104 176.345 176.300 0.248 0.000 0.984 91 R CA -0.207 55.977 56.100 0.141 0.000 1.015 91 R CB 0.112 30.591 30.300 0.298 0.000 0.930 91 R HN 0.465 nan 8.270 nan 0.000 0.475 92 N N 0.886 119.672 118.700 0.144 0.000 2.669 92 N HA -0.123 4.493 4.740 -0.207 0.000 0.266 92 N C -2.215 173.390 175.510 0.159 0.000 1.024 92 N CA 0.379 53.505 53.050 0.126 0.000 0.766 92 N CB -0.572 37.972 38.487 0.096 0.000 0.898 92 N HN 0.198 nan 8.380 nan 0.000 0.548 93 P HA -0.201 nan 4.420 nan 0.000 0.216 93 P C 1.741 179.129 177.300 0.148 0.000 1.150 93 P CA 1.225 64.429 63.100 0.174 0.000 0.837 93 P CB 0.114 31.907 31.700 0.155 0.000 0.786 94 Q N -0.088 119.780 119.800 0.113 0.000 2.508 94 Q HA -0.110 4.106 4.340 -0.207 0.000 0.214 94 Q C 1.300 177.359 176.000 0.100 0.000 0.979 94 Q CA 1.332 57.195 55.803 0.101 0.000 0.911 94 Q CB -1.118 27.662 28.738 0.071 0.000 0.969 94 Q HN 0.344 nan 8.270 nan 0.000 0.504 95 L N 0.596 121.876 121.223 0.095 0.000 2.667 95 L HA 0.282 4.498 4.340 -0.207 0.000 0.232 95 L C 0.471 177.370 176.870 0.047 0.000 1.138 95 L CA -0.331 54.546 54.840 0.062 0.000 0.921 95 L CB 0.273 42.358 42.059 0.044 0.000 1.180 95 L HN -0.029 nan 8.230 nan 0.000 0.487 96 R N 0.603 121.164 120.500 0.102 0.000 2.370 96 R HA 0.283 4.500 4.340 -0.207 0.000 0.309 96 R C 1.073 177.412 176.300 0.066 0.000 1.059 96 R CA 0.713 56.873 56.100 0.101 0.000 0.981 96 R CB 0.432 30.870 30.300 0.230 0.000 0.972 96 R HN 0.277 nan 8.270 nan 0.000 0.437 97 G N 1.876 110.556 108.800 -0.199 0.000 2.141 97 G HA2 -0.356 3.480 3.960 -0.207 0.000 0.242 97 G HA3 -0.356 3.480 3.960 -0.207 0.000 0.242 97 G C 0.864 175.640 174.900 -0.206 0.000 0.982 97 G CA 0.210 45.014 45.100 -0.493 0.000 0.662 97 G HN 0.713 nan 8.290 nan 0.000 0.527 98 A N 0.115 122.872 122.820 -0.105 0.000 1.972 98 A HA 0.316 4.512 4.320 -0.207 0.000 0.219 98 A C 2.747 180.293 177.584 -0.063 0.000 1.169 98 A CA 2.280 54.287 52.037 -0.050 0.000 0.635 98 A CB -0.856 18.125 19.000 -0.032 0.000 0.810 98 A HN 1.614 nan 8.150 nan 0.000 0.446 99 G N -0.094 108.652 108.800 -0.090 0.000 2.421 99 G HA2 -0.142 3.694 3.960 -0.207 0.000 0.216 99 G HA3 -0.142 3.694 3.960 -0.207 0.000 0.216 99 G C 1.369 176.232 174.900 -0.060 0.000 1.171 99 G CA 1.064 46.137 45.100 -0.045 0.000 0.775 99 G HN 0.320 nan 8.290 nan 0.000 0.543 100 L N 1.420 122.556 121.223 -0.145 0.000 2.042 100 L HA -0.047 4.169 4.340 -0.207 0.000 0.210 100 L C 3.031 179.844 176.870 -0.095 0.000 1.076 100 L CA 1.718 56.462 54.840 -0.160 0.000 0.749 100 L CB -1.319 40.584 42.059 -0.260 0.000 0.893 100 L HN 0.191 nan 8.230 nan 0.000 0.432 101 S N -0.089 115.575 115.700 -0.060 0.000 2.440 101 S HA -0.162 4.184 4.470 -0.207 0.000 0.238 101 S C 1.346 175.942 174.600 -0.007 0.000 1.010 101 S CA 1.183 59.377 58.200 -0.010 0.000 0.972 101 S CB -0.197 63.014 63.200 0.019 0.000 0.774 101 S HN 0.600 nan 8.310 nan 0.000 0.501 102 K N 0.229 120.621 120.400 -0.012 0.000 2.618 102 K HA 0.345 4.541 4.320 -0.207 0.000 0.207 102 K C -0.522 176.081 176.600 0.006 0.000 1.058 102 K CA -0.246 56.042 56.287 0.002 0.000 1.086 102 K CB 0.252 32.756 32.500 0.008 0.000 0.827 102 K HN -0.149 nan 8.250 nan 0.000 0.481 103 Q N 1.249 121.042 119.800 -0.010 0.000 2.457 103 Q HA -0.206 4.010 4.340 -0.207 0.000 0.283 103 Q C -0.979 175.047 176.000 0.042 0.000 1.234 103 Q CA 1.568 57.370 55.803 -0.002 0.000 0.877 103 Q CB -1.676 27.063 28.738 0.002 0.000 1.250 103 Q HN 0.613 nan 8.270 nan 0.000 0.481 104 D N -2.256 118.176 120.400 0.054 0.000 2.714 104 D HA 0.263 4.779 4.640 -0.207 0.000 0.264 104 D C -2.145 174.240 176.300 0.141 0.000 1.231 104 D CA -1.894 52.174 54.000 0.114 0.000 0.802 104 D CB 0.942 41.796 40.800 0.090 0.000 1.319 104 D HN -0.131 nan 8.370 nan 0.000 0.528 105 P HA -0.089 nan 4.420 nan 0.000 0.215 105 P C 1.183 178.685 177.300 0.338 0.000 1.157 105 P CA 1.133 64.335 63.100 0.170 0.000 0.868 105 P CB 0.088 31.840 31.700 0.086 0.000 0.788 106 W N 0.301 121.759 121.300 0.264 0.000 2.374 106 W HA -0.100 4.436 4.660 -0.207 0.000 0.288 106 W C 2.603 179.189 176.519 0.111 0.000 1.218 106 W CA 1.628 59.021 57.345 0.081 0.000 1.245 106 W CB -1.586 27.818 29.460 -0.093 0.000 1.126 106 W HN -0.003 nan 8.180 nan 0.000 0.545 107 S N -0.670 115.204 115.700 0.290 0.000 2.465 107 S HA -0.200 4.146 4.470 -0.207 0.000 0.241 107 S C 1.350 175.997 174.600 0.078 0.000 1.000 107 S CA 1.571 59.865 58.200 0.156 0.000 0.964 107 S CB -0.388 62.874 63.200 0.102 0.000 0.763 107 S HN 0.149 nan 8.310 nan 0.000 0.512 108 D N 0.208 120.636 120.400 0.047 0.000 2.317 108 D HA 0.162 4.678 4.640 -0.207 0.000 0.211 108 D C -0.354 175.665 176.300 -0.469 0.000 0.966 108 D CA 0.608 54.463 54.000 -0.241 0.000 0.876 108 D CB 0.064 40.608 40.800 -0.426 0.000 0.927 108 D HN 0.518 nan 8.370 nan 0.000 0.519 109 Y N 0.270 120.605 120.300 0.057 0.000 2.549 109 Y HA 0.360 4.786 4.550 -0.206 0.000 0.339 109 Y C 0.544 176.486 175.900 0.070 0.000 1.053 109 Y CA -1.167 56.965 58.100 0.053 0.000 1.105 109 Y CB 1.297 39.767 38.460 0.017 0.000 1.258 109 Y HN -0.231 nan 8.280 nan 0.000 0.478 110 E N 0.908 121.237 120.200 0.215 0.000 2.343 110 E HA 0.513 4.740 4.350 -0.207 0.000 0.270 110 E C -1.254 175.424 176.600 0.130 0.000 0.895 110 E CA -1.379 55.100 56.400 0.133 0.000 0.767 110 E CB 2.388 32.128 29.700 0.066 0.000 1.248 110 E HN 0.618 nan 8.360 nan 0.000 0.440 111 R N 2.237 122.756 120.500 0.031 0.000 2.490 111 R HA 0.464 4.680 4.340 -0.207 0.000 0.280 111 R C -0.191 176.041 176.300 -0.113 0.000 1.077 111 R CA -0.243 55.789 56.100 -0.113 0.000 1.065 111 R CB 0.479 30.423 30.300 -0.593 0.000 1.003 111 R HN 0.703 nan 8.270 nan 0.000 0.470 112 I N -0.590 119.914 120.570 -0.109 0.000 3.102 112 I HA 0.424 4.470 4.170 -0.207 0.000 0.310 112 I C -0.504 175.538 176.117 -0.126 0.000 1.246 112 I CA -1.161 60.087 61.300 -0.087 0.000 0.979 112 I CB 2.280 40.263 38.000 -0.028 0.000 1.267 112 I HN 0.715 nan 8.210 nan 0.000 0.451 113 S N 1.518 117.172 115.700 -0.077 0.000 2.614 113 S HA 0.235 4.581 4.470 -0.207 0.000 0.265 113 S C 0.331 174.908 174.600 -0.039 0.000 1.303 113 S CA -0.307 57.869 58.200 -0.041 0.000 1.000 113 S CB 0.733 63.946 63.200 0.021 0.000 0.935 113 S HN 0.879 nan 8.310 nan 0.000 0.551 114 W N 0.705 121.998 121.300 -0.012 0.000 2.358 114 W HA -0.068 4.468 4.660 -0.207 0.000 0.303 114 W C 2.261 178.741 176.519 -0.064 0.000 1.208 114 W CA 1.547 58.868 57.345 -0.040 0.000 1.274 114 W CB -0.413 29.018 29.460 -0.049 0.000 1.138 114 W HN 0.912 nan 8.180 nan 0.000 0.515 115 D N 0.062 120.582 120.400 0.200 0.000 2.104 115 D HA -0.275 4.241 4.640 -0.207 0.000 0.194 115 D C 1.935 178.274 176.300 0.065 0.000 0.994 115 D CA 1.950 56.009 54.000 0.099 0.000 0.830 115 D CB -0.256 40.589 40.800 0.074 0.000 0.959 115 D HN 0.252 nan 8.370 nan 0.000 0.452 116 E N -0.686 119.546 120.200 0.053 0.000 2.107 116 E HA -0.123 4.103 4.350 -0.207 0.000 0.191 116 E C 1.965 178.598 176.600 0.055 0.000 0.982 116 E CA 0.832 57.258 56.400 0.044 0.000 0.809 116 E CB -0.148 29.570 29.700 0.030 0.000 0.756 116 E HN 0.300 nan 8.360 nan 0.000 0.459 117 A N 0.768 123.609 122.820 0.036 0.000 1.877 117 A HA -0.208 3.988 4.320 -0.207 0.000 0.216 117 A C 2.481 180.126 177.584 0.101 0.000 1.186 117 A CA 2.454 54.516 52.037 0.043 0.000 0.620 117 A CB -1.306 17.646 19.000 -0.079 0.000 0.822 117 A HN 0.520 nan 8.150 nan 0.000 0.443 118 T N -2.562 112.024 114.554 0.055 0.000 2.867 118 T HA -0.118 4.108 4.350 -0.207 0.000 0.268 118 T C 1.341 176.106 174.700 0.109 0.000 1.057 118 T CA 1.473 63.560 62.100 -0.022 0.000 1.136 118 T CB -0.407 68.247 68.868 -0.357 0.000 0.874 118 T HN 0.324 nan 8.240 nan 0.000 0.466 119 D N 1.294 121.743 120.400 0.082 0.000 2.144 119 D HA 0.069 4.585 4.640 -0.207 0.000 0.200 119 D C 2.030 178.389 176.300 0.099 0.000 0.978 119 D CA 0.654 54.707 54.000 0.088 0.000 0.833 119 D CB -0.263 40.573 40.800 0.060 0.000 0.961 119 D HN 0.443 nan 8.370 nan 0.000 0.470 120 I N 0.112 120.745 120.570 0.105 0.000 2.252 120 I HA -0.202 3.844 4.170 -0.207 0.000 0.245 120 I C 2.357 178.506 176.117 0.053 0.000 1.102 120 I CA 0.517 61.865 61.300 0.080 0.000 1.385 120 I CB -0.103 37.983 38.000 0.143 0.000 1.064 120 I HN -0.111 nan 8.210 nan 0.000 0.414 121 V N 0.452 120.488 119.914 0.204 0.000 2.295 121 V HA -0.227 3.769 4.120 -0.207 0.000 0.246 121 V C 2.467 178.675 176.094 0.191 0.000 1.049 121 V CA 1.469 63.923 62.300 0.257 0.000 1.024 121 V CB -0.350 31.666 31.823 0.321 0.000 0.648 121 V HN 0.223 nan 8.190 nan 0.000 0.447 122 V N 0.365 120.444 119.914 0.275 0.000 2.332 122 V HA -0.295 3.701 4.120 -0.207 0.000 0.248 122 V C 2.714 178.882 176.094 0.123 0.000 1.055 122 V CA 2.127 64.571 62.300 0.239 0.000 1.038 122 V CB -1.139 30.835 31.823 0.252 0.000 0.651 122 V HN 0.573 nan 8.190 nan 0.000 0.450 123 A N -0.658 122.204 122.820 0.070 0.000 1.902 123 A HA -0.210 3.986 4.320 -0.207 0.000 0.217 123 A C 2.211 179.792 177.584 -0.005 0.000 1.181 123 A CA 1.690 53.741 52.037 0.025 0.000 0.623 123 A CB -0.398 18.602 19.000 -0.000 0.000 0.818 123 A HN 0.530 nan 8.150 nan 0.000 0.443 124 E N -0.110 120.045 120.200 -0.076 0.000 2.106 124 E HA -0.115 4.111 4.350 -0.207 0.000 0.192 124 E C 2.009 178.650 176.600 0.070 0.000 0.984 124 E CA 0.927 57.265 56.400 -0.103 0.000 0.806 124 E CB -0.359 29.062 29.700 -0.465 0.000 0.750 124 E HN 0.734 nan 8.360 nan 0.000 0.458 125 I N 1.712 122.349 120.570 0.111 0.000 2.179 125 I HA -0.278 3.768 4.170 -0.207 0.000 0.242 125 I C 1.908 178.087 176.117 0.103 0.000 1.088 125 I CA 0.959 62.354 61.300 0.158 0.000 1.357 125 I CB -0.278 37.832 38.000 0.185 0.000 1.051 125 I HN 0.032 nan 8.210 nan 0.000 0.409 126 N N 0.619 119.353 118.700 0.057 0.000 2.188 126 N HA -0.177 4.439 4.740 -0.207 0.000 0.184 126 N C 1.841 177.347 175.510 -0.007 0.000 1.018 126 N CA 0.988 54.022 53.050 -0.027 0.000 0.858 126 N CB -0.454 38.014 38.487 -0.031 0.000 0.989 126 N HN 0.330 nan 8.380 nan 0.000 0.426 127 R N 1.009 121.542 120.500 0.055 0.000 2.073 127 R HA 0.031 4.247 4.340 -0.207 0.000 0.234 127 R C 2.070 178.443 176.300 0.122 0.000 1.134 127 R CA 1.001 57.152 56.100 0.086 0.000 0.952 127 R CB -0.275 30.072 30.300 0.078 0.000 0.850 127 R HN 0.143 nan 8.270 nan 0.000 0.433 128 I N 0.886 121.560 120.570 0.173 0.000 2.286 128 I HA -0.253 3.793 4.170 -0.207 0.000 0.248 128 I C 2.210 178.473 176.117 0.244 0.000 1.115 128 I CA 1.416 62.888 61.300 0.286 0.000 1.392 128 I CB -0.174 38.013 38.000 0.312 0.000 1.065 128 I HN 0.213 nan 8.210 nan 0.000 0.418 129 K N -0.260 120.234 120.400 0.158 0.000 2.097 129 K HA -0.146 4.050 4.320 -0.207 0.000 0.205 129 K C 1.945 178.639 176.600 0.157 0.000 1.050 129 K CA 1.267 57.633 56.287 0.132 0.000 0.938 129 K CB -0.226 32.301 32.500 0.045 0.000 0.718 129 K HN 0.473 nan 8.250 nan 0.000 0.442 130 H N -1.044 118.057 119.070 0.050 0.000 2.529 130 H HA 0.067 4.499 4.556 -0.207 0.000 0.277 130 H C 1.679 176.971 175.328 -0.061 0.000 0.999 130 H CA 0.357 56.408 56.048 0.006 0.000 1.256 130 H CB 0.437 30.203 29.762 0.007 0.000 1.402 130 H HN 0.240 nan 8.280 nan 0.000 0.566 131 A N -0.312 122.503 122.820 -0.008 0.000 1.993 131 A HA 0.033 4.229 4.320 -0.207 0.000 0.207 131 A C 0.980 178.250 177.584 -0.523 0.000 1.224 131 A CA 0.385 52.219 52.037 -0.339 0.000 0.749 131 A CB 0.125 18.800 19.000 -0.542 0.000 0.884 131 A HN 0.290 nan 8.150 nan 0.000 0.467 132 Y N -1.121 119.252 120.300 0.122 0.000 2.452 132 Y HA 0.456 4.882 4.550 -0.207 0.000 0.262 132 Y C 1.220 177.198 175.900 0.130 0.000 1.089 132 Y CA -0.094 58.076 58.100 0.117 0.000 1.262 132 Y CB 0.451 38.987 38.460 0.126 0.000 1.236 132 Y HN 0.518 nan 8.280 nan 0.000 0.512 133 G N 0.521 109.476 108.800 0.257 0.000 2.619 133 G HA2 -0.144 3.692 3.960 -0.207 0.000 0.686 133 G HA3 -0.144 3.692 3.960 -0.207 0.000 0.686 133 G C -2.335 172.707 174.900 0.237 0.000 1.256 133 G CA -0.701 44.532 45.100 0.221 0.000 0.826 133 G HN -0.070 nan 8.290 nan 0.000 0.619 134 P HA -0.149 nan 4.420 nan 0.000 0.217 134 P C 2.267 179.697 177.300 0.216 0.000 1.151 134 P CA 2.656 65.876 63.100 0.199 0.000 0.849 134 P CB -0.053 31.745 31.700 0.164 0.000 0.787 135 S N -0.599 115.235 115.700 0.223 0.000 2.440 135 S HA -0.127 4.219 4.470 -0.207 0.000 0.238 135 S C 1.955 176.677 174.600 0.203 0.000 1.010 135 S CA 1.119 59.428 58.200 0.182 0.000 0.972 135 S CB -1.340 62.022 63.200 0.270 0.000 0.774 135 S HN 0.152 nan 8.310 nan 0.000 0.501 136 A N 0.812 123.773 122.820 0.234 0.000 2.209 136 A HA 0.395 4.591 4.320 -0.207 0.000 0.212 136 A C 0.917 178.630 177.584 0.215 0.000 1.158 136 A CA 0.153 52.314 52.037 0.207 0.000 0.742 136 A CB -0.487 18.655 19.000 0.236 0.000 0.790 136 A HN 0.624 nan 8.150 nan 0.000 0.472 137 I N 1.238 121.960 120.570 0.254 0.000 2.307 137 I HA 0.234 4.280 4.170 -0.207 0.000 0.287 137 I C -0.367 175.950 176.117 0.333 0.000 1.054 137 I CA -0.581 60.906 61.300 0.313 0.000 1.218 137 I CB 1.062 39.274 38.000 0.352 0.000 1.398 137 I HN 0.170 nan 8.210 nan 0.000 0.475 138 L N 6.127 127.517 121.223 0.279 0.000 2.418 138 L HA 0.598 4.815 4.340 -0.207 0.000 0.265 138 L C 0.029 177.212 176.870 0.522 0.000 1.143 138 L CA 0.668 55.643 54.840 0.225 0.000 0.809 138 L CB 1.532 43.484 42.059 -0.178 0.000 1.124 138 L HN 0.607 nan 8.230 nan 0.000 0.456 139 S N 1.653 117.715 115.700 0.603 0.000 2.558 139 S HA 0.677 5.023 4.470 -0.207 0.000 0.277 139 S C -1.181 173.874 174.600 0.757 0.000 1.143 139 S CA -0.172 58.483 58.200 0.759 0.000 0.865 139 S CB 1.148 64.679 63.200 0.553 0.000 1.102 139 S HN 1.033 nan 8.310 nan 0.000 0.454 140 T N 3.949 118.900 114.554 0.662 0.000 3.289 140 T HA 0.564 4.790 4.350 -0.207 0.000 0.370 140 T C -2.979 171.866 174.700 0.242 0.000 1.546 140 T CA -0.680 61.702 62.100 0.471 0.000 1.144 140 T CB 1.723 70.798 68.868 0.345 0.000 1.379 140 T HN 0.446 nan 8.240 nan 0.000 0.478 141 P HA 0.678 nan 4.420 nan 0.000 0.323 141 P C -0.474 176.864 177.300 0.063 0.000 1.363 141 P CA -0.238 62.824 63.100 -0.062 0.000 0.851 141 P CB 1.029 32.355 31.700 -0.623 0.000 2.110 142 S N -2.859 112.845 115.700 0.007 0.000 2.688 142 S HA 0.341 4.687 4.470 -0.207 0.000 0.275 142 S C 1.297 175.791 174.600 -0.178 0.000 1.175 142 S CA -0.280 57.826 58.200 -0.157 0.000 0.818 142 S CB 0.532 63.696 63.200 -0.060 0.000 1.157 142 S HN 0.251 nan 8.310 nan 0.000 0.482 143 S N 1.195 116.707 115.700 -0.312 0.000 2.368 143 S HA -0.105 4.241 4.470 -0.207 0.000 0.226 143 S C 0.583 174.988 174.600 -0.325 0.000 1.044 143 S CA 1.451 59.540 58.200 -0.185 0.000 1.062 143 S CB -0.480 62.639 63.200 -0.135 0.000 0.931 143 S HN 0.640 nan 8.310 nan 0.000 0.440 144 H N -0.651 118.516 119.070 0.161 0.000 2.615 144 H HA 0.562 4.994 4.556 -0.207 0.000 0.346 144 H C -0.122 175.314 175.328 0.180 0.000 1.200 144 H CA -0.358 55.853 56.048 0.272 0.000 1.264 144 H CB 1.306 31.279 29.762 0.352 0.000 1.699 144 H HN 0.265 nan 8.280 nan 0.000 0.567 145 H N 0.766 119.897 119.070 0.102 0.000 2.990 145 H HA 0.131 4.563 4.556 -0.207 0.000 0.336 145 H C -0.582 174.786 175.328 0.068 0.000 1.306 145 H CA -0.703 55.264 56.048 -0.135 0.000 1.118 145 H CB 1.802 31.048 29.762 -0.861 0.000 1.856 145 H HN 0.373 nan 8.280 nan 0.000 0.538 146 M N 1.734 121.282 119.600 -0.086 0.000 2.248 146 M HA -0.102 4.254 4.480 -0.207 0.000 0.345 146 M C 0.647 177.206 176.300 0.431 0.000 1.243 146 M CA 0.428 55.841 55.300 0.187 0.000 1.090 146 M CB -0.349 32.289 32.600 0.062 0.000 1.683 146 M HN 0.419 nan 8.290 nan 0.000 0.450 147 W N 2.652 124.057 121.300 0.174 0.000 2.231 147 W HA 0.322 4.858 4.660 -0.207 0.000 0.341 147 W C 0.278 176.912 176.519 0.191 0.000 1.298 147 W CA 0.737 58.193 57.345 0.185 0.000 1.266 147 W CB 0.882 30.379 29.460 0.061 0.000 1.172 147 W HN 0.767 nan 8.180 nan 0.000 0.568 148 G N 3.759 112.437 108.800 -0.204 0.000 2.404 148 G HA2 -0.202 3.634 3.960 -0.207 0.000 0.230 148 G HA3 -0.202 3.634 3.960 -0.207 0.000 0.230 148 G C -0.127 174.702 174.900 -0.119 0.000 1.516 148 G CA -0.704 44.336 45.100 -0.101 0.000 1.026 148 G HN 0.499 nan 8.290 nan 0.000 0.660 149 N N 0.480 119.043 118.700 -0.229 0.000 2.142 149 N HA -0.087 4.529 4.740 -0.207 0.000 0.186 149 N C 2.560 177.988 175.510 -0.137 0.000 1.023 149 N CA 1.522 54.435 53.050 -0.227 0.000 0.852 149 N CB -0.022 38.263 38.487 -0.338 0.000 0.998 149 N HN 0.435 nan 8.380 nan 0.000 0.424 150 V N -0.018 119.781 119.914 -0.192 0.000 2.427 150 V HA -0.061 3.935 4.120 -0.207 0.000 0.248 150 V C 2.023 178.132 176.094 0.026 0.000 1.051 150 V CA 1.910 64.157 62.300 -0.088 0.000 1.048 150 V CB -0.866 30.903 31.823 -0.089 0.000 0.666 150 V HN 0.399 nan 8.190 nan 0.000 0.456 151 G N -2.555 106.294 108.800 0.081 0.000 3.042 151 G HA2 -0.030 3.807 3.960 -0.207 0.000 0.212 151 G HA3 -0.030 3.807 3.960 -0.207 0.000 0.212 151 G C 0.356 175.319 174.900 0.104 0.000 1.166 151 G CA -0.255 44.949 45.100 0.173 0.000 0.767 151 G HN 0.432 nan 8.290 nan 0.000 0.546 152 Y N 1.772 121.977 120.300 -0.159 0.000 2.550 152 Y HA 0.091 4.518 4.550 -0.206 0.000 0.343 152 Y C 2.389 178.027 175.900 -0.436 0.000 1.245 152 Y CA -0.131 57.672 58.100 -0.495 0.000 1.462 152 Y CB 0.819 39.086 38.460 -0.321 0.000 1.340 152 Y HN 0.228 nan 8.280 nan 0.000 0.604 153 R N 0.930 120.958 120.500 -0.787 0.000 2.139 153 R HA -0.246 3.970 4.340 -0.207 0.000 0.243 153 R C 0.905 176.933 176.300 -0.453 0.000 1.145 153 R CA 2.340 58.077 56.100 -0.604 0.000 0.976 153 R CB -0.796 28.989 30.300 -0.858 0.000 0.866 153 R HN 0.766 nan 8.270 nan 0.000 0.449 154 H N -0.019 118.977 119.070 -0.124 0.000 2.524 154 H HA 0.086 4.518 4.556 -0.206 0.000 0.282 154 H C 1.965 177.397 175.328 0.173 0.000 1.016 154 H CA 1.289 57.339 56.048 0.004 0.000 1.270 154 H CB 0.313 30.216 29.762 0.236 0.000 1.394 154 H HN 0.300 nan 8.280 nan 0.000 0.568 155 S N -1.213 114.624 115.700 0.227 0.000 2.612 155 S HA -0.036 4.310 4.470 -0.207 0.000 0.193 155 S C 2.096 176.785 174.600 0.148 0.000 0.898 155 S CA 0.822 59.137 58.200 0.192 0.000 0.872 155 S CB -0.337 62.955 63.200 0.153 0.000 0.843 155 S HN 0.329 nan 8.310 nan 0.000 0.611 156 T N 1.108 115.760 114.554 0.163 0.000 2.701 156 T HA -0.032 4.194 4.350 -0.207 0.000 0.263 156 T C 1.554 176.396 174.700 0.237 0.000 1.040 156 T CA 1.685 63.961 62.100 0.292 0.000 1.147 156 T CB -0.682 68.452 68.868 0.443 0.000 0.865 156 T HN 0.508 nan 8.240 nan 0.000 0.426 157 Y N 1.124 121.410 120.300 -0.022 0.000 2.053 157 Y HA -0.215 4.211 4.550 -0.206 0.000 0.277 157 Y C 2.002 177.727 175.900 -0.292 0.000 1.159 157 Y CA 1.393 59.320 58.100 -0.288 0.000 1.125 157 Y CB -0.776 37.318 38.460 -0.611 0.000 0.969 157 Y HN 0.270 nan 8.280 nan 0.000 0.492 158 F N -0.076 119.759 119.950 -0.190 0.000 2.126 158 F HA -0.265 4.138 4.527 -0.207 0.000 0.299 158 F C 2.834 178.482 175.800 -0.254 0.000 1.096 158 F CA 1.182 59.011 58.000 -0.284 0.000 1.255 158 F CB -0.357 38.587 39.000 -0.093 0.000 0.997 158 F HN 0.019 nan 8.300 nan 0.000 0.479 159 R N 0.122 120.688 120.500 0.110 0.000 2.096 159 R HA -0.252 3.964 4.340 -0.207 0.000 0.240 159 R C 2.225 178.589 176.300 0.107 0.000 1.139 159 R CA 2.086 58.257 56.100 0.117 0.000 0.952 159 R CB -0.623 29.772 30.300 0.157 0.000 0.854 159 R HN 0.303 nan 8.270 nan 0.000 0.436 160 F N 0.626 120.496 119.950 -0.133 0.000 2.053 160 F HA -0.177 4.226 4.527 -0.207 0.000 0.292 160 F C 2.184 177.589 175.800 -0.660 0.000 1.125 160 F CA 1.370 59.045 58.000 -0.543 0.000 1.193 160 F CB -0.242 37.985 39.000 -1.289 0.000 0.996 160 F HN -0.057 nan 8.300 nan 0.000 0.470 161 M N 0.896 119.939 119.600 -0.928 0.000 2.108 161 M HA -0.306 4.050 4.480 -0.207 0.000 0.257 161 M C 1.808 177.609 176.300 -0.833 0.000 1.071 161 M CA 1.785 56.357 55.300 -1.213 0.000 1.093 161 M CB -1.985 29.493 32.600 -1.870 0.000 1.345 161 M HN 0.379 nan 8.290 nan 0.000 0.403 162 N N -0.528 117.904 118.700 -0.447 0.000 2.364 162 N HA -0.100 4.516 4.740 -0.207 0.000 0.183 162 N C 1.536 176.943 175.510 -0.172 0.000 1.022 162 N CA 0.822 53.799 53.050 -0.122 0.000 0.883 162 N CB -0.066 38.353 38.487 -0.113 0.000 0.965 162 N HN 0.390 nan 8.380 nan 0.000 0.438 163 M N -0.460 118.940 119.600 -0.332 0.000 2.502 163 M HA 0.115 4.471 4.480 -0.207 0.000 0.243 163 M C 1.679 177.759 176.300 -0.366 0.000 1.130 163 M CA 0.332 55.456 55.300 -0.294 0.000 1.055 163 M CB 0.413 32.847 32.600 -0.276 0.000 1.457 163 M HN 0.220 nan 8.290 nan 0.000 0.488 164 M N -0.835 118.464 119.600 -0.500 0.000 2.940 164 M HA 0.254 4.610 4.480 -0.207 0.000 0.248 164 M C 1.104 177.342 176.300 -0.104 0.000 1.379 164 M CA 1.160 56.227 55.300 -0.388 0.000 1.262 164 M CB -0.167 32.025 32.600 -0.679 0.000 1.201 164 M HN 0.144 nan 8.290 nan 0.000 0.553 165 G N -0.218 108.575 108.800 -0.012 0.000 3.310 165 G HA2 0.582 4.418 3.960 -0.207 0.000 0.176 165 G HA3 0.582 4.418 3.960 -0.207 0.000 0.176 165 G C -0.762 174.350 174.900 0.355 0.000 1.307 165 G CA -0.076 45.171 45.100 0.245 0.000 0.935 165 G HN 0.541 nan 8.290 nan 0.000 0.628 166 F N -3.403 116.531 119.950 -0.025 0.000 2.944 166 F HA 0.586 4.989 4.527 -0.207 0.000 0.324 166 F C -1.259 174.571 175.800 0.049 0.000 1.151 166 F CA -1.184 56.836 58.000 0.034 0.000 0.883 166 F CB 1.260 40.274 39.000 0.023 0.000 1.341 166 F HN 0.395 nan 8.300 nan 0.000 0.456 167 T N 1.764 116.315 114.554 -0.005 0.000 2.756 167 T HA 0.307 4.533 4.350 -0.207 0.000 0.290 167 T C -1.588 173.120 174.700 0.014 0.000 0.985 167 T CA -0.242 61.785 62.100 -0.120 0.000 0.955 167 T CB 0.300 69.175 68.868 0.013 0.000 0.930 167 T HN 0.545 nan 8.240 nan 0.000 0.451 168 Y N 2.990 123.105 120.300 -0.308 0.000 2.304 168 Y HA 0.524 4.950 4.550 -0.207 0.000 0.328 168 Y C 0.124 176.051 175.900 0.045 0.000 1.123 168 Y CA -1.897 56.201 58.100 -0.003 0.000 1.218 168 Y CB 0.695 39.113 38.460 -0.070 0.000 1.207 168 Y HN 0.671 nan 8.280 nan 0.000 0.495 169 A N 5.876 128.539 122.820 -0.263 0.000 2.798 169 A HA 0.180 4.376 4.320 -0.207 0.000 0.316 169 A C -0.273 176.947 177.584 -0.606 0.000 1.506 169 A CA -0.602 51.251 52.037 -0.307 0.000 1.162 169 A CB -0.804 18.108 19.000 -0.147 0.000 1.138 169 A HN 0.747 nan 8.150 nan 0.000 0.532 170 D N 1.745 121.879 120.400 -0.444 0.000 2.488 170 D HA 0.022 4.538 4.640 -0.207 0.000 0.238 170 D C 0.065 176.265 176.300 -0.168 0.000 1.138 170 D CA 0.614 54.359 54.000 -0.426 0.000 0.873 170 D CB 0.381 41.124 40.800 -0.095 0.000 1.183 170 D HN 0.541 nan 8.370 nan 0.000 0.458 171 H N 2.546 121.514 119.070 -0.170 0.000 2.683 171 H HA 0.101 4.533 4.556 -0.207 0.000 0.339 171 H C 0.644 176.106 175.328 0.222 0.000 1.081 171 H CA -0.392 55.654 56.048 -0.004 0.000 1.432 171 H CB 0.262 30.041 29.762 0.028 0.000 1.462 171 H HN 0.401 nan 8.280 nan 0.000 0.557 172 N N 3.957 122.884 118.700 0.379 0.000 2.482 172 N HA 0.047 4.663 4.740 -0.207 0.000 0.260 172 N C -2.543 173.263 175.510 0.494 0.000 1.236 172 N CA -1.604 51.687 53.050 0.400 0.000 0.938 172 N CB 0.883 39.559 38.487 0.315 0.000 1.128 172 N HN 0.302 nan 8.380 nan 0.000 0.448 173 P HA 0.045 nan 4.420 nan 0.000 0.235 173 P C -0.134 177.322 177.300 0.261 0.000 1.765 173 P CA -0.207 62.822 63.100 -0.117 0.000 1.034 173 P CB -0.241 30.995 31.700 -0.773 0.000 1.984 174 D N 0.363 120.932 120.400 0.282 0.000 2.154 174 D HA -0.240 4.276 4.640 -0.207 0.000 0.190 174 D C 1.519 177.838 176.300 0.030 0.000 1.003 174 D CA 1.729 55.823 54.000 0.157 0.000 0.849 174 D CB -1.330 39.519 40.800 0.082 0.000 0.942 174 D HN 0.128 nan 8.370 nan 0.000 0.446 175 S N -0.844 114.733 115.700 -0.204 0.000 2.383 175 S HA -0.125 4.221 4.470 -0.207 0.000 0.229 175 S C 1.502 175.696 174.600 -0.677 0.000 1.030 175 S CA 1.222 58.871 58.200 -0.917 0.000 1.002 175 S CB -0.416 61.624 63.200 -1.934 0.000 0.829 175 S HN 0.482 nan 8.310 nan 0.000 0.467 176 W N 1.238 122.554 121.300 0.026 0.000 3.107 176 W HA 0.216 4.751 4.660 -0.209 0.000 0.293 176 W C 1.328 178.059 176.519 0.353 0.000 1.239 176 W CA -0.476 57.059 57.345 0.317 0.000 1.653 176 W CB -0.343 29.242 29.460 0.208 0.000 1.068 176 W HN 0.226 nan 8.180 nan 0.000 0.615 177 E N 0.878 121.369 120.200 0.485 0.000 2.675 177 E HA -0.312 3.914 4.350 -0.207 0.000 0.244 177 E C 2.148 179.073 176.600 0.541 0.000 0.956 177 E CA 2.470 59.191 56.400 0.534 0.000 1.237 177 E CB -1.471 28.453 29.700 0.374 0.000 1.217 177 E HN 0.313 nan 8.360 nan 0.000 0.503 178 G N -0.155 108.842 108.800 0.328 0.000 2.469 178 G HA2 -0.254 3.582 3.960 -0.207 0.000 0.219 178 G HA3 -0.254 3.582 3.960 -0.207 0.000 0.219 178 G C 1.457 176.381 174.900 0.040 0.000 1.150 178 G CA 1.248 46.416 45.100 0.114 0.000 0.763 178 G HN 0.344 nan 8.290 nan 0.000 0.561 179 W N -0.559 120.865 121.300 0.207 0.000 2.418 179 W HA 0.091 4.624 4.660 -0.211 0.000 0.292 179 W C 2.434 179.012 176.519 0.099 0.000 1.213 179 W CA 0.784 58.202 57.345 0.121 0.000 1.283 179 W CB -0.424 29.157 29.460 0.202 0.000 1.119 179 W HN 0.269 nan 8.180 nan 0.000 0.542 180 H N -1.212 118.005 119.070 0.245 0.000 2.307 180 H HA -0.149 4.283 4.556 -0.207 0.000 0.303 180 H C 1.202 176.414 175.328 -0.192 0.000 1.073 180 H CA 2.025 58.006 56.048 -0.111 0.000 1.338 180 H CB -0.766 28.800 29.762 -0.326 0.000 1.389 180 H HN 0.208 nan 8.280 nan 0.000 0.503 181 W N 0.243 121.717 121.300 0.289 0.000 3.003 181 W HA 0.236 4.772 4.660 -0.207 0.000 0.257 181 W C 2.205 178.878 176.519 0.258 0.000 1.308 181 W CA 0.511 58.011 57.345 0.258 0.000 1.529 181 W CB 0.242 29.879 29.460 0.294 0.000 1.115 181 W HN 0.294 nan 8.180 nan 0.000 0.659 182 G N -0.793 108.202 108.800 0.325 0.000 2.766 182 G HA2 0.117 3.953 3.960 -0.207 0.000 0.201 182 G HA3 0.117 3.953 3.960 -0.207 0.000 0.201 182 G C 1.597 176.532 174.900 0.057 0.000 1.177 182 G CA 0.367 45.597 45.100 0.217 0.000 0.773 182 G HN 0.154 nan 8.290 nan 0.000 0.648 183 G N 1.008 109.746 108.800 -0.104 0.000 2.450 183 G HA2 -0.231 3.605 3.960 -0.207 0.000 0.220 183 G HA3 -0.231 3.605 3.960 -0.207 0.000 0.220 183 G C 1.759 176.627 174.900 -0.052 0.000 1.130 183 G CA 1.237 46.196 45.100 -0.235 0.000 0.760 183 G HN 0.349 nan 8.290 nan 0.000 0.557 184 M N 0.009 119.602 119.600 -0.012 0.000 2.149 184 M HA -0.130 4.226 4.480 -0.207 0.000 0.261 184 M C 2.290 178.488 176.300 -0.170 0.000 1.064 184 M CA 1.388 56.631 55.300 -0.095 0.000 1.102 184 M CB -0.284 32.074 32.600 -0.402 0.000 1.369 184 M HN 0.327 nan 8.290 nan 0.000 0.408 185 H N -1.115 117.944 119.070 -0.018 0.000 2.495 185 H HA -0.100 4.332 4.556 -0.207 0.000 0.287 185 H C 1.907 177.231 175.328 -0.006 0.000 1.033 185 H CA 1.623 57.661 56.048 -0.015 0.000 1.307 185 H CB -0.304 29.450 29.762 -0.014 0.000 1.401 185 H HN 0.536 nan 8.280 nan 0.000 0.555 186 M N 0.057 119.681 119.600 0.039 0.000 2.357 186 M HA -0.052 4.304 4.480 -0.207 0.000 0.266 186 M C 0.881 177.215 176.300 0.057 0.000 1.095 186 M CA 1.052 56.316 55.300 -0.061 0.000 1.156 186 M CB 0.450 32.861 32.600 -0.314 0.000 1.365 186 M HN 0.299 nan 8.290 nan 0.000 0.447 187 W N -0.350 120.893 121.300 -0.095 0.000 2.055 187 W HA 0.618 5.148 4.660 -0.217 0.000 0.293 187 W C 0.238 176.680 176.519 -0.129 0.000 0.886 187 W CA -0.350 56.934 57.345 -0.101 0.000 1.384 187 W CB -1.197 28.229 29.460 -0.056 0.000 1.068 187 W HN 0.429 nan 8.180 nan 0.000 0.513 188 G N 2.076 110.989 108.800 0.188 0.000 2.523 188 G HA2 -0.333 3.503 3.960 -0.207 0.000 0.271 188 G HA3 -0.333 3.503 3.960 -0.207 0.000 0.271 188 G C 0.377 175.138 174.900 -0.231 0.000 1.146 188 G CA 0.846 45.894 45.100 -0.088 0.000 0.961 188 G HN 0.635 nan 8.290 nan 0.000 0.549 189 F N 0.500 119.952 119.950 -0.830 0.000 3.057 189 F HA -0.250 4.151 4.527 -0.210 0.000 0.287 189 F C 2.331 177.403 175.800 -1.213 0.000 0.834 189 F CA 1.643 58.675 58.000 -1.613 0.000 1.147 189 F CB -1.840 36.485 39.000 -1.124 0.000 1.245 189 F HN 1.349 nan 8.300 nan 0.000 0.509 190 S N 0.056 115.406 115.700 -0.582 0.000 2.374 190 S HA -0.282 4.064 4.470 -0.207 0.000 0.227 190 S C 1.593 176.101 174.600 -0.152 0.000 1.037 190 S CA 1.627 59.660 58.200 -0.278 0.000 1.024 190 S CB -1.030 62.105 63.200 -0.109 0.000 0.861 190 S HN 0.727 nan 8.310 nan 0.000 0.456 191 W N 1.493 122.840 121.300 0.078 0.000 2.632 191 W HA 0.239 4.773 4.660 -0.210 0.000 0.248 191 W C 1.716 178.345 176.519 0.184 0.000 1.259 191 W CA 0.226 57.679 57.345 0.179 0.000 1.288 191 W CB -0.325 29.217 29.460 0.137 0.000 1.136 191 W HN 0.135 nan 8.180 nan 0.000 0.640 192 R N 0.594 120.835 120.500 -0.431 0.000 2.565 192 R HA 0.260 4.476 4.340 -0.207 0.000 0.347 192 R C 0.599 176.682 176.300 -0.361 0.000 1.010 192 R CA -0.217 55.693 56.100 -0.318 0.000 1.126 192 R CB -0.090 29.928 30.300 -0.471 0.000 1.331 192 R HN 0.176 nan 8.270 nan 0.000 0.552 193 L N 0.341 121.301 121.223 -0.438 0.000 3.737 193 L HA -0.321 3.895 4.340 -0.207 0.000 0.418 193 L C 0.792 177.548 176.870 -0.190 0.000 1.216 193 L CA 0.836 55.357 54.840 -0.531 0.000 0.915 193 L CB -1.817 39.495 42.059 -1.245 0.000 1.834 193 L HN 0.667 nan 8.230 nan 0.000 0.943 194 G N -2.355 106.376 108.800 -0.115 0.000 2.232 194 G HA2 -0.237 3.599 3.960 -0.207 0.000 0.226 194 G HA3 -0.237 3.599 3.960 -0.207 0.000 0.226 194 G C 0.261 175.281 174.900 0.200 0.000 0.996 194 G CA 0.174 45.399 45.100 0.208 0.000 0.626 194 G HN 0.378 nan 8.290 nan 0.000 0.509 195 N N 2.338 120.922 118.700 -0.194 0.000 2.513 195 N HA 0.514 5.130 4.740 -0.207 0.000 0.274 195 N C -2.348 172.550 175.510 -1.020 0.000 1.189 195 N CA -1.064 51.642 53.050 -0.573 0.000 0.975 195 N CB 1.397 39.534 38.487 -0.584 0.000 1.157 195 N HN 0.274 nan 8.380 nan 0.000 0.465 196 P HA 0.158 nan 4.420 nan 0.000 0.282 196 P C -0.429 176.324 177.300 -0.911 0.000 1.259 196 P CA -0.420 61.712 63.100 -1.613 0.000 0.826 196 P CB 1.101 32.248 31.700 -0.921 0.000 1.064 197 E N 1.401 121.237 120.200 -0.606 0.000 2.410 197 E HA 0.054 4.280 4.350 -0.207 0.000 0.255 197 E C 0.221 176.670 176.600 -0.251 0.000 1.194 197 E CA -0.422 55.849 56.400 -0.215 0.000 0.955 197 E CB 0.172 30.044 29.700 0.286 0.000 0.988 197 E HN 0.323 nan 8.360 nan 0.000 0.461 198 Q N -0.056 119.528 119.800 -0.360 0.000 2.040 198 Q HA 0.073 4.289 4.340 -0.207 0.000 0.212 198 Q C -0.866 175.015 176.000 -0.199 0.000 0.766 198 Q CA -0.236 55.427 55.803 -0.233 0.000 0.967 198 Q CB 0.308 28.908 28.738 -0.230 0.000 1.202 198 Q HN 0.544 nan 8.270 nan 0.000 0.446 199 Y N 2.485 122.706 120.300 -0.131 0.000 2.987 199 Y HA -0.188 4.236 4.550 -0.211 0.000 0.339 199 Y C 0.969 176.877 175.900 0.013 0.000 1.272 199 Y CA 0.755 58.780 58.100 -0.125 0.000 1.562 199 Y CB 0.122 38.470 38.460 -0.187 0.000 1.253 199 Y HN 0.149 nan 8.280 nan 0.000 0.604 200 D N 1.527 122.091 120.400 0.274 0.000 2.792 200 D HA -0.257 4.259 4.640 -0.207 0.000 0.231 200 D C 0.765 177.002 176.300 -0.105 0.000 1.160 200 D CA 0.851 54.914 54.000 0.105 0.000 0.697 200 D CB -0.873 40.022 40.800 0.159 0.000 1.070 200 D HN 0.651 nan 8.370 nan 0.000 0.426 201 L N -0.570 120.494 121.223 -0.265 0.000 2.375 201 L HA -0.047 4.169 4.340 -0.207 0.000 0.215 201 L C 2.394 178.620 176.870 -1.073 0.000 1.108 201 L CA 0.058 54.483 54.840 -0.692 0.000 0.830 201 L CB -0.056 41.397 42.059 -1.011 0.000 0.959 201 L HN 0.133 nan 8.230 nan 0.000 0.457 202 L N 0.583 121.450 121.223 -0.593 0.000 1.994 202 L HA -0.247 3.969 4.340 -0.207 0.000 0.208 202 L C 2.424 179.090 176.870 -0.340 0.000 1.071 202 L CA 2.119 56.742 54.840 -0.361 0.000 0.745 202 L CB -0.497 41.529 42.059 -0.056 0.000 0.892 202 L HN 0.311 nan 8.230 nan 0.000 0.431 203 E N -0.935 119.110 120.200 -0.258 0.000 2.077 203 E HA -0.297 3.929 4.350 -0.207 0.000 0.193 203 E C 1.914 178.395 176.600 -0.199 0.000 0.989 203 E CA 1.505 57.805 56.400 -0.168 0.000 0.800 203 E CB -0.265 29.373 29.700 -0.105 0.000 0.746 203 E HN 0.658 nan 8.360 nan 0.000 0.452 204 D N -0.656 119.603 120.400 -0.234 0.000 2.123 204 D HA -0.125 4.391 4.640 -0.207 0.000 0.196 204 D C 1.901 178.108 176.300 -0.154 0.000 0.992 204 D CA 1.834 55.766 54.000 -0.112 0.000 0.833 204 D CB -0.482 40.274 40.800 -0.073 0.000 0.954 204 D HN 0.305 nan 8.370 nan 0.000 0.455 205 G N 0.044 108.521 108.800 -0.538 0.000 2.402 205 G HA2 -0.173 3.663 3.960 -0.207 0.000 0.216 205 G HA3 -0.173 3.663 3.960 -0.207 0.000 0.216 205 G C 1.703 176.521 174.900 -0.136 0.000 1.162 205 G CA 0.423 45.205 45.100 -0.531 0.000 0.777 205 G HN 0.328 nan 8.290 nan 0.000 0.539 206 L N -0.223 120.909 121.223 -0.151 0.000 2.191 206 L HA -0.041 4.175 4.340 -0.207 0.000 0.212 206 L C 2.862 179.679 176.870 -0.089 0.000 1.103 206 L CA 1.098 55.870 54.840 -0.114 0.000 0.769 206 L CB -0.138 41.798 42.059 -0.205 0.000 0.908 206 L HN 0.199 nan 8.230 nan 0.000 0.438 207 K N -1.561 118.729 120.400 -0.184 0.000 2.166 207 K HA 0.011 4.207 4.320 -0.207 0.000 0.201 207 K C 1.523 177.887 176.600 -0.394 0.000 1.052 207 K CA 0.657 56.737 56.287 -0.344 0.000 0.969 207 K CB 0.229 32.362 32.500 -0.612 0.000 0.761 207 K HN 0.375 nan 8.250 nan 0.000 0.459 208 H N -1.050 118.084 119.070 0.107 0.000 3.046 208 H HA 0.278 4.740 4.556 -0.155 0.000 0.262 208 H C 0.180 175.641 175.328 0.220 0.000 1.044 208 H CA -0.185 55.951 56.048 0.146 0.000 1.209 208 H CB 0.377 30.224 29.762 0.142 0.000 1.507 208 H HN 0.018 nan 8.280 nan 0.000 0.507 209 A N 1.536 124.589 122.820 0.389 0.000 2.511 209 A HA 0.098 4.294 4.320 -0.207 0.000 0.242 209 A C 0.780 178.508 177.584 0.240 0.000 1.069 209 A CA 0.256 52.552 52.037 0.432 0.000 0.763 209 A CB 0.439 19.664 19.000 0.374 0.000 1.001 209 A HN 0.438 nan 8.150 nan 0.000 0.498 210 E N 0.781 121.099 120.200 0.197 0.000 2.474 210 E HA 0.250 4.476 4.350 -0.207 0.000 0.215 210 E C -0.053 176.595 176.600 0.079 0.000 0.867 210 E CA 0.222 56.689 56.400 0.111 0.000 1.135 210 E CB 0.608 30.361 29.700 0.090 0.000 1.147 210 E HN 0.795 nan 8.360 nan 0.000 0.534 211 M N 1.109 120.769 119.600 0.099 0.000 2.414 211 M HA 0.394 4.750 4.480 -0.207 0.000 0.287 211 M C -2.228 174.098 176.300 0.042 0.000 1.181 211 M CA -0.375 54.955 55.300 0.049 0.000 0.933 211 M CB 2.105 34.703 32.600 -0.002 0.000 1.732 211 M HN -0.140 nan 8.290 nan 0.000 0.486 212 I N 4.371 124.955 120.570 0.024 0.000 2.466 212 I HA 0.445 4.491 4.170 -0.207 0.000 0.289 212 I C -0.972 174.895 176.117 -0.416 0.000 1.026 212 I CA -1.058 60.128 61.300 -0.190 0.000 1.078 212 I CB 2.177 40.031 38.000 -0.243 0.000 1.249 212 I HN 0.402 nan 8.210 nan 0.000 0.429 213 V N 6.794 126.375 119.914 -0.554 0.000 2.318 213 V HA 0.279 4.276 4.120 -0.207 0.000 0.271 213 V C -0.392 175.410 176.094 -0.486 0.000 1.030 213 V CA -0.362 61.638 62.300 -0.499 0.000 0.844 213 V CB 0.476 31.950 31.823 -0.582 0.000 1.015 213 V HN 0.374 nan 8.190 nan 0.000 0.460 214 F N 4.533 124.224 119.950 -0.431 0.000 2.405 214 F HA 0.312 4.725 4.527 -0.191 0.000 0.358 214 F C 0.143 175.916 175.800 -0.046 0.000 1.151 214 F CA -0.221 57.555 58.000 -0.373 0.000 1.161 214 F CB 0.568 38.974 39.000 -0.990 0.000 1.245 214 F HN 0.497 nan 8.300 nan 0.000 0.545 215 W N 3.972 125.380 121.300 0.181 0.000 2.329 215 W HA 0.275 4.806 4.660 -0.216 0.000 0.312 215 W C 0.687 177.432 176.519 0.378 0.000 1.054 215 W CA -1.195 56.353 57.345 0.339 0.000 1.245 215 W CB 1.452 31.207 29.460 0.493 0.000 1.255 215 W HN 0.513 nan 8.180 nan 0.000 0.436 216 S N 3.510 119.547 115.700 0.562 0.000 3.614 216 S HA -0.226 4.120 4.470 -0.207 0.000 0.360 216 S C -0.267 174.499 174.600 0.276 0.000 1.023 216 S CA 1.390 59.754 58.200 0.274 0.000 1.114 216 S CB -1.197 61.941 63.200 -0.102 0.000 0.907 216 S HN 0.524 nan 8.310 nan 0.000 0.470 217 S N 0.862 116.749 115.700 0.313 0.000 2.647 217 S HA 0.569 4.915 4.470 -0.207 0.000 0.300 217 S C -1.359 173.368 174.600 0.212 0.000 1.129 217 S CA -0.524 57.838 58.200 0.270 0.000 1.029 217 S CB 1.583 64.997 63.200 0.356 0.000 1.007 217 S HN 0.408 nan 8.310 nan 0.000 0.484 218 D N 5.355 125.822 120.400 0.111 0.000 2.443 218 D HA 0.392 4.908 4.640 -0.207 0.000 0.281 218 D C -1.983 174.310 176.300 -0.012 0.000 1.210 218 D CA -2.000 52.022 54.000 0.037 0.000 0.875 218 D CB 1.512 42.333 40.800 0.035 0.000 1.125 218 D HN 0.211 nan 8.370 nan 0.000 0.503 219 P HA -0.154 nan 4.420 nan 0.000 0.216 219 P C 1.273 178.527 177.300 -0.077 0.000 1.153 219 P CA 1.025 64.077 63.100 -0.080 0.000 0.858 219 P CB 0.547 32.166 31.700 -0.135 0.000 0.789 220 E N -0.882 119.284 120.200 -0.058 0.000 2.051 220 E HA -0.120 4.106 4.350 -0.207 0.000 0.192 220 E C 2.037 178.643 176.600 0.011 0.000 0.991 220 E CA 1.514 57.938 56.400 0.041 0.000 0.799 220 E CB -1.348 28.384 29.700 0.054 0.000 0.748 220 E HN 0.264 nan 8.360 nan 0.000 0.449 221 T N 2.316 116.864 114.554 -0.011 0.000 2.643 221 T HA -0.082 4.144 4.350 -0.207 0.000 0.264 221 T C 1.620 176.242 174.700 -0.131 0.000 1.045 221 T CA 1.285 63.346 62.100 -0.064 0.000 1.155 221 T CB -0.188 68.688 68.868 0.012 0.000 0.863 221 T HN 0.143 nan 8.240 nan 0.000 0.420 222 N N 1.065 119.704 118.700 -0.102 0.000 2.376 222 N HA -0.051 4.565 4.740 -0.207 0.000 0.177 222 N C 1.329 176.765 175.510 -0.123 0.000 1.024 222 N CA 1.158 54.142 53.050 -0.111 0.000 0.893 222 N CB -0.094 38.342 38.487 -0.086 0.000 0.980 222 N HN 0.561 nan 8.380 nan 0.000 0.439 223 S N -1.305 114.314 115.700 -0.135 0.000 3.358 223 S HA -0.234 4.112 4.470 -0.207 0.000 0.309 223 S C 1.118 175.653 174.600 -0.108 0.000 1.247 223 S CA 1.995 60.106 58.200 -0.148 0.000 0.961 223 S CB -1.994 61.078 63.200 -0.214 0.000 1.074 223 S HN 0.799 nan 8.310 nan 0.000 0.625 224 G N 1.114 109.872 108.800 -0.069 0.000 5.347 224 G HA2 -0.248 3.588 3.960 -0.207 0.000 0.299 224 G HA3 -0.248 3.588 3.960 -0.207 0.000 0.299 224 G C 0.049 174.968 174.900 0.032 0.000 1.492 224 G CA 0.151 45.223 45.100 -0.047 0.000 0.991 224 G HN 1.947 nan 8.290 nan 0.000 0.749 225 I N -1.753 118.782 120.570 -0.059 0.000 2.718 225 I HA 0.358 4.404 4.170 -0.207 0.000 0.287 225 I C 0.487 176.514 176.117 -0.151 0.000 1.645 225 I CA -0.216 60.962 61.300 -0.203 0.000 1.030 225 I CB 0.603 38.448 38.000 -0.258 0.000 1.470 225 I HN 1.129 nan 8.210 nan 0.000 0.455 226 Y N 3.305 123.629 120.300 0.039 0.000 4.705 226 Y HA -0.318 4.109 4.550 -0.206 0.000 0.226 226 Y C 1.046 176.954 175.900 0.014 0.000 1.039 226 Y CA 0.749 58.826 58.100 -0.039 0.000 1.968 226 Y CB -1.695 36.695 38.460 -0.116 0.000 1.614 226 Y HN 0.643 nan 8.280 nan 0.000 0.619 227 A N 0.186 123.050 122.820 0.073 0.000 2.610 227 A HA 0.595 4.791 4.320 -0.207 0.000 0.286 227 A C 1.683 179.278 177.584 0.017 0.000 1.306 227 A CA 0.770 52.807 52.037 0.001 0.000 0.942 227 A CB -0.726 18.172 19.000 -0.169 0.000 1.112 227 A HN 1.155 nan 8.150 nan 0.000 0.527 228 G N 0.569 109.334 108.800 -0.059 0.000 2.702 228 G HA2 -0.362 3.474 3.960 -0.207 0.000 0.342 228 G HA3 -0.362 3.474 3.960 -0.207 0.000 0.342 228 G C 0.237 174.763 174.900 -0.624 0.000 1.258 228 G CA 1.395 46.309 45.100 -0.309 0.000 0.990 228 G HN 0.767 nan 8.290 nan 0.000 0.548 229 F N 1.527 121.471 119.950 -0.010 0.000 2.749 229 F HA 0.389 4.792 4.527 -0.208 0.000 0.380 229 F C 1.548 177.324 175.800 -0.041 0.000 1.365 229 F CA -0.114 57.854 58.000 -0.053 0.000 1.186 229 F CB 1.108 40.060 39.000 -0.080 0.000 1.080 229 F HN 0.239 nan 8.300 nan 0.000 0.513 230 E N 0.165 120.412 120.200 0.078 0.000 2.110 230 E HA -0.163 4.063 4.350 -0.207 0.000 0.193 230 E C 2.168 178.770 176.600 0.003 0.000 0.988 230 E CA 1.619 58.054 56.400 0.058 0.000 0.804 230 E CB -0.124 29.581 29.700 0.008 0.000 0.745 230 E HN 0.414 nan 8.360 nan 0.000 0.458 231 S N 0.764 116.445 115.700 -0.031 0.000 2.593 231 S HA -0.015 4.331 4.470 -0.207 0.000 0.217 231 S C 1.551 176.080 174.600 -0.118 0.000 0.966 231 S CA 0.179 58.332 58.200 -0.078 0.000 0.914 231 S CB -0.124 63.017 63.200 -0.098 0.000 0.776 231 S HN 0.132 nan 8.310 nan 0.000 0.523 232 N N 2.339 120.995 118.700 -0.074 0.000 2.104 232 N HA -0.137 4.479 4.740 -0.207 0.000 0.190 232 N C 1.599 176.993 175.510 -0.194 0.000 1.024 232 N CA 1.702 54.692 53.050 -0.101 0.000 0.853 232 N CB -0.387 38.067 38.487 -0.054 0.000 1.008 232 N HN 0.628 nan 8.380 nan 0.000 0.424 233 I N 0.693 121.086 120.570 -0.294 0.000 2.546 233 I HA -0.146 3.900 4.170 -0.207 0.000 0.255 233 I C 2.225 177.795 176.117 -0.911 0.000 1.163 233 I CA 0.526 61.504 61.300 -0.536 0.000 1.457 233 I CB -0.007 37.641 38.000 -0.587 0.000 1.092 233 I HN 0.134 nan 8.210 nan 0.000 0.434 234 R N 0.266 120.360 120.500 -0.676 0.000 2.075 234 R HA -0.114 4.102 4.340 -0.207 0.000 0.232 234 R C 2.324 178.582 176.300 -0.071 0.000 1.126 234 R CA 1.230 57.085 56.100 -0.409 0.000 0.963 234 R CB -0.364 29.876 30.300 -0.099 0.000 0.858 234 R HN 0.323 nan 8.270 nan 0.000 0.435 235 R N 0.346 120.800 120.500 -0.075 0.000 2.148 235 R HA -0.130 4.086 4.340 -0.207 0.000 0.227 235 R C 2.280 178.717 176.300 0.229 0.000 1.103 235 R CA 1.095 57.246 56.100 0.085 0.000 0.983 235 R CB -0.067 30.159 30.300 -0.123 0.000 0.874 235 R HN 0.131 nan 8.270 nan 0.000 0.451 236 Q N -0.001 119.829 119.800 0.051 0.000 2.079 236 Q HA -0.158 4.058 4.340 -0.207 0.000 0.200 236 Q C 1.441 177.592 176.000 0.251 0.000 0.974 236 Q CA 1.496 57.362 55.803 0.105 0.000 0.840 236 Q CB -0.078 28.648 28.738 -0.020 0.000 0.898 236 Q HN 0.275 nan 8.270 nan 0.000 0.430 237 W N 0.448 121.824 121.300 0.126 0.000 2.354 237 W HA -0.109 4.422 4.660 -0.214 0.000 0.315 237 W C 1.993 178.544 176.519 0.053 0.000 1.206 237 W CA 0.771 58.167 57.345 0.085 0.000 1.290 237 W CB -1.168 28.182 29.460 -0.184 0.000 1.152 237 W HN 0.233 nan 8.180 nan 0.000 0.489 238 L N 0.280 121.700 121.223 0.328 0.000 2.012 238 L HA -0.255 3.961 4.340 -0.207 0.000 0.210 238 L C 2.570 179.527 176.870 0.144 0.000 1.073 238 L CA 1.861 56.853 54.840 0.254 0.000 0.748 238 L CB -1.058 41.241 42.059 0.399 0.000 0.891 238 L HN -0.051 nan 8.230 nan 0.000 0.431 239 K N 0.194 120.701 120.400 0.178 0.000 2.044 239 K HA -0.230 3.966 4.320 -0.207 0.000 0.210 239 K C 1.589 178.205 176.600 0.026 0.000 1.049 239 K CA 2.033 58.303 56.287 -0.028 0.000 0.927 239 K CB -0.074 32.525 32.500 0.164 0.000 0.713 239 K HN 0.283 nan 8.250 nan 0.000 0.443 240 D N 0.576 121.058 120.400 0.136 0.000 2.312 240 D HA -0.087 4.429 4.640 -0.207 0.000 0.211 240 D C 1.583 177.961 176.300 0.129 0.000 0.964 240 D CA 0.670 54.753 54.000 0.139 0.000 0.877 240 D CB 0.139 41.062 40.800 0.204 0.000 0.924 240 D HN 0.300 nan 8.370 nan 0.000 0.515 241 L N -0.514 120.790 121.223 0.134 0.000 2.591 241 L HA 0.138 4.354 4.340 -0.207 0.000 0.228 241 L C 1.443 178.350 176.870 0.061 0.000 1.133 241 L CA 0.360 55.273 54.840 0.121 0.000 0.880 241 L CB 0.079 42.221 42.059 0.138 0.000 1.033 241 L HN 0.109 nan 8.230 nan 0.000 0.450 242 G N -0.165 108.644 108.800 0.016 0.000 2.157 242 G HA2 -0.235 3.601 3.960 -0.207 0.000 0.239 242 G HA3 -0.235 3.601 3.960 -0.207 0.000 0.239 242 G C 0.213 175.074 174.900 -0.065 0.000 0.982 242 G CA -0.057 45.032 45.100 -0.019 0.000 0.650 242 G HN 0.070 nan 8.290 nan 0.000 0.527 243 V N 1.950 121.800 119.914 -0.107 0.000 2.521 243 V HA 0.293 4.289 4.120 -0.207 0.000 0.286 243 V C 0.397 176.260 176.094 -0.384 0.000 1.034 243 V CA -0.391 61.822 62.300 -0.145 0.000 1.045 243 V CB 1.152 32.949 31.823 -0.043 0.000 0.974 243 V HN 0.286 nan 8.190 nan 0.000 0.480 244 D N 4.251 124.530 120.400 -0.201 0.000 2.302 244 D HA 0.351 4.868 4.640 -0.207 0.000 0.248 244 D C -0.447 175.831 176.300 -0.035 0.000 1.094 244 D CA 0.289 54.184 54.000 -0.174 0.000 0.897 244 D CB 1.026 41.810 40.800 -0.027 0.000 1.200 244 D HN 0.390 nan 8.370 nan 0.000 0.429 245 F N 0.935 120.972 119.950 0.145 0.000 2.402 245 F HA 0.339 4.736 4.527 -0.216 0.000 0.355 245 F C 0.071 175.987 175.800 0.193 0.000 1.123 245 F CA -1.018 57.118 58.000 0.227 0.000 1.021 245 F CB 1.587 40.840 39.000 0.423 0.000 1.160 245 F HN -0.141 nan 8.300 nan 0.000 0.451 246 V N 4.404 124.437 119.914 0.199 0.000 2.495 246 V HA 0.401 4.397 4.120 -0.207 0.000 0.298 246 V C -0.756 175.278 176.094 -0.101 0.000 1.031 246 V CA -0.841 61.482 62.300 0.039 0.000 0.871 246 V CB 1.840 33.554 31.823 -0.181 0.000 0.988 246 V HN 0.442 nan 8.190 nan 0.000 0.432 247 F N 4.731 124.688 119.950 0.011 0.000 2.449 247 F HA 0.617 5.025 4.527 -0.198 0.000 0.342 247 F C 0.104 175.918 175.800 0.024 0.000 1.127 247 F CA -0.670 57.378 58.000 0.081 0.000 0.975 247 F CB 1.585 40.643 39.000 0.095 0.000 1.146 247 F HN 0.231 nan 8.300 nan 0.000 0.444 248 I N 3.847 124.444 120.570 0.045 0.000 2.359 248 I HA 0.348 4.394 4.170 -0.207 0.000 0.284 248 I C -1.044 175.152 176.117 0.133 0.000 1.018 248 I CA -0.229 61.020 61.300 -0.087 0.000 1.173 248 I CB 1.118 38.691 38.000 -0.712 0.000 1.326 248 I HN 0.464 nan 8.210 nan 0.000 0.462 249 D N 8.087 128.658 120.400 0.285 0.000 2.878 249 D HA 0.215 4.731 4.640 -0.207 0.000 0.211 249 D C -2.396 174.147 176.300 0.404 0.000 1.271 249 D CA -1.475 52.726 54.000 0.335 0.000 0.845 249 D CB 3.183 44.190 40.800 0.344 0.000 1.679 249 D HN 0.015 nan 8.370 nan 0.000 0.536 250 P HA -0.105 nan 4.420 nan 0.000 0.217 250 P C -0.037 177.531 177.300 0.446 0.000 1.148 250 P CA 1.148 64.405 63.100 0.262 0.000 0.828 250 P CB 0.008 31.817 31.700 0.182 0.000 0.783 251 H N -0.896 118.346 119.070 0.287 0.000 2.459 251 H HA 0.335 4.767 4.556 -0.206 0.000 0.332 251 H C -0.319 174.983 175.328 -0.044 0.000 1.094 251 H CA -1.119 54.992 56.048 0.105 0.000 1.224 251 H CB 0.737 30.409 29.762 -0.151 0.000 1.449 251 H HN -0.161 nan 8.280 nan 0.000 0.484 252 M N 6.157 125.234 119.600 -0.870 0.000 2.869 252 M HA -0.025 4.331 4.480 -0.207 0.000 0.299 252 M C -0.357 175.104 176.300 -1.398 0.000 1.508 252 M CA -0.323 54.036 55.300 -1.568 0.000 1.551 252 M CB -0.825 30.589 32.600 -1.976 0.000 1.384 252 M HN 0.667 nan 8.290 nan 0.000 0.491 253 N N 1.965 120.058 118.700 -1.011 0.000 2.260 253 N HA -0.076 4.540 4.740 -0.207 0.000 0.230 253 N C 0.633 175.673 175.510 -0.784 0.000 1.323 253 N CA 0.212 52.742 53.050 -0.867 0.000 0.897 253 N CB 0.285 38.562 38.487 -0.348 0.000 1.146 253 N HN 0.433 nan 8.380 nan 0.000 0.460 254 H N -1.098 117.775 119.070 -0.328 0.000 2.421 254 H HA -0.064 4.368 4.556 -0.207 0.000 0.298 254 H C 1.256 176.373 175.328 -0.352 0.000 1.087 254 H CA 1.880 57.756 56.048 -0.287 0.000 1.330 254 H CB -0.541 29.123 29.762 -0.163 0.000 1.388 254 H HN 0.642 nan 8.280 nan 0.000 0.526 255 T N 0.807 115.172 114.554 -0.315 0.000 2.812 255 T HA -0.013 4.213 4.350 -0.207 0.000 0.264 255 T C 2.389 176.576 174.700 -0.856 0.000 1.042 255 T CA 1.072 62.905 62.100 -0.445 0.000 1.140 255 T CB -0.303 68.354 68.868 -0.352 0.000 0.870 255 T HN 0.437 nan 8.240 nan 0.000 0.445 256 A N 1.969 124.037 122.820 -1.253 0.000 1.933 256 A HA -0.103 4.093 4.320 -0.207 0.000 0.218 256 A C 2.344 179.444 177.584 -0.805 0.000 1.175 256 A CA 1.233 52.346 52.037 -1.541 0.000 0.628 256 A CB -0.484 17.740 19.000 -1.294 0.000 0.814 256 A HN 0.404 nan 8.150 nan 0.000 0.444 257 R N -1.353 118.771 120.500 -0.625 0.000 2.193 257 R HA -0.059 4.157 4.340 -0.207 0.000 0.229 257 R C 1.913 178.037 176.300 -0.293 0.000 1.110 257 R CA 1.286 57.134 56.100 -0.420 0.000 0.988 257 R CB -0.320 29.781 30.300 -0.331 0.000 0.871 257 R HN 0.514 nan 8.270 nan 0.000 0.458 258 L N -0.283 120.757 121.223 -0.305 0.000 2.200 258 L HA -0.003 4.213 4.340 -0.207 0.000 0.200 258 L C 1.468 178.251 176.870 -0.145 0.000 1.072 258 L CA 1.113 55.833 54.840 -0.200 0.000 0.787 258 L CB 0.644 42.593 42.059 -0.184 0.000 0.957 258 L HN 0.010 nan 8.230 nan 0.000 0.459 259 V N -3.470 116.338 119.914 -0.177 0.000 3.276 259 V HA 0.618 4.614 4.120 -0.207 0.000 0.319 259 V C 0.695 176.893 176.094 0.174 0.000 1.476 259 V CA -0.220 62.108 62.300 0.047 0.000 1.097 259 V CB -0.728 31.222 31.823 0.211 0.000 0.988 259 V HN 0.223 nan 8.190 nan 0.000 0.473 260 A N 0.669 123.436 122.820 -0.087 0.000 2.511 260 A HA 0.363 4.559 4.320 -0.207 0.000 0.242 260 A C 0.929 178.626 177.584 0.188 0.000 1.069 260 A CA 0.574 52.672 52.037 0.101 0.000 0.763 260 A CB 0.069 18.953 19.000 -0.194 0.000 1.001 260 A HN 0.450 nan 8.150 nan 0.000 0.498 261 D N 0.104 120.675 120.400 0.286 0.000 2.301 261 D HA 0.116 4.632 4.640 -0.207 0.000 0.206 261 D C 0.238 176.636 176.300 0.164 0.000 0.979 261 D CA 1.132 55.236 54.000 0.173 0.000 0.874 261 D CB 0.400 41.283 40.800 0.138 0.000 0.968 261 D HN 0.494 nan 8.370 nan 0.000 0.510 262 K N -0.435 120.090 120.400 0.208 0.000 2.572 262 K HA 0.271 4.467 4.320 -0.207 0.000 0.263 262 K C -2.370 174.384 176.600 0.256 0.000 0.932 262 K CA -0.708 55.695 56.287 0.193 0.000 0.838 262 K CB 1.558 34.124 32.500 0.110 0.000 1.366 262 K HN -0.119 nan 8.250 nan 0.000 0.425 263 W N 6.123 127.475 121.300 0.086 0.000 2.785 263 W HA 0.677 5.211 4.660 -0.210 0.000 0.333 263 W C -1.845 174.861 176.519 0.312 0.000 1.062 263 W CA -0.996 56.410 57.345 0.101 0.000 1.233 263 W CB 0.986 30.471 29.460 0.041 0.000 1.413 263 W HN 0.306 nan 8.180 nan 0.000 0.489 264 F N 4.088 123.805 119.950 -0.388 0.000 2.495 264 F HA 0.410 4.815 4.527 -0.203 0.000 0.327 264 F C 0.264 175.566 175.800 -0.830 0.000 1.103 264 F CA -1.806 55.866 58.000 -0.547 0.000 0.949 264 F CB 1.892 40.721 39.000 -0.284 0.000 1.142 264 F HN 0.274 nan 8.300 nan 0.000 0.457 265 S N 5.844 121.140 115.700 -0.675 0.000 2.328 265 S HA 0.415 4.761 4.470 -0.207 0.000 0.204 265 S C -2.752 171.731 174.600 -0.196 0.000 1.475 265 S CA -1.515 56.404 58.200 -0.469 0.000 1.148 265 S CB 0.041 62.842 63.200 -0.666 0.000 1.077 265 S HN 0.249 nan 8.310 nan 0.000 0.479 266 P HA 0.195 nan 4.420 nan 0.000 0.275 266 P C -0.543 176.755 177.300 -0.003 0.000 1.227 266 P CA -0.424 62.664 63.100 -0.020 0.000 0.781 266 P CB 0.650 32.403 31.700 0.090 0.000 0.906 267 K N 2.537 122.917 120.400 -0.033 0.000 2.440 267 K HA 0.072 4.269 4.320 -0.207 0.000 0.270 267 K C 0.970 177.554 176.600 -0.027 0.000 0.980 267 K CA -0.228 56.040 56.287 -0.033 0.000 0.953 267 K CB -0.020 32.446 32.500 -0.056 0.000 0.925 267 K HN 0.523 nan 8.250 nan 0.000 0.497 268 I N -1.346 119.201 120.570 -0.038 0.000 2.815 268 I HA 0.038 4.084 4.170 -0.207 0.000 0.291 268 I C 0.990 176.996 176.117 -0.185 0.000 1.209 268 I CA 0.495 61.746 61.300 -0.082 0.000 1.431 268 I CB -0.049 37.911 38.000 -0.065 0.000 1.351 268 I HN 0.847 nan 8.210 nan 0.000 0.585 269 G N 3.456 111.982 108.800 -0.457 0.000 2.179 269 G HA2 -0.298 3.538 3.960 -0.207 0.000 0.257 269 G HA3 -0.298 3.538 3.960 -0.207 0.000 0.257 269 G C 0.515 175.192 174.900 -0.373 0.000 1.010 269 G CA 0.623 45.209 45.100 -0.858 0.000 0.736 269 G HN 1.395 nan 8.290 nan 0.000 0.513 270 T N -3.835 110.659 114.554 -0.100 0.000 3.145 270 T HA 0.359 4.585 4.350 -0.207 0.000 0.281 270 T C 1.125 176.083 174.700 0.431 0.000 1.003 270 T CA 0.887 63.115 62.100 0.213 0.000 0.901 270 T CB 0.402 69.320 68.868 0.083 0.000 1.112 270 T HN 0.106 nan 8.240 nan 0.000 0.535 271 D N 2.337 123.114 120.400 0.627 0.000 2.123 271 D HA -0.183 4.333 4.640 -0.207 0.000 0.196 271 D C 2.044 178.882 176.300 0.897 0.000 0.992 271 D CA 1.621 56.128 54.000 0.846 0.000 0.833 271 D CB -0.177 41.191 40.800 0.947 0.000 0.954 271 D HN 0.671 nan 8.370 nan 0.000 0.455 272 H N 0.151 119.634 119.070 0.688 0.000 2.543 272 H HA 0.180 4.612 4.556 -0.208 0.000 0.286 272 H C 1.751 177.579 175.328 0.833 0.000 1.037 272 H CA 1.096 57.538 56.048 0.657 0.000 1.250 272 H CB -0.687 29.486 29.762 0.686 0.000 1.373 272 H HN 0.159 nan 8.280 nan 0.000 0.580 273 A N 1.796 124.922 122.820 0.510 0.000 1.929 273 A HA 0.054 4.250 4.320 -0.207 0.000 0.216 273 A C 2.691 180.462 177.584 0.312 0.000 1.176 273 A CA 0.804 52.925 52.037 0.140 0.000 0.628 273 A CB -0.575 18.152 19.000 -0.455 0.000 0.816 273 A HN 0.355 nan 8.150 nan 0.000 0.444 274 L N 0.291 121.750 121.223 0.393 0.000 2.072 274 L HA -0.131 4.085 4.340 -0.207 0.000 0.205 274 L C 3.027 180.182 176.870 0.475 0.000 1.079 274 L CA 1.585 56.672 54.840 0.412 0.000 0.752 274 L CB -0.712 41.651 42.059 0.506 0.000 0.906 274 L HN 0.605 nan 8.230 nan 0.000 0.436 275 S N -0.138 115.886 115.700 0.539 0.000 2.382 275 S HA -0.177 4.169 4.470 -0.207 0.000 0.228 275 S C 1.925 176.593 174.600 0.113 0.000 1.027 275 S CA 0.995 59.347 58.200 0.252 0.000 0.991 275 S CB -0.827 62.372 63.200 -0.001 0.000 0.823 275 S HN 0.292 nan 8.310 nan 0.000 0.469 276 F N 2.199 122.320 119.950 0.285 0.000 2.186 276 F HA 0.144 4.549 4.527 -0.202 0.000 0.299 276 F C 2.871 178.702 175.800 0.051 0.000 1.090 276 F CA 0.814 58.910 58.000 0.161 0.000 1.307 276 F CB -0.463 38.634 39.000 0.161 0.000 1.019 276 F HN 0.326 nan 8.300 nan 0.000 0.489 277 A N -0.017 122.989 122.820 0.310 0.000 1.968 277 A HA -0.089 4.107 4.320 -0.207 0.000 0.217 277 A C 2.129 179.752 177.584 0.066 0.000 1.169 277 A CA 1.177 53.324 52.037 0.183 0.000 0.638 277 A CB -0.878 18.238 19.000 0.192 0.000 0.812 277 A HN 0.409 nan 8.150 nan 0.000 0.446 278 I N -0.469 120.065 120.570 -0.061 0.000 2.286 278 I HA -0.213 3.833 4.170 -0.207 0.000 0.245 278 I C 2.923 178.568 176.117 -0.786 0.000 1.104 278 I CA 0.924 61.971 61.300 -0.423 0.000 1.397 278 I CB -0.248 37.447 38.000 -0.507 0.000 1.072 278 I HN 0.349 nan 8.210 nan 0.000 0.417 279 A N 0.203 122.743 122.820 -0.468 0.000 1.930 279 A HA -0.280 3.916 4.320 -0.207 0.000 0.217 279 A C 2.277 179.791 177.584 -0.116 0.000 1.175 279 A CA 1.398 53.273 52.037 -0.270 0.000 0.627 279 A CB -1.002 18.022 19.000 0.039 0.000 0.815 279 A HN 0.523 nan 8.150 nan 0.000 0.443 280 Y N 1.417 121.605 120.300 -0.188 0.000 2.128 280 Y HA -0.229 4.197 4.550 -0.207 0.000 0.284 280 Y C 2.585 178.442 175.900 -0.072 0.000 1.154 280 Y CA 2.445 60.456 58.100 -0.148 0.000 1.149 280 Y CB -0.746 37.625 38.460 -0.149 0.000 0.976 280 Y HN 0.307 nan 8.280 nan 0.000 0.505 281 T N -0.096 114.442 114.554 -0.028 0.000 2.746 281 T HA -0.213 4.013 4.350 -0.207 0.000 0.267 281 T C 1.422 176.186 174.700 0.106 0.000 1.039 281 T CA 1.662 63.755 62.100 -0.013 0.000 1.142 281 T CB -0.523 68.377 68.868 0.053 0.000 0.866 281 T HN 0.481 nan 8.240 nan 0.000 0.444 282 W N 1.364 122.651 121.300 -0.022 0.000 2.363 282 W HA 0.147 4.696 4.660 -0.185 0.000 0.296 282 W C 2.061 178.610 176.519 0.050 0.000 1.212 282 W CA -0.068 57.293 57.345 0.027 0.000 1.260 282 W CB -1.400 28.054 29.460 -0.010 0.000 1.131 282 W HN 0.281 nan 8.180 nan 0.000 0.530 283 L N 0.161 121.459 121.223 0.124 0.000 2.027 283 L HA -0.189 4.027 4.340 -0.207 0.000 0.206 283 L C 2.580 179.454 176.870 0.006 0.000 1.074 283 L CA 1.169 56.047 54.840 0.062 0.000 0.745 283 L CB -0.825 41.174 42.059 -0.099 0.000 0.898 283 L HN -0.214 nan 8.230 nan 0.000 0.433 284 K N 0.373 120.662 120.400 -0.185 0.000 2.211 284 K HA -0.128 4.068 4.320 -0.207 0.000 0.203 284 K C 1.467 178.043 176.600 -0.039 0.000 1.050 284 K CA 1.247 57.415 56.287 -0.198 0.000 0.945 284 K CB -0.041 32.215 32.500 -0.406 0.000 0.732 284 K HN 0.443 nan 8.250 nan 0.000 0.451 285 E N 0.349 120.576 120.200 0.044 0.000 2.501 285 E HA 0.006 4.232 4.350 -0.207 0.000 0.201 285 E C -0.715 175.950 176.600 0.108 0.000 1.016 285 E CA -0.179 56.270 56.400 0.083 0.000 0.920 285 E CB 0.462 30.232 29.700 0.115 0.000 1.023 285 E HN 0.129 nan 8.360 nan 0.000 0.474 286 D N 1.091 121.586 120.400 0.158 0.000 2.811 286 D HA -0.143 4.373 4.640 -0.207 0.000 0.231 286 D C -0.214 176.141 176.300 0.091 0.000 1.157 286 D CA 1.323 55.404 54.000 0.136 0.000 0.716 286 D CB -1.401 39.416 40.800 0.029 0.000 1.077 286 D HN 0.268 nan 8.370 nan 0.000 0.428 287 S N 0.043 115.859 115.700 0.192 0.000 3.266 287 S HA 0.422 4.768 4.470 -0.207 0.000 0.209 287 S C -0.152 174.402 