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 3ity_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 HMIDQSHNVT 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 0.000 175.827 175.800 0.044 0.000 0.967 4 F CA 0.000 58.012 58.000 0.020 0.000 1.383 4 F CB 0.000 39.007 39.000 0.012 0.000 1.145 5 R N 1.080 121.684 120.500 0.173 0.000 2.096 5 R HA 0.084 4.424 4.340 0.000 0.000 0.235 5 R C 0.405 176.830 176.300 0.208 0.000 1.127 5 R CA 1.142 57.352 56.100 0.184 0.000 0.968 5 R CB 0.010 30.344 30.300 0.058 0.000 0.861 5 R HN 0.319 nan 8.270 nan 0.000 0.440 6 I N 1.012 121.679 120.570 0.161 0.000 2.354 6 I HA 0.264 4.434 4.170 0.000 0.000 0.292 6 I C 0.221 176.409 176.117 0.118 0.000 0.989 6 I CA -1.706 59.672 61.300 0.129 0.000 1.188 6 I CB 1.114 39.160 38.000 0.078 0.000 1.342 6 I HN -0.069 nan 8.210 nan 0.000 0.457 7 A N 5.866 128.728 122.820 0.070 0.000 2.546 7 A HA 0.064 4.384 4.320 0.000 0.000 0.243 7 A C 1.258 178.803 177.584 -0.065 0.000 1.063 7 A CA 0.077 52.116 52.037 0.003 0.000 0.757 7 A CB 0.123 19.124 19.000 0.000 0.000 0.991 7 A HN 0.836 nan 8.150 nan 0.000 0.503 8 Q N 1.067 120.755 119.800 -0.187 0.000 2.135 8 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 8 Q C 1.439 177.363 176.000 -0.127 0.000 0.981 8 Q CA 1.703 57.368 55.803 -0.231 0.000 0.856 8 Q CB -0.142 28.361 28.738 -0.391 0.000 0.902 8 Q HN 0.997 nan 8.270 nan 0.000 0.425 9 D N 0.081 120.421 120.400 -0.099 0.000 2.178 9 D HA -0.137 4.503 4.640 0.000 0.000 0.201 9 D C 1.799 178.073 176.300 -0.043 0.000 0.980 9 D CA 1.122 55.083 54.000 -0.064 0.000 0.842 9 D CB -0.282 40.488 40.800 -0.051 0.000 0.948 9 D HN 0.138 nan 8.370 nan 0.000 0.472 10 V N 0.871 120.765 119.914 -0.034 0.000 2.379 10 V HA -0.180 3.940 4.120 0.000 0.000 0.245 10 V C 2.958 179.043 176.094 -0.015 0.000 1.044 10 V CA 0.993 63.283 62.300 -0.018 0.000 1.036 10 V CB -0.229 31.591 31.823 -0.005 0.000 0.664 10 V HN 0.097 nan 8.190 nan 0.000 0.453 11 V N 0.502 120.404 119.914 -0.020 0.000 2.295 11 V HA -0.261 3.859 4.120 0.000 0.000 0.246 11 V C 2.724 178.805 176.094 -0.022 0.000 1.049 11 V CA 2.114 64.406 62.300 -0.014 0.000 1.024 11 V CB -1.120 30.693 31.823 -0.017 0.000 0.648 11 V HN 0.553 nan 8.190 nan 0.000 0.447 12 A N -0.109 122.689 122.820 -0.037 0.000 1.902 12 A HA -0.248 4.072 4.320 0.000 0.000 0.217 12 A C 2.417 179.986 177.584 -0.026 0.000 1.181 12 A CA 2.036 54.052 52.037 -0.035 0.000 0.623 12 A CB -0.564 18.408 19.000 -0.047 0.000 0.818 12 A HN 0.481 nan 8.150 nan 0.000 0.443 13 R N -0.503 119.983 120.500 -0.024 0.000 2.081 13 R HA -0.129 4.212 4.340 0.000 0.000 0.235 13 R C 1.612 177.904 176.300 -0.013 0.000 1.131 13 R CA 1.573 57.662 56.100 -0.018 0.000 0.960 13 R CB -0.147 30.143 30.300 -0.017 0.000 