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 1sma_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRKEAIHHRS TDNFAYAYDS ETLHLRLQTK KNDVDHVELL FGDPYEWHDG DATA SEQUENCE AWQFQTMPMR KTGSDGLFDY WLAEVKPPYR RLRYGFVLRA GGEKLVYTEK DATA SEQUENCE GFYHEAPSDD TAYYFCFPFL HRVDLFQAPD WVKDTVWYQI FPERFANGNP DATA SEQUENCE AISPKGARPW GSEDPTPTSF FGGDLQGIID HLDYLADLGI TGIYLTPIFR DATA SEQUENCE APSNHKYDTA DYFEIDPHFG DKETLKTLVK RCHEKGIRVM LDAVFNHCGY DATA SEQUENCE EFAPFQDVLK NGAASRYKDW FHIREFPLQT EPRPNYDTFA FVPHMPKLNT DATA SEQUENCE AHPEVKRYLL DVATYWIREF DIDGWRLDVA NEIDHQFWRE FRQAVKALKP DATA SEQUENCE DVYILGEIWH DAMPWLRGDQ FDAVMNYPLA DAALRFFAKE DMSASEFADR DATA SEQUENCE LMHVLHSYPK QVNEAAFNLL GSHDTPRLLT VCGGDVRKVK LLFLFQLTFT DATA SEQUENCE GSPCIYYGDE IGMTGGNDPE CRKCMVWDPE KQNKELYEHV KQLIALRKQY DATA SEQUENCE RALRRGDVAF LTADDEVNHL VYAKTDGNET VMIIINRSNE AAEIPMPIDA DATA SEQUENCE RGKWLVNLLT GERFAAEAET LCVSLPPYGF VLYAVESW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.241 176.300 -0.099 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.084 0.000 1.302 2 R N 1.285 121.744 120.500 -0.068 0.000 4.339 2 R HA -0.182 4.159 4.340 0.002 0.000 0.105 2 R C 0.270 176.519 176.300 -0.084 0.000 0.301 2 R CA 0.802 56.866 56.100 -0.060 0.000 0.787 2 R CB -0.607 29.683 30.300 -0.016 0.000 1.118 2 R HN 0.665 nan 8.270 nan 0.000 0.220 3 K N 2.459 122.778 120.400 -0.135 0.000 2.366 3 K HA -0.088 4.233 4.320 0.002 0.000 0.198 3 K C 1.028 177.639 176.600 0.019 0.000 1.044 3 K CA 1.008 57.206 56.287 -0.148 0.000 0.973 3 K CB 0.242 32.558 32.500 -0.306 0.000 0.767 3 K HN 0.448 nan 8.250 nan 0.000 0.475 4 E N 1.425 121.642 120.200 0.028 0.000 2.204 4 E HA -0.123 4.228 4.350 0.002 0.000 0.194 4 E C 1.874 178.532 176.600 0.096 0.000 0.989 4 E CA 1.126 57.568 56.400 0.069 0.000 0.824 4 E CB -0.144 29.591 29.700 0.059 0.000 0.756 4 E HN 0.344 nan 8.360 nan 0.000 0.477 5 A N 0.836 123.717 122.820 0.101 0.000 1.935 5 A HA 0.085 4.406 4.320 0.002 0.000 0.214 5 A C 1.100 178.728 177.584 0.074 0.000 1.178 5 A CA 0.078 52.228 52.037 0.188 0.000 0.640 5 A CB -0.263 18.863 19.000 0.211 0.000 0.825 5 A HN 0.113 nan 8.150 nan 0.000 0.447 6 I N -0.038 120.531 120.570 -0.002 0.000 2.752 6 I HA 0.283 4.454 4.170 0.002 0.000 0.287 6 I C 0.254 176.272 176.117 -0.165 0.000 1.188 6 I CA 0.556 61.773 61.300 -0.138 0.000 1.427 6 I CB 0.237 38.093 38.000 -0.239 0.000 1.365 6 I HN 0.560 nan 8.210 nan 0.000 0.585 7 H N 3.635 122.502 119.070 -0.338 0.000 3.081 7 H HA 0.479 5.036 4.556 0.002 0.000 0.322 7 H C -1.543 173.635 175.328 -0.250 0.000 1.266 7 H CA -0.712 55.204 56.048 -0.219 0.000 1.279 7 H CB 1.116 30.711 29.762 -0.280 0.000 1.954 7 H HN 0.722 nan 8.280 nan 0.000 0.530 8 H N 2.530 120.996 119.070 -1.007 0.000 3.014 8 H HA 0.669 5.226 4.556 0.002 0.000 0.337 8 H C -1.514 173.238 175.328 -0.960 0.000 1.320 8 H CA -0.703 54.747 56.048 -0.998 0.000 1.128 8 H CB 1.541 30.916 29.762 -0.645 0.000 1.862 8 H HN 0.650 nan 8.280 nan 0.000 0.536 9 R N 0.907 120.630 120.500 -1.295 0.000 2.594 9 R HA 0.177 4.518 4.340 0.002 0.000 0.265 9 R C -0.604 175.466 176.300 -0.384 0.000 1.070 9 R CA -0.021 55.766 56.100 -0.520 0.000 0.909 9 R CB 1.830 31.995 30.300 -0.224 0.000 1.243 9 R HN 0.823 nan 8.270 nan 0.000 0.455 10 S N 0.163 115.884 115.700 0.036 0.000 2.942 10 S HA 0.052 4.524 4.470 0.002 0.000 0.244 10 S C 0.349 175.046 174.600 0.162 0.000 1.011 10 S CA 0.029 58.374 58.200 0.242 0.000 1.102 10 S CB -0.103 63.272 63.200 0.292 0.000 0.812 10 S HN 0.488 nan 8.310 nan 0.000 0.486 11 T N -0.006 114.624 114.554 0.128 0.000 2.864 11 T HA 0.481 4.832 4.350 0.002 0.000 0.299 11 T C -0.915 173.913 174.700 0.214 0.000 1.166 11 T CA -0.127 62.063 62.100 0.150 0.000 1.007 11 T CB 1.163 70.088 68.868 0.096 0.000 1.219 11 T HN 0.281 nan 8.240 nan 0.000 0.506 12 D N 1.021 121.548 120.400 0.212 0.000 3.393 12 D HA -0.224 4.417 4.640 0.002 0.000 0.178 12 D C 1.252 177.732 176.300 0.301 0.000 1.201 12 D CA 1.485 55.608 54.000 0.205 0.000 1.086 12 D CB -0.791 40.100 40.800 0.152 0.000 0.568 12 D HN 0.757 nan 8.370 nan 0.000 0.637 13 N N 0.879 119.698 118.700 0.198 0.000 2.309 13 N HA -0.156 4.585 4.740 0.002 0.000 0.182 13 N C 2.065 177.764 175.510 0.314 0.000 1.018 13 N CA 1.344 54.510 53.050 0.194 0.000 0.876 13 N CB -0.481 37.973 38.487 -0.054 0.000 0.972 13 N HN 0.388 nan 8.380 nan 0.000 0.434 14 F N 1.313 121.402 119.950 0.231 0.000 2.407 14 F HA 0.246 4.774 4.527 0.002 0.000 0.299 14 F C 1.249 177.169 175.800 0.199 0.000 1.097 14 F CA 0.809 58.899 58.000 0.149 0.000 1.422 14 F CB 0.102 39.039 39.000 -0.104 0.000 1.067 14 F HN 0.148 nan 8.300 nan 0.000 0.539 15 A N -0.754 122.315 122.820 0.415 0.000 2.480 15 A HA 0.599 4.920 4.320 0.002 0.000 0.289 15 A C -1.628 176.229 177.584 0.454 0.000 1.044 15 A CA -0.505 51.740 52.037 0.347 0.000 0.761 15 A CB 0.150 19.438 19.000 0.480 0.000 1.289 15 A HN 0.241 nan 8.150 nan 0.000 0.401 16 Y N -1.078 119.458 120.300 0.394 0.000 2.788 16 Y HA 0.832 5.383 4.550 0.002 0.000 0.335 16 Y C -0.337 175.714 175.900 0.252 0.000 1.287 16 Y CA -1.005 57.337 58.100 0.404 0.000 1.068 16 Y CB 0.746 39.348 38.460 0.237 0.000 1.340 16 Y HN 1.297 nan 8.280 nan 0.000 0.449 17 A N 0.653 123.744 122.820 0.451 0.000 2.292 17 A HA 0.515 4.836 4.320 0.002 0.000 0.319 17 A C -0.789 176.967 177.584 0.286 0.000 1.206 17 A CA -0.544 51.608 52.037 0.192 0.000 0.835 17 A CB 0.249 19.361 19.000 0.185 0.000 1.164 17 A HN 0.917 nan 8.150 nan 0.000 0.505 18 Y N 2.365 122.644 120.300 -0.035 0.000 2.153 18 Y HA 0.050 4.601 4.550 0.002 0.000 0.289 18 Y C 0.631 176.528 175.900 -0.004 0.000 1.119 18 Y CA 2.168 60.215 58.100 -0.089 0.000 1.116 18 Y CB 0.230 38.469 38.460 -0.369 0.000 1.004 18 Y HN 0.823 nan 8.280 nan 0.000 0.501 19 D N -2.615 117.865 120.400 0.132 0.000 2.687 19 D HA 0.210 4.851 4.640 0.002 0.000 0.264 19 D C 0.391 176.721 176.300 0.050 0.000 1.091 19 D CA -0.070 53.966 54.000 0.061 0.000 1.123 19 D CB 0.737 41.599 40.800 0.104 0.000 1.407 19 D HN -0.027 nan 8.370 nan 0.000 0.591 20 S N -1.639 114.084 115.700 0.038 0.000 2.660 20 S HA -0.070 4.401 4.470 0.002 0.000 0.228 20 S C 0.881 175.473 174.600 -0.013 0.000 0.966 20 S CA 0.690 58.907 58.200 0.029 0.000 0.940 20 S CB -0.733 62.491 63.200 0.040 0.000 0.773 20 S HN 0.699 nan 8.310 nan 0.000 0.535 21 E N -0.071 120.116 120.200 -0.021 0.000 2.679 21 E HA 0.074 4.426 4.350 0.002 0.000 0.221 21 E C -0.687 175.861 176.600 -0.087 0.000 0.928 21 E CA -0.074 56.289 56.400 -0.062 0.000 1.296 21 E CB 0.736 30.411 29.700 -0.041 0.000 1.235 21 E HN 0.340 nan 8.360 nan 0.000 0.622 22 T N 1.350 115.872 114.554 -0.053 0.000 2.863 22 T HA 0.589 4.940 4.350 0.002 0.000 0.285 22 T C -0.461 174.177 174.700 -0.105 0.000 1.009 22 T CA -0.586 61.474 62.100 -0.068 0.000 0.989 22 T CB 1.976 70.854 68.868 0.016 0.000 1.004 22 T HN 0.075 nan 8.240 nan 0.000 0.455 23 L N 2.019 123.129 121.223 -0.188 0.000 2.333 23 L HA 0.585 4.926 4.340 0.002 0.000 0.269 23 L C -0.706 176.094 176.870 -0.117 0.000 1.010 23 L CA -1.068 53.598 54.840 -0.289 0.000 0.818 23 L CB 1.469 43.200 42.059 -0.548 0.000 1.306 23 L HN 0.615 nan 8.230 nan 0.000 0.430 24 H N 3.000 121.764 119.070 -0.509 0.000 2.587 24 H HA 0.529 5.086 4.556 0.002 0.000 0.325 24 H C -1.183 173.867 175.328 -0.463 0.000 1.012 24 H CA -0.532 55.194 56.048 -0.536 0.000 1.213 24 H CB 1.351 30.627 29.762 -0.810 0.000 1.431 24 H HN 0.087 nan 8.280 nan 0.000 0.492 25 L N 4.024 125.144 121.223 -0.172 0.000 2.345 25 L HA 0.431 4.772 4.340 0.002 0.000 0.274 25 L C 0.219 177.197 176.870 0.180 0.000 0.999 25 L CA -0.347 54.497 54.840 0.008 0.000 0.849 25 L CB 0.843 42.766 42.059 -0.227 0.000 1.220 25 L HN 0.463 nan 8.230 nan 0.000 0.422 26 R N 3.449 124.142 120.500 0.321 0.000 2.346 26 R HA 0.589 4.930 4.340 0.002 0.000 0.311 26 R C -0.916 175.669 176.300 0.476 0.000 0.983 26 R CA -0.775 55.524 56.100 0.332 0.000 0.880 26 R CB 2.589 33.033 30.300 0.240 0.000 1.100 26 R HN 0.411 nan 8.270 nan 0.000 0.453 27 L N 3.487 124.868 121.223 0.264 0.000 2.313 27 L HA 0.320 4.661 4.340 0.002 0.000 0.283 27 L C -0.632 176.417 176.870 0.299 0.000 1.013 27 L CA -0.422 54.465 54.840 0.079 0.000 0.816 27 L CB 1.785 43.579 42.059 -0.442 0.000 1.236 27 L HN 0.658 nan 8.230 nan 0.000 0.419 28 Q N 3.992 123.976 119.800 0.306 0.000 2.257 28 Q HA 0.476 4.817 4.340 0.002 0.000 0.255 28 Q C -0.976 175.053 176.000 0.048 0.000 0.920 28 Q CA -0.350 55.515 55.803 0.102 0.000 0.927 28 Q CB 1.668 30.410 28.738 0.007 0.000 1.229 28 Q HN 0.804 nan 8.270 nan 0.000 0.433 29 T N 0.481 115.133 114.554 0.163 0.000 2.838 29 T HA 0.423 4.775 4.350 0.002 0.000 0.292 29 T C -0.469 174.401 174.700 0.284 0.000 1.113 29 T CA -0.966 61.253 62.100 0.199 0.000 1.008 29 T CB 1.496 70.498 68.868 0.223 0.000 1.259 29 T HN 0.563 nan 8.240 nan 0.000 0.520 30 K N 0.614 121.142 120.400 0.213 0.000 2.230 30 K HA 0.324 4.645 4.320 0.002 0.000 0.253 30 K C 1.855 178.520 176.600 0.108 0.000 1.008 30 K CA 0.519 56.896 56.287 0.149 0.000 0.910 30 K CB 0.513 33.059 32.500 0.077 0.000 0.994 30 K HN 0.893 nan 8.250 nan 0.000 0.495 31 K N 2.479 122.882 120.400 0.005 0.000 2.050 31 K HA -0.276 4.045 4.320 0.002 0.000 0.233 31 K C 0.930 177.558 176.600 0.047 0.000 0.929 31 K CA 2.691 58.971 56.287 -0.012 0.000 1.037 31 K CB -1.375 31.100 32.500 -0.042 0.000 0.663 31 K HN 0.870 nan 8.250 nan 0.000 0.589 32 N N 0.219 118.951 118.700 0.053 0.000 2.699 32 N HA 0.236 4.977 4.740 0.002 0.000 0.317 32 N C -0.302 175.268 175.510 0.100 0.000 1.661 32 N CA -0.291 52.812 53.050 0.088 0.000 0.979 32 N CB 0.974 39.493 38.487 0.054 0.000 1.329 32 N HN 0.444 nan 8.380 nan 0.000 0.497 33 D N -0.223 120.248 120.400 0.119 0.000 2.183 33 D HA 0.014 4.655 4.640 0.002 0.000 0.205 33 D C 0.143 176.498 176.300 0.092 0.000 0.962 33 D CA 0.941 54.992 54.000 0.084 0.000 0.849 33 D CB 0.605 41.443 40.800 0.064 0.000 0.978 33 D HN 0.044 nan 8.370 nan 0.000 0.488 34 V N 1.819 121.822 119.914 0.149 0.000 2.384 34 V HA 0.233 4.354 4.120 0.002 0.000 0.287 34 V C 0.344 176.556 176.094 0.196 0.000 1.020 34 V CA -0.661 61.692 62.300 0.089 0.000 0.850 34 V CB 1.927 33.665 31.823 -0.142 0.000 0.987 34 V HN -0.121 nan 8.190 nan 0.000 0.436 35 D N 1.696 122.206 120.400 0.183 0.000 2.323 35 D HA 0.090 4.731 4.640 0.002 0.000 0.209 35 D C 0.440 176.808 176.300 0.113 0.000 0.973 35 D CA 1.182 55.319 54.000 0.227 0.000 0.874 35 D CB 0.321 41.308 40.800 0.312 0.000 0.930 35 D HN 0.767 nan 8.370 nan 0.000 0.521 36 H N -2.067 117.020 119.070 0.028 0.000 2.928 36 H HA 0.567 5.124 4.556 0.002 0.000 0.285 36 H C -1.302 173.838 175.328 -0.314 0.000 1.438 36 H CA -0.956 55.069 56.048 -0.038 0.000 1.176 36 H CB 2.393 32.157 29.762 0.003 0.000 1.864 36 H HN -0.233 nan 8.280 nan 0.000 0.567 37 V N 1.023 120.857 119.914 -0.133 0.000 3.069 37 V HA 0.172 4.293 4.120 0.002 0.000 0.242 37 V C -1.592 174.468 176.094 -0.057 0.000 1.740 37 V CA -0.401 61.750 62.300 -0.248 0.000 0.854 37 V CB 0.978 32.344 31.823 -0.761 0.000 1.173 37 V HN 0.772 nan 8.190 nan 0.000 0.504 38 E N 4.869 125.105 120.200 0.060 0.000 2.280 38 E HA 0.598 4.949 4.350 0.002 0.000 0.264 38 E C -0.575 176.105 176.600 0.133 0.000 1.064 38 E CA -0.565 55.896 56.400 0.101 0.000 0.900 38 E CB 1.880 31.636 29.700 0.093 0.000 1.123 38 E HN 0.635 nan 8.360 nan 0.000 0.418 39 L N 3.588 124.877 121.223 0.109 0.000 2.262 39 L HA 0.393 4.735 4.340 0.002 0.000 0.288 39 L C -1.221 175.693 176.870 0.074 0.000 1.035 39 L CA -0.598 54.259 54.840 0.029 0.000 0.820 39 L CB 0.610 42.663 42.059 -0.009 0.000 1.204 39 L HN 0.533 nan 8.230 nan 0.000 0.424 40 L N 7.110 128.291 121.223 -0.069 0.000 2.265 40 L HA 0.472 4.813 4.340 0.002 0.000 0.288 40 L C -0.811 176.013 176.870 -0.076 0.000 1.058 40 L CA -0.310 54.454 54.840 -0.126 0.000 0.809 40 L CB 0.708 42.554 42.059 -0.356 0.000 1.179 40 L HN 0.594 nan 8.230 nan 0.000 0.429 41 F N 3.100 122.957 119.950 -0.156 0.000 2.715 41 F HA 1.008 5.536 4.527 0.002 0.000 0.318 41 F C -0.363 175.423 175.800 -0.023 0.000 1.141 41 F CA -0.363 57.615 58.000 -0.036 0.000 0.950 41 F CB 1.360 40.342 39.000 -0.030 0.000 1.374 41 F HN 0.617 nan 8.300 nan 0.000 0.477 42 G N 0.562 109.499 108.800 0.229 0.000 2.340 42 G HA2 0.348 4.309 3.960 0.002 0.000 0.298 42 G HA3 0.348 4.309 3.960 0.002 0.000 0.298 42 G C -2.525 172.660 174.900 0.475 0.000 1.498 42 G CA -0.976 44.157 45.100 0.056 0.000 0.847 42 G HN 0.941 nan 8.290 nan 0.000 0.594 43 D N 0.408 121.030 120.400 0.372 0.000 2.389 43 D HA 0.446 5.088 4.640 0.002 0.000 0.247 43 D C -1.160 175.509 176.300 0.614 0.000 1.128 43 D CA -1.394 52.897 54.000 0.484 0.000 0.884 43 D CB 1.699 42.781 40.800 0.469 0.000 1.194 43 D HN 0.031 nan 8.370 nan 0.000 0.441 44 P HA -0.035 nan 4.420 nan 0.000 0.239 44 P C -0.459 176.889 177.300 0.081 0.000 1.184 44 P CA 0.906 64.086 63.100 0.133 0.000 0.760 44 P CB 0.014 31.697 31.700 -0.027 0.000 0.884 45 Y N -1.764 118.820 120.300 0.474 0.000 2.641 45 Y HA 0.313 4.864 4.550 0.002 0.000 0.248 45 Y C 0.615 176.818 175.900 0.505 0.000 1.170 45 Y CA -0.476 57.942 58.100 0.531 0.000 1.201 45 Y CB 0.326 38.966 38.460 0.299 0.000 1.232 45 Y HN -0.198 nan 8.280 nan 0.000 0.537 46 E N 0.844 121.340 120.200 0.494 0.000 2.014 46 E HA 0.162 4.513 4.350 0.002 0.000 0.275 46 E C -1.081 175.596 176.600 0.129 0.000 0.997 46 E CA -0.044 56.507 56.400 0.251 0.000 0.804 46 E CB 0.221 29.952 29.700 0.052 0.000 1.090 46 E HN 0.190 nan 8.360 nan 0.000 0.401 47 W N 2.419 123.825 121.300 0.177 0.000 2.967 47 W HA 0.458 5.119 4.660 0.002 0.000 0.342 47 W C -0.428 176.205 176.519 0.190 0.000 1.162 47 W CA -0.505 56.951 57.345 0.185 0.000 1.085 47 W CB 1.849 31.431 29.460 0.204 0.000 1.460 47 W HN 0.391 nan 8.180 nan 0.000 0.584 48 H N 1.620 120.878 119.070 0.313 0.000 3.156 48 H HA 0.039 4.597 4.556 0.002 0.000 0.319 48 H C -1.028 174.393 175.328 0.155 0.000 1.067 48 H CA -0.351 55.792 56.048 0.158 0.000 1.417 48 H CB 1.226 31.012 29.762 0.040 0.000 2.050 48 H HN 0.445 nan 8.280 nan 0.000 0.473 49 D N 3.308 123.639 120.400 -0.114 0.000 2.723 49 D HA -0.149 4.493 4.640 0.002 0.000 0.236 49 D C 1.088 177.426 176.300 0.063 0.000 1.138 49 D CA 1.941 55.879 54.000 -0.103 0.000 0.676 49 D CB -1.392 39.288 40.800 -0.201 0.000 1.069 49 D HN 1.077 nan 8.370 nan 0.000 0.430 50 G N -1.270 107.621 108.800 0.152 0.000 2.283 50 G HA2 0.050 4.011 3.960 0.002 0.000 0.280 50 G HA3 0.050 4.011 3.960 0.002 0.000 0.280 50 G C 0.267 175.402 174.900 0.392 0.000 1.029 50 G CA 0.669 45.888 45.100 0.198 0.000 0.840 50 G HN 1.347 nan 8.290 nan 0.000 0.505 51 A N -1.088 122.068 122.820 0.559 0.000 2.398 51 A HA 0.590 4.911 4.320 0.002 0.000 0.301 51 A C -0.479 177.235 177.584 0.217 0.000 1.041 51 A CA -0.472 51.819 52.037 0.425 0.000 0.711 51 A CB 0.946 20.057 19.000 0.186 0.000 1.240 51 A HN 1.302 nan 8.150 nan 0.000 0.420 52 W N 3.639 124.732 121.300 -0.346 0.000 2.469 52 W HA 0.315 4.976 4.660 0.002 0.000 0.321 52 W C 0.135 176.450 176.519 -0.339 0.000 1.415 52 W CA 0.294 57.027 57.345 -1.019 0.000 1.308 52 W CB 0.409 29.353 29.460 -0.860 0.000 1.368 52 W HN 0.688 nan 8.180 nan 0.000 0.546 53 Q N 5.698 124.977 119.800 -0.869 0.000 2.340 53 Q HA 0.424 4.765 4.340 0.002 0.000 0.249 53 Q C -0.871 174.392 176.000 -1.228 0.000 0.957 53 Q CA -0.149 55.151 55.803 -0.838 0.000 0.882 53 Q CB 1.307 29.752 28.738 -0.489 0.000 1.235 53 Q HN 0.487 nan 8.270 nan 0.000 0.439 54 F N -1.414 117.937 119.950 -0.998 0.000 2.746 54 F HA 0.304 4.832 4.527 0.002 0.000 0.311 54 F C -1.477 173.894 175.800 -0.716 0.000 1.135 54 F CA -1.247 56.121 58.000 -1.054 0.000 0.954 54 F CB 0.798 38.941 39.000 -1.429 0.000 1.276 54 F HN 0.424 nan 8.300 nan 0.000 0.440 55 Q N 1.010 120.463 119.800 -0.578 0.000 2.495 55 Q HA 0.737 5.079 4.340 0.002 0.000 0.283 55 Q C -1.664 174.137 176.000 -0.333 0.000 1.097 55 Q CA -0.866 54.672 55.803 -0.443 0.000 0.836 55 Q CB 2.258 30.728 28.738 -0.446 0.000 1.426 55 Q HN 0.912 nan 8.270 nan 0.000 0.459 56 T N 0.377 114.867 114.554 -0.107 0.000 2.881 56 T HA 0.619 4.970 4.350 0.002 0.000 0.290 56 T C -0.666 174.116 174.700 0.136 0.000 1.000 56 T CA -0.741 61.392 62.100 0.055 0.000 0.978 56 T CB 0.788 69.695 68.868 0.064 0.000 0.997 56 T HN 0.654 nan 8.240 nan 0.000 0.443 57 M N 4.851 124.591 119.600 0.234 0.000 2.578 57 M HA 0.800 5.282 4.480 0.002 0.000 0.321 57 M C -2.755 173.612 176.300 0.111 0.000 1.182 57 M CA -2.222 53.177 55.300 0.165 0.000 0.965 57 M CB 2.241 34.935 32.600 0.156 0.000 1.694 57 M HN 0.232 nan 8.290 nan 0.000 0.461 58 P HA 0.330 nan 4.420 nan 0.000 0.284 58 P C -1.434 175.929 177.300 0.105 0.000 1.253 58 P CA -0.115 63.048 63.100 0.105 0.000 0.800 58 P CB 0.997 32.763 31.700 0.109 0.000 0.961 59 M N 3.089 122.776 119.600 0.144 0.000 2.364 59 M HA 0.413 4.894 4.480 0.002 0.000 0.334 59 M C 0.665 177.186 176.300 0.369 0.000 1.107 59 M CA -0.689 54.736 55.300 0.209 0.000 0.988 59 M CB 2.249 34.988 32.600 0.232 0.000 1.673 59 M HN 0.280 nan 8.290 nan 0.000 0.441 60 R N 1.047 121.728 120.500 0.302 0.000 2.540 60 R HA 0.607 4.948 4.340 0.002 0.000 0.287 60 R C -0.787 175.558 176.300 0.074 0.000 0.980 60 R CA -1.087 55.156 56.100 0.237 0.000 0.966 60 R CB 1.338 31.685 30.300 0.078 0.000 1.106 60 R HN 0.453 nan 8.270 nan 0.000 0.480 61 K N 0.739 120.971 120.400 -0.281 0.000 2.350 61 K HA 0.049 4.370 4.320 0.002 0.000 0.279 61 K C 0.011 176.437 176.600 -0.290 0.000 1.027 61 K CA 0.157 55.990 56.287 -0.757 0.000 0.969 61 K CB 0.863 32.846 32.500 -0.860 0.000 0.954 61 K HN 0.878 nan 8.250 nan 0.000 0.474 62 T N 0.365 114.802 114.554 -0.194 0.000 3.231 62 T HA 0.471 4.822 4.350 0.002 0.000 0.292 62 T C 0.478 175.243 174.700 0.107 0.000 1.001 62 T CA -0.065 62.032 62.100 -0.005 0.000 0.920 62 T CB 0.290 69.211 68.868 0.089 0.000 1.140 62 T HN 0.749 nan 8.240 nan 0.000 0.525 63 G N 0.799 109.604 108.800 0.008 0.000 2.356 63 G HA2 0.473 4.434 3.960 0.002 0.000 0.266 63 G HA3 0.473 4.434 3.960 0.002 0.000 0.266 63 G C -1.369 173.543 174.900 0.019 0.000 1.312 63 G CA -0.089 45.069 45.100 0.097 0.000 0.922 63 G HN 1.611 nan 8.290 nan 0.000 0.480 64 S N -0.171 115.596 115.700 0.112 0.000 2.757 64 S HA 0.420 4.891 4.470 0.002 0.000 0.318 64 S C -0.762 173.927 174.600 0.150 0.000 0.688 64 S CA 0.254 58.548 58.200 0.157 0.000 0.693 64 S CB 0.269 63.465 63.200 -0.008 0.000 0.951 64 S HN 1.512 nan 8.310 nan 0.000 0.564 65 D N 3.282 123.855 120.400 0.290 0.000 2.158 65 D HA 0.408 5.049 4.640 0.002 0.000 0.275 65 D C 1.816 178.137 176.300 0.036 0.000 1.170 65 D CA 0.417 54.529 54.000 0.188 0.000 1.007 65 D CB -0.825 40.206 40.800 0.386 0.000 1.144 65 D HN 0.716 nan 8.370 nan 0.000 0.509 66 G N -1.369 107.422 108.800 -0.016 0.000 2.422 66 G HA2 -0.028 3.933 3.960 0.002 0.000 0.218 66 G HA3 -0.028 3.933 3.960 0.002 0.000 0.218 66 G C 1.417 176.218 174.900 -0.166 0.000 1.140 66 G CA 0.985 46.032 45.100 -0.088 0.000 0.775 66 G HN 0.342 nan 8.290 nan 0.000 0.545 67 L N -1.939 119.100 121.223 -0.307 0.000 2.547 67 L HA 0.478 4.820 4.340 0.002 0.000 0.218 67 L C 0.565 177.077 176.870 -0.596 0.000 1.048 67 L CA -0.193 54.324 54.840 -0.538 0.000 0.859 67 L CB -0.245 41.297 42.059 -0.862 0.000 1.128 67 L HN -0.059 nan 8.230 nan 0.000 0.483 68 F N 0.069 119.956 119.950 -0.106 0.000 2.377 68 F HA 0.382 4.910 4.527 0.002 0.000 0.335 68 F C 1.151 176.774 175.800 -0.295 0.000 1.099 68 F CA -0.657 57.186 58.000 -0.262 0.000 1.072 68 F CB 0.277 38.955 39.000 -0.537 0.000 1.417 68 F HN -0.247 nan 8.300 nan 0.000 0.495 69 D N -2.190 118.113 120.400 -0.163 0.000 2.753 69 D HA 0.123 4.765 4.640 0.002 0.000 0.291 69 D C -1.243 174.892 176.300 -0.274 0.000 1.075 69 D CA 0.557 54.412 54.000 -0.242 0.000 0.946 69 D CB 0.162 40.779 40.800 -0.304 0.000 1.376 69 D HN 0.340 nan 8.370 nan 0.000 0.482 70 Y N -0.671 119.570 120.300 -0.098 0.000 2.611 70 Y HA -0.217 4.334 4.550 0.002 0.000 0.032 70 Y C -0.052 175.750 175.900 -0.164 0.000 1.807 70 Y CA -0.174 57.836 58.100 -0.150 0.000 1.343 70 Y CB -1.225 36.867 38.460 -0.615 0.000 1.994 70 Y HN 0.090 nan 8.280 nan 0.000 0.270 71 W N 3.216 124.577 121.300 0.102 0.000 2.804 71 W HA 0.774 5.436 4.660 0.002 0.000 0.352 71 W C -0.645 175.923 176.519 0.081 0.000 1.153 71 W CA -0.994 56.396 57.345 0.075 0.000 1.119 71 W CB 1.988 31.478 29.460 0.051 0.000 1.448 71 W HN 0.447 nan 8.180 nan 0.000 0.600 72 L N 1.046 122.439 121.223 0.283 0.000 2.434 72 L HA 0.782 5.123 4.340 0.002 0.000 0.260 72 L C -1.478 175.422 176.870 0.050 0.000 0.983 72 L CA -0.453 54.455 54.840 0.113 0.000 0.820 72 L CB 1.758 43.814 