174.600 -0.078 0.000 1.409 287 S CA -0.698 57.524 58.200 0.036 0.000 1.179 287 S CB -0.258 62.973 63.200 0.052 0.000 1.218 287 S HN 0.395 nan 8.310 nan 0.000 0.514 288 Y N -2.343 117.828 120.300 -0.215 0.000 2.689 288 Y HA 0.614 5.036 4.550 -0.214 0.000 0.333 288 Y C -1.169 174.623 175.900 -0.179 0.000 1.208 288 Y CA -1.569 56.357 58.100 -0.291 0.000 1.055 288 Y CB 0.301 38.653 38.460 -0.180 0.000 1.304 288 Y HN 0.106 nan 8.280 nan 0.000 0.455 289 D N 2.133 122.439 120.400 -0.155 0.000 2.455 289 D HA 0.146 4.662 4.640 -0.207 0.000 0.234 289 D C 0.431 176.612 176.300 -0.200 0.000 1.224 289 D CA 0.261 54.151 54.000 -0.183 0.000 0.999 289 D CB 0.600 41.321 40.800 -0.132 0.000 1.072 289 D HN 0.719 nan 8.370 nan 0.000 0.514 290 K N 1.885 122.014 120.400 -0.452 0.000 2.026 290 K HA -0.187 4.009 4.320 -0.207 0.000 0.208 290 K C 1.486 177.999 176.600 -0.145 0.000 1.048 290 K CA 1.162 57.211 56.287 -0.396 0.000 0.929 290 K CB 0.261 32.507 32.500 -0.423 0.000 0.713 290 K HN 0.253 nan 8.250 nan 0.000 0.439 291 E N 0.338 120.472 120.200 -0.109 0.000 2.070 291 E HA -0.232 3.994 4.350 -0.207 0.000 0.197 291 E C 1.782 178.365 176.600 -0.029 0.000 1.004 291 E CA 1.417 57.780 56.400 -0.062 0.000 0.805 291 E CB -0.528 29.140 29.700 -0.054 0.000 0.744 291 E HN 0.365 nan 8.360 nan 0.000 0.451 292 Y N 0.758 120.983 120.300 -0.125 0.000 2.097 292 Y HA -0.276 4.162 4.550 -0.186 0.000 0.282 292 Y C 2.194 178.032 175.900 -0.104 0.000 1.152 292 Y CA 1.554 59.585 58.100 -0.115 0.000 1.136 292 Y CB -0.235 38.171 38.460 -0.090 0.000 0.975 292 Y HN -0.107 nan 8.280 nan 0.000 0.498 293 V N 0.417 120.427 119.914 0.160 0.000 2.332 293 V HA -0.365 3.631 4.120 -0.207 0.000 0.248 293 V C 2.641 178.680 176.094 -0.092 0.000 1.055 293 V CA 1.809 64.096 62.300 -0.022 0.000 1.038 293 V CB -1.568 30.070 31.823 -0.308 0.000 0.651 293 V HN 0.600 nan 8.190 nan 0.000 0.450 294 A N -0.301 122.473 122.820 -0.076 0.000 1.978 294 A HA -0.120 4.076 4.320 -0.207 0.000 0.220 294 A C 2.290 179.847 177.584 -0.045 0.000 1.170 294 A CA 2.305 54.317 52.037 -0.041 0.000 0.636 294 A CB -0.525 18.454 19.000 -0.036 0.000 0.810 294 A HN 0.608 nan 8.150 nan 0.000 0.448 295 A N -1.132 121.622 122.820 -0.110 0.000 2.044 295 A HA 0.079 4.276 4.320 -0.207 0.000 0.213 295 A C 1.545 179.018 177.584 -0.184 0.000 1.169 295 A CA 0.945 52.892 52.037 -0.150 0.000 0.724 295 A CB -0.026 18.845 19.000 -0.215 0.000 0.840 295 A HN 0.481 nan 8.150 nan 0.000 0.463 296 N N -0.311 118.244 118.700 -0.241 0.000 2.184 296 N HA 0.306 4.922 4.740 -0.207 0.000 0.206 296 N C 0.165 175.778 175.510 0.171 0.000 1.151 296 N CA 0.706 53.658 53.050 -0.164 0.000 0.878 296 N CB 0.673 38.795 38.487 -0.609 0.000 1.014 296 N HN 0.403 nan 8.380 nan 0.000 0.512 297 A N 0.187 123.114 122.820 0.178 0.000 2.320 297 A HA 0.578 4.774 4.320 -0.207 0.000 0.334 297 A C -1.084 176.716 177.584 0.360 0.000 1.147 297 A CA -0.333 51.913 52.037 0.348 0.000 0.820 297 A CB 1.004 20.181 19.000 0.295 0.000 1.218 297 A HN 0.315 nan 8.150 nan 0.000 0.482 298 H N -0.643 118.633 119.070 0.344 0.000 2.609 298 H HA 0.500 4.932 4.556 -0.208 0.000 0.344 298 H C 0.637 176.150 175.328 0.308 0.000 1.040 298 H CA 0.442 56.649 56.048 0.264 0.000 1.216 298 H CB 1.340 31.228 29.762 0.209 0.000 1.529 298 H HN 1.617 nan 8.280 nan 0.000 0.519 299 G N 3.741 112.368 108.800 -0.287 0.000 2.160 299 G HA2 -0.368 3.469 3.960 -0.207 0.000 0.251 299 G HA3 -0.368 3.469 3.960 -0.207 0.000 0.251 299 G C 0.674 175.604 174.900 0.051 0.000 1.008 299 G CA 0.581 45.581 45.100 -0.166 0.000 0.724 299 G HN 0.612 nan 8.290 nan 0.000 0.514 300 F N 0.885 120.782 119.950 -0.088 0.000 2.186 300 F HA 0.115 4.520 4.527 -0.202 0.000 0.299 300 F C 2.359 178.156 175.800 -0.005 0.000 1.090 300 F CA 2.203 60.082 58.000 -0.203 0.000 1.307 300 F CB 0.068 38.916 39.000 -0.252 0.000 1.019 300 F HN 0.262 nan 8.300 nan 0.000 0.489 301 E N 0.599 120.857 120.200 0.096 0.000 2.058 301 E HA -0.232 3.994 4.350 -0.207 0.000 0.194 301 E C 1.967 178.545 176.600 -0.038 0.000 0.997 301 E CA 1.942 58.366 56.400 0.039 0.000 0.801 301 E CB -0.406 29.341 29.700 0.078 0.000 0.746 301 E HN 0.443 nan 8.360 nan 0.000 0.450 302 E N -0.497 119.703 120.200 0.000 0.000 2.077 302 E HA -0.173 4.053 4.350 -0.207 0.000 0.193 302 E C 1.644 178.270 176.600 0.044 0.000 0.989 302 E CA 1.065 57.479 56.400 0.022 0.000 0.800 302 E CB -0.397 29.330 29.700 0.045 0.000 0.746 302 E HN 0.360 nan 8.360 nan 0.000 0.452 303 W N 1.411 122.604 121.300 -0.178 0.000 2.355 303 W HA -0.165 4.369 4.660 -0.209 0.000 0.309 303 W C 2.393 178.789 176.519 -0.204 0.000 1.206 303 W CA 2.201 59.453 57.345 -0.155 0.000 1.284 303 W CB -0.616 28.695 29.460 -0.247 0.000 1.145 303 W HN 0.073 nan 8.180 nan 0.000 0.502 304 A N 0.074 122.647 122.820 -0.411 0.000 1.948 304 A HA -0.265 3.931 4.320 -0.207 0.000 0.220 304 A C 1.756 179.153 177.584 -0.311 0.000 1.177 304 A CA 2.242 53.982 52.037 -0.496 0.000 0.636 304 A CB -1.042 17.698 19.000 -0.433 0.000 0.815 304 A HN 0.346 nan 8.150 nan 0.000 0.449 305 D N -2.071 118.216 120.400 -0.189 0.000 2.178 305 D HA -0.129 4.387 4.640 -0.207 0.000 0.202 305 D C 1.602 177.804 176.300 -0.164 0.000 0.974 305 D CA 1.396 55.316 54.000 -0.134 0.000 0.841 305 D CB -0.261 40.499 40.800 -0.067 0.000 0.953 305 D HN 0.677 nan 8.370 nan 0.000 0.478 306 Y N 1.437 121.559 120.300 -0.298 0.000 2.220 306 Y HA -0.154 4.272 4.550 -0.208 0.000 0.291 306 Y C 2.163 177.784 175.900 -0.464 0.000 1.129 306 Y CA 0.932 58.826 58.100 -0.343 0.000 1.161 306 Y CB -0.271 37.996 38.460 -0.321 0.000 0.997 306 Y HN -0.241 nan 8.280 nan 0.000 0.522 307 V N 0.885 120.464 119.914 -0.559 0.000 2.407 307 V HA -0.317 3.679 4.120 -0.207 0.000 0.248 307 V C 2.278 178.131 176.094 -0.402 0.000 1.055 307 V CA 1.994 63.946 62.300 -0.579 0.000 1.049 307 V CB -0.790 30.673 31.823 -0.600 0.000 0.662 307 V HN 0.435 nan 8.190 nan 0.000 0.455 308 L N 0.393 121.446 121.223 -0.283 0.000 2.552 308 L HA 0.187 4.403 4.340 -0.207 0.000 0.227 308 L C 1.857 178.593 176.870 -0.224 0.000 1.146 308 L CA 0.882 55.651 54.840 -0.118 0.000 0.858 308 L CB -0.745 41.247 42.059 -0.112 0.000 0.969 308 L HN 0.580 nan 8.230 nan 0.000 0.451 309 G N 0.086 108.636 108.800 -0.416 0.000 2.148 309 G HA2 -0.330 3.506 3.960 -0.207 0.000 0.254 309 G HA3 -0.330 3.506 3.960 -0.207 0.000 0.254 309 G C 1.039 175.773 174.900 -0.277 0.000 0.981 309 G CA 0.683 45.517 45.100 -0.443 0.000 0.670 309 G HN 0.377 nan 8.290 nan 0.000 0.528 310 K N -0.248 120.030 120.400 -0.204 0.000 2.026 310 K HA -0.082 4.114 4.320 -0.207 0.000 0.208 310 K C 2.867 179.402 176.600 -0.109 0.000 1.048 310 K CA 2.012 58.221 56.287 -0.129 0.000 0.929 310 K CB -0.358 32.086 32.500 -0.094 0.000 0.713 310 K HN 0.611 nan 8.250 nan 0.000 0.439 311 T N -0.157 114.337 114.554 -0.100 0.000 2.985 311 T HA -0.084 4.142 4.350 -0.207 0.000 0.266 311 T C 1.422 176.092 174.700 -0.051 0.000 1.076 311 T CA 1.296 63.368 62.100 -0.047 0.000 1.135 311 T CB -0.107 68.770 68.868 0.014 0.000 0.890 311 T HN 0.235 nan 8.240 nan 0.000 0.480 312 D N 0.275 120.604 120.400 -0.118 0.000 2.417 312 D HA 0.249 4.765 4.640 -0.207 0.000 0.207 312 D C 1.657 177.862 176.300 -0.159 0.000 1.075 312 D CA 0.582 54.512 54.000 -0.116 0.000 0.851 312 D CB -0.483 40.240 40.800 -0.128 0.000 0.976 312 D HN 0.581 nan 8.370 nan 0.000 0.505 313 G N -0.359 108.326 108.800 -0.192 0.000 2.157 313 G HA2 -0.210 3.626 3.960 -0.207 0.000 0.248 313 G HA3 -0.210 3.626 3.960 -0.207 0.000 0.248 313 G C 0.127 174.886 174.900 -0.235 0.000 0.979 313 G CA 0.393 45.388 45.100 -0.174 0.000 0.650 313 G HN 0.440 nan 8.290 nan 0.000 0.529 314 T N 2.359 116.695 114.554 -0.363 0.000 2.991 314 T HA 0.522 4.748 4.350 -0.207 0.000 0.347 314 T C -2.721 171.574 174.700 -0.677 0.000 1.122 314 T CA -0.962 60.852 62.100 -0.477 0.000 1.062 314 T CB 2.596 71.150 68.868 -0.523 0.000 1.043 314 T HN 0.041 nan 8.240 nan 0.000 0.491 315 P HA 0.097 nan 4.420 nan 0.000 0.265 315 P C -0.023 176.699 177.300 -0.962 0.000 1.193 315 P CA -0.424 62.307 63.100 -0.616 0.000 0.765 315 P CB 0.497 31.955 31.700 -0.403 0.000 0.823 316 K N 2.395 122.136 120.400 -1.099 0.000 2.751 316 K HA 0.123 4.319 4.320 -0.207 0.000 0.252 316 K C 0.573 176.649 176.600 -0.874 0.000 1.277 316 K CA 0.106 55.704 56.287 -1.148 0.000 1.226 316 K CB -1.159 30.791 32.500 -0.916 0.000 1.658 316 K HN 0.483 nan 8.250 nan 0.000 0.303 317 T N -3.208 110.849 114.554 -0.829 0.000 2.813 317 T HA 0.031 4.257 4.350 -0.207 0.000 0.297 317 T C 1.662 176.321 174.700 -0.068 0.000 1.036 317 T CA -0.578 61.183 62.100 -0.565 0.000 1.044 317 T CB 0.863 69.521 68.868 -0.350 0.000 0.993 317 T HN 0.396 nan 8.240 nan 0.000 0.535 318 C N 1.016 120.316 119.300 -0.000 0.000 2.422 318 C HA 0.000 4.336 4.460 -0.207 0.000 0.279 318 C C 2.784 177.766 174.990 -0.013 0.000 1.305 318 C CA 0.605 59.639 59.018 0.028 0.000 1.757 318 C CB -1.476 26.286 27.740 0.037 0.000 1.962 318 C HN 0.987 nan 8.230 nan 0.000 0.499 319 E N -0.291 119.900 120.200 -0.015 0.000 2.072 319 E HA -0.197 4.029 4.350 -0.207 0.000 0.191 319 E C 1.650 178.226 176.600 -0.040 0.000 0.985 319 E CA 1.163 57.542 56.400 -0.036 0.000 0.801 319 E CB -0.361 29.324 29.700 -0.026 0.000 0.750 319 E HN 0.858 nan 8.360 nan 0.000 0.452 320 W N 1.343 122.523 121.300 -0.199 0.000 2.358 320 W HA -0.150 4.384 4.660 -0.209 0.000 0.303 320 W C 2.188 178.576 176.519 -0.217 0.000 1.208 320 W CA 2.114 59.324 57.345 -0.225 0.000 1.274 320 W CB -0.399 28.877 29.460 -0.308 0.000 1.138 320 W HN 0.039 nan 8.180 nan 0.000 0.515 321 A N 0.159 122.811 122.820 -0.280 0.000 1.930 321 A HA -0.225 3.971 4.320 -0.207 0.000 0.217 321 A C 2.023 179.367 177.584 -0.401 0.000 1.175 321 A CA 1.848 53.575 52.037 -0.517 0.000 0.627 321 A CB -1.036 17.899 19.000 -0.108 0.000 0.815 321 A HN 0.560 nan 8.150 nan 0.000 0.443 322 E N -0.235 119.808 120.200 -0.262 0.000 2.051 322 E HA -0.247 3.979 4.350 -0.207 0.000 0.192 322 E C 1.958 178.410 176.600 -0.247 0.000 0.991 322 E CA 1.326 57.590 56.400 -0.226 0.000 0.799 322 E CB -0.187 29.412 29.700 -0.167 0.000 0.748 322 E HN 0.730 nan 8.360 nan 0.000 0.449 323 E N -0.312 119.727 120.200 -0.268 0.000 2.265 323 E HA -0.197 4.029 4.350 -0.207 0.000 0.196 323 E C 1.782 178.205 176.600 -0.295 0.000 0.996 323 E CA 0.859 57.111 56.400 -0.246 0.000 0.832 323 E CB 0.235 29.806 29.700 -0.215 0.000 0.756 323 E HN 0.237 nan 8.360 nan 0.000 0.491 324 E N -0.413 119.530 120.200 -0.429 0.000 2.075 324 E HA -0.069 4.157 4.350 -0.207 0.000 0.190 324 E C 2.167 178.631 176.600 -0.227 0.000 0.969 324 E CA 1.302 57.475 56.400 -0.378 0.000 0.815 324 E CB 0.061 29.378 29.700 -0.638 0.000 0.776 324 E HN 0.251 nan 8.360 nan 0.000 0.457 325 S N -1.414 114.150 115.700 -0.226 0.000 2.483 325 S HA 0.220 4.566 4.470 -0.207 0.000 0.221 325 S C 1.635 176.146 174.600 -0.147 0.000 1.030 325 S CA 0.865 58.982 58.200 -0.139 0.000 0.925 325 S CB 0.808 63.949 63.200 -0.098 0.000 0.795 325 S HN 0.291 nan 8.310 nan 0.000 0.511 326 G N 0.536 109.230 108.800 -0.177 0.000 2.175 326 G HA2 -0.215 3.621 3.960 -0.207 0.000 0.244 326 G HA3 -0.215 3.621 3.960 -0.207 0.000 0.244 326 G C 0.010 174.786 174.900 -0.207 0.000 0.982 326 G CA -0.005 44.993 45.100 -0.169 0.000 0.641 326 G HN 0.704 nan 8.290 nan 0.000 0.527 327 V N 2.338 122.104 119.914 -0.246 0.000 2.461 327 V HA 0.389 4.385 4.120 -0.207 0.000 0.275 327 V C -1.518 174.380 176.094 -0.327 0.000 1.047 327 V CA -1.389 60.699 62.300 -0.353 0.000 0.955 327 V CB 1.327 32.881 31.823 -0.448 0.000 0.988 327 V HN 0.102 nan 8.190 nan 0.000 0.471 328 P HA -0.013 nan 4.420 nan 0.000 0.260 328 P C 0.640 177.812 177.300 -0.213 0.000 1.172 328 P CA 0.441 63.404 63.100 -0.228 0.000 0.760 328 P CB 0.627 32.210 31.700 -0.195 0.000 0.773 329 A N 4.224 126.961 122.820 -0.139 0.000 1.892 329 A HA -0.284 3.912 4.320 -0.207 0.000 0.218 329 A C 2.237 179.789 177.584 -0.052 0.000 1.188 329 A CA 2.174 54.157 52.037 -0.090 0.000 0.631 329 A CB -1.843 17.122 19.000 -0.057 0.000 0.822 329 A HN 0.747 nan 8.150 nan 0.000 0.447 330 C N -0.662 118.613 119.300 -0.042 0.000 2.413 330 C HA -0.108 4.228 4.460 -0.207 0.000 0.276 330 C C 2.275 177.276 174.990 0.017 0.000 1.248 330 C CA 1.173 60.191 59.018 0.000 0.000 1.742 330 C CB -1.616 26.126 27.740 0.003 0.000 2.017 330 C HN 0.662 nan 8.230 nan 0.000 0.481 331 E N 1.244 121.420 120.200 -0.040 0.000 2.106 331 E HA -0.069 4.157 4.350 -0.207 0.000 0.192 331 E C 2.143 178.791 176.600 0.080 0.000 0.984 331 E CA 1.393 57.797 56.400 0.007 0.000 0.806 331 E CB -0.227 29.370 29.700 -0.173 0.000 0.750 331 E HN 0.742 nan 8.360 nan 0.000 0.458 332 I N 0.884 121.415 120.570 -0.065 0.000 2.226 332 I HA -0.264 3.782 4.170 -0.207 0.000 0.245 332 I C 2.754 178.964 176.117 0.155 0.000 1.100 332 I CA 1.061 62.399 61.300 0.063 0.000 1.374 332 I CB -0.258 37.734 38.000 -0.013 0.000 1.057 332 I HN 0.011 nan 8.210 nan 0.000 0.413 333 R N 1.268 121.835 120.500 0.112 0.000 2.092 333 R HA -0.129 4.087 4.340 -0.207 0.000 0.231 333 R C 2.394 178.803 176.300 0.181 0.000 1.119 333 R CA 1.383 57.565 56.100 0.136 0.000 0.970 333 R CB -0.194 30.171 30.300 0.109 0.000 0.864 333 R HN 0.343 nan 8.270 nan 0.000 0.440 334 A N 1.131 124.059 122.820 0.180 0.000 1.902 334 A HA -0.171 4.025 4.320 -0.207 0.000 0.217 334 A C 2.014 179.752 177.584 0.257 0.000 1.181 334 A CA 1.281 53.436 52.037 0.197 0.000 0.623 334 A CB -0.579 18.528 19.000 0.178 0.000 0.818 334 A HN 0.394 nan 8.150 nan 0.000 0.443 335 L N -0.297 121.115 121.223 0.315 0.000 2.056 335 L HA -0.011 4.205 4.340 -0.207 0.000 0.207 335 L C 2.627 179.786 176.870 0.481 0.000 1.078 335 L CA 2.182 57.246 54.840 0.373 0.000 0.749 335 L CB -0.802 41.508 42.059 0.418 0.000 0.901 335 L HN 0.324 nan 8.230 nan 0.000 0.433 336 A N -0.341 122.719 122.820 0.402 0.000 1.902 336 A HA -0.218 3.979 4.320 -0.207 0.000 0.217 336 A C 2.439 180.410 177.584 0.644 0.000 1.181 336 A CA 1.851 54.147 52.037 0.431 0.000 0.623 336 A CB -0.538 18.514 19.000 0.086 0.000 0.818 336 A HN 0.510 nan 8.150 nan 0.000 0.443 337 R N -1.344 119.406 120.500 0.417 0.000 2.075 337 R HA -0.133 4.083 4.340 -0.207 0.000 0.232 337 R C 2.499 178.987 176.300 0.313 0.000 1.126 337 R CA 1.615 57.918 56.100 0.339 0.000 0.963 337 R CB -0.232 30.206 30.300 0.231 0.000 0.858 337 R HN 0.628 nan 8.270 nan 0.000 0.435 338 Q N -0.140 119.850 119.800 0.317 0.000 2.123 338 Q HA -0.162 4.054 4.340 -0.207 0.000 0.199 338 Q C 1.619 177.822 176.000 0.338 0.000 0.966 338 Q CA 1.213 57.174 55.803 0.263 0.000 0.845 338 Q CB -0.200 28.668 28.738 0.216 0.000 0.907 338 Q HN 0.383 nan 8.270 nan 0.000 0.439 339 W N 0.485 121.933 121.300 0.246 0.000 2.358 339 W HA -0.088 4.434 4.660 -0.229 0.000 0.303 339 W C 1.855 178.445 176.519 0.119 0.000 1.208 339 W CA 2.000 59.504 57.345 0.266 0.000 1.274 339 W CB -0.832 28.938 29.460 0.517 0.000 1.138 339 W HN 0.276 nan 8.180 nan 0.000 0.515 340 A N 1.128 124.160 122.820 0.353 0.000 1.898 340 A HA -0.215 3.981 4.320 -0.207 0.000 0.216 340 A C 2.010 179.584 177.584 -0.017 0.000 1.181 340 A CA 2.316 54.291 52.037 -0.103 0.000 0.620 340 A CB -0.801 18.073 19.000 -0.209 0.000 0.819 340 A HN 0.446 nan 8.150 nan 0.000 0.442 341 K N -1.567 118.880 120.400 0.077 0.000 2.426 341 K HA 0.137 4.333 4.320 -0.207 0.000 0.193 341 K C 0.006 176.638 176.600 0.053 0.000 1.028 341 K CA 0.144 56.460 56.287 0.049 0.000 1.047 341 K CB 0.257 32.795 32.500 0.063 0.000 0.821 341 K HN 0.049 nan 8.250 nan 0.000 0.513 342 K N 1.313 121.762 120.400 0.082 0.000 2.281 342 K HA 0.253 4.449 4.320 -0.207 0.000 0.242 342 K C -0.853 175.772 176.600 0.041 0.000 0.971 342 K CA -0.965 55.361 56.287 0.065 0.000 0.834 342 K CB 1.210 33.758 32.500 0.079 0.000 1.181 342 K HN -0.062 nan 8.250 nan 0.000 0.435 343 N N 1.656 120.371 118.700 0.025 0.000 2.406 343 N HA 0.086 4.702 4.740 -0.207 0.000 0.269 343 N C -0.897 174.587 175.510 -0.044 0.000 1.210 343 N CA 0.376 53.410 53.050 -0.027 0.000 0.966 343 N CB 0.160 38.666 38.487 0.032 0.000 1.293 343 N HN 0.282 nan 8.380 nan 0.000 0.491 344 T N 2.545 117.031 114.554 -0.113 0.000 2.797 344 T HA 0.356 4.582 4.350 -0.207 0.000 0.279 344 T C -0.329 174.213 174.700 -0.263 0.000 0.991 344 T CA -0.373 61.626 62.100 -0.168 0.000 0.979 344 T CB 0.557 69.237 68.868 -0.314 0.000 0.943 344 T HN 0.182 nan 8.240 nan 0.000 0.444 345 Y N 1.929 122.182 120.300 -0.078 0.000 2.330 345 Y HA 0.532 5.054 4.550 -0.045 0.000 0.336 345 Y C 0.001 175.804 175.900 -0.161 0.000 1.036 345 Y CA -1.329 56.769 58.100 -0.002 0.000 1.125 345 Y CB 1.112 39.667 38.460 0.159 0.000 1.194 345 Y HN 0.423 nan 8.280 nan 0.000 0.469 346 L N 3.917 125.196 121.223 0.092 0.000 2.268 346 L HA 0.612 4.828 4.340 -0.207 0.000 0.289 346 L C 0.059 176.943 176.870 0.023 0.000 1.064 346 L CA -0.490 54.371 54.840 0.036 0.000 0.824 346 L CB 0.190 42.424 42.059 0.292 0.000 1.202 346 L HN 0.699 nan 8.230 nan 0.000 0.433 347 A N 5.604 128.323 122.820 -0.168 0.000 3.015 347 A HA 0.684 4.880 4.320 -0.207 0.000 0.293 347 A C 0.512 178.155 177.584 0.098 0.000 1.572 347 A CA -0.023 51.896 52.037 -0.197 0.000 1.274 347 A CB -0.741 17.841 19.000 -0.697 0.000 1.156 347 A HN 0.944 nan 8.150 nan 0.000 0.562 348 A N 1.746 124.687 122.820 0.202 0.000 2.347 348 A HA 0.626 4.822 4.320 -0.207 0.000 0.287 348 A C 1.070 178.909 177.584 0.425 0.000 1.199 348 A CA 0.531 52.822 52.037 0.423 0.000 0.851 348 A CB -0.658 18.526 19.000 0.307 0.000 1.118 348 A HN 2.554 nan 8.150 nan 0.000 0.525 349 G N 1.523 110.660 108.800 0.561 0.000 2.814 349 G HA2 0.173 4.009 3.960 -0.207 0.000 0.677 349 G HA3 0.173 4.009 3.960 -0.207 0.000 0.677 349 G C 0.803 175.827 174.900 0.206 0.000 1.429 349 G CA -0.096 45.242 45.100 0.398 0.000 0.868 349 G HN 1.746 nan 8.290 nan 0.000 0.553 350 G N -1.143 107.747 108.800 0.150 0.000 2.880 350 G HA2 0.369 4.205 3.960 -0.207 0.000 0.209 350 G HA3 0.369 4.205 3.960 -0.207 0.000 0.209 350 G C 1.538 176.423 174.900 -0.025 0.000 1.157 350 G CA 1.502 46.641 45.100 0.065 0.000 0.779 350 G HN 1.253 nan 8.290 nan 0.000 0.539 351 L N -0.349 120.832 121.223 -0.069 0.000 2.537 351 L HA 0.523 4.739 4.340 -0.207 0.000 0.224 351 L C 1.053 177.726 176.870 -0.329 0.000 1.065 351 L CA 1.322 55.999 54.840 -0.271 0.000 0.860 351 L CB 0.486 42.185 42.059 -0.600 0.000 1.086 351 L HN 0.252 nan 8.230 nan 0.000 0.482 352 G N -0.502 108.132 108.800 -0.277 0.000 2.859 352 G HA2 0.430 4.267 3.960 -0.207 0.000 0.251 352 G HA3 0.430 4.267 3.960 -0.207 0.000 0.251 352 G C 0.253 174.858 174.900 -0.492 0.000 0.978 352 G CA -0.302 44.630 45.100 -0.280 0.000 1.270 352 G HN 1.122 nan 8.290 nan 0.000 0.601 353 G N 0.138 108.637 108.800 -0.502 0.000 2.434 353 G HA2 0.455 4.291 3.960 -0.207 0.000 0.671 353 G HA3 0.455 4.291 3.960 -0.207 0.000 0.671 353 G C 0.339 175.026 174.900 -0.355 0.000 1.280 353 G CA 0.481 44.968 45.100 -1.022 0.000 0.975 353 G HN 2.067 nan 8.290 nan 0.000 0.510 354 W N -1.991 119.016 121.300 -0.489 0.000 3.206 354 W HA 0.337 4.876 4.660 -0.203 0.000 0.318 354 W C 1.249 178.046 176.519 0.464 0.000 0.206 354 W CA 2.146 59.509 57.345 0.029 0.000 0.459 354 W CB -1.477 27.858 29.460 -0.209 0.000 2.523 354 W HN 3.046 nan 8.180 nan 0.000 0.418 355 G N -1.144 107.923 108.800 0.445 0.000 3.055 355 G HA2 0.486 4.322 3.960 -0.207 0.000 0.685 355 G HA3 0.486 4.322 3.960 -0.207 0.000 0.685 355 G C 0.411 175.315 174.900 0.006 0.000 1.212 355 G CA 0.524 45.770 45.100 0.244 0.000 0.822 355 G HN 1.732 nan 8.290 nan 0.000 0.610 356 G N 0.807 109.546 108.800 -0.101 0.000 2.469 356 G HA2 0.177 4.013 3.960 -0.207 0.000 0.220 356 G HA3 0.177 4.013 3.960 -0.207 0.000 0.220 356 G C 2.139 176.943 174.900 -0.160 0.000 1.136 356 G CA 2.535 47.574 45.100 -0.103 0.000 0.759 356 G HN 2.111 nan 8.290 nan 0.000 0.562 357 A N 0.370 122.944 122.820 -0.410 0.000 2.084 357 A HA -0.159 4.037 4.320 -0.207 0.000 0.221 357 A C 2.621 179.936 177.584 -0.448 0.000 1.161 357 A CA 2.065 53.721 52.037 -0.635 0.000 0.653 357 A CB -1.045 16.974 19.000 -1.635 0.000 0.802 357 A HN 1.019 nan 8.150 nan 0.000 0.457 358 C N -0.375 118.840 119.300 -0.141 0.000 2.481 358 C HA 0.214 4.550 4.460 -0.207 0.000 0.275 358 C C 1.475 176.513 174.990 0.081 0.000 1.419 358 C CA 0.230 59.324 59.018 0.127 0.000 1.773 358 C CB -1.104 26.886 27.740 0.416 0.000 1.862 358 C HN 0.613 nan 8.230 nan 0.000 0.530 359 R N 1.006 121.534 120.500 0.046 0.000 2.860 359 R HA 0.743 4.959 4.340 -0.207 0.000 0.282 359 R C -0.489 175.825 176.300 0.023 0.000 1.408 359 R CA 0.274 56.415 56.100 0.068 0.000 1.636 359 R CB 0.243 30.595 30.300 0.085 0.000 1.187 359 R HN 0.452 nan 8.270 nan 0.000 0.611 360 A N 0.663 123.480 122.820 -0.005 0.000 2.581 360 A HA 0.380 4.576 4.320 -0.207 0.000 0.290 360 A C 0.565 178.084 177.584 -0.109 0.000 1.119 360 A CA -0.389 51.632 52.037 -0.028 0.000 0.670 360 A CB 1.109 20.163 19.000 0.089 0.000 1.280 360 A HN 0.431 nan 8.150 nan 0.000 0.425 361 S N 0.061 115.558 115.700 -0.338 0.000 2.469 361 S HA -0.161 4.185 4.470 -0.207 0.000 0.238 361 S C 1.028 175.456 174.600 -0.286 0.000 0.998 361 S CA 1.780 59.548 58.200 -0.720 0.000 0.957 361 S CB -0.542 61.621 63.200 -1.728 0.000 0.764 361 S HN 1.187 nan 8.310 nan 0.000 0.514 362 H N -0.706 118.198 119.070 -0.277 0.000 2.592 362 H HA 0.448 4.880 4.556 -0.207 0.000 0.279 362 H C 1.572 176.805 175.328 -0.158 0.000 1.089 362 H CA 0.019 55.920 56.048 -0.245 0.000 1.150 362 H CB -0.906 28.688 29.762 -0.279 0.000 1.575 362 H HN 0.325 nan 8.280 nan 0.000 0.547 363 G N 1.826 110.450 108.800 -0.294 0.000 2.469 363 G HA2 -0.234 3.602 3.960 -0.207 0.000 0.220 363 G HA3 -0.234 3.602 3.960 -0.207 0.000 0.220 363 G C 1.655 176.453 174.900 -0.171 0.000 1.136 363 G CA 1.094 46.053 45.100 -0.235 0.000 0.759 363 G HN 0.421 nan 8.290 nan 0.000 0.562 364 I N 0.404 120.917 120.570 -0.096 0.000 2.142 364 I HA -0.106 3.940 4.170 -0.207 0.000 0.240 364 I C 2.629 178.636 176.117 -0.183 0.000 1.078 364 I CA 1.093 62.343 61.300 -0.082 0.000 1.343 364 I CB -0.141 37.889 38.000 0.049 0.000 1.046 364 I HN 0.088 nan 8.210 nan 0.000 0.405 365 E N -0.196 119.935 120.200 -0.116 0.000 2.204 365 E HA -0.239 3.987 4.350 -0.207 0.000 0.194 365 E C 1.613 178.131 176.600 -0.136 0.000 0.989 365 E CA 0.854 57.255 56.400 0.002 0.000 0.824 365 E CB -0.411 29.364 29.700 0.125 0.000 0.756 365 E HN 0.600 nan 8.360 nan 0.000 0.477 366 W N 1.924 122.956 121.300 -0.447 0.000 2.379 366 W HA -0.070 4.468 4.660 -0.204 0.000 0.307 366 W C 2.356 178.466 176.519 -0.681 0.000 1.200 366 W CA 2.155 59.206 57.345 -0.490 0.000 1.297 366 W CB -0.543 28.551 29.460 -0.610 0.000 1.140 366 W HN 0.034 nan 8.180 nan 0.000 0.507 367 A N 0.948 123.134 122.820 -1.056 0.000 1.883 367 A HA -0.203 3.993 4.320 -0.207 0.000 0.217 367 A C 2.101 178.833 177.584 -1.420 0.000 1.186 367 A CA 1.995 52.966 52.037 -1.777 0.000 0.624 367 A CB -0.858 17.145 19.000 -1.661 0.000 0.822 367 A HN 0.391 nan 8.150 nan 0.000 0.444 368 R N -1.030 118.845 120.500 -1.041 0.000 2.115 368 R HA -0.090 4.126 4.340 -0.207 0.000 0.230 368 R C 2.346 177.883 176.300 -1.271 0.000 1.111 368 R CA 0.974 56.414 56.100 -1.100 0.000 0.976 368 R CB -0.549 29.160 30.300 -0.985 0.000 0.870 368 R HN 0.554 nan 8.270 nan 0.000 0.445 369 G N 0.839 108.960 108.800 -1.131 0.000 2.422 369 G HA2 -0.218 3.618 3.960 -0.207 0.000 0.218 369 G HA3 -0.218 3.618 3.960 -0.207 0.000 0.218 369 G C 1.415 175.915 174.900 -0.667 0.000 1.146 369 G CA 0.386 45.071 45.100 -0.692 0.000 0.769 369 G HN 0.069 nan 8.290 nan 0.000 0.547 370 M N 0.272 119.322 119.600 -0.917 0.000 2.175 370 M HA 0.146 4.502 4.480 -0.207 0.000 0.264 370 M C 2.596 178.631 176.300 -0.443 0.000 1.063 370 M CA 0.769 55.655 55.300 -0.690 0.000 1.119 370 M CB -0.893 31.184 32.600 -0.873 0.000 1.377 370 M HN 0.230 nan 8.290 nan 0.000 0.415 371 I N 0.242 120.414 120.570 -0.663 0.000 2.226 371 I HA -0.238 3.808 4.170 -0.207 0.000 0.245 371 I C 2.656 178.528 176.117 -0.409 0.000 1.100 371 I CA 1.116 62.032 61.300 -0.640 0.000 1.374 371 I CB -0.629 36.745 38.000 -1.043 0.000 1.057 371 I HN 0.199 nan 8.210 nan 0.000 0.413 372 A N 0.880 123.397 122.820 -0.505 0.000 1.883 372 A HA -0.201 3.995 4.320 -0.207 0.000 0.217 372 A C 2.173 179.802 177.584 0.075 0.000 1.186 372 A CA 1.611 53.487 52.037 -0.269 0.000 0.624 372 A CB -0.788 18.034 19.000 -0.296 0.000 0.822 372 A HN 0.271 nan 8.150 nan 0.000 0.444 373 L N -0.399 120.837 121.223 0.023 0.000 1.994 373 L HA -0.119 4.097 4.340 -0.207 0.000 0.208 373 L C 3.046 180.071 176.870 0.258 0.000 1.071 373 L CA 2.096 57.030 54.840 0.157 0.000 0.745 373 L CB -1.225 40.812 42.059 -0.037 0.000 0.892 373 L HN 0.404 nan 8.230 nan 0.000 0.431 374 A N -1.739 121.211 122.820 0.217 0.000 1.940 374 A HA -0.233 3.963 4.320 -0.207 0.000 0.219 374 A C 2.345 180.012 177.584 0.138 0.000 1.176 374 A CA 2.364 54.543 52.037 0.237 0.000 0.631 374 A CB -1.007 18.127 19.000 0.223 0.000 0.814 374 A HN 0.476 nan 8.150 nan 0.000 0.446 375 T N -0.040 114.608 114.554 0.157 0.000 2.701 375 T HA -0.124 4.102 4.350 -0.207 0.000 0.263 375 T C 1.918 176.691 174.700 0.122 0.000 1.040 375 T CA 1.696 63.926 62.100 0.217 0.000 1.147 375 T CB -0.307 68.756 68.868 0.325 0.000 0.865 375 T HN 0.452 nan 8.240 nan 0.000 0.426 376 M N 0.859 120.580 119.600 0.203 0.000 2.267 376 M HA -0.078 4.278 4.480 -0.207 0.000 0.263 376 M C 1.825 178.114 176.300 -0.019 0.000 1.063 376 M CA 1.194 56.599 55.300 0.174 0.000 1.090 376 M CB -0.172 32.623 32.600 0.325 0.000 1.392 376 M HN 0.095 nan 8.290 nan 0.000 0.422 377 Q N -0.201 119.513 119.800 -0.142 0.000 2.280 377 Q HA 0.187 4.403 4.340 -0.207 0.000 0.201 377 Q C 0.623 176.403 176.000 -0.367 0.000 0.890 377 Q CA 0.411 56.056 55.803 -0.264 0.000 0.947 377 Q CB 0.499 29.137 28.738 -0.167 0.000 1.081 377 Q HN 0.640 nan 8.270 nan 0.000 0.502 378 G N 2.919 111.297 108.800 -0.703 0.000 2.353 378 G HA2 -0.268 3.568 3.960 -0.207 0.000 0.294 378 G HA3 -0.268 3.568 3.960 -0.207 0.000 0.294 378 G C 0.241 174.703 174.900 -0.731 0.000 1.077 378 G CA 0.446 44.656 45.100 -1.484 0.000 1.098 378 G HN 0.417 nan 8.290 nan 0.000 0.511 379 M N -0.525 118.854 119.600 -0.369 0.000 2.251 379 M HA 0.476 4.832 4.480 -0.207 0.000 0.343 379 M C 1.395 177.761 176.300 0.110 0.000 1.245 379 M CA 1.378 56.670 55.300 -0.014 0.000 1.061 379 M CB 0.916 33.607 32.600 0.152 0.000 1.723 379 M HN 1.685 nan 8.290 nan 0.000 0.449 380 G N 2.701 111.549 108.800 0.079 0.000 2.391 380 G HA2 -0.210 3.626 3.960 -0.207 0.000 0.204 380 G HA3 -0.210 3.626 3.960 -0.207 0.000 0.204 380 G C -0.031 174.903 174.900 0.056 0.000 1.012 380 G CA 0.062 45.220 45.100 0.097 0.000 0.651 380 G HN 1.023 nan 8.290 nan 0.000 0.494 381 K N 1.336 121.744 120.400 0.014 0.000 2.126 381 K HA 0.589 4.786 4.320 -0.207 0.000 0.257 381 K C -2.809 173.748 176.600 -0.072 0.000 1.007 381 K CA -1.622 54.650 56.287 -0.025 0.000 0.928 381 K CB 0.981 33.452 32.500 -0.048 0.000 1.013 381 K HN 0.052 nan 8.250 nan 0.000 0.473 382 P HA -0.053 nan 4.420 nan 0.000 0.262 382 P C 0.459 177.605 177.300 -0.257 0.000 1.182 382 P CA 1.360 64.330 63.100 -0.217 0.000 0.761 382 P CB 0.465 31.876 31.700 -0.483 0.000 0.795 383 G N 1.682 110.431 108.800 -0.084 0.000 2.179 383 G HA2 -0.229 3.607 3.960 -0.207 0.000 0.260 383 G HA3 -0.229 3.607 3.960 -0.207 0.000 0.260 383 G C 0.272 174.841 174.900 -0.552 0.000 0.977 383 G CA 0.277 45.287 45.100 -0.150 0.000 0.641 383 G HN 0.788 nan 8.290 nan 0.000 0.533 384 S N -0.088 115.308 115.700 -0.506 0.000 2.736 384 S HA 0.689 5.035 4.470 -0.207 0.000 0.285 384 S C -0.751 173.684 174.600 -0.275 0.000 1.163 384 S CA -0.014 57.916 58.200 -0.451 