0.856 13 R HN 0.409 nan 8.270 nan 0.000 0.436 14 E N 0.071 120.265 120.200 -0.009 0.000 2.358 14 E HA -0.088 4.262 4.350 0.000 0.000 0.195 14 E C 1.224 177.821 176.600 -0.005 0.000 1.010 14 E CA 0.712 57.109 56.400 -0.004 0.000 0.856 14 E CB -0.142 29.560 29.700 0.004 0.000 0.795 14 E HN 0.524 nan 8.360 nan 0.000 0.504 15 N N 0.645 119.338 118.700 -0.010 0.000 2.220 15 N HA -0.095 4.645 4.740 0.000 0.000 0.182 15 N C 1.168 176.668 175.510 -0.016 0.000 1.023 15 N CA 0.625 53.667 53.050 -0.014 0.000 0.856 15 N CB 0.178 38.655 38.487 -0.018 0.000 0.997 15 N HN 0.021 nan 8.380 nan 0.000 0.429 16 D N 0.970 121.360 120.400 -0.016 0.000 2.182 16 D HA -0.167 4.474 4.640 0.000 0.000 0.201 16 D C 1.781 178.074 176.300 -0.012 0.000 0.986 16 D CA 0.790 54.781 54.000 -0.016 0.000 0.847 16 D CB -0.175 40.615 40.800 -0.016 0.000 0.942 16 D HN 0.231 nan 8.370 nan 0.000 0.467 17 R N 0.699 121.193 120.500 -0.010 0.000 2.152 17 R HA -0.043 4.297 4.340 0.000 0.000 0.232 17 R C 1.426 177.722 176.300 -0.006 0.000 1.117 17 R CA 1.032 57.128 56.100 -0.007 0.000 0.981 17 R CB 0.198 30.494 30.300 -0.005 0.000 0.870 17 R HN 0.089 nan 8.270 nan 0.000 0.451 18 R N -1.249 119.247 120.500 -0.007 0.000 2.437 18 R HA 0.255 4.596 4.340 0.000 0.000 0.257 18 R C 1.685 177.980 176.300 -0.008 0.000 0.927 18 R CA 0.364 56.460 56.100 -0.006 0.000 1.078 18 R CB 0.690 30.988 30.300 -0.004 0.000 1.161 18 R HN 0.107 nan 8.270 nan 0.000 0.529 19 A N 0.998 123.810 122.820 -0.012 0.000 1.883 19 A HA -0.229 4.091 4.320 0.000 0.000 0.217 19 A C 2.149 179.726 177.584 -0.011 0.000 1.186 19 A CA 2.133 54.160 52.037 -0.017 0.000 0.624 19 A CB -0.580 18.408 19.000 -0.020 0.000 0.822 19 A HN 0.269 nan 8.150 nan 0.000 0.444 20 S N -0.533 115.163 115.700 -0.006 0.000 2.353 20 S HA -0.083 4.388 4.470 0.000 0.000 0.222 20 S C 2.229 176.831 174.600 0.004 0.000 1.035 20 S CA 1.796 59.995 58.200 -0.002 0.000 1.025 20 S CB -0.560 62.638 63.200 -0.002 0.000 0.902 20 S HN 0.885 nan 8.310 nan 0.000 0.440 21 A N 1.282 124.104 122.820 0.003 0.000 1.902 21 A HA -0.026 4.294 4.320 0.000 0.000 0.217 21 A C 2.167 179.761 177.584 0.016 0.000 1.181 21 A CA 1.717 53.758 52.037 0.007 0.000 0.623 21 A CB -0.913 18.089 19.000 0.003 0.000 0.818 21 A HN 0.580 nan 8.150 nan 0.000 0.443 22 L N 0.166 121.398 121.223 0.014 0.000 2.046 22 L HA -0.145 4.195 4.340 0.000 0.000 0.208 22 L C 2.286 179.188 176.870 0.055 0.000 1.077 22 L CA 2.707 57.563 54.840 0.027 0.000 0.747 22 L CB -0.614 41.444 42.059 -0.002 0.000 0.896 22 L HN 0.491 nan 8.230 nan 0.000 0.432 23 K N -0.853 119.567 120.400 0.033 0.000 2.063 23 K HA -0.201 4.119 4.320 0.000 0.000 0.208 23 K C 1.915 178.561 176.600 0.076 0.000 1.048 23 K CA 1.592 57.910 56.287 0.053 0.000 0.928 23 K CB -0.090 