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 3poc_1_B DATA FIRST_RESID 0 DATA SEQUENCE AMIRKYRYGA PFDTEALTEK IETAEEAFPY GEISQKEGFA FTYIMDEDDI DATA SEQUENCE VYGLGESNRG INKRGYCYIS NCTDDPIHTE DKRSLYGAHN FIIVSGKTTF DATA SEQUENCE GLFFDYPSKL TFDIGYTRMD TLKVSCENAD LDIYVIEGEN AYDIVKQFRR DATA SEQUENCE VIGRSYIPPK FAFGFGQSRW GYTTKEDFRA VAKGYRENHI PIDMIYMDID DATA SEQUENCE YMQDFKDFTV NEKNFPDFPE FVKEMKDQEL RLIPIIDAGV KVEKGYEVYE DATA SEQUENCE EGVKNNYFCK REDGSDFVAA VWPGDTHFPD MLNPEARKWF GDKYRFLIDQ DATA SEQUENCE GIEGFWNAMN EPAIFYSSEG LAEAKEFAGE FAKDTEGKIH PWAMQAKMKD DATA SEQUENCE IVNSPEDYKR FYHNVNGKKI RHDKVHNLFG YNMTRAAGEA FERIDPEKRF DATA SEQUENCE LMFSRSSYIG MHRYGGIWMG DNKSWWSHIL LNLKMLPSLN MCGFMYTGAD DATA SEQUENCE LGGFGDDTTR DLLLRFLALG VFTPLMRDHA AEGTREQECY QFENIEDFRS DATA SEQUENCE VINARYRLVP YLYSEYMKAA LNDDMYFKPL GFVYPDDKMA IRVEDQLMLG DATA SEQUENCE NEIMIAPVYE QNARGRYVYL PEEMKFIKFM PDGSISEEVL EKGVHYVDVA DATA SEQUENCE LNEVPLFIRS GKCIPVAEAA ECVKDIDTEN MQLIGYEGSS YTLYEDDGIH DATA SEQUENCE KDYDKKENYR VLTK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.600 177.584 0.027 0.000 1.274 0 A CA 0.000 52.046 52.037 0.015 0.000 0.836 0 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 1 M N 1.977 121.603 119.600 0.043 0.000 2.525 1 M HA 0.367 4.851 4.480 0.007 0.000 0.286 1 M C -2.130 174.218 176.300 0.081 0.000 1.019 1 M CA -0.132 55.199 55.300 0.052 0.000 0.865 1 M CB 1.515 34.146 32.600 0.052 0.000 1.851 1 M HN 0.706 nan 8.290 nan 0.000 0.544 2 I N 2.828 123.446 120.570 0.081 0.000 2.466 2 I HA 0.553 4.728 4.170 0.007 0.000 0.289 2 I C -0.343 175.836 176.117 0.103 0.000 1.026 2 I CA -0.736 60.640 61.300 0.127 0.000 1.078 2 I CB 2.406 40.493 38.000 0.145 0.000 1.249 2 I HN 0.581 nan 8.210 nan 0.000 0.429 3 R N 3.947 124.514 120.500 0.111 0.000 2.854 3 R HA 0.561 4.906 4.340 0.007 0.000 0.271 3 R C -0.863 175.408 176.300 -0.049 0.000 0.996 3 R CA -1.051 55.040 56.100 -0.015 0.000 0.961 3 R CB 2.954 33.208 30.300 -0.077 0.000 1.182 3 R HN 0.444 nan 8.270 nan 0.000 0.479 4 K N 2.301 122.537 120.400 -0.273 0.000 2.413 4 K HA 0.281 4.605 4.320 0.007 0.000 0.257 4 K C -1.569 174.743 176.600 -0.480 0.000 0.946 4 K CA -0.486 55.539 56.287 -0.436 0.000 0.823 4 K CB 0.922 33.111 32.500 -0.518 0.000 1.109 4 K HN 0.491 nan 8.250 nan 0.000 0.427 5 Y N 2.905 123.113 120.300 -0.152 0.000 2.335 5 Y HA 0.303 4.857 4.550 0.007 0.000 0.339 5 Y C 0.272 176.064 175.900 -0.181 0.000 0.987 5 Y CA -0.629 57.425 58.100 -0.076 0.000 1.140 5 Y CB 1.367 39.973 38.460 0.243 0.000 1.173 5 Y HN 0.446 nan 8.280 nan 0.000 0.486 6 R N 3.364 123.731 120.500 -0.223 0.000 2.346 6 R HA 0.456 4.801 4.340 0.007 0.000 0.311 6 R C -1.928 174.105 176.300 -0.445 0.000 0.983 6 R CA -0.538 55.438 56.100 -0.208 0.000 0.880 6 R CB 0.619 30.835 30.300 -0.140 0.000 1.100 6 R HN 0.646 nan 8.270 nan 0.000 0.453 7 Y N 3.686 123.998 120.300 0.020 0.000 2.341 7 Y HA 0.420 4.974 4.550 0.006 0.000 0.338 7 Y C 1.160 177.080 175.900 0.032 0.000 0.965 7 Y CA 0.439 58.562 58.100 0.038 0.000 1.108 7 Y CB 2.172 40.651 38.460 0.032 0.000 1.180 7 Y HN 1.030 nan 8.280 nan 0.000 0.458 8 G N 2.056 110.941 108.800 0.143 0.000 2.583 8 G HA2 -0.123 3.841 3.960 0.007 0.000 0.292 8 G HA3 -0.123 3.841 3.960 0.007 0.000 0.292 8 G C -0.250 174.697 174.900 0.078 0.000 1.203 8 G CA 0.024 45.191 45.100 0.111 0.000 0.987 8 G HN 1.367 nan 8.290 nan 0.000 0.554 9 A N 1.068 123.941 122.820 0.089 0.000 3.030 9 A HA 0.748 5.073 4.320 0.007 0.000 0.335 9 A C -2.127 175.516 177.584 0.097 0.000 1.089 9 A CA -0.403 51.678 52.037 0.073 0.000 0.807 9 A CB 0.970 20.009 19.000 0.064 0.000 1.099 9 A HN 0.544 nan 8.150 nan 0.000 0.474 10 P HA 0.175 nan 4.420 nan 0.000 0.269 10 P C -0.289 177.097 177.300 0.142 0.000 1.215 10 P CA -0.041 63.146 63.100 0.146 0.000 0.780 10 P CB 0.294 32.079 31.700 0.141 0.000 0.898 11 F N 1.485 121.454 119.950 0.031 0.000 2.484 11 F HA 0.093 4.620 4.527 0.002 0.000 0.360 11 F C 0.676 176.498 175.800 0.037 0.000 1.101 11 F CA -0.167 57.834 58.000 0.003 0.000 1.251 11 F CB 0.264 39.227 39.000 -0.061 0.000 1.132 11 F HN 0.255 nan 8.300 nan 0.000 0.570 12 D N 3.427 123.519 120.400 -0.513 0.000 2.359 12 D HA 0.070 4.715 4.640 0.007 0.000 0.250 12 D C 1.039 177.303 176.300 -0.060 0.000 1.264 12 D CA 0.427 54.292 54.000 -0.226 0.000 0.911 12 D CB 0.717 41.352 40.800 -0.275 0.000 1.056 12 D HN 0.644 nan 8.370 nan 0.000 0.499 13 T N 0.204 114.898 114.554 0.234 0.000 3.067 13 T HA -0.029 4.325 4.350 0.007 0.000 0.261 13 T C 0.757 175.696 174.700 0.398 0.000 1.110 13 T CA 0.076 62.398 62.100 0.371 0.000 1.113 13 T CB -0.186 68.977 68.868 0.491 0.000 0.917 13 T HN 0.618 nan 8.240 nan 0.000 0.499 14 E N 0.011 120.389 120.200 0.296 0.000 2.971 14 E HA -0.284 4.070 4.350 0.007 0.000 0.278 14 E C 1.326 178.144 176.600 0.363 0.000 1.009 14 E CA 0.205 56.771 56.400 0.277 0.000 0.862 14 E CB -1.935 27.896 29.700 0.218 0.000 1.436 14 E HN 0.696 nan 8.360 nan 0.000 0.434 15 A N 0.203 123.273 122.820 0.416 0.000 1.865 15 A HA -0.056 4.268 4.320 0.007 0.000 0.217 15 A C 1.103 178.727 177.584 0.067 0.000 1.191 15 A CA 1.242 53.462 52.037 0.305 0.000 0.623 15 A CB -0.041 19.231 19.000 0.454 0.000 0.826 15 A HN 0.170 nan 8.150 nan 0.000 0.444 16 L N -0.379 120.861 121.223 0.028 0.000 2.375 16 L HA 0.269 4.613 4.340 0.007 0.000 0.271 16 L C 1.744 178.589 176.870 -0.041 0.000 1.107 16 L CA 0.840 55.608 54.840 -0.119 0.000 0.806 16 L CB 1.500 43.457 42.059 -0.171 0.000 1.146 16 L HN 0.439 nan 8.230 nan 0.000 0.447 17 T N -2.339 112.162 114.554 -0.089 0.000 3.037 17 T HA 0.090 4.445 4.350 0.007 0.000 0.252 17 T C 0.538 175.210 174.700 -0.047 0.000 1.073 17 T CA -0.114 61.956 62.100 -0.052 0.000 1.091 17 T CB -0.028 68.797 68.868 -0.073 0.000 0.935 17 T HN 0.511 nan 8.240 nan 0.000 0.488 18 E N 1.429 121.585 120.200 -0.073 0.000 2.216 18 E HA 0.318 4.672 4.350 0.007 0.000 0.279 18 E C -0.956 175.644 176.600 -0.000 0.000 0.997 18 E CA -0.785 55.588 56.400 -0.046 0.000 0.817 18 E CB 0.806 30.463 29.700 -0.071 0.000 1.096 18 E HN 0.224 nan 8.360 nan 0.000 0.393 19 K N 4.312 124.723 120.400 0.019 0.000 2.339 19 K HA 0.252 4.577 4.320 0.007 0.000 0.286 19 K C -0.375 176.265 176.600 0.067 0.000 1.050 19 K CA -0.223 56.094 56.287 0.050 0.000 0.956 19 K CB 0.677 33.195 32.500 0.030 0.000 0.990 19 K HN 0.440 nan 8.250 nan 0.000 0.475 20 I N 3.146 123.790 120.570 0.123 0.000 2.465 20 I HA 0.115 4.290 4.170 0.007 0.000 0.291 20 I C 0.517 176.664 176.117 0.050 0.000 1.014 20 I CA -0.905 60.464 61.300 0.115 0.000 1.093 20 I CB 1.576 39.723 38.000 0.245 0.000 1.267 20 I HN 0.720 nan 8.210 nan 0.000 0.431 21 E N 3.688 123.888 120.200 -0.000 0.000 2.390 21 E HA 0.199 4.554 4.350 0.007 0.000 0.261 21 E C -0.636 175.905 176.600 -0.099 0.000 1.076 21 E CA -0.463 55.912 56.400 -0.041 0.000 0.905 21 E CB 0.488 30.162 29.700 -0.044 0.000 0.984 21 E HN 0.450 nan 8.360 nan 0.000 0.427 22 T N 1.886 116.369 114.554 -0.117 0.000 2.799 22 T HA 0.319 4.673 4.350 0.007 0.000 0.296 22 T C 0.067 174.627 174.700 -0.232 0.000 0.947 22 T CA -0.168 61.821 62.100 -0.185 0.000 1.141 22 T CB 0.682 69.465 68.868 -0.141 0.000 0.891 22 T HN 0.603 nan 8.240 nan 0.000 0.533 23 A N 3.299 125.879 122.820 -0.399 0.000 2.425 23 A HA 0.349 4.673 4.320 0.007 0.000 0.249 23 A C 1.069 178.487 177.584 -0.278 0.000 1.084 23 A CA -0.432 51.340 52.037 -0.442 0.000 0.781 23 A CB 0.285 18.729 19.000 -0.926 0.000 1.019 23 A HN 0.800 nan 8.150 nan 0.000 0.490 24 E N 0.658 120.777 120.200 -0.135 0.000 2.511 24 E HA 0.046 4.400 4.350 0.007 0.000 0.209 24 E C 0.060 176.680 176.600 0.034 0.000 0.986 24 E CA 0.217 56.592 56.400 -0.042 0.000 0.974 24 E CB 0.316 29.992 29.700 -0.040 0.000 1.030 24 E HN 0.928 nan 8.360 nan 0.000 0.490 25 E N 0.721 120.958 120.200 0.061 0.000 2.351 25 E HA 0.526 4.880 4.350 0.007 0.000 0.255 25 E C 0.111 176.840 176.600 0.215 0.000 1.188 25 E CA -0.625 55.839 56.400 0.106 0.000 0.940 25 E CB 0.676 30.421 29.700 0.074 0.000 1.094 25 E HN -0.061 nan 8.360 nan 0.000 0.474 26 A N 0.908 123.807 122.820 0.132 0.000 2.520 26 A HA 0.050 4.374 4.320 0.007 0.000 0.235 26 A C -0.477 177.162 177.584 0.090 0.000 1.065 26 A CA -0.251 51.857 52.037 0.119 0.000 0.764 26 A CB -0.270 18.761 19.000 0.051 0.000 1.002 26 A HN 0.533 nan 8.150 nan 0.000 0.502 27 F N 3.816 123.684 119.950 -0.136 0.000 2.529 27 F HA 0.317 4.849 4.527 0.007 0.000 0.365 27 F C -0.884 174.740 175.800 -0.294 0.000 1.102 27 F CA -1.180 56.554 58.000 -0.442 0.000 1.271 27 F CB 0.981 39.789 39.000 -0.321 0.000 1.120 27 F HN 0.461 nan 8.300 nan 0.000 0.579 28 P HA 0.000 nan 4.420 nan 0.000 0.234 28 P C -1.124 175.632 177.300 -0.907 0.000 1.175 28 P CA 0.984 63.605 63.100 -0.797 0.000 0.801 28 P CB 0.374 31.526 31.700 -0.913 0.000 0.891 29 Y N -0.451 119.642 120.300 -0.345 0.000 2.462 29 Y HA 0.522 5.076 4.550 0.007 0.000 0.346 29 Y C 1.331 177.511 175.900 0.467 0.000 0.976 29 Y CA -0.138 57.923 58.100 -0.064 0.000 1.044 29 Y CB 1.557 39.599 38.460 -0.698 0.000 1.230 29 Y HN 0.130 nan 8.280 nan 0.000 0.455 30 G N 2.054 111.230 108.800 0.626 0.000 2.645 30 G HA2 -0.219 3.745 3.960 0.007 0.000 0.246 30 G HA3 -0.219 3.745 3.960 0.007 0.000 0.246 30 G C -0.834 174.212 174.900 0.244 0.000 1.322 30 G CA -0.409 44.953 45.100 0.437 0.000 0.898 30 G HN 0.648 nan 8.290 nan 0.000 0.573 31 E N -0.645 119.572 120.200 0.029 0.000 2.222 31 E HA 0.565 4.919 4.350 0.007 0.000 0.267 31 E C -0.273 176.266 176.600 -0.103 0.000 0.884 31 E CA -0.923 55.464 56.400 -0.020 0.000 0.764 31 E CB 1.713 31.364 29.700 -0.083 0.000 1.169 31 E HN 0.390 nan 8.360 nan 0.000 0.413 32 I N 2.119 122.606 120.570 -0.137 0.000 2.339 32 I HA 0.263 4.438 4.170 0.007 0.000 0.290 32 I C -0.080 175.850 176.117 -0.313 0.000 0.994 32 I CA -0.267 60.833 61.300 -0.335 0.000 1.191 32 I CB 1.222 39.000 38.000 -0.370 0.000 1.343 32 I HN 0.351 nan 8.210 nan 0.000 0.458 33 S N 5.306 120.746 115.700 -0.434 0.000 2.503 33 S HA 0.495 4.969 4.470 0.007 0.000 0.301 33 S C -0.088 174.306 174.600 -0.344 0.000 1.087 33 S CA -0.424 57.594 58.200 -0.303 0.000 1.042 33 S CB 1.397 64.460 63.200 -0.229 0.000 1.043 33 S HN 0.634 nan 8.310 nan 0.000 0.489 34 Q N 2.433 122.132 119.800 -0.169 0.000 2.115 34 Q HA 0.268 4.613 4.340 0.007 0.000 0.249 34 Q C 0.788 176.765 176.000 -0.038 0.000 0.830 34 Q CA -0.260 55.494 55.803 -0.081 0.000 1.104 34 Q CB 0.610 29.358 28.738 0.018 0.000 1.207 34 Q HN 0.645 nan 8.270 nan 0.000 0.464 35 K N 1.387 121.750 120.400 -0.062 0.000 2.305 35 K HA -0.022 4.302 4.320 0.007 0.000 0.199 35 K C 0.385 176.967 176.600 -0.030 0.000 1.047 35 K CA 0.850 57.115 56.287 -0.038 0.000 0.976 35 K CB 0.546 33.018 32.500 -0.046 0.000 0.765 35 K HN 0.057 nan 8.250 nan 0.000 0.474 36 E N -0.487 119.688 120.200 -0.043 0.000 3.909 36 E HA 0.170 4.525 4.350 0.007 0.000 0.236 36 E C -0.274 176.313 176.600 -0.022 0.000 1.222 36 E CA 0.007 56.389 56.400 -0.030 0.000 1.205 36 E CB 0.411 30.087 29.700 -0.041 0.000 1.249 36 E HN 0.426 nan 8.360 nan 0.000 0.411 37 G N 2.134 110.937 108.800 0.004 0.000 2.552 37 G HA2 -0.320 3.645 3.960 0.007 0.000 0.267 37 G HA3 -0.320 3.645 3.960 0.007 0.000 0.267 37 G C -0.631 174.307 174.900 0.064 0.000 1.174 37 G CA 0.111 45.232 45.100 0.035 0.000 0.955 37 G HN 0.462 nan 8.290 nan 0.000 0.546 38 F N 1.464 121.331 119.950 -0.139 0.000 2.569 38 F HA 0.742 5.274 4.527 0.009 0.000 0.312 38 F C -0.154 175.529 175.800 -0.194 0.000 1.109 38 F CA 0.229 58.114 58.000 -0.191 0.000 0.919 38 F CB 1.954 40.801 39.000 -0.255 0.000 1.211 38 F HN 1.451 nan 8.300 nan 0.000 0.446 39 A N 5.425 127.670 122.820 -0.958 0.000 2.459 39 A HA 0.625 4.950 4.320 0.007 0.000 0.296 39 A C -2.334 174.814 177.584 -0.726 0.000 1.039 39 A CA -0.473 51.195 52.037 -0.614 0.000 0.698 39 A CB 0.808 19.611 19.000 -0.328 0.000 1.261 39 A HN 0.808 nan 8.150 nan 0.000 0.405 40 F N 2.514 122.178 119.950 -0.477 0.000 2.415 40 F HA 0.717 5.248 4.527 0.007 0.000 0.348 40 F C -0.226 175.525 175.800 -0.082 0.000 1.119 40 F CA -0.018 57.835 58.000 -0.245 0.000 1.069 40 F CB 1.739 40.785 39.000 0.077 0.000 1.124 40 F HN 0.426 nan 8.300 nan 0.000 0.472 41 T N 6.705 120.816 114.554 -0.739 0.000 2.812 41 T HA 0.339 4.693 4.350 0.007 0.000 0.282 41 T C -1.879 172.446 174.700 -0.625 0.000 0.990 41 T CA -0.426 61.331 62.100 -0.573 0.000 0.960 41 T CB 0.945 69.637 68.868 -0.294 0.000 0.948 41 T HN 0.587 nan 8.240 nan 0.000 0.438 42 Y N 3.434 123.401 120.300 -0.555 0.000 2.386 42 Y HA 0.521 5.075 4.550 0.007 0.000 0.334 42 Y C -1.094 174.768 175.900 -0.062 0.000 1.002 42 Y CA -1.410 56.541 58.100 -0.249 0.000 1.068 42 Y CB 0.933 39.359 38.460 -0.056 0.000 1.203 42 Y HN 0.456 nan 8.280 nan 0.000 0.443 43 I N 7.349 127.576 120.570 -0.573 0.000 2.322 43 I HA 0.193 4.367 4.170 0.007 0.000 0.292 43 I C -0.025 175.786 176.117 -0.510 0.000 1.060 43 I CA 0.015 61.075 61.300 -0.401 0.000 1.309 43 I CB 0.506 38.337 38.000 -0.282 0.000 1.415 43 I HN 0.726 nan 8.210 nan 0.000 0.492 44 M N 4.423 123.928 119.600 -0.158 0.000 2.235 44 M HA 0.139 4.623 4.480 0.007 0.000 0.351 44 M C 0.387 176.681 176.300 -0.009 0.000 1.178 44 M CA -0.291 55.018 55.300 0.016 0.000 1.143 44 M CB 0.704 33.379 32.600 0.126 0.000 1.530 44 M HN 0.452 nan 8.290 nan 0.000 0.461 45 D N 1.170 121.593 120.400 0.040 0.000 2.378 45 D HA -0.080 4.564 4.640 0.007 0.000 0.238 45 D C 0.955 177.271 176.300 0.027 0.000 1.180 45 D CA 0.349 54.369 54.000 0.032 0.000 0.895 45 D CB 0.823 41.659 40.800 0.060 0.000 1.192 45 D HN 0.717 nan 8.370 nan 0.000 0.438 46 E N 0.364 120.572 120.200 0.015 0.000 2.150 46 E HA -0.189 4.165 4.350 0.007 0.000 0.193 46 E C 0.459 177.063 176.600 0.007 0.000 0.985 46 E CA 1.000 57.404 56.400 0.007 0.000 0.814 46 E CB 0.176 29.877 29.700 0.001 0.000 0.752 46 E HN 0.485 nan 8.360 nan 0.000 0.466 47 D N 0.998 121.405 120.400 0.012 0.000 2.340 47 D HA -0.004 4.641 4.640 0.007 0.000 0.220 47 D C -0.412 175.890 176.300 0.004 0.000 1.039 47 D CA 0.188 54.192 54.000 0.006 0.000 0.866 47 D CB -0.137 40.670 40.800 0.011 0.000 0.913 47 D HN 0.124 nan 8.370 nan 0.000 0.523 48 D N 0.661 121.070 120.400 0.015 0.000 2.488 48 D HA 0.053 4.698 4.640 0.007 0.000 0.238 48 D C 0.565 176.836 176.300 -0.047 0.000 1.138 48 D CA 0.462 54.465 54.000 0.005 0.000 0.873 48 D CB 1.104 41.932 40.800 0.047 0.000 1.183 48 D HN 0.108 nan 8.370 nan 0.000 0.458 49 I N 1.681 122.187 120.570 -0.107 0.000 2.412 49 I HA 0.196 4.370 4.170 0.007 0.000 0.296 49 I C -0.239 175.695 176.117 -0.305 0.000 0.987 49 I CA -0.961 60.190 61.300 -0.248 0.000 1.180 49 I CB 1.857 39.623 38.000 -0.390 0.000 1.340 49 I HN -0.067 nan 8.210 nan 0.000 0.455 50 V N 6.768 126.501 119.914 -0.302 0.000 2.357 50 V HA 0.334 4.459 4.120 0.007 0.000 0.284 50 V C -0.679 175.233 176.094 -0.303 0.000 1.018 50 V CA -0.588 61.569 62.300 -0.238 0.000 0.841 50 V CB 0.725 32.486 31.823 -0.103 0.000 0.991 50 V HN 0.408 nan 8.190 nan 0.000 0.437 51 Y N 2.600 122.822 120.300 -0.130 0.000 2.488 51 Y HA 0.887 5.441 4.550 0.007 0.000 0.325 51 Y C 0.957 176.713 175.900 -0.239 0.000 1.204 51 Y CA 0.647 58.660 58.100 -0.144 0.000 1.229 51 Y CB 1.909 40.336 38.460 -0.055 0.000 1.274 51 Y HN 0.917 nan 8.280 nan 0.000 0.493 52 G N -0.534 108.239 108.800 -0.045 0.000 2.306 52 G HA2 -0.025 3.939 3.960 0.007 0.000 0.262 52 G HA3 -0.025 3.939 3.960 0.007 0.000 0.262 52 G C -0.413 174.383 174.900 -0.174 0.000 1.263 52 G CA -0.462 44.538 45.100 -0.168 0.000 1.088 52 G HN 0.893 nan 8.290 nan 0.000 0.489 53 L N -0.120 120.997 121.223 -0.176 0.000 4.884 53 L HA -0.218 4.126 4.340 0.007 0.000 0.430 53 L C 2.376 179.251 176.870 0.008 0.000 1.087 53 L CA 1.566 56.291 54.840 -0.192 0.000 1.033 53 L CB -1.735 40.046 42.059 -0.464 0.000 2.030 53 L HN 2.922 nan 8.230 nan 0.000 0.762 54 G N 0.647 109.503 108.800 0.094 0.000 2.685 54 G HA2 -0.429 3.535 3.960 0.007 0.000 0.329 54 G HA3 -0.429 3.535 3.960 0.007 0.000 0.329 54 G C 0.144 175.150 174.900 0.175 0.000 1.271 54 G CA 0.845 46.069 45.100 0.207 0.000 1.003 54 G HN 0.621 nan 8.290 nan 0.000 0.549 55 E N 1.487 121.871 120.200 0.306 0.000 1.865 55 E HA 0.474 4.828 4.350 0.007 0.000 0.269 55 E C 0.294 176.871 176.600 -0.038 0.000 1.177 55 E CA 0.371 56.810 56.400 0.066 0.000 0.932 55 E CB -0.294 29.422 29.700 0.027 0.000 1.066 55 E HN 0.807 nan 8.360 nan 0.000 0.405 56 S N 3.224 118.908 115.700 -0.027 0.000 2.671 56 S HA 0.351 4.825 4.470 0.007 0.000 0.277 56 S C -0.421 174.213 174.600 0.056 0.000 1.165 56 S CA -1.165 57.032 58.200 -0.006 0.000 0.822 56 S CB 1.184 64.376 63.200 -0.012 0.000 1.150 56 S HN 0.387 nan 8.310 nan 0.000 0.479 57 N N 1.022 119.820 118.700 0.163 0.000 2.415 57 N HA 0.389 5.133 4.740 0.007 0.000 0.248 57 N C 0.663 176.317 175.510 0.240 0.000 1.271 57 N CA 0.472 53.621 53.050 0.165 0.000 0.913 57 N CB -0.228 38.348 38.487 0.149 0.000 1.129 57 N HN 0.803 nan 8.380 nan 0.000 0.444 58 R N -1.221 119.365 120.500 0.143 0.000 4.065 58 R HA -0.157 4.187 4.340 0.007 0.000 0.330 58 R C 0.428 176.776 176.300 0.080 0.000 0.241 58 R CA 1.031 57.204 56.100 0.120 0.000 1.092 58 R CB -1.791 28.613 30.300 0.172 0.000 1.080 58 R HN 0.666 nan 8.270 nan 0.000 0.522 59 G N -0.570 108.273 108.800 0.072 0.000 2.642 59 G HA2 0.575 4.540 3.960 0.007 0.000 0.291 59 G HA3 0.575 4.540 3.960 0.007 0.000 0.291 59 G C 1.020 175.913 174.900 -0.012 0.000 1.345 59 G CA -0.264 44.846 45.100 0.017 0.000 1.043 59 G HN 0.427 nan 8.290 nan 0.000 0.528 60 I N -0.341 120.214 120.570 -0.027 0.000 2.286 60 I HA -0.061 4.113 4.170 0.007 0.000 0.245 60 I C 0.915 176.994 176.117 -0.065 0.000 1.104 60 I CA 0.484 61.772 61.300 -0.020 0.000 1.397 60 I CB -0.046 37.956 38.000 0.004 0.000 1.072 60 I HN 0.253 nan 8.210 nan 0.000 0.417 61 N N 1.989 120.623 118.700 -0.110 0.000 2.411 61 N HA 0.006 4.750 4.740 0.007 0.000 0.259 61 N C 0.535 175.993 175.510 -0.087 0.000 1.103 61 N CA 0.184 53.123 53.050 -0.184 0.000 0.954 61 N CB 0.757 39.140 38.487 -0.173 0.000 1.085 61 N HN -0.024 nan 8.380 nan 0.000 0.485 62 K N 2.582 122.913 120.400 -0.115 0.000 2.459 62 K HA 0.082 4.406 4.320 0.007 0.000 0.193 62 K C 0.318 177.006 176.600 0.146 0.000 1.030 62 K CA 0.166 56.412 56.287 -0.068 0.000 1.026 62 K CB 0.077 32.369 32.500 -0.346 0.000 0.809 62 K HN 0.500 nan 8.250 nan 0.000 0.504 63 R N 0.255 120.801 120.500 0.076 0.000 2.698 63 R HA 0.100 4.445 4.340 0.007 0.000 0.266 63 R C 0.927 177.333 176.300 0.176 0.000 1.026 63 R CA 1.082 57.256 56.100 0.122 0.000 1.102 63 R CB 0.039 30.369 30.300 0.049 0.000 0.978 63 R HN 0.410 nan 8.270 nan 0.000 0.436 64 G N 0.401 109.322 108.800 0.202 0.000 2.163 64 G HA2 -0.268 3.697 3.960 0.007 0.000 0.213 64 G HA3 -0.268 3.697 3.960 0.007 0.000 0.213 64 G C -0.746 174.361 174.900 0.346 0.000 0.991 64 G CA -0.030 45.192 45.100 0.204 0.000 0.653 64 G HN 0.585 nan 8.290 nan 0.000 0.518 65 Y N -1.263 119.138 120.300 0.167 0.000 2.914 65 Y HA 0.629 5.183 4.550 0.008 0.000 0.327 65 Y C -0.706 175.119 175.900 -0.124 0.000 1.440 65 Y CA -0.891 57.229 58.100 0.033 0.000 1.086 65 Y CB 0.901 39.256 38.460 -0.174 0.000 1.544 65 Y HN 0.668 nan 8.280 nan 0.000 0.442 66 C N 2.607 121.202 119.300 -1.174 0.000 2.379 66 C HA 0.810 5.274 4.460 0.007 0.000 0.323 66 C C -1.811 172.638 174.990 -0.902 0.000 1.262 66 C CA -0.485 58.008 59.018 -0.875 0.000 1.581 66 C CB -1.141 25.944 27.740 -1.091 0.000 2.221 66 C HN 0.544 nan 8.230 nan 0.000 0.497 67 Y N 5.722 125.975 120.300 -0.079 0.000 2.361 67 Y HA 0.639 5.193 4.550 0.007 0.000 0.337 67 Y C 0.194 176.129 175.900 0.059 0.000 0.965 67 Y CA -0.856 57.233 58.100 -0.018 0.000 1.091 67 Y CB 0.988 39.421 38.460 -0.046 0.000 1.182 67 Y HN 0.453 nan 8.280 nan 0.000 0.450 68 I N 2.770 123.416 120.570 0.127 0.000 2.355 68 I HA 0.251 4.425 4.170 0.007 0.000 0.288 68 I C -0.330 175.866 176.117 0.132 0.000 0.999 68 I CA -0.575 60.802 61.300 0.128 0.000 1.163 68 I CB 1.425 39.439 38.000 0.024 0.000 1.316 68 I HN 0.573 nan 8.210 nan 0.000 0.454 69 S N 5.553 121.379 115.700 0.211 0.000 2.437 69 S HA 0.152 4.626 4.470 0.007 0.000 0.304 69 S C 0.046 174.735 174.600 0.148 0.000 1.167 69 S CA -0.043 58.262 58.200 0.175 0.000 1.106 69 S CB -0.483 62.887 63.200 0.283 0.000 1.099 69 S HN 0.610 nan 8.310 nan 0.000 0.524 70 N N 2.471 121.227 118.700 0.094 0.000 3.151 70 N HA 0.077 4.821 4.740 0.007 0.000 0.219 70 N C -1.170 174.395 175.510 0.092 0.000 1.434 70 N CA -0.474 52.632 53.050 0.093 0.000 0.767 70 N CB -0.009 38.492 38.487 0.024 0.000 1.564 70 N HN 0.449 nan 8.380 nan 0.000 0.612 71 C N 2.051 121.443 119.300 0.153 0.000 2.409 71 C HA 0.401 4.865 4.460 0.007 0.000 0.398 71 C C 1.166 176.257 174.990 0.169 0.000 1.507 71 C CA 0.027 59.109 59.018 0.107 0.000 1.460 71 C CB -1.930 25.824 27.740 0.023 0.000 2.472 71 C HN 0.623 nan 8.230 nan 0.000 0.614 72 T N -0.022 114.556 114.554 0.039 0.000 2.909 72 T HA 0.367 4.721 4.350 0.007 0.000 0.299 72 T C -0.979 173.720 174.700 -0.002 0.000 1.073 72 T CA -0.567 61.562 62.100 0.050 0.000 0.999 72 T CB 1.629 70.509 68.868 0.020 0.000 1.098 72 T HN 0.556 nan 8.240 nan 0.000 0.477 73 D N 2.370 122.845 120.400 0.125 0.000 2.435 73 D HA 0.277 4.921 4.640 0.007 0.000 0.230 73 D C -0.912 175.465 176.300 0.128 0.000 1.215 73 D CA 0.026 54.152 54.000 0.210 0.000 0.947 73 D CB 0.189 41.134 40.800 0.241 0.000 1.048 73 D HN 0.542 nan 8.370 nan 0.000 0.512 74 D N 4.140 124.545 120.400 0.008 0.000 2.505 74 D HA 0.228 4.873 4.640 0.007 0.000 0.250 74 D C -2.179 174.245 176.300 0.207 0.000 1.164 74 D CA -1.936 52.102 54.000 0.064 0.000 0.870 74 D CB 2.403 43.191 40.800 -0.020 0.000 1.160 74 D HN 0.154 nan 8.370 nan 0.000 0.549 75 P HA 0.211 nan 4.420 nan 0.000 0.257 75 P C 0.068 177.412 177.300 0.074 0.000 1.281 75 P CA -0.014 63.218 63.100 0.220 0.000 0.826 75 P CB 0.420 32.268 31.700 0.247 0.000 1.237 76 I N 1.124 121.797 120.570 0.173 0.000 2.502 76 I HA 0.191 4.366 4.170 0.007 0.000 0.276 76 I C 0.064 176.372 176.117 0.318 0.000 1.057 76 I CA -0.682 60.719 61.300 0.167 0.000 1.163 76 I CB -0.098 38.028 38.000 0.210 0.000 1.288 76 I HN -0.014 nan 8.210 nan 0.000 0.479 77 H N 4.010 123.191 119.070 0.185 0.000 2.855 77 H HA 0.185 4.746 4.556 0.007 0.000 0.238 77 H C 0.698 176.255 175.328 0.382 0.000 1.847 77 H CA -0.469 55.693 56.048 0.189 0.000 1.368 77 H CB 0.157 29.940 29.762 0.036 0.000 1.758 77 H HN 0.494 nan 8.280 nan 0.000 0.546 78 T N -1.905 112.907 114.554 0.430 0.000 2.902 78 T HA 0.088 4.442 4.350 0.007 0.000 0.280 78 T C 1.305 176.128 174.700 0.205 0.000 0.992 78 T CA -1.009 61.312 62.100 0.368 0.000 1.015 78 T CB 1.844 70.885 68.868 0.287 0.000 1.044 78 T HN 0.481 nan 8.240 nan 0.000 0.520 79 E N 0.748 121.022 120.200 0.123 0.000 2.209 79 E HA -0.193 4.161 4.350 0.007 0.000 0.196 79 E C 1.721 178.248 176.600 -0.122 0.000 0.993 79 E CA 1.444 57.835 56.400 -0.014 0.000 0.819 79 E CB -0.066 29.596 29.700 -0.064 0.000 0.745 79 E HN 0.798 nan 8.360 nan 0.000 0.477 80 D N 0.798 121.190 120.400 -0.014 0.000 2.269 80 D HA -0.096 4.549 4.640 0.007 0.000 0.208 80 D C 0.404 176.802 176.300 0.162 0.000 0.963 80 D CA 0.430 54.463 54.000 0.055 0.000 0.864 80 D CB 0.035 40.889 40.800 0.090 0.000 0.936 80 D HN -0.132 nan 8.370 nan 0.000 0.505 81 K N 1.395 121.865 120.400 0.117 0.000 2.484 81 K HA 0.082 4.406 4.320 0.007 0.000 0.280 81 K C 1.168 177.828 176.600 0.101 0.000 1.013 81 K CA 0.110 56.454 56.287 0.094 0.000 1.029 81 K CB 1.023 