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 3ito_1_B DATA FIRST_RESID 4 DATA SEQUENCE FRIAQDVVAR ENDRRASALK EDYEALGANL ARRGVDIEAV TAKVEKFFVA DATA SEQUENCE VPSWGVGTGG TRFARFPGTG EPRGIFDKLD DCAVIQQLTR ATPNVSLHIP DATA SEQUENCE WDKADPKELK ARGDALGLGF DAMNSNTFSD APGQAHSYKY GSLSHTNAAT DATA SEQUENCE RAQAVEHNLE CIEIGKAIGS KALTVWIGDG SNFPGQSNFT RAFERYLSAM DATA SEQUENCE AEIYKGLPDD WKLFSEHKMY EPAFYSTVVQ DWGTNYLIAQ TLGPKAQCLV DATA SEQUENCE DLGHHAPNTN IEMIVARLIQ FGKLGGFHFN DSKYGDDDLD AGAIEPYRLF DATA SEQUENCE LVFNELVDAE ARGVKGFHPA HMINQSHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA RVAAERPASV A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.822 175.800 0.036 0.000 0.967 4 F CA 0.000 58.009 58.000 0.015 0.000 1.383 4 F CB 0.000 39.005 39.000 0.008 0.000 1.145 5 R N 1.118 121.712 120.500 0.157 0.000 2.096 5 R HA 0.070 4.405 4.340 -0.008 0.000 0.235 5 R C 0.431 176.837 176.300 0.176 0.000 1.127 5 R CA 1.127 57.321 56.100 0.156 0.000 0.968 5 R CB 0.023 30.332 30.300 0.016 0.000 0.861 5 R HN 0.313 nan 8.270 nan 0.000 0.440 6 I N 0.969 121.623 120.570 0.139 0.000 2.377 6 I HA 0.255 4.420 4.170 -0.008 0.000 0.293 6 I C 0.203 176.385 176.117 0.109 0.000 0.987 6 I CA -1.729 59.639 61.300 0.113 0.000 1.185 6 I CB 1.157 39.196 38.000 0.064 0.000 1.341 6 I HN -0.068 nan 8.210 nan 0.000 0.455 7 A N 5.942 128.801 122.820 0.065 0.000 2.548 7 A HA 0.056 4.371 4.320 -0.008 0.000 0.247 7 A C 1.269 178.818 177.584 -0.059 0.000 1.067 7 A CA 0.077 52.116 52.037 0.004 0.000 0.757 7 A CB 0.066 19.068 19.000 0.003 0.000 0.996 7 A HN 0.839 nan 8.150 nan 0.000 0.504 8 Q N 1.224 120.922 119.800 -0.170 0.000 2.135 8 Q HA -0.226 4.109 4.340 -0.008 0.000 0.204 8 Q C 1.448 177.375 176.000 -0.122 0.000 0.981 8 Q CA 1.754 57.426 55.803 -0.219 0.000 0.856 8 Q CB -0.139 28.373 28.738 -0.377 0.000 0.902 8 Q HN 1.004 nan 8.270 nan 0.000 0.425 9 D N 0.018 120.361 120.400 -0.095 0.000 2.178 9 D HA -0.134 4.501 4.640 -0.008 0.000 0.201 9 D C 1.795 178.069 176.300 -0.042 0.000 0.980 9 D CA 1.130 55.093 54.000 -0.062 0.000 0.842 9 D CB -0.238 40.533 40.800 -0.049 0.000 0.948 9 D HN 0.141 nan 8.370 nan 0.000 0.472 10 V N 0.973 120.867 119.914 -0.034 0.000 2.379 10 V HA -0.187 3.928 4.120 -0.008 0.000 0.245 10 V C 2.966 179.051 176.094 -0.016 0.000 1.044 10 V CA 1.019 63.308 62.300 -0.018 0.000 1.036 10 V CB -0.293 31.526 31.823 -0.006 0.000 0.664 10 V HN 0.098 nan 8.190 nan 0.000 0.453 11 V N 0.490 120.392 119.914 -0.020 0.000 2.343 11 V HA -0.252 3.863 4.120 -0.008 0.000 0.247 11 V C 2.726 178.807 176.094 -0.021 0.000 1.051 11 V CA 2.078 64.370 62.300 -0.013 0.000 1.036 11 V CB -1.112 30.703 31.823 -0.014 0.000 0.654 11 V HN 0.551 nan 8.190 nan 0.000 0.451 12 A N -0.089 122.710 122.820 -0.035 0.000 1.902 12 A HA -0.245 4.070 4.320 -0.008 0.000 0.217 12 A C 2.417 179.986 177.584 -0.026 0.000 1.181 12 A CA 2.015 54.031 52.037 -0.034 0.000 0.623 12 A CB -0.560 18.413 19.000 -0.045 0.000 0.818 12 A HN 0.480 nan 8.150 nan 0.000 0.443 13 R N -0.485 120.000 120.500 -0.024 0.000 2.073 13 R HA -0.136 4.199 4.340 -0.008 0.000 0.234 13 R C 1.647 177.939 176.300 -0.013 0.000 1.134 13 R CA 1.608 57.697 56.100 -0.018 0.000 0.952 13 R CB -0.172 30.118 30.300 -0.017 0.000 0.850 13 R HN 0.399 nan 8.270 nan 0.000 0.433 14 E N 0.172 120.366 120.200 -0.010 0.000 2.347 14 E HA -0.101 4.244 4.350 -0.008 0.000 0.196 14 E C 1.279 177.875 176.600 -0.006 0.000 1.008 14 E CA 0.787 57.184 56.400 -0.004 0.000 0.852 14 E CB -0.184 29.518 29.700 0.003 0.000 0.783 14 E HN 0.529 nan 8.360 nan 0.000 0.505 15 N N 0.599 119.292 118.700 -0.011 0.000 2.220 15 N HA -0.092 4.643 4.740 -0.008 0.000 0.182 15 N C 1.160 176.660 175.510 -0.017 0.000 1.023 15 N CA 0.643 53.685 53.050 -0.015 0.000 0.856 15 N CB 0.178 38.653 38.487 -0.019 0.000 0.997 15 N HN 0.040 nan 8.380 nan 0.000 0.429 16 D N 1.032 121.422 120.400 -0.017 0.000 2.144 16 D HA -0.170 4.465 4.640 -0.008 0.000 0.199 16 D C 1.760 178.052 176.300 -0.013 0.000 0.984 16 D CA 0.797 54.787 54.000 -0.017 0.000 0.834 16 D CB -0.198 40.592 40.800 -0.017 0.000 0.955 16 D HN 0.238 nan 8.370 nan 0.000 0.465 17 R N 0.773 121.267 120.500 -0.011 0.000 2.193 17 R HA -0.041 4.294 4.340 -0.008 0.000 0.229 17 R C 1.358 177.653 176.300 -0.007 0.000 1.110 17 R CA 0.953 57.048 56.100 -0.008 0.000 0.988 17 R CB 0.202 30.498 30.300 -0.006 0.000 0.871 17 R HN 0.092 nan 8.270 nan 0.000 0.458 18 R N -1.369 119.126 120.500 -0.008 0.000 2.476 18 R HA 0.253 4.588 4.340 -0.008 0.000 0.276 18 R C 1.589 177.883 176.300 -0.010 0.000 0.941 18 R CA 0.363 56.458 56.100 -0.007 0.000 1.088 18 R CB 0.770 31.067 30.300 -0.006 0.000 1.216 18 R HN 0.093 nan 8.270 nan 0.000 0.533 19 A N 0.976 123.788 122.820 -0.014 0.000 1.877 19 A HA -0.200 4.115 4.320 -0.008 0.000 0.216 19 A C 2.147 179.723 177.584 -0.012 0.000 1.186 19 A CA 2.020 54.046 52.037 -0.019 0.000 0.620 19 A CB -0.516 18.471 19.000 -0.022 0.000 0.822 19 A HN 0.248 nan 8.150 nan 0.000 0.443 20 S N -0.506 115.189 115.700 -0.008 0.000 2.351 20 S HA -0.094 4.371 4.470 -0.008 0.000 0.220 20 S C 2.246 176.847 174.600 0.002 0.000 1.035 20 S CA 1.805 60.003 58.200 -0.003 0.000 1.031 20 S CB -0.564 62.634 63.200 -0.003 0.000 0.928 20 S HN 0.871 nan 8.310 nan 0.000 0.433 21 A N 1.279 124.100 122.820 0.001 0.000 1.908 21 A HA -0.052 4.263 4.320 -0.008 0.000 0.218 21 A C 2.166 179.758 177.584 0.014 0.000 1.181 21 A CA 1.763 53.803 52.037 0.005 0.000 0.627 21 A CB -0.919 18.081 19.000 0.001 0.000 0.818 21 A HN 0.581 nan 8.150 nan 0.000 0.445 22 L N 0.139 121.369 121.223 0.011 0.000 2.046 22 L HA -0.150 4.185 4.340 -0.008 0.000 0.208 22 L C 2.283 179.183 176.870 0.050 0.000 1.077 22 L CA 2.740 57.594 54.840 0.023 0.000 0.747 22 L CB -0.616 41.440 42.059 -0.005 0.000 0.896 22 L HN 0.491 nan 8.230 nan 0.000 0.432 23 K N -0.829 119.589 120.400 0.029 0.000 2.032 23 K HA -0.207 4.108 4.320 -0.008 0.000 0.209 23 K C 1.932 178.576 176.600 0.073 0.000 1.048 23 K CA 1.648 57.964 56.287 0.048 0.000 0.927 23 K CB -0.104 32.408 32.500 0.020 0.000 0.712 23 K HN 0.353 nan 8.250 nan 0.000 0.441 24 E N 1.300 121.526 120.200 0.043 0.000 2.031 24 E HA -0.194 4.151 4.350 -0.008 0.000 0.193 24 E C 1.873 178.495 176.600 0.037 0.000 0.994 24 E CA 1.349 57.768 56.400 0.032 0.000 0.800 24 E CB -0.392 29.317 29.700 0.015 0.000 0.752 24 E HN 0.455 nan 8.360 nan 0.000 0.447 25 D N -0.085 120.341 120.400 0.043 0.000 2.117 25 D HA -0.163 4.472 4.640 -0.008 0.000 0.197 25 D C 1.976 178.307 176.300 0.051 0.000 0.987 25 D CA 0.836 54.856 54.000 0.033 0.000 0.829 25 D CB -0.482 40.336 40.800 0.030 0.000 0.961 25 D HN 0.200 nan 8.370 nan 0.000 0.460 26 Y N 1.974 122.258 120.300 -0.026 0.000 2.181 26 Y HA -0.171 4.374 4.550 -0.008 0.000 0.288 26 Y C 2.167 178.052 175.900 -0.024 0.000 1.146 26 Y CA 1.606 59.690 58.100 -0.026 0.000 1.164 26 Y CB 0.043 38.490 38.460 -0.021 0.000 0.982 26 Y HN -0.018 nan 8.280 nan 0.000 0.515 27 E N -0.350 119.903 120.200 0.089 0.000 2.072 27 E HA -0.188 4.158 4.350 -0.008 0.000 0.191 27 E C 2.378 178.944 176.600 -0.057 0.000 0.985 27 E CA 0.875 57.282 56.400 0.012 0.000 0.801 27 E CB -0.329 29.402 29.700 0.050 0.000 0.750 27 E HN 0.545 nan 8.360 nan 0.000 0.452 28 A N 1.485 124.279 122.820 -0.043 0.000 1.877 28 A HA -0.173 4.142 4.320 -0.008 0.000 0.216 28 A C 2.193 179.721 177.584 -0.093 0.000 1.186 28 A CA 1.120 53.124 52.037 -0.055 0.000 0.620 28 A CB -0.529 18.448 19.000 -0.039 0.000 0.822 28 A HN 0.222 nan 8.150 nan 0.000 0.443 29 L N 0.107 121.252 121.223 -0.130 0.000 2.093 29 L HA 0.037 4.372 4.340 -0.008 0.000 0.208 29 L C 2.330 179.073 176.870 -0.212 0.000 1.085 29 L CA 2.167 56.907 54.840 -0.167 0.000 0.755 29 L CB -1.023 40.921 42.059 -0.192 0.000 0.904 29 L HN 0.287 nan 8.230 nan 0.000 0.435 30 G N -1.074 107.556 108.800 -0.284 0.000 2.422 30 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.218 30 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.218 30 G C 1.562 176.375 174.900 -0.145 0.000 1.146 30 G CA 0.752 45.692 45.100 -0.266 0.000 0.769 30 G HN 0.616 nan 8.290 nan 0.000 0.547 31 A N 1.199 123.953 122.820 -0.111 0.000 1.872 31 A HA -0.076 4.239 4.320 -0.008 0.000 0.214 31 A C 2.223 179.765 177.584 -0.069 0.000 1.187 31 A CA 1.782 53.776 52.037 -0.073 0.000 0.614 31 A CB -0.617 18.350 19.000 -0.055 0.000 0.826 31 A HN 0.419 nan 8.150 nan 0.000 0.442 32 N N 0.497 119.151 118.700 -0.078 0.000 2.104 32 N HA -0.138 4.597 4.740 -0.008 0.000 0.190 32 N C 1.739 177.207 175.510 -0.071 0.000 1.024 32 N CA 1.691 54.699 53.050 -0.070 0.000 0.853 32 N CB -0.290 38.152 38.487 -0.075 0.000 1.008 32 N HN 0.503 nan 8.380 nan 0.000 0.424 33 L N 0.668 121.838 121.223 -0.089 0.000 2.093 33 L HA -0.077 4.258 4.340 -0.008 0.000 0.208 33 L C 2.740 179.572 176.870 -0.064 0.000 1.085 33 L CA 1.102 55.892 54.840 -0.083 0.000 0.755 33 L CB -0.543 41.452 42.059 -0.108 0.000 0.904 33 L HN 0.172 nan 8.230 nan 0.000 0.435 34 A N 0.188 122.970 122.820 -0.065 0.000 1.902 34 A HA -0.209 4.106 4.320 -0.008 0.000 0.217 34 A C 2.340 179.902 177.584 -0.037 0.000 1.181 34 A CA 1.425 53.433 52.037 -0.048 0.000 0.623 34 A CB -0.481 18.491 19.000 -0.046 0.000 0.818 34 A HN 0.327 nan 8.150 nan 0.000 0.443 35 R N -0.945 119.532 120.500 -0.038 0.000 2.237 35 R HA 0.007 4.342 4.340 -0.008 0.000 0.219 35 R C 1.570 177.855 176.300 -0.026 0.000 1.080 35 R CA 0.909 56.991 56.100 -0.030 0.000 0.995 35 R CB -0.133 30.148 30.300 -0.031 0.000 0.875 35 R HN 0.418 nan 8.270 nan 0.000 0.462 36 R N -0.439 120.042 120.500 -0.031 0.000 2.359 36 R HA 0.085 4.420 4.340 -0.008 0.000 0.231 36 R C 0.644 176.931 176.300 -0.021 0.000 0.913 36 R CA 0.487 56.572 56.100 -0.024 0.000 1.075 36 R CB 0.869 31.151 30.300 -0.029 0.000 1.087 36 R HN 0.332 nan 8.270 nan 0.000 0.515 37 G N 0.992 109.778 108.800 -0.024 0.000 2.143 37 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.248 37 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.248 37 G C 0.025 174.911 174.900 -0.024 0.000 0.991 37 G CA 0.173 45.261 45.100 -0.021 0.000 0.689 37 G HN 0.155 nan 8.290 nan 0.000 0.522 38 V N 0.515 120.409 119.914 -0.033 0.000 2.483 38 V HA 0.554 4.669 4.120 -0.008 0.000 0.295 38 V C -0.135 175.932 176.094 -0.045 0.000 1.035 38 V CA -0.526 61.751 62.300 -0.038 0.000 0.896 38 V CB 1.949 33.744 31.823 -0.047 0.000 0.986 38 V HN 0.327 nan 8.190 nan 0.000 0.447 39 D N 3.354 123.732 120.400 -0.037 0.000 2.396 39 D HA 0.215 4.850 4.640 -0.008 0.000 0.225 39 D C 0.955 177.228 176.300 -0.044 0.000 1.121 39 D CA -0.220 53.759 54.000 -0.035 0.000 0.853 39 D CB 1.013 41.803 40.800 -0.016 0.000 1.043 39 D HN 0.508 nan 8.370 nan 0.000 0.500 40 I N 3.228 123.752 120.570 -0.076 0.000 2.194 40 I HA -0.269 3.896 4.170 -0.008 0.000 0.246 40 I C 1.485 177.591 176.117 -0.018 0.000 1.093 40 I CA 1.307 62.544 61.300 -0.104 0.000 1.355 40 I CB 0.311 38.157 38.000 -0.257 0.000 1.046 40 I HN 0.403 nan 8.210 nan 0.000 0.413 41 E N 0.986 121.200 120.200 0.024 0.000 2.118 41 E HA -0.239 4.106 4.350 -0.008 0.000 0.195 41 E C 2.206 178.837 176.600 0.051 0.000 0.992 41 E CA 1.404 57.850 56.400 0.077 0.000 0.804 41 E CB -0.444 29.298 29.700 0.069 0.000 0.741 41 E HN 0.682 nan 8.360 nan 0.000 0.458 42 A N 0.810 123.643 122.820 0.023 0.000 1.930 42 A HA -0.115 4.200 4.320 -0.008 0.000 0.217 42 A C 2.598 180.190 177.584 0.012 0.000 1.175 42 A CA 1.333 53.381 52.037 0.018 0.000 0.627 42 A CB -0.474 18.529 19.000 0.005 0.000 0.815 42 A HN 0.142 nan 8.150 nan 0.000 0.443 43 V N -0.471 119.439 119.914 -0.007 0.000 2.323 43 V HA -0.190 3.925 4.120 -0.008 0.000 0.244 43 V C 2.702 178.801 176.094 0.008 0.000 1.041 43 V CA 2.375 64.655 62.300 -0.033 0.000 1.025 43 V CB -1.323 30.459 31.823 -0.068 0.000 0.656 43 V HN 0.571 nan 8.190 nan 0.000 0.451 44 T N 0.698 115.283 114.554 0.051 0.000 2.746 44 T HA -0.172 4.174 4.350 -0.008 0.000 0.267 44 T C 2.071 176.814 174.700 0.070 0.000 1.039 44 T CA 1.643 63.796 62.100 0.088 0.000 1.142 44 T CB -0.450 68.517 68.868 0.164 0.000 0.866 44 T HN 0.561 nan 8.240 nan 0.000 0.444 45 A N 1.584 124.442 122.820 0.063 0.000 1.933 45 A HA -0.127 4.188 4.320 -0.008 0.000 0.218 45 A C 2.261 179.883 177.584 0.065 0.000 1.175 45 A CA 1.521 53.592 52.037 0.057 0.000 0.628 45 A CB -0.360 18.671 19.000 0.051 0.000 0.814 45 A HN 0.469 nan 8.150 nan 0.000 0.444 46 K N -0.706 119.745 120.400 0.085 0.000 2.116 46 K HA 0.045 4.360 4.320 -0.008 0.000 0.203 46 K C 1.845 178.578 176.600 0.220 0.000 1.052 46 K CA 1.020 57.397 56.287 0.150 0.000 0.952 46 K CB -0.230 32.377 32.500 0.178 0.000 0.729 46 K HN 0.267 nan 8.250 nan 0.000 0.446 47 V N 3.011 123.037 119.914 0.187 0.000 2.343 47 V HA -0.256 3.859 4.120 -0.008 0.000 0.247 47 V C 2.121 178.265 176.094 0.085 0.000 1.051 47 V CA 2.127 64.543 62.300 0.195 0.000 1.036 47 V CB -0.628 31.251 31.823 0.094 0.000 0.654 47 V HN 0.464 nan 8.190 nan 0.000 0.451 48 E N -0.226 120.001 120.200 0.046 0.000 2.472 48 E HA -0.174 4.171 4.350 -0.008 0.000 0.200 48 E C 1.454 177.998 176.600 -0.093 0.000 1.046 48 E CA 0.655 57.068 56.400 0.020 0.000 0.871 48 E CB -0.093 29.636 29.700 0.048 0.000 0.806 48 E HN 0.408 nan 8.360 nan 0.000 0.533 49 K N 0.323 120.591 120.400 -0.220 0.000 2.374 49 K HA 0.143 4.458 4.320 -0.008 0.000 0.202 49 K C -0.447 175.509 176.600 -1.073 0.000 1.040 49 K CA -0.295 55.641 56.287 -0.586 0.000 1.085 49 K CB 0.225 32.599 32.500 -0.210 0.000 0.873 49 K HN 0.101 nan 8.250 nan 0.000 0.539 50 F N 1.769 121.254 119.950 -0.775 0.000 2.444 50 F HA 0.263 4.785 4.527 -0.008 0.000 0.360 50 F C -0.529 174.896 175.800 -0.626 0.000 1.106 50 F CA -0.708 56.881 58.000 -0.685 0.000 1.170 50 F CB 0.184 38.819 39.000 -0.608 0.000 1.113 50 F HN -0.226 nan 8.300 nan 0.000 0.521 51 F N 5.037 124.619 119.950 -0.612 0.000 2.538 51 F HA 0.694 5.216 4.527 -0.008 0.000 0.325 51 F C -0.470 175.091 175.800 -0.398 0.000 1.066 51 F CA -1.421 56.370 58.000 -0.348 0.000 0.946 51 F CB 1.601 40.469 39.000 -0.221 0.000 1.199 51 F HN 0.181 nan 8.300 nan 0.000 0.473 52 V N 1.706 121.665 119.914 0.076 0.000 2.733 52 V HA 0.830 4.945 4.120 -0.008 0.000 0.306 52 V C -0.754 175.387 176.094 0.078 0.000 1.084 52 V CA -0.826 61.540 62.300 0.109 0.000 0.905 52 V CB 1.469 33.407 31.823 0.191 0.000 1.010 52 V HN 1.054 nan 8.190 nan 0.000 0.424 53 A N 5.740 128.599 122.820 0.065 0.000 2.425 53 A HA 0.632 4.947 4.320 -0.008 0.000 0.249 53 A C -0.246 177.320 177.584 -0.030 0.000 1.084 53 A CA -0.072 51.968 52.037 0.005 0.000 0.781 53 A CB 0.677 19.685 19.000 0.013 0.000 1.019 53 A HN 1.111 nan 8.150 nan 0.000 0.490 54 V N 5.293 125.163 119.914 -0.073 0.000 2.427 54 V HA 0.377 4.492 4.120 -0.008 0.000 0.286 54 V C -1.953 174.011 176.094 -0.217 0.000 1.034 54 V CA -1.427 60.798 62.300 -0.124 0.000 0.893 54 V CB 1.670 33.431 31.823 -0.104 0.000 0.982 54 V HN 0.871 nan 8.190 nan 0.000 0.452 55 P HA 