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 1lnz_1_B DATA FIRST_RESID 2 DATA SEQUENCE FVDQVKVYVK GGDGGNGXVA FRREKYVPKG GPAGGDGGKG GDVVFEVDEG DATA SEQUENCE LRTLXDFRYK KHFKAIRGEH GXSKNQHGRN ADDXVIKVPP GTVVTDDDTK DATA SEQUENCE QVIADLTEHG QRAVIARGGR GGRGNSRFAT PANPAPQLSE NGEPGKERYI DATA SEQUENCE VLELKVLADV GLVGFPSVGK STLLSVVSSA KPKIXXXXXX XXXPNLGXVE DATA SEQUENCE TDDGRSFVXA DLPGLIEXXX XXXXXGHQFL RHIERTRVIV HVIDXSGLEG DATA SEQUENCE RDPYDDYLTI NQELSEYNLR LTERPQIIVA NKXDXPEAAE NLEAFKEKLT DATA SEQUENCE DDYPVFPISA VTREGLRELL FEVANQLENT PEFPLY 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.806 175.800 0.009 0.000 0.967 2 F CA 0.000 58.022 58.000 0.036 0.000 1.383 2 F CB 0.000 39.062 39.000 0.103 0.000 1.145 3 V N -0.772 119.228 119.914 0.143 0.000 2.668 3 V HA 0.746 4.866 4.120 -0.000 0.000 0.304 3 V C -1.388 174.741 176.094 0.057 0.000 1.071 3 V CA -0.499 61.844 62.300 0.072 0.000 0.894 3 V CB 1.947 33.784 31.823 0.023 0.000 1.008 3 V HN 0.636 nan 8.190 nan 0.000 0.425 4 D N 3.211 123.633 120.400 0.036 0.000 2.225 4 D HA 0.492 5.132 4.640 -0.000 0.000 0.248 4 D C -0.456 175.838 176.300 -0.011 0.000 1.096 4 D CA 0.332 54.342 54.000 0.016 0.000 0.863 4 D CB 1.846 42.650 40.800 0.006 0.000 1.156 4 D HN 0.841 nan 8.370 nan 0.000 0.450 5 Q N 1.702 121.495 119.800 -0.012 0.000 2.356 5 Q HA 0.642 4.982 4.340 -0.000 0.000 0.270 5 Q C -1.418 174.563 176.000 -0.031 0.000 1.058 5 Q CA -0.980 54.806 55.803 -0.027 0.000 0.802 5 Q CB 2.134 30.865 28.738 -0.012 0.000 1.303 5 Q HN 0.396 nan 8.270 nan 0.000 0.444 6 V N -0.665 119.215 119.914 -0.057 0.000 2.971 6 V HA 0.672 4.792 4.120 -0.000 0.000 0.309 6 V C -1.487 174.589 176.094 -0.030 0.000 1.130 6 V CA -0.962 61.313 62.300 -0.042 0.000 0.964 6 V CB 2.153 33.939 31.823 -0.062 0.000 1.029 6 V HN 0.654 nan 8.190 nan 0.000 0.427 7 K N 2.678 123.092 120.400 0.022 0.000 2.206 7 K HA 0.860 5.180 4.320 -0.000 0.000 0.264 7 K C -0.798 175.856 176.600 0.089 0.000 0.967 7 K CA -0.655 55.668 56.287 0.059 0.000 0.844 7 K CB 2.176 34.728 32.500 0.087 0.000 1.099 7 K HN 1.101 nan 8.250 nan 0.000 0.441 8 V N -0.446 119.535 119.914 0.111 0.000 3.159 8 V HA 0.524 4.644 4.120 -0.000 0.000 0.308 8 V C -1.652 174.507 176.094 0.108 0.000 1.190 8 V CA -1.122 61.264 62.300 0.143 0.000 1.037 8 V CB 1.529 33.552 31.823 0.332 0.000 1.060 8 V HN 0.787 nan 8.190 nan 0.000 0.437 9 Y N 2.513 122.743 120.300 -0.116 0.000 2.409 9 Y HA 0.843 5.393 4.550 -0.000 0.000 0.339 9 Y C -0.455 175.452 175.900 0.011 0.000 1.033 9 Y CA -0.390 57.554 58.100 -0.259 0.000 1.094 9 Y CB 1.990 40.219 38.460 -0.384 0.000 1.210 9 Y HN 0.992 nan 8.280 nan 0.000 0.456 10 V N 3.179 122.601 119.914 -0.819 0.000 3.007 10 V HA 0.733 4.853 4.120 -0.000 0.000 0.311 10 V C -1.436 174.227 176.094 -0.719 0.000 1.120 10 V CA -1.087 60.931 62.300 -0.469 0.000 0.980 10 V CB 2.015 33.697 31.823 -0.236 0.000 1.033 10 V HN 0.790 nan 8.190 nan 0.000 0.429 11 K N 1.558 121.768 120.400 -0.317 0.000 2.561 11 K HA 0.581 4.901 4.320 -0.000 0.000 0.254 11 K C -0.063 176.505 176.600 -0.053 0.000 0.942 11 K CA 0.262 56.432 56.287 -0.194 0.000 0.818 11 K CB 2.070 34.538 32.500 -0.052 0.000 1.306 11 K HN 1.312 nan 8.250 nan 0.000 0.435 12 G N 1.013 109.783 108.800 -0.051 0.000 2.616 12 G HA2 0.420 4.380 3.960 -0.000 0.000 0.268 12 G HA3 0.420 4.380 3.960 -0.000 0.000 0.268 12 G C 0.174 175.079 174.900 0.009 0.000 1.213 12 G CA -0.190 44.897 45.100 -0.021 0.000 0.926 12 G HN 0.554 nan 8.290 nan 0.000 0.523 13 G N -1.184 107.623 108.800 0.011 0.000 2.664 13 G HA2 0.269 4.229 3.960 -0.000 0.000 0.242 13 G HA3 0.269 4.229 3.960 -0.000 0.000 0.242 13 G C 0.200 175.114 174.900 0.023 0.000 1.225 13 G CA -0.150 44.961 45.100 0.019 0.000 0.849 13 G HN 0.431 nan 8.290 nan 0.000 0.581 14 D N -0.527 119.892 120.400 0.032 0.000 2.349 14 D HA 0.275 4.915 4.640 -0.000 0.000 0.215 14 D C 1.354 177.682 176.300 0.048 0.000 1.016 14 D CA 1.315 55.341 54.000 0.043 0.000 0.870 14 D CB -0.047 40.789 40.800 0.059 0.000 0.917 14 D HN 0.962 nan 8.370 nan 0.000 0.524 15 G N -0.497 108.326 108.800 0.038 0.000 3.172 15 G HA2 0.108 4.068 3.960 -0.000 0.000 0.686 15 G HA3 0.108 4.068 3.960 -0.000 0.000 0.686 15 G C 0.350 175.301 174.900 0.085 0.000 1.009 15 G CA -0.579 44.550 45.100 0.048 0.000 0.787 15 G HN 0.359 nan 8.290 nan 0.000 0.559 16 G N 1.476 110.326 108.800 0.084 0.000 2.467 16 G HA2 0.515 4.474 3.960 -0.000 0.000 0.257 16 G HA3 0.515 4.474 3.960 -0.000 0.000 0.257 16 G C 0.144 175.195 174.900 0.252 0.000 1.227 16 G CA -0.532 44.677 45.100 0.181 0.000 0.835 16 G HN 0.783 nan 8.290 nan 0.000 0.556 17 N N 0.206 119.151 118.700 0.408 0.000 2.514 17 N HA 0.354 5.094 4.740 -0.000 0.000 0.277 17 N C 0.917 176.488 175.510 0.102 0.000 1.126 17 N CA -0.004 53.120 53.050 0.123 0.000 0.978 17 N CB 1.530 39.958 38.487 -0.099 0.000 1.106 17 N HN 0.614 nan 8.380 nan 0.000 0.461 21 A N 4.210 126.782 122.820 -0.412 0.000 2.599 21 A HA 1.046 5.365 4.320 -0.000 0.000 0.290 21 A C -1.874 175.236 177.584 -0.789 0.000 1.101 21 A CA -0.529 51.287 52.037 -0.368 0.000 0.674 21 A CB 1.885 20.791 19.000 -0.155 0.000 1.277 21 A HN 0.737 nan 8.150 nan 0.000 0.419 22 F N -0.411 119.541 119.950 0.003 0.000 2.664 22 F HA 0.881 5.407 4.527 -0.000 0.000 0.317 22 F C 0.355 176.153 175.800 -0.002 0.000 1.108 22 F CA -0.451 57.551 58.000 0.004 0.000 0.957 22 F CB 2.276 41.280 39.000 0.006 0.000 1.365 22 F HN 0.887 nan 8.300 nan 0.000 0.475 23 R N -0.275 120.342 120.500 0.195 0.000 2.664 23 R HA 0.515 4.855 4.340 -0.000 0.000 0.266 23 R C -1.740 174.608 176.300 0.080 0.000 1.046 23 R CA -1.192 54.968 56.100 0.100 0.000 0.885 23 R CB 1.340 31.668 30.300 0.046 0.000 1.254 23 R HN 0.561 nan 8.270 nan 0.000 0.465 24 R N 1.314 121.840 120.500 0.044 0.000 2.449 24 R HA 0.080 4.420 4.340 -0.000 0.000 0.296 24 R C -0.392 175.912 176.300 0.006 0.000 1.047 24 R CA -0.001 56.112 56.100 0.022 0.000 1.018 24 R CB 0.607 30.908 30.300 0.002 0.000 0.962 24 R HN 0.501 nan 8.270 nan 0.000 0.428 25 E N 1.544 121.746 120.200 0.004 0.000 2.254 25 E HA 0.158 4.508 4.350 -0.000 0.000 0.258 25 E C 0.680 177.224 176.600 -0.093 0.000 1.033 25 E CA -0.491 55.898 56.400 -0.019 0.000 0.893 25 E CB 1.059 30.773 29.700 0.024 0.000 1.204 25 E HN 0.246 nan 8.360 nan 0.000 0.425 26 K N 0.183 120.477 120.400 -0.178 0.000 1.987 26 K HA -0.173 4.147 4.320 -0.000 0.000 0.216 26 K C 0.530 176.765 176.600 -0.608 0.000 1.051 26 K CA 1.720 57.725 56.287 -0.471 0.000 0.942 26 K CB -0.166 31.921 32.500 -0.689 0.000 0.722 26 K HN 0.462 nan 8.250 nan 0.000 0.444 27 Y N -0.943 119.367 120.300 0.017 0.000 2.708 27 Y HA 0.268 4.818 4.550 -0.000 0.000 0.287 27 Y C -0.347 175.563 175.900 0.017 0.000 1.145 27 Y CA -0.549 57.560 58.100 0.015 0.000 1.249 27 Y CB 1.214 39.682 38.460 0.014 0.000 1.152 27 Y HN -0.181 nan 8.280 nan 0.000 0.532 28 V N 2.426 122.384 119.914 0.074 0.000 2.944 28 V HA 0.256 4.376 4.120 -0.000 0.000 0.259 28 V C -2.233 173.880 176.094 0.030 0.000 0.849 28 V CA -1.414 60.925 62.300 0.064 0.000 0.976 28 V CB 1.658 33.529 31.823 0.081 0.000 0.997 28 V HN 0.001 nan 8.190 nan 0.000 0.498 29 P HA -0.042 nan 4.420 nan 0.000 0.230 29 P C 1.052 178.354 177.300 0.003 0.000 1.158 29 P CA 0.688 63.789 63.100 0.002 0.000 0.769 29 P CB 0.282 31.980 31.700 -0.004 0.000 0.807 30 K N -0.045 120.357 120.400 0.003 0.000 2.439 30 K HA 0.148 4.468 4.320 -0.000 0.000 0.197 30 K C 1.170 177.752 176.600 -0.031 0.000 1.041 30 K CA 0.750 57.026 56.287 -0.017 0.000 0.970 30 K CB -0.341 32.148 32.500 -0.019 0.000 0.773 30 K HN 0.293 nan 8.250 nan 0.000 0.479 31 G N -0.298 108.510 108.800 0.014 0.000 2.764 31 G HA2 0.177 4.136 3.960 -0.000 0.000 0.678 31 G HA3 0.177 4.136 3.960 -0.000 0.000 0.678 31 G C -0.612 174.380 174.900 0.152 0.000 1.341 31 G CA -0.652 44.485 45.100 0.062 0.000 0.836 31 G HN 0.267 nan 8.290 nan 0.000 0.632 32 G N 1.527 110.471 108.800 0.240 0.000 2.571 32 G HA2 0.885 4.844 3.960 -0.000 0.000 0.304 32 G HA3 0.885 4.844 3.960 -0.000 0.000 0.304 32 G C -2.591 172.467 174.900 0.263 0.000 1.314 32 G CA -1.369 43.869 45.100 0.230 0.000 0.975 32 G HN 0.582 nan 8.290 nan 0.000 0.485 33 P HA 0.214 nan 4.420 nan 0.000 0.265 33 P C 0.072 177.288 177.300 -0.140 0.000 1.222 33 P CA 0.198 63.219 63.100 -0.131 0.000 0.767 33 P CB 1.474 33.158 31.700 -0.027 0.000 0.801 34 A N 3.489 126.158 122.820 -0.251 0.000 2.643 34 A HA 0.482 4.802 4.320 -0.000 0.000 0.295 34 A C 0.870 178.344 177.584 -0.183 0.000 1.065 34 A CA -0.349 51.593 52.037 -0.159 0.000 0.986 34 A CB -0.057 18.886 19.000 -0.095 0.000 1.212 34 A HN 0.516 nan 8.150 nan 0.000 0.516 35 G N 0.226 108.903 108.800 -0.205 0.000 2.320 35 G HA2 0.485 4.445 3.960 -0.000 0.000 0.300 35 G HA3 0.485 4.445 3.960 -0.000 0.000 0.300 35 G C 0.450 175.276 174.900 -0.123 0.000 1.126 35 G CA 0.283 45.290 45.100 -0.156 0.000 0.896 35 G HN 0.578 nan 8.290 nan 0.000 0.436 36 G N 1.927 110.637 108.800 -0.150 0.000 2.606 36 G HA2 0.400 4.360 3.960 -0.000 0.000 0.252 36 G HA3 0.400 4.360 3.960 -0.000 0.000 0.252 36 G C -0.416 174.496 174.900 0.020 0.000 1.206 36 G CA -0.366 44.604 45.100 -0.217 0.000 0.861 36 G HN 0.524 nan 8.290 nan 0.000 0.561 37 D N -1.115 119.445 120.400 0.266 0.000 2.383 37 D HA 0.505 5.145 4.640 -0.000 0.000 0.248 37 D C 0.892 177.294 176.300 0.170 0.000 1.170 37 D CA 0.388 54.543 54.000 0.259 0.000 0.977 37 D CB 1.061 42.035 40.800 0.291 0.000 1.120 37 D HN 0.489 nan 8.370 nan 0.000 0.481 38 G N -1.477 107.399 108.800 0.126 0.000 2.451 38 G HA2 0.547 4.507 3.960 -0.000 0.000 0.303 38 G HA3 0.547 4.507 3.960 -0.000 0.000 0.303 38 G C 0.026 174.973 174.900 0.078 0.000 1.166 38 G CA -0.607 44.563 45.100 0.116 0.000 0.884 38 G HN 0.413 nan 8.290 nan 0.000 0.514 39 G N -0.595 108.236 108.800 0.051 0.000 2.437 39 G HA2 0.486 4.446 3.960 -0.000 0.000 0.319 39 G HA3 0.486 4.446 3.960 -0.000 0.000 0.319 39 G C -0.147 174.761 174.900 0.013 0.000 1.158 39 G CA -0.743 44.372 45.100 0.024 0.000 0.899 39 G HN 0.648 nan 8.290 nan 0.000 0.502 40 K N 0.423 120.825 120.400 0.004 0.000 2.401 40 K HA 0.302 4.621 4.320 -0.000 0.000 0.278 40 K C 0.954 177.553 176.600 -0.002 0.000 1.018 40 K CA -0.114 