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_A 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 PTGQYLGHYF 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 0.000 175.919 176.094 -0.292 0.000 1.182 4 V CA 0.000 62.172 62.300 -0.214 0.000 1.235 4 V CB 0.000 31.683 31.823 -0.234 0.000 1.184 5 T N 7.479 121.828 114.554 -0.343 0.000 2.841 5 T HA 0.732 5.082 4.350 -0.000 0.000 0.285 5 T C -1.366 173.154 174.700 -0.300 0.000 0.991 5 T CA -0.203 61.752 62.100 -0.242 0.000 0.966 5 T CB 1.176 69.984 68.868 -0.100 0.000 0.962 5 T HN 0.602 nan 8.240 nan 0.000 0.438 6 Y N 1.811 122.141 120.300 0.051 0.000 2.409 6 Y HA 0.601 5.151 4.550 -0.000 0.000 0.339 6 Y C 1.182 177.157 175.900 0.125 0.000 1.033 6 Y CA -1.050 57.095 58.100 0.076 0.000 1.094 6 Y CB 1.569 40.071 38.460 0.070 0.000 1.210 6 Y HN 0.695 nan 8.280 nan 0.000 0.456 7 T N 0.130 114.863 114.554 0.299 0.000 2.948 7 T HA 0.870 5.220 4.350 -0.000 0.000 0.285 7 T C -0.930 173.964 174.700 0.322 0.000 1.019 7 T CA -0.628 61.600 62.100 0.213 0.000 1.013 7 T CB 1.490 70.401 68.868 0.071 0.000 1.117 7 T HN 0.519 nan 8.240 nan 0.000 0.533 8 F N -0.913 119.064 119.950 0.045 0.000 2.741 8 F HA 0.650 5.177 4.527 -0.000 0.000 0.311 8 F C -1.723 174.101 175.800 0.040 0.000 1.149 8 F CA -1.950 56.067 58.000 0.028 0.000 0.930 8 F CB 0.616 39.609 39.000 -0.011 0.000 1.312 8 F HN 0.627 nan 8.300 nan 0.000 0.450 9 L N 3.078 124.398 121.223 0.163 0.000 2.530 9 L HA 0.616 4.955 4.340 -0.000 0.000 0.273 9 L C 0.448 177.347 176.870 0.049 0.000 1.141 9 L CA 0.606 55.486 54.840 0.066 0.000 0.905 9 L CB -0.014 42.134 42.059 0.149 0.000 1.202 9 L HN 0.935 nan 8.230 nan 0.000 0.473 10 G N 5.628 114.331 108.800 -0.162 0.000 2.525 10 G HA2 0.551 4.511 3.960 -0.000 0.000 0.287 10 G HA3 0.551 4.511 3.960 -0.000 0.000 0.287 10 G C -2.558 172.366 174.900 0.040 0.000 1.350 10 G CA -0.821 44.203 45.100 -0.125 0.000 1.039 10 G HN 0.600 nan 8.290 nan 0.000 0.513 11 P HA 0.216 nan 4.420 nan 0.000 0.297 11 P C -0.459 176.947 177.300 0.176 0.000 1.303 11 P CA -0.561 62.571 63.100 0.054 0.000 0.753 11 P CB 0.505 32.239 31.700 0.057 0.000 1.281 12 Q N -1.412 118.495 119.800 0.179 0.000 2.395 12 Q HA 0.370 4.709 4.340 -0.000 0.000 0.271 12 Q C 1.162 177.243 176.000 0.135 0.000 1.026 12 Q CA 1.399 57.345 55.803 0.238 0.000 0.900 12 Q CB -0.400 28.438 28.738 0.168 0.000 1.266 12 Q HN 0.843 nan 8.270 nan 0.000 0.430 13 G N 0.745 109.589 108.800 0.072 0.000 2.176 13 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.253 13 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.253 13 G C 0.318 175.197 174.900 -0.035 0.000 0.979 13 G CA 0.254 45.348 45.100 -0.009 0.000 0.641 13 G HN 0.766 nan 8.290 nan 0.000 0.530 14 T N -1.952 112.632 114.554 0.049 0.000 2.726 14 T HA 0.540 4.890 4.350 -0.000 0.000 0.294 14 T C 1.247 175.934 174.700 -0.020 0.000 1.013 14 T CA 0.259 62.412 62.100 0.089 0.000 0.996 14 T CB 0.578 69.576 68.868 0.216 0.000 1.016 14 T HN 0.123 nan 8.240 nan 0.000 0.529 15 F N 0.667 120.658 119.950 0.067 0.000 2.202 15 F HA -0.054 4.473 4.527 0.000 0.000 0.301 15 F C 2.990 178.805 175.800 0.026 0.000 1.082 15 F CA 1.569 59.605 58.000 0.059 0.000 1.313 15 F CB -1.314 37.759 39.000 0.122 0.000 1.024 15 F HN 0.633 nan 8.300 nan 0.000 0.495 16 T N -0.751 113.975 114.554 0.286 0.000 2.652 16 T HA -0.282 4.067 4.350 -0.000 0.000 0.267 16 T C 1.831 176.366 174.700 -0.275 0.000 1.039 16 T CA 1.694 63.844 62.100 0.085 0.000 1.153 16 T CB -0.435 68.650 68.868 0.362 0.000 0.863 16 T HN 0.374 nan 8.240 nan 0.000 0.428 17 E N 1.214 121.268 120.200 -0.243 0.000 2.058 17 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 17 E C 2.434 178.741 176.600 -0.490 0.000 0.997 17 E CA 1.125 57.141 56.400 -0.640 0.000 0.801 17 E CB -0.359 29.035 29.700 -0.510 0.000 0.746 17 E HN 0.448 nan 8.360 nan 0.000 0.450 18 A N 1.091 123.706 122.820 -0.342 0.000 1.958 18 A HA -0.247 4.072 4.320 -0.000 0.000 0.221 18 A C 2.398 179.780 177.584 -0.338 0.000 1.178 18 A CA 2.311 54.167 52.037 -0.302 0.000 0.642 18 A CB -0.973 17.864 19.000 -0.272 0.000 0.816 18 A HN 0.473 nan 8.150 nan 0.000 0.453 19 A N -0.885 121.647 122.820 -0.479 0.000 1.872 19 A HA 0.256 4.576 4.320 -0.000 0.000 0.214 19 A C 1.329 178.594 177.584 -0.532 0.000 1.187 19 A CA 1.091 52.754 52.037 -0.624 0.000 0.614 19 A CB -0.668 17.462 19.000 -1.451 0.000 0.826 19 A HN 0.643 nan 8.150 nan 0.000 0.442 23 V N 3.921 123.729 119.914 -0.177 0.000 2.572 23 V HA 0.161 4.280 4.120 -0.000 0.000 0.291 23 V C -2.101 173.940 176.094 -0.088 0.000 1.039 23 V CA -1.008 61.202 62.300 -0.150 0.000 1.055 23 V CB 0.048 31.720 31.823 -0.251 0.000 0.969 23 V HN -0.002 nan 8.190 nan 0.000 0.482 24 P HA 0.172 nan 4.420 nan 0.000 0.264 24 P C 1.037 178.352 177.300 0.024 0.000 1.183 24 P CA 1.428 64.522 63.100 -0.009 0.000 0.763 24 P CB 0.478 32.181 31.700 0.004 0.000 0.807 25 G N 2.497 111.311 108.800 0.024 0.000 2.212 25 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.266 25 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.266 25 G C 1.157 176.107 174.900 0.084 0.000 0.978 25 G CA 0.518 45.649 45.100 0.051 0.000 0.632 25 G HN 0.699 nan 8.290 nan 0.000 0.537 26 A N 0.411 123.273 122.820 0.069 0.000 1.968 26 A HA 0.547 4.867 4.320 -0.000 0.000 0.217 26 A C 2.777 180.382 177.584 0.035 0.000 1.169 26 A CA 2.149 54.244 52.037 0.097 0.000 0.638 26 A CB -0.719 18.225 19.000 -0.093 0.000 0.812 26 A HN 1.758 nan 8.150 nan 0.000 0.446 27 A N -0.660 122.152 122.820 -0.013 0.000 2.024 27 A HA 0.078 4.398 4.320 -0.000 0.000 0.220 27 A C 1.663 179.245 177.584 -0.003 0.000 1.164 27 A CA 2.120 54.141 52.037 -0.027 0.000 0.643 27 A CB -0.973 18.004 19.000 -0.039 0.000 0.806 27 A HN 0.720 nan 8.150 nan 0.000 0.451 28 D N -1.320 119.089 120.400 0.015 0.000 2.440 28 D HA 0.649 5.289 4.640 -0.000 0.000 0.216 28 D C 0.466 176.781 176.300 0.026 0.000 1.150 28 D CA 0.545 54.554 54.000 0.015 0.000 0.832 28 D CB -0.035 40.770 40.800 0.008 0.000 0.992 28 D HN 0.785 nan 8.370 nan 0.000 0.502 29 A N -0.369 122.484 122.820 0.055 0.000 2.269 29 A HA 0.689 5.009 4.320 -0.000 0.000 0.327 29 A C 0.632 178.254 177.584 0.063 0.000 1.112 29 A CA -0.248 51.821 52.037 0.054 0.000 0.865 29 A CB 0.788 19.849 19.000 0.101 0.000 1.227 29 A HN 0.138 nan 8.150 nan 0.000 0.498 30 T N 1.902 116.473 114.554 0.028 0.000 2.799 30 T HA 0.344 4.694 4.350 -0.000 0.000 0.296 30 T C -0.022 174.754 174.700 0.127 0.000 0.947 30 T CA 0.430 62.560 62.100 0.050 0.000 1.141 30 T CB -0.217 68.657 68.868 0.010 0.000 0.891 30 T HN 0.499 nan 8.240 nan 0.000 0.533 31 R N 3.403 124.006 120.500 0.171 0.000 2.337 31 R HA 0.485 4.825 4.340 -0.000 0.000 0.319 31 R C -0.585 175.926 176.300 0.351 0.000 0.954 31 R CA -0.535 55.746 56.100 0.302 0.000 0.840 31 R CB 1.403 31.832 30.300 0.215 0.000 1.164 31 R HN 0.569 nan 8.270 nan 0.000 0.472 32 I N 5.302 126.049 120.570 0.295 0.000 2.312 32 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 32 I C -2.010 173.948 176.117 -0.265 0.000 1.008 32 I CA -2.417 58.926 61.300 0.073 0.000 1.226 32 I CB 1.733 39.747 38.000 0.024 0.000 1.371 32 I HN 0.256 nan 8.210 nan 0.000 0.468 33 P HA 0.202 nan 4.420 nan 0.000 0.280 33 P C -0.920 176.090 177.300 -0.485 0.000 1.244 33 P CA -0.302 62.201 63.100 -0.995 0.000 0.784 33 P CB 1.156 32.532 31.700 -0.540 0.000 0.913 34 C N 1.871 120.899 119.300 -0.453 0.000 2.561 34 C HA 0.312 4.772 4.460 -0.000 0.000 0.319 34 C C 2.276 177.179 174.990 -0.145 0.000 1.198 34 C CA -0.057 58.834 59.018 -0.213 0.000 1.665 34 C CB 1.172 28.825 27.740 -0.146 0.000 2.258 34 C HN 0.589 nan 8.230 nan 0.000 0.493 35 T N 2.482 116.986 114.554 -0.082 0.000 2.665 35 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 35 T C 0.598 175.284 174.700 -0.023 0.000 1.035 35 T CA 2.066 64.140 62.100 -0.043 0.000 1.151 35 T CB -0.312 68.540 68.868 -0.026 0.000 0.862 35 T HN 0.910 nan 8.240 nan 0.000 0.438 36 N N -1.255 117.432 118.700 -0.020 0.000 2.774 36 N HA 0.337 5.077 4.740 -0.000 0.000 0.264 36 N C 0.524 176.038 175.510 0.005 0.000 1.415 36 N CA -0.781 52.270 53.050 0.002 0.000 0.815 36 N CB 0.807 39.300 38.487 0.010 0.000 1.514 36 N HN -0.181 nan 8.380 nan 0.000 0.523 37 V N 0.247 120.176 119.914 0.024 0.000 2.332 37 V HA -0.244 3.875 4.120 -0.000 0.000 0.248 37 V C 2.090 178.196 176.094 0.020 0.000 1.055 37 V CA 2.375 64.694 62.300 0.031 0.000 1.038 37 V CB -1.140 30.707 31.823 0.041 0.000 0.651 37 V HN 0.816 nan 8.190 nan 0.000 0.450 38 N N -0.094 118.615 118.700 0.016 0.000 2.084 38 N HA -0.169 4.570 4.740 -0.000 0.000 0.190 38 N C 1.812 177.325 175.510 0.004 0.000 1.030 38 N CA 2.135 55.191 53.050 0.011 0.000 0.849 38 N CB -0.334 38.160 38.487 0.010 0.000 1.012 38 N HN 0.450 nan 8.380 nan 0.000 0.423 39 T N -0.130 114.422 114.554 -0.002 0.000 2.720 39 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 39 T C 1.813 176.506 174.700 -0.012 0.000 1.037 39 T CA 1.331 63.425 62.100 -0.011 0.000 1.144 39 T CB -0.620 68.236 68.868 -0.021 0.000 0.864 39 T HN 0.431 nan 8.240 nan 0.000 0.444 40 A N 1.234 124.048 122.820 -0.010 0.000 1.883 40 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 40 A C 2.298 179.893 177.584 0.019 0.000 1.186 40 A CA 1.322 53.360 52.037 0.001 0.000 0.624 40 A CB -0.826 18.185 19.000 0.018 0.000 0.822 40 A HN 0.488 nan 8.150 nan 0.000 0.444 41 L N -1.259 119.975 121.223 0.018 0.000 2.109 41 L HA -0.136 4.203 4.340 -0.000 0.000 0.207 41 L C 2.578 179.455 176.870 0.011 0.000 1.086 41 L CA 1.411 56.262 54.840 0.018 0.000 0.760 41 L CB -0.526 41.541 42.059 0.013 0.000 0.910 41 L HN 0.518 nan 8.230 nan 0.000 0.437 42 E N 0.547 120.751 120.200 0.006 0.000 2.070 42 E HA -0.320 4.030 4.350 -0.000 0.000 0.197 42 E C 2.574 179.176 176.600 0.004 0.000 1.004 42 E CA 2.112 58.514 56.400 0.003 0.000 0.805 42 E CB 0.050 29.749 29.700 -0.001 0.000 0.744 42 E HN 0.433 nan 8.360 nan 0.000 0.451 43 R N 0.219 120.722 120.500 0.004 0.000 2.096 43 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 43 R C 2.340 178.645 176.300 0.009 0.000 1.127 43 R CA 1.628 57.731 56.100 0.004 0.000 0.968 43 R CB -1.477 28.825 30.300 0.003 0.000 0.861 43 R HN 0.111 nan 8.270 nan 0.000 0.440 44 V N 1.015 120.939 119.914 0.017 0.000 2.261 44 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 