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 1vlf_1_U 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 G N 0.069 108.882 108.800 0.021 0.000 2.820 2 G HA2 0.734 4.696 3.960 0.003 0.000 0.291 2 G HA3 0.734 4.696 3.960 0.003 0.000 0.291 2 G C -0.705 174.209 174.900 0.024 0.000 1.323 2 G CA -0.374 44.739 45.100 0.023 0.000 1.055 2 G HN 0.016 nan 8.290 nan 0.000 0.520 3 E N -0.911 119.304 120.200 0.025 0.000 2.280 3 E HA 0.390 4.742 4.350 0.003 0.000 0.261 3 E C -0.116 176.507 176.600 0.038 0.000 1.088 3 E CA -0.607 55.809 56.400 0.027 0.000 0.915 3 E CB 1.941 31.654 29.700 0.022 0.000 1.141 3 E HN 0.118 nan 8.360 nan 0.000 0.433 4 V N 1.251 121.194 119.914 0.049 0.000 2.614 4 V HA 0.169 4.291 4.120 0.003 0.000 0.291 4 V C 0.203 176.333 176.094 0.060 0.000 1.049 4 V CA -0.358 61.989 62.300 0.077 0.000 1.038 4 V CB 1.232 33.124 31.823 0.115 0.000 0.980 4 V HN 0.298 nan 8.190 nan 0.000 0.481 5 V N 5.190 125.130 119.914 0.044 0.000 2.588 5 V HA 0.466 4.587 4.120 0.003 0.000 0.304 5 V C 0.057 176.077 176.094 -0.124 0.000 1.042 5 V CA -0.873 61.410 62.300 -0.027 0.000 0.877 5 V CB 1.927 33.736 31.823 -0.022 0.000 0.996 5 V HN 0.849 nan 8.190 nan 0.000 0.425 6 R N 4.454 124.791 120.500 -0.271 0.000 2.202 6 R HA 0.642 4.983 4.340 0.003 0.000 0.334 6 R C -1.151 174.938 176.300 -0.352 0.000 1.036 6 R CA -0.225 55.528 56.100 -0.578 0.000 0.878 6 R CB 0.443 30.256 30.300 -0.812 0.000 1.067 6 R HN 0.676 nan 8.270 nan 0.000 0.457 7 L N 2.005 123.083 121.223 -0.242 0.000 2.299 7 L HA 0.594 4.935 4.340 0.003 0.000 0.268 7 L C 0.204 177.081 176.870 0.012 0.000 1.012 7 L CA -1.035 53.741 54.840 -0.107 0.000 0.816 7 L CB 2.194 44.210 42.059 -0.071 0.000 1.355 7 L HN 0.663 nan 8.230 nan 0.000 0.457 8 T N -2.023 112.544 114.554 0.021 0.000 2.887 8 T HA 0.600 4.951 4.350 0.003 0.000 0.288 8 T C -0.656 174.022 174.700 -0.036 0.000 1.021 8 T CA -0.712 61.427 62.100 0.064 0.000 1.000 8 T CB 2.367 71.294 68.868 0.098 0.000 1.034 8 T HN 0.552 nan 8.240 nan 0.000 0.467 9 N N -0.285 118.367 118.700 -0.080 0.000 3.308 9 N HA 0.565 5.306 4.740 0.003 0.000 0.276 9 N C -1.554 173.845 175.510 -0.186 0.000 1.533 9 N CA -0.432 52.484 53.050 -0.223 0.000 0.878 9 N CB 1.974 40.111 38.487 -0.582 0.000 1.566 9 N HN 0.763 nan 8.380 nan 0.000 0.546 10 S N -1.113 114.457 115.700 -0.217 0.000 2.819 10 S HA 0.879 5.351 4.470 0.003 0.000 0.299 10 S C -1.539 173.001 174.600 -0.100 0.000 1.192 10 S CA 0.111 58.251 58.200 -0.100 0.000 0.847 10 S CB 0.702 63.973 63.200 0.118 0.000 1.224 10 S HN 0.964 nan 8.310 nan 0.000 0.537 11 S N -0.651 114.947 115.700 -0.171 0.000 2.656 11 S HA 0.298 4.769 4.470 0.003 0.000 0.265 11 S C 0.402 174.768 174.600 -0.389 0.000 1.132 11 S CA 0.184 58.309 58.200 -0.124 0.000 0.819 11 S CB 0.222 63.342 63.200 -0.134 0.000 1.119 11 S HN 1.160 nan 8.310 nan 0.000 0.476 12 T N -1.986 112.524 114.554 -0.074 0.000 3.163 12 T HA 0.245 4.596 4.350 0.003 0.000 0.260 12 T C 1.274 176.078 174.700 0.174 0.000 1.156 12 T CA 1.005 63.115 62.100 0.018 0.000 1.072 12 T CB -0.714 68.381 68.868 0.378 0.000 0.937 12 T HN 1.253 nan 8.240 nan 0.000 0.528 13 G N -0.182 108.674 108.800 0.093 0.000 3.519 13 G HA2 0.574 4.536 3.960 0.003 0.000 0.269 13 G HA3 0.574 4.536 3.960 0.003 0.000 0.269 13 G C 0.544 175.373 174.900 -0.119 0.000 1.028 13 G CA -0.122 44.990 45.100 0.021 0.000 0.809 13 G HN 0.974 nan 8.290 nan 0.000 0.521 14 G N -0.306 108.376 108.800 -0.197 0.000 2.515 14 G HA2 0.106 4.067 3.960 0.003 0.000 0.686 14 G HA3 0.106 4.067 3.960 0.003 0.000 0.686 14 G C -3.351 171.242 174.900 -0.512 0.000 1.274 14 G CA -0.978 43.867 45.100 -0.425 0.000 0.874 14 G HN 0.123 nan 8.290 nan 0.000 0.631 15 P HA 0.517 nan 4.420 nan 0.000 0.272 15 P C 0.111 177.178 177.300 -0.387 0.000 1.223 15 P CA -0.075 62.738 63.100 -0.477 0.000 0.784 15 P CB 1.346 32.724 31.700 -0.537 0.000 0.923 16 V N -1.579 118.174 119.914 -0.269 0.000 3.147 16 V HA 0.562 4.684 4.120 0.003 0.000 0.306 16 V C -1.230 174.792 176.094 -0.120 0.000 1.209 16 V CA -1.049 61.142 62.300 -0.182 0.000 1.023 16 V CB 1.885 33.722 31.823 0.024 0.000 1.059 16 V HN 0.293 nan 8.190 nan 0.000 0.435 17 F N 1.246 121.175 119.950 -0.034 0.000 2.415 17 F HA 0.717 5.246 4.527 0.003 0.000 0.348 17 F C -0.027 175.771 175.800 -0.004 0.000 1.119 17 F CA -0.981 56.968 58.000 -0.086 0.000 1.069 17 F CB 2.143 41.083 39.000 -0.099 0.000 1.124 17 F HN 0.379 nan 8.300 nan 0.000 0.472 18 V N 4.804 124.808 119.914 0.150 0.000 2.357 18 V HA 0.212 4.334 4.120 0.003 0.000 0.284 18 V C -0.861 175.242 176.094 0.016 0.000 1.018 18 V CA -0.980 61.426 62.300 0.176 0.000 0.841 18 V CB 0.861 32.827 31.823 0.237 0.000 0.991 18 V HN 0.450 nan 8.190 nan 0.000 0.437 19 Y N 3.675 124.033 120.300 0.097 0.000 2.383 19 Y HA 0.578 5.129 4.550 0.002 0.000 0.344 19 Y C 0.238 176.177 175.900 0.065 0.000 0.986 19 Y CA -0.501 57.633 58.100 0.056 0.000 1.175 19 Y CB 1.460 39.943 38.460 0.039 0.000 1.152 19 Y HN 0.384 nan 8.280 nan 0.000 0.511 20 V N 4.273 124.277 119.914 0.150 0.000 2.769 20 V HA 0.561 4.683 4.120 0.003 0.000 0.312 20 V C -0.577 175.576 176.094 0.098 0.000 1.061 20 V CA -1.356 61.018 62.300 0.122 0.000 0.931 20 V CB 2.142 34.018 31.823 0.089 0.000 1.010 20 V HN 0.650 nan 8.190 nan 0.000 0.433 21 K N 2.023 122.476 120.400 0.089 0.000 2.535 21 K HA 0.345 4.667 4.320 0.003 0.000 0.251 21 K C -0.850 175.783 176.600 0.055 0.000 0.942 21 K CA -0.528 55.799 56.287 0.066 0.000 0.798 21 K CB 1.514 34.050 32.500 0.060 0.000 1.267 21 K HN 0.741 nan 8.250 nan 0.000 0.434 22 D N 3.100 123.528 120.400 0.046 0.000 2.701 22 D HA -0.200 4.442 4.640 0.003 0.000 0.235 22 D C 0.550 176.878 176.300 0.046 0.000 1.155 22 D CA 1.891 55.914 54.000 0.039 0.000 0.649 22 D CB -1.018 39.798 40.800 0.027 0.000 1.050 22 D HN 1.105 nan 8.370 nan 0.000 0.425 23 G N -0.012 108.824 108.800 0.059 0.000 2.153 23 G HA2 -0.363 3.599 3.960 0.003 0.000 0.252 23 G HA3 -0.363 3.599 3.960 0.003 0.000 0.252 23 G C 0.239 175.198 174.900 0.099 0.000 0.994 23 G CA 0.939 46.082 45.100 0.072 0.000 0.698 23 G HN 0.627 nan 8.290 nan 0.000 0.521 24 K N -0.063 120.397 120.400 0.100 0.000 2.371 24 K HA 0.679 5.001 4.320 0.003 0.000 0.251 24 K C 0.163 176.870 176.600 0.178 0.000 0.934 24 K CA -1.247 55.123 56.287 0.138 0.000 0.798 24 K CB 1.097 33.623 32.500 0.043 0.000 1.204 24 K HN 0.101 nan 8.250 nan 0.000 0.427 25 I N 5.910 126.652 120.570 0.286 0.000 2.471 25 I HA 0.042 4.214 4.170 0.003 0.000 0.286 25 I C 1.125 177.372 176.117 0.217 0.000 1.079 25 I CA -0.031 61.416 61.300 0.244 0.000 1.398 25 I CB 0.797 38.928 38.000 0.219 0.000 1.403 25 I HN 0.677 nan 8.210 nan 0.000 0.530 26 I N 5.617 126.294 120.570 0.179 0.000 2.628 26 I HA 0.066 4.238 4.170 0.003 0.000 0.255 26 I C 0.845 177.036 176.117 0.124 0.000 1.119 26 I CA 0.446 61.825 61.300 0.132 0.000 1.448 26 I CB 0.104 38.168 38.000 0.108 0.000 1.133 26 I HN 0.654 nan 8.210 nan 0.000 0.438 27 R N 0.344 120.944 120.500 0.167 0.000 2.712 27 R HA 0.611 4.953 4.340 0.003 0.000 0.272 27 R C -1.724 174.719 176.300 0.238 0.000 1.032 27 R CA -0.804 55.384 56.100 0.147 0.000 0.874 27 R CB 1.383 31.705 30.300 0.037 0.000 1.256 27 R HN -0.130 nan 8.270 nan 0.000 0.468 28 M N 1.702 121.417 119.600 0.192 0.000 2.326 28 M HA 0.439 4.920 4.480 0.003 0.000 0.306 28 M C -0.920 175.487 176.300 0.178 0.000 1.054 28 M CA -0.743 54.686 55.300 0.215 0.000 0.922 28 M CB 2.680 35.371 32.600 0.153 0.000 1.632 28 M HN 0.970 nan 8.290 nan 0.000 0.436 29 T N 0.311 114.992 114.554 0.211 0.000 2.865 29 T HA 0.768 5.119 4.350 0.003 0.000 0.294 29 T C -3.056 171.671 174.700 0.044 0.000 1.119 29 T CA -2.002 60.182 62.100 0.141 0.000 1.007 29 T CB 2.097 71.090 68.868 0.209 0.000 1.225 29 T HN 0.223 nan 8.240 nan 0.000 0.515 30 P HA 0.374 nan 4.420 nan 0.000 0.273 30 P C -0.688 176.471 177.300 -0.236 0.000 1.250 30 P CA -0.573 62.442 63.100 -0.143 0.000 0.793 30 P CB 0.321 31.960 31.700 -0.102 0.000 1.011 31 M N 1.019 120.354 119.600 -0.442 0.000 2.205 31 M HA 0.264 4.746 4.480 0.003 0.000 0.344 31 M C -0.391 175.675 176.300 -0.391 0.000 1.085 31 M CA -0.338 54.557 55.300 -0.675 0.000 1.001 31 M CB 0.952 32.912 32.600 -1.067 0.000 1.626 31 M HN 0.156 nan 8.290 nan 0.000 0.442 32 D N 3.541 123.896 120.400 -0.075 0.000 2.210 32 D HA 0.352 4.993 4.640 0.003 0.000 0.249 32 D C -0.705 175.687 176.300 0.152 0.000 1.078 32 D CA 0.065 54.034 54.000 -0.052 0.000 0.875 32 D CB 1.240 42.082 40.800 0.070 0.000 1.175 32 D HN 0.431 nan 8.370 nan 0.000 0.440 33 F N 0.680 120.623 119.950 -0.011 0.000 2.399 33 F HA 0.051 4.579 4.527 0.003 0.000 0.342 33 F C 1.309 177.157 175.800 0.081 0.000 1.106 33 F CA -0.792 57.228 58.000 0.034 0.000 1.196 33 F CB 1.123 40.086 39.000 -0.063 0.000 1.163 33 F HN 0.093 nan 8.300 nan 0.000 0.547 34 D N 3.155 123.754 120.400 0.332 0.000 2.396 34 D HA 0.042 4.684 4.640 0.003 0.000 0.225 34 D C 0.417 176.796 176.300 0.131 0.000 1.121 34 D CA -0.269 53.847 54.000 0.195 0.000 0.853 34 D CB 0.674 41.578 40.800 0.174 0.000 1.043 34 D HN 0.445 nan 8.370 nan 0.000 0.500 35 D N 2.859 123.323 120.400 0.107 0.000 2.384 35 D HA -0.100 4.542 4.640 0.003 0.000 0.222 35 D C 1.451 177.779 176.300 0.046 0.000 0.976 35 D CA 0.399 54.442 54.000 0.072 0.000 0.915 35 D CB 0.286 41.125 40.800 0.065 0.000 0.896 35 D HN 0.521 nan 8.370 nan 0.000 0.523 36 A N 0.353 123.201 122.820 0.047 0.000 2.072 36 A HA 0.043 4.364 4.320 0.003 0.000 0.216 36 A C 2.121 179.721 177.584 0.027 0.000 1.156 36 A CA 0.893 52.950 52.037 0.034 0.000 0.701 36 A CB 0.152 19.172 19.000 0.032 0.000 0.816 36 A HN 0.234 nan 8.150 nan 0.000 0.458 37 V N -4.567 115.362 119.914 0.024 0.000 3.497 37 V HA 0.257 4.378 4.120 0.003 0.000 0.272 37 V C -0.627 175.452 176.094 -0.025 0.000 1.474 37 V CA -0.219 62.084 62.300 0.006 0.000 1.025 37 V CB 0.019 31.838 31.823 -0.008 0.000 0.820 37 V HN 0.151 nan 8.190 nan 0.000 0.437 38 D N 2.866 123.242 120.400 -0.040 0.000 2.232 38 D HA 0.659 5.301 4.640 0.003 0.000 0.242 38 D C 0.547 176.765 176.300 -0.137 0.000 1.093 38 D CA 0.530 54.442 54.000 -0.146 0.000 0.845 38 D CB 1.935 42.615 40.800 -0.201 0.000 1.124 38 D HN 0.542 nan 8.370 nan 0.000 0.467 39 A N 4.023 126.727 122.820 -0.193 0.000 2.586 39 A HA 0.193 4.515 4.320 0.003 0.000 0.231 39 A C -1.992 175.548 177.584 -0.075 0.000 1.055 39 A CA -0.466 51.493 52.037 -0.129 0.000 0.756 39 A CB -0.479 18.403 19.000 -0.197 0.000 0.988 39 A HN 0.335 nan 8.150 nan 0.000 0.509 40 P HA 0.191 nan 4.420 nan 0.000 0.270 40 P C -0.086 177.248 177.300 0.056 0.000 1.223 40 P CA -0.055 63.061 63.100 0.027 0.000 0.785 40 P CB 0.587 32.305 31.700 0.030 0.000 0.923 41 S N 0.562 116.300 115.700 0.065 0.000 2.681 41 S HA 0.366 4.838 4.470 0.003 0.000 0.270 41 S C -0.110 174.473 174.600 -0.029 0.000 1.209 41 S CA -0.702 57.507 58.200 0.014 0.000 0.988 41 S CB 0.213 63.370 63.200 -0.071 0.000 1.006 41 S HN 0.495 nan 8.310 nan 0.000 0.558 42 W N 0.408 121.743 121.300 0.059 0.000 2.129 42 W HA 0.628 5.289 4.660 0.003 0.000 0.349 42 W C -0.780 175.771 176.519 0.054 0.000 1.279 42 W CA -0.648 56.719 57.345 0.037 0.000 1.306 42 W CB -0.058 29.408 29.460 0.010 0.000 1.140 42 W HN 0.389 nan 8.180 nan 0.000 0.613 43 K N 1.305 121.964 120.400 0.431 0.000 2.498 43 K HA 0.603 4.924 4.320 0.003 0.000 0.254 43 K C -1.136 175.673 176.600 0.349 0.000 0.933 43 K CA -0.901 55.565 56.287 0.299 0.000 0.806 43 K CB 2.778 35.346 32.500 0.113 0.000 1.301 43 K HN 0.368 nan 8.250 nan 0.000 0.432 44 I N 2.069 122.835 120.570 0.327 0.000 2.466 44 I HA 0.217 4.388 4.170 0.003 0.000 0.289 44 I C -0.815 175.420 176.117 0.197 0.000 1.026 44 I CA -0.823 60.619 61.300 0.237 0.000 1.078 44 I CB 2.112 40.249 38.000 0.229 0.000 1.249 44 I HN 0.473 nan 8.210 nan 0.000 0.429 45 E N 5.081 125.351 120.200 0.118 0.000 2.115 45 E HA 0.675 5.027 4.350 0.003 0.000 0.282 45 E C -0.796 175.865 176.600 0.100 0.000 0.987 45 E CA -0.208 56.240 56.400 0.080 0.000 0.797 45 E CB 1.586 31.306 29.700 0.034 0.000 1.086 45 E HN 0.627 nan 8.360 nan 0.000 0.397 46 A N 3.665 126.591 122.820 0.176 0.000 2.459 46 A HA 0.536 4.858 4.320 0.003 0.000 0.296 46 A C -0.516 177.167 177.584 0.166 0.000 1.039 46 A CA -0.842 51.286 52.037 0.151 0.000 0.698 46 A CB 0.831 19.905 19.000 0.124 0.000 1.261 46 A HN 0.730 nan 8.150 nan 0.000 0.405 47 R N 1.446 121.986 120.500 0.067 0.000 3.322 47 R HA -0.247 4.094 4.340 0.003 0.000 0.253 47 R C 1.155 177.481 176.300 0.044 0.000 0.987 47 R CA 1.181 57.316 56.100 0.058 0.000 0.666 47 R CB -2.004 28.345 30.300 0.082 0.000 1.072 47 R HN 2.521 nan 8.270 nan 0.000 0.447 48 G N -0.834 107.975 108.800 0.015 0.000 2.184 48 G HA2 -0.379 3.582 3.960 0.003 0.000 0.264 48 G HA3 -0.379 3.582 3.960 0.003 0.000 0.264 48 G C 0.158 175.013 174.900 -0.074 0.000 0.975 48 G CA 1.073 46.162 45.100 -0.019 0.000 0.642 48 G HN 0.441 nan 8.290 nan 0.000 0.536 49 K N -0.209 120.124 120.400 -0.112 0.000 2.238 49 K HA 0.682 5.003 4.320 0.003 0.000 0.239 49 K C -0.725 175.616 176.600 -0.432 0.000 0.987 49 K CA -0.518 55.558 56.287 -0.352 0.000 0.857 49 K CB 1.633 33.761 32.500 -0.620 0.000 1.154 49 K HN 0.039 nan 8.250 nan 0.000 0.439 50 T N 1.793 115.985 114.554 -0.602 0.000 2.815 50 T HA 0.455 4.806 4.350 0.003 0.000 0.289 50 T C -1.077 173.216 174.700 -0.678 0.000 1.000 50 T CA -0.587 61.260 62.100 -0.421 0.000 0.958 50 T CB 0.083 68.815 68.868 -0.227 0.000 0.944 50 T HN 0.219 nan 8.240 nan 0.000 0.442 51 F N 1.697 121.451 119.950 -0.326 0.000 2.436 51 F HA 0.668 5.197 4.527 0.003 0.000 0.340 51 F C 0.864 176.461 175.800 -0.340 0.000 1.113 51 F CA -0.730 56.885 58.000 -0.641 0.000 1.022 51 F CB 2.053 40.376 39.000 -1.129 0.000 1.128 51 F HN 0.347 nan 8.300 nan 0.000 0.466 52 T N 4.562 119.029 114.554 -0.144 0.000 2.993 52 T HA 0.472 4.823 4.350 0.003 0.000 0.312 52 T C -2.845 171.859 174.700 0.006 0.000 1.115 52 T CA -1.703 60.272 62.100 -0.209 0.000 1.027 52 T CB 1.571 70.341 68.868 -0.163 0.000 1.116 52 T HN 0.355 nan 8.240 nan 0.000 0.464 53 P HA 0.435 nan 4.420 nan 0.000 0.274 53 P C -2.783 174.542 177.300 0.041 0.000 1.246 53 P CA -1.370 61.705 63.100 -0.041 0.000 0.795 53 P CB -0.496 31.047 31.700 -0.262 0.000 1.006 54 P HA 0.200 nan 4.420 nan 0.000 0.271 54 P C 0.239 177.542 177.300 0.006 0.000 1.218 54 P CA -0.081 63.039 63.100 0.033 0.000 0.780 54 P CB 0.320 32.016 31.700 -0.006 0.000 0.901 55 R N 2.683 123.138 120.500 -0.074 0.000 4.792 55 R HA 0.184 4.525 4.340 0.003 0.000 0.205 55 R C 0.376 176.297 176.300 -0.631 0.000 1.875 55 R CA 0.245 56.232 56.100 -0.188 0.000 1.588 55 R CB -0.549 29.748 30.300 -0.006 0.000 1.401 55 R HN 0.493 nan 8.270 nan 0.000 0.834 56 K N -0.090 119.814 120.400 -0.826 0.000 2.642 56 K HA 0.155 4.477 4.320 0.003 0.000 0.290 56 K C -0.859 175.383 176.600 -0.597 0.000 1.006 56 K CA -0.489 55.288 56.287 -0.849 0.000 0.869 56 K CB 1.638 33.910 32.500 -0.379 0.000 1.499 56 K HN 0.118 nan 8.250 nan 0.000 0.403 57 T N -1.208 113.069 114.554 -0.461 0.000 2.923 57 T HA 0.669 5.020 4.350 0.003 0.000 0.281 57 T C -0.062 174.585 174.700 -0.088 0.000 0.995 57 T CA -0.528 61.483 62.100 -0.147 0.000 0.985 57 T CB 1.303 70.043 68.868 -0.213 0.000 1.114 57 T HN 0.620 nan 8.240 nan 0.000 0.548 58 S N -0.127 115.595 115.700 0.037 0.000 2.599 58 S HA 0.806 5.277 4.470 0.003 0.000 0.287 58 S C -0.518 174.101 174.600 0.031 0.000 1.105 58 S CA -1.079 57.158 58.200 0.062 0.000 0.899 58 S CB 1.072 64.374 63.200 0.170 0.000 1.100 58 S HN 1.209 nan 8.310 nan 0.000 0.482 59 I N -1.581 119.009 120.570 0.035 0.000 3.042 59 I HA 0.934 5.106 4.170 0.003 0.000 0.310 59 I C -0.180 175.879 176.117 -0.095 0.000 1.117 59 I CA -1.640 59.619 61.300 -0.068 0.000 1.003 59 I CB 1.586 39.532 38.000 -0.091 0.000 1.228 59 I HN 0.855 nan 8.210 nan 0.000 0.443 60 A N 3.606 126.213 122.820 -0.355 0.000 2.271 60 A HA 0.662 4.983 4.320 0.003 0.000 0.288 60 A C -1.950 175.370 177.584 -0.440 0.000 1.094 60 A CA -1.545 50.122 52.037 -0.616 0.000 0.828 60 A CB -0.086 18.183 19.000 -1.219 0.000 1.091 60 A HN 0.710 nan 8.150 nan 0.000 0.493 61 P HA -0.200 nan 4.420 nan 0.000 0.215 61 P C 0.921 178.184 177.300 -0.062 0.000 1.157 61 P CA 2.122 65.194 63.100 -0.047 0.000 0.868 61 P CB -0.246 31.561 31.700 0.177 0.000 0.788 62 Y N -2.186 118.163 120.300 0.082 0.000 2.403 62 Y HA -0.059 4.492 4.550 0.003 0.000 0.291 62 Y C 1.958 177.955 175.900 0.161 0.000 1.143 62 Y CA 1.163 59.313 58.100 0.084 0.000 1.257 62 Y CB -2.338 36.155 38.460 0.054 0.000 0.984 62 Y HN -0.153 nan 8.280 nan 0.000 0.550 63 T N 0.374 114.935 114.554 0.013 0.000 2.937 63 T HA 0.067 4.419 4.350 0.003 0.000 0.260 63 T C 2.255 177.018 174.700 0.105 0.000 1.051 63 T CA 1.035 63.193 62.100 0.097 0.000 1.141 63 T CB -0.455 68.371 68.868 -0.070 0.000 0.879 63 T HN 0.542 nan 8.240 nan 0.000 0.459 64 A N 1.114 123.958 122.820 0.040 0.000 1.940 64 A HA 0.123 4.445 4.320 0.003 0.000 0.219 64 A C 2.174 179.834 177.584 0.127 0.000 1.176 64 A CA 1.671 53.750 52.037 0.069 0.000 0.631 64 A CB -0.787 18.241 19.000 0.045 0.000 0.814 64 A HN 0.503 nan 8.150 nan 0.000 0.446 65 G N -2.817 106.075 108.800 0.152 0.000 3.605 65 G HA2 0.279 4.241 3.960 0.003 0.000 0.277 65 G HA3 0.279 4.241 3.960 0.003 0.000 0.277 65 G C 0.733 175.669 174.900 0.060 0.000 1.093 65 G CA 0.107 45.319 45.100 0.188 0.000 0.821 65 G HN 0.337 nan 8.290 nan 0.000 0.532 66 F N 1.251 121.172 119.950 -0.047 0.000 2.269 66 F HA 0.009 4.538 4.527 0.003 0.000 0.301 66 F C 2.420 178.082 175.800 -0.230 0.000 1.082 66 F CA 1.448 59.379 58.000 -0.116 0.000 1.360 66 F CB 0.304 39.245 39.000 -0.098 0.000 1.041 66 F HN 0.196 nan 8.300 nan 0.000 0.512 67 K N 0.105 120.429 120.400 -0.127 0.000 2.152 67 K HA -0.196 4.126 4.320 0.003 0.000 0.206 67 K C 2.191 178.601 176.600 -0.317 0.000 1.048 67 K CA 1.615 57.775 56.287 -0.212 0.000 0.933 67 K CB -0.290 32.211 32.500 0.002 0.000 0.721 67 K HN 0.394 nan 8.250 nan 0.000 0.447 68 S N -0.085 115.306 115.700 -0.515 0.000 2.474 68 S HA -0.095 4.377 4.470 0.003 0.000 0.235 68 S C 1.825 176.160 174.600 -0.442 0.000 0.997 68 S CA 0.795 58.573 58.200 -0.702 0.000 0.949 68 S CB -0.127 62.151 63.200 -1.535 0.000 0.766 68 S HN 0.292 nan 8.310 nan 0.000 0.517 69 M N 0.459 119.753 119.600 -0.510 0.000 2.357 69 M HA 0.254 4.735 4.480 0.003 0.000 0.266 69 M C 1.971 178.188 176.300 -0.139 0.000 1.095 69 M CA 0.857 55.895 55.300 -0.435 0.000 1.156 69 M CB -0.340 31.754 32.600 -0.844 0.000 1.365 69 M HN 0.285 nan 8.290 nan 0.000 0.447 70 I N -0.788 119.543 120.570 -0.399 0.000 2.179 70 I HA -0.268 3.903 4.170 0.003 0.000 0.242 70 I C 1.038 176.992 176.117 -0.272 0.000 1.088 70 I CA 1.413 62.495 61.300 -0.365 0.000 1.357 70 I CB -0.227 37.393 38.000 -0.633 0.000 1.051 70 I HN 0.226 nan 8.210 nan 0.000 0.409 71 Y N 0.804 121.060 120.300 -0.073 0.000 2.645 71 Y HA 0.232 4.784 4.550 0.002 0.000 0.307 71 Y C 1.228 177.108 175.900 -0.032 0.000 1.151 71 Y CA -0.720 57.354 58.100 -0.044 0.000 1.291 71 Y CB -0.643 37.789 38.460 -0.047 0.000 1.135 71 Y HN -0.061 nan 8.280 nan 0.000 0.523 72 S N 1.266 117.036 115.700 0.117 0.000 2.572 72 S HA -0.041 4.431 4.470 0.003 0.000 0.279 72 S C 1.364 176.037 174.600 0.122 0.000 1.341 72 S CA -0.258 58.005 58.200 0.106 0.000 1.043 72 S CB 0.535 63.835 63.200 0.167 0.000 0.887 72 S HN 0.636 nan 8.310 nan 0.000 0.516 73 D N 3.803 124.254 120.400 0.085 0.000 2.363 73 D HA -0.064 4.578 4.640 0.003 0.000 0.220 73 D C 1.254 177.627 176.300 0.122 0.000 0.994 73 D CA 0.440 54.472 54.000 0.054 0.000 0.890 73 D CB -0.067 40.740 40.800 0.011 0.000 0.906 73 D HN 0.547 nan 8.370 nan 0.000 0.530 74 L N -0.035 121.327 121.223 0.232 0.000 2.628 74 L HA 0.183 4.524 4.340 0.003 0.000 0.229 74 L C 0.912 178.043 176.870 0.435 0.000 1.137 74 L CA -0.561 54.521 54.840 0.403 0.000 0.909 74 L CB 0.011 42.263 42.059 0.321 0.000 1.137 74 L HN -0.164 nan 8.230 nan 0.000 0.470 75 R N 1.542 122.226 120.500 0.308 0.000 2.570 75 R HA 0.116 4.457 4.340 0.003 0.000 0.277 75 R C -0.158 176.175 176.300 0.055 0.000 1.039 75 R CA 0.120 56.285 56.100 0.108 0.000 1.065 75 R CB 0.126 30.433 30.300 0.012 0.000 0.964 75 R HN 0.055 nan 8.270 nan 0.000 0.428 76 I N 8.818 129.360 120.570 -0.047 0.000 2.581 76 I HA 0.028 4.199 4.170 0.003 0.000 0.285 76 I C -1.093 174.915 176.117 -0.182 0.000 1.129 76 I CA -1.155 60.096 61.300 -0.082 0.000 1.397 76 I CB 1.116 39.042 38.000 -0.124 0.000 1.399 76 I HN 0.684 nan 8.210 nan 0.000 0.537 77 P HA -0.083 nan 4.420 nan 0.000 0.220 77 P C -0.674 176.399 177.300 -0.378 0.000 1.152 77 P CA 1.453 64.269 63.100 -0.474 0.000 0.812 77 P CB 0.303 31.521 31.700 -0.803 0.000 0.792 78 Y N -5.531 114.731 120.300 -0.063 0.000 2.741 78 Y HA 0.623 5.175 4.550 0.002 0.000 0.339 78 Y C -3.243 172.495 175.900 -0.269 0.000 1.226 78 Y CA -4.014 54.005 58.100 -0.135 0.000 1.072 78 Y CB -0.864 37.539 38.460 -0.094 0.000 1.331 78 Y HN -0.370 nan 8.280 nan 0.000 0.453 79 P HA 0.238 nan 4.420 nan 0.000 0.266 79 P C -0.849 176.426 177.300 -0.042 0.000 1.195 79 P CA 0.594 63.470 63.100 -0.373 0.000 0.768 79 P CB 0.359 31.650 31.700 -0.681 0.000 0.838 80 M N 2.155 121.730 119.600 -0.041 0.000 2.518 80 M HA 0.456 4.938 4.480 0.003 0.000 0.300 80 M C -0.185 176.211 176.300 0.160 0.000 1.175 80 M CA -0.645 54.714 55.300 0.098 0.000 0.890 80 M CB 2.976 35.606 32.600 0.050 0.000 1.710 80 M HN 0.101 nan 8.290 nan 0.000 0.453 81 K N 1.595 122.151 120.400 0.261 0.000 2.378 81 K HA 0.510 4.831 4.320 0.003 0.000 0.252 81 K C -1.063 175.684 176.600 0.245 0.000 0.931 81 K CA -0.794 55.650 56.287 0.262 0.000 0.794 81 K CB 2.222 34.836 32.500 0.189 0.000 1.181 81 K HN 0.751 nan 8.250 nan 0.000 0.425 82 R N 3.626 124.197 120.500 0.117 0.000 2.370 82 R HA 0.036 4.377 4.340 0.003 0.000 0.309 82 R C 0.454 176.739 176.300 -0.026 0.000 1.059 82 R CA 0.344 56.293 56.100 -0.252 0.000 0.981 82 R CB 0.564 30.737 30.300 -0.211 0.000 0.972 82 R HN 0.698 nan 8.270 nan 0.000 0.437 83 K N 1.386 121.729 120.400 -0.096 0.000 2.063 83 K HA -0.151 4.171 4.320 0.003 0.000 0.208 83 K C 1.604 178.216 176.600 0.019 0.000 1.048 83 K CA 2.093 58.373 56.287 -0.012 0.000 0.928 83 K CB 0.024 32.506 32.500 -0.030 0.000 0.713 83 K HN 0.690 nan 8.250 nan 0.000 0.442 84 S N 0.397 116.103 115.700 0.010 0.000 2.607 84 S HA -0.049 4.423 4.470 0.003 0.000 0.224 84 S C 0.330 175.001 174.600 0.117 0.000 0.969 84 S CA -0.146 58.080 58.200 0.043 0.000 0.927 84 S CB -0.379 62.837 63.200 0.027 0.000 0.772 84 S HN 0.214 nan 8.310 nan 0.000 0.533 85 F N 3.083 123.032 119.950 -0.001 0.000 2.391 85 F HA 0.535 5.063 4.527 0.002 0.000 0.359 85 F C -0.589 175.238 175.800 0.045 0.000 1.122 85 F CA -1.453 56.574 58.000 0.044 0.000 1.120 85 F CB 0.933 39.983 39.000 0.083 0.000 1.142 85 F HN -0.048 nan 8.300 nan 0.000 0.483 86 D N 8.798 128.833 120.400 -0.608 0.000 2.462 86 D HA 0.348 4.989 4.640 0.003 0.000 0.245 86 D C -2.152 173.698 176.300 -0.751 0.000 1.122 86 D CA -2.450 51.231 54.000 -0.532 0.000 0.864 86 D CB 2.219 42.876 40.800 -0.238 0.000 1.098 86 D HN 0.224 nan 8.370 nan 0.000 0.541 87 P HA -0.087 nan 4.420 nan 0.000 0.216 87 P C 0.168 177.317 177.300 -0.253 0.000 1.150 87 P CA 1.165 63.952 63.100 -0.522 0.000 0.843 87 P CB 0.341 31.880 31.700 -0.269 0.000 0.787 88 N N -2.092 116.490 118.700 -0.196 0.000 2.280 88 N HA 0.172 4.914 4.740 0.003 0.000 0.192 88 N C 1.005 176.459 175.510 -0.094 0.000 1.109 88 N CA 0.399 53.384 53.050 -0.109 0.000 0.855 88 N CB 0.318 38.760 38.487 -0.075 0.000 0.974 88 N HN 0.130 nan 8.380 nan 0.000 0.482 89 G N -0.487 108.235 108.800 -0.131 0.000 3.340 89 G HA2 0.200 4.161 3.960 0.003 0.000 0.176 89 G HA3 0.200 4.161 3.960 0.003 0.000 0.176 89 G C -0.899 173.949 174.900 -0.087 0.000 1.103 89 G CA -0.388 44.659 45.100 -0.089 0.000 0.779 89 G HN -0.107 nan 8.290 nan 0.000 0.673 90 E N 1.127 121.285 120.200 -0.069 0.000 2.257 90 E HA 0.239 4.591 4.350 0.003 0.000 0.278 90 E C 0.939 177.508 176.600 -0.052 0.000 1.049 90 E CA -0.162 56.217 56.400 -0.034 0.000 0.876 90 E CB 1.650 31.344 29.700 -0.010 0.000 1.035 90 E HN 0.396 nan 8.360 nan 0.000 0.419 91 R N 2.080 122.584 120.500 0.006 0.000 2.240 91 R HA 0.034 4.376 4.340 0.003 0.000 0.203 91 R C -0.114 176.332 176.300 0.242 0.000 1.011 91 R CA -0.184 55.984 56.100 0.113 0.000 1.007 91 R CB 0.046 30.498 30.300 0.254 0.000 0.911 91 R HN 0.455 nan 8.270 nan 0.000 0.468 92 N N 0.878 119.661 118.700 0.140 0.000 2.669 92 N HA -0.125 4.616 4.740 0.003 0.000 0.266 92 N C -2.179 173.426 175.510 0.159 0.000 1.024 92 N CA 0.380 53.505 53.050 0.126 0.000 0.766 92 N CB -0.548 37.997 38.487 0.097 0.000 0.898 92 N HN 0.194 nan 8.380 nan 0.000 0.548 93 P HA -0.208 nan 4.420 nan 0.000 0.216 93 P C 1.756 179.143 177.300 0.146 0.000 1.150 93 P CA 1.264 64.466 63.100 0.170 0.000 0.843 93 P CB 0.137 31.924 31.700 0.146 0.000 0.787 94 Q N -0.120 119.746 119.800 0.110 0.000 2.437 94 Q HA -0.099 4.242 4.340 0.003 0.000 0.210 94 Q C 1.449 177.510 176.000 0.103 0.000 0.972 94 Q CA 1.358 57.221 55.803 0.100 0.000 0.903 94 Q CB -1.143 27.636 28.738 0.069 0.000 0.967 94 Q HN 0.338 nan 8.270 nan 0.000 0.486 95 L N 0.676 121.958 121.223 0.098 0.000 2.607 95 L HA 0.246 4.587 4.340 0.003 0.000 0.228 95 L C 0.626 177.534 176.870 0.064 0.000 1.123 95 L CA -0.297 54.585 54.840 0.070 0.000 0.890 95 L CB 0.149 42.237 42.059 0.049 0.000 1.103 95 L HN -0.023 nan 8.230 nan 0.000 0.468 96 R N 0.691 121.262 120.500 0.118 0.000 2.449 96 R HA 0.230 4.572 4.340 0.003 0.000 0.296 96 R C 1.159 177.540 176.300 0.135 0.000 1.047 96 R CA 0.735 56.912 56.100 0.129 0.000 1.018 96 R CB 0.301 30.740 30.300 0.233 0.000 0.962 96 R HN 0.285 nan 8.270 nan 0.000 0.428 97 G N 1.772 110.508 108.800 -0.106 0.000 2.162 97 G HA2 -0.388 3.573 3.960 0.003 0.000 0.260 97 G HA3 -0.388 3.573 3.960 0.003 0.000 0.260 97 G C 0.944 175.740 174.900 -0.174 0.000 0.976 97 G CA 0.365 45.215 45.100 -0.417 0.000 0.655 97 G HN 0.731 nan 8.290 nan 0.000 0.533 98 A N 0.163 122.942 122.820 -0.069 0.000 1.940 98 A HA 0.257 4.579 4.320 0.003 0.000 0.219 98 A C 2.796 180.353 177.584 -0.045 0.000 1.176 98 A CA 2.344 54.364 52.037 -0.028 0.000 0.631 98 A CB -0.957 18.035 19.000 -0.012 0.000 0.814 98 A HN 1.630 nan 8.150 nan 0.000 0.446 99 G N -0.493 108.267 108.800 -0.067 0.000 2.422 99 G HA2 -0.128 3.833 3.960 0.003 0.000 0.218 99 G HA3 -0.128 3.833 3.960 0.003 0.000 0.218 99 G C 1.436 176.307 174.900 -0.050 0.000 1.146 99 G CA 1.142 46.224 45.100 -0.030 0.000 0.769 99 G HN 0.395 nan 8.290 nan 0.000 0.547 100 L N 1.256 122.401 121.223 -0.130 0.000 2.083 100 L HA 0.024 4.365 4.340 0.003 0.000 0.209 100 L C 2.901 179.713 176.870 -0.096 0.000 1.083 100 L CA 1.806 56.549 54.840 -0.162 0.000 0.752 100 L CB -0.520 41.352 42.059 -0.311 0.000 0.899 100 L HN 0.164 nan 8.230 nan 0.000 0.433 101 S N -0.451 115.216 115.700 -0.054 0.000 2.469 101 S HA -0.135 4.337 4.470 0.003 0.000 0.238 101 S C 1.353 175.951 174.600 -0.003 0.000 0.998 101 S CA 1.221 59.419 58.200 -0.004 0.000 0.957 101 S CB -0.290 62.928 63.200 0.030 0.000 0.764 101 S HN 0.617 nan 8.310 nan 0.000 0.514 102 K N 0.123 120.517 120.400 -0.010 0.000 2.478 102 K HA 0.351 4.673 4.320 0.003 0.000 0.205 102 K C -0.439 176.164 176.600 0.004 0.000 1.033 102 K CA -0.199 56.090 56.287 0.003 0.000 1.091 102 K CB 0.291 32.797 32.500 0.010 0.000 0.844 102 K HN -0.134 nan 8.250 nan 0.000 0.507 103 Q N 1.170 120.962 119.800 -0.014 0.000 2.494 103 Q HA -0.193 4.149 4.340 0.003 0.000 0.272 103 Q C -1.140 174.879 176.000 0.032 0.000 1.145 103 Q CA 1.592 57.390 55.803 -0.009 0.000 0.943 103 Q CB -1.845 26.891 28.738 -0.004 0.000 1.338 103 Q HN 0.648 nan 8.270 nan 0.000 0.492 104 D N -2.366 118.061 120.400 0.044 0.000 2.823 104 D HA 0.291 4.932 4.640 0.003 0.000 0.255 104 D C -2.195 174.183 176.300 0.129 0.000 1.257 104 D CA -1.741 52.323 54.000 0.106 0.000 0.803 104 D CB 0.953 41.811 40.800 0.096 0.000 1.384 104 D HN -0.153 nan 8.370 nan 0.000 0.541 105 P HA -0.103 nan 4.420 nan 0.000 0.215 105 P C 1.206 178.695 177.300 0.316 0.000 1.157 105 P CA 1.164 64.348 63.100 0.140 0.000 0.874 105 P CB 0.050 31.766 31.700 0.026 0.000 0.790 106 W N 0.515 121.968 121.300 0.254 0.000 2.342 106 W HA -0.172 4.489 4.660 0.003 0.000 0.297 106 W C 2.714 179.300 176.519 0.111 0.000 1.213 106 W CA 1.737 59.105 57.345 0.038 0.000 1.251 106 W CB -1.519 27.870 29.460 -0.119 0.000 1.136 106 W HN 0.012 nan 8.180 nan 0.000 0.526 107 S N -0.512 115.371 115.700 0.305 0.000 2.440 107 S HA -0.218 4.253 4.470 0.003 0.000 0.238 107 S C 1.292 175.955 174.600 0.106 0.000 1.010 107 S CA 1.677 59.980 58.200 0.172 0.000 0.972 107 S CB -0.457 62.811 63.200 0.113 0.000 0.774 107 S HN 0.160 nan 8.310 nan 0.000 0.501 108 D N 0.223 120.678 120.400 0.091 0.000 2.312 108 D HA 0.164 4.805 4.640 0.003 0.000 0.211 108 D C -0.363 175.691 176.300 -0.409 0.000 0.964 108 D CA 0.672 54.565 54.000 -0.178 0.000 0.877 108 D CB 0.019 40.629 40.800 -0.316 0.000 0.924 108 D HN 0.542 nan 8.370 nan 0.000 0.515 109 Y N 0.013 120.360 120.300 0.078 0.000 2.549 109 Y HA 0.384 4.935 4.550 0.003 0.000 0.339 109 Y C 0.390 176.340 175.900 0.083 0.000 1.053 109 Y CA -1.247 56.899 58.100 0.077 0.000 1.105 109 Y CB 1.356 39.856 38.460 0.067 0.000 1.258 109 Y HN -0.228 nan 8.280 nan 0.000 0.478 110 E N 0.857 121.191 120.200 0.223 0.000 2.312 110 E HA 0.535 4.886 4.350 0.003 0.000 0.267 110 E C -1.202 175.470 176.600 0.121 0.000 0.894 110 E CA -1.401 55.078 56.400 0.132 0.000 0.773 110 E CB 2.311 32.049 29.700 0.064 0.000 1.241 110 E HN 0.596 nan 8.360 nan 0.000 0.432 111 R N 2.153 122.655 120.500 0.004 0.000 2.490 111 R HA 0.436 4.778 4.340 0.003 0.000 0.280 111 R C -0.248 175.969 176.300 -0.138 0.000 1.077 111 R CA -0.210 55.788 56.100 -0.171 0.000 1.065 111 R CB 0.419 30.316 30.300 -0.673 0.000 1.003 111 R HN 0.700 nan 8.270 nan 0.000 0.470 112 I N -0.622 119.869 120.570 -0.131 0.000 3.095 112 I HA 0.431 4.603 4.170 0.003 0.000 0.310 112 I C -0.500 175.540 176.117 -0.129 0.000 1.196 112 I CA -1.207 60.036 61.300 -0.095 0.000 0.985 112 I CB 2.255 40.235 38.000 -0.033 0.000 1.250 112 I HN 0.685 nan 8.210 nan 0.000 0.446 113 S N 1.206 116.861 115.700 -0.075 0.000 2.632 113 S HA 0.269 4.740 4.470 0.003 0.000 0.267 113 S C 0.236 174.820 174.600 -0.028 0.000 1.276 113 S CA -0.377 57.803 58.200 -0.033 0.000 0.998 113 S CB 0.835 64.050 63.200 0.025 0.000 0.953 113 S HN 0.863 nan 8.310 nan 0.000 0.547 114 W N 0.664 121.956 121.300 -0.013 0.000 2.363 114 W HA -0.044 4.618 4.660 0.003 0.000 0.296 114 W C 2.209 178.691 176.519 -0.061 0.000 1.212 114 W CA 1.480 