0.132 nan 4.420 nan 0.000 0.281 55 P C 0.761 177.725 177.300 -0.560 0.000 1.252 55 P CA -0.117 62.446 63.100 -0.894 0.000 0.778 55 P CB 1.409 32.086 31.700 -1.705 0.000 0.895 56 S N 2.942 118.536 115.700 -0.176 0.000 2.400 56 S HA -0.185 4.281 4.470 -0.008 0.000 0.232 56 S C 1.457 176.170 174.600 0.190 0.000 1.025 56 S CA 0.827 59.100 58.200 0.123 0.000 0.993 56 S CB -1.424 61.978 63.200 0.337 0.000 0.808 56 S HN 0.714 nan 8.310 nan 0.000 0.478 57 W N 1.507 122.944 121.300 0.228 0.000 3.180 57 W HA 0.608 5.264 4.660 -0.008 0.000 0.254 57 W C 1.642 178.239 176.519 0.130 0.000 1.318 57 W CA -0.352 57.099 57.345 0.176 0.000 1.608 57 W CB -0.587 29.051 29.460 0.297 0.000 1.124 57 W HN 0.191 nan 8.180 nan 0.000 0.694 58 G N 1.277 109.944 108.800 -0.220 0.000 2.683 58 G HA2 -0.082 3.873 3.960 -0.008 0.000 0.213 58 G HA3 -0.082 3.873 3.960 -0.008 0.000 0.213 58 G C 1.210 176.173 174.900 0.105 0.000 1.142 58 G CA 0.967 46.025 45.100 -0.069 0.000 0.793 58 G HN 0.387 nan 8.290 nan 0.000 0.534 59 V N -1.208 118.732 119.914 0.044 0.000 3.461 59 V HA 0.376 4.491 4.120 -0.008 0.000 0.267 59 V C 1.296 177.441 176.094 0.086 0.000 1.186 59 V CA 0.173 62.499 62.300 0.044 0.000 1.154 59 V CB -0.703 31.142 31.823 0.035 0.000 0.802 59 V HN 0.203 nan 8.190 nan 0.000 0.474 60 G N 0.034 108.899 108.800 0.108 0.000 2.425 60 G HA2 0.473 4.428 3.960 -0.008 0.000 0.302 60 G HA3 0.473 4.428 3.960 -0.008 0.000 0.302 60 G C -0.272 174.701 174.900 0.121 0.000 1.159 60 G CA -0.312 44.845 45.100 0.096 0.000 0.865 60 G HN 0.190 nan 8.290 nan 0.000 0.515 61 T N 0.703 115.320 114.554 0.105 0.000 2.888 61 T HA 0.439 4.784 4.350 -0.008 0.000 0.301 61 T C 1.004 175.763 174.700 0.098 0.000 1.001 61 T CA 0.549 62.723 62.100 0.123 0.000 1.147 61 T CB 1.025 69.963 68.868 0.117 0.000 0.931 61 T HN 0.705 nan 8.240 nan 0.000 0.541 62 G N 1.063 109.928 108.800 0.107 0.000 2.522 62 G HA2 0.704 4.659 3.960 -0.008 0.000 0.304 62 G HA3 0.704 4.659 3.960 -0.008 0.000 0.304 62 G C -0.065 174.877 174.900 0.070 0.000 1.210 62 G CA -0.395 44.747 45.100 0.070 0.000 0.960 62 G HN 0.971 nan 8.290 nan 0.000 0.497 63 G N -1.779 107.050 108.800 0.048 0.000 2.687 63 G HA2 0.717 4.672 3.960 -0.008 0.000 0.291 63 G HA3 0.717 4.672 3.960 -0.008 0.000 0.291 63 G C -0.443 174.490 174.900 0.054 0.000 1.420 63 G CA 0.312 45.440 45.100 0.046 0.000 0.796 63 G HN 1.105 nan 8.290 nan 0.000 0.485 64 T N -2.951 111.644 114.554 0.068 0.000 2.905 64 T HA 0.446 4.791 4.350 -0.008 0.000 0.283 64 T C 1.401 176.103 174.700 0.003 0.000 1.031 64 T CA -0.286 61.865 62.100 0.085 0.000 1.002 64 T CB 1.708 70.702 68.868 0.210 0.000 1.200 64 T HN 0.794 nan 8.240 nan 0.000 0.560 65 R N -0.575 119.867 120.500 -0.097 0.000 2.285 65 R HA 0.093 4.428 4.340 -0.008 0.000 0.213 65 R C 0.967 177.043 176.300 -0.374 0.000 1.068 65 R CA 1.098 57.043 56.100 -0.257 0.000 1.004 65 R CB -0.701 29.378 30.300 -0.369 0.000 0.873 65 R HN 0.523 nan 8.270 nan 0.000 0.467 66 F N 0.790 120.741 119.950 0.002 0.000 2.446 66 F HA 0.411 4.934 4.527 -0.008 0.000 0.292 66 F C 1.111 176.872 175.800 -0.064 0.000 1.096 66 F CA 0.496 58.492 58.000 -0.007 0.000 1.438 66 F CB 0.390 39.405 39.000 0.024 0.000 1.107 66 F HN 0.201 nan 8.300 nan 0.000 0.546 67 A N -0.295 122.551 122.820 0.044 0.000 2.567 67 A HA 0.671 4.986 4.320 -0.008 0.000 0.291 67 A C -1.260 176.122 177.584 -0.338 0.000 1.048 67 A CA -0.829 51.063 52.037 -0.243 0.000 0.661 67 A CB 1.110 19.825 19.000 -0.474 0.000 1.288 67 A HN 0.061 nan 8.150 nan 0.000 0.424 68 R N 0.423 120.610 120.500 -0.522 0.000 2.514 68 R HA 0.647 4.982 4.340 -0.008 0.000 0.296 68 R C -2.176 173.853 176.300 -0.452 0.000 1.012 68 R CA -0.435 55.470 56.100 -0.325 0.000 0.897 68 R CB 0.801 31.013 30.300 -0.147 0.000 1.184 68 R HN 0.560 nan 8.270 nan 0.000 0.440 69 F N 5.955 125.935 119.950 0.050 0.000 2.310 69 F HA 0.352 4.874 4.527 -0.008 0.000 0.365 69 F C -1.572 174.255 175.800 0.046 0.000 1.080 69 F CA -2.084 55.944 58.000 0.046 0.000 1.187 69 F CB 1.016 40.044 39.000 0.047 0.000 1.465 69 F HN 0.296 nan 8.300 nan 0.000 0.496 70 P HA 0.187 nan 4.420 nan 0.000 0.269 70 P C 0.295 177.668 177.300 0.121 0.000 1.215 70 P CA 0.061 63.229 63.100 0.114 0.000 0.780 70 P CB 1.437 33.178 31.700 0.068 0.000 0.898 71 G N 1.034 109.896 108.800 0.104 0.000 2.583 71 G HA2 0.544 4.499 3.960 -0.008 0.000 0.280 71 G HA3 0.544 4.499 3.960 -0.008 0.000 0.280 71 G C -0.307 174.636 174.900 0.072 0.000 1.376 71 G CA -0.421 44.733 45.100 0.092 0.000 1.043 71 G HN 0.662 nan 8.290 nan 0.000 0.538 72 T N -3.346 111.246 114.554 0.063 0.000 2.882 72 T HA 0.449 4.794 4.350 -0.008 0.000 0.287 72 T C 1.212 175.938 174.700 0.043 0.000 1.014 72 T CA 0.709 62.836 62.100 0.045 0.000 1.049 72 T CB 1.056 69.942 68.868 0.031 0.000 1.001 72 T HN 2.157 nan 8.240 nan 0.000 0.525 73 G N 1.395 110.210 108.800 0.025 0.000 2.323 73 G HA2 -0.199 3.756 3.960 -0.008 0.000 0.292 73 G HA3 -0.199 3.756 3.960 -0.008 0.000 0.292 73 G C -0.062 174.864 174.900 0.043 0.000 1.040 73 G CA -0.166 44.944 45.100 0.016 0.000 0.942 73 G HN 0.885 nan 8.290 nan 0.000 0.506 74 E N 0.901 121.131 120.200 0.049 0.000 2.376 74 E HA 0.163 4.508 4.350 -0.008 0.000 0.266 74 E C -1.724 174.911 176.600 0.059 0.000 1.009 74 E CA -1.247 55.189 56.400 0.059 0.000 0.902 74 E CB 0.897 30.627 29.700 0.050 0.000 0.972 74 E HN 0.373 nan 8.360 nan 0.000 0.439 75 P HA 0.143 nan 4.420 nan 0.000 0.276 75 P C -0.450 176.890 177.300 0.067 0.000 1.235 75 P CA -0.245 62.905 63.100 0.082 0.000 0.772 75 P CB 0.762 32.524 31.700 0.103 0.000 0.871 76 R N 2.272 122.814 120.500 0.069 0.000 2.388 76 R HA 0.643 4.978 4.340 -0.008 0.000 0.314 76 R C 0.498 176.841 176.300 0.073 0.000 0.959 76 R CA -0.304 55.830 56.100 0.056 0.000 0.851 76 R CB 1.159 31.488 30.300 0.049 0.000 1.168 76 R HN 0.914 nan 8.270 nan 0.000 0.472 77 G N 1.705 110.538 108.800 0.055 0.000 2.690 77 G HA2 -0.245 3.710 3.960 -0.008 0.000 0.686 77 G HA3 -0.245 3.710 3.960 -0.008 0.000 0.686 77 G C 0.397 175.309 174.900 0.021 0.000 1.277 77 G CA -0.372 44.753 45.100 0.041 0.000 0.799 77 G HN 0.497 nan 8.290 nan 0.000 0.613 78 I N 0.493 121.007 120.570 -0.094 0.000 2.454 78 I HA 0.068 4.233 4.170 -0.008 0.000 0.254 78 I C 2.327 178.390 176.117 -0.090 0.000 1.156 78 I CA 1.517 62.747 61.300 -0.117 0.000 1.433 78 I CB -0.499 37.361 38.000 -0.232 0.000 1.082 78 I HN 0.503 nan 8.210 nan 0.000 0.432 79 F N 0.590 120.608 119.950 0.113 0.000 2.163 79 F HA -0.122 4.400 4.527 -0.008 0.000 0.297 79 F C 2.352 178.211 175.800 0.098 0.000 1.094 79 F CA 1.279 59.340 58.000 0.102 0.000 1.290 79 F CB -1.172 37.877 39.000 0.082 0.000 1.017 79 F HN 0.089 nan 8.300 nan 0.000 0.483 80 D N 0.293 120.846 120.400 0.255 0.000 2.117 80 D HA -0.119 4.516 4.640 -0.008 0.000 0.198 80 D C 2.133 178.532 176.300 0.165 0.000 0.982 80 D CA 1.130 55.241 54.000 0.185 0.000 0.828 80 D CB -0.243 40.642 40.800 0.140 0.000 0.967 80 D HN 0.224 nan 8.370 nan 0.000 0.464 81 K N 0.166 120.651 120.400 0.143 0.000 2.057 81 K HA -0.044 4.271 4.320 -0.008 0.000 0.207 81 K C 2.292 178.966 176.600 0.123 0.000 1.049 81 K CA 0.581 56.943 56.287 0.126 0.000 0.931 81 K CB -0.134 32.440 32.500 0.124 0.000 0.714 81 K HN 0.148 nan 8.250 nan 0.000 0.440 82 L N 1.179 122.489 121.223 0.145 0.000 2.083 82 L HA -0.218 4.117 4.340 -0.008 0.000 0.209 82 L C 1.904 178.840 176.870 0.109 0.000 1.083 82 L CA 1.042 55.962 54.840 0.133 0.000 0.752 82 L CB -0.460 41.715 42.059 0.194 0.000 0.899 82 L HN 0.206 nan 8.230 nan 0.000 0.433 83 D N 0.096 120.586 120.400 0.150 0.000 2.123 83 D HA -0.182 4.453 4.640 -0.008 0.000 0.196 83 D C 1.734 178.125 176.300 0.151 0.000 0.992 83 D CA 1.278 55.371 54.000 0.154 0.000 0.833 83 D CB -0.103 40.815 40.800 0.197 0.000 0.954 83 D HN 0.325 nan 8.370 nan 0.000 0.455 84 D N -0.460 120.036 120.400 0.160 0.000 2.162 84 D HA -0.054 4.581 4.640 -0.008 0.000 0.203 84 D C 2.184 178.483 176.300 -0.002 0.000 0.967 84 D CA 0.303 54.380 54.000 0.128 0.000 0.840 84 D CB -0.512 40.390 40.800 0.171 0.000 0.972 84 D HN 0.201 nan 8.370 nan 0.000 0.482 85 C N 1.208 120.510 119.300 0.004 0.000 2.422 85 C HA -0.041 4.414 4.460 -0.008 0.000 0.279 85 C C 2.872 177.817 174.990 -0.075 0.000 1.305 85 C CA 0.746 59.738 59.018 -0.045 0.000 1.757 85 C CB -0.969 26.753 27.740 -0.030 0.000 1.962 85 C HN 0.359 nan 8.230 nan 0.000 0.499 86 A N 0.230 123.013 122.820 -0.061 0.000 1.978 86 A HA -0.104 4.211 4.320 -0.008 0.000 0.220 86 A C 2.248 179.766 177.584 -0.110 0.000 1.170 86 A CA 2.067 54.052 52.037 -0.086 0.000 0.636 86 A CB -0.603 18.360 19.000 -0.062 0.000 0.810 86 A HN 0.393 nan 8.150 nan 0.000 0.448 87 V N 0.318 120.141 119.914 -0.152 0.000 2.295 87 V HA -0.282 3.833 4.120 -0.008 0.000 0.246 87 V C 2.408 178.413 176.094 -0.149 0.000 1.049 87 V CA 2.086 64.259 62.300 -0.211 0.000 1.024 87 V CB -0.727 30.854 31.823 -0.405 0.000 0.648 87 V HN 0.603 nan 8.190 nan 0.000 0.447 88 I N 0.040 120.519 120.570 -0.151 0.000 2.226 88 I HA -0.287 3.878 4.170 -0.008 0.000 0.245 88 I C 2.637 178.701 176.117 -0.089 0.000 1.100 88 I CA 1.807 63.028 61.300 -0.133 0.000 1.374 88 I CB -0.458 37.463 38.000 -0.132 0.000 1.057 88 I HN 0.356 nan 8.210 nan 0.000 0.413 89 Q N 1.277 121.024 119.800 -0.089 0.000 2.079 89 Q HA -0.249 4.086 4.340 -0.008 0.000 0.200 89 Q C 2.144 178.113 176.000 -0.052 0.000 0.974 89 Q CA 1.758 57.514 55.803 -0.078 0.000 0.840 89 Q CB -0.409 28.260 28.738 -0.115 0.000 0.898 89 Q HN 0.490 nan 8.270 nan 0.000 0.430 90 Q N -0.609 119.161 119.800 -0.049 0.000 2.084 90 Q HA -0.123 4.212 4.340 -0.008 0.000 0.202 90 Q C 1.947 177.957 176.000 0.018 0.000 0.978 90 Q CA 1.581 57.384 55.803 -0.000 0.000 0.844 90 Q CB -0.034 28.721 28.738 0.028 0.000 0.898 90 Q HN 0.515 nan 8.270 nan 0.000 0.426 91 L N -0.458 120.762 121.223 -0.004 0.000 2.209 91 L HA -0.047 4.289 4.340 -0.008 0.000 0.207 91 L C 2.485 179.357 176.870 0.003 0.000 1.094 91 L CA 1.475 56.317 54.840 0.004 0.000 0.790 91 L CB -0.277 41.780 42.059 -0.003 0.000 0.932 91 L HN 0.369 nan 8.230 nan 0.000 0.447 92 T N -5.165 109.386 114.554 -0.004 0.000 3.023 92 T HA 0.070 4.415 4.350 -0.008 0.000 0.249 92 T C 1.153 175.881 174.700 0.047 0.000 1.050 92 T CA -0.359 61.749 62.100 0.012 0.000 1.088 92 T CB 0.257 69.126 68.868 0.001 0.000 0.946 92 T HN 0.090 nan 8.240 nan 0.000 0.480 93 R N 0.373 120.899 120.500 0.043 0.000 3.863 93 R HA -0.159 4.176 4.340 -0.008 0.000 0.313 93 R C 0.895 177.309 176.300 0.191 0.000 1.202 93 R CA 0.897 57.046 56.100 0.082 0.000 0.852 93 R CB -2.412 27.948 30.300 0.100 0.000 1.292 93 R HN 0.713 nan 8.270 nan 0.000 0.519 94 A N -0.255 122.660 122.820 0.158 0.000 2.431 94 A HA 0.165 4.480 4.320 -0.008 0.000 0.239 94 A C 0.884 178.591 177.584 0.206 0.000 1.230 94 A CA 0.881 53.079 52.037 0.269 0.000 0.928 94 A CB 0.469 19.569 19.000 0.165 0.000 1.006 94 A HN 0.303 nan 8.150 nan 0.000 0.520 95 T N -2.626 111.955 114.554 0.046 0.000 3.585 95 T HA 0.342 4.687 4.350 -0.008 0.000 0.252 95 T C -1.876 172.737 174.700 -0.145 0.000 1.382 95 T CA -0.960 61.119 62.100 -0.036 0.000 1.584 95 T CB 1.032 69.876 68.868 -0.040 0.000 0.892 95 T HN 0.095 nan 8.240 nan 0.000 0.671 96 P HA 0.016 nan 4.420 nan 0.000 0.223 96 P C -0.203 176.920 177.300 -0.295 0.000 1.151 96 P CA 0.497 63.386 63.100 -0.351 0.000 0.787 96 P CB 0.261 31.595 31.700 -0.610 0.000 0.788 97 N N -0.241 118.318 118.700 -0.236 0.000 2.319 97 N HA 0.330 5.065 4.740 -0.008 0.000 0.305 97 N C -0.788 174.642 175.510 -0.133 0.000 1.103 97 N CA -0.594 52.335 53.050 -0.202 0.000 0.815 97 N CB 2.752 41.152 38.487 -0.145 0.000 1.288 97 N HN -0.232 nan 8.380 nan 0.000 0.493 98 V N 0.459 120.301 119.914 -0.120 0.000 2.581 98 V HA 0.373 4.488 4.120 -0.008 0.000 0.303 98 V C 0.274 176.450 176.094 0.136 0.000 1.041 98 V CA -0.654 61.643 62.300 -0.005 0.000 0.907 98 V CB 1.894 33.732 31.823 0.025 0.000 0.994 98 V HN 0.600 nan 8.190 nan 0.000 0.442 99 S N 3.868 119.639 115.700 0.118 0.000 2.442 99 S HA 0.699 5.164 4.470 -0.008 0.000 0.297 99 S C -0.566 174.255 174.600 0.368 0.000 1.131 99 S CA -0.502 57.829 58.200 0.218 0.000 1.092 99 S CB 0.306 63.608 63.200 0.171 0.000 0.998 99 S HN 0.509 nan 8.310 nan 0.000 0.478 100 L N 4.246 125.687 121.223 0.363 0.000 2.360 100 L HA 0.529 4.864 4.340 -0.008 0.000 0.271 100 L C 0.057 177.145 176.870 0.363 0.000 1.057 100 L CA -0.858 54.205 54.840 0.371 0.000 0.803 100 L CB 0.995 43.161 42.059 0.179 0.000 1.207 100 L HN 0.581 nan 8.230 nan 0.000 0.445 101 H N 3.306 122.559 119.070 0.305 0.000 2.547 101 H HA 0.466 5.017 4.556 -0.008 0.000 0.342 101 H C -1.012 174.299 175.328 -0.029 0.000 1.048 101 H CA -0.549 55.518 56.048 0.032 0.000 1.204 101 H CB 1.752 31.418 29.762 -0.160 0.000 1.493 101 H HN 0.229 nan 8.280 nan 0.000 0.511 102 I N 6.687 127.276 120.570 0.032 0.000 2.460 102 I HA 0.198 4.363 4.170 -0.008 0.000 0.298 102 I C -1.643 174.483 176.117 0.015 0.000 0.989 102 I CA -2.714 58.612 61.300 0.042 0.000 1.173 102 I CB 1.765 39.757 38.000 -0.014 0.000 1.338 102 I HN 0.458 nan 8.210 nan 0.000 0.456 103 P HA -0.018 nan 4.420 nan 0.000 0.253 103 P C 1.025 178.439 177.300 0.189 0.000 1.260 103 P CA 0.367 63.519 63.100 0.086 0.000 0.800 103 P CB 0.197 31.945 31.700 0.081 0.000 1.162 104 W N 1.828 123.171 121.300 0.072 0.000 2.321 104 W HA -0.099 4.556 4.660 -0.008 0.000 0.306 104 W C 0.919 177.470 176.519 0.053 0.000 1.217 104 W CA 1.064 58.442 57.345 0.055 0.000 1.257 104 W CB -1.656 27.840 29.460 0.059 0.000 1.145 104 W HN 0.109 nan 8.180 nan 0.000 0.509 105 D N -0.104 120.476 120.400 0.300 0.000 2.491 105 D HA 0.034 4.669 4.640 -0.008 0.000 0.228 105 D C 0.204 176.521 176.300 0.029 0.000 1.183 105 D CA 0.045 54.130 54.000 0.141 0.000 0.827 105 D CB -0.296 40.603 40.800 0.166 0.000 0.989 105 D HN 0.047 nan 8.370 nan 0.000 0.494 106 K N 1.162 121.593 120.400 0.051 0.000 2.451 106 K HA 0.325 4.640 4.320 -0.008 0.000 0.280 106 K C -0.426 176.158 176.600 -0.027 0.000 1.020 106 K CA 0.065 56.360 56.287 0.013 0.000 1.008 106 K CB 0.427 32.951 32.500 0.041 0.000 0.917 106 K HN 0.112 nan 8.250 nan 0.000 0.478 107 A N 3.506 126.305 122.820 -0.034 0.000 2.567 107 A HA 0.178 4.493 4.320 -0.008 0.000 0.291 107 A C -1.676 175.925 177.584 0.029 0.000 1.048 107 A CA -0.932 51.099 52.037 -0.008 0.000 0.661 107 A CB 0.766 19.687 19.000 -0.133 0.000 1.288 107 A HN 0.800 nan 8.150 nan 0.000 0.424 108 D N 1.143 121.598 120.400 0.090 0.000 2.472 108 D HA 0.318 4.953 4.640 -0.008 0.000 0.248 108 D C -1.442 174.892 176.300 0.056 0.000 1.174 108 D CA -0.629 53.413 54.000 0.071 0.000 0.883 108 D CB 0.875 41.730 40.800 0.092 0.000 1.149 108 D HN 0.128 nan 8.370 nan 0.000 0.488 109 P HA -0.232 nan 4.420 nan 0.000 0.216 109 P C 0.875 178.186 177.300 0.018 0.000 1.157 109 P CA 1.709 64.799 63.100 -0.017 0.000 0.880 109 P CB 0.146 31.831 31.700 -0.025 0.000 0.791 110 K N -0.373 