44 V C 2.650 178.751 176.094 0.012 0.000 1.047 44 V CA 2.207 64.519 62.300 0.019 0.000 1.015 44 V CB -0.608 31.233 31.823 0.030 0.000 0.642 44 V HN 0.563 nan 8.190 nan 0.000 0.446 45 R N 0.411 120.917 120.500 0.010 0.000 2.117 45 R HA -0.141 4.198 4.340 -0.000 0.000 0.243 45 R C 2.193 178.496 176.300 0.005 0.000 1.143 45 R CA 1.558 57.662 56.100 0.007 0.000 0.968 45 R CB -0.583 29.720 30.300 0.004 0.000 0.863 45 R HN 0.536 nan 8.270 nan 0.000 0.444 46 A N -0.224 122.598 122.820 0.003 0.000 2.235 46 A HA 0.180 4.500 4.320 -0.000 0.000 0.208 46 A C 1.456 179.040 177.584 0.000 0.000 1.172 46 A CA 0.853 52.891 52.037 0.001 0.000 0.786 46 A CB -0.188 18.811 19.000 -0.000 0.000 0.804 46 A HN 0.481 nan 8.150 nan 0.000 0.479 47 G N -1.075 107.726 108.800 0.001 0.000 2.141 47 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.242 47 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.242 47 G C 0.380 175.276 174.900 -0.006 0.000 0.982 47 G CA 0.451 45.550 45.100 -0.002 0.000 0.662 47 G HN 0.475 nan 8.290 nan 0.000 0.527 48 E N -0.501 119.695 120.200 -0.005 0.000 2.498 48 E HA 0.518 4.868 4.350 -0.000 0.000 0.203 48 E C 0.922 177.515 176.600 -0.012 0.000 1.013 48 E CA 0.834 57.229 56.400 -0.009 0.000 0.927 48 E CB 1.101 30.797 29.700 -0.006 0.000 1.012 48 E HN 1.096 nan 8.360 nan 0.000 0.482 49 A N 0.521 123.336 122.820 -0.009 0.000 2.539 49 A HA 0.385 4.705 4.320 -0.000 0.000 0.296 49 A C -0.045 177.527 177.584 -0.020 0.000 1.073 49 A CA -0.623 51.406 52.037 -0.014 0.000 0.700 49 A CB 1.349 20.361 19.000 0.019 0.000 1.296 49 A HN -0.196 nan 8.150 nan 0.000 0.405 50 D N 0.340 120.703 120.400 -0.062 0.000 2.137 50 D HA 0.293 4.933 4.640 -0.000 0.000 0.202 50 D C 0.810 177.126 176.300 0.026 0.000 0.970 50 D CA 2.027 55.995 54.000 -0.054 0.000 0.837 50 D CB 0.380 41.090 40.800 -0.149 0.000 0.981 50 D HN 0.827 nan 8.370 nan 0.000 0.475 51 A N -0.333 122.551 122.820 0.106 0.000 2.606 51 A HA 0.691 5.011 4.320 -0.000 0.000 0.293 51 A C -1.368 176.364 177.584 0.247 0.000 1.082 51 A CA -0.199 51.959 52.037 0.201 0.000 0.685 51 A CB 1.705 20.890 19.000 0.308 0.000 1.284 51 A HN 0.123 nan 8.150 nan 0.000 0.408 55 P HA 0.550 nan 4.420 nan 0.000 0.277 55 P C 0.136 177.362 177.300 -0.123 0.000 1.240 55 P CA -0.073 62.922 63.100 -0.176 0.000 0.798 55 P CB 2.379 33.931 31.700 -0.248 0.000 0.979 56 I N -0.579 119.879 120.570 -0.188 0.000 4.655 56 I HA 0.263 4.432 4.170 -0.000 0.000 0.333 56 I C -0.257 175.799 176.117 -0.102 0.000 1.312 56 I CA 0.176 61.419 61.300 -0.095 0.000 1.270 56 I CB 0.686 38.657 38.000 -0.049 0.000 1.318 56 I HN 0.308 nan 8.210 nan 0.000 0.456 57 E N 0.786 120.883 120.200 -0.171 0.000 2.347 57 E HA 0.307 4.657 4.350 -0.000 0.000 0.285 57 E C -0.924 175.563 176.600 -0.188 0.000 0.925 57 E CA -0.408 55.910 56.400 -0.137 0.000 0.779 57 E CB 0.806 30.448 29.700 -0.096 0.000 1.233 57 E HN 0.147 nan 8.360 nan 0.000 0.414 58 N N 1.238 119.853 118.700 -0.141 0.000 2.756 58 N HA -0.178 4.561 4.740 -0.000 0.000 0.248 58 N C -1.286 174.121 175.510 -0.172 0.000 1.062 58 N CA 1.160 54.124 53.050 -0.142 0.000 0.696 58 N CB -1.528 36.880 38.487 -0.131 0.000 0.946 58 N HN 0.344 nan 8.380 nan 0.000 0.548 59 S N -0.588 115.029 115.700 -0.138 0.000 2.499 59 S HA 0.367 4.837 4.470 -0.000 0.000 0.275 59 S C 1.435 176.018 174.600 -0.028 0.000 1.257 59 S CA -0.584 57.532 58.200 -0.139 0.000 1.050 59 S CB 1.078 64.209 63.200 -0.115 0.000 0.937 59 S HN 0.138 nan 8.310 nan 0.000 0.490 60 V N 4.914 124.747 119.914 -0.134 0.000 2.970 60 V HA 0.022 4.142 4.120 -0.000 0.000 0.260 60 V C 1.590 177.517 176.094 -0.277 0.000 1.100 60 V CA 1.321 63.541 62.300 -0.132 0.000 1.122 60 V CB -0.430 31.126 31.823 -0.445 0.000 0.721 60 V HN 0.785 nan 8.190 nan 0.000 0.483 61 E N -0.464 119.558 120.200 -0.297 0.000 2.526 61 E HA 0.333 4.683 4.350 -0.000 0.000 0.208 61 E C 1.166 177.436 176.600 -0.550 0.000 0.997 61 E CA 0.710 56.852 56.400 -0.429 0.000 0.961 61 E CB 0.816 30.512 29.700 -0.007 0.000 1.030 61 E HN 0.502 nan 8.360 nan 0.000 0.483 62 G N 0.506 109.033 108.800 -0.454 0.000 2.642 62 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.231 62 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.231 62 G C 0.758 175.645 174.900 -0.021 0.000 1.338 62 G CA 0.155 45.160 45.100 -0.158 0.000 0.883 62 G HN 0.699 nan 8.290 nan 0.000 0.570 63 G N -3.192 105.625 108.800 0.028 0.000 2.217 63 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.246 63 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.246 63 G C 1.566 176.486 174.900 0.034 0.000 0.990 63 G CA 1.465 46.588 45.100 0.038 0.000 0.627 63 G HN 1.882 nan 8.290 nan 0.000 0.522 64 V N 1.951 121.883 119.914 0.030 0.000 2.261 64 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 64 V C 3.242 179.357 176.094 0.035 0.000 1.047 64 V CA 3.596 65.905 62.300 0.015 0.000 1.015 64 V CB -1.093 30.729 31.823 -0.002 0.000 0.642 64 V HN 0.866 nan 8.190 nan 0.000 0.446 65 T N -0.818 113.765 114.554 0.049 0.000 2.788 65 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 65 T C 1.953 176.691 174.700 0.063 0.000 1.044 65 T CA 1.466 63.599 62.100 0.056 0.000 1.139 65 T CB -0.630 68.270 68.868 0.054 0.000 0.867 65 T HN 0.481 nan 8.240 nan 0.000 0.454 66 A N 1.807 124.660 122.820 0.055 0.000 1.917 66 A HA -0.130 4.189 4.320 -0.000 0.000 0.219 66 A C 2.641 180.256 177.584 0.052 0.000 1.182 66 A CA 2.377 54.446 52.037 0.052 0.000 0.633 66 A CB -1.631 17.396 19.000 0.044 0.000 0.819 66 A HN 0.548 nan 8.150 nan 0.000 0.448 67 T N 0.399 114.981 114.554 0.047 0.000 2.708 67 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 67 T C 1.806 176.536 174.700 0.051 0.000 1.037 67 T CA 1.507 63.631 62.100 0.040 0.000 1.146 67 T CB -0.396 68.489 68.868 0.029 0.000 0.865 67 T HN 0.389 nan 8.240 nan 0.000 0.435 68 L N 0.759 122.028 121.223 0.076 0.000 2.083 68 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 68 L C 2.378 179.362 176.870 0.191 0.000 1.083 68 L CA 1.118 56.036 54.840 0.130 0.000 0.752 68 L CB -0.531 41.614 42.059 0.144 0.000 0.899 68 L HN 0.168 nan 8.230 nan 0.000 0.433 69 D N 0.063 120.566 120.400 0.172 0.000 2.162 69 D HA -0.062 4.578 4.640 -0.000 0.000 0.203 69 D C 2.269 178.607 176.300 0.064 0.000 0.967 69 D CA 1.322 55.440 54.000 0.196 0.000 0.840 69 D CB 0.018 40.913 40.800 0.158 0.000 0.972 69 D HN 0.246 nan 8.370 nan 0.000 0.482 70 A N 1.324 124.167 122.820 0.039 0.000 1.933 70 A HA -0.107 4.212 4.320 -0.000 0.000 0.218 70 A C 2.210 179.775 177.584 -0.030 0.000 1.175 70 A CA 1.091 53.132 52.037 0.006 0.000 0.628 70 A CB -0.821 18.188 19.000 0.014 0.000 0.814 70 A HN 0.421 nan 8.150 nan 0.000 0.444 71 I N -3.997 116.550 120.570 -0.038 0.000 3.564 71 I HA 0.291 4.461 4.170 -0.000 0.000 0.294 71 I C 1.689 177.724 176.117 -0.138 0.000 1.289 71 I CA 0.887 62.148 61.300 -0.066 0.000 1.325 71 I CB 0.042 38.014 38.000 -0.046 0.000 1.039 71 I HN 0.137 nan 8.210 nan 0.000 0.474 72 A N 1.083 123.765 122.820 -0.231 0.000 2.267 72 A HA 0.307 4.626 4.320 -0.000 0.000 0.213 72 A C 0.950 178.307 177.584 -0.379 0.000 1.192 72 A CA 0.770 52.505 52.037 -0.503 0.000 0.851 72 A CB -0.346 17.945 19.000 -1.182 0.000 0.881 72 A HN 0.568 nan 8.150 nan 0.000 0.494 73 T N -4.766 109.669 114.554 -0.197 0.000 2.868 73 T HA 0.653 5.003 4.350 -0.000 0.000 0.306 73 T C 0.225 174.884 174.700 -0.068 0.000 1.224 73 T CA -0.025 62.002 62.100 -0.121 0.000 1.012 73 T CB 1.303 70.124 68.868 -0.080 0.000 1.221 73 T HN 1.905 nan 8.240 nan 0.000 0.499 74 G N 1.144 109.917 108.800 -0.046 0.000 2.545 74 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.216 74 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.216 74 G C -0.854 174.035 174.900 -0.019 0.000 1.314 74 G CA -0.700 44.385 45.100 -0.025 0.000 0.906 74 G HN 0.957 nan 8.290 nan 0.000 0.563 75 Q N 1.582 121.376 119.800 -0.010 0.000 2.349 75 Q HA 0.464 4.804 4.340 -0.000 0.000 0.287 75 Q C 1.002 177.001 176.000 -0.002 0.000 1.044 75 Q CA 0.961 56.763 55.803 -0.002 0.000 0.918 75 Q CB -0.189 28.550 28.738 0.001 0.000 1.242 75 Q HN 1.260 nan 8.270 nan 0.000 0.405 76 E N 3.003 123.209 120.200 0.009 0.000 2.442 76 E HA 0.300 4.650 4.350 -0.000 0.000 0.262 76 E C -0.376 176.233 176.600 0.014 0.000 1.004 76 E CA 0.340 56.750 56.400 0.018 0.000 0.928 76 E CB 0.273 29.996 29.700 0.040 0.000 0.937 76 E HN 0.489 nan 8.360 nan 0.000 0.446 77 L N 1.188 122.415 121.223 0.006 0.000 2.359 77 L HA 0.755 5.095 4.340 -0.000 0.000 0.256 77 L C -0.281 176.581 176.870 -0.013 0.000 1.026 77 L CA -1.330 53.509 54.840 -0.002 0.000 0.828 77 L CB 2.450 44.499 42.059 -0.017 0.000 1.406 77 L HN 0.511 nan 8.230 nan 0.000 0.413 78 R N 1.719 122.209 120.500 -0.017 0.000 2.575 78 R HA 0.533 4.873 4.340 -0.000 0.000 0.293 78 R C -1.058 175.195 176.300 -0.078 0.000 0.983 78 R CA -0.709 55.364 56.100 -0.044 0.000 0.887 78 R CB 2.104 32.413 30.300 0.015 0.000 1.184 78 R HN 0.516 nan 8.270 nan 0.000 0.445 79 I N 4.712 125.190 120.570 -0.153 0.000 2.517 79 I HA 0.025 4.195 4.170 -0.000 0.000 0.285 79 I C 1.933 177.914 176.117 -0.227 0.000 1.106 79 I CA 0.338 61.461 61.300 -0.294 0.000 1.402 79 I CB 0.511 38.142 38.000 -0.615 0.000 1.399 79 I HN 0.655 nan 8.210 nan 0.000 0.535 80 I N 3.190 123.666 120.570 -0.156 0.000 4.070 80 I HA 0.363 4.533 4.170 -0.000 0.000 0.328 80 I C 0.730 176.839 176.117 -0.013 0.000 1.298 80 I CA 0.046 61.334 61.300 -0.021 0.000 1.173 80 I CB 0.264 38.280 38.000 0.027 0.000 1.051 80 I HN 0.561 nan 8.210 nan 0.000 0.409 81 R N 2.234 122.644 120.500 -0.150 0.000 2.629 81 R HA 0.364 4.704 4.340 -0.000 0.000 0.266 81 R C -1.654 174.543 176.300 -0.171 0.000 1.051 81 R CA -0.487 55.568 56.100 -0.074 0.000 0.895 81 R CB 2.103 32.384 30.300 -0.030 0.000 1.246 81 R HN 0.417 nan 8.270 nan 0.000 0.459 82 E N 2.491 122.674 120.200 -0.028 0.000 2.277 82 E HA 0.786 5.136 4.350 -0.000 0.000 0.266 82 E C -1.650 174.985 176.600 0.058 0.000 0.901 82 E CA -1.154 55.248 56.400 0.004 0.000 0.782 82 E CB 2.317 32.082 29.700 0.107 0.000 1.228 82 E HN 0.579 nan 8.360 nan 0.000 0.424 83 A N 2.855 125.731 122.820 0.093 0.000 2.414 83 A HA 0.598 4.918 4.320 -0.000 0.000 0.306 83 A C -1.242 176.442 177.584 0.167 0.000 1.054 83 A CA -0.855 51.246 52.037 0.107 0.000 0.724 83 A CB 1.122 20.160 19.000 