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 3lnv_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLKKEYLQCQ SLVDVVRLRA LHSPNKKSCT FLNKELEETX TYEQLDQHAK DATA SEQUENCE AIAATLQAEG AKPGDRVLLL FAPGLPLIQA FLGCLYAGCI AVPIYPPAQE DATA SEQUENCE KLLDKAQRIV TNSKPVIVLX IADHIKKFTX XXXXXXPKFL KIPAIALESI DATA SEQUENCE ELNRSSSWQP TSIKSNDIAF LQYTSGSTXH PKGVXVSHHN LLDNLNKIFT DATA SEQUENCE SFHXNDETII FSWLPPHHDX GLIGCILTPI YGGIQAIXXS PFSFLQNPLS DATA SEQUENCE WLKHITKYKA TISGSPNFAY DYCVKRIREE KKEGLDLSSW VTAFNGAEPV DATA SEQUENCE REETXEHFYQ AFKEFGFRKE AFYPCYGLAE ATLLVTGGTP GSSYKTLTLA DATA SEQUENCE KEQFQDHRVH FADDXSPGSY KLVSSGNPIQ EVKIIDPDTL IPCDFDQVGE DATA SEQUENCE IWVQSNSVAK GYWNQPEETR HAFAGKIKDD XXSAIYLRTG DLGFLHENEL DATA SEQUENCE YVTGRIKDLI IIYGKNHYPQ DIEFSLXHSP LHHVLGKCAA FVIQEEHEYK DATA SEQUENCE LTVXCEVKNR FXDDVAQDNL FNEIFELVYE NHQLEVHTIV LIPLKAXPHX DATA SEQUENCE XSGKIRRNFC RKHLLDXXLP IVATWQLNKI 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.617 174.600 0.029 0.000 1.055 0 S CA 0.000 58.329 58.200 0.215 0.000 1.107 0 S CB 0.000 63.280 63.200 0.134 0.000 0.593 1 L N 2.756 123.890 121.223 -0.147 0.000 2.456 1 L HA 0.278 4.616 4.340 -0.003 0.000 0.272 1 L C 0.706 177.560 176.870 -0.027 0.000 1.189 1 L CA 0.381 55.087 54.840 -0.223 0.000 0.846 1 L CB 0.264 42.092 42.059 -0.385 0.000 1.111 1 L HN 0.451 nan 8.230 nan 0.000 0.475 2 K N 2.804 123.252 120.400 0.080 0.000 2.319 2 K HA -0.021 4.298 4.320 -0.003 0.000 0.265 2 K C 1.001 177.628 176.600 0.045 0.000 1.000 2 K CA -0.147 56.200 56.287 0.101 0.000 0.943 2 K CB 0.501 33.103 32.500 0.171 0.000 0.950 2 K HN 0.484 nan 8.250 nan 0.000 0.485 3 K N 2.341 122.739 120.400 -0.004 0.000 2.113 3 K HA -0.208 4.111 4.320 -0.003 0.000 0.208 3 K C 1.487 178.038 176.600 -0.082 0.000 1.047 3 K CA 1.856 58.127 56.287 -0.025 0.000 0.928 3 K CB 0.176 32.662 32.500 -0.023 0.000 0.716 3 K HN 0.590 nan 8.250 nan 0.000 0.446 4 E N -0.248 119.840 120.200 -0.186 0.000 2.265 4 E HA -0.214 4.134 4.350 -0.003 0.000 0.196 4 E C 1.446 177.798 176.600 -0.414 0.000 0.996 4 E CA 1.212 57.420 56.400 -0.319 0.000 0.832 4 E CB -0.423 29.034 29.700 -0.405 0.000 0.756 4 E HN 0.514 nan 8.360 nan 0.000 0.491 5 Y N 0.393 120.638 120.300 -0.090 0.000 2.347 5 Y HA 0.057 4.605 4.550 -0.002 0.000 0.294 5 Y C 2.222 178.077 175.900 -0.075 0.000 1.117 5 Y CA 0.183 58.206 58.100 -0.129 0.000 1.184 5 Y CB -0.233 38.081 38.460 -0.243 0.000 1.047 5 Y HN -0.026 nan 8.280 nan 0.000 0.546 6 L N 0.336 121.598 121.223 0.064 0.000 2.191 6 L HA -0.202 4.137 4.340 -0.003 0.000 0.212 6 L C 1.879 178.791 176.870 0.070 0.000 1.103 6 L CA 1.719 56.606 54.840 0.078 0.000 0.769 6 L CB -0.965 41.126 42.059 0.054 0.000 0.908 6 L HN 0.330 nan 8.230 nan 0.000 0.438 7 Q N -2.212 117.601 119.800 0.021 0.000 2.432 7 Q HA 0.003 4.341 4.340 -0.003 0.000 0.205 7 Q C 0.752 176.764 176.000 0.021 0.000 0.945 7 Q CA -0.043 55.767 55.803 0.012 0.000 0.924 7 Q CB -0.008 28.716 28.738 -0.024 0.000 1.016 7 Q HN 0.399 nan 8.270 nan 0.000 0.503 8 C N 1.968 121.289 119.300 0.036 0.000 2.662 8 C HA 0.039 4.498 4.460 -0.003 0.000 0.420 8 C C 1.521 176.554 174.990 0.072 0.000 1.314 8 C CA -0.363 58.681 59.018 0.044 0.000 1.963 8 C CB 0.577 28.360 27.740 0.070 0.000 2.686 8 C HN 0.451 nan 8.230 nan 0.000 0.609 9 Q N 0.863 120.688 119.800 0.042 0.000 2.356 9 Q HA 0.114 4.452 4.340 -0.003 0.000 0.205 9 Q C 0.689 176.719 176.000 0.050 0.000 0.901 9 Q CA 0.367 56.201 55.803 0.050 0.000 0.938 9 Q CB 0.294 29.037 28.738 0.009 0.000 1.081 9 Q HN 0.947 nan 8.270 nan 0.000 0.517 10 S N -1.610 114.111 115.700 0.035 0.000 2.579 10 S HA 0.315 4.784 4.470 -0.003 0.000 0.272 10 S C 0.374 175.048 174.600 0.123 0.000 1.141 10 S CA -0.752 57.472 58.200 0.041 0.000 0.843 10 S CB 0.943 64.001 63.200 -0.237 0.000 1.122 10 S HN -0.009 nan 8.310 nan 0.000 0.468 11 L N 2.128 123.486 121.223 0.225 0.000 2.127 11 L HA 0.016 4.355 4.340 -0.003 0.000 0.211 11 L C 2.203 179.179 176.870 0.176 0.000 1.089 11 L CA 1.791 56.775 54.840 0.240 0.000 0.757 11 L CB -0.834 41.391 42.059 0.278 0.000 0.899 11 L HN 0.732 nan 8.230 nan 0.000 0.434 12 V N -0.332 119.636 119.914 0.091 0.000 2.255 12 V HA -0.325 3.794 4.120 -0.003 0.000 0.247 12 V C 2.287 178.313 176.094 -0.112 0.000 1.051 12 V CA 2.118 64.364 62.300 -0.090 0.000 1.018 12 V CB -0.752 30.910 31.823 -0.268 0.000 0.641 12 V HN 0.444 nan 8.190 nan 0.000 0.445 13 D N -0.220 120.143 120.400 -0.062 0.000 2.144 13 D HA -0.114 4.525 4.640 -0.003 0.000 0.199 13 D C 2.154 178.471 176.300 0.029 0.000 0.984 13 D CA 1.128 55.108 54.000 -0.033 0.000 0.834 13 D CB -0.253 40.529 40.800 -0.030 0.000 0.955 13 D HN 0.314 nan 8.370 nan 0.000 0.465 14 V N 0.597 120.567 119.914 0.092 0.000 2.287 14 V HA -0.224 3.895 4.120 -0.003 0.000 0.248 14 V C 2.658 178.816 176.094 0.106 0.000 1.053 14 V CA 1.163 63.550 62.300 0.145 0.000 1.027 14 V CB -0.535 31.396 31.823 0.181 0.000 0.646 14 V HN 0.067 nan 8.190 nan 0.000 0.447 15 V N -0.249 119.751 119.914 0.143 0.000 2.427 15 V HA -0.224 3.895 4.120 -0.003 0.000 0.248 15 V C 2.581 178.773 176.094 0.164 0.000 1.051 15 V CA 1.897 64.321 62.300 0.207 0.000 1.048 15 V CB -0.810 31.213 31.823 0.333 0.000 0.666 15 V HN 0.469 nan 8.190 nan 0.000 0.456 16 R N -0.568 119.998 120.500 0.110 0.000 2.081 16 R HA -0.155 4.183 4.340 -0.003 0.000 0.235 16 R C 2.230 178.540 176.300 0.018 0.000 1.131 16 R CA 1.460 57.607 56.100 0.079 0.000 0.960 16 R CB -0.499 29.815 30.300 0.023 0.000 0.856 16 R HN 0.356 nan 8.270 nan 0.000 0.436 17 L N 1.184 122.394 121.223 -0.021 0.000 2.072 17 L HA -0.105 4.234 4.340 -0.003 0.000 0.205 17 L C 2.126 178.938 176.870 -0.097 0.000 1.079 17 L CA 1.644 56.403 54.840 -0.135 0.000 0.752 17 L CB -0.231 41.733 42.059 -0.159 0.000 0.906 17 L HN -0.010 nan 8.230 nan 0.000 0.436 18 R N -0.641 119.828 120.500 -0.051 0.000 2.115 18 R HA -0.050 4.288 4.340 -0.003 0.000 0.230 18 R C 2.148 178.345 176.300 -0.172 0.000 1.111 18 R CA 1.108 57.031 56.100 -0.296 0.000 0.976 18 R CB -0.594 29.096 30.300 -1.016 0.000 0.870 18 R HN 0.473 nan 8.270 nan 0.000 0.445 19 A N 1.051 123.864 122.820 -0.011 0.000 2.015 19 A HA -0.121 4.197 4.320 -0.003 0.000 0.219 19 A C 2.020 179.656 177.584 0.087 0.000 1.163 19 A CA 0.894 52.995 52.037 0.106 0.000 0.646 19 A CB -0.198 18.891 19.000 0.149 0.000 0.806 19 A HN 0.204 nan 8.150 nan 0.000 0.448 20 L N -1.410 119.845 121.223 0.054 0.000 2.127 20 L HA 0.035 4.374 4.340 -0.003 0.000 0.203 20 L C 2.124 179.124 176.870 0.215 0.000 1.080 20 L CA 1.951 56.851 54.840 0.099 0.000 0.768 20 L CB -0.557 41.523 42.059 0.035 0.000 0.924 20 L HN 0.550 nan 8.230 nan 0.000 0.444 21 H N -1.991 117.097 119.070 0.029 0.000 2.497 21 H HA 0.202 4.756 4.556 -0.003 0.000 0.282 21 H C 0.392 175.734 175.328 0.023 0.000 1.003 21 H CA 0.589 56.654 56.048 0.029 0.000 1.307 21 H CB 0.383 30.176 29.762 0.051 0.000 1.437 21 H HN 0.408 nan 8.280 nan 0.000 0.544 22 S N 0.005 115.783 115.700 0.129 0.000 2.472 22 S HA 0.144 4.612 4.470 -0.003 0.000 0.191 22 S C -2.217 172.449 174.600 0.111 0.000 1.244 22 S CA -1.084 57.167 58.200 0.085 0.000 1.227 22 S CB 0.883 64.106 63.200 0.038 0.000 1.381 22 S HN 0.060 nan 8.310 nan 0.000 0.394 23 P HA -0.118 nan 4.420 nan 0.000 0.217 23 P C 0.495 177.878 177.300 0.138 0.000 1.148 23 P CA 1.270 64.449 63.100 0.132 0.000 0.828 23 P CB -0.066 31.693 31.700 0.098 0.000 0.783 24 N N -0.579 118.189 118.700 0.113 0.000 2.270 24 N HA 0.014 4.752 4.740 -0.003 0.000 0.198 24 N C 0.716 176.292 175.510 0.109 0.000 1.117 24 N CA 0.030 53.138 53.050 0.096 0.000 0.845 24 N CB 0.287 38.816 38.487 0.071 0.000 0.980 24 N HN 0.292 nan 8.380 nan 0.000 0.486 25 K N 1.986 122.481 120.400 0.158 0.000 2.416 25 K HA -0.011 4.307 4.320 -0.003 0.000 0.283 25 K C 0.097 176.786 176.600 0.149 0.000 1.037 25 K CA -0.087 56.305 56.287 0.176 0.000 0.995 25 K CB 0.706 33.350 32.500 0.240 0.000 0.938 25 K HN -0.270 nan 8.250 nan 0.000 0.475 26 K N 2.512 122.961 120.400 0.082 0.000 2.412 26 K HA 0.002 4.320 4.320 -0.003 0.000 0.281 26 K C 0.558 177.134 176.600 -0.039 0.000 1.027 26 K CA 0.569 56.867 56.287 0.017 0.000 0.989 26 K CB 1.130 33.648 32.500 0.029 0.000 0.935 26 K HN 0.813 nan 8.250 nan 0.000 0.475 27 S N 2.183 117.781 115.700 -0.171 0.000 2.811 27 S HA 0.244 4.713 4.470 -0.003 0.000 0.237 27 S C 0.212 174.705 174.600 -0.178 0.000 1.038 27 S CA 0.375 58.391 58.200 -0.306 0.000 0.881 27 S CB 0.438 63.197 63.200 -0.736 0.000 0.815 27 S HN 0.803 nan 8.310 nan 0.000 0.582 28 C N 1.813 121.018 119.300 -0.158 0.000 2.561 28 C HA 0.833 5.292 4.460 -0.003 0.000 0.319 28 C C -0.527 174.420 174.990 -0.071 0.000 1.198 28 C CA -0.639 58.314 59.018 -0.108 0.000 1.665 28 C CB 1.312 28.989 27.740 -0.106 0.000 2.258 28 C HN 0.514 nan 8.230 nan 0.000 0.493 29 T N 2.334 116.845 114.554 -0.072 0.000 2.841 29 T HA 0.515 4.864 4.350 -0.003 0.000 0.285 29 T C -1.102 173.568 174.700 -0.049 0.000 0.991 29 T CA -0.125 61.938 62.100 -0.062 0.000 0.966 29 T CB 0.890 69.688 68.868 -0.116 0.000 0.962 29 T HN 0.464 nan 8.240 nan 0.000 0.438 30 F N 3.688 123.558 119.950 -0.133 0.000 2.469 30 F HA 0.708 5.233 4.527 -0.003 0.000 0.332 30 F C -1.512 174.230 175.800 -0.096 0.000 1.103 30 F CA -1.297 56.627 58.000 -0.126 0.000 0.979 30 F CB 0.885 39.831 39.000 -0.091 0.000 1.137 30 F HN 0.252 nan 8.300 nan 0.000 0.463 31 L N 5.294 126.082 121.223 -0.725 0.000 2.307 31 L HA 0.402 4.741 4.340 -0.003 0.000 0.284 31 L C -0.738 175.920 176.870 -0.354 0.000 1.023 31 L CA -0.715 53.878 54.840 -0.411 0.000 0.810 31 L CB 1.217 43.020 42.059 -0.427 0.000 1.231 31 L HN 0.595 nan 8.230 nan 0.000 0.423 32 N N 3.905 122.587 118.700 -0.030 0.000 2.531 32 N HA 0.343 5.081 4.740 -0.003 0.000 0.268 32 N C 0.163 175.732 175.510 0.099 0.000 1.023 32 N CA -0.248 52.855 53.050 0.087 0.000 0.896 32 N CB 1.003 39.595 38.487 0.174 0.000 1.233 32 N HN 0.572 nan 8.380 nan 0.000 0.512 33 K N 0.997 121.471 120.400 0.124 0.000 1.902 33 K HA -0.254 4.064 4.320 -0.003 0.000 0.144 33 K C 0.119 176.805 176.600 0.144 0.000 0.912 33 K CA 1.937 58.305 56.287 0.135 0.000 0.315 33 K CB -0.761 31.805 32.500 0.111 0.000 0.723 33 K HN 0.506 nan 8.250 nan 0.000 0.785 34 E N 0.676 120.944 120.200 0.114 0.000 2.474 34 E HA 0.147 4.495 4.350 -0.003 0.000 0.195 34 E C 0.056 176.715 176.600 0.099 0.000 1.039 34 E CA 0.056 56.525 56.400 0.115 0.000 0.881 34 E CB 0.251 30.003 29.700 0.087 0.000 0.970 34 E HN 0.197 nan 8.360 nan 0.000 0.486 35 L N 1.258 122.533 121.223 0.087 0.000 2.357 35 L HA 0.347 4.686 4.340 -0.003 0.000 0.273 35 L C -0.199 176.713 176.870 0.069 0.000 1.080 35 L CA 0.000 54.885 54.840 0.075 0.000 0.803 35 L CB 1.452 43.553 42.059 0.070 0.000 1.174 35 L HN -0.051 nan 8.230 nan 0.000 0.443 36 E N 3.078 123.320 120.200 0.069 0.000 2.224 36 E HA 0.309 4.657 4.350 -0.003 0.000 0.265 36 E C -1.309 175.327 176.600 0.060 0.000 0.878 36 E CA -0.462 55.976 56.400 0.063 0.000 0.759 36 E CB 1.640 31.397 29.700 0.095 0.000 1.164 36 E HN 0.567 nan 8.360 nan 0.000 0.414 37 E N 2.332 122.569 120.200 0.063 0.000 2.222 37 E HA 0.323 4.671 4.350 -0.003 0.000 0.267 37 E C -0.850 175.770 176.600 0.034 0.000 0.884 37 E CA -0.453 55.978 56.400 0.052 0.000 0.764 37 E CB 2.084 31.817 29.700 0.055 0.000 1.169 37 E HN 0.666 nan 8.360 nan 0.000 0.413 41 Y N 0.603 120.917 120.300 0.024 0.000 2.165 41 Y HA -0.098 4.451 4.550 -0.002 0.000 0.286 41 Y C 2.771 178.688 175.900 0.029 0.000 1.155 41 Y CA 2.200 60.315 58.100 0.025 0.000 1.164 41 Y CB -0.049 38.427 38.460 0.027 0.000 0.978 41 Y HN 0.913 nan 8.280 nan 0.000 0.513 42 E N 0.172 120.479 120.200 0.179 0.000 2.077 42 E HA -0.280 4.068 4.350 -0.003 0.000 0.193 42 E C 1.943 178.581 176.600 0.063 0.000 0.989 42 E CA 1.563 58.029 56.400 0.110 0.000 0.800 42 E CB -0.054 29.697 29.700 0.085 0.000 0.746 42 E HN 0.592 nan 8.360 nan 0.000 0.452 43 Q N 0.058 119.894 119.800 0.059 0.000 2.079 43 Q HA -0.147 4.191 4.340 -0.003 0.000 0.200 43 Q C 2.366 178.425 176.000 0.099 0.000 0.974 43 Q CA 1.160 57.010 55.803 0.078 0.000 0.840 43 Q CB -0.166 28.631 28.738 0.099 0.000 0.898 43 Q HN 0.278 nan 8.270 nan 0.000 0.430 44 L N 1.487 122.727 121.223 0.027 0.000 2.012 44 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 44 L C 1.807 178.634 176.870 -0.072 0.000 1.073 44 L CA 2.461 57.287 54.840 -0.024 0.000 0.748 44 L CB -0.707 41.312 42.059 -0.065 0.000 0.891 44 L HN 0.188 nan 8.230 nan 0.000 0.431 45 D N -1.670 118.717 120.400 -0.022 0.000 2.104 45 D HA -0.237 4.401 4.640 -0.003 0.000 0.194 45 D C 2.027 178.216 176.300 -0.186 0.000 0.994 45 D CA 1.313 55.268 54.000 -0.074 0.000 0.830 45 D CB 0.014 40.871 40.800 0.095 0.000 0.959 45 D HN 0.412 nan 8.370 nan 0.000 0.452 46 Q N -0.416 119.315 119.800 -0.115 0.000 2.046 46 Q HA -0.157 4.182 4.340 -0.003 0.000 0.200 46 Q C 2.311 178.155 176.000 -0.260 0.000 0.975 46 Q CA 1.182 56.880 55.803 -0.174 0.000 0.836 46 Q CB -0.685 27.949 28.738 -0.173 0.000 0.896 46 Q HN 0.637 nan 8.270 nan 0.000 0.428 47 H N 0.396 119.362 119.070 -0.174 0.000 2.353 47 H HA -0.102 4.453 4.556 -0.002 0.000 0.298 47 H C 1.960 177.112 175.328 -0.294 0.000 1.103 47 H CA 1.525 57.457 56.048 -0.193 0.000 1.293 47 H CB -0.100 29.563 29.762 -0.165 0.000 1.372 47 H HN 0.291 nan 8.280 nan 0.000 0.501 48 A N 1.436 124.049 122.820 -0.346 0.000 1.883 48 A HA -0.218 4.100 4.320 -0.003 0.000 0.217 48 A C 2.417 179.567 177.584 -0.723 0.000 1.186 48 A CA 1.928 53.551 52.037 -0.689 0.000 0.624 48 A CB -0.357 17.804 19.000 -1.399 0.000 0.822 48 A HN 0.360 nan 8.150 nan 0.000 0.444 49 K N -0.494 119.501 120.400 -0.676 0.000 2.057 49 K HA -0.009 4.309 4.320 -0.003 0.000 0.206 49 K C 2.322 178.784 176.600 -0.231 0.000 1.050 49 K CA 1.079 57.038 56.287 -0.547 0.000 0.935 49 K CB -0.325 32.001 32.500 -0.291 0.000 0.715 49 K HN 0.437 nan 8.250 nan 0.000 0.439 50 A N 1.252 123.970 122.820 -0.171 0.000 1.933 50 A HA -0.139 4.179 4.320 -0.003 0.000 0.218 50 A C 2.099 179.646 177.584 -0.062 0.000 1.175 50 A CA 1.303 53.292 52.037 -0.080 0.000 0.628 50 A CB -0.527 18.415 19.000 -0.097 0.000 0.814 50 A HN 0.177 nan 8.150 nan 0.000 0.444 51 I N -0.521 119.984 120.570 -0.109 0.000 2.286 51 I HA -0.198 3.970 4.170 -0.003 0.000 0.245 51 I C 2.931 179.017 176.117 -0.051 0.000 1.104 51 I CA 0.891 62.143 61.300 -0.080 0.000 1.397 51 I CB -0.252 37.683 38.000 -0.108 0.000 1.072 51 I HN 0.335 nan 8.210 nan 0.000 0.417 52 A N 0.746 123.512 122.820 -0.089 0.000 1.933 52 A HA -0.169 4.149 4.320 -0.003 0.000 0.218 52 A C 2.518 180.205 177.584 0.171 0.000 1.175 52 A CA 1.834 53.893 52.037 0.037 0.000 0.628 52 A CB -0.787 18.188 19.000 -0.041 0.000 0.814 52 A HN 0.426 nan 8.150 nan 0.000 0.444 53 A N -0.972 121.946 122.820 0.164 0.000 1.933 53 A HA -0.067 4.251 4.320 -0.003 0.000 0.218 53 A C 2.300 179.950 177.584 0.108 0.000 1.175 53 A CA 2.248 54.404 52.037 0.197 0.000 0.628 53 A CB -1.178 17.922 19.000 0.168 0.000 0.814 53 A HN 0.435 nan 8.150 nan 0.000 0.444 54 T N 0.616 115.207 114.554 0.062 0.000 2.737 54 T HA -0.074 4.275 4.350 -0.003 0.000 0.265 54 T C 1.831 176.556 174.700 0.041 0.000 1.038 54 T CA 1.434 63.557 62.100 0.038 0.000 1.144 54 T CB -0.414 68.462 68.868 0.014 0.000 0.866 54 T HN 0.367 nan 8.240 nan 0.000 0.434 55 L N 0.746 121.996 121.223 0.044 0.000 2.042 55 L HA -0.194 4.145 4.340 -0.003 0.000 0.210 55 L C 2.929 179.834 176.870 0.058 0.000 1.076 55 L CA 1.519 56.385 54.840 0.044 0.000 0.749 55 L CB -0.667 41.419 42.059 0.045 0.000 0.893 55 L HN 0.323 nan 8.230 nan 0.000 0.432 56 Q N -0.267 119.584 119.800 0.086 0.000 2.061 56 Q HA -0.211 4.127 4.340 -0.003 0.000 0.204 56 Q C 2.442 178.473 176.000 0.052 0.000 0.984 56 Q CA 1.758 57.608 55.803 0.079 0.000 0.846 56 Q CB -0.330 28.473 28.738 0.108 0.000 0.902 56 Q HN 0.569 nan 8.270 nan 0.000 0.421 57 A N 1.050 123.901 122.820 0.051 0.000 1.972 57 A HA -0.172 4.147 4.320 -0.003 0.000 0.219 57 A C 1.657 179.257 177.584 0.028 0.000 1.169 57 A CA 1.213 53.271 52.037 0.036 0.000 0.635 57 A CB -0.181 18.840 19.000 0.034 0.000 0.810 57 A HN 0.186 nan 8.150 nan 0.000 0.446 58 E N -1.121 119.096 120.200 0.028 0.000 2.502 58 E HA 0.181 4.529 4.350 -0.003 0.000 0.194 58 E C 1.155 177.769 176.600 0.023 0.000 1.062 58 E CA 0.652 57.065 56.400 0.023 0.000 0.867 58 E CB -0.240 29.473 29.700 0.020 0.000 0.888 58 E HN 0.805 nan 8.360 nan 0.000 0.510 59 G N 0.916 109.732 108.800 0.026 0.000 2.141 59 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.231 59 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.231 59 G C 0.451 175.367 174.900 0.027 0.000 0.984 59 G CA 0.100 45.214 45.100 0.024 0.000 0.660 59 G HN 0.481 nan 8.290 nan 0.000 0.525 60 A N 0.141 122.980 122.820 0.031 0.000 2.401 60 A HA 0.669 4.988 4.320 -0.003 0.000 0.259 60 A C 0.459 178.067 177.584 0.039 0.000 1.103 60 A CA 0.207 52.264 52.037 0.033 0.000 0.789 60 A CB 0.611 19.630 19.000 0.032 0.000 1.035 60 A HN 0.208 nan 8.150 nan 0.000 0.491 61 K N 1.873 122.295 120.400 0.037 0.000 2.281 61 K HA 0.532 4.850 4.320 -0.003 0.000 0.242 61 K C -2.977 173.649 176.600 0.043 0.000 0.971 61 K CA -2.449 53.860 56.287 0.038 0.000 0.834 61 K CB 0.841 33.361 32.500 0.033 0.000 1.181 61 K HN 0.296 nan 8.250 nan 0.000 0.435 62 P HA -0.000 nan 4.420 nan 0.000 0.264 62 P C 0.722 178.053 177.300 0.051 0.000 1.183 62 P CA 1.066 64.198 63.100 0.054 0.000 0.763 62 P CB 0.319 32.049 31.700 0.051 0.000 0.807 63 G N 2.094 110.923 108.800 0.048 0.000 2.258 63 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.233 63 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.233 63 G C 0.005 174.920 174.900 0.024 0.000 1.006 63 G CA -0.287 44.844 45.100 0.053 0.000 0.620 63 G HN 0.507 nan 8.290 nan 0.000 0.511 64 D N 1.245 121.656 120.400 0.019 0.000 2.443 64 D HA 0.508 5.147 4.640 -0.003 0.000 0.239 64 D C 1.009 177.271 176.300 -0.063 0.000 1.136 64 D CA 0.150 54.151 54.000 0.001 0.000 0.879 64 D CB 0.540 41.349 40.800 0.015 0.000 1.195 64 D HN 0.240 nan 8.370 nan 0.000 0.443 65 R N 0.468 120.908 120.500 -0.100 0.000 2.410 65 R HA 0.506 4.845 4.340 -0.003 0.000 0.288 65 R C -0.728 175.531 176.300 -0.068 0.000 1.051 65 R CA -0.502 55.508 56.100 -0.150 0.000 1.021 65 R CB 1.015 31.177 30.300 -0.230 0.000 1.032 65 R HN 0.105 nan 8.270 nan 0.000 0.481 66 V N 4.533 124.413 119.914 -0.056 