33.562 32.500 0.065 0.000 0.902 81 K HN 0.206 nan 8.250 nan 0.000 0.481 82 R N 0.406 120.923 120.500 0.029 0.000 2.265 82 R HA 0.097 4.442 4.340 0.007 0.000 0.194 82 R C -0.074 176.213 176.300 -0.022 0.000 0.931 82 R CA 0.251 56.325 56.100 -0.043 0.000 1.032 82 R CB 0.568 30.783 30.300 -0.142 0.000 0.980 82 R HN 0.363 nan 8.270 nan 0.000 0.497 83 S N 0.520 116.200 115.700 -0.034 0.000 2.614 83 S HA 0.441 4.915 4.470 0.007 0.000 0.288 83 S C -0.399 174.110 174.600 -0.152 0.000 1.137 83 S CA -0.722 57.443 58.200 -0.059 0.000 0.992 83 S CB 2.095 65.270 63.200 -0.042 0.000 1.026 83 S HN 0.012 nan 8.310 nan 0.000 0.486 84 L N 0.961 122.052 121.223 -0.221 0.000 2.836 84 L HA 0.493 4.837 4.340 0.007 0.000 0.216 84 L C 0.736 177.344 176.870 -0.437 0.000 1.861 84 L CA -0.838 53.717 54.840 -0.474 0.000 2.145 84 L CB -0.070 41.688 42.059 -0.501 0.000 2.671 84 L HN 0.663 nan 8.230 nan 0.000 0.594 85 Y N -0.002 120.187 120.300 -0.185 0.000 2.395 85 Y HA 0.125 4.679 4.550 0.007 0.000 0.293 85 Y C 1.435 177.226 175.900 -0.182 0.000 1.123 85 Y CA 0.132 58.135 58.100 -0.162 0.000 1.227 85 Y CB -0.684 37.646 38.460 -0.216 0.000 1.012 85 Y HN 0.382 nan 8.280 nan 0.000 0.552 86 G N 0.045 108.759 108.800 -0.143 0.000 2.377 86 G HA2 0.544 4.509 3.960 0.007 0.000 0.299 86 G HA3 0.544 4.509 3.960 0.007 0.000 0.299 86 G C -0.865 173.788 174.900 -0.411 0.000 1.150 86 G CA -0.278 44.562 45.100 -0.433 0.000 0.847 86 G HN 0.252 nan 8.290 nan 0.000 0.501 87 A N 2.643 125.208 122.820 -0.426 0.000 2.709 87 A HA 0.580 4.904 4.320 0.007 0.000 0.332 87 A C -0.552 177.025 177.584 -0.012 0.000 1.241 87 A CA -0.624 51.374 52.037 -0.066 0.000 0.782 87 A CB 0.045 19.194 19.000 0.248 0.000 1.109 87 A HN 0.840 nan 8.150 nan 0.000 0.472 88 H N 1.240 120.364 119.070 0.091 0.000 2.697 88 H HA 0.207 4.767 4.556 0.007 0.000 0.270 88 H C -0.020 175.406 175.328 0.163 0.000 1.188 88 H CA -0.551 55.561 56.048 0.107 0.000 1.322 88 H CB 0.714 30.538 29.762 0.105 0.000 1.405 88 H HN 0.730 nan 8.280 nan 0.000 0.502 89 N N 2.663 121.639 118.700 0.460 0.000 2.509 89 N HA -0.002 4.742 4.740 0.007 0.000 0.239 89 N C -0.943 175.030 175.510 0.773 0.000 1.215 89 N CA -0.168 53.229 53.050 0.579 0.000 0.882 89 N CB 0.308 39.146 38.487 0.585 0.000 1.189 89 N HN 0.304 nan 8.380 nan 0.000 0.490 90 F N 2.733 122.875 119.950 0.321 0.000 2.426 90 F HA 0.505 5.037 4.527 0.008 0.000 0.348 90 F C -0.480 175.342 175.800 0.037 0.000 1.124 90 F CA -2.008 56.064 58.000 0.120 0.000 1.008 90 F CB 0.496 39.314 39.000 -0.303 0.000 1.139 90 F HN -0.068 nan 8.300 nan 0.000 0.452 91 I N 4.791 125.234 120.570 -0.212 0.000 2.730 91 I HA 0.637 4.812 4.170 0.007 0.000 0.298 91 I C -1.503 174.330 176.117 -0.473 0.000 1.089 91 I CA -1.049 60.051 61.300 -0.333 0.000 1.041 91 I CB 2.632 40.636 38.000 0.007 0.000 1.235 91 I HN 0.409 nan 8.210 nan 0.000 0.423 92 I N 4.868 125.198 120.570 -0.400 0.000 2.418 92 I HA 0.357 4.531 4.170 0.007 0.000 0.287 92 I C -0.458 175.497 176.117 -0.269 0.000 1.008 92 I CA -1.080 60.024 61.300 -0.327 0.000 1.104 92 I CB 2.048 39.918 38.000 -0.216 0.000 1.264 92 I HN 0.329 nan 8.210 nan 0.000 0.438 93 V N 4.931 124.519 119.914 -0.543 0.000 2.455 93 V HA 0.178 4.303 4.120 0.007 0.000 0.273 93 V C 0.393 176.267 176.094 -0.368 0.000 1.045 93 V CA 0.160 62.143 62.300 -0.529 0.000 0.976 93 V CB 1.287 32.530 31.823 -0.966 0.000 0.993 93 V HN 0.789 nan 8.190 nan 0.000 0.475 94 S N 3.722 119.334 115.700 -0.146 0.000 2.659 94 S HA 0.862 5.337 4.470 0.007 0.000 0.312 94 S C 0.026 174.631 174.600 0.008 0.000 1.114 94 S CA 0.336 58.524 58.200 -0.019 0.000 1.063 94 S CB 0.996 64.297 63.200 0.170 0.000 0.996 94 S HN 1.206 nan 8.310 nan 0.000 0.478 95 G N 3.810 112.629 108.800 0.032 0.000 2.485 95 G HA2 0.186 4.151 3.960 0.007 0.000 0.182 95 G HA3 0.186 4.151 3.960 0.007 0.000 0.182 95 G C -0.043 174.902 174.900 0.074 0.000 1.172 95 G CA -0.506 44.626 45.100 0.054 0.000 0.996 95 G HN 0.503 nan 8.290 nan 0.000 0.496 96 K N -0.344 120.107 120.400 0.085 0.000 2.063 96 K HA 0.000 4.325 4.320 0.007 0.000 0.208 96 K C 0.497 177.171 176.600 0.123 0.000 1.048 96 K CA 1.502 57.846 56.287 0.094 0.000 0.928 96 K CB -0.287 32.268 32.500 0.091 0.000 0.713 96 K HN 0.304 nan 8.250 nan 0.000 0.442 97 T N 1.320 115.972 114.554 0.165 0.000 2.779 97 T HA 0.242 4.596 4.350 0.007 0.000 0.280 97 T C -0.486 174.309 174.700 0.158 0.000 0.987 97 T CA -0.438 61.794 62.100 0.219 0.000 0.966 97 T CB 1.934 71.013 68.868 0.350 0.000 0.933 97 T HN -0.070 nan 8.240 nan 0.000 0.442 98 T N 4.450 119.077 114.554 0.122 0.000 2.841 98 T HA 0.806 5.160 4.350 0.007 0.000 0.283 98 T C -1.010 173.705 174.700 0.025 0.000 1.000 98 T CA -0.630 61.460 62.100 -0.017 0.000 0.977 98 T CB 0.534 69.406 68.868 0.007 0.000 0.979 98 T HN 0.586 nan 8.240 nan 0.000 0.446 99 F N -0.960 118.861 119.950 -0.215 0.000 2.746 99 F HA 0.712 5.243 4.527 0.007 0.000 0.311 99 F C -0.460 175.248 175.800 -0.153 0.000 1.135 99 F CA -1.406 56.451 58.000 -0.238 0.000 0.954 99 F CB 0.616 39.257 39.000 -0.598 0.000 1.276 99 F HN 0.739 nan 8.300 nan 0.000 0.440 100 G N 1.834 110.704 108.800 0.116 0.000 2.400 100 G HA2 0.719 4.683 3.960 0.007 0.000 0.333 100 G HA3 0.719 4.683 3.960 0.007 0.000 0.333 100 G C -1.903 173.165 174.900 0.280 0.000 1.143 100 G CA -1.151 44.015 45.100 0.111 0.000 0.914 100 G HN 0.803 nan 8.290 nan 0.000 0.480 101 L N 1.229 122.605 121.223 0.254 0.000 2.409 101 L HA 0.453 4.797 4.340 0.007 0.000 0.272 101 L C -1.347 175.765 176.870 0.405 0.000 0.980 101 L CA -0.803 54.177 54.840 0.234 0.000 0.826 101 L CB 2.361 44.484 42.059 0.107 0.000 1.268 101 L HN 0.512 nan 8.230 nan 0.000 0.407 102 F N 3.670 123.727 119.950 0.178 0.000 2.426 102 F HA 0.536 5.067 4.527 0.007 0.000 0.348 102 F C -1.037 174.884 175.800 0.201 0.000 1.124 102 F CA -1.002 57.148 58.000 0.249 0.000 1.008 102 F CB 0.923 39.994 39.000 0.119 0.000 1.139 102 F HN 0.144 nan 8.300 nan 0.000 0.452 103 F N 4.950 124.741 119.950 -0.264 0.000 2.335 103 F HA 0.200 4.731 4.527 0.006 0.000 0.365 103 F C 0.274 175.710 175.800 -0.606 0.000 1.122 103 F CA -0.600 57.227 58.000 -0.289 0.000 1.151 103 F CB 0.375 39.336 39.000 -0.065 0.000 1.282 103 F HN 0.371 nan 8.300 nan 0.000 0.513 104 D N 4.076 124.211 120.400 -0.443 0.000 2.453 104 D HA 0.106 4.750 4.640 0.007 0.000 0.223 104 D C -1.441 175.012 176.300 0.255 0.000 1.183 104 D CA 0.205 54.122 54.000 -0.139 0.000 0.933 104 D CB -0.079 40.849 40.800 0.214 0.000 1.038 104 D HN 0.398 nan 8.370 nan 0.000 0.513 105 Y N 4.219 124.641 120.300 0.203 0.000 2.442 105 Y HA 0.348 4.903 4.550 0.008 0.000 0.330 105 Y C -2.377 173.637 175.900 0.191 0.000 1.100 105 Y CA -1.773 56.416 58.100 0.148 0.000 1.034 105 Y CB 2.417 40.916 38.460 0.065 0.000 1.285 105 Y HN 0.125 nan 8.280 nan 0.000 0.440 106 P HA 0.175 nan 4.420 nan 0.000 0.268 106 P C -0.135 176.889 177.300 -0.460 0.000 1.329 106 P CA 0.493 63.324 63.100 -0.448 0.000 0.899 106 P CB 1.061 32.462 31.700 -0.499 0.000 1.378 107 S N -0.260 115.056 115.700 -0.640 0.000 2.837 107 S HA 0.410 4.884 4.470 0.007 0.000 0.314 107 S C -0.456 174.179 174.600 0.058 0.000 1.098 107 S CA -0.788 57.212 58.200 -0.334 0.000 0.903 107 S CB 0.873 63.819 63.200 -0.422 0.000 1.310 107 S HN -0.149 nan 8.310 nan 0.000 0.581 108 K N 1.387 121.851 120.400 0.107 0.000 2.395 108 K HA 0.212 4.536 4.320 0.007 0.000 0.283 108 K C -1.224 175.514 176.600 0.230 0.000 1.068 108 K CA 0.031 56.404 56.287 0.142 0.000 1.039 108 K CB -0.233 32.300 32.500 0.055 0.000 0.924 108 K HN 0.358 nan 8.250 nan 0.000 0.468 109 L N 4.417 125.768 121.223 0.212 0.000 2.356 109 L HA 0.379 4.723 4.340 0.007 0.000 0.277 109 L C -1.070 175.841 176.870 0.069 0.000 0.996 109 L CA 0.021 54.924 54.840 0.105 0.000 0.822 109 L CB 2.212 44.373 42.059 0.171 0.000 1.256 109 L HN 0.565 nan 8.230 nan 0.000 0.413 110 T N 5.695 120.197 114.554 -0.086 0.000 2.756 110 T HA 0.472 4.826 4.350 0.007 0.000 0.290 110 T C -0.556 174.057 174.700 -0.145 0.000 0.985 110 T CA 0.182 62.263 62.100 -0.032 0.000 0.955 110 T CB 0.023 68.850 68.868 -0.068 0.000 0.930 110 T HN 0.261 nan 8.240 nan 0.000 0.451 111 F N 2.778 122.712 119.950 -0.026 0.000 2.335 111 F HA 0.255 4.786 4.527 0.007 0.000 0.365 111 F C 0.796 176.624 175.800 0.046 0.000 1.122 111 F CA -1.057 56.952 58.000 0.015 0.000 1.151 111 F CB 0.716 39.762 39.000 0.076 0.000 1.282 111 F HN 0.407 nan 8.300 nan 0.000 0.513 112 D N 5.882 126.354 120.400 0.120 0.000 2.468 112 D HA 0.206 4.850 4.640 0.007 0.000 0.218 112 D C -0.181 176.222 176.300 0.172 0.000 1.155 112 D CA -0.119 53.937 54.000 0.094 0.000 0.924 112 D CB 0.321 41.143 40.800 0.035 0.000 1.029 112 D HN 0.425 nan 8.370 nan 0.000 0.515 113 I N 2.976 123.694 120.570 0.247 0.000 2.317 113 I HA 0.291 4.465 4.170 0.007 0.000 0.286 113 I C 1.388 177.633 176.117 0.215 0.000 1.119 113 I CA -0.647 60.804 61.300 0.252 0.000 1.228 113 I CB 0.689 38.875 38.000 0.311 0.000 1.476 113 I HN 0.587 nan 8.210 nan 0.000 0.514 114 G N 3.587 112.481 108.800 0.158 0.000 2.162 114 G HA2 -0.390 3.575 3.960 0.007 0.000 0.260 114 G HA3 -0.390 3.575 3.960 0.007 0.000 0.260 114 G C 0.546 175.517 174.900 0.119 0.000 0.976 114 G CA 0.659 45.828 45.100 0.116 0.000 0.655 114 G HN 0.631 nan 8.290 nan 0.000 0.533 115 Y N 1.191 121.505 120.300 0.024 0.000 2.109 115 Y HA -0.024 4.531 4.550 0.008 0.000 0.285 115 Y C 2.903 178.794 175.900 -0.015 0.000 1.131 115 Y CA 2.925 61.018 58.100 -0.012 0.000 1.121 115 Y CB -0.267 38.118 38.460 -0.126 0.000 0.987 115 Y HN 0.206 nan 8.280 nan 0.000 0.495 116 T N 0.777 115.367 114.554 0.059 0.000 2.732 116 T HA -0.092 4.262 4.350 0.007 0.000 0.261 116 T C 0.629 175.279 174.700 -0.083 0.000 1.040 116 T CA 1.293 63.367 62.100 -0.044 0.000 1.145 116 T CB -0.227 68.681 68.868 0.067 0.000 0.866 116 T HN 0.168 nan 8.240 nan 0.000 0.427 117 R N 0.985 121.466 120.500 -0.033 0.000 2.561 117 R HA 0.402 4.746 4.340 0.007 0.000 0.297 117 R C 1.449 177.739 176.300 -0.016 0.000 0.969 117 R CA -0.512 55.565 56.100 -0.038 0.000 0.879 117 R CB 0.965 31.245 30.300 -0.033 0.000 1.178 117 R HN 0.196 nan 8.270 nan 0.000 0.445 118 M N 2.915 122.502 119.600 -0.021 0.000 2.144 118 M HA -0.157 4.328 4.480 0.007 0.000 0.260 118 M C 0.305 176.611 176.300 0.011 0.000 1.067 118 M CA 2.455 57.754 55.300 -0.001 0.000 1.095 118 M CB -0.306 32.288 32.600 -0.010 0.000 1.365 118 M HN 0.703 nan 8.290 nan 0.000 0.406 119 D N -0.324 120.074 120.400 -0.005 0.000 2.340 119 D HA 0.037 4.681 4.640 0.007 0.000 0.220 119 D C -0.243 176.052 176.300 -0.008 0.000 1.039 119 D CA 0.294 54.289 54.000 -0.008 0.000 0.866 119 D CB -0.392 40.391 40.800 -0.029 0.000 0.913 119 D HN 0.258 nan 8.370 nan 0.000 0.523 120 T N 1.361 115.917 114.554 0.004 0.000 2.770 120 T HA 0.402 4.757 4.350 0.007 0.000 0.283 120 T C -0.681 174.050 174.700 0.051 0.000 0.988 120 T CA -0.746 61.353 62.100 -0.000 0.000 0.957 120 T CB 1.494 70.347 68.868 -0.025 0.000 0.930 120 T HN 0.072 nan 8.240 nan 0.000 0.443 121 L N 4.124 125.400 121.223 0.087 0.000 2.264 121 L HA 0.684 5.028 4.340 0.007 0.000 0.289 121 L C -0.299 176.604 176.870 0.055 0.000 1.044 121 L CA -0.178 54.748 54.840 0.144 0.000 0.807 121 L CB 0.615 42.844 42.059 0.284 0.000 1.192 121 L HN 0.531 nan 8.230 nan 0.000 0.425 122 K N 4.540 124.967 120.400 0.045 0.000 2.578 122 K HA 0.649 4.973 4.320 0.007 0.000 0.250 122 K C -1.991 174.570 176.600 -0.065 0.000 0.955 122 K CA -0.641 55.622 56.287 -0.039 0.000 0.825 122 K CB 1.689 34.151 32.500 -0.064 0.000 1.151 122 K HN 0.508 nan 8.250 nan 0.000 0.432 123 V N 3.494 123.347 119.914 -0.102 0.000 2.384 123 V HA 0.519 4.643 4.120 0.007 0.000 0.287 123 V C -0.578 175.350 176.094 -0.276 0.000 1.020 123 V CA -0.567 61.486 62.300 -0.412 0.000 0.850 123 V CB 1.238 32.532 31.823 -0.881 0.000 0.987 123 V HN 0.922 nan 8.190 nan 0.000 0.436 124 S N 3.651 119.180 115.700 -0.285 0.000 2.588 124 S HA 0.908 5.383 4.470 0.007 0.000 0.275 124 S C -0.588 173.918 174.600 -0.156 0.000 1.130 124 S CA -0.625 57.493 58.200 -0.137 0.000 0.855 124 S CB 2.003 65.132 63.200 -0.118 0.000 1.116 124 S HN 1.350 nan 8.310 nan 0.000 0.472 125 C N -0.224 119.011 119.300 -0.107 0.000 3.332 125 C HA 0.688 5.152 4.460 0.007 0.000 0.329 125 C C 1.151 176.105 174.990 -0.061 0.000 1.434 125 C CA -0.589 58.336 59.018 -0.155 0.000 1.314 125 C CB 0.539 27.952 27.740 -0.545 0.000 1.664 125 C HN 1.094 nan 8.230 nan 0.000 0.457 126 E N 0.634 120.841 120.200 0.012 0.000 2.152 126 E HA 0.025 4.379 4.350 0.007 0.000 0.192 126 E C 0.131 176.769 176.600 0.064 0.000 0.983 126 E CA 0.946 57.375 56.400 0.048 0.000 0.818 126 E CB 0.153 29.899 29.700 0.076 0.000 0.758 126 E HN 0.662 nan 8.360 nan 0.000 0.467 127 N N -0.311 118.443 118.700 0.091 0.000 2.314 127 N HA 0.251 4.995 4.740 0.007 0.000 0.294 127 N C -1.257 174.279 175.510 0.045 0.000 1.029 127 N CA -0.186 52.928 53.050 0.108 0.000 0.845 127 N CB 1.931 40.527 38.487 0.182 0.000 1.321 127 N HN -0.034 nan 8.380 nan 0.000 0.481 128 A N 1.621 124.494 122.820 0.088 0.000 3.051 128 A HA 0.097 4.422 4.320 0.007 0.000 0.257 128 A C -0.403 177.239 177.584 0.098 0.000 1.785 128 A CA 0.009 52.095 52.037 0.082 0.000 1.420 128 A CB -0.600 18.542 19.000 0.236 0.000 1.063 128 A HN 0.485 nan 8.150 nan 0.000 0.630 129 D N 1.784 122.240 120.400 0.093 0.000 2.404 129 D HA 0.495 5.139 4.640 0.007 0.000 0.267 129 D C -0.546 175.876 176.300 0.203 0.000 1.194 129 D CA 0.086 54.182 54.000 0.160 0.000 0.910 129 D CB 1.062 41.971 40.800 0.182 0.000 1.090 129 D HN 0.593 nan 8.370 nan 0.000 0.511 130 L N -1.633 119.662 121.223 0.120 0.000 2.775 130 L HA 0.621 4.965 4.340 0.007 0.000 0.263 130 L C -1.836 175.091 176.870 0.095 0.000 1.017 130 L CA -1.012 53.901 54.840 0.122 0.000 0.891 130 L CB 2.568 44.611 42.059 -0.026 0.000 1.482 130 L HN -0.272 nan 8.230 nan 0.000 0.410 131 D N 1.788 122.240 120.400 0.087 0.000 2.192 131 D HA 0.671 5.316 4.640 0.007 0.000 0.246 131 D C -0.742 175.528 176.300 -0.049 0.000 1.042 131 D CA 0.124 54.128 54.000 0.007 0.000 0.847 131 D CB 2.780 43.574 40.800 -0.011 0.000 1.186 131 D HN 0.510 nan 8.370 nan 0.000 0.461 132 I N 2.437 122.970 120.570 -0.062 0.000 2.382 132 I HA 0.211 4.386 4.170 0.007 0.000 0.286 132 I C -0.760 175.347 176.117 -0.017 0.000 1.002 132 I CA -0.857 60.386 61.300 -0.095 0.000 1.135 132 I CB 0.918 38.876 38.000 -0.070 0.000 1.288 132 I HN 0.145 nan 8.210 nan 0.000 0.448 133 Y N 5.368 125.744 120.300 0.127 0.000 2.350 133 Y HA 0.380 4.934 4.550 0.006 0.000 0.340 133 Y C 0.175 176.193 175.900 0.197 0.000 1.006 133 Y CA -0.722 57.510 58.100 0.221 0.000 1.166 133 Y CB 1.380 40.032 38.460 0.321 0.000 1.168 133 Y HN 0.214 nan 8.280 nan 0.000 0.502 134 V N 6.327 126.430 119.914 0.314 0.000 2.350 134 V HA 0.345 4.470 4.120 0.007 0.000 0.276 134 V C -0.000 176.245 176.094 0.252 0.000 1.028 134 V CA -0.700 61.744 62.300 0.240 0.000 0.860 134 V CB 0.612 32.508 31.823 0.123 0.000 0.990 134 V HN 0.591 nan 8.190 nan 0.000 0.453 135 I N 4.916 125.646 120.570 0.266 0.000 2.441 135 I HA 0.579 4.753 4.170 0.007 0.000 0.295 135 I C -0.009 176.230 176.117 0.203 0.000 0.994 135 I CA -0.454 60.980 61.300 0.225 0.000 1.144 135 I CB 1.793 39.937 38.000 0.239 0.000 1.314 135 I HN 0.611 nan 8.210 nan 0.000 0.445 136 E N 3.593 123.887 120.200 0.157 0.000 2.369 136 E HA 0.852 5.207 4.350 0.007 0.000 0.270 136 E C -0.505 176.147 176.600 0.086 0.000 0.909 136 E CA -1.053 55.433 56.400 0.143 0.000 0.775 136 E CB 3.012 32.810 29.700 0.164 0.000 1.270 136 E HN 0.802 nan 8.360 nan 0.000 0.445 137 G N 0.386 109.227 108.800 0.068 0.000 2.342 137 G HA2 0.044 4.008 3.960 0.007 0.000 0.297 137 G HA3 0.044 4.008 3.960 0.007 0.000 0.297 137 G C -0.152 174.761 174.900 0.022 0.000 1.313 137 G CA -0.625 44.491 45.100 0.027 0.000 0.830 137 G HN 0.477 nan 8.290 nan 0.000 0.506 138 E N -0.057 120.142 120.200 -0.001 0.000 2.033 138 E HA -0.116 4.238 4.350 0.007 0.000 0.199 138 E C 0.896 177.498 176.600 0.003 0.000 1.011 138 E CA 2.130 58.532 56.400 0.004 0.000 0.815 138 E CB -0.088 29.606 29.700 -0.011 0.000 0.755 138 E HN 0.553 nan 8.360 nan 0.000 0.451 139 N N -2.543 116.139 118.700 -0.029 0.000 2.972 139 N HA 0.355 5.100 4.740 0.007 0.000 0.262 139 N C 0.036 175.476 175.510 -0.117 0.000 1.478 139 N CA -0.025 53.000 53.050 -0.041 0.000 0.841 139 N CB 0.399 38.869 38.487 -0.029 0.000 1.512 139 N HN -0.055 nan 8.380 nan 0.000 0.548 140 A N -0.761 121.956 122.820 -0.172 0.000 1.908 140 A HA -0.190 4.134 4.320 0.007 0.000 0.218 140 A C 1.677 178.887 177.584 -0.622 0.000 1.181 140 A CA 1.540 53.383 52.037 -0.324 0.000 0.627 140 A CB -1.263 17.582 19.000 -0.258 0.000 0.818 140 A HN 0.662 nan 8.150 nan 0.000 0.445 141 Y N 1.037 120.701 120.300 -1.060 0.000 2.181 141 Y HA -0.192 4.363 4.550 0.007 0.000 0.288 141 Y C 2.062 177.714 175.900 -0.412 0.000 1.146 141 Y CA 1.636 59.126 58.100 -1.017 0.000 1.164 141 Y CB -0.784 37.262 38.460 -0.691 0.000 0.982 141 Y HN 0.455 nan 8.280 nan 0.000 0.515 142 D N 0.035 120.258 120.400 -0.295 0.000 2.104 142 D HA -0.205 4.439 4.640 0.007 0.000 0.194 142 D C 2.258 178.469 176.300 -0.148 0.000 0.994 142 D CA 1.770 55.618 54.000 -0.254 0.000 0.830 142 D CB -0.411 40.297 40.800 -0.152 0.000 0.959 142 D HN 0.463 nan 8.370 nan 0.000 0.452 143 I N -0.421 120.096 120.570 -0.089 0.000 2.286 143 I HA -0.224 3.950 4.170 0.007 0.000 0.248 143 I C 2.426 178.622 176.117 0.132 0.000 1.115 143 I CA 0.415 61.733 61.300 0.031 0.000 1.392 143 I CB 0.006 38.033 38.000 0.046 0.000 1.065 143 I HN -0.041 nan 8.210 nan 0.000 0.418 144 V N 0.785 120.761 119.914 0.103 0.000 2.343 144 V HA -0.282 3.843 4.120 0.007 0.000 0.247 144 V C 2.385 178.564 176.094 0.141 0.000 1.051 144 V CA 1.791 64.251 62.300 0.267 0.000 1.036 144 V CB -0.645 31.357 31.823 0.299 0.000 0.654 144 V HN 0.383 nan 8.190 nan 0.000 0.451 145 K N -0.319 120.070 120.400 -0.018 0.000 2.097 145 K HA -0.217 4.107 4.320 0.007 0.000 0.206 145 K C 2.256 178.805 176.600 -0.084 0.000 1.049 145 K CA 1.543 57.773 56.287 -0.096 0.000 0.933 145 K CB -0.202 32.148 32.500 -0.249 0.000 0.717 145 K HN 0.558 nan 8.250 nan 0.000 0.442 146 Q N -0.238 119.532 119.800 -0.049 0.000 2.119 146 Q HA -0.148 4.196 4.340 0.007 0.000 0.201 146 Q C 1.936 177.906 176.000 -0.049 0.000 0.972 146 Q CA 1.258 57.036 55.803 -0.041 0.000 0.847 146 Q CB -0.167 28.572 28.738 0.002 0.000 0.903 146 Q HN 0.229 nan 8.270 nan 0.000 0.433 147 F N 1.647 121.479 119.950 -0.198 0.000 2.134 147 F HA -0.168 4.363 4.527 0.006 0.000 0.299 147 F C 2.091 177.650 175.800 -0.401 0.000 1.097 147 F CA 1.305 59.064 58.000 -0.402 0.000 1.264 147 F CB 0.057 38.610 39.000 -0.745 0.000 1.001 147 F HN -0.102 nan 8.300 nan 0.000 0.479 148 R N 0.338 120.642 120.500 -0.327 0.000 2.127 148 R HA -0.179 4.166 4.340 0.007 0.000 0.238 148 R C 2.405 178.490 176.300 -0.358 0.000 1.134 148 R CA 1.405 57.273 56.100 -0.387 0.000 0.975 148 R CB -0.942 29.243 30.300 -0.192 0.000 0.865 148 R HN 0.376 nan 8.270 nan 0.000 0.447 149 R N 1.106 121.444 120.500 -0.270 0.000 2.073 149 R HA -0.105 4.239 4.340 0.007 0.000 0.234 149 R C 2.192 178.338 176.300 -0.258 0.000 1.134 149 R CA 1.917 57.886 56.100 -0.217 0.000 0.952 149 R CB -0.157 30.050 30.300 -0.154 0.000 0.850 149 R HN 0.193 nan 8.270 nan 0.000 0.433 150 V N -0.061 119.653 119.914 -0.333 0.000 2.871 150 V HA -0.051 4.073 4.120 0.007 0.000 0.256 150 V C 2.036 177.882 176.094 -0.413 0.000 1.082 150 V CA 1.414 63.517 62.300 -0.329 0.000 1.105 150 V CB -0.698 30.944 31.823 -0.302 0.000 0.713 150 V HN 0.466 nan 8.190 nan 0.000 0.473 151 I N -0.756 119.448 120.570 -0.609 0.000 3.564 151 I HA 0.627 4.801 4.170 0.007 0.000 0.294 151 I C 1.041 177.051 176.117 -0.178 0.000 1.289 151 I CA 0.513 61.505 61.300 -0.514 0.000 1.325 151 I CB -0.972 36.479 38.000 -0.916 0.000 1.039 151 I HN 0.492 nan 8.210 nan 0.000 0.474 152 G N 2.141 110.822 108.800 -0.198 0.000 2.733 152 G HA2 -0.248 3.716 3.960 0.007 0.000 0.686 152 G HA3 -0.248 3.716 3.960 0.007 0.000 0.686 152 G C -0.278 174.555 174.900 -0.112 0.000 1.373 152 G CA -0.283 44.733 45.100 -0.141 0.000 0.838 152 G HN 0.712 nan 8.290 nan 0.000 0.588 153 R N 0.430 120.850 120.500 -0.134 0.000 2.640 153 R HA 0.343 4.688 4.340 0.007 0.000 0.270 153 R C 0.808 177.031 176.300 -0.128 0.000 1.024 153 R CA 0.461 56.483 56.100 -0.130 0.000 1.085 153 R CB 0.033 30.262 30.300 -0.118 0.000 0.963 153 R HN 0.606 nan 8.270 nan 0.000 0.426 154 S N 3.176 118.819 115.700 -0.094 0.000 2.576 154 S HA -0.031 4.444 4.470 0.007 0.000 0.276 154 S C -0.612 173.981 174.600 -0.012 0.000 1.339 154 S CA -0.459 57.721 58.200 -0.033 0.000 1.039 154 S CB 0.370 63.539 63.200 -0.051 0.000 0.902 154 S HN 0.520 nan 8.310 nan 0.000 0.516 155 Y N 2.815 123.084 120.300 -0.052 0.000 2.987 155 Y HA 0.060 4.615 4.550 0.007 0.000 0.339 155 Y C -0.388 175.583 175.900 0.118 0.000 1.272 155 Y CA 0.476 58.597 58.100 0.036 0.000 1.562 155 Y CB 0.002 38.529 38.460 0.112 0.000 1.253 155 Y HN 0.472 nan 8.280 nan 0.000 0.604 156 I N 9.328 129.455 120.570 -0.737 0.000 2.439 156 I HA 0.302 4.477 4.170 0.007 0.000 0.285 156 I C -2.277 173.267 176.117 -0.956 0.000 1.021 156 I CA -2.181 58.785 61.300 -0.556 0.000 1.091 156 I CB 1.873 39.697 38.000 -0.293 0.000 1.242 156 I HN 0.534 nan 8.210 nan 0.000 0.439 157 P HA 0.346 nan 4.420 nan 0.000 0.278 157 P C -2.733 174.333 177.300 -0.390 0.000 1.258 157 P CA -1.946 60.729 63.100 -0.708 0.000 0.811 157 P CB 0.239 31.412 31.700 -0.878 0.000 1.063 158 P HA 0.073 nan 4.420 nan 0.000 0.272 158 P C 0.771 177.862 177.300 -0.349 0.000 1.230 158 P CA -0.106 62.771 63.100 -0.372 0.000 0.788 158 P CB 0.952 32.320 31.700 -0.554 0.000 0.949 159 K N 1.439 121.721 120.400 -0.197 0.000 2.211 159 K HA -0.137 4.187 4.320 0.007 0.000 0.203 159 K C 1.861 178.392 176.600 -0.115 0.000 1.050 159 K CA 1.213 57.366 56.287 -0.224 0.000 0.945 159 K CB -0.561 31.605 32.500 -0.557 0.000 0.732 159 K HN 0.460 nan 8.250 nan 0.000 0.451 160 F N -0.216 119.686 119.950 -0.080 0.000 2.269 160 F HA 0.027 4.558 4.527 0.007 0.000 0.301 160 F C 1.719 177.502 175.800 -0.029 0.000 1.082 160 F CA 0.700 58.661 58.000 -0.064 0.000 1.360 160 F CB -0.890 38.050 39.000 -0.100 0.000 1.041 160 F HN -0.086 nan 8.300 nan 0.000 0.512 161 A N -0.283 122.191 122.820 -0.577 0.000 2.216 161 A HA -0.004 4.321 4.320 0.007 0.000 0.214 161 A C 1.514 179.006 177.584 -0.155 0.000 1.160 161 A CA 0.694 52.518 52.037 -0.355 0.000 0.725 161 A CB -1.612 17.003 19.000 -0.641 0.000 0.784 161 A HN 0.485 nan 8.150 nan 0.000 0.472 162 F N -0.178 119.711 119.950 -0.102 0.000 2.773 162 F HA 0.248 4.779 4.527 0.007 0.000 0.304 162 F C 1.734 177.439 175.800 -0.157 0.000 1.129 162 F CA -0.040 57.915 58.000 -0.075 0.000 1.378 162 F CB 0.017 38.974 39.000 -0.072 0.000 1.095 162 F HN 0.250 nan 8.300 nan 0.000 0.565 163 G N -0.387 108.418 108.800 0.007 0.000 2.508 163 G HA2 0.209 4.174 3.960 0.007 0.000 0.278 163 G HA3 0.209 4.174 3.960 0.007 0.000 0.278 163 G C -1.213 173.756 174.900 0.116 0.000 1.389 163 G CA -0.363 44.707 45.100 -0.050 0.000 1.050 163 G HN 0.058 nan 8.290 nan 0.000 0.522 164 F N -0.064 120.002 119.950 0.193 0.000 2.422 164 F HA 0.685 5.216 4.527 0.008 0.000 0.333 164 F C 0.306 176.177 175.800 0.119 0.000 1.095 164 F CA -0.664 57.439 58.000 0.172 0.000 1.038 164 F CB 1.720 40.880 39.000 0.266 0.000 1.156 164 F HN 0.575 nan 8.300 nan 0.000 0.483 165 G N 3.857 