42.059 -0.005 0.000 1.361 72 L HN 0.331 nan 8.230 nan 0.000 0.410 73 A N 3.138 125.925 122.820 -0.054 0.000 2.385 73 A HA 0.681 5.002 4.320 0.002 0.000 0.290 73 A C -1.073 176.355 177.584 -0.261 0.000 1.094 73 A CA -0.453 51.515 52.037 -0.115 0.000 0.729 73 A CB 0.719 19.680 19.000 -0.065 0.000 1.194 73 A HN 0.721 nan 8.150 nan 0.000 0.442 74 E N 1.409 121.445 120.200 -0.275 0.000 2.046 74 E HA 0.419 4.770 4.350 0.002 0.000 0.279 74 E C -1.075 175.366 176.600 -0.265 0.000 0.989 74 E CA -0.300 55.927 56.400 -0.288 0.000 0.798 74 E CB 1.961 31.499 29.700 -0.270 0.000 1.086 74 E HN 0.413 nan 8.360 nan 0.000 0.399 75 V N 3.801 123.533 119.914 -0.304 0.000 2.709 75 V HA 0.335 4.457 4.120 0.002 0.000 0.308 75 V C -1.395 174.512 176.094 -0.313 0.000 1.062 75 V CA -0.795 61.268 62.300 -0.396 0.000 0.901 75 V CB 1.713 33.139 31.823 -0.662 0.000 1.003 75 V HN 0.542 nan 8.190 nan 0.000 0.425 76 K N 7.843 128.086 120.400 -0.262 0.000 2.419 76 K HA 0.433 4.754 4.320 0.002 0.000 0.244 76 K C -2.679 173.809 176.600 -0.187 0.000 1.045 76 K CA -1.566 54.604 56.287 -0.196 0.000 1.004 76 K CB 1.222 33.640 32.500 -0.136 0.000 1.376 76 K HN 0.539 nan 8.250 nan 0.000 0.460 77 P HA 0.118 nan 4.420 nan 0.000 0.271 77 P C -2.490 174.739 177.300 -0.117 0.000 1.220 77 P CA -1.215 61.826 63.100 -0.098 0.000 0.768 77 P CB 0.145 31.804 31.700 -0.067 0.000 0.848 78 P HA 0.005 nan 4.420 nan 0.000 0.271 78 P C -0.321 176.783 177.300 -0.325 0.000 1.216 78 P CA 0.107 62.967 63.100 -0.401 0.000 0.776 78 P CB 0.105 31.460 31.700 -0.575 0.000 0.881 79 Y N 0.567 120.868 120.300 0.002 0.000 4.916 79 Y HA -0.327 4.224 4.550 0.002 0.000 0.247 79 Y C 1.301 177.128 175.900 -0.123 0.000 0.962 79 Y CA 1.192 59.304 58.100 0.019 0.000 1.933 79 Y CB -2.908 35.608 38.460 0.093 0.000 1.451 79 Y HN 0.499 nan 8.280 nan 0.000 0.539 80 R N -1.310 119.090 120.500 -0.167 0.000 3.954 80 R HA -0.197 4.144 4.340 0.002 0.000 0.422 80 R C -0.214 175.844 176.300 -0.405 0.000 1.091 80 R CA 1.538 57.350 56.100 -0.481 0.000 1.168 80 R CB -1.408 28.251 30.300 -1.067 0.000 1.752 80 R HN 0.635 nan 8.270 nan 0.000 0.547 81 R N 0.741 121.239 120.500 -0.003 0.000 2.670 81 R HA 0.792 5.133 4.340 0.002 0.000 0.289 81 R C -0.808 175.671 176.300 0.298 0.000 0.965 81 R CA -1.049 55.195 56.100 0.240 0.000 0.899 81 R CB 1.996 32.569 30.300 0.455 0.000 1.173 81 R HN 0.061 nan 8.270 nan 0.000 0.456 82 L N 0.398 121.829 121.223 0.347 0.000 2.545 82 L HA 0.512 4.853 4.340 0.002 0.000 0.258 82 L C -1.395 175.724 176.870 0.414 0.000 0.942 82 L CA -0.566 54.497 54.840 0.371 0.000 0.855 82 L CB 2.328 44.550 42.059 0.273 0.000 1.374 82 L HN 0.580 nan 8.230 nan 0.000 0.411 83 R N 3.012 123.745 120.500 0.389 0.000 2.562 83 R HA 0.625 4.966 4.340 0.002 0.000 0.298 83 R C -1.754 174.706 176.300 0.268 0.000 0.961 83 R CA -0.561 55.657 56.100 0.196 0.000 0.881 83 R CB 1.964 32.178 30.300 -0.145 0.000 1.159 83 R HN 0.711 nan 8.270 nan 0.000 0.450 84 Y N -1.750 118.570 120.300 0.032 0.000 2.615 84 Y HA 0.836 5.387 4.550 0.002 0.000 0.341 84 Y C -0.505 175.273 175.900 -0.204 0.000 1.089 84 Y CA -1.234 56.778 58.100 -0.146 0.000 1.049 84 Y CB 1.617 39.960 38.460 -0.195 0.000 1.296 84 Y HN 0.657 nan 8.280 nan 0.000 0.470 85 G N 0.441 109.038 108.800 -0.340 0.000 2.684 85 G HA2 0.653 4.614 3.960 0.002 0.000 0.290 85 G HA3 0.653 4.614 3.960 0.002 0.000 0.290 85 G C -2.461 172.186 174.900 -0.422 0.000 1.425 85 G CA -1.102 43.886 45.100 -0.187 0.000 0.822 85 G HN 0.491 nan 8.290 nan 0.000 0.482 86 F N -0.425 119.645 119.950 0.199 0.000 2.532 86 F HA 0.557 5.085 4.527 0.002 0.000 0.321 86 F C 0.109 176.010 175.800 0.167 0.000 1.089 86 F CA -0.961 57.137 58.000 0.163 0.000 0.926 86 F CB 2.788 41.903 39.000 0.192 0.000 1.168 86 F HN 0.194 nan 8.300 nan 0.000 0.459 87 V N 4.634 124.703 119.914 0.259 0.000 2.250 87 V HA 0.292 4.414 4.120 0.002 0.000 0.268 87 V C -0.385 175.782 176.094 0.122 0.000 1.043 87 V CA -0.641 61.768 62.300 0.183 0.000 0.814 87 V CB 0.172 32.068 31.823 0.122 0.000 1.072 87 V HN 0.562 nan 8.190 nan 0.000 0.451 88 L N 2.941 124.231 121.223 0.112 0.000 2.265 88 L HA 0.719 5.060 4.340 0.002 0.000 0.288 88 L C 0.116 176.997 176.870 0.017 0.000 1.058 88 L CA -0.583 54.254 54.840 -0.006 0.000 0.809 88 L CB 0.456 42.460 42.059 -0.091 0.000 1.179 88 L HN 0.428 nan 8.230 nan 0.000 0.429 89 R N 3.567 124.079 120.500 0.019 0.000 2.343 89 R HA 0.674 5.015 4.340 0.002 0.000 0.320 89 R C -0.558 175.774 176.300 0.053 0.000 0.956 89 R CA -0.636 55.481 56.100 0.028 0.000 0.836 89 R CB 1.982 32.280 30.300 -0.004 0.000 1.151 89 R HN 0.803 nan 8.270 nan 0.000 0.450 90 A N 2.454 125.298 122.820 0.040 0.000 3.150 90 A HA 0.588 4.910 4.320 0.002 0.000 0.328 90 A C 0.818 178.430 177.584 0.046 0.000 1.104 90 A CA 0.054 52.127 52.037 0.059 0.000 0.937 90 A CB 0.025 19.048 19.000 0.039 0.000 1.073 90 A HN 1.031 nan 8.150 nan 0.000 0.497 91 G N 0.853 109.680 108.800 0.045 0.000 2.848 91 G HA2 -0.051 3.910 3.960 0.002 0.000 0.246 91 G HA3 -0.051 3.910 3.960 0.002 0.000 0.246 91 G C 1.183 176.088 174.900 0.008 0.000 1.374 91 G CA 0.246 45.362 45.100 0.027 0.000 0.982 91 G HN 1.439 nan 8.290 nan 0.000 0.563 92 G N 0.772 109.578 108.800 0.010 0.000 2.603 92 G HA2 0.384 4.345 3.960 0.002 0.000 0.214 92 G HA3 0.384 4.345 3.960 0.002 0.000 0.214 92 G C 0.658 175.566 174.900 0.014 0.000 1.140 92 G CA 1.288 46.391 45.100 0.006 0.000 0.800 92 G HN 0.899 nan 8.290 nan 0.000 0.533 93 E N 0.793 121.004 120.200 0.018 0.000 2.384 93 E HA 0.281 4.632 4.350 0.002 0.000 0.266 93 E C -0.412 176.211 176.600 0.038 0.000 1.012 93 E CA -0.150 56.267 56.400 0.028 0.000 0.901 93 E CB 0.413 30.122 29.700 0.015 0.000 0.967 93 E HN -0.064 nan 8.360 nan 0.000 0.435 94 K N 5.276 125.717 120.400 0.068 0.000 2.578 94 K HA 0.258 4.579 4.320 0.002 0.000 0.250 94 K C -1.716 174.958 176.600 0.123 0.000 0.955 94 K CA -0.739 55.598 56.287 0.084 0.000 0.825 94 K CB 0.800 33.351 32.500 0.084 0.000 1.151 94 K HN 0.413 nan 8.250 nan 0.000 0.432 95 L N 2.476 123.770 121.223 0.118 0.000 2.313 95 L HA 0.547 4.888 4.340 0.002 0.000 0.268 95 L C -0.377 176.652 176.870 0.266 0.000 1.010 95 L CA -0.868 54.073 54.840 0.168 0.000 0.814 95 L CB 2.022 44.150 42.059 0.115 0.000 1.304 95 L HN 0.286 nan 8.230 nan 0.000 0.441 96 V N 1.473 121.609 119.914 0.369 0.000 2.467 96 V HA 0.184 4.306 4.120 0.002 0.000 0.260 96 V C -0.934 175.435 176.094 0.458 0.000 0.963 96 V CA -0.722 61.799 62.300 0.369 0.000 0.856 96 V CB 0.399 32.396 31.823 0.290 0.000 1.087 96 V HN 0.521 nan 8.190 nan 0.000 0.467 97 Y N 3.763 124.275 120.300 0.353 0.000 2.717 97 Y HA 0.424 4.975 4.550 0.002 0.000 0.330 97 Y C 0.792 176.820 175.900 0.215 0.000 1.217 97 Y CA 0.711 58.871 58.100 0.099 0.000 1.506 97 Y CB 0.687 39.292 38.460 0.240 0.000 1.268 97 Y HN 0.722 nan 8.280 nan 0.000 0.561 98 T N 1.067 115.394 114.554 -0.378 0.000 2.841 98 T HA 0.242 4.593 4.350 0.002 0.000 0.296 98 T C 0.627 174.577 174.700 -1.251 0.000 1.166 98 T CA -0.451 61.332 62.100 -0.529 0.000 1.007 98 T CB 1.423 70.119 68.868 -0.287 0.000 1.253 98 T HN 0.693 nan 8.240 nan 0.000 0.511 99 E N 0.090 119.150 120.200 -1.901 0.000 2.209 99 E HA -0.149 4.202 4.350 0.002 0.000 0.196 99 E C 1.511 177.675 176.600 -0.726 0.000 0.993 99 E CA 1.061 56.447 56.400 -1.690 0.000 0.819 99 E CB 0.031 28.962 29.700 -1.282 0.000 0.745 99 E HN 0.471 nan 8.360 nan 0.000 0.477 100 K N -0.565 119.526 120.400 -0.514 0.000 2.186 100 K HA 0.179 4.500 4.320 0.002 0.000 0.202 100 K C 0.418 176.914 176.600 -0.173 0.000 1.052 100 K CA 0.867 57.008 56.287 -0.242 0.000 0.965 100 K CB 0.835 33.281 32.500 -0.090 0.000 0.746 100 K HN 0.277 nan 8.250 nan 0.000 0.457 101 G N -1.850 106.817 108.800 -0.222 0.000 2.368 101 G HA2 0.149 4.110 3.960 0.002 0.000 0.269 101 G HA3 0.149 4.110 3.960 0.002 0.000 0.269 101 G C -1.493 173.207 174.900 -0.333 0.000 1.291 101 G CA -1.036 43.898 45.100 -0.277 0.000 0.903 101 G HN -0.065 nan 8.290 nan 0.000 0.483 102 F N -0.086 119.760 119.950 -0.172 0.000 2.399 102 F HA 0.833 5.362 4.527 0.002 0.000 0.328 102 F C -0.250 175.241 175.800 -0.515 0.000 1.084 102 F CA -0.182 57.742 58.000 -0.126 0.000 1.053 102 F CB 1.778 40.724 39.000 -0.090 0.000 1.209 102 F HN 0.372 nan 8.300 nan 0.000 0.502 103 Y N -0.642 119.720 120.300 0.103 0.000 2.442 103 Y HA 0.213 4.764 4.550 0.002 0.000 0.330 103 Y C 0.301 176.181 175.900 -0.033 0.000 1.100 103 Y CA -0.967 57.105 58.100 -0.046 0.000 1.034 103 Y CB 1.173 39.596 38.460 -0.061 0.000 1.285 103 Y HN 0.575 nan 8.280 nan 0.000 0.440 104 H N -0.346 118.842 119.070 0.197 0.000 2.543 104 H HA -0.007 4.550 4.556 0.002 0.000 0.286 104 H C 0.273 175.682 175.328 0.136 0.000 1.037 104 H CA 1.117 57.244 56.048 0.133 0.000 1.250 104 H CB 0.446 30.258 29.762 0.083 0.000 1.373 104 H HN 0.411 nan 8.280 nan 0.000 0.580 105 E N -0.502 119.850 120.200 0.253 0.000 2.433 105 E HA 0.561 4.912 4.350 0.002 0.000 0.278 105 E C -1.228 175.442 176.600 0.115 0.000 0.976 105 E CA -0.906 55.597 56.400 0.172 0.000 0.793 105 E CB 1.205 30.988 29.700 0.138 0.000 1.311 105 E HN 0.088 nan 8.360 nan 0.000 0.460 106 A N 3.319 126.206 122.820 0.112 0.000 2.350 106 A HA 0.508 4.829 4.320 0.002 0.000 0.293 106 A C -2.203 175.381 177.584 0.000 0.000 1.231 106 A CA -1.161 50.929 52.037 0.089 0.000 0.883 106 A CB -0.512 18.597 19.000 0.181 0.000 1.133 106 A HN 0.325 nan 8.150 nan 0.000 0.533 107 P HA 0.110 nan 4.420 nan 0.000 0.268 107 P C 0.653 177.884 177.300 -0.115 0.000 1.204 107 P CA 0.219 62.949 63.100 -0.616 0.000 0.768 107 P CB 1.270 31.847 31.700 -1.873 0.000 0.842 108 S N 1.303 117.052 115.700 0.081 0.000 2.604 108 S HA -0.003 4.468 4.470 0.002 0.000 0.235 108 S C 1.099 175.914 174.600 0.358 0.000 1.043 108 S CA 0.295 58.712 58.200 0.362 0.000 0.997 108 S CB -0.421 62.976 63.200 0.328 0.000 0.956 108 S HN 0.453 nan 8.310 nan 0.000 0.535 109 D N 0.725 121.298 120.400 0.288 0.000 2.224 109 D HA 0.059 4.700 4.640 0.002 0.000 0.205 109 D C 0.451 177.009 176.300 0.430 0.000 0.965 109 D CA 0.853 55.059 54.000 0.342 0.000 0.852 109 D CB -0.060 40.889 40.800 0.248 0.000 0.947 109 D HN 0.296 nan 8.370 nan 0.000 0.494 110 D N -2.137 118.539 120.400 0.460 0.000 2.645 110 D HA 0.233 4.874 4.640 0.002 0.000 0.228 110 D C 0.637 177.006 176.300 0.115 0.000 1.148 110 D CA -0.371 53.787 54.000 0.263 0.000 0.860 110 D CB 2.113 42.826 40.800 -0.144 0.000 1.548 110 D HN -0.047 nan 8.370 nan 0.000 0.460 111 T N -0.528 113.965 114.554 -0.102 0.000 3.009 111 T HA 0.158 4.510 4.350 0.002 0.000 0.258 111 T C 1.847 176.304 174.700 -0.404 0.000 1.063 111 T CA 0.659 62.452 62.100 -0.510 0.000 1.139 111 T CB -0.130 68.366 68.868 -0.620 0.000 0.890 111 T HN 0.356 nan 8.240 nan 0.000 0.471 112 A N 0.600 123.211 122.820 -0.349 0.000 2.204 112 A HA -0.083 4.238 4.320 0.002 0.000 0.220 112 A C 1.884 179.181 177.584 -0.477 0.000 1.165 112 A CA 1.111 52.918 52.037 -0.384 0.000 0.671 112 A CB -1.173 17.601 19.000 -0.377 0.000 0.792 112 A HN 0.591 nan 8.150 nan 0.000 0.473 113 Y N -1.456 118.526 120.300 -0.530 0.000 2.163 113 Y HA -0.062 4.490 4.550 0.002 0.000 0.288 113 Y C 0.971 176.400 175.900 -0.785 0.000 1.136 113 Y CA 0.954 58.619 58.100 -0.725 0.000 1.147 113 Y CB -0.622 37.164 38.460 -1.124 0.000 0.987 113 Y HN 0.386 nan 8.280 nan 0.000 0.509 114 Y N -1.370 118.717 120.300 -0.354 0.000 2.334 114 Y HA 0.284 4.836 4.550 0.002 0.000 0.325 114 Y C 0.132 175.699 175.900 -0.556 0.000 1.308 114 Y CA -1.938 55.867 58.100 -0.493 0.000 1.389 114 Y CB -0.130 38.066 38.460 -0.440 0.000 1.328 114 Y HN -0.243 nan 8.280 nan 0.000 0.532 115 F N 0.004 119.719 119.950 -0.392 0.000 2.480 115 F HA 0.304 4.832 4.527 0.002 0.000 0.319 115 F C 0.542 176.001 175.800 -0.570 0.000 1.230 115 F CA -0.108 57.558 58.000 -0.557 0.000 1.285 115 F CB 0.343 38.802 39.000 -0.901 0.000 1.208 115 F HN 0.402 nan 8.300 nan 0.000 0.579 116 C N 2.796 122.045 119.300 -0.085 0.000 2.782 116 C HA 0.563 5.024 4.460 0.002 0.000 0.328 116 C C -1.334 173.847 174.990 0.318 0.000 1.145 116 C CA -1.071 58.004 59.018 0.095 0.000 1.358 116 C CB 0.043 27.808 27.740 0.043 0.000 1.841 116 C HN 0.653 nan 8.230 nan 0.000 0.477 117 F N 7.926 128.078 119.950 0.337 0.000 2.307 117 F HA 0.477 5.005 4.527 0.002 0.000 0.369 117 F C -1.681 174.275 175.800 0.260 0.000 1.076 117 F CA -2.247 55.941 58.000 0.313 0.000 1.149 117 F CB 1.073 40.257 39.000 0.307 0.000 1.410 117 F HN 0.476 nan 8.300 nan 0.000 0.481 118 P HA -0.224 nan 4.420 nan 0.000 0.210 118 P C -0.526 177.099 177.300 0.541 0.000 1.151 118 P CA 1.811 65.124 63.100 0.356 0.000 0.949 118 P CB 0.172 32.015 31.700 0.239 0.000 0.786 119 F N -2.378 117.784 119.950 0.354 0.000 2.588 119 F HA 0.409 4.937 4.527 0.002 0.000 0.314 119 F C -0.957 175.039 175.800 0.326 0.000 1.134 119 F CA -1.023 57.143 58.000 0.277 0.000 0.961 119 F CB 1.244 40.330 39.000 0.143 0.000 1.239 119 F HN -0.302 nan 8.300 nan 0.000 0.448 120 L N 6.789 127.950 121.223 -0.102 0.000 2.385 120 L HA 0.287 4.628 4.340 0.002 0.000 0.281 120 L C -0.750 176.087 176.870 -0.054 0.000 1.106 120 L CA 0.125 54.996 54.840 0.052 0.000 0.856 120 L CB -0.268 41.673 42.059 -0.196 0.000 1.186 120 L HN 0.504 nan 8.230 nan 0.000 0.453 121 H N 4.874 124.134 119.070 0.316 0.000 2.505 121 H HA 0.177 4.734 4.556 0.002 0.000 0.338 121 H C 0.374 175.820 175.328 0.195 0.000 1.057 121 H CA -0.570 55.650 56.048 0.286 0.000 1.202 121 H CB 1.909 31.845 29.762 0.290 0.000 1.466 121 H HN 0.640 nan 8.280 nan 0.000 0.499 122 R N 2.471 123.124 120.500 0.256 0.000 2.083 122 R HA -0.119 4.223 4.340 0.002 0.000 0.237 122 R C 1.382 177.780 176.300 0.164 0.000 1.137 122 R CA 1.625 57.828 56.100 0.170 0.000 0.951 122 R CB -0.339 30.038 30.300 0.129 0.000 0.851 122 R HN 0.380 nan 8.270 nan 0.000 0.434 123 V N 1.723 121.744 119.914 0.178 0.000 2.568 123 V HA -0.198 3.923 4.120 0.002 0.000 0.253 123 V C 0.711 176.878 176.094 0.121 0.000 1.072 123 V CA 2.261 64.635 62.300 0.125 0.000 1.084 123 V CB -0.273 31.611 31.823 0.101 0.000 0.676 123 V HN 0.428 nan 8.190 nan 0.000 0.469 124 D N -0.740 119.767 120.400 0.179 0.000 2.349 124 D HA 0.152 4.793 4.640 0.002 0.000 0.214 124 D C 0.511 176.932 176.300 0.201 0.000 1.063 124 D CA -0.166 53.939 54.000 0.175 0.000 0.847 124 D CB 0.184 41.105 40.800 0.202 0.000 0.933 124 D HN 0.338 nan 8.370 nan 0.000 0.513 125 L N 1.138 122.474 121.223 0.188 0.000 2.453 125 L HA 0.112 4.454 4.340 0.002 0.000 0.272 125 L C -0.353 176.609 176.870 0.155 0.000 1.182 125 L CA -0.168 54.782 54.840 0.183 0.000 0.858 125 L CB 0.224 42.360 42.059 0.129 0.000 1.120 125 L HN -0.148 nan 8.230 nan 0.000 0.474 126 F N 5.111 125.082 119.950 0.035 0.000 2.438 126 F HA 0.314 4.842 4.527 0.002 0.000 0.360 126 F C -0.065 175.704 175.800 -0.052 0.000 1.118 126 F CA 0.014 58.008 58.000 -0.010 0.000 1.164 126 F CB 0.040 39.016 39.000 -0.042 0.000 1.131 126 F HN 0.481 nan 8.300 nan 0.000 0.527 127 Q N 6.117 125.693 119.800 -0.374 0.000 2.397 127 Q HA 0.547 4.888 4.340 0.002 0.000 0.260 127 Q C -0.740 175.053 176.000 -0.344 0.000 1.002 127 Q CA -0.867 54.789 55.803 -0.246 0.000 0.716 127 Q CB 1.791 30.461 28.738 -0.114 0.000 1.258 127 Q HN 0.789 nan 8.270 nan 0.000 0.477 128 A N 3.401 126.054 122.820 -0.279 0.000 2.286 128 A HA 0.702 5.023 4.320 0.002 0.000 0.286 128 A C -2.322 175.199 177.584 -0.105 0.000 1.097 128 A CA -1.424 50.493 52.037 -0.200 0.000 0.821 128 A CB 0.028 18.989 19.000 -0.065 0.000 1.076 128 A HN 0.378 nan 8.150 nan 0.000 0.490 129 P HA 0.067 nan 4.420 nan 0.000 0.263 129 P C -0.069 177.126 177.300 -0.174 0.000 1.195 129 P CA 0.401 63.438 63.100 -0.104 0.000 0.762 129 P CB 0.501 32.094 31.700 -0.179 0.000 0.799 130 D N 3.305 123.692 120.400 -0.021 0.000 2.263 130 D HA -0.153 4.488 4.640 0.002 0.000 0.208 130 D C 1.334 177.663 176.300 0.048 0.000 0.971 130 D CA 0.789 54.794 54.000 0.009 0.000 0.867 130 D CB -0.130 40.704 40.800 0.057 0.000 0.929 130 D HN 0.549 nan 8.370 nan 0.000 0.492 131 W N 0.564 121.883 121.300 0.032 0.000 2.418 131 W HA -0.075 4.586 4.660 0.002 0.000 0.292 131 W C 1.667 178.181 176.519 -0.009 0.000 1.213 131 W CA 1.071 58.418 57.345 0.004 0.000 1.283 131 W CB -1.187 28.271 29.460 -0.003 0.000 1.119 131 W HN -0.017 nan 8.180 nan 0.000 0.542 132 V N 0.899 120.410 119.914 -0.672 0.000 2.867 132 V HA -0.159 3.962 4.120 0.002 0.000 0.260 132 V C 2.122 178.119 176.094 -0.163 0.000 1.099 132 V CA 1.766 63.699 62.300 -0.611 0.000 1.122 132 V CB -0.803 30.436 31.823 -0.972 0.000 0.708 132 V HN 0.115 nan 8.190 nan 0.000 0.490 133 K N -0.019 120.325 120.400 -0.094 0.000 2.365 133 K HA -0.042 4.280 4.320 0.002 0.000 0.199 133 K C 1.231 177.831 176.600 -0.000 0.000 1.045 133 K CA 1.284 57.557 56.287 -0.024 0.000 0.962 133 K CB -0.043 32.450 32.500 -0.011 0.000 0.759 133 K HN 0.520 nan 8.250 nan 0.000 0.469 134 D N -0.097 120.313 120.400 0.017 0.000 2.423 134 D HA -0.039 4.602 4.640 0.002 0.000 0.208 134 D C 0.881 177.172 176.300 -0.015 0.000 1.068 134 D CA 0.418 54.426 54.000 0.014 0.000 0.860 134 D CB 0.403 41.223 40.800 0.034 0.000 0.992 134 D HN 0.170 nan 8.370 nan 0.000 0.504 135 T N -0.986 113.547 114.554 -0.034 0.000 2.816 135 T HA 0.420 4.771 4.350 0.002 0.000 0.282 135 T C 0.101 174.686 174.700 -0.192 0.000 0.993 135 T CA -0.463 61.545 62.100 -0.154 0.000 0.994 135 T CB 1.574 70.263 68.868 -0.299 0.000 1.025 135 T HN -0.241 nan 8.240 nan 0.000 0.529 136 V N 2.273 122.037 119.914 -0.250 0.000 2.409 136 V HA 0.358 4.479 4.120 0.002 0.000 0.290 136 V C -0.764 175.238 176.094 -0.152 0.000 1.017 136 V CA -1.158 61.063 62.300 -0.132 0.000 0.841 136 V CB 0.830 32.619 31.823 -0.058 0.000 1.003 136 V HN 0.951 nan 8.190 nan 0.000 0.426 137 W N 3.490 124.807 121.300 0.030 0.000 2.184 137 W HA 0.525 5.186 4.660 0.002 0.000 0.338 137 W C -0.384 176.243 176.519 0.181 0.000 1.257 137 W CA -0.065 57.353 57.345 0.121 0.000 1.243 137 W CB 0.577 30.119 29.460 0.137 0.000 1.122 137 W HN 0.575 nan 8.180 nan 0.000 0.585 138 Y N 2.606 123.122 120.300 0.360 0.000 2.331 138 Y HA 0.179 4.731 4.550 0.002 0.000 0.326 138 Y C -0.494 175.563 175.900 0.262 0.000 1.020 138 Y CA -1.231 57.011 58.100 0.236 0.000 1.136 138 Y CB 1.083 39.622 38.460 0.132 0.000 1.157 138 Y HN 0.437 nan 8.280 nan 0.000 0.444 139 Q N 8.564 128.382 119.800 0.030 0.000 2.368 139 Q HA 0.455 4.797 4.340 0.002 0.000 0.256 139 Q C -0.988 174.929 176.000 -0.138 0.000 0.980 139 Q CA -0.685 55.135 55.803 0.029 0.000 0.887 139 Q CB 0.885 29.751 28.738 0.212 0.000 1.221 139 Q HN 0.826 nan 8.270 nan 0.000 0.458 140 I N 1.242 121.662 120.570 -0.251 0.000 2.498 140 I HA 0.455 4.626 4.170 0.002 0.000 0.301 140 I C -1.226 174.718 176.117 -0.288 0.000 0.984 140 I CA -0.830 60.206 61.300 -0.441 0.000 1.204 140 I CB 1.255 38.798 38.000 -0.761 0.000 1.362 140 I HN 0.626 nan 8.210 nan 0.000 0.471 141 F N 8.600 128.238 119.950 -0.521 0.000 2.334 141 F HA 0.508 5.036 4.527 0.002 0.000 0.343 141 F C -1.971 173.627 175.800 -0.336 0.000 1.136 141 F CA -3.101 54.719 58.000 -0.300 0.000 1.237 141 F CB -0.194 38.774 39.000 -0.053 0.000 1.525 141 F HN 0.331 nan 8.300 nan 0.000 0.528 142 P HA -0.326 nan 4.420 nan 0.000 0.230 142 P C 1.363 178.440 177.300 -0.372 0.000 1.124 142 P CA 1.749 64.630 63.100 -0.364 0.000 0.985 142 P CB 0.149 31.388 31.700 -0.769 0.000 0.774 143 E N -0.964 119.093 120.200 -0.239 0.000 2.533 143 E HA -0.149 4.202 4.350 0.002 0.000 0.203 143 E C 0.535 176.976 176.600 -0.264 0.000 1.101 143 E CA 0.676 56.988 56.400 -0.147 0.000 0.894 143 E CB -0.068 29.670 29.700 0.064 0.000 0.843 143 E HN 0.266 nan 8.360 nan 0.000 0.552 144 R N -1.465 118.818 120.500 -0.362 0.000 2.493 144 R HA 0.069 4.411 4.340 0.002 0.000 0.404 144 R C 0.565 176.685 176.300 -0.300 0.000 0.834 144 R CA -0.144 55.748 56.100 -0.348 0.000 1.056 144 R CB -0.691 29.330 30.300 -0.466 0.000 1.620 144 R HN 0.002 nan 8.270 nan 0.000 0.570 145 F N 1.327 121.036 119.950 -0.403 0.000 2.394 145 F HA 0.591 5.119 4.527 0.002 0.000 0.269 145 F C -0.133 175.630 175.800 -0.063 0.000 1.012 145 F CA 0.150 57.940 58.000 -0.351 0.000 1.138 145 F CB 0.398 39.215 39.000 -0.305 0.000 1.140 145 F HN -0.040 nan 8.300 nan 0.000 0.623 146 A N 0.721 123.467 122.820 -0.124 0.000 2.437 146 A HA 0.386 4.707 4.320 0.002 0.000 0.293 146 A C -1.246 176.311 177.584 -0.044 0.000 1.038 146 A CA -0.616 51.314 52.037 -0.179 0.000 0.708 146 A CB 0.364 18.995 19.000 -0.614 0.000 1.251 146 A HN 0.397 nan 8.150 nan 0.000 0.409 147 N N 1.408 120.105 118.700 -0.006 0.000 2.458 147 N HA 0.507 5.248 4.740 0.002 0.000 0.270 147 N C 0.512 