0.000 1.025 384 S CB 1.263 64.316 63.200 -0.245 0.000 1.030 384 S HN 0.714 nan 8.310 nan 0.000 0.486 385 N N 2.517 121.095 118.700 -0.203 0.000 3.413 385 N HA 0.243 4.859 4.740 -0.207 0.000 0.273 385 N C -1.921 173.736 175.510 0.244 0.000 1.458 385 N CA -0.508 52.603 53.050 0.102 0.000 0.860 385 N CB 1.252 39.875 38.487 0.227 0.000 1.556 385 N HN 0.656 nan 8.380 nan 0.000 0.475 386 M N 1.578 121.336 119.600 0.263 0.000 2.061 386 M HA 0.399 4.755 4.480 -0.207 0.000 0.346 386 M C -1.691 174.791 176.300 0.304 0.000 1.112 386 M CA -0.497 54.953 55.300 0.251 0.000 1.021 386 M CB 0.592 33.316 32.600 0.206 0.000 1.530 386 M HN 0.514 nan 8.290 nan 0.000 0.437 387 W N 3.259 124.593 121.300 0.057 0.000 3.405 387 W HA 0.385 4.922 4.660 -0.205 0.000 0.329 387 W C -1.077 175.373 176.519 -0.114 0.000 1.142 387 W CA -0.588 56.731 57.345 -0.043 0.000 1.235 387 W CB 1.643 31.065 29.460 -0.064 0.000 1.341 387 W HN 0.509 nan 8.180 nan 0.000 0.481 388 S N 2.260 117.707 115.700 -0.421 0.000 2.572 388 S HA 0.038 4.384 4.470 -0.207 0.000 0.228 388 S C 1.320 175.497 174.600 -0.705 0.000 0.963 388 S CA 0.785 58.709 58.200 -0.461 0.000 0.939 388 S CB -0.016 63.067 63.200 -0.196 0.000 0.804 388 S HN 1.028 nan 8.310 nan 0.000 0.480 389 T N -0.990 112.596 114.554 -1.613 0.000 6.885 389 T HA -0.280 3.946 4.350 -0.207 0.000 0.286 389 T C 1.059 175.419 174.700 -0.566 0.000 2.119 389 T CA 2.004 63.180 62.100 -1.540 0.000 3.358 389 T CB -2.686 65.622 68.868 -0.934 0.000 1.764 389 T HN 0.570 nan 8.240 nan 0.000 1.202 390 T N -2.715 111.613 114.554 -0.377 0.000 3.039 390 T HA 0.355 4.581 4.350 -0.207 0.000 0.250 390 T C 0.931 175.582 174.700 -0.081 0.000 1.052 390 T CA 0.333 62.326 62.100 -0.178 0.000 1.125 390 T CB 0.275 69.042 68.868 -0.169 0.000 0.908 390 T HN 0.783 nan 8.240 nan 0.000 0.473 391 Q N -0.016 119.772 119.800 -0.021 0.000 2.527 391 Q HA 0.568 4.784 4.340 -0.207 0.000 0.220 391 Q C 0.807 176.923 176.000 0.193 0.000 1.014 391 Q CA -0.496 55.309 55.803 0.005 0.000 0.978 391 Q CB 1.086 29.747 28.738 -0.129 0.000 1.245 391 Q HN 0.405 nan 8.270 nan 0.000 0.513 392 G N -0.650 108.178 108.800 0.048 0.000 2.175 392 G HA2 -0.229 3.607 3.960 -0.207 0.000 0.244 392 G HA3 -0.229 3.607 3.960 -0.207 0.000 0.244 392 G C 0.016 174.911 174.900 -0.009 0.000 0.982 392 G CA 0.037 45.154 45.100 0.030 0.000 0.641 392 G HN 0.338 nan 8.290 nan 0.000 0.527 393 V N 1.654 121.553 119.914 -0.026 0.000 2.599 393 V HA 0.237 4.233 4.120 -0.207 0.000 0.300 393 V C -0.752 175.172 176.094 -0.284 0.000 1.034 393 V CA -0.119 62.040 62.300 -0.235 0.000 1.115 393 V CB 1.186 32.919 31.823 -0.150 0.000 0.934 393 V HN 0.130 nan 8.190 nan 0.000 0.485 394 P HA 0.073 nan 4.420 nan 0.000 0.301 394 P C 0.011 177.022 177.300 -0.482 0.000 1.560 394 P CA 0.292 63.081 63.100 -0.517 0.000 0.784 394 P CB -0.240 31.141 31.700 -0.532 0.000 1.715 395 L N -0.504 120.506 121.223 -0.355 0.000 2.472 395 L HA 0.149 4.365 4.340 -0.207 0.000 0.260 395 L C 1.109 177.809 176.870 -0.283 0.000 1.209 395 L CA -0.381 54.382 54.840 -0.129 0.000 0.817 395 L CB 0.128 42.304 42.059 0.195 0.000 1.106 395 L HN -0.076 nan 8.230 nan 0.000 0.479 396 D N 0.044 120.415 120.400 -0.049 0.000 2.416 396 D HA 0.014 4.530 4.640 -0.207 0.000 0.240 396 D C 0.734 177.178 176.300 0.240 0.000 1.250 396 D CA 0.296 54.304 54.000 0.014 0.000 0.967 396 D CB 0.124 40.985 40.800 0.102 0.000 1.059 396 D HN 0.293 nan 8.370 nan 0.000 0.512 397 Y N 1.454 121.962 120.300 0.346 0.000 2.497 397 Y HA -0.095 4.329 4.550 -0.211 0.000 0.292 397 Y C 2.026 178.146 175.900 0.366 0.000 1.137 397 Y CA 0.172 58.535 58.100 0.437 0.000 1.285 397 Y CB 0.233 38.896 38.460 0.339 0.000 0.991 397 Y HN 0.401 nan 8.280 nan 0.000 0.556 398 E N 0.239 120.681 120.200 0.405 0.000 2.152 398 E HA -0.132 4.094 4.350 -0.207 0.000 0.192 398 E C 0.216 177.028 176.600 0.353 0.000 0.983 398 E CA 0.074 56.664 56.400 0.317 0.000 0.818 398 E CB -0.039 29.800 29.700 0.231 0.000 0.758 398 E HN 0.224 nan 8.360 nan 0.000 0.467 399 F N 1.126 121.227 119.950 0.251 0.000 2.529 399 F HA 0.054 4.456 4.527 -0.208 0.000 0.365 399 F C -0.421 175.564 175.800 0.307 0.000 1.102 399 F CA -0.372 57.779 58.000 0.251 0.000 1.271 399 F CB 0.348 39.461 39.000 0.190 0.000 1.120 399 F HN -0.137 nan 8.300 nan 0.000 0.579 400 Y N 7.925 127.885 120.300 -0.568 0.000 2.328 400 Y HA 0.497 4.922 4.550 -0.208 0.000 0.337 400 Y C -1.946 173.743 175.900 -0.352 0.000 0.966 400 Y CA -1.652 56.276 58.100 -0.286 0.000 1.136 400 Y CB 0.805 39.185 38.460 -0.133 0.000 1.170 400 Y HN 0.548 nan 8.280 nan 0.000 0.470 401 F N 8.789 128.196 119.950 -0.906 0.000 2.573 401 F HA 0.593 4.996 4.527 -0.207 0.000 0.316 401 F C -2.743 172.676 175.800 -0.635 0.000 1.148 401 F CA -2.598 54.980 58.000 -0.703 0.000 0.940 401 F CB 1.820 40.722 39.000 -0.163 0.000 1.214 401 F HN 0.386 nan 8.300 nan 0.000 0.448 402 P HA 0.240 nan 4.420 nan 0.000 0.268 402 P C -0.191 176.985 177.300 -0.206 0.000 1.205 402 P CA 0.014 62.761 63.100 -0.588 0.000 0.771 402 P CB 0.742 31.834 31.700 -1.015 0.000 0.858 403 G N 1.272 110.016 108.800 -0.095 0.000 2.528 403 G HA2 0.254 4.090 3.960 -0.207 0.000 0.289 403 G HA3 0.254 4.090 3.960 -0.207 0.000 0.289 403 G C 0.270 174.998 174.900 -0.286 0.000 1.192 403 G CA -0.521 44.499 45.100 -0.133 0.000 0.921 403 G HN 0.564 nan 8.290 nan 0.000 0.512 404 Y N -1.112 118.974 120.300 -0.356 0.000 2.333 404 Y HA 0.077 4.504 4.550 -0.206 0.000 0.290 404 Y C 2.409 177.989 175.900 -0.533 0.000 1.144 404 Y CA 0.908 58.666 58.100 -0.570 0.000 1.228 404 Y CB -0.786 36.966 38.460 -1.181 0.000 0.985 404 Y HN 0.351 nan 8.280 nan 0.000 0.542 405 A N 0.936 123.366 122.820 -0.651 0.000 2.172 405 A HA -0.102 4.094 4.320 -0.207 0.000 0.216 405 A C 1.801 179.300 177.584 -0.143 0.000 1.154 405 A CA 0.996 52.727 52.037 -0.511 0.000 0.701 405 A CB -0.748 18.008 19.000 -0.408 0.000 0.789 405 A HN 0.638 nan 8.150 nan 0.000 0.465 406 E N -1.071 119.076 120.200 -0.089 0.000 2.485 406 E HA 0.198 4.424 4.350 -0.207 0.000 0.194 406 E C 1.276 177.962 176.600 0.144 0.000 1.098 406 E CA 0.259 56.701 56.400 0.071 0.000 0.878 406 E CB -0.264 29.469 29.700 0.056 0.000 0.939 406 E HN 0.733 nan 8.360 nan 0.000 0.503 407 G N 0.407 109.308 108.800 0.169 0.000 2.225 407 G HA2 -0.362 3.474 3.960 -0.207 0.000 0.254 407 G HA3 -0.362 3.474 3.960 -0.207 0.000 0.254 407 G C 0.893 175.971 174.900 0.297 0.000 0.988 407 G CA 0.020 45.293 45.100 0.289 0.000 0.625 407 G HN 0.691 nan 8.290 nan 0.000 0.527 408 G N 0.827 109.766 108.800 0.233 0.000 2.685 408 G HA2 -0.299 3.537 3.960 -0.207 0.000 0.329 408 G HA3 -0.299 3.537 3.960 -0.207 0.000 0.329 408 G C 1.392 176.547 174.900 0.424 0.000 1.271 408 G CA 2.452 47.775 45.100 0.372 0.000 1.003 408 G HN 1.970 nan 8.290 nan 0.000 0.549 409 I N 0.024 120.703 120.570 0.182 0.000 3.564 409 I HA 0.286 4.332 4.170 -0.207 0.000 0.294 409 I C 2.291 178.468 176.117 0.099 0.000 1.289 409 I CA 1.621 62.893 61.300 -0.047 0.000 1.325 409 I CB 0.012 37.502 38.000 -0.850 0.000 1.039 409 I HN 0.500 nan 8.210 nan 0.000 0.474 410 S N 1.282 117.094 115.700 0.186 0.000 2.388 410 S HA 0.177 4.523 4.470 -0.207 0.000 0.223 410 S C 1.900 176.537 174.600 0.062 0.000 1.034 410 S CA 0.665 58.944 58.200 0.132 0.000 0.963 410 S CB -0.681 62.637 63.200 0.196 0.000 0.827 410 S HN 0.780 nan 8.310 nan 0.000 0.481 411 G N 1.786 110.694 108.800 0.180 0.000 2.179 411 G HA2 -0.243 3.593 3.960 -0.207 0.000 0.257 411 G HA3 -0.243 3.593 3.960 -0.207 0.000 0.257 411 G C -0.228 174.607 174.900 -0.109 0.000 1.010 411 G CA 0.331 45.436 45.100 0.007 0.000 0.736 411 G HN 0.662 nan 8.290 nan 0.000 0.513 412 D N -0.035 120.349 120.400 -0.026 0.000 2.367 412 D HA 0.240 4.756 4.640 -0.207 0.000 0.255 412 D C 1.619 177.879 176.300 -0.066 0.000 1.300 412 D CA -0.067 53.871 54.000 -0.103 0.000 0.959 412 D CB -0.148 40.544 40.800 -0.179 0.000 1.064 412 D HN 0.194 nan 8.370 nan 0.000 0.509 413 C N 2.864 122.105 119.300 -0.099 0.000 2.430 413 C HA -0.063 4.273 4.460 -0.207 0.000 0.288 413 C C 2.129 177.112 174.990 -0.012 0.000 1.448 413 C CA 0.342 59.328 59.018 -0.054 0.000 1.784 413 C CB -0.711 26.977 27.740 -0.088 0.000 1.776 413 C HN 0.715 nan 8.230 nan 0.000 0.547 414 E N 0.032 120.199 120.200 -0.055 0.000 2.330 414 E HA 0.039 4.265 4.350 -0.207 0.000 0.200 414 E C 1.250 177.832 176.600 -0.029 0.000 0.922 414 E CA 0.232 56.612 56.400 -0.034 0.000 0.935 414 E CB 0.116 29.771 29.700 -0.075 0.000 0.917 414 E HN 0.558 nan 8.360 nan 0.000 0.491 415 N N 0.723 119.351 118.700 -0.121 0.000 2.235 415 N HA 0.045 4.661 4.740 -0.207 0.000 0.209 415 N C -0.474 175.151 175.510 0.191 0.000 1.122 415 N CA 0.379 53.367 53.050 -0.104 0.000 0.845 415 N CB 1.380 39.490 38.487 -0.627 0.000 1.004 415 N HN 0.063 nan 8.380 nan 0.000 0.499 416 S N -1.526 114.293 115.700 0.198 0.000 2.625 416 S HA 0.597 4.943 4.470 -0.207 0.000 0.271 416 S C -0.262 174.452 174.600 0.191 0.000 1.161 416 S CA -0.758 57.627 58.200 0.308 0.000 0.820 416 S CB 1.677 65.095 63.200 0.363 0.000 1.137 416 S HN -0.031 nan 8.310 nan 0.000 0.470 417 A N 0.370 123.295 122.820 0.175 0.000 2.359 417 A HA 0.654 4.850 4.320 -0.207 0.000 0.240 417 A C 1.777 179.528 177.584 0.277 0.000 1.306 417 A CA 0.434 52.599 52.037 0.213 0.000 0.898 417 A CB -1.416 17.739 19.000 0.258 0.000 0.956 417 A HN 1.423 nan 8.150 nan 0.000 0.497 418 A N -0.140 122.811 122.820 0.218 0.000 1.940 418 A HA 0.030 4.226 4.320 -0.207 0.000 0.219 418 A C 2.225 179.875 177.584 0.110 0.000 1.176 418 A CA 1.756 53.916 52.037 0.205 0.000 0.631 418 A CB -0.951 18.143 19.000 0.158 0.000 0.814 418 A HN 0.793 nan 8.150 nan 0.000 0.446 419 G N -1.887 106.977 108.800 0.105 0.000 2.509 419 G HA2 -0.149 3.687 3.960 -0.207 0.000 0.218 419 G HA3 -0.149 3.687 3.960 -0.207 0.000 0.218 419 G C 1.295 176.434 174.900 0.399 0.000 1.124 419 G CA 0.933 46.123 45.100 0.150 0.000 0.776 419 G HN 0.480 nan 8.290 nan 0.000 0.547 420 F N 0.281 120.291 119.950 0.100 0.000 2.113 420 F HA 0.162 4.565 4.527 -0.206 0.000 0.297 420 F C 2.249 178.000 175.800 -0.081 0.000 1.103 420 F CA 2.035 59.947 58.000 -0.147 0.000 1.248 420 F CB 0.281 38.878 39.000 -0.671 0.000 0.999 420 F HN 0.145 nan 8.300 nan 0.000 0.475 421 K N -3.325 117.137 120.400 0.103 0.000 2.824 421 K HA -0.036 4.160 4.320 -0.207 0.000 0.178 421 K C 1.675 178.391 176.600 0.193 0.000 1.749 421 K CA 0.089 56.388 56.287 0.019 0.000 1.342 421 K CB -0.775 31.509 32.500 -0.361 0.000 1.902 421 K HN 0.090 nan 8.250 nan 0.000 0.618 422 F N 2.440 122.452 119.950 0.104 0.000 2.186 422 F HA 0.039 4.443 4.527 -0.206 0.000 0.299 422 F C 1.923 177.679 175.800 -0.075 0.000 1.090 422 F CA 1.792 59.816 58.000 0.040 0.000 1.307 422 F CB -0.180 38.846 39.000 0.042 0.000 1.019 422 F HN 0.145 nan 8.300 nan 0.000 0.489 423 A N -0.349 122.374 122.820 -0.162 0.000 1.908 423 A HA -0.225 3.971 4.320 -0.207 0.000 0.218 423 A C 1.993 179.322 177.584 -0.425 0.000 1.181 423 A CA 1.757 53.613 52.037 -0.302 0.000 0.627 423 A CB -1.686 17.003 19.000 -0.517 0.000 0.818 423 A HN 0.625 nan 8.150 nan 0.000 0.445 424 W N -0.460 120.771 121.300 -0.115 0.000 2.425 424 W HA 0.012 4.548 4.660 -0.207 0.000 0.277 424 W C 2.433 178.817 176.519 -0.225 0.000 1.231 424 W CA 0.957 58.210 57.345 -0.153 0.000 1.248 424 W CB -0.155 29.194 29.460 -0.186 0.000 1.117 424 W HN 0.207 nan 8.180 nan 0.000 0.568 425 R N -0.788 119.606 120.500 -0.177 0.000 2.112 425 R HA 0.031 4.247 4.340 -0.207 0.000 0.216 425 R C 2.077 178.072 176.300 -0.509 0.000 1.080 425 R CA 1.100 57.024 56.100 -0.294 0.000 0.996 425 R CB -0.541 29.595 30.300 -0.274 0.000 0.902 425 R HN 0.107 nan 8.270 nan 0.000 0.449 426 M N 0.101 119.178 119.600 -0.872 0.000 2.156 426 M HA 0.022 4.378 4.480 -0.207 0.000 0.264 426 M C -0.313 175.371 176.300 -1.027 0.000 1.067 426 M CA 1.632 56.247 55.300 -1.141 0.000 1.131 426 M CB 0.287 31.856 32.600 -1.719 0.000 1.368 426 M HN -0.172 nan 8.290 nan 0.000 0.416 427 F N 0.127 119.869 119.950 -0.347 0.000 2.470 427 F HA 0.316 4.719 4.527 -0.207 0.000 0.329 427 F C 0.702 176.341 175.800 -0.269 0.000 1.072 427 F CA -0.930 56.893 58.000 -0.295 0.000 0.989 427 F CB 0.862 39.691 39.000 -0.285 0.000 1.193 427 F HN 0.160 nan 8.300 nan 0.000 0.481 428 D N -1.088 119.231 120.400 -0.136 0.000 2.500 428 D HA 0.184 4.700 4.640 -0.207 0.000 0.217 428 D C 1.358 177.564 176.300 -0.156 0.000 1.159 428 D CA 0.127 54.041 54.000 -0.145 0.000 0.828 428 D CB 0.276 40.978 40.800 -0.163 0.000 1.039 428 D HN 0.790 nan 8.370 nan 0.000 0.512 429 G N 0.779 109.433 108.800 -0.244 0.000 2.258 429 G HA2 -0.383 3.453 3.960 -0.207 0.000 0.274 429 G HA3 -0.383 3.453 3.960 -0.207 0.000 0.274 429 G C 0.752 175.607 174.900 -0.074 0.000 1.021 429 G CA 1.156 46.175 45.100 -0.135 0.000 0.798 429 G HN 0.503 nan 8.290 nan 0.000 0.507 430 K N -2.635 117.589 120.400 -0.293 0.000 2.868 430 K HA 0.112 4.308 4.320 -0.207 0.000 0.197 430 K C 2.301 178.888 176.600 -0.023 0.000 1.543 430 K CA 0.802 57.065 56.287 -0.040 0.000 1.212 430 K CB 0.024 32.497 32.500 -0.045 0.000 1.840 430 K HN 0.367 nan 8.250 nan 0.000 0.571 431 T N -1.810 112.602 114.554 -0.237 0.000 2.978 431 T HA 0.086 4.312 4.350 -0.207 0.000 0.248 431 T C 0.724 175.337 174.700 -0.146 0.000 1.018 431 T CA 0.242 62.286 62.100 -0.093 0.000 1.026 431 T CB 0.661 69.476 68.868 -0.090 0.000 1.032 431 T HN 0.025 nan 8.240 nan 0.000 0.485 432 T N 0.985 115.268 114.554 -0.452 0.000 2.861 432 T HA 0.667 4.893 4.350 -0.207 0.000 0.287 432 T C -1.996 172.478 174.700 -0.377 0.000 1.003 432 T CA -0.802 61.193 62.100 -0.175 0.000 0.977 432 T CB 0.818 69.656 68.868 -0.050 0.000 0.996 432 T HN 0.169 nan 8.240 nan 0.000 0.448 433 F N 3.950 124.083 119.950 0.305 0.000 2.563 433 F HA 0.608 5.011 4.527 -0.206 0.000 0.316 433 F C -2.187 173.467 175.800 -0.244 0.000 1.076 433 F CA -2.338 55.695 58.000 0.056 0.000 0.921 433 F CB 1.498 40.492 39.000 -0.010 0.000 1.209 433 F HN 0.369 nan 8.300 nan 0.000 0.462 434 P HA 0.167 nan 4.420 nan 0.000 0.275 434 P C -0.848 176.286 177.300 -0.276 0.000 1.270 434 P CA -0.487 62.095 63.100 -0.863 0.000 0.791 434 P CB 0.734 31.872 31.700 -0.938 0.000 1.089 435 S N 0.287 115.861 115.700 -0.211 0.000 2.395 435 S HA 0.483 4.829 4.470 -0.207 0.000 0.207 435 S C -2.711 171.810 174.600 -0.132 0.000 1.454 435 S CA -1.663 56.473 58.200 -0.106 0.000 1.211 435 S CB -0.460 62.721 63.200 -0.033 0.000 1.093 435 S HN 0.132 nan 8.310 nan 0.000 0.472 436 P HA 0.323 nan 4.420 nan 0.000 0.276 436 P C -1.013 176.212 177.300 -0.125 0.000 1.252 436 P CA -0.464 62.551 63.100 -0.143 0.000 0.802 436 P CB 0.865 32.490 31.700 -0.124 0.000 1.035 437 S N 0.982 116.596 115.700 -0.143 0.000 2.605 437 S HA 0.272 4.618 4.470 -0.207 0.000 0.308 437 S C 0.585 175.116 174.600 -0.114 0.000 1.113 437 S CA -0.678 57.447 58.200 -0.125 0.000 1.049 437 S CB -0.197 62.899 63.200 -0.174 0.000 1.001 437 S HN 0.441 nan 8.310 nan 0.000 0.480 438 N N 5.576 124.233 118.700 -0.071 0.000 2.322 438 N HA 0.109 4.725 4.740 -0.207 0.000 0.194 438 N C 0.761 176.245 175.510 -0.042 0.000 1.126 438 N CA 0.154 53.180 53.050 -0.040 0.000 0.845 438 N CB -0.113 38.372 38.487 -0.003 0.000 0.976 438 N HN 0.608 nan 8.380 nan 0.000 0.475 439 L N -0.980 120.170 121.223 -0.120 0.000 2.526 439 L HA 0.214 4.430 4.340 -0.207 0.000 0.210 439 L C 0.547 177.248 176.870 -0.281 0.000 1.048 439 L CA -0.021 54.694 54.840 -0.207 0.000 0.852 439 L CB -0.124 41.791 42.059 -0.240 0.000 1.128 439 L HN -0.008 nan 8.230 nan 0.000 0.482 440 N N 1.273 119.768 118.700 -0.342 0.000 3.254 440 N HA 0.043 4.659 4.740 -0.207 0.000 0.308 440 N C -0.568 174.813 175.510 -0.214 0.000 1.281 440 N CA 0.371 53.220 53.050 -0.335 0.000 1.212 440 N CB -0.070 38.126 38.487 -0.485 0.000 1.478 440 N HN 0.063 nan 8.380 nan 0.000 0.548 441 T N -1.471 113.003 114.554 -0.135 0.000 2.843 441 T HA 0.272 4.498 4.350 -0.207 0.000 0.302 441 T C 0.957 175.658 174.700 0.002 0.000 1.232 441 T CA -0.481 61.572 62.100 -0.079 0.000 1.009 441 T CB 0.910 69.740 68.868 -0.062 0.000 1.254 441 T HN 0.088 nan 8.240 nan 0.000 0.504 442 S N 1.163 116.883 115.700 0.034 0.000 2.383 442 S HA -0.041 4.305 4.470 -0.207 0.000 0.229 442 S C 1.947 176.668 174.600 0.203 0.000 1.030 442 S CA 1.459 59.768 58.200 0.181 0.000 1.002 442 S CB -0.410 62.830 63.200 0.067 0.000 0.829 442 S HN 0.814 nan 8.310 nan 0.000 0.467 443 A N 0.747 123.631 122.820 0.107 0.000 2.278 443 A HA 0.514 4.710 4.320 -0.207 0.000 0.212 443 A C 1.194 178.893 177.584 0.192 0.000 1.213 443 A CA 0.536 52.654 52.037 0.135 0.000 0.840 443 A CB -0.383 18.670 19.000 0.089 0.000 0.866 443 A HN 0.468 nan 8.150 nan 0.000 0.489 444 G N -0.930 107.939 108.800 0.116 0.000 3.134 444 G HA2 0.484 4.320 3.960 -0.207 0.000 0.158 444 G HA3 0.484 4.320 3.960 -0.207 0.000 0.158 444 G C -0.367 174.417 174.900 -0.194 0.000 1.334 444 G CA -0.240 44.827 45.100 -0.056 0.000 1.001 444 G HN 0.372 nan 8.290 nan 0.000 0.600 445 Q N -0.473 119.082 119.800 -0.409 0.000 2.331 445 Q HA 0.465 4.681 4.340 -0.207 0.000 0.272 445 Q C -1.450 174.543 176.000 -0.011 0.000 1.062 445 Q CA -0.916 54.773 55.803 -0.191 0.000 0.806 445 Q CB 1.710 30.222 28.738 -0.377 0.000 1.312 445 Q HN 0.909 nan 8.270 nan 0.000 0.431 446 H N 3.100 122.205 119.070 0.057 0.000 3.017 446 H HA 0.674 5.106 4.556 -0.206 0.000 0.346 446 H C -1.415 173.979 175.328 0.110 0.000 1.286 446 H CA -0.879 55.184 56.048 0.024 0.000 1.120 446 H CB 1.331 31.096 29.762 0.004 0.000 1.860 446 H HN 0.746 nan 8.280 nan 0.000 0.542 447 I N -1.783 118.590 120.570 -0.329 0.000 2.865 447 I HA 0.575 4.621 4.170 -0.207 0.000 0.302 447 I C -3.248 172.510 176.117 -0.598 0.000 1.140 447 I CA -2.848 58.044 61.300 -0.680 0.000 1.021 447 I CB 2.984 40.578 38.000 -0.678 0.000 1.233 447 I HN 0.181 nan 8.210 nan 0.000 0.427 448 P HA 0.222 nan 4.420 nan 0.000 0.276 448 P C 0.107 177.201 177.300 -0.345 0.000 1.230 448 P CA -0.344 62.451 63.100 -0.508 0.000 0.776 448 P CB 1.020 32.363 31.700 -0.594 0.000 0.888 449 R N 3.574 123.977 120.500 -0.162 0.000 2.105 449 R HA -0.113 4.103 4.340 -0.207 0.000 0.239 449 R C 1.504 177.726 176.300 -0.131 0.000 1.135 449 R CA 1.523 57.553 56.100 -0.117 0.000 0.967 449 R CB -0.691 29.589 30.300 -0.033 0.000 0.861 449 R HN 0.430 nan 8.270 nan 0.000 0.442 450 L N 0.369 121.534 121.223 -0.098 0.000 2.456 450 L HA -0.072 4.144 4.340 -0.207 0.000 0.224 450 L C 1.060 177.769 176.870 -0.268 0.000 1.148 450 L CA 0.931 55.727 54.840 -0.073 0.000 0.825 450 L CB 0.025 42.117 42.059 0.055 0.000 0.937 450 L HN 0.075 nan 8.230 nan 0.000 0.450 451 K N -0.545 119.583 120.400 -0.454 0.000 2.676 451 K HA 0.307 4.503 4.320 -0.207 0.000 0.205 451 K C 1.288 177.436 176.600 -0.754 0.000 1.084 451 K CA -0.040 55.792 56.287 -0.757 0.000 1.057 451 K CB 0.727 32.474 32.500 -1.255 0.000 0.791 451 K HN 0.178 nan 8.250 nan 0.000 0.484 452 I N 1.667 121.881 120.570 -0.594 0.000 2.163 452 I HA -0.213 3.833 4.170 -0.207 0.000 0.243 452 I C -0.848 174.895 176.117 -0.623 0.000 1.085 452 I CA 1.464 62.421 61.300 -0.572 0.000 1.347 452 I CB -1.032 36.749 38.000 -0.364 0.000 1.044 452 I HN 0.039 nan 8.210 nan 0.000 0.408 453 P HA -0.164 nan 4.420 nan 0.000 0.215 453 P C 1.257 178.255 177.300 -0.503 0.000 1.153 453 P CA 1.379 64.097 63.100 -0.636 0.000 0.853 453 P CB 0.060 31.296 31.700 -0.773 0.000 0.788 454 E N -1.247 118.633 120.200 -0.534 0.000 2.072 454 E HA -0.122 4.104 4.350 -0.207 0.000 0.191 454 E C 2.105 178.511 176.600 -0.324 0.000 0.985 454 E CA 0.982 57.135 56.400 -0.412 0.000 0.801 454 E CB -1.381 28.005 29.700 -0.522 0.000 0.750 454 E HN 0.206 nan 8.360 nan 0.000 0.452 455 C N 0.240 119.274 119.300 -0.444 0.000 2.429 455 C HA -0.066 4.270 4.460 -0.207 0.000 0.277 455 C C 2.541 177.389 174.990 -0.236 0.000 1.262 455 C CA 0.397 59.199 59.018 -0.359 0.000 1.733 455 C CB -0.831 26.393 27.740 -0.859 0.000 2.010 455 C HN 0.378 nan 8.230 nan 0.000 0.483 456 I N 0.311 120.656 120.570 -0.374 0.000 2.163 456 I HA -0.217 3.829 4.170 -0.207 0.000 0.240 456 I C 2.468 178.278 176.117 -0.512 0.000 1.081 456 I CA 1.708 62.800 61.300 -0.346 0.000 1.353 456 I CB -0.334 37.441 38.000 -0.375 0.000 1.054 456 I HN 0.327 nan 8.210 nan 0.000 0.407 457 M N -0.245 119.023 119.600 -0.553 0.000 2.388 457 M HA 0.032 4.389 4.480 -0.207 0.000 0.265 457 M C 2.043 178.118 176.300 -0.375 0.000 1.088 457 M CA 1.340 56.197 55.300 -0.739 0.000 1.134 457 M CB -0.313 32.072 32.600 -0.359 0.000 1.384 457 M HN 0.287 nan 8.290 nan 0.000 0.447 458 G N -0.860 107.820 108.800 -0.199 0.000 2.656 458 G HA2 0.281 4.117 3.960 -0.207 0.000 0.211 458 G HA3 0.281 4.117 3.960 -0.207 0.000 0.211 458 G C 1.167 176.086 174.900 0.031 0.000 1.137 458 G CA 0.504 45.578 45.100 -0.043 0.000 0.802 458 G HN 0.550 nan 8.290 nan 0.000 0.527 459 G N -0.474 108.364 108.800 0.064 0.000 2.153 459 G HA2 -0.260 3.576 3.960 -0.207 0.000 0.252 459 G HA3 -0.260 3.576 3.960 -0.207 0.000 0.252 459 G C 0.093 175.101 174.900 0.180 0.000 0.994 459 G CA 1.027 46.220 45.100 0.155 0.000 0.698 459 G HN 0.853 nan 8.290 nan 0.000 0.521 460 K N -1.717 118.867 120.400 0.307 0.000 2.610 460 K HA 0.685 4.881 4.320 -0.207 0.000 0.278 460 K C -2.020 174.891 176.600 0.517 0.000 0.964 460 K CA -0.982 55.507 56.287 0.336 0.000 0.859 460 K CB 1.303 33.900 32.500 0.160 0.000 1.434 460 K HN 0.540 nan 8.250 nan 0.000 0.410 461 F N 1.107 121.264 119.950 0.345 0.000 2.765 461 F HA 0.305 4.708 4.527 -0.207 0.000 0.313 461 F C -1.948 174.154 175.800 0.504 0.000 1.136 461 F CA -0.482 57.736 58.000 0.363 0.000 0.952 461 F CB 1.825 41.005 39.000 0.300 0.000 1.268 461 F HN 0.414 nan 8.300 nan 0.000 0.441 462 Q N 3.580 123.277 119.800 -0.172 0.000 2.305 462 Q HA 0.517 4.733 4.340 -0.207 0.000 0.271 462 Q C -1.906 174.118 176.000 0.039 0.000 1.046 462 Q CA -0.413 55.368 55.803 -0.036 0.000 0.798 462 Q CB 2.817 31.493 28.738 -0.103 0.000 1.286 462 Q HN 0.769 nan 8.270 nan 0.000 0.435 463 W N 1.019 122.380 121.300 0.101 0.000 2.940 463 W HA 0.729 5.265 4.660 -0.207 0.000 0.394 463 W C -1.443 175.300 176.519 0.373 0.000 1.155 463 W CA -0.825 56.663 57.345 0.237 0.000 1.165 463 W CB 0.477 30.186 29.460 0.415 0.000 1.492 463 W HN 0.317 nan 8.180 nan 0.000 0.593 464 S N 1.346 117.400 115.700 0.590 0.000 2.437 464 S HA 0.723 5.069 4.470 -0.207 0.000 0.305 464 S C 0.098 175.188 174.600 0.816 0.000 1.109 464 S CA 0.209 58.744 58.200 0.559 0.000 1.099 464 S CB 0.741 64.247 63.200 0.511 0.000 1.004 464 S HN 1.575 nan 8.310 nan 0.000 0.475 465 G N 2.219 111.531 108.800 0.853 0.000 2.755 465 G HA2 -0.150 3.686 3.960 -0.207 0.000 0.686 465 G HA3 -0.150 3.686 3.960 -0.207 0.000 0.686 465 G C -0.845 174.390 174.900 0.559 0.000 1.427 465 G CA -0.725 44.864 45.100 0.815 0.000 0.873 465 G HN 0.741 nan 8.290 nan 0.000 0.580 466 K N 1.235 121.745 120.400 0.183 0.000 2.483 466 K HA 0.575 4.771 4.320 -0.207 0.000 0.256 466 K C 1.363 177.934 176.600 -0.049 0.000 0.961 466 K CA 0.542 56.685 56.287 -0.240 0.000 0.873 466 K CB 0.554 32.627 32.500 -0.712 0.000 1.107 466 K HN 2.400 nan 8.250 nan 0.000 0.432 467 G N 3.502 112.333 108.800 0.052 0.000 2.672 467 G HA2 -0.338 3.498 3.960 -0.207 0.000 0.324 467 G HA3 -0.338 3.498 3.960 -0.207 0.000 0.324 467 G C -0.479 174.580 174.900 0.265 0.000 1.286 467 G CA 0.212 45.389 45.100 0.128 0.000 1.004 467 G HN 0.540 nan 8.290 nan 0.000 0.548 468 F N 2.550 122.442 119.950 -0.097 0.000 2.405 468 F HA 0.601 5.005 4.527 -0.205 0.000 0.358 468 F C 1.169 176.880 175.800 -0.149 0.000 1.151 468 F CA -0.987 56.837 58.000 -0.293 0.000 1.161 468 F CB 0.630 39.326 39.000 -0.507 0.000 1.245 468 F HN 0.690 nan 8.300 nan 0.000 0.545 469 A N 2.621 125.535 122.820 0.157 0.000 3.126 469 A HA 0.487 4.683 4.320 -0.207 0.000 0.268 469 A C 1.518 179.118 177.584 0.026 0.000 1.605 469 A CA 0.163 52.287 52.037 0.145 0.000 1.305 469 A CB -0.899 18.178 19.000 0.128 0.000 1.160 469 A HN 0.827 nan 8.150 nan 0.000 0.609 470 G N -0.117 108.723 108.800 0.066 0.000 3.042 470 G HA2 0.227 4.063 3.960 -0.207 0.000 0.212 470 G HA3 0.227 4.063 3.960 -0.207 0.000 0.212 470 G C 1.158 176.198 174.900 0.233 0.000 1.166 470 G CA 0.774 45.936 45.100 0.103 0.000 0.767 470 G HN 0.685 nan 8.290 nan 0.000 0.546 471 G N -0.162 108.798 108.800 0.267 0.000 2.421 471 G HA2 0.063 3.899 3.960 -0.207 0.000 0.216 471 G HA3 0.063 3.899 3.960 -0.207 0.000 0.216 471 G C 0.352 175.162 174.900 -0.149 0.000 1.171 471 G CA 1.161 46.390 45.100 0.214 0.000 0.775 471 G HN 0.472 nan 8.290 nan 0.000 0.543 472 D N -3.138 116.889 120.400 -0.621 0.000 2.622 472 D HA 0.291 4.807 4.640 -0.207 0.000 0.255 472 D C 1.340 177.392 176.300 -0.414 0.000 1.246 472 D CA -0.776 52.903 54.000 -0.536 0.000 0.795 472 D CB 0.552 40.929 40.800 -0.705 0.000 1.369 472 D HN -0.095 nan 8.370 nan 0.000 0.425 473 I N 0.238 120.655 120.570 -0.255 0.000 2.151 473 I HA -0.250 3.796 4.170 -0.207 0.000 0.243 473 I C 1.611 177.602 176.117 -0.209 0.000 1.080 473 I CA 1.216 62.360 61.300 -0.260 0.000 1.339 473 I CB -0.249 37.654 38.000 -0.162 0.000 1.039 473 I HN 0.232 nan 8.210 nan 0.000 0.409 474 S N -1.209 114.435 115.700 -0.092 0.000 2.603 474 S HA -0.029 4.317 4.470 -0.207 0.000 0.220 474 S C 1.516 176.182 174.600 0.111 0.000 0.967 474 S CA 0.087 58.292 58.200 0.008 0.000 0.920 474 S CB -0.525 62.700 63.200 0.041 0.000 0.773 474 S HN 0.492 nan 8.310 nan 0.000 0.529 475 H N 2.128 121.193 119.070 -0.008 0.000 2.387 475 H HA -0.145 4.287 4.556 -0.206 0.000 0.299 475 H C 2.465 177.855 175.328 0.104 0.000 1.090 475 H CA 1.405 57.484 56.048 0.052 0.000 1.332 475 H CB 0.002 29.792 29.762 0.046 0.000 1.386 475 H HN 0.598 nan 8.280 nan 0.000 0.516 476 Q N 1.065 120.953 119.800 0.147 0.000 2.364 476 Q HA -0.108 4.108 4.340 -0.207 0.000 0.209 476 Q C 1.709 177.866 176.000 0.263 0.000 0.977 476 Q CA 1.057 56.961 55.803 0.168 0.000 0.885 476 Q CB -0.180 28.496 28.738 -0.103 0.000 0.941 476 Q HN 0.516 nan 8.270 nan 0.000 0.464 477 L N 0.202 121.462 121.223 0.062 0.000 2.492 477 L HA 0.080 4.296 4.340 -0.207 0.000 0.223 477 L C 1.437 178.265 176.870 -0.070 0.000 1.132 477 L CA -0.192 54.526 54.840 -0.202 0.000 0.850 477 L CB -0.487 41.221 42.059 -0.585 0.000 0.966 477 L HN 0.362 nan 8.230 nan 0.000 0.454 478 H N 2.237 121.305 119.070 -0.004 0.000 2.928 478 H HA 0.032 4.464 4.556 -0.207 0.000 0.338 478 H C -0.229 174.993 175.328 -0.176 0.000 1.047 478 H CA 0.334 56.312 56.048 -0.117 0.000 1.435 478 H CB 0.770 30.439 29.762 -0.154 0.000 1.428 478 H HN 0.091 nan 8.280 nan 0.000 0.590 479 Q N 4.728 124.150 119.800 -0.630 0.000 2.256 479 Q HA 0.210 4.426 4.340 -0.207 0.000 0.254 479 Q C -0.856 174.802 176.000 -0.569 0.000 0.916 479 Q CA -0.239 55.336 55.803 -0.381 0.000 0.932 479 Q CB 1.094 29.697 28.738 -0.226 0.000 1.207 479 Q HN 0.505 nan 8.270 nan 0.000 0.426 480 Y N -0.149 119.904 120.300 -0.412 0.000 2.633 480 Y HA 0.450 4.876 4.550 -0.207 0.000 0.339 480 Y C 0.319 175.643 175.900 -0.959 0.000 1.045 480 Y CA -0.993 56.727 58.100 -0.635 0.000 1.098 480 Y CB 1.870 39.857 38.460 -0.789 0.000 1.296 480 Y HN 0.534 nan 8.280 nan 0.000 0.494 481 E N 0.161 120.046 120.200 -0.526 0.000 2.413 481 E HA 0.452 4.679 4.350 -0.207 0.000 0.277 481 E C -2.294 174.397 176.600 0.152 0.000 0.958 481 E CA -1.087 55.159 56.400 -0.256 0.000 0.779 481 E CB 2.893 32.552 29.700 -0.068 0.000 1.278 481 E HN 0.572 nan 8.360 nan 0.000 0.456 482 Y N 1.985 122.470 120.300 0.307 0.000 2.361 482 Y HA 0.445 4.871 4.550 -0.206 0.000 0.337 482 Y C -2.775 173.249 175.900 0.206 0.000 0.965 482 Y CA -2.275 56.023 58.100 0.331 0.000 1.091 482 Y CB 2.132 40.854 38.460 0.437 0.000 1.182 482 Y HN 0.406 nan 8.280 nan 