0.064 0.000 1.267 83 A HN 0.606 nan 8.150 nan 0.000 0.418 84 L N 2.880 124.172 121.223 0.115 0.000 2.324 84 L HA 0.435 4.775 4.340 -0.000 0.000 0.274 84 L C -1.045 175.887 176.870 0.103 0.000 1.012 84 L CA -0.639 54.263 54.840 0.102 0.000 0.859 84 L CB 1.636 43.726 42.059 0.053 0.000 1.224 84 L HN 0.473 nan 8.230 nan 0.000 0.429 85 V N 4.894 124.910 119.914 0.170 0.000 2.328 85 V HA 0.319 4.439 4.120 -0.000 0.000 0.278 85 V C -2.066 174.088 176.094 0.100 0.000 1.021 85 V CA -1.957 60.429 62.300 0.144 0.000 0.838 85 V CB 1.314 33.268 31.823 0.218 0.000 0.999 85 V HN 0.522 nan 8.190 nan 0.000 0.447 86 P HA 0.123 nan 4.420 nan 0.000 0.262 86 P C -0.383 176.921 177.300 0.008 0.000 1.182 86 P CA 0.375 63.481 63.100 0.010 0.000 0.761 86 P CB 0.390 32.091 31.700 0.001 0.000 0.795 87 I N 2.895 123.425 120.570 -0.068 0.000 2.331 87 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 87 I C 0.376 176.361 176.117 -0.221 0.000 0.998 87 I CA 0.178 61.364 61.300 -0.191 0.000 1.267 87 I CB 1.019 38.750 38.000 -0.448 0.000 1.386 87 I HN 0.179 nan 8.210 nan 0.000 0.476 88 T N 6.189 120.652 114.554 -0.150 0.000 2.841 88 T HA 0.537 4.887 4.350 -0.000 0.000 0.285 88 T C -0.663 173.955 174.700 -0.136 0.000 0.991 88 T CA -0.414 61.612 62.100 -0.124 0.000 0.966 88 T CB 0.805 69.649 68.868 -0.039 0.000 0.962 88 T HN 0.057 nan 8.240 nan 0.000 0.438 89 F N 2.516 122.527 119.950 0.101 0.000 2.443 89 F HA 0.636 5.162 4.527 -0.000 0.000 0.335 89 F C 0.414 176.199 175.800 -0.025 0.000 1.104 89 F CA -0.987 57.073 58.000 0.100 0.000 1.013 89 F CB 1.493 40.514 39.000 0.035 0.000 1.136 89 F HN 0.332 nan 8.300 nan 0.000 0.470 90 V N 1.929 121.951 119.914 0.180 0.000 2.715 90 V HA 0.710 4.830 4.120 -0.000 0.000 0.310 90 V C -1.144 174.961 176.094 0.017 0.000 1.054 90 V CA -1.072 61.245 62.300 0.029 0.000 0.928 90 V CB 1.801 33.627 31.823 0.005 0.000 1.007 90 V HN 0.645 nan 8.190 nan 0.000 0.437 91 L N 4.105 125.279 121.223 -0.081 0.000 2.275 91 L HA 0.802 5.141 4.340 -0.000 0.000 0.288 91 L C -0.399 176.482 176.870 0.018 0.000 1.046 91 L CA 0.108 54.923 54.840 -0.041 0.000 0.805 91 L CB 1.385 43.362 42.059 -0.137 0.000 1.193 91 L HN 0.741 nan 8.230 nan 0.000 0.426 92 V N 4.997 124.952 119.914 0.067 0.000 2.823 92 V HA 1.001 5.121 4.120 -0.000 0.000 0.312 92 V C -0.525 175.628 176.094 0.099 0.000 1.072 92 V CA 0.185 62.529 62.300 0.073 0.000 0.937 92 V CB 1.822 33.688 31.823 0.071 0.000 1.013 92 V HN 1.102 nan 8.190 nan 0.000 0.430 93 A N 3.797 126.666 122.820 0.083 0.000 2.599 93 A HA 0.954 5.273 4.320 -0.000 0.000 0.290 93 A C -0.226 177.394 177.584 0.060 0.000 1.101 93 A CA -0.165 51.924 52.037 0.086 0.000 0.674 93 A CB 1.288 20.343 19.000 0.091 0.000 1.277 93 A HN 1.482 nan 8.150 nan 0.000 0.419 94 R N 0.539 121.068 120.500 0.049 0.000 2.694 94 R HA 0.608 4.948 4.340 -0.000 0.000 0.268 94 R C -2.652 173.666 176.300 0.031 0.000 1.061 94 R CA -0.881 55.238 56.100 0.032 0.000 1.133 94 R CB -1.374 28.937 30.300 0.018 0.000 1.020 94 R HN 0.634 nan 8.270 nan 0.000 0.475 95 P HA 0.144 nan 4.420 nan 0.000 0.264 95 P C 0.976 178.289 177.300 0.022 0.000 1.183 95 P CA 1.752 64.865 63.100 0.022 0.000 0.763 95 P CB 0.954 32.663 31.700 0.016 0.000 0.807 96 G N 1.023 109.838 108.800 0.024 0.000 2.258 96 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.233 96 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.233 96 G C 0.046 174.963 174.900 0.029 0.000 1.006 96 G CA -0.065 45.049 45.100 0.023 0.000 0.620 96 G HN 0.542 nan 8.290 nan 0.000 0.511 97 V N 2.705 122.640 119.914 0.035 0.000 2.488 97 V HA 0.523 4.643 4.120 -0.000 0.000 0.277 97 V C 0.363 176.489 176.094 0.054 0.000 1.046 97 V CA -0.197 62.130 62.300 0.044 0.000 0.986 97 V CB 1.446 33.299 31.823 0.050 0.000 0.989 97 V HN 0.376 nan 8.190 nan 0.000 0.475 98 E N 2.961 123.195 120.200 0.056 0.000 2.281 98 E HA 0.387 4.737 4.350 -0.000 0.000 0.257 98 E C 0.711 177.359 176.600 0.080 0.000 0.971 98 E CA -0.956 55.482 56.400 0.063 0.000 0.839 98 E CB 1.667 31.396 29.700 0.049 0.000 1.238 98 E HN 0.293 nan 8.360 nan 0.000 0.412 99 L N 1.238 122.516 121.223 0.091 0.000 2.021 99 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 99 L C 2.373 179.296 176.870 0.089 0.000 1.074 99 L CA 2.459 57.365 54.840 0.110 0.000 0.760 99 L CB -1.076 41.046 42.059 0.104 0.000 0.889 99 L HN 0.611 nan 8.230 nan 0.000 0.433 100 S N -1.667 114.072 115.700 0.065 0.000 2.440 100 S HA -0.175 4.295 4.470 -0.000 0.000 0.238 100 S C 1.405 176.038 174.600 0.055 0.000 1.010 100 S CA 1.293 59.525 58.200 0.053 0.000 0.972 100 S CB -0.548 62.675 63.200 0.039 0.000 0.774 100 S HN 0.472 nan 8.310 nan 0.000 0.501 101 D N 1.065 121.502 120.400 0.061 0.000 2.340 101 D HA 0.249 4.889 4.640 -0.000 0.000 0.220 101 D C 0.133 176.476 176.300 0.071 0.000 1.039 101 D CA 0.243 54.277 54.000 0.058 0.000 0.866 101 D CB 0.038 40.869 40.800 0.052 0.000 0.913 101 D HN 0.479 nan 8.370 nan 0.000 0.523 102 I N 0.823 121.447 120.570 0.091 0.000 2.304 102 I HA 0.165 4.335 4.170 -0.000 0.000 0.291 102 I C 1.408 177.590 176.117 0.107 0.000 1.018 102 I CA -0.197 61.171 61.300 0.113 0.000 1.260 102 I CB 1.640 39.730 38.000 0.151 0.000 1.390 102 I HN -0.222 nan 8.210 nan 0.000 0.475 103 K N 4.311 124.769 120.400 0.097 0.000 2.370 103 K HA 0.492 4.812 4.320 -0.000 0.000 0.194 103 K C 0.997 177.652 176.600 0.092 0.000 1.070 103 K CA 0.663 57.001 56.287 0.085 0.000 0.998 103 K CB 0.372 32.908 32.500 0.060 0.000 0.911 103 K HN 0.649 nan 8.250 nan 0.000 0.533 104 R N 0.371 120.937 120.500 0.110 0.000 2.575 104 R HA 0.799 5.139 4.340 -0.000 0.000 0.293 104 R C -1.176 175.209 176.300 0.141 0.000 0.983 104 R CA -0.504 55.656 56.100 0.101 0.000 0.887 104 R CB 0.248 30.608 30.300 0.100 0.000 1.184 104 R HN 0.307 nan 8.270 nan 0.000 0.445 105 I N 1.254 121.866 120.570 0.070 0.000 2.436 105 I HA 0.477 4.647 4.170 -0.000 0.000 0.289 105 I C 0.164 176.207 176.117 -0.122 0.000 1.010 105 I CA -1.031 60.318 61.300 0.081 0.000 1.098 105 I CB 2.442 40.603 38.000 0.268 0.000 1.266 105 I HN 0.614 nan 8.210 nan 0.000 0.434 106 S N 4.141 119.639 115.700 -0.337 0.000 2.475 106 S HA 0.791 5.261 4.470 -0.000 0.000 0.298 106 S C -0.539 173.971 174.600 -0.149 0.000 1.119 106 S CA -0.119 57.766 58.200 -0.525 0.000 1.085 106 S CB 1.298 63.660 63.200 -1.396 0.000 1.028 106 S HN 0.765 nan 8.310 nan 0.000 0.489 107 T N 1.941 116.524 114.554 0.049 0.000 2.700 107 T HA 0.276 4.625 4.350 -0.000 0.000 0.307 107 T C -1.498 173.356 174.700 0.258 0.000 1.580 107 T CA -0.653 61.562 62.100 0.192 0.000 0.992 107 T CB 0.700 69.727 68.868 0.265 0.000 1.577 107 T HN 0.839 nan 8.240 nan 0.000 0.496 108 H N 0.065 119.240 119.070 0.174 0.000 2.815 108 H HA 0.407 4.963 4.556 -0.000 0.000 0.350 108 H C 1.598 177.045 175.328 0.198 0.000 1.080 108 H CA 1.355 57.488 56.048 0.142 0.000 1.433 108 H CB 0.835 30.647 29.762 0.085 0.000 1.432 108 H HN 0.760 nan 8.280 nan 0.000 0.592 109 G N 2.863 111.714 108.800 0.084 0.000 2.507 109 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.221 109 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.221 109 G C 1.155 176.284 174.900 0.382 0.000 1.119 109 G CA 1.126 46.366 45.100 0.233 0.000 0.751 109 G HN 0.871 nan 8.290 nan 0.000 0.574 110 H N 0.183 119.511 119.070 0.430 0.000 2.389 110 H HA 0.058 4.614 4.556 -0.000 0.000 0.299 110 H C 2.970 178.337 175.328 0.066 0.000 1.081 110 H CA 0.490 56.660 56.048 0.203 0.000 1.345 110 H CB 0.155 29.993 29.762 0.127 0.000 1.393 110 H HN 0.470 nan 8.280 nan 0.000 0.520 111 A N 1.751 124.697 122.820 0.211 0.000 1.873 111 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 111 A C 2.185 179.582 177.584 -0.312 0.000 1.186 111 A CA 0.899 52.848 52.037 -0.145 0.000 0.616 111 A CB -1.133 17.877 19.000 0.017 0.000 0.823 111 A HN 0.661 nan 8.150 nan 0.000 0.442 112 W N 0.886 122.004 121.300 -0.304 0.000 2.317 112 W HA -0.283 4.377 4.660 -0.000 0.000 0.318 112 W C 2.228 178.542 176.519 -0.342 0.000 1.227 112 W CA 2.374 59.460 57.345 -0.433 0.000 1.269 112 W CB -0.321 28.605 29.460 -0.890 0.000 1.155 112 W HN 0.416 nan 8.180 nan 0.000 0.484 113 A N 0.313 123.013 122.820 -0.200 0.000 2.070 113 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 113 A C 1.834 179.262 177.584 -0.260 0.000 1.159 113 A CA 1.727 53.636 52.037 -0.214 0.000 0.656 113 A CB -0.701 18.266 19.000 -0.055 0.000 0.800 113 A HN 0.614 nan 8.150 nan 0.000 0.453 114 Q N -2.171 117.458 119.800 -0.286 0.000 2.319 114 Q HA 0.105 4.445 4.340 -0.000 0.000 0.202 114 Q C 0.590 176.409 176.000 -0.302 0.000 0.896 114 Q CA 0.115 55.782 55.803 -0.227 0.000 0.942 114 Q CB 0.276 28.951 28.738 -0.104 0.000 1.083 114 Q HN 0.661 nan 8.270 nan 0.000 0.510 115 C N 0.389 119.407 119.300 -0.470 0.000 3.000 115 C HA 0.259 4.719 4.460 -0.000 0.000 0.286 115 C C 1.773 176.530 174.990 -0.389 0.000 1.343 115 C CA -0.575 58.199 59.018 -0.407 0.000 1.742 115 C CB -0.320 27.122 27.740 -0.498 0.000 2.200 115 C HN 0.382 nan 8.230 nan 0.000 0.621 116 R N 1.350 121.583 120.500 -0.445 0.000 2.103 116 R HA -0.089 4.251 4.340 -0.000 0.000 0.242 116 R C 1.807 177.985 176.300 -0.203 0.000 1.142 116 R CA 1.357 57.215 56.100 -0.403 0.000 0.960 116 R CB -0.917 29.193 30.300 -0.317 0.000 0.858 116 R HN 0.525 nan 8.270 nan 0.000 0.439 117 L N -1.519 119.640 121.223 -0.108 0.000 1.994 117 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 117 L C 2.473 179.333 176.870 -0.016 0.000 1.071 117 L CA 1.531 56.340 54.840 -0.052 0.000 0.745 117 L CB -0.578 41.476 42.059 -0.009 0.000 0.892 117 L HN 0.223 nan 8.230 nan 0.000 0.431 118 W N 0.080 121.322 121.300 -0.097 0.000 2.355 118 W HA -0.206 4.454 4.660 -0.000 0.000 0.309 118 W C 2.392 178.895 176.519 -0.027 0.000 1.206 118 W CA 1.737 59.080 57.345 -0.003 0.000 1.284 118 W CB -0.226 29.263 29.460 0.049 0.000 1.145 118 W HN -0.194 nan 8.180 nan 0.000 0.502 119 V N 0.972 121.046 119.914 0.267 0.000 2.255 119 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 119 V C 1.980 178.036 176.094 -0.063 0.000 1.051 119 V CA 2.430 64.809 62.300 0.132 0.000 1.018 119 V CB -1.040 30.756 31.823 -0.044 0.000 0.641 119 V HN 0.084 nan 8.190 nan 0.000 0.445 120 D N -0.502 119.829 120.400 -0.115 0.000 2.149 120 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 120 D C 2.163 