56.173 56.287 0.001 0.000 0.981 40 K CB 0.181 32.677 32.500 -0.006 0.000 0.933 40 K HN 0.498 nan 8.250 nan 0.000 0.477 41 G N 2.213 111.015 108.800 0.002 0.000 2.636 41 G HA2 0.253 4.213 3.960 -0.000 0.000 0.246 41 G HA3 0.253 4.213 3.960 -0.000 0.000 0.246 41 G C 0.019 174.917 174.900 -0.002 0.000 1.216 41 G CA -0.432 44.669 45.100 0.001 0.000 0.854 41 G HN 0.748 nan 8.290 nan 0.000 0.572 42 G N -0.193 108.608 108.800 0.000 0.000 2.527 42 G HA2 0.431 4.391 3.960 -0.000 0.000 0.248 42 G HA3 0.431 4.391 3.960 -0.000 0.000 0.248 42 G C -0.486 174.412 174.900 -0.004 0.000 1.231 42 G CA -0.372 44.729 45.100 0.001 0.000 0.838 42 G HN 0.488 nan 8.290 nan 0.000 0.570 43 D N -0.721 119.673 120.400 -0.011 0.000 2.277 43 D HA 0.409 5.049 4.640 -0.000 0.000 0.250 43 D C -0.146 176.140 176.300 -0.024 0.000 1.032 43 D CA -0.171 53.813 54.000 -0.028 0.000 0.947 43 D CB 2.050 42.828 40.800 -0.037 0.000 1.159 43 D HN 0.050 nan 8.370 nan 0.000 0.460 44 V N 1.749 121.630 119.914 -0.056 0.000 2.370 44 V HA 0.339 4.458 4.120 -0.000 0.000 0.283 44 V C 0.013 176.045 176.094 -0.104 0.000 1.023 44 V CA -0.592 61.676 62.300 -0.053 0.000 0.857 44 V CB 1.504 33.276 31.823 -0.085 0.000 0.985 44 V HN 0.230 nan 8.190 nan 0.000 0.443 45 V N 5.041 124.944 119.914 -0.020 0.000 2.680 45 V HA 0.555 4.675 4.120 -0.000 0.000 0.309 45 V C -0.788 175.433 176.094 0.212 0.000 1.052 45 V CA -0.705 61.598 62.300 0.004 0.000 0.908 45 V CB 2.084 33.915 31.823 0.012 0.000 1.001 45 V HN 0.579 nan 8.190 nan 0.000 0.431 46 F N 2.510 122.410 119.950 -0.083 0.000 2.411 46 F HA 0.564 5.091 4.527 -0.000 0.000 0.352 46 F C 0.324 176.087 175.800 -0.061 0.000 1.123 46 F CA -1.183 56.773 58.000 -0.074 0.000 1.044 46 F CB 1.468 40.423 39.000 -0.076 0.000 1.135 46 F HN 0.580 nan 8.300 nan 0.000 0.461 47 E N 2.623 122.880 120.200 0.094 0.000 2.199 47 E HA 0.529 4.879 4.350 -0.000 0.000 0.269 47 E C -1.422 175.157 176.600 -0.034 0.000 0.899 47 E CA -0.685 55.720 56.400 0.008 0.000 0.772 47 E CB 2.233 31.916 29.700 -0.028 0.000 1.155 47 E HN 0.326 nan 8.360 nan 0.000 0.408 48 V N 3.569 123.449 119.914 -0.056 0.000 2.555 48 V HA 0.150 4.270 4.120 -0.000 0.000 0.286 48 V C -0.158 175.871 176.094 -0.108 0.000 1.044 48 V CA 0.069 62.335 62.300 -0.056 0.000 1.026 48 V CB 1.249 33.054 31.823 -0.030 0.000 0.981 48 V HN 0.642 nan 8.190 nan 0.000 0.480 49 D N 2.643 123.036 120.400 -0.012 0.000 2.686 49 D HA 0.231 4.871 4.640 -0.000 0.000 0.249 49 D C 0.992 177.394 176.300 0.170 0.000 1.260 49 D CA -0.569 53.476 54.000 0.075 0.000 0.910 49 D CB 1.717 42.538 40.800 0.035 0.000 1.323 49 D HN 0.720 nan 8.370 nan 0.000 0.561 50 E N 1.823 122.221 120.200 0.330 0.000 2.333 50 E HA -0.083 4.267 4.350 -0.000 0.000 0.198 50 E C 1.478 178.110 176.600 0.053 0.000 1.007 50 E CA 0.707 57.180 56.400 0.122 0.000 0.845 50 E CB -0.038 29.664 29.700 0.002 0.000 0.766 50 E HN 0.460 nan 8.360 nan 0.000 0.507 51 G N 1.292 110.133 108.800 0.068 0.000 2.598 51 G HA2 0.018 3.978 3.960 -0.000 0.000 0.215 51 G HA3 0.018 3.978 3.960 -0.000 0.000 0.215 51 G C 0.704 175.624 174.900 0.034 0.000 1.131 51 G CA 0.007 45.128 45.100 0.036 0.000 0.785 51 G HN 0.059 nan 8.290 nan 0.000 0.539 52 L N -0.303 120.944 121.223 0.040 0.000 2.334 52 L HA 0.506 4.846 4.340 -0.000 0.000 0.275 52 L C 1.334 178.225 176.870 0.035 0.000 1.036 52 L CA -0.775 54.084 54.840 0.032 0.000 0.807 52 L CB 1.844 43.916 42.059 0.021 0.000 1.231 52 L HN 0.213 nan 8.230 nan 0.000 0.438 53 R N -0.780 119.744 120.500 0.040 0.000 2.556 53 R HA 0.213 4.553 4.340 -0.000 0.000 0.276 53 R C 0.266 176.586 176.300 0.034 0.000 0.931 53 R CA 0.048 56.173 56.100 0.041 0.000 1.061 53 R CB 0.585 30.922 30.300 0.062 0.000 1.432 53 R HN 0.674 nan 8.270 nan 0.000 0.547 54 T N -1.541 113.031 114.554 0.030 0.000 2.645 54 T HA 0.645 4.995 4.350 -0.000 0.000 0.273 54 T C -0.339 174.386 174.700 0.041 0.000 0.960 54 T CA -0.847 61.265 62.100 0.020 0.000 1.051 54 T CB 1.521 70.388 68.868 -0.001 0.000 1.366 54 T HN 0.008 nan 8.240 nan 0.000 0.536 58 F N 0.734 120.651 119.950 -0.055 0.000 2.804 58 F HA 0.206 4.733 4.527 -0.000 0.000 0.303 58 F C 1.815 177.574 175.800 -0.068 0.000 1.154 58 F CA 0.446 58.451 58.000 0.007 0.000 1.401 58 F CB 0.304 39.307 39.000 0.006 0.000 1.106 58 F HN -0.245 nan 8.300 nan 0.000 0.568 59 R N -1.622 118.806 120.500 -0.119 0.000 2.334 59 R HA 0.146 4.486 4.340 -0.000 0.000 0.216 59 R C 0.689 176.842 176.300 -0.244 0.000 0.905 59 R CA 0.566 56.528 56.100 -0.230 0.000 1.064 59 R CB -0.255 29.809 30.300 -0.393 0.000 1.046 59 R HN 0.379 nan 8.270 nan 0.000 0.508 60 Y N -1.657 118.660 120.300 0.028 0.000 2.594 60 Y HA 0.292 4.842 4.550 -0.000 0.000 0.283 60 Y C 0.492 176.374 175.900 -0.030 0.000 1.140 60 Y CA -0.567 57.529 58.100 -0.006 0.000 1.261 60 Y CB 0.662 39.105 38.460 -0.028 0.000 1.358 60 Y HN -0.267 nan 8.280 nan 0.000 0.513 61 K N 1.623 122.080 120.400 0.095 0.000 2.339 61 K HA 0.210 4.530 4.320 -0.000 0.000 0.264 61 K C 0.055 176.577 176.600 -0.129 0.000 0.986 61 K CA -0.323 55.903 56.287 -0.102 0.000 0.866 61 K CB 0.774 33.130 32.500 -0.240 0.000 1.103 61 K HN -0.094 nan 8.250 nan 0.000 0.441 62 K N 2.233 122.543 120.400 -0.149 0.000 2.370 62 K HA 0.115 4.435 4.320 -0.000 0.000 0.194 62 K C -0.052 176.343 176.600 -0.340 0.000 1.070 62 K CA 0.162 56.383 56.287 -0.111 0.000 0.998 62 K CB 0.529 32.960 32.500 -0.115 0.000 0.911 62 K HN 0.544 nan 8.250 nan 0.000 0.533 63 H N 0.244 119.176 119.070 -0.230 0.000 2.481 63 H HA 0.347 4.903 4.556 -0.000 0.000 0.333 63 H C -1.021 174.086 175.328 -0.369 0.000 1.066 63 H CA -0.622 55.388 56.048 -0.064 0.000 1.209 63 H CB 0.725 30.490 29.762 0.004 0.000 1.445 63 H HN -0.143 nan 8.280 nan 0.000 0.488 64 F N 2.023 122.116 119.950 0.239 0.000 2.507 64 F HA 0.302 4.829 4.527 -0.000 0.000 0.328 64 F C 0.319 176.189 175.800 0.115 0.000 1.136 64 F CA -0.819 57.272 58.000 0.151 0.000 0.930 64 F CB 1.767 40.847 39.000 0.133 0.000 1.166 64 F HN 0.217 nan 8.300 nan 0.000 0.436 65 K N 2.598 123.143 120.400 0.241 0.000 2.604 65 K HA 0.759 5.079 4.320 -0.000 0.000 0.247 65 K C -0.444 176.230 176.600 0.123 0.000 0.956 65 K CA -0.335 56.053 56.287 0.169 0.000 0.896 65 K CB 1.235 33.832 32.500 0.162 0.000 1.131 65 K HN 0.715 nan 8.250 nan 0.000 0.440 66 A N 3.558 126.436 122.820 0.097 0.000 2.448 66 A HA 0.286 4.605 4.320 -0.000 0.000 0.239 66 A C -0.072 177.541 177.584 0.048 0.000 1.080 66 A CA -0.163 51.914 52.037 0.067 0.000 0.779 66 A CB -0.108 18.917 19.000 0.041 0.000 1.026 66 A HN 0.676 nan 8.150 nan 0.000 0.499 67 I N 0.052 120.642 120.570 0.033 0.000 2.779 67 I HA 0.343 4.513 4.170 -0.000 0.000 0.285 67 I C 0.928 177.048 176.117 0.005 0.000 1.134 67 I CA -0.111 61.199 61.300 0.017 0.000 1.398 67 I CB 0.438 38.442 38.000 0.006 0.000 1.404 67 I HN 0.746 nan 8.210 nan 0.000 0.587 68 R N 3.055 123.549 120.500 -0.009 0.000 2.404 68 R HA 0.684 5.024 4.340 -0.000 0.000 0.291 68 R C 0.107 176.376 176.300 -0.052 0.000 1.025 68 R CA -0.532 55.556 56.100 -0.019 0.000 0.991 68 R CB 0.096 30.387 30.300 -0.014 0.000 1.053 68 R HN 0.788 nan 8.270 nan 0.000 0.479 69 G N 2.038 110.816 108.800 -0.037 0.000 2.484 69 G HA2 0.068 4.028 3.960 -0.000 0.000 0.235 69 G HA3 0.068 4.028 3.960 -0.000 0.000 0.235 69 G C -0.454 174.379 174.900 -0.111 0.000 1.282 69 G CA -0.564 44.509 45.100 -0.045 0.000 0.857 69 G HN 0.844 nan 8.290 nan 0.000 0.571 70 E N 1.036 121.172 120.200 -0.108 0.000 2.392 70 E HA 0.123 4.473 4.350 -0.000 0.000 0.259 70 E C -0.420 176.098 176.600 -0.136 0.000 1.108 70 E CA -0.683 55.601 56.400 -0.193 0.000 0.916 70 E CB 0.616 30.253 29.700 -0.106 0.000 0.989 70 E HN 0.559 nan 8.360 nan 0.000 0.432 71 H N 0.659 119.740 119.070 0.019 0.000 2.671 71 H HA 0.205 4.761 4.556 -0.000 0.000 0.372 71 H C 0.701 176.039 175.328 0.017 0.000 1.227 71 H CA 0.266 56.326 56.048 0.020 0.000 1.426 71 H CB 0.558 30.329 29.762 0.015 0.000 1.480 71 H HN 0.729 nan 8.280 nan 0.000 0.611 75 K N 0.875 121.232 120.400 -0.072 0.000 3.117 75 K HA -0.168 4.151 4.320 -0.000 0.000 0.269 75 K C -0.355 176.179 176.600 -0.109 0.000 1.098 75 K CA 0.632 56.879 56.287 -0.068 0.000 0.785 75 K CB -2.170 30.302 32.500 -0.047 0.000 1.242 75 K HN 0.718 nan 8.250 nan 0.000 0.491 76 N N 0.355 118.960 118.700 -0.158 0.000 2.710 76 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 76 N C -0.251 174.996 175.510 -0.439 0.000 1.059 76 N CA 1.541 54.425 53.050 -0.277 0.000 0.720 76 N CB -0.598 37.775 38.487 -0.190 0.000 0.983 76 N HN 0.711 nan 8.380 nan 0.000 0.544 77 Q N 1.186 120.810 119.800 -0.293 0.000 2.389 77 Q HA 0.047 4.387 4.340 -0.000 0.000 0.244 77 Q C -0.428 175.442 176.000 -0.217 0.000 1.056 77 Q CA -0.356 55.318 55.803 -0.215 0.000 0.908 77 Q CB 0.350 29.033 28.738 -0.092 0.000 1.273 77 Q HN 0.210 nan 8.270 nan 0.000 0.471 78 H N 2.635 121.702 119.070 -0.004 0.000 2.803 78 H HA 0.085 4.641 4.556 -0.000 0.000 0.330 78 H C 0.680 176.010 175.328 0.003 0.000 1.057 78 H CA 0.466 56.514 56.048 -0.001 0.000 1.458 78 H CB 0.649 30.407 29.762 -0.007 0.000 1.470 78 H HN 0.815 nan 8.280 nan 0.000 0.560 79 G N 3.033 111.905 108.800 0.119 0.000 2.630 79 G HA2 0.027 3.987 3.960 -0.000 0.000 0.236 79 G HA3 0.027 3.987 3.960 -0.000 0.000 0.236 79 G C 0.347 175.280 174.900 0.055 0.000 1.248 79 G CA -0.485 44.653 45.100 0.064 0.000 0.844 79 G HN 0.548 nan 8.290 nan 0.000 0.588 80 R N 0.076 120.589 120.500 0.022 0.000 2.532 80 R HA 0.182 4.522 4.340 -0.000 0.000 0.272 80 R C -0.242 176.058 176.300 -0.000 0.000 1.032 80 R CA -0.741 55.367 56.100 0.013 0.000 1.089 80 R CB 0.561 30.864 30.300 0.005 0.000 1.098 80 R HN 0.495 nan 8.270 nan 0.000 0.526 81 N N 0.546 119.245 118.700 -0.002 0.000 2.518 81 N HA 0.143 4.883 4.740 -0.000 0.000 0.266 81 N C -0.485 175.019 175.510 -0.010 0.000 1.196 81 N CA 0.028 53.074 53.050 -0.007 0.000 0.947 81 N CB 1.131 39.613 38.487 -0.007 0.000 1.098 81 N HN 0.604 nan 8.380 nan 0.000 0.450 82 A N 0.797 123.610 122.820 -0.012 0.000 2.366 82 A HA 0.138 4.458 4.320 -0.000 0.000 0.249 82 A C 0.113 177.694 177.584 -0.005 0.000 1.084 82 A CA -0.317 51.713 52.037 -0.011 0.000 0.794 82 A CB 0.078 19.072 19.000 -0.011 0.000 1.034 