120.050 120.400 0.038 0.000 2.063 110 K HA -0.194 4.121 4.320 -0.008 0.000 0.208 110 K C 2.139 178.791 176.600 0.086 0.000 1.048 110 K CA 1.364 57.684 56.287 0.054 0.000 0.928 110 K CB -0.412 32.113 32.500 0.043 0.000 0.713 110 K HN 0.292 nan 8.250 nan 0.000 0.442 111 E N 0.866 121.134 120.200 0.113 0.000 2.106 111 E HA -0.115 4.230 4.350 -0.008 0.000 0.192 111 E C 2.116 178.878 176.600 0.269 0.000 0.984 111 E CA 0.602 57.103 56.400 0.167 0.000 0.806 111 E CB 0.047 29.878 29.700 0.219 0.000 0.750 111 E HN 0.226 nan 8.360 nan 0.000 0.458 112 L N 0.651 122.014 121.223 0.234 0.000 1.994 112 L HA -0.209 4.126 4.340 -0.008 0.000 0.208 112 L C 2.564 179.603 176.870 0.281 0.000 1.071 112 L CA 1.119 56.090 54.840 0.218 0.000 0.745 112 L CB -0.308 41.707 42.059 -0.075 0.000 0.892 112 L HN 0.017 nan 8.230 nan 0.000 0.431 113 K N 0.457 120.967 120.400 0.183 0.000 2.063 113 K HA -0.180 4.135 4.320 -0.008 0.000 0.208 113 K C 1.951 178.695 176.600 0.240 0.000 1.048 113 K CA 1.728 58.187 56.287 0.287 0.000 0.928 113 K CB -0.426 32.168 32.500 0.156 0.000 0.713 113 K HN 0.287 nan 8.250 nan 0.000 0.442 114 A N 0.378 123.299 122.820 0.168 0.000 1.902 114 A HA -0.148 4.167 4.320 -0.008 0.000 0.217 114 A C 2.186 179.842 177.584 0.120 0.000 1.181 114 A CA 1.866 53.971 52.037 0.115 0.000 0.623 114 A CB -0.560 18.487 19.000 0.079 0.000 0.818 114 A HN 0.286 nan 8.150 nan 0.000 0.443 115 R N 0.060 120.671 120.500 0.185 0.000 2.092 115 R HA -0.025 4.310 4.340 -0.008 0.000 0.231 115 R C 2.132 178.520 176.300 0.147 0.000 1.119 115 R CA 1.706 57.913 56.100 0.179 0.000 0.970 115 R CB -1.325 29.164 30.300 0.317 0.000 0.864 115 R HN 0.407 nan 8.270 nan 0.000 0.440 116 G N 0.237 109.159 108.800 0.203 0.000 2.421 116 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.216 116 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.216 116 G C 1.001 175.864 174.900 -0.062 0.000 1.171 116 G CA 0.934 46.033 45.100 -0.002 0.000 0.775 116 G HN 0.324 nan 8.290 nan 0.000 0.543 117 D N 1.155 121.558 120.400 0.004 0.000 2.123 117 D HA -0.083 4.552 4.640 -0.008 0.000 0.196 117 D C 2.792 179.064 176.300 -0.047 0.000 0.992 117 D CA 1.303 55.287 54.000 -0.027 0.000 0.833 117 D CB -0.459 40.347 40.800 0.010 0.000 0.954 117 D HN 0.320 nan 8.370 nan 0.000 0.455 118 A N 0.460 123.266 122.820 -0.024 0.000 1.930 118 A HA -0.074 4.241 4.320 -0.008 0.000 0.217 118 A C 2.285 179.817 177.584 -0.086 0.000 1.175 118 A CA 0.803 52.814 52.037 -0.043 0.000 0.627 118 A CB -0.561 18.430 19.000 -0.015 0.000 0.815 118 A HN 0.223 nan 8.150 nan 0.000 0.443 119 L N -1.424 119.751 121.223 -0.080 0.000 2.558 119 L HA 0.208 4.543 4.340 -0.008 0.000 0.225 119 L C 1.515 178.285 176.870 -0.168 0.000 1.128 119 L CA 0.502 55.273 54.840 -0.115 0.000 0.868 119 L CB -0.154 41.865 42.059 -0.066 0.000 1.006 119 L HN 0.567 nan 8.230 nan 0.000 0.454 120 G N 1.016 109.717 108.800 -0.166 0.000 2.171 120 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.238 120 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.238 120 G C -0.208 174.566 174.900 -0.210 0.000 1.039 120 G CA -0.181 44.809 45.100 -0.183 0.000 0.759 120 G HN 0.210 nan 8.290 nan 0.000 0.501 121 L N -0.240 120.839 121.223 -0.240 0.000 2.362 121 L HA 0.809 5.144 4.340 -0.008 0.000 0.271 121 L C 0.976 177.558 176.870 -0.481 0.000 1.002 121 L CA -0.561 54.080 54.840 -0.333 0.000 0.818 121 L CB 2.029 43.892 42.059 -0.326 0.000 1.298 121 L HN 0.235 nan 8.230 nan 0.000 0.420 122 G N 0.692 109.201 108.800 -0.485 0.000 2.705 122 G HA2 0.715 4.670 3.960 -0.008 0.000 0.299 122 G HA3 0.715 4.670 3.960 -0.008 0.000 0.299 122 G C -1.480 173.004 174.900 -0.694 0.000 1.315 122 G CA -0.368 44.436 45.100 -0.493 0.000 1.045 122 G HN 0.255 nan 8.290 nan 0.000 0.517 123 F N -0.570 119.357 119.950 -0.039 0.000 2.493 123 F HA 0.405 4.927 4.527 -0.008 0.000 0.329 123 F C 0.247 176.022 175.800 -0.042 0.000 1.126 123 F CA -0.720 57.267 58.000 -0.021 0.000 0.937 123 F CB 2.322 41.324 39.000 0.005 0.000 1.146 123 F HN 0.494 nan 8.300 nan 0.000 0.442 124 D N 1.077 121.565 120.400 0.146 0.000 2.475 124 D HA 0.647 5.282 4.640 -0.008 0.000 0.286 124 D C -0.240 176.100 176.300 0.067 0.000 1.205 124 D CA -0.229 53.811 54.000 0.067 0.000 1.092 124 D CB 0.700 41.537 40.800 0.062 0.000 1.147 124 D HN 0.637 nan 8.370 nan 0.000 0.575 125 A N 0.358 123.225 122.820 0.077 0.000 2.531 125 A HA 0.226 4.541 4.320 -0.008 0.000 0.236 125 A C -0.023 177.632 177.584 0.118 0.000 1.062 125 A CA 0.104 52.187 52.037 0.076 0.000 0.760 125 A CB -0.067 19.076 19.000 0.239 0.000 0.995 125 A HN 0.433 nan 8.150 nan 0.000 0.501 126 M N 2.206 121.856 119.600 0.083 0.000 2.250 126 M HA 0.215 4.690 4.480 -0.008 0.000 0.344 126 M C -0.037 176.295 176.300 0.052 0.000 1.150 126 M CA 0.085 55.438 55.300 0.088 0.000 1.147 126 M CB 0.327 32.994 32.600 0.111 0.000 1.498 126 M HN 0.649 nan 8.290 nan 0.000 0.461 127 N N 1.204 119.859 118.700 -0.074 0.000 2.442 127 N HA 0.292 5.027 4.740 -0.008 0.000 0.274 127 N C -0.767 174.480 175.510 -0.438 0.000 1.002 127 N CA -0.171 52.699 53.050 -0.300 0.000 0.910 127 N CB 1.731 39.834 38.487 -0.639 0.000 1.244 127 N HN 0.637 nan 8.380 nan 0.000 0.492 128 S N 1.693 117.272 115.700 -0.202 0.000 2.632 128 S HA 0.315 4.780 4.470 -0.008 0.000 0.267 128 S C 0.078 174.687 174.600 0.015 0.000 1.276 128 S CA -0.659 57.512 58.200 -0.048 0.000 0.998 128 S CB 1.447 64.651 63.200 0.007 0.000 0.953 128 S HN 0.554 nan 8.310 nan 0.000 0.547 129 N N 0.670 119.425 118.700 0.093 0.000 2.648 129 N HA 0.236 4.971 4.740 -0.008 0.000 0.261 129 N C -0.689 174.366 175.510 -0.759 0.000 1.138 129 N CA -0.372 52.373 53.050 -0.509 0.000 0.804 129 N CB 1.207 39.240 38.487 -0.757 0.000 1.237 129 N HN 0.844 nan 8.380 nan 0.000 0.532 130 T N -0.075 114.072 114.554 -0.678 0.000 3.355 130 T HA 0.231 4.576 4.350 -0.008 0.000 0.276 130 T C 0.374 174.685 174.700 -0.649 0.000 1.003 130 T CA -0.498 61.051 62.100 -0.917 0.000 0.943 130 T CB -1.222 67.002 68.868 -1.074 0.000 1.158 130 T HN 0.255 nan 8.240 nan 0.000 0.513 131 F N 0.313 120.093 119.950 -0.283 0.000 2.683 131 F HA 0.669 5.190 4.527 -0.009 0.000 0.306 131 F C 0.123 175.911 175.800 -0.019 0.000 1.102 131 F CA -1.119 56.765 58.000 -0.193 0.000 1.244 131 F CB -0.232 38.614 39.000 -0.257 0.000 1.029 131 F HN 0.314 nan 8.300 nan 0.000 0.545 132 S N -1.299 114.337 115.700 -0.108 0.000 2.565 132 S HA 0.481 4.946 4.470 -0.008 0.000 0.269 132 S C -1.786 172.837 174.600 0.038 0.000 1.153 132 S CA -0.937 57.279 58.200 0.027 0.000 0.835 132 S CB 2.055 65.279 63.200 0.039 0.000 1.122 132 S HN 0.010 nan 8.310 nan 0.000 0.462 133 D N 1.304 121.719 120.400 0.026 0.000 2.198 133 D HA 0.684 5.319 4.640 -0.008 0.000 0.245 133 D C 0.040 176.314 176.300 -0.043 0.000 1.079 133 D CA 0.012 53.985 54.000 -0.045 0.000 0.854 133 D CB 1.718 42.466 40.800 -0.088 0.000 1.148 133 D HN 0.864 nan 8.370 nan 0.000 0.456 134 A N 3.061 125.838 122.820 -0.072 0.000 2.295 134 A HA 0.625 4.940 4.320 -0.008 0.000 0.318 134 A C -2.318 175.236 177.584 -0.050 0.000 1.134 134 A CA -1.334 50.679 52.037 -0.040 0.000 0.827 134 A CB 0.272 19.247 19.000 -0.042 0.000 1.136 134 A HN 0.320 nan 8.150 nan 0.000 0.493 135 P HA 0.283 nan 4.420 nan 0.000 0.266 135 P C 1.030 178.303 177.300 -0.046 0.000 1.195 135 P CA 1.817 64.898 63.100 -0.032 0.000 0.768 135 P CB 0.627 32.319 31.700 -0.012 0.000 0.838 136 G N 1.176 109.941 108.800 -0.058 0.000 2.212 136 G HA2 -0.325 3.630 3.960 -0.008 0.000 0.266 136 G HA3 -0.325 3.630 3.960 -0.008 0.000 0.266 136 G C 0.360 175.201 174.900 -0.099 0.000 0.978 136 G CA 0.096 45.155 45.100 -0.068 0.000 0.632 136 G HN 0.678 nan 8.290 nan 0.000 0.537 137 Q N 0.322 120.049 119.800 -0.121 0.000 2.286 137 Q HA 0.497 4.832 4.340 -0.008 0.000 0.290 137 Q C 1.786 177.651 176.000 -0.224 0.000 1.049 137 Q CA 0.692 56.390 55.803 -0.174 0.000 0.923 137 Q CB 0.654 29.259 28.738 -0.222 0.000 1.183 137 Q HN 0.748 nan 8.270 nan 0.000 0.383 138 A N 5.251 127.908 122.820 -0.272 0.000 1.930 138 A HA -0.080 4.236 4.320 -0.008 0.000 0.217 138 A C 0.180 177.366 177.584 -0.663 0.000 1.175 138 A CA 1.063 52.831 52.037 -0.448 0.000 0.627 138 A CB -0.001 18.701 19.000 -0.497 0.000 0.815 138 A HN 0.804 nan 8.150 nan 0.000 0.443 139 H N -0.911 118.014 119.070 -0.242 0.000 2.600 139 H HA 0.430 4.982 4.556 -0.007 0.000 0.357 139 H C -0.737 174.320 175.328 -0.452 0.000 1.106 139 H CA -0.544 55.330 56.048 -0.289 0.000 1.193 139 H CB 1.569 31.162 29.762 -0.281 0.000 1.594 139 H HN 0.221 nan 8.280 nan 0.000 0.526 140 S N 1.560 117.130 115.700 -0.218 0.000 2.584 140 S HA 0.108 4.573 4.470 -0.008 0.000 0.273 140 S C 0.050 174.519 174.600 -0.218 0.000 1.311 140 S CA -0.384 57.659 58.200 -0.262 0.000 1.034 140 S CB 0.271 63.400 63.200 -0.117 0.000 0.939 140 S HN 0.451 nan 8.310 nan 0.000 0.513 141 Y N 2.724 123.007 120.300 -0.029 0.000 2.493 141 Y HA 0.301 4.846 4.550 -0.009 0.000 0.275 141 Y C 1.819 177.722 175.900 0.005 0.000 1.183 141 Y CA -0.471 57.635 58.100 0.010 0.000 1.258 141 Y CB -0.464 37.969 38.460 -0.047 0.000 1.108 141 Y HN 0.736 nan 8.280 nan 0.000 0.521 142 K N 0.076 120.489 120.400 0.021 0.000 2.059 142 K HA -0.232 4.083 4.320 -0.008 0.000 0.212 142 K C 0.287 176.743 176.600 -0.240 0.000 1.050 142 K CA 2.001 58.160 56.287 -0.213 0.000 0.927 142 K CB -0.197 31.994 32.500 -0.515 0.000 0.714 142 K HN 0.311 nan 8.250 nan 0.000 0.447 143 Y N -0.284 120.125 120.300 0.181 0.000 2.571 143 Y HA 0.353 4.900 4.550 -0.005 0.000 0.275 143 Y C 0.620 176.522 175.900 0.004 0.000 1.179 143 Y CA 0.125 58.251 58.100 0.042 0.000 1.242 143 Y CB 0.995 39.400 38.460 -0.092 0.000 1.126 143 Y HN 0.309 nan 8.280 nan 0.000 0.524 144 G N -0.719 108.250 108.800 0.281 0.000 2.353 144 G HA2 0.235 4.190 3.960 -0.008 0.000 0.424 144 G HA3 0.235 4.190 3.960 -0.008 0.000 0.424 144 G C -0.035 175.079 174.900 0.357 0.000 1.320 144 G CA -0.229 45.009 45.100 0.230 0.000 0.995 144 G HN 0.273 nan 8.290 nan 0.000 0.580 145 S N -1.259 114.539 115.700 0.163 0.000 4.163 145 S HA 0.343 4.808 4.470 -0.008 0.000 0.164 145 S C 1.997 176.639 174.600 0.070 0.000 0.896 145 S CA 0.581 58.802 58.200 0.034 0.000 1.125 145 S CB -0.245 62.646 63.200 -0.515 0.000 1.698 145 S HN 0.870 nan 8.310 nan 0.000 0.817 146 L N 2.800 124.021 121.223 -0.003 0.000 2.275 146 L HA 0.090 4.425 4.340 -0.008 0.000 0.215 146 L C 2.077 179.004 176.870 0.094 0.000 1.119 146 L CA 1.429 56.277 54.840 0.013 0.000 0.790 146 L CB -0.448 41.578 42.059 -0.054 0.000 0.919 146 L HN 0.708 nan 8.230 nan 0.000 0.443 147 S N -3.242 112.557 115.700 0.164 0.000 2.650 147 S HA 0.054 4.519 4.470 -0.008 0.000 0.240 147 S C 0.653 175.349 174.600 0.159 0.000 1.007 147 S CA -0.614 57.694 58.200 0.180 0.000 0.984 147 S CB -0.287 63.044 63.200 0.219 0.000 0.910 147 S HN 0.293 nan 8.310 nan 0.000 0.509 148 H N 2.839 121.961 119.070 0.087 0.000 2.948 148 H HA 0.058 4.610 4.556 -0.007 0.000 0.351 148 H C 1.623 176.987 175.328 0.060 0.000 1.079 148 H CA 1.689 57.794 56.048 0.095 0.000 1.407 148 H CB 1.491 31.322 29.762 0.115 0.000 1.373 148 H HN 0.463 nan 8.280 nan 0.000 0.605 149 T N 1.050 115.637 114.554 0.054 0.000 2.962 149 T HA -0.162 4.183 4.350 -0.008 0.000 0.270 149 T C 0.917 175.727 174.700 0.184 0.000 1.088 149 T CA 0.596 62.748 62.100 0.088 0.000 1.127 149 T CB -0.076 68.781 68.868 -0.017 0.000 0.883 149 T HN 0.436 nan 8.240 nan 0.000 0.493 150 N N 1.011 119.965 118.700 0.423 0.000 2.422 150 N HA 0.534 5.269 4.740 -0.008 0.000 0.264 150 N C 1.121 176.631 175.510 0.001 0.000 1.063 150 N CA 0.321 53.456 53.050 0.141 0.000 0.959 150 N CB 1.134 39.636 38.487 0.026 0.000 1.087 150 N HN 0.191 nan 8.380 nan 0.000 0.483 151 A N 4.157 126.958 122.820 -0.032 0.000 1.883 151 A HA -0.152 4.163 4.320 -0.008 0.000 0.217 151 A C 2.099 179.612 177.584 -0.118 0.000 1.186 151 A CA 2.038 54.044 52.037 -0.053 0.000 0.624 151 A CB -1.305 17.671 19.000 -0.040 0.000 0.822 151 A HN 0.796 nan 8.150 nan 0.000 0.444 152 A N -1.171 121.520 122.820 -0.215 0.000 1.940 152 A HA -0.105 4.210 4.320 -0.008 0.000 0.219 152 A C 2.286 179.617 177.584 -0.422 0.000 1.176 152 A CA 2.357 54.198 52.037 -0.328 0.000 0.631 152 A CB -1.240 17.465 19.000 -0.492 0.000 0.814 152 A HN 0.463 nan 8.150 nan 0.000 0.446 153 T N -0.371 113.880 114.554 -0.505 0.000 2.777 153 T HA -0.111 4.234 4.350 -0.008 0.000 0.266 153 T C 2.042 176.712 174.700 -0.050 0.000 1.040 153 T CA 1.397 63.294 62.100 -0.337 0.000 1.141 153 T CB -0.215 68.306 68.868 -0.579 0.000 0.868 153 T HN 0.531 nan 8.240 nan 0.000 0.444 154 R N 1.138 121.616 120.500 -0.037 0.000 2.081 154 R HA 0.063 4.398 4.340 -0.008 0.000 0.235 154 R C 2.853 179.156 176.300 0.004 0.000 1.131 154 R CA 1.269 57.379 56.100 0.018 0.000 0.960 154 R CB -0.529 29.780 30.300 0.015 0.000 0.856 154 R HN 0.357 nan 8.270 nan 0.000 0.436 155 A N 1.268 124.076 122.820 -0.021 0.000 1.933 155 A HA -0.246 4.069 4.320 -0.008 0.000 0.218 155 A C 2.141 179.739 177.584 0.025 0.000 1.175 155 A CA 1.436 53.468 52.037 -0.010 0.000 0.628 155 A CB -0.500 18.487 19.000 -0.022 0.000 0.814 155 A HN 0.402 nan 8.150 nan 0.000 0.444 156 Q N -0.543 119.288 119.800 0.052 0.000 2.079 156 Q HA -0.097 4.238 4.340 -0.008 0.000 0.200 156 Q C 2.146 178.241 176.000 0.158 0.000 0.974 156 Q CA 1.494 57.362 55.803 0.109 0.000 0.840 156 Q CB -0.327 28.494 28.738 0.138 0.000 0.898 156 Q HN 0.585 nan 8.270 nan 0.000 0.430 157 A N 0.016 122.939 122.820 0.172 0.000 1.930 157 A HA -0.095 4.220 4.320 -0.008 0.000 0.217 157 A C 2.192 179.813 177.584 0.062 0.000 1.175 157 A CA 1.315 53.416 52.037 0.107 0.000 0.627 157 A CB -0.602 18.383 19.000 -0.025 0.000 0.815 157 A HN 0.298 nan 8.150 nan 0.000 0.443 158 V N 0.101 120.030 119.914 0.024 0.000 2.295 158 V HA -0.231 3.884 4.120 -0.008 0.000 0.246 158 V C 2.652 178.742 176.094 -0.007 0.000 1.049 158 V CA 2.415 64.707 62.300 -0.014 0.000 1.024 158 V CB -0.650 31.155 31.823 -0.031 0.000 0.648 158 V HN 0.694 nan 8.190 nan 0.000 0.447 159 E N -0.007 120.203 120.200 0.017 0.000 2.085 159 E HA -0.270 4.075 4.350 -0.008 0.000 0.194 159 E C 2.214 178.822 176.600 0.013 0.000 0.994 159 E CA 1.843 58.247 56.400 0.006 0.000 0.801 159 E CB -0.574 29.139 29.700 0.022 0.000 0.743 159 E HN 0.749 nan 8.360 nan 0.000 0.453 160 H N 0.121 119.177 119.070 -0.024 0.000 2.319 160 H HA -0.097 4.454 4.556 -0.008 0.000 0.299 160 H C 1.682 176.974 175.328 -0.061 0.000 1.092 160 H CA 1.728 57.756 56.048 -0.034 0.000 1.302 160 H CB 0.004 29.756 29.762 -0.016 0.000 1.373 160 H HN 0.206 nan 8.280 nan 0.000 0.497 161 N N 0.617 119.228 118.700 -0.148 0.000 2.166 161 N HA -0.110 4.625 4.740 -0.008 0.000 0.186 161 N C 2.319 177.710 175.510 -0.199 0.000 1.019 161 N CA 0.851 53.780 53.050 -0.201 0.000 0.856 161 N CB 0.010 38.446 38.487 -0.085 0.000 0.993 161 N HN 0.399 nan 8.380 nan 0.000 0.426 162 L N 1.114 122.242 