178.347 176.300 -0.194 0.000 0.990 120 D CA 1.592 55.523 54.000 -0.116 0.000 0.839 120 D CB -0.118 40.615 40.800 -0.111 0.000 0.948 120 D HN 0.561 nan 8.370 nan 0.000 0.460 121 E N -0.305 119.694 120.200 -0.335 0.000 2.051 121 E HA -0.126 4.224 4.350 -0.000 0.000 0.189 121 E C 1.691 177.904 176.600 -0.644 0.000 0.979 121 E CA 1.258 57.334 56.400 -0.539 0.000 0.803 121 E CB 0.028 29.265 29.700 -0.772 0.000 0.761 121 E HN 0.359 nan 8.360 nan 0.000 0.451 122 H N -1.108 117.665 119.070 -0.495 0.000 2.639 122 H HA 0.291 4.847 4.556 -0.000 0.000 0.267 122 H C 0.256 175.394 175.328 -0.318 0.000 0.958 122 H CA 0.416 56.129 56.048 -0.557 0.000 1.221 122 H CB 0.690 29.753 29.762 -1.165 0.000 1.446 122 H HN 0.107 nan 8.280 nan 0.000 0.512 123 L N 3.001 124.156 121.223 -0.112 0.000 2.732 123 L HA 0.213 4.553 4.340 -0.000 0.000 0.246 123 L C -1.703 175.194 176.870 0.045 0.000 1.407 123 L CA -1.176 53.683 54.840 0.031 0.000 0.861 123 L CB 1.635 43.789 42.059 0.158 0.000 1.161 123 L HN -0.065 nan 8.230 nan 0.000 0.510 124 P HA -0.115 nan 4.420 nan 0.000 0.222 124 P C 0.521 177.851 177.300 0.050 0.000 1.147 124 P CA 1.281 64.385 63.100 0.007 0.000 0.790 124 P CB 0.228 31.912 31.700 -0.028 0.000 0.780 125 N N -0.675 118.060 118.700 0.059 0.000 2.280 125 N HA 0.210 4.950 4.740 -0.000 0.000 0.192 125 N C 0.422 175.988 175.510 0.092 0.000 1.109 125 N CA -0.366 52.724 53.050 0.065 0.000 0.855 125 N CB 0.159 38.673 38.487 0.047 0.000 0.974 125 N HN 0.079 nan 8.380 nan 0.000 0.482 126 A N 0.805 123.704 122.820 0.133 0.000 2.388 126 A HA 0.209 4.529 4.320 -0.000 0.000 0.257 126 A C -0.506 177.184 177.584 0.178 0.000 1.095 126 A CA -0.142 51.994 52.037 0.166 0.000 0.791 126 A CB 0.414 19.551 19.000 0.230 0.000 1.029 126 A HN 0.073 nan 8.150 nan 0.000 0.489 127 D N 0.560 121.023 120.400 0.105 0.000 2.192 127 D HA 0.286 4.926 4.640 -0.000 0.000 0.246 127 D C -0.868 175.375 176.300 -0.095 0.000 1.042 127 D CA 0.126 54.146 54.000 0.033 0.000 0.847 127 D CB 1.299 42.098 40.800 -0.002 0.000 1.186 127 D HN 0.490 nan 8.370 nan 0.000 0.461 128 Y N 1.765 121.774 120.300 -0.484 0.000 2.402 128 Y HA 0.265 4.815 4.550 -0.000 0.000 0.333 128 Y C -0.819 174.765 175.900 -0.527 0.000 1.076 128 Y CA -0.347 57.194 58.100 -0.932 0.000 1.299 128 Y CB 0.555 37.919 38.460 -1.827 0.000 1.197 128 Y HN 0.022 nan 8.280 nan 0.000 0.517 129 V N 9.965 129.386 119.914 -0.821 0.000 2.334 129 V HA 0.318 4.438 4.120 -0.000 0.000 0.281 129 V C -2.240 173.224 176.094 -1.051 0.000 1.016 129 V CA -2.176 59.665 62.300 -0.765 0.000 0.832 129 V CB 1.122 32.720 31.823 -0.374 0.000 0.999 129 V HN 0.735 nan 8.190 nan 0.000 0.439 130 P HA 0.244 nan 4.420 nan 0.000 0.267 130 P C 0.235 177.300 177.300 -0.392 0.000 1.205 130 P CA 0.476 63.083 63.100 -0.822 0.000 0.765 130 P CB 0.743 32.128 31.700 -0.526 0.000 0.828 131 G N 0.685 109.348 108.800 -0.229 0.000 2.511 131 G HA2 0.395 4.355 3.960 -0.000 0.000 0.318 131 G HA3 0.395 4.355 3.960 -0.000 0.000 0.318 131 G C 0.931 175.777 174.900 -0.089 0.000 1.210 131 G CA -0.431 44.589 45.100 -0.134 0.000 0.969 131 G HN 0.398 nan 8.290 nan 0.000 0.484 132 S N -0.996 114.688 115.700 -0.026 0.000 2.406 132 S HA 0.134 4.604 4.470 -0.000 0.000 0.228 132 S C 1.171 175.855 174.600 0.139 0.000 1.020 132 S CA 1.151 59.360 58.200 0.014 0.000 0.965 132 S CB -0.328 62.888 63.200 0.026 0.000 0.798 132 S HN 1.599 nan 8.310 nan 0.000 0.488 133 S N -0.512 115.289 115.700 0.168 0.000 2.615 133 S HA 0.472 4.942 4.470 -0.000 0.000 0.269 133 S C 0.709 175.443 174.600 0.223 0.000 1.161 133 S CA -0.118 58.233 58.200 0.253 0.000 0.817 133 S CB 0.857 64.169 63.200 0.187 0.000 1.131 133 S HN 0.343 nan 8.310 nan 0.000 0.467 134 T N -0.880 113.836 114.554 0.269 0.000 2.746 134 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 134 T C 2.059 176.871 174.700 0.186 0.000 1.039 134 T CA 1.612 63.872 62.100 0.268 0.000 1.142 134 T CB -1.165 67.949 68.868 0.410 0.000 0.866 134 T HN 1.167 nan 8.240 nan 0.000 0.444 135 A N 2.172 125.090 122.820 0.162 0.000 1.877 135 A HA 0.277 4.596 4.320 -0.000 0.000 0.216 135 A C 2.898 180.548 177.584 0.110 0.000 1.186 135 A CA 2.218 54.324 52.037 0.115 0.000 0.620 135 A CB -1.536 17.527 19.000 0.105 0.000 0.822 135 A HN 0.835 nan 8.150 nan 0.000 0.443 136 A N -0.703 122.184 122.820 0.112 0.000 1.908 136 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 136 A C 2.449 180.108 177.584 0.125 0.000 1.181 136 A CA 2.136 54.234 52.037 0.103 0.000 0.627 136 A CB -0.905 18.147 19.000 0.087 0.000 0.818 136 A HN 0.455 nan 8.150 nan 0.000 0.445 137 S N -0.114 115.650 115.700 0.108 0.000 2.359 137 S HA 0.109 4.579 4.470 -0.000 0.000 0.224 137 S C 1.477 176.190 174.600 0.189 0.000 1.035 137 S CA 0.682 58.928 58.200 0.078 0.000 1.018 137 S CB -0.614 62.577 63.200 -0.015 0.000 0.876 137 S HN 0.868 nan 8.310 nan 0.000 0.448 141 L N 1.067 122.320 121.223 0.049 0.000 2.353 141 L HA 0.178 4.518 4.340 -0.000 0.000 0.220 141 L C 2.248 179.102 176.870 -0.026 0.000 1.133 141 L CA 0.705 55.531 54.840 -0.023 0.000 0.798 141 L CB -0.178 41.929 42.059 0.080 0.000 0.922 141 L HN 0.160 nan 8.230 nan 0.000 0.445 142 L N -1.099 120.123 121.223 -0.002 0.000 2.591 142 L HA 0.044 4.384 4.340 -0.000 0.000 0.228 142 L C 0.823 177.682 176.870 -0.018 0.000 1.133 142 L CA -0.107 54.731 54.840 -0.003 0.000 0.880 142 L CB -0.089 41.977 42.059 0.012 0.000 1.033 142 L HN 0.117 nan 8.230 nan 0.000 0.450 143 E N 0.085 120.262 120.200 -0.038 0.000 2.280 143 E HA 0.151 4.501 4.350 -0.000 0.000 0.264 143 E C -0.743 175.822 176.600 -0.059 0.000 1.064 143 E CA -0.607 55.767 56.400 -0.044 0.000 0.900 143 E CB 0.792 30.462 29.700 -0.050 0.000 1.123 143 E HN -0.040 nan 8.360 nan 0.000 0.418 144 D N 1.553 121.925 120.400 -0.047 0.000 2.383 144 D HA 0.235 4.875 4.640 -0.000 0.000 0.252 144 D C -0.257 176.005 176.300 -0.063 0.000 1.166 144 D CA 1.424 55.396 54.000 -0.047 0.000 0.879 144 D CB 0.183 40.963 40.800 -0.032 0.000 1.164 144 D HN 0.647 nan 8.370 nan 0.000 0.462 145 D N 0.286 120.644 120.400 -0.070 0.000 2.689 145 D HA -0.023 4.617 4.640 -0.000 0.000 0.237 145 D C 0.486 176.714 176.300 -0.121 0.000 1.148 145 D CA 0.596 54.549 54.000 -0.079 0.000 0.656 145 D CB -1.713 39.056 40.800 -0.053 0.000 1.050 145 D HN 0.751 nan 8.370 nan 0.000 0.426 146 A N 0.341 123.048 122.820 -0.189 0.000 2.531 146 A HA 0.522 4.842 4.320 -0.000 0.000 0.236 146 A C 0.044 177.426 177.584 -0.337 0.000 1.062 146 A CA 0.126 51.956 52.037 -0.344 0.000 0.760 146 A CB 0.447 19.112 19.000 -0.557 0.000 0.995 146 A HN 0.520 nan 8.150 nan 0.000 0.501 147 P HA 0.118 nan 4.420 nan 0.000 0.256 147 P C -0.810 176.499 177.300 0.016 0.000 1.335 147 P CA 0.814 63.861 63.100 -0.088 0.000 0.808 147 P CB -0.564 31.143 31.700 0.011 0.000 1.305 148 Y N -3.536 116.756 120.300 -0.014 0.000 2.705 148 Y HA 0.630 5.179 4.550 -0.000 0.000 0.332 148 Y C 0.498 176.408 175.900 0.017 0.000 1.221 148 Y CA -1.193 56.904 58.100 -0.005 0.000 1.059 148 Y CB 0.232 38.683 38.460 -0.015 0.000 1.298 148 Y HN -0.382 nan 8.280 nan 0.000 0.459 149 E N 0.533 120.877 120.200 0.240 0.000 2.541 149 E HA 0.595 4.945 4.350 -0.000 0.000 0.219 149 E C -0.410 176.308 176.600 0.197 0.000 0.922 149 E CA 0.364 56.849 56.400 0.142 0.000 1.095 149 E CB 1.672 31.432 29.700 0.100 0.000 1.112 149 E HN 0.768 nan 8.360 nan 0.000 0.516 150 A N 0.504 123.497 122.820 0.289 0.000 2.556 150 A HA 0.916 5.236 4.320 -0.000 0.000 0.294 150 A C -1.286 176.445 177.584 0.245 0.000 1.091 150 A CA -0.378 51.804 52.037 0.241 0.000 0.704 150 A CB 1.572 20.692 19.000 0.201 0.000 1.300 150 A HN 0.103 nan 8.150 nan 0.000 0.406 151 A N 0.317 123.250 122.820 0.187 0.000 2.469 151 A HA 0.818 5.138 4.320 -0.000 0.000 0.299 151 A C -1.129 176.539 177.584 0.141 0.000 1.098 151 A CA -0.442 51.675 52.037 0.134 0.000 0.737 151 A CB 0.948 20.037 19.000 0.147 0.000 1.312 151 A HN 0.781 nan 8.150 nan 0.000 0.414 152 I N 1.409 122.073 120.570 0.156 0.000 2.362 152 I HA 0.506 4.675 4.170 -0.000 0.000 0.289 152 I C -0.010 176.267 176.117 0.267 0.000 0.994 152 I CA -0.341 61.065 61.300 0.177 0.000 1.158 152 I CB 1.236 39.310 38.000 0.122 0.000 1.315 152 I HN 0.944 nan 8.210 nan 0.000 0.451 153 C N 3.295 122.777 119.300 0.303 0.000 3.292 153 C HA 0.916 5.376 4.460 -0.000 0.000 0.369 153 C C 0.069 175.186 174.990 0.211 0.000 1.664 153 C CA -0.948 58.250 59.018 0.300 0.000 1.204 153 C CB 1.015 28.842 27.740 0.145 0.000 1.978 153 C HN 0.797 nan 8.230 nan 0.000 0.435 154 A N 0.895 123.609 122.820 -0.177 0.000 2.351 154 A HA 0.655 4.974 4.320 -0.000 0.000 0.257 154 A C -1.552 175.873 177.584 -0.265 0.000 1.087 154 A CA -0.840 50.839 52.037 -0.597 0.000 0.798 154 A CB -0.417 17.874 19.000 -1.182 0.000 1.033 154 A HN 0.760 nan 8.150 nan 0.000 0.488 155 P HA -0.155 nan 4.420 nan 0.000 0.218 155 P C 1.602 178.817 177.300 -0.143 0.000 1.148 155 P CA 0.659 63.677 63.100 -0.137 0.000 0.822 155 P CB 0.040 31.670 31.700 -0.116 0.000 0.784 156 L N -0.212 120.888 121.223 -0.205 0.000 1.978 156 L HA -0.196 4.144 4.340 -0.000 0.000 0.218 156 L C 2.163 178.963 176.870 -0.117 0.000 1.075 156 L CA 1.927 56.666 54.840 -0.169 0.000 0.767 156 L CB -1.368 40.561 42.059 -0.216 0.000 0.890 156 L HN -0.109 nan 8.230 nan 0.000 0.434 157 I N -1.027 119.474 120.570 -0.115 0.000 2.546 157 I HA -0.190 3.980 4.170 -0.000 0.000 0.255 157 I C 2.340 178.437 176.117 -0.033 0.000 1.163 157 I CA 1.149 62.414 61.300 -0.058 0.000 1.457 157 I CB -0.187 37.792 38.000 -0.035 0.000 1.092 157 I HN 0.401 nan 8.210 nan 0.000 0.434 158 A N 0.607 123.404 122.820 -0.039 0.000 1.877 158 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 158 A C 2.457 180.026 177.584 -0.024 0.000 1.186 158 A CA 1.619 53.644 52.037 -0.020 0.000 0.620 158 A CB -1.052 17.936 19.000 -0.019 0.000 0.822 158 A HN 0.499 nan 8.150 nan 0.000 0.443 159 A N -0.531 122.265 122.820 -0.039 0.000 2.070 159 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 159 A C 1.861 179.428 177.584 -0.029 0.000 1.159 159 A CA 1.626 53.642 52.037 -0.035 0.000 0.656 159 A CB -0.370 18.601 19.000 -0.048 0.000 0.800 159 A HN 0.668 nan 8.150 nan 0.000 0.453 160 E N -0.875 119.308 120.200 -0.029 0.000 2.307 160 E HA 0.011 4.361 4.350 -0.000 0.000 0.195 160 E C -0.072 176.522 176.600 -0.009 0.000 