58.800 57.345 -0.040 0.000 1.260 114 W CB -0.377 29.051 29.460 -0.053 0.000 1.131 114 W HN 0.900 nan 8.180 nan 0.000 0.530 115 D N -0.000 120.516 120.400 0.194 0.000 2.117 115 D HA -0.241 4.401 4.640 0.003 0.000 0.197 115 D C 1.917 178.258 176.300 0.069 0.000 0.987 115 D CA 1.729 55.790 54.000 0.101 0.000 0.829 115 D CB -0.174 40.672 40.800 0.076 0.000 0.961 115 D HN 0.211 nan 8.370 nan 0.000 0.460 116 E N -0.756 119.477 120.200 0.056 0.000 2.107 116 E HA -0.098 4.253 4.350 0.003 0.000 0.191 116 E C 1.992 178.626 176.600 0.056 0.000 0.982 116 E CA 0.723 57.151 56.400 0.046 0.000 0.809 116 E CB -0.106 29.612 29.700 0.031 0.000 0.756 116 E HN 0.298 nan 8.360 nan 0.000 0.459 117 A N 0.710 123.550 122.820 0.033 0.000 1.883 117 A HA -0.221 4.101 4.320 0.003 0.000 0.217 117 A C 2.447 180.092 177.584 0.101 0.000 1.186 117 A CA 2.513 54.570 52.037 0.034 0.000 0.624 117 A CB -1.275 17.663 19.000 -0.103 0.000 0.822 117 A HN 0.504 nan 8.150 nan 0.000 0.444 118 T N -2.387 112.205 114.554 0.064 0.000 2.867 118 T HA -0.124 4.227 4.350 0.003 0.000 0.268 118 T C 1.369 176.166 174.700 0.161 0.000 1.057 118 T CA 1.440 63.556 62.100 0.027 0.000 1.136 118 T CB -0.449 68.236 68.868 -0.306 0.000 0.874 118 T HN 0.343 nan 8.240 nan 0.000 0.466 119 D N 1.452 121.916 120.400 0.108 0.000 2.117 119 D HA 0.025 4.667 4.640 0.003 0.000 0.197 119 D C 2.078 178.447 176.300 0.114 0.000 0.987 119 D CA 0.776 54.842 54.000 0.109 0.000 0.829 119 D CB -0.338 40.506 40.800 0.073 0.000 0.961 119 D HN 0.431 nan 8.370 nan 0.000 0.460 120 I N 0.350 120.987 120.570 0.111 0.000 2.179 120 I HA -0.235 3.937 4.170 0.003 0.000 0.242 120 I C 2.405 178.552 176.117 0.050 0.000 1.088 120 I CA 0.640 61.986 61.300 0.078 0.000 1.357 120 I CB -0.213 37.870 38.000 0.138 0.000 1.051 120 I HN -0.098 nan 8.210 nan 0.000 0.409 121 V N 0.441 120.480 119.914 0.209 0.000 2.295 121 V HA -0.239 3.882 4.120 0.003 0.000 0.246 121 V C 2.449 178.674 176.094 0.219 0.000 1.049 121 V CA 1.594 64.061 62.300 0.277 0.000 1.024 121 V CB -0.461 31.579 31.823 0.361 0.000 0.648 121 V HN 0.236 nan 8.190 nan 0.000 0.447 122 V N 0.323 120.415 119.914 0.297 0.000 2.343 122 V HA -0.261 3.861 4.120 0.003 0.000 0.247 122 V C 2.713 178.890 176.094 0.139 0.000 1.051 122 V CA 1.972 64.426 62.300 0.256 0.000 1.036 122 V CB -1.145 30.848 31.823 0.284 0.000 0.654 122 V HN 0.564 nan 8.190 nan 0.000 0.451 123 A N -0.528 122.344 122.820 0.087 0.000 1.940 123 A HA -0.210 4.112 4.320 0.003 0.000 0.219 123 A C 2.219 179.812 177.584 0.015 0.000 1.176 123 A CA 1.701 53.762 52.037 0.040 0.000 0.631 123 A CB -0.382 18.625 19.000 0.012 0.000 0.814 123 A HN 0.523 nan 8.150 nan 0.000 0.446 124 E N -0.036 120.139 120.200 -0.041 0.000 2.072 124 E HA -0.121 4.231 4.350 0.003 0.000 0.191 124 E C 2.030 178.687 176.600 0.096 0.000 0.985 124 E CA 1.005 57.372 56.400 -0.055 0.000 0.801 124 E CB -0.426 29.075 29.700 -0.331 0.000 0.750 124 E HN 0.729 nan 8.360 nan 0.000 0.452 125 I N 1.861 122.515 120.570 0.140 0.000 2.127 125 I HA -0.301 3.871 4.170 0.003 0.000 0.241 125 I C 1.944 178.128 176.117 0.112 0.000 1.075 125 I CA 1.069 62.474 61.300 0.175 0.000 1.334 125 I CB -0.346 37.774 38.000 0.200 0.000 1.040 125 I HN 0.045 nan 8.210 nan 0.000 0.405 126 N N 0.586 119.327 118.700 0.068 0.000 2.188 126 N HA -0.176 4.565 4.740 0.003 0.000 0.184 126 N C 1.855 177.367 175.510 0.003 0.000 1.018 126 N CA 0.978 54.020 53.050 -0.012 0.000 0.858 126 N CB -0.460 38.017 38.487 -0.016 0.000 0.989 126 N HN 0.363 nan 8.380 nan 0.000 0.426 127 R N 1.046 121.583 120.500 0.061 0.000 2.073 127 R HA 0.023 4.364 4.340 0.003 0.000 0.234 127 R C 2.096 178.466 176.300 0.117 0.000 1.134 127 R CA 0.983 57.134 56.100 0.085 0.000 0.952 127 R CB -0.246 30.102 30.300 0.080 0.000 0.850 127 R HN 0.135 nan 8.270 nan 0.000 0.433 128 I N 0.881 121.553 120.570 0.170 0.000 2.252 128 I HA -0.249 3.922 4.170 0.003 0.000 0.245 128 I C 2.298 178.555 176.117 0.234 0.000 1.102 128 I CA 1.397 62.864 61.300 0.278 0.000 1.385 128 I CB -0.205 37.983 38.000 0.313 0.000 1.064 128 I HN 0.198 nan 8.210 nan 0.000 0.414 129 K N -0.188 120.302 120.400 0.150 0.000 2.097 129 K HA -0.191 4.131 4.320 0.003 0.000 0.206 129 K C 1.962 178.649 176.600 0.145 0.000 1.049 129 K CA 1.468 57.826 56.287 0.118 0.000 0.933 129 K CB -0.251 32.262 32.500 0.021 0.000 0.717 129 K HN 0.495 nan 8.250 nan 0.000 0.442 130 H N -1.292 117.807 119.070 0.048 0.000 2.535 130 H HA 0.077 4.635 4.556 0.002 0.000 0.273 130 H C 1.702 176.990 175.328 -0.067 0.000 0.983 130 H CA 0.334 56.383 56.048 0.003 0.000 1.238 130 H CB 0.448 30.212 29.762 0.004 0.000 1.412 130 H HN 0.235 nan 8.280 nan 0.000 0.562 131 A N -0.260 122.545 122.820 -0.025 0.000 1.973 131 A HA 0.019 4.341 4.320 0.003 0.000 0.210 131 A C 0.951 178.218 177.584 -0.529 0.000 1.200 131 A CA 0.510 52.328 52.037 -0.365 0.000 0.707 131 A CB 0.133 18.765 19.000 -0.613 0.000 0.862 131 A HN 0.307 nan 8.150 nan 0.000 0.461 132 Y N -1.350 119.023 120.300 0.123 0.000 2.441 132 Y HA 0.456 5.007 4.550 0.003 0.000 0.266 132 Y C 1.184 177.162 175.900 0.130 0.000 1.093 132 Y CA -0.147 58.023 58.100 0.117 0.000 1.246 132 Y CB 0.405 38.940 38.460 0.126 0.000 1.262 132 Y HN 0.509 nan 8.280 nan 0.000 0.518 133 G N 0.535 109.493 108.800 0.264 0.000 2.619 133 G HA2 -0.130 3.831 3.960 0.003 0.000 0.686 133 G HA3 -0.130 3.831 3.960 0.003 0.000 0.686 133 G C -2.369 172.669 174.900 0.230 0.000 1.256 133 G CA -0.696 44.537 45.100 0.222 0.000 0.826 133 G HN -0.087 nan 8.290 nan 0.000 0.619 134 P HA -0.134 nan 4.420 nan 0.000 0.216 134 P C 2.227 179.646 177.300 0.198 0.000 1.150 134 P CA 2.542 65.750 63.100 0.181 0.000 0.843 134 P CB -0.030 31.757 31.700 0.144 0.000 0.787 135 S N -0.691 115.134 115.700 0.208 0.000 2.469 135 S HA -0.086 4.386 4.470 0.003 0.000 0.238 135 S C 1.940 176.653 174.600 0.189 0.000 0.998 135 S CA 1.009 59.308 58.200 0.165 0.000 0.957 135 S CB -1.263 62.068 63.200 0.219 0.000 0.764 135 S HN 0.141 nan 8.310 nan 0.000 0.514 136 A N 0.857 123.810 122.820 0.222 0.000 2.206 136 A HA 0.394 4.715 4.320 0.003 0.000 0.211 136 A C 0.901 178.611 177.584 0.210 0.000 1.158 136 A CA 0.134 52.289 52.037 0.197 0.000 0.761 136 A CB -0.494 18.637 19.000 0.218 0.000 0.801 136 A HN 0.626 nan 8.150 nan 0.000 0.473 137 I N 1.247 121.965 120.570 0.247 0.000 2.306 137 I HA 0.231 4.402 4.170 0.003 0.000 0.288 137 I C -0.425 175.890 176.117 0.330 0.000 1.036 137 I CA -0.588 60.896 61.300 0.307 0.000 1.221 137 I CB 1.119 39.322 38.000 0.339 0.000 1.385 137 I HN 0.166 nan 8.210 nan 0.000 0.472 138 L N 6.487 127.885 121.223 0.291 0.000 2.350 138 L HA 0.580 4.921 4.340 0.003 0.000 0.275 138 L C -0.032 177.157 176.870 0.532 0.000 1.099 138 L CA 0.707 55.693 54.840 0.243 0.000 0.808 138 L CB 1.495 43.477 42.059 -0.129 0.000 1.149 138 L HN 0.593 nan 8.230 nan 0.000 0.442 139 S N 2.338 118.404 115.700 0.609 0.000 2.537 139 S HA 0.747 5.219 4.470 0.003 0.000 0.271 139 S C -1.165 173.891 174.600 0.760 0.000 1.148 139 S CA -0.256 58.402 58.200 0.763 0.000 0.868 139 S CB 1.378 64.922 63.200 0.574 0.000 1.115 139 S HN 0.981 nan 8.310 nan 0.000 0.461 140 T N 4.164 119.120 114.554 0.670 0.000 3.486 140 T HA 0.531 4.882 4.350 0.003 0.000 0.375 140 T C -2.922 171.926 174.700 0.247 0.000 1.459 140 T CA -0.784 61.598 62.100 0.469 0.000 1.151 140 T CB 1.643 70.727 68.868 0.361 0.000 1.336 140 T HN 0.443 nan 8.240 nan 0.000 0.477 141 P HA 0.612 nan 4.420 nan 0.000 0.335 141 P C -0.298 177.059 177.300 0.094 0.000 1.388 141 P CA -0.200 62.839 63.100 -0.100 0.000 0.859 141 P CB 0.883 32.169 31.700 -0.689 0.000 2.107 142 S N -2.869 112.882 115.700 0.085 0.000 2.776 142 S HA 0.347 4.819 4.470 0.003 0.000 0.292 142 S C 1.372 175.985 174.600 0.023 0.000 1.187 142 S CA -0.312 57.887 58.200 -0.002 0.000 0.834 142 S CB 0.561 63.742 63.200 -0.032 0.000 1.199 142 S HN 0.245 nan 8.310 nan 0.000 0.514 143 S N 0.985 116.605 115.700 -0.135 0.000 2.359 143 S HA -0.040 4.432 4.470 0.003 0.000 0.224 143 S C 0.548 174.998 174.600 -0.250 0.000 1.035 143 S CA 1.262 59.414 58.200 -0.079 0.000 1.018 143 S CB -0.414 62.728 63.200 -0.097 0.000 0.876 143 S HN 0.615 nan 8.310 nan 0.000 0.448 144 H N -0.598 118.606 119.070 0.222 0.000 2.630 144 H HA 0.566 5.124 4.556 0.002 0.000 0.343 144 H C -0.206 175.262 175.328 0.233 0.000 1.232 144 H CA -0.337 55.904 56.048 0.321 0.000 1.294 144 H CB 1.305 31.301 29.762 0.391 0.000 1.746 144 H HN 0.246 nan 8.280 nan 0.000 0.593 145 H N 0.558 119.730 119.070 0.170 0.000 3.014 145 H HA 0.100 4.658 4.556 0.002 0.000 0.337 145 H C -0.631 174.764 175.328 0.112 0.000 1.320 145 H CA -0.654 55.355 56.048 -0.065 0.000 1.128 145 H CB 1.629 30.962 29.762 -0.715 0.000 1.862 145 H HN 0.379 nan 8.280 nan 0.000 0.536 146 M N 1.696 121.287 119.600 -0.015 0.000 2.250 146 M HA -0.116 4.366 4.480 0.003 0.000 0.337 146 M C 0.752 177.345 176.300 0.489 0.000 1.161 146 M CA 0.521 55.968 55.300 0.245 0.000 1.088 146 M CB -0.314 32.351 32.600 0.109 0.000 1.639 146 M HN 0.418 nan 8.290 nan 0.000 0.447 147 W N 2.432 123.862 121.300 0.216 0.000 2.193 147 W HA 0.342 5.003 4.660 0.002 0.000 0.338 147 W C 0.234 176.881 176.519 0.215 0.000 1.310 147 W CA 0.623 58.099 57.345 0.219 0.000 1.243 147 W CB 0.961 30.477 29.460 0.093 0.000 1.165 147 W HN 0.764 nan 8.180 nan 0.000 0.566 148 G N 3.805 112.507 108.800 -0.162 0.000 2.414 148 G HA2 -0.202 3.759 3.960 0.003 0.000 0.213 148 G HA3 -0.202 3.759 3.960 0.003 0.000 0.213 148 G C -0.086 174.750 174.900 -0.107 0.000 1.444 148 G CA -0.690 44.363 45.100 -0.078 0.000 1.076 148 G HN 0.509 nan 8.290 nan 0.000 0.638 149 N N 0.462 119.017 118.700 -0.242 0.000 2.104 149 N HA -0.118 4.623 4.740 0.003 0.000 0.190 149 N C 2.538 177.934 175.510 -0.191 0.000 1.024 149 N CA 1.670 54.561 53.050 -0.264 0.000 0.853 149 N CB -0.013 38.237 38.487 -0.395 0.000 1.008 149 N HN 0.455 nan 8.380 nan 0.000 0.424 150 V N -0.163 119.609 119.914 -0.237 0.000 2.379 150 V HA -0.048 4.073 4.120 0.003 0.000 0.245 150 V C 2.064 178.158 176.094 0.001 0.000 1.044 150 V CA 1.901 64.117 62.300 -0.141 0.000 1.036 150 V CB -0.910 30.831 31.823 -0.137 0.000 0.664 150 V HN 0.408 nan 8.190 nan 0.000 0.453 151 G N -2.441 106.401 108.800 0.069 0.000 2.985 151 G HA2 -0.045 3.917 3.960 0.003 0.000 0.209 151 G HA3 -0.045 3.917 3.960 0.003 0.000 0.209 151 G C 0.385 175.340 174.900 0.092 0.000 1.165 151 G CA -0.238 44.959 45.100 0.163 0.000 0.776 151 G HN 0.425 nan 8.290 nan 0.000 0.541 152 Y N 1.583 121.787 120.300 -0.160 0.000 2.511 152 Y HA 0.082 4.633 4.550 0.003 0.000 0.347 152 Y C 2.378 178.031 175.900 -0.412 0.000 1.257 152 Y CA -0.037 57.777 58.100 -0.476 0.000 1.469 152 Y CB 0.804 39.092 38.460 -0.287 0.000 1.353 152 Y HN 0.217 nan 8.280 nan 0.000 0.617 153 R N 0.755 120.804 120.500 -0.752 0.000 2.159 153 R HA -0.208 4.134 4.340 0.003 0.000 0.237 153 R C 0.897 176.952 176.300 -0.407 0.000 1.131 153 R CA 2.250 58.005 56.100 -0.575 0.000 0.982 153 R CB -0.719 29.088 30.300 -0.822 0.000 0.868 153 R HN 0.765 nan 8.270 nan 0.000 0.453 154 H N -0.008 119.039 119.070 -0.039 0.000 2.546 154 H HA 0.096 4.654 4.556 0.003 0.000 0.277 154 H C 1.875 177.337 175.328 0.223 0.000 1.004 154 H CA 1.240 57.347 56.048 0.097 0.000 1.231 154 H CB 0.400 30.341 29.762 0.299 0.000 1.382 154 H HN 0.295 nan 8.280 nan 0.000 0.580 155 S N -1.255 114.596 115.700 0.252 0.000 2.612 155 S HA -0.033 4.439 4.470 0.003 0.000 0.193 155 S C 2.096 176.793 174.600 0.162 0.000 0.898 155 S CA 0.738 59.061 58.200 0.205 0.000 0.872 155 S CB -0.361 62.930 63.200 0.151 0.000 0.843 155 S HN 0.306 nan 8.310 nan 0.000 0.611 156 T N 1.178 115.835 114.554 0.171 0.000 2.674 156 T HA -0.064 4.287 4.350 0.003 0.000 0.265 156 T C 1.576 176.443 174.700 0.278 0.000 1.039 156 T CA 1.832 64.115 62.100 0.305 0.000 1.150 156 T CB -0.715 68.418 68.868 0.442 0.000 0.864 156 T HN 0.516 nan 8.240 nan 0.000 0.427 157 Y N 0.970 121.281 120.300 0.019 0.000 2.081 157 Y HA -0.196 4.355 4.550 0.002 0.000 0.280 157 Y C 1.992 177.738 175.900 -0.256 0.000 1.163 157 Y CA 1.348 59.306 58.100 -0.235 0.000 1.135 157 Y CB -0.725 37.390 38.460 -0.575 0.000 0.970 157 Y HN 0.284 nan 8.280 nan 0.000 0.498 158 F N -0.122 119.722 119.950 -0.178 0.000 2.134 158 F HA -0.219 4.310 4.527 0.002 0.000 0.299 158 F C 2.814 178.472 175.800 -0.237 0.000 1.097 158 F CA 1.065 58.897 58.000 -0.280 0.000 1.264 158 F CB -0.301 38.645 39.000 -0.090 0.000 1.001 158 F HN -0.011 nan 8.300 nan 0.000 0.479 159 R N -0.001 120.576 120.500 0.128 0.000 2.105 159 R HA -0.236 4.105 4.340 0.003 0.000 0.239 159 R C 2.172 178.560 176.300 0.147 0.000 1.135 159 R CA 1.782 57.959 56.100 0.130 0.000 0.967 159 R CB -0.486 29.902 30.300 0.147 0.000 0.861 159 R HN 0.309 nan 8.270 nan 0.000 0.442 160 F N 0.492 120.366 119.950 -0.128 0.000 2.094 160 F HA -0.111 4.417 4.527 0.002 0.000 0.291 160 F C 2.102 177.516 175.800 -0.645 0.000 1.109 160 F CA 1.164 58.861 58.000 -0.504 0.000 1.221 160 F CB -0.177 38.090 39.000 -1.222 0.000 1.014 160 F HN -0.091 nan 8.300 nan 0.000 0.473 161 M N 0.794 119.818 119.600 -0.961 0.000 2.144 161 M HA -0.275 4.206 4.480 0.003 0.000 0.260 161 M C 1.801 177.634 176.300 -0.778 0.000 1.067 161 M CA 1.676 56.234 55.300 -1.235 0.000 1.095 161 M CB -1.955 29.488 32.600 -1.928 0.000 1.365 161 M HN 0.361 nan 8.290 nan 0.000 0.406 162 N N -0.301 118.143 118.700 -0.426 0.000 2.289 162 N HA -0.110 4.631 4.740 0.003 0.000 0.184 162 N C 1.535 176.937 175.510 -0.179 0.000 1.016 162 N CA 0.939 53.903 53.050 -0.144 0.000 0.872 162 N CB -0.086 38.323 38.487 -0.131 0.000 0.973 162 N HN 0.378 nan 8.380 nan 0.000 0.433 163 M N -0.453 118.960 119.600 -0.311 0.000 2.502 163 M HA 0.107 4.588 4.480 0.003 0.000 0.243 163 M C 1.689 177.774 176.300 -0.359 0.000 1.130 163 M CA 0.365 55.502 55.300 -0.271 0.000 1.055 163 M CB 0.402 32.865 32.600 -0.228 0.000 1.457 163 M HN 0.229 nan 8.290 nan 0.000 0.488 164 M N -0.836 118.458 119.600 -0.510 0.000 2.999 164 M HA 0.257 4.738 4.480 0.003 0.000 0.246 164 M C 1.056 177.259 176.300 -0.161 0.000 1.478 164 M CA 1.169 56.204 55.300 -0.442 0.000 1.243 164 M CB -0.032 32.075 32.600 -0.822 0.000 1.213 164 M HN 0.150 nan 8.290 nan 0.000 0.564 165 G N -0.225 108.533 108.800 -0.071 0.000 3.356 165 G HA2 0.576 4.537 3.960 0.003 0.000 0.178 165 G HA3 0.576 4.537 3.960 0.003 0.000 0.178 165 G C -0.897 174.175 174.900 0.286 0.000 1.175 165 G CA -0.076 45.132 45.100 0.179 0.000 0.840 165 G HN 0.520 nan 8.290 nan 0.000 0.658 166 F N -2.916 117.008 119.950 -0.044 0.000 2.878 166 F HA 0.596 5.125 4.527 0.002 0.000 0.322 166 F C -1.229 174.597 175.800 0.044 0.000 1.154 166 F CA -1.142 56.867 58.000 0.015 0.000 0.896 166 F CB 1.255 40.249 39.000 -0.010 0.000 1.313 166 F HN 0.385 nan 8.300 nan 0.000 0.451 167 T N 2.180 116.715 114.554 -0.031 0.000 2.743 167 T HA 0.273 4.625 4.350 0.003 0.000 0.292 167 T C -1.438 173.219 174.700 -0.073 0.000 0.972 167 T CA -0.169 61.841 62.100 -0.150 0.000 0.967 167 T CB 0.180 69.050 68.868 0.002 0.000 0.926 167 T HN 0.537 nan 8.240 nan 0.000 0.459 168 Y N 3.009 123.055 120.300 -0.423 0.000 2.304 168 Y HA 0.511 5.062 4.550 0.003 0.000 0.328 168 Y C 0.118 176.041 175.900 0.039 0.000 1.123 168 Y CA -1.906 56.135 58.100 -0.098 0.000 1.218 168 Y CB 0.673 39.024 38.460 -0.182 0.000 1.207 168 Y HN 0.663 nan 8.280 nan 0.000 0.495 169 A N 5.997 128.662 122.820 -0.257 0.000 2.923 169 A HA 0.178 4.500 4.320 0.003 0.000 0.306 169 A C -0.229 177.007 177.584 -0.582 0.000 1.542 169 A CA -0.604 51.257 52.037 -0.295 0.000 1.225 169 A CB -0.818 18.098 19.000 -0.140 0.000 1.147 169 A HN 0.760 nan 8.150 nan 0.000 0.542 170 D N 1.566 121.700 120.400 -0.442 0.000 2.488 170 D HA 0.015 4.656 4.640 0.003 0.000 0.238 170 D C 0.015 176.264 176.300 -0.085 0.000 1.138 170 D CA 0.688 54.459 54.000 -0.381 0.000 0.873 170 D CB 0.395 41.175 40.800 -0.032 0.000 1.183 170 D HN 0.534 nan 8.370 nan 0.000 0.458 171 H N 2.365 121.337 119.070 -0.163 0.000 2.683 171 H HA 0.108 4.666 4.556 0.003 0.000 0.339 171 H C 0.608 176.061 175.328 0.208 0.000 1.081 171 H CA -0.439 55.607 56.048 -0.004 0.000 1.432 171 H CB 0.334 30.109 29.762 0.021 0.000 1.462 171 H HN 0.378 nan 8.280 nan 0.000 0.557 172 N N 3.963 122.879 118.700 0.359 0.000 2.482 172 N HA 0.047 4.789 4.740 0.003 0.000 0.260 172 N C -2.522 173.259 175.510 0.452 0.000 1.236 172 N CA -1.579 51.701 53.050 0.383 0.000 0.938 172 N CB 0.862 39.538 38.487 0.314 0.000 1.128 172 N HN 0.307 nan 8.380 nan 0.000 0.448 173 P HA 0.053 nan 4.420 nan 0.000 0.226 173 P C -0.165 177.274 177.300 0.233 0.000 1.783 173 P CA -0.215 62.804 63.100 -0.135 0.000 0.980 173 P CB -0.293 30.929 31.700 -0.797 0.000 1.967 174 D N 0.280 120.834 120.400 0.256 0.000 2.160 174 D HA -0.251 4.391 4.640 0.003 0.000 0.189 174 D C 1.514 177.831 176.300 0.028 0.000 1.003 174 D CA 1.807 55.895 54.000 0.145 0.000 0.846 174 D CB -1.359 39.483 40.800 0.070 0.000 0.949 174 D HN 0.125 nan 8.370 nan 0.000 0.446 175 S N -0.970 114.613 115.700 -0.196 0.000 2.383 175 S HA -0.111 4.361 4.470 0.003 0.000 0.229 175 S C 1.540 175.753 174.600 -0.644 0.000 1.030 175 S CA 1.160 58.841 58.200 -0.866 0.000 1.002 175 S CB -0.405 61.708 63.200 -1.811 0.000 0.829 175 S HN 0.471 nan 8.310 nan 0.000 0.467 176 W N 1.260 122.567 121.300 0.013 0.000 3.013 176 W HA 0.196 4.857 4.660 0.002 0.000 0.280 176 W C 1.425 178.160 176.519 0.359 0.000 1.249 176 W CA -0.426 57.102 57.345 0.307 0.000 1.577 176 W CB -0.375 29.205 29.460 0.200 0.000 1.057 176 W HN 0.228 nan 8.180 nan 0.000 0.613 177 E N 0.715 121.209 120.200 0.491 0.000 2.786 177 E HA -0.320 4.031 4.350 0.003 0.000 0.237 177 E C 2.091 179.033 176.600 0.570 0.000 0.950 177 E CA 2.554 59.282 56.400 0.546 0.000 1.380 177 E CB -1.519 28.417 29.700 0.394 0.000 1.351 177 E HN 0.328 nan 8.360 nan 0.000 0.484 178 G N -0.172 108.844 108.800 0.361 0.000 2.469 178 G HA2 -0.248 3.714 3.960 0.003 0.000 0.219 178 G HA3 -0.248 3.714 3.960 0.003 0.000 0.219 178 G C 1.442 176.395 174.900 0.089 0.000 1.150 178 G CA 1.203 46.394 45.100 0.152 0.000 0.763 178 G HN 0.346 nan 8.290 nan 0.000 0.561 179 W N -0.456 120.988 121.300 0.240 0.000 2.388 179 W HA 0.076 4.738 4.660 0.003 0.000 0.294 179 W C 2.421 179.028 176.519 0.147 0.000 1.212 179 W CA 0.823 58.267 57.345 0.165 0.000 1.271 179 W CB -0.425 29.180 29.460 0.241 0.000 1.126 179 W HN 0.267 nan 8.180 nan 0.000 0.535 180 H N -1.210 118.033 119.070 0.289 0.000 2.284 180 H HA -0.153 4.404 4.556 0.002 0.000 0.304 180 H C 1.214 176.464 175.328 -0.130 0.000 1.069 180 H CA 2.113 58.127 56.048 -0.056 0.000 1.327 180 H CB -0.755 28.846 29.762 -0.268 0.000 1.387 180 H HN 0.205 nan 8.280 nan 0.000 0.498 181 W N 0.222 121.705 121.300 0.306 0.000 3.139 181 W HA 0.228 4.890 4.660 0.003 0.000 0.260 181 W C 2.196 178.866 176.519 0.253 0.000 1.312 181 W CA 0.473 57.973 57.345 0.258 0.000 1.606 181 W CB 0.206 29.843 29.460 0.295 0.000 1.118 181 W HN 0.278 nan 8.180 nan 0.000 0.675 182 G N -0.650 108.353 108.800 0.338 0.000 2.766 182 G HA2 0.121 4.082 3.960 0.003 0.000 0.201 182 G HA3 0.121 4.082 3.960 0.003 0.000 0.201 182 G C 1.609 176.552 174.900 0.071 0.000 1.177 182 G CA 0.373 45.599 45.100 0.211 0.000 0.773 182 G HN 0.159 nan 8.290 nan 0.000 0.648 183 G N 0.968 109.728 108.800 -0.067 0.000 2.450 183 G HA2 -0.237 3.724 3.960 0.003 0.000 0.220 183 G HA3 -0.237 3.724 3.960 0.003 0.000 0.220 183 G C 1.769 176.687 174.900 0.030 0.000 1.130 183 G CA 1.220 46.218 45.100 -0.169 0.000 0.760 183 G HN 0.340 nan 8.290 nan 0.000 0.557 184 M N -0.046 119.584 119.600 0.050 0.000 2.144 184 M HA -0.135 4.346 4.480 0.003 0.000 0.260 184 M C 2.283 178.502 176.300 -0.134 0.000 1.067 184 M CA 1.371 56.637 55.300 -0.056 0.000 1.095 184 M CB -0.266 32.118 32.600 -0.361 0.000 1.365 184 M HN 0.321 nan 8.290 nan 0.000 0.406 185 H N -1.268 117.811 119.070 0.015 0.000 2.495 185 H HA -0.090 4.468 4.556 0.003 0.000 0.287 185 H C 1.884 177.222 175.328 0.017 0.000 1.033 185 H CA 1.534 57.588 56.048 0.010 0.000 1.307 185 H CB -0.237 29.529 29.762 0.008 0.000 1.401 185 H HN 0.527 nan 8.280 nan 0.000 0.555 186 M N 0.006 119.645 119.600 0.066 0.000 2.325 186 M HA -0.053 4.428 4.480 0.003 0.000 0.265 186 M C 0.948 177.300 176.300 0.086 0.000 1.094 186 M CA 1.081 56.357 55.300 -0.041 0.000 1.161 186 M CB 0.430 32.844 32.600 -0.309 0.000 1.358 186 M HN 0.287 nan 8.290 nan 0.000 0.446 187 W N -0.280 120.975 121.300 -0.074 0.000 2.055 187 W HA 0.628 5.289 4.660 0.003 0.000 0.293 187 W C 0.259 176.724 176.519 -0.090 0.000 0.886 187 W CA -0.291 57.014 57.345 -0.067 0.000 1.384 187 W CB -1.210 28.238 29.460 -0.019 0.000 1.068 187 W HN 0.454 nan 8.180 nan 0.000 0.513 188 G N 2.048 110.965 108.800 0.194 0.000 2.527 188 G HA2 -0.326 3.635 3.960 0.003 0.000 0.262 188 G HA3 -0.326 3.635 3.960 0.003 0.000 0.262 188 G C 0.309 175.056 174.900 -0.255 0.000 1.153 188 G CA 0.627 45.669 45.100 -0.098 0.000 0.954 188 G HN 0.558 nan 8.290 nan 0.000 0.552 189 F N 0.716 120.185 119.950 -0.803 0.000 3.091 189 F HA -0.230 4.299 4.527 0.002 0.000 0.288 189 F C 2.247 177.337 175.800 -1.183 0.000 0.907 189 F CA 1.682 58.725 58.000 -1.596 0.000 1.028 189 F CB -1.836 36.451 39.000 -1.188 0.000 1.022 189 F HN 1.279 nan 8.300 nan 0.000 0.665 190 S N -0.538 114.811 115.700 -0.584 0.000 2.399 190 S HA -0.245 4.226 4.470 0.003 0.000 0.231 190 S C 1.588 176.072 174.600 -0.194 0.000 1.022 190 S CA 1.256 59.283 58.200 -0.289 0.000 0.983 190 S CB -0.836 62.279 63.200 -0.142 0.000 0.803 190 S HN 0.739 nan 8.310 nan 0.000 0.480 191 W N 1.420 122.706 121.300 -0.023 0.000 2.611 191 W HA 0.294 4.956 4.660 0.003 0.000 0.251 191 W C 1.726 178.244 176.519 -0.002 0.000 1.265 191 W CA 0.073 57.432 57.345 0.023 0.000 1.295 191 W CB -0.232 29.272 29.460 0.074 0.000 1.129 191 W HN 0.087 nan 8.180 nan 0.000 0.630 192 R N 0.831 120.993 120.500 -0.563 0.000 2.509 192 R HA 0.266 4.607 4.340 0.003 0.000 0.300 192 R C 0.578 176.674 176.300 -0.339 0.000 0.985 192 R CA -0.184 55.691 56.100 -0.375 0.000 1.092 192 R CB -0.173 29.834 30.300 -0.489 0.000 1.237 192 R HN 0.197 nan 8.270 nan 0.000 0.546 193 L N 0.191 121.176 121.223 -0.397 0.000 3.839 193 L HA -0.324 4.018 4.340 0.003 0.000 0.416 193 L C 0.815 177.613 176.870 -0.121 0.000 1.195 193 L CA 0.822 55.411 54.840 -0.420 0.000 0.946 193 L CB -1.790 39.616 42.059 -1.088 0.000 1.891 193 L HN 0.661 nan 8.230 nan 0.000 0.963 194 G N -2.396 106.354 108.800 -0.083 0.000 2.232 194 G HA2 -0.238 3.724 3.960 0.003 0.000 0.226 194 G HA3 -0.238 3.724 3.960 0.003 0.000 0.226 194 G C 0.238 175.267 174.900 0.214 0.000 0.996 194 G CA 0.169 45.401 45.100 0.221 0.000 0.626 194 G HN 0.367 nan 8.290 nan 0.000 0.509 195 N N 2.364 120.974 118.700 -0.150 0.000 2.513 195 N HA 0.518 5.260 4.740 0.003 0.000 0.274 195 N C -2.274 172.686 175.510 -0.917 0.000 1.189 195 N CA -1.114 51.618 53.050 -0.531 0.000 0.975 195 N CB 1.406 39.572 38.487 -0.535 0.000 1.157 195 N HN 0.278 nan 8.380 nan 0.000 0.465 196 P HA 0.168 nan 4.420 nan 0.000 0.282 196 P C -0.584 176.185 177.300 -0.885 0.000 1.259 196 P CA -0.450 61.726 63.100 -1.540 0.000 0.826 196 P CB 1.094 32.245 31.700 -0.916 0.000 1.064 197 E N 1.208 121.032 120.200 -0.626 0.000 2.392 197 E HA 0.087 4.438 4.350 0.003 0.000 0.256 197 E C 0.145 176.590 176.600 -0.258 0.000 1.145 197 E CA -0.491 55.773 56.400 -0.226 0.000 0.929 197 E CB 0.231 30.099 29.700 0.279 0.000 0.998 197 E HN 0.306 nan 8.360 nan 0.000 0.442 198 Q N 0.690 120.261 119.800 -0.383 0.000 2.064 198 Q HA 0.084 4.425 4.340 0.003 0.000 0.213 198 Q C -0.929 174.932 176.000 -0.232 0.000 0.779 198 Q CA -0.287 55.363 55.803 -0.255 0.000 1.032 198 Q CB 0.293 28.886 28.738 -0.242 0.000 1.203 198 Q HN 0.558 nan 8.270 nan 0.000 0.457 199 Y N 2.210 122.435 120.300 -0.126 0.000 2.904 199 Y HA -0.160 4.392 4.550 0.003 0.000 0.336 199 Y C 1.031 176.938 175.900 0.013 0.000 1.263 199 Y CA 0.635 58.665 58.100 -0.117 0.000 1.547 199 Y CB 0.208 38.576 38.460 -0.154 0.000 1.272 199 Y HN 0.167 nan 8.280 nan 0.000 0.596 200 D N 1.347 121.914 120.400 0.278 0.000 2.955 200 D HA -0.268 4.373 4.640 0.003 0.000 0.226 200 D C 0.966 177.204 176.300 -0.104 0.000 1.178 200 D CA 0.875 54.943 54.000 0.114 0.000 0.808 200 D CB -0.888 40.011 40.800 0.164 0.000 1.099 200 D HN 0.658 nan 8.370 nan 0.000 0.421 201 L N -0.472 120.601 121.223 -0.250 0.000 2.217 201 L HA -0.108 4.233 4.340 0.003 0.000 0.211 201 L C 2.488 178.763 176.870 -0.993 0.000 1.107 201 L CA 0.334 54.790 54.840 -0.641 0.000 0.783 201 L CB -0.145 41.362 42.059 -0.920 0.000 0.919 201 L HN 0.150 nan 8.230 nan 0.000 0.442 202 L N 0.512 121.379 121.223 -0.594 0.000 1.989 202 L HA -0.266 4.076 4.340 0.003 0.000 0.211 202 L C 2.465 179.113 176.870 -0.370 0.000 1.071 202 L CA 2.141 56.741 54.840 -0.399 0.000 0.749 202 L CB -0.567 41.434 42.059 -0.097 0.000 0.890 202 L HN 0.313 nan 8.230 nan 0.000 0.431 203 E N -1.019 119.016 120.200 -0.275 0.000 2.110 203 E HA -0.303 4.048 4.350 0.003 0.000 0.193 203 E C 1.889 178.363 176.600 -0.211 0.000 0.988 203 E CA 1.498 57.782 56.400 -0.193 0.000 0.804 203 E CB -0.233 29.393 29.700 -0.122 0.000 0.745 203 E HN 0.673 nan 8.360 nan 0.000 0.458 204 D N -0.623 119.634 120.400 -0.238 0.000 2.104 204 D HA -0.114 4.527 4.640 0.003 0.000 0.194 204 D C 1.898 178.096 176.300 -0.171 0.000 0.994 204 D CA 1.779 55.714 54.000 -0.108 0.000 0.830 204 D CB -0.517 40.232 40.800 -0.085 0.000 0.959 204 D HN 0.297 nan 8.370 nan 0.000 0.452 205 G N 0.099 108.549 108.800 -0.584 0.000 2.402 205 G HA2 -0.177 3.784 3.960 0.003 0.000 0.216 205 G HA3 -0.177 3.784 3.960 0.003 0.000 0.216 205 G C 1.736 176.519 174.900 -0.194 0.000 1.162 205 G CA 0.473 45.207 45.100 -0.611 0.000 0.777 205 G HN 0.333 nan 8.290 nan 0.000 0.539 206 L N -0.236 120.866 121.223 -0.201 0.000 2.131 206 L HA -0.042 4.299 4.340 0.003 0.000 0.210 206 L C 2.878 179.656 176.870 -0.153 0.000 1.092 206 L CA 1.154 55.883 54.840 -0.186 0.000 0.759 206 L CB -0.176 41.676 42.059 -0.345 0.000 0.903 206 L HN 0.203 nan 8.230 nan 0.000 0.435 207 K N -1.520 118.745 120.400 -0.226 0.000 2.186 207 K HA -0.002 4.320 4.320 0.003 0.000 0.202 207 K C 1.541 177.866 176.600 -0.459 0.000 1.052 207 K CA 0.702 56.758 56.287 -0.385 0.000 0.965 207 K CB 0.198 32.323 32.500 -0.626 0.000 0.746 207 K HN 0.393 nan 8.250 nan 0.000 0.457 208 H N -1.162 117.955 119.070 0.078 0.000 3.241 208 H HA 0.276 4.833 4.556 0.003 0.000 0.260 208 H C 0.170 175.632 175.328 0.223 0.000 1.084 208 H CA -0.160 55.971 56.048 0.139 0.000 1.203 208 H CB 0.405 30.258 29.762 0.151 0.000 1.524 208 H HN 0.015 nan 8.280 nan 0.000 0.521 209 A N 1.657 124.688 122.820 0.351 0.000 2.520 209 A HA 0.080 4.402 4.320 0.003 0.000 0.245 209 A C 0.799 178.536 177.584 0.255 0.000 1.072 209 A CA 0.257 52.534 52.037 0.400 0.000 0.761 209 A CB 0.415 19.575 19.000 0.266 0.000 1.004 209 A HN 0.438 nan 8.150 nan 0.000 0.499 210 E N 1.025 121.366 120.200 0.234 0.000 2.421 210 E HA 0.245 4.597 4.350 0.003 0.000 0.209 210 E C 0.021 176.699 176.600 0.131 0.000 0.871 210 E CA 0.223 56.714 56.400 0.151 0.000 1.064 210 E CB 0.579 30.353 29.700 0.122 0.000 1.075 210 E HN 0.796 nan 8.360 nan 0.000 0.513 211 M N 1.113 120.802 119.600 0.149 0.000 2.471 211 M HA 0.410 4.892 4.480 0.003 0.000 0.284 211 M C -2.180 174.158 176.300 0.064 0.000 1.203 211 M CA -0.414 54.945 55.300 0.098 0.000 0.915 211 M CB 2.233 34.846 32.600 0.021 0.000 1.734 211 M HN -0.138 nan 8.290 nan 0.000 0.485 212 I N 3.979 124.561 120.570 0.020 0.000 2.466 212 I HA 0.447 4.618 4.170 0.003 0.000 0.289 212 I C -1.033 174.795 176.117 -0.482 0.000 1.026 212 I CA -1.033 60.105 61.300 -0.268 0.000 1.078 212 I CB 2.244 39.970 38.000 -0.457 0.000 1.249 212 I HN 0.376 nan 8.210 nan 0.000 0.429 213 V N 6.685 126.234 119.914 -0.609 0.000 2.294 213 V HA 0.288 4.410 4.120 0.003 0.000 0.272 213 V C -0.416 175.381 176.094 -0.496 0.000 1.027 213 V CA -0.397 61.578 62.300 -0.543 0.000 0.823 213 V CB 0.429 31.868 31.823 -0.639 0.000 1.030 213 V HN 0.379 nan 8.190 nan 0.000 0.457 214 F N 4.428 124.086 119.950 -0.486 0.000 2.439 214 F HA 0.283 4.812 4.527 0.002 0.000 0.356 214 F C 0.198 175.965 175.800 -0.055 0.000 1.161 214 F CA -0.136 57.625 58.000 -0.397 0.000 1.151 214 F CB 0.481 38.904 39.000 -0.962 0.000 1.222 214 F HN 0.487 nan 8.300 nan 0.000 0.558 215 W N 4.127 125.526 121.300 0.165 0.000 2.329 215 W HA 0.276 4.938 4.660 0.002 0.000 0.312 215 W C 0.673 177.422 176.519 0.383 0.000 1.054 215 W CA -1.215 56.323 57.345 0.323 0.000 1.245 215 W CB 1.409 31.142 29.460 0.454 0.000 1.255 215 W HN 0.521 nan 8.180 nan 0.000 0.436 216 S N 3.603 119.653 115.700 0.583 0.000 3.682 216 S HA -0.226 4.245 4.470 0.003 0.000 0.354 216 S C -0.321 174.457 174.600 0.296 0.000 1.034 216 S CA 1.402 59.783 58.200 0.303 0.000 1.084 216 S CB -1.247 61.921 63.200 -0.053 0.000 0.903 216 S HN 0.560 nan 8.310 nan 0.000 0.470 217 S N 0.828 116.726 115.700 0.330 0.000 2.647 217 S HA 0.565 5.036 4.470 0.003 0.000 0.300 217 S C -1.344 173.390 174.600 0.223 0.000 1.129 217 S CA -0.452 57.916 58.200 0.280 0.000 1.029 217 S CB 1.657 65.069 63.200 0.353 0.000 1.007 217 S HN 0.421 nan 8.310 nan 0.000 0.484 218 D N 5.412 125.886 120.400 0.124 0.000 2.441 218 D HA 0.421 5.063 4.640 0.003 0.000 0.287 218 D C -1.932 174.371 176.300 0.005 0.000 1.198 218 D CA -2.077 51.955 54.000 0.053 0.000 0.894 218 D CB 1.450 42.283 40.800 0.055 0.000 1.070 218 D HN 0.218 nan 8.370 nan 0.000 0.499 219 P HA -0.159 nan 4.420 nan 0.000 0.216 219 P C 1.242 178.514 177.300 -0.047 0.000 1.154 219 P CA 0.998 64.063 63.100 -0.058 0.000 0.865 219 P CB 0.493 32.128 31.700 -0.108 0.000 0.789 220 E N -1.029 119.156 120.200 -0.026 0.000 2.077 220 E HA -0.113 4.239 4.350 0.003 0.000 0.193 220 E C 1.993 178.635 176.600 0.070 0.000 0.989 220 E CA 1.464 57.908 56.400 0.074 0.000 0.800 220 E CB -1.229 28.508 29.700 0.061 0.000 0.746 220 E HN 0.280 nan 8.360 nan 0.000 0.452 221 T N 1.822 116.388 114.554 0.020 0.000 2.732 221 T HA -0.030 4.321 4.350 0.003 0.000 0.261 221 T C 1.591 176.228 174.700 -0.105 0.000 1.040 221 T CA 0.983 63.062 62.100 -0.035 0.000 1.145 221 T CB -0.108 68.779 68.868 0.031 0.000 0.866 221 T HN 0.141 nan 8.240 nan 0.000 0.427 222 N N 1.185 119.834 118.700 -0.085 0.000 2.376 222 N HA -0.039 4.703 4.740 0.003 0.000 0.177 222 N C 1.241 176.682 175.510 -0.114 0.000 1.024 222 N CA 1.046 54.032 53.050 -0.106 0.000 0.893 222 N CB -0.017 38.416 38.487 -0.090 0.000 0.980 222 N HN 0.524 nan 8.380 nan 0.000 0.439 223 S N -1.012 114.617 115.700 -0.118 0.000 3.402 223 S HA -0.248 4.224 4.470 