176.029 175.510 0.012 0.000 1.102 147 N CA 0.528 53.585 53.050 0.012 0.000 0.967 147 N CB 0.789 39.293 38.487 0.029 0.000 1.078 147 N HN 0.824 nan 8.380 nan 0.000 0.471 148 G N 1.678 110.487 108.800 0.015 0.000 3.075 148 G HA2 0.097 4.059 3.960 0.002 0.000 0.253 148 G HA3 0.097 4.059 3.960 0.002 0.000 0.253 148 G C -0.612 174.298 174.900 0.017 0.000 1.353 148 G CA -0.863 44.245 45.100 0.013 0.000 1.051 148 G HN 0.808 nan 8.290 nan 0.000 0.553 149 N N 0.877 119.588 118.700 0.017 0.000 1.865 149 N HA -0.041 4.700 4.740 0.002 0.000 0.287 149 N C -2.022 173.502 175.510 0.023 0.000 1.348 149 N CA -0.411 52.651 53.050 0.020 0.000 0.968 149 N CB -0.189 38.316 38.487 0.030 0.000 1.358 149 N HN 0.023 nan 8.380 nan 0.000 0.478 150 P HA -0.032 nan 4.420 nan 0.000 0.221 150 P C -0.739 176.560 177.300 -0.000 0.000 1.287 150 P CA 0.421 63.525 63.100 0.005 0.000 1.317 150 P CB -0.184 31.515 31.700 -0.001 0.000 1.721 151 A N 2.978 125.804 122.820 0.009 0.000 2.793 151 A HA 0.346 4.667 4.320 0.002 0.000 0.301 151 A C 0.564 178.123 177.584 -0.041 0.000 1.172 151 A CA -0.500 51.542 52.037 0.008 0.000 0.973 151 A CB -0.725 18.309 19.000 0.056 0.000 1.164 151 A HN 0.504 nan 8.150 nan 0.000 0.542 152 I N -2.738 117.777 120.570 -0.093 0.000 3.502 152 I HA 0.626 4.797 4.170 0.002 0.000 0.302 152 I C 0.246 176.123 176.117 -0.399 0.000 1.170 152 I CA -0.547 60.628 61.300 -0.207 0.000 0.953 152 I CB 1.026 38.979 38.000 -0.078 0.000 1.475 152 I HN 0.052 nan 8.210 nan 0.000 0.657 153 S N 1.727 117.121 115.700 -0.510 0.000 2.565 153 S HA 0.366 4.837 4.470 0.002 0.000 0.274 153 S C -2.300 172.177 174.600 -0.205 0.000 1.309 153 S CA -1.054 56.848 58.200 -0.498 0.000 1.043 153 S CB 0.108 62.889 63.200 -0.697 0.000 0.939 153 S HN 0.617 nan 8.310 nan 0.000 0.504 154 P HA 0.363 nan 4.420 nan 0.000 0.264 154 P C -0.319 176.970 177.300 -0.019 0.000 1.537 154 P CA 0.182 63.245 63.100 -0.063 0.000 1.189 154 P CB -0.480 31.192 31.700 -0.047 0.000 1.687 155 K N 0.695 121.084 120.400 -0.018 0.000 2.711 155 K HA 0.580 4.901 4.320 0.002 0.000 0.294 155 K C 0.132 176.679 176.600 -0.088 0.000 1.037 155 K CA -0.244 56.031 56.287 -0.020 0.000 0.858 155 K CB -0.223 32.313 32.500 0.060 0.000 1.521 155 K HN 0.428 nan 8.250 nan 0.000 0.386 156 G N 0.589 109.291 108.800 -0.163 0.000 2.938 156 G HA2 0.386 4.347 3.960 0.002 0.000 0.324 156 G HA3 0.386 4.347 3.960 0.002 0.000 0.324 156 G C 0.809 175.595 174.900 -0.190 0.000 0.220 156 G CA 1.113 46.056 45.100 -0.261 0.000 1.222 156 G HN 2.086 nan 8.290 nan 0.000 0.274 157 A N 4.492 127.280 122.820 -0.053 0.000 2.262 157 A HA 0.564 4.885 4.320 0.002 0.000 0.275 157 A C 1.448 179.145 177.584 0.188 0.000 1.402 157 A CA 0.034 52.098 52.037 0.045 0.000 0.817 157 A CB 0.206 19.232 19.000 0.044 0.000 1.271 157 A HN 0.829 nan 8.150 nan 0.000 0.520 158 R N -0.163 120.456 120.500 0.199 0.000 2.919 158 R HA 0.148 4.490 4.340 0.002 0.000 0.284 158 R C -1.952 174.522 176.300 0.291 0.000 1.104 158 R CA -0.857 55.395 56.100 0.253 0.000 1.207 158 R CB -1.170 29.201 30.300 0.118 0.000 1.162 158 R HN 0.476 nan 8.270 nan 0.000 0.561 159 P HA -0.239 nan 4.420 nan 0.000 0.280 159 P C -0.241 177.155 177.300 0.160 0.000 1.279 159 P CA 1.110 64.262 63.100 0.087 0.000 0.866 159 P CB 0.140 31.828 31.700 -0.020 0.000 0.770 160 W N 0.250 121.627 121.300 0.128 0.000 3.229 160 W HA 0.659 5.321 4.660 0.002 0.000 0.594 160 W C 0.982 177.535 176.519 0.057 0.000 1.525 160 W CA -0.297 57.113 57.345 0.108 0.000 0.876 160 W CB -0.444 29.099 29.460 0.139 0.000 3.046 160 W HN 0.666 nan 8.180 nan 0.000 0.703 161 G N 0.167 108.997 108.800 0.049 0.000 2.690 161 G HA2 0.443 4.404 3.960 0.002 0.000 0.239 161 G HA3 0.443 4.404 3.960 0.002 0.000 0.239 161 G C 1.302 176.215 174.900 0.021 0.000 1.233 161 G CA 0.991 46.110 45.100 0.031 0.000 0.847 161 G HN 1.974 nan 8.290 nan 0.000 0.588 162 S N -0.440 115.268 115.700 0.013 0.000 2.423 162 S HA 0.305 4.776 4.470 0.002 0.000 0.238 162 S C 1.173 175.775 174.600 0.004 0.000 1.028 162 S CA 2.456 60.658 58.200 0.004 0.000 1.000 162 S CB -0.430 62.773 63.200 0.004 0.000 0.797 162 S HN 1.508 nan 8.310 nan 0.000 0.487 163 E N -2.471 117.736 120.200 0.012 0.000 2.366 163 E HA 0.533 4.884 4.350 0.002 0.000 0.278 163 E C -0.097 176.518 176.600 0.026 0.000 0.923 163 E CA 0.545 56.954 56.400 0.015 0.000 0.761 163 E CB -0.104 29.604 29.700 0.013 0.000 1.231 163 E HN 1.363 nan 8.360 nan 0.000 0.443 164 D N -0.945 119.475 120.400 0.032 0.000 2.703 164 D HA -0.098 4.543 4.640 0.002 0.000 0.185 164 D C -1.008 175.335 176.300 0.071 0.000 0.893 164 D CA 0.537 54.564 54.000 0.045 0.000 0.978 164 D CB -2.708 38.116 40.800 0.040 0.000 1.029 164 D HN 0.721 nan 8.370 nan 0.000 0.468 165 P HA 0.525 nan 4.420 nan 0.000 0.329 165 P C 0.423 177.818 177.300 0.158 0.000 1.319 165 P CA 1.415 64.605 63.100 0.150 0.000 0.742 165 P CB -0.335 31.418 31.700 0.088 0.000 1.564 166 T N -2.133 112.565 114.554 0.240 0.000 3.177 166 T HA -0.061 4.290 4.350 0.002 0.000 0.439 166 T C -2.219 172.591 174.700 0.185 0.000 0.771 166 T CA 0.102 62.333 62.100 0.219 0.000 2.254 166 T CB -2.169 66.753 68.868 0.091 0.000 1.667 166 T HN 0.438 nan 8.240 nan 0.000 0.619 167 P HA 0.337 nan 4.420 nan 0.000 0.257 167 P C 0.116 177.439 177.300 0.039 0.000 1.737 167 P CA -0.246 62.903 63.100 0.082 0.000 1.130 167 P CB -0.187 31.538 31.700 0.042 0.000 1.572 168 T N -2.343 112.251 114.554 0.067 0.000 3.970 168 T HA -0.138 4.213 4.350 0.002 0.000 0.361 168 T C 0.002 174.625 174.700 -0.127 0.000 0.758 168 T CA 1.231 63.349 62.100 0.030 0.000 1.940 168 T CB -2.576 66.320 68.868 0.046 0.000 1.821 168 T HN 0.533 nan 8.240 nan 0.000 0.818 169 S N -0.438 115.158 115.700 -0.174 0.000 2.556 169 S HA 0.770 5.241 4.470 0.002 0.000 0.271 169 S C -0.333 174.048 174.600 -0.366 0.000 1.135 169 S CA -1.166 56.773 58.200 -0.434 0.000 0.858 169 S CB 0.955 63.979 63.200 -0.293 0.000 1.114 169 S HN 0.268 nan 8.310 nan 0.000 0.468 170 F N 2.282 122.230 119.950 -0.003 0.000 2.459 170 F HA 0.413 4.942 4.527 0.002 0.000 0.346 170 F C 0.666 176.414 175.800 -0.088 0.000 1.128 170 F CA -0.305 57.720 58.000 0.041 0.000 1.268 170 F CB 0.112 39.145 39.000 0.055 0.000 1.161 170 F HN 0.556 nan 8.300 nan 0.000 0.583 171 F N 0.223 120.260 119.950 0.144 0.000 2.728 171 F HA 0.334 4.863 4.527 0.002 0.000 0.314 171 F C 1.577 177.407 175.800 0.050 0.000 1.094 171 F CA 0.467 58.504 58.000 0.061 0.000 1.217 171 F CB 0.848 39.846 39.000 -0.004 0.000 1.056 171 F HN 0.730 nan 8.300 nan 0.000 0.577 172 G N -0.074 108.857 108.800 0.218 0.000 2.253 172 G HA2 -0.183 3.778 3.960 0.002 0.000 0.209 172 G HA3 -0.183 3.778 3.960 0.002 0.000 0.209 172 G C 0.906 175.859 174.900 0.089 0.000 0.997 172 G CA -0.374 44.796 45.100 0.118 0.000 0.640 172 G HN 0.646 nan 8.290 nan 0.000 0.496 173 G N 0.661 109.505 108.800 0.073 0.000 2.707 173 G HA2 0.480 4.442 3.960 0.002 0.000 0.231 173 G HA3 0.480 4.442 3.960 0.002 0.000 0.231 173 G C 0.066 174.919 174.900 -0.080 0.000 1.246 173 G CA 1.451 46.536 45.100 -0.023 0.000 0.852 173 G HN 1.515 nan 8.290 nan 0.000 0.584 174 D N -0.879 119.435 120.400 -0.144 0.000 2.738 174 D HA 0.165 4.806 4.640 0.002 0.000 0.308 174 D C 0.632 176.834 176.300 -0.162 0.000 1.311 174 D CA -0.929 52.959 54.000 -0.187 0.000 0.799 174 D CB 0.231 41.050 40.800 0.032 0.000 1.332 174 D HN 0.153 nan 8.370 nan 0.000 0.441 175 L N -0.303 120.866 121.223 -0.090 0.000 2.131 175 L HA -0.045 4.296 4.340 0.002 0.000 0.210 175 L C 2.174 179.061 176.870 0.029 0.000 1.092 175 L CA 1.590 56.415 54.840 -0.025 0.000 0.759 175 L CB -0.722 41.365 42.059 0.047 0.000 0.903 175 L HN 0.480 nan 8.230 nan 0.000 0.435 176 Q N -0.491 119.334 119.800 0.040 0.000 2.170 176 Q HA -0.127 4.214 4.340 0.002 0.000 0.203 176 Q C 2.151 178.182 176.000 0.051 0.000 0.976 176 Q CA 1.460 57.289 55.803 0.045 0.000 0.858 176 Q CB -0.589 28.173 28.738 0.039 0.000 0.907 176 Q HN 0.549 nan 8.270 nan 0.000 0.433 177 G N 0.666 109.498 108.800 0.054 0.000 2.480 177 G HA2 -0.257 3.704 3.960 0.002 0.000 0.216 177 G HA3 -0.257 3.704 3.960 0.002 0.000 0.216 177 G C 1.550 176.562 174.900 0.187 0.000 1.200 177 G CA 0.980 46.130 45.100 0.084 0.000 0.782 177 G HN 0.371 nan 8.290 nan 0.000 0.554 178 I N 1.180 121.897 120.570 0.245 0.000 2.151 178 I HA -0.200 3.972 4.170 0.002 0.000 0.243 178 I C 2.613 178.855 176.117 0.208 0.000 1.080 178 I CA 1.037 62.542 61.300 0.340 0.000 1.339 178 I CB -0.241 37.876 38.000 0.195 0.000 1.039 178 I HN 0.171 nan 8.210 nan 0.000 0.409 179 I N 0.242 120.881 120.570 0.115 0.000 2.530 179 I HA -0.289 3.883 4.170 0.002 0.000 0.257 179 I C 1.741 177.881 176.117 0.038 0.000 1.179 179 I CA 1.124 62.462 61.300 0.064 0.000 1.440 179 I CB -0.620 37.405 38.000 0.042 0.000 1.087 179 I HN 0.295 nan 8.210 nan 0.000 0.440 180 D N -0.144 120.280 120.400 0.040 0.000 2.202 180 D HA -0.056 4.585 4.640 0.002 0.000 0.214 180 D C 1.734 177.933 176.300 -0.169 0.000 0.967 180 D CA 1.173 55.120 54.000 -0.087 0.000 0.871 180 D CB -0.308 40.398 40.800 -0.157 0.000 1.020 180 D HN 0.461 nan 8.370 nan 0.000 0.474 181 H N 0.571 119.528 119.070 -0.189 0.000 2.607 181 H HA 0.077 4.634 4.556 0.002 0.000 0.288 181 H C 1.471 176.839 175.328 0.067 0.000 1.058 181 H CA -0.298 55.617 56.048 -0.221 0.000 1.178 181 H CB 0.505 29.905 29.762 -0.603 0.000 1.340 181 H HN 0.008 nan 8.280 nan 0.000 0.591 182 L N 0.979 122.291 121.223 0.148 0.000 2.191 182 L HA -0.151 4.190 4.340 0.002 0.000 0.212 182 L C 1.607 178.532 176.870 0.091 0.000 1.103 182 L CA 1.461 56.378 54.840 0.129 0.000 0.769 182 L CB -0.088 42.008 42.059 0.062 0.000 0.908 182 L HN 0.144 nan 8.230 nan 0.000 0.438 183 D N -2.396 118.041 120.400 0.063 0.000 2.277 183 D HA -0.194 4.447 4.640 0.002 0.000 0.208 183 D C 1.823 178.183 176.300 0.100 0.000 0.962 183 D CA 0.646 54.672 54.000 0.043 0.000 0.865 183 D CB 0.040 40.840 40.800 0.001 0.000 0.939 183 D HN 0.429 nan 8.370 nan 0.000 0.510 184 Y N 1.509 121.832 120.300 0.039 0.000 2.114 184 Y HA -0.156 4.395 4.550 0.002 0.000 0.284 184 Y C 1.990 177.971 175.900 0.134 0.000 1.143 184 Y CA 1.448 59.621 58.100 0.122 0.000 1.135 184 Y CB -0.457 38.137 38.460 0.223 0.000 0.980 184 Y HN -0.112 nan 8.280 nan 0.000 0.499 185 L N 0.167 121.395 121.223 0.008 0.000 2.027 185 L HA -0.134 4.207 4.340 0.002 0.000 0.206 185 L C 2.813 179.585 176.870 -0.164 0.000 1.074 185 L CA 1.159 55.863 54.840 -0.227 0.000 0.745 185 L CB -1.217 40.737 42.059 -0.175 0.000 0.898 185 L HN 0.303 nan 8.230 nan 0.000 0.433 186 A N -0.458 122.322 122.820 -0.068 0.000 2.076 186 A HA -0.267 4.054 4.320 0.002 0.000 0.220 186 A C 2.122 179.670 177.584 -0.060 0.000 1.160 186 A CA 2.013 54.014 52.037 -0.059 0.000 0.653 186 A CB -0.558 18.425 19.000 -0.028 0.000 0.801 186 A HN 0.567 nan 8.150 nan 0.000 0.455 187 D N -0.495 119.873 120.400 -0.055 0.000 2.197 187 D HA -0.065 4.576 4.640 0.002 0.000 0.212 187 D C 1.979 178.239 176.300 -0.067 0.000 0.963 187 D CA 0.734 54.719 54.000 -0.025 0.000 0.864 187 D CB -0.152 40.672 40.800 0.039 0.000 1.009 187 D HN 0.390 nan 8.370 nan 0.000 0.479 188 L N 0.099 121.226 121.223 -0.159 0.000 2.021 188 L HA -0.171 4.170 4.340 0.002 0.000 0.215 188 L C 1.685 178.419 176.870 -0.228 0.000 1.074 188 L CA 2.250 56.905 54.840 -0.309 0.000 0.760 188 L CB -0.294 41.481 42.059 -0.473 0.000 0.889 188 L HN 0.518 nan 8.230 nan 0.000 0.433 189 G N -0.795 107.900 108.800 -0.174 0.000 2.183 189 G HA2 -0.197 3.764 3.960 0.002 0.000 0.168 189 G HA3 -0.197 3.764 3.960 0.002 0.000 0.168 189 G C 0.210 175.038 174.900 -0.120 0.000 1.008 189 G CA 0.004 45.027 45.100 -0.128 0.000 0.677 189 G HN 0.450 nan 8.290 nan 0.000 0.498 190 I N 0.021 120.510 120.570 -0.135 0.000 2.648 190 I HA 0.605 4.776 4.170 0.002 0.000 0.284 190 I C 0.931 176.971 176.117 -0.130 0.000 1.153 190 I CA 0.659 61.895 61.300 -0.106 0.000 1.426 190 I CB 1.058 39.017 38.000 -0.069 0.000 1.381 190 I HN 0.009 nan 8.210 nan 0.000 0.571 191 T N 2.817 117.264 114.554 -0.178 0.000 3.214 191 T HA 0.629 4.980 4.350 0.002 0.000 0.264 191 T C 0.411 174.907 174.700 -0.340 0.000 1.012 191 T CA -0.167 61.803 62.100 -0.217 0.000 0.901 191 T CB -0.449 68.303 68.868 -0.194 0.000 1.070 191 T HN 1.167 nan 8.240 nan 0.000 0.561 192 G N 1.771 110.375 108.800 -0.326 0.000 2.433 192 G HA2 0.463 4.424 3.960 0.002 0.000 0.306 192 G HA3 0.463 4.424 3.960 0.002 0.000 0.306 192 G C -1.461 173.473 174.900 0.056 0.000 1.627 192 G CA -1.114 43.754 45.100 -0.387 0.000 0.893 192 G HN 0.493 nan 8.290 nan 0.000 0.648 193 I N -0.179 120.561 120.570 0.284 0.000 2.474 193 I HA 0.837 5.008 4.170 0.002 0.000 0.294 193 I C -1.041 175.414 176.117 0.563 0.000 1.005 193 I CA -1.512 60.038 61.300 0.417 0.000 1.113 193 I CB 1.997 40.116 38.000 0.198 0.000 1.289 193 I HN 0.537 nan 8.210 nan 0.000 0.436 194 Y N 8.130 128.671 120.300 0.402 0.000 2.356 194 Y HA 0.718 5.269 4.550 0.002 0.000 0.334 194 Y C -1.431 174.513 175.900 0.072 0.000 0.958 194 Y CA -2.072 56.138 58.100 0.184 0.000 1.196 194 Y CB 1.188 39.723 38.460 0.125 0.000 1.137 194 Y HN 0.744 nan 8.280 nan 0.000 0.485 195 L N 4.074 125.171 121.223 -0.210 0.000 2.333 195 L HA 0.677 5.018 4.340 0.002 0.000 0.280 195 L C 0.120 176.713 176.870 -0.461 0.000 1.004 195 L CA -0.879 53.708 54.840 -0.421 0.000 0.820 195 L CB 1.606 43.521 42.059 -0.241 0.000 1.247 195 L HN 0.505 nan 8.230 nan 0.000 0.416 196 T N 3.396 117.600 114.554 -0.584 0.000 2.779 196 T HA 0.031 4.382 4.350 0.002 0.000 0.348 196 T C -2.226 172.230 174.700 -0.406 0.000 1.090 196 T CA 0.093 61.874 62.100 -0.532 0.000 1.111 196 T CB -0.148 68.279 68.868 -0.736 0.000 1.026 196 T HN 0.619 nan 8.240 nan 0.000 0.547 197 P HA 0.011 nan 4.420 nan 0.000 0.263 197 P C 0.318 177.392 177.300 -0.377 0.000 1.175 197 P CA 0.631 63.421 63.100 -0.516 0.000 0.761 197 P CB 0.009 31.360 31.700 -0.582 0.000 0.794 198 I N -1.828 118.396 120.570 -0.577 0.000 3.994 198 I HA 0.323 4.494 4.170 0.002 0.000 0.323 198 I C -0.681 175.180 176.117 -0.426 0.000 1.501 198 I CA -0.576 60.542 61.300 -0.304 0.000 1.112 198 I CB 0.013 37.991 38.000 -0.037 0.000 1.254 198 I HN -0.172 nan 8.210 nan 0.000 0.495 199 F N 1.893 121.678 119.950 -0.275 0.000 2.404 199 F HA 0.502 5.030 4.527 0.002 0.000 0.339 199 F C 1.197 176.850 175.800 -0.246 0.000 1.105 199 F CA -1.182 56.683 58.000 -0.225 0.000 1.087 199 F CB 0.488 39.383 39.000 -0.176 0.000 1.143 199 F HN 0.021 nan 8.300 nan 0.000 0.491 200 R N 2.120 122.637 120.500 0.028 0.000 2.870 200 R HA 0.162 4.503 4.340 0.002 0.000 0.283 200 R C -0.733 175.504 176.300 -0.106 0.000 0.805 200 R CA 0.698 56.749 56.100 -0.082 0.000 1.110 200 R CB -0.619 29.685 30.300 0.006 0.000 0.900 200 R HN 0.820 nan 8.270 nan 0.000 0.406 201 A N 6.214 128.926 122.820 -0.180 0.000 2.547 201 A HA 0.333 4.654 4.320 0.002 0.000 0.298 201 A C -2.604 174.909 177.584 -0.118 0.000 1.062 201 A CA -1.177 50.789 52.037 -0.118 0.000 0.748 201 A CB 1.778 20.709 19.000 -0.114 0.000 1.288 201 A HN 0.459 nan 8.150 nan 0.000 0.396 202 P HA 0.294 nan 4.420 nan 0.000 0.237 202 P C -0.295 177.067 177.300 0.103 0.000 1.788 202 P CA 0.576 63.695 63.100 0.032 0.000 1.061 202 P CB 0.092 31.834 31.700 0.070 0.000 1.967 203 S N 2.052 117.842 115.700 0.149 0.000 2.614 203 S HA 0.142 4.613 4.470 0.002 0.000 0.280 203 S C 0.764 175.513 174.600 0.248 0.000 1.111 203 S CA -0.597 57.654 58.200 0.084 0.000 0.847 203 S CB -0.013 62.943 63.200 -0.407 0.000 1.079 203 S HN 0.287 nan 8.310 nan 0.000 0.452 204 N N 1.104 119.867 118.700 0.106 0.000 2.520 204 N HA -0.013 4.728 4.740 0.002 0.000 0.185 204 N C 0.248 176.033 175.510 0.457 0.000 1.068 204 N CA 1.246 54.468 53.050 0.286 0.000 0.911 204 N CB -0.457 38.050 38.487 0.033 0.000 0.961 204 N HN 0.744 nan 8.380 nan 0.000 0.446 205 H N -2.664 116.604 119.070 0.331 0.000 2.800 205 H HA 0.533 5.090 4.556 0.002 0.000 0.322 205 H C -1.026 174.273 175.328 -0.049 0.000 0.979 205 H CA -1.288 54.856 56.048 0.161 0.000 1.277 205 H CB 1.292 31.198 29.762 0.241 0.000 1.484 205 H HN -0.247 nan 8.280 nan 0.000 0.512 206 K N 3.245 123.513 120.400 -0.221 0.000 3.233 206 K HA 0.093 4.414 4.320 0.002 0.000 0.283 206 K C -0.557 175.887 176.600 -0.259 0.000 1.209 206 K CA 0.058 56.192 56.287 -0.255 0.000 1.197 206 K CB -0.732 31.586 32.500 -0.304 0.000 1.431 206 K HN 0.668 nan 8.250 nan 0.000 0.326 207 Y N -1.403 118.977 120.300 0.132 0.000 2.497 207 Y HA 0.023 4.574 4.550 0.002 0.000 0.265 207 Y C 1.194 177.176 175.900 0.138 0.000 1.111 207 Y CA -0.022 58.155 58.100 0.130 0.000 1.288 207 Y CB 0.197 38.736 38.460 0.131 0.000 1.082 207 Y HN 0.286 nan 8.280 nan 0.000 0.536 208 D N 0.262 120.801 120.400 0.232 0.000 2.400 208 D HA -0.037 4.604 4.640 0.002 0.000 0.243 208 D C 0.351 176.697 176.300 0.076 0.000 1.184 208 D CA 0.097 54.194 54.000 0.162 0.000 0.853 208 D CB -0.176 40.704 40.800 0.134 0.000 0.944 208 D HN -0.036 nan 8.370 nan 0.000 0.501 209 T N -0.838 113.721 114.554 0.010 0.000 2.581 209 T HA -0.124 4.228 4.350 0.002 0.000 0.227 209 T C 0.976 175.570 174.700 -0.177 0.000 1.023 209 T CA 0.741 62.734 62.100 -0.178 0.000 1.158 209 T CB 0.451 69.056 68.868 -0.437 0.000 1.013 209 T HN 0.296 nan 8.240 nan 0.000 0.462 210 A N 3.835 126.590 122.820 -0.108 0.000 2.287 210 A HA 0.358 4.679 4.320 0.002 0.000 0.214 210 A C 0.704 178.382 177.584 0.158 0.000 1.228 210 A CA 0.290 52.370 52.037 0.073 0.000 0.939 210 A CB 0.529 19.579 19.000 0.084 0.000 0.992 210 A HN 0.812 nan 8.150 nan 0.000 0.502 211 D N -1.456 118.951 120.400 0.011 0.000 2.362 211 D HA 0.200 4.841 4.640 0.002 0.000 0.232 211 D C -0.487 175.873 176.300 0.101 0.000 1.329 211 D CA -0.431 53.681 54.000 0.187 0.000 0.944 211 D CB -0.131 40.803 40.800 0.223 0.000 1.471 211 D HN 0.124 nan 8.370 nan 0.000 0.533 212 Y N 1.212 121.608 120.300 0.159 0.000 2.556 212 Y HA -0.028 4.523 4.550 0.002 0.000 0.290 212 Y C 1.595 177.331 175.900 -0.273 0.000 1.149 212 Y CA 0.778 58.775 58.100 -0.172 0.000 1.329 212 Y CB -0.164 38.199 38.460 -0.160 0.000 0.975 212 Y HN 0.344 nan 8.280 nan 0.000 0.561 213 F N -0.358 119.733 119.950 0.235 0.000 2.695 213 F HA 0.165 4.693 4.527 0.002 0.000 0.303 213 F C 0.739 176.710 175.800 0.285 0.000 1.091 213 F CA -0.239 57.828 58.000 0.111 0.000 1.300 213 F CB 0.472 39.366 39.000 -0.177 0.000 1.071 213 F HN -0.094 nan 8.300 nan 0.000 0.578 214 E N 1.316 121.807 120.200 0.486 0.000 2.218 214 E HA 0.309 4.661 4.350 0.002 0.000 0.263 214 E C -0.681 176.164 176.600 0.407 0.000 0.879 214 E CA -0.512 56.150 56.400 0.437 0.000 0.762 214 E CB 1.273 31.134 29.700 0.269 0.000 1.166 214 E HN 0.071 nan 8.360 nan 0.000 0.415 215 I N 3.285 124.133 120.570 0.463 0.000 2.598 215 I HA -0.037 4.135 4.170 0.002 0.000 0.284 215 I C 0.609 176.785 176.117 0.099 0.000 1.140 215 I CA -0.067 61.407 61.300 0.291 0.000 1.420 215 I CB 0.200 38.362 38.000 0.270 0.000 1.387 215 I HN 0.540 nan 8.210 nan 0.000 0.553 216 D N 9.937 130.277 120.400 -0.099 0.000 2.581 216 D HA -0.043 4.598 4.640 0.002 0.000 0.238 216 D C -1.151 175.059 176.300 -0.152 0.000 1.145 216 D CA -1.371 52.460 54.000 -0.282 0.000 0.866 216 D CB 0.920 41.315 40.800 -0.675 0.000 1.151 216 D HN 0.277 nan 8.370 nan 0.000 0.500 217 P HA -0.253 nan 4.420 nan 0.000 0.217 217 P C 0.990 178.404 177.300 0.190 0.000 1.158 217 P CA 1.571 64.708 63.100 0.061 0.000 0.887 217 P CB -0.042 31.695 31.700 0.063 0.000 0.792 218 H N -1.661 117.413 119.070 0.007 0.000 2.394 218 H HA -0.138 4.419 4.556 0.002 0.000 0.297 218 H C 1.844 177.371 175.328 0.332 0.000 1.113 218 H CA 0.884 56.990 56.048 0.097 0.000 1.277 218 H CB -1.246 28.530 29.762 0.023 0.000 1.370 218 H HN 0.200 nan 8.280 nan 0.000 0.506 219 F N -0.615 119.410 119.950 0.126 0.000 2.569 219 F HA 0.332 4.860 4.527 0.002 0.000 0.295 219 F C 1.815 177.659 175.800 0.072 0.000 1.115 219 F CA 0.827 58.872 58.000 0.075 0.000 1.450 219 F CB -0.150 38.865 39.000 0.026 0.000 1.107 219 F HN 0.363 nan 8.300 nan 0.000 0.563 220 G N -0.256 108.710 108.800 0.277 0.000 2.292 220 G HA2 0.156 4.117 3.960 0.002 0.000 0.194 220 G HA3 0.156 4.117 3.960 0.002 0.000 0.194 220 G C -1.821 173.192 174.900 0.188 0.000 1.329 220 G CA -0.245 44.973 45.100 0.198 0.000 1.100 220 G HN 0.131 nan 8.290 nan 0.000 0.470 221 D N -0.673 119.842 120.400 0.191 0.000 2.626 221 D HA 0.357 4.998 4.640 0.002 0.000 0.278 221 D C 0.742 177.208 176.300 0.276 0.000 1.211 221 D CA -0.535 53.599 54.000 0.223 0.000 0.903 221 D CB 1.017 41.932 40.800 0.191 0.000 1.408 221 D HN 0.520 nan 8.370 nan 0.000 0.454 222 K N -0.370 120.253 120.400 0.371 0.000 2.144 222 K HA -0.227 4.094 4.320 0.002 0.000 0.209 222 K C 1.347 178.222 176.600 0.458 0.000 1.047 222 K CA 1.418 58.047 56.287 0.570 0.000 0.927 222 K CB -0.001 32.849 32.500 0.582 0.000 0.716 222 K HN 0.335 nan 8.250 nan 0.000 0.454 223 E N 0.586 120.954 120.200 0.281 0.000 2.015 223 E HA -0.097 4.254 4.350 0.002 0.000 0.191 223 E C 2.216 178.928 176.600 0.186 0.000 0.991 223 E CA 1.351 57.872 56.400 0.201 0.000 0.802 223 E CB -0.687 29.098 29.700 0.143 0.000 0.759 223 E HN 0.216 nan 8.360 nan 0.000 0.447 224 T N 2.060 116.714 114.554 0.167 0.000 2.665 224 T HA -0.204 4.147 4.350 0.002 0.000 0.268 224 T C 1.864 176.647 174.700 0.138 0.000 1.035 224 T CA 1.498 63.678 62.100 0.133 0.000 1.151 224 T CB -0.397 68.547 68.868 0.127 0.000 0.862 224 T HN 0.042 nan 8.240 nan 0.000 0.438 225 L N 1.164 122.492 121.223 0.175 0.000 2.017 225 L HA 0.023 4.365 4.340 0.002 0.000 0.208 225 L C 2.263 179.273 176.870 0.234 0.000 1.073 225 L CA 1.835 56.764 54.840 0.148 0.000 0.745 225 L CB -0.571 41.517 42.059 0.048 0.000 0.894 225 L HN 0.062 nan 8.230 nan 0.000 0.432 226 K N -1.180 119.438 120.400 0.363 0.000 2.218 226 K HA -0.173 4.148 4.320 0.002 0.000 0.205 226 K C 1.740 178.438 176.600 0.163 0.000 1.046 226 K CA 1.874 58.346 56.287 0.308 0.000 0.933 226 K CB -0.206 32.434 32.500 0.234 0.000 0.728 226 K HN 0.537 nan 8.250 nan 0.000 0.454 227 T N 1.646 116.276 114.554 0.127 0.000 2.770 227 T HA -0.065 4.286 4.350 0.002 0.000 0.258 227 T C 1.802 176.527 174.700 0.043 0.000 1.039 227 T CA 0.418 62.562 62.100 0.074 0.000 1.143 227 T CB -0.231 68.676 68.868 0.066 0.000 0.866 227 T HN 0.143 nan 8.240 nan 0.000 0.428 228 L N 1.616 122.865 121.223 0.044 0.000 2.021 228 L HA -0.199 4.142 4.340 0.002 0.000 0.215 228 L C 2.489 179.329 176.870 -0.051 0.000 1.074 228 L CA 1.704 56.549 54.840 0.008 0.000 0.760 228 L CB -0.488 41.578 42.059 0.012 0.000 0.889 228 L HN 0.190 nan 8.230 nan 0.000 0.433 229 V N -0.706 119.178 119.914 -0.051 0.000 2.229 229 V HA -0.301 3.820 4.120 0.002 0.000 0.243 229 V C 2.522 178.469 176.094 -0.246 0.000 1.042 229 V CA 1.999 64.172 62.300 -0.211 0.000 1.000 229 V CB -1.015 30.774 31.823 -0.057 0.000 0.637 229 V HN 0.443 nan 8.190 nan 0.000 0.446 230 K N 0.220 120.602 120.400 -0.029 0.000 2.049 230 K HA -0.316 4.006 4.320 0.002 0.000 0.219 230 K C 2.439 179.039 176.600 -0.000 0.000 1.056 230 K CA 2.222 58.532 56.287 0.039 0.000 0.946 230 K CB -0.302 32.231 32.500 0.055 0.000 0.723 230 K HN 0.270 nan 8.250 nan 0.000 0.453 231 R N 0.520 121.009 120.500 -0.020 0.000 2.083 231 R HA -0.137 4.204 4.340 0.002 0.000 0.237 231 R C 2.592 178.866 176.300 -0.044 0.000 1.137 231 R CA 1.406 57.494 56.100 -0.020 0.000 0.951 231 R CB -1.484 28.810 30.300 -0.012 0.000 0.851 231 R HN 0.405 nan 8.270 nan 0.000 0.434 232 C N -0.139 119.097 119.300 -0.106 0.000 2.436 232 C HA -0.092 4.369 4.460 0.002 0.000 0.277 232 C C 2.600 177.533 174.990 -0.095 0.000 1.241 232 C CA 0.545 59.485 59.018 -0.131 0.000 1.721 232 C CB -1.126 26.486 27.740 -0.213 0.000 2.043 232 C HN 0.500 nan 8.230 nan 0.000 0.472 233 H N 0.352 119.393 119.070 -0.047 0.000 2.422 233 H HA -0.128 4.429 4.556 0.002 0.000 0.298 233 H C 2.087 177.378 175.328 -0.062 0.000 1.098 233 H CA 1.663 57.667 56.048 -0.073 0.000 1.315 233 H CB -0.565 29.160 29.762 -0.061 0.000 1.382 233 H HN 0.621 nan 8.280 nan 0.000 0.523 234 E N 0.658 120.897 120.200 0.065 0.000 2.051 234 E HA -0.138 4.213 4.350 0.002 0.000 0.192 234 E C 1.870 178.469 176.600 -0.002 0.000 0.991 234 E CA 1.168 57.582 56.400 0.023 0.000 0.799 234 E CB 0.183 29.890 29.700 0.011 0.000 0.748 234 E HN 0.231 nan 8.360 nan 0.000 0.449 235 K N -1.492 118.899 120.400 -0.015 0.000 2.365 235 K HA 0.100 4.421 4.320 0.002 0.000 0.197 235 K C 0.718 177.293 176.600 -0.041 0.000 1.042 235 K CA 0.666 56.936 56.287 -0.029 0.000 0.987 235 K CB 0.782 33.262 32.500 -0.034 0.000 0.779 235 K HN 0.250 nan 8.250 nan 0.000 0.484 236 G N 0.791 109.568 108.800 -0.039 0.000 2.141 236 G HA2 -0.209 3.752 3.960 0.002 0.000 0.195 236 G HA3 -0.209 3.752 3.960 0.002 0.000 0.195 236 G C -0.302 174.540 174.900 -0.096 0.000 1.012 236 G CA -0.465 44.597 45.100 -0.064 0.000 0.696 236 G HN 0.128 nan 8.290 nan 0.000 0.508 237 I N 0.942 121.461 120.570 -0.085 0.000 2.412 237 I HA 0.577 4.748 4.170 0.002 0.000 0.296 237 I C 0.396 176.445 176.117 -0.113 0.000 0.987 237 I CA -0.949 60.279 61.300 -0.119 0.000 1.180 237 I CB 1.298 39.243 38.000 -0.091 0.000 1.340 237 I HN -0.056 nan 8.210 nan 0.000 0.455 238 R N 5.257 125.659 120.500 -0.164 0.000 2.346 238 R HA 0.557 4.898 4.340 0.002 0.000 0.311 238 R C -1.107 175.243 176.300 0.083 0.000 0.983 238 R CA -0.847 55.197 56.100 -0.093 0.000 0.880 238 R CB 1.578 31.691 30.300 -0.312 0.000 1.100 238 R HN 0.297 nan 8.270 nan 0.000 0.453 239 V N 4.389 124.360 119.914 0.095 0.000 2.407 239 V HA 0.377 4.498 4.120 0.002 0.000 0.278 239 V C 0.400 176.610 176.094 0.192 0.000 1.037 239 V CA -0.645 61.731 62.300 0.128 0.000 0.900 239 V CB 1.252 33.072 31.823 -0.006 0.000 0.983 239 V HN 0.715 nan 8.190 nan 0.000 0.459 240 M N 6.417 126.174 119.600 0.261 0.000 2.181 240 M HA 0.631 5.112 4.480 0.002 0.000 0.323 240 M C -1.499 174.815 176.300 0.024 0.000 1.004 240 M CA -0.193 55.188 55.300 0.135 0.000 0.941 240 M CB 1.267 33.934 32.600 0.111 0.000 1.579 240 M HN 0.536 nan 8.290 nan 0.000 0.427 241 L N 2.488 123.577 121.223 -0.224 0.000 2.400 241 L HA 0.521 4.862 4.340 0.002 0.000 0.264 241 L C -0.293 176.549 176.870 -0.046 0.000 1.061 241 L CA -0.508 54.160 54.840 -0.287 0.000 0.799 241 L CB 1.273 42.948 42.059 -0.640 0.000 1.240 241 L HN 0.662 nan 8.230 nan 0.000 0.461 242 D N 0.960 121.365 120.400 0.008 0.000 2.280 242 D HA 0.465 5.106 4.640 0.002 0.000 0.236 242 D C -0.861 175.608 176.300 0.282 0.000 1.082 242 D CA -0.196 53.901 54.000 0.161 0.000 0.834 242 D CB 1.739 42.592 40.800 0.088 0.000 1.100 242 D HN 0.495 nan 8.370 nan 0.000 0.486 243 A N 3.555 126.497 122.820 0.203 0.000 2.252 243 A HA 0.458 4.779 4.320 0.002 0.000 0.309 243 A C -0.361 176.994 177.584 -0.382 0.000 1.285 243 A CA -0.602 51.253 52.037 -0.303 0.000 0.900 243 A CB 0.748 19.083 19.000 -1.107 0.000 1.157 243 A HN 0.378 nan 8.150 nan 0.000 0.536 244 V N 4.791 124.657 119.914 -0.081 0.000 2.217 244 V HA 0.182 4.304 4.120 0.002 0.000 0.264 244 V C -0.160 176.089 176.094 0.258 0.000 1.107 244 V CA 0.037 62.366 62.300 0.049 0.000 0.913 244 V CB -0.560 31.389 31.823 0.209 0.000 1.153 244 V HN 0.874 nan 8.190 nan 0.000 0.469 245 F N 1.345 121.252 119.950 -0.072 0.000 2.714 245 F HA 0.153 4.681 4.527 0.002 0.000 0.294 245 F C 2.023 177.653 175.800 -0.283 0.000 1.120 245 F CA -0.100 57.769 58.000 -0.218 0.000 1.398 245 F CB -0.720 38.095 39.000 -0.308 0.000 1.120 245 F HN 0.462 nan 8.300 nan 0.000 0.589 246 N N -0.141 118.490 118.700 -0.115 0.000 2.381 246 N HA -0.123 4.619 4.740 0.002 0.000 0.182 246 N C 0.349 175.824 175.510 -0.059 0.000 1.025 246 N CA 0.958 53.925 53.050 -0.137 0.000 0.888 246 N CB 0.054 38.488 38.487 -0.088 0.000 0.965 246 N HN 0.432 nan 8.380 nan 0.000 0.438 247 H N -3.911 115.223 119.070 0.107 0.000 2.905 247 H HA 0.475 5.032 4.556 0.002 0.000 0.280 247 H C -0.728 174.700 175.328 0.167 0.000 1.445 247 H CA -0.701 55.419 56.048 0.120 0.000 1.165 247 H CB 0.633 30.466 29.762 0.119 0.000 1.857 247 H HN 0.136 nan 8.280 nan 0.000 0.567 248 C N -0.390 119.129 119.300 0.365 0.000 3.321 248 C HA 0.936 5.398 4.460 0.002 0.000 0.363 248 C C 0.518 175.628 174.990 0.200 0.000 1.705 248 C CA -0.187 58.968 59.018 0.228 0.000 1.298 248 C CB 1.296 29.141 27.740 0.176 0.000 2.086 248 C HN 1.112 nan 8.230 nan 0.000 0.438 249 G N -1.491 107.412 108.800 0.171 0.000 2.471 249 G HA2 0.473 4.435 3.960 0.002 0.000 0.332 249 G HA3 0.473 4.435 3.960 0.002 0.000 0.332 249 G C -0.414 174.635 174.900 0.249 0.000 1.176 249 G CA -0.414 44.799 45.100 0.189 0.000 0.949 249 G HN 1.074 nan 8.290 nan 0.000 0.488 250 Y N -0.555 119.834 120.300 0.147 0.000 2.651 250 Y HA -0.065 4.486 4.550 0.002 0.000 0.293 250 Y C 2.123 178.196 175.900 0.289 0.000 1.151 250 Y CA 1.815 60.069 58.100 0.258 0.000 1.362 250 Y CB 0.324 38.914 38.460 0.216 0.000 0.973 250 Y HN 0.617 nan 8.280 nan 0.000 0.561 251 E N -0.915 119.429 120.200 0.239 0.000 2.476 251 E HA 0.033 4.384 4.350 0.002 0.000 0.199 251 E C -0.249 176.461 176.600 0.183 0.000 1.021 251 E CA -0.434 56.049 56.400 0.139 0.000 0.907 251 E CB 0.027 29.819 29.700 0.153 0.000 0.974 251 E HN 0.200 nan 8.360 nan 0.000 0.489 252 F N 1.326 121.329 119.950 0.089 0.000 2.602 252 F HA 0.020 4.548 4.527 0.002 0.000 0.385 252 F C 1.249 177.061 175.800 0.019 0.000 1.063 252 F CA -0.123 57.937 58.000 0.099 0.000 1.233 252 F CB 0.383 39.514 39.000 0.220 0.000 1.067 252 F HN 0.016 nan 8.300 nan 0.000 0.564 253 A N 7.672 130.284 122.820 -0.346 0.000 1.870 253 A HA -0.215 4.106 4.320 0.002 0.000 0.219 253 A C -0.467 176.651 177.584 -0.777 0.000 1.224 253 A CA 2.240 53.955 52.037 -0.536 0.000 0.650 253 A CB -2.223 16.465 19.000 -0.521 0.000 0.836 253 A HN 0.690 nan 8.150 nan 0.000 0.454 254 P HA -0.191 nan 4.420 nan 0.000 0.216 254 P C 1.484 178.538 177.300 -0.410 0.000 1.157 254 P CA 1.469 63.841 63.100 -1.213 0.000 0.880 254 P CB -0.200 30.657 31.700 -1.405 0.000 0.791 255 F N 0.436 120.256 119.950 -0.217 0.000 2.186 255 F HA -0.194 4.334 4.527 0.002 0.000 0.299 255 F C 2.712 178.258 175.800 -0.425 0.000 1.090 255 F CA 2.050 59.808 58.000 -0.403 0.000 1.307 255 F CB -1.353 37.489 39.000 -0.263 0.000 1.019 255 F HN -0.111 nan 8.300 nan 0.000 0.489 256 Q N -0.084 119.509 119.800 -0.344 0.000 2.170 256 Q HA -0.229 4.112 4.340 0.002 0.000 0.203 256 Q C 1.684 177.436 176.000 -0.414 0.000 0.976 256 Q CA 1.867 57.419 55.803 -0.417 0.000 0.858 256 Q CB -1.478 27.084 28.738 -0.292 0.000 0.907 256 Q HN 0.636 nan 8.270 nan 0.000 0.433 257 D N -1.071 119.080 120.400 -0.415 0.000 2.347 257 D HA -0.031 4.610 4.640 0.002 0.000 0.215 257 D C 1.017 177.163 176.300 -0.257 0.000 0.976 257 D CA 0.927 54.732 54.000 -0.325 0.000 0.884 257 D CB 0.295 40.858 40.800 -0.394 0.000 0.915 257 D HN 0.327 nan 8.370 nan 0.000 0.526 258 V N 0.056 119.742 119.914 -0.380 0.000 3.563 258 V HA 0.194 4.315 4.120 0.002 0.000 0.299 258 V C 1.781 177.638 176.094 -0.395 0.000 1.290 258 V CA 0.977 63.071 62.300 -0.343 0.000 1.201 258 V CB -0.214 31.298 31.823 -0.519 0.000 1.045 258 V HN 0.427 nan 8.190 nan 0.000 0.425 259 L N -1.080 119.925 121.223 -0.363 0.000 2.685 259 L HA 0.626 4.967 4.340 0.002 0.000 0.235 259 L C 1.998 178.770 176.870 -0.163 0.000 1.070 259 L CA 0.984 55.650 54.840 -0.290 0.000 0.888 259 L CB -0.769 41.079 42.059 -0.353 0.000 1.203 259 L HN 0.377 nan 8.230 nan 0.000 0.499 260 K N 0.188 120.498 120.400 -0.150 0.000 2.593 260 K HA 0.651 4.972 4.320 0.002 0.000 0.208 260 K C 0.650 177.212 176.600 -0.064 0.000 1.051 260 K CA 1.061 57.291 56.287 -0.095 0.000 1.111 260 K CB -0.893 31.547 32.500 -0.101 0.000 0.849 260 K HN 1.111 nan 8.250 nan 0.000 0.479 261 N N -1.574 117.098 118.700 -0.048 0.000 2.297 261 N HA 0.380 5.121 4.740 0.002 0.000 0.311 261 N C 1.783 177.314 175.510 0.035 0.000 0.755 261 N CA 1.199 54.243 53.050 -0.009 0.000 0.725 261 N CB -0.203 38.285 38.487 0.001 0.000 2.195 261 N HN 1.345 nan 8.380 nan 0.000 1.138 262 G N 0.216 109.063 108.800 0.078 0.000 2.543 262 G HA2 0.060 4.022 3.960 0.002 0.000 0.286 262 G HA3 0.060 4.022 3.960 0.002 0.000 0.286 262 G C 1.477 176.611 174.900 0.390 0.000 1.153 262 G CA 2.363 47.644 45.100 0.302 0.000 0.968 262 G HN 1.791 nan 8.290 nan 0.000 0.544 263 A N 0.026 122.830 122.820 -0.027 0.000 2.067 263 A HA 0.450 4.772 4.320 0.002 0.000 0.219 263 A C 2.784 180.310 177.584 -0.097 0.000 1.158 263 A CA 2.879 54.676 52.037 -0.400 0.000 0.661 263 A CB -0.697 17.896 19.000 -0.677 0.000 0.801 263 A HN 2.169 nan 8.150 nan 0.000 0.452 264 A N -0.497 122.302 122.820 -0.035 0.000 2.123 264 A HA 0.476 4.797 4.320 0.002 0.000 0.214 264 A C 1.536 179.137 177.584 0.027 0.000 1.152 264 A CA 0.903 52.932 52.037 -0.012 0.000 0.728 264 A CB -1.056 17.934 19.000 -0.018 0.000 0.814 264 A HN 0.841 nan 8.150 nan 0.000 0.464 265 S N -0.179 115.564 115.700 0.073 0.000 2.544 265 S HA 0.393 4.864 4.470 0.002 0.000 0.290 265 S C 1.292 175.952 174.600 0.100 0.000 1.276 265 S CA 0.396 58.662 58.200 0.109 0.000 1.075 265 S CB -0.101 63.183 63.200 0.140 0.000 0.849 265 S HN 0.959 nan 8.310 nan 0.000 0.494 266 R N 1.829 122.337 120.500 0.012 0.000 2.357 266 R HA 0.097 4.438 4.340 0.002 0.000 0.202 266 R C 0.265 176.357 176.300 -0.347 0.000 1.047 266 R CA 1.264 57.252 56.100 -0.188 0.000 1.034 266 R CB -1.062 29.028 30.300 -0.349 0.000 0.875 266 R HN 0.882 nan 8.270 nan 0.000 0.473 267 Y N -0.677 119.624 120.300 0.001 0.000 2.734 267 Y HA 0.309 4.860 4.550 0.002 0.000 0.278 267 Y C 2.091 178.188 175.900 0.329 0.000 1.108 267 Y CA -0.087 58.010 58.100 -0.005 0.000 1.211 267 Y CB 0.138 38.348 38.460 -0.416 0.000 1.182 267 Y HN 0.316 nan 8.280 nan 0.000 0.547 268 K N -0.010 120.639 120.400 0.414 0.000 2.062 268 K HA -0.084 4.237 4.320 0.002 0.000 0.205 268 K C 1.021 177.933 176.600 0.520 0.000 1.051 268 K CA 1.986 58.557 56.287 0.474 0.000 0.941 268 K CB -0.475 32.283 32.500 0.431 0.000 0.719 268 K HN 0.405 nan 8.250 nan 0.000 0.440 269 D N -1.858 118.818 120.400 0.461 0.000 2.325 269 D HA -0.008 4.634 4.640 0.002 0.000 0.225 269 D C 0.752 177.263 176.300 0.352 0.000 1.096 269 D CA -0.217 54.040 54.000 0.428 0.000 0.844 269 D CB -0.036 41.023 40.800 0.431 0.000 0.925 269 D HN 0.584 nan 8.370 nan 0.000 0.513 270 W N 0.395 121.723 121.300 0.045 0.000 2.800 270 W HA 0.095 4.756 4.660 0.002 0.000 0.249 270 W C 0.434 176.605 176.519 -0.579 0.000 1.294 270 W CA 0.198 57.324 57.345 -0.364 0.000 1.402 270 W CB 0.014 29.211 29.460 -0.438 0.000 1.126 270 W HN -0.147 nan 8.180 nan 0.000 0.652 271 F N -2.510 117.695 119.950 0.425 0.000 2.900 271 F HA 0.335 4.863 4.527 0.002 0.000 0.375 271 F C 0.041 176.167 175.800 0.543 0.000 1.258 271 F CA -1.154 57.084 58.000 0.398 0.000 1.094 271 F CB 0.154 39.372 39.000 0.364 0.000 1.505 271 F HN -0.463 nan 8.300 nan 0.000 0.510 272 H N 0.637 119.977 119.070 0.449 0.000 2.355 272 H HA 0.436 4.993 4.556 0.002 0.000 0.232 272 H C -1.006 174.508 175.328 0.309 0.000 1.422 272 H CA -0.768 55.464 56.048 0.307 0.000 1.261 272 H CB -0.345 29.561 29.762 0.240 0.000 1.595 272 H HN 0.204 nan 8.280 nan 0.000 0.529 273 I N 1.989 122.774 120.570 0.359 0.000 2.293 273 I HA 0.072 4.243 4.170 0.002 0.000 0.299 273 I C 1.546 177.779 176.117 0.193 0.000 1.153 273 I CA -0.013 61.410 61.300 0.204 0.000 1.302 273 I CB 0.421 38.364 38.000 -0.094 0.000 1.460 273 I HN 0.318 nan 8.210 nan 0.000 0.552 274 R N 3.413 124.037 120.500 0.206 0.000 2.070 274 R HA -0.034 4.307 4.340 0.002 0.000 0.233 274 R C 0.152 176.555 176.300 0.172 0.000 1.137 274 R CA 0.991 57.193 56.100 0.169 0.000 0.945 274 R CB -0.284 30.106 30.300 0.149 0.000 0.845 274 R HN 0.418 nan 8.270 nan 0.000 0.430 275 E N -0.311 119.986 120.200 0.162 0.000 2.238 275 E HA 0.333 4.684 4.350 0.002 0.000 0.267 275 E C -1.099 175.592 176.600 0.153 0.000 0.887 275 E CA -0.594 55.910 56.400 0.173 0.000 0.769 275 E CB 1.249 31.031 29.700 0.137 0.000 1.187 275 E HN -0.108 nan 8.360 nan 0.000 0.416 276 F N 3.087 123.078 119.950 0.067 0.000 2.139 276 F HA 0.477 5.005 4.527 0.002 0.000 0.273 276 F C -1.030 174.791 175.800 0.034 0.000 1.058 276 F CA 0.036 58.061 58.000 0.042 0.000 1.149 276 F CB 0.020 39.036 39.000 0.027 0.000 1.739 276 F HN 0.503 nan 8.300 nan 0.000 0.536 277 P HA -0.164 nan 4.420 nan 0.000 0.060 277 P C -0.168 177.142 177.300 0.016 0.000 0.803 277 P CA 1.206 64.378 63.100 0.120 0.000 0.892 277 P CB -2.540 29.227 31.700 0.113 0.000 1.633 278 L N -4.611 116.550 121.223 -0.103 0.000 3.756 278 L HA 0.285 4.626 4.340 0.002 0.000 0.523 278 L C 0.471 177.354 176.870 0.022 0.000 1.021 278 L CA 3.161 57.918 54.840 -0.138 0.000 0.844 278 L CB -2.738 39.132 42.059 -0.314 0.000 0.982 278 L HN 1.885 nan 8.230 nan 0.000 0.702 279 Q N 1.942 121.802 119.800 0.100 0.000 2.368 279 Q HA 0.757 5.098 4.340 0.002 0.000 0.263 279 Q C 0.870 176.977 176.000 0.179 0.000 1.009 279 Q CA 0.392 56.268 55.803 0.121 0.000 0.818 279 Q CB 0.878 29.669 28.738 0.089 0.000 1.239 279 Q HN 2.288 nan 8.270 nan 0.000 0.464 280 T N 0.215 114.883 114.554 0.192 0.000 3.264 280 T HA 0.487 4.838 4.350 0.002 0.000 0.257 280 T C 1.192 175.947 174.700 0.092 0.000 0.976 280 T CA 0.982 63.188 62.100 0.177 0.000 0.908 280 T CB -0.505 68.506 68.868 0.238 0.000 1.082 280 T HN 1.010 nan 8.240 nan 0.000 0.567 281 E N 1.958 122.203 120.200 0.074 0.000 2.010 281 E HA 0.123 4.474 4.350 0.002 0.000 0.246 281 E C 0.702 177.314 176.600 0.020 0.000 0.885 281 E CA 1.334 57.759 56.400 0.042 0.000 1.195 281 E CB -2.093 27.630 29.700 0.038 0.000 0.821 281 E HN 0.425 nan 8.360 nan 0.000 0.605 282 P HA 0.003 nan 4.420 nan 0.000 0.217 282 P C 0.718 177.996 177.300 -0.038 0.000 1.148 282 P CA 2.625 65.713 63.100 -0.022 0.000 0.828 282 P CB -0.440 31.243 31.700 -0.029 0.000 0.783 283 R N -4.119 116.374 120.500 -0.012 0.000 2.825 283 R HA 0.381 4.722 4.340 0.002 0.000 0.274 283 R C -3.538 172.773 176.300 0.019 0.000 1.026 283 R CA -1.501 54.593 56.100 -0.009 0.000 0.867 283 R CB -0.261 30.006 30.300 -0.056 0.000 1.268 283 R HN -0.214 nan 8.270 nan 0.000 0.491 284 P HA -0.039 nan 4.420 nan 0.000 0.264 284 P C -0.331 176.955 177.300 -0.023 0.000 1.179 284 P CA 0.114 63.136 63.100 -0.129 0.000 0.763 284 P CB 0.386 31.732 31.700 -0.590 0.000 0.806 285 N N 1.537 120.346 118.700 0.181 0.000 2.276 285 N HA -0.000 4.741 4.740 0.002 0.000 0.212 285 N C -0.506 175.185 175.510 0.302 0.000 1.127 285 N CA -0.153 53.023 53.050 0.210 0.000 0.834 285 N CB -0.468 38.140 38.487 0.201 0.000 1.014 285 N HN 0.408 nan 8.380 nan 0.000 0.491 286 Y N -2.446 117.919 120.300 0.109 0.000 2.609 286 Y HA 0.576 5.127 4.550 0.002 0.000 0.342 286 Y C -0.677 175.307 175.900 0.140 0.000 1.058 286 Y CA -1.894 56.288 58.100 0.137 0.000 1.055 286 Y CB 0.329 38.876 38.460 0.146 0.000 1.292 286 Y HN -0.265 nan 8.280 nan 0.000 0.476 287 D N 1.935 122.455 120.400 0.200 0.000 2.425 287 D HA 0.296 4.937 4.640 0.002 0.000 0.247 287 D C 0.005 176.277 176.300 -0.048 0.000 1.147 287 D CA 0.764 54.799 54.000 0.059 0.000 0.879 287 D CB 1.402 42.296 40.800 0.157 0.000 1.179 287 D HN 0.786 nan 8.370 nan 0.000 0.456 288 T N -1.372 113.088 114.554 -0.157 0.000 2.887 288 T HA 0.223 4.574 4.350 0.002 0.000 0.292 288 T C 0.957 175.570 174.700 -0.144 0.000 1.087 288 T CA -0.885 61.125 62.100 -0.149 0.000 1.009 288 T CB 1.037 69.767 68.868 -0.230 0.000 1.203 288 T HN 0.179 nan 8.240 nan 0.000 0.518 289 F N 1.565 121.360 119.950 -0.258 0.000 2.032 289 F HA -0.061 4.467 4.527 0.002 0.000 0.297 289 F C 2.066 177.691 175.800 -0.292 0.000 1.125 289 F CA 2.708 60.539 58.000 -0.283 0.000 1.202 289 F CB -0.923 37.752 39.000 -0.541 0.000 0.958 289 F HN 0.810 nan 8.300 nan 0.000 0.491 290 A N -2.433 119.975 122.820 -0.687 0.000 2.042 290 A HA 0.351 4.672 4.320 0.002 0.000 0.204 290 A C 0.607 177.603 177.584 -0.981 0.000 1.712 290 A CA 0.711 52.211 52.037 -0.894 0.000 0.890 290 A CB -0.069 18.597 19.000 -0.557 0.000 1.176 290 A HN 0.368 nan 8.150 nan 0.000 0.573 291 F N -0.818 119.038 119.950 -0.157 0.000 3.080 291 F HA 0.204 4.732 4.527 0.002 0.000 0.330 291 F C -0.378 175.362 175.800 -0.099 0.000 1.280 291 F CA -0.761 57.161 58.000 -0.130 0.000 0.953 291 F CB 0.570 39.505 39.000 -0.107 0.000 1.521 291 F HN -0.088 nan 8.300 nan 0.000 0.496 292 V N 3.245 123.182 119.914 0.040 0.000 2.381 292 V HA 0.068 4.189 4.120 0.002 0.000 0.257 292 V C -1.428 174.665 176.094 -0.002 0.000 1.057 292 V CA -0.788 61.538 62.300 0.043 0.000 1.013 292 V CB 0.475 32.338 31.823 0.066 0.000 1.069 292 V HN -0.031 nan 8.190 nan 0.000 0.484 293 P HA -0.136 nan 4.420 nan 0.000 0.215 293 P C 1.079 178.488 177.300 0.182 0.000 1.153 293 P CA 1.940 65.087 63.100 0.079 0.000 0.853 293 P CB 0.006 31.785 31.700 0.131 0.000 0.788 294 H N -1.492 117.658 119.070 0.133 0.000 3.332 294 H HA 0.549 5.106 4.556 0.002 0.000 0.235 294 H C 0.454 175.846 175.328 0.108 0.000 1.633 294 H CA 0.201 56.353 56.048 0.174 0.000 1.288 294 H CB -1.576 28.256 29.762 0.117 0.000 1.547 294 H HN 0.078 nan 8.280 nan 0.000 0.622 295 M N 1.347 120.976 119.600 0.048 0.000 4.670 295 M HA 0.208 4.690 4.480 0.002 0.000 0.540 295 M C -3.120 173.180 176.300 0.000 0.000 2.001 295 M CA -1.202 54.087 55.300 -0.019 0.000 0.488 295 M CB 1.800 34.319 32.600 -0.135 0.000 3.002 295 M HN 0.199 nan 8.290 nan 0.000 