32.424 32.500 0.023 0.000 0.713 23 K HN 0.351 nan 8.250 nan 0.000 0.442 24 E N 1.251 121.478 120.200 0.046 0.000 2.051 24 E HA -0.186 4.164 4.350 0.000 0.000 0.192 24 E C 1.836 178.458 176.600 0.037 0.000 0.991 24 E CA 1.276 57.696 56.400 0.033 0.000 0.799 24 E CB -0.298 29.411 29.700 0.016 0.000 0.748 24 E HN 0.453 nan 8.360 nan 0.000 0.449 25 D N -0.180 120.247 120.400 0.045 0.000 2.117 25 D HA -0.144 4.496 4.640 0.000 0.000 0.198 25 D C 1.953 178.284 176.300 0.052 0.000 0.982 25 D CA 0.719 54.739 54.000 0.034 0.000 0.828 25 D CB -0.414 40.405 40.800 0.031 0.000 0.967 25 D HN 0.193 nan 8.370 nan 0.000 0.464 26 Y N 2.060 122.345 120.300 -0.024 0.000 2.181 26 Y HA -0.163 4.388 4.550 0.000 0.000 0.288 26 Y C 2.141 178.027 175.900 -0.022 0.000 1.146 26 Y CA 1.576 59.662 58.100 -0.024 0.000 1.164 26 Y CB 0.061 38.510 38.460 -0.019 0.000 0.982 26 Y HN -0.034 nan 8.280 nan 0.000 0.515 27 E N -0.344 119.906 120.200 0.084 0.000 2.072 27 E HA -0.184 4.166 4.350 0.000 0.000 0.191 27 E C 2.367 178.932 176.600 -0.059 0.000 0.985 27 E CA 0.867 57.272 56.400 0.009 0.000 0.801 27 E CB -0.312 29.418 29.700 0.049 0.000 0.750 27 E HN 0.547 nan 8.360 nan 0.000 0.452 28 A N 1.431 124.224 122.820 -0.044 0.000 1.902 28 A HA -0.167 4.153 4.320 0.000 0.000 0.217 28 A C 2.184 179.712 177.584 -0.093 0.000 1.181 28 A CA 1.063 53.066 52.037 -0.056 0.000 0.623 28 A CB -0.502 18.474 19.000 -0.039 0.000 0.818 28 A HN 0.218 nan 8.150 nan 0.000 0.443 29 L N 0.110 121.255 121.223 -0.131 0.000 2.093 29 L HA 0.036 4.376 4.340 0.000 0.000 0.208 29 L C 2.352 179.096 176.870 -0.210 0.000 1.085 29 L CA 2.188 56.928 54.840 -0.167 0.000 0.755 29 L CB -1.054 40.890 42.059 -0.192 0.000 0.904 29 L HN 0.290 nan 8.230 nan 0.000 0.435 30 G N -1.019 107.609 108.800 -0.287 0.000 2.422 30 G HA2 -0.244 3.717 3.960 0.000 0.000 0.218 30 G HA3 -0.244 3.717 3.960 0.000 0.000 0.218 30 G C 1.575 176.387 174.900 -0.145 0.000 1.146 30 G CA 0.780 45.721 45.100 -0.266 0.000 0.769 30 G HN 0.619 nan 8.290 nan 0.000 0.547 31 A N 1.099 123.852 122.820 -0.111 0.000 1.897 31 A HA -0.079 4.241 4.320 0.000 0.000 0.215 31 A C 2.219 179.761 177.584 -0.069 0.000 1.181 31 A CA 1.807 53.800 52.037 -0.073 0.000 0.620 31 A CB -0.565 18.402 19.000 -0.055 0.000 0.821 31 A HN 0.432 nan 8.150 nan 0.000 0.443 32 N N 0.519 119.172 118.700 -0.078 0.000 2.120 32 N HA -0.123 4.617 4.740 0.000 0.000 0.188 32 N C 1.733 177.201 175.510 -0.070 0.000 1.024 32 N CA 1.646 54.654 53.050 -0.070 0.000 0.852 32 N CB -0.293 38.149 38.487 -0.075 0.000 1.003 32 N HN 0.496 nan 8.380 nan 0.000 0.424 33 L N 0.707 121.877 121.223 -0.088 0.000 2.093 33 L HA -0.078 4.263 4.340 0.000 0.000 0.208 33 L C 2.732 179.564 176.870 -0.064 0.000 1.085 33 L CA 1.069 55.860 54.840 -0.081 0.000 0.755 33 L CB -0.517 41.479 42.059 -0.105 0.000 0.904 33 L HN 0.176 nan 8.230 nan 0.000 0.435 34 A N 0.249 123.030 122.820 -0.064 0.000 1.877 34 A HA -0.211 4.110 4.320 0.000 0.000 0.216 34 A C 2.347 179.908 177.584 -0.037 0.000 1.186 34 A CA 1.423 53.432 52.037 -0.048 0.000 0.620 34 A CB -0.493 18.479 19.000 -0.046 0.000 0.822 34 A HN 0.315 nan 8.150 nan 0.000 0.443 35 R N -0.843 119.634 120.500 -0.038 0.000 2.193 35 R HA -0.038 4.302 4.340 0.000 0.000 0.229 35 R C 1.689 177.973 176.300 -0.027 0.000 1.110 35 R CA 1.106 57.188 56.100 -0.030 0.000 0.988 35 R CB -0.173 30.109 30.300 -0.031 0.000 0.871 35 R HN 0.444 nan 8.270 nan 0.000 0.458 36 R N -0.569 119.912 120.500 -0.031 0.000 2.334 36 R HA 0.084 4.424 4.340 0.000 0.000 0.216 36 R C 0.696 176.983 176.300 -0.022 0.000 0.905 36 R CA 0.521 56.607 56.100 -0.025 0.000 1.064 36 R CB 0.863 31.145 30.300 -0.029 0.000 1.046 36 R HN 0.334 nan 8.270 nan 0.000 0.508 37 G N 1.034 109.819 108.800 -0.025 0.000 2.137 37 G HA2 -0.233 3.727 3.960 0.000 0.000 0.237 37 G HA3 -0.233 3.727 3.960 0.000 0.000 0.237 37 G C -0.075 174.810 174.900 -0.025 0.000 1.002 37 G CA 0.045 45.132 45.100 -0.022 0.000 0.702 37 G HN 0.142 nan 8.290 nan 0.000 0.515 38 V N 0.348 120.242 119.914 -0.033 0.000 2.555 38 V HA 0.576 4.696 4.120 0.000 0.000 0.302 38 V C -0.281 175.786 176.094 -0.045 0.000 1.038 38 V CA -0.604 61.673 62.300 -0.039 0.000 0.887 38 V CB 2.004 33.799 31.823 -0.047 0.000 0.991 38 V HN 0.326 nan 8.190 nan 0.000 0.434 39 D N 3.244 123.622 120.400 -0.037 0.000 2.396 39 D HA 0.230 4.870 4.640 0.000 0.000 0.225 39 D C 0.954 177.228 176.300 -0.042 0.000 1.121 39 D CA -0.220 53.760 54.000 -0.034 0.000 0.853 39 D CB 1.081 41.871 40.800 -0.016 0.000 1.043 39 D HN 0.517 nan 8.370 nan 0.000 0.500 40 I N 3.180 123.706 120.570 -0.073 0.000 2.248 40 I HA -0.247 3.924 4.170 0.000 0.000 0.248 40 I C 1.431 177.542 176.117 -0.009 0.000 1.107 40 I CA 1.227 62.468 61.300 -0.098 0.000 1.373 40 I CB 0.326 38.174 38.000 -0.253 0.000 1.055 40 I HN 0.400 nan 8.210 nan 0.000 0.418 41 E N 0.996 121.214 120.200 0.030 0.000 2.110 41 E HA -0.215 4.135 4.350 0.000 0.000 0.193 41 E C 2.204 178.836 176.600 0.052 0.000 0.988 41 E CA 1.364 57.812 56.400 0.080 0.000 0.804 41 E CB -0.380 29.361 29.700 0.069 0.000 0.745 41 E HN 0.666 nan 8.360 nan 0.000 0.458 42 A N 0.718 123.553 122.820 0.024 0.000 1.969 42 A HA -0.102 4.218 4.320 0.000 0.000 0.218 42 A C 2.565 180.156 177.584 0.012 0.000 1.169 42 A CA 1.210 53.257 52.037 0.018 0.000 0.635 42 A CB -0.380 18.622 19.000 0.004 0.000 0.810 42 A HN 0.137 nan 8.150 nan 0.000 0.445 43 V N -0.583 119.328 119.914 -0.004 0.000 2.323 43 V HA -0.177 3.943 4.120 0.000 0.000 0.244 43 V C 2.698 178.801 176.094 0.015 0.000 