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 3aea_1_A DATA FIRST_RESID 10 DATA SEQUENCE STQYPVVDHE FDAVVVGAGG AGLRAAFGLS EAGFNTACVT KLFPTRSHTV DATA SEQUENCE AAQGGINAAL GNMEEDNWRW HFYDTVKGSD WLGDQDAIHY MTEQAPASVV DATA SEQUENCE ELENYGMPFS RTEDGKIYQR AFGGQSLKFG KGGQAHRCCC VADRTGHSLL DATA SEQUENCE HTLYGRSLRY DTSYFVEYFA LDLLMENGEC RGVIALCIED GSIHRIRARN DATA SEQUENCE TVVATGGYGR TYFSCTSAHT STGDGTAMVT RAGLPCQDLE FVQFHPTGIY DATA SEQUENCE GAGCLITEGC RGEGGILINS QGERFMERYA PVAKDLASRD VVSRSMTLEI DATA SEQUENCE REGRGCGPEK DHVYLQLHHL PPEQLAVRLP GISETAMIFA GVDVTKEPIP DATA SEQUENCE VLPTVHYNMG GIPTNYKGQV LRHVNGQDQV VPGLYACGEA ACASVHGANR DATA SEQUENCE LGANSLLDLV VFGRACALSI AESCRPGDKV PSIKPNAGEE SVMNLDKLRF DATA SEQUENCE ANGTIRTSEL RLSMQKSMQS HAAVFRVGSV LQEGCEKILR LYGDLQHLKT DATA SEQUENCE FDRGMVWNTD LVETLELQNL MLCALQTIYG AEARKESRGA HAREDFKERV DATA SEQUENCE DEYDYSKPIQ GQQKKPFQEH WRKHTLSYVD VKTGKVSLEY RPVIDKTLNE DATA SEQUENCE ADCATVPPAI RSY 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.651 174.600 0.084 0.000 1.055 10 S CA 0.000 58.284 58.200 0.141 0.000 1.107 10 S CB 0.000 63.286 63.200 0.143 0.000 0.593 11 T N 0.297 114.885 114.554 0.057 0.000 7.578 11 T HA -0.290 4.056 4.350 -0.007 0.000 0.299 11 T C 0.995 175.674 174.700 -0.035 0.000 2.097 11 T CA 2.208 64.315 62.100 0.011 0.000 3.248 11 T CB -0.911 67.955 68.868 -0.004 0.000 2.014 11 T HN 0.578 nan 8.240 nan 0.000 1.198 12 Q N -0.546 119.211 119.800 -0.073 0.000 2.422 12 Q HA 0.309 4.645 4.340 -0.007 0.000 0.255 12 Q C -0.262 175.515 176.000 -0.372 0.000 0.864 12 Q CA 0.452 56.089 55.803 -0.276 0.000 0.968 12 Q CB 0.712 29.192 28.738 -0.429 0.000 1.130 12 Q HN 0.690 nan 8.270 nan 0.000 0.556 13 Y N 2.370 122.678 120.300 0.013 0.000 2.331 13 Y HA 0.481 5.027 4.550 -0.007 0.000 0.338 13 Y C -2.008 173.882 175.900 -0.017 0.000 0.976 13 Y CA -2.750 55.348 58.100 -0.002 0.000 1.137 13 Y CB 1.095 39.552 38.460 -0.005 0.000 1.172 13 Y HN 0.109 nan 8.280 nan 0.000 0.478 14 P HA 0.130 nan 4.420 nan 0.000 0.282 14 P C -0.813 176.488 177.300 0.002 0.000 1.274 14 P CA -0.260 62.865 63.100 0.041 0.000 0.770 14 P CB 1.158 32.873 31.700 0.026 0.000 0.867 15 V N 2.124 122.038 119.914 -0.000 0.000 2.350 15 V HA 0.402 4.518 4.120 -0.007 0.000 0.276 15 V C 0.003 176.079 176.094 -0.030 0.000 1.028 15 V CA -0.754 61.528 62.300 -0.031 0.000 0.860 15 V CB 1.421 33.243 31.823 -0.001 0.000 0.990 15 V HN 0.220 nan 8.190 nan 0.000 0.453 16 V N 4.299 124.183 119.914 -0.050 0.000 2.313 16 V HA 0.370 4.486 4.120 -0.007 0.000 0.278 16 V C -0.372 175.695 176.094 -0.046 0.000 1.017 16 V CA -0.257 62.041 62.300 -0.003 0.000 0.823 16 V CB 1.036 32.940 31.823 0.134 0.000 1.010 16 V HN 0.948 nan 8.190 nan 0.000 0.443 17 D N 3.389 123.736 120.400 -0.087 0.000 2.308 17 D HA 0.353 4.989 4.640 -0.007 0.000 0.251 17 D C -0.043 176.152 176.300 -0.174 0.000 1.127 17 D CA 0.146 54.113 54.000 -0.054 0.000 0.876 17 D CB 0.472 41.268 40.800 -0.007 0.000 1.176 17 D HN 0.508 nan 8.370 nan 0.000 0.446 18 H N 1.292 120.452 119.070 0.150 0.000 2.492 18 H HA 0.353 4.905 4.556 -0.007 0.000 0.345 18 H C -0.563 174.830 175.328 0.110 0.000 1.136 18 H CA -0.520 55.633 56.048 0.174 0.000 1.202 18 H CB 1.752 31.749 29.762 0.391 0.000 1.524 18 H HN 0.425 nan 8.280 nan 0.000 0.506 19 E N 3.029 123.243 120.200 0.023 0.000 2.145 19 E HA 0.344 4.689 4.350 -0.007 0.000 0.262 19 E C -1.368 175.059 176.600 -0.288 0.000 0.883 19 E CA -0.362 56.009 56.400 -0.049 0.000 0.748 19 E CB 0.744 30.402 29.700 -0.069 0.000 1.140 19 E HN 0.296 nan 8.360 nan 0.000 0.417 20 F N 1.380 121.374 119.950 0.074 0.000 2.664 20 F HA 0.279 4.802 4.527 -0.007 0.000 0.329 20 F C 1.131 176.969 175.800 0.064 0.000 1.090 20 F CA -0.758 57.283 58.000 0.067 0.000 0.978 20 F CB 1.484 40.515 39.000 0.053 0.000 1.378 20 F HN 0.370 nan 8.300 nan 0.000 0.495 21 D N 0.386 120.972 120.400 0.310 0.000 2.183 21 D HA 0.231 4.867 4.640 -0.007 0.000 0.205 21 D C -0.017 176.387 176.300 0.175 0.000 0.962 21 D CA 1.029 55.182 54.000 0.255 0.000 0.849 21 D CB 0.351 41.378 40.800 0.378 0.000 0.978 21 D HN 0.404 nan 8.370 nan 0.000 0.488 22 A N -0.056 122.840 122.820 0.127 0.000 2.520 22 A HA 0.559 4.874 4.320 -0.007 0.000 0.298 22 A C -1.283 176.250 177.584 -0.086 0.000 1.051 22 A CA -0.536 51.482 52.037 -0.032 0.000 0.690 22 A CB 1.871 20.762 19.000 -0.182 0.000 1.281 22 A HN -0.119 nan 8.150 nan 0.000 0.402 23 V N 2.322 122.163 119.914 -0.121 0.000 2.444 23 V HA 0.461 4.577 4.120 -0.007 0.000 0.294 23 V C -0.455 175.531 176.094 -0.180 0.000 1.022 23 V CA -0.552 61.631 62.300 -0.196 0.000 0.850 23 V CB 1.581 33.292 31.823 -0.187 0.000 0.992 23 V HN 0.685 nan 8.190 nan 0.000 0.426 24 V N 5.845 125.633 119.914 -0.211 0.000 2.350 24 V HA 0.335 4.451 4.120 -0.007 0.000 0.276 24 V C 0.036 176.029 176.094 -0.169 0.000 1.028 24 V CA -0.580 61.616 62.300 -0.174 0.000 0.860 24 V CB 1.723 33.440 31.823 -0.177 0.000 0.990 24 V HN 0.611 nan 8.190 nan 0.000 0.453 25 V N 4.916 124.749 119.914 -0.135 0.000 2.339 25 V HA 0.832 4.948 4.120 -0.007 0.000 0.261 25 V C 0.703 176.737 176.094 -0.101 0.000 1.058 25 V CA 0.438 62.660 62.300 -0.130 0.000 0.897 25 V CB 0.274 32.019 31.823 -0.131 0.000 1.052 25 V HN 1.200 nan 8.190 nan 0.000 0.480 26 G N 3.751 112.499 108.800 -0.087 0.000 2.351 26 G HA2 0.457 4.413 3.960 -0.007 0.000 0.472 26 G HA3 0.457 4.413 3.960 -0.007 0.000 0.472 26 G C -0.424 174.461 174.900 -0.025 0.000 1.570 26 G CA -0.161 44.908 45.100 -0.052 0.000 0.921 26 G HN 1.114 nan 8.290 nan 0.000 0.674 27 A N 0.727 123.549 122.820 0.003 0.000 2.643 27 A HA 0.788 5.104 4.320 -0.007 0.000 0.295 27 A C 1.269 178.873 177.584 0.033 0.000 1.065 27 A CA 1.151 53.210 52.037 0.036 0.000 0.986 27 A CB -0.126 18.898 19.000 0.039 0.000 1.212 27 A HN 2.008 nan 8.150 nan 0.000 0.516 28 G N -0.335 108.490 108.800 0.041 0.000 2.624 28 G HA2 0.398 4.354 3.960 -0.007 0.000 0.217 28 G HA3 0.398 4.354 3.960 -0.007 0.000 0.217 28 G C 1.139 176.089 174.900 0.083 0.000 1.506 28 G CA 0.346 45.481 45.100 0.058 0.000 1.072 28 G HN 0.512 nan 8.290 nan 0.000 0.568 29 G N -0.097 108.763 108.800 0.100 0.000 2.454 29 G HA2 0.116 4.072 3.960 -0.007 0.000 0.214 29 G HA3 0.116 4.072 3.960 -0.007 0.000 0.214 29 G C 2.062 177.037 174.900 0.125 0.000 1.217 29 G CA 1.948 47.123 45.100 0.124 0.000 0.799 29 G HN 0.895 nan 8.290 nan 0.000 0.538 30 A N 0.916 123.804 122.820 0.113 0.000 1.883 30 A HA 0.087 4.403 4.320 -0.007 0.000 0.217 30 A C 2.721 180.337 177.584 0.053 0.000 1.186 30 A CA 2.341 54.436 52.037 0.096 0.000 0.624 30 A CB -1.279 17.785 19.000 0.107 0.000 0.822 30 A HN 0.623 nan 8.150 nan 0.000 0.444 31 G N -0.384 108.443 108.800 0.045 0.000 2.476 31 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.218 31 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.218 31 G C 1.409 176.326 174.900 0.028 0.000 1.164 31 G CA 1.337 46.445 45.100 0.014 0.000 0.768 31 G HN 0.348 nan 8.290 nan 0.000 0.560 32 L N 0.344 121.629 121.223 0.103 0.000 2.005 32 L HA 0.113 4.449 4.340 -0.007 0.000 0.207 32 L C 2.785 179.787 176.870 0.219 0.000 1.072 32 L CA 1.577 56.543 54.840 0.211 0.000 0.744 32 L CB -0.992 41.228 42.059 0.269 0.000 0.895 32 L HN 0.194 nan 8.230 nan 0.000 0.433 33 R N 0.077 120.663 120.500 0.144 0.000 2.091 33 R HA -0.139 4.197 4.340 -0.007 0.000 0.238 33 R C 2.131 178.204 176.300 -0.379 0.000 1.136 33 R CA 1.776 57.828 56.100 -0.081 0.000 0.959 33 R CB -0.720 29.608 30.300 0.046 0.000 0.856 33 R HN 0.346 nan 8.270 nan 0.000 0.437 34 A N 0.041 122.744 122.820 -0.195 0.000 1.930 34 A HA 0.016 4.332 4.320 -0.007 0.000 0.217 34 A C 2.344 179.764 177.584 -0.272 0.000 1.175 34 A CA 1.648 53.546 52.037 -0.231 0.000 0.627 34 A CB -1.032 17.878 19.000 -0.150 0.000 0.815 34 A HN 0.500 nan 8.150 nan 0.000 0.443 35 A N 0.233 122.940 122.820 -0.189 0.000 1.834 35 A HA -0.021 4.295 4.320 -0.007 0.000 0.216 35 A C 2.037 179.540 177.584 -0.136 0.000 1.203 35 A CA 1.798 53.741 52.037 -0.156 0.000 0.621 35 A CB -1.131 17.803 19.000 -0.110 0.000 0.841 35 A HN 1.114 nan 8.150 nan 0.000 0.446 36 F N 0.343 120.240 119.950 -0.088 0.000 2.407 36 F HA 0.196 4.719 4.527 -0.007 0.000 0.299 36 F C 1.983 177.624 175.800 -0.267 0.000 1.097 36 F CA 0.740 58.670 58.000 -0.117 0.000 1.422 36 F CB -1.094 37.921 39.000 0.025 0.000 1.067 36 F HN 0.132 nan 8.300 nan 0.000 0.539 37 G N 1.729 109.969 108.800 -0.933 0.000 2.442 37 G HA2 -0.194 3.761 3.960 -0.007 0.000 0.219 37 G HA3 -0.194 3.761 3.960 -0.007 0.000 0.219 37 G C 1.692 176.382 174.900 -0.350 0.000 1.141 37 G CA 1.250 45.952 45.100 -0.662 0.000 0.763 37 G HN 0.484 nan 8.290 nan 0.000 0.554 38 L N 0.537 121.586 121.223 -0.290 0.000 2.072 38 L HA -0.022 4.314 4.340 -0.007 0.000 0.205 38 L C 3.180 180.053 176.870 0.005 0.000 1.079 38 L CA 1.066 55.810 54.840 -0.160 0.000 0.752 38 L CB -0.247 41.666 42.059 -0.243 0.000 0.906 38 L HN 0.151 nan 8.230 nan 0.000 0.436 39 S N -0.609 115.044 115.700 -0.079 0.000 2.368 39 S HA -0.237 4.229 4.470 -0.007 0.000 0.225 39 S C 1.874 176.366 174.600 -0.180 0.000 1.030 39 S CA 1.342 59.514 58.200 -0.047 0.000 0.999 39 S CB -0.206 63.000 63.200 0.010 0.000 0.844 39 S HN 0.417 nan 8.310 nan 0.000 0.459 40 E N 1.173 121.089 120.200 -0.474 0.000 2.110 40 E HA -0.116 4.230 4.350 -0.007 0.000 0.193 40 E C 1.970 178.489 176.600 -0.134 0.000 0.988 40 E CA 0.933 57.036 56.400 -0.495 0.000 0.804 40 E CB -0.186 29.174 29.700 -0.568 0.000 0.745 40 E HN 0.500 nan 8.360 nan 0.000 0.458 41 A N -0.162 122.624 122.820 -0.056 0.000 2.119 41 A HA 0.102 4.418 4.320 -0.007 0.000 0.217 41 A C 1.773 179.379 177.584 0.036 0.000 1.153 41 A CA 1.308 53.379 52.037 0.057 0.000 0.692 41 A CB -0.233 18.875 19.000 0.179 0.000 0.799 41 A HN 0.497 nan 8.150 nan 0.000 0.458 42 G N -2.920 105.890 108.800 0.016 0.000 2.192 42 G HA2 -0.143 3.813 3.960 -0.007 0.000 0.193 42 G HA3 -0.143 3.813 3.960 -0.007 0.000 0.193 42 G C -0.077 174.739 174.900 -0.139 0.000 0.999 42 G CA -0.239 44.812 45.100 -0.083 0.000 0.659 42 G HN 0.246 nan 8.290 nan 0.000 0.503 43 F N 1.644 121.572 119.950 -0.036 0.000 2.412 43 F HA 0.363 4.886 4.527 -0.007 0.000 0.348 43 F C 1.056 176.869 175.800 0.021 0.000 1.102 43 F CA -0.552 57.438 58.000 -0.016 0.000 1.196 43 F CB 0.904 39.878 39.000 -0.044 0.000 1.144 43 F HN 0.084 nan 8.300 nan 0.000 0.541 44 N N 2.478 121.313 118.700 0.225 0.000 2.406 44 N HA 0.043 4.779 4.740 -0.007 0.000 0.269 44 N C -1.110 174.599 175.510 0.331 0.000 1.210 44 N CA -0.089 53.107 53.050 0.243 0.000 0.966 44 N CB 0.224 38.825 38.487 0.190 0.000 1.293 44 N HN 0.571 nan 8.380 nan 0.000 0.491 45 T N 1.819 116.504 114.554 0.219 0.000 2.824 45 T HA 0.560 4.906 4.350 -0.007 0.000 0.280 45 T C -0.218 174.382 174.700 -0.166 0.000 0.995 45 T CA -0.687 61.436 62.100 0.039 0.000 1.009 45 T CB 1.757 70.602 68.868 -0.037 0.000 0.955 45 T HN 0.504 nan 8.240 nan 0.000 0.452 46 A N 1.143 123.672 122.820 -0.485 0.000 2.340 46 A HA 0.689 5.005 4.320 -0.007 0.000 0.331 46 A C -0.298 177.006 177.584 -0.466 0.000 1.140 46 A CA -0.744 50.858 52.037 -0.724 0.000 0.801 46 A CB 0.927 19.064 19.000 -1.439 0.000 1.234 46 A HN 0.965 nan 8.150 nan 0.000 0.469 47 C N 3.145 122.192 119.300 -0.422 0.000 2.356 47 C HA 0.618 5.074 4.460 -0.007 0.000 0.324 47 C C -0.614 174.244 174.990 -0.221 0.000 1.167 47 C CA -0.330 58.446 59.018 -0.403 0.000 1.420 47 C CB -0.645 26.664 27.740 -0.719 0.000 2.036 47 C HN 0.661 nan 8.230 nan 0.000 0.435 48 V N 5.979 125.772 119.914 -0.202 0.000 2.383 48 V HA 0.641 4.756 4.120 -0.007 0.000 0.275 48 V C 0.522 176.578 176.094 -0.063 0.000 1.036 48 V CA 0.205 62.420 62.300 -0.141 0.000 0.889 48 V CB 1.420 33.100 31.823 -0.238 0.000 0.985 48 V HN 0.921 nan 8.190 nan 0.000 0.459 49 T N 3.689 118.262 114.554 0.032 0.000 2.952 49 T HA 0.361 4.707 4.350 -0.007 0.000 0.305 49 T C 0.628 175.389 174.700 0.102 0.000 1.064 49 T CA -0.604 61.520 62.100 0.041 0.000 1.008 49 T CB 1.635 70.534 68.868 0.051 0.000 1.078 49 T HN 0.825 nan 8.240 nan 0.000 0.459 50 K N 3.790 124.222 120.400 0.054 0.000 2.365 50 K HA 0.300 4.615 4.320 -0.007 0.000 0.197 50 K C 0.448 177.121 176.600 0.122 0.000 1.042 50 K CA 0.277 56.619 56.287 0.093 0.000 0.987 50 K CB 0.128 32.674 32.500 0.076 0.000 0.779 50 K HN 0.431 nan 8.250 nan 0.000 0.484 51 L N 0.579 121.874 121.223 0.120 0.000 2.304 51 L HA 0.397 4.733 4.340 -0.007 0.000 0.268 51 L C -0.263 176.715 176.870 0.179 0.000 1.010 51 L CA -1.576 53.361 54.840 0.162 0.000 0.813 51 L CB 0.839 42.978 42.059 0.134 0.000 1.315 51 L HN -0.075 nan 8.230 nan 0.000 0.445 52 F N 2.246 122.234 119.950 0.062 0.000 2.484 52 F HA 0.198 4.721 4.527 -0.007 0.000 0.360 52 F C -1.522 174.227 175.800 -0.085 0.000 1.101 52 F CA -1.444 56.550 58.000 -0.010 0.000 1.251 52 F CB 0.861 39.837 39.000 -0.040 0.000 1.132 52 F HN 0.266 nan 8.300 nan 0.000 0.570 53 P HA -0.206 nan 4.420 nan 0.000 0.218 53 P C 1.453 178.462 177.300 -0.485 0.000 1.150 53 P CA 2.079 64.812 63.100 -0.612 0.000 0.841 53 P CB 0.018 31.220 31.700 -0.830 0.000 0.784 54 T N -1.033 113.193 114.554 -0.547 0.000 2.951 54 T HA -0.044 4.302 4.350 -0.007 0.000 0.268 54 T C 1.523 176.226 174.700 0.006 0.000 1.073 54 T CA 0.792 62.740 62.100 -0.253 0.000 1.134 54 T CB -0.281 68.473 68.868 -0.189 0.000 0.884 54 T HN 0.063 nan 8.240 nan 0.000 0.479 55 R N 1.717 122.277 120.500 0.100 0.000 2.276 55 R HA 0.212 4.548 4.340 -0.007 0.000 0.203 55 R C 0.981 177.340 176.300 0.099 0.000 1.017 55 R CA -0.002 56.174 56.100 0.127 0.000 1.010 55 R CB -0.744 29.658 30.300 0.170 0.000 0.900 55 R HN 0.239 nan 8.270 nan 0.000 0.469 56 S N 1.521 117.254 115.700 0.056 0.000 2.558 56 S HA -0.085 4.381 4.470 -0.007 0.000 0.291 56 S C 1.149 175.820 174.600 0.118 0.000 1.306 56 S CA -0.115 58.128 58.200 0.072 0.000 1.056 56 S CB 0.528 63.748 63.200 0.035 0.000 0.836 56 S HN 0.385 nan 8.310 nan 0.000 0.504 57 H N 3.150 122.232 119.070 0.019 0.000 2.400 57 H HA -0.139 4.413 4.556 -0.007 0.000 0.295 57 H C 1.930 177.278 175.328 0.033 0.000 1.118 57 H CA 2.457 58.513 56.048 0.013 0.000 1.256 57 H CB -0.551 29.201 29.762 -0.017 0.000 1.365 57 H HN 0.662 nan 8.280 nan 0.000 0.502 58 T N -0.659 113.953 114.554 0.096 0.000 2.822 58 T HA -0.174 4.172 4.350 -0.007 0.000 0.270 58 T C 2.223 176.924 174.700 0.002 0.000 1.064 58 T CA 1.048 63.183 62.100 0.059 0.000 1.131 58 T CB -0.643 68.276 68.868 0.085 0.000 0.858 58 T HN 0.242 nan 8.240 nan 0.000 0.483 59 V N 1.458 121.382 119.914 0.017 0.000 2.469 59 V HA -0.161 3.955 4.120 -0.007 0.000 0.251 59 V C 2.469 178.567 176.094 0.008 0.000 1.064 59 V CA 1.897 64.244 62.300 0.078 0.000 1.066 59 V CB -0.804 31.101 31.823 0.138 0.000 0.667 59 V HN 0.548 nan 8.190 nan 0.000 0.461 60 A N -0.401 122.310 122.820 -0.182 0.000 2.235 60 A HA 0.484 4.800 4.320 -0.007 0.000 0.208 60 A C 1.290 178.769 177.584 -0.175 0.000 1.172 60 A CA 0.722 52.610 52.037 -0.248 0.000 0.786 60 A CB -0.626 18.065 19.000 -0.515 0.000 0.804 60 A HN 0.796 nan 8.150 nan 0.000 0.479 61 A N -0.531 122.224 122.820 -0.108 0.000 2.477 61 A HA 0.436 4.752 4.320 -0.007 0.000 0.246 61 A C 0.732 178.342 177.584 0.043 0.000 1.078 61 A CA 0.089 52.122 52.037 -0.006 0.000 0.770 61 A CB 0.248 19.269 19.000 0.036 0.000 1.011 61 A HN 0.562 nan 8.150 nan 0.000 0.494 62 Q N 1.974 121.820 119.800 0.077 0.000 2.471 62 Q HA 0.102 4.438 4.340 -0.007 0.000 0.259 62 Q C 1.958 178.041 176.000 0.138 0.000 0.850 62 Q CA 0.546 56.404 55.803 0.092 0.000 0.981 62 Q CB 0.362 29.147 28.738 0.078 0.000 1.180 62 Q HN 0.896 nan 8.270 nan 0.000 0.571 63 G N 0.948 109.861 108.800 0.188 0.000 2.705 63 G HA2 0.213 4.169 3.960 -0.007 0.000 0.214 63 G HA3 0.213 4.169 3.960 -0.007 0.000 0.214 63 G C 0.549 175.494 174.900 0.075 0.000 1.321 63 G CA 0.941 46.201 45.100 0.266 0.000 0.826 63 G HN 0.461 nan 8.290 nan 0.000 0.595 64 G N -1.849 106.896 108.800 -0.092 0.000 2.321 64 G HA2 0.386 4.342 3.960 -0.007 0.000 0.296 64 G HA3 0.386 4.342 3.960 -0.007 0.000 0.296 64 G C -1.967 172.873 174.900 -0.100 0.000 1.287 64 G CA -0.320 44.732 45.100 -0.081 0.000 0.846 64 G HN 0.537 nan 8.290 nan 0.000 0.508 65 I N 1.369 121.923 120.570 -0.026 0.000 2.447 65 I HA 0.411 4.577 4.170 -0.007 0.000 0.287 65 I C -1.125 174.952 176.117 -0.066 0.000 1.023 65 I CA -0.944 60.355 61.300 -0.002 0.000 1.083 65 I CB 1.575 39.645 38.000 0.117 0.000 1.245 65 I HN 0.392 nan 8.210 nan 0.000 0.434 66 N N 6.358 125.003 118.700 -0.092 0.000 2.458 66 N HA 0.607 5.343 4.740 -0.007 0.000 0.270 66 N C -0.553 174.837 175.510 -0.199 0.000 1.102 66 N CA -0.051 52.891 53.050 -0.179 0.000 0.967 66 N CB 1.626 40.008 38.487 -0.175 0.000 1.078 66 N HN 0.656 nan 8.380 nan 0.000 0.471 67 A N 0.768 123.437 122.820 -0.252 0.000 2.517 67 A HA 0.673 4.989 4.320 -0.007 0.000 0.297 67 A C -0.523 176.945 177.584 -0.193 0.000 1.050 67 A CA -0.773 51.142 52.037 -0.204 0.000 0.694 67 A CB 0.998 19.901 19.000 -0.161 0.000 1.277 67 A HN 0.537 nan 8.150 nan 0.000 0.400 68 A N 2.279 125.025 122.820 -0.124 0.000 3.117 68 A HA 0.481 4.797 4.320 -0.007 0.000 0.255 68 A C 0.825 178.379 177.584 -0.051 0.000 1.583 68 A CA -0.162 51.840 52.037 -0.058 0.000 1.234 68 A CB -1.084 17.942 19.000 0.043 0.000 1.076 68 A HN 0.844 nan 8.150 nan 0.000 0.653 69 L N 0.183 121.354 121.223 -0.087 0.000 2.217 69 L HA 0.063 4.399 4.340 -0.007 0.000 0.211 69 L C 1.707 178.537 176.870 -0.067 0.000 1.107 69 L CA 0.906 55.694 54.840 -0.087 0.000 0.783 69 L CB -0.268 41.717 42.059 -0.123 0.000 0.919 69 L HN 0.722 nan 8.230 nan 0.000 0.442 70 G N 0.659 109.425 108.800 -0.057 0.000 2.353 70 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.294 70 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.294 70 G C 0.341 175.216 174.900 -0.042 0.000 1.077 70 G CA 0.334 45.413 45.100 -0.036 0.000 1.098 70 G HN 0.319 nan 8.290 nan 0.000 0.511 71 N N -0.534 118.131 118.700 -0.058 0.000 2.388 71 N HA 0.142 4.878 4.740 -0.007 0.000 0.176 71 N C 2.271 177.745 175.510 -0.061 0.000 1.062 71 N CA 0.813 53.827 53.050 -0.059 0.000 0.895 71 N CB -0.027 38.415 38.487 -0.074 0.000 1.018 71 N HN 0.479 nan 8.380 nan 0.000 0.456 72 M N 0.344 119.899 119.600 -0.075 0.000 2.369 72 M HA 0.115 4.591 4.480 -0.007 0.000 0.254 72 M C 0.999 177.250 176.300 -0.081 0.000 1.136 72 M CA 1.077 56.314 55.300 -0.105 0.000 1.190 72 M CB -0.696 31.803 32.600 -0.169 0.000 1.289 72 M HN 0.061 nan 8.290 nan 0.000 0.468 73 E N 1.615 121.790 120.200 -0.043 0.000 2.450 73 E HA 0.310 4.656 4.350 -0.007 0.000 0.248 73 E C -0.897 175.719 176.600 0.028 0.000 0.930 73 E CA -0.573 55.826 56.400 -0.003 0.000 0.854 73 E CB 0.555 30.269 29.700 0.023 0.000 1.355 73 E HN 0.356 nan 8.360 nan 0.000 0.402 74 E N 0.919 121.154 120.200 0.058 0.000 2.229 74 E HA 0.374 4.719 4.350 -0.007 0.000 0.283 74 E C -0.882 175.798 176.600 0.133 0.000 1.030 74 E CA -0.525 55.912 56.400 0.061 0.000 0.836 74 E CB 0.859 30.590 29.700 0.052 0.000 1.068 74 E HN 0.314 nan 8.360 nan 0.000 0.401 75 D N 1.999 122.417 120.400 0.030 0.000 2.490 75 D HA 0.322 4.958 4.640 -0.007 0.000 0.232 75 D C -1.386 174.702 176.300 -0.353 0.000 1.053 75 D CA -0.802 53.202 54.000 0.008 0.000 0.914 75 D CB 1.811 42.644 40.800 0.055 0.000 1.431 75 D HN 0.428 nan 8.370 nan 0.000 0.483 76 N N 1.461 119.719 118.700 -0.736 0.000 2.258 76 N HA 0.174 4.909 4.740 -0.007 0.000 0.299 76 N C 0.921 176.126 175.510 -0.508 0.000 1.047 76 N CA -0.860 51.630 53.050 -0.935 0.000 0.814 76 N CB 1.005 38.353 38.487 -1.899 0.000 1.413 76 N HN 0.585 nan 8.380 nan 0.000 0.478 77 W N 3.596 124.722 121.300 -0.289 0.000 2.465 77 W HA 0.019 4.696 4.660 0.028 0.000 0.268 77 W C 0.553 177.058 176.519 -0.023 0.000 1.242 77 W CA 0.075 57.369 57.345 -0.086 0.000 1.248 77 W CB -0.281 29.137 29.460 -0.070 0.000 1.118 77 W HN 0.459 nan 8.180 nan 0.000 0.587 78 R N -0.339 119.694 120.500 -0.779 0.000 2.148 78 R HA -0.102 4.234 4.340 -0.007 0.000 0.223 78 R C 2.034 178.309 176.300 -0.041 0.000 1.088 78 R CA 1.809 57.577 56.100 -0.553 0.000 0.985 78 R CB -0.574 29.275 30.300 -0.751 0.000 0.880 78 R HN 0.102 nan 8.270 nan 0.000 0.451 79 W N -0.062 121.025 121.300 -0.356 0.000 2.436 79 W HA -0.049 4.664 4.660 0.088 0.000 0.284 79 W C 1.998 178.547 176.519 0.051 0.000 1.225 79 W CA 0.510 57.626 57.345 -0.380 0.000 1.271 79 W CB -1.069 28.133 29.460 -0.430 0.000 1.114 79 W HN 0.317 nan 8.180 nan 0.000 0.559 80 H N -1.102 118.107 119.070 0.232 0.000 2.428 80 H HA -0.170 4.378 4.556 -0.013 0.000 0.296 80 H C 2.132 177.604 175.328 0.240 0.000 1.062 80 H CA 1.413 57.589 56.048 0.213 0.000 1.350 80 H CB -0.390 29.483 29.762 0.184 0.000 1.403 80 H HN 0.051 nan 8.280 nan 0.000 0.533 81 F N 0.897 120.904 119.950 0.096 0.000 2.095 81 F HA -0.296 4.220 4.527 -0.018 0.000 0.298 81 F C 2.384 178.235 175.800 0.084 0.000 1.104 81 F CA 1.866 59.898 58.000 0.053 0.000 1.232 81 F CB -0.870 38.206 39.000 0.127 0.000 0.987 81 F HN 0.159 nan 8.300 nan 0.000 0.475 82 Y N 1.406 121.836 120.300 0.217 0.000 2.181 82 Y HA -0.243 4.336 4.550 0.049 0.000 0.288 82 Y C 2.204 178.073 175.900 -0.052 0.000 1.146 82 Y CA 2.140 60.325 58.100 0.142 0.000 1.164 82 Y CB -0.709 38.038 38.460 0.479 0.000 0.982 82 Y HN 0.111 nan 8.280 nan 0.000 0.515 83 D N -0.910 119.536 120.400 0.077 0.000 2.144 83 D HA -0.143 4.493 4.640 -0.007 0.000 0.199 83 D C 2.072 178.266 176.300 -0.176 0.000 0.984 83 D CA 1.886 55.888 54.000 0.004 0.000 0.834 83 D CB -0.419 40.485 40.800 0.173 0.000 0.955 83 D HN 0.394 nan 8.370 nan 0.000 0.465 84 T N 0.486 114.880 114.554 -0.267 0.000 2.770 84 T HA -0.088 4.258 4.350 -0.007 0.000 0.263 84 T C 2.108 176.544 174.700 -0.441 0.000 1.039 84 T CA 0.658 62.568 62.100 -0.316 0.000 1.142 84 T CB -0.378 68.269 68.868 -0.368 0.000 0.868 84 T HN -0.009 nan 8.240 nan 0.000 0.435 85 V N 1.360 120.886 