0.000 0.450 483 P HA 0.256 nan 4.420 nan 0.000 0.274 483 P C -0.828 176.482 177.300 0.015 0.000 1.231 483 P CA -0.196 62.628 63.100 -0.460 0.000 0.790 483 P CB 1.210 32.652 31.700 -0.431 0.000 0.951 484 A N 3.629 126.563 122.820 0.190 0.000 2.425 484 A HA 0.351 4.547 4.320 -0.207 0.000 0.242 484 A C -2.058 175.673 177.584 0.244 0.000 1.077 484 A CA -1.337 50.853 52.037 0.255 0.000 0.781 484 A CB -1.527 17.676 19.000 0.338 0.000 1.020 484 A HN 0.405 nan 8.150 nan 0.000 0.494 485 P HA 0.167 nan 4.420 nan 0.000 0.258 485 P C 1.056 178.365 177.300 0.016 0.000 1.172 485 P CA 2.168 65.316 63.100 0.080 0.000 0.762 485 P CB 0.336 32.073 31.700 0.061 0.000 0.764 486 G N 1.656 110.429 108.800 -0.045 0.000 2.253 486 G HA2 -0.287 3.549 3.960 -0.207 0.000 0.251 486 G HA3 -0.287 3.549 3.960 -0.207 0.000 0.251 486 G C -0.003 174.749 174.900 -0.246 0.000 0.998 486 G CA -0.319 44.679 45.100 -0.170 0.000 0.621 486 G HN 0.446 nan 8.290 nan 0.000 0.524 487 Y N 0.927 121.252 120.300 0.041 0.000 2.392 487 Y HA 0.654 5.081 4.550 -0.206 0.000 0.323 487 Y C 1.060 176.985 175.900 0.042 0.000 1.291 487 Y CA 0.182 58.316 58.100 0.057 0.000 1.345 487 Y CB 1.425 39.931 38.460 0.077 0.000 1.320 487 Y HN 0.190 nan 8.280 nan 0.000 0.518 488 S N 0.575 116.436 115.700 0.269 0.000 2.654 488 S HA 0.389 4.735 4.470 -0.207 0.000 0.283 488 S C -0.558 174.107 174.600 0.109 0.000 1.180 488 S CA -0.922 57.375 58.200 0.163 0.000 1.021 488 S CB 0.522 63.853 63.200 0.218 0.000 1.018 488 S HN 0.546 nan 8.310 nan 0.000 0.532 489 K N 1.671 122.080 120.400 0.015 0.000 2.180 489 K HA 0.269 4.465 4.320 -0.207 0.000 0.251 489 K C -0.128 176.541 176.600 0.115 0.000 1.014 489 K CA -0.613 55.694 56.287 0.033 0.000 0.913 489 K CB 0.206 32.688 32.500 -0.029 0.000 1.008 489 K HN 0.491 nan 8.250 nan 0.000 0.490 490 I N 2.833 123.529 120.570 0.210 0.000 2.556 490 I HA -0.049 3.997 4.170 -0.207 0.000 0.284 490 I C 1.192 177.334 176.117 0.043 0.000 1.114 490 I CA 0.622 61.981 61.300 0.100 0.000 1.418 490 I CB 0.466 38.463 38.000 -0.004 0.000 1.394 490 I HN 0.554 nan 8.210 nan 0.000 0.552 491 K N 5.130 125.563 120.400 0.056 0.000 2.436 491 K HA 0.325 4.521 4.320 -0.207 0.000 0.198 491 K C 0.210 176.917 176.600 0.179 0.000 1.174 491 K CA 0.409 56.730 56.287 0.056 0.000 0.951 491 K CB 0.999 33.488 32.500 -0.018 0.000 1.040 491 K HN 0.573 nan 8.250 nan 0.000 0.536 492 M N -0.030 119.705 119.600 0.224 0.000 2.446 492 M HA 0.393 4.749 4.480 -0.207 0.000 0.294 492 M C -1.846 174.665 176.300 0.352 0.000 1.158 492 M CA -0.681 54.810 55.300 0.318 0.000 0.899 492 M CB 2.275 35.110 32.600 0.391 0.000 1.687 492 M HN -0.046 nan 8.290 nan 0.000 0.455 493 F N 5.136 125.174 119.950 0.146 0.000 2.496 493 F HA 0.380 4.783 4.527 -0.207 0.000 0.341 493 F C -1.642 174.274 175.800 0.194 0.000 1.134 493 F CA -0.691 57.406 58.000 0.161 0.000 0.968 493 F CB 1.062 40.118 39.000 0.093 0.000 1.205 493 F HN 0.689 nan 8.300 nan 0.000 0.436 494 W N 9.046 130.585 121.300 0.399 0.000 2.316 494 W HA 0.331 4.867 4.660 -0.206 0.000 0.339 494 W C -1.076 175.491 176.519 0.079 0.000 1.002 494 W CA -1.039 56.399 57.345 0.155 0.000 1.465 494 W CB 0.794 30.378 29.460 0.206 0.000 1.300 494 W HN 0.488 nan 8.180 nan 0.000 0.378 495 K N 4.520 125.014 120.400 0.156 0.000 2.172 495 K HA 0.125 4.321 4.320 -0.207 0.000 0.276 495 K C -1.361 175.377 176.600 0.230 0.000 1.013 495 K CA -0.720 55.543 56.287 -0.040 0.000 0.913 495 K CB 1.814 34.066 32.500 -0.414 0.000 1.055 495 K HN 0.320 nan 8.250 nan 0.000 0.461 496 Y N 1.761 122.086 120.300 0.041 0.000 2.388 496 Y HA 0.334 4.760 4.550 -0.207 0.000 0.328 496 Y C 0.229 176.080 175.900 -0.081 0.000 0.963 496 Y CA 0.471 58.590 58.100 0.032 0.000 1.240 496 Y CB 0.909 39.366 38.460 -0.005 0.000 1.118 496 Y HN 0.931 nan 8.280 nan 0.000 0.484 497 G N 2.935 111.662 108.800 -0.123 0.000 2.796 497 G HA2 0.211 4.047 3.960 -0.207 0.000 0.571 497 G HA3 0.211 4.047 3.960 -0.207 0.000 0.571 497 G C -0.122 174.668 174.900 -0.183 0.000 1.370 497 G CA -0.351 44.669 45.100 -0.132 0.000 0.856 497 G HN 1.534 nan 8.290 nan 0.000 0.538 498 G N -1.147 107.529 108.800 -0.207 0.000 4.485 498 G HA2 0.713 4.549 3.960 -0.207 0.000 0.238 498 G HA3 0.713 4.549 3.960 -0.207 0.000 0.238 498 G C -1.436 173.313 174.900 -0.252 0.000 1.216 498 G CA 0.725 45.664 45.100 -0.269 0.000 0.611 498 G HN 0.782 nan 8.290 nan 0.000 0.422 499 P HA 0.091 nan 4.420 nan 0.000 0.272 499 P C 0.827 178.019 177.300 -0.181 0.000 1.276 499 P CA 0.188 63.169 63.100 -0.198 0.000 0.871 499 P CB 0.303 31.921 31.700 -0.138 0.000 1.313 500 H N 0.231 119.107 119.070 -0.323 0.000 2.492 500 H HA -0.052 4.380 4.556 -0.207 0.000 0.296 500 H C 1.854 176.819 175.328 -0.605 0.000 1.095 500 H CA 0.497 56.217 56.048 -0.546 0.000 1.281 500 H CB -0.347 28.973 29.762 -0.736 0.000 1.374 500 H HN 0.104 nan 8.280 nan 0.000 0.545 501 L N -0.417 120.609 121.223 -0.329 0.000 2.201 501 L HA -0.077 4.139 4.340 -0.207 0.000 0.212 501 L C 2.497 179.188 176.870 -0.298 0.000 1.105 501 L CA 1.066 55.685 54.840 -0.368 0.000 0.775 501 L CB 0.011 41.774 42.059 -0.492 0.000 0.913 501 L HN 0.326 nan 8.230 nan 0.000 0.440 502 G N -1.962 106.682 108.800 -0.259 0.000 3.159 502 G HA2 -0.006 3.830 3.960 -0.207 0.000 0.232 502 G HA3 -0.006 3.830 3.960 -0.207 0.000 0.232 502 G C 1.293 176.063 174.900 -0.218 0.000 1.116 502 G CA 0.755 45.709 45.100 -0.243 0.000 0.767 502 G HN 0.373 nan 8.290 nan 0.000 0.547 503 T N -3.424 110.990 114.554 -0.233 0.000 2.959 503 T HA 0.363 4.589 4.350 -0.207 0.000 0.254 503 T C 1.460 176.006 174.700 -0.257 0.000 1.003 503 T CA -0.196 61.769 62.100 -0.225 0.000 0.950 503 T CB 0.306 69.040 68.868 -0.224 0.000 1.090 503 T HN -0.096 nan 8.240 nan 0.000 0.503 504 M N 2.925 122.315 119.600 -0.350 0.000 2.297 504 M HA 0.463 4.819 4.480 -0.207 0.000 0.211 504 M C 0.623 176.823 176.300 -0.166 0.000 0.897 504 M CA 0.008 55.110 55.300 -0.329 0.000 1.820 504 M CB -0.243 31.987 32.600 -0.618 0.000 1.104 504 M HN 0.353 nan 8.290 nan 0.000 0.886 505 T N -2.284 112.232 114.554 -0.064 0.000 2.887 505 T HA 0.713 4.939 4.350 -0.207 0.000 0.288 505 T C -0.029 174.679 174.700 0.013 0.000 1.021 505 T CA -0.381 61.708 62.100 -0.018 0.000 1.000 505 T CB 1.515 70.387 68.868 0.007 0.000 1.034 505 T HN 0.887 nan 8.240 nan 0.000 0.467 506 A N 1.959 124.765 122.820 -0.024 0.000 2.208 506 A HA -0.163 4.033 4.320 -0.207 0.000 0.277 506 A C 1.523 179.105 177.584 -0.003 0.000 1.377 506 A CA 1.089 53.104 52.037 -0.037 0.000 0.758 506 A CB -2.448 16.529 19.000 -0.039 0.000 1.122 506 A HN 1.928 nan 8.150 nan 0.000 0.350 507 T N -1.683 112.864 114.554 -0.012 0.000 3.077 507 T HA -0.139 4.087 4.350 -0.207 0.000 0.269 507 T C 1.412 176.118 174.700 0.010 0.000 1.146 507 T CA 1.231 63.357 62.100 0.044 0.000 1.091 507 T CB -0.354 68.431 68.868 -0.138 0.000 0.892 507 T HN 0.600 nan 8.240 nan 0.000 0.533 508 N N 2.262 120.940 118.700 -0.037 0.000 2.272 508 N HA -0.108 4.508 4.740 -0.207 0.000 0.185 508 N C 2.133 177.630 175.510 -0.021 0.000 1.014 508 N CA 1.351 54.387 53.050 -0.023 0.000 0.870 508 N CB -0.346 38.142 38.487 0.001 0.000 0.975 508 N HN 0.759 nan 8.380 nan 0.000 0.433 509 R N -0.425 120.045 120.500 -0.049 0.000 2.120 509 R HA -0.109 4.107 4.340 -0.207 0.000 0.234 509 R C 1.319 177.479 176.300 -0.234 0.000 1.123 509 R CA 1.066 57.077 56.100 -0.148 0.000 0.975 509 R CB -0.869 29.292 30.300 -0.231 0.000 0.866 509 R HN 0.251 nan 8.270 nan 0.000 0.446 510 Y N 1.340 121.518 120.300 -0.204 0.000 2.352 510 Y HA 0.005 4.431 4.550 -0.207 0.000 0.292 510 Y C 2.751 178.481 175.900 -0.284 0.000 1.136 510 Y CA 1.198 59.152 58.100 -0.243 0.000 1.227 510 Y CB -0.106 38.239 38.460 -0.193 0.000 0.991 510 Y HN 0.264 nan 8.280 nan 0.000 0.545 511 A N 0.123 122.868 122.820 -0.124 0.000 1.898 511 A HA -0.107 4.089 4.320 -0.207 0.000 0.214 511 A C 2.125 179.692 177.584 -0.029 0.000 1.183 511 A CA 1.116 53.025 52.037 -0.213 0.000 0.622 511 A CB -0.309 18.684 19.000 -0.012 0.000 0.824 511 A HN 0.318 nan 8.150 nan 0.000 0.444 512 K N 0.086 120.485 120.400 -0.002 0.000 2.097 512 K HA -0.184 4.012 4.320 -0.207 0.000 0.206 512 K C 2.137 178.741 176.600 0.006 0.000 1.049 512 K CA 1.787 58.097 56.287 0.039 0.000 0.933 512 K CB -0.494 32.015 32.500 0.014 0.000 0.717 512 K HN 0.803 nan 8.250 nan 0.000 0.442 513 M N -1.081 118.437 119.600 -0.137 0.000 2.213 513 M HA -0.156 4.200 4.480 -0.207 0.000 0.263 513 M C 1.345 177.569 176.300 -0.127 0.000 1.062 513 M CA 1.686 56.862 55.300 -0.206 0.000 1.105 513 M CB -0.722 31.629 32.600 -0.415 0.000 1.385 513 M HN -0.008 nan 8.290 nan 0.000 0.417 514 Y N 2.202 122.485 120.300 -0.028 0.000 2.421 514 Y HA -0.096 4.330 4.550 -0.207 0.000 0.292 514 Y C 2.631 178.615 175.900 0.141 0.000 1.136 514 Y CA 1.713 59.848 58.100 0.057 0.000 1.255 514 Y CB -0.475 38.005 38.460 0.032 0.000 0.991 514 Y HN 0.526 nan 8.280 nan 0.000 0.552 515 T N -3.238 111.485 114.554 0.282 0.000 3.144 515 T HA -0.022 4.204 4.350 -0.207 0.000 0.249 515 T C 0.423 175.224 174.700 0.168 0.000 1.089 515 T CA -0.169 62.065 62.100 0.223 0.000 0.989 515 T CB -0.479 68.508 68.868 0.198 0.000 0.992 515 T HN 0.233 nan 8.240 nan 0.000 0.540 516 H N 3.080 122.198 119.070 0.080 0.000 2.803 516 H HA 0.070 4.502 4.556 -0.206 0.000 0.330 516 H C 0.462 175.832 175.328 0.071 0.000 1.057 516 H CA 0.376 56.454 56.048 0.051 0.000 1.458 516 H CB 1.076 30.841 29.762 0.005 0.000 1.470 516 H HN 0.341 nan 8.280 nan 0.000 0.560 517 D N 2.059 122.299 120.400 -0.266 0.000 2.378 517 D HA -0.173 4.343 4.640 -0.207 0.000 0.222 517 D C 1.606 177.919 176.300 0.021 0.000 0.980 517 D CA 0.907 54.856 54.000 -0.085 0.000 0.907 517 D CB -0.155 40.579 40.800 -0.110 0.000 0.899 517 D HN 0.405 nan 8.370 nan 0.000 0.527 518 S N -0.386 115.401 115.700 0.145 0.000 2.461 518 S HA -0.011 4.335 4.470 -0.207 0.000 0.228 518 S C 1.066 175.772 174.600 0.178 0.000 1.005 518 S CA -0.352 57.978 58.200 0.217 0.000 0.942 518 S CB -0.477 62.940 63.200 0.361 0.000 0.776 518 S HN 0.263 nan 8.310 nan 0.000 0.514 519 L N 2.594 123.940 121.223 0.205 0.000 2.385 519 L HA 0.250 4.466 4.340 -0.207 0.000 0.285 519 L C 0.951 177.949 176.870 0.213 0.000 1.125 519 L CA -0.185 54.767 54.840 0.188 0.000 0.890 519 L CB 0.494 42.666 42.059 0.190 0.000 1.251 519 L HN 0.372 nan 8.230 nan 0.000 0.445 520 E N 3.176 123.513 120.200 0.228 0.000 2.285 520 E HA -0.043 4.183 4.350 -0.207 0.000 0.194 520 E C -0.413 176.445 176.600 0.430 0.000 0.997 520 E CA 0.617 57.191 56.400 0.290 0.000 0.845 520 E CB 0.402 30.255 29.700 0.255 0.000 0.782 520 E HN 0.306 nan 8.360 nan 0.000 0.491 521 F N 0.052 120.091 119.950 0.147 0.000 2.654 521 F HA 0.285 4.688 4.527 -0.206 0.000 0.314 521 F C -1.810 174.028 175.800 0.063 0.000 1.116 521 F CA -1.169 56.864 58.000 0.056 0.000 1.017 521 F CB 1.505 40.569 39.000 0.107 0.000 1.285 521 F HN -0.409 nan 8.300 nan 0.000 0.448 522 V N 5.987 125.518 119.914 -0.638 0.000 2.525 522 V HA 0.651 4.647 4.120 -0.207 0.000 0.299 522 V C -1.009 174.598 176.094 -0.812 0.000 1.034 522 V CA -0.821 61.198 62.300 -0.469 0.000 0.863 522 V CB 1.690 33.454 31.823 -0.099 0.000 0.999 522 V HN 0.615 nan 8.190 nan 0.000 0.423 523 V N 2.985 122.504 119.914 -0.659 0.000 2.513 523 V HA 0.677 4.673 4.120 -0.207 0.000 0.299 523 V C 0.053 175.959 176.094 -0.315 0.000 1.035 523 V CA -0.459 61.478 62.300 -0.605 0.000 0.889 523 V CB 1.975 33.313 31.823 -0.808 0.000 0.988 523 V HN 0.818 nan 8.190 nan 0.000 0.440 524 S N 3.130 118.685 115.700 -0.242 0.000 2.596 524 S HA 0.419 4.765 4.470 -0.207 0.000 0.318 524 S C -0.675 173.875 174.600 -0.082 0.000 1.097 524 S CA -0.548 57.565 58.200 -0.145 0.000 1.080 524 S CB 1.120 64.196 63.200 -0.207 0.000 0.991 524 S HN 0.842 nan 8.310 nan 0.000 0.471 525 Q N 3.898 123.717 119.800 0.032 0.000 2.462 525 Q HA 0.587 4.803 4.340 -0.207 0.000 0.247 525 Q C -0.961 174.903 176.000 -0.227 0.000 1.044 525 Q CA -0.234 55.573 55.803 0.007 0.000 0.803 525 Q CB 0.484 29.380 28.738 0.265 0.000 1.190 525 Q HN 0.689 nan 8.270 nan 0.000 0.507 526 S N 2.545 118.106 115.700 -0.230 0.000 2.806 526 S HA 0.526 4.872 4.470 -0.207 0.000 0.306 526 S C 0.525 174.941 174.600 -0.306 0.000 1.167 526 S CA -0.721 57.307 58.200 -0.288 0.000 0.847 526 S CB 0.895 63.968 63.200 -0.211 0.000 1.216 526 S HN 0.643 nan 8.310 nan 0.000 0.532 527 I N -0.850 119.499 120.570 -0.369 0.000 2.899 527 I HA 0.223 4.269 4.170 -0.207 0.000 0.257 527 I C -0.143 175.566 176.117 -0.679 0.000 1.115 527 I CA 0.468 61.371 61.300 -0.662 0.000 1.451 527 I CB 0.257 37.552 38.000 -1.175 0.000 1.251 527 I HN 0.311 nan 8.210 nan 0.000 0.456 528 W N 0.467 121.706 121.300 -0.101 0.000 2.606 528 W HA 0.287 4.823 4.660 -0.207 0.000 0.332 528 W C -0.731 175.736 176.519 -0.086 0.000 1.052 528 W CA -1.009 56.295 57.345 -0.068 0.000 1.223 528 W CB 1.261 30.676 29.460 -0.075 0.000 1.383 528 W HN -0.161 nan 8.180 nan 0.000 0.524 529 F N 4.437 124.370 119.950 -0.029 0.000 2.566 529 F HA 0.125 4.528 4.527 -0.206 0.000 0.349 529 F C 0.345 176.027 175.800 -0.198 0.000 1.245 529 F CA 0.251 58.078 58.000 -0.288 0.000 1.169 529 F CB -0.292 38.323 39.000 -0.641 0.000 1.470 529 F HN 0.337 nan 8.300 nan 0.000 0.634 530 E N 2.154 122.123 120.200 -0.384 0.000 2.449 530 E HA 0.639 4.865 4.350 -0.207 0.000 0.278 530 E C 0.550 176.983 176.600 -0.278 0.000 1.059 530 E CA -0.854 55.368 56.400 -0.296 0.000 0.854 530 E CB 0.405 30.039 29.700 -0.111 0.000 1.465 530 E HN 0.535 nan 8.360 nan 0.000 0.462 531 G N 1.237 109.945 108.800 -0.154 0.000 2.690 531 G HA2 -0.454 3.382 3.960 -0.207 0.000 0.334 531 G HA3 -0.454 3.382 3.960 -0.207 0.000 0.334 531 G C 0.706 175.574 174.900 -0.054 0.000 1.250 531 G CA 1.033 46.082 45.100 -0.084 0.000 0.994 531 G HN 0.711 nan 8.290 nan 0.000 0.549 532 E N 0.289 120.423 120.200 -0.109 0.000 2.358 532 E HA 0.155 4.381 4.350 -0.207 0.000 0.195 532 E C 2.698 179.219 176.600 -0.132 0.000 1.010 532 E CA 0.589 56.951 56.400 -0.062 0.000 0.856 532 E CB -0.011 29.594 29.700 -0.160 0.000 0.795 532 E HN 0.331 nan 8.360 nan 0.000 0.504 533 V N 1.622 121.362 119.914 -0.289 0.000 2.278 533 V HA -0.233 3.763 4.120 -0.207 0.000 0.251 533 V C -1.028 174.781 176.094 -0.476 0.000 1.062 533 V CA 1.873 63.930 62.300 -0.405 0.000 1.038 533 V CB -1.433 30.088 31.823 -0.504 0.000 0.646 533 V HN 0.218 nan 8.190 nan 0.000 0.447 534 P HA -0.011 nan 4.420 nan 0.000 0.259 534 P C 0.568 177.651 177.300 -0.361 0.000 1.307 534 P CA 1.036 63.831 63.100 -0.510 0.000 0.768 534 P CB -0.401 30.887 31.700 -0.687 0.000 1.199 535 F N -1.333 118.423 119.950 -0.324 0.000 2.724 535 F HA 0.335 4.738 4.527 -0.207 0.000 0.306 535 F C 1.533 177.154 175.800 -0.299 0.000 1.100 535 F CA -0.353 57.403 58.000 -0.406 0.000 1.255 535 F CB -0.162 38.194 39.000 -1.074 0.000 1.072 535 F HN -0.192 nan 8.300 nan 0.000 0.589 536 A N 0.237 123.013 122.820 -0.074 0.000 2.346 536 A HA 0.191 4.387 4.320 -0.207 0.000 0.252 536 A C 0.877 178.446 177.584 -0.024 0.000 1.089 536 A CA -0.120 51.853 52.037 -0.106 0.000 0.797 536 A CB 0.206 19.093 19.000 -0.188 0.000 1.047 536 A HN 0.197 nan 8.150 nan 0.000 0.494 537 D N -0.632 119.616 120.400 -0.253 0.000 2.277 537 D HA 0.135 4.651 4.640 -0.207 0.000 0.209 537 D C 0.048 176.286 176.300 -0.102 0.000 0.970 537 D CA 1.073 54.869 54.000 -0.340 0.000 0.874 537 D CB 0.271 40.451 40.800 -1.034 0.000 0.982 537 D HN 0.284 nan 8.370 nan 0.000 0.504 538 I N 1.487 121.957 120.570 -0.166 0.000 2.534 538 I HA 0.331 4.377 4.170 -0.207 0.000 0.288 538 I C -0.531 175.505 176.117 -0.134 0.000 1.077 538 I CA -0.566 60.704 61.300 -0.050 0.000 1.051 538 I CB 2.338 40.352 38.000 0.023 0.000 1.234 538 I HN -0.244 nan 8.210 nan 0.000 0.425 539 I N 6.492 126.987 120.570 -0.125 0.000 2.406 539 I HA 0.436 4.482 4.170 -0.207 0.000 0.290 539 I C -0.598 175.390 176.117 -0.215 0.000 0.999 539 I CA -0.632 60.551 61.300 -0.195 0.000 1.124 539 I CB 1.924 39.761 38.000 -0.272 0.000 1.289 539 I HN 0.224 nan 8.210 nan 0.000 0.441 540 L N 7.729 128.846 121.223 -0.177 0.000 2.313 540 L HA 0.500 4.716 4.340 -0.207 0.000 0.283 540 L C -2.544 174.267 176.870 -0.097 0.000 1.013 540 L CA -1.974 52.753 54.840 -0.187 0.000 0.816 540 L CB 1.563 43.657 42.059 0.058 0.000 1.236 540 L HN 0.241 nan 8.230 nan 0.000 0.419 541 P HA 0.236 nan 4.420 nan 0.000 0.282 541 P C -0.808 176.555 177.300 0.105 0.000 1.274 541 P CA -0.074 63.017 63.100 -0.015 0.000 0.770 541 P CB 1.258 32.955 31.700 -0.005 0.000 0.867 542 A N 3.144 125.918 122.820 -0.076 0.000 2.311 542 A HA 0.697 4.893 4.320 -0.207 0.000 0.334 542 A C 0.146 177.630 177.584 -0.167 0.000 1.139 542 A CA -0.480 51.496 52.037 -0.102 0.000 0.830 542 A CB 0.683 19.558 19.000 -0.209 0.000 1.234 542 A HN 0.709 nan 8.150 nan 0.000 0.483 543 C N 0.137 119.369 119.300 -0.112 0.000 2.401 543 C HA 0.891 5.227 4.460 -0.207 0.000 0.356 543 C C 0.981 175.913 174.990 -0.096 0.000 1.192 543 C CA 0.033 58.981 59.018 -0.116 0.000 2.028 543 C CB 0.435 28.156 27.740 -0.032 0.000 2.344 543 C HN 1.167 nan 8.230 nan 0.000 0.525 544 T N 0.127 114.651 114.554 -0.050 0.000 2.726 544 T HA 0.153 4.379 4.350 -0.207 0.000 0.294 544 T C 1.201 176.012 174.700 0.184 0.000 1.013 544 T CA 0.275 62.453 62.100 0.130 0.000 0.996 544 T CB 0.296 69.385 68.868 0.368 0.000 1.016 544 T HN 0.907 nan 8.240 nan 0.000 0.529 545 N N -0.075 118.776 118.700 0.252 0.000 2.512 545 N HA -0.079 4.537 4.740 -0.207 0.000 0.183 545 N C 1.045 176.564 175.510 0.014 0.000 1.073 545 N CA 0.689 53.808 53.050 0.115 0.000 0.911 545 N CB -0.527 37.999 38.487 0.065 0.000 0.964 545 N HN 0.594 nan 8.380 nan 0.000 0.447 546 F N 1.022 121.004 119.950 0.053 0.000 2.780 546 F HA 0.159 4.562 4.527 -0.207 0.000 0.299 546 F C 1.138 176.900 175.800 -0.062 0.000 1.146 546 F CA 0.364 58.366 58.000 0.003 0.000 1.428 546 F CB 0.140 39.173 39.000 0.055 0.000 1.115 546 F HN 0.062 nan 8.300 nan 0.000 0.583 547 E N 0.217 120.471 120.200 0.091 0.000 2.569 547 E HA 0.185 4.411 4.350 -0.207 0.000 0.205 547 E C 0.110 176.678 176.600 -0.054 0.000 1.006 547 E CA -0.234 56.169 56.400 0.004 0.000 0.985 547 E CB 0.417 30.134 29.700 0.027 0.000 1.060 547 E HN 0.326 nan 8.360 nan 0.000 0.460 548 R N -1.074 119.366 120.500 -0.099 0.000 2.716 548 R HA 0.414 4.630 4.340 -0.207 0.000 0.271 548 R C -1.639 174.594 176.300 -0.112 0.000 1.028 548 R CA -1.035 55.022 56.100 -0.072 0.000 0.883 548 R CB 0.554 30.901 30.300 0.078 0.000 1.250 548 R HN -0.100 nan 8.270 nan 0.000 0.465 549 W N 1.027 122.403 121.300 0.126 0.000 2.315 549 W HA 0.471 5.007 4.660 -0.207 0.000 0.316 549 W C 0.138 176.738 176.519 0.135 0.000 1.211 549 W CA 0.511 57.947 57.345 0.151 0.000 1.201 549 W CB 1.073 30.654 29.460 0.202 0.000 1.184 549 W HN 0.490 nan 8.180 nan 0.000 0.544 550 D N 1.236 121.877 120.400 0.401 0.000 2.838 550 D HA 0.523 5.039 4.640 -0.207 0.000 0.334 550 D C -1.724 174.755 176.300 0.298 0.000 1.315 550 D CA -0.699 53.455 54.000 0.257 0.000 0.917 550 D CB 1.949 42.833 40.800 0.139 0.000 1.435 550 D HN 0.352 nan 8.370 nan 0.000 0.517 551 I N 0.319 120.999 120.570 0.184 0.000 2.841 551 I HA 0.540 4.586 4.170 -0.207 0.000 0.298 551 I C -1.534 174.684 176.117 0.168 0.000 1.304 551 I CA -0.030 61.445 61.300 0.291 0.000 1.019 551 I CB 1.651 39.919 38.000 0.448 0.000 1.282 551 I HN 0.599 nan 8.210 nan 0.000 0.432 552 S N 4.028 119.904 115.700 0.295 0.000 2.636 552 S HA 0.472 4.818 4.470 -0.207 0.000 0.266 552 S C -1.483 173.308 174.600 0.319 0.000 1.147 552 S CA -0.884 57.478 58.200 0.269 0.000 0.815 552 S CB 1.708 64.922 63.200 0.023 0.000 1.119 552 S HN 0.824 nan 8.310 nan 0.000 0.470 553 E N 0.352 120.791 120.200 0.397 0.000 2.238 553 E HA 0.510 4.736 4.350 -0.207 0.000 0.267 553 E C -1.202 175.773 176.600 0.626 0.000 0.887 553 E CA -0.950 55.656 56.400 0.343 0.000 0.769 553 E CB 0.975 30.802 29.700 0.213 0.000 1.187 553 E HN 0.533 nan 8.360 nan 0.000 0.416 554 F N 4.276 124.415 119.950 0.315 0.000 2.514 554 F HA 0.038 4.443 4.527 -0.204 0.000 0.399 554 F C 0.966 176.960 175.800 0.324 0.000 1.011 554 F CA 1.177 59.330 58.000 0.254 0.000 1.109 554 F CB -0.861 38.242 39.000 0.172 0.000 0.980 554 F HN 0.788 nan 8.300 nan 0.000 0.538 555 A N 3.775 126.982 122.820 0.646 0.000 2.910 555 A HA -0.334 3.862 4.320 -0.207 0.000 0.267 555 A C 0.837 178.799 177.584 0.631 0.000 1.310 555 A CA 1.084 53.423 52.037 0.503 0.000 0.934 555 A CB -2.587 16.535 19.000 0.203 0.000 1.057 555 A HN 0.784 nan 8.150 nan 0.000 0.742 556 N N -0.265 118.845 118.700 0.683 0.000 2.402 556 N HA 0.290 4.906 4.740 -0.207 0.000 0.259 556 N C 0.883 176.507 175.510 0.191 0.000 1.167 556 N CA 0.383 53.706 53.050 0.454 0.000 0.949 556 N CB 0.365 39.122 38.487 0.450 0.000 1.212 556 N HN 0.660 nan 8.380 nan 0.000 0.493 557 C N 2.697 122.021 119.300 0.041 0.000 2.543 557 C HA 0.284 4.620 4.460 -0.207 0.000 0.289 557 C C 1.399 176.092 174.990 -0.495 0.000 1.368 557 C CA 1.154 59.842 59.018 -0.550 0.000 1.778 557 C CB -0.948 26.766 27.740 -0.043 0.000 2.155 557 C HN 0.880 nan 8.230 nan 0.000 0.529 558 S N -1.106 114.458 115.700 -0.228 0.000 3.368 558 S HA 0.116 4.462 4.470 -0.207 0.000 0.632 558 S C 1.080 175.451 174.600 -0.382 0.000 2.690 558 S CA 2.160 60.190 58.200 -0.284 0.000 3.124 558 S CB -1.694 61.436 63.200 -0.117 0.000 0.317 558 S HN 2.649 nan 8.310 nan 0.000 1.617 559 G N 0.568 109.060 108.800 -0.512 0.000 2.620 559 G HA2 -0.369 3.467 3.960 -0.207 0.000 0.315 559 G HA3 -0.369 3.467 3.960 -0.207 0.000 0.315 559 G C 0.643 175.209 174.900 -0.556 0.000 1.179 559 G CA 1.175 46.011 45.100 -0.439 0.000 0.971 559 G HN 1.472 nan 8.290 nan 0.000 0.544 560 Y N 1.424 121.678 120.300 -0.077 0.000 2.553 560 Y HA 0.448 4.873 4.550 -0.208 0.000 0.303 560 Y C 1.307 177.145 175.900 -0.103 0.000 1.194 560 Y CA 0.626 58.676 58.100 -0.083 0.000 1.305 560 Y CB 0.142 38.553 38.460 -0.082 0.000 1.045 560 Y HN 0.273 nan 8.280 nan 0.000 0.514 561 I N 0.287 120.796 120.570 -0.102 0.000 2.917 561 I HA 0.241 4.287 4.170 -0.207 0.000 0.292 561 I C -2.838 173.035 176.117 -0.408 0.000 1.510 561 I CA -1.977 59.209 61.300 -0.190 0.000 0.858 561 I CB 0.904 38.861 38.000 -0.072 0.000 1.862 561 I HN -0.229 nan 8.210 nan 0.000 0.615 562 P HA 0.015 nan 4.420 nan 0.000 0.262 562 P C -0.165 176.843 177.300 -0.488 0.000 1.182 562 P CA 0.581 63.168 63.100 -0.855 0.000 0.761 562 P CB 0.277 31.199 31.700 -1.297 0.000 0.795 563 D N 1.362 121.572 120.400 -0.317 0.000 2.772 563 D HA -0.205 4.311 4.640 -0.207 0.000 0.233 563 D C 0.551 176.345 176.300 -0.843 0.000 1.143 563 D CA 1.075 54.739 54.000 -0.560 0.000 0.700 563 D CB -1.817 38.770 40.800 -0.355 0.000 1.076 563 D HN 0.670 nan 8.370 nan 0.000 0.430 564 N N -0.495 117.918 118.700 -0.478 0.000 2.521 564 N HA -0.155 4.461 4.740 -0.207 0.000 0.188 564 N C 1.762 177.135 175.510 -0.228 0.000 1.146 564 N CA 0.349 53.190 53.050 -0.350 0.000 0.893 564 N CB -0.425 37.951 38.487 -0.186 0.000 0.975 564 N HN 0.545 nan 8.380 nan 0.000 0.451 565 Y N 0.043 120.375 120.300 0.054 0.000 2.497 565 Y HA -0.076 4.351 4.550 -0.205 0.000 0.292 565 Y C 2.009 177.929 175.900 0.034 0.000 1.137 565 Y CA 0.274 58.421 58.100 0.078 0.000 1.285 565 Y CB -0.741 37.818 38.460 0.166 0.000 0.991 565 Y HN 0.299 nan 8.280 nan 0.000 0.556 566 Q N 0.999 120.675 119.800 -0.208 0.000 2.557 566 Q HA -0.034 4.182 4.340 -0.207 0.000 0.217 566 Q C 1.232 177.203 176.000 -0.050 0.000 0.978 566 Q CA 0.841 56.632 55.803 -0.020 0.000 0.950 566 Q CB -0.443 28.249 28.738 -0.077 0.000 0.991 566 Q HN 0.647 nan 8.270 nan 0.000 0.533 567 L N 0.062 121.231 121.223 -0.089 0.000 2.341 567 L HA 0.080 4.296 4.340 -0.207 0.000 0.214 567 L C 0.600 177.393 176.870 -0.130 0.000 1.115 567 L CA -0.195 54.576 54.840 -0.116 0.000 0.820 567 L CB 0.289 42.267 42.059 -0.135 0.000 0.944 567 L HN 0.366 nan 8.230 nan 0.000 0.452 568 C N -0.579 118.635 119.300 -0.144 0.000 2.349 568 C HA 0.222 4.558 4.460 -0.207 0.000 0.361 568 C C 1.696 176.734 174.990 0.080 0.000 1.189 568 C CA -0.990 57.922 59.018 -0.177 0.000 2.155 568 C CB 0.964 28.405 27.740 -0.497 0.000 2.336 568 C HN 0.325 nan 8.230 nan 0.000 0.540 569 N N 0.161 118.977 118.700 0.193 0.000 2.457 569 N HA 0.001 4.617 4.740 -0.207 0.000 0.180 569 N C -0.231 175.358 175.510 0.132 0.000 1.050 569 N CA 1.024 54.255 53.050 0.302 0.000 0.906 569 N CB -0.102 38.550 38.487 0.276 0.000 0.968 569 N HN 0.747 nan 8.380 nan 0.000 0.445 570 H N -1.396 117.899 119.070 0.374 0.000 3.046 570 H HA 0.366 4.799 4.556 -0.204 0.000 0.361 570 H C -0.520 174.954 175.328 0.244 0.000 1.235 570 H CA -0.700 55.549 56.048 0.334 0.000 1.146 570 H CB 1.315 31.300 29.762 0.372 0.000 1.859 570 H HN -0.208 nan 8.280 nan 0.000 0.548 571 R N 1.531 122.180 120.500 0.248 0.000 2.216 571 R HA 0.412 4.628 4.340 -0.207 0.000 0.332 571 R C -0.945 175.414 176.300 0.097 0.000 1.056 571 R CA -0.528 55.651 56.100 0.132 0.000 0.901 571 R CB 0.710 30.977 30.300 -0.055 0.000 1.039 571 R HN 0.210 nan 8.270 nan 0.000 0.456 572 V N 6.237 126.291 119.914 0.234 0.000 2.334 572 V HA 0.357 4.354 4.120 -0.207 0.000 0.281 572 V C 0.183 176.380 176.094 0.170 0.000 1.016 572 V CA -0.609 61.811 62.300 0.201 0.000 0.832 572 V CB 1.493 33.507 31.823 0.319 0.000 0.999 572 V HN 0.645 nan 8.190 nan 0.000 0.439 573 I N 5.057 125.694 120.570 0.112 0.000 2.321 573 I HA 0.546 4.592 4.170 -0.207 0.000 0.291 573 I C 0.284 176.636 176.117 0.391 0.000 0.998 573 I CA 0.123 61.466 61.300 0.072 0.000 1.227 573 I CB 1.690 39.582 38.000 -0.181 0.000 1.368 573 I HN 0.740 nan 8.210 nan 0.000 0.466 574 S N 6.343 122.276 115.700 0.390 0.000 2.570 574 S HA 0.653 4.999 4.470 -0.207 0.000 0.286 574 S C -0.837 174.002 174.600 0.399 0.000 1.099 574 S CA -0.936 57.500 58.200 0.394 0.000 0.913 574 S CB 2.247 65.565 63.200 0.196 0.000 1.085 574 S HN 0.468 nan 8.310 nan 0.000 0.480 575 L N 1.585 122.887 121.223 0.131 0.000 2.331 575 L HA 0.405 4.621 4.340 -0.207 0.000 0.278 575 L C -0.196 176.748 176.870 0.123 0.000 1.106 575 L CA 0.188 55.118 54.840 0.149 0.000 0.824 575 L CB 0.688 42.631 42.059 -0.193 0.000 1.142 575 L HN 0.770 nan 8.230 nan 0.000 0.443 576 Q N 5.318 125.235 119.800 0.195 0.000 2.503 576 Q HA 0.472 4.688 4.340 -0.207 0.000 0.227 576 Q C -0.301 175.748 176.000 0.082 0.000 1.109 576 Q CA -0.491 55.350 55.803 0.062 0.000 0.922 576 Q CB 0.988 29.756 28.738 0.050 0.000 1.249 576 Q HN 0.850 nan 8.270 nan 0.000 0.530 577 A N 2.878 125.678 122.820 -0.034 0.000 2.401 577 A HA 0.119 4.315 4.320 -0.207 0.000 0.259 577 A C 0.133 177.380 177.584 -0.563 0.000 1.103 577 A CA -0.364 51.552 52.037 -0.201 0.000 0.789 577 A CB 0.336 19.262 19.000 -0.124 0.000 1.035 577 A HN 0.657 nan 8.150 nan 0.000 0.491 578 K N 2.890 122.493 120.400 -1.329 0.000 2.165 578 K HA 0.121 4.317 4.320 -0.207 0.000 0.270 578 K C 0.449 176.732 176.600 -0.528 0.000 1.091 578 K CA -0.304 55.401 56.287 -0.971 0.000 1.019 578 K CB -0.541 31.092 32.500 -1.444 0.000 1.101 578 K HN 0.733 nan 8.250 nan 0.000 0.397 579 C N 4.413 123.572 119.300 -0.236 0.000 2.440 579 C HA 0.016 4.352 4.460 -0.207 0.000 0.278 579 C C 1.302 176.287 174.990 -0.008 0.000 1.295 579 C CA -0.018 58.962 59.018 -0.064 0.000 1.738 579 C CB -0.993 26.802 27.740 0.092 0.000 1.987 579 C HN 0.847 nan 8.230 nan 0.000 0.492 580 I N -3.035 117.537 120.570 0.004 0.000 3.174 580 I HA 0.566 4.612 4.170 -0.207 0.000 0.313 580 I C -0.934 175.196 176.117 0.023 0.000 1.155 580 I CA -0.733 60.595 61.300 0.047 0.000 0.977 580 I CB 1.075 39.143 38.000 0.114 0.000 1.248 580 I HN -0.198 nan 8.210 nan 0.000 0.453 581 E N 2.146 122.378 120.200 0.052 0.000 2.390 581 E HA 0.338 4.564 4.350 -0.207 0.000 0.261 581 E C -2.368 