112.102 108.800 -0.925 0.000 2.542 165 G HA2 0.491 4.455 3.960 0.007 0.000 0.311 165 G HA3 0.491 4.455 3.960 0.007 0.000 0.311 165 G C -2.190 172.215 174.900 -0.824 0.000 1.298 165 G CA -0.685 44.053 45.100 -0.602 0.000 0.973 165 G HN 0.703 nan 8.290 nan 0.000 0.487 166 Q N 0.068 119.652 119.800 -0.360 0.000 2.333 166 Q HA 0.746 5.090 4.340 0.007 0.000 0.267 166 Q C -0.298 175.856 176.000 0.258 0.000 1.012 166 Q CA -0.215 55.533 55.803 -0.092 0.000 0.824 166 Q CB 1.575 30.290 28.738 -0.038 0.000 1.290 166 Q HN 0.998 nan 8.270 nan 0.000 0.449 167 S N 2.837 118.693 115.700 0.260 0.000 2.579 167 S HA 0.909 5.384 4.470 0.007 0.000 0.272 167 S C -1.257 173.420 174.600 0.128 0.000 1.141 167 S CA -0.850 57.542 58.200 0.321 0.000 0.843 167 S CB 1.505 nan 63.200 nan 0.000 1.122 167 S HN 0.610 nan 8.310 nan 0.000 0.468 168 R N 0.737 121.015 120.500 -0.370 0.000 2.563 168 R HA 0.256 4.601 4.340 0.007 0.000 0.262 168 R C -2.117 174.014 176.300 -0.281 0.000 1.128 168 R CA -0.571 55.208 56.100 -0.535 0.000 0.969 168 R CB 0.707 30.502 30.300 -0.842 0.000 1.251 168 R HN 0.780 nan 8.270 nan 0.000 0.442 169 W N 6.016 127.203 121.300 -0.187 0.000 2.724 169 W HA 0.352 5.017 4.660 0.008 0.000 0.347 169 W C 0.420 176.865 176.519 -0.122 0.000 1.338 169 W CA 1.033 58.359 57.345 -0.032 0.000 1.450 169 W CB 0.009 29.490 29.460 0.034 0.000 1.534 169 W HN 0.907 nan 8.180 nan 0.000 0.508 170 G N 4.779 113.692 108.800 0.190 0.000 3.382 170 G HA2 -0.195 3.769 3.960 0.007 0.000 0.214 170 G HA3 -0.195 3.769 3.960 0.007 0.000 0.214 170 G C -0.438 174.556 174.900 0.157 0.000 1.025 170 G CA -0.604 44.523 45.100 0.045 0.000 0.869 170 G HN 0.170 nan 8.290 nan 0.000 0.458 171 Y N 2.419 122.752 120.300 0.055 0.000 2.729 171 Y HA 0.468 5.022 4.550 0.007 0.000 0.331 171 Y C 1.637 177.562 175.900 0.042 0.000 1.208 171 Y CA 0.972 58.964 58.100 -0.179 0.000 1.521 171 Y CB 0.668 38.782 38.460 -0.577 0.000 1.233 171 Y HN 0.086 nan 8.280 nan 0.000 0.539 172 T N -0.143 114.550 114.554 0.231 0.000 3.313 172 T HA 0.055 4.410 4.350 0.007 0.000 0.266 172 T C 0.631 175.560 174.700 0.381 0.000 0.987 172 T CA 0.673 62.980 62.100 0.345 0.000 1.086 172 T CB 0.229 69.202 68.868 0.176 0.000 1.159 172 T HN 0.620 nan 8.240 nan 0.000 0.450 173 T N 0.317 114.973 114.554 0.170 0.000 2.923 173 T HA 0.491 4.846 4.350 0.007 0.000 0.281 173 T C 0.829 175.563 174.700 0.057 0.000 0.995 173 T CA -0.760 61.304 62.100 -0.060 0.000 0.985 173 T CB 1.669 70.475 68.868 -0.104 0.000 1.114 173 T HN -0.023 nan 8.240 nan 0.000 0.548 174 K N -0.087 120.138 120.400 -0.292 0.000 2.211 174 K HA -0.058 4.266 4.320 0.007 0.000 0.203 174 K C 2.087 178.729 176.600 0.071 0.000 1.050 174 K CA 0.987 57.127 56.287 -0.246 0.000 0.945 174 K CB -0.095 32.012 32.500 -0.655 0.000 0.732 174 K HN 0.525 nan 8.250 nan 0.000 0.451 175 E N 1.307 121.506 120.200 -0.002 0.000 2.072 175 E HA -0.158 4.196 4.350 0.007 0.000 0.191 175 E C 1.445 178.062 176.600 0.029 0.000 0.985 175 E CA 1.227 57.640 56.400 0.021 0.000 0.801 175 E CB -0.163 29.524 29.700 -0.022 0.000 0.750 175 E HN 0.165 nan 8.360 nan 0.000 0.452 176 D N -0.648 119.754 120.400 0.003 0.000 2.133 176 D HA -0.182 4.462 4.640 0.007 0.000 0.195 176 D C 1.708 177.851 176.300 -0.260 0.000 0.997 176 D CA 1.034 54.956 54.000 -0.129 0.000 0.840 176 D CB -0.296 40.411 40.800 -0.156 0.000 0.947 176 D HN 0.224 nan 8.370 nan 0.000 0.452 177 F N 0.644 120.633 119.950 0.065 0.000 2.187 177 F HA 0.075 4.606 4.527 0.007 0.000 0.295 177 F C 2.548 178.402 175.800 0.090 0.000 1.091 177 F CA 0.581 58.640 58.000 0.099 0.000 1.308 177 F CB -0.210 39.031 39.000 0.401 0.000 1.030 177 F HN -0.208 nan 8.300 nan 0.000 0.487 178 R N 0.230 120.922 120.500 0.320 0.000 2.105 178 R HA -0.137 4.208 4.340 0.007 0.000 0.239 178 R C 2.376 178.707 176.300 0.053 0.000 1.135 178 R CA 1.181 57.389 56.100 0.181 0.000 0.967 178 R CB -0.716 29.688 30.300 0.173 0.000 0.861 178 R HN 0.286 nan 8.270 nan 0.000 0.442 179 A N 0.506 123.328 122.820 0.003 0.000 1.930 179 A HA -0.089 4.236 4.320 0.007 0.000 0.217 179 A C 2.318 179.838 177.584 -0.106 0.000 1.175 179 A CA 1.185 53.176 52.037 -0.077 0.000 0.627 179 A CB -0.387 18.566 19.000 -0.079 0.000 0.815 179 A HN 0.111 nan 8.150 nan 0.000 0.443 180 V N -0.100 119.794 119.914 -0.033 0.000 2.295 180 V HA -0.241 3.884 4.120 0.007 0.000 0.246 180 V C 3.073 179.296 176.094 0.215 0.000 1.049 180 V CA 1.902 64.286 62.300 0.141 0.000 1.024 180 V CB -1.231 30.584 31.823 -0.013 0.000 0.648 180 V HN 0.609 nan 8.190 nan 0.000 0.447 181 A N -0.198 122.692 122.820 0.117 0.000 1.883 181 A HA -0.304 4.020 4.320 0.007 0.000 0.217 181 A C 2.349 179.966 177.584 0.056 0.000 1.186 181 A CA 2.399 54.495 52.037 0.098 0.000 0.624 181 A CB -0.525 18.502 19.000 0.045 0.000 0.822 181 A HN 0.537 nan 8.150 nan 0.000 0.444 182 K N -0.780 119.604 120.400 -0.027 0.000 2.026 182 K HA -0.103 4.221 4.320 0.007 0.000 0.208 182 K C 2.057 178.541 176.600 -0.193 0.000 1.048 182 K CA 1.393 57.620 56.287 -0.101 0.000 0.929 182 K CB -0.600 31.828 32.500 -0.120 0.000 0.713 182 K HN 0.380 nan 8.250 nan 0.000 0.439 183 G N -0.387 108.175 108.800 -0.396 0.000 2.450 183 G HA2 -0.248 3.716 3.960 0.007 0.000 0.220 183 G HA3 -0.248 3.716 3.960 0.007 0.000 0.220 183 G C 1.074 175.774 174.900 -0.333 0.000 1.130 183 G CA 0.993 45.607 45.100 -0.811 0.000 0.760 183 G HN 0.337 nan 8.290 nan 0.000 0.557 184 Y N -0.250 120.043 120.300 -0.011 0.000 2.266 184 Y HA 0.212 4.767 4.550 0.008 0.000 0.294 184 Y C 3.000 178.887 175.900 -0.021 0.000 1.127 184 Y CA 0.574 58.728 58.100 0.089 0.000 1.140 184 Y CB 0.090 38.651 38.460 0.170 0.000 1.071 184 Y HN -0.092 nan 8.280 nan 0.000 0.525 185 R N 0.737 121.285 120.500 0.080 0.000 2.115 185 R HA -0.105 4.239 4.340 0.007 0.000 0.230 185 R C 1.681 177.847 176.300 -0.224 0.000 1.111 185 R CA 1.244 57.309 56.100 -0.059 0.000 0.976 185 R CB -0.408 29.858 30.300 -0.057 0.000 0.870 185 R HN 0.539 nan 8.270 nan 0.000 0.445 186 E N -0.021 120.070 120.200 -0.182 0.000 2.216 186 E HA -0.063 4.291 4.350 0.007 0.000 0.192 186 E C 0.774 177.268 176.600 -0.177 0.000 0.988 186 E CA 0.569 56.840 56.400 -0.215 0.000 0.834 186 E CB -0.058 29.558 29.700 -0.139 0.000 0.772 186 E HN 0.416 nan 8.360 nan 0.000 0.479 187 N N 0.286 118.922 118.700 -0.107 0.000 2.313 187 N HA 0.007 4.751 4.740 0.007 0.000 0.207 187 N C -0.721 174.849 175.510 0.099 0.000 1.141 187 N CA -0.063 52.991 53.050 0.007 0.000 0.830 187 N CB 0.275 38.756 38.487 -0.009 0.000 1.008 187 N HN 0.140 nan 8.380 nan 0.000 0.481 188 H N -0.498 118.581 119.070 0.014 0.000 2.690 188 H HA -0.182 4.378 4.556 0.007 0.000 0.309 188 H C -0.304 175.033 175.328 0.015 0.000 1.138 188 H CA 0.639 56.693 56.048 0.010 0.000 1.142 188 H CB -1.759 28.002 29.762 -0.001 0.000 1.410 188 H HN 0.396 nan 8.280 nan 0.000 0.409 189 I N 1.635 122.276 120.570 0.117 0.000 2.395 189 I HA 0.174 4.349 4.170 0.007 0.000 0.289 189 I C -1.815 174.361 176.117 0.098 0.000 1.023 189 I CA -1.753 59.625 61.300 0.130 0.000 1.350 189 I CB 1.150 39.286 38.000 0.226 0.000 1.409 189 I HN -0.169 nan 8.210 nan 0.000 0.507 190 P HA 0.378 nan 4.420 nan 0.000 0.272 190 P C -0.693 176.572 177.300 -0.059 0.000 1.223 190 P CA -0.106 62.788 63.100 -0.342 0.000 0.784 190 P CB 0.982 32.025 31.700 -1.095 0.000 0.923 191 I N 0.550 121.126 120.570 0.010 0.000 2.763 191 I HA 0.177 4.351 4.170 0.007 0.000 0.292 191 I C -1.091 175.112 176.117 0.144 0.000 1.610 191 I CA -0.267 61.155 61.300 0.205 0.000 1.002 191 I CB 2.292 40.307 38.000 0.025 0.000 1.416 191 I HN 0.172 nan 8.210 nan 0.000 0.479 192 D N 4.909 125.398 120.400 0.148 0.000 2.480 192 D HA 0.395 5.039 4.640 0.007 0.000 0.243 192 D C -0.789 175.478 176.300 -0.055 0.000 1.120 192 D CA 0.393 54.440 54.000 0.078 0.000 0.835 192 D CB 0.657 41.571 40.800 0.190 0.000 1.204 192 D HN 0.330 nan 8.370 nan 0.000 0.513 193 M N 0.973 120.512 119.600 -0.102 0.000 2.433 193 M HA 0.462 4.947 4.480 0.007 0.000 0.290 193 M C -1.484 174.680 176.300 -0.226 0.000 1.173 193 M CA -0.498 54.670 55.300 -0.220 0.000 0.905 193 M CB 3.341 35.785 32.600 -0.260 0.000 1.692 193 M HN -0.273 nan 8.290 nan 0.000 0.462 194 I N 1.901 122.343 120.570 -0.213 0.000 2.465 194 I HA 0.422 4.596 4.170 0.007 0.000 0.291 194 I C -1.346 174.750 176.117 -0.035 0.000 1.014 194 I CA -0.837 60.459 61.300 -0.005 0.000 1.093 194 I CB 1.681 39.778 38.000 0.163 0.000 1.267 194 I HN 0.554 nan 8.210 nan 0.000 0.431 195 Y N 5.493 125.880 120.300 0.145 0.000 2.304 195 Y HA 0.437 4.991 4.550 0.007 0.000 0.328 195 Y C 0.282 176.455 175.900 0.455 0.000 1.123 195 Y CA -0.451 57.728 58.100 0.132 0.000 1.218 195 Y CB 1.193 39.518 38.460 -0.225 0.000 1.207 195 Y HN 0.340 nan 8.280 nan 0.000 0.495 196 M N 3.539 123.470 119.600 0.552 0.000 2.066 196 M HA 0.221 4.705 4.480 0.007 0.000 0.340 196 M C -0.683 176.005 176.300 0.648 0.000 1.053 196 M CA -0.524 55.126 55.300 0.582 0.000 0.983 196 M CB 0.770 33.391 32.600 0.036 0.000 1.520 196 M HN 0.617 nan 8.290 nan 0.000 0.428 197 D N 2.440 123.249 120.400 0.681 0.000 2.447 197 D HA 0.236 4.881 4.640 0.007 0.000 0.265 197 D C 1.408 177.953 176.300 0.408 0.000 1.250 197 D CA -0.330 53.973 54.000 0.505 0.000 1.046 197 D CB 0.958 42.038 40.800 0.467 0.000 1.095 197 D HN 0.720 nan 8.370 nan 0.000 0.555 198 I N -1.581 119.051 120.570 0.103 0.000 2.502 198 I HA -0.204 3.971 4.170 0.007 0.000 0.258 198 I C 0.803 176.984 176.117 0.108 0.000 1.172 198 I CA 1.216 62.536 61.300 0.034 0.000 1.430 198 I CB -0.270 37.627 38.000 -0.173 0.000 1.086 198 I HN 0.073 nan 8.210 nan 0.000 0.440 199 D N 1.146 121.692 120.400 0.244 0.000 2.350 199 D HA -0.156 4.488 4.640 0.007 0.000 0.216 199 D C 1.914 178.314 176.300 0.166 0.000 0.968 199 D CA 1.215 55.321 54.000 0.176 0.000 0.894 199 D CB -0.185 40.779 40.800 0.273 0.000 0.909 199 D HN 0.766 nan 8.370 nan 0.000 0.520 200 Y N -0.207 120.213 120.300 0.201 0.000 2.516 200 Y HA 0.162 4.716 4.550 0.007 0.000 0.291 200 Y C 1.062 176.974 175.900 0.019 0.000 1.131 200 Y CA -0.226 57.990 58.100 0.193 0.000 1.281 200 Y CB -0.345 38.160 38.460 0.076 0.000 1.013 200 Y HN -0.222 nan 8.280 nan 0.000 0.554 201 M N 1.355 120.460 119.600 -0.824 0.000 2.202 201 M HA 0.097 4.581 4.480 0.007 0.000 0.316 201 M C -0.146 175.917 176.300 -0.396 0.000 1.138 201 M CA -0.409 54.460 55.300 -0.719 0.000 1.151 201 M CB 0.674 32.850 32.600 -0.706 0.000 1.422 201 M HN 0.061 nan 8.290 nan 0.000 0.471 202 Q N 1.895 121.506 119.800 -0.315 0.000 2.344 202 Q HA 0.039 4.383 4.340 0.007 0.000 0.253 202 Q C -0.973 174.820 176.000 -0.345 0.000 1.050 202 Q CA 0.450 56.093 55.803 -0.268 0.000 0.912 202 Q CB -0.102 28.520 28.738 -0.194 0.000 1.258 202 Q HN 0.516 nan 8.270 nan 0.000 0.443 203 D N 4.898 125.045 120.400 -0.423 0.000 2.701 203 D HA -0.271 4.373 4.640 0.007 0.000 0.235 203 D C -0.682 175.424 176.300 -0.323 0.000 1.155 203 D CA 1.111 54.845 54.000 -0.445 0.000 0.649 203 D CB -1.098 39.565 40.800 -0.228 0.000 1.050 203 D HN 0.777 nan 8.370 nan 0.000 0.425 204 F N -2.722 117.125 119.950 -0.172 0.000 3.034 204 F HA -0.295 4.236 4.527 0.007 0.000 0.286 204 F C 0.988 176.663 175.800 -0.209 0.000 0.804 204 F CA 0.800 58.697 58.000 -0.171 0.000 1.161 204 F CB -2.030 36.945 39.000 -0.042 0.000 1.317 204 F HN 0.085 nan 8.300 nan 0.000 0.453 205 K N 1.424 121.699 120.400 -0.209 0.000 2.312 205 K HA 0.186 4.511 4.320 0.007 0.000 0.287 205 K C 0.212 176.702 176.600 -0.183 0.000 1.062 205 K CA -0.691 55.415 56.287 -0.301 0.000 0.934 205 K CB 0.447 32.493 32.500 -0.756 0.000 1.027 205 K HN -0.036 nan 8.250 nan 0.000 0.478 206 D N 2.308 122.682 120.400 -0.042 0.000 2.533 206 D HA -0.090 4.554 4.640 0.007 0.000 0.236 206 D C 0.180 176.358 176.300 -0.203 0.000 1.137 206 D CA 0.739 54.562 54.000 -0.296 0.000 0.867 206 D CB 0.026 40.635 40.800 -0.318 0.000 1.170 206 D HN 0.434 nan 8.370 nan 0.000 0.474 207 F N -1.290 118.571 119.950 -0.149 0.000 2.965 207 F HA -0.258 4.273 4.527 0.007 0.000 0.287 207 F C 0.916 176.386 175.800 -0.550 0.000 0.790 207 F CA 0.715 58.554 58.000 -0.269 0.000 1.279 207 F CB -2.567 36.179 39.000 -0.424 0.000 1.409 207 F HN 0.295 nan 8.300 nan 0.000 0.446 208 T N -3.015 111.447 114.554 -0.153 0.000 2.926 208 T HA 0.911 5.265 4.350 0.007 0.000 0.289 208 T C -0.397 174.324 174.700 0.036 0.000 1.054 208 T CA -0.905 61.108 62.100 -0.145 0.000 1.015 208 T CB 2.728 71.484 68.868 -0.187 0.000 1.167 208 T HN 0.063 nan 8.240 nan 0.000 0.526 209 V N 1.979 121.945 119.914 0.087 0.000 2.735 209 V HA 0.461 4.585 4.120 0.007 0.000 0.310 209 V C -0.018 176.086 176.094 0.016 0.000 1.061 209 V CA -1.198 61.086 62.300 -0.027 0.000 0.913 209 V CB 1.896 33.592 31.823 -0.212 0.000 1.005 209 V HN 1.035 nan 8.190 nan 0.000 0.428 210 N N 2.985 121.723 118.700 0.063 0.000 2.412 210 N HA -0.006 4.738 4.740 0.007 0.000 0.279 210 N C 0.975 176.574 175.510 0.148 0.000 1.287 210 N CA 0.508 53.609 53.050 0.086 0.000 0.948 210 N CB 0.638 39.188 38.487 0.106 0.000 1.255 210 N HN 0.739 nan 8.380 nan 0.000 0.485 211 E N 2.436 122.686 120.200 0.083 0.000 2.338 211 E HA -0.160 4.194 4.350 0.007 0.000 0.197 211 E C 1.382 178.016 176.600 0.056 0.000 1.007 211 E CA 0.583 57.042 56.400 0.098 0.000 0.849 211 E CB 0.331 30.078 29.700 0.078 0.000 0.774 211 E HN 0.609 nan 8.360 nan 0.000 0.506 212 K N 0.910 121.317 120.400 0.012 0.000 2.007 212 K HA -0.113 4.211 4.320 0.007 0.000 0.206 212 K C 1.617 178.164 176.600 -0.088 0.000 1.047 212 K CA 1.214 57.483 56.287 -0.031 0.000 0.937 212 K CB 0.158 32.631 32.500 -0.044 0.000 0.718 212 K HN 0.012 nan 8.250 nan 0.000 0.438 213 N N -0.076 118.533 118.700 -0.152 0.000 2.270 213 N HA -0.073 4.672 4.740 0.007 0.000 0.181 213 N C -0.134 174.998 175.510 -0.630 0.000 1.016 213 N CA 0.892 53.689 53.050 -0.422 0.000 0.870 213 N CB 0.135 38.292 38.487 -0.549 0.000 0.979 213 N HN 0.085 nan 8.380 nan 0.000 0.431 214 F N 0.156 120.108 119.950 0.004 0.000 2.449 214 F HA 0.388 4.920 4.527 0.008 0.000 0.344 214 F C -1.711 174.140 175.800 0.085 0.000 1.180 214 F CA -2.029 56.003 58.000 0.053 0.000 1.209 214 F CB 1.866 40.967 39.000 0.168 0.000 1.440 214 F HN -0.137 nan 8.300 nan 0.000 0.526 215 P HA -0.123 nan 4.420 nan 0.000 0.217 215 P C 0.334 177.728 177.300 0.157 0.000 1.151 215 P CA 1.359 64.530 63.100 0.119 0.000 0.828 215 P CB 0.392 32.126 31.700 0.057 0.000 0.788 216 D N -1.708 118.803 120.400 0.184 0.000 2.502 216 D HA 0.091 4.736 4.640 0.007 0.000 0.301 216 D C 0.470 176.916 176.300 0.243 0.000 1.202 216 D CA -0.852 53.254 54.000 0.177 0.000 0.878 216 D CB -0.387 40.480 40.800 0.112 0.000 1.062 216 D HN -0.212 nan 8.370 nan 0.000 0.499 217 F N 2.815 122.847 119.950 0.136 0.000 2.091 217 F HA -0.063 4.468 4.527 0.007 0.000 0.299 217 F C -1.060 174.780 175.800 0.067 0.000 1.103 217 F CA 1.200 59.275 58.000 0.123 0.000 1.228 217 F CB -0.916 38.102 39.000 0.031 0.000 0.984 217 F HN 0.261 nan 8.300 nan 0.000 0.477 218 P HA -0.153 nan 4.420 nan 0.000 0.218 218 P C 1.485 178.680 177.300 -0.175 0.000 1.148 218 P CA 1.649 64.634 63.100 -0.191 0.000 0.822 218 P CB -0.091 31.570 31.700 -0.064 0.000 0.784 219 E N -1.400 118.766 120.200 -0.058 0.000 2.072 219 E HA -0.152 4.202 4.350 0.007 0.000 0.191 219 E C 1.839 178.421 176.600 -0.030 0.000 0.985 219 E CA 0.927 57.309 56.400 -0.030 0.000 0.801 219 E CB -0.945 28.776 29.700 0.035 0.000 0.750 219 E HN 0.285 nan 8.360 nan 0.000 0.452 220 F N 1.634 121.490 119.950 -0.158 0.000 2.186 220 F HA -0.161 4.371 4.527 0.007 0.000 0.299 220 F C 2.197 177.813 175.800 -0.307 0.000 1.090 220 F CA 0.712 58.618 58.000 -0.156 0.000 1.307 220 F CB -0.252 38.738 39.000 -0.018 0.000 1.019 220 F HN -0.229 nan 8.300 nan 0.000 0.489 221 V N 0.790 120.367 119.914 -0.562 0.000 2.332 221 V HA -0.346 3.779 4.120 0.007 0.000 0.248 221 V C 2.517 178.321 176.094 -0.483 0.000 1.055 221 V CA 2.381 64.279 62.300 -0.671 0.000 1.038 221 V CB -0.806 30.590 31.823 -0.713 0.000 0.651 221 V HN 0.332 nan 8.190 nan 0.000 0.450 222 K N 0.232 120.423 120.400 -0.348 0.000 2.057 222 K HA -0.240 4.085 4.320 0.007 0.000 0.206 222 K C 2.252 178.700 176.600 -0.253 0.000 1.050 222 K CA 1.838 57.972 56.287 -0.256 0.000 0.935 222 K CB -0.208 32.188 32.500 -0.173 0.000 0.715 222 K HN 0.585 nan 8.250 nan 0.000 0.439 223 E N -0.027 120.018 120.200 -0.257 0.000 2.097 223 E HA -0.237 4.117 4.350 0.007 0.000 0.196 223 E C 1.893 178.316 176.600 -0.296 0.000 1.000 223 E CA 1.391 57.657 56.400 -0.224 0.000 0.804 223 E CB 0.045 29.652 29.700 -0.156 0.000 0.740 223 E HN 0.279 nan 8.360 nan 0.000 0.454 224 M N 0.596 119.915 119.600 -0.470 0.000 2.156 224 M HA -0.082 4.402 4.480 0.007 0.000 0.264 224 M C 2.318 178.431 176.300 -0.313 0.000 1.067 224 M CA 1.353 56.396 55.300 -0.428 0.000 1.131 224 M CB -0.778 31.467 32.600 -0.592 0.000 1.368 224 M HN 0.057 nan 8.290 nan 0.000 0.416 225 K N 0.337 120.543 120.400 -0.323 0.000 2.209 225 K HA -0.167 4.157 4.320 0.007 0.000 0.204 225 K C 0.998 177.474 176.600 -0.206 0.000 1.048 225 K CA 1.164 57.286 56.287 -0.275 0.000 0.940 225 K CB 0.070 32.401 32.500 -0.283 0.000 0.729 225 K HN 0.220 nan 8.250 nan 0.000 0.451 226 D N 0.762 121.053 120.400 -0.181 0.000 2.350 226 D HA -0.100 4.544 4.640 0.007 0.000 0.216 226 D C 0.607 176.838 176.300 -0.115 0.000 0.968 226 D CA 0.960 54.880 54.000 -0.133 0.000 0.894 226 D CB 0.230 40.962 40.800 -0.114 0.000 0.909 226 D HN 0.387 nan 8.370 nan 0.000 0.520 227 Q N 0.423 120.145 119.800 -0.130 0.000 2.189 227 Q HA 0.065 4.410 4.340 0.007 0.000 0.221 227 Q C -0.595 175.343 176.000 -0.103 0.000 0.848 227 Q CA -0.221 55.520 55.803 -0.103 0.000 1.007 227 Q CB 0.726 29.405 28.738 -0.098 0.000 1.116 227 Q HN -0.044 nan 8.270 nan 0.000 0.481 228 E N 0.500 120.626 120.200 -0.124 0.000 2.210 228 E HA -0.221 4.134 4.350 0.007 0.000 0.201 228 E C -1.040 175.474 176.600 -0.144 0.000 1.339 228 E CA 0.874 57.196 56.400 -0.130 0.000 0.699 228 E CB -1.482 28.175 29.700 -0.073 0.000 1.126 228 E HN 0.430 nan 8.360 nan 0.000 0.355 229 L N 0.971 122.074 121.223 -0.200 0.000 2.404 229 L HA 0.414 4.758 4.340 0.007 0.000 0.272 229 L C 0.382 177.066 176.870 -0.311 0.000 0.980 229 L CA -0.460 54.250 54.840 -0.216 0.000 0.836 229 L CB 1.639 43.592 42.059 -0.177 0.000 1.238 229 L HN -0.079 nan 8.230 nan 0.000 0.408 230 R N 4.034 124.317 120.500 -0.363 0.000 2.265 230 R HA 0.537 4.881 4.340 0.007 0.000 0.328 230 R C -0.899 175.161 176.300 -0.400 0.000 0.969 230 R CA -0.737 55.090 56.100 -0.455 0.000 0.832 230 R CB 1.453 31.334 30.300 -0.700 0.000 1.139 230 R HN 0.489 nan 8.270 nan 0.000 0.457 231 L N 4.740 125.732 121.223 -0.385 0.000 2.418 231 L HA 0.164 4.509 4.340 0.007 0.000 0.274 231 L C 0.016 176.690 176.870 -0.327 0.000 1.135 231 L CA 0.006 54.644 54.840 -0.336 0.000 0.870 231 L CB 0.317 42.160 42.059 -0.361 0.000 1.154 231 L HN 0.417 nan 8.230 nan 0.000 0.462 232 I N 5.377 125.757 120.570 -0.316 0.000 2.388 232 I HA 0.344 4.518 4.170 0.007 0.000 0.281 232 I C -2.264 173.904 176.117 0.086 0.000 1.046 232 I CA -2.585 58.571 61.300 -0.240 0.000 1.187 232 I CB 0.627 38.320 38.000 -0.511 0.000 1.351 232 I HN 0.267 nan 8.210 nan 0.000 0.472 233 P HA 0.386 nan 4.420 nan 0.000 0.281 233 P C -0.045 177.355 177.300 0.166 0.000 1.249 233 P CA -0.518 62.559 63.100 -0.039 0.000 0.810 233 P CB 1.817 33.258 31.700 -0.432 0.000 1.008 234 I N 2.305 122.858 120.570 -0.028 0.000 2.577 234 I HA 0.357 4.531 4.170 0.007 0.000 0.300 234 I C -0.650 175.375 176.117 -0.153 0.000 0.990 234 I CA -0.747 60.196 61.300 -0.596 0.000 1.283 234 I CB 0.487 37.801 38.000 -1.143 0.000 1.411 234 I HN 0.096 nan 8.210 nan 0.000 0.515 235 I N 5.653 126.099 120.570 -0.207 0.000 2.499 235 I HA 0.354 4.529 4.170 0.007 0.000 0.288 235 I C -0.841 175.223 176.117 -0.089 0.000 1.048 235 I CA -0.506 60.679 61.300 -0.193 0.000 1.062 235 I CB 1.663 39.496 38.000 -0.277 0.000 1.238 235 I HN 0.486 nan 8.210 nan 0.000 0.426 236 D N 3.292 123.663 120.400 -0.048 0.000 2.385 236 D HA 0.537 5.182 4.640 0.007 0.000 0.254 236 D C 0.800 177.203 176.300 0.171 0.000 1.053 236 D CA -0.410 53.626 54.000 0.061 0.000 0.992 236 D CB 2.000 42.846 40.800 0.076 0.000 1.145 236 D HN 0.558 nan 8.370 nan 0.000 0.523 237 A N 0.280 123.217 122.820 0.194 0.000 1.970 237 A HA 0.219 4.543 4.320 0.007 0.000 0.216 237 A C 1.217 179.037 177.584 0.394 0.000 1.170 237 A CA 0.993 53.193 52.037 0.272 0.000 0.645 237 A CB -0.481 18.669 19.000 0.251 0.000 0.816 237 A HN 0.442 nan 8.150 nan 0.000 0.447 238 G N 0.023 109.011 108.800 0.314 0.000 2.349 238 G HA2 0.464 4.428 3.960 0.007 0.000 0.281 238 G HA3 0.464 4.428 3.960 0.007 0.000 0.281 238 G C -0.521 174.432 174.900 0.089 0.000 1.182 238 G CA -0.197 44.976 45.100 0.122 0.000 0.899 238 G HN 0.132 nan 8.290 nan 0.000 0.455 239 V N 3.764 123.741 119.914 0.104 0.000 2.406 239 V HA 0.190 4.314 4.120 0.007 0.000 0.272 239 V C 0.843 176.992 176.094 0.093 0.000 1.043 239 V CA -0.870 61.571 62.300 0.234 0.000 0.915 239 V CB 1.154 33.241 31.823 0.440 0.000 0.988 239 V HN 0.808 nan 8.190 nan 0.000 0.466 240 K N 4.054 124.573 120.400 0.197 0.000 2.484 240 K HA 0.125 4.450 4.320 0.007 0.000 0.280 240 K C -0.425 176.142 176.600 -0.055 0.000 1.013 240 K CA -0.306 55.984 56.287 0.005 0.000 1.029 240 K CB 0.669 33.138 32.500 -0.052 0.000 0.902 240 K HN 0.498 nan 8.250 nan 0.000 0.481 241 V N 5.190 124.884 119.914 -0.367 0.000 2.421 241 V HA 0.065 4.190 4.120 0.007 0.000 0.271 241 V C 0.105 175.837 176.094 -0.604 0.000 1.031 241 V CA 0.419 62.298 62.300 -0.703 0.000 1.032 241 V CB 0.098 31.538 31.823 -0.640 0.000 1.009 241 V HN 0.879 nan 8.190 nan 0.000 0.477 242 E N 4.925 124.646 120.200 -0.799 0.000 2.428 242 E HA 0.215 4.569 4.350 0.007 0.000 0.307 242 E C -0.822 175.679 176.600 -0.165 0.000 0.902 242 E CA -0.808 55.388 56.400 -0.340 0.000 0.799 242 E CB 1.022 30.642 29.700 -0.132 0.000 1.351 242 E HN 0.529 nan 8.360 nan 0.000 0.392 243 K N 1.905 122.264 120.400 -0.067 0.000 2.491 243 K HA 0.080 4.405 4.320 0.007 0.000 0.279 243 K C 0.888 177.582 176.600 0.156 0.000 1.026 243 K CA 1.611 57.980 56.287 0.136 0.000 1.070 243 K CB 0.786 33.343 32.500 0.096 0.000 0.887 243 K HN 0.920 nan 8.250 nan 0.000 0.481 244 G N 2.654 111.584 108.800 0.218 0.000 2.234 244 G HA2 -0.301 3.663 3.960 0.007 0.000 0.235 244 G HA3 -0.301 3.663 3.960 0.007 0.000 0.235 244 G C -0.266 174.776 174.900 0.237 0.000 0.997 244 G CA 0.038 45.242 45.100 0.174 0.000 0.623 244 G HN 0.627 nan 8.290 nan 0.000 0.514 245 Y N 3.846 124.228 120.300 0.137 0.000 2.637 245 Y HA 0.419 4.974 4.550 0.009 0.000 0.350 245 Y C 1.680 177.705 175.900 0.208 0.000 1.069 245 Y CA -0.296 57.885 58.100 0.135 0.000 1.397 245 Y CB 0.308 38.836 38.460 0.113 0.000 1.163 245 Y HN 0.629 nan 8.280 nan 0.000 0.527 246 E N 2.757 123.046 120.200 0.148 0.000 2.118 246 E HA -0.180 4.174 4.350 0.007 0.000 0.195 246 E C 1.407 177.969 176.600 -0.064 0.000 0.992 246 E CA 1.881 58.302 56.400 0.034 0.000 0.804 246 E CB -0.561 29.164 29.700 0.042 0.000 0.741 246 E HN 0.431 nan 8.360 nan 0.000 0.458 247 V N 0.623 120.339 119.914 -0.331 0.000 2.287 247 V HA -0.311 3.814 4.120 0.007 0.000 0.248 247 V C 2.306 178.441 176.094 0.067 0.000 1.053 247 V CA 2.119 64.301 62.300 -0.196 0.000 1.027 247 V CB -0.955 30.648 31.823 -0.367 0.000 0.646 247 V HN 0.369 nan 8.190 nan 0.000 0.447 248 Y N 1.527 121.590 120.300 -0.396 0.000 2.070 248 Y HA -0.242 4.313 4.550 0.009 