119.914 -0.647 0.000 2.427 85 V HA -0.064 4.052 4.120 -0.007 0.000 0.248 85 V C 2.462 177.877 176.094 -1.132 0.000 1.051 85 V CA 1.772 63.581 62.300 -0.819 0.000 1.048 85 V CB -0.423 30.862 31.823 -0.895 0.000 0.666 85 V HN 0.378 nan 8.190 nan 0.000 0.456 86 K N -0.253 119.491 120.400 -1.093 0.000 2.097 86 K HA -0.105 4.211 4.320 -0.007 0.000 0.206 86 K C 1.990 178.207 176.600 -0.638 0.000 1.049 86 K CA 1.587 57.186 56.287 -1.148 0.000 0.933 86 K CB -0.609 31.393 32.500 -0.828 0.000 0.717 86 K HN 0.580 nan 8.250 nan 0.000 0.442 87 G N 0.184 108.758 108.800 -0.377 0.000 2.448 87 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.218 87 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.218 87 G C 1.326 176.123 174.900 -0.172 0.000 1.135 87 G CA 0.862 45.871 45.100 -0.152 0.000 0.784 87 G HN 0.466 nan 8.290 nan 0.000 0.543 88 S N -0.074 115.444 115.700 -0.304 0.000 2.607 88 S HA 0.049 4.515 4.470 -0.007 0.000 0.224 88 S C 1.023 175.510 174.600 -0.189 0.000 0.969 88 S CA 0.862 58.926 58.200 -0.226 0.000 0.927 88 S CB -0.035 63.008 63.200 -0.261 0.000 0.772 88 S HN 0.249 nan 8.310 nan 0.000 0.533 89 D N 0.721 120.999 120.400 -0.204 0.000 2.882 89 D HA -0.210 4.426 4.640 -0.007 0.000 0.229 89 D C -0.429 176.028 176.300 0.261 0.000 1.167 89 D CA 1.114 55.158 54.000 0.073 0.000 0.759 89 D CB -1.978 38.908 40.800 0.142 0.000 1.088 89 D HN 0.723 nan 8.370 nan 0.000 0.425 90 W N -2.404 118.837 121.300 -0.098 0.000 4.849 90 W HA -0.314 4.337 4.660 -0.016 0.000 0.358 90 W C 1.162 177.633 176.519 -0.081 0.000 1.331 90 W CA 0.563 57.846 57.345 -0.105 0.000 0.844 90 W CB -2.004 27.370 29.460 -0.142 0.000 2.434 90 W HN 0.290 nan 8.180 nan 0.000 1.458 91 L N -0.006 121.227 121.223 0.015 0.000 2.638 91 L HA 0.404 4.740 4.340 -0.007 0.000 0.232 91 L C 1.651 178.517 176.870 -0.007 0.000 1.099 91 L CA 1.282 56.093 54.840 -0.049 0.000 0.883 91 L CB 0.073 42.049 42.059 -0.139 0.000 1.136 91 L HN -0.030 nan 8.230 nan 0.000 0.492 92 G N 0.036 108.804 108.800 -0.052 0.000 2.378 92 G HA2 0.147 4.103 3.960 -0.007 0.000 0.255 92 G HA3 0.147 4.103 3.960 -0.007 0.000 0.255 92 G C -0.840 174.077 174.900 0.027 0.000 1.270 92 G CA -0.435 44.642 45.100 -0.037 0.000 0.876 92 G HN 0.112 nan 8.290 nan 0.000 0.521 93 D N 2.149 122.610 120.400 0.102 0.000 2.338 93 D HA 0.086 4.722 4.640 -0.007 0.000 0.255 93 D C 1.387 177.764 176.300 0.129 0.000 1.237 93 D CA 0.193 54.279 54.000 0.144 0.000 0.883 93 D CB 1.566 42.467 40.800 0.169 0.000 1.087 93 D HN 0.498 nan 8.370 nan 0.000 0.485 94 Q N 1.166 121.060 119.800 0.157 0.000 2.369 94 Q HA -0.120 4.216 4.340 -0.007 0.000 0.206 94 Q C 1.295 177.500 176.000 0.342 0.000 0.963 94 Q CA 0.680 56.635 55.803 0.253 0.000 0.894 94 Q CB 0.311 29.249 28.738 0.333 0.000 0.965 94 Q HN 0.505 nan 8.270 nan 0.000 0.475 95 D N 0.218 120.745 120.400 0.213 0.000 2.144 95 D HA -0.139 4.497 4.640 -0.007 0.000 0.200 95 D C 1.602 178.003 176.300 0.168 0.000 0.978 95 D CA 1.351 55.413 54.000 0.103 0.000 0.833 95 D CB -0.160 40.637 40.800 -0.005 0.000 0.961 95 D HN 0.166 nan 8.370 nan 0.000 0.470 96 A N 0.670 123.649 122.820 0.264 0.000 1.930 96 A HA 0.103 4.419 4.320 -0.007 0.000 0.215 96 A C 2.515 180.365 177.584 0.443 0.000 1.176 96 A CA 0.641 52.923 52.037 0.409 0.000 0.632 96 A CB -0.618 18.563 19.000 0.302 0.000 0.819 96 A HN 0.236 nan 8.150 nan 0.000 0.445 97 I N -1.185 119.570 120.570 0.309 0.000 2.315 97 I HA -0.253 3.913 4.170 -0.007 0.000 0.248 97 I C 2.423 178.810 176.117 0.450 0.000 1.117 97 I CA 1.709 63.154 61.300 0.241 0.000 1.404 97 I CB -0.564 37.424 38.000 -0.020 0.000 1.071 97 I HN 0.581 nan 8.210 nan 0.000 0.419 98 H N 0.242 119.610 119.070 0.496 0.000 2.267 98 H HA -0.324 4.232 4.556 0.000 0.000 0.297 98 H C 2.392 177.832 175.328 0.186 0.000 1.080 98 H CA 2.257 58.553 56.048 0.413 0.000 1.278 98 H CB -0.249 29.651 29.762 0.231 0.000 1.365 98 H HN 0.322 nan 8.280 nan 0.000 0.489 99 Y N 0.378 120.838 120.300 0.265 0.000 2.151 99 Y HA -0.335 4.211 4.550 -0.006 0.000 0.284 99 Y C 2.775 178.640 175.900 -0.059 0.000 1.166 99 Y CA 2.100 60.237 58.100 0.062 0.000 1.163 99 Y CB -0.227 38.280 38.460 0.079 0.000 0.974 99 Y HN 0.326 nan 8.280 nan 0.000 0.511 100 M N -0.487 119.141 119.600 0.047 0.000 2.123 100 M HA -0.166 4.310 4.480 -0.007 0.000 0.263 100 M C 2.195 178.442 176.300 -0.089 0.000 1.069 100 M CA 2.303 57.534 55.300 -0.116 0.000 1.133 100 M CB -0.367 32.264 32.600 0.052 0.000 1.356 100 M HN 0.465 nan 8.290 nan 0.000 0.415 101 T N -2.267 112.314 114.554 0.045 0.000 2.867 101 T HA -0.177 4.169 4.350 -0.007 0.000 0.268 101 T C 1.566 176.217 174.700 -0.082 0.000 1.057 101 T CA 1.614 63.812 62.100 0.163 0.000 1.136 101 T CB -0.508 68.574 68.868 0.356 0.000 0.874 101 T HN 0.584 nan 8.240 nan 0.000 0.466 102 E N 0.580 120.455 120.200 -0.541 0.000 2.107 102 E HA -0.141 4.205 4.350 -0.007 0.000 0.191 102 E C 2.303 178.461 176.600 -0.737 0.000 0.982 102 E CA 0.664 56.311 56.400 -1.256 0.000 0.809 102 E CB -0.066 28.840 29.700 -1.324 0.000 0.756 102 E HN 0.451 nan 8.360 nan 0.000 0.459 103 Q N -0.053 119.417 119.800 -0.551 0.000 2.432 103 Q HA 0.108 4.444 4.340 -0.007 0.000 0.205 103 Q C 1.516 177.339 176.000 -0.294 0.000 0.945 103 Q CA 0.885 56.412 55.803 -0.461 0.000 0.924 103 Q CB -0.029 28.345 28.738 -0.605 0.000 1.016 103 Q HN 0.347 nan 8.270 nan 0.000 0.503 104 A N 1.294 123.985 122.820 -0.216 0.000 1.884 104 A HA -0.163 4.153 4.320 -0.007 0.000 0.219 104 A C -0.465 177.042 177.584 -0.129 0.000 1.197 104 A CA 1.734 53.708 52.037 -0.105 0.000 0.637 104 A CB -1.671 17.340 19.000 0.018 0.000 0.827 104 A HN 0.418 nan 8.150 nan 0.000 0.450 105 P HA -0.003 nan 4.420 nan 0.000 0.217 105 P C 1.642 178.852 177.300 -0.150 0.000 1.151 105 P CA 1.722 64.738 63.100 -0.141 0.000 0.828 105 P CB -0.124 31.502 31.700 -0.122 0.000 0.788 106 A N -0.721 121.996 122.820 -0.173 0.000 1.930 106 A HA -0.119 4.197 4.320 -0.007 0.000 0.217 106 A C 2.372 179.869 177.584 -0.145 0.000 1.175 106 A CA 1.915 53.856 52.037 -0.160 0.000 0.627 106 A CB -1.461 17.428 19.000 -0.184 0.000 0.815 106 A HN 0.101 nan 8.150 nan 0.000 0.443 107 S N -0.800 114.814 115.700 -0.142 0.000 2.414 107 S HA -0.042 4.424 4.470 -0.007 0.000 0.227 107 S C 1.852 176.407 174.600 -0.074 0.000 1.022 107 S CA 1.117 59.256 58.200 -0.103 0.000 0.958 107 S CB -0.171 62.975 63.200 -0.089 0.000 0.797 107 S HN 0.333 nan 8.310 nan 0.000 0.493 108 V N 1.090 120.952 119.914 -0.086 0.000 2.283 108 V HA -0.093 4.023 4.120 -0.007 0.000 0.243 108 V C 2.289 178.316 176.094 -0.110 0.000 1.039 108 V CA 1.247 63.501 62.300 -0.078 0.000 1.016 108 V CB -0.685 31.039 31.823 -0.164 0.000 0.650 108 V HN 0.302 nan 8.190 nan 0.000 0.449 109 V N 0.195 120.020 119.914 -0.147 0.000 2.370 109 V HA -0.375 3.741 4.120 -0.007 0.000 0.252 109 V C 2.495 178.498 176.094 -0.152 0.000 1.068 109 V CA 2.557 64.775 62.300 -0.137 0.000 1.061 109 V CB -0.600 31.148 31.823 -0.125 0.000 0.656 109 V HN 0.699 nan 8.190 nan 0.000 0.455 110 E N -0.292 119.786 120.200 -0.203 0.000 2.085 110 E HA -0.225 4.121 4.350 -0.007 0.000 0.194 110 E C 2.177 178.386 176.600 -0.651 0.000 0.994 110 E CA 1.453 57.611 56.400 -0.402 0.000 0.801 110 E CB -0.100 29.406 29.700 -0.323 0.000 0.743 110 E HN 0.613 nan 8.360 nan 0.000 0.453 111 L N 0.737 121.810 121.223 -0.249 0.000 2.072 111 L HA -0.112 4.224 4.340 -0.007 0.000 0.205 111 L C 2.799 179.748 176.870 0.131 0.000 1.079 111 L CA 0.898 55.737 54.840 -0.002 0.000 0.752 111 L CB -0.448 41.745 42.059 0.224 0.000 0.906 111 L HN 0.156 nan 8.230 nan 0.000 0.436 112 E N 0.792 121.118 120.200 0.210 0.000 2.110 112 E HA -0.214 4.131 4.350 -0.007 0.000 0.193 112 E C 1.691 178.357 176.600 0.111 0.000 0.988 112 E CA 1.207 57.765 56.400 0.263 0.000 0.804 112 E CB -0.021 29.790 29.700 0.185 0.000 0.745 112 E HN 0.447 nan 8.360 nan 0.000 0.458 113 N N -0.283 118.416 118.700 -0.001 0.000 2.396 113 N HA -0.100 4.636 4.740 -0.007 0.000 0.180 113 N C 1.578 177.157 175.510 0.115 0.000 1.028 113 N CA 0.658 53.712 53.050 0.006 0.000 0.893 113 N CB -0.445 38.005 38.487 -0.061 0.000 0.967 113 N HN 0.410 nan 8.380 nan 0.000 0.440 114 Y N -0.575 119.766 120.300 0.068 0.000 2.373 114 Y HA 0.037 4.584 4.550 -0.005 0.000 0.293 114 Y C 1.566 177.470 175.900 0.007 0.000 1.129 114 Y CA 0.320 58.439 58.100 0.032 0.000 1.226 114 Y CB 0.344 38.827 38.460 0.037 0.000 1.000 114 Y HN 0.179 nan 8.280 nan 0.000 0.549 115 G N 0.123 109.029 108.800 0.177 0.000 2.174 115 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.140 115 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.140 115 G C -0.083 174.850 174.900 0.055 0.000 1.031 115 G CA -0.517 44.639 45.100 0.093 0.000 0.728 115 G HN 0.148 nan 8.290 nan 0.000 0.496 116 M N 2.594 122.230 119.600 0.060 0.000 2.268 116 M HA 0.368 4.844 4.480 -0.007 0.000 0.349 116 M C -1.718 174.513 176.300 -0.114 0.000 1.485 116 M CA -1.399 53.843 55.300 -0.097 0.000 1.094 116 M CB 0.777 33.248 32.600 -0.216 0.000 1.843 116 M HN -0.029 nan 8.290 nan 0.000 0.460 117 P HA 0.127 nan 4.420 nan 0.000 0.220 117 P C -1.018 176.250 177.300 -0.054 0.000 1.806 117 P CA -0.089 62.979 63.100 -0.053 0.000 0.976 117 P CB -0.797 30.876 31.700 -0.045 0.000 1.952 118 F N 0.430 120.403 119.950 0.039 0.000 2.595 118 F HA -0.021 4.504 4.527 -0.004 0.000 0.359 118 F C 1.645 177.476 175.800 0.053 0.000 1.147 118 F CA 0.785 58.816 58.000 0.052 0.000 1.341 118 F CB 0.021 39.052 39.000 0.053 0.000 1.104 118 F HN 0.059 nan 8.300 nan 0.000 0.603 119 S N 3.520 119.380 115.700 0.267 0.000 2.568 119 S HA 0.269 4.735 4.470 -0.007 0.000 0.282 119 S C 0.302 175.014 174.600 0.187 0.000 1.338 119 S CA -0.703 57.585 58.200 0.147 0.000 1.045 119 S CB 0.431 63.664 63.200 0.055 0.000 0.873 119 S HN 0.335 nan 8.310 nan 0.000 0.516 120 R N 0.878 121.436 120.500 0.097 0.000 2.856 120 R HA 0.591 4.927 4.340 -0.007 0.000 0.258 120 R C 0.554 176.926 176.300 0.119 0.000 1.066 120 R CA -0.644 55.523 56.100 0.113 0.000 1.045 120 R CB 0.972 31.316 30.300 0.073 0.000 1.178 120 R HN 0.814 nan 8.270 nan 0.000 0.499 121 T N -2.911 111.720 114.554 0.128 0.000 2.876 121 T HA 0.203 4.549 4.350 -0.007 0.000 0.277 121 T C 1.096 175.840 174.700 0.073 0.000 0.997 121 T CA -0.566 61.616 62.100 0.137 0.000 0.966 121 T CB 0.980 69.922 68.868 0.124 0.000 1.312 121 T HN 0.472 nan 8.240 nan 0.000 0.598 122 E N 0.223 120.461 120.200 0.063 0.000 2.106 122 E HA -0.091 4.255 4.350 -0.007 0.000 0.192 122 E C 1.377 177.994 176.600 0.029 0.000 0.984 122 E CA 1.432 57.855 56.400 0.038 0.000 0.806 122 E CB -0.400 29.320 29.700 0.033 0.000 0.750 122 E HN 0.651 nan 8.360 nan 0.000 0.458 123 D N -1.514 118.903 120.400 0.029 0.000 2.194 123 D HA 0.077 4.713 4.640 -0.007 0.000 0.204 123 D C 1.248 177.560 176.300 0.020 0.000 0.964 123 D CA 1.359 55.370 54.000 0.019 0.000 0.846 123 D CB 0.238 41.045 40.800 0.012 0.000 0.962 123 D HN 0.346 nan 8.370 nan 0.000 0.490 124 G N -0.169 108.649 108.800 0.030 0.000 2.192 124 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.193 124 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.193 124 G C 0.397 175.316 174.900 0.032 0.000 0.999 124 G CA -0.188 44.931 45.100 0.032 0.000 0.659 124 G HN 0.290 nan 8.290 nan 0.000 0.503 125 K N -0.234 120.182 120.400 0.026 0.000 2.155 125 K HA 0.647 4.963 4.320 -0.007 0.000 0.237 125 K C 0.699 177.311 176.600 0.021 0.000 1.040 125 K CA -0.761 55.529 56.287 0.006 0.000 0.912 125 K CB 0.901 33.391 32.500 -0.018 0.000 1.137 125 K HN 0.165 nan 8.250 nan 0.000 0.498 126 I N 2.096 122.642 120.570 -0.041 0.000 2.587 126 I HA -0.075 4.091 4.170 -0.007 0.000 0.284 126 I C -0.069 176.055 176.117 0.010 0.000 1.134 126 I CA -0.028 61.234 61.300 -0.063 0.000 1.410 126 I CB -0.070 37.721 38.000 -0.348 0.000 1.392 126 I HN 0.413 nan 8.210 nan 0.000 0.545 127 Y N 7.746 128.047 120.300 0.002 0.000 2.605 127 Y HA 0.062 4.610 4.550 -0.002 0.000 0.336 127 Y C 0.193 176.109 175.900 0.027 0.000 1.111 127 Y CA 0.111 58.228 58.100 0.028 0.000 1.422 127 Y CB 0.172 38.671 38.460 0.065 0.000 1.193 127 Y HN 0.522 nan 8.280 nan 0.000 0.526 128 Q N 4.848 124.373 119.800 -0.459 0.000 2.215 128 Q HA 0.622 4.958 4.340 -0.007 0.000 0.256 128 Q C -0.835 174.835 176.000 -0.550 0.000 0.972 128 Q CA -1.230 54.358 55.803 -0.359 0.000 0.889 128 Q CB 1.980 30.601 28.738 -0.196 0.000 1.281 128 Q HN 0.551 nan 8.270 nan 0.000 0.456 129 R N -0.225 120.154 120.500 -0.201 0.000 2.739 129 R HA 0.604 4.940 4.340 -0.007 0.000 0.271 129 R C -1.690 174.654 176.300 0.074 0.000 1.010 129 R CA -0.529 55.554 56.100 -0.030 0.000 0.897 129 R CB 1.526 31.879 30.300 0.088 0.000 1.236 129 R HN 0.773 nan 8.270 nan 0.000 0.466 130 A N 1.946 124.778 122.820 0.021 0.000 2.483 130 A HA 0.480 4.796 4.320 -0.007 0.000 0.238 130 A C -0.837 176.830 177.584 0.137 0.000 1.070 130 A CA 0.629 52.593 52.037 -0.122 0.000 0.770 130 A CB -0.088 18.720 19.000 -0.319 0.000 1.008 130 A HN 0.492 nan 8.150 nan 0.000 0.497 131 F N -0.859 119.019 119.950 -0.120 0.000 2.711 131 F HA 0.536 5.057 4.527 -0.010 0.000 0.313 131 F C 0.831 176.572 175.800 -0.098 0.000 1.141 131 F CA -0.122 57.831 58.000 -0.078 0.000 0.941 131 F CB 1.612 40.587 39.000 -0.043 0.000 1.349 131 F HN 0.789 nan 8.300 nan 0.000 0.464 132 G N 0.782 109.505 108.800 -0.128 0.000 2.298 132 G HA2 0.405 4.361 3.960 -0.007 0.000 0.263 132 G HA3 0.405 4.361 3.960 -0.007 0.000 0.263 132 G C 0.734 175.578 174.900 -0.092 0.000 1.229 132 G CA 0.532 45.532 45.100 -0.167 0.000 0.976 132 G HN 1.616 nan 8.290 nan 0.000 0.459 133 G N 1.572 110.260 108.800 -0.188 0.000 2.141 133 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.242 133 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.242 133 G C 0.247 175.175 174.900 0.047 0.000 0.982 133 G CA 0.235 45.223 45.100 -0.186 0.000 0.662 133 G HN 0.823 nan 8.290 nan 0.000 0.527 134 Q N 0.463 120.296 119.800 0.055 0.000 2.293 134 Q HA 0.623 4.959 4.340 -0.007 0.000 0.261 134 Q C -0.171 175.882 176.000 0.088 0.000 0.960 134 Q CA 0.088 55.957 55.803 0.110 0.000 0.882 134 Q CB 1.898 30.701 28.738 0.109 0.000 1.275 134 Q HN 0.671 nan 8.270 nan 0.000 0.445 135 S N 1.903 117.677 115.700 0.122 0.000 2.540 135 S HA 0.582 5.048 4.470 -0.007 0.000 0.275 135 S C -0.567 174.024 174.600 -0.014 0.000 1.123 135 S CA -0.887 57.351 58.200 0.064 0.000 0.907 135 S CB 1.002 64.269 63.200 0.112 0.000 1.081 135 S HN 0.479 nan 8.310 nan 0.000 0.476 136 L N 2.115 123.255 121.223 -0.137 0.000 2.466 136 L HA 0.455 4.791 4.340 -0.007 0.000 0.257 136 L C 0.657 177.023 176.870 -0.841 0.000 1.189 136 L CA -0.794 53.793 54.840 -0.422 0.000 0.813 136 L CB 0.121 41.964 42.059 -0.360 0.000 1.118 136 L HN 0.912 nan 8.230 nan 0.000 0.471 137 K N 2.082 121.302 120.400 -1.967 0.000 3.156 137 K HA -0.253 4.063 4.320 -0.007 0.000 0.266 137 K C -0.539 175.597 176.600 -0.774 0.000 0.966 137 K CA 0.471 55.748 56.287 -1.683 0.000 0.719 137 K CB -1.502 30.483 32.500 -0.858 0.000 1.333 137 K HN 0.510 nan 8.250 nan 0.000 0.468 138 F N -1.536 118.006 119.950 -0.680 0.000 3.074 138 F HA -0.297 4.132 4.527 -0.164 0.000 0.287 138 F C 1.354 176.765 175.800 -0.648 0.000 0.932 138 F CA 1.184 58.790 58.000 -0.657 0.000 0.995 138 F CB -2.026 36.567 39.000 -0.679 0.000 0.966 138 F HN 0.568 nan 8.300 nan 0.000 0.721 139 G N -1.363 107.347 108.800 -0.151 0.000 2.217 139 G HA2 -0.343 3.613 3.960 -0.007 0.000 0.246 139 G HA3 -0.343 3.613 3.960 -0.007 0.000 0.246 139 G C 1.258 176.133 174.900 -0.042 0.000 0.990 139 G CA 0.336 45.451 45.100 0.025 0.000 0.627 139 G HN 0.383 nan 8.290 nan 0.000 0.522 140 K N 0.522 120.845 120.400 -0.129 0.000 2.166 140 K HA 0.115 4.431 4.320 -0.007 0.000 0.201 140 K C 2.364 178.888 176.600 -0.126 0.000 1.052 140 K CA 1.006 57.229 56.287 -0.108 0.000 0.969 140 K CB -0.396 32.038 32.500 -0.112 0.000 0.761 140 K HN 0.436 nan 8.250 nan 0.000 0.459 141 G N 1.076 109.746 108.800 -0.216 0.000 3.155 141 G HA2 0.244 4.200 3.960 -0.007 0.000 0.213 141 G HA3 0.244 4.200 3.960 -0.007 0.000 0.213 141 G C 0.750 175.576 174.900 -0.124 0.000 1.196 141 G CA 0.526 45.501 45.100 -0.209 0.000 0.846 141 G HN 0.444 nan 8.290 nan 0.000 0.516 142 G N -0.147 108.609 108.800 -0.074 0.000 2.509 142 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.259 142 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.259 142 G C 0.078 174.969 174.900 -0.016 0.000 1.169 142 G CA 0.216 45.301 45.100 -0.025 0.000 0.953 142 G HN 0.789 nan 8.290 nan 0.000 0.563 143 Q N 1.044 120.843 119.800 -0.002 0.000 2.327 143 Q HA 0.654 4.990 4.340 -0.007 0.000 0.254 143 Q C 0.197 176.181 176.000 -0.027 0.000 0.952 143 Q CA 0.850 56.634 55.803 -0.032 0.000 0.884 143 Q CB 1.054 29.770 28.738 -0.037 0.000 1.224 143 Q HN 1.698 nan 8.270 nan 0.000 0.422 144 A N 3.722 126.482 122.820 -0.100 0.000 2.355 144 A HA 0.593 4.909 4.320 -0.007 0.000 0.317 144 A C -1.603 175.874 177.584 -0.180 0.000 1.094 144 A CA -0.685 51.337 52.037 -0.025 0.000 0.764 144 A CB 0.773 19.798 19.000 0.041 0.000 1.230 144 A HN 0.913 nan 8.150 nan 0.000 0.448 145 H N 1.281 120.355 119.070 0.006 0.000 2.697 145 H HA 0.469 5.018 4.556 -0.012 0.000 0.270 145 H C 0.663 175.952 175.328 -0.064 0.000 1.188 145 H CA -0.285 55.744 56.048 -0.032 0.000 1.322 145 H CB 0.649 30.374 29.762 -0.062 0.000 1.405 145 H HN 0.699 nan 8.280 nan 0.000 0.502 146 R N 0.389 120.887 120.500 -0.004 0.000 2.538 146 R HA 0.230 4.566 4.340 -0.007 0.000 0.372 146 R C -0.534 175.687 176.300 -0.133 0.000 0.950 146 R CA -0.249 55.804 56.100 -0.079 0.000 1.168 146 R CB -0.344 29.893 30.300 -0.106 0.000 1.542 146 R HN 0.375 nan 8.270 nan 0.000 0.536 147 C N 3.087 122.322 119.300 -0.109 0.000 2.289 147 C HA 0.491 4.947 4.460 -0.007 0.000 0.340 147 C C 0.615 175.551 174.990 -0.090 0.000 1.152 147 C CA -0.685 58.242 59.018 -0.152 0.000 1.650 147 C CB -1.364 26.243 27.740 -0.223 0.000 2.203 147 C HN 0.661 nan 8.230 nan 0.000 0.511 148 C N 5.927 125.180 119.300 -0.078 0.000 2.632 148 C HA 0.531 4.987 4.460 -0.007 0.000 0.415 148 C C 0.822 175.936 174.990 0.207 0.000 1.332 148 C CA -0.586 58.431 59.018 -0.000 0.000 1.874 148 C CB -2.163 25.474 27.740 -0.173 0.000 2.596 148 C HN 0.994 nan 8.230 nan 0.000 0.590 149 C N 1.521 121.028 119.300 0.345 0.000 2.783 149 C HA 0.717 5.173 4.460 -0.007 0.000 0.312 149 C C -0.499 174.697 174.990 0.344 0.000 1.182 149 C CA -0.716 58.499 59.018 0.329 0.000 1.432 149 C CB 0.188 28.075 27.740 0.245 0.000 1.933 149 C HN 0.618 nan 8.230 nan 0.000 0.473 150 V N 3.868 123.867 119.914 0.142 0.000 2.162 150 V HA 0.568 4.684 4.120 -0.007 0.000 0.255 150 V C 1.279 177.407 176.094 0.056 0.000 1.304 150 V CA 1.446 63.765 62.300 0.032 0.000 1.198 150 V CB -0.967 30.770 31.823 -0.144 0.000 1.333 150 V HN 2.019 nan 8.190 nan 0.000 0.493 151 A N 3.884 126.751 122.820 0.078 0.000 5.584 151 A HA -0.351 3.965 4.320 -0.007 0.000 0.303 151 A C 1.362 178.994 177.584 0.079 0.000 1.923 151 A CA 1.509 53.577 52.037 0.051 0.000 0.717 151 A CB -1.466 17.545 19.000 0.017 0.000 1.281 151 A HN 0.735 nan 8.150 nan 0.000 0.379 152 D N -0.336 120.099 120.400 0.059 0.000 2.339 152 D HA 0.151 4.787 4.640 -0.007 0.000 0.217 152 D C 1.159 177.495 176.300 0.059 0.000 1.050 152 D CA 0.613 54.654 54.000 0.069 0.000 0.856 152 D CB -0.106 40.724 40.800 0.051 0.000 0.922 152 D HN 0.433 nan 8.370 nan 0.000 0.518 153 R N -0.342 120.191 120.500 0.054 0.000 3.335 153 R HA 0.155 4.491 4.340 -0.007 0.000 0.337 153 R C 1.116 177.474 176.300 0.096 0.000 1.283 153 R CA -0.026 56.117 56.100 0.072 0.000 1.246 153 R CB 0.416 30.747 30.300 0.052 0.000 1.464 153 R HN -0.060 nan 8.270 nan 0.000 0.607 154 T N -1.136 113.458 114.554 0.068 0.000 2.857 154 T HA -0.047 4.299 4.350 -0.007 0.000 0.266 154 T C 1.914 176.629 174.700 0.025 0.000 1.048 154 T CA 1.800 63.917 62.100 0.028 0.000 1.139 154 T CB 0.144 69.049 68.868 0.061 0.000 0.874 154 T HN 0.542 nan 8.240 nan 0.000 0.455 155 G N 0.161 108.999 108.800 0.063 0.000 2.403 155 G HA2 -0.185 3.771 3.960 -0.007 0.000 0.216 155 G HA3 -0.185 3.771 3.960 -0.007 0.000 0.216 155 G C 1.511 176.464 174.900 0.089 0.000 1.154 155 G CA 0.907 46.046 45.100 0.065 0.000 0.784 155 G HN 0.701 nan 8.290 nan 0.000 0.538 156 H N 0.905 119.991 119.070 0.028 0.000 2.319 156 H HA -0.065 4.487 4.556 -0.007 0.000 0.299 156 H C 2.427 177.822 175.328 0.110 0.000 1.092 156 H CA 1.740 57.834 56.048 0.076 0.000 1.302 156 H CB -0.153 29.622 29.762 0.023 0.000 1.373 156 H HN 0.301 nan 8.280 nan 0.000 0.497 157 S N 0.842 116.437 115.700 -0.175 0.000 2.383 157 S HA -0.092 4.374 4.470 -0.007 0.000 0.227 157 S C 2.220 176.742 174.600 -0.131 0.000 1.026 157 S CA 0.818 58.873 58.200 -0.241 0.000 0.981 157 S CB -0.285 62.805 63.200 -0.184 0.000 0.818 157 S HN 0.350 nan 8.310 nan 0.000 0.472 158 L N 1.607 122.784 121.223 -0.077 0.000 1.989 158 L HA -0.027 4.309 4.340 -0.007 0.000 0.211 158 L C 2.044 178.939 176.870 0.042 0.000 1.071 158 L CA 1.632 56.468 54.840 -0.008 0.000 0.749 158 L CB -0.789 41.293 42.059 0.037 0.000 0.890 158 L HN 0.258 nan 8.230 nan 0.000 0.431 159 L N -0.850 120.397 121.223 0.039 0.000 2.046 159 L HA -0.216 4.120 4.340 -0.007 0.000 0.208 159 L C 2.608 179.482 176.870 0.007 0.000 1.077 159 L CA 1.817 56.677 54.840 0.033 0.000 0.747 159 L CB -0.932 41.137 42.059 0.016 0.000 0.896 159 L HN 0.440 nan 8.230 nan 0.000 0.432 160 H N -1.289 117.730 119.070 -0.085 0.000 2.357 160 H HA -0.080 4.472 4.556 -0.007 0.000 0.301 160 H C 1.997 177.325 175.328 -0.001 0.000 1.082 160 H CA 2.028 58.045 56.048 -0.052 0.000 1.342 160 H CB -0.036 29.600 29.762 -0.211 0.000 1.389 160 H HN 0.512 nan 8.280 nan 0.000 0.511 161 T N -1.147 113.452 114.554 0.075 0.000 2.985 161 T HA 0.011 4.357 4.350 -0.007 0.000 0.266 161 T C 2.258 176.958 174.700 -0.000 0.000 1.076 161 T