0.000 2.444 66 V HA 0.309 4.428 4.120 -0.003 0.000 0.294 66 V C -0.653 175.441 176.094 -0.001 0.000 1.022 66 V CA -0.981 61.305 62.300 -0.023 0.000 0.850 66 V CB 1.688 33.495 31.823 -0.025 0.000 0.992 66 V HN 0.521 nan 8.190 nan 0.000 0.426 67 L N 6.364 127.597 121.223 0.017 0.000 2.380 67 L HA 0.517 4.856 4.340 -0.003 0.000 0.273 67 L C -0.610 176.278 176.870 0.030 0.000 1.138 67 L CA 0.458 55.323 54.840 0.042 0.000 0.832 67 L CB 0.718 42.810 42.059 0.055 0.000 1.124 67 L HN 0.543 nan 8.230 nan 0.000 0.454 68 L N 6.285 127.545 121.223 0.062 0.000 2.343 68 L HA 0.374 4.712 4.340 -0.003 0.000 0.278 68 L C -0.630 176.253 176.870 0.022 0.000 0.996 68 L CA -0.596 54.258 54.840 0.025 0.000 0.831 68 L CB 1.509 43.614 42.059 0.076 0.000 1.232 68 L HN 0.470 nan 8.230 nan 0.000 0.413 69 L N 3.847 125.021 121.223 -0.081 0.000 2.536 69 L HA 0.096 4.434 4.340 -0.003 0.000 0.282 69 L C -0.034 176.823 176.870 -0.020 0.000 1.147 69 L CA 0.084 54.859 54.840 -0.108 0.000 0.936 69 L CB -0.001 41.925 42.059 -0.222 0.000 1.279 69 L HN 0.545 nan 8.230 nan 0.000 0.461 70 F N 3.291 123.218 119.950 -0.039 0.000 2.662 70 F HA 0.190 4.715 4.527 -0.003 0.000 0.365 70 F C 1.205 177.025 175.800 0.032 0.000 1.222 70 F CA -0.761 57.250 58.000 0.019 0.000 1.315 70 F CB -0.013 39.046 39.000 0.098 0.000 1.711 70 F HN 0.493 nan 8.300 nan 0.000 0.651 71 A N 4.326 127.208 122.820 0.103 0.000 2.545 71 A HA 0.253 4.571 4.320 -0.003 0.000 0.253 71 A C -2.227 175.394 177.584 0.061 0.000 1.074 71 A CA -1.082 51.011 52.037 0.093 0.000 0.760 71 A CB -0.603 18.367 19.000 -0.050 0.000 1.005 71 A HN 0.341 nan 8.150 nan 0.000 0.506 72 P HA 0.430 nan 4.420 nan 0.000 0.267 72 P C 0.552 177.579 177.300 -0.454 0.000 1.205 72 P CA 1.032 64.202 63.100 0.118 0.000 0.765 72 P CB 0.939 32.847 31.700 0.346 0.000 0.828 73 G N 1.093 109.506 108.800 -0.645 0.000 2.337 73 G HA2 0.042 4.000 3.960 -0.003 0.000 0.298 73 G HA3 0.042 4.000 3.960 -0.003 0.000 0.298 73 G C 0.086 174.666 174.900 -0.534 0.000 1.335 73 G CA -0.818 43.578 45.100 -1.173 0.000 0.875 73 G HN 0.348 nan 8.290 nan 0.000 0.579 74 L N 0.122 121.084 121.223 -0.436 0.000 2.156 74 L HA 0.057 4.396 4.340 -0.003 0.000 0.208 74 L C -0.379 176.318 176.870 -0.288 0.000 1.095 74 L CA 1.130 55.812 54.840 -0.262 0.000 0.770 74 L CB -0.957 40.982 42.059 -0.200 0.000 0.914 74 L HN 0.334 nan 8.230 nan 0.000 0.439 75 P HA -0.172 nan 4.420 nan 0.000 0.215 75 P C 1.918 179.017 177.300 -0.335 0.000 1.153 75 P CA 1.148 64.056 63.100 -0.321 0.000 0.853 75 P CB 0.099 31.618 31.700 -0.303 0.000 0.788 76 L N -1.314 119.648 121.223 -0.436 0.000 2.201 76 L HA -0.081 4.257 4.340 -0.003 0.000 0.212 76 L C 2.247 178.823 176.870 -0.490 0.000 1.105 76 L CA 1.513 55.944 54.840 -0.681 0.000 0.775 76 L CB -1.169 40.114 42.059 -1.293 0.000 0.913 76 L HN 0.046 nan 8.230 nan 0.000 0.440 77 I N -0.660 119.775 120.570 -0.226 0.000 2.252 77 I HA -0.309 3.860 4.170 -0.003 0.000 0.245 77 I C 2.566 178.663 176.117 -0.032 0.000 1.102 77 I CA 0.889 62.175 61.300 -0.024 0.000 1.385 77 I CB -0.132 37.843 38.000 -0.040 0.000 1.064 77 I HN 0.312 nan 8.210 nan 0.000 0.414 78 Q N 0.650 120.372 119.800 -0.131 0.000 2.112 78 Q HA -0.243 4.095 4.340 -0.003 0.000 0.206 78 Q C 2.456 178.384 176.000 -0.119 0.000 0.987 78 Q CA 1.969 57.687 55.803 -0.141 0.000 0.858 78 Q CB -0.341 28.269 28.738 -0.215 0.000 0.905 78 Q HN 0.599 nan 8.270 nan 0.000 0.420 79 A N 0.364 123.103 122.820 -0.135 0.000 1.902 79 A HA -0.195 4.124 4.320 -0.003 0.000 0.217 79 A C 1.855 179.417 177.584 -0.035 0.000 1.181 79 A CA 1.118 53.087 52.037 -0.114 0.000 0.623 79 A CB -0.783 18.114 19.000 -0.171 0.000 0.818 79 A HN 0.447 nan 8.150 nan 0.000 0.443 80 F N 0.464 120.352 119.950 -0.104 0.000 2.075 80 F HA -0.170 4.356 4.527 -0.003 0.000 0.297 80 F C 1.974 177.764 175.800 -0.015 0.000 1.113 80 F CA 1.586 59.576 58.000 -0.017 0.000 1.218 80 F CB -0.076 38.961 39.000 0.061 0.000 0.984 80 F HN 0.092 nan 8.300 nan 0.000 0.472 81 L N 0.260 121.576 121.223 0.154 0.000 2.083 81 L HA -0.137 4.202 4.340 -0.003 0.000 0.209 81 L C 2.732 179.563 176.870 -0.065 0.000 1.083 81 L CA 1.828 56.713 54.840 0.074 0.000 0.752 81 L CB -2.377 39.699 42.059 0.028 0.000 0.899 81 L HN 0.382 nan 8.230 nan 0.000 0.433 82 G N -0.820 107.879 108.800 -0.169 0.000 2.440 82 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.218 82 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.218 82 G C 1.792 176.650 174.900 -0.070 0.000 1.154 82 G CA 1.016 45.995 45.100 -0.201 0.000 0.767 82 G HN 0.416 nan 8.290 nan 0.000 0.552 83 C N -0.015 119.235 119.300 -0.084 0.000 2.413 83 C HA -0.030 4.428 4.460 -0.003 0.000 0.277 83 C C 2.798 177.781 174.990 -0.011 0.000 1.228 83 C CA 0.569 59.545 59.018 -0.070 0.000 1.731 83 C CB -1.095 26.546 27.740 -0.164 0.000 2.042 83 C HN 0.361 nan 8.230 nan 0.000 0.468 84 L N -0.494 120.711 121.223 -0.029 0.000 2.079 84 L HA -0.144 4.194 4.340 -0.003 0.000 0.210 84 L C 2.234 179.236 176.870 0.221 0.000 1.081 84 L CA 1.839 56.746 54.840 0.111 0.000 0.752 84 L CB -1.232 40.915 42.059 0.147 0.000 0.896 84 L HN 0.350 nan 8.230 nan 0.000 0.433 85 Y N -0.862 119.430 120.300 -0.014 0.000 2.421 85 Y HA -0.083 4.466 4.550 -0.002 0.000 0.292 85 Y C 2.261 178.305 175.900 0.241 0.000 1.136 85 Y CA 0.748 58.843 58.100 -0.009 0.000 1.255 85 Y CB -0.567 37.648 38.460 -0.409 0.000 0.991 85 Y HN 0.160 nan 8.280 nan 0.000 0.552 86 A N -1.203 121.799 122.820 0.303 0.000 2.308 86 A HA 0.444 4.762 4.320 -0.003 0.000 0.217 86 A C 1.996 179.697 177.584 0.195 0.000 1.216 86 A CA 0.632 52.846 52.037 0.295 0.000 0.864 86 A CB -0.804 18.309 19.000 0.189 0.000 0.902 86 A HN 0.492 nan 8.150 nan 0.000 0.499 87 G N -1.336 107.569 108.800 0.175 0.000 2.155 87 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.257 87 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.257 87 G C 0.300 175.254 174.900 0.091 0.000 0.983 87 G CA 0.347 45.528 45.100 0.134 0.000 0.676 87 G HN 0.619 nan 8.290 nan 0.000 0.528 88 C N 0.079 119.416 119.300 0.063 0.000 2.382 88 C HA 0.654 5.113 4.460 -0.003 0.000 0.363 88 C C 1.183 176.151 174.990 -0.037 0.000 1.213 88 C CA -0.773 58.250 59.018 0.009 0.000 2.363 88 C CB 0.717 28.456 27.740 -0.001 0.000 2.397 88 C HN 0.418 nan 8.230 nan 0.000 0.573 89 I N 2.877 123.396 120.570 -0.086 0.000 2.301 89 I HA 0.293 4.461 4.170 -0.003 0.000 0.292 89 I C 0.859 176.903 176.117 -0.121 0.000 1.046 89 I CA 0.243 61.463 61.300 -0.134 0.000 1.282 89 I CB 0.338 38.185 38.000 -0.255 0.000 1.409 89 I HN 0.793 nan 8.210 nan 0.000 0.484 90 A N 6.644 129.393 122.820 -0.118 0.000 2.462 90 A HA 0.445 4.763 4.320 -0.003 0.000 0.243 90 A C -0.049 177.586 177.584 0.084 0.000 1.076 90 A CA -0.144 51.844 52.037 -0.082 0.000 0.773 90 A CB 0.365 19.156 19.000 -0.349 0.000 1.010 90 A HN 0.520 nan 8.150 nan 0.000 0.493 91 V N 5.179 125.169 119.914 0.125 0.000 2.320 91 V HA 0.264 4.382 4.120 -0.003 0.000 0.268 91 V C -2.588 173.673 176.094 0.277 0.000 1.021 91 V CA -1.292 61.133 62.300 0.209 0.000 0.813 91 V CB 1.095 33.001 31.823 0.137 0.000 1.054 91 V HN 0.747 nan 8.190 nan 0.000 0.444 92 P HA 0.451 nan 4.420 nan 0.000 0.282 92 P C -0.460 177.057 177.300 0.361 0.000 1.262 92 P CA 0.039 63.425 63.100 0.476 0.000 0.773 92 P CB 0.841 32.849 31.700 0.513 0.000 0.879 93 I N -0.108 120.612 120.570 0.249 0.000 2.730 93 I HA 0.498 4.667 4.170 -0.003 0.000 0.298 93 I C -0.743 175.323 176.117 -0.085 0.000 1.089 93 I CA -1.621 59.730 61.300 0.084 0.000 1.041 93 I CB 1.779 39.783 38.000 0.006 0.000 1.235 93 I HN 0.080 nan 8.210 nan 0.000 0.423 94 Y N 6.126 126.082 120.300 -0.574 0.000 2.805 94 Y HA 0.247 4.795 4.550 -0.003 0.000 0.331 94 Y C -2.266 173.484 175.900 -0.250 0.000 1.241 94 Y CA -1.535 56.230 58.100 -0.559 0.000 1.546 94 Y CB 0.125 38.279 38.460 -0.511 0.000 1.248 94 Y HN 0.425 nan 8.280 nan 0.000 0.559 95 P HA 0.106 nan 4.420 nan 0.000 0.267 95 P C -2.632 174.305 177.300 -0.605 0.000 1.205 95 P CA -1.013 61.786 63.100 -0.502 0.000 0.765 95 P CB 0.227 31.697 31.700 -0.384 0.000 0.828 96 P HA -0.048 nan 4.420 nan 0.000 0.263 96 P C 0.709 177.956 177.300 -0.088 0.000 1.195 96 P CA 0.491 63.471 63.100 -0.201 0.000 0.762 96 P CB 0.390 32.023 31.700 -0.112 0.000 0.799 97 A N 4.246 126.984 122.820 -0.136 0.000 1.908 97 A HA -0.171 4.148 4.320 -0.003 0.000 0.218 97 A C 0.844 178.425 177.584 -0.005 0.000 1.181 97 A CA 1.551 53.549 52.037 -0.066 0.000 0.627 97 A CB -0.449 18.563 19.000 0.019 0.000 0.818 97 A HN 0.542 nan 8.150 nan 0.000 0.445 98 Q N -1.140 118.679 119.800 0.033 0.000 2.333 98 Q HA 0.349 4.688 4.340 -0.003 0.000 0.267 98 Q C 0.030 176.089 176.000 0.099 0.000 1.012 98 Q CA -0.361 55.470 55.803 0.047 0.000 0.824 98 Q CB 1.618 30.392 28.738 0.060 0.000 1.290 98 Q HN 0.544 nan 8.270 nan 0.000 0.449 99 E N 1.625 121.854 120.200 0.047 0.000 2.136 99 E HA -0.252 4.097 4.350 -0.003 0.000 0.208 99 E C 0.506 177.215 176.600 0.181 0.000 1.035 99 E CA 2.009 58.463 56.400 0.090 0.000 0.838 99 E CB 0.231 29.909 29.700 -0.037 0.000 0.748 99 E HN 0.402 nan 8.360 nan 0.000 0.459 100 K N -0.444 120.019 120.400 0.105 0.000 2.374 100 K HA 0.097 4.416 4.320 -0.003 0.000 0.196 100 K C -0.503 176.128 176.600 0.051 0.000 1.023 100 K CA -0.172 56.163 56.287 0.080 0.000 1.103 100 K CB 0.670 33.206 32.500 0.060 0.000 0.848 100 K HN -0.029 nan 8.250 nan 0.000 0.528 101 L N 1.894 123.151 121.223 0.056 0.000 2.397 101 L HA 0.200 4.539 4.340 -0.003 0.000 0.263 101 L C 0.359 177.226 176.870 -0.004 0.000 1.136 101 L CA 0.475 55.321 54.840 0.009 0.000 1.019 101 L CB 0.276 42.343 42.059 0.015 0.000 1.352 101 L HN 0.105 nan 8.230 nan 0.000 0.420 102 L N -0.251 120.955 121.223 -0.028 0.000 2.693 102 L HA 0.184 4.522 4.340 -0.003 0.000 0.235 102 L C 1.174 177.984 176.870 -0.099 0.000 1.127 102 L CA -0.171 54.634 54.840 -0.059 0.000 0.914 102 L CB 0.215 42.229 42.059 -0.075 0.000 1.193 102 L HN 0.323 nan 8.230 nan 0.000 0.502 103 D N 1.223 121.567 120.400 -0.094 0.000 2.133 103 D HA -0.231 4.407 4.640 -0.003 0.000 0.195 103 D C 2.059 178.293 176.300 -0.110 0.000 0.997 103 D CA 1.338 55.273 54.000 -0.108 0.000 0.840 103 D CB 0.140 40.874 40.800 -0.110 0.000 0.947 103 D HN 0.186 nan 8.370 nan 0.000 0.452 104 K N 0.333 120.678 120.400 -0.093 0.000 2.026 104 K HA -0.100 4.218 4.320 -0.003 0.000 0.208 104 K C 2.054 178.575 176.600 -0.131 0.000 1.048 104 K CA 1.262 57.490 56.287 -0.098 0.000 0.929 104 K CB -0.107 32.357 32.500 -0.060 0.000 0.713 104 K HN 0.054 nan 8.250 nan 0.000 0.439 105 A N 1.110 123.858 122.820 -0.119 0.000 1.883 105 A HA -0.267 4.051 4.320 -0.003 0.000 0.217 105 A C 2.091 179.576 177.584 -0.166 0.000 1.186 105 A CA 1.998 53.961 52.037 -0.124 0.000 0.624 105 A CB -0.778 18.188 19.000 -0.057 0.000 0.822 105 A HN 0.484 nan 8.150 nan 0.000 0.444 106 Q N -0.045 119.645 119.800 -0.184 0.000 2.061 106 Q HA -0.177 4.161 4.340 -0.003 0.000 0.204 106 Q C 2.165 178.078 176.000 -0.144 0.000 0.984 106 Q CA 2.177 57.867 55.803 -0.188 0.000 0.846 106 Q CB -0.331 28.303 28.738 -0.174 0.000 0.902 106 Q HN 0.674 nan 8.270 nan 0.000 0.421 107 R N -0.475 119.945 120.500 -0.134 0.000 2.091 107 R HA -0.088 4.251 4.340 -0.003 0.000 0.238 107 R C 2.409 178.632 176.300 -0.128 0.000 1.136 107 R CA 1.645 57.677 56.100 -0.114 0.000 0.959 107 R CB -0.445 29.790 30.300 -0.108 0.000 0.856 107 R HN 0.359 nan 8.270 nan 0.000 0.437 108 I N 0.147 120.587 120.570 -0.216 0.000 2.226 108 I HA -0.266 3.902 4.170 -0.003 0.000 0.245 108 I C 2.237 178.271 176.117 -0.138 0.000 1.100 108 I CA 1.098 62.207 61.300 -0.319 0.000 1.374 108 I CB -0.215 37.461 38.000 -0.540 0.000 1.057 108 I HN -0.006 nan 8.210 nan 0.000 0.413 109 V N 0.556 120.399 119.914 -0.117 0.000 2.287 109 V HA -0.313 3.805 4.120 -0.003 0.000 0.248 109 V C 2.473 178.550 176.094 -0.027 0.000 1.053 109 V CA 2.567 64.825 62.300 -0.070 0.000 1.027 109 V CB -0.978 30.772 31.823 -0.121 0.000 0.646 109 V HN 0.482 nan 8.190 nan 0.000 0.447 110 T N -0.027 114.505 114.554 -0.038 0.000 2.867 110 T HA -0.175 4.173 4.350 -0.003 0.000 0.268 110 T C 1.813 176.547 174.700 0.056 0.000 1.057 110 T CA 1.729 63.826 62.100 -0.005 0.000 1.136 110 T CB -0.384 68.468 68.868 -0.027 0.000 0.874 110 T HN 0.543 nan 8.240 nan 0.000 0.466 111 N N 1.377 120.129 118.700 0.086 0.000 2.109 111 N HA -0.093 4.646 4.740 -0.003 0.000 0.188 111 N C 1.959 177.676 175.510 0.345 0.000 1.034 111 N CA 1.818 54.987 53.050 0.198 0.000 0.846 111 N CB -0.233 38.398 38.487 0.239 0.000 1.010 111 N HN 0.369 nan 8.380 nan 0.000 0.425 112 S N -0.556 115.308 115.700 0.274 0.000 2.496 112 S HA 0.091 4.559 4.470 -0.003 0.000 0.224 112 S C 0.305 174.998 174.600 0.156 0.000 0.996 112 S CA -0.014 58.302 58.200 0.194 0.000 0.927 112 S CB -0.386 62.838 63.200 0.040 0.000 0.774 112 S HN 0.357 nan 8.310 nan 0.000 0.524 113 K N 1.601 122.080 120.400 0.132 0.000 3.451 113 K HA -0.106 4.212 4.320 -0.003 0.000 0.273 113 K C -2.610 174.023 176.600 0.055 0.000 0.944 113 K CA 0.497 56.841 56.287 0.095 0.000 0.734 113 K CB -1.701 30.883 32.500 0.139 0.000 1.437 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 P HA -0.025 nan 4.420 nan 0.000 0.272 114 P C 0.980 178.290 177.300 0.016 0.000 1.223 114 P CA -0.116 62.987 63.100 0.004 0.000 0.784 114 P CB 1.108 32.812 31.700 0.005 0.000 0.923 115 V N -0.406 119.516 119.914 0.013 0.000 3.174 115 V HA 0.290 4.409 4.120 -0.003 0.000 0.254 115 V C 0.890 176.995 176.094 0.018 0.000 1.120 115 V CA 0.748 63.059 62.300 0.018 0.000 1.114 115 V CB -0.603 31.232 31.823 0.020 0.000 0.756 115 V HN 0.304 nan 8.190 nan 0.000 0.467 116 I N -0.415 120.166 120.570 0.017 0.000 2.913 116 I HA 0.583 4.752 4.170 -0.003 0.000 0.302 116 I C -1.421 174.710 176.117 0.024 0.000 1.246 116 I CA -0.864 60.448 61.300 0.020 0.000 1.010 116 I CB 2.892 40.899 38.000 0.013 0.000 1.259 116 I HN -0.054 nan 8.210 nan 0.000 0.434 117 V N 5.971 125.905 119.914 0.033 0.000 2.555 117 V HA 0.604 4.723 4.120 -0.003 0.000 0.302 117 V C -1.059 175.030 176.094 -0.009 0.000 1.038 117 V CA -0.294 62.022 62.300 0.028 0.000 0.887 117 V CB 1.745 33.618 31.823 0.085 0.000 0.991 117 V HN 0.489 nan 8.190 nan 0.000 0.434 121 A N 1.826 124.571 122.820 -0.126 0.000 1.917 121 A HA -0.183 4.135 4.320 -0.003 0.000 0.219 121 A C 1.522 179.053 177.584 -0.087 0.000 1.182 121 A CA 2.591 54.576 52.037 -0.087 0.000 0.633 121 A CB -0.880 18.072 19.000 -0.079 0.000 0.819 121 A HN 0.923 nan 8.150 nan 0.000 0.448 122 D N -1.321 118.992 120.400 -0.146 0.000 2.263 122 D HA -0.111 4.527 4.640 -0.003 0.000 0.208 122 D C 1.560 177.824 176.300 -0.060 0.000 0.971 122 D CA 1.241 55.156 54.000 -0.142 0.000 0.867 122 D CB -0.393 40.274 40.800 -0.222 0.000 0.929 122 D HN 0.795 nan 8.370 nan 0.000 0.492 123 H N -0.812 118.196 119.070 -0.102 0.000 2.520 123 H HA 0.189 4.743 4.556 -0.003 0.000 0.279 123 H C 2.112 177.418 175.328 -0.037 0.000 0.990 123 H CA -0.188 55.813 56.048 -0.079 0.000 1.288 123 H CB 0.707 30.475 29.762 0.009 0.000 1.446 123 H HN 0.046 nan 8.280 nan 0.000 0.538 124 I N 1.529 122.144 120.570 0.076 0.000 2.264 124 I HA -0.290 3.878 4.170 -0.003 0.000 0.248 124 I C 2.565 178.697 176.117 0.026 0.000 1.111 124 I CA 1.363 62.692 61.300 0.047 0.000 1.382 124 I CB -0.302 37.706 38.000 0.015 0.000 1.060 124 I HN 0.301 nan 8.210 nan 0.000 0.418 125 K N 1.860 122.253 120.400 -0.012 0.000 2.002 125 K HA -0.252 4.067 4.320 -0.003 0.000 0.209 125 K C 2.219 178.764 176.600 -0.091 0.000 1.048 125 K CA 1.702 57.964 56.287 -0.042 0.000 0.930 125 K CB -0.198 32.269 32.500 -0.055 0.000 0.714 125 K HN 0.117 nan 8.250 nan 0.000 0.438 126 K N -0.865 119.420 120.400 -0.190 0.000 2.097 126 K HA -0.106 4.213 4.320 -0.003 0.000 0.206 126 K C 1.337 177.654 176.600 -0.472 0.000 1.049 126 K CA 1.337 57.365 56.287 -0.432 0.000 0.933 126 K CB 0.032 32.093 32.500 -0.730 0.000 0.717 126 K HN 0.147 nan 8.250 nan 0.000 0.442 127 F N -0.251 119.678 119.950 -0.035 0.000 2.706 127 F HA 0.123 4.649 4.527 -0.001 0.000 0.308 127 F C 0.882 176.746 175.800 0.106 0.000 1.095 127 F CA 0.002 58.010 58.000 0.012 0.000 1.244 127 F CB 0.760 39.666 39.000 -0.157 0.000 1.063 127 F HN -0.045 nan 8.300 nan 0.000 0.582 137 K N 0.796 121.241 120.400 0.076 0.000 2.508 137 K HA 0.746 5.065 4.320 -0.003 0.000 0.260 137 K C -1.709 174.988 176.600 0.161 0.000 0.949 137 K CA -0.752 55.589 56.287 0.089 0.000 0.834 137 K CB 2.498 35.023 32.500 0.042 0.000 1.365 137 K HN 0.387 nan 8.250 nan 0.000 0.437 138 F N 3.449 123.390 119.950 -0.015 0.000 2.499 138 F HA 0.366 4.891 4.527 -0.002 0.000 0.333 138 F C -0.114 175.653 175.800 -0.055 0.000 1.138 138 F CA -0.896 57.084 58.000 -0.034 0.000 0.945 138 F CB 0.534 39.497 39.000 -0.061 0.000 1.181 138 F HN 0.568 nan 8.300 nan 0.000 0.435 139 L N 7.111 127.956 121.223 -0.630 0.000 3.854 139 L HA -0.398 3.940 4.340 -0.003 0.000 0.460 139 L C 0.823 177.542 176.870 -0.252 0.000 1.228 139 L CA 0.935 55.465 54.840 -0.516 0.000 0.760 139 L CB -1.490 40.107 42.059 -0.770 0.000 1.597 139 L HN 0.920 nan 8.230 nan 0.000 0.852 140 K N -2.466 117.851 120.400 -0.137 0.000 3.529 140 K HA -0.209 4.110 4.320 -0.003 0.000 0.313 140 K C 0.314 176.892 176.600 -0.037 0.000 1.316 140 K CA 1.457 57.702 56.287 -0.070 0.000 0.988 140 K CB -0.728 31.730 32.500 -0.071 0.000 1.252 140 K HN 0.396 nan 8.250 nan 0.000 0.438 141 I N 1.433 121.987 120.570 -0.027 0.000 2.353 141 I HA 0.224 4.392 4.170 -0.003 0.000 0.293 141 I C -2.175 173.972 176.117 0.050 0.000 0.992 141 I CA -2.808 58.502 61.300 0.016 0.000 1.268 141 I CB 0.449 38.469 38.000 0.034 0.000 1.387 141 I HN -0.236 nan 8.210 nan 0.000 0.478 142 P HA 0.127 nan 4.420 nan 0.000 0.264 142 P C -0.637 176.692 177.300 0.049 0.000 1.193 142 P CA 0.056 63.179 63.100 0.039 0.000 0.763 142 P CB 0.644 32.359 31.700 0.026 0.000 0.810 143 A N 4.213 127.064 122.820 0.052 0.000 2.337 143 A HA 0.750 5.069 4.320 -0.003 0.000 0.329 143 A C -0.595 177.002 177.584 0.021 0.000 1.146 143 A CA -0.708 51.356 52.037 0.045 0.000 0.800 143 A CB 0.629 19.669 19.000 0.068 0.000 1.220 143 A HN 0.462 nan 8.150 nan 0.000 0.472 144 I N 1.535 122.107 120.570 0.003 0.000 2.498 144 I HA 0.492 4.661 4.170 -0.003 0.000 0.290 144 I C 0.468 176.570 176.117 -0.025 0.000 1.032 144 I CA -0.608 60.687 61.300 -0.008 0.000 1.073 144 I CB 2.085 