121.223 -0.157 0.000 2.093 162 L HA -0.107 4.229 4.340 -0.008 0.000 0.208 162 L C 2.444 179.202 176.870 -0.187 0.000 1.085 162 L CA 0.956 55.697 54.840 -0.166 0.000 0.755 162 L CB -0.358 41.625 42.059 -0.127 0.000 0.904 162 L HN 0.205 nan 8.230 nan 0.000 0.435 163 E N -0.245 119.846 120.200 -0.180 0.000 2.153 163 E HA -0.227 4.118 4.350 -0.008 0.000 0.194 163 E C 2.300 178.784 176.600 -0.194 0.000 0.988 163 E CA 1.333 57.633 56.400 -0.167 0.000 0.811 163 E CB 0.045 29.662 29.700 -0.138 0.000 0.746 163 E HN 0.530 nan 8.360 nan 0.000 0.466 164 C N 0.278 119.421 119.300 -0.262 0.000 2.435 164 C HA -0.051 4.404 4.460 -0.008 0.000 0.279 164 C C 2.482 177.408 174.990 -0.106 0.000 1.321 164 C CA 0.275 59.171 59.018 -0.203 0.000 1.752 164 C CB -0.754 26.836 27.740 -0.251 0.000 1.959 164 C HN 0.490 nan 8.230 nan 0.000 0.500 165 I N 0.554 121.013 120.570 -0.185 0.000 2.252 165 I HA -0.134 4.031 4.170 -0.008 0.000 0.245 165 I C 2.549 178.466 176.117 -0.334 0.000 1.102 165 I CA 1.196 62.282 61.300 -0.357 0.000 1.385 165 I CB -0.511 37.159 38.000 -0.549 0.000 1.064 165 I HN 0.291 nan 8.210 nan 0.000 0.414 166 E N 0.849 120.906 120.200 -0.238 0.000 2.077 166 E HA -0.183 4.162 4.350 -0.008 0.000 0.193 166 E C 2.297 178.839 176.600 -0.098 0.000 0.989 166 E CA 1.217 57.512 56.400 -0.174 0.000 0.800 166 E CB -0.190 29.427 29.700 -0.138 0.000 0.746 166 E HN 0.393 nan 8.360 nan 0.000 0.452 167 I N 0.578 121.102 120.570 -0.077 0.000 2.179 167 I HA -0.159 4.006 4.170 -0.008 0.000 0.242 167 I C 2.423 178.539 176.117 -0.001 0.000 1.088 167 I CA 1.443 62.714 61.300 -0.050 0.000 1.357 167 I CB -1.654 36.309 38.000 -0.063 0.000 1.051 167 I HN 0.089 nan 8.210 nan 0.000 0.409 168 G N 1.165 110.022 108.800 0.095 0.000 2.418 168 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.217 168 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.217 168 G C 1.740 176.849 174.900 0.349 0.000 1.158 168 G CA 0.398 45.670 45.100 0.286 0.000 0.771 168 G HN 0.369 nan 8.290 nan 0.000 0.545 169 K N 0.673 121.233 120.400 0.266 0.000 2.209 169 K HA 0.022 4.337 4.320 -0.008 0.000 0.204 169 K C 2.732 179.401 176.600 0.114 0.000 1.048 169 K CA 0.964 57.374 56.287 0.205 0.000 0.940 169 K CB -0.145 32.330 32.500 -0.042 0.000 0.729 169 K HN 0.304 nan 8.250 nan 0.000 0.451 170 A N 1.557 124.410 122.820 0.054 0.000 2.067 170 A HA -0.009 4.306 4.320 -0.008 0.000 0.217 170 A C 1.919 179.521 177.584 0.031 0.000 1.156 170 A CA 0.660 52.713 52.037 0.026 0.000 0.683 170 A CB -0.400 18.596 19.000 -0.006 0.000 0.808 170 A HN 0.450 nan 8.150 nan 0.000 0.455 171 I N -6.289 114.296 120.570 0.026 0.000 4.082 171 I HA 0.536 4.701 4.170 -0.008 0.000 0.337 171 I C 1.032 177.247 176.117 0.164 0.000 1.352 171 I CA 0.592 61.905 61.300 0.021 0.000 1.097 171 I CB 0.542 38.370 38.000 -0.288 0.000 1.048 171 I HN 0.275 nan 8.210 nan 0.000 0.393 172 G N 1.460 110.345 108.800 0.143 0.000 2.184 172 G HA2 -0.256 3.700 3.960 -0.008 0.000 0.206 172 G HA3 -0.256 3.700 3.960 -0.008 0.000 0.206 172 G C 0.310 175.253 174.900 0.072 0.000 0.995 172 G CA 0.184 45.363 45.100 0.130 0.000 0.651 172 G HN 0.522 nan 8.290 nan 0.000 0.511 173 S N -0.129 115.611 115.700 0.068 0.000 2.585 173 S HA 0.592 5.057 4.470 -0.008 0.000 0.273 173 S C 0.960 175.221 174.600 -0.564 0.000 1.339 173 S CA 0.382 58.500 58.200 -0.137 0.000 1.028 173 S CB 0.761 63.922 63.200 -0.064 0.000 0.906 173 S HN 0.198 nan 8.310 nan 0.000 0.528 174 K N 1.353 121.169 120.400 -0.974 0.000 2.564 174 K HA 0.458 4.773 4.320 -0.008 0.000 0.201 174 K C -0.553 175.053 176.600 -1.656 0.000 1.086 174 K CA -0.002 55.354 56.287 -1.552 0.000 1.062 174 K CB 0.782 32.879 32.500 -0.671 0.000 0.849 174 K HN 0.604 nan 8.250 nan 0.000 0.529 175 A N 0.745 122.661 122.820 -1.506 0.000 2.605 175 A HA 0.650 4.965 4.320 -0.008 0.000 0.294 175 A C -2.106 175.319 177.584 -0.265 0.000 1.062 175 A CA -0.731 50.868 52.037 -0.729 0.000 0.682 175 A CB 1.290 19.975 19.000 -0.524 0.000 1.278 175 A HN 0.088 nan 8.150 nan 0.000 0.410 176 L N 0.875 122.085 121.223 -0.023 0.000 2.349 176 L HA 0.767 5.102 4.340 -0.008 0.000 0.278 176 L C -0.448 176.483 176.870 0.103 0.000 0.996 176 L CA 0.278 55.191 54.840 0.121 0.000 0.825 176 L CB 1.989 44.152 42.059 0.173 0.000 1.243 176 L HN 0.647 nan 8.230 nan 0.000 0.412 177 T N 4.591 119.259 114.554 0.189 0.000 2.767 177 T HA 0.578 4.923 4.350 -0.008 0.000 0.284 177 T C -0.640 174.177 174.700 0.194 0.000 0.973 177 T CA -0.280 61.985 62.100 0.276 0.000 0.996 177 T CB 1.158 70.229 68.868 0.338 0.000 0.927 177 T HN 0.367 nan 8.240 nan 0.000 0.456 178 V N 4.611 124.653 119.914 0.215 0.000 2.326 178 V HA 0.431 4.546 4.120 -0.008 0.000 0.281 178 V C -0.916 175.334 176.094 0.260 0.000 1.015 178 V CA -1.007 61.406 62.300 0.189 0.000 0.823 178 V CB 0.820 32.725 31.823 0.136 0.000 1.009 178 V HN 0.909 nan 8.190 nan 0.000 0.436 179 W N 8.395 129.762 121.300 0.113 0.000 2.600 179 W HA 0.816 5.472 4.660 -0.007 0.000 0.325 179 W C -0.757 175.834 176.519 0.121 0.000 1.034 179 W CA -0.913 56.484 57.345 0.087 0.000 1.226 179 W CB 1.296 30.783 29.460 0.045 0.000 1.379 179 W HN 0.596 nan 8.180 nan 0.000 0.466 180 I N 2.881 122.890 120.570 -0.936 0.000 3.002 180 I HA 0.808 4.973 4.170 -0.008 0.000 0.310 180 I C 0.817 176.162 176.117 -1.287 0.000 1.087 180 I CA -1.139 59.636 61.300 -0.876 0.000 1.017 180 I CB 2.099 39.901 38.000 -0.329 0.000 1.226 180 I HN 0.649 nan 8.210 nan 0.000 0.443 181 G N 1.216 109.509 108.800 -0.845 0.000 2.838 181 G HA2 0.028 3.983 3.960 -0.008 0.000 0.210 181 G HA3 0.028 3.983 3.960 -0.008 0.000 0.210 181 G C 0.054 174.773 174.900 -0.302 0.000 1.153 181 G CA -0.101 44.653 45.100 -0.576 0.000 0.778 181 G HN 0.744 nan 8.290 nan 0.000 0.539 182 D N 0.874 121.131 120.400 -0.238 0.000 2.877 182 D HA 0.379 5.014 4.640 -0.008 0.000 0.220 182 D C 0.933 177.175 176.300 -0.098 0.000 1.089 182 D CA 1.881 55.816 54.000 -0.108 0.000 0.811 182 D CB 0.593 41.361 40.800 -0.053 0.000 1.162 182 D HN 0.406 nan 8.370 nan 0.000 0.513 183 G N 0.103 108.884 108.800 -0.032 0.000 2.360 183 G HA2 0.512 4.467 3.960 -0.008 0.000 0.276 183 G HA3 0.512 4.467 3.960 -0.008 0.000 0.276 183 G C -1.329 173.612 174.900 0.070 0.000 1.256 183 G CA -0.127 44.971 45.100 -0.004 0.000 0.890 183 G HN 0.821 nan 8.290 nan 0.000 0.486 184 S N -1.304 114.465 115.700 0.115 0.000 2.618 184 S HA 0.668 5.133 4.470 -0.008 0.000 0.277 184 S C -0.425 174.283 174.600 0.180 0.000 1.138 184 S CA -0.692 57.624 58.200 0.193 0.000 0.844 184 S CB 2.207 65.586 63.200 0.298 0.000 1.127 184 S HN 0.434 nan 8.310 nan 0.000 0.474 185 N N -0.506 118.257 118.700 0.106 0.000 2.184 185 N HA 0.419 5.154 4.740 -0.008 0.000 0.206 185 N C -1.497 173.704 175.510 -0.515 0.000 1.151 185 N CA 0.178 53.134 53.050 -0.157 0.000 0.878 185 N CB 0.089 38.379 38.487 -0.329 0.000 1.014 185 N HN 0.576 nan 8.380 nan 0.000 0.512 186 F N 0.025 120.040 119.950 0.108 0.000 2.591 186 F HA 0.445 4.966 4.527 -0.009 0.000 0.309 186 F C -2.313 173.268 175.800 -0.365 0.000 1.098 186 F CA -2.436 55.483 58.000 -0.136 0.000 0.937 186 F CB 1.883 40.842 39.000 -0.069 0.000 1.250 186 F HN -0.296 nan 8.300 nan 0.000 0.447 187 P HA 0.235 nan 4.420 nan 0.000 0.268 187 P C 0.708 177.901 177.300 -0.178 0.000 1.204 187 P CA 1.219 63.980 63.100 -0.564 0.000 0.768 187 P CB 0.767 32.176 31.700 -0.486 0.000 0.842 188 G N 2.202 110.914 108.800 -0.146 0.000 2.299 188 G HA2 -0.364 3.591 3.960 -0.008 0.000 0.237 188 G HA3 -0.364 3.591 3.960 -0.008 0.000 0.237 188 G C 1.291 176.143 174.900 -0.080 0.000 1.027 188 G CA 0.516 45.541 45.100 -0.124 0.000 0.619 188 G HN 0.569 nan 8.290 nan 0.000 0.513 189 Q N 0.673 120.469 119.800 -0.007 0.000 2.096 189 Q HA 0.058 4.393 4.340 -0.008 0.000 0.204 189 Q C 0.996 176.994 176.000 -0.003 0.000 0.982 189 Q CA 1.852 57.672 55.803 0.028 0.000 0.850 189 Q CB -0.096 28.736 28.738 0.158 0.000 0.901 189 Q HN 0.566 nan 8.270 nan 0.000 0.422 190 S N 0.566 116.273 115.700 0.012 0.000 2.568 190 S HA 0.311 4.776 4.470 -0.008 0.000 0.302 190 S C -0.832 173.698 174.600 -0.116 0.000 1.082 190 S CA -0.910 57.290 58.200 0.000 0.000 1.009 190 S CB 1.553 64.820 63.200 0.111 0.000 1.069 190 S HN 0.332 nan 8.310 nan 0.000 0.500 191 N N 1.589 120.244 118.700 -0.075 0.000 2.485 191 N HA 0.171 4.906 4.740 -0.008 0.000 0.243 191 N C 0.298 175.820 175.510 0.020 0.000 0.987 191 N CA -0.363 52.614 53.050 -0.121 0.000 0.940 191 N CB 0.141 38.597 38.487 -0.052 0.000 1.122 191 N HN 0.374 nan 8.380 nan 0.000 0.509 192 F N 2.069 122.045 119.950 0.044 0.000 2.085 192 F HA -0.207 4.318 4.527 -0.003 0.000 0.299 192 F C 2.417 178.252 175.800 0.058 0.000 1.096 192 F CA 1.298 59.313 58.000 0.025 0.000 1.227 192 F CB -1.239 37.757 39.000 -0.006 0.000 0.983 192 F HN 0.427 nan 8.300 nan 0.000 0.482 193 T N -0.411 114.298 114.554 0.258 0.000 2.812 193 T HA -0.113 4.232 4.350 -0.008 0.000 0.264 193 T C 2.104 176.912 174.700 0.180 0.000 1.042 193 T CA 1.219 63.448 62.100 0.214 0.000 1.140 193 T CB -0.179 68.777 68.868 0.146 0.000 0.870 193 T HN 0.158 nan 8.240 nan 0.000 0.445 194 R N 0.956 121.528 120.500 0.121 0.000 2.092 194 R HA 0.101 4.436 4.340 -0.008 0.000 0.231 194 R C 2.790 179.159 176.300 0.115 0.000 1.119 194 R CA 1.140 57.293 56.100 0.087 0.000 0.970 194 R CB -0.410 29.918 30.300 0.046 0.000 0.864 194 R HN 0.336 nan 8.270 nan 0.000 0.440 195 A N 0.649 123.556 122.820 0.146 0.000 1.902 195 A HA -0.194 4.121 4.320 -0.008 0.000 0.217 195 A C 1.902 179.634 177.584 0.247 0.000 1.181 195 A CA 1.127 53.262 52.037 0.165 0.000 0.623 195 A CB -0.556 18.541 19.000 0.161 0.000 0.818 195 A HN 0.336 nan 8.150 nan 0.000 0.443 196 F N 1.018 121.009 119.950 0.069 0.000 2.206 196 F HA -0.033 4.488 4.527 -0.011 0.000 0.298 196 F C 2.098 177.964 175.800 0.111 0.000 1.090 196 F CA 1.532 59.569 58.000 0.063 0.000 1.323 196 F CB -0.460 38.546 39.000 0.011 0.000 1.028 196 F HN 0.392 nan 8.300 nan 0.000 0.492 197 E N -0.191 120.037 120.200 0.046 0.000 2.077 197 E HA -0.205 4.141 4.350 -0.008 0.000 0.193 197 E C 2.328 178.904 176.600 -0.041 0.000 0.989 197 E CA 1.112 57.466 56.400 -0.077 0.000 0.800 197 E CB -0.182 29.508 29.700 -0.018 0.000 0.746 197 E HN 0.405 nan 8.360 nan 0.000 0.452 198 R N -0.065 120.459 120.500 0.041 0.000 2.081 198 R HA -0.166 4.170 4.340 -0.008 0.000 0.235 198 R C 2.344 178.676 176.300 0.053 0.000 1.131 198 R CA 1.410 57.537 56.100 0.044 0.000 0.960 198 R CB -0.432 29.915 30.300 0.077 0.000 0.856 198 R HN 0.279 nan 8.270 nan 0.000 0.436 199 Y N 1.713 122.003 120.300 -0.016 0.000 2.114 199 Y HA -0.199 4.346 4.550 -0.009 0.000 0.284 199 Y C 2.000 177.850 175.900 -0.083 0.000 1.143 199 Y CA 1.509 59.605 58.100 -0.008 0.000 1.135 199 Y CB -0.349 38.170 38.460 0.097 0.000 0.980 199 Y HN -0.073 nan 8.280 nan 0.000 0.499 200 L N -0.684 120.503 121.223 -0.059 0.000 2.042 200 L HA -0.254 4.081 4.340 -0.008 0.000 0.210 200 L C 2.851 179.595 176.870 -0.209 0.000 1.076 200 L CA 1.711 56.424 54.840 -0.212 0.000 0.749 200 L CB -0.874 40.978 42.059 -0.345 0.000 0.893 200 L HN 0.280 nan 8.230 nan 0.000 0.432 201 S N -0.449 115.157 115.700 -0.157 0.000 2.368 201 S HA -0.155 4.310 4.470 -0.008 0.000 0.224 201 S C 2.099 176.622 174.600 -0.128 0.000 1.029 201 S CA 1.208 59.334 58.200 -0.123 0.000 0.988 201 S CB -0.055 63.095 63.200 -0.083 0.000 0.838 201 S HN 0.437 nan 8.310 nan 0.000 0.462 202 A N 1.591 124.321 122.820 -0.151 0.000 1.898 202 A HA 0.074 4.390 4.320 -0.008 0.000 0.216 202 A C 2.239 179.706 177.584 -0.195 0.000 1.181 202 A CA 1.366 53.312 52.037 -0.152 0.000 0.620 202 A CB -0.526 18.387 19.000 -0.145 0.000 0.819 202 A HN 0.537 nan 8.150 nan 0.000 0.442 203 M N -0.350 119.063 119.600 -0.312 0.000 2.296 203 M HA -0.074 4.401 4.480 -0.008 0.000 0.265 203 M C 2.419 178.651 176.300 -0.114 0.000 1.064 203 M CA 1.352 56.489 55.300 -0.271 0.000 1.109 203 M CB -1.298 31.053 32.600 -0.415 0.000 1.396 203 M HN 0.504 nan 8.290 nan 0.000 0.430 204 A N 0.104 122.850 122.820 -0.124 0.000 1.933 204 A HA -0.158 4.157 4.320 -0.008 0.000 0.218 204 A C 2.053 179.629 177.584 -0.013 0.000 1.175 204 A CA 1.476 53.467 52.037 -0.076 0.000 0.628 204 A CB -0.560 18.371 19.000 -0.114 0.000 0.814 204 A HN 0.552 nan 8.150 nan 0.000 0.444 205 E N -0.350 119.823 120.200 -0.046 0.000 2.106 205 E HA -0.115 4.230 4.350 -0.008 0.000 0.192 205 E C 1.836 178.418 176.600 -0.030 0.000 0.984 205 E CA 1.091 57.469 56.400 -0.036 0.000 0.806 205 E CB -0.240 29.428 29.700 -0.053 0.000 0.750 205 E HN 0.705 nan 8.360 nan 0.000 0.458 206 I N 0.215 120.762 120.570 -0.037 0.000 2.252 206 I HA -0.261 3.904 4.170 -0.008 0.000 0.245 206 I C 2.352 178.455 176.117 -0.024 0.000 1.102 206 I CA 0.910 62.180 61.300 -0.049 0.000 1.385 206 I CB -0.244 37.720 38.000 -0.061 0.000 1.064 206 I HN 0.121 nan 8.210 nan 0.000 0.414 207 Y N 2.231 122.475 120.300 -0.094 0.000 2.207 207 Y HA -0.275 4.271 4.550 -0.007 0.000 0.287 207 Y C 2.389 178.242 175.900 -0.077 0.000 1.156 207 Y CA 1.682 59.737 58.100 -0.075 0.000 1.182 207 Y CB -0.174 38.247 38.460 -0.066 0.000 0.979 207 Y HN 0.010 nan 8.280 nan 0.000 0.521 208 K N -0.949 119.520 120.400 0.115 0.000 2.280 208 K HA -0.086 4.229 4.320 -0.008 0.000 0.202 208 K C 1.924 178.477 176.600 -0.078 0.000 1.047 208 K CA 0.972 57.282 56.287 0.038 0.000 0.942 208 K CB -0.407 32.107 32.500 0.022 0.000 0.739 208 K HN 0.429 nan 8.250 nan 0.000 0.457 209 G N 0.713 109.438 108.800 -0.126 0.000 3.141 209 G HA2 0.087 4.042 3.960 -0.008 0.000 0.218 209 G HA3 0.087 4.042 3.960 -0.008 0.000 0.218 209 G C 0.243 174.970 174.900 -0.289 0.000 1.170 209 G CA -0.292 44.695 45.100 -0.188 0.000 0.769 209 G HN 0.022 nan 8.290 nan 0.000 0.546 210 L N 1.386 122.425 121.223 -0.308 0.000 2.331 210 L HA 0.294 4.629 4.340 -0.008 0.000 0.278 210 L C -1.929 174.754 176.870 -0.312 0.000 1.106 210 L CA -1.779 52.843 54.840 -0.364 0.000 0.824 210 L CB 1.388 43.218 42.059 -0.381 0.000 1.142 210 L HN -0.074 nan 8.230 nan 0.000 0.443 211 P HA 0.031 nan 4.420 nan 0.000 0.273 211 P C 0.073 177.342 177.300 -0.052 0.000 1.250 211 P CA -0.396 62.576 63.100 -0.214 0.000 0.793 211 P CB 0.582 32.123 31.700 -0.266 0.000 1.011 212 D N 0.428 120.819 120.400 -0.016 0.000 2.182 212 D HA -0.155 4.480 4.640 -0.008 0.000 0.201 212 D C 0.758 177.085 176.300 0.044 0.000 0.986 212 D CA 1.482 55.485 54.000 0.006 0.000 0.847 212 D CB -0.297 40.508 40.800 0.007 0.000 0.942 212 D HN 0.550 nan 8.370 nan 0.000 0.467 213 D N -1.368 119.095 120.400 0.105 0.000 2.388 213 D HA -0.031 4.604 4.640 -0.008 0.000 0.221 213 D C 0.021 176.384 176.300 0.105 0.000 1.133 213 D CA -0.425 53.628 54.000 0.088 0.000 0.831 213 D CB -0.601 40.238 40.800 0.064 0.000 0.962 213 D HN 0.080 nan 8.370 nan 0.000 0.502 214 W N 1.208 122.430 121.300 -0.131 0.000 2.509 214 W HA 0.491 5.146 4.660 -0.009 0.000 0.351 214 W C 0.501 176.880 176.519 -0.232 0.000 1.107 