82 A HN 0.665 nan 8.150 nan 0.000 0.491 83 D N 0.377 120.776 120.400 -0.001 0.000 2.308 83 D HA 0.335 4.975 4.640 -0.000 0.000 0.251 83 D C -0.091 176.214 176.300 0.008 0.000 1.127 83 D CA -0.007 53.995 54.000 0.003 0.000 0.876 83 D CB 0.536 41.339 40.800 0.005 0.000 1.176 83 D HN 0.427 nan 8.370 nan 0.000 0.446 87 I N 5.125 125.718 120.570 0.039 0.000 2.406 87 I HA 0.517 4.687 4.170 -0.000 0.000 0.290 87 I C 0.066 176.108 176.117 -0.124 0.000 0.999 87 I CA -0.474 60.782 61.300 -0.075 0.000 1.124 87 I CB 1.830 39.698 38.000 -0.221 0.000 1.289 87 I HN 0.399 nan 8.210 nan 0.000 0.441 88 K N 5.910 126.230 120.400 -0.133 0.000 2.249 88 K HA 0.602 4.922 4.320 -0.000 0.000 0.280 88 K C -0.476 176.048 176.600 -0.127 0.000 1.033 88 K CA -0.382 55.840 56.287 -0.108 0.000 0.946 88 K CB 1.606 34.063 32.500 -0.071 0.000 1.005 88 K HN 0.467 nan 8.250 nan 0.000 0.469 89 V N -0.653 119.204 119.914 -0.094 0.000 3.040 89 V HA 0.608 4.728 4.120 -0.000 0.000 0.312 89 V C -2.584 173.498 176.094 -0.019 0.000 1.115 89 V CA -2.615 59.653 62.300 -0.054 0.000 0.998 89 V CB 2.073 33.803 31.823 -0.155 0.000 1.042 89 V HN 0.555 nan 8.190 nan 0.000 0.433 90 P HA 0.347 nan 4.420 nan 0.000 0.272 90 P C -2.867 174.437 177.300 0.007 0.000 1.240 90 P CA -1.487 61.620 63.100 0.011 0.000 0.791 90 P CB -0.122 31.587 31.700 0.015 0.000 0.978 91 P HA 0.122 nan 4.420 nan 0.000 0.271 91 P C 0.824 178.127 177.300 0.004 0.000 1.216 91 P CA 1.168 64.279 63.100 0.019 0.000 0.776 91 P CB -0.098 31.619 31.700 0.028 0.000 0.881 92 G N 1.147 109.948 108.800 0.001 0.000 2.132 92 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.234 92 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.234 92 G C 0.061 174.953 174.900 -0.013 0.000 0.989 92 G CA -0.224 44.873 45.100 -0.006 0.000 0.676 92 G HN 0.554 nan 8.290 nan 0.000 0.522 93 T N 1.120 115.665 114.554 -0.015 0.000 2.737 93 T HA 0.472 4.822 4.350 -0.000 0.000 0.296 93 T C 0.605 175.298 174.700 -0.011 0.000 0.922 93 T CA -0.181 61.901 62.100 -0.030 0.000 1.079 93 T CB 2.046 70.883 68.868 -0.053 0.000 0.892 93 T HN 0.407 nan 8.240 nan 0.000 0.514 94 V N 4.984 124.886 119.914 -0.021 0.000 2.465 94 V HA 0.330 4.450 4.120 -0.000 0.000 0.279 94 V C 0.201 176.289 176.094 -0.010 0.000 1.045 94 V CA -0.658 61.635 62.300 -0.012 0.000 0.938 94 V CB 1.369 33.181 31.823 -0.018 0.000 0.986 94 V HN 0.662 nan 8.190 nan 0.000 0.467 95 V N 4.261 124.176 119.914 0.002 0.000 2.417 95 V HA 0.697 4.817 4.120 -0.000 0.000 0.291 95 V C 0.181 176.261 176.094 -0.023 0.000 1.024 95 V CA -0.329 61.970 62.300 -0.001 0.000 0.861 95 V CB 1.734 33.560 31.823 0.004 0.000 0.985 95 V HN 1.022 nan 8.190 nan 0.000 0.436 96 T N 0.206 114.747 114.554 -0.020 0.000 2.893 96 T HA 0.397 4.747 4.350 -0.000 0.000 0.293 96 T C -0.785 173.909 174.700 -0.010 0.000 1.027 96 T CA -0.716 61.373 62.100 -0.018 0.000 0.988 96 T CB 1.928 70.790 68.868 -0.011 0.000 1.043 96 T HN 0.596 nan 8.240 nan 0.000 0.461 97 D N 1.614 122.008 120.400 -0.010 0.000 2.425 97 D HA 0.063 4.703 4.640 -0.000 0.000 0.247 97 D C 0.348 176.668 176.300 0.033 0.000 1.147 97 D CA 0.073 54.078 54.000 0.008 0.000 0.879 97 D CB 1.334 42.135 40.800 0.001 0.000 1.179 97 D HN 0.663 nan 8.370 nan 0.000 0.456 98 D N 2.225 122.668 120.400 0.072 0.000 2.363 98 D HA -0.049 4.591 4.640 -0.000 0.000 0.226 98 D C 0.589 176.918 176.300 0.049 0.000 1.020 98 D CA 0.537 54.579 54.000 0.071 0.000 0.892 98 D CB 0.481 41.354 40.800 0.122 0.000 0.900 98 D HN 0.408 nan 8.370 nan 0.000 0.531 99 D N -1.635 118.796 120.400 0.051 0.000 2.716 99 D HA -0.031 4.608 4.640 -0.000 0.000 0.273 99 D C 1.698 178.008 176.300 0.018 0.000 1.024 99 D CA 0.873 54.892 54.000 0.031 0.000 0.944 99 D CB 0.244 41.072 40.800 0.047 0.000 1.186 99 D HN 0.243 nan 8.370 nan 0.000 0.485 100 T N -0.522 114.042 114.554 0.018 0.000 3.113 100 T HA -0.000 4.350 4.350 -0.000 0.000 0.256 100 T C 0.844 175.545 174.700 0.003 0.000 1.131 100 T CA 0.087 62.191 62.100 0.007 0.000 1.074 100 T CB 0.115 68.985 68.868 0.003 0.000 0.944 100 T HN -0.135 nan 8.240 nan 0.000 0.516 101 K N 0.926 121.329 120.400 0.005 0.000 2.975 101 K HA -0.216 4.104 4.320 -0.000 0.000 0.257 101 K C -0.009 176.589 176.600 -0.004 0.000 1.005 101 K CA 0.789 57.078 56.287 0.002 0.000 0.738 101 K CB -2.088 30.412 32.500 -0.000 0.000 1.236 101 K HN 0.854 nan 8.250 nan 0.000 0.483 102 Q N -0.051 119.745 119.800 -0.006 0.000 2.274 102 Q HA 0.379 4.719 4.340 -0.000 0.000 0.260 102 Q C -0.522 175.469 176.000 -0.015 0.000 0.974 102 Q CA -0.721 55.075 55.803 -0.011 0.000 0.876 102 Q CB 1.764 30.495 28.738 -0.012 0.000 1.297 102 Q HN 0.037 nan 8.270 nan 0.000 0.446 103 V N 6.581 126.485 119.914 -0.017 0.000 2.390 103 V HA -0.042 4.077 4.120 -0.000 0.000 0.260 103 V C 1.461 177.539 176.094 -0.027 0.000 1.043 103 V CA 0.522 62.809 62.300 -0.020 0.000 1.047 103 V CB -0.373 31.440 31.823 -0.018 0.000 1.066 103 V HN 0.885 nan 8.190 nan 0.000 0.481 104 I N 3.633 124.181 120.570 -0.037 0.000 2.113 104 I HA -0.073 4.097 4.170 -0.000 0.000 0.238 104 I C 1.242 177.328 176.117 -0.052 0.000 1.070 104 I CA 1.794 63.062 61.300 -0.055 0.000 1.332 104 I CB 0.074 38.023 38.000 -0.085 0.000 1.044 104 I HN 0.706 nan 8.210 nan 0.000 0.402 105 A N -0.548 122.247 122.820 -0.042 0.000 2.556 105 A HA 0.487 4.807 4.320 -0.000 0.000 0.294 105 A C -1.439 176.140 177.584 -0.009 0.000 1.091 105 A CA -0.430 51.590 52.037 -0.028 0.000 0.704 105 A CB 1.643 20.624 19.000 -0.032 0.000 1.300 105 A HN 0.139 nan 8.150 nan 0.000 0.406 106 D N 1.692 122.089 120.400 -0.005 0.000 2.412 106 D HA 0.421 5.061 4.640 -0.000 0.000 0.276 106 D C -1.189 175.115 176.300 0.005 0.000 1.196 106 D CA -0.053 53.946 54.000 -0.001 0.000 0.905 106 D CB 0.296 41.092 40.800 -0.007 0.000 1.081 106 D HN 0.388 nan 8.370 nan 0.000 0.502 107 L N 2.682 123.915 121.223 0.018 0.000 2.342 107 L HA 0.283 4.622 4.340 -0.000 0.000 0.285 107 L C 1.744 178.621 176.870 0.012 0.000 1.095 107 L CA 0.105 54.958 54.840 0.022 0.000 0.843 107 L CB 0.962 43.050 42.059 0.048 0.000 1.201 107 L HN 0.348 nan 8.230 nan 0.000 0.445 108 T N -2.294 112.266 114.554 0.010 0.000 3.010 108 T HA 0.199 4.549 4.350 -0.000 0.000 0.253 108 T C 0.564 175.277 174.700 0.021 0.000 0.939 108 T CA -0.365 61.741 62.100 0.011 0.000 0.910 108 T CB 0.255 69.126 68.868 0.005 0.000 1.226 108 T HN 0.288 nan 8.240 nan 0.000 0.508 109 E N 1.700 121.913 120.200 0.021 0.000 2.266 109 E HA 0.462 4.812 4.350 -0.000 0.000 0.277 109 E C -0.648 175.986 176.600 0.058 0.000 1.018 109 E CA -0.590 55.834 56.400 0.039 0.000 0.840 109 E CB 0.731 30.447 29.700 0.026 0.000 1.082 109 E HN 0.454 nan 8.360 nan 0.000 0.395 110 H N 1.565 120.629 119.070 -0.009 0.000 3.001 110 H HA 0.191 4.747 4.556 -0.000 0.000 0.334 110 H C 1.365 176.690 175.328 -0.005 0.000 1.034 110 H CA 1.966 58.009 56.048 -0.008 0.000 1.420 110 H CB 0.344 30.099 29.762 -0.012 0.000 1.405 110 H HN 0.641 nan 8.280 nan 0.000 0.593 111 G N 3.115 111.612 108.800 -0.505 0.000 2.304 111 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.252 111 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.252 111 G C 0.547 175.366 174.900 -0.135 0.000 1.014 111 G CA 0.343 45.259 45.100 -0.307 0.000 0.619 111 G HN 0.858 nan 8.290 nan 0.000 0.525 112 Q N 1.650 121.399 119.800 -0.085 0.000 2.247 112 Q HA 0.240 4.580 4.340 -0.000 0.000 0.288 112 Q C 0.513 176.496 176.000 -0.028 0.000 1.079 112 Q CA 0.253 56.033 55.803 -0.039 0.000 0.932 112 Q CB 0.210 28.938 28.738 -0.016 0.000 1.133 112 Q HN 0.599 nan 8.270 nan 0.000 0.377 113 R N 2.170 122.658 120.500 -0.020 0.000 2.732 113 R HA 0.801 5.141 4.340 -0.000 0.000 0.278 113 R C -1.161 175.136 176.300 -0.005 0.000 0.976 113 R CA -0.777 55.320 56.100 -0.005 0.000 0.963 113 R CB 1.696 31.988 30.300 -0.014 0.000 1.150 113 R HN 0.573 nan 8.270 nan 0.000 0.478 114 A N 1.493 124.313 122.820 -0.000 0.000 2.427 114 A HA 0.410 4.730 4.320 -0.000 0.000 0.298 114 A C -0.720 176.807 177.584 -0.094 0.000 1.036 114 A CA -0.756 51.256 52.037 -0.043 0.000 0.701 114 A CB 1.843 20.818 19.000 -0.041 0.000 1.250 114 A HN 0.403 nan 8.150 nan 0.000 0.412 115 V N 5.082 124.933 119.914 -0.104 0.000 2.313 115 V HA 0.071 4.191 4.120 -0.000 0.000 0.252 115 V C 0.982 176.962 176.094 -0.191 0.000 1.112 115 V CA -0.131 62.093 62.300 -0.128 0.000 0.984 115 V CB -0.060 31.711 31.823 -0.087 0.000 1.157 115 V HN 0.817 nan 8.190 nan 0.000 0.493 116 I N 2.849 123.232 120.570 -0.312 0.000 2.617 116 I HA 0.118 4.288 4.170 -0.000 0.000 0.256 116 I C 1.184 177.132 176.117 -0.282 0.000 1.167 116 I CA 0.931 61.995 61.300 -0.393 0.000 1.469 116 I CB -0.442 37.100 38.000 -0.763 0.000 1.098 116 I HN 0.639 nan 8.210 nan 0.000 0.436 117 A N 1.166 123.851 122.820 -0.226 0.000 2.414 117 A HA 0.608 4.928 4.320 -0.000 0.000 0.286 117 A C -0.278 177.240 177.584 -0.111 0.000 1.073 117 A CA -0.625 51.313 52.037 -0.166 0.000 0.727 117 A CB 1.252 20.144 19.000 -0.180 0.000 1.215 117 A HN 0.070 nan 8.150 nan 0.000 0.430 118 R N 1.838 122.287 120.500 -0.084 0.000 2.298 118 R HA 0.516 4.856 4.340 -0.000 0.000 0.310 118 R C 0.729 177.006 176.300 -0.038 0.000 1.068 118 R CA 0.642 56.708 56.100 -0.056 0.000 0.957 118 R CB 0.748 31.020 30.300 -0.047 0.000 1.003 118 R HN 0.951 nan 8.270 nan 0.000 0.454 119 G N 1.961 110.743 108.800 -0.029 0.000 2.544 119 G HA2 0.367 4.327 3.960 -0.000 0.000 0.242 119 G HA3 0.367 4.327 3.960 -0.000 0.000 0.242 119 G C -0.149 174.747 174.900 -0.007 0.000 1.247 119 G CA -0.262 44.829 45.100 -0.014 0.000 0.840 119 G HN 0.725 nan 8.290 nan 0.000 0.578 120 G N 0.331 109.133 108.800 0.004 0.000 2.503 120 G HA2 0.434 4.394 3.960 -0.000 0.000 0.257 120 G HA3 0.434 4.394 3.960 -0.000 0.000 0.257 120 G C 0.239 175.146 174.900 0.012 0.000 1.214 120 G CA -0.702 44.405 45.100 0.011 0.000 0.839 120 G HN 0.652 nan 8.290 nan 0.000 0.559 121 R N 0.251 120.759 120.500 0.013 0.000 2.490 121 R HA 0.333 4.673 4.340 -0.000 0.000 0.280 121 R C 0.957 177.273 176.300 0.027 0.000 1.077 121 R CA -0.066 56.041 56.100 0.012 0.000 1.065 121 R CB 0.988 31.293 30.300 0.007 0.000 1.003 121 R HN 0.567 nan 8.270 nan 0.000 0.470 122 G N 0.746 109.562 108.800 0.027 0.000 