0.000 0.280 248 Y C 2.679 178.697 175.900 0.198 0.000 1.148 248 Y CA 2.149 60.322 58.100 0.121 0.000 1.125 248 Y CB -0.384 38.134 38.460 0.097 0.000 0.975 248 Y HN 0.234 nan 8.280 nan 0.000 0.492 249 E N 0.548 120.715 120.200 -0.054 0.000 2.085 249 E HA -0.240 4.114 4.350 0.007 0.000 0.194 249 E C 2.055 178.527 176.600 -0.213 0.000 0.994 249 E CA 1.876 58.171 56.400 -0.175 0.000 0.801 249 E CB -0.342 29.363 29.700 0.009 0.000 0.743 249 E HN 0.723 nan 8.360 nan 0.000 0.453 250 E N -0.065 120.073 120.200 -0.104 0.000 2.106 250 E HA -0.088 4.266 4.350 0.007 0.000 0.192 250 E C 2.158 178.414 176.600 -0.574 0.000 0.984 250 E CA 0.857 57.149 56.400 -0.181 0.000 0.806 250 E CB -0.202 29.592 29.700 0.157 0.000 0.750 250 E HN 0.303 nan 8.360 nan 0.000 0.458 251 G N 0.753 109.199 108.800 -0.591 0.000 2.402 251 G HA2 -0.207 3.758 3.960 0.007 0.000 0.216 251 G HA3 -0.207 3.758 3.960 0.007 0.000 0.216 251 G C 1.720 175.942 174.900 -1.131 0.000 1.162 251 G CA 0.572 44.858 45.100 -1.358 0.000 0.777 251 G HN 0.108 nan 8.290 nan 0.000 0.539 252 V N 0.886 120.444 119.914 -0.594 0.000 2.358 252 V HA -0.116 4.009 4.120 0.007 0.000 0.246 252 V C 2.647 178.495 176.094 -0.411 0.000 1.047 252 V CA 2.173 64.247 62.300 -0.377 0.000 1.035 252 V CB -0.348 31.249 31.823 -0.376 0.000 0.658 252 V HN 0.454 nan 8.190 nan 0.000 0.452 253 K N 0.555 120.694 120.400 -0.436 0.000 2.026 253 K HA -0.174 4.150 4.320 0.007 0.000 0.208 253 K C 1.495 177.814 176.600 -0.468 0.000 1.048 253 K CA 1.835 57.899 56.287 -0.371 0.000 0.929 253 K CB -0.150 32.168 32.500 -0.305 0.000 0.713 253 K HN 0.458 nan 8.250 nan 0.000 0.439 254 N N 1.482 119.731 118.700 -0.751 0.000 2.268 254 N HA -0.006 4.739 4.740 0.007 0.000 0.204 254 N C -0.710 174.257 175.510 -0.905 0.000 1.124 254 N CA 0.126 52.610 53.050 -0.943 0.000 0.838 254 N CB 0.289 37.828 38.487 -1.580 0.000 0.994 254 N HN 0.215 nan 8.380 nan 0.000 0.489 255 N N 0.811 119.121 118.700 -0.649 0.000 2.714 255 N HA -0.208 4.536 4.740 0.007 0.000 0.253 255 N C -0.411 174.902 175.510 -0.329 0.000 1.024 255 N CA 0.509 53.319 53.050 -0.399 0.000 0.726 255 N CB -1.402 36.945 38.487 -0.233 0.000 0.908 255 N HN 0.387 nan 8.380 nan 0.000 0.542 256 Y N -1.281 118.673 120.300 -0.576 0.000 2.482 256 Y HA 0.268 4.820 4.550 0.003 0.000 0.270 256 Y C 0.879 176.598 175.900 -0.302 0.000 1.152 256 Y CA -0.261 57.509 58.100 -0.550 0.000 1.292 256 Y CB 0.231 38.072 38.460 -1.033 0.000 1.070 256 Y HN 0.073 nan 8.280 nan 0.000 0.528 257 F N -1.041 118.935 119.950 0.043 0.000 2.377 257 F HA 0.325 4.856 4.527 0.007 0.000 0.328 257 F C 0.700 176.558 175.800 0.096 0.000 1.094 257 F CA -2.026 56.026 58.000 0.086 0.000 1.093 257 F CB 0.209 39.190 39.000 -0.033 0.000 1.214 257 F HN -0.303 nan 8.300 nan 0.000 0.518 258 C N 2.888 122.426 119.300 0.397 0.000 2.634 258 C HA 0.240 4.704 4.460 0.007 0.000 0.418 258 C C 0.490 175.642 174.990 0.270 0.000 1.373 258 C CA -0.768 58.435 59.018 0.309 0.000 1.756 258 C CB -1.143 26.814 27.740 0.362 0.000 2.589 258 C HN 0.596 nan 8.230 nan 0.000 0.602 259 K N 2.717 123.265 120.400 0.247 0.000 2.166 259 K HA 0.522 4.846 4.320 0.007 0.000 0.245 259 K C 0.090 176.867 176.600 0.296 0.000 0.967 259 K CA -0.624 55.788 56.287 0.209 0.000 0.863 259 K CB 1.437 34.002 32.500 0.109 0.000 1.107 259 K HN 0.608 nan 8.250 nan 0.000 0.436 260 R N 0.903 121.561 120.500 0.264 0.000 2.652 260 R HA -0.014 4.331 4.340 0.007 0.000 0.272 260 R C 1.368 177.750 176.300 0.136 0.000 1.162 260 R CA -0.191 56.080 56.100 0.285 0.000 1.199 260 R CB 0.224 30.678 30.300 0.257 0.000 1.166 260 R HN 0.797 nan 8.270 nan 0.000 0.597 261 E N 0.936 121.200 120.200 0.106 0.000 2.160 261 E HA -0.229 4.125 4.350 0.007 0.000 0.195 261 E C 0.728 177.249 176.600 -0.132 0.000 0.991 261 E CA 1.940 58.231 56.400 -0.182 0.000 0.810 261 E CB 0.005 29.681 29.700 -0.040 0.000 0.742 261 E HN 0.630 nan 8.360 nan 0.000 0.466 262 D N -1.520 118.865 120.400 -0.024 0.000 2.340 262 D HA 0.062 4.706 4.640 0.007 0.000 0.220 262 D C 1.307 177.595 176.300 -0.020 0.000 1.039 262 D CA 0.814 54.802 54.000 -0.019 0.000 0.866 262 D CB 0.414 41.222 40.800 0.012 0.000 0.913 262 D HN 0.352 nan 8.370 nan 0.000 0.523 263 G N 0.037 108.826 108.800 -0.019 0.000 2.234 263 G HA2 -0.282 3.683 3.960 0.007 0.000 0.235 263 G HA3 -0.282 3.683 3.960 0.007 0.000 0.235 263 G C 0.469 175.372 174.900 0.006 0.000 0.997 263 G CA 0.250 45.341 45.100 -0.015 0.000 0.623 263 G HN 0.848 nan 8.290 nan 0.000 0.514 264 S N 0.918 116.634 115.700 0.027 0.000 2.579 264 S HA 0.449 4.923 4.470 0.007 0.000 0.275 264 S C -0.226 174.396 174.600 0.036 0.000 1.345 264 S CA -0.093 58.125 58.200 0.030 0.000 1.031 264 S CB 1.343 64.573 63.200 0.051 0.000 0.892 264 S HN 0.230 nan 8.310 nan 0.000 0.529 265 D N 1.766 122.142 120.400 -0.040 0.000 2.371 265 D HA 0.167 4.811 4.640 0.007 0.000 0.256 265 D C -0.174 176.099 176.300 -0.045 0.000 1.193 265 D CA -0.000 53.898 54.000 -0.170 0.000 0.881 265 D CB 0.155 40.559 40.800 -0.660 0.000 1.143 265 D HN 0.549 nan 8.370 nan 0.000 0.473 266 F N 3.091 123.001 119.950 -0.066 0.000 2.572 266 F HA 0.055 4.587 4.527 0.008 0.000 0.370 266 F C -0.315 175.468 175.800 -0.028 0.000 1.103 266 F CA -0.174 57.810 58.000 -0.026 0.000 1.286 266 F CB 0.557 39.538 39.000 -0.032 0.000 1.105 266 F HN 0.015 nan 8.300 nan 0.000 0.583 267 V N 6.315 125.708 119.914 -0.869 0.000 2.370 267 V HA 0.724 4.848 4.120 0.007 0.000 0.283 267 V C -0.119 175.224 176.094 -1.252 0.000 1.023 267 V CA -0.439 61.379 62.300 -0.804 0.000 0.857 267 V CB 0.802 32.358 31.823 -0.445 0.000 0.985 267 V HN 1.028 nan 8.190 nan 0.000 0.443 268 A N 4.193 126.374 122.820 -1.065 0.000 2.356 268 A HA 0.911 5.235 4.320 0.007 0.000 0.310 268 A C -0.118 176.994 177.584 -0.787 0.000 1.075 268 A CA -0.438 51.072 52.037 -0.877 0.000 0.746 268 A CB 1.549 20.100 19.000 -0.749 0.000 1.221 268 A HN 1.211 nan 8.150 nan 0.000 0.443 269 A N 2.016 124.352 122.820 -0.806 0.000 2.328 269 A HA 0.676 5.000 4.320 0.007 0.000 0.284 269 A C 0.125 177.169 177.584 -0.900 0.000 1.160 269 A CA -0.161 51.347 52.037 -0.881 0.000 0.818 269 A CB 0.092 18.180 19.000 -1.520 0.000 1.087 269 A HN 1.316 nan 8.150 nan 0.000 0.504 270 V N 0.892 120.292 119.914 -0.858 0.000 3.703 270 V HA 0.283 4.408 4.120 0.007 0.000 0.306 270 V C 1.019 176.638 176.094 -0.791 0.000 1.407 270 V CA -0.704 60.774 62.300 -1.369 0.000 0.974 270 V CB -0.354 30.859 31.823 -1.016 0.000 1.188 270 V HN 1.114 nan 8.190 nan 0.000 0.477 271 W N 0.469 121.449 121.300 -0.533 0.000 2.305 271 W HA -0.106 4.558 4.660 0.008 0.000 0.308 271 W C -0.719 175.503 176.519 -0.494 0.000 1.226 271 W CA 1.761 58.808 57.345 -0.498 0.000 1.253 271 W CB -1.421 27.612 29.460 -0.712 0.000 1.146 271 W HN 0.480 nan 8.180 nan 0.000 0.507 272 P HA 0.207 nan 4.420 nan 0.000 0.253 272 P C 0.744 178.041 177.300 -0.004 0.000 1.260 272 P CA 1.390 64.546 63.100 0.094 0.000 0.800 272 P CB 0.186 31.912 31.700 0.044 0.000 1.162 273 G N 0.396 109.150 108.800 -0.076 0.000 2.509 273 G HA2 -0.212 3.752 3.960 0.007 0.000 0.256 273 G HA3 -0.212 3.752 3.960 0.007 0.000 0.256 273 G C -0.917 173.824 174.900 -0.265 0.000 1.152 273 G CA -0.361 44.676 45.100 -0.106 0.000 0.951 273 G HN 0.167 nan 8.290 nan 0.000 0.559 274 D N 2.343 122.590 120.400 -0.255 0.000 2.450 274 D HA 0.501 5.145 4.640 0.007 0.000 0.247 274 D C 1.035 177.060 176.300 -0.459 0.000 1.162 274 D CA 1.409 55.183 54.000 -0.377 0.000 0.879 274 D CB 0.992 41.600 40.800 -0.319 0.000 1.163 274 D HN 0.878 nan 8.370 nan 0.000 0.472 275 T N -0.231 113.960 114.554 -0.605 0.000 2.865 275 T HA 0.495 4.850 4.350 0.007 0.000 0.294 275 T C -0.573 173.607 174.700 -0.867 0.000 1.119 275 T CA -0.918 60.792 62.100 -0.651 0.000 1.007 275 T CB 1.756 70.298 68.868 -0.543 0.000 1.225 275 T HN 0.250 nan 8.240 nan 0.000 0.515 276 H N -0.092 118.560 119.070 -0.696 0.000 2.621 276 H HA 0.592 5.154 4.556 0.010 0.000 0.360 276 H C -1.080 173.829 175.328 -0.698 0.000 1.163 276 H CA -1.181 54.349 56.048 -0.865 0.000 1.194 276 H CB 1.103 30.043 29.762 -1.370 0.000 1.649 276 H HN 0.498 nan 8.280 nan 0.000 0.532 277 F N 2.311 122.229 119.950 -0.053 0.000 2.404 277 F HA 0.297 4.827 4.527 0.005 0.000 0.354 277 F C -1.861 174.189 175.800 0.417 0.000 1.122 277 F CA -2.955 55.135 58.000 0.149 0.000 1.080 277 F CB 0.776 39.842 39.000 0.111 0.000 1.131 277 F HN 0.216 nan 8.300 nan 0.000 0.471 278 P HA -0.082 nan 4.420 nan 0.000 0.264 278 P C -0.232 177.284 177.300 0.361 0.000 1.183 278 P CA 0.055 63.502 63.100 0.578 0.000 0.763 278 P CB 0.515 32.351 31.700 0.226 0.000 0.807 279 D N 4.066 124.656 120.400 0.318 0.000 2.498 279 D HA 0.016 4.660 4.640 0.007 0.000 0.229 279 D C 1.057 177.432 176.300 0.124 0.000 1.188 279 D CA 0.073 54.254 54.000 0.302 0.000 1.028 279 D CB 0.075 41.041 40.800 0.277 0.000 1.087 279 D HN 0.120 nan 8.370 nan 0.000 0.510 280 M N 2.247 121.803 119.600 -0.073 0.000 2.358 280 M HA -0.121 4.364 4.480 0.007 0.000 0.264 280 M C 1.581 177.722 176.300 -0.266 0.000 1.064 280 M CA 0.834 55.936 55.300 -0.330 0.000 1.093 280 M CB -0.347 31.783 32.600 -0.782 0.000 1.401 280 M HN 0.431 nan 8.290 nan 0.000 0.440 281 L N -0.398 120.704 121.223 -0.200 0.000 2.591 281 L HA 0.066 4.411 4.340 0.007 0.000 0.228 281 L C 0.994 177.842 176.870 -0.036 0.000 1.133 281 L CA -0.113 54.620 54.840 -0.178 0.000 0.880 281 L CB -0.414 41.480 42.059 -0.275 0.000 1.033 281 L HN 0.292 nan 8.230 nan 0.000 0.450 282 N N 0.859 119.562 118.700 0.005 0.000 2.422 282 N HA 0.145 4.889 4.740 0.007 0.000 0.266 282 N C -2.023 173.465 175.510 -0.038 0.000 1.007 282 N CA -1.535 51.526 53.050 0.018 0.000 0.941 282 N CB 2.194 40.722 38.487 0.068 0.000 1.115 282 N HN -0.201 nan 8.380 nan 0.000 0.492 283 P HA -0.095 nan 4.420 nan 0.000 0.215 283 P C 0.581 177.838 177.300 -0.072 0.000 1.157 283 P CA 1.357 64.421 63.100 -0.060 0.000 0.868 283 P CB 0.470 32.146 31.700 -0.041 0.000 0.788 284 E N -0.354 119.809 120.200 -0.062 0.000 2.077 284 E HA -0.144 4.210 4.350 0.007 0.000 0.193 284 E C 2.148 178.555 176.600 -0.321 0.000 0.989 284 E CA 1.598 57.934 56.400 -0.107 0.000 0.800 284 E CB -1.254 28.448 29.700 0.005 0.000 0.746 284 E HN 0.134 nan 8.360 nan 0.000 0.452 285 A N 0.977 123.608 122.820 -0.316 0.000 1.858 285 A HA -0.217 4.107 4.320 0.007 0.000 0.216 285 A C 2.098 179.627 177.584 -0.092 0.000 1.190 285 A CA 1.657 53.459 52.037 -0.392 0.000 0.617 285 A CB -0.443 18.498 19.000 -0.097 0.000 0.827 285 A HN 0.076 nan 8.150 nan 0.000 0.443 286 R N -0.457 119.999 120.500 -0.074 0.000 2.096 286 R HA -0.208 4.136 4.340 0.007 0.000 0.240 286 R C 2.437 178.722 176.300 -0.025 0.000 1.139 286 R CA 1.959 58.030 56.100 -0.048 0.000 0.952 286 R CB -0.362 29.867 30.300 -0.118 0.000 0.854 286 R HN 0.683 nan 8.270 nan 0.000 0.436 287 K N -0.040 120.323 120.400 -0.062 0.000 2.057 287 K HA -0.224 4.100 4.320 0.007 0.000 0.207 287 K C 1.971 178.551 176.600 -0.033 0.000 1.049 287 K CA 1.731 57.984 56.287 -0.056 0.000 0.931 287 K CB -0.348 32.122 32.500 -0.049 0.000 0.714 287 K HN 0.226 nan 8.250 nan 0.000 0.440 288 W N 0.755 121.897 121.300 -0.264 0.000 2.333 288 W HA -0.247 4.419 4.660 0.011 0.000 0.316 288 W C 1.758 178.173 176.519 -0.174 0.000 1.215 288 W CA 1.829 59.014 57.345 -0.267 0.000 1.278 288 W CB -0.705 28.428 29.460 -0.545 0.000 1.154 288 W HN 0.136 nan 8.180 nan 0.000 0.486 289 F N 1.322 121.083 119.950 -0.315 0.000 2.102 289 F HA -0.015 4.517 4.527 0.008 0.000 0.298 289 F C 2.398 177.978 175.800 -0.366 0.000 1.105 289 F CA 2.765 60.460 58.000 -0.508 0.000 1.239 289 F CB -1.001 37.943 39.000 -0.093 0.000 0.991 289 F HN -0.052 nan 8.300 nan 0.000 0.474 290 G N -0.311 108.464 108.800 -0.042 0.000 2.446 290 G HA2 -0.308 3.656 3.960 0.007 0.000 0.217 290 G HA3 -0.308 3.656 3.960 0.007 0.000 0.217 290 G C 1.276 176.052 174.900 -0.206 0.000 1.168 290 G CA 1.130 46.182 45.100 -0.081 0.000 0.771 290 G HN 0.326 nan 8.290 nan 0.000 0.551 291 D N 0.460 120.698 120.400 -0.270 0.000 2.271 291 D HA -0.060 4.584 4.640 0.007 0.000 0.207 291 D C 2.371 178.428 176.300 -0.407 0.000 0.983 291 D CA 0.606 54.446 54.000 -0.266 0.000 0.878 291 D CB 0.044 40.724 40.800 -0.201 0.000 0.920 291 D HN 0.171 nan 8.370 nan 0.000 0.479 292 K N -0.208 119.722 120.400 -0.783 0.000 2.362 292 K HA -0.103 4.222 4.320 0.007 0.000 0.200 292 K C 1.629 177.667 176.600 -0.937 0.000 1.046 292 K CA 0.352 55.915 56.287 -1.208 0.000 0.952 292 K CB -0.370 30.672 32.500 -2.430 0.000 0.753 292 K HN 0.394 nan 8.250 nan 0.000 0.466 293 Y N 1.309 121.250 120.300 -0.598 0.000 2.403 293 Y HA -0.103 4.451 4.550 0.006 0.000 0.291 293 Y C 2.238 178.110 175.900 -0.045 0.000 1.143 293 Y CA 0.881 58.827 58.100 -0.256 0.000 1.257 293 Y CB -0.155 38.047 38.460 -0.430 0.000 0.984 293 Y HN 0.045 nan 8.280 nan 0.000 0.550 294 R N -0.815 119.711 120.500 0.043 0.000 2.117 294 R HA -0.245 4.100 4.340 0.007 0.000 0.243 294 R C 2.080 178.467 176.300 0.144 0.000 1.143 294 R CA 1.862 58.016 56.100 0.090 0.000 0.968 294 R CB -0.910 29.407 30.300 0.027 0.000 0.863 294 R HN 0.395 nan 8.270 nan 0.000 0.444 295 F N 1.535 121.476 119.950 -0.014 0.000 2.091 295 F HA -0.224 4.307 4.527 0.007 0.000 0.299 295 F C 1.802 177.696 175.800 0.157 0.000 1.103 295 F CA 1.617 59.644 58.000 0.045 0.000 1.228 295 F CB -0.214 38.789 39.000 0.004 0.000 0.984 295 F HN -0.096 nan 8.300 nan 0.000 0.477 296 L N -0.459 120.837 121.223 0.122 0.000 2.209 296 L HA -0.072 4.273 4.340 0.007 0.000 0.207 296 L C 2.416 179.407 176.870 0.202 0.000 1.094 296 L CA 0.648 55.567 54.840 0.130 0.000 0.790 296 L CB -0.457 41.913 42.059 0.518 0.000 0.932 296 L HN 0.149 nan 8.230 nan 0.000 0.447 297 I N -0.030 120.724 120.570 0.307 0.000 2.226 297 I HA -0.274 3.900 4.170 0.007 0.000 0.245 297 I C 1.881 178.081 176.117 0.138 0.000 1.100 297 I CA 1.108 62.576 61.300 0.280 0.000 1.374 297 I CB -0.421 37.776 38.000 0.329 0.000 1.057 297 I HN 0.227 nan 8.210 nan 0.000 0.413 298 D N 0.754 121.208 120.400 0.090 0.000 2.271 298 D HA -0.201 4.444 4.640 0.007 0.000 0.207 298 D C 1.853 178.149 176.300 -0.007 0.000 0.983 298 D CA 1.172 55.196 54.000 0.041 0.000 0.878 298 D CB -0.194 40.625 40.800 0.032 0.000 0.920 298 D HN 0.517 nan 8.370 nan 0.000 0.479 299 Q N -1.092 118.686 119.800 -0.037 0.000 2.280 299 Q HA 0.313 4.657 4.340 0.007 0.000 0.201 299 Q C 0.912 176.839 176.000 -0.121 0.000 0.890 299 Q CA 0.348 56.107 55.803 -0.073 0.000 0.947 299 Q CB 1.064 29.773 28.738 -0.049 0.000 1.081 299 Q HN 0.249 nan 8.270 nan 0.000 0.502 300 G N 0.891 109.645 108.800 -0.076 0.000 2.148 300 G HA2 -0.169 3.795 3.960 0.007 0.000 0.203 300 G HA3 -0.169 3.795 3.960 0.007 0.000 0.203 300 G C -0.029 174.782 174.900 -0.147 0.000 0.993 300 G CA -0.622 44.406 45.100 -0.120 0.000 0.661 300 G HN 0.208 nan 8.290 nan 0.000 0.518 301 I N 1.273 121.793 120.570 -0.083 0.000 2.441 301 I HA 0.268 4.443 4.170 0.007 0.000 0.287 301 I C 0.988 177.040 176.117 -0.107 0.000 1.049 301 I CA 0.116 61.324 61.300 -0.154 0.000 1.381 301 I CB 0.989 38.916 38.000 -0.122 0.000 1.409 301 I HN 0.263 nan 8.210 nan 0.000 0.523 302 E N 4.034 124.113 120.200 -0.202 0.000 2.624 302 E HA 0.381 4.735 4.350 0.007 0.000 0.210 302 E C 0.508 177.128 176.600 0.034 0.000 0.997 302 E CA -0.256 56.122 56.400 -0.036 0.000 0.999 302 E CB 1.173 30.785 29.700 -0.148 0.000 1.040 302 E HN 0.824 nan 8.360 nan 0.000 0.469 303 G N 0.661 109.254 108.800 -0.345 0.000 2.667 303 G HA2 0.523 4.488 3.960 0.007 0.000 0.294 303 G HA3 0.523 4.488 3.960 0.007 0.000 0.294 303 G C -1.539 172.960 174.900 -0.667 0.000 1.467 303 G CA -0.715 44.231 45.100 -0.255 0.000 0.852 303 G HN 0.007 nan 8.290 nan 0.000 0.521 304 F N 0.101 120.188 119.950 0.229 0.000 2.626 304 F HA 0.822 5.354 4.527 0.009 0.000 0.311 304 F C -0.588 175.327 175.800 0.193 0.000 1.088 304 F CA -1.026 57.139 58.000 0.275 0.000 0.949 304 F CB 2.143 41.376 39.000 0.387 0.000 1.322 304 F HN 0.689 nan 8.300 nan 0.000 0.461 305 W N 0.447 121.743 121.300 -0.008 0.000 2.950 305 W HA 0.619 5.284 4.660 0.008 0.000 0.340 305 W C -2.021 174.483 176.519 -0.025 0.000 1.139 305 W CA -1.518 55.607 57.345 -0.367 0.000 1.188 305 W CB 0.827 29.684 29.460 -1.005 0.000 1.426 305 W HN 0.507 nan 8.180 nan 0.000 0.531 306 N N 0.562 119.335 118.700 0.122 0.000 2.314 306 N HA 0.726 5.471 4.740 0.007 0.000 0.304 306 N C -1.031 174.619 175.510 0.234 0.000 1.073 306 N CA -0.446 52.679 53.050 0.124 0.000 0.822 306 N CB 2.321 40.945 38.487 0.229 0.000 1.280 306 N HN 0.625 nan 8.380 nan 0.000 0.489 307 A N 1.360 124.253 122.820 0.122 0.000 2.530 307 A HA 0.615 4.939 4.320 0.007 0.000 0.288 307 A C -0.070 177.595 177.584 0.135 0.000 1.172 307 A CA -0.427 51.746 52.037 0.227 0.000 0.733 307 A CB 0.975 20.097 19.000 0.204 0.000 1.320 307 A HN 0.706 nan 8.150 nan 0.000 0.419 308 M N 0.069 119.740 119.600 0.117 0.000 2.818 308 M HA -0.151 4.333 4.480 0.007 0.000 0.194 308 M C 0.323 176.634 176.300 0.018 0.000 0.586 308 M CA 1.259 56.593 55.300 0.057 0.000 0.664 308 M CB -2.802 29.810 32.600 0.020 0.000 2.418 308 M HN 1.017 nan 8.290 nan 0.000 0.517 309 N N -0.013 118.725 118.700 0.062 0.000 2.327 309 N HA 0.183 4.927 4.740 0.007 0.000 0.231 309 N C 0.766 176.300 175.510 0.040 0.000 1.130 309 N CA 0.169 53.281 53.050 0.103 0.000 0.845 309 N CB 0.163 38.777 38.487 0.211 0.000 1.073 309 N HN 0.303 nan 8.380 nan 0.000 0.496 310 E N 0.863 121.024 120.200 -0.065 0.000 2.110 310 E HA 0.035 4.389 4.350 0.007 0.000 0.193 310 E C -1.672 174.694 176.600 -0.390 0.000 0.988 310 E CA 0.747 57.079 56.400 -0.114 0.000 0.804 310 E CB -1.124 28.600 29.700 0.040 0.000 0.745 310 E HN 0.574 nan 8.360 nan 0.000 0.458 311 P HA 0.187 nan 4.420 nan 0.000 0.282 311 P C -0.946 176.242 177.300 -0.187 0.000 1.249 311 P CA -0.172 62.519 63.100 -0.681 0.000 0.806 311 P CB 1.516 32.173 31.700 -1.738 0.000 0.984 312 A N 3.898 126.671 122.820 -0.078 0.000 2.425 312 A HA 0.490 4.814 4.320 0.007 0.000 0.249 312 A C 0.166 177.760 177.584 0.016 0.000 1.084 312 A CA -0.315 51.752 52.037 0.049 0.000 0.781 312 A CB -0.434 18.587 19.000 0.034 0.000 1.019 312 A HN 0.512 nan 8.150 nan 0.000 0.490 313 I N 2.690 123.302 120.570 0.071 0.000 2.468 313 I HA 0.220 4.394 4.170 0.007 0.000 0.285 313 I C -0.195 175.970 176.117 0.080 0.000 1.039 313 I CA -0.434 60.856 61.300 -0.016 0.000 1.074 313 I CB 1.554 39.560 38.000 0.010 0.000 1.228 313 I HN 0.652 nan 8.210 nan 0.000 0.436 314 F N 5.426 125.246 119.950 -0.217 0.000 2.234 314 F HA -0.035 4.497 4.527 0.008 0.000 0.299 314 F C 0.571 176.387 175.800 0.027 0.000 1.087 314 F CA 0.235 58.145 58.000 -0.149 0.000 1.340 314 F CB -0.647 38.204 39.000 -0.248 0.000 1.031 314 F HN 0.508 nan 8.300 nan 0.000 0.500 315 Y N -3.995 116.347 120.300 0.069 0.000 2.721 315 Y HA 0.416 4.971 4.550 0.007 0.000 0.357 315 Y C -0.641 175.214 175.900 -0.076 0.000 1.183 315 Y CA -2.082 56.018 58.100 -0.001 0.000 1.231 315 Y CB -0.062 38.401 38.460 0.005 0.000 1.390 315 Y HN -0.148 nan 8.280 nan 0.000 0.488 316 S N 0.124 115.887 115.700 0.106 0.000 2.730 316 S HA 0.510 4.985 4.470 0.007 0.000 0.284 316 S C 0.460 175.114 174.600 0.091 0.000 1.153 316 S CA -0.102 58.071 58.200 -0.046 0.000 0.995 316 S CB 1.574 64.810 63.200 0.059 0.000 1.058 316 S HN 0.781 nan 8.310 nan 0.000 0.552 317 S N 0.837 116.515 115.700 -0.038 0.000 2.383 317 S HA -0.123 4.352 4.470 0.007 0.000 0.229 317 S C 1.678 176.309 174.600 0.052 0.000 1.030 317 S CA 1.764 59.979 58.200 0.024 0.000 1.002 317 S CB -0.619 62.559 63.200 -0.038 0.000 0.829 317 S HN 0.809 nan 8.310 nan 0.000 0.467 318 E N 0.891 121.131 120.200 0.065 0.000 2.077 318 E HA -0.032 4.323 4.350 0.007 0.000 0.193 318 E C 2.302 178.942 176.600 0.066 0.000 0.989 318 E CA 1.116 57.563 56.400 0.078 0.000 0.800 318 E CB -0.641 29.129 29.700 0.116 0.000 0.746 318 E HN 0.516 nan 8.360 nan 0.000 0.452 319 G N 0.489 109.338 108.800 0.082 0.000 2.421 319 G HA2 -0.191 3.774 3.960 0.007 0.000 0.217 319 G HA3 -0.191 3.774 3.960 0.007 0.000 0.217 319 G C 1.499 176.414 174.900 0.025 0.000 1.143 319 G CA 0.415 45.551 45.100 0.060 0.000 0.784 319 G HN 0.158 nan 8.290 nan 0.000 0.541 320 L N 1.362 122.601 121.223 0.027 0.000 2.056 320 L HA 0.185 4.530 4.340 0.007 0.000 0.207 320 L C 3.043 179.881 176.870 -0.054 0.000 1.078 320 L CA 2.091 56.873 54.840 -0.098 0.000 0.749 320 L CB -0.654 41.323 42.059 -0.138 0.000 0.901 320 L HN 0.212 nan 8.230 nan 0.000 0.433 321 A N -0.769 122.047 122.820 -0.007 0.000 1.902 321 A HA -0.239 4.086 4.320 0.007 0.000 0.217 321 A C 2.144 179.737 177.584 0.016 0.000 1.181 321 A CA 1.844 53.884 52.037 0.004 0.000 0.623 321 A CB -0.667 18.343 19.000 0.018 0.000 0.818 321 A HN 0.604 nan 8.150 nan 0.000 0.443 322 E N -0.304 119.907 120.200 0.020 0.000 2.058 322 E HA -0.162 4.193 4.350 0.007 0.000 0.194 322 E C 2.282 178.909 176.600 0.046 0.000 0.997 322 E CA 1.169 57.585 56.400 0.027 0.000 0.801 322 E CB -0.300 29.404 29.700 0.006 0.000 0.746 322 E HN 0.628 nan 8.360 nan 0.000 0.450 323 A N 1.264 124.096 122.820 0.020 0.000 1.968 323 A HA -0.162 4.163 4.320 0.007 0.000 0.217 323 A C 1.904 179.532 177.584 0.073 0.000 1.169 323 A CA 1.152 53.215 52.037 0.043 0.000 0.638 323 A CB -0.159 18.830 19.000 -0.018 0.000 0.812 323 A HN 0.030 nan 8.150 nan 0.000 0.446 324 K N -0.482 119.934 120.400 0.026 0.000 2.057 324 K HA -0.137 4.187 4.320 0.007 0.000 0.206 324 K C 2.080 178.711 176.600 0.052 0.000 1.050 324 K CA 1.299 57.600 56.287 0.023 0.000 0.935 324 K CB -0.120 32.375 32.500 -0.008 0.000 0.715 324 K HN 0.664 nan 8.250 nan 0.000 0.439 325 E N 0.339 120.580 120.200 0.068 0.000 2.077 325 E HA -0.210 4.144 4.350 0.007 0.000 0.193 325 E C 1.812 178.487 176.600 0.125 0.000 0.989 325 E CA 1.005 57.453 56.400 0.079 0.000 0.800 325 E CB -0.044 29.702 29.700 0.078 0.000 0.746 325 E HN 0.195 nan 8.360 nan 0.000 0.452 326 F N 0.951 120.900 119.950 -0.003 0.000 2.146 326 F HA -0.009 4.523 4.527 0.008 0.000 0.298 326 F C 2.122 177.942 175.800 0.033 0.000 1.096 326 F CA 1.340 59.341 58.000 0.003 0.000 1.275 326 F CB -0.448 38.539 39.000 -0.021 0.000 1.008 326 F HN 0.062 nan 8.300 nan 0.000 0.480 327 A N 0.008 122.876 122.820 0.079 0.000 1.972 327 A HA -0.038 4.287 4.320 0.007 0.000 0.219 327 A C 2.471 180.069 177.584 0.023 0.000 1.169 327 A CA 1.570 53.632 52.037 0.041 0.000 0.635 327 A CB -1.719 17.320 19.000 0.065 0.000 0.810 327 A HN 0.478 nan 8.150 nan 0.000 0.446 328 G N -0.461 108.338 108.800 -0.003 0.000 2.408 328 G HA2 -0.150 3.814 3.960 0.007 0.000 0.217 328 G HA3 -0.150 3.814 3.960 0.007 0.000 0.217 328 G C 1.418 176.279 174.900 -0.066 0.000 1.150 328 G CA 0.969 46.054 45.100 -0.025 0.000 0.776 328 G HN 0.644 nan 8.290 nan 0.000 0.542 329 E N -0.363 119.778 120.200 -0.099 0.000 2.046 329 E HA -0.036 4.318 4.350 0.007 0.000 0.190 329 E C 2.026 178.518 176.600 -0.180 0.000 0.982 329 E CA 0.600 56.915 56.400 -0.141 0.000 0.800 329 E CB -0.273 29.332 29.700 -0.159 0.000 0.756 329 E HN 0.360 nan 8.360 nan 0.000 0.449 330 F N 1.884 121.577 119.950 -0.427 0.000 2.120 330 F HA -0.283 4.249 4.527 0.007 0.000 0.300 330 F C 2.138 177.799 175.800 -0.230 0.000 1.095 330 F CA 1.596 59.366 58.000 -0.383 0.000 1.249 330 F CB -0.493 38.251 39.000 -0.427 0.000 0.995 330 F HN -0.023 nan 8.300 nan 0.000 0.480 331 A N 0.647 123.325 122.820 -0.237 0.000 1.902 331 A HA -0.226 4.098 4.320 0.007 0.000 0.217 331 A C 2.102 179.523 177.584 -0.272 