1.041 43 V CA 2.348 64.630 62.300 -0.029 0.000 1.025 43 V CB -1.307 30.480 31.823 -0.060 0.000 0.656 43 V HN 0.559 nan 8.190 nan 0.000 0.451 44 T N 0.782 115.371 114.554 0.058 0.000 2.720 44 T HA -0.188 4.163 4.350 0.000 0.000 0.268 44 T C 2.062 176.807 174.700 0.074 0.000 1.037 44 T CA 1.678 63.834 62.100 0.093 0.000 1.144 44 T CB -0.463 68.505 68.868 0.166 0.000 0.864 44 T HN 0.555 nan 8.240 nan 0.000 0.444 45 A N 1.598 124.457 122.820 0.066 0.000 1.933 45 A HA -0.129 4.191 4.320 0.000 0.000 0.218 45 A C 2.265 179.889 177.584 0.067 0.000 1.175 45 A CA 1.515 53.587 52.037 0.058 0.000 0.628 45 A CB -0.356 18.675 19.000 0.052 0.000 0.814 45 A HN 0.477 nan 8.150 nan 0.000 0.444 46 K N -0.683 119.770 120.400 0.089 0.000 2.076 46 K HA 0.042 4.362 4.320 0.000 0.000 0.204 46 K C 1.832 178.569 176.600 0.229 0.000 1.051 46 K CA 1.042 57.424 56.287 0.159 0.000 0.949 46 K CB -0.251 32.362 32.500 0.189 0.000 0.726 46 K HN 0.265 nan 8.250 nan 0.000 0.443 47 V N 3.028 123.062 119.914 0.200 0.000 2.332 47 V HA -0.254 3.866 4.120 0.000 0.000 0.248 47 V C 2.198 178.346 176.094 0.090 0.000 1.055 47 V CA 2.151 64.572 62.300 0.201 0.000 1.038 47 V CB -0.651 31.235 31.823 0.106 0.000 0.651 47 V HN 0.474 nan 8.190 nan 0.000 0.450 48 E N -0.311 119.920 120.200 0.051 0.000 2.478 48 E HA -0.154 4.196 4.350 0.000 0.000 0.198 48 E C 1.440 177.991 176.600 -0.081 0.000 1.046 48 E CA 0.604 57.020 56.400 0.026 0.000 0.870 48 E CB -0.060 29.669 29.700 0.049 0.000 0.818 48 E HN 0.388 nan 8.360 nan 0.000 0.527 49 K N 0.408 120.687 120.400 -0.202 0.000 2.387 49 K HA 0.150 4.470 4.320 0.000 0.000 0.203 49 K C -0.610 175.385 176.600 -1.009 0.000 1.030 49 K CA -0.297 55.655 56.287 -0.559 0.000 1.099 49 K CB 0.191 32.564 32.500 -0.212 0.000 0.863 49 K HN 0.102 nan 8.250 nan 0.000 0.529 50 F N 1.659 121.146 119.950 -0.772 0.000 2.404 50 F HA 0.307 4.834 4.527 0.000 0.000 0.358 50 F C -0.585 174.855 175.800 -0.599 0.000 1.120 50 F CA -0.883 56.703 58.000 -0.690 0.000 1.144 50 F CB 0.234 38.845 39.000 -0.648 0.000 1.133 50 F HN -0.220 nan 8.300 nan 0.000 0.495 51 F N 5.035 124.603 119.950 -0.636 0.000 2.538 51 F HA 0.706 5.234 4.527 0.000 0.000 0.325 51 F C -0.472 175.063 175.800 -0.441 0.000 1.066 51 F CA -1.456 56.314 58.000 -0.383 0.000 0.946 51 F CB 1.575 40.432 39.000 -0.238 0.000 1.199 51 F HN 0.190 nan 8.300 nan 0.000 0.473 52 V N 1.595 121.528 119.914 0.033 0.000 2.733 52 V HA 0.837 4.957 4.120 0.000 0.000 0.306 52 V C -0.747 175.375 176.094 0.048 0.000 1.084 52 V CA -0.840 61.498 62.300 0.063 0.000 0.905 52 V CB 1.535 33.434 31.823 0.127 0.000 1.010 52 V HN 1.060 nan 8.190 nan 0.000 0.424 53 A N 5.593 128.440 122.820 0.046 0.000 2.425 53 A HA 0.646 4.966 4.320 0.000 0.000 0.249 53 A C -0.285 177.271 