174.265 176.600 0.055 0.000 1.076 581 E CA -1.465 54.965 56.400 0.050 0.000 0.905 581 E CB 0.271 30.010 29.700 0.065 0.000 0.984 581 E HN 0.414 nan 8.360 nan 0.000 0.427 582 P HA -0.076 nan 4.420 nan 0.000 0.263 582 P C -0.508 176.826 177.300 0.057 0.000 1.175 582 P CA 0.202 63.326 63.100 0.041 0.000 0.761 582 P CB 0.396 32.120 31.700 0.040 0.000 0.794 583 V N 3.894 123.833 119.914 0.042 0.000 2.555 583 V HA 0.373 4.369 4.120 -0.207 0.000 0.286 583 V C 1.362 177.489 176.094 0.054 0.000 1.044 583 V CA 1.158 63.496 62.300 0.063 0.000 1.026 583 V CB -0.167 31.685 31.823 0.048 0.000 0.981 583 V HN 1.063 nan 8.190 nan 0.000 0.480 584 G N 4.958 113.802 108.800 0.074 0.000 2.566 584 G HA2 -0.278 3.558 3.960 -0.207 0.000 0.280 584 G HA3 -0.278 3.558 3.960 -0.207 0.000 0.280 584 G C 0.389 175.367 174.900 0.130 0.000 1.225 584 G CA 0.529 45.680 45.100 0.085 0.000 0.966 584 G HN 0.721 nan 8.290 nan 0.000 0.560 585 E N 1.039 121.346 120.200 0.178 0.000 2.394 585 E HA 0.326 4.552 4.350 -0.207 0.000 0.191 585 E C 1.288 178.137 176.600 0.415 0.000 1.044 585 E CA 0.429 57.011 56.400 0.302 0.000 0.939 585 E CB 0.076 29.987 29.700 0.351 0.000 1.089 585 E HN 0.659 nan 8.360 nan 0.000 0.456 586 S N 0.943 116.781 115.700 0.229 0.000 2.600 586 S HA 0.436 4.782 4.470 -0.207 0.000 0.265 586 S C 0.142 174.834 174.600 0.152 0.000 1.325 586 S CA -0.590 57.742 58.200 0.219 0.000 1.002 586 S CB 0.820 64.046 63.200 0.043 0.000 0.921 586 S HN 0.225 nan 8.310 nan 0.000 0.554 587 M N 0.033 119.688 119.600 0.091 0.000 2.644 587 M HA 0.518 4.874 4.480 -0.207 0.000 0.273 587 M C -0.518 175.765 176.300 -0.029 0.000 1.253 587 M CA -0.970 54.302 55.300 -0.048 0.000 0.852 587 M CB 1.696 34.127 32.600 -0.282 0.000 1.708 587 M HN 0.716 nan 8.290 nan 0.000 0.471 588 S N -0.356 115.347 115.700 0.006 0.000 2.572 588 S HA 0.097 4.443 4.470 -0.207 0.000 0.279 588 S C 0.303 174.929 174.600 0.042 0.000 1.341 588 S CA -0.078 58.162 58.200 0.066 0.000 1.043 588 S CB 0.528 63.824 63.200 0.160 0.000 0.887 588 S HN 0.757 nan 8.310 nan 0.000 0.516 589 D N 0.766 121.208 120.400 0.069 0.000 2.158 589 D HA -0.176 4.340 4.640 -0.207 0.000 0.197 589 D C 1.399 177.708 176.300 0.015 0.000 0.995 589 D CA 1.716 55.703 54.000 -0.022 0.000 0.846 589 D CB -0.253 40.668 40.800 0.202 0.000 0.941 589 D HN 0.838 nan 8.370 nan 0.000 0.456 590 Y N 1.794 122.199 120.300 0.175 0.000 2.181 590 Y HA -0.176 4.250 4.550 -0.207 0.000 0.288 590 Y C 2.190 178.254 175.900 0.272 0.000 1.146 590 Y CA 1.374 59.674 58.100 0.333 0.000 1.164 590 Y CB 0.192 38.837 38.460 0.309 0.000 0.982 590 Y HN -0.195 nan 8.280 nan 0.000 0.515 591 E N 0.256 120.554 120.200 0.163 0.000 2.274 591 E HA -0.111 4.115 4.350 -0.207 0.000 0.194 591 E C 2.229 178.728 176.600 -0.168 0.000 0.996 591 E CA 0.953 57.363 56.400 0.016 0.000 0.840 591 E CB -0.116 29.604 29.700 0.033 0.000 0.772 591 E HN 0.623 nan 8.360 nan 0.000 0.491 592 I N -0.234 120.199 120.570 -0.228 0.000 2.233 592 I HA -0.264 3.782 4.170 -0.207 0.000 0.243 592 I C 2.055 178.064 176.117 -0.180 0.000 1.093 592 I CA 1.045 62.170 61.300 -0.291 0.000 1.380 592 I CB -0.317 37.537 38.000 -0.243 0.000 1.067 592 I HN 0.106 nan 8.210 nan 0.000 0.413 593 Y N 0.296 120.471 120.300 -0.209 0.000 2.293 593 Y HA -0.210 4.216 4.550 -0.207 0.000 0.291 593 Y C 2.795 178.386 175.900 -0.515 0.000 1.137 593 Y CA 0.679 58.387 58.100 -0.654 0.000 1.202 593 Y CB -0.195 37.740 38.460 -0.875 0.000 0.990 593 Y HN 0.062 nan 8.280 nan 0.000 0.537 594 R N 0.339 120.762 120.500 -0.128 0.000 2.092 594 R HA -0.177 4.039 4.340 -0.207 0.000 0.231 594 R C 2.132 178.453 176.300 0.036 0.000 1.119 594 R CA 1.124 57.249 56.100 0.042 0.000 0.970 594 R CB -0.339 29.988 30.300 0.046 0.000 0.864 594 R HN 0.320 nan 8.270 nan 0.000 0.440 595 L N 0.084 121.268 121.223 -0.066 0.000 2.056 595 L HA -0.055 4.161 4.340 -0.207 0.000 0.207 595 L C 1.673 178.510 176.870 -0.055 0.000 1.078 595 L CA 1.710 56.482 54.840 -0.112 0.000 0.749 595 L CB -0.610 41.282 42.059 -0.278 0.000 0.901 595 L HN 0.114 nan 8.230 nan 0.000 0.433 596 F N -0.105 119.851 119.950 0.011 0.000 2.134 596 F HA -0.194 4.209 4.527 -0.207 0.000 0.299 596 F C 2.523 178.453 175.800 0.217 0.000 1.097 596 F CA 1.334 59.411 58.000 0.129 0.000 1.264 596 F CB -0.683 38.392 39.000 0.125 0.000 1.001 596 F HN 0.214 nan 8.300 nan 0.000 0.479 597 A N -0.175 122.881 122.820 0.395 0.000 1.940 597 A HA -0.275 3.921 4.320 -0.207 0.000 0.219 597 A C 2.176 179.898 177.584 0.230 0.000 1.176 597 A CA 2.024 54.250 52.037 0.315 0.000 0.631 597 A CB -0.748 18.394 19.000 0.237 0.000 0.814 597 A HN 0.384 nan 8.150 nan 0.000 0.446 598 K N -0.122 120.388 120.400 0.183 0.000 2.025 598 K HA -0.114 4.082 4.320 -0.207 0.000 0.207 598 K C 1.790 178.467 176.600 0.128 0.000 1.049 598 K CA 1.566 57.935 56.287 0.136 0.000 0.933 598 K CB -0.170 32.387 32.500 0.094 0.000 0.714 598 K HN 0.415 nan 8.250 nan 0.000 0.438 599 K N 0.320 120.804 120.400 0.140 0.000 2.439 599 K HA -0.005 4.191 4.320 -0.207 0.000 0.197 599 K C 1.403 178.102 176.600 0.166 0.000 1.041 599 K CA 0.518 56.888 56.287 0.138 0.000 0.970 599 K CB 0.194 32.773 32.500 0.131 0.000 0.773 599 K HN 0.223 nan 8.250 nan 0.000 0.479 600 L N 0.384 121.726 121.223 0.199 0.000 2.667 600 L HA 0.105 4.321 4.340 -0.207 0.000 0.232 600 L C 0.075 177.015 176.870 0.117 0.000 1.138 600 L CA -0.264 54.677 54.840 0.168 0.000 0.921 600 L CB -0.179 42.003 42.059 0.206 0.000 1.180 600 L HN 0.207 nan 8.230 nan 0.000 0.487 601 N N 1.294 120.064 118.700 0.117 0.000 2.747 601 N HA -0.230 4.386 4.740 -0.207 0.000 0.249 601 N C 0.319 175.886 175.510 0.095 0.000 1.107 601 N CA 1.099 54.206 53.050 0.095 0.000 0.707 601 N CB -1.023 37.509 38.487 0.075 0.000 1.054 601 N HN 0.622 nan 8.380 nan 0.000 0.555 602 I N -3.961 116.681 120.570 0.121 0.000 3.813 602 I HA 0.276 4.322 4.170 -0.207 0.000 0.323 602 I C 1.340 177.577 176.117 0.199 0.000 1.536 602 I CA -0.517 60.859 61.300 0.126 0.000 1.083 602 I CB 0.321 38.373 38.000 0.086 0.000 1.265 602 I HN 0.096 nan 8.210 nan 0.000 0.507 603 E N 2.353 122.677 120.200 0.206 0.000 2.085 603 E HA -0.322 3.905 4.350 -0.207 0.000 0.194 603 E C 1.920 178.679 176.600 0.265 0.000 0.994 603 E CA 2.219 58.779 56.400 0.267 0.000 0.801 603 E CB 0.156 29.979 29.700 0.205 0.000 0.743 603 E HN 0.597 nan 8.360 nan 0.000 0.453 604 E N 0.494 120.804 120.200 0.184 0.000 2.049 604 E HA -0.238 3.988 4.350 -0.207 0.000 0.198 604 E C 1.881 178.587 176.600 0.177 0.000 1.007 604 E CA 2.231 58.723 56.400 0.153 0.000 0.809 604 E CB -0.253 29.509 29.700 0.103 0.000 0.749 604 E HN 0.325 nan 8.360 nan 0.000 0.450 605 M N -0.608 119.095 119.600 0.173 0.000 2.175 605 M HA 0.057 4.413 4.480 -0.207 0.000 0.264 605 M C 1.952 178.409 176.300 0.261 0.000 1.063 605 M CA 1.232 56.635 55.300 0.171 0.000 1.119 605 M CB -0.629 32.038 32.600 0.112 0.000 1.377 605 M HN 0.220 nan 8.290 nan 0.000 0.415 606 F N 0.627 120.684 119.950 0.179 0.000 2.094 606 F HA -0.118 4.285 4.527 -0.207 0.000 0.291 606 F C 2.611 178.646 175.800 0.392 0.000 1.109 606 F CA 1.728 59.866 58.000 0.231 0.000 1.221 606 F CB -0.720 38.406 39.000 0.209 0.000 1.014 606 F HN 0.229 nan 8.300 nan 0.000 0.473 607 S N -0.661 115.176 115.700 0.228 0.000 2.461 607 S HA -0.059 4.287 4.470 -0.207 0.000 0.228 607 S C 1.048 175.826 174.600 0.296 0.000 1.005 607 S CA 0.762 59.143 58.200 0.302 0.000 0.942 607 S CB -0.576 62.853 63.200 0.380 0.000 0.776 607 S HN 0.577 nan 8.310 nan 0.000 0.514 608 E N 0.170 120.501 120.200 0.218 0.000 2.883 608 E HA -0.207 4.019 4.350 -0.207 0.000 0.271 608 E C 0.696 177.299 176.600 0.004 0.000 1.049 608 E CA 0.351 56.816 56.400 0.110 0.000 0.817 608 E CB -1.916 27.830 29.700 0.077 0.000 1.407 608 E HN 1.032 nan 8.360 nan 0.000 0.434 609 G N 0.137 108.976 108.800 0.065 0.000 2.160 609 G HA2 -0.361 3.475 3.960 -0.207 0.000 0.251 609 G HA3 -0.361 3.475 3.960 -0.207 0.000 0.251 609 G C -0.033 174.850 174.900 -0.029 0.000 1.008 609 G CA 0.961 46.081 45.100 0.033 0.000 0.724 609 G HN 0.258 nan 8.290 nan 0.000 0.514 610 K N 0.677 121.041 120.400 -0.059 0.000 2.207 610 K HA 0.560 4.756 4.320 -0.207 0.000 0.255 610 K C -0.235 176.414 176.600 0.081 0.000 0.941 610 K CA -0.578 55.589 56.287 -0.200 0.000 0.825 610 K CB 1.497 33.503 32.500 -0.822 0.000 1.119 610 K HN 0.313 nan 8.250 nan 0.000 0.430 611 D N 0.223 120.652 120.400 0.048 0.000 2.466 611 D HA 0.063 4.579 4.640 -0.207 0.000 0.262 611 D C 0.479 176.806 176.300 0.046 0.000 1.177 611 D CA -0.571 53.537 54.000 0.181 0.000 1.035 611 D CB 0.610 41.495 40.800 0.143 0.000 1.105 611 D HN 0.493 nan 8.370 nan 0.000 0.551 612 E N -1.132 119.070 120.200 0.004 0.000 2.097 612 E HA -0.163 4.063 4.350 -0.207 0.000 0.196 612 E C 1.739 178.382 176.600 0.072 0.000 1.000 612 E CA 0.703 57.081 56.400 -0.038 0.000 0.804 612 E CB -0.140 29.611 29.700 0.084 0.000 0.740 612 E HN 0.302 nan 8.360 nan 0.000 0.454 613 L N 0.572 121.819 121.223 0.040 0.000 2.083 613 L HA -0.121 4.095 4.340 -0.207 0.000 0.209 613 L C 2.146 178.913 176.870 -0.171 0.000 1.083 613 L CA 1.860 56.657 54.840 -0.072 0.000 0.752 613 L CB -0.704 41.177 42.059 -0.298 0.000 0.899 613 L HN 0.074 nan 8.230 nan 0.000 0.433 614 A N -1.650 121.055 122.820 -0.191 0.000 1.902 614 A HA -0.244 3.952 4.320 -0.207 0.000 0.217 614 A C 2.140 179.539 177.584 -0.307 0.000 1.181 614 A CA 1.661 53.516 52.037 -0.305 0.000 0.623 614 A CB -1.266 17.538 19.000 -0.326 0.000 0.818 614 A HN 0.606 nan 8.150 nan 0.000 0.443 615 W N -0.652 120.527 121.300 -0.202 0.000 2.363 615 W HA -0.197 4.339 4.660 -0.207 0.000 0.296 615 W C 2.614 179.055 176.519 -0.129 0.000 1.212 615 W CA 0.950 58.202 57.345 -0.155 0.000 1.260 615 W CB -0.539 28.817 29.460 -0.174 0.000 1.131 615 W HN 0.360 nan 8.180 nan 0.000 0.530 616 C N -0.673 118.657 119.300 0.051 0.000 2.429 616 C HA -0.211 4.125 4.460 -0.207 0.000 0.277 616 C C 2.550 177.307 174.990 -0.388 0.000 1.262 616 C CA 1.540 60.536 59.018 -0.036 0.000 1.733 616 C CB -1.218 26.572 27.740 0.084 0.000 2.010 616 C HN 0.421 nan 8.230 nan 0.000 0.483 617 E N 0.261 119.923 120.200 -0.896 0.000 2.072 617 E HA -0.273 3.953 4.350 -0.207 0.000 0.191 617 E C 2.249 178.606 176.600 -0.406 0.000 0.985 617 E CA 1.193 56.830 56.400 -1.272 0.000 0.801 617 E CB -0.287 28.585 29.700 -1.379 0.000 0.750 617 E HN 0.682 nan 8.360 nan 0.000 0.452 618 Q N -0.556 119.094 119.800 -0.249 0.000 2.096 618 Q HA -0.248 3.968 4.340 -0.207 0.000 0.204 618 Q C 1.978 177.992 176.000 0.023 0.000 0.982 618 Q CA 1.766 57.497 55.803 -0.119 0.000 0.850 618 Q CB -0.273 28.384 28.738 -0.134 0.000 0.901 618 Q HN 0.466 nan 8.270 nan 0.000 0.422 619 Y N -0.092 120.223 120.300 0.025 0.000 2.145 619 Y HA -0.304 4.122 4.550 -0.207 0.000 0.286 619 Y C 1.950 177.937 175.900 0.145 0.000 1.145 619 Y CA 1.957 60.150 58.100 0.154 0.000 1.148 619 Y CB -0.431 38.138 38.460 0.182 0.000 0.981 619 Y HN 0.276 nan 8.280 nan 0.000 0.507 620 F N 1.437 121.550 119.950 0.271 0.000 2.091 620 F HA -0.331 4.072 4.527 -0.206 0.000 0.299 620 F C 1.974 177.850 175.800 0.126 0.000 1.103 620 F CA 2.203 60.361 58.000 0.264 0.000 1.228 620 F CB -0.553 38.646 39.000 0.331 0.000 0.984 620 F HN 0.085 nan 8.300 nan 0.000 0.477 621 N N 0.386 119.222 118.700 0.227 0.000 2.512 621 N HA -0.032 4.584 4.740 -0.207 0.000 0.183 621 N C 1.532 176.998 175.510 -0.074 0.000 1.073 621 N CA 0.962 54.056 53.050 0.073 0.000 0.911 621 N CB -0.344 38.187 38.487 0.073 0.000 0.964 621 N HN 0.415 nan 8.380 nan 0.000 0.447 622 A N 0.188 122.935 122.820 -0.122 0.000 2.275 622 A HA 0.066 4.262 4.320 -0.207 0.000 0.212 622 A C 1.346 178.870 177.584 -0.100 0.000 1.201 622 A CA 0.307 52.221 52.037 -0.206 0.000 0.843 622 A CB -0.151 18.572 19.000 -0.462 0.000 0.873 622 A HN 0.344 nan 8.150 nan 0.000 0.492 623 T N -4.081 110.383 114.554 -0.150 0.000 2.876 623 T HA 0.394 4.620 4.350 -0.207 0.000 0.277 623 T C 0.112 174.715 174.700 -0.162 0.000 0.997 623 T CA -0.050 61.930 62.100 -0.200 0.000 0.966 623 T CB 0.818 69.453 68.868 -0.388 0.000 1.312 623 T HN -0.063 nan 8.240 nan 0.000 0.598 624 D N -0.269 119.992 120.400 -0.232 0.000 2.340 624 D HA 0.151 4.667 4.640 -0.207 0.000 0.220 624 D C 1.834 178.138 176.300 0.007 0.000 1.039 624 D CA 0.102 53.981 54.000 -0.201 0.000 0.866 624 D CB -0.099 40.389 40.800 -0.520 0.000 0.913 624 D HN 0.287 nan 8.370 nan 0.000 0.523 625 M N 0.412 119.976 119.600 -0.061 0.000 2.144 625 M HA -0.117 4.239 4.480 -0.207 0.000 0.260 625 M C -0.848 175.395 176.300 -0.096 0.000 1.067 625 M CA 1.410 56.648 55.300 -0.103 0.000 1.095 625 M CB -1.933 30.171 32.600 -0.827 0.000 1.365 625 M HN -0.028 nan 8.290 nan 0.000 0.406 626 P HA -0.164 nan 4.420 nan 0.000 0.220 626 P C 1.117 178.448 177.300 0.053 0.000 1.144 626 P CA 1.224 64.360 63.100 0.061 0.000 0.800 626 P CB -0.189 31.538 31.700 0.046 0.000 0.772 627 K N -2.082 118.334 120.400 0.027 0.000 2.211 627 K HA -0.114 4.082 4.320 -0.207 0.000 0.203 627 K C 1.430 177.896 176.600 -0.222 0.000 1.050 627 K CA 1.312 57.541 56.287 -0.096 0.000 0.945 627 K CB -0.264 32.160 32.500 -0.128 0.000 0.732 627 K HN 0.318 nan 8.250 nan 0.000 0.451 628 Y N -0.298 120.011 120.300 0.015 0.000 2.558 628 Y HA 0.222 4.648 4.550 -0.207 0.000 0.273 628 Y C 0.956 176.798 175.900 -0.096 0.000 1.100 628 Y CA -0.324 57.734 58.100 -0.070 0.000 1.276 628 Y CB 0.656 38.962 38.460 -0.255 0.000 1.196 628 Y HN -0.050 nan 8.280 nan 0.000 0.527 629 M N -1.123 118.540 119.600 0.105 0.000 2.562 629 M HA 0.423 4.779 4.480 -0.207 0.000 0.281 629 M C -0.809 175.678 176.300 0.312 0.000 1.195 629 M CA -0.915 54.472 55.300 0.145 0.000 0.888 629 M CB 1.735 34.378 32.600 0.072 0.000 1.731 629 M HN -0.047 nan 8.290 nan 0.000 0.493 630 T N -1.844 112.844 114.554 0.223 0.000 2.816 630 T HA 0.153 4.379 4.350 -0.207 0.000 0.282 630 T C 0.805 175.558 174.700 0.087 0.000 0.993 630 T CA -0.464 61.781 62.100 0.241 0.000 0.994 630 T CB 1.289 70.238 68.868 0.135 0.000 1.025 630 T HN 0.935 nan 8.240 nan 0.000 0.529 631 W N 1.323 122.475 121.300 -0.246 0.000 2.335 631 W HA -0.211 4.325 4.660 -0.207 0.000 0.311 631 W C 1.028 177.419 176.519 -0.214 0.000 1.213 631 W CA 1.904 58.888 57.345 -0.601 0.000 1.274 631 W CB -0.444 28.780 29.460 -0.395 0.000 1.148 631 W HN 0.721 nan 8.180 nan 0.000 0.498 632 D N 0.310 120.576 120.400 -0.224 0.000 2.104 632 D HA -0.211 4.305 4.640 -0.207 0.000 0.194 632 D C 2.006 178.201 176.300 -0.174 0.000 0.994 632 D CA 2.072 55.924 54.000 -0.247 0.000 0.830 632 D CB -0.643 40.109 40.800 -0.081 0.000 0.959 632 D HN 0.407 nan 8.370 nan 0.000 0.452 633 E N -0.371 119.775 120.200 -0.089 0.000 2.051 633 E HA -0.171 4.055 4.350 -0.207 0.000 0.192 633 E C 1.990 178.550 176.600 -0.068 0.000 0.991 633 E CA 0.539 56.911 56.400 -0.046 0.000 0.799 633 E CB -0.263 29.447 29.700 0.016 0.000 0.748 633 E HN 0.236 nan 8.360 nan 0.000 0.449 634 F N 1.175 120.983 119.950 -0.237 0.000 2.102 634 F HA -0.222 4.181 4.527 -0.207 0.000 0.298 634 F C 2.069 177.683 175.800 -0.310 0.000 1.105 634 F CA 1.268 59.131 58.000 -0.228 0.000 1.239 634 F CB -0.451 38.407 39.000 -0.236 0.000 0.991 634 F HN -0.042 nan 8.300 nan 0.000 0.474 635 F N 1.365 120.841 119.950 -0.790 0.000 2.126 635 F HA -0.218 4.185 4.527 -0.207 0.000 0.299 635 F C 2.553 178.054 175.800 -0.500 0.000 1.096 635 F CA 2.404 59.891 58.000 -0.856 0.000 1.255 635 F CB -0.655 37.703 39.000 -1.069 0.000 0.997 635 F HN 0.005 nan 8.300 nan 0.000 0.479 636 K N 0.414 120.651 120.400 -0.273 0.000 2.026 636 K HA -0.245 3.951 4.320 -0.207 0.000 0.208 636 K C 2.364 178.804 176.600 -0.266 0.000 1.048 636 K CA 1.724 57.879 56.287 -0.219 0.000 0.929 636 K CB -0.281 32.162 32.500 -0.096 0.000 0.713 636 K HN 0.256 nan 8.250 nan 0.000 0.439 637 K N -1.191 119.047 120.400 -0.271 0.000 2.057 637 K HA -0.109 4.088 4.320 -0.207 0.000 0.206 637 K C 1.204 177.647 176.600 -0.262 0.000 1.050 637 K CA 1.676 57.816 56.287 -0.245 0.000 0.935 637 K CB 0.002 32.364 32.500 -0.230 0.000 0.715 637 K HN 0.474 nan 8.250 nan 0.000 0.439 638 G N -0.624 107.897 108.800 -0.465 0.000 2.284 638 G HA2 -0.287 3.549 3.960 -0.207 0.000 0.230 638 G HA3 -0.287 3.549 3.960 -0.207 0.000 0.230 638 G C -0.088 174.689 174.900 -0.204 0.000 1.021 638 G CA 0.573 45.455 45.100 -0.364 0.000 0.619 638 G HN 0.520 nan 8.290 nan 0.000 0.510 639 Y N -2.134 118.038 120.300 -0.213 0.000 2.592 639 Y HA 0.757 5.183 4.550 -0.207 0.000 0.334 639 Y C -1.604 174.447 175.900 0.253 0.000 1.136 639 Y CA -2.338 55.786 58.100 0.039 0.000 1.042 639 Y CB 0.942 39.416 38.460 0.024 0.000 1.325 639 Y HN 0.663 nan 8.280 nan 0.000 0.457 640 F N 2.897 122.949 119.950 0.170 0.000 2.557 640 F HA 0.715 5.119 4.527 -0.206 0.000 0.316 640 F C -1.785 173.969 175.800 -0.077 0.000 1.141 640 F CA -1.402 56.588 58.000 -0.016 0.000 0.922 640 F CB 1.947 41.022 39.000 0.126 0.000 1.194 640 F HN 0.511 nan 8.300 nan 0.000 0.443 641 V N 6.875 126.252 119.914 -0.895 0.000 2.348 641 V HA 0.244 4.241 4.120 -0.207 0.000 0.270 641 V C -0.085 175.216 176.094 -1.323 0.000 1.037 641 V CA -0.807 60.971 62.300 -0.870 0.000 0.872 641 V CB 0.913 32.221 31.823 -0.857 0.000 1.002 641 V HN 0.592 nan 8.190 nan 0.000 0.464 642 V N 8.806 128.118 119.914 -1.003 0.000 2.599 642 V HA 0.078 4.074 4.120 -0.207 0.000 0.300 642 V C -1.680 174.032 176.094 -0.635 0.000 1.034 642 V CA -0.786 60.922 62.300 -0.988 0.000 1.115 642 V CB 0.587 31.976 31.823 -0.723 0.000 0.934 642 V HN 0.758 nan 8.190 nan 0.000 0.485 643 P HA 0.099 nan 4.420 nan 0.000 0.271 643 P C -0.458 176.778 177.300 -0.107 0.000 1.233 643 P CA -0.265 62.679 63.100 -0.261 0.000 0.789 643 P CB 0.432 32.049 31.700 -0.139 0.000 0.951 644 D N 0.594 120.992 120.400 -0.004 0.000 2.377 644 D HA 0.102 4.618 4.640 -0.207 0.000 0.245 644 D C -0.288 176.051 176.300 0.064 0.000 1.196 644 D CA -0.026 54.013 54.000 0.065 0.000 0.962 644 D CB 0.206 41.078 40.800 0.120 0.000 1.127 644 D HN 0.102 nan 8.370 nan 0.000 0.471 645 N N 1.442 120.179 118.700 0.062 0.000 2.790 645 N HA 0.274 4.890 4.740 -0.207 0.000 0.256 645 N C -2.359 173.181 175.510 0.049 0.000 1.409 645 N CA -1.512 51.575 53.050 0.061 0.000 0.799 645 N CB 1.300 39.822 38.487 0.059 0.000 1.170 645 N HN 0.141 nan 8.380 nan 0.000 0.507 646 P HA 0.061 nan 4.420 nan 0.000 0.228 646 P C 0.652 177.980 177.300 0.047 0.000 1.151 646 P CA 0.789 63.925 63.100 0.060 0.000 0.770 646 P CB 0.527 32.267 31.700 0.067 0.000 0.786 647 N N -0.636 118.092 118.700 0.046 0.000 2.432 647 N HA 0.013 4.629 4.740 -0.207 0.000 0.174 647 N C 0.710 176.243 175.510 0.038 0.000 1.037 647 N CA 0.137 53.212 53.050 0.041 0.000 0.892 647 N CB -0.294 38.219 38.487 0.043 0.000 1.049 647 N HN 0.258 nan 8.380 nan 0.000 0.442 648 R N 2.818 123.342 120.500 0.040 0.000 2.566 648 R HA -0.043 4.173 4.340 -0.207 0.000 0.273 648 R C 0.227 176.550 176.300 0.039 0.000 0.981 648 R CA -0.013 56.112 56.100 0.042 0.000 1.091 648 R CB 0.099 30.426 30.300 0.045 0.000 0.924 648 R HN 0.076 nan 8.270 nan 0.000 0.411 649 K N 2.459 122.885 120.400 0.044 0.000 2.355 649 K HA 0.083 4.279 4.320 -0.207 0.000 0.270 649 K C -0.700 175.936 176.600 0.060 0.000 1.003 649 K CA -0.451 55.863 56.287 0.046 0.000 0.957 649 K CB 0.750 33.276 32.500 0.042 0.000 0.939 649 K HN 0.376 nan 8.250 nan 0.000 0.482 650 K N 2.687 123.123 120.400 0.060 0.000 2.258 650 K HA 0.112 4.308 4.320 -0.207 0.000 0.284 650 K C -0.482 176.177 176.600 0.098 0.000 1.051 650 K CA -0.337 55.996 56.287 0.078 0.000 0.923 650 K CB 1.255 33.789 32.500 0.056 0.000 1.046 650 K HN 0.868 nan 8.250 nan 0.000 0.474 651 T N -1.135 113.499 114.554 0.134 0.000 2.977 651 T HA 0.293 4.519 4.350 -0.207 0.000 0.346 651 T C 0.142 174.951 174.700 0.183 0.000 1.140 651 T CA -0.820 61.364 62.100 0.140 0.000 1.040 651 T CB 0.285 69.210 68.868 0.096 0.000 1.046 651 T HN 0.088 nan 8.240 nan 0.000 0.494 652 V N 3.064 123.076 119.914 0.163 0.000 2.715 652 V HA 0.482 4.478 4.120 -0.207 0.000 0.299 652 V C 1.386 177.604 176.094 0.207 0.000 1.054 652 V CA -0.634 61.756 62.300 0.150 0.000 1.077 652 V CB 0.239 32.120 31.823 0.097 0.000 0.972 652 V HN 1.145 nan 8.190 nan 0.000 0.484 653 A N 5.069 128.006 122.820 0.194 0.000 2.580 653 A HA 0.267 4.463 4.320 -0.207 0.000 0.244 653 A C 1.084 178.773 177.584 0.175 0.000 1.045 653 A CA 0.256 52.431 52.037 0.230 0.000 0.761 653 A CB -0.747 18.327 19.000 0.123 0.000 0.962 653 A HN 1.289 nan 8.150 nan 0.000 0.512 654 L N -0.230 121.100 121.223 0.178 0.000 4.739 654 L HA -0.323 3.893 4.340 -0.207 0.000 0.437 654 L C 2.034 178.795 176.870 -0.182 0.000 1.117 654 L CA 1.298 56.038 54.840 -0.166 0.000 0.970 654 L CB -1.309 40.745 42.059 -0.007 0.000 1.965 654 L HN 0.963 nan 8.230 nan 0.000 0.872 655 R N 1.105 121.616 120.500 0.018 0.000 2.092 655 R HA -0.165 4.051 4.340 -0.207 0.000 0.231 655 R C 2.256 178.578 176.300 0.037 0.000 1.119 655 R CA 2.050 58.184 56.100 0.056 0.000 0.970 655 R CB -0.231 30.141 30.300 0.120 0.000 0.864 655 R HN 0.746 nan 8.270 nan 0.000 0.440 656 W N -0.071 121.303 121.300 0.124 0.000 2.338 656 W HA -0.239 4.303 4.660 -0.197 0.000 0.304 656 W C 1.544 178.131 176.519 0.114 0.000 1.212 656 W CA 0.454 57.854 57.345 0.092 0.000 1.264 656 W CB -1.320 28.187 29.460 0.078 0.000 1.142 656 W HN 0.067 nan 8.180 nan 0.000 0.512 657 F N 2.918 122.300 119.950 -0.947 0.000 2.113 657 F HA 0.100 4.498 4.527 -0.215 0.000 0.297 657 F C 2.642 178.225 175.800 -0.363 0.000 1.103 657 F CA 2.567 60.071 58.000 -0.826 0.000 1.248 657 F CB -0.897 37.378 39.000 -1.209 0.000 0.999 657 F HN -0.096 nan 8.300 nan 0.000 0.475 658 A N -0.147 122.488 122.820 -0.310 0.000 2.019 658 A HA -0.178 4.018 4.320 -0.207 0.000 0.219 658 A C 1.911 179.350 177.584 -0.242 0.000 1.164 658 A CA 1.834 53.751 52.037 -0.199 0.000 0.644 658 A CB -0.751 18.360 19.000 0.184 0.000 0.805 658 A HN 0.608 nan 8.150 nan 0.000 0.449 659 E N -1.353 118.751 120.200 -0.160 0.000 2.476 659 E HA 0.302 4.528 4.350 -0.207 0.000 0.196 659 E C 0.817 177.350 176.600 -0.112 0.000 1.029 659 E CA 0.107 56.448 56.400 -0.098 0.000 0.896 659 E CB 0.010 29.705 29.700 -0.009 0.000 1.012 659 E HN 0.652 nan 8.360 nan 0.000 0.475 660 G N 3.059 111.740 108.800 -0.198 0.000 2.305 660 G HA2 -0.344 3.492 3.960 -0.207 0.000 0.287 660 G HA3 -0.344 3.492 3.960 -0.207 0.000 0.287 660 G C 0.184 175.085 174.900 0.003 0.000 1.036 660 G CA 1.109 46.127 45.100 -0.137 0.000 0.887 660 G HN 0.359 nan 8.290 nan 0.000 0.505 661 R N -1.652 118.908 120.500 0.099 0.000 3.084 661 R HA 0.762 4.978 4.340 -0.207 0.000 0.234 661 R C -0.460 175.979 176.300 0.231 0.000 1.433 661 R CA -1.100 55.078 56.100 0.130 0.000 1.053 661 R CB 0.930 31.292 30.300 0.102 0.000 1.449 661 R HN 0.081 nan 8.270 nan 0.000 0.505 662 E N 1.734 122.008 120.200 0.124 0.000 2.392 662 E HA 0.025 4.251 4.350 -0.207 0.000 0.264 662 E C -0.596 175.966 176.600 -0.062 0.000 1.024 662 E CA -0.279 56.143 56.400 0.036 0.000 0.903 662 E CB 0.615 30.289 29.700 -0.043 0.000 0.963 662 E HN 0.231 nan 8.360 nan 0.000 0.432 663 K N 3.358 123.477 120.400 -0.468 0.000 2.453 663 K HA -0.092 4.104 4.320 -0.207 0.000 0.280 663 K C -0.441 175.770 176.600 -0.649 0.000 1.045 663 K CA 0.368 55.882 56.287 -1.287 0.000 1.059 663 K CB 0.320 31.873 32.500 -1.578 0.000 0.901 663 K HN 0.626 nan 8.250 nan 0.000 0.475 664 D N 1.687 121.784 120.400 -0.505 0.000 2.503 664 D HA -0.021 4.495 4.640 -0.207 0.000 0.218 664 D C 0.340 176.524 176.300 -0.194 0.000 1.183 664 D CA -0.285 53.579 54.000 -0.226 0.000 0.827 664 D CB -0.011 40.755 40.800 -0.057 0.000 1.034 664 D HN 0.488 nan 8.370 nan 0.000 0.510 665 T N -2.177 112.211 114.554 -0.275 0.000 2.824 665 T HA 0.437 4.663 4.350 -0.207 0.000 0.277 665 T C -2.013 172.449 174.700 -0.396 0.000 0.975 665 T CA -1.351 60.570 62.100 -0.298 0.000 0.966 665 T CB 1.610 70.352 68.868 -0.211 0.000 1.054 665 T HN -0.326 nan 8.240 nan 0.000 0.533 666 P HA 0.208 nan 4.420 nan 0.000 0.253 666 P C -0.099 177.112 177.300 -0.149 0.000 1.260 666 P CA -0.075 62.794 63.100 -0.385 0.000 0.800 666 P CB -0.120 31.343 31.700 -0.396 0.000 1.162 667 D N -1.008 119.296 120.400 -0.159 0.000 2.478 667 D HA -0.103 4.413 4.640 -0.207 0.000 0.234 667 D C 0.270 176.676 176.300 0.176 0.000 1.154 667 D CA 0.118 54.252 54.000 0.222 0.000 0.874 667 D CB 0.361 41.366 40.800 0.343 0.000 1.198 667 D HN 0.016 nan 8.370 nan 0.000 0.455 668 W N 2.102 123.274 121.300 -0.214 0.000 3.204 668 W HA 0.331 4.868 4.660 -0.206 0.000 0.249 668 W C 0.935 176.919 176.519 -0.891 0.000 1.322 668 W CA -0.050 57.029 57.345 -0.442 0.000 1.593 668 W CB -0.497 28.640 29.460 -0.537 0.000 1.122 668 W HN 0.383 nan 8.180 nan 0.000 0.710 669 G N -0.873 107.226 108.800 -1.169 0.000 2.550 669 G HA2 0.450 4.286 3.960 -0.207 0.000 0.293 669 G HA3 0.450 4.286 3.960 -0.207 0.000 0.293 669 G C -3.047 171.073 174.900 -1.300 0.000 1.402 669 G CA -1.139 42.773 45.100 -1.979 0.000 0.784 669 G HN -0.427 nan 8.290 nan 0.000 0.482 670 P HA 0.279 nan 4.420 nan 0.000 0.274 670 P C -0.410 176.539 177.300 -0.585 0.000 1.246 670 P CA -0.354 62.162 63.100 -0.972 0.000 0.795 670 P CB 1.105 32.659 31.700 -0.244 0.000 1.006 671 R N 0.649 120.919 120.500 -0.384 0.000 2.594 671 R HA 0.166 4.382 4.340 -0.207 0.000 0.272 671 R C 1.841 178.032 176.300 -0.181 0.000 1.074 671 R CA -0.470 55.486 56.100 -0.240 0.000 1.105 671 R CB 0.057 30.276 30.300 -0.135 0.000 1.008 671 R HN 0.474 nan 8.270 nan 0.000 0.472 672 L N 2.071 123.195 121.223 -0.165 0.000 2.089 672 L HA -0.322 3.894 4.340 -0.207 0.000 0.213 672 L C 1.850 178.665 176.870 -0.092 0.000 1.079 672 L CA 2.245 57.005 54.840 -0.133 0.000 0.758 672 L CB -0.707 41.276 42.059 -0.126 0.000 0.891 672 L HN 0.763 nan 8.230 nan 0.000 0.433 673 N N -0.959 117.695 118.700 -0.076 0.000 2.512 673 N HA -0.178 4.438 4.740 -0.207 0.000 0.183 673 N C 1.062 176.551 175.510 -0.036 0.000 1.073 673 N CA 1.037 54.058 53.050 -0.048 0.000 0.911 673 N CB -0.400 38.066 38.487 -0.035 0.000 0.964 673 N HN 0.379 nan 8.380 nan 0.000 0.447 674 N N -0.837 117.836 118.700 -0.045 0.000 2.276 674 N HA 0.123 4.739 4.740 -0.207 0.000 0.212 674 N C -0.740 174.759 175.510 -0.017 0.000 1.127 674 N CA -0.104 52.932 53.050 -0.024 0.000 0.834 674 N CB 0.315 38.794 38.487 -0.014 0.000 1.014 674 N HN 0.334 nan 8.380 nan 0.000 0.491 675 Q N -0.233 119.550 119.800 -0.028 0.000 2.456 675 Q HA 0.441 4.657 4.340 -0.207 0.000 0.284 675 Q C -1.321 174.673 176.000 -0.011 0.000 1.061 675 Q CA -0.842 54.955 55.803 -0.010 0.000 0.799 675 Q CB 2.937 31.658 28.738 -0.028 0.000 1.445 675 Q HN -0.109 nan 8.270 nan 0.000 0.411 676 V N 1.170 121.088 119.914 0.006 0.000 2.328 676 V HA 0.109 4.105 4.120 -0.207 0.000 0.278 676 V C -0.031 176.062 176.094 -0.002 0.000 1.021 676 V CA -0.364 61.936 62.300 0.001 0.000 0.838 676 V CB 0.903 32.732 31.823 0.010 0.000 0.999 676 V HN 1.074 nan 8.190 nan 0.000 0.447 677 C N 5.403 124.692 119.300 -0.019 0.000 4.365 677 C HA -0.152 4.184 4.460 -0.207 0.000 0.299 677 C C 1.462 176.434 174.990 -0.030 0.000 1.409 677 C CA 0.797 59.800 59.018 -0.025 0.000 2.007 677 C CB -2.412 25.320 27.740 -0.013 0.000 1.264 677 C HN 1.205 nan 8.230 nan 0.000 0.777 678 R N -1.751 118.721 120.500 -0.048 0.000 3.502 678 R HA -0.246 3.970 4.340 -0.207 0.000 0.266 678 R C -0.451 175.826 176.300 -0.039 0.000 1.077 678 R CA 1.803 57.855 56.100 -0.080 0.000 0.718 678 R CB -1.808 28.411 30.300 -0.135 0.000 1.120 678 R HN 0.779 nan 8.270 nan 0.000 0.457 679 K N 0.273 120.705 120.400 0.053 0.000 2.340 679 K HA 0.702 4.898 4.320 -0.207 0.000 0.244 679 K C 0.412 177.169 176.600 0.262 0.000 0.973 679 K CA -0.342 56.055 56.287 0.184 0.000 0.828 679 K CB 2.095 34.673 32.500 0.130 