0.003 0.000 0.329 223 S C 1.143 175.684 174.600 -0.098 0.000 1.194 223 S CA 1.917 60.038 58.200 -0.130 0.000 0.951 223 S CB -2.037 61.040 63.200 -0.205 0.000 0.975 223 S HN 0.767 nan 8.310 nan 0.000 0.574 224 G N 1.087 109.851 108.800 -0.061 0.000 5.347 224 G HA2 -0.265 3.697 3.960 0.003 0.000 0.299 224 G HA3 -0.265 3.697 3.960 0.003 0.000 0.299 224 G C 0.047 174.972 174.900 0.041 0.000 1.492 224 G CA 0.194 45.270 45.100 -0.039 0.000 0.991 224 G HN 1.955 nan 8.290 nan 0.000 0.749 225 I N -1.863 118.680 120.570 -0.045 0.000 2.718 225 I HA 0.369 4.540 4.170 0.003 0.000 0.287 225 I C 0.534 176.565 176.117 -0.143 0.000 1.645 225 I CA -0.153 61.038 61.300 -0.183 0.000 1.030 225 I CB 0.557 38.441 38.000 -0.194 0.000 1.470 225 I HN 1.148 nan 8.210 nan 0.000 0.455 226 Y N 3.211 123.537 120.300 0.044 0.000 4.851 226 Y HA -0.319 4.233 4.550 0.003 0.000 0.235 226 Y C 1.087 176.984 175.900 -0.005 0.000 0.998 226 Y CA 0.793 58.870 58.100 -0.038 0.000 1.980 226 Y CB -1.651 36.742 38.460 -0.112 0.000 1.561 226 Y HN 0.663 nan 8.280 nan 0.000 0.585 227 A N 0.412 123.265 122.820 0.054 0.000 2.610 227 A HA 0.591 4.912 4.320 0.003 0.000 0.286 227 A C 1.688 179.267 177.584 -0.007 0.000 1.306 227 A CA 0.837 52.853 52.037 -0.035 0.000 0.942 227 A CB -0.799 18.085 19.000 -0.193 0.000 1.112 227 A HN 1.155 nan 8.150 nan 0.000 0.527 228 G N 0.562 109.317 108.800 -0.074 0.000 2.702 228 G HA2 -0.366 3.595 3.960 0.003 0.000 0.342 228 G HA3 -0.366 3.595 3.960 0.003 0.000 0.342 228 G C 0.270 174.790 174.900 -0.633 0.000 1.258 228 G CA 1.411 46.311 45.100 -0.334 0.000 0.990 228 G HN 0.770 nan 8.290 nan 0.000 0.548 229 F N 1.559 121.507 119.950 -0.003 0.000 2.841 229 F HA 0.380 4.908 4.527 0.002 0.000 0.358 229 F C 1.646 177.426 175.800 -0.032 0.000 1.261 229 F CA -0.025 57.950 58.000 -0.042 0.000 1.233 229 F CB 1.016 39.976 39.000 -0.066 0.000 1.008 229 F HN 0.244 nan 8.300 nan 0.000 0.507 230 E N 0.348 120.602 120.200 0.090 0.000 2.097 230 E HA -0.199 4.152 4.350 0.003 0.000 0.196 230 E C 2.182 178.793 176.600 0.019 0.000 1.000 230 E CA 1.831 58.271 56.400 0.066 0.000 0.804 230 E CB -0.236 29.469 29.700 0.009 0.000 0.740 230 E HN 0.416 nan 8.360 nan 0.000 0.454 231 S N 0.861 116.555 115.700 -0.010 0.000 2.603 231 S HA -0.031 4.441 4.470 0.003 0.000 0.220 231 S C 1.535 176.084 174.600 -0.084 0.000 0.967 231 S CA 0.316 58.486 58.200 -0.051 0.000 0.920 231 S CB -0.165 62.993 63.200 -0.069 0.000 0.773 231 S HN 0.162 nan 8.310 nan 0.000 0.529 232 N N 2.364 121.037 118.700 -0.046 0.000 2.069 232 N HA -0.144 4.597 4.740 0.003 0.000 0.191 232 N C 1.641 177.049 175.510 -0.169 0.000 1.031 232 N CA 1.758 54.764 53.050 -0.073 0.000 0.852 232 N CB -0.392 38.072 38.487 -0.039 0.000 1.018 232 N HN 0.619 nan 8.380 nan 0.000 0.423 233 I N 0.805 121.211 120.570 -0.274 0.000 2.493 233 I HA -0.170 4.001 4.170 0.003 0.000 0.254 233 I C 2.206 177.789 176.117 -0.890 0.000 1.160 233 I CA 0.661 61.641 61.300 -0.534 0.000 1.445 233 I CB -0.017 37.627 38.000 -0.595 0.000 1.086 233 I HN 0.153 nan 8.210 nan 0.000 0.433 234 R N 0.201 120.334 120.500 -0.612 0.000 2.075 234 R HA -0.097 4.244 4.340 0.003 0.000 0.232 234 R C 2.307 178.585 176.300 -0.037 0.000 1.126 234 R CA 1.114 57.010 56.100 -0.341 0.000 0.963 234 R CB -0.314 29.952 30.300 -0.057 0.000 0.858 234 R HN 0.329 nan 8.270 nan 0.000 0.435 235 R N 0.260 120.737 120.500 -0.038 0.000 2.189 235 R HA -0.109 4.233 4.340 0.003 0.000 0.218 235 R C 2.210 178.655 176.300 0.241 0.000 1.074 235 R CA 0.941 57.124 56.100 0.139 0.000 0.991 235 R CB -0.009 30.308 30.300 0.028 0.000 0.883 235 R HN 0.109 nan 8.270 nan 0.000 0.457 236 Q N -0.071 119.765 119.800 0.060 0.000 2.079 236 Q HA -0.147 4.194 4.340 0.003 0.000 0.200 236 Q C 1.415 177.564 176.000 0.248 0.000 0.974 236 Q CA 1.475 57.333 55.803 0.092 0.000 0.840 236 Q CB -0.047 28.672 28.738 -0.032 0.000 0.898 236 Q HN 0.273 nan 8.270 nan 0.000 0.430 237 W N 0.385 121.789 121.300 0.173 0.000 2.355 237 W HA -0.076 4.586 4.660 0.003 0.000 0.309 237 W C 1.949 178.546 176.519 0.130 0.000 1.206 237 W CA 0.652 58.114 57.345 0.195 0.000 1.284 237 W CB -1.097 28.420 29.460 0.095 0.000 1.145 237 W HN 0.228 nan 8.180 nan 0.000 0.502 238 L N 0.323 121.769 121.223 0.371 0.000 2.012 238 L HA -0.240 4.101 4.340 0.003 0.000 0.210 238 L C 2.558 179.533 176.870 0.174 0.000 1.073 238 L CA 1.821 56.835 54.840 0.290 0.000 0.748 238 L CB -0.998 41.316 42.059 0.425 0.000 0.891 238 L HN -0.063 nan 8.230 nan 0.000 0.431 239 K N 0.127 120.612 120.400 0.142 0.000 2.063 239 K HA -0.214 4.108 4.320 0.003 0.000 0.208 239 K C 1.551 178.153 176.600 0.003 0.000 1.048 239 K CA 1.863 58.091 56.287 -0.099 0.000 0.928 239 K CB -0.020 32.460 32.500 -0.034 0.000 0.713 239 K HN 0.278 nan 8.250 nan 0.000 0.442 240 D N 0.580 121.055 120.400 0.124 0.000 2.312 240 D HA -0.089 4.553 4.640 0.003 0.000 0.211 240 D C 1.531 177.909 176.300 0.130 0.000 0.964 240 D CA 0.723 54.804 54.000 0.135 0.000 0.877 240 D CB 0.144 41.069 40.800 0.209 0.000 0.924 240 D HN 0.295 nan 8.370 nan 0.000 0.515 241 L N -0.445 120.864 121.223 0.144 0.000 2.591 241 L HA 0.161 4.503 4.340 0.003 0.000 0.228 241 L C 1.365 178.279 176.870 0.073 0.000 1.133 241 L CA 0.276 55.193 54.840 0.129 0.000 0.880 241 L CB 0.068 42.217 42.059 0.149 0.000 1.033 241 L HN 0.091 nan 8.230 nan 0.000 0.450 242 G N -0.030 108.789 108.800 0.031 0.000 2.132 242 G HA2 -0.232 3.729 3.960 0.003 0.000 0.234 242 G HA3 -0.232 3.729 3.960 0.003 0.000 0.234 242 G C 0.175 175.057 174.900 -0.030 0.000 0.989 242 G CA -0.035 45.063 45.100 -0.003 0.000 0.676 242 G HN 0.078 nan 8.290 nan 0.000 0.522 243 V N 1.469 121.351 119.914 -0.053 0.000 2.555 243 V HA 0.320 4.441 4.120 0.003 0.000 0.286 243 V C 0.426 176.384 176.094 -0.228 0.000 1.044 243 V CA -0.506 61.768 62.300 -0.043 0.000 1.026 243 V CB 1.241 33.124 31.823 0.100 0.000 0.981 243 V HN 0.278 nan 8.190 nan 0.000 0.480 244 D N 3.899 124.261 120.400 -0.063 0.000 2.302 244 D HA 0.384 5.026 4.640 0.003 0.000 0.248 244 D C -0.496 175.915 176.300 0.184 0.000 1.094 244 D CA 0.249 54.222 54.000 -0.045 0.000 0.897 244 D CB 1.122 41.941 40.800 0.031 0.000 1.200 244 D HN 0.405 nan 8.370 nan 0.000 0.429 245 F N 1.035 121.055 119.950 0.116 0.000 2.427 245 F HA 0.326 4.854 4.527 0.003 0.000 0.348 245 F C 0.015 175.894 175.800 0.132 0.000 1.125 245 F CA -1.068 57.032 58.000 0.167 0.000 0.989 245 F CB 1.680 40.902 39.000 0.370 0.000 1.165 245 F HN -0.145 nan 8.300 nan 0.000 0.442 246 V N 4.391 124.376 119.914 0.118 0.000 2.459 246 V HA 0.386 4.507 4.120 0.003 0.000 0.295 246 V C -0.670 175.326 176.094 -0.163 0.000 1.029 246 V CA -0.788 61.500 62.300 -0.020 0.000 0.874 246 V CB 1.788 33.470 31.823 -0.235 0.000 0.985 246 V HN 0.445 nan 8.190 nan 0.000 0.438 247 F N 4.688 124.641 119.950 0.005 0.000 2.444 247 F HA 0.632 5.160 4.527 0.002 0.000 0.342 247 F C 0.127 175.928 175.800 0.002 0.000 1.121 247 F CA -0.674 57.374 58.000 0.080 0.000 0.997 247 F CB 1.616 40.704 39.000 0.148 0.000 1.130 247 F HN 0.234 nan 8.300 nan 0.000 0.454 248 I N 3.686 124.282 120.570 0.043 0.000 2.390 248 I HA 0.348 4.520 4.170 0.003 0.000 0.283 248 I C -1.153 175.047 176.117 0.138 0.000 1.016 248 I CA -0.274 60.961 61.300 -0.108 0.000 1.151 248 I CB 1.210 38.733 38.000 -0.795 0.000 1.293 248 I HN 0.460 nan 8.210 nan 0.000 0.458 249 D N 7.936 128.507 120.400 0.285 0.000 2.878 249 D HA 0.224 4.865 4.640 0.003 0.000 0.211 249 D C -2.405 174.140 176.300 0.409 0.000 1.271 249 D CA -1.480 52.727 54.000 0.346 0.000 0.845 249 D CB 3.241 44.262 40.800 0.369 0.000 1.679 249 D HN 0.009 nan 8.370 nan 0.000 0.536 250 P HA -0.107 nan 4.420 nan 0.000 0.216 250 P C -0.032 177.542 177.300 0.457 0.000 1.150 250 P CA 1.155 64.418 63.100 0.271 0.000 0.843 250 P CB 0.016 31.831 31.700 0.193 0.000 0.787 251 H N -0.810 118.434 119.070 0.291 0.000 2.459 251 H HA 0.329 4.887 4.556 0.003 0.000 0.332 251 H C -0.274 175.026 175.328 -0.047 0.000 1.094 251 H CA -1.092 55.018 56.048 0.103 0.000 1.224 251 H CB 0.676 30.353 29.762 -0.142 0.000 1.449 251 H HN -0.142 nan 8.280 nan 0.000 0.484 252 M N 6.279 125.344 119.600 -0.891 0.000 2.685 252 M HA -0.022 4.459 4.480 0.003 0.000 0.316 252 M C -0.381 175.085 176.300 -1.390 0.000 1.523 252 M CA -0.371 53.963 55.300 -1.610 0.000 1.472 252 M CB -0.710 30.592 32.600 -2.162 0.000 1.525 252 M HN 0.668 nan 8.290 nan 0.000 0.471 253 N N 2.222 120.341 118.700 -0.968 0.000 2.260 253 N HA -0.061 4.680 4.740 0.003 0.000 0.230 253 N C 0.595 175.650 175.510 -0.759 0.000 1.323 253 N CA 0.206 52.767 53.050 -0.815 0.000 0.897 253 N CB 0.268 38.567 38.487 -0.314 0.000 1.146 253 N HN 0.461 nan 8.380 nan 0.000 0.460 254 H N -1.102 117.787 119.070 -0.301 0.000 2.421 254 H HA -0.066 4.491 4.556 0.003 0.000 0.298 254 H C 1.230 176.371 175.328 -0.312 0.000 1.087 254 H CA 1.911 57.803 56.048 -0.259 0.000 1.330 254 H CB -0.517 29.160 29.762 -0.143 0.000 1.388 254 H HN 0.639 nan 8.280 nan 0.000 0.526 255 T N 0.750 115.145 114.554 -0.266 0.000 2.812 255 T HA -0.003 4.349 4.350 0.003 0.000 0.264 255 T C 2.373 176.634 174.700 -0.732 0.000 1.042 255 T CA 1.002 62.886 62.100 -0.361 0.000 1.140 255 T CB -0.266 68.436 68.868 -0.276 0.000 0.870 255 T HN 0.436 nan 8.240 nan 0.000 0.445 256 A N 2.053 124.187 122.820 -1.144 0.000 1.902 256 A HA -0.107 4.214 4.320 0.003 0.000 0.217 256 A C 2.345 179.468 177.584 -0.768 0.000 1.181 256 A CA 1.228 52.370 52.037 -1.491 0.000 0.623 256 A CB -0.474 17.740 19.000 -1.310 0.000 0.818 256 A HN 0.409 nan 8.150 nan 0.000 0.443 257 R N -1.305 118.836 120.500 -0.597 0.000 2.152 257 R HA -0.074 4.268 4.340 0.003 0.000 0.232 257 R C 1.945 178.084 176.300 -0.268 0.000 1.117 257 R CA 1.306 57.167 56.100 -0.399 0.000 0.981 257 R CB -0.371 29.736 30.300 -0.321 0.000 0.870 257 R HN 0.504 nan 8.270 nan 0.000 0.451 258 L N -0.079 120.985 121.223 -0.266 0.000 2.145 258 L HA -0.022 4.319 4.340 0.003 0.000 0.201 258 L C 1.555 178.361 176.870 -0.107 0.000 1.075 258 L CA 1.254 55.996 54.840 -0.163 0.000 0.773 258 L CB 0.471 42.447 42.059 -0.140 0.000 0.936 258 L HN 0.027 nan 8.230 nan 0.000 0.451 259 V N -3.382 116.469 119.914 -0.106 0.000 3.252 259 V HA 0.615 4.736 4.120 0.003 0.000 0.320 259 V C 0.720 176.942 176.094 0.213 0.000 1.459 259 V CA -0.244 62.112 62.300 0.094 0.000 1.095 259 V CB -0.765 31.248 31.823 0.318 0.000 0.997 259 V HN 0.239 nan 8.190 nan 0.000 0.469 260 A N 0.612 123.418 122.820 -0.023 0.000 2.511 260 A HA 0.367 4.689 4.320 0.003 0.000 0.242 260 A C 0.904 178.609 177.584 0.203 0.000 1.069 260 A CA 0.627 52.760 52.037 0.160 0.000 0.763 260 A CB 0.101 19.013 19.000 -0.146 0.000 1.001 260 A HN 0.441 nan 8.150 nan 0.000 0.498 261 D N -0.154 120.419 120.400 0.290 0.000 2.355 261 D HA 0.153 4.794 4.640 0.003 0.000 0.206 261 D C 0.153 176.558 176.300 0.176 0.000 1.010 261 D CA 1.029 55.131 54.000 0.170 0.000 0.875 261 D CB 0.440 41.319 40.800 0.132 0.000 0.966 261 D HN 0.491 nan 8.370 nan 0.000 0.512 262 K N -0.337 120.206 120.400 0.237 0.000 2.572 262 K HA 0.273 4.595 4.320 0.003 0.000 0.263 262 K C -2.393 174.406 176.600 0.331 0.000 0.932 262 K CA -0.688 55.742 56.287 0.239 0.000 0.838 262 K CB 1.421 34.020 32.500 0.164 0.000 1.366 262 K HN -0.121 nan 8.250 nan 0.000 0.425 263 W N 6.413 127.814 121.300 0.167 0.000 2.683 263 W HA 0.637 5.299 4.660 0.002 0.000 0.329 263 W C -1.853 174.891 176.519 0.376 0.000 1.037 263 W CA -1.011 56.439 57.345 0.176 0.000 1.232 263 W CB 0.894 30.391 29.460 0.061 0.000 1.390 263 W HN 0.321 nan 8.180 nan 0.000 0.465 264 F N 4.230 123.919 119.950 -0.434 0.000 2.443 264 F HA 0.434 4.963 4.527 0.003 0.000 0.335 264 F C 0.427 175.733 175.800 -0.823 0.000 1.104 264 F CA -1.655 56.004 58.000 -0.569 0.000 1.013 264 F CB 1.967 40.788 39.000 -0.299 0.000 1.136 264 F HN 0.274 nan 8.300 nan 0.000 0.470 265 S N 5.797 121.107 115.700 -0.649 0.000 2.269 265 S HA 0.408 4.880 4.470 0.003 0.000 0.194 265 S C -2.739 171.745 174.600 -0.192 0.000 1.547 265 S CA -1.489 56.443 58.200 -0.447 0.000 1.186 265 S CB 0.023 62.834 63.200 -0.649 0.000 1.069 265 S HN 0.271 nan 8.310 nan 0.000 0.473 266 P HA 0.225 nan 4.420 nan 0.000 0.274 266 P C -0.523 176.774 177.300 -0.004 0.000 1.231 266 P CA -0.473 62.613 63.100 -0.023 0.000 0.790 266 P CB 0.771 32.519 31.700 0.079 0.000 0.951 267 K N 1.716 122.098 120.400 -0.029 0.000 2.336 267 K HA 0.152 4.473 4.320 0.003 0.000 0.262 267 K C 0.832 177.415 176.600 -0.028 0.000 0.992 267 K CA -0.419 55.850 56.287 -0.030 0.000 0.927 267 K CB -0.037 32.431 32.500 -0.052 0.000 0.956 267 K HN 0.496 nan 8.250 nan 0.000 0.495 268 I N -1.423 119.122 120.570 -0.042 0.000 2.815 268 I HA 0.060 4.232 4.170 0.003 0.000 0.291 268 I C 0.976 176.971 176.117 -0.204 0.000 1.209 268 I CA 0.367 61.613 61.300 -0.090 0.000 1.431 268 I CB -0.132 37.824 38.000 -0.074 0.000 1.351 268 I HN 0.829 nan 8.210 nan 0.000 0.585 269 G N 3.438 111.938 108.800 -0.499 0.000 2.179 269 G HA2 -0.295 3.666 3.960 0.003 0.000 0.257 269 G HA3 -0.295 3.666 3.960 0.003 0.000 0.257 269 G C 0.525 175.170 174.900 -0.424 0.000 1.010 269 G CA 0.618 45.120 45.100 -0.998 0.000 0.736 269 G HN 1.333 nan 8.290 nan 0.000 0.513 270 T N -3.872 110.617 114.554 -0.109 0.000 3.091 270 T HA 0.274 4.625 4.350 0.003 0.000 0.277 270 T C 1.271 176.238 174.700 0.445 0.000 0.996 270 T CA 0.789 63.022 62.100 0.222 0.000 0.897 270 T CB 0.365 69.280 68.868 0.079 0.000 1.109 270 T HN 0.174 nan 8.240 nan 0.000 0.534 271 D N 2.632 123.399 120.400 0.611 0.000 2.133 271 D HA -0.198 4.444 4.640 0.003 0.000 0.195 271 D C 1.953 178.774 176.300 0.867 0.000 0.997 271 D CA 1.802 56.289 54.000 0.813 0.000 0.840 271 D CB -0.211 41.113 40.800 0.874 0.000 0.947 271 D HN 0.708 nan 8.370 nan 0.000 0.452 272 H N 0.610 120.069 119.070 0.648 0.000 2.543 272 H HA 0.154 4.712 4.556 0.002 0.000 0.286 272 H C 1.780 177.562 175.328 0.755 0.000 1.037 272 H CA 0.953 57.354 56.048 0.589 0.000 1.250 272 H CB -0.630 29.498 29.762 0.609 0.000 1.373 272 H HN 0.073 nan 8.280 nan 0.000 0.580 273 A N 1.756 124.852 122.820 0.460 0.000 1.929 273 A HA 0.053 4.374 4.320 0.003 0.000 0.216 273 A C 2.679 180.451 177.584 0.313 0.000 1.176 273 A CA 0.820 52.940 52.037 0.138 0.000 0.628 273 A CB -0.623 18.118 19.000 -0.431 0.000 0.816 273 A HN 0.362 nan 8.150 nan 0.000 0.444 274 L N 0.350 121.809 121.223 0.393 0.000 2.109 274 L HA -0.133 4.209 4.340 0.003 0.000 0.207 274 L C 2.978 180.138 176.870 0.482 0.000 1.086 274 L CA 1.516 56.615 54.840 0.432 0.000 0.760 274 L CB -0.582 41.813 42.059 0.561 0.000 0.910 274 L HN 0.589 nan 8.230 nan 0.000 0.437 275 S N -0.304 115.687 115.700 0.486 0.000 2.383 275 S HA -0.133 4.338 4.470 0.003 0.000 0.227 275 S C 1.908 176.570 174.600 0.103 0.000 1.026 275 S CA 0.811 59.136 58.200 0.208 0.000 0.981 275 S CB -0.829 62.339 63.200 -0.052 0.000 0.818 275 S HN 0.280 nan 8.310 nan 0.000 0.472 276 F N 2.343 122.470 119.950 0.295 0.000 2.186 276 F HA 0.081 4.610 4.527 0.003 0.000 0.299 276 F C 2.875 178.721 175.800 0.077 0.000 1.090 276 F CA 0.776 58.885 58.000 0.181 0.000 1.307 276 F CB -0.441 38.657 39.000 0.163 0.000 1.019 276 F HN 0.318 nan 8.300 nan 0.000 0.489 277 A N 0.208 123.219 122.820 0.320 0.000 1.930 277 A HA -0.107 4.215 4.320 0.003 0.000 0.217 277 A C 2.146 179.772 177.584 0.070 0.000 1.175 277 A CA 1.275 53.423 52.037 0.186 0.000 0.627 277 A CB -0.898 18.217 19.000 0.191 0.000 0.815 277 A HN 0.388 nan 8.150 nan 0.000 0.443 278 I N -0.317 120.219 120.570 -0.057 0.000 2.252 278 I HA -0.248 3.923 4.170 0.003 0.000 0.245 278 I C 2.973 178.635 176.117 -0.757 0.000 1.102 278 I CA 1.005 62.042 61.300 -0.438 0.000 1.385 278 I CB -0.333 37.333 38.000 -0.556 0.000 1.064 278 I HN 0.353 nan 8.210 nan 0.000 0.414 279 A N 0.210 122.773 122.820 -0.429 0.000 1.902 279 A HA -0.290 4.031 4.320 0.003 0.000 0.217 279 A C 2.291 179.851 177.584 -0.040 0.000 1.181 279 A CA 1.542 53.475 52.037 -0.173 0.000 0.623 279 A CB -1.077 18.028 19.000 0.175 0.000 0.818 279 A HN 0.518 nan 8.150 nan 0.000 0.443 280 Y N 1.350 121.569 120.300 -0.136 0.000 2.097 280 Y HA -0.250 4.302 4.550 0.003 0.000 0.282 280 Y C 2.681 178.550 175.900 -0.051 0.000 1.152 280 Y CA 2.553 60.582 58.100 -0.119 0.000 1.136 280 Y CB -0.777 37.606 38.460 -0.127 0.000 0.975 280 Y HN 0.320 nan 8.280 nan 0.000 0.498 281 T N -0.055 114.539 114.554 0.067 0.000 2.720 281 T HA -0.240 4.112 4.350 0.003 0.000 0.268 281 T C 1.440 176.231 174.700 0.152 0.000 1.037 281 T CA 1.769 63.907 62.100 0.063 0.000 1.144 281 T CB -0.561 68.347 68.868 0.067 0.000 0.864 281 T HN 0.488 nan 8.240 nan 0.000 0.444 282 W N 1.264 122.576 121.300 0.020 0.000 2.388 282 W HA 0.157 4.819 4.660 0.003 0.000 0.294 282 W C 2.084 178.648 176.519 0.074 0.000 1.212 282 W CA -0.028 57.350 57.345 0.055 0.000 1.271 282 W CB -1.379 28.092 29.460 0.018 0.000 1.126 282 W HN 0.287 nan 8.180 nan 0.000 0.535 283 L N 0.165 121.482 121.223 0.156 0.000 2.056 283 L HA -0.180 4.161 4.340 0.003 0.000 0.207 283 L C 2.569 179.449 176.870 0.017 0.000 1.078 283 L CA 1.105 55.988 54.840 0.071 0.000 0.749 283 L CB -0.813 41.182 42.059 -0.106 0.000 0.901 283 L HN -0.226 nan 8.230 nan 0.000 0.433 284 K N 0.524 120.835 120.400 -0.149 0.000 2.147 284 K HA -0.124 4.197 4.320 0.003 0.000 0.205 284 K C 1.393 177.983 176.600 -0.016 0.000 1.049 284 K CA 1.260 57.445 56.287 -0.170 0.000 0.936 284 K CB -0.076 32.228 32.500 -0.328 0.000 0.722 284 K HN 0.494 nan 8.250 nan 0.000 0.446 285 E N 0.244 120.487 120.200 0.071 0.000 2.501 285 E HA 0.029 4.381 4.350 0.003 0.000 0.200 285 E C -0.864 175.810 176.600 0.124 0.000 1.016 285 E CA -0.126 56.334 56.400 0.100 0.000 0.921 285 E CB 0.232 30.010 29.700 0.130 0.000 1.034 285 E HN 0.182 nan 8.360 nan 0.000 0.468 286 D N 1.227 121.734 120.400 0.179 0.000 2.792 286 D HA -0.163 4.479 4.640 0.003 0.000 0.231 286 D C -0.340 176.020 176.300 0.101 0.000 1.160 286 D CA 1.225 55.326 54.000 0.168 0.000 0.697 286 D CB -1.336 39.491 40.800 0.044 0.000 1.070 286 D HN 0.221 nan 8.370 nan 0.000 0.426 287 S N -0.073 115.752 115.700 0.209 0.000 3.334 287 S HA 0.484 4.955 4.470 0.003 0.000 0.188 287 S C -0.230 174.326 174.600 -0.073 0.000 1.404 287 S CA -0.847 57.379 58.200 0.043 0.000 1.040 287 S CB -0.316 62.923 63.200 0.065 0.000 1.352 287 S HN 0.470 nan 8.310 nan 0.000 0.501 288 Y N -2.366 117.799 120.300 -0.224 0.000 2.689 288 Y HA 0.604 5.156 4.550 0.003 0.000 0.333 288 Y C -1.152 174.630 175.900 -0.195 0.000 1.208 288 Y CA -1.560 56.350 58.100 -0.317 0.000 1.055 288 Y CB 0.260 38.588 38.460 -0.220 0.000 1.304 288 Y HN 0.115 nan 8.280 nan 0.000 0.455 289 D N 2.001 122.294 120.400 -0.179 0.000 2.455 289 D HA 0.141 4.783 4.640 0.003 0.000 0.234 289 D C 0.429 176.604 176.300 -0.208 0.000 1.224 289 D CA 0.270 54.150 54.000 -0.199 0.000 0.999 289 D CB 0.584 41.292 40.800 -0.154 0.000 1.072 289 D HN 0.706 nan 8.370 nan 0.000 0.514 290 K N 1.754 121.892 120.400 -0.436 0.000 2.097 290 K HA -0.178 4.144 4.320 0.003 0.000 0.206 290 K C 1.437 177.954 176.600 -0.138 0.000 1.049 290 K CA 1.080 57.150 56.287 -0.362 0.000 0.933 290 K CB 0.337 32.599 32.500 -0.397 0.000 0.717 290 K HN 0.246 nan 8.250 nan 0.000 0.442 291 E N 0.300 120.438 120.200 -0.103 0.000 2.051 291 E HA -0.205 4.147 4.350 0.003 0.000 0.192 291 E C 1.773 178.356 176.600 -0.028 0.000 0.991 291 E CA 1.230 57.594 56.400 -0.059 0.000 0.799 291 E CB -0.478 29.190 29.700 -0.053 0.000 0.748 291 E HN 0.345 nan 8.360 nan 0.000 0.449 292 Y N 0.917 121.137 120.300 -0.134 0.000 2.097 292 Y HA -0.284 4.267 4.550 0.002 0.000 0.282 292 Y C 2.145 177.969 175.900 -0.127 0.000 1.152 292 Y CA 1.549 59.568 58.100 -0.134 0.000 1.136 292 Y CB -0.247 38.144 38.460 -0.115 0.000 0.975 292 Y HN -0.116 nan 8.280 nan 0.000 0.498 293 V N 0.479 120.477 119.914 0.141 0.000 2.287 293 V HA -0.373 3.749 4.120 0.003 0.000 0.248 293 V C 2.649 178.675 176.094 -0.113 0.000 1.053 293 V CA 1.908 64.178 62.300 -0.048 0.000 1.027 293 V CB -1.620 30.031 31.823 -0.287 0.000 0.646 293 V HN 0.597 nan 8.190 nan 0.000 0.447 294 A N -0.420 122.351 122.820 -0.081 0.000 2.024 294 A HA -0.059 4.262 4.320 0.003 0.000 0.220 294 A C 2.277 179.831 177.584 -0.049 0.000 1.164 294 A CA 2.161 54.173 52.037 -0.041 0.000 0.643 294 A CB -0.487 18.496 19.000 -0.029 0.000 0.806 294 A HN 0.603 nan 8.150 nan 0.000 0.451 295 A N -0.980 121.772 122.820 -0.113 0.000 2.014 295 A HA 0.088 4.410 4.320 0.003 0.000 0.210 295 A C 1.409 178.875 177.584 -0.196 0.000 1.188 295 A CA 0.822 52.767 52.037 -0.154 0.000 0.731 295 A CB 0.005 18.876 19.000 -0.215 0.000 0.858 295 A HN 0.453 nan 8.150 nan 0.000 0.464 296 N N -0.140 118.397 118.700 -0.271 0.000 2.204 296 N HA 0.381 5.122 4.740 0.003 0.000 0.219 296 N C -0.142 175.445 175.510 0.127 0.000 1.151 296 N CA 0.705 53.623 53.050 -0.220 0.000 0.867 296 N CB 0.928 38.960 38.487 -0.758 0.000 1.043 296 N HN 0.422 nan 8.380 nan 0.000 0.516 297 A N 0.053 122.959 122.820 0.143 0.000 2.413 297 A HA 0.617 4.939 4.320 0.003 0.000 0.307 297 A C -1.336 176.446 177.584 0.330 0.000 1.087 297 A CA -0.473 51.747 52.037 0.306 0.000 0.750 297 A CB 1.516 20.655 19.000 0.231 0.000 1.296 297 A HN 0.324 nan 8.150 nan 0.000 0.423 298 H N -0.669 118.594 119.070 0.323 0.000 2.589 298 H HA 0.517 5.075 4.556 0.002 0.000 0.351 298 H C 0.713 176.229 175.328 0.313 0.000 1.074 298 H CA 0.545 56.748 56.048 0.258 0.000 1.203 298 H CB 1.532 31.418 29.762 0.207 0.000 1.558 298 H HN 1.759 nan 8.280 nan 0.000 0.522 299 G N 3.508 112.096 108.800 -0.354 0.000 2.148 299 G HA2 -0.378 3.584 3.960 0.003 0.000 0.254 299 G HA3 -0.378 3.584 3.960 0.003 0.000 0.254 299 G C 0.795 175.730 174.900 0.059 0.000 0.981 299 G CA 0.566 45.555 45.100 -0.184 0.000 0.670 299 G HN 0.606 nan 8.290 nan 0.000 0.528 300 F N 1.301 121.185 119.950 -0.109 0.000 2.171 300 F HA 0.063 4.591 4.527 0.003 0.000 0.300 300 F C 2.379 178.178 175.800 -0.001 0.000 1.090 300 F CA 2.376 60.241 58.000 -0.225 0.000 1.293 300 F CB 0.026 38.841 39.000 -0.308 0.000 1.013 300 F HN 0.288 nan 8.300 nan 0.000 0.486 301 E N 0.596 120.838 120.200 0.070 0.000 2.038 301 E HA -0.234 4.118 4.350 0.003 0.000 0.195 301 E C 1.977 178.549 176.600 -0.046 0.000 1.000 301 E CA 2.011 58.421 56.400 0.016 0.000 0.803 301 E CB -0.536 29.201 29.700 0.061 0.000 0.750 301 E HN 0.452 nan 8.360 nan 0.000 0.448 302 E N -0.318 119.884 120.200 0.003 0.000 2.077 302 E HA -0.176 4.175 4.350 0.003 0.000 0.193 302 E C 1.708 178.339 176.600 0.051 0.000 0.989 302 E CA 1.123 57.538 56.400 0.026 0.000 0.800 302 E CB -0.414 29.317 29.700 0.052 0.000 0.746 302 E HN 0.367 nan 8.360 nan 0.000 0.452 303 W N 1.416 122.634 121.300 -0.138 0.000 2.358 303 W HA -0.166 4.496 4.660 0.002 0.000 0.303 303 W C 2.357 178.771 176.519 -0.174 0.000 1.208 303 W CA 2.151 59.437 57.345 -0.097 0.000 1.274 303 W CB -0.468 28.927 29.460 -0.110 0.000 1.138 303 W HN 0.073 nan 8.180 nan 0.000 0.515 304 A N 0.125 122.720 122.820 -0.375 0.000 1.908 304 A HA -0.250 4.071 4.320 0.003 0.000 0.218 304 A C 1.770 179.143 177.584 -0.352 0.000 1.181 304 A CA 2.177 53.902 52.037 -0.519 0.000 0.627 304 A CB -1.038 17.667 19.000 -0.493 0.000 0.818 304 A HN 0.326 nan 8.150 nan 0.000 0.445 305 D N -1.777 118.493 120.400 -0.217 0.000 2.144 305 D HA -0.157 4.485 4.640 0.003 0.000 0.199 305 D C 1.659 177.835 176.300 -0.207 0.000 0.984 305 D CA 1.569 55.470 54.000 -0.164 0.000 0.834 305 D CB -0.386 40.361 40.800 -0.087 0.000 0.955 305 D HN 0.646 nan 8.370 nan 0.000 0.465 306 Y N 1.744 121.852 120.300 -0.319 0.000 2.145 306 Y HA -0.216 4.335 4.550 0.002 0.000 0.286 306 Y C 2.213 177.819 175.900 -0.490 0.000 1.145 306 Y CA 1.138 59.018 58.100 -0.366 0.000 1.148 306 Y CB -0.378 37.869 38.460 -0.354 0.000 0.981 306 Y HN -0.225 nan 8.280 nan 0.000 0.507 307 V N 0.831 120.353 119.914 -0.654 0.000 2.407 307 V HA -0.315 3.807 4.120 0.003 0.000 0.248 307 V C 2.284 178.127 176.094 -0.418 0.000 1.055 307 V CA 1.992 63.903 62.300 -0.649 0.000 1.049 307 V CB -0.761 30.687 31.823 -0.625 0.000 0.662 307 V HN 0.447 nan 8.190 nan 0.000 0.455 308 L N 0.376 121.409 121.223 -0.317 0.000 2.610 308 L HA 0.202 4.543 4.340 0.003 0.000 0.232 308 L C 1.772 178.516 176.870 -0.210 0.000 1.149 308 L CA 0.878 55.630 54.840 -0.147 0.000 0.872 308 L CB -0.701 41.257 42.059 -0.169 0.000 0.992 308 L HN 0.567 nan 8.230 nan 0.000 0.447 309 G N 0.154 108.709 108.800 -0.409 0.000 2.143 309 G HA2 -0.306 3.656 3.960 0.003 0.000 0.249 309 G HA3 -0.306 3.656 3.960 0.003 0.000 0.249 309 G C 0.928 175.659 174.900 -0.281 0.000 0.981 309 G CA 0.436 45.283 45.100 -0.422 0.000 0.665 309 G HN 0.400 nan 8.290 nan 0.000 0.528 310 K N -0.244 120.020 120.400 -0.227 0.000 2.288 310 K HA 0.030 4.352 4.320 0.003 0.000 0.201 310 K C 2.651 179.182 176.600 -0.115 0.000 1.048 310 K CA 1.629 57.830 56.287 -0.144 0.000 0.956 310 K CB -0.040 32.394 32.500 -0.110 0.000 0.746 310 K HN 0.603 nan 8.250 nan 0.000 0.461 311 T N -1.014 113.464 114.554 -0.127 0.000 3.042 311 T HA -0.044 4.308 4.350 0.003 0.000 0.245 311 T C 1.292 175.956 174.700 -0.060 0.000 1.029 311 T CA 0.717 62.786 62.100 -0.051 0.000 1.120 311 T CB 0.062 68.958 68.868 0.046 0.000 0.917 311 T HN 0.129 nan 8.240 nan 0.000 0.467 312 D N 0.382 120.700 120.400 -0.138 0.000 2.431 312 D HA 0.274 4.915 4.640 0.003 0.000 0.213 312 D C 1.563 177.766 176.300 -0.162 0.000 1.130 312 D CA 0.315 54.241 54.000 -0.123 0.000 0.834 312 D CB -0.451 40.280 40.800 -0.115 0.000 0.985 312 D HN 0.591 nan 8.370 nan 0.000 0.504 313 G N -0.011 108.678 108.800 -0.186 0.000 2.166 313 G HA2 -0.251 3.711 3.960 0.003 0.000 0.260 313 G HA3 -0.251 3.711 3.960 0.003 0.000 0.260 313 G C 0.156 174.921 174.900 -0.226 0.000 0.986 313 G CA 0.658 45.656 45.100 -0.171 0.000 0.683 313 G HN 0.440 nan 8.290 nan 0.000 0.527 314 T N 2.100 116.445 114.554 -0.347 0.000 3.060 314 T HA 0.504 4.856 4.350 0.003 0.000 0.367 314 T C -2.634 171.656 174.700 -0.683 0.000 1.229 314 T CA -0.972 60.848 62.100 -0.466 0.000 1.104 314 T CB 2.392 70.968 68.868 -0.488 0.000 1.083 314 T HN 0.046 nan 8.240 nan 0.000 0.524 315 P HA 0.126 nan 4.420 nan 0.000 0.267 315 P C 0.007 176.717 177.300 -0.984 0.000 1.205 315 P CA -0.499 62.240 63.100 -0.601 0.000 0.765 315 P CB 0.496 31.980 31.700 -0.359 0.000 0.828 316 K N 2.457 122.184 120.400 -1.122 0.000 2.737 316 K HA 0.109 4.431 4.320 0.003 0.000 0.251 316 K C 0.662 176.700 176.600 -0.936 0.000 1.280 316 K CA 0.138 55.670 56.287 -1.258 0.000 1.219 316 K CB -1.255 30.654 32.500 -0.986 0.000 1.587 316 K HN 0.485 nan 8.250 nan 0.000 0.279 317 T N -3.294 110.726 114.554 -0.890 0.000 2.766 317 T HA 0.027 4.379 4.350 0.003 0.000 0.295 317 T C 1.626 176.257 174.700 -0.116 0.000 1.024 317 T CA -0.551 61.143 62.100 -0.677 0.000 1.018 317 T CB 0.842 69.463 68.868 -0.413 0.000 1.002 317 T HN 0.392 nan 8.240 nan 0.000 0.532 318 C N 0.850 120.125 119.300 -0.042 0.000 2.432 318 C HA 0.036 4.498 4.460 0.003 0.000 0.280 318 C C 2.768 177.752 174.990 -0.010 0.000 1.353 318 C CA 0.461 59.490 59.018 0.019 0.000 1.766 318 C CB -1.464 26.297 27.740 0.036 0.000 1.924 318 C HN 0.975 nan 8.230 nan 0.000 0.509 319 E N -0.289 119.902 120.200 -0.015 0.000 2.072 319 E HA -0.177 4.174 4.350 0.003 0.000 0.191 319 E C 1.642 178.229 176.600 -0.022 0.000 0.985 319 E CA 1.027 57.410 56.400 -0.028 0.000 0.801 319 E CB -0.343 29.345 29.700 -0.022 0.000 0.750 319 E HN 0.846 nan 8.360 nan 0.000 0.452 320 W N 1.362 122.542 121.300 -0.200 0.000 2.358 320 W HA -0.146 4.516 4.660 0.002 0.000 0.303 320 W C 2.187 178.581 176.519 -0.208 0.000 1.208 320 W CA 2.142 59.355 57.345 -0.221 0.000 1.274 320 W CB -0.406 28.871 29.460 -0.305 0.000 1.138 320 W HN 0.040 nan 8.180 nan 0.000 0.515 321 A N 0.181 122.857 122.820 -0.240 0.000 1.933 321 A HA -0.243 4.078 4.320 0.003 0.000 0.218 321 A C 2.020 179.385 177.584 -0.365 0.000 1.175 321 A CA 1.891 53.645 52.037 -0.471 0.000 0.628 321 A CB -1.062 17.885 19.000 -0.088 0.000 0.814 321 A HN 0.565 nan 8.150 nan 0.000 0.444 322 E N -0.296 119.763 120.200 -0.235 0.000 2.110 322 E HA -0.239 4.113 4.350 0.003 0.000 0.193 322 E C 1.995 178.458 176.600 -0.228 0.000 0.988 322 E CA 1.263 57.541 56.400 -0.204 0.000 0.804 322 E CB -0.155 29.455 29.700 -0.150 0.000 0.745 322 E HN 0.761 nan 8.360 nan 0.000 0.458 323 E N -0.138 119.907 120.200 -0.259 0.000 2.150 323 E HA -0.197 4.154 4.350 0.003 0.000 0.193 323 E C 1.801 178.227 176.600 -0.290 0.000 0.985 323 E CA 0.881 57.136 56.400 -0.241 0.000 0.814 323 E CB 0.209 29.779 29.700 -0.218 0.000 0.752 323 E HN 0.229 nan 8.360 nan 0.000 0.466 324 E N 0.056 119.996 120.200 -0.434 0.000 2.051 324 E HA -0.094 4.257 4.350 0.003 0.000 0.189 324 E C 2.229 178.696 176.600 -0.222 0.000 0.979 324 E CA 1.433 57.607 56.400 -0.377 0.000 0.803 324 E CB -0.080 29.236 29.700 -0.639 0.000 0.761 324 E HN 0.278 nan 8.360 nan 0.000 0.451 325 S N -1.347 114.220 115.700 -0.222 0.000 2.483 325 S HA 0.204 4.676 4.470 0.003 0.000 0.221 325 S C 1.663 176.180 174.600 -0.139 0.000 1.030 325 S CA 0.893 59.013 58.200 -0.133 0.000 0.925 325 S CB 0.692 63.838 63.200 -0.091 0.000 0.795 325 S HN 0.312 nan 8.310 nan 0.000 0.511 326 G N 0.492 109.192 108.800 -0.167 0.000 2.175 326 G HA2 -0.222 3.740 3.960 0.003 0.000 0.244 326 G HA3 -0.222 3.740 3.960 0.003 0.000 0.244 326 G C 0.025 174.806 174.900 -0.198 0.000 0.982 326 G CA 0.042 45.045 45.100 -0.161 0.000 0.641 326 G HN 0.720 nan 8.290 nan 0.000 0.527 327 V N 2.317 122.093 119.914 -0.230 0.000 2.461 327 V HA 0.406 4.527 4.120 0.003 0.000 0.275 327 V C -1.536 174.378 176.094 -0.301 0.000 1.047 327 V CA -1.467 60.633 62.300 -0.332 0.000 0.955 327 V CB 1.389 32.971 31.823 -0.401 0.000 0.988 327 V HN 0.096 nan 8.190 nan 0.000 0.471 328 P HA -0.002 nan 4.420 nan 0.000 0.260 328 P C 0.622 177.806 177.300 -0.193 0.000 1.172 328 P CA 0.396 63.365 63.100 -0.219 0.000 0.760 328 P CB 0.652 32.229 31.700 -0.205 0.000 0.773 329 A N 4.063 126.809 122.820 -0.123 0.000 1.908 329 A HA -0.274 4.048 4.320 0.003 0.000 0.218 329 A C 2.218 179.778 177.584 -0.040 0.000 1.181 329 A CA 2.134 54.127 52.037 -0.073 0.000 0.627 329 A CB -1.835 17.137 19.000 -0.047 0.000 0.818 329 A HN 0.753 nan 8.150 nan 0.000 0.445 330 C N -0.686 118.591 119.300 -0.038 0.000 2.413 330 C HA -0.096 4.365 4.460 0.003 0.000 0.277 330 C C 2.257 177.257 174.990 0.017 0.000 1.265 330 C CA 1.154 60.172 59.018 -0.000 0.000 1.752 330 C CB -1.593 26.146 27.740 -0.002 0.000 1.998 330 C HN 0.660 nan 8.230 nan 0.000 0.489 331 E N 1.074 121.248 120.200 -0.043 0.000 2.152 331 E HA -0.035 4.317 4.350 0.003 0.000 0.192 331 E C 2.135 178.799 176.600 