40.080 38.000 -0.009 0.000 1.251 144 I HN 0.728 nan 8.210 nan 0.000 0.426 145 A N 6.251 129.055 122.820 -0.026 0.000 2.366 145 A HA 0.439 4.758 4.320 -0.003 0.000 0.272 145 A C 0.981 178.533 177.584 -0.053 0.000 1.135 145 A CA -0.298 51.714 52.037 -0.043 0.000 0.804 145 A CB 0.376 19.354 19.000 -0.038 0.000 1.064 145 A HN 0.899 nan 8.150 nan 0.000 0.499 146 L N 1.420 122.597 121.223 -0.077 0.000 2.131 146 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 146 L C 2.101 178.930 176.870 -0.069 0.000 1.092 146 L CA 1.438 56.227 54.840 -0.086 0.000 0.759 146 L CB -0.343 41.638 42.059 -0.130 0.000 0.903 146 L HN 0.791 nan 8.230 nan 0.000 0.435 147 E N -0.264 119.893 120.200 -0.072 0.000 2.267 147 E HA -0.188 4.161 4.350 -0.003 0.000 0.197 147 E C 2.222 178.803 176.600 -0.032 0.000 0.998 147 E CA 1.334 57.701 56.400 -0.055 0.000 0.830 147 E CB -0.112 29.552 29.700 -0.060 0.000 0.751 147 E HN 0.499 nan 8.360 nan 0.000 0.491 148 S N -0.312 115.370 115.700 -0.029 0.000 2.528 148 S HA 0.067 4.536 4.470 -0.003 0.000 0.219 148 S C 0.791 175.384 174.600 -0.012 0.000 0.985 148 S CA -0.240 57.949 58.200 -0.018 0.000 0.914 148 S CB -0.099 63.091 63.200 -0.017 0.000 0.776 148 S HN 0.078 nan 8.310 nan 0.000 0.526 149 I N 4.151 124.714 120.570 -0.012 0.000 2.347 149 I HA 0.130 4.298 4.170 -0.003 0.000 0.294 149 I C 0.473 176.592 176.117 0.002 0.000 1.090 149 I CA -0.273 61.024 61.300 -0.005 0.000 1.314 149 I CB 0.387 38.382 38.000 -0.009 0.000 1.423 149 I HN 0.409 nan 8.210 nan 0.000 0.503 150 E N 6.885 127.082 120.200 -0.005 0.000 2.313 150 E HA 0.126 4.475 4.350 -0.003 0.000 0.276 150 E C 0.552 177.131 176.600 -0.035 0.000 1.031 150 E CA -0.566 55.826 56.400 -0.012 0.000 0.857 150 E CB 1.657 31.351 29.700 -0.010 0.000 1.040 150 E HN 0.626 nan 8.360 nan 0.000 0.408 151 L N 2.198 123.380 121.223 -0.068 0.000 2.353 151 L HA -0.200 4.139 4.340 -0.003 0.000 0.220 151 L C 2.114 178.937 176.870 -0.078 0.000 1.133 151 L CA 0.754 55.515 54.840 -0.131 0.000 0.798 151 L CB -0.552 41.383 42.059 -0.207 0.000 0.922 151 L HN 0.643 nan 8.230 nan 0.000 0.445 152 N N 0.916 119.590 118.700 -0.043 0.000 2.205 152 N HA -0.193 4.546 4.740 -0.003 0.000 0.186 152 N C 1.812 177.319 175.510 -0.005 0.000 1.015 152 N CA 1.279 54.317 53.050 -0.020 0.000 0.862 152 N CB 0.042 38.523 38.487 -0.010 0.000 0.986 152 N HN 0.251 nan 8.380 nan 0.000 0.429 153 R N -0.401 120.096 120.500 -0.004 0.000 2.193 153 R HA 0.001 4.339 4.340 -0.003 0.000 0.229 153 R C 2.139 178.464 176.300 0.042 0.000 1.110 153 R CA 0.780 56.892 56.100 0.019 0.000 0.988 153 R CB -0.430 29.880 30.300 0.016 0.000 0.871 153 R HN 0.137 nan 8.270 nan 0.000 0.458 154 S N 0.650 116.358 115.700 0.014 0.000 2.389 154 S HA -0.236 4.232 4.470 -0.003 0.000 0.231 154 S C 1.976 176.650 174.600 0.123 0.000 1.052 154 S CA 1.857 60.079 58.200 0.037 0.000 1.053 154 S CB -0.235 62.949 63.200 -0.027 0.000 0.886 154 S HN 0.343 nan 8.310 nan 0.000 0.456 155 S N -0.159 115.593 115.700 0.088 0.000 2.474 155 S HA 0.047 4.516 4.470 -0.003 0.000 0.235 155 S C 1.715 176.382 174.600 0.112 0.000 0.997 155 S CA 1.004 59.264 58.200 0.100 0.000 0.949 155 S CB -0.254 62.980 63.200 0.057 0.000 0.766 155 S HN 0.545 nan 8.310 nan 0.000 0.517 156 S N 0.116 115.886 115.700 0.117 0.000 2.558 156 S HA 0.106 4.574 4.470 -0.003 0.000 0.217 156 S C -0.026 174.663 174.600 0.149 0.000 0.975 156 S CA -0.484 57.776 58.200 0.099 0.000 0.912 156 S CB -0.087 63.157 63.200 0.074 0.000 0.776 156 S HN 0.731 nan 8.310 nan 0.000 0.526 157 W N 3.978 125.292 121.300 0.023 0.000 2.295 157 W HA 0.122 4.781 4.660 -0.002 0.000 0.335 157 W C -0.339 176.200 176.519 0.033 0.000 1.351 157 W CA -0.151 57.217 57.345 0.039 0.000 1.273 157 W CB 0.289 29.790 29.460 0.069 0.000 1.214 157 W HN 0.010 nan 8.180 nan 0.000 0.563 158 Q N 8.068 127.558 119.800 -0.516 0.000 2.372 158 Q HA 0.282 4.621 4.340 -0.003 0.000 0.259 158 Q C -2.073 173.312 176.000 -1.025 0.000 0.993 158 Q CA -2.026 53.393 55.803 -0.640 0.000 0.854 158 Q CB 1.122 29.691 28.738 -0.281 0.000 1.231 158 Q HN 0.284 nan 8.270 nan 0.000 0.462 159 P HA -0.025 nan 4.420 nan 0.000 0.266 159 P C -0.036 177.036 177.300 -0.380 0.000 1.195 159 P CA 0.289 62.782 63.100 -1.012 0.000 0.768 159 P CB 0.588 31.827 31.700 -0.768 0.000 0.838 160 T N -1.075 113.393 114.554 -0.143 0.000 2.936 160 T HA 0.411 4.759 4.350 -0.003 0.000 0.282 160 T C 0.012 174.677 174.700 -0.058 0.000 1.003 160 T CA -0.724 61.337 62.100 -0.064 0.000 1.005 160 T CB 0.544 69.424 68.868 0.020 0.000 1.097 160 T HN 0.084 nan 8.240 nan 0.000 0.532 161 S N 1.446 117.117 115.700 -0.048 0.000 2.921 161 S HA 0.351 4.819 4.470 -0.003 0.000 0.244 161 S C 0.314 174.889 174.600 -0.041 0.000 1.291 161 S CA -0.647 57.524 58.200 -0.049 0.000 1.010 161 S CB -1.033 62.140 63.200 -0.046 0.000 1.255 161 S HN 0.567 nan 8.310 nan 0.000 0.492 162 I N 2.991 123.523 120.570 -0.062 0.000 2.683 162 I HA 0.022 4.190 4.170 -0.003 0.000 0.286 162 I C 0.649 176.720 176.117 -0.077 0.000 1.175 162 I CA 0.464 61.709 61.300 -0.093 0.000 1.429 162 I CB 0.399 38.259 38.000 -0.232 0.000 1.371 162 I HN 0.251 nan 8.210 nan 0.000 0.569 163 K N 3.988 124.369 120.400 -0.030 0.000 2.156 163 K HA 0.336 4.655 4.320 -0.003 0.000 0.254 163 K C 0.851 177.466 176.600 0.024 0.000 0.950 163 K CA -0.628 55.652 56.287 -0.013 0.000 0.849 163 K CB 1.770 34.269 32.500 -0.002 0.000 1.100 163 K HN 0.484 nan 8.250 nan 0.000 0.434 164 S N 1.356 117.061 115.700 0.009 0.000 2.378 164 S HA -0.226 4.243 4.470 -0.003 0.000 0.229 164 S C 1.182 175.844 174.600 0.104 0.000 1.052 164 S CA 1.908 60.139 58.200 0.052 0.000 1.084 164 S CB -0.319 62.828 63.200 -0.089 0.000 0.950 164 S HN 0.613 nan 8.310 nan 0.000 0.440 165 N N 0.574 119.298 118.700 0.039 0.000 2.515 165 N HA 0.026 4.765 4.740 -0.003 0.000 0.185 165 N C -0.589 174.962 175.510 0.068 0.000 1.109 165 N CA -0.032 53.044 53.050 0.043 0.000 0.903 165 N CB 0.112 38.597 38.487 -0.002 0.000 0.969 165 N HN 0.300 nan 8.380 nan 0.000 0.450 166 D N 1.055 121.523 120.400 0.115 0.000 2.443 166 D HA -0.000 4.638 4.640 -0.003 0.000 0.239 166 D C 0.360 176.728 176.300 0.114 0.000 1.136 166 D CA 0.236 54.320 54.000 0.139 0.000 0.879 166 D CB 0.751 41.674 40.800 0.204 0.000 1.195 166 D HN -0.002 nan 8.370 nan 0.000 0.443 167 I N 1.986 122.584 120.570 0.046 0.000 2.533 167 I HA 0.042 4.210 4.170 -0.003 0.000 0.284 167 I C 1.314 177.354 176.117 -0.127 0.000 1.109 167 I CA -0.092 61.176 61.300 -0.052 0.000 1.412 167 I CB 0.295 38.278 38.000 -0.029 0.000 1.396 167 I HN 0.404 nan 8.210 nan 0.000 0.543 168 A N 7.620 130.275 122.820 -0.275 0.000 1.901 168 A HA 0.265 4.583 4.320 -0.003 0.000 0.210 168 A C 0.529 178.117 177.584 0.007 0.000 1.208 168 A CA 0.684 52.522 52.037 -0.332 0.000 0.644 168 A CB 0.117 18.807 19.000 -0.516 0.000 0.863 168 A HN 0.687 nan 8.150 nan 0.000 0.454 169 F N -3.069 116.772 119.950 -0.181 0.000 2.686 169 F HA 0.715 5.240 4.527 -0.002 0.000 0.311 169 F C -1.294 174.457 175.800 -0.081 0.000 1.128 169 F CA -1.468 56.465 58.000 -0.111 0.000 0.946 169 F CB 0.959 39.984 39.000 0.043 0.000 1.336 169 F HN -0.106 nan 8.300 nan 0.000 0.457 170 L N 2.139 123.350 121.223 -0.021 0.000 2.309 170 L HA 0.504 4.842 4.340 -0.003 0.000 0.282 170 L C -0.963 175.919 176.870 0.019 0.000 1.036 170 L CA -0.825 53.917 54.840 -0.163 0.000 0.806 170 L CB 1.866 43.797 42.059 -0.213 0.000 1.220 170 L HN 0.797 nan 8.230 nan 0.000 0.429 171 Q N 2.277 122.011 119.800 -0.109 0.000 2.327 171 Q HA 0.416 4.754 4.340 -0.003 0.000 0.270 171 Q C -1.571 174.399 176.000 -0.050 0.000 1.022 171 Q CA -0.770 55.083 55.803 0.083 0.000 0.773 171 Q CB 1.220 30.088 28.738 0.217 0.000 1.251 171 Q HN 0.383 nan 8.270 nan 0.000 0.457 172 Y N 2.037 122.404 120.300 0.111 0.000 2.436 172 Y HA 0.092 4.641 4.550 -0.002 0.000 0.336 172 Y C 1.126 177.044 175.900 0.030 0.000 1.049 172 Y CA 0.162 58.303 58.100 0.069 0.000 1.294 172 Y CB 0.925 39.412 38.460 0.045 0.000 1.179 172 Y HN 0.696 nan 8.280 nan 0.000 0.520 173 T N -0.891 113.750 114.554 0.145 0.000 2.788 173 T HA -0.068 4.281 4.350 -0.003 0.000 0.333 173 T C 1.372 176.111 174.700 0.064 0.000 1.090 173 T CA -0.078 62.085 62.100 0.105 0.000 1.094 173 T CB 0.647 69.570 68.868 0.092 0.000 0.999 173 T HN 0.710 nan 8.240 nan 0.000 0.549 174 S N 1.173 116.909 115.700 0.059 0.000 2.382 174 S HA 0.148 4.616 4.470 -0.003 0.000 0.228 174 S C 1.405 176.031 174.600 0.043 0.000 1.027 174 S CA 0.939 59.153 58.200 0.024 0.000 0.991 174 S CB -0.347 62.905 63.200 0.086 0.000 0.823 174 S HN 1.132 nan 8.310 nan 0.000 0.469 175 G N 0.002 108.845 108.800 0.071 0.000 4.370 175 G HA2 0.467 4.426 3.960 -0.003 0.000 0.295 175 G HA3 0.467 4.426 3.960 -0.003 0.000 0.295 175 G C -0.370 174.556 174.900 0.043 0.000 1.312 175 G CA -0.213 44.949 45.100 0.104 0.000 0.845 175 G HN 0.147 nan 8.290 nan 0.000 0.531 176 S N 0.740 116.449 115.700 0.016 0.000 2.794 176 S HA 0.266 4.735 4.470 -0.003 0.000 0.244 176 S C 1.206 175.778 174.600 -0.046 0.000 1.045 176 S CA -0.131 58.051 58.200 -0.029 0.000 1.114 176 S CB -0.232 62.950 63.200 -0.031 0.000 1.085 176 S HN 0.818 nan 8.310 nan 0.000 0.488 180 P HA 0.183 nan 4.420 nan 0.000 0.268 180 P C -0.413 177.001 177.300 0.190 0.000 1.205 180 P CA -0.083 63.082 63.100 0.109 0.000 0.771 180 P CB 0.653 32.387 31.700 0.056 0.000 0.858 181 K N 1.547 122.030 120.400 0.137 0.000 2.339 181 K HA 0.576 4.894 4.320 -0.003 0.000 0.264 181 K C 0.511 177.066 176.600 -0.076 0.000 0.986 181 K CA -0.714 55.531 56.287 -0.071 0.000 0.866 181 K CB 1.285 33.426 32.500 -0.598 0.000 1.103 181 K HN 0.674 nan 8.250 nan 0.000 0.441 182 G N 2.108 110.743 108.800 -0.276 0.000 2.546 182 G HA2 0.373 4.331 3.960 -0.003 0.000 0.320 182 G HA3 0.373 4.331 3.960 -0.003 0.000 0.320 182 G C 0.344 175.118 174.900 -0.211 0.000 0.984 182 G CA -0.351 44.183 45.100 -0.944 0.000 1.183 182 G HN 0.527 nan 8.290 nan 0.000 0.443 186 S N 3.661 119.259 115.700 -0.171 0.000 2.614 186 S HA 0.368 4.836 4.470 -0.003 0.000 0.265 186 S C 1.123 175.706 174.600 -0.029 0.000 1.303 186 S CA -0.240 57.914 58.200 -0.076 0.000 1.000 186 S CB 0.793 64.001 63.200 0.013 0.000 0.935 186 S HN 0.721 nan 8.310 nan 0.000 0.551 187 H N 0.491 119.612 119.070 0.085 0.000 2.352 187 H HA -0.140 4.415 4.556 -0.003 0.000 0.299 187 H C 2.014 177.419 175.328 0.129 0.000 1.097 187 H CA 2.436 58.554 56.048 0.116 0.000 1.311 187 H CB -0.573 29.249 29.762 0.101 0.000 1.377 187 H HN 0.867 nan 8.280 nan 0.000 0.504 188 H N 0.835 119.983 119.070 0.131 0.000 2.357 188 H HA -0.108 4.446 4.556 -0.002 0.000 0.301 188 H C 1.737 177.086 175.328 0.035 0.000 1.082 188 H CA 0.753 56.843 56.048 0.070 0.000 1.342 188 H CB 0.465 30.255 29.762 0.047 0.000 1.389 188 H HN 0.260 nan 8.280 nan 0.000 0.511 189 N N 1.056 119.766 118.700 0.016 0.000 2.036 189 N HA -0.167 4.572 4.740 -0.003 0.000 0.195 189 N C 2.168 177.639 175.510 -0.065 0.000 1.037 189 N CA 1.013 54.025 53.050 -0.064 0.000 0.855 189 N CB -0.653 37.801 38.487 -0.055 0.000 1.033 189 N HN 0.300 nan 8.380 nan 0.000 0.423 190 L N 1.209 122.433 121.223 0.003 0.000 2.017 190 L HA -0.044 4.295 4.340 -0.003 0.000 0.208 190 L C 2.060 178.882 176.870 -0.079 0.000 1.073 190 L CA 1.398 56.262 54.840 0.039 0.000 0.745 190 L CB -0.672 41.496 42.059 0.182 0.000 0.894 190 L HN 0.143 nan 8.230 nan 0.000 0.432 191 L N -0.813 120.360 121.223 -0.083 0.000 2.141 191 L HA -0.177 4.162 4.340 -0.003 0.000 0.209 191 L C 2.223 178.958 176.870 -0.226 0.000 1.094 191 L CA 1.415 56.137 54.840 -0.197 0.000 0.763 191 L CB -0.677 41.362 42.059 -0.033 0.000 0.908 191 L HN 0.371 nan 8.230 nan 0.000 0.437 192 D N 0.277 120.556 120.400 -0.201 0.000 2.097 192 D HA -0.230 4.408 4.640 -0.003 0.000 0.195 192 D C 1.946 178.171 176.300 -0.125 0.000 0.989 192 D CA 1.434 55.325 54.000 -0.181 0.000 0.827 192 D CB 0.104 40.755 40.800 -0.249 0.000 0.966 192 D HN 0.106 nan 8.370 nan 0.000 0.456 193 N N -1.122 117.504 118.700 -0.123 0.000 2.216 193 N HA -0.063 4.675 4.740 -0.003 0.000 0.183 193 N C 1.458 176.894 175.510 -0.124 0.000 1.017 193 N CA 0.387 53.383 53.050 -0.091 0.000 0.861 193 N CB -0.070 38.376 38.487 -0.069 0.000 0.986 193 N HN 0.075 nan 8.380 nan 0.000 0.428 194 L N 0.931 122.013 121.223 -0.234 0.000 2.042 194 L HA -0.131 4.207 4.340 -0.003 0.000 0.210 194 L C 1.949 178.713 176.870 -0.177 0.000 1.076 194 L CA 1.483 56.121 54.840 -0.337 0.000 0.749 194 L CB -1.418 40.157 42.059 -0.807 0.000 0.893 194 L HN 0.348 nan 8.230 nan 0.000 0.432 195 N N -0.259 118.341 118.700 -0.166 0.000 2.142 195 N HA -0.188 4.550 4.740 -0.003 0.000 0.186 195 N C 1.772 177.379 175.510 0.162 0.000 1.023 195 N CA 1.396 54.514 53.050 0.114 0.000 0.852 195 N CB 0.038 38.579 38.487 0.089 0.000 0.998 195 N HN 0.251 nan 8.380 nan 0.000 0.424 196 K N -0.210 120.239 120.400 0.082 0.000 2.097 196 K HA 0.005 4.324 4.320 -0.003 0.000 0.205 196 K C 1.935 178.623 176.600 0.146 0.000 1.050 196 K CA 1.050 57.405 56.287 0.113 0.000 0.938 196 K CB -0.055 32.488 32.500 0.072 0.000 0.718 196 K HN 0.275 nan 8.250 nan 0.000 0.442 197 I N -0.013 120.603 120.570 0.076 0.000 2.163 197 I HA -0.256 3.912 4.170 -0.003 0.000 0.240 197 I C 2.145 178.310 176.117 0.080 0.000 1.081 197 I CA 1.128 62.419 61.300 -0.014 0.000 1.353 197 I CB -0.214 37.664 38.000 -0.203 0.000 1.054 197 I HN 0.055 nan 8.210 nan 0.000 0.407 198 F N 1.540 121.515 119.950 0.042 0.000 2.095 198 F HA -0.270 4.255 4.527 -0.003 0.000 0.298 198 F C 2.591 178.487 175.800 0.161 0.000 1.104 198 F CA 2.118 60.184 58.000 0.109 0.000 1.232 198 F CB -0.356 38.755 39.000 0.186 0.000 0.987 198 F HN -0.042 nan 8.300 nan 0.000 0.475 199 T N -0.872 113.911 114.554 0.381 0.000 2.701 199 T HA -0.162 4.187 4.350 -0.003 0.000 0.263 199 T C 2.173 177.045 174.700 0.286 0.000 1.040 199 T CA 1.718 63.993 62.100 0.292 0.000 1.147 199 T CB -0.529 68.490 68.868 0.252 0.000 0.865 199 T HN 0.201 nan 8.240 nan 0.000 0.426 200 S N 0.975 116.852 115.700 0.294 0.000 2.382 200 S HA -0.015 4.453 4.470 -0.003 0.000 0.228 200 S C 1.384 176.117 174.600 0.222 0.000 1.027 200 S CA 0.918 59.300 58.200 0.303 0.000 0.991 200 S CB -0.402 62.997 63.200 0.331 0.000 0.823 200 S HN 0.375 nan 8.310 nan 0.000 0.469 201 F N 1.320 121.228 119.950 -0.069 0.000 2.804 201 F HA 0.250 4.775 4.527 -0.003 0.000 0.303 201 F C 1.000 176.734 175.800 -0.110 0.000 1.154 201 F CA -0.398 57.457 58.000 -0.242 0.000 1.401 201 F CB -1.044 37.796 39.000 -0.267 0.000 1.106 201 F HN 0.264 nan 8.300 nan 0.000 0.568 205 D N -0.628 119.859 120.400 0.146 0.000 2.263 205 D HA -0.049 4.589 4.640 -0.003 0.000 0.208 205 D C 0.376 176.737 176.300 0.102 0.000 0.971 205 D CA 1.122 55.197 54.000 0.127 0.000 0.867 205 D CB 0.025 40.880 40.800 0.092 0.000 0.929 205 D HN 0.462 nan 8.370 nan 0.000 0.492 206 E N -0.185 120.066 120.200 0.086 0.000 2.474 206 E HA 0.065 4.413 4.350 -0.003 0.000 0.195 206 E C 0.201 176.849 176.600 0.079 0.000 1.039 206 E CA 0.060 56.506 56.400 0.077 0.000 0.881 206 E CB -0.036 29.704 29.700 0.066 0.000 0.970 206 E HN 0.076 nan 8.360 nan 0.000 0.486 207 T N 2.359 116.957 114.554 0.074 0.000 2.934 207 T HA 0.064 4.413 4.350 -0.003 0.000 0.306 207 T C 0.390 175.143 174.700 0.087 0.000 1.042 207 T CA 0.438 62.578 62.100 0.067 0.000 1.145 207 T CB 0.547 69.427 68.868 0.021 0.000 0.982 207 T HN -0.057 nan 8.240 nan 0.000 0.544 208 I N 4.495 125.125 120.570 0.099 0.000 2.439 208 I HA 0.383 4.551 4.170 -0.003 0.000 0.283 208 I C 0.009 176.198 176.117 0.121 0.000 1.023 208 I CA -0.710 60.654 61.300 0.107 0.000 1.100 208 I CB 1.370 39.444 38.000 0.123 0.000 1.238 208 I HN 0.580 nan 8.210 nan 0.000 0.445 209 I N 6.327 126.955 120.570 0.097 0.000 2.315 209 I HA 0.282 4.451 4.170 -0.003 0.000 0.291 209 I C -0.459 175.720 176.117 0.103 0.000 1.006 209 I CA -0.520 60.847 61.300 0.111 0.000 1.265 209 I CB 1.270 39.304 38.000 0.058 0.000 1.387 209 I HN 0.364 nan 8.210 nan 0.000 0.475 210 F N 6.188 126.145 119.950 0.012 0.000 2.450 210 F HA 0.615 5.140 4.527 -0.003 0.000 0.332 210 F C 0.026 175.814 175.800 -0.019 0.000 1.093 210 F CA -0.085 57.901 58.000 -0.023 0.000 1.003 210 F CB 1.557 40.548 39.000 -0.015 0.000 1.151 210 F HN 0.378 nan 8.300 nan 0.000 0.474 211 S N 6.064 121.265 115.700 -0.833 0.000 2.543 211 S HA 0.298 4.767 4.470 -0.003 0.000 0.271 211 S C -0.399 173.796 174.600 -0.675 0.000 1.148 211 S CA -0.697 57.150 58.200 -0.589 0.000 0.914 211 S CB 0.612 63.579 63.200 -0.388 0.000 1.096 211 S HN 0.857 nan 8.310 nan 0.000 0.471 212 W N 5.047 126.054 121.300 -0.488 0.000 3.127 212 W HA 0.379 5.039 4.660 -0.001 0.000 0.344 212 W C -0.738 175.648 176.519 -0.222 0.000 1.151 212 W CA -0.509 56.630 57.345 -0.342 0.000 1.765 212 W CB -0.507 28.748 29.460 -0.342 0.000 1.085 212 W HN 0.307 nan 8.180 nan 0.000 0.596 213 L N 3.402 124.226 121.223 -0.665 0.000 2.426 213 L HA 0.210 4.548 4.340 -0.003 0.000 0.271 213 L C -1.734 175.042 176.870 -0.156 0.000 1.169 213 L CA -1.828 52.658 54.840 -0.589 0.000 0.836 213 L CB -0.350 41.296 42.059 -0.688 0.000 1.112 213 L HN -0.489 nan 8.230 nan 0.000 0.465 214 P HA -0.072 nan 4.420 nan 0.000 0.255 214 P C -2.018 175.196 177.300 -0.144 0.000 1.161 214 P CA -0.423 62.728 63.100 0.085 0.000 0.768 214 P CB -0.007 31.746 31.700 0.089 0.000 0.746 215 P HA -0.071 nan 4.420 nan 0.000 0.249 215 P C 0.736 177.599 177.300 -0.728 0.000 1.229 215 P CA 0.964 63.865 63.100 -0.331 0.000 0.788 215 P CB -0.077 31.539 31.700 -0.141 0.000 1.072 216 H N -0.606 118.136 119.070 -0.546 0.000 2.553 216 H HA 0.134 4.689 4.556 -0.003 0.000 0.265 216 H C 0.120 175.389 175.328 -0.098 0.000 0.964 216 H CA 0.098 55.824 56.048 -0.535 0.000 1.156 216 H CB -0.610 29.093 29.762 -0.098 0.000 1.411 216 H HN 0.337 nan 8.280 nan 0.000 0.558 217 H N -2.023 116.727 119.070 -0.534 0.000 2.950 217 H HA 0.296 4.850 4.556 -0.003 0.000 0.307 217 H C -0.942 174.226 175.328 -0.267 0.000 1.403 217 H CA -0.567 55.301 56.048 -0.301 0.000 1.145 217 H CB 0.659 30.268 29.762 -0.254 0.000 1.844 217 H HN 0.105 nan 8.280 nan 0.000 0.515 221 L N 0.967 121.950 121.223 -0.401 0.000 2.265 221 L HA 0.550 4.888 4.340 -0.003 0.000 0.195 221 L C 2.377 179.022 176.870 -0.375 0.000 1.083 221 L CA 1.277 55.851 54.840 -0.443 0.000 0.798 221 L CB -0.472 41.274 42.059 -0.521 0.000 0.989 221 L HN 0.173 nan 