214 W CA -0.650 56.591 57.345 -0.174 0.000 1.264 214 W CB 1.287 30.633 29.460 -0.189 0.000 1.312 214 W HN -0.400 nan 8.180 nan 0.000 0.608 215 K N 1.727 122.030 120.400 -0.161 0.000 2.385 215 K HA 0.612 4.927 4.320 -0.008 0.000 0.248 215 K C -1.739 174.576 176.600 -0.476 0.000 0.955 215 K CA -1.329 54.745 56.287 -0.355 0.000 0.816 215 K CB 2.361 34.525 32.500 -0.561 0.000 1.250 215 K HN 0.225 nan 8.250 nan 0.000 0.434 216 L N 2.978 123.982 121.223 -0.364 0.000 2.319 216 L HA 0.492 4.827 4.340 -0.008 0.000 0.281 216 L C -1.709 175.092 176.870 -0.116 0.000 1.005 216 L CA -0.270 54.445 54.840 -0.209 0.000 0.828 216 L CB 0.478 42.525 42.059 -0.020 0.000 1.227 216 L HN 0.369 nan 8.230 nan 0.000 0.415 217 F N 2.905 122.916 119.950 0.103 0.000 2.427 217 F HA 0.613 5.135 4.527 -0.009 0.000 0.346 217 F C 0.566 176.435 175.800 0.115 0.000 1.120 217 F CA -0.790 57.267 58.000 0.096 0.000 1.033 217 F CB 1.667 40.703 39.000 0.060 0.000 1.126 217 F HN 0.536 nan 8.300 nan 0.000 0.462 218 S N 1.522 117.422 115.700 0.333 0.000 2.509 218 S HA 0.572 5.037 4.470 -0.008 0.000 0.297 218 S C -0.727 174.011 174.600 0.229 0.000 1.118 218 S CA -0.916 57.456 58.200 0.287 0.000 1.074 218 S CB 2.092 65.483 63.200 0.319 0.000 1.038 218 S HN 0.684 nan 8.310 nan 0.000 0.498 219 E N 2.371 122.702 120.200 0.218 0.000 2.165 219 E HA 0.221 4.566 4.350 -0.008 0.000 0.266 219 E C -0.420 176.297 176.600 0.195 0.000 0.889 219 E CA -0.753 55.722 56.400 0.126 0.000 0.756 219 E CB 0.652 30.431 29.700 0.132 0.000 1.131 219 E HN 0.913 nan 8.360 nan 0.000 0.411 220 H N 3.069 122.216 119.070 0.129 0.000 2.505 220 H HA 0.536 5.087 4.556 -0.008 0.000 0.355 220 H C -0.823 174.564 175.328 0.099 0.000 1.179 220 H CA -0.730 55.366 56.048 0.081 0.000 1.343 220 H CB 1.462 31.245 29.762 0.034 0.000 1.501 220 H HN 0.359 nan 8.280 nan 0.000 0.569 221 K N 2.906 123.376 120.400 0.117 0.000 2.571 221 K HA 0.095 4.410 4.320 -0.008 0.000 0.252 221 K C 0.633 177.188 176.600 -0.074 0.000 0.956 221 K CA -0.576 55.658 56.287 -0.088 0.000 0.822 221 K CB 2.588 34.957 32.500 -0.218 0.000 1.286 221 K HN 0.710 nan 8.250 nan 0.000 0.439 222 M N 3.301 122.857 119.600 -0.073 0.000 2.080 222 M HA -0.132 4.343 4.480 -0.008 0.000 0.260 222 M C -0.353 176.009 176.300 0.103 0.000 1.068 222 M CA 1.794 57.117 55.300 0.040 0.000 1.109 222 M CB 0.098 32.803 32.600 0.176 0.000 1.342 222 M HN 0.622 nan 8.290 nan 0.000 0.405 223 Y N -2.520 117.726 120.300 -0.089 0.000 2.713 223 Y HA 0.515 5.060 4.550 -0.009 0.000 0.335 223 Y C -1.081 174.748 175.900 -0.118 0.000 1.222 223 Y CA -1.706 56.337 58.100 -0.096 0.000 1.061 223 Y CB 0.336 38.802 38.460 0.010 0.000 1.314 223 Y HN 0.324 nan 8.280 nan 0.000 0.453 224 E N 1.654 121.733 120.200 -0.202 0.000 7.504 224 E HA -0.114 4.231 4.350 -0.008 0.000 0.337 224 E C -2.381 174.108 176.600 -0.184 0.000 0.701 224 E CA 0.457 56.666 56.400 -0.318 0.000 1.302 224 E CB 0.179 29.819 29.700 -0.100 0.000 0.927 224 E HN 0.662 nan 8.360 nan 0.000 0.263 225 P HA -0.018 nan 4.420 nan 0.000 0.233 225 P C 0.223 177.003 177.300 -0.867 0.000 1.167 225 P CA 1.151 63.994 63.100 -0.429 0.000 0.770 225 P CB 0.215 31.832 31.700 -0.139 0.000 0.837 226 A N -0.198 122.269 122.820 -0.588 0.000 2.320 226 A HA 0.413 4.728 4.320 -0.008 0.000 0.287 226 A C -0.056 177.217 177.584 -0.518 0.000 1.181 226 A CA -0.398 51.364 52.037 -0.458 0.000 0.831 226 A CB -0.313 18.573 19.000 -0.191 0.000 1.102 226 A HN -0.040 nan 8.150 nan 0.000 0.513 227 F N 1.209 121.191 119.950 0.054 0.000 2.641 227 F HA 0.196 4.718 4.527 -0.009 0.000 0.302 227 F C 0.933 176.760 175.800 0.044 0.000 1.098 227 F CA 0.123 58.149 58.000 0.044 0.000 1.318 227 F CB -0.126 38.874 39.000 -0.000 0.000 1.035 227 F HN 0.810 nan 8.300 nan 0.000 0.551 228 Y N -0.090 120.240 120.300 0.051 0.000 2.817 228 Y HA 0.356 4.900 4.550 -0.009 0.000 0.257 228 Y C 0.575 176.503 175.900 0.047 0.000 1.055 228 Y CA 0.316 58.441 58.100 0.042 0.000 1.319 228 Y CB 0.216 38.696 38.460 0.035 0.000 1.481 228 Y HN -0.144 nan 8.280 nan 0.000 0.471 229 S N -0.142 115.413 115.700 -0.242 0.000 2.564 229 S HA 0.759 5.224 4.470 -0.008 0.000 0.274 229 S C -1.079 173.431 174.600 -0.150 0.000 1.124 229 S CA -0.400 57.601 58.200 -0.331 0.000 0.869 229 S CB 2.163 65.206 63.200 -0.261 0.000 1.105 229 S HN 0.122 nan 8.310 nan 0.000 0.472 230 T N 2.156 116.587 114.554 -0.206 0.000 2.886 230 T HA 0.418 4.763 4.350 -0.008 0.000 0.292 230 T C 1.215 175.779 174.700 -0.226 0.000 1.012 230 T CA -0.633 61.364 62.100 -0.171 0.000 0.982 230 T CB 1.623 70.402 68.868 -0.149 0.000 1.018 230 T HN 0.518 nan 8.240 nan 0.000 0.451 231 V N 2.663 122.455 119.914 -0.203 0.000 2.233 231 V HA -0.084 4.031 4.120 -0.008 0.000 0.247 231 V C 1.318 177.163 176.094 -0.414 0.000 1.050 231 V CA 1.461 63.599 62.300 -0.271 0.000 1.010 231 V CB -0.264 31.433 31.823 -0.210 0.000 0.637 231 V HN 0.729 nan 8.190 nan 0.000 0.444 232 V N 3.201 122.898 119.914 -0.361 0.000 2.125 232 V HA 0.120 4.236 4.120 -0.008 0.000 0.263 232 V C 1.339 177.345 176.094 -0.147 0.000 1.365 232 V CA 0.014 62.140 62.300 -0.290 0.000 1.276 232 V CB 0.455 32.152 31.823 -0.209 0.000 1.350 232 V HN 0.635 nan 8.190 nan 0.000 0.487 233 Q N 2.083 121.759 119.800 -0.207 0.000 2.212 233 Q HA -0.017 4.318 4.340 -0.008 0.000 0.199 233 Q C 0.194 176.163 176.000 -0.052 0.000 0.950 233 Q CA 1.533 57.254 55.803 -0.136 0.000 0.863 233 Q CB 0.432 29.040 28.738 -0.216 0.000 0.944 233 Q HN 0.776 nan 8.270 nan 0.000 0.465 234 D N -2.014 118.314 120.400 -0.120 0.000 2.752 234 D HA 0.046 4.681 4.640 -0.008 0.000 0.313 234 D C 0.836 176.865 176.300 -0.452 0.000 1.225 234 D CA -0.510 53.383 54.000 -0.178 0.000 0.976 234 D CB -0.878 39.850 40.800 -0.120 0.000 1.443 234 D HN 0.135 nan 8.370 nan 0.000 0.515 235 W N 0.570 121.399 121.300 -0.785 0.000 2.465 235 W HA 0.132 4.789 4.660 -0.006 0.000 0.268 235 W C 1.002 177.400 176.519 -0.202 0.000 1.242 235 W CA 0.982 57.963 57.345 -0.607 0.000 1.248 235 W CB -1.271 27.951 29.460 -0.397 0.000 1.118 235 W HN 0.446 nan 8.180 nan 0.000 0.587 236 G N 1.629 109.799 108.800 -1.049 0.000 2.414 236 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.215 236 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.215 236 G C 1.504 176.145 174.900 -0.433 0.000 1.188 236 G CA 2.055 46.579 45.100 -0.960 0.000 0.783 236 G HN 0.283 nan 8.290 nan 0.000 0.537 237 T N 0.986 115.317 114.554 -0.372 0.000 2.788 237 T HA -0.127 4.218 4.350 -0.008 0.000 0.268 237 T C 2.343 176.988 174.700 -0.091 0.000 1.044 237 T CA 1.254 63.170 62.100 -0.308 0.000 1.139 237 T CB -0.267 68.307 68.868 -0.490 0.000 0.867 237 T HN 0.222 nan 8.240 nan 0.000 0.454 238 N N 0.479 119.149 118.700 -0.050 0.000 2.120 238 N HA -0.107 4.628 4.740 -0.008 0.000 0.188 238 N C 1.549 177.150 175.510 0.152 0.000 1.024 238 N CA 1.122 54.244 53.050 0.120 0.000 0.852 238 N CB -0.446 38.184 38.487 0.237 0.000 1.003 238 N HN 0.494 nan 8.380 nan 0.000 0.424 239 Y N 1.076 121.386 120.300 0.016 0.000 2.181 239 Y HA -0.045 4.499 4.550 -0.009 0.000 0.288 239 Y C 2.110 178.031 175.900 0.036 0.000 1.146 239 Y CA 1.342 59.466 58.100 0.040 0.000 1.164 239 Y CB -0.390 38.028 38.460 -0.071 0.000 0.982 239 Y HN 0.043 nan 8.280 nan 0.000 0.515 240 L N -0.437 120.782 121.223 -0.006 0.000 2.079 240 L HA -0.255 4.080 4.340 -0.008 0.000 0.210 240 L C 2.367 179.241 176.870 0.008 0.000 1.081 240 L CA 1.517 56.357 54.840 0.001 0.000 0.752 240 L CB -0.579 41.580 42.059 0.168 0.000 0.896 240 L HN 0.293 nan 8.230 nan 0.000 0.433 241 I N -0.218 120.427 120.570 0.126 0.000 2.163 241 I HA -0.273 3.892 4.170 -0.008 0.000 0.240 241 I C 2.828 178.961 176.117 0.026 0.000 1.081 241 I CA 1.276 62.668 61.300 0.153 0.000 1.353 241 I CB -0.495 37.696 38.000 0.317 0.000 1.054 241 I HN 0.176 nan 8.210 nan 0.000 0.407 242 A N 0.014 122.837 122.820 0.006 0.000 1.908 242 A HA -0.298 4.018 4.320 -0.008 0.000 0.218 242 A C 2.238 179.749 177.584 -0.122 0.000 1.181 242 A CA 2.031 54.064 52.037 -0.008 0.000 0.627 242 A CB -0.670 18.360 19.000 0.051 0.000 0.818 242 A HN 0.424 nan 8.150 nan 0.000 0.445 243 Q N -0.430 119.180 119.800 -0.316 0.000 2.084 243 Q HA -0.101 4.234 4.340 -0.008 0.000 0.202 243 Q C 2.029 177.924 176.000 -0.176 0.000 0.978 243 Q CA 2.468 58.087 55.803 -0.306 0.000 0.844 243 Q CB -0.847 27.564 28.738 -0.546 0.000 0.898 243 Q HN 0.581 nan 8.270 nan 0.000 0.426 244 T N 0.626 115.081 114.554 -0.165 0.000 2.777 244 T HA -0.044 4.301 4.350 -0.008 0.000 0.266 244 T C 1.676 176.254 174.700 -0.205 0.000 1.040 244 T CA 1.228 63.238 62.100 -0.150 0.000 1.141 244 T CB -0.178 68.609 68.868 -0.135 0.000 0.868 244 T HN 0.213 nan 8.240 nan 0.000 0.444 245 L N 0.108 121.196 121.223 -0.226 0.000 2.056 245 L HA 0.216 4.551 4.340 -0.008 0.000 0.207 245 L C 1.509 177.947 176.870 -0.720 0.000 1.078 245 L CA 0.824 55.405 54.840 -0.431 0.000 0.749 245 L CB -0.654 41.251 42.059 -0.256 0.000 0.901 245 L HN 0.518 nan 8.230 nan 0.000 0.433 246 G N -2.390 106.208 108.800 -0.337 0.000 2.361 246 G HA2 -0.037 3.918 3.960 -0.008 0.000 0.331 246 G HA3 -0.037 3.918 3.960 -0.008 0.000 0.331 246 G C -2.587 172.381 174.900 0.114 0.000 1.324 246 G CA -0.569 44.428 45.100 -0.172 0.000 0.984 246 G HN -0.240 nan 8.290 nan 0.000 0.586 247 P HA -0.067 nan 4.420 nan 0.000 0.217 247 P C 1.505 178.929 177.300 0.206 0.000 1.148 247 P CA 1.585 64.790 63.100 0.175 0.000 0.834 247 P CB 0.075 31.863 31.700 0.147 0.000 0.783 248 K N -1.310 119.259 120.400 0.282 0.000 2.487 248 K HA 0.231 4.546 4.320 -0.008 0.000 0.192 248 K C 0.687 177.380 176.600 0.155 0.000 1.027 248 K CA -0.043 56.323 56.287 0.132 0.000 1.054 248 K CB 0.152 32.588 32.500 -0.107 0.000 0.824 248 K HN 0.078 nan 8.250 nan 0.000 0.510 249 A N 1.726 124.735 122.820 0.314 0.000 2.276 249 A HA 0.358 4.673 4.320 -0.008 0.000 0.316 249 A C -0.488 177.235 177.584 0.233 0.000 1.229 249 A CA -0.470 51.723 52.037 0.260 0.000 0.851 249 A CB 0.662 19.833 19.000 0.286 0.000 1.165 249 A HN 0.099 nan 8.150 nan 0.000 0.513 250 Q N 0.258 120.240 119.800 0.303 0.000 2.683 250 Q HA 0.526 4.861 4.340 -0.008 0.000 0.302 250 Q C -1.378 174.841 176.000 0.364 0.000 1.042 250 Q CA -0.831 55.180 55.803 0.347 0.000 0.773 250 Q CB 2.201 31.190 28.738 0.418 0.000 1.508 250 Q HN 0.771 nan 8.270 nan 0.000 0.459 251 C N 1.186 120.658 119.300 0.285 0.000 2.355 251 C HA 0.610 5.065 4.460 -0.008 0.000 0.332 251 C C -0.230 174.806 174.990 0.077 0.000 1.255 251 C CA -0.737 58.423 59.018 0.238 0.000 1.792 251 C CB -0.159 27.764 27.740 0.305 0.000 2.300 251 C HN 0.558 nan 8.230 nan 0.000 0.515 252 L N 2.768 123.975 121.223 -0.026 0.000 2.282 252 L HA 0.541 4.876 4.340 -0.008 0.000 0.288 252 L C -0.509 176.152 176.870 -0.347 0.000 1.033 252 L CA -0.330 54.333 54.840 -0.294 0.000 0.807 252 L CB 1.329 43.112 42.059 -0.460 0.000 1.209 252 L HN 0.449 nan 8.230 nan 0.000 0.423 253 V N 2.565 122.220 119.914 -0.431 0.000 2.333 253 V HA 0.213 4.328 4.120 -0.008 0.000 0.274 253 V C -0.219 175.254 176.094 -1.034 0.000 1.028 253 V CA -0.533 61.435 62.300 -0.552 0.000 0.851 253 V CB 1.468 33.063 31.823 -0.380 0.000 1.000 253 V HN 0.619 nan 8.190 nan 0.000 0.456 254 D N 4.018 123.878 120.400 -0.901 0.000 2.329 254 D HA 0.202 4.837 4.640 -0.008 0.000 0.232 254 D C 0.991 176.900 176.300 -0.651 0.000 1.088 254 D CA -0.399 53.041 54.000 -0.933 0.000 0.835 254 D CB 1.947 41.953 40.800 -1.323 0.000 1.078 254 D HN 0.465 nan 8.370 nan 0.000 0.495 255 L N 3.701 124.614 121.223 -0.517 0.000 2.021 255 L HA -0.158 4.177 4.340 -0.008 0.000 0.215 255 L C 1.821 178.764 176.870 0.121 0.000 1.074 255 L CA 2.122 56.940 54.840 -0.036 0.000 0.760 255 L CB -0.110 42.072 42.059 0.204 0.000 0.889 255 L HN 0.567 nan 8.230 nan 0.000 0.433 256 G N -2.810 105.987 108.800 -0.004 0.000 3.124 256 G HA2 -0.068 3.887 3.960 -0.008 0.000 0.212 256 G HA3 -0.068 3.887 3.960 -0.008 0.000 0.212 256 G C 0.635 175.621 174.900 0.143 0.000 1.181 256 G CA -0.101 45.055 45.100 0.093 0.000 0.803 256 G HN 0.642 nan 8.290 nan 0.000 0.529 257 H N -0.159 118.766 119.070 -0.243 0.000 2.524 257 H HA 0.200 4.751 4.556 -0.008 0.000 0.299 257 H C -0.041 174.992 175.328 -0.493 0.000 1.074 257 H CA -0.534 55.264 56.048 -0.416 0.000 1.115 257 H CB 0.374 29.812 29.762 -0.540 0.000 1.522 257 H HN 0.340 nan 8.280 nan 0.000 0.543 258 H N -0.079 119.078 119.070 0.145 0.000 2.710 258 H HA 0.453 5.004 4.556 -0.008 0.000 0.361 258 H C 0.042 175.460 175.328 0.149 0.000 1.175 258 H CA -0.856 55.283 56.048 0.151 0.000 1.206 258 H CB 1.611 31.446 29.762 0.121 0.000 1.750 258 H HN 0.245 nan 8.280 nan 0.000 0.553 259 A N 2.109 125.083 122.820 0.258 0.000 2.406 259 A HA 0.250 4.565 4.320 -0.008 0.000 0.243 259 A C -2.154 175.531 177.584 0.167 0.000 1.082 259 A CA -1.036 51.117 52.037 0.193 0.000 0.786 259 A CB -0.650 18.433 19.000 0.137 0.000 1.029 259 A HN 0.397 nan 8.150 nan 0.000 0.495 260 P HA 0.072 nan 4.420 nan 0.000 0.265 260 P C 0.078 177.425 177.300 0.078 0.000 1.187 260 P CA 0.549 63.712 63.100 0.105 0.000 0.766 260 P CB 0.245 31.999 31.700 0.090 0.000 0.820 261 N N -1.625 117.111 118.700 0.060 0.000 2.955 261 N HA -0.144 4.591 4.740 -0.008 0.000 0.230 261 N C -0.322 175.206 175.510 0.030 0.000 0.891 261 N CA 1.314 54.387 53.050 0.039 0.000 1.002 261 N CB -2.426 36.081 38.487 0.034 0.000 1.063 261 N HN 0.395 nan 8.380 nan 0.000 0.601 262 T N 1.855 116.438 114.554 0.048 0.000 2.946 262 T HA -0.064 4.281 4.350 -0.008 0.000 0.312 262 T C 0.764 175.442 174.700 -0.038 0.000 1.066 262 T CA 0.051 62.165 62.100 0.024 0.000 1.138 262 T CB 0.447 69.352 68.868 0.063 0.000 1.014 262 T HN 0.177 nan 8.240 nan 0.000 0.544 263 N N 2.891 121.552 118.700 -0.065 0.000 2.521 263 N HA 0.128 4.863 4.740 -0.008 0.000 0.236 263 N C 0.970 176.372 175.510 -0.181 0.000 1.067 263 N CA -0.187 52.802 53.050 -0.102 0.000 0.939 263 N CB 0.076 38.510 38.487 -0.089 0.000 1.201 263 N HN 0.551 nan 8.380 nan 0.000 0.511 264 I N 1.978 122.423 120.570 -0.208 0.000 2.353 264 I HA -0.223 3.942 4.170 -0.008 0.000 0.248 264 I C 2.222 178.208 176.117 -0.218 0.000 1.119 264 I CA 0.718 61.836 61.300 -0.303 0.000 1.417 264 I CB 0.015 37.848 38.000 -0.278 0.000 1.078 264 I HN 0.539 nan 8.210 nan 0.000 0.421 265 E N 1.477 121.574 120.200 -0.172 0.000 2.153 265 E HA -0.306 4.039 4.350 -0.008 0.000 0.194 265 E C 2.107 178.589 176.600 -0.196 0.000 0.988 265 E CA 1.438 57.732 56.400 -0.175 0.000 0.811 265 E CB -0.669 28.915 29.700 -0.193 0.000 0.746 265 E HN 0.576 nan 8.360 nan 0.000 0.466 266 M N 0.827 120.299 119.600 -0.214 0.000 2.175 266 M HA -0.053 4.423 4.480 -0.008 0.000 0.264 266 M C 2.266 178.347 176.300 -0.364 0.000 1.063 266 M CA 1.233 56.393 55.300 -0.234 0.000 1.119 266 M CB -0.045 32.438 32.600 -0.194 0.000 1.377 266 M HN 0.009 nan 8.290 nan 0.000 0.415 267 I N -0.304 119.974 120.570 -0.486 0.000 2.226 267 I HA -0.271 3.895 4.170 -0.008 0.000 0.245 267 I C 2.209 178.032 176.117 -0.491 0.000 1.100 267 I CA 1.017 61.830 61.300 -0.812 0.000 1.374 267 I CB -0.455 37.073 38.000 -0.786 0.000 1.057 267 I HN 0.163 nan 8.210 nan 0.000 0.413 268 V N 1.068 120.834 119.914 -0.247 0.000 2.295 268 V HA -0.319 3.796 4.120 -0.008 0.000 0.246 268 V C 2.741 178.775 176.094 -0.101 0.000 1.049 268 V CA 2.080 64.327 62.300 -0.089 0.000 1.024 268 V CB -1.037 30.769 31.823 -0.029 0.000 0.648 268 V HN 0.507 nan 8.190 nan 0.000 0.447 269 A N -0.165 122.564 122.820 -0.152 0.000 1.883 269 A HA -0.215 4.101 4.320 -0.008 0.000 0.217 269 A C 2.369 179.902 177.584 -0.086 0.000 1.186 269 A CA 1.623 53.583 52.037 -0.127 0.000 0.624 269 A CB -0.485 18.433 19.000 -0.136 0.000 0.822 269 A HN 0.414 nan 8.150 nan 0.000 0.444 270 R N -0.461 119.950 120.500 -0.149 0.000 2.073 270 R HA -0.070 4.266 4.340 -0.008 0.000 0.234 270 R C 2.120 178.496 176.300 0.127 0.000 1.134 270 R CA 1.384 57.455 56.100 -0.049 0.000 0.952 270 R CB -0.984 29.113 30.300 -0.337 0.000 0.850 270 R HN 0.591 nan 8.270 nan 0.000 0.433 271 L N 0.340 121.586 121.223 0.038 0.000 2.083 271 L HA -0.133 4.202 4.340 -0.008 0.000 0.209 271 L C 2.466 179.479 176.870 0.239 0.000 1.083 271 L CA 1.025 56.000 54.840 0.224 0.000 0.752 271 L CB -0.351 41.826 42.059 0.197 0.000 0.899 271 L HN 0.126 nan 8.230 nan 0.000 0.433 272 I N -0.524 120.127 120.570 0.135 0.000 2.252 272 I HA -0.312 3.853 4.170 -0.008 0.000 0.245 272 I C 2.695 178.842 176.117 0.051 0.000 1.102 272 I CA 1.231 62.589 61.300 0.096 0.000 1.385 272 I CB -0.261 37.703 38.000 -0.060 0.000 1.064 272 I HN 0.392 nan 8.210 nan 0.000 0.414 273 Q N 1.010 120.831 119.800 0.035 0.000 2.124 273 Q HA -0.194 4.141 4.340 -0.008 0.000 0.202 273 Q C 1.436 177.306 176.000 -0.217 0.000 0.977 273 Q CA 1.811 57.557 55.803 -0.095 0.000 0.850 273 Q CB -0.001 28.687 28.738 -0.084 0.000 0.901 273 Q HN 0.468 nan 8.270 nan 0.000 0.429 274 F N -0.496 119.508 119.950 0.090 0.000 2.645 274 F HA 0.333 4.856 4.527 -0.007 0.000 0.300 274 F C 1.191 177.121 175.800 0.218 0.000 1.115 274 F CA 0.310 58.407 58.000 0.162 0.000 1.355 274 F CB 0.784 39.895 39.000 0.185 0.000 1.026 274 F HN 0.211 nan 8.300 nan 0.000 0.536 275 G N 0.839 109.790 108.800 0.252 0.000 2.283 275 G HA2 -0.322 3.633 3.960 -0.008 0.000 0.280 275 G HA3 -0.322 3.633 3.960 -0.008 0.000 0.280 275 G C 0.982 176.051 174.900 0.281 0.000 1.029 275 G CA 0.231 45.471 45.100 0.234 0.000 0.840 275 G HN 0.251 nan 8.290 nan 0.000 0.505 276 K N -0.934 119.669 120.400 0.338 0.000 2.506 276 K HA 0.270 4.585 4.320 -0.008 0.000 0.204 276 K C 0.531 177.305 176.600 0.290 0.000 1.045 276 K CA -0.546 55.937 56.287 0.327 0.000 1.074 276 K CB 0.671 33.410 32.500 0.398 0.000 0.842 276 K HN 0.392 nan 8.250 nan 0.000 0.514 277 L N 1.305 122.683 121.223 0.258 0.000 2.334 277 L HA 0.274 4.609 4.340 -0.008 0.000 0.286 277 L C 1.152 178.095 176.870 0.121 0.000 1.108 277 L CA 0.225 55.186 54.840 0.201 0.000 0.875 277 L CB 0.612 42.816 42.059 0.241 0.000 1.246 277 L HN 0.220 nan 8.230 nan 0.000 0.439 278 G N 3.028 111.862 108.800 0.057 0.000 2.403 278 G HA2 0.382 4.337 3.960 -0.008 0.000 0.216 278 G HA3 0.382 4.337 3.960 -0.008 0.000 0.216 278 G C 0.560 175.164 174.900 -0.493 0.000 1.154 278 G CA 0.640 45.678 45.100 -0.103 0.000 0.784 278 G HN 0.942 nan 8.290 nan 0.000 0.538 279 G N -1.937 106.621 108.800 -0.403 0.000 2.368 279 G HA2 0.418 4.373 3.960 -0.008 0.000 0.293 279 G HA3 0.418 4.373 3.960 -0.008 0.000 0.293 279 G C -2.160 172.677 174.900 -0.105 0.000 1.467 279 G CA -0.841 44.087 45.100 -0.288 0.000 0.804 279 G HN 0.205 nan 8.290 nan 0.000 0.535 280 F N 1.043 120.958 119.950 -0.059 0.000 2.493 280 F HA 0.593 5.115 4.527 -0.008 0.000 0.329 280 F C 0.015 175.589 175.800 -0.377 0.000 1.126 280 F CA -0.657 57.148 58.000 -0.324 0.000 0.937 280 F CB 1.665 40.332 39.000 -0.556 0.000 1.146 280 F HN 0.493 nan 8.300 nan 0.000 0.442 281 H N 6.413 125.112 119.070 -0.617 0.000 2.594 281 H HA 0.265 4.816 4.556 -0.008 0.000 0.304 281 H C -0.893 174.236 175.328 -0.332 0.000 1.068 281 H CA -0.660 55.175 56.048 -0.356 0.000 1.308 281 H CB 0.827 30.393 29.762 -0.327 0.000 1.409 281 H HN 0.401 nan 8.280 nan 0.000 0.460 282 F N 3.257 123.376 119.950 0.281 0.000 2.384 282 F HA 0.161 4.683 4.527 -0.008 0.000 0.338 282 F C 0.496 176.382 175.800 0.143 0.000 1.103 282 F CA -0.284 57.884 58.000 0.280 0.000 1.157 282 F CB 0.944 40.090 39.000 0.242 0.000 1.167 282 F HN 0.729 nan 8.300 nan 0.000 0.529 283 N N -0.675 118.231 118.700 0.344 0.000 3.836 283 N HA 0.285 5.020 4.740 -0.008 0.000 0.229 283 N C -2.252 173.377 175.510 0.199 0.000 1.375 283 N CA -1.001 52.172 53.050 0.204 0.000 0.838 283 N CB 0.874 39.423 38.487 0.103 0.000 1.447 283 N HN 0.336 nan 8.380 nan 0.000 0.458 284 D N -1.489 118.999 120.400 0.147 0.000 2.493 284 D HA 0.826 5.461 4.640 -0.008 0.000 0.239 284 D C -1.164 175.200 176.300 0.107 0.000 1.049 284 D CA -0.064 54.017 54.000 0.135 0.000 1.008 284 D CB 2.100 42.975 40.800 0.126 0.000 1.398 284 D HN 0.818 nan 8.370 nan 0.000 0.513 285 S N -0.288 115.467 115.700 0.091 0.000 2.615 285 S HA 0.423 4.888 4.470 -0.008 0.000 0.268 285 S C -0.100 174.510 174.600 0.017 0.000 1.146 285 S CA -0.750 57.497 58.200 0.079 0.000 0.818 285 S CB 2.437 65.697 63.200 0.099 0.000 1.111 285 S HN 0.485 nan 8.310 nan 0.000 0.465 286 K N -1.082 119.287 120.400 -0.051 0.000 2.585 286 K HA 0.331 4.646 4.320 -0.008 0.000 0.210 286 K C 0.069 176.394 176.600 -0.458 0.000 1.504 286 K CA -0.027 56.074 56.287 -0.309 0.000 1.029 286 K CB 0.208 32.396 32.500 -0.521 0.000 1.332 286 K HN 0.660 nan 8.250 nan 0.000 0.569 287 Y N -0.653 119.706 120.300 0.099 0.000 2.697 287 Y HA 0.413 4.958 4.550 -0.009 0.000 0.268 287 Y C 1.439 177.429 175.900 0.151 0.000 1.092 287 Y CA 0.323 58.489 58.100 0.111 0.000 1.304 287 Y CB 0.464 38.985 38.460 0.102 0.000 1.446 287 Y HN 0.109 nan 8.280 nan 0.000 0.491 288 G N -1.085 107.914 108.800 0.331 0.000 3.253 288 G HA2 0.158 4.113 3.960 -0.008 0.000 0.175 288 G HA3 0.158 4.113 3.960 -0.008 0.000 0.175 288 G C -1.300 173.693 174.900 0.155 0.000 1.098 288 G CA -0.284 44.990 45.100 0.289 0.000 0.790 288 G HN -0.069 nan 8.290 nan 0.000 0.648 289 D N 0.855 121.284 120.400 0.048 0.000 2.713 289 D HA 0.222 4.857 4.640 -0.008 0.000 0.229 289 D C 0.490 176.824 176.300 0.057 0.000 1.136 289 D CA -0.344 53.664 54.000 0.013 0.000 1.010 289 D CB 0.036 40.753 40.800 -0.138 0.000 1.084 289 D HN 0.149 nan 8.370 nan 0.000 0.495 290 D N 0.991 121.454 120.400 0.105 0.000 2.264 290 D HA -0.125 4.510 4.640 -0.008 0.000 0.208 290 D C 0.305 176.651 176.300 0.076 0.000 0.966 290 D CA 0.440 54.510 54.000 0.117 0.000 0.864 290 D CB 0.029 40.926 40.800 0.161 0.000 0.933 290 D HN 0.413 nan 8.370 nan 0.000 0.499 291 D N -0.115 120.319 120.400 0.056 0.000 2.772 291 D HA -0.179 4.456 4.640 -0.008 0.000 0.233 291 D C 0.012 176.320 176.300 0.013 0.000 1.143 291 D CA 0.367 54.381 54.000 0.024 0.000 0.700 291 D CB -1.324 39.474 40.800 -0.003 0.000 1.076 291 D HN 0.325 nan 8.370 nan 0.000 0.430 292 L N 0.114 121.373 121.223 0.059 0.000 2.468 292 L HA 0.204 4.539 4.340 -0.008 0.000 0.254 292 L C 0.930 177.859 176.870 0.098 0.000 1.171 292 L CA -0.629 54.256 54.840 0.076 0.000 0.809 292 L CB 0.407 42.525 42.059 0.097 0.000 1.155 292 L HN -0.192 nan 8.230 nan 0.000 0.473 293 D N 1.440 121.916 120.400 0.126 0.000 2.531 293 D HA 0.180 4.815 4.640 -0.008 0.000 0.239 293 D C 0.209 176.587 176.300 0.129 0.000 1.144 293 D CA 0.271 54.358 54.000 0.145 0.000 0.869 293 D CB 0.585 41.464 40.800 0.132 0.000 1.160 293 D HN 0.589 nan 8.370 nan 0.000 0.484 294 A N 2.367 125.273 122.820 0.144 0.000 2.584 294 A HA 0.401 4.716 4.320 -0.008 0.000 0.239 294 A C 1.709 179.364 177.584 0.119 0.000 1.043 294 A CA 0.478 52.609 52.037 0.158 0.000 0.756 294 A CB -0.342 18.758 19.000 0.166 0.000 0.963 294 A HN 1.036 nan 8.150 nan 0.000 0.511 295 G N 0.890 109.771 108.800 0.135 0.000 2.196 295 G HA2 -0.079 3.876 3.960 -0.008 0.000 0.268 295 G HA3 -0.079 3.876 3.960 -0.008 0.000 0.268 295 G C 1.080 176.040 174.900 0.100 0.000 0.975 295 G CA 1.236 46.408 45.100 0.119 0.000 0.648 295 G HN 2.086 nan 8.290 nan 0.000 0.538 296 A N -0.719 122.157 122.820 0.093 0.000 2.119 296 A HA 0.469 4.784 4.320 -0.008 0.000 0.216 296 A C 2.165 179.795 177.584 0.075 0.000 1.152 296 A CA 1.789 53.873 52.037 0.079 0.000 0.708 296 A CB -0.110 18.938 19.000 0.080 0.000 0.805 296 A HN 0.503 nan 8.150 nan 0.000 0.460 297 I N -1.434 119.185 120.570 0.080 0.000 3.443 297 I HA 0.153 4.318 4.170 -0.008 0.000 0.277 297 I C 0.252 176.411 176.117 0.070 0.000 1.169 297 I CA 0.721 62.059 61.300 0.064 0.000 1.419 297 I CB -0.769 37.260 38.000 0.049 0.000 1.331 297 I HN 0.217 nan 8.210 nan 0.000 0.458 298 E N 2.439 122.693 120.200 0.090 0.000 3.108 298 E HA 0.194 4.539 4.350 -0.008 0.000 0.228 298 E C -1.818 174.868 176.600 0.144 0.000 1.176 298 E CA -1.382 55.081 56.400 0.105 0.000 0.881 298 E CB 1.769 31.519 29.700 0.083 0.000 1.354 298 E HN 0.118 nan 8.360 nan 0.000 0.400 299 P HA -0.206 nan 4.420 nan 0.000 0.218 299 P C 1.183 178.667 177.300 0.307 0.000 1.149 299 P CA 0.941 64.190 63.100 0.248 0.000 0.817 299 P CB 0.251 32.113 31.700 0.269 0.000 0.785 300 Y N 1.901 122.205 120.300 0.007 0.000 2.242 300 Y HA -0.098 4.447 4.550 -0.008 0.000 0.291 300 Y C 2.864 178.733 175.900 -0.053 0.000 1.137 300 Y CA 1.169 59.079 58.100 -0.317 0.000 1.181 300 Y CB -0.842 37.338 38.460 -0.467 0.000 0.989 300 Y HN -0.214 nan 8.280 nan 0.000 0.527 301 R N -0.353 120.146 120.500 -0.002 0.000 2.096 301 R HA -0.179 4.156 4.340 -0.008 0.000 0.235 301 R C 2.138 178.419 176.300 -0.030 0.000 1.127 301 R CA 1.644 57.704 56.100 -0.066 0.000 0.968 301 R CB -0.608 29.700 30.300 0.012 0.000 0.861 301 R HN 0.410 nan 8.270 nan 0.000 0.440 302 L N 0.420 121.695 121.223 0.087 0.000 2.056 302 L HA -0.094 4.241 4.340 -0.008 0.000 0.207 302 L C 1.958 178.939 176.870 0.186 0.000 1.078 302 L CA 1.633 56.565 54.840 0.153 0.000 0.749 302 L CB -0.776 41.410 42.059 0.211 0.000 0.901 302 L HN 0.261 nan 8.230 nan 0.000 0.433 303 F N -0.413 119.555 119.950 0.031 0.000 2.134 303 F HA -0.176 4.346 4.527 -0.008 0.000 0.299 303 F C 1.974 177.719 175.800 -0.091 0.000 1.097 303 F CA 1.620 59.638 58.000 0.030 0.000 1.264 303 F CB -0.333 38.705 39.000 0.064 0.000 1.001 303 F HN 0.051 nan 8.300 nan 0.000 0.479 304 L N -0.605 120.352 121.223 -0.443 0.000 2.141 304 L HA -0.175 4.160 4.340 -0.008 0.000 0.209 304 L C 2.368 178.998 176.870 -0.399 0.000 1.094 304 L CA 0.680 55.187 54.840 -0.555 0.000 0.763 304 L CB -0.742 41.029 42.059 -0.480 0.000 0.908 304 L HN 0.067 nan 8.230 nan 0.000 0.437 305 V N -0.759 118.976 119.914 -0.300 0.000 2.307 305 V HA -0.253 3.862 4.120 -0.008 0.000 0.245 305 V C 2.165 178.026 176.094 -0.390 0.000 1.045 305 V CA 1.737 63.830 62.300 -0.345 0.000 1.024 305 V CB -0.469 31.079 31.823 -0.458 0.000 0.651 305 V HN 0.229 nan 8.190 nan 0.000 0.449 306 F N 0.881 120.648 119.950 -0.304 0.000 2.365 306 F HA -0.108 4.414 4.527 -0.008 0.000 0.300 306 F C 2.225 177.854 175.800 -0.284 0.000 1.090 306 F CA 1.584 59.445 58.000 -0.232 0.000 1.408 306 F CB -0.542 38.339 39.000 -0.199 0.000 1.060 306 F HN 0.256 nan 8.300 nan 0.000 0.534 307 N N 0.291 118.782 118.700 -0.348 0.000 2.188 307 N HA -0.176 4.559 4.740 -0.008 0.000 0.184 307 N C 1.725 177.105 175.510 -0.217 0.000 1.018 307 N CA 1.455 54.273 53.050 -0.387 0.000 0.858 307 N CB -0.081 38.057 38.487 -0.582 0.000 0.989 307 N HN 0.059 nan 8.380 nan 0.000 0.426 308 E N 0.208 120.277 120.200 -0.218 0.000 2.107 308 E HA -0.056 4.289 4.350 -0.008 0.000 0.191 308 E C 2.079 178.592 176.600 -0.145 0.000 0.982 308 E CA 0.464 56.757 56.400 -0.179 0.000 0.809 308 E CB -0.219 29.371 29.700 -0.183 0.000 0.756 308 E HN 0.478 nan 8.360 nan 0.000 0.459 309 L N 0.211 121.387 121.223 -0.077 0.000 2.027 309 L HA -0.120 4.215 4.340 -0.008 0.000 0.206 309 L C 2.498 179.471 176.870 0.173 0.000 1.074 309 L CA 0.703 55.609 54.840 0.110 0.000 0.745 309 L CB -0.421 41.720 42.059 0.137 0.000 0.898 309 L HN -0.024 nan 8.230 nan 0.000 0.433 310 V N -0.127 119.880 119.914 0.155 0.000 2.427 310 V HA -0.288 3.827 4.120 -0.008 0.000 0.248 310 V C 2.311 178.427 176.094 0.036 0.000 1.051 310 V CA 1.937 64.331 62.300 0.157 0.000 1.048 310 V CB -0.511 31.363 31.823 0.084 0.000 0.666 310 V HN 0.556 nan 8.190 nan 0.000 0.456 311 D N 0.384 120.755 120.400 -0.048 0.000 2.178 311 D HA -0.163 4.472 4.640 -0.008 0.000 0.201 311 D C 2.044 178.264 176.300 -0.134 0.000 0.980 311 D CA 1.628 55.576 54.000 -0.086 0.000 0.842 311 D CB 0.310 41.043 40.800 -0.112 0.000 0.948 311 D HN 0.437 nan 8.370 nan 0.000 0.472 312 A N 0.815 123.488 122.820 -0.245 0.000 1.935 312 A HA -0.091 4.224 4.320 -0.008 0.000 0.214 312 A C 2.124 179.563 177.584 -0.242 0.000 1.178 312 A CA 1.243 52.999 52.037 -0.468 0.000 0.640 312 A CB -0.476 17.811 19.000 -1.189 0.000 0.825 312 A HN 0.362 nan 8.150 nan 0.000 0.447 313 E N 0.339 120.565 120.200 0.042 0.000 2.153 313 E HA -0.127 4.218 4.350 -0.008 0.000 0.194 313 E C 1.970 178.665 176.600 0.159 0.000 0.988 313 E CA 1.061 57.637 56.400 0.293 0.000 0.811 313 E CB -0.242 29.708 29.700 0.416 0.000 0.746 313 E HN 0.504 nan 8.360 nan 0.000 0.466 314 A N 1.371 124.240 122.820 0.081 0.000 1.898 314 A HA -0.135 4.180 4.320 -0.008 0.000 0.216 314 A C 2.160 179.764 177.584 0.034 0.000 1.181 314 A CA 1.431 53.499 52.037 0.052 0.000 0.620 314 A CB -0.307 18.704 19.000 0.018 0.000 0.819 314 A HN 0.215 nan 8.150 nan 0.000 0.442 315 R N -1.424 119.077 120.500 0.003 0.000 2.223 315 R HA 0.240 4.575 4.340 -0.008 0.000 0.198 315 R C 0.833 177.144 176.300 0.019 0.000 0.984 315 R CA 0.452 56.549 56.100 -0.005 0.000 1.018 315 R CB -0.144 30.130 30.300 -0.042 0.000 0.945 315 R HN 0.669 nan 8.270 nan 0.000 0.479 316 G N 2.258 111.084 108.800 0.043 0.000 2.502 316 G HA2 -0.211 3.745 3.960 -0.008 0.000 0.273 316 G HA3 -0.211 3.745 3.960 -0.008 0.000 0.273 316 G C -0.080 174.849 174.900 0.047 0.000 1.021 316 G CA -0.225 44.933 45.100 0.097 0.000 1.333 316 G HN 0.080 nan 8.290 nan 0.000 0.508 317 V N 2.412 122.325 119.914 -0.002 0.000 2.775 317 V HA 0.268 4.383 4.120 -0.008 0.000 0.299 317 V C 1.360 177.473 176.094 0.031 0.000 1.062 317 V CA -0.094 62.187 62.300 -0.032 0.000 1.063 317 V CB 1.604 33.339 31.823 -0.148 0.000 0.994 317 V HN 0.790 nan 8.190 nan 0.000 0.483 318 K N 2.810 123.229 120.400 0.032 0.000 2.472 318 K HA 0.207 4.522 4.320 -0.008 0.000 0.280 318 K C 1.085 177.737 176.600 0.086 0.000 1.028 318 K CA 0.951 57.278 56.287 0.067 0.000 1.045 318 K CB -0.166 32.368 32.500 0.057 0.000 0.902 318 K HN 1.154 nan 8.250 nan 0.000 0.478 319 G N 3.820 112.688 108.800 0.113 0.000 2.148 319 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.254 319 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.254 