2.544 122 G HA2 0.288 4.248 3.960 -0.000 0.000 0.242 122 G HA3 0.288 4.248 3.960 -0.000 0.000 0.242 122 G C 0.055 174.988 174.900 0.055 0.000 1.247 122 G CA -0.432 44.698 45.100 0.049 0.000 0.840 122 G HN 0.624 nan 8.290 nan 0.000 0.578 123 G N 0.044 108.890 108.800 0.078 0.000 2.537 123 G HA2 0.484 4.444 3.960 -0.000 0.000 0.273 123 G HA3 0.484 4.444 3.960 -0.000 0.000 0.273 123 G C 0.105 175.063 174.900 0.097 0.000 1.189 123 G CA -0.805 44.347 45.100 0.087 0.000 0.881 123 G HN 0.668 nan 8.290 nan 0.000 0.535 124 R N -0.475 120.097 120.500 0.119 0.000 2.490 124 R HA 0.411 4.751 4.340 -0.000 0.000 0.280 124 R C 0.845 177.265 176.300 0.200 0.000 1.077 124 R CA 0.119 56.281 56.100 0.103 0.000 1.065 124 R CB 1.017 31.297 30.300 -0.033 0.000 1.003 124 R HN 0.555 nan 8.270 nan 0.000 0.470 125 G N 0.994 109.874 108.800 0.134 0.000 2.476 125 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.286 125 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.286 125 G C 0.829 175.838 174.900 0.181 0.000 1.177 125 G CA -0.731 44.441 45.100 0.120 0.000 0.870 125 G HN 0.821 nan 8.290 nan 0.000 0.528 126 N N 0.716 119.498 118.700 0.136 0.000 2.133 126 N HA -0.219 4.521 4.740 -0.000 0.000 0.193 126 N C 1.823 177.428 175.510 0.158 0.000 1.012 126 N CA 2.022 55.180 53.050 0.179 0.000 0.871 126 N CB -0.698 37.763 38.487 -0.043 0.000 1.011 126 N HN 0.301 nan 8.380 nan 0.000 0.435 127 S N 0.490 116.204 115.700 0.024 0.000 2.402 127 S HA -0.088 4.382 4.470 -0.000 0.000 0.233 127 S C 1.751 176.349 174.600 -0.004 0.000 1.030 127 S CA 1.077 59.280 58.200 0.004 0.000 1.003 127 S CB -0.247 62.939 63.200 -0.023 0.000 0.813 127 S HN 0.317 nan 8.310 nan 0.000 0.477 128 R N 0.065 120.522 120.500 -0.072 0.000 2.316 128 R HA 0.155 4.495 4.340 -0.000 0.000 0.202 128 R C 0.655 176.657 176.300 -0.496 0.000 1.029 128 R CA 0.727 56.642 56.100 -0.308 0.000 1.018 128 R CB -0.333 29.686 30.300 -0.468 0.000 0.888 128 R HN 0.472 nan 8.270 nan 0.000 0.471 129 F N -1.441 118.516 119.950 0.011 0.000 2.706 129 F HA 0.440 4.966 4.527 -0.000 0.000 0.308 129 F C 0.930 176.744 175.800 0.023 0.000 1.095 129 F CA -0.450 57.560 58.000 0.015 0.000 1.244 129 F CB -0.011 38.999 39.000 0.015 0.000 1.063 129 F HN -0.149 nan 8.300 nan 0.000 0.582 130 A N 1.134 124.050 122.820 0.160 0.000 2.498 130 A HA 0.488 4.808 4.320 -0.000 0.000 0.239 130 A C 0.571 178.206 177.584 0.086 0.000 1.068 130 A CA 0.886 52.996 52.037 0.121 0.000 0.766 130 A CB -0.221 18.836 19.000 0.096 0.000 1.003 130 A HN 0.326 nan 8.150 nan 0.000 0.497 131 T N -1.160 113.443 114.554 0.082 0.000 2.769 131 T HA 0.585 4.935 4.350 -0.000 0.000 0.306 131 T C -2.653 172.080 174.700 0.055 0.000 1.400 131 T CA -0.986 61.150 62.100 0.060 0.000 1.007 131 T CB 1.201 70.104 68.868 0.059 0.000 1.392 131 T HN 0.163 nan 8.240 nan 0.000 0.500 132 P HA -0.012 nan 4.420 nan 0.000 0.217 132 P C 1.626 178.949 177.300 0.038 0.000 1.148 132 P CA 1.734 64.857 63.100 0.037 0.000 0.828 132 P CB -0.258 31.458 31.700 0.027 0.000 0.783 133 A N -1.101 121.743 122.820 0.040 0.000 1.898 133 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 133 A C 1.647 179.258 177.584 0.045 0.000 1.181 133 A CA 1.453 53.513 52.037 0.038 0.000 0.620 133 A CB -0.828 18.195 19.000 0.038 0.000 0.819 133 A HN 0.130 nan 8.150 nan 0.000 0.442 134 N N -0.997 117.739 118.700 0.060 0.000 2.844 134 N HA 0.276 5.016 4.740 -0.000 0.000 0.268 134 N C -2.473 173.092 175.510 0.092 0.000 1.574 134 N CA -1.679 51.414 53.050 0.073 0.000 0.838 134 N CB 0.920 39.457 38.487 0.083 0.000 1.177 134 N HN -0.044 nan 8.380 nan 0.000 0.495 135 P HA -0.083 nan 4.420 nan 0.000 0.216 135 P C -0.232 177.156 177.300 0.147 0.000 1.154 135 P CA 1.172 64.331 63.100 0.098 0.000 0.865 135 P CB 0.360 32.106 31.700 0.077 0.000 0.789 136 A N -1.438 121.487 122.820 0.176 0.000 3.064 136 A HA 0.462 4.782 4.320 -0.000 0.000 0.339 136 A C -2.536 175.248 177.584 0.332 0.000 1.078 136 A CA -1.517 50.725 52.037 0.342 0.000 0.869 136 A CB -0.298 18.852 19.000 0.250 0.000 1.067 136 A HN 0.023 nan 8.150 nan 0.000 0.480 137 P HA 0.077 nan 4.420 nan 0.000 0.267 137 P C 0.336 177.756 177.300 0.199 0.000 1.200 137 P CA 0.211 63.415 63.100 0.174 0.000 0.772 137 P CB 0.667 32.465 31.700 0.164 0.000 0.855 138 Q N 0.735 120.604 119.800 0.115 0.000 2.217 138 Q HA 0.188 4.528 4.340 -0.000 0.000 0.217 138 Q C -0.057 175.938 176.000 -0.008 0.000 0.844 138 Q CA -0.328 55.538 55.803 0.105 0.000 0.957 138 Q CB 0.280 29.071 28.738 0.088 0.000 1.127 138 Q HN 0.340 nan 8.270 nan 0.000 0.503 139 L N 0.888 122.054 121.223 -0.094 0.000 2.371 139 L HA 0.432 4.772 4.340 -0.000 0.000 0.272 139 L C -0.381 176.332 176.870 -0.263 0.000 1.124 139 L CA 0.260 54.934 54.840 -0.278 0.000 0.816 139 L CB 1.466 43.190 42.059 -0.558 0.000 1.129 139 L HN -0.088 nan 8.230 nan 0.000 0.448 140 S N 3.266 118.831 115.700 -0.226 0.000 2.537 140 S HA 0.465 4.935 4.470 -0.000 0.000 0.270 140 S C -1.389 173.199 174.600 -0.020 0.000 1.142 140 S CA -0.738 57.440 58.200 -0.037 0.000 0.870 140 S CB 1.144 64.340 63.200 -0.008 0.000 1.112 140 S HN 0.752 nan 8.310 nan 0.000 0.466 141 E N 2.303 122.575 120.200 0.120 0.000 2.171 141 E HA 0.436 4.786 4.350 -0.000 0.000 0.271 141 E C -0.827 175.820 176.600 0.079 0.000 0.916 141 E CA -0.721 55.745 56.400 0.109 0.000 0.774 141 E CB 0.749 30.579 29.700 0.217 0.000 1.128 141 E HN 0.600 nan 8.360 nan 0.000 0.403 142 N N 1.253 119.981 118.700 0.047 0.000 2.483 142 N HA 0.247 4.987 4.740 -0.000 0.000 0.269 142 N C -0.167 175.379 175.510 0.061 0.000 1.209 142 N CA -0.040 53.034 53.050 0.040 0.000 0.969 142 N CB 1.163 39.663 38.487 0.020 0.000 1.173 142 N HN 0.557 nan 8.380 nan 0.000 0.475 143 G N -0.200 108.646 108.800 0.076 0.000 2.491 143 G HA2 0.023 3.983 3.960 -0.000 0.000 0.238 143 G HA3 0.023 3.983 3.960 -0.000 0.000 0.238 143 G C -0.001 174.935 174.900 0.059 0.000 1.277 143 G CA -0.294 44.853 45.100 0.078 0.000 0.851 143 G HN 0.622 nan 8.290 nan 0.000 0.573 144 E N 2.297 122.527 120.200 0.049 0.000 2.392 144 E HA 0.131 4.481 4.350 -0.000 0.000 0.264 144 E C -2.107 174.515 176.600 0.037 0.000 1.024 144 E CA -1.393 55.030 56.400 0.039 0.000 0.903 144 E CB 0.632 30.350 29.700 0.030 0.000 0.963 144 E HN 0.126 nan 8.360 nan 0.000 0.432 145 P HA 0.098 nan 4.420 nan 0.000 0.269 145 P C -0.499 176.819 177.300 0.029 0.000 1.209 145 P CA -0.167 62.955 63.100 0.037 0.000 0.776 145 P CB 0.781 32.504 31.700 0.038 0.000 0.876 146 G N 1.775 110.594 108.800 0.031 0.000 2.403 146 G HA2 0.276 4.236 3.960 -0.000 0.000 0.259 146 G HA3 0.276 4.236 3.960 -0.000 0.000 0.259 146 G C -0.315 174.588 174.900 0.006 0.000 1.244 146 G CA -0.217 44.893 45.100 0.016 0.000 0.849 146 G HN 0.312 nan 8.290 nan 0.000 0.532 147 K N 0.814 121.205 120.400 -0.016 0.000 2.401 147 K HA 0.235 4.555 4.320 -0.000 0.000 0.278 147 K C 0.611 177.173 176.600 -0.064 0.000 1.018 147 K CA -0.010 56.259 56.287 -0.031 0.000 0.981 147 K CB 0.389 32.861 32.500 -0.046 0.000 0.933 147 K HN 0.754 nan 8.250 nan 0.000 0.477 148 E N 3.146 123.311 120.200 -0.058 0.000 2.410 148 E HA 0.651 5.000 4.350 -0.000 0.000 0.269 148 E C -1.016 175.508 176.600 -0.127 0.000 0.937 148 E CA -1.195 55.119 56.400 -0.144 0.000 0.793 148 E CB 1.671 31.348 29.700 -0.038 0.000 1.314 148 E HN 0.640 nan 8.360 nan 0.000 0.447 149 R N -0.114 120.226 120.500 -0.267 0.000 2.828 149 R HA 0.228 4.568 4.340 -0.000 0.000 0.280 149 R C -1.886 174.280 176.300 -0.224 0.000 1.020 149 R CA -0.951 55.089 56.100 -0.100 0.000 0.855 149 R CB 0.275 30.534 30.300 -0.067 0.000 1.278 149 R HN 0.585 nan 8.270 nan 0.000 0.495 150 Y N 1.657 121.973 120.300 0.027 0.000 2.331 150 Y HA 0.583 5.133 4.550 -0.000 0.000 0.338 150 Y C 0.533 176.444 175.900 0.019 0.000 0.992 150 Y CA -0.565 57.584 58.100 0.082 0.000 1.121 150 Y CB 1.645 40.182 38.460 0.129 0.000 1.184 150 Y HN 0.551 nan 8.280 nan 0.000 0.469 151 I N 0.030 120.659 120.570 0.098 0.000 3.042 151 I HA 0.901 5.070 4.170 -0.000 0.000 0.310 151 I C -1.580 174.569 176.117 0.053 0.000 1.117 151 I CA -1.309 60.017 61.300 0.044 0.000 1.003 151 I CB 2.260 40.239 38.000 -0.035 0.000 1.228 151 I HN 0.197 nan 8.210 nan 0.000 0.443 152 V N 4.517 124.444 119.914 0.022 0.000 2.540 152 V HA 0.479 4.598 4.120 -0.000 0.000 0.302 152 V C -0.043 176.029 176.094 -0.037 0.000 1.035 152 V CA -0.584 61.717 62.300 0.001 0.000 0.873 152 V CB 1.747 33.574 31.823 0.007 0.000 0.992 152 V HN 0.516 nan 8.190 nan 0.000 0.428 153 L N 4.109 125.274 121.223 -0.096 0.000 2.322 153 L HA 0.700 5.040 4.340 -0.000 0.000 0.279 153 L C -0.154 176.644 176.870 -0.120 0.000 1.036 153 L CA -0.433 54.315 54.840 -0.153 0.000 0.807 153 L CB 1.756 43.582 42.059 -0.389 0.000 1.226 153 L HN 0.672 nan 8.230 nan 0.000 0.433 154 E N 2.897 123.043 120.200 -0.090 0.000 2.314 154 E HA 0.616 4.966 4.350 -0.000 0.000 0.272 154 E C -1.655 174.913 176.600 -0.053 0.000 0.884 154 E CA -0.824 55.540 56.400 -0.060 0.000 0.753 154 E CB 3.454 33.132 29.700 -0.036 0.000 1.213 154 E HN 0.201 nan 8.360 nan 0.000 0.432 155 L N 1.786 122.986 121.223 -0.038 0.000 2.493 155 L HA 0.383 4.723 4.340 -0.000 0.000 0.265 155 L C -1.225 175.642 176.870 -0.006 0.000 0.954 155 L CA -0.523 54.301 54.840 -0.026 0.000 0.844 155 L CB 1.828 43.869 42.059 -0.030 0.000 1.302 155 L HN 0.367 nan 8.230 nan 0.000 0.405 156 K N 2.803 123.199 120.400 -0.006 0.000 2.416 156 K HA 0.448 4.768 4.320 -0.000 0.000 0.283 156 K C -0.980 175.625 176.600 0.008 0.000 1.037 156 K CA -0.266 56.025 56.287 0.005 0.000 0.995 156 K CB 0.715 33.210 32.500 -0.009 0.000 0.938 156 K HN 0.536 nan 8.250 nan 0.000 0.475 157 V N 6.761 126.704 119.914 0.049 0.000 2.406 157 V HA 0.298 4.418 4.120 -0.000 0.000 0.272 157 V C -0.161 175.896 176.094 -0.061 0.000 1.043 157 V CA -0.463 61.860 62.300 0.039 0.000 0.915 157 V CB 0.563 32.455 31.823 0.114 0.000 0.988 157 V HN 0.614 nan 8.190 nan 0.000 0.466 158 L N 4.283 125.416 121.223 -0.150 0.000 2.470 158 L HA 0.672 5.011 4.340 -0.000 0.000 0.268 158 L C 0.314 177.099 176.870 -0.142 0.000 0.964 158 L CA -0.750 53.861 54.840 -0.382 0.000 0.839 158 L CB 1.938 43.830 42.059 -0.278 0.000 1.276 158 L HN 0.684 nan 8.230 nan 