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 3mwb_1_B DATA FIRST_RESID 4 DATA SEQUENCE VTYTFLGPQG TFTEAALXQV PGAADATRIP CTNVNTALER VRAGEADAAX DATA SEQUENCE VPIENSVEGG VTATLDAIAT GQELRIIREA LVPITFVLVA RPGVELSDIK DATA SEQUENCE RISTHGHAWA QCRLWVDEHL PNADYVPGSS TAASAXGLLE DDAPYEAAIC DATA SEQUENCE APLIAAEQPG LNVLAEDIGD NPDAVTRFIL VSRPGALPER TGADKTTVVV DATA SEQUENCE PLPEDHPGAL XEILDQFASR GVNLSRIESR PTXXXLGHYF FSIDADGHAT DATA SEQUENCE DSRVADALAG LHRISPATRF LGSYARADKQ PAVVAPHTSD AAFASAHAWV DATA SEQUENCE DSILKG 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 175.913 176.094 -0.301 0.000 1.182 4 V CA 0.000 62.166 62.300 -0.224 0.000 1.235 4 V CB 0.000 31.702 31.823 -0.202 0.000 1.184 5 T N 7.585 121.911 114.554 -0.381 0.000 2.841 5 T HA 0.756 5.106 4.350 -0.000 0.000 0.285 5 T C -1.438 173.043 174.700 -0.366 0.000 0.991 5 T CA -0.179 61.762 62.100 -0.264 0.000 0.966 5 T CB 1.211 70.009 68.868 -0.117 0.000 0.962 5 T HN 0.581 nan 8.240 nan 0.000 0.438 6 Y N 1.486 121.814 120.300 0.047 0.000 2.429 6 Y HA 0.562 5.112 4.550 -0.000 0.000 0.342 6 Y C 1.126 177.094 175.900 0.114 0.000 1.004 6 Y CA -1.024 57.117 58.100 0.067 0.000 1.075 6 Y CB 1.608 40.106 38.460 0.064 0.000 1.214 6 Y HN 0.645 nan 8.280 nan 0.000 0.455 7 T N 0.122 114.832 114.554 0.260 0.000 2.936 7 T HA 0.842 5.192 4.350 -0.000 0.000 0.282 7 T C -0.823 174.053 174.700 0.293 0.000 1.003 7 T CA -0.641 61.562 62.100 0.173 0.000 1.005 7 T CB 1.272 70.169 68.868 0.048 0.000 1.097 7 T HN 0.539 nan 8.240 nan 0.000 0.532 8 F N -1.144 118.831 119.950 0.041 0.000 2.741 8 F HA 0.637 5.164 4.527 -0.000 0.000 0.313 8 F C -1.420 174.401 175.800 0.035 0.000 1.153 8 F CA -1.951 56.065 58.000 0.027 0.000 0.931 8 F CB 0.798 39.792 39.000 -0.009 0.000 1.335 8 F HN 0.583 nan 8.300 nan 0.000 0.460 9 L N 3.222 124.556 121.223 0.186 0.000 2.565 9 L HA 0.516 4.856 4.340 -0.000 0.000 0.275 9 L C 0.555 177.492 176.870 0.112 0.000 1.137 9 L CA 0.603 55.502 54.840 0.099 0.000 0.915 9 L CB -0.298 41.859 42.059 0.164 0.000 1.232 9 L HN 0.892 nan 8.230 nan 0.000 0.473 10 G N 5.938 114.647 108.800 -0.152 0.000 2.588 10 G HA2 0.426 4.386 3.960 -0.000 0.000 0.278 10 G HA3 0.426 4.386 3.960 -0.000 0.000 0.278 10 G C -2.472 172.463 174.900 0.059 0.000 1.307 10 G CA -0.720 44.311 45.100 -0.114 0.000 1.016 10 G HN 0.604 nan 8.290 nan 0.000 0.503 11 P HA 0.150 nan 4.420 nan 0.000 0.302 11 P C -0.417 177.006 177.300 0.206 0.000 1.307 11 P CA -0.572 62.568 63.100 0.067 0.000 0.754 11 P CB 0.659 32.396 31.700 0.061 0.000 1.298 12 Q N -1.061 118.853 119.800 0.191 0.000 2.361 12 Q HA 0.293 4.633 4.340 -0.000 0.000 0.276 12 Q C 0.957 177.036 176.000 0.132 0.000 1.022 12 Q CA 1.211 57.163 55.803 0.248 0.000 0.898 12 Q CB -0.299 28.535 28.738 0.159 0.000 1.246 12 Q HN 0.846 nan 8.270 nan 0.000 0.410 13 G N 1.937 110.772 108.800 0.058 0.000 2.159 13 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.256 13 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.256 13 G C 0.224 175.081 174.900 -0.071 0.000 0.977 13 G CA 0.382 45.459 45.100 -0.038 0.000 0.652 13 G HN 0.763 nan 8.290 nan 0.000 0.531 14 T N -2.216 112.347 114.554 0.015 0.000 2.766 14 T HA 0.550 4.900 4.350 -0.000 0.000 0.295 14 T C 1.234 175.907 174.700 -0.044 0.000 1.024 14 T CA 0.129 62.259 62.100 0.050 0.000 1.018 14 T CB 0.702 69.685 68.868 0.192 0.000 1.002 14 T HN 0.122 nan 8.240 nan 0.000 0.532 15 F N 0.631 120.612 119.950 0.053 0.000 2.202 15 F HA -0.071 4.456 4.527 -0.000 0.000 0.301 15 F C 2.937 178.726 175.800 -0.018 0.000 1.082 15 F CA 1.511 59.533 58.000 0.037 0.000 1.313 15 F CB -1.072 37.991 39.000 0.104 0.000 1.024 15 F HN 0.629 nan 8.300 nan 0.000 0.495 16 T N -1.087 113.592 114.554 0.208 0.000 2.821 16 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 16 T C 1.855 176.340 174.700 -0.357 0.000 1.046 16 T CA 1.449 63.547 62.100 -0.004 0.000 1.139 16 T CB -0.260 68.795 68.868 0.312 0.000 0.871 16 T HN 0.366 nan 8.240 nan 0.000 0.454 17 E N 0.886 120.861 120.200 -0.376 0.000 2.106 17 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 17 E C 2.441 178.720 176.600 -0.535 0.000 0.984 17 E CA 0.806 56.730 56.400 -0.794 0.000 0.806 17 E CB -0.190 29.005 29.700 -0.842 0.000 0.750 17 E HN 0.454 nan 8.360 nan 0.000 0.458 18 A N 1.383 123.980 122.820 -0.373 0.000 1.908 18 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 18 A C 2.407 179.792 177.584 -0.332 0.000 1.181 18 A CA 2.022 53.876 52.037 -0.305 0.000 0.627 18 A CB -0.874 17.974 19.000 -0.253 0.000 0.818 18 A HN 0.421 nan 8.150 nan 0.000 0.445 19 A N -0.630 121.911 122.820 -0.464 0.000 1.877 19 A HA 0.146 4.466 4.320 -0.000 0.000 0.216 19 A C 1.386 178.663 177.584 -0.512 0.000 1.186 19 A CA 1.379 53.054 52.037 -0.603 0.000 0.620 19 A CB -0.786 17.348 19.000 -1.445 0.000 0.822 19 A HN 0.713 nan 8.150 nan 0.000 0.443 23 V N 4.314 124.114 119.914 -0.190 0.000 2.599 23 V HA 0.216 4.336 4.120 -0.000 0.000 0.300 23 V C -2.031 173.990 176.094 -0.121 0.000 1.034 23 V CA -0.693 61.499 62.300 -0.180 0.000 1.115 23 V CB 0.449 32.087 31.823 -0.308 0.000 0.934 23 V HN 0.162 nan 8.190 nan 0.000 0.485 24 P HA 0.135 nan 4.420 nan 0.000 0.258 24 P C 0.958 178.263 177.300 0.007 0.000 1.187 24 P CA 1.606 64.692 63.100 -0.024 0.000 0.767 24 P CB 0.204 31.901 31.700 -0.004 0.000 0.770 25 G N 3.403 112.208 108.800 0.010 0.000 2.205 25 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.261 25 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.261 25 G C 1.099 176.042 174.900 0.072 0.000 0.980 25 G CA 0.352 45.478 45.100 0.044 0.000 0.632 25 G HN 0.658 nan 8.290 nan 0.000 0.533 26 A N 0.326 123.161 122.820 0.024 0.000 2.016 26 A HA 0.607 4.927 4.320 -0.000 0.000 0.217 26 A C 2.729 180.304 177.584 -0.015 0.000 1.162 26 A CA 1.980 54.026 52.037 0.016 0.000 0.662 26 A CB -0.637 18.216 19.000 -0.245 0.000 0.812 26 A HN 1.735 nan 8.150 nan 0.000 0.450 27 A N -0.301 122.490 122.820 -0.048 0.000 2.024 27 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 27 A C 1.160 178.733 177.584 -0.018 0.000 1.164 27 A CA 1.660 53.666 52.037 -0.051 0.000 0.643 27 A CB -0.203 18.763 19.000 -0.056 0.000 0.806 27 A HN 0.432 nan 8.150 nan 0.000 0.451 28 D N -0.988 119.417 120.400 0.007 0.000 2.623 28 D HA 0.463 5.103 4.640 -0.000 0.000 0.252 28 D C 0.124 176.447 176.300 0.038 0.000 1.294 28 D CA 0.453 54.462 54.000 0.016 0.000 0.824 28 D CB 0.500 41.305 40.800 0.009 0.000 1.070 28 D HN 0.401 nan 8.370 nan 0.000 0.487 29 A N 0.007 122.870 122.820 0.071 0.000 2.288 29 A HA 0.592 4.912 4.320 -0.000 0.000 0.328 29 A C 0.345 177.983 177.584 0.089 0.000 1.123 29 A CA -0.366 51.729 52.037 0.097 0.000 0.861 29 A CB 0.885 20.017 19.000 0.220 0.000 1.272 29 A HN -0.046 nan 8.150 nan 0.000 0.490 30 T N 1.867 116.461 114.554 0.065 0.000 2.799 30 T HA 0.326 4.676 4.350 -0.000 0.000 0.296 30 T C -0.003 174.782 174.700 0.142 0.000 0.947 30 T CA 0.474 62.617 62.100 0.072 0.000 1.141 30 T CB -0.265 68.620 68.868 0.029 0.000 0.891 30 T HN 0.483 nan 8.240 nan 0.000 0.533 31 R N 3.561 124.168 120.500 0.178 0.000 2.337 31 R HA 0.461 4.801 4.340 -0.000 0.000 0.319 31 R C -0.595 175.913 176.300 0.346 0.000 0.954 31 R CA -0.548 55.737 56.100 0.309 0.000 0.840 31 R CB 1.318 31.765 30.300 0.245 0.000 1.164 31 R HN 0.565 nan 8.270 nan 0.000 0.472 32 I N 5.293 126.008 120.570 0.241 0.000 2.304 32 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 32 I C -1.950 173.967 176.117 -0.333 0.000 1.018 32 I CA -2.368 58.944 61.300 0.020 0.000 1.260 32 I CB 1.494 39.488 38.000 -0.010 0.000 1.390 32 I HN 0.249 nan 8.210 nan 0.000 0.475 33 P HA 0.152 nan 4.420 nan 0.000 0.276 33 P C -0.902 176.105 177.300 -0.488 0.000 1.235 33 P CA -0.281 62.232 63.100 -0.978 0.000 0.772 33 P CB 0.820 32.214 31.700 -0.510 0.000 0.871 34 C N 2.482 121.507 119.300 -0.458 0.000 2.493 34 C HA 0.344 4.804 4.460 -0.000 0.000 0.326 34 C C 2.245 177.146 174.990 -0.148 0.000 1.200 34 C CA -0.029 58.859 59.018 -0.217 0.000 1.739 34 C CB 1.233 28.883 27.740 -0.149 0.000 2.300 34 C HN 0.671 nan 8.230 nan 0.000 0.500 35 T N -0.472 114.030 114.554 -0.086 0.000 2.962 35 T HA -0.057 4.293 4.350 -0.000 0.000 0.270 35 T C 0.321 175.008 174.700 -0.022 0.000 1.088 35 T CA 1.176 63.248 62.100 -0.046 0.000 1.127 35 T CB -0.511 68.340 68.868 -0.028 0.000 0.883 35 T HN 0.900 nan 8.240 nan 0.000 0.493 36 N N -1.550 117.136 118.700 -0.024 0.000 2.825 36 N HA 0.413 5.153 4.740 -0.000 0.000 0.253 36 N C 0.362 175.872 175.510 -0.000 0.000 1.426 36 N CA -0.711 52.338 53.050 -0.002 0.000 0.851 36 N CB 1.238 39.729 38.487 0.006 0.000 1.470 36 N HN -0.206 nan 8.380 nan 0.000 0.517 37 V N 0.319 120.242 119.914 0.016 0.000 2.332 37 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 37 V C 1.743 177.844 176.094 0.011 0.000 1.055 37 V CA 1.804 64.117 62.300 0.022 0.000 1.038 37 V CB -0.905 30.936 31.823 0.029 0.000 0.651 37 V HN 0.679 nan 8.190 nan 0.000 0.450 38 N N 0.454 119.158 118.700 0.007 0.000 2.104 38 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 38 N C 2.092 177.600 175.510 -0.002 0.000 1.024 38 N CA 2.248 55.300 53.050 0.003 0.000 0.853 38 N CB -0.605 37.884 38.487 0.004 0.000 1.008 38 N HN 0.737 nan 8.380 nan 0.000 0.424 39 T N -1.122 113.427 114.554 -0.008 0.000 2.777 39 T HA 0.043 4.393 4.350 -0.000 0.000 0.266 39 T C 2.064 176.753 174.700 -0.019 0.000 1.040 39 T CA 1.325 63.415 62.100 -0.017 0.000 1.141 39 T CB -0.464 68.388 68.868 -0.026 0.000 0.868 39 T HN 0.168 nan 8.240 nan 0.000 0.444 40 A N 1.831 124.640 122.820 -0.019 0.000 1.883 40 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 40 A C 2.362 179.951 177.584 0.008 0.000 1.186 40 A CA 1.495 53.525 52.037 -0.011 0.000 0.624 40 A CB -0.982 18.020 19.000 0.002 0.000 0.822 40 A HN 0.418 nan 8.150 nan 0.000 0.444 41 L N -0.109 121.120 121.223 0.009 0.000 2.083 41 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 41 L C 2.478 179.350 176.870 0.003 0.000 1.083 41 L CA 1.679 56.524 54.840 0.009 0.000 0.752 41 L CB -1.077 40.986 42.059 0.006 0.000 0.899 41 L HN 0.377 nan 8.230 nan 0.000 0.433 42 E N -0.447 119.752 120.200 -0.001 0.000 2.051 42 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 