0.600 296 P HA 0.170 nan 4.420 nan 0.000 0.276 296 P C -1.143 176.314 177.300 0.261 0.000 1.230 296 P CA -0.070 63.119 63.100 0.150 0.000 0.776 296 P CB 0.864 32.427 31.700 -0.229 0.000 0.888 297 K N 3.190 123.727 120.400 0.229 0.000 2.368 297 K HA 0.187 4.508 4.320 0.002 0.000 0.282 297 K C -0.256 176.373 176.600 0.050 0.000 1.035 297 K CA -0.513 55.833 56.287 0.100 0.000 0.973 297 K CB 0.102 32.556 32.500 -0.077 0.000 0.957 297 K HN 0.232 nan 8.250 nan 0.000 0.474 298 L N 3.365 124.567 121.223 -0.035 0.000 2.456 298 L HA 0.177 4.518 4.340 0.002 0.000 0.257 298 L C 0.169 176.894 176.870 -0.242 0.000 1.162 298 L CA 0.161 54.916 54.840 -0.141 0.000 0.808 298 L CB 0.773 42.743 42.059 -0.149 0.000 1.136 298 L HN 0.755 nan 8.230 nan 0.000 0.466 299 N N -1.130 117.476 118.700 -0.157 0.000 2.817 299 N HA 0.135 4.876 4.740 0.002 0.000 0.234 299 N C 0.518 175.960 175.510 -0.114 0.000 1.066 299 N CA -0.013 53.068 53.050 0.051 0.000 0.926 299 N CB 0.479 39.094 38.487 0.214 0.000 1.176 299 N HN 0.700 nan 8.380 nan 0.000 0.506 300 T N -0.570 113.863 114.554 -0.201 0.000 3.051 300 T HA -0.070 4.281 4.350 0.002 0.000 0.269 300 T C 1.624 176.255 174.700 -0.114 0.000 1.127 300 T CA 0.689 62.592 62.100 -0.330 0.000 1.107 300 T CB -0.011 68.477 68.868 -0.634 0.000 0.898 300 T HN 0.437 nan 8.240 nan 0.000 0.517 301 A N 0.576 123.382 122.820 -0.024 0.000 2.208 301 A HA 0.156 4.477 4.320 0.002 0.000 0.209 301 A C 0.856 178.438 177.584 -0.003 0.000 1.161 301 A CA 0.011 52.052 52.037 0.008 0.000 0.782 301 A CB -0.742 18.271 19.000 0.021 0.000 0.816 301 A HN 0.722 nan 8.150 nan 0.000 0.477 302 H N 0.370 119.367 119.070 -0.122 0.000 2.620 302 H HA 0.234 4.791 4.556 0.002 0.000 0.313 302 H C -1.382 173.833 175.328 -0.188 0.000 1.075 302 H CA -1.764 54.184 56.048 -0.167 0.000 1.397 302 H CB 1.347 30.947 29.762 -0.270 0.000 1.446 302 H HN 0.022 nan 8.280 nan 0.000 0.493 303 P HA -0.262 nan 4.420 nan 0.000 0.216 303 P C 1.035 178.367 177.300 0.055 0.000 1.157 303 P CA 1.270 64.385 63.100 0.025 0.000 0.880 303 P CB 0.499 32.186 31.700 -0.023 0.000 0.791 304 E N -0.251 120.033 120.200 0.140 0.000 2.007 304 E HA -0.095 4.256 4.350 0.002 0.000 0.194 304 E C 2.306 178.673 176.600 -0.389 0.000 0.999 304 E CA 0.790 57.135 56.400 -0.091 0.000 0.811 304 E CB -1.263 28.355 29.700 -0.138 0.000 0.762 304 E HN 0.005 nan 8.360 nan 0.000 0.450 305 V N 1.940 121.294 119.914 -0.934 0.000 2.231 305 V HA -0.322 3.799 4.120 0.002 0.000 0.250 305 V C 2.597 178.496 176.094 -0.325 0.000 1.058 305 V CA 2.335 64.072 62.300 -0.939 0.000 1.022 305 V CB -0.546 30.760 31.823 -0.862 0.000 0.640 305 V HN 0.294 nan 8.190 nan 0.000 0.445 306 K N -0.496 119.801 120.400 -0.172 0.000 2.127 306 K HA -0.273 4.048 4.320 0.002 0.000 0.208 306 K C 2.377 179.026 176.600 0.082 0.000 1.047 306 K CA 2.053 58.383 56.287 0.071 0.000 0.927 306 K CB -0.181 32.386 32.500 0.112 0.000 0.716 306 K HN 0.326 nan 8.250 nan 0.000 0.450 307 R N -0.793 119.722 120.500 0.026 0.000 2.153 307 R HA -0.130 4.211 4.340 0.002 0.000 0.218 307 R C 2.075 178.430 176.300 0.091 0.000 1.072 307 R CA 0.902 57.036 56.100 0.055 0.000 0.990 307 R CB -0.161 30.181 30.300 0.069 0.000 0.889 307 R HN 0.259 nan 8.270 nan 0.000 0.452 308 Y N 1.084 121.361 120.300 -0.039 0.000 2.109 308 Y HA -0.139 4.412 4.550 0.002 0.000 0.281 308 Y C 1.773 177.608 175.900 -0.109 0.000 1.113 308 Y CA 1.702 59.821 58.100 0.030 0.000 1.098 308 Y CB -0.490 38.029 38.460 0.098 0.000 0.996 308 Y HN -0.069 nan 8.280 nan 0.000 0.485 309 L N -0.391 120.619 121.223 -0.354 0.000 2.081 309 L HA -0.255 4.086 4.340 0.002 0.000 0.212 309 L C 2.351 178.921 176.870 -0.499 0.000 1.080 309 L CA 1.130 55.456 54.840 -0.858 0.000 0.754 309 L CB -0.898 40.485 42.059 -1.127 0.000 0.893 309 L HN 0.282 nan 8.230 nan 0.000 0.433 310 L N -0.319 120.815 121.223 -0.148 0.000 2.275 310 L HA -0.161 4.180 4.340 0.002 0.000 0.215 310 L C 1.846 178.682 176.870 -0.057 0.000 1.119 310 L CA 1.560 56.362 54.840 -0.063 0.000 0.790 310 L CB -0.549 41.479 42.059 -0.050 0.000 0.919 310 L HN 0.165 nan 8.230 nan 0.000 0.443 311 D N -2.037 118.327 120.400 -0.060 0.000 2.305 311 D HA -0.016 4.625 4.640 0.002 0.000 0.206 311 D C 2.263 178.606 176.300 0.071 0.000 0.974 311 D CA 0.506 54.543 54.000 0.061 0.000 0.871 311 D CB 0.418 41.300 40.800 0.137 0.000 0.947 311 D HN 0.066 nan 8.370 nan 0.000 0.516 312 V N 0.711 120.497 119.914 -0.214 0.000 2.407 312 V HA -0.097 4.024 4.120 0.002 0.000 0.245 312 V C 2.424 178.654 176.094 0.227 0.000 1.041 312 V CA 1.551 63.657 62.300 -0.323 0.000 1.040 312 V CB -0.504 30.974 31.823 -0.575 0.000 0.671 312 V HN 0.167 nan 8.190 nan 0.000 0.455 313 A N 0.638 123.551 122.820 0.156 0.000 2.024 313 A HA -0.219 4.102 4.320 0.002 0.000 0.220 313 A C 2.371 180.203 177.584 0.414 0.000 1.164 313 A CA 2.477 54.610 52.037 0.160 0.000 0.643 313 A CB -0.713 18.205 19.000 -0.136 0.000 0.806 313 A HN 0.649 nan 8.150 nan 0.000 0.451 314 T N -4.875 109.839 114.554 0.268 0.000 3.051 314 T HA -0.005 4.346 4.350 0.002 0.000 0.255 314 T C 1.695 176.577 174.700 0.304 0.000 1.085 314 T CA 0.880 63.135 62.100 0.257 0.000 1.109 314 T CB -0.427 68.520 68.868 0.132 0.000 0.921 314 T HN 0.389 nan 8.240 nan 0.000 0.488 315 Y N 1.703 122.123 120.300 0.201 0.000 2.070 315 Y HA -0.083 4.468 4.550 0.002 0.000 0.279 315 Y C 1.655 177.648 175.900 0.155 0.000 1.134 315 Y CA 1.108 59.263 58.100 0.091 0.000 1.113 315 Y CB -0.769 37.666 38.460 -0.041 0.000 0.981 315 Y HN 0.254 nan 8.280 nan 0.000 0.487 316 W N 0.296 121.828 121.300 0.387 0.000 2.632 316 W HA -0.053 4.608 4.660 0.002 0.000 0.248 316 W C 1.870 178.569 176.519 0.300 0.000 1.259 316 W CA 0.617 58.203 57.345 0.401 0.000 1.288 316 W CB -0.360 29.385 29.460 0.475 0.000 1.136 316 W HN 0.096 nan 8.180 nan 0.000 0.640 317 I N -0.811 120.012 120.570 0.421 0.000 3.462 317 I HA 0.016 4.187 4.170 0.002 0.000 0.290 317 I C 2.478 178.687 176.117 0.153 0.000 1.236 317 I CA 0.536 62.006 61.300 0.284 0.000 1.418 317 I CB -0.182 38.005 38.000 0.311 0.000 1.102 317 I HN -0.087 nan 8.210 nan 0.000 0.441 318 R N 0.795 121.340 120.500 0.076 0.000 2.062 318 R HA 0.012 4.353 4.340 0.002 0.000 0.218 318 R C 1.902 178.114 176.300 -0.147 0.000 1.161 318 R CA 0.671 56.756 56.100 -0.024 0.000 0.994 318 R CB 0.277 30.560 30.300 -0.028 0.000 0.888 318 R HN 0.057 nan 8.270 nan 0.000 0.442 319 E N -0.431 119.558 120.200 -0.351 0.000 2.478 319 E HA -0.095 4.256 4.350 0.002 0.000 0.198 319 E C 0.361 176.384 176.600 -0.960 0.000 1.046 319 E CA 0.900 56.864 56.400 -0.726 0.000 0.870 319 E CB 0.337 29.319 29.700 -1.198 0.000 0.818 319 E HN 0.338 nan 8.360 nan 0.000 0.527 320 F N -0.985 118.963 119.950 -0.004 0.000 2.974 320 F HA 0.143 4.671 4.527 0.002 0.000 0.357 320 F C 0.359 176.228 175.800 0.115 0.000 1.114 320 F CA -0.543 57.512 58.000 0.091 0.000 1.099 320 F CB 0.647 39.763 39.000 0.194 0.000 1.205 320 F HN -0.214 nan 8.300 nan 0.000 0.535 321 D N 2.535 123.061 120.400 0.210 0.000 2.882 321 D HA -0.230 4.411 4.640 0.002 0.000 0.229 321 D C 0.328 176.772 176.300 0.240 0.000 1.167 321 D CA 0.793 54.902 54.000 0.181 0.000 0.759 321 D CB -0.964 39.925 40.800 0.148 0.000 1.088 321 D HN 0.544 nan 8.370 nan 0.000 0.425 322 I N -2.961 117.742 120.570 0.221 0.000 2.948 322 I HA 0.053 4.224 4.170 0.002 0.000 0.290 322 I C 0.726 176.919 176.117 0.125 0.000 1.226 322 I CA 0.360 61.741 61.300 0.135 0.000 1.413 322 I CB 0.626 38.617 38.000 -0.017 0.000 1.352 322 I HN -0.123 nan 8.210 nan 0.000 0.597 323 D N 4.151 124.643 120.400 0.153 0.000 2.402 323 D HA 0.308 4.950 4.640 0.002 0.000 0.216 323 D C 0.518 177.051 176.300 0.388 0.000 1.128 323 D CA 0.156 54.289 54.000 0.221 0.000 0.833 323 D CB 0.993 41.844 40.800 0.085 0.000 0.971 323 D HN 0.860 nan 8.370 nan 0.000 0.503 324 G N 0.171 109.089 108.800 0.198 0.000 2.550 324 G HA2 0.449 4.411 3.960 0.002 0.000 0.293 324 G HA3 0.449 4.411 3.960 0.002 0.000 0.293 324 G C -2.287 172.574 174.900 -0.064 0.000 1.402 324 G CA -0.925 44.306 45.100 0.218 0.000 0.784 324 G HN 0.108 nan 8.290 nan 0.000 0.482 325 W N 0.246 121.588 121.300 0.069 0.000 3.326 325 W HA 0.572 5.233 4.660 0.002 0.000 0.333 325 W C -0.147 176.221 176.519 -0.252 0.000 1.108 325 W CA -0.851 56.494 57.345 -0.000 0.000 1.245 325 W CB 2.094 31.660 29.460 0.177 0.000 1.331 325 W HN 0.354 nan 8.180 nan 0.000 0.464 326 R N 3.812 124.319 120.500 0.012 0.000 2.368 326 R HA 0.560 4.902 4.340 0.002 0.000 0.302 326 R C -1.020 175.111 176.300 -0.281 0.000 1.002 326 R CA -0.566 55.325 56.100 -0.349 0.000 0.929 326 R CB 1.066 31.081 30.300 -0.476 0.000 1.073 326 R HN 0.652 nan 8.270 nan 0.000 0.464 327 L N 3.558 124.475 121.223 -0.510 0.000 2.295 327 L HA 0.282 4.624 4.340 0.002 0.000 0.281 327 L C -0.032 176.623 176.870 -0.359 0.000 1.018 327 L CA -0.885 53.640 54.840 -0.524 0.000 0.841 327 L CB 1.336 42.838 42.059 -0.929 0.000 1.218 327 L HN 0.428 nan 8.230 nan 0.000 0.424 328 D N 2.442 122.720 120.400 -0.204 0.000 2.417 328 D HA 0.192 4.833 4.640 0.002 0.000 0.250 328 D C 0.651 176.890 176.300 -0.102 0.000 1.166 328 D CA 0.261 54.191 54.000 -0.117 0.000 0.881 328 D CB 0.911 41.677 40.800 -0.056 0.000 1.164 328 D HN 0.325 nan 8.370 nan 0.000 0.467 329 V N 2.934 122.824 119.914 -0.041 0.000 5.616 329 V HA -0.305 3.817 4.120 0.002 0.000 0.301 329 V C 1.547 177.667 176.094 0.043 0.000 0.564 329 V CA 0.918 63.246 62.300 0.046 0.000 0.653 329 V CB -2.475 29.462 31.823 0.189 0.000 0.372 329 V HN 0.731 nan 8.190 nan 0.000 1.029 330 A N 1.615 124.394 122.820 -0.068 0.000 1.969 330 A HA -0.141 4.180 4.320 0.002 0.000 0.218 330 A C 1.951 179.637 177.584 0.170 0.000 1.169 330 A CA 1.617 53.665 52.037 0.018 0.000 0.635 330 A CB -0.359 18.292 19.000 -0.582 0.000 0.810 330 A HN 1.059 nan 8.150 nan 0.000 0.445 331 N N 0.297 118.924 118.700 -0.121 0.000 2.512 331 N HA -0.115 4.626 4.740 0.002 0.000 0.183 331 N C 0.786 176.461 175.510 0.275 0.000 1.073 331 N CA 1.211 54.153 53.050 -0.179 0.000 0.911 331 N CB -0.490 37.736 38.487 -0.435 0.000 0.964 331 N HN 0.626 nan 8.380 nan 0.000 0.447 332 E N -0.278 120.063 120.200 0.234 0.000 2.419 332 E HA 0.270 4.622 4.350 0.002 0.000 0.190 332 E C -0.281 176.452 176.600 0.222 0.000 1.040 332 E CA -0.145 56.389 56.400 0.224 0.000 0.900 332 E CB 0.340 30.123 29.700 0.139 0.000 1.054 332 E HN 0.395 nan 8.360 nan 0.000 0.462 333 I N 1.824 122.590 120.570 0.327 0.000 2.433 333 I HA 0.053 4.225 4.170 0.002 0.000 0.292 333 I C -0.387 175.852 176.117 0.203 0.000 1.001 333 I CA -1.203 60.178 61.300 0.136 0.000 1.119 333 I CB 1.566 39.512 38.000 -0.090 0.000 1.289 333 I HN 0.025 nan 8.210 nan 0.000 0.438 334 D N 4.219 124.672 120.400 0.088 0.000 2.502 334 D HA -0.117 4.524 4.640 0.002 0.000 0.249 334 D C 0.957 177.386 176.300 0.215 0.000 1.188 334 D CA 0.198 54.304 54.000 0.177 0.000 0.890 334 D CB 0.536 41.395 40.800 0.098 0.000 1.140 334 D HN 0.453 nan 8.370 nan 0.000 0.505 335 H N 1.100 120.278 119.070 0.180 0.000 2.444 335 H HA -0.254 4.303 4.556 0.002 0.000 0.294 335 H C 1.716 177.128 175.328 0.139 0.000 1.125 335 H CA 1.996 58.159 56.048 0.192 0.000 1.230 335 H CB -0.154 29.630 29.762 0.037 0.000 1.361 335 H HN 0.543 nan 8.280 nan 0.000 0.508 336 Q N -0.104 119.821 119.800 0.208 0.000 2.014 336 Q HA -0.182 4.159 4.340 0.002 0.000 0.207 336 Q C 2.190 178.258 176.000 0.115 0.000 0.993 336 Q CA 1.911 57.793 55.803 0.131 0.000 0.850 336 Q CB -1.003 27.791 28.738 0.093 0.000 0.916 336 Q HN 0.535 nan 8.270 nan 0.000 0.417 337 F N -0.809 119.084 119.950 -0.094 0.000 2.091 337 F HA -0.242 4.286 4.527 0.002 0.000 0.299 337 F C 1.688 177.462 175.800 -0.044 0.000 1.103 337 F CA 2.051 59.941 58.000 -0.183 0.000 1.228 337 F CB -0.615 38.112 39.000 -0.455 0.000 0.984 337 F HN 0.228 nan 8.300 nan 0.000 0.477 338 W N 0.792 122.209 121.300 0.196 0.000 2.350 338 W HA -0.184 4.477 4.660 0.002 0.000 0.289 338 W C 2.479 179.041 176.519 0.072 0.000 1.215 338 W CA 1.003 58.425 57.345 0.128 0.000 1.236 338 W CB -0.342 29.182 29.460 0.107 0.000 1.130 338 W HN -0.035 nan 8.180 nan 0.000 0.541 339 R N 0.372 121.014 120.500 0.236 0.000 2.148 339 R HA -0.061 4.280 4.340 0.002 0.000 0.223 339 R C 1.649 177.994 176.300 0.076 0.000 1.088 339 R CA 1.162 57.348 56.100 0.142 0.000 0.985 339 R CB -0.573 29.787 30.300 0.099 0.000 0.880 339 R HN 0.328 nan 8.270 nan 0.000 0.451 340 E N 0.513 120.712 120.200 -0.002 0.000 2.112 340 E HA -0.123 4.228 4.350 0.002 0.000 0.190 340 E C 1.573 178.112 176.600 -0.101 0.000 0.979 340 E CA 0.710 57.059 56.400 -0.086 0.000 0.814 340 E CB -0.094 29.500 29.700 -0.176 0.000 0.762 340 E HN 0.212 nan 8.360 nan 0.000 0.460 341 F N 2.305 122.080 119.950 -0.292 0.000 2.075 341 F HA -0.190 4.339 4.527 0.002 0.000 0.297 341 F C 2.602 178.412 175.800 0.018 0.000 1.113 341 F CA 1.864 59.760 58.000 -0.173 0.000 1.218 341 F CB -0.076 38.945 39.000 0.036 0.000 0.984 341 F HN -0.203 nan 8.300 nan 0.000 0.472 342 R N 0.232 120.884 120.500 0.253 0.000 2.105 342 R HA -0.207 4.134 4.340 0.002 0.000 0.239 342 R C 2.149 178.462 176.300 0.022 0.000 1.135 342 R CA 1.994 58.179 56.100 0.142 0.000 0.967 342 R CB -0.476 29.926 30.300 0.170 0.000 0.861 342 R HN 0.445 nan 8.270 nan 0.000 0.442 343 Q N -0.244 119.561 119.800 0.008 0.000 2.079 343 Q HA -0.096 4.245 4.340 0.002 0.000 0.200 343 Q C 2.168 178.144 176.000 -0.039 0.000 0.974 343 Q CA 1.575 57.372 55.803 -0.011 0.000 0.840 343 Q CB -0.057 28.676 28.738 -0.008 0.000 0.898 343 Q HN 0.510 nan 8.270 nan 0.000 0.430 344 A N 0.607 123.375 122.820 -0.088 0.000 1.832 344 A HA -0.158 4.163 4.320 0.002 0.000 0.214 344 A C 2.310 179.843 177.584 -0.086 0.000 1.200 344 A CA 1.749 53.727 52.037 -0.098 0.000 0.610 344 A CB -1.214 17.692 19.000 -0.158 0.000 0.842 344 A HN 0.341 nan 8.150 nan 0.000 0.444 345 V N -2.087 117.730 119.914 -0.162 0.000 2.407 345 V HA -0.184 3.937 4.120 0.002 0.000 0.248 345 V C 1.824 177.928 176.094 0.017 0.000 1.055 345 V CA 2.436 64.693 62.300 -0.071 0.000 1.049 345 V CB -0.776 30.963 31.823 -0.139 0.000 0.662 345 V HN 0.372 nan 8.190 nan 0.000 0.455 346 K N 0.711 121.116 120.400 0.008 0.000 2.432 346 K HA 0.282 4.603 4.320 0.002 0.000 0.196 346 K C 2.126 178.744 176.600 0.030 0.000 1.038 346 K CA 1.177 57.485 56.287 0.035 0.000 0.986 346 K CB -0.154 32.361 32.500 0.025 0.000 0.782 346 K HN 0.672 nan 8.250 nan 0.000 0.485 347 A N 0.827 123.657 122.820 0.016 0.000 1.984 347 A HA 0.042 4.363 4.320 0.002 0.000 0.214 347 A C 2.080 179.680 177.584 0.026 0.000 1.173 347 A CA 0.323 52.371 52.037 0.017 0.000 0.673 347 A CB -0.165 18.839 19.000 0.006 0.000 0.830 347 A HN 0.150 nan 8.150 nan 0.000 0.453 348 L N -1.080 120.162 121.223 0.032 0.000 2.013 348 L HA 0.077 4.418 4.340 0.002 0.000 0.204 348 L C 1.035 177.937 176.870 0.054 0.000 1.081 348 L CA 1.370 56.237 54.840 0.044 0.000 0.751 348 L CB -0.030 42.065 42.059 0.060 0.000 0.901 348 L HN 0.317 nan 8.230 nan 0.000 0.440 349 K N -0.458 119.986 120.400 0.074 0.000 2.687 349 K HA 0.223 4.544 4.320 0.002 0.000 0.197 349 K C -2.097 174.568 176.600 0.107 0.000 1.049 349 K CA -1.653 54.684 56.287 0.084 0.000 1.030 349 K CB 1.543 34.102 32.500 0.098 0.000 1.261 349 K HN -0.106 nan 8.250 nan 0.000 0.565 350 P HA -0.200 nan 4.420 nan 0.000 0.218 350 P C 0.179 177.569 177.300 0.151 0.000 1.147 350 P CA 1.222 64.379 63.100 0.096 0.000 0.827 350 P CB 0.268 32.011 31.700 0.072 0.000 0.778 351 D N -1.596 118.924 120.400 0.199 0.000 2.349 351 D HA 0.008 4.649 4.640 0.002 0.000 0.224 351 D C 0.320 176.921 176.300 0.501 0.000 1.029 351 D CA 0.206 54.423 54.000 0.362 0.000 0.879 351 D CB -0.186 40.802 40.800 0.314 0.000 0.906 351 D HN -0.010 nan 8.370 nan 0.000 0.528 352 V N 1.394 121.513 119.914 0.342 0.000 2.763 352 V HA -0.148 3.974 4.120 0.002 0.000 0.306 352 V C 0.088 176.423 176.094 0.402 0.000 1.059 352 V CA -0.055 62.472 62.300 0.379 0.000 1.138 352 V CB 0.267 32.265 31.823 0.292 0.000 0.940 352 V HN 0.095 nan 8.190 nan 0.000 0.489 353 Y N 5.430 125.903 120.300 0.289 0.000 2.367 353 Y HA 0.533 5.084 4.550 0.002 0.000 0.342 353 Y C 0.057 175.975 175.900 0.029 0.000 0.979 353 Y CA -0.853 57.299 58.100 0.086 0.000 1.161 353 Y CB 0.894 39.378 38.460 0.039 0.000 1.155 353 Y HN 0.527 nan 8.280 nan 0.000 0.503 354 I N 8.338 128.711 120.570 -0.327 0.000 2.291 354 I HA 0.198 4.370 4.170 0.002 0.000 0.290 354 I C -0.974 174.688 176.117 -0.759 0.000 1.050 354 I CA -0.427 60.690 61.300 -0.305 0.000 1.245 354 I CB 0.715 38.691 38.000 -0.040 0.000 1.405 354 I HN 0.482 nan 8.210 nan 0.000 0.478 355 L N 6.626 127.353 121.223 -0.828 0.000 2.317 355 L HA 0.848 5.189 4.340 0.002 0.000 0.281 355 L C 0.096 176.337 176.870 -1.049 0.000 1.024 355 L CA 0.057 54.313 54.840 -0.973 0.000 0.810 355 L CB 1.604 43.071 42.059 -0.987 0.000 1.240 355 L HN 0.519 nan 8.230 nan 0.000 0.427 356 G N 2.774 110.890 108.800 -1.140 0.000 2.461 356 G HA2 0.444 4.405 3.960 0.002 0.000 0.323 356 G HA3 0.444 4.405 3.960 0.002 0.000 0.323 356 G C -1.218 173.262 174.900 -0.701 0.000 1.229 356 G CA -0.534 43.803 45.100 -1.271 0.000 0.941 356 G HN 0.751 nan 8.290 nan 0.000 0.477 357 E N 1.760 121.649 120.200 -0.518 0.000 2.070 357 E HA 0.405 4.756 4.350 0.002 0.000 0.282 357 E C -0.682 175.803 176.600 -0.192 0.000 1.104 357 E CA -0.245 56.007 56.400 -0.247 0.000 0.876 357 E CB 0.255 29.903 29.700 -0.086 0.000 1.055 357 E HN 0.287 nan 8.360 nan 0.000 0.401 358 I N 5.172 125.637 120.570 -0.175 0.000 2.540 358 I HA 0.145 4.316 4.170 0.002 0.000 0.280 358 I C -0.703 175.365 176.117 -0.082 0.000 1.083 358 I CA -0.729 60.410 61.300 -0.267 0.000 1.080 358 I CB 0.981 38.669 38.000 -0.519 0.000 1.205 358 I HN 0.704 nan 8.210 nan 0.000 0.459 359 W N 4.612 125.748 121.300 -0.273 0.000 3.310 359 W HA 0.064 4.725 4.660 0.002 0.000 0.259 359 W C 0.939 177.460 176.519 0.003 0.000 1.324 359 W CA -0.031 57.245 57.345 -0.116 0.000 1.636 359 W CB -0.897 28.381 29.460 -0.303 0.000 1.104 359 W HN 0.595 nan 8.180 nan 0.000 0.722 360 H N -4.038 115.183 119.070 0.251 0.000 3.038 360 H HA 0.348 4.905 4.556 0.002 0.000 0.289 360 H C -0.729 174.741 175.328 0.238 0.000 1.510 360 H CA -1.521 54.655 56.048 0.214 0.000 1.227 360 H CB -0.002 29.868 29.762 0.180 0.000 1.880 360 H HN -0.317 nan 8.280 nan 0.000 0.594 361 D N -0.304 120.440 120.400 0.573 0.000 2.472 361 D HA 0.203 4.844 4.640 0.002 0.000 0.248 361 D C 0.078 176.782 176.300 0.674 0.000 1.174 361 D CA 0.675 54.956 54.000 0.468 0.000 0.883 361 D CB 0.377 41.339 40.800 0.269 0.000 1.149 361 D HN 0.767 nan 8.370 nan 0.000 0.488 362 A N 5.222 128.417 122.820 0.625 0.000 2.701 362 A HA 0.080 4.402 4.320 0.002 0.000 0.297 362 A C 1.622 179.640 177.584 0.723 0.000 1.197 362 A CA -0.445 52.062 52.037 0.783 0.000 0.963 362 A CB -0.068 19.193 19.000 0.435 0.000 1.175 362 A HN 0.554 nan 8.150 nan 0.000 0.531 363 M N 0.958 120.865 119.600 0.512 0.000 2.082 363 M HA -0.063 4.419 4.480 0.002 0.000 0.258 363 M C -1.025 175.396 176.300 0.201 0.000 1.069 363 M CA 1.400 56.896 55.300 0.326 0.000 1.102 363 M CB -1.733 30.936 32.600 0.115 0.000 1.336 363 M HN 0.167 nan 8.290 nan 0.000 0.404 364 P HA -0.182 nan 4.420 nan 0.000 0.220 364 P C 1.124 178.274 177.300 -0.250 0.000 1.144 364 P CA 1.336 64.320 63.100 -0.194 0.000 0.800 364 P CB -0.337 31.022 31.700 -0.568 0.000 0.772 365 W N -1.856 119.463 121.300 0.032 0.000 3.107 365 W HA 0.308 4.969 4.660 0.002 0.000 0.293 365 W C 0.499 176.939 176.519 -0.132 0.000 1.239 365 W CA 0.060 57.245 57.345 -0.265 0.000 1.653 365 W CB 0.156 29.317 29.460 -0.499 0.000 1.068 365 W HN -0.114 nan 8.180 nan 0.000 0.615 366 L N 1.481 122.849 121.223 0.242 0.000 3.084 366 L HA 0.315 4.656 4.340 0.002 0.000 0.238 366 L C 1.415 178.398 176.870 0.188 0.000 1.327 366 L CA -0.017 54.964 54.840 0.235 0.000 1.094 366 L CB -0.077 42.011 42.059 0.049 0.000 1.477 366 L HN -0.187 nan 8.230 nan 0.000 0.514 367 R N 0.300 120.944 120.500 0.241 0.000 2.362 367 R HA 0.263 4.604 4.340 0.002 0.000 0.227 367 R C 1.249 177.770 176.300 0.369 0.000 0.905 367 R CA 0.619 56.854 56.100 0.226 0.000 1.067 367 R CB 0.911 31.291 30.300 0.133 0.000 1.078 367 R HN 0.567 nan 8.270 nan 0.000 0.516 368 G N 2.219 111.305 108.800 0.476 0.000 2.179 368 G HA2 -0.235 3.726 3.960 0.002 0.000 0.220 368 G HA3 -0.235 3.726 3.960 0.002 0.000 0.220 368 G C 0.457 175.377 174.900 0.033 0.000 0.990 368 G CA 0.404 45.612 45.100 0.179 0.000 0.646 368 G HN 0.510 nan 8.290 nan 0.000 0.517 369 D N -0.598 119.848 120.400 0.076 0.000 2.417 369 D HA 0.166 4.807 4.640 0.002 0.000 0.207 369 D C 1.455 177.787 176.300 