8.230 nan 0.000 0.472 222 I N -0.153 120.238 120.570 -0.299 0.000 2.233 222 I HA -0.093 4.076 4.170 -0.003 0.000 0.243 222 I C 2.359 178.338 176.117 -0.230 0.000 1.093 222 I CA 1.247 62.410 61.300 -0.228 0.000 1.380 222 I CB -0.938 36.989 38.000 -0.122 0.000 1.067 222 I HN 0.431 nan 8.210 nan 0.000 0.413 223 G N -0.292 108.346 108.800 -0.271 0.000 2.396 223 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.214 223 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.214 223 G C 1.470 176.212 174.900 -0.265 0.000 1.166 223 G CA 0.723 45.625 45.100 -0.331 0.000 0.793 223 G HN 0.424 nan 8.290 nan 0.000 0.533 224 C N -0.404 118.758 119.300 -0.229 0.000 2.926 224 C HA 0.538 4.996 4.460 -0.003 0.000 0.272 224 C C 2.133 177.027 174.990 -0.160 0.000 1.249 224 C CA -0.215 58.700 59.018 -0.173 0.000 1.691 224 C CB -0.648 26.989 27.740 -0.171 0.000 1.983 224 C HN 0.411 nan 8.230 nan 0.000 0.615 225 I N -0.781 119.680 120.570 -0.181 0.000 3.739 225 I HA 0.093 4.262 4.170 -0.003 0.000 0.272 225 I C 1.878 177.919 176.117 -0.128 0.000 1.167 225 I CA 0.456 61.660 61.300 -0.160 0.000 1.386 225 I CB -0.168 37.708 38.000 -0.207 0.000 1.490 225 I HN 0.053 nan 8.210 nan 0.000 0.452 226 L N 0.419 121.539 121.223 -0.171 0.000 2.072 226 L HA -0.092 4.247 4.340 -0.003 0.000 0.205 226 L C 2.502 179.375 176.870 0.005 0.000 1.079 226 L CA 1.371 56.150 54.840 -0.102 0.000 0.752 226 L CB -0.950 41.005 42.059 -0.173 0.000 0.906 226 L HN 0.251 nan 8.230 nan 0.000 0.436 227 T N 0.384 114.924 114.554 -0.025 0.000 2.684 227 T HA -0.090 4.258 4.350 -0.003 0.000 0.267 227 T C -0.525 174.292 174.700 0.196 0.000 1.036 227 T CA 1.484 63.636 62.100 0.087 0.000 1.148 227 T CB -1.094 67.771 68.868 -0.005 0.000 0.863 227 T HN 0.238 nan 8.240 nan 0.000 0.436 228 P HA 0.051 nan 4.420 nan 0.000 0.216 228 P C 1.553 178.934 177.300 0.136 0.000 1.153 228 P CA 0.927 64.098 63.100 0.119 0.000 0.848 228 P CB -0.226 31.495 31.700 0.035 0.000 0.787 229 I N -1.896 118.739 120.570 0.108 0.000 2.226 229 I HA -0.276 3.893 4.170 -0.003 0.000 0.245 229 I C 2.596 178.862 176.117 0.247 0.000 1.100 229 I CA 1.488 62.883 61.300 0.159 0.000 1.374 229 I CB -0.661 37.396 38.000 0.094 0.000 1.057 229 I HN -0.090 nan 8.210 nan 0.000 0.413 230 Y N 1.476 121.812 120.300 0.060 0.000 2.181 230 Y HA -0.145 4.403 4.550 -0.003 0.000 0.288 230 Y C 2.219 178.048 175.900 -0.118 0.000 1.146 230 Y CA 1.686 59.783 58.100 -0.004 0.000 1.164 230 Y CB -0.612 37.844 38.460 -0.005 0.000 0.982 230 Y HN 0.045 nan 8.280 nan 0.000 0.515 231 G N -1.184 107.519 108.800 -0.161 0.000 3.042 231 G HA2 0.251 4.210 3.960 -0.003 0.000 0.212 231 G HA3 0.251 4.210 3.960 -0.003 0.000 0.212 231 G C 1.139 175.893 174.900 -0.243 0.000 1.166 231 G CA 0.173 45.019 45.100 -0.423 0.000 0.767 231 G HN 0.944 nan 8.290 nan 0.000 0.546 232 G N 0.220 108.965 108.800 -0.092 0.000 2.198 232 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.257 232 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.257 232 G C 0.260 175.232 174.900 0.120 0.000 1.042 232 G CA 0.594 45.689 45.100 -0.008 0.000 0.791 232 G HN 1.223 nan 8.290 nan 0.000 0.502 233 I N -4.440 116.228 120.570 0.162 0.000 3.108 233 I HA 0.735 4.904 4.170 -0.003 0.000 0.312 233 I C 0.013 176.193 176.117 0.104 0.000 1.095 233 I CA -1.582 59.806 61.300 0.148 0.000 1.000 233 I CB 1.546 39.655 38.000 0.181 0.000 1.229 233 I HN -0.013 nan 8.210 nan 0.000 0.454 234 Q N 1.781 121.629 119.800 0.080 0.000 2.293 234 Q HA 0.626 4.964 4.340 -0.003 0.000 0.251 234 Q C -0.641 175.367 176.000 0.013 0.000 0.930 234 Q CA -0.680 55.145 55.803 0.037 0.000 0.893 234 Q CB 1.841 30.608 28.738 0.049 0.000 1.215 234 Q HN 0.807 nan 8.270 nan 0.000 0.425 235 A N 3.708 126.506 122.820 -0.036 0.000 2.342 235 A HA 0.745 5.063 4.320 -0.003 0.000 0.323 235 A C -0.737 176.773 177.584 -0.123 0.000 1.125 235 A CA -0.540 51.453 52.037 -0.073 0.000 0.785 235 A CB 0.773 19.718 19.000 -0.092 0.000 1.221 235 A HN 0.735 nan 8.150 nan 0.000 0.463 240 P HA -0.049 nan 4.420 nan 0.000 0.216 240 P C 1.336 178.870 177.300 0.390 0.000 1.153 240 P CA 1.113 64.551 63.100 0.563 0.000 0.858 240 P CB -0.162 31.949 31.700 0.685 0.000 0.789 241 F N 0.657 120.788 119.950 0.301 0.000 2.154 241 F HA -0.228 4.297 4.527 -0.004 0.000 0.301 241 F C 2.013 177.893 175.800 0.134 0.000 1.087 241 F CA 1.713 59.842 58.000 0.215 0.000 1.274 241 F CB -0.643 38.491 39.000 0.223 0.000 1.009 241 F HN -0.150 nan 8.300 nan 0.000 0.485 242 S N 0.343 116.199 115.700 0.260 0.000 2.368 242 S HA -0.187 4.281 4.470 -0.003 0.000 0.224 242 S C 1.743 176.333 174.600 -0.016 0.000 1.029 242 S CA 1.304 59.577 58.200 0.122 0.000 0.988 242 S CB -0.858 62.484 63.200 0.237 0.000 0.838 242 S HN 0.566 nan 8.310 nan 0.000 0.462 243 F N 2.526 122.371 119.950 -0.175 0.000 2.146 243 F HA 0.003 4.528 4.527 -0.002 0.000 0.298 243 F C 1.840 177.436 175.800 -0.339 0.000 1.096 243 F CA 0.983 58.733 58.000 -0.417 0.000 1.275 243 F CB -0.416 37.916 39.000 -1.113 0.000 1.008 243 F HN 0.056 nan 8.300 nan 0.000 0.480 244 L N 0.443 121.354 121.223 -0.520 0.000 2.079 244 L HA -0.245 4.094 4.340 -0.003 0.000 0.210 244 L C 2.436 179.117 176.870 -0.314 0.000 1.081 244 L CA 1.954 56.515 54.840 -0.464 0.000 0.752 244 L CB -1.371 40.492 42.059 -0.326 0.000 0.896 244 L HN 0.401 nan 8.230 nan 0.000 0.433 245 Q N -0.608 118.940 119.800 -0.421 0.000 2.245 245 Q HA -0.115 4.224 4.340 -0.003 0.000 0.201 245 Q C 0.172 176.022 176.000 -0.250 0.000 0.955 245 Q CA 0.760 56.342 55.803 -0.368 0.000 0.870 245 Q CB 0.408 28.828 28.738 -0.530 0.000 0.945 245 Q HN 0.280 nan 8.270 nan 0.000 0.461 246 N N -0.624 117.917 118.700 -0.264 0.000 2.751 246 N HA 0.170 4.908 4.740 -0.003 0.000 0.234 246 N C -2.515 172.857 175.510 -0.230 0.000 1.403 246 N CA -1.302 51.623 53.050 -0.209 0.000 0.747 246 N CB 1.281 39.695 38.487 -0.121 0.000 1.326 246 N HN -0.130 nan 8.380 nan 0.000 0.532 247 P HA -0.175 nan 4.420 nan 0.000 0.217 247 P C 1.657 178.979 177.300 0.037 0.000 1.151 247 P CA 0.576 63.439 63.100 -0.396 0.000 0.849 247 P CB 0.375 31.780 31.700 -0.491 0.000 0.787 248 L N 0.470 121.655 121.223 -0.062 0.000 2.137 248 L HA -0.213 4.125 4.340 -0.003 0.000 0.213 248 L C 2.196 179.027 176.870 -0.065 0.000 1.085 248 L CA 2.423 57.230 54.840 -0.055 0.000 0.760 248 L CB -1.628 40.376 42.059 -0.092 0.000 0.893 248 L HN 0.041 nan 8.230 nan 0.000 0.434 249 S N -2.010 113.659 115.700 -0.052 0.000 2.399 249 S HA -0.273 4.195 4.470 -0.003 0.000 0.231 249 S C 1.830 176.376 174.600 -0.090 0.000 1.022 249 S CA 0.936 59.041 58.200 -0.159 0.000 0.983 249 S CB -1.428 61.724 63.200 -0.079 0.000 0.803 249 S HN 0.675 nan 8.310 nan 0.000 0.480 250 W N 2.702 123.969 121.300 -0.056 0.000 2.318 250 W HA -0.055 4.603 4.660 -0.003 0.000 0.313 250 W C 1.879 178.186 176.519 -0.354 0.000 1.221 250 W CA 1.128 58.416 57.345 -0.096 0.000 1.266 250 W CB -0.865 28.612 29.460 0.027 0.000 1.150 250 W HN 0.323 nan 8.180 nan 0.000 0.496 251 L N 0.144 121.247 121.223 -0.201 0.000 2.131 251 L HA -0.116 4.223 4.340 -0.003 0.000 0.206 251 L C 2.552 179.243 176.870 -0.298 0.000 1.087 251 L CA 1.440 56.046 54.840 -0.391 0.000 0.767 251 L CB -1.052 40.774 42.059 -0.388 0.000 0.917 251 L HN -0.105 nan 8.230 nan 0.000 0.441 252 K N 0.142 120.385 120.400 -0.261 0.000 2.097 252 K HA -0.201 4.118 4.320 -0.003 0.000 0.206 252 K C 1.949 178.429 176.600 -0.200 0.000 1.049 252 K CA 1.579 57.723 56.287 -0.237 0.000 0.933 252 K CB -0.065 32.270 32.500 -0.274 0.000 0.717 252 K HN 0.445 nan 8.250 nan 0.000 0.442 253 H N -0.129 118.815 119.070 -0.210 0.000 2.372 253 H HA 0.026 4.580 4.556 -0.003 0.000 0.301 253 H C 2.142 177.284 175.328 -0.310 0.000 1.065 253 H CA 1.227 57.139 56.048 -0.227 0.000 1.364 253 H CB 0.137 29.602 29.762 -0.495 0.000 1.406 253 H HN 0.108 nan 8.280 nan 0.000 0.521 254 I N 0.480 120.778 120.570 -0.453 0.000 2.194 254 I HA -0.302 3.866 4.170 -0.003 0.000 0.246 254 I C 2.151 178.182 176.117 -0.144 0.000 1.093 254 I CA 1.383 62.451 61.300 -0.386 0.000 1.355 254 I CB -0.301 37.291 38.000 -0.679 0.000 1.046 254 I HN 0.335 nan 8.210 nan 0.000 0.413 255 T N 0.400 114.879 114.554 -0.124 0.000 2.643 255 T HA -0.241 4.108 4.350 -0.003 0.000 0.264 255 T C 1.935 176.613 174.700 -0.036 0.000 1.045 255 T CA 1.665 63.734 62.100 -0.052 0.000 1.155 255 T CB -0.223 68.614 68.868 -0.052 0.000 0.863 255 T HN 0.319 nan 8.240 nan 0.000 0.420 256 K N -0.030 120.342 120.400 -0.047 0.000 2.057 256 K HA -0.106 4.212 4.320 -0.003 0.000 0.207 256 K C 1.618 178.052 176.600 -0.277 0.000 1.049 256 K CA 1.422 57.610 56.287 -0.165 0.000 0.931 256 K CB -0.202 32.172 32.500 -0.210 0.000 0.714 256 K HN 0.416 nan 8.250 nan 0.000 0.440 257 Y N 0.790 121.093 120.300 0.006 0.000 2.466 257 Y HA 0.186 4.734 4.550 -0.003 0.000 0.272 257 Y C -0.131 175.783 175.900 0.023 0.000 1.169 257 Y CA 0.145 58.261 58.100 0.027 0.000 1.285 257 Y CB 0.350 38.846 38.460 0.060 0.000 1.078 257 Y HN -0.036 nan 8.280 nan 0.000 0.523 258 K N 0.030 120.487 120.400 0.095 0.000 3.257 258 K HA -0.201 4.118 4.320 -0.003 0.000 0.270 258 K C 0.139 176.798 176.600 0.099 0.000 0.984 258 K CA 0.200 56.533 56.287 0.077 0.000 0.739 258 K CB -1.591 30.949 32.500 0.066 0.000 1.351 258 K HN 0.313 nan 8.250 nan 0.000 0.463 259 A N 0.848 123.715 122.820 0.078 0.000 2.498 259 A HA 0.193 4.511 4.320 -0.003 0.000 0.239 259 A C 1.581 179.217 177.584 0.087 0.000 1.068 259 A CA 0.664 52.749 52.037 0.079 0.000 0.766 259 A CB 0.296 19.315 19.000 0.032 0.000 1.003 259 A HN 0.507 nan 8.150 nan 0.000 0.497 260 T N -0.145 114.493 114.554 0.141 0.000 3.040 260 T HA 0.357 4.705 4.350 -0.003 0.000 0.252 260 T C 0.380 175.268 174.700 0.314 0.000 1.064 260 T CA 0.538 62.757 62.100 0.198 0.000 1.110 260 T CB -0.246 68.709 68.868 0.146 0.000 0.921 260 T HN 0.437 nan 8.240 nan 0.000 0.480 261 I N 0.998 121.745 120.570 0.295 0.000 2.499 261 I HA 0.638 4.806 4.170 -0.003 0.000 0.288 261 I C -0.908 175.466 176.117 0.428 0.000 1.048 261 I CA -0.777 60.782 61.300 0.432 0.000 1.062 261 I CB 2.287 40.503 38.000 0.360 0.000 1.238 261 I HN 0.102 nan 8.210 nan 0.000 0.426 262 S N 2.891 118.967 115.700 0.626 0.000 2.567 262 S HA 0.924 5.393 4.470 -0.003 0.000 0.270 262 S C -0.822 173.977 174.600 0.330 0.000 1.152 262 S CA -0.204 58.280 58.200 0.473 0.000 0.835 262 S CB 2.132 65.451 63.200 0.197 0.000 1.115 262 S HN 1.009 nan 8.310 nan 0.000 0.459 263 G N 0.961 109.524 108.800 -0.396 0.000 2.489 263 G HA2 0.741 4.700 3.960 -0.003 0.000 0.305 263 G HA3 0.741 4.700 3.960 -0.003 0.000 0.305 263 G C -1.079 173.273 174.900 -0.914 0.000 1.311 263 G CA 0.227 44.610 45.100 -1.196 0.000 0.813 263 G HN 1.793 nan 8.290 nan 0.000 0.480 264 S N -1.404 113.948 115.700 -0.580 0.000 2.645 264 S HA 0.718 5.187 4.470 -0.003 0.000 0.268 264 S C -3.457 171.126 174.600 -0.028 0.000 1.110 264 S CA -0.806 57.152 58.200 -0.404 0.000 0.823 264 S CB 1.322 64.180 63.200 -0.571 0.000 1.091 264 S HN 0.534 nan 8.310 nan 0.000 0.466 265 P HA 0.205 nan 4.420 nan 0.000 0.270 265 P C 0.783 178.204 177.300 0.201 0.000 1.227 265 P CA -0.278 62.952 63.100 0.216 0.000 0.788 265 P CB 0.319 32.279 31.700 0.434 0.000 0.926 266 N N 1.228 120.110 118.700 0.302 0.000 2.104 266 N HA -0.188 4.550 4.740 -0.003 0.000 0.190 266 N C 1.683 177.394 175.510 0.335 0.000 1.024 266 N CA 1.514 54.753 53.050 0.314 0.000 0.853 266 N CB -0.349 38.275 38.487 0.228 0.000 1.008 266 N HN 0.463 nan 8.380 nan 0.000 0.424 267 F N 0.791 120.944 119.950 0.339 0.000 2.202 267 F HA 0.018 4.543 4.527 -0.003 0.000 0.301 267 F C 2.286 178.330 175.800 0.406 0.000 1.082 267 F CA 1.091 59.320 58.000 0.381 0.000 1.313 267 F CB -0.826 38.427 39.000 0.422 0.000 1.024 267 F HN 0.012 nan 8.300 nan 0.000 0.495 268 A N -0.075 122.272 122.820 -0.789 0.000 1.969 268 A HA -0.092 4.227 4.320 -0.003 0.000 0.218 268 A C 1.914 179.564 177.584 0.110 0.000 1.169 268 A CA 1.314 53.066 52.037 -0.475 0.000 0.635 268 A CB -1.409 17.283 19.000 -0.514 0.000 0.810 268 A HN 0.561 nan 8.150 nan 0.000 0.445 269 Y N 0.583 121.008 120.300 0.208 0.000 2.181 269 Y HA -0.185 4.364 4.550 -0.002 0.000 0.288 269 Y C 2.272 178.436 175.900 0.439 0.000 1.146 269 Y CA 1.426 59.643 58.100 0.195 0.000 1.164 269 Y CB -0.368 38.049 38.460 -0.073 0.000 0.982 269 Y HN 0.290 nan 8.280 nan 0.000 0.515 270 D N -1.075 119.621 120.400 0.493 0.000 2.123 270 D HA -0.231 4.407 4.640 -0.003 0.000 0.196 270 D C 1.931 178.454 176.300 0.371 0.000 0.992 270 D CA 1.369 55.619 54.000 0.417 0.000 0.833 270 D CB -0.575 40.442 40.800 0.361 0.000 0.954 270 D HN 0.367 nan 8.370 nan 0.000 0.455 271 Y N 1.116 121.567 120.300 0.252 0.000 2.224 271 Y HA -0.210 4.338 4.550 -0.003 0.000 0.289 271 Y C 2.370 178.344 175.900 0.125 0.000 1.146 271 Y CA 0.714 58.887 58.100 0.122 0.000 1.182 271 Y CB -0.400 38.120 38.460 0.099 0.000 0.983 271 Y HN 0.008 nan 8.280 nan 0.000 0.524 272 C N -1.377 118.100 119.300 0.295 0.000 2.453 272 C HA -0.129 4.330 4.460 -0.003 0.000 0.277 272 C C 2.796 177.941 174.990 0.259 0.000 1.262 272 C CA 1.039 60.220 59.018 0.271 0.000 1.718 272 C CB -1.205 26.858 27.740 0.539 0.000 2.031 272 C HN 0.429 nan 8.230 nan 0.000 0.480 273 V N 1.240 121.366 119.914 0.354 0.000 2.287 273 V HA -0.260 3.859 4.120 -0.003 0.000 0.248 273 V C 2.487 178.590 176.094 0.016 0.000 1.053 273 V CA 2.338 64.746 62.300 0.180 0.000 1.027 273 V CB -0.670 31.287 31.823 0.223 0.000 0.646 273 V HN 0.512 nan 8.190 nan 0.000 0.447 274 K N -0.057 120.342 120.400 -0.001 0.000 2.063 274 K HA -0.136 4.183 4.320 -0.003 0.000 0.208 274 K C 2.249 178.784 176.600 -0.107 0.000 1.048 274 K CA 1.624 57.861 56.287 -0.083 0.000 0.928 274 K CB -0.129 32.315 32.500 -0.093 0.000 0.713 274 K HN 0.332 nan 8.250 nan 0.000 0.442 275 R N -0.513 119.869 120.500 -0.197 0.000 2.237 275 R HA 0.246 4.585 4.340 -0.003 0.000 0.195 275 R C -0.018 176.187 176.300 -0.157 0.000 0.956 275 R CA 0.056 56.019 56.100 -0.229 0.000 1.029 275 R CB 0.404 30.413 30.300 -0.484 0.000 0.972 275 R HN 0.151 nan 8.270 nan 0.000 0.493 276 I N 4.188 124.697 120.570 -0.103 0.000 2.312 276 I HA 0.127 4.295 4.170 -0.003 0.000 0.291 276 I C 0.228 176.288 176.117 -0.095 0.000 1.031 276 I CA -0.731 60.530 61.300 -0.066 0.000 1.293 276 I CB 0.699 38.732 38.000 0.055 0.000 1.403 276 I HN -0.055 nan 8.210 nan 0.000 0.484 277 R N 4.387 124.830 120.500 -0.095 0.000 2.531 277 R HA 0.218 4.556 4.340 -0.003 0.000 0.273 277 R C 0.605 176.838 176.300 -0.112 0.000 1.070 277 R CA -0.586 55.457 56.100 -0.096 0.000 1.112 277 R CB 0.500 30.759 30.300 -0.069 0.000 1.049 277 R HN 0.511 nan 8.270 nan 0.000 0.508 278 E N 1.636 121.774 120.200 -0.104 0.000 2.086 278 E HA -0.251 4.098 4.350 -0.003 0.000 0.200 278 E C 1.159 177.732 176.600 -0.044 0.000 1.012 278 E CA 2.298 58.651 56.400 -0.079 0.000 0.812 278 E CB -0.014 29.659 29.700 -0.045 0.000 0.743 278 E HN 0.754 nan 8.360 nan 0.000 0.453 279 E N 0.037 120.215 120.200 -0.037 0.000 2.204 279 E HA -0.118 4.230 4.350 -0.003 0.000 0.195 279 E C 1.655 178.233 176.600 -0.036 0.000 0.990 279 E CA 0.994 57.383 56.400 -0.018 0.000 0.821 279 E CB -0.052 29.636 29.700 -0.020 0.000 0.750 279 E HN 0.105 nan 8.360 nan 0.000 0.477 280 K N 0.727 121.085 120.400 -0.069 0.000 2.432 280 K HA 0.042 4.360 4.320 -0.003 0.000 0.196 280 K C 1.285 177.803 176.600 -0.135 0.000 1.038 280 K CA 0.482 56.718 56.287 -0.084 0.000 0.986 280 K CB 0.157 32.606 32.500 -0.084 0.000 0.782 280 K HN 0.173 nan 8.250 nan 0.000 0.485 281 K N 1.060 121.332 120.400 -0.214 0.000 2.418 281 K HA -0.018 4.300 4.320 -0.003 0.000 0.195 281 K C 0.616 176.979 176.600 -0.394 0.000 1.035 281 K CA 0.008 55.987 56.287 -0.514 0.000 1.003 281 K CB 0.205 32.069 32.500 -1.059 0.000 0.793 281 K HN 0.195 nan 8.250 nan 0.000 0.494 282 E N 0.385 120.561 120.200 -0.040 0.000 2.415 282 E HA -0.028 4.321 4.350 -0.003 0.000 0.263 282 E C 0.658 177.297 176.600 0.064 0.000 0.995 282 E CA 0.650 57.131 56.400 0.135 0.000 0.915 282 E CB 0.280 30.036 29.700 0.093 0.000 0.951 282 E HN 0.384 nan 8.360 nan 0.000 0.449 283 G N 3.843 112.719 108.800 0.126 0.000 2.232 283 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.226 283 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.226 283 G C 0.243 175.182 174.900 0.064 0.000 0.996 283 G CA -0.025 45.116 45.100 0.068 0.000 0.626 283 G HN 0.512 nan 8.290 nan 0.000 0.509 284 L N 1.464 122.724 121.223 0.061 0.000 2.490 284 L HA 0.458 4.796 4.340 -0.003 0.000 0.274 284 L C -0.160 176.823 176.870 0.189 0.000 1.201 284 L CA 0.283 55.153 54.840 0.051 0.000 0.869 284 L CB 0.760 42.755 42.059 -0.107 0.000 1.123 284 L HN 0.229 nan 8.230 nan 0.000 0.484 285 D N 3.831 124.304 120.400 0.122 0.000 2.323 285 D HA 0.182 4.820 4.640 -0.003 0.000 0.242 285 D C -0.271 176.108 176.300 0.130 0.000 1.347 285 D CA -0.430 53.654 54.000 0.140 0.000 0.988 285 D CB 1.365 42.220 40.800 0.091 0.000 1.314 285 D HN 0.148 nan 8.370 nan 0.000 0.564 286 L N 2.691 124.036 121.223 0.203 0.000 2.653 286 L HA 0.109 4.447 4.340 -0.003 0.000 0.231 286 L C 2.257 179.286 176.870 0.265 0.000 1.153 286 L CA 0.449 55.454 54.840 0.275 0.000 0.933 286 L CB -0.735 41.589 42.059 0.442 0.000 1.175 286 L HN 0.424 nan 8.230 nan 0.000 0.473 287 S N -1.402 114.399 115.700 0.169 0.000 2.440 287 S HA -0.188 4.280 4.470 -0.003 0.000 0.238 287 S C 2.028 176.698 174.600 0.118 0.000 1.010 287 S CA 1.264 59.533 58.200 0.115 0.000 0.972 287 S CB -0.524 62.722 63.200 0.077 0.000 0.774 287 S HN 0.556 nan 8.310 nan 0.000 0.501 288 S N -0.842 114.944 115.700 0.143 0.000 2.461 288 S HA 0.025 4.494 4.470 -0.003 0.000 0.228 288 S C 0.368 175.098 174.600 0.215 0.000 1.005 288 S CA -0.208 58.075 58.200 0.138 0.000 0.942 288 S CB -0.742 62.523 63.200 0.109 0.000 0.776 288 S HN 0.667 nan 8.310 nan 0.000 0.514 289 W N 4.614 125.931 121.300 0.027 0.000 2.598 289 W HA 0.395 5.054 4.660 -0.002 0.000 0.396 289 W C 1.038 177.545 176.519 -0.019 0.000 1.142 289 W CA -1.343 56.022 57.345 0.033 0.000 1.568 289 W CB -0.119 29.382 29.460 0.068 0.000 1.637 289 W HN 0.166 nan 8.180 nan 0.000 0.417 290 V N 2.240 122.290 119.914 0.226 0.000 3.174 290 V HA 0.223 4.341 4.120 -0.003 0.000 0.254 290 V C 0.465 176.539 176.094 -0.033 0.000 1.120 290 V CA 0.803 63.119 62.300 0.027 0.000 1.114 290 V CB -0.326 31.519 31.823 0.036 0.000 