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 3n04_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXIRKYRYGA PFDTEALTEK IETAEEAFPY GEISQKEGFA FTYIXDEDDI DATA SEQUENCE VYGLGESNRG INKRGYCYIS NCTDDPIHTE DKRSLYGAHN FIIVSGKTTF DATA SEQUENCE GLFFDYPSKL TFDIGYTRXD TLKVSCENAD LDIYVIEGEN AYDIVKQFRR DATA SEQUENCE VIGRSYIPPK FAFGFGQSRW GYTTKEDFRA VAKGYRENHI PIDXIYXDID DATA SEQUENCE YXQDFKDFTV NEKNFPDFPE FVKEXKDQEL RLIPIIDAGV KVEKGYEVYE DATA SEQUENCE EGVKNNYFCK REDGSDFVAA VWPGDTHFPD XLNPEARKWF GDKYRFLIDQ DATA SEQUENCE GIEGFWNDXN EPAIFYSSEG LAEAKEFAGE FAKDTEGKIH PWAXQAKXKD DATA SEQUENCE IVNSPEDYKR FYHNVNGKKI RHDKVHNLFG YNXTRAAGEA FERIDPEKRF DATA SEQUENCE LXFSRSSYIG XHRYGGIWXG DNKSWWSHIL LNLKXLPSLN XCGFXYTGAD DATA SEQUENCE LGGFGDDTTR DLLLRFLALG VFTPLXRDHA AEGTREQECY QFENIEDFRS DATA SEQUENCE VINARYRLVP YLYSEYXKAA LNDDXYFKPL GFVYPDDKXA IRVEDQLXLG DATA SEQUENCE NEIXIAPVYE QNARGRYVYL PEEXKFIKFX PDGSISEEVL EKGVHYVDVA DATA SEQUENCE LNEVPLFIRS GKCIPVAEAA ECVKDIDTEN XQLIGYEGSS 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 0.000 177.595 177.584 0.018 0.000 1.274 0 A CA 0.000 52.040 52.037 0.005 0.000 0.836 0 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 3 R N 3.581 124.144 120.500 0.105 0.000 2.803 3 R HA 0.646 4.984 4.340 -0.003 0.000 0.276 3 R C -0.920 175.356 176.300 -0.041 0.000 0.978 3 R CA -1.073 55.011 56.100 -0.026 0.000 0.939 3 R CB 3.020 33.269 30.300 -0.085 0.000 1.179 3 R HN 0.434 nan 8.270 nan 0.000 0.472 4 K N 2.609 122.847 120.400 -0.270 0.000 2.450 4 K HA 0.274 4.592 4.320 -0.003 0.000 0.257 4 K C -1.542 174.773 176.600 -0.475 0.000 0.953 4 K CA -0.487 55.556 56.287 -0.407 0.000 0.844 4 K CB 0.887 33.097 32.500 -0.484 0.000 1.103 4 K HN 0.501 nan 8.250 nan 0.000 0.429 5 Y N 2.682 122.877 120.300 -0.176 0.000 2.326 5 Y HA 0.319 4.866 4.550 -0.004 0.000 0.337 5 Y C 0.316 176.033 175.900 -0.304 0.000 1.023 5 Y CA -0.668 57.339 58.100 -0.155 0.000 1.143 5 Y CB 1.397 39.941 38.460 0.140 0.000 1.183 5 Y HN 0.466 nan 8.280 nan 0.000 0.485 6 R N 3.054 123.350 120.500 -0.340 0.000 2.393 6 R HA 0.504 4.842 4.340 -0.003 0.000 0.310 6 R C -2.064 173.908 176.300 -0.547 0.000 0.968 6 R CA -0.556 55.361 56.100 -0.307 0.000 0.867 6 R CB 0.693 30.884 30.300 -0.181 0.000 1.124 6 R HN 0.655 nan 8.270 nan 0.000 0.450 7 Y N 3.347 123.653 120.300 0.009 0.000 2.376 7 Y HA 0.475 5.023 4.550 -0.004 0.000 0.340 7 Y C 1.115 177.027 175.900 0.019 0.000 0.965 7 Y CA 0.253 58.366 58.100 0.020 0.000 1.078 7 Y CB 2.235 40.688 38.460 -0.012 0.000 1.193 7 Y HN 1.009 nan 8.280 nan 0.000 0.452 8 G N 1.775 110.672 108.800 0.162 0.000 2.596 8 G HA2 -0.099 3.858 3.960 -0.003 0.000 0.295 8 G HA3 -0.099 3.858 3.960 -0.003 0.000 0.295 8 G C -0.292 174.658 174.900 0.083 0.000 1.240 8 G CA 0.026 45.197 45.100 0.117 0.000 0.985 8 G HN 1.385 nan 8.290 nan 0.000 0.555 9 A N 1.129 124.004 122.820 0.092 0.000 2.842 9 A HA 0.746 5.064 4.320 -0.003 0.000 0.339 9 A C -2.159 175.488 177.584 0.106 0.000 1.177 9 A CA -0.594 51.490 52.037 0.079 0.000 0.797 9 A CB 1.001 20.043 19.000 0.071 0.000 1.094 9 A HN 0.527 nan 8.150 nan 0.000 0.474 10 P HA 0.193 nan 4.420 nan 0.000 0.271 10 P C -0.285 177.110 177.300 0.158 0.000 1.218 10 P CA -0.082 63.111 63.100 0.156 0.000 0.780 10 P CB 0.302 32.087 31.700 0.142 0.000 0.901 11 F N 2.100 122.082 119.950 0.054 0.000 2.484 11 F HA 0.044 4.569 4.527 -0.004 0.000 0.360 11 F C 0.951 176.783 175.800 0.055 0.000 1.101 11 F CA 0.089 58.105 58.000 0.026 0.000 1.251 11 F CB 0.294 39.277 39.000 -0.029 0.000 1.132 11 F HN 0.247 nan 8.300 nan 0.000 0.570 12 D N 4.393 124.468 120.400 -0.542 0.000 2.383 12 D HA -0.018 4.620 4.640 -0.003 0.000 0.245 12 D C 1.128 177.373 176.300 -0.091 0.000 1.263 12 D CA 0.383 54.222 54.000 -0.269 0.000 0.936 12 D CB 0.931 41.529 40.800 -0.336 0.000 1.053 12 D HN 0.780 nan 8.370 nan 0.000 0.507 13 T N 0.246 114.935 114.554 0.225 0.000 3.067 13 T HA -0.041 4.307 4.350 -0.003 0.000 0.261 13 T C 0.930 175.870 174.700 0.399 0.000 1.110 13 T CA 0.101 62.422 62.100 0.367 0.000 1.113 13 T CB 0.125 69.269 68.868 0.461 0.000 0.917 13 T HN 0.485 nan 8.240 nan 0.000 0.499 14 E N -0.271 120.112 120.200 0.304 0.000 3.170 14 E HA -0.259 4.089 4.350 -0.003 0.000 0.284 14 E C 1.263 178.082 176.600 0.366 0.000 0.967 14 E CA 0.537 57.115 56.400 0.296 0.000 0.919 14 E CB -1.709 28.154 29.700 0.272 0.000 1.469 14 E HN 0.703 nan 8.360 nan 0.000 0.444 15 A N -0.548 122.532 122.820 0.433 0.000 1.892 15 A HA -0.052 4.266 4.320 -0.003 0.000 0.218 15 A C 0.952 178.583 177.584 0.077 0.000 1.188 15 A CA 1.265 53.497 52.037 0.325 0.000 0.631 15 A CB 0.006 19.320 19.000 0.523 0.000 0.822 15 A HN 0.168 nan 8.150 nan 0.000 0.447 16 L N -0.463 120.793 121.223 0.055 0.000 2.334 16 L HA 0.292 4.630 4.340 -0.003 0.000 0.277 16 L C 1.705 178.557 176.870 -0.029 0.000 1.075 16 L CA 0.802 55.584 54.840 -0.097 0.000 0.804 16 L CB 1.659 43.632 42.059 -0.142 0.000 1.174 16 L HN 0.396 nan 8.230 nan 0.000 0.438 17 T N -2.260 112.245 114.554 -0.082 0.000 3.037 17 T HA 0.109 4.457 4.350 -0.003 0.000 0.251 17 T C 0.562 175.238 174.700 -0.040 0.000 1.079 17 T CA -0.098 61.975 62.100 -0.045 0.000 1.067 17 T CB -0.007 68.822 68.868 -0.064 0.000 0.948 17 T HN 0.487 nan 8.240 nan 0.000 0.496 18 E N 1.408 121.568 120.200 -0.067 0.000 2.216 18 E HA 0.304 4.652 4.350 -0.003 0.000 0.279 18 E C -0.844 175.759 176.600 0.005 0.000 0.997 18 E CA -0.740 55.635 56.400 -0.042 0.000 0.817 18 E CB 0.776 30.434 29.700 -0.070 0.000 1.096 18 E HN 0.248 nan 8.360 nan 0.000 0.393 19 K N 4.321 124.734 120.400 0.022 0.000 2.276 19 K HA 0.270 4.587 4.320 -0.003 0.000 0.283 19 K C -0.368 176.270 176.600 0.064 0.000 1.044 19 K CA -0.352 55.966 56.287 0.051 0.000 0.944 19 K CB 0.735 33.255 32.500 0.032 0.000 1.012 19 K HN 0.431 nan 8.250 nan 0.000 0.472 20 I N 3.113 123.752 120.570 0.115 0.000 2.465 20 I HA 0.100 4.268 4.170 -0.003 0.000 0.291 20 I C 0.625 176.768 176.117 0.044 0.000 1.014 20 I CA -0.862 60.502 61.300 0.108 0.000 1.093 20 I CB 1.562 39.704 38.000 0.237 0.000 1.267 20 I HN 0.730 nan 8.210 nan 0.000 0.431 21 E N 4.089 124.286 120.200 -0.004 0.000 2.404 21 E HA 0.161 4.509 4.350 -0.003 0.000 0.261 21 E C -0.712 175.827 176.600 -0.101 0.000 1.074 21 E CA -0.359 56.015 56.400 -0.044 0.000 0.917 21 E CB 0.580 30.251 29.700 -0.049 0.000 0.965 21 E HN 0.466 nan 8.360 nan 0.000 0.433 22 T N 1.590 116.072 114.554 -0.120 0.000 2.834 22 T HA 0.337 4.685 4.350 -0.003 0.000 0.298 22 T C -0.033 174.524 174.700 -0.238 0.000 0.966 22 T CA -0.114 61.873 62.100 -0.189 0.000 1.141 22 T CB 0.849 69.628 68.868 -0.147 0.000 0.905 22 T HN 0.593 nan 8.240 nan 0.000 0.535 23 A N 3.076 125.652 122.820 -0.407 0.000 2.354 23 A HA 0.419 4.737 4.320 -0.003 0.000 0.269 23 A C 0.990 178.391 177.584 -0.306 0.000 1.109 23 A CA -0.494 51.268 52.037 -0.458 0.000 0.800 23 A CB 0.308 18.755 19.000 -0.923 0.000 1.045 23 A HN 0.787 nan 8.150 nan 0.000 0.489 24 E N 0.628 120.737 120.200 -0.153 0.000 2.526 24 E HA 0.036 4.383 4.350 -0.003 0.000 0.208 24 E C 0.368 176.982 176.600 0.022 0.000 0.997 24 E CA 0.157 56.524 56.400 -0.054 0.000 0.961 24 E CB 0.351 30.024 29.700 -0.045 0.000 1.030 24 E HN 0.941 nan 8.360 nan 0.000 0.483 25 E N 0.302 120.527 120.200 0.042 0.000 2.351 25 E HA 0.511 4.859 4.350 -0.003 0.000 0.255 25 E C 0.041 176.767 176.600 0.210 0.000 1.188 25 E CA -0.652 55.804 56.400 0.094 0.000 0.940 25 E CB 0.895 30.629 29.700 0.057 0.000 1.094 25 E HN -0.115 nan 8.360 nan 0.000 0.474 26 A N 1.188 124.090 122.820 0.137 0.000 2.561 26 A HA 0.013 4.331 4.320 -0.003 0.000 0.234 26 A C -0.376 177.276 177.584 0.113 0.000 1.055 26 A CA -0.210 51.906 52.037 0.132 0.000 0.756 26 A CB -0.368 18.666 19.000 0.057 0.000 0.986 26 A HN 0.550 nan 8.150 nan 0.000 0.505 27 F N 4.592 124.479 119.950 -0.105 0.000 2.578 27 F HA 0.275 4.800 4.527 -0.004 0.000 0.381 27 F C -0.774 174.850 175.800 -0.293 0.000 1.069 27 F CA -1.158 56.579 58.000 -0.438 0.000 1.231 27 F CB 0.944 39.746 39.000 -0.331 0.000 1.086 27 F HN 0.490 nan 8.300 nan 0.000 0.564 28 P HA -0.040 nan 4.420 nan 0.000 0.235 28 P C -1.092 175.668 177.300 -0.900 0.000 1.177 28 P CA 1.057 63.675 63.100 -0.802 0.000 0.785 28 P CB 0.277 31.375 31.700 -1.003 0.000 0.885 29 Y N -0.618 119.550 120.300 -0.220 0.000 2.477 29 Y HA 0.507 5.055 4.550 -0.003 0.000 0.347 29 Y C 1.351 177.555 175.900 0.507 0.000 0.981 29 Y CA -0.153 57.954 58.100 0.012 0.000 1.033 29 Y CB 1.545 39.648 38.460 -0.595 0.000 1.245 29 Y HN 0.118 nan 8.280 nan 0.000 0.455 30 G N 2.241 111.434 108.800 0.655 0.000 2.575 30 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.267 30 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.267 30 G C -0.758 174.297 174.900 0.259 0.000 1.264 30 G CA -0.174 45.197 45.100 0.452 0.000 0.935 30 G HN 0.646 nan 8.290 nan 0.000 0.568 31 E N -0.648 119.591 120.200 0.065 0.000 2.272 31 E HA 0.557 4.905 4.350 -0.003 0.000 0.269 31 E C -0.545 175.998 176.600 -0.096 0.000 0.877 31 E CA -0.955 55.441 56.400 -0.006 0.000 0.755 31 E CB 1.966 31.622 29.700 -0.074 0.000 1.192 31 E HN 0.381 nan 8.360 nan 0.000 0.422 32 I N 1.813 122.303 120.570 -0.133 0.000 2.377 32 I HA 0.296 4.464 4.170 -0.003 0.000 0.293 32 I C -0.133 175.802 176.117 -0.304 0.000 0.987 32 I CA -0.347 60.760 61.300 -0.322 0.000 1.185 32 I CB 1.475 39.270 38.000 -0.343 0.000 1.341 32 I HN 0.355 nan 8.210 nan 0.000 0.455 33 S N 4.947 120.379 115.700 -0.446 0.000 2.502 33 S HA 0.424 4.892 4.470 -0.003 0.000 0.304 33 S C 0.036 174.432 174.600 -0.341 0.000 1.097 33 S CA -0.436 57.578 58.200 -0.310 0.000 1.045 33 S CB 1.279 64.328 63.200 -0.252 0.000 1.019 33 S HN 0.632 nan 8.310 nan 0.000 0.481 34 Q N 2.570 122.273 119.800 -0.162 0.000 2.172 34 Q HA 0.170 4.508 4.340 -0.003 0.000 0.217 34 Q C 1.041 177.017 176.000 -0.041 0.000 0.832 34 Q CA -0.284 55.480 55.803 -0.066 0.000 1.010 34 Q CB 0.570 29.326 28.738 0.031 0.000 1.133 34 Q HN 0.627 nan 8.270 nan 0.000 0.489 35 K N 2.373 122.729 120.400 -0.073 0.000 1.985 35 K HA -0.140 4.178 4.320 -0.003 0.000 0.210 35 K C 0.886 177.463 176.600 -0.037 0.000 1.047 35 K CA 1.378 57.635 56.287 -0.050 0.000 0.932 35 K CB 0.375 32.838 32.500 -0.063 0.000 0.716 35 K HN 0.092 nan 8.250 nan 0.000 0.439 36 E N -0.103 120.066 120.200 -0.052 0.000 3.568 36 E HA 0.291 4.639 4.350 -0.003 0.000 0.213 36 E C 0.266 176.849 176.600 -0.028 0.000 1.197 36 E CA -0.090 56.289 56.400 -0.035 0.000 1.126 36 E CB 0.285 29.961 29.700 -0.039 0.000 1.285 36 E HN 0.448 nan 8.360 nan 0.000 0.418 37 G N 1.838 110.635 108.800 -0.004 0.000 2.603 37 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.245 37 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.245 37 G C -0.927 173.999 174.900 0.043 0.000 1.195 37 G CA -0.208 44.905 45.100 0.022 0.000 0.953 37 G HN 0.477 nan 8.290 nan 0.000 0.566 38 F N 1.544 121.402 119.950 -0.153 0.000 2.569 38 F HA 0.780 5.305 4.527 -0.003 0.000 0.312 38 F C -0.111 175.565 175.800 -0.208 0.000 1.109 38 F CA 0.225 58.101 58.000 -0.207 0.000 0.919 38 F CB 1.992 40.828 39.000 -0.273 0.000 1.211 38 F HN 1.500 nan 8.300 nan 0.000 0.446 39 A N 5.425 127.602 122.820 -1.071 0.000 2.459 39 A HA 0.642 4.960 4.320 -0.003 0.000 0.296 39 A C -2.333 174.749 177.584 -0.836 0.000 1.039 39 A CA -0.483 51.110 52.037 -0.740 0.000 0.698 39 A CB 0.827 19.596 19.000 -0.386 0.000 1.261 39 A HN 0.821 nan 8.150 nan 0.000 0.405 40 F N 2.291 121.902 119.950 -0.566 0.000 2.427 40 F HA 0.742 5.267 4.527 -0.003 0.000 0.346 40 F C -0.306 175.438 175.800 -0.094 0.000 1.120 40 F CA -0.013 57.818 58.000 -0.283 0.000 1.033 40 F CB 1.896 40.918 39.000 0.036 0.000 1.126 40 F HN 0.421 nan 8.300 nan 0.000 0.462 41 T N 6.691 120.748 114.554 -0.828 0.000 2.841 41 T HA 0.346 4.694 4.350 -0.003 0.000 0.285 41 T C -1.983 172.343 174.700 -0.623 0.000 0.991 41 T CA -0.434 61.303 62.100 -0.605 0.000 0.966 41 T CB 0.919 69.602 68.868 -0.308 0.000 0.962 41 T HN 0.595 nan 8.240 nan 0.000 0.438 42 Y N 4.097 124.066 120.300 -0.553 0.000 2.421 42 Y HA 0.571 5.119 4.550 -0.003 0.000 0.339 42 Y C -1.043 174.819 175.900 -0.064 0.000 0.996 42 Y CA -1.235 56.721 58.100 -0.241 0.000 1.046 42 Y CB 0.758 39.193 38.460 -0.043 0.000 1.226 42 Y HN 0.435 nan 8.280 nan 0.000 0.445 46 E N 0.524 120.727 120.200 0.005 0.000 2.160 46 E HA -0.205 4.143 4.350 -0.003 0.000 0.195 46 E C 0.220 176.820 176.600 -0.000 0.000 0.991 46 E CA 1.290 57.690 56.400 -0.000 0.000 0.810 46 E CB 0.170 29.867 29.700 -0.005 0.000 0.742 46 E HN 0.401 nan 8.360 nan 0.000 0.466 47 D N 0.812 121.215 120.400 0.005 0.000 2.340 47 D HA -0.008 4.630 4.640 -0.003 0.000 0.220 47 D C -0.307 175.991 176.300 -0.003 0.000 1.039 47 D CA 0.189 54.190 54.000 0.000 0.000 0.866 47 D CB -0.112 40.692 40.800 0.006 0.000 0.913 47 D HN 0.103 nan 8.370 nan 0.000 0.523 48 D N 0.679 121.083 120.400 0.007 0.000 2.472 48 D HA 0.094 4.732 4.640 -0.003 0.000 0.237 48 D C 0.618 176.884 176.300 -0.057 0.000 1.141 48 D CA 0.438 54.436 54.000 -0.004 0.000 0.875 48 D CB 1.258 42.082 40.800 0.041 0.000 1.192 48 D HN 0.090 nan 8.370 nan 0.000 0.450 49 I N 1.270 121.767 120.570 -0.122 0.000 2.493 49 I HA 0.247 4.415 4.170 -0.003 0.000 0.298 49 I C -0.308 175.614 176.117 -0.325 0.000 0.998 49 I CA -1.057 60.084 61.300 -0.265 0.000 1.137 49 I CB 2.010 39.763 38.000 -0.412 0.000 1.310 49 I HN -0.081 nan 8.210 nan 0.000 0.445 50 V N 6.171 125.885 119.914 -0.333 0.000 2.357 50 V HA 0.341 4.459 4.120 -0.003 0.000 0.284 50 V C -0.760 175.123 176.094 -0.352 0.000 1.018 50 V CA -0.579 61.558 62.300 -0.272 0.000 0.841 50 V CB 0.908 32.656 31.823 -0.126 0.000 0.991 50 V HN 0.403 nan 8.190 nan 0.000 0.437 51 Y N 2.657 122.870 120.300 -0.145 0.000 2.403 51 Y HA 0.876 5.424 4.550 -0.003 0.000 0.323 51 Y C 0.966 176.704 175.900 -0.269 0.000 1.226 51 Y CA 0.678 58.684 58.100 -0.157 0.000 1.235 51 Y CB 1.870 40.299 38.460 -0.052 0.000 1.248 51 Y HN 0.920 nan 8.280 nan 0.000 0.489 52 G N -0.370 108.389 108.800 -0.069 0.000 2.306 52 G HA2 -0.025 3.933 3.960 -0.003 0.000 0.262 52 G HA3 -0.025 3.933 3.960 -0.003 0.000 0.262 52 G C -0.435 174.342 174.900 -0.204 0.000 1.263 52 G CA -0.473 44.507 45.100 -0.199 0.000 1.088 52 G HN 0.889 nan 8.290 nan 0.000 0.489 53 L N -0.060 121.039 121.223 -0.206 0.000 4.759 53 L HA -0.218 4.120 4.340 -0.003 0.000 0.419 53 L C 2.397 179.262 176.870 -0.009 0.000 1.093 53 L CA 1.389 56.096 54.840 -0.221 0.000 1.037 53 L CB -1.704 40.045 42.059 -0.516 0.000 2.095 53 L HN 2.888 nan 8.230 nan 0.000 0.739 54 G N 0.744 109.608 108.800 0.106 0.000 2.700 54 G HA2 -0.435 3.523 3.960 -0.003 0.000 0.350 54 G HA3 -0.435 3.523 3.960 -0.003 0.000 0.350 54 G C 0.232 175.247 174.900 0.191 0.000 1.250 54 G CA 0.879 46.122 45.100 0.239 0.000 0.978 54 G HN 0.625 nan 8.290 nan 0.000 0.551 55 E N 1.696 122.094 120.200 0.329 0.000 1.774 55 E HA 0.432 4.780 4.350 -0.003 0.000 0.265 55 E C 0.333 176.937 176.600 0.006 0.000 1.207 55 E CA 0.399 56.862 56.400 0.105 0.000 1.054 55 E CB -0.509 29.245 29.700 0.090 0.000 1.074 55 E HN 0.706 nan 8.360 nan 0.000 0.433 56 S N 3.019 118.721 115.700 0.003 0.000 2.627 56 S HA 0.372 4.840 4.470 -0.003 0.000 0.283 56 S C -0.265 174.376 174.600 0.070 0.000 1.127 56 S CA -1.180 57.035 58.200 0.024 0.000 0.863 56 S CB 1.374 64.534 63.200 -0.066 0.000 1.121 56 S HN 0.340 nan 8.310 nan 0.000 0.479 57 N N 1.074 119.887 118.700 0.187 0.000 2.340 57 N HA 0.340 5.078 4.740 -0.003 0.000 0.236 57 N C 0.691 176.321 175.510 0.199 0.000 1.296 57 N CA 0.423 53.571 53.050 0.162 0.000 0.896 57 N CB -0.220 38.375 38.487 0.180 0.000 1.127 57 N HN 0.809 nan 8.380 nan 0.000 0.442 58 R N -1.526 119.003 120.500 0.049 0.000 4.005 58 R HA -0.171 4.166 4.340 -0.003 0.000 0.382 58 R C 0.470 176.766 176.300 -0.007 0.000 0.241 58 R CA 1.104 57.209 56.100 0.008 0.000 1.232 58 R CB -1.761 28.565 30.300 0.043 0.000 1.072 58 R HN 0.674 nan 8.270 nan 0.000 0.528 59 G N -0.596 108.203 108.800 -0.001 0.000 2.568 59 G HA2 0.552 4.510 3.960 -0.003 0.000 0.293 59 G HA3 0.552 4.510 3.960 -0.003 0.000 0.293 59 G C 1.103 175.974 174.900 -0.048 0.000 1.347 59 G CA -0.228 44.847 45.100 -0.042 0.000 1.039 59 G HN 0.444 nan 8.290 nan 0.000 0.523 60 I N -0.268 120.269 120.570 -0.055 0.000 2.163 60 I HA -0.107 4.061 4.170 -0.003 0.000 0.240 60 I C 1.034 177.109 176.117 -0.070 0.000 1.081 60 I CA 0.634 61.914 61.300 -0.034 0.000 1.353 60 I CB -0.165 37.832 38.000 -0.004 0.000 1.054 60 I HN 0.259 nan 8.210 nan 0.000 0.407 61 N N 2.243 120.870 118.700 -0.122 0.000 2.416 61 N HA -0.036 4.702 4.740 -0.003 0.000 0.265 61 N C 0.614 176.068 175.510 -0.094 0.000 1.195 61 N CA 0.304 53.238 53.050 -0.193 0.000 0.943 61 N CB 0.687 39.073 38.487 -0.168 0.000 1.115 61 N HN 0.024 nan 8.380 nan 0.000 0.481 62 K N 2.649 122.984 120.400 -0.108 0.000 2.432 62 K HA 0.054 4.372 4.320 -0.003 0.000 0.196 62 K C 0.341 177.042 176.600 0.168 0.000 1.038 62 K CA 0.254 56.534 56.287 -0.012 0.000 0.986 62 K CB 0.013 32.371 32.500 -0.237 0.000 0.782 62 K HN 0.507 nan 8.250 nan 0.000 0.485 63 R N 0.379 120.924 120.500 0.074 0.000 2.638 63 R HA 0.049 4.387 4.340 -0.003 0.000 0.268 63 R C 0.898 177.292 176.300 0.157 0.000 1.006 63 R CA 1.136 57.304 56.100 0.113 0.000 1.088 63 R CB -0.117 30.207 30.300 0.040 0.000 0.950 63 R HN 0.434 nan 8.270 nan 0.000 0.419 64 G N 0.593 109.504 108.800 0.186 0.000 2.131 64 G HA2 -0.278 3.679 3.960 -0.003 0.000 0.223 64 G HA3 -0.278 3.679 3.960 -0.003 0.000 0.223 64 G C -0.827 174.268 174.900 0.325 0.000 0.990 64 G CA -0.001 45.211 45.100 0.188 0.000 0.671 64 G HN 0.575 nan 8.290 nan 0.000 0.521 65 Y N -1.305 119.069 120.300 0.123 0.000 2.744 65 Y HA 0.669 5.217 4.550 -0.004 0.000 0.330 65 Y C -0.537 175.179 175.900 -0.306 0.000 1.263 65 Y CA -1.196 56.879 58.100 -0.042 0.000 1.065 65 Y CB 1.247 39.523 38.460 -0.306 0.000 1.306 65 Y HN 0.643 nan 8.280 nan 0.000 0.459 66 C N 2.827 121.329 119.300 -1.331 0.000 2.408 66 C HA 0.817 5.275 4.460 -0.003 0.000 0.321 66 C C -1.818 172.508 174.990 -1.107 0.000 1.245 66 C CA -0.515 57.813 59.018 -1.150 0.000 1.523 66 C CB -1.027 25.744 27.740 -1.615 0.000 2.178 66 C HN 0.578 nan 8.230 nan 0.000 0.488 67 Y N 5.390 125.569 120.300 -0.201 0.000 2.391 67 Y HA 0.684 5.232 4.550 -0.003 0.000 0.341 67 Y C 0.216 176.140 175.900 0.041 0.000 0.965 67 Y CA -0.901 57.165 58.100 -0.057 0.000 1.067 67 Y CB 1.102 39.560 38.460 -0.003 0.000 1.199 67 Y HN 0.443 nan 8.280 nan 0.000 0.450 68 I N 2.301 122.958 120.570 0.146 0.000 2.389 68 I HA 0.274 4.442 4.170 -0.003 0.000 0.288 68 I C -0.430 175.793 176.117 0.177 0.000 0.999 68 I CA -0.687 60.698 61.300 0.141 0.000 1.129 68 I CB 1.746 39.763 38.000 0.029 0.000 1.288 68 I HN 0.566 nan 8.210 nan 0.000 0.444 69 S N 5.414 121.267 115.700 0.254 0.000 2.414 69 S HA 0.199 4.667 4.470 -0.003 0.000 0.290 69 S C -0.045 174.663 174.600 0.180 0.000 1.160 69 S CA -0.078 58.261 58.200 0.231 0.000 1.069 69 S CB -0.438 62.970 63.200 0.346 0.000 1.012 69 S HN 0.608 nan 8.310 nan 0.000 0.510 70 N N 2.513 121.296 118.700 0.140 0.000 3.151 70 N HA 0.063 4.801 4.740 -0.003 0.000 0.219 70 N C -1.262 174.336 175.510 0.148 0.000 1.434 70 N CA -0.442 52.689 53.050 0.136 0.000 0.767 70 N CB -0.064 38.460 38.487 0.062 0.000 1.564 70 N HN 0.442 nan 8.380 nan 0.000 0.612 71 C N 1.823 121.241 119.300 0.197 0.000 2.531 71 C HA 0.406 4.864 4.460 -0.003 0.000 0.401 71 C C 0.967 176.101 174.990 0.241 0.000 1.473 71 C CA 0.199 59.319 59.018 0.169 0.000 1.472 71 C CB -1.844 25.935 27.740 0.066 0.000 2.429 71 C HN 0.571 nan 8.230 nan 0.000 0.620 72 T N 1.569 116.211 114.554 0.146 0.000 2.923 72 T HA 0.334 4.682 4.350 -0.003 0.000 0.311 72 T C -1.497 173.258 174.700 0.091 0.000 1.183 72 T CA -0.408 61.779 62.100 0.146 0.000 1.020 72 T CB 1.442 70.368 68.868 0.096 0.000 1.165 72 T HN 0.652 nan 8.240 nan 0.000 0.482 73 D N 2.927 123.464 120.400 0.229 0.000 2.493 73 D HA 0.299 4.937 4.640 -0.003 0.000 0.235 73 D C -0.888 175.541 176.300 0.215 0.000 1.117 73 D CA -0.363 53.826 54.000 0.316 0.000 0.930 73 D CB 0.578 41.663 40.800 0.475 0.000 1.010 73 D HN 0.332 nan 8.370 nan 0.000 0.514 74 D N 3.581 124.055 120.400 0.123 0.000 2.317 74 D HA 0.209 4.847 4.640 -0.003 0.000 0.234 74 D C -2.094 174.299 176.300 0.155 0.000 1.112 74 D CA -2.104 51.967 54.000 0.118 0.000 0.840 74 D CB 1.695 42.533 40.800 0.063 0.000 1.078 74 D HN 0.210 nan 8.370 nan 0.000 0.486 75 P HA 0.182 nan 4.420 nan 0.000 0.220 75 P C -0.461 176.946 177.300 0.178 0.000 1.806 75 P CA -0.097 63.114 63.100 0.184 0.000 0.976 75 P CB -0.762 31.035 31.700 0.160 0.000 1.952 76 I N -3.946 116.736 120.570 0.186 0.000 3.191 76 I HA 0.476 4.644 4.170 -0.003 0.000 0.313 76 I C -0.289 175.953 176.117 0.208 0.000 1.193 76 I CA -1.554 59.854 61.300 0.180 