0.106 0.000 0.983 331 E CA 1.191 57.591 56.400 -0.001 0.000 0.818 331 E CB -0.184 29.377 29.700 -0.232 0.000 0.758 331 E HN 0.732 nan 8.360 nan 0.000 0.467 332 I N 0.876 121.445 120.570 -0.001 0.000 2.179 332 I HA -0.265 3.906 4.170 0.003 0.000 0.242 332 I C 2.756 178.974 176.117 0.170 0.000 1.088 332 I CA 1.061 62.435 61.300 0.123 0.000 1.357 332 I CB -0.219 37.805 38.000 0.040 0.000 1.051 332 I HN 0.008 nan 8.210 nan 0.000 0.409 333 R N 1.121 121.692 120.500 0.119 0.000 2.096 333 R HA -0.165 4.176 4.340 0.003 0.000 0.235 333 R C 2.346 178.751 176.300 0.176 0.000 1.127 333 R CA 1.505 57.686 56.100 0.135 0.000 0.968 333 R CB -0.206 30.159 30.300 0.108 0.000 0.861 333 R HN 0.368 nan 8.270 nan 0.000 0.440 334 A N 0.971 123.897 122.820 0.176 0.000 1.902 334 A HA -0.157 4.165 4.320 0.003 0.000 0.217 334 A C 1.994 179.726 177.584 0.248 0.000 1.181 334 A CA 1.190 53.342 52.037 0.193 0.000 0.623 334 A CB -0.543 18.560 19.000 0.172 0.000 0.818 334 A HN 0.385 nan 8.150 nan 0.000 0.443 335 L N -0.195 121.208 121.223 0.299 0.000 2.027 335 L HA -0.005 4.336 4.340 0.003 0.000 0.206 335 L C 2.627 179.765 176.870 0.447 0.000 1.074 335 L CA 2.192 57.235 54.840 0.338 0.000 0.745 335 L CB -0.951 41.317 42.059 0.348 0.000 0.898 335 L HN 0.328 nan 8.230 nan 0.000 0.433 336 A N -0.164 122.881 122.820 0.376 0.000 1.883 336 A HA -0.255 4.067 4.320 0.003 0.000 0.217 336 A C 2.439 180.387 177.584 0.608 0.000 1.186 336 A CA 2.088 54.353 52.037 0.380 0.000 0.624 336 A CB -0.588 18.454 19.000 0.071 0.000 0.822 336 A HN 0.534 nan 8.150 nan 0.000 0.444 337 R N -1.411 119.333 120.500 0.408 0.000 2.075 337 R HA -0.143 4.199 4.340 0.003 0.000 0.232 337 R C 2.527 179.023 176.300 0.328 0.000 1.126 337 R CA 1.574 57.883 56.100 0.348 0.000 0.963 337 R CB -0.287 30.155 30.300 0.237 0.000 0.858 337 R HN 0.615 nan 8.270 nan 0.000 0.435 338 Q N 0.091 120.083 119.800 0.320 0.000 2.084 338 Q HA -0.186 4.156 4.340 0.003 0.000 0.202 338 Q C 1.642 177.849 176.000 0.346 0.000 0.978 338 Q CA 1.434 57.399 55.803 0.270 0.000 0.844 338 Q CB -0.308 28.564 28.738 0.223 0.000 0.898 338 Q HN 0.398 nan 8.270 nan 0.000 0.426 339 W N 0.478 121.926 121.300 0.247 0.000 2.338 339 W HA -0.138 4.523 4.660 0.002 0.000 0.304 339 W C 1.953 178.559 176.519 0.145 0.000 1.212 339 W CA 2.145 59.651 57.345 0.269 0.000 1.264 339 W CB -0.932 28.829 29.460 0.502 0.000 1.142 339 W HN 0.286 nan 8.180 nan 0.000 0.512 340 A N 1.138 124.195 122.820 0.396 0.000 1.902 340 A HA -0.237 4.085 4.320 0.003 0.000 0.217 340 A C 2.038 179.632 177.584 0.017 0.000 1.181 340 A CA 2.522 54.534 52.037 -0.040 0.000 0.623 340 A CB -0.841 18.090 19.000 -0.114 0.000 0.818 340 A HN 0.469 nan 8.150 nan 0.000 0.443 341 K N -1.529 118.932 120.400 0.102 0.000 2.400 341 K HA 0.101 4.423 4.320 0.003 0.000 0.194 341 K C 0.025 176.668 176.600 0.072 0.000 1.033 341 K CA 0.278 56.606 56.287 0.069 0.000 1.021 341 K CB 0.183 32.731 32.500 0.080 0.000 0.808 341 K HN 0.076 nan 8.250 nan 0.000 0.505 342 K N 1.466 121.930 120.400 0.106 0.000 2.166 342 K HA 0.241 4.562 4.320 0.003 0.000 0.245 342 K C -0.738 175.906 176.600 0.073 0.000 0.967 342 K CA -0.978 55.362 56.287 0.090 0.000 0.863 342 K CB 0.962 33.523 32.500 0.101 0.000 1.107 342 K HN -0.073 nan 8.250 nan 0.000 0.436 343 N N 1.589 120.328 118.700 0.065 0.000 2.400 343 N HA 0.078 4.819 4.740 0.003 0.000 0.267 343 N C -0.870 174.663 175.510 0.038 0.000 1.208 343 N CA 0.378 53.447 53.050 0.031 0.000 0.951 343 N CB 0.107 38.651 38.487 0.095 0.000 1.227 343 N HN 0.281 nan 8.380 nan 0.000 0.488 344 T N 2.552 117.083 114.554 -0.039 0.000 2.797 344 T HA 0.358 4.710 4.350 0.003 0.000 0.279 344 T C -0.352 174.239 174.700 -0.180 0.000 0.991 344 T CA -0.351 61.694 62.100 -0.091 0.000 0.979 344 T CB 0.557 69.278 68.868 -0.247 0.000 0.943 344 T HN 0.185 nan 8.240 nan 0.000 0.444 345 Y N 1.871 122.131 120.300 -0.068 0.000 2.360 345 Y HA 0.547 5.098 4.550 0.002 0.000 0.337 345 Y C -0.080 175.731 175.900 -0.149 0.000 1.039 345 Y CA -1.334 56.769 58.100 0.003 0.000 1.109 345 Y CB 1.192 39.744 38.460 0.154 0.000 1.201 345 Y HN 0.409 nan 8.280 nan 0.000 0.458 346 L N 3.831 125.113 121.223 0.098 0.000 2.255 346 L HA 0.622 4.963 4.340 0.003 0.000 0.289 346 L C 0.034 176.909 176.870 0.008 0.000 1.046 346 L CA -0.552 54.315 54.840 0.045 0.000 0.816 346 L CB 0.288 42.518 42.059 0.285 0.000 1.197 346 L HN 0.705 nan 8.230 nan 0.000 0.427 347 A N 5.565 128.274 122.820 -0.186 0.000 3.015 347 A HA 0.681 5.003 4.320 0.003 0.000 0.293 347 A C 0.472 178.104 177.584 0.080 0.000 1.572 347 A CA -0.026 51.879 52.037 -0.221 0.000 1.274 347 A CB -0.708 17.856 19.000 -0.726 0.000 1.156 347 A HN 0.916 nan 8.150 nan 0.000 0.562 348 A N 1.754 124.679 122.820 0.176 0.000 2.310 348 A HA 0.637 4.959 4.320 0.003 0.000 0.300 348 A C 1.017 178.849 177.584 0.413 0.000 1.269 348 A CA 0.506 52.771 52.037 0.380 0.000 0.909 348 A CB -0.700 18.453 19.000 0.255 0.000 1.144 348 A HN 2.538 nan 8.150 nan 0.000 0.540 349 G N 1.437 110.567 108.800 0.550 0.000 2.781 349 G HA2 0.192 4.154 3.960 0.003 0.000 0.683 349 G HA3 0.192 4.154 3.960 0.003 0.000 0.683 349 G C 0.790 175.818 174.900 0.213 0.000 1.390 349 G CA -0.145 45.205 45.100 0.417 0.000 0.850 349 G HN 1.656 nan 8.290 nan 0.000 0.557 350 G N -1.095 107.804 108.800 0.165 0.000 2.623 350 G HA2 0.335 4.297 3.960 0.003 0.000 0.214 350 G HA3 0.335 4.297 3.960 0.003 0.000 0.214 350 G C 1.617 176.506 174.900 -0.017 0.000 1.138 350 G CA 1.572 46.718 45.100 0.077 0.000 0.794 350 G HN 1.302 nan 8.290 nan 0.000 0.535 351 L N -0.326 120.853 121.223 -0.073 0.000 2.556 351 L HA 0.505 4.847 4.340 0.003 0.000 0.226 351 L C 1.112 177.779 176.870 -0.338 0.000 1.089 351 L CA 1.298 55.964 54.840 -0.290 0.000 0.864 351 L CB 0.470 42.124 42.059 -0.675 0.000 1.067 351 L HN 0.258 nan 8.230 nan 0.000 0.477 352 G N -0.518 108.117 108.800 -0.276 0.000 3.043 352 G HA2 0.396 4.358 3.960 0.003 0.000 0.239 352 G HA3 0.396 4.358 3.960 0.003 0.000 0.239 352 G C 0.265 174.869 174.900 -0.494 0.000 1.042 352 G CA -0.254 44.680 45.100 -0.276 0.000 1.189 352 G HN 1.112 nan 8.290 nan 0.000 0.578 353 G N -0.314 108.181 108.800 -0.509 0.000 2.384 353 G HA2 0.491 4.452 3.960 0.003 0.000 0.668 353 G HA3 0.491 4.452 3.960 0.003 0.000 0.668 353 G C 0.249 174.932 174.900 -0.361 0.000 1.280 353 G CA 0.462 44.932 45.100 -1.049 0.000 0.992 353 G HN 2.002 nan 8.290 nan 0.000 0.512 354 W N -2.003 119.008 121.300 -0.481 0.000 3.206 354 W HA 0.354 5.015 4.660 0.003 0.000 0.318 354 W C 1.203 177.988 176.519 0.443 0.000 0.206 354 W CA 1.940 59.294 57.345 0.016 0.000 0.459 354 W CB -1.446 27.884 29.460 -0.217 0.000 2.523 354 W HN 3.029 nan 8.180 nan 0.000 0.418 355 G N -1.162 107.899 108.800 0.435 0.000 2.885 355 G HA2 0.489 4.451 3.960 0.003 0.000 0.685 355 G HA3 0.489 4.451 3.960 0.003 0.000 0.685 355 G C 0.407 175.322 174.900 0.024 0.000 1.216 355 G CA 0.520 45.775 45.100 0.258 0.000 0.790 355 G HN 1.764 nan 8.290 nan 0.000 0.631 356 G N 0.595 109.353 108.800 -0.071 0.000 2.462 356 G HA2 0.196 4.158 3.960 0.003 0.000 0.220 356 G HA3 0.196 4.158 3.960 0.003 0.000 0.220 356 G C 2.050 176.857 174.900 -0.154 0.000 1.121 356 G CA 2.475 47.530 45.100 -0.075 0.000 0.758 356 G HN 2.049 nan 8.290 nan 0.000 0.559 357 A N 0.378 122.946 122.820 -0.420 0.000 2.019 357 A HA -0.103 4.219 4.320 0.003 0.000 0.219 357 A C 2.610 179.908 177.584 -0.477 0.000 1.164 357 A CA 1.885 53.521 52.037 -0.668 0.000 0.644 357 A CB -0.985 17.019 19.000 -1.660 0.000 0.805 357 A HN 0.965 nan 8.150 nan 0.000 0.449 358 C N -0.123 119.081 119.300 -0.159 0.000 2.456 358 C HA 0.180 4.642 4.460 0.003 0.000 0.279 358 C C 1.493 176.529 174.990 0.077 0.000 1.427 358 C CA 0.263 59.352 59.018 0.118 0.000 1.778 358 C CB -1.164 26.828 27.740 0.420 0.000 1.842 358 C HN 0.600 nan 8.230 nan 0.000 0.531 359 R N 1.002 121.526 120.500 0.040 0.000 3.050 359 R HA 0.739 5.080 4.340 0.003 0.000 0.275 359 R C -0.486 175.825 176.300 0.019 0.000 1.373 359 R CA 0.279 56.419 56.100 0.066 0.000 1.612 359 R CB 0.197 30.547 30.300 0.085 0.000 1.218 359 R HN 0.452 nan 8.270 nan 0.000 0.621 360 A N 0.604 123.415 122.820 -0.015 0.000 2.602 360 A HA 0.373 4.695 4.320 0.003 0.000 0.290 360 A C 0.635 178.155 177.584 -0.106 0.000 1.114 360 A CA -0.408 51.608 52.037 -0.035 0.000 0.683 360 A CB 1.207 20.251 19.000 0.074 0.000 1.281 360 A HN 0.421 nan 8.150 nan 0.000 0.416 361 S N 0.184 115.685 115.700 -0.331 0.000 2.465 361 S HA -0.196 4.275 4.470 0.003 0.000 0.241 361 S C 1.072 175.508 174.600 -0.273 0.000 1.000 361 S CA 1.893 59.680 58.200 -0.689 0.000 0.964 361 S CB -0.579 61.615 63.200 -1.676 0.000 0.763 361 S HN 1.206 nan 8.310 nan 0.000 0.512 362 H N -0.682 118.212 119.070 -0.294 0.000 2.672 362 H HA 0.448 5.006 4.556 0.003 0.000 0.277 362 H C 1.640 176.858 175.328 -0.185 0.000 1.074 362 H CA 0.066 55.943 56.048 -0.286 0.000 1.173 362 H CB -0.937 28.598 29.762 -0.379 0.000 1.558 362 H HN 0.335 nan 8.280 nan 0.000 0.539 363 G N 1.976 110.573 108.800 -0.339 0.000 2.505 363 G HA2 -0.251 3.711 3.960 0.003 0.000 0.220 363 G HA3 -0.251 3.711 3.960 0.003 0.000 0.220 363 G C 1.673 176.480 174.900 -0.154 0.000 1.145 363 G CA 1.245 46.194 45.100 -0.253 0.000 0.761 363 G HN 0.424 nan 8.290 nan 0.000 0.571 364 I N 0.462 120.989 120.570 -0.073 0.000 2.179 364 I HA -0.116 4.056 4.170 0.003 0.000 0.242 364 I C 2.629 178.664 176.117 -0.136 0.000 1.088 364 I CA 1.111 62.383 61.300 -0.048 0.000 1.357 364 I CB -0.141 37.904 38.000 0.075 0.000 1.051 364 I HN 0.098 nan 8.210 nan 0.000 0.409 365 E N -0.259 119.889 120.200 -0.087 0.000 2.208 365 E HA -0.225 4.126 4.350 0.003 0.000 0.193 365 E C 1.647 178.187 176.600 -0.099 0.000 0.988 365 E CA 0.815 57.230 56.400 0.026 0.000 0.828 365 E CB -0.368 29.441 29.700 0.183 0.000 0.763 365 E HN 0.608 nan 8.360 nan 0.000 0.478 366 W N 2.022 123.073 121.300 -0.415 0.000 2.379 366 W HA -0.077 4.584 4.660 0.003 0.000 0.307 366 W C 2.340 178.465 176.519 -0.656 0.000 1.200 366 W CA 2.179 59.248 57.345 -0.460 0.000 1.297 366 W CB -0.467 28.657 29.460 -0.560 0.000 1.140 366 W HN 0.032 nan 8.180 nan 0.000 0.507 367 A N 0.966 123.199 122.820 -0.979 0.000 1.877 367 A HA -0.196 4.126 4.320 0.003 0.000 0.216 367 A C 2.097 178.885 177.584 -1.326 0.000 1.186 367 A CA 1.915 52.946 52.037 -1.677 0.000 0.620 367 A CB -0.856 17.193 19.000 -1.585 0.000 0.822 367 A HN 0.381 nan 8.150 nan 0.000 0.443 368 R N -0.978 118.944 120.500 -0.964 0.000 2.120 368 R HA -0.107 4.235 4.340 0.003 0.000 0.234 368 R C 2.329 177.881 176.300 -1.247 0.000 1.123 368 R CA 1.028 56.502 56.100 -1.043 0.000 0.975 368 R CB -0.553 29.206 30.300 -0.903 0.000 0.866 368 R HN 0.559 nan 8.270 nan 0.000 0.446 369 G N 0.822 108.981 108.800 -1.068 0.000 2.408 369 G HA2 -0.214 3.748 3.960 0.003 0.000 0.217 369 G HA3 -0.214 3.748 3.960 0.003 0.000 0.217 369 G C 1.426 175.910 174.900 -0.694 0.000 1.150 369 G CA 0.332 45.012 45.100 -0.700 0.000 0.776 369 G HN 0.060 nan 8.290 nan 0.000 0.542 370 M N 0.396 119.427 119.600 -0.947 0.000 2.132 370 M HA 0.106 4.588 4.480 0.003 0.000 0.263 370 M C 2.627 178.626 176.300 -0.502 0.000 1.065 370 M CA 0.871 55.727 55.300 -0.740 0.000 1.122 370 M CB -1.008 31.039 32.600 -0.922 0.000 1.365 370 M HN 0.224 nan 8.290 nan 0.000 0.411 371 I N 0.266 120.405 120.570 -0.717 0.000 2.226 371 I HA -0.260 3.911 4.170 0.003 0.000 0.245 371 I C 2.666 178.505 176.117 -0.463 0.000 1.100 371 I CA 1.168 62.040 61.300 -0.714 0.000 1.374 371 I CB -0.660 36.667 38.000 -1.121 0.000 1.057 371 I HN 0.213 nan 8.210 nan 0.000 0.413 372 A N 0.937 123.430 122.820 -0.546 0.000 1.865 372 A HA -0.218 4.104 4.320 0.003 0.000 0.217 372 A C 2.159 179.764 177.584 0.035 0.000 1.191 372 A CA 1.710 53.562 52.037 -0.308 0.000 0.623 372 A CB -0.831 17.987 19.000 -0.304 0.000 0.826 372 A HN 0.285 nan 8.150 nan 0.000 0.444 373 L N -0.463 120.755 121.223 -0.008 0.000 2.017 373 L HA -0.113 4.228 4.340 0.003 0.000 0.208 373 L C 3.025 180.019 176.870 0.207 0.000 1.073 373 L CA 2.045 56.970 54.840 0.142 0.000 0.745 373 L CB -1.141 40.887 42.059 -0.051 0.000 0.894 373 L HN 0.405 nan 8.230 nan 0.000 0.432 374 A N -1.773 121.136 122.820 0.149 0.000 1.972 374 A HA -0.194 4.128 4.320 0.003 0.000 0.219 374 A C 2.355 179.991 177.584 0.086 0.000 1.169 374 A CA 2.203 54.340 52.037 0.167 0.000 0.635 374 A CB -0.907 18.190 19.000 0.162 0.000 0.810 374 A HN 0.452 nan 8.150 nan 0.000 0.446 375 T N -0.052 114.573 114.554 0.118 0.000 2.701 375 T HA -0.108 4.243 4.350 0.003 0.000 0.263 375 T C 1.935 176.687 174.700 0.088 0.000 1.040 375 T CA 1.689 63.908 62.100 0.198 0.000 1.147 375 T CB -0.300 68.758 68.868 0.317 0.000 0.865 375 T HN 0.448 nan 8.240 nan 0.000 0.426 376 M N 0.882 120.570 119.600 0.147 0.000 2.202 376 M HA -0.085 4.396 4.480 0.003 0.000 0.262 376 M C 1.927 178.179 176.300 -0.081 0.000 1.063 376 M CA 1.225 56.589 55.300 0.107 0.000 1.097 376 M CB -0.193 32.550 32.600 0.240 0.000 1.382 376 M HN 0.069 nan 8.290 nan 0.000 0.413 377 Q N -0.188 119.491 119.800 -0.201 0.000 2.320 377 Q HA 0.167 4.508 4.340 0.003 0.000 0.201 377 Q C 0.790 176.556 176.000 -0.389 0.000 0.910 377 Q CA 0.555 56.173 55.803 -0.309 0.000 0.946 377 Q CB 0.351 28.957 28.738 -0.219 0.000 1.062 377 Q HN 0.672 nan 8.270 nan 0.000 0.503 378 G N 2.604 110.983 108.800 -0.701 0.000 2.289 378 G HA2 -0.284 3.677 3.960 0.003 0.000 0.280 378 G HA3 -0.284 3.677 3.960 0.003 0.000 0.280 378 G C 0.269 174.678 174.900 -0.819 0.000 1.089 378 G CA 0.426 44.669 45.100 -1.427 0.000 0.939 378 G HN 0.452 nan 8.290 nan 0.000 0.499 379 M N -1.081 118.262 119.600 -0.428 0.000 2.255 379 M HA 0.423 4.904 4.480 0.003 0.000 0.356 379 M C 1.440 177.782 176.300 0.071 0.000 1.338 379 M CA 1.570 56.832 55.300 -0.064 0.000 0.962 379 M CB 0.606 33.277 32.600 0.118 0.000 1.877 379 M HN 1.652 nan 8.290 nan 0.000 0.463 380 G N 2.538 111.363 108.800 0.041 0.000 2.391 380 G HA2 -0.206 3.755 3.960 0.003 0.000 0.204 380 G HA3 -0.206 3.755 3.960 0.003 0.000 0.204 380 G C -0.008 174.907 174.900 0.026 0.000 1.012 380 G CA 0.051 45.192 45.100 0.069 0.000 0.651 380 G HN 1.025 nan 8.290 nan 0.000 0.494 381 K N 1.215 121.604 120.400 -0.019 0.000 2.107 381 K HA 0.597 4.919 4.320 0.003 0.000 0.251 381 K C -2.838 173.701 176.600 -0.102 0.000 1.012 381 K CA -1.642 54.613 56.287 -0.052 0.000 0.920 381 K CB 0.924 33.380 32.500 -0.072 0.000 1.033 381 K HN 0.043 nan 8.250 nan 0.000 0.478 382 P HA -0.016 nan 4.420 nan 0.000 0.263 382 P C 0.294 177.427 177.300 -0.279 0.000 1.195 382 P CA 1.204 64.139 63.100 -0.274 0.000 0.762 382 P CB 0.490 31.878 31.700 -0.521 0.000 0.799 383 G N 1.735 110.473 108.800 -0.103 0.000 2.148 383 G HA2 -0.204 3.758 3.960 0.003 0.000 0.254 383 G HA3 -0.204 3.758 3.960 0.003 0.000 0.254 383 G C 0.184 174.780 174.900 -0.506 0.000 0.981 383 G CA 0.212 45.256 45.100 -0.094 0.000 0.670 383 G HN 0.792 nan 8.290 nan 0.000 0.528 384 S N -0.310 115.034 115.700 -0.593 0.000 2.706 384 S HA 0.658 5.129 4.470 0.003 0.000 0.270 384 S C -0.885 173.483 174.600 -0.386 0.000 1.163 384 S CA -0.026 57.853 58.200 -0.534 0.000 1.042 384 S CB 1.119 64.150 63.200 -0.283 0.000 1.079 384 S HN 0.738 nan 8.310 nan 0.000 0.474 385 N N 2.515 121.007 118.700 -0.348 0.000 3.356 385 N HA 0.278 5.019 4.740 0.003 0.000 0.246 385 N C -1.846 173.773 175.510 0.181 0.000 1.480 385 N CA -0.529 52.526 53.050 0.009 0.000 0.877 385 N CB 1.438 40.008 38.487 0.138 0.000 1.431 385 N HN 0.673 nan 8.380 nan 0.000 0.500 386 M N 1.622 121.354 119.600 0.221 0.000 2.080 386 M HA 0.388 4.870 4.480 0.003 0.000 0.350 386 M C -1.632 174.846 176.300 0.296 0.000 1.173 386 M CA -0.447 54.988 55.300 0.225 0.000 1.052 386 M CB 0.495 33.205 32.600 0.182 0.000 1.577 386 M HN 0.511 nan 8.290 nan 0.000 0.455 387 W N 3.406 124.736 121.300 0.051 0.000 3.405 387 W HA 0.387 5.049 4.660 0.003 0.000 0.329 387 W C -1.091 175.355 176.519 -0.122 0.000 1.142 387 W CA -0.615 56.710 57.345 -0.034 0.000 1.235 387 W CB 1.617 31.073 29.460 -0.007 0.000 1.341 387 W HN 0.520 nan 8.180 nan 0.000 0.481 388 S N 2.286 117.716 115.700 -0.449 0.000 2.557 388 S HA 0.040 4.511 4.470 0.003 0.000 0.223 388 S C 1.364 175.518 174.600 -0.744 0.000 0.969 388 S CA 0.813 58.712 58.200 -0.502 0.000 0.927 388 S CB 0.003 63.077 63.200 -0.210 0.000 0.806 388 S HN 1.029 nan 8.310 nan 0.000 0.489 389 T N -1.113 112.455 114.554 -1.643 0.000 7.578 389 T HA -0.289 4.063 4.350 0.003 0.000 0.299 389 T C 1.143 175.556 174.700 -0.478 0.000 2.097 389 T CA 2.056 63.295 62.100 -1.435 0.000 3.248 389 T CB -2.673 65.644 68.868 -0.918 0.000 2.014 389 T HN 0.569 nan 8.240 nan 0.000 1.198 390 T N -2.308 112.054 114.554 -0.320 0.000 3.010 390 T HA 0.332 4.683 4.350 0.003 0.000 0.252 390 T C 0.972 175.636 174.700 -0.060 0.000 1.047 390 T CA 0.431 62.443 62.100 -0.147 0.000 1.140 390 T CB 0.189 68.967 68.868 -0.150 0.000 0.885 390 T HN 0.793 nan 8.240 nan 0.000 0.464 391 Q N -0.013 119.785 119.800 -0.003 0.000 2.527 391 Q HA 0.561 4.902 4.340 0.003 0.000 0.220 391 Q C 0.841 176.947 176.000 0.177 0.000 1.014 391 Q CA -0.413 55.393 55.803 0.005 0.000 0.978 391 Q CB 1.151 29.810 28.738 -0.131 0.000 1.245 391 Q HN 0.440 nan 8.270 nan 0.000 0.513 392 G N -0.746 108.068 108.800 0.023 0.000 2.176 392 G HA2 -0.229 3.733 3.960 0.003 0.000 0.232 392 G HA3 -0.229 3.733 3.960 0.003 0.000 0.232 392 G C 0.070 174.950 174.900 -0.034 0.000 0.986 392 G CA 0.009 45.106 45.100 -0.003 0.000 0.643 392 G HN 0.358 nan 8.290 nan 0.000 0.522 393 V N 1.756 121.640 119.914 -0.050 0.000 2.694 393 V HA 0.236 4.358 4.120 0.003 0.000 0.306 393 V C -0.949 174.970 176.094 -0.292 0.000 1.054 393 V CA 0.103 62.251 62.300 -0.254 0.000 1.161 393 V CB 1.076 32.795 31.823 -0.172 0.000 0.916 393 V HN 0.154 nan 8.190 nan 0.000 0.490 394 P HA 0.177 nan 4.420 nan 0.000 0.249 394 P C -0.093 176.909 177.300 -0.497 0.000 1.686 394 P CA 0.147 62.929 63.100 -0.530 0.000 0.873 394 P CB -0.149 31.247 31.700 -0.506 0.000 1.828 395 L N -0.436 120.563 121.223 -0.373 0.000 2.475 395 L HA 0.212 4.554 4.340 0.003 0.000 0.253 395 L C 1.100 177.830 176.870 -0.233 0.000 1.198 395 L CA -0.498 54.273 54.840 -0.116 0.000 0.814 395 L CB 0.210 42.405 42.059 0.227 0.000 1.134 395 L HN -0.066 nan 8.230 nan 0.000 0.478 396 D N -0.311 120.097 120.400 0.012 0.000 2.416 396 D HA 0.020 4.662 4.640 0.003 0.000 0.240 396 D C 0.791 177.272 176.300 0.303 0.000 1.250 396 D CA 0.330 54.376 54.000 0.075 0.000 0.967 396 D CB 0.015 40.897 40.800 0.137 0.000 1.059 396 D HN 0.289 nan 8.370 nan 0.000 0.512 397 Y N 1.208 121.709 120.300 0.335 0.000 2.483 397 Y HA -0.116 4.436 4.550 0.003 0.000 0.291 397 Y C 1.950 178.062 175.900 0.354 0.000 1.143 397 Y CA 0.235 58.584 58.100 0.416 0.000 1.289 397 Y CB 0.248 38.896 38.460 0.312 0.000 0.983 397 Y HN 0.394 nan 8.280 nan 0.000 0.556 398 E N 0.018 120.465 120.200 0.412 0.000 2.285 398 E HA -0.108 4.244 4.350 0.003 0.000 0.194 398 E C 0.054 176.869 176.600 0.358 0.000 0.997 398 E CA -0.014 56.580 56.400 0.323 0.000 0.845 398 E CB 0.035 29.878 29.700 0.238 0.000 0.782 398 E HN 0.210 nan 8.360 nan 0.000 0.491 399 F N 1.169 121.273 119.950 0.256 0.000 2.456 399 F HA 0.137 4.666 4.527 0.003 0.000 0.358 399 F C -0.500 175.474 175.800 0.290 0.000 1.095 399 F CA -0.705 57.446 58.000 0.253 0.000 1.216 399 F CB 0.401 39.523 39.000 0.205 0.000 1.125 399 F HN -0.162 nan 8.300 nan 0.000 0.549 400 Y N 7.919 127.905 120.300 -0.523 0.000 2.331 400 Y HA 0.494 5.045 4.550 0.002 0.000 0.338 400 Y C -1.913 173.768 175.900 -0.366 0.000 0.976 400 Y CA -1.504 56.424 58.100 -0.286 0.000 1.137 400 Y CB 0.807 39.186 38.460 -0.134 0.000 1.172 400 Y HN 0.558 nan 8.280 nan 0.000 0.478 401 F N 8.983 128.364 119.950 -0.949 0.000 2.573 401 F HA 0.589 5.117 4.527 0.002 0.000 0.316 401 F C -2.754 172.589 175.800 -0.762 0.000 1.148 401 F CA -2.593 54.955 58.000 -0.754 0.000 0.940 401 F CB 1.754 40.626 39.000 -0.215 0.000 1.214 401 F HN 0.380 nan 8.300 nan 0.000 0.448 402 P HA 0.285 nan 4.420 nan 0.000 0.271 402 P C -0.229 176.888 177.300 -0.304 0.000 1.218 402 P CA -0.051 62.624 63.100 -0.708 0.000 0.780 402 P CB 0.856 31.858 31.700 -1.163 0.000 0.901 403 G N 0.937 109.625 108.800 -0.187 0.000 2.502 403 G HA2 0.283 4.245 3.960 0.003 0.000 0.305 403 G HA3 0.283 4.245 3.960 0.003 0.000 0.305 403 G C 0.249 174.937 174.900 -0.354 0.000 1.190 403 G CA -0.575 44.394 45.100 -0.217 0.000 0.933 403 G HN 0.562 nan 8.290 nan 0.000 0.503 404 Y N -1.251 118.801 120.300 -0.414 0.000 2.274 404 Y HA 0.062 4.614 4.550 0.003 0.000 0.290 404 Y C 2.434 178.019 175.900 -0.526 0.000 1.145 404 Y CA 0.989 58.739 58.100 -0.583 0.000 1.203 404 Y CB -0.792 36.948 38.460 -1.200 0.000 0.984 404 Y HN 0.344 nan 8.280 nan 0.000 0.533 405 A N 0.934 123.287 122.820 -0.778 0.000 2.172 405 A HA -0.105 4.217 4.320 0.003 0.000 0.216 405 A C 1.738 179.161 177.584 -0.268 0.000 1.154 405 A CA 1.052 52.674 52.037 -0.692 0.000 0.701 405 A CB -0.733 17.709 19.000 -0.929 0.000 0.789 405 A HN 0.655 nan 8.150 nan 0.000 0.465 406 E N -1.088 119.020 120.200 -0.154 0.000 2.416 406 E HA 0.249 4.600 4.350 0.003 0.000 0.189 406 E C 1.274 177.987 176.600 0.188 0.000 1.091 406 E CA 0.224 56.662 56.400 0.063 0.000 0.889 406 E CB -0.231 29.505 29.700 0.059 0.000 1.015 406 E HN 0.705 nan 8.360 nan 0.000 0.479 407 G N 0.638 109.556 108.800 0.196 0.000 2.253 407 G HA2 -0.384 3.578 3.960 0.003 0.000 0.251 407 G HA3 -0.384 3.578 3.960 0.003 0.000 0.251 407 G C 0.921 176.027 174.900 0.344 0.000 0.998 407 G CA 0.021 45.314 45.100 0.322 0.000 0.621 407 G HN 0.715 nan 8.290 nan 0.000 0.524 408 G N 0.795 109.803 108.800 0.346 0.000 2.660 408 G HA2 -0.291 3.671 3.960 0.003 0.000 0.321 408 G HA3 -0.291 3.671 3.960 0.003 0.000 0.321 408 G C 1.355 176.542 174.900 0.477 0.000 1.246 408 G CA 2.412 47.795 45.100 0.473 0.000 1.000 408 G HN 1.991 nan 8.290 nan 0.000 0.550 409 I N 0.089 120.772 120.570 0.189 0.000 3.564 409 I HA 0.295 4.467 4.170 0.003 0.000 0.294 409 I C 2.245 178.439 176.117 0.128 0.000 1.289 409 I CA 1.597 62.882 61.300 -0.024 0.000 1.325 409 I CB 0.004 37.512 38.000 -0.820 0.000 1.039 409 I HN 0.495 nan 8.210 nan 0.000 0.474 410 S N 1.062 116.884 115.700 0.203 0.000 2.421 410 S HA 0.187 4.659 4.470 0.003 0.000 0.224 410 S C 1.905 176.534 174.600 0.049 0.000 1.035 410 S CA 0.592 58.874 58.200 0.137 0.000 0.953 410 S CB -0.600 62.715 63.200 0.192 0.000 0.810 410 S HN 0.746 nan 8.310 nan 0.000 0.497 411 G N 1.921 110.819 108.800 0.163 0.000 2.203 411 G HA2 -0.265 3.697 3.960 0.003 0.000 0.263 411 G HA3 -0.265 3.697 3.960 0.003 0.000 0.263 411 G C -0.201 174.613 174.900 -0.145 0.000 1.012 411 G CA 0.394 45.467 45.100 -0.045 0.000 0.749 411 G HN 0.677 nan 8.290 nan 0.000 0.512 412 D N -0.013 120.357 120.400 -0.050 0.000 2.348 412 D HA 0.264 4.906 4.640 0.003 0.000 0.259 412 D C 1.464 177.725 176.300 -0.064 0.000 1.296 412 D CA -0.150 53.781 54.000 -0.116 0.000 0.931 412 D CB -0.108 40.577 40.800 -0.192 0.000 1.067 412 D HN 0.176 nan 8.370 nan 0.000 0.503 413 C N 3.032 122.276 119.300 -0.094 0.000 2.539 413 C HA 0.010 4.471 4.460 0.003 0.000 0.271 413 C C 2.076 177.068 174.990 0.003 0.000 1.412 413 C CA -0.075 58.921 59.018 -0.036 0.000 1.729 413 C CB -0.960 26.732 27.740 -0.081 0.000 1.739 413 C HN 0.720 nan 8.230 nan 0.000 0.570 414 E N 1.119 121.288 120.200 -0.051 0.000 2.201 414 E HA 0.030 4.381 4.350 0.003 0.000 0.193 414 E C 1.403 177.979 176.600 -0.041 0.000 0.957 414 E CA 0.754 57.127 56.400 -0.046 0.000 0.858 414 E CB 0.036 29.673 29.700 -0.105 0.000 0.816 414 E HN 0.481 nan 8.360 nan 0.000 0.475 415 N N 0.441 119.074 118.700 -0.113 0.000 2.234 415 N HA 0.102 4.843 4.740 0.003 0.000 0.227 415 N C -0.711 174.934 175.510 0.225 0.000 1.151 415 N CA 0.475 53.480 53.050 -0.074 0.000 0.865 415 N CB 1.385 39.551 38.487 -0.535 0.000 1.066 415 N HN 0.152 nan 8.380 nan 0.000 0.515 416 S N -1.445 114.396 115.700 0.235 0.000 2.656 416 S HA 0.627 5.098 4.470 0.003 0.000 0.273 416 S C -0.287 174.470 174.600 0.262 0.000 1.168 416 S CA -0.664 57.743 58.200 0.346 0.000 0.817 416 S CB 1.554 64.972 63.200 0.364 0.000 1.146 416 S HN -0.047 nan 8.310 nan 0.000 0.475 417 A N 0.070 123.037 122.820 0.245 0.000 2.370 417 A HA 0.700 5.021 4.320 0.003 0.000 0.238 417 A C 1.792 179.574 177.584 0.330 0.000 1.289 417 A CA 0.473 52.698 52.037 0.312 0.000 0.885 417 A CB -1.293 17.914 19.000 0.344 0.000 0.961 417 A HN 1.417 nan 8.150 nan 0.000 0.499 418 A N -0.047 122.928 122.820 0.258 0.000 1.940 418 A HA 0.019 4.340 4.320 0.003 0.000 0.219 418 A C 2.199 179.859 177.584 0.128 0.000 1.176 418 A CA 1.761 53.941 52.037 0.238 0.000 0.631 418 A CB -0.998 18.114 19.000 0.186 0.000 0.814 418 A HN 0.818 nan 8.150 nan 0.000 0.446 419 G N -2.092 106.778 108.800 0.118 0.000 2.625 419 G HA2 -0.111 3.851 3.960 0.003 0.000 0.214 419 G HA3 -0.111 3.851 3.960 0.003 0.000 0.214 419 G C 1.227 176.364 174.900 0.396 0.000 1.132 419 G CA 0.892 46.075 45.100 0.139 0.000 0.782 419 G HN 0.511 nan 8.290 nan 0.000 0.538 420 F N 0.069 120.095 119.950 0.126 0.000 2.187 420 F HA 0.243 4.772 4.527 0.003 0.000 0.295 420 F C 2.159 177.919 175.800 -0.066 0.000 1.091 420 F CA 1.831 59.768 58.000 -0.105 0.000 1.308 420 F CB 0.343 39.000 39.000 -0.572 0.000 1.030 420 F HN 0.137 nan 8.300 nan 0.000 0.487 421 K N -3.001 117.485 120.400 0.143 0.000 2.948 421 K HA -0.051 4.271 4.320 0.003 0.000 0.182 421 K C 1.707 178.424 176.600 0.195 0.000 1.750 421 K CA 0.178 56.499 56.287 0.056 0.000 1.390 421 K CB -0.924 31.396 32.500 -0.299 0.000 1.986 421 K HN 0.074 nan 8.250 nan 0.000 0.628 422 F N 2.759 122.779 119.950 0.117 0.000 2.126 422 F HA -0.035 4.493 4.527 0.003 0.000 0.299 422 F C 1.981 177.765 175.800 -0.027 0.000 1.096 422 F CA 2.057 60.102 58.000 0.074 0.000 1.255 422 F CB -0.398 38.659 39.000 0.095 0.000 0.997 422 F HN 0.190 nan 8.300 nan 0.000 0.479 423 A N -0.247 122.479 122.820 -0.157 0.000 1.917 423 A HA -0.262 4.060 4.320 0.003 0.000 0.219 423 A C 2.061 179.399 177.584 -0.410 0.000 1.182 423 A CA 1.951 53.799 52.037 -0.314 0.000 0.633 423 A CB -1.813 16.866 19.000 -0.534 0.000 0.819 423 A HN 0.646 nan 8.150 nan 0.000 0.448 424 W N -0.616 120.609 121.300 -0.126 0.000 2.465 424 W HA -0.002 4.660 4.660 0.003 0.000 0.268 424 W C 2.460 178.847 176.519 -0.220 0.000 1.242 424 W CA 0.949 58.199 57.345 -0.158 0.000 1.248 424 W CB -0.104 29.241 29.460 -0.191 0.000 1.118 424 W HN 0.235 nan 8.180 nan 0.000 0.587 425 R N -0.946 119.456 120.500 -0.163 0.000 2.128 425 R HA 0.060 4.402 4.340 0.003 0.000 0.211 425 R C 2.028 178.057 176.300 -0.452 0.000 1.067 425 R CA 0.903 56.846 56.100 -0.262 0.000 1.010 425 R CB -0.522 29.637 30.300 -0.235 0.000 0.922 425 R HN 0.120 nan 8.270 nan 0.000 0.457 426 M N 0.088 119.214 119.600 -0.789 0.000 2.200 426 M HA 0.042 4.523 4.480 0.003 0.000 0.265 426 M C -0.366 175.377 176.300 -0.928 0.000 1.066 426 M CA 1.595 56.289 55.300 -1.010 0.000 1.127 426 M CB 0.342 32.022 32.600 -1.532 0.000 1.379 426 M HN -0.175 nan 8.290 nan 0.000 0.420 427 F N 0.255 120.003 119.950 -0.335 0.000 2.480 427 F HA 0.298 4.826 4.527 0.003 0.000 0.329 427 F C 0.700 176.345 175.800 -0.258 0.000 1.091 427 F CA -0.954 56.877 58.000 -0.282 0.000 0.972 427 F CB 1.001 39.834 39.000 -0.278 0.000 1.150 427 F HN 0.152 nan 8.300 nan 0.000 0.467 428 D N -0.454 119.869 120.400 -0.129 0.000 2.433 428 D HA 0.159 4.801 4.640 0.003 0.000 0.211 428 D C 1.432 177.629 176.300 -0.171 0.000 1.114 428 D CA 0.235 54.148 54.000 -0.144 0.000 0.837 428 D CB 0.236 40.940 40.800 -0.160 0.000 0.984 428 D HN 0.778 nan 8.370 nan 0.000 0.505 429 G N 0.874 109.505 108.800 -0.283 0.000 2.258 429 G HA2 -0.376 3.585 3.960 0.003 0.000 0.274 429 G HA3 -0.376 3.585 3.960 0.003 0.000 0.274 429 G C 0.774 175.569 174.900 -0.176 0.000 1.021 429 G CA 1.088 46.048 45.100 -0.232 0.000 0.798 429 G HN 0.495 nan 8.290 nan 0.000 0.507 430 K N -2.529 117.644 120.400 -0.378 0.000 2.735 430 K HA 0.121 4.442 4.320 0.003 0.000 0.197 430 K C 2.296 178.876 176.600 -0.034 0.000 1.468 430 K CA 0.880 57.116 56.287 -0.085 0.000 1.109 430 K CB 0.186 32.648 32.500 -0.062 0.000 1.732 430 K HN 0.373 nan 8.250 nan 0.000 0.541 431 T N -2.133 112.287 114.554 -0.224 0.000 2.964 431 T HA 0.100 4.452 4.350 0.003 0.000 0.249 431 T C 0.645 175.303 174.700 -0.070 0.000 1.000 431 T CA 0.089 62.158 62.100 -0.051 0.000 0.992 431 T CB 0.750 69.577 68.868 -0.069 0.000 1.087 431 T HN -0.008 nan 8.240 nan 0.000 0.489 432 T N 1.108 115.446 114.554 -0.360 0.000 2.886 432 T HA 0.675 5.027 4.350 0.003 0.000 0.292 432 T C -2.007 172.544 174.700 -0.248 0.000 1.012 432 T CA -0.739 61.307 62.100 -0.089 0.000 0.982 432 T CB 0.784 69.621 68.868 -0.052 0.000 1.018 432 T HN 0.162 nan 8.240 nan 0.000 0.451 433 F N 4.009 124.157 119.950 0.331 0.000 2.577 433 F HA 0.632 5.161 4.527 0.002 0.000 0.318 433 F C -2.220 173.485 175.800 -0.158 0.000 1.065 433 F CA -2.357 55.709 58.000 0.109 0.000 0.929 433 F CB 1.509 40.517 39.000 0.013 0.000 1.237 433 F HN 0.356 nan 8.300 nan 0.000 0.468 434 P HA 0.213 nan 4.420 nan 0.000 0.276 434 P C -0.948 176.199 177.300 -0.254 0.000 1.261 434 P CA -0.610 62.007 63.100 -0.805 0.000 0.800 434 P CB 0.980 32.095 31.700 -0.975 0.000 1.066 435 S N 0.704 116.287 115.700 -0.195 0.000 2.532 435 S HA 0.503 4.975 4.470 0.003 0.000 0.256 435 S C -2.658 171.862 174.600 -0.133 0.000 1.298 435 S CA -1.758 56.382 58.200 -0.099 0.000 1.166 435 S CB -0.456 62.729 63.200 -0.026 0.000 1.022 435 S HN 0.142 nan 8.310 nan 0.000 0.480 436 P HA 0.397 nan 4.420 nan 0.000 0.278 436 P C -1.001 176.222 177.300 -0.128 0.000 1.266 436 P CA -0.606 62.406 63.100 -0.147 0.000 0.807 436 P CB 1.042 32.664 31.700 -0.130 0.000 1.094 437 S N 0.655 116.268 115.700 -0.144 0.000 2.561 437 S HA 0.312 4.784 4.470 0.003 0.000 0.303 437 S C 0.542 175.079 174.600 -0.106 0.000 1.110 437 S CA -0.686 57.441 58.200 -0.122 0.000 1.034 437 S CB -0.065 63.038 63.200 -0.161 0.000 1.010 437 S HN 0.456 nan 8.310 nan 0.000 0.482 438 N N 5.438 124.100 118.700 -0.064 0.000 2.322 438 N HA 0.123 4.864 4.740 0.003 0.000 0.194 438 N C 0.771 176.265 175.510 -0.028 0.000 1.126 438 N CA 0.124 53.154 53.050 -0.032 0.000 0.845 438 N CB -0.115 38.373 38.487 0.003 0.000 0.976 438 N HN 0.603 nan 8.380 nan 0.000 0.475 439 L N -1.032 120.133 121.223 -0.096 0.000 2.526 439 L HA 0.220 4.562 4.340 0.003 0.000 0.210 439 L C 0.475 177.201 176.870 -0.241 0.000 1.048 439 L CA -0.015 54.722 54.840 -0.172 0.000 0.852 439 L CB -0.127 41.815 42.059 -0.195 0.000 1.128 439 L HN -0.002 nan 8.230 nan 0.000 0.482 440 N N 1.315 119.839 