42 E C 2.379 178.977 176.600 -0.004 0.000 0.991 42 E CA 0.818 57.216 56.400 -0.003 0.000 0.799 42 E CB -0.008 29.689 29.700 -0.006 0.000 0.748 42 E HN 0.219 nan 8.360 nan 0.000 0.449 43 R N 0.206 120.702 120.500 -0.006 0.000 2.096 43 R HA -0.129 4.211 4.340 -0.000 0.000 0.240 43 R C 2.434 178.731 176.300 -0.004 0.000 1.139 43 R CA 1.004 57.099 56.100 -0.007 0.000 0.952 43 R CB -0.950 29.345 30.300 -0.009 0.000 0.854 43 R HN 0.054 nan 8.270 nan 0.000 0.436 44 V N 0.130 120.046 119.914 0.003 0.000 2.295 44 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 44 V C 2.387 178.481 176.094 0.000 0.000 1.049 44 V CA 2.014 64.317 62.300 0.004 0.000 1.024 44 V CB -0.475 31.357 31.823 0.015 0.000 0.648 44 V HN 0.303 nan 8.190 nan 0.000 0.447 45 R N -0.052 120.449 120.500 0.001 0.000 2.120 45 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 45 R C 1.971 178.270 176.300 -0.001 0.000 1.123 45 R CA 1.486 57.586 56.100 0.000 0.000 0.975 45 R CB -0.286 30.014 30.300 0.000 0.000 0.866 45 R HN 0.527 nan 8.270 nan 0.000 0.446 46 A N -0.854 121.964 122.820 -0.003 0.000 2.275 46 A HA 0.236 4.556 4.320 -0.000 0.000 0.212 46 A C 1.227 178.806 177.584 -0.007 0.000 1.201 46 A CA 0.660 52.694 52.037 -0.005 0.000 0.843 46 A CB 0.125 19.121 19.000 -0.006 0.000 0.873 46 A HN 0.493 nan 8.150 nan 0.000 0.492 47 G N -0.512 108.283 108.800 -0.008 0.000 2.143 47 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.249 47 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.249 47 G C 0.477 175.366 174.900 -0.018 0.000 0.981 47 G CA 0.677 45.770 45.100 -0.013 0.000 0.665 47 G HN 0.581 nan 8.290 nan 0.000 0.528 48 E N -0.208 119.982 120.200 -0.017 0.000 2.385 48 E HA 0.489 4.839 4.350 -0.000 0.000 0.194 48 E C 1.211 177.794 176.600 -0.028 0.000 1.013 48 E CA 0.771 57.159 56.400 -0.020 0.000 0.866 48 E CB 0.351 30.041 29.700 -0.016 0.000 0.832 48 E HN 0.882 nan 8.360 nan 0.000 0.500 49 A N 0.320 123.123 122.820 -0.028 0.000 2.475 49 A HA 0.284 4.604 4.320 -0.000 0.000 0.301 49 A C -0.410 177.143 177.584 -0.051 0.000 1.059 49 A CA -0.753 51.260 52.037 -0.040 0.000 0.710 49 A CB 1.316 20.312 19.000 -0.007 0.000 1.288 49 A HN -0.115 nan 8.150 nan 0.000 0.408 50 D N 0.574 120.910 120.400 -0.107 0.000 2.162 50 D HA 0.276 4.916 4.640 -0.000 0.000 0.203 50 D C 0.856 177.139 176.300 -0.027 0.000 0.967 50 D CA 2.064 56.003 54.000 -0.101 0.000 0.840 50 D CB 0.272 40.953 40.800 -0.199 0.000 0.972 50 D HN 0.825 nan 8.370 nan 0.000 0.482 51 A N -0.465 122.370 122.820 0.026 0.000 2.609 51 A HA 0.714 5.034 4.320 -0.000 0.000 0.291 51 A C -1.356 176.350 177.584 0.204 0.000 1.096 51 A CA -0.175 51.950 52.037 0.147 0.000 0.684 51 A CB 1.593 20.752 19.000 0.266 0.000 1.282 51 A HN 0.124 nan 8.150 nan 0.000 0.412 55 P HA 0.520 nan 4.420 nan 0.000 0.278 55 P C 0.158 177.386 177.300 -0.120 0.000 1.238 55 P CA -0.009 63.005 63.100 -0.144 0.000 0.794 55 P CB 2.448 34.029 31.700 -0.198 0.000 0.955 56 I N 0.237 120.693 120.570 -0.191 0.000 4.592 56 I HA 0.228 4.398 4.170 -0.000 0.000 0.329 56 I C 0.008 176.056 176.117 -0.116 0.000 1.309 56 I CA 0.196 61.432 61.300 -0.107 0.000 1.243 56 I CB 0.735 38.698 38.000 -0.062 0.000 1.241 56 I HN 0.302 nan 8.210 nan 0.000 0.434 57 E N 1.013 121.103 120.200 -0.184 0.000 2.291 57 E HA 0.222 4.572 4.350 -0.000 0.000 0.276 57 E C -0.866 175.619 176.600 -0.192 0.000 0.896 57 E CA -0.610 55.702 56.400 -0.147 0.000 0.774 57 E CB 1.359 30.993 29.700 -0.111 0.000 1.227 57 E HN 0.128 nan 8.360 nan 0.000 0.413 58 N N 1.593 120.208 118.700 -0.141 0.000 2.714 58 N HA -0.192 4.548 4.740 -0.000 0.000 0.253 58 N C -1.275 174.135 175.510 -0.167 0.000 1.024 58 N CA 0.905 53.871 53.050 -0.140 0.000 0.726 58 N CB -0.733 37.676 38.487 -0.129 0.000 0.908 58 N HN 0.358 nan 8.380 nan 0.000 0.542 59 S N -0.475 115.146 115.700 -0.132 0.000 2.528 59 S HA 0.356 4.826 4.470 -0.000 0.000 0.277 59 S C 1.612 176.219 174.600 0.012 0.000 1.297 59 S CA -0.161 57.968 58.200 -0.119 0.000 1.052 59 S CB 0.901 64.043 63.200 -0.097 0.000 0.917 59 S HN 0.680 nan 8.310 nan 0.000 0.492 60 V N 2.645 122.515 119.914 -0.074 0.000 3.573 60 V HA 0.294 4.414 4.120 -0.000 0.000 0.270 60 V C 1.169 177.132 176.094 -0.217 0.000 1.221 60 V CA 0.661 62.956 62.300 -0.008 0.000 1.163 60 V CB -0.521 31.272 31.823 -0.049 0.000 0.847 60 V HN 0.780 nan 8.190 nan 0.000 0.468 61 E N 1.338 121.371 120.200 -0.278 0.000 2.481 61 E HA 0.370 4.720 4.350 -0.000 0.000 0.198 61 E C 1.334 177.538 176.600 -0.660 0.000 1.027 61 E CA 0.707 56.824 56.400 -0.472 0.000 0.900 61 E CB 0.674 30.360 29.700 -0.022 0.000 0.993 61 E HN 0.836 nan 8.360 nan 0.000 0.482 62 G N 0.330 108.835 108.800 -0.492 0.000 2.693 62 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.226 62 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.226 62 G C 0.715 175.599 174.900 -0.028 0.000 1.354 62 G CA 0.072 45.062 45.100 -0.184 0.000 0.873 62 G HN 0.681 nan 8.290 nan 0.000 0.562 63 G N -3.336 105.480 108.800 0.027 0.000 2.232 63 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.226 63 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.226 63 G C 1.517 176.436 174.900 0.032 0.000 0.996 63 G CA 1.332 46.454 45.100 0.037 0.000 0.626 63 G HN 1.888 nan 8.290 nan 0.000 0.509 64 V N 1.999 121.930 119.914 0.027 0.000 2.261 64 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 64 V C 3.263 179.369 176.094 0.020 0.000 1.047 64 V CA 3.632 65.937 62.300 0.008 0.000 1.015 64 V CB -1.140 30.682 31.823 -0.002 0.000 0.642 64 V HN 0.904 nan 8.190 nan 0.000 0.446 65 T N -0.951 113.626 114.554 0.038 0.000 2.788 65 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 65 T C 1.899 176.619 174.700 0.033 0.000 1.044 65 T CA 1.520 63.642 62.100 0.038 0.000 1.139 65 T CB -0.507 68.390 68.868 0.049 0.000 0.867 65 T HN 0.466 nan 8.240 nan 0.000 0.454 66 A N 1.606 124.446 122.820 0.033 0.000 1.902 66 A HA -0.023 4.296 4.320 -0.000 0.000 0.217 66 A C 2.637 180.234 177.584 0.022 0.000 1.181 66 A CA 2.065 54.119 52.037 0.028 0.000 0.623 66 A CB -1.485 17.533 19.000 0.030 0.000 0.818 66 A HN 0.546 nan 8.150 nan 0.000 0.443 67 T N 0.608 115.174 114.554 0.020 0.000 2.708 67 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 67 T C 1.808 176.511 174.700 0.005 0.000 1.037 67 T CA 1.601 63.709 62.100 0.013 0.000 1.146 67 T CB -0.426 68.448 68.868 0.009 0.000 0.865 67 T HN 0.377 nan 8.240 nan 0.000 0.435 68 L N 0.828 122.057 121.223 0.009 0.000 2.083 68 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 68 L C 2.546 179.426 176.870 0.015 0.000 1.083 68 L CA 1.105 55.952 54.840 0.012 0.000 0.752 68 L CB -0.574 41.497 42.059 0.021 0.000 0.899 68 L HN 0.174 nan 8.230 nan 0.000 0.433 69 D N 0.222 120.635 120.400 0.021 0.000 2.097 69 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 69 D C 2.235 178.539 176.300 0.007 0.000 0.989 69 D CA 1.658 55.673 54.000 0.025 0.000 0.827 69 D CB 0.010 40.827 40.800 0.028 0.000 0.966 69 D HN 0.324 nan 8.370 nan 0.000 0.456 70 A N 1.603 124.425 122.820 0.002 0.000 1.898 70 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 70 A C 2.177 179.746 177.584 -0.025 0.000 1.181 70 A CA 1.168 53.201 52.037 -0.007 0.000 0.620 70 A CB -0.597 18.403 19.000 -0.001 0.000 0.819 70 A HN 0.373 nan 8.150 nan 0.000 0.442 71 I N -2.772 117.780 120.570 -0.030 0.000 2.928 71 I HA 0.111 4.281 4.170 -0.000 0.000 0.266 71 I C 1.736 177.807 176.117 -0.077 0.000 1.234 71 I CA 1.850 63.121 61.300 -0.048 0.000 1.483 71 I CB -0.903 37.069 38.000 -0.047 0.000 1.097 71 I HN 0.184 nan 8.210 nan 0.000 0.455 72 A N 0.637 123.406 122.820 -0.084 0.000 2.197 72 A HA 0.201 4.521 4.320 -0.000 0.000 0.210 72 A C 1.768 179.182 177.584 -0.282 0.000 1.180 72 A CA 0.719 52.660 52.037 -0.160 0.000 0.846 72 A CB -0.345 18.603 19.000 -0.086 0.000 0.884 72 A HN 0.454 nan 8.150 nan 0.000 0.487 73 T N -0.761 113.703 114.554 -0.150 0.000 3.003 73 T HA 0.305 4.655 4.350 -0.000 0.000 0.261 73 T C 1.159 175.812 174.700 -0.079 0.000 1.003 73 T CA 0.354 62.384 62.100 -0.116 0.000 0.917 73 T CB 0.515 69.390 68.868 0.012 0.000 1.084 73 T HN 0.404 nan 8.240 nan 0.000 0.522 74 G N 1.878 110.633 108.800 -0.075 0.000 2.485 74 G HA2 0.489 4.449 3.960 -0.000 0.000 0.260 74 G HA3 0.489 4.449 3.960 -0.000 0.000 0.260 74 G C -0.469 174.403 174.900 -0.047 0.000 1.459 74 G CA -0.391 44.681 45.100 -0.046 0.000 1.060 74 G HN 0.447 nan 8.290 nan 0.000 0.546 75 Q N -4.142 115.642 119.800 -0.027 0.000 2.377 75 Q HA 0.531 4.871 4.340 -0.000 0.000 0.279 75 Q C -0.439 175.557 176.000 -0.006 0.000 1.049 75 Q CA 0.095 55.889 55.803 -0.015 0.000 0.825 75 Q CB 0.737 29.472 28.738 -0.005 0.000 1.401 75 Q HN 1.549 nan 8.270 nan 0.000 0.404 76 E N 1.592 121.795 120.200 0.005 0.000 2.202 76 E HA -0.119 4.231 4.350 -0.000 0.000 0.169 76 E C -1.256 175.349 176.600 0.008 0.000 1.536 76 E CA 1.569 57.979 56.400 0.016 0.000 0.664 76 E CB -2.048 27.663 29.700 0.019 0.000 1.064 76 E HN 0.552 nan 8.360 nan 0.000 0.327 77 L N -0.028 121.194 121.223 -0.002 0.000 2.388 77 L HA 0.832 5.172 4.340 -0.000 0.000 0.264 77 L C 0.229 177.082 176.870 -0.029 0.000 0.998 77 L CA -1.311 53.521 54.840 -0.013 0.000 0.817 77 L CB 2.239 44.284 42.059 -0.023 0.000 1.338 77 L HN 0.335 nan 8.230 nan 0.000 0.414 78 R N 2.524 123.004 120.500 -0.034 0.000 2.628 78 R HA 0.584 4.924 4.340 -0.000 0.000 0.288 78 R C -1.036 175.206 176.300 -0.096 0.000 0.980 78 R CA -0.749 55.313 56.100 -0.063 0.000 0.891 78 R CB 2.421 32.717 30.300 -0.007 0.000 1.188 78 R HN 0.521 nan 8.270 nan 0.000 0.450 79 I N 4.294 124.763 120.570 -0.167 0.000 2.371 79 I HA 0.159 4.329 4.170 -0.000 0.000 0.290 79 I C 1.715 177.660 176.117 -0.286 0.000 1.028 79 I CA 0.047 61.161 61.300 -0.310 0.000 1.345 79 I CB 0.793 38.447 38.000 -0.577 0.000 1.407 79 I HN 0.657 nan 8.210 nan 0.000 0.501 80 I N 2.954 123.397 120.570 -0.211 0.000 4.181 80 I HA 0.414 4.584 4.170 -0.000 0.000 0.331 80 I C 0.621 176.710 176.117 -0.048 0.000 1.312 80 I CA -0.067 61.200 61.300 -0.055 0.000 1.146 80 I CB 0.291 38.299 38.000 0.013 0.000 1.074 80 I HN 0.538 nan 8.210 nan 0.000 0.402 81 R N 2.053 122.435 120.500 -0.196 0.000 2.634 81 R HA 0.396 4.735 4.340 -0.000 0.000 