0.000 0.968 76 I CB 1.943 40.021 38.000 0.131 0.000 1.262 76 I HN -0.141 nan 8.210 nan 0.000 0.456 77 H N 2.000 121.109 119.070 0.066 0.000 2.928 77 H HA 0.084 4.638 4.556 -0.003 0.000 0.338 77 H C 0.484 175.744 175.328 -0.113 0.000 1.047 77 H CA 1.179 57.140 56.048 -0.145 0.000 1.435 77 H CB 1.480 31.071 29.762 -0.285 0.000 1.428 77 H HN 0.821 nan 8.280 nan 0.000 0.590 78 T N 3.461 117.840 114.554 -0.293 0.000 2.778 78 T HA -0.211 4.136 4.350 -0.003 0.000 0.269 78 T C 1.728 176.448 174.700 0.033 0.000 1.050 78 T CA 1.665 63.737 62.100 -0.046 0.000 1.137 78 T CB -0.034 68.825 68.868 -0.015 0.000 0.860 78 T HN 0.661 nan 8.240 nan 0.000 0.468 79 E N 0.477 120.788 120.200 0.185 0.000 2.267 79 E HA -0.175 4.173 4.350 -0.003 0.000 0.197 79 E C 1.118 177.724 176.600 0.009 0.000 0.998 79 E CA 0.935 57.362 56.400 0.045 0.000 0.830 79 E CB 0.058 29.744 29.700 -0.022 0.000 0.751 79 E HN 0.357 nan 8.360 nan 0.000 0.491 80 D N -0.008 120.428 120.400 0.060 0.000 2.350 80 D HA 0.032 4.670 4.640 -0.003 0.000 0.213 80 D C -0.272 176.086 176.300 0.097 0.000 1.031 80 D CA 0.288 54.332 54.000 0.074 0.000 0.861 80 D CB 0.280 41.117 40.800 0.062 0.000 0.926 80 D HN 0.027 nan 8.370 nan 0.000 0.520 81 K N 1.189 121.640 120.400 0.085 0.000 2.379 81 K HA 0.191 4.509 4.320 -0.003 0.000 0.284 81 K C 1.263 177.914 176.600 0.085 0.000 1.044 81 K CA -0.283 56.044 56.287 0.067 0.000 0.974 81 K CB 1.600 34.120 32.500 0.034 0.000 0.962 81 K HN -0.198 nan 8.250 nan 0.000 0.474 82 R N 0.774 121.288 120.500 0.022 0.000 2.119 82 R HA 0.032 4.370 4.340 -0.003 0.000 0.222 82 R C 0.205 176.509 176.300 0.006 0.000 1.088 82 R CA 0.759 56.829 56.100 -0.049 0.000 0.984 82 R CB 0.239 30.486 30.300 -0.090 0.000 0.884 82 R HN 0.442 nan 8.270 nan 0.000 0.447 83 S N 0.105 115.812 115.700 0.012 0.000 2.536 83 S HA 0.525 4.993 4.470 -0.003 0.000 0.287 83 S C -0.059 174.508 174.600 -0.056 0.000 1.101 83 S CA -0.717 57.489 58.200 0.010 0.000 0.950 83 S CB 2.487 65.695 63.200 0.013 0.000 1.056 83 S HN -0.033 nan 8.310 nan 0.000 0.481 84 L N 0.594 121.768 121.223 -0.081 0.000 2.793 84 L HA 0.492 4.830 4.340 -0.003 0.000 0.242 84 L C 0.537 177.261 176.870 -0.244 0.000 1.315 84 L CA -0.872 53.819 54.840 -0.248 0.000 1.263 84 L CB 0.075 42.058 42.059 -0.128 0.000 2.076 84 L HN 0.712 nan 8.230 nan 0.000 0.575 85 Y N -0.271 120.090 120.300 0.102 0.000 2.516 85 Y HA 0.163 4.711 4.550 -0.003 0.000 0.291 85 Y C 1.279 177.211 175.900 0.052 0.000 1.131 85 Y CA 0.100 58.275 58.100 0.126 0.000 1.281 85 Y CB -0.449 38.142 38.460 0.218 0.000 1.013 85 Y HN 0.408 nan 8.280 nan 0.000 0.554 86 G N -0.230 108.594 108.800 0.040 0.000 2.417 86 G HA2 0.632 4.590 3.960 -0.003 0.000 0.334 86 G HA3 0.632 4.590 3.960 -0.003 0.000 0.334 86 G C -1.195 173.509 174.900 -0.326 0.000 1.150 86 G CA -0.616 44.333 45.100 -0.252 0.000 0.923 86 G HN 0.179 nan 8.290 nan 0.000 0.485 87 A N 1.667 124.340 122.820 -0.246 0.000 2.431 87 A HA 0.625 4.943 4.320 -0.003 0.000 0.318 87 A C -0.667 176.942 177.584 0.042 0.000 1.330 87 A CA -0.629 51.417 52.037 0.015 0.000 0.804 87 A CB 0.073 19.269 19.000 0.326 0.000 1.135 87 A HN 0.825 nan 8.150 nan 0.000 0.483 88 H N 1.754 120.906 119.070 0.136 0.000 2.539 88 H HA 0.196 4.750 4.556 -0.003 0.000 0.247 88 H C -0.011 175.437 175.328 0.199 0.000 1.363 88 H CA -0.514 55.622 56.048 0.146 0.000 1.371 88 H CB 0.554 30.404 29.762 0.147 0.000 1.438 88 H HN 0.768 nan 8.280 nan 0.000 0.523 89 N N 2.392 121.372 118.700 0.466 0.000 2.509 89 N HA -0.016 4.722 4.740 -0.003 0.000 0.239 89 N C -0.902 175.040 175.510 0.720 0.000 1.215 89 N CA -0.151 53.234 53.050 0.559 0.000 0.882 89 N CB 0.245 39.080 38.487 0.579 0.000 1.189 89 N HN 0.308 nan 8.380 nan 0.000 0.490 90 F N 2.584 122.705 119.950 0.285 0.000 2.426 90 F HA 0.506 5.031 4.527 -0.004 0.000 0.348 90 F C -0.474 175.313 175.800 -0.022 0.000 1.124 90 F CA -1.932 56.117 58.000 0.081 0.000 1.008 90 F CB 0.516 39.308 39.000 -0.346 0.000 1.139 90 F HN -0.073 nan 8.300 nan 0.000 0.452 91 I N 4.637 125.036 120.570 -0.285 0.000 2.785 91 I HA 0.666 4.834 4.170 -0.003 0.000 0.302 91 I C -1.478 174.318 176.117 -0.536 0.000 1.069 91 I CA -1.087 59.961 61.300 -0.419 0.000 1.045 91 I CB 2.610 40.552 38.000 -0.097 0.000 1.236 91 I HN 0.436 nan 8.210 nan 0.000 0.429 92 I N 4.404 124.709 120.570 -0.442 0.000 2.447 92 I HA 0.377 4.544 4.170 -0.003 0.000 0.287 92 I C -0.611 175.329 176.117 -0.296 0.000 1.023 92 I CA -1.086 60.003 61.300 -0.351 0.000 1.083 92 I CB 2.133 40.000 38.000 -0.222 0.000 1.245 92 I HN 0.312 nan 8.210 nan 0.000 0.434 93 V N 4.724 124.303 119.914 -0.559 0.000 2.432 93 V HA 0.222 4.340 4.120 -0.003 0.000 0.271 93 V C 0.329 176.212 176.094 -0.351 0.000 1.046 93 V CA -0.021 61.973 62.300 -0.511 0.000 0.945 93 V CB 1.286 32.584 31.823 -0.876 0.000 0.992 93 V HN 0.782 nan 8.190 nan 0.000 0.471 94 S N 3.813 119.427 115.700 -0.142 0.000 2.596 94 S HA 0.869 5.337 4.470 -0.003 0.000 0.318 94 S C 0.115 174.715 174.600 0.000 0.000 1.097 94 S CA 0.353 58.543 58.200 -0.017 0.000 1.080 94 S CB 0.932 64.239 63.200 0.178 0.000 0.991 94 S HN 1.176 nan 8.310 nan 0.000 0.471 95 G N 3.849 112.663 108.800 0.023 0.000 2.512 95 G HA2 0.192 4.150 3.960 -0.003 0.000 0.186 95 G HA3 0.192 4.150 3.960 -0.003 0.000 0.186 95 G C -0.057 174.882 174.900 0.064 0.000 1.189 95 G CA -0.522 44.606 45.100 0.046 0.000 0.994 95 G HN 0.512 nan 8.290 nan 0.000 0.506 96 K N -0.403 120.042 120.400 0.076 0.000 2.063 96 K HA 0.015 4.333 4.320 -0.003 0.000 0.208 96 K C 0.470 177.138 176.600 0.114 0.000 1.048 96 K CA 1.557 57.895 56.287 0.086 0.000 0.928 96 K CB -0.239 32.311 32.500 0.083 0.000 0.713 96 K HN 0.296 nan 8.250 nan 0.000 0.442 97 T N 1.121 115.766 114.554 0.152 0.000 2.779 97 T HA 0.253 4.601 4.350 -0.003 0.000 0.280 97 T C -0.592 174.193 174.700 0.141 0.000 0.987 97 T CA -0.518 61.704 62.100 0.203 0.000 0.966 97 T CB 1.913 70.976 68.868 0.324 0.000 0.933 97 T HN -0.090 nan 8.240 nan 0.000 0.442 98 T N 4.573 119.196 114.554 0.114 0.000 2.848 98 T HA 0.781 5.129 4.350 -0.003 0.000 0.285 98 T C -0.976 173.749 174.700 0.041 0.000 0.995 98 T CA -0.656 61.435 62.100 -0.015 0.000 0.970 98 T CB 0.480 69.351 68.868 0.004 0.000 0.976 98 T HN 0.579 nan 8.240 nan 0.000 0.441 99 F N -0.652 119.173 119.950 -0.208 0.000 2.719 99 F HA 0.787 5.312 4.527 -0.003 0.000 0.309 99 F C -0.386 175.332 175.800 -0.137 0.000 1.138 99 F CA -1.394 56.481 58.000 -0.208 0.000 0.943 99 F CB 0.747 39.450 39.000 -0.495 0.000 1.304 99 F HN 0.726 nan 8.300 nan 0.000 0.445 100 G N 1.366 110.247 108.800 0.135 0.000 2.432 100 G HA2 0.734 4.692 3.960 -0.003 0.000 0.331 100 G HA3 0.734 4.692 3.960 -0.003 0.000 0.331 100 G C -1.985 173.084 174.900 0.281 0.000 1.170 100 G CA -1.171 43.997 45.100 0.114 0.000 0.943 100 G HN 0.797 nan 8.290 nan 0.000 0.483 101 L N 0.926 122.290 121.223 0.235 0.000 2.438 101 L HA 0.453 4.791 4.340 -0.003 0.000 0.270 101 L C -1.457 175.630 176.870 0.360 0.000 0.972 101 L CA -0.773 54.192 54.840 0.208 0.000 0.831 101 L CB 2.466 44.562 42.059 0.062 0.000 1.273 101 L HN 0.495 nan 8.230 nan 0.000 0.405 102 F N 3.609 123.646 119.950 0.144 0.000 2.426 102 F HA 0.547 5.072 4.527 -0.003 0.000 0.348 102 F C -1.011 174.905 175.800 0.194 0.000 1.124 102 F CA -1.109 57.030 58.000 0.230 0.000 1.008 102 F CB 0.948 40.055 39.000 0.179 0.000 1.139 102 F HN 0.138 nan 8.300 nan 0.000 0.452 103 F N 4.839 124.668 119.950 -0.201 0.000 2.335 103 F HA 0.202 4.727 4.527 -0.004 0.000 0.365 103 F C 0.365 175.849 175.800 -0.527 0.000 1.122 103 F CA -0.596 57.273 58.000 -0.217 0.000 1.151 103 F CB 0.367 39.371 39.000 0.006 0.000 1.282 103 F HN 0.355 nan 8.300 nan 0.000 0.513 104 D N 4.019 124.216 120.400 -0.338 0.000 2.453 104 D HA 0.089 4.726 4.640 -0.003 0.000 0.223 104 D C -1.441 175.034 176.300 0.292 0.000 1.183 104 D CA 0.218 54.175 54.000 -0.072 0.000 0.933 104 D CB -0.140 40.806 40.800 0.242 0.000 1.038 104 D HN 0.396 nan 8.370 nan 0.000 0.513 105 Y N 4.250 124.688 120.300 0.230 0.000 2.399 105 Y HA 0.331 4.879 4.550 -0.003 0.000 0.327 105 Y C -2.315 173.712 175.900 0.212 0.000 1.111 105 Y CA -1.853 56.351 58.100 0.172 0.000 1.047 105 Y CB 2.310 40.826 38.460 0.093 0.000 1.259 105 Y HN 0.114 nan 8.280 nan 0.000 0.434 106 P HA 0.146 nan 4.420 nan 0.000 0.255 106 P C 0.044 177.078 177.300 -0.443 0.000 1.248 106 P CA 0.622 63.468 63.100 -0.424 0.000 0.807 106 P CB 1.030 32.456 31.700 -0.456 0.000 1.150 107 S N -0.476 114.812 115.700 -0.687 0.000 2.855 107 S HA 0.399 4.867 4.470 -0.003 0.000 0.308 107 S C -0.429 174.149 174.600 -0.037 0.000 1.077 107 S CA -0.792 57.164 58.200 -0.406 0.000 0.896 107 S CB 0.776 63.671 63.200 -0.508 0.000 1.339 107 S HN -0.177 nan 8.310 nan 0.000 0.602 108 K N 1.463 121.906 120.400 0.071 0.000 2.382 108 K HA 0.242 4.559 4.320 -0.003 0.000 0.286 108 K C -1.324 175.412 176.600 0.227 0.000 1.062 108 K CA -0.019 56.349 56.287 0.134 0.000 1.000 108 K CB -0.180 32.352 32.500 0.053 0.000 0.954 108 K HN 0.337 nan 8.250 nan 0.000 0.470 109 L N 4.592 125.930 121.223 0.192 0.000 2.349 109 L HA 0.341 4.679 4.340 -0.003 0.000 0.278 109 L C -1.003 175.834 176.870 -0.055 0.000 0.996 109 L CA 0.009 54.879 54.840 0.049 0.000 0.825 109 L CB 2.040 44.164 42.059 0.109 0.000 1.243 109 L HN 0.548 nan 8.230 nan 0.000 0.412 110 T N 5.690 120.124 114.554 -0.201 0.000 2.744 110 T HA 0.443 4.791 4.350 -0.003 0.000 0.291 110 T C -0.503 174.001 174.700 -0.327 0.000 0.957 110 T CA 0.237 62.241 62.100 -0.160 0.000 1.002 110 T CB -0.029 68.760 68.868 -0.132 0.000 0.919 110 T HN 0.238 nan 8.240 nan 0.000 0.468 111 F N 2.765 122.696 119.950 -0.031 0.000 2.303 111 F HA 0.239 4.764 4.527 -0.003 0.000 0.368 111 F C 0.788 176.603 175.800 0.025 0.000 1.105 111 F CA -1.101 56.907 58.000 0.015 0.000 1.153 111 F CB 0.687 39.737 39.000 0.084 0.000 1.362 111 F HN 0.423 nan 8.300 nan 0.000 0.511 112 D N 5.565 126.017 120.400 0.087 0.000 2.422 112 D HA 0.195 4.833 4.640 -0.003 0.000 0.227 112 D C -0.117 176.272 176.300 0.148 0.000 1.190 112 D CA -0.009 54.016 54.000 0.042 0.000 0.905 112 D CB 0.384 41.186 40.800 0.003 0.000 1.034 112 D HN 0.440 nan 8.370 nan 0.000 0.507 113 I N 2.934 123.632 120.570 0.214 0.000 2.417 113 I HA 0.250 4.418 4.170 -0.003 0.000 0.283 113 I C 1.355 177.595 176.117 0.205 0.000 1.121 113 I CA -0.655 60.789 61.300 0.240 0.000 1.211 113 I CB 0.756 38.944 38.000 0.313 0.000 1.492 113 I HN 0.569 nan 8.210 nan 0.000 0.522 114 G N 3.268 112.163 108.800 0.158 0.000 2.153 114 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.252 114 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.252 114 G C 0.439 175.429 174.900 0.150 0.000 0.994 114 G CA 0.720 45.895 45.100 0.124 0.000 0.698 114 G HN 0.641 nan 8.290 nan 0.000 0.521 115 Y N 0.681 120.992 120.300 0.018 0.000 2.201 115 Y HA 0.056 4.604 4.550 -0.003 0.000 0.292 115 Y C 2.876 178.763 175.900 -0.022 0.000 1.119 115 Y CA 2.546 60.640 58.100 -0.010 0.000 1.127 115 Y CB -0.033 38.377 38.460 -0.083 0.000 1.019 115 Y HN 0.197 nan 8.280 nan 0.000 0.514 116 T N 1.150 115.789 114.554 0.142 0.000 2.701 116 T HA 0.020 4.368 4.350 -0.003 0.000 0.263 116 T C 0.871 175.552 174.700 -0.032 0.000 1.040 116 T CA 1.168 63.277 62.100 0.014 0.000 1.147 116 T CB -0.083 68.823 68.868 0.064 0.000 0.865 116 T HN 0.125 nan 8.240 nan 0.000 0.426 120 T N 1.707 116.263 114.554 0.002 0.000 2.779 120 T HA 0.577 4.925 4.350 -0.003 0.000 0.280 120 T C -0.666 174.064 174.700 0.051 0.000 0.987 120 T CA -0.608 61.491 62.100 -0.001 0.000 0.966 120 T CB 1.932 70.783 68.868 -0.028 0.000 0.933 120 T HN 0.180 nan 8.240 nan 0.000 0.442 121 L N 3.541 124.815 121.223 0.085 0.000 2.282 121 L HA 0.688 5.026 4.340 -0.003 0.000 0.288 121 L C -0.333 176.559 176.870 0.036 0.000 1.033 121 L CA -0.158 54.765 54.840 0.139 0.000 0.807 121 L CB 0.775 43.001 42.059 0.280 0.000 1.209 121 L HN 0.525 nan 8.230 nan 0.000 0.423 122 K N 4.532 124.952 120.400 0.033 0.000 2.541 122 K HA 0.634 4.952 4.320 -0.003 0.000 0.250 122 K C -1.968 174.595 176.600 -0.062 0.000 0.950 122 K CA -0.671 55.580 56.287 -0.059 0.000 0.805 122 K CB 1.802 34.250 32.500 -0.087 0.000 1.166 122 K HN 0.516 nan 8.250 nan 0.000 0.430 123 V N 3.289 123.153 119.914 -0.084 0.000 2.417 123 V HA 0.494 4.612 4.120 -0.003 0.000 0.291 123 V C -0.537 175.379 176.094 -0.296 0.000 1.024 123 V CA -0.596 61.488 62.300 -0.360 0.000 0.861 123 V CB 1.252 32.673 31.823 -0.669 0.000 0.985 123 V HN 0.914 nan 8.190 nan 0.000 0.436 124 S N 3.546 119.046 115.700 -0.334 0.000 2.564 124 S HA 0.906 5.374 4.470 -0.003 0.000 0.274 124 S C -0.630 173.856 174.600 -0.189 0.000 1.124 124 S CA -0.654 57.429 58.200 -0.194 0.000 0.869 124 S CB 1.948 65.047 63.200 -0.168 0.000 1.105 124 S HN 1.407 nan 8.310 nan 0.000 0.472 125 C N 0.022 119.250 119.300 -0.120 0.000 3.318 125 C HA 0.668 5.126 4.460 -0.003 0.000 0.322 125 C C 0.856 175.813 174.990 -0.054 0.000 1.398 125 C CA -0.755 58.178 59.018 -0.142 0.000 1.339 125 C CB 0.431 27.883 27.740 -0.480 0.000 1.668 125 C HN 1.008 nan 8.230 nan 0.000 0.462 126 E N 0.466 120.679 120.200 0.021 0.000 2.358 126 E HA 0.013 4.361 4.350 -0.003 0.000 0.195 126 E C -0.267 176.369 176.600 0.060 0.000 1.010 126 E CA 0.865 57.290 56.400 0.042 0.000 0.856 126 E CB 0.051 29.784 29.700 0.055 0.000 0.795 126 E HN 0.692 nan 8.360 nan 0.000 0.504 127 N N -0.351 118.397 118.700 0.080 0.000 2.352 127 N HA 0.310 5.048 4.740 -0.003 0.000 0.291 127 N C -1.204 174.328 175.510 0.036 0.000 1.040 127 N CA -0.318 52.793 53.050 0.101 0.000 0.864 127 N CB 1.953 40.550 38.487 0.183 0.000 1.440 127 N HN -0.059 nan 8.380 nan 0.000 0.483 128 A N 1.929 124.789 122.820 0.067 0.000 3.077 128 A HA 0.120 4.438 4.320 -0.003 0.000 0.255 128 A C -0.614 177.010 177.584 0.067 0.000 1.728 128 A CA 0.040 52.103 52.037 0.044 0.000 1.383 128 A CB -0.448 18.655 19.000 0.171 0.000 1.097 128 A HN 0.602 nan 8.150 nan 0.000 0.634 129 D N 1.758 122.198 120.400 0.066 0.000 2.378 129 D HA 0.482 5.120 4.640 -0.003 0.000 0.265 129 D C -0.587 175.832 176.300 0.197 0.000 1.229 129 D CA 0.106 54.197 54.000 0.151 0.000 0.914 129 D CB 1.065 41.978 40.800 0.188 0.000 1.140 129 D HN 0.600 nan 8.370 nan 0.000 0.516 130 L N -1.725 119.565 121.223 0.112 0.000 2.775 130 L HA 0.631 4.969 4.340 -0.003 0.000 0.263 130 L C -1.791 175.136 176.870 0.095 0.000 1.017 130 L CA -0.997 53.917 54.840 0.123 0.000 0.891 130 L CB 2.640 44.676 42.059 -0.038 0.000 1.482 130 L HN -0.285 nan 8.230 nan 0.000 0.410 131 D N 1.916 122.368 120.400 0.087 0.000 2.192 131 D HA 0.668 5.305 4.640 -0.003 0.000 0.246 131 D C -0.716 175.566 176.300 -0.031 0.000 1.042 131 D CA 0.148 54.145 54.000 -0.005 0.000 0.847 131 D CB 2.795 43.564 40.800 -0.052 0.000 1.186 131 D HN 0.498 nan 8.370 nan 0.000 0.461 132 I N 2.509 123.062 120.570 -0.029 0.000 2.382 132 I HA 0.203 4.370 4.170 -0.003 0.000 0.286 132 I C -0.705 175.425 176.117 0.021 0.000 1.002 132 I CA -0.830 60.440 61.300 -0.051 0.000 1.135 132 I CB 0.895 38.889 38.000 -0.011 0.000 1.288 132 I HN 0.151 nan 8.210 nan 0.000 0.448 133 Y N 5.338 125.723 120.300 0.141 0.000 2.327 133 Y HA 0.417 4.965 4.550 -0.003 0.000 0.336 133 Y C 0.174 176.190 175.900 0.192 0.000 1.035 133 Y CA -0.657 57.578 58.100 0.224 0.000 1.165 133 Y CB 1.356 40.006 38.460 0.317 0.000 1.181 133 Y HN 0.198 nan 8.280 nan 0.000 0.494 134 V N 5.954 126.058 119.914 0.317 0.000 2.398 134 V HA 0.395 4.513 4.120 -0.003 0.000 0.286 134 V C -0.122 176.122 176.094 0.250 0.000 1.026 134 V CA -0.828 61.609 62.300 0.229 0.000 0.868 134 V CB 1.186 33.054 31.823 0.075 0.000 0.982 134 V HN 0.580 nan 8.190 nan 0.000 0.443 135 I N 4.430 125.159 120.570 0.266 0.000 2.406 135 I HA 0.499 4.667 4.170 -0.003 0.000 0.290 135 I C -0.215 176.029 176.117 0.212 0.000 0.999 135 I CA -0.607 60.828 61.300 0.225 0.000 1.124 135 I CB 1.860 40.000 38.000 0.234 0.000 1.289 135 I HN 0.517 nan 8.210 nan 0.000 0.441 136 E N 4.332 124.631 120.200 0.166 0.000 2.222 136 E HA 0.810 5.157 4.350 -0.003 0.000 0.272 136 E C -0.088 176.571 176.600 0.097 0.000 0.982 136 E CA -0.576 55.916 56.400 0.154 0.000 0.842 136 E CB 2.607 32.388 29.700 0.135 0.000 1.144 136 E HN 0.855 nan 8.360 nan 0.000 0.397 137 G N 0.462 109.311 108.800 0.080 0.000 2.451 137 G HA2 0.115 4.072 3.960 -0.003 0.000 0.292 137 G HA3 0.115 4.072 3.960 -0.003 0.000 0.292 137 G C -0.105 174.813 174.900 0.029 0.000 1.427 137 G CA -0.549 44.571 45.100 0.033 0.000 0.792 137 G HN 0.322 nan 8.290 nan 0.000 0.498 138 E N -0.600 119.602 120.200 0.004 0.000 2.371 138 E HA 0.024 4.372 4.350 -0.003 0.000 0.194 138 E C 0.521 177.118 176.600 -0.004 0.000 1.012 138 E CA 1.123 57.528 56.400 0.008 0.000 0.860 138 E CB 0.194 29.895 29.700 0.002 0.000 0.811 138 E HN 0.543 nan 8.360 nan 0.000 0.502 139 N N -2.483 116.195 118.700 -0.037 0.000 3.020 139 N HA 0.276 5.014 4.740 -0.003 0.000 0.248 139 N C 0.172 175.598 175.510 -0.140 0.000 1.480 139 N CA -0.049 52.962 53.050 -0.066 0.000 0.874 139 N CB 0.584 39.032 38.487 -0.065 0.000 1.433 139 N HN -0.198 nan 8.380 nan 0.000 0.530 140 A N -0.554 122.133 122.820 -0.222 0.000 1.908 140 A HA -0.176 4.142 4.320 -0.003 0.000 0.218 140 A C 1.653 178.879 177.584 -0.596 0.000 1.181 140 A CA 1.558 53.377 52.037 -0.364 0.000 0.627 140 A CB -1.241 17.522 19.000 -0.396 0.000 0.818 140 A HN 0.687 nan 8.150 nan 0.000 0.445 141 Y N 1.378 121.062 120.300 -1.028 0.000 2.181 141 Y HA -0.175 4.373 4.550 -0.004 0.000 0.288 141 Y C 1.795 177.487 175.900 -0.346 0.000 1.146 141 Y CA 1.586 59.154 58.100 -0.886 0.000 1.164 141 Y CB -0.577 37.467 38.460 -0.694 0.000 0.982 141 Y HN 0.376 nan 8.280 nan 0.000 0.515 142 D N 0.104 120.338 120.400 -0.276 0.000 2.117 142 D HA -0.193 4.445 4.640 -0.003 0.000 0.197 142 D C 2.412 178.638 176.300 -0.124 0.000 0.987 142 D CA 1.763 55.621 54.000 -0.236 0.000 0.829 142 D CB -0.417 40.291 40.800 -0.152 0.000 0.961 142 D HN 0.423 nan 8.370 nan 0.000 0.460 143 I N 0.334 120.864 120.570 -0.066 0.000 2.226 143 I HA -0.228 3.940 4.170 -0.003 0.000 0.245 143 I C 2.365 178.568 176.117 0.144 0.000 1.100 143 I CA 0.566 61.895 61.300 0.049 0.000 1.374 143 I CB -0.089 37.952 38.000 0.068 0.000 1.057 143 I HN -0.105 nan 8.210 nan 0.000 0.413 144 V N 0.861 120.859 119.914 0.141 0.000 2.343 144 V HA -0.291 3.826 4.120 -0.003 0.000 0.247 144 V C 2.396 178.568 176.094 0.131 0.000 1.051 144 V CA 1.827 64.291 62.300 0.273 0.000 1.036 144 V CB -0.703 31.327 31.823 0.345 0.000 0.654 144 V HN 0.396 nan 8.190 nan 0.000 0.451 145 K N -0.294 120.101 120.400 -0.008 0.000 2.097 145 K HA -0.211 4.107 4.320 -0.003 0.000 0.206 145 K C 2.273 178.823 176.600 -0.083 0.000 1.049 145 K CA 1.535 57.768 56.287 -0.089 0.000 0.933 145 K CB -0.222 32.145 32.500 -0.220 0.000 0.717 145 K HN 0.561 nan 8.250 nan 0.000 0.442 146 Q N -0.134 119.636 119.800 -0.050 0.000 2.084 146 Q HA -0.170 4.168 4.340 -0.003 0.000 0.202 146 Q C 1.979 177.945 176.000 -0.057 0.000 0.978 146 Q CA 1.404 57.181 55.803 -0.043 0.000 0.844 146 Q CB -0.206 28.532 28.738 0.001 0.000 0.898 146 Q HN 0.230 nan 8.270 nan 0.000 0.426 147 F N 1.607 121.421 119.950 -0.226 0.000 2.134 147 F HA -0.166 4.359 4.527 -0.004 0.000 0.299 147 F C 2.142 177.688 175.800 -0.424 0.000 1.097 147 F CA 1.316 59.053 58.000 -0.439 0.000 1.264 147 F CB 0.038 38.549 39.000 -0.815 0.000 1.001 147 F HN -0.101 nan 8.300 nan 0.000 0.479 148 R N 0.280 120.585 120.500 -0.324 0.000 2.127 148 R HA -0.167 4.171 4.340 -0.003 0.000 0.238 148 R C 2.416 178.505 176.300 -0.351 0.000 1.134 148 R CA 1.317 57.188 56.100 -0.382 0.000 0.975 148 R CB -0.905 29.278 30.300 -0.195 0.000 0.865 148 R HN 0.365 nan 8.270 nan 0.000 0.447 149 R N 1.056 121.396 120.500 -0.267 0.000 2.066 149 R HA -0.103 4.235 4.340 -0.003 0.000 0.232 149 R C 2.194 178.341 176.300 -0.255 0.000 1.131 149 R CA 1.896 57.867 56.100 -0.215 0.000 0.955 149 R CB -0.157 30.052 30.300 -0.152 0.000 0.851 149 R HN 0.186 nan 8.270 nan 0.000 0.432 150 V N -0.013 119.705 119.914 -0.327 0.000 2.809 150 V HA -0.086 4.031 4.120 -0.003 0.000 0.256 150 V C 2.100 177.948 176.094 -0.410 0.000 1.080 150 V CA 1.521 63.623 62.300 -0.330 0.000 1.102 150 V CB -0.781 30.857 31.823 -0.308 0.000 0.705 150 V HN 0.472 nan 8.190 nan 0.000 0.475 151 I N -0.927 119.283 120.570 -0.599 0.000 3.428 151 I HA 0.623 4.791 4.170 -0.003 0.000 0.286 151 I C 1.069 177.080 176.117 -0.178 0.000 1.287 151 I CA 0.572 61.559 61.300 -0.522 0.000 1.396 151 I CB -0.813 36.604 38.000 -0.972 0.000 1.062 151 I HN 0.513 nan 8.210 nan 0.000 0.471 152 G N 2.053 110.739 108.800 -0.189 0.000 2.730 152 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.686 152 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.686 152 G C -0.332 174.519 174.900 -0.081 0.000 1.343 152 G CA -0.342 