CA 0.217 62.337 62.100 0.033 0.000 1.135 161 T CB -0.401 68.489 68.868 0.037 0.000 0.890 161 T HN 0.137 nan 8.240 nan 0.000 0.480 162 L N -0.730 120.523 121.223 0.050 0.000 2.109 162 L HA 0.059 4.395 4.340 -0.007 0.000 0.207 162 L C 2.578 179.413 176.870 -0.057 0.000 1.086 162 L CA 1.454 56.318 54.840 0.041 0.000 0.760 162 L CB -0.475 41.697 42.059 0.189 0.000 0.910 162 L HN 0.262 nan 8.230 nan 0.000 0.437 163 Y N 0.601 120.826 120.300 -0.125 0.000 2.163 163 Y HA -0.130 4.416 4.550 -0.007 0.000 0.288 163 Y C 2.299 178.069 175.900 -0.216 0.000 1.136 163 Y CA 1.469 59.461 58.100 -0.180 0.000 1.147 163 Y CB -0.759 37.551 38.460 -0.250 0.000 0.987 163 Y HN 0.063 nan 8.280 nan 0.000 0.509 164 G N 0.725 109.375 108.800 -0.250 0.000 2.469 164 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.219 164 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.219 164 G C 1.886 176.541 174.900 -0.408 0.000 1.150 164 G CA 0.915 45.828 45.100 -0.311 0.000 0.763 164 G HN 0.283 nan 8.290 nan 0.000 0.561 165 R N 0.815 121.046 120.500 -0.449 0.000 2.148 165 R HA -0.040 4.296 4.340 -0.007 0.000 0.223 165 R C 2.847 178.723 176.300 -0.706 0.000 1.088 165 R CA 1.395 57.125 56.100 -0.616 0.000 0.985 165 R CB -0.381 29.392 30.300 -0.878 0.000 0.880 165 R HN 0.531 nan 8.270 nan 0.000 0.451 166 S N -0.241 115.067 115.700 -0.653 0.000 2.561 166 S HA -0.002 4.464 4.470 -0.007 0.000 0.225 166 S C 1.719 176.192 174.600 -0.212 0.000 0.977 166 S CA 0.208 58.202 58.200 -0.342 0.000 0.926 166 S CB -0.008 63.158 63.200 -0.057 0.000 0.769 166 S HN 0.097 nan 8.310 nan 0.000 0.533 167 L N 1.425 122.406 121.223 -0.404 0.000 2.395 167 L HA 0.281 4.617 4.340 -0.007 0.000 0.218 167 L C 2.585 179.295 176.870 -0.267 0.000 1.130 167 L CA 1.003 55.645 54.840 -0.330 0.000 0.826 167 L CB -1.299 40.527 42.059 -0.388 0.000 0.941 167 L HN 0.415 nan 8.230 nan 0.000 0.451 168 R N -1.164 119.102 120.500 -0.391 0.000 2.235 168 R HA -0.067 4.269 4.340 -0.007 0.000 0.213 168 R C -0.227 175.716 176.300 -0.595 0.000 1.059 168 R CA 0.442 56.220 56.100 -0.537 0.000 0.997 168 R CB 0.243 30.086 30.300 -0.762 0.000 0.884 168 R HN 0.182 nan 8.270 nan 0.000 0.462 169 Y N -0.282 119.988 120.300 -0.050 0.000 2.549 169 Y HA 0.126 4.671 4.550 -0.007 0.000 0.339 169 Y C 0.069 175.994 175.900 0.042 0.000 1.053 169 Y CA -1.452 56.660 58.100 0.019 0.000 1.105 169 Y CB 1.098 39.604 38.460 0.077 0.000 1.258 169 Y HN 0.058 nan 8.280 nan 0.000 0.478 170 D N 0.521 121.059 120.400 0.230 0.000 2.713 170 D HA 0.050 4.686 4.640 -0.007 0.000 0.229 170 D C -0.762 175.635 176.300 0.162 0.000 1.136 170 D CA -0.234 53.860 54.000 0.156 0.000 1.010 170 D CB -0.495 40.378 40.800 0.121 0.000 1.084 170 D HN 0.347 nan 8.370 nan 0.000 0.495 171 T N 0.155 114.816 114.554 0.178 0.000 2.771 171 T HA 0.222 4.567 4.350 -0.007 0.000 0.291 171 T C 0.406 175.144 174.700 0.064 0.000 0.954 171 T CA -0.616 61.535 62.100 0.086 0.000 1.045 171 T CB 1.255 70.140 68.868 0.029 0.000 0.917 171 T HN 0.052 nan 8.240 nan 0.000 0.484 172 S N 3.137 118.817 115.700 -0.033 0.000 2.423 172 S HA 0.189 4.655 4.470 -0.007 0.000 0.302 172 S C -0.434 174.009 174.600 -0.261 0.000 1.143 172 S CA -0.503 57.641 58.200 -0.095 0.000 1.080 172 S CB -0.518 62.684 63.200 0.005 0.000 1.081 172 S HN 0.500 nan 8.310 nan 0.000 0.522 173 Y N 2.203 122.375 120.300 -0.215 0.000 2.436 173 Y HA 0.235 4.781 4.550 -0.007 0.000 0.343 173 Y C 0.070 175.762 175.900 -0.346 0.000 1.008 173 Y CA -0.596 57.400 58.100 -0.173 0.000 1.241 173 Y CB 0.157 38.574 38.460 -0.073 0.000 1.153 173 Y HN 0.526 nan 8.280 nan 0.000 0.521 174 F N 3.535 123.340 119.950 -0.243 0.000 2.425 174 F HA 0.262 4.785 4.527 -0.007 0.000 0.354 174 F C -0.123 175.627 175.800 -0.084 0.000 1.162 174 F CA -0.798 56.907 58.000 -0.493 0.000 1.250 174 F CB -0.118 38.305 39.000 -0.961 0.000 1.579 174 F HN 0.105 nan 8.300 nan 0.000 0.589 175 V N 2.041 122.091 119.914 0.227 0.000 2.572 175 V HA 0.043 4.159 4.120 -0.007 0.000 0.291 175 V C 0.508 176.864 176.094 0.436 0.000 1.039 175 V CA -0.848 61.642 62.300 0.318 0.000 1.055 175 V CB 0.405 32.408 31.823 0.301 0.000 0.969 175 V HN 0.724 nan 8.190 nan 0.000 0.482 176 E N 2.528 122.926 120.200 0.330 0.000 2.246 176 E HA -0.229 4.117 4.350 -0.007 0.000 0.211 176 E C -1.308 175.402 176.600 0.183 0.000 1.278 176 E CA 0.429 56.959 56.400 0.217 0.000 0.694 176 E CB -0.991 28.817 29.700 0.179 0.000 1.166 176 E HN 0.671 nan 8.360 nan 0.000 0.370 177 Y N 0.253 120.595 120.300 0.071 0.000 2.376 177 Y HA 0.319 4.865 4.550 -0.007 0.000 0.326 177 Y C -0.106 175.827 175.900 0.054 0.000 0.970 177 Y CA -1.102 57.042 58.100 0.073 0.000 1.248 177 Y CB 0.849 39.361 38.460 0.086 0.000 1.117 177 Y HN 0.242 nan 8.280 nan 0.000 0.476 178 F N 3.897 123.849 119.950 0.003 0.000 2.466 178 F HA 0.531 5.054 4.527 -0.006 0.000 0.363 178 F C 0.570 176.371 175.800 0.001 0.000 1.109 178 F CA -0.664 57.324 58.000 -0.021 0.000 1.161 178 F CB 0.195 39.147 39.000 -0.080 0.000 1.117 178 F HN 0.585 nan 8.300 nan 0.000 0.539 179 A N 7.598 130.259 122.820 -0.265 0.000 2.451 179 A HA 0.332 4.648 4.320 -0.007 0.000 0.266 179 A C 0.497 177.992 177.584 -0.148 0.000 1.119 179 A CA -0.372 51.565 52.037 -0.166 0.000 0.786 179 A CB 0.177 19.054 19.000 -0.206 0.000 1.061 179 A HN 1.033 nan 8.150 nan 0.000 0.503 180 L N 1.576 122.827 121.223 0.047 0.000 2.116 180 L HA 0.212 4.548 4.340 -0.007 0.000 0.200 180 L C 0.460 177.350 176.870 0.033 0.000 1.084 180 L CA 0.684 55.597 54.840 0.121 0.000 0.766 180 L CB -0.086 42.036 42.059 0.106 0.000 0.930 180 L HN 0.576 nan 8.230 nan 0.000 0.453 181 D N -1.054 119.347 120.400 0.001 0.000 2.570 181 D HA 0.370 5.006 4.640 -0.007 0.000 0.244 181 D C -1.324 174.960 176.300 -0.028 0.000 1.178 181 D CA -0.538 53.453 54.000 -0.014 0.000 0.881 181 D CB 3.014 43.811 40.800 -0.006 0.000 1.453 181 D HN -0.258 nan 8.370 nan 0.000 0.447 182 L N 1.103 122.307 121.223 -0.032 0.000 2.367 182 L HA 0.241 4.577 4.340 -0.007 0.000 0.275 182 L C 0.161 177.018 176.870 -0.022 0.000 1.129 182 L CA 0.038 54.858 54.840 -0.034 0.000 0.839 182 L CB 0.263 42.299 42.059 -0.038 0.000 1.133 182 L HN 0.246 nan 8.230 nan 0.000 0.453 183 L N 5.073 126.284 121.223 -0.019 0.000 2.407 183 L HA 0.199 4.535 4.340 -0.007 0.000 0.282 183 L C 0.007 176.871 176.870 -0.011 0.000 1.110 183 L CA 0.230 55.064 54.840 -0.010 0.000 0.863 183 L CB 0.214 42.272 42.059 -0.002 0.000 1.207 183 L HN 0.596 nan 8.230 nan 0.000 0.454 184 M N 3.906 123.500 119.600 -0.011 0.000 2.465 184 M HA 0.406 4.882 4.480 -0.007 0.000 0.316 184 M C -0.879 175.416 176.300 -0.009 0.000 1.121 184 M CA -0.151 55.142 55.300 -0.012 0.000 0.934 184 M CB 1.959 34.551 32.600 -0.015 0.000 1.692 184 M HN 0.373 nan 8.290 nan 0.000 0.444 185 E N 3.076 123.270 120.200 -0.009 0.000 2.317 185 E HA 0.301 4.647 4.350 -0.007 0.000 0.270 185 E C -1.039 175.555 176.600 -0.009 0.000 0.899 185 E CA -0.214 56.182 56.400 -0.007 0.000 0.814 185 E CB 0.678 30.376 29.700 -0.004 0.000 1.296 185 E HN 0.851 nan 8.360 nan 0.000 0.404 186 N N 3.450 122.144 118.700 -0.010 0.000 2.705 186 N HA -0.295 4.441 4.740 -0.007 0.000 0.255 186 N C 0.621 176.122 175.510 -0.015 0.000 1.008 186 N CA 1.147 54.190 53.050 -0.012 0.000 0.742 186 N CB -0.857 37.624 38.487 -0.010 0.000 0.906 186 N HN 1.020 nan 8.380 nan 0.000 0.541 187 G N -0.262 108.529 108.800 -0.016 0.000 2.498 187 G HA2 -0.348 3.608 3.960 -0.007 0.000 0.229 187 G HA3 -0.348 3.608 3.960 -0.007 0.000 0.229 187 G C -0.066 174.818 174.900 -0.027 0.000 1.156 187 G CA 0.617 45.704 45.100 -0.020 0.000 0.680 187 G HN 0.551 nan 8.290 nan 0.000 0.512 188 E N 0.596 120.782 120.200 -0.024 0.000 2.360 188 E HA 0.390 4.736 4.350 -0.007 0.000 0.269 188 E C 0.027 176.614 176.600 -0.023 0.000 1.022 188 E CA -0.060 56.324 56.400 -0.027 0.000 0.887 188 E CB 1.529 31.218 29.700 -0.018 0.000 0.990 188 E HN 0.343 nan 8.360 nan 0.000 0.426 189 C N 3.345 122.628 119.300 -0.029 0.000 2.388 189 C HA 0.251 4.707 4.460 -0.007 0.000 0.362 189 C C 1.290 176.276 174.990 -0.008 0.000 1.266 189 C CA -0.418 58.587 59.018 -0.023 0.000 2.028 189 C CB -0.300 27.419 27.740 -0.034 0.000 2.440 189 C HN 0.735 nan 8.230 nan 0.000 0.547 190 R N 2.790 123.288 120.500 -0.003 0.000 2.373 190 R HA 0.346 4.682 4.340 -0.007 0.000 0.221 190 R C 0.899 177.207 176.300 0.012 0.000 0.893 190 R CA 0.838 56.943 56.100 0.009 0.000 1.049 190 R CB 0.348 30.654 30.300 0.009 0.000 1.119 190 R HN 1.067 nan 8.270 nan 0.000 0.535 191 G N 0.194 108.993 108.800 -0.002 0.000 2.292 191 G HA2 0.029 3.985 3.960 -0.007 0.000 0.194 191 G HA3 0.029 3.985 3.960 -0.007 0.000 0.194 191 G C -1.531 173.351 174.900 -0.031 0.000 1.329 191 G CA -0.238 44.854 45.100 -0.013 0.000 1.100 191 G HN 0.118 nan 8.290 nan 0.000 0.470 192 V N -1.651 118.238 119.914 -0.043 0.000 2.841 192 V HA 0.837 4.953 4.120 -0.007 0.000 0.310 192 V C -0.301 175.775 176.094 -0.030 0.000 1.090 192 V CA -0.902 61.368 62.300 -0.051 0.000 0.930 192 V CB 1.767 33.535 31.823 -0.090 0.000 1.014 192 V HN 1.340 nan 8.190 nan 0.000 0.425 193 I N 3.223 123.786 120.570 -0.011 0.000 2.359 193 I HA 0.866 5.032 4.170 -0.007 0.000 0.294 193 I C 0.180 176.315 176.117 0.031 0.000 0.987 193 I CA -0.310 61.000 61.300 0.017 0.000 1.225 193 I CB 1.158 39.165 38.000 0.011 0.000 1.366 193 I HN 1.145 nan 8.210 nan 0.000 0.466 194 A N 7.191 130.060 122.820 0.082 0.000 2.435 194 A HA 0.642 4.958 4.320 -0.007 0.000 0.304 194 A C -1.518 176.177 177.584 0.186 0.000 1.064 194 A CA -0.646 51.470 52.037 0.131 0.000 0.727 194 A CB 1.578 20.658 19.000 0.133 0.000 1.284 194 A HN 0.728 nan 8.150 nan 0.000 0.415 195 L N 2.068 123.384 121.223 0.155 0.000 2.305 195 L HA 0.578 4.914 4.340 -0.007 0.000 0.281 195 L C -0.037 176.826 176.870 -0.012 0.000 1.085 195 L CA -0.311 54.573 54.840 0.073 0.000 0.813 195 L CB 0.920 42.981 42.059 0.003 0.000 1.157 195 L HN 0.768 nan 8.230 nan 0.000 0.436 196 C N 6.453 125.696 119.300 -0.097 0.000 2.482 196 C HA 0.325 4.781 4.460 -0.007 0.000 0.378 196 C C 1.771 176.553 174.990 -0.347 0.000 1.284 196 C CA -0.572 58.121 59.018 -0.542 0.000 1.826 196 C CB -1.244 26.302 27.740 -0.324 0.000 2.473 196 C HN 0.972 nan 8.230 nan 0.000 0.562 197 I N 3.440 123.744 120.570 -0.442 0.000 2.394 197 I HA -0.108 4.058 4.170 -0.007 0.000 0.251 197 I C 2.427 178.304 176.117 -0.400 0.000 1.136 197 I CA 1.252 62.248 61.300 -0.506 0.000 1.425 197 I CB -0.400 37.100 38.000 -0.832 0.000 1.079 197 I HN 0.828 nan 8.210 nan 0.000 0.425 198 E N 1.477 121.561 120.200 -0.194 0.000 2.031 198 E HA -0.274 4.072 4.350 -0.007 0.000 0.193 198 E C 1.184 177.854 176.600 0.116 0.000 0.994 198 E CA 1.880 58.341 56.400 0.103 0.000 0.800 198 E CB 0.125 29.915 29.700 0.149 0.000 0.752 198 E HN 0.595 nan 8.360 nan 0.000 0.447 199 D N -2.376 118.061 120.400 0.060 0.000 2.469 199 D HA 0.120 4.756 4.640 -0.007 0.000 0.213 199 D C 1.104 177.441 176.300 0.062 0.000 1.135 199 D CA 0.617 54.667 54.000 0.084 0.000 0.834 199 D CB 0.620 41.487 40.800 0.112 0.000 1.009 199 D HN 0.357 nan 8.370 nan 0.000 0.507 200 G N 0.914 109.727 108.800 0.022 0.000 2.184 200 G HA2 -0.314 3.642 3.960 -0.007 0.000 0.264 200 G HA3 -0.314 3.642 3.960 -0.007 0.000 0.264 200 G C 0.493 175.440 174.900 0.078 0.000 0.975 200 G CA 0.650 45.768 45.100 0.031 0.000 0.642 200 G HN 0.815 nan 8.290 nan 0.000 0.536 201 S N -0.698 115.044 115.700 0.071 0.000 2.608 201 S HA 0.718 5.184 4.470 -0.007 0.000 0.261 201 S C 0.180 174.739 174.600 -0.069 0.000 1.314 201 S CA -0.397 57.819 58.200 0.026 0.000 0.992 201 S CB 1.863 65.069 63.200 0.010 0.000 0.935 201 S HN 0.597 nan 8.310 nan 0.000 0.564 202 I N 1.685 122.133 120.570 -0.202 0.000 2.433 202 I HA 0.369 4.535 4.170 -0.007 0.000 0.292 202 I C -0.439 175.485 176.117 -0.322 0.000 1.001 202 I CA -0.523 60.679 61.300 -0.164 0.000 1.119 202 I CB 1.446 39.391 38.000 -0.092 0.000 1.289 202 I HN 0.664 nan 8.210 nan 0.000 0.438 203 H N 6.030 125.202 119.070 0.169 0.000 2.658 203 H HA 0.410 4.962 4.556 -0.007 0.000 0.337 203 H C -0.730 174.684 175.328 0.143 0.000 1.009 203 H CA -0.860 55.325 56.048 0.229 0.000 1.231 203 H CB 1.777 31.788 29.762 0.416 0.000 1.508 203 H HN 0.368 nan 8.280 nan 0.000 0.517 204 R N 3.203 123.829 120.500 0.211 0.000 2.565 204 R HA 0.287 4.623 4.340 -0.007 0.000 0.286 204 R C -0.060 176.333 176.300 0.155 0.000 1.256 204 R CA -0.338 55.837 56.100 0.125 0.000 1.238 204 R CB -0.107 30.235 30.300 0.070 0.000 1.153 204 R HN 0.454 nan 8.270 nan 0.000 0.553 205 I N 4.580 125.215 120.570 0.108 0.000 2.308 205 I HA 0.131 4.297 4.170 -0.007 0.000 0.293 205 I C 0.637 176.799 176.117 0.074 0.000 1.078 205 I CA -0.111 61.245 61.300 0.093 0.000 1.292 205 I CB 0.205 38.082 38.000 -0.205 0.000 1.423 205 I HN 0.357 nan 8.210 nan 0.000 0.493 206 R N 5.905 126.486 120.500 0.135 0.000 2.532 206 R HA 0.950 5.286 4.340 -0.007 0.000 0.295 206 R C -0.909 175.468 176.300 0.128 0.000 0.968 206 R CA -0.694 55.463 56.100 0.095 0.000 0.916 206 R CB 1.940 32.283 30.300 0.071 0.000 1.124 206 R HN 0.566 nan 8.270 nan 0.000 0.463 207 A N 1.922 124.794 122.820 0.088 0.000 2.568 207 A HA 0.407 4.723 4.320 -0.007 0.000 0.291 207 A C 0.040 177.664 177.584 0.068 0.000 1.159 207 A CA -0.937 51.160 52.037 0.100 0.000 0.679 207 A CB 1.532 20.588 19.000 0.094 0.000 1.285 207 A HN 0.867 nan 8.150 nan 0.000 0.428 208 R N -0.392 120.153 120.500 0.075 0.000 2.066 208 R HA 0.080 4.416 4.340 -0.007 0.000 0.224 208 R C -0.306 176.027 176.300 0.055 0.000 1.122 208 R CA 1.045 57.184 56.100 0.065 0.000 0.974 208 R CB 0.033 30.385 30.300 0.088 0.000 0.871 208 R HN 0.752 nan 8.270 nan 0.000 0.435 209 N N -0.088 118.637 118.700 0.041 0.000 2.269 209 N HA 0.205 4.941 4.740 -0.007 0.000 0.304 209 N C -1.472 174.056 175.510 0.029 0.000 1.072 209 N CA -0.295 52.797 53.050 0.070 0.000 0.802 209 N CB 2.421 40.940 38.487 0.053 0.000 1.348 209 N HN -0.077 nan 8.380 nan 0.000 0.484 210 T N 0.608 115.206 114.554 0.074 0.000 2.812 210 T HA 0.373 4.719 4.350 -0.007 0.000 0.282 210 T C -0.110 174.620 174.700 0.049 0.000 0.990 210 T CA -0.497 61.611 62.100 0.013 0.000 0.960 210 T CB 1.565 70.425 68.868 -0.013 0.000 0.948 210 T HN 0.080 nan 8.240 nan 0.000 0.438 211 V N 4.029 123.930 119.914 -0.022 0.000 2.334 211 V HA 0.346 4.462 4.120 -0.007 0.000 0.281 211 V C -0.030 176.039 176.094 -0.042 0.000 1.016 211 V CA -0.804 61.487 62.300 -0.014 0.000 0.832 211 V CB 1.442 33.214 31.823 -0.085 0.000 0.999 211 V HN 0.737 nan 8.190 nan 0.000 0.439 212 V N 4.426 124.325 119.914 -0.025 0.000 2.385 212 V HA 0.672 4.788 4.120 -0.007 0.000 0.269 212 V C 0.636 176.708 176.094 -0.037 0.000 1.043 212 V CA -0.037 62.235 62.300 -0.047 0.000 0.906 212 V CB 1.191 32.983 31.823 -0.053 0.000 0.995 212 V HN 0.971 nan 8.190 nan 0.000 0.467 213 A N 3.069 125.863 122.820 -0.043 0.000 3.317 213 A HA 0.501 4.816 4.320 -0.007 0.000 0.307 213 A C 0.753 178.318 177.584 -0.031 0.000 1.003 213 A CA 0.184 52.206 52.037 -0.024 0.000 0.882 213 A CB 0.452 19.446 19.000 -0.009 0.000 1.136 213 A HN 0.832 nan 8.150 nan 0.000 0.488 214 T N -2.291 112.236 114.554 -0.044 0.000 3.105 214 T HA 0.488 4.834 4.350 -0.007 0.000 0.253 214 T C 1.094 175.766 174.700 -0.048 0.000 1.047 214 T CA 0.807 62.873 62.100 -0.057 0.000 0.944 214 T CB -0.275 68.541 68.868 -0.085 0.000 1.016 214 T HN 2.158 nan 8.240 nan 0.000 0.544 215 G N 0.474 109.248 108.800 -0.044 0.000 2.752 215 G HA2 0.173 4.129 3.960 -0.007 0.000 0.234 215 G HA3 0.173 4.129 3.960 -0.007 0.000 0.234 215 G C 0.236 175.072 174.900 -0.106 0.000 1.367 215 G CA -0.572 44.483 45.100 -0.076 0.000 0.879 215 G HN 0.952 nan 8.290 nan 0.000 0.563 216 G N -1.554 107.119 108.800 -0.212 0.000 2.653 216 G HA2 0.617 4.573 3.960 -0.007 0.000 0.265 216 G HA3 0.617 4.573 3.960 -0.007 0.000 0.265 216 G C 0.190 175.007 174.900 -0.138 0.000 1.237 216 G CA 0.315 45.242 45.100 -0.287 0.000 0.946 216 G HN 1.777 nan 8.290 nan 0.000 0.522 217 Y N -1.872 118.344 120.300 -0.140 0.000 2.557 217 Y HA 0.525 5.071 4.550 -0.006 0.000 0.352 217 Y C 1.450 177.324 175.900 -0.043 0.000 0.918 217 Y CA -0.812 57.243 58.100 -0.076 0.000 1.232 217 Y CB 0.194 38.629 38.460 -0.042 0.000 1.235 217 Y HN 0.451 nan 8.280 nan 0.000 0.596 218 G N 1.136 109.833 108.800 -0.173 0.000 2.448 218 G HA2 -0.168 3.788 3.960 -0.007 0.000 0.219 218 G HA3 -0.168 3.788 3.960 -0.007 0.000 0.219 218 G C 1.655 176.564 174.900 0.014 0.000 1.127 218 G CA 0.149 45.163 45.100 -0.142 0.000 0.766 218 G HN 0.273 nan 8.290 nan 0.000 0.552 219 R N 0.836 121.353 120.500 0.028 0.000 2.346 219 R HA -0.008 4.328 4.340 -0.007 0.000 0.199 219 R C 2.435 178.801 176.300 0.110 0.000 1.015 219 R CA 1.109 57.247 56.100 0.063 0.000 1.058 219 R CB -0.852 29.484 30.300 0.060 0.000 0.921 219 R HN 0.562 nan 8.270 nan 0.000 0.475 220 T N -2.877 111.766 114.554 0.149 0.000 2.995 220 T HA -0.038 4.308 4.350 -0.007 0.000 0.269 220 T C 0.716 175.382 174.700 -0.056 0.000 1.091 220 T CA 0.780 62.920 62.100 0.066 0.000 1.128 220 T CB -0.123 68.799 68.868 0.090 0.000 0.891 220 T HN 0.025 nan 8.240 nan 0.000 0.492 221 Y N -0.856 119.498 120.300 0.089 0.000 2.534 221 Y HA 0.521 5.067 4.550 -0.006 0.000 0.329 221 Y C 0.881 176.868 175.900 0.144 0.000 1.154 221 Y CA -2.153 56.021 58.100 0.123 0.000 1.192 221 Y CB 0.790 39.294 38.460 0.075 0.000 1.275 221 Y HN -0.081 nan 8.280 nan 0.000 0.491 222 F N 0.252 120.335 119.950 0.220 0.000 2.163 222 F HA -0.004 4.519 4.527 -0.007 0.000 0.297 222 F C 1.108 176.970 175.800 0.103 0.000 1.094 222 F CA 1.147 59.228 58.000 0.134 0.000 1.290 222 F CB 0.091 39.162 39.000 0.118 0.000 1.017 222 F HN 0.288 nan 8.300 nan 0.000 0.483 223 S N 0.998 116.766 115.700 0.114 0.000 2.520 223 S HA 0.537 5.002 4.470 -0.007 0.000 0.324 223 S C -0.724 173.851 174.600 -0.042 0.000 1.069 223 S CA -0.629 57.545 58.200 -0.042 0.000 1.121 223 S CB -0.347 62.906 63.200 0.088 0.000 0.971 223 S HN 0.446 nan 8.310 nan 0.000 0.463 224 C N 2.692 121.921 119.300 -0.119 0.000 2.898 224 C HA 0.758 5.214 4.460 -0.007 0.000 0.304 224 C C 1.675 176.576 174.990 -0.148 0.000 1.237 224 C CA -0.058 58.876 59.018 -0.139 0.000 1.529 224 C CB 0.682 28.339 27.740 -0.138 0.000 2.021 224 C HN 0.781 nan 8.230 nan 0.000 0.474 225 T N -0.437 114.049 114.554 -0.114 0.000 3.043 225 T HA 0.099 4.445 4.350 -0.007 0.000 0.263 225 T C 0.807 175.460 174.700 -0.078 0.000 1.094 225 T CA 1.044 63.096 62.100 -0.080 0.000 1.127 225 T CB -0.656 68.236 68.868 0.039 0.000 0.905 225 T HN 1.207 nan 8.240 nan 0.000 0.490 226 S N 1.563 117.163 115.700 -0.167 0.000 2.600 226 S HA 0.664 5.130 4.470 -0.007 0.000 0.265 226 S C 0.578 175.055 174.600 -0.206 0.000 1.325 226 S CA -0.668 57.360 58.200 -0.285 0.000 1.002 226 S CB 0.563 63.471 63.200 -0.486 0.000 0.921 226 S HN 0.707 nan 8.310 nan 0.000 0.554 227 A N 0.680 123.387 122.820 -0.189 0.000 2.327 227 A HA 0.269 4.585 4.320 -0.007 0.000 0.255 227 A C 1.234 178.737 177.584 -0.134 0.000 1.099 227 A CA -0.364 51.625 52.037 -0.080 0.000 0.801 227 A CB -0.406 18.663 19.000 0.116 0.000 1.062 227 A HN 0.998 nan 8.150 nan 0.000 0.496 228 H N 0.246 119.320 119.070 0.008 0.000 2.489 228 H HA -0.086 4.466 4.556 -0.006 0.000 0.293 228 H C 1.774 177.117 175.328 0.025 0.000 1.066 228 H CA 2.051 58.106 56.048 0.011 0.000 1.305 228 H CB -0.243 29.536 29.762 0.029 0.000 1.386 228 H HN 0.776 nan 8.280 nan 0.000 0.551 229 T N -2.183 112.450 114.554 0.132 0.000 3.122 229 T HA 0.122 4.467 4.350 -0.007 0.000 0.250 229 T C 0.812 175.532 174.700 0.034 0.000 1.067 229 T CA -0.280 61.882 62.100 0.103 0.000 0.966 229 T CB -0.011 68.926 68.868 0.115 0.000 1.002 229 T HN -0.070 nan 8.240 nan 0.000 0.542 230 S N 3.150 118.833 115.700 -0.029 0.000 3.483 230 S HA 0.283 4.749 4.470 -0.007 0.000 0.274 230 S C 1.028 175.619 174.600 -0.014 0.000 1.289 230 S CA -0.554 57.592 58.200 -0.091 0.000 0.938 230 S CB -0.164 62.888 63.200 -0.246 0.000 1.453 230 S HN 0.716 nan 8.310 nan 0.000 0.494 231 T N -1.740 112.835 114.554 0.035 0.000 3.252 231 T HA 0.383 4.729 4.350 -0.007 0.000 0.286 231 T C 1.046 175.801 174.700 0.092 0.000 1.013 231 T CA -0.056 62.094 62.100 0.084 0.000 0.914 231 T CB 0.157 69.089 68.868 0.107 0.000 1.131 231 T HN 0.617 nan 8.240 nan 0.000 0.529 232 G N 2.350 111.209 108.800 0.100 0.000 2.395 232 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.292 232 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.292 232 G C 0.447 175.347 174.900 0.001 0.000 0.953 232 G CA 0.438 45.595 45.100 0.095 0.000 1.207 232 G HN 0.550 nan 8.290 nan 0.000 0.503 233 D N 0.196 120.577 120.400 -0.031 0.000 2.137 233 D HA -0.058 4.578 4.640 -0.007 0.000 0.202 233 D C 2.475 178.717 176.300 -0.097 0.000 0.970 233 D CA 1.340 55.293 54.000 -0.077 0.000 0.837 233 D CB -0.409 40.270 40.800 -0.202 0.000 0.981 233 D HN 0.520 nan 8.370 nan 0.000 0.475 234 G N 0.785 109.527 108.800 -0.097 0.000 2.408 234 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.217 234 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.217 234 G C 1.673 176.526 174.900 -0.078 0.000 1.150 234 G CA 1.332 46.378 45.100 -0.090 0.000 0.776 234 G HN 0.196 nan 8.290 nan 0.000 0.542 235 T N 1.906 116.416 114.554 -0.074 0.000 2.684 235 T HA -0.088 4.258 4.350 -0.007 0.000 0.267 235 T C 2.794 177.429 174.700 -0.108 0.000 1.036 235 T CA 1.677 63.716 62.100 -0.101 0.000 1.148 235 T CB -0.445 68.335 68.868 -0.146 0.000 0.863 235 T HN 0.369 nan 8.240 nan 0.000 0.436 236 A N 1.370 124.137 122.820 -0.089 0.000 1.902 236 A HA -0.024 4.292 4.320 -0.007 0.000 0.217 236 A C 2.369 179.925 177.584 -0.047 0.000 1.181 236 A CA 1.585 53.585 52.037 -0.062 0.000 0.623 236 A CB -0.764 18.220 19.000 -0.026 0.000 0.818 236 A HN 0.477 nan 8.150 nan 0.000 0.443 237 M N -0.784 118.785 119.600 -0.051 0.000 2.202 237 M HA -0.137 4.339 4.480 -0.007 0.000 0.262 237 M C 2.026 178.297 176.300 -0.048 0.000 1.063 237 M CA 1.247 56.519 55.300 -0.045 0.000 1.097 237 M CB -0.405 32.159 32.600 -0.060 0.000 1.382 237 M HN 0.253 nan 8.290 nan 0.000 0.413 238 V N 0.159 120.035 119.914 -0.063 0.000 2.307 238 V HA -0.222 3.894 4.120 -0.007 0.000 0.245 238 V C 2.459 178.516 176.094 -0.061 0.000 1.045 238 V CA 2.344 64.603 62.300 -0.067 0.000 1.024 238 V CB -1.085 30.686 31.823 -0.087 0.000 0.651 238 V HN 0.597 nan 8.190 nan 0.000 0.449 239 T N -1.569 112.943 114.554 -0.071 0.000 2.995 239 T HA -0.122 4.224 4.350 -0.007 0.000 0.269 239 T C 1.870 176.556 174.700 -0.023 0.000 1.091 239 T CA 0.726 62.790 62.100 -0.060 0.000 1.128 239 T CB -0.284 68.529 68.868 -0.090 0.000 0.891 239 T HN 0.362 nan 8.240 nan 0.000 0.492 240 R N 0.928 121.417 120.500 -0.018 0.000 2.235 240 R HA 0.281 4.617 4.340 -0.007 0.000 0.213 240 R C 2.314 178.613 176.300 -0.001 0.000 1.059 240 R CA 0.783 56.882 56.100 -0.002 0.000 0.997 240 R CB -0.202 30.099 30.300 0.002 0.000 0.884 240 R HN 0.480 nan 8.270 nan 0.000 0.462 241 A N -0.175 122.641 122.820 -0.007 0.000 2.275 241 A HA 0.253 4.569 4.320 -0.007 0.000 0.212 241 A C 1.350 178.943 177.584 0.015 0.000 1.201 241 A CA 0.650 52.685 52.037 -0.003 0.000 0.843 241 A CB 0.154 19.145 19.000 -0.015 0.000 0.873 241 A HN 0.383 nan 8.150 nan 0.000 0.492 242 G N -1.109 107.710 108.800 0.032 0.000 2.159 242 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.256 242 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.256 242 G C 0.115 175.114 174.900 0.166 0.000 0.977 242 G CA 0.401 45.554 45.100 0.087 0.000 0.652 242 G HN 0.446 nan 8.290 nan 0.000 0.531 243 L N 2.064 123.328 121.223 0.067 0.000 2.418 243 L HA 0.482 4.818 4.340 -0.007 0.000 0.265 243 L C -1.323 175.456 176.870 -0.151 0.000 1.143 243 L CA -2.173 52.684 54.840 0.028 0.000 0.809 243 L CB 0.854 42.897 42.059 -0.026 0.000 1.124 243 L HN -0.031 nan 8.230 nan 0.000 0.456 244 P HA 0.154 nan 4.420 nan 0.000 0.277 244 P C -1.144 175.924 177.300 -0.387 0.000 1.240 244 P CA -0.526 62.135 63.100 -0.732 0.000 0.798 244 P CB 1.164 32.387 31.700 -0.796 0.000 0.979 245 C N 1.232 120.310 119.300 -0.371 0.000 2.454 245 C HA 0.497 4.953 4.460 -0.007 0.000 0.336 245 C C 0.277 175.153 174.990 -0.190 0.000 1.189 245 C CA -0.153 58.729 59.018 -0.227 0.000 1.877 245 C CB 1.233 28.858 27.740 -0.192 0.000 2.348 245 C HN 0.566 nan 8.230 nan 0.000 0.508 246 Q N 0.873 120.602 119.800 -0.118 0.000 2.312 246 Q HA 0.257 4.593 4.340 -0.007 0.000 0.263 246 Q C -0.667 175.357 176.000 0.040 0.000 0.995 246 Q CA -0.199 55.560 55.803 -0.072 0.000 0.853 246 Q CB 0.906 29.560 28.738 -0.140 0.000 1.300 246 Q HN 0.802 nan 8.270 nan 0.000 0.448 247 D N 2.677 123.165 120.400 0.147 0.000 2.737 247 D HA -0.231 4.405 4.640 -0.007 0.000 0.233 247 D C 0.603 177.127 176.300 0.373 0.000 1.155 247 D CA 0.735 54.955 54.000 0.367 0.000 0.667 247 D CB -0.815 40.158 40.800 0.288 0.000 1.060 247 D HN 0.650 nan 8.370 nan 0.000 0.427 248 L N 0.225 121.575 121.223 0.212 0.000 2.275 248 L HA -0.141 4.195 4.340 -0.007 0.000 0.215 248 L C 2.590 179.596 176.870 0.227 0.000 1.119 248 L CA 1.168 56.139 54.840 0.219 0.000 0.790 248 L CB -0.276 41.827 42.059 0.074 0.000 0.919 248 L HN 0.219 nan 8.230 nan 0.000 0.443 249 E N 0.518 120.777 120.200 0.099 0.000 2.347 249 E HA -0.179 4.167 4.350 -0.007 0.000 0.196 249 E C 0.297 176.843 176.600 -0.090 0.000 1.008 249 E CA 0.442 56.804 56.400 -0.062 0.000 0.852 249 E CB -0.288 29.204 29.700 -0.346 0.000 0.783 249 E HN 0.312 nan 8.360 nan 0.000 0.505 250 F N 2.040 122.066 119.950 0.127 0.000 2.509 250 F HA 0.199 4.722 4.527 -0.005 0.000 0.350 250 F C -0.101 175.780 175.800 0.135 0.000 1.220 250 F CA -0.426 57.663 58.000 0.149 0.000 1.151 250 F CB 0.827 39.911 39.000 0.140 0.000 1.379 250 F HN -0.283 nan 8.300 nan 0.000 0.610 251 V N 3.482 123.545 119.914 0.248 0.000 2.417 251 V HA 0.257 4.373 4.120 -0.007 0.000 0.291 251 V C -0.088 176.072 176.094 0.110 0.000 1.024 251 V CA -0.989 61.370 62.300 0.098 0.000 0.861 251 V CB 1.625 33.456 31.823 0.014 0.000 0.985 251 V HN 0.555 nan 8.190 nan 0.000 0.436 252 Q N 3.114 122.947 119.800 0.055 0.000 2.288 252 Q HA 0.404 4.740 4.340 -0.007 0.000 0.258 252 Q C -1.470 174.517 176.000 -0.022 0.000 0.957 252 Q CA -0.331 55.543 55.803 0.118 0.000 0.919 252 Q CB 0.699 29.546 28.738 0.183 0.000 1.185 252 Q HN 0.633 nan 8.270 nan 0.000 0.408 253 F N 3.213 123.167 119.950 0.006 0.000 2.313 253 F HA 0.170 4.693 4.527 -0.008 0.000 0.369 253 F C 0.110 175.915 175.800 0.009 0.000 1.109 253 F CA -0.605 57.392 58.000 -0.006 0.000 1.132 253 F CB 0.544 39.511 39.000 -0.054 0.000 1.291 253 F HN 0.620 nan 8.300 nan 0.000 0.496 254 H N 5.273 124.365 119.070 0.036 0.000 3.046 254 H HA 0.067 4.619 4.556 -0.006 0.000 0.303 254 H C -1.664 173.654 175.328 -0.017 0.000 1.002 254 H CA -1.074 54.916 56.048 -0.097 0.000 1.460 254 H CB 1.027 30.591 29.762 -0.331 0.000 1.493 254 H HN 0.321 nan 8.280 nan 0.000 0.559 255 P HA -0.107 nan 4.420 nan 0.000 0.216 255 P C -0.167 177.222 177.300 0.149 0.000 1.150 255 P CA 1.366 64.490 63.100 0.040 0.000 0.837 255 P CB 0.313 31.965 31.700 -0.079 0.000 0.786 256 T N -2.339 112.395 114.554 0.299 0.000 2.893 256 T HA 0.701 5.047 4.350 -0.007 0.000 0.324 256 T C 0.046 174.823 174.700 0.128 0.000 1.082 256 T CA -0.822 61.407 62.100 0.214 0.000 0.983 256 T CB 0.943 69.905 68.868 0.157 0.000 1.005 256 T HN 0.043 nan 8.240 nan 0.000 0.475 257 G N 3.008 111.853 108.800 0.075 0.000 2.719 257 G HA2 0.566 4.522 3.960 -0.007 0.000 0.298 257 G HA3 0.566 4.522 3.960 -0.007 0.000 0.298 257 G C -0.559 174.350 174.900 0.016 0.000 1.433 257 G CA -1.038 44.061 45.100 -0.002 0.000 1.034 257 G HN 0.745 nan 8.290 nan 0.000 0.517 258 I N 2.070 122.627 120.570 -0.022 0.000 2.821 258 I HA -0.059 4.107 4.170 -0.007 0.000 0.294 258 I C 1.528 177.647 176.117 0.004 0.000 1.210 258 I CA -0.075 61.218 61.300 -0.012 0.000 1.430 258 I CB 0.341 38.320 38.000 -0.035 0.000 1.356 258 I HN 0.670 nan 8.210 nan 0.000 0.563 259 Y N 6.406 126.644 120.300 -0.103 0.000 2.224 259 Y HA -0.122 4.424 4.550 -0.007 0.000 0.289 259 Y C 1.918 177.810 175.900 -0.012 0.000 1.146 259 Y CA 1.527 59.592 58.100 -0.058 0.000 1.182 259 Y CB -0.468 37.910 38.460 -0.137 0.000 0.983 259 Y HN 0.658 nan 8.280 nan 0.000 0.524 260 G N 0.219 108.899 108.800 -0.199 0.000 2.798 260 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.202 260 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.202 260 G C 1.698 176.467 174.900 -0.218 0.000 1.432 260 G CA 1.178 46.139 45.100 -0.232 0.000 0.861 260 G HN 0.577 nan 8.290 nan 0.000 0.598 261 A N -1.094 121.640 122.820 -0.143 0.000 2.168 261 A HA 0.418 4.734 4.320 -0.007 0.000 0.215 261 A C 1.997 179.424 177.584 -0.261 0.000 1.152 261 A CA 1.579 53.506 52.037 -0.183 0.000 0.716 261 A CB -0.499 18.371 19.000 -0.216 0.000 0.794 261 A HN 2.101 nan 8.150 nan 0.000 0.465 262 G N -2.302 106.350 108.800 -0.246 0.000 2.144 262 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.218 262 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.218 262 G C 0.301 175.070 174.900 -0.219 0.000 0.988 262 G CA -0.089 44.886 45.100 -0.209 0.000 0.659 262 G HN 0.569 nan 8.290 nan 0.000 0.522 263 C N -0.527 118.597 119.300 -0.293 0.000 2.713 263 C HA 0.672 5.128 4.460 -0.007 0.000 0.330 263 C C 0.874 175.761 174.990 -0.173 0.000 1.416 263 C CA 0.117 58.958 59.018 -0.295 0.000 2.351 263 C CB 0.716 28.171 27.740 -0.474 0.000 2.388 263 C HN 0.762 nan 8.230 nan 0.000 0.729 264 L N 2.078 123.214 121.223 -0.145 0.000 2.341 264 L HA 0.716 5.052 4.340 -0.007 0.000 0.278 264 L C -0.415 176.398 176.870 -0.094 0.000 1.005 264 L CA -0.175 54.587 54.840 -0.129 0.000 0.818 264 L CB 0.901 42.887 42.059 -0.122 0.000 1.259 264 L HN 0.683 nan 8.230 nan 0.000 0.418 265 I N 1.002 121.523 120.570 -0.081 0.000 2.437 265 I HA 0.521 4.687 4.170 -0.007 0.000 0.298 265 I C 0.482 176.581 176.117 -0.031 0.000 0.984 265 I CA -0.401 60.882 61.300 -0.029 0.000 1.214 265 I CB 1.627 39.633 38.000 0.010 0.000 1.365 265 I HN 0.641 nan 8.210 nan 0.000 0.469 266 T N 1.955 116.526 114.554 0.028 0.000 2.855 266 T HA 0.001 4.347 4.350 -0.007 0.000 0.314 266 T C 0.927 175.694 174.700 0.111 0.000 1.077 266 T CA 0.203 62.360 62.100 0.095 0.000 1.095 266 T CB 0.692 69.649 68.868 0.148 0.000 0.987 266 T HN 0.934 nan 8.240 nan 0.000 0.546 267 E N 1.436 121.718 120.200 0.136 0.000 2.347 267 E HA 0.035 4.381 4.350 -0.007 0.000 0.196 267 E C 1.992 178.320 176.600 -0.453 0.000 1.008 267 E CA 0.745 57.030 56.400 -0.191 0.000 0.852 267 E CB -0.678 28.795 29.700 -0.379 0.000 0.783 267 E HN 0.896 nan 8.360 nan 0.000 0.505 268 G N 0.197 108.912 108.800 -0.141 0.000 2.498 268 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.219 268 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.219 268 G C 1.486 176.380 174.900 -0.009 0.000 1.119 268 G CA 0.724 45.837 45.100 0.021 0.000 0.766 268 G HN 0.368 nan 8.290 nan 0.000 0.552 269 C N -0.017 119.269 119.300 -0.023 0.000 2.432 269 C HA 0.011 4.467 4.460 -0.007 0.000 0.277 269 C C 2.914 177.875 174.990 -0.048 0.000 1.249 269 C CA 0.731 59.740 59.018 -0.016 0.000 1.725 269 C CB -0.741 26.999 27.740 -0.000 0.000 2.028 269 C HN 0.477 nan 8.230 nan 0.000 0.477 270 R N 0.403 120.837 120.500 -0.111 0.000 2.148 270 R HA 0.001 4.337 4.340 -0.007 0.000 0.223 270 R C 2.434 178.647 176.300 -0.145 0.000 1.088 270 R CA 1.242 57.264 56.100 -0.131 0.000 0.985 270 R CB -0.532 29.654 30.300 -0.189 0.000 0.880 270 R HN 0.634 nan 8.270 nan 0.000 0.451 271 G N 0.991 109.672 108.800 -0.199 0.000 2.408 271 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.217 271 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.217 271 G C 1.221 176.119 174.900 -0.004 0.000 1.150 271 G CA 0.384 45.403 45.100 -0.135 0.000 0.776 271 G HN 0.187 nan 8.290 nan 0.000 0.542 272 E N 0.072 120.291 120.200 0.032 0.000 2.076 272 E HA 0.081 4.426 4.350 -0.007 0.000 0.190 272 E C 1.718 178.355 176.600 0.062 0.000 0.979 272 E CA 1.097 57.543 56.400 0.077 0.000 0.807 272 E CB 0.127 29.877 29.700 0.083 0.000 0.761 272 E HN 0.441 nan 8.360 nan 0.000 0.454 273 G N 0.675 109.497 108.800 0.038 0.000 3.977 273 G HA2 0.054 4.010 3.960 -0.007 0.000 0.224 273 G HA3 0.054 4.010 3.960 -0.007 0.000 0.224 273 G C 0.164 175.115 174.900 0.085 0.000 0.978 273 G CA -0.230 44.910 45.100 0.066 0.000 1.222 273 G HN 0.320 nan 8.290 nan 0.000 0.696 274 G N 0.278 109.096 108.800 0.030 0.000 2.415 274 G HA2 0.576 4.532 3.960 -0.007 0.000 0.269 274 G HA3 0.576 4.532 3.960 -0.007 0.000 0.269 274 G C -0.130 174.804 174.900 0.057 0.000 1.209 274 G CA -0.292 44.829 45.100 0.034 0.000 0.835 274 G HN 0.275 nan 8.290 nan 0.000 0.534 275 I N 1.136 121.774 120.570 0.112 0.000 2.646 275 I HA 0.375 4.541 4.170 -0.007 0.000 0.299 275 I C -0.723 175.444 176.117 0.083 0.000 1.036 275 I CA -1.119 60.233 61.300 0.085 0.000 1.074 275 I CB 1.772 39.848 38.000 0.128 0.000 1.258 275 I HN 0.146 nan 8.210 nan 0.000 0.430 276 L N 5.672 126.907 121.223 0.021 0.000 2.282 276 L HA 0.480 4.816 4.340 -0.007 0.000 0.288 276 L C -0.382 176.665 176.870 0.295 0.000 1.033 276 L CA -0.103 54.804 54.840 0.112 0.000 0.807 276 L CB 1.148 43.152 42.059 -0.093 0.000 1.209 276 L HN 0.323 nan 8.230 nan 0.000 0.423 277 I N 4.200 125.042 120.570 0.453 0.000 2.433 277 I HA 0.403 4.569 4.170 -0.007 0.000 0.292 277 I C 0.268 176.631 176.117 0.409 0.000 1.001 277 I CA -0.297 61.255 61.300 0.420 0.000 1.119 277 I CB 1.378 39.518 38.000 0.233 0.000 1.289 277 I HN 0.708 nan 8.210 nan 0.000 0.438 278 N N 3.374 122.229 118.700 0.258 0.000 2.694 278 N HA 0.215 4.951 4.740 -0.007 0.000 0.303 278 N C 1.155 176.690 175.510 0.042 0.000 1.364 278 N CA 0.161 53.181 53.050 -0.050 0.000 0.862 278 N CB -0.547 37.745 38.487 -0.326 0.000 1.107 278 N HN 0.460 nan 8.380 nan 0.000 0.512 279 S N -1.349 114.335 115.700 -0.026 0.000 2.355 279 S HA -0.205 4.261 4.470 -0.007 0.000 0.222 279 S C 1.744 176.361 174.600 0.029 0.000 1.031 279 S CA 1.175 59.376 58.200 0.001 0.000 0.993 279 S CB -0.718 62.461 63.200 -0.036 0.000 0.859 279 S HN 0.657 nan 8.310 nan 0.000 0.453 280 Q N 1.246 121.062 119.800 0.027 0.000 2.123 280 Q HA 0.121 4.457 4.340 -0.007 0.000 0.199 280 Q C 1.471 177.496 176.000 0.041 0.000 0.966 280 Q CA 1.174 56.995 55.803 0.030 0.000 0.845 280 Q CB -0.235 28.520 28.738 0.029 0.000 0.907 280 Q HN 0.852 nan 8.270 nan 0.000 0.439 281 G N 0.746 109.586 108.800 0.067 0.000 2.192 281 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.193 281 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.193 281 G C -0.182 174.767 174.900 0.082 0.000 0.999 281 G CA 0.119 45.259 45.100 0.066 0.000 0.659 281 G HN 0.406 nan 8.290 nan 0.000 0.503 282 E N 0.650 120.912 120.200 0.103 0.000 2.383 282 E HA 0.313 4.659 4.350 -0.007 0.000 0.264 282 E C 0.592 177.298 176.600 0.177 0.000 1.050 282 E CA -0.714 55.754 56.400 0.112 0.000 0.896 282 E CB 0.365 30.129 29.700 0.108 0.000 0.982 282 E HN 0.294 nan 8.360 nan 0.000 0.424 283 R N 4.583 125.150 120.500 0.111 0.000 2.488 283 R HA -0.012 4.324 4.340 -0.007 0.000 0.306 283 R C 0.698 177.054 176.300 0.094 0.000 1.271 283 R CA -0.017 56.127 56.100 0.073 0.000 1.022 283 R CB -0.423 29.879 30.300 0.003 0.000 1.054 283 R HN 0.532 nan 8.270 nan 0.000 0.500 284 F N 2.401 122.405 119.950 0.091 0.000 2.661 284 F HA 0.023 4.548 4.527 -0.004 0.000 0.298 284 F C 1.110 177.041 175.800 0.217 0.000 1.137 284 F CA 0.012 58.099 58.000 0.144 0.000 1.454 284 F CB 0.059 39.157 39.000 0.164 0.000 1.103 284 F HN 0.309 nan 8.300 nan 0.000 0.577 285 M N 0.853 120.173 119.600 -0.467 0.000 2.492 285 M HA -0.021 4.455 4.480 -0.007 0.000 0.262 285 M C 1.923 178.196 176.300 -0.045 0.000 1.090 285 M CA 0.884 55.991 55.300 -0.321 0.000 1.110 285 M CB -0.960 31.360 32.600 -0.467 0.000 1.407 285 M HN 0.433 nan 8.290 nan 0.000 0.470 286 E N -0.114 120.076 120.200 -0.017 0.000 2.371 286 E HA -0.094 4.252 4.350 -0.007 0.000 0.194 286 E C 2.045 178.676 176.600 0.053 0.000 1.012 286 E CA 0.218 56.630 56.400 0.020 0.000 0.860 286 E CB 0.303 30.005 29.700 0.005 0.000 0.811 286 E HN 0.340 nan 8.360 nan 0.000 0.502 287 R N -0.889 119.663 120.500 0.086 0.000 2.153 287 R HA -0.096 4.240 4.340 -0.007 0.000 0.218 287 R C 1.169 177.443 176.300 -0.043 0.000 1.072 287 R CA 1.043 57.159 56.100 0.027 0.000 0.990 287 R CB 0.143 30.466 30.300 0.038 0.000 0.889 287 R HN 0.210 nan 8.270 nan 0.000 0.452 288 Y N -0.740 119.591 120.300 0.052 0.000 2.222 288 Y HA 0.299 4.844 4.550 -0.008 0.000 0.290 288 Y C 0.725 176.655 175.900 0.051 0.000 1.123 288 Y CA 0.552 58.689 58.100 0.062 0.000 1.120 288 Y CB 0.206 38.710 38.460 0.074 0.000 1.060 288 Y HN -0.025 nan 8.280 nan 0.000 0.508 289 A N 0.600 123.545 122.820 0.207 0.000 2.267 289 A HA 0.433 4.749 4.320 -0.007 0.000 0.315 289 A C -2.239 175.398 177.584 0.089 0.000 1.297 289 A CA -1.439 50.682 52.037 0.140 0.000 0.865 289 A CB 0.495 19.569 19.000 0.122 0.000 1.165 289 A HN 0.093 nan 8.150 nan 0.000 0.513 290 P HA -0.039 nan 4.420 nan 0.000 0.217 290 P C 1.454 178.786 177.300 0.054 0.000 1.154 290 P CA 0.671 63.804 63.100 0.055 0.000 0.841 290 P CB 0.205 31.933 31.700 0.047 0.000 0.790 291 V N 0.385 120.347 119.914 0.081 0.000 2.273 291 V HA -0.090 4.026 4.120 -0.007 0.000 0.242 291 V C 2.436 178.577 176.094 0.078 0.000 1.035 291 V CA 2.330 64.681 62.300 0.084 0.000 1.013 291 V CB -1.731 30.158 31.823 0.110 0.000 0.652 291 V HN 0.053 nan 8.190 nan 0.000 0.452 292 A N -1.827 121.054 122.820 0.103 0.000 2.132 292 A HA 0.109 4.425 4.320 -0.007 0.000 0.213 292 A C 1.235 178.790 177.584 -0.048 0.000 1.154 292 A CA 0.684 52.731 52.037 0.016 0.000 0.753 292 A CB -0.079 18.876 19.000 -0.074 0.000 0.826 292 A HN 0.577 nan 8.150 nan 0.000 0.469 293 K N -1.238 119.148 120.400 -0.023 0.000 1.898 293 K HA -0.264 4.052 4.320 -0.007 0.000 0.256 293 K C 0.422 176.956 176.600 -0.110 0.000 1.652 293 K CA 1.528 57.784 56.287 -0.052 0.000 0.589 293 K CB -1.088 31.383 32.500 -0.048 0.000 0.785 293 K HN 0.531 nan 8.250 nan 0.000 0.824 294 D N 0.474 120.792 120.400 -0.137 0.000 2.378 294 D HA -0.042 4.594 4.640 -0.007 0.000 0.222 294 D C 0.862 177.049 176.300 -0.188 0.000 0.980 294 D CA 0.675 54.566 54.000 -0.183 0.000 0.907 294 D CB 0.036 40.727 40.800 -0.181 0.000 0.899 294 D HN 0.221 nan 8.370 nan 0.000 0.527 295 L N 0.254 121.370 121.223 -0.178 0.000 3.064 295 L HA 0.540 4.876 4.340 -0.007 0.000 0.233 295 L C 0.075 176.786 176.870 -0.265 0.000 1.333 295 L CA -0.632 54.080 54.840 -0.214 0.000 1.140 295 L CB -0.502 41.450 42.059 -0.177 0.000 1.519 295 L HN 0.128 nan 8.230 nan 0.000 0.493 296 A N -1.062 121.578 122.820 -0.299 0.000 2.298 296 A HA 0.741 5.057 4.320 -0.007 0.000 0.302 296 A C 0.463 177.800 177.584 -0.411 0.000 1.177 296 A CA -0.474 51.288 52.037 -0.457 0.000 0.912 296 A CB 0.418 19.212 19.000 -0.344 0.000 1.331 296 A HN 0.309 nan 8.150 nan 0.000 0.504 297 S N -0.380 115.034 115.700 -0.477 0.000 2.573 297 S HA 0.104 4.570 4.470 -0.007 0.000 0.277 297 S C 1.408 175.911 174.600 -0.163 0.000 1.346 297 S CA -0.342 57.712 58.200 -0.243 0.000 1.034 297 S CB 0.467 63.610 63.200 -0.095 0.000 0.879 297 S HN 0.597 nan 8.310 nan 0.000 0.528 298 R N 1.460 121.877 120.500 -0.137 0.000 2.152 298 R HA -0.125 4.211 4.340 -0.007 0.000 0.232 298 R C 1.615 177.867 176.300 -0.080 0.000 1.117 298 R CA 1.552 57.564 56.100 -0.147 0.000 0.981 298 R CB -0.379 29.826 30.300 -0.157 0.000 0.870 298 R HN 0.769 nan 8.270 nan 0.000 0.451 299 D N 0.170 120.552 120.400 -0.030 0.000 2.224 299 D HA -0.079 4.557 4.640 -0.007 0.000 0.205 299 D C 1.682 177.958 176.300 -0.040 0.000 0.965 299 D CA 0.747 54.741 54.000 -0.010 0.000 0.852 299 D CB -0.114 40.713 40.800 0.045 0.000 0.947 299 D HN 0.081 nan 8.370 nan 0.000 0.494 300 V N 0.607 120.501 119.914 -0.033 0.000 2.500 300 V HA -0.104 4.012 4.120 -0.007 0.000 0.243 300 V C 2.861 178.900 176.094 -0.091 0.000 1.039 300 V CA 0.693 62.979 62.300 -0.024 0.000 1.053 300 V CB 0.024 31.870 31.823 0.038 0.000 0.695 300 V HN 0.066 nan 8.190 nan 0.000 0.463 301 V N 1.383 121.224 119.914 -0.122 0.000 2.307 301 V HA -0.197 3.919 4.120 -0.007 0.000 0.245 301 V C 2.742 178.768 176.094 -0.113 0.000 1.045 301 V CA 2.251 64.462 62.300 -0.149 0.000 1.024 301 V CB -0.905 30.816 31.823 -0.170 0.000 0.651 301 V HN 0.721 nan 8.190 nan 0.000 0.449 302 S N 0.617 116.262 115.700 -0.092 0.000 2.402 302 S HA -0.230 4.236 4.470 -0.007 0.000 0.229 302 S C 2.034 176.579 174.600 -0.091 0.000 1.021 302 S CA 1.308 59.474 58.200 -0.056 0.000 0.974 302 S CB -0.469 62.716 63.200 -0.025 0.000 0.800 302 S HN 0.432 nan 8.310 nan 0.000 0.484 303 R N 1.868 122.282 120.500 -0.143 0.000 2.105 303 R HA 0.027 4.363 4.340 -0.007 0.000 0.239 303 R C 2.357 178.642 176.300 -0.025 0.000 1.135 303 R CA 1.853 57.862 56.100 -0.151 0.000 0.967 303 R CB -0.938 29.283 30.300 -0.132 0.000 0.861 303 R HN 0.527 nan 8.270 nan 0.000 0.442 304 S N -0.116 115.441 115.700 -0.238 0.000 2.345 304 S HA -0.113 4.353 4.470 -0.007 0.000 0.220 304 S C 1.915 176.449 174.600 -0.110 0.000 1.031 304 S CA 1.618 59.476 58.200 -0.570 0.000 0.996 304 S CB -0.202 62.446 63.200 -0.920 0.000 0.882 304 S HN 0.283 nan 8.310 nan 0.000 0.445 305 M N 1.240 120.864 119.600 0.039 0.000 2.117 305 M HA -0.096 4.380 4.480 -0.007 0.000 0.262 305 M C 2.289 178.604 176.300 0.024 0.000 1.065 305 M CA 1.387 56.730 55.300 0.072 0.000 1.114 305 M CB -1.094 31.584 32.600 0.130 0.000 1.361 305 M HN 0.266 nan 8.290 nan 0.000 0.408 306 T N 0.837 115.434 114.554 0.072 0.000 2.867 306 T HA -0.087 4.259 4.350 -0.007 0.000 0.268 306 T C 1.688 176.465 174.700 0.128 0.000 1.057 306 T CA 0.931 63.101 62.100 0.116 0.000 1.136 306 T CB -0.191 68.768 68.868 0.152 0.000 0.874 306 T HN 0.187 nan 8.240 nan 0.000 0.466 307 L N 0.997 122.323 121.223 0.171 0.000 2.240 307 L HA 0.124 4.460 4.340 -0.007 0.000 0.211 307 L C 2.342 179.208 176.870 -0.008 0.000 1.106 307 L CA 1.349 56.201 54.840 0.019 0.000 0.793 307 L CB -0.416 41.690 42.059 0.079 0.000 0.927 307 L HN 0.050 nan 8.230 nan 0.000 0.446 308 E N -0.155 120.038 120.200 -0.012 0.000 2.153 308 E HA -0.181 4.165 4.350 -0.007 0.000 0.194 308 E C 2.154 178.689 176.600 -0.108 0.000 0.988 308 E CA 1.542 57.891 56.400 -0.086 0.000 0.811 308 E CB -0.116 29.430 29.700 -0.256 0.000 0.746 308 E HN 0.593 nan 8.360 nan 0.000 0.466 309 I N 0.702 121.216 120.570 -0.094 0.000 2.353 309 I HA -0.185 3.981 4.170 -0.007 0.000 0.248 309 I C 2.167 178.235 176.117 -0.083 0.000 1.119 309 I CA 0.689 61.932 61.300 -0.095 0.000 1.417 309 I CB -0.221 37.734 38.000 -0.075 0.000 1.078 309 I HN -0.125 nan 8.210 nan 0.000 0.421 310 R N 1.084 121.535 120.500 -0.082 0.000 2.235 310 R HA -0.045 4.291 4.340 -0.007 0.000 0.213 310 R C 1.666 177.916 176.300 -0.084 0.000 1.059 310 R CA 0.718 56.762 56.100 -0.093 0.000 0.997 310 R CB -0.566 29.651 30.300 -0.139 0.000 0.884 310 R HN 0.442 nan 8.270 nan 0.000 0.462 311 E N -0.304 119.851 120.200 -0.074 0.000 2.358 311 E HA -0.001 4.344 4.350 -0.007 0.000 0.195 311 E C 1.246 177.809 176.600 -0.061 0.000 1.010 311 E CA 0.907 57.271 56.400 -0.061 0.000 0.856 311 E CB 0.076 29.748 29.700 -0.047 0.000 0.795 311 E HN 0.519 nan 8.360 nan 0.000 0.504 312 G N 1.687 110.445 108.800 -0.070 0.000 2.194 312 G HA2 -0.308 3.648 3.960 -0.007 0.000 0.236 312 G HA3 -0.308 3.648 3.960 -0.007 0.000 0.236 312 G C 0.379 175.232 174.900 -0.079 0.000 0.987 312 G CA -0.025 45.033 45.100 -0.069 0.000 0.635 312 G HN 0.249 nan 8.290 nan 0.000 0.520 313 R N 1.503 121.950 120.500 -0.088 0.000 3.206 313 R HA 0.443 4.779 4.340 -0.007 0.000 0.209 313 R C 1.178 177.397 176.300 -0.135 0.000 1.632 313 R CA 0.402 56.441 