0.000 1.181 331 A CA 1.991 53.859 52.037 -0.281 0.000 0.623 331 A CB -0.805 18.127 19.000 -0.114 0.000 0.818 331 A HN 0.616 nan 8.150 nan 0.000 0.443 332 K N -0.126 120.153 120.400 -0.202 0.000 2.374 332 K HA 0.101 4.426 4.320 0.007 0.000 0.196 332 K C -0.338 176.157 176.600 -0.174 0.000 1.023 332 K CA 0.268 56.459 56.287 -0.161 0.000 1.103 332 K CB -0.153 32.282 32.500 -0.108 0.000 0.848 332 K HN 0.240 nan 8.250 nan 0.000 0.528 333 D N 2.082 122.342 120.400 -0.233 0.000 2.371 333 D HA -0.023 4.621 4.640 0.007 0.000 0.256 333 D C 0.729 176.903 176.300 -0.210 0.000 1.193 333 D CA 0.244 54.115 54.000 -0.214 0.000 0.881 333 D CB 1.456 42.109 40.800 -0.245 0.000 1.143 333 D HN 0.294 nan 8.370 nan 0.000 0.473 334 T N 0.116 114.580 114.554 -0.149 0.000 2.969 334 T HA 0.101 4.456 4.350 0.007 0.000 0.250 334 T C 0.884 175.522 174.700 -0.103 0.000 1.021 334 T CA -0.167 61.859 62.100 -0.124 0.000 1.003 334 T CB -0.022 68.790 68.868 -0.094 0.000 1.040 334 T HN 0.422 nan 8.240 nan 0.000 0.492 335 E N 1.567 121.707 120.200 -0.100 0.000 2.394 335 E HA 0.379 4.734 4.350 0.007 0.000 0.191 335 E C 1.033 177.573 176.600 -0.099 0.000 1.044 335 E CA -0.295 56.058 56.400 -0.078 0.000 0.939 335 E CB -0.168 29.496 29.700 -0.060 0.000 1.089 335 E HN 0.603 nan 8.360 nan 0.000 0.456 336 G N 2.495 111.211 108.800 -0.141 0.000 2.416 336 G HA2 -0.366 3.599 3.960 0.007 0.000 0.301 336 G HA3 -0.366 3.599 3.960 0.007 0.000 0.301 336 G C 0.763 175.461 174.900 -0.337 0.000 0.985 336 G CA 0.848 45.825 45.100 -0.203 0.000 0.934 336 G HN 0.320 nan 8.290 nan 0.000 0.513 337 K N -0.952 119.288 120.400 -0.267 0.000 2.365 337 K HA 0.220 4.545 4.320 0.007 0.000 0.197 337 K C 1.031 177.434 176.600 -0.328 0.000 1.042 337 K CA 0.530 56.669 56.287 -0.246 0.000 0.987 337 K CB 0.473 32.904 32.500 -0.114 0.000 0.779 337 K HN 0.533 nan 8.250 nan 0.000 0.484 338 I N 2.649 123.016 120.570 -0.339 0.000 2.371 338 I HA 0.138 4.312 4.170 0.007 0.000 0.282 338 I C -0.167 175.764 176.117 -0.310 0.000 1.031 338 I CA -0.705 60.444 61.300 -0.252 0.000 1.180 338 I CB 0.661 38.575 38.000 -0.145 0.000 1.336 338 I HN 0.071 nan 8.210 nan 0.000 0.467 339 H N 6.314 125.161 119.070 -0.371 0.000 2.615 339 H HA 0.141 4.701 4.556 0.007 0.000 0.363 339 H C -1.586 173.296 175.328 -0.743 0.000 1.148 339 H CA -1.649 53.918 56.048 -0.801 0.000 1.401 339 H CB 0.878 29.470 29.762 -1.950 0.000 1.461 339 H HN 0.298 nan 8.280 nan 0.000 0.588 340 P HA -0.188 nan 4.420 nan 0.000 0.216 340 P C 1.318 178.494 177.300 -0.205 0.000 1.153 340 P CA 1.771 64.709 63.100 -0.269 0.000 0.858 340 P CB -0.161 31.584 31.700 0.075 0.000 0.789 341 W N -0.470 120.860 121.300 0.048 0.000 2.465 341 W HA 0.160 4.824 4.660 0.007 0.000 0.268 341 W C 1.992 178.535 176.519 0.041 0.000 1.242 341 W CA 0.794 58.158 57.345 0.030 0.000 1.248 341 W CB -1.729 27.752 29.460 0.034 0.000 1.118 341 W HN -0.144 nan 8.180 nan 0.000 0.587 342 A N 1.153 123.878 122.820 -0.159 0.000 1.897 342 A HA -0.102 4.222 4.320 0.007 0.000 0.215 342 A C 2.088 179.751 177.584 0.131 0.000 1.181 342 A CA 1.953 54.011 52.037 0.034 0.000 0.620 342 A CB -0.816 18.228 19.000 0.074 0.000 0.821 342 A HN 0.326 nan 8.150 nan 0.000 0.443 343 M N -0.100 119.508 119.600 0.014 0.000 2.080 343 M HA -0.215 4.269 4.480 0.007 0.000 0.260 343 M C 2.144 178.417 176.300 -0.046 0.000 1.068 343 M CA 2.372 57.646 55.300 -0.043 0.000 1.109 343 M CB -0.703 31.403 32.600 -0.823 0.000 1.342 343 M HN 0.548 nan 8.290 nan 0.000 0.405 344 Q N -0.874 118.890 119.800 -0.060 0.000 2.124 344 Q HA -0.148 4.197 4.340 0.007 0.000 0.202 344 Q C 1.881 177.897 176.000 0.027 0.000 0.977 344 Q CA 1.792 57.599 55.803 0.006 0.000 0.850 344 Q CB -0.203 28.575 28.738 0.066 0.000 0.901 344 Q HN 0.692 nan 8.270 nan 0.000 0.429 345 A N 0.591 123.434 122.820 0.039 0.000 1.897 345 A HA -0.172 4.152 4.320 0.007 0.000 0.215 345 A C 1.974 179.532 177.584 -0.042 0.000 1.181 345 A CA 1.614 53.662 52.037 0.018 0.000 0.620 345 A CB -0.414 18.608 19.000 0.035 0.000 0.821 345 A HN 0.212 nan 8.150 nan 0.000 0.443 346 K N -0.518 119.819 120.400 -0.106 0.000 2.063 346 K HA -0.120 4.204 4.320 0.007 0.000 0.208 346 K C 1.892 178.447 176.600 -0.074 0.000 1.048 346 K CA 1.846 58.029 56.287 -0.175 0.000 0.928 346 K CB -0.404 31.884 32.500 -0.353 0.000 0.713 346 K HN 0.306 nan 8.250 nan 0.000 0.442 347 M N 0.940 120.521 119.600 -0.031 0.000 2.108 347 M HA -0.142 4.342 4.480 0.007 0.000 0.261 347 M C 1.919 178.215 176.300 -0.006 0.000 1.066 347 M CA 1.648 56.938 55.300 -0.017 0.000 1.107 347 M CB -0.837 31.756 32.600 -0.012 0.000 1.356 347 M HN 0.114 nan 8.290 nan 0.000 0.406 348 K N -0.135 120.265 120.400 -0.000 0.000 2.155 348 K HA -0.149 4.176 4.320 0.007 0.000 0.203 348 K C 1.372 177.979 176.600 0.012 0.000 1.052 348 K CA 1.167 57.462 56.287 0.014 0.000 0.948 348 K CB -0.285 32.229 32.500 0.024 0.000 0.728 348 K HN 0.261 nan 8.250 nan 0.000 0.448 349 D N 1.069 121.464 120.400 -0.009 0.000 2.348 349 D HA -0.088 4.557 4.640 0.007 0.000 0.216 349 D C 1.637 177.934 176.300 -0.005 0.000 0.970 349 D CA 0.423 54.414 54.000 -0.014 0.000 0.889 349 D CB 0.031 40.803 40.800 -0.046 0.000 0.912 349 D HN 0.381 nan 8.370 nan 0.000 0.524 350 I N -2.589 117.987 120.570 0.010 0.000 3.728 350 I HA 0.148 4.322 4.170 0.007 0.000 0.307 350 I C -0.142 176.021 176.117 0.076 0.000 1.276 350 I CA -0.178 61.145 61.300 0.039 0.000 1.285 350 I CB 0.205 38.234 38.000 0.049 0.000 1.038 350 I HN -0.295 nan 8.210 nan 0.000 0.445 351 V N 3.984 123.939 119.914 0.069 0.000 2.406 351 V HA 0.245 4.369 4.120 0.007 0.000 0.272 351 V C 0.170 176.306 176.094 0.069 0.000 1.043 351 V CA -0.484 61.872 62.300 0.092 0.000 0.915 351 V CB 0.344 32.217 31.823 0.083 0.000 0.988 351 V HN 0.556 nan 8.190 nan 0.000 0.466 352 N N 2.044 120.782 118.700 0.063 0.000 2.727 352 N HA -0.177 4.568 4.740 0.007 0.000 0.249 352 N C 0.385 175.880 175.510 -0.025 0.000 1.048 352 N CA 1.198 54.287 53.050 0.066 0.000 0.714 352 N CB -0.811 37.794 38.487 0.196 0.000 0.959 352 N HN 0.832 nan 8.380 nan 0.000 0.544 353 S N 0.350 115.962 115.700 -0.148 0.000 2.498 353 S HA 0.242 4.717 4.470 0.007 0.000 0.281 353 S C -0.926 173.572 174.600 -0.171 0.000 1.265 353 S CA -1.156 56.975 58.200 -0.114 0.000 1.071 353 S CB 1.016 64.168 63.200 -0.080 0.000 0.894 353 S HN 0.023 nan 8.310 nan 0.000 0.491 354 P HA -0.107 nan 4.420 nan 0.000 0.218 354 P C 0.782 178.079 177.300 -0.006 0.000 1.146 354 P CA 1.138 64.272 63.100 0.056 0.000 0.813 354 P CB 0.137 31.855 31.700 0.030 0.000 0.778 355 E N -0.884 119.292 120.200 -0.040 0.000 2.107 355 E HA -0.143 4.211 4.350 0.007 0.000 0.191 355 E C 1.692 178.263 176.600 -0.048 0.000 0.982 355 E CA 1.003 57.384 56.400 -0.032 0.000 0.809 355 E CB -0.806 28.886 29.700 -0.014 0.000 0.756 355 E HN 0.249 nan 8.360 nan 0.000 0.459 356 D N -0.420 119.919 120.400 -0.101 0.000 2.144 356 D HA -0.134 4.511 4.640 0.007 0.000 0.200 356 D C 1.230 177.455 176.300 -0.126 0.000 0.978 356 D CA 0.901 54.856 54.000 -0.075 0.000 0.833 356 D CB -0.173 40.574 40.800 -0.088 0.000 0.961 356 D HN 0.264 nan 8.370 nan 0.000 0.470 357 Y N 0.864 121.160 120.300 -0.007 0.000 2.639 357 Y HA 0.022 4.576 4.550 0.006 0.000 0.297 357 Y C 1.815 177.504 175.900 -0.351 0.000 1.151 357 Y CA 0.510 58.517 58.100 -0.154 0.000 1.335 357 Y CB -0.155 38.275 38.460 -0.050 0.000 0.994 357 Y HN -0.051 nan 8.280 nan 0.000 0.548 358 K N -0.395 119.916 120.400 -0.148 0.000 2.374 358 K HA 0.139 4.463 4.320 0.007 0.000 0.196 358 K C 1.463 177.910 176.600 -0.254 0.000 1.023 358 K CA 0.040 56.195 56.287 -0.221 0.000 1.103 358 K CB 0.291 32.723 32.500 -0.113 0.000 0.848 358 K HN 0.252 nan 8.250 nan 0.000 0.528 359 R N 0.343 120.699 120.500 -0.240 0.000 2.280 359 R HA 0.102 4.447 4.340 0.007 0.000 0.195 359 R C 0.120 176.342 176.300 -0.129 0.000 0.935 359 R CA 0.264 56.291 56.100 -0.121 0.000 1.033 359 R CB 0.271 30.565 30.300 -0.010 0.000 0.964 359 R HN 0.068 nan 8.270 nan 0.000 0.489 360 F N -2.625 117.019 119.950 -0.510 0.000 2.603 360 F HA 0.578 5.108 4.527 0.006 0.000 0.317 360 F C -0.928 174.685 175.800 -0.311 0.000 1.066 360 F CA -1.729 56.073 58.000 -0.331 0.000 0.941 360 F CB 0.915 39.580 39.000 -0.559 0.000 1.291 360 F HN -0.309 nan 8.300 nan 0.000 0.472 361 Y N 0.038 120.332 120.300 -0.011 0.000 2.562 361 Y HA 0.493 5.048 4.550 0.007 0.000 0.343 361 Y C -0.244 175.601 175.900 -0.093 0.000 1.025 361 Y CA -0.994 57.069 58.100 -0.061 0.000 1.082 361 Y CB 1.675 40.139 38.460 0.007 0.000 1.264 361 Y HN 0.521 nan 8.280 nan 0.000 0.478 362 H N 1.277 120.499 119.070 0.252 0.000 2.457 362 H HA 0.177 4.735 4.556 0.003 0.000 0.335 362 H C -1.033 174.402 175.328 0.178 0.000 1.115 362 H CA -0.755 55.417 56.048 0.208 0.000 1.219 362 H CB 1.926 31.764 29.762 0.126 0.000 1.471 362 H HN 0.499 nan 8.280 nan 0.000 0.491 363 N N 3.010 121.868 118.700 0.264 0.000 2.500 363 N HA 0.100 4.844 4.740 0.007 0.000 0.236 363 N C -1.356 174.248 175.510 0.155 0.000 1.022 363 N CA -0.353 52.802 53.050 0.175 0.000 0.935 363 N CB 0.321 38.882 38.487 0.123 0.000 1.147 363 N HN 0.207 nan 8.380 nan 0.000 0.512 364 V N 4.363 124.370 119.914 0.155 0.000 2.294 364 V HA 0.285 4.409 4.120 0.007 0.000 0.272 364 V C 0.029 176.168 176.094 0.075 0.000 1.027 364 V CA -0.941 61.437 62.300 0.129 0.000 0.823 364 V CB 0.162 32.108 31.823 0.205 0.000 1.030 364 V HN 0.769 nan 8.190 nan 0.000 0.457 365 N N 4.295 123.023 118.700 0.046 0.000 2.727 365 N HA -0.238 4.506 4.740 0.007 0.000 0.249 365 N C 1.214 176.741 175.510 0.029 0.000 1.048 365 N CA 1.331 54.395 53.050 0.024 0.000 0.714 365 N CB -1.163 37.327 38.487 0.003 0.000 0.959 365 N HN 1.394 nan 8.380 nan 0.000 0.544 366 G N -0.972 107.852 108.800 0.040 0.000 2.241 366 G HA2 -0.361 3.603 3.960 0.007 0.000 0.244 366 G HA3 -0.361 3.603 3.960 0.007 0.000 0.244 366 G C -0.027 174.900 174.900 0.044 0.000 0.998 366 G CA 0.689 45.809 45.100 0.033 0.000 0.621 366 G HN 0.657 nan 8.290 nan 0.000 0.519 367 K N 1.239 121.677 120.400 0.063 0.000 2.211 367 K HA 0.545 4.870 4.320 0.007 0.000 0.275 367 K C 0.025 176.695 176.600 0.117 0.000 1.024 367 K CA -0.654 55.680 56.287 0.079 0.000 0.887 367 K CB 0.439 32.988 32.500 0.082 0.000 1.084 367 K HN 0.164 nan 8.250 nan 0.000 0.463 368 K N 4.372 124.840 120.400 0.112 0.000 2.234 368 K HA 0.305 4.629 4.320 0.007 0.000 0.282 368 K C -0.458 176.282 176.600 0.235 0.000 1.039 368 K CA -0.506 55.881 56.287 0.167 0.000 0.928 368 K CB 0.802 33.350 32.500 0.082 0.000 1.039 368 K HN 0.402 nan 8.250 nan 0.000 0.470 369 I N 2.740 123.476 120.570 0.276 0.000 2.466 369 I HA 0.291 4.465 4.170 0.007 0.000 0.289 369 I C 0.175 176.334 176.117 0.071 0.000 1.026 369 I CA -0.778 60.628 61.300 0.176 0.000 1.078 369 I CB 1.507 39.556 38.000 0.083 0.000 1.249 369 I HN 0.592 nan 8.210 nan 0.000 0.429 370 R N 3.853 124.260 120.500 -0.155 0.000 2.570 370 R HA -0.012 4.333 4.340 0.007 0.000 0.277 370 R C 1.631 177.680 176.300 -0.420 0.000 1.039 370 R CA 0.077 55.772 56.100 -0.676 0.000 1.065 370 R CB 0.431 30.352 30.300 -0.631 0.000 0.964 370 R HN 0.619 nan 8.270 nan 0.000 0.428 371 H N 3.846 122.530 119.070 -0.643 0.000 2.387 371 H HA -0.186 4.373 4.556 0.006 0.000 0.299 371 H C 0.999 176.133 175.328 -0.324 0.000 1.099 371 H CA 2.324 58.086 56.048 -0.477 0.000 1.315 371 H CB 0.299 29.387 29.762 -1.122 0.000 1.380 371 H HN 0.808 nan 8.280 nan 0.000 0.513 372 D N 0.975 121.168 120.400 -0.344 0.000 2.149 372 D HA -0.198 4.446 4.640 0.007 0.000 0.198 372 D C 1.797 177.910 176.300 -0.312 0.000 0.990 372 D CA 1.147 54.982 54.000 -0.274 0.000 0.839 372 D CB -0.548 40.149 40.800 -0.172 0.000 0.948 372 D HN 0.351 nan 8.370 nan 0.000 0.460 373 K N -0.126 120.088 120.400 -0.311 0.000 2.360 373 K HA -0.025 4.300 4.320 0.007 0.000 0.201 373 K C 1.333 177.660 176.600 -0.454 0.000 1.046 373 K CA 1.090 57.191 56.287 -0.311 0.000 0.945 373 K CB 0.261 32.621 32.500 -0.233 0.000 0.750 373 K HN 0.321 nan 8.250 nan 0.000 0.464 374 V N -3.010 116.584 119.914 -0.534 0.000 3.070 374 V HA 0.184 4.308 4.120 0.007 0.000 0.355 374 V C 1.081 176.809 176.094 -0.609 0.000 1.400 374 V CA -0.486 61.421 62.300 -0.655 0.000 1.170 374 V CB -0.085 31.226 31.823 -0.853 0.000 1.169 374 V HN 0.130 nan 8.190 nan 0.000 0.554 375 H N 2.465 121.124 119.070 -0.685 0.000 2.353 375 H HA -0.100 4.459 4.556 0.006 0.000 0.298 375 H C 1.801 176.920 175.328 -0.348 0.000 1.103 375 H CA 2.637 58.240 56.048 -0.742 0.000 1.293 375 H CB 0.139 29.564 29.762 -0.562 0.000 1.372 375 H HN 0.465 nan 8.280 nan 0.000 0.501 376 N N 0.240 118.745 118.700 -0.326 0.000 2.571 376 N HA -0.036 4.708 4.740 0.007 0.000 0.189 376 N C 1.034 176.454 175.510 -0.151 0.000 1.154 376 N CA 0.511 53.444 53.050 -0.195 0.000 0.907 376 N CB 0.160 38.673 38.487 0.044 0.000 0.977 376 N HN 0.487 nan 8.380 nan 0.000 0.449 377 L N -1.351 119.717 121.223 -0.257 0.000 2.585 377 L HA 0.161 4.505 4.340 0.007 0.000 0.226 377 L C 1.666 178.485 176.870 -0.085 0.000 1.113 377 L CA -0.085 54.656 54.840 -0.164 0.000 0.876 377 L CB -0.142 41.718 42.059 -0.332 0.000 1.072 377 L HN -0.009 nan 8.230 nan 0.000 0.468 378 F N 1.370 121.196 119.950 -0.207 0.000 2.084 378 F HA -0.100 4.431 4.527 0.006 0.000 0.296 378 F C 2.252 178.014 175.800 -0.063 0.000 1.111 378 F CA 1.801 59.727 58.000 -0.123 0.000 1.224 378 F CB -0.129 38.862 39.000 -0.015 0.000 0.991 378 F HN 0.007 nan 8.300 nan 0.000 0.471 379 G N -0.745 108.226 108.800 0.284 0.000 2.402 379 G HA2 -0.339 3.625 3.960 0.007 0.000 0.216 379 G HA3 -0.339 3.625 3.960 0.007 0.000 0.216 379 G C 1.543 176.576 174.900 0.222 0.000 1.162 379 G CA 0.859 46.106 45.100 0.246 0.000 0.777 379 G HN 0.487 nan 8.290 nan 0.000 0.539 380 Y N 2.424 122.793 120.300 0.116 0.000 2.040 380 Y HA -0.208 4.347 4.550 0.010 0.000 0.275 380 Y C 2.372 178.280 175.900 0.012 0.000 1.171 380 Y CA 1.961 60.153 58.100 0.153 0.000 1.123 380 Y CB -0.857 37.738 38.460 0.226 0.000 0.963 380 Y HN 0.201 nan 8.280 nan 0.000 0.493 381 N N 0.103 118.671 118.700 -0.220 0.000 2.396 381 N HA -0.153 4.591 4.740 0.007 0.000 0.180 381 N C 2.060 177.383 175.510 -0.312 0.000 1.028 381 N CA 1.127 53.915 53.050 -0.436 0.000 0.893 381 N CB -0.254 37.922 38.487 -0.517 0.000 0.967 381 N HN 0.527 nan 8.380 nan 0.000 0.440 382 M N 0.579 120.038 119.600 -0.235 0.000 2.156 382 M HA -0.093 4.391 4.480 0.007 0.000 0.264 382 M C 1.636 177.925 176.300 -0.018 0.000 1.067 382 M CA 1.279 56.483 55.300 -0.160 0.000 1.131 382 M CB -0.063 32.472 32.600 -0.109 0.000 1.368 382 M HN -0.093 nan 8.290 nan 0.000 0.416 383 T N 0.212 114.792 114.554 0.044 0.000 2.867 383 T HA -0.131 4.224 4.350 0.007 0.000 0.268 383 T C 1.747 176.411 174.700 -0.061 0.000 1.057 383 T CA 1.387 63.535 62.100 0.080 0.000 1.136 383 T CB -0.345 68.654 68.868 0.219 0.000 0.874 383 T HN 0.454 nan 8.240 nan 0.000 0.466 384 R N 1.002 121.369 120.500 -0.222 0.000 2.081 384 R HA -0.036 4.308 4.340 0.007 0.000 0.235 384 R C 2.591 178.608 176.300 -0.472 0.000 1.131 384 R CA 1.386 57.072 56.100 -0.690 0.000 0.960 384 R CB -0.431 29.393 30.300 -0.793 0.000 0.856 384 R HN 0.358 nan 8.270 nan 0.000 0.436 385 A N 0.690 123.334 122.820 -0.293 0.000 1.908 385 A HA -0.140 4.184 4.320 0.007 0.000 0.218 385 A C 2.331 179.731 177.584 -0.307 0.000 1.181 385 A CA 1.799 53.717 52.037 -0.199 0.000 0.627 385 A CB -0.742 18.250 19.000 -0.013 0.000 0.818 385 A HN 0.559 nan 8.150 nan 0.000 0.445 386 A N -0.592 121.974 122.820 -0.424 0.000 1.873 386 A HA 0.191 4.515 4.320 0.007 0.000 0.215 386 A C 2.451 179.277 177.584 -1.264 0.000 1.186 386 A CA 1.815 53.215 52.037 -1.062 0.000 0.616 386 A CB -1.434 16.910 19.000 -1.094 0.000 0.823 386 A HN 0.729 nan 8.150 nan 0.000 0.442 387 G N -0.412 108.096 108.800 -0.486 0.000 2.440 387 G HA2 -0.230 3.734 3.960 0.007 0.000 0.218 387 G HA3 -0.230 3.734 3.960 0.007 0.000 0.218 387 G C 1.436 176.341 174.900 0.008 0.000 1.154 387 G CA 1.060 46.170 45.100 0.017 0.000 0.767 387 G HN 0.651 nan 8.290 nan 0.000 0.552 388 E N 0.404 120.547 120.200 -0.096 0.000 2.150 388 E HA 0.046 4.400 4.350 0.007 0.000 0.193 388 E C 2.892 179.435 176.600 -0.095 0.000 0.985 388 E CA 0.579 56.959 56.400 -0.032 0.000 0.814 388 E CB -0.119 29.532 29.700 -0.082 0.000 0.752 388 E HN 0.419 nan 8.360 nan 0.000 0.466 389 A N 0.889 123.545 122.820 -0.273 0.000 1.930 389 A HA -0.153 4.171 4.320 0.007 0.000 0.217 389 A C 1.769 179.257 177.584 -0.159 0.000 1.175 389 A CA 0.982 52.859 52.037 -0.266 0.000 0.627 389 A CB -0.579 18.183 19.000 -0.397 0.000 0.815 389 A HN 0.129 nan 8.150 nan 0.000 0.443 390 F N 0.345 120.218 119.950 -0.129 0.000 2.095 390 F HA -0.131 4.402 4.527 0.009 0.000 0.298 390 F C 2.344 178.204 175.800 0.099 0.000 1.104 390 F CA 1.438 59.378 58.000 -0.100 0.000 1.232 390 F CB -1.152 37.821 39.000 -0.045 0.000 0.987 390 F HN 0.313 nan 8.300 nan 0.000 0.475 391 E N -0.313 120.059 120.200 0.286 0.000 2.110 391 E HA -0.184 4.170 4.350 0.007 0.000 0.193 391 E C 2.348 179.038 176.600 0.150 0.000 0.988 391 E CA 1.011 57.540 56.400 0.216 0.000 0.804 391 E CB -0.115 29.690 29.700 0.175 0.000 0.745 391 E HN 0.334 nan 8.360 nan 0.000 0.458 392 R N 0.206 120.767 120.500 0.102 0.000 2.066 392 R HA -0.074 4.271 4.340 0.007 0.000 0.232 392 R C 2.397 178.752 176.300 0.092 0.000 1.131 392 R CA 1.083 57.225 56.100 0.071 0.000 0.955 392 R CB -0.291 30.026 30.300 0.028 0.000 0.851 392 R HN 0.190 nan 8.270 nan 0.000 0.432 393 I N 0.159 120.799 120.570 0.116 0.000 2.076 393 I HA -0.212 3.962 4.170 0.007 0.000 0.237 393 I C 0.617 176.847 176.117 0.189 0.000 1.059 393 I CA 1.236 62.623 61.300 0.145 0.000 1.317 393 I CB -0.050 38.049 38.000 0.166 0.000 1.037 393 I HN 0.099 nan 8.210 nan 0.000 0.398 394 D N -0.279 120.282 120.400 0.269 0.000 2.323 394 D HA 0.163 4.808 4.640 0.007 0.000 0.242 394 D C -2.048 174.398 176.300 0.243 0.000 1.347 394 D CA -1.841 52.306 54.000 0.245 0.000 0.988 394 D CB 1.421 42.387 40.800 0.277 0.000 1.314 394 D HN -0.069 nan 8.370 nan 0.000 0.564 395 P HA 0.011 nan 4.420 nan 0.000 0.233 395 P C 0.395 177.758 177.300 0.106 0.000 1.167 395 P CA 0.514 63.699 63.100 0.142 0.000 0.770 395 P CB 0.662 32.419 31.700 0.096 0.000 0.837 396 E N -0.018 120.239 120.200 0.096 0.000 2.465 396 E HA 0.125 4.479 4.350 0.007 0.000 0.195 396 E C 0.412 177.088 176.600 0.126 0.000 1.028 396 E CA 0.058 56.499 56.400 0.070 0.000 0.899 396 E CB 0.513 30.228 29.700 0.025 0.000 1.032 396 E HN 0.342 nan 8.360 nan 0.000 0.468 397 K N 0.830 121.282 120.400 0.087 0.000 2.397 397 K HA 0.354 4.678 4.320 0.007 0.000 0.253 397 K C -0.590 175.910 176.600 -0.165 0.000 0.932 397 K CA -0.607 55.636 56.287 -0.074 0.000 0.795 397 K CB 1.535 33.937 32.500 -0.163 0.000 1.159 397 K HN -0.204 nan 8.250 nan 0.000 0.424 398 R N 3.396 123.750 120.500 -0.242 0.000 2.265 398 R HA 0.254 4.598 4.340 0.007 0.000 0.314 398 R C -0.840 175.230 176.300 -0.383 0.000 1.053 398 R CA -0.258 55.734 56.100 -0.180 0.000 0.931 398 R CB 0.450 30.667 30.300 -0.138 0.000 1.024 398 R HN 0.363 nan 8.270 nan 0.000 0.457 399 F N 2.465 122.337 119.950 -0.129 0.000 2.422 399 F HA 0.236 4.768 4.527 0.008 0.000 0.333 399 F C 0.289 176.056 175.800 -0.055 0.000 1.095 399 F CA -1.149 56.718 58.000 -0.223 0.000 1.038 399 F CB 1.019 39.562 39.000 -0.762 0.000 1.156 399 F HN 0.238 nan 8.300 nan 0.000 0.483 400 L N 4.541 125.829 121.223 0.108 0.000 2.410 400 L HA 0.424 4.768 4.340 0.007 0.000 0.273 400 L C -0.605 176.414 176.870 0.249 0.000 1.144 400 L CA 0.059 54.965 54.840 0.109 0.000 0.863 400 L CB 0.256 42.328 42.059 0.022 0.000 1.140 400 L HN 0.700 nan 8.230 nan 0.000 0.463 401 M N 7.220 126.967 119.600 0.246 0.000 2.284 401 M HA 0.622 5.106 4.480 0.007 0.000 0.281 401 M C -1.861 174.559 176.300 0.201 0.000 1.083 401 M CA -0.460 54.966 55.300 0.210 0.000 0.965 401 M CB 1.576 34.322 32.600 0.243 0.000 1.717 401 M HN 0.460 nan 8.290 nan 0.000 0.479 402 F N 0.985 121.089 119.950 0.257 0.000 2.645 402 F HA 0.935 5.466 4.527 0.007 0.000 0.310 402 F C -1.009 175.059 175.800 0.448 0.000 1.102 402 F CA -0.820 57.369 58.000 0.314 0.000 0.952 402 F CB 1.309 40.548 39.000 0.398 0.000 1.326 402 F HN 0.564 nan 8.300 nan 0.000 0.456 403 S N 0.472 116.541 115.700 0.615 0.000 2.667 403 S HA 0.535 5.009 4.470 0.007 0.000 0.292 403 S C 0.348 175.176 174.600 0.380 0.000 1.126 403 S CA -0.757 57.741 58.200 0.497 0.000 0.881 403 S CB 2.184 65.577 63.200 0.322 0.000 1.132 403 S HN 0.923 nan 8.310 nan 0.000 0.492 404 R N 0.709 121.271 120.500 0.102 0.000 2.048 404 R HA 0.198 4.542 4.340 0.007 0.000 0.221 404 R C 0.760 176.883 176.300 -0.295 0.000 1.174 404 R CA 0.832 56.600 56.100 -0.554 0.000 0.971 404 R CB -0.461 29.386 30.300 -0.755 0.000 0.863 404 R HN 0.578 nan 8.270 nan 0.000 0.439 405 S N -0.100 115.559 115.700 -0.067 0.000 2.616 405 S HA 0.441 4.915 4.470 0.007 0.000 0.277 405 S C -0.598 174.065 174.600 0.104 0.000 1.234 405 S CA -0.130 58.092 58.200 0.037 0.000 1.028 405 S CB 1.386 64.632 63.200 0.077 0.000 0.988 405 S HN 0.449 nan 8.310 nan 0.000 0.522 406 S N 2.445 118.217 115.700 0.119 0.000 2.661 406 S HA 0.653 5.127 4.470 0.007 0.000 0.268 406 S C -1.627 173.190 174.600 0.360 0.000 1.162 406 S CA -0.818 57.536 58.200 0.257 0.000 0.817 406 S CB 0.881 64.205 63.200 0.206 0.000 1.141 406 S HN 1.088 nan 8.310 nan 0.000 0.477 407 Y N -0.068 120.433 120.300 0.335 0.000 2.581 407 Y HA 0.634 5.191 4.550 0.010 0.000 0.337 407 Y C -1.168 174.913 175.900 0.301 0.000 1.108 407 Y CA -1.148 57.161 58.100 0.348 0.000 1.033 407 Y CB 1.133 39.769 38.460 0.293 0.000 1.318 407 Y HN 0.926 nan 8.280 nan 0.000 0.459 408 I N 4.414 124.881 120.570 -0.171 0.000 2.648 408 I HA 0.245 4.419 4.170 0.007 0.000 0.284 408 I C 1.031 177.070 176.117 -0.129 0.000 1.153 408 I CA 2.023 63.257 61.300 -0.110 0.000 1.426 408 I CB 0.427 38.281 38.000 -0.243 0.000 1.381 408 I HN 0.968 nan 8.210 nan 0.000 0.571 409 G N 4.713 113.512 108.800 -0.001 0.000 2.491 409 G HA2 -0.276 3.689 3.960 0.007 0.000 0.203 409 G HA3 -0.276 3.689 3.960 0.007 0.000 0.203 409 G C 0.889 175.606 174.900 -0.304 0.000 1.052 409 G CA 0.267 45.268 45.100 -0.166 0.000 0.675 409 G HN 0.529 nan 8.290 nan 0.000 0.504 410 M N 1.891 121.255 119.600 -0.393 0.000 2.358 410 M HA -0.031 4.454 4.480 0.007 0.000 0.264 410 M C 2.413 178.826 176.300 0.187 0.000 1.064 410 M CA 2.138 57.556 55.300 0.197 0.000 1.093 410 M CB -0.518 32.333 32.600 0.418 0.000 1.401 410 M HN 0.647 nan 8.290 nan 0.000 0.440 411 H N -0.570 118.334 119.070 -0.278 0.000 2.518 411 H HA -0.129 4.431 4.556 0.007 0.000 0.292 411 H C 1.382 176.587 175.328 -0.206 0.000 1.068 411 H CA 1.132 56.842 56.048 -0.563 0.000 1.275 411 H CB -0.757 28.252 29.762 -1.255 0.000 1.375 411 H HN 0.481 nan 8.280 nan 0.000 0.563 412 R N -0.280 119.700 120.500 -0.867 0.000 2.193 412 R HA -0.009 4.336 4.340 0.007 0.000 0.213 412 R C 0.976 177.011 176.300 -0.442 0.000 1.055 412 R CA 1.026 56.679 56.100 -0.744 0.000 0.995 412 R CB 0.071 29.736 30.300 -1.058 0.000 0.893 412 R HN 0.398 nan 8.270 nan 0.000 0.459 413 Y N -0.921 119.416 120.300 0.061 0.000 2.462 413 Y HA 0.384 4.938 4.550 0.008 0.000 0.253 413 Y C 1.055 176.979 175.900 0.040 0.000 1.095 413 Y CA -0.007 58.177 58.100 0.140 0.000 1.283 413 Y CB 1.323 39.854 38.460 0.118 0.000 1.138 413 Y HN 0.023 nan 8.280 nan 0.000 0.522 414 G N -0.954 107.864 108.800 0.031 0.000 2.387 414 G HA2 0.437 4.401 3.960 0.007 0.000 0.294 414 G HA3 