0.000 0.403 159 A N 1.528 124.350 122.820 0.004 0.000 2.567 159 A HA 0.151 4.470 4.320 -0.000 0.000 0.240 159 A C 0.127 177.756 177.584 0.075 0.000 1.053 159 A CA 0.322 52.433 52.037 0.123 0.000 0.755 159 A CB -0.054 19.076 19.000 0.216 0.000 0.978 159 A HN 0.902 nan 8.150 nan 0.000 0.507 160 D N 0.370 120.822 120.400 0.086 0.000 2.423 160 D HA 0.274 4.913 4.640 -0.000 0.000 0.208 160 D C -0.333 175.971 176.300 0.007 0.000 1.068 160 D CA 0.256 54.287 54.000 0.052 0.000 0.860 160 D CB 0.567 41.403 40.800 0.059 0.000 0.992 160 D HN 0.261 nan 8.370 nan 0.000 0.504 161 V N 0.640 120.571 119.914 0.029 0.000 2.638 161 V HA 0.723 4.843 4.120 -0.000 0.000 0.306 161 V C 0.084 176.191 176.094 0.021 0.000 1.052 161 V CA -1.076 61.209 62.300 -0.026 0.000 0.885 161 V CB 2.028 33.798 31.823 -0.088 0.000 0.999 161 V HN 0.118 nan 8.190 nan 0.000 0.424 162 G N 3.885 112.681 108.800 -0.006 0.000 2.470 162 G HA2 0.672 4.632 3.960 -0.000 0.000 0.320 162 G HA3 0.672 4.632 3.960 -0.000 0.000 0.320 162 G C -1.020 173.876 174.900 -0.006 0.000 1.245 162 G CA -0.602 44.498 45.100 0.001 0.000 0.935 162 G HN 0.598 nan 8.290 nan 0.000 0.476 163 L N 2.254 123.480 121.223 0.005 0.000 2.290 163 L HA 0.566 4.906 4.340 -0.000 0.000 0.284 163 L C -0.094 176.771 176.870 -0.008 0.000 1.078 163 L CA -0.637 54.210 54.840 0.011 0.000 0.815 163 L CB 1.507 43.580 42.059 0.023 0.000 1.162 163 L HN 0.263 nan 8.230 nan 0.000 0.435 164 V N 2.997 122.900 119.914 -0.018 0.000 3.007 164 V HA 1.012 5.132 4.120 -0.000 0.000 0.311 164 V C -0.167 175.897 176.094 -0.051 0.000 1.120 164 V CA 0.266 62.523 62.300 -0.072 0.000 0.980 164 V CB 2.065 33.788 31.823 -0.166 0.000 1.033 164 V HN 0.920 nan 8.190 nan 0.000 0.429 165 G N 3.086 111.869 108.800 -0.028 0.000 2.361 165 G HA2 0.270 4.230 3.960 -0.000 0.000 0.305 165 G HA3 0.270 4.230 3.960 -0.000 0.000 0.305 165 G C -1.286 173.732 174.900 0.197 0.000 1.367 165 G CA -0.760 44.420 45.100 0.133 0.000 0.951 165 G HN 0.641 nan 8.290 nan 0.000 0.615 166 F N 0.785 120.749 119.950 0.023 0.000 2.532 166 F HA 0.453 4.980 4.527 -0.000 0.000 0.323 166 F C -1.377 174.429 175.800 0.010 0.000 1.234 166 F CA -1.036 56.972 58.000 0.013 0.000 1.323 166 F CB 0.203 39.218 39.000 0.024 0.000 1.183 166 F HN 0.133 nan 8.300 nan 0.000 0.589 167 P HA 0.137 nan 4.420 nan 0.000 0.279 167 P C -0.097 177.268 177.300 0.109 0.000 1.239 167 P CA 0.182 63.336 63.100 0.090 0.000 0.789 167 P CB 1.272 32.995 31.700 0.038 0.000 0.933 168 S N 0.872 116.615 115.700 0.071 0.000 3.490 168 S HA -0.136 4.334 4.470 -0.000 0.000 0.301 168 S C 0.940 175.575 174.600 0.060 0.000 1.233 168 S CA 0.742 58.977 58.200 0.057 0.000 0.914 168 S CB -1.490 61.742 63.200 0.052 0.000 1.047 168 S HN 0.261 nan 8.310 nan 0.000 0.602 169 V N -0.351 119.608 119.914 0.075 0.000 2.951 169 V HA 0.322 4.442 4.120 -0.000 0.000 0.255 169 V C 2.055 178.176 176.094 0.046 0.000 1.088 169 V CA 1.485 63.823 62.300 0.064 0.000 1.109 169 V CB 0.103 31.984 31.823 0.096 0.000 0.724 169 V HN 1.282 nan 8.190 nan 0.000 0.471 170 G N -0.408 108.419 108.800 0.045 0.000 2.198 170 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.156 170 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.156 170 G C 0.760 175.682 174.900 0.038 0.000 1.012 170 G CA 0.296 45.418 45.100 0.036 0.000 0.692 170 G HN 0.357 nan 8.290 nan 0.000 0.492 171 K N 0.850 121.276 120.400 0.043 0.000 2.000 171 K HA -0.143 4.177 4.320 -0.000 0.000 0.218 171 K C 2.630 179.247 176.600 0.028 0.000 1.053 171 K CA 2.079 58.389 56.287 0.039 0.000 0.946 171 K CB -0.364 32.158 32.500 0.037 0.000 0.723 171 K HN 0.295 nan 8.250 nan 0.000 0.446 172 S N 0.343 116.057 115.700 0.023 0.000 2.383 172 S HA -0.142 4.327 4.470 -0.000 0.000 0.229 172 S C 2.025 176.635 174.600 0.018 0.000 1.030 172 S CA 1.808 60.018 58.200 0.017 0.000 1.002 172 S CB -0.419 62.789 63.200 0.014 0.000 0.829 172 S HN 0.374 nan 8.310 nan 0.000 0.467 173 T N 2.560 117.127 114.554 0.021 0.000 2.746 173 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 173 T C 1.780 176.493 174.700 0.021 0.000 1.039 173 T CA 1.191 63.303 62.100 0.020 0.000 1.142 173 T CB -0.421 68.459 68.868 0.021 0.000 0.866 173 T HN 0.252 nan 8.240 nan 0.000 0.444 174 L N 1.183 122.421 121.223 0.026 0.000 2.005 174 L HA 0.115 4.455 4.340 -0.000 0.000 0.207 174 L C 2.133 179.018 176.870 0.025 0.000 1.072 174 L CA 1.533 56.390 54.840 0.029 0.000 0.744 174 L CB -0.924 41.157 42.059 0.037 0.000 0.895 174 L HN 0.178 nan 8.230 nan 0.000 0.433 175 L N -1.126 120.111 121.223 0.024 0.000 2.353 175 L HA -0.099 4.240 4.340 -0.000 0.000 0.220 175 L C 2.372 179.246 176.870 0.005 0.000 1.133 175 L CA 1.781 56.631 54.840 0.017 0.000 0.798 175 L CB -0.618 41.449 42.059 0.014 0.000 0.922 175 L HN 0.467 nan 8.230 nan 0.000 0.445 176 S N -2.125 113.580 115.700 0.008 0.000 2.441 176 S HA 0.005 4.475 4.470 -0.000 0.000 0.224 176 S C 1.696 176.299 174.600 0.004 0.000 1.043 176 S CA 0.825 59.028 58.200 0.005 0.000 0.948 176 S CB -0.026 63.179 63.200 0.009 0.000 0.810 176 S HN 0.258 nan 8.310 nan 0.000 0.504 177 V N 0.979 120.898 119.914 0.009 0.000 3.041 177 V HA 0.104 4.224 4.120 -0.000 0.000 0.260 177 V C 1.867 177.964 176.094 0.006 0.000 1.105 177 V CA 1.090 63.396 62.300 0.010 0.000 1.125 177 V CB 0.279 32.111 31.823 0.016 0.000 0.730 177 V HN 0.432 nan 8.190 nan 0.000 0.479 178 V N -0.939 118.976 119.914 0.001 0.000 3.528 178 V HA 0.276 4.395 4.120 -0.000 0.000 0.294 178 V C 0.889 176.957 176.094 -0.044 0.000 1.404 178 V CA 0.297 62.590 62.300 -0.012 0.000 1.065 178 V CB 0.695 32.520 31.823 0.002 0.000 0.904 178 V HN 0.469 nan 8.190 nan 0.000 0.435 179 S N 0.650 116.328 115.700 -0.037 0.000 2.405 179 S HA 0.164 4.634 4.470 -0.000 0.000 0.291 179 S C 1.302 175.872 174.600 -0.049 0.000 1.137 179 S CA 0.033 58.200 58.200 -0.055 0.000 1.061 179 S CB 1.195 64.373 63.200 -0.037 0.000 1.001 179 S HN 0.511 nan 8.310 nan 0.000 0.507 180 S N 2.723 118.379 115.700 -0.073 0.000 2.607 180 S HA 0.379 4.849 4.470 -0.000 0.000 0.224 180 S C 0.680 175.250 174.600 -0.051 0.000 0.969 180 S CA 0.400 58.567 58.200 -0.054 0.000 0.927 180 S CB -0.114 63.045 63.200 -0.069 0.000 0.772 180 S HN 0.891 nan 8.310 nan 0.000 0.533 181 A N -0.181 122.609 122.820 -0.050 0.000 2.343 181 A HA 0.695 5.015 4.320 -0.000 0.000 0.296 181 A C -1.348 176.219 177.584 -0.028 0.000 1.020 181 A CA -0.379 51.637 52.037 -0.036 0.000 0.579 181 A CB 0.043 19.015 19.000 -0.046 0.000 1.441 181 A HN 0.311 nan 8.150 nan 0.000 0.552 182 K N 0.726 121.119 120.400 -0.011 0.000 2.527 182 K HA 0.865 5.185 4.320 -0.000 0.000 0.260 182 K C -3.087 173.529 176.600 0.027 0.000 0.937 182 K CA -0.775 55.515 56.287 0.005 0.000 0.826 182 K CB 1.235 33.745 32.500 0.017 0.000 1.359 182 K HN 1.122 nan 8.250 nan 0.000 0.434 183 P HA 0.375 nan 4.420 nan 0.000 0.279 183 P C -0.957 176.426 177.300 0.138 0.000 1.252 183 P CA -0.404 62.754 63.100 0.098 0.000 0.811 183 P CB 1.020 32.800 31.700 0.133 0.000 1.035 184 K N 0.987 121.458 120.400 0.117 0.000 2.087 184 K HA 0.529 4.849 4.320 -0.000 0.000 0.255 184 K C -0.023 176.632 176.600 0.091 0.000 0.988 184 K CA -0.851 55.491 56.287 0.091 0.000 0.915 184 K CB 0.830 33.357 32.500 0.045 0.000 1.043 184 K HN 0.290 nan 8.250 nan 0.000 0.457 196 N N 2.244 120.941 118.700 -0.004 0.000 2.475 196 N HA 0.461 5.201 4.740 -0.000 0.000 0.267 196 N C -0.065 175.391 175.510 -0.090 0.000 1.169 196 N CA 0.125 53.157 53.050 -0.030 0.000 0.947 196 N CB 0.311 38.791 38.487 -0.012 0.000 1.061 196 N HN 0.387 nan 8.380 nan 0.000 0.466 197 L N 0.126 121.286 121.223 -0.105 0.000 2.838 197 L HA 0.960 5.300 4.340 -0.000 0.000 0.266 197 L C -0.272 176.552 176.870 -0.077 0.000 1.040 197 L CA -0.975 53.794 54.840 -0.117 0.000 0.906 197 L CB 1.438 43.358 42.059 -0.231 0.000 1.501 197 L HN 0.438 nan 8.230 nan 0.000 0.407 201 E N 4.095 124.080 120.200 -0.359 0.000 2.212 201 E HA 0.707 5.057 4.350 -0.000 0.000 0.268 201 E C 0.087 176.603 176.600 -0.140 0.000 0.902 201 E CA -0.134 56.117 56.400 -0.248 0.000 0.779 201 E CB 2.325 31.958 29.700 -0.113 0.000 1.172 201 E HN 0.995 nan 8.360 nan 0.000 0.409 202 T N -0.415 114.094 114.554 -0.074 0.000 3.051 202 T HA 0.052 4.402 4.350 -0.000 0.000 0.356 202 T C 0.505 175.210 174.700 0.009 0.000 1.204 202 T CA 0.228 62.326 62.100 -0.004 0.000 0.990 202 T CB 0.365 69.234 68.868 0.001 0.000 1.628 202 T HN 0.531 nan 8.240 nan 0.000 0.550 203 D N 0.110 120.527 120.400 0.028 0.000 2.380 203 D HA 0.050 4.690 4.640 -0.000 0.000 0.212 203 D C 0.792 177.102 176.300 0.018 0.000 1.021 203 D CA 0.502 54.525 54.000 0.038 0.000 0.884 203 D CB -0.022 40.823 40.800 0.075 0.000 1.001 203 D HN 0.736 nan 8.370 nan 0.000 0.506 204 D N -0.699 119.691 120.400 -0.017 0.000 2.344 204 D HA 0.228 4.868 4.640 -0.000 0.000 0.242 204 D C 1.377 177.653 176.300 -0.040 0.000 1.159 204 D CA 0.435 54.411 54.000 -0.039 0.000 0.859 204 D CB 0.125 40.858 40.800 -0.112 0.000 0.925 204 D HN 0.173 nan 8.370 nan 0.000 0.510 205 G N -0.117 108.674 108.800 -0.015 0.000 2.234 205 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.235 205 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.235 205 G C 0.527 175.428 174.900 0.002 0.000 0.997 205 G CA -0.306 44.796 45.100 0.005 0.000 0.623 205 G HN 0.415 nan 8.290 nan 0.000 0.514 206 R N 0.792 121.280 120.500 -0.020 0.000 2.649 206 R HA 0.628 4.968 4.340 -0.000 0.000 0.270 206 R C 0.514 176.817 176.300 0.004 0.000 1.105 206 R CA 0.654 56.755 56.100 0.000 0.000 1.193 206 R CB 0.953 31.250 30.300 -0.006 0.000 1.120 206 R HN 0.645 nan 8.270 nan 0.000 0.561 207 S N 0.149 115.871 115.700 0.037 0.000 2.615 207 S HA 0.774 5.244 4.470 -0.000 0.000 0.269 207 S C -1.153 173.503 174.600 0.094 0.000 1.161 207 S CA -1.057 57.108 58.200 -0.057 0.000 0.817 207 S CB 1.603 64.750 63.200 -0.089 0.000 1.131 207 S HN 0.614 nan 8.310 nan 0.000 0.467 208 F N -2.314 117.624 119.950 -0.019 0.000 2.829 208 F HA 0.759 5.285 4.527 -0.000 0.000 0.319 208 F C -1.681 174.108 175.800 -0.017 0.000 1.153 208 F CA -1.291 56.699 58.000 -0.018 0.000 0.912 208 F CB 0.048 39.037 39.000 -0.020 0.000 1.292 208 F HN 0.561 nan 8.300 nan 0.000 0.447 212 D N 2.849 