0.975 160 E CA 0.075 56.462 56.400 -0.021 0.000 0.878 160 E CB 0.149 29.834 29.700 -0.025 0.000 0.845 160 E HN 0.447 nan 8.360 nan 0.000 0.488 161 Q N 0.865 120.662 119.800 -0.005 0.000 2.368 161 Q HA 0.151 4.491 4.340 -0.000 0.000 0.256 161 Q C -1.995 174.008 176.000 0.005 0.000 0.980 161 Q CA -1.991 53.815 55.803 0.004 0.000 0.887 161 Q CB 1.247 29.993 28.738 0.013 0.000 1.221 161 Q HN 0.028 nan 8.270 nan 0.000 0.458 162 P HA -0.117 nan 4.420 nan 0.000 0.217 162 P C 1.093 178.398 177.300 0.008 0.000 1.150 162 P CA 1.097 64.200 63.100 0.004 0.000 0.832 162 P CB 0.291 31.993 31.700 0.003 0.000 0.787 163 G N -1.086 107.720 108.800 0.011 0.000 2.776 163 G HA2 0.010 3.970 3.960 -0.000 0.000 0.209 163 G HA3 0.010 3.970 3.960 -0.000 0.000 0.209 163 G C 0.286 175.198 174.900 0.020 0.000 1.145 163 G CA 0.066 45.174 45.100 0.013 0.000 0.791 163 G HN 0.222 nan 8.290 nan 0.000 0.530 164 L N 0.764 122.000 121.223 0.021 0.000 2.296 164 L HA 0.387 4.727 4.340 -0.000 0.000 0.286 164 L C -0.647 176.237 176.870 0.023 0.000 1.023 164 L CA -0.950 53.907 54.840 0.028 0.000 0.812 164 L CB 1.812 43.890 42.059 0.032 0.000 1.223 164 L HN -0.065 nan 8.230 nan 0.000 0.421 165 N N 1.836 120.554 118.700 0.029 0.000 2.399 165 N HA 0.360 5.100 4.740 -0.000 0.000 0.295 165 N C -0.961 174.565 175.510 0.028 0.000 1.048 165 N CA -0.467 52.598 53.050 0.025 0.000 0.886 165 N CB 2.005 40.509 38.487 0.028 0.000 1.185 165 N HN 0.224 nan 8.380 nan 0.000 0.487 166 V N 4.898 124.823 119.914 0.018 0.000 2.405 166 V HA 0.088 4.208 4.120 -0.000 0.000 0.264 166 V C 1.012 177.118 176.094 0.019 0.000 1.048 166 V CA -0.267 62.040 62.300 0.012 0.000 0.966 166 V CB 0.637 32.459 31.823 -0.002 0.000 1.015 166 V HN 0.681 nan 8.190 nan 0.000 0.477 167 L N 4.797 126.036 121.223 0.027 0.000 2.202 167 L HA 0.438 4.778 4.340 -0.000 0.000 0.205 167 L C 1.050 177.945 176.870 0.041 0.000 1.083 167 L CA 1.213 56.084 54.840 0.050 0.000 0.790 167 L CB -0.231 41.880 42.059 0.087 0.000 0.942 167 L HN 0.770 nan 8.230 nan 0.000 0.452 168 A N -0.995 121.801 122.820 -0.039 0.000 2.455 168 A HA 0.592 4.912 4.320 -0.000 0.000 0.300 168 A C -0.693 176.779 177.584 -0.188 0.000 1.040 168 A CA -0.580 51.380 52.037 -0.128 0.000 0.697 168 A CB 1.027 19.802 19.000 -0.376 0.000 1.265 168 A HN 0.106 nan 8.150 nan 0.000 0.407 169 E N 0.884 121.003 120.200 -0.135 0.000 2.204 169 E HA 0.412 4.762 4.350 -0.000 0.000 0.276 169 E C -1.224 175.302 176.600 -0.124 0.000 0.974 169 E CA -0.444 55.895 56.400 -0.100 0.000 0.815 169 E CB 1.211 30.886 29.700 -0.042 0.000 1.119 169 E HN 0.700 nan 8.360 nan 0.000 0.393 170 D N 2.259 122.612 120.400 -0.080 0.000 2.956 170 D HA -0.181 4.459 4.640 -0.000 0.000 0.240 170 D C 0.025 176.278 176.300 -0.078 0.000 1.141 170 D CA 0.613 54.591 54.000 -0.036 0.000 0.820 170 D CB -0.914 39.880 40.800 -0.010 0.000 0.988 170 D HN 0.550 nan 8.370 nan 0.000 0.417 171 I N -1.782 118.709 120.570 -0.130 0.000 3.941 171 I HA 0.414 4.584 4.170 -0.000 0.000 0.335 171 I C 1.261 177.360 176.117 -0.031 0.000 1.402 171 I CA -0.379 60.747 61.300 -0.291 0.000 1.112 171 I CB 0.475 37.981 38.000 -0.823 0.000 1.043 171 I HN 0.206 nan 8.210 nan 0.000 0.395 172 G N 0.870 109.754 108.800 0.139 0.000 2.503 172 G HA2 0.104 4.064 3.960 -0.000 0.000 0.257 172 G HA3 0.104 4.064 3.960 -0.000 0.000 0.257 172 G C 0.018 174.978 174.900 0.100 0.000 1.214 172 G CA -0.196 45.026 45.100 0.203 0.000 0.839 172 G HN 0.157 nan 8.290 nan 0.000 0.559 173 D N -0.507 119.923 120.400 0.051 0.000 2.224 173 D HA -0.060 4.579 4.640 -0.000 0.000 0.205 173 D C 0.665 176.982 176.300 0.029 0.000 0.965 173 D CA 0.933 54.946 54.000 0.021 0.000 0.852 173 D CB 0.244 41.027 40.800 -0.029 0.000 0.947 173 D HN 0.363 nan 8.370 nan 0.000 0.494 174 N N 0.555 119.280 118.700 0.043 0.000 2.479 174 N HA 0.129 4.869 4.740 -0.000 0.000 0.261 174 N C -1.885 173.640 175.510 0.025 0.000 0.979 174 N CA -1.760 51.305 53.050 0.025 0.000 0.930 174 N CB 2.060 40.554 38.487 0.012 0.000 1.172 174 N HN -0.257 nan 8.380 nan 0.000 0.499 175 P HA -0.025 nan 4.420 nan 0.000 0.218 175 P C -0.285 177.016 177.300 0.003 0.000 1.149 175 P CA 1.100 64.209 63.100 0.014 0.000 0.817 175 P CB 0.470 32.178 31.700 0.013 0.000 0.785 176 D N -0.383 120.015 120.400 -0.002 0.000 2.328 176 D HA 0.202 4.842 4.640 -0.000 0.000 0.221 176 D C 0.655 176.945 176.300 -0.017 0.000 1.072 176 D CA -0.055 53.940 54.000 -0.008 0.000 0.850 176 D CB -0.401 40.394 40.800 -0.009 0.000 0.922 176 D HN 0.127 nan 8.370 nan 0.000 0.516 177 A N 0.960 123.769 122.820 -0.019 0.000 2.524 177 A HA 0.384 4.704 4.320 -0.000 0.000 0.250 177 A C 0.418 177.970 177.584 -0.053 0.000 1.078 177 A CA -0.054 51.960 52.037 -0.037 0.000 0.761 177 A CB -0.028 18.952 19.000 -0.032 0.000 1.012 177 A HN 0.129 nan 8.150 nan 0.000 0.500 178 V N 0.285 120.165 119.914 -0.056 0.000 2.971 178 V HA 0.825 4.945 4.120 -0.000 0.000 0.309 178 V C -0.259 175.788 176.094 -0.078 0.000 1.130 178 V CA -0.616 61.658 62.300 -0.044 0.000 0.964 178 V CB 1.657 33.471 31.823 -0.015 0.000 1.029 178 V HN 0.724 nan 8.190 nan 0.000 0.427 179 T N 3.047 117.560 114.554 -0.070 0.000 2.824 179 T HA 0.557 4.906 4.350 -0.000 0.000 0.280 179 T C -0.235 174.327 174.700 -0.231 0.000 0.995 179 T CA -0.375 61.587 62.100 -0.230 0.000 1.009 179 T CB 1.277 69.923 68.868 -0.370 0.000 0.955 179 T HN 0.851 nan 8.240 nan 0.000 0.452 180 R N 2.315 122.632 120.500 -0.305 0.000 2.265 180 R HA 0.540 4.879 4.340 -0.000 0.000 0.319 180 R C -1.273 174.813 176.300 -0.357 0.000 1.006 180 R CA -0.368 55.625 56.100 -0.179 0.000 0.880 180 R CB 0.392 30.636 30.300 -0.094 0.000 1.077 180 R HN 0.472 nan 8.270 nan 0.000 0.454 181 F N 4.552 124.488 119.950 -0.023 0.000 2.556 181 F HA 0.522 5.049 4.527 0.000 0.000 0.327 181 F C 0.301 176.062 175.800 -0.064 0.000 1.059 181 F CA -1.032 56.947 58.000 -0.034 0.000 0.953 181 F CB 1.552 40.529 39.000 -0.038 0.000 1.227 181 F HN 0.333 nan 8.300 nan 0.000 0.478 182 I N 0.707 121.348 120.570 0.119 0.000 2.608 182 I HA 0.667 4.837 4.170 -0.000 0.000 0.295 182 I C -1.792 174.309 176.117 -0.026 0.000 1.049 182 I CA -1.174 60.107 61.300 -0.033 0.000 1.063 182 I CB 2.183 40.110 38.000 -0.123 0.000 1.248 182 I HN 0.399 nan 8.210 nan 0.000 0.424 183 L N 6.272 127.440 121.223 -0.092 0.000 2.287 183 L HA 0.644 4.984 4.340 -0.000 0.000 0.287 183 L C -0.871 175.961 176.870 -0.063 0.000 1.022 183 L CA -0.315 54.488 54.840 -0.061 0.000 0.814 183 L CB 1.522 43.536 42.059 -0.075 0.000 1.217 183 L HN 0.536 nan 8.230 nan 0.000 0.420 184 V N 4.375 124.280 119.914 -0.015 0.000 2.448 184 V HA 0.763 4.883 4.120 -0.000 0.000 0.295 184 V C 0.016 176.122 176.094 0.019 0.000 1.025 184 V CA -0.236 62.051 62.300 -0.021 0.000 0.859 184 V CB 1.574 33.385 31.823 -0.022 0.000 0.988 184 V HN 0.909 nan 8.190 nan 0.000 0.431 185 S N 5.208 120.916 115.700 0.014 0.000 2.745 185 S HA 0.701 5.171 4.470 -0.000 0.000 0.306 185 S C -0.272 174.342 174.600 0.023 0.000 1.137 185 S CA -1.084 57.134 58.200 0.031 0.000 0.900 185 S CB 1.716 64.941 63.200 0.042 0.000 1.176 185 S HN 0.598 nan 8.310 nan 0.000 0.520 186 R N 0.822 121.337 120.500 0.025 0.000 2.738 186 R HA 0.346 4.686 4.340 -0.000 0.000 0.268 186 R C -2.456 173.866 176.300 0.037 0.000 1.062 186 R CA -1.360 54.756 56.100 0.026 0.000 1.158 186 R CB -0.393 29.919 30.300 0.022 0.000 1.046 186 R HN 0.475 nan 8.270 nan 0.000 0.493 187 P HA 0.072 nan 4.420 nan 0.000 0.268 187 P C -0.353 176.981 177.300 0.057 0.000 1.204 187 P CA 0.142 63.281 63.100 0.066 0.000 0.768 187 P CB 1.098 32.843 31.700 0.074 0.000 0.842 188 G N 0.736 109.576 108.800 0.066 0.000 3.100 188 G HA2 0.601 4.561 3.960 -0.000 0.000 0.174 188 G HA3 0.601 4.561 3.960 -0.000 0.000 0.174 188 G C -1.159 173.780 174.900 0.065 0.000 1.136 188 G CA -0.194 44.939 45.100 0.055 0.000 0.881 188 G HN 0.557 nan 8.290 nan 0.000 0.616 189 A N -0.349 122.508 122.820 0.062 0.000 2.371 189 A HA 0.625 4.945 4.320 -0.000 0.000 0.257 189 A C 0.324 177.967 177.584 0.099 0.000 1.089 189 A CA -0.290 51.789 52.037 0.069 0.000 0.794 189 A CB 0.014 19.049 19.000 0.059 0.000 1.029 189 A HN 0.579 nan 8.150 nan 0.000 0.488 190 L N 3.325 124.616 121.223 0.113 0.000 2.490 190 L HA 0.180 4.520 4.340 -0.000 0.000 0.274 190 L C -1.317 175.659 176.870 0.176 0.000 1.201 190 L CA -1.140 53.795 54.840 0.158 0.000 0.869 190 L CB 0.321 42.482 42.059 0.169 0.000 1.123 190 L HN 0.638 nan 8.230 nan 0.000 0.484 191 P HA 0.049 nan 4.420 nan 0.000 0.274 191 P C -0.723 176.707 177.300 0.216 0.000 1.246 191 P CA -0.614 62.595 63.100 0.182 0.000 0.795 191 P CB 0.587 32.395 31.700 0.179 0.000 1.006 192 E N 1.113 121.373 120.200 0.100 0.000 2.415 192 E HA -0.007 4.342 4.350 -0.000 0.000 0.263 192 E C 0.559 177.102 176.600 -0.095 0.000 0.995 192 E CA -0.480 55.920 56.400 0.001 0.000 0.915 192 E CB 0.500 30.195 29.700 -0.008 0.000 0.951 192 E HN 0.297 nan 8.360 nan 0.000 0.449 193 R N 2.473 122.725 120.500 -0.413 0.000 2.738 193 R HA 0.076 4.415 4.340 -0.000 0.000 0.268 193 R C 0.325 176.507 176.300 -0.196 0.000 1.062 193 R CA 0.496 56.258 56.100 -0.563 0.000 1.158 193 R CB 0.492 30.267 30.300 -0.876 0.000 1.046 193 R HN 0.673 nan 8.270 nan 0.000 0.493 194 T N -3.101 111.390 114.554 -0.106 0.000 2.986 194 T HA 0.250 4.600 4.350 -0.000 0.000 0.264 194 T C 1.261 175.939 174.700 -0.037 0.000 0.964 194 T CA 0.197 62.268 62.100 -0.047 0.000 0.895 194 T CB 0.424 69.287 68.868 -0.009 0.000 1.163 194 T HN 0.930 nan 8.240 nan 0.000 0.517 195 G N 1.477 110.253 108.800 -0.041 0.000 2.205 195 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.261 195 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.261 195 G C 0.415 175.308 174.900 -0.011 0.000 0.980 195 G CA -0.256 44.831 45.100 -0.022 0.000 0.632 195 G HN 1.572 nan 8.290 nan 0.000 0.533 196 A N 0.498 123.312 122.820 -0.010 0.000 3.297 196 A HA 0.624 4.943 4.320 -0.000 0.000 0.304 196 A C -0.302 177.272 177.584 -0.017 0.000 0.963 196 A CA -0.079 51.952 52.037 -0.011 0.000 0.935 196 A CB 0.564 19.561 19.000 -0.006 0.000 1.093 196 A HN 0.201 nan 8.150 nan 0.000 0.480 197 D N 0.342 120.727 120.400 -0.025 0.000 2.414 197 D HA 0.450 5.090 4.640 -0.000 0.000 0.241 197 D C -0.579 175.620 176.300 -0.168 0.000 1.008 197 D CA -0.257 53.706 54.000 -0.063 0.000 1.001 