0.000 1.226 679 K HN 0.389 nan 8.250 nan 0.000 0.437 680 G N 0.737 109.822 108.800 0.475 0.000 2.781 680 G HA2 -0.207 3.630 3.960 -0.207 0.000 0.683 680 G HA3 -0.207 3.630 3.960 -0.207 0.000 0.683 680 G C -0.626 174.505 174.900 0.385 0.000 1.390 680 G CA -0.960 44.399 45.100 0.433 0.000 0.850 680 G HN 0.397 nan 8.290 nan 0.000 0.557 681 L N 0.210 121.533 121.223 0.166 0.000 2.475 681 L HA 0.352 4.568 4.340 -0.207 0.000 0.253 681 L C 2.228 179.115 176.870 0.027 0.000 1.198 681 L CA 0.080 54.902 54.840 -0.030 0.000 0.814 681 L CB 0.750 42.653 42.059 -0.261 0.000 1.134 681 L HN 0.896 nan 8.230 nan 0.000 0.478 682 Q N 0.336 120.138 119.800 0.005 0.000 2.364 682 Q HA -0.091 4.125 4.340 -0.207 0.000 0.209 682 Q C 0.571 176.584 176.000 0.022 0.000 0.977 682 Q CA 0.917 56.750 55.803 0.050 0.000 0.885 682 Q CB -0.005 28.826 28.738 0.156 0.000 0.941 682 Q HN 0.838 nan 8.270 nan 0.000 0.464 683 T N -2.431 112.130 114.554 0.011 0.000 2.855 683 T HA 0.015 4.241 4.350 -0.207 0.000 0.314 683 T C 1.051 175.759 174.700 0.014 0.000 1.077 683 T CA 0.181 62.293 62.100 0.019 0.000 1.095 683 T CB 1.013 69.903 68.868 0.035 0.000 0.987 683 T HN 0.062 nan 8.240 nan 0.000 0.546 684 T N 1.731 116.288 114.554 0.004 0.000 2.635 684 T HA -0.179 4.047 4.350 -0.207 0.000 0.267 684 T C 2.319 177.004 174.700 -0.025 0.000 1.040 684 T CA 2.406 64.501 62.100 -0.008 0.000 1.156 684 T CB -1.062 67.798 68.868 -0.013 0.000 0.863 684 T HN 1.006 nan 8.240 nan 0.000 0.430 685 T N -1.132 113.382 114.554 -0.067 0.000 2.995 685 T HA 0.235 4.461 4.350 -0.207 0.000 0.269 685 T C 1.861 176.570 174.700 0.015 0.000 1.091 685 T CA 1.267 63.322 62.100 -0.076 0.000 1.128 685 T CB -0.464 68.277 68.868 -0.212 0.000 0.891 685 T HN 0.647 nan 8.240 nan 0.000 0.492 686 G N 1.020 109.847 108.800 0.045 0.000 2.179 686 G HA2 -0.232 3.604 3.960 -0.207 0.000 0.260 686 G HA3 -0.232 3.604 3.960 -0.207 0.000 0.260 686 G C -0.009 175.003 174.900 0.187 0.000 0.977 686 G CA 0.408 45.570 45.100 0.104 0.000 0.641 686 G HN 0.719 nan 8.290 nan 0.000 0.533 687 K N -0.661 119.839 120.400 0.166 0.000 2.280 687 K HA 0.687 4.883 4.320 -0.207 0.000 0.234 687 K C 0.130 176.865 176.600 0.226 0.000 1.028 687 K CA -1.008 55.441 56.287 0.270 0.000 0.882 687 K CB 2.248 34.899 32.500 0.252 0.000 1.194 687 K HN -0.008 nan 8.250 nan 0.000 0.458 688 V N 2.586 122.678 119.914 0.297 0.000 2.415 688 V HA 0.001 3.997 4.120 -0.207 0.000 0.267 688 V C -0.200 176.024 176.094 0.217 0.000 1.042 688 V CA 0.237 62.651 62.300 0.190 0.000 1.000 688 V CB 0.021 31.963 31.823 0.198 0.000 1.015 688 V HN 0.605 nan 8.190 nan 0.000 0.478 689 E N 4.992 125.272 120.200 0.132 0.000 1.936 689 E HA 0.202 4.428 4.350 -0.207 0.000 0.267 689 E C 0.042 176.697 176.600 0.092 0.000 1.076 689 E CA -0.223 56.320 56.400 0.238 0.000 0.870 689 E CB 0.436 30.280 29.700 0.241 0.000 1.093 689 E HN 0.617 nan 8.360 nan 0.000 0.411 690 F N 1.366 121.329 119.950 0.023 0.000 2.333 690 F HA -0.052 4.348 4.527 -0.212 0.000 0.300 690 F C 1.057 176.857 175.800 -0.001 0.000 1.083 690 F CA 0.787 58.711 58.000 -0.126 0.000 1.395 690 F CB 0.119 38.959 39.000 -0.267 0.000 1.056 690 F HN 0.344 nan 8.300 nan 0.000 0.529 691 I N 0.444 121.156 120.570 0.237 0.000 2.464 691 I HA 0.320 4.366 4.170 -0.207 0.000 0.277 691 I C -0.095 176.154 176.117 0.220 0.000 1.040 691 I CA -0.886 60.527 61.300 0.188 0.000 1.153 691 I CB 0.872 38.956 38.000 0.140 0.000 1.274 691 I HN -0.188 nan 8.210 nan 0.000 0.469 692 A N 4.006 126.922 122.820 0.159 0.000 2.491 692 A HA 0.233 4.429 4.320 -0.207 0.000 0.261 692 A C 1.502 179.182 177.584 0.160 0.000 1.101 692 A CA 0.134 52.264 52.037 0.156 0.000 0.772 692 A CB 0.079 19.155 19.000 0.128 0.000 1.043 692 A HN 0.853 nan 8.150 nan 0.000 0.501 693 T N 0.441 115.091 114.554 0.161 0.000 2.867 693 T HA -0.182 4.045 4.350 -0.207 0.000 0.268 693 T C 1.950 176.721 174.700 0.119 0.000 1.057 693 T CA 1.648 63.829 62.100 0.135 0.000 1.136 693 T CB -0.656 68.262 68.868 0.083 0.000 0.874 693 T HN 1.009 nan 8.240 nan 0.000 0.466 694 S N 2.495 118.269 115.700 0.124 0.000 2.356 694 S HA -0.000 4.346 4.470 -0.207 0.000 0.223 694 S C 2.114 176.782 174.600 0.113 0.000 1.032 694 S CA 1.013 59.291 58.200 0.129 0.000 1.005 694 S CB -1.067 62.254 63.200 0.202 0.000 0.867 694 S HN 0.495 nan 8.310 nan 0.000 0.449 695 L N 1.275 122.539 121.223 0.069 0.000 2.141 695 L HA 0.003 4.219 4.340 -0.207 0.000 0.209 695 L C 2.912 179.875 176.870 0.155 0.000 1.094 695 L CA 1.429 56.305 54.840 0.061 0.000 0.763 695 L CB -0.440 41.599 42.059 -0.033 0.000 0.908 695 L HN 0.381 nan 8.230 nan 0.000 0.437 696 K N 0.580 121.058 120.400 0.130 0.000 2.057 696 K HA -0.167 4.029 4.320 -0.207 0.000 0.206 696 K C 1.753 178.429 176.600 0.127 0.000 1.050 696 K CA 1.550 57.910 56.287 0.123 0.000 0.935 696 K CB -0.009 32.563 32.500 0.120 0.000 0.715 696 K HN 0.392 nan 8.250 nan 0.000 0.439 697 N N -0.380 118.404 118.700 0.139 0.000 2.084 697 N HA -0.174 4.442 4.740 -0.207 0.000 0.190 697 N C 1.685 177.306 175.510 0.185 0.000 1.030 697 N CA 1.083 54.215 53.050 0.138 0.000 0.849 697 N CB -0.188 38.377 38.487 0.129 0.000 1.012 697 N HN 0.075 nan 8.380 nan 0.000 0.423 698 F N 2.662 122.625 119.950 0.021 0.000 2.091 698 F HA -0.208 4.195 4.527 -0.206 0.000 0.299 698 F C 2.332 178.188 175.800 0.093 0.000 1.103 698 F CA 1.610 59.611 58.000 0.002 0.000 1.228 698 F CB -0.416 38.533 39.000 -0.086 0.000 0.984 698 F HN 0.150 nan 8.300 nan 0.000 0.477 699 E N -0.541 119.697 120.200 0.062 0.000 2.150 699 E HA -0.197 4.029 4.350 -0.207 0.000 0.193 699 E C 1.695 178.279 176.600 -0.026 0.000 0.985 699 E CA 1.454 57.832 56.400 -0.035 0.000 0.814 699 E CB -0.805 28.920 29.700 0.042 0.000 0.752 699 E HN 0.566 nan 8.360 nan 0.000 0.466 700 E N 0.736 120.950 120.200 0.024 0.000 2.482 700 E HA -0.095 4.131 4.350 -0.207 0.000 0.196 700 E C 1.673 178.275 176.600 0.004 0.000 1.047 700 E CA 0.370 56.780 56.400 0.017 0.000 0.869 700 E CB 0.050 29.775 29.700 0.041 0.000 0.836 700 E HN 0.395 nan 8.360 nan 0.000 0.520 701 Q N -0.772 119.036 119.800 0.015 0.000 2.425 701 Q HA 0.062 4.278 4.340 -0.207 0.000 0.204 701 Q C 1.118 177.047 176.000 -0.118 0.000 0.933 701 Q CA 0.533 56.352 55.803 0.026 0.000 0.939 701 Q CB 0.882 29.724 28.738 0.173 0.000 1.044 701 Q HN 0.387 nan 8.270 nan 0.000 0.513 702 G N -0.356 108.329 108.800 -0.191 0.000 2.229 702 G HA2 -0.227 3.609 3.960 -0.207 0.000 0.189 702 G HA3 -0.227 3.609 3.960 -0.207 0.000 0.189 702 G C -0.389 174.228 174.900 -0.471 0.000 1.000 702 G CA -0.637 44.268 45.100 -0.325 0.000 0.663 702 G HN 0.281 nan 8.290 nan 0.000 0.493 703 Y N 2.612 122.606 120.300 -0.509 0.000 2.570 703 Y HA 0.450 4.876 4.550 -0.206 0.000 0.336 703 Y C 0.999 176.685 175.900 -0.357 0.000 1.284 703 Y CA -0.922 56.744 58.100 -0.723 0.000 1.761 703 Y CB 0.001 37.226 38.460 -2.058 0.000 1.724 703 Y HN 0.056 nan 8.280 nan 0.000 0.455 704 I N 2.617 123.193 120.570 0.010 0.000 2.533 704 I HA 0.042 4.088 4.170 -0.207 0.000 0.284 704 I C 0.100 176.348 176.117 0.219 0.000 1.109 704 I CA 0.066 61.414 61.300 0.081 0.000 1.412 704 I CB 0.668 38.688 38.000 0.033 0.000 1.396 704 I HN 0.464 nan 8.210 nan 0.000 0.543 705 D N 5.244 125.773 120.400 0.214 0.000 2.328 705 D HA 0.081 4.597 4.640 -0.207 0.000 0.243 705 D C 0.807 177.212 176.300 0.175 0.000 1.324 705 D CA -0.345 53.802 54.000 0.246 0.000 0.966 705 D CB 0.874 41.927 40.800 0.422 0.000 1.324 705 D HN 0.648 nan 8.370 nan 0.000 0.549 706 E N 1.623 121.900 120.200 0.128 0.000 2.171 706 E HA -0.244 3.982 4.350 -0.207 0.000 0.197 706 E C 0.288 176.873 176.600 -0.025 0.000 0.997 706 E CA 1.249 57.677 56.400 0.046 0.000 0.810 706 E CB 0.129 29.845 29.700 0.026 0.000 0.738 706 E HN 0.500 nan 8.360 nan 0.000 0.467 707 H N -0.878 118.262 119.070 0.118 0.000 2.536 707 H HA 0.250 4.682 4.556 -0.207 0.000 0.276 707 H C 0.144 175.565 175.328 0.154 0.000 1.019 707 H CA 0.320 56.460 56.048 0.153 0.000 1.159 707 H CB 0.343 30.234 29.762 0.215 0.000 1.373 707 H HN -0.106 nan 8.280 nan 0.000 0.584 708 R N 1.308 121.929 120.500 0.201 0.000 2.640 708 R HA 0.141 4.357 4.340 -0.207 0.000 0.240 708 R C -3.128 173.256 176.300 0.140 0.000 1.519 708 R CA -1.487 54.721 56.100 0.180 0.000 1.570 708 R CB 0.554 30.986 30.300 0.220 0.000 1.446 708 R HN 0.109 nan 8.270 nan 0.000 0.738 709 P HA 0.015 nan 4.420 nan 0.000 0.269 709 P C 0.669 178.018 177.300 0.082 0.000 1.215 709 P CA 0.157 63.303 63.100 0.077 0.000 0.780 709 P CB 1.339 33.060 31.700 0.034 0.000 0.898 710 S N 2.104 117.852 115.700 0.081 0.000 2.419 710 S HA -0.109 4.237 4.470 -0.207 0.000 0.233 710 S C 1.088 175.747 174.600 0.099 0.000 1.016 710 S CA 0.568 58.819 58.200 0.086 0.000 0.974 710 S CB -0.482 62.775 63.200 0.095 0.000 0.786 710 S HN 0.605 nan 8.310 nan 0.000 0.492 711 M N 2.453 122.109 119.600 0.094 0.000 2.180 711 M HA 0.306 4.662 4.480 -0.207 0.000 0.350 711 M C -0.527 175.874 176.300 0.169 0.000 1.125 711 M CA -0.740 54.640 55.300 0.133 0.000 1.031 711 M CB 0.992 33.651 32.600 0.099 0.000 1.623 711 M HN 0.320 nan 8.290 nan 0.000 0.451 712 H N 4.388 123.544 119.070 0.143 0.000 3.184 712 H HA 0.247 4.679 4.556 -0.207 0.000 0.274 712 H C -0.979 174.638 175.328 0.481 0.000 0.962 712 H CA 0.950 57.133 56.048 0.225 0.000 1.441 712 H CB 0.105 29.913 29.762 0.078 0.000 1.518 712 H HN 0.738 nan 8.280 nan 0.000 0.539 713 T N 1.672 116.297 114.554 0.119 0.000 2.838 713 T HA 0.165 4.391 4.350 -0.207 0.000 0.292 713 T C -0.717 174.086 174.700 0.171 0.000 1.113 713 T CA -1.019 60.989 62.100 -0.152 0.000 1.008 713 T CB 0.562 69.081 68.868 -0.582 0.000 1.259 713 T HN 0.473 nan 8.240 nan 0.000 0.520 714 Y N 1.878 122.110 120.300 -0.113 0.000 2.568 714 Y HA 0.484 4.909 4.550 -0.208 0.000 0.338 714 Y C -0.422 175.589 175.900 0.185 0.000 1.245 714 Y CA -0.917 57.258 58.100 0.125 0.000 1.667 714 Y CB -0.616 37.784 38.460 -0.100 0.000 1.568 714 Y HN 0.488 nan 8.280 nan 0.000 0.471 715 V N 8.450 128.343 119.914 -0.036 0.000 2.427 715 V HA 0.191 4.187 4.120 -0.207 0.000 0.268 715 V C -1.973 173.992 176.094 -0.215 0.000 1.046 715 V CA -1.932 60.302 62.300 -0.110 0.000 0.970 715 V CB 0.517 32.322 31.823 -0.031 0.000 1.001 715 V HN 0.622 nan 8.190 nan 0.000 0.476 716 P HA 0.111 nan 4.420 nan 0.000 0.263 716 P C -0.066 177.213 177.300 -0.034 0.000 1.195 716 P CA 0.117 62.960 63.100 -0.428 0.000 0.762 716 P CB 0.451 31.678 31.700 -0.789 0.000 0.799 717 A N 5.313 128.164 122.820 0.051 0.000 2.545 717 A HA -0.027 4.169 4.320 -0.207 0.000 0.253 717 A C 1.377 179.018 177.584 0.095 0.000 1.074 717 A CA -0.372 51.673 52.037 0.014 0.000 0.760 717 A CB -0.443 18.521 19.000 -0.060 0.000 1.005 717 A HN 0.831 nan 8.150 nan 0.000 0.506 718 W N 1.742 123.122 121.300 0.133 0.000 2.468 718 W HA 0.004 4.541 4.660 -0.205 0.000 0.262 718 W C 0.232 176.793 176.519 0.070 0.000 1.241 718 W CA 0.740 58.134 57.345 0.082 0.000 1.232 718 W CB -0.216 29.184 29.460 -0.100 0.000 1.124 718 W HN 0.746 nan 8.180 nan 0.000 0.597 719 E N 2.189 122.415 120.200 0.042 0.000 3.037 719 E HA 0.224 4.450 4.350 -0.207 0.000 0.220 719 E C -0.672 175.913 176.600 -0.025 0.000 1.142 719 E CA -0.189 56.253 56.400 0.071 0.000 0.888 719 E CB 0.395 30.089 29.700 -0.010 0.000 1.329 719 E HN 0.055 nan 8.360 nan 0.000 0.409 720 S N 1.267 117.000 115.700 0.055 0.000 2.632 720 S HA 0.254 4.600 4.470 -0.207 0.000 0.289 720 S C 0.861 175.471 174.600 0.017 0.000 1.115 720 S CA -0.826 57.388 58.200 0.024 0.000 0.889 720 S CB 1.639 64.891 63.200 0.086 0.000 1.116 720 S HN 0.375 nan 8.310 nan 0.000 0.486 721 Q N 0.782 120.565 119.800 -0.028 0.000 2.170 721 Q HA -0.122 4.095 4.340 -0.207 0.000 0.203 721 Q C 1.627 177.572 176.000 -0.092 0.000 0.976 721 Q CA 1.663 57.438 55.803 -0.046 0.000 0.858 721 Q CB -0.345 28.359 28.738 -0.056 0.000 0.907 721 Q HN 0.863 nan 8.270 nan 0.000 0.433 722 K N -1.299 118.983 120.400 -0.197 0.000 2.358 722 K HA 0.067 4.263 4.320 -0.207 0.000 0.200 722 K C 0.623 176.985 176.600 -0.397 0.000 1.030 722 K CA 0.234 56.328 56.287 -0.323 0.000 1.097 722 K CB 0.548 32.785 32.500 -0.437 0.000 0.862 722 K HN 0.150 nan 8.250 nan 0.000 0.534 723 H N 0.071 119.177 119.070 0.059 0.000 2.784 723 H HA 0.223 4.655 4.556 -0.207 0.000 0.273 723 H C -0.585 174.808 175.328 0.109 0.000 1.112 723 H CA -0.213 55.890 56.048 0.091 0.000 1.162 723 H CB 1.190 31.021 29.762 0.116 0.000 1.586 723 H HN 0.104 nan 8.280 nan 0.000 0.548 724 S N 1.204 116.998 115.700 0.156 0.000 2.561 724 S HA 0.322 4.668 4.470 -0.207 0.000 0.303 724 S C -1.955 172.699 174.600 0.090 0.000 1.110 724 S CA -1.398 56.892 58.200 0.149 0.000 1.034 724 S CB 1.833 65.135 63.200 0.169 0.000 1.010 724 S HN -0.154 nan 8.310 nan 0.000 0.482 725 P HA -0.063 nan 4.420 nan 0.000 0.219 725 P C 1.203 178.514 177.300 0.019 0.000 1.146 725 P CA 0.537 63.663 63.100 0.043 0.000 0.808 725 P CB 0.139 31.866 31.700 0.046 0.000 0.779 726 L N -0.826 120.430 121.223 0.055 0.000 2.353 726 L HA -0.074 4.142 4.340 -0.207 0.000 0.220 726 L C 2.199 179.066 176.870 -0.004 0.000 1.133 726 L CA 1.228 56.099 54.840 0.052 0.000 0.798 726 L CB -1.805 40.368 42.059 0.191 0.000 0.922 726 L HN -0.068 nan 8.230 nan 0.000 0.445 727 A N -1.410 121.417 122.820 0.012 0.000 2.121 727 A HA -0.085 4.111 4.320 -0.207 0.000 0.218 727 A C 2.317 179.863 177.584 -0.064 0.000 1.154 727 A CA 1.246 53.278 52.037 -0.008 0.000 0.679 727 A CB -0.513 18.484 19.000 -0.005 0.000 0.795 727 A HN 0.219 nan 8.150 nan 0.000 0.458 728 V N -0.090 119.770 119.914 -0.090 0.000 2.358 728 V HA -0.243 3.753 4.120 -0.207 0.000 0.246 728 V C 2.376 178.368 176.094 -0.170 0.000 1.047 728 V CA 2.364 64.603 62.300 -0.102 0.000 1.035 728 V CB -0.526 31.247 31.823 -0.084 0.000 0.658 728 V HN 0.554 nan 8.190 nan 0.000 0.452 729 K N -1.206 118.990 120.400 -0.341 0.000 2.202 729 K HA 0.063 4.259 4.320 -0.207 0.000 0.201 729 K C -0.044 176.212 176.600 -0.574 0.000 1.051 729 K CA 0.606 56.545 56.287 -0.581 0.000 0.977 729 K CB 0.213 32.058 32.500 -1.093 0.000 0.792 729 K HN 0.454 nan 8.250 nan 0.000 0.469 730 Y N 1.109 121.375 120.300 -0.057 0.000 2.863 730 Y HA 0.223 4.649 4.550 -0.207 0.000 0.348 730 Y C -2.047 173.807 175.900 -0.076 0.000 1.028 730 Y CA -3.213 54.820 58.100 -0.111 0.000 1.213 730 Y CB 0.670 39.057 38.460 -0.121 0.000 1.120 730 Y HN 0.022 nan 8.280 nan 0.000 0.598 731 P HA -0.058 nan 4.420 nan 0.000 0.233 731 P C 0.001 177.301 177.300 -0.001 0.000 1.167 731 P CA 0.845 63.945 63.100 0.000 0.000 0.770 731 P CB 0.902 32.593 31.700 -0.015 0.000 0.837 732 L N 0.286 121.510 121.223 0.002 0.000 2.275 732 L HA 0.475 4.691 4.340 -0.207 0.000 0.288 732 L C 1.025 177.886 176.870 -0.015 0.000 1.046 732 L CA -0.818 54.015 54.840 -0.012 0.000 0.805 732 L CB 1.284 43.330 42.059 -0.022 0.000 1.193 732 L HN -0.114 nan 8.230 nan 0.000 0.426 733 G N 4.335 113.125 108.800 -0.016 0.000 2.338 733 G HA2 0.457 4.293 3.960 -0.207 0.000 0.295 733 G HA3 0.457 4.293 3.960 -0.207 0.000 0.295 733 G C -0.563 174.323 174.900 -0.023 0.000 1.132 733 G CA -0.434 44.653 45.100 -0.021 0.000 0.922 733 G HN 0.567 nan 8.290 nan 0.000 0.427 734 M N 3.888 123.466 119.600 -0.036 0.000 2.336 734 M HA 0.692 5.048 4.480 -0.207 0.000 0.342 734 M C -0.852 175.419 176.300 -0.049 0.000 1.128 734 M CA -1.003 54.269 55.300 -0.046 0.000 1.016 734 M CB 1.615 34.175 32.600 -0.066 0.000 1.665 734 M HN 0.468 nan 8.290 nan 0.000 0.445 735 L N 2.810 124.001 121.223 -0.054 0.000 2.362 735 L HA 0.846 5.062 4.340 -0.207 0.000 0.271 735 L C -0.908 175.870 176.870 -0.153 0.000 1.002 735 L CA -0.565 54.245 54.840 -0.050 0.000 0.818 735 L CB 2.174 44.247 42.059 0.023 0.000 1.298 735 L HN 0.766 nan 8.230 nan 0.000 0.420 736 S N 1.007 116.646 115.700 -0.101 0.000 2.158 736 S HA 0.559 4.905 4.470 -0.207 0.000 0.160 736 S C -2.643 171.990 174.600 0.056 0.000 1.693 736 S CA -1.085 57.050 58.200 -0.109 0.000 1.251 736 S CB 0.365 63.537 63.200 -0.046 0.000 1.153 736 S HN 0.546 nan 8.310 nan 0.000 0.439 737 P HA 0.177 nan 4.420 nan 0.000 0.288 737 P C -0.198 177.384 177.300 0.470 0.000 1.291 737 P CA -0.396 62.886 63.100 0.304 0.000 0.766 737 P CB 0.242 32.158 31.700 0.360 0.000 1.242 738 H N 0.472 119.601 119.070 0.098 0.000 2.764 738 H HA 0.112 4.545 4.556 -0.205 0.000 0.341 738 H C -1.632 173.463 175.328 -0.389 0.000 1.072 738 H CA -1.822 54.161 56.048 -0.108 0.000 1.444 738 H CB -0.202 29.408 29.762 -0.254 0.000 1.458 738 H HN 0.343 nan 8.280 nan 0.000 0.572 739 P HA -0.099 nan 4.420 nan 0.000 0.262 739 P C 0.587 177.496 177.300 -0.652 0.000 1.182 739 P CA 0.034 62.805 63.100 -0.549 0.000 0.761 739 P CB 1.071 32.777 31.700 0.011 0.000 0.795 740 R N 4.086 124.012 120.500 -0.958 0.000 2.081 740 R HA -0.067 4.149 4.340 -0.207 0.000 0.235 740 R C 1.057 176.948 176.300 -0.681 0.000 1.131 740 R CA 1.821 57.459 56.100 -0.770 0.000 0.960 740 R CB -0.996 28.775 30.300 -0.882 0.000 0.856 740 R HN 0.439 nan 8.270 nan 0.000 0.436 741 F N -0.104 119.805 119.950 -0.068 0.000 2.819 741 F HA 0.444 4.848 4.527 -0.205 0.000 0.294 741 F C -0.002 175.793 175.800 -0.010 0.000 1.166 741 F CA -0.222 57.756 58.000 -0.037 0.000 1.374 741 F CB 0.505 39.396 39.000 -0.182 0.000 0.956 741 F HN -0.058 nan 8.300 nan 0.000 0.509 742 S N 0.657 116.394 115.700 0.062 0.000 2.543 742 S HA 0.421 4.767 4.470 -0.207 0.000 0.274 742 S C -1.070 173.094 174.600 -0.727 0.000 1.149 742 S CA -0.708 57.361 58.200 -0.219 0.000 0.866 742 S CB 1.149 64.317 63.200 -0.054 0.000 1.111 742 S HN 0.028 nan 8.310 nan 0.000 0.457 743 M N 5.631 124.554 119.600 -1.129 0.000 2.664 743 M HA 0.330 4.686 4.480 -0.207 0.000 0.332 743 M C 0.424 176.478 176.300 -0.411 0.000 1.354 743 M CA 0.871 55.609 55.300 -0.936 0.000 1.399 743 M CB -2.035 30.096 32.600 -0.781 0.000 1.224 743 M HN 0.946 nan 8.290 nan 0.000 0.479 744 H N 0.093 118.973 119.070 -0.317 0.000 1.452 744 H HA -0.260 4.172 4.556 -0.207 0.000 0.090 744 H C 1.210 176.448 175.328 -0.149 0.000 0.648 744 H CA 2.524 58.440 56.048 -0.220 0.000 1.901 744 H CB -1.459 28.185 29.762 -0.196 0.000 2.257 744 H HN 0.588 nan 8.280 nan 0.000 0.961 745 T N 0.348 114.923 114.554 0.035 0.000 3.055 745 T HA 0.134 4.360 4.350 -0.207 0.000 0.265 745 T C 1.393 176.026 174.700 -0.111 0.000 1.111 745 T CA 1.087 63.156 62.100 -0.051 0.000 1.118 745 T CB -0.134 68.693 68.868 -0.069 0.000 0.909 745 T HN 0.284 nan 8.240 nan 0.000 0.501 746 M N 2.094 121.641 119.600 -0.089 0.000 3.254 746 M HA 0.450 4.806 4.480 -0.207 0.000 0.257 746 M C 1.269 177.473 176.300 -0.160 0.000 1.490 746 M CA 0.181 55.406 55.300 -0.126 0.000 1.620 746 M CB 0.020 32.650 32.600 0.050 0.000 1.157 746 M HN 0.570 nan 8.290 nan 0.000 0.541 747 G N 0.498 109.160 108.800 -0.230 0.000 3.758 747 G HA2 -0.133 3.703 3.960 -0.207 0.000 0.206 747 G HA3 -0.133 3.703 3.960 -0.207 0.000 0.206 747 G C -0.337 174.462 174.900 -0.168 0.000 0.946 747 G CA -0.603 44.404 45.100 -0.156 0.000 0.885 747 G HN 0.522 nan 8.290 nan 0.000 0.392 748 D N 0.622 120.972 120.400 -0.082 0.000 2.329 748 D HA 0.511 5.027 4.640 -0.207 0.000 0.246 748 D C 1.342 177.597 176.300 -0.075 0.000 1.111 748 D CA 1.795 55.844 54.000 0.081 0.000 0.941 748 D CB 0.771 41.765 40.800 0.322 0.000 1.169 748 D HN 1.257 nan 8.370 nan 0.000 0.441 749 G N 1.977 110.762 108.800 -0.025 0.000 2.574 749 G HA2 -0.368 3.468 3.960 -0.207 0.000 0.282 749 G HA3 -0.368 3.468 3.960 -0.207 0.000 0.282 749 G C 0.192 174.966 174.900 -0.209 0.000 1.257 749 G CA 0.492 45.519 45.100 -0.120 0.000 0.956 749 G HN 0.891 nan 8.290 nan 0.000 0.560 750 K N -1.057 119.219 120.400 -0.207 0.000 3.274 750 K HA -0.332 3.864 4.320 -0.207 0.000 0.305 750 K C 0.769 177.275 176.600 -0.156 0.000 1.225 750 K CA 1.350 57.497 56.287 -0.234 0.000 0.904 750 K CB -1.399 30.748 32.500 -0.588 0.000 1.227 750 K HN 1.871 nan 8.250 nan 0.000 0.453 751 N N -0.192 118.428 118.700 -0.134 0.000 2.725 751 N HA -0.187 4.429 4.740 -0.207 0.000 0.249 751 N C -0.242 175.200 175.510 -0.113 0.000 1.103 751 N CA 1.084 54.075 53.050 -0.098 0.000 0.707 751 N CB -0.751 37.722 38.487 -0.023 0.000 1.043 751 N HN 0.615 nan 8.380 nan 0.000 0.553 752 S N -1.418 114.164 115.700 -0.195 0.000 2.624 752 S HA 0.281 4.627 4.470 -0.207 0.000 0.263 752 S C 1.307 175.880 174.600 -0.045 0.000 1.287 752 S CA -0.380 57.676 58.200 -0.239 0.000 0.990 752 S CB 0.499 63.525 63.200 -0.290 0.000 0.950 752 S HN 0.169 nan 8.310 nan 0.000 0.561 753 Y N 0.281 120.598 120.300 0.029 0.000 2.293 753 Y HA -0.003 4.423 4.550 -0.207 0.000 0.291 753 Y C 2.372 178.309 175.900 0.062 0.000 1.137 753 Y CA 0.565 58.767 58.100 0.169 0.000 1.202 753 Y CB -1.267 37.251 38.460 0.097 0.000 0.990 753 Y HN 0.485 nan 8.280 nan 0.000 0.537 754 M N 0.214 119.851 119.600 0.062 0.000 2.260 754 M HA -0.217 4.139 4.480 -0.207 0.000 0.261 754 M C 1.502 177.685 176.300 -0.195 0.000 1.066 754 M CA 1.218 56.448 55.300 -0.117 0.000 1.082 754 M CB -0.768 31.703 32.600 -0.214 0.000 1.388 754 M HN 0.184 nan 8.290 nan 0.000 0.419 755 N N -0.981 117.601 118.700 -0.197 0.000 2.520 755 N HA -0.118 4.498 4.740 -0.207 0.000 0.185 755 N C 0.918 176.227 175.510 -0.334 0.000 1.068 755 N CA 1.079 54.006 53.050 -0.206 0.000 0.911 755 N CB -0.150 38.106 38.487 -0.384 0.000 0.961 755 N HN 0.531 nan 8.380 nan 0.000 0.446 756 Y N 0.598 120.890 120.300 -0.013 0.000 2.466 756 Y HA 0.296 4.722 4.550 -0.207 0.000 0.272 756 Y C 0.981 176.820 175.900 -0.102 0.000 1.169 756 Y CA -0.406 57.668 58.100 -0.043 0.000 1.285 756 Y CB 0.240 38.677 38.460 -0.039 0.000 1.078 756 Y HN -0.115 nan 8.280 nan 0.000 0.523 757 I N 1.510 122.029 120.570 -0.084 0.000 2.618 757 I HA -0.082 3.964 4.170 -0.207 0.000 0.284 757 I C 1.163 177.153 176.117 -0.212 0.000 1.146 757 I CA 0.231 61.370 61.300 -0.269 0.000 1.425 757 I CB 1.180 38.766 38.000 -0.691 0.000 1.383 757 I HN 0.252 nan 8.210 nan 0.000 0.562 758 K N 3.223 123.523 120.400 -0.167 0.000 2.074 758 K HA -0.223 3.973 4.320 -0.207 0.000 0.209 758 K C 0.860 177.411 176.600 -0.080 0.000 1.048 758 K CA 1.643 57.876 56.287 -0.091 0.000 0.926 758 K CB -0.087 32.377 32.500 -0.060 0.000 0.713 758 K HN 0.563 nan 8.250 nan 0.000 0.444 759 D N -0.788 119.546 120.400 -0.109 0.000 2.395 759 D HA -0.011 4.505 4.640 -0.207 0.000 0.226 759 D C 0.854 177.220 176.300 0.110 0.000 1.146 759 D CA 0.179 54.207 54.000 0.048 0.000 0.830 759 D CB 0.250 41.191 40.800 0.235 0.000 0.958 759 D HN 0.218 nan 8.370 nan 0.000 0.501 760 H N -0.626 118.332 119.070 -0.187 0.000 2.317 760 H HA 0.449 4.881 4.556 -0.207 0.000 0.291 760 H C -0.013 175.170 175.328 -0.241 0.000 0.999 760 H CA 0.635 56.579 56.048 -0.173 0.000 1.336 760 H CB 0.611 30.236 29.762 -0.229 0.000 1.485 760 H HN -0.177 nan 8.280 nan 0.000 0.597 761 R N -0.014 120.362 120.500 -0.207 0.000 2.771 761 R HA 0.549 4.765 4.340 -0.207 0.000 0.274 761 R C -1.641 174.634 176.300 -0.043 0.000 0.987 761 R CA -1.030 54.972 56.100 -0.164 0.000 0.908 761 R CB 3.195 33.424 30.300 -0.119 0.000 1.213 761 R HN -0.006 nan 8.270 nan 0.000 0.468 762 V N 1.617 121.552 119.914 0.035 0.000 2.409 762 V HA 0.223 4.219 4.120 -0.207 0.000 0.291 762 V C -0.178 176.014 176.094 0.163 0.000 1.020 762 V CA -0.718 61.628 62.300 0.076 0.000 0.848 762 V CB 1.546 33.410 31.823 0.068 0.000 0.990 762 V HN 0.710 nan 8.190 nan 0.000 0.430 763 E N 3.725 124.002 120.200 0.129 0.000 2.290 763 E HA 0.450 4.676 4.350 -0.207 0.000 0.277 763 E C -1.306 175.420 176.600 0.210 0.000 1.035 763 E CA -0.226 56.279 56.400 0.174 0.000 0.873 763 E CB 1.239 31.010 29.700 0.117 0.000 1.029 763 E HN 0.499 nan 8.360 nan 0.000 0.419 764 V N 5.751 125.864 119.914 0.333 0.000 2.398 764 V HA 0.126 4.122 4.120 -0.207 0.000 0.282 764 V C -0.750 175.523 176.094 0.298 0.000 1.014 764 V CA -0.733 61.718 62.300 0.251 0.000 0.838 764 V CB 1.464 33.358 31.823 0.118 0.000 1.018 764 V HN 0.926 nan 8.190 nan 0.000 0.432 765 D N 4.278 124.795 120.400 0.193 0.000 2.746 765 D HA -0.185 4.331 4.640 -0.207 0.000 0.236 765 D C 1.274 177.695 176.300 0.203 0.000 1.129 765 D CA 1.617 55.721 54.000 0.173 0.000 0.691 765 D CB -1.038 39.859 40.800 0.162 0.000 1.077 765 D HN 1.378 nan 8.370 nan 0.000 0.432 766 G N -0.695 108.218 108.800 0.189 0.000 2.217 766 G HA2 -0.363 3.473 3.960 -0.207 0.000 0.246 766 G HA3 -0.363 3.473 3.960 -0.207 0.000 0.246 766 G C -0.030 174.986 174.900 0.193 0.000 0.990 766 G CA 0.378 45.579 45.100 0.169 0.000 0.627 766 G HN 0.518 nan 8.290 nan 0.000 0.522 767 Y N 1.755 122.126 120.300 0.119 0.000 2.352 767 Y HA 0.613 5.039 4.550 -0.207 0.000 0.339 767 Y C 0.252 176.141 175.900 -0.019 0.000 0.992 767 Y CA -0.972 57.116 58.100 -0.020 0.000 1.100 767 Y CB 1.173 39.542 38.460 -0.151 0.000 1.192 767 Y HN 0.021 nan 8.280 nan 0.000 0.458 768 K N 6.619 126.764 120.400 -0.425 0.000 2.250 768 K HA 0.177 4.373 4.320 -0.207 0.000 0.280 768 K C -1.510 174.980 176.600 -0.184 0.000 1.098 768 K CA -0.280 55.888 56.287 -0.198 0.000 0.916 768 K CB 0.360 32.709 32.500 -0.253 0.000 1.209 768 K HN 0.511 nan 8.250 nan 0.000 0.461 769 Y N 1.381 121.750 120.300 0.115 0.000 2.304 769 Y HA 0.071 4.497 4.550 -0.207 0.000 0.327 769 Y C 0.646 176.629 175.900 0.138 0.000 1.209 769 Y CA -0.687 57.526 58.100 0.187 0.000 1.299 769 Y CB 0.581 39.148 38.460 0.177 0.000 1.249 769 Y HN 0.532 nan 8.280 nan 0.000 0.519 770 W N 4.599 125.952 121.300 0.088 0.000 2.170 770 W HA 0.333 4.869 4.660 -0.207 0.000 0.336 770 W C -0.980 175.555 176.519 0.026 0.000 1.283 770 W CA -0.606 56.729 57.345 -0.017 0.000 1.224 770 W CB 0.533 29.973 29.460 -0.033 0.000 1.132 770 W HN 0.424 nan 8.180 nan 0.000 0.571 771 I N 6.368 126.750 120.570 -0.313 0.000 2.385 771 I HA 0.257 4.303 4.170 -0.207 0.000 0.294 771 I C 0.287 176.340 176.117 -0.107 0.000 0.988 771 I CA -0.569 60.620 61.300 -0.185 0.000 1.265 771 I CB 1.530 39.385 38.000 -0.240 0.000 1.388 771 I HN 0.261 nan 8.210 nan 0.000 0.480 772 M N 6.233 125.820 119.600 -0.021 0.000 2.259 772 M HA 0.480 4.836 4.480 -0.207 0.000 0.304 772 M C -1.201 175.082 176.300 -0.029 0.000 1.019 772 M CA -0.490 54.804 55.300 -0.010 0.000 0.922 772 M CB 1.467 34.080 32.600 0.021 0.000 1.600 772 M HN 0.491 nan 8.290 nan 0.000 0.433 773 R N 3.213 123.688 120.500 -0.042 0.000 2.297 773 R HA 0.676 4.892 4.340 -0.207 0.000 0.308 773 R C -1.273 175.012 176.300 -0.025 0.000 1.029 773 R CA -0.654 55.413 56.100 -0.055 0.000 0.929 773 R CB 1.509 31.723 30.300 -0.143 0.000 1.046 773 R HN 0.506 nan 8.270 nan 0.000 0.461 774 V N 3.030 122.938 119.914 -0.010 0.000 2.638 774 V HA 0.167 4.164 4.120 -0.207 0.000 0.306 774 V C -0.073 176.030 176.094 0.015 0.000 1.052 774 V CA -1.125 61.179 62.300 0.006 0.000 0.885 774 V CB 1.896 33.724 31.823 0.008 0.000 0.999 774 V HN 0.760 nan 8.190 nan 0.000 0.424 775 N N 2.323 121.039 118.700 0.027 0.000 2.492 775 N HA -0.026 4.590 4.740 -0.207 0.000 0.260 775 N C 1.544 177.070 175.510 0.026 0.000 1.215 775 N CA 0.729 53.801 53.050 0.036 0.000 0.923 775 N CB 1.567 40.080 38.487 0.045 0.000 1.092 775 N HN 0.863 nan 8.380 nan 0.000 0.448 776 S N 4.464 120.180 115.700 0.026 0.000 2.380 776 S HA -0.213 4.133 4.470 -0.207 0.000 0.229 776 S C 2.033 176.643 174.600 0.018 0.000 1.043 776 S CA 1.050 59.262 58.200 0.020 0.000 1.038 776 S CB -0.457 62.754 63.200 0.020 0.000 0.872 776 S HN 0.681 nan 8.310 nan 0.000 0.456 777 I N 2.405 122.986 120.570 0.018 0.000 2.226 777 I HA -0.172 3.874 4.170 -0.207 0.000 0.245 777 I C 2.197 178.322 176.117 0.013 0.000 1.100 777 I CA 1.705 63.013 61.300 0.013 0.000 1.374 777 I CB -0.501 37.505 38.000 0.010 0.000 1.057 777 I HN 0.302 nan 8.210 nan 0.000 0.413 778 D N 1.073 121.481 120.400 0.014 0.000 2.149 778 D HA -0.093 4.423 4.640 -0.207 0.000 