123.233 120.400 -0.026 0.000 2.398 212 D HA 0.134 4.774 4.640 -0.000 0.000 0.250 212 D C 1.379 177.661 176.300 -0.030 0.000 1.287 212 D CA 0.077 54.066 54.000 -0.019 0.000 0.992 212 D CB 0.315 41.102 40.800 -0.020 0.000 1.071 212 D HN 0.557 nan 8.370 nan 0.000 0.514 213 L N 4.570 125.782 121.223 -0.020 0.000 2.010 213 L HA -0.216 4.124 4.340 -0.000 0.000 0.219 213 L C -0.652 176.200 176.870 -0.030 0.000 1.077 213 L CA 1.672 56.501 54.840 -0.018 0.000 0.773 213 L CB -1.012 41.041 42.059 -0.012 0.000 0.892 213 L HN 0.356 nan 8.230 nan 0.000 0.436 214 P HA -0.166 nan 4.420 nan 0.000 0.216 214 P C 1.395 178.654 177.300 -0.070 0.000 1.153 214 P CA 1.846 64.925 63.100 -0.034 0.000 0.858 214 P CB -0.265 31.415 31.700 -0.033 0.000 0.789 215 G N -0.917 107.844 108.800 -0.066 0.000 2.479 215 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 215 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 215 G C 1.355 176.174 174.900 -0.135 0.000 1.115 215 G CA 0.542 45.591 45.100 -0.085 0.000 0.757 215 G HN 0.248 nan 8.290 nan 0.000 0.560 216 L N 0.142 121.292 121.223 -0.122 0.000 2.253 216 L HA 0.138 4.478 4.340 -0.000 0.000 0.205 216 L C 2.531 179.250 176.870 -0.252 0.000 1.078 216 L CA -0.088 54.669 54.840 -0.138 0.000 0.805 216 L CB -0.227 41.818 42.059 -0.024 0.000 0.963 216 L HN 0.038 nan 8.230 nan 0.000 0.459 217 I N 0.959 121.417 120.570 -0.187 0.000 2.423 217 I HA -0.198 3.972 4.170 -0.000 0.000 0.254 217 I C 1.518 177.450 176.117 -0.308 0.000 1.151 217 I CA 0.959 62.113 61.300 -0.243 0.000 1.421 217 I CB -1.300 36.573 38.000 -0.213 0.000 1.079 217 I HN 0.467 nan 8.210 nan 0.000 0.431 228 H N 0.550 119.646 119.070 0.043 0.000 2.547 228 H HA 0.235 4.791 4.556 -0.000 0.000 0.272 228 H C 2.431 177.767 175.328 0.013 0.000 0.971 228 H CA 0.797 56.873 56.048 0.047 0.000 1.245 228 H CB 0.468 30.243 29.762 0.023 0.000 1.440 228 H HN 0.232 nan 8.280 nan 0.000 0.540 229 Q N 0.187 119.977 119.800 -0.016 0.000 2.181 229 Q HA -0.127 4.213 4.340 -0.000 0.000 0.205 229 Q C 1.844 177.876 176.000 0.053 0.000 0.980 229 Q CA 1.045 56.814 55.803 -0.057 0.000 0.862 229 Q CB -0.203 28.384 28.738 -0.252 0.000 0.905 229 Q HN 0.473 nan 8.270 nan 0.000 0.429 230 F N -0.022 120.027 119.950 0.166 0.000 2.234 230 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 230 F C 2.197 178.069 175.800 0.120 0.000 1.087 230 F CA 0.554 58.611 58.000 0.095 0.000 1.340 230 F CB -0.206 38.793 39.000 -0.001 0.000 1.031 230 F HN 0.011 nan 8.300 nan 0.000 0.500 231 L N -0.436 120.959 121.223 0.287 0.000 2.156 231 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 231 L C 2.540 179.536 176.870 0.210 0.000 1.095 231 L CA 0.564 55.533 54.840 0.215 0.000 0.770 231 L CB -0.512 41.679 42.059 0.219 0.000 0.914 231 L HN 0.023 nan 8.230 nan 0.000 0.439 232 R N -0.125 120.507 120.500 0.219 0.000 2.103 232 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 232 R C 2.108 178.485 176.300 0.129 0.000 1.142 232 R CA 1.582 57.769 56.100 0.146 0.000 0.960 232 R CB -1.048 29.314 30.300 0.104 0.000 0.858 232 R HN 0.448 nan 8.270 nan 0.000 0.439 233 H N 0.544 119.668 119.070 0.092 0.000 2.353 233 H HA 0.023 4.579 4.556 -0.000 0.000 0.300 233 H C 2.176 177.545 175.328 0.068 0.000 1.090 233 H CA 1.550 57.641 56.048 0.072 0.000 1.327 233 H CB -0.300 29.504 29.762 0.069 0.000 1.383 233 H HN 0.100 nan 8.280 nan 0.000 0.508 234 I N 0.328 121.022 120.570 0.207 0.000 2.127 234 I HA -0.282 3.888 4.170 -0.000 0.000 0.241 234 I C 2.413 178.601 176.117 0.119 0.000 1.075 234 I CA 1.792 63.170 61.300 0.131 0.000 1.334 234 I CB -0.290 37.774 38.000 0.107 0.000 1.040 234 I HN 0.353 nan 8.210 nan 0.000 0.405 235 E N 0.864 121.138 120.200 0.123 0.000 2.333 235 E HA -0.268 4.082 4.350 -0.000 0.000 0.198 235 E C 2.142 178.814 176.600 0.118 0.000 1.007 235 E CA 0.933 57.407 56.400 0.124 0.000 0.845 235 E CB 0.111 29.873 29.700 0.103 0.000 0.766 235 E HN 0.204 nan 8.360 nan 0.000 0.507 236 R N 0.120 120.676 120.500 0.093 0.000 2.189 236 R HA 0.073 4.413 4.340 -0.000 0.000 0.203 236 R C 0.042 176.397 176.300 0.093 0.000 1.012 236 R CA 0.728 56.867 56.100 0.066 0.000 1.015 236 R CB -0.117 30.188 30.300 0.008 0.000 0.938 236 R HN -0.053 nan 8.270 nan 0.000 0.472 237 T N 1.136 115.750 114.554 0.101 0.000 2.792 237 T HA 0.029 4.379 4.350 -0.000 0.000 0.286 237 T C 0.749 175.523 174.700 0.123 0.000 0.970 237 T CA 0.247 62.395 62.100 0.080 0.000 1.187 237 T CB 0.854 69.752 68.868 0.050 0.000 0.915 237 T HN 0.226 nan 8.240 nan 0.000 0.529 238 R N 2.042 122.611 120.500 0.115 0.000 2.195 238 R HA 0.269 4.609 4.340 -0.000 0.000 0.197 238 R C 0.195 176.551 176.300 0.093 0.000 0.990 238 R CA 0.200 56.439 56.100 0.232 0.000 1.048 238 R CB 0.670 31.071 30.300 0.168 0.000 0.997 238 R HN 0.426 nan 8.270 nan 0.000 0.502 239 V N 1.578 121.477 119.914 -0.026 0.000 2.680 239 V HA 0.368 4.488 4.120 -0.000 0.000 0.309 239 V C -0.642 175.387 176.094 -0.107 0.000 1.052 239 V CA -0.838 61.409 62.300 -0.089 0.000 0.908 239 V CB 2.383 34.126 31.823 -0.133 0.000 1.001 239 V HN 0.068 nan 8.190 nan 0.000 0.431 240 I N 4.150 124.645 120.570 -0.125 0.000 2.378 240 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 240 I C -0.294 175.786 176.117 -0.062 0.000 0.992 240 I CA -0.530 60.712 61.300 -0.097 0.000 1.154 240 I CB 1.798 39.729 38.000 -0.115 0.000 1.315 240 I HN 0.227 nan 8.210 nan 0.000 0.448 241 V N 6.565 126.465 119.914 -0.023 0.000 2.333 241 V HA 0.209 4.329 4.120 -0.000 0.000 0.274 241 V C 0.129 176.284 176.094 0.103 0.000 1.028 241 V CA -0.568 61.746 62.300 0.024 0.000 0.851 241 V CB 0.845 32.674 31.823 0.010 0.000 1.000 241 V HN 0.623 nan 8.190 nan 0.000 0.456 242 H N 4.378 123.475 119.070 0.044 0.000 2.761 242 H HA 0.510 5.065 4.556 -0.000 0.000 0.284 242 H C -0.592 174.791 175.328 0.091 0.000 1.105 242 H CA -0.693 55.410 56.048 0.093 0.000 1.352 242 H CB 1.048 30.919 29.762 0.182 0.000 1.423 242 H HN 0.496 nan 8.280 nan 0.000 0.464 243 V N 7.615 127.726 119.914 0.328 0.000 2.465 243 V HA 0.221 4.341 4.120 -0.000 0.000 0.279 243 V C 0.322 176.533 176.094 0.195 0.000 1.045 243 V CA -0.282 62.134 62.300 0.193 0.000 0.938 243 V CB 1.077 32.974 31.823 0.122 0.000 0.986 243 V HN 0.661 nan 8.190 nan 0.000 0.467 244 I N 2.933 123.527 120.570 0.041 0.000 2.730 244 I HA 0.453 4.623 4.170 -0.000 0.000 0.298 244 I C -0.471 175.600 176.117 -0.076 0.000 1.089 244 I CA -0.646 60.624 61.300 -0.050 0.000 1.041 244 I CB 2.355 40.208 38.000 -0.244 0.000 1.235 244 I HN 0.557 nan 8.210 nan 0.000 0.423 248 G N 2.301 111.082 108.800 -0.031 0.000 2.356 248 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.296 248 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.296 248 G C 0.486 175.377 174.900 -0.014 0.000 1.022 248 G CA 0.707 45.791 45.100 -0.027 0.000 0.961 248 G HN 0.720 nan 8.290 nan 0.000 0.510 249 L N -1.131 120.085 121.223 -0.011 0.000 2.395 249 L HA 0.125 4.465 4.340 -0.000 0.000 0.218 249 L C 2.307 179.179 176.870 0.003 0.000 1.130 249 L CA 1.365 56.204 54.840 -0.002 0.000 0.826 249 L CB 0.093 42.153 42.059 0.001 0.000 0.941 249 L HN 0.497 nan 8.230 nan 0.000 0.451 250 E N -0.302 119.898 120.200 0.000 0.000 2.437 250 E HA 0.049 4.399 4.350 -0.000 0.000 0.189 250 E C 1.498 178.103 176.600 0.008 0.000 1.054 250 E CA 0.496 56.901 56.400 0.010 0.000 0.874 250 E CB 0.154 29.865 29.700 0.018 0.000 1.011 250 E HN 0.387 nan 8.360 nan 0.000 0.474 251 G N 1.840 110.640 108.800 0.001 0.000 2.396 251 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.242 251 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.242 251 G C 0.457 175.357 174.900 -0.000 0.000 1.069 251 G CA 0.535 45.637 45.100 0.004 0.000 0.633 251 G HN 0.451 nan 8.290 nan 0.000 0.517 252 R N 1.307 121.801 120.500 -0.011 0.000 2.707 252 R HA 0.495 4.835 4.340 -0.000 0.000 0.270 252 R C -0.305 175.978 176.300 -0.027 0.000 1.083 252 R CA 0.130 56.218 56.100 -0.021 0.000 1.182 252 R CB 0.456 30.726 30.300 -0.051 0.000 1.084 252 R HN 0.301 nan 8.270 nan 0.000 0.528 253 D N 1.501 121.897 120.400 -0.006 0.000 2.312 253 D HA 0.101 4.741 4.640 -0.000 0.000 0.252 253 D C -1.349 174.965 176.300 0.023 0.000 1.150 253 D CA -2.046 51.973 54.000 0.033 0.000 0.870 253 D CB 1.231 42.080 40.800 0.082 0.000 1.153 253 D HN 0.299 nan 8.370 nan 0.000 0.457 254 P HA -0.223 nan 4.420 nan 0.000 0.218 254 P C 1.079 178.488 177.300 0.181 0.000 1.148 254 P CA 1.044 64.144 63.100 -0.000 0.000 0.822 254 P CB -0.023 31.641 31.700 -0.060 0.000 0.784 255 Y N 1.345 121.805 120.300 0.267 0.000 2.314 255 Y HA -0.118 4.432 4.550 -0.000 0.000 0.293 255 Y C 1.998 178.057 175.900 0.264 0.000 1.129 255 Y CA 1.433 59.770 58.100 0.394 0.000 1.201 255 Y CB -0.779 37.803 38.460 0.204 0.000 0.999 255 Y HN -0.159 nan 8.280 nan 0.000 0.541 256 D N 0.055 120.519 120.400 0.107 0.000 2.117 256 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 256 D C 1.680 177.959 176.300 -0.034 0.000 0.982 256 D CA 1.563 55.566 54.000 0.004 0.000 0.828 256 D CB -0.256 40.565 40.800 0.035 0.000 0.967 256 D HN 0.408 nan 8.370 nan 0.000 0.464 257 D N -0.351 119.976 120.400 -0.123 0.000 2.149 257 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 257 D C 1.926 178.267 176.300 0.069 0.000 0.990 257 D CA 0.640 54.456 54.000 -0.306 0.000 0.839 257 D CB -0.380 39.984 40.800 -0.727 0.000 0.948 257 D HN 0.306 nan 8.370 nan 0.000 0.460 258 Y N 1.759 122.042 120.300 -0.028 0.000 2.089 258 Y HA -0.179 4.371 4.550 -0.000 0.000 0.282 258 Y C 2.313 178.262 175.900 0.083 0.000 1.139 258 Y CA 1.341 59.471 58.100 0.050 0.000 1.123 258 Y CB -0.626 37.851 38.460 0.028 0.000 0.980 258 Y HN -0.124 nan 8.280 nan 0.000 0.493 259 L N -0.765 120.352 121.223 -0.177 0.000 2.042 259 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 259 L C 2.324 179.121 176.870 -0.122 0.000 1.076 259 L CA 1.957 56.652 54.840 -0.242 0.000 0.749 259 L CB -1.091 40.835 42.059 -0.221 0.000 0.893 259 L HN 0.247 nan 8.230 nan 0.000 0.432 260 T N -0.011 114.543 114.554 -0.001 0.000 2.746 260 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 260 T C 1.977 176.694 174.700 0.028 0.000 1.039 260 T CA 1.013 63.151 62.100 0.063 0.000 1.142 260 T CB -0.036 68.975 68.868 0.237 0.000 0.866 260 T HN 0.078 nan 8.240 nan 0.000 0.444 261 I N 2.125 122.751 120.570 0.094 0.000 2.142 261 I HA -0.120 4.050 4.170 -0.000 0.000 0.240 261 I C 2.141 178.167 176.117 -0.151 0.000 1.078 261 I CA 1.352 62.632 61.300 -0.033 0.000 1.343 261 I CB -1.358 36.606 38.000 -0.061 0.000 1.046 261 I HN 0.201 nan 8.210 nan 0.000 0.405 262 N N 0.788 119.388 118.700 -0.167 0.000 2.192 262 N HA -0.218 4.522 4.740 -0.000 0.000 0.188 262 N C 1.834 177.260 175.510 -0.139 0.000 1.013 262 N CA 1.175 54.118 53.050 -0.179 0.000 0.863 262 N CB -0.233 38.093 38.487 -0.267 0.000 0.990 262 N HN 0.484 nan 8.380 nan 0.000 0.430 263 Q N 0.315 120.036 119.800 -0.132 0.000 2.008 263 Q HA -0.002 4.338 4.340 -0.000 0.000 0.196 263 Q C 1.537 177.436 176.000 -0.168 0.000 0.973 263 Q CA 0.836 56.567 55.803 -0.119 0.000 0.826 263 Q CB -0.094 28.588 28.738 -0.094 0.000 0.894 263 Q HN 0.439 nan 8.270 nan 0.000 0.439 264 E N 0.524 120.601 120.200 -0.205 0.000 2.393 264 E HA -0.184 4.166 4.350 -0.000 0.000 0.201 264 E C 1.813 178.158 176.600 -0.425 0.000 1.025 264 E CA 0.454 56.653 56.400 -0.336 0.000 0.856 264 E CB 0.029 29.532 29.700 -0.328 0.000 0.771 264 E HN 0.306 nan 8.360 nan 0.000 0.526 265 L N 0.121 121.189 121.223 -0.258 0.000 2.049 265 L HA -0.140 4.200 4.340 -0.000 0.000 0.203 265 L C 2.536 179.327 176.870 -0.131 0.000 1.074 265 L CA 1.238 55.968 54.840 -0.182 0.000 0.749 265 L CB -0.288 41.694 42.059 -0.128 0.000 0.907 265 L HN 0.177 nan 8.230 nan 0.000 0.439 266 S N -0.903 114.730 115.700 -0.111 0.000 2.419 266 S HA -0.193 4.276 4.470 -0.000 0.000 0.233 266 S C 1.514 176.078 174.600 -0.061 0.000 1.016 266 S CA 0.915 59.079 58.200 -0.061 0.000 0.974 266 S CB -0.463 62.707 63.200 -0.049 0.000 0.786 266 S HN 0.425 nan 8.310 nan 0.000 0.492 267 E N -0.242 119.871 120.200 -0.144 0.000 2.515 267 E HA -0.040 4.310 4.350 -0.000 0.000 0.201 267 E C 0.474 177.052 176.600 -0.037 0.000 1.071 267 E CA 0.483 56.802 56.400 -0.136 0.000 0.880 267 E CB -0.079 29.485 29.700 -0.227 0.000 0.828 267 E HN 0.629 nan 8.360 nan 0.000 0.540 268 Y N 0.146 120.426 120.300 -0.032 0.000 2.462 268 Y HA 0.156 4.706 4.550 -0.000 0.000 0.253 268 Y C 0.345 176.237 175.900 -0.013 0.000 1.095 268 Y CA -0.741 57.343 58.100 -0.028 0.000 1.283 268 Y CB 0.300 38.739 38.460 -0.036 0.000 1.138 268 Y HN -0.112 nan 8.280 nan 0.000 0.522 269 N N 1.066 119.849 118.700 0.137 0.000 2.467 269 N HA -0.199 4.541 4.740 -0.000 0.000 0.294 269 N C -0.335 175.227 175.510 0.088 0.000 1.361 269 N CA 0.926 54.028 53.050 0.087 0.000 0.665 269 N CB -1.078 37.451 38.487 0.070 0.000 0.939 269 N HN 0.402 nan 8.380 nan 0.000 0.520 270 L N 1.385 122.654 121.223 0.077 0.000 3.914 270 L HA 0.161 4.501 4.340 -0.000 0.000 0.382 270 L C 0.803 177.710 176.870 0.062 0.000 1.274 270 L CA -0.326 54.559 54.840 0.074 0.000 1.211 270 L CB 0.307 42.410 42.059 0.073 0.000 1.447 270 L HN 0.414 nan 8.230 nan 0.000 0.610 271 R N -0.684 119.847 120.500 0.052 0.000 3.963 271 R HA -0.167 4.173 4.340 -0.000 0.000 0.394 271 R C 0.469 176.728 176.300 -0.069 0.000 1.131 271 R CA 0.653 56.775 56.100 0.037 0.000 1.059 271 R CB -2.241 28.131 30.300 0.120 0.000 1.614 271 R HN 0.319 nan 8.270 nan 0.000 0.546 272 L N 1.195 122.383 121.223 -0.058 0.000 3.163 272 L HA -0.013 4.327 4.340 -0.000 0.000 0.261 272 L C 0.990 177.797 176.870 -0.104 0.000 1.313 272 L CA 0.824 55.599 54.840 -0.108 0.000 1.111 272 L CB -0.207 41.827 42.059 -0.042 0.000 1.511 272 L HN 0.209 nan 8.230 nan 0.000 0.419 273 T N -3.072 111.419 114.554 -0.105 0.000 3.151 273 T HA 0.008 4.358 4.350 -0.000 0.000 0.257 273 T C 1.384 176.070 174.700 -0.023 0.000 0.872 273 T CA -0.199 61.876 62.100 -0.041 0.000 0.873 273 T CB 0.497 69.362 68.868 -0.005 0.000 1.272 273 T HN 0.275 nan 8.240 nan 0.000 0.543 274 E N 1.333 121.494 120.200 -0.064 0.000 2.285 274 E HA 0.124 4.474 4.350 -0.000 0.000 0.194 274 E C 0.645 177.202 176.600 -0.072 0.000 0.997 274 E CA 0.373 56.788 56.400 0.025 0.000 0.845 274 E CB 0.245 30.041 29.700 0.160 0.000 0.782 274 E HN 0.302 nan 8.360 nan 0.000 0.491 275 R N 1.921 122.130 120.500 -0.485 0.000 2.537 275 R HA 0.116 4.456 4.340 -0.000 0.000 0.280 275 R C -2.285 173.895 176.300 -0.200 0.000 1.058 275 R CA -1.512 54.205 56.100 -0.639 0.000 1.057 275 R CB -0.163 29.656 30.300 -0.802 0.000 0.973 275 R HN -0.061 nan 8.270 nan 0.000 0.438 276 P HA -0.072 nan 4.420 nan 0.000 0.270 276 P C -1.075 176.043 177.300 -0.303 0.000 1.227 276 P CA -0.010 63.028 63.100 -0.104 0.000 0.788 276 P CB 0.550 32.245 31.700 -0.008 0.000 0.926 277 Q N 0.728 120.156 119.800 -0.621 0.000 2.379 277 Q HA 0.610 4.950 4.340 -0.000 0.000 0.278 277 Q C -1.674 174.085 176.000 -0.401 0.000 1.068 277 Q CA -0.550 54.892 55.803 -0.603 0.000 0.816 277 Q CB 1.365 29.597 28.738 -0.843 0.000 1.387 277 Q HN 0.292 nan 8.270 nan 0.000 0.413 278 I N 4.564 125.064 120.570 -0.117 0.000 2.410 278 I HA 0.373 4.543 4.170 -0.000 0.000 0.286 278 I C -0.531 175.669 176.117 0.139 0.000 1.009 278 I CA -0.654 60.672 61.300 0.044 0.000 1.111 278 I CB 1.474 39.461 38.000 -0.023 0.000 1.262 278 I HN 0.559 nan 8.210 nan 0.000 0.443 279 I N 6.849 127.553 120.570 0.223 0.000 2.371 279 I HA 0.250 4.419 4.170 -0.000 0.000 0.290 279 I C -0.293 175.935 176.117 0.185 0.000 1.028 279 I CA -0.636 60.774 61.300 0.184 0.000 1.345 279 I CB 1.218 39.309 38.000 0.152 0.000 1.407 279 I HN 0.181 nan 8.210 nan 0.000 0.501 280 V N 6.151 126.132 119.914 0.112 0.000 2.334 280 V HA 0.408 4.528 4.120 -0.000 0.000 0.281 280 V C 0.495 176.596 176.094 0.013 0.000 1.016 280 V CA -0.670 61.692 62.300 0.104 0.000 0.832 280 V CB 1.374 33.250 31.823 0.089 0.000 0.999 280 V HN 0.849 nan 8.190 nan 0.000 0.439 281 A N 4.256 127.074 122.820 -0.003 0.000 2.415 281 A HA 0.540 4.859 4.320 -0.000 0.000 0.309 281 A C 0.116 177.686 177.584 -0.024 0.000 1.356 281 A CA -0.159 51.832 52.037 -0.076 0.000 0.998 281 A CB -0.235 18.711 19.000 -0.089 0.000 1.145 281 A HN 0.781 nan 8.150 nan 0.000 0.545 282 N N 2.238 120.923 118.700 -0.027 0.000 2.458 282 N HA 0.430 5.170 4.740 -0.000 0.000 0.271 282 N C -0.172 175.331 175.510 -0.012 0.000 1.210 282 N CA -0.084 52.965 53.050 -0.002 0.000 0.978 282 N CB 0.278 38.772 38.487 0.011 0.000 1.206 282 N HN 0.693 nan 8.380 nan 0.000 0.536 288 E N 0.425 120.623 120.200 -0.003 0.000 2.476 288 E HA 0.317 4.667 4.350 -0.000 0.000 0.191 288 E C 1.434 178.030 176.600 -0.006 0.000 1.064 288 E CA 0.503 56.901 56.400 -0.004 0.000 0.866 288 E CB 0.125 29.823 29.700 -0.003 0.000 0.952 288 E HN 0.375 nan 8.360 nan 0.000 0.492 289 A N 1.467 124.282 122.820 -0.008 0.000 1.841 289 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 289 A C 2.393 179.972 177.584 -0.009 0.000 1.195 289 A CA 1.537 53.566 52.037 -0.013 0.000 0.611 289 A CB -0.728 18.264 19.000 -0.014 0.000 0.835 289 A HN 0.334 nan 8.150 nan 0.000 0.443 290 A N -0.121 122.695 122.820 -0.006 0.000 1.869 290 A HA -0.287 4.032 4.320 -0.000 0.000 0.218 290 A C 2.007 179.590 177.584 -0.002 0.000 1.203 290 A CA 2.552 54.586 52.037 -0.005 0.000 0.638 290 A CB -0.774 18.223 19.000 -0.005 0.000 0.831 290 A HN 0.637 nan 8.150 nan 0.000 0.450 291 E N 0.084 120.283 120.200 -0.002 0.000 2.058 291 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 291 E C 1.896 178.500 176.600 0.007 0.000 0.997 291 E CA 1.758 58.158 56.400 -0.001 0.000 0.801 291 E CB -0.232 29.467 29.700 -0.002 0.000 0.746 291 E HN 0.580 nan 8.360 nan 0.000 0.450 292 N N 0.229 118.934 118.700 0.009 0.000 2.025 292 N HA -0.179 4.561 4.740 -0.000 0.000 0.194 292 N C 1.790 177.331 175.510 0.052 0.000 1.044 292 N CA 1.322 54.386 53.050 0.023 0.000 0.851 292 N CB -0.739 37.752 38.487 0.007 0.000 1.036 292 N HN 0.211 nan 8.380 nan 0.000 0.422 293 L N 2.062 123.306 121.223 0.035 0.000 2.051 293 L HA -0.215 4.125 4.340 -0.000 0.000 0.214 293 L C 2.187 179.108 176.870 0.085 0.000 1.076 293 L CA 1.842 56.722 54.840 0.067 0.000 0.758 293 L CB -0.740 41.331 42.059 0.021 0.000 0.890 293 L HN 0.312 nan 8.230 nan 0.000 0.433 294 E N -0.848 119.372 120.200 0.032 0.000 2.058 294 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 294 E C 2.060 178.654 176.600 -0.009 0.000 0.997 294 E CA 1.354 57.756 56.400 0.003 0.000 0.801 294 E CB -0.220 29.474 29.700 -0.010 0.000 0.746 294 E HN 0.638 nan 8.360 nan 0.000 0.450 295 A N 0.389 123.212 122.820 0.005 0.000 1.898 295 A HA -0.149 4.170 4.320 -0.000 0.000 0.216 295 A C 1.988 179.540 177.584 -0.054 0.000 1.181 295 A CA 1.186 53.208 52.037 -0.026 0.000 0.620 295 A CB -0.822 18.176 19.000 -0.002 0.000 0.819 295 A HN 0.515 nan 8.150 nan 0.000 0.442 296 F N 0.750 120.641 119.950 -0.098 0.000 2.134 296 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 296 F C 2.042 177.748 175.800 -0.156 0.000 1.097 296 F CA 1.924 59.861 58.000 -0.106 0.000 1.264 296 F CB -0.081 38.891 39.000 -0.046 0.000 1.001 296 F HN 0.080 nan 8.300 nan 0.000 0.479 297 K N 0.115 120.451 120.400 -0.106 0.000 2.283 297 K HA -0.145 4.175 4.320 -0.000 0.000 0.202 297 K C 1.774 178.217 176.600 -0.263 0.000 1.048 297 K CA 1.471 57.650 56.287 -0.180 0.000 0.948 297 K CB -0.157 32.316 32.500 -0.045 0.000 0.742 297 K HN 0.496 nan 8.250 nan 0.000 0.458 298 E N 0.354 120.393 120.200 -0.268 0.000 2.140 298 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 298 E C 1.480 177.860 176.600 -0.365 0.000 0.973 298 E CA 0.577 56.826 56.400 -0.252 0.000 0.829 298 E CB 0.218 29.808 29.700 -0.184 0.000 0.781 298 E HN 0.186 nan 8.360 nan 0.000 0.466 299 K N 0.697 120.752 120.400 -0.574 0.000 2.432 299 K HA 0.012 4.332 4.320 -0.000 0.000 0.196 299 K C 0.526 176.589 176.600 -0.895 0.000 1.038 299 K CA -0.031 55.718 56.287 -0.898 0.000 0.986 299 K CB 0.104 31.720 32.500 -1.473 0.000 0.782 299 K HN -0.014 nan 8.250 nan 0.000 0.485 300 L N 1.866 122.669 121.223 -0.701 0.000 2.361 300 L HA -0.005 4.335 4.340 -0.000 0.000 0.278 300 L C 0.895 177.620 176.870 -0.241 0.000 1.113 300 L CA 0.770 55.337 54.840 -0.454 0.000 0.849 300 L CB 0.959 42.683 42.059 -0.559 0.000 1.155 300 L HN 0.122 nan 8.230 nan 0.000 0.452 301 T N -0.756 113.729 114.554 -0.115 0.000 2.969 301 T HA 0.242 4.592 4.350 -0.000 