197 D CB 1.812 42.645 40.800 0.055 0.000 1.277 197 D HN 0.344 nan 8.370 nan 0.000 0.538 198 K N -0.268 119.893 120.400 -0.398 0.000 2.316 198 K HA 0.530 4.849 4.320 -0.000 0.000 0.251 198 K C -1.283 174.948 176.600 -0.616 0.000 0.934 198 K CA -0.437 55.537 56.287 -0.522 0.000 0.802 198 K CB 1.702 33.784 32.500 -0.696 0.000 1.171 198 K HN 0.220 nan 8.250 nan 0.000 0.426 199 T N 1.908 116.265 114.554 -0.328 0.000 2.848 199 T HA 0.346 4.696 4.350 -0.000 0.000 0.285 199 T C -1.072 173.559 174.700 -0.115 0.000 0.995 199 T CA -0.546 61.440 62.100 -0.191 0.000 0.970 199 T CB 1.669 70.537 68.868 0.000 0.000 0.976 199 T HN 0.493 nan 8.240 nan 0.000 0.441 200 T N 2.868 117.373 114.554 -0.081 0.000 2.823 200 T HA 0.734 5.084 4.350 -0.000 0.000 0.279 200 T C -0.165 174.492 174.700 -0.072 0.000 0.998 200 T CA -0.687 61.398 62.100 -0.025 0.000 0.994 200 T CB 1.246 70.156 68.868 0.071 0.000 0.960 200 T HN 0.616 nan 8.240 nan 0.000 0.448 201 V N 0.073 120.013 119.914 0.044 0.000 3.078 201 V HA 0.906 5.026 4.120 -0.000 0.000 0.311 201 V C -1.033 175.135 176.094 0.123 0.000 1.138 201 V CA -0.982 61.382 62.300 0.106 0.000 1.007 201 V CB 2.020 33.994 31.823 0.251 0.000 1.045 201 V HN 0.590 nan 8.190 nan 0.000 0.432 202 V N 2.621 122.596 119.914 0.101 0.000 2.444 202 V HA 0.567 4.687 4.120 -0.000 0.000 0.294 202 V C -0.407 175.771 176.094 0.139 0.000 1.022 202 V CA -0.412 61.946 62.300 0.097 0.000 0.850 202 V CB 1.733 33.493 31.823 -0.106 0.000 0.992 202 V HN 0.797 nan 8.190 nan 0.000 0.426 203 V N 7.413 127.483 119.914 0.259 0.000 2.350 203 V HA 0.389 4.509 4.120 -0.000 0.000 0.285 203 V C -2.469 173.792 176.094 0.279 0.000 1.014 203 V CA -2.144 60.316 62.300 0.266 0.000 0.831 203 V CB 1.697 33.718 31.823 0.329 0.000 1.000 203 V HN 0.690 nan 8.190 nan 0.000 0.433 204 P HA 0.174 nan 4.420 nan 0.000 0.271 204 P C -0.481 176.894 177.300 0.126 0.000 1.216 204 P CA -0.366 62.809 63.100 0.126 0.000 0.771 204 P CB 0.708 32.445 31.700 0.061 0.000 0.864 205 L N 7.656 128.925 121.223 0.078 0.000 2.361 205 L HA 0.261 4.601 4.340 -0.000 0.000 0.278 205 L C -1.778 175.114 176.870 0.036 0.000 1.113 205 L CA -1.651 53.260 54.840 0.119 0.000 0.849 205 L CB 0.587 42.717 42.059 0.118 0.000 1.155 205 L HN 0.320 nan 8.230 nan 0.000 0.452 206 P HA 0.032 nan 4.420 nan 0.000 0.219 206 P C -0.841 176.446 177.300 -0.023 0.000 1.154 206 P CA 0.778 63.878 63.100 0.001 0.000 0.826 206 P CB 0.391 32.104 31.700 0.022 0.000 0.795 207 E N -0.894 119.300 120.200 -0.011 0.000 2.321 207 E HA 0.212 4.562 4.350 -0.000 0.000 0.281 207 E C -1.577 174.986 176.600 -0.062 0.000 0.910 207 E CA -0.595 55.806 56.400 0.001 0.000 0.770 207 E CB 1.460 31.225 29.700 0.108 0.000 1.225 207 E HN -0.206 nan 8.360 nan 0.000 0.417 208 D N 2.391 122.796 120.400 0.008 0.000 2.380 208 D HA 0.236 4.875 4.640 -0.000 0.000 0.230 208 D C -1.278 175.055 176.300 0.056 0.000 1.154 208 D CA 0.143 54.162 54.000 0.033 0.000 0.859 208 D CB 0.211 41.134 40.800 0.205 0.000 1.045 208 D HN 0.451 nan 8.370 nan 0.000 0.495 209 H N 0.143 119.267 119.070 0.090 0.000 3.017 209 H HA 0.624 5.180 4.556 -0.000 0.000 0.346 209 H C -2.855 172.501 175.328 0.047 0.000 1.286 209 H CA -2.196 53.890 56.048 0.063 0.000 1.120 209 H CB -0.182 29.610 29.762 0.050 0.000 1.860 209 H HN 0.027 nan 8.280 nan 0.000 0.542 210 P HA 0.185 nan 4.420 nan 0.000 0.266 210 P C 0.942 178.364 177.300 0.203 0.000 1.195 210 P CA 1.762 64.947 63.100 0.142 0.000 0.768 210 P CB 0.534 32.293 31.700 0.099 0.000 0.838 211 G N 1.936 110.793 108.800 0.095 0.000 2.162 211 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 211 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 211 G C 1.105 176.046 174.900 0.069 0.000 0.976 211 G CA 0.489 45.638 45.100 0.081 0.000 0.655 211 G HN 0.705 nan 8.290 nan 0.000 0.533 212 A N -0.717 122.085 122.820 -0.029 0.000 1.898 212 A HA 0.478 4.798 4.320 -0.000 0.000 0.216 212 A C 1.673 179.193 177.584 -0.107 0.000 1.181 212 A CA 1.737 53.676 52.037 -0.162 0.000 0.620 212 A CB -0.125 18.596 19.000 -0.464 0.000 0.819 212 A HN 1.464 nan 8.150 nan 0.000 0.442 216 I N 2.101 122.645 120.570 -0.042 0.000 2.286 216 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 216 I C 2.323 178.432 176.117 -0.013 0.000 1.104 216 I CA 0.946 62.223 61.300 -0.038 0.000 1.397 216 I CB -0.029 37.939 38.000 -0.052 0.000 1.072 216 I HN 0.201 nan 8.210 nan 0.000 0.417 217 L N 0.101 121.317 121.223 -0.012 0.000 2.141 217 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 217 L C 2.059 178.987 176.870 0.097 0.000 1.094 217 L CA 1.350 56.241 54.840 0.085 0.000 0.763 217 L CB -0.734 41.333 42.059 0.012 0.000 0.908 217 L HN 0.278 nan 8.230 nan 0.000 0.437 218 D N -0.492 119.927 120.400 0.031 0.000 2.218 218 D HA -0.196 4.444 4.640 -0.000 0.000 0.204 218 D C 2.255 178.561 176.300 0.010 0.000 0.976 218 D CA 0.799 54.817 54.000 0.030 0.000 0.853 218 D CB 0.229 41.039 40.800 0.016 0.000 0.939 218 D HN 0.163 nan 8.370 nan 0.000 0.481 219 Q N -0.649 119.113 119.800 -0.065 0.000 2.096 219 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 219 Q C 2.090 177.971 176.000 -0.199 0.000 0.982 219 Q CA 1.066 56.764 55.803 -0.176 0.000 0.850 219 Q CB -0.533 28.010 28.738 -0.325 0.000 0.901 219 Q HN 0.447 nan 8.270 nan 0.000 0.422 220 F N 0.319 120.292 119.950 0.038 0.000 2.118 220 F HA 0.019 4.546 4.527 -0.000 0.000 0.293 220 F C 2.462 178.287 175.800 0.042 0.000 1.102 220 F CA 0.836 58.859 58.000 0.038 0.000 1.247 220 F CB -1.002 38.013 39.000 0.024 0.000 1.017 220 F HN 0.034 nan 8.300 nan 0.000 0.475 221 A N 0.047 122.993 122.820 0.212 0.000 1.902 221 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 221 A C 2.312 179.959 177.584 0.106 0.000 1.181 221 A CA 2.050 54.167 52.037 0.132 0.000 0.623 221 A CB -1.300 17.754 19.000 0.090 0.000 0.818 221 A HN 0.394 nan 8.150 nan 0.000 0.443 222 S N -0.715 115.039 115.700 0.090 0.000 2.507 222 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 222 S C 1.441 176.107 174.600 0.109 0.000 0.988 222 S CA 1.030 59.277 58.200 0.079 0.000 0.944 222 S CB -0.258 62.974 63.200 0.055 0.000 0.762 222 S HN 0.589 nan 8.310 nan 0.000 0.526 223 R N 0.232 120.820 120.500 0.147 0.000 2.546 223 R HA 0.348 4.688 4.340 -0.000 0.000 0.320 223 R C 1.116 177.541 176.300 0.209 0.000 1.021 223 R CA 0.271 56.503 56.100 0.219 0.000 1.088 223 R CB 0.341 30.791 30.300 0.250 0.000 1.278 223 R HN 0.472 nan 8.270 nan 0.000 0.557 224 G N 1.003 109.897 108.800 0.157 0.000 2.160 224 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.251 224 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.251 224 G C 0.027 174.998 174.900 0.119 0.000 1.008 224 G CA 0.123 45.297 45.100 0.124 0.000 0.724 224 G HN 0.161 nan 8.290 nan 0.000 0.514 225 V N 0.780 120.788 119.914 0.158 0.000 2.348 225 V HA 0.363 4.483 4.120 -0.000 0.000 0.270 225 V C 0.663 176.804 176.094 0.078 0.000 1.037 225 V CA -0.874 61.516 62.300 0.150 0.000 0.872 225 V CB 1.251 33.257 31.823 0.305 0.000 1.002 225 V HN 0.426 nan 8.190 nan 0.000 0.464 226 N N 4.521 123.229 118.700 0.013 0.000 2.513 226 N HA 0.352 5.092 4.740 -0.000 0.000 0.268 226 N C -0.706 174.740 175.510 -0.107 0.000 1.180 226 N CA -0.010 53.022 53.050 -0.030 0.000 0.948 226 N CB 0.579 39.051 38.487 -0.025 0.000 1.083 226 N HN 0.590 nan 8.380 nan 0.000 0.455 227 L N 1.306 122.459 121.223 -0.117 0.000 2.334 227 L HA 0.385 4.725 4.340 -0.000 0.000 0.275 227 L C 0.983 177.788 176.870 -0.107 0.000 1.036 227 L CA -0.495 54.243 54.840 -0.171 0.000 0.807 227 L CB 1.772 43.720 42.059 -0.186 0.000 1.231 227 L HN 0.716 nan 8.230 nan 0.000 0.438 228 S N 0.670 116.306 115.700 -0.107 0.000 2.559 228 S HA 0.245 4.714 4.470 -0.000 0.000 0.226 228 S C 0.363 174.934 174.600 -0.049 0.000 1.030 228 S CA -0.451 57.710 58.200 -0.065 0.000 0.956 228 S CB 0.486 63.652 63.200 -0.057 0.000 0.900 228 S HN 0.691 nan 8.310 nan 0.000 0.510 229 R N 0.155 120.621 120.500 -0.056 0.000 2.536 229 R HA 0.644 4.984 4.340 -0.000 0.000 0.269 229 R C -2.333 173.955 176.300 -0.019 0.000 1.113 229 R CA -0.576 55.508 56.100 -0.026 0.000 0.948 229 R CB 1.614 31.911 30.300 -0.006 0.000 1.237 229 R HN 0.415 nan 8.270 nan 0.000 0.441 230 I N 2.575 123.147 120.570 0.003 0.000 2.619 230 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 230 I C -1.545 174.611 176.117 0.064 0.000 1.100 230 I CA -0.454 60.869 61.300 0.040 0.000 1.043 230 I CB 2.185 40.194 38.000 0.015 0.000 1.239 230 I HN 0.739 nan 8.210 nan 0.000 0.420 231 E N 5.478 125.748 120.200 0.117 0.000 2.278 231 E HA 0.287 4.637 4.350 -0.000 0.000 0.272 231 E C -1.127 175.553 176.600 0.132 0.000 0.890 231 E CA -0.779 55.680 56.400 0.098 0.000 0.770 231 E CB 2.034 31.774 29.700 0.066 0.000 1.212 231 E HN 0.625 nan 8.360 nan 0.000 0.415 232 S N 3.455 119.219 115.700 0.107 0.000 2.584 232 S HA 0.558 5.028 4.470 -0.000 0.000 0.273 232 S C -0.004 174.478 174.600 -0.198 0.000 1.311 232 S CA -0.884 57.300 58.200 -0.027 0.000 1.034 232 S CB 1.155 64.369 63.200 0.023 0.000 0.939 232 S HN 0.392 nan 8.310 nan 0.000 0.513 233 R N 1.654 121.868 120.500 -0.477 0.000 2.564 233 R HA 0.504 4.844 4.340 -0.000 0.000 0.284 233 R C -3.168 172.855 176.300 -0.461 0.000 1.031 233 R CA -2.171 53.601 56.100 -0.547 0.000 0.904 233 R CB 1.687 31.389 30.300 -0.997 0.000 1.199 233 R HN 0.500 nan 8.270 nan 0.000 0.443 234 P HA 0.121 nan 4.420 nan 0.000 0.269 234 P C -0.303 176.853 177.300 -0.240 0.000 1.215 234 P CA 0.093 63.005 63.100 -0.312 0.000 0.780 234 P CB 0.969 32.542 31.700 -0.211 0.000 0.898 235 T N 0.009 114.438 114.554 -0.208 0.000 2.957 235 T HA 0.503 4.853 4.350 -0.000 0.000 0.336 235 T C 0.837 175.510 174.700 -0.044 0.000 1.462 235 T CA -0.173 61.902 62.100 -0.042 0.000 1.073 235 T CB 0.623 69.572 68.868 0.135 0.000 1.319 235 T HN 0.358 nan 8.240 nan 0.000 0.485 236 G N 0.652 109.448 108.800 -0.007 0.000 2.985 236 G HA2 0.313 4.273 3.960 -0.000 0.000 0.209 236 G HA3 0.313 4.273 3.960 -0.000 0.000 0.209 236 G C 1.276 176.188 174.900 0.021 0.000 1.165 236 G CA 1.090 46.195 45.100 0.009 0.000 0.776 236 G HN 0.945 nan 8.290 nan 0.000 0.541 237 Q N -0.770 119.043 119.800 0.022 0.000 2.212 237 Q HA 0.325 4.665 4.340 -0.000 0.000 0.199 237 Q C 1.242 177.243 176.000 0.002 0.000 0.950 237 Q CA 0.940 56.752 55.803 0.016 