319 G C -0.344 174.602 174.900 0.076 0.000 0.981 319 G CA 0.211 45.400 45.100 0.148 0.000 0.670 319 G HN 0.617 nan 8.290 nan 0.000 0.528 320 F N 2.950 122.690 119.950 -0.350 0.000 2.303 320 F HA 0.644 5.166 4.527 -0.009 0.000 0.368 320 F C 0.280 175.647 175.800 -0.720 0.000 1.105 320 F CA -1.276 56.507 58.000 -0.360 0.000 1.153 320 F CB 0.444 39.310 39.000 -0.224 0.000 1.362 320 F HN 0.204 nan 8.300 nan 0.000 0.511 321 H N 4.974 123.811 119.070 -0.388 0.000 2.806 321 H HA 0.197 4.748 4.556 -0.008 0.000 0.218 321 H C -2.502 172.586 175.328 -0.399 0.000 1.392 321 H CA -1.472 54.353 56.048 -0.372 0.000 1.358 321 H CB 0.049 29.730 29.762 -0.134 0.000 1.944 321 H HN 0.416 nan 8.280 nan 0.000 0.530 322 P HA 0.062 nan 4.420 nan 0.000 0.264 322 P C -0.059 176.926 177.300 -0.525 0.000 1.179 322 P CA 0.123 62.892 63.100 -0.552 0.000 0.763 322 P CB 0.828 32.083 31.700 -0.742 0.000 0.806 323 A N 2.955 125.546 122.820 -0.381 0.000 2.690 323 A HA 0.267 4.583 4.320 -0.008 0.000 0.342 323 A C -0.440 177.077 177.584 -0.111 0.000 1.410 323 A CA -0.476 51.432 52.037 -0.215 0.000 0.958 323 A CB -0.669 18.295 19.000 -0.060 0.000 1.153 323 A HN 0.642 nan 8.150 nan 0.000 0.497 324 H N 1.324 120.418 119.070 0.040 0.000 2.683 324 H HA 0.519 5.070 4.556 -0.008 0.000 0.339 324 H C 0.003 175.441 175.328 0.183 0.000 1.081 324 H CA 0.159 56.324 56.048 0.195 0.000 1.432 324 H CB 1.146 31.126 29.762 0.363 0.000 1.462 324 H HN 0.726 nan 8.280 nan 0.000 0.557 325 M N 3.174 122.983 119.600 0.348 0.000 2.520 325 M HA 0.415 4.891 4.480 -0.008 0.000 0.283 325 M C -1.736 174.637 176.300 0.121 0.000 1.237 325 M CA -0.747 54.622 55.300 0.115 0.000 0.885 325 M CB 2.052 34.568 32.600 -0.140 0.000 1.727 325 M HN 0.516 nan 8.290 nan 0.000 0.468 326 I N 2.995 123.594 120.570 0.048 0.000 2.396 326 I HA 0.301 4.466 4.170 -0.008 0.000 0.292 326 I C -0.550 175.507 176.117 -0.099 0.000 0.999 326 I CA -0.400 60.946 61.300 0.076 0.000 1.310 326 I CB 1.310 39.351 38.000 0.068 0.000 1.404 326 I HN 0.613 nan 8.210 nan 0.000 0.496 327 N N 6.078 124.754 118.700 -0.041 0.000 2.648 327 N HA 0.325 5.060 4.740 -0.008 0.000 0.261 327 N C -1.365 174.155 175.510 0.017 0.000 1.138 327 N CA -0.408 52.622 53.050 -0.032 0.000 0.804 327 N CB 0.886 39.373 38.487 -0.000 0.000 1.237 327 N HN 0.572 nan 8.380 nan 0.000 0.532 328 Q N 0.076 119.855 119.800 -0.034 0.000 2.587 328 Q HA 0.606 4.941 4.340 -0.008 0.000 0.293 328 Q C -1.258 174.564 176.000 -0.296 0.000 1.083 328 Q CA -1.091 54.634 55.803 -0.130 0.000 0.792 328 Q CB 2.129 30.792 28.738 -0.124 0.000 1.484 328 Q HN 0.333 nan 8.270 nan 0.000 0.446 329 S N -0.207 115.261 115.700 -0.386 0.000 2.561 329 S HA 0.436 4.901 4.470 -0.008 0.000 0.303 329 S C -1.787 172.536 174.600 -0.461 0.000 1.110 329 S CA -0.568 57.439 58.200 -0.321 0.000 1.034 329 S CB 0.309 63.466 63.200 -0.072 0.000 1.010 329 S HN 0.575 nan 8.310 nan 0.000 0.482 330 H N 4.002 123.115 119.070 0.072 0.000 2.700 330 H HA 0.401 4.952 4.556 -0.008 0.000 0.269 330 H C 0.484 175.863 175.328 0.085 0.000 1.222 330 H CA -0.779 55.309 56.048 0.068 0.000 1.254 330 H CB 0.523 30.312 29.762 0.045 0.000 1.413 330 H HN 0.477 nan 8.280 nan 0.000 0.507 331 N N 1.665 120.453 118.700 0.146 0.000 2.415 331 N HA -0.052 4.683 4.740 -0.008 0.000 0.176 331 N C 0.927 176.541 175.510 0.173 0.000 1.042 331 N CA 0.677 53.824 53.050 0.162 0.000 0.902 331 N CB 0.850 39.431 38.487 0.157 0.000 0.986 331 N HN 0.487 nan 8.380 nan 0.000 0.447 332 V N -2.673 117.328 119.914 0.144 0.000 3.070 332 V HA 0.449 4.564 4.120 -0.008 0.000 0.355 332 V C -0.055 176.095 176.094 0.094 0.000 1.400 332 V CA -0.336 62.028 62.300 0.106 0.000 1.170 332 V CB -0.211 31.655 31.823 0.073 0.000 1.169 332 V HN 0.142 nan 8.190 nan 0.000 0.554 333 T N -3.774 110.849 114.554 0.115 0.000 2.812 333 T HA 0.476 4.821 4.350 -0.008 0.000 0.294 333 T C -1.246 173.504 174.700 0.084 0.000 1.159 333 T CA -0.321 61.832 62.100 0.089 0.000 1.008 333 T CB 2.155 71.072 68.868 0.082 0.000 1.289 333 T HN 0.173 nan 8.240 nan 0.000 0.514 334 D N 1.292 121.727 120.400 0.059 0.000 2.358 334 D HA 0.238 4.873 4.640 -0.008 0.000 0.258 334 D C -1.528 174.742 176.300 -0.050 0.000 1.223 334 D CA -1.887 52.145 54.000 0.054 0.000 0.886 334 D CB 1.379 42.245 40.800 0.109 0.000 1.120 334 D HN 0.098 nan 8.370 nan 0.000 0.482 335 P HA -0.171 nan 4.420 nan 0.000 0.216 335 P C 1.684 178.757 177.300 -0.379 0.000 1.157 335 P CA 1.169 64.122 63.100 -0.244 0.000 0.880 335 P CB 0.213 31.892 31.700 -0.034 0.000 0.791 336 I N -0.521 119.898 120.570 -0.252 0.000 2.163 336 I HA -0.263 3.902 4.170 -0.008 0.000 0.243 336 I C 2.263 178.101 176.117 -0.465 0.000 1.085 336 I CA 1.651 62.734 61.300 -0.362 0.000 1.347 336 I CB -0.778 36.965 38.000 -0.428 0.000 1.044 336 I HN 0.056 nan 8.210 nan 0.000 0.408 337 E N 0.466 120.396 120.200 -0.450 0.000 2.077 337 E HA -0.165 4.180 4.350 -0.008 0.000 0.193 337 E C 2.364 178.830 176.600 -0.222 0.000 0.989 337 E CA 1.456 57.658 56.400 -0.332 0.000 0.800 337 E CB -0.133 29.471 29.700 -0.159 0.000 0.746 337 E HN 0.358 nan 8.360 nan 0.000 0.452 338 S N 1.027 116.583 115.700 -0.241 0.000 2.368 338 S HA -0.084 4.381 4.470 -0.008 0.000 0.224 338 S C 2.045 176.526 174.600 -0.199 0.000 1.029 338 S CA 0.717 58.803 58.200 -0.189 0.000 0.988 338 S CB -0.144 62.941 63.200 -0.191 0.000 0.838 338 S HN 0.168 nan 8.310 nan 0.000 0.462 339 L N 0.891 121.911 121.223 -0.338 0.000 2.083 339 L HA -0.103 4.232 4.340 -0.008 0.000 0.209 339 L C 2.163 178.955 176.870 -0.130 0.000 1.083 339 L CA 1.035 55.757 54.840 -0.197 0.000 0.752 339 L CB -0.513 41.412 42.059 -0.224 0.000 0.899 339 L HN 0.317 nan 8.230 nan 0.000 0.433 340 I N -0.013 120.455 120.570 -0.170 0.000 2.142 340 I HA -0.315 3.850 4.170 -0.008 0.000 0.240 340 I C 2.064 178.135 176.117 -0.077 0.000 1.078 340 I CA 1.369 62.591 61.300 -0.129 0.000 1.343 340 I CB -0.333 37.565 38.000 -0.170 0.000 1.046 340 I HN 0.335 nan 8.210 nan 0.000 0.405 341 N N 0.273 118.930 118.700 -0.072 0.000 2.396 341 N HA -0.091 4.645 4.740 -0.008 0.000 0.180 341 N C 1.923 177.421 175.510 -0.019 0.000 1.028 341 N CA 0.930 53.958 53.050 -0.037 0.000 0.893 341 N CB -0.131 38.341 38.487 -0.025 0.000 0.967 341 N HN 0.189 nan 8.380 nan 0.000 0.440 342 S N 0.301 115.995 115.700 -0.010 0.000 2.371 342 S HA 0.044 4.509 4.470 -0.008 0.000 0.224 342 S C 2.033 176.630 174.600 -0.005 0.000 1.029 342 S CA 0.852 59.065 58.200 0.021 0.000 0.978 342 S CB -0.180 63.061 63.200 0.068 0.000 0.833 342 S HN 0.469 nan 8.310 nan 0.000 0.466 343 A N 2.249 125.061 122.820 -0.013 0.000 1.933 343 A HA -0.129 4.186 4.320 -0.008 0.000 0.218 343 A C 1.838 179.403 177.584 -0.032 0.000 1.175 343 A CA 1.468 53.499 52.037 -0.010 0.000 0.628 343 A CB -0.775 18.227 19.000 0.003 0.000 0.814 343 A HN 0.604 nan 8.150 nan 0.000 0.444 344 N N -0.543 118.135 118.700 -0.035 0.000 2.084 344 N HA -0.149 4.586 4.740 -0.008 0.000 0.190 344 N C 1.572 177.036 175.510 -0.076 0.000 1.030 344 N CA 1.152 54.174 53.050 -0.046 0.000 0.849 344 N CB -0.128 38.338 38.487 -0.035 0.000 1.012 344 N HN 0.364 nan 8.380 nan 0.000 0.423 345 E N 1.094 121.255 120.200 -0.065 0.000 2.110 345 E HA -0.111 4.234 4.350 -0.008 0.000 0.193 345 E C 2.032 178.535 176.600 -0.161 0.000 0.988 345 E CA 0.636 56.992 56.400 -0.073 0.000 0.804 345 E CB -0.153 29.538 29.700 -0.015 0.000 0.745 345 E HN 0.484 nan 8.360 nan 0.000 0.458 346 I N 0.403 120.847 120.570 -0.210 0.000 2.252 346 I HA -0.237 3.928 4.170 -0.008 0.000 0.245 346 I C 2.553 178.291 176.117 -0.631 0.000 1.102 346 I CA 0.989 62.042 61.300 -0.411 0.000 1.385 346 I CB -0.169 37.613 38.000 -0.363 0.000 1.064 346 I HN -0.025 nan 8.210 nan 0.000 0.414 347 R N 0.127 120.406 120.500 -0.367 0.000 2.148 347 R HA -0.102 4.233 4.340 -0.008 0.000 0.223 347 R C 2.420 178.531 176.300 -0.316 0.000 1.088 347 R CA 0.740 56.631 56.100 -0.349 0.000 0.985 347 R CB -0.206 30.029 30.300 -0.108 0.000 0.880 347 R HN 0.310 nan 8.270 nan 0.000 0.451 348 R N 0.580 120.928 120.500 -0.252 0.000 2.066 348 R HA -0.095 4.240 4.340 -0.008 0.000 0.232 348 R C 2.070 178.242 176.300 -0.213 0.000 1.131 348 R CA 1.565 57.553 56.100 -0.187 0.000 0.955 348 R CB -0.190 30.036 30.300 -0.123 0.000 0.851 348 R HN 0.173 nan 8.270 nan 0.000 0.432 349 A N 0.078 122.727 122.820 -0.285 0.000 1.930 349 A HA -0.212 4.103 4.320 -0.008 0.000 0.217 349 A C 2.000 179.331 177.584 -0.423 0.000 1.175 349 A CA 1.268 53.192 52.037 -0.189 0.000 0.627 349 A CB -0.848 18.067 19.000 -0.141 0.000 0.815 349 A HN 0.622 nan 8.150 nan 0.000 0.443 350 Y N 0.827 120.419 120.300 -1.180 0.000 2.145 350 Y HA -0.101 4.444 4.550 -0.008 0.000 0.286 350 Y C 2.600 178.236 175.900 -0.440 0.000 1.145 350 Y CA 1.170 58.619 58.100 -1.085 0.000 1.148 350 Y CB -0.721 36.815 38.460 -1.540 0.000 0.981 350 Y HN 0.297 nan 8.280 nan 0.000 0.507 351 A N 0.306 122.839 122.820 -0.478 0.000 1.877 351 A HA -0.256 4.059 4.320 -0.008 0.000 0.216 351 A C 2.120 179.563 177.584 -0.234 0.000 1.186 351 A CA 2.025 53.836 52.037 -0.376 0.000 0.620 351 A CB -0.792 18.083 19.000 -0.208 0.000 0.822 351 A HN 0.683 nan 8.150 nan 0.000 0.443 352 Q N -0.692 119.046 119.800 -0.102 0.000 2.119 352 Q HA -0.040 4.295 4.340 -0.008 0.000 0.201 352 Q C 2.355 178.509 176.000 0.256 0.000 0.972 352 Q CA 1.237 57.071 55.803 0.052 0.000 0.847 352 Q CB -0.379 28.399 28.738 0.066 0.000 0.903 352 Q HN 0.683 nan 8.270 nan 0.000 0.433 353 A N 0.638 123.589 122.820 0.219 0.000 1.969 353 A HA -0.145 4.170 4.320 -0.008 0.000 0.218 353 A C 1.932 179.497 177.584 -0.031 0.000 1.169 353 A CA 0.913 53.009 52.037 0.099 0.000 0.635 353 A CB -0.369 18.585 19.000 -0.077 0.000 0.810 353 A HN 0.250 nan 8.150 nan 0.000 0.445 354 L N -0.366 120.743 121.223 -0.189 0.000 2.265 354 L HA -0.032 4.303 4.340 -0.008 0.000 0.215 354 L C 2.068 178.880 176.870 -0.097 0.000 1.117 354 L CA 1.250 55.961 54.840 -0.215 0.000 0.782 354 L CB -0.585 41.239 42.059 -0.391 0.000 0.914 354 L HN 0.397 nan 8.230 nan 0.000 0.441 355 L N -1.737 119.458 121.223 -0.046 0.000 2.492 355 L HA 0.039 4.374 4.340 -0.008 0.000 0.223 355 L C 0.594 177.480 176.870 0.027 0.000 1.132 355 L CA -0.388 54.441 54.840 -0.018 0.000 0.850 355 L CB -0.117 41.926 42.059 -0.026 0.000 0.966 355 L HN -0.151 nan 8.230 nan 0.000 0.454 356 V N 1.208 121.163 119.914 0.069 0.000 2.599 356 V HA -0.114 4.001 4.120 -0.008 0.000 0.300 356 V C 0.489 176.611 176.094 0.047 0.000 1.034 356 V CA 0.105 62.460 62.300 0.091 0.000 1.115 356 V CB 0.633 32.523 31.823 0.111 0.000 0.934 356 V HN 0.142 nan 8.190 nan 0.000 0.485 357 D N 5.562 125.994 120.400 0.054 0.000 2.435 357 D HA 0.078 4.714 4.640 -0.008 0.000 0.230 357 D C 1.363 177.681 176.300 0.030 0.000 1.215 357 D CA -0.313 53.707 54.000 0.033 0.000 0.947 357 D CB 0.502 41.327 40.800 0.042 0.000 1.048 357 D HN 0.356 nan 8.370 nan 0.000 0.512 358 R N 2.842 123.349 120.500 0.012 0.000 2.105 358 R HA -0.137 4.198 4.340 -0.008 0.000 0.239 358 R C 1.812 178.104 176.300 -0.013 0.000 1.135 358 R CA 1.213 57.313 56.100 0.001 0.000 0.967 358 R CB -0.889 29.405 30.300 -0.011 0.000 0.861 358 R HN 0.479 nan 8.270 nan 0.000 0.442 359 A N 1.369 124.175 122.820 -0.024 0.000 1.877 359 A HA -0.070 4.245 4.320 -0.008 0.000 0.216 359 A C 2.448 179.982 177.584 -0.083 0.000 1.186 359 A CA 1.947 53.956 52.037 -0.048 0.000 0.620 359 A CB -0.674 18.299 19.000 -0.045 0.000 0.822 359 A HN 0.349 nan 8.150 nan 0.000 0.443 360 A N -0.606 122.169 122.820 -0.075 0.000 1.902 360 A HA -0.023 4.292 4.320 -0.008 0.000 0.217 360 A C 2.150 179.660 177.584 -0.124 0.000 1.181 360 A CA 1.751 53.695 52.037 -0.155 0.000 0.623 360 A CB -0.675 18.319 19.000 -0.012 0.000 0.818 360 A HN 0.704 nan 8.150 nan 0.000 0.443 361 L N -0.042 121.207 121.223 0.042 0.000 1.989 361 L HA -0.144 4.191 4.340 -0.008 0.000 0.211 361 L C 2.604 179.502 176.870 0.047 0.000 1.071 361 L CA 2.718 57.627 54.840 0.115 0.000 0.749 361 L CB -0.916 41.194 42.059 0.084 0.000 0.890 361 L HN 0.351 nan 8.230 nan 0.000 0.431 362 S N -0.632 115.060 115.700 -0.013 0.000 2.370 362 S HA -0.162 4.303 4.470 -0.008 0.000 0.226 362 S C 2.038 176.606 174.600 -0.054 0.000 1.033 362 S CA 1.397 59.580 58.200 -0.028 0.000 1.011 362 S CB -0.962 62.214 63.200 -0.040 0.000 0.852 362 S HN 0.701 nan 8.310 nan 0.000 0.457 363 G N -0.361 108.358 108.800 -0.135 0.000 2.433 363 G HA2 -0.178 3.777 3.960 -0.008 0.000 0.216 363 G HA3 -0.178 3.777 3.960 -0.008 0.000 0.216 363 G C 1.139 175.949 174.900 -0.150 0.000 1.186 363 G CA 1.003 45.981 45.100 -0.202 0.000 0.779 363 G HN 0.596 nan 8.290 nan 0.000 0.543 364 Y N 1.163 121.463 120.300 -0.001 0.000 2.333 364 Y HA -0.069 4.476 4.550 -0.008 0.000 0.290 364 Y C 3.094 178.994 175.900 -0.001 0.000 1.144 364 Y CA 1.166 59.266 58.100 0.001 0.000 1.228 364 Y CB -0.407 38.056 38.460 0.005 0.000 0.985 364 Y HN 0.320 nan 8.280 nan 0.000 0.542 365 Q N -0.354 119.522 119.800 0.126 0.000 2.083 365 Q HA -0.147 4.188 4.340 -0.008 0.000 0.198 365 Q C 1.989 178.015 176.000 0.042 0.000 0.969 365 Q CA 1.137 56.982 55.803 0.071 0.000 0.838 365 Q CB -0.069 28.692 28.738 0.039 0.000 0.900 365 Q HN 0.372 nan 8.270 nan 0.000 0.436 366 E N 0.957 121.170 120.200 0.022 0.000 2.153 366 E HA -0.143 4.202 4.350 -0.008 0.000 0.194 366 E C 1.018 177.629 176.600 0.019 0.000 0.988 366 E CA 0.973 57.378 56.400 0.008 0.000 0.811 366 E CB -0.030 29.663 29.700 -0.012 0.000 0.746 366 E HN 0.332 nan 8.360 nan 0.000 0.466 367 D N 0.009 120.431 120.400 0.036 0.000 2.340 367 D HA 0.009 4.644 4.640 -0.008 0.000 0.220 367 D C -0.230 176.104 176.300 0.057 0.000 1.039 367 D CA 0.000 54.028 54.000 0.047 0.000 0.866 367 D CB -0.306 40.533 40.800 0.066 0.000 0.913 367 D HN 0.158 nan 8.370 nan 0.000 0.523 368 N N 0.973 119.707 118.700 0.057 0.000 2.735 368 N HA -0.191 4.544 4.740 -0.008 0.000 0.248 368 N C -0.756 174.785 175.510 0.051 0.000 1.083 368 N CA 0.442 53.520 53.050 0.046 0.000 0.703 368 N CB -0.670 37.835 38.487 0.029 0.000 1.005 368 N HN 0.066 nan 8.380 nan 0.000 0.550 369 D N 0.017 120.468 120.400 0.085 0.000 2.564 369 D HA 0.476 5.111 4.640 -0.008 0.000 0.226 369 D C 1.081 177.386 176.300 0.008 0.000 1.149 369 D CA 0.257 54.292 54.000 0.058 0.000 0.994 369 D CB 0.133 41.016 40.800 0.139 0.000 1.029 369 D HN 0.362 nan 8.370 nan 0.000 0.517 370 A N 3.338 126.158 122.820 0.000 0.000 1.908 370 A HA -0.189 4.126 4.320 -0.008 0.000 0.218 370 A C 2.068 179.624 177.584 -0.046 0.000 1.181 370 A CA 1.080 53.111 52.037 -0.010 0.000 0.627 370 A CB -0.528 18.471 19.000 -0.003 0.000 0.818 370 A HN 0.594 nan 8.150 nan 0.000 0.445 371 L N -1.263 119.918 121.223 -0.069 0.000 1.989 371 L HA -0.184 4.151 4.340 -0.008 0.000 0.211 371 L C 2.449 179.219 176.870 -0.167 0.000 1.071 371 L CA 1.937 56.721 54.840 -0.093 0.000 0.749 371 L CB -0.228 41.781 42.059 -0.085 0.000 0.890 371 L HN 0.292 nan 8.230 nan 