56.100 -0.102 0.000 1.234 313 R CB 0.063 30.297 30.300 -0.111 0.000 1.270 313 R HN 0.343 nan 8.270 nan 0.000 0.665 314 G N -0.492 108.228 108.800 -0.133 0.000 2.522 314 G HA2 0.281 4.237 3.960 -0.007 0.000 0.304 314 G HA3 0.281 4.237 3.960 -0.007 0.000 0.304 314 G C 0.283 175.068 174.900 -0.193 0.000 1.210 314 G CA -0.591 44.398 45.100 -0.185 0.000 0.960 314 G HN 0.540 nan 8.290 nan 0.000 0.497 315 C N -0.867 118.246 119.300 -0.312 0.000 4.049 315 C HA 0.427 4.883 4.460 -0.007 0.000 0.493 315 C C 1.619 176.362 174.990 -0.412 0.000 1.535 315 C CA 0.225 59.061 59.018 -0.303 0.000 2.218 315 C CB -0.011 27.464 27.740 -0.442 0.000 3.323 315 C HN 0.887 nan 8.230 nan 0.000 0.654 316 G N 1.653 110.017 108.800 -0.725 0.000 2.563 316 G HA2 0.412 4.368 3.960 -0.007 0.000 0.283 316 G HA3 0.412 4.368 3.960 -0.007 0.000 0.283 316 G C -1.431 173.289 174.900 -0.300 0.000 1.309 316 G CA -0.212 44.429 45.100 -0.765 0.000 1.022 316 G HN 0.114 nan 8.290 nan 0.000 0.501 317 P HA 0.016 nan 4.420 nan 0.000 0.219 317 P C 1.094 178.351 177.300 -0.072 0.000 1.150 317 P CA 1.093 64.160 63.100 -0.056 0.000 0.814 317 P CB 0.417 32.129 31.700 0.020 0.000 0.787 318 E N -0.851 119.283 120.200 -0.110 0.000 2.538 318 E HA 0.084 4.430 4.350 -0.007 0.000 0.207 318 E C -0.604 175.913 176.600 -0.137 0.000 1.002 318 E CA -0.182 56.168 56.400 -0.084 0.000 0.952 318 E CB -0.130 29.555 29.700 -0.026 0.000 1.031 318 E HN -0.068 nan 8.360 nan 0.000 0.476 319 K N 1.612 121.876 120.400 -0.228 0.000 4.868 319 K HA -0.175 4.141 4.320 -0.007 0.000 0.324 319 K C -0.798 175.649 176.600 -0.254 0.000 0.971 319 K CA 0.858 56.991 56.287 -0.257 0.000 1.034 319 K CB -0.952 31.451 32.500 -0.161 0.000 1.672 319 K HN 0.361 nan 8.250 nan 0.000 0.426 320 D N -1.595 118.573 120.400 -0.386 0.000 2.212 320 D HA -0.038 4.598 4.640 -0.007 0.000 0.311 320 D C 0.603 176.752 176.300 -0.251 0.000 1.091 320 D CA 0.434 54.279 54.000 -0.259 0.000 0.910 320 D CB -0.129 40.580 40.800 -0.152 0.000 1.707 320 D HN 0.629 nan 8.370 nan 0.000 0.522 321 H N -0.028 118.823 119.070 -0.365 0.000 2.544 321 H HA 0.700 5.252 4.556 -0.007 0.000 0.342 321 H C 0.049 175.181 175.328 -0.326 0.000 1.185 321 H CA -0.889 54.978 56.048 -0.301 0.000 1.264 321 H CB 1.750 31.295 29.762 -0.361 0.000 1.607 321 H HN -0.099 nan 8.280 nan 0.000 0.550 322 V N 0.080 119.964 119.914 -0.051 0.000 5.444 322 V HA 0.280 4.396 4.120 -0.007 0.000 0.274 322 V C -0.958 175.016 176.094 -0.199 0.000 1.471 322 V CA -0.562 61.659 62.300 -0.132 0.000 0.701 322 V CB -0.008 31.808 31.823 -0.011 0.000 1.362 322 V HN 0.699 nan 8.190 nan 0.000 0.406 323 Y N -0.557 119.844 120.300 0.168 0.000 2.544 323 Y HA 0.711 5.257 4.550 -0.007 0.000 0.342 323 Y C -0.853 175.141 175.900 0.156 0.000 1.062 323 Y CA -0.811 57.384 58.100 0.158 0.000 1.023 323 Y CB 1.965 40.513 38.460 0.146 0.000 1.308 323 Y HN 0.460 nan 8.280 nan 0.000 0.457 324 L N 3.073 124.495 121.223 0.331 0.000 2.372 324 L HA 0.590 4.926 4.340 -0.007 0.000 0.274 324 L C -1.080 175.884 176.870 0.156 0.000 0.988 324 L CA -0.416 54.544 54.840 0.199 0.000 0.833 324 L CB 1.522 43.660 42.059 0.132 0.000 1.236 324 L HN 0.712 nan 8.230 nan 0.000 0.410 325 Q N 4.134 124.011 119.800 0.129 0.000 2.257 325 Q HA 0.494 4.830 4.340 -0.007 0.000 0.255 325 Q C -0.678 175.335 176.000 0.022 0.000 0.920 325 Q CA -0.383 55.475 55.803 0.092 0.000 0.927 325 Q CB 1.431 30.245 28.738 0.126 0.000 1.229 325 Q HN 0.815 nan 8.270 nan 0.000 0.433 326 L N 3.191 124.398 121.223 -0.026 0.000 3.288 326 L HA 0.204 4.540 4.340 -0.007 0.000 0.293 326 L C 0.764 177.557 176.870 -0.128 0.000 1.294 326 L CA -0.158 54.594 54.840 -0.146 0.000 1.006 326 L CB 0.128 42.135 42.059 -0.087 0.000 1.407 326 L HN 0.807 nan 8.230 nan 0.000 0.592 327 H N 0.230 119.229 119.070 -0.120 0.000 2.428 327 H HA -0.105 4.447 4.556 -0.007 0.000 0.296 327 H C 2.256 177.577 175.328 -0.011 0.000 1.062 327 H CA 1.966 57.996 56.048 -0.030 0.000 1.350 327 H CB 0.444 30.227 29.762 0.036 0.000 1.403 327 H HN 0.480 nan 8.280 nan 0.000 0.533 328 H N -1.750 117.415 119.070 0.159 0.000 2.654 328 H HA 0.078 4.630 4.556 -0.007 0.000 0.264 328 H C 0.461 175.824 175.328 0.058 0.000 0.954 328 H CA -0.305 55.805 56.048 0.104 0.000 1.199 328 H CB -0.045 29.760 29.762 0.072 0.000 1.446 328 H HN 0.132 nan 8.280 nan 0.000 0.516 329 L N 3.512 124.563 121.223 -0.287 0.000 2.485 329 L HA 0.157 4.493 4.340 -0.007 0.000 0.275 329 L C -1.912 174.932 176.870 -0.042 0.000 1.207 329 L CA -1.401 53.356 54.840 -0.139 0.000 0.855 329 L CB 0.194 42.142 42.059 -0.184 0.000 1.114 329 L HN 0.085 nan 8.230 nan 0.000 0.485 330 P HA 0.072 nan 4.420 nan 0.000 0.265 330 P C -1.915 175.377 177.300 -0.013 0.000 1.193 330 P CA -0.808 62.294 63.100 0.004 0.000 0.765 330 P CB 0.083 31.792 31.700 0.015 0.000 0.823 331 P HA -0.172 nan 4.420 nan 0.000 0.216 331 P C 1.286 178.575 177.300 -0.018 0.000 1.153 331 P CA 1.351 64.438 63.100 -0.021 0.000 0.848 331 P CB -0.114 31.574 31.700 -0.019 0.000 0.787 332 E N 0.256 120.449 120.200 -0.012 0.000 2.274 332 E HA -0.201 4.145 4.350 -0.007 0.000 0.194 332 E C 1.938 178.529 176.600 -0.015 0.000 0.996 332 E CA 0.870 57.263 56.400 -0.013 0.000 0.840 332 E CB -0.802 28.892 29.700 -0.009 0.000 0.772 332 E HN 0.356 nan 8.360 nan 0.000 0.491 333 Q N 0.621 120.415 119.800 -0.010 0.000 2.172 333 Q HA 0.032 4.368 4.340 -0.007 0.000 0.200 333 Q C 1.601 177.595 176.000 -0.011 0.000 0.964 333 Q CA 0.481 56.279 55.803 -0.008 0.000 0.855 333 Q CB 0.111 28.853 28.738 0.007 0.000 0.918 333 Q HN 0.286 nan 8.270 nan 0.000 0.444 334 L N 0.231 121.445 121.223 -0.015 0.000 2.779 334 L HA 0.176 4.512 4.340 -0.007 0.000 0.239 334 L C 0.858 177.718 176.870 -0.016 0.000 1.245 334 L CA 0.053 54.884 54.840 -0.015 0.000 1.064 334 L CB 0.152 42.197 42.059 -0.024 0.000 1.350 334 L HN 0.181 nan 8.230 nan 0.000 0.455 335 A N -1.059 121.750 122.820 -0.019 0.000 2.010 335 A HA 0.160 4.476 4.320 -0.007 0.000 0.193 335 A C 1.546 179.114 177.584 -0.027 0.000 1.659 335 A CA 0.672 52.696 52.037 -0.021 0.000 1.175 335 A CB 0.377 19.364 19.000 -0.022 0.000 1.301 335 A HN 0.130 nan 8.150 nan 0.000 0.448 336 V N -3.523 116.369 119.914 -0.037 0.000 3.379 336 V HA 0.269 4.385 4.120 -0.007 0.000 0.249 336 V C 1.824 177.875 176.094 -0.072 0.000 1.184 336 V CA 0.564 62.830 62.300 -0.057 0.000 1.106 336 V CB -0.459 31.318 31.823 -0.077 0.000 0.826 336 V HN 0.273 nan 8.190 nan 0.000 0.465 337 R N 0.873 121.342 120.500 -0.051 0.000 2.103 337 R HA 0.461 4.797 4.340 -0.007 0.000 0.212 337 R C 0.549 176.865 176.300 0.026 0.000 1.107 337 R CA 0.719 56.804 56.100 -0.024 0.000 1.025 337 R CB 0.054 30.358 30.300 0.007 0.000 0.929 337 R HN 0.435 nan 8.270 nan 0.000 0.456 338 L N 2.530 123.764 121.223 0.020 0.000 2.502 338 L HA 0.299 4.635 4.340 -0.007 0.000 0.249 338 L C -1.993 174.884 176.870 0.011 0.000 1.446 338 L CA -1.117 53.740 54.840 0.029 0.000 0.887 338 L CB 2.247 44.328 42.059 0.037 0.000 1.126 338 L HN -0.079 nan 8.230 nan 0.000 0.509 339 P HA 0.068 nan 4.420 nan 0.000 0.245 339 P C 1.386 178.683 177.300 -0.005 0.000 1.199 339 P CA 0.418 63.514 63.100 -0.005 0.000 0.807 339 P CB 0.683 32.376 31.700 -0.013 0.000 1.002 340 G N 1.777 110.578 108.800 0.001 0.000 2.394 340 G HA2 -0.179 3.777 3.960 -0.007 0.000 0.215 340 G HA3 -0.179 3.777 3.960 -0.007 0.000 0.215 340 G C 1.461 176.367 174.900 0.009 0.000 1.165 340 G CA 0.703 45.801 45.100 -0.003 0.000 0.784 340 G HN 0.388 nan 8.290 nan 0.000 0.535 341 I N -1.376 119.205 120.570 0.018 0.000 2.928 341 I HA 0.101 4.267 4.170 -0.007 0.000 0.266 341 I C 2.425 178.555 176.117 0.021 0.000 1.234 341 I CA 0.996 62.310 61.300 0.024 0.000 1.483 341 I CB -0.089 37.926 38.000 0.026 0.000 1.097 341 I HN -0.082 nan 8.210 nan 0.000 0.455 342 S N 0.699 116.405 115.700 0.011 0.000 2.399 342 S HA -0.180 4.286 4.470 -0.007 0.000 0.231 342 S C 1.965 176.569 174.600 0.006 0.000 1.022 342 S CA 1.697 59.900 58.200 0.004 0.000 0.983 342 S CB -0.265 62.932 63.200 -0.006 0.000 0.803 342 S HN 0.640 nan 8.310 nan 0.000 0.480 343 E N 0.416 120.621 120.200 0.007 0.000 2.166 343 E HA -0.076 4.270 4.350 -0.007 0.000 0.192 343 E C 2.079 178.698 176.600 0.031 0.000 0.967 343 E CA 1.224 57.628 56.400 0.006 0.000 0.840 343 E CB 0.004 29.700 29.700 -0.006 0.000 0.795 343 E HN 0.644 nan 8.360 nan 0.000 0.470 344 T N -1.392 113.197 114.554 0.058 0.000 2.951 344 T HA 0.074 4.420 4.350 -0.007 0.000 0.268 344 T C 1.873 176.673 174.700 0.166 0.000 1.073 344 T CA 0.828 63.007 62.100 0.131 0.000 1.134 344 T CB 0.011 68.948 68.868 0.115 0.000 0.884 344 T HN 0.143 nan 8.240 nan 0.000 0.479 345 A N 1.031 123.908 122.820 0.096 0.000 2.016 345 A HA 0.297 4.613 4.320 -0.007 0.000 0.217 345 A C 2.239 179.870 177.584 0.079 0.000 1.162 345 A CA 1.285 53.377 52.037 0.092 0.000 0.662 345 A CB -0.614 18.421 19.000 0.058 0.000 0.812 345 A HN 0.468 nan 8.150 nan 0.000 0.450 346 M N -0.256 119.372 119.600 0.047 0.000 2.254 346 M HA 0.096 4.572 4.480 -0.007 0.000 0.265 346 M C 1.587 177.882 176.300 -0.009 0.000 1.066 346 M CA 1.398 56.708 55.300 0.016 0.000 1.123 346 M CB -0.470 32.129 32.600 -0.002 0.000 1.388 346 M HN 0.390 nan 8.290 nan 0.000 0.425 347 I N -1.374 119.180 120.570 -0.027 0.000 2.206 347 I HA -0.187 3.979 4.170 -0.007 0.000 0.239 347 I C 1.620 177.597 176.117 -0.234 0.000 1.078 347 I CA 1.219 62.410 61.300 -0.182 0.000 1.367 347 I CB -0.432 37.379 38.000 -0.315 0.000 1.078 347 I HN 0.131 nan 8.210 nan 0.000 0.413 348 F N 0.500 120.448 119.950 -0.004 0.000 2.219 348 F HA 0.066 4.589 4.527 -0.007 0.000 0.294 348 F C 2.482 178.285 175.800 0.005 0.000 1.086 348 F CA 1.073 59.071 58.000 -0.004 0.000 1.330 348 F CB -0.500 38.492 39.000 -0.013 0.000 1.047 348 F HN -0.057 nan 8.300 nan 0.000 0.495 349 A N -0.352 122.585 122.820 0.194 0.000 2.081 349 A HA 0.388 4.704 4.320 -0.007 0.000 0.214 349 A C 1.795 179.430 177.584 0.086 0.000 1.158 349 A CA 0.775 52.887 52.037 0.124 0.000 0.724 349 A CB -1.042 18.021 19.000 0.105 0.000 0.826 349 A HN 0.570 nan 8.150 nan 0.000 0.463 350 G N -0.891 107.945 108.800 0.060 0.000 2.289 350 G HA2 -0.091 3.865 3.960 -0.007 0.000 0.280 350 G HA3 -0.091 3.865 3.960 -0.007 0.000 0.280 350 G C -0.220 174.704 174.900 0.039 0.000 1.089 350 G CA 0.226 45.347 45.100 0.035 0.000 0.939 350 G HN 0.952 nan 8.290 nan 0.000 0.499 351 V N 0.311 120.250 119.914 0.042 0.000 2.531 351 V HA 0.454 4.570 4.120 -0.007 0.000 0.301 351 V C -0.091 176.015 176.094 0.020 0.000 1.034 351 V CA -0.892 61.432 62.300 0.040 0.000 0.865 351 V CB 1.955 33.813 31.823 0.059 0.000 0.995 351 V HN 0.422 nan 8.190 nan 0.000 0.424 352 D N 3.199 123.602 120.400 0.004 0.000 2.343 352 D HA 0.153 4.789 4.640 -0.007 0.000 0.255 352 D C 1.078 177.364 176.300 -0.024 0.000 1.187 352 D CA -0.039 53.952 54.000 -0.014 0.000 0.875 352 D CB 1.920 42.704 40.800 -0.027 0.000 1.136 352 D HN 0.384 nan 8.370 nan 0.000 0.469 353 V N 1.840 121.741 119.914 -0.022 0.000 2.667 353 V HA -0.081 4.035 4.120 -0.007 0.000 0.252 353 V C 1.926 177.985 176.094 -0.058 0.000 1.065 353 V CA 1.687 63.971 62.300 -0.026 0.000 1.083 353 V CB -0.888 30.926 31.823 -0.014 0.000 0.692 353 V HN 0.609 nan 8.190 nan 0.000 0.468 354 T N -1.077 113.434 114.554 -0.071 0.000 3.067 354 T HA 0.007 4.353 4.350 -0.007 0.000 0.261 354 T C 1.619 176.216 174.700 -0.172 0.000 1.110 354 T CA 1.666 63.708 62.100 -0.097 0.000 1.113 354 T CB -0.045 68.779 68.868 -0.073 0.000 0.917 354 T HN 0.547 nan 8.240 nan 0.000 0.499 355 K N -0.010 120.270 120.400 -0.200 0.000 2.504 355 K HA 0.333 4.649 4.320 -0.007 0.000 0.203 355 K C 0.047 176.438 176.600 -0.349 0.000 1.350 355 K CA 0.216 56.281 56.287 -0.371 0.000 0.953 355 K CB 0.888 33.246 32.500 -0.238 0.000 1.243 355 K HN 0.264 nan 8.250 nan 0.000 0.534 356 E N 2.189 122.312 120.200 -0.129 0.000 2.191 356 E HA 0.298 4.644 4.350 -0.007 0.000 0.274 356 E C -2.516 174.090 176.600 0.010 0.000 0.948 356 E CA -2.512 53.874 56.400 -0.023 0.000 0.802 356 E CB 1.640 31.344 29.700 0.006 0.000 1.137 356 E HN 0.072 nan 8.360 nan 0.000 0.397 357 P HA 0.138 nan 4.420 nan 0.000 0.274 357 P C -0.489 176.883 177.300 0.120 0.000 1.231 357 P CA -0.272 62.843 63.100 0.025 0.000 0.790 357 P CB 0.805 32.410 31.700 -0.160 0.000 0.951 358 I N 3.032 123.698 120.570 0.160 0.000 2.342 358 I HA 0.236 4.402 4.170 -0.007 0.000 0.291 358 I C -2.242 174.028 176.117 0.256 0.000 1.010 358 I CA -2.999 58.402 61.300 0.167 0.000 1.308 358 I CB 0.436 38.499 38.000 0.105 0.000 1.400 358 I HN 0.102 nan 8.210 nan 0.000 0.488 359 P HA 0.258 nan 4.420 nan 0.000 0.282 359 P C -0.641 176.597 177.300 -0.104 0.000 1.274 359 P CA -0.165 62.881 63.100 -0.091 0.000 0.770 359 P CB 0.959 32.398 31.700 -0.435 0.000 0.867 360 V N 2.025 121.923 119.914 -0.026 0.000 2.962 360 V HA 0.794 4.910 4.120 -0.007 0.000 0.313 360 V C -1.028 175.127 176.094 0.102 0.000 1.099 360 V CA -1.215 61.118 62.300 0.054 0.000 0.971 360 V CB 2.243 34.123 31.823 0.096 0.000 1.028 360 V HN 0.315 nan 8.190 nan 0.000 0.430 361 L N 3.170 124.474 121.223 0.136 0.000 2.455 361 L HA 0.828 5.164 4.340 -0.007 0.000 0.264 361 L C -2.912 174.055 176.870 0.162 0.000 0.968 361 L CA -1.772 53.167 54.840 0.164 0.000 0.827 361 L CB 2.706 44.908 42.059 0.239 0.000 1.317 361 L HN 0.511 nan 8.230 nan 0.000 0.407 362 P HA 0.233 nan 4.420 nan 0.000 0.265 362 P C -1.270 176.207 177.300 0.295 0.000 1.222 362 P CA 0.112 63.335 63.100 0.204 0.000 0.767 362 P CB 0.346 32.138 31.700 0.153 0.000 0.801 363 T N -0.543 114.162 114.554 0.252 0.000 2.906 363 T HA 0.401 4.747 4.350 -0.007 0.000 0.295 363 T C -0.182 174.461 174.700 -0.096 0.000 1.075 363 T CA -0.939 61.248 62.100 0.144 0.000 1.005 363 T CB 0.577 69.482 68.868 0.062 0.000 1.136 363 T HN -0.055 nan 8.240 nan 0.000 0.498 364 V N 2.546 122.184 119.914 -0.459 0.000 2.644 364 V HA 0.126 4.242 4.120 -0.007 0.000 0.305 364 V C 1.045 176.983 176.094 -0.260 0.000 1.053 364 V CA 0.930 62.798 62.300 -0.719 0.000 1.186 364 V CB 0.041 31.377 31.823 -0.811 0.000 0.895 364 V HN 1.177 nan 8.190 nan 0.000 0.490 365 H N 3.625 122.520 119.070 -0.291 0.000 1.955 365 H HA 0.307 4.859 4.556 -0.007 0.000 0.196 365 H C -0.505 174.799 175.328 -0.039 0.000 0.891 365 H CA 0.033 56.030 56.048 -0.085 0.000 1.001 365 H CB 0.553 30.367 29.762 0.086 0.000 1.195 365 H HN 0.541 nan 8.280 nan 0.000 0.384 366 Y N 1.159 121.402 120.300 -0.095 0.000 2.425 366 Y HA 0.393 4.940 4.550 -0.004 0.000 0.344 366 Y C -1.228 174.550 175.900 -0.204 0.000 0.969 366 Y CA -1.085 56.920 58.100 -0.158 0.000 1.052 366 Y CB 1.460 39.902 38.460 -0.031 0.000 1.215 366 Y HN 0.184 nan 8.280 nan 0.000 0.451 367 N N 6.704 124.952 118.700 -0.754 0.000 2.678 367 N HA 0.151 4.887 4.740 -0.007 0.000 0.231 367 N C 0.828 176.084 175.510 -0.422 0.000 1.038 367 N CA -0.366 52.350 53.050 -0.556 0.000 0.932 367 N CB 0.743 38.731 38.487 -0.831 0.000 1.176 367 N HN 0.623 nan 8.380 nan 0.000 0.511 368 M N -0.633 118.996 119.600 0.049 0.000 2.374 368 M HA 0.103 4.579 4.480 -0.007 0.000 0.264 368 M C 0.987 177.377 176.300 0.150 0.000 1.067 368 M CA 0.557 56.002 55.300 0.243 0.000 1.103 368 M CB -0.942 31.840 32.600 0.304 0.000 1.402 368 M HN 0.253 nan 8.290 nan 0.000 0.444 369 G N 0.279 109.167 108.800 0.146 0.000 2.667 369 G HA2 0.477 4.433 3.960 -0.007 0.000 0.250 369 G HA3 0.477 4.433 3.960 -0.007 0.000 0.250 369 G C 0.173 175.141 174.900 0.113 0.000 1.212 369 G CA 0.219 45.413 45.100 0.156 0.000 0.874 369 G HN 0.684 nan 8.290 nan 0.000 0.561 370 G N -1.251 107.593 108.800 0.072 0.000 2.441 370 G HA2 0.235 4.191 3.960 -0.007 0.000 0.222 370 G HA3 0.235 4.191 3.960 -0.007 0.000 0.222 370 G C -0.926 173.946 174.900 -0.046 0.000 1.254 370 G CA -0.680 44.439 45.100 0.031 0.000 0.959 370 G HN 0.789 nan 8.290 nan 0.000 0.474 371 I N 2.876 123.407 120.570 -0.064 0.000 2.396 371 I HA 0.289 4.455 4.170 -0.007 0.000 0.289 371 I C -2.083 173.966 176.117 -0.112 0.000 1.056 371 I CA -1.560 59.683 61.300 -0.094 0.000 1.365 371 I CB 1.423 39.371 38.000 -0.086 0.000 1.407 371 I HN 0.065 nan 8.210 nan 0.000 0.509 372 P HA 0.043 nan 4.420 nan 0.000 0.262 372 P C -0.765 176.457 177.300 -0.131 0.000 1.182 372 P CA 0.316 63.329 63.100 -0.144 0.000 0.761 372 P CB 0.499 32.120 31.700 -0.132 0.000 0.795 373 T N 1.973 116.442 114.554 -0.141 0.000 2.916 373 T HA 0.282 4.628 4.350 -0.007 0.000 0.305 373 T C -0.112 174.524 174.700 -0.107 0.000 1.119 373 T CA -0.736 61.283 62.100 -0.134 0.000 1.008 373 T CB 1.327 70.094 68.868 -0.168 0.000 1.129 373 T HN 0.227 nan 8.240 nan 0.000 0.480 374 N N -0.064 118.578 118.700 -0.096 0.000 2.288 374 N HA 0.161 4.897 4.740 -0.007 0.000 0.237 374 N C 1.017 176.513 175.510 -0.023 0.000 1.311 374 N CA -0.282 52.727 53.050 -0.069 0.000 0.909 374 N CB 0.439 38.828 38.487 -0.164 0.000 1.167 374 N HN 0.834 nan 8.380 nan 0.000 0.476 375 Y N -0.594 119.701 120.300 -0.008 0.000 2.509 375 Y HA 0.119 4.667 4.550 -0.004 0.000 0.293 375 Y C 1.209 177.039 175.900 -0.117 0.000 1.133 375 Y CA 0.818 58.935 58.100 0.030 0.000 1.283 375 Y CB 0.055 38.510 38.460 -0.007 0.000 1.001 375 Y HN 0.288 nan 8.280 nan 0.000 0.555 376 K N 0.421 120.400 120.400 -0.701 0.000 2.444 376 K HA 0.216 4.532 4.320 -0.007 0.000 0.193 376 K C 1.236 177.760 176.600 -0.126 0.000 1.024 376 K CA 0.614 56.575 56.287 -0.542 0.000 1.077 376 K CB 0.068 32.218 32.500 -0.584 0.000 0.833 376 K HN 0.658 nan 8.250 nan 0.000 0.517 377 G N 1.917 110.701 108.800 -0.026 0.000 2.157 377 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.239 377 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.239 377 G C -0.223 174.759 174.900 0.137 0.000 0.982 377 G CA -0.188 44.977 45.100 0.109 0.000 0.650 377 G HN 0.362 nan 8.290 nan 0.000 0.527 378 Q N 0.337 120.108 119.800 -0.049 0.000 2.288 378 Q HA 0.552 4.888 4.340 -0.007 0.000 0.254 378 Q C 0.363 176.215 176.000 -0.247 0.000 0.932 378 Q CA -0.602 55.001 55.803 -0.333 0.000 0.902 378 Q CB 2.354 30.882 28.738 -0.351 0.000 1.203 378 Q HN 0.155 nan 8.270 nan 0.000 0.415 379 V N 3.912 123.652 119.914 -0.290 0.000 2.637 379 V HA 0.103 4.219 4.120 -0.007 0.000 0.296 379 V C 0.087 176.088 176.094 -0.155 0.000 1.046 379 V CA -0.011 62.178 62.300 -0.185 0.000 1.066 379 V CB 0.372 32.097 31.823 -0.164 0.000 0.968 379 V HN 0.557 nan 8.190 nan 0.000 0.483 380 L N 6.295 127.455 121.223 -0.106 0.000 2.325 380 L HA 0.600 4.936 4.340 -0.007 0.000 0.281 380 L C 0.344 177.199 176.870 -0.026 0.000 1.004 380 L CA -0.579 54.224 54.840 -0.061 0.000 0.823 380 L CB 1.474 43.513 42.059 -0.034 0.000 1.236 380 L HN 0.740 nan 8.230 nan 0.000 0.415 381 R N 0.326 120.825 120.500 -0.001 0.000 2.549 381 R HA 0.483 4.819 4.340 -0.007 0.000 0.267 381 R C -0.806 175.571 176.300 0.127 0.000 1.045 381 R CA -0.767 55.367 56.100 0.057 0.000 1.115 381 R CB 0.955 31.280 30.300 0.042 0.000 1.121 381 R HN 0.465 nan 8.270 nan 0.000 0.543 382 H N 0.795 119.913 119.070 0.079 0.000 2.685 382 H HA 0.420 4.972 4.556 -0.007 0.000 0.307 382 H C -1.499 173.873 175.328 0.073 0.000 1.017 382 H CA -0.487 55.612 56.048 0.086 0.000 1.237 382 H CB 1.206 31.047 29.762 0.132 0.000 1.409 382 H HN 0.369 nan 8.280 nan 0.000 0.488 383 V N 5.874 125.653 119.914 -0.225 0.000 2.588 383 V HA 0.181 4.297 4.120 -0.007 0.000 0.304 383 V C 0.495 176.447 176.094 -0.236 0.000 1.042 383 V CA -0.987 61.215 62.300 -0.164 0.000 0.877 383 V CB 1.530 33.301 31.823 -0.087 0.000 0.996 383 V HN 1.136 nan 8.190 nan 0.000 0.425 384 N N 3.488 122.093 118.700 -0.158 0.000 2.725 384 N HA -0.231 4.505 4.740 -0.007 0.000 0.251 384 N C 1.116 176.530 175.510 -0.160 0.000 1.031 384 N CA 0.707 53.685 53.050 -0.121 0.000 0.720 384 N CB -0.555 37.879 38.487 -0.089 0.000 0.930 384 N HN 1.525 nan 8.380 nan 0.000 0.543 385 G N -0.832 107.839 108.800 -0.214 0.000 2.196 385 G HA2 -0.353 3.603 3.960 -0.007 0.000 0.268 385 G HA3 -0.353 3.603 3.960 -0.007 0.000 0.268 385 G C -0.015 174.727 174.900 -0.263 0.000 0.975 385 G CA 1.228 46.257 45.100 -0.118 0.000 0.648 385 G HN 0.640 nan 8.290 nan 0.000 0.538 386 Q N -0.202 119.342 119.800 -0.426 0.000 2.359 386 Q HA 0.549 4.885 4.340 -0.007 0.000 0.275 386 Q C -0.993 174.853 176.000 -0.257 0.000 1.082 386 Q CA -1.031 54.632 55.803 -0.234 0.000 0.849 386 Q CB 1.195 29.853 28.738 -0.134 0.000 1.377 386 Q HN 0.210 nan 8.270 nan 0.000 0.452 387 D N 1.408 121.783 120.400 -0.042 0.000 2.313 387 D HA 0.206 4.842 4.640 -0.007 0.000 0.247 387 D C -0.872 175.415 176.300 -0.021 0.000 1.094 387 D CA 0.197 54.214 54.000 0.028 0.000 0.925 387 D CB 0.827 41.670 40.800 0.072 0.000 1.188 387 D HN 0.223 nan 8.370 nan 0.000 0.430 388 Q N 0.675 120.467 119.800 -0.012 0.000 2.327 388 Q HA 0.352 4.688 4.340 -0.007 0.000 0.265 388 Q C -1.771 174.203 176.000 -0.043 0.000 0.993 388 Q CA -0.683 55.100 55.803 -0.034 0.000 0.885 388 Q CB 1.695 30.407 28.738 -0.042 0.000 1.379 388 Q HN 0.216 nan 8.270 nan 0.000 0.408 389 V N 3.415 123.291 119.914 -0.064 0.000 2.555 389 V HA 0.171 4.287 4.120 -0.007 0.000 0.286 389 V C 0.086 176.115 176.094 -0.109 0.000 1.044 389 V CA -0.374 61.864 62.300 -0.104 0.000 1.026 389 V CB 1.289 33.037 31.823 -0.125 0.000 0.981 389 V HN 0.577 nan 8.190 nan 0.000 0.480 390 V N 8.251 128.084 119.914 -0.134 0.000 2.439 390 V HA 0.175 4.291 4.120 -0.007 0.000 0.271 390 V C -2.066 173.929 176.094 -0.165 0.000 1.040 390 V CA -1.478 60.747 62.300 -0.125 0.000 1.002 390 V CB 0.765 32.517 31.823 -0.118 0.000 1.000 390 V HN 0.791 nan 8.190 nan 0.000 0.477 391 P HA 0.224 nan 4.420 nan 0.000 0.267 391 P C 0.870 178.112 177.300 -0.097 0.000 1.209 391 P CA 0.880 63.919 63.100 -0.103 0.000 0.763 391 P CB 0.645 32.312 31.700 -0.056 0.000 0.816 392 G N 2.036 110.776 108.800 -0.100 0.000 2.198 392 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.260 392 