0.756 290 V HN 0.224 nan 8.190 nan 0.000 0.467 291 T N 2.162 116.775 114.554 0.098 0.000 2.906 291 T HA 0.773 5.121 4.350 -0.003 0.000 0.302 291 T C -0.319 174.508 174.700 0.212 0.000 1.002 291 T CA 0.407 62.546 62.100 0.065 0.000 0.988 291 T CB 1.324 70.213 68.868 0.036 0.000 0.972 291 T HN 0.571 nan 8.240 nan 0.000 0.447 292 A N 4.164 126.951 122.820 -0.055 0.000 2.654 292 A HA 0.669 4.988 4.320 -0.003 0.000 0.345 292 A C -0.012 177.738 177.584 0.276 0.000 1.368 292 A CA -0.841 51.164 52.037 -0.053 0.000 0.895 292 A CB -0.554 17.898 19.000 -0.914 0.000 1.143 292 A HN 0.798 nan 8.150 nan 0.000 0.490 293 F N 0.983 121.221 119.950 0.479 0.000 2.418 293 F HA 0.654 5.180 4.527 -0.002 0.000 0.341 293 F C 0.012 176.093 175.800 0.469 0.000 1.120 293 F CA -1.259 57.030 58.000 0.481 0.000 1.232 293 F CB 0.726 40.072 39.000 0.578 0.000 1.175 293 F HN 0.347 nan 8.300 nan 0.000 0.569 294 N N 1.751 120.755 118.700 0.508 0.000 2.549 294 N HA 0.603 5.341 4.740 -0.003 0.000 0.281 294 N C -0.902 174.777 175.510 0.281 0.000 1.084 294 N CA -0.242 53.014 53.050 0.344 0.000 0.862 294 N CB 1.493 40.039 38.487 0.098 0.000 1.333 294 N HN 1.204 nan 8.380 nan 0.000 0.523 295 G N 0.608 109.601 108.800 0.320 0.000 2.623 295 G HA2 0.707 4.665 3.960 -0.003 0.000 0.290 295 G HA3 0.707 4.665 3.960 -0.003 0.000 0.290 295 G C -0.300 174.730 174.900 0.217 0.000 1.437 295 G CA 0.072 45.321 45.100 0.248 0.000 0.798 295 G HN 1.075 nan 8.290 nan 0.000 0.488 296 A N -0.751 122.167 122.820 0.163 0.000 3.608 296 A HA 0.054 4.373 4.320 -0.003 0.000 0.226 296 A C 0.375 178.062 177.584 0.172 0.000 1.035 296 A CA 2.129 54.249 52.037 0.138 0.000 1.737 296 A CB -2.012 17.071 19.000 0.137 0.000 0.870 296 A HN 2.129 nan 8.150 nan 0.000 0.781 297 E N -1.256 119.063 120.200 0.197 0.000 2.447 297 E HA 0.637 4.985 4.350 -0.003 0.000 0.279 297 E C -3.221 173.486 176.600 0.178 0.000 1.053 297 E CA -2.052 54.470 56.400 0.203 0.000 0.840 297 E CB 0.413 30.264 29.700 0.251 0.000 1.409 297 E HN 0.042 nan 8.360 nan 0.000 0.461 298 P HA 0.048 nan 4.420 nan 0.000 0.262 298 P C -0.773 176.583 177.300 0.094 0.000 1.182 298 P CA -0.151 63.021 63.100 0.121 0.000 0.761 298 P CB 0.481 32.252 31.700 0.119 0.000 0.795 299 V N 5.740 125.677 119.914 0.038 0.000 2.432 299 V HA 0.281 4.400 4.120 -0.003 0.000 0.275 299 V C 0.727 176.777 176.094 -0.074 0.000 1.043 299 V CA -0.272 62.006 62.300 -0.038 0.000 0.925 299 V CB 0.630 32.382 31.823 -0.118 0.000 0.985 299 V HN 0.461 nan 8.190 nan 0.000 0.466 300 R N 2.936 123.380 120.500 -0.092 0.000 2.387 300 R HA 0.355 4.693 4.340 -0.003 0.000 0.314 300 R C 0.726 176.928 176.300 -0.164 0.000 0.958 300 R CA -0.693 55.356 56.100 -0.084 0.000 0.846 300 R CB 1.895 32.172 30.300 -0.037 0.000 1.147 300 R HN 0.711 nan 8.270 nan 0.000 0.447 301 E N 2.737 122.868 120.200 -0.116 0.000 2.097 301 E HA -0.264 4.084 4.350 -0.003 0.000 0.196 301 E C 1.044 177.584 176.600 -0.099 0.000 1.000 301 E CA 1.831 58.183 56.400 -0.080 0.000 0.804 301 E CB 0.165 29.881 29.700 0.026 0.000 0.740 301 E HN 0.655 nan 8.360 nan 0.000 0.454 302 E N -0.310 119.813 120.200 -0.128 0.000 2.085 302 E HA -0.103 4.246 4.350 -0.003 0.000 0.194 302 E C 0.512 176.891 176.600 -0.368 0.000 0.994 302 E CA 1.187 57.426 56.400 -0.269 0.000 0.801 302 E CB -0.127 29.401 29.700 -0.287 0.000 0.743 302 E HN 0.291 nan 8.360 nan 0.000 0.453 306 H N -0.656 118.550 119.070 0.226 0.000 2.319 306 H HA -0.072 4.482 4.556 -0.002 0.000 0.299 306 H C 1.976 177.456 175.328 0.253 0.000 1.092 306 H CA 1.566 57.728 56.048 0.191 0.000 1.302 306 H CB 0.023 29.881 29.762 0.160 0.000 1.373 306 H HN 0.072 nan 8.280 nan 0.000 0.497 307 F N 0.708 120.886 119.950 0.380 0.000 2.146 307 F HA -0.255 4.271 4.527 -0.003 0.000 0.298 307 F C 2.481 178.509 175.800 0.379 0.000 1.096 307 F CA 1.049 59.285 58.000 0.393 0.000 1.275 307 F CB -0.443 38.816 39.000 0.431 0.000 1.008 307 F HN 0.088 nan 8.300 nan 0.000 0.480 308 Y N 1.343 121.964 120.300 0.535 0.000 2.114 308 Y HA -0.318 4.231 4.550 -0.002 0.000 0.282 308 Y C 2.435 178.473 175.900 0.230 0.000 1.165 308 Y CA 2.407 60.792 58.100 0.476 0.000 1.148 308 Y CB -0.984 37.779 38.460 0.505 0.000 0.972 308 Y HN 0.189 nan 8.280 nan 0.000 0.504 309 Q N -0.372 119.399 119.800 -0.049 0.000 2.230 309 Q HA 0.002 4.340 4.340 -0.003 0.000 0.202 309 Q C 2.313 178.151 176.000 -0.268 0.000 0.963 309 Q CA 1.228 56.886 55.803 -0.243 0.000 0.866 309 Q CB -0.310 28.383 28.738 -0.074 0.000 0.931 309 Q HN 0.594 nan 8.270 nan 0.000 0.452 310 A N -1.086 121.548 122.820 -0.309 0.000 2.066 310 A HA -0.044 4.274 4.320 -0.003 0.000 0.218 310 A C 0.858 177.875 177.584 -0.946 0.000 1.157 310 A CA 0.905 52.553 52.037 -0.649 0.000 0.670 310 A CB -0.023 18.493 19.000 -0.806 0.000 0.804 310 A HN 0.403 nan 8.150 nan 0.000 0.453 311 F N -0.970 118.832 119.950 -0.247 0.000 2.838 311 F HA 0.163 4.688 4.527 -0.003 0.000 0.329 311 F C 1.725 177.587 175.800 0.103 0.000 1.116 311 F CA 0.006 57.968 58.000 -0.064 0.000 1.155 311 F CB 0.352 39.109 39.000 -0.406 0.000 1.106 311 F HN 0.211 nan 8.300 nan 0.000 0.538 312 K N 0.834 121.244 120.400 0.017 0.000 2.209 312 K HA -0.123 4.196 4.320 -0.003 0.000 0.204 312 K C 0.842 177.417 176.600 -0.041 0.000 1.048 312 K CA 1.767 58.027 56.287 -0.046 0.000 0.940 312 K CB -0.394 31.788 32.500 -0.530 0.000 0.729 312 K HN 0.315 nan 8.250 nan 0.000 0.451 313 E N 0.060 120.168 120.200 -0.154 0.000 2.511 313 E HA -0.046 4.303 4.350 -0.003 0.000 0.196 313 E C -0.059 176.174 176.600 -0.611 0.000 1.066 313 E CA 0.427 56.581 56.400 -0.411 0.000 0.871 313 E CB -0.022 29.335 29.700 -0.572 0.000 0.863 313 E HN 0.413 nan 8.360 nan 0.000 0.520 314 F N -0.479 119.500 119.950 0.048 0.000 2.805 314 F HA 0.333 4.859 4.527 -0.002 0.000 0.317 314 F C 1.275 177.148 175.800 0.122 0.000 1.146 314 F CA -0.119 57.933 58.000 0.086 0.000 1.265 314 F CB 1.334 40.411 39.000 0.128 0.000 0.992 314 F HN 0.001 nan 8.300 nan 0.000 0.511 315 G N 0.336 109.260 108.800 0.208 0.000 2.175 315 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.244 315 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.244 315 G C 0.115 175.145 174.900 0.217 0.000 0.982 315 G CA -0.457 44.748 45.100 0.174 0.000 0.641 315 G HN 0.266 nan 8.290 nan 0.000 0.527 316 F N 2.871 122.921 119.950 0.166 0.000 2.456 316 F HA 0.670 5.196 4.527 -0.002 0.000 0.358 316 F C 0.873 176.772 175.800 0.165 0.000 1.095 316 F CA -0.542 57.542 58.000 0.141 0.000 1.216 316 F CB 0.537 39.636 39.000 0.166 0.000 1.125 316 F HN 0.079 nan 8.300 nan 0.000 0.549 317 R N 5.509 125.542 120.500 -0.779 0.000 2.393 317 R HA 0.189 4.528 4.340 -0.003 0.000 0.310 317 R C 1.069 176.880 176.300 -0.814 0.000 0.968 317 R CA -0.839 54.959 56.100 -0.503 0.000 0.867 317 R CB 1.735 31.833 30.300 -0.337 0.000 1.124 317 R HN 0.735 nan 8.270 nan 0.000 0.450 318 K N 1.780 121.911 120.400 -0.449 0.000 2.209 318 K HA -0.187 4.132 4.320 -0.003 0.000 0.204 318 K C 0.664 177.121 176.600 -0.238 0.000 1.048 318 K CA 1.534 57.613 56.287 -0.347 0.000 0.940 318 K CB 0.331 32.426 32.500 -0.676 0.000 0.729 318 K HN 0.471 nan 8.250 nan 0.000 0.451 319 E N 0.099 120.124 120.200 -0.292 0.000 2.171 319 E HA -0.198 4.151 4.350 -0.003 0.000 0.197 319 E C 1.657 178.146 176.600 -0.184 0.000 0.997 319 E CA 1.386 57.665 56.400 -0.202 0.000 0.810 319 E CB -0.121 29.467 29.700 -0.187 0.000 0.738 319 E HN 0.384 nan 8.360 nan 0.000 0.467 320 A N 0.231 122.827 122.820 -0.375 0.000 2.014 320 A HA -0.045 4.274 4.320 -0.003 0.000 0.218 320 A C 0.383 177.840 177.584 -0.211 0.000 1.163 320 A CA 0.156 51.956 52.037 -0.396 0.000 0.652 320 A CB -0.367 18.177 19.000 -0.759 0.000 0.808 320 A HN 0.137 nan 8.150 nan 0.000 0.449 321 F N -0.580 119.312 119.950 -0.096 0.000 2.590 321 F HA 0.180 4.706 4.527 -0.003 0.000 0.389 321 F C 0.048 175.906 175.800 0.097 0.000 1.049 321 F CA 0.588 58.587 58.000 -0.002 0.000 1.199 321 F CB -0.269 38.771 39.000 0.067 0.000 1.058 321 F HN 0.279 nan 8.300 nan 0.000 0.556 322 Y N 6.233 126.641 120.300 0.180 0.000 2.646 322 Y HA 0.424 4.972 4.550 -0.003 0.000 0.334 322 Y C -2.642 173.298 175.900 0.066 0.000 1.004 322 Y CA -3.167 54.967 58.100 0.058 0.000 1.301 322 Y CB 0.762 39.198 38.460 -0.040 0.000 1.093 322 Y HN 0.370 nan 8.280 nan 0.000 0.530 323 P HA 0.266 nan 4.420 nan 0.000 0.271 323 P C -1.073 176.053 177.300 -0.290 0.000 1.218 323 P CA 0.154 63.120 63.100 -0.225 0.000 0.780 323 P CB 0.580 32.087 31.700 -0.322 0.000 0.901 324 C N 1.557 120.834 119.300 -0.038 0.000 3.285 324 C HA 0.759 5.217 4.460 -0.003 0.000 0.325 324 C C -1.674 173.409 174.990 0.154 0.000 1.304 324 C CA -1.030 58.014 59.018 0.043 0.000 1.319 324 C CB 0.576 28.447 27.740 0.219 0.000 1.640 324 C HN 0.639 nan 8.230 nan 0.000 0.477 325 Y N 0.992 121.306 120.300 0.023 0.000 2.477 325 Y HA 0.851 5.399 4.550 -0.002 0.000 0.347 325 Y C -0.063 175.867 175.900 0.050 0.000 0.981 325 Y CA 0.825 58.943 58.100 0.029 0.000 1.033 325 Y CB 1.958 40.414 38.460 -0.006 0.000 1.245 325 Y HN 1.647 nan 8.280 nan 0.000 0.455 326 G N 4.015 112.341 108.800 -0.790 0.000 2.430 326 G HA2 0.540 4.498 3.960 -0.003 0.000 0.300 326 G HA3 0.540 4.498 3.960 -0.003 0.000 0.300 326 G C -2.332 172.242 174.900 -0.544 0.000 1.330 326 G CA -0.485 44.220 45.100 -0.658 0.000 0.813 326 G HN 1.289 nan 8.290 nan 0.000 0.487 327 L N -3.543 117.502 121.223 -0.297 0.000 2.622 327 L HA 0.816 5.154 4.340 -0.003 0.000 0.258 327 L C 1.114 177.948 176.870 -0.061 0.000 0.996 327 L CA -0.420 54.328 54.840 -0.152 0.000 0.858 327 L CB 1.214 43.195 42.059 -0.129 0.000 1.449 327 L HN 1.246 nan 8.230 nan 0.000 0.411 328 A N 0.318 123.139 122.820 0.001 0.000 1.948 328 A HA -0.155 4.163 4.320 -0.003 0.000 0.220 328 A C 1.689 179.299 177.584 0.043 0.000 1.177 328 A CA 2.224 54.282 52.037 0.035 0.000 0.636 328 A CB -0.757 18.291 19.000 0.081 0.000 0.815 328 A HN 0.965 nan 8.150 nan 0.000 0.449 329 E N -0.326 119.912 120.200 0.064 0.000 2.268 329 E HA 0.076 4.425 4.350 -0.003 0.000 0.195 329 E C 1.408 178.051 176.600 0.071 0.000 0.995 329 E CA 0.954 57.415 56.400 0.103 0.000 0.836 329 E CB -0.201 29.448 29.700 -0.085 0.000 0.763 329 E HN 0.570 nan 8.360 nan 0.000 0.491 330 A N -0.145 122.679 122.820 0.006 0.000 2.684 330 A HA 0.291 4.609 4.320 -0.003 0.000 0.288 330 A C 0.729 178.307 177.584 -0.010 0.000 1.337 330 A CA 0.417 52.456 52.037 0.004 0.000 0.946 330 A CB -0.464 18.531 19.000 -0.008 0.000 1.093 330 A HN 0.123 nan 8.150 nan 0.000 0.543 331 T N -1.699 112.848 114.554 -0.011 0.000 12.971 331 T HA -0.337 4.011 4.350 -0.003 0.000 0.419 331 T C 0.816 175.505 174.700 -0.019 0.000 1.442 331 T CA 2.333 64.421 62.100 -0.020 0.000 2.370 331 T CB -1.144 67.710 68.868 -0.024 0.000 2.822 331 T HN 1.128 nan 8.240 nan 0.000 0.691 332 L N -2.070 119.129 121.223 -0.042 0.000 2.266 332 L HA 0.631 4.970 4.340 -0.003 0.000 0.126 332 L C -1.249 175.574 176.870 -0.079 0.000 1.492 332 L CA -0.021 54.777 54.840 -0.070 0.000 1.007 332 L CB -0.311 41.694 42.059 -0.089 0.000 1.974 332 L HN 0.405 nan 8.230 nan 0.000 0.473 333 L N 0.793 121.985 121.223 -0.051 0.000 2.313 333 L HA 0.433 4.771 4.340 -0.003 0.000 0.282 333 L C 0.209 177.100 176.870 0.036 0.000 1.092 333 L CA 0.485 55.325 54.840 -0.000 0.000 0.831 333 L CB 1.314 43.399 42.059 0.043 0.000 1.159 333 L HN 0.256 nan 8.230 nan 0.000 0.442 334 V N 2.098 122.047 119.914 0.058 0.000 2.911 334 V HA 0.239 4.357 4.120 -0.003 0.000 0.237 334 V C 0.665 176.870 176.094 0.186 0.000 1.156 334 V CA 1.025 63.403 62.300 0.131 0.000 1.180 334 V CB 0.571 32.502 31.823 0.180 0.000 0.932 334 V HN 0.883 nan 8.190 nan 0.000 0.483 335 T N -1.422 113.264 114.554 0.220 0.000 2.906 335 T HA 0.817 5.165 4.350 -0.003 0.000 0.295 335 T C -0.384 174.378 174.700 0.104 0.000 1.075 335 T CA -0.165 62.024 62.100 0.149 0.000 1.005 335 T CB 2.352 71.284 68.868 0.106 0.000 1.136 335 T HN 0.683 nan 8.240 nan 0.000 0.498 336 G N -0.533 108.286 108.800 0.031 0.000 2.519 336 G HA2 0.621 4.579 3.960 -0.003 0.000 0.292 336 G HA3 0.621 4.579 3.960 -0.003 0.000 0.292 336 G C -0.281 174.536 174.900 -0.139 0.000 1.507 336 G CA -0.244 44.792 45.100 -0.107 0.000 0.806 336 G HN 0.999 nan 8.290 nan 0.000 0.523 337 G N -0.994 107.545 108.800 -0.435 0.000 2.574 337 G HA2 0.562 4.521 3.960 -0.003 0.000 0.248 337 G HA3 0.562 4.521 3.960 -0.003 0.000 0.248 337 G C -0.281 174.662 174.900 0.072 0.000 1.422 337 G CA -0.141 44.852 45.100 -0.178 0.000 1.051 337 G HN 0.762 nan 8.290 nan 0.000 0.560 338 T N 2.487 117.061 114.554 0.034 0.000 2.744 338 T HA 0.474 4.822 4.350 -0.003 0.000 0.291 338 T C -2.417 172.264 174.700 -0.032 0.000 0.957 338 T CA -0.651 61.436 62.100 -0.021 0.000 1.002 338 T CB 1.612 70.469 68.868 -0.019 0.000 0.919 338 T HN 0.130 nan 8.240 nan 0.000 0.468 339 P HA 0.213 nan 4.420 nan 0.000 0.265 339 P C 1.141 178.362 177.300 -0.131 0.000 1.193 339 P CA 0.807 63.764 63.100 -0.238 0.000 0.765 339 P CB 0.348 31.746 31.700 -0.504 0.000 0.823 340 G N 1.461 110.219 108.800 -0.071 0.000 2.267 340 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.257 340 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.257 340 G C 0.629 175.496 174.900 -0.056 0.000 0.998 340 G CA 0.189 45.250 45.100 -0.066 0.000 0.620 340 G HN 0.621 nan 8.290 nan 0.000 0.529 341 S N 0.543 116.221 115.700 -0.037 0.000 2.593 341 S HA 0.553 5.021 4.470 -0.003 0.000 0.269 341 S C 0.769 175.333 174.600 -0.060 0.000 1.334 341 S CA 0.250 58.423 58.200 -0.044 0.000 1.015 341 S CB 1.093 64.275 63.200 -0.031 0.000 0.912 341 S HN 0.551 nan 8.310 nan 0.000 0.541 342 S N 2.440 118.072 115.700 -0.114 0.000 2.505 342 S HA 0.242 4.711 4.470 -0.003 0.000 0.276 342 S C -0.296 174.188 174.600 -0.194 0.000 1.274 342 S CA -0.514 57.554 58.200 -0.220 0.000 1.053 342 S CB -0.155 62.879 63.200 -0.276 0.000 0.919 342 S HN 0.558 nan 8.310 nan 0.000 0.490 343 Y N 1.460 121.717 120.300 -0.072 0.000 2.457 343 Y HA 0.484 5.032 4.550 -0.003 0.000 0.341 343 Y C 0.022 175.880 175.900 -0.069 0.000 1.240 343 Y CA -0.870 57.171 58.100 -0.099 0.000 1.437 343 Y CB 0.200 38.584 38.460 -0.127 0.000 1.328 343 Y HN 0.321 nan 8.280 nan 0.000 0.588 344 K N 1.493 121.976 120.400 0.139 0.000 2.098 344 K HA 0.569 4.887 4.320 -0.003 0.000 0.258 344 K C -0.215 176.541 176.600 0.259 0.000 0.973 344 K CA -0.506 55.857 56.287 0.126 0.000 0.898 344 K CB 1.521 34.101 32.500 0.133 0.000 1.057 344 K HN 0.889 nan 8.250 nan 0.000 0.447 345 T N -1.329 113.350 114.554 0.209 0.000 2.916 345 T HA 0.733 5.082 4.350 -0.003 0.000 0.292 345 T C -0.637 174.150 174.700 0.144 0.000 1.064 345 T CA -1.015 61.226 62.100 0.235 0.000 1.011 345 T CB 0.705 69.665 68.868 0.155 0.000 1.152 345 T HN 0.302 nan 8.240 nan 0.000 0.510 346 L N 0.658 121.927 121.223 0.075 0.000 2.388 346 L HA 0.604 4.943 4.340 -0.003 0.000 0.264 346 L C -0.373 176.449 176.870 -0.080 0.000 0.998 346 L CA -0.968 53.818 54.840 -0.090 0.000 0.817 346 L CB 2.857 44.744 42.059 -0.287 0.000 1.338 346 L HN 0.789 nan 8.230 nan 0.000 0.414 347 T N 3.029 117.527 114.554 -0.093 0.000 2.758 347 T HA 0.579 4.928 4.350 -0.003 0.000 0.285 347 T C -0.450 174.121 174.700 -0.215 0.000 0.981 347 T CA -0.415 61.589 62.100 -0.160 0.000 0.965 347 T CB 0.984 69.780 68.868 -0.120 0.000 0.927 347 T HN 0.061 nan 8.240 nan 0.000 0.448 348 L N 2.804 123.714 121.223 -0.522 0.000 2.334 348 L HA 0.725 5.064 4.340 -0.003 0.000 0.275 348 L C 0.741 177.235 176.870 -0.626 0.000 1.036 348 L CA -0.602 53.832 54.840 -0.676 0.000 0.807 348 L CB 0.870 42.334 42.059 -0.991 0.000 1.231 348 L HN 0.751 nan 8.230 nan 0.000 0.438 349 A N 2.170 124.663 122.820 -0.545 0.000 2.346 349 A HA 0.201 4.520 4.320 -0.003 0.000 0.252 349 A C 1.303 178.776 177.584 -0.184 0.000 1.089 349 A CA -0.074 51.695 52.037 -0.445 0.000 0.797 349 A CB 0.132 18.613 19.000 -0.865 0.000 1.047 349 A HN 0.832 nan 8.150 nan 0.000 0.494 350 K N -0.187 120.193 120.400 -0.033 0.000 2.097 350 K HA -0.092 4.227 4.320 -0.003 0.000 0.206 350 K C -0.212 176.465 176.600 0.128 0.000 1.049 350 K CA 1.096 57.467 56.287 0.141 0.000 0.933 350 K CB 0.025 32.587 32.500 0.103 0.000 0.717 350 K HN 0.719 nan 8.250 nan 0.000 0.442 351 E N 1.895 122.121 120.200 0.044 0.000 2.174 351 E HA 0.133 4.482 4.350 -0.003 0.000 0.282 351 E C -0.272 176.310 176.600 -0.030 0.000 0.992 351 E CA -0.215 56.205 56.400 0.033 0.000 0.803 351 E CB 1.540 31.255 29.700 0.025 0.000 1.090 351 E HN 0.139 nan 8.360 nan 0.000 0.396 352 Q N 1.341 121.096 119.800 -0.075 0.000 2.195 352 Q HA 0.432 4.770 4.340 -0.003 0.000 0.250 352 Q C -0.169 175.689 176.000 -0.236 0.000 0.988 352 Q CA -0.773 54.903 55.803 -0.212 0.000 0.911 352 Q CB 0.759 29.466 28.738 -0.051 0.000 1.258 352 Q HN 0.325 nan 8.270 nan 0.000 0.475 353 F N 0.868 120.795 119.950 -0.038 0.000 2.389 353 F HA 0.059 4.584 4.527 -0.002 0.000 0.337 353 F C 1.634 177.385 175.800 -0.083 0.000 1.112 353 F CA -0.351 57.594 58.000 -0.092 0.000 1.192 353 F CB 0.448 39.364 39.000 -0.139 0.000 1.185 353 F HN 0.478 nan 8.300 nan 0.000 0.552 354 Q N 1.458 121.311 119.800 0.089 0.000 2.224 354 Q HA -0.160 4.178 4.340 -0.003 0.000 0.203 354 Q C 1.236 177.050 176.000 -0.309 0.000 0.970 354 Q CA 1.723 57.490 55.803 -0.060 0.000 0.865 354 Q CB -0.341 28.372 28.738 -0.042 0.000 0.922 354 Q HN 0.648 nan 8.270 nan 0.000 0.445 355 D N -1.445 118.819 120.400 -0.227 0.000 2.323 355 D HA -0.117 4.521 4.640 -0.003 0.000 0.239 355 D C -0.398 175.716 176.300 -0.309 0.000 1.129 355 D CA 0.198 53.995 54.000 -0.338 0.000 0.865 355 D CB -0.402 40.292 40.800 -0.175 0.000 0.913 355 D HN 0.389 nan 8.370 nan 0.000 0.517 356 H N -1.271 117.837 119.070 0.064 0.000 3.179 356 H HA -0.190 4.365 4.556 -0.002 0.000 0.250 356 H C -0.035 175.316 175.328 0.040 0.000 1.142 356 H CA 0.964 57.045 56.048 0.055 0.000 1.165 356 H CB -2.211 27.579 29.762 0.046 0.000 1.253 356 H HN 0.416 nan 8.280 nan 0.000 0.325 357 R N 0.439 121.015 120.500 0.127 0.000 2.694 357 R HA 0.376 4.715 4.340 -0.003 0.000 0.268 357 R C 0.452 176.819 176.300 0.112 0.000 1.061 357 R CA -0.363 55.790 56.100 0.088 0.000 1.133 357 R CB 0.980 31.283 30.300 0.006 0.000 1.020 357 R HN -0.093 nan 8.270 nan 0.000 0.475 358 V N 2.788 122.616 119.914 -0.144 0.000 2.461 358 V HA 0.017 4.135 4.120 -0.003 0.000 0.275 358 V C -0.044 175.787 176.094 -0.437 0.000 