0.000 0.863 237 Q CB -0.782 27.969 28.738 0.021 0.000 0.944 237 Q HN 0.825 nan 8.270 nan 0.000 0.465 238 Y N -0.182 120.114 120.300 -0.006 0.000 2.352 238 Y HA 0.579 5.129 4.550 -0.000 0.000 0.326 238 Y C 1.074 176.895 175.900 -0.131 0.000 1.166 238 Y CA -1.020 57.053 58.100 -0.045 0.000 1.182 238 Y CB 0.878 39.323 38.460 -0.024 0.000 1.216 238 Y HN 0.207 nan 8.280 nan 0.000 0.474 239 L N 3.598 124.724 121.223 -0.160 0.000 2.599 239 L HA 0.042 4.382 4.340 -0.000 0.000 0.230 239 L C 1.977 178.520 176.870 -0.545 0.000 1.141 239 L CA 1.667 56.344 54.840 -0.273 0.000 0.877 239 L CB -0.699 41.288 42.059 -0.118 0.000 1.009 239 L HN 1.026 nan 8.230 nan 0.000 0.447 240 G N -1.914 106.628 108.800 -0.431 0.000 2.887 240 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.211 240 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.211 240 G C 0.570 175.254 174.900 -0.359 0.000 1.152 240 G CA 0.230 45.114 45.100 -0.360 0.000 0.769 240 G HN 0.634 nan 8.290 nan 0.000 0.541 241 H N -3.414 115.603 119.070 -0.088 0.000 3.642 241 H HA -0.172 4.384 4.556 -0.000 0.000 0.185 241 H C -0.518 174.437 175.328 -0.621 0.000 0.992 241 H CA 0.993 56.845 56.048 -0.328 0.000 1.216 241 H CB -2.155 27.354 29.762 -0.422 0.000 1.055 241 H HN 0.514 nan 8.280 nan 0.000 0.351 242 Y N -0.392 119.831 120.300 -0.129 0.000 2.581 242 Y HA 0.534 5.084 4.550 -0.000 0.000 0.345 242 Y C -0.128 175.561 175.900 -0.351 0.000 1.036 242 Y CA -1.383 56.515 58.100 -0.335 0.000 1.042 242 Y CB 1.369 39.517 38.460 -0.519 0.000 1.289 242 Y HN 0.063 nan 8.280 nan 0.000 0.471 243 F N -0.652 119.142 119.950 -0.261 0.000 2.593 243 F HA 0.875 5.401 4.527 -0.000 0.000 0.320 243 F C -1.893 173.608 175.800 -0.498 0.000 1.060 243 F CA -2.094 55.700 58.000 -0.343 0.000 0.940 243 F CB 1.076 40.010 39.000 -0.110 0.000 1.268 243 F HN 0.142 nan 8.300 nan 0.000 0.475 244 F N 1.039 121.197 119.950 0.346 0.000 2.444 244 F HA 0.519 5.046 4.527 -0.000 0.000 0.342 244 F C 0.347 176.337 175.800 0.317 0.000 1.121 244 F CA -0.932 57.201 58.000 0.222 0.000 0.997 244 F CB 1.801 40.880 39.000 0.131 0.000 1.130 244 F HN 0.632 nan 8.300 nan 0.000 0.454 245 S N 4.694 120.654 115.700 0.432 0.000 2.438 245 S HA 0.767 5.237 4.470 -0.000 0.000 0.293 245 S C -0.635 174.085 174.600 0.200 0.000 1.141 245 S CA -0.309 58.078 58.200 0.311 0.000 1.080 245 S CB -0.087 63.292 63.200 0.298 0.000 0.978 245 S HN 0.516 nan 8.310 nan 0.000 0.479 246 I N 3.816 124.473 120.570 0.146 0.000 2.569 246 I HA 0.374 4.543 4.170 -0.000 0.000 0.290 246 I C -1.230 174.878 176.117 -0.014 0.000 1.088 246 I CA -0.802 60.533 61.300 0.059 0.000 1.047 246 I CB 2.331 40.377 38.000 0.076 0.000 1.237 246 I HN 0.453 nan 8.210 nan 0.000 0.421 247 D N 5.556 125.915 120.400 -0.068 0.000 2.308 247 D HA 0.631 5.271 4.640 -0.000 0.000 0.242 247 D C -0.484 175.681 176.300 -0.226 0.000 1.059 247 D CA -0.149 53.790 54.000 -0.101 0.000 0.830 247 D CB 2.268 43.045 40.800 -0.037 0.000 1.161 247 D HN 0.550 nan 8.370 nan 0.000 0.494 248 A N 2.017 124.662 122.820 -0.292 0.000 2.337 248 A HA 0.470 4.789 4.320 -0.000 0.000 0.331 248 A C -0.502 176.960 177.584 -0.204 0.000 1.137 248 A CA -0.814 51.004 52.037 -0.365 0.000 0.807 248 A CB 0.866 19.506 19.000 -0.599 0.000 1.250 248 A HN 0.306 nan 8.150 nan 0.000 0.468 249 D N 0.688 120.998 120.400 -0.150 0.000 2.383 249 D HA 0.502 5.142 4.640 -0.000 0.000 0.252 249 D C 0.619 176.889 176.300 -0.049 0.000 1.166 249 D CA 1.947 55.893 54.000 -0.091 0.000 0.879 249 D CB 0.959 41.725 40.800 -0.057 0.000 1.164 249 D HN 1.129 nan 8.370 nan 0.000 0.462 250 G N 1.299 110.073 108.800 -0.042 0.000 2.347 250 G HA2 0.103 4.062 3.960 -0.000 0.000 0.477 250 G HA3 0.103 4.062 3.960 -0.000 0.000 0.477 250 G C -1.709 173.220 174.900 0.048 0.000 1.349 250 G CA -1.112 43.999 45.100 0.019 0.000 1.000 250 G HN 0.625 nan 8.290 nan 0.000 0.605 251 H N -0.175 118.889 119.070 -0.010 0.000 2.524 251 H HA 0.699 5.254 4.556 -0.000 0.000 0.353 251 H C 1.339 176.694 175.328 0.045 0.000 1.136 251 H CA 0.576 56.633 56.048 0.015 0.000 1.193 251 H CB 1.832 31.596 29.762 0.003 0.000 1.558 251 H HN 1.016 nan 8.280 nan 0.000 0.515 252 A N 2.343 125.079 122.820 -0.141 0.000 1.997 252 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 252 A C 2.208 179.806 177.584 0.024 0.000 1.172 252 A CA 2.395 54.411 52.037 -0.035 0.000 0.645 252 A CB -1.258 17.658 19.000 -0.140 0.000 0.813 252 A HN 0.883 nan 8.150 nan 0.000 0.454 253 T N -2.234 112.455 114.554 0.225 0.000 2.985 253 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 253 T C 0.327 175.051 174.700 0.040 0.000 1.076 253 T CA 0.474 62.656 62.100 0.136 0.000 1.135 253 T CB -0.544 68.427 68.868 0.170 0.000 0.890 253 T HN 0.355 nan 8.240 nan 0.000 0.480 254 D N 2.366 122.804 120.400 0.062 0.000 2.533 254 D HA 0.105 4.745 4.640 -0.000 0.000 0.236 254 D C 1.084 177.303 176.300 -0.134 0.000 1.137 254 D CA 0.146 54.132 54.000 -0.023 0.000 0.867 254 D CB 1.188 41.994 40.800 0.010 0.000 1.170 254 D HN 0.228 nan 8.370 nan 0.000 0.474 255 S N 2.419 117.978 115.700 -0.234 0.000 2.383 255 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 255 S C 1.821 175.926 174.600 -0.825 0.000 1.030 255 S CA 1.116 59.026 58.200 -0.484 0.000 1.002 255 S CB -0.031 62.864 63.200 -0.509 0.000 0.829 255 S HN 0.597 nan 8.310 nan 0.000 0.467 256 R N 0.944 121.008 120.500 -0.726 0.000 2.148 256 R HA 0.033 4.372 4.340 -0.000 0.000 0.227 256 R C 1.755 177.946 176.300 -0.181 0.000 1.103 256 R CA 1.143 56.934 56.100 -0.515 0.000 0.983 256 R CB -0.650 29.630 30.300 -0.034 0.000 0.874 256 R HN 0.293 nan 8.270 nan 0.000 0.451 257 V N 1.588 121.435 119.914 -0.112 0.000 2.379 257 V HA -0.043 4.077 4.120 -0.000 0.000 0.243 257 V C 2.744 178.818 176.094 -0.033 0.000 1.035 257 V CA 1.589 63.898 62.300 0.016 0.000 1.035 257 V CB -0.504 31.362 31.823 0.072 0.000 0.673 257 V HN 0.490 nan 8.190 nan 0.000 0.457 258 A N 0.240 122.999 122.820 -0.102 0.000 1.917 258 A HA -0.342 3.978 4.320 -0.000 0.000 0.219 258 A C 1.991 179.503 177.584 -0.119 0.000 1.182 258 A CA 2.513 54.479 52.037 -0.119 0.000 0.633 258 A CB -0.787 18.128 19.000 -0.141 0.000 0.819 258 A HN 0.578 nan 8.150 nan 0.000 0.448 259 D N -0.617 119.687 120.400 -0.160 0.000 2.097 259 D HA -0.024 4.616 4.640 -0.000 0.000 0.195 259 D C 2.154 178.420 176.300 -0.057 0.000 0.989 259 D CA 1.620 55.570 54.000 -0.083 0.000 0.827 259 D CB -0.205 40.569 40.800 -0.043 0.000 0.966 259 D HN 0.367 nan 8.370 nan 0.000 0.456 260 A N 0.086 122.855 122.820 -0.084 0.000 1.883 260 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 260 A C 2.360 179.813 177.584 -0.218 0.000 1.186 260 A CA 1.200 53.121 52.037 -0.193 0.000 0.624 260 A CB -0.934 17.900 19.000 -0.277 0.000 0.822 260 A HN 0.343 nan 8.150 nan 0.000 0.444 261 L N -0.788 120.370 121.223 -0.108 0.000 2.042 261 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 261 L C 3.100 179.955 176.870 -0.025 0.000 1.076 261 L CA 1.197 56.014 54.840 -0.039 0.000 0.749 261 L CB -0.587 41.467 42.059 -0.007 0.000 0.893 261 L HN 0.453 nan 8.230 nan 0.000 0.432 262 A N 0.249 123.042 122.820 -0.044 0.000 1.902 262 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 262 A C 2.420 180.015 177.584 0.017 0.000 1.181 262 A CA 1.708 53.733 52.037 -0.020 0.000 0.623 262 A CB -1.258 17.721 19.000 -0.036 0.000 0.818 262 A HN 0.450 nan 8.150 nan 0.000 0.443 263 G N -0.232 108.555 108.800 -0.021 0.000 2.422 263 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 263 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 263 G C 1.555 176.445 174.900 -0.017 0.000 1.146 263 G CA 1.033 46.119 45.100 -0.022 0.000 0.769 263 G HN 0.434 nan 8.290 nan 0.000 0.547 264 L N -0.697 120.499 121.223 -0.044 0.000 2.027 264 L HA -0.061 4.278 4.340 -0.000 0.000 0.206 264 L C 2.606 179.510 176.870 0.058 0.000 1.074 264 L CA 1.573 56.404 54.840 -0.013 0.000 0.745 264 L CB -0.565 41.478 42.059 -0.026 0.000 0.898 264 L HN 0.339 nan 8.230 nan 0.000 0.433 265 H N 0.078 119.145 119.070 -0.004 0.000 2.353 265 H HA -0.127 4.429 4.556 -0.000 0.000 0.300 265 H C 2.495 177.830 175.328 0.012 0.000 1.090 265 H CA 1.591 57.645 56.048 0.011 0.000 1.327 265 H CB 0.200 29.963 29.762 0.002 0.000 1.383 265 H HN 0.062 nan 8.280 nan 0.000 0.508 266 R N -0.109 120.482 120.500 0.153 0.000 2.096 266 R HA -0.152 4.188 4.340 -0.000 0.000 0.240 266 R C 2.404 178.722 176.300 0.031 0.000 1.139 266 R CA 1.960 58.115 56.100 0.092 0.000 0.952 266 R CB -0.333 30.010 30.300 0.071 0.000 0.854 266 R HN 0.420 nan 8.270 nan 0.000 0.436 267 I N -0.720 119.864 120.570 0.024 0.000 2.353 267 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 267 I C 1.002 177.122 176.117 0.005 0.000 1.119 267 I CA 0.874 62.188 61.300 0.022 0.000 1.417 267 I CB 0.116 38.135 38.000 0.031 0.000 1.078 267 I HN -0.036 nan 8.210 nan 0.000 0.421 268 S N -0.091 115.593 115.700 -0.025 0.000 2.383 268 S HA 0.334 4.804 4.470 -0.000 0.000 0.196 268 S C -2.040 172.452 174.600 -0.179 0.000 1.364 268 S CA -1.229 56.942 58.200 -0.048 0.000 1.212 268 S CB 0.659 63.874 63.200 0.026 0.000 1.171 268 S HN -0.161 nan 8.310 nan 0.000 0.456 269 P HA 0.036 nan 4.420 nan 0.000 0.225 269 P C 0.865 177.935 177.300 -0.384 0.000 1.148 269 P CA 0.647 63.356 63.100 -0.653 0.000 0.779 269 P CB 0.137 31.613 31.700 -0.373 0.000 0.780 270 A N -1.328 121.395 122.820 -0.162 0.000 2.302 270 A HA 0.104 4.423 4.320 -0.000 0.000 0.219 270 A C 0.742 178.314 177.584 -0.021 0.000 1.243 270 A CA 0.209 52.207 52.037 -0.066 0.000 0.856 270 A CB -1.270 17.708 19.000 -0.037 0.000 0.893 270 A HN 0.066 nan 8.150 nan 0.000 0.491 271 T N 1.720 116.265 114.554 -0.015 0.000 2.933 271 T HA 0.124 4.474 4.350 -0.000 0.000 0.306 271 T C 0.382 175.142 174.700 0.100 0.000 1.045 271 T CA 0.666 62.806 62.100 0.066 0.000 1.143 271 T CB 0.106 69.037 68.868 0.105 0.000 1.003 271 T HN 0.476 nan 8.240 nan 0.000 0.540 272 R N 1.722 122.276 120.500 0.090 0.000 2.346 272 R HA 0.402 4.742 4.340 -0.000 0.000 0.311 272 R C -0.681 175.719 176.300 0.165 0.000 0.983 272 R CA -0.685 55.472 56.100 0.096 0.000 0.880 272 R CB 1.009 31.313 30.300 0.008 0.000 1.100 272 R HN 0.535 nan 8.270 nan 0.000 0.453 273 F N 4.168 124.146 119.950 0.047 0.000 2.411 273 F HA 0.188 4.714 4.527 -0.000 0.000 0.355 273 F C 0.150 