0.263 81 R C -1.708 174.486 176.300 -0.177 0.000 1.060 81 R CA -0.473 55.570 56.100 -0.094 0.000 0.898 81 R CB 1.966 32.250 30.300 -0.027 0.000 1.253 81 R HN 0.421 nan 8.270 nan 0.000 0.461 82 E N 2.342 122.530 120.200 -0.020 0.000 2.359 82 E HA 0.829 5.179 4.350 -0.000 0.000 0.266 82 E C -1.706 174.934 176.600 0.066 0.000 0.920 82 E CA -1.207 55.207 56.400 0.023 0.000 0.788 82 E CB 2.407 32.178 29.700 0.120 0.000 1.279 82 E HN 0.615 nan 8.360 nan 0.000 0.438 83 A N 2.021 124.901 122.820 0.100 0.000 2.488 83 A HA 0.543 4.863 4.320 -0.000 0.000 0.298 83 A C -1.469 176.215 177.584 0.166 0.000 1.044 83 A CA -0.791 51.309 52.037 0.106 0.000 0.693 83 A CB 1.164 20.200 19.000 0.060 0.000 1.272 83 A HN 0.549 nan 8.150 nan 0.000 0.402 84 L N 2.754 124.043 121.223 0.111 0.000 2.295 84 L HA 0.491 4.831 4.340 -0.000 0.000 0.281 84 L C -0.941 175.988 176.870 0.097 0.000 1.018 84 L CA -0.717 54.180 54.840 0.095 0.000 0.841 84 L CB 1.608 43.693 42.059 0.043 0.000 1.218 84 L HN 0.472 nan 8.230 nan 0.000 0.424 85 V N 5.030 125.041 119.914 0.163 0.000 2.347 85 V HA 0.335 4.454 4.120 -0.000 0.000 0.280 85 V C -2.106 174.035 176.094 0.080 0.000 1.021 85 V CA -1.943 60.438 62.300 0.135 0.000 0.847 85 V CB 1.510 33.453 31.823 0.200 0.000 0.990 85 V HN 0.525 nan 8.190 nan 0.000 0.444 86 P HA 0.158 nan 4.420 nan 0.000 0.264 86 P C -0.363 176.921 177.300 -0.027 0.000 1.193 86 P CA 0.271 63.363 63.100 -0.013 0.000 0.763 86 P CB 0.382 32.073 31.700 -0.015 0.000 0.810 87 I N 3.030 123.523 120.570 -0.129 0.000 2.325 87 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 87 I C 0.350 176.291 176.117 -0.293 0.000 1.019 87 I CA 0.314 61.431 61.300 -0.306 0.000 1.302 87 I CB 0.660 38.294 38.000 -0.611 0.000 1.401 87 I HN 0.183 nan 8.210 nan 0.000 0.485 88 T N 6.371 120.830 114.554 -0.158 0.000 2.809 88 T HA 0.501 4.851 4.350 -0.000 0.000 0.284 88 T C -0.480 174.188 174.700 -0.054 0.000 0.992 88 T CA -0.426 61.608 62.100 -0.110 0.000 0.957 88 T CB 0.575 69.429 68.868 -0.023 0.000 0.942 88 T HN 0.046 nan 8.240 nan 0.000 0.439 89 F N 2.676 122.689 119.950 0.105 0.000 2.404 89 F HA 0.595 5.122 4.527 0.000 0.000 0.339 89 F C 0.583 176.377 175.800 -0.011 0.000 1.105 89 F CA -0.944 57.129 58.000 0.121 0.000 1.087 89 F CB 1.216 40.240 39.000 0.039 0.000 1.143 89 F HN 0.340 nan 8.300 nan 0.000 0.491 90 V N 2.071 122.101 119.914 0.193 0.000 2.815 90 V HA 0.715 4.835 4.120 -0.000 0.000 0.314 90 V C -1.236 174.871 176.094 0.021 0.000 1.064 90 V CA -1.103 61.215 62.300 0.030 0.000 0.952 90 V CB 1.836 33.661 31.823 0.002 0.000 1.020 90 V HN 0.639 nan 8.190 nan 0.000 0.439 91 L N 5.341 126.521 121.223 -0.072 0.000 2.272 91 L HA 0.791 5.131 4.340 -0.000 0.000 0.289 91 L C -0.162 176.719 176.870 0.018 0.000 1.032 91 L CA -0.073 54.750 54.840 -0.027 0.000 0.810 91 L CB 1.361 43.359 42.059 -0.102 0.000 1.205 91 L HN 0.929 nan 8.230 nan 0.000 0.422 92 V N 2.693 122.644 119.914 0.060 0.000 2.815 92 V HA 1.076 5.196 4.120 -0.000 0.000 0.314 92 V C -0.284 175.862 176.094 0.087 0.000 1.064 92 V CA -0.029 62.308 62.300 0.062 0.000 0.952 92 V CB 1.129 32.984 31.823 0.055 0.000 1.020 92 V HN 1.088 nan 8.190 nan 0.000 0.439 93 A N 3.075 125.939 122.820 0.073 0.000 2.583 93 A HA 0.850 5.170 4.320 -0.000 0.000 0.289 93 A C -0.410 177.205 177.584 0.051 0.000 1.151 93 A CA -1.190 50.892 52.037 0.076 0.000 0.695 93 A CB 1.521 20.570 19.000 0.081 0.000 1.290 93 A HN 0.842 nan 8.150 nan 0.000 0.419 94 R N 0.043 120.567 120.500 0.040 0.000 2.694 94 R HA 0.296 4.636 4.340 -0.000 0.000 0.268 94 R C -2.490 173.825 176.300 0.024 0.000 1.061 94 R CA -1.288 54.827 56.100 0.024 0.000 1.133 94 R CB -0.524 29.782 30.300 0.010 0.000 1.020 94 R HN 0.398 nan 8.270 nan 0.000 0.475 95 P HA -0.005 nan 4.420 nan 0.000 0.266 95 P C 0.621 177.932 177.300 0.018 0.000 1.195 95 P CA 0.903 64.014 63.100 0.018 0.000 0.768 95 P CB 0.481 32.188 31.700 0.013 0.000 0.838 96 G N 0.873 109.686 108.800 0.021 0.000 2.199 96 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.254 96 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.254 96 G C 0.032 174.948 174.900 0.027 0.000 0.982 96 G CA -0.066 45.047 45.100 0.021 0.000 0.632 96 G HN 0.523 nan 8.290 nan 0.000 0.529 97 V N 2.517 122.450 119.914 0.032 0.000 2.408 97 V HA 0.463 4.583 4.120 -0.000 0.000 0.267 97 V C 0.428 176.553 176.094 0.052 0.000 1.047 97 V CA -0.644 61.681 62.300 0.041 0.000 0.937 97 V CB 1.436 33.286 31.823 0.046 0.000 0.999 97 V HN 0.317 nan 8.190 nan 0.000 0.472 98 E N 3.456 123.689 120.200 0.054 0.000 2.280 98 E HA 0.357 4.707 4.350 -0.000 0.000 0.261 98 E C 1.086 177.735 176.600 0.081 0.000 1.088 98 E CA -0.651 55.786 56.400 0.062 0.000 0.915 98 E CB 1.670 31.401 29.700 0.052 0.000 1.141 98 E HN 0.423 nan 8.360 nan 0.000 0.433 99 L N 0.836 122.116 121.223 0.095 0.000 2.043 99 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 99 L C 2.315 179.246 176.870 0.102 0.000 1.075 99 L CA 1.980 56.893 54.840 0.123 0.000 0.752 99 L CB -0.546 41.595 42.059 0.138 0.000 0.891 99 L HN 0.491 nan 8.230 nan 0.000 0.432 100 S N -1.840 113.906 115.700 0.076 0.000 2.507 100 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 100 S C 1.276 175.912 174.600 0.059 0.000 0.988 100 S CA 0.885 59.121 58.200 0.061 0.000 0.944 100 S CB -0.302 62.926 63.200 0.046 0.000 0.762 100 S HN 0.403 nan 8.310 nan 0.000 0.526 101 D N 1.140 121.578 120.400 0.064 0.000 2.354 101 D HA 0.244 4.884 4.640 -0.000 0.000 0.209 101 D C 0.277 176.620 176.300 0.070 0.000 1.015 101 D CA 0.140 54.174 54.000 0.058 0.000 0.867 101 D CB 0.060 40.890 40.800 0.050 0.000 0.933 101 D HN 0.474 nan 8.370 nan 0.000 0.520 102 I N 2.059 122.684 120.570 0.092 0.000 2.421 102 I HA 0.002 4.172 4.170 -0.000 0.000 0.291 102 I C 1.375 177.557 176.117 0.107 0.000 1.089 102 I CA -0.001 61.368 61.300 0.114 0.000 1.354 102 I CB 0.799 38.891 38.000 0.153 0.000 1.413 102 I HN -0.359 nan 8.210 nan 0.000 0.513 103 K N 5.163 125.620 120.400 0.094 0.000 2.348 103 K HA 0.238 4.558 4.320 -0.000 0.000 0.194 103 K C 0.750 177.403 176.600 0.088 0.000 1.052 103 K CA 0.289 56.625 56.287 0.081 0.000 1.004 103 K CB 0.297 32.831 32.500 0.057 0.000 0.873 103 K HN 0.625 nan 8.250 nan 0.000 0.523 104 R N 0.960 121.523 120.500 0.105 0.000 2.584 104 R HA 0.699 5.039 4.340 -0.000 0.000 0.276 104 R C -1.250 175.121 176.300 0.117 0.000 1.046 104 R CA -0.580 55.572 56.100 0.086 0.000 0.906 104 R CB 0.436 30.784 30.300 0.079 0.000 1.215 104 R HN 0.066 nan 8.270 nan 0.000 0.449 105 I N 1.335 121.916 120.570 0.019 0.000 2.466 105 I HA 0.497 4.667 4.170 -0.000 0.000 0.289 105 I C 0.052 176.015 176.117 -0.256 0.000 1.026 105 I CA -1.091 60.218 61.300 0.015 0.000 1.078 105 I CB 2.429 40.564 38.000 0.225 0.000 1.249 105 I HN 0.628 nan 8.210 nan 0.000 0.429 106 S N 4.140 119.549 115.700 -0.485 0.000 2.475 106 S HA 0.780 5.250 4.470 -0.000 0.000 0.298 106 S C -0.551 173.897 174.600 -0.253 0.000 1.119 106 S CA -0.104 57.672 58.200 -0.706 0.000 1.085 106 S CB 1.376 63.611 63.200 -1.608 0.000 1.028 106 S HN 0.755 nan 8.310 nan 0.000 0.489 107 T N 1.871 116.389 114.554 -0.061 0.000 2.718 107 T HA 0.285 4.635 4.350 -0.000 0.000 0.306 107 T C -1.398 173.437 174.700 0.224 0.000 1.485 107 T CA -0.652 61.540 62.100 0.153 0.000 0.997 107 T CB 0.744 69.775 68.868 0.272 0.000 1.504 107 T HN 0.851 nan 8.240 nan 0.000 0.497 108 H N 0.045 119.217 119.070 0.170 0.000 2.897 108 H HA 0.388 4.944 4.556 0.000 0.000 0.347 108 H C 1.574 177.034 175.328 0.221 0.000 1.068 108 H CA 1.385 57.523 56.048 0.150 0.000 1.426 108 H CB 0.763 30.591 29.762 0.109 0.000 1.410 108 H HN 0.741 nan 8.280 nan 0.000 0.597 109 G N 2.708 111.473 108.800 -0.058 0.000 2.469 109 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.220 109 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.220 109 G C 1.094 176.210 174.900 0.361 0.000 1.136 109 G CA 0.954 46.144 45.100 0.149 0.000 0.759 109 G HN 0.718 nan 8.290 nan 0.000 0.562 110 H N 0.744 120.099 119.070 0.474 0.000 2.353 110 H HA 0.130 4.686 4.556 -0.000 0.000 0.300 110 H C 2.821 178.231 175.328 0.136 0.000 1.090 110 H CA 0.925 57.137 56.048 0.273 0.000 1.327 110 H CB -0.633 29.259 29.762 0.217 0.000 1.383 110 H HN 0.386 nan 8.280 nan 0.000 0.508 111 A N 0.950 123.945 122.820 0.293 0.000 1.873 111 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 111 A C 2.348 179.805 177.584 -0.211 0.000 1.186 111 A CA 1.087 53.090 52.037 -0.057 0.000 0.616 111 A CB -1.183 17.856 19.000 0.065 0.000 0.823 111 A HN 0.647 nan 8.150 nan 0.000 0.442 112 W N 0.870 122.055 121.300 -0.192 0.000 2.318 112 W HA -0.269 4.391 4.660 0.000 0.000 0.313 112 W C 2.217 178.571 176.519 -0.276 0.000 1.221 112 W CA 2.183 59.343 57.345 -0.310 0.000 1.266 112 W CB -0.214 28.852 29.460 -0.656 0.000 1.150 112 W HN 0.422 nan 8.180 nan 0.000 0.496 113 A N 0.195 122.917 122.820 -0.163 0.000 2.019 113 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 113 A C 1.857 179.294 177.584 -0.245 0.000 1.164 113 A CA 1.598 53.508 52.037 -0.212 0.000 0.644 113 A CB -0.800 18.162 19.000 -0.063 0.000 0.805 113 A HN 0.549 nan 8.150 nan 0.000 0.449 114 Q N -1.998 117.660 119.800 -0.237 0.000 2.403 114 Q HA 0.056 4.396 4.340 -0.000 0.000 0.203 114 Q C 0.585 176.435 176.000 -0.249 0.000 0.932 114 Q CA 0.302 55.999 55.803 -0.177 0.000 0.945 114 Q CB 0.078 28.802 28.738 -0.023 0.000 1.045 114 Q HN 0.695 nan 8.270 nan 0.000 0.511 115 C N -0.767 118.284 119.300 -0.415 0.000 3.255 115 C HA 0.229 4.689 4.460 -0.000 0.000 0.282 115 C C 2.002 176.792 174.990 -0.334 0.000 1.441 115 C CA -0.643 58.165 59.018 -0.351 0.000 1.785 115 C CB -0.449 27.015 27.740 -0.459 0.000 2.583 115 C HN 0.483 nan 8.230 nan 0.000 0.615 116 R N 1.293 121.539 120.500 -0.423 0.000 2.096 116 R HA -0.142 4.198 4.340 -0.000 0.000 0.240 116 R C 1.813 177.990 176.300 -0.204 0.000 1.139 116 R CA 1.714 57.560 56.100 -0.424 0.000 0.952 116 R CB -0.304 29.781 30.300 -0.358 0.000 0.854 116 R HN 0.496 nan 8.270 nan 0.000 0.436 117 L N -0.906 120.256 121.223 -0.101 0.000 2.012 117 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 117 L C 2.410 179.289 176.870 0.014 0.000 1.073 117 L CA 1.733 56.548 54.840 -0.041 0.000 0.748 117 L CB -0.629 41.429 42.059 -0.002 0.000 0.891 117 L HN 0.396 nan 8.230 nan 0.000 0.431 118 W N 0.130 121.402 121.300 -0.047 0.000 2.354 118 W HA -0.201 4.459 4.660 -0.000 0.000 0.315 118 W C 2.370 178.933 176.519 0.073 0.000 1.206 118 W CA 1.759 59.155 57.345 0.085 0.000 1.290 118 W CB -0.245 29.248 29.460 0.056 0.000 1.152 118 W HN -0.204 nan 8.180 nan 0.000 0.489 119 V N 0.854 120.904 119.914 0.228 0.000 2.343 119 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 119 V C 1.908 177.952 176.094 -0.084 0.000 1.051 119 V CA 2.375 64.743 62.300 0.114 0.000 1.036 119 V CB -0.998 30.821 31.823 -0.007 0.000 0.654 119 V HN 0.059 nan 8.190 nan 0.000 0.451 120 D N -0.445 119.883 120.400 -0.120 0.000 2.178 120 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 120 D C 2.156 178.341 176.300 -0.192 0.000 0.980 120 D CA 1.520 55.447 54.000 -0.120 0.000 0.842 120 D CB -0.025 40.708 40.800 -0.111 0.000 0.948 120 D HN 0.664 nan 8.370 nan 0.000 0.472 121 E N -0.601 119.412 120.200 -0.312 0.000 2.042 121 E HA -0.122 4.228 4.350 -0.000 0.000 0.189 121 E C 1.478 177.707 176.600 -0.618 0.000 0.974 121 E CA 0.712 56.818 56.400 -0.490 0.000 0.806 121 E CB 0.048 29.352 29.700 -0.660 0.000 0.769 121 E HN 0.364 nan 8.360 nan 0.000 0.451 122 H N -0.808 117.890 119.070 -0.621 0.000 2.525 122 H HA 0.269 4.824 4.556 -0.000 0.000 0.275 122 H C 0.190 175.255 175.328 -0.439 0.000 0.984 122 H CA 0.529 56.138 56.048 -0.730 0.000 1.264 122 H CB 0.667 29.479 29.762 -1.584 0.000 1.432 122 H HN 0.042 nan 8.280 nan 0.000 0.549 123 L N 1.848 122.942 121.223 -0.214 0.000 2.625 123 L HA 0.217 4.557 4.340 -0.000 0.000 0.255 123 L C -1.880 175.001 176.870 0.018 0.000 1.493 123 L CA -1.043 53.789 54.840 -0.014 0.000 0.796 123 L CB 1.849 43.993 42.059 0.141 0.000 1.064 123 L HN 0.068 nan 8.230 nan 0.000 0.516 124 P HA -0.048 nan 4.420 nan 0.000 0.226 124 P C 0.586 177.909 177.300 0.039 0.000 1.153 124 P CA 0.969 64.065 63.100 -0.007 0.000 0.777 124 P CB 0.341 32.015 31.700 -0.043 0.000 0.794 125 N N -0.089 118.640 118.700 0.048 0.000 2.353 125 N HA 0.088 4.828 4.740 -0.000 0.000 0.185 125 N C 0.721 176.286 175.510 0.092 0.000 1.098 125 N CA 0.094 53.179 53.050 0.060 0.000 0.872 125 N CB -0.141 38.373 38.487 0.045 0.000 0.970 125 N HN 0.098 nan 8.380 nan 0.000 0.467 126 A N 0.806 123.705 122.820 0.132 0.000 2.409 126 A HA 0.492 4.812 4.320 -0.000 0.000 0.262 126 A C 0.312 178.016 177.584 0.201 0.000 1.113 126 A CA -0.090 52.052 52.037 0.174 0.000 0.790 126 A CB -0.304 18.841 19.000 0.242 0.000 1.046 126 A HN 0.331 nan 8.150 nan 0.000 0.496 127 D N 0.469 120.943 120.400 0.124 0.000 2.326 127 D HA 0.530 5.170 4.640 -0.000 0.000 0.251 127 D C -0.675 175.591 176.300 -0.057 0.000 1.023 127 D CA -0.436 53.608 54.000 0.075 0.000 0.966 127 D CB 0.718 41.538 40.800 0.034 0.000 1.156 127 D HN 0.747 nan 8.370 nan 0.000 0.494 128 Y N 0.435 120.502 120.300 -0.388 0.000 2.323 128 Y HA 0.480 5.030 4.550 -0.000 0.000 0.331 128 Y C -0.579 175.026 175.900 -0.492 0.000 1.092 128 Y CA -1.034 56.577 58.100 -0.815 0.000 1.150 128 Y CB 1.428 39.025 38.460 -1.439 0.000 1.200 128 Y HN 0.304 nan 8.280 nan 0.000 0.472 129 V N 8.787 128.065 119.914 -1.060 0.000 2.376 129 V HA 0.344 4.464 4.120 -0.000 0.000 0.287 129 V C -2.363 172.962 176.094 -1.282 0.000 1.015 129 V CA -2.199 59.561 62.300 -0.899 0.000 0.834 129 V CB 1.288 32.823 31.823 -0.480 0.000 1.001 129 V HN 0.736 nan 8.190 nan 0.000 0.428 130 P HA 0.233 nan 4.420 nan 0.000 0.264 130 P C 0.272 177.312 177.300 -0.433 0.000 1.193 130 P CA 0.581 63.205 63.100 -0.794 0.000 0.763 130 P CB 0.731 32.198 31.700 -0.388 0.000 0.810 131 G N 0.661 109.297 108.800 -0.273 0.000 2.644 131 G HA2 0.427 4.387 3.960 -0.000 0.000 0.307 131 G HA3 0.427 4.387 3.960 -0.000 0.000 0.307 131 G C 0.723 175.578 174.900 -0.076 0.000 1.250 131 G CA -0.393 44.617 45.100 -0.151 0.000 0.996 131 G HN 0.391 nan 8.290 nan 0.000 0.489 132 S N -1.624 114.075 115.700 -0.002 0.000 2.475 132 S HA 0.283 4.752 4.470 -0.000 0.000 0.224 132 S C 1.052 175.761 174.600 0.181 0.000 1.042 132 S CA 0.939 59.165 58.200 0.043 0.000 0.935 132 S CB -0.149 63.073 63.200 0.037 0.000 0.801 132 S HN 1.473 nan 8.310 nan 0.000 0.509 133 S N 0.152 115.962 115.700 0.183 0.000 2.596 133 S HA 0.476 4.946 4.470 -0.000 0.000 0.270 133 S C 0.682 175.411 174.600 0.215 0.000 1.155 133 S CA -0.067 58.276 58.200 0.239 0.000 0.827 133 S CB 0.908 64.210 63.200 0.171 0.000 1.130 133 S HN 0.309 nan 8.310 nan 0.000 0.467 134 T N -1.181 113.528 114.554 0.257 0.000 2.788 134 T HA -0.013 4.337 4.350 -0.000 0.000 0.268 134 T C 1.990 176.792 174.700 0.169 0.000 1.044 134 T CA 1.363 63.617 62.100 0.257 0.000 1.139 134 T CB -0.978 68.125 68.868 0.392 0.000 0.867 134 T HN 1.069 nan 8.240 nan 0.000 0.454 135 A N 1.917 124.822 122.820 0.142 0.000 1.898 135 A HA 0.383 4.703 4.320 -0.000 0.000 0.216 135 A C 2.846 180.488 177.584 0.096 0.000 1.181 135 A CA 1.809 53.903 52.037 0.096 0.000 0.620 135 A CB -1.411 17.640 19.000 0.086 0.000 0.819 135 A HN 0.764 nan 8.150 nan 0.000 0.442 136 A N -0.616 122.265 122.820 0.102 0.000 1.933 136 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 136 A C 2.432 180.084 177.584 0.113 0.000 1.175 136 A CA 2.007 54.100 52.037 0.093 0.000 0.628 136 A CB -0.858 18.191 19.000 0.081 0.000 0.814 136 A HN 0.437 nan 8.150 nan 0.000 0.444 137 S N -0.028 115.732 115.700 0.101 0.000 2.359 137 S HA 0.088 4.558 4.470 -0.000 0.000 0.224 137 S C 1.462 176.175 174.600 0.187 0.000 1.035 137 S CA 0.718 58.969 58.200 0.084 0.000 1.018 137 S CB -0.596 62.589 63.200 -0.026 0.000 0.876 137 S HN 0.854 nan 8.310 nan 0.000 0.448 141 L N 1.168 122.405 121.223 0.023 0.000 2.191 141 L HA 0.101 4.441 4.340 -0.000 0.000 0.212 141 L C 2.538 179.379 176.870 -0.047 0.000 1.103 141 L CA 0.806 55.617 54.840 -0.048 0.000 0.769 141 L CB -0.321 41.770 42.059 0.052 0.000 0.908 141 L HN 0.162 nan 8.230 nan 0.000 0.438 142 L N -0.826 120.387 121.223 -0.016 0.000 2.465 142 L HA -0.050 4.290 4.340 -0.000 0.000 0.224 142 L C 0.790 177.643 176.870 -0.029 0.000 1.145 142 L CA 0.277 55.109 54.840 -0.014 0.000 0.834 142 L CB -0.347 41.713 42.059 0.002 0.000 0.944 142 L HN 0.201 nan 8.230 nan 0.000 0.451 143 E N 0.278 120.449 120.200 -0.048 0.000 2.313 143 E HA 0.074 4.424 4.350 -0.000 0.000 0.276 143 E C 0.798 177.355 176.600 -0.072 0.000 1.031 143 E CA 0.680 57.046 56.400 -0.056 0.000 0.857 143 E CB 0.871 30.534 29.700 -0.063 0.000 1.040 143 E HN 0.226 nan 8.360 nan 0.000 0.408 144 D N 2.623 122.990 120.400 -0.055 0.000 2.178 144 D HA -0.176 4.464 4.640 -0.000 0.000 0.202 144 D C 0.836 177.095 176.300 -0.068 0.000 0.974 144 D CA 1.357 55.325 54.000 -0.053 0.000 0.841 144 D CB -0.323 40.455 40.800 -0.036 0.000 0.953 144 D HN 0.457 nan 8.370 nan 0.000 0.478 145 D N -0.851 119.505 120.400 -0.074 0.000 2.336 145 D HA 0.426 5.066 4.640 -0.000 0.000 0.228 145 D C 0.782 177.008 176.300 -0.123 0.000 1.120 145 D CA 0.283 54.235 54.000 -0.079 0.000 0.839 145 D CB -0.458 40.307 40.800 -0.058 0.000 0.932 145 D HN 0.503 nan 8.370 nan 0.000 0.509 146 A N 2.188 124.895 122.820 -0.188 0.000 2.565 146 A HA 0.266 4.586 4.320 -0.000 0.000 0.237 146 A C -1.191 176.191 177.584 -0.337 0.000 1.053 146 A CA -0.724 51.105 52.037 -0.347 0.000 0.755 146 A CB 0.195 18.871 19.000 -0.541 0.000 0.980 146 A HN 0.169 nan 8.150 nan 0.000 0.506 147 P HA 0.185 nan 4.420 nan 0.000 0.253 147 P C -0.958 176.344 177.300 0.003 0.000 1.459 147 P CA 0.557 63.595 63.100 -0.104 0.000 0.908 147 P CB -0.583 31.114 31.700 -0.004 0.000 1.470 148 Y N -3.792 116.490 120.300 -0.031 0.000 2.670 148 Y HA 0.617 5.167 4.550 -0.000 0.000 0.334 148 Y C 0.563 176.464 175.900 0.001 0.000 1.185 148 Y CA -1.179 56.906 58.100 -0.024 0.000 1.053 148 Y CB 0.238 38.670 38.460 -0.046 0.000 1.298 148 Y HN -0.397 nan 8.280 nan 0.000 0.459 149 E N 0.777 121.103 120.200 0.211 0.000 2.465 149 E HA 0.592 4.942 4.350 -0.000 0.000 0.209 149 E C -0.332 176.377 176.600 0.181 0.000 0.951 149 E CA 0.512 56.988 56.400 0.126 0.000 0.997 149 E CB 1.457 31.216 29.700 0.098 0.000 1.025 149 E HN 0.766 nan 8.360 nan 0.000 0.500 150 A N 0.186 123.175 122.820 0.282 0.000 2.594 150 A HA 0.906 5.226 4.320 -0.000 0.000 0.291 150 A C -1.408 176.317 177.584 0.235 0.000 1.105 150 A CA -0.311 51.865 52.037 0.231 0.000 0.694 150 A CB 1.513 20.626 19.000 0.189 0.000 1.291 150 A HN 0.083 nan 8.150 nan 0.000 0.410 151 A N 0.205 123.132 122.820 0.177 0.000 2.539 151 A HA 0.781 5.101 4.320 -0.000 0.000 0.296 151 A C -1.145 176.521 177.584 0.137 0.000 1.073 151 A CA -0.425 51.688 52.037 0.127 0.000 0.700 151 A CB 0.898 19.979 19.000 0.135 0.000 1.296 151 A HN 0.804 nan 8.150 nan 0.000 0.405 152 I N 1.401 122.066 120.570 0.157 0.000 2.336 152 I HA 0.514 4.684 4.170 -0.000 0.000 0.292 152 I C 0.168 176.444 176.117 0.265 0.000 0.991 152 I CA -0.273 61.137 61.300 0.184 0.000 1.227 152 I CB 1.032 39.118 38.000 0.145 0.000 1.366 152 I HN 0.948 nan 8.210 nan 0.000 0.466 153 C N 3.410 122.887 119.300 0.296 0.000 3.293 153 C HA 0.892 5.352 4.460 -0.000 0.000 0.362 153 C C -0.103 174.971 174.990 0.139 0.000 1.539 153 C CA -0.937 58.237 59.018 0.260 0.000 1.201 153 C CB 1.018 28.821 27.740 0.106 0.000 1.770 153 C HN 0.820 nan 8.230 nan 0.000 0.440 154 A N 0.910 123.530 122.820 -0.333 0.000 2.340 154 A HA 0.693 5.013 4.320 -0.000 0.000 0.268 154 A C -1.583 175.811 177.584 -0.317 0.000 1.100 154 A CA -0.962 50.603 52.037 -0.786 0.000 0.803 154 A CB -0.274 17.887 19.000 -1.398 0.000 1.043 154 A HN 0.760 nan 8.150 nan 0.000 0.488 155 P HA -0.158 nan 4.420 nan 0.000 0.219 155 P C 1.536 178.749 177.300 -0.145 0.000 1.146 155 P CA 0.641 63.661 63.100 -0.135 0.000 0.808 155 P CB 0.066 31.706 31.700 -0.100 0.000 0.779 156 L N -0.668 120.432 121.223 -0.205 0.000 1.990 156 L HA -0.181 4.159 4.340 -0.000 0.000 0.213 156 L C 2.077 178.872 176.870 -0.126 0.000 1.072 156 L CA 2.019 56.757 54.840 -0.170 0.000 0.755 156 L CB -1.365 40.566 42.059 -0.213 0.000 0.889 156 L HN -0.108 nan 8.230 nan 0.000 0.432 157 I N -0.045 120.445 120.570 -0.135 0.000 2.286 157 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 157 