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.260 392 G C -0.471 174.404 174.900 -0.042 0.000 1.025 392 G CA -0.168 44.923 45.100 -0.015 0.000 0.769 392 G HN 0.562 nan 8.290 nan 0.000 0.507 393 L N -0.010 121.084 121.223 -0.215 0.000 2.439 393 L HA 0.833 5.169 4.340 -0.007 0.000 0.270 393 L C -0.866 175.785 176.870 -0.365 0.000 0.972 393 L CA -1.636 53.099 54.840 -0.175 0.000 0.836 393 L CB 1.201 43.176 42.059 -0.140 0.000 1.255 393 L HN 0.127 nan 8.230 nan 0.000 0.404 394 Y N 3.023 123.268 120.300 -0.090 0.000 2.570 394 Y HA 0.903 5.449 4.550 -0.007 0.000 0.345 394 Y C 0.039 175.886 175.900 -0.088 0.000 1.014 394 Y CA -0.578 57.466 58.100 -0.095 0.000 1.063 394 Y CB 2.403 40.799 38.460 -0.106 0.000 1.272 394 Y HN 0.693 nan 8.280 nan 0.000 0.477 395 A N 0.853 123.719 122.820 0.077 0.000 2.520 395 A HA 0.829 5.144 4.320 -0.007 0.000 0.298 395 A C -1.319 176.273 177.584 0.013 0.000 1.051 395 A CA -0.671 51.374 52.037 0.013 0.000 0.690 395 A CB 0.506 19.483 19.000 -0.038 0.000 1.281 395 A HN 1.093 nan 8.150 nan 0.000 0.402 396 C N -0.029 119.281 119.300 0.017 0.000 3.086 396 C HA 1.038 5.494 4.460 -0.007 0.000 0.311 396 C C 0.749 175.774 174.990 0.058 0.000 1.260 396 C CA 0.083 59.130 59.018 0.050 0.000 1.426 396 C CB 0.933 28.741 27.740 0.113 0.000 1.826 396 C HN 3.008 nan 8.230 nan 0.000 0.474 397 G N 1.284 110.145 108.800 0.102 0.000 2.466 397 G HA2 -0.161 3.795 3.960 -0.007 0.000 0.218 397 G HA3 -0.161 3.795 3.960 -0.007 0.000 0.218 397 G C 0.408 175.376 174.900 0.114 0.000 1.237 397 G CA 0.699 45.881 45.100 0.136 0.000 0.954 397 G HN 1.180 nan 8.290 nan 0.000 0.580 398 E N 0.110 120.346 120.200 0.061 0.000 2.112 398 E HA 0.189 4.535 4.350 -0.007 0.000 0.190 398 E C 2.809 179.341 176.600 -0.113 0.000 0.979 398 E CA 1.512 57.858 56.400 -0.089 0.000 0.814 398 E CB -0.310 29.236 29.700 -0.256 0.000 0.762 398 E HN 0.913 nan 8.360 nan 0.000 0.460 399 A N 1.072 123.859 122.820 -0.056 0.000 2.015 399 A HA 0.122 4.438 4.320 -0.007 0.000 0.219 399 A C 1.333 178.901 177.584 -0.027 0.000 1.163 399 A CA 1.023 53.041 52.037 -0.030 0.000 0.646 399 A CB -0.376 18.606 19.000 -0.030 0.000 0.806 399 A HN 0.344 nan 8.150 nan 0.000 0.448 400 A N -1.882 120.919 122.820 -0.031 0.000 2.259 400 A HA 0.488 4.804 4.320 -0.007 0.000 0.278 400 A C 0.100 177.650 177.584 -0.056 0.000 1.107 400 A CA 0.265 52.268 52.037 -0.057 0.000 0.828 400 A CB 0.319 19.271 19.000 -0.080 0.000 1.111 400 A HN 0.958 nan 8.150 nan 0.000 0.498 401 C N 0.043 119.282 119.300 -0.102 0.000 3.430 401 C HA 0.573 5.028 4.460 -0.007 0.000 0.268 401 C C 1.092 175.970 174.990 -0.188 0.000 1.101 401 C CA -0.077 58.876 59.018 -0.109 0.000 1.286 401 C CB -0.641 27.047 27.740 -0.086 0.000 1.795 401 C HN 1.089 nan 8.230 nan 0.000 0.569 402 A N 1.819 124.482 122.820 -0.260 0.000 2.235 402 A HA 0.287 4.603 4.320 -0.007 0.000 0.208 402 A C 1.312 178.785 177.584 -0.187 0.000 1.172 402 A CA 1.123 52.995 52.037 -0.276 0.000 0.786 402 A CB -0.326 18.363 19.000 -0.518 0.000 0.804 402 A HN 1.632 nan 8.150 nan 0.000 0.479 403 S N -1.708 113.895 115.700 -0.162 0.000 3.608 403 S HA -0.136 4.329 4.470 -0.007 0.000 0.382 403 S C 0.920 175.476 174.600 -0.073 0.000 0.945 403 S CA 0.453 58.605 58.200 -0.081 0.000 1.256 403 S CB -1.708 61.453 63.200 -0.064 0.000 0.913 403 S HN 0.516 nan 8.310 nan 0.000 0.518 404 V N 0.817 120.629 119.914 -0.169 0.000 2.591 404 V HA -0.098 4.018 4.120 -0.007 0.000 0.249 404 V C 1.980 177.874 176.094 -0.333 0.000 1.053 404 V CA 1.627 63.786 62.300 -0.235 0.000 1.068 404 V CB -0.239 31.430 31.823 -0.256 0.000 0.689 404 V HN 0.783 nan 8.190 nan 0.000 0.462 405 H N -0.858 118.204 119.070 -0.013 0.000 2.520 405 H HA 0.264 4.816 4.556 -0.007 0.000 0.279 405 H C 1.865 177.155 175.328 -0.063 0.000 0.990 405 H CA 0.875 56.903 56.048 -0.034 0.000 1.288 405 H CB 0.090 29.862 29.762 0.016 0.000 1.446 405 H HN 0.449 nan 8.280 nan 0.000 0.538 406 G N 1.301 110.125 108.800 0.039 0.000 2.677 406 G HA2 -0.439 3.517 3.960 -0.007 0.000 0.321 406 G HA3 -0.439 3.517 3.960 -0.007 0.000 0.321 406 G C 1.417 176.184 174.900 -0.222 0.000 1.181 406 G CA 1.683 46.751 45.100 -0.054 0.000 0.965 406 G HN 0.624 nan 8.290 nan 0.000 0.548 407 A N 0.108 122.766 122.820 -0.269 0.000 2.115 407 A HA 0.491 4.807 4.320 -0.007 0.000 0.211 407 A C 0.932 178.534 177.584 0.030 0.000 1.169 407 A CA 1.608 53.408 52.037 -0.395 0.000 0.787 407 A CB 0.015 18.882 19.000 -0.223 0.000 0.858 407 A HN 1.136 nan 8.150 nan 0.000 0.474 408 N N -0.192 118.530 118.700 0.036 0.000 2.537 408 N HA 0.132 4.868 4.740 -0.007 0.000 0.281 408 N C -1.228 174.315 175.510 0.055 0.000 1.097 408 N CA -0.478 52.623 53.050 0.084 0.000 0.964 408 N CB 1.360 39.896 38.487 0.082 0.000 1.588 408 N HN 0.320 nan 8.380 nan 0.000 0.511 409 R N 3.403 123.930 120.500 0.044 0.000 2.442 409 R HA 0.199 4.535 4.340 -0.007 0.000 0.291 409 R C -0.439 175.856 176.300 -0.008 0.000 1.069 409 R CA -0.318 55.776 56.100 -0.009 0.000 1.022 409 R CB 0.577 30.645 30.300 -0.388 0.000 0.976 409 R HN 0.459 nan 8.270 nan 0.000 0.443 410 L N 3.649 124.899 121.223 0.046 0.000 2.417 410 L HA 0.313 4.649 4.340 -0.007 0.000 0.268 410 L C 0.401 177.309 176.870 0.063 0.000 1.158 410 L CA 0.545 55.410 54.840 0.041 0.000 0.819 410 L CB 1.153 43.241 42.059 0.048 0.000 1.112 410 L HN 0.834 nan 8.230 nan 0.000 0.458 411 G N 3.737 112.610 108.800 0.122 0.000 2.272 411 G HA2 0.392 4.348 3.960 -0.007 0.000 0.247 411 G HA3 0.392 4.348 3.960 -0.007 0.000 0.247 411 G C 0.631 175.604 174.900 0.122 0.000 1.272 411 G CA 0.208 45.482 45.100 0.289 0.000 0.921 411 G HN 1.720 nan 8.290 nan 0.000 0.495 412 A N 2.068 124.868 122.820 -0.034 0.000 2.925 412 A HA -0.188 4.128 4.320 -0.007 0.000 0.265 412 A C 1.489 179.025 177.584 -0.081 0.000 1.419 412 A CA 1.241 53.117 52.037 -0.267 0.000 0.807 412 A CB -1.826 16.643 19.000 -0.885 0.000 1.043 412 A HN 0.683 nan 8.150 nan 0.000 0.600 413 N N -0.863 117.853 118.700 0.027 0.000 2.368 413 N HA 0.108 4.844 4.740 -0.007 0.000 0.178 413 N C 1.748 177.380 175.510 0.204 0.000 1.076 413 N CA 1.141 54.275 53.050 0.140 0.000 0.889 413 N CB 0.138 38.745 38.487 0.199 0.000 1.040 413 N HN 0.589 nan 8.380 nan 0.000 0.463 414 S N 0.278 116.035 115.700 0.096 0.000 2.355 414 S HA 0.057 4.523 4.470 -0.007 0.000 0.222 414 S C 1.743 176.459 174.600 0.194 0.000 1.031 414 S CA 0.789 59.069 58.200 0.133 0.000 0.993 414 S CB -0.227 62.962 63.200 -0.018 0.000 0.859 414 S HN 0.246 nan 8.310 nan 0.000 0.453 415 L N 0.900 122.206 121.223 0.137 0.000 2.191 415 L HA -0.086 4.250 4.340 -0.007 0.000 0.212 415 L C 2.427 179.383 176.870 0.142 0.000 1.103 415 L CA 0.701 55.623 54.840 0.135 0.000 0.769 415 L CB -0.518 41.602 42.059 0.102 0.000 0.908 415 L HN 0.369 nan 8.230 nan 0.000 0.438 416 L N 0.616 121.922 121.223 0.138 0.000 2.023 416 L HA -0.207 4.129 4.340 -0.007 0.000 0.205 416 L C 2.153 179.127 176.870 0.173 0.000 1.073 416 L CA 2.172 57.089 54.840 0.130 0.000 0.745 416 L CB -0.626 41.508 42.059 0.125 0.000 0.900 416 L HN 0.261 nan 8.230 nan 0.000 0.435 417 D N -0.748 119.811 120.400 0.265 0.000 2.172 417 D HA -0.266 4.370 4.640 -0.007 0.000 0.196 417 D C 1.975 178.523 176.300 0.413 0.000 0.999 417 D CA 1.744 56.001 54.000 0.428 0.000 0.856 417 D CB -0.104 40.993 40.800 0.495 0.000 0.934 417 D HN 0.271 nan 8.370 nan 0.000 0.453 418 L N -0.047 121.346 121.223 0.284 0.000 1.961 418 L HA -0.105 4.231 4.340 -0.007 0.000 0.210 418 L C 2.773 179.754 176.870 0.184 0.000 1.072 418 L CA 1.140 56.114 54.840 0.225 0.000 0.749 418 L CB -1.023 41.146 42.059 0.184 0.000 0.889 418 L HN 0.071 nan 8.230 nan 0.000 0.432 419 V N -1.363 118.641 119.914 0.149 0.000 2.343 419 V HA -0.239 3.877 4.120 -0.007 0.000 0.247 419 V C 2.398 178.526 176.094 0.056 0.000 1.051 419 V CA 1.339 63.706 62.300 0.112 0.000 1.036 419 V CB -0.409 31.481 31.823 0.112 0.000 0.654 419 V HN 0.241 nan 8.190 nan 0.000 0.451 420 V N -0.787 119.135 119.914 0.014 0.000 2.270 420 V HA -0.201 3.915 4.120 -0.007 0.000 0.245 420 V C 2.106 178.128 176.094 -0.120 0.000 1.043 420 V CA 2.188 64.408 62.300 -0.133 0.000 1.014 420 V CB -0.665 30.976 31.823 -0.304 0.000 0.645 420 V HN 0.476 nan 8.190 nan 0.000 0.447 421 F N 0.828 120.859 119.950 0.135 0.000 2.615 421 F HA 0.148 4.670 4.527 -0.008 0.000 0.297 421 F C 2.285 178.108 175.800 0.038 0.000 1.124 421 F CA 0.863 58.927 58.000 0.107 0.000 1.451 421 F CB -0.720 38.338 39.000 0.097 0.000 1.103 421 F HN 0.194 nan 8.300 nan 0.000 0.569 422 G N 0.177 109.076 108.800 0.166 0.000 2.404 422 G HA2 -0.255 3.700 3.960 -0.007 0.000 0.215 422 G HA3 -0.255 3.700 3.960 -0.007 0.000 0.215 422 G C 1.739 176.616 174.900 -0.039 0.000 1.174 422 G CA 0.573 45.701 45.100 0.047 0.000 0.780 422 G HN 0.236 nan 8.290 nan 0.000 0.537 423 R N 0.544 121.026 120.500 -0.031 0.000 2.081 423 R HA 0.034 4.370 4.340 -0.007 0.000 0.235 423 R C 2.820 179.091 176.300 -0.047 0.000 1.131 423 R CA 1.443 57.502 56.100 -0.069 0.000 0.960 423 R CB -0.367 29.909 30.300 -0.041 0.000 0.856 423 R HN 0.283 nan 8.270 nan 0.000 0.436 424 A N 0.295 123.128 122.820 0.023 0.000 1.933 424 A HA -0.170 4.146 4.320 -0.007 0.000 0.218 424 A C 2.430 179.965 177.584 -0.080 0.000 1.175 424 A CA 1.528 53.578 52.037 0.021 0.000 0.628 424 A CB -0.868 18.165 19.000 0.055 0.000 0.814 424 A HN 0.583 nan 8.150 nan 0.000 0.444 425 C N -1.097 118.148 119.300 -0.091 0.000 2.425 425 C HA 0.068 4.524 4.460 -0.007 0.000 0.277 425 C C 3.297 178.029 174.990 -0.430 0.000 1.280 425 C CA 0.747 59.606 59.018 -0.264 0.000 1.744 425 C CB -1.290 26.336 27.740 -0.190 0.000 1.989 425 C HN 0.703 nan 8.230 nan 0.000 0.491 426 A N 0.184 122.818 122.820 -0.310 0.000 1.898 426 A HA -0.059 4.257 4.320 -0.007 0.000 0.216 426 A C 2.068 179.483 177.584 -0.281 0.000 1.181 426 A CA 1.347 53.183 52.037 -0.335 0.000 0.620 426 A CB -0.513 18.317 19.000 -0.284 0.000 0.819 426 A HN 0.593 nan 8.150 nan 0.000 0.442 427 L N -0.646 120.464 121.223 -0.187 0.000 2.109 427 L HA -0.103 4.233 4.340 -0.007 0.000 0.207 427 L C 2.754 179.548 176.870 -0.127 0.000 1.086 427 L CA 1.272 56.045 54.840 -0.113 0.000 0.760 427 L CB -0.291 41.741 42.059 -0.045 0.000 0.910 427 L HN 0.281 nan 8.230 nan 0.000 0.437 428 S N -0.114 115.476 115.700 -0.184 0.000 2.402 428 S HA -0.058 4.408 4.470 -0.007 0.000 0.229 428 S C 1.935 176.433 174.600 -0.170 0.000 1.021 428 S CA 1.054 59.167 58.200 -0.145 0.000 0.974 428 S CB -0.159 62.992 63.200 -0.083 0.000 0.800 428 S HN 0.283 nan 8.310 nan 0.000 0.484 429 I N 1.489 121.837 120.570 -0.371 0.000 2.286 429 I HA -0.108 4.058 4.170 -0.007 0.000 0.245 429 I C 2.619 178.624 176.117 -0.185 0.000 1.104 429 I CA 0.936 62.005 61.300 -0.386 0.000 1.397 429 I CB -0.435 37.135 38.000 -0.717 0.000 1.072 429 I HN 0.234 nan 8.210 nan 0.000 0.417 430 A N 0.308 123.051 122.820 -0.129 0.000 2.076 430 A HA -0.210 4.106 4.320 -0.007 0.000 0.220 430 A C 2.143 179.802 177.584 0.125 0.000 1.160 430 A CA 1.732 53.867 52.037 0.164 0.000 0.653 430 A CB -0.459 18.611 19.000 0.118 0.000 0.801 430 A HN 0.496 nan 8.150 nan 0.000 0.455 431 E N -0.539 119.688 120.200 0.044 0.000 2.201 431 E HA -0.063 4.283 4.350 -0.007 0.000 0.193 431 E C 2.321 178.950 176.600 0.048 0.000 0.957 431 E CA 0.834 57.258 56.400 0.040 0.000 0.858 431 E CB 0.012 29.721 29.700 0.015 0.000 0.816 431 E HN 0.748 nan 8.360 nan 0.000 0.475 432 S N 0.251 115.979 115.700 0.046 0.000 2.406 432 S HA -0.050 4.416 4.470 -0.007 0.000 0.228 432 S C 1.172 175.816 174.600 0.074 0.000 1.020 432 S CA 0.435 58.667 58.200 0.054 0.000 0.965 432 S CB -0.515 62.723 63.200 0.062 0.000 0.798 432 S HN 0.403 nan 8.310 nan 0.000 0.488 433 C N -0.046 119.324 119.300 0.118 0.000 3.291 433 C HA 0.843 5.299 4.460 -0.007 0.000 0.316 433 C C -0.723 174.406 174.990 0.233 0.000 1.391 433 C CA -1.365 57.742 59.018 0.148 0.000 1.394 433 C CB 1.400 29.230 27.740 0.150 0.000 1.744 433 C HN 0.308 nan 8.230 nan 0.000 0.461 434 R N 0.524 121.096 120.500 0.120 0.000 2.720 434 R HA 0.651 4.987 4.340 -0.007 0.000 0.272 434 R C -2.874 173.298 176.300 -0.213 0.000 0.991 434 R CA -1.850 54.219 56.100 -0.052 0.000 1.010 434 R CB 0.764 31.017 30.300 -0.078 0.000 1.141 434 R HN 0.521 nan 8.270 nan 0.000 0.494 435 P HA 0.080 nan 4.420 nan 0.000 0.271 435 P C 0.430 177.599 177.300 -0.220 0.000 1.216 435 P CA 0.560 63.288 63.100 -0.621 0.000 0.776 435 P CB 0.488 31.707 31.700 -0.801 0.000 0.881 436 G N 1.150 109.897 108.800 -0.087 0.000 2.136 436 G HA2 -0.188 3.768 3.960 -0.007 0.000 0.242 436 G HA3 -0.188 3.768 3.960 -0.007 0.000 0.242 436 G C 0.031 174.921 174.900 -0.016 0.000 0.989 436 G CA -0.275 44.799 45.100 -0.042 0.000 0.682 436 G HN 0.458 nan 8.290 nan 0.000 0.522 437 D N -0.137 120.269 120.400 0.011 0.000 2.398 437 D HA 0.324 4.960 4.640 -0.007 0.000 0.247 437 D C 0.883 177.203 176.300 0.033 0.000 1.227 437 D CA -0.312 53.704 54.000 0.027 0.000 0.980 437 D CB 0.385 41.217 40.800 0.053 0.000 1.106 437 D HN 0.229 nan 8.370 nan 0.000 0.493 438 K N 0.814 121.231 120.400 0.029 0.000 2.361 438 K HA 0.075 4.391 4.320 -0.007 0.000 0.283 438 K C -1.026 175.596 176.600 0.037 0.000 1.078 438 K CA -0.130 56.173 56.287 0.026 0.000 1.041 438 K CB -0.064 32.448 32.500 0.020 0.000 0.932 438 K HN 0.086 nan 8.250 nan 0.000 0.462 439 V N 8.521 128.457 119.914 0.036 0.000 2.389 439 V HA 0.141 4.257 4.120 -0.007 0.000 0.264 439 V C -1.681 174.432 176.094 0.032 0.000 1.049 439 V CA -1.521 60.806 62.300 0.044 0.000 0.932 439 V CB 0.576 32.428 31.823 0.049 0.000 1.011 439 V HN 0.823 nan 8.190 nan 0.000 0.475 440 P HA 0.156 nan 4.420 nan 0.000 0.271 440 P C -0.169 177.143 177.300 0.021 0.000 1.216 440 P CA -0.065 63.048 63.100 0.022 0.000 0.776 440 P CB 0.809 32.520 31.700 0.019 0.000 0.881 441 S N 2.584 118.293 115.700 0.015 0.000 2.565 441 S HA 0.445 4.911 4.470 -0.007 0.000 0.274 441 S C 0.055 174.662 174.600 0.012 0.000 1.309 441 S CA -0.697 57.511 58.200 0.014 0.000 1.043 441 S CB 0.564 63.769 63.200 0.010 0.000 0.939 441 S HN 0.415 nan 8.310 nan 0.000 0.504 442 I N 1.413 121.991 120.570 0.014 0.000 2.577 442 I HA 0.390 4.556 4.170 -0.007 0.000 0.305 442 I C -0.060 176.062 176.117 0.009 0.000 0.986 442 I CA -0.954 60.353 61.300 0.011 0.000 1.189 442 I CB 1.337 39.346 38.000 0.015 0.000 1.355 442 I HN 0.735 nan 8.210 nan 0.000 0.476 443 K N 7.790 128.193 120.400 0.006 0.000 2.527 443 K HA 0.069 4.385 4.320 -0.007 0.000 0.278 443 K C -1.641 174.962 176.600 0.006 0.000 0.981 443 K CA -0.707 55.583 56.287 0.005 0.000 1.009 443 K CB -0.057 32.444 32.500 0.003 0.000 0.895 443 K HN 0.466 nan 8.250 nan 0.000 0.493 444 P HA -0.171 nan 4.420 nan 0.000 0.218 444 P C -0.113 177.191 177.300 0.007 0.000 1.148 444 P CA 1.375 64.479 63.100 0.006 0.000 0.822 444 P CB 0.245 31.949 31.700 0.005 0.000 0.784 445 N N -0.170 118.533 118.700 0.006 0.000 2.453 445 N HA 0.283 5.019 4.740 -0.007 0.000 0.270 445 N C -0.157 175.355 175.510 0.003 0.000 1.195 445 N CA -0.081 52.972 53.050 0.005 0.000 0.902 445 N CB 0.526 39.016 38.487 0.005 0.000 1.186 445 N HN 0.094 nan 8.380 nan 0.000 0.510 446 A N -0.939 121.884 122.820 0.004 0.000 2.305 446 A HA 0.660 4.976 4.320 -0.007 0.000 0.322 446 A C 1.213 178.797 177.584 0.000 0.000 1.187 446 A CA 0.037 52.076 52.037 0.002 0.000 0.825 446 A CB 0.600 19.602 19.000 0.003 0.000 1.164 446 A HN 0.316 nan 8.150 nan 0.000 0.498 447 G N 1.530 110.328 108.800 -0.004 0.000 2.159 447 G HA2 -0.302 3.653 3.960 -0.007 0.000 0.256 447 G HA3 -0.302 3.653 3.960 -0.007 0.000 0.256 447 G C 0.639 175.529 174.900 -0.016 0.000 0.977 447 G CA 0.869 45.964 45.100 -0.008 0.000 0.652 447 G HN 1.143 nan 8.290 nan 0.000 0.531 448 E N 0.136 120.329 120.200 -0.011 0.000 2.153 448 E HA -0.089 4.257 4.350 -0.007 0.000 0.194 448 E C 1.766 178.353 176.600 -0.021 0.000 0.988 448 E CA 1.256 57.648 56.400 -0.013 0.000 0.811 448 E CB -0.298 29.402 29.700 -0.002 0.000 0.746 448 E HN 0.636 nan 8.360 nan 0.000 0.466 449 E N 0.832 121.021 120.200 -0.017 0.000 2.208 449 E HA -0.073 4.273 4.350 -0.007 0.000 0.193 449 E C 2.024 178.607 176.600 -0.028 0.000 0.988 449 E CA 1.073 57.462 56.400 -0.018 0.000 0.828 449 E CB 0.136 29.829 29.700 -0.011 0.000 0.763 449 E HN 0.238 nan 8.360 nan 0.000 0.478 450 S N 0.331 116.011 115.700 -0.033 0.000 2.371 450 S HA -0.097 4.368 4.470 -0.007 0.000 0.224 450 S C 2.200 176.749 174.600 -0.086 0.000 1.029 450 S CA 0.662 58.837 58.200 -0.042 0.000 0.978 450 S CB -0.056 63.128 63.200 -0.027 0.000 0.833 450 S HN 0.054 nan 8.310 nan 0.000 0.466 451 V N 2.347 122.194 119.914 -0.112 0.000 2.343 451 V HA -0.163 3.952 4.120 -0.007 0.000 0.247 451 V C 2.276 178.254 176.094 -0.193 0.000 1.051 451 V CA 1.646 63.815 62.300 -0.218 0.000 1.036 451 V CB -0.650 31.062 31.823 -0.185 0.000 0.654 451 V HN 0.473 nan 8.190 nan 0.000 0.451 452 M N -0.139 119.413 119.600 -0.080 0.000 2.175 452 M HA -0.162 4.314 4.480 -0.007 0.000 0.264 452 M C 2.252 178.536 176.300 -0.027 0.000 1.063 452 M CA 1.693 56.978 55.300 -0.025 0.000 1.119 452 M CB -0.707 31.890 32.600 -0.005 0.000 1.377 452 M HN 0.487 nan 8.290 nan 0.000 0.415 453 N N 1.032 119.705 118.700 -0.046 0.000 2.084 453 N HA -0.181 4.555 4.740 -0.007 0.000 0.190 453 N C 1.863 177.336 175.510 -0.061 0.000 1.030 453 N CA 0.989 54.012 53.050 -0.044 0.000 0.849 453 N CB 0.053 38.516 38.487 -0.041 0.000 1.012 453 N HN 0.256 nan 8.380 nan 0.000 0.423 454 L N 1.784 122.945 121.223 -0.104 0.000 2.012 454 L HA -0.202 4.134 4.340 -0.007 0.000 0.210 454 L C 1.809 178.631 176.870 -0.080 0.000 1.073 454 L CA 2.048 56.803 54.840 -0.142 0.000 0.748 454 L CB -1.388 40.520 42.059 -0.252 0.000 0.891 454 L HN 0.204 nan 8.230 nan 0.000 0.431 455 D N -0.526 119.861 120.400 -0.023 0.000 2.178 455 D HA -0.221 4.414 4.640 -0.007 0.000 0.202 455 D C 2.147 178.577 176.300 0.218 0.000 0.974 455 D CA 0.997 55.125 54.000 0.213 0.000 0.841 455 D CB 0.218 41.217 40.800 0.330 0.000 0.953 455 D HN 0.105 nan 8.370 nan 0.000 0.478 456 K N -0.456 120.001 120.400 0.096 0.000 2.057 456 K HA 0.005 4.321 4.320 -0.007 0.000 0.206 456 K C 1.735 178.359 176.600 0.041 0.000 1.050 456 K CA 0.682 57.011 56.287 0.070 0.000 0.935 456 K CB -0.127 32.381 32.500 0.013 0.000 0.715 456 K HN 0.093 nan 8.250 nan 0.000 0.439 457 L N 0.760 121.976 121.223 -0.010 0.000 2.240 457 L HA 0.044 4.380 4.340 -0.007 0.000 0.211 457 L C 2.278 179.101 176.870 -0.078 0.000 1.106 457 L CA 1.210 56.021 54.840 -0.049 0.000 0.793 457 L CB -0.978 41.034 42.059 -0.078 0.000 0.927 457 L HN 0.250 nan 8.230 nan 0.000 0.446 458 R N -0.012 120.429 120.500 -0.099 0.000 2.081 458 R HA -0.131 4.205 4.340 -0.007 0.000 0.235 458 R C 1.155 177.210 176.300 -0.408 0.000 1.131 458 R CA 1.352 57.288 56.100 -0.273 0.000 0.960 458 R CB -0.181 29.924 30.300 -0.326 0.000 0.856 458 R HN 0.255 nan 8.270 nan 0.000 0.436 459 F N 0.567 120.510 119.950 -0.013 0.000 2.750 459 F HA 0.385 4.908 4.527 -0.007 0.000 0.297 459 F C 0.582 176.348 175.800 -0.056 0.000 1.138 459 F CA -0.475 57.506 58.000 -0.031 0.000 1.346 459 F CB 0.285 39.274 39.000 -0.019 0.000 0.965 459 F HN -0.062 nan 8.300 nan 0.000 0.514 460 A N 1.386 124.226 122.820 0.033 0.000 2.477 460 A HA 0.200 4.516 4.320 -0.007 0.000 0.246 460 A C 0.357 177.905 177.584 -0.060 0.000 1.078 460 A CA -0.006 52.023 52.037 -0.014 0.000 0.770 460 A CB 0.025 19.000 19.000 -0.041 0.000 1.011 460 A HN 0.558 nan 8.150 nan 0.000 0.494 461 N N 2.164 120.829 118.700 -0.057 0.000 2.710 461 N HA 0.344 5.080 4.740 -0.007 0.000 0.244 461 N C 0.184 175.661 175.510 -0.054 0.000 1.321 461 N CA 0.085 53.082 53.050 -0.089 0.000 0.758 461 N CB 0.592 39.035 38.487 -0.073 0.000 1.284 461 N HN 0.777 nan 8.380 nan 0.000 0.530 462 G N -0.465 108.311 108.800 -0.039 0.000 3.134 462 G HA2 0.154 4.110 3.960 -0.007 0.000 0.158 462 G HA3 0.154 4.110 3.960 -0.007 0.000 0.158 462 G C 0.403 175.327 174.900 0.040 0.000 1.334 462 G CA 0.236 45.351 45.100 0.026 0.000 1.001 462 G HN 0.239 nan 8.290 nan 0.000 0.600 463 T N -1.027 113.575 114.554 0.080 0.000 2.954 463 T HA 0.336 4.682 4.350 -0.007 0.000 0.252 463 T C 0.379 175.105 174.700 0.045 0.000 0.983 463 T CA -0.180 61.949 62.100 0.047 0.000 0.941 463 T CB -0.145 68.737 68.868 0.022 0.000 1.141 463 T HN 0.226 nan 8.240 nan 0.000 0.500 464 I N 2.498 123.102 120.570 0.057 0.000 2.378 464 I HA 0.507 4.673 4.170 -0.007 0.000 0.291 464 I C 0.214 176.370 176.117 0.065 0.000 0.992 464 I CA -1.063 60.270 61.300 0.054 0.000 1.154 464 I CB 1.617 39.644 38.000 0.044 0.000 1.315 464 I HN -0.035 nan 8.210 nan 0.000 0.448 465 R N 3.166 123.716 120.500 0.084 0.000 2.615 465 R HA 0.216 4.552 4.340 -0.007 0.000 0.270 465 R C 0.818 177.164 176.300 0.077 0.000 1.081 465 R CA -0.105 56.060 56.100 0.109 0.000 1.154 465 R CB 1.050 31.442 30.300 0.155 0.000 1.063 465 R HN 0.739 nan 8.270 nan 0.000 0.519 466 T N 0.730 115.328 114.554 0.073 0.000 2.665 466 T HA -0.228 4.118 4.350 -0.007 0.000 0.268 466 T C 1.822 176.552 174.700 0.051 0.000 1.035 466 T CA 2.182 64.311 62.100 0.048 0.000 1.151 466 T CB -0.255 68.634 68.868 0.036 0.000 0.862 466 T HN 0.803 nan 8.240 nan 0.000 0.438 467 S N 1.678 117.412 115.700 0.057 0.000 2.382 467 S HA -0.128 4.338 4.470 -0.007 0.000 0.228 467 S C 1.912 176.550 174.600 0.064 0.000 1.027 467 S CA 1.167 59.401 58.200 0.056 0.000 0.991 467 S CB -0.455 62.773 63.200 0.046 0.000 0.823 467 S HN 0.594 nan 8.310 nan 0.000 0.469 468 E N 0.519 120.755 120.200 0.061 0.000 2.106 468 E HA -0.001 4.345 4.350 -0.007 0.000 0.192 468 E C 1.959 178.592 176.600 0.055 0.000 0.984 468 E CA 0.947 57.382 56.400 0.057 0.000 0.806 468 E CB -0.220 29.512 29.700 0.053 0.000 0.750 468 E HN 0.393 nan 8.360 nan 0.000 0.458 469 L N 0.978 122.233 121.223 0.053 0.000 2.179 469 L HA -0.053 4.283 4.340 -0.007 0.000 0.208 469 L C 2.282 179.186 