1.047 358 V CA -0.260 61.722 62.300 -0.531 0.000 0.955 358 V CB 0.798 31.881 31.823 -1.234 0.000 0.988 358 V HN 0.566 nan 8.190 nan 0.000 0.471 359 H N 5.622 124.316 119.070 -0.627 0.000 2.741 359 H HA 0.461 5.016 4.556 -0.002 0.000 0.282 359 H C -0.683 174.307 175.328 -0.563 0.000 1.122 359 H CA -1.227 54.481 56.048 -0.567 0.000 1.293 359 H CB 0.056 29.215 29.762 -1.005 0.000 1.415 359 H HN 0.389 nan 8.280 nan 0.000 0.472 360 F N 2.568 122.441 119.950 -0.128 0.000 2.370 360 F HA 0.585 5.110 4.527 -0.003 0.000 0.319 360 F C 0.745 176.346 175.800 -0.331 0.000 1.129 360 F CA 0.093 57.938 58.000 -0.259 0.000 1.109 360 F CB 0.994 39.893 39.000 -0.169 0.000 1.262 360 F HN 0.622 nan 8.300 nan 0.000 0.534 361 A N 0.805 123.575 122.820 -0.083 0.000 2.566 361 A HA 0.568 4.887 4.320 -0.003 0.000 0.292 361 A C -1.518 176.017 177.584 -0.081 0.000 1.112 361 A CA -0.922 51.030 52.037 -0.141 0.000 0.707 361 A CB 0.877 19.739 19.000 -0.230 0.000 1.302 361 A HN 0.653 nan 8.150 nan 0.000 0.409 362 D N 1.369 121.728 120.400 -0.068 0.000 2.362 362 D HA 0.336 4.974 4.640 -0.003 0.000 0.242 362 D C -0.064 176.201 176.300 -0.057 0.000 1.132 362 D CA 0.466 54.434 54.000 -0.054 0.000 0.907 362 D CB 0.585 41.363 40.800 -0.037 0.000 1.195 362 D HN 0.449 nan 8.370 nan 0.000 0.429 366 P HA 0.332 nan 4.420 nan 0.000 0.275 366 P C 0.772 178.080 177.300 0.013 0.000 1.310 366 P CA 0.434 63.534 63.100 -0.001 0.000 0.904 366 P CB 0.099 31.800 31.700 0.001 0.000 1.381 367 G N 0.362 109.171 108.800 0.015 0.000 3.453 367 G HA2 0.120 4.079 3.960 -0.003 0.000 0.263 367 G HA3 0.120 4.079 3.960 -0.003 0.000 0.263 367 G C 0.497 175.450 174.900 0.088 0.000 1.060 367 G CA 0.083 45.212 45.100 0.050 0.000 0.793 367 G HN 0.368 nan 8.290 nan 0.000 0.532 368 S N 0.274 115.993 115.700 0.033 0.000 2.600 368 S HA 0.624 5.093 4.470 -0.003 0.000 0.265 368 S C -0.308 174.345 174.600 0.088 0.000 1.325 368 S CA -0.351 57.843 58.200 -0.011 0.000 1.002 368 S CB 0.768 63.910 63.200 -0.096 0.000 0.921 368 S HN 0.750 nan 8.310 nan 0.000 0.554 369 Y N -2.333 117.877 120.300 -0.151 0.000 2.597 369 Y HA 0.737 5.285 4.550 -0.003 0.000 0.340 369 Y C -1.179 174.654 175.900 -0.112 0.000 1.097 369 Y CA -1.449 56.564 58.100 -0.146 0.000 1.037 369 Y CB 1.044 39.338 38.460 -0.276 0.000 1.305 369 Y HN 0.640 nan 8.280 nan 0.000 0.463 370 K N 2.999 123.414 120.400 0.024 0.000 2.182 370 K HA 0.664 4.983 4.320 -0.003 0.000 0.262 370 K C -1.354 175.290 176.600 0.073 0.000 0.957 370 K CA -0.681 55.601 56.287 -0.009 0.000 0.842 370 K CB 2.103 34.619 32.500 0.026 0.000 1.099 370 K HN 0.643 nan 8.250 nan 0.000 0.438 371 L N 2.690 123.962 121.223 0.081 0.000 2.329 371 L HA 0.443 4.782 4.340 -0.003 0.000 0.279 371 L C -0.402 176.621 176.870 0.255 0.000 1.014 371 L CA -1.321 53.634 54.840 0.191 0.000 0.814 371 L CB 1.842 44.060 42.059 0.265 0.000 1.257 371 L HN 0.296 nan 8.230 nan 0.000 0.424 372 V N 1.530 121.528 119.914 0.140 0.000 2.567 372 V HA 0.180 4.298 4.120 -0.003 0.000 0.289 372 V C 0.539 176.537 176.094 -0.161 0.000 1.049 372 V CA -0.353 61.969 62.300 0.036 0.000 0.969 372 V CB 1.643 33.368 31.823 -0.163 0.000 0.995 372 V HN 0.840 nan 8.190 nan 0.000 0.471 373 S N 2.836 118.315 115.700 -0.369 0.000 2.549 373 S HA 0.094 4.562 4.470 -0.003 0.000 0.283 373 S C 1.037 175.340 174.600 -0.496 0.000 1.320 373 S CA -0.250 57.413 58.200 -0.896 0.000 1.058 373 S CB 0.803 63.624 63.200 -0.632 0.000 0.882 373 S HN 0.790 nan 8.310 nan 0.000 0.498 374 S N 3.220 118.635 115.700 -0.476 0.000 2.577 374 S HA 0.477 4.945 4.470 -0.003 0.000 0.219 374 S C 0.732 175.183 174.600 -0.249 0.000 0.962 374 S CA 0.176 58.212 58.200 -0.274 0.000 0.921 374 S CB -0.441 62.669 63.200 -0.149 0.000 0.789 374 S HN 1.352 nan 8.310 nan 0.000 0.497 375 G N 2.003 110.626 108.800 -0.296 0.000 2.549 375 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.404 375 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.404 375 G C -1.182 173.636 174.900 -0.137 0.000 1.292 375 G CA -1.050 43.917 45.100 -0.222 0.000 0.935 375 G HN 0.265 nan 8.290 nan 0.000 0.512 376 N N 1.176 119.832 118.700 -0.073 0.000 2.513 376 N HA 0.472 5.211 4.740 -0.003 0.000 0.274 376 N C -2.662 172.861 175.510 0.021 0.000 1.189 376 N CA -0.918 52.119 53.050 -0.021 0.000 0.975 376 N CB 0.955 39.444 38.487 0.004 0.000 1.157 376 N HN 0.219 nan 8.380 nan 0.000 0.465 377 P HA 0.126 nan 4.420 nan 0.000 0.261 377 P C 0.372 177.728 177.300 0.094 0.000 1.203 377 P CA 0.280 63.429 63.100 0.081 0.000 0.767 377 P CB 0.442 32.197 31.700 0.090 0.000 0.785 378 I N 1.711 122.348 120.570 0.111 0.000 2.512 378 I HA -0.046 4.123 4.170 -0.003 0.000 0.247 378 I C 1.306 177.485 176.117 0.104 0.000 1.094 378 I CA 0.696 62.064 61.300 0.114 0.000 1.427 378 I CB -0.109 37.971 38.000 0.133 0.000 1.149 378 I HN 0.331 nan 8.210 nan 0.000 0.438 379 Q N 1.634 121.499 119.800 0.109 0.000 2.368 379 Q HA 0.109 4.448 4.340 -0.003 0.000 0.237 379 Q C -0.040 176.035 176.000 0.125 0.000 0.987 379 Q CA -0.260 55.605 55.803 0.104 0.000 0.896 379 Q CB 0.770 29.569 28.738 0.101 0.000 1.241 379 Q HN 0.178 nan 8.270 nan 0.000 0.485 380 E N 0.925 121.202 120.200 0.127 0.000 2.366 380 E HA 0.121 4.469 4.350 -0.003 0.000 0.266 380 E C -1.358 175.371 176.600 0.215 0.000 1.015 380 E CA -0.164 56.333 56.400 0.162 0.000 0.906 380 E CB 0.589 30.386 29.700 0.163 0.000 0.979 380 E HN 0.211 nan 8.360 nan 0.000 0.443 381 V N 6.123 126.161 119.914 0.207 0.000 2.487 381 V HA 0.337 4.456 4.120 -0.003 0.000 0.298 381 V C -0.258 175.957 176.094 0.201 0.000 1.028 381 V CA -0.700 61.729 62.300 0.215 0.000 0.860 381 V CB 1.777 33.694 31.823 0.156 0.000 0.991 381 V HN 0.642 nan 8.190 nan 0.000 0.427 382 K N 4.844 125.362 120.400 0.195 0.000 2.316 382 K HA 0.611 4.930 4.320 -0.003 0.000 0.251 382 K C -1.329 175.267 176.600 -0.007 0.000 0.934 382 K CA -0.903 55.424 56.287 0.066 0.000 0.802 382 K CB 2.648 35.111 32.500 -0.061 0.000 1.171 382 K HN 0.371 nan 8.250 nan 0.000 0.426 383 I N 4.737 125.284 120.570 -0.039 0.000 2.297 383 I HA 0.359 4.527 4.170 -0.003 0.000 0.291 383 I C 0.024 176.003 176.117 -0.229 0.000 1.033 383 I CA -0.423 60.840 61.300 -0.060 0.000 1.253 383 I CB 0.224 38.260 38.000 0.060 0.000 1.396 383 I HN 0.468 nan 8.210 nan 0.000 0.476 384 I N 4.667 124.990 120.570 -0.412 0.000 2.608 384 I HA 0.250 4.419 4.170 -0.003 0.000 0.295 384 I C 0.188 176.066 176.117 -0.399 0.000 1.049 384 I CA -0.832 60.087 61.300 -0.636 0.000 1.063 384 I CB 2.498 39.601 38.000 -1.494 0.000 1.248 384 I HN 0.418 nan 8.210 nan 0.000 0.424 385 D N 7.622 127.858 120.400 -0.273 0.000 2.401 385 D HA 0.091 4.729 4.640 -0.003 0.000 0.254 385 D C -1.780 174.479 176.300 -0.068 0.000 1.192 385 D CA -1.461 52.473 54.000 -0.111 0.000 0.885 385 D CB 1.680 42.443 40.800 -0.062 0.000 1.147 385 D HN 0.209 nan 8.370 nan 0.000 0.478 386 P HA 0.021 nan 4.420 nan 0.000 0.241 386 P C 0.324 177.690 177.300 0.111 0.000 1.191 386 P CA 0.509 63.686 63.100 0.130 0.000 0.771 386 P CB 0.705 32.481 31.700 0.127 0.000 0.929 387 D N -1.536 118.903 120.400 0.065 0.000 2.490 387 D HA -0.030 4.609 4.640 -0.003 0.000 0.244 387 D C 1.782 178.109 176.300 0.045 0.000 0.979 387 D CA 1.262 55.297 54.000 0.059 0.000 0.924 387 D CB -0.483 40.349 40.800 0.053 0.000 1.075 387 D HN 0.059 nan 8.370 nan 0.000 0.488 388 T N 0.379 114.945 114.554 0.020 0.000 3.054 388 T HA 0.014 4.363 4.350 -0.003 0.000 0.259 388 T C 0.742 175.434 174.700 -0.012 0.000 1.092 388 T CA 0.155 62.256 62.100 0.003 0.000 1.121 388 T CB 0.117 68.976 68.868 -0.015 0.000 0.912 388 T HN 0.001 nan 8.240 nan 0.000 0.489 389 L N 0.397 121.595 121.223 -0.041 0.000 4.089 389 L HA -0.112 4.227 4.340 -0.003 0.000 0.408 389 L C -0.308 176.440 176.870 -0.204 0.000 1.184 389 L CA 0.375 55.149 54.840 -0.110 0.000 0.947 389 L CB -2.623 39.466 42.059 0.050 0.000 2.066 389 L HN 0.393 nan 8.230 nan 0.000 0.851 390 I N 0.949 121.405 120.570 -0.189 0.000 2.404 390 I HA 0.399 4.567 4.170 -0.003 0.000 0.293 390 I C -1.655 174.326 176.117 -0.227 0.000 0.992 390 I CA -1.883 59.312 61.300 -0.175 0.000 1.149 390 I CB 2.062 40.000 38.000 -0.103 0.000 1.315 390 I HN -0.145 nan 8.210 nan 0.000 0.446 391 P HA 0.045 nan 4.420 nan 0.000 0.265 391 P C -0.507 176.689 177.300 -0.174 0.000 1.193 391 P CA -0.143 62.812 63.100 -0.242 0.000 0.765 391 P CB 0.332 31.909 31.700 -0.206 0.000 0.823 392 C N 2.780 121.989 119.300 -0.151 0.000 2.520 392 C HA 0.219 4.678 4.460 -0.003 0.000 0.376 392 C C 1.000 175.927 174.990 -0.106 0.000 1.268 392 C CA -0.082 58.885 59.018 -0.085 0.000 2.414 392 C CB -0.361 27.367 27.740 -0.020 0.000 2.521 392 C HN 0.576 nan 8.230 nan 0.000 0.618 393 D N -0.035 120.318 120.400 -0.079 0.000 2.361 393 D HA 0.306 4.945 4.640 -0.003 0.000 0.239 393 D C 0.003 176.310 176.300 0.010 0.000 1.200 393 D CA 0.113 54.047 54.000 -0.110 0.000 0.915 393 D CB 0.265 41.036 40.800 -0.047 0.000 1.170 393 D HN 0.237 nan 8.370 nan 0.000 0.444 394 F N 0.914 120.906 119.950 0.071 0.000 2.586 394 F HA 0.027 4.553 4.527 -0.002 0.000 0.344 394 F C 1.429 177.324 175.800 0.158 0.000 1.188 394 F CA -0.117 57.961 58.000 0.129 0.000 1.359 394 F CB -0.061 39.005 39.000 0.110 0.000 1.129 394 F HN 0.306 nan 8.300 nan 0.000 0.609 395 D N 0.588 121.275 120.400 0.478 0.000 2.772 395 D HA -0.247 4.392 4.640 -0.003 0.000 0.233 395 D C -0.206 176.130 176.300 0.060 0.000 1.143 395 D CA 0.802 54.950 54.000 0.248 0.000 0.700 395 D CB -0.967 40.033 40.800 0.333 0.000 1.076 395 D HN 0.629 nan 8.370 nan 0.000 0.430 396 Q N -0.280 119.612 119.800 0.153 0.000 2.271 396 Q HA 0.431 4.770 4.340 -0.003 0.000 0.268 396 Q C -0.890 175.220 176.000 0.183 0.000 1.021 396 Q CA -0.746 55.120 55.803 0.106 0.000 0.802 396 Q CB 1.947 30.735 28.738 0.083 0.000 1.282 396 Q HN -0.019 nan 8.270 nan 0.000 0.431 397 V N 3.200 123.218 119.914 0.173 0.000 2.508 397 V HA 0.631 4.750 4.120 -0.003 0.000 0.281 397 V C 0.695 176.849 176.094 0.100 0.000 1.041 397 V CA 0.613 63.029 62.300 0.193 0.000 1.016 397 V CB 0.688 32.607 31.823 0.161 0.000 0.984 397 V HN 0.866 nan 8.190 nan 0.000 0.478 398 G N 3.450 112.295 108.800 0.074 0.000 2.782 398 G HA2 0.490 4.448 3.960 -0.003 0.000 0.304 398 G HA3 0.490 4.448 3.960 -0.003 0.000 0.304 398 G C -1.108 173.806 174.900 0.023 0.000 1.315 398 G CA -0.601 44.504 45.100 0.007 0.000 0.791 398 G HN 0.585 nan 8.290 nan 0.000 0.519 399 E N -0.391 119.824 120.200 0.024 0.000 2.338 399 E HA 0.277 4.625 4.350 -0.003 0.000 0.272 399 E C -0.196 176.514 176.600 0.183 0.000 1.029 399 E CA -0.340 56.144 56.400 0.140 0.000 0.872 399 E CB 0.652 30.531 29.700 0.297 0.000 1.015 399 E HN 0.236 nan 8.360 nan 0.000 0.417 400 I N 5.016 125.717 120.570 0.219 0.000 2.436 400 I HA 0.047 4.215 4.170 -0.003 0.000 0.289 400 I C -0.531 175.849 176.117 0.439 0.000 1.083 400 I CA -0.077 61.357 61.300 0.223 0.000 1.372 400 I CB 0.230 38.289 38.000 0.097 0.000 1.408 400 I HN 0.378 nan 8.210 nan 0.000 0.516 401 W N 5.932 127.262 121.300 0.049 0.000 2.606 401 W HA 0.630 5.288 4.660 -0.003 0.000 0.332 401 W C -0.691 175.948 176.519 0.201 0.000 1.052 401 W CA -0.802 56.594 57.345 0.085 0.000 1.223 401 W CB 1.362 30.786 29.460 -0.061 0.000 1.383 401 W HN -0.025 nan 8.180 nan 0.000 0.524 402 V N 3.210 123.376 119.914 0.420 0.000 2.735 402 V HA 0.501 4.620 4.120 -0.003 0.000 0.310 402 V C -0.522 175.723 176.094 0.251 0.000 1.061 402 V CA -1.108 61.379 62.300 0.312 0.000 0.913 402 V CB 1.888 33.824 31.823 0.189 0.000 1.005 402 V HN 0.436 nan 8.190 nan 0.000 0.428 403 Q N 2.969 122.868 119.800 0.165 0.000 2.263 403 Q HA 0.709 5.047 4.340 -0.003 0.000 0.266 403 Q C -1.053 174.952 176.000 0.008 0.000 1.002 403 Q CA -0.051 55.734 55.803 -0.030 0.000 0.790 403 Q CB 2.364 30.917 28.738 -0.308 0.000 1.272 403 Q HN 1.110 nan 8.270 nan 0.000 0.435 404 S N 2.751 118.448 115.700 -0.006 0.000 2.663 404 S HA 0.285 4.753 4.470 -0.003 0.000 0.264 404 S C -0.292 174.310 174.600 0.002 0.000 1.112 404 S CA -0.586 57.619 58.200 0.008 0.000 0.823 404 S CB 0.226 63.442 63.200 0.027 0.000 1.111 404 S HN 0.581 nan 8.310 nan 0.000 0.476 405 N N 0.989 119.686 118.700 -0.005 0.000 2.520 405 N HA 0.094 4.833 4.740 -0.003 0.000 0.185 405 N C 1.215 176.686 175.510 -0.065 0.000 1.068 405 N CA 1.144 54.179 53.050 -0.025 0.000 0.911 405 N CB -0.446 37.987 38.487 -0.091 0.000 0.961 405 N HN 0.532 nan 8.380 nan 0.000 0.446 406 S N -0.249 115.423 115.700 -0.045 0.000 2.528 406 S HA 0.102 4.570 4.470 -0.003 0.000 0.219 406 S C 0.694 175.289 174.600 -0.007 0.000 0.985 406 S CA -0.196 57.980 58.200 -0.040 0.000 0.914 406 S CB 0.487 63.670 63.200 -0.029 0.000 0.776 406 S HN -0.014 nan 8.310 nan 0.000 0.526 407 V N 3.175 123.099 119.914 0.016 0.000 2.493 407 V HA 0.228 4.346 4.120 -0.003 0.000 0.292 407 V C 0.837 176.975 176.094 0.072 0.000 1.016 407 V CA -0.540 61.797 62.300 0.060 0.000 1.097 407 V CB -0.338 31.524 31.823 0.064 0.000 0.947 407 V HN 0.430 nan 8.190 nan 0.000 0.479 408 A N 6.515 129.409 122.820 0.124 0.000 2.325 408 A HA 0.375 4.694 4.320 -0.003 0.000 0.260 408 A C 1.190 178.632 177.584 -0.236 0.000 1.133 408 A CA -0.215 51.806 52.037 -0.027 0.000 0.801 408 A CB 0.153 19.126 19.000 -0.044 0.000 1.092 408 A HN 0.731 nan 8.150 nan 0.000 0.504 409 K N -0.340 119.836 120.400 -0.374 0.000 2.393 409 K HA 0.321 4.640 4.320 -0.003 0.000 0.193 409 K C 0.802 176.961 176.600 -0.735 0.000 1.026 409 K CA 0.939 56.972 56.287 -0.423 0.000 1.064 409 K CB -0.299 32.063 32.500 -0.231 0.000 0.833 409 K HN 1.280 nan 8.250 nan 0.000 0.521 410 G N -0.109 107.973 108.800 -1.196 0.000 2.340 410 G HA2 0.026 3.985 3.960 -0.003 0.000 0.282 410 G HA3 0.026 3.985 3.960 -0.003 0.000 0.282 410 G C -1.959 172.475 174.900 -0.778 0.000 1.312 410 G CA -1.071 43.231 45.100 -1.330 0.000 0.942 410 G HN -0.067 nan 8.290 nan 0.000 0.495 411 Y N 0.305 120.472 120.300 -0.222 0.000 2.331 411 Y HA 0.479 5.027 4.550 -0.003 0.000 0.338 411 Y C 0.660 176.544 175.900 -0.028 0.000 0.976 411 Y CA -1.319 56.749 58.100 -0.054 0.000 1.137 411 Y CB 1.283 39.761 38.460 0.030 0.000 1.172 411 Y HN 0.618 nan 8.280 nan 0.000 0.478 412 W N 6.096 127.394 121.300 -0.003 0.000 2.435 412 W HA -0.170 4.489 4.660 -0.002 0.000 0.337 412 W C 0.615 177.147 176.519 0.022 0.000 1.300 412 W CA 1.019 58.351 57.345 -0.023 0.000 1.298 412 W CB 0.345 29.788 29.460 -0.027 0.000 1.217 412 W HN 0.845 nan 8.180 nan 0.000 0.565 413 N N 3.111 121.351 118.700 -0.768 0.000 2.741 413 N HA -0.247 4.492 4.740 -0.003 0.000 0.250 413 N C -0.847 174.538 175.510 -0.209 0.000 1.115 413 N CA 1.338 54.059 53.050 -0.550 0.000 0.724 413 N CB -1.056 37.180 38.487 -0.418 0.000 1.090 413 N HN 0.683 nan 8.380 nan 0.000 0.558 414 Q N -0.931 118.786 119.800 -0.138 0.000 3.244 414 Q HA 0.232 4.571 4.340 -0.003 0.000 0.249 414 Q C -2.038 173.934 176.000 -0.046 0.000 0.951 414 Q CA -1.334 54.445 55.803 -0.040 0.000 0.740 414 Q CB 1.541 30.316 28.738 0.062 0.000 1.334 414 Q HN 0.109 nan 8.270 nan 0.000 0.448 415 P HA -0.182 nan 4.420 nan 0.000 0.217 415 P C 1.103 178.342 177.300 -0.103 0.000 1.150 415 P CA 1.113 64.150 63.100 -0.105 0.000 0.832 415 P CB 0.559 32.192 31.700 -0.112 0.000 0.787 416 E N -0.008 120.123 120.200 -0.115 0.000 2.076 416 E HA -0.172 4.177 4.350 -0.003 0.000 0.190 416 E C 1.998 178.374 176.600 -0.373 0.000 0.979 416 E CA 1.139 57.410 56.400 -0.215 0.000 0.807 416 E CB -0.764 28.847 29.700 -0.147 0.000 0.761 416 E HN -0.050 nan 8.360 nan 0.000 0.454 417 E N -0.442 119.673 120.200 -0.142 0.000 2.118 417 E HA -0.125 4.223 4.350 -0.003 0.000 0.195 417 E C 1.851 178.578 176.600 0.212 0.000 0.992 417 E CA 1.780 58.192 56.400 0.020 0.000 0.804 417 E CB -0.515 29.242 29.700 0.095 0.000 0.741 417 E HN 0.266 nan 8.360 nan 0.000 0.458 418 T N -0.150 114.518 114.554 0.190 0.000 2.746 418 T HA -0.142 4.207 4.350 -0.003 0.000 0.267 418 T C 1.835 176.603 174.700 0.114 0.000 1.039 418 T CA 1.312 63.511 62.100 0.164 0.000 1.142 418 T CB -0.242 68.583 68.868 -0.072 0.000 0.866 418 T HN 0.170 nan 8.240 nan 0.000 0.444 419 R N 0.104 120.578 120.500 -0.043 0.000 2.105 419 R HA -0.135 4.204 4.340 -0.003 0.000 0.239 419 R C 2.079 178.397 176.300 0.030 0.000 1.135 419 R CA 1.663 57.730 56.100 -0.054 0.000 0.967 419 R CB -0.238 29.982 30.300 -0.135 0.000 0.861 419 R HN 0.637 nan 8.270 nan 0.000 0.442 420 H N -1.763 117.357 119.070 0.084 0.000 2.495 420 H HA 0.063 4.617 4.556 -0.003 0.000 0.287 420 H C 1.607 176.936 175.328 0.001 0.000 1.033 420 H CA 0.615 56.693 56.048 0.050 0.000 1.307 420 H CB 0.342 30.144 29.762 0.067 0.000 1.401 420 H HN 0.349 nan 8.280 nan 0.000 0.555 421 A N -0.132 122.760 122.820 0.119 0.000 2.013 421 A HA 0.125 4.444 4.320 -0.003 0.000 0.204 421 A C 1.121 178.484 177.584 -0.368 0.000 1.262 421 A CA 0.040 51.998 52.037 -0.131 0.000 0.800 421 A CB 0.018 18.944 19.000 -0.122 0.000 0.909 421 A HN 0.231 nan 8.150 nan 0.000 0.472 422 F N -0.399 119.464 119.950 -0.145 0.000 2.695 422 F HA 0.461 4.987 4.527 -0.003 0.000 0.303 422 F C 1.320 177.035 175.800 -0.141 0.000 1.091 422 F CA 0.587 58.483 58.000 -0.173 0.000 1.300 422 F CB 0.784 39.660 39.000 -0.207 0.000 1.071 422 F HN 0.191 nan 8.300 nan 0.000 0.578 423 A N 0.630 123.449 122.820 -0.002 0.000 3.113 423 A HA 0.592 4.911 4.320 -0.003 0.000 0.307 423 A C 0.663 178.210 177.584 -0.062 0.000 1.025 423 A CA -0.339 51.695 52.037 -0.005 0.000 1.012 423 A CB -0.888 18.127 19.000 0.026 0.000 1.085 423 A HN 0.163 nan 8.150 nan 0.000 0.519 424 G N 0.589 109.263 108.800 -0.209 0.000 2.358 424 G HA2 0.431 4.390 3.960 -0.003 0.000 0.273 424 G HA3 0.431 4.390 3.960 -0.003 0.000 0.273 424 G C -0.213 174.746 174.900 0.098 0.000 1.215 424 G CA -0.205 44.622 45.100 -0.455 0.000 0.910 424 G HN 0.476 nan 8.290 nan 0.000 0.467 425 K N 3.359 123.945 120.400 0.310 0.000 2.345 425 K HA 0.424 4.742 4.320 -0.003 0.000 0.255 425 K C -0.182 176.688 176.600 0.449 0.000 0.934 425 K CA -0.858 55.670 56.287 0.401 0.000 0.801 425 K CB 1.352 33.988 32.500 0.227 0.000 1.137 425 K HN 0.396 nan 8.250 nan 0.000 0.424 426 I N 4.329 125.098 120.570 0.332 0.000 2.529 426 I HA 0.098 4.266 4.170 -0.003 0.000 0.284 426 I C 0.421 176.574 176.117 0.060 0.000 1.082 426 I CA -0.418 60.924 61.300 0.070 0.000 1.406 426 I CB 0.799 38.768 38.000 -0.051 0.000 1.405 426 I HN 0.341 nan 8.210 nan 0.000 