I C 2.545 178.633 176.117 -0.049 0.000 1.115 157 I CA 1.555 62.808 61.300 -0.078 0.000 1.392 157 I CB -1.406 36.554 38.000 -0.066 0.000 1.065 157 I HN 0.421 nan 8.210 nan 0.000 0.418 158 A N 0.250 123.038 122.820 -0.054 0.000 1.933 158 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 158 A C 2.449 180.015 177.584 -0.030 0.000 1.175 158 A CA 1.884 53.902 52.037 -0.031 0.000 0.628 158 A CB -0.746 18.236 19.000 -0.030 0.000 0.814 158 A HN 0.440 nan 8.150 nan 0.000 0.444 159 A N -0.727 122.067 122.820 -0.044 0.000 2.021 159 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 159 A C 1.856 179.419 177.584 -0.033 0.000 1.163 159 A CA 1.161 53.175 52.037 -0.038 0.000 0.676 159 A CB -0.311 18.661 19.000 -0.047 0.000 0.818 159 A HN 0.586 nan 8.150 nan 0.000 0.453 160 E N -0.178 119.999 120.200 -0.038 0.000 2.150 160 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 160 E C 0.055 176.645 176.600 -0.017 0.000 0.985 160 E CA 0.598 56.980 56.400 -0.029 0.000 0.814 160 E CB 0.059 29.740 29.700 -0.032 0.000 0.752 160 E HN 0.473 nan 8.360 nan 0.000 0.466 161 Q N 0.605 120.396 119.800 -0.013 0.000 2.400 161 Q HA 0.121 4.461 4.340 -0.000 0.000 0.255 161 Q C -1.864 174.135 176.000 -0.002 0.000 1.008 161 Q CA -1.785 54.016 55.803 -0.004 0.000 0.841 161 Q CB 1.314 30.054 28.738 0.003 0.000 1.220 161 Q HN 0.135 nan 8.270 nan 0.000 0.474 162 P HA -0.110 nan 4.420 nan 0.000 0.225 162 P C 0.833 178.135 177.300 0.003 0.000 1.148 162 P CA 0.854 63.953 63.100 -0.001 0.000 0.779 162 P CB 0.348 32.047 31.700 -0.002 0.000 0.780 163 G N -0.541 108.262 108.800 0.004 0.000 2.985 163 G HA2 0.192 4.152 3.960 -0.000 0.000 0.209 163 G HA3 0.192 4.152 3.960 -0.000 0.000 0.209 163 G C 0.475 175.382 174.900 0.012 0.000 1.165 163 G CA -0.106 44.998 45.100 0.007 0.000 0.776 163 G HN 0.209 nan 8.290 nan 0.000 0.541 164 L N 1.152 122.383 121.223 0.013 0.000 2.313 164 L HA 0.436 4.776 4.340 -0.000 0.000 0.283 164 L C -1.049 175.831 176.870 0.016 0.000 1.013 164 L CA -1.026 53.826 54.840 0.020 0.000 0.816 164 L CB 1.845 43.918 42.059 0.023 0.000 1.236 164 L HN -0.131 nan 8.230 nan 0.000 0.419 165 N N 1.718 120.431 118.700 0.022 0.000 2.421 165 N HA 0.338 5.078 4.740 -0.000 0.000 0.285 165 N C -0.590 174.933 175.510 0.022 0.000 1.027 165 N CA -0.444 52.618 53.050 0.020 0.000 0.918 165 N CB 2.328 40.829 38.487 0.024 0.000 1.152 165 N HN 0.160 nan 8.380 nan 0.000 0.485 166 V N 3.474 123.396 119.914 0.012 0.000 2.470 166 V HA 0.083 4.203 4.120 -0.000 0.000 0.276 166 V C 1.413 177.515 176.094 0.014 0.000 1.040 166 V CA 0.117 62.421 62.300 0.006 0.000 1.008 166 V CB 0.325 32.143 31.823 -0.009 0.000 0.990 166 V HN 0.618 nan 8.190 nan 0.000 0.477 167 L N 4.017 125.251 121.223 0.019 0.000 2.515 167 L HA 0.514 4.854 4.340 -0.000 0.000 0.223 167 L C 0.795 177.680 176.870 0.025 0.000 1.079 167 L CA 0.555 55.421 54.840 0.042 0.000 0.857 167 L CB 0.369 42.477 42.059 0.082 0.000 1.050 167 L HN 0.754 nan 8.230 nan 0.000 0.476 168 A N 0.561 123.342 122.820 -0.065 0.000 2.589 168 A HA 0.612 4.932 4.320 -0.000 0.000 0.296 168 A C -1.256 176.193 177.584 -0.224 0.000 1.062 168 A CA -0.550 51.376 52.037 -0.186 0.000 0.686 168 A CB 1.340 20.033 19.000 -0.511 0.000 1.282 168 A HN 0.145 nan 8.150 nan 0.000 0.404 169 E N 0.650 120.727 120.200 -0.205 0.000 2.336 169 E HA 0.593 4.943 4.350 -0.000 0.000 0.267 169 E C -1.030 175.473 176.600 -0.162 0.000 0.906 169 E CA -0.755 55.558 56.400 -0.145 0.000 0.781 169 E CB 1.576 31.234 29.700 -0.070 0.000 1.261 169 E HN 0.426 nan 8.360 nan 0.000 0.436 170 D N 0.837 121.184 120.400 -0.088 0.000 2.737 170 D HA -0.177 4.463 4.640 -0.000 0.000 0.238 170 D C 0.268 176.514 176.300 -0.089 0.000 1.157 170 D CA 1.142 55.115 54.000 -0.045 0.000 0.694 170 D CB -1.007 39.779 40.800 -0.024 0.000 1.021 170 D HN 0.624 nan 8.370 nan 0.000 0.420 171 I N -2.606 117.879 120.570 -0.142 0.000 3.883 171 I HA 0.356 4.526 4.170 -0.000 0.000 0.326 171 I C 1.372 177.488 176.117 -0.001 0.000 1.283 171 I CA -0.201 60.909 61.300 -0.317 0.000 1.161 171 I CB 0.339 37.826 38.000 -0.855 0.000 1.012 171 I HN 0.173 nan 8.210 nan 0.000 0.421 172 G N 1.186 110.106 108.800 0.200 0.000 2.432 172 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.239 172 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.239 172 G C 0.115 175.097 174.900 0.135 0.000 1.291 172 G CA -0.065 45.209 45.100 0.290 0.000 0.863 172 G HN 0.179 nan 8.290 nan 0.000 0.560 173 D N 0.105 120.554 120.400 0.083 0.000 2.133 173 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 173 D C 0.973 177.304 176.300 0.051 0.000 0.997 173 D CA 1.268 55.298 54.000 0.050 0.000 0.840 173 D CB 0.158 40.961 40.800 0.004 0.000 0.947 173 D HN 0.394 nan 8.370 nan 0.000 0.452 174 N N -0.212 118.521 118.700 0.056 0.000 2.476 174 N HA 0.132 4.872 4.740 -0.000 0.000 0.257 174 N C -2.050 173.477 175.510 0.029 0.000 0.970 174 N CA -1.828 51.241 53.050 0.032 0.000 0.938 174 N CB 1.874 40.370 38.487 0.014 0.000 1.144 174 N HN -0.192 nan 8.380 nan 0.000 0.500 175 P HA 0.009 nan 4.420 nan 0.000 0.223 175 P C -0.274 177.022 177.300 -0.007 0.000 1.151 175 P CA 0.954 64.062 63.100 0.013 0.000 0.787 175 P CB 0.552 32.263 31.700 0.018 0.000 0.788 176 D N -0.341 120.054 120.400 -0.008 0.000 2.340 176 D HA 0.187 4.827 4.640 -0.000 0.000 0.217 176 D C 0.794 177.077 176.300 -0.029 0.000 1.081 176 D CA -0.060 53.930 54.000 -0.017 0.000 0.842 176 D CB 0.059 40.853 40.800 -0.011 0.000 0.934 176 D HN 0.099 nan 8.370 nan 0.000 0.511 177 A N 0.949 123.747 122.820 -0.036 0.000 2.531 177 A HA 0.321 4.641 4.320 -0.000 0.000 0.236 177 A C 0.484 178.021 177.584 -0.079 0.000 1.062 177 A CA 0.015 52.019 52.037 -0.055 0.000 0.760 177 A CB 0.297 19.266 19.000 -0.052 0.000 0.995 177 A HN 0.095 nan 8.150 nan 0.000 0.501 178 V N -0.285 119.582 119.914 -0.079 0.000 2.925 178 V HA 0.816 4.935 4.120 -0.000 0.000 0.311 178 V C -0.217 175.813 176.094 -0.106 0.000 1.104 178 V CA -0.611 61.646 62.300 -0.072 0.000 0.954 178 V CB 1.599 33.400 31.823 -0.037 0.000 1.022 178 V HN 0.819 nan 8.190 nan 0.000 0.427 179 T N 3.068 117.557 114.554 -0.107 0.000 2.824 179 T HA 0.602 4.952 4.350 -0.000 0.000 0.280 179 T C -0.256 174.294 174.700 -0.251 0.000 0.995 179 T CA -0.409 61.537 62.100 -0.258 0.000 1.009 179 T CB 1.431 70.054 68.868 -0.409 0.000 0.955 179 T HN 0.882 nan 8.240 nan 0.000 0.452 180 R N 1.945 122.251 120.500 -0.323 0.000 2.346 180 R HA 0.600 4.940 4.340 -0.000 0.000 0.311 180 R C -1.411 174.661 176.300 -0.381 0.000 0.983 180 R CA -0.447 55.535 56.100 -0.197 0.000 0.880 180 R CB 0.504 30.749 30.300 -0.092 0.000 1.100 180 R HN 0.493 nan 8.270 nan 0.000 0.453 181 F N 4.520 124.455 119.950 -0.026 0.000 2.579 181 F HA 0.515 5.042 4.527 -0.000 0.000 0.324 181 F C 0.100 175.864 175.800 -0.059 0.000 1.058 181 F CA -1.022 56.957 58.000 -0.035 0.000 0.944 181 F CB 1.688 40.665 39.000 -0.038 0.000 1.245 181 F HN 0.345 nan 8.300 nan 0.000 0.477 182 I N 0.732 121.376 120.570 0.123 0.000 2.689 182 I HA 0.670 4.840 4.170 -0.000 0.000 0.299 182 I C -1.728 174.377 176.117 -0.020 0.000 1.059 182 I CA -1.182 60.103 61.300 -0.025 0.000 1.055 182 I CB 2.139 40.070 38.000 -0.116 0.000 1.243 182 I HN 0.394 nan 8.210 nan 0.000 0.425 183 L N 6.158 127.330 121.223 -0.084 0.000 2.272 183 L HA 0.609 4.949 4.340 -0.000 0.000 0.289 183 L C -0.769 176.066 176.870 -0.059 0.000 1.032 183 L CA -0.282 54.529 54.840 -0.048 0.000 0.810 183 L CB 1.490 43.518 42.059 -0.052 0.000 1.205 183 L HN 0.528 nan 8.230 nan 0.000 0.422 184 V N 4.429 124.336 119.914 -0.011 0.000 2.448 184 V HA 0.738 4.858 4.120 -0.000 0.000 0.295 184 V C 0.038 176.140 176.094 0.013 0.000 1.025 184 V CA -0.277 62.008 62.300 -0.024 0.000 0.859 184 V CB 1.378 33.189 31.823 -0.021 0.000 0.988 184 V HN 0.894 nan 8.190 nan 0.000 0.431 185 S N 5.305 121.008 115.700 0.004 0.000 2.745 185 S HA 0.715 5.185 4.470 -0.000 0.000 0.306 185 S C -0.242 174.364 174.600 0.010 0.000 1.137 185 S CA -1.081 57.130 58.200 0.019 0.000 0.900 185 S CB 1.765 64.983 63.200 0.030 0.000 1.176 185 S HN 0.611 nan 8.310 nan 0.000 0.520 186 R N 0.741 121.249 120.500 0.013 0.000 2.738 186 R HA 0.348 4.688 4.340 -0.000 0.000 0.268 186 R C -2.466 173.849 176.300 0.025 0.000 1.062 186 R CA -1.367 54.742 56.100 0.015 0.000 1.158 186 R CB -0.437 29.870 30.300 0.012 0.000 1.046 186 R HN 0.471 nan 8.270 nan 0.000 0.493 187 P HA 0.044 nan 4.420 nan 0.000 0.267 187 P C -0.398 176.930 177.300 0.047 0.000 1.205 187 P CA 0.247 63.378 63.100 0.052 0.000 0.765 187 P CB 1.033 32.768 31.700 0.058 0.000 0.828 188 G N 1.078 109.913 108.800 0.058 0.000 3.137 188 G HA2 0.633 4.593 3.960 -0.000 0.000 0.196 188 G HA3 0.633 4.593 3.960 -0.000 0.000 0.196 188 G C -1.172 173.764 174.900 0.061 0.000 1.135 188 G CA -0.289 44.840 45.100 0.050 0.000 0.803 188 G HN 0.556 nan 8.290 nan 0.000 0.619 189 A N -0.515 122.340 122.820 0.058 0.000 2.351 189 A HA 0.643 4.963 4.320 -0.000 0.000 0.257 189 A C 0.228 177.869 177.584 0.096 0.000 1.087 189 A CA -0.357 51.719 52.037 0.066 0.000 0.798 189 A CB 0.147 19.180 19.000 0.054 0.000 1.033 189 A HN 0.573 nan 8.150 nan 0.000 0.488 190 L N 2.415 123.706 121.223 0.114 0.000 2.455 190 L HA 0.153 4.493 4.340 -0.000 0.000 0.272 190 L C -1.702 175.277 176.870 0.182 0.000 1.174 190 L CA -1.323 53.613 54.840 0.160 0.000 0.869 190 L CB 0.361 42.523 42.059 0.172 0.000 1.130 190 L HN 0.525 nan 8.230 nan 0.000 0.474 191 P HA -0.017 nan 4.420 nan 0.000 0.266 191 P C -0.485 176.963 177.300 0.246 0.000 1.193 191 P CA -0.196 63.023 63.100 0.197 0.000 0.770 191 P CB 0.362 32.187 31.700 0.208 0.000 0.836 192 E N 1.865 122.139 120.200 0.122 0.000 2.413 192 E HA -0.024 4.325 4.350 -0.000 0.000 0.263 192 E C 0.529 177.079 176.600 -0.083 0.000 1.015 192 E CA 0.123 56.537 56.400 0.024 0.000 0.916 192 E CB 0.426 30.126 29.700 -0.001 0.000 0.947 192 E HN 0.330 nan 8.360 nan 0.000 0.440 193 R N 1.392 121.650 120.500 -0.402 0.000 2.489 193 R HA -0.008 4.332 4.340 -0.000 0.000 0.287 193 R C 0.921 177.094 176.300 -0.211 0.000 1.053 193 R CA 0.720 56.461 56.100 -0.599 0.000 1.036 193 R CB 0.383 30.247 30.300 -0.728 0.000 0.966 193 R HN 0.605 nan 8.270 nan 0.000 