0.437 4.401 3.960 0.007 0.000 0.294 414 G C -0.496 174.391 174.900 -0.021 0.000 1.509 414 G CA -0.319 44.513 45.100 -0.446 0.000 0.806 414 G HN 0.235 nan 8.290 nan 0.000 0.546 415 G N -1.374 107.445 108.800 0.032 0.000 2.494 415 G HA2 0.651 4.615 3.960 0.007 0.000 0.270 415 G HA3 0.651 4.615 3.960 0.007 0.000 0.270 415 G C -0.605 174.596 174.900 0.501 0.000 1.423 415 G CA -0.611 44.777 45.100 0.480 0.000 1.055 415 G HN 0.790 nan 8.290 nan 0.000 0.536 416 I N -0.819 119.995 120.570 0.406 0.000 2.752 416 I HA 0.365 4.539 4.170 0.007 0.000 0.295 416 I C -1.300 174.958 176.117 0.236 0.000 1.219 416 I CA -0.739 60.743 61.300 0.302 0.000 1.030 416 I CB 2.584 40.603 38.000 0.031 0.000 1.259 416 I HN 0.812 nan 8.210 nan 0.000 0.423 417 W N 6.253 127.595 121.300 0.070 0.000 2.578 417 W HA 0.589 5.253 4.660 0.007 0.000 0.346 417 W C -0.361 176.132 176.519 -0.044 0.000 1.075 417 W CA -1.043 56.255 57.345 -0.078 0.000 1.233 417 W CB 0.924 30.309 29.460 -0.123 0.000 1.358 417 W HN 0.353 nan 8.180 nan 0.000 0.574 418 M N 4.752 124.267 119.600 -0.140 0.000 2.696 418 M HA 0.203 4.688 4.480 0.007 0.000 0.220 418 M C 1.125 177.272 176.300 -0.256 0.000 1.133 418 M CA 1.242 56.438 55.300 -0.174 0.000 1.016 418 M CB -1.102 31.501 32.600 0.004 0.000 1.740 418 M HN 0.946 nan 8.290 nan 0.000 0.502 419 G N 0.687 108.937 108.800 -0.916 0.000 2.593 419 G HA2 -0.215 3.749 3.960 0.007 0.000 0.237 419 G HA3 -0.215 3.749 3.960 0.007 0.000 0.237 419 G C -0.829 174.025 174.900 -0.077 0.000 1.312 419 G CA -0.636 43.938 45.100 -0.876 0.000 0.896 419 G HN 0.433 nan 8.290 nan 0.000 0.574 420 D N 2.464 122.909 120.400 0.075 0.000 2.508 420 D HA 0.290 4.934 4.640 0.007 0.000 0.224 420 D C 1.269 177.482 176.300 -0.145 0.000 1.171 420 D CA 0.173 54.132 54.000 -0.068 0.000 1.006 420 D CB -0.399 40.415 40.800 0.024 0.000 1.073 420 D HN 0.632 nan 8.370 nan 0.000 0.513 421 N N 0.654 119.343 118.700 -0.018 0.000 2.332 421 N HA 0.165 4.909 4.740 0.007 0.000 0.282 421 N C 0.111 175.624 175.510 0.005 0.000 1.288 421 N CA -0.114 52.882 53.050 -0.091 0.000 0.949 421 N CB 1.023 39.565 38.487 0.091 0.000 1.108 421 N HN -0.091 nan 8.380 nan 0.000 0.542 422 K N -1.412 119.004 120.400 0.027 0.000 2.444 422 K HA 0.314 4.638 4.320 0.007 0.000 0.252 422 K C -0.908 175.512 176.600 -0.300 0.000 0.993 422 K CA -0.770 55.222 56.287 -0.491 0.000 0.847 422 K CB 1.777 33.254 32.500 -1.706 0.000 1.340 422 K HN 0.531 nan 8.250 nan 0.000 0.446 423 S N 1.668 117.245 115.700 -0.205 0.000 4.183 423 S HA 0.146 4.621 4.470 0.007 0.000 0.195 423 S C -0.938 173.837 174.600 0.292 0.000 1.421 423 S CA -0.398 57.842 58.200 0.066 0.000 0.920 423 S CB -0.418 62.830 63.200 0.080 0.000 1.525 423 S HN 0.221 nan 8.310 nan 0.000 0.447 424 W N -0.059 121.270 121.300 0.049 0.000 2.702 424 W HA 0.383 5.048 4.660 0.007 0.000 0.331 424 W C 0.195 176.745 176.519 0.051 0.000 1.049 424 W CA -2.487 54.869 57.345 0.019 0.000 1.230 424 W CB 0.108 29.452 29.460 -0.194 0.000 1.408 424 W HN 0.517 nan 8.180 nan 0.000 0.492 425 W N 0.935 122.398 121.300 0.272 0.000 2.350 425 W HA -0.227 4.437 4.660 0.007 0.000 0.289 425 W C 2.466 179.091 176.519 0.177 0.000 1.215 425 W CA 2.481 59.925 57.345 0.164 0.000 1.236 425 W CB -0.799 28.734 29.460 0.122 0.000 1.130 425 W HN 0.348 nan 8.180 nan 0.000 0.541 426 S N -1.883 114.070 115.700 0.421 0.000 2.507 426 S HA -0.158 4.317 4.470 0.007 0.000 0.235 426 S C 1.285 176.130 174.600 0.408 0.000 0.988 426 S CA 1.227 59.640 58.200 0.356 0.000 0.944 426 S CB -0.912 62.472 63.200 0.307 0.000 0.762 426 S HN 0.492 nan 8.310 nan 0.000 0.526 427 H N 0.301 119.540 119.070 0.282 0.000 2.535 427 H HA 0.290 4.851 4.556 0.007 0.000 0.273 427 H C 1.712 177.093 175.328 0.088 0.000 0.983 427 H CA 0.625 56.825 56.048 0.255 0.000 1.238 427 H CB 0.040 30.017 29.762 0.358 0.000 1.412 427 H HN 0.396 nan 8.280 nan 0.000 0.562 428 I N 0.464 120.951 120.570 -0.138 0.000 2.179 428 I HA -0.272 3.902 4.170 0.007 0.000 0.242 428 I C 2.346 178.381 176.117 -0.137 0.000 1.088 428 I CA 0.855 61.904 61.300 -0.418 0.000 1.357 428 I CB -0.082 37.645 38.000 -0.456 0.000 1.051 428 I HN 0.222 nan 8.210 nan 0.000 0.409 429 L N 0.563 121.718 121.223 -0.115 0.000 2.056 429 L HA -0.168 4.177 4.340 0.007 0.000 0.207 429 L C 2.249 179.063 176.870 -0.094 0.000 1.078 429 L CA 1.613 56.305 54.840 -0.248 0.000 0.749 429 L CB -0.614 41.221 42.059 -0.375 0.000 0.901 429 L HN 0.166 nan 8.230 nan 0.000 0.433 430 L N -0.313 120.928 121.223 0.030 0.000 2.012 430 L HA -0.292 4.053 4.340 0.007 0.000 0.210 430 L C 2.423 179.302 176.870 0.015 0.000 1.073 430 L CA 2.103 56.968 54.840 0.042 0.000 0.748 430 L CB -0.629 41.472 42.059 0.070 0.000 0.891 430 L HN 0.505 nan 8.230 nan 0.000 0.431 431 N N 0.461 119.195 118.700 0.056 0.000 2.018 431 N HA -0.261 4.483 4.740 0.007 0.000 0.196 431 N C 1.936 177.436 175.510 -0.017 0.000 1.043 431 N CA 1.852 54.944 53.050 0.070 0.000 0.856 431 N CB -0.683 37.923 38.487 0.199 0.000 1.042 431 N HN 0.277 nan 8.380 nan 0.000 0.423 432 L N 1.082 122.267 121.223 -0.062 0.000 1.997 432 L HA -0.188 4.157 4.340 0.007 0.000 0.216 432 L C 1.831 178.603 176.870 -0.162 0.000 1.074 432 L CA 1.995 56.750 54.840 -0.142 0.000 0.763 432 L CB -0.931 41.035 42.059 -0.154 0.000 0.890 432 L HN 0.312 nan 8.230 nan 0.000 0.434 433 K N -0.949 119.381 120.400 -0.117 0.000 2.148 433 K HA -0.141 4.183 4.320 0.007 0.000 0.204 433 K C 2.049 178.608 176.600 -0.069 0.000 1.050 433 K CA 1.312 57.542 56.287 -0.094 0.000 0.942 433 K CB -0.090 32.369 32.500 -0.068 0.000 0.724 433 K HN 0.394 nan 8.250 nan 0.000 0.446 434 M N 0.726 120.296 119.600 -0.049 0.000 2.296 434 M HA -0.124 4.360 4.480 0.007 0.000 0.265 434 M C 1.869 178.162 176.300 -0.012 0.000 1.064 434 M CA 1.202 56.489 55.300 -0.020 0.000 1.109 434 M CB -0.269 32.329 32.600 -0.004 0.000 1.396 434 M HN 0.110 nan 8.290 nan 0.000 0.430 435 L N 0.340 121.528 121.223 -0.057 0.000 1.970 435 L HA -0.171 4.173 4.340 0.007 0.000 0.212 435 L C -0.335 176.576 176.870 0.069 0.000 1.071 435 L CA 1.559 56.388 54.840 -0.019 0.000 0.751 435 L CB -2.422 39.472 42.059 -0.275 0.000 0.889 435 L HN 0.172 nan 8.230 nan 0.000 0.432 436 P HA -0.114 nan 4.420 nan 0.000 0.217 436 P C 1.614 178.926 177.300 0.020 0.000 1.150 436 P CA 1.498 64.605 63.100 0.012 0.000 0.832 436 P CB 0.049 31.671 31.700 -0.129 0.000 0.787 437 S N 0.117 115.824 115.700 0.011 0.000 2.382 437 S HA -0.082 4.392 4.470 0.007 0.000 0.228 437 S C 2.067 176.727 174.600 0.101 0.000 1.027 437 S CA 1.019 59.243 58.200 0.040 0.000 0.991 437 S CB -1.069 62.139 63.200 0.014 0.000 0.823 437 S HN 0.126 nan 8.310 nan 0.000 0.469 438 L N 1.711 123.002 121.223 0.115 0.000 2.056 438 L HA -0.119 4.225 4.340 0.007 0.000 0.207 438 L C 2.394 179.386 176.870 0.202 0.000 1.078 438 L CA 0.969 55.909 54.840 0.167 0.000 0.749 438 L CB -0.603 41.552 42.059 0.159 0.000 0.901 438 L HN 0.359 nan 8.230 nan 0.000 0.433 439 N N 0.039 118.849 118.700 0.183 0.000 2.104 439 N HA -0.214 4.530 4.740 0.007 0.000 0.190 439 N C 1.904 177.498 175.510 0.141 0.000 1.024 439 N CA 1.592 54.739 53.050 0.162 0.000 0.853 439 N CB -0.157 38.447 38.487 0.196 0.000 1.008 439 N HN 0.359 nan 8.380 nan 0.000 0.424 440 M N -0.078 119.633 119.600 0.184 0.000 2.267 440 M HA -0.142 4.342 4.480 0.007 0.000 0.263 440 M C 1.614 178.097 176.300 0.305 0.000 1.063 440 M CA 1.024 56.493 55.300 0.282 0.000 1.090 440 M CB -0.055 32.719 32.600 0.290 0.000 1.392 440 M HN 0.194 nan 8.290 nan 0.000 0.422 441 C N -0.012 119.399 119.300 0.185 0.000 2.780 441 C HA 0.431 4.895 4.460 0.007 0.000 0.287 441 C C 1.696 176.469 174.990 -0.362 0.000 1.288 441 C CA 0.163 59.226 59.018 0.076 0.000 1.713 441 C CB -0.939 26.875 27.740 0.124 0.000 1.955 441 C HN 0.856 nan 8.230 nan 0.000 0.613 442 G N 0.606 109.202 108.800 -0.341 0.000 2.195 442 G HA2 -0.241 3.723 3.960 0.007 0.000 0.246 442 G HA3 -0.241 3.723 3.960 0.007 0.000 0.246 442 G C -0.110 174.542 174.900 -0.414 0.000 0.984 442 G CA -0.354 44.401 45.100 -0.575 0.000 0.633 442 G HN 0.446 nan 8.290 nan 0.000 0.525 443 F N 1.194 121.121 119.950 -0.038 0.000 2.368 443 F HA 0.693 5.223 4.527 0.006 0.000 0.362 443 F C 1.585 177.442 175.800 0.094 0.000 1.137 443 F CA -0.336 57.704 58.000 0.067 0.000 1.161 443 F CB 1.061 40.077 39.000 0.025 0.000 1.265 443 F HN -0.011 nan 8.300 nan 0.000 0.530 444 M N 1.336 121.087 119.600 0.252 0.000 2.657 444 M HA 0.054 4.539 4.480 0.007 0.000 0.262 444 M C 0.088 176.578 176.300 0.316 0.000 1.213 444 M CA 0.292 55.697 55.300 0.174 0.000 1.182 444 M CB 0.300 32.823 32.600 -0.128 0.000 1.303 444 M HN 0.348 nan 8.290 nan 0.000 0.501 445 Y N 2.239 122.759 120.300 0.366 0.000 2.620 445 Y HA 0.254 4.808 4.550 0.007 0.000 0.352 445 Y C -0.104 175.868 175.900 0.119 0.000 1.140 445 Y CA 0.442 58.663 58.100 0.201 0.000 1.529 445 Y CB 0.111 38.718 38.460 0.244 0.000 1.321 445 Y HN -0.101 nan 8.280 nan 0.000 0.501 446 T N 2.717 117.102 114.554 -0.281 0.000 2.843 446 T HA 0.839 5.194 4.350 0.007 0.000 0.302 446 T C -0.718 173.839 174.700 -0.239 0.000 1.232 446 T CA -0.062 61.933 62.100 -0.176 0.000 1.009 446 T CB 1.438 70.332 68.868 0.044 0.000 1.254 446 T HN 0.833 nan 8.240 nan 0.000 0.504 447 G N 0.265 108.977 108.800 -0.146 0.000 2.451 447 G HA2 0.694 4.658 3.960 0.007 0.000 0.292 447 G HA3 0.694 4.658 3.960 0.007 0.000 0.292 447 G C -1.519 173.387 174.900 0.009 0.000 1.427 447 G CA 0.006 45.056 45.100 -0.083 0.000 0.792 447 G HN 1.000 nan 8.290 nan 0.000 0.498 448 A N -0.388 122.469 122.820 0.062 0.000 2.322 448 A HA 0.745 5.069 4.320 0.007 0.000 0.327 448 A C -0.779 176.838 177.584 0.055 0.000 1.134 448 A CA -0.598 51.508 52.037 0.117 0.000 0.831 448 A CB 1.128 20.235 19.000 0.178 0.000 1.288 448 A HN 0.469 nan 8.150 nan 0.000 0.472 449 D N 1.730 122.185 120.400 0.092 0.000 2.349 449 D HA 0.253 4.897 4.640 0.007 0.000 0.266 449 D C -0.125 176.004 176.300 -0.285 0.000 1.293 449 D CA 0.768 54.771 54.000 0.004 0.000 0.926 449 D CB 0.090 41.005 40.800 0.192 0.000 1.090 449 D HN 0.358 nan 8.370 nan 0.000 0.502 450 L N 1.784 122.850 121.223 -0.262 0.000 2.410 450 L HA 0.295 4.639 4.340 0.007 0.000 0.273 450 L C 1.736 178.322 176.870 -0.473 0.000 1.144 450 L CA -0.038 54.534 54.840 -0.445 0.000 0.863 450 L CB 0.657 42.718 42.059 0.003 0.000 1.140 450 L HN 0.684 nan 8.230 nan 0.000 0.463 451 G N 2.000 110.255 108.800 -0.909 0.000 2.234 451 G HA2 -0.064 3.901 3.960 0.007 0.000 0.235 451 G HA3 -0.064 3.901 3.960 0.007 0.000 0.235 451 G C 0.524 175.237 174.900 -0.311 0.000 0.997 451 G CA -0.115 44.804 45.100 -0.301 0.000 0.623 451 G HN 1.493 nan 8.290 nan 0.000 0.514 452 G N -1.394 107.077 108.800 -0.548 0.000 3.209 452 G HA2 0.215 4.179 3.960 0.007 0.000 0.686 452 G HA3 0.215 4.179 3.960 0.007 0.000 0.686 452 G C 0.169 175.036 174.900 -0.055 0.000 1.065 452 G CA 0.187 45.174 45.100 -0.189 0.000 0.812 452 G HN 1.466 nan 8.290 nan 0.000 0.573 453 F N 2.660 122.548 119.950 -0.103 0.000 2.009 453 F HA 0.314 4.845 4.527 0.008 0.000 0.293 453 F C 1.963 177.732 175.800 -0.050 0.000 1.156 453 F CA 2.351 60.319 58.000 -0.052 0.000 1.168 453 F CB -0.266 38.771 39.000 0.062 0.000 0.981 453 F HN 0.832 nan 8.300 nan 0.000 0.475 454 G N 0.143 108.911 108.800 -0.054 0.000 2.537 454 G HA2 0.429 4.393 3.960 0.007 0.000 0.273 454 G HA3 0.429 4.393 3.960 0.007 0.000 0.273 454 G C -1.319 173.505 174.900 -0.126 0.000 1.189 454 G CA 0.146 45.151 45.100 -0.158 0.000 0.881 454 G HN 0.501 nan 8.290 nan 0.000 0.535 455 D N -1.208 119.148 120.400 -0.074 0.000 9.948 455 D HA -0.147 4.498 4.640 0.007 0.000 0.354 455 D C -1.006 175.302 176.300 0.013 0.000 2.964 455 D CA 0.646 54.653 54.000 0.012 0.000 2.324 455 D CB -0.179 40.682 40.800 0.103 0.000 1.175 455 D HN 0.411 nan 8.370 nan 0.000 1.063 456 D N 0.181 120.626 120.400 0.074 0.000 2.274 456 D HA 0.358 5.003 4.640 0.007 0.000 0.239 456 D C 0.317 176.692 176.300 0.124 0.000 1.104 456 D CA -0.038 54.010 54.000 0.080 0.000 0.840 456 D CB 1.436 42.287 40.800 0.086 0.000 1.100 456 D HN 0.199 nan 8.370 nan 0.000 0.477 457 T N 0.696 115.324 114.554 0.122 0.000 2.770 457 T HA 0.524 4.878 4.350 0.007 0.000 0.281 457 T C 0.088 174.900 174.700 0.187 0.000 0.981 457 T CA -0.173 62.011 62.100 0.140 0.000 0.955 457 T CB 0.724 69.662 68.868 0.116 0.000 1.060 457 T HN 0.534 nan 8.240 nan 0.000 0.531 458 T N -0.974 113.667 114.554 0.146 0.000 2.883 458 T HA 0.434 4.788 4.350 0.007 0.000 0.296 458 T C 0.988 175.646 174.700 -0.071 0.000 1.117 458 T CA -0.966 61.225 62.100 0.152 0.000 1.006 458 T CB 1.536 70.528 68.868 0.207 0.000 1.191 458 T HN 0.584 nan 8.240 nan 0.000 0.508 459 R N 0.673 121.075 120.500 -0.163 0.000 2.103 459 R HA -0.178 4.166 4.340 0.007 0.000 0.242 459 R C 1.683 177.881 176.300 -0.171 0.000 1.142 459 R CA 2.669 58.500 56.100 -0.448 0.000 0.960 459 R CB -0.552 29.690 30.300 -0.096 0.000 0.858 459 R HN 0.860 nan 8.270 nan 0.000 0.439 460 D N 0.294 120.705 120.400 0.018 0.000 2.183 460 D HA -0.174 4.471 4.640 0.007 0.000 0.203 460 D C 2.004 178.362 176.300 0.097 0.000 0.969 460 D CA 0.524 54.599 54.000 0.124 0.000 0.842 460 D CB -0.458 40.506 40.800 0.274 0.000 0.957 460 D HN 0.292 nan 8.370 nan 0.000 0.484 461 L N 0.231 121.441 121.223 -0.021 0.000 2.093 461 L HA -0.021 4.324 4.340 0.007 0.000 0.208 461 L C 2.188 178.936 176.870 -0.204 0.000 1.085 461 L CA 1.076 55.587 54.840 -0.548 0.000 0.755 461 L CB -0.839 40.915 42.059 -0.508 0.000 0.904 461 L HN 0.064 nan 8.230 nan 0.000 0.435 462 L N -0.743 120.443 121.223 -0.062 0.000 2.017 462 L HA -0.168 4.176 4.340 0.007 0.000 0.208 462 L C 2.323 179.248 176.870 0.092 0.000 1.073 462 L CA 1.843 56.722 54.840 0.065 0.000 0.745 462 L CB -0.788 41.294 42.059 0.038 0.000 0.894 462 L HN 0.295 nan 8.230 nan 0.000 0.432 463 L N -0.779 120.424 121.223 -0.033 0.000 2.083 463 L HA -0.189 4.156 4.340 0.007 0.000 0.209 463 L C 2.763 179.627 176.870 -0.010 0.000 1.083 463 L CA 0.942 55.710 54.840 -0.119 0.000 0.752 463 L CB -0.525 41.348 42.059 -0.310 0.000 0.899 463 L HN 0.241 nan 8.230 nan 0.000 0.433 464 R N -0.986 119.516 120.500 0.004 0.000 2.115 464 R HA -0.109 4.236 4.340 0.007 0.000 0.230 464 R C 2.167 178.495 176.300 0.047 0.000 1.111 464 R CA 1.162 57.284 56.100 0.037 0.000 0.976 464 R CB -0.782 29.545 30.300 0.046 0.000 0.870 464 R HN 0.242 nan 8.270 nan 0.000 0.445 465 F N 1.098 121.025 119.950 -0.039 0.000 2.186 465 F HA -0.053 4.478 4.527 0.007 0.000 0.299 465 F C 2.204 178.049 175.800 0.075 0.000 1.090 465 F CA 1.000 59.009 58.000 0.015 0.000 1.307 465 F CB -0.293 38.701 39.000 -0.010 0.000 1.019 465 F HN -0.106 nan 8.300 nan 0.000 0.489 466 L N -1.140 120.253 121.223 0.282 0.000 2.217 466 L HA -0.107 4.237 4.340 0.007 0.000 0.211 466 L C 2.512 179.470 176.870 0.146 0.000 1.107 466 L CA 0.914 55.875 54.840 0.201 0.000 0.783 466 L CB -0.842 41.301 42.059 0.140 0.000 0.919 466 L HN 0.080 nan 8.230 nan 0.000 0.442 467 A N -0.276 122.627 122.820 0.139 0.000 2.066 467 A HA -0.132 4.192 4.320 0.007 0.000 0.218 467 A C 2.133 179.884 177.584 0.278 0.000 1.157 467 A CA 1.042 53.171 52.037 0.153 0.000 0.670 467 A CB -0.312 18.781 19.000 0.154 0.000 0.804 467 A HN 0.320 nan 8.150 nan 0.000 0.453 468 L N -0.228 121.161 121.223 0.278 0.000 2.095 468 L HA 0.169 4.513 4.340 0.007 0.000 0.204 468 L C 2.302 179.386 176.870 0.356 0.000 1.080 468 L CA 2.133 57.179 54.840 0.342 0.000 0.759 468 L CB -1.182 41.015 42.059 0.230 0.000 0.914 468 L HN 0.248 nan 8.230 nan 0.000 0.439 469 G N -0.632 108.336 108.800 0.280 0.000 2.450 469 G HA2 -0.230 3.734 3.960 0.007 0.000 0.220 469 G HA3 -0.230 3.734 3.960 0.007 0.000 0.220 469 G C 1.588 176.583 174.900 0.157 0.000 1.130 469 G CA 1.095 46.332 45.100 0.229 0.000 0.760 469 G HN 0.322 nan 8.290 nan 0.000 0.557 470 V N 0.093 120.029 119.914 0.037 0.000 2.439 470 V HA -0.220 3.905 4.120 0.007 0.000 0.253 470 V C 2.336 178.273 176.094 -0.262 0.000 1.074 470 V CA 1.876 64.039 62.300 -0.228 0.000 1.076 470 V CB -0.494 30.997 31.823 -0.553 0.000 0.664 470 V HN 0.420 nan 8.190 nan 0.000 0.461 471 F N -0.311 119.798 119.950 0.265 0.000 2.714 471 F HA 0.132 4.663 4.527 0.007 0.000 0.294 471 F C 1.469 177.585 175.800 0.526 0.000 1.120 471 F CA 0.268 58.501 58.000 0.389 0.000 1.398 471 F CB -0.493 38.783 39.000 0.460 0.000 1.120 471 F HN 0.128 nan 8.300 nan 0.000 0.589 472 T N -1.711 113.159 114.554 0.527 0.000 2.817 472 T HA 0.212 4.567 4.350 0.007 0.000 0.293 472 T C -1.931 172.809 174.700 0.066 0.000 0.964 472 T CA -1.894 60.450 62.100 0.408 0.000 1.085 472 T CB 1.700 70.716 68.868 0.247 0.000 0.921 472 T HN -0.205 nan 8.240 nan 0.000 0.502 473 P HA -0.045 nan 4.420 nan 0.000 0.215 473 P C 0.519 177.317 177.300 -0.837 0.000 1.157 473 P CA 0.415 63.163 63.100 -0.588 0.000 0.874 473 P CB -0.014 31.258 31.700 -0.714 0.000 0.790 474 L N -0.036 120.588 121.223 -0.998 0.000 2.325 474 L HA 0.266 4.610 4.340 0.007 0.000 0.284 474 L C -0.140 176.529 176.870 -0.335 0.000 1.089 474 L CA 0.304 54.665 54.840 -0.799 0.000 0.836 474 L CB -0.437 41.073 42.059 -0.915 0.000 1.184 474 L HN -0.113 nan 8.230 nan 0.000 0.444 475 M N 7.421 126.911 119.600 -0.183 0.000 2.006 475 M HA 0.462 4.946 4.480 0.007 0.000 0.314 475 M C -1.103 175.173 176.300 -0.041 0.000 0.926 475 M CA -0.536 54.763 55.300 -0.002 0.000 0.906 475 M CB 0.216 32.902 32.600 0.144 0.000 1.422 475 M HN 0.786 nan 8.290 nan 0.000 0.397 476 R N 1.576 122.003 120.500 -0.122 0.000 2.604 476 R HA 0.478 4.823 4.340 0.007 0.000 0.281 476 R C -1.504 174.727 176.300 -0.114 0.000 1.020 476 R CA -0.899 55.045 56.100 -0.261 0.000 0.899 476 R CB 1.356 31.404 30.300 -0.420 0.000 1.205 476 R HN 0.346 nan 8.270 nan 0.000 0.450 477 D N 1.866 122.247 120.400 -0.031 0.000 2.336 477 D HA 0.147 4.791 4.640 0.007 0.000 0.249 477 D C -1.187 175.150 176.300 0.062 0.000 1.213 477 D CA 0.207 54.273 54.000 0.109 0.000 0.870 477 D CB 0.664 41.668 40.800 0.341 0.000 1.076 477 D HN 0.623 nan 8.370 nan 0.000 0.483 478 H N 1.718 120.738 119.070 -0.082 0.000 2.717 478 H HA 0.720 5.280 4.556 0.007 0.000 0.366 478 H C -1.586 173.771 175.328 0.049 0.000 1.132 478 H CA -0.671 55.341 56.048 -0.060 0.000 1.180 478 H CB 1.687 31.353 29.762 -0.160 0.000 1.678 478 H HN 0.369 nan 8.280 nan 0.000 0.537 479 A N 2.621 125.123 122.820 -0.529 0.000 2.498 479 A HA 0.813 5.137 4.320 0.007 0.000 0.298 479 A C -0.921 176.248 177.584 -0.692 0.000 1.075 479 A CA -0.230 51.514 52.037 -0.489 0.000 0.714 479 A CB 1.164 19.994 19.000 -0.283 0.000 1.299 479 A HN 0.921 nan 8.150 nan 0.000 0.407 480 A N 0.555 122.788 122.820 -0.979 0.000 2.287 480 A HA 0.608 4.933 4.320 0.007 0.000 0.273 480 A C 0.397 177.725 177.584 -0.427 0.000 1.091 480 A CA 0.013 51.622 52.037 -0.713 0.000 0.817 480 A CB -0.052 18.305 19.000 -1.071 0.000 1.069 480 A HN 1.065 nan 8.150 nan 0.000 0.492 481 E N -0.155 119.698 120.200 -0.578 0.000 2.415 481 E HA 0.393 4.748 4.350 0.007 0.000 0.262 481 E C 0.837 177.168 176.600 -0.448 0.000 1.038 481 E CA -0.013 55.962 56.400 -0.709 0.000 0.921 481 E CB 0.203 29.142 29.700 -1.268 0.000 0.950 481 E HN 1.797 nan 8.360 nan 0.000 0.438 482 G N 2.137 110.746 108.800 -0.319 0.000 2.179 482 G HA2 -0.338 3.626 3.960 0.007 0.000 0.260 482 G HA3 -0.338 3.626 3.960 0.007 0.000 0.260 482 G C 0.376 175.180 174.900 -0.159 0.000 0.977 482 G CA 0.586 45.562 45.100 -0.208 0.000 0.641 482 G HN 1.074 nan 8.290 nan 0.000 0.533 483 T N -1.717 112.724 114.554 -0.188 0.000 2.918 483 T HA 0.624 4.979 4.350 0.007 0.000 0.283 483 T C 0.536 175.175 174.700 -0.101 0.000 1.001 483 T CA -0.271 61.745 62.100 -0.139 0.000 1.041 483 T CB 1.842 70.600 68.868 -0.183 0.000 1.028 483 T HN 0.476 nan 8.240 nan 0.000 0.511 484 R N 1.476 121.944 120.500 -0.053 0.000 2.537 484 R HA -0.031 4.313 4.340 0.007 0.000 0.281 484 R C -0.052 176.213 176.300 -0.058 0.000 0.988 484 R CA 0.302 56.381 56.100 -0.036 0.000 1.077 484 R CB 0.073 30.387 30.300 0.022 0.000 0.932 484 R HN 0.746 nan 8.270 nan 0.000 0.409 485 E N 2.991 123.136 120.200 -0.091 0.000 2.415 485 E HA -0.132 4.222 4.350 0.007 0.000 0.263 485 E C 0.243 176.757 176.600 -0.143 0.000 0.995 485 E CA 0.443 56.776 56.400 -0.111 0.000 0.915 485 E CB 0.503 30.133 29.700 -0.117 0.000 0.951 485 E HN 0.535 nan 8.360 nan 0.000 0.449 486 Q N 1.297 121.060 119.800 -0.062 0.000 2.129 486 Q HA 0.208 4.552 4.340 0.007 0.000 0.274 486 Q C -0.730 175.304 176.000 0.057 0.000 0.854 486 Q CA -0.390 55.467 55.803 0.091 0.000 1.123 486 Q CB 0.375 29.219 28.738 0.177 0.000 1.226 486 Q HN 0.288 nan 8.270 nan 0.000 0.454 487 E N 0.318 120.414 120.200 -0.172 0.000 2.418 487 E HA 0.025 4.380 4.350 0.007 0.000 0.261 487 E C 0.412 176.730 176.600 -0.471 0.000 1.070 487 E CA -0.005 56.193 56.400 -0.337 0.000 0.931 487 E CB 0.649 29.806 29.700 -0.905 0.000 0.954 487 E HN 0.304 nan 8.360 nan 0.000 0.439 488 C N 1.466 120.530 119.300 -0.392 0.000 2.409 488 C HA -0.156 4.309 4.460 0.007 0.000 0.284 488 C C 1.808 176.371 174.990 -0.710 0.000 1.354 488 C CA 0.783 59.439 59.018 -0.604 0.000 1.787 488 C CB -1.357 26.203 27.740 -0.300 0.000 1.900 488 C HN 0.804 nan 8.230 nan 0.000 0.520 489 Y N -0.988 119.044 120.300 -0.446 0.000 2.461 489 Y HA 0.261 4.815 4.550 0.007 0.000 0.277 489 Y C 1.880 177.602 175.900 -0.298 0.000 1.182 489 Y CA 0.029 57.918 58.100 -0.351 0.000 1.276 489 Y CB -0.772 37.482 38.460 -0.344 0.000 1.087 489 Y HN 0.183 nan 8.280 nan 0.000 0.519 490 Q N 0.717 120.231 119.800 -0.476 0.000 2.365 490 Q HA 0.204 4.549 4.340 0.007 0.000 0.203 490 Q C -1.110 174.398 176.000 -0.821 0.000 0.929 490 Q CA 0.254 55.701 55.803 -0.594 0.000 0.948 490 Q CB -0.009 28.250 28.738 -0.798 0.000 1.043 490 Q HN 0.452 nan 8.270 nan 0.000 0.505 491 F N 0.974 120.822 119.950 -0.170 0.000 2.603 491 F HA 0.223 4.755 4.527 0.007 0.000 0.317 491 F C 0.711 176.540 175.800 0.048 0.000 1.066 491 F CA -1.490 56.484 58.000 -0.044 0.000 0.941 491 F CB 0.996 39.991 39.000 -0.008 0.000 1.291 491 F HN -0.147 nan 8.300 nan 0.000 0.472 492 E N 0.353 120.740 120.200 0.311 0.000 2.392 492 E HA 0.094 4.448 4.350 0.007 0.000 0.256 492 E C -0.749 176.007 176.600 0.260 0.000 1.145 492 E CA -0.344 56.186 56.400 0.216 0.000 0.929 492 E CB 0.135 29.936 29.700 0.168 0.000 0.998 492 E HN 0.704 nan 8.360 nan 0.000 0.442 493 N N 0.318 119.127 118.700 0.181 0.000 2.667 493 N HA -0.221 4.524 4.740 0.007 0.000 0.263 493 N C 0.429 176.092 175.510 0.255 0.000 1.038 493 N CA 0.701 53.853 53.050 0.169 0.000 0.749 493 N CB -1.283 37.281 38.487 0.128 0.000 0.892 493 N HN 0.605 nan 8.380 nan 0.000 0.546 494 I N 0.503 121.223 120.570 0.250 0.000 2.850 494 I HA -0.235 3.940 4.170 0.007 0.000 0.266 494 I C 2.185 178.476 176.117 0.291 0.000 1.257 494 I CA 1.107 62.602 61.300 0.325 0.000 1.465 494 I CB 0.037 38.129 38.000 0.153 0.000 1.091 494 I HN 0.406 nan 8.210 nan 0.000 0.467 495 E N 0.395 120.700 120.200 0.175 0.000 2.209 495 E HA -0.279 4.076 4.350 0.007 0.000 0.196 495 E C 1.145 177.796 176.600 0.084 0.000 0.993 495 E CA 1.338 57.805 56.400 0.112 0.000 0.819 495 E CB -0.592 29.150 29.700 0.070 0.000 0.745 495 E HN 0.497 nan 8.360 nan 0.000 0.477 496 D N 0.443 120.876 120.400 0.055 0.000 2.144 496 D HA -0.078 4.566 4.640 0.007 0.000 0.200 496 D C 1.813 178.010 176.300 -0.171 0.000 0.978 496 D CA 0.823 54.761 54.000 -0.103 0.000 0.833 496 D CB -0.492 40.170 40.800 -0.229 0.000 0.961 496 D HN 0.266 nan 8.370 nan 0.000 0.470 497 F N 