176.870 0.056 0.000 1.096 469 L CA 1.322 56.191 54.840 0.048 0.000 0.779 469 L CB -0.175 41.907 42.059 0.039 0.000 0.922 469 L HN -0.080 nan 8.230 nan 0.000 0.443 470 R N -0.794 119.743 120.500 0.062 0.000 2.073 470 R HA -0.189 4.147 4.340 -0.007 0.000 0.234 470 R C 2.265 178.626 176.300 0.101 0.000 1.134 470 R CA 1.915 58.061 56.100 0.076 0.000 0.952 470 R CB -0.481 29.865 30.300 0.077 0.000 0.850 470 R HN 0.363 nan 8.270 nan 0.000 0.433 471 L N 0.675 121.963 121.223 0.108 0.000 2.083 471 L HA -0.112 4.224 4.340 -0.007 0.000 0.209 471 L C 2.033 178.957 176.870 0.091 0.000 1.083 471 L CA 1.812 56.730 54.840 0.131 0.000 0.752 471 L CB -0.272 41.854 42.059 0.111 0.000 0.899 471 L HN 0.073 nan 8.230 nan 0.000 0.433 472 S N -0.963 114.777 115.700 0.067 0.000 2.428 472 S HA -0.137 4.329 4.470 -0.007 0.000 0.230 472 S C 1.835 176.472 174.600 0.061 0.000 1.014 472 S CA 1.467 59.699 58.200 0.053 0.000 0.957 472 S CB -0.268 62.959 63.200 0.045 0.000 0.784 472 S HN 0.550 nan 8.310 nan 0.000 0.499 473 M N 1.108 120.747 119.600 0.066 0.000 2.160 473 M HA -0.067 4.409 4.480 -0.007 0.000 0.264 473 M C 2.044 178.376 176.300 0.052 0.000 1.073 473 M CA 1.324 56.657 55.300 0.055 0.000 1.142 473 M CB -0.200 32.431 32.600 0.051 0.000 1.358 473 M HN 0.215 nan 8.290 nan 0.000 0.422 474 Q N 0.168 120.025 119.800 0.094 0.000 2.084 474 Q HA -0.154 4.182 4.340 -0.007 0.000 0.202 474 Q C 1.921 178.028 176.000 0.178 0.000 0.978 474 Q CA 1.250 57.144 55.803 0.151 0.000 0.844 474 Q CB 0.012 28.911 28.738 0.268 0.000 0.898 474 Q HN 0.364 nan 8.270 nan 0.000 0.426 475 K N 0.026 120.495 120.400 0.115 0.000 2.217 475 K HA 0.033 4.349 4.320 -0.007 0.000 0.202 475 K C 2.120 178.767 176.600 0.077 0.000 1.051 475 K CA 0.660 56.967 56.287 0.034 0.000 0.952 475 K CB -0.056 32.395 32.500 -0.082 0.000 0.736 475 K HN 0.027 nan 8.250 nan 0.000 0.453 476 S N 1.043 116.809 115.700 0.109 0.000 2.368 476 S HA -0.032 4.434 4.470 -0.007 0.000 0.224 476 S C 1.894 176.643 174.600 0.248 0.000 1.029 476 S CA 0.997 59.322 58.200 0.208 0.000 0.988 476 S CB -0.029 63.256 63.200 0.142 0.000 0.838 476 S HN 0.199 nan 8.310 nan 0.000 0.462 477 M N 0.821 120.476 119.600 0.092 0.000 2.254 477 M HA 0.011 4.487 4.480 -0.007 0.000 0.265 477 M C 2.192 178.639 176.300 0.245 0.000 1.066 477 M CA 1.168 56.468 55.300 0.000 0.000 1.123 477 M CB -1.166 31.121 32.600 -0.521 0.000 1.388 477 M HN 0.239 nan 8.290 nan 0.000 0.425 478 Q N 0.540 120.514 119.800 0.290 0.000 2.172 478 Q HA -0.073 4.263 4.340 -0.007 0.000 0.200 478 Q C 2.045 178.184 176.000 0.233 0.000 0.964 478 Q CA 2.018 58.058 55.803 0.395 0.000 0.855 478 Q CB 0.021 28.964 28.738 0.342 0.000 0.918 478 Q HN 0.588 nan 8.270 nan 0.000 0.444 479 S N -2.413 113.339 115.700 0.088 0.000 2.483 479 S HA 0.033 4.499 4.470 -0.007 0.000 0.221 479 S C 1.213 175.714 174.600 -0.164 0.000 1.030 479 S CA 0.427 58.576 58.200 -0.085 0.000 0.925 479 S CB -0.203 62.858 63.200 -0.231 0.000 0.795 479 S HN 0.486 nan 8.310 nan 0.000 0.511 480 H N 1.272 120.406 119.070 0.107 0.000 2.516 480 H HA 0.569 5.121 4.556 -0.007 0.000 0.284 480 H C 1.153 176.553 175.328 0.119 0.000 0.999 480 H CA 0.689 56.788 56.048 0.086 0.000 1.303 480 H CB 0.322 30.117 29.762 0.055 0.000 1.452 480 H HN 0.521 nan 8.280 nan 0.000 0.530 481 A N 0.836 123.840 122.820 0.307 0.000 3.113 481 A HA 0.698 5.014 4.320 -0.007 0.000 0.307 481 A C 0.629 178.458 177.584 0.408 0.000 1.025 481 A CA -0.029 52.212 52.037 0.339 0.000 1.012 481 A CB -0.575 18.656 19.000 0.386 0.000 1.085 481 A HN 0.378 nan 8.150 nan 0.000 0.519 482 A N -0.232 122.705 122.820 0.195 0.000 2.645 482 A HA 0.512 4.828 4.320 -0.007 0.000 0.245 482 A C 1.540 178.841 177.584 -0.472 0.000 1.758 482 A CA 0.575 52.592 52.037 -0.033 0.000 0.850 482 A CB -0.572 18.411 19.000 -0.029 0.000 1.656 482 A HN 0.649 nan 8.150 nan 0.000 0.641 483 V N -1.420 117.999 119.914 -0.825 0.000 2.270 483 V HA -0.076 4.040 4.120 -0.007 0.000 0.245 483 V C 0.738 176.487 176.094 -0.575 0.000 1.043 483 V CA 1.310 63.081 62.300 -0.883 0.000 1.014 483 V CB -1.012 30.339 31.823 -0.787 0.000 0.645 483 V HN 0.478 nan 8.190 nan 0.000 0.447 484 F N 1.224 121.038 119.950 -0.226 0.000 2.379 484 F HA 0.653 5.176 4.527 -0.006 0.000 0.332 484 F C 0.602 176.339 175.800 -0.104 0.000 1.096 484 F CA -0.694 57.221 58.000 -0.141 0.000 1.105 484 F CB 0.867 39.805 39.000 -0.103 0.000 1.189 484 F HN 0.127 nan 8.300 nan 0.000 0.515 485 R N 1.102 121.656 120.500 0.090 0.000 2.561 485 R HA 0.699 5.035 4.340 -0.007 0.000 0.266 485 R C -2.026 174.302 176.300 0.046 0.000 1.091 485 R CA -1.020 55.116 56.100 0.059 0.000 0.927 485 R CB 0.946 31.275 30.300 0.049 0.000 1.240 485 R HN 0.484 nan 8.270 nan 0.000 0.449 486 V N -0.689 119.259 119.914 0.057 0.000 2.732 486 V HA 0.631 4.747 4.120 -0.007 0.000 0.310 486 V C 1.331 177.465 176.094 0.065 0.000 1.053 486 V CA 0.010 62.342 62.300 0.055 0.000 0.957 486 V CB 1.564 33.408 31.823 0.034 0.000 1.018 486 V HN 0.892 nan 8.190 nan 0.000 0.452 487 G N 1.525 110.375 108.800 0.084 0.000 2.475 487 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.220 487 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.220 487 G C 1.351 176.280 174.900 0.048 0.000 1.125 487 G CA 1.319 46.466 45.100 0.079 0.000 0.755 487 G HN 0.814 nan 8.290 nan 0.000 0.565 488 S N -0.384 115.343 115.700 0.045 0.000 2.356 488 S HA -0.104 4.362 4.470 -0.007 0.000 0.223 488 S C 2.281 176.909 174.600 0.047 0.000 1.032 488 S CA 1.090 59.311 58.200 0.035 0.000 1.005 488 S CB -0.393 62.824 63.200 0.028 0.000 0.867 488 S HN 0.163 nan 8.310 nan 0.000 0.449 489 V N 1.538 121.496 119.914 0.073 0.000 2.719 489 V HA 0.081 4.197 4.120 -0.007 0.000 0.252 489 V C 1.775 177.963 176.094 0.158 0.000 1.065 489 V CA 1.004 63.391 62.300 0.145 0.000 1.086 489 V CB -0.364 31.540 31.823 0.135 0.000 0.700 489 V HN 0.409 nan 8.190 nan 0.000 0.467 490 L N -0.838 120.431 121.223 0.077 0.000 2.156 490 L HA -0.096 4.240 4.340 -0.007 0.000 0.208 490 L C 2.667 179.490 176.870 -0.077 0.000 1.095 490 L CA 1.022 55.877 54.840 0.025 0.000 0.770 490 L CB -0.455 41.622 42.059 0.029 0.000 0.914 490 L HN 0.286 nan 8.230 nan 0.000 0.439 491 Q N -0.118 119.641 119.800 -0.069 0.000 2.079 491 Q HA -0.239 4.097 4.340 -0.007 0.000 0.200 491 Q C 2.031 177.946 176.000 -0.141 0.000 0.974 491 Q CA 1.393 57.126 55.803 -0.116 0.000 0.840 491 Q CB -0.028 28.673 28.738 -0.061 0.000 0.898 491 Q HN 0.530 nan 8.270 nan 0.000 0.430 492 E N -0.410 119.722 120.200 -0.113 0.000 2.106 492 E HA -0.125 4.221 4.350 -0.007 0.000 0.192 492 E C 1.872 178.245 176.600 -0.377 0.000 0.984 492 E CA 0.929 57.234 56.400 -0.158 0.000 0.806 492 E CB -0.070 29.601 29.700 -0.049 0.000 0.750 492 E HN 0.397 nan 8.360 nan 0.000 0.458 493 G N 0.420 108.888 108.800 -0.552 0.000 2.408 493 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.217 493 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.217 493 G C 1.699 176.427 174.900 -0.288 0.000 1.150 493 G CA 0.826 45.531 45.100 -0.660 0.000 0.776 493 G HN 0.345 nan 8.290 nan 0.000 0.542 494 C N 1.199 120.340 119.300 -0.265 0.000 2.436 494 C HA -0.020 4.436 4.460 -0.007 0.000 0.277 494 C C 2.931 177.858 174.990 -0.105 0.000 1.241 494 C CA 1.315 60.148 59.018 -0.308 0.000 1.721 494 C CB -0.758 26.532 27.740 -0.749 0.000 2.043 494 C HN 0.809 nan 8.230 nan 0.000 0.472 495 E N 0.966 121.099 120.200 -0.112 0.000 2.274 495 E HA -0.211 4.135 4.350 -0.007 0.000 0.194 495 E C 1.948 178.544 176.600 -0.007 0.000 0.996 495 E CA 0.960 57.352 56.400 -0.014 0.000 0.840 495 E CB -0.292 29.393 29.700 -0.025 0.000 0.772 495 E HN 0.595 nan 8.360 nan 0.000 0.491 496 K N 0.508 120.869 120.400 -0.065 0.000 2.062 496 K HA -0.044 4.272 4.320 -0.007 0.000 0.205 496 K C 2.024 178.628 176.600 0.007 0.000 1.051 496 K CA 0.787 57.046 56.287 -0.047 0.000 0.941 496 K CB 0.132 32.558 32.500 -0.124 0.000 0.719 496 K HN 0.113 nan 8.250 nan 0.000 0.440 497 I N 1.412 121.991 120.570 0.016 0.000 2.353 497 I HA -0.213 3.953 4.170 -0.007 0.000 0.248 497 I C 2.286 178.473 176.117 0.116 0.000 1.119 497 I CA 0.764 62.105 61.300 0.069 0.000 1.417 497 I CB -0.806 37.238 38.000 0.073 0.000 1.078 497 I HN 0.235 nan 8.210 nan 0.000 0.421 498 L N 1.134 122.437 121.223 0.133 0.000 2.083 498 L HA -0.157 4.179 4.340 -0.007 0.000 0.209 498 L C 2.693 179.645 176.870 0.136 0.000 1.083 498 L CA 1.693 56.612 54.840 0.132 0.000 0.752 498 L CB -0.701 41.450 42.059 0.152 0.000 0.899 498 L HN 0.094 nan 8.230 nan 0.000 0.433 499 R N -0.786 119.774 120.500 0.101 0.000 2.092 499 R HA -0.103 4.233 4.340 -0.007 0.000 0.231 499 R C 2.134 178.492 176.300 0.097 0.000 1.119 499 R CA 1.519 57.670 56.100 0.086 0.000 0.970 499 R CB -0.248 30.084 30.300 0.053 0.000 0.864 499 R HN 0.445 nan 8.270 nan 0.000 0.440 500 L N -0.629 120.656 121.223 0.102 0.000 2.395 500 L HA -0.102 4.234 4.340 -0.007 0.000 0.218 500 L C 1.901 178.840 176.870 0.114 0.000 1.130 500 L CA 0.518 55.414 54.840 0.093 0.000 0.826 500 L CB -0.302 41.804 42.059 0.079 0.000 0.941 500 L HN 0.231 nan 8.230 nan 0.000 0.451 501 Y N 0.734 121.051 120.300 0.029 0.000 2.314 501 Y HA -0.063 4.483 4.550 -0.007 0.000 0.293 501 Y C 2.313 178.230 175.900 0.027 0.000 1.129 501 Y CA 1.295 59.407 58.100 0.019 0.000 1.201 501 Y CB -0.131 38.331 38.460 0.003 0.000 0.999 501 Y HN 0.067 nan 8.280 nan 0.000 0.541 502 G N -0.759 108.133 108.800 0.154 0.000 2.448 502 G HA2 -0.189 3.767 3.960 -0.007 0.000 0.218 502 G HA3 -0.189 3.767 3.960 -0.007 0.000 0.218 502 G C 1.113 176.070 174.900 0.095 0.000 1.135 502 G CA 0.920 46.080 45.100 0.101 0.000 0.784 502 G HN 0.314 nan 8.290 nan 0.000 0.543 503 D N 0.378 120.834 120.400 0.093 0.000 2.371 503 D HA 0.014 4.650 4.640 -0.007 0.000 0.221 503 D C 2.396 178.742 176.300 0.077 0.000 0.986 503 D CA 0.111 54.191 54.000 0.133 0.000 0.899 503 D CB 0.078 40.920 40.800 0.071 0.000 0.902 503 D HN 0.301 nan 8.370 nan 0.000 0.530 504 L N 0.492 121.686 121.223 -0.049 0.000 2.275 504 L HA -0.134 4.202 4.340 -0.007 0.000 0.215 504 L C 2.258 179.058 176.870 -0.116 0.000 1.119 504 L CA 0.679 55.446 54.840 -0.122 0.000 0.790 504 L CB -0.164 41.722 42.059 -0.287 0.000 0.919 504 L HN -0.063 nan 8.230 nan 0.000 0.443 505 Q N -0.616 119.105 119.800 -0.131 0.000 2.224 505 Q HA -0.093 4.243 4.340 -0.007 0.000 0.203 505 Q C 1.077 176.892 176.000 -0.310 0.000 0.970 505 Q CA 1.117 56.774 55.803 -0.242 0.000 0.865 505 Q CB -0.127 28.412 28.738 -0.332 0.000 0.922 505 Q HN 0.646 nan 8.270 nan 0.000 0.445 506 H N -0.164 118.881 119.070 -0.041 0.000 2.605 506 H HA 0.259 4.810 4.556 -0.007 0.000 0.308 506 H C 0.087 175.396 175.328 -0.031 0.000 1.080 506 H CA -0.212 55.818 56.048 -0.030 0.000 1.119 506 H CB -0.020 29.732 29.762 -0.018 0.000 1.479 506 H HN 0.084 nan 8.280 nan 0.000 0.537 507 L N 1.399 122.633 121.223 0.019 0.000 2.397 507 L HA 0.157 4.493 4.340 -0.007 0.000 0.271 507 L C 0.653 177.513 176.870 -0.018 0.000 1.148 507 L CA 0.128 54.970 54.840 0.004 0.000 0.825 507 L CB 0.993 43.037 42.059 -0.025 0.000 1.117 507 L HN 0.022 nan 8.230 nan 0.000 0.456 508 K N 1.761 122.152 120.400 -0.014 0.000 2.274 508 K HA 0.464 4.780 4.320 -0.007 0.000 0.262 508 K C -1.249 175.305 176.600 -0.076 0.000 0.961 508 K CA -0.434 55.805 56.287 -0.081 0.000 0.833 508 K CB 1.416 33.876 32.500 -0.067 0.000 1.102 508 K HN 0.512 nan 8.250 nan 0.000 0.436 509 T N 4.081 118.535 114.554 -0.167 0.000 2.841 509 T HA 0.337 4.683 4.350 -0.007 0.000 0.285 509 T C 0.212 174.794 174.700 -0.196 0.000 0.991 509 T CA -0.486 61.560 62.100 -0.090 0.000 0.966 509 T CB 0.711 69.533 68.868 -0.077 0.000 0.962 509 T HN 0.410 nan 8.240 nan 0.000 0.438 510 F N 0.506 120.441 119.950 -0.024 0.000 2.343 510 F HA 0.207 4.730 4.527 -0.007 0.000 0.286 510 F C 1.406 177.188 175.800 -0.030 0.000 1.057 510 F CA -0.224 57.767 58.000 -0.016 0.000 1.365 510 F CB 0.284 39.280 39.000 -0.008 0.000 1.114 510 F HN 0.411 nan 8.300 nan 0.000 0.545 511 D N 0.759 121.246 120.400 0.145 0.000 2.371 511 D HA 0.078 4.714 4.640 -0.007 0.000 0.256 511 D C 0.580 176.851 176.300 -0.050 0.000 1.193 511 D CA 0.301 54.331 54.000 0.048 0.000 0.881 511 D CB 0.553 41.376 40.800 0.038 0.000 1.143 511 D HN -0.043 nan 8.370 nan 0.000 0.473 512 R N 2.742 123.203 120.500 -0.065 0.000 2.577 512 R HA 0.284 4.620 4.340 -0.007 0.000 0.344 512 R C 0.611 176.823 176.300 -0.148 0.000 1.037 512 R CA -0.437 55.555 56.100 -0.180 0.000 1.102 512 R CB 0.886 31.129 30.300 -0.096 0.000 1.313 512 R HN 0.369 nan 8.270 nan 0.000 0.561 513 G N 0.073 108.827 108.800 -0.076 0.000 2.477 513 G HA2 0.283 4.238 3.960 -0.007 0.000 0.304 513 G HA3 0.283 4.238 3.960 -0.007 0.000 0.304 513 G C 0.953 175.833 174.900 -0.033 0.000 1.175 513 G CA -0.496 44.586 45.100 -0.031 0.000 0.907 513 G HN -0.094 nan 8.290 nan 0.000 0.509 514 M N 0.086 119.687 119.600 0.001 0.000 2.191 514 M HA 0.019 4.495 4.480 -0.007 0.000 0.262 514 M C 1.085 177.405 176.300 0.034 0.000 1.083 514 M CA 0.823 56.134 55.300 0.019 0.000 1.154 514 M CB -0.383 32.235 32.600 0.031 0.000 1.344 514 M HN 0.138 nan 8.290 nan 0.000 0.431 515 V N 0.839 120.794 119.914 0.069 0.000 2.521 515 V HA -0.096 4.020 4.120 -0.007 0.000 0.286 515 V C -0.590 175.629 176.094 0.209 0.000 1.034 515 V CA -0.238 62.144 62.300 0.136 0.000 1.045 515 V CB -0.688 31.226 31.823 0.151 0.000 0.974 515 V HN 0.687 nan 8.190 nan 0.000 0.480 516 W N 4.200 125.492 121.300 -0.014 0.000 6.228 516 W HA -0.220 4.436 4.660 -0.007 0.000 0.430 516 W C 0.830 177.331 176.519 -0.029 0.000 1.759 516 W CA 0.406 57.741 57.345 -0.017 0.000 1.013 516 W CB -0.687 28.769 29.460 -0.007 0.000 2.940 516 W HN 0.707 nan 8.180 nan 0.000 1.326 517 N N 1.287 120.003 118.700 0.027 0.000 3.083 517 N HA 0.081 4.817 4.740 -0.007 0.000 0.260 517 N C 1.335 176.824 175.510 -0.034 0.000 1.163 517 N CA 0.784 53.833 53.050 -0.001 0.000 1.060 517 N CB 0.511 38.959 38.487 -0.064 0.000 1.345 517 N HN 0.311 nan 8.380 nan 0.000 0.515 518 T N -1.458 113.130 114.554 0.056 0.000 2.929 518 T HA -0.144 4.202 4.350 -0.007 0.000 0.271 518 T C 1.309 176.004 174.700 -0.009 0.000 1.085 518 T CA 0.798 62.921 62.100 0.038 0.000 1.125 518 T CB 0.144 69.091 68.868 0.132 0.000 0.874 518 T HN 0.197 nan 8.240 nan 0.000 0.494 519 D N 0.839 121.237 120.400 -0.003 0.000 2.149 519 D HA -0.018 4.618 4.640 -0.007 0.000 0.201 519 D C 1.830 178.099 176.300 -0.052 0.000 0.972 519 D CA 0.405 54.402 54.000 -0.005 0.000 0.835 519 D CB -0.317 40.503 40.800 0.033 0.000 0.966 519 D HN 0.354 nan 8.370 nan 0.000 0.476 520 L N 0.294 121.459 121.223 -0.095 0.000 2.095 520 L HA -0.017 4.319 4.340 -0.007 0.000 0.204 520 L C 2.383 179.111 176.870 -0.237 0.000 1.080 520 L CA 1.442 56.191 54.840 -0.152 0.000 0.759 520 L CB -0.681 41.278 42.059 -0.167 0.000 0.914 520 L HN 0.087 nan 8.230 nan 0.000 0.439 521 V N -3.175 116.564 119.914 -0.292 0.000 2.515 521 V HA -0.152 3.964 4.120 -0.007 0.000 0.250 521 V C 2.128 178.014 176.094 -0.346 0.000 1.058 521 V CA 1.741 63.741 62.300 -0.500 0.000 1.064 521 V CB -1.070 30.452 31.823 -0.501 0.000 0.675 521 V HN 0.534 nan 8.190 nan 0.000 0.461 522 E N 0.653 120.757 120.200 -0.160 0.000 2.208 522 E HA -0.086 4.260 4.350 -0.007 0.000 0.193 522 E C 2.256 178.821 176.600 -0.057 0.000 0.988 522 E CA 1.512 57.873 56.400 -0.065 0.000 0.828 522 E CB -0.169 29.517 29.700 -0.023 0.000 0.763 522 E HN 0.715 nan 8.360 nan 0.000 0.478 523 T N 1.160 115.660 114.554 -0.089 0.000 2.896 523 T HA -0.030 4.316 4.350 -0.007 0.000 0.263 523 T C 1.938 176.586 174.700 -0.088 0.000 1.050 523 T CA 0.465 62.522 62.100 -0.072 0.000 1.140 523 T CB -0.034 68.791 68.868 -0.072 0.000 0.877 523 T HN 0.067 nan 8.240 nan 0.000 0.457 524 L N 0.796 121.920 121.223 -0.164 0.000 2.046 524 L HA -0.098 4.238 4.340 -0.007 0.000 0.208 524 L C 2.745 179.618 176.870 0.005 0.000 1.077 524 L CA 1.441 56.191 54.840 -0.150 0.000 0.747 524 L CB -0.475 41.326 42.059 -0.429 0.000 0.896 524 L HN 0.292 nan 8.230 nan 0.000 0.432 525 E N -0.262 119.946 120.200 0.014 0.000 2.110 525 E HA -0.270 4.076 4.350 -0.007 0.000 0.193 525 E C 2.096 178.744 176.600 0.080 0.000 0.988 525 E CA 1.093 57.574 56.400 0.134 0.000 0.804 525 E CB -0.128 29.651 29.700 0.130 0.000 0.745 525 E HN 0.264 nan 8.360 nan 0.000 0.458 526 L N 1.330 122.574 121.223 0.035 0.000 2.046 526 L HA -0.235 4.101 4.340 -0.007 0.000 0.208 526 L C 2.121 179.006 176.870 0.025 0.000 1.077 526 L CA 1.766 56.623 54.840 0.029 0.000 0.747 526 L CB -0.266 41.799 42.059 0.010 0.000 0.896 526 L HN 0.069 nan 8.230 nan 0.000 0.432 527 Q N -0.619 119.186 119.800 0.009 0.000 2.061 527 Q HA -0.231 4.105 4.340 -0.007 0.000 0.204 527 Q C 1.946 177.976 176.000 0.051 0.000 0.984 527 Q CA 1.891 57.698 55.803 0.007 0.000 0.846 527 Q CB -0.291 28.443 28.738 -0.007 0.000 0.902 527 Q HN 0.580 nan 8.270 nan 0.000 0.421 528 N N 0.569 119.305 118.700 0.060 0.000 2.106 528 N HA -0.114 4.622 4.740 -0.007 0.000 0.188 528 N C 1.823 177.347 175.510 0.023 0.000 1.029 528 N CA 0.969 54.048 53.050 0.048 0.000 0.848 528 N CB -0.359 38.175 38.487 0.077 0.000 1.007 528 N HN 0.177 nan 8.380 nan 0.000 0.423 529 L N 0.189 121.439 121.223 0.045 0.000 2.042 529 L HA -0.120 4.216 4.340 -0.007 0.000 0.210 529 L C 2.333 179.218 176.870 0.026 0.000 1.076 529 L CA 0.924 55.789 54.840 0.043 0.000 0.749 529 L CB -0.305 41.793 42.059 0.066 0.000 0.893 529 L HN 0.154 nan 8.230 nan 0.000 0.432 530 M N -0.541 119.092 119.600 0.055 0.000 2.080 530 M HA -0.222 4.254 4.480 -0.007 0.000 0.260 530 M C 2.409 178.756 176.300 0.078 0.000 1.068 530 M CA 1.886 57.245 55.300 0.097 0.000 1.109 530 M CB -1.007 31.695 32.600 0.169 0.000 1.342 530 M HN 0.241 nan 8.290 nan 0.000 0.405 531 L N -0.891 120.377 121.223 0.075 0.000 2.127 531 L HA -0.265 4.071 4.340 -0.007 0.000 0.211 531 L C 2.580 179.377 176.870 -0.121 0.000 1.089 531 L CA 0.834 55.669 54.840 -0.008 0.000 0.757 531 L CB -0.561 41.507 42.059 0.014 0.000 0.899 531 L HN 0.364 nan 8.230 nan 0.000 0.434 532 C N -0.834 118.364 119.300 -0.170 0.000 2.466 532 C HA -0.032 4.424 4.460 -0.007 0.000 0.278 532 C C 3.107 177.962 174.990 -0.225 0.000 1.288 532 C CA 0.525 59.327 59.018 -0.360 0.000 1.722 532 C CB -0.906 26.477 27.740 -0.594 0.000 2.017 532 C HN 0.614 nan 8.230 nan 0.000 0.488 533 A N 0.440 123.204 122.820 -0.093 0.000 1.877 533 A HA -0.120 4.196 4.320 -0.007 0.000 0.216 533 A C 2.005 179.590 177.584 0.002 0.000 1.186 533 A CA 1.535 53.555 52.037 -0.029 0.000 0.620 533 A CB -0.622 18.369 19.000 -0.016 0.000 0.822 533 A HN 0.504 nan 8.150 nan 0.000 0.443 534 L N -0.413 120.800 121.223 -0.016 0.000 2.042 534 L HA -0.260 4.076 4.340 -0.007 0.000 0.210 534 L C 2.828 179.708 176.870 0.017 0.000 1.076 534 L CA 2.056 56.894 54.840 -0.002 0.000 0.749 534 L CB -0.453 41.503 42.059 -0.171 0.000 0.893 534 L HN 0.470 nan 8.230 nan 0.000 0.432 535 Q N -1.605 118.155 119.800 -0.065 0.000 2.172 535 Q HA -0.130 4.206 4.340 -0.007 0.000 0.200 535 Q C 2.083 178.092 176.000 0.015 0.000 0.964 535 Q CA 1.680 57.450 55.803 -0.056 0.000 0.855 535 Q CB -0.187 28.475 28.738 -0.127 0.000 0.918 535 Q HN 0.500 nan 8.270 nan 0.000 0.444 536 T N 1.133 115.706 114.554 0.031 0.000 2.737 536 T HA -0.120 4.226 4.350 -0.007 0.000 0.265 536 T C 1.790 176.550 174.700 0.100 0.000 1.038 536 T CA 0.950 63.109 62.100 0.098 0.000 1.144 536 T CB -0.126 68.848 68.868 0.178 0.000 0.866 536 T HN 0.137 nan 8.240 nan 0.000 0.434 537 I N -0.171 120.468 120.570 0.114 0.000 2.406 537 I HA -0.011 4.155 4.170 -0.007 0.000 0.249 537 I C 1.839 177.989 176.117 0.055 0.000 1.122 537 I CA 1.126 62.480 61.300 0.089 0.000 1.431 537 I CB -0.218 37.821 38.000 0.065 0.000 1.087 537 I HN 0.175 nan 8.210 nan 0.000 0.424 538 Y N 0.461 120.750 120.300 -0.019 0.000 2.220 538 Y HA -0.022 4.524 4.550 -0.007 0.000 0.291 538 Y C 2.559 178.450 175.900 -0.016 0.000 1.129 538 Y CA 1.590 59.680 58.100 -0.017 0.000 1.161 538 Y CB -1.109 37.336 38.460 -0.026 0.000 0.997 538 Y HN 0.190 nan 8.280 nan 0.000 0.522 539 G N -0.712 108.160 108.800 0.121 0.000 2.422 539 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.218 539 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.218 539 G C 1.878 176.719 174.900 -0.098 0.000 1.146 539 G CA 0.903 46.022 45.100 0.032 0.000 0.769 539 G HN 0.460 nan 8.290 nan 0.000 0.547 540 A N 1.484 124.238 122.820 -0.111 0.000 1.898 540 A HA 0.016 4.332 4.320 -0.007 0.000 0.216 540 A C 2.187 179.754 177.584 -0.028 0.000 1.181 540 A CA 2.116 54.057 52.037 -0.161 0.000 0.620 540 A CB -0.380 18.637 19.000 0.029 0.000 0.819 540 A HN 0.516 nan 8.150 nan 0.000 0.442 541 E N 0.332 120.513 120.200 -0.031 0.000 2.152 541 E HA 0.102 4.448 4.350 -0.007 0.000 0.192 541 E C 1.684 178.245 176.600 -0.064 0.000 0.983 541 E CA 1.484 57.860 56.400 -0.039 0.000 0.818 541 E CB -0.473 29.168 29.700 -0.099 0.000 0.758 541 E HN 0.390 nan 8.360 nan 0.000 0.467 542 A N 0.991 123.780 122.820 -0.052 0.000 1.930 542 A HA 0.010 4.326 4.320 -0.007 0.000 0.215 542 A C 1.643 179.063 177.584 -0.273 0.000 1.176 542 A CA 0.584 52.615 52.037 -0.010 0.000 0.632 542 A CB -0.441 18.664 19.000 0.175 0.000 0.819 542 A HN 0.197 nan 8.150 nan 0.000 0.445 543 R N 1.174 121.387 120.500 -0.479 0.000 2.343 543 R HA 0.136 4.472 4.340 -0.007 0.000 0.326 543 R C -0.912 174.809 176.300 -0.964 0.000 1.055 543 R CA 0.167 55.599 56.100 -1.113 0.000 0.961 543 R CB 0.022 29.878 30.300 -0.741 0.000 0.978 543 R HN 0.200 nan 8.270 nan 0.000 0.443 544 K N 5.307 124.761 120.400 -1.576 0.000 2.598 544 K HA 0.100 4.416 4.320 -0.007 0.000 0.226 544 K C -0.943 175.088 176.600 -0.950 0.000 1.156 544 K CA -0.255 55.262 56.287 -1.283 0.000 1.122 544 K CB 0.483 32.011 32.500 -1.619 0.000 1.739 544 K HN 0.712 nan 8.250 nan 0.000 0.472 545 E N -1.643 118.291 120.200 -0.445 0.000 