44.684 45.100 -0.122 0.000 0.826 152 G HN 0.660 nan 8.290 nan 0.000 0.582 153 R N 0.482 120.912 120.500 -0.117 0.000 2.537 153 R HA 0.314 4.652 4.340 -0.003 0.000 0.281 153 R C 0.940 177.170 176.300 -0.116 0.000 0.988 153 R CA 0.542 56.570 56.100 -0.119 0.000 1.077 153 R CB -0.025 30.208 30.300 -0.113 0.000 0.932 153 R HN 0.618 nan 8.270 nan 0.000 0.409 154 S N 3.452 119.107 115.700 -0.075 0.000 2.572 154 S HA -0.083 4.385 4.470 -0.003 0.000 0.279 154 S C -0.506 174.086 174.600 -0.013 0.000 1.341 154 S CA -0.376 57.814 58.200 -0.016 0.000 1.043 154 S CB 0.265 63.440 63.200 -0.041 0.000 0.887 154 S HN 0.512 nan 8.310 nan 0.000 0.516 155 Y N 2.659 122.924 120.300 -0.058 0.000 2.904 155 Y HA 0.099 4.647 4.550 -0.003 0.000 0.336 155 Y C -0.388 175.589 175.900 0.128 0.000 1.263 155 Y CA 0.349 58.470 58.100 0.034 0.000 1.547 155 Y CB -0.029 38.494 38.460 0.105 0.000 1.272 155 Y HN 0.454 nan 8.280 nan 0.000 0.596 156 I N 9.504 129.689 120.570 -0.642 0.000 2.389 156 I HA 0.326 4.494 4.170 -0.003 0.000 0.288 156 I C -2.176 173.385 176.117 -0.927 0.000 0.999 156 I CA -2.196 58.790 61.300 -0.524 0.000 1.129 156 I CB 1.718 39.562 38.000 -0.261 0.000 1.288 156 I HN 0.552 nan 8.210 nan 0.000 0.444 157 P HA 0.345 nan 4.420 nan 0.000 0.278 157 P C -2.739 174.356 177.300 -0.342 0.000 1.258 157 P CA -1.944 60.749 63.100 -0.678 0.000 0.811 157 P CB 0.160 31.308 31.700 -0.919 0.000 1.063 158 P HA 0.115 nan 4.420 nan 0.000 0.274 158 P C 0.865 177.964 177.300 -0.335 0.000 1.231 158 P CA -0.204 62.689 63.100 -0.345 0.000 0.790 158 P CB 0.967 32.370 31.700 -0.497 0.000 0.951 159 K N 1.436 121.705 120.400 -0.219 0.000 2.152 159 K HA -0.170 4.148 4.320 -0.003 0.000 0.206 159 K C 1.878 178.405 176.600 -0.122 0.000 1.048 159 K CA 1.528 57.634 56.287 -0.302 0.000 0.933 159 K CB -0.599 31.520 32.500 -0.635 0.000 0.721 159 K HN 0.484 nan 8.250 nan 0.000 0.447 160 F N -0.289 119.615 119.950 -0.076 0.000 2.250 160 F HA -0.024 4.500 4.527 -0.004 0.000 0.301 160 F C 1.697 177.492 175.800 -0.008 0.000 1.077 160 F CA 0.779 58.750 58.000 -0.048 0.000 1.348 160 F CB -0.842 38.112 39.000 -0.077 0.000 1.040 160 F HN -0.086 nan 8.300 nan 0.000 0.509 161 A N -0.435 122.066 122.820 -0.532 0.000 2.209 161 A HA 0.085 4.403 4.320 -0.003 0.000 0.212 161 A C 1.445 178.915 177.584 -0.191 0.000 1.158 161 A CA 0.432 52.259 52.037 -0.350 0.000 0.742 161 A CB -1.525 17.089 19.000 -0.642 0.000 0.790 161 A HN 0.467 nan 8.150 nan 0.000 0.472 162 F N -0.194 119.692 119.950 -0.108 0.000 2.797 162 F HA 0.237 4.762 4.527 -0.004 0.000 0.302 162 F C 1.785 177.495 175.800 -0.150 0.000 1.130 162 F CA -0.005 57.947 58.000 -0.080 0.000 1.387 162 F CB -0.001 38.931 39.000 -0.113 0.000 1.107 162 F HN 0.254 nan 8.300 nan 0.000 0.577 163 G N -0.332 108.483 108.800 0.025 0.000 2.504 163 G HA2 0.230 4.188 3.960 -0.003 0.000 0.257 163 G HA3 0.230 4.188 3.960 -0.003 0.000 0.257 163 G C -1.276 173.732 174.900 0.181 0.000 1.451 163 G CA -0.289 44.783 45.100 -0.047 0.000 1.059 163 G HN 0.051 nan 8.290 nan 0.000 0.550 164 F N -0.332 119.768 119.950 0.250 0.000 2.492 164 F HA 0.704 5.228 4.527 -0.005 0.000 0.327 164 F C 0.229 176.151 175.800 0.203 0.000 1.079 164 F CA -0.659 57.485 58.000 0.240 0.000 0.967 164 F CB 1.968 41.165 39.000 0.328 0.000 1.169 164 F HN 0.619 nan 8.300 nan 0.000 0.472 165 G N 3.572 111.910 108.800 -0.770 0.000 2.571 165 G HA2 0.505 4.463 3.960 -0.003 0.000 0.304 165 G HA3 0.505 4.463 3.960 -0.003 0.000 0.304 165 G C -2.235 172.303 174.900 -0.603 0.000 1.314 165 G CA -0.662 44.188 45.100 -0.417 0.000 0.975 165 G HN 0.703 nan 8.290 nan 0.000 0.485 166 Q N -0.074 119.629 119.800 -0.160 0.000 2.365 166 Q HA 0.792 5.130 4.340 -0.003 0.000 0.269 166 Q C -0.097 176.140 176.000 0.395 0.000 1.061 166 Q CA 0.006 55.859 55.803 0.085 0.000 0.816 166 Q CB 1.754 30.564 28.738 0.121 0.000 1.325 166 Q HN 1.049 nan 8.270 nan 0.000 0.446 167 S N 2.221 118.116 115.700 0.326 0.000 2.752 167 S HA 0.931 5.399 4.470 -0.003 0.000 0.284 167 S C -1.353 172.920 174.600 -0.545 0.000 1.189 167 S CA -0.786 57.551 58.200 0.228 0.000 0.835 167 S CB 1.422 nan 63.200 nan 0.000 1.192 167 S HN 0.582 nan 8.310 nan 0.000 0.506 168 R N 0.008 119.876 120.500 -1.054 0.000 2.764 168 R HA 0.171 4.509 4.340 -0.003 0.000 0.250 168 R C -2.314 173.685 176.300 -0.501 0.000 1.122 168 R CA -0.540 54.945 56.100 -1.026 0.000 1.022 168 R CB 0.534 30.046 30.300 -1.313 0.000 1.266 168 R HN 0.795 nan 8.270 nan 0.000 0.454 169 W N 5.706 126.798 121.300 -0.347 0.000 2.724 169 W HA 0.361 5.018 4.660 -0.004 0.000 0.347 169 W C 0.628 177.056 176.519 -0.150 0.000 1.338 169 W CA 1.136 58.423 57.345 -0.096 0.000 1.450 169 W CB 0.047 29.500 29.460 -0.012 0.000 1.534 169 W HN 0.908 nan 8.180 nan 0.000 0.508 170 G N 4.571 113.421 108.800 0.082 0.000 3.110 170 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.205 170 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.205 170 G C -0.482 174.458 174.900 0.066 0.000 1.019 170 G CA -0.625 44.446 45.100 -0.049 0.000 0.826 170 G HN 0.181 nan 8.290 nan 0.000 0.481 171 Y N 2.392 122.708 120.300 0.027 0.000 2.569 171 Y HA 0.501 5.050 4.550 -0.002 0.000 0.332 171 Y C 1.665 177.650 175.900 0.141 0.000 1.120 171 Y CA 0.978 59.012 58.100 -0.110 0.000 1.416 171 Y CB 0.997 39.143 38.460 -0.524 0.000 1.210 171 Y HN 0.076 nan 8.280 nan 0.000 0.528 172 T N -0.516 114.234 114.554 0.325 0.000 3.177 172 T HA 0.056 4.404 4.350 -0.003 0.000 0.262 172 T C 0.554 175.446 174.700 0.320 0.000 0.959 172 T CA 0.559 62.867 62.100 0.345 0.000 0.996 172 T CB 0.275 69.240 68.868 0.161 0.000 1.185 172 T HN 0.618 nan 8.240 nan 0.000 0.486 173 T N 0.109 114.768 114.554 0.175 0.000 2.952 173 T HA 0.533 4.881 4.350 -0.003 0.000 0.286 173 T C 0.830 175.561 174.700 0.053 0.000 1.024 173 T CA -0.762 61.298 62.100 -0.067 0.000 1.029 173 T CB 2.152 70.962 68.868 -0.096 0.000 1.094 173 T HN -0.088 nan 8.240 nan 0.000 0.515 174 K N 0.175 120.379 120.400 -0.328 0.000 2.127 174 K HA -0.146 4.172 4.320 -0.003 0.000 0.208 174 K C 2.243 178.909 176.600 0.110 0.000 1.047 174 K CA 1.652 57.775 56.287 -0.274 0.000 0.927 174 K CB -0.040 32.135 32.500 -0.542 0.000 0.716 174 K HN 0.552 nan 8.250 nan 0.000 0.450 175 E N 0.930 121.148 120.200 0.030 0.000 2.106 175 E HA -0.167 4.180 4.350 -0.003 0.000 0.192 175 E C 1.587 178.214 176.600 0.044 0.000 0.984 175 E CA 1.046 57.477 56.400 0.050 0.000 0.806 175 E CB -0.246 29.455 29.700 0.002 0.000 0.750 175 E HN 0.312 nan 8.360 nan 0.000 0.458 176 D N 0.205 120.611 120.400 0.011 0.000 2.106 176 D HA -0.173 4.465 4.640 -0.003 0.000 0.191 176 D C 1.889 177.986 176.300 -0.340 0.000 0.997 176 D CA 1.036 54.939 54.000 -0.161 0.000 0.834 176 D CB -0.522 40.162 40.800 -0.193 0.000 0.956 176 D HN 0.211 nan 8.370 nan 0.000 0.448 177 F N 0.699 120.642 119.950 -0.012 0.000 2.206 177 F HA 0.038 4.563 4.527 -0.005 0.000 0.298 177 F C 2.585 178.420 175.800 0.058 0.000 1.090 177 F CA 0.639 58.656 58.000 0.027 0.000 1.323 177 F CB -0.179 39.033 39.000 0.353 0.000 1.028 177 F HN -0.186 nan 8.300 nan 0.000 0.492 178 R N 0.090 120.765 120.500 0.292 0.000 2.092 178 R HA -0.098 4.240 4.340 -0.003 0.000 0.231 178 R C 2.435 178.765 176.300 0.050 0.000 1.119 178 R CA 1.128 57.329 56.100 0.167 0.000 0.970 178 R CB -0.658 29.745 30.300 0.171 0.000 0.864 178 R HN 0.275 nan 8.270 nan 0.000 0.440 179 A N 0.489 123.316 122.820 0.012 0.000 1.930 179 A HA -0.095 4.223 4.320 -0.003 0.000 0.217 179 A C 2.290 179.845 177.584 -0.049 0.000 1.175 179 A CA 1.199 53.215 52.037 -0.036 0.000 0.627 179 A CB -0.394 18.594 19.000 -0.020 0.000 0.815 179 A HN 0.112 nan 8.150 nan 0.000 0.443 180 V N -0.145 119.769 119.914 -0.000 0.000 2.343 180 V HA -0.241 3.877 4.120 -0.003 0.000 0.247 180 V C 3.049 179.249 176.094 0.178 0.000 1.051 180 V CA 1.918 64.314 62.300 0.160 0.000 1.036 180 V CB -1.201 30.643 31.823 0.034 0.000 0.654 180 V HN 0.609 nan 8.190 nan 0.000 0.451 181 A N -0.128 122.739 122.820 0.080 0.000 1.902 181 A HA -0.267 4.051 4.320 -0.003 0.000 0.217 181 A C 2.332 179.918 177.584 0.003 0.000 1.181 181 A CA 2.221 54.291 52.037 0.055 0.000 0.623 181 A CB -0.486 18.523 19.000 0.015 0.000 0.818 181 A HN 0.534 nan 8.150 nan 0.000 0.443 182 K N -0.622 119.741 120.400 -0.062 0.000 2.026 182 K HA -0.102 4.216 4.320 -0.003 0.000 0.208 182 K C 2.049 178.496 176.600 -0.256 0.000 1.048 182 K CA 1.499 57.706 56.287 -0.133 0.000 0.929 182 K CB -0.602 31.822 32.500 -0.127 0.000 0.713 182 K HN 0.362 nan 8.250 nan 0.000 0.439 183 G N -0.109 108.407 108.800 -0.474 0.000 2.446 183 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.217 183 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.217 183 G C 1.185 175.719 174.900 -0.610 0.000 1.168 183 G CA 1.136 45.584 45.100 -1.088 0.000 0.771 183 G HN 0.322 nan 8.290 nan 0.000 0.551 184 Y N 0.567 120.747 120.300 -0.200 0.000 2.109 184 Y HA 0.015 4.561 4.550 -0.006 0.000 0.285 184 Y C 3.177 179.031 175.900 -0.077 0.000 1.131 184 Y CA 1.420 59.529 58.100 0.013 0.000 1.121 184 Y CB -0.124 38.414 38.460 0.130 0.000 0.987 184 Y HN -0.056 nan 8.280 nan 0.000 0.495 185 R N 0.586 121.115 120.500 0.050 0.000 2.081 185 R HA -0.144 4.194 4.340 -0.003 0.000 0.235 185 R C 1.898 178.046 176.300 -0.252 0.000 1.131 185 R CA 1.535 57.599 56.100 -0.060 0.000 0.960 185 R CB -0.609 29.663 30.300 -0.048 0.000 0.856 185 R HN 0.543 nan 8.270 nan 0.000 0.436 186 E N 0.303 120.351 120.200 -0.253 0.000 2.208 186 E HA -0.062 4.286 4.350 -0.003 0.000 0.193 186 E C 1.053 177.423 176.600 -0.384 0.000 0.988 186 E CA 0.460 56.662 56.400 -0.331 0.000 0.828 186 E CB -0.016 29.556 29.700 -0.212 0.000 0.763 186 E HN 0.321 nan 8.360 nan 0.000 0.478 187 N N 0.533 119.077 118.700 -0.260 0.000 2.322 187 N HA -0.033 4.705 4.740 -0.003 0.000 0.194 187 N C -0.468 175.029 175.510 -0.022 0.000 1.126 187 N CA 0.231 53.206 53.050 -0.124 0.000 0.845 187 N CB 0.268 38.711 38.487 -0.074 0.000 0.976 187 N HN 0.232 nan 8.380 nan 0.000 0.475 188 H N -0.480 118.593 119.070 0.005 0.000 2.741 188 H HA -0.156 4.396 4.556 -0.006 0.000 0.305 188 H C -0.114 175.225 175.328 0.018 0.000 1.169 188 H CA 0.593 56.646 56.048 0.008 0.000 1.144 188 H CB -2.011 27.749 29.762 -0.003 0.000 1.397 188 H HN 0.310 nan 8.280 nan 0.000 0.409 189 I N 2.160 122.804 120.570 0.124 0.000 2.342 189 I HA 0.176 4.344 4.170 -0.003 0.000 0.291 189 I C -1.791 174.424 176.117 0.164 0.000 1.010 189 I CA -1.709 59.685 61.300 0.155 0.000 1.308 189 I CB 1.159 39.292 38.000 0.221 0.000 1.400 189 I HN -0.179 nan 8.210 nan 0.000 0.488 190 P HA 0.301 nan 4.420 nan 0.000 0.269 190 P C -0.654 176.622 177.300 -0.039 0.000 1.209 190 P CA 0.019 62.927 63.100 -0.320 0.000 0.776 190 P CB 0.915 31.988 31.700 -1.045 0.000 0.876 191 I N 0.889 121.464 120.570 0.009 0.000 2.771 191 I HA 0.292 4.460 4.170 -0.003 0.000 0.291 191 I C -1.562 174.648 176.117 0.155 0.000 1.527 191 I CA -0.421 60.991 61.300 0.188 0.000 1.024 191 I CB 2.240 40.207 38.000 -0.056 0.000 1.388 191 I HN 0.231 nan 8.210 nan 0.000 0.447 198 I N -1.270 119.379 120.570 0.131 0.000 2.623 198 I HA -0.154 4.014 4.170 -0.003 0.000 0.261 198 I C 0.802 177.018 176.117 0.164 0.000 1.204 198 I CA 1.340 62.683 61.300 0.072 0.000 1.444 198 I CB -0.218 37.716 38.000 -0.109 0.000 1.094 198 I HN 0.095 nan 8.210 nan 0.000 0.451 199 D N 1.002 121.578 120.400 0.294 0.000 2.348 199 D HA -0.079 4.559 4.640 -0.003 0.000 0.216 199 D C 0.980 177.386 176.300 0.176 0.000 0.970 199 D CA 0.651 54.767 54.000 0.194 0.000 0.889 199 D CB -0.234 40.720 40.800 0.258 0.000 0.912 199 D HN 0.651 nan 8.370 nan 0.000 0.524 203 D N 4.417 124.560 120.400 -0.428 0.000 2.737 203 D HA -0.237 4.401 4.640 -0.003 0.000 0.233 203 D C -0.565 175.540 176.300 -0.325 0.000 1.155 203 D CA 1.530 55.270 54.000 -0.434 0.000 0.667 203 D CB -0.924 39.737 40.800 -0.232 0.000 1.060 203 D HN 0.734 nan 8.370 nan 0.000 0.427 204 F N -2.569 117.282 119.950 -0.164 0.000 3.057 204 F HA -0.292 4.233 4.527 -0.004 0.000 0.287 204 F C 0.937 176.608 175.800 -0.215 0.000 0.834 204 F CA 0.786 58.688 58.000 -0.162 0.000 1.147 204 F CB -2.076 36.908 39.000 -0.027 0.000 1.245 204 F HN 0.076 nan 8.300 nan 0.000 0.509 205 K N 1.312 121.576 120.400 -0.226 0.000 2.285 205 K HA 0.216 4.534 4.320 -0.003 0.000 0.286 205 K C 0.209 176.669 176.600 -0.233 0.000 1.072 205 K CA -0.810 55.281 56.287 -0.326 0.000 0.913 205 K CB 0.538 32.563 32.500 -0.792 0.000 1.067 205 K HN -0.036 nan 8.250 nan 0.000 0.479 206 D N 2.139 122.469 120.400 -0.116 0.000 2.571 206 D HA -0.116 4.522 4.640 -0.003 0.000 0.231 206 D C 0.264 176.399 176.300 -0.275 0.000 1.133 206 D CA 0.780 54.546 54.000 -0.390 0.000 0.862 206 D CB 0.057 40.549 40.800 -0.514 0.000 1.179 206 D HN 0.435 nan 8.370 nan 0.000 0.474 207 F N -1.625 118.236 119.950 -0.148 0.000 3.074 207 F HA -0.259 4.266 4.527 -0.004 0.000 0.289 207 F C 0.906 176.372 175.800 -0.556 0.000 0.863 207 F CA 0.757 58.613 58.000 -0.239 0.000 1.121 207 F CB -2.661 36.116 39.000 -0.372 0.000 1.169 207 F HN 0.279 nan 8.300 nan 0.000 0.570 208 T N -2.336 112.104 114.554 -0.189 0.000 2.916 208 T HA 0.879 5.227 4.350 -0.003 0.000 0.292 208 T C -0.260 174.440 174.700 0.000 0.000 1.064 208 T CA -0.361 61.626 62.100 -0.188 0.000 1.011 208 T CB 2.612 71.345 68.868 -0.225 0.000 1.152 208 T HN 0.923 nan 8.240 nan 0.000 0.510 209 V N -0.218 119.729 119.914 0.055 0.000 2.769 209 V HA 0.605 4.722 4.120 -0.003 0.000 0.312 209 V C 0.064 176.157 176.094 -0.002 0.000 1.061 209 V CA -1.236 61.034 62.300 -0.051 0.000 0.931 209 V CB 1.716 33.353 31.823 -0.310 0.000 1.010 209 V HN 1.053 nan 8.190 nan 0.000 0.433 210 N N 2.849 121.579 118.700 0.050 0.000 2.417 210 N HA -0.015 4.723 4.740 -0.003 0.000 0.272 210 N C 0.982 176.559 175.510 0.111 0.000 1.304 210 N CA 0.783 53.868 53.050 0.059 0.000 0.906 210 N CB 0.851 39.388 38.487 0.082 0.000 1.135 210 N HN 0.915 nan 8.380 nan 0.000 0.483 211 E N 3.655 123.881 120.200 0.044 0.000 2.110 211 E HA -0.224 4.124 4.350 -0.003 0.000 0.193 211 E C 1.432 178.051 176.600 0.032 0.000 0.988 211 E CA 1.017 57.452 56.400 0.057 0.000 0.804 211 E CB 0.134 29.852 29.700 0.031 0.000 0.745 211 E HN 0.615 nan 8.360 nan 0.000 0.458 212 K N 0.817 121.210 120.400 -0.012 0.000 2.057 212 K HA -0.110 4.208 4.320 -0.003 0.000 0.206 212 K C 1.844 178.381 176.600 -0.105 0.000 1.050 212 K CA 1.262 57.521 56.287 -0.047 0.000 0.935 212 K CB 0.141 32.607 32.500 -0.056 0.000 0.715 212 K HN -0.007 nan 8.250 nan 0.000 0.439 213 N N -0.283 118.323 118.700 -0.157 0.000 2.300 213 N HA -0.072 4.666 4.740 -0.003 0.000 0.179 213 N C -0.258 174.832 175.510 -0.700 0.000 1.016 213 N CA 0.906 53.696 53.050 -0.433 0.000 0.876 213 N CB 0.231 38.423 38.487 -0.491 0.000 0.979 213 N HN 0.064 nan 8.380 nan 0.000 0.432 214 F N 0.640 120.589 119.950 -0.002 0.000 2.550 214 F HA 0.357 4.882 4.527 -0.004 0.000 0.348 214 F C -1.629 174.221 175.800 0.085 0.000 1.219 214 F CA -1.790 56.238 58.000 0.047 0.000 1.203 214 F CB 1.764 40.868 39.000 0.174 0.000 1.436 214 F HN -0.116 nan 8.300 nan 0.000 0.541 215 P HA -0.103 nan 4.420 nan 0.000 0.220 215 P C 0.313 177.708 177.300 0.159 0.000 1.152 215 P CA 1.231 64.406 63.100 0.126 0.000 0.812 215 P CB 0.601 32.336 31.700 0.058 0.000 0.792 216 D N -1.082 119.424 120.400 0.177 0.000 2.517 216 D HA 0.094 4.732 4.640 -0.003 0.000 0.301 216 D C 0.598 177.040 176.300 0.237 0.000 1.202 216 D CA -0.996 53.108 54.000 0.172 0.000 0.910 216 D CB -0.352 40.514 40.800 0.111 0.000 1.021 216 D HN -0.224 nan 8.370 nan 0.000 0.499 217 F N 2.801 122.830 119.950 0.132 0.000 2.091 217 F HA -0.045 4.481 4.527 -0.001 0.000 0.299 217 F C -1.040 174.796 175.800 0.061 0.000 1.103 217 F CA 1.167 59.236 58.000 0.115 0.000 1.228 217 F CB -0.820 38.199 39.000 0.033 0.000 0.984 217 F HN 0.264 nan 8.300 nan 0.000 0.477 218 P HA -0.174 nan 4.420 nan 0.000 0.216 218 P C 1.427 178.639 177.300 -0.147 0.000 1.150 218 P CA 1.870 64.884 63.100 -0.142 0.000 0.837 218 P CB -0.116 31.563 31.700 -0.034 0.000 0.786 219 E N -1.672 118.502 120.200 -0.044 0.000 2.077 219 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 219 E C 1.819 178.400 176.600 -0.031 0.000 0.989 219 E CA 0.889 57.274 56.400 -0.025 0.000 0.800 219 E CB -0.553 29.165 29.700 0.031 0.000 0.746 219 E HN 0.211 nan 8.360 nan 0.000 0.452 220 F N 1.321 121.176 119.950 -0.158 0.000 2.134 220 F HA -0.204 4.322 4.527 -0.001 0.000 0.299 220 F C 2.154 177.760 175.800 -0.323 0.000 1.097 220 F CA 0.932 58.827 58.000 -0.175 0.000 1.264 220 F CB -0.302 38.664 39.000 -0.056 0.000 1.001 220 F HN -0.218 nan 8.300 nan 0.000 0.479 221 V N 0.869 120.450 119.914 -0.555 0.000 2.282 221 V HA -0.388 3.730 4.120 -0.003 0.000 0.249 221 V C 2.539 178.351 176.094 -0.469 0.000 1.057 221 V CA 2.454 64.369 62.300 -0.642 0.000 1.032 221 V CB -0.863 30.564 31.823 -0.661 0.000 0.645 221 V HN 0.331 nan 8.190 nan 0.000 0.447 222 K N 0.142 120.339 120.400 -0.339 0.000 2.057 222 K HA -0.178 4.140 4.320 -0.003 0.000 0.207 222 K C 1.363 177.810 176.600 -0.255 0.000 1.049 222 K CA 1.116 57.253 56.287 -0.250 0.000 0.931 222 K CB -0.074 32.325 32.500 -0.168 0.000 0.714 222 K HN 0.631 nan 8.250 nan 0.000 0.440 226 D N 1.871 122.163 120.400 -0.179 0.000 2.311 226 D HA -0.129 4.509 4.640 -0.003 0.000 0.212 226 D C 0.670 176.903 176.300 -0.112 0.000 0.972 226 D CA 1.245 55.166 54.000 -0.131 0.000 0.887 226 D CB 0.201 40.932 40.800 -0.115 0.000 0.915 226 D HN 0.403 nan 8.370 nan 0.000 0.497 227 Q N 0.133 119.856 119.800 -0.127 0.000 2.189 227 Q HA 0.088 4.426 4.340 -0.003 0.000 0.221 227 Q C -0.466 175.478 176.000 -0.094 0.000 0.848 227 Q CA -0.192 55.553 55.803 -0.097 0.000 1.007 227 Q CB 0.855 29.536 28.738 -0.096 0.000 1.116 227 Q HN -0.027 nan 8.270 nan 0.000 0.481 228 E N 0.248 120.380 120.200 -0.113 0.000 2.389 228 E HA -0.211 4.137 4.350 -0.003 0.000 0.243 228 E C -1.029 175.493 176.600 -0.130 0.000 1.154 228 E CA 0.774 57.106 56.400 -0.113 0.000 0.723 228 E CB -1.597 28.069 29.700 -0.057 0.000 1.261 228 E HN 0.420 nan 8.360 nan 0.000 0.390 229 L N 0.637 121.751 121.223 -0.181 0.000 2.343 229 L HA 0.426 4.764 4.340 -0.003 0.000 0.278 229 L C 0.531 177.229 176.870 -0.286 0.000 0.996 229 L CA -0.443 54.280 54.840 -0.195 0.000 0.831 229 L CB 1.548 43.513 42.059 -0.157 0.000 1.232 229 L HN -0.147 nan 8.230 nan 0.000 0.413 230 R N 3.676 123.974 120.500 -0.336 0.000 2.255 230 R HA 0.574 4.912 4.340 -0.003 0.000 0.326 230 R C -0.920 175.171 176.300 -0.348 0.000 0.986 230 R CA -0.625 55.214 56.100 -0.435 0.000 0.847 230 R CB 1.349 31.210 30.300 -0.733 0.000 1.111 230 R HN 0.490 nan 8.270 nan 0.000 0.452 231 L N 4.629 125.649 121.223 -0.337 0.000 2.331 231 L HA 0.305 4.643 4.340 -0.003 0.000 0.278 231 L C -0.103 176.615 176.870 -0.253 0.000 1.106 231 L CA -0.240 54.438 54.840 -0.270 0.000 0.824 231 L CB 0.690 42.559 42.059 -0.317 0.000 1.142 231 L HN 0.436 nan 8.230 nan 0.000 0.443 232 I N 5.101 125.566 120.570 -0.176 0.000 2.464 232 I HA 0.333 4.501 4.170 -0.003 0.000 0.277 232 I C -2.318 173.929 176.117 0.216 0.000 1.040 232 I CA -2.075 59.177 61.300 -0.081 0.000 1.153 232 I CB 1.019 38.880 38.000 -0.231 0.000 1.274 232 I HN 0.288 nan 8.210 nan 0.000 0.469 233 P HA 0.398 nan 4.420 nan 0.000 0.286 233 P C -0.089 177.264 177.300 0.088 0.000 1.261 233 P CA -0.566 62.513 63.100 -0.035 0.000 0.821 233 P CB 2.120 33.527 31.700 -0.489 0.000 1.013 234 I N 2.560 122.992 120.570 -0.231 0.000 2.581 234 I HA 0.241 4.409 4.170 -0.003 0.000 0.288 234 I C -0.409 175.567 176.117 -0.234 0.000 1.047 234 I CA -0.457 60.394 61.300 -0.747 0.000 1.374 234 I CB 0.309 37.508 38.000 -1.335 0.000 1.423 234 I HN 0.102 nan 8.210 nan 0.000 0.549 235 I N 6.125 126.523 120.570 -0.286 0.000 2.498 235 I HA 0.369 4.537 4.170 -0.003 0.000 0.290 235 I C -0.799 175.221 176.117 -0.161 0.000 1.032 235 I CA -0.567 60.590 61.300 -0.240 0.000 1.073 235 I CB 1.626 39.478 38.000 -0.247 0.000 1.251 235 I HN 0.475 nan 8.210 nan 0.000 0.426 236 D N 3.556 123.890 120.400 -0.111 0.000 2.217 236 D HA 0.457 5.095 4.640 -0.003 0.000 0.248 236 D C 0.878 177.257 176.300 0.131 0.000 1.008 236 D CA -0.389 53.614 54.000 0.005 0.000 0.914 236 D CB 2.347 43.170 40.800 0.038 0.000 1.182 236 D HN 0.585 nan 8.370 nan 0.000 0.451 237 A N 1.690 124.600 122.820 0.150 0.000 1.902 237 A HA 0.051 4.368 4.320 -0.003 0.000 0.217 237 A C 1.299 179.084 177.584 0.334 0.000 1.181 237 A CA 1.436 53.613 52.037 0.233 0.000 0.623 237 A CB -0.676 18.440 19.000 0.194 0.000 0.818 237 A HN 0.512 nan 8.150 nan 0.000 0.443 238 G N -0.413 108.553 108.800 0.276 0.000 2.355 238 G HA2 0.459 4.417 3.960 -0.003 0.000 0.276 238 G HA3 0.459 4.417 3.960 -0.003 0.000 0.276 238 G C -0.564 174.418 174.900 0.137 0.000 1.198 238 G CA -0.238 44.982 45.100 