0.781 120.734 119.950 0.005 0.000 2.206 497 F HA 0.027 4.558 4.527 0.007 0.000 0.298 497 F C 2.543 178.325 175.800 -0.029 0.000 1.090 497 F CA 0.503 58.494 58.000 -0.015 0.000 1.323 497 F CB -0.239 38.760 39.000 -0.002 0.000 1.028 497 F HN -0.169 nan 8.300 nan 0.000 0.492 498 R N 0.457 121.057 120.500 0.167 0.000 2.083 498 R HA -0.163 4.182 4.340 0.007 0.000 0.237 498 R C 2.324 178.643 176.300 0.031 0.000 1.137 498 R CA 1.866 58.017 56.100 0.085 0.000 0.951 498 R CB -0.446 29.904 30.300 0.084 0.000 0.851 498 R HN 0.182 nan 8.270 nan 0.000 0.434 499 S N 0.013 115.725 115.700 0.020 0.000 2.365 499 S HA -0.145 4.329 4.470 0.007 0.000 0.225 499 S C 1.971 176.556 174.600 -0.026 0.000 1.039 499 S CA 1.616 59.816 58.200 -0.000 0.000 1.033 499 S CB -0.266 62.930 63.200 -0.006 0.000 0.887 499 S HN 0.181 nan 8.310 nan 0.000 0.447 500 V N 2.370 122.257 119.914 -0.046 0.000 2.358 500 V HA -0.116 4.009 4.120 0.007 0.000 0.246 500 V C 2.169 178.217 176.094 -0.076 0.000 1.047 500 V CA 1.175 63.436 62.300 -0.065 0.000 1.035 500 V CB -0.689 31.091 31.823 -0.072 0.000 0.658 500 V HN 0.433 nan 8.190 nan 0.000 0.452 501 I N 0.640 121.174 120.570 -0.060 0.000 2.315 501 I HA -0.149 4.025 4.170 0.007 0.000 0.248 501 I C 2.270 178.409 176.117 0.035 0.000 1.117 501 I CA 1.313 62.584 61.300 -0.049 0.000 1.404 501 I CB -1.582 36.338 38.000 -0.133 0.000 1.071 501 I HN 0.342 nan 8.210 nan 0.000 0.419 502 N N 1.581 120.272 118.700 -0.015 0.000 2.149 502 N HA -0.136 4.608 4.740 0.007 0.000 0.188 502 N C 1.917 177.384 175.510 -0.071 0.000 1.019 502 N CA 1.675 54.718 53.050 -0.010 0.000 0.857 502 N CB -0.207 38.273 38.487 -0.011 0.000 0.997 502 N HN 0.405 nan 8.380 nan 0.000 0.426 503 A N 0.615 123.306 122.820 -0.216 0.000 1.930 503 A HA -0.098 4.226 4.320 0.007 0.000 0.217 503 A C 2.212 179.519 177.584 -0.461 0.000 1.175 503 A CA 1.467 53.145 52.037 -0.598 0.000 0.627 503 A CB -0.392 18.193 19.000 -0.693 0.000 0.815 503 A HN 0.215 nan 8.150 nan 0.000 0.443 504 R N -0.885 119.487 120.500 -0.212 0.000 2.083 504 R HA -0.168 4.176 4.340 0.007 0.000 0.237 504 R C 1.650 177.896 176.300 -0.089 0.000 1.137 504 R CA 2.124 58.142 56.100 -0.137 0.000 0.951 504 R CB -1.077 29.221 30.300 -0.004 0.000 0.851 504 R HN 0.526 nan 8.270 nan 0.000 0.434 505 Y N 0.303 120.558 120.300 -0.076 0.000 2.314 505 Y HA 0.054 4.608 4.550 0.007 0.000 0.293 505 Y C 2.221 178.106 175.900 -0.026 0.000 1.129 505 Y CA 1.460 59.550 58.100 -0.017 0.000 1.201 505 Y CB -0.087 38.378 38.460 0.008 0.000 0.999 505 Y HN 0.051 nan 8.280 nan 0.000 0.541 506 R N -0.276 120.254 120.500 0.051 0.000 2.189 506 R HA -0.066 4.279 4.340 0.007 0.000 0.223 506 R C 1.501 177.827 176.300 0.044 0.000 1.092 506 R CA 1.061 57.185 56.100 0.041 0.000 0.989 506 R CB -0.313 30.007 30.300 0.033 0.000 0.876 506 R HN 0.354 nan 8.270 nan 0.000 0.457 507 L N -0.092 121.116 121.223 -0.025 0.000 2.585 507 L HA 0.043 4.387 4.340 0.007 0.000 0.226 507 L C 1.946 178.881 176.870 0.108 0.000 1.113 507 L CA -0.156 54.730 54.840 0.077 0.000 0.876 507 L CB 0.231 42.311 42.059 0.035 0.000 1.072 507 L HN -0.054 nan 8.230 nan 0.000 0.468 508 V N 1.324 121.254 119.914 0.027 0.000 2.252 508 V HA -0.207 3.917 4.120 0.007 0.000 0.249 508 V C -0.087 176.022 176.094 0.024 0.000 1.056 508 V CA 2.272 64.572 62.300 -0.000 0.000 1.022 508 V CB -1.223 30.538 31.823 -0.103 0.000 0.641 508 V HN 0.334 nan 8.190 nan 0.000 0.445 509 P HA -0.226 nan 4.420 nan 0.000 0.215 509 P C 1.572 178.977 177.300 0.175 0.000 1.157 509 P CA 1.840 65.002 63.100 0.104 0.000 0.874 509 P CB -0.182 31.586 31.700 0.114 0.000 0.790 510 Y N 0.366 120.706 120.300 0.067 0.000 2.133 510 Y HA -0.160 4.394 4.550 0.008 0.000 0.287 510 Y C 2.101 178.063 175.900 0.104 0.000 1.134 510 Y CA 1.455 59.588 58.100 0.055 0.000 1.133 510 Y CB -1.212 37.228 38.460 -0.034 0.000 0.987 510 Y HN -0.224 nan 8.280 nan 0.000 0.502 511 L N -1.095 120.047 121.223 -0.135 0.000 2.046 511 L HA -0.246 4.099 4.340 0.007 0.000 0.208 511 L C 2.361 179.153 176.870 -0.130 0.000 1.077 511 L CA 1.856 56.638 54.840 -0.097 0.000 0.747 511 L CB -0.966 41.224 42.059 0.219 0.000 0.896 511 L HN 0.301 nan 8.230 nan 0.000 0.432 512 Y N 0.246 120.258 120.300 -0.480 0.000 2.145 512 Y HA -0.300 4.254 4.550 0.007 0.000 0.286 512 Y C 3.016 178.721 175.900 -0.326 0.000 1.145 512 Y CA 1.689 59.312 58.100 -0.795 0.000 1.148 512 Y CB -0.302 37.739 38.460 -0.698 0.000 0.981 512 Y HN 0.121 nan 8.280 nan 0.000 0.507 513 S N -0.193 115.458 115.700 -0.081 0.000 2.359 513 S HA -0.212 4.262 4.470 0.007 0.000 0.224 513 S C 1.998 176.519 174.600 -0.132 0.000 1.035 513 S CA 1.677 59.867 58.200 -0.016 0.000 1.018 513 S CB -0.421 62.927 63.200 0.247 0.000 0.876 513 S HN 0.547 nan 8.310 nan 0.000 0.448 514 E N 0.050 120.159 120.200 -0.151 0.000 2.085 514 E HA -0.130 4.224 4.350 0.007 0.000 0.194 514 E C 1.714 178.297 176.600 -0.028 0.000 0.994 514 E CA 1.248 57.567 56.400 -0.136 0.000 0.801 514 E CB -0.682 28.793 29.700 -0.376 0.000 0.743 514 E HN 0.824 nan 8.360 nan 0.000 0.453 515 Y N 0.554 120.796 120.300 -0.096 0.000 2.145 515 Y HA -0.229 4.325 4.550 0.007 0.000 0.286 515 Y C 2.252 177.947 175.900 -0.341 0.000 1.145 515 Y CA 1.615 59.657 58.100 -0.097 0.000 1.148 515 Y CB -0.014 38.380 38.460 -0.109 0.000 0.981 515 Y HN -0.043 nan 8.280 nan 0.000 0.507 516 M N 0.527 119.885 119.600 -0.402 0.000 2.086 516 M HA -0.219 4.265 4.480 0.007 0.000 0.261 516 M C 1.927 177.867 176.300 -0.600 0.000 1.067 516 M CA 1.742 56.608 55.300 -0.724 0.000 1.116 516 M CB -1.082 30.660 32.600 -1.430 0.000 1.348 516 M HN 0.255 nan 8.290 nan 0.000 0.407 517 K N 0.041 120.191 120.400 -0.416 0.000 2.097 517 K HA -0.057 4.267 4.320 0.007 0.000 0.206 517 K C 2.120 178.611 176.600 -0.182 0.000 1.049 517 K CA 1.429 57.594 56.287 -0.203 0.000 0.933 517 K CB -0.248 32.217 32.500 -0.058 0.000 0.717 517 K HN 0.301 nan 8.250 nan 0.000 0.442 518 A N 1.639 124.333 122.820 -0.210 0.000 1.873 518 A HA -0.048 4.276 4.320 0.007 0.000 0.215 518 A C 2.406 179.833 177.584 -0.261 0.000 1.186 518 A CA 1.656 53.579 52.037 -0.190 0.000 0.616 518 A CB -0.610 18.291 19.000 -0.165 0.000 0.823 518 A HN 0.305 nan 8.150 nan 0.000 0.442 519 A N -0.099 122.481 122.820 -0.400 0.000 1.858 519 A HA -0.024 4.300 4.320 0.007 0.000 0.216 519 A C 2.100 179.506 177.584 -0.295 0.000 1.190 519 A CA 1.484 53.284 52.037 -0.394 0.000 0.617 519 A CB -0.709 18.004 19.000 -0.478 0.000 0.827 519 A HN 0.458 nan 8.150 nan 0.000 0.443 520 L N -0.265 120.769 121.223 -0.314 0.000 2.265 520 L HA -0.102 4.243 4.340 0.007 0.000 0.215 520 L C 1.242 178.026 176.870 -0.144 0.000 1.117 520 L CA 0.789 55.491 54.840 -0.231 0.000 0.782 520 L CB -0.367 41.563 42.059 -0.215 0.000 0.914 520 L HN 0.406 nan 8.230 nan 0.000 0.441 521 N N -0.667 117.946 118.700 -0.144 0.000 2.204 521 N HA -0.004 4.741 4.740 0.007 0.000 0.219 521 N C -0.485 174.955 175.510 -0.116 0.000 1.151 521 N CA 0.094 53.079 53.050 -0.109 0.000 0.867 521 N CB 0.496 38.932 38.487 -0.085 0.000 1.043 521 N HN 0.104 nan 8.380 nan 0.000 0.516 522 D N 1.334 121.651 120.400 -0.138 0.000 2.708 522 D HA -0.184 4.461 4.640 0.007 0.000 0.236 522 D C -0.294 175.943 176.300 -0.105 0.000 1.146 522 D CA 1.320 55.237 54.000 -0.138 0.000 0.662 522 D CB -0.687 40.027 40.800 -0.143 0.000 1.059 522 D HN 0.371 nan 8.370 nan 0.000 0.428 523 D N -0.936 119.412 120.400 -0.086 0.000 2.506 523 D HA 0.531 5.175 4.640 0.007 0.000 0.254 523 D C 0.324 176.638 176.300 0.024 0.000 1.089 523 D CA -0.513 53.482 54.000 -0.009 0.000 1.050 523 D CB 1.021 41.822 40.800 0.002 0.000 1.221 523 D HN -0.080 nan 8.370 nan 0.000 0.589 524 M N 1.462 121.141 119.600 0.132 0.000 2.318 524 M HA 0.188 4.672 4.480 0.007 0.000 0.347 524 M C 0.165 176.512 176.300 0.079 0.000 1.175 524 M CA -0.643 54.732 55.300 0.126 0.000 1.075 524 M CB 1.953 34.673 32.600 0.200 0.000 1.614 524 M HN 0.491 nan 8.290 nan 0.000 0.456 525 Y N 2.028 122.271 120.300 -0.095 0.000 2.201 525 Y HA 0.203 4.757 4.550 0.008 0.000 0.292 525 Y C -0.183 175.572 175.900 -0.242 0.000 1.119 525 Y CA 1.156 59.133 58.100 -0.205 0.000 1.127 525 Y CB 0.564 38.869 38.460 -0.259 0.000 1.019 525 Y HN 0.432 nan 8.280 nan 0.000 0.514 526 F N 1.841 121.895 119.950 0.173 0.000 2.450 526 F HA 0.496 5.027 4.527 0.007 0.000 0.332 526 F C -0.533 175.241 175.800 -0.043 0.000 1.093 526 F CA -0.948 57.077 58.000 0.042 0.000 1.003 526 F CB 1.593 40.662 39.000 0.115 0.000 1.151 526 F HN -0.234 nan 8.300 nan 0.000 0.474 527 K N 3.491 123.948 120.400 0.094 0.000 2.464 527 K HA 0.471 4.795 4.320 0.007 0.000 0.253 527 K C -2.917 173.544 176.600 -0.231 0.000 0.933 527 K CA -2.080 54.111 56.287 -0.160 0.000 0.801 527 K CB 2.296 34.677 32.500 -0.198 0.000 1.271 527 K HN 0.185 nan 8.250 nan 0.000 0.430 528 P HA 0.063 nan 4.420 nan 0.000 0.272 528 P C 0.464 177.660 177.300 -0.174 0.000 1.223 528 P CA -0.473 62.421 63.100 -0.343 0.000 0.784 528 P CB 0.529 31.914 31.700 -0.525 0.000 0.923 529 L N 2.412 123.635 121.223 0.000 0.000 2.089 529 L HA -0.185 4.159 4.340 0.007 0.000 0.213 529 L C 2.542 179.530 176.870 0.198 0.000 1.079 529 L CA 2.561 57.497 54.840 0.159 0.000 0.758 529 L CB -1.716 40.461 42.059 0.196 0.000 0.891 529 L HN 0.594 nan 8.230 nan 0.000 0.433 530 G N -1.603 107.294 108.800 0.162 0.000 2.450 530 G HA2 -0.291 3.674 3.960 0.007 0.000 0.220 530 G HA3 -0.291 3.674 3.960 0.007 0.000 0.220 530 G C 1.399 176.485 174.900 0.310 0.000 1.130 530 G CA 0.549 45.805 45.100 0.260 0.000 0.760 530 G HN 0.285 nan 8.290 nan 0.000 0.557 531 F N 0.304 120.172 119.950 -0.136 0.000 2.259 531 F HA 0.086 4.618 4.527 0.007 0.000 0.298 531 F C 2.618 178.249 175.800 -0.282 0.000 1.088 531 F CA -0.142 57.696 58.000 -0.270 0.000 1.358 531 F CB -0.503 38.153 39.000 -0.573 0.000 1.040 531 F HN 0.021 nan 8.300 nan 0.000 0.505 532 V N -2.417 117.434 119.914 -0.104 0.000 2.825 532 V HA -0.111 4.014 4.120 0.007 0.000 0.246 532 V C -0.106 175.670 176.094 -0.530 0.000 1.068 532 V CA 0.866 62.937 62.300 -0.383 0.000 1.088 532 V CB -0.501 30.974 31.823 -0.580 0.000 0.733 532 V HN 0.173 nan 8.190 nan 0.000 0.468 533 Y N 0.624 120.968 120.300 0.073 0.000 2.495 533 Y HA 0.371 4.925 4.550 0.007 0.000 0.362 533 Y C -1.604 174.351 175.900 0.092 0.000 0.956 533 Y CA -2.425 55.722 58.100 0.077 0.000 1.127 533 Y CB 0.285 38.792 38.460 0.079 0.000 1.173 533 Y HN 0.169 nan 8.280 nan 0.000 0.639 534 P HA -0.141 nan 4.420 nan 0.000 0.220 534 P C 0.452 177.834 177.300 0.137 0.000 1.148 534 P CA 1.496 64.688 63.100 0.152 0.000 0.803 534 P CB 0.591 32.354 31.700 0.106 0.000 0.782 535 D N -0.733 119.747 120.400 0.133 0.000 2.347 535 D HA -0.032 4.612 4.640 0.007 0.000 0.213 535 D C 0.503 176.867 176.300 0.106 0.000 0.985 535 D CA 0.721 54.784 54.000 0.106 0.000 0.879 535 D CB -0.342 40.513 40.800 0.092 0.000 0.919 535 D HN 0.180 nan 8.370 nan 0.000 0.526 536 D N 1.041 121.524 120.400 0.139 0.000 2.380 536 D HA 0.056 4.700 4.640 0.007 0.000 0.230 536 D C 0.818 177.167 176.300 0.081 0.000 1.154 536 D CA -0.175 53.896 54.000 0.119 0.000 0.859 536 D CB 0.842 41.739 40.800 0.161 0.000 1.045 536 D HN -0.131 nan 8.370 nan 0.000 0.495 537 K N 2.941 123.363 120.400 0.035 0.000 2.365 537 K HA -0.102 4.222 4.320 0.007 0.000 0.199 537 K C 1.511 178.080 176.600 -0.051 0.000 1.045 537 K CA 0.541 56.831 56.287 0.006 0.000 0.962 537 K CB 0.202 32.701 32.500 -0.002 0.000 0.759 537 K HN 0.379 nan 8.250 nan 0.000 0.469 538 M N 0.541 120.070 119.600 -0.118 0.000 2.216 538 M HA 0.026 4.510 4.480 0.007 0.000 0.264 538 M C 1.999 178.152 176.300 -0.245 0.000 1.080 538 M CA 1.363 56.482 55.300 -0.302 0.000 1.153 538 M CB -0.138 32.079 32.600 -0.638 0.000 1.356 538 M HN 0.048 nan 8.290 nan 0.000 0.432 539 A N 0.890 123.677 122.820 -0.055 0.000 1.940 539 A HA -0.131 4.193 4.320 0.007 0.000 0.219 539 A C 2.130 179.778 177.584 0.106 0.000 1.176 539 A CA 1.933 54.043 52.037 0.123 0.000 0.631 539 A CB -1.528 17.607 19.000 0.225 0.000 0.814 539 A HN 0.810 nan 8.150 nan 0.000 0.446 540 I N -4.465 116.163 120.570 0.096 0.000 3.001 540 I HA -0.052 4.122 4.170 0.007 0.000 0.268 540 I C 1.662 177.819 176.117 0.068 0.000 1.267 540 I CA 0.956 62.330 61.300 0.123 0.000 1.472 540 I CB -0.180 37.905 38.000 0.141 0.000 1.089 540 I HN 0.039 nan 8.210 nan 0.000 0.468 541 R N 1.219 121.723 120.500 0.007 0.000 2.308 541 R HA 0.328 4.673 4.340 0.007 0.000 0.202 541 R C 0.470 176.759 176.300 -0.018 0.000 0.898 541 R CA -0.003 56.083 56.100 -0.022 0.000 1.046 541 R CB 0.057 30.324 30.300 -0.055 0.000 1.026 541 R HN 0.230 nan 8.270 nan 0.000 0.512 542 V N 2.769 122.682 119.914 -0.001 0.000 2.540 542 V HA -0.042 4.082 4.120 0.007 0.000 0.297 542 V C 1.176 177.280 176.094 0.017 0.000 1.024 542 V CA 0.909 63.219 62.300 0.017 0.000 1.105 542 V CB 0.688 32.544 31.823 0.056 0.000 0.938 542 V HN 0.261 nan 8.190 nan 0.000 0.482 543 E N 2.084 122.289 120.200 0.007 0.000 2.601 543 E HA 0.062 4.416 4.350 0.007 0.000 0.219 543 E C -0.052 176.526 176.600 -0.036 0.000 0.964 543 E CA 0.231 56.622 56.400 -0.015 0.000 1.050 543 E CB 0.636 30.323 29.700 -0.022 0.000 1.068 543 E HN 0.981 nan 8.360 nan 0.000 0.496 544 D N 0.303 120.701 120.400 -0.004 0.000 2.623 544 D HA 0.068 4.712 4.640 0.007 0.000 0.252 544 D C 0.005 176.327 176.300 0.036 0.000 1.294 544 D CA -0.137 53.853 54.000 -0.016 0.000 0.824 544 D CB 0.105 40.932 40.800 0.046 0.000 1.070 544 D HN -0.068 nan 8.370 nan 0.000 0.487 545 Q N -0.068 119.741 119.800 0.015 0.000 2.416 545 Q HA 0.676 5.020 4.340 0.007 0.000 0.281 545 Q C -1.048 174.948 176.000 -0.007 0.000 1.067 545 Q CA -0.866 54.948 55.803 0.018 0.000 0.809 545 Q CB 3.033 31.783 28.738 0.020 0.000 1.418 545 Q HN 0.062 nan 8.270 nan 0.000 0.411 546 L N 1.398 122.621 121.223 -0.000 0.000 2.409 546 L HA 0.561 4.905 4.340 0.007 0.000 0.262 546 L C -0.921 176.003 176.870 0.090 0.000 0.992 546 L CA -1.204 53.647 54.840 0.019 0.000 0.817 546 L CB 1.965 44.002 42.059 -0.038 0.000 1.350 546 L HN 0.449 nan 8.230 nan 0.000 0.411 547 M N 3.401 123.055 119.600 0.090 0.000 2.235 547 M HA 0.415 4.900 4.480 0.007 0.000 0.351 547 M C -0.601 175.756 176.300 0.095 0.000 1.178 547 M CA -0.162 55.189 55.300 0.085 0.000 1.143 547 M CB 1.014 33.631 32.600 0.029 0.000 1.530 547 M HN 0.420 nan 8.290 nan 0.000 0.461 548 L N 2.130 123.372 121.223 0.032 0.000 2.349 548 L HA 0.657 5.002 4.340 0.007 0.000 0.278 548 L C 0.685 177.479 176.870 -0.126 0.000 0.996 548 L CA 0.208 54.948 54.840 -0.167 0.000 0.825 548 L CB 1.278 43.226 42.059 -0.185 0.000 1.243 548 L HN 0.968 nan 8.230 nan 0.000 0.412 549 G N 4.167 112.833 108.800 -0.222 0.000 2.596 549 G HA2 -0.354 3.610 3.960 0.007 0.000 0.295 549 G HA3 -0.354 3.610 3.960 0.007 0.000 0.295 549 G C 0.395 175.313 174.900 0.029 0.000 1.240 549 G CA 0.491 45.548 45.100 -0.072 0.000 0.985 549 G HN 0.736 nan 8.290 nan 0.000 0.555 550 N N 0.879 119.647 118.700 0.113 0.000 2.197 550 N HA 0.229 4.973 4.740 0.007 0.000 0.228 550 N C 1.077 176.671 175.510 0.141 0.000 1.212 550 N CA 0.609 53.722 53.050 0.105 0.000 0.883 550 N CB 1.223 39.773 38.487 0.104 0.000 1.107 550 N HN 0.522 nan 8.380 nan 0.000 0.519 551 E N 0.511 120.823 120.200 0.187 0.000 2.332 551 E HA 0.270 4.625 4.350 0.007 0.000 0.202 551 E C 0.853 177.530 176.600 0.128 0.000 0.877 551 E CA 0.336 56.831 56.400 0.158 0.000 0.979 551 E CB 1.018 30.796 29.700 0.130 0.000 0.969 551 E HN 0.404 nan 8.360 nan 0.000 0.495 552 I N -3.093 117.566 120.570 0.148 0.000 3.239 552 I HA 0.574 4.749 4.170 0.007 0.000 0.314 552 I C -0.999 175.208 176.117 0.150 0.000 1.126 552 I CA -1.398 59.992 61.300 0.150 0.000 0.973 552 I CB 2.384 40.467 38.000 0.139 0.000 1.252 552 I HN -0.106 nan 8.210 nan 0.000 0.463 553 M N 4.142 123.852 119.600 0.184 0.000 2.457 553 M HA 0.637 5.121 4.480 0.007 0.000 0.300 553 M C -1.585 174.817 176.300 0.169 0.000 1.141 553 M CA -0.834 54.559 55.300 0.155 0.000 0.901 553 M CB 2.444 35.115 32.600 0.119 0.000 1.687 553 M HN 0.749 nan 8.290 nan 0.000 0.449 554 I N 1.277 121.880 120.570 0.054 0.000 2.648 554 I HA 0.968 5.143 4.170 0.007 0.000 0.304 554 I C -0.975 175.193 176.117 0.085 0.000 1.009 554 I CA -0.755 60.521 61.300 -0.039 0.000 1.114 554 I CB 2.188 39.968 38.000 -0.367 0.000 1.293 554 I HN 0.786 nan 8.210 nan 0.000 0.449 555 A N 5.056 127.977 122.820 0.168 0.000 2.969 555 A HA 0.564 4.888 4.320 0.007 0.000 0.303 555 A C -2.882 174.838 177.584 0.226 0.000 1.198 555 A CA -0.876 51.282 52.037 0.202 0.000 0.819 555 A CB 0.051 19.202 19.000 0.252 0.000 1.385 555 A HN 0.620 nan 8.150 nan 0.000 0.479 556 P HA 0.354 nan 4.420 nan 0.000 0.278 556 P C -0.055 177.416 177.300 0.284 0.000 1.238 556 P CA -0.022 63.220 63.100 0.236 0.000 0.794 556 P CB 1.497 33.325 31.700 0.213 0.000 0.955 557 V N 4.328 124.369 119.914 0.211 0.000 2.508 557 V HA 0.017 4.141 4.120 0.007 0.000 0.281 557 V C 0.590 176.833 176.094 0.248 0.000 1.041 557 V CA 0.314 62.694 62.300 0.134 0.000 1.016 557 V CB -0.524 31.345 31.823 0.077 0.000 0.984 557 V HN 0.632 nan 8.190 nan 0.000 0.478 558 Y N 1.717 122.120 120.300 0.173 0.000 2.719 558 Y HA 0.591 5.146 4.550 0.008 0.000 0.251 558 Y C 0.173 176.277 175.900 0.340 0.000 1.159 558 Y CA -0.780 57.480 58.100 0.266 0.000 1.166 558 Y CB 0.316 38.863 38.460 0.145 0.000 1.219 558 Y HN 0.446 nan 8.280 nan 0.000 0.551 559 E N 1.989 122.152 120.200 -0.062 0.000 2.176 559 E HA 0.164 4.518 4.350 0.007 0.000 0.267 559 E C -1.153 175.054 176.600 -0.655 0.000 0.893 559 E CA -0.763 55.468 56.400 -0.283 0.000 0.761 559 E CB 2.401 31.912 29.700 -0.316 0.000 1.133 559 E HN 0.495 nan 8.360 nan 0.000 0.409 560 Q N 2.558 121.585 119.800 -1.288 0.000 2.300 560 Q HA -0.042 4.302 4.340 0.007 0.000 0.280 560 Q C 0.022 175.639 176.000 -0.637 0.000 1.033 560 Q CA 0.489 55.354 55.803 -1.563 0.000 0.903 560 Q CB 0.228 28.046 28.738 -1.533 0.000 1.195 560 Q HN 0.455 nan 8.270 nan 0.000 0.386 561 N N 0.002 118.459 118.700 -0.404 0.000 2.936 561 N HA -0.210 4.535 4.740 0.007 0.000 0.236 561 N C -0.960 174.469 175.510 -0.135 0.000 0.930 561 N CA 1.121 54.057 53.050 -0.190 0.000 0.966 561 N CB -1.487 36.902 38.487 -0.164 0.000 1.090 561 N HN 0.642 nan 8.380 nan 0.000 0.592 562 A N 0.773 123.494 122.820 -0.165 0.000 2.477 562 A HA 0.371 4.696 4.320 0.007 0.000 0.246 562 A C 1.164 178.730 177.584 -0.030 0.000 1.078 562 A CA 0.171 52.153 52.037 -0.093 0.000 0.770 562 A CB 0.302 19.225 19.000 -0.128 0.000 1.011 562 A HN 0.297 nan 8.150 nan 0.000 0.494 563 R N 1.564 122.074 120.500 0.017 0.000 2.468 563 R HA 0.355 4.699 4.340 0.007 0.000 0.280 563 R C 0.618 176.947 176.300 0.048 0.000 0.963 563 R CA 0.495 56.619 56.100 0.040 0.000 1.083 563 R CB 0.606 30.935 30.300 0.049 0.000 1.200 563 R HN 0.938 nan 8.270 nan 0.000 0.541 564 G N 0.956 109.749 108.800 -0.010 0.000 2.340 564 G HA2 0.346 4.311 3.960 0.007 0.000 0.299 564 G HA3 0.346 4.311 3.960 0.007 0.000 0.299 564 G C -1.745 172.879 174.900 -0.460 0.000 1.291 564 G CA -1.058 43.885 45.100 -0.262 0.000 0.841 564 G HN 0.188 nan 8.290 nan 0.000 0.500 565 R N -1.717 118.258 120.500 -0.874 0.000 2.716 565 R HA 0.593 4.938 4.340 0.007 0.000 0.271 565 R C -1.699 174.195 176.300 -0.677 0.000 1.028 565 R CA -1.103 54.631 56.100 -0.609 0.000 0.883 565 R CB 0.750 30.904 30.300 -0.242 0.000 1.250 565 R HN 0.474 nan 8.270 nan 0.000 0.465 566 Y N 0.770 121.008 120.300 -0.103 0.000 2.359 566 Y HA 0.395 4.950 4.550 0.007 0.000 0.330 566 Y C 0.705 176.594 175.900 -0.018 0.000 1.143 566 Y CA -0.214 57.886 58.100 -0.001 0.000 1.318 566 Y CB 1.409 39.922 38.460 0.088 0.000 1.234 566 Y HN 0.481 nan 8.280 nan 0.000 0.522 567 V N 0.785 120.774 119.914 0.124 0.000 2.823 567 V HA 0.537 4.661 4.120 0.007 0.000 0.312 567 V C -1.633 174.503 176.094 0.069 0.000 1.072 567 V CA -1.355 60.965 62.300 0.033 0.000 0.937 567 V CB 1.900 33.637 31.823 -0.143 0.000 1.013 567 V HN 0.605 nan 8.190 nan 0.000 0.430 568 Y N 4.343 124.584 120.300 -0.098 0.000 2.331 568 Y HA 0.734 5.288 4.550 0.007 0.000 0.338 568 Y C -0.651 175.132 175.900 -0.194 0.000 0.976 568 Y CA -1.251 56.778 58.100 -0.118 0.000 1.137 568 Y CB 1.533 39.934 38.460 -0.099 0.000 1.172 568 Y HN 0.739 nan 8.280 nan 0.000 0.478 569 L N 9.323 130.061 121.223 -0.809 0.000 2.265 569 L HA 0.364 4.708 4.340 0.007 0.000 0.289 569 L C -2.082 174.159 176.870 -1.047 0.000 1.033 569 L CA -1.846 52.553 54.840 -0.735 0.000 0.814 569 L CB 1.583 43.406 42.059 -0.394 0.000 1.203 569 L HN 0.560 nan 8.230 nan 0.000 0.423 570 P HA -0.005 nan 4.420 nan 0.000 0.245 570 P C -0.258 176.700 177.300 -0.570 0.000 1.206 570 P CA 0.633 63.227 63.100 -0.844 0.000 0.781 570 P CB 0.475 31.429 31.700 -1.244 0.000 0.994 571 E N -1.802 118.142 120.200 -0.428 0.000 2.458 571 E HA 0.314 4.669 4.350 0.007 0.000 0.278 571 E C -0.921 175.610 176.600 -0.115 0.000 1.004 571 E CA -1.166 55.131 56.400 -0.171 0.000 0.823 571 E CB 0.828 30.516 29.700 -0.019 0.000 1.396 571 E HN -0.180 nan 8.360 nan 0.000 0.463 572 E N 1.183 121.357 120.200 -0.043 0.000 2.384 572 E HA 0.138 4.492 4.350 0.007 0.000 0.266 572 E C -0.853 175.796 176.600 0.080 0.000 1.012 572 E CA 0.345 56.757 56.400 0.019 0.000 0.901 572 E CB 0.579 30.301 29.700 0.036 0.000 0.967 572 E HN 0.372 nan 8.360 nan 0.000 0.435 573 M N 3.024 122.722 119.600 0.163 0.000 2.575 573 M HA 0.355 4.839 4.480 0.007 0.000 0.284 573 M C -0.836 175.658 176.300 0.323 0.000 1.253 573 M CA -0.948 54.525 55.300 0.288 0.000 0.861 573 M CB 2.469 35.224 32.600 0.259 0.000 1.733 573 M HN 0.244 nan 8.290 nan 0.000 0.462 574 K N 1.466 122.043 120.400 0.296 0.000 2.248 574 K HA 0.337 4.661 4.320 0.007 0.000 0.281 574 K C -1.158 175.533 176.600 0.152 0.000 1.054 574 K CA -0.357 55.991 56.287 0.102 0.000 0.903 574 K CB 1.011 33.421 32.500 -0.150 0.000 1.077 574 K HN 0.410 nan 8.250 nan 0.000 0.474 575 F N 5.785 125.697 119.950 -0.063 0.000 2.466 575 F HA 0.178 4.709 4.527 0.007 0.000 0.363 575 F C -0.406 175.208 175.800 -0.310 0.000 1.109 575 F CA -0.927 56.904 58.000 -0.282 0.000 1.161 575 F CB 0.161 39.045 39.000 -0.192 0.000 1.117 575 F HN 0.280 nan 8.300 nan 0.000 0.539 576 I N 6.535 126.716 120.570 -0.649 0.000 2.404 576 I HA 0.375 4.549 4.170 0.007 0.000 0.293 576 I C -0.424 175.245 176.117 -0.746 0.000 0.992 576 I CA -0.908 60.016 61.300 -0.626 0.000 1.149 576 I CB 1.710 39.472 38.000 -0.396 0.000 1.315 576 I HN 0.490 nan 8.210 nan 0.000 0.446 577 K N 5.297 125.304 120.400 -0.655 0.000 2.397 577 K HA 0.495 4.820 4.320 0.007 0.000 0.253 577 K C -1.304 175.102 176.600 -0.323 0.000 0.932 577 K CA -0.589 55.446 56.287 -0.420 0.000 0.795 577 K CB 2.246 34.496 32.500 -0.417 0.000 1.159 577 K HN 0.193 nan 8.250 nan 0.000 0.424 578 F N 3.772 123.643 119.950 -0.131 0.000 2.434 578 F HA 0.190 4.721 4.527 0.007 0.000 0.358 578 F C 0.624 176.377 175.800 -0.077 0.000 1.136 578 F CA -0.416 57.532 58.000 -0.086 0.000 1.157 578 F CB 0.416 39.386 39.000 -0.050 0.000 1.167 578 F HN 0.196 nan 8.300 nan 0.000 0.539 579 M N 5.243 124.864 119.600 0.035 0.000 2.241 579 M HA 0.184 4.669 4.480 0.007 0.000 0.335 579 M C -1.309 175.012 176.300 0.034 0.000 1.122 579 M CA -2.611 52.694 55.300 0.008 0.000 1.164 579 M CB 0.312 32.891 32.600 -0.036 0.000 1.459 579 M HN 0.177 nan 8.290 nan 0.000 0.461 580 P HA -0.172 nan 4.420 nan 0.000 0.218 580 P C 0.573 177.882 177.300 0.014 0.000 1.146 580 P CA 1.371 64.478 63.100 0.012 0.000 0.813 580 P CB -0.057 31.643 31.700 0.000 