118.700 -0.294 0.000 3.178 440 N HA 0.060 4.802 4.740 0.003 0.000 0.300 440 N C -0.595 174.793 175.510 -0.204 0.000 1.242 440 N CA 0.390 53.256 53.050 -0.307 0.000 1.192 440 N CB -0.013 38.195 38.487 -0.464 0.000 1.463 440 N HN 0.048 nan 8.380 nan 0.000 0.539 441 T N -1.268 113.212 114.554 -0.125 0.000 2.816 441 T HA 0.271 4.623 4.350 0.003 0.000 0.299 441 T C 0.950 175.653 174.700 0.005 0.000 1.230 441 T CA -0.468 61.587 62.100 -0.075 0.000 1.007 441 T CB 0.951 69.786 68.868 -0.056 0.000 1.289 441 T HN 0.102 nan 8.240 nan 0.000 0.508 442 S N 1.021 116.743 115.700 0.036 0.000 2.383 442 S HA -0.045 4.427 4.470 0.003 0.000 0.229 442 S C 2.030 176.765 174.600 0.225 0.000 1.030 442 S CA 1.483 59.801 58.200 0.197 0.000 1.002 442 S CB -0.424 62.820 63.200 0.073 0.000 0.829 442 S HN 0.789 nan 8.310 nan 0.000 0.467 443 A N 0.796 123.685 122.820 0.116 0.000 2.238 443 A HA 0.442 4.764 4.320 0.003 0.000 0.208 443 A C 1.369 179.075 177.584 0.203 0.000 1.177 443 A CA 0.779 52.900 52.037 0.140 0.000 0.804 443 A CB -0.486 18.567 19.000 0.089 0.000 0.823 443 A HN 0.480 nan 8.150 nan 0.000 0.482 444 G N -0.918 107.960 108.800 0.130 0.000 3.182 444 G HA2 0.457 4.418 3.960 0.003 0.000 0.167 444 G HA3 0.457 4.418 3.960 0.003 0.000 0.167 444 G C -0.195 174.594 174.900 -0.185 0.000 1.537 444 G CA -0.024 45.060 45.100 -0.026 0.000 1.046 444 G HN 0.414 nan 8.290 nan 0.000 0.580 445 Q N -0.490 119.081 119.800 -0.383 0.000 2.289 445 Q HA 0.446 4.788 4.340 0.003 0.000 0.270 445 Q C -1.539 174.467 176.000 0.011 0.000 1.038 445 Q CA -0.918 54.780 55.803 -0.175 0.000 0.812 445 Q CB 1.778 30.286 28.738 -0.385 0.000 1.300 445 Q HN 0.917 nan 8.270 nan 0.000 0.427 446 H N 3.115 122.234 119.070 0.081 0.000 2.990 446 H HA 0.685 5.242 4.556 0.003 0.000 0.336 446 H C -1.331 174.092 175.328 0.159 0.000 1.306 446 H CA -0.832 55.248 56.048 0.053 0.000 1.118 446 H CB 1.306 31.089 29.762 0.035 0.000 1.856 446 H HN 0.742 nan 8.280 nan 0.000 0.538 447 I N -2.064 118.341 120.570 -0.274 0.000 2.969 447 I HA 0.582 4.753 4.170 0.003 0.000 0.307 447 I C -3.222 172.564 176.117 -0.552 0.000 1.149 447 I CA -2.907 58.015 61.300 -0.630 0.000 1.008 447 I CB 2.923 40.524 38.000 -0.665 0.000 1.232 447 I HN 0.178 nan 8.210 nan 0.000 0.435 448 P HA 0.243 nan 4.420 nan 0.000 0.276 448 P C 0.121 177.225 177.300 -0.327 0.000 1.235 448 P CA -0.347 62.471 63.100 -0.471 0.000 0.772 448 P CB 1.067 32.436 31.700 -0.552 0.000 0.871 449 R N 3.561 123.966 120.500 -0.158 0.000 2.103 449 R HA -0.131 4.211 4.340 0.003 0.000 0.242 449 R C 1.472 177.681 176.300 -0.153 0.000 1.142 449 R CA 1.585 57.604 56.100 -0.134 0.000 0.960 449 R CB -0.685 29.564 30.300 -0.084 0.000 0.858 449 R HN 0.437 nan 8.270 nan 0.000 0.439 450 L N 0.319 121.469 121.223 -0.120 0.000 2.456 450 L HA -0.078 4.263 4.340 0.003 0.000 0.224 450 L C 1.212 177.906 176.870 -0.293 0.000 1.148 450 L CA 0.925 55.703 54.840 -0.104 0.000 0.825 450 L CB -0.007 42.053 42.059 0.001 0.000 0.937 450 L HN 0.054 nan 8.230 nan 0.000 0.450 451 K N -0.512 119.611 120.400 -0.462 0.000 2.592 451 K HA 0.308 4.630 4.320 0.003 0.000 0.203 451 K C 1.382 177.527 176.600 -0.760 0.000 1.070 451 K CA -0.033 55.804 56.287 -0.750 0.000 1.062 451 K CB 0.721 32.517 32.500 -1.172 0.000 0.814 451 K HN 0.189 nan 8.250 nan 0.000 0.502 452 I N 1.769 121.969 120.570 -0.617 0.000 2.163 452 I HA -0.226 3.946 4.170 0.003 0.000 0.243 452 I C -0.857 174.867 176.117 -0.655 0.000 1.085 452 I CA 1.515 62.451 61.300 -0.607 0.000 1.347 452 I CB -1.070 36.668 38.000 -0.436 0.000 1.044 452 I HN 0.042 nan 8.210 nan 0.000 0.408 453 P HA -0.174 nan 4.420 nan 0.000 0.216 453 P C 1.262 178.247 177.300 -0.525 0.000 1.153 453 P CA 1.432 64.131 63.100 -0.669 0.000 0.858 453 P CB 0.038 31.259 31.700 -0.798 0.000 0.789 454 E N -1.217 118.651 120.200 -0.553 0.000 2.106 454 E HA -0.127 4.225 4.350 0.003 0.000 0.192 454 E C 2.113 178.499 176.600 -0.356 0.000 0.984 454 E CA 0.992 57.129 56.400 -0.438 0.000 0.806 454 E CB -1.428 27.940 29.700 -0.553 0.000 0.750 454 E HN 0.226 nan 8.360 nan 0.000 0.458 455 C N 0.246 119.263 119.300 -0.471 0.000 2.429 455 C HA -0.043 4.419 4.460 0.003 0.000 0.277 455 C C 2.530 177.365 174.990 -0.259 0.000 1.262 455 C CA 0.314 59.108 59.018 -0.374 0.000 1.733 455 C CB -0.817 26.425 27.740 -0.829 0.000 2.010 455 C HN 0.379 nan 8.230 nan 0.000 0.483 456 I N 0.369 120.705 120.570 -0.391 0.000 2.163 456 I HA -0.220 3.952 4.170 0.003 0.000 0.240 456 I C 2.492 178.287 176.117 -0.536 0.000 1.081 456 I CA 1.720 62.796 61.300 -0.375 0.000 1.353 456 I CB -0.361 37.399 38.000 -0.400 0.000 1.054 456 I HN 0.326 nan 8.210 nan 0.000 0.407 457 M N -0.186 119.090 119.600 -0.539 0.000 2.388 457 M HA 0.027 4.509 4.480 0.003 0.000 0.265 457 M C 2.079 178.186 176.300 -0.321 0.000 1.088 457 M CA 1.421 56.336 55.300 -0.643 0.000 1.134 457 M CB -0.368 32.050 32.600 -0.304 0.000 1.384 457 M HN 0.287 nan 8.290 nan 0.000 0.447 458 G N -0.910 107.778 108.800 -0.186 0.000 2.719 458 G HA2 0.276 4.238 3.960 0.003 0.000 0.211 458 G HA3 0.276 4.238 3.960 0.003 0.000 0.211 458 G C 1.190 176.102 174.900 0.020 0.000 1.140 458 G CA 0.526 45.599 45.100 -0.046 0.000 0.790 458 G HN 0.563 nan 8.290 nan 0.000 0.529 459 G N -0.554 108.270 108.800 0.041 0.000 2.155 459 G HA2 -0.276 3.686 3.960 0.003 0.000 0.257 459 G HA3 -0.276 3.686 3.960 0.003 0.000 0.257 459 G C 0.142 175.147 174.900 0.176 0.000 0.983 459 G CA 1.035 46.215 45.100 0.132 0.000 0.676 459 G HN 0.834 nan 8.290 nan 0.000 0.528 460 K N -1.593 118.974 120.400 0.278 0.000 2.587 460 K HA 0.712 5.034 4.320 0.003 0.000 0.276 460 K C -1.973 174.932 176.600 0.508 0.000 0.956 460 K CA -0.993 55.486 56.287 0.320 0.000 0.857 460 K CB 1.446 34.038 32.500 0.154 0.000 1.431 460 K HN 0.416 nan 8.250 nan 0.000 0.420 461 F N 1.010 121.166 119.950 0.343 0.000 2.769 461 F HA 0.348 4.876 4.527 0.002 0.000 0.313 461 F C -1.891 174.204 175.800 0.493 0.000 1.146 461 F CA -0.466 57.750 58.000 0.360 0.000 0.934 461 F CB 1.930 41.107 39.000 0.295 0.000 1.283 461 F HN 0.416 nan 8.300 nan 0.000 0.443 462 Q N 3.104 122.795 119.800 -0.182 0.000 2.315 462 Q HA 0.525 4.866 4.340 0.003 0.000 0.273 462 Q C -1.927 174.077 176.000 0.006 0.000 1.053 462 Q CA -0.397 55.380 55.803 -0.042 0.000 0.817 462 Q CB 2.944 31.622 28.738 -0.101 0.000 1.326 462 Q HN 0.788 nan 8.270 nan 0.000 0.423 463 W N 0.832 122.151 121.300 0.032 0.000 2.874 463 W HA 0.720 5.382 4.660 0.002 0.000 0.403 463 W C -1.549 175.161 176.519 0.317 0.000 1.144 463 W CA -0.759 56.681 57.345 0.158 0.000 1.175 463 W CB 0.408 30.057 29.460 0.315 0.000 1.483 463 W HN 0.330 nan 8.180 nan 0.000 0.591 464 S N 1.235 117.261 115.700 0.543 0.000 2.454 464 S HA 0.743 5.215 4.470 0.003 0.000 0.306 464 S C 0.083 175.146 174.600 0.772 0.000 1.100 464 S CA 0.178 58.689 58.200 0.518 0.000 1.087 464 S CB 0.857 64.331 63.200 0.457 0.000 1.019 464 S HN 1.636 nan 8.310 nan 0.000 0.480 465 G N 2.064 111.339 108.800 0.792 0.000 2.755 465 G HA2 -0.152 3.809 3.960 0.003 0.000 0.686 465 G HA3 -0.152 3.809 3.960 0.003 0.000 0.686 465 G C -0.841 174.362 174.900 0.505 0.000 1.427 465 G CA -0.676 44.863 45.100 0.732 0.000 0.873 465 G HN 0.746 nan 8.290 nan 0.000 0.580 466 K N 1.287 121.802 120.400 0.192 0.000 2.483 466 K HA 0.579 4.900 4.320 0.003 0.000 0.256 466 K C 1.321 177.925 176.600 0.006 0.000 0.961 466 K CA 0.527 56.724 56.287 -0.149 0.000 0.873 466 K CB 0.558 32.685 32.500 -0.622 0.000 1.107 466 K HN 2.414 nan 8.250 nan 0.000 0.432 467 G N 3.316 112.181 108.800 0.109 0.000 2.652 467 G HA2 -0.337 3.624 3.960 0.003 0.000 0.318 467 G HA3 -0.337 3.624 3.960 0.003 0.000 0.318 467 G C -0.477 174.599 174.900 0.293 0.000 1.295 467 G CA 0.117 45.314 45.100 0.162 0.000 0.999 467 G HN 0.536 nan 8.290 nan 0.000 0.548 468 F N 2.369 122.299 119.950 -0.034 0.000 2.434 468 F HA 0.561 5.089 4.527 0.002 0.000 0.358 468 F C 1.214 177.023 175.800 0.015 0.000 1.136 468 F CA -0.860 57.069 58.000 -0.119 0.000 1.157 468 F CB 0.505 39.396 39.000 -0.182 0.000 1.167 468 F HN 0.707 nan 8.300 nan 0.000 0.539 469 A N 2.798 125.794 122.820 0.293 0.000 3.126 469 A HA 0.494 4.816 4.320 0.003 0.000 0.268 469 A C 1.482 179.102 177.584 0.059 0.000 1.605 469 A CA 0.111 52.266 52.037 0.196 0.000 1.305 469 A CB -0.882 18.205 19.000 0.145 0.000 1.160 469 A HN 0.832 nan 8.150 nan 0.000 0.609 470 G N -0.261 108.596 108.800 0.095 0.000 3.042 470 G HA2 0.250 4.211 3.960 0.003 0.000 0.212 470 G HA3 0.250 4.211 3.960 0.003 0.000 0.212 470 G C 1.110 176.042 174.900 0.052 0.000 1.166 470 G CA 0.752 45.865 45.100 0.022 0.000 0.767 470 G HN 0.674 nan 8.290 nan 0.000 0.546 471 G N -0.163 108.677 108.800 0.067 0.000 2.421 471 G HA2 0.095 4.057 3.960 0.003 0.000 0.216 471 G HA3 0.095 4.057 3.960 0.003 0.000 0.216 471 G C 0.325 175.034 174.900 -0.318 0.000 1.171 471 G CA 1.102 46.206 45.100 0.006 0.000 0.775 471 G HN 0.468 nan 8.290 nan 0.000 0.543 472 D N -3.072 116.878 120.400 -0.750 0.000 2.622 472 D HA 0.271 4.913 4.640 0.003 0.000 0.255 472 D C 1.272 177.333 176.300 -0.400 0.000 1.246 472 D CA -0.775 52.908 54.000 -0.528 0.000 0.795 472 D CB 0.537 40.988 40.800 -0.582 0.000 1.369 472 D HN -0.094 nan 8.370 nan 0.000 0.425 473 I N 0.329 120.754 120.570 -0.242 0.000 2.194 473 I HA -0.241 3.930 4.170 0.003 0.000 0.246 473 I C 1.614 177.616 176.117 -0.193 0.000 1.093 473 I CA 1.202 62.347 61.300 -0.257 0.000 1.355 473 I CB -0.177 37.717 38.000 -0.177 0.000 1.046 473 I HN 0.224 nan 8.210 nan 0.000 0.413 474 S N -1.342 114.319 115.700 -0.064 0.000 2.593 474 S HA -0.007 4.465 4.470 0.003 0.000 0.217 474 S C 1.533 176.217 174.600 0.139 0.000 0.966 474 S CA -0.008 58.216 58.200 0.041 0.000 0.914 474 S CB -0.438 62.804 63.200 0.069 0.000 0.776 474 S HN 0.506 nan 8.310 nan 0.000 0.523 475 H N 2.176 121.247 119.070 0.002 0.000 2.422 475 H HA -0.163 4.395 4.556 0.002 0.000 0.298 475 H C 2.399 177.799 175.328 0.121 0.000 1.098 475 H CA 1.437 57.519 56.048 0.058 0.000 1.315 475 H CB -0.004 29.784 29.762 0.044 0.000 1.382 475 H HN 0.606 nan 8.280 nan 0.000 0.523 476 Q N 1.032 120.939 119.800 0.177 0.000 2.437 476 Q HA -0.082 4.260 4.340 0.003 0.000 0.210 476 Q C 1.658 177.824 176.000 0.277 0.000 0.972 476 Q CA 0.934 56.864 55.803 0.212 0.000 0.903 476 Q CB -0.116 28.614 28.738 -0.013 0.000 0.967 476 Q HN 0.513 nan 8.270 nan 0.000 0.486 477 L N 0.108 121.379 121.223 0.080 0.000 2.509 477 L HA 0.113 4.455 4.340 0.003 0.000 0.222 477 L C 1.394 178.239 176.870 -0.042 0.000 1.123 477 L CA -0.251 54.480 54.840 -0.182 0.000 0.856 477 L CB -0.433 41.286 42.059 -0.567 0.000 0.985 477 L HN 0.365 nan 8.230 nan 0.000 0.456 478 H N 2.155 121.236 119.070 0.018 0.000 2.897 478 H HA 0.049 4.606 4.556 0.003 0.000 0.347 478 H C -0.281 174.970 175.328 -0.129 0.000 1.068 478 H CA 0.366 56.363 56.048 -0.085 0.000 1.426 478 H CB 0.815 30.514 29.762 -0.105 0.000 1.410 478 H HN 0.093 nan 8.280 nan 0.000 0.597 479 Q N 4.414 123.822 119.800 -0.654 0.000 2.241 479 Q HA 0.227 4.568 4.340 0.003 0.000 0.254 479 Q C -0.949 174.653 176.000 -0.664 0.000 0.917 479 Q CA -0.362 55.189 55.803 -0.421 0.000 0.919 479 Q CB 1.379 29.958 28.738 -0.265 0.000 1.237 479 Q HN 0.504 nan 8.270 nan 0.000 0.434 480 Y N -0.156 119.866 120.300 -0.463 0.000 2.576 480 Y HA 0.402 4.953 4.550 0.002 0.000 0.346 480 Y C 0.288 175.617 175.900 -0.952 0.000 1.018 480 Y CA -0.967 56.715 58.100 -0.697 0.000 1.050 480 Y CB 1.927 39.813 38.460 -0.957 0.000 1.280 480 Y HN 0.523 nan 8.280 nan 0.000 0.474 481 E N 0.409 120.312 120.200 -0.494 0.000 2.408 481 E HA 0.524 4.876 4.350 0.003 0.000 0.275 481 E C -2.216 174.467 176.600 0.139 0.000 0.935 481 E CA -1.131 55.145 56.400 -0.207 0.000 0.775 481 E CB 3.156 32.822 29.700 -0.057 0.000 1.277 481 E HN 0.572 nan 8.360 nan 0.000 0.455 482 Y N 1.504 121.973 120.300 0.281 0.000 2.386 482 Y HA 0.405 4.956 4.550 0.002 0.000 0.334 482 Y C -2.849 173.174 175.900 0.205 0.000 1.002 482 Y CA -2.303 55.987 58.100 0.318 0.000 1.068 482 Y CB 2.249 40.977 38.460 0.448 0.000 1.203 482 Y HN 0.401 nan 8.280 nan 0.000 0.443 483 P HA 0.240 nan 4.420 nan 0.000 0.275 483 P C -0.735 176.554 177.300 -0.018 0.000 1.228 483 P CA -0.091 62.689 63.100 -0.533 0.000 0.786 483 P CB 1.197 32.616 31.700 -0.468 0.000 0.927 484 A N 4.640 127.563 122.820 0.171 0.000 2.445 484 A HA 0.328 4.649 4.320 0.003 0.000 0.242 484 A C -2.036 175.690 177.584 0.237 0.000 1.075 484 A CA -1.283 50.901 52.037 0.245 0.000 0.777 484 A CB -1.503 17.700 19.000 0.337 0.000 1.013 484 A HN 0.409 nan 8.150 nan 0.000 0.493 485 P HA 0.163 nan 4.420 nan 0.000 0.258 485 P C 1.082 178.380 177.300 -0.003 0.000 1.172 485 P CA 2.142 65.282 63.100 0.067 0.000 0.762 485 P CB 0.329 32.058 31.700 0.048 0.000 0.764 486 G N 1.789 110.551 108.800 -0.062 0.000 2.268 486 G HA2 -0.281 3.681 3.960 0.003 0.000 0.240 486 G HA3 -0.281 3.681 3.960 0.003 0.000 0.240 486 G C -0.008 174.741 174.900 -0.251 0.000 1.010 486 G CA -0.380 44.605 45.100 -0.192 0.000 0.618 486 G HN 0.449 nan 8.290 nan 0.000 0.516 487 Y N 1.165 121.487 120.300 0.038 0.000 2.334 487 Y HA 0.629 5.181 4.550 0.002 0.000 0.325 487 Y C 1.099 177.020 175.900 0.037 0.000 1.308 487 Y CA 0.253 58.385 58.100 0.053 0.000 1.389 487 Y CB 1.360 39.865 38.460 0.075 0.000 1.328 487 Y HN 0.196 nan 8.280 nan 0.000 0.532 488 S N 0.786 116.645 115.700 0.264 0.000 2.617 488 S HA 0.369 4.841 4.470 0.003 0.000 0.283 488 S C -0.514 174.148 174.600 0.104 0.000 1.189 488 S CA -0.930 57.364 58.200 0.157 0.000 1.036 488 S CB 0.485 63.812 63.200 0.211 0.000 1.014 488 S HN 0.556 nan 8.310 nan 0.000 0.522 489 K N 1.928 122.332 120.400 0.008 0.000 2.180 489 K HA 0.267 4.588 4.320 0.003 0.000 0.251 489 K C -0.024 176.636 176.600 0.099 0.000 1.014 489 K CA -0.581 55.725 56.287 0.031 0.000 0.913 489 K CB 0.223 32.706 32.500 -0.029 0.000 1.008 489 K HN 0.499 nan 8.250 nan 0.000 0.490 490 I N 2.604 123.288 120.570 0.189 0.000 2.588 490 I HA -0.052 4.120 4.170 0.003 0.000 0.283 490 I C 1.158 177.294 176.117 0.032 0.000 1.119 490 I CA 0.644 61.998 61.300 0.090 0.000 1.419 490 I CB 0.604 38.604 38.000 0.000 0.000 1.394 490 I HN 0.599 nan 8.210 nan 0.000 0.562 491 K N 4.814 125.246 120.400 0.054 0.000 2.474 491 K HA 0.328 4.649 4.320 0.003 0.000 0.202 491 K C 0.129 176.840 176.600 0.185 0.000 1.248 491 K CA 0.343 56.668 56.287 0.063 0.000 0.946 491 K CB 1.095 33.591 32.500 -0.006 0.000 1.102 491 K HN 0.580 nan 8.250 nan 0.000 0.541 492 M N -0.033 119.705 119.600 0.230 0.000 2.518 492 M HA 0.428 4.910 4.480 0.003 0.000 0.300 492 M C -1.840 174.677 176.300 0.361 0.000 1.175 492 M CA -0.745 54.750 55.300 0.325 0.000 0.890 492 M CB 2.405 35.242 32.600 0.396 0.000 1.710 492 M HN -0.029 nan 8.290 nan 0.000 0.453 493 F N 4.762 124.800 119.950 0.147 0.000 2.496 493 F HA 0.400 4.928 4.527 0.002 0.000 0.341 493 F C -1.784 174.129 175.800 0.188 0.000 1.134 493 F CA -0.678 57.418 58.000 0.160 0.000 0.968 493 F CB 1.181 40.239 39.000 0.097 0.000 1.205 493 F HN 0.694 nan 8.300 nan 0.000 0.436 494 W N 9.109 130.651 121.300 0.403 0.000 2.295 494 W HA 0.351 5.013 4.660 0.002 0.000 0.333 494 W C -1.154 175.403 176.519 0.063 0.000 0.990 494 W CA -1.008 56.425 57.345 0.146 0.000 1.453 494 W CB 0.935 30.523 29.460 0.214 0.000 1.263 494 W HN 0.509 nan 8.180 nan 0.000 0.380 495 K N 4.350 124.815 120.400 0.109 0.000 2.143 495 K HA 0.131 4.452 4.320 0.003 0.000 0.272 495 K C -1.351 175.405 176.600 0.259 0.000 1.001 495 K CA -0.713 55.554 56.287 -0.034 0.000 0.915 495 K CB 1.899 34.147 32.500 -0.421 0.000 1.047 495 K HN 0.318 nan 8.250 nan 0.000 0.458 496 Y N 1.660 121.999 120.300 0.066 0.000 2.464 496 Y HA 0.338 4.889 4.550 0.002 0.000 0.326 496 Y C 0.187 176.043 175.900 -0.073 0.000 0.969 496 Y CA 0.446 58.575 58.100 0.048 0.000 1.270 496 Y CB 0.832 39.277 38.460 -0.026 0.000 1.103 496 Y HN 0.927 nan 8.280 nan 0.000 0.491 497 G N 2.858 111.585 108.800 -0.121 0.000 2.757 497 G HA2 0.212 4.174 3.960 0.003 0.000 0.638 497 G HA3 0.212 4.174 3.960 0.003 0.000 0.638 497 G C -0.114 174.680 174.900 -0.177 0.000 1.344 497 G CA -0.359 44.662 45.100 -0.132 0.000 0.855 497 G HN 1.495 nan 8.290 nan 0.000 0.537 498 G N -1.086 107.596 108.800 -0.197 0.000 4.775 498 G HA2 0.709 4.670 3.960 0.003 0.000 0.222 498 G HA3 0.709 4.670 3.960 0.003 0.000 0.222 498 G C -1.374 173.387 174.900 -0.231 0.000 0.974 498 G CA 0.730 45.682 45.100 -0.245 0.000 0.614 498 G HN 0.775 nan 8.290 nan 0.000 0.427 499 P HA 0.084 nan 4.420 nan 0.000 0.275 499 P C 0.799 177.995 177.300 -0.173 0.000 1.310 499 P CA 0.193 63.178 63.100 -0.192 0.000 0.904 499 P CB 0.263 31.879 31.700 -0.140 0.000 1.381 500 H N 0.170 119.067 119.070 -0.289 0.000 2.492 500 H HA -0.038 4.520 4.556 0.002 0.000 0.296 500 H C 1.848 176.843 175.328 -0.554 0.000 1.095 500 H CA 0.479 56.232 56.048 -0.491 0.000 1.281 500 H CB -0.301 29.080 29.762 -0.636 0.000 1.374 500 H HN 0.109 nan 8.280 nan 0.000 0.545 501 L N -0.482 120.568 121.223 -0.289 0.000 2.201 501 L HA -0.060 4.281 4.340 0.003 0.000 0.212 501 L C 2.503 179.206 176.870 -0.278 0.000 1.105 501 L CA 0.975 55.613 54.840 -0.337 0.000 0.775 501 L CB 0.035 41.826 42.059 -0.446 0.000 0.913 501 L HN 0.326 nan 8.230 nan 0.000 0.440 502 G N -1.762 106.892 108.800 -0.244 0.000 3.044 502 G HA2 -0.034 3.927 3.960 0.003 0.000 0.223 502 G HA3 -0.034 3.927 3.960 0.003 0.000 0.223 502 G C 1.368 176.132 174.900 -0.226 0.000 1.123 502 G CA 0.792 45.749 45.100 -0.239 0.000 0.765 502 G HN 0.373 nan 8.290 nan 0.000 0.546 503 T N -3.225 111.187 114.554 -0.236 0.000 2.959 503 T HA 0.364 4.716 4.350 0.003 0.000 0.254 503 T C 1.442 175.978 174.700 -0.274 0.000 1.003 503 T CA -0.208 61.749 62.100 -0.239 0.000 0.950 503 T CB 0.281 69.007 68.868 -0.238 0.000 1.090 503 T HN -0.103 nan 8.240 nan 0.000 0.503 504 M N 2.995 122.371 119.600 -0.373 0.000 2.277 504 M HA 0.448 4.930 4.480 0.003 0.000 0.210 504 M C 0.670 176.840 176.300 -0.216 0.000 0.951 504 M CA -0.031 55.038 55.300 -0.385 0.000 1.743 504 M CB -0.171 31.979 32.600 -0.749 0.000 1.103 504 M HN 0.354 nan 8.290 nan 0.000 0.856 505 T N -2.321 112.163 114.554 -0.118 0.000 2.885 505 T HA 0.700 5.051 4.350 0.003 0.000 0.285 505 T C 0.119 174.810 174.700 -0.015 0.000 1.019 505 T CA -0.350 61.719 62.100 -0.051 0.000 1.010 505 T CB 1.447 70.302 68.868 -0.021 0.000 1.022 505 T HN 0.884 nan 8.240 nan 0.000 0.466 506 A N 1.870 124.664 122.820 -0.043 0.000 2.462 506 A HA -0.192 4.130 4.320 0.003 0.000 0.294 506 A C 1.632 179.204 177.584 -0.021 0.000 1.461 506 A CA 1.227 53.234 52.037 -0.050 0.000 0.765 506 A CB -2.562 16.407 19.000 -0.051 0.000 1.071 506 A HN 1.936 nan 8.150 nan 0.000 0.401 507 T N -1.800 112.735 114.554 -0.032 0.000 2.969 507 T HA -0.210 4.141 4.350 0.003 0.000 0.271 507 T C 1.441 176.136 174.700 -0.008 0.000 1.127 507 T CA 1.417 63.524 62.100 0.011 0.000 1.102 507 T CB -0.444 68.328 68.868 -0.160 0.000 0.855 507 T HN 0.614 nan 8.240 nan 0.000 0.536 508 N N 2.227 120.898 118.700 -0.049 0.000 2.272 508 N HA -0.122 4.620 4.740 0.003 0.000 0.185 508 N C 2.096 177.585 175.510 -0.034 0.000 1.014 508 N CA 1.488 54.517 53.050 -0.035 0.000 0.870 508 N CB -0.365 38.113 38.487 -0.014 0.000 0.975 508 N HN 0.780 nan 8.380 nan 0.000 0.433 509 R N -0.596 119.871 120.500 -0.056 0.000 2.148 509 R HA -0.092 4.249 4.340 0.003 0.000 0.227 509 R C 1.312 177.465 176.300 -0.244 0.000 1.103 509 R CA 1.003 57.013 56.100 -0.151 0.000 0.983 509 R CB -0.764 29.401 30.300 -0.225 0.000 0.874 509 R HN 0.240 nan 8.270 nan 0.000 0.451 510 Y N 1.405 121.567 120.300 -0.230 0.000 2.314 510 Y HA 0.037 4.588 4.550 0.003 0.000 0.293 510 Y C 2.790 178.494 175.900 -0.326 0.000 1.129 510 Y CA 1.170 59.104 58.100 -0.276 0.000 1.201 510 Y CB -0.160 38.171 38.460 -0.215 0.000 0.999 510 Y HN 0.238 nan 8.280 nan 0.000 0.541 511 A N 0.200 122.925 122.820 -0.158 0.000 1.897 511 A HA -0.143 4.179 4.320 0.003 0.000 0.215 511 A C 2.134 179.648 177.584 -0.117 0.000 1.181 511 A CA 1.382 53.252 52.037 -0.277 0.000 0.620 511 A CB -0.365 18.583 19.000 -0.087 0.000 0.821 511 A HN 0.346 nan 8.150 nan 0.000 0.443 512 K N -0.093 120.273 120.400 -0.056 0.000 2.147 512 K HA -0.147 4.174 4.320 0.003 0.000 0.205 512 K C 2.130 178.707 176.600 -0.038 0.000 1.049 512 K CA 1.678 57.963 56.287 -0.003 0.000 0.936 512 K CB -0.430 32.064 32.500 -0.010 0.000 0.722 512 K HN 0.809 nan 8.250 nan 0.000 0.446 513 M N -1.188 118.303 119.600 -0.181 0.000 2.279 513 M HA -0.137 4.345 4.480 0.003 0.000 0.264 513 M C 1.333 177.536 176.300 -0.161 0.000 1.062 513 M CA 1.625 56.783 55.300 -0.235 0.000 1.099 513 M CB -0.657 31.682 32.600 -0.435 0.000 1.394 513 M HN -0.010 nan 8.290 nan 0.000 0.426 514 Y N 2.315 122.568 120.300 -0.078 0.000 2.333 514 Y HA -0.129 4.422 4.550 0.002 0.000 0.290 514 Y C 2.676 178.635 175.900 0.098 0.000 1.144 514 Y CA 1.807 59.906 58.100 -0.001 0.000 1.228 514 Y CB -0.411 37.993 38.460 -0.093 0.000 0.985 514 Y HN 0.528 nan 8.280 nan 0.000 0.542 515 T N -3.172 111.528 114.554 0.244 0.000 3.107 515 T HA -0.042 4.309 4.350 0.003 0.000 0.249 515 T C 0.487 175.279 174.700 0.154 0.000 1.096 515 T CA -0.133 62.088 62.100 0.201 0.000 1.012 515 T CB -0.462 68.513 68.868 0.178 0.000 0.977 515 T HN 0.229 nan 8.240 nan 0.000 0.527 516 H N 3.188 122.296 119.070 0.063 0.000 2.886 516 H HA 0.046 4.603 4.556 0.002 0.000 0.329 516 H C 0.579 175.946 175.328 0.065 0.000 1.044 516 H CA 0.535 56.606 56.048 0.039 0.000 1.456 516 H CB 1.014 30.772 29.762 -0.007 0.000 1.464 516 H HN 0.340 nan 8.280 nan 0.000 0.573 517 D N 2.119 122.370 120.400 -0.247 0.000 2.378 517 D HA -0.170 4.472 4.640 0.003 0.000 0.222 517 D C 1.609 177.945 176.300 0.059 0.000 0.980 517 D CA 0.874 54.838 54.000 -0.059 0.000 0.907 517 D CB -0.189 40.557 40.800 -0.090 0.000 0.899 517 D HN 0.419 nan 8.370 nan 0.000 0.527 518 S N -0.157 115.676 115.700 0.222 0.000 2.428 518 S HA -0.043 4.428 4.470 0.003 0.000 0.230 518 S C 1.162 175.876 174.600 0.190 0.000 1.014 518 S CA -0.231 58.124 58.200 0.258 0.000 0.957 518 S CB -0.594 62.830 63.200 0.375 0.000 0.784 518 S HN 0.266 nan 8.310 nan 0.000 0.499 519 L N 2.551 123.903 121.223 0.215 0.000 2.454 519 L HA 0.223 4.565 4.340 0.003 0.000 0.284 519 L C 1.093 178.099 176.870 0.226 0.000 1.139 519 L CA -0.140 54.816 54.840 0.194 0.000 0.911 519 L CB 0.507 42.683 42.059 0.194 0.000 1.262 519 L HN 0.407 nan 8.230 nan 0.000 0.453 520 E N 3.089 123.435 120.200 0.244 0.000 2.216 520 E HA -0.042 4.310 4.350 0.003 0.000 0.192 520 E C -0.352 176.517 176.600 0.449 0.000 0.988 520 E CA 0.741 57.325 56.400 0.306 0.000 0.834 520 E CB 0.402 30.266 29.700 0.273 0.000 0.772 520 E HN 0.312 nan 8.360 nan 0.000 0.479 521 F N 0.113 120.165 119.950 0.170 0.000 2.635 521 F HA 0.317 4.846 4.527 0.002 0.000 0.314 521 F C -1.748 174.097 175.800 0.074 0.000 1.119 521 F CA -1.212 56.836 58.000 0.080 0.000 1.000 521 F CB 1.590 40.666 39.000 0.127 0.000 1.278 521 F HN -0.411 nan 8.300 nan 0.000 0.446 522 V N 5.965 125.513 119.914 -0.611 0.000 2.525 522 V HA 0.649 4.770 4.120 0.003 0.000 0.299 522 V C -1.057 174.521 176.094 -0.860 0.000 1.034 522 V CA -0.810 61.200 62.300 -0.483 0.000 0.863 522 V CB 1.694 33.447 31.823 -0.117 0.000 0.999 522 V HN 0.617 nan 8.190 nan 0.000 0.423 523 V N 3.188 122.666 119.914 -0.728 0.000 2.555 523 V HA 0.652 4.773 4.120 0.003 0.000 0.302 523 V C -0.009 175.842 176.094 -0.405 0.000 1.038 523 V CA -0.417 61.476 62.300 -0.677 0.000 0.887 523 V CB 2.107 33.406 31.823 -0.873 0.000 0.991 523 V HN 0.830 nan 8.190 nan 0.000 0.434 524 S N 3.483 119.000 115.700 -0.306 0.000 2.596 524 S HA 0.430 4.901 4.470 0.003 0.000 0.318 524 S C -0.668 173.857 174.600 -0.126 0.000 1.097 524 S CA -0.548 57.535 58.200 -0.195 0.000 1.080 524 S CB 1.138 64.199 63.200 -0.232 0.000 0.991 524 S HN 0.825 nan 8.310 nan 0.000 0.471 525 Q N 3.897 123.694 119.800 -0.005 0.000 2.466 525 Q HA 0.582 4.924 4.340 0.003 0.000 0.242 525 Q C -1.010 174.865 176.000 -0.209 0.000 1.046 525 Q CA -0.235 55.565 55.803 -0.004 0.000 0.841 525 Q CB 0.509 29.408 28.738 0.269 0.000 1.193 525 Q HN 0.682 nan 8.270 nan 0.000 0.508 526 S N 2.709 118.278 115.700 -0.217 0.000 2.732 526 S HA 0.510 4.981 4.470 0.003 0.000 0.293 526 S C 0.546 174.975 174.600 -0.285 0.000 1.159 526 S CA -0.722 57.317 58.200 -0.268 0.000 0.847 526 S CB 1.008 64.088 63.200 -0.199 0.000 1.169 526 S HN 0.666 nan 8.310 nan 0.000 0.501 527 I N -0.580 119.778 120.570 -0.354 0.000 2.729 527 I HA 0.192 4.364 4.170 0.003 0.000 0.256 527 I C -0.090 175.640 176.117 -0.645 0.000 1.115 527 I CA 0.594 61.513 61.300 -0.635 0.000 1.446 527 I CB 0.259 37.568 38.000 -1.151 0.000 1.176 527 I HN 0.318 nan 8.210 nan 0.000 0.446 528 W N 0.117 121.359 121.300 -0.097 0.000 2.627 528 W HA 0.286 4.948 4.660 0.002 0.000 0.339 528 W C -0.767 175.704 176.519 -0.080 0.000 1.058 528 W CA -1.015 56.291 57.345 -0.064 0.000 1.223 528 W CB 1.241 30.654 29.460 -0.078 0.000 1.389 528 W HN -0.197 nan 8.180 nan 0.000 0.541 529 F N 4.142 124.089 119.950 -0.005 0.000 2.515 529 F HA 0.151 4.680 4.527 0.003 0.000 0.353 529 F C 0.301 175.967 175.800 -0.223 0.000 1.213 529 F CA 0.162 57.991 58.000 -0.285 0.000 1.194 529 F CB -0.270 38.344 39.000 -0.643 0.000 1.488 529 F HN 0.329 nan 8.300 nan 0.000 0.619 530 E N 2.158 122.117 120.200 -0.402 0.000 2.449 530 E HA 0.641 4.993 4.350 0.003 0.000 0.278 530 E C 0.486 176.909 176.600 -0.295 0.000 1.059 530 E CA -0.830 55.383 56.400 -0.313 0.000 0.854 530 E CB 0.533 30.158 29.700 -0.126 0.000 1.465 530 E HN 0.549 nan 8.360 nan 0.000 0.462 531 G N 1.293 109.989 108.800 -0.173 0.000 2.672 531 G HA2 -0.447 3.514 3.960 0.003 0.000 0.332 531 G HA3 -0.447 3.514 3.960 0.003 0.000 0.332 531 G C 0.677 175.541 174.900 -0.060 0.000 1.213 531 G CA 0.942 45.984 45.100 -0.097 0.000 0.980 531 G HN 0.694 nan 8.290 nan 0.000 0.548 532 E N 0.382 120.526 120.200 -0.094 0.000 2.385 532 E HA 0.225 4.577 4.350 0.003 0.000 0.194 532 E C 2.640 179.160 176.600 -0.133 0.000 1.013 532 E CA 0.512 56.906 56.400 -0.010 0.000 0.866 532 E CB 0.131 29.782 29.700 -0.080 0.000 0.832 532 E HN 0.330 nan 8.360 nan 0.000 0.500 533 V N 1.672 121.402 119.914 -0.306 0.000 2.370 533 V HA -0.214 3.908 4.120 0.003 0.000 0.252 533 V C -0.990 174.790 176.094 -0.523 0.000 1.068 533 V CA 1.740 63.781 62.300 -0.432 0.000 1.061 533 V CB -1.392 30.114 31.823 -0.527 0.000 0.656 533 V HN 0.205 nan 8.190 nan 0.000 0.455 534 P HA 0.005 nan 4.420 nan 0.000 0.252 534 P C 0.733 177.807 177.300 -0.377 0.000 1.265 534 P CA 1.003 63.769 63.100 -0.556 0.000 0.775 534 P CB -0.286 30.986 31.700 -0.713 0.000 1.128 535 F N -1.200 118.552 119.950 -0.330 0.000 2.720 535 F HA 0.322 4.851 4.527 0.002 0.000 0.301 535 F C 1.502 177.112 175.800 -0.317 0.000 1.103 535 F CA -0.384 57.372 58.000 -0.408 0.000 1.291 535 F CB -0.192 38.190 39.000 -1.030 0.000 1.086 535 F HN -0.213 nan 8.300 nan 0.000 0.592 536 A N 0.352 123.116 122.820 -0.093 0.000 2.386 536 A HA 0.156 4.478 4.320 0.003 0.000 0.248 536 A C 0.876 178.447 177.584 -0.021 0.000 1.082 536 A CA -0.184 51.781 52.037 -0.120 0.000 0.789 536 A CB 0.206 19.084 19.000 -0.202 0.000 1.025 536 A HN 0.202 nan 8.150 nan 0.000 0.490 537 D N -0.224 120.028 120.400 -0.246 0.000 2.216 537 D HA 0.099 4.741 4.640 0.003 0.000 0.208 537 D C 0.183 176.415 176.300 -0.114 0.000 0.960 537 D CA 1.198 54.995 54.000 -0.337 0.000 0.861 537 D CB 0.195 40.405 40.800 -0.984 0.000 0.985 537 D HN 0.318 nan 8.370 nan 0.000 0.493 538 I N 1.372 121.832 120.570 -0.183 0.000 2.533 538 I HA 0.333 4.505 4.170 0.003 0.000 0.290 538 I C -0.486 175.541 176.117 -0.149 0.000 1.056 538 I CA -0.564 60.697 61.300 -0.065 0.000 1.057 538 I CB 2.344 40.350 38.000 0.010 0.000 1.240 538 I HN -0.240 nan 8.210 nan 0.000 0.423 539 I N 6.496 126.992 120.570 -0.124 0.000 2.406 539 I HA 0.439 4.610 4.170 0.003 0.000 0.290 539 I C -0.639 175.348 176.117 -0.216 0.000 0.999 539 I CA -0.630 60.557 61.300 -0.189 0.000 1.124 539 I CB 2.006 39.866 38.000 -0.233 0.000 1.289 539 I HN 0.227 nan 8.210 nan 0.000 0.441 540 L N 7.729 128.837 121.223 -0.193 0.000 2.325 540 L HA 0.489 4.830 4.340 0.003 0.000 0.281 540 L C -2.550 174.255 176.870 -0.109 0.000 1.004 540 L CA -1.925 52.781 54.840 -0.223 0.000 0.823 540 L CB 1.625 43.685 42.059 0.001 0.000 1.236 540 L HN 0.256 nan 8.230 nan 0.000 0.415 541 P HA 0.231 nan 4.420 nan 0.000 0.280 541 P C -0.668 176.699 177.300 0.112 0.000 1.300 541 P CA -0.082 63.013 63.100 -0.008 0.000 0.785 541 P CB 1.205 32.901 31.700 -0.008 0.000 0.874 542 A N 3.273 126.057 122.820 -0.060 0.000 2.269 542 A HA 0.675 4.997 4.320 0.003 0.000 0.319 542 A C 0.418 177.907 177.584 -0.158 0.000 1.110 542 A CA -0.403 51.580 52.037 -0.090 0.000 0.847 542 A CB 0.437 19.319 19.000 -0.197 0.000 1.161 542 A HN 0.699 nan 8.150 nan 0.000 0.497 543 C N -0.491 118.739 119.300 -0.116 0.000 2.423 543 C HA 0.916 5.378 4.460 0.003 0.000 0.378 543 C C 0.912 175.835 174.990 -0.111 0.000 1.244 543 C CA 0.072 59.016 59.018 -0.124 0.000 1.978 543 C CB 0.569 28.285 27.740 -0.039 0.000 2.252 543 C HN 1.168 nan 8.230 nan 0.000 0.526 544 T N -0.354 114.170 114.554 -0.050 0.000 2.788 544 T HA 0.230 4.582 4.350 0.003 0.000 0.280 544 T C 1.125 175.926 174.700 0.169 0.000 0.984 544 T CA 0.123 62.291 62.100 0.114 0.000 0.972 544 T CB 0.412 69.481 68.868 0.335 0.000 1.039 544 T HN 0.906 nan 8.240 nan 0.000 0.530 545 N N -0.045 118.791 118.700 0.226 0.000 2.520 545 N HA -0.075 4.666 4.740 0.003 0.000 0.185 545 N C 1.009 176.501 175.510 -0.030 0.000 1.068 545 N CA 0.703 53.806 53.050 0.089 0.000 0.911 545 N CB -0.533 37.983 38.487 0.048 0.000 0.961 545 N HN 0.600 nan 8.380 nan 0.000 0.446 546 F N 0.993 120.967 119.950 0.041 0.000 2.780 546 F HA 0.173 4.701 4.527 0.002 0.000 0.299 546 F C 1.240 176.999 175.800 -0.069 0.000 1.146 546 F CA 0.342 58.337 58.000 -0.009 0.000 1.428 546 F CB 0.171 39.192 39.000 0.036 0.000 1.115 546 F HN 0.052 nan 8.300 nan 0.000 0.583 547 E N 0.349 120.603 120.200 0.090 0.000 2.569 547 E HA 0.179 4.530 4.350 0.003 0.000 0.205 547 E C 0.126 176.698 176.600 -0.047 0.000 1.006 547 E CA -0.218 56.187 56.400 0.008 0.000 0.985 547 E CB 0.372 30.090 29.700 0.029 0.000 1.060 547 E HN 0.341 nan 8.360 nan 0.000 0.460 548 R N -1.160 119.282 120.500 -0.098 0.000 2.733 548 R HA 0.412 4.753 4.340 0.003 0.000 0.272 548 R C -1.647 174.578 176.300 -0.124 0.000 1.029 548 R CA -1.042 55.015 56.100 -0.072 0.000 0.888 548 R CB 0.514 30.859 30.300 0.075 0.000 1.251 548 R HN -0.107 nan 8.270 nan 0.000 0.464 549 W N 0.716 122.087 121.300 0.118 0.000 2.376 549 W HA 0.537 5.199 4.660 0.003 