0.200 0.000 0.876 238 G HN 0.186 nan 8.290 nan 0.000 0.478 239 V N 3.779 123.786 119.914 0.155 0.000 2.364 239 V HA 0.182 4.300 4.120 -0.003 0.000 0.272 239 V C 0.835 176.981 176.094 0.086 0.000 1.036 239 V CA -0.879 61.571 62.300 0.250 0.000 0.880 239 V CB 1.081 33.205 31.823 0.502 0.000 0.991 239 V HN 0.832 nan 8.190 nan 0.000 0.460 240 K N 4.023 124.513 120.400 0.150 0.000 2.511 240 K HA 0.069 4.386 4.320 -0.003 0.000 0.280 240 K C -0.358 176.180 176.600 -0.103 0.000 1.008 240 K CA -0.195 56.080 56.287 -0.021 0.000 1.050 240 K CB 0.535 33.006 32.500 -0.049 0.000 0.889 240 K HN 0.502 nan 8.250 nan 0.000 0.484 241 V N 5.388 125.055 119.914 -0.412 0.000 2.397 241 V HA 0.077 4.195 4.120 -0.003 0.000 0.262 241 V C 0.092 175.794 176.094 -0.654 0.000 1.047 241 V CA 0.373 62.212 62.300 -0.767 0.000 1.003 241 V CB 0.052 31.470 31.823 -0.675 0.000 1.037 241 V HN 0.850 nan 8.190 nan 0.000 0.480 242 E N 4.059 123.751 120.200 -0.847 0.000 2.349 242 E HA 0.321 4.669 4.350 -0.003 0.000 0.290 242 E C -0.781 175.697 176.600 -0.204 0.000 0.901 242 E CA -0.953 55.229 56.400 -0.364 0.000 0.800 242 E CB 1.245 30.860 29.700 -0.141 0.000 1.303 242 E HN 0.475 nan 8.360 nan 0.000 0.397 243 K N 2.195 122.550 120.400 -0.074 0.000 2.511 243 K HA 0.221 4.539 4.320 -0.003 0.000 0.280 243 K C 0.936 177.626 176.600 0.150 0.000 1.008 243 K CA 2.046 58.409 56.287 0.128 0.000 1.050 243 K CB 0.338 32.891 32.500 0.088 0.000 0.889 243 K HN 0.770 nan 8.250 nan 0.000 0.484 244 G N 2.966 111.893 108.800 0.212 0.000 2.241 244 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.244 244 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.244 244 G C -0.511 174.529 174.900 0.233 0.000 0.998 244 G CA 0.267 45.471 45.100 0.172 0.000 0.621 244 G HN 0.643 nan 8.290 nan 0.000 0.519 245 Y N 2.825 123.204 120.300 0.131 0.000 2.537 245 Y HA 0.505 5.053 4.550 -0.004 0.000 0.339 245 Y C 1.344 177.369 175.900 0.210 0.000 1.066 245 Y CA 0.070 58.248 58.100 0.131 0.000 1.357 245 Y CB 0.551 39.073 38.460 0.104 0.000 1.175 245 Y HN 0.434 nan 8.280 nan 0.000 0.525 246 E N 3.277 123.541 120.200 0.108 0.000 2.058 246 E HA -0.175 4.173 4.350 -0.003 0.000 0.194 246 E C 1.618 178.177 176.600 -0.069 0.000 0.997 246 E CA 1.968 58.378 56.400 0.017 0.000 0.801 246 E CB 0.150 29.871 29.700 0.035 0.000 0.746 246 E HN 0.688 nan 8.360 nan 0.000 0.450 247 V N 0.612 120.328 119.914 -0.329 0.000 2.287 247 V HA -0.297 3.821 4.120 -0.003 0.000 0.248 247 V C 2.166 178.332 176.094 0.121 0.000 1.053 247 V CA 2.238 64.454 62.300 -0.140 0.000 1.027 247 V CB -0.880 30.761 31.823 -0.303 0.000 0.646 247 V HN 0.436 nan 8.190 nan 0.000 0.447 248 Y N 1.295 121.401 120.300 -0.323 0.000 2.128 248 Y HA -0.227 4.320 4.550 -0.004 0.000 0.284 248 Y C 2.644 178.678 175.900 0.222 0.000 1.154 248 Y CA 2.098 60.291 58.100 0.155 0.000 1.149 248 Y CB -0.267 38.255 38.460 0.104 0.000 0.976 248 Y HN 0.237 nan 8.280 nan 0.000 0.505 249 E N 0.598 120.787 120.200 -0.019 0.000 2.051 249 E HA -0.211 4.137 4.350 -0.003 0.000 0.192 249 E C 2.082 178.585 176.600 -0.161 0.000 0.991 249 E CA 1.701 58.026 56.400 -0.124 0.000 0.799 249 E CB -0.339 29.377 29.700 0.027 0.000 0.748 249 E HN 0.704 nan 8.360 nan 0.000 0.449 250 E N 0.027 120.190 120.200 -0.061 0.000 2.085 250 E HA -0.142 4.206 4.350 -0.003 0.000 0.194 250 E C 2.138 178.459 176.600 -0.466 0.000 0.994 250 E CA 1.047 57.370 56.400 -0.128 0.000 0.801 250 E CB -0.265 29.544 29.700 0.182 0.000 0.743 250 E HN 0.305 nan 8.360 nan 0.000 0.453 251 G N 0.725 109.237 108.800 -0.480 0.000 2.408 251 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.217 251 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.217 251 G C 1.723 176.120 174.900 -0.837 0.000 1.150 251 G CA 0.608 45.012 45.100 -1.159 0.000 0.776 251 G HN 0.101 nan 8.290 nan 0.000 0.542 252 V N 0.934 120.621 119.914 -0.378 0.000 2.244 252 V HA -0.143 3.975 4.120 -0.003 0.000 0.244 252 V C 2.648 178.546 176.094 -0.327 0.000 1.042 252 V CA 2.288 64.433 62.300 -0.258 0.000 1.006 252 V CB -0.508 31.132 31.823 -0.306 0.000 0.641 252 V HN 0.453 nan 8.190 nan 0.000 0.446 253 K N 0.202 120.401 120.400 -0.334 0.000 2.089 253 K HA -0.242 4.076 4.320 -0.003 0.000 0.210 253 K C 1.534 177.886 176.600 -0.414 0.000 1.048 253 K CA 2.124 58.226 56.287 -0.308 0.000 0.926 253 K CB -0.160 32.186 32.500 -0.256 0.000 0.714 253 K HN 0.448 nan 8.250 nan 0.000 0.448 254 N N 0.822 119.124 118.700 -0.663 0.000 2.230 254 N HA 0.004 4.742 4.740 -0.003 0.000 0.202 254 N C -0.685 174.272 175.510 -0.922 0.000 1.119 254 N CA 0.134 52.627 53.050 -0.927 0.000 0.851 254 N CB 0.454 38.019 38.487 -1.537 0.000 0.990 254 N HN 0.195 nan 8.380 nan 0.000 0.497 255 N N 0.618 118.944 118.700 -0.623 0.000 2.738 255 N HA -0.211 4.527 4.740 -0.003 0.000 0.249 255 N C -0.384 174.932 175.510 -0.324 0.000 1.047 255 N CA 0.474 53.298 53.050 -0.376 0.000 0.707 255 N CB -1.532 36.813 38.487 -0.237 0.000 0.937 255 N HN 0.359 nan 8.380 nan 0.000 0.545 256 Y N -1.275 118.694 120.300 -0.553 0.000 2.482 256 Y HA 0.277 4.825 4.550 -0.003 0.000 0.270 256 Y C 0.853 176.520 175.900 -0.387 0.000 1.152 256 Y CA -0.206 57.542 58.100 -0.588 0.000 1.292 256 Y CB 0.226 37.992 38.460 -1.157 0.000 1.070 256 Y HN 0.062 nan 8.280 nan 0.000 0.528 257 F N -1.302 118.676 119.950 0.047 0.000 2.403 257 F HA 0.356 4.880 4.527 -0.004 0.000 0.326 257 F C 0.661 176.511 175.800 0.083 0.000 1.081 257 F CA -1.897 56.156 58.000 0.087 0.000 1.041 257 F CB 0.231 39.222 39.000 -0.015 0.000 1.234 257 F HN -0.320 nan 8.300 nan 0.000 0.503 258 C N 2.206 121.727 119.300 0.368 0.000 2.653 258 C HA 0.296 4.754 4.460 -0.003 0.000 0.421 258 C C 0.401 175.526 174.990 0.225 0.000 1.334 258 C CA -0.826 58.347 59.018 0.259 0.000 1.885 258 C CB -0.863 27.033 27.740 0.261 0.000 2.645 258 C HN 0.608 nan 8.230 nan 0.000 0.601 259 K N 2.161 122.703 120.400 0.235 0.000 2.208 259 K HA 0.488 4.805 4.320 -0.003 0.000 0.247 259 K C 0.139 176.931 176.600 0.321 0.000 0.953 259 K CA -0.561 55.852 56.287 0.210 0.000 0.837 259 K CB 1.376 33.947 32.500 0.120 0.000 1.131 259 K HN 0.604 nan 8.250 nan 0.000 0.431 260 R N 0.898 121.568 120.500 0.284 0.000 2.738 260 R HA -0.028 4.310 4.340 -0.003 0.000 0.275 260 R C 1.284 177.691 176.300 0.178 0.000 1.121 260 R CA 0.002 56.292 56.100 0.317 0.000 1.207 260 R CB 0.287 30.746 30.300 0.265 0.000 1.141 260 R HN 0.753 nan 8.270 nan 0.000 0.571 261 E N 0.812 121.108 120.200 0.160 0.000 2.160 261 E HA -0.219 4.129 4.350 -0.003 0.000 0.195 261 E C 0.730 177.277 176.600 -0.088 0.000 0.991 261 E CA 1.772 58.107 56.400 -0.108 0.000 0.810 261 E CB 0.057 29.766 29.700 0.016 0.000 0.742 261 E HN 0.573 nan 8.360 nan 0.000 0.466 262 D N -1.411 118.989 120.400 -0.000 0.000 2.349 262 D HA 0.020 4.657 4.640 -0.003 0.000 0.224 262 D C 1.250 177.543 176.300 -0.012 0.000 1.029 262 D CA 0.827 54.824 54.000 -0.006 0.000 0.879 262 D CB 0.116 40.927 40.800 0.018 0.000 0.906 262 D HN 0.305 nan 8.370 nan 0.000 0.528 263 G N 0.147 108.940 108.800 -0.012 0.000 2.179 263 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.260 263 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.260 263 G C 0.408 175.311 174.900 0.006 0.000 0.977 263 G CA 0.480 45.574 45.100 -0.011 0.000 0.641 263 G HN 0.866 nan 8.290 nan 0.000 0.533 264 S N 0.307 116.022 115.700 0.025 0.000 2.585 264 S HA 0.484 4.952 4.470 -0.003 0.000 0.273 264 S C -0.152 174.459 174.600 0.018 0.000 1.339 264 S CA -0.328 57.882 58.200 0.017 0.000 1.028 264 S CB 1.519 64.737 63.200 0.030 0.000 0.906 264 S HN 0.175 nan 8.310 nan 0.000 0.528 265 D N 1.932 122.288 120.400 -0.073 0.000 2.358 265 D HA 0.148 4.786 4.640 -0.003 0.000 0.258 265 D C -0.165 176.055 176.300 -0.133 0.000 1.223 265 D CA 0.065 53.931 54.000 -0.223 0.000 0.886 265 D CB 0.001 40.390 40.800 -0.685 0.000 1.120 265 D HN 0.550 nan 8.370 nan 0.000 0.482 266 F N 3.022 122.886 119.950 -0.144 0.000 2.607 266 F HA 0.006 4.531 4.527 -0.004 0.000 0.374 266 F C -0.209 175.517 175.800 -0.124 0.000 1.104 266 F CA -0.011 57.923 58.000 -0.111 0.000 1.296 266 F CB 0.515 39.430 39.000 -0.142 0.000 1.085 266 F HN 0.025 nan 8.300 nan 0.000 0.584 267 V N 6.347 125.689 119.914 -0.954 0.000 2.384 267 V HA 0.715 4.833 4.120 -0.003 0.000 0.287 267 V C -0.116 175.274 176.094 -1.173 0.000 1.020 267 V CA -0.553 61.269 62.300 -0.797 0.000 0.850 267 V CB 0.841 32.399 31.823 -0.441 0.000 0.987 267 V HN 1.012 nan 8.190 nan 0.000 0.436 268 A N 3.974 126.202 122.820 -0.986 0.000 2.343 268 A HA 0.908 5.226 4.320 -0.003 0.000 0.316 268 A C 0.069 177.234 177.584 -0.699 0.000 1.104 268 A CA -0.443 51.138 52.037 -0.761 0.000 0.768 268 A CB 1.448 20.097 19.000 -0.586 0.000 1.213 268 A HN 1.262 nan 8.150 nan 0.000 0.456 269 A N 2.095 124.463 122.820 -0.755 0.000 2.409 269 A HA 0.606 4.924 4.320 -0.003 0.000 0.267 269 A C 0.247 177.305 177.584 -0.878 0.000 1.127 269 A CA -0.029 51.513 52.037 -0.825 0.000 0.795 269 A CB -0.145 18.052 19.000 -1.338 0.000 1.061 269 A HN 1.319 nan 8.150 nan 0.000 0.502 270 V N 1.006 120.405 119.914 -0.858 0.000 3.856 270 V HA 0.290 4.408 4.120 -0.003 0.000 0.302 270 V C 1.004 176.602 176.094 -0.826 0.000 1.389 270 V CA -0.708 60.763 62.300 -1.382 0.000 0.964 270 V CB -0.412 30.806 31.823 -1.009 0.000 1.227 270 V HN 1.096 nan 8.190 nan 0.000 0.474 271 W N 0.486 121.499 121.300 -0.479 0.000 2.305 271 W HA -0.079 4.579 4.660 -0.003 0.000 0.308 271 W C -0.707 175.543 176.519 -0.447 0.000 1.226 271 W CA 1.692 58.769 57.345 -0.447 0.000 1.253 271 W CB -1.514 27.561 29.460 -0.642 0.000 1.146 271 W HN 0.482 nan 8.180 nan 0.000 0.507 272 P HA 0.247 nan 4.420 nan 0.000 0.257 272 P C 0.790 178.083 177.300 -0.013 0.000 1.281 272 P CA 1.271 64.427 63.100 0.093 0.000 0.826 272 P CB 0.233 31.966 31.700 0.055 0.000 1.237 273 G N 0.523 109.272 108.800 -0.085 0.000 2.509 273 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.256 273 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.256 273 G C -0.932 173.810 174.900 -0.264 0.000 1.152 273 G CA -0.368 44.659 45.100 -0.121 0.000 0.951 273 G HN 0.179 nan 8.290 nan 0.000 0.559 274 D N 2.356 122.603 120.400 -0.255 0.000 2.450 274 D HA 0.490 5.128 4.640 -0.003 0.000 0.247 274 D C 1.051 177.081 176.300 -0.451 0.000 1.162 274 D CA 1.419 55.200 54.000 -0.366 0.000 0.879 274 D CB 0.910 41.522 40.800 -0.313 0.000 1.163 274 D HN 0.865 nan 8.370 nan 0.000 0.472 275 T N -0.104 114.104 114.554 -0.576 0.000 2.887 275 T HA 0.498 4.846 4.350 -0.003 0.000 0.292 275 T C -0.503 173.698 174.700 -0.831 0.000 1.087 275 T CA -0.931 60.796 62.100 -0.623 0.000 1.009 275 T CB 1.710 70.295 68.868 -0.472 0.000 1.203 275 T HN 0.240 nan 8.240 nan 0.000 0.518 276 H N 0.072 118.752 119.070 -0.650 0.000 2.529 276 H HA 0.577 5.131 4.556 -0.004 0.000 0.348 276 H C -0.992 173.996 175.328 -0.567 0.000 1.152 276 H CA -1.209 54.346 56.048 -0.821 0.000 1.202 276 H CB 0.974 29.916 29.762 -1.368 0.000 1.562 276 H HN 0.499 nan 8.280 nan 0.000 0.515 277 F N 2.300 122.262 119.950 0.019 0.000 2.410 277 F HA 0.309 4.833 4.527 -0.004 0.000 0.349 277 F C -1.872 174.221 175.800 0.490 0.000 1.117 277 F CA -2.981 55.138 58.000 0.198 0.000 1.104 277 F CB 0.622 39.665 39.000 0.071 0.000 1.122 277 F HN 0.239 nan 8.300 nan 0.000 0.483 278 P HA -0.010 nan 4.420 nan 0.000 0.266 278 P C -0.230 177.292 177.300 0.370 0.000 1.195 278 P CA 0.006 63.440 63.100 0.556 0.000 0.768 278 P CB 0.680 32.504 31.700 0.207 0.000 0.838 282 N N 1.495 120.228 118.700 0.054 0.000 2.419 282 N HA 0.236 4.974 4.740 -0.003 0.000 0.264 282 N C -1.969 173.543 175.510 0.003 0.000 1.031 282 N CA -1.422 51.663 53.050 0.059 0.000 0.951 282 N CB 2.312 40.862 38.487 0.105 0.000 1.101 282 N HN -0.150 nan 8.380 nan 0.000 0.488 283 P HA -0.160 nan 4.420 nan 0.000 0.216 283 P C 1.008 178.288 177.300 -0.033 0.000 1.153 283 P CA 1.194 64.276 63.100 -0.031 0.000 0.858 283 P CB 0.332 32.022 31.700 -0.018 0.000 0.789 284 E N -0.333 119.864 120.200 -0.005 0.000 2.051 284 E HA -0.205 4.143 4.350 -0.003 0.000 0.192 284 E C 1.947 178.429 176.600 -0.197 0.000 0.991 284 E CA 1.283 57.676 56.400 -0.011 0.000 0.799 284 E CB -0.538 29.228 29.700 0.111 0.000 0.748 284 E HN 0.058 nan 8.360 nan 0.000 0.449 285 A N 1.361 124.062 122.820 -0.199 0.000 1.902 285 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 285 A C 2.199 179.742 177.584 -0.067 0.000 1.181 285 A CA 1.417 53.258 52.037 -0.327 0.000 0.623 285 A CB -0.502 18.476 19.000 -0.037 0.000 0.818 285 A HN 0.179 nan 8.150 nan 0.000 0.443 286 R N -0.470 119.996 120.500 -0.057 0.000 2.083 286 R HA -0.186 4.152 4.340 -0.003 0.000 0.237 286 R C 2.425 178.699 176.300 -0.044 0.000 1.137 286 R CA 1.914 57.983 56.100 -0.052 0.000 0.951 286 R CB -0.302 29.929 30.300 -0.115 0.000 0.851 286 R HN 0.676 nan 8.270 nan 0.000 0.434 287 K N -0.108 120.252 120.400 -0.066 0.000 2.097 287 K HA -0.216 4.102 4.320 -0.003 0.000 0.206 287 K C 1.942 178.510 176.600 -0.053 0.000 1.049 287 K CA 1.686 57.933 56.287 -0.067 0.000 0.933 287 K CB -0.353 32.119 32.500 -0.047 0.000 0.717 287 K HN 0.261 nan 8.250 nan 0.000 0.442 288 W N 0.573 121.697 121.300 -0.293 0.000 2.379 288 W HA -0.188 4.470 4.660 -0.003 0.000 0.307 288 W C 1.636 178.023 176.519 -0.219 0.000 1.200 288 W CA 1.397 58.552 57.345 -0.317 0.000 1.297 288 W CB -0.504 28.568 29.460 -0.646 0.000 1.140 288 W HN 0.115 nan 8.180 nan 0.000 0.507 289 F N 1.394 121.082 119.950 -0.438 0.000 2.113 289 F HA 0.015 4.540 4.527 -0.003 0.000 0.297 289 F C 2.419 177.984 175.800 -0.393 0.000 1.103 289 F CA 2.718 60.348 58.000 -0.617 0.000 1.248 289 F CB -0.973 37.906 39.000 -0.202 0.000 0.999 289 F HN -0.063 nan 8.300 nan 0.000 0.475 290 G N -0.397 108.323 108.800 -0.134 0.000 2.442 290 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.219 290 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.219 290 G C 1.283 176.013 174.900 -0.283 0.000 1.141 290 G CA 1.111 46.077 45.100 -0.223 0.000 0.763 290 G HN 0.317 nan 8.290 nan 0.000 0.554 291 D N 0.382 120.596 120.400 -0.310 0.000 2.263 291 D HA -0.040 4.598 4.640 -0.003 0.000 0.208 291 D C 2.370 178.436 176.300 -0.389 0.000 0.971 291 D CA 0.550 54.387 54.000 -0.272 0.000 0.867 291 D CB 0.032 40.714 40.800 -0.196 0.000 0.929 291 D HN 0.138 nan 8.370 nan 0.000 0.492 292 K N -0.090 119.864 120.400 -0.743 0.000 2.283 292 K HA -0.098 4.220 4.320 -0.003 0.000 0.202 292 K C 1.632 177.673 176.600 -0.931 0.000 1.048 292 K CA 0.372 55.971 56.287 -1.146 0.000 0.948 292 K CB -0.368 30.778 32.500 -2.257 0.000 0.742 292 K HN 0.368 nan 8.250 nan 0.000 0.458 293 Y N 1.094 120.981 120.300 -0.688 0.000 2.497 293 Y HA -0.102 4.445 4.550 -0.004 0.000 0.292 293 Y C 2.232 178.090 175.900 -0.070 0.000 1.137 293 Y CA 0.814 58.729 58.100 -0.308 0.000 1.285 293 Y CB -0.201 38.008 38.460 -0.419 0.000 0.991 293 Y HN 0.024 nan 8.280 nan 0.000 0.556 294 R N -0.809 119.713 120.500 0.037 0.000 2.139 294 R HA -0.234 4.104 4.340 -0.003 0.000 0.243 294 R C 2.014 178.391 176.300 0.127 0.000 1.145 294 R CA 1.809 57.956 56.100 0.080 0.000 0.976 294 R CB -0.775 29.541 30.300 0.025 0.000 0.866 294 R HN 0.368 nan 8.270 nan 0.000 0.449 295 F N 1.011 120.947 119.950 -0.022 0.000 2.120 295 F HA -0.227 4.298 4.527 -0.002 0.000 0.300 295 F C 1.577 177.462 175.800 0.141 0.000 1.095 295 F CA 1.648 59.670 58.000 0.036 0.000 1.249 295 F CB -0.140 38.861 39.000 0.002 0.000 0.995 295 F HN -0.071 nan 8.300 nan 0.000 0.480 296 L N -0.598 120.664 121.223 0.064 0.000 2.202 296 L HA -0.052 4.286 4.340 -0.003 0.000 0.205 296 L C 2.420 179.391 176.870 0.168 0.000 1.083 296 L CA 0.601 55.489 54.840 0.079 0.000 0.790 296 L CB -0.472 41.852 42.059 0.441 0.000 0.942 296 L HN 0.107 nan 8.230 nan 0.000 0.452 297 I N 0.228 120.967 120.570 0.281 0.000 2.163 297 I HA -0.298 3.870 4.170 -0.003 0.000 0.243 297 I C 1.672 177.867 176.117 0.129 0.000 1.085 297 I CA 1.249 62.702 61.300 0.255 0.000 1.347 297 I CB -0.388 37.778 38.000 0.276 0.000 1.044 297 I HN 0.239 nan 8.210 nan 0.000 0.408 298 D N 0.554 121.002 120.400 0.081 0.000 2.384 298 D HA -0.152 4.486 4.640 -0.003 0.000 0.222 298 D C 1.711 178.007 176.300 -0.005 0.000 0.976 298 D CA 0.904 54.928 54.000 0.039 0.000 0.915 298 D CB -0.139 40.682 40.800 0.036 0.000 0.896 298 D HN 0.518 nan 8.370 nan 0.000 0.523 299 Q N -1.083 118.700 119.800 -0.028 0.000 2.247 299 Q HA 0.314 4.652 4.340 -0.003 0.000 0.204 299 Q C 0.877 176.822 176.000 -0.092 0.000 0.872 299 Q CA 0.268 56.043 55.803 -0.046 0.000 0.951 299 Q CB 1.253 29.993 28.738 0.003 0.000 1.099 299 Q HN 0.224 nan 8.270 nan 0.000 0.501 300 G N 1.097 109.859 108.800 -0.062 0.000 2.148 300 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.203 300 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.203 300 G C 0.006 174.824 174.900 -0.136 0.000 0.993 300 G CA -0.564 44.472 45.100 -0.108 0.000 0.661 300 G HN 0.207 nan 8.290 nan 0.000 0.518 301 I N 1.092 121.614 120.570 -0.079 0.000 2.474 301 I HA 0.296 4.464 4.170 -0.003 0.000 0.287 301 I C 1.014 177.078 176.117 -0.087 0.000 1.048 301 I CA 0.049 61.259 61.300 -0.150 0.000 1.383 301 I CB 1.092 39.005 38.000 -0.145 0.000 1.412 301 I HN 0.259 nan 8.210 nan 0.000 0.531 302 E N 3.640 123.739 120.200 -0.168 0.000 2.583 302 E HA 0.373 4.721 4.350 -0.003 0.000 0.213 302 E C 0.510 177.178 176.600 0.112 0.000 0.989 302 E CA -0.240 56.171 56.400 0.017 0.000 0.991 302 E CB 1.287 30.923 29.700 -0.108 0.000 1.040 302 E HN 0.840 nan 8.360 nan 0.000 0.481 303 G N 0.550 109.179 108.800 -0.286 0.000 2.547 303 G HA2 0.541 4.499 3.960 -0.003 0.000 0.291 303 G HA3 0.541 4.499 3.960 -0.003 0.000 0.291 303 G C -1.609 172.918 174.900 -0.622 0.000 1.471 303 G CA -0.728 44.259 45.100 -0.188 0.000 0.798 303 G HN 0.009 nan 8.290 nan 0.000 0.504 304 F N -1.161 118.953 119.950 0.274 0.000 2.711 304 F HA 0.782 5.308 4.527 -0.002 0.000 0.313 304 F C -0.863 175.053 175.800 0.193 0.000 1.141 304 F CA -0.837 57.333 58.000 0.284 0.000 0.941 304 F CB 2.113 41.346 39.000 0.388 0.000 1.349 304 F HN 0.801 nan 8.300 nan 0.000 0.464 305 W N 0.888 122.214 121.300 0.044 0.000 3.022 305 W HA 0.684 5.341 4.660 -0.003 0.000 0.335 305 W C -2.302 174.181 176.519 -0.059 0.000 1.133 305 W CA -0.856 56.294 57.345 -0.324 0.000 1.219 305 W CB 1.120 29.940 29.460 -1.067 0.000 1.409 305 W HN 0.448 nan 8.180 nan 0.000 0.507 306 N N 3.411 122.124 118.700 0.022 0.000 2.421 306 N HA 0.321 5.059 4.740 -0.003 0.000 0.285 306 N C -1.372 174.113 175.510 -0.042 0.000 1.027 306 N CA -0.450 52.608 53.050 0.013 0.000 0.918 306 N CB 1.495 40.077 38.487 0.158 0.000 1.152 306 N HN 0.540 nan 8.380 nan 0.000 0.485 310 E N 0.905 121.112 120.200 0.012 0.000 2.072 310 E HA 0.100 4.448 4.350 -0.003 0.000 0.191 310 E C -1.758 174.673 176.600 -0.282 0.000 0.985 310 E CA 1.114 57.494 56.400 -0.032 0.000 0.801 310 E CB -0.867 28.906 29.700 0.122 0.000 0.750 310 E HN 0.546 nan 8.360 nan 0.000 0.452 311 P HA 0.204 nan 4.420 nan 0.000 0.288 311 P C -0.970 176.221 177.300 -0.181 0.000 1.267 311 P CA -0.227 62.478 63.100 -0.659 0.000 0.815 311 P CB 1.545 32.161 31.700 -1.806 0.000 0.989 312 A N 4.038 126.804 122.820 -0.090 0.000 2.462 312 A HA 0.445 4.763 4.320 -0.003 0.000 0.243 312 A C 0.152 177.735 177.584 -0.002 0.000 1.076 312 A CA -0.119 51.941 52.037 0.038 0.000 0.773 312 A CB -0.543 18.465 19.000 0.013 0.000 1.010 312 A HN 0.524 nan 8.150 nan 0.000 0.493 313 I N 2.810 123.424 120.570 0.073 0.000 2.497 313 I HA 0.213 4.381 4.170 -0.003 0.000 0.284 313 I C -0.153 176.020 176.117 0.093 0.000 1.060 313 I CA -0.434 60.869 61.300 0.005 0.000 1.071 313 I CB 1.489 39.519 38.000 0.051 0.000 1.216 313 I HN 0.660 nan 8.210 nan 0.000 0.442 314 F N 5.326 125.152 119.950 -0.207 0.000 2.134 314 F HA -0.068 4.457 4.527 -0.004 0.000 0.299 314 F C 0.688 176.485 175.800 -0.004 0.000 1.097 314 F CA 0.524 58.424 58.000 -0.165 0.000 1.264 314 F CB -0.667 38.156 39.000 -0.296 0.000 1.001 314 F HN 0.480 nan 8.300 nan 0.000 0.479 315 Y N -3.864 116.494 120.300 0.096 0.000 2.732 315 Y HA 0.489 5.037 4.550 -0.003 0.000 0.342 315 Y C -0.521 175.343 175.900 -0.061 0.000 1.203 315 Y CA -2.145 55.966 58.100 0.019 0.000 1.092 315 Y CB 0.307 38.777 38.460 0.016 0.000 1.345 315 Y HN -0.149 nan 8.280 nan 0.000 0.458 316 S N -0.121 115.669 115.700 0.150 0.000 2.722 316 S HA 0.480 4.947 4.470 -0.003 0.000 0.292 316 S C 0.375 175.035 174.600 0.100 0.000 1.135 316 S CA -0.077 58.114 58.200 -0.016 0.000 1.003 316 S CB 1.482 64.712 63.200 0.050 0.000 1.067 316 S HN 0.766 nan 8.310 nan 0.000 0.546 317 S N 0.966 116.635 115.700 -0.051 0.000 2.383 317 S HA -0.123 4.344 4.470 -0.003 0.000 0.229 317 S C 1.642 176.256 174.600 0.023 0.000 1.030 317 S CA 1.791 59.990 58.200 -0.003 0.000 1.002 317 S CB -0.630 62.529 63.200 -0.068 0.000 0.829 317 S HN 0.819 nan 8.310 nan 0.000 0.467 318 E N 1.146 121.367 120.200 0.035 0.000 2.047 318 E HA 0.002 4.350 4.350 -0.003 0.000 0.191 318 E C 2.349 178.979 176.600 0.050 0.000 0.987 318 E CA 1.047 57.479 56.400 0.054 0.000 0.799 318 E CB -0.789 28.965 29.700 0.090 0.000 0.752 318 E HN 0.504 nan 8.360 nan 0.000 0.449 319 G N 0.787 109.629 108.800 0.070 0.000 2.418 319 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.217 319 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.217 319 G C 1.539 176.450 174.900 0.018 0.000 1.158 319 G CA 0.683 45.819 45.100 0.060 0.000 0.771 319 G HN 0.179 nan 8.290 nan 0.000 0.545 320 L N 1.295 122.515 121.223 -0.004 0.000 2.017 320 L HA 0.146 4.483 4.340 -0.003 0.000 0.208 320 L C 3.109 179.932 176.870 -0.079 0.000 1.073 320 L CA 2.146 56.897 54.840 -0.148 0.000 0.745 320 L CB -0.644 41.243 42.059 -0.285 0.000 0.894 320 L HN 0.231 nan 8.230 nan 0.000 0.432 321 A N -0.744 122.058 122.820 -0.031 0.000 1.883 321 A HA -0.259 4.059 4.320 -0.003 0.000 0.217 321 A C 2.150 179.739 177.584 0.008 0.000 1.186 321 A CA 1.967 53.997 52.037 -0.011 0.000 0.624 321 A CB -0.707 18.295 19.000 0.002 0.000 0.822 321 A HN 0.614 nan 8.150 nan 0.000 0.444 322 E N -0.317 119.892 120.200 0.015 0.000 2.085 322 E HA -0.144 4.204 4.350 -0.003 0.000 0.194 322 E C 2.326 178.960 176.600 0.057 0.000 0.994 322 E CA 1.058 57.475 56.400 0.027 0.000 0.801 322 E CB -0.319 29.386 29.700 0.007 0.000 0.743 322 E HN 0.631 nan 8.360 nan 0.000 0.453 323 A N 1.529 124.370 122.820 0.035 0.000 1.902 323 A HA -0.221 4.097 4.320 -0.003 0.000 0.217 323 A C 1.952 179.581 177.584 0.074 0.000 1.181 323 A CA 1.503 53.579 52.037 0.064 0.000 0.623 323 A CB -0.268 18.734 19.000 0.002 0.000 0.818 323 A HN 0.046 nan 8.150 nan 0.000 0.443 324 K N -0.627 119.785 120.400 0.020 0.000 2.097 324 K HA -0.133 4.185 4.320 -0.003 0.000 0.205 324 K C 2.127 178.752 176.600 0.041 0.000 1.050 324 K CA 1.308 57.602 56.287 0.011 0.000 0.938 324 K CB -0.113 32.375 32.500 -0.019 0.000 0.718 324 K HN 0.672 nan 8.250 nan 0.000 0.442 325 E N 0.361 120.599 120.200 0.063 0.000 2.051 325 E HA -0.212 4.136 4.350 -0.003 0.000 0.192 325 E C 1.851 178.531 176.600 0.133 0.000 0.991 325 E CA 1.060 57.507 56.400 0.079 0.000 0.799 325 E CB -0.074 29.672 29.700 0.076 0.000 0.748 325 E HN 0.186 nan 8.360 nan 0.000 0.449 326 F N 1.226 121.174 119.950 -0.004 0.000 2.134 326 F HA -0.118 4.407 4.527 -0.004 0.000 0.299 326 F C 2.105 177.924 175.800 0.031 0.000 1.097 326 F CA 1.465 59.466 58.000 0.002 0.000 1.264 326 F CB -0.653 38.335 39.000 -0.019 0.000 1.001 326 F HN 0.068 nan 8.300 nan 0.000 0.479 327 A N 0.075 122.883 122.820 -0.020 0.000 1.978 327 A HA -0.076 4.242 4.320 -0.003 0.000 0.220 327 A C 2.513 180.085 177.584 -0.019 0.000 1.170 327 A CA 1.671 53.681 52.037 -0.045 0.000 0.636 327 A CB -1.762 17.247 19.000 0.015 0.000 0.810 327 A HN 0.494 nan 8.150 nan 0.000 0.448 328 G N -0.498 108.291 108.800 -0.019 0.000 2.408 328 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.217 328 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.217 328 G C 1.402 176.269 174.900 -0.054 0.000 1.150 328 G CA 0.957 46.040 45.100 -0.028 0.000 0.776 328 G HN 0.664 nan 8.290 nan 0.000 0.542 329 E N -0.383 119.777 120.200 -0.067 0.000 2.072 329 E HA -0.074 4.274 4.350 -0.003 0.000 0.191 329 E C 2.054 178.579 176.600 -0.125 0.000 0.985 329 E CA 0.708 57.056 56.400 -0.087 0.000 0.801 329 E CB -0.249 29.414 29.700 -0.062 0.000 0.750 329 E HN 0.388 nan 8.360 nan 0.000 0.452 330 F N 1.849 121.568 119.950 -0.385 0.000 2.095 330 F HA -0.216 4.309 4.527 -0.003 0.000 0.298 330 F C 2.206 177.872 175.800 -0.224 0.000 1.104 330 F CA 1.459 59.239 58.000 -0.368 0.000 1.232 330 F CB -0.614 38.117 39.000 -0.448 0.000 0.987 330 F HN -0.037 nan 8.300 nan 0.000 0.475 331 A N 0.641 123.313 122.820 -0.247 0.000 1.908 331 A HA -0.254 4.064 4.320 -0.003 0.000 0.218 331 A C 1.930 179.348 177.584 -0.278 0.000 1.181 331 A CA 2.304 54.163 52.037 -0.298 0.000 0.627 331 A CB -0.774 18.144 19.000 -0.135 0.000 0.818 331 A HN 0.559 nan 8.150 nan 0.000 0.445 332 K N 0.022 120.304 120.400 -0.196 0.000 2.387 332 K HA 0.190 4.508 4.320 -0.003 0.000 0.198 332 K C -0.184 176.322 176.600 -0.156 0.000 1.022 332 K CA 0.268 56.462 56.287 -0.154 0.000 1.128 332 K CB -0.138 32.302 32.500 -0.100 0.000 0.853 332 K HN 0.231 nan 8.250 nan 0.000 0.523 333 D N 1.649 121.928 120.400 -0.202 0.000 2.401 333 D HA -0.019 4.619 4.640 -0.003 0.000 0.254 333 D C 0.560 176.752 176.300 -0.179 0.000 1.192 333 D CA 0.307 54.201 54.000 -0.176 0.000 0.885 333 D CB 1.218 41.908 40.800 -0.183 0.000 1.147 333 D HN 0.341 nan 8.370 nan 0.000 0.478 334 T N 0.187 114.667 114.554 -0.124 0.000 2.990 334 T HA 0.119 4.467 4.350 -0.003 0.000 0.250 334 T C 0.977 175.629 174.700 -0.079 0.000 1.041 334 T CA -0.138 61.900 62.100 -0.103 0.000 1.010 334 T CB 0.068 68.889 68.868 -0.079 0.000 1.003 334 T HN 0.393 nan 8.240 nan 0.000 0.499 335 E N 1.315 121.470 120.200 -0.075 0.000 2.437 335 E HA 0.339 4.687 4.350 -0.003 0.000 0.195 335 E C 0.948 177.511 176.600 -0.061 0.000 1.029 335 E CA -0.242 56.126 56.400 -0.053 0.000 0.948 335 E CB -0.008 29.667 29.700 -0.041 0.000 1.082 335 E HN 0.655 nan 8.360 nan 0.000 0.456 336 G N 2.486 111.232 108.800 -0.090 0.000 2.305 336 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.287 336 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.287 336 G C 0.819 175.565 174.900 -0.257 0.000 1.036 336 G CA 0.851 45.876 45.100 -0.126 0.000 0.887 336 G HN 0.287 nan 8.290 nan 0.000 0.505 337 K N -1.242 119.026 120.400 -0.220 0.000 2.186 337 K HA 0.188 4.506 4.320 -0.003 0.000 0.202 337 K C 0.759 177.171 176.600 -0.313 0.000 1.052 337 K CA 0.623 56.782 56.287 -0.214 0.000 0.965 337 K CB 0.370 32.812 32.500 -0.097 0.000 0.746 337 K HN 0.455 nan 8.250 nan 0.000 0.457 338 I N 1.891 122.290 120.570 -0.285 0.000 2.328 338 I HA 0.082 4.250 4.170 -0.003 0.000 0.287 338 I C -0.159 175.764 176.117 -0.325 0.000 1.012 338 I CA -0.493 60.666 61.300 -0.235 0.000 1.195 338 I CB 1.025 38.961 38.000 -0.106 0.000 1.350 338 I HN 0.038 nan 8.210 nan 0.000 0.464 339 H N 7.295 126.141 119.070 -0.374 0.000 2.505 339 H HA 0.241 4.795 4.556 -0.004 0.000 0.351 339 H C -1.533 173.293 175.328 -0.837 0.000 1.151 339 H CA -1.989 53.556 56.048 -0.838 0.000 1.339 339 H CB 0.823 29.490 29.762 -1.825 0.000 1.483 339 H HN 0.335 nan 8.280 nan 0.000 0.558 340 P HA -0.151 nan 4.420 nan 0.000 0.218 340 P C 1.304 178.465 177.300 -0.232 0.000 1.148 340 P CA 1.398 64.266 63.100 -0.387 0.000 0.822 340 P CB -0.141 31.561 31.700 0.003 0.000 0.784 341 W N 0.511 121.823 121.300 0.021 0.000 2.402 341 W HA 0.285 4.942 4.660 -0.004 0.000 0.286 341 W C 1.056 177.599 176.519 0.041 0.000 1.221 341 W CA 0.266 57.625 57.345 0.024 0.000 1.257 341 W CB -1.607 27.872 29.460 0.032 0.000 1.120 341 W HN -0.126 nan 8.180 nan 0.000 0.551 345 A N 1.656 124.528 122.820 0.087 0.000 1.902 345 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 345 A C 1.390 178.995 177.584 0.036 0.000 1.181 345 A CA 1.500 53.579 52.037 0.070 0.000 0.623 345 A CB -0.276 18.773 19.000 0.081 0.000 0.818 345 A HN 0.104 nan 8.150 nan 0.000 0.443 349 D N 2.199 122.624 120.400 0.043 0.000 2.264 349 D HA -0.053 4.585 4.640 -0.003 0.000 0.208 349 D C 1.727 178.052 176.300 0.042 0.000 0.966 349 D CA 1.054 55.074 54.000 0.033 0.000 0.864 349 D CB 0.114 40.915 40.800 0.001 0.000 0.933 349 D HN 0.430 nan 8.370 nan 0.000 0.499 350 I N -2.376 118.226 120.570 0.054 0.000 3.251 350 I HA 0.100 4.268 4.170 -0.003 0.000 0.277 350 I C -0.077 176.107 176.117 0.111 0.000 1.268 350 I CA -0.077 61.269 61.300 0.077 0.000 1.449 350 I CB 0.071 38.120 38.000 0.082 0.000 1.083 350 I HN -0.281 nan 8.210 nan 0.000 0.464 351 V N 4.133 124.114 119.914 0.111 0.000 2.432 351 V HA 0.192 4.310 4.120 -0.003 0.000 0.271 351 V C 0.180 176.351 176.094 0.128 0.000 1.046 351 V CA -0.375 62.007 62.300 0.136 0.000 0.945 351 V CB 0.181 32.079 31.823 0.125 0.000 0.992 351 V HN 0.576 nan 8.190 nan 0.000 0.471 352 N N 2.095 120.873 118.700 0.131 0.000 2.725 352 N HA -0.174 4.564 4.740 -0.003 0.000 0.251 352 N C 0.330 175.915 175.510 0.125 0.000 1.031 352 N CA 1.240 54.398 53.050 0.179 0.000 0.720 352 N CB -0.818 37.847 38.487 0.297 0.000 0.930 352 N HN 0.857 nan 8.380 nan 0.000 0.543 353 S N 0.023 115.697 115.700 -0.044 0.000 2.531 353 S HA 0.314 4.782 4.470 -0.003 0.000 0.279 353 S C -0.936 173.649 174.600 -0.026 0.000 1.305 353 S CA -1.200 56.990 58.200 -0.015 0.000 1.058 353 S CB 1.183 64.374 63.200 -0.015 0.000 0.899 353 S HN -0.020 nan 8.310 nan 0.000 0.493 354 P HA -0.110 nan 4.420 nan 0.000 0.216 354 P C 0.876 178.195 177.300 0.032 0.000 1.150 354 P CA 1.327 64.489 63.100 0.103 0.000 0.843 354 P CB 0.084 31.814 31.700 0.049 0.000 0.787 355 E N -0.782 119.416 120.200 -0.003 0.000 2.110 355 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 355 E C 1.694 178.273 176.600 -0.036 0.000 0.988 355 E CA 1.140 57.532 56.400 -0.013 0.000 0.804 355 E CB -0.653 29.049 29.700 0.003 0.000 0.745 355 E HN 0.266 nan 8.360 nan 0.000 0.458 356 D N -0.362 119.989 120.400 -0.081 0.000 2.178 356 D HA -0.131 4.507 4.640 -0.003 0.000 0.202 356 D C 1.285 177.454 176.300 -0.218 0.000 0.974 356 D CA 0.907 54.858 54.000 -0.082 0.000 0.841 356 D CB -0.131 40.614 40.800 -0.092 0.000 0.953 356 D HN 0.277 nan 8.370 nan 0.000 0.478 357 Y N 1.176 121.431 120.300 -0.075 0.000 2.571 357 Y HA -0.031 4.517 4.550 -0.004 0.000 0.294 357 Y C 1.715 177.343 175.900 -0.453 0.000 1.141 357 Y CA 0.618 58.562 58.100 -0.261 0.000 1.308 357 Y CB -0.106 38.281 38.460 -0.121 0.000 1.002 357 Y HN 0.048 nan 8.280 nan 0.000 0.551 358 K N -0.334 119.934 120.400 -0.221 0.000 2.397 358 K HA 0.240 4.558 4.320 -0.003 0.000 0.202 358 K C 1.055 177.476 176.600 -0.299 0.000 1.022 358 K CA 0.009 56.123 56.287 -0.289 0.000 1.141 358 K CB 0.308 32.714 32.500 -0.157 0.000 0.857 358 K HN 0.253 nan 8.250 nan 0.000 0.514 359 R N 0.772 121.106 120.500 -0.276 0.000 2.300 359 R HA 0.152 4.490 4.340 -0.003 0.000 0.199 359 R C -0.012 176.240 176.300 -0.080 0.000 0.920 359 R CA 0.242 56.293 56.100 -0.081 0.000 1.046 359 R CB 0.127 30.499 30.300 0.119 0.000 0.984 359 R HN 0.190 nan 8.270 nan 0.000 0.493 360 F N -2.686 116.966 119.950 -0.497 0.000 2.603 360 F HA 0.588 5.113 4.527 -0.004 0.000 0.317 360 F C -0.970 174.595 175.800 -0.391 0.000 1.066 360 F CA -1.760 56.032 58.000 -0.346 0.000 0.941 360 F CB 0.929 39.583 39.000 -0.576 0.000 1.291 360 F HN -0.309 nan 8.300 nan 0.000 0.472 361 Y N -0.121 120.198 120.300 0.031 0.000 2.570 361 Y HA 0.492 5.040 4.550 -0.004 0.000 0.345 361 Y C -0.276 175.582 175.900 -0.069 0.000 1.014 361 Y CA -1.048 57.041 58.100 -0.020 0.000 1.063 361 Y CB 1.783 40.263 38.460 0.033 0.000 1.272 361 Y HN 0.524 nan 8.280 nan 0.000 0.477 362 H N 1.113 120.361 119.070 0.297 0.000 2.472 362 H HA 0.176 4.730 4.556 -0.004 0.000 0.338 362 H C -0.923 174.526 175.328 0.202 0.000 1.133 362 H CA -0.726 55.468 56.048 0.244 0.000 1.216 362 H CB 1.913 31.781 29.762 0.177 0.000 1.497 362 H HN 0.480 nan 8.280 nan 0.000 0.500 363 N N 2.784 121.651 118.700 0.279 0.000 2.558 363 N HA 0.073 4.811 4.740 -0.003 0.000 0.233 363 N C -1.247 174.367 175.510 0.173 0.000 1.038 363 N CA -0.310 52.852 53.050 0.186 0.000 0.934 363 N CB 0.153 38.718 38.487 0.130 0.000 1.175 363 N HN 0.233 nan 8.380 nan 0.000 0.512 364 V N 4.404 124.426 119.914 0.180 0.000 2.288 364 V HA 0.235 4.353 4.120 -0.003 0.000 0.266 364 V C 0.223 176.376 176.094 0.099 0.000 1.048 364 V CA -0.886 61.510 62.300 0.160 0.000 0.842 364 V CB -0.010 31.965 31.823 0.254 0.000 1.064 364 V HN 0.700 nan 8.190 nan 0.000 0.472 365 N N 4.394 123.133 118.700 0.067 0.000 2.710 365 N HA -0.244 4.494 4.740 -0.003 0.000 0.249 365 N C 1.242 176.776 175.510 0.040 0.000 1.059 365 N CA 1.380 54.454 53.050 0.039 0.000 0.720 365 N CB -1.087 37.410 38.487 0.018 0.000 0.983 365 N HN 1.363 nan 8.380 nan 0.000 0.544 366 G N -1.155 107.676 108.800 0.051 0.000 2.217 366 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.246 366 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.246 366 G C -0.013 174.918 174.900 0.052 0.000 0.990 366 G CA 0.569 45.694 45.100 0.042 0.000 0.627 366 G HN 0.512 nan 8.290 nan 0.000 0.522 367 K N 1.255 121.700 120.400 0.075 0.000 2.248 367 K HA 0.419 4.737 4.320 -0.003 0.000 0.281 367 K C -0.005 176.671 176.600 0.128 0.000 1.054 367 K CA -0.543 55.799 56.287 0.091 0.000 0.903 367 K CB 0.409 32.970 32.500 0.101 0.000 1.077 367 K HN 0.176 nan 8.250 nan 0.000 0.474 368 K N 4.309 124.777 120.400 0.113 0.000 2.349 368 K HA 0.208 4.526 4.320 -0.003 0.000 0.288 368 K C -0.281 176.464 176.600 0.242 0.000 1.058 368 K CA -0.156 56.227 56.287 0.159 0.000 0.953 368 K CB 0.547 33.073 32.500 0.044 0.000 0.997 368 K HN 0.344 nan 8.250 nan 0.000 0.477 369 I N 3.131 123.879 120.570 0.298 0.000 2.436 369 I HA 0.280 4.448 4.170 -0.003 0.000 0.289 369 I C 0.321 176.538 176.117 0.166 0.000 1.010 369 I CA -0.790 60.641 61.300 0.218 0.000 1.098 369 I CB 1.443 39.513 38.000 0.116 0.000 1.266 369 I HN 0.555 nan 8.210 nan 0.000 0.434 370 R N 4.025 124.513 120.500 -0.020 0.000 2.570 370 R HA -0.024 4.314 4.340 -0.003 0.000 0.277 370 R C 1.683 177.792 176.300 -0.319 0.000 1.039 370 R CA 0.110 55.916 56.100 -0.488 0.000 1.065 370 R CB 0.386 30.400 30.300 -0.476 0.000 0.964 370 R HN 0.610 nan 8.270 nan 0.000 0.428 371 H N 4.004 122.755 119.070 -0.531 0.000 2.353 371 H HA -0.202 4.351 4.556 -0.004 0.000 0.298 371 H C 1.005 176.181 175.328 -0.253 0.000 1.103 371 H CA 2.408 58.245 56.048 -0.351 0.000 1.293 371 H CB 0.294 29.516 29.762 -0.900 0.000 1.372 371 H HN 0.815 nan 8.280 nan 0.000 0.501 372 D N 0.755 120.947 120.400 -0.347 0.000 2.182 372 D HA -0.173 4.465 4.640 -0.003 0.000 0.201 372 D C 1.877 177.995 176.300 -0.303 0.000 0.986 372 D CA 1.005 54.828 54.000 -0.294 0.000 0.847 372 D CB -0.450 40.240 40.800 -0.183 0.000 0.942 372 D HN 0.303 nan 8.370 nan 0.000 0.467 373 K N -0.158 120.065 120.400 -0.295 0.000 2.283 373 K HA -0.029 4.289 4.320 -0.003 0.000 0.202 373 K C 1.435 177.777 176.600 -0.430 0.000 1.048 373 K CA 1.071 57.183 56.287 -0.293 0.000 0.948 373 K CB 0.296 32.666 32.500 -0.217 0.000 0.742 373 K HN 0.318 nan 8.250 nan 0.000 0.458 374 V N -2.945 116.668 119.914 -0.502 0.000 3.017 374 V HA 0.223 4.341 4.120 -0.003 0.000 0.354 374 V C 1.090 176.852 176.094 -0.552 0.000 1.389 374 V CA -0.506 61.429 62.300 -0.609 0.000 1.163 374 V CB -0.020 31.312 31.823 -0.819 0.000 1.178 374 V HN 0.133 nan 8.190 nan 0.000 0.547 375 H N 2.627 121.302 119.070 -0.658 0.000 2.353 375 H HA -0.122 4.432 4.556 -0.003 0.000 0.298 375 H C 1.832 176.984 175.328 -0.293 0.000 1.103 375 H CA 2.674 58.301 56.048 -0.702 0.000 1.293 375 H CB 0.109 29.521 29.762 -0.584 0.000 1.372 375 H HN 0.463 nan 8.280 nan 0.000 0.501 376 N N 0.209 118.733 118.700 -0.294 0.000 2.571 376 N HA -0.043 4.694 4.740 -0.003 0.000 0.189 376 N C 1.181 176.629 175.510 -0.102 0.000 1.154 376 N CA 0.561 53.520 53.050 -0.152 0.000 0.907 376 N CB 0.087 38.622 38.487 0.080 0.000 0.977 376 N HN 0.484 nan 8.380 nan 0.000 0.449 377 L N -1.299 119.798 121.223 -0.210 0.000 2.567 377 L HA 0.135 4.473 4.340 -0.003 0.000 0.225 377 L C 1.708 178.555 176.870 -0.037 0.000 1.119 377 L CA -0.045 54.731 54.840 -0.108 0.000 0.871 377 L CB -0.211 41.690 42.059 -0.264 0.000 1.036 377 L HN -0.013 nan 8.230 nan 0.000 0.459 378 F N 1.455 121.316 119.950 -0.148 0.000 2.084 378 F HA -0.103 4.422 4.527 -0.004 0.000 0.296 378 F C 2.287 178.076 175.800 -0.017 0.000 1.111 378 F CA 1.852 59.807 58.000 -0.075 0.000 1.224 378 F CB -0.198 38.809 39.000 0.013 0.000 0.991 378 F HN 0.004 nan 8.300 nan 0.000 0.471 379 G N -1.140 107.844 108.800 0.306 0.000 2.408 379 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.217 379 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.217 379 G C 1.530 176.579 174.900 0.249 0.000 1.150 379 G CA 0.808 46.071 45.100 0.272 0.000 0.776 379 G HN 0.494 nan 8.290 nan 0.000 0.542 380 Y N 2.163 122.554 120.300 0.151 0.000 2.069 380 Y HA -0.107 4.441 4.550 -0.004 0.000 0.278 380 Y C 1.421 177.332 175.900 0.018 0.000 1.175 380 Y CA 0.591 58.794 58.100 0.172 0.000 1.134 380 Y CB -0.833 37.779 38.460 0.254 0.000 0.965 380 Y HN 0.090 nan 8.280 nan 0.000 0.498 384 R N 1.934 122.247 120.500 -0.310 0.000 2.091 384 R HA 0.025 4.363 4.340 -0.003 0.000 0.238 384 R C 2.423 178.367 176.300 -0.593 0.000 1.136 384 R CA 1.962 57.578 56.100 -0.806 0.000 0.959 384 R CB -0.453 29.370 30.300 -0.796 0.000 0.856 384 R HN 0.359 nan 8.270 nan 0.000 0.437 385 A N 0.728 123.317 122.820 -0.385 0.000 1.908 385 A HA -0.127 4.190 4.320 -0.003 0.000 0.218 385 A C 2.371 179.697 177.584 -0.430 0.000 1.181 385 A CA 1.802 53.664 52.037 -0.293 0.000 0.627 385 A CB -0.776 18.162 19.000 -0.104 0.000 0.818 385 A HN 0.578 nan 8.150 nan 0.000 0.445 386 A N -0.577 121.895 122.820 -0.580 0.000 1.873 386 A HA 0.183 4.501 4.320 -0.003 0.000 0.215 386 A C 2.445 179.169 177.584 -1.435 0.000 1.186 386 A CA 1.841 53.149 52.037 -1.216 0.000 0.616 386 A CB -1.433 16.748 19.000 -1.365 0.000 0.823 386 A HN 0.726 nan 8.150 nan 0.000 0.442 387 G N -0.364 107.985 108.800 -0.751 0.000 2.446 387 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.217 387 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.217 387 G C 1.431 176.246 174.900 -0.141 0.000 1.168 387 G CA 1.082 46.032 45.100 -0.251 0.000 0.771 387 G HN 0.644 nan 8.290 nan 0.000 0.551 388 E N 0.435 120.508 120.200 -0.211 0.000 2.110 388 E HA -0.034 4.314 4.350 -0.003 0.000 0.193 388 E C 2.908 179.426 176.600 -0.136 0.000 0.988 388 E CA 0.709 57.047 56.400 -0.104 0.000 0.804 388 E CB -0.166 29.451 29.700 -0.138 0.000 0.745 388 E HN 0.424 nan 8.360 nan 0.000 0.458 389 A N 0.853 123.486 122.820 -0.311 0.000 1.898 389 A HA -0.164 4.154 4.320 -0.003 0.000 0.216 389 A C 1.800 179.313 177.584 -0.119 0.000 1.181 389 A CA 1.065 52.941 52.037 -0.269 0.000 0.620 389 A CB -0.622 18.130 19.000 -0.414 0.000 0.819 389 A HN 0.148 nan 8.150 nan 0.000 0.442 390 F N 0.376 120.231 119.950 -0.158 0.000 2.126 390 F HA -0.131 4.395 4.527 -0.002 0.000 0.299 390 F C 2.320 178.173 175.800 0.088 0.000 1.096 390 F CA 1.239 59.170 58.000 -0.115 0.000 1.255 390 F CB -1.220 37.726 39.000 -0.090 0.000 0.997 390 F HN 0.335 nan 8.300 nan 0.000 0.479 391 E N -0.150 120.212 120.200 0.269 0.000 2.085 391 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 391 E C 2.358 179.042 176.600 0.141 0.000 0.994 391 E CA 1.259 57.781 56.400 0.202 0.000 0.801 391 E CB -0.145 29.651 29.700 0.159 0.000 0.743 391 E HN 0.359 nan 8.360 nan 0.000 0.453 392 R N 0.082 120.638 120.500 0.093 0.000 2.075 392 R HA -0.068 4.270 4.340 -0.003 0.000 0.232 392 R C 2.375 178.728 176.300 0.089 0.000 1.126 392 R CA 1.017 57.157 56.100 0.066 0.000 0.963 392 R CB -0.232 30.081 30.300 0.023 0.000 0.858 392 R HN 0.188 nan 8.270 nan 0.000 0.435 393 I N 0.002 120.642 120.570 0.117 0.000 2.202 393 I HA -0.172 3.996 4.170 -0.003 0.000 0.242 393 I C 0.569 176.793 176.117 0.178 0.000 1.091 393 I CA 1.169 62.553 61.300 0.140 0.000 1.368 393 I CB 0.117 38.211 38.000 0.157 0.000 1.058 393 I HN 0.038 nan 8.210 nan 0.000 0.410 394 D N -0.885 119.661 120.400 0.243 0.000 2.527 394 D HA 0.162 4.800 4.640 -0.003 0.000 0.242 394 D C -2.091 174.347 176.300 0.230 0.000 1.285 394 D CA -1.419 52.721 54.000 0.235 0.000 0.886 394 D CB 0.986 41.962 40.800 0.293 0.000 1.402 394 D HN -0.124 nan 8.370 nan 0.000 0.528 395 P HA -0.038 nan 4.420 nan 0.000 0.225 395 P C 0.791 178.165 177.300 0.123 0.000 1.148 395 P CA 0.784 63.972 63.100 0.147 0.000 0.779 395 P CB 0.559 32.319 31.700 0.099 0.000 0.780 396 E N -0.754 119.512 120.200 0.110 0.000 2.474 396 E HA 0.064 4.412 4.350 -0.003 0.000 0.195 396 E C 0.595 177.261 176.600 0.109 0.000 1.039 396 E CA 0.186 56.639 56.400 0.089 0.000 0.881 396 E CB 0.141 29.883 29.700 0.070 0.000 0.970 396 E HN 0.322 nan 8.360 nan 0.000 0.486 397 K N 1.232 121.672 120.400 0.068 0.000 2.185 397 K HA 0.296 4.614 4.320 -0.003 0.000 0.269 397 K C -0.299 176.196 176.600 -0.176 0.000 0.987 397 K CA -0.523 55.681 56.287 -0.138 0.000 0.865 397 K CB 1.068 33.395 32.500 -0.288 0.000 1.090 397 K HN -0.218 nan 8.250 nan 0.000 0.450 398 R N 3.259 123.617 120.500 -0.236 0.000 2.340 398 R HA 0.228 4.566 4.340 -0.003 0.000 0.300 398 R C -0.787 175.305 176.300 -0.346 0.000 1.069 398 R CA -0.130 55.887 56.100 -0.139 0.000 0.984 398 R CB 0.473 30.710 30.300 -0.104 0.000 1.003 398 R HN 0.395 nan 8.270 nan 0.000 0.459 399 F N 2.114 122.040 119.950 -0.040 0.000 2.492 399 F HA 0.275 4.800 4.527 -0.002 0.000 0.327 399 F C 0.434 176.262 175.800 