0.201 778 D C 2.255 178.566 176.300 0.018 0.000 0.972 778 D CA 1.388 55.396 54.000 0.014 0.000 0.835 778 D CB -0.078 40.730 40.800 0.012 0.000 0.966 778 D HN 0.330 nan 8.370 nan 0.000 0.476 779 A N 1.534 124.365 122.820 0.019 0.000 1.877 779 A HA -0.204 3.992 4.320 -0.207 0.000 0.216 779 A C 2.154 179.751 177.584 0.021 0.000 1.186 779 A CA 1.493 53.542 52.037 0.021 0.000 0.620 779 A CB -0.463 18.548 19.000 0.018 0.000 0.822 779 A HN 0.062 nan 8.150 nan 0.000 0.443 780 E N 0.552 120.763 120.200 0.018 0.000 2.085 780 E HA -0.168 4.058 4.350 -0.207 0.000 0.194 780 E C 2.138 178.748 176.600 0.018 0.000 0.994 780 E CA 1.398 57.808 56.400 0.017 0.000 0.801 780 E CB -0.414 29.294 29.700 0.013 0.000 0.743 780 E HN 0.457 nan 8.360 nan 0.000 0.453 781 A N 0.944 123.774 122.820 0.018 0.000 2.019 781 A HA -0.126 4.071 4.320 -0.207 0.000 0.219 781 A C 2.065 179.664 177.584 0.025 0.000 1.164 781 A CA 1.331 53.379 52.037 0.018 0.000 0.644 781 A CB -0.299 18.711 19.000 0.016 0.000 0.805 781 A HN 0.179 nan 8.150 nan 0.000 0.449 782 R N -1.697 118.821 120.500 0.030 0.000 2.432 782 R HA 0.282 4.498 4.340 -0.207 0.000 0.260 782 R C 1.023 177.346 176.300 0.040 0.000 0.935 782 R CA 0.417 56.542 56.100 0.041 0.000 1.080 782 R CB 0.169 30.498 30.300 0.050 0.000 1.155 782 R HN 0.575 nan 8.270 nan 0.000 0.531 783 G N 1.879 110.697 108.800 0.031 0.000 2.225 783 G HA2 -0.285 3.551 3.960 -0.207 0.000 0.267 783 G HA3 -0.285 3.551 3.960 -0.207 0.000 0.267 783 G C 0.136 175.054 174.900 0.030 0.000 1.024 783 G CA 0.092 45.209 45.100 0.028 0.000 0.784 783 G HN 0.278 nan 8.290 nan 0.000 0.507 784 I N 0.031 120.619 120.570 0.031 0.000 2.365 784 I HA 0.385 4.431 4.170 -0.207 0.000 0.291 784 I C 0.619 176.750 176.117 0.023 0.000 1.004 784 I CA -0.262 61.057 61.300 0.031 0.000 1.311 784 I CB 1.248 39.269 38.000 0.035 0.000 1.401 784 I HN -0.021 nan 8.210 nan 0.000 0.491 785 K N 4.406 124.818 120.400 0.020 0.000 2.281 785 K HA 0.303 4.499 4.320 -0.207 0.000 0.242 785 K C -0.342 176.265 176.600 0.013 0.000 0.971 785 K CA -0.956 55.340 56.287 0.015 0.000 0.834 785 K CB 1.665 34.173 32.500 0.013 0.000 1.181 785 K HN 0.523 nan 8.250 nan 0.000 0.435 786 N N 0.577 119.283 118.700 0.010 0.000 2.359 786 N HA -0.124 4.492 4.740 -0.207 0.000 0.261 786 N C 0.623 176.138 175.510 0.007 0.000 1.267 786 N CA 1.393 54.448 53.050 0.007 0.000 0.864 786 N CB 0.216 38.706 38.487 0.005 0.000 1.063 786 N HN 0.848 nan 8.380 nan 0.000 0.474 787 G N 2.518 111.321 108.800 0.006 0.000 2.213 787 G HA2 -0.221 3.615 3.960 -0.207 0.000 0.236 787 G HA3 -0.221 3.615 3.960 -0.207 0.000 0.236 787 G C -0.172 174.726 174.900 -0.004 0.000 0.991 787 G CA -0.164 44.940 45.100 0.006 0.000 0.629 787 G HN 0.622 nan 8.290 nan 0.000 0.517 788 D N 0.565 120.966 120.400 0.002 0.000 2.382 788 D HA 0.413 4.929 4.640 -0.207 0.000 0.240 788 D C 1.026 177.319 176.300 -0.013 0.000 1.146 788 D CA 0.066 54.068 54.000 0.004 0.000 0.897 788 D CB 0.734 41.548 40.800 0.024 0.000 1.197 788 D HN 0.284 nan 8.370 nan 0.000 0.432 789 L N 2.740 123.956 121.223 -0.012 0.000 2.281 789 L HA 0.371 4.587 4.340 -0.207 0.000 0.285 789 L C 0.490 177.415 176.870 0.092 0.000 1.074 789 L CA -0.495 54.321 54.840 -0.040 0.000 0.817 789 L CB 0.236 42.273 42.059 -0.036 0.000 1.168 789 L HN 0.238 nan 8.230 nan 0.000 0.434 790 I N 0.892 121.488 120.570 0.043 0.000 2.910 790 I HA 0.620 4.666 4.170 -0.207 0.000 0.310 790 I C -0.461 175.669 176.117 0.021 0.000 1.043 790 I CA -1.042 60.309 61.300 0.083 0.000 1.053 790 I CB 2.098 40.134 38.000 0.060 0.000 1.242 790 I HN 0.580 nan 8.210 nan 0.000 0.452 791 R N 3.197 123.736 120.500 0.065 0.000 2.288 791 R HA 0.726 4.942 4.340 -0.207 0.000 0.326 791 R C -1.191 175.166 176.300 0.095 0.000 0.959 791 R CA -0.478 55.618 56.100 -0.007 0.000 0.834 791 R CB 1.498 31.792 30.300 -0.011 0.000 1.157 791 R HN 0.951 nan 8.270 nan 0.000 0.470 792 A N 4.880 127.716 122.820 0.027 0.000 2.301 792 A HA 0.509 4.705 4.320 -0.207 0.000 0.298 792 A C -1.280 176.325 177.584 0.034 0.000 1.185 792 A CA -0.485 51.555 52.037 0.006 0.000 0.830 792 A CB 0.295 19.268 19.000 -0.044 0.000 1.112 792 A HN 0.813 nan 8.150 nan 0.000 0.508 793 Y N 0.913 121.115 120.300 -0.162 0.000 2.638 793 Y HA 0.761 5.187 4.550 -0.206 0.000 0.335 793 Y C -0.654 175.005 175.900 -0.403 0.000 1.155 793 Y CA -1.019 56.948 58.100 -0.222 0.000 1.046 793 Y CB 1.209 39.581 38.460 -0.147 0.000 1.303 793 Y HN 0.816 nan 8.280 nan 0.000 0.460 794 N N -1.672 116.785 118.700 -0.405 0.000 3.441 794 N HA 0.188 4.804 4.740 -0.207 0.000 0.313 794 N C -0.741 174.623 175.510 -0.243 0.000 1.526 794 N CA -0.355 52.050 53.050 -1.075 0.000 0.871 794 N CB 0.082 37.905 38.487 -1.107 0.000 1.779 794 N HN 0.558 nan 8.380 nan 0.000 0.529 795 D N -0.451 119.899 120.400 -0.085 0.000 2.310 795 D HA -0.029 4.487 4.640 -0.207 0.000 0.212 795 D C 1.078 177.456 176.300 0.130 0.000 0.965 795 D CA 0.901 55.012 54.000 0.185 0.000 0.879 795 D CB 0.025 40.956 40.800 0.219 0.000 0.921 795 D HN 0.428 nan 8.370 nan 0.000 0.510 796 R N -0.079 120.399 120.500 -0.036 0.000 2.200 796 R HA 0.285 4.501 4.340 -0.207 0.000 0.208 796 R C 1.289 177.385 176.300 -0.340 0.000 1.033 796 R CA 0.605 56.643 56.100 -0.103 0.000 1.000 796 R CB 0.539 30.773 30.300 -0.110 0.000 0.906 796 R HN 0.095 nan 8.270 nan 0.000 0.462 797 G N -1.324 107.124 108.800 -0.586 0.000 2.327 797 G HA2 0.199 4.035 3.960 -0.207 0.000 0.291 797 G HA3 0.199 4.035 3.960 -0.207 0.000 0.291 797 G C -1.401 173.083 174.900 -0.693 0.000 1.290 797 G CA -0.773 43.559 45.100 -1.280 0.000 0.857 797 G HN -0.019 nan 8.290 nan 0.000 0.520 798 S N -1.619 113.780 115.700 -0.501 0.000 2.548 798 S HA 0.835 5.181 4.470 -0.207 0.000 0.286 798 S C -0.855 173.661 174.600 -0.139 0.000 1.098 798 S CA -0.550 57.562 58.200 -0.147 0.000 0.930 798 S CB 2.028 65.219 63.200 -0.014 0.000 1.070 798 S HN 1.170 nan 8.310 nan 0.000 0.480 799 V N 2.899 122.736 119.914 -0.128 0.000 2.733 799 V HA 0.474 4.470 4.120 -0.207 0.000 0.306 799 V C -1.354 174.637 176.094 -0.172 0.000 1.084 799 V CA -0.666 61.555 62.300 -0.132 0.000 0.905 799 V CB 1.745 33.508 31.823 -0.101 0.000 1.010 799 V HN 0.740 nan 8.190 nan 0.000 0.424 800 I N 5.780 126.205 120.570 -0.243 0.000 2.342 800 I HA 0.588 4.634 4.170 -0.207 0.000 0.291 800 I C -0.135 175.958 176.117 -0.040 0.000 1.010 800 I CA 0.284 61.382 61.300 -0.336 0.000 1.308 800 I CB 0.990 38.542 38.000 -0.746 0.000 1.400 800 I HN 0.409 nan 8.210 nan 0.000 0.488 801 L N 4.744 125.961 121.223 -0.010 0.000 2.341 801 L HA 0.878 5.094 4.340 -0.207 0.000 0.254 801 L C -0.249 176.650 176.870 0.048 0.000 1.040 801 L CA -1.119 53.792 54.840 0.118 0.000 0.837 801 L CB 1.722 43.852 42.059 0.119 0.000 1.425 801 L HN 0.571 nan 8.230 nan 0.000 0.414 802 A N 0.867 123.745 122.820 0.097 0.000 2.289 802 A HA 0.789 4.985 4.320 -0.207 0.000 0.298 802 A C -0.054 177.541 177.584 0.019 0.000 1.208 802 A CA -0.336 51.720 52.037 0.030 0.000 0.845 802 A CB 0.726 19.773 19.000 0.079 0.000 1.125 802 A HN 0.718 nan 8.150 nan 0.000 0.517 803 A N 2.416 125.240 122.820 0.006 0.000 2.366 803 A HA 0.540 4.736 4.320 -0.207 0.000 0.272 803 A C 0.139 177.722 177.584 -0.000 0.000 1.135 803 A CA -0.263 51.778 52.037 0.006 0.000 0.804 803 A CB 0.228 19.236 19.000 0.012 0.000 1.064 803 A HN 0.863 nan 8.150 nan 0.000 0.499 804 Q N 3.119 122.914 119.800 -0.008 0.000 2.401 804 Q HA 0.486 4.702 4.340 -0.207 0.000 0.260 804 Q C -1.415 174.579 176.000 -0.009 0.000 1.034 804 Q CA -0.497 55.299 55.803 -0.012 0.000 0.737 804 Q CB 1.182 29.906 28.738 -0.024 0.000 1.227 804 Q HN 0.562 nan 8.270 nan 0.000 0.488 805 V N 3.345 123.258 119.914 -0.001 0.000 2.637 805 V HA 0.347 4.343 4.120 -0.207 0.000 0.296 805 V C 0.423 176.518 176.094 0.001 0.000 1.046 805 V CA 0.276 62.578 62.300 0.003 0.000 1.066 805 V CB 1.166 32.994 31.823 0.007 0.000 0.968 805 V HN 0.853 nan 8.190 nan 0.000 0.483 806 T N 2.359 116.917 114.554 0.006 0.000 2.731 806 T HA 0.385 4.611 4.350 -0.207 0.000 0.300 806 T C -0.052 174.664 174.700 0.027 0.000 1.283 806 T CA -0.487 61.617 62.100 0.006 0.000 1.005 806 T CB 2.095 70.959 68.868 -0.007 0.000 1.420 806 T HN 0.646 nan 8.240 nan 0.000 0.503 807 E N 0.371 120.588 120.200 0.029 0.000 2.526 807 E HA 0.197 4.423 4.350 -0.207 0.000 0.208 807 E C 0.968 177.645 176.600 0.128 0.000 0.997 807 E CA 0.157 56.601 56.400 0.073 0.000 0.961 807 E CB 0.058 29.794 29.700 0.061 0.000 1.030 807 E HN 0.580 nan 8.360 nan 0.000 0.483 808 C N 1.683 121.003 119.300 0.033 0.000 2.399 808 C HA 0.293 4.629 4.460 -0.207 0.000 0.348 808 C C 0.670 175.813 174.990 0.254 0.000 1.318 808 C CA 0.002 58.975 59.018 -0.075 0.000 1.621 808 C CB -1.945 25.646 27.740 -0.248 0.000 1.683 808 C HN 0.136 nan 8.230 nan 0.000 0.595 809 L N -0.023 121.436 121.223 0.393 0.000 2.505 809 L HA 0.317 4.533 4.340 -0.207 0.000 0.259 809 L C -0.333 176.675 176.870 0.230 0.000 0.952 809 L CA -0.392 54.656 54.840 0.347 0.000 0.840 809 L CB 1.468 43.632 42.059 0.175 0.000 1.358 809 L HN 0.103 nan 8.230 nan 0.000 0.409 810 Q N 3.267 123.139 119.800 0.120 0.000 2.337 810 Q HA 0.249 4.465 4.340 -0.207 0.000 0.270 810 Q C -2.292 173.720 176.000 0.019 0.000 1.002 810 Q CA -1.357 54.448 55.803 0.004 0.000 0.888 810 Q CB 1.114 29.805 28.738 -0.079 0.000 1.222 810 Q HN 0.223 nan 8.270 nan 0.000 0.400 811 P HA -0.059 nan 4.420 nan 0.000 0.263 811 P C 0.102 177.399 177.300 -0.006 0.000 1.175 811 P CA 1.584 64.687 63.100 0.005 0.000 0.761 811 P CB 0.424 32.121 31.700 -0.004 0.000 0.794 812 G N 1.381 110.180 108.800 -0.001 0.000 2.195 812 G HA2 -0.173 3.663 3.960 -0.207 0.000 0.224 812 G HA3 -0.173 3.663 3.960 -0.207 0.000 0.224 812 G C 0.146 175.044 174.900 -0.004 0.000 0.990 812 G CA -0.042 45.053 45.100 -0.009 0.000 0.639 812 G HN 0.607 nan 8.290 nan 0.000 0.514 813 T N 0.908 115.469 114.554 0.011 0.000 2.823 813 T HA 0.688 4.915 4.350 -0.207 0.000 0.279 813 T C 0.101 174.818 174.700 0.029 0.000 0.998 813 T CA 0.126 62.239 62.100 0.022 0.000 0.994 813 T CB 2.470 71.364 68.868 0.044 0.000 0.960 813 T HN 1.390 nan 8.240 nan 0.000 0.448 814 V N 0.397 120.322 119.914 0.018 0.000 2.914 814 V HA 0.746 4.742 4.120 -0.207 0.000 0.314 814 V C -0.978 175.128 176.094 0.021 0.000 1.084 814 V CA -0.874 61.433 62.300 0.011 0.000 0.963 814 V CB 2.163 33.979 31.823 -0.012 0.000 1.025 814 V HN 0.984 nan 8.190 nan 0.000 0.432 815 H N 1.919 120.900 119.070 -0.148 0.000 2.771 815 H HA 0.749 5.181 4.556 -0.207 0.000 0.361 815 H C -1.647 173.524 175.328 -0.262 0.000 1.108 815 H CA 0.060 55.963 56.048 -0.241 0.000 1.201 815 H CB 2.186 31.684 29.762 -0.439 0.000 1.681 815 H HN 0.992 nan 8.280 nan 0.000 0.534 816 S N 5.141 120.477 115.700 -0.607 0.000 2.626 816 S HA 0.307 4.653 4.470 -0.207 0.000 0.275 816 S C -1.325 173.116 174.600 -0.264 0.000 1.175 816 S CA -0.528 57.489 58.200 -0.305 0.000 0.982 816 S CB 0.329 63.538 63.200 0.015 0.000 1.093 816 S HN 0.530 nan 8.310 nan 0.000 0.472 817 Y N 2.697 122.991 120.300 -0.010 0.000 2.550 817 Y HA 0.155 4.580 4.550 -0.208 0.000 0.343 817 Y C 1.338 177.462 175.900 0.373 0.000 1.245 817 Y CA 0.170 58.369 58.100 0.166 0.000 1.462 817 Y CB 0.558 39.170 38.460 0.253 0.000 1.340 817 Y HN 0.787 nan 8.280 nan 0.000 0.604 818 E N -1.137 119.298 120.200 0.392 0.000 2.700 818 E HA 0.476 4.702 4.350 -0.207 0.000 0.253 818 E C -0.135 176.540 176.600 0.124 0.000 1.175 818 E CA -0.291 56.202 56.400 0.156 0.000 1.010 818 E CB 0.790 30.534 29.700 0.072 0.000 1.284 818 E HN 0.496 nan 8.360 nan 0.000 0.557 819 S N -2.362 113.313 115.700 -0.041 0.000 3.361 819 S HA -0.240 4.106 4.470 -0.207 0.000 0.288 819 S C 0.271 174.765 174.600 -0.178 0.000 1.269 819 S CA 0.491 58.658 58.200 -0.055 0.000 0.976 819 S CB -2.719 60.534 63.200 0.088 0.000 1.162 819 S HN 0.815 nan 8.310 nan 0.000 0.643 820 C N 1.978 120.984 119.300 -0.490 0.000 2.611 820 C HA 0.469 4.805 4.460 -0.207 0.000 0.416 820 C C 1.867 176.650 174.990 -0.344 0.000 1.366 820 C CA 0.470 59.033 59.018 -0.758 0.000 1.761 820 C CB -0.201 26.871 27.740 -1.113 0.000 2.619 820 C HN 0.817 nan 8.230 nan 0.000 0.606 821 A N 4.679 127.365 122.820 -0.223 0.000 2.195 821 A HA 0.318 4.514 4.320 -0.207 0.000 0.210 821 A C 0.614 178.120 177.584 -0.129 0.000 1.165 821 A CA 0.394 52.339 52.037 -0.153 0.000 0.806 821 A CB -0.059 18.859 19.000 -0.137 0.000 0.847 821 A HN 0.814 nan 8.150 nan 0.000 0.482 822 V N 0.458 120.293 119.914 -0.132 0.000 2.383 822 V HA 0.268 4.264 4.120 -0.207 0.000 0.275 822 V C -0.732 175.355 176.094 -0.012 0.000 1.036 822 V CA -0.469 61.785 62.300 -0.077 0.000 0.889 822 V CB 0.714 32.492 31.823 -0.075 0.000 0.985 822 V HN 0.377 nan 8.190 nan 0.000 0.459 823 Y N 4.149 124.377 120.300 -0.120 0.000 2.402 823 Y HA 0.589 5.015 4.550 -0.207 0.000 0.332 823 Y C -0.432 175.433 175.900 -0.059 0.000 0.960 823 Y CA -1.528 56.518 58.100 -0.090 0.000 1.228 823 Y CB 1.348 39.773 38.460 -0.058 0.000 1.120 823 Y HN 0.698 nan 8.280 nan 0.000 0.491 824 D N 8.843 128.976 120.400 -0.444 0.000 2.443 824 D HA 0.352 4.868 4.640 -0.207 0.000 0.281 824 D C -3.042 172.990 176.300 -0.448 0.000 1.210 824 D CA -2.320 51.453 54.000 -0.380 0.000 0.875 824 D CB 1.195 41.925 40.800 -0.116 0.000 1.125 824 D HN 0.225 nan 8.370 nan 0.000 0.503 825 P HA 0.084 nan 4.420 nan 0.000 0.264 825 P C 0.995 178.196 177.300 -0.167 0.000 1.193 825 P CA -0.095 62.782 63.100 -0.371 0.000 0.763 825 P CB 0.937 32.445 31.700 -0.320 0.000 0.810 826 L N 1.309 122.491 121.223 -0.068 0.000 2.418 826 L HA 0.159 4.375 4.340 -0.207 0.000 0.218 826 L C 1.452 178.342 176.870 0.033 0.000 1.125 826 L CA 0.869 55.710 54.840 0.002 0.000 0.835 826 L CB -0.347 41.762 42.059 0.082 0.000 0.953 826 L HN 0.550 nan 8.230 nan 0.000 0.454 827 G N -1.263 107.560 108.800 0.039 0.000 3.214 827 G HA2 0.245 4.081 3.960 -0.207 0.000 0.188 827 G HA3 0.245 4.081 3.960 -0.207 0.000 0.188 827 G C -0.729 174.201 174.900 0.051 0.000 1.126 827 G CA -0.223 44.908 45.100 0.052 0.000 0.796 827 G HN -0.137 nan 8.290 nan 0.000 0.631 828 T N 1.671 116.271 114.554 0.076 0.000 2.928 828 T HA 0.453 4.679 4.350 -0.207 0.000 0.305 828 T C 0.800 175.586 174.700 0.144 0.000 1.035 828 T CA 0.468 62.624 62.100 0.094 0.000 1.145 828 T CB 0.857 69.784 68.868 0.099 0.000 0.963 828 T HN 0.904 nan 8.240 nan 0.000 0.545 829 A N 2.597 125.519 122.820 0.171 0.000 2.565 829 A HA 0.464 4.660 4.320 -0.207 0.000 0.237 829 A C 1.720 179.512 177.584 0.347 0.000 1.053 829 A CA 0.200 52.431 52.037 0.323 0.000 0.755 829 A CB -0.892 18.356 19.000 0.413 0.000 0.980 829 A HN 1.701 nan 8.150 nan 0.000 0.506 830 G N 1.713 110.757 108.800 0.406 0.000 2.189 830 G HA2 -0.305 3.531 3.960 -0.207 0.000 0.267 830 G HA3 -0.305 3.531 3.960 -0.207 0.000 0.267 830 G C 0.669 175.708 174.900 0.232 0.000 0.975 830 G CA 1.111 46.370 45.100 0.265 0.000 0.644 830 G HN 0.860 nan 8.290 nan 0.000 0.537 831 K N -0.340 120.212 120.400 0.254 0.000 2.477 831 K HA 0.307 4.503 4.320 -0.207 0.000 0.208 831 K C 0.688 177.497 176.600 0.348 0.000 1.117 831 K CA 0.665 57.117 56.287 0.274 0.000 1.039 831 K CB 1.015 33.625 32.500 0.182 0.000 0.937 831 K HN 0.529 nan 8.250 nan 0.000 0.570 832 S N -0.334 115.560 115.700 0.324 0.000 2.704 832 S HA 0.726 5.072 4.470 -0.207 0.000 0.296 832 S C -0.300 174.470 174.600 0.285 0.000 1.138 832 S CA -1.086 57.311 58.200 0.328 0.000 0.875 832 S CB 1.657 64.973 63.200 0.192 0.000 1.151 832 S HN 0.089 nan 8.310 nan 0.000 0.500 833 A N 0.450 123.439 122.820 0.281 0.000 2.483 833 A HA 0.465 4.661 4.320 -0.207 0.000 0.238 833 A C -0.090 177.507 177.584 0.020 0.000 1.070 833 A CA 0.101 52.222 52.037 0.140 0.000 0.770 833 A CB -0.545 18.551 19.000 0.160 0.000 1.008 833 A HN 0.870 nan 8.150 nan 0.000 0.497 834 D N -0.462 119.912 120.400 -0.043 0.000 2.185 834 D HA 0.473 4.989 4.640 -0.207 0.000 0.247 834 D C 0.824 177.038 176.300 -0.143 0.000 1.027 834 D CA -0.616 53.330 54.000 -0.090 0.000 0.861 834 D CB 0.970 41.780 40.800 0.017 0.000 1.202 834 D HN 0.510 nan 8.370 nan 0.000 0.453 835 R N 1.939 122.334 120.500 -0.175 0.000 2.476 835 R HA 0.322 4.538 4.340 -0.207 0.000 0.276 835 R C 1.272 177.537 176.300 -0.057 0.000 0.941 835 R CA -0.185 55.812 56.100 -0.172 0.000 1.088 835 R CB 0.310 30.413 30.300 -0.328 0.000 1.216 835 R HN 0.392 nan 8.270 nan 0.000 0.533 836 G N 0.916 109.684 108.800 -0.053 0.000 2.403 836 G HA2 0.133 3.969 3.960 -0.207 0.000 0.216 836 G HA3 0.133 3.969 3.960 -0.207 0.000 0.216 836 G C 1.044 175.898 174.900 -0.076 0.000 1.154 836 G CA 0.732 45.824 45.100 -0.013 0.000 0.784 836 G HN 0.598 nan 8.290 nan 0.000 0.538 837 G N -2.121 106.591 108.800 -0.147 0.000 2.147 837 G HA2 -0.176 3.660 3.960 -0.207 0.000 0.128 837 G HA3 -0.176 3.660 3.960 -0.207 0.000 0.128 837 G C 0.107 174.653 174.900 -0.590 0.000 1.026 837 G CA -0.190 44.713 45.100 -0.327 0.000 0.693 837 G HN 0.495 nan 8.290 nan 0.000 0.499 838 C N 2.386 121.493 119.300 -0.321 0.000 2.485 838 C HA 0.272 4.608 4.460 -0.207 0.000 0.408 838 C C 2.236 177.090 174.990 -0.226 0.000 1.034 838 C CA -0.543 58.303 59.018 -0.287 0.000 1.267 838 C CB -1.699 25.961 27.740 -0.133 0.000 1.703 838 C HN 0.462 nan 8.230 nan 0.000 0.530 839 I N 2.559 122.976 120.570 -0.254 0.000 2.454 839 I HA -0.121 3.925 4.170 -0.207 0.000 0.254 839 I C 2.057 178.097 176.117 -0.129 0.000 1.156 839 I CA 1.383 62.597 61.300 -0.144 0.000 1.433 839 I CB -0.646 37.311 38.000 -0.072 0.000 1.082 839 I HN 0.614 nan 8.210 nan 0.000 0.432 840 N N 0.919 119.532 118.700 -0.144 0.000 2.609 840 N HA -0.037 4.579 4.740 -0.207 0.000 0.190 840 N C 1.722 177.159 175.510 -0.123 0.000 1.157 840 N CA 0.466 53.441 53.050 -0.126 0.000 0.918 840 N CB -0.003 38.397 38.487 -0.145 0.000 0.978 840 N HN 0.430 nan 8.380 nan 0.000 0.448 841 I N -0.028 120.463 120.570 -0.133 0.000 2.546 841 I HA -0.144 3.902 4.170 -0.207 0.000 0.255 841 I C 1.436 177.469 176.117 -0.140 0.000 1.163 841 I CA 0.743 61.963 61.300 -0.133 0.000 1.457 841 I CB 0.176 38.094 38.000 -0.137 0.000 1.092 841 I HN 0.078 nan 8.210 nan 0.000 0.434 842 L N -0.154 120.987 121.223 -0.135 0.000 2.554 842 L HA 0.079 4.295 4.340 -0.207 0.000 0.225 842 L C 1.104 177.914 176.870 -0.100 0.000 1.104 842 L CA -0.055 54.701 54.840 -0.141 0.000 0.866 842 L CB -0.494 41.472 42.059 -0.153 0.000 1.047 842 L HN 0.241 nan 8.230 nan 0.000 0.468 843 T N -1.378 113.132 114.554 -0.072 0.000 2.910 843 T HA 0.279 4.505 4.350 -0.207 0.000 0.293 843 T C -2.450 172.252 174.700 0.004 0.000 1.015 843 T CA -1.865 60.214 62.100 -0.033 0.000 1.094 843 T CB 0.895 69.745 68.868 -0.030 0.000 0.968 843 T HN -0.125 nan 8.240 nan 0.000 0.521 844 P HA 0.171 nan 4.420 nan 0.000 0.271 844 P C -0.111 177.260 177.300 0.118 0.000 1.220 844 P CA -0.171 63.013 63.100 0.140 0.000 0.768 844 P CB 0.706 32.611 31.700 0.342 0.000 0.848 845 D N 2.291 122.713 120.400 0.037 0.000 2.339 845 D HA -0.021 4.495 4.640 -0.207 0.000 0.217 845 D C 0.810 177.056 176.300 -0.090 0.000 1.050 845 D CA 0.052 54.032 54.000 -0.032 0.000 0.856 845 D CB -0.238 40.504 40.800 -0.097 0.000 0.922 845 D HN 0.327 nan 8.370 nan 0.000 0.518 846 R N 0.532 120.999 120.500 -0.056 0.000 2.537 846 R HA 0.051 4.267 4.340 -0.207 0.000 0.280 846 R C -0.412 175.905 176.300 0.029 0.000 1.058 846 R CA -0.373 55.608 56.100 -0.199 0.000 1.057 846 R CB 0.190 30.155 30.300 -0.559 0.000 0.973 846 R HN 0.035 nan 8.270 nan 0.000 0.438 847 Y N 3.619 123.888 120.300 -0.051 0.000 2.550 847 Y HA -0.123 4.303 4.550 -0.206 0.000 0.343 847 Y C 2.013 177.997 175.900 0.141 0.000 1.245 847 Y CA -0.564 57.539 58.100 0.005 0.000 1.462 847 Y CB 0.574 38.989 38.460 -0.075 0.000 1.340 847 Y HN 0.582 nan 8.280 nan 0.000 0.604 848 I N 0.759 121.527 120.570 0.330 0.000 2.113 848 I HA -0.314 3.732 4.170 -0.207 0.000 0.242 848 I C 1.139 177.497 176.117 0.400 0.000 1.064 848 I CA 1.825 63.351 61.300 0.376 0.000 1.320 848 I CB -0.409 37.678 38.000 0.144 0.000 1.028 848 I HN 0.575 nan 8.210 nan 0.000 0.406 849 S N -1.244 114.555 115.700 0.166 0.000 2.806 849 S HA 0.286 4.632 4.470 -0.207 0.000 0.306 849 S C 0.565 175.175 174.600 0.016 0.000 1.167 849 S CA -0.846 57.441 58.200 0.145 0.000 0.847 849 S CB 2.006 65.331 63.200 0.207 0.000 1.216 849 S HN 0.096 nan 8.310 nan 0.000 0.532 850 K N -0.658 119.722 120.400 -0.034 0.000 2.103 850 K HA -0.077 4.119 4.320 -0.207 0.000 0.207 850 K C 0.712 177.075 176.600 -0.394 0.000 1.048 850 K CA 1.764 57.897 56.287 -0.256 0.000 0.930 850 K CB -0.309 31.947 32.500 -0.407 0.000 0.716 850 K HN 0.720 nan 8.250 nan 0.000 0.444 851 Y N -1.146 119.233 120.300 0.133 0.000 2.445 851 Y HA 0.364 4.790 4.550 -0.207 0.000 0.247 851 Y C 0.289 176.130 175.900 -0.099 0.000 1.129 851 Y CA -0.293 57.884 58.100 0.128 0.000 1.251 851 Y CB 0.747 39.430 38.460 0.372 0.000 1.176 851 Y HN -0.032 nan 8.280 nan 0.000 0.522 852 A N 0.014 122.769 122.820 -0.109 0.000 2.807 852 A HA 0.304 4.500 4.320 -0.207 0.000 0.307 852 A C -0.062 176.809 177.584 -1.189 0.000 1.532 852 A CA -0.367 51.343 52.037 -0.545 0.000 1.215 852 A CB -1.215 17.713 19.000 -0.119 0.000 1.127 852 A HN 0.473 nan 8.150 nan 0.000 0.543 853 C N 2.936 121.095 119.300 -1.901 0.000 3.506 853 C HA 0.459 4.795 4.460 -0.207 0.000 0.578 853 C C 1.435 175.649 174.990 -1.294 0.000 1.153 853 C CA -0.083 57.714 59.018 -2.034 0.000 1.248 853 C CB -1.985 24.893 27.740 -1.437 0.000 1.532 853 C HN 0.853 nan 8.230 nan 0.000 0.646 854 G N 0.942 109.225 108.800 -0.861 0.000 2.685 854 G HA2 0.699 4.535 3.960 -0.207 0.000 0.298 854 G HA3 0.699 4.535 3.960 -0.207 0.000 0.298 854 G C -0.474 174.506 174.900 0.133 0.000 1.277 854 G CA -0.829 44.195 45.100 -0.126 0.000 0.986 854 G HN 0.513 nan 8.290 nan 0.000 0.487 855 M N 0.119 119.832 119.600 0.188 0.000 2.235 855 M HA 0.669 5.025 4.480 -0.207 0.000 0.351 855 M C 0.145 176.532 176.300 0.144 0.000 1.178 855 M CA -0.550 54.853 55.300 0.171 0.000 1.143 855 M CB 1.919 34.589 32.600 0.116 0.000 1.530 855 M HN 0.442 nan 8.290 nan 0.000 0.461 856 A N 2.846 125.754 122.820 0.146 0.000 2.701 856 A HA 0.277 4.473 4.320 -0.207 0.000 0.297 856 A C 0.528 178.112 177.584 0.001 0.000 1.197 856 A CA -0.638 51.434 52.037 0.058 0.000 0.963 856 A CB -0.739 18.284 19.000 0.040 0.000 1.175 856 A HN 1.013 nan 8.150 nan 0.000 0.531 857 N N 1.577 120.296 118.700 0.030 0.000 2.049 857 N HA -0.197 4.419 4.740 -0.207 0.000 0.198 857 N C 0.941 176.442 175.510 -0.015 0.000 1.030 857 N CA 1.809 54.864 53.050 0.009 0.000 0.870 857 N CB -0.287 38.209 38.487 0.014 0.000 1.045 857 N HN 0.470 nan 8.380 nan 0.000 0.434 858 N N 0.145 118.840 118.700 -0.008 0.000 2.627 858 N HA -0.036 4.580 4.740 -0.207 0.000 0.196 858 N C -0.404 175.086 175.510 -0.032 0.000 1.268 858 N CA 0.643 53.686 53.050 -0.011 0.000 0.904 858 N CB -0.295 38.197 38.487 0.009 0.000 1.016 858 N HN 0.405 nan 8.380 nan 0.000 0.448 859 T N -1.857 112.653 114.554 -0.073 0.000 3.009 859 T HA 0.731 4.957 4.350 -0.207 0.000 0.346 859 T C -0.512 174.130 174.700 -0.096 0.000 1.092 859 T CA -0.934 61.097 62.100 -0.114 0.000 1.080 859 T CB 1.516 70.257 68.868 -0.213 0.000 1.037 859 T HN 0.081 nan 8.240 nan 0.000 0.487 860 A N 4.123 126.908 122.820 -0.059 0.000 2.381 860 A HA 0.749 4.945 4.320 -0.207 0.000 0.299 860 A C -0.618 176.945 177.584 -0.035 0.000 1.049 860 A CA -0.907 51.106 52.037 -0.039 0.000 0.715 860 A CB 1.162 20.132 19.000 -0.051 0.000 1.222 860 A HN 0.857 nan 8.150 nan 0.000 0.428 861 L N 2.978 124.197 121.223 -0.006 0.000 2.292 861 L HA 0.703 4.919 4.340 -0.207 0.000 0.284 861 L C 0.139 176.978 176.870 -0.052 0.000 1.065 861 L CA -0.627 54.225 54.840 0.019 0.000 0.806 861 L CB 1.362 43.487 42.059 0.111 0.000 1.175 861 L HN 0.707 nan 8.230 nan 0.000 0.431 862 V N -0.037 119.836 119.914 -0.068 0.000 3.182 862 V HA 0.779 4.775 4.120 -0.207 0.000 0.308 862 V C -1.300 174.702 176.094 -0.154 0.000 1.240 862 V CA -0.723 61.443 62.300 -0.223 0.000 1.063 862 V CB 2.264 33.953 31.823 -0.223 0.000 1.076 862 V HN 0.708 nan 8.190 nan 0.000 0.446 863 E N 0.735 120.714 120.200 -0.369 0.000 2.343 863 E HA 0.805 5.031 4.350 -0.207 0.000 0.270 863 E C -1.073 175.336 176.600 -0.318 0.000 0.895 863 E CA -0.487 55.724 56.400 -0.315 0.000 0.767 863 E CB 1.940 31.410 29.700 -0.385 0.000 1.248 863 E HN 1.139 nan 8.360 nan 0.000 0.440 864 I N -0.502 120.031 120.570 -0.061 0.000 2.934 864 I HA 0.809 4.855 4.170 -0.207 0.000 0.306 864 I C -1.138 175.067 176.117 0.147 0.000 1.110 864 I CA -0.877 60.460 61.300 0.062 0.000 1.019 864 I CB 2.332 40.348 38.000 0.027 0.000 1.227 864 I HN 0.666 nan 8.210 nan 0.000 0.434 865 E N 2.311 122.617 120.200 0.177 0.000 2.401 865 E HA 0.390 4.616 4.350 -0.207 0.000 0.280 865 E C -1.752 174.940 176.600 0.154 0.000 1.039 865 E CA -1.248 55.251 56.400 0.164 0.000 0.814 865 E CB 1.523 31.346 29.700 0.205 0.000 1.275 865 E HN 0.572 nan 8.360 nan 0.000 0.448 866 K N 0.806 121.285 120.400 0.132 0.000 2.485 866 K HA 0.009 4.205 4.320 -0.207 0.000 0.277 866 K C -0.646 176.086 176.600 0.221 0.000 0.990 866 K CA -0.130 56.241 56.287 0.141 0.000 0.994 866 K CB 0.427 32.983 32.500 0.094 0.000 0.906 866 K HN 0.444 nan 8.250 nan 0.000 0.488 867 W N 4.565 125.880 121.300 0.025 0.000 2.266 867 W HA 0.020 4.556 4.660 -0.206 0.000 0.317 867 W C 0.404 176.959 176.519 0.060 0.000 1.310 867 W CA -0.724 56.650 57.345 0.049 0.000 1.207 867 W CB 0.381 29.859 29.460 0.030 0.000 1.199 867 W HN 0.677 nan 8.180 nan 0.000 0.544 868 D N 2.567 122.905 120.400 -0.102 0.000 2.339 868 D HA 0.138 4.654 4.640 -0.207 0.000 0.217 868 D C 1.622 177.534 176.300 -0.648 0.000 1.050 868 D CA 0.533 54.375 54.000 -0.264 0.000 0.856 868 D CB -0.158 40.605 40.800 -0.062 0.000 0.922 868 D HN 0.732 nan 8.370 nan 0.000 0.518 869 G N 0.217 108.043 108.800 -1.622 0.000 2.195 869 G HA2 -0.297 3.539 3.960 -0.207 0.000 0.246 869 G HA3 -0.297 3.539 3.960 -0.207 0.000 0.246 869 G C -0.022 174.471 174.900 -0.679 0.000 0.984 869 G CA 0.121 44.196 45.100 -1.709 0.000 0.633 869 G HN 0.610 nan 8.290 nan 0.000 0.525 870 D N 0.350 120.598 120.400 -0.254 0.000 2.360 870 D HA 0.496 5.012 4.640 -0.207 0.000 0.242 870 D C 1.812 178.299 176.300 0.310 0.000 1.184 870 D CA 0.450 54.399 54.000 -0.084 0.000 0.930 870 D CB 0.431 40.940 40.800 -0.485 0.000 1.161 870 D HN 0.404 nan 8.370 nan 0.000 0.447 871 K N 0.997 121.473 120.400 0.127 0.000 2.379 871 K HA 0.003 4.199 4.320 -0.207 0.000 0.194 871 K C -0.173 176.600 176.600 0.290 0.000 1.031 871 K CA -0.156 56.281 56.287 0.251 0.000 1.037 871 K CB -0.083 32.497 32.500 0.133 0.000 0.824 871 K HN 0.526 nan 8.250 nan 0.000 0.516 872 Y N 2.113 122.496 120.300 0.138 0.000 2.988 872 Y HA -0.232 4.194 4.550 -0.206 0.000 0.193 872 Y C -0.377 175.551 175.900 0.046 0.000 1.388 872 Y CA 0.680 58.830 58.100 0.083 0.000 0.904 872 Y CB -1.875 36.683 38.460 0.163 0.000 1.297 872 Y HN 0.423 nan 8.280 nan 0.000 0.432 873 E N 2.493 122.725 120.200 0.053 0.000 1.856 873 E HA 0.347 4.573 4.350 -0.207 0.000 0.263 873 E C 0.794 177.349 176.600 -0.075 0.000 1.137 873 E CA 0.079 56.506 56.400 0.044 0.000 1.007 873 E CB -0.267 29.456 29.700 0.039 0.000 1.117 873 E HN 0.626 nan 8.360 nan 0.000 0.438 874 I N -0.293 120.112 120.570 -0.274 0.000 4.026 874 I HA 0.280 4.326 4.170 -0.207 0.000 0.324 874 I C -0.911 174.889 176.117 -0.529 0.000 1.474 874 I CA -0.709 60.351 61.300 -0.400 0.000 1.107 874 I CB 0.028 37.761 38.000 -0.445 0.000 1.345 874 I HN 0.104 nan 8.210 nan 0.000 0.531 875 Y N 0.000 120.352 120.300 0.087 0.000 2.660 875 Y HA 0.000 4.426 4.550 -0.206 0.000 0.201 875 Y CA 0.000 58.145 58.100 0.075 0.000 1.940 875 Y CB 0.000 38.507 38.460 0.078 0.000 1.050 875 Y HN 0.000 nan 8.280 nan 0.000 0.758