0.000 0.322 549 W C 0.123 176.720 176.519 0.130 0.000 1.160 549 W CA 0.551 57.982 57.345 0.144 0.000 1.218 549 W CB 1.105 30.682 29.460 0.196 0.000 1.205 549 W HN 0.487 nan 8.180 nan 0.000 0.559 550 D N 0.840 121.486 120.400 0.409 0.000 2.792 550 D HA 0.471 5.113 4.640 0.003 0.000 0.335 550 D C -1.809 174.682 176.300 0.318 0.000 1.353 550 D CA -0.664 53.499 54.000 0.271 0.000 0.839 550 D CB 1.856 42.746 40.800 0.150 0.000 1.396 550 D HN 0.376 nan 8.370 nan 0.000 0.479 551 I N 0.444 121.149 120.570 0.224 0.000 2.827 551 I HA 0.574 4.746 4.170 0.003 0.000 0.298 551 I C -1.438 174.807 176.117 0.212 0.000 1.235 551 I CA -0.053 61.450 61.300 0.339 0.000 1.021 551 I CB 1.680 39.989 38.000 0.514 0.000 1.259 551 I HN 0.588 nan 8.210 nan 0.000 0.427 552 S N 4.046 119.934 115.700 0.313 0.000 2.636 552 S HA 0.503 4.975 4.470 0.003 0.000 0.268 552 S C -1.410 173.381 174.600 0.319 0.000 1.159 552 S CA -0.874 57.487 58.200 0.269 0.000 0.815 552 S CB 1.768 64.991 63.200 0.039 0.000 1.130 552 S HN 0.814 nan 8.310 nan 0.000 0.471 553 E N 0.307 120.737 120.200 0.384 0.000 2.238 553 E HA 0.502 4.854 4.350 0.003 0.000 0.267 553 E C -1.236 175.729 176.600 0.608 0.000 0.887 553 E CA -0.954 55.633 56.400 0.312 0.000 0.769 553 E CB 0.996 30.789 29.700 0.156 0.000 1.187 553 E HN 0.525 nan 8.360 nan 0.000 0.416 554 F N 4.166 124.298 119.950 0.303 0.000 2.514 554 F HA 0.049 4.577 4.527 0.002 0.000 0.399 554 F C 0.965 176.951 175.800 0.309 0.000 1.011 554 F CA 1.174 59.323 58.000 0.249 0.000 1.109 554 F CB -0.886 38.217 39.000 0.171 0.000 0.980 554 F HN 0.787 nan 8.300 nan 0.000 0.538 555 A N 3.769 126.961 122.820 0.619 0.000 2.945 555 A HA -0.333 3.989 4.320 0.003 0.000 0.263 555 A C 0.835 178.776 177.584 0.594 0.000 1.293 555 A CA 1.091 53.397 52.037 0.449 0.000 0.944 555 A CB -2.584 16.502 19.000 0.143 0.000 1.093 555 A HN 0.779 nan 8.150 nan 0.000 0.786 556 N N -0.257 118.838 118.700 0.658 0.000 2.402 556 N HA 0.295 5.037 4.740 0.003 0.000 0.259 556 N C 0.863 176.472 175.510 0.165 0.000 1.167 556 N CA 0.364 53.667 53.050 0.423 0.000 0.949 556 N CB 0.425 39.155 38.487 0.405 0.000 1.212 556 N HN 0.684 nan 8.380 nan 0.000 0.493 557 C N 2.709 122.008 119.300 -0.001 0.000 2.469 557 C HA 0.291 4.753 4.460 0.003 0.000 0.309 557 C C 1.415 176.037 174.990 -0.614 0.000 1.385 557 C CA 1.100 59.746 59.018 -0.619 0.000 1.890 557 C CB -0.971 26.704 27.740 -0.108 0.000 2.245 557 C HN 0.879 nan 8.230 nan 0.000 0.530 558 S N -0.976 114.527 115.700 -0.329 0.000 3.245 558 S HA 0.095 4.567 4.470 0.003 0.000 0.631 558 S C 1.129 175.359 174.600 -0.618 0.000 2.821 558 S CA 2.294 60.259 58.200 -0.392 0.000 3.266 558 S CB -1.675 61.406 63.200 -0.198 0.000 0.314 558 S HN 2.623 nan 8.310 nan 0.000 1.621 559 G N 0.804 109.203 108.800 -0.668 0.000 2.620 559 G HA2 -0.376 3.585 3.960 0.003 0.000 0.315 559 G HA3 -0.376 3.585 3.960 0.003 0.000 0.315 559 G C 0.582 175.131 174.900 -0.585 0.000 1.179 559 G CA 1.490 46.239 45.100 -0.585 0.000 0.971 559 G HN 2.093 nan 8.290 nan 0.000 0.544 560 Y N 0.768 121.033 120.300 -0.058 0.000 2.632 560 Y HA 0.619 5.170 4.550 0.003 0.000 0.301 560 Y C 1.496 177.350 175.900 -0.077 0.000 1.172 560 Y CA 0.316 58.387 58.100 -0.047 0.000 1.328 560 Y CB -0.256 38.189 38.460 -0.025 0.000 1.016 560 Y HN 0.365 nan 8.280 nan 0.000 0.529 561 I N 1.752 122.245 120.570 -0.129 0.000 2.926 561 I HA 0.303 4.474 4.170 0.003 0.000 0.295 561 I C -2.850 173.016 176.117 -0.418 0.000 1.463 561 I CA -2.013 59.185 61.300 -0.170 0.000 0.892 561 I CB 0.989 38.975 38.000 -0.023 0.000 1.874 561 I HN -0.208 nan 8.210 nan 0.000 0.620 562 P HA -0.024 nan 4.420 nan 0.000 0.262 562 P C -0.133 176.866 177.300 -0.503 0.000 1.182 562 P CA 0.627 63.209 63.100 -0.863 0.000 0.761 562 P CB 0.252 31.232 31.700 -1.200 0.000 0.795 563 D N 1.443 121.648 120.400 -0.325 0.000 2.708 563 D HA -0.209 4.432 4.640 0.003 0.000 0.236 563 D C 0.522 176.334 176.300 -0.813 0.000 1.146 563 D CA 1.082 54.783 54.000 -0.499 0.000 0.662 563 D CB -1.733 38.865 40.800 -0.338 0.000 1.059 563 D HN 0.669 nan 8.370 nan 0.000 0.428 564 N N -0.579 117.845 118.700 -0.459 0.000 2.521 564 N HA -0.138 4.603 4.740 0.003 0.000 0.188 564 N C 1.709 177.082 175.510 -0.229 0.000 1.146 564 N CA 0.133 52.973 53.050 -0.349 0.000 0.893 564 N CB -0.373 37.999 38.487 -0.191 0.000 0.975 564 N HN 0.524 nan 8.380 nan 0.000 0.451 565 Y N -0.034 120.284 120.300 0.031 0.000 2.574 565 Y HA -0.032 4.519 4.550 0.003 0.000 0.294 565 Y C 1.949 177.867 175.900 0.029 0.000 1.142 565 Y CA 0.115 58.253 58.100 0.063 0.000 1.314 565 Y CB -0.687 37.862 38.460 0.148 0.000 0.991 565 Y HN 0.305 nan 8.280 nan 0.000 0.555 566 Q N 0.846 120.465 119.800 -0.303 0.000 2.557 566 Q HA 0.000 4.342 4.340 0.003 0.000 0.217 566 Q C 1.257 177.212 176.000 -0.076 0.000 0.978 566 Q CA 0.785 56.531 55.803 -0.096 0.000 0.950 566 Q CB -0.393 28.251 28.738 -0.158 0.000 0.991 566 Q HN 0.632 nan 8.270 nan 0.000 0.533 567 L N 0.104 121.263 121.223 -0.108 0.000 2.341 567 L HA 0.070 4.411 4.340 0.003 0.000 0.214 567 L C 0.657 177.452 176.870 -0.124 0.000 1.115 567 L CA -0.202 54.567 54.840 -0.118 0.000 0.820 567 L CB 0.224 42.200 42.059 -0.139 0.000 0.944 567 L HN 0.346 nan 8.230 nan 0.000 0.452 568 C N -0.360 118.858 119.300 -0.136 0.000 2.335 568 C HA 0.195 4.656 4.460 0.003 0.000 0.363 568 C C 1.737 176.779 174.990 0.088 0.000 1.198 568 C CA -0.941 57.981 59.018 -0.159 0.000 2.279 568 C CB 0.943 28.428 27.740 -0.425 0.000 2.334 568 C HN 0.342 nan 8.230 nan 0.000 0.559 569 N N 0.133 118.946 118.700 0.188 0.000 2.457 569 N HA 0.008 4.749 4.740 0.003 0.000 0.180 569 N C -0.205 175.352 175.510 0.078 0.000 1.050 569 N CA 0.996 54.209 53.050 0.273 0.000 0.906 569 N CB -0.076 38.542 38.487 0.219 0.000 0.968 569 N HN 0.746 nan 8.380 nan 0.000 0.445 570 H N -1.389 117.914 119.070 0.389 0.000 3.012 570 H HA 0.376 4.934 4.556 0.003 0.000 0.367 570 H C -0.515 174.971 175.328 0.263 0.000 1.211 570 H CA -0.710 55.545 56.048 0.345 0.000 1.139 570 H CB 1.363 31.344 29.762 0.364 0.000 1.838 570 H HN -0.212 nan 8.280 nan 0.000 0.550 571 R N 1.549 122.210 120.500 0.269 0.000 2.196 571 R HA 0.435 4.777 4.340 0.003 0.000 0.340 571 R C -1.010 175.345 176.300 0.091 0.000 1.043 571 R CA -0.543 55.648 56.100 0.152 0.000 0.883 571 R CB 0.763 31.055 30.300 -0.014 0.000 1.078 571 R HN 0.203 nan 8.270 nan 0.000 0.462 572 V N 6.193 126.238 119.914 0.218 0.000 2.378 572 V HA 0.379 4.500 4.120 0.003 0.000 0.288 572 V C 0.109 176.301 176.094 0.162 0.000 1.016 572 V CA -0.654 61.746 62.300 0.167 0.000 0.840 572 V CB 1.666 33.642 31.823 0.254 0.000 0.994 572 V HN 0.638 nan 8.190 nan 0.000 0.431 573 I N 4.857 125.497 120.570 0.117 0.000 2.336 573 I HA 0.593 4.764 4.170 0.003 0.000 0.292 573 I C 0.254 176.611 176.117 0.399 0.000 0.991 573 I CA 0.080 61.426 61.300 0.077 0.000 1.227 573 I CB 1.800 39.694 38.000 -0.177 0.000 1.366 573 I HN 0.735 nan 8.210 nan 0.000 0.466 574 S N 6.215 122.160 115.700 0.408 0.000 2.569 574 S HA 0.649 5.120 4.470 0.003 0.000 0.280 574 S C -0.866 174.001 174.600 0.446 0.000 1.111 574 S CA -0.932 57.521 58.200 0.421 0.000 0.887 574 S CB 2.196 65.526 63.200 0.217 0.000 1.095 574 S HN 0.477 nan 8.310 nan 0.000 0.476 575 L N 1.662 122.997 121.223 0.187 0.000 2.290 575 L HA 0.413 4.754 4.340 0.003 0.000 0.284 575 L C -0.209 176.749 176.870 0.147 0.000 1.078 575 L CA 0.166 55.123 54.840 0.195 0.000 0.815 575 L CB 0.652 42.615 42.059 -0.161 0.000 1.162 575 L HN 0.768 nan 8.230 nan 0.000 0.435 576 Q N 5.413 125.339 119.800 0.209 0.000 2.490 576 Q HA 0.472 4.814 4.340 0.003 0.000 0.226 576 Q C -0.128 175.911 176.000 0.065 0.000 1.132 576 Q CA -0.435 55.405 55.803 0.063 0.000 0.928 576 Q CB 0.850 29.615 28.738 0.045 0.000 1.299 576 Q HN 0.866 nan 8.270 nan 0.000 0.528 577 A N 2.853 125.647 122.820 -0.044 0.000 2.425 577 A HA 0.095 4.417 4.320 0.003 0.000 0.249 577 A C 0.136 177.356 177.584 -0.606 0.000 1.084 577 A CA -0.308 51.584 52.037 -0.241 0.000 0.781 577 A CB 0.334 19.243 19.000 -0.153 0.000 1.019 577 A HN 0.651 nan 8.150 nan 0.000 0.490 578 K N 2.638 122.189 120.400 -1.415 0.000 2.166 578 K HA 0.164 4.485 4.320 0.003 0.000 0.273 578 K C 0.414 176.700 176.600 -0.524 0.000 1.095 578 K CA -0.367 55.316 56.287 -1.007 0.000 0.985 578 K CB -0.484 31.148 32.500 -1.446 0.000 1.172 578 K HN 0.728 nan 8.250 nan 0.000 0.401 579 C N 4.366 123.525 119.300 -0.236 0.000 2.440 579 C HA 0.030 4.491 4.460 0.003 0.000 0.278 579 C C 1.250 176.236 174.990 -0.007 0.000 1.295 579 C CA -0.084 58.898 59.018 -0.061 0.000 1.738 579 C CB -1.049 26.747 27.740 0.095 0.000 1.987 579 C HN 0.842 nan 8.230 nan 0.000 0.492 580 I N -3.279 117.292 120.570 0.002 0.000 3.191 580 I HA 0.547 4.718 4.170 0.003 0.000 0.313 580 I C -1.030 175.102 176.117 0.026 0.000 1.193 580 I CA -0.733 60.595 61.300 0.046 0.000 0.968 580 I CB 1.052 39.119 38.000 0.112 0.000 1.262 580 I HN -0.232 nan 8.210 nan 0.000 0.456 581 E N 2.294 122.526 120.200 0.054 0.000 2.383 581 E HA 0.319 4.670 4.350 0.003 0.000 0.264 581 E C -2.370 174.263 176.600 0.055 0.000 1.050 581 E CA -1.466 54.964 56.400 0.051 0.000 0.896 581 E CB 0.283 30.021 29.700 0.064 0.000 0.982 581 E HN 0.405 nan 8.360 nan 0.000 0.424 582 P HA -0.083 nan 4.420 nan 0.000 0.261 582 P C -0.439 176.894 177.300 0.054 0.000 1.173 582 P CA 0.216 63.339 63.100 0.038 0.000 0.760 582 P CB 0.378 32.097 31.700 0.032 0.000 0.783 583 V N 3.963 123.903 119.914 0.044 0.000 2.637 583 V HA 0.333 4.455 4.120 0.003 0.000 0.296 583 V C 1.418 177.542 176.094 0.050 0.000 1.046 583 V CA 1.265 63.603 62.300 0.064 0.000 1.066 583 V CB -0.169 31.688 31.823 0.056 0.000 0.968 583 V HN 1.068 nan 8.190 nan 0.000 0.483 584 G N 4.616 113.454 108.800 0.063 0.000 2.566 584 G HA2 -0.299 3.662 3.960 0.003 0.000 0.280 584 G HA3 -0.299 3.662 3.960 0.003 0.000 0.280 584 G C 0.371 175.341 174.900 0.116 0.000 1.225 584 G CA 0.607 45.748 45.100 0.068 0.000 0.966 584 G HN 0.757 nan 8.290 nan 0.000 0.560 585 E N 0.854 121.154 120.200 0.166 0.000 2.411 585 E HA 0.408 4.760 4.350 0.003 0.000 0.204 585 E C 1.092 177.931 176.600 0.398 0.000 1.059 585 E CA 0.427 56.999 56.400 0.287 0.000 1.112 585 E CB -0.087 29.826 29.700 0.356 0.000 1.168 585 E HN 0.683 nan 8.360 nan 0.000 0.445 586 S N 0.454 116.288 115.700 0.223 0.000 2.632 586 S HA 0.572 5.043 4.470 0.003 0.000 0.267 586 S C 0.095 174.769 174.600 0.122 0.000 1.276 586 S CA -0.735 57.595 58.200 0.217 0.000 0.998 586 S CB 1.090 64.320 63.200 0.051 0.000 0.953 586 S HN 0.250 nan 8.310 nan 0.000 0.547 587 M N -0.040 119.598 119.600 0.063 0.000 2.578 587 M HA 0.510 4.992 4.480 0.003 0.000 0.276 587 M C -0.462 175.811 176.300 -0.045 0.000 1.245 587 M CA -0.944 54.313 55.300 -0.072 0.000 0.871 587 M CB 1.726 34.139 32.600 -0.311 0.000 1.722 587 M HN 0.732 nan 8.290 nan 0.000 0.473 588 S N -0.240 115.457 115.700 -0.005 0.000 2.563 588 S HA 0.049 4.520 4.470 0.003 0.000 0.284 588 S C 0.318 174.935 174.600 0.028 0.000 1.331 588 S CA 0.120 58.354 58.200 0.057 0.000 1.047 588 S CB 0.442 63.732 63.200 0.151 0.000 0.859 588 S HN 0.769 nan 8.310 nan 0.000 0.514 589 D N 0.762 121.197 120.400 0.059 0.000 2.149 589 D HA -0.157 4.484 4.640 0.003 0.000 0.198 589 D C 1.425 177.701 176.300 -0.040 0.000 0.990 589 D CA 1.653 55.627 54.000 -0.043 0.000 0.839 589 D CB -0.252 40.656 40.800 0.180 0.000 0.948 589 D HN 0.836 nan 8.370 nan 0.000 0.460 590 Y N 1.932 122.313 120.300 0.134 0.000 2.181 590 Y HA -0.195 4.357 4.550 0.003 0.000 0.288 590 Y C 2.221 178.259 175.900 0.230 0.000 1.146 590 Y CA 1.449 59.725 58.100 0.294 0.000 1.164 590 Y CB 0.167 38.801 38.460 0.289 0.000 0.982 590 Y HN -0.190 nan 8.280 nan 0.000 0.515 591 E N 0.352 120.648 120.200 0.160 0.000 2.150 591 E HA -0.148 4.204 4.350 0.003 0.000 0.193 591 E C 2.293 178.784 176.600 -0.181 0.000 0.985 591 E CA 1.210 57.616 56.400 0.009 0.000 0.814 591 E CB -0.243 29.465 29.700 0.013 0.000 0.752 591 E HN 0.625 nan 8.360 nan 0.000 0.466 592 I N -0.108 120.312 120.570 -0.250 0.000 2.252 592 I HA -0.281 3.890 4.170 0.003 0.000 0.245 592 I C 2.106 178.099 176.117 -0.207 0.000 1.102 592 I CA 1.195 62.315 61.300 -0.301 0.000 1.385 592 I CB -0.355 37.499 38.000 -0.242 0.000 1.064 592 I HN 0.122 nan 8.210 nan 0.000 0.414 593 Y N 0.161 120.301 120.300 -0.267 0.000 2.373 593 Y HA -0.168 4.383 4.550 0.002 0.000 0.293 593 Y C 2.795 178.305 175.900 -0.651 0.000 1.129 593 Y CA 0.456 58.092 58.100 -0.775 0.000 1.226 593 Y CB -0.163 37.661 38.460 -1.061 0.000 1.000 593 Y HN 0.059 nan 8.280 nan 0.000 0.549 594 R N 0.304 120.669 120.500 -0.224 0.000 2.092 594 R HA -0.166 4.176 4.340 0.003 0.000 0.231 594 R C 2.132 178.429 176.300 -0.005 0.000 1.119 594 R CA 1.008 57.089 56.100 -0.033 0.000 0.970 594 R CB -0.319 29.991 30.300 0.016 0.000 0.864 594 R HN 0.299 nan 8.270 nan 0.000 0.440 595 L N 0.139 121.307 121.223 -0.091 0.000 2.027 595 L HA -0.072 4.270 4.340 0.003 0.000 0.206 595 L C 1.677 178.513 176.870 -0.057 0.000 1.074 595 L CA 1.733 56.501 54.840 -0.120 0.000 0.745 595 L CB -0.644 41.251 42.059 -0.273 0.000 0.898 595 L HN 0.125 nan 8.230 nan 0.000 0.433 596 F N -0.260 119.693 119.950 0.005 0.000 2.134 596 F HA -0.200 4.329 4.527 0.003 0.000 0.299 596 F C 2.498 178.422 175.800 0.206 0.000 1.097 596 F CA 1.215 59.294 58.000 0.131 0.000 1.264 596 F CB -0.617 38.467 39.000 0.141 0.000 1.001 596 F HN 0.222 nan 8.300 nan 0.000 0.479 597 A N -0.060 122.974 122.820 0.357 0.000 1.908 597 A HA -0.284 4.037 4.320 0.003 0.000 0.218 597 A C 2.159 179.877 177.584 0.225 0.000 1.181 597 A CA 2.077 54.295 52.037 0.301 0.000 0.627 597 A CB -0.783 18.345 19.000 0.213 0.000 0.818 597 A HN 0.362 nan 8.150 nan 0.000 0.445 598 K N -0.152 120.353 120.400 0.176 0.000 2.026 598 K HA -0.151 4.171 4.320 0.003 0.000 0.208 598 K C 1.867 178.547 176.600 0.132 0.000 1.048 598 K CA 1.751 58.119 56.287 0.135 0.000 0.929 598 K CB -0.167 32.390 32.500 0.095 0.000 0.713 598 K HN 0.440 nan 8.250 nan 0.000 0.439 599 K N 0.216 120.706 120.400 0.150 0.000 2.365 599 K HA -0.026 4.296 4.320 0.003 0.000 0.199 599 K C 1.493 178.198 176.600 0.174 0.000 1.045 599 K CA 0.576 56.954 56.287 0.151 0.000 0.962 599 K CB 0.171 32.765 32.500 0.158 0.000 0.759 599 K HN 0.215 nan 8.250 nan 0.000 0.469 600 L N 0.378 121.723 121.223 0.204 0.000 2.607 600 L HA 0.090 4.431 4.340 0.003 0.000 0.228 600 L C 0.086 177.026 176.870 0.116 0.000 1.123 600 L CA -0.253 54.687 54.840 0.168 0.000 0.890 600 L CB -0.202 41.975 42.059 0.196 0.000 1.103 600 L HN 0.222 nan 8.230 nan 0.000 0.468 601 N N 1.273 120.044 118.700 0.118 0.000 2.754 601 N HA -0.228 4.514 4.740 0.003 0.000 0.248 601 N C 0.222 175.789 175.510 0.095 0.000 1.093 601 N CA 1.020 54.128 53.050 0.096 0.000 0.699 601 N CB -1.038 37.493 38.487 0.075 0.000 1.016 601 N HN 0.609 nan 8.380 nan 0.000 0.552 602 I N -3.969 116.675 120.570 0.123 0.000 3.817 602 I HA 0.268 4.439 4.170 0.003 0.000 0.322 602 I C 1.266 177.504 176.117 0.203 0.000 1.512 602 I CA -0.544 60.834 61.300 0.130 0.000 1.066 602 I CB 0.274 38.331 38.000 0.096 0.000 1.336 602 I HN 0.100 nan 8.210 nan 0.000 0.539 603 E N 2.267 122.588 120.200 0.203 0.000 2.085 603 E HA -0.313 4.038 4.350 0.003 0.000 0.194 603 E C 1.895 178.655 176.600 0.267 0.000 0.994 603 E CA 2.204 58.759 56.400 0.258 0.000 0.801 603 E CB 0.194 30.011 29.700 0.195 0.000 0.743 603 E HN 0.596 nan 8.360 nan 0.000 0.453 604 E N 0.180 120.492 120.200 0.187 0.000 2.051 604 E HA -0.201 4.151 4.350 0.003 0.000 0.192 604 E C 1.873 178.581 176.600 0.180 0.000 0.991 604 E CA 1.797 58.292 56.400 0.159 0.000 0.799 604 E CB -0.137 29.626 29.700 0.105 0.000 0.748 604 E HN 0.293 nan 8.360 nan 0.000 0.449 605 M N -0.637 119.069 119.600 0.177 0.000 2.175 605 M HA 0.033 4.515 4.480 0.003 0.000 0.264 605 M C 1.914 178.370 176.300 0.261 0.000 1.063 605 M CA 1.203 56.606 55.300 0.173 0.000 1.119 605 M CB -0.644 32.027 32.600 0.119 0.000 1.377 605 M HN 0.205 nan 8.290 nan 0.000 0.415 606 F N 0.537 120.599 119.950 0.185 0.000 2.098 606 F HA -0.128 4.401 4.527 0.003 0.000 0.294 606 F C 2.602 178.636 175.800 0.389 0.000 1.107 606 F CA 1.720 59.863 58.000 0.238 0.000 1.234 606 F CB -0.621 38.510 39.000 0.218 0.000 1.002 606 F HN 0.237 nan 8.300 nan 0.000 0.472 607 S N -0.703 115.142 115.700 0.242 0.000 2.425 607 S HA -0.041 4.430 4.470 0.003 0.000 0.225 607 S C 0.903 175.688 174.600 0.307 0.000 1.024 607 S CA 0.710 59.100 58.200 0.316 0.000 0.951 607 S CB -0.502 62.933 63.200 0.391 0.000 0.796 607 S HN 0.563 nan 8.310 nan 0.000 0.498 608 E N 0.399 120.727 120.200 0.213 0.000 2.791 608 E HA -0.194 4.157 4.350 0.003 0.000 0.271 608 E C 0.744 177.344 176.600 0.000 0.000 1.044 608 E CA 0.278 56.738 56.400 0.101 0.000 0.814 608 E CB -2.199 27.536 29.700 0.058 0.000 1.400 608 E HN 1.035 nan 8.360 nan 0.000 0.423 609 G N 0.222 109.061 108.800 0.064 0.000 2.155 609 G HA2 -0.373 3.588 3.960 0.003 0.000 0.257 609 G HA3 -0.373 3.588 3.960 0.003 0.000 0.257 609 G C 0.090 174.978 174.900 -0.020 0.000 0.983 609 G CA 1.123 46.243 45.100 0.032 0.000 0.676 609 G HN 0.289 nan 8.290 nan 0.000 0.528 610 K N 0.855 121.219 120.400 -0.059 0.000 2.156 610 K HA 0.568 4.890 4.320 0.003 0.000 0.254 610 K C -0.211 176.441 176.600 0.086 0.000 0.950 610 K CA -0.500 55.676 56.287 -0.185 0.000 0.849 610 K CB 1.376 33.416 32.500 -0.766 0.000 1.100 610 K HN 0.318 nan 8.250 nan 0.000 0.434 611 D N 0.220 120.643 120.400 0.039 0.000 2.478 611 D HA 0.075 4.717 4.640 0.003 0.000 0.263 611 D C 0.508 176.809 176.300 0.002 0.000 1.153 611 D CA -0.601 53.492 54.000 0.156 0.000 1.038 611 D CB 0.534 41.414 40.800 0.133 0.000 1.120 611 D HN 0.504 nan 8.370 nan 0.000 0.564 612 E N -1.103 119.065 120.200 -0.052 0.000 2.086 612 E HA -0.188 4.163 4.350 0.003 0.000 0.200 612 E C 1.777 178.401 176.600 0.041 0.000 1.012 612 E CA 0.913 57.274 56.400 -0.065 0.000 0.812 612 E CB -0.172 29.572 29.700 0.073 0.000 0.743 612 E HN 0.279 nan 8.360 nan 0.000 0.453 613 L N 0.471 121.699 121.223 0.009 0.000 2.131 613 L HA -0.127 4.215 4.340 0.003 0.000 0.210 613 L C 2.100 178.853 176.870 -0.194 0.000 1.092 613 L CA 1.738 56.523 54.840 -0.093 0.000 0.759 613 L CB -0.607 41.266 42.059 -0.310 0.000 0.903 613 L HN 0.081 nan 8.230 nan 0.000 0.435 614 A N -1.752 120.948 122.820 -0.201 0.000 1.898 614 A HA -0.221 4.100 4.320 0.003 0.000 0.216 614 A C 2.110 179.507 177.584 -0.311 0.000 1.181 614 A CA 1.525 53.376 52.037 -0.310 0.000 0.620 614 A CB -1.153 17.649 19.000 -0.330 0.000 0.819 614 A HN 0.586 nan 8.150 nan 0.000 0.442 615 W N -0.610 120.562 121.300 -0.213 0.000 2.388 615 W HA -0.168 4.494 4.660 0.003 0.000 0.294 615 W C 2.587 179.023 176.519 -0.138 0.000 1.212 615 W CA 0.944 58.190 57.345 -0.165 0.000 1.271 615 W CB -0.559 28.794 29.460 -0.178 0.000 1.126 615 W HN 0.350 nan 8.180 nan 0.000 0.535 616 C N -0.645 118.687 119.300 0.054 0.000 2.413 616 C HA -0.212 4.249 4.460 0.003 0.000 0.276 616 C C 2.504 177.299 174.990 -0.324 0.000 1.248 616 C CA 1.474 60.485 59.018 -0.012 0.000 1.742 616 C CB -1.224 26.572 27.740 0.094 0.000 2.017 616 C HN 0.415 nan 8.230 nan 0.000 0.481 617 E N 0.236 119.953 120.200 -0.805 0.000 2.072 617 E HA -0.253 4.099 4.350 0.003 0.000 0.191 617 E C 2.281 178.650 176.600 -0.385 0.000 0.985 617 E CA 0.969 56.650 56.400 -1.198 0.000 0.801 617 E CB -0.257 28.633 29.700 -1.351 0.000 0.750 617 E HN 0.682 nan 8.360 nan 0.000 0.452 618 Q N -0.591 119.069 119.800 -0.233 0.000 2.124 618 Q HA -0.225 4.117 4.340 0.003 0.000 0.202 618 Q C 1.911 177.932 176.000 0.034 0.000 0.977 618 Q CA 1.451 57.188 55.803 -0.111 0.000 0.850 618 Q CB -0.188 28.464 28.738 -0.143 0.000 0.901 618 Q HN 0.426 nan 8.270 nan 0.000 0.429 619 Y N 0.051 120.369 120.300 0.030 0.000 2.114 619 Y HA -0.292 4.259 4.550 0.003 0.000 0.284 619 Y C 1.940 177.922 175.900 0.137 0.000 1.143 619 Y CA 2.039 60.226 58.100 0.145 0.000 1.135 619 Y CB -0.531 38.028 38.460 0.166 0.000 0.980 619 Y HN 0.250 nan 8.280 nan 0.000 0.499 620 F N 1.460 121.562 119.950 0.253 0.000 2.091 620 F HA -0.343 4.186 4.527 0.002 0.000 0.299 620 F C 1.969 177.828 175.800 0.098 0.000 1.103 620 F CA 2.253 60.398 58.000 0.241 0.000 1.228 620 F CB -0.561 38.654 39.000 0.358 0.000 0.984 620 F HN 0.092 nan 8.300 nan 0.000 0.477 621 N N 0.431 119.275 118.700 0.240 0.000 2.520 621 N HA -0.043 4.699 4.740 0.003 0.000 0.185 621 N C 1.491 176.961 175.510 -0.067 0.000 1.068 621 N CA 0.978 54.078 53.050 0.085 0.000 0.911 621 N CB -0.383 38.150 38.487 0.077 0.000 0.961 621 N HN 0.420 nan 8.380 nan 0.000 0.446 622 A N 0.149 122.900 122.820 -0.115 0.000 2.275 622 A HA 0.082 4.403 4.320 0.003 0.000 0.212 622 A C 1.292 178.815 177.584 -0.103 0.000 1.201 622 A CA 0.227 52.160 52.037 -0.173 0.000 0.843 622 A CB -0.164 18.631 19.000 -0.342 0.000 0.873 622 A HN 0.341 nan 8.150 nan 0.000 0.492 623 T N -4.240 110.207 114.554 -0.179 0.000 2.876 623 T HA 0.409 4.760 4.350 0.003 0.000 0.277 623 T C 0.101 174.691 174.700 -0.185 0.000 0.997 623 T CA -0.064 61.900 62.100 -0.227 0.000 0.966 623 T CB 0.808 69.412 68.868 -0.439 0.000 1.312 623 T HN -0.071 nan 8.240 nan 0.000 0.598 624 D N -0.325 119.919 120.400 -0.261 0.000 2.349 624 D HA 0.152 4.793 4.640 0.003 0.000 0.215 624 D C 1.882 178.191 176.300 0.015 0.000 1.016 624 D CA 0.133 53.995 54.000 -0.230 0.000 0.870 624 D CB -0.104 40.340 40.800 -0.592 0.000 0.917 624 D HN 0.288 nan 8.370 nan 0.000 0.524 625 M N 0.410 119.990 119.600 -0.034 0.000 2.106 625 M HA -0.120 4.362 4.480 0.003 0.000 0.259 625 M C -0.818 175.442 176.300 -0.066 0.000 1.068 625 M CA 1.451 56.723 55.300 -0.047 0.000 1.100 625 M CB -2.043 30.104 32.600 -0.754 0.000 1.351 625 M HN -0.035 nan 8.290 nan 0.000 0.404 626 P HA -0.174 nan 4.420 nan 0.000 0.222 626 P C 1.048 178.370 177.300 0.036 0.000 1.142 626 P CA 1.269 64.400 63.100 0.053 0.000 0.788 626 P CB -0.213 31.508 31.700 0.036 0.000 0.767 627 K N -2.357 118.043 120.400 0.001 0.000 2.288 627 K HA -0.077 4.244 4.320 0.003 0.000 0.201 627 K C 1.385 177.813 176.600 -0.287 0.000 1.048 627 K CA 1.179 57.383 56.287 -0.139 0.000 0.956 627 K CB -0.198 32.189 32.500 -0.188 0.000 0.746 627 K HN 0.315 nan 8.250 nan 0.000 0.461 628 Y N -0.163 120.140 120.300 0.004 0.000 2.559 628 Y HA 0.224 4.776 4.550 0.003 0.000 0.279 628 Y C 1.046 176.884 175.900 -0.103 0.000 1.117 628 Y CA -0.334 57.716 58.100 -0.084 0.000 1.263 628 Y CB 0.641 38.925 38.460 -0.293 0.000 1.230 628 Y HN -0.055 nan 8.280 nan 0.000 0.528 629 M N -1.151 118.500 119.600 0.084 0.000 2.682 629 M HA 0.471 4.952 4.480 0.003 0.000 0.272 629 M C -0.761 175.705 176.300 0.276 0.000 1.232 629 M CA -0.925 54.449 55.300 0.124 0.000 0.849 629 M CB 1.877 34.514 32.600 0.062 0.000 1.695 629 M HN -0.044 nan 8.290 nan 0.000 0.481 630 T N -1.972 112.711 114.554 0.216 0.000 2.816 630 T HA 0.173 4.525 4.350 0.003 0.000 0.282 630 T C 0.741 175.525 174.700 0.139 0.000 0.993 630 T CA -0.483 61.767 62.100 0.250 0.000 0.994 630 T CB 1.234 70.186 68.868 0.140 0.000 1.025 630 T HN 0.938 nan 8.240 nan 0.000 0.529 631 W N 1.134 122.324 121.300 -0.182 0.000 2.358 631 W HA -0.168 4.494 4.660 0.002 0.000 0.303 631 W C 0.915 177.310 176.519 -0.207 0.000 1.208 631 W CA 1.799 58.776 57.345 -0.613 0.000 1.274 631 W CB -0.457 28.744 29.460 -0.432 0.000 1.138 631 W HN 0.699 nan 8.180 nan 0.000 0.515 632 D N 0.459 120.739 120.400 -0.199 0.000 2.117 632 D HA -0.190 4.451 4.640 0.003 0.000 0.197 632 D C 1.972 178.175 176.300 -0.162 0.000 0.987 632 D CA 1.839 55.705 54.000 -0.222 0.000 0.829 632 D CB -0.550 40.217 40.800 -0.055 0.000 0.961 632 D HN 0.417 nan 8.370 nan 0.000 0.460 633 E N -0.452 119.698 120.200 -0.084 0.000 2.072 633 E HA -0.138 4.214 4.350 0.003 0.000 0.191 633 E C 1.877 178.431 176.600 -0.076 0.000 0.985 633 E CA 0.374 56.746 56.400 -0.047 0.000 0.801 633 E CB -0.178 29.531 29.700 0.015 0.000 0.750 633 E HN 0.228 nan 8.360 nan 0.000 0.452 634 F N 0.896 120.694 119.950 -0.252 0.000 2.134 634 F HA -0.185 4.344 4.527 0.002 0.000 0.299 634 F C 1.984 177.575 175.800 -0.348 0.000 1.097 634 F CA 1.079 58.925 58.000 -0.256 0.000 1.264 634 F CB -0.308 38.536 39.000 -0.261 0.000 1.001 634 F HN -0.047 nan 8.300 nan 0.000 0.479 635 F N 1.332 120.804 119.950 -0.797 0.000 2.126 635 F HA -0.190 4.338 4.527 0.002 0.000 0.299 635 F C 2.496 178.004 175.800 -0.487 0.000 1.096 635 F CA 2.254 59.757 58.000 -0.828 0.000 1.255 635 F CB -0.583 37.842 39.000 -0.957 0.000 0.997 635 F HN -0.029 nan 8.300 nan 0.000 0.479 636 K N 0.269 120.491 120.400 -0.297 0.000 2.062 636 K HA -0.198 4.123 4.320 0.003 0.000 0.205 636 K C 2.333 178.763 176.600 -0.284 0.000 1.051 636 K CA 1.377 57.519 56.287 -0.241 0.000 0.941 636 K CB -0.183 32.253 32.500 -0.106 0.000 0.719 636 K HN 0.230 nan 8.250 nan 0.000 0.440 637 K N -1.155 119.063 120.400 -0.303 0.000 2.062 637 K HA -0.088 4.233 4.320 0.003 0.000 0.205 637 K C 1.161 177.564 176.600 -0.328 0.000 1.051 637 K CA 1.544 57.656 56.287 -0.291 0.000 0.941 637 K CB 0.088 32.422 32.500 -0.277 0.000 0.719 637 K HN 0.411 nan 8.250 nan 0.000 0.440 638 G N -0.473 108.015 108.800 -0.520 0.000 2.317 638 G HA2 -0.291 3.671 3.960 0.003 0.000 0.227 638 G HA3 -0.291 3.671 3.960 0.003 0.000 0.227 638 G C -0.071 174.662 174.900 -0.278 0.000 1.042 638 G CA 0.595 45.445 45.100 -0.417 0.000 0.623 638 G HN 0.507 nan 8.290 nan 0.000 0.509 639 Y N -1.940 118.220 120.300 -0.233 0.000 2.592 639 Y HA 0.772 5.324 4.550 0.003 0.000 0.334 639 Y C -1.519 174.518 175.900 0.229 0.000 1.136 639 Y CA -2.449 55.668 58.100 0.029 0.000 1.042 639 Y CB 0.981 39.459 38.460 0.030 0.000 1.325 639 Y HN 0.721 nan 8.280 nan 0.000 0.457 640 F N 2.670 122.731 119.950 0.184 0.000 2.557 640 F HA 0.718 5.246 4.527 0.003 0.000 0.316 640 F C -1.877 173.897 175.800 -0.044 0.000 1.141 640 F CA -1.316 56.687 58.000 0.005 0.000 0.922 640 F CB 1.917 41.003 39.000 0.143 0.000 1.194 640 F HN 0.513 nan 8.300 nan 0.000 0.443 641 V N 6.838 126.210 119.914 -0.903 0.000 2.348 641 V HA 0.260 4.382 4.120 0.003 0.000 0.270 641 V C -0.127 175.169 176.094 -1.329 0.000 1.037 641 V CA -0.799 60.973 62.300 -0.881 0.000 0.872 641 V CB 0.933 32.257 31.823 -0.833 0.000 1.002 641 V HN 0.606 nan 8.190 nan 0.000 0.464 642 V N 8.601 127.916 119.914 -0.997 0.000 2.599 642 V HA 0.097 4.218 4.120 0.003 0.000 0.300 642 V C -1.740 174.002 176.094 -0.587 0.000 1.034 642 V CA -0.917 60.812 62.300 -0.952 0.000 1.115 642 V CB 0.509 31.929 31.823 -0.672 0.000 0.934 642 V HN 0.755 nan 8.190 nan 0.000 0.485 643 P HA 0.113 nan 4.420 nan 0.000 0.270 643 P C -0.492 176.760 177.300 -0.080 0.000 1.223 643 P CA -0.291 62.672 63.100 -0.229 0.000 0.785 643 P CB 0.421 32.043 31.700 -0.130 0.000 0.923 644 D N 0.781 121.190 120.400 0.016 0.000 2.344 644 D HA 0.070 4.711 4.640 0.003 0.000 0.244 644 D C -0.209 176.135 176.300 0.073 0.000 1.134 644 D CA 0.034 54.084 54.000 0.082 0.000 0.930 644 D CB 0.157 41.039 40.800 0.136 0.000 1.175 644 D HN 0.092 nan 8.370 nan 0.000 0.437 645 N N 2.062 120.803 118.700 0.068 0.000 2.844 645 N HA 0.296 5.038 4.740 0.003 0.000 0.268 645 N C -2.264 173.276 175.510 0.050 0.000 1.574 645 N CA -1.774 51.317 53.050 0.067 0.000 0.838 645 N CB 1.046 39.575 38.487 0.070 0.000 1.177 645 N HN 0.139 nan 8.380 nan 0.000 0.495 646 P HA -0.090 nan 4.420 nan 0.000 0.217 646 P C 0.656 177.983 177.300 0.045 0.000 1.151 646 P CA 1.205 64.341 63.100 0.060 0.000 0.849 646 P CB 0.390 32.131 31.700 0.067 0.000 0.787 647 N N -0.838 117.890 118.700 0.047 0.000 2.422 647 N HA -0.019 4.722 4.740 0.003 0.000 0.181 647 N C 0.714 176.247 175.510 0.039 0.000 1.080 647 N CA 0.164 53.239 53.050 0.041 0.000 0.893 647 N CB -0.353 38.160 38.487 0.043 0.000 0.973 647 N HN 0.358 nan 8.380 nan 0.000 0.456 648 R N 2.290 122.813 120.500 0.038 0.000 2.623 648 R HA 0.045 4.386 4.340 0.003 0.000 0.271 648 R C 0.121 176.442 176.300 0.036 0.000 1.043 648 R CA -0.338 55.786 56.100 0.041 0.000 1.083 648 R CB 0.259 30.585 30.300 0.043 0.000 0.974 648 R HN 0.020 nan 8.270 nan 0.000 0.436 649 K N 2.430 122.855 120.400 0.042 0.000 2.401 649 K HA 0.104 4.425 4.320 0.003 0.000 0.278 649 K C -0.714 175.920 176.600 0.057 0.000 1.018 649 K CA -0.518 55.795 56.287 0.044 0.000 0.981 649 K CB 0.770 33.296 32.500 0.042 0.000 0.933 649 K HN 0.347 nan 8.250 nan 0.000 0.477 650 K N 2.850 123.284 120.400 0.056 0.000 2.297 650 K HA 0.108 4.429 4.320 0.003 0.000 0.286 650 K C -0.410 176.249 176.600 0.099 0.000 1.053 650 K CA -0.338 55.994 56.287 0.075 0.000 0.940 650 K CB 1.225 33.756 32.500 0.051 0.000 1.019 650 K HN 0.877 nan 8.250 nan 0.000 0.475 651 T N -1.203 113.434 114.554 0.137 0.000 2.977 651 T HA 0.300 4.652 4.350 0.003 0.000 0.346 651 T C 0.121 174.933 174.700 0.186 0.000 1.140 651 T CA -0.847 61.340 62.100 0.144 0.000 1.040 651 T CB 0.356 69.286 68.868 0.104 0.000 1.046 651 T HN 0.095 nan 8.240 nan 0.000 0.494 652 V N 3.249 123.261 119.914 0.163 0.000 2.637 652 V HA 0.477 4.598 4.120 0.003 0.000 0.296 652 V C 1.372 177.585 176.094 0.199 0.000 1.046 652 V CA -0.670 61.719 62.300 0.148 0.000 1.066 652 V CB 0.135 32.012 31.823 0.090 0.000 0.968 652 V HN 1.163 nan 8.190 nan 0.000 0.483 653 A N 5.353 128.290 122.820 0.195 0.000 2.580 653 A HA 0.235 4.557 4.320 0.003 0.000 0.244 653 A C 1.114 178.789 177.584 0.151 0.000 1.045 653 A CA 0.314 52.486 52.037 0.226 0.000 0.761 653 A CB -0.710 18.362 19.000 0.120 0.000 0.962 653 A HN 1.301 nan 8.150 nan 0.000 0.512 654 L N -0.223 121.079 121.223 0.133 0.000 4.813 654 L HA -0.315 4.026 4.340 0.003 0.000 0.434 654 L C 1.998 178.729 176.870 -0.232 0.000 1.106 654 L CA 1.298 56.015 54.840 -0.205 0.000 0.991 654 L CB -1.317 40.733 42.059 -0.016 0.000 2.005 654 L HN 0.964 nan 8.230 nan 0.000 0.817 655 R N 1.126 121.603 120.500 -0.037 0.000 2.092 655 R HA -0.149 4.193 4.340 0.003 0.000 0.231 655 R C 2.248 178.559 176.300 0.018 0.000 1.119 655 R CA 1.952 58.066 56.100 0.024 0.000 0.970 655 R CB -0.193 30.166 30.300 0.100 0.000 0.864 655 R HN 0.744 nan 8.270 nan 0.000 0.440 656 W N -0.264 121.112 121.300 0.127 0.000 2.342 656 W HA -0.211 4.450 4.660 0.002 0.000 0.297 656 W C 1.485 178.080 176.519 0.127 0.000 1.213 656 W CA 0.276 57.680 57.345 0.098 0.000 1.251 656 W CB -1.250 28.259 29.460 0.083 0.000 1.136 656 W HN 0.044 nan 8.180 nan 0.000 0.526 657 F N 2.831 122.261 119.950 -0.867 0.000 2.163 657 F HA 0.103 4.632 4.527 0.003 0.000 0.297 657 F C 2.623 178.221 175.800 -0.338 0.000 1.094 657 F CA 2.383 59.928 58.000 -0.758 0.000 1.290 657 F CB -0.876 37.422 39.000 -1.169 0.000 1.017 657 F HN -0.101 nan 8.300 nan 0.000 0.483 658 A N -0.018 122.635 122.820 -0.279 0.000 1.933 658 A HA -0.179 4.142 4.320 0.003 0.000 0.218 658 A C 1.947 179.407 177.584 -0.207 0.000 1.175 658 A CA 1.808 53.737 52.037 -0.180 0.000 0.628 658 A CB -0.771 18.301 19.000 0.120 0.000 0.814 658 A HN 0.576 nan 8.150 nan 0.000 0.444 659 E N -1.168 118.962 120.200 -0.118 0.000 2.465 659 E HA 0.288 4.640 4.350 0.003 0.000 0.191 659 E C 0.889 177.444 176.600 -0.075 0.000 1.053 659 E CA 0.130 56.490 56.400 -0.067 0.000 0.869 659 E CB -0.109 29.595 29.700 0.006 0.000 0.977 659 E HN 0.676 nan 8.360 nan 0.000 0.483 660 G N 2.985 111.699 108.800 -0.143 0.000 2.283 660 G HA2 -0.352 3.610 3.960 0.003 0.000 0.280 660 G HA3 -0.352 3.610 3.960 0.003 0.000 0.280 660 G C 0.213 175.135 174.900 0.035 0.000 1.029 660 G CA 1.054 46.098 45.100 -0.092 0.000 0.840 660 G HN 0.359 nan 8.290 nan 0.000 0.505 661 R N -1.393 119.183 120.500 0.127 0.000 3.006 661 R HA 0.748 5.089 4.340 0.003 0.000 0.235 661 R C -0.371 176.067 176.300 0.230 0.000 1.362 661 R CA -1.071 55.114 56.100 0.142 0.000 1.067 661 R CB 0.906 31.273 30.300 0.110 0.000 1.396 661 R HN 0.088 nan 8.270 nan 0.000 0.504 662 E N 1.719 121.986 120.200 0.113 0.000 2.413 662 E HA 0.003 4.355 4.350 0.003 0.000 0.263 662 E C -0.503 176.038 176.600 -0.099 0.000 1.015 662 E CA -0.173 56.235 56.400 0.013 0.000 0.916 662 E CB 0.538 30.204 29.700 -0.056 0.000 0.947 662 E HN 0.235 nan 8.360 nan 0.000 0.440 663 K N 3.158 123.253 120.400 -0.508 0.000 2.472 663 K HA -0.093 4.228 4.320 0.003 0.000 0.280 663 K C -0.442 175.758 176.600 -0.667 0.000 1.028 663 K CA 0.359 55.851 56.287 -1.325 0.000 1.045 663 K CB 0.341 31.915 32.500 -1.543 0.000 0.902 663 K HN 0.624 nan 8.250 nan 0.000 0.478 664 D N 1.439 121.521 120.400 -0.530 0.000 2.527 664 D HA -0.011 4.630 4.640 0.003 0.000 0.224 664 D C 0.328 176.519 176.300 -0.182 0.000 1.217 664 D CA -0.307 53.557 54.000 -0.227 0.000 0.819 664 D CB -0.043 40.723 40.800 -0.056 0.000 1.061 664 D HN 0.486 nan 8.370 nan 0.000 0.515 665 T N -2.446 111.956 114.554 -0.253 0.000 2.810 665 T HA 0.473 4.825 4.350 0.003 0.000 0.277 665 T C -2.029 172.445 174.700 -0.378 0.000 0.973 665 T CA -1.404 60.529 62.100 -0.278 0.000 0.949 665 T CB 1.598 70.346 68.868 -0.200 0.000 1.075 665 T HN -0.328 nan 8.240 nan 0.000 0.537 666 P HA 0.235 nan 4.420 nan 0.000 0.253 666 P C -0.137 177.080 177.300 -0.139 0.000 1.260 666 P CA -0.109 62.767 63.100 -0.372 0.000 0.800 666 P CB -0.077 31.397 31.700 -0.377 0.000 1.162 667 D N -1.033 119.274 120.400 -0.155 0.000 2.419 667 D HA -0.092 4.549 4.640 0.003 0.000 0.236 667 D C 0.245 176.662 176.300 0.195 0.000 1.165 667 D CA 0.113 54.256 54.000 0.238 0.000 0.882 667 D CB 0.390 41.417 40.800 0.378 0.000 1.201 667 D HN 0.017 nan 8.370 nan 0.000 0.443 668 W N 1.792 122.955 121.300 -0.229 0.000 3.377 668 W HA 0.359 5.021 4.660 0.003 0.000 0.277 668 W C 0.853 176.811 176.519 -0.935 0.000 1.311 668 W CA -0.216 56.846 57.345 -0.471 0.000 1.703 668 W CB -0.453 28.667 29.460 -0.567 0.000 1.095 668 W HN 0.361 nan 8.180 nan 0.000 0.715 669 G N -0.542 107.529 108.800 -1.214 0.000 2.600 669 G HA2 0.487 4.449 3.960 0.003 0.000 0.293 669 G HA3 0.487 4.449 3.960 0.003 0.000 0.293 669 G C -3.084 171.080 174.900 -1.228 0.000 1.408 669 G CA -1.138 42.797 45.100 -1.942 0.000 0.782 669 G HN -0.425 nan 8.290 nan 0.000 0.482 670 P HA 0.307 nan 4.420 nan 0.000 0.276 670 P C -0.387 176.599 177.300 -0.523 0.000 1.244 670 P CA -0.406 62.195 63.100 -0.832 0.000 0.801 670 P CB 1.255 32.816 31.700 -0.232 0.000 1.006 671 R N 0.889 121.171 120.500 -0.364 0.000 2.643 671 R HA 0.135 4.476 4.340 0.003 0.000 0.270 671 R C 1.817 178.009 176.300 -0.179 0.000 1.061 671 R CA -0.386 55.574 56.100 -0.234 0.000 1.107 671 R CB 0.017 30.234 30.300 -0.139 0.000 0.999 671 R HN 0.474 nan 8.270 nan 0.000 0.460 672 L N 1.999 123.124 121.223 -0.163 0.000 2.089 672 L HA -0.305 4.036 4.340 0.003 0.000 0.213 672 L C 1.855 178.669 176.870 -0.092 0.000 1.079 672 L CA 2.198 56.959 54.840 -0.132 0.000 0.758 672 L CB -0.731 41.252 42.059 -0.127 0.000 0.891 672 L HN 0.764 nan 8.230 nan 0.000 0.433 673 N N -0.906 117.747 118.700 -0.078 0.000 2.512 673 N HA -0.174 4.567 4.740 0.003 0.000 0.183 673 N C 1.058 176.545 175.510 -0.038 0.000 1.073 673 N CA 0.969 53.989 53.050 -0.050 0.000 0.911 673 N CB -0.370 38.094 38.487 -0.038 0.000 0.964 673 N HN 0.389 nan 8.380 nan 0.000 0.447 674 N N -0.755 117.915 118.700 -0.049 0.000 2.276 674 N HA 0.131 4.873 4.740 0.003 0.000 0.212 674 N C -0.727 174.769 175.510 -0.025 0.000 1.127 674 N CA -0.133 52.900 53.050 -0.029 0.000 0.834 674 N CB 0.340 38.813 38.487 -0.023 0.000 1.014 674 N HN 0.319 nan 8.380 nan 0.000 0.491 675 Q N -0.260 119.520 119.800 -0.034 0.000 2.501 675 Q HA 0.477 4.818 4.340 0.003 0.000 0.288 675 Q C -1.376 174.615 176.000 -0.015 0.000 1.051 675 Q CA -0.866 54.926 55.803 -0.018 0.000 0.788 675 Q CB 2.965 31.677 28.738 -0.043 0.000 1.469 675 Q HN -0.107 nan 8.270 nan 0.000 0.416 676 V N 0.944 120.859 119.914 0.003 0.000 2.378 676 V HA 0.145 4.267 4.120 0.003 0.000 0.288 676 V C -0.127 175.966 176.094 -0.003 0.000 1.016 676 V CA -0.470 61.830 62.300 -0.001 0.000 0.840 676 V CB 1.109 32.938 31.823 0.011 0.000 0.994 676 V HN 1.081 nan 8.190 nan 0.000 0.431 677 C N 5.158 124.446 119.300 -0.020 0.000 4.365 677 C HA -0.152 4.309 4.460 0.003 0.000 0.299 677 C C 1.459 176.429 174.990 -0.033 0.000 1.409 677 C CA 0.850 59.852 59.018 -0.025 0.000 2.007 677 C CB -2.394 25.339 27.740 -0.012 0.000 1.264 677 C HN 1.213 nan 8.230 nan 0.000 0.777 678 R N -1.748 118.720 120.500 -0.053 0.000 3.405 678 R HA -0.242 4.100 4.340 0.003 0.000 0.258 678 R C -0.493 175.774 176.300 -0.056 0.000 1.030 678 R CA 1.757 57.803 56.100 -0.091 0.000 0.691 678 R CB -1.824 28.391 30.300 -0.141 0.000 1.093 678 R HN 0.772 nan 8.270 nan 0.000 0.448 679 K N 0.308 120.730 120.400 0.037 0.000 2.328 679 K HA 0.697 5.018 4.320 0.003 0.000 0.246 679 K C 0.386 177.133 176.600 0.246 0.000 0.955 679 K CA -0.343 56.044 56.287 0.167 0.000 0.817 679 K CB 2.183 34.760 32.500 0.128 0.000 1.208 679 K HN 0.400 nan 8.250 nan 0.000 0.432 680 G N 0.907 109.994 108.800 0.479 0.000 2.756 680 G HA2 -0.199 3.763 3.960 0.003 0.000 0.678 680 G HA3 -0.199 3.763 3.960 0.003 0.000 0.678 680 G C -0.626 174.490 174.900 0.360 0.000 1.349 680 G CA -0.980 44.388 45.100 0.445 0.000 0.847 680 G HN 0.398 nan 8.290 nan 0.000 0.548 681 L N 0.126 121.428 121.223 0.132 0.000 2.479 681 L HA 0.356 4.698 4.340 0.003 0.000 0.248 681 L C 2.234 179.105 176.870 0.001 0.000 1.205 681 L CA 0.077 54.879 54.840 -0.063 0.000 0.817 681 L CB 0.669 42.571 42.059 -0.262 0.000 1.162 681 L HN 0.889 nan 8.230 nan 0.000 0.486 682 Q N 0.232 120.013 119.800 -0.032 0.000 2.291 682 Q HA -0.077 4.265 4.340 0.003 0.000 0.205 682 Q C 0.591 176.597 176.000 0.009 0.000 0.970 682 Q CA 0.806 56.622 55.803 0.020 0.000 0.876 682 Q CB 0.026 28.828 28.738 0.106 0.000 0.935 682 Q HN 0.844 nan 8.270 nan 0.000 0.455 683 T N -2.237 112.320 114.554 0.005 0.000 2.791 683 T HA -0.007 4.344 4.350 0.003 0.000 0.323 683 T C 1.061 175.773 174.700 0.019 0.000 1.082 683 T CA 0.257 62.371 62.100 0.024 0.000 1.084 683 T CB 0.883 69.780 68.868 0.048 0.000 0.992 683 T HN 0.072 nan 8.240 nan 0.000 0.547 684 T N 1.595 116.156 114.554 0.013 0.000 2.635 684 T HA -0.166 4.186 4.350 0.003 0.000 0.267 684 T C 2.304 176.995 174.700 -0.014 0.000 1.040 684 T CA 2.328 64.427 62.100 -0.001 0.000 1.156 684 T CB -1.052 67.811 68.868 -0.008 0.000 0.863 684 T HN 1.007 nan 8.240 nan 0.000 0.430 685 T N -1.077 113.450 114.554 -0.046 0.000 3.072 685 T HA 0.263 4.614 4.350 0.003 0.000 0.266 685 T C 1.827 176.547 174.700 0.034 0.000 1.127 685 T CA 1.152 63.223 62.100 -0.048 0.000 1.107 685 T CB -0.428 68.347 68.868 -0.156 0.000 0.910 685 T HN 0.634 nan 8.240 nan 0.000 0.513 686 G N 1.013 109.849 108.800 0.060 0.000 2.179 686 G HA2 -0.241 3.720 3.960 0.003 0.000 0.260 686 G HA3 -0.241 3.720 3.960 0.003 0.000 0.260 686 G C -0.013 175.009 174.900 0.203 0.000 0.977 686 G CA 0.479 45.648 45.100 0.115 0.000 0.641 686 G HN 0.724 nan 8.290 nan 0.000 0.533 687 K N -0.800 119.712 120.400 0.187 0.000 2.313 687 K HA 0.704 5.026 4.320 0.003 0.000 0.235 687 K C 0.059 176.810 176.600 0.251 0.000 1.035 687 K CA -1.024 55.438 56.287 0.292 0.000 0.868 687 K CB 2.127 34.785 32.500 0.264 0.000 1.232 687 K HN 0.001 nan 8.250 nan 0.000 0.459 688 V N 2.462 122.571 119.914 0.325 0.000 2.439 688 V HA 0.016 4.137 4.120 0.003 0.000 0.271 688 V C -0.242 176.001 176.094 0.249 0.000 1.040 688 V CA 0.155 62.592 62.300 0.229 0.000 1.002 688 V CB 0.162 32.133 31.823 0.248 0.000 1.000 688 V HN 0.594 nan 8.190 nan 0.000 0.477 689 E N 4.828 125.118 120.200 0.149 0.000 1.993 689 E HA 0.232 4.584 4.350 0.003 0.000 0.271 689 E C -0.095 176.561 176.600 0.093 0.000 1.008 689 E CA -0.259 56.289 56.400 0.247 0.000 0.814 689 E CB 0.587 30.438 29.700 0.251 0.000 1.098 689 E HN 0.611 nan 8.360 nan 0.000 0.407 690 F N 1.480 121.450 119.950 0.034 0.000 2.451 690 F HA 0.019 4.548 4.527 0.002 0.000 0.299 690 F C 0.990 176.806 175.800 0.027 0.000 1.101 690 F CA 0.680 58.618 58.000 -0.103 0.000 1.436 690 F CB 0.197 39.059 39.000 -0.229 0.000 1.074 690 F HN 0.329 nan 8.300 nan 0.000 0.553 691 I N 0.365 121.086 120.570 0.251 0.000 2.495 691 I HA 0.321 4.493 4.170 0.003 0.000 0.277 691 I C -0.155 176.102 176.117 0.233 0.000 1.045 691 I CA -0.893 60.529 61.300 0.204 0.000 1.135 691 I CB 0.972 39.067 38.000 0.158 0.000 1.241 691 I HN -0.193 nan 8.210 nan 0.000 0.469 692 A N 3.992 126.916 122.820 0.173 0.000 2.484 692 A HA 0.226 4.547 4.320 0.003 0.000 0.268 692 A C 1.545 179.230 177.584 0.169 0.000 1.114 692 A CA 0.219 52.358 52.037 0.169 0.000 0.780 692 A CB 0.027 19.112 19.000 0.141 0.000 1.061 692 A HN 0.862 nan 8.150 nan 0.000 0.505 693 T N 0.694 115.350 114.554 0.169 0.000 2.788 693 T HA -0.213 4.139 4.350 0.003 0.000 0.268 693 T C 1.978 176.753 174.700 0.125 0.000 1.044 693 T CA 1.818 64.001 62.100 0.137 0.000 1.139 693 T CB -0.728 68.188 68.868 0.080 0.000 0.867 693 T HN 1.041 nan 8.240 nan 0.000 0.454 694 S N 2.551 118.333 115.700 0.136 0.000 2.356 694 S HA -0.002 4.470 4.470 0.003 0.000 0.223 694 S C 2.133 176.800 174.600 0.112 0.000 1.032 694 S CA 1.084 59.369 58.200 0.142 0.000 1.005 694 S CB -1.072 62.270 63.200 0.236 0.000 0.867 694 S HN 0.507 nan 8.310 nan 0.000 0.449 695 L N 1.256 122.514 121.223 0.058 0.000 2.201 695 L HA 0.008 4.349 4.340 0.003 0.000 0.212 695 L C 2.890 179.853 176.870 0.155 0.000 1.105 695 L CA 1.383 56.249 54.840 0.044 0.000 0.775 695 L CB -0.451 41.577 42.059 -0.053 0.000 0.913 695 L HN 0.390 nan 8.230 nan 0.000 0.440 696 K N 0.680 121.161 120.400 0.135 0.000 2.057 696 K HA -0.160 4.162 4.320 0.003 0.000 0.206 696 K C 1.739 178.420 176.600 0.136 0.000 1.050 696 K CA 1.528 57.894 56.287 0.131 0.000 0.935 696 K CB 0.000 32.577 32.500 0.128 0.000 0.715 696 K HN 0.391 nan 8.250 nan 0.000 0.439 697 N N -0.318 118.470 118.700 0.146 0.000 2.084 697 N HA -0.180 4.562 4.740 0.003 0.000 0.190 697 N C 1.685 177.312 175.510 0.194 0.000 1.030 697 N CA 1.146 54.284 53.050 0.145 0.000 0.849 697 N CB -0.203 38.366 38.487 0.137 0.000 1.012 697 N HN 0.071 nan 8.380 nan 0.000 0.423 698 F N 2.560 122.529 119.950 0.032 0.000 2.091 698 F HA -0.206 4.322 4.527 0.003 0.000 0.299 698 F C 2.296 178.160 175.800 0.108 0.000 1.103 698 F CA 1.562 59.575 58.000 0.020 0.000 1.228 698 F CB -0.340 38.617 39.000 -0.071 0.000 0.984 698 F HN 0.151 nan 8.300 nan 0.000 0.477 699 E N -0.607 119.655 120.200 0.105 0.000 2.107 699 E HA -0.190 4.162 4.350 0.003 0.000 0.191 699 E C 1.809 178.406 176.600 -0.005 0.000 0.982 699 E CA 1.396 57.800 56.400 0.007 0.000 0.809 699 E CB -0.783 28.958 29.700 0.068 0.000 0.756 699 E HN 0.549 nan 8.360 nan 0.000 0.459 700 E N 0.986 121.209 120.200 0.038 0.000 2.338 700 E HA -0.137 4.214 4.350 0.003 0.000 0.197 700 E C 1.782 178.385 176.600 0.005 0.000 1.007 700 E CA 0.603 57.018 56.400 0.025 0.000 0.849 700 E CB -0.020 29.709 29.700 0.047 0.000 0.774 700 E HN 0.381 nan 8.360 nan 0.000 0.506 701 Q N -0.647 119.165 119.800 0.020 0.000 2.444 701 Q HA 0.044 4.386 4.340 0.003 0.000 0.206 701 Q C 0.979 176.901 176.000 -0.130 0.000 0.948 701 Q CA 0.491 56.306 55.803 0.020 0.000 0.946 701 Q CB 0.719 29.551 28.738 0.157 0.000 1.027 701 Q HN 0.401 nan 8.270 nan 0.000 0.513 702 G N -0.170 108.519 108.800 -0.185 0.000 2.179 702 G HA2 -0.259 3.703 3.960 0.003 0.000 0.220 702 G HA3 -0.259 3.703 3.960 0.003 0.000 0.220 702 G C -0.353 174.262 174.900 -0.475 0.000 0.990 702 G CA -0.536 44.376 45.100 -0.314 0.000 0.646 702 G HN 0.345 nan 8.290 nan 0.000 0.517 703 Y N 1.935 121.933 120.300 -0.504 0.000 2.736 703 Y HA 0.455 5.006 4.550 0.003 0.000 0.339 703 Y C 0.998 176.704 175.900 -0.324 0.000 1.301 703 Y CA -1.073 56.597 58.100 -0.717 0.000 1.676 703 Y CB 0.096 37.336 38.460 -2.034 0.000 1.725 703 Y HN 0.082 nan 8.280 nan 0.000 0.466 704 I N 2.233 122.816 120.570 0.022 0.000 2.517 704 I HA 0.009 4.181 4.170 0.003 0.000 0.285 704 I C 0.156 176.420 176.117 0.246 0.000 1.106 704 I CA 0.114 61.476 61.300 0.104 0.000 1.402 704 I CB 0.458 38.489 38.000 0.051 0.000 1.399 704 I HN 0.438 nan 8.210 nan 0.000 0.535 705 D N 5.710 126.263 120.400 0.255 0.000 2.389 705 D HA 0.101 4.743 4.640 0.003 0.000 0.256 705 D C 0.874 177.292 176.300 0.195 0.000 1.239 705 D CA -0.340 53.830 54.000 0.284 0.000 0.925 705 D CB 1.002 42.071 40.800 0.448 0.000 1.145 705 D HN 0.628 nan 8.370 nan 0.000 0.542 706 E N 1.738 122.027 120.200 0.149 0.000 2.130 706 E HA -0.242 4.110 4.350 0.003 0.000 0.196 706 E C 0.344 176.929 176.600 -0.026 0.000 0.998 706 E CA 1.269 57.700 56.400 0.050 0.000 0.806 706 E CB 0.168 29.878 29.700 0.016 0.000 0.738 706 E HN 0.514 nan 8.360 nan 0.000 0.459 707 H N -1.039 118.106 119.070 0.125 0.000 2.533 707 H HA 0.223 4.781 4.556 0.002 0.000 0.271 707 H C 0.227 175.649 175.328 0.156 0.000 1.000 707 H CA 0.374 56.516 56.048 0.158 0.000 1.149 707 H CB 0.318 30.215 29.762 0.225 0.000 1.375 707 H HN -0.115 nan 8.280 nan 0.000 0.582 708 R N 1.443 122.072 120.500 0.216 0.000 2.684 708 R HA 0.156 4.498 4.340 0.003 0.000 0.252 708 R C -3.161 173.230 176.300 0.152 0.000 1.628 708 R CA -1.560 54.655 56.100 0.190 0.000 1.622 708 R CB 0.670 31.104 30.300 0.224 0.000 1.418 708 R HN 0.102 nan 8.270 nan 0.000 0.697 709 P HA 0.041 nan 4.420 nan 0.000 0.274 709 P C 0.647 178.002 177.300 0.091 0.000 1.231 709 P CA 0.025 63.178 63.100 0.088 0.000 0.790 709 P CB 1.516 33.243 31.700 0.045 0.000 0.951 710 S N 2.337 118.091 115.700 0.089 0.000 2.399 710 S HA -0.119 4.353 4.470 0.003 0.000 0.231 710 S C 1.108 175.773 174.600 0.108 0.000 1.022 710 S CA 0.665 58.921 58.200 0.093 0.000 0.983 710 S CB -0.508 62.753 63.200 0.103 0.000 0.803 710 S HN 0.598 nan 8.310 nan 0.000 0.480 711 M N 2.337 121.999 119.600 0.103 0.000 2.238 711 M HA 0.297 4.778 4.480 0.003 0.000 0.350 711 M C -0.513 175.896 176.300 0.182 0.000 1.138 711 M CA -0.716 54.672 55.300 0.146 0.000 1.040 711 M CB 1.034 33.697 32.600 0.105 0.000 1.639 711 M HN 0.339 nan 8.290 nan 0.000 0.451 712 H N 4.161 123.335 119.070 0.174 0.000 3.138 712 H HA 0.260 4.818 4.556 0.003 0.000 0.275 712 H C -0.875 174.747 175.328 0.491 0.000 0.997 712 H CA 0.880 57.083 56.048 0.258 0.000 1.460 712 H CB 0.113 29.952 29.762 0.129 0.000 1.524 712 H HN 0.734 nan 8.280 nan 0.000 0.532 713 T N 1.547 116.168 114.554 0.112 0.000 2.804 713 T HA 0.182 4.533 4.350 0.003 0.000 0.290 713 T C -0.794 174.037 174.700 0.218 0.000 1.099 713 T CA -1.026 60.970 62.100 -0.174 0.000 1.011 713 T CB 0.575 69.083 68.868 -0.599 0.000 1.291 713 T HN 0.458 nan 8.240 nan 0.000 0.523 714 Y N 1.764 122.034 120.300 -0.050 0.000 2.636 714 Y HA 0.519 5.070 4.550 0.003 0.000 0.341 714 Y C -0.556 175.468 175.900 0.206 0.000 1.169 714 Y CA -1.002 57.210 58.100 0.187 0.000 1.498 714 Y CB -0.452 38.008 38.460 0.000 0.000 1.362 714 Y HN 0.508 nan 8.280 nan 0.000 0.494 715 V N 8.848 128.749 119.914 -0.021 0.000 2.408 715 V HA 0.233 4.355 4.120 0.003 0.000 0.267 715 V C -2.006 173.936 176.094 -0.252 0.000 1.047 715 V CA -1.992 60.244 62.300 -0.106 0.000 0.937 715 V CB 0.725 32.543 31.823 -0.009 0.000 0.999 715 V HN 0.645 nan 8.190 nan 0.000 0.472 716 P HA 0.141 nan 4.420 nan 0.000 0.267 716 P C -0.163 177.106 177.300 -0.052 0.000 1.205 716 P CA 0.075 62.920 63.100 -0.425 0.000 0.765 716 P CB 0.502 31.749 31.700 -0.756 0.000 0.828 717 A N 5.077 127.916 122.820 0.032 0.000 2.524 717 A HA 0.004 4.325 4.320 0.003 0.000 0.250 717 A C 1.306 178.927 177.584 0.061 0.000 1.078 717 A CA -0.457 51.572 52.037 -0.012 0.000 0.761 717 A CB -0.421 18.523 19.000 -0.094 0.000 1.012 717 A HN 0.844 nan 8.150 nan 0.000 0.500 718 W N 1.725 123.115 121.300 0.150 0.000 2.538 718 W HA 0.024 4.686 4.660 0.003 0.000 0.254 718 W C 0.127 176.695 176.519 0.080 0.000 1.249 718 W CA 0.717 58.128 57.345 0.111 0.000 1.253 718 W CB -0.201 29.242 29.460 -0.028 0.000 1.130 718 W HN 0.751 nan 8.180 nan 0.000 0.618 719 E N 2.090 122.292 120.200 0.005 0.000 3.374 719 E HA 0.187 4.539 4.350 0.003 0.000 0.223 719 E C -0.637 175.940 176.600 -0.037 0.000 1.210 719 E CA -0.170 56.261 56.400 0.052 0.000 0.987 719 E CB 0.319 30.003 29.700 -0.027 0.000 1.322 719 E HN 0.057 nan 8.360 nan 0.000 0.404 720 S N 0.743 116.469 115.700 0.044 0.000 2.634 720 S HA 0.289 4.760 4.470 0.003 0.000 0.296 720 S C 0.860 175.477 174.600 0.029 0.000 1.104 720 S CA -0.802 57.411 58.200 0.022 0.000 0.920 720 S CB 1.651 64.900 63.200 0.083 0.000 1.111 720 S HN 0.336 nan 8.310 nan 0.000 0.493 721 Q N 0.544 120.336 119.800 -0.014 0.000 2.224 721 Q HA -0.053 4.288 4.340 0.003 0.000 0.203 721 Q C 1.652 177.604 176.000 -0.080 0.000 0.970 721 Q CA 1.365 57.147 55.803 -0.034 0.000 0.865 721 Q CB -0.281 28.430 28.738 -0.045 0.000 0.922 721 Q HN 0.861 nan 8.270 nan 0.000 0.445 722 K N -1.326 118.970 120.400 -0.172 0.000 2.355 722 K HA 0.067 4.388 4.320 0.003 0.000 0.198 722 K C 0.903 177.255 176.600 -0.414 0.000 1.039 722 K CA 0.316 56.412 56.287 -0.318 0.000 1.075 722 K CB 0.492 32.730 32.500 -0.437 0.000 0.870 722 K HN 0.143 nan 8.250 nan 0.000 0.540 723 H N -0.264 118.842 119.070 0.060 0.000 3.058 723 H HA 0.161 4.718 4.556 0.002 0.000 0.258 723 H C -0.028 175.363 175.328 0.104 0.000 1.015 723 H CA -0.111 55.990 56.048 0.089 0.000 1.210 723 H CB 0.996 30.826 29.762 0.113 0.000 1.481 723 H HN 0.116 nan 8.280 nan 0.000 0.492 724 S N 1.992 117.803 115.700 0.186 0.000 2.537 724 S HA 0.169 4.641 4.470 0.003 0.000 0.275 724 S C -1.637 173.031 174.600 0.114 0.000 1.272 724 S CA -1.339 56.965 58.200 0.173 0.000 1.050 724 S CB 1.493 64.800 63.200 0.178 0.000 0.961 724 S HN -0.072 nan 8.310 nan 0.000 0.496 725 P HA -0.015 nan 4.420 nan 0.000 0.222 725 P C 1.170 178.501 177.300 0.053 0.000 1.147 725 P CA 0.283 63.425 63.100 0.069 0.000 0.790 725 P CB 0.160 31.902 31.700 0.069 0.000 0.780 726 L N -0.581 120.697 121.223 0.092 0.000 2.217 726 L HA 0.015 4.356 4.340 0.003 0.000 0.211 726 L C 2.185 179.094 176.870 0.065 0.000 1.107 726 L CA 1.193 56.100 54.840 0.113 0.000 0.783 726 L CB -1.798 40.392 42.059 0.219 0.000 0.919 726 L HN -0.092 nan 8.230 nan 0.000 0.442 727 A N -1.237 121.617 122.820 0.058 0.000 2.019 727 A HA -0.135 4.186 4.320 0.003 0.000 0.219 727 A C 2.318 179.883 177.584 -0.031 0.000 1.164 727 A CA 1.561 53.615 52.037 0.027 0.000 0.644 727 A CB -0.653 18.358 19.000 0.018 0.000 0.805 727 A HN 0.236 nan 8.150 nan 0.000 0.449 728 V N -0.204 119.679 119.914 -0.052 0.000 2.343 728 V HA -0.256 3.866 4.120 0.003 0.000 0.247 728 V C 2.411 178.418 176.094 -0.145 0.000 1.051 728 V CA 2.397 64.651 62.300 -0.077 0.000 1.036 728 V CB -0.540 31.247 31.823 -0.061 0.000 0.654 728 V HN 0.548 nan 8.190 nan 0.000 0.451 729 K N -1.435 118.795 120.400 -0.283 0.000 2.202 729 K HA 0.067 4.389 4.320 0.003 0.000 0.201 729 K C -0.144 176.087 176.600 -0.616 0.000 1.051 729 K CA 0.513 56.474 56.287 -0.542 0.000 0.977 729 K CB 0.281 32.216 32.500 -0.941 0.000 0.792 729 K HN 0.454 nan 8.250 nan 0.000 0.469 730 Y N 0.959 121.240 120.300 -0.031 0.000 2.805 730 Y HA 0.212 4.764 4.550 0.002 0.000 0.339 730 Y C -1.984 173.879 175.900 -0.063 0.000 1.012 730 Y CA -3.009 55.042 58.100 -0.081 0.000 1.262 730 Y CB 0.965 39.371 38.460 -0.090 0.000 1.100 730 Y HN 0.017 nan 8.280 nan 0.000 0.559 731 P HA -0.076 nan 4.420 nan 0.000 0.225 731 P C 0.050 177.351 177.300 0.002 0.000 1.156 731 P CA 0.890 63.994 63.100 0.006 0.000 0.787 731 P CB 0.961 32.655 31.700 -0.011 0.000 0.802 732 L N 0.282 121.505 121.223 0.000 0.000 2.305 732 L HA 0.452 4.794 4.340 0.003 0.000 0.281 732 L C 1.085 177.944 176.870 -0.017 0.000 1.085 732 L CA -0.722 54.109 54.840 -0.015 0.000 0.813 732 L CB 0.961 43.003 42.059 -0.029 0.000 1.157 732 L HN -0.104 nan 8.230 nan 0.000 0.436 733 G N 4.011 112.800 108.800 -0.019 0.000 2.325 733 G HA2 0.525 4.487 3.960 0.003 0.000 0.298 733 G HA3 0.525 4.487 3.960 0.003 0.000 0.298 733 G C -0.700 174.184 174.900 -0.027 0.000 1.134 733 G CA -0.480 44.606 45.100 -0.024 0.000 0.876 733 G HN 0.573 nan 8.290 nan 0.000 0.452 734 M N 3.753 123.328 119.600 -0.041 0.000 2.383 734 M HA 0.700 5.181 4.480 0.003 0.000 0.325 734 M C -0.966 175.299 176.300 -0.058 0.000 1.092 734 M CA -1.011 54.258 55.300 -0.052 0.000 0.961 734 M CB 1.754 34.312 32.600 -0.070 0.000 1.672 734 M HN 0.480 nan 8.290 nan 0.000 0.438 735 L N 2.685 123.866 121.223 -0.070 0.000 2.342 735 L HA 0.881 5.223 4.340 0.003 0.000 0.271 735 L C -0.857 175.897 176.870 -0.194 0.000 1.008 735 L CA -0.591 54.205 54.840 -0.075 0.000 0.818 735 L CB 2.168 44.226 42.059 -0.001 0.000 1.296 735 L HN 0.792 nan 8.230 nan 0.000 0.427 736 S N 0.531 116.150 115.700 -0.135 0.000 2.204 736 S HA 0.533 5.005 4.470 0.003 0.000 0.147 736 S C -2.653 171.964 174.600 0.028 0.000 1.711 736 S CA -1.029 57.087 58.200 -0.140 0.000 1.274 736 S CB 0.330 63.493 63.200 -0.062 0.000 1.257 736 S HN 0.539 nan 8.310 nan 0.000 0.404 737 P HA 0.140 nan 4.420 nan 0.000 0.280 737 P C -0.101 177.485 177.300 0.477 0.000 1.278 737 P CA -0.275 63.014 63.100 0.315 0.000 0.787 737 P CB 0.238 32.163 31.700 0.374 0.000 1.163 738 H N 0.509 119.647 119.070 0.114 0.000 2.764 738 H HA 0.099 4.656 4.556 0.003 0.000 0.341 738 H C -1.643 173.488 175.328 -0.328 0.000 1.072 738 H CA -1.722 54.284 56.048 -0.070 0.000 1.444 738 H CB -0.235 29.396 29.762 -0.219 0.000 1.458 738 H HN 0.345 nan 8.280 nan 0.000 0.572 739 P HA -0.092 nan 4.420 nan 0.000 0.262 739 P C 0.591 177.517 177.300 -0.624 0.000 1.182 739 P CA 0.023 62.825 63.100 -0.496 0.000 0.761 739 P CB 1.084 32.797 31.700 0.021 0.000 0.795 740 R N 3.988 123.912 120.500 -0.961 0.000 2.066 740 R HA -0.047 4.295 4.340 0.003 0.000 0.232 740 R C 1.123 177.019 176.300 -0.673 0.000 1.131 740 R CA 1.793 57.407 56.100 -0.811 0.000 0.955 740 R CB -1.083 28.605 30.300 -1.019 0.000 0.851 740 R HN 0.438 nan 8.270 nan 0.000 0.432 741 F N -0.025 119.898 119.950 -0.045 0.000 2.730 741 F HA 0.440 4.968 4.527 0.002 0.000 0.295 741 F C 0.096 175.919 175.800 0.038 0.000 1.143 741 F CA -0.236 57.756 58.000 -0.013 0.000 1.367 741 F CB 0.462 39.374 39.000 -0.145 0.000 0.970 741 F HN -0.054 nan 8.300 nan 0.000 0.514 742 S N 0.582 116.368 115.700 0.142 0.000 2.547 742 S HA 0.446 4.918 4.470 0.003 0.000 0.270 742 S C -1.113 173.164 174.600 -0.539 0.000 1.150 742 S CA -0.712 57.436 58.200 -0.086 0.000 0.850 742 S CB 1.252 64.461 63.200 0.014 0.000 1.118 742 S HN 0.025 nan 8.310 nan 0.000 0.461 743 M N 5.338 124.367 119.600 -0.953 0.000 2.589 743 M HA 0.333 4.815 4.480 0.003 0.000 0.340 743 M C 0.277 176.347 176.300 -0.383 0.000 1.308 743 M CA 0.729 55.510 55.300 -0.866 0.000 1.332 743 M CB -1.764 30.310 32.600 -0.877 0.000 1.219 743 M HN 0.952 nan 8.290 nan 0.000 0.467 744 H N 0.205 119.114 119.070 -0.268 0.000 1.452 744 H HA -0.255 4.303 4.556 0.003 0.000 0.090 744 H C 1.198 176.445 175.328 -0.136 0.000 0.692 744 H CA 2.475 58.408 56.048 -0.192 0.000 1.901 744 H CB -1.419 28.242 29.762 -0.168 0.000 2.257 744 H HN 0.606 nan 8.280 nan 0.000 0.961 745 T N 0.352 114.930 114.554 0.039 0.000 3.085 745 T HA 0.126 4.478 4.350 0.003 0.000 0.263 745 T C 1.322 175.949 174.700 -0.122 0.000 1.127 745 T CA 1.060 63.128 62.100 -0.054 0.000 1.103 745 T CB -0.146 68.677 68.868 -0.076 0.000 0.921 745 T HN 0.273 nan 8.240 nan 0.000 0.510 746 M N 2.048 121.587 119.600 -0.102 0.000 2.775 746 M HA 0.479 4.960 4.480 0.003 0.000 0.313 746 M C 1.291 177.483 176.300 -0.180 0.000 1.429 746 M CA 0.217 55.423 55.300 -0.156 0.000 1.494 746 M CB 0.299 32.917 32.600 0.030 0.000 1.274 746 M HN 0.544 nan 8.290 nan 0.000 0.491 747 G N 1.240 109.890 108.800 -0.251 0.000 3.768 747 G HA2 -0.153 3.809 3.960 0.003 0.000 0.214 747 G HA3 -0.153 3.809 3.960 0.003 0.000 0.214 747 G C -0.320 174.476 174.900 -0.174 0.000 1.058 747 G CA -0.621 44.383 45.100 -0.161 0.000 0.890 747 G HN 0.545 nan 8.290 nan 0.000 0.393 748 D N 0.768 121.118 120.400 -0.084 0.000 2.344 748 D HA 0.517 5.159 4.640 0.003 0.000 0.244 748 D C 1.314 177.564 176.300 -0.084 0.000 1.134 748 D CA 1.913 55.958 54.000 0.076 0.000 0.930 748 D CB 0.743 41.721 40.800 0.297 0.000 1.175 748 D HN 1.353 nan 8.370 nan 0.000 0.437 749 G N 2.248 111.029 108.800 -0.031 0.000 2.564 749 G HA2 -0.354 3.607 3.960 0.003 0.000 0.273 749 G HA3 -0.354 3.607 3.960 0.003 0.000 0.273 749 G C 0.083 174.861 174.900 -0.204 0.000 1.242 749 G CA 0.413 45.442 45.100 -0.119 0.000 0.951 749 G HN 0.905 nan 8.290 nan 0.000 0.564 750 K N -0.920 119.358 120.400 -0.204 0.000 3.104 750 K HA -0.350 3.971 4.320 0.003 0.000 0.285 750 K C 0.744 177.259 176.600 -0.142 0.000 1.136 750 K CA 1.359 57.515 56.287 -0.219 0.000 0.842 750 K CB -1.563 30.604 32.500 -0.555 0.000 1.217 750 K HN 1.941 nan 8.250 nan 0.000 0.467 751 N N -0.084 118.546 118.700 -0.117 0.000 2.714 751 N HA -0.199 4.543 4.740 0.003 0.000 0.250 751 N C -0.163 175.289 175.510 -0.097 0.000 1.117 751 N CA 1.125 54.125 53.050 -0.084 0.000 0.719 751 N CB -0.760 37.721 38.487 -0.011 0.000 1.081 751 N HN 0.647 nan 8.380 nan 0.000 0.557 752 S N -1.374 114.219 115.700 -0.177 0.000 2.608 752 S HA 0.224 4.696 4.470 0.003 0.000 0.261 752 S C 1.278 175.854 174.600 -0.040 0.000 1.314 752 S CA -0.315 57.753 58.200 -0.220 0.000 0.992 752 S CB 0.449 63.481 63.200 -0.281 0.000 0.935 752 S HN 0.179 nan 8.310 nan 0.000 0.564 753 Y N 0.321 120.635 120.300 0.023 0.000 2.352 753 Y HA 0.021 4.572 4.550 0.003 0.000 0.292 753 Y C 2.242 178.170 175.900 0.047 0.000 1.136 753 Y CA 0.413 58.611 58.100 0.162 0.000 1.227 753 Y CB -1.226 37.296 38.460 0.104 0.000 0.991 753 Y HN 0.498 nan 8.280 nan 0.000 0.545 754 M N 0.004 119.628 119.600 0.040 0.000 2.358 754 M HA -0.165 4.317 4.480 0.003 0.000 0.264 754 M C 1.467 177.633 176.300 -0.223 0.000 1.064 754 M CA 1.056 56.273 55.300 -0.139 0.000 1.093 754 M CB -0.600 31.857 32.600 -0.237 0.000 1.401 754 M HN 0.150 nan 8.290 nan 0.000 0.440 755 N N -0.942 117.634 118.700 -0.206 0.000 2.520 755 N HA -0.102 4.640 4.740 0.003 0.000 0.185 755 N C 0.854 176.154 175.510 -0.351 0.000 1.068 755 N CA 1.069 53.989 53.050 -0.218 0.000 0.911 755 N CB -0.094 38.168 38.487 -0.375 0.000 0.961 755 N HN 0.517 nan 8.380 nan 0.000 0.446 756 Y N 0.566 120.853 120.300 -0.022 0.000 2.466 756 Y HA 0.288 4.840 4.550 0.003 0.000 0.272 756 Y C 0.918 176.755 175.900 -0.105 0.000 1.169 756 Y CA -0.380 57.690 58.100 -0.049 0.000 1.285 756 Y CB 0.278 38.709 38.460 -0.049 0.000 1.078 756 Y HN -0.114 nan 8.280 nan 0.000 0.523 757 I N 1.549 122.064 120.570 -0.090 0.000 2.517 757 I HA -0.084 4.088 4.170 0.003 0.000 0.285 757 I C 1.162 177.160 176.117 -0.198 0.000 1.106 757 I CA 0.240 61.378 61.300 -0.271 0.000 1.402 757 I CB 1.116 38.705 38.000 -0.685 0.000 1.399 757 I HN 0.239 nan 8.210 nan 0.000 0.535 758 K N 3.336 123.646 120.400 -0.150 0.000 2.089 758 K HA -0.239 4.082 4.320 0.003 0.000 0.210 758 K C 0.974 177.543 176.600 -0.052 0.000 1.048 758 K CA 1.728 57.971 56.287 -0.073 0.000 0.926 758 K CB -0.090 32.381 32.500 -0.050 0.000 0.714 758 K HN 0.570 nan 8.250 nan 0.000 0.448 759 D N -0.811 119.555 120.400 -0.056 0.000 2.370 759 D HA -0.020 4.621 4.640 0.003 0.000 0.230 759 D C 0.936 177.358 176.300 0.202 0.000 1.143 759 D CA 0.248 54.314 54.000 0.110 0.000 0.834 759 D CB 0.233 41.206 40.800 0.290 0.000 0.944 759 D HN 0.240 nan 8.370 nan 0.000 0.504 760 H N -0.671 118.343 119.070 -0.094 0.000 2.367 760 H HA 0.437 4.995 4.556 0.003 0.000 0.304 760 H C 0.020 175.227 175.328 -0.203 0.000 1.023 760 H CA 0.611 56.606 56.048 -0.088 0.000 1.342 760 H CB 0.610 30.293 29.762 -0.132 0.000 1.486 760 H HN -0.182 nan 8.280 nan 0.000 0.596 761 R N -0.044 120.369 120.500 -0.145 0.000 2.771 761 R HA 0.545 4.886 4.340 0.003 0.000 0.274 761 R C -1.674 174.607 176.300 -0.032 0.000 0.987 761 R CA -1.024 54.998 56.100 -0.131 0.000 0.908 761 R CB 3.189 33.439 30.300 -0.084 0.000 1.213 761 R HN -0.014 nan 8.270 nan 0.000 0.468 762 V N 1.556 121.490 119.914 0.033 0.000 2.409 762 V HA 0.234 4.355 4.120 0.003 0.000 0.291 762 V C -0.178 176.006 176.094 0.150 0.000 1.020 762 V CA -0.748 61.596 62.300 0.073 0.000 0.848 762 V CB 1.531 33.398 31.823 0.072 0.000 0.990 762 V HN 0.717 nan 8.190 nan 0.000 0.430 763 E N 3.835 124.105 120.200 0.117 0.000 2.290 763 E HA 0.496 4.848 4.350 0.003 0.000 0.277 763 E C -1.402 175.323 176.600 0.209 0.000 1.035 763 E CA -0.234 56.258 56.400 0.154 0.000 0.873 763 E CB 1.313 31.072 29.700 0.098 0.000 1.029 763 E HN 0.502 nan 8.360 nan 0.000 0.419 764 V N 5.230 125.345 119.914 0.334 0.000 2.524 764 V HA 0.126 4.248 4.120 0.003 0.000 0.297 764 V C -0.644 175.652 176.094 0.337 0.000 1.035 764 V CA -0.805 61.669 62.300 0.291 0.000 0.867 764 V CB 1.749 33.710 31.823 0.230 0.000 1.004 764 V HN 0.927 nan 8.190 nan 0.000 0.426 765 D N 4.090 124.618 120.400 0.213 0.000 2.772 765 D HA -0.203 4.439 4.640 0.003 0.000 0.233 765 D C 1.312 177.735 176.300 0.205 0.000 1.143 765 D CA 1.751 55.865 54.000 0.190 0.000 0.700 765 D CB -1.006 39.913 40.800 0.197 0.000 1.076 765 D HN 1.510 nan 8.370 nan 0.000 0.430 766 G N -0.777 108.132 108.800 0.183 0.000 2.199 766 G HA2 -0.369 3.592 3.960 0.003 0.000 0.254 766 G HA3 -0.369 3.592 3.960 0.003 0.000 0.254 766 G C -0.022 174.977 174.900 0.165 0.000 0.982 766 G CA 0.473 45.664 45.100 0.153 0.000 0.632 766 G HN 0.534 nan 8.290 nan 0.000 0.529 767 Y N 1.516 121.861 120.300 0.076 0.000 2.377 767 Y HA 0.620 5.172 4.550 0.003 0.000 0.339 767 Y C 0.230 176.074 175.900 -0.093 0.000 1.011 767 Y CA -1.029 57.021 58.100 -0.084 0.000 1.093 767 Y CB 1.185 39.491 38.460 -0.256 0.000 1.201 767 Y HN 0.024 nan 8.280 nan 0.000 0.455 768 K N 6.567 126.608 120.400 -0.598 0.000 2.250 768 K HA 0.202 4.524 4.320 0.003 0.000 0.280 768 K C -1.565 174.867 176.600 -0.280 0.000 1.098 768 K CA -0.322 55.787 56.287 -0.297 0.000 0.916 768 K CB 0.460 32.779 32.500 -0.301 0.000 1.209 768 K HN 0.521 nan 8.250 nan 0.000 0.461 769 Y N 1.271 121.626 120.300 0.092 0.000 2.301 769 Y HA 0.091 4.642 4.550 0.002 0.000 0.325 769 Y C 0.676 176.659 175.900 0.139 0.000 1.203 769 Y CA -0.708 57.507 58.100 0.191 0.000 1.255 769 Y CB 0.617 39.196 38.460 0.198 0.000 1.232 769 Y HN 0.534 nan 8.280 nan 0.000 0.501 770 W N 4.343 125.714 121.300 0.118 0.000 2.137 770 W HA 0.302 4.963 4.660 0.003 0.000 0.344 770 W C -0.970 175.572 176.519 0.038 0.000 1.286 770 W CA -0.440 56.907 57.345 0.005 0.000 1.240 770 W CB 0.492 29.946 29.460 -0.010 0.000 1.141 770 W HN 0.418 nan 8.180 nan 0.000 0.579 771 I N 5.894 126.241 120.570 -0.371 0.000 2.437 771 I HA 0.298 4.470 4.170 0.003 0.000 0.298 771 I C 0.218 176.248 176.117 -0.144 0.000 0.984 771 I CA -0.725 60.445 61.300 -0.217 0.000 1.214 771 I CB 1.692 39.538 38.000 -0.257 0.000 1.365 771 I HN 0.257 nan 8.210 nan 0.000 0.469 772 M N 5.924 125.496 119.600 -0.047 0.000 2.259 772 M HA 0.480 4.961 4.480 0.003 0.000 0.304 772 M C -1.237 175.036 176.300 -0.045 0.000 1.019 772 M CA -0.515 54.769 55.300 -0.027 0.000 0.922 772 M CB 1.559 34.166 32.600 0.012 0.000 1.600 772 M HN 0.497 nan 8.290 nan 0.000 0.433 773 R N 3.053 123.514 120.500 -0.065 0.000 2.297 773 R HA 0.691 5.033 4.340 0.003 0.000 0.308 773 R C -1.252 175.024 176.300 -0.038 0.000 1.029 773 R CA -0.589 55.465 56.100 -0.077 0.000 0.929 773 R CB 1.486 31.677 30.300 -0.181 0.000 1.046 773 R HN 0.503 nan 8.270 nan 0.000 0.461 774 V N 2.727 122.629 119.914 -0.020 0.000 2.709 774 V HA 0.194 4.316 4.120 0.003 0.000 0.308 774 V C -0.188 175.911 176.094 0.009 0.000 1.062 774 V CA -1.158 61.141 62.300 -0.002 0.000 0.901 774 V CB 1.976 33.800 31.823 0.001 0.000 1.003 774 V HN 0.753 nan 8.190 nan 0.000 0.425 775 N N 2.061 120.774 118.700 0.021 0.000 2.518 775 N HA -0.002 4.740 4.740 0.003 0.000 0.266 775 N C 1.513 177.036 175.510 0.021 0.000 1.196 775 N CA 0.695 53.764 53.050 0.030 0.000 0.947 775 N CB 1.697 40.208 38.487 0.040 0.000 1.098 775 N HN 0.866 nan 8.380 nan 0.000 0.450 776 S N 4.174 119.887 115.700 0.021 0.000 2.392 776 S HA -0.201 4.270 4.470 0.003 0.000 0.232 776 S C 2.001 176.609 174.600 0.014 0.000 1.041 776 S CA 0.981 59.191 58.200 0.016 0.000 1.026 776 S CB -0.403 62.806 63.200 0.016 0.000 0.845 776 S HN 0.679 nan 8.310 nan 0.000 0.465 777 I N 2.314 122.892 120.570 0.014 0.000 2.252 777 I HA -0.149 4.022 4.170 0.003 0.000 0.245 777 I C 2.130 178.252 176.117 0.009 0.000 1.102 777 I CA 1.579 62.884 61.300 0.010 0.000 1.385 777 I CB -0.425 37.579 38.000 0.006 0.000 1.064 777 I HN 0.278 nan 8.210 nan 0.000 0.414 778 D N 1.068 121.474 120.400 0.010 0.000 2.183 778 D HA -0.085 4.557 4.640 0.003 0.000 0.203 778 D C 2.225 178.533 176.300 0.014 0.000 0.969 778 D CA 1.339 55.344 54.000 0.010 0.000 0.842 778 D CB -0.002 40.803 40.800 0.008 0.000 0.957 778 D HN 0.336 nan 8.370 nan 0.000 0.484 779 A N 1.435 124.263 122.820 0.014 0.000 1.873 779 A HA -0.176 4.146 4.320 0.003 0.000 0.215 779 A C 2.155 179.750 177.584 0.018 0.000 1.186 779 A CA 1.260 53.308 52.037 0.017 0.000 0.616 779 A CB -0.376 18.633 19.000 0.015 0.000 0.823 779 A HN 0.032 nan 8.150 nan 0.000 0.442 780 E N 0.684 120.893 120.200 0.015 0.000 2.110 780 E HA -0.158 4.194 4.350 0.003 0.000 0.193 780 E C 2.067 178.676 176.600 0.015 0.000 0.988 780 E CA 1.360 57.769 56.400 0.014 0.000 0.804 780 E CB -0.387 29.319 29.700 0.011 0.000 0.745 780 E HN 0.447 nan 8.360 nan 0.000 0.458 781 A N 0.783 123.612 122.820 0.015 0.000 2.125 781 A HA -0.099 4.223 4.320 0.003 0.000 0.219 781 A C 1.950 179.547 177.584 0.022 0.000 1.156 781 A CA 1.068 53.114 52.037 0.015 0.000 0.671 781 A CB -0.246 18.761 19.000 0.012 0.000 0.794 781 A HN 0.167 nan 8.150 nan 0.000 0.459 782 R N -1.799 118.717 120.500 0.027 0.000 2.543 782 R HA 0.285 4.626 4.340 0.003 0.000 0.323 782 R C 0.980 177.303 176.300 0.037 0.000 1.002 782 R CA 0.391 56.513 56.100 0.037 0.000 1.106 782 R CB 0.273 30.600 30.300 0.045 0.000 1.280 782 R HN 0.535 nan 8.270 nan 0.000 0.549 783 G N 1.954 110.771 108.800 0.028 0.000 2.225 783 G HA2 -0.285 3.677 3.960 0.003 0.000 0.267 783 G HA3 -0.285 3.677 3.960 0.003 0.000 0.267 783 G C 0.098 175.015 174.900 0.028 0.000 1.024 783 G CA 0.129 45.245 45.100 0.026 0.000 0.784 783 G HN 0.279 nan 8.290 nan 0.000 0.507 784 I N 0.183 120.770 120.570 0.029 0.000 2.331 784 I HA 0.377 4.548 4.170 0.003 0.000 0.292 784 I C 0.605 176.735 176.117 0.022 0.000 0.998 784 I CA -0.359 60.958 61.300 0.030 0.000 1.267 784 I CB 1.226 39.246 38.000 0.033 0.000 1.386 784 I HN -0.020 nan 8.210 nan 0.000 0.476 785 K N 4.377 124.789 120.400 0.020 0.000 2.281 785 K HA 0.300 4.621 4.320 0.003 0.000 0.242 785 K C -0.210 176.397 176.600 0.013 0.000 0.971 785 K CA -1.050 55.246 56.287 0.015 0.000 0.834 785 K CB 1.385 33.893 32.500 0.013 0.000 1.181 785 K HN 0.483 nan 8.250 nan 0.000 0.435 786 N N 0.898 119.604 118.700 0.010 0.000 2.359 786 N HA -0.103 4.639 4.740 0.003 0.000 0.261 786 N C 0.600 176.116 175.510 0.010 0.000 1.267 786 N CA 1.827 54.882 53.050 0.008 0.000 0.864 786 N CB 0.461 38.952 38.487 0.006 0.000 1.063 786 N HN 0.863 nan 8.380 nan 0.000 0.474 787 G N 2.892 111.698 108.800 0.010 0.000 2.234 787 G HA2 -0.217 3.744 3.960 0.003 0.000 0.235 787 G HA3 -0.217 3.744 3.960 0.003 0.000 0.235 787 G C -0.173 174.732 174.900 0.008 0.000 0.997 787 G CA -0.053 45.055 45.100 0.013 0.000 0.623 787 G HN 0.630 nan 8.290 nan 0.000 0.514 788 D N 0.697 121.103 120.400 0.009 0.000 2.382 788 D HA 0.425 5.067 4.640 0.003 0.000 0.240 788 D C 1.044 177.343 176.300 -0.002 0.000 1.146 788 D CA 0.032 54.038 54.000 0.011 0.000 0.897 788 D CB 0.804 41.619 40.800 0.025 0.000 1.197 788 D HN 0.296 nan 8.370 nan 0.000 0.432 789 L N 2.388 123.611 121.223 -0.000 0.000 2.290 789 L HA 0.383 4.725 4.340 0.003 0.000 0.284 789 L C 0.526 177.455 176.870 0.097 0.000 1.078 789 L CA -0.459 54.367 54.840 -0.023 0.000 0.815 789 L CB 0.311 42.366 42.059 -0.006 0.000 1.162 789 L HN 0.257 nan 8.230 nan 0.000 0.435 790 I N 0.808 121.409 120.570 0.051 0.000 3.067 790 I HA 0.628 4.799 4.170 0.003 0.000 0.312 790 I C -0.623 175.520 176.117 0.043 0.000 1.073 790 I CA -1.061 60.297 61.300 0.096 0.000 1.016 790 I CB 2.226 40.263 38.000 0.062 0.000 1.227 790 I HN 0.580 nan 8.210 nan 0.000 0.456 791 R N 3.022 123.576 120.500 0.089 0.000 2.337 791 R HA 0.741 5.083 4.340 0.003 0.000 0.319 791 R C -1.298 175.072 176.300 0.116 0.000 0.954 791 R CA -0.476 55.636 56.100 0.020 0.000 0.840 791 R CB 1.637 31.957 30.300 0.032 0.000 1.164 791 R HN 0.959 nan 8.270 nan 0.000 0.472 792 A N 4.741 127.584 122.820 0.038 0.000 2.290 792 A HA 0.551 4.873 4.320 0.003 0.000 0.310 792 A C -1.313 176.287 177.584 0.027 0.000 1.202 792 A CA -0.491 51.545 52.037 -0.001 0.000 0.837 792 A CB 0.355 19.326 19.000 -0.048 0.000 1.139 792 A HN 0.804 nan 8.150 nan 0.000 0.509 793 Y N 0.707 120.920 120.300 -0.146 0.000 2.689 793 Y HA 0.763 5.315 4.550 0.002 0.000 0.333 793 Y C -0.640 175.044 175.900 -0.359 0.000 1.208 793 Y CA -1.013 56.965 58.100 -0.204 0.000 1.055 793 Y CB 1.114 39.488 38.460 -0.143 0.000 1.304 793 Y HN 0.819 nan 8.280 nan 0.000 0.455 794 N N -1.836 116.680 118.700 -0.307 0.000 3.496 794 N HA 0.195 4.936 4.740 0.003 0.000 0.331 794 N C -0.698 174.694 175.510 -0.197 0.000 1.532 794 N CA -0.297 52.203 53.050 -0.917 0.000 0.863 794 N CB 0.039 37.892 38.487 -1.056 0.000 1.927 794 N HN 0.527 nan 8.380 nan 0.000 0.529 795 D N -0.395 119.947 120.400 -0.097 0.000 2.263 795 D HA -0.037 4.604 4.640 0.003 0.000 0.208 795 D C 1.198 177.587 176.300 0.149 0.000 0.971 795 D CA 1.008 55.113 54.000 0.174 0.000 0.867 795 D CB -0.027 40.888 40.800 0.191 0.000 0.929 795 D HN 0.433 nan 8.370 nan 0.000 0.492 796 R N -0.078 120.408 120.500 -0.023 0.000 2.153 796 R HA 0.281 4.622 4.340 0.003 0.000 0.218 796 R C 1.307 177.396 176.300 -0.353 0.000 1.072 796 R CA 0.720 56.762 56.100 -0.097 0.000 0.990 796 R CB 0.426 30.659 30.300 -0.112 0.000 0.889 796 R HN 0.117 nan 8.270 nan 0.000 0.452 797 G N -1.358 107.085 108.800 -0.596 0.000 2.327 797 G HA2 0.212 4.173 3.960 0.003 0.000 0.291 797 G HA3 0.212 4.173 3.960 0.003 0.000 0.291 797 G C -1.444 173.055 174.900 -0.669 0.000 1.290 797 G CA -0.766 43.552 45.100 -1.303 0.000 0.857 797 G HN -0.023 nan 8.290 nan 0.000 0.520 798 S N -1.355 114.052 115.700 -0.489 0.000 2.541 798 S HA 0.768 5.239 4.470 0.003 0.000 0.280 798 S C -0.771 173.739 174.600 -0.150 0.000 1.112 798 S CA -0.522 57.579 58.200 -0.165 0.000 0.925 798 S CB 1.949 65.099 63.200 -0.084 0.000 1.067 798 S HN 1.050 nan 8.310 nan 0.000 0.479 799 V N 3.940 123.776 119.914 -0.130 0.000 2.638 799 V HA 0.505 4.627 4.120 0.003 0.000 0.306 799 V C -0.906 175.095 176.094 -0.156 0.000 1.052 799 V CA -0.817 61.407 62.300 -0.126 0.000 0.885 799 V CB 1.776 33.543 31.823 -0.092 0.000 0.999 799 V HN 0.729 nan 8.190 nan 0.000 0.424 800 I N 5.850 126.290 120.570 -0.217 0.000 2.342 800 I HA 0.557 4.729 4.170 0.003 0.000 0.291 800 I C -0.145 175.948 176.117 -0.039 0.000 1.010 800 I CA -0.086 61.029 61.300 -0.308 0.000 1.308 800 I CB 0.889 38.497 38.000 -0.654 0.000 1.400 800 I HN 0.447 nan 8.210 nan 0.000 0.488 801 L N 4.383 125.590 121.223 -0.027 0.000 2.341 801 L HA 0.800 5.141 4.340 0.003 0.000 0.254 801 L C -0.079 176.798 176.870 0.012 0.000 1.040 801 L CA -0.967 53.930 54.840 0.095 0.000 0.837 801 L CB 1.925 44.050 42.059 0.111 0.000 1.425 801 L HN 0.598 nan 8.230 nan 0.000 0.414 802 A N 0.841 123.699 122.820 0.064 0.000 2.274 802 A HA 0.813 5.134 4.320 0.003 0.000 0.309 802 A C -0.104 177.485 177.584 0.009 0.000 1.226 802 A CA -0.359 51.685 52.037 0.012 0.000 0.853 802 A CB 0.887 19.926 19.000 0.064 0.000 1.146 802 A HN 0.720 nan 8.150 nan 0.000 0.518 803 A N 2.255 125.076 122.820 0.001 0.000 2.363 803 A HA 0.548 4.870 4.320 0.003 0.000 0.270 803 A C 0.133 177.714 177.584 -0.005 0.000 1.121 803 A CA -0.239 51.798 52.037 0.001 0.000 0.800 803 A CB 0.273 19.279 19.000 0.009 0.000 1.052 803 A HN 0.853 nan 8.150 nan 0.000 0.493 804 Q N 2.787 122.578 119.800 -0.015 0.000 2.401 804 Q HA 0.466 4.807 4.340 0.003 0.000 0.260 804 Q C -1.513 174.478 176.000 -0.015 0.000 1.034 804 Q CA -0.475 55.318 55.803 -0.017 0.000 0.737 804 Q CB 1.241 29.961 28.738 -0.031 0.000 1.227 804 Q HN 0.560 nan 8.270 nan 0.000 0.488 805 V N 3.578 123.489 119.914 -0.006 0.000 2.479 805 V HA 0.251 4.373 4.120 0.003 0.000 0.281 805 V C 0.426 176.518 176.094 -0.003 0.000 1.031 805 V CA 0.356 62.656 62.300 -0.001 0.000 1.038 805 V CB 0.986 32.812 31.823 0.004 0.000 0.981 805 V HN 0.776 nan 8.190 nan 0.000 0.478 806 T N 2.924 117.477 114.554 -0.001 0.000 2.838 806 T HA 0.421 4.773 4.350 0.003 0.000 0.292 806 T C 0.264 174.975 174.700 0.018 0.000 1.113 806 T CA -0.513 61.586 62.100 -0.002 0.000 1.008 806 T CB 2.092 70.950 68.868 -0.016 0.000 1.259 806 T HN 0.644 nan 8.240 nan 0.000 0.520 807 E N 0.480 120.690 120.200 0.017 0.000 2.511 807 E HA 0.180 4.532 4.350 0.003 0.000 0.209 807 E C 1.124 177.787 176.600 0.104 0.000 0.986 807 E CA 0.153 56.588 56.400 0.058 0.000 0.974 807 E CB 0.002 29.729 29.700 0.046 0.000 1.030 807 E HN 0.591 nan 8.360 nan 0.000 0.490 808 C N 1.550 120.855 119.300 0.009 0.000 2.399 808 C HA 0.269 4.730 4.460 0.003 0.000 0.348 808 C C 0.736 175.853 174.990 0.211 0.000 1.318 808 C CA 0.024 58.974 59.018 -0.114 0.000 1.621 808 C CB -1.884 25.689 27.740 -0.279 0.000 1.683 808 C HN 0.127 nan 8.230 nan 0.000 0.595 809 L N -0.087 121.349 121.223 0.356 0.000 2.505 809 L HA 0.332 4.673 4.340 0.003 0.000 0.259 809 L C -0.315 176.690 176.870 0.226 0.000 0.952 809 L CA -0.383 54.658 54.840 0.335 0.000 0.840 809 L CB 1.490 43.650 42.059 0.169 0.000 1.358 809 L HN 0.085 nan 8.230 nan 0.000 0.409 810 Q N 3.116 122.994 119.800 0.129 0.000 2.332 810 Q HA 0.263 4.605 4.340 0.003 0.000 0.263 810 Q C -2.303 173.710 176.000 0.022 0.000 0.979 810 Q CA -1.396 54.416 55.803 0.015 0.000 0.885 810 Q CB 1.161 29.859 28.738 -0.065 0.000 1.218 810 Q HN 0.224 nan 8.270 nan 0.000 0.405 811 P HA -0.041 nan 4.420 nan 0.000 0.262 811 P C 0.044 177.340 177.300 -0.007 0.000 1.182 811 P CA 1.509 64.611 63.100 0.004 0.000 0.761 811 P CB 0.431 32.127 31.700 -0.006 0.000 0.795 812 G N 1.431 110.230 108.800 -0.002 0.000 2.179 812 G HA2 -0.167 3.795 3.960 0.003 0.000 0.220 812 G HA3 -0.167 3.795 3.960 0.003 0.000 0.220 812 G C 0.114 175.011 174.900 -0.005 0.000 0.990 812 G CA -0.114 44.980 45.100 -0.010 0.000 0.646 812 G HN 0.600 nan 8.290 nan 0.000 0.517 813 T N 0.964 115.524 114.554 0.009 0.000 2.807 813 T HA 0.670 5.021 4.350 0.003 0.000 0.279 813 T C 0.145 174.860 174.700 0.026 0.000 0.993 813 T CA 0.124 62.236 62.100 0.019 0.000 0.970 813 T CB 2.457 71.351 68.868 0.043 0.000 0.950 813 T HN 1.333 nan 8.240 nan 0.000 0.441 814 V N 0.569 120.490 119.914 0.011 0.000 2.919 814 V HA 0.735 4.857 4.120 0.003 0.000 0.316 814 V C -0.793 175.311 176.094 0.016 0.000 1.077 814 V CA -0.869 61.434 62.300 0.005 0.000 0.977 814 V CB 2.103 33.915 31.823 -0.018 0.000 1.039 814 V HN 0.954 nan 8.190 nan 0.000 0.441 815 H N 1.537 120.513 119.070 -0.156 0.000 2.771 815 H HA 0.732 5.290 4.556 0.003 0.000 0.361 815 H C -1.596 173.571 175.328 -0.269 0.000 1.108 815 H CA -0.010 55.886 56.048 -0.252 0.000 1.201 815 H CB 2.192 31.680 29.762 -0.457 0.000 1.681 815 H HN 0.955 nan 8.280 nan 0.000 0.534 816 S N 4.985 120.399 115.700 -0.478 0.000 2.626 816 S HA 0.296 4.767 4.470 0.003 0.000 0.275 816 S C -1.342 173.157 174.600 -0.168 0.000 1.175 816 S CA -0.526 57.550 58.200 -0.207 0.000 0.982 816 S CB 0.320 63.550 63.200 0.050 0.000 1.093 816 S HN 0.526 nan 8.310 nan 0.000 0.472 817 Y N 2.725 123.076 120.300 0.084 0.000 2.550 817 Y HA 0.156 4.708 4.550 0.003 0.000 0.343 817 Y C 1.356 177.491 175.900 0.391 0.000 1.245 817 Y CA 0.158 58.386 58.100 0.213 0.000 1.462 817 Y CB 0.564 39.193 38.460 0.282 0.000 1.340 817 Y HN 0.775 nan 8.280 nan 0.000 0.604 818 E N -1.080 119.346 120.200 0.376 0.000 2.961 818 E HA 0.470 4.822 4.350 0.003 0.000 0.254 818 E C -0.067 176.583 176.600 0.084 0.000 1.192 818 E CA -0.280 56.194 56.400 0.123 0.000 1.069 818 E CB 0.698 30.416 29.700 0.031 0.000 1.338 818 E HN 0.502 nan 8.360 nan 0.000 0.596 819 S N -2.341 113.312 115.700 -0.077 0.000 3.361 819 S HA -0.238 4.233 4.470 0.003 0.000 0.288 819 S C 0.250 174.724 174.600 -0.209 0.000 1.269 819 S CA 0.523 58.674 58.200 -0.082 0.000 0.976 819 S CB -2.609 60.637 63.200 0.076 0.000 1.162 819 S HN 0.793 nan 8.310 nan 0.000 0.643 820 C N 2.238 121.221 119.300 -0.528 0.000 2.538 820 C HA 0.452 4.913 4.460 0.003 0.000 0.408 820 C C 1.859 176.636 174.990 -0.356 0.000 1.421 820 C CA 0.455 59.007 59.018 -0.777 0.000 1.642 820 C CB -0.319 26.750 27.740 -1.118 0.000 2.553 820 C HN 0.788 nan 8.230 nan 0.000 0.604 821 A N 4.792 127.473 122.820 -0.231 0.000 2.178 821 A HA 0.311 4.632 4.320 0.003 0.000 0.211 821 A C 0.613 178.117 177.584 -0.134 0.000 1.157 821 A CA 0.417 52.358 52.037 -0.160 0.000 0.780 821 A CB -0.028 18.883 19.000 -0.148 0.000 0.828 821 A HN 0.819 nan 8.150 nan 0.000 0.476 822 V N 0.556 120.389 119.914 -0.135 0.000 2.350 822 V HA 0.261 4.383 4.120 0.003 0.000 0.276 822 V C -0.831 175.251 176.094 -0.020 0.000 1.028 822 V CA -0.528 61.725 62.300 -0.078 0.000 0.860 822 V CB 0.678 32.460 31.823 -0.068 0.000 0.990 822 V HN 0.383 nan 8.190 nan 0.000 0.453 823 Y N 4.278 124.504 120.300 -0.124 0.000 2.369 823 Y HA 0.617 5.168 4.550 0.002 0.000 0.337 823 Y C -0.378 175.480 175.900 -0.070 0.000 0.961 823 Y CA -1.314 56.730 58.100 -0.094 0.000 1.186 823 Y CB 1.331 39.755 38.460 -0.060 0.000 1.139 823 Y HN 0.692 nan 8.280 nan 0.000 0.494 824 D N 8.938 129.047 120.400 -0.485 0.000 2.405 824 D HA 0.352 4.993 4.640 0.003 0.000 0.264 824 D C -3.095 172.928 176.300 -0.461 0.000 1.240 824 D CA -2.252 51.505 54.000 -0.406 0.000 0.893 824 D CB 1.297 42.007 40.800 -0.151 0.000 1.198 824 D HN 0.228 nan 8.370 nan 0.000 0.514 825 P HA 0.134 nan 4.420 nan 0.000 0.268 825 P C 0.951 178.150 177.300 -0.169 0.000 1.205 825 P CA -0.241 62.647 63.100 -0.355 0.000 0.771 825 P CB 1.037 32.561 31.700 -0.293 0.000 0.858 826 L N 0.684 121.865 121.223 -0.071 0.000 2.446 826 L HA 0.200 4.542 4.340 0.003 0.000 0.219 826 L C 1.435 178.321 176.870 0.026 0.000 1.116 826 L CA 0.769 55.607 54.840 -0.004 0.000 0.844 826 L CB -0.405 41.700 42.059 0.077 0.000 0.970 826 L HN 0.552 nan 8.230 nan 0.000 0.457 827 G N -1.123 107.696 108.800 0.032 0.000 3.214 827 G HA2 0.232 4.193 3.960 0.003 0.000 0.188 827 G HA3 0.232 4.193 3.960 0.003 0.000 0.188 827 G C -0.724 174.206 174.900 0.049 0.000 1.126 827 G CA -0.209 44.919 45.100 0.047 0.000 0.796 827 G HN -0.144 nan 8.290 nan 0.000 0.631 828 T N 1.749 116.349 114.554 0.076 0.000 2.902 828 T HA 0.454 4.806 4.350 0.003 0.000 0.301 828 T C 0.779 175.568 174.700 0.148 0.000 1.012 828 T CA 0.479 62.638 62.100 0.098 0.000 1.151 828 T CB 0.819 69.748 68.868 0.102 0.000 0.946 828 T HN 0.888 nan 8.240 nan 0.000 0.542 829 A N 2.698 125.628 122.820 0.183 0.000 2.540 829 A HA 0.475 4.797 4.320 0.003 0.000 0.239 829 A C 1.708 179.505 177.584 0.355 0.000 1.061 829 A CA 0.193 52.434 52.037 0.340 0.000 0.758 829 A CB -0.844 18.428 19.000 0.454 0.000 0.991 829 A HN 1.656 nan 8.150 nan 0.000 0.502 830 G N 1.720 110.764 108.800 0.407 0.000 2.189 830 G HA2 -0.301 3.661 3.960 0.003 0.000 0.267 830 G HA3 -0.301 3.661 3.960 0.003 0.000 0.267 830 G C 0.651 175.684 174.900 0.222 0.000 0.975 830 G CA 1.063 46.316 45.100 0.254 0.000 0.644 830 G HN 0.859 nan 8.290 nan 0.000 0.537 831 K N -0.226 120.320 120.400 0.245 0.000 2.477 831 K HA 0.340 4.662 4.320 0.003 0.000 0.208 831 K C 0.622 177.417 176.600 0.326 0.000 1.117 831 K CA 0.644 57.088 56.287 0.262 0.000 1.039 831 K CB 1.079 33.685 32.500 0.177 0.000 0.937 831 K HN 0.554 nan 8.250 nan 0.000 0.570 832 S N -0.439 115.445 115.700 0.307 0.000 2.697 832 S HA 0.728 5.200 4.470 0.003 0.000 0.289 832 S C -0.400 174.357 174.600 0.261 0.000 1.149 832 S CA -1.073 57.312 58.200 0.308 0.000 0.850 832 S CB 1.655 64.963 63.200 0.180 0.000 1.151 832 S HN 0.084 nan 8.310 nan 0.000 0.491 833 A N 0.503 123.478 122.820 0.258 0.000 2.462 833 A HA 0.480 4.801 4.320 0.003 0.000 0.243 833 A C -0.107 177.474 177.584 -0.004 0.000 1.076 833 A CA 0.062 52.168 52.037 0.115 0.000 0.773 833 A CB -0.527 18.555 19.000 0.138 0.000 1.010 833 A HN 0.874 nan 8.150 nan 0.000 0.493 834 D N -0.230 120.131 120.400 -0.064 0.000 2.192 834 D HA 0.443 5.084 4.640 0.003 0.000 0.246 834 D C 0.884 177.093 176.300 -0.151 0.000 1.042 834 D CA -0.613 53.316 54.000 -0.119 0.000 0.847 834 D CB 0.939 41.723 40.800 -0.026 0.000 1.186 834 D HN 0.512 nan 8.370 nan 0.000 0.461 835 R N 2.089 122.481 120.500 -0.179 0.000 2.437 835 R HA 0.309 4.651 4.340 0.003 0.000 0.257 835 R C 1.353 177.640 176.300 -0.022 0.000 0.927 835 R CA -0.163 55.851 56.100 -0.143 0.000 1.078 835 R CB 0.290 30.423 30.300 -0.278 0.000 1.161 835 R HN 0.399 nan 8.270 nan 0.000 0.529 836 G N 0.967 109.739 108.800 -0.046 0.000 2.408 836 G HA2 0.094 4.055 3.960 0.003 0.000 0.217 836 G HA3 0.094 4.055 3.960 0.003 0.000 0.217 836 G C 1.074 175.950 174.900 -0.040 0.000 1.150 836 G CA 0.807 45.908 45.100 0.002 0.000 0.776 836 G HN 0.597 nan 8.290 nan 0.000 0.542 837 G N -2.259 106.473 108.800 -0.114 0.000 2.155 837 G HA2 -0.183 3.779 3.960 0.003 0.000 0.130 837 G HA3 -0.183 3.779 3.960 0.003 0.000 0.130 837 G C 0.168 174.730 174.900 -0.563 0.000 1.027 837 G CA -0.153 44.779 45.100 -0.281 0.000 0.705 837 G HN 0.516 nan 8.290 nan 0.000 0.496 838 C N 2.499 121.612 119.300 -0.312 0.000 2.612 838 C HA 0.258 4.720 4.460 0.003 0.000 0.403 838 C C 2.249 177.108 174.990 -0.219 0.000 1.056 838 C CA -0.500 58.350 59.018 -0.280 0.000 1.256 838 C CB -1.771 25.897 27.740 -0.119 0.000 1.741 838 C HN 0.449 nan 8.230 nan 0.000 0.542 839 I N 2.660 123.081 120.570 -0.248 0.000 2.423 839 I HA -0.129 4.043 4.170 0.003 0.000 0.254 839 I C 2.092 178.132 176.117 -0.129 0.000 1.151 839 I CA 1.409 62.627 61.300 -0.138 0.000 1.421 839 I CB -0.628 37.335 38.000 -0.062 0.000 1.079 839 I HN 0.614 nan 8.210 nan 0.000 0.431 840 N N 0.853 119.463 118.700 -0.149 0.000 2.609 840 N HA -0.055 4.687 4.740 0.003 0.000 0.190 840 N C 1.767 177.199 175.510 -0.130 0.000 1.157 840 N CA 0.518 53.487 53.050 -0.134 0.000 0.918 840 N CB -0.048 38.344 38.487 -0.158 0.000 0.978 840 N HN 0.423 nan 8.380 nan 0.000 0.448 841 I N 0.119 120.608 120.570 -0.135 0.000 2.546 841 I HA -0.178 3.994 4.170 0.003 0.000 0.255 841 I C 1.509 177.539 176.117 -0.144 0.000 1.163 841 I CA 0.801 62.021 61.300 -0.134 0.000 1.457 841 I CB 0.124 38.044 38.000 -0.134 0.000 1.092 841 I HN 0.088 nan 8.210 nan 0.000 0.434 842 L N -0.216 120.924 121.223 -0.138 0.000 2.529 842 L HA 0.065 4.406 4.340 0.003 0.000 0.223 842 L C 1.152 177.960 176.870 -0.103 0.000 1.113 842 L CA -0.028 54.726 54.840 -0.142 0.000 0.861 842 L CB -0.635 41.333 42.059 -0.151 0.000 1.012 842 L HN 0.255 nan 8.230 nan 0.000 0.461 843 T N -1.183 113.324 114.554 -0.079 0.000 2.913 843 T HA 0.247 4.599 4.350 0.003 0.000 0.297 843 T C -2.401 172.297 174.700 -0.004 0.000 1.029 843 T CA -1.745 60.331 62.100 -0.040 0.000 1.104 843 T CB 0.765 69.609 68.868 -0.040 0.000 0.964 843 T HN -0.106 nan 8.240 nan 0.000 0.532 844 P HA 0.170 nan 4.420 nan 0.000 0.271 844 P C -0.147 177.213 177.300 0.100 0.000 1.216 844 P CA -0.167 63.013 63.100 0.133 0.000 0.771 844 P CB 0.697 32.614 31.700 0.362 0.000 0.864 845 D N 2.015 122.424 120.400 0.015 0.000 2.349 845 D HA 0.003 4.644 4.640 0.003 0.000 0.214 845 D C 0.764 176.987 176.300 -0.129 0.000 1.063 845 D CA -0.086 53.879 54.000 -0.059 0.000 0.847 845 D CB -0.186 40.544 40.800 -0.117 0.000 0.933 845 D HN 0.317 nan 8.370 nan 0.000 0.513 846 R N 0.535 120.977 120.500 -0.097 0.000 2.537 846 R HA 0.074 4.416 4.340 0.003 0.000 0.280 846 R C -0.446 175.832 176.300 -0.037 0.000 1.058 846 R CA -0.385 55.563 56.100 -0.252 0.000 1.057 846 R CB 0.241 30.166 30.300 -0.626 0.000 0.973 846 R HN 0.015 nan 8.270 nan 0.000 0.438 847 Y N 3.570 123.811 120.300 -0.098 0.000 2.550 847 Y HA -0.107 4.445 4.550 0.003 0.000 0.343 847 Y C 1.958 177.918 175.900 0.100 0.000 1.245 847 Y CA -0.532 57.552 58.100 -0.027 0.000 1.462 847 Y CB 0.595 38.998 38.460 -0.095 0.000 1.340 847 Y HN 0.587 nan 8.280 nan 0.000 0.604 848 I N 0.818 121.582 120.570 0.324 0.000 2.185 848 I HA -0.298 3.874 4.170 0.003 0.000 0.246 848 I C 1.010 177.358 176.117 0.385 0.000 1.088 848 I CA 1.717 63.244 61.300 0.379 0.000 1.347 848 I CB -0.370 37.717 38.000 0.145 0.000 1.041 848 I HN 0.564 nan 8.210 nan 0.000 0.415 849 S N -1.494 114.288 115.700 0.138 0.000 2.705 849 S HA 0.269 4.740 4.470 0.003 0.000 0.280 849 S C 0.457 175.040 174.600 -0.029 0.000 1.174 849 S CA -0.874 57.388 58.200 0.104 0.000 0.823 849 S CB 1.897 65.210 63.200 0.188 0.000 1.162 849 S HN 0.060 nan 8.310 nan 0.000 0.487 850 K N -0.539 119.816 120.400 -0.076 0.000 2.063 850 K HA -0.104 4.217 4.320 0.003 0.000 0.208 850 K C 0.691 177.026 176.600 -0.443 0.000 1.048 850 K CA 1.956 58.062 56.287 -0.302 0.000 0.928 850 K CB -0.328 31.900 32.500 -0.454 0.000 0.713 850 K HN 0.715 nan 8.250 nan 0.000 0.442 851 Y N -1.250 119.106 120.300 0.094 0.000 2.445 851 Y HA 0.366 4.917 4.550 0.003 0.000 0.247 851 Y C 0.268 176.088 175.900 -0.134 0.000 1.129 851 Y CA -0.281 57.870 58.100 0.085 0.000 1.251 851 Y CB 0.727 39.385 38.460 0.331 0.000 1.176 851 Y HN -0.030 nan 8.280 nan 0.000 0.522 852 A N 0.029 122.762 122.820 -0.145 0.000 2.807 852 A HA 0.310 4.632 4.320 0.003 0.000 0.307 852 A C -0.068 176.788 177.584 -1.212 0.000 1.532 852 A CA -0.364 51.318 52.037 -0.591 0.000 1.215 852 A CB -1.163 17.727 19.000 -0.182 0.000 1.127 852 A HN 0.474 nan 8.150 nan 0.000 0.543 853 C N 3.075 121.265 119.300 -1.850 0.000 3.305 853 C HA 0.462 4.924 4.460 0.003 0.000 0.566 853 C C 1.431 175.743 174.990 -1.131 0.000 1.178 853 C CA -0.085 57.807 59.018 -1.877 0.000 1.317 853 C CB -1.975 24.972 27.740 -1.320 0.000 1.634 853 C HN 0.860 nan 8.230 nan 0.000 0.643 854 G N 0.921 109.260 108.800 -0.768 0.000 2.685 854 G HA2 0.689 4.651 3.960 0.003 0.000 0.298 854 G HA3 0.689 4.651 3.960 0.003 0.000 0.298 854 G C -0.474 174.533 174.900 0.177 0.000 1.277 854 G CA -0.824 44.245 45.100 -0.051 0.000 0.986 854 G HN 0.521 nan 8.290 nan 0.000 0.487 855 M N 0.236 119.963 119.600 0.211 0.000 2.211 855 M HA 0.665 5.146 4.480 0.003 0.000 0.356 855 M C 0.115 176.505 176.300 0.151 0.000 1.216 855 M CA -0.513 54.891 55.300 0.174 0.000 1.134 855 M CB 1.881 34.547 32.600 0.110 0.000 1.564 855 M HN 0.437 nan 8.290 nan 0.000 0.463 856 A N 3.118 126.031 122.820 0.156 0.000 2.793 856 A HA 0.283 4.604 4.320 0.003 0.000 0.301 856 A C 0.464 178.056 177.584 0.014 0.000 1.172 856 A CA -0.664 51.419 52.037 0.076 0.000 0.973 856 A CB -0.751 18.299 19.000 0.082 0.000 1.164 856 A HN 1.016 nan 8.150 nan 0.000 0.542 857 N N 1.461 120.179 118.700 0.031 0.000 2.060 857 N HA -0.191 4.551 4.740 0.003 0.000 0.195 857 N C 1.000 176.498 175.510 -0.019 0.000 1.028 857 N CA 1.733 54.785 53.050 0.004 0.000 0.861 857 N CB -0.269 38.218 38.487 -0.000 0.000 1.029 857 N HN 0.467 nan 8.380 nan 0.000 0.428 858 N N 0.122 118.815 118.700 -0.012 0.000 2.627 858 N HA -0.042 4.699 4.740 0.003 0.000 0.196 858 N C -0.357 175.132 175.510 -0.034 0.000 1.268 858 N CA 0.679 53.719 53.050 -0.016 0.000 0.904 858 N CB -0.279 38.212 38.487 0.006 0.000 1.016 858 N HN 0.416 nan 8.380 nan 0.000 0.448 859 T N -1.933 112.577 114.554 -0.074 0.000 2.934 859 T HA 0.739 5.091 4.350 0.003 0.000 0.328 859 T C -0.541 174.101 174.700 -0.097 0.000 1.068 859 T CA -0.936 61.097 62.100 -0.113 0.000 1.018 859 T CB 1.594 70.337 68.868 -0.209 0.000 1.009 859 T HN 0.073 nan 8.240 nan 0.000 0.471 860 A N 4.252 127.034 122.820 -0.063 0.000 2.398 860 A HA 0.756 5.078 4.320 0.003 0.000 0.301 860 A C -0.636 176.924 177.584 -0.040 0.000 1.041 860 A CA -0.925 51.086 52.037 -0.043 0.000 0.711 860 A CB 1.199 20.166 19.000 -0.055 0.000 1.240 860 A HN 0.877 nan 8.150 nan 0.000 0.420 861 L N 3.141 124.356 121.223 -0.013 0.000 2.289 861 L HA 0.691 5.033 4.340 0.003 0.000 0.285 861 L C 0.156 176.988 176.870 -0.064 0.000 1.049 861 L CA -0.620 54.226 54.840 0.010 0.000 0.804 861 L CB 1.332 43.452 42.059 0.101 0.000 1.195 861 L HN 0.713 nan 8.230 nan 0.000 0.428 862 V N 0.139 120.006 119.914 -0.079 0.000 3.165 862 V HA 0.787 4.909 4.120 0.003 0.000 0.309 862 V C -1.316 174.688 176.094 -0.150 0.000 1.267 862 V CA -0.706 61.459 62.300 -0.226 0.000 1.067 862 V CB 2.276 33.958 31.823 -0.234 0.000 1.082 862 V HN 0.693 nan 8.190 nan 0.000 0.451 863 E N 0.408 120.390 120.200 -0.364 0.000 2.340 863 E HA 0.784 5.136 4.350 0.003 0.000 0.273 863 E C -1.121 175.238 176.600 -0.401 0.000 0.891 863 E CA -0.481 55.721 56.400 -0.329 0.000 0.757 863 E CB 1.916 31.394 29.700 -0.370 0.000 1.231 863 E HN 1.123 nan 8.360 nan 0.000 0.439 864 I N -0.385 120.109 120.570 -0.127 0.000 2.934 864 I HA 0.816 4.988 4.170 0.003 0.000 0.306 864 I C -1.014 175.173 176.117 0.118 0.000 1.110 864 I CA -0.866 60.439 61.300 0.008 0.000 1.019 864 I CB 2.284 40.285 38.000 0.003 0.000 1.227 864 I HN 0.654 nan 8.210 nan 0.000 0.434 865 E N 2.556 122.861 120.200 0.176 0.000 2.423 865 E HA 0.415 4.766 4.350 0.003 0.000 0.280 865 E C -1.707 174.990 176.600 0.162 0.000 1.030 865 E CA -1.264 55.239 56.400 0.171 0.000 0.812 865 E CB 1.575 31.411 29.700 0.226 0.000 1.313 865 E HN 0.539 nan 8.360 nan 0.000 0.456 866 K N 0.791 121.273 120.400 0.138 0.000 2.448 866 K HA 0.031 4.352 4.320 0.003 0.000 0.278 866 K C -0.735 176.000 176.600 0.226 0.000 1.009 866 K CA -0.243 56.131 56.287 0.145 0.000 0.995 866 K CB 0.460 33.017 32.500 0.094 0.000 0.917 866 K HN 0.458 nan 8.250 nan 0.000 0.481 867 W N 4.697 126.016 121.300 0.031 0.000 2.303 867 W HA 0.007 4.669 4.660 0.002 0.000 0.318 867 W C 0.421 176.977 176.519 0.062 0.000 1.362 867 W CA -0.690 56.689 57.345 0.055 0.000 1.234 867 W CB 0.256 29.733 29.460 0.029 0.000 1.248 867 W HN 0.685 nan 8.180 nan 0.000 0.546 868 D N 2.494 122.835 120.400 -0.098 0.000 2.347 868 D HA 0.116 4.758 4.640 0.003 0.000 0.213 868 D C 1.673 177.570 176.300 -0.672 0.000 0.985 868 D CA 0.890 54.724 54.000 -0.276 0.000 0.879 868 D CB -0.102 40.657 40.800 -0.069 0.000 0.919 868 D HN 0.692 nan 8.370 nan 0.000 0.526 869 G N -0.132 107.738 108.800 -1.550 0.000 2.201 869 G HA2 -0.248 3.713 3.960 0.003 0.000 0.212 869 G HA3 -0.248 3.713 3.960 0.003 0.000 0.212 869 G C -0.080 174.538 174.900 -0.471 0.000 0.994 869 G CA 0.012 44.188 45.100 -1.539 0.000 0.644 869 G HN 0.554 nan 8.290 nan 0.000 0.508 870 D N 0.802 121.115 120.400 -0.145 0.000 2.357 870 D HA 0.416 5.057 4.640 0.003 0.000 0.242 870 D C 1.796 178.253 176.300 0.261 0.000 1.153 870 D CA 0.297 54.243 54.000 -0.091 0.000 0.918 870 D CB 0.619 41.087 40.800 -0.554 0.000 1.181 870 D HN 0.445 nan 8.370 nan 0.000 0.435 871 K N 1.282 121.740 120.400 0.097 0.000 2.379 871 K HA -0.012 4.310 4.320 0.003 0.000 0.194 871 K C -0.078 176.687 176.600 0.275 0.000 1.031 871 K CA -0.185 56.238 56.287 0.228 0.000 1.037 871 K CB -0.166 32.410 32.500 0.126 0.000 0.824 871 K HN 0.468 nan 8.250 nan 0.000 0.516 872 Y N 2.067 122.445 120.300 0.130 0.000 2.988 872 Y HA -0.220 4.331 4.550 0.002 0.000 0.193 872 Y C -0.365 175.572 175.900 0.062 0.000 1.388 872 Y CA 0.563 58.713 58.100 0.084 0.000 0.904 872 Y CB -1.866 36.689 38.460 0.158 0.000 1.297 872 Y HN 0.408 nan 8.280 nan 0.000 0.432 873 E N 2.609 122.854 120.200 0.075 0.000 1.892 873 E HA 0.342 4.693 4.350 0.003 0.000 0.271 873 E C 0.818 177.394 176.600 -0.041 0.000 1.146 873 E CA 0.046 56.485 56.400 0.066 0.000 1.096 873 E CB -0.245 29.485 29.700 0.050 0.000 1.155 873 E HN 0.640 nan 8.360 nan 0.000 0.458 874 I N -0.701 119.743 120.570 -0.210 0.000 3.994 874 I HA 0.283 4.455 4.170 0.003 0.000 0.323 874 I C -0.821 174.994 176.117 -0.504 0.000 1.501 874 I CA -0.677 60.405 61.300 -0.364 0.000 1.112 874 I CB 0.059 37.803 38.000 -0.426 0.000 1.254 874 I HN 0.078 nan 8.210 nan 0.000 0.495 875 Y N 0.000 120.348 120.300 0.080 0.000 2.660 875 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 875 Y CA 0.000 58.140 58.100 0.067 0.000 1.940 875 Y CB 0.000 38.501 38.460 0.069 0.000 1.050 875 Y HN 0.000 nan 8.280 nan 0.000 0.758