0.047 0.000 1.079 399 F CA -1.133 56.800 58.000 -0.112 0.000 0.967 399 F CB 1.074 39.741 39.000 -0.555 0.000 1.169 399 F HN 0.269 nan 8.300 nan 0.000 0.472 403 S N 0.409 116.443 115.700 0.557 0.000 2.632 403 S HA 0.588 5.056 4.470 -0.003 0.000 0.289 403 S C 0.275 175.151 174.600 0.460 0.000 1.115 403 S CA -0.442 58.003 58.200 0.409 0.000 0.889 403 S CB 2.217 65.619 63.200 0.337 0.000 1.116 403 S HN 1.027 nan 8.310 nan 0.000 0.486 404 R N 1.250 121.949 120.500 0.332 0.000 2.048 404 R HA 0.206 4.544 4.340 -0.003 0.000 0.224 404 R C 0.823 177.307 176.300 0.306 0.000 1.163 404 R CA 0.969 57.255 56.100 0.309 0.000 0.956 404 R CB -0.631 29.713 30.300 0.074 0.000 0.849 404 R HN 0.567 nan 8.270 nan 0.000 0.435 405 S N -0.072 115.795 115.700 0.279 0.000 2.584 405 S HA 0.371 4.839 4.470 -0.003 0.000 0.273 405 S C -0.676 174.100 174.600 0.293 0.000 1.311 405 S CA -0.123 58.251 58.200 0.290 0.000 1.034 405 S CB 1.050 64.398 63.200 0.246 0.000 0.939 405 S HN 0.500 nan 8.310 nan 0.000 0.513 406 S N 2.966 118.837 115.700 0.285 0.000 2.636 406 S HA 0.663 5.131 4.470 -0.003 0.000 0.268 406 S C -1.569 173.310 174.600 0.464 0.000 1.159 406 S CA -0.822 57.606 58.200 0.380 0.000 0.815 406 S CB 1.047 64.436 63.200 0.315 0.000 1.130 406 S HN 0.934 nan 8.310 nan 0.000 0.471 407 Y N 0.004 120.537 120.300 0.388 0.000 2.597 407 Y HA 0.626 5.174 4.550 -0.004 0.000 0.340 407 Y C -1.062 175.031 175.900 0.323 0.000 1.097 407 Y CA -1.198 57.129 58.100 0.378 0.000 1.037 407 Y CB 1.186 39.824 38.460 0.296 0.000 1.305 407 Y HN 0.911 nan 8.280 nan 0.000 0.463 408 I N 4.562 125.122 120.570 -0.018 0.000 2.683 408 I HA 0.377 4.545 4.170 -0.003 0.000 0.286 408 I C 0.744 176.831 176.117 -0.050 0.000 1.175 408 I CA 1.709 63.000 61.300 -0.015 0.000 1.429 408 I CB -0.252 37.653 38.000 -0.159 0.000 1.371 408 I HN 0.853 nan 8.210 nan 0.000 0.569 412 R N 0.330 120.261 120.500 -0.948 0.000 2.236 412 R HA 0.112 4.450 4.340 -0.003 0.000 0.208 412 R C 0.613 176.625 176.300 -0.480 0.000 1.036 412 R CA 1.469 57.095 56.100 -0.791 0.000 1.001 412 R CB 0.137 29.789 30.300 -1.080 0.000 0.896 412 R HN 0.248 nan 8.270 nan 0.000 0.464 413 Y N -1.097 119.225 120.300 0.037 0.000 2.535 413 Y HA 0.376 4.924 4.550 -0.004 0.000 0.264 413 Y C 1.169 177.013 175.900 -0.093 0.000 1.087 413 Y CA 0.060 58.215 58.100 0.090 0.000 1.285 413 Y CB 1.073 39.574 38.460 0.068 0.000 1.200 413 Y HN 0.002 nan 8.280 nan 0.000 0.514 414 G N -0.973 107.771 108.800 -0.094 0.000 2.559 414 G HA2 0.477 4.435 3.960 -0.003 0.000 0.291 414 G HA3 0.477 4.435 3.960 -0.003 0.000 0.291 414 G C -0.611 174.261 174.900 -0.046 0.000 1.424 414 G CA -0.250 44.520 45.100 -0.550 0.000 0.786 414 G HN 0.228 nan 8.290 nan 0.000 0.485 415 G N -1.363 107.529 108.800 0.153 0.000 2.525 415 G HA2 0.551 4.509 3.960 -0.003 0.000 0.287 415 G HA3 0.551 4.509 3.960 -0.003 0.000 0.287 415 G C -0.804 174.422 174.900 0.544 0.000 1.350 415 G CA -0.548 44.891 45.100 0.566 0.000 1.039 415 G HN 0.493 nan 8.290 nan 0.000 0.513 416 I N -0.238 120.581 120.570 0.414 0.000 2.466 416 I HA 0.293 4.461 4.170 -0.003 0.000 0.289 416 I C -0.614 175.636 176.117 0.222 0.000 1.026 416 I CA -1.092 60.390 61.300 0.303 0.000 1.078 416 I CB 1.546 39.608 38.000 0.103 0.000 1.249 416 I HN 0.708 nan 8.210 nan 0.000 0.429 420 D N -0.211 120.083 120.400 -0.178 0.000 2.373 420 D HA 0.307 4.945 4.640 -0.003 0.000 0.227 420 D C 0.839 177.144 176.300 0.009 0.000 1.091 420 D CA -0.603 53.419 54.000 0.038 0.000 0.840 420 D CB 1.074 42.029 40.800 0.258 0.000 1.060 420 D HN 0.168 nan 8.370 nan 0.000 0.502 421 N N 3.726 122.400 118.700 -0.043 0.000 2.573 421 N HA -0.093 4.645 4.740 -0.003 0.000 0.187 421 N C 0.792 176.034 175.510 -0.447 0.000 1.107 421 N CA 0.338 53.339 53.050 -0.082 0.000 0.918 421 N CB 0.041 38.514 38.487 -0.022 0.000 0.966 421 N HN 0.513 nan 8.380 nan 0.000 0.448 422 K N -0.914 119.187 120.400 -0.498 0.000 1.721 422 K HA -0.236 4.081 4.320 -0.003 0.000 0.121 422 K C -0.052 176.248 176.600 -0.500 0.000 1.152 422 K CA 1.775 57.686 56.287 -0.626 0.000 0.360 422 K CB -1.493 30.248 32.500 -1.264 0.000 0.626 422 K HN 0.118 nan 8.250 nan 0.000 0.878 423 S N -0.021 115.328 115.700 -0.584 0.000 2.661 423 S HA 0.176 4.643 4.470 -0.003 0.000 0.245 423 S C -0.975 173.537 174.600 -0.146 0.000 1.117 423 S CA -0.529 57.503 58.200 -0.279 0.000 1.091 423 S CB 0.095 63.249 63.200 -0.077 0.000 0.887 423 S HN 0.252 nan 8.310 nan 0.000 0.491 424 W N 0.787 122.003 121.300 -0.140 0.000 2.308 424 W HA 0.290 4.948 4.660 -0.003 0.000 0.311 424 W C 0.323 176.881 176.519 0.065 0.000 1.088 424 W CA -2.047 55.274 57.345 -0.040 0.000 1.309 424 W CB -0.288 29.021 29.460 -0.250 0.000 1.229 424 W HN 0.487 nan 8.180 nan 0.000 0.427 425 W N 1.347 122.844 121.300 0.329 0.000 2.325 425 W HA -0.282 4.376 4.660 -0.003 0.000 0.299 425 W C 2.648 179.353 176.519 0.311 0.000 1.215 425 W CA 2.577 60.089 57.345 0.279 0.000 1.244 425 W CB -0.663 28.930 29.460 0.222 0.000 1.140 425 W HN 0.339 nan 8.180 nan 0.000 0.523 426 S N -1.352 114.673 115.700 0.541 0.000 2.469 426 S HA -0.241 4.227 4.470 -0.003 0.000 0.238 426 S C 1.284 176.096 174.600 0.354 0.000 0.998 426 S CA 1.614 60.055 58.200 0.402 0.000 0.957 426 S CB -0.684 62.708 63.200 0.321 0.000 0.764 426 S HN 0.351 nan 8.310 nan 0.000 0.514 427 H N 0.740 119.944 119.070 0.222 0.000 2.544 427 H HA 0.406 4.960 4.556 -0.004 0.000 0.269 427 H C 1.736 177.144 175.328 0.133 0.000 0.970 427 H CA 0.405 56.550 56.048 0.162 0.000 1.219 427 H CB -0.306 29.591 29.762 0.225 0.000 1.421 427 H HN 0.397 nan 8.280 nan 0.000 0.555 428 I N -0.270 120.461 120.570 0.270 0.000 2.163 428 I HA -0.264 3.904 4.170 -0.003 0.000 0.243 428 I C 2.171 178.315 176.117 0.045 0.000 1.085 428 I CA 1.073 62.492 61.300 0.198 0.000 1.347 428 I CB -0.171 37.988 38.000 0.265 0.000 1.044 428 I HN 0.218 nan 8.210 nan 0.000 0.408 429 L N 0.669 121.866 121.223 -0.044 0.000 2.093 429 L HA -0.158 4.179 4.340 -0.003 0.000 0.208 429 L C 2.278 179.027 176.870 -0.202 0.000 1.085 429 L CA 1.717 56.376 54.840 -0.302 0.000 0.755 429 L CB -0.476 41.253 42.059 -0.549 0.000 0.904 429 L HN 0.136 nan 8.230 nan 0.000 0.435 430 L N -0.553 120.582 121.223 -0.147 0.000 2.046 430 L HA -0.260 4.078 4.340 -0.003 0.000 0.208 430 L C 2.252 179.043 176.870 -0.131 0.000 1.077 430 L CA 1.918 56.653 54.840 -0.176 0.000 0.747 430 L CB -0.777 41.095 42.059 -0.313 0.000 0.896 430 L HN 0.461 nan 8.230 nan 0.000 0.432 431 N N -0.190 118.463 118.700 -0.078 0.000 2.043 431 N HA -0.232 4.506 4.740 -0.003 0.000 0.193 431 N C 1.883 177.313 175.510 -0.133 0.000 1.037 431 N CA 0.777 53.785 53.050 -0.070 0.000 0.851 431 N CB -0.100 38.379 38.487 -0.014 0.000 1.027 431 N HN 0.186 nan 8.380 nan 0.000 0.422 432 L N 2.060 123.190 121.223 -0.154 0.000 1.997 432 L HA -0.133 4.205 4.340 -0.003 0.000 0.216 432 L C 0.773 177.510 176.870 -0.223 0.000 1.074 432 L CA 1.819 56.528 54.840 -0.219 0.000 0.763 432 L CB -0.765 41.175 42.059 -0.197 0.000 0.890 432 L HN 0.151 nan 8.230 nan 0.000 0.434 436 P HA -0.044 nan 4.420 nan 0.000 0.217 436 P C 1.333 178.630 177.300 -0.005 0.000 1.150 436 P CA 1.620 64.710 63.100 -0.017 0.000 0.832 436 P CB 0.165 31.759 31.700 -0.176 0.000 0.787 437 S N 0.289 115.982 115.700 -0.011 0.000 2.368 437 S HA -0.078 4.389 4.470 -0.003 0.000 0.225 437 S C 2.073 176.734 174.600 0.102 0.000 1.030 437 S CA 0.973 59.189 58.200 0.027 0.000 0.999 437 S CB -1.175 62.024 63.200 -0.001 0.000 0.844 437 S HN 0.113 nan 8.310 nan 0.000 0.459 438 L N 1.522 122.814 121.223 0.115 0.000 2.042 438 L HA -0.129 4.209 4.340 -0.003 0.000 0.210 438 L C 1.395 178.391 176.870 0.210 0.000 1.076 438 L CA 0.863 55.809 54.840 0.176 0.000 0.749 438 L CB -0.678 41.480 42.059 0.165 0.000 0.893 438 L HN 0.341 nan 8.230 nan 0.000 0.432 442 G N 0.597 109.211 108.800 -0.309 0.000 2.195 442 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.224 442 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.224 442 G C -0.142 174.550 174.900 -0.347 0.000 0.990 442 G CA 0.310 45.083 45.100 -0.545 0.000 0.639 442 G HN 0.404 nan 8.290 nan 0.000 0.514 446 T N 1.021 115.408 114.554 -0.278 0.000 2.864 446 T HA 1.011 5.359 4.350 -0.003 0.000 0.299 446 T C -0.321 174.200 174.700 -0.298 0.000 1.166 446 T CA -0.477 61.507 62.100 -0.193 0.000 1.007 446 T CB 2.128 71.011 68.868 0.024 0.000 1.219 446 T HN 1.336 nan 8.240 nan 0.000 0.506 447 G N -0.503 108.137 108.800 -0.267 0.000 2.387 447 G HA2 0.736 4.694 3.960 -0.003 0.000 0.294 447 G HA3 0.736 4.694 3.960 -0.003 0.000 0.294 447 G C -1.423 173.329 174.900 -0.246 0.000 1.509 447 G CA -0.293 44.664 45.100 -0.238 0.000 0.806 447 G HN 1.231 nan 8.290 nan 0.000 0.546 448 A N -0.047 122.683 122.820 -0.149 0.000 2.386 448 A HA 0.855 5.173 4.320 -0.003 0.000 0.308 448 A C -1.078 176.535 177.584 0.048 0.000 1.128 448 A CA -0.629 51.306 52.037 -0.170 0.000 0.789 448 A CB 1.664 20.645 19.000 -0.032 0.000 1.325 448 A HN 0.496 nan 8.150 nan 0.000 0.437 449 D N 0.131 120.495 120.400 -0.061 0.000 2.193 449 D HA 0.416 5.054 4.640 -0.003 0.000 0.249 449 D C -1.040 175.162 176.300 -0.162 0.000 1.034 449 D CA 0.028 54.067 54.000 0.065 0.000 0.902 449 D CB 1.844 42.770 40.800 0.211 0.000 1.182 449 D HN 0.286 nan 8.370 nan 0.000 0.436 450 L N 2.307 123.226 121.223 -0.507 0.000 2.407 450 L HA 0.360 4.698 4.340 -0.003 0.000 0.261 450 L C 1.386 178.098 176.870 -0.263 0.000 1.108 450 L CA -0.121 54.327 54.840 -0.654 0.000 0.995 450 L CB 0.540 41.824 42.059 -1.291 0.000 1.349 450 L HN 0.550 nan 8.230 nan 0.000 0.423 451 G N 1.863 110.595 108.800 -0.114 0.000 2.471 451 G HA2 0.308 4.266 3.960 -0.003 0.000 0.219 451 G HA3 0.308 4.266 3.960 -0.003 0.000 0.219 451 G C 0.819 175.712 174.900 -0.012 0.000 1.125 451 G CA 0.529 45.643 45.100 0.022 0.000 0.775 451 G HN 1.023 nan 8.290 nan 0.000 0.548 452 G N -1.548 107.196 108.800 -0.093 0.000 2.746 452 G HA2 0.148 4.106 3.960 -0.003 0.000 0.685 452 G HA3 0.148 4.106 3.960 -0.003 0.000 0.685 452 G C -0.878 174.038 174.900 0.026 0.000 1.350 452 G CA -0.224 44.844 45.100 -0.053 0.000 0.837 452 G HN 1.081 nan 8.290 nan 0.000 0.564 453 F N 1.471 121.335 119.950 -0.144 0.000 2.839 453 F HA 0.577 5.102 4.527 -0.004 0.000 0.344 453 F C 0.979 176.747 175.800 -0.054 0.000 1.242 453 F CA 1.372 59.301 58.000 -0.119 0.000 1.091 453 F CB 0.929 39.809 39.000 -0.201 0.000 1.374 453 F HN 2.359 nan 8.300 nan 0.000 0.553 454 G N 5.189 113.717 108.800 -0.452 0.000 2.672 454 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.324 454 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.324 454 G C 0.396 175.218 174.900 -0.129 0.000 1.286 454 G CA 0.795 45.702 45.100 -0.320 0.000 1.004 454 G HN 0.611 nan 8.290 nan 0.000 0.548 455 D N 1.253 121.610 120.400 -0.072 0.000 2.388 455 D HA 0.217 4.855 4.640 -0.003 0.000 0.221 455 D C 1.156 177.491 176.300 0.058 0.000 1.133 455 D CA 0.188 54.186 54.000 -0.003 0.000 0.831 455 D CB 0.116 40.916 40.800 0.002 0.000 0.962 455 D HN 0.314 nan 8.370 nan 0.000 0.502 456 D N 0.135 120.579 120.400 0.074 0.000 2.312 456 D HA -0.055 4.583 4.640 -0.003 0.000 0.211 456 D C 0.368 176.742 176.300 0.124 0.000 0.964 456 D CA 0.745 54.825 54.000 0.134 0.000 0.877 456 D CB 0.059 40.983 40.800 0.206 0.000 0.924 456 D HN 0.016 nan 8.370 nan 0.000 0.515 457 T N 1.740 116.348 114.554 0.089 0.000 2.775 457 T HA 0.181 4.529 4.350 -0.003 0.000 0.287 457 T C 0.619 175.409 174.700 0.150 0.000 0.909 457 T CA -0.175 61.968 62.100 0.071 0.000 1.081 457 T CB 0.323 69.214 68.868 0.038 0.000 0.891 457 T HN 0.124 nan 8.240 nan 0.000 0.544 458 T N 1.160 115.795 114.554 0.135 0.000 2.874 458 T HA 0.352 4.700 4.350 -0.003 0.000 0.281 458 T C 1.475 176.189 174.700 0.024 0.000 0.994 458 T CA -1.089 61.111 62.100 0.167 0.000 1.015 458 T CB 1.383 70.380 68.868 0.215 0.000 1.028 458 T HN 0.486 nan 8.240 nan 0.000 0.523 459 R N 0.862 121.357 120.500 -0.008 0.000 2.113 459 R HA -0.204 4.134 4.340 -0.003 0.000 0.244 459 R C 1.924 178.155 176.300 -0.115 0.000 1.142 459 R CA 2.570 58.543 56.100 -0.211 0.000 0.953 459 R CB -0.577 29.752 30.300 0.049 0.000 0.860 459 R HN 0.918 nan 8.270 nan 0.000 0.438 460 D N 0.201 120.625 120.400 0.039 0.000 2.183 460 D HA -0.180 4.458 4.640 -0.003 0.000 0.203 460 D C 2.010 178.363 176.300 0.089 0.000 0.969 460 D CA 0.629 54.697 54.000 0.113 0.000 0.842 460 D CB -0.491 40.464 40.800 0.258 0.000 0.957 460 D HN 0.283 nan 8.370 nan 0.000 0.484 461 L N 0.323 121.537 121.223 -0.014 0.000 2.017 461 L HA -0.069 4.269 4.340 -0.003 0.000 0.208 461 L C 2.343 179.033 176.870 -0.301 0.000 1.073 461 L CA 1.263 55.770 54.840 -0.555 0.000 0.745 461 L CB -1.010 40.669 42.059 -0.633 0.000 0.894 461 L HN 0.084 nan 8.230 nan 0.000 0.432 462 L N -1.073 120.056 121.223 -0.157 0.000 2.012 462 L HA -0.204 4.134 4.340 -0.003 0.000 0.210 462 L C 2.314 179.214 176.870 0.050 0.000 1.073 462 L CA 1.715 56.551 54.840 -0.007 0.000 0.748 462 L CB -0.738 41.323 42.059 0.003 0.000 0.891 462 L HN 0.261 nan 8.230 nan 0.000 0.431 463 L N -0.457 120.690 121.223 -0.125 0.000 2.012 463 L HA -0.207 4.131 4.340 -0.003 0.000 0.210 463 L C 2.751 179.585 176.870 -0.059 0.000 1.073 463 L CA 1.646 56.355 54.840 -0.219 0.000 0.748 463 L CB -1.019 40.841 42.059 -0.333 0.000 0.891 463 L HN 0.243 nan 8.230 nan 0.000 0.431 464 R N -1.363 119.132 120.500 -0.008 0.000 2.096 464 R HA -0.147 4.191 4.340 -0.003 0.000 0.235 464 R C 2.257 178.604 176.300 0.079 0.000 1.127 464 R CA 1.329 57.467 56.100 0.063 0.000 0.968 464 R CB -1.148 29.231 30.300 0.132 0.000 0.861 464 R HN 0.371 nan 8.270 nan 0.000 0.440 465 F N 1.304 121.205 119.950 -0.081 0.000 2.146 465 F HA -0.104 4.420 4.527 -0.004 0.000 0.298 465 F C 1.984 177.801 175.800 0.029 0.000 1.096 465 F CA 1.221 59.201 58.000 -0.032 0.000 1.275 465 F CB -0.229 38.730 39.000 -0.068 0.000 1.008 465 F HN -0.121 nan 8.300 nan 0.000 0.480 466 L N 0.041 121.270 121.223 0.011 0.000 2.093 466 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 466 L C 2.767 179.570 176.870 -0.113 0.000 1.085 466 L CA 1.018 55.822 54.840 -0.060 0.000 0.755 466 L CB -1.028 41.078 42.059 0.080 0.000 0.904 466 L HN 0.260 nan 8.230 nan 0.000 0.435 467 A N -0.252 122.533 122.820 -0.058 0.000 2.015 467 A HA -0.175 4.143 4.320 -0.003 0.000 0.219 467 A C 2.158 179.781 177.584 0.066 0.000 1.163 467 A CA 1.267 53.295 52.037 -0.014 0.000 0.646 467 A CB -0.433 18.590 19.000 0.039 0.000 0.806 467 A HN 0.338 nan 8.150 nan 0.000 0.448 468 L N -0.113 121.128 121.223 0.030 0.000 2.072 468 L HA 0.117 4.455 4.340 -0.003 0.000 0.205 468 L C 2.292 179.175 176.870 0.020 0.000 1.079 468 L CA 2.160 57.053 54.840 0.089 0.000 0.752 468 L CB -1.086 40.964 42.059 -0.016 0.000 0.906 468 L HN 0.248 nan 8.230 nan 0.000 0.436 469 G N -0.816 107.856 108.800 -0.213 0.000 2.462 469 G HA2 -0.209 3.748 3.960 -0.003 0.000 0.220 469 G HA3 -0.209 3.748 3.960 -0.003 0.000 0.220 469 G C 1.571 176.415 174.900 -0.093 0.000 1.121 469 G CA 0.986 45.959 45.100 -0.211 0.000 0.758 469 G HN 0.330 nan 8.290 nan 0.000 0.559 470 V N 0.069 119.873 119.914 -0.184 0.000 2.380 470 V HA -0.184 3.934 4.120 -0.003 0.000 0.251 470 V C 2.308 178.171 176.094 -0.385 0.000 1.063 470 V CA 1.733 63.801 62.300 -0.387 0.000 1.055 470 V CB -0.470 30.926 31.823 -0.711 0.000 0.657 470 V HN 0.415 nan 8.190 nan 0.000 0.455 471 F N -0.208 119.839 119.950 0.161 0.000 2.714 471 F HA 0.128 4.654 4.527 -0.002 0.000 0.294 471 F C 1.442 177.507 175.800 0.443 0.000 1.120 471 F CA 0.249 58.437 58.000 0.314 0.000 1.398 471 F CB -0.546 38.690 39.000 0.393 0.000 1.120 471 F HN 0.131 nan 8.300 nan 0.000 0.589 472 T N -1.769 113.021 114.554 0.394 0.000 2.817 472 T HA 0.234 4.582 4.350 -0.003 0.000 0.293 472 T C -1.914 172.805 174.700 0.032 0.000 0.964 472 T CA -1.961 60.318 62.100 0.299 0.000 1.085 472 T CB 1.708 70.635 68.868 0.100 0.000 0.921 472 T HN -0.203 nan 8.240 nan 0.000 0.502 473 P HA -0.035 nan 4.420 nan 0.000 0.216 473 P C 0.690 177.588 177.300 -0.670 0.000 1.153 473 P CA 0.409 63.248 63.100 -0.435 0.000 0.858 473 P CB 0.047 31.402 31.700 -0.574 0.000 0.789 477 D N 1.411 121.919 120.400 0.180 0.000 2.460 477 D HA 0.257 4.895 4.640 -0.003 0.000 0.232 477 D C -1.389 175.031 176.300 0.201 0.000 1.079 477 D CA -0.181 54.012 54.000 0.321 0.000 0.864 477 D CB 0.784 41.913 40.800 0.549 0.000 1.048 477 D HN 0.638 nan 8.370 nan 0.000 0.523 478 H N 2.209 121.310 119.070 0.052 0.000 2.991 478 H HA 0.594 5.148 4.556 -0.004 0.000 0.304 478 H C -0.852 174.491 175.328 0.026 0.000 1.040 478 H CA -0.633 55.421 56.048 0.010 0.000 1.410 478 H CB 1.040 30.744 29.762 -0.096 0.000 1.529 478 H HN 0.399 nan 8.280 nan 0.000 0.509 479 A N 3.456 126.195 122.820 -0.135 0.000 2.440 479 A HA 0.572 4.890 4.320 -0.003 0.000 0.251 479 A C 0.442 178.076 177.584 0.084 0.000 1.089 479 A CA 0.503 52.517 52.037 -0.038 0.000 0.779 479 A CB 0.176 19.116 19.000 -0.100 0.000 1.022 479 A HN 0.907 nan 8.150 nan 0.000 0.492 480 A N 1.420 124.354 122.820 0.189 0.000 1.949 480 A HA 0.336 4.653 4.320 -0.003 0.000 0.200 480 A C 1.361 179.125 177.584 0.299 0.000 2.254 480 A CA 0.535 52.795 52.037 0.372 0.000 1.206 480 A CB -0.344 18.887 19.000 0.385 0.000 1.110 480 A HN 0.702 nan 8.150 nan 0.000 0.628 481 E N 0.554 120.892 120.200 0.230 0.000 2.371 481 E HA 0.128 4.476 4.350 -0.003 0.000 0.194 481 E C 0.986 177.589 176.600 0.004 0.000 1.012 481 E CA 0.136 56.616 56.400 0.133 0.000 0.860 481 E CB -0.122 29.704 29.700 0.210 0.000 0.811 481 E HN 0.527 nan 8.360 nan 0.000 0.502 482 G N 1.257 110.063 108.800 0.010 0.000 2.353 482 G HA2 0.008 3.966 3.960 -0.003 0.000 0.239 482 G HA3 0.008 3.966 3.960 -0.003 0.000 0.239 482 G C 0.825 175.681 174.900 -0.074 0.000 1.295 482 G CA 0.263 45.340 45.100 -0.038 0.000 0.884 482 G HN 0.160 nan 8.290 nan 0.000 0.537 483 T N -0.228 114.269 114.554 -0.095 0.000 2.990 483 T HA 0.175 4.523 4.350 -0.003 0.000 0.250 483 T C 1.166 175.811 174.700 -0.091 0.000 1.041 483 T CA -0.375 61.663 62.100 -0.104 0.000 1.010 483 T CB 0.184 68.981 68.868 -0.118 0.000 1.003 483 T HN 0.472 nan 8.240 nan 0.000 0.499 484 R N 2.481 122.938 120.500 -0.072 0.000 2.489 484 R HA 0.056 4.394 4.340 -0.003 0.000 0.287 484 R C -0.398 175.829 176.300 -0.122 0.000 1.053 484 R CA -0.193 55.857 56.100 -0.082 0.000 1.036 484 R CB 0.362 30.648 30.300 -0.024 0.000 0.966 484 R HN 0.328 nan 8.270 nan 0.000 0.432 485 E N 4.007 124.093 120.200 -0.190 0.000 2.558 485 E HA -0.175 4.173 4.350 -0.003 0.000 0.255 485 E C 0.268 176.662 176.600 -0.343 0.000 0.968 485 E CA 0.581 56.836 56.400 -0.241 0.000 0.939 485 E CB 0.554 30.088 29.700 -0.278 0.000 0.921 485 E HN 0.660 nan 8.360 nan 0.000 0.477 486 Q N 0.836 120.523 119.800 -0.188 0.000 2.149 486 Q HA 0.161 4.499 4.340 -0.003 0.000 0.221 486 Q C -0.493 175.537 176.000 0.049 0.000 0.807 486 Q CA -0.323 55.482 55.803 0.004 0.000 1.000 486 Q CB 0.312 29.136 28.738 0.144 0.000 1.157 486 Q HN 0.234 nan 8.270 nan 0.000 0.487 487 E N 0.487 120.582 120.200 -0.176 0.000 2.436 487 E HA -0.034 4.314 4.350 -0.003 0.000 0.262 487 E C 0.283 176.636 176.600 -0.412 0.000 1.063 487 E CA 0.177 56.419 56.400 -0.264 0.000 0.944 487 E CB 0.591 29.831 29.700 -0.766 0.000 0.950 487 E HN 0.264 nan 8.360 nan 0.000 0.444 488 C N 1.865 121.003 119.300 -0.271 0.000 2.430 488 C HA -0.108 4.350 4.460 -0.003 0.000 0.288 488 C C 1.506 176.198 174.990 -0.497 0.000 1.448 488 C CA 0.368 59.155 59.018 -0.385 0.000 1.784 488 C CB -1.577 26.137 27.740 -0.044 0.000 1.776 488 C HN 0.755 nan 8.230 nan 0.000 0.547 489 Y N -1.183 118.881 120.300 -0.394 0.000 2.468 489 Y HA 0.308 4.857 4.550 -0.002 0.000 0.268 489 Y C 1.832 177.580 175.900 -0.253 0.000 1.177 489 Y CA 0.024 57.940 58.100 -0.306 0.000 1.265 489 Y CB -0.787 37.486 38.460 -0.311 0.000 1.103 489 Y HN 0.182 nan 8.280 nan 0.000 0.522 490 Q N 0.254 119.739 119.800 -0.524 0.000 2.282 490 Q HA 0.238 4.576 4.340 -0.003 0.000 0.206 490 Q C -0.941 174.680 176.000 -0.633 0.000 0.878 490 Q CA 0.127 55.594 55.803 -0.560 0.000 0.944 490 Q CB 0.387 28.669 28.738 -0.761 0.000 1.100 490 Q HN 0.421 nan 8.270 nan 0.000 0.509 491 F N 1.612 121.393 119.950 -0.281 0.000 2.575 491 F HA 0.212 4.736 4.527 -0.004 0.000 0.330 491 F C 0.824 176.616 175.800 -0.013 0.000 1.056 491 F CA -1.356 56.559 58.000 -0.143 0.000 0.964 491 F CB 0.869 39.761 39.000 -0.181 0.000 1.258 491 F HN -0.108 nan 8.300 nan 0.000 0.484 492 E N -0.112 120.259 120.200 0.286 0.000 2.398 492 E HA 0.106 4.454 4.350 -0.003 0.000 0.263 492 E C -0.839 175.916 176.600 0.258 0.000 1.046 492 E CA -0.346 56.179 56.400 0.208 0.000 0.908 492 E CB -0.007 29.794 29.700 0.169 0.000 0.963 492 E HN 0.708 nan 8.360 nan 0.000 0.431 493 N N 0.890 119.701 118.700 0.185 0.000 2.696 493 N HA -0.240 4.498 