0.432 194 T N 0.281 114.766 114.554 -0.115 0.000 2.990 194 T HA 0.222 4.572 4.350 -0.000 0.000 0.249 194 T C 1.257 175.930 174.700 -0.045 0.000 1.039 194 T CA 0.458 62.526 62.100 -0.052 0.000 1.036 194 T CB 0.510 69.372 68.868 -0.011 0.000 0.994 194 T HN 0.797 nan 8.240 nan 0.000 0.489 195 G N 1.253 110.024 108.800 -0.049 0.000 2.213 195 G HA2 0.060 4.020 3.960 -0.000 0.000 0.226 195 G HA3 0.060 4.020 3.960 -0.000 0.000 0.226 195 G C 0.282 175.173 174.900 -0.015 0.000 0.992 195 G CA -0.357 44.725 45.100 -0.030 0.000 0.632 195 G HN 1.437 nan 8.290 nan 0.000 0.511 196 A N 0.937 123.751 122.820 -0.010 0.000 2.763 196 A HA 0.659 4.979 4.320 -0.000 0.000 0.325 196 A C -0.599 176.981 177.584 -0.008 0.000 1.209 196 A CA -0.181 51.851 52.037 -0.008 0.000 0.764 196 A CB 0.732 19.730 19.000 -0.003 0.000 1.120 196 A HN 0.217 nan 8.150 nan 0.000 0.463 197 D N 0.726 121.116 120.400 -0.017 0.000 2.477 197 D HA 0.500 5.140 4.640 -0.000 0.000 0.234 197 D C -0.820 175.394 176.300 -0.144 0.000 1.048 197 D CA -0.441 53.536 54.000 -0.039 0.000 0.959 197 D CB 2.282 43.131 40.800 0.081 0.000 1.408 197 D HN 0.424 nan 8.370 nan 0.000 0.496 198 K N -0.155 120.031 120.400 -0.358 0.000 2.426 198 K HA 0.552 4.872 4.320 -0.000 0.000 0.251 198 K C -1.480 174.726 176.600 -0.656 0.000 0.941 198 K CA -0.406 55.586 56.287 -0.493 0.000 0.808 198 K CB 2.128 34.255 32.500 -0.622 0.000 1.265 198 K HN 0.281 nan 8.250 nan 0.000 0.432 199 T N 1.563 115.897 114.554 -0.366 0.000 2.886 199 T HA 0.384 4.734 4.350 -0.000 0.000 0.292 199 T C -1.203 173.427 174.700 -0.117 0.000 1.012 199 T CA -0.538 61.431 62.100 -0.220 0.000 0.982 199 T CB 1.783 70.639 68.868 -0.021 0.000 1.018 199 T HN 0.497 nan 8.240 nan 0.000 0.451 200 T N 2.587 117.091 114.554 -0.082 0.000 2.841 200 T HA 0.752 5.102 4.350 -0.000 0.000 0.283 200 T C -0.311 174.349 174.700 -0.067 0.000 1.000 200 T CA -0.669 61.413 62.100 -0.029 0.000 0.977 200 T CB 1.300 70.199 68.868 0.051 0.000 0.979 200 T HN 0.635 nan 8.240 nan 0.000 0.446 201 V N 0.074 120.010 119.914 0.037 0.000 3.078 201 V HA 0.913 5.033 4.120 -0.000 0.000 0.311 201 V C -1.068 175.081 176.094 0.092 0.000 1.138 201 V CA -0.975 61.382 62.300 0.094 0.000 1.007 201 V CB 2.036 34.000 31.823 0.235 0.000 1.045 201 V HN 0.586 nan 8.190 nan 0.000 0.432 202 V N 2.525 122.484 119.914 0.075 0.000 2.407 202 V HA 0.528 4.648 4.120 -0.000 0.000 0.291 202 V C -0.363 175.799 176.094 0.114 0.000 1.018 202 V CA -0.418 61.918 62.300 0.061 0.000 0.842 202 V CB 1.687 33.460 31.823 -0.085 0.000 0.996 202 V HN 0.788 nan 8.190 nan 0.000 0.426 203 V N 7.649 127.703 119.914 0.234 0.000 2.328 203 V HA 0.386 4.506 4.120 -0.000 0.000 0.278 203 V C -2.414 173.912 176.094 0.388 0.000 1.021 203 V CA -2.096 60.374 62.300 0.284 0.000 0.838 203 V CB 1.587 33.597 31.823 0.312 0.000 0.999 203 V HN 0.686 nan 8.190 nan 0.000 0.447 204 P HA 0.213 nan 4.420 nan 0.000 0.275 204 P C -0.565 176.899 177.300 0.275 0.000 1.227 204 P CA -0.458 62.904 63.100 0.436 0.000 0.781 204 P CB 0.784 32.739 31.700 0.425 0.000 0.906 205 L N 6.891 128.236 121.223 0.202 0.000 2.283 205 L HA 0.305 4.645 4.340 -0.000 0.000 0.287 205 L C -1.833 175.104 176.870 0.111 0.000 1.073 205 L CA -1.861 53.108 54.840 0.214 0.000 0.822 205 L CB 0.618 42.839 42.059 0.270 0.000 1.186 205 L HN 0.298 nan 8.230 nan 0.000 0.436 206 P HA -0.046 nan 4.420 nan 0.000 0.216 206 P C -0.942 176.399 177.300 0.068 0.000 1.153 206 P CA 1.072 64.215 63.100 0.071 0.000 0.844 206 P CB 0.288 32.030 31.700 0.069 0.000 0.787 207 E N -0.752 119.494 120.200 0.076 0.000 2.308 207 E HA 0.313 4.663 4.350 -0.000 0.000 0.275 207 E C -1.419 175.196 176.600 0.025 0.000 0.890 207 E CA -0.759 55.700 56.400 0.098 0.000 0.754 207 E CB 1.529 31.352 29.700 0.204 0.000 1.207 207 E HN -0.183 nan 8.360 nan 0.000 0.426 208 D N 2.002 122.445 120.400 0.072 0.000 2.347 208 D HA 0.261 4.901 4.640 -0.000 0.000 0.235 208 D C -1.252 175.098 176.300 0.083 0.000 1.149 208 D CA 0.193 54.221 54.000 0.047 0.000 0.850 208 D CB 0.252 41.138 40.800 0.144 0.000 1.061 208 D HN 0.534 nan 8.370 nan 0.000 0.487 209 H N -0.001 119.108 119.070 0.066 0.000 3.037 209 H HA 0.553 5.109 4.556 -0.000 0.000 0.336 209 H C -2.894 172.452 175.328 0.029 0.000 1.323 209 H CA -1.965 54.109 56.048 0.043 0.000 1.159 209 H CB -0.161 29.622 29.762 0.035 0.000 1.882 209 H HN 0.040 nan 8.280 nan 0.000 0.535 210 P HA 0.190 nan 4.420 nan 0.000 0.265 210 P C 0.975 178.370 177.300 0.157 0.000 1.193 210 P CA 1.945 65.113 63.100 0.114 0.000 0.765 210 P CB 0.562 32.318 31.700 0.092 0.000 0.823 211 G N 2.248 111.080 108.800 0.053 0.000 2.179 211 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 211 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 211 G C 1.117 176.024 174.900 0.011 0.000 0.977 211 G CA 0.481 45.610 45.100 0.048 0.000 0.641 211 G HN 0.695 nan 8.290 nan 0.000 0.533 212 A N -0.635 122.103 122.820 -0.137 0.000 1.898 212 A HA 0.481 4.801 4.320 -0.000 0.000 0.216 212 A C 1.667 179.148 177.584 -0.171 0.000 1.181 212 A CA 1.736 53.613 52.037 -0.267 0.000 0.620 212 A CB -0.140 18.511 19.000 -0.582 0.000 0.819 212 A HN 1.398 nan 8.150 nan 0.000 0.442 216 I N 2.109 122.643 120.570 -0.060 0.000 2.163 216 I HA -0.197 3.973 4.170 -0.000 0.000 0.240 216 I C 2.412 178.521 176.117 -0.013 0.000 1.081 216 I CA 1.060 62.326 61.300 -0.057 0.000 1.353 216 I CB -0.191 37.761 38.000 -0.081 0.000 1.054 216 I HN 0.196 nan 8.210 nan 0.000 0.407 217 L N 0.435 121.668 121.223 0.016 0.000 2.043 217 L HA -0.296 4.044 4.340 -0.000 0.000 0.212 217 L C 2.203 179.153 176.870 0.134 0.000 1.075 217 L CA 1.652 56.573 54.840 0.135 0.000 0.752 217 L CB -0.781 41.296 42.059 0.030 0.000 0.891 217 L HN 0.316 nan 8.230 nan 0.000 0.432 218 D N -0.742 119.682 120.400 0.040 0.000 2.182 218 D HA -0.199 4.441 4.640 -0.000 0.000 0.201 218 D C 2.265 178.566 176.300 0.003 0.000 0.986 218 D CA 0.882 54.901 54.000 0.031 0.000 0.847 218 D CB 0.145 40.953 40.800 0.013 0.000 0.942 218 D HN 0.215 nan 8.370 nan 0.000 0.467 219 Q N -0.693 119.050 119.800 -0.094 0.000 2.135 219 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 219 Q C 2.106 177.965 176.000 -0.235 0.000 0.981 219 Q CA 0.999 56.674 55.803 -0.213 0.000 0.856 219 Q CB -0.505 28.006 28.738 -0.378 0.000 0.902 219 Q HN 0.455 nan 8.270 nan 0.000 0.425 220 F N 0.449 120.414 119.950 0.025 0.000 2.118 220 F HA 0.042 4.569 4.527 -0.000 0.000 0.293 220 F C 2.489 178.305 175.800 0.027 0.000 1.102 220 F CA 0.800 58.814 58.000 0.023 0.000 1.247 220 F CB -1.046 37.961 39.000 0.010 0.000 1.017 220 F HN 0.027 nan 8.300 nan 0.000 0.475 221 A N 0.190 123.144 122.820 0.223 0.000 1.902 221 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 221 A C 2.280 179.930 177.584 0.110 0.000 1.181 221 A CA 2.083 54.203 52.037 0.138 0.000 0.623 221 A CB -1.321 17.740 19.000 0.102 0.000 0.818 221 A HN 0.399 nan 8.150 nan 0.000 0.443 222 S N -0.829 114.927 115.700 0.092 0.000 2.547 222 S HA -0.033 4.437 4.470 -0.000 0.000 0.235 222 S C 1.389 176.050 174.600 0.101 0.000 0.980 222 S CA 0.952 59.205 58.200 0.089 0.000 0.941 222 S CB -0.239 63.000 63.200 0.065 0.000 0.763 222 S HN 0.607 nan 8.310 nan 0.000 0.532 223 R N 0.186 120.749 120.500 0.106 0.000 2.543 223 R HA 0.342 4.682 4.340 -0.000 0.000 0.323 223 R C 1.059 177.407 176.300 0.080 0.000 1.002 223 R CA 0.258 56.429 56.100 0.117 0.000 1.106 223 R CB 0.464 30.859 30.300 0.158 0.000 1.280 223 R HN 0.459 nan 8.270 nan 0.000 0.549 224 G N 1.160 110.002 108.800 0.071 0.000 2.176 224 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.252 224 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.252 224 G C -0.071 174.869 174.900 0.067 0.000 1.024 224 G CA 0.069 45.199 45.100 0.051 0.000 0.755 224 G HN 0.145 nan 8.290 nan 0.000 0.507 225 V N 0.781 120.760 119.914 0.108 0.000 2.328 225 V HA 0.416 4.536 4.120 -0.000 0.000 0.278 225 V C 0.547 176.680 176.094 0.064 0.000 1.021 225 V CA -1.079 61.288 62.300 0.112 0.000 0.838 225 V CB 1.367 33.327 31.823 0.228 0.000 0.999 225 V HN 0.405 nan 8.190 nan 0.000 0.447 226 N N 4.266 122.968 118.700 0.004 0.000 2.525 226 N HA 0.428 5.168 4.740 -0.000 0.000 0.271 226 N C -0.801 174.639 175.510 -0.117 0.000 1.194 226 N CA -0.021 53.007 53.050 -0.036 0.000 0.964 226 N CB 0.689 39.160 38.487 -0.027 0.000 1.126 226 N HN 0.586 nan 8.380 nan 0.000 0.452 227 L N 0.879 122.018 121.223 -0.140 0.000 2.334 227 L HA 0.395 4.735 4.340 -0.000 0.000 0.273 227 L C 0.795 177.590 176.870 -0.126 0.000 1.013 227 L CA -0.511 54.205 54.840 -0.207 0.000 0.816 227 L CB 1.926 43.833 42.059 -0.252 0.000 1.278 227 L HN 0.714 nan 8.230 nan 0.000 0.431 228 S N 0.652 116.279 115.700 -0.121 0.000 2.559 228 S HA 0.245 4.715 4.470 -0.000 0.000 0.226 228 S C 0.345 174.909 174.600 -0.060 0.000 1.030 228 S CA -0.437 57.717 58.200 -0.075 0.000 0.956 228 S CB 0.539 63.702 63.200 -0.062 0.000 0.900 228 S HN 0.689 nan 8.310 nan 0.000 0.510 229 R N 0.020 120.478 120.500 -0.071 0.000 2.536 229 R HA 0.680 5.020 4.340 -0.000 0.000 0.269 229 R C -2.410 173.868 176.300 -0.036 0.000 1.113 229 R CA -0.640 55.435 56.100 -0.041 0.000 0.948 229 R CB 1.671 31.957 30.300 -0.023 0.000 1.237 229 R HN 0.375 nan 8.270 nan 0.000 0.441 230 I N 1.875 122.442 120.570 -0.006 0.000 2.607 230 I HA 0.445 4.614 4.170 -0.000 0.000 0.290 230 I C -1.669 174.492 176.117 0.074 0.000 1.129 230 I CA -0.237 61.084 61.300 0.034 0.000 1.042 230 I CB 2.031 40.040 38.000 0.015 0.000 1.242 230 I HN 0.754 nan 8.210 nan 0.000 0.421 231 E N 5.159 125.436 120.200 0.128 0.000 2.290 231 E HA 0.445 4.795 4.350 -0.000 0.000 0.274 231 E C -1.375 175.344 176.600 0.198 0.000 0.889 231 E CA -0.671 55.809 56.400 0.132 0.000 0.760 231 E CB 1.755 31.505 29.700 0.084 0.000 1.206 231 E HN 0.657 nan 8.360 nan 0.000 0.419 232 S N 2.101 117.909 115.700 0.181 0.000 2.554 232 S HA 0.842 5.311 4.470 -0.000 0.000 0.278 232 S C -0.110 174.516 174.600 0.045 0.000 1.242 232 S CA -0.677 57.548 58.200 0.043 0.000 1.051 232 S CB 1.572 64.784 63.200 0.021 0.000 0.986 232 S HN 0.604 nan 8.310 nan 0.000 0.502 233 R N 1.650 122.165 120.500 0.025 0.000 2.538 233 R HA 0.768 5.108 4.340 -0.000 0.000 0.292 233 R C -3.568 172.745 176.300 0.020 0.000 1.008 233 R CA -2.180 53.964 56.100 0.074 0.000 0.896 233 R CB 0.049 30.407 30.300 0.097 0.000 1.187 233 R HN 0.675 nan 8.270 nan 0.000 0.440 234 P HA 0.237 nan 4.420 nan 0.000 0.268 234 P C -0.176 176.944 177.300 -0.299 0.000 1.205 234 P CA 0.115 62.997 63.100 -0.362 0.000 0.771 234 P CB 1.451 32.985 31.700 -0.277 0.000 0.858 240 G N -1.958 106.832 108.800 -0.016 0.000 2.848 240 G HA2 0.562 4.522 3.960 -0.000 0.000 0.208 240 G HA3 0.562 4.522 3.960 -0.000 0.000 0.208 240 G C 1.010 175.891 174.900 -0.031 0.000 1.152 240 G CA 2.686 47.803 45.100 0.028 0.000 0.789 240 G HN 3.064 nan 8.290 nan 0.000 0.531 241 H N -2.868 116.075 119.070 -0.211 0.000 3.132 241 H HA -0.191 4.365 4.556 -0.000 0.000 0.237 241 H C -0.054 174.801 175.328 -0.787 0.000 1.189 241 H CA 0.956 56.726 56.048 -0.464 0.000 1.129 241 H CB -2.800 26.682 29.762 -0.466 0.000 1.225 241 H HN 0.640 nan 8.280 nan 0.000 0.323 242 Y N -1.586 118.459 120.300 -0.425 0.000 2.562 242 Y HA 0.687 5.237 4.550 -0.000 0.000 0.345 242 Y C -0.404 175.090 175.900 -0.676 0.000 1.045 242 Y CA -1.720 56.043 58.100 -0.562 0.000 1.028 242 Y CB 1.419 39.517 38.460 -0.602 0.000 1.297 242 Y HN 0.327 nan 8.280 nan 0.000 0.463 243 F N 1.489 121.301 119.950 -0.229 0.000 2.492 243 F HA 0.601 5.128 4.527 -0.000 0.000 0.327 243 F C -0.984 174.548 175.800 -0.445 0.000 1.079 243 F CA -1.614 56.254 58.000 -0.219 0.000 0.967 243 F CB 1.017 39.972 39.000 -0.075 0.000 1.169 243 F HN 0.171 nan 8.300 nan 0.000 0.472 244 F N 0.845 120.963 119.950 0.281 0.000 2.402 244 F HA 0.378 4.905 4.527 -0.000 0.000 0.355 244 F C 0.317 176.197 175.800 0.134 0.000 1.123 244 F CA -0.782 57.317 58.000 0.165 0.000 1.021 244 F CB 1.760 40.833 39.000 0.121 0.000 1.160 244 F HN 0.287 nan 8.300 nan 0.000 0.451 245 S N 5.169 121.012 115.700 0.238 0.000 2.438 245 S HA 0.756 5.226 4.470 -0.000 0.000 0.293 245 S C -0.634 174.035 174.600 0.116 0.000 1.141 245 S CA -0.308 57.976 58.200 0.139 0.000 1.080 245 S CB -0.091 63.160 63.200 0.085 0.000 0.978 245 S HN 0.511 nan 8.310 nan 0.000 0.479 246 I N 3.941 124.561 120.570 0.083 0.000 2.533 246 I HA 0.373 4.542 4.170 -0.000 0.000 0.290 246 I C -1.103 174.985 176.117 -0.049 0.000 1.056 246 I CA -0.811 60.494 61.300 0.010 0.000 1.057 246 I CB 2.238 40.246 38.000 0.013 0.000 1.240 246 I HN 0.466 nan 8.210 nan 0.000 0.423 247 D N 5.609 125.953 120.400 -0.093 0.000 2.233 247 D HA 0.641 5.281 4.640 -0.000 0.000 0.240 247 D C -0.458 175.711 176.300 -0.219 0.000 1.074 247 D CA -0.078 53.858 54.000 -0.106 0.000 0.838 247 D CB 2.223 42.994 40.800 -0.049 0.000 1.124 247 D HN 0.567 nan 8.370 nan 0.000 0.475 248 A N 2.152 124.829 122.820 -0.239 0.000 2.356 248 A HA 0.512 4.832 4.320 -0.000 0.000 0.323 248 A C -0.648 176.838 177.584 -0.163 0.000 1.119 248 A CA -0.837 51.031 52.037 -0.282 0.000 0.790 248 A CB 0.998 19.774 19.000 -0.373 0.000 1.273 248 A HN 0.310 nan 8.150 nan 0.000 0.452 249 D N 0.500 120.826 120.400 -0.123 0.000 2.351 249 D HA 0.531 5.171 4.640 -0.000 0.000 0.251 249 D C 0.677 176.953 176.300 -0.041 0.000 1.137 249 D CA 1.808 55.760 54.000 -0.080 0.000 0.879 249 D CB 1.131 41.897 40.800 -0.056 0.000 1.181 249 D HN 1.225 nan 8.370 nan 0.000 0.448 250 G N 0.921 109.698 108.800 -0.038 0.000 2.408 250 G HA2 -0.011 3.948 3.960 -0.000 0.000 0.682 250 G HA3 -0.011 3.948 3.960 -0.000 0.000 0.682 250 G C -1.489 173.433 174.900 0.036 0.000 1.303 250 G CA -0.963 44.144 45.100 0.013 0.000 0.966 250 G HN 0.650 nan 8.290 nan 0.000 0.560 251 H N 0.224 119.278 119.070 -0.026 0.000 2.622 251 H HA 0.642 5.198 4.556 -0.000 0.000 0.363 251 H C 1.355 176.697 175.328 0.023 0.000 1.151 251 H CA 0.302 56.349 56.048 -0.001 0.000 1.184 251 H CB 1.862 31.619 29.762 -0.009 0.000 1.643 251 H HN 1.064 nan 8.280 nan 0.000 0.531 252 A N 3.012 125.752 122.820 -0.133 0.000 2.084 252 A HA -0.153 4.167 4.320 -0.000 0.000 0.221 252 A C 2.046 179.644 177.584 0.023 0.000 1.161 252 A CA 2.115 54.123 52.037 -0.049 0.000 0.653 252 A CB -0.591 18.315 19.000 -0.156 0.000 0.802 252 A HN 0.746 nan 8.150 nan 0.000 0.457 253 T N 0.335 115.047 114.554 0.265 0.000 2.951 253 T HA -0.028 4.322 4.350 -0.000 0.000 0.268 253 T C 0.162 174.884 174.700 0.038 0.000 1.073 253 T CA 0.538 62.744 62.100 0.177 0.000 1.134 253 T CB -0.385 68.635 68.868 0.252 0.000 0.884 253 T HN 0.451 nan 8.240 nan 0.000 0.479 254 D N 1.476 121.902 120.400 0.044 0.000 2.425 254 D HA 0.131 4.771 4.640 -0.000 0.000 0.247 254 D C 1.096 177.302 176.300 -0.156 0.000 1.147 254 D CA 0.088 54.062 54.000 -0.043 0.000 0.879 254 D CB 1.312 42.104 40.800 -0.013 0.000 1.179 254 D HN 0.071 nan 8.370 nan 0.000 0.456 255 S N 2.454 118.003 115.700 -0.251 0.000 2.374 255 S HA -0.251 4.219 4.470 -0.000 0.000 0.227 255 S C 1.844 175.919 174.600 -0.875 0.000 1.037 255 S CA 1.315 59.195 58.200 -0.533 0.000 1.024 255 S CB -0.075 62.779 63.200 -0.577 0.000 0.861 255 S HN 0.608 nan 8.310 nan 0.000 0.456 256 R N 0.965 121.045 120.500 -0.700 0.000 2.120 256 R HA -0.005 4.335 4.340 -0.000 0.000 0.234 256 R C 1.873 178.051 176.300 -0.203 0.000 1.123 256 R CA 1.390 57.214 56.100 -0.459 0.000 0.975 256 R CB -0.772 29.517 30.300 -0.017 0.000 0.866 256 R HN 0.292 nan 8.270 nan 0.000 0.446 257 V N 1.660 121.492 119.914 -0.136 0.000 2.407 257 V HA -0.092 4.028 4.120 -0.000 0.000 0.245 257 V C 2.761 178.813 176.094 -0.071 0.000 1.041 257 V CA 1.682 63.965 62.300 -0.028 0.000 1.040 257 V CB -0.571 31.269 31.823 0.029 0.000 0.671 257 V HN 0.531 nan 8.190 nan 0.000 0.455 258 A N 0.167 122.903 122.820 -0.141 0.000 1.908 258 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 258 A C 2.016 179.514 177.584 -0.144 0.000 1.181 258 A CA 2.422 54.369 52.037 -0.150 0.000 0.627 258 A CB -0.695 18.200 19.000 -0.174 0.000 0.818 258 A HN 0.583 nan 8.150 nan 0.000 0.445 259 D N -0.752 119.534 120.400 -0.190 0.000 2.149 259 D HA 0.061 4.701 4.640 -0.000 0.000 0.201 259 D C 2.093 178.358 176.300 -0.058 0.000 0.972 259 D CA 1.307 55.245 54.000 -0.104 0.000 0.835 259 D CB -0.164 40.587 40.800 -0.080 0.000 0.966 259 D HN 0.343 nan 8.370 nan 0.000 0.476 260 A N 0.187 122.961 122.820 -0.077 0.000 1.908 260 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 260 A C 2.319 179.801 177.584 -0.170 0.000 1.181 260 A CA 1.104 53.056 52.037 -0.141 0.000 0.627 260 A CB -0.913 18.000 19.000 -0.145 0.000 0.818 260 A HN 0.342 nan 8.150 nan 0.000 0.445 261 L N -0.760 120.409 121.223 -0.090 0.000 2.042 261 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 261 L C 3.117 179.971 176.870 -0.027 0.000 1.076 261 L CA 1.208 56.023 54.840 -0.041 0.000 0.749 261 L CB -0.618 41.420 42.059 -0.035 0.000 0.893 261 L HN 0.456 nan 8.230 nan 0.000 0.432 262 A N 0.313 123.106 122.820 -0.046 0.000 1.902 262 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 262 A C 2.427 180.023 177.584 0.020 0.000 1.181 262 A CA 1.806 53.832 52.037 -0.017 0.000 0.623 262 A CB -1.339 17.642 19.000 -0.031 0.000 0.818 262 A HN 0.451 nan 8.150 nan 0.000 0.443 263 G N -0.242 108.548 108.800 -0.017 0.000 2.440 263 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 263 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 263 G C 1.575 176.458 174.900 -0.029 0.000 1.154 263 G CA 1.064 46.150 45.100 -0.023 0.000 0.767 263 G HN 0.430 nan 8.290 nan 0.000 0.552 264 L N -0.646 120.539 121.223 -0.063 0.000 1.994 264 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 264 L C 2.617 179.513 176.870 0.043 0.000 1.071 264 L CA 1.733 56.549 54.840 -0.041 0.000 0.745 264 L CB -0.639 41.386 42.059 -0.058 0.000 0.892 264 L HN 0.330 nan 8.230 nan 0.000 0.431 265 H N 0.071 119.135 119.070 -0.010 0.000 2.353 265 H HA -0.181 4.375 4.556 -0.000 0.000 0.298 265 H C 2.489 177.826 175.328 0.015 0.000 1.103 265 H CA 1.852 57.907 56.048 0.011 0.000 1.293 265 H CB 0.138 29.901 29.762 0.002 0.000 1.372 265 H HN 0.072 nan 8.280 nan 0.000 0.501 266 R N -0.276 120.303 120.500 0.130 0.000 2.083 266 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 266 R C 2.446 178.758 176.300 0.020 0.000 1.137 266 R CA 1.904 58.051 56.100 0.079 0.000 0.951 266 R CB -0.299 30.042 30.300 0.068 0.000 0.851 266 R HN 0.416 nan 8.270 nan 0.000 0.434 267 I N -0.793 119.785 120.570 0.014 0.000 2.353 267 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 267 I C 1.009 177.128 176.117 0.004 0.000 1.119 267 I CA 0.866 62.175 61.300 0.014 0.000 1.417 267 I CB 0.127 38.137 38.000 0.017 0.000 1.078 267 I HN -0.047 nan 8.210 nan 0.000 0.421 268 S N 0.553 116.237 115.700 -0.027 0.000 2.383 268 S HA 0.311 4.781 4.470 -0.000 0.000 0.196 268 S C -1.987 172.522 174.600 -0.152 0.000 1.364 268 S CA -1.207 56.975 58.200 -0.030 0.000 1.212 268 S CB 0.703 63.934 63.200 0.051 0.000 1.171 268 S HN -0.090 nan 8.310 nan 0.000 0.456 269 P HA 0.077 nan 4.420 nan 0.000 0.230 269 P C 0.908 178.003 177.300 -0.342 0.000 1.158 269 P CA 0.459 63.149 63.100 -0.683 0.000 0.769 269 P CB 0.056 31.477 31.700 -0.464 0.000 0.807 270 A N -0.565 122.190 122.820 -0.109 0.000 2.259 270 A HA 0.110 4.429 4.320 -0.000 0.000 0.208 270 A C 0.870 178.476 177.584 0.038 0.000 1.201 270 A CA 0.201 52.238 52.037 0.000 0.000 0.824 270 A CB -1.301 17.730 19.000 0.052 0.000 0.838 270 A HN 0.095 nan 8.150 nan 0.000 0.485 271 T N 1.555 116.130 114.554 0.034 0.000 2.933 271 T HA 0.113 4.463 4.350 -0.000 0.000 0.306 271 T C 0.356 175.123 174.700 0.112 0.000 1.045 271 T CA 0.702 62.858 62.100 0.093 0.000 1.143 271 T CB 0.124 69.063 68.868 0.118 0.000 1.003 271 T HN 0.455 nan 8.240 nan 0.000 0.540 272 R N 1.526 122.081 120.500 0.092 0.000 2.393 272 R HA 0.391 4.731 4.340 -0.000 0.000 0.310 272 R C -0.712 175.683 176.300 0.157 0.000 0.968 272 R CA -0.705 55.452 56.100 0.094 0.000 0.867 272 R CB 1.040 31.338 30.300 -0.002 0.000 1.124 272 R HN 0.525 nan 8.270 nan 0.000 0.450 273 F N 4.048 124.022 119.950 0.040 0.000 2.424 273 F HA 0.213 4.739 4.527 -0.000 0.000 0.356 273 F C 0.216 176.038 175.800 0.036 0.000 1.110 273 F CA -0.432 57.594 58.000 0.043 0.000 1.161 273 F CB 0.598 39.618 39.000 0.034 0.000 1.115 273 F HN 0.458 nan 8.300 nan 0.000 0.507 274 L N 5.803 126.680 121.223 -0.576 0.000 2.857 274 L HA 