2.429 545 E HA 0.283 4.629 4.350 -0.007 0.000 0.280 545 E C -1.216 175.396 176.600 0.020 0.000 1.068 545 E CA -1.031 55.314 56.400 -0.092 0.000 0.837 545 E CB 1.049 30.713 29.700 -0.060 0.000 1.357 545 E HN -0.125 nan 8.360 nan 0.000 0.455 546 S N 0.518 116.267 115.700 0.082 0.000 2.567 546 S HA 0.345 4.811 4.470 -0.007 0.000 0.262 546 S C -0.704 173.980 174.600 0.141 0.000 1.237 546 S CA -0.582 57.658 58.200 0.066 0.000 1.093 546 S CB 0.021 63.258 63.200 0.061 0.000 1.095 546 S HN 0.374 nan 8.310 nan 0.000 0.489 547 R N 1.924 122.558 120.500 0.223 0.000 2.437 547 R HA 0.589 4.925 4.340 -0.007 0.000 0.310 547 R C 0.994 177.520 176.300 0.377 0.000 0.955 547 R CA 0.356 56.638 56.100 0.304 0.000 0.851 547 R CB 0.751 31.280 30.300 0.381 0.000 1.161 547 R HN 0.700 nan 8.270 nan 0.000 0.446 548 G N 2.705 111.667 108.800 0.269 0.000 2.629 548 G HA2 -0.469 3.487 3.960 -0.007 0.000 0.313 548 G HA3 -0.469 3.487 3.960 -0.007 0.000 0.313 548 G C 0.727 175.760 174.900 0.221 0.000 1.217 548 G CA 0.577 45.824 45.100 0.245 0.000 0.994 548 G HN 0.799 nan 8.290 nan 0.000 0.549 549 A N -0.865 122.132 122.820 0.295 0.000 2.016 549 A HA 0.176 4.492 4.320 -0.007 0.000 0.217 549 A C 1.343 179.013 177.584 0.143 0.000 1.162 549 A CA 1.615 53.777 52.037 0.207 0.000 0.662 549 A CB -0.389 18.774 19.000 0.270 0.000 0.812 549 A HN 1.050 nan 8.150 nan 0.000 0.450 550 H N 0.710 119.828 119.070 0.079 0.000 3.089 550 H HA 0.491 5.043 4.556 -0.007 0.000 0.262 550 H C -0.648 174.647 175.328 -0.055 0.000 1.160 550 H CA 0.285 56.273 56.048 -0.099 0.000 1.482 550 H CB 0.055 29.569 29.762 -0.413 0.000 1.511 550 H HN 0.264 nan 8.280 nan 0.000 0.483 551 A N 7.192 129.777 122.820 -0.393 0.000 2.318 551 A HA 0.507 4.823 4.320 -0.007 0.000 0.317 551 A C -0.317 177.082 177.584 -0.309 0.000 1.159 551 A CA -0.917 50.943 52.037 -0.295 0.000 0.799 551 A CB 0.932 19.778 19.000 -0.255 0.000 1.194 551 A HN 0.696 nan 8.150 nan 0.000 0.479 552 R N 2.060 122.448 120.500 -0.185 0.000 2.387 552 R HA 0.288 4.624 4.340 -0.007 0.000 0.314 552 R C 0.072 176.404 176.300 0.054 0.000 0.958 552 R CA -0.543 55.521 56.100 -0.061 0.000 0.846 552 R CB 1.574 31.881 30.300 0.011 0.000 1.147 552 R HN 0.852 nan 8.270 nan 0.000 0.447 553 E N 1.482 121.725 120.200 0.072 0.000 2.107 553 E HA -0.165 4.181 4.350 -0.007 0.000 0.191 553 E C 0.739 177.332 176.600 -0.011 0.000 0.982 553 E CA 1.523 57.955 56.400 0.055 0.000 0.809 553 E CB 0.324 30.043 29.700 0.030 0.000 0.756 553 E HN 0.579 nan 8.360 nan 0.000 0.459 554 D N -0.112 120.265 120.400 -0.039 0.000 2.162 554 D HA -0.136 4.500 4.640 -0.007 0.000 0.203 554 D C 0.493 176.552 176.300 -0.401 0.000 0.967 554 D CA 0.592 54.463 54.000 -0.216 0.000 0.840 554 D CB -0.534 40.122 40.800 -0.239 0.000 0.972 554 D HN 0.083 nan 8.370 nan 0.000 0.482 555 F N 1.432 121.372 119.950 -0.017 0.000 2.366 555 F HA 0.291 4.813 4.527 -0.007 0.000 0.328 555 F C 1.473 177.269 175.800 -0.006 0.000 1.180 555 F CA -0.887 57.106 58.000 -0.013 0.000 1.232 555 F CB 0.968 39.943 39.000 -0.042 0.000 1.513 555 F HN -0.193 nan 8.300 nan 0.000 0.540 556 K N -0.524 119.939 120.400 0.105 0.000 2.442 556 K HA -0.031 4.285 4.320 -0.007 0.000 0.198 556 K C 0.011 176.678 176.600 0.112 0.000 1.042 556 K CA 0.810 57.154 56.287 0.094 0.000 0.958 556 K CB 0.085 32.624 32.500 0.066 0.000 0.766 556 K HN 0.298 nan 8.250 nan 0.000 0.474 557 E N 1.838 122.121 120.200 0.138 0.000 2.343 557 E HA 0.115 4.461 4.350 -0.007 0.000 0.269 557 E C -0.360 176.332 176.600 0.153 0.000 1.047 557 E CA -0.434 56.050 56.400 0.140 0.000 0.874 557 E CB 1.038 30.828 29.700 0.149 0.000 1.033 557 E HN -0.001 nan 8.360 nan 0.000 0.409 558 R N 2.497 123.084 120.500 0.146 0.000 2.235 558 R HA 0.202 4.538 4.340 -0.007 0.000 0.338 558 R C -1.110 175.297 176.300 0.178 0.000 1.087 558 R CA -0.454 55.743 56.100 0.161 0.000 0.948 558 R CB -0.001 30.388 30.300 0.148 0.000 1.099 558 R HN 0.192 nan 8.270 nan 0.000 0.483 559 V N 5.925 125.968 119.914 0.216 0.000 2.368 559 V HA 0.156 4.272 4.120 -0.007 0.000 0.266 559 V C 0.414 176.652 176.094 0.240 0.000 1.045 559 V CA -0.296 62.150 62.300 0.243 0.000 0.899 559 V CB 1.034 33.057 31.823 0.334 0.000 1.006 559 V HN 0.614 nan 8.190 nan 0.000 0.470 560 D N 3.333 123.842 120.400 0.182 0.000 2.494 560 D HA 0.292 4.928 4.640 -0.007 0.000 0.259 560 D C 0.854 177.125 176.300 -0.048 0.000 1.109 560 D CA -0.534 53.537 54.000 0.118 0.000 1.040 560 D CB 1.473 42.426 40.800 0.256 0.000 1.175 560 D HN 0.575 nan 8.370 nan 0.000 0.584 561 E N -0.653 119.347 120.200 -0.334 0.000 2.268 561 E HA -0.069 4.277 4.350 -0.007 0.000 0.195 561 E C -0.145 176.146 176.600 -0.515 0.000 0.995 561 E CA 1.229 57.280 56.400 -0.581 0.000 0.836 561 E CB -0.253 28.987 29.700 -0.766 0.000 0.763 561 E HN 0.394 nan 8.360 nan 0.000 0.491 562 Y N -0.510 119.698 120.300 -0.153 0.000 2.602 562 Y HA 0.330 4.877 4.550 -0.006 0.000 0.342 562 Y C -0.317 175.422 175.900 -0.269 0.000 1.029 562 Y CA -1.544 56.337 58.100 -0.366 0.000 1.080 562 Y CB 1.415 39.367 38.460 -0.847 0.000 1.284 562 Y HN -0.244 nan 8.280 nan 0.000 0.485 563 D N 0.996 121.371 120.400 -0.041 0.000 2.453 563 D HA 0.082 4.718 4.640 -0.007 0.000 0.223 563 D C -0.248 176.009 176.300 -0.072 0.000 1.183 563 D CA 0.213 54.209 54.000 -0.006 0.000 0.933 563 D CB -0.079 40.728 40.800 0.012 0.000 1.038 563 D HN 0.483 nan 8.370 nan 0.000 0.513 564 Y N 0.910 121.208 120.300 -0.005 0.000 2.632 564 Y HA -0.117 4.429 4.550 -0.006 0.000 0.301 564 Y C 2.472 178.327 175.900 -0.076 0.000 1.172 564 Y CA 0.362 58.421 58.100 -0.069 0.000 1.328 564 Y CB 0.059 38.433 38.460 -0.143 0.000 1.016 564 Y HN 0.352 nan 8.280 nan 0.000 0.529 565 S N 0.002 115.740 115.700 0.063 0.000 2.357 565 S HA -0.094 4.372 4.470 -0.007 0.000 0.221 565 S C 0.871 175.473 174.600 0.003 0.000 1.031 565 S CA 0.123 58.341 58.200 0.031 0.000 0.982 565 S CB -0.352 62.867 63.200 0.031 0.000 0.853 565 S HN 0.404 nan 8.310 nan 0.000 0.458 566 K N 1.749 122.139 120.400 -0.017 0.000 2.090 566 K HA 0.579 4.894 4.320 -0.007 0.000 0.249 566 K C -3.129 173.431 176.600 -0.067 0.000 0.995 566 K CA -2.265 54.001 56.287 -0.035 0.000 0.914 566 K CB -0.472 32.008 32.500 -0.033 0.000 1.057 566 K HN -0.059 nan 8.250 nan 0.000 0.462 567 P HA -0.059 nan 4.420 nan 0.000 0.265 567 P C -0.661 176.553 177.300 -0.144 0.000 1.187 567 P CA -0.199 62.849 63.100 -0.086 0.000 0.766 567 P CB 0.253 31.915 31.700 -0.065 0.000 0.820 568 I N 2.998 123.455 120.570 -0.187 0.000 2.260 568 I HA 0.141 4.307 4.170 -0.007 0.000 0.297 568 I C 0.637 176.611 176.117 -0.240 0.000 1.143 568 I CA 0.873 61.985 61.300 -0.312 0.000 1.271 568 I CB -0.425 37.332 38.000 -0.404 0.000 1.461 568 I HN 0.314 nan 8.210 nan 0.000 0.530 569 Q N 4.630 124.310 119.800 -0.200 0.000 1.650 569 Q HA 0.346 4.682 4.340 -0.007 0.000 0.145 569 Q C 0.981 176.927 176.000 -0.089 0.000 0.480 569 Q CA 0.500 56.226 55.803 -0.128 0.000 0.791 569 Q CB -0.048 28.639 28.738 -0.086 0.000 0.867 569 Q HN 0.460 nan 8.270 nan 0.000 0.209 570 G N 1.754 110.516 108.800 -0.064 0.000 3.284 570 G HA2 0.298 4.254 3.960 -0.007 0.000 0.251 570 G HA3 0.298 4.254 3.960 -0.007 0.000 0.251 570 G C -0.737 174.151 174.900 -0.021 0.000 0.913 570 G CA 0.082 45.162 45.100 -0.034 0.000 1.947 570 G HN 0.153 nan 8.290 nan 0.000 0.635 571 Q N -0.184 119.609 119.800 -0.011 0.000 2.304 571 Q HA 0.288 4.624 4.340 -0.007 0.000 0.270 571 Q C -0.829 175.249 176.000 0.129 0.000 1.035 571 Q CA -0.832 55.001 55.803 0.049 0.000 0.781 571 Q CB 2.328 31.095 28.738 0.049 0.000 1.261 571 Q HN 0.275 nan 8.270 nan 0.000 0.444 572 Q N 2.416 122.273 119.800 0.095 0.000 2.288 572 Q HA 0.127 4.463 4.340 -0.007 0.000 0.258 572 Q C -0.946 175.083 176.000 0.049 0.000 0.957 572 Q CA 0.039 55.889 55.803 0.078 0.000 0.919 572 Q CB 0.822 29.580 28.738 0.033 0.000 1.185 572 Q HN 0.330 nan 8.270 nan 0.000 0.408 573 K N 3.495 123.901 120.400 0.011 0.000 2.412 573 K HA 0.047 4.363 4.320 -0.007 0.000 0.281 573 K C -0.657 175.826 176.600 -0.196 0.000 1.027 573 K CA 0.003 56.110 56.287 -0.301 0.000 0.989 573 K CB 0.453 32.799 32.500 -0.257 0.000 0.935 573 K HN 0.520 nan 8.250 nan 0.000 0.475 574 K N 5.265 125.521 120.400 -0.240 0.000 2.350 574 K HA 0.139 4.455 4.320 -0.007 0.000 0.279 574 K C -2.262 174.348 176.600 0.017 0.000 1.027 574 K CA -1.588 54.655 56.287 -0.072 0.000 0.969 574 K CB 0.484 32.971 32.500 -0.021 0.000 0.954 574 K HN 0.448 nan 8.250 nan 0.000 0.474 575 P HA -0.088 nan 4.420 nan 0.000 0.269 575 P C 0.076 177.381 177.300 0.008 0.000 1.217 575 P CA -0.099 63.016 63.100 0.026 0.000 0.783 575 P CB 0.359 32.045 31.700 -0.024 0.000 0.898 576 F N 1.422 121.308 119.950 -0.107 0.000 2.161 576 F HA -0.206 4.316 4.527 -0.008 0.000 0.300 576 F C 1.542 177.011 175.800 -0.551 0.000 1.089 576 F CA 1.257 59.103 58.000 -0.256 0.000 1.282 576 F CB 0.005 38.952 39.000 -0.089 0.000 1.010 576 F HN 0.331 nan 8.300 nan 0.000 0.485 577 Q N -0.113 119.421 119.800 -0.444 0.000 2.296 577 Q HA 0.102 4.438 4.340 -0.007 0.000 0.273 577 Q C 0.580 176.250 176.000 -0.550 0.000 0.900 577 Q CA 0.150 55.615 55.803 -0.562 0.000 0.993 577 Q CB 0.285 28.873 28.738 -0.250 0.000 1.132 577 Q HN 0.611 nan 8.270 nan 0.000 0.439 578 E N 0.424 120.245 120.200 -0.631 0.000 2.617 578 E HA -0.000 4.346 4.350 -0.007 0.000 0.208 578 E C 0.321 176.648 176.600 -0.455 0.000 0.888 578 E CA -0.085 56.051 56.400 -0.440 0.000 1.485 578 E CB 0.533 30.108 29.700 -0.210 0.000 1.482 578 E HN 0.614 nan 8.360 nan 0.000 0.813 579 H N -2.540 116.256 119.070 -0.458 0.000 2.885 579 H HA 0.193 4.745 4.556 -0.006 0.000 0.263 579 H C -0.207 174.737 175.328 -0.641 0.000 1.564 579 H CA -0.583 55.250 56.048 -0.357 0.000 1.632 579 H CB 0.254 29.915 29.762 -0.167 0.000 1.650 579 H HN 0.077 nan 8.280 nan 0.000 0.928 580 W N -1.018 120.333 121.300 0.085 0.000 2.036 580 W HA 0.320 4.975 4.660 -0.008 0.000 0.298 580 W C 0.795 177.378 176.519 0.107 0.000 0.885 580 W CA -0.532 56.796 57.345 -0.029 0.000 1.488 580 W CB 0.873 30.310 29.460 -0.037 0.000 1.079 580 W HN 0.348 nan 8.180 nan 0.000 0.506 581 R N 3.414 124.171 120.500 0.429 0.000 4.164 581 R HA 0.112 4.448 4.340 -0.007 0.000 0.195 581 R C -0.123 176.312 176.300 0.225 0.000 1.712 581 R CA 0.483 56.740 56.100 0.263 0.000 1.457 581 R CB -0.771 29.603 30.300 0.123 0.000 1.387 581 R HN 0.031 nan 8.270 nan 0.000 0.785 582 K N -0.045 120.456 120.400 0.167 0.000 2.575 582 K HA 0.259 4.575 4.320 -0.007 0.000 0.279 582 K C -1.283 175.426 176.600 0.181 0.000 0.969 582 K CA -1.069 55.303 56.287 0.141 0.000 0.868 582 K CB 1.055 33.609 32.500 0.090 0.000 1.457 582 K HN 0.090 nan 8.250 nan 0.000 0.426 583 H N 1.056 120.314 119.070 0.314 0.000 2.646 583 H HA 0.145 4.697 4.556 -0.007 0.000 0.325 583 H C -0.355 175.126 175.328 0.255 0.000 1.075 583 H CA -0.017 56.173 56.048 0.238 0.000 1.421 583 H CB 1.251 31.083 29.762 0.117 0.000 1.461 583 H HN 0.484 nan 8.280 nan 0.000 0.525 584 T N 5.751 120.517 114.554 0.354 0.000 2.727 584 T HA 0.218 4.564 4.350 -0.007 0.000 0.295 584 T C 0.932 175.555 174.700 -0.128 0.000 0.915 584 T CA -0.452 61.660 62.100 0.020 0.000 1.066 584 T CB -0.190 68.782 68.868 0.174 0.000 0.891 584 T HN 0.227 nan 8.240 nan 0.000 0.516 585 L N 4.100 125.133 121.223 -0.317 0.000 2.264 585 L HA 0.432 4.768 4.340 -0.007 0.000 0.289 585 L C 0.547 177.226 176.870 -0.318 0.000 1.044 585 L CA -0.555 54.107 54.840 -0.296 0.000 0.807 585 L CB 0.998 42.894 42.059 -0.273 0.000 1.192 585 L HN 0.638 nan 8.230 nan 0.000 0.425 586 S N 2.211 117.699 115.700 -0.352 0.000 2.478 586 S HA 0.678 5.144 4.470 -0.007 0.000 0.312 586 S C -0.943 173.421 174.600 -0.393 0.000 1.094 586 S CA -0.781 57.262 58.200 -0.262 0.000 1.081 586 S CB 0.943 64.043 63.200 -0.166 0.000 1.007 586 S HN 0.318 nan 8.310 nan 0.000 0.475 587 Y N 1.038 121.269 120.300 -0.114 0.000 2.528 587 Y HA 0.768 5.314 4.550 -0.006 0.000 0.335 587 Y C 0.001 175.815 175.900 -0.144 0.000 1.093 587 Y CA -1.158 56.877 58.100 -0.109 0.000 1.134 587 Y CB 1.880 40.290 38.460 -0.084 0.000 1.253 587 Y HN 0.656 nan 8.280 nan 0.000 0.478 588 V N 2.056 121.979 119.914 0.014 0.000 2.655 588 V HA 0.312 4.428 4.120 -0.007 0.000 0.301 588 V C -1.443 174.603 176.094 -0.080 0.000 1.082 588 V CA -0.697 61.541 62.300 -0.104 0.000 0.899 588 V CB 1.625 33.328 31.823 -0.201 0.000 1.014 588 V HN 0.826 nan 8.190 nan 0.000 0.429 589 D N 4.537 124.877 120.400 -0.100 0.000 2.358 589 D HA 0.185 4.821 4.640 -0.007 0.000 0.258 589 D C 1.110 177.371 176.300 -0.065 0.000 1.223 589 D CA 0.334 54.294 54.000 -0.067 0.000 0.886 589 D CB 1.874 42.635 40.800 -0.064 0.000 1.120 589 D HN 0.364 nan 8.370 nan 0.000 0.482 590 V N 4.542 124.455 119.914 -0.002 0.000 2.407 590 V HA -0.188 3.928 4.120 -0.007 0.000 0.248 590 V C 2.320 178.510 176.094 0.160 0.000 1.055 590 V CA 1.505 63.852 62.300 0.079 0.000 1.049 590 V CB -0.522 31.344 31.823 0.070 0.000 0.662 590 V HN 0.569 nan 8.190 nan 0.000 0.455 591 K N 0.304 120.757 120.400 0.088 0.000 2.186 591 K HA -0.081 4.235 4.320 -0.007 0.000 0.202 591 K C 2.049 178.719 176.600 0.118 0.000 1.052 591 K CA 1.521 57.864 56.287 0.094 0.000 0.965 591 K CB 0.062 32.588 32.500 0.042 0.000 0.746 591 K HN 0.696 nan 8.250 nan 0.000 0.457 592 T N -4.727 109.867 114.554 0.066 0.000 2.971 592 T HA 0.215 4.561 4.350 -0.007 0.000 0.252 592 T C 1.191 175.874 174.700 -0.029 0.000 1.022 592 T CA 0.348 62.472 62.100 0.041 0.000 0.980 592 T CB 0.831 69.698 68.868 -0.001 0.000 1.044 592 T HN 0.223 nan 8.240 nan 0.000 0.501 593 G N 1.898 110.576 108.800 -0.203 0.000 2.143 593 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.248 593 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.248 593 G C -0.071 174.567 174.900 -0.436 0.000 0.991 593 G CA 0.328 45.051 45.100 -0.628 0.000 0.689 593 G HN 0.828 nan 8.290 nan 0.000 0.522 594 K N 0.423 120.658 120.400 -0.275 0.000 2.368 594 K HA 0.468 4.784 4.320 -0.007 0.000 0.282 594 K C 0.254 176.670 176.600 -0.307 0.000 1.035 594 K CA -0.435 55.699 56.287 -0.255 0.000 0.973 594 K CB 0.666 33.084 32.500 -0.136 0.000 0.957 594 K HN 0.022 nan 8.250 nan 0.000 0.474 595 V N 4.540 124.190 119.914 -0.439 0.000 2.350 595 V HA 0.170 4.286 4.120 -0.007 0.000 0.276 595 V C -0.359 175.635 176.094 -0.167 0.000 1.028 595 V CA -0.622 61.449 62.300 -0.382 0.000 0.860 595 V CB 1.031 32.445 31.823 -0.680 0.000 0.990 595 V HN 0.899 nan 8.190 nan 0.000 0.453 596 S N 6.290 121.958 115.700 -0.054 0.000 2.472 596 S HA 0.849 5.315 4.470 -0.007 0.000 0.303 596 S C -0.870 173.787 174.600 0.095 0.000 1.099 596 S CA -0.813 57.399 58.200 0.020 0.000 1.077 596 S CB 1.585 64.780 63.200 -0.009 0.000 1.031 596 S HN 0.460 nan 8.310 nan 0.000 0.487 597 L N 2.127 123.396 121.223 0.076 0.000 2.346 597 L HA 0.645 4.981 4.340 -0.007 0.000 0.276 597 L C 0.126 176.996 176.870 0.000 0.000 1.006 597 L CA -0.543 54.304 54.840 0.011 0.000 0.817 597 L CB 1.803 43.848 42.059 -0.023 0.000 1.272 597 L HN 0.733 nan 8.230 nan 0.000 0.421 598 E N 1.248 121.395 120.200 -0.088 0.000 2.355 598 E HA 0.592 4.938 4.350 -0.007 0.000 0.261 598 E C -1.825 174.550 176.600 -0.375 0.000 0.943 598 E CA -0.836 55.542 56.400 -0.037 0.000 0.806 598 E CB 2.707 32.508 29.700 0.170 0.000 1.286 598 E HN 0.318 nan 8.360 nan 0.000 0.424 599 Y N 0.139 120.487 120.300 0.080 0.000 2.421 599 Y HA 0.342 4.888 4.550 -0.007 0.000 0.339 599 Y C -0.444 175.596 175.900 0.233 0.000 0.996 599 Y CA -0.989 57.171 58.100 0.100 0.000 1.046 599 Y CB 1.847 40.287 38.460 -0.033 0.000 1.226 599 Y HN 0.393 nan 8.280 nan 0.000 0.445 600 R N 2.317 123.008 120.500 0.319 0.000 2.750 600 R HA 0.770 5.106 4.340 -0.007 0.000 0.281 600 R C -3.406 173.150 176.300 0.426 0.000 0.972 600 R CA -2.262 54.004 56.100 0.276 0.000 0.912 600 R CB 2.140 32.411 30.300 -0.048 0.000 1.187 600 R HN 0.208 nan 8.270 nan 0.000 0.464 601 P HA 0.010 nan 4.420 nan 0.000 0.274 601 P C -0.145 177.282 177.300 0.211 0.000 1.231 601 P CA -0.644 62.641 63.100 0.309 0.000 0.790 601 P CB 0.756 32.512 31.700 0.094 0.000 0.951 602 V N 0.233 120.204 119.914 0.094 0.000 2.811 602 V HA 0.271 4.387 4.120 -0.007 0.000 0.302 602 V C 0.246 176.430 176.094 0.150 0.000 1.063 602 V CA -0.389 61.942 62.300 0.053 0.000 1.088 602 V CB -0.224 31.559 31.823 -0.068 0.000 0.982 602 V HN 0.257 nan 8.190 nan 0.000 0.485 603 I N 3.316 123.998 120.570 0.186 0.000 2.352 603 I HA 0.294 4.460 4.170 -0.007 0.000 0.290 603 I C 0.517 176.728 176.117 0.156 0.000 1.036 603 I CA 0.069 61.465 61.300 0.159 0.000 1.336 603 I CB 0.863 38.958 38.000 0.159 0.000 1.407 603 I HN 0.669 nan 8.210 nan 0.000 0.497 604 D N 4.049 124.539 120.400 0.150 0.000 2.379 604 D HA -0.000 4.636 4.640 -0.007 0.000 0.218 604 D C 0.723 177.129 176.300 0.178 0.000 1.006 604 D CA 0.453 54.555 54.000 0.171 0.000 0.893 604 D CB 0.333 41.231 40.800 0.163 0.000 1.019 604 D HN 0.518 nan 8.370 nan 0.000 0.503 605 K N 1.487 121.971 120.400 0.140 0.000 2.355 605 K HA 0.196 4.512 4.320 -0.007 0.000 0.270 605 K C 0.324 177.002 176.600 0.130 0.000 1.003 605 K CA -0.060 56.299 56.287 0.120 0.000 0.957 605 K CB 0.716 33.265 32.500 0.081 0.000 0.939 605 K HN -0.112 nan 8.250 nan 0.000 0.482 606 T N 0.217 114.848 114.554 0.129 0.000 2.849 606 T HA 0.223 4.569 4.350 -0.007 0.000 0.276 606 T C 1.315 175.989 174.700 -0.042 0.000 0.971 606 T CA -0.974 61.207 62.100 0.136 0.000 0.949 606 T CB 0.525 69.546 68.868 0.255 0.000 1.093 606 T HN 0.593 nan 8.240 nan 0.000 0.545 607 L N -0.096 120.961 121.223 -0.277 0.000 2.313 607 L HA 0.231 4.566 4.340 -0.007 0.000 0.214 607 L C 0.796 177.528 176.870 -0.230 0.000 1.119 607 L CA 0.647 55.242 54.840 -0.408 0.000 0.809 607 L CB -0.330 41.312 42.059 -0.694 0.000 0.933 607 L HN 0.627 nan 8.230 nan 0.000 0.449 608 N N -0.768 117.872 118.700 -0.101 0.000 2.616 608 N HA 0.031 4.767 4.740 -0.007 0.000 0.281 608 N C 0.190 175.761 175.510 0.101 0.000 1.145 608 N CA -0.167 52.904 53.050 0.036 0.000 0.919 608 N CB 1.428 39.959 38.487 0.073 0.000 1.509 608 N HN -0.125 nan 8.380 nan 0.000 0.537 609 E N 3.123 123.356 120.200 0.055 0.000 2.106 609 E HA 0.072 4.418 4.350 -0.007 0.000 0.192 609 E C 1.438 178.053 176.600 0.025 0.000 0.984 609 E CA 1.845 58.270 56.400 0.042 0.000 0.806 609 E CB 0.025 29.746 29.700 0.035 0.000 0.750 609 E HN 0.635 nan 8.360 nan 0.000 0.458 610 A N 0.085 122.922 122.820 0.029 0.000 1.969 610 A HA -0.143 4.173 4.320 -0.007 0.000 0.218 610 A C 1.936 179.529 177.584 0.016 0.000 1.169 610 A CA 1.847 53.894 52.037 0.018 0.000 0.635 610 A CB -0.479 18.534 19.000 0.021 0.000 0.810 610 A HN 0.341 nan 8.150 nan 0.000 0.445 611 D N -2.501 117.930 120.400 0.052 0.000 2.301 611 D HA 0.058 4.693 4.640 -0.007 0.000 0.206 611 D C -0.039 176.236 176.300 -0.042 0.000 0.979 611 D CA 0.732 54.770 54.000 0.063 0.000 0.874 611 D CB 0.364 41.278 40.800 0.190 0.000 0.968 611 D HN 0.260 nan 8.370 nan 0.000 0.510 612 C N 1.153 120.427 119.300 -0.045 0.000 2.789 612 C HA 0.790 5.246 4.460 -0.007 0.000 0.367 612 C C -0.412 174.464 174.990 -0.191 0.000 1.062 612 C CA -0.752 58.097 59.018 -0.281 0.000 1.297 612 C CB -0.393 26.968 27.740 -0.631 0.000 1.794 612 C HN 0.310 nan 8.230 nan 0.000 0.474 613 A N 4.645 127.377 122.820 -0.147 0.000 2.425 613 A HA 0.568 4.884 4.320 -0.007 0.000 0.249 613 A C 0.642 178.254 177.584 0.046 0.000 1.084 613 A CA 0.320 52.333 52.037 -0.040 0.000 0.781 613 A CB 0.209 19.183 19.000 -0.042 0.000 1.019 613 A HN 0.905 nan 8.150 nan 0.000 0.490 614 T N 1.828 116.456 114.554 0.123 0.000 2.902 614 T HA 0.281 4.627 4.350 -0.007 0.000 0.301 614 T C 0.162 175.028 174.700 0.277 0.000 1.012 614 T CA 0.178 62.423 62.100 0.241 0.000 1.151 614 T CB 0.144 69.125 68.868 0.189 0.000 0.946 614 T HN 0.395 nan 8.240 nan 0.000 0.542 615 V N 8.262 128.424 119.914 0.414 0.000 2.334 615 V HA 0.247 4.362 4.120 -0.007 0.000 0.267 615 V C -1.943 174.409 176.094 0.429 0.000 1.040 615 V CA -1.873 60.683 62.300 0.425 0.000 0.866 615 V CB 0.631 32.767 31.823 0.521 0.000 1.019 615 V HN 0.715 nan 8.190 nan 0.000 0.468 616 P HA 0.269 nan 4.420 nan 0.000 0.272 616 P C -2.637 174.375 177.300 -0.481 0.000 1.230 616 P CA -1.567 61.523 63.100 -0.016 0.000 0.788 616 P CB -0.100 31.600 31.700 0.001 0.000 0.949 617 P HA 0.182 nan 4.420 nan 0.000 0.265 617 P C -0.697 175.688 177.300 -1.525 0.000 1.187 617 P CA 0.812 62.599 63.100 -2.189 0.000 0.766 617 P CB 0.261 30.751 31.700 -2.017 0.000 0.820 618 A N 2.931 124.758 122.820 -1.655 0.000 2.524 618 A HA 0.654 4.970 4.320 -0.007 0.000 0.289 618 A C -0.699 176.631 177.584 -0.424 0.000 1.248 618 A CA -0.831 50.796 52.037 -0.685 0.000 0.712 618 A CB 0.511 19.304 19.000 -0.346 0.000 1.312 618 A HN 0.414 nan 8.150 nan 0.000 0.441 619 I N 0.413 120.899 120.570 -0.140 0.000 2.648 619 I HA 0.267 4.433 4.170 -0.007 0.000 0.284 619 I C 0.733 176.874 176.117 0.039 0.000 1.153 619 I CA 0.093 61.376 61.300 -0.027 0.000 1.426 619 I CB 0.470 38.472 38.000 0.003 0.000 1.381 619 I HN 0.573 nan 8.210 nan 0.000 0.571 620 R N 5.281 125.832 120.500 0.086 0.000 2.522 620 R HA 0.352 4.688 4.340 -0.007 0.000 0.290 620 R C -1.069 175.273 176.300 0.070 0.000 1.216 620 R CA -0.134 56.039 56.100 0.122 0.000 1.250 620 R CB 0.125 30.539 30.300 0.190 0.000 1.143 620 R HN 0.795 nan 8.270 nan 0.000 0.553 621 S N 1.379 117.066 115.700 -0.023 0.000 2.537 621 S HA 0.495 4.961 4.470 -0.007 0.000 0.271 621 S C -1.192 173.335 174.600 -0.123 0.000 1.148 621 S CA -0.883 57.327 58.200 0.017 0.000 0.868 621 S CB 0.831 64.065 63.200 0.057 0.000 1.115 621 S HN 0.283 nan 8.310 nan 0.000 0.461 622 Y N 0.000 120.342 120.300 0.071 0.000 2.660 622 Y HA 0.000 4.544 4.550 -0.010 0.000 0.201 622 Y CA 0.000 58.135 58.100 0.058 0.000 1.940 622 Y CB 0.000 38.484 38.460 0.040 0.000 1.050 622 Y HN 0.000 nan 8.280 nan 0.000 0.758