4.740 -0.003 0.000 0.256 493 N C 0.517 176.185 175.510 0.264 0.000 1.031 493 N CA 0.577 53.735 53.050 0.179 0.000 0.730 493 N CB -1.165 37.405 38.487 0.139 0.000 0.894 493 N HN 0.689 nan 8.380 nan 0.000 0.544 494 I N 0.773 121.488 120.570 0.242 0.000 2.290 494 I HA -0.410 3.758 4.170 -0.003 0.000 0.253 494 I C 2.542 178.819 176.117 0.267 0.000 1.112 494 I CA 2.017 63.474 61.300 0.262 0.000 1.377 494 I CB 0.008 38.085 38.000 0.128 0.000 1.060 494 I HN 0.464 nan 8.210 nan 0.000 0.428 495 E N 0.385 120.688 120.200 0.172 0.000 2.160 495 E HA -0.296 4.052 4.350 -0.003 0.000 0.195 495 E C 1.300 177.957 176.600 0.094 0.000 0.991 495 E CA 1.798 58.268 56.400 0.117 0.000 0.810 495 E CB -0.682 29.065 29.700 0.078 0.000 0.742 495 E HN 0.574 nan 8.360 nan 0.000 0.466 496 D N 0.352 120.801 120.400 0.082 0.000 2.144 496 D HA -0.084 4.553 4.640 -0.003 0.000 0.200 496 D C 1.886 178.101 176.300 -0.142 0.000 0.978 496 D CA 0.869 54.829 54.000 -0.066 0.000 0.833 496 D CB -0.524 40.170 40.800 -0.175 0.000 0.961 496 D HN 0.280 nan 8.370 nan 0.000 0.470 497 F N 0.978 120.928 119.950 -0.000 0.000 2.146 497 F HA -0.006 4.519 4.527 -0.005 0.000 0.298 497 F C 2.593 178.372 175.800 -0.036 0.000 1.096 497 F CA 0.616 58.604 58.000 -0.019 0.000 1.275 497 F CB -0.232 38.770 39.000 0.004 0.000 1.008 497 F HN -0.172 nan 8.300 nan 0.000 0.480 498 R N 0.407 121.007 120.500 0.166 0.000 2.091 498 R HA -0.155 4.183 4.340 -0.003 0.000 0.238 498 R C 2.242 178.559 176.300 0.028 0.000 1.136 498 R CA 1.823 57.973 56.100 0.083 0.000 0.959 498 R CB -0.424 29.929 30.300 0.088 0.000 0.856 498 R HN 0.182 nan 8.270 nan 0.000 0.437 499 S N 0.071 115.782 115.700 0.018 0.000 2.359 499 S HA -0.123 4.345 4.470 -0.003 0.000 0.224 499 S C 1.967 176.543 174.600 -0.040 0.000 1.035 499 S CA 1.473 59.671 58.200 -0.004 0.000 1.018 499 S CB -0.207 62.991 63.200 -0.004 0.000 0.876 499 S HN 0.171 nan 8.310 nan 0.000 0.448 500 V N 2.593 122.467 119.914 -0.067 0.000 2.307 500 V HA -0.141 3.977 4.120 -0.003 0.000 0.245 500 V C 2.195 178.219 176.094 -0.117 0.000 1.045 500 V CA 1.294 63.532 62.300 -0.103 0.000 1.024 500 V CB -0.667 31.080 31.823 -0.125 0.000 0.651 500 V HN 0.438 nan 8.190 nan 0.000 0.449 501 I N 0.638 121.148 120.570 -0.099 0.000 2.315 501 I HA -0.164 4.004 4.170 -0.003 0.000 0.248 501 I C 2.286 178.410 176.117 0.013 0.000 1.117 501 I CA 1.343 62.589 61.300 -0.090 0.000 1.404 501 I CB -1.663 36.225 38.000 -0.188 0.000 1.071 501 I HN 0.357 nan 8.210 nan 0.000 0.419 502 N N 1.709 120.394 118.700 -0.025 0.000 2.094 502 N HA -0.157 4.581 4.740 -0.003 0.000 0.191 502 N C 1.975 177.439 175.510 -0.075 0.000 1.023 502 N CA 1.813 54.857 53.050 -0.010 0.000 0.857 502 N CB -0.322 38.160 38.487 -0.009 0.000 1.013 502 N HN 0.415 nan 8.380 nan 0.000 0.426 503 A N 1.023 123.706 122.820 -0.229 0.000 1.902 503 A HA -0.164 4.154 4.320 -0.003 0.000 0.217 503 A C 2.250 179.528 177.584 -0.509 0.000 1.181 503 A CA 1.803 53.464 52.037 -0.626 0.000 0.623 503 A CB -0.515 18.069 19.000 -0.692 0.000 0.818 503 A HN 0.251 nan 8.150 nan 0.000 0.443 504 R N -0.971 119.367 120.500 -0.269 0.000 2.094 504 R HA -0.202 4.136 4.340 -0.003 0.000 0.239 504 R C 1.760 177.987 176.300 -0.122 0.000 1.137 504 R CA 2.327 58.316 56.100 -0.186 0.000 0.943 504 R CB -1.144 29.122 30.300 -0.057 0.000 0.850 504 R HN 0.532 nan 8.270 nan 0.000 0.433 505 Y N 0.338 120.584 120.300 -0.090 0.000 2.293 505 Y HA 0.004 4.552 4.550 -0.003 0.000 0.291 505 Y C 2.294 178.178 175.900 -0.026 0.000 1.137 505 Y CA 1.535 59.622 58.100 -0.021 0.000 1.202 505 Y CB -0.075 38.389 38.460 0.006 0.000 0.990 505 Y HN 0.081 nan 8.280 nan 0.000 0.537 506 R N -0.439 120.087 120.500 0.043 0.000 2.148 506 R HA -0.078 4.260 4.340 -0.003 0.000 0.227 506 R C 1.651 177.980 176.300 0.048 0.000 1.103 506 R CA 1.112 57.238 56.100 0.044 0.000 0.983 506 R CB -0.314 30.005 30.300 0.031 0.000 0.874 506 R HN 0.354 nan 8.270 nan 0.000 0.451 507 L N -0.039 121.165 121.223 -0.032 0.000 2.585 507 L HA 0.020 4.357 4.340 -0.003 0.000 0.226 507 L C 1.999 178.933 176.870 0.107 0.000 1.113 507 L CA -0.105 54.776 54.840 0.067 0.000 0.876 507 L CB 0.219 42.280 42.059 0.003 0.000 1.072 507 L HN -0.045 nan 8.230 nan 0.000 0.468 508 V N 1.246 121.172 119.914 0.020 0.000 2.282 508 V HA -0.214 3.904 4.120 -0.003 0.000 0.249 508 V C -0.154 175.965 176.094 0.042 0.000 1.057 508 V CA 2.235 64.532 62.300 -0.006 0.000 1.032 508 V CB -1.266 30.481 31.823 -0.127 0.000 0.645 508 V HN 0.344 nan 8.190 nan 0.000 0.447 509 P HA -0.199 nan 4.420 nan 0.000 0.215 509 P C 1.579 179.000 177.300 0.201 0.000 1.153 509 P CA 1.611 64.790 63.100 0.132 0.000 0.853 509 P CB -0.162 31.618 31.700 0.133 0.000 0.788 510 Y N 0.439 120.790 120.300 0.084 0.000 2.145 510 Y HA -0.164 4.383 4.550 -0.005 0.000 0.286 510 Y C 2.076 178.052 175.900 0.127 0.000 1.145 510 Y CA 1.467 59.612 58.100 0.074 0.000 1.148 510 Y CB -1.168 37.280 38.460 -0.020 0.000 0.981 510 Y HN -0.225 nan 8.280 nan 0.000 0.507 511 L N -1.169 120.046 121.223 -0.014 0.000 2.046 511 L HA -0.242 4.096 4.340 -0.003 0.000 0.208 511 L C 2.339 179.190 176.870 -0.031 0.000 1.077 511 L CA 1.779 56.628 54.840 0.015 0.000 0.747 511 L CB -0.922 41.289 42.059 0.254 0.000 0.896 511 L HN 0.300 nan 8.230 nan 0.000 0.432 512 Y N 0.241 120.323 120.300 -0.364 0.000 2.145 512 Y HA -0.290 4.259 4.550 -0.001 0.000 0.286 512 Y C 3.010 178.737 175.900 -0.288 0.000 1.145 512 Y CA 1.605 59.288 58.100 -0.695 0.000 1.148 512 Y CB -0.438 37.622 38.460 -0.668 0.000 0.981 512 Y HN 0.092 nan 8.280 nan 0.000 0.507 513 S N -0.168 115.457 115.700 -0.125 0.000 2.359 513 S HA -0.222 4.246 4.470 -0.003 0.000 0.223 513 S C 1.996 176.507 174.600 -0.148 0.000 1.039 513 S CA 1.758 59.919 58.200 -0.066 0.000 1.042 513 S CB -0.404 62.922 63.200 0.210 0.000 0.915 513 S HN 0.568 nan 8.310 nan 0.000 0.439 514 E N 0.059 120.160 120.200 -0.165 0.000 2.077 514 E HA -0.042 4.306 4.350 -0.003 0.000 0.193 514 E C 0.902 177.486 176.600 -0.027 0.000 0.989 514 E CA 0.500 56.812 56.400 -0.146 0.000 0.800 514 E CB -0.628 28.849 29.700 -0.372 0.000 0.746 514 E HN 0.754 nan 8.360 nan 0.000 0.452 518 A N 1.929 124.623 122.820 -0.210 0.000 1.873 518 A HA 0.071 4.389 4.320 -0.003 0.000 0.215 518 A C 2.310 179.737 177.584 -0.261 0.000 1.186 518 A CA 2.104 54.026 52.037 -0.192 0.000 0.616 518 A CB -0.663 18.240 19.000 -0.162 0.000 0.823 518 A HN 0.329 nan 8.150 nan 0.000 0.442 519 A N -0.147 122.438 122.820 -0.392 0.000 1.883 519 A HA -0.093 4.225 4.320 -0.003 0.000 0.217 519 A C 2.119 179.529 177.584 -0.291 0.000 1.186 519 A CA 1.633 53.444 52.037 -0.376 0.000 0.624 519 A CB -0.682 18.057 19.000 -0.435 0.000 0.822 519 A HN 0.480 nan 8.150 nan 0.000 0.444 520 L N -0.572 120.466 121.223 -0.308 0.000 2.291 520 L HA -0.058 4.280 4.340 -0.003 0.000 0.214 520 L C 1.071 177.854 176.870 -0.145 0.000 1.120 520 L CA 0.702 55.402 54.840 -0.234 0.000 0.799 520 L CB -0.314 41.606 42.059 -0.232 0.000 0.925 520 L HN 0.404 nan 8.230 nan 0.000 0.446 521 N N -0.679 117.935 118.700 -0.143 0.000 2.234 521 N HA 0.014 4.752 4.740 -0.003 0.000 0.227 521 N C -0.579 174.860 175.510 -0.117 0.000 1.151 521 N CA 0.066 53.050 53.050 -0.111 0.000 0.865 521 N CB 0.599 39.032 38.487 -0.090 0.000 1.066 521 N HN 0.047 nan 8.380 nan 0.000 0.515 522 D N 1.361 121.678 120.400 -0.138 0.000 2.689 522 D HA -0.173 4.465 4.640 -0.003 0.000 0.237 522 D C -0.368 175.869 176.300 -0.106 0.000 1.148 522 D CA 1.327 55.243 54.000 -0.139 0.000 0.656 522 D CB -0.692 40.022 40.800 -0.144 0.000 1.050 522 D HN 0.363 nan 8.370 nan 0.000 0.426 526 F N 3.996 124.006 119.950 0.100 0.000 2.394 526 F HA 0.594 5.119 4.527 -0.003 0.000 0.340 526 F C -0.282 175.458 175.800 -0.100 0.000 1.105 526 F CA -0.252 57.727 58.000 -0.035 0.000 1.124 526 F CB 1.365 40.389 39.000 0.040 0.000 1.145 526 F HN -0.152 nan 8.300 nan 0.000 0.505 527 K N 3.462 123.884 120.400 0.036 0.000 2.422 527 K HA 0.489 4.807 4.320 -0.003 0.000 0.251 527 K C -2.800 173.646 176.600 -0.258 0.000 0.933 527 K CA -2.037 54.126 56.287 -0.206 0.000 0.798 527 K CB 2.002 34.355 32.500 -0.245 0.000 1.238 527 K HN 0.210 nan 8.250 nan 0.000 0.428 528 P HA 0.053 nan 4.420 nan 0.000 0.272 528 P C 0.364 177.564 177.300 -0.167 0.000 1.223 528 P CA -0.454 62.437 63.100 -0.349 0.000 0.784 528 P CB 0.514 31.896 31.700 -0.531 0.000 0.923 529 L N 2.103 123.324 121.223 -0.004 0.000 2.081 529 L HA -0.127 4.211 4.340 -0.003 0.000 0.212 529 L C 2.481 179.482 176.870 0.218 0.000 1.080 529 L CA 2.390 57.324 54.840 0.156 0.000 0.754 529 L CB -1.637 40.531 42.059 0.181 0.000 0.893 529 L HN 0.596 nan 8.230 nan 0.000 0.433 530 G N -1.919 106.988 108.800 0.179 0.000 2.470 530 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.220 530 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.220 530 G C 1.368 176.453 174.900 0.308 0.000 1.121 530 G CA 0.262 45.522 45.100 0.265 0.000 0.766 530 G HN 0.267 nan 8.290 nan 0.000 0.553 531 F N 0.297 120.163 119.950 -0.140 0.000 2.293 531 F HA 0.111 4.636 4.527 -0.004 0.000 0.297 531 F C 2.575 178.206 175.800 -0.282 0.000 1.089 531 F CA -0.146 57.687 58.000 -0.277 0.000 1.377 531 F CB -0.342 38.321 39.000 -0.562 0.000 1.051 531 F HN 0.008 nan 8.300 nan 0.000 0.511 532 V N -2.278 117.574 119.914 -0.104 0.000 2.725 532 V HA -0.127 3.991 4.120 -0.003 0.000 0.247 532 V C -0.153 175.606 176.094 -0.559 0.000 1.058 532 V CA 0.953 63.019 62.300 -0.390 0.000 1.080 532 V CB -0.540 30.957 31.823 -0.543 0.000 0.713 532 V HN 0.175 nan 8.190 nan 0.000 0.465 533 Y N 0.657 120.995 120.300 0.064 0.000 2.562 533 Y HA 0.383 4.931 4.550 -0.004 0.000 0.363 533 Y C -1.729 174.222 175.900 0.085 0.000 0.991 533 Y CA -2.368 55.774 58.100 0.070 0.000 1.121 533 Y CB 0.459 38.962 38.460 0.072 0.000 1.159 533 Y HN 0.161 nan 8.280 nan 0.000 0.651 534 P HA -0.080 nan 4.420 nan 0.000 0.223 534 P C 0.258 177.634 177.300 0.127 0.000 1.151 534 P CA 1.269 64.451 63.100 0.138 0.000 0.787 534 P CB 0.570 32.321 31.700 0.084 0.000 0.788 535 D N -0.594 119.882 120.400 0.127 0.000 2.340 535 D HA 0.002 4.640 4.640 -0.003 0.000 0.220 535 D C 0.263 176.627 176.300 0.107 0.000 1.039 535 D CA 0.628 54.689 54.000 0.102 0.000 0.866 535 D CB -0.242 40.611 40.800 0.088 0.000 0.913 535 D HN 0.177 nan 8.370 nan 0.000 0.523 536 D N 1.427 121.910 120.400 0.139 0.000 2.427 536 D HA 0.051 4.689 4.640 -0.003 0.000 0.226 536 D C 0.313 176.661 176.300 0.079 0.000 1.076 536 D CA -0.431 53.640 54.000 0.119 0.000 0.849 536 D CB 0.819 41.716 40.800 0.162 0.000 1.052 536 D HN -0.307 nan 8.370 nan 0.000 0.515 540 I N -1.794 118.838 120.570 0.104 0.000 2.756 540 I HA 0.002 4.170 4.170 -0.003 0.000 0.262 540 I C 1.625 177.787 176.117 0.074 0.000 1.225 540 I CA 1.241 62.619 61.300 0.130 0.000 1.472 540 I CB -0.286 37.797 38.000 0.139 0.000 1.094 540 I HN 0.131 nan 8.210 nan 0.000 0.454 541 R N 1.330 121.837 120.500 0.012 0.000 2.334 541 R HA 0.328 4.665 4.340 -0.003 0.000 0.216 541 R C 0.312 176.601 176.300 -0.018 0.000 0.905 541 R CA 0.003 56.091 56.100 -0.020 0.000 1.064 541 R CB 0.090 30.358 30.300 -0.053 0.000 1.046 541 R HN 0.240 nan 8.270 nan 0.000 0.508 542 V N 2.468 122.384 119.914 0.004 0.000 2.521 542 V HA 0.021 4.139 4.120 -0.003 0.000 0.286 542 V C 1.152 177.250 176.094 0.007 0.000 1.034 542 V CA 0.561 62.869 62.300 0.013 0.000 1.045 542 V CB 1.131 32.986 31.823 0.054 0.000 0.974 542 V HN 0.230 nan 8.190 nan 0.000 0.480 543 E N 2.174 122.369 120.200 -0.010 0.000 2.562 543 E HA 0.046 4.394 4.350 -0.003 0.000 0.214 543 E C 0.079 176.640 176.600 -0.065 0.000 0.979 543 E CA 0.208 56.585 56.400 -0.039 0.000 1.002 543 E CB 0.598 30.267 29.700 -0.050 0.000 1.048 543 E HN 0.957 nan 8.360 nan 0.000 0.488 544 D N 0.223 120.607 120.400 -0.027 0.000 2.538 544 D HA 0.049 4.687 4.640 -0.003 0.000 0.231 544 D C 0.037 176.352 176.300 0.024 0.000 1.229 544 D CA -0.105 53.875 54.000 -0.034 0.000 0.828 544 D CB 0.139 40.960 40.800 0.036 0.000 1.035 544 D HN -0.039 nan 8.370 nan 0.000 0.495 545 Q N -0.207 119.592 119.800 -0.002 0.000 2.416 545 Q HA 0.703 5.041 4.340 -0.003 0.000 0.281 545 Q C -0.844 175.136 176.000 -0.034 0.000 1.067 545 Q CA -0.839 54.963 55.803 -0.002 0.000 0.809 545 Q CB 3.003 31.741 28.738 0.001 0.000 1.418 545 Q HN 0.020 nan 8.270 nan 0.000 0.411 549 G N 3.794 112.439 108.800 -0.260 0.000 2.614 549 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.303 549 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.303 549 G C 0.339 175.248 174.900 0.014 0.000 1.270 549 G CA 0.596 45.638 45.100 -0.097 0.000 0.988 549 G HN 0.775 nan 8.290 nan 0.000 0.551 550 N N 0.988 119.751 118.700 0.105 0.000 2.177 550 N HA 0.218 4.956 4.740 -0.003 0.000 0.218 550 N C 1.194 176.786 175.510 0.137 0.000 1.182 550 N CA 0.690 53.801 53.050 0.102 0.000 0.882 550 N CB 1.090 39.637 38.487 0.100 0.000 1.052 550 N HN 0.533 nan 8.380 nan 0.000 0.519 551 E N 0.326 120.639 120.200 0.188 0.000 2.364 551 E HA 0.267 4.615 4.350 -0.003 0.000 0.203 551 E C 0.870 177.538 176.600 0.113 0.000 0.888 551 E CA 0.263 56.758 56.400 0.159 0.000 0.989 551 E CB 1.044 30.833 29.700 0.148 0.000 0.985 551 E HN 0.408 nan 8.360 nan 0.000 0.499 555 A N 4.160 127.071 122.820 0.152 0.000 3.158 555 A HA 0.714 5.032 4.320 -0.003 0.000 0.302 555 A C -2.924 174.783 177.584 0.206 0.000 1.162 555 A CA -1.029 51.119 52.037 0.185 0.000 0.824 555 A CB 0.166 19.305 19.000 0.233 0.000 1.322 555 A HN 0.554 nan 8.150 nan 0.000 0.510 556 P HA 0.277 nan 4.420 nan 0.000 0.271 556 P C 0.078 177.540 177.300 0.270 0.000 1.218 556 P CA 0.085 63.325 63.100 0.232 0.000 0.780 556 P CB 1.180 33.014 31.700 0.223 0.000 0.901 557 V N 3.856 123.886 119.914 0.193 0.000 2.555 557 V HA -0.017 4.101 4.120 -0.003 0.000 0.286 557 V C 0.712 176.957 176.094 0.251 0.000 1.044 557 V CA 0.454 62.822 62.300 0.113 0.000 1.026 557 V CB -0.569 31.297 31.823 0.072 0.000 0.981 557 V HN 0.649 nan 8.190 nan 0.000 0.480 558 Y N 1.661 122.092 120.300 0.218 0.000 2.707 558 Y HA 0.586 5.134 4.550 -0.004 0.000 0.249 558 Y C 0.210 176.340 175.900 0.383 0.000 1.166 558 Y CA -0.815 57.474 58.100 0.316 0.000 1.184 558 Y CB 0.318 38.915 38.460 0.229 0.000 1.240 558 Y HN 0.435 nan 8.280 nan 0.000 0.547 559 E N 1.913 122.154 120.200 0.068 0.000 2.199 559 E HA 0.195 4.543 4.350 -0.003 0.000 0.269 559 E C -1.142 175.226 176.600 -0.386 0.000 0.899 559 E CA -0.746 55.587 56.400 -0.110 0.000 0.772 559 E CB 2.369 31.955 29.700 -0.190 0.000 1.155 559 E HN 0.467 nan 8.360 nan 0.000 0.408 560 Q N 2.112 121.326 119.800 -0.976 0.000 2.364 560 Q HA -0.002 4.336 4.340 -0.003 0.000 0.267 560 Q C -0.030 175.689 176.000 -0.468 0.000 0.999 560 Q CA 0.271 55.339 55.803 -1.224 0.000 0.886 560 Q CB 0.317 28.131 28.738 -1.540 0.000 1.243 560 Q HN 0.435 nan 8.270 nan 0.000 0.415 561 N N -0.415 118.127 118.700 -0.264 0.000 2.900 561 N HA -0.218 4.520 4.740 -0.003 0.000 0.240 561 N C -0.979 174.488 175.510 -0.073 0.000 0.953 561 N CA 1.147 54.127 53.050 -0.117 0.000 0.950 561 N CB -1.512 36.908 38.487 -0.112 0.000 1.102 561 N HN 0.624 nan 8.380 nan 0.000 0.593 562 A N 0.629 123.399 122.820 -0.083 0.000 2.440 562 A HA 0.408 4.726 4.320 -0.003 0.000 0.251 562 A C 1.191 178.779 177.584 0.007 0.000 1.089 562 A CA 0.044 52.061 52.037 -0.033 0.000 0.779 562 A CB 0.394 19.358 19.000 -0.060 0.000 1.022 562 A HN 0.291 nan 8.150 nan 0.000 0.492 563 R N 1.320 121.843 120.500 0.039 0.000 2.432 563 R HA 0.325 4.663 4.340 -0.003 0.000 0.260 563 R C 0.669 176.992 176.300 0.037 0.000 0.935 563 R CA 0.533 56.662 56.100 0.048 0.000 1.080 563 R CB 0.664 31.001 30.300 0.062 0.000 1.155 563 R HN 0.920 nan 8.270 nan 0.000 0.531 564 G N 0.808 109.596 108.800 -0.020 0.000 2.428 564 G HA2 0.386 4.344 3.960 -0.003 0.000 0.304 564 G HA3 0.386 4.344 3.960 -0.003 0.000 0.304 564 G C -1.719 172.905 174.900 -0.460 0.000 1.303 564 G CA -0.986 43.934 45.100 -0.301 0.000 0.825 564 G HN 0.179 nan 8.290 nan 0.000 0.484 565 R N -1.801 118.153 120.500 -0.910 0.000 2.712 565 R HA 0.581 4.919 4.340 -0.003 0.000 0.272 565 R C -1.741 174.165 176.300 -0.656 0.000 1.032 565 R CA -1.072 54.678 56.100 -0.584 0.000 0.874 565 R CB 0.631 30.782 30.300 -0.248 0.000 1.256 565 R HN 0.479 nan 8.270 nan 0.000 0.468 566 Y N 0.561 120.824 120.300 -0.061 0.000 2.304 566 Y HA 0.458 5.006 4.550 -0.003 0.000 0.327 566 Y C 0.680 176.576 175.900 -0.007 0.000 1.209 566 Y CA -0.076 58.046 58.100 0.037 0.000 1.299 566 Y CB 1.616 40.146 38.460 0.116 0.000 1.249 566 Y HN 0.517 nan 8.280 nan 0.000 0.519 567 V N 0.145 120.152 119.914 0.156 0.000 3.007 567 V HA 0.540 4.658 4.120 -0.003 0.000 0.311 567 V C -1.867 174.279 176.094 0.088 0.000 1.120 567 V CA -1.309 61.016 62.300 0.041 0.000 0.980 567 V CB 1.976 33.697 31.823 -0.170 0.000 1.033 567 V HN 0.610 nan 8.190 nan 0.000 0.429 568 Y N 4.009 124.255 120.300 -0.091 0.000 2.328 568 Y HA 0.760 5.308 4.550 -0.003 0.000 0.337 568 Y C -0.752 175.033 175.900 -0.191 0.000 0.966 568 Y CA -1.275 56.765 58.100 -0.099 0.000 1.136 568 Y CB 1.561 39.970 38.460 -0.085 0.000 1.170 568 Y HN 0.763 nan 8.280 nan 0.000 0.470 569 L N 9.309 130.047 121.223 -0.807 0.000 2.265 569 L HA 0.378 4.716 4.340 -0.003 0.000 0.289 569 L C -1.990 174.222 176.870 -1.097 0.000 1.033 569 L CA -1.910 52.460 54.840 -0.783 0.000 0.814 569 L CB 1.543 43.319 42.059 -0.472 0.000 1.203 569 L HN 0.540 nan 8.230 nan 0.000 0.423 570 P HA -0.055 nan 4.420 nan 0.000 0.233 570 P C -0.250 176.714 177.300 -0.560 0.000 1.167 570 P CA 0.819 63.401 63.100 -0.864 0.000 0.770 570 P CB 0.384 31.286 31.700 -1.330 0.000 0.837 571 E N -2.404 117.546 120.200 -0.417 0.000 2.454 571 E HA 0.316 4.664 4.350 -0.003 0.000 0.279 571 E C -0.698 175.826 176.600 -0.126 0.000 1.029 571 E CA -1.095 55.200 56.400 -0.175 0.000 0.831 571 E CB 0.863 30.539 29.700 -0.041 0.000 1.405 571 E HN -0.166 nan 8.360 nan 0.000 0.463 575 F N 5.707 125.626 119.950 -0.052 0.000 2.494 575 F HA 0.291 4.817 4.527 -0.002 0.000 0.369 575 F C -0.428 175.182 175.800 -0.317 0.000 1.098 575 F CA -0.646 57.179 58.000 -0.291 0.000 1.154 575 F CB 0.221 39.104 39.000 -0.195 0.000 1.103 575 F HN 0.267 nan 8.300 nan 0.000 0.549 576 I N 6.574 126.812 120.570 -0.554 0.000 2.441 576 I HA 0.374 4.542 4.170 -0.003 0.000 0.295 576 I C -0.483 175.232 176.117 -0.670 0.000 0.994 576 I CA -0.910 60.049 61.300 -0.567 0.000 1.144 576 I CB 1.785 39.575 38.000 -0.350 0.000 1.314 576 I HN 0.494 nan 8.210 nan 0.000 0.445 577 K N 5.316 125.344 120.400 -0.619 0.000 2.471 577 K HA 0.501 4.819 4.320 -0.003 0.000 0.252 577 K C -0.817 175.592 176.600 -0.318 0.000 0.938 577 K CA -0.534 55.516 56.287 -0.395 0.000 0.796 577 K CB 2.211 34.466 32.500 -0.408 0.000 1.161 577 K HN 0.144 nan 8.250 nan 0.000 0.425 581 D N 1.381 121.785 120.400 0.007 0.000 2.328 581 D HA 0.270 4.908 4.640 -0.003 0.000 0.226 581 D C 1.358 177.663 176.300 0.008 0.000 1.066 581 D CA 0.835 54.838 54.000 0.004 0.000 0.861 581 D CB -0.108 40.688 40.800 -0.006 0.000 0.912 581 D HN 0.417 nan 8.370 nan 0.000 0.521 582 G N 0.263 109.077 108.800 0.023 0.000 2.176 582 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.253 582 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.253 582 G C 0.447 175.359 174.900 0.019 0.000 0.979 582 G CA 0.503 45.625 45.100 0.037 0.000 0.641 582 G HN 0.780 nan 8.290 nan 0.000 0.530 583 S N -0.579 115.112 115.700 -0.015 0.000 2.713 583 S HA 0.816 5.284 4.470 -0.003 0.000 0.277 583 S C 0.036 174.563 174.600 -0.122 0.000 1.168 583 S CA -0.649 57.514 58.200 -0.061 0.000 0.994 583 S CB 1.892 65.052 63.200 -0.068 0.000 1.054 583 S HN 0.684 nan 8.310 nan 0.000 0.555 584 I N 1.824 122.277 120.570 -0.194 0.000 2.439 584 I HA 0.284 4.452 4.170 -0.003 0.000 0.285 584 I C -0.059 175.884 176.117 -0.289 0.000 1.021 584 I CA -0.547 60.554 61.300 -0.333 0.000 1.091 584 I CB 2.105 39.830 38.000 -0.460 0.000 1.242 584 I HN 0.815 nan 8.210 nan 0.000 0.439 585 S N 4.609 120.124 115.700 -0.309 0.000 2.584 585 S HA 0.528 4.996 4.470 -0.003 0.000 0.273 585 S C -0.483 173.904 174.600 -0.355 0.000 1.311 585 S CA -0.531 57.496 58.200 -0.289 0.000 1.034 585 S CB 2.072 65.104 63.200 -0.280 0.000 0.939 585 S HN 0.712 nan 8.310 nan 0.000 0.513 586 E N 0.476 120.507 120.200 -0.282 0.000 2.290 586 E HA 0.371 4.719 4.350 -0.003 0.000 0.274 586 E C -1.719 174.771 176.600 -0.183 0.000 0.889 586 E CA -0.342 55.899 56.400 -0.264 0.000 0.760 586 E CB 1.674 31.234 29.700 -0.233 0.000 1.206 586 E HN 0.839 nan 8.360 nan 0.000 0.419 587 E N 3.678 123.797 120.200 -0.135 0.000 2.291 587 E HA 0.252 4.600 4.350 -0.003 0.000 0.276 587 E C -1.453 175.157 176.600 0.017 0.000 0.896 587 E CA -0.734 55.647 56.400 -0.031 0.000 0.774 587 E CB 1.975 31.702 29.700 0.046 0.000 1.227 587 E HN 0.289 nan 8.360 nan 0.000 