0.000 0.431 372 M N -0.772 118.644 119.600 -0.307 0.000 2.319 372 M HA -0.051 4.424 4.480 -0.008 0.000 0.265 372 M C 2.351 178.338 176.300 -0.522 0.000 1.068 372 M CA 1.381 56.316 55.300 -0.609 0.000 1.118 372 M CB -1.445 30.383 32.600 -1.287 0.000 1.395 372 M HN 0.476 nan 8.290 nan 0.000 0.435 373 A N -0.530 122.146 122.820 -0.240 0.000 1.873 373 A HA -0.146 4.169 4.320 -0.008 0.000 0.215 373 A C 2.380 179.974 177.584 0.017 0.000 1.186 373 A CA 2.316 54.355 52.037 0.003 0.000 0.616 373 A CB -1.145 17.893 19.000 0.064 0.000 0.823 373 A HN 0.409 nan 8.150 nan 0.000 0.442 374 T N -1.007 113.545 114.554 -0.004 0.000 2.867 374 T HA -0.114 4.231 4.350 -0.008 0.000 0.268 374 T C 1.904 176.627 174.700 0.038 0.000 1.057 374 T CA 1.789 63.915 62.100 0.044 0.000 1.136 374 T CB -0.217 68.672 68.868 0.035 0.000 0.874 374 T HN 0.591 nan 8.240 nan 0.000 0.466 375 E N 0.459 120.639 120.200 -0.032 0.000 2.150 375 E HA -0.061 4.284 4.350 -0.008 0.000 0.193 375 E C 2.143 178.745 176.600 0.004 0.000 0.985 375 E CA 1.493 57.870 56.400 -0.038 0.000 0.814 375 E CB -0.630 29.011 29.700 -0.098 0.000 0.752 375 E HN 0.381 nan 8.360 nan 0.000 0.466 376 T N 0.824 115.391 114.554 0.021 0.000 2.788 376 T HA -0.059 4.286 4.350 -0.008 0.000 0.268 376 T C 1.713 176.493 174.700 0.134 0.000 1.044 376 T CA 1.170 63.328 62.100 0.095 0.000 1.139 376 T CB -0.143 68.831 68.868 0.177 0.000 0.867 376 T HN 0.140 nan 8.240 nan 0.000 0.454 377 L N 0.257 121.583 121.223 0.171 0.000 2.072 377 L HA -0.023 4.312 4.340 -0.008 0.000 0.205 377 L C 2.731 179.752 176.870 0.252 0.000 1.079 377 L CA 0.916 55.938 54.840 0.303 0.000 0.752 377 L CB -0.375 41.907 42.059 0.372 0.000 0.906 377 L HN 0.060 nan 8.230 nan 0.000 0.436 378 K N 0.533 121.025 120.400 0.153 0.000 2.097 378 K HA -0.133 4.182 4.320 -0.008 0.000 0.206 378 K C 2.108 178.711 176.600 0.005 0.000 1.049 378 K CA 1.218 57.539 56.287 0.058 0.000 0.933 378 K CB -0.333 32.161 32.500 -0.011 0.000 0.717 378 K HN 0.288 nan 8.250 nan 0.000 0.442 379 R N 0.230 120.737 120.500 0.012 0.000 2.127 379 R HA -0.096 4.239 4.340 -0.008 0.000 0.238 379 R C 2.234 178.514 176.300 -0.033 0.000 1.134 379 R CA 1.320 57.410 56.100 -0.016 0.000 0.975 379 R CB -0.245 30.058 30.300 0.005 0.000 0.865 379 R HN 0.182 nan 8.270 nan 0.000 0.447 380 A N -0.028 122.795 122.820 0.005 0.000 1.878 380 A HA -0.150 4.165 4.320 -0.008 0.000 0.213 380 A C 1.909 179.401 177.584 -0.154 0.000 1.192 380 A CA 0.707 52.739 52.037 -0.008 0.000 0.619 380 A CB -0.624 18.465 19.000 0.148 0.000 0.837 380 A HN 0.393 nan 8.150 nan 0.000 0.446 381 Y N 0.918 120.924 120.300 -0.490 0.000 2.181 381 Y HA -0.148 4.397 4.550 -0.008 0.000 0.288 381 Y C 2.328 177.999 175.900 -0.381 0.000 1.146 381 Y CA 1.856 59.507 58.100 -0.748 0.000 1.164 381 Y CB -0.234 37.647 38.460 -0.964 0.000 0.982 381 Y HN 0.221 nan 8.280 nan 0.000 0.515 382 R N -0.221 120.062 120.500 -0.361 0.000 2.237 382 R HA -0.030 4.306 4.340 -0.008 0.000 0.219 382 R C 0.358 176.471 176.300 -0.312 0.000 1.080 382 R CA 0.944 56.825 56.100 -0.365 0.000 0.995 382 R CB -0.598 29.587 30.300 -0.191 0.000 0.875 382 R HN 0.176 nan 8.270 nan 0.000 0.462 383 T N 1.629 116.024 114.554 -0.265 0.000 2.834 383 T HA -0.035 4.310 4.350 -0.008 0.000 0.298 383 T C -0.111 174.458 174.700 -0.219 0.000 0.966 383 T CA -0.081 61.899 62.100 -0.201 0.000 1.141 383 T CB 0.896 69.673 68.868 -0.152 0.000 0.905 383 T HN -0.006 nan 8.240 nan 0.000 0.535 384 D N 3.554 123.848 120.400 -0.177 0.000 2.402 384 D HA 0.076 4.711 4.640 -0.008 0.000 0.235 384 D C 1.139 177.365 176.300 -0.124 0.000 1.226 384 D CA -0.657 53.249 54.000 -0.157 0.000 0.918 384 D CB 0.383 41.109 40.800 -0.125 0.000 1.043 384 D HN 0.363 nan 8.370 nan 0.000 0.506 385 V N 1.681 121.519 119.914 -0.126 0.000 3.620 385 V HA 0.104 4.220 4.120 -0.008 0.000 0.286 385 V C 1.688 177.747 176.094 -0.057 0.000 1.288 385 V CA 0.079 62.322 62.300 -0.095 0.000 1.178 385 V CB -0.019 31.740 31.823 -0.108 0.000 0.986 385 V HN 0.264 nan 8.190 nan 0.000 0.431 386 E N 2.612 122.778 120.200 -0.056 0.000 2.097 386 E HA -0.115 4.230 4.350 -0.008 0.000 0.196 386 E C -0.180 176.426 176.600 0.011 0.000 1.000 386 E CA 2.295 58.678 56.400 -0.030 0.000 0.804 386 E CB -1.428 28.251 29.700 -0.035 0.000 0.740 386 E HN 0.514 nan 8.360 nan 0.000 0.454 387 P HA -0.099 nan 4.420 nan 0.000 0.218 387 P C 1.144 178.580 177.300 0.227 0.000 1.148 387 P CA 1.232 64.407 63.100 0.124 0.000 0.822 387 P CB -0.011 31.763 31.700 0.123 0.000 0.784 388 I N -1.507 119.157 120.570 0.158 0.000 2.286 388 I HA -0.179 3.986 4.170 -0.008 0.000 0.245 388 I C 2.190 178.366 176.117 0.098 0.000 1.104 388 I CA 1.162 62.578 61.300 0.194 0.000 1.397 388 I CB -0.577 37.466 38.000 0.072 0.000 1.072 388 I HN -0.113 nan 8.210 nan 0.000 0.417 389 L N 0.590 121.836 121.223 0.038 0.000 2.046 389 L HA -0.164 4.171 4.340 -0.008 0.000 0.208 389 L C 2.857 179.734 176.870 0.013 0.000 1.077 389 L CA 1.315 56.163 54.840 0.014 0.000 0.747 389 L CB -0.848 41.203 42.059 -0.013 0.000 0.896 389 L HN 0.225 nan 8.230 nan 0.000 0.432 390 A N 0.097 122.925 122.820 0.014 0.000 1.898 390 A HA -0.221 4.094 4.320 -0.008 0.000 0.216 390 A C 2.215 179.780 177.584 -0.031 0.000 1.181 390 A CA 1.744 53.779 52.037 -0.003 0.000 0.620 390 A CB -0.374 18.627 19.000 0.001 0.000 0.819 390 A HN 0.382 nan 8.150 nan 0.000 0.442 391 E N 0.412 120.579 120.200 -0.055 0.000 2.072 391 E HA -0.008 4.337 4.350 -0.008 0.000 0.191 391 E C 1.975 178.514 176.600 -0.102 0.000 0.985 391 E CA 1.496 57.793 56.400 -0.171 0.000 0.801 391 E CB -0.493 28.929 29.700 -0.464 0.000 0.750 391 E HN 0.428 nan 8.360 nan 0.000 0.452 392 A N 0.924 123.725 122.820 -0.032 0.000 1.908 392 A HA -0.212 4.103 4.320 -0.008 0.000 0.218 392 A C 2.255 179.843 177.584 0.007 0.000 1.181 392 A CA 1.778 53.816 52.037 0.002 0.000 0.627 392 A CB -0.507 18.513 19.000 0.033 0.000 0.818 392 A HN 0.221 nan 8.150 nan 0.000 0.445 393 R N -1.238 119.265 120.500 0.005 0.000 2.075 393 R HA -0.076 4.259 4.340 -0.008 0.000 0.232 393 R C 2.551 178.852 176.300 0.000 0.000 1.126 393 R CA 1.338 57.446 56.100 0.013 0.000 0.963 393 R CB -0.324 29.983 30.300 0.010 0.000 0.858 393 R HN 0.559 nan 8.270 nan 0.000 0.435 394 R N 1.152 121.637 120.500 -0.024 0.000 2.091 394 R HA -0.123 4.212 4.340 -0.008 0.000 0.238 394 R C 2.029 178.310 176.300 -0.031 0.000 1.136 394 R CA 1.540 57.620 56.100 -0.035 0.000 0.959 394 R CB 0.004 30.266 30.300 -0.064 0.000 0.856 394 R HN 0.152 nan 8.270 nan 0.000 0.437 395 R N -0.683 119.794 120.500 -0.038 0.000 2.189 395 R HA -0.028 4.307 4.340 -0.008 0.000 0.218 395 R C 1.497 177.799 176.300 0.004 0.000 1.074 395 R CA 1.541 57.626 56.100 -0.026 0.000 0.991 395 R CB 0.130 30.409 30.300 -0.035 0.000 0.883 395 R HN 0.347 nan 8.270 nan 0.000 0.457 396 T N -3.664 110.901 114.554 0.019 0.000 3.134 396 T HA 0.294 4.639 4.350 -0.008 0.000 0.260 396 T C 1.122 175.849 174.700 0.046 0.000 1.027 396 T CA 0.255 62.380 62.100 0.042 0.000 0.913 396 T CB 1.126 70.035 68.868 0.069 0.000 1.046 396 T HN 0.316 nan 8.240 nan 0.000 0.553 397 G N 0.057 108.878 108.800 0.034 0.000 2.157 397 G HA2 -0.027 3.928 3.960 -0.008 0.000 0.239 397 G HA3 -0.027 3.928 3.960 -0.008 0.000 0.239 397 G C 0.420 175.348 174.900 0.046 0.000 0.982 397 G CA -0.292 44.835 45.100 0.045 0.000 0.650 397 G HN 0.995 nan 8.290 nan 0.000 0.527 398 G N -0.493 108.327 108.800 0.033 0.000 2.568 398 G HA2 0.847 4.802 3.960 -0.008 0.000 0.293 398 G HA3 0.847 4.802 3.960 -0.008 0.000 0.293 398 G C 0.189 175.099 174.900 0.016 0.000 1.347 398 G CA 0.208 45.325 45.100 0.029 0.000 1.039 398 G HN 1.497 nan 8.290 nan 0.000 0.523 399 A N -1.317 121.512 122.820 0.015 0.000 2.312 399 A HA 0.571 4.887 4.320 -0.008 0.000 0.326 399 A C 1.191 178.777 177.584 0.003 0.000 1.172 399 A CA -0.488 51.554 52.037 0.010 0.000 0.821 399 A CB 1.570 20.582 19.000 0.019 0.000 1.166 399 A HN 0.674 nan 8.150 nan 0.000 0.493 400 V N 1.070 120.982 119.914 -0.003 0.000 2.287 400 V HA -0.112 4.003 4.120 -0.008 0.000 0.248 400 V C 0.850 176.943 176.094 -0.001 0.000 1.053 400 V CA 2.426 64.722 62.300 -0.007 0.000 1.027 400 V CB -0.351 31.465 31.823 -0.011 0.000 0.646 400 V HN 0.892 nan 8.190 nan 0.000 0.447 401 D N -1.221 119.182 120.400 0.005 0.000 2.438 401 D HA 0.248 4.884 4.640 -0.008 0.000 0.257 401 D C -1.931 174.381 176.300 0.020 0.000 1.148 401 D CA -2.203 51.803 54.000 0.009 0.000 0.902 401 D CB 1.924 42.730 40.800 0.011 0.000 1.062 401 D HN 0.044 nan 8.370 nan 0.000 0.518 402 P HA -0.194 nan 4.420 nan 0.000 0.214 402 P C 1.659 178.993 177.300 0.056 0.000 1.169 402 P CA 0.788 63.901 63.100 0.021 0.000 0.908 402 P CB 0.423 32.117 31.700 -0.010 0.000 0.791 403 V N -0.169 119.769 119.914 0.041 0.000 2.343 403 V HA -0.272 3.843 4.120 -0.008 0.000 0.247 403 V C 2.470 178.645 176.094 0.135 0.000 1.051 403 V CA 2.256 64.609 62.300 0.089 0.000 1.036 403 V CB -1.809 30.040 31.823 0.044 0.000 0.654 403 V HN 0.118 nan 8.190 nan 0.000 0.451 404 A N -0.309 122.558 122.820 0.078 0.000 1.902 404 A HA -0.225 4.090 4.320 -0.008 0.000 0.217 404 A C 2.404 180.027 177.584 0.064 0.000 1.181 404 A CA 2.522 54.596 52.037 0.061 0.000 0.623 404 A CB -0.953 18.068 19.000 0.034 0.000 0.818 404 A HN 0.499 nan 8.150 nan 0.000 0.443 405 T N -1.644 112.952 114.554 0.069 0.000 2.821 405 T HA -0.133 4.212 4.350 -0.008 0.000 0.267 405 T C 1.776 176.528 174.700 0.087 0.000 1.046 405 T CA 1.532 63.668 62.100 0.060 0.000 1.139 405 T CB -0.409 68.490 68.868 0.051 0.000 0.871 405 T HN 0.573 nan 8.240 nan 0.000 0.454 406 Y N 2.293 122.593 120.300 0.000 0.000 2.128 406 Y HA -0.143 4.402 4.550 -0.008 0.000 0.284 406 Y C 2.419 178.342 175.900 0.039 0.000 1.154 406 Y CA 1.331 59.435 58.100 0.007 0.000 1.149 406 Y CB -0.173 38.283 38.460 -0.008 0.000 0.976 406 Y HN 0.008 nan 8.280 nan 0.000 0.505 407 R N -0.246 120.253 120.500 -0.003 0.000 2.115 407 R HA -0.047 4.288 4.340 -0.008 0.000 0.226 407 R C 2.460 178.710 176.300 -0.082 0.000 1.100 407 R CA 0.916 56.964 56.100 -0.085 0.000 0.980 407 R CB -0.518 29.803 30.300 0.034 0.000 0.875 407 R HN 0.430 nan 8.270 nan 0.000 0.445 408 A N 1.099 123.898 122.820 -0.035 0.000 1.969 408 A HA -0.148 4.167 4.320 -0.008 0.000 0.218 408 A C 2.174 179.734 177.584 -0.040 0.000 1.169 408 A CA 1.702 53.723 52.037 -0.027 0.000 0.635 408 A CB -0.373 18.623 19.000 -0.007 0.000 0.810 408 A HN 0.408 nan 8.150 nan 0.000 0.445 409 S N -1.376 114.291 115.700 -0.056 0.000 2.453 409 S HA 0.273 4.738 4.470 -0.008 0.000 0.231 409 S C 1.573 176.143 174.600 -0.051 0.000 1.005 409 S CA 1.236 59.414 58.200 -0.036 0.000 0.949 409 S CB -0.685 62.509 63.200 -0.010 0.000 0.774 409 S HN 1.946 nan 8.310 nan 0.000 0.510 410 G N 0.380 109.110 108.800 -0.116 0.000 2.160 410 G HA2 -0.386 3.569 3.960 -0.008 0.000 0.251 410 G HA3 -0.386 3.569 3.960 -0.008 0.000 0.251 410 G C 0.217 175.053 174.900 -0.107 0.000 1.008 410 G CA 0.503 45.536 45.100 -0.112 0.000 0.724 410 G HN 0.624 nan 8.290 nan 0.000 0.514 411 Y N 0.909 121.040 120.300 -0.282 0.000 2.081 411 Y HA -0.226 4.319 4.550 -0.008 0.000 0.280 411 Y C 2.805 178.633 175.900 -0.120 0.000 1.163 411 Y CA 2.864 60.853 58.100 -0.184 0.000 1.135 411 Y CB -0.222 38.134 38.460 -0.173 0.000 0.970 411 Y HN 0.336 nan 8.280 nan 0.000 0.498 412 R N 0.963 121.403 120.500 -0.100 0.000 2.103 412 R HA -0.189 4.146 4.340 -0.008 0.000 0.242 412 R C 2.232 178.470 176.300 -0.103 0.000 1.142 412 R CA 1.893 57.976 56.100 -0.029 0.000 0.960 412 R CB -1.259 29.080 30.300 0.064 0.000 0.858 412 R HN 0.448 nan 8.270 nan 0.000 0.439 413 A N 0.659 123.417 122.820 -0.104 0.000 1.930 413 A HA -0.141 4.174 4.320 -0.008 0.000 0.217 413 A C 2.264 179.779 177.584 -0.115 0.000 1.175 413 A CA 1.511 53.498 52.037 -0.084 0.000 0.627 413 A CB -0.642 18.319 19.000 -0.065 0.000 0.815 413 A HN 0.457 nan 8.150 nan 0.000 0.443 414 R N 0.361 120.758 120.500 -0.172 0.000 2.080 414 R HA -0.141 4.194 4.340 -0.008 0.000 0.236 414 R C 2.019 178.188 176.300 -0.219 0.000 1.137 414 R CA 2.484 58.470 56.100 -0.189 0.000 0.943 414 R CB -0.685 29.478 30.300 -0.229 0.000 0.846 414 R HN 0.494 nan 8.270 nan 0.000 0.431 415 V N -1.370 118.335 119.914 -0.349 0.000 2.759 415 V HA 0.033 4.148 4.120 -0.008 0.000 0.256 415 V C 2.367 178.390 176.094 -0.120 0.000 1.080 415 V CA 1.456 63.603 62.300 -0.255 0.000 1.101 415 V CB -0.959 30.671 31.823 -0.323 0.000 0.698 415 V HN 0.411 nan 8.190 nan 0.000 0.477 416 A N 0.947 123.707 122.820 -0.100 0.000 1.933 416 A HA 0.092 4.407 4.320 -0.008 0.000 0.218 416 A C 2.430 179.991 177.584 -0.037 0.000 1.175 416 A CA 2.136 54.145 52.037 -0.046 0.000 0.628 416 A CB -0.936 18.044 19.000 -0.033 0.000 0.814 416 A HN 0.944 nan 8.150 nan 0.000 0.444 417 A N -0.341 122.448 122.820 -0.050 0.000 2.066 417 A HA -0.026 4.289 4.320 -0.008 0.000 0.218 417 A C 1.768 179.334 177.584 -0.029 0.000 1.157 417 A CA 1.309 53.325 52.037 -0.035 0.000 0.670 417 A CB -0.307 18.670 19.000 -0.038 0.000 0.804 417 A HN 0.659 nan 8.150 nan 0.000 0.453 418 E N -0.584 119.593 120.200 -0.039 0.000 2.340 418 E HA 0.052 4.397 4.350 -0.008 0.000 0.194 418 E C 0.103 176.698 176.600 -0.009 0.000 0.996 418 E CA 0.097 56.483 56.400 -0.025 0.000 0.869 418 E CB 0.217 29.897 29.700 -0.034 0.000 0.835 418 E HN 0.437 nan 8.360 nan 0.000 0.493 419 R N 1.893 122.387 120.500 -0.009 0.000 2.343 419 R HA 0.333 4.668 4.340 -0.008 0.000 0.320 419 R C -2.662 173.644 176.300 0.009 0.000 0.956 419 R CA -2.007 54.097 56.100 0.007 0.000 0.836 419 R CB 1.204 31.512 30.300 0.013 0.000 1.151 419 R HN -0.116 nan 8.270 nan 0.000 0.450 420 P HA 0.119 nan 4.420 nan 0.000 0.276 420 P C -0.782 176.529 177.300 0.018 0.000 1.243 420 P CA -0.123 62.986 63.100 0.014 0.000 0.768 420 P CB 1.286 32.995 31.700 0.015 0.000 0.856 421 A N 2.651 125.482 122.820 0.018 0.000 2.272 421 A HA 0.302 4.617 4.320 -0.008 0.000 0.275 421 A C 1.620 179.216 177.584 0.021 0.000 1.096 421 A CA -0.045 52.006 52.037 0.023 0.000 0.822 421 A CB -0.045 18.971 19.000 0.026 0.000 1.088 421 A HN 0.461 nan 8.150 nan 0.000 0.495 422 S N -1.334 114.379 115.700 0.021 0.000 2.382 422 S HA 0.021 4.486 4.470 -0.008 0.000 0.228 422 S C 0.500 175.112 174.600 0.019 0.000 1.027 422 S CA 1.393 59.604 58.200 0.018 0.000 0.991 422 S CB -0.221 62.989 63.200 0.016 0.000 0.823 422 S HN 0.552 nan 8.310 nan 0.000 0.469 423 V N 0.128 120.056 119.914 0.023 0.000 2.888 423 V HA 0.668 4.783 4.120 -0.008 0.000 0.309 423 V C 0.120 176.229 176.094 0.024 0.000 1.114 423 V CA -1.271 61.042 62.300 0.023 0.000 0.940 423 V CB 1.584 33.423 31.823 0.026 0.000 1.021 423 V HN 0.330 nan 8.190 nan 0.000 0.426 424 A N 0.000 122.832 122.820 0.020 0.000 2.254 424 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 424 A CA 0.000 52.048 52.037 0.019 0.000 0.836 424 A CB 0.000 19.009 19.000 0.015 0.000 0.831 424 A HN 0.000 nan 8.150 nan 0.000 0.486