0.055 0.000 1.075 369 D CA 0.776 54.809 54.000 0.054 0.000 0.851 369 D CB 0.232 41.073 40.800 0.067 0.000 0.976 369 D HN 0.531 nan 8.370 nan 0.000 0.505 370 Q N -0.738 119.078 119.800 0.026 0.000 2.160 370 Q HA 0.251 4.592 4.340 0.002 0.000 0.166 370 Q C -0.313 175.747 176.000 0.100 0.000 0.592 370 Q CA -0.411 55.388 55.803 -0.006 0.000 0.711 370 Q CB 0.619 29.175 28.738 -0.303 0.000 1.157 370 Q HN -0.012 nan 8.270 nan 0.000 0.463 371 F N 1.487 121.416 119.950 -0.034 0.000 2.368 371 F HA 0.195 4.723 4.527 0.002 0.000 0.315 371 F C 1.033 176.747 175.800 -0.144 0.000 1.145 371 F CA -0.909 56.992 58.000 -0.164 0.000 1.095 371 F CB 0.263 39.114 39.000 -0.247 0.000 1.286 371 F HN 0.199 nan 8.300 nan 0.000 0.530 372 D N -0.199 120.156 120.400 -0.074 0.000 2.355 372 D HA 0.412 5.053 4.640 0.002 0.000 0.206 372 D C 0.341 176.619 176.300 -0.038 0.000 1.010 372 D CA 0.726 54.616 54.000 -0.182 0.000 0.875 372 D CB 0.902 41.456 40.800 -0.411 0.000 0.966 372 D HN 0.470 nan 8.370 nan 0.000 0.512 373 A N -0.348 122.375 122.820 -0.162 0.000 2.415 373 A HA 0.482 4.803 4.320 0.002 0.000 0.294 373 A C -1.427 176.001 177.584 -0.259 0.000 1.019 373 A CA -0.381 51.571 52.037 -0.142 0.000 0.603 373 A CB 0.493 19.437 19.000 -0.094 0.000 1.382 373 A HN 0.028 nan 8.150 nan 0.000 0.483 374 V N -2.605 117.178 119.914 -0.220 0.000 3.158 374 V HA 0.734 4.855 4.120 0.002 0.000 0.311 374 V C 0.101 176.061 176.094 -0.224 0.000 1.181 374 V CA -1.100 61.031 62.300 -0.283 0.000 1.054 374 V CB 1.930 33.640 31.823 -0.188 0.000 1.085 374 V HN 0.931 nan 8.190 nan 0.000 0.446 375 M N 3.015 122.456 119.600 -0.265 0.000 3.070 375 M HA 0.188 4.669 4.480 0.002 0.000 0.275 375 M C 0.506 176.608 176.300 -0.330 0.000 1.510 375 M CA 0.098 55.254 55.300 -0.240 0.000 1.608 375 M CB -1.092 31.328 32.600 -0.300 0.000 1.266 375 M HN 0.788 nan 8.290 nan 0.000 0.514 376 N N 1.937 120.505 118.700 -0.221 0.000 2.253 376 N HA -0.152 4.589 4.740 0.002 0.000 0.291 376 N C 0.057 175.388 175.510 -0.299 0.000 1.309 376 N CA 0.707 53.648 53.050 -0.183 0.000 1.097 376 N CB -0.005 38.412 38.487 -0.116 0.000 1.499 376 N HN 0.411 nan 8.380 nan 0.000 0.484 377 Y N 2.763 122.916 120.300 -0.246 0.000 2.420 377 Y HA 0.072 4.624 4.550 0.002 0.000 0.292 377 Y C -0.485 175.362 175.900 -0.087 0.000 1.119 377 Y CA 0.442 58.365 58.100 -0.296 0.000 1.229 377 Y CB -0.461 37.681 38.460 -0.530 0.000 1.026 377 Y HN 0.487 nan 8.280 nan 0.000 0.554 378 P HA -0.198 nan 4.420 nan 0.000 0.217 378 P C 1.849 179.201 177.300 0.086 0.000 1.150 378 P CA 1.309 64.491 63.100 0.137 0.000 0.832 378 P CB 0.001 31.800 31.700 0.165 0.000 0.787 379 L N -0.037 121.216 121.223 0.050 0.000 2.005 379 L HA -0.052 4.289 4.340 0.002 0.000 0.207 379 L C 2.565 179.456 176.870 0.035 0.000 1.072 379 L CA 2.382 57.239 54.840 0.029 0.000 0.744 379 L CB -1.360 40.698 42.059 -0.001 0.000 0.895 379 L HN -0.099 nan 8.230 nan 0.000 0.433 380 A N -0.382 122.428 122.820 -0.017 0.000 1.927 380 A HA -0.363 3.959 4.320 0.002 0.000 0.220 380 A C 1.963 179.564 177.584 0.028 0.000 1.185 380 A CA 2.386 54.408 52.037 -0.026 0.000 0.639 380 A CB -1.316 17.612 19.000 -0.120 0.000 0.820 380 A HN 0.665 nan 8.150 nan 0.000 0.451 381 D N -0.680 119.759 120.400 0.064 0.000 2.116 381 D HA -0.094 4.547 4.640 0.002 0.000 0.193 381 D C 2.180 178.520 176.300 0.066 0.000 0.998 381 D CA 1.871 55.919 54.000 0.081 0.000 0.836 381 D CB -0.148 40.717 40.800 0.107 0.000 0.951 381 D HN 0.439 nan 8.370 nan 0.000 0.449 382 A N 0.226 123.102 122.820 0.092 0.000 1.930 382 A HA 0.023 4.344 4.320 0.002 0.000 0.217 382 A C 2.235 179.933 177.584 0.189 0.000 1.175 382 A CA 1.934 54.072 52.037 0.168 0.000 0.627 382 A CB -0.864 18.230 19.000 0.157 0.000 0.815 382 A HN 0.294 nan 8.150 nan 0.000 0.443 383 A N -0.024 122.867 122.820 0.119 0.000 1.858 383 A HA -0.038 4.283 4.320 0.002 0.000 0.216 383 A C 2.145 179.655 177.584 -0.123 0.000 1.190 383 A CA 1.487 53.462 52.037 -0.104 0.000 0.617 383 A CB -0.672 18.338 19.000 0.017 0.000 0.827 383 A HN 0.461 nan 8.150 nan 0.000 0.443 384 L N -1.234 119.967 121.223 -0.038 0.000 2.131 384 L HA -0.139 4.202 4.340 0.002 0.000 0.210 384 L C 2.791 179.619 176.870 -0.070 0.000 1.092 384 L CA 1.231 56.050 54.840 -0.036 0.000 0.759 384 L CB -0.526 41.526 42.059 -0.012 0.000 0.903 384 L HN 0.388 nan 8.230 nan 0.000 0.435 385 R N -0.611 119.850 120.500 -0.065 0.000 2.148 385 R HA -0.167 4.174 4.340 0.002 0.000 0.227 385 R C 2.146 178.373 176.300 -0.121 0.000 1.103 385 R CA 1.362 57.426 56.100 -0.060 0.000 0.983 385 R CB -0.037 30.259 30.300 -0.005 0.000 0.874 385 R HN 0.254 nan 8.270 nan 0.000 0.451 386 F N -0.552 119.083 119.950 -0.525 0.000 2.222 386 F HA 0.042 4.570 4.527 0.002 0.000 0.285 386 F C 1.461 176.873 175.800 -0.648 0.000 1.068 386 F CA 0.876 58.391 58.000 -0.810 0.000 1.265 386 F CB -0.446 37.459 39.000 -1.825 0.000 1.087 386 F HN -0.188 nan 8.300 nan 0.000 0.511 387 F N 0.403 120.062 119.950 -0.485 0.000 2.234 387 F HA 0.165 4.693 4.527 0.002 0.000 0.296 387 F C 2.332 177.957 175.800 -0.293 0.000 1.089 387 F CA 0.977 58.715 58.000 -0.435 0.000 1.343 387 F CB -1.379 37.454 39.000 -0.278 0.000 1.040 387 F HN 0.088 nan 8.300 nan 0.000 0.498 388 A N 0.365 123.154 122.820 -0.052 0.000 1.865 388 A HA -0.031 4.290 4.320 0.002 0.000 0.216 388 A C 2.127 179.662 177.584 -0.082 0.000 1.315 388 A CA 0.793 52.792 52.037 -0.063 0.000 0.605 388 A CB -0.636 18.339 19.000 -0.042 0.000 0.984 388 A HN 0.169 nan 8.150 nan 0.000 0.470 389 K N -0.424 119.931 120.400 -0.075 0.000 2.209 389 K HA -0.088 4.233 4.320 0.002 0.000 0.204 389 K C -0.318 176.232 176.600 -0.083 0.000 1.048 389 K CA 1.044 57.293 56.287 -0.063 0.000 0.940 389 K CB -0.156 32.317 32.500 -0.045 0.000 0.729 389 K HN 0.595 nan 8.250 nan 0.000 0.451 390 E N 0.380 120.495 120.200 -0.142 0.000 2.476 390 E HA -0.260 4.091 4.350 0.002 0.000 0.251 390 E C 0.114 176.654 176.600 -0.100 0.000 1.130 390 E CA 0.310 56.599 56.400 -0.186 0.000 0.736 390 E CB -0.884 28.731 29.700 -0.140 0.000 1.298 390 E HN 0.334 nan 8.360 nan 0.000 0.400 391 D N 0.158 120.517 120.400 -0.068 0.000 2.088 391 D HA -0.096 4.545 4.640 0.002 0.000 0.196 391 D C 1.504 177.801 176.300 -0.005 0.000 0.983 391 D CA 1.809 55.791 54.000 -0.029 0.000 0.846 391 D CB -0.023 40.766 40.800 -0.019 0.000 0.992 391 D HN 0.425 nan 8.370 nan 0.000 0.448 392 M N -0.368 119.245 119.600 0.022 0.000 1.801 392 M HA 0.209 4.690 4.480 0.002 0.000 0.198 392 M C 0.852 177.229 176.300 0.128 0.000 1.248 392 M CA -0.385 54.951 55.300 0.060 0.000 0.893 392 M CB 0.447 33.085 32.600 0.064 0.000 1.199 392 M HN -0.040 nan 8.290 nan 0.000 0.482 393 S N -0.792 114.991 115.700 0.138 0.000 2.776 393 S HA 0.740 5.211 4.470 0.002 0.000 0.306 393 S C 0.765 175.493 174.600 0.214 0.000 1.114 393 S CA -0.370 57.947 58.200 0.196 0.000 0.973 393 S CB 1.158 64.413 63.200 0.092 0.000 1.250 393 S HN 0.808 nan 8.310 nan 0.000 0.549 394 A N 0.659 123.611 122.820 0.219 0.000 1.930 394 A HA 0.143 4.464 4.320 0.002 0.000 0.215 394 A C 2.337 179.894 177.584 -0.045 0.000 1.176 394 A CA 1.647 53.702 52.037 0.029 0.000 0.632 394 A CB -1.354 17.784 19.000 0.229 0.000 0.819 394 A HN 0.746 nan 8.150 nan 0.000 0.445 395 S N -0.761 114.940 115.700 0.001 0.000 2.395 395 S HA -0.079 4.393 4.470 0.002 0.000 0.225 395 S C 1.875 176.421 174.600 -0.090 0.000 1.027 395 S CA 1.173 59.352 58.200 -0.034 0.000 0.965 395 S CB -0.208 62.989 63.200 -0.005 0.000 0.812 395 S HN 0.662 nan 8.310 nan 0.000 0.482 396 E N -0.160 120.005 120.200 -0.058 0.000 2.072 396 E HA -0.105 4.246 4.350 0.002 0.000 0.191 396 E C 1.701 178.234 176.600 -0.111 0.000 0.985 396 E CA 1.017 57.377 56.400 -0.067 0.000 0.801 396 E CB -0.208 29.481 29.700 -0.019 0.000 0.750 396 E HN 0.547 nan 8.360 nan 0.000 0.452 397 F N 1.762 121.510 119.950 -0.336 0.000 2.102 397 F HA -0.129 4.399 4.527 0.002 0.000 0.298 397 F C 2.185 177.661 175.800 -0.540 0.000 1.105 397 F CA 1.365 59.069 58.000 -0.494 0.000 1.239 397 F CB -0.523 37.906 39.000 -0.951 0.000 0.991 397 F HN -0.071 nan 8.300 nan 0.000 0.474 398 A N -0.091 122.321 122.820 -0.681 0.000 1.933 398 A HA -0.172 4.150 4.320 0.002 0.000 0.218 398 A C 2.001 179.116 177.584 -0.781 0.000 1.175 398 A CA 1.954 53.352 52.037 -1.065 0.000 0.628 398 A CB -0.912 17.736 19.000 -0.586 0.000 0.814 398 A HN 0.445 nan 8.150 nan 0.000 0.444 399 D N -0.698 119.458 120.400 -0.407 0.000 2.085 399 D HA -0.130 4.511 4.640 0.002 0.000 0.199 399 D C 2.081 178.276 176.300 -0.176 0.000 0.981 399 D CA 1.525 55.395 54.000 -0.217 0.000 0.834 399 D CB -0.440 40.288 40.800 -0.122 0.000 0.992 399 D HN 0.495 nan 8.370 nan 0.000 0.457 400 R N 0.172 120.552 120.500 -0.199 0.000 2.170 400 R HA -0.149 4.192 4.340 0.002 0.000 0.242 400 R C 1.979 178.191 176.300 -0.146 0.000 1.145 400 R CA 0.891 56.905 56.100 -0.144 0.000 0.984 400 R CB -0.256 29.962 30.300 -0.135 0.000 0.869 400 R HN 0.067 nan 8.270 nan 0.000 0.455 401 L N -0.361 120.639 121.223 -0.372 0.000 2.068 401 L HA 0.009 4.350 4.340 0.002 0.000 0.204 401 L C 2.059 178.845 176.870 -0.140 0.000 1.076 401 L CA 1.481 56.106 54.840 -0.359 0.000 0.753 401 L CB -0.384 41.207 42.059 -0.779 0.000 0.910 401 L HN 0.247 nan 8.230 nan 0.000 0.439 402 M N -1.531 117.950 119.600 -0.198 0.000 2.460 402 M HA -0.162 4.319 4.480 0.002 0.000 0.263 402 M C 2.030 178.377 176.300 0.078 0.000 1.071 402 M CA 1.158 56.458 55.300 -0.001 0.000 1.096 402 M CB -1.049 31.558 32.600 0.011 0.000 1.408 402 M HN 0.372 nan 8.290 nan 0.000 0.463 403 H N 0.260 119.310 119.070 -0.034 0.000 2.343 403 H HA -0.083 4.474 4.556 0.002 0.000 0.307 403 H C 1.872 177.185 175.328 -0.024 0.000 1.045 403 H CA 2.758 58.809 56.048 0.005 0.000 1.281 403 H CB -0.206 29.575 29.762 0.032 0.000 1.425 403 H HN 0.049 nan 8.280 nan 0.000 0.540 404 V N -0.240 119.804 119.914 0.216 0.000 2.428 404 V HA -0.269 3.852 4.120 0.002 0.000 0.255 404 V C 2.527 178.653 176.094 0.054 0.000 1.080 404 V CA 1.931 64.311 62.300 0.133 0.000 1.083 404 V CB -1.290 30.641 31.823 0.180 0.000 0.665 404 V HN 0.309 nan 8.190 nan 0.000 0.461 405 L N -0.310 120.929 121.223 0.026 0.000 2.046 405 L HA -0.110 4.232 4.340 0.002 0.000 0.208 405 L C 2.709 179.470 176.870 -0.180 0.000 1.077 405 L CA 2.088 56.910 54.840 -0.030 0.000 0.747 405 L CB -0.964 41.057 42.059 -0.062 0.000 0.896 405 L HN 0.400 nan 8.230 nan 0.000 0.432 406 H N -1.922 116.962 119.070 -0.310 0.000 2.529 406 H HA 0.084 4.642 4.556 0.002 0.000 0.277 406 H C 2.109 177.177 175.328 -0.434 0.000 0.999 406 H CA 1.044 56.805 56.048 -0.477 0.000 1.256 406 H CB 0.116 29.247 29.762 -1.052 0.000 1.402 406 H HN 0.402 nan 8.280 nan 0.000 0.566 407 S N -0.043 115.466 115.700 -0.319 0.000 2.727 407 S HA -0.032 4.439 4.470 0.002 0.000 0.226 407 S C -0.157 174.144 174.600 -0.499 0.000 0.963 407 S CA 0.063 58.013 58.200 -0.418 0.000 0.950 407 S CB -0.490 62.426 63.200 -0.474 0.000 0.779 407 S HN 0.141 nan 8.310 nan 0.000 0.532 408 Y N 0.383 120.583 120.300 -0.167 0.000 2.597 408 Y HA 0.570 5.121 4.550 0.002 0.000 0.340 408 Y C -2.765 172.967 175.900 -0.280 0.000 1.097 408 Y CA -2.695 55.282 58.100 -0.205 0.000 1.037 408 Y CB 1.464 39.806 38.460 -0.197 0.000 1.305 408 Y HN -0.064 nan 8.280 nan 0.000 0.463 409 P HA 0.198 nan 4.420 nan 0.000 0.279 409 P C 0.117 177.154 177.300 -0.439 0.000 1.239 409 P CA -0.319 62.285 63.100 -0.827 0.000 0.789 409 P CB 1.701 32.310 31.700 -1.818 0.000 0.933 410 K N 2.015 122.352 120.400 -0.104 0.000 2.023 410 K HA -0.298 4.023 4.320 0.002 0.000 0.227 410 K C 2.210 178.782 176.600 -0.048 0.000 1.054 410 K CA 2.745 59.066 56.287 0.057 0.000 0.977 410 K CB -0.436 32.291 32.500 0.378 0.000 0.733 410 K HN 0.577 nan 8.250 nan 0.000 0.451 411 Q N 0.250 119.999 119.800 -0.086 0.000 2.242 411 Q HA -0.220 4.121 4.340 0.002 0.000 0.211 411 Q C 2.073 177.989 176.000 -0.139 0.000 0.992 411 Q CA 2.007 57.732 55.803 -0.130 0.000 0.889 411 Q CB -0.753 27.902 28.738 -0.138 0.000 0.913 411 Q HN 0.249 nan 8.270 nan 0.000 0.422 412 V N 2.422 122.080 119.914 -0.427 0.000 2.295 412 V HA -0.237 3.885 4.120 0.002 0.000 0.246 412 V C 2.093 178.016 176.094 -0.284 0.000 1.049 412 V CA 2.044 64.014 62.300 -0.551 0.000 1.024 412 V CB -0.619 30.733 31.823 -0.785 0.000 0.648 412 V HN 0.424 nan 8.190 nan 0.000 0.447 413 N N 0.076 118.641 118.700 -0.224 0.000 2.120 413 N HA -0.177 4.564 4.740 0.002 0.000 0.188 413 N C 1.766 177.235 175.510 -0.068 0.000 1.024 413 N CA 1.289 54.260 53.050 -0.132 0.000 0.852 413 N CB -0.323 38.113 38.487 -0.084 0.000 1.003 413 N HN 0.567 nan 8.380 nan 0.000 0.424 414 E N -0.054 120.118 120.200 -0.046 0.000 2.455 414 E HA -0.044 4.307 4.350 0.002 0.000 0.202 414 E C 0.491 177.095 176.600 0.007 0.000 1.045 414 E CA 0.513 56.905 56.400 -0.014 0.000 0.872 414 E CB 0.092 29.795 29.700 0.005 0.000 0.792 414 E HN 0.327 nan 8.360 nan 0.000 0.542 415 A N 0.067 122.901 122.820 0.022 0.000 2.624 415 A HA 0.510 4.831 4.320 0.002 0.000 0.287 415 A C 0.430 178.082 177.584 0.112 0.000 1.087 415 A CA -0.122 51.966 52.037 0.084 0.000 0.964 415 A CB 0.539 19.621 19.000 0.137 0.000 1.231 415 A HN 0.151 nan 8.150 nan 0.000 0.551 416 A N -0.220 122.620 122.820 0.034 0.000 2.511 416 A HA 0.445 4.767 4.320 0.002 0.000 0.242 416 A C -0.217 177.426 177.584 0.099 0.000 1.069 416 A CA 0.036 52.084 52.037 0.018 0.000 0.763 416 A CB -0.405 18.572 19.000 -0.038 0.000 1.001 416 A HN 0.652 nan 8.150 nan 0.000 0.498 417 F N 2.843 122.738 119.950 -0.092 0.000 2.652 417 F HA 0.162 4.690 4.527 0.002 0.000 0.352 417 F C 0.331 176.026 175.800 -0.176 0.000 1.259 417 F CA -0.683 57.234 58.000 -0.138 0.000 1.249 417 F CB -0.521 38.334 39.000 -0.241 0.000 1.628 417 F HN 0.625 nan 8.300 nan 0.000 0.654 418 N N 6.710 125.272 118.700 -0.230 0.000 2.549 418 N HA 0.186 4.927 4.740 0.002 0.000 0.267 418 N C -0.239 175.057 175.510 -0.356 0.000 1.182 418 N CA -0.272 52.638 53.050 -0.234 0.000 1.019 418 N CB 0.371 38.795 38.487 -0.105 0.000 1.380 418 N HN 0.553 nan 8.380 nan 0.000 0.505 419 L N -1.044 119.915 121.223 -0.441 0.000 2.376 419 L HA 0.551 4.892 4.340 0.002 0.000 0.267 419 L C 0.144 176.798 176.870 -0.359 0.000 1.035 419 L CA -0.843 53.734 54.840 -0.439 0.000 0.800 419 L CB 1.052 42.809 42.059 -0.503 0.000 1.290 419 L HN 0.333 nan 8.230 nan 0.000 0.462 420 L N -0.110 120.927 121.223 -0.310 0.000 2.878 420 L HA 0.553 4.894 4.340 0.002 0.000 0.253 420 L C 0.596 177.335 176.870 -0.219 0.000 1.135 420 L CA 0.400 55.094 54.840 -0.242 0.000 0.943 420 L CB 1.045 42.960 42.059 -0.240 0.000 1.307 420 L HN 0.969 nan 8.230 nan 0.000 0.545 421 G N -0.955 107.693 108.800 -0.255 0.000 2.506 421 G HA2 0.504 4.466 3.960 0.002 0.000 0.292 421 G HA3 0.504 4.466 3.960 0.002 0.000 0.292 421 G C -1.531 173.153 174.900 -0.359 0.000 1.425 421 G CA 0.385 45.343 45.100 -0.236 0.000 0.788 421 G HN -0.049 nan 8.290 nan 0.000 0.490 422 S N -2.197 113.173 115.700 -0.549 0.000 2.683 422 S HA 0.377 4.848 4.470 0.002 0.000 0.269 422 S C 0.833 174.822 174.600 -1.019 0.000 1.165 422 S CA 0.609 58.283 58.200 -0.877 0.000 0.840 422 S CB 0.157 63.150 63.200 -0.345 0.000 1.169 422 S HN 1.963 nan 8.310 nan 0.000 0.490 423 H N -0.179 118.512 119.070 -0.632 0.000 2.554 423 H HA 0.172 4.729 4.556 0.002 0.000 0.290 423 H C 0.355 175.682 175.328 -0.001 0.000 1.058 423 H CA 1.630 57.626 56.048 -0.088 0.000 1.224 423 H CB -0.407 29.399 29.762 0.074 0.000 1.359 423 H HN 0.471 nan 8.280 nan 0.000 0.589 424 D N 0.467 120.633 120.400 -0.391 0.000 2.440 424 D HA 0.083 4.724 4.640 0.002 0.000 0.216 424 D C 0.380 176.694 176.300 0.023 0.000 1.150 424 D CA 0.681 54.603 54.000 -0.130 0.000 0.832 424 D CB 0.735 41.478 40.800 -0.096 0.000 0.992 424 D HN 0.594 nan 8.370 nan 0.000 0.502 425 T N -2.196 112.345 114.554 -0.021 0.000 2.883 425 T HA 0.463 4.814 4.350 0.002 0.000 0.301 425 T C -3.090 171.609 174.700 -0.002 0.000 1.158 425 T CA -1.905 60.217 62.100 0.036 0.000 1.007 425 T CB 2.808 71.734 68.868 0.096 0.000 1.186 425 T HN -0.330 nan 8.240 nan 0.000 0.499 426 P HA 0.111 nan 4.420 nan 0.000 0.266 426 P C -0.199 177.109 177.300 0.013 0.000 1.193 426 P CA -0.342 62.771 63.100 0.021 0.000 0.770 426 P CB 0.416 32.127 31.700 0.019 0.000 0.836 427 R N 1.735 122.254 120.500 0.031 0.000 2.623 427 R HA 0.006 4.347 4.340 0.002 0.000 0.271 427 R C 1.512 177.822 176.300 0.016 0.000 1.043 427 R CA -0.399 55.725 56.100 0.040 0.000 1.083 427 R CB -0.141 30.185 30.300 0.043 0.000 0.974 427 R HN 0.466 nan 8.270 nan 0.000 0.436 428 L N 4.010 125.240 121.223 0.011 0.000 2.051 428 L HA -0.243 4.099 4.340 0.002 0.000 0.214 428 L C 2.003 178.874 176.870 0.001 0.000 1.076 428 L CA 1.781 56.612 54.840 -0.014 0.000 0.758 428 L CB -0.664 41.374 42.059 -0.035 0.000 0.890 428 L HN 0.687 nan 8.230 nan 0.000 0.433 429 L N -0.977 120.261 121.223 0.024 0.000 2.027 429 L HA -0.141 4.200 4.340 0.002 0.000 0.206 429 L C 2.656 179.527 176.870 0.001 0.000 1.074 429 L CA 2.423 57.275 54.840 0.019 0.000 0.745 429 L CB -1.178 40.898 42.059 0.029 0.000 0.898 429 L HN 0.588 nan 8.230 nan 0.000 0.433 430 T N -2.946 111.610 114.554 0.004 0.000 2.833 430 T HA -0.141 4.210 4.350 0.002 0.000 0.269 430 T C 1.773 176.469 174.700 -0.007 0.000 1.054 430 T CA 1.625 63.725 62.100 -0.000 0.000 1.135 430 T CB -0.850 68.022 68.868 0.006 0.000 0.869 430 T HN 0.156 nan 8.240 nan 0.000 0.466 431 V N 0.367 120.276 119.914 -0.008 0.000 2.970 431 V HA -0.017 4.104 4.120 0.002 0.000 0.260 431 V C 2.604 178.681 176.094 -0.028 0.000 1.100 431 V CA 1.032 63.323 62.300 -0.015 0.000 1.122 431 V CB -0.705 31.110 31.823 -0.014 0.000 0.721 431 V HN 0.664 nan 8.190 nan 0.000 0.483 432 C N 0.637 119.917 119.300 -0.033 0.000 2.791 432 C HA 0.478 4.939 4.460 0.002 0.000 0.270 432 C C 1.896 176.849 174.990 -0.062 0.000 1.257 432 C CA 0.165 59.149 59.018 -0.056 0.000 1.699 432 C CB -1.118 26.585 27.740 -0.061 0.000 1.904 432 C HN 0.792 nan 8.230 nan 0.000 0.603 433 G N 0.369 109.146 108.800 -0.040 0.000 2.147 433 G HA2 0.014 3.975 3.960 0.002 0.000 0.244 433 G HA3 0.014 3.975 3.960 0.002 0.000 0.244 433 G C 0.945 175.826 174.900 -0.032 0.000 1.005 433 G CA 0.526 45.605 45.100 -0.034 0.000 0.713 433 G HN 1.430 nan 8.290 nan 0.000 0.515 434 G N -0.735 108.049 108.800 -0.027 0.000 2.189 434 G HA2 -0.291 3.670 3.960 0.002 0.000 0.267 434 G HA3 -0.291 3.670 3.960 0.002 0.000 0.267 434 G C 0.311 175.193 174.900 -0.030 0.000 0.975 434 G CA 0.998 46.086 45.100 -0.020 0.000 0.644 434 G HN 1.309 nan 8.290 nan 0.000 0.537 435 D N 1.222 121.588 120.400 -0.057 0.000 2.508 435 D HA 0.384 5.025 4.640 0.002 0.000 0.224 435 D C 1.861 178.110 176.300 -0.085 0.000 1.171 435 D CA 0.108 54.056 54.000 -0.086 0.000 1.006 435 D CB 0.359 41.064 40.800 -0.158 0.000 1.073 435 D HN 0.147 nan 8.370 nan 0.000 0.513 436 V N 3.747 123.639 119.914 -0.038 0.000 3.099 436 V HA -0.221 3.901 4.120 0.002 0.000 0.269 436 V C 2.457 178.539 176.094 -0.021 0.000 1.150 436 V CA 1.202 63.496 62.300 -0.009 0.000 1.165 436 V CB -0.707 31.122 31.823 0.011 0.000 0.756 436 V HN 0.431 nan 8.190 nan 0.000 0.527 437 R N 0.117 120.576 120.500 -0.069 0.000 2.092 437 R HA -0.095 4.246 4.340 0.002 0.000 0.231 437 R C 2.429 178.663 176.300 -0.110 0.000 1.119 437 R CA 1.316 57.379 56.100 -0.062 0.000 0.970 437 R CB -0.126 30.125 30.300 -0.081 0.000 0.864 437 R HN 0.507 nan 8.270 nan 0.000 0.440 438 K N -0.214 120.049 120.400 -0.228 0.000 2.031 438 K HA -0.035 4.287 4.320 0.002 0.000 0.205 438 K C 1.978 178.506 176.600 -0.121 0.000 1.049 438 K CA 0.999 57.153 56.287 -0.223 0.000 0.939 438 K CB -0.020 32.324 32.500 -0.261 0.000 0.717 438 K HN -0.040 nan 8.250 nan 0.000 0.438 439 V N 2.184 122.074 119.914 -0.039 0.000 2.380 439 V HA -0.334 3.787 4.120 0.002 0.000 0.251 439 V C 2.718 178.929 176.094 0.196 0.000 1.063 439 V CA 2.529 64.873 62.300 0.074 0.000 1.055 439 V CB -0.884 31.026 31.823 0.146 0.000 0.657 439 V HN 0.490 nan 8.190 nan 0.000 0.455 440 K N -0.545 119.943 120.400 0.146 0.000 2.148 440 K HA -0.045 4.276 4.320 0.002 0.000 0.204 440 K C 2.012 178.653 176.600 0.067 0.000 1.050 440 K CA 1.661 58.095 56.287 0.244 0.000 0.942 440 K CB -0.658 31.887 32.500 0.075 0.000 0.724 440 K HN 0.507 nan 8.250 nan 0.000 0.446 441 L N -0.212 120.913 121.223 -0.165 0.000 2.109 441 L HA -0.017 4.324 4.340 0.002 0.000 0.207 441 L C 2.696 179.201 176.870 -0.609 0.000 1.086 441 L CA 0.804 55.356 54.840 -0.480 0.000 0.760 441 L CB -0.220 41.501 42.059 -0.564 0.000 0.910 441 L HN 0.318 nan 8.230 nan 0.000 0.437 442 L N -1.399 119.542 121.223 -0.470 0.000 2.046 442 L HA -0.246 