0.413 588 V N 5.692 125.606 119.914 -0.000 0.000 2.521 588 V HA 0.197 4.315 4.120 -0.003 0.000 0.286 588 V C 0.095 176.218 176.094 0.048 0.000 1.034 588 V CA 0.240 62.561 62.300 0.035 0.000 1.045 588 V CB 0.413 32.258 31.823 0.037 0.000 0.974 588 V HN 0.556 nan 8.190 nan 0.000 0.480 589 L N 5.139 126.384 121.223 0.037 0.000 2.362 589 L HA 0.550 4.888 4.340 -0.003 0.000 0.275 589 L C 0.227 177.075 176.870 -0.036 0.000 0.998 589 L CA -0.554 54.232 54.840 -0.090 0.000 0.820 589 L CB 2.158 44.002 42.059 -0.358 0.000 1.270 589 L HN 0.583 nan 8.230 nan 0.000 0.415 590 E N 2.048 122.283 120.200 0.059 0.000 2.371 590 E HA 0.140 4.488 4.350 -0.003 0.000 0.257 590 E C -0.354 176.311 176.600 0.110 0.000 1.134 590 E CA -0.653 55.804 56.400 0.095 0.000 0.919 590 E CB 1.209 30.974 29.700 0.108 0.000 1.025 590 E HN 0.339 nan 8.360 nan 0.000 0.438 591 K N 0.560 120.965 120.400 0.007 0.000 2.561 591 K HA 0.080 4.398 4.320 -0.003 0.000 0.280 591 K C 0.133 176.712 176.600 -0.035 0.000 0.975 591 K CA 1.032 57.266 56.287 -0.088 0.000 1.024 591 K CB 0.016 32.461 32.500 -0.093 0.000 0.883 591 K HN 0.701 nan 8.250 nan 0.000 0.496 592 G N 0.803 109.508 108.800 -0.158 0.000 2.331 592 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.479 592 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.479 592 G C -1.344 173.550 174.900 -0.011 0.000 1.262 592 G CA -0.535 44.551 45.100 -0.023 0.000 1.029 592 G HN 0.548 nan 8.290 nan 0.000 0.487 593 V N 2.301 122.207 119.914 -0.013 0.000 2.498 593 V HA 0.607 4.725 4.120 -0.003 0.000 0.279 593 V C 0.166 176.111 176.094 -0.249 0.000 1.048 593 V CA -0.193 62.119 62.300 0.020 0.000 0.967 593 V CB 1.085 32.938 31.823 0.050 0.000 0.988 593 V HN 0.737 nan 8.190 nan 0.000 0.473 594 H N 3.043 122.166 119.070 0.088 0.000 2.895 594 H HA 0.332 4.886 4.556 -0.003 0.000 0.373 594 H C -1.581 173.836 175.328 0.149 0.000 1.174 594 H CA -0.533 55.566 56.048 0.084 0.000 1.144 594 H CB 2.452 32.203 29.762 -0.019 0.000 1.793 594 H HN 0.617 nan 8.280 nan 0.000 0.551 595 Y N 2.482 122.857 120.300 0.124 0.000 2.328 595 Y HA 0.360 4.908 4.550 -0.003 0.000 0.337 595 Y C -0.454 175.415 175.900 -0.053 0.000 1.008 595 Y CA -0.631 57.432 58.100 -0.063 0.000 1.129 595 Y CB 0.714 39.062 38.460 -0.187 0.000 1.185 595 Y HN 0.378 nan 8.280 nan 0.000 0.476 596 V N 2.315 121.891 119.914 -0.563 0.000 2.715 596 V HA 0.550 4.668 4.120 -0.003 0.000 0.310 596 V C -0.789 175.067 176.094 -0.395 0.000 1.054 596 V CA -1.033 61.029 62.300 -0.396 0.000 0.928 596 V CB 1.842 33.266 31.823 -0.665 0.000 1.007 596 V HN 0.650 nan 8.190 nan 0.000 0.437 597 D N 2.658 123.032 120.400 -0.044 0.000 2.264 597 D HA 0.581 5.219 4.640 -0.003 0.000 0.250 597 D C -0.519 175.839 176.300 0.097 0.000 1.113 597 D CA 0.115 54.132 54.000 0.027 0.000 0.871 597 D CB 1.835 42.698 40.800 0.105 0.000 1.167 597 D HN 0.543 nan 8.370 nan 0.000 0.447 598 V N 1.707 121.645 119.914 0.039 0.000 2.509 598 V HA 0.470 4.588 4.120 -0.003 0.000 0.289 598 V C 0.241 176.360 176.094 0.042 0.000 1.026 598 V CA -1.046 61.295 62.300 0.068 0.000 0.872 598 V CB 1.451 33.322 31.823 0.080 0.000 1.017 598 V HN 0.680 nan 8.190 nan 0.000 0.436 599 A N 3.798 126.640 122.820 0.035 0.000 2.366 599 A HA 0.629 4.947 4.320 -0.003 0.000 0.249 599 A C 1.247 178.843 177.584 0.020 0.000 1.084 599 A CA -0.291 51.761 52.037 0.025 0.000 0.794 599 A CB 0.392 19.401 19.000 0.014 0.000 1.034 599 A HN 0.890 nan 8.150 nan 0.000 0.491 600 L N 0.350 121.580 121.223 0.013 0.000 2.129 600 L HA -0.221 4.117 4.340 -0.003 0.000 0.212 600 L C 1.668 178.504 176.870 -0.057 0.000 1.087 600 L CA 1.865 56.700 54.840 -0.009 0.000 0.757 600 L CB -0.402 41.645 42.059 -0.020 0.000 0.896 600 L HN 0.974 nan 8.230 nan 0.000 0.434 601 N N -0.952 117.718 118.700 -0.051 0.000 2.276 601 N HA 0.008 4.746 4.740 -0.003 0.000 0.212 601 N C -0.252 175.243 175.510 -0.026 0.000 1.127 601 N CA 0.010 53.021 53.050 -0.065 0.000 0.834 601 N CB 0.015 38.466 38.487 -0.059 0.000 1.014 601 N HN 0.327 nan 8.380 nan 0.000 0.491 602 E N -0.159 120.039 120.200 -0.003 0.000 2.183 602 E HA 0.446 4.793 4.350 -0.003 0.000 0.271 602 E C -1.028 175.607 176.600 0.058 0.000 0.919 602 E CA -1.006 55.408 56.400 0.023 0.000 0.781 602 E CB 2.658 32.363 29.700 0.008 0.000 1.140 602 E HN -0.126 nan 8.360 nan 0.000 0.402 603 V N 4.821 124.798 119.914 0.106 0.000 2.313 603 V HA 0.314 4.432 4.120 -0.003 0.000 0.278 603 V C -2.153 174.085 176.094 0.239 0.000 1.017 603 V CA -1.682 60.717 62.300 0.166 0.000 0.823 603 V CB 0.890 32.767 31.823 0.091 0.000 1.010 603 V HN 0.570 nan 8.190 nan 0.000 0.443 604 P HA 0.732 nan 4.420 nan 0.000 0.287 604 P C -1.265 176.147 177.300 0.186 0.000 1.270 604 P CA -0.546 62.641 63.100 0.146 0.000 0.844 604 P CB 2.329 34.163 31.700 0.223 0.000 1.068 605 L N -1.669 119.547 121.223 -0.012 0.000 2.765 605 L HA 0.698 5.036 4.340 -0.003 0.000 0.263 605 L C -1.502 175.214 176.870 -0.257 0.000 1.068 605 L CA -0.927 53.901 54.840 -0.020 0.000 0.903 605 L CB 0.862 43.014 42.059 0.156 0.000 1.512 605 L HN 0.095 nan 8.230 nan 0.000 0.404 606 F N 0.789 120.802 119.950 0.105 0.000 2.529 606 F HA 0.720 5.246 4.527 -0.003 0.000 0.320 606 F C -0.295 175.541 175.800 0.059 0.000 1.118 606 F CA -0.536 57.523 58.000 0.098 0.000 0.915 606 F CB 1.974 41.011 39.000 0.061 0.000 1.161 606 F HN 0.302 nan 8.300 nan 0.000 0.445 607 I N 3.554 124.253 120.570 0.215 0.000 2.331 607 I HA 0.373 4.540 4.170 -0.003 0.000 0.292 607 I C 0.150 176.420 176.117 0.255 0.000 0.998 607 I CA -0.758 60.643 61.300 0.168 0.000 1.267 607 I CB 1.179 39.233 38.000 0.090 0.000 1.386 607 I HN 0.531 nan 8.210 nan 0.000 0.476 608 R N 3.568 124.183 120.500 0.191 0.000 2.623 608 R HA 0.060 4.398 4.340 -0.003 0.000 0.271 608 R C 0.435 176.775 176.300 0.066 0.000 1.043 608 R CA -0.120 56.066 56.100 0.144 0.000 1.083 608 R CB 0.411 30.778 30.300 0.111 0.000 0.974 608 R HN 0.629 nan 8.270 nan 0.000 0.436 609 S N 1.515 117.134 115.700 -0.135 0.000 2.642 609 S HA 0.043 4.511 4.470 -0.003 0.000 0.308 609 S C 1.266 175.581 174.600 -0.474 0.000 1.255 609 S CA 1.072 58.873 58.200 -0.665 0.000 1.057 609 S CB -0.045 62.925 63.200 -0.383 0.000 0.785 609 S HN 0.867 nan 8.310 nan 0.000 0.500 610 G N 3.603 112.011 108.800 -0.653 0.000 2.143 610 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.248 610 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.248 610 G C -0.095 174.794 174.900 -0.019 0.000 0.991 610 G CA 0.463 45.437 45.100 -0.210 0.000 0.689 610 G HN 0.694 nan 8.290 nan 0.000 0.522 611 K N -0.570 119.868 120.400 0.064 0.000 2.400 611 K HA 0.856 5.174 4.320 -0.003 0.000 0.246 611 K C 0.243 176.947 176.600 0.172 0.000 0.995 611 K CA -0.133 56.232 56.287 0.131 0.000 0.840 611 K CB 1.793 34.363 32.500 0.117 0.000 1.293 611 K HN 0.872 nan 8.250 nan 0.000 0.445 612 C N -0.835 118.533 119.300 0.112 0.000 3.173 612 C HA 0.856 5.314 4.460 -0.003 0.000 0.310 612 C C -0.529 174.379 174.990 -0.137 0.000 1.306 612 C CA -1.137 57.894 59.018 0.022 0.000 1.426 612 C CB 0.245 28.014 27.740 0.047 0.000 1.800 612 C HN 0.844 nan 8.230 nan 0.000 0.470 613 I N -0.939 119.465 120.570 -0.277 0.000 2.689 613 I HA 0.872 5.039 4.170 -0.003 0.000 0.299 613 I C -2.820 173.109 176.117 -0.313 0.000 1.059 613 I CA -2.433 58.536 61.300 -0.551 0.000 1.055 613 I CB 2.416 39.881 38.000 -0.892 0.000 1.243 613 I HN 0.541 nan 8.210 nan 0.000 0.425 614 P HA 0.304 nan 4.420 nan 0.000 0.284 614 P C -0.967 176.323 177.300 -0.017 0.000 1.253 614 P CA -0.357 62.706 63.100 -0.062 0.000 0.800 614 P CB 2.089 33.816 31.700 0.045 0.000 0.961 615 V N 2.345 122.274 119.914 0.025 0.000 2.577 615 V HA 0.571 4.689 4.120 -0.003 0.000 0.303 615 V C 0.389 176.538 176.094 0.092 0.000 1.042 615 V CA -0.777 61.578 62.300 0.091 0.000 0.872 615 V CB 1.540 33.430 31.823 0.111 0.000 0.998 615 V HN 0.783 nan 8.190 nan 0.000 0.423 616 A N 3.911 126.797 122.820 0.108 0.000 2.252 616 A HA 0.771 5.089 4.320 -0.003 0.000 0.305 616 A C 0.101 177.744 177.584 0.098 0.000 1.097 616 A CA -0.546 51.545 52.037 0.091 0.000 0.849 616 A CB 0.461 19.514 19.000 0.088 0.000 1.142 616 A HN 0.727 nan 8.150 nan 0.000 0.499 617 E N 0.233 120.479 120.200 0.076 0.000 2.390 617 E HA 0.371 4.719 4.350 -0.003 0.000 0.261 617 E C 0.349 176.996 176.600 0.078 0.000 1.076 617 E CA 0.202 56.644 56.400 0.070 0.000 0.905 617 E CB 0.873 30.600 29.700 0.045 0.000 0.984 617 E HN 0.701 nan 8.360 nan 0.000 0.427 618 A N 1.300 124.162 122.820 0.070 0.000 2.488 618 A HA 0.460 4.778 4.320 -0.003 0.000 0.249 618 A C -0.047 177.564 177.584 0.045 0.000 1.083 618 A CA 0.384 52.461 52.037 0.066 0.000 0.768 618 A CB 0.118 19.142 19.000 0.040 0.000 1.017 618 A HN 0.546 nan 8.150 nan 0.000 0.496 619 A N 1.745 124.600 122.820 0.060 0.000 2.479 619 A HA 0.690 5.008 4.320 -0.003 0.000 0.296 619 A C 0.297 177.820 177.584 -0.102 0.000 1.121 619 A CA -0.529 51.523 52.037 0.024 0.000 0.743 619 A CB 0.889 19.938 19.000 0.081 0.000 1.323 619 A HN 0.789 nan 8.150 nan 0.000 0.415 620 E N -0.761 119.377 120.200 -0.104 0.000 2.474 620 E HA 0.137 4.484 4.350 -0.003 0.000 0.194 620 E C 0.038 176.509 176.600 -0.214 0.000 1.041 620 E CA 0.624 56.901 56.400 -0.205 0.000 0.874 620 E CB 0.101 29.772 29.700 -0.049 0.000 0.914 620 E HN 0.732 nan 8.360 nan 0.000 0.498 621 C N -3.731 115.554 119.300 -0.023 0.000 3.288 621 C HA 0.345 4.803 4.460 -0.003 0.000 0.318 621 C C 1.686 176.867 174.990 0.318 0.000 1.356 621 C CA -0.998 58.135 59.018 0.191 0.000 1.359 621 C CB 0.739 28.535 27.740 0.093 0.000 1.688 621 C HN -0.041 nan 8.230 nan 0.000 0.467 622 V N 1.680 121.799 119.914 0.340 0.000 2.332 622 V HA -0.220 3.898 4.120 -0.003 0.000 0.248 622 V C 2.804 178.949 176.094 0.084 0.000 1.055 622 V CA 2.625 65.028 62.300 0.172 0.000 1.038 622 V CB -0.757 31.120 31.823 0.091 0.000 0.651 622 V HN 1.056 nan 8.190 nan 0.000 0.450 623 K N -0.195 120.245 120.400 0.066 0.000 2.103 623 K HA -0.237 4.081 4.320 -0.003 0.000 0.207 623 K C 1.447 178.065 176.600 0.031 0.000 1.048 623 K CA 1.921 58.224 56.287 0.026 0.000 0.930 623 K CB -0.181 32.323 32.500 0.007 0.000 0.716 623 K HN 0.449 nan 8.250 nan 0.000 0.444 624 D N 0.596 121.027 120.400 0.052 0.000 2.340 624 D HA 0.065 4.703 4.640 -0.003 0.000 0.220 624 D C 0.190 176.523 176.300 0.056 0.000 1.039 624 D CA 0.188 54.214 54.000 0.044 0.000 0.866 624 D CB 0.080 40.901 40.800 0.036 0.000 0.913 624 D HN 0.242 nan 8.370 nan 0.000 0.523 625 I N 1.634 122.249 120.570 0.075 0.000 2.598 625 I HA -0.089 4.079 4.170 -0.003 0.000 0.284 625 I C 0.733 176.880 176.117 0.049 0.000 1.140 625 I CA 0.020 61.366 61.300 0.077 0.000 1.420 625 I CB 0.410 38.462 38.000 0.087 0.000 1.387 625 I HN -0.272 nan 8.210 nan 0.000 0.553 626 D N 5.626 126.054 120.400 0.047 0.000 2.374 626 D HA 0.033 4.671 4.640 -0.003 0.000 0.240 626 D C 1.094 177.419 176.300 0.042 0.000 1.229 626 D CA -0.241 53.781 54.000 0.037 0.000 0.895 626 D CB 0.806 41.625 40.800 0.032 0.000 1.046 626 D HN 0.636 nan 8.370 nan 0.000 0.498 627 T N 0.328 114.905 114.554 0.038 0.000 3.122 627 T HA 0.018 4.366 4.350 -0.003 0.000 0.250 627 T C 1.345 176.070 174.700 0.042 0.000 1.067 627 T CA -0.038 62.090 62.100 0.047 0.000 0.966 627 T CB 0.261 69.158 68.868 0.048 0.000 1.002 627 T HN 0.288 nan 8.240 nan 0.000 0.542 628 E N 2.390 122.609 120.200 0.032 0.000 2.017 628 E HA -0.054 4.294 4.350 -0.003 0.000 0.193 628 E C 0.900 177.518 176.600 0.031 0.000 0.997 628 E CA 1.191 57.606 56.400 0.027 0.000 0.804 628 E CB 0.062 29.774 29.700 0.019 0.000 0.757 628 E HN 0.524 nan 8.360 nan 0.000 0.448 632 L N 4.396 125.610 121.223 -0.015 0.000 2.275 632 L HA 0.569 4.907 4.340 -0.003 0.000 0.288 632 L C -0.484 176.349 176.870 -0.061 0.000 1.046 632 L CA -0.713 54.110 54.840 -0.027 0.000 0.805 632 L CB 1.094 43.156 42.059 0.005 0.000 1.193 632 L HN 0.514 nan 8.230 nan 0.000 0.426 633 I N 2.488 123.001 120.570 -0.094 0.000 2.509 633 I HA 0.775 4.943 4.170 -0.003 0.000 0.293 633 I C 0.582 176.625 176.117 -0.124 0.000 1.020 633 I CA -0.142 61.079 61.300 -0.132 0.000 1.088 633 I CB 1.185 39.081 38.000 -0.173 0.000 1.267 633 I HN 0.806 nan 8.210 nan 0.000 0.430 634 G N 5.864 114.576 108.800 -0.146 0.000 2.250 634 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.196 634 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.196 634 G C -1.530 173.256 174.900 -0.190 0.000 1.308 634 G CA -0.774 44.245 45.100 -0.135 0.000 1.207 634 G HN 0.323 nan 8.290 nan 0.000 0.505 635 Y N 2.339 122.631 120.300 -0.014 0.000 2.327 635 Y HA 0.525 5.073 4.550 -0.003 0.000 0.336 635 Y C 1.118 177.020 175.900 0.004 0.000 1.035 635 Y CA -0.209 57.890 58.100 -0.001 0.000 1.165 635 Y CB 1.151 39.618 38.460 0.011 0.000 1.181 635 Y HN 0.495 nan 8.280 nan 0.000 0.494 636 E N 1.490 121.761 120.200 0.118 0.000 2.452 636 E HA 0.174 4.522 4.350 -0.003 0.000 0.261 636 E C 0.904 177.563 176.600 0.099 0.000 0.987 636 E CA 1.234 57.681 56.400 0.079 0.000 0.926 636 E CB 0.317 30.045 29.700 0.048 0.000 0.934 636 E HN 0.976 nan 8.360 nan 0.000 0.452 637 G N 2.387 111.231 108.800 0.074 0.000 2.195 637 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.246 637 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.246 637 G C 0.298 175.240 174.900 0.070 0.000 0.984 637 G CA 0.311 45.449 45.100 0.064 0.000 0.633 637 G HN 0.655 nan 8.290 nan 0.000 0.525 638 S N -0.336 115.419 115.700 0.091 0.000 2.652 638 S HA 0.806 5.274 4.470 -0.003 0.000 0.270 638 S C 0.118 174.778 174.600 0.101 0.000 1.243 638 S CA 0.340 58.597 58.200 0.095 0.000 0.999 638 S CB 2.133 65.405 63.200 0.120 0.000 0.973 638 S HN 0.784 nan 8.310 nan 0.000 0.544 639 S N 0.586 116.352 115.700 0.110 0.000 2.566 639 S HA 0.605 5.073 4.470 -0.003 0.000 0.298 639 S C -1.611 173.109 174.600 0.200 0.000 1.083 639 S CA -0.580 57.694 58.200 0.125 0.000 0.978 639 S CB 1.031 64.278 63.200 0.078 0.000 1.073 639 S HN 0.721 nan 8.310 nan 0.000 0.491 640 Y N 1.190 121.535 120.300 0.075 0.000 2.391 640 Y HA 0.429 4.977 4.550 -0.004 0.000 0.341 640 Y C -0.508 175.458 175.900 0.110 0.000 0.965 640 Y CA -0.530 57.631 58.100 0.101 0.000 1.067 640 Y CB 1.358 39.887 38.460 0.115 0.000 1.199 640 Y HN 0.554 nan 8.280 nan 0.000 0.450 641 T N 8.088 122.278 114.554 -0.607 0.000 2.739 641 T HA 0.247 4.595 4.350 -0.003 0.000 0.298 641 T C -0.710 173.586 174.700 -0.673 0.000 0.929 641 T CA -0.218 61.628 62.100 -0.423 0.000 1.014 641 T CB -0.217 68.542 68.868 -0.181 0.000 0.914 641 T HN 0.529 nan 8.240 nan 0.000 0.509 642 L N 5.470 126.548 121.223 -0.242 0.000 2.281 642 L HA 0.438 4.776 4.340 -0.003 0.000 0.285 642 L C -0.657 176.214 176.870 0.002 0.000 1.074 642 L CA -0.722 54.127 54.840 0.016 0.000 0.817 642 L CB 0.218 42.407 42.059 0.218 0.000 1.168 642 L HN 0.611 nan 8.230 nan 0.000 0.434 643 Y N 5.431 125.650 120.300 -0.135 0.000 2.327 643 Y HA 0.479 5.027 4.550 -0.003 0.000 0.336 643 Y C -0.352 175.457 175.900 -0.152 0.000 1.035 643 Y CA -0.215 57.691 58.100 -0.323 0.000 1.165 643 Y CB 0.664 38.857 38.460 -0.445 0.000 1.181 643 Y HN 0.746 nan 8.280 nan 0.000 0.494 644 E N 4.479 124.347 120.200 -0.553 0.000 2.308 644 E HA 0.417 4.765 4.350 -0.003 0.000 0.275 644 E C -1.846 174.516 176.600 -0.397 0.000 0.890 644 E CA -0.975 55.288 56.400 -0.229 0.000 0.754 644 E CB 2.198 31.883 29.700 -0.025 0.000 1.207 644 E HN 0.600 nan 8.360 nan 0.000 0.426 645 D N 1.233 121.590 120.400 -0.071 0.000 2.846 645 D HA 0.118 4.756 4.640 -0.003 0.000 0.273 645 D C 0.417 176.746 176.300 0.049 0.000 1.145 645 D CA -0.413 53.568 54.000 -0.032 0.000 1.091 645 D CB -0.065 40.785 40.800 0.083 0.000 1.364 645 D HN 0.436 nan 8.370 nan 0.000 0.613 646 D N -1.536 118.901 120.400 0.062 0.000 2.348 646 D HA 0.089 4.726 4.640 -0.003 0.000 0.216 646 D C 1.631 177.936 176.300 0.009 0.000 0.970 646 D CA 1.150 55.175 54.000 0.042 0.000 0.889 646 D CB -0.455 40.395 40.800 0.084 0.000 0.912 646 D HN 0.873 nan 8.370 nan 0.000 0.524 647 G N 0.290 109.121 108.800 0.051 0.000 2.184 647 G HA2 -0.324 3.633 3.960 -0.003 0.000 0.264 647 G HA3 -0.324 3.633 3.960 -0.003 0.000 0.264 647 G C 0.966 175.835 174.900 -0.053 0.000 0.975 647 G CA 0.662 45.749 45.100 -0.022 0.000 0.642 647 G HN 0.485 nan 8.290 nan 0.000 0.536 648 I N -1.110 119.401 120.570 -0.099 0.000 3.565 648 I HA 0.287 4.455 4.170 -0.003 0.000 0.287 648 I C 1.495 177.338 176.117 -0.457 0.000 1.193 648 I CA 0.079 61.187 61.300 -0.320 0.000 1.402 648 I CB 0.094 37.804 38.000 -0.484 0.000 1.284 648 I HN 0.222 nan 8.210 nan 0.000 0.454 649 H N 0.239 119.287 119.070 -0.036 0.000 2.994 649 H HA 0.386 4.939 4.556 -0.004 0.000 0.276 649 H C -0.111 175.134 175.328 -0.138 0.000 1.575 649 H CA -0.646 55.354 56.048 -0.080 0.000 1.583 649 H CB 0.690 30.401 29.762 -0.084 0.000 1.735 649 H HN -0.188 nan 8.280 nan 0.000 0.901 650 K N 0.461 120.770 120.400 -0.152 0.000 2.758 650 K HA 0.082 4.400 4.320 -0.003 0.000 0.208 650 K C -0.609 175.492 176.600 -0.833 0.000 1.091 650 K CA -0.005 55.833 56.287 -0.749 0.000 1.059 650 K CB 0.495 32.677 32.500 -0.531 0.000 0.801 650 K HN 0.385 nan 8.250 nan 0.000 0.470 651 D N 0.422 120.606 120.400 -0.359 0.000 2.713 651 D HA 0.006 4.644 4.640 -0.003 0.000 0.229 651 D C 0.340 176.638 176.300 -0.002 0.000 1.136 651 D CA -0.188 53.717 54.000 -0.159 0.000 1.010 651 D CB 0.098 40.861 40.800 -0.061 0.000 1.084 651 D HN 0.109 nan 8.370 nan 0.000 0.495 652 Y N -0.155 120.207 120.300 0.103 0.000 2.439 652 Y HA 0.031 4.579 4.550 -0.004 0.000 0.292 652 Y C 1.520 177.530 175.900 0.182 0.000 1.130 652 Y CA 0.338 58.534 58.100 0.160 0.000 1.254 652 Y CB -0.016 38.506 38.460 0.102 0.000 1.000 652 Y HN 0.219 nan 8.280 nan 0.000 0.554 653 D N -0.529 120.022 120.400 0.252 0.000 2.339 653 D HA -0.011 4.627 4.640 -0.003 0.000 0.217 653 D C 0.311 176.709 176.300 0.164 0.000 1.050 653 D CA 0.219 54.344 54.000 0.208 0.000 0.856 653 D CB 0.010 40.891 40.800 0.134 0.000 0.922 653 D HN 0.030 nan 8.370 nan 0.000 0.518 654 K N 1.651 122.126 120.400 0.125 0.000 2.472 654 K HA -0.040 4.278 4.320 -0.003 0.000 0.280 654 K C 1.240 177.923 176.600 0.138 0.000 1.028 654 K CA 0.076 56.412 56.287 0.082 0.000 1.045 654 K CB 1.020 33.534 32.500 0.023 0.000 0.902 654 K HN -0.028 nan 8.250 nan 0.000 0.478 655 K N 2.403 122.873 120.400 0.117 0.000 2.113 655 K HA -0.189 4.129 4.320 -0.003 0.000 0.208 655 K C 1.302 177.981 176.600 0.132 0.000 1.047 655 K CA 1.356 57.725 56.287 0.136 0.000 0.928 655 K CB -0.086 32.449 32.500 0.059 0.000 0.716 655 K HN 0.479 nan 8.250 nan 0.000 0.446 656 E N 0.691 120.921 120.200 0.050 0.000 2.401 656 E HA -0.082 4.266 4.350 -0.003 0.000 0.199 656 E C 0.915 177.471 176.600 -0.074 0.000 1.023 656 E CA 0.417 56.817 56.400 -0.000 0.000 0.859 656 E CB -0.219 29.470 29.700 -0.017 0.000 0.780 656 E HN 0.380 nan 8.360 nan 0.000 0.523 657 N N -0.210 118.408 118.700 -0.137 0.000 2.381 657 N HA -0.104 4.634 4.740 -0.003 0.000 0.182 657 N C -0.244 174.895 175.510 -0.617 0.000 1.025 657 N CA 0.741 53.486 53.050 -0.508 0.000 0.888 657 N CB 0.008 38.048 38.487 -0.744 0.000 0.965 657 N HN 0.178 nan 8.380 nan 0.000 0.438 658 Y N -0.063 120.146 120.300 -0.153 0.000 2.352 658 Y HA 0.465 5.014 4.550 -0.002 0.000 0.339 658 Y C 0.405 176.268 175.900 -0.062 0.000 0.992 658 Y CA -0.784 57.263 58.100 -0.088 0.000 1.100 658 Y CB 1.622 40.059 38.460 -0.037 0.000 1.192 658 Y HN -0.350 nan 8.280 nan 0.000 0.458 659 R N 2.231 122.780 120.500 0.082 0.000 2.532 659 R HA 0.589 4.927 4.340 -0.003 0.000 0.297 659 R C -1.798 174.533 176.300 0.050 0.000 0.984 659 R CA -0.846 55.286 56.100 0.054 0.000 0.884 659 R CB 1.933 32.253 30.300 0.034 0.000 1.182 659 R HN 0.519 nan 8.270 nan 0.000 0.442 660 V N 6.154 126.094 119.914 0.044 0.000 2.432 660 V HA 0.288 4.406 4.120 -0.003 0.000 0.271 660 V C 0.333 176.465 176.094 0.064 0.000 1.046 660 V CA -0.289 62.033 62.300 0.038 0.000 0.945 660 V CB 1.064 32.903 31.823 0.026 0.000 0.992 660 V HN 0.548 nan 8.190 nan 0.000 0.471 661 L N 5.178 126.462 121.223 0.101 0.000 2.334 661 L HA 0.762 5.100 4.340 -0.003 0.000 0.275 661 L C 0.175 177.115 176.870 0.116 0.000 1.036 661 L CA -0.362 54.553 54.840 0.124 0.000 0.807 661 L CB 2.138 44.310 42.059 0.190 0.000 1.231 661 L HN 0.747 nan 8.230 nan 0.000 0.438 662 T N -1.196 113.411 114.554 0.088 0.000 2.928 662 T HA 0.375 4.723 4.350 -0.003 0.000 0.296 662 T C -0.538 174.200 174.700 0.062 0.000 1.000 662 T CA -0.962 61.183 62.100 0.076 0.000 0.989 662 T CB 2.323 71.225 68.868 0.057 0.000 1.005 662 T HN 0.501 nan 8.240 nan 0.000 0.442 663 K N 0.000 120.438 120.400 0.064 0.000 2.780 663 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 663 K CA 0.000 56.315 56.287 0.046 0.000 0.838 663 K CB 0.000 32.528 32.500 0.046 0.000 1.064 663 K HN 0.000 nan 8.250 nan 0.000 0.543