0.000 0.778 581 D N -1.804 118.601 120.400 0.008 0.000 2.349 581 D HA 0.043 4.688 4.640 0.007 0.000 0.224 581 D C 1.366 177.673 176.300 0.011 0.000 1.029 581 D CA 0.692 54.694 54.000 0.005 0.000 0.879 581 D CB -0.891 39.906 40.800 -0.005 0.000 0.906 581 D HN 0.230 nan 8.370 nan 0.000 0.528 582 G N 0.363 109.180 108.800 0.030 0.000 2.157 582 G HA2 -0.280 3.685 3.960 0.007 0.000 0.248 582 G HA3 -0.280 3.685 3.960 0.007 0.000 0.248 582 G C 0.349 175.270 174.900 0.035 0.000 0.979 582 G CA 0.504 45.634 45.100 0.051 0.000 0.650 582 G HN 0.820 nan 8.290 nan 0.000 0.529 583 S N -0.602 115.096 115.700 -0.003 0.000 2.672 583 S HA 0.791 5.266 4.470 0.007 0.000 0.276 583 S C 0.070 174.604 174.600 -0.110 0.000 1.207 583 S CA -0.787 57.383 58.200 -0.050 0.000 1.002 583 S CB 1.921 65.087 63.200 -0.057 0.000 0.998 583 S HN 0.624 nan 8.310 nan 0.000 0.542 584 I N 2.624 123.081 120.570 -0.188 0.000 2.405 584 I HA 0.232 4.407 4.170 0.007 0.000 0.280 584 I C 0.441 176.381 176.117 -0.295 0.000 1.027 584 I CA -0.456 60.639 61.300 -0.341 0.000 1.161 584 I CB 1.498 39.219 38.000 -0.465 0.000 1.300 584 I HN 0.841 nan 8.210 nan 0.000 0.463 585 S N 5.277 120.803 115.700 -0.291 0.000 2.564 585 S HA 0.304 4.779 4.470 0.007 0.000 0.278 585 S C -0.355 174.054 174.600 -0.318 0.000 1.333 585 S CA -0.241 57.804 58.200 -0.260 0.000 1.048 585 S CB 1.581 64.635 63.200 -0.243 0.000 0.900 585 S HN 0.711 nan 8.310 nan 0.000 0.505 586 E N 1.112 121.169 120.200 -0.239 0.000 2.292 586 E HA 0.429 4.783 4.350 0.007 0.000 0.272 586 E C -1.514 175.003 176.600 -0.138 0.000 0.881 586 E CA -0.514 55.751 56.400 -0.224 0.000 0.754 586 E CB 1.611 31.187 29.700 -0.207 0.000 1.201 586 E HN 0.855 nan 8.360 nan 0.000 0.425 587 E N 3.637 123.785 120.200 -0.086 0.000 2.311 587 E HA 0.261 4.615 4.350 0.007 0.000 0.281 587 E C -1.567 175.053 176.600 0.034 0.000 0.905 587 E CA -0.737 55.663 56.400 0.000 0.000 0.778 587 E CB 1.917 31.667 29.700 0.083 0.000 1.240 587 E HN 0.309 nan 8.360 nan 0.000 0.410 588 V N 5.173 125.094 119.914 0.011 0.000 2.614 588 V HA 0.300 4.424 4.120 0.007 0.000 0.291 588 V C 0.116 176.231 176.094 0.035 0.000 1.049 588 V CA -0.010 62.315 62.300 0.042 0.000 1.038 588 V CB 0.750 32.600 31.823 0.045 0.000 0.980 588 V HN 0.582 nan 8.190 nan 0.000 0.481 589 L N 4.284 125.529 121.223 0.037 0.000 2.409 589 L HA 0.505 4.850 4.340 0.007 0.000 0.272 589 L C 0.100 176.976 176.870 0.010 0.000 0.980 589 L CA -0.671 54.113 54.840 -0.094 0.000 0.826 589 L CB 2.102 43.966 42.059 -0.325 0.000 1.268 589 L HN 0.584 nan 8.230 nan 0.000 0.407 590 E N 2.384 122.637 120.200 0.088 0.000 2.408 590 E HA 0.047 4.401 4.350 0.007 0.000 0.259 590 E C -0.245 176.442 176.600 0.145 0.000 1.110 590 E CA -0.325 56.148 56.400 0.121 0.000 0.929 590 E CB 1.028 30.800 29.700 0.120 0.000 0.971 590 E HN 0.366 nan 8.360 nan 0.000 0.438 591 K N 0.284 120.693 120.400 0.016 0.000 2.527 591 K HA 0.135 4.459 4.320 0.007 0.000 0.278 591 K C 0.274 176.809 176.600 -0.108 0.000 0.981 591 K CA 0.944 57.168 56.287 -0.104 0.000 1.009 591 K CB 0.097 32.529 32.500 -0.113 0.000 0.895 591 K HN 0.684 nan 8.250 nan 0.000 0.493 592 G N 0.877 109.506 108.800 -0.285 0.000 2.315 592 G HA2 -0.055 3.909 3.960 0.007 0.000 0.296 592 G HA3 -0.055 3.909 3.960 0.007 0.000 0.296 592 G C -1.385 173.368 174.900 -0.245 0.000 1.289 592 G CA -0.538 44.439 45.100 -0.205 0.000 0.996 592 G HN 0.537 nan 8.290 nan 0.000 0.487 593 V N 2.027 121.842 119.914 -0.165 0.000 2.546 593 V HA 0.651 4.775 4.120 0.007 0.000 0.284 593 V C 0.064 175.937 176.094 -0.369 0.000 1.050 593 V CA -0.287 61.961 62.300 -0.087 0.000 0.981 593 V CB 1.190 33.018 31.823 0.009 0.000 0.990 593 V HN 0.763 nan 8.190 nan 0.000 0.474 594 H N 2.553 121.673 119.070 0.083 0.000 2.961 594 H HA 0.352 4.912 4.556 0.007 0.000 0.371 594 H C -1.575 173.841 175.328 0.146 0.000 1.190 594 H CA -0.550 55.545 56.048 0.078 0.000 1.138 594 H CB 2.363 32.107 29.762 -0.030 0.000 1.816 594 H HN 0.656 nan 8.280 nan 0.000 0.551 595 Y N 2.275 122.665 120.300 0.150 0.000 2.328 595 Y HA 0.384 4.939 4.550 0.007 0.000 0.337 595 Y C -0.444 175.413 175.900 -0.072 0.000 1.008 595 Y CA -0.635 57.446 58.100 -0.032 0.000 1.129 595 Y CB 0.809 39.191 38.460 -0.129 0.000 1.185 595 Y HN 0.375 nan 8.280 nan 0.000 0.476 596 V N 2.429 121.960 119.914 -0.638 0.000 2.628 596 V HA 0.508 4.632 4.120 0.007 0.000 0.306 596 V C -0.864 174.999 176.094 -0.386 0.000 1.045 596 V CA -1.025 61.007 62.300 -0.446 0.000 0.905 596 V CB 1.808 33.244 31.823 -0.645 0.000 0.997 596 V HN 0.688 nan 8.190 nan 0.000 0.436 597 D N 3.391 123.773 120.400 -0.030 0.000 2.317 597 D HA 0.485 5.129 4.640 0.007 0.000 0.252 597 D C -0.473 175.899 176.300 0.120 0.000 1.174 597 D CA 0.139 54.179 54.000 0.066 0.000 0.866 597 D CB 1.863 42.739 40.800 0.128 0.000 1.127 597 D HN 0.517 nan 8.370 nan 0.000 0.467 598 V N 1.957 121.908 119.914 0.062 0.000 2.419 598 V HA 0.452 4.577 4.120 0.007 0.000 0.287 598 V C 0.491 176.616 176.094 0.051 0.000 1.017 598 V CA -1.046 61.303 62.300 0.082 0.000 0.844 598 V CB 1.362 33.245 31.823 0.099 0.000 1.011 598 V HN 0.665 nan 8.190 nan 0.000 0.429 599 A N 3.846 126.691 122.820 0.041 0.000 2.386 599 A HA 0.484 4.808 4.320 0.007 0.000 0.246 599 A C 1.332 178.932 177.584 0.026 0.000 1.089 599 A CA -0.193 51.861 52.037 0.028 0.000 0.790 599 A CB 0.303 19.313 19.000 0.016 0.000 1.042 599 A HN 0.902 nan 8.150 nan 0.000 0.497 600 L N 0.130 121.363 121.223 0.017 0.000 2.127 600 L HA -0.179 4.165 4.340 0.007 0.000 0.211 600 L C 1.324 178.173 176.870 -0.036 0.000 1.089 600 L CA 1.942 56.785 54.840 0.005 0.000 0.757 600 L CB -0.301 41.754 42.059 -0.007 0.000 0.899 600 L HN 0.989 nan 8.230 nan 0.000 0.434 601 N N -1.095 117.582 118.700 -0.039 0.000 2.321 601 N HA 0.068 4.812 4.740 0.007 0.000 0.242 601 N C -0.508 174.991 175.510 -0.019 0.000 1.141 601 N CA -0.160 52.854 53.050 -0.060 0.000 0.864 601 N CB 0.256 38.701 38.487 -0.070 0.000 1.100 601 N HN 0.275 nan 8.380 nan 0.000 0.510 602 E N -0.340 119.864 120.200 0.007 0.000 2.238 602 E HA 0.483 4.837 4.350 0.007 0.000 0.267 602 E C -1.090 175.550 176.600 0.066 0.000 0.887 602 E CA -1.069 55.349 56.400 0.030 0.000 0.769 602 E CB 2.783 32.488 29.700 0.008 0.000 1.187 602 E HN -0.105 nan 8.360 nan 0.000 0.416 603 V N 4.231 124.214 119.914 0.115 0.000 2.347 603 V HA 0.373 4.497 4.120 0.007 0.000 0.280 603 V C -2.201 174.026 176.094 0.223 0.000 1.021 603 V CA -1.710 60.698 62.300 0.181 0.000 0.847 603 V CB 1.013 32.919 31.823 0.138 0.000 0.990 603 V HN 0.568 nan 8.190 nan 0.000 0.444 604 P HA 0.729 nan 4.420 nan 0.000 0.293 604 P C -1.472 175.924 177.300 0.160 0.000 1.291 604 P CA -0.552 62.597 63.100 0.082 0.000 0.867 604 P CB 2.284 34.081 31.700 0.161 0.000 1.074 605 L N -0.858 120.334 121.223 -0.051 0.000 2.720 605 L HA 0.691 5.035 4.340 0.007 0.000 0.261 605 L C -1.425 175.288 176.870 -0.261 0.000 1.046 605 L CA -1.184 53.648 54.840 -0.012 0.000 0.886 605 L CB 0.527 42.697 42.059 0.185 0.000 1.493 605 L HN 0.122 nan 8.230 nan 0.000 0.407 606 F N 0.589 120.612 119.950 0.121 0.000 2.540 606 F HA 0.747 5.278 4.527 0.007 0.000 0.317 606 F C -0.197 175.656 175.800 0.089 0.000 1.104 606 F CA -0.581 57.496 58.000 0.127 0.000 0.913 606 F CB 2.054 41.127 39.000 0.121 0.000 1.170 606 F HN 0.308 nan 8.300 nan 0.000 0.450 607 I N 3.750 124.467 120.570 0.245 0.000 2.321 607 I HA 0.349 4.523 4.170 0.007 0.000 0.291 607 I C 0.113 176.405 176.117 0.293 0.000 0.998 607 I CA -0.786 60.631 61.300 0.195 0.000 1.227 607 I CB 1.005 39.065 38.000 0.099 0.000 1.368 607 I HN 0.502 nan 8.210 nan 0.000 0.466 608 R N 3.511 124.147 120.500 0.226 0.000 2.698 608 R HA 0.059 4.404 4.340 0.007 0.000 0.266 608 R C 0.413 176.771 176.300 0.096 0.000 1.026 608 R CA -0.151 56.054 56.100 0.176 0.000 1.102 608 R CB 0.455 30.835 30.300 0.133 0.000 0.978 608 R HN 0.601 nan 8.270 nan 0.000 0.436 609 S N 0.630 116.250 115.700 -0.134 0.000 2.573 609 S HA 0.069 4.543 4.470 0.007 0.000 0.297 609 S C 1.265 175.590 174.600 -0.458 0.000 1.280 609 S CA 1.135 58.921 58.200 -0.691 0.000 1.061 609 S CB 0.067 63.027 63.200 -0.401 0.000 0.812 609 S HN 0.832 nan 8.310 nan 0.000 0.500 610 G N 3.591 112.024 108.800 -0.612 0.000 2.153 610 G HA2 -0.191 3.773 3.960 0.007 0.000 0.252 610 G HA3 -0.191 3.773 3.960 0.007 0.000 0.252 610 G C -0.066 174.846 174.900 0.019 0.000 0.994 610 G CA 0.508 45.509 45.100 -0.166 0.000 0.698 610 G HN 0.673 nan 8.290 nan 0.000 0.521 611 K N -0.648 119.819 120.400 0.111 0.000 2.400 611 K HA 0.822 5.146 4.320 0.007 0.000 0.246 611 K C 0.258 176.972 176.600 0.189 0.000 0.995 611 K CA 0.016 56.397 56.287 0.157 0.000 0.840 611 K CB 1.978 34.560 32.500 0.136 0.000 1.293 611 K HN 0.810 nan 8.250 nan 0.000 0.445 612 C N -0.985 118.382 119.300 0.111 0.000 3.291 612 C HA 0.877 5.342 4.460 0.007 0.000 0.316 612 C C -0.587 174.311 174.990 -0.154 0.000 1.391 612 C CA -1.069 57.955 59.018 0.010 0.000 1.394 612 C CB 0.524 28.283 27.740 0.032 0.000 1.744 612 C HN 0.886 nan 8.230 nan 0.000 0.461 613 I N -2.297 118.098 120.570 -0.293 0.000 2.769 613 I HA 0.792 4.967 4.170 0.007 0.000 0.298 613 I C -3.129 172.780 176.117 -0.346 0.000 1.128 613 I CA -2.509 58.435 61.300 -0.592 0.000 1.031 613 I CB 2.156 39.568 38.000 -0.979 0.000 1.235 613 I HN 0.385 nan 8.210 nan 0.000 0.423 614 P HA 0.279 nan 4.420 nan 0.000 0.276 614 P C -0.926 176.363 177.300 -0.017 0.000 1.230 614 P CA -0.251 62.805 63.100 -0.073 0.000 0.776 614 P CB 1.248 32.969 31.700 0.034 0.000 0.888 615 V N 2.913 122.844 119.914 0.027 0.000 2.447 615 V HA 0.569 4.694 4.120 0.007 0.000 0.292 615 V C 0.323 176.475 176.094 0.096 0.000 1.021 615 V CA -0.775 61.582 62.300 0.096 0.000 0.850 615 V CB 1.337 33.230 31.823 0.116 0.000 1.005 615 V HN 0.668 nan 8.190 nan 0.000 0.426 616 A N 4.205 127.088 122.820 0.105 0.000 2.257 616 A HA 0.738 5.063 4.320 0.007 0.000 0.289 616 A C 0.201 177.843 177.584 0.096 0.000 1.095 616 A CA -0.490 51.600 52.037 0.088 0.000 0.836 616 A CB 0.377 19.426 19.000 0.082 0.000 1.111 616 A HN 0.707 nan 8.150 nan 0.000 0.497 617 E N 0.366 120.611 120.200 0.076 0.000 2.383 617 E HA 0.373 4.727 4.350 0.007 0.000 0.264 617 E C 0.433 177.079 176.600 0.078 0.000 1.050 617 E CA 0.242 56.685 56.400 0.071 0.000 0.896 617 E CB 0.803 30.532 29.700 0.048 0.000 0.982 617 E HN 0.711 nan 8.360 nan 0.000 0.424 618 A N 1.658 124.521 122.820 0.072 0.000 2.540 618 A HA 0.411 4.735 4.320 0.007 0.000 0.239 618 A C 0.079 177.693 177.584 0.050 0.000 1.061 618 A CA 0.602 52.679 52.037 0.066 0.000 0.758 618 A CB 0.063 19.086 19.000 0.038 0.000 0.991 618 A HN 0.579 nan 8.150 nan 0.000 0.502 619 A N 1.604 124.459 122.820 0.059 0.000 2.485 619 A HA 0.702 5.026 4.320 0.007 0.000 0.292 619 A C 0.339 177.852 177.584 -0.119 0.000 1.147 619 A CA -0.521 51.529 52.037 0.022 0.000 0.750 619 A CB 0.875 19.924 19.000 0.081 0.000 1.331 619 A HN 0.779 nan 8.150 nan 0.000 0.419 620 E N -0.743 119.391 120.200 -0.109 0.000 2.472 620 E HA 0.141 4.495 4.350 0.007 0.000 0.196 620 E C -0.030 176.453 176.600 -0.196 0.000 1.033 620 E CA 0.606 56.880 56.400 -0.210 0.000 0.886 620 E CB 0.124 29.785 29.700 -0.066 0.000 0.944 620 E HN 0.720 nan 8.360 nan 0.000 0.492 621 C N -3.344 115.947 119.300 -0.015 0.000 3.239 621 C HA 0.357 4.822 4.460 0.007 0.000 0.317 621 C C 1.721 176.884 174.990 0.289 0.000 1.310 621 C CA -0.993 58.130 59.018 0.175 0.000 1.371 621 C CB 0.791 28.575 27.740 0.072 0.000 1.714 621 C HN -0.038 nan 8.230 nan 0.000 0.473 622 V N 1.662 121.759 119.914 0.305 0.000 2.332 622 V HA -0.225 3.900 4.120 0.007 0.000 0.248 622 V C 2.803 178.944 176.094 0.078 0.000 1.055 622 V CA 2.583 64.980 62.300 0.163 0.000 1.038 622 V CB -0.759 31.110 31.823 0.078 0.000 0.651 622 V HN 1.063 nan 8.190 nan 0.000 0.450 623 K N -0.128 120.304 120.400 0.054 0.000 2.160 623 K HA -0.241 4.083 4.320 0.007 0.000 0.206 623 K C 1.289 177.901 176.600 0.020 0.000 1.047 623 K CA 1.921 58.216 56.287 0.014 0.000 0.930 623 K CB -0.175 32.321 32.500 -0.006 0.000 0.720 623 K HN 0.445 nan 8.250 nan 0.000 0.450 624 D N 0.544 120.970 120.400 0.043 0.000 2.328 624 D HA 0.095 4.739 4.640 0.007 0.000 0.221 624 D C 0.137 176.467 176.300 0.049 0.000 1.072 624 D CA 0.161 54.183 54.000 0.036 0.000 0.850 624 D CB 0.102 40.920 40.800 0.031 0.000 0.922 624 D HN 0.239 nan 8.370 nan 0.000 0.516 625 I N 1.340 121.949 120.570 0.065 0.000 2.533 625 I HA -0.029 4.146 4.170 0.007 0.000 0.284 625 I C 0.566 176.707 176.117 0.041 0.000 1.109 625 I CA -0.284 61.058 61.300 0.069 0.000 1.412 625 I CB 0.531 38.578 38.000 0.078 0.000 1.396 625 I HN -0.274 nan 8.210 nan 0.000 0.543 626 D N 5.218 125.643 120.400 0.042 0.000 2.374 626 D HA 0.054 4.698 4.640 0.007 0.000 0.240 626 D C 1.046 177.367 176.300 0.035 0.000 1.229 626 D CA -0.266 53.752 54.000 0.031 0.000 0.895 626 D CB 0.745 41.562 40.800 0.029 0.000 1.046 626 D HN 0.628 nan 8.370 nan 0.000 0.498 627 T N 0.266 114.837 114.554 0.029 0.000 3.122 627 T HA 0.050 4.405 4.350 0.007 0.000 0.250 627 T C 1.336 176.056 174.700 0.034 0.000 1.067 627 T CA -0.254 61.867 62.100 0.036 0.000 0.966 627 T CB 0.268 69.154 68.868 0.031 0.000 1.002 627 T HN 0.257 nan 8.240 nan 0.000 0.542 628 E N 2.811 123.026 120.200 0.026 0.000 2.031 628 E HA -0.054 4.301 4.350 0.007 0.000 0.193 628 E C 0.548 177.164 176.600 0.028 0.000 0.994 628 E CA 1.145 57.558 56.400 0.022 0.000 0.800 628 E CB -0.027 29.682 29.700 0.016 0.000 0.752 628 E HN 0.458 nan 8.360 nan 0.000 0.447 629 N N 0.586 119.303 118.700 0.029 0.000 2.762 629 N HA 0.186 4.930 4.740 0.007 0.000 0.252 629 N C -1.135 174.395 175.510 0.033 0.000 1.269 629 N CA -0.142 52.926 53.050 0.030 0.000 0.799 629 N CB 0.804 39.305 38.487 0.022 0.000 1.173 629 N HN 0.149 nan 8.380 nan 0.000 0.516 630 M N 0.693 120.318 119.600 0.042 0.000 2.249 630 M HA 0.175 4.660 4.480 0.007 0.000 0.351 630 M C 0.772 177.091 176.300 0.032 0.000 1.180 630 M CA -0.242 55.085 55.300 0.044 0.000 1.127 630 M CB 1.377 34.012 32.600 0.058 0.000 1.546 630 M HN 0.213 nan 8.290 nan 0.000 0.461 631 Q N 2.897 122.711 119.800 0.023 0.000 2.332 631 Q HA 0.308 4.653 4.340 0.007 0.000 0.263 631 Q C -1.595 174.400 176.000 -0.009 0.000 0.979 631 Q CA -0.057 55.748 55.803 0.004 0.000 0.885 631 Q CB 0.661 29.395 28.738 -0.005 0.000 1.218 631 Q HN 0.651 nan 8.270 nan 0.000 0.405 632 L N 4.912 126.125 121.223 -0.017 0.000 2.275 632 L HA 0.426 4.771 4.340 0.007 0.000 0.288 632 L C -0.357 176.474 176.870 -0.064 0.000 1.046 632 L CA -0.735 54.086 54.840 -0.032 0.000 0.805 632 L CB 1.113 43.171 42.059 -0.002 0.000 1.193 632 L HN 0.608 nan 8.230 nan 0.000 0.426 633 I N 2.296 122.806 120.570 -0.099 0.000 2.530 633 I HA 0.784 4.958 4.170 0.007 0.000 0.297 633 I C 0.644 176.684 176.117 -0.129 0.000 1.011 633 I CA -0.122 61.098 61.300 -0.134 0.000 1.107 633 I CB 1.173 39.069 38.000 -0.174 0.000 1.285 633 I HN 0.822 nan 8.210 nan 0.000 0.436 634 G N 5.620 114.325 108.800 -0.158 0.000 2.301 634 G HA2 -0.124 3.841 3.960 0.007 0.000 0.194 634 G HA3 -0.124 3.841 3.960 0.007 0.000 0.194 634 G C -1.526 173.243 174.900 -0.218 0.000 1.266 634 G CA -0.781 44.222 45.100 -0.162 0.000 1.210 634 G HN 0.329 nan 8.290 nan 0.000 0.524 635 Y N 2.870 123.167 120.300 -0.006 0.000 2.350 635 Y HA 0.446 5.000 4.550 0.007 0.000 0.340 635 Y C 1.179 177.085 175.900 0.010 0.000 1.006 635 Y CA -0.423 57.681 58.100 0.006 0.000 1.166 635 Y CB 0.947 39.419 38.460 0.019 0.000 1.168 635 Y HN 0.333 nan 8.280 nan 0.000 0.502 636 E N 1.880 122.149 120.200 0.116 0.000 2.481 636 E HA 0.006 4.360 4.350 0.007 0.000 0.263 636 E C 1.148 177.808 176.600 0.100 0.000 0.992 636 E CA 1.224 57.672 56.400 0.080 0.000 0.938 636 E CB 0.464 30.196 29.700 0.054 0.000 0.933 636 E HN 1.020 nan 8.360 nan 0.000 0.453 637 G N 2.269 111.113 108.800 0.073 0.000 2.205 637 G HA2 -0.338 3.626 3.960 0.007 0.000 0.261 637 G HA3 -0.338 3.626 3.960 0.007 0.000 0.261 637 G C 0.431 175.375 174.900 0.074 0.000 0.980 637 G CA 0.627 45.767 45.100 0.066 0.000 0.632 637 G HN 0.730 nan 8.290 nan 0.000 0.533 638 S N -0.358 115.400 115.700 0.096 0.000 2.617 638 S HA 0.776 5.250 4.470 0.007 0.000 0.269 638 S C 0.152 174.815 174.600 0.105 0.000 1.292 638 S CA 0.527 58.788 58.200 0.102 0.000 1.010 638 S CB 2.048 65.327 63.200 0.132 0.000 0.944 638 S HN 0.838 nan 8.310 nan 0.000 0.536 639 S N 1.011 116.778 115.700 0.112 0.000 2.532 639 S HA 0.578 5.052 4.470 0.007 0.000 0.301 639 S C -1.543 173.174 174.600 0.196 0.000 1.083 639 S CA -0.570 57.705 58.200 0.125 0.000 1.025 639 S CB 0.972 64.220 63.200 0.080 0.000 1.056 639 S HN 0.738 nan 8.310 nan 0.000 0.494 640 Y N 1.263 121.608 120.300 0.075 0.000 2.361 640 Y HA 0.424 4.979 4.550 0.007 0.000 0.337 640 Y C -0.495 175.472 175.900 0.111 0.000 0.965 640 Y CA -0.512 57.647 58.100 0.098 0.000 1.091 640 Y CB 1.359 39.882 38.460 0.104 0.000 1.182 640 Y HN 0.563 nan 8.280 nan 0.000 0.450 641 T N 8.080 122.263 114.554 -0.618 0.000 2.739 641 T HA 0.255 4.609 4.350 0.007 0.000 0.298 641 T C -0.807 173.505 174.700 -0.646 0.000 0.929 641 T CA -0.236 61.617 62.100 -0.412 0.000 1.014 641 T CB -0.137 68.635 68.868 -0.160 0.000 0.914 641 T HN 0.524 nan 8.240 nan 0.000 0.509 642 L N 5.848 126.954 121.223 -0.195 0.000 2.260 642 L HA 0.453 4.798 4.340 0.007 0.000 0.289 642 L C -0.598 176.283 176.870 0.020 0.000 1.057 642 L CA -0.771 54.113 54.840 0.073 0.000 0.811 642 L CB 0.116 42.336 42.059 0.269 0.000 1.184 642 L HN 0.608 nan 8.230 nan 0.000 0.429 643 Y N 4.936 125.159 120.300 -0.128 0.000 2.319 643 Y HA 0.472 5.027 4.550 0.007 0.000 0.328 643 Y C -0.210 175.614 175.900 -0.126 0.000 1.133 643 Y CA 0.025 57.926 58.100 -0.331 0.000 1.265 643 Y CB 0.735 38.936 38.460 -0.431 0.000 1.218 643 Y HN 0.758 nan 8.280 nan 0.000 0.508 644 E N 5.163 125.004 120.200 -0.597 0.000 2.415 644 E HA 0.167 4.521 4.350 0.007 0.000 0.302 644 E C -1.955 174.450 176.600 -0.324 0.000 0.907 644 E CA -0.698 55.593 56.400 -0.181 0.000 0.798 644 E CB 0.876 30.532 29.700 -0.073 0.000 1.315 644 E HN 0.833 nan 8.360 nan 0.000 0.396 645 D N 1.756 122.134 120.400 -0.037 0.000 2.784 645 D HA 0.169 4.813 4.640 0.007 0.000 0.256 645 D C 0.708 177.030 176.300 0.037 0.000 1.129 645 D CA -0.339 53.658 54.000 -0.004 0.000 1.102 645 D CB 0.054 40.928 40.800 0.124 0.000 1.330 645 D HN 0.357 nan 8.370 nan 0.000 0.626 646 D N -1.911 118.519 120.400 0.049 0.000 2.347 646 D HA 0.121 4.766 4.640 0.007 0.000 0.215 646 D C 1.620 177.903 176.300 -0.028 0.000 0.976 646 D CA 0.907 54.915 54.000 0.013 0.000 0.884 646 D CB -0.435 40.395 40.800 0.049 0.000 0.915 646 D HN 0.848 nan 8.370 nan 0.000 0.526 647 G N 0.087 108.899 108.800 0.020 0.000 2.162 647 G HA2 -0.302 3.662 3.960 0.007 0.000 0.260 647 G HA3 -0.302 3.662 3.960 0.007 0.000 0.260 647 G C 0.821 175.679 174.900 -0.070 0.000 0.976 647 G CA 0.664 45.740 45.100 -0.040 0.000 0.655 647 G HN 0.483 nan 8.290 nan 0.000 0.533 648 I N -1.594 118.907 120.570 -0.114 0.000 4.046 648 I HA 0.269 4.443 4.170 0.007 0.000 0.285 648 I C 1.419 177.279 176.117 -0.429 0.000 1.183 648 I CA -0.110 61.005 61.300 -0.309 0.000 1.337 648 I CB 0.180 37.902 38.000 -0.464 0.000 1.478 648 I HN 0.212 nan 8.210 nan 0.000 0.452 649 H N 0.401 119.443 119.070 -0.047 0.000 2.889 649 H HA 0.364 4.924 4.556 0.007 0.000 0.279 649 H C -0.143 175.108 175.328 -0.128 0.000 1.553 649 H CA -0.568 55.430 56.048 -0.085 0.000 1.593 649 H CB 0.662 30.372 29.762 -0.086 0.000 1.718 649 H HN -0.177 nan 8.280 nan 0.000 0.901 650 K N 0.405 120.725 120.400 -0.134 0.000 2.726 650 K HA 0.078 4.403 4.320 0.007 0.000 0.209 650 K C -0.591 175.506 176.600 -0.837 0.000 1.082 650 K CA -0.014 55.839 56.287 -0.724 0.000 1.081 650 K CB 0.481 32.643 32.500 -0.563 0.000 0.830 650 K HN 0.385 nan 8.250 nan 0.000 0.470 651 D N 0.469 120.674 120.400 -0.325 0.000 2.801 651 D HA -0.012 4.632 4.640 0.007 0.000 0.232 651 D C 0.415 176.730 176.300 0.026 0.000 1.128 651 D CA -0.033 53.882 54.000 -0.142 0.000 1.003 651 D CB 0.103 40.877 40.800 -0.042 0.000 1.110 651 D HN 0.119 nan 8.370 nan 0.000 0.477 652 Y N -0.080 120.291 120.300 0.118 0.000 2.263 652 Y HA -0.001 4.553 4.550 0.007 0.000 0.292 652 Y C 1.638 177.665 175.900 0.211 0.000 1.130 652 Y CA 0.529 58.741 58.100 0.187 0.000 1.179 652 Y CB -0.282 38.250 38.460 0.119 0.000 0.998 652 Y HN 0.199 nan 8.280 nan 0.000 0.532 653 D N -0.135 120.431 120.400 0.277 0.000 2.319 653 D HA 0.045 4.690 4.640 0.007 0.000 0.230 653 D C 0.240 176.641 176.300 0.169 0.000 1.094 653 D CA 0.241 54.372 54.000 0.219 0.000 0.856 653 D CB -0.173 40.709 40.800 0.136 0.000 0.915 653 D HN -0.008 nan 8.370 nan 0.000 0.517 654 K N 0.687 121.178 120.400 0.153 0.000 2.298 654 K HA 0.065 4.389 4.320 0.007 0.000 0.280 654 K C 1.195 177.891 176.600 0.160 0.000 1.032 654 K CA -0.243 56.105 56.287 0.102 0.000 0.958 654 K CB 0.819 33.346 32.500 0.045 0.000 0.978 654 K HN -0.190 nan 8.250 nan 0.000 0.472 655 K N 1.658 122.127 120.400 0.115 0.000 2.283 655 K HA -0.092 4.232 4.320 0.007 0.000 0.202 655 K C 0.702 177.383 176.600 0.135 0.000 1.048 655 K CA 1.309 57.674 56.287 0.131 0.000 0.948 655 K CB -0.037 32.490 32.500 0.046 0.000 0.742 655 K HN 0.543 nan 8.250 nan 0.000 0.458 656 E N 0.682 120.919 120.200 0.062 0.000 2.478 656 E HA -0.019 4.336 4.350 0.007 0.000 0.198 656 E C 0.854 177.423 176.600 -0.053 0.000 1.046 656 E CA 0.332 56.740 56.400 0.013 0.000 0.870 656 E CB -0.109 29.586 29.700 -0.008 0.000 0.818 656 E HN 0.324 nan 8.360 nan 0.000 0.527 657 N N -0.385 118.259 118.700 -0.093 0.000 2.457 657 N HA -0.054 4.690 4.740 0.007 0.000 0.180 657 N C -0.630 174.505 175.510 -0.625 0.000 1.050 657 N CA 0.640 53.401 53.050 -0.481 0.000 0.906 657 N CB 0.251 38.272 38.487 -0.777 0.000 0.968 657 N HN 0.202 nan 8.380 nan 0.000 0.445 658 Y N 0.030 120.235 120.300 -0.158 0.000 2.352 658 Y HA 0.443 4.997 4.550 0.007 0.000 0.339 658 Y C 0.465 176.331 175.900 -0.057 0.000 0.992 658 Y CA -1.033 57.015 58.100 -0.087 0.000 1.100 658 Y CB 1.544 39.981 38.460 -0.037 0.000 1.192 658 Y HN -0.272 nan 8.280 nan 0.000 0.458 659 R N 2.299 122.844 120.500 0.075 0.000 2.514 659 R HA 0.636 4.981 4.340 0.007 0.000 0.296 659 R C -2.165 174.170 176.300 0.059 0.000 1.012 659 R CA -0.630 55.504 56.100 0.056 0.000 0.897 659 R CB 1.257 31.577 30.300 0.033 0.000 1.184 659 R HN 0.582 nan 8.270 nan 0.000 0.440 660 V N 6.638 126.584 119.914 0.053 0.000 2.455 660 V HA 0.277 4.402 4.120 0.007 0.000 0.273 660 V C 0.125 176.261 176.094 0.071 0.000 1.045 660 V CA -0.302 62.027 62.300 0.047 0.000 0.976 660 V CB 0.958 32.801 31.823 0.034 0.000 0.993 660 V HN 0.603 nan 8.190 nan 0.000 0.475 661 L N 5.192 126.480 121.223 0.109 0.000 2.325 661 L HA 0.781 5.125 4.340 0.007 0.000 0.278 661 L C 0.142 177.083 176.870 0.119 0.000 1.023 661 L CA -0.458 54.455 54.840 0.123 0.000 0.811 661 L CB 2.061 44.223 42.059 0.172 0.000 1.249 661 L HN 0.704 nan 8.230 nan 0.000 0.431 662 T N -1.262 113.345 114.554 0.088 0.000 2.881 662 T HA 0.410 4.764 4.350 0.007 0.000 0.290 662 T C -0.518 174.220 174.700 0.063 0.000 1.000 662 T CA -0.953 61.193 62.100 0.078 0.000 0.978 662 T CB 2.447 71.351 68.868 0.060 0.000 0.997 662 T HN 0.598 nan 8.240 nan 0.000 0.443 663 K N 0.000 120.438 120.400 0.063 0.000 2.780 663 K HA 0.000 4.324 4.320 0.007 0.000 0.191 663 K CA 0.000 56.313 56.287 0.043 0.000 0.838 663 K CB 0.000 32.522 32.500 0.037 0.000 1.064 663 K HN 0.000 nan 8.250 nan 0.000 0.543