4.095 4.340 0.002 0.000 0.208 442 L C 2.418 179.196 176.870 -0.152 0.000 1.077 442 L CA 1.443 56.090 54.840 -0.322 0.000 0.747 442 L CB -0.437 41.488 42.059 -0.223 0.000 0.896 442 L HN 0.113 nan 8.230 nan 0.000 0.432 443 F N -0.723 119.150 119.950 -0.130 0.000 2.216 443 F HA -0.227 4.301 4.527 0.002 0.000 0.300 443 F C 2.179 177.880 175.800 -0.165 0.000 1.085 443 F CA 1.110 59.033 58.000 -0.128 0.000 1.326 443 F CB -0.267 38.633 39.000 -0.168 0.000 1.027 443 F HN 0.020 nan 8.300 nan 0.000 0.497 444 L N -1.058 120.137 121.223 -0.047 0.000 2.093 444 L HA -0.152 4.189 4.340 0.002 0.000 0.208 444 L C 2.126 179.029 176.870 0.055 0.000 1.085 444 L CA 1.573 56.336 54.840 -0.130 0.000 0.755 444 L CB -0.967 40.852 42.059 -0.401 0.000 0.904 444 L HN 0.128 nan 8.230 nan 0.000 0.435 445 F N 0.431 120.364 119.950 -0.029 0.000 2.039 445 F HA -0.220 4.308 4.527 0.002 0.000 0.294 445 F C 2.711 178.607 175.800 0.159 0.000 1.130 445 F CA 2.221 60.334 58.000 0.189 0.000 1.189 445 F CB -0.832 38.319 39.000 0.250 0.000 0.983 445 F HN 0.359 nan 8.300 nan 0.000 0.471 446 Q N 0.586 120.427 119.800 0.069 0.000 1.998 446 Q HA -0.247 4.095 4.340 0.002 0.000 0.209 446 Q C 2.048 178.021 176.000 -0.044 0.000 1.002 446 Q CA 2.653 58.419 55.803 -0.062 0.000 0.858 446 Q CB -0.742 27.959 28.738 -0.062 0.000 0.932 446 Q HN 0.569 nan 8.270 nan 0.000 0.416 447 L N 0.291 121.511 121.223 -0.005 0.000 2.642 447 L HA -0.083 4.258 4.340 0.002 0.000 0.236 447 L C 1.596 178.466 176.870 0.000 0.000 1.169 447 L CA 1.006 55.847 54.840 0.001 0.000 0.851 447 L CB -0.284 41.777 42.059 0.004 0.000 0.968 447 L HN 0.408 nan 8.230 nan 0.000 0.453 448 T N -1.481 113.081 114.554 0.013 0.000 3.001 448 T HA 0.134 4.485 4.350 0.002 0.000 0.251 448 T C 0.201 174.918 174.700 0.029 0.000 1.040 448 T CA -0.221 61.907 62.100 0.048 0.000 0.985 448 T CB 0.120 69.072 68.868 0.140 0.000 1.011 448 T HN -0.096 nan 8.240 nan 0.000 0.509 449 F N 2.768 122.559 119.950 -0.265 0.000 2.404 449 F HA 0.364 4.892 4.527 0.002 0.000 0.345 449 F C 0.896 176.584 175.800 -0.186 0.000 1.110 449 F CA -0.723 57.079 58.000 -0.329 0.000 1.130 449 F CB 0.851 39.508 39.000 -0.571 0.000 1.129 449 F HN -0.134 nan 8.300 nan 0.000 0.500 450 T N 3.519 117.903 114.554 -0.283 0.000 2.937 450 T HA 0.475 4.826 4.350 0.002 0.000 0.316 450 T C 0.452 175.126 174.700 -0.044 0.000 1.079 450 T CA 0.789 62.796 62.100 -0.155 0.000 1.131 450 T CB 0.371 69.113 68.868 -0.209 0.000 1.000 450 T HN 1.084 nan 8.240 nan 0.000 0.549 451 G N 0.871 109.658 108.800 -0.020 0.000 2.298 451 G HA2 0.183 4.144 3.960 0.002 0.000 0.309 451 G HA3 0.183 4.144 3.960 0.002 0.000 0.309 451 G C -0.501 174.413 174.900 0.023 0.000 1.279 451 G CA -0.189 44.916 45.100 0.010 0.000 1.042 451 G HN 0.946 nan 8.290 nan 0.000 0.480 452 S N 2.579 118.310 115.700 0.052 0.000 2.269 452 S HA 0.665 5.136 4.470 0.002 0.000 0.194 452 S C -1.923 172.711 174.600 0.056 0.000 1.547 452 S CA -0.567 57.703 58.200 0.115 0.000 1.186 452 S CB 0.991 64.327 63.200 0.227 0.000 1.069 452 S HN 0.631 nan 8.310 nan 0.000 0.473 453 P HA 0.236 nan 4.420 nan 0.000 0.271 453 P C -0.405 176.801 177.300 -0.157 0.000 1.244 453 P CA -0.367 62.647 63.100 -0.143 0.000 0.793 453 P CB 0.548 32.205 31.700 -0.071 0.000 0.984 454 C N 1.782 120.917 119.300 -0.274 0.000 2.811 454 C HA 0.604 5.066 4.460 0.002 0.000 0.352 454 C C -0.832 174.120 174.990 -0.064 0.000 1.098 454 C CA -0.639 58.289 59.018 -0.149 0.000 1.295 454 C CB -0.248 27.177 27.740 -0.525 0.000 1.758 454 C HN 0.432 nan 8.230 nan 0.000 0.488 455 I N 5.046 125.664 120.570 0.080 0.000 2.377 455 I HA 0.265 4.436 4.170 0.002 0.000 0.293 455 I C -0.760 175.346 176.117 -0.019 0.000 0.987 455 I CA -0.631 60.720 61.300 0.086 0.000 1.185 455 I CB 1.221 39.380 38.000 0.265 0.000 1.341 455 I HN 0.637 nan 8.210 nan 0.000 0.455 456 Y N 8.244 128.450 120.300 -0.158 0.000 2.585 456 Y HA 0.031 4.582 4.550 0.002 0.000 0.354 456 Y C 1.068 176.746 175.900 -0.369 0.000 1.024 456 Y CA -1.204 56.759 58.100 -0.227 0.000 1.321 456 Y CB -0.322 38.025 38.460 -0.189 0.000 1.151 456 Y HN 0.551 nan 8.280 nan 0.000 0.525 457 Y N 3.331 123.126 120.300 -0.841 0.000 2.244 457 Y HA -0.461 4.090 4.550 0.002 0.000 0.217 457 Y C 1.999 177.771 175.900 -0.213 0.000 1.315 457 Y CA 2.044 59.689 58.100 -0.759 0.000 0.957 457 Y CB -1.389 36.726 38.460 -0.575 0.000 0.746 457 Y HN 0.493 nan 8.280 nan 0.000 0.545 458 G N -0.272 107.929 108.800 -0.999 0.000 2.418 458 G HA2 -0.276 3.685 3.960 0.002 0.000 0.217 458 G HA3 -0.276 3.685 3.960 0.002 0.000 0.217 458 G C 1.222 176.018 174.900 -0.173 0.000 1.158 458 G CA 1.065 45.872 45.100 -0.489 0.000 0.771 458 G HN 0.578 nan 8.290 nan 0.000 0.545 459 D N 1.199 121.517 120.400 -0.136 0.000 2.271 459 D HA -0.106 4.535 4.640 0.002 0.000 0.207 459 D C 2.477 178.926 176.300 0.248 0.000 0.983 459 D CA 1.334 55.399 54.000 0.108 0.000 0.878 459 D CB -0.119 40.786 40.800 0.174 0.000 0.920 459 D HN 0.667 nan 8.370 nan 0.000 0.479 460 E N 0.210 120.529 120.200 0.199 0.000 2.285 460 E HA -0.074 4.277 4.350 0.002 0.000 0.194 460 E C 1.305 177.945 176.600 0.066 0.000 0.997 460 E CA 0.503 56.934 56.400 0.052 0.000 0.845 460 E CB -0.374 29.386 29.700 0.100 0.000 0.782 460 E HN 0.399 nan 8.360 nan 0.000 0.491 461 I N -2.270 118.386 120.570 0.144 0.000 3.207 461 I HA 0.564 4.735 4.170 0.002 0.000 0.343 461 I C 0.754 176.912 176.117 0.069 0.000 1.378 461 I CA -0.599 60.789 61.300 0.146 0.000 1.004 461 I CB 0.493 38.593 38.000 0.168 0.000 1.836 461 I HN 0.047 nan 8.210 nan 0.000 0.513 462 G N 2.249 111.086 108.800 0.062 0.000 2.422 462 G HA2 -0.337 3.624 3.960 0.002 0.000 0.301 462 G HA3 -0.337 3.624 3.960 0.002 0.000 0.301 462 G C 0.105 175.016 174.900 0.019 0.000 0.981 462 G CA 0.696 45.823 45.100 0.045 0.000 0.994 462 G HN 0.654 nan 8.290 nan 0.000 0.514 463 M N -0.159 119.443 119.600 0.004 0.000 2.202 463 M HA 0.576 5.058 4.480 0.002 0.000 0.316 463 M C 0.705 176.993 176.300 -0.019 0.000 1.138 463 M CA 0.478 55.758 55.300 -0.034 0.000 1.151 463 M CB 1.192 33.737 32.600 -0.092 0.000 1.422 463 M HN 0.373 nan 8.290 nan 0.000 0.471 464 T N 1.484 116.023 114.554 -0.025 0.000 3.071 464 T HA 0.652 5.003 4.350 0.002 0.000 0.311 464 T C -0.269 174.427 174.700 -0.006 0.000 1.042 464 T CA -0.164 61.931 62.100 -0.008 0.000 1.028 464 T CB 1.226 70.092 68.868 -0.004 0.000 1.068 464 T HN 0.804 nan 8.240 nan 0.000 0.451 465 G N 2.128 110.934 108.800 0.010 0.000 2.570 465 G HA2 0.623 4.584 3.960 0.002 0.000 0.213 465 G HA3 0.623 4.584 3.960 0.002 0.000 0.213 465 G C 0.893 175.812 174.900 0.032 0.000 1.391 465 G CA 0.318 45.432 45.100 0.024 0.000 0.533 465 G HN 1.788 nan 8.290 nan 0.000 1.072 466 G N 0.273 109.094 108.800 0.036 0.000 2.582 466 G HA2 -0.167 3.794 3.960 0.002 0.000 0.222 466 G HA3 -0.167 3.794 3.960 0.002 0.000 0.222 466 G C -0.553 174.372 174.900 0.041 0.000 1.311 466 G CA -0.259 44.860 45.100 0.031 0.000 0.915 466 G HN 0.542 nan 8.290 nan 0.000 0.528 467 N N 1.444 120.163 118.700 0.032 0.000 2.353 467 N HA 0.062 4.803 4.740 0.002 0.000 0.248 467 N C 0.468 176.008 175.510 0.050 0.000 1.240 467 N CA 0.490 53.560 53.050 0.033 0.000 0.862 467 N CB 0.366 38.865 38.487 0.020 0.000 1.086 467 N HN 0.719 nan 8.380 nan 0.000 0.453 468 D N 2.086 122.519 120.400 0.055 0.000 2.548 468 D HA -0.064 4.577 4.640 0.002 0.000 0.231 468 D C -1.423 174.923 176.300 0.076 0.000 1.142 468 D CA -0.577 53.473 54.000 0.083 0.000 0.866 468 D CB 0.787 41.630 40.800 0.071 0.000 1.190 468 D HN 0.367 nan 8.370 nan 0.000 0.469 469 P HA 0.079 nan 4.420 nan 0.000 0.257 469 P C 0.545 177.933 177.300 0.146 0.000 1.281 469 P CA 0.149 63.340 63.100 0.152 0.000 0.826 469 P CB 0.275 32.070 31.700 0.159 0.000 1.237 470 E N 0.182 120.445 120.200 0.105 0.000 2.267 470 E HA -0.152 4.199 4.350 0.002 0.000 0.197 470 E C 1.497 178.157 176.600 0.101 0.000 0.998 470 E CA 1.455 57.906 56.400 0.084 0.000 0.830 470 E CB -0.542 29.193 29.700 0.059 0.000 0.751 470 E HN 0.481 nan 8.360 nan 0.000 0.491 471 C N 0.372 119.759 119.300 0.146 0.000 2.539 471 C HA 0.197 4.658 4.460 0.002 0.000 0.271 471 C C 1.437 176.628 174.990 0.334 0.000 1.412 471 C CA -0.650 58.491 59.018 0.205 0.000 1.729 471 C CB -0.764 27.085 27.740 0.181 0.000 1.739 471 C HN 0.134 nan 8.230 nan 0.000 0.570 472 R N 0.999 121.674 120.500 0.292 0.000 2.700 472 R HA 0.264 4.606 4.340 0.002 0.000 0.377 472 R C -0.226 176.124 176.300 0.084 0.000 1.130 472 R CA -0.187 56.117 56.100 0.339 0.000 1.055 472 R CB -0.197 30.356 30.300 0.422 0.000 1.387 472 R HN 0.578 nan 8.270 nan 0.000 0.580 473 K N 0.968 121.381 120.400 0.021 0.000 2.397 473 K HA 0.061 4.382 4.320 0.002 0.000 0.265 473 K C 0.248 176.736 176.600 -0.186 0.000 0.982 473 K CA -0.007 56.200 56.287 -0.133 0.000 0.931 473 K CB 0.563 33.002 32.500 -0.103 0.000 0.943 473 K HN 0.114 nan 8.250 nan 0.000 0.501 474 C N 2.394 121.447 119.300 -0.412 0.000 2.657 474 C HA 0.025 4.486 4.460 0.002 0.000 0.420 474 C C 0.890 175.731 174.990 -0.250 0.000 1.323 474 C CA -0.901 57.884 59.018 -0.388 0.000 1.894 474 C CB -0.715 26.727 27.740 -0.496 0.000 2.681 474 C HN 0.726 nan 8.230 nan 0.000 0.613 475 M N 3.026 122.461 119.600 -0.275 0.000 2.245 475 M HA 0.117 4.598 4.480 0.002 0.000 0.335 475 M C -0.269 175.685 176.300 -0.576 0.000 1.155 475 M CA 0.333 55.370 55.300 -0.438 0.000 1.055 475 M CB 0.304 32.396 32.600 -0.848 0.000 1.670 475 M HN 0.526 nan 8.290 nan 0.000 0.447 476 V N 7.553 127.163 119.914 -0.507 0.000 2.299 476 V HA 0.054 4.175 4.120 0.002 0.000 0.255 476 V C -0.064 175.808 176.094 -0.370 0.000 1.100 476 V CA 0.084 62.184 62.300 -0.333 0.000 0.938 476 V CB -0.640 31.075 31.823 -0.181 0.000 1.139 476 V HN 1.008 nan 8.190 nan 0.000 0.490 477 W N 1.101 122.309 121.300 -0.154 0.000 3.345 477 W HA 0.180 4.841 4.660 0.002 0.000 0.282 477 W C 0.840 177.288 176.519 -0.119 0.000 1.302 477 W CA -0.614 56.622 57.345 -0.181 0.000 1.724 477 W CB 0.482 29.833 29.460 -0.182 0.000 1.104 477 W HN 0.447 nan 8.180 nan 0.000 0.694 478 D N 0.693 121.146 120.400 0.088 0.000 2.352 478 D HA 0.077 4.718 4.640 0.002 0.000 0.245 478 D C -1.533 174.784 176.300 0.028 0.000 1.224 478 D CA -2.270 51.760 54.000 0.049 0.000 0.879 478 D CB 1.427 42.238 40.800 0.019 0.000 1.057 478 D HN -0.123 nan 8.370 nan 0.000 0.491 479 P HA -0.157 nan 4.420 nan 0.000 0.222 479 P C 0.845 178.144 177.300 -0.001 0.000 1.142 479 P CA 0.963 64.066 63.100 0.005 0.000 0.788 479 P CB 0.344 32.041 31.700 -0.006 0.000 0.767 480 E N -0.214 119.987 120.200 0.002 0.000 2.216 480 E HA -0.032 4.320 4.350 0.002 0.000 0.192 480 E C 2.009 178.609 176.600 -0.000 0.000 0.973 480 E CA 0.759 57.159 56.400 -0.000 0.000 0.851 480 E CB -0.176 29.524 29.700 -0.001 0.000 0.804 480 E HN 0.015 nan 8.360 nan 0.000 0.477 481 K N 1.299 121.698 120.400 -0.002 0.000 2.400 481 K HA 0.026 4.347 4.320 0.002 0.000 0.194 481 K C 0.861 177.455 176.600 -0.009 0.000 1.033 481 K CA 0.764 57.047 56.287 -0.007 0.000 1.021 481 K CB -0.392 32.100 32.500 -0.014 0.000 0.808 481 K HN 0.462 nan 8.250 nan 0.000 0.505 482 Q N 0.735 120.534 119.800 -0.002 0.000 2.325 482 Q HA 0.282 4.623 4.340 0.002 0.000 0.262 482 Q C -0.857 175.161 176.000 0.029 0.000 0.968 482 Q CA -1.074 54.735 55.803 0.010 0.000 0.877 482 Q CB 1.080 29.826 28.738 0.013 0.000 1.253 482 Q HN 0.122 nan 8.270 nan 0.000 0.448 483 N N 2.753 121.478 118.700 0.042 0.000 2.396 483 N HA -0.092 4.649 4.740 0.002 0.000 0.287 483 N C 0.297 175.859 175.510 0.087 0.000 1.316 483 N CA 0.295 53.376 53.050 0.052 0.000 0.972 483 N CB 0.847 39.363 38.487 0.048 0.000 1.341 483 N HN 0.713 nan 8.380 nan 0.000 0.487 484 K N 3.031 123.469 120.400 0.063 0.000 2.288 484 K HA -0.053 4.268 4.320 0.002 0.000 0.201 484 K C 1.526 178.199 176.600 0.122 0.000 1.048 484 K CA 0.936 57.271 56.287 0.080 0.000 0.956 484 K CB 0.088 32.595 32.500 0.012 0.000 0.746 484 K HN 0.593 nan 8.250 nan 0.000 0.461 485 E N -0.088 120.160 120.200 0.080 0.000 2.072 485 E HA -0.189 4.162 4.350 0.002 0.000 0.191 485 E C 1.730 178.382 176.600 0.087 0.000 0.985 485 E CA 1.110 57.550 56.400 0.067 0.000 0.801 485 E CB -0.039 29.680 29.700 0.032 0.000 0.750 485 E HN 0.289 nan 8.360 nan 0.000 0.452 486 L N 0.400 121.673 121.223 0.084 0.000 2.072 486 L HA -0.119 4.222 4.340 0.002 0.000 0.205 486 L C 2.221 179.112 176.870 0.036 0.000 1.079 486 L CA 1.726 56.602 54.840 0.061 0.000 0.752 486 L CB -1.084 40.992 42.059 0.029 0.000 0.906 486 L HN 0.228 nan 8.230 nan 0.000 0.436 487 Y N 0.610 120.888 120.300 -0.038 0.000 2.128 487 Y HA -0.278 4.273 4.550 0.002 0.000 0.284 487 Y C 2.554 178.425 175.900 -0.048 0.000 1.154 487 Y CA 2.228 60.297 58.100 -0.051 0.000 1.149 487 Y CB -0.324 38.151 38.460 0.025 0.000 0.976 487 Y HN 0.356 nan 8.280 nan 0.000 0.505 488 E N -0.407 119.974 120.200 0.302 0.000 2.085 488 E HA -0.250 4.101 4.350 0.002 0.000 0.194 488 E C 2.156 178.796 176.600 0.067 0.000 0.994 488 E CA 1.777 58.294 56.400 0.195 0.000 0.801 488 E CB -0.697 29.108 29.700 0.174 0.000 0.743 488 E HN 0.684 nan 8.360 nan 0.000 0.453 489 H N -0.185 118.857 119.070 -0.047 0.000 2.265 489 H HA -0.096 4.461 4.556 0.002 0.000 0.295 489 H C 2.004 177.244 175.328 -0.147 0.000 1.084 489 H CA 2.223 58.235 56.048 -0.061 0.000 1.261 489 H CB -0.574 29.157 29.762 -0.050 0.000 1.360 489 H HN 0.068 nan 8.280 nan 0.000 0.487 490 V N 0.950 120.629 119.914 -0.390 0.000 2.392 490 V HA -0.257 3.864 4.120 0.002 0.000 0.249 490 V C 2.596 178.471 176.094 -0.366 0.000 1.059 490 V CA 2.255 64.241 62.300 -0.523 0.000 1.051 490 V CB -0.624 30.780 31.823 -0.698 0.000 0.658 490 V HN 0.441 nan 8.190 nan 0.000 0.455 491 K N 0.293 120.474 120.400 -0.364 0.000 2.148 491 K HA -0.206 4.115 4.320 0.002 0.000 0.204 491 K C 2.195 178.709 176.600 -0.143 0.000 1.050 491 K CA 1.490 57.608 56.287 -0.282 0.000 0.942 491 K CB -0.058 32.278 32.500 -0.273 0.000 0.724 491 K HN 0.692 nan 8.250 nan 0.000 0.446 492 Q N -0.191 119.551 119.800 -0.096 0.000 2.331 492 Q HA -0.081 4.261 4.340 0.002 0.000 0.203 492 Q C 1.791 177.765 176.000 -0.044 0.000 0.944 492 Q CA 0.368 56.151 55.803 -0.033 0.000 0.892 492 Q CB 0.064 28.819 28.738 0.028 0.000 0.983 492 Q HN 0.195 nan 8.270 nan 0.000 0.482 493 L N 1.267 122.423 121.223 -0.112 0.000 2.095 493 L HA 0.025 4.366 4.340 0.002 0.000 0.204 493 L C 2.194 179.023 176.870 -0.068 0.000 1.080 493 L CA 1.184 55.960 54.840 -0.107 0.000 0.759 493 L CB -0.655 41.279 42.059 -0.209 0.000 0.914 493 L HN 0.199 nan 8.230 nan 0.000 0.439 494 I N -0.610 119.906 120.570 -0.090 0.000 2.335 494 I HA -0.297 3.874 4.170 0.002 0.000 0.251 494 I C 2.397 178.489 176.117 -0.042 0.000 1.129 494 I CA 1.194 62.454 61.300 -0.067 0.000 1.402 494 I CB -0.440 37.501 38.000 -0.098 0.000 1.069 494 I HN 0.212 nan 8.210 nan 0.000 0.424 495 A N 0.283 123.082 122.820 -0.036 0.000 1.935 495 A HA -0.054 4.267 4.320 0.002 0.000 0.214 495 A C 2.118 179.723 177.584 0.035 0.000 1.178 495 A CA 0.606 52.637 52.037 -0.010 0.000 0.640 495 A CB -0.473 18.519 19.000 -0.012 0.000 0.825 495 A HN 0.253 nan 8.150 nan 0.000 0.447 496 L N 0.367 121.619 121.223 0.049 0.000 2.079 496 L HA -0.147 4.194 4.340 0.002 0.000 0.210 496 L C 2.509 179.473 176.870 0.157 0.000 1.081 496 L CA 2.248 57.160 54.840 0.120 0.000 0.752 496 L CB -0.746 41.343 42.059 0.049 0.000 0.896 496 L HN 0.594 nan 8.230 nan 0.000 0.433 497 R N -0.269 120.274 120.500 0.071 0.000 2.055 497 R HA -0.180 4.161 4.340 0.002 0.000 0.228 497 R C 2.350 178.681 176.300 0.053 0.000 1.143 497 R CA 1.555 57.693 56.100 0.062 0.000 0.945 497 R CB -0.411 29.899 30.300 0.016 0.000 0.841 497 R HN 0.193 nan 8.270 nan 0.000 0.429 498 K N 0.481 120.892 120.400 0.018 0.000 2.293 498 K HA -0.254 4.067 4.320 0.002 0.000 0.204 498 K C 2.011 178.603 176.600 -0.013 0.000 1.045 498 K CA 2.167 58.451 56.287 -0.004 0.000 0.933 498 K CB 0.020 32.508 32.500 -0.021 0.000 0.736 498 K HN 0.560 nan 8.250 nan 0.000 0.463 499 Q N -1.421 118.377 119.800 -0.003 0.000 2.378 499 Q HA -0.018 4.323 4.340 0.002 0.000 0.229 499 Q C -0.427 175.453 176.000 -0.201 0.000 0.882 499 Q CA -0.050 55.695 55.803 -0.097 0.000 0.936 499 Q CB 0.345 29.011 28.738 -0.120 0.000 1.092 499 Q HN 0.202 nan 8.270 nan 0.000 0.535 500 Y N 1.778 122.072 120.300 -0.011 0.000 2.717 500 Y HA 0.284 4.835 4.550 0.002 0.000 0.329 500 Y C 1.114 177.007 175.900 -0.011 0.000 1.017 500 Y CA -0.852 57.243 58.100 -0.008 0.000 1.275 500 Y CB 1.001 39.458 38.460 -0.006 0.000 1.109 500 Y HN 0.132 nan 8.280 nan 0.000 0.511 501 R N 2.609 123.149 120.500 0.068 0.000 2.136 501 R HA -0.328 4.013 4.340 0.002 0.000 0.242 501 R C 2.150 178.482 176.300 0.053 0.000 1.131 501 R CA 2.439 58.566 56.100 0.045 0.000 0.937 501 R CB -0.521 29.793 30.300 0.022 0.000 0.863 501 R HN 0.748 nan 8.270 nan 0.000 0.435 502 A N 0.456 123.318 122.820 0.070 0.000 2.009 502 A HA -0.217 4.104 4.320 0.002 0.000 0.222 502 A C 2.300 179.887 177.584 0.006 0.000 1.175 502 A CA 2.024 54.081 52.037 0.035 0.000 0.651 502 A CB -0.770 18.259 19.000 0.048 0.000 0.815 502 A HN 0.456 nan 8.150 nan 0.000 0.459 503 L N -1.044 120.202 121.223 0.038 0.000 2.056 503 L HA -0.205 4.137 4.340 0.002 0.000 0.207 503 L C 2.901 179.760 176.870 -0.018 0.000 1.078 503 L CA 1.852 56.697 54.840 0.009 0.000 0.749 503 L CB -0.434 41.649 42.059 0.041 0.000 0.901 503 L HN 0.586 nan 8.230 nan 0.000 0.433 504 R N 1.125 121.623 120.500 -0.002 0.000 2.128 504 R HA 0.040 4.381 4.340 0.002 0.000 0.211 504 R C 0.512 176.796 176.300 -0.026 0.000 1.067 504 R CA 0.276 56.368 56.100 -0.014 0.000 1.010 504 R CB -0.086 30.214 30.300 -0.000 0.000 0.922 504 R HN 0.292 nan 8.270 nan 0.000 0.457 505 R N 0.922 121.411 120.500 -0.018 0.000 2.644 505 R HA 0.529 4.870 4.340 0.002 0.000 0.271 505 R C -0.759 175.531 176.300 -0.016 0.000 1.687 505 R CA -0.466 55.625 56.100 -0.016 0.000 1.655 505 R CB 1.590 31.895 30.300 0.008 0.000 1.285 505 R HN 0.208 nan 8.270 nan 0.000 0.643 506 G N 0.137 108.905 108.800 -0.054 0.000 2.866 506 G HA2 0.394 4.355 3.960 0.002 0.000 0.289 506 G HA3 0.394 4.355 3.960 0.002 0.000 0.289 506 G C -1.528 173.309 174.900 -0.105 0.000 1.396 506 G CA -0.612 44.456 45.100 -0.054 0.000 0.848 506 G HN 0.183 nan 8.290 nan 0.000 0.515 507 D N 0.700 121.042 120.400 -0.096 0.000 2.193 507 D HA 0.424 5.065 4.640 0.002 0.000 0.244 507 D C 1.031 177.231 176.300 -0.166 0.000 1.064 507 D CA -0.175 53.747 54.000 -0.131 0.000 0.845 507 D CB 2.132 42.879 40.800 -0.087 0.000 1.148 507 D HN 0.407 nan 8.370 nan 0.000 0.464 508 V N -0.370 119.392 119.914 -0.253 0.000 3.489 508 V HA 0.832 4.953 4.120 0.002 0.000 0.297 508 V C -0.181 175.799 176.094 -0.191 0.000 1.071 508 V CA -0.550 61.562 62.300 -0.313 0.000 1.074 508 V CB 1.182 32.658 31.823 -0.578 0.000 1.188 508 V HN 0.703 nan 8.190 nan 0.000 0.458 509 A N 1.227 123.901 122.820 -0.244 0.000 2.364 509 A HA 0.577 4.898 4.320 0.002 0.000 0.303 509 A C -0.978 176.575 177.584 -0.053 0.000 1.078 509 A CA -0.553 51.450 52.037 -0.057 0.000 0.970 509 A CB -0.404 18.587 19.000 -0.016 0.000 1.497 509 A HN 0.757 nan 8.150 nan 0.000 0.376 510 F N 0.774 120.779 119.950 0.092 0.000 2.450 510 F HA 0.553 5.082 4.527 0.002 0.000 0.339 510 F C 0.663 176.534 175.800 0.119 0.000 1.146 510 F CA -0.174 57.909 58.000 0.138 0.000 1.267 510 F CB 0.917 39.955 39.000 0.065 0.000 1.178 510 F HN 0.346 nan 8.300 nan 0.000 0.585 511 L N 2.259 123.672 121.223 0.316 0.000 2.480 511 L HA 0.269 4.610 4.340 0.002 0.000 0.253 511 L C -0.074 176.930 176.870 0.223 0.000 1.324 511 L CA -0.001 54.968 54.840 0.214 0.000 0.916 511 L CB 1.210 43.368 42.059 0.164 0.000 1.160 511 L HN 0.690 nan 8.230 nan 0.000 0.503 512 T N 0.381 115.056 114.554 0.202 0.000 2.952 512 T HA 0.913 5.264 4.350 0.002 0.000 0.286 512 T C -0.419 174.349 174.700 0.114 0.000 1.024 512 T CA -0.210 61.992 62.100 0.171 0.000 1.029 512 T CB 1.573 70.527 68.868 0.143 0.000 1.094 512 T HN 0.410 nan 8.240 nan 0.000 0.515 513 A N 2.113 124.990 122.820 0.096 0.000 2.374 513 A HA 0.597 4.918 4.320 0.002 0.000 0.317 513 A C 0.704 178.307 177.584 0.031 0.000 1.094 513 A CA -0.630 51.443 52.037 0.059 0.000 0.765 513 A CB 1.219 20.254 19.000 0.058 0.000 1.268 513 A HN 0.882 nan 8.150 nan 0.000 0.438 514 D N 0.780 121.191 120.400 0.019 0.000 2.144 514 D HA -0.135 4.506 4.640 0.002 0.000 0.200 514 D C 1.154 177.452 176.300 -0.004 0.000 0.978 514 D CA 2.231 56.235 54.000 0.006 0.000 0.833 514 D CB -0.029 40.773 40.800 0.003 0.000 0.961 514 D HN 0.808 nan 8.370 nan 0.000 0.470 515 D N 0.270 120.665 120.400 -0.008 0.000 2.120 515 D HA -0.087 4.554 4.640 0.002 0.000 