0.548 427 K N 5.694 126.099 120.400 0.008 0.000 2.312 427 K HA 0.247 4.566 4.320 -0.003 0.000 0.287 427 K C -0.893 175.700 176.600 -0.012 0.000 1.062 427 K CA -0.398 55.897 56.287 0.012 0.000 0.934 427 K CB 0.795 33.299 32.500 0.007 0.000 1.027 427 K HN 0.439 nan 8.250 nan 0.000 0.478 428 D N 3.702 124.105 120.400 0.005 0.000 2.381 428 D HA 0.203 4.842 4.640 -0.003 0.000 0.235 428 D C -0.311 176.012 176.300 0.038 0.000 1.068 428 D CA -0.237 53.780 54.000 0.028 0.000 0.832 428 D CB 1.032 41.846 40.800 0.024 0.000 1.101 428 D HN 0.371 nan 8.370 nan 0.000 0.515 433 A N 1.782 124.684 122.820 0.137 0.000 2.296 433 A HA 0.835 5.153 4.320 -0.003 0.000 0.264 433 A C -0.130 177.504 177.584 0.083 0.000 1.097 433 A CA -0.496 51.572 52.037 0.052 0.000 0.811 433 A CB 0.230 19.210 19.000 -0.033 0.000 1.072 433 A HN 0.967 nan 8.150 nan 0.000 0.495 434 I N -0.702 119.809 120.570 -0.098 0.000 2.545 434 I HA 0.701 4.869 4.170 -0.003 0.000 0.292 434 I C -1.928 174.078 176.117 -0.184 0.000 1.040 434 I CA -0.703 60.592 61.300 -0.008 0.000 1.068 434 I CB 1.538 39.538 38.000 0.000 0.000 1.251 434 I HN 0.671 nan 8.210 nan 0.000 0.424 435 Y N 5.737 126.025 120.300 -0.020 0.000 2.499 435 Y HA 0.445 4.993 4.550 -0.003 0.000 0.347 435 Y C -0.454 175.282 175.900 -0.274 0.000 0.987 435 Y CA -0.884 57.173 58.100 -0.072 0.000 1.044 435 Y CB 2.138 40.633 38.460 0.059 0.000 1.245 435 Y HN 0.532 nan 8.280 nan 0.000 0.461 436 L N 4.010 125.180 121.223 -0.089 0.000 2.360 436 L HA 0.406 4.745 4.340 -0.003 0.000 0.276 436 L C -0.483 176.141 176.870 -0.410 0.000 1.121 436 L CA -0.215 54.436 54.840 -0.314 0.000 0.845 436 L CB 0.257 42.153 42.059 -0.271 0.000 1.143 436 L HN 0.548 nan 8.230 nan 0.000 0.452 437 R N 3.254 123.407 120.500 -0.579 0.000 2.207 437 R HA 0.234 4.572 4.340 -0.003 0.000 0.334 437 R C 1.021 177.192 176.300 -0.216 0.000 1.013 437 R CA 0.402 56.170 56.100 -0.552 0.000 0.858 437 R CB 0.758 30.712 30.300 -0.578 0.000 1.094 437 R HN 0.850 nan 8.270 nan 0.000 0.457 438 T N -0.840 113.694 114.554 -0.034 0.000 3.043 438 T HA 0.063 4.411 4.350 -0.003 0.000 0.263 438 T C 1.499 176.243 174.700 0.073 0.000 1.094 438 T CA 0.719 62.845 62.100 0.043 0.000 1.127 438 T CB 0.192 69.169 68.868 0.182 0.000 0.905 438 T HN 0.792 nan 8.240 nan 0.000 0.490 439 G N 1.119 109.971 108.800 0.087 0.000 2.195 439 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.246 439 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.246 439 G C -0.355 174.610 174.900 0.109 0.000 0.984 439 G CA 0.094 45.248 45.100 0.090 0.000 0.633 439 G HN 0.604 nan 8.290 nan 0.000 0.525 440 D N 0.311 120.795 120.400 0.140 0.000 2.193 440 D HA 0.642 5.281 4.640 -0.003 0.000 0.249 440 D C 0.566 176.927 176.300 0.102 0.000 1.034 440 D CA -0.145 53.936 54.000 0.136 0.000 0.902 440 D CB 1.613 42.534 40.800 0.201 0.000 1.182 440 D HN 0.248 nan 8.370 nan 0.000 0.436 441 L N 0.886 122.154 121.223 0.075 0.000 2.325 441 L HA 0.774 5.113 4.340 -0.003 0.000 0.278 441 L C 0.819 177.719 176.870 0.049 0.000 1.023 441 L CA -0.398 54.479 54.840 0.061 0.000 0.811 441 L CB 1.960 44.050 42.059 0.051 0.000 1.249 441 L HN 0.479 nan 8.230 nan 0.000 0.431 442 G N 1.485 110.323 108.800 0.064 0.000 2.430 442 G HA2 0.569 4.527 3.960 -0.003 0.000 0.300 442 G HA3 0.569 4.527 3.960 -0.003 0.000 0.300 442 G C -1.956 173.045 174.900 0.168 0.000 1.330 442 G CA -0.565 44.566 45.100 0.052 0.000 0.813 442 G HN 0.468 nan 8.290 nan 0.000 0.487 443 F N -1.290 118.725 119.950 0.109 0.000 2.599 443 F HA 0.847 5.373 4.527 -0.002 0.000 0.311 443 F C -1.007 174.922 175.800 0.214 0.000 1.076 443 F CA -1.556 56.532 58.000 0.147 0.000 0.937 443 F CB 1.472 40.553 39.000 0.136 0.000 1.282 443 F HN 0.427 nan 8.300 nan 0.000 0.460 444 L N 2.437 123.891 121.223 0.385 0.000 2.334 444 L HA 0.483 4.822 4.340 -0.003 0.000 0.277 444 L C -1.080 176.036 176.870 0.410 0.000 1.075 444 L CA -0.554 54.458 54.840 0.287 0.000 0.804 444 L CB 1.261 43.470 42.059 0.251 0.000 1.174 444 L HN 0.885 nan 8.230 nan 0.000 0.438 445 H N 2.162 121.336 119.070 0.173 0.000 3.181 445 H HA 0.206 4.760 4.556 -0.003 0.000 0.331 445 H C -0.370 174.958 175.328 0.000 0.000 0.988 445 H CA -0.446 55.684 56.048 0.138 0.000 1.449 445 H CB 0.951 30.913 29.762 0.333 0.000 1.749 445 H HN 0.632 nan 8.280 nan 0.000 0.501 446 E N 3.035 122.926 120.200 -0.515 0.000 2.637 446 E HA -0.297 4.052 4.350 -0.003 0.000 0.265 446 E C 0.006 176.479 176.600 -0.211 0.000 1.073 446 E CA 1.037 57.213 56.400 -0.372 0.000 0.778 446 E CB -1.403 28.142 29.700 -0.259 0.000 1.362 446 E HN 0.856 nan 8.360 nan 0.000 0.413 447 N N -0.472 118.065 118.700 -0.272 0.000 2.741 447 N HA -0.198 4.540 4.740 -0.003 0.000 0.250 447 N C -1.482 173.991 175.510 -0.062 0.000 1.115 447 N CA 1.701 54.659 53.050 -0.153 0.000 0.724 447 N CB -0.214 38.209 38.487 -0.105 0.000 1.090 447 N HN 0.493 nan 8.380 nan 0.000 0.558 448 E N 0.026 120.219 120.200 -0.011 0.000 2.199 448 E HA 0.333 4.681 4.350 -0.003 0.000 0.269 448 E C -0.510 176.056 176.600 -0.057 0.000 0.899 448 E CA -1.062 55.316 56.400 -0.038 0.000 0.772 448 E CB 1.816 31.524 29.700 0.015 0.000 1.155 448 E HN 0.199 nan 8.360 nan 0.000 0.408 449 L N 3.156 124.254 121.223 -0.208 0.000 2.290 449 L HA 0.242 4.580 4.340 -0.003 0.000 0.284 449 L C -1.404 175.150 176.870 -0.525 0.000 1.078 449 L CA -0.183 54.500 54.840 -0.261 0.000 0.815 449 L CB -0.068 41.842 42.059 -0.249 0.000 1.162 449 L HN 0.378 nan 8.230 nan 0.000 0.435 450 Y N 4.453 124.415 120.300 -0.564 0.000 2.334 450 Y HA 0.462 5.010 4.550 -0.003 0.000 0.336 450 Y C 0.008 175.604 175.900 -0.506 0.000 0.960 450 Y CA -0.857 56.864 58.100 -0.632 0.000 1.164 450 Y CB 1.564 39.357 38.460 -1.112 0.000 1.155 450 Y HN 0.283 nan 8.280 nan 0.000 0.478 451 V N 3.383 123.170 119.914 -0.211 0.000 2.488 451 V HA 0.083 4.201 4.120 -0.003 0.000 0.277 451 V C 0.798 176.905 176.094 0.022 0.000 1.046 451 V CA 0.363 62.585 62.300 -0.130 0.000 0.986 451 V CB 1.159 32.904 31.823 -0.130 0.000 0.989 451 V HN 1.016 nan 8.190 nan 0.000 0.475 452 T N 0.584 115.187 114.554 0.082 0.000 2.990 452 T HA 0.550 4.899 4.350 -0.003 0.000 0.249 452 T C 0.734 175.528 174.700 0.157 0.000 1.039 452 T CA 0.490 62.691 62.100 0.168 0.000 1.036 452 T CB 0.803 69.816 68.868 0.241 0.000 0.994 452 T HN 1.122 nan 8.240 nan 0.000 0.489 453 G N 0.635 109.511 108.800 0.125 0.000 2.452 453 G HA2 0.501 4.460 3.960 -0.003 0.000 0.224 453 G HA3 0.501 4.460 3.960 -0.003 0.000 0.224 453 G C -1.961 172.998 174.900 0.098 0.000 1.208 453 G CA -0.945 44.233 45.100 0.130 0.000 0.946 453 G HN 0.451 nan 8.290 nan 0.000 0.481 454 R N -0.623 119.925 120.500 0.080 0.000 2.604 454 R HA 0.636 4.974 4.340 -0.003 0.000 0.281 454 R C 0.814 177.144 176.300 0.050 0.000 1.020 454 R CA -0.762 55.377 56.100 0.064 0.000 0.899 454 R CB 1.516 31.843 30.300 0.045 0.000 1.205 454 R HN 0.404 nan 8.270 nan 0.000 0.450 455 I N 1.474 122.075 120.570 0.052 0.000 2.163 455 I HA -0.197 3.972 4.170 -0.003 0.000 0.243 455 I C 0.408 176.547 176.117 0.036 0.000 1.085 455 I CA 1.197 62.522 61.300 0.042 0.000 1.347 455 I CB -0.078 37.953 38.000 0.051 0.000 1.044 455 I HN 0.430 nan 8.210 nan 0.000 0.408 456 K N 1.926 122.347 120.400 0.034 0.000 2.349 456 K HA -0.001 4.318 4.320 -0.003 0.000 0.289 456 K C -0.172 176.435 176.600 0.013 0.000 1.064 456 K CA -0.032 56.270 56.287 0.026 0.000 0.947 456 K CB -0.125 32.391 32.500 0.027 0.000 1.007 456 K HN 0.022 nan 8.250 nan 0.000 0.478 457 D N 3.863 124.275 120.400 0.021 0.000 2.660 457 D HA -0.172 4.466 4.640 -0.003 0.000 0.253 457 D C 0.898 177.176 176.300 -0.036 0.000 1.256 457 D CA 0.361 54.370 54.000 0.014 0.000 0.914 457 D CB 0.514 41.343 40.800 0.048 0.000 1.137 457 D HN 0.558 nan 8.370 nan 0.000 0.542 458 L N 4.744 125.854 121.223 -0.187 0.000 2.191 458 L HA -0.176 4.163 4.340 -0.003 0.000 0.212 458 L C 2.266 179.063 176.870 -0.122 0.000 1.103 458 L CA 0.865 55.554 54.840 -0.252 0.000 0.769 458 L CB -0.000 41.637 42.059 -0.703 0.000 0.908 458 L HN 0.550 nan 8.230 nan 0.000 0.438 459 I N -0.465 120.055 120.570 -0.083 0.000 2.252 459 I HA -0.320 3.848 4.170 -0.003 0.000 0.245 459 I C 2.160 178.338 176.117 0.102 0.000 1.102 459 I CA 1.350 62.685 61.300 0.058 0.000 1.385 459 I CB -0.132 37.945 38.000 0.129 0.000 1.064 459 I HN 0.213 nan 8.210 nan 0.000 0.414 460 I N 0.283 120.896 120.570 0.072 0.000 2.676 460 I HA -0.215 3.954 4.170 -0.003 0.000 0.259 460 I C 2.062 178.224 176.117 0.075 0.000 1.194 460 I CA 0.733 62.074 61.300 0.069 0.000 1.473 460 I CB -0.107 37.922 38.000 0.048 0.000 1.096 460 I HN 0.192 nan 8.210 nan 0.000 0.443 461 I N -0.245 120.381 120.570 0.093 0.000 2.584 461 I HA -0.182 3.987 4.170 -0.003 0.000 0.255 461 I C 2.340 178.548 176.117 0.151 0.000 1.145 461 I CA 1.395 62.755 61.300 0.099 0.000 1.462 461 I CB -1.379 36.680 38.000 0.098 0.000 1.102 461 I HN 0.197 nan 8.210 nan 0.000 0.433 462 Y N 1.621 121.962 120.300 0.067 0.000 2.207 462 Y HA -0.188 4.360 4.550 -0.003 0.000 0.287 462 Y C 2.678 178.599 175.900 0.035 0.000 1.156 462 Y CA 1.373 59.564 58.100 0.151 0.000 1.182 462 Y CB -0.459 38.116 38.460 0.192 0.000 0.979 462 Y HN 0.198 nan 8.280 nan 0.000 0.521 463 G N -0.431 108.473 108.800 0.173 0.000 2.422 463 G HA2 -0.304 3.655 3.960 -0.003 0.000 0.218 463 G HA3 -0.304 3.655 3.960 -0.003 0.000 0.218 463 G C 1.544 176.465 174.900 0.035 0.000 1.140 463 G CA 1.131 46.288 45.100 0.094 0.000 0.775 463 G HN 0.244 nan 8.290 nan 0.000 0.545 464 K N 1.056 121.456 120.400 -0.001 0.000 2.155 464 K HA 0.032 4.350 4.320 -0.003 0.000 0.203 464 K C 1.717 178.242 176.600 -0.124 0.000 1.052 464 K CA 1.272 57.534 56.287 -0.042 0.000 0.948 464 K CB -0.412 32.067 32.500 -0.035 0.000 0.728 464 K HN 0.353 nan 8.250 nan 0.000 0.448 465 N N -0.525 118.014 118.700 -0.267 0.000 2.383 465 N HA 0.001 4.739 4.740 -0.003 0.000 0.192 465 N C -0.617 174.611 175.510 -0.469 0.000 1.141 465 N CA 0.328 53.072 53.050 -0.510 0.000 0.851 465 N CB 0.149 38.059 38.487 -0.962 0.000 0.976 465 N HN 0.286 nan 8.380 nan 0.000 0.465 466 H N -2.018 116.849 119.070 -0.338 0.000 2.992 466 H HA -0.230 4.325 4.556 -0.003 0.000 0.266 466 H C 0.169 175.431 175.328 -0.110 0.000 1.200 466 H CA 0.339 56.281 56.048 -0.177 0.000 1.135 466 H CB -1.716 27.954 29.762 -0.152 0.000 1.282 466 H HN 0.323 nan 8.280 nan 0.000 0.351 467 Y N -0.630 119.625 120.300 -0.074 0.000 2.145 467 Y HA -0.090 4.458 4.550 -0.002 0.000 0.286 467 Y C -0.170 175.653 175.900 -0.130 0.000 1.145 467 Y CA 1.342 59.349 58.100 -0.155 0.000 1.148 467 Y CB -1.626 36.663 38.460 -0.285 0.000 0.981 467 Y HN 0.375 nan 8.280 nan 0.000 0.507 468 P HA -0.139 nan 4.420 nan 0.000 0.216 468 P C 1.280 178.567 177.300 -0.022 0.000 1.153 468 P CA 1.759 64.904 63.100 0.075 0.000 0.848 468 P CB 0.014 31.791 31.700 0.128 0.000 0.787 469 Q N -0.368 119.325 119.800 -0.177 0.000 2.084 469 Q HA -0.163 4.176 4.340 -0.003 0.000 0.202 469 Q C 1.873 177.828 176.000 -0.076 0.000 0.978 469 Q CA 1.625 57.279 55.803 -0.247 0.000 0.844 469 Q CB -0.948 27.307 28.738 -0.804 0.000 0.898 469 Q HN 0.261 nan 8.270 nan 0.000 0.426 470 D N -0.265 120.097 120.400 -0.064 0.000 2.219 470 D HA -0.063 4.575 4.640 -0.003 0.000 0.205 470 D C 1.710 178.118 176.300 0.180 0.000 0.970 470 D CA 0.735 54.810 54.000 0.127 0.000 0.851 470 D CB 0.031 40.959 40.800 0.214 0.000 0.943 470 D HN 0.267 nan 8.370 nan 0.000 0.488 471 I N 0.948 121.501 120.570 -0.029 0.000 2.286 471 I HA -0.198 3.971 4.170 -0.003 0.000 0.245 471 I C 2.157 178.337 176.117 0.105 0.000 1.104 471 I CA 0.937 62.200 61.300 -0.062 0.000 1.397 471 I CB -0.044 37.854 38.000 -0.170 0.000 1.072 471 I HN -0.075 nan 8.210 nan 0.000 0.417 472 E N 0.362 120.629 120.200 0.111 0.000 2.085 472 E HA -0.267 4.081 4.350 -0.003 0.000 0.194 472 E C 2.037 178.761 176.600 0.207 0.000 0.994 472 E CA 1.479 57.959 56.400 0.134 0.000 0.801 472 E CB -0.189 29.582 29.700 0.118 0.000 0.743 472 E HN 0.410 nan 8.360 nan 0.000 0.453 473 F N 1.341 121.365 119.950 0.124 0.000 2.134 473 F HA -0.217 4.309 4.527 -0.002 0.000 0.299 473 F C 2.396 178.356 175.800 0.267 0.000 1.097 473 F CA 1.347 59.469 58.000 0.205 0.000 1.264 473 F CB -0.088 38.977 39.000 0.108 0.000 1.001 473 F HN -0.127 nan 8.300 nan 0.000 0.479 474 S N 0.926 116.876 115.700 0.416 0.000 2.359 474 S HA -0.154 4.314 4.470 -0.003 0.000 0.223 474 S C 1.161 175.872 174.600 0.185 0.000 1.039 474 S CA 0.877 59.264 58.200 0.311 0.000 1.042 474 S CB -0.607 62.826 63.200 0.388 0.000 0.915 474 S HN 0.166 nan 8.310 nan 0.000 0.439 478 S N 0.882 116.669 115.700 0.145 0.000 2.713 478 S HA 0.349 4.818 4.470 -0.003 0.000 0.283 478 S C -2.034 172.667 174.600 0.168 0.000 1.161 478 S CA -1.247 57.041 58.200 0.147 0.000 0.999 478 S CB 2.734 66.000 63.200 0.109 0.000 1.039 478 S HN -0.229 nan 8.310 nan 0.000 0.548 479 P HA 0.052 nan 4.420 nan 0.000 0.228 479 P C 0.993 178.230 177.300 -0.105 0.000 1.151 479 P CA 0.360 63.465 63.100 0.008 0.000 0.770 479 P CB -0.079 31.663 31.700 0.071 0.000 0.786 480 L N -0.690 120.506 121.223 -0.045 0.000 2.191 480 L HA -0.176 4.162 4.340 -0.003 0.000 0.212 480 L C 2.396 179.211 176.870 -0.092 0.000 1.103 480 L CA 1.747 56.559 54.840 -0.047 0.000 0.769 480 L CB -1.815 40.242 42.059 -0.003 0.000 0.908 480 L HN 0.262 nan 8.230 nan 0.000 0.438 481 H N -2.236 116.777 119.070 -0.096 0.000 2.390 481 H HA -0.215 4.340 4.556 -0.002 0.000 0.298 481 H C 1.968 177.192 175.328 -0.172 0.000 1.106 481 H CA 2.110 58.049 56.048 -0.181 0.000 1.297 481 H CB -1.054 28.530 29.762 -0.297 0.000 1.375 481 H HN 0.466 nan 8.280 nan 0.000 0.509 482 H N -0.636 118.130 119.070 -0.507 0.000 2.518 482 H HA 0.020 4.576 4.556 0.000 0.000 0.292 482 H C 1.149 176.416 175.328 -0.102 0.000 1.068 482 H CA 1.259 57.157 56.048 -0.249 0.000 1.275 482 H CB 0.340 29.912 29.762 -0.317 0.000 1.375 482 H HN 0.360 nan 8.280 nan 0.000 0.563 483 V N -0.138 119.776 119.914 -0.001 0.000 3.477 483 V HA 0.151 4.269 4.120 -0.003 0.000 0.297 483 V C -0.357 175.727 176.094 -0.017 0.000 1.433 483 V CA 0.037 62.332 62.300 -0.008 0.000 1.052 483 V CB 0.161 31.966 31.823 -0.029 0.000 0.895 483 V HN 0.040 nan 8.190 nan 0.000 0.438 484 L N -0.447 120.770 121.223 -0.010 0.000 2.286 484 L HA 0.890 5.229 4.340 -0.003 0.000 0.265 484 L C 0.988 177.859 176.870 0.002 0.000 1.012 484 L CA 0.397 55.233 54.840 -0.007 0.000 0.818 484 L CB 1.158 43.216 42.059 -0.003 0.000 1.337 484 L HN 0.093 nan 8.230 nan 0.000 0.438 485 G N -0.584 108.217 108.800 0.002 0.000 3.374 485 G HA2 0.281 4.240 3.960 -0.003 0.000 0.200 485 G HA3 0.281 4.240 3.960 -0.003 0.000 0.200 485 G C -0.297 174.604 174.900 0.002 0.000 1.801 485 G CA -0.232 44.869 45.100 0.002 0.000 0.842 485 G HN 0.316 nan 8.290 nan 0.000 0.688 486 K N -0.181 120.224 120.400 0.008 0.000 2.098 486 K HA 0.491 4.809 4.320 -0.003 0.000 0.257 486 K C -0.085 176.537 176.600 0.037 0.000 0.999 486 K CA -0.356 55.939 56.287 0.013 0.000 0.924 486 K CB 1.231 33.736 32.500 0.008 0.000 1.028 486 K HN 0.689 nan 8.250 nan 0.000 0.466 487 C N -1.744 117.585 119.300 0.048 0.000 3.080 487 C HA 0.951 5.410 4.460 -0.003 0.000 0.307 487 C C -0.740 174.311 174.990 0.101 0.000 1.311 487 C CA -0.973 58.089 59.018 0.074 0.000 1.533 487 C CB 1.245 29.020 27.740 0.059 0.000 1.970 487 C HN 0.769 nan 8.230 nan 0.000 0.467 488 A N 0.923 123.826 122.820 0.137 0.000 2.488 488 A HA 0.956 5.275 4.320 -0.003 0.000 0.298 488 A C -0.589 177.100 177.584 0.174 0.000 1.044 488 A CA 0.229 52.385 52.037 0.198 0.000 0.693 488 A CB 1.198 20.376 19.000 0.297 0.000 1.272 488 A HN 2.516 nan 8.150 nan 0.000 0.402 489 A N 1.348 124.268 122.820 0.165 0.000 2.365 489 A HA 1.027 5.346 4.320 -0.003 0.000 0.318 489 A C -0.728 176.972 177.584 0.193 0.000 1.091 489 A CA -0.506 51.554 52.037 0.038 0.000 0.763 489 A CB 0.538 19.547 19.000 0.015 0.000 1.248 489 A HN 1.990 nan 8.150 nan 0.000 0.442 490 F N -0.803 119.187 119.950 0.067 0.000 2.770 490 F HA 0.622 5.148 4.527 -0.002 0.000 0.313 490 F C -1.399 174.429 175.800 0.046 0.000 1.154 490 F CA -1.254 56.783 58.000 0.062 0.000 0.923 490 F CB 0.894 39.924 39.000 0.051 0.000 1.301 490 F HN 0.322 nan 8.300 nan 0.000 0.449 491 V N 3.060 123.117 119.914 0.238 0.000 2.394 491 V HA 0.581 4.699 4.120 -0.003 0.000 0.282 491 V C 0.067 176.300 176.094 0.231 0.000 1.031 491 V CA -0.671 61.692 62.300 0.106 0.000 0.881 491 V CB 1.301 33.095 31.823 -0.049 0.000 0.982 491 V HN 0.797 nan 8.190 nan 0.000 0.451 492 I N 1.984 122.662 120.570 0.180 0.000 2.441 492 I HA 0.641 4.810 4.170 -0.003 0.000 0.295 492 I C -0.284 175.831 176.117 -0.002 0.000 0.994 492 I CA -0.583 60.800 61.300 0.138 0.000 1.144 492 I CB 1.549 39.645 38.000 0.160 0.000 1.314 492 I HN 0.707 nan 8.210 nan 0.000 0.445 493 Q N 5.503 125.238 119.800 -0.108 0.000 2.274 493 Q HA 0.353 4.692 4.340 -0.003 0.000 0.256 493 Q C -1.091 174.729 176.000 -0.299 0.000 0.927 493 Q CA -0.316 55.241 55.803 -0.411 0.000 0.939 493 Q CB 1.206 29.632 28.738 -0.520 0.000 1.201 493 Q HN 0.828 nan 8.270 nan 0.000 0.426 494 E N 4.181 124.184 120.200 -0.328 0.000 2.409 494 E HA 0.100 4.448 4.350 -0.003 0.000 0.259 494 E C -1.267 175.177 176.600 -0.259 0.000 0.932 494 E CA -0.221 56.045 56.400 -0.223 0.000 0.809 494 E CB 0.818 30.438 29.700 -0.133 0.000 1.341 494 E HN 0.847 nan 8.360 nan 0.000 0.405 495 E N 2.679 122.683 120.200 -0.328 0.000 2.222 495 E HA -0.254 4.095 4.350 -0.003 0.000 0.189 495 E C -0.504 175.884 176.600 -0.354 0.000 1.415 495 E CA 1.139 57.312 56.400 -0.377 0.000 0.689 495 E CB -1.393 28.225 29.700 -0.136 0.000 1.107 495 E HN 0.846 nan 8.360 nan 0.000 0.350 496 H N -2.763 116.104 119.070 -0.339 0.000 3.237 496 H HA -0.188 4.367 4.556 -0.003 0.000 0.231 496 H C -0.044 175.142 175.328 -0.237 0.000 1.148 496 H CA 1.596 57.430 56.048 -0.356 0.000 1.155 496 H CB -0.955 28.459 29.762 -0.580 0.000 1.210 496 H HN 0.534 nan 8.280 nan 0.000 0.317 497 E N -0.403 119.669 120.200 -0.214 0.000 2.343 497 E HA 0.500 4.848 4.350 -0.003 0.000 0.270 497 E C -0.960 175.460 176.600 -0.299 0.000 0.895 497 E CA -0.992 55.319 56.400 -0.147 0.000 0.767 497 E CB 2.049 31.695 29.700 -0.090 0.000 1.248 497 E HN 0.109 nan 8.360 nan 0.000 0.440 498 Y N 0.884 121.124 120.300 -0.100 0.000 2.341 498 Y HA 0.352 4.901 4.550 -0.003 0.000 0.337 498 Y C 0.057 175.853 175.900 -0.173 