0.422 4.762 4.340 -0.000 0.000 0.249 274 L C 0.471 177.021 176.870 -0.533 0.000 1.172 274 L CA 0.180 54.774 54.840 -0.410 0.000 0.980 274 L CB -0.509 41.435 42.059 -0.190 0.000 1.299 274 L HN 0.950 nan 8.230 nan 0.000 0.535 275 G N -0.577 107.493 108.800 -1.218 0.000 2.576 275 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 275 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 275 G C -0.888 173.830 174.900 -0.303 0.000 1.242 275 G CA -0.882 43.860 45.100 -0.597 0.000 0.819 275 G HN -0.051 nan 8.290 nan 0.000 0.655 276 S N 0.157 115.870 115.700 0.021 0.000 2.503 276 S HA 0.959 5.428 4.470 -0.000 0.000 0.301 276 S C -0.672 173.992 174.600 0.106 0.000 1.087 276 S CA -0.183 57.959 58.200 -0.097 0.000 1.042 276 S CB 1.393 64.321 63.200 -0.453 0.000 1.043 276 S HN 1.531 nan 8.310 nan 0.000 0.489 277 Y N -1.022 119.291 120.300 0.023 0.000 2.713 277 Y HA 0.779 5.329 4.550 -0.000 0.000 0.335 277 Y C -0.588 175.361 175.900 0.083 0.000 1.222 277 Y CA -1.735 56.406 58.100 0.067 0.000 1.061 277 Y CB 0.255 38.726 38.460 0.019 0.000 1.314 277 Y HN 0.634 nan 8.280 nan 0.000 0.453 278 A N 1.985 124.944 122.820 0.233 0.000 2.425 278 A HA 0.510 4.830 4.320 -0.000 0.000 0.249 278 A C 0.010 177.670 177.584 0.126 0.000 1.084 278 A CA -0.764 51.348 52.037 0.124 0.000 0.781 278 A CB 0.134 19.196 19.000 0.105 0.000 1.019 278 A HN 0.733 nan 8.150 nan 0.000 0.490 279 R N 1.805 122.332 120.500 0.045 0.000 2.442 279 R HA 0.238 4.578 4.340 -0.000 0.000 0.291 279 R C 1.268 177.605 176.300 0.061 0.000 1.069 279 R CA 0.387 56.513 56.100 0.043 0.000 1.022 279 R CB 0.684 30.986 30.300 0.002 0.000 0.976 279 R HN 0.835 nan 8.270 nan 0.000 0.443 280 A N 2.970 125.836 122.820 0.077 0.000 2.019 280 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 280 A C 1.428 179.033 177.584 0.034 0.000 1.164 280 A CA 1.781 53.853 52.037 0.058 0.000 0.644 280 A CB -0.255 18.784 19.000 0.065 0.000 0.805 280 A HN 0.864 nan 8.150 nan 0.000 0.449 281 D N -1.297 119.119 120.400 0.026 0.000 2.355 281 D HA -0.068 4.572 4.640 -0.000 0.000 0.218 281 D C 0.445 176.750 176.300 0.009 0.000 1.004 281 D CA 0.497 54.505 54.000 0.014 0.000 0.880 281 D CB -0.315 40.489 40.800 0.007 0.000 0.911 281 D HN 0.298 nan 8.370 nan 0.000 0.528 282 K N -1.496 118.911 120.400 0.012 0.000 3.088 282 K HA -0.211 4.109 4.320 -0.000 0.000 0.273 282 K C 0.180 176.782 176.600 0.002 0.000 1.111 282 K CA 1.146 57.438 56.287 0.008 0.000 0.803 282 K CB -2.876 29.629 32.500 0.008 0.000 1.226 282 K HN 0.678 nan 8.250 nan 0.000 0.485 283 Q N 0.552 120.352 119.800 -0.001 0.000 2.331 283 Q HA 0.453 4.793 4.340 -0.000 0.000 0.257 283 Q C -2.600 173.396 176.000 -0.006 0.000 0.957 283 Q CA -1.943 53.858 55.803 -0.003 0.000 0.923 283 Q CB 0.542 29.277 28.738 -0.005 0.000 1.212 283 Q HN -0.013 nan 8.270 nan 0.000 0.443 284 P HA 0.416 nan 4.420 nan 0.000 0.275 284 P C -0.479 176.818 177.300 -0.005 0.000 1.227 284 P CA -0.063 63.034 63.100 -0.006 0.000 0.781 284 P CB 1.232 32.929 31.700 -0.004 0.000 0.906 285 A N 3.164 125.980 122.820 -0.006 0.000 2.498 285 A HA 0.140 4.460 4.320 -0.000 0.000 0.239 285 A C 0.180 177.766 177.584 0.003 0.000 1.068 285 A CA -0.138 51.898 52.037 -0.003 0.000 0.766 285 A CB -0.141 18.858 19.000 -0.002 0.000 1.003 285 A HN 0.461 nan 8.150 nan 0.000 0.497 286 V N 4.920 124.838 119.914 0.006 0.000 2.408 286 V HA 0.363 4.483 4.120 -0.000 0.000 0.267 286 V C -0.149 175.956 176.094 0.018 0.000 1.047 286 V CA -0.149 62.158 62.300 0.012 0.000 0.937 286 V CB 0.777 32.608 31.823 0.013 0.000 0.999 286 V HN 0.601 nan 8.190 nan 0.000 0.472 287 V N 8.043 127.969 119.914 0.020 0.000 2.364 287 V HA 0.538 4.658 4.120 -0.000 0.000 0.272 287 V C 0.814 176.927 176.094 0.031 0.000 1.036 287 V CA -0.348 61.965 62.300 0.022 0.000 0.880 287 V CB 1.054 32.889 31.823 0.021 0.000 0.991 287 V HN 1.068 nan 8.190 nan 0.000 0.460 288 A N 7.241 130.081 122.820 0.033 0.000 2.546 288 A HA 0.336 4.656 4.320 -0.000 0.000 0.243 288 A C -1.102 176.522 177.584 0.067 0.000 1.063 288 A CA -0.673 51.410 52.037 0.077 0.000 0.757 288 A CB -0.028 19.049 19.000 0.128 0.000 0.991 288 A HN 0.705 nan 8.150 nan 0.000 0.503 289 P HA -0.218 nan 4.420 nan 0.000 0.216 289 P C 1.037 178.394 177.300 0.094 0.000 1.150 289 P CA 1.873 65.026 63.100 0.088 0.000 0.843 289 P CB -0.130 31.617 31.700 0.080 0.000 0.787 290 H N -2.830 116.237 119.070 -0.005 0.000 2.562 290 H HA 0.181 4.737 4.556 -0.000 0.000 0.272 290 H C 0.427 175.731 175.328 -0.040 0.000 1.019 290 H CA 0.972 56.995 56.048 -0.041 0.000 1.160 290 H CB -0.873 28.853 29.762 -0.059 0.000 1.334 290 H HN 0.007 nan 8.280 nan 0.000 0.611 291 T N 0.328 114.736 114.554 -0.243 0.000 3.058 291 T HA 0.068 4.418 4.350 -0.000 0.000 0.278 291 T C 0.633 175.440 174.700 0.178 0.000 0.974 291 T CA 0.257 62.286 62.100 -0.117 0.000 0.893 291 T CB 0.238 68.927 68.868 -0.297 0.000 1.138 291 T HN 0.589 nan 8.240 nan 0.000 0.529 292 S N 0.960 116.731 115.700 0.118 0.000 2.600 292 S HA 0.151 4.621 4.470 -0.000 0.000 0.265 292 S C 0.774 175.507 174.600 0.222 0.000 1.325 292 S CA -0.404 57.873 58.200 0.129 0.000 1.002 292 S CB 0.700 63.945 63.200 0.075 0.000 0.921 292 S HN 0.032 nan 8.310 nan 0.000 0.554 293 D N 1.467 121.943 120.400 0.127 0.000 2.149 293 D HA -0.047 4.593 4.640 -0.000 0.000 0.198 293 D C 2.183 178.571 176.300 0.147 0.000 0.990 293 D CA 1.870 55.939 54.000 0.115 0.000 0.839 293 D CB -0.835 39.985 40.800 0.033 0.000 0.948 293 D HN 0.706 nan 8.370 nan 0.000 0.460 294 A N 0.805 123.688 122.820 0.105 0.000 1.902 294 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 294 A C 2.298 179.939 177.584 0.096 0.000 1.181 294 A CA 2.139 54.227 52.037 0.086 0.000 0.623 294 A CB -0.760 18.273 19.000 0.056 0.000 0.818 294 A HN 0.234 nan 8.150 nan 0.000 0.443 295 A N -1.059 121.818 122.820 0.094 0.000 1.877 295 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 295 A C 1.980 179.574 177.584 0.016 0.000 1.186 295 A CA 1.534 53.590 52.037 0.032 0.000 0.620 295 A CB -0.800 18.191 19.000 -0.015 0.000 0.822 295 A HN 0.461 nan 8.150 nan 0.000 0.443 296 F N 0.207 120.174 119.950 0.029 0.000 2.095 296 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 296 F C 2.824 178.668 175.800 0.074 0.000 1.104 296 F CA 1.337 59.363 58.000 0.044 0.000 1.232 296 F CB -0.402 38.606 39.000 0.013 0.000 0.987 296 F HN 0.269 nan 8.300 nan 0.000 0.475 297 A N -0.843 122.120 122.820 0.238 0.000 1.902 297 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 297 A C 2.357 180.047 177.584 0.176 0.000 1.181 297 A CA 2.066 54.208 52.037 0.175 0.000 0.623 297 A CB -1.098 17.971 19.000 0.115 0.000 0.818 297 A HN 0.318 nan 8.150 nan 0.000 0.443 298 S N -0.237 115.542 115.700 0.130 0.000 2.368 298 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 298 S C 2.272 176.962 174.600 0.150 0.000 1.030 298 S CA 1.210 59.476 58.200 0.111 0.000 0.999 298 S CB -0.406 62.825 63.200 0.052 0.000 0.844 298 S HN 0.791 nan 8.310 nan 0.000 0.459 299 A N 0.742 123.641 122.820 0.132 0.000 1.897 299 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 299 A C 1.857 179.605 177.584 0.273 0.000 1.181 299 A CA 1.827 53.968 52.037 0.173 0.000 0.620 299 A CB -0.882 18.145 19.000 0.045 0.000 0.821 299 A HN 0.630 nan 8.150 nan 0.000 0.443 300 H N -0.167 118.994 119.070 0.151 0.000 2.389 300 H HA 0.091 4.647 4.556 -0.000 0.000 0.299 300 H C 2.129 177.524 175.328 0.112 0.000 1.081 300 H CA 1.686 57.812 56.048 0.130 0.000 1.345 300 H CB -0.129 29.706 29.762 0.122 0.000 1.393 300 H HN 0.391 nan 8.280 nan 0.000 0.520 301 A N 0.002 122.945 122.820 0.204 0.000 1.933 301 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 301 A C 2.245 179.892 177.584 0.105 0.000 1.175 301 A CA 1.438 53.550 52.037 0.126 0.000 0.628 301 A CB -1.304 17.785 19.000 0.149 0.000 0.814 301 A HN 0.779 nan 8.150 nan 0.000 0.444 302 W N 0.554 121.843 121.300 -0.019 0.000 2.381 302 W HA -0.121 4.539 4.660 -0.000 0.000 0.301 302 W C 1.922 178.408 176.519 -0.055 0.000 1.205 302 W CA 1.906 59.233 57.345 -0.029 0.000 1.285 302 W CB -0.378 29.071 29.460 -0.019 0.000 1.133 302 W HN 0.088 nan 8.180 nan 0.000 0.521 303 V N 0.843 120.667 119.914 -0.150 0.000 2.295 303 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 303 V C 2.050 177.934 176.094 -0.350 0.000 1.049 303 V CA 2.451 64.528 62.300 -0.372 0.000 1.024 303 V CB -1.159 30.549 31.823 -0.191 0.000 0.648 303 V HN 0.122 nan 8.190 nan 0.000 0.447 304 D N 0.643 120.864 120.400 -0.298 0.000 2.133 304 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 304 D C 2.335 178.524 176.300 -0.186 0.000 0.997 304 D CA 1.815 55.673 54.000 -0.236 0.000 0.840 304 D CB -0.151 40.532 40.800 -0.194 0.000 0.947 304 D HN 0.545 nan 8.370 nan 0.000 0.452 305 S N -0.459 115.131 115.700 -0.183 0.000 2.399 305 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 305 S C 2.058 176.531 174.600 -0.211 0.000 1.022 305 S CA 0.657 58.765 58.200 -0.154 0.000 0.983 305 S CB -0.381 62.758 63.200 -0.102 0.000 0.803 305 S HN 0.221 nan 8.310 nan 0.000 0.480 306 I N 2.195 122.560 120.570 -0.342 0.000 2.193 306 I HA 0.002 4.172 4.170 -0.000 0.000 0.240 306 I C 2.513 178.499 176.117 -0.218 0.000 1.084 306 I CA 0.847 61.949 61.300 -0.330 0.000 1.365 306 I CB -1.556 36.145 38.000 -0.500 0.000 1.064 306 I HN 0.332 nan 8.210 nan 0.000 0.410 307 L N 0.797 121.893 121.223 -0.212 0.000 2.127 307 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 307 L C 2.466 179.271 176.870 -0.108 0.000 1.089 307 L CA 1.909 56.661 54.840 -0.146 0.000 0.757 307 L CB -0.860 41.114 42.059 -0.140 0.000 0.899 307 L HN 0.330 nan 8.230 nan 0.000 0.434 308 K N 0.436 120.772 120.400 -0.107 0.000 2.358 308 K HA 0.338 4.658 4.320 -0.000 0.000 0.200 308 K C 0.940 177.501 176.600 -0.065 0.000 1.030 308 K CA 0.487 56.730 56.287 -0.074 0.000 1.097 308 K CB -0.474 31.988 32.500 -0.062 0.000 0.862 308 K HN 0.332 nan 8.250 nan 0.000 0.534 309 G N 0.000 108.752 108.800 -0.080 0.000 5.446 309 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 309 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 309 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 309 G HN 0.000 nan 8.290 nan 0.000 0.925