175.977 175.800 0.046 0.000 1.117 273 F CA -0.613 57.420 58.000 0.054 0.000 1.139 273 F CB 0.709 39.737 39.000 0.046 0.000 1.120 273 F HN 0.361 nan 8.300 nan 0.000 0.493 274 L N 5.967 126.853 121.223 -0.561 0.000 2.818 274 L HA 0.384 4.724 4.340 -0.000 0.000 0.243 274 L C 0.555 177.115 176.870 -0.516 0.000 1.185 274 L CA 0.617 55.219 54.840 -0.395 0.000 0.988 274 L CB -0.908 41.041 42.059 -0.183 0.000 1.292 274 L HN 0.920 nan 8.230 nan 0.000 0.519 275 G N -0.137 107.946 108.800 -1.195 0.000 2.629 275 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 275 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 275 G C -0.711 174.026 174.900 -0.272 0.000 1.232 275 G CA -0.768 44.000 45.100 -0.554 0.000 0.803 275 G HN 0.088 nan 8.290 nan 0.000 0.638 276 S N 0.185 115.895 115.700 0.017 0.000 2.503 276 S HA 0.950 5.420 4.470 -0.000 0.000 0.301 276 S C -0.668 173.986 174.600 0.089 0.000 1.087 276 S CA -0.092 58.052 58.200 -0.093 0.000 1.042 276 S CB 1.466 64.436 63.200 -0.383 0.000 1.043 276 S HN 1.631 nan 8.310 nan 0.000 0.489 277 Y N -1.213 119.100 120.300 0.021 0.000 2.641 277 Y HA 0.745 5.295 4.550 -0.000 0.000 0.333 277 Y C -0.567 175.371 175.900 0.064 0.000 1.174 277 Y CA -1.727 56.404 58.100 0.052 0.000 1.057 277 Y CB 0.221 38.689 38.460 0.014 0.000 1.322 277 Y HN 0.665 nan 8.280 nan 0.000 0.457 278 A N 2.714 125.643 122.820 0.182 0.000 2.511 278 A HA 0.385 4.705 4.320 -0.000 0.000 0.242 278 A C 0.158 177.809 177.584 0.112 0.000 1.069 278 A CA -0.590 51.507 52.037 0.100 0.000 0.763 278 A CB 0.029 19.089 19.000 0.101 0.000 1.001 278 A HN 0.744 nan 8.150 nan 0.000 0.498 279 R N 2.212 122.730 120.500 0.030 0.000 2.449 279 R HA 0.212 4.552 4.340 -0.000 0.000 0.296 279 R C 1.430 177.769 176.300 0.065 0.000 1.047 279 R CA 0.350 56.475 56.100 0.042 0.000 1.018 279 R CB 0.540 30.839 30.300 -0.001 0.000 0.962 279 R HN 0.854 nan 8.270 nan 0.000 0.428 280 A N 3.282 126.152 122.820 0.085 0.000 1.948 280 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 280 A C 1.435 179.042 177.584 0.038 0.000 1.177 280 A CA 2.096 54.171 52.037 0.063 0.000 0.636 280 A CB -0.347 18.694 19.000 0.068 0.000 0.815 280 A HN 0.881 nan 8.150 nan 0.000 0.449 281 D N -1.961 118.457 120.400 0.030 0.000 2.340 281 D HA -0.013 4.627 4.640 -0.000 0.000 0.220 281 D C 0.505 176.811 176.300 0.011 0.000 1.039 281 D CA 0.496 54.506 54.000 0.017 0.000 0.866 281 D CB -0.212 40.594 40.800 0.011 0.000 0.913 281 D HN 0.375 nan 8.370 nan 0.000 0.523 282 K N -1.954 118.454 120.400 0.014 0.000 3.274 282 K HA -0.212 4.108 4.320 -0.000 0.000 0.300 282 K C 0.340 176.941 176.600 0.002 0.000 1.230 282 K CA 1.147 57.440 56.287 0.009 0.000 0.884 282 K CB -2.809 29.697 32.500 0.009 0.000 1.242 282 K HN 0.649 nan 8.250 nan 0.000 0.467 283 Q N 1.074 120.873 119.800 -0.001 0.000 2.307 283 Q HA 0.383 4.723 4.340 -0.000 0.000 0.259 283 Q C -2.406 173.589 176.000 -0.009 0.000 0.998 283 Q CA -1.677 54.123 55.803 -0.006 0.000 0.923 283 Q CB -0.129 28.604 28.738 -0.007 0.000 1.196 283 Q HN 0.024 nan 8.270 nan 0.000 0.416 284 P HA 0.321 nan 4.420 nan 0.000 0.269 284 P C -0.396 176.898 177.300 -0.010 0.000 1.209 284 P CA 0.131 63.226 63.100 -0.009 0.000 0.776 284 P CB 0.809 32.505 31.700 -0.007 0.000 0.876 285 A N 2.936 125.750 122.820 -0.010 0.000 2.540 285 A HA 0.157 4.477 4.320 -0.000 0.000 0.239 285 A C 0.111 177.694 177.584 -0.002 0.000 1.061 285 A CA -0.075 51.958 52.037 -0.007 0.000 0.758 285 A CB -0.336 18.664 19.000 0.000 0.000 0.991 285 A HN 0.401 nan 8.150 nan 0.000 0.502 286 V N 4.290 124.203 119.914 -0.002 0.000 2.408 286 V HA 0.168 4.288 4.120 -0.000 0.000 0.267 286 V C 0.188 176.287 176.094 0.008 0.000 1.047 286 V CA -0.278 62.022 62.300 0.000 0.000 0.937 286 V CB 1.127 32.948 31.823 -0.004 0.000 0.999 286 V HN 0.576 nan 8.190 nan 0.000 0.472 287 V N 5.902 125.822 119.914 0.010 0.000 2.389 287 V HA 0.494 4.613 4.120 -0.000 0.000 0.264 287 V C 0.836 176.937 176.094 0.011 0.000 1.049 287 V CA -0.363 61.952 62.300 0.024 0.000 0.932 287 V CB 0.956 32.797 31.823 0.031 0.000 1.011 287 V HN 0.984 nan 8.190 nan 0.000 0.475 288 A N 8.028 130.859 122.820 0.018 0.000 2.386 288 A HA 0.576 4.896 4.320 -0.000 0.000 0.246 288 A C -2.212 175.336 177.584 -0.059 0.000 1.089 288 A CA -1.157 50.870 52.037 -0.017 0.000 0.790 288 A CB -0.302 18.702 19.000 0.007 0.000 1.042 288 A HN 0.680 nan 8.150 nan 0.000 0.497 289 P HA 0.202 nan 4.420 nan 0.000 0.265 289 P C -0.279 176.819 177.300 -0.337 0.000 1.187 289 P CA 0.930 63.803 63.100 -0.379 0.000 0.766 289 P CB -0.019 31.258 31.700 -0.706 0.000 0.820 290 H N -1.205 117.862 119.070 -0.006 0.000 3.642 290 H HA -0.169 4.386 4.556 -0.000 0.000 0.185 290 H C 0.621 175.930 175.328 -0.031 0.000 0.992 290 H CA 1.154 57.177 56.048 -0.042 0.000 1.216 290 H CB -2.257 27.466 29.762 -0.065 0.000 1.055 290 H HN 0.570 nan 8.280 nan 0.000 0.351 291 T N -2.017 112.625 114.554 0.147 0.000 3.091 291 T HA 0.236 4.585 4.350 -0.000 0.000 0.277 291 T C 0.864 175.779 174.700 0.359 0.000 0.996 291 T CA 0.166 62.438 62.100 0.287 0.000 0.897 291 T CB 0.417 69.445 68.868 0.266 0.000 1.109 291 T HN 0.432 nan 8.240 nan 0.000 0.534 292 S N 1.110 116.945 115.700 0.226 0.000 2.589 292 S HA 0.179 4.649 4.470 -0.000 0.000 0.265 292 S C 0.637 175.397 174.600 0.267 0.000 1.342 292 S CA -0.287 58.024 58.200 0.185 0.000 1.005 292 S CB 0.633 63.896 63.200 0.104 0.000 0.909 292 S HN 0.104 nan 8.310 nan 0.000 0.555 293 D N 1.565 122.058 120.400 0.155 0.000 2.158 293 D HA -0.066 4.574 4.640 -0.000 0.000 0.197 293 D C 2.160 178.563 176.300 0.172 0.000 0.995 293 D CA 1.865 55.944 54.000 0.133 0.000 0.846 293 D CB -0.762 40.066 40.800 0.047 0.000 0.941 293 D HN 0.711 nan 8.370 nan 0.000 0.456 294 A N 0.731 123.629 122.820 0.130 0.000 1.877 294 A HA -0.021 4.298 4.320 -0.000 0.000 0.216 294 A C 2.304 179.958 177.584 0.116 0.000 1.186 294 A CA 2.164 54.264 52.037 0.105 0.000 0.620 294 A CB -0.811 18.231 19.000 0.069 0.000 0.822 294 A HN 0.234 nan 8.150 nan 0.000 0.443 295 A N -1.183 121.711 122.820 0.123 0.000 1.902 295 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 295 A C 1.971 179.576 177.584 0.035 0.000 1.181 295 A CA 1.537 53.609 52.037 0.058 0.000 0.623 295 A CB -0.792 18.228 19.000 0.034 0.000 0.818 295 A HN 0.459 nan 8.150 nan 0.000 0.443 296 F N 0.155 120.139 119.950 0.057 0.000 2.161 296 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 296 F C 2.753 178.605 175.800 0.086 0.000 1.089 296 F CA 1.278 59.316 58.000 0.064 0.000 1.282 296 F CB -0.289 38.735 39.000 0.041 0.000 1.010 296 F HN 0.271 nan 8.300 nan 0.000 0.485 297 A N -1.062 121.904 122.820 0.244 0.000 1.929 297 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 297 A C 2.341 180.029 177.584 0.174 0.000 1.176 297 A CA 1.717 53.867 52.037 0.189 0.000 0.628 297 A CB -0.959 18.120 19.000 0.133 0.000 0.816 297 A HN 0.286 nan 8.150 nan 0.000 0.444 298 S N 0.149 115.924 115.700 0.126 0.000 2.356 298 S HA -0.083 4.387 4.470 -0.000 0.000 0.223 298 S C 2.310 176.992 174.600 0.136 0.000 1.032 298 S CA 1.282 59.543 58.200 0.102 0.000 1.005 298 S CB -0.464 62.762 63.200 0.044 0.000 0.867 298 S HN 0.786 nan 8.310 nan 0.000 0.449 299 A N 0.999 123.888 122.820 0.115 0.000 1.898 299 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 299 A C 1.892 179.623 177.584 0.246 0.000 1.181 299 A CA 2.018 54.145 52.037 0.151 0.000 0.620 299 A CB -0.981 18.038 19.000 0.031 0.000 0.819 299 A HN 0.602 nan 8.150 nan 0.000 0.442 300 H N -0.034 119.117 119.070 0.136 0.000 2.353 300 H HA 0.020 4.575 4.556 -0.000 0.000 0.300 300 H C 2.167 177.559 175.328 0.107 0.000 1.090 300 H CA 1.874 57.993 56.048 0.119 0.000 1.327 300 H CB -0.194 29.635 29.762 0.112 0.000 1.383 300 H HN 0.400 nan 8.280 nan 0.000 0.508 301 A N -0.285 122.631 122.820 0.159 0.000 1.930 301 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 301 A C 2.280 179.921 177.584 0.095 0.000 1.175 301 A CA 1.332 53.423 52.037 0.089 0.000 0.627 301 A CB -1.298 17.777 19.000 0.125 0.000 0.815 301 A HN 0.738 nan 8.150 nan 0.000 0.443 302 W N 0.789 122.070 121.300 -0.032 0.000 2.355 302 W HA -0.176 4.484 4.660 -0.000 0.000 0.309 302 W C 1.987 178.468 176.519 -0.064 0.000 1.206 302 W CA 2.256 59.577 57.345 -0.040 0.000 1.284 302 W CB -0.497 28.944 29.460 -0.031 0.000 1.145 302 W HN 0.096 nan 8.180 nan 0.000 0.502 303 V N 0.779 120.634 119.914 -0.098 0.000 2.407 303 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 303 V C 1.986 177.894 176.094 -0.310 0.000 1.055 303 V CA 2.402 64.516 62.300 -0.309 0.000 1.049 303 V CB -1.169 30.562 31.823 -0.152 0.000 0.662 303 V HN 0.119 nan 8.190 nan 0.000 0.455 304 D N 0.575 120.811 120.400 -0.274 0.000 2.149 304 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 304 D C 2.370 178.561 176.300 -0.182 0.000 0.990 304 D CA 1.680 55.539 54.000 -0.235 0.000 0.839 304 D CB -0.118 40.552 40.800 -0.216 0.000 0.948 304 D HN 0.566 nan 8.370 nan 0.000 0.460 305 S N -0.495 115.097 115.700 -0.179 0.000 2.382 305 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 305 S C 2.279 176.755 174.600 -0.206 0.000 1.027 305 S CA 0.838 58.946 58.200 -0.153 0.000 0.991 305 S CB -0.678 62.459 63.200 -0.106 0.000 0.823 305 S HN 0.364 nan 8.310 nan 0.000 0.469 306 I N 1.481 121.853 120.570 -0.329 0.000 2.202 306 I HA -0.128 4.042 4.170 -0.000 0.000 0.242 306 I C 2.493 178.484 176.117 -0.210 0.000 1.091 306 I CA 1.174 62.283 61.300 -0.318 0.000 1.368 306 I CB -0.433 37.282 38.000 -0.475 0.000 1.058 306 I HN 0.265 nan 8.210 nan 0.000 0.410 307 L N 0.338 121.442 121.223 -0.199 0.000 2.017 307 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 307 L C 2.377 179.184 176.870 -0.106 0.000 1.073 307 L CA 1.661 56.417 54.840 -0.139 0.000 0.745 307 L CB -0.533 41.448 42.059 -0.130 0.000 0.894 307 L HN 0.179 nan 8.230 nan 0.000 0.432 308 K N -0.304 120.033 120.400 -0.104 0.000 2.314 308 K HA 0.095 4.415 4.320 -0.000 0.000 0.198 308 K C 1.156 177.717 176.600 -0.065 0.000 1.045 308 K CA 0.189 56.432 56.287 -0.073 0.000 0.988 308 K CB 0.146 32.608 32.500 -0.064 0.000 0.783 308 K HN 0.289 nan 8.250 nan 0.000 0.484 309 G N 0.000 108.753 108.800 -0.079 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 45.062 45.100 -0.063 0.000 0.502 309 G HN 0.000 nan 8.290 nan 0.000 0.925