0.000 1.014 498 Y CA -0.593 57.439 58.100 -0.114 0.000 1.111 498 Y CB 1.494 39.892 38.460 -0.104 0.000 1.194 498 Y HN 0.057 nan 8.280 nan 0.000 0.462 499 K N 3.840 124.250 120.400 0.016 0.000 2.413 499 K HA 0.317 4.635 4.320 -0.003 0.000 0.257 499 K C -1.477 175.207 176.600 0.140 0.000 0.946 499 K CA -1.153 55.162 56.287 0.047 0.000 0.823 499 K CB 2.439 34.955 32.500 0.027 0.000 1.109 499 K HN 0.457 nan 8.250 nan 0.000 0.427 500 L N 2.928 124.348 121.223 0.328 0.000 2.369 500 L HA 0.166 4.504 4.340 -0.003 0.000 0.279 500 L C -0.698 176.163 176.870 -0.014 0.000 1.108 500 L CA 0.875 55.750 54.840 0.058 0.000 0.852 500 L CB 0.456 42.522 42.059 0.011 0.000 1.169 500 L HN 0.500 nan 8.230 nan 0.000 0.452 501 T N 4.876 119.305 114.554 -0.207 0.000 2.797 501 T HA 0.671 5.020 4.350 -0.003 0.000 0.279 501 T C -0.091 174.328 174.700 -0.469 0.000 0.991 501 T CA -0.425 61.459 62.100 -0.361 0.000 0.979 501 T CB 1.576 70.075 68.868 -0.615 0.000 0.943 501 T HN 0.399 nan 8.240 nan 0.000 0.444 505 E N 0.881 121.111 120.200 0.049 0.000 2.373 505 E HA 0.379 4.728 4.350 -0.003 0.000 0.267 505 E C -0.341 176.262 176.600 0.005 0.000 1.032 505 E CA -0.106 56.312 56.400 0.030 0.000 0.889 505 E CB 1.502 31.216 29.700 0.024 0.000 0.984 505 E HN 0.477 nan 8.360 nan 0.000 0.425 506 V N 3.513 123.417 119.914 -0.015 0.000 2.555 506 V HA 0.126 4.245 4.120 -0.003 0.000 0.302 506 V C 0.612 176.681 176.094 -0.041 0.000 1.038 506 V CA -0.422 61.856 62.300 -0.037 0.000 0.887 506 V CB 1.630 33.415 31.823 -0.063 0.000 0.991 506 V HN 0.681 nan 8.190 nan 0.000 0.434 507 K N 3.408 123.790 120.400 -0.030 0.000 2.057 507 K HA -0.037 4.281 4.320 -0.003 0.000 0.207 507 K C 0.635 177.217 176.600 -0.030 0.000 1.049 507 K CA 1.334 57.609 56.287 -0.020 0.000 0.931 507 K CB -0.002 32.496 32.500 -0.003 0.000 0.714 507 K HN 0.661 nan 8.250 nan 0.000 0.440 508 N N 0.266 118.942 118.700 -0.040 0.000 2.699 508 N HA 0.099 4.838 4.740 -0.003 0.000 0.232 508 N C 0.312 175.758 175.510 -0.107 0.000 1.027 508 N CA -0.040 52.989 53.050 -0.035 0.000 0.920 508 N CB 0.993 39.481 38.487 0.002 0.000 1.148 508 N HN 0.043 nan 8.380 nan 0.000 0.509 509 R N 2.184 122.536 120.500 -0.247 0.000 2.328 509 R HA 0.118 4.456 4.340 -0.003 0.000 0.207 509 R C -0.028 175.921 176.300 -0.585 0.000 1.056 509 R CA 1.098 56.918 56.100 -0.467 0.000 1.016 509 R CB -1.048 28.843 30.300 -0.683 0.000 0.872 509 R HN 0.434 nan 8.270 nan 0.000 0.471 513 D N -0.688 119.740 120.400 0.048 0.000 2.264 513 D HA -0.019 4.620 4.640 -0.003 0.000 0.208 513 D C 1.917 178.247 176.300 0.051 0.000 0.966 513 D CA 0.665 54.703 54.000 0.063 0.000 0.864 513 D CB 0.114 40.954 40.800 0.067 0.000 0.933 513 D HN 0.221 nan 8.370 nan 0.000 0.499 514 V N 0.910 120.841 119.914 0.029 0.000 2.453 514 V HA -0.132 3.986 4.120 -0.003 0.000 0.247 514 V C 2.389 178.481 176.094 -0.004 0.000 1.048 514 V CA 1.652 63.962 62.300 0.017 0.000 1.049 514 V CB -0.434 31.394 31.823 0.008 0.000 0.672 514 V HN 0.184 nan 8.190 nan 0.000 0.457 515 A N -1.009 121.800 122.820 -0.019 0.000 1.898 515 A HA -0.197 4.121 4.320 -0.003 0.000 0.214 515 A C 2.120 179.633 177.584 -0.118 0.000 1.183 515 A CA 1.550 53.554 52.037 -0.055 0.000 0.622 515 A CB -0.432 18.540 19.000 -0.046 0.000 0.824 515 A HN 0.500 nan 8.150 nan 0.000 0.444 516 Q N 0.295 120.025 119.800 -0.117 0.000 2.062 516 Q HA -0.237 4.101 4.340 -0.003 0.000 0.209 516 Q C 1.465 177.293 176.000 -0.286 0.000 0.996 516 Q CA 2.464 58.111 55.803 -0.260 0.000 0.859 516 Q CB -0.201 28.515 28.738 -0.037 0.000 0.920 516 Q HN 0.651 nan 8.270 nan 0.000 0.415 517 D N -0.589 119.829 120.400 0.031 0.000 2.097 517 D HA -0.119 4.519 4.640 -0.003 0.000 0.197 517 D C 1.552 177.882 176.300 0.051 0.000 0.984 517 D CA 0.918 55.030 54.000 0.186 0.000 0.826 517 D CB -0.510 40.390 40.800 0.168 0.000 0.973 517 D HN 0.244 nan 8.370 nan 0.000 0.460 518 N N 0.637 119.325 118.700 -0.019 0.000 2.091 518 N HA -0.156 4.582 4.740 -0.003 0.000 0.193 518 N C 1.843 177.300 175.510 -0.089 0.000 1.021 518 N CA 0.520 53.543 53.050 -0.045 0.000 0.862 518 N CB -0.504 37.955 38.487 -0.047 0.000 1.018 518 N HN 0.185 nan 8.380 nan 0.000 0.429 519 L N 0.019 121.135 121.223 -0.179 0.000 2.056 519 L HA 0.024 4.363 4.340 -0.003 0.000 0.207 519 L C 1.789 178.526 176.870 -0.221 0.000 1.078 519 L CA 1.353 56.056 54.840 -0.227 0.000 0.749 519 L CB -0.800 41.061 42.059 -0.330 0.000 0.901 519 L HN -0.086 nan 8.230 nan 0.000 0.433 520 F N 0.699 120.526 119.950 -0.205 0.000 2.091 520 F HA -0.234 4.292 4.527 -0.002 0.000 0.299 520 F C 2.341 177.839 175.800 -0.504 0.000 1.103 520 F CA 1.921 59.638 58.000 -0.472 0.000 1.228 520 F CB -1.438 37.116 39.000 -0.744 0.000 0.984 520 F HN 0.291 nan 8.300 nan 0.000 0.477 521 N N -0.246 118.383 118.700 -0.117 0.000 2.120 521 N HA -0.170 4.568 4.740 -0.003 0.000 0.188 521 N C 1.700 177.213 175.510 0.004 0.000 1.024 521 N CA 1.230 54.244 53.050 -0.060 0.000 0.852 521 N CB -0.251 38.226 38.487 -0.017 0.000 1.003 521 N HN 0.369 nan 8.380 nan 0.000 0.424 522 E N 0.767 120.957 120.200 -0.017 0.000 2.085 522 E HA -0.162 4.186 4.350 -0.003 0.000 0.194 522 E C 1.920 178.534 176.600 0.022 0.000 0.994 522 E CA 0.815 57.220 56.400 0.007 0.000 0.801 522 E CB -0.058 29.636 29.700 -0.011 0.000 0.743 522 E HN 0.407 nan 8.360 nan 0.000 0.453 523 I N 0.265 120.831 120.570 -0.007 0.000 2.226 523 I HA -0.251 3.918 4.170 -0.003 0.000 0.245 523 I C 2.238 178.359 176.117 0.008 0.000 1.100 523 I CA 0.927 62.227 61.300 0.000 0.000 1.374 523 I CB -0.187 37.806 38.000 -0.013 0.000 1.057 523 I HN 0.082 nan 8.210 nan 0.000 0.413 524 F N 1.855 121.708 119.950 -0.162 0.000 2.102 524 F HA -0.227 4.298 4.527 -0.003 0.000 0.298 524 F C 2.476 178.239 175.800 -0.062 0.000 1.105 524 F CA 1.777 59.686 58.000 -0.153 0.000 1.239 524 F CB -0.132 38.732 39.000 -0.226 0.000 0.991 524 F HN 0.024 nan 8.300 nan 0.000 0.474 525 E N 0.015 120.324 120.200 0.182 0.000 2.077 525 E HA -0.245 4.103 4.350 -0.003 0.000 0.193 525 E C 2.068 178.738 176.600 0.117 0.000 0.989 525 E CA 1.349 57.826 56.400 0.127 0.000 0.800 525 E CB -0.433 29.322 29.700 0.092 0.000 0.746 525 E HN 0.381 nan 8.360 nan 0.000 0.452 526 L N 0.781 122.059 121.223 0.092 0.000 2.017 526 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 526 L C 2.205 179.140 176.870 0.109 0.000 1.073 526 L CA 1.418 56.323 54.840 0.110 0.000 0.745 526 L CB -0.294 41.821 42.059 0.093 0.000 0.894 526 L HN -0.071 nan 8.230 nan 0.000 0.432 527 V N -1.220 118.720 119.914 0.045 0.000 2.515 527 V HA -0.289 3.830 4.120 -0.003 0.000 0.250 527 V C 2.236 178.343 176.094 0.022 0.000 1.058 527 V CA 1.844 64.180 62.300 0.061 0.000 1.064 527 V CB -0.882 30.882 31.823 -0.097 0.000 0.675 527 V HN 0.584 nan 8.190 nan 0.000 0.461 528 Y N 1.009 121.189 120.300 -0.201 0.000 2.220 528 Y HA -0.195 4.353 4.550 -0.003 0.000 0.291 528 Y C 2.675 178.574 175.900 -0.002 0.000 1.129 528 Y CA 2.134 60.128 58.100 -0.176 0.000 1.161 528 Y CB 0.027 38.341 38.460 -0.242 0.000 0.997 528 Y HN 0.357 nan 8.280 nan 0.000 0.522 529 E N -0.166 120.182 120.200 0.246 0.000 2.051 529 E HA -0.252 4.096 4.350 -0.003 0.000 0.192 529 E C 1.561 178.268 176.600 0.178 0.000 0.991 529 E CA 1.705 58.278 56.400 0.288 0.000 0.799 529 E CB -0.140 29.741 29.700 0.303 0.000 0.748 529 E HN 0.438 nan 8.360 nan 0.000 0.449 530 N N -0.575 118.145 118.700 0.034 0.000 2.333 530 N HA -0.048 4.690 4.740 -0.003 0.000 0.178 530 N C 0.931 176.158 175.510 -0.472 0.000 1.018 530 N CA 1.041 53.969 53.050 -0.203 0.000 0.882 530 N CB 0.145 38.443 38.487 -0.314 0.000 0.984 530 N HN 0.373 nan 8.380 nan 0.000 0.434 531 H N -0.529 118.488 119.070 -0.087 0.000 3.360 531 H HA 0.245 4.799 4.556 -0.003 0.000 0.262 531 H C -0.169 174.908 175.328 -0.417 0.000 1.149 531 H CA -0.061 55.868 56.048 -0.199 0.000 1.181 531 H CB 0.668 30.306 29.762 -0.208 0.000 1.564 531 H HN 0.134 nan 8.280 nan 0.000 0.565 532 Q N 1.103 120.562 119.800 -0.569 0.000 2.411 532 Q HA -0.181 4.157 4.340 -0.003 0.000 0.305 532 Q C -0.625 174.964 176.000 -0.685 0.000 1.273 532 Q CA 0.494 55.606 55.803 -1.152 0.000 0.895 532 Q CB -1.322 26.844 28.738 -0.953 0.000 1.198 532 Q HN 0.439 nan 8.270 nan 0.000 0.470 533 L N 0.583 121.523 121.223 -0.471 0.000 2.319 533 L HA 0.475 4.813 4.340 -0.003 0.000 0.267 533 L C 0.438 177.063 176.870 -0.408 0.000 1.011 533 L CA -0.838 53.786 54.840 -0.360 0.000 0.818 533 L CB 1.615 43.451 42.059 -0.372 0.000 1.316 533 L HN 0.104 nan 8.230 nan 0.000 0.432 534 E N 2.094 121.989 120.200 -0.509 0.000 2.158 534 E HA 0.361 4.709 4.350 -0.003 0.000 0.271 534 E C -1.313 174.876 176.600 -0.684 0.000 0.911 534 E CA -0.646 55.281 56.400 -0.788 0.000 0.767 534 E CB 2.045 31.160 29.700 -0.976 0.000 1.120 534 E HN 0.219 nan 8.360 nan 0.000 0.405 535 V N 4.664 124.244 119.914 -0.556 0.000 2.530 535 V HA 0.046 4.165 4.120 -0.003 0.000 0.282 535 V C 1.179 177.306 176.094 0.055 0.000 1.048 535 V CA -0.362 61.809 62.300 -0.216 0.000 0.997 535 V CB 0.621 32.424 31.823 -0.033 0.000 0.987 535 V HN 0.719 nan 8.190 nan 0.000 0.477 536 H N 1.860 121.084 119.070 0.258 0.000 2.520 536 H HA 0.171 4.726 4.556 -0.002 0.000 0.279 536 H C 0.348 175.819 175.328 0.239 0.000 0.990 536 H CA 0.635 56.838 56.048 0.259 0.000 1.288 536 H CB 0.828 30.671 29.762 0.135 0.000 1.446 536 H HN 0.597 nan 8.280 nan 0.000 0.538 537 T N 1.907 116.649 114.554 0.313 0.000 2.971 537 T HA 0.509 4.857 4.350 -0.003 0.000 0.304 537 T C -0.119 174.725 174.700 0.239 0.000 1.038 537 T CA -0.544 61.702 62.100 0.244 0.000 1.007 537 T CB 2.080 71.017 68.868 0.116 0.000 1.055 537 T HN -0.021 nan 8.240 nan 0.000 0.451 538 I N 2.607 123.365 120.570 0.313 0.000 2.436 538 I HA 0.576 4.745 4.170 -0.003 0.000 0.289 538 I C -0.698 175.575 176.117 0.260 0.000 1.010 538 I CA -1.175 60.278 61.300 0.255 0.000 1.098 538 I CB 2.010 40.193 38.000 0.304 0.000 1.266 538 I HN 0.270 nan 8.210 nan 0.000 0.434 539 V N 7.009 127.056 119.914 0.222 0.000 2.495 539 V HA 0.470 4.589 4.120 -0.003 0.000 0.298 539 V C -0.086 176.143 176.094 0.224 0.000 1.031 539 V CA -0.569 61.866 62.300 0.224 0.000 0.871 539 V CB 2.071 33.996 31.823 0.170 0.000 0.988 539 V HN 0.477 nan 8.190 nan 0.000 0.432 540 L N 6.385 127.747 121.223 0.233 0.000 2.317 540 L HA 0.742 5.081 4.340 -0.003 0.000 0.281 540 L C -0.423 176.510 176.870 0.105 0.000 1.024 540 L CA -0.545 54.381 54.840 0.143 0.000 0.810 540 L CB 1.701 43.820 42.059 0.100 0.000 1.240 540 L HN 0.694 nan 8.230 nan 0.000 0.427 541 I N 0.200 120.814 120.570 0.073 0.000 2.994 541 I HA 0.645 4.813 4.170 -0.003 0.000 0.306 541 I C -2.815 173.315 176.117 0.021 0.000 1.195 541 I CA -2.744 58.593 61.300 0.062 0.000 1.001 541 I CB 2.376 40.440 38.000 0.107 0.000 1.244 541 I HN 0.228 nan 8.210 nan 0.000 0.437 542 P HA 0.217 nan 4.420 nan 0.000 0.269 542 P C -0.337 176.960 177.300 -0.005 0.000 1.209 542 P CA -0.093 62.989 63.100 -0.031 0.000 0.776 542 P CB 0.467 32.146 31.700 -0.035 0.000 0.876 543 L N 2.639 123.851 121.223 -0.018 0.000 2.558 543 L HA -0.182 4.156 4.340 -0.003 0.000 0.301 543 L C 1.551 178.423 176.870 0.004 0.000 1.267 543 L CA 0.563 55.401 54.840 -0.004 0.000 0.854 543 L CB -0.326 41.729 42.059 -0.007 0.000 1.103 543 L HN 0.515 nan 8.230 nan 0.000 0.522 544 K N 0.195 120.597 120.400 0.004 0.000 3.529 544 K HA -0.213 4.105 4.320 -0.003 0.000 0.313 544 K C 0.180 176.780 176.600 0.001 0.000 1.316 544 K CA 1.188 57.475 56.287 0.001 0.000 0.988 544 K CB -1.424 31.078 32.500 0.003 0.000 1.252 544 K HN 0.774 nan 8.250 nan 0.000 0.438 552 G N 2.427 111.228 108.800 0.002 0.000 2.470 552 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.220 552 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.220 552 G C 1.495 176.408 174.900 0.021 0.000 1.121 552 G CA 0.778 45.889 45.100 0.019 0.000 0.766 552 G HN 0.469 nan 8.290 nan 0.000 0.553 553 K N 0.936 121.344 120.400 0.013 0.000 1.991 553 K HA 0.021 4.339 4.320 -0.003 0.000 0.207 553 K C 2.605 179.206 176.600 0.002 0.000 1.045 553 K CA 1.181 57.475 56.287 0.011 0.000 0.937 553 K CB -0.649 31.857 32.500 0.011 0.000 0.720 553 K HN 0.492 nan 8.250 nan 0.000 0.438 554 I N -0.753 119.816 120.570 -0.003 0.000 2.361 554 I HA -0.194 3.975 4.170 -0.003 0.000 0.251 554 I C 2.416 178.541 176.117 0.013 0.000 1.133 554 I CA 1.326 62.626 61.300 0.000 0.000 1.413 554 I CB -0.230 37.766 38.000 -0.007 0.000 1.073 554 I HN 0.021 nan 8.210 nan 0.000 0.424 555 R N 1.322 121.818 120.500 -0.006 0.000 2.091 555 R HA -0.194 4.144 4.340 -0.003 0.000 0.238 555 R C 2.612 178.951 176.300 0.065 0.000 1.136 555 R CA 1.756 57.854 56.100 -0.003 0.000 0.959 555 R CB -0.361 29.928 30.300 -0.019 0.000 0.856 555 R HN 0.385 nan 8.270 nan 0.000 0.437 556 R N 0.050 120.577 120.500 0.044 0.000 2.066 556 R HA -0.015 4.323 4.340 -0.003 0.000 0.232 556 R C 1.880 178.122 176.300 -0.097 0.000 1.131 556 R CA 2.063 58.183 56.100 0.033 0.000 0.955 556 R CB -0.198 30.127 30.300 0.041 0.000 0.851 556 R HN 0.453 nan 8.270 nan 0.000 0.432 557 N N -0.476 118.172 118.700 -0.086 0.000 2.309 557 N HA -0.179 4.560 4.740 -0.003 0.000 0.182 557 N C 1.568 176.968 175.510 -0.184 0.000 1.018 557 N CA 0.886 53.841 53.050 -0.157 0.000 0.876 557 N CB -0.117 38.313 38.487 -0.095 0.000 0.972 557 N HN 0.169 nan 8.380 nan 0.000 0.434 558 F N 1.677 121.478 119.950 -0.248 0.000 2.102 558 F HA -0.192 4.333 4.527 -0.003 0.000 0.298 558 F C 2.331 177.938 175.800 -0.322 0.000 1.105 558 F CA 1.154 58.948 58.000 -0.344 0.000 1.239 558 F CB -0.331 38.559 39.000 -0.183 0.000 0.991 558 F HN 0.011 nan 8.300 nan 0.000 0.474 559 C N 0.799 120.158 119.300 0.098 0.000 2.429 559 C HA -0.130 4.329 4.460 -0.003 0.000 0.277 559 C C 2.832 177.689 174.990 -0.222 0.000 1.262 559 C CA 1.402 60.464 59.018 0.074 0.000 1.733 559 C CB -1.346 26.563 27.740 0.281 0.000 2.010 559 C HN 0.551 nan 8.230 nan 0.000 0.483 560 R N 1.159 121.283 120.500 -0.627 0.000 2.073 560 R HA -0.143 4.196 4.340 -0.003 0.000 0.234 560 R C 2.263 178.346 176.300 -0.361 0.000 1.134 560 R CA 1.630 57.259 56.100 -0.785 0.000 0.952 560 R CB -0.291 29.465 30.300 -0.908 0.000 0.850 560 R HN 0.468 nan 8.270 nan 0.000 0.433 561 K N -0.961 119.206 120.400 -0.388 0.000 2.103 561 K HA -0.128 4.190 4.320 -0.003 0.000 0.204 561 K C 1.445 177.923 176.600 -0.203 0.000 1.052 561 K CA 1.574 57.676 56.287 -0.308 0.000 0.945 561 K CB 0.039 32.304 32.500 -0.390 0.000 0.722 561 K HN 0.491 nan 8.250 nan 0.000 0.443 562 H N -0.873 117.990 119.070 -0.344 0.000 2.563 562 H HA -0.012 4.542 4.556 -0.003 0.000 0.264 562 H C 1.581 176.816 175.328 -0.156 0.000 0.957 562 H CA -0.105 55.748 56.048 -0.325 0.000 1.173 562 H CB 0.517 29.912 29.762 -0.613 0.000 1.420 562 H HN 0.057 nan 8.280 nan 0.000 0.551 563 L N 0.722 121.954 121.223 0.016 0.000 2.109 563 L HA -0.092 4.247 4.340 -0.003 0.000 0.207 563 L C 1.936 178.834 176.870 0.047 0.000 1.086 563 L CA 1.109 55.993 54.840 0.074 0.000 0.760 563 L CB -0.447 41.710 42.059 0.163 0.000 0.910 563 L HN 0.209 nan 8.230 nan 0.000 0.437 564 L N -0.174 121.058 121.223 0.015 0.000 2.131 564 L HA -0.058 4.281 4.340 -0.003 0.000 0.210 564 L C 0.726 177.597 176.870 0.003 0.000 1.092 564 L CA 1.480 56.322 54.840 0.004 0.000 0.759 564 L CB -0.774 41.271 42.059 -0.023 0.000 0.903 564 L HN 0.684 nan 8.230 nan 0.000 0.435 569 P HA 0.352 nan 4.420 nan 0.000 0.271 569 P C -1.018 176.324 177.300 0.069 0.000 1.233 569 P CA 0.248 63.383 63.100 0.058 0.000 0.764 569 P CB 0.280 32.015 31.700 0.059 0.000 0.825 570 I N 2.501 123.109 120.570 0.062 0.000 2.466 570 I HA 0.198 4.366 4.170 -0.003 0.000 0.289 570 I C 0.302 176.456 176.117 0.062 0.000 1.026 570 I CA -0.878 60.467 61.300 0.075 0.000 1.078 570 I CB 2.075 40.129 38.000 0.090 0.000 1.249 570 I HN 0.005 nan 8.210 nan 0.000 0.429 571 V N 6.739 126.687 119.914 0.056 0.000 2.446 571 V HA 0.334 4.452 4.120 -0.003 0.000 0.244 571 V C 0.959 177.109 176.094 0.093 0.000 1.039 571 V CA 1.374 63.694 62.300 0.033 0.000 1.045 571 V CB -0.402 31.412 31.823 -0.015 0.000 0.681 571 V HN 0.880 nan 8.190 nan 0.000 0.459 572 A N -1.483 121.433 122.820 0.160 0.000 2.599 572 A HA 0.657 4.975 4.320 -0.003 0.000 0.294 572 A C -0.682 177.106 177.584 0.341 0.000 1.055 572 A CA -0.305 51.893 52.037 0.269 0.000 0.683 572 A CB 1.443 20.664 19.000 0.367 0.000 1.278 572 A HN 0.025 nan 8.150 nan 0.000 0.412 573 T N 0.906 115.617 114.554 0.262 0.000 2.861 573 T HA 0.586 4.934 4.350 -0.003 0.000 0.287 573 T C -1.447 173.221 174.700 -0.053 0.000 1.003 573 T CA 0.039 62.226 62.100 0.145 0.000 0.977 573 T CB 1.003 69.921 68.868 0.083 0.000 0.996 573 T HN 0.723 nan 8.240 nan 0.000 0.448 574 W N 3.243 124.240 121.300 -0.506 0.000 2.600 574 W HA 0.532 5.191 4.660 -0.002 0.000 0.325 574 W C -1.014 175.322 176.519 -0.306 0.000 1.034 574 W CA -0.497 56.397 57.345 -0.751 0.000 1.226 574 W CB 1.189 29.639 29.460 -1.683 0.000 1.379 574 W HN 0.452 nan 8.180 nan 0.000 0.466 575 Q N 6.245 125.644 119.800 -0.669 0.000 2.309 575 Q HA 0.105 4.444 4.340 -0.003 0.000 0.270 575 Q C 0.616 176.107 176.000 -0.849 0.000 1.023 575 Q CA -0.703 54.785 55.803 -0.525 0.000 0.758 575 Q CB 2.505 31.105 28.738 -0.229 0.000 1.247 575 Q HN 0.733 nan 8.270 nan 0.000 0.455 576 L N 4.164 124.895 121.223 -0.820 0.000 2.051 576 L HA -0.246 4.092 4.340 -0.003 0.000 0.214 576 L C 1.250 177.989 176.870 -0.218 0.000 1.076 576 L CA 2.489 56.953 54.840 -0.626 0.000 0.758 576 L CB -0.186 41.894 42.059 0.035 0.000 0.890 576 L HN 0.723 nan 8.230 nan 0.000 0.433 577 N N -1.255 117.403 118.700 -0.069 0.000 2.235 577 N HA 0.036 4.775 4.740 -0.003 0.000 0.209 577 N C 0.087 175.656 175.510 0.099 0.000 1.122 577 N CA -0.033 53.062 53.050 0.076 0.000 0.845 577 N CB -0.166 38.387 38.487 0.109 0.000 1.004 577 N HN 0.383 nan 8.380 nan 0.000 0.499 578 K N 0.464 120.834 120.400 -0.050 0.000 2.221 578 K HA 0.444 4.762 4.320 -0.003 0.000 0.258 578 K C -0.598 175.917 176.600 -0.142 0.000 0.944 578 K CA -0.719 55.536 56.287 -0.053 0.000 0.823 578 K CB 1.444 33.880 32.500 -0.107 0.000 1.113 578 K HN -0.015 nan 8.250 nan 0.000 0.431 579 I N 0.000 120.467 120.570 -0.172 0.000 2.984 579 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 579 I CA 0.000 61.173 61.300 -0.212 0.000 1.566 579 I CB 0.000 37.809 38.000 -0.319 0.000 1.214 579 I HN 0.000 nan 8.210 nan 0.000 0.494