0.202 515 D C 0.580 176.845 176.300 -0.058 0.000 0.972 515 D CA 0.505 54.491 54.000 -0.023 0.000 0.837 515 D CB -0.347 40.444 40.800 -0.016 0.000 0.989 515 D HN -0.115 nan 8.370 nan 0.000 0.469 516 E N 1.085 121.235 120.200 -0.085 0.000 1.775 516 E HA 0.072 4.423 4.350 0.002 0.000 0.266 516 E C 1.020 177.533 176.600 -0.145 0.000 1.191 516 E CA -0.111 56.155 56.400 -0.225 0.000 1.048 516 E CB 0.914 30.434 29.700 -0.299 0.000 1.081 516 E HN 0.210 nan 8.360 nan 0.000 0.434 517 V N 1.581 121.441 119.914 -0.090 0.000 2.867 517 V HA -0.230 3.891 4.120 0.002 0.000 0.260 517 V C 1.009 177.145 176.094 0.071 0.000 1.099 517 V CA 1.487 63.788 62.300 0.001 0.000 1.122 517 V CB -0.584 31.239 31.823 0.001 0.000 0.708 517 V HN 0.498 nan 8.190 nan 0.000 0.490 518 N N -1.620 117.091 118.700 0.018 0.000 2.235 518 N HA 0.188 4.930 4.740 0.002 0.000 0.231 518 N C -0.204 175.565 175.510 0.432 0.000 1.177 518 N CA -0.132 53.028 53.050 0.182 0.000 0.874 518 N CB 0.321 38.877 38.487 0.115 0.000 1.097 518 N HN 0.600 nan 8.380 nan 0.000 0.518 519 H N 1.102 120.298 119.070 0.209 0.000 2.638 519 H HA 0.278 4.835 4.556 0.002 0.000 0.317 519 H C -1.146 174.348 175.328 0.277 0.000 1.006 519 H CA -0.949 55.232 56.048 0.223 0.000 1.222 519 H CB 1.799 31.656 29.762 0.158 0.000 1.419 519 H HN -0.000 nan 8.280 nan 0.000 0.489 520 L N 5.146 126.656 121.223 0.478 0.000 2.305 520 L HA 0.475 4.816 4.340 0.002 0.000 0.284 520 L C -1.089 176.044 176.870 0.438 0.000 1.013 520 L CA -0.790 54.339 54.840 0.482 0.000 0.819 520 L CB 1.475 43.885 42.059 0.585 0.000 1.227 520 L HN 0.453 nan 8.230 nan 0.000 0.417 521 V N 6.734 126.881 119.914 0.389 0.000 2.569 521 V HA 0.702 4.823 4.120 0.002 0.000 0.301 521 V C -1.722 174.529 176.094 0.262 0.000 1.044 521 V CA -0.220 62.224 62.300 0.240 0.000 0.874 521 V CB 1.400 33.326 31.823 0.172 0.000 1.002 521 V HN 0.833 nan 8.190 nan 0.000 0.424 522 Y N 3.969 124.300 120.300 0.052 0.000 2.576 522 Y HA 0.976 5.527 4.550 0.002 0.000 0.346 522 Y C -0.327 175.510 175.900 -0.104 0.000 1.018 522 Y CA -0.932 57.092 58.100 -0.128 0.000 1.050 522 Y CB 1.820 39.998 38.460 -0.471 0.000 1.280 522 Y HN 0.916 nan 8.280 nan 0.000 0.474 523 A N 2.736 125.579 122.820 0.038 0.000 2.319 523 A HA 0.651 4.972 4.320 0.002 0.000 0.310 523 A C -1.109 176.465 177.584 -0.016 0.000 1.152 523 A CA -1.090 50.940 52.037 -0.012 0.000 0.783 523 A CB 0.778 19.774 19.000 -0.007 0.000 1.184 523 A HN 0.528 nan 8.150 nan 0.000 0.474 524 K N 2.366 122.755 120.400 -0.018 0.000 2.276 524 K HA 0.505 4.826 4.320 0.002 0.000 0.285 524 K C -0.203 176.379 176.600 -0.030 0.000 1.062 524 K CA 0.111 56.373 56.287 -0.043 0.000 0.918 524 K CB 0.985 33.464 32.500 -0.034 0.000 1.055 524 K HN 0.768 nan 8.250 nan 0.000 0.477 525 T N -0.164 114.367 114.554 -0.038 0.000 2.916 525 T HA 0.487 4.838 4.350 0.002 0.000 0.292 525 T C -0.870 173.822 174.700 -0.013 0.000 1.055 525 T CA -0.930 61.160 62.100 -0.016 0.000 1.009 525 T CB 1.961 70.818 68.868 -0.019 0.000 1.118 525 T HN 0.492 nan 8.240 nan 0.000 0.497 526 D N -0.364 120.038 120.400 0.005 0.000 2.491 526 D HA 0.456 5.097 4.640 0.002 0.000 0.232 526 D C 0.746 177.055 176.300 0.016 0.000 1.334 526 D CA 0.751 54.756 54.000 0.009 0.000 0.909 526 D CB -0.352 40.458 40.800 0.016 0.000 1.513 526 D HN 0.994 nan 8.370 nan 0.000 0.514 527 G N 3.138 111.943 108.800 0.008 0.000 2.536 527 G HA2 -0.422 3.539 3.960 0.002 0.000 0.280 527 G HA3 -0.422 3.539 3.960 0.002 0.000 0.280 527 G C 0.889 175.798 174.900 0.015 0.000 1.152 527 G CA 0.271 45.377 45.100 0.010 0.000 0.970 527 G HN 0.539 nan 8.290 nan 0.000 0.549 528 N N 1.178 119.891 118.700 0.021 0.000 2.409 528 N HA 0.014 4.755 4.740 0.002 0.000 0.179 528 N C 0.956 176.491 175.510 0.042 0.000 1.032 528 N CA 0.671 53.739 53.050 0.028 0.000 0.898 528 N CB 0.100 38.606 38.487 0.031 0.000 0.971 528 N HN 0.584 nan 8.380 nan 0.000 0.441 529 E N 0.579 120.808 120.200 0.049 0.000 2.392 529 E HA 0.030 4.381 4.350 0.002 0.000 0.264 529 E C -1.210 175.427 176.600 0.062 0.000 1.024 529 E CA 0.582 57.028 56.400 0.077 0.000 0.903 529 E CB 0.661 30.414 29.700 0.089 0.000 0.963 529 E HN -0.020 nan 8.360 nan 0.000 0.432 530 T N 2.771 117.369 114.554 0.074 0.000 3.172 530 T HA 0.363 4.714 4.350 0.002 0.000 0.320 530 T C -1.314 173.398 174.700 0.019 0.000 1.085 530 T CA -0.699 61.423 62.100 0.037 0.000 1.052 530 T CB 1.303 70.186 68.868 0.026 0.000 1.107 530 T HN 0.193 nan 8.240 nan 0.000 0.458 531 V N 3.882 123.784 119.914 -0.020 0.000 2.385 531 V HA 0.406 4.527 4.120 0.002 0.000 0.277 531 V C -0.197 175.848 176.094 -0.082 0.000 1.012 531 V CA -0.673 61.574 62.300 -0.088 0.000 0.832 531 V CB 1.289 33.020 31.823 -0.154 0.000 1.028 531 V HN 0.883 nan 8.190 nan 0.000 0.436 532 M N 4.660 124.233 119.600 -0.045 0.000 2.241 532 M HA 0.526 5.008 4.480 0.002 0.000 0.335 532 M C -0.798 175.420 176.300 -0.137 0.000 1.122 532 M CA 0.467 55.733 55.300 -0.056 0.000 1.164 532 M CB 0.832 33.461 32.600 0.048 0.000 1.459 532 M HN 0.478 nan 8.290 nan 0.000 0.461 533 I N 4.753 125.153 120.570 -0.284 0.000 2.517 533 I HA 0.338 4.509 4.170 0.002 0.000 0.280 533 I C -0.952 175.025 176.117 -0.234 0.000 1.061 533 I CA -0.035 61.047 61.300 -0.364 0.000 1.091 533 I CB 0.838 38.366 38.000 -0.786 0.000 1.205 533 I HN 0.476 nan 8.210 nan 0.000 0.459 534 I N 6.191 126.748 120.570 -0.022 0.000 2.499 534 I HA 0.511 4.682 4.170 0.002 0.000 0.296 534 I C -0.024 176.195 176.117 0.170 0.000 0.992 534 I CA -0.517 60.834 61.300 0.085 0.000 1.297 534 I CB 1.315 39.381 38.000 0.110 0.000 1.410 534 I HN 0.407 nan 8.210 nan 0.000 0.507 535 I N 3.821 124.533 120.570 0.237 0.000 2.680 535 I HA 0.150 4.321 4.170 0.002 0.000 0.291 535 I C -0.824 175.469 176.117 0.292 0.000 1.244 535 I CA -0.567 60.934 61.300 0.334 0.000 1.042 535 I CB 2.547 40.845 38.000 0.497 0.000 1.277 535 I HN 0.493 nan 8.210 nan 0.000 0.423 536 N N 5.494 124.337 118.700 0.238 0.000 2.707 536 N HA 0.186 4.927 4.740 0.002 0.000 0.235 536 N C -0.388 175.219 175.510 0.163 0.000 1.028 536 N CA -0.499 52.637 53.050 0.144 0.000 0.906 536 N CB 0.864 39.355 38.487 0.007 0.000 1.131 536 N HN 0.399 nan 8.380 nan 0.000 0.509 537 R N 2.637 123.275 120.500 0.230 0.000 4.164 537 R HA 0.195 4.536 4.340 0.002 0.000 0.195 537 R C -0.886 175.385 176.300 -0.048 0.000 1.712 537 R CA 0.200 56.393 56.100 0.155 0.000 1.457 537 R CB -1.036 29.226 30.300 -0.064 0.000 1.387 537 R HN 0.550 nan 8.270 nan 0.000 0.785 538 S N 0.325 115.806 115.700 -0.365 0.000 2.705 538 S HA 0.293 4.764 4.470 0.002 0.000 0.280 538 S C -0.104 173.858 174.600 -1.063 0.000 1.174 538 S CA -0.829 57.094 58.200 -0.461 0.000 0.823 538 S CB 1.196 64.298 63.200 -0.163 0.000 1.162 538 S HN 0.727 nan 8.310 nan 0.000 0.487 539 N N 0.344 118.699 118.700 -0.575 0.000 2.351 539 N HA 0.352 5.094 4.740 0.002 0.000 0.254 539 N C -1.038 174.367 175.510 -0.175 0.000 1.241 539 N CA -0.462 52.338 53.050 -0.416 0.000 0.883 539 N CB 0.494 38.938 38.487 -0.073 0.000 1.202 539 N HN 0.392 nan 8.380 nan 0.000 0.512 540 E N 0.527 120.625 120.200 -0.170 0.000 2.321 540 E HA 0.387 4.739 4.350 0.002 0.000 0.281 540 E C -1.037 175.523 176.600 -0.068 0.000 0.910 540 E CA -0.996 55.356 56.400 -0.080 0.000 0.770 540 E CB 2.014 31.686 29.700 -0.046 0.000 1.225 540 E HN 0.327 nan 8.360 nan 0.000 0.417 541 A N 2.058 124.850 122.820 -0.047 0.000 2.616 541 A HA 0.366 4.687 4.320 0.002 0.000 0.234 541 A C -0.007 177.562 177.584 -0.026 0.000 1.024 541 A CA 1.091 53.105 52.037 -0.039 0.000 0.758 541 A CB 0.019 19.003 19.000 -0.027 0.000 0.939 541 A HN 0.616 nan 8.150 nan 0.000 0.510 542 A N 1.740 124.536 122.820 -0.039 0.000 2.527 542 A HA 0.742 5.063 4.320 0.002 0.000 0.293 542 A C -0.311 177.234 177.584 -0.066 0.000 1.117 542 A CA -0.513 51.501 52.037 -0.039 0.000 0.723 542 A CB 1.181 20.135 19.000 -0.076 0.000 1.313 542 A HN 0.810 nan 8.150 nan 0.000 0.411 543 E N 1.249 121.420 120.200 -0.048 0.000 2.546 543 E HA 0.394 4.745 4.350 0.002 0.000 0.227 543 E C -1.310 175.261 176.600 -0.047 0.000 1.009 543 E CA -0.129 56.255 56.400 -0.027 0.000 0.813 543 E CB 0.430 30.143 29.700 0.021 0.000 1.269 543 E HN 0.536 nan 8.360 nan 0.000 0.432 544 I N 5.174 125.666 120.570 -0.131 0.000 2.352 544 I HA 0.215 4.387 4.170 0.002 0.000 0.290 544 I C -1.970 174.166 176.117 0.032 0.000 1.036 544 I CA -1.920 59.322 61.300 -0.098 0.000 1.336 544 I CB 0.767 38.657 38.000 -0.182 0.000 1.407 544 I HN 0.213 nan 8.210 nan 0.000 0.497 545 P HA 0.218 nan 4.420 nan 0.000 0.277 545 P C -0.991 176.364 177.300 0.091 0.000 1.240 545 P CA -0.561 62.588 63.100 0.081 0.000 0.798 545 P CB 1.467 33.217 31.700 0.084 0.000 0.979 546 M N 2.752 122.402 119.600 0.082 0.000 2.238 546 M HA 0.399 4.880 4.480 0.002 0.000 0.278 546 M C -3.077 173.256 176.300 0.055 0.000 1.040 546 M CA -2.367 52.982 55.300 0.081 0.000 0.969 546 M CB 2.772 35.435 32.600 0.106 0.000 1.694 546 M HN 0.024 nan 8.290 nan 0.000 0.472 547 P HA 0.425 nan 4.420 nan 0.000 0.281 547 P C -0.567 176.743 177.300 0.016 0.000 1.252 547 P CA -0.173 62.947 63.100 0.033 0.000 0.778 547 P CB 0.652 32.374 31.700 0.036 0.000 0.895 548 I N 1.177 121.749 120.570 0.004 0.000 2.460 548 I HA 0.432 4.603 4.170 0.002 0.000 0.298 548 I C 0.152 176.264 176.117 -0.008 0.000 0.989 548 I CA -1.184 60.108 61.300 -0.014 0.000 1.173 548 I CB 0.756 38.739 38.000 -0.027 0.000 1.338 548 I HN 0.314 nan 8.210 nan 0.000 0.456 549 D N 3.915 124.308 120.400 -0.011 0.000 2.304 549 D HA 0.591 5.233 4.640 0.002 0.000 0.250 549 D C 1.283 177.572 176.300 -0.018 0.000 1.107 549 D CA 0.713 54.706 54.000 -0.011 0.000 0.885 549 D CB 1.892 42.687 40.800 -0.009 0.000 1.192 549 D HN 0.818 nan 8.370 nan 0.000 0.436 550 A N 4.329 127.134 122.820 -0.024 0.000 1.978 550 A HA -0.202 4.119 4.320 0.002 0.000 0.220 550 A C 1.991 179.540 177.584 -0.058 0.000 1.170 550 A CA 1.267 53.280 52.037 -0.040 0.000 0.636 550 A CB -0.334 18.637 19.000 -0.047 0.000 0.810 550 A HN 0.715 nan 8.150 nan 0.000 0.448 551 R N -0.268 120.202 120.500 -0.051 0.000 2.285 551 R HA -0.003 4.338 4.340 0.002 0.000 0.213 551 R C 1.181 177.470 176.300 -0.019 0.000 1.068 551 R CA 0.256 56.321 56.100 -0.058 0.000 1.004 551 R CB -0.362 29.913 30.300 -0.041 0.000 0.873 551 R HN 0.466 nan 8.270 nan 0.000 0.467 552 G N 1.070 109.867 108.800 -0.006 0.000 2.398 552 G HA2 0.001 3.963 3.960 0.002 0.000 0.246 552 G HA3 0.001 3.963 3.960 0.002 0.000 0.246 552 G C 0.353 175.276 174.900 0.038 0.000 1.289 552 G CA -0.313 44.794 45.100 0.013 0.000 0.869 552 G HN 0.147 nan 8.290 nan 0.000 0.543 553 K N 1.612 122.020 120.400 0.014 0.000 2.161 553 K HA 0.178 4.499 4.320 0.002 0.000 0.205 553 K C 0.309 176.609 176.600 -0.500 0.000 1.035 553 K CA 0.012 56.200 56.287 -0.167 0.000 0.970 553 K CB 0.246 32.496 32.500 -0.417 0.000 0.866 553 K HN 0.606 nan 8.250 nan 0.000 0.461 554 W N -0.299 120.975 121.300 -0.043 0.000 2.767 554 W HA 0.532 5.193 4.660 0.002 0.000 0.375 554 W C -0.910 175.485 176.519 -0.206 0.000 1.461 554 W CA -1.218 56.052 57.345 -0.125 0.000 1.415 554 W CB 0.920 30.310 29.460 -0.116 0.000 1.581 554 W HN -0.148 nan 8.180 nan 0.000 0.672 555 L N 2.307 123.504 121.223 -0.043 0.000 2.439 555 L HA 0.232 4.573 4.340 0.002 0.000 0.264 555 L C -0.671 175.941 176.870 -0.429 0.000 1.531 555 L CA -0.328 54.264 54.840 -0.414 0.000 0.727 555 L CB 0.324 41.828 42.059 -0.925 0.000 0.952 555 L HN 0.186 nan 8.230 nan 0.000 0.521 556 V N 1.412 121.280 119.914 -0.077 0.000 2.529 556 V HA 0.235 4.357 4.120 0.002 0.000 0.292 556 V C 0.496 176.689 176.094 0.165 0.000 1.028 556 V CA 0.115 62.428 62.300 0.022 0.000 1.074 556 V CB 0.864 32.708 31.823 0.035 0.000 0.958 556 V HN 0.816 nan 8.190 nan 0.000 0.481 557 N N 4.957 123.804 118.700 0.244 0.000 2.520 557 N HA 0.357 5.098 4.740 0.002 0.000 0.273 557 N C -0.344 175.172 175.510 0.010 0.000 1.155 557 N CA -0.868 52.267 53.050 0.142 0.000 0.967 557 N CB 0.685 39.313 38.487 0.235 0.000 1.092 557 N HN 0.686 nan 8.380 nan 0.000 0.457 558 L N 3.429 124.599 121.223 -0.088 0.000 2.543 558 L HA 0.234 4.576 4.340 0.002 0.000 0.231 558 L C 1.018 177.872 176.870 -0.028 0.000 1.194 558 L CA -0.054 54.754 54.840 -0.054 0.000 0.823 558 L CB 0.071 42.064 42.059 -0.109 0.000 1.374 558 L HN 0.757 nan 8.230 nan 0.000 0.507 559 L N -2.164 119.064 121.223 0.009 0.000 4.769 559 L HA -0.320 4.022 4.340 0.002 0.000 0.446 559 L C 0.770 177.644 176.870 0.006 0.000 1.100 559 L CA 2.189 57.043 54.840 0.024 0.000 0.941 559 L CB -2.888 39.204 42.059 0.056 0.000 1.821 559 L HN 0.889 nan 8.230 nan 0.000 0.948 560 T N -5.272 109.282 114.554 0.001 0.000 3.168 560 T HA 0.559 4.910 4.350 0.002 0.000 0.261 560 T C 1.632 176.343 174.700 0.018 0.000 0.931 560 T CA 1.466 63.568 62.100 0.002 0.000 0.949 560 T CB 0.557 69.421 68.868 -0.006 0.000 1.229 560 T HN 1.854 nan 8.240 nan 0.000 0.504 561 G N 1.647 110.466 108.800 0.032 0.000 2.234 561 G HA2 -0.233 3.729 3.960 0.002 0.000 0.235 561 G HA3 -0.233 3.729 3.960 0.002 0.000 0.235 561 G C -0.028 174.908 174.900 0.059 0.000 0.997 561 G CA 0.395 45.515 45.100 0.034 0.000 0.623 561 G HN 0.879 nan 8.290 nan 0.000 0.514 562 E N 1.592 121.854 120.200 0.103 0.000 2.734 562 E HA 0.063 4.414 4.350 0.002 0.000 0.235 562 E C 0.510 177.285 176.600 0.292 0.000 1.107 562 E CA -0.034 56.472 56.400 0.176 0.000 0.951 562 E CB 0.044 29.864 29.700 0.201 0.000 0.955 562 E HN 0.482 nan 8.360 nan 0.000 0.515 563 R N 5.889 126.488 120.500 0.165 0.000 2.246 563 R HA 0.214 4.556 4.340 0.002 0.000 0.332 563 R C -0.996 175.398 176.300 0.156 0.000 0.974 563 R CA -0.391 55.749 56.100 0.066 0.000 0.837 563 R CB 0.168 30.372 30.300 -0.160 0.000 1.145 563 R HN 0.323 nan 8.270 nan 0.000 0.467 564 F N 1.897 121.887 119.950 0.067 0.000 2.732 564 F HA 0.874 5.403 4.527 0.002 0.000 0.394 564 F C -0.591 175.392 175.800 0.305 0.000 1.194 564 F CA -1.657 56.419 58.000 0.127 0.000 1.127 564 F CB 0.165 39.208 39.000 0.070 0.000 1.470 564 F HN 0.408 nan 8.300 nan 0.000 0.505 565 A N -0.352 122.730 122.820 0.437 0.000 2.355 565 A HA 0.787 5.108 4.320 0.002 0.000 0.324 565 A C 0.599 178.278 177.584 0.158 0.000 1.117 565 A CA -0.349 51.847 52.037 0.264 0.000 0.785 565 A CB 0.876 20.015 19.000 0.232 0.000 1.254 565 A HN 1.271 nan 8.150 nan 0.000 0.453 566 A N 1.278 124.126 122.820 0.046 0.000 1.873 566 A HA 0.004 4.325 4.320 0.002 0.000 0.211 566 A C 1.331 178.955 177.584 0.067 0.000 1.218 566 A CA 2.249 54.304 52.037 0.029 0.000 0.659 566 A CB -0.953 18.045 19.000 -0.003 0.000 0.853 566 A HN 1.991 nan 8.150 nan 0.000 0.466 567 E N -2.053 118.178 120.200 0.051 0.000 2.971 567 E HA -0.171 4.180 4.350 0.002 0.000 0.271 567 E C -0.001 176.622 176.600 0.039 0.000 1.053 567 E CA 0.689 57.119 56.400 0.049 0.000 0.817 567 E CB -2.272 27.470 29.700 0.071 0.000 1.410 567 E HN 1.684 nan 8.360 nan 0.000 0.445 568 A N -0.176 122.664 122.820 0.033 0.000 2.569 568 A HA 0.564 4.885 4.320 0.002 0.000 0.290 568 A C 0.296 177.891 177.584 0.018 0.000 1.136 568 A CA -0.016 52.038 52.037 0.028 0.000 0.710 568 A CB 1.650 20.674 19.000 0.040 0.000 1.303 568 A HN 0.162 nan 8.150 nan 0.000 0.413 569 E N -0.728 119.484 120.200 0.019 0.000 2.340 569 E HA 0.193 4.545 4.350 0.002 0.000 0.194 569 E C 0.096 176.709 176.600 0.022 0.000 0.996 569 E CA 1.423 57.833 56.400 0.016 0.000 0.869 569 E CB 0.366 30.076 29.700 0.016 0.000 0.835 569 E HN 0.763 nan 8.360 nan 0.000 0.493 570 T N -0.772 113.799 114.554 0.027 0.000 2.853 570 T HA 0.472 4.823 4.350 0.002 0.000 0.311 570 T C -1.300 173.423 174.700 0.039 0.000 1.307 570 T CA -0.814 61.306 62.100 0.034 0.000 1.019 570 T CB 1.666 70.557 68.868 0.039 0.000 1.264 570 T HN 0.083 nan 8.240 nan 0.000 0.497 571 L N 0.871 122.121 121.223 0.045 0.000 2.485 571 L HA 0.539 4.880 4.340 0.002 0.000 0.260 571 L C -0.755 176.152 176.870 0.061 0.000 0.998 571 L CA -0.481 54.391 54.840 0.054 0.000 0.883 571 L CB 0.414 42.509 42.059 0.060 0.000 1.196 571 L HN 0.954 nan 8.230 nan 0.000 0.443 572 C N 4.413 123.742 119.300 0.049 0.000 2.738 572 C HA 0.116 4.577 4.460 0.002 0.000 0.390 572 C C 0.912 175.930 174.990 0.047 0.000 1.311 572 C CA -0.470 58.576 59.018 0.046 0.000 1.385 572 C CB -1.617 26.144 27.740 0.034 0.000 2.175 572 C HN 0.488 nan 8.230 nan 0.000 0.607 573 V N 5.448 125.403 119.914 0.069 0.000 2.479 573 V HA 0.106 4.227 4.120 0.002 0.000 0.281 573 V C 0.606 176.717 176.094 0.029 0.000 1.031 573 V CA 0.636 62.987 62.300 0.085 0.000 1.038 573 V CB 0.806 32.714 31.823 0.141 0.000 0.981 573 V HN 0.886 nan 8.190 nan 0.000 0.478 574 S N 7.036 122.746 115.700 0.017 0.000 2.438 574 S HA 0.757 5.228 4.470 0.002 0.000 0.293 574 S C -0.533 174.054 174.600 -0.023 0.000 1.141 574 S CA -0.566 57.627 58.200 -0.012 0.000 1.080 574 S CB 0.898 64.089 63.200 -0.015 0.000 0.978 574 S HN 0.431 nan 8.310 nan 0.000 0.479 575 L N 4.208 125.408 121.223 -0.039 0.000 2.354 575 L HA 0.671 5.012 4.340 0.002 0.000 0.264 575 L C -2.292 174.549 176.870 -0.049 0.000 1.008 575 L CA -2.119 52.694 54.840 -0.046 0.000 0.819 575 L CB 0.891 42.930 42.059 -0.033 0.000 1.339 575 L HN 0.332 nan 8.230 nan 0.000 0.420 576 P HA 0.296 nan 4.420 nan 0.000 0.279 576 P C -2.393 174.881 177.300 -0.044 0.000 1.282 576 P CA -1.268 61.805 63.100 -0.045 0.000 0.788 576 P CB 0.171 31.842 31.700 -0.049 0.000 1.139 577 P HA -0.221 nan 4.420 nan 0.000 0.229 577 P C 0.723 177.912 177.300 -0.184 0.000 0.791 577 P CA 2.010 65.044 63.100 -0.109 0.000 1.091 577 P CB -0.585 31.112 31.700 -0.005 0.000 0.715 578 Y N -0.839 119.488 120.300 0.045 0.000 2.811 578 Y HA 0.380 4.931 4.550 0.002 0.000 0.330 578 Y C 1.703 177.687 175.900 0.141 0.000 1.081 578 Y CA -0.355 57.798 58.100 0.089 0.000 1.408 578 Y CB -0.625 37.881 38.460 0.077 0.000 1.235 578 Y HN -0.034 nan 8.280 nan 0.000 0.529 579 G N 0.489 109.380 108.800 0.152 0.000 2.631 579 G HA2 0.359 4.320 3.960 0.002 0.000 0.271 579 G HA3 0.359 4.320 3.960 0.002 0.000 0.271 579 G C -0.707 174.333 174.900 0.234 0.000 1.302 579 G CA 0.035 45.174 45.100 0.065 0.000 1.002 579 G HN 0.333 nan 8.290 nan 0.000 0.519 580 F N -3.271 116.693 119.950 0.023 0.000 2.900 580 F HA 0.667 5.195 4.527 0.002 0.000 0.321 580 F C -1.115 174.666 175.800 -0.031 0.000 1.160 580 F CA -1.115 56.899 58.000 0.024 0.000 0.890 580 F CB 1.301 40.336 39.000 0.059 0.000 1.334 580 F HN 1.034 nan 8.300 nan 0.000 0.459 581 V N 1.151 121.193 119.914 0.213 0.000 3.177 581 V HA 0.750 4.871 4.120 0.002 0.000 0.287 581 V C -2.342 173.688 176.094 -0.106 0.000 1.465 581 V CA -0.793 61.481 62.300 -0.043 0.000 1.020 581 V CB 2.027 33.704 31.823 -0.244 0.000 1.152 581 V HN 1.015 nan 8.190 nan 0.000 0.448 582 L N 5.185 126.264 121.223 -0.239 0.000 2.342 582 L HA 0.802 5.144 4.340 0.002 0.000 0.271 582 L C -1.253 175.346 176.870 -0.452 0.000 1.008 582 L CA -0.312 54.377 54.840 -0.252 0.000 0.818 582 L CB 1.975 43.943 42.059 -0.150 0.000 1.296 582 L HN 0.717 nan 8.230 nan 0.000 0.427 583 Y N 0.473 120.716 120.300 -0.095 0.000 2.492 583 Y HA 0.712 5.263 4.550 0.002 0.000 0.346 583 Y C -0.257 175.545 175.900 -0.163 0.000 0.997 583 Y CA -1.340 56.694 58.100 -0.109 0.000 1.025 583 Y CB 2.396 40.812 38.460 -0.074 0.000 1.263 583 Y HN 0.520 nan 8.280 nan 0.000 0.454 584 A N 2.996 125.836 122.820 0.034 0.000 2.664 584 A HA 0.619 4.940 4.320 0.002 0.000 0.338 584 A C -0.988 176.631 177.584 0.058 0.000 1.280 584 A CA -0.624 51.396 52.037 -0.029 0.000 0.809 584 A CB -0.515 18.409 19.000 -0.125 0.000 1.114 584 A HN 0.510 nan 8.150 nan 0.000 0.479 585 V N 1.760 121.695 119.914 0.036 0.000 2.814 585 V HA 0.000 4.122 4.120 0.002 0.000 0.307 585 V C 1.024 177.163 176.094 0.074 0.000 1.089 585 V CA 0.484 62.799 62.300 0.025 0.000 1.212 585 V CB 0.096 31.921 31.823 0.004 0.000 0.912 585 V HN 0.933 nan 8.190 nan 0.000 0.497 586 E N 2.064 122.315 120.200 0.085 0.000 4.138 586 E HA 0.600 4.951 4.350 0.002 0.000 0.369 586 E C -0.278 176.365 176.600 0.072 0.000 0.995 586 E CA 0.175 56.641 56.400 0.110 0.000 2.264 586 E CB 0.826 30.619 29.700 0.154 0.000 1.876 586 E HN 0.909 nan 8.360 nan 0.000 0.697 587 S N -0.760 114.986 115.700 0.077 0.000 2.392 587 S HA 0.473 4.944 4.470 0.002 0.000 0.246 587 S C -1.454 173.256 174.600 0.183 0.000 0.999 587 S CA -0.973 57.282 58.200 0.091 0.000 1.059 587 S CB -0.090 63.152 63.200 0.069 0.000 1.194 587 S HN 0.641 nan 8.310 nan 0.000 0.421 588 W N 0.000 121.222 121.300 -0.131 0.000 2.388 588 W HA 0.000 4.661 4.660 0.002 0.000 0.303 588 W CA 0.000 57.261 57.345 -0.140 0.000 1.226 588 W CB 0.000 29.354 29.460 -0.177 0.000 1.126 588 W HN 0.000 nan 8.180 nan 0.000 0.535