0.000 0.250 301 T C 0.494 175.135 174.700 -0.098 0.000 1.021 301 T CA -0.332 61.716 62.100 -0.086 0.000 1.003 301 T CB -0.115 68.734 68.868 -0.033 0.000 1.040 301 T HN 0.475 nan 8.240 nan 0.000 0.492 302 D N 2.706 123.036 120.400 -0.117 0.000 2.382 302 D HA 0.087 4.727 4.640 -0.000 0.000 0.240 302 D C -0.323 175.809 176.300 -0.280 0.000 1.146 302 D CA 0.121 53.960 54.000 -0.269 0.000 0.897 302 D CB 0.724 41.278 40.800 -0.409 0.000 1.197 302 D HN 0.230 nan 8.370 nan 0.000 0.432 303 D N 1.908 122.110 120.400 -0.329 0.000 2.896 303 D HA 0.048 4.688 4.640 -0.000 0.000 0.240 303 D C -0.862 175.505 176.300 0.111 0.000 1.193 303 D CA -0.187 53.754 54.000 -0.099 0.000 0.983 303 D CB -0.438 40.348 40.800 -0.025 0.000 1.074 303 D HN 0.359 nan 8.370 nan 0.000 0.496 304 Y N 0.287 120.634 120.300 0.078 0.000 2.485 304 Y HA 0.375 4.925 4.550 -0.000 0.000 0.345 304 Y C -1.893 174.066 175.900 0.098 0.000 0.998 304 Y CA -2.687 55.480 58.100 0.112 0.000 1.059 304 Y CB 1.799 40.352 38.460 0.156 0.000 1.234 304 Y HN 0.056 nan 8.280 nan 0.000 0.461 305 P HA 0.093 nan 4.420 nan 0.000 0.271 305 P C -1.145 176.280 177.300 0.208 0.000 1.216 305 P CA -0.181 63.047 63.100 0.212 0.000 0.771 305 P CB 0.854 32.814 31.700 0.433 0.000 0.864 306 V N 4.809 124.710 119.914 -0.021 0.000 2.334 306 V HA 0.314 4.434 4.120 -0.000 0.000 0.281 306 V C -0.538 175.454 176.094 -0.170 0.000 1.016 306 V CA -0.294 62.022 62.300 0.028 0.000 0.832 306 V CB 0.087 31.941 31.823 0.051 0.000 0.999 306 V HN 0.371 nan 8.190 nan 0.000 0.439 307 F N 7.274 127.243 119.950 0.032 0.000 2.332 307 F HA 0.466 4.993 4.527 -0.000 0.000 0.368 307 F C -1.960 173.845 175.800 0.008 0.000 1.110 307 F CA -2.838 55.176 58.000 0.023 0.000 1.087 307 F CB 1.647 40.667 39.000 0.034 0.000 1.235 307 F HN 0.295 nan 8.300 nan 0.000 0.470 308 P HA 0.330 nan 4.420 nan 0.000 0.282 308 P C -0.535 176.814 177.300 0.082 0.000 1.262 308 P CA 0.124 63.257 63.100 0.055 0.000 0.773 308 P CB 1.492 33.199 31.700 0.012 0.000 0.879 309 I N -0.613 119.998 120.570 0.067 0.000 3.631 309 I HA 0.796 4.966 4.170 -0.000 0.000 0.294 309 I C -0.823 175.317 176.117 0.040 0.000 1.154 309 I CA -1.320 60.019 61.300 0.066 0.000 1.092 309 I CB 1.932 39.980 38.000 0.080 0.000 1.367 309 I HN 0.209 nan 8.210 nan 0.000 0.470 310 S N -0.088 115.635 115.700 0.038 0.000 2.461 310 S HA 0.595 5.065 4.470 -0.000 0.000 0.245 310 S C 0.222 174.840 174.600 0.029 0.000 1.039 310 S CA 0.001 58.218 58.200 0.027 0.000 1.077 310 S CB 1.143 64.356 63.200 0.023 0.000 1.171 310 S HN 1.043 nan 8.310 nan 0.000 0.433 311 A N 3.942 126.778 122.820 0.028 0.000 2.024 311 A HA 0.006 4.326 4.320 -0.000 0.000 0.220 311 A C 1.804 179.401 177.584 0.023 0.000 1.164 311 A CA 2.134 54.187 52.037 0.027 0.000 0.643 311 A CB -0.520 18.496 19.000 0.026 0.000 0.806 311 A HN 0.762 nan 8.150 nan 0.000 0.451 312 V N 0.042 119.968 119.914 0.020 0.000 2.239 312 V HA -0.173 3.947 4.120 -0.000 0.000 0.242 312 V C 2.838 178.943 176.094 0.018 0.000 1.038 312 V CA 2.299 64.610 62.300 0.018 0.000 1.002 312 V CB -1.210 30.622 31.823 0.015 0.000 0.641 312 V HN 0.777 nan 8.190 nan 0.000 0.449 313 T N -2.205 112.360 114.554 0.018 0.000 3.163 313 T HA -0.043 4.307 4.350 -0.000 0.000 0.260 313 T C 1.092 175.806 174.700 0.022 0.000 1.156 313 T CA 0.438 62.549 62.100 0.018 0.000 1.072 313 T CB -0.366 68.512 68.868 0.017 0.000 0.937 313 T HN 0.537 nan 8.240 nan 0.000 0.528 314 R N 0.805 121.320 120.500 0.025 0.000 4.000 314 R HA -0.165 4.175 4.340 -0.000 0.000 0.362 314 R C -0.063 176.258 176.300 0.035 0.000 1.183 314 R CA 1.252 57.369 56.100 0.029 0.000 1.011 314 R CB -2.185 28.131 30.300 0.026 0.000 1.501 314 R HN 0.920 nan 8.270 nan 0.000 0.553 315 E N 0.579 120.800 120.200 0.035 0.000 2.313 315 E HA 0.366 4.715 4.350 -0.000 0.000 0.276 315 E C 0.993 177.625 176.600 0.054 0.000 1.031 315 E CA 0.186 56.610 56.400 0.040 0.000 0.857 315 E CB 1.235 30.954 29.700 0.032 0.000 1.040 315 E HN 0.264 nan 8.360 nan 0.000 0.408 316 G N 3.066 111.905 108.800 0.066 0.000 2.143 316 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.249 316 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.249 316 G C 0.528 175.494 174.900 0.110 0.000 0.981 316 G CA 0.382 45.541 45.100 0.097 0.000 0.665 316 G HN 0.526 nan 8.290 nan 0.000 0.528 317 L N -0.726 120.546 121.223 0.081 0.000 2.162 317 L HA 0.114 4.454 4.340 -0.000 0.000 0.205 317 L C 3.101 180.022 176.870 0.086 0.000 1.086 317 L CA 0.913 55.796 54.840 0.072 0.000 0.778 317 L CB -0.499 41.593 42.059 0.056 0.000 0.928 317 L HN 0.156 nan 8.230 nan 0.000 0.446 318 R N 0.799 121.356 120.500 0.095 0.000 2.096 318 R HA -0.210 4.130 4.340 -0.000 0.000 0.240 318 R C 2.132 178.530 176.300 0.163 0.000 1.139 318 R CA 1.781 57.955 56.100 0.123 0.000 0.952 318 R CB -0.383 29.982 30.300 0.108 0.000 0.854 318 R HN 0.401 nan 8.270 nan 0.000 0.436 319 E N 0.686 120.979 120.200 0.154 0.000 2.107 319 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 319 E C 1.815 178.470 176.600 0.092 0.000 0.982 319 E CA 0.486 57.009 56.400 0.204 0.000 0.809 319 E CB -0.368 29.517 29.700 0.309 0.000 0.756 319 E HN 0.096 nan 8.360 nan 0.000 0.459 320 L N 0.536 121.722 121.223 -0.062 0.000 1.976 320 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 320 L C 1.955 178.702 176.870 -0.205 0.000 1.071 320 L CA 1.658 56.233 54.840 -0.442 0.000 0.746 320 L CB -0.676 41.265 42.059 -0.197 0.000 0.890 320 L HN 0.144 nan 8.230 nan 0.000 0.432 321 L N -1.421 119.811 121.223 0.016 0.000 1.978 321 L HA -0.311 4.029 4.340 -0.000 0.000 0.218 321 L C 2.517 179.489 176.870 0.169 0.000 1.075 321 L CA 2.077 57.003 54.840 0.143 0.000 0.767 321 L CB -0.941 41.209 42.059 0.151 0.000 0.890 321 L HN 0.298 nan 8.230 nan 0.000 0.434 322 F N 0.947 120.913 119.950 0.028 0.000 2.063 322 F HA -0.379 4.148 4.527 -0.000 0.000 0.298 322 F C 2.664 178.460 175.800 -0.006 0.000 1.105 322 F CA 2.096 60.119 58.000 0.038 0.000 1.215 322 F CB -0.012 39.021 39.000 0.055 0.000 0.972 322 F HN 0.099 nan 8.300 nan 0.000 0.483 323 E N 0.189 120.522 120.200 0.221 0.000 2.031 323 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 323 E C 2.141 178.713 176.600 -0.046 0.000 0.994 323 E CA 1.764 58.206 56.400 0.071 0.000 0.800 323 E CB -0.770 28.800 29.700 -0.216 0.000 0.752 323 E HN 0.264 nan 8.360 nan 0.000 0.447 324 V N 0.952 120.774 119.914 -0.154 0.000 2.278 324 V HA -0.356 3.764 4.120 -0.000 0.000 0.251 324 V C 2.386 178.285 176.094 -0.326 0.000 1.062 324 V CA 2.214 64.349 62.300 -0.275 0.000 1.038 324 V CB -1.080 30.528 31.823 -0.359 0.000 0.646 324 V HN 0.472 nan 8.190 nan 0.000 0.447 325 A N -0.018 122.687 122.820 -0.192 0.000 1.930 325 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 325 A C 2.041 179.569 177.584 -0.092 0.000 1.175 325 A CA 1.918 53.880 52.037 -0.125 0.000 0.627 325 A CB -0.618 18.394 19.000 0.020 0.000 0.815 325 A HN 0.613 nan 8.150 nan 0.000 0.443 326 N N -0.087 118.588 118.700 -0.042 0.000 2.084 326 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 326 N C 1.654 177.164 175.510 0.000 0.000 1.030 326 N CA 1.475 54.531 53.050 0.009 0.000 0.849 326 N CB -0.509 38.051 38.487 0.122 0.000 1.012 326 N HN 0.642 nan 8.380 nan 0.000 0.423 327 Q N -0.353 119.439 119.800 -0.014 0.000 2.482 327 Q HA 0.083 4.422 4.340 -0.000 0.000 0.209 327 Q C 0.943 176.919 176.000 -0.040 0.000 0.961 327 Q CA 0.088 55.884 55.803 -0.011 0.000 0.945 327 Q CB 0.146 28.880 28.738 -0.006 0.000 1.012 327 Q HN 0.143 nan 8.270 nan 0.000 0.515 328 L N -0.432 120.744 121.223 -0.078 0.000 2.463 328 L HA 0.058 4.398 4.340 -0.000 0.000 0.219 328 L C 1.211 178.054 176.870 -0.044 0.000 1.088 328 L CA 1.207 55.995 54.840 -0.087 0.000 0.849 328 L CB 0.374 42.330 42.059 -0.173 0.000 1.012 328 L HN 0.097 nan 8.230 nan 0.000 0.468 329 E N -0.769 119.411 120.200 -0.034 0.000 2.371 329 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 329 E C 0.004 176.593 176.600 -0.017 0.000 1.012 329 E CA 0.378 56.764 56.400 -0.022 0.000 0.860 329 E CB 0.099 29.790 29.700 -0.017 0.000 0.811 329 E HN 0.392 nan 8.360 nan 0.000 0.502 330 N N 0.553 119.249 118.700 -0.007 0.000 2.660 330 N HA 0.146 4.886 4.740 -0.000 0.000 0.316 330 N C -1.547 173.969 175.510 0.011 0.000 1.774 330 N CA 0.048 53.099 53.050 0.002 0.000 0.946 330 N CB 1.615 40.113 38.487 0.019 0.000 1.322 330 N HN -0.179 nan 8.380 nan 0.000 0.492 331 T N 0.358 114.909 114.554 -0.004 0.000 3.335 331 T HA 0.309 4.659 4.350 -0.000 0.000 0.321 331 T C -2.777 171.881 174.700 -0.069 0.000 0.960 331 T CA -0.931 61.178 62.100 0.015 0.000 1.034 331 T CB 2.166 71.091 68.868 0.096 0.000 1.040 331 T HN -0.080 nan 8.240 nan 0.000 0.454 332 P HA 0.325 nan 4.420 nan 0.000 0.272 332 P C -0.282 176.695 177.300 -0.539 0.000 1.240 332 P CA -0.589 62.321 63.100 -0.316 0.000 0.791 332 P CB 0.501 32.003 31.700 -0.330 0.000 0.978 333 E N 0.060 120.032 120.200 -0.379 0.000 2.392 333 E HA 0.251 4.600 4.350 -0.000 0.000 0.256 333 E C -0.805 175.492 176.600 -0.504 0.000 1.145 333 E CA 0.289 56.523 56.400 -0.278 0.000 0.929 333 E CB -0.105 29.529 29.700 -0.111 0.000 0.998 333 E HN 0.255 nan 8.360 nan 0.000 0.442 334 F N 1.088 121.044 119.950 0.010 0.000 2.471 334 F HA 0.285 4.812 4.527 -0.000 0.000 0.318 334 F C -2.051 173.772 175.800 0.038 0.000 1.308 334 F CA -2.045 55.969 58.000 0.024 0.000 1.162 334 F CB 0.844 39.861 39.000 0.028 0.000 1.383 334 F HN 0.213 nan 8.300 nan 0.000 0.552 335 P HA 0.160 nan 4.420 nan 0.000 0.284 335 P C 0.670 178.066 177.300 0.159 0.000 1.253 335 P CA -0.352 62.822 63.100 0.122 0.000 0.800 335 P CB 2.218 33.956 31.700 0.065 0.000 0.961 336 L N 3.403 124.720 121.223 0.156 0.000 1.989 336 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 336 L C 1.371 178.369 176.870 0.214 0.000 1.071 336 L CA 1.783 56.715 54.840 0.153 0.000 0.749 336 L CB -1.603 40.522 42.059 0.110 0.000 0.890 336 L HN 0.498 nan 8.230 nan 0.000 0.431 337 Y N 0.000 120.321 120.300 0.035 0.000 2.660 337 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 337 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 337 Y CB 0.000 38.471 38.460 0.019 0.000 1.050 337 Y HN 0.000 nan 8.280 nan 0.000 0.758