177.584 -0.047 0.000 1.084 53 A CA -0.092 51.939 52.037 -0.011 0.000 0.781 53 A CB 0.712 19.714 19.000 0.004 0.000 1.019 53 A HN 1.105 nan 8.150 nan 0.000 0.490 54 V N 4.929 124.790 119.914 -0.089 0.000 2.472 54 V HA 0.407 4.527 4.120 0.000 0.000 0.290 54 V C -2.010 173.942 176.094 -0.236 0.000 1.037 54 V CA -1.446 60.769 62.300 -0.142 0.000 0.908 54 V CB 1.757 33.509 31.823 -0.120 0.000 0.985 54 V HN 0.871 nan 8.190 nan 0.000 0.454 55 P HA 0.154 nan 4.420 nan 0.000 0.286 55 P C 0.727 177.682 177.300 -0.575 0.000 1.269 55 P CA -0.176 62.364 63.100 -0.934 0.000 0.787 55 P CB 1.468 32.069 31.700 -1.832 0.000 0.920 56 S N 2.936 118.531 115.700 -0.174 0.000 2.400 56 S HA -0.192 4.278 4.470 0.000 0.000 0.232 56 S C 1.541 176.254 174.600 0.189 0.000 1.025 56 S CA 0.900 59.172 58.200 0.121 0.000 0.993 56 S CB -1.482 61.917 63.200 0.333 0.000 0.808 56 S HN 0.711 nan 8.310 nan 0.000 0.478 57 W N 1.730 123.170 121.300 0.232 0.000 2.937 57 W HA 0.532 5.192 4.660 0.000 0.000 0.245 57 W C 1.800 178.397 176.519 0.129 0.000 1.306 57 W CA -0.222 57.228 57.345 0.175 0.000 1.470 57 W CB -0.726 28.910 29.460 0.293 0.000 1.132 57 W HN 0.201 nan 8.180 nan 0.000 0.675 58 G N 1.491 110.173 108.800 -0.196 0.000 2.572 58 G HA2 -0.122 3.838 3.960 0.000 0.000 0.216 58 G HA3 -0.122 3.838 3.960 0.000 0.000 0.216 58 G C 1.251 176.222 174.900 0.118 0.000 1.133 58 G CA 1.198 46.277 45.100 -0.035 0.000 0.791 58 G HN 0.427 nan 8.290 nan 0.000 0.538 59 V N -1.457 118.487 119.914 0.050 0.000 3.461 59 V HA 0.410 4.530 4.120 0.000 0.000 0.267 59 V C 1.242 177.387 176.094 0.086 0.000 1.186 59 V CA 0.135 62.461 62.300 0.043 0.000 1.154 59 V CB -0.603 31.239 31.823 0.033 0.000 0.802 59 V HN 0.210 nan 8.190 nan 0.000 0.474 60 G N -0.005 108.862 108.800 0.112 0.000 2.412 60 G HA2 0.487 4.447 3.960 0.000 0.000 0.318 60 G HA3 0.487 4.447 3.960 0.000 0.000 0.318 60 G C -0.306 174.668 174.900 0.123 0.000 1.146 60 G CA -0.367 44.791 45.100 0.097 0.000 0.882 60 G HN 0.186 nan 8.290 nan 0.000 0.501 61 T N 0.719 115.336 114.554 0.106 0.000 2.888 61 T HA 0.441 4.792 4.350 0.000 0.000 0.301 61 T C 1.003 175.762 174.700 0.098 0.000 1.001 61 T CA 0.537 62.712 62.100 0.125 0.000 1.147 61 T CB 1.065 70.004 68.868 0.119 0.000 0.931 61 T HN 0.706 nan 8.240 nan 0.000 0.541 62 G N 1.041 109.905 108.800 0.108 0.000 2.535 62 G HA2 0.711 4.671 3.960 0.000 0.000 0.303 62 G HA3 0.711 4.671 3.960 0.000 0.000 0.303 62 G C -0.060 174.884 174.900 0.073 0.000 1.237 62 G CA -0.393 44.750 45.100 0.071 0.000 0.986 62 G HN 0.974 nan 8.290 nan 0.000 0.494 63 G N -1.848 106.983 108.800 0.052 0.000 2.721 63 G HA2 0.716 4.676 3.960 0.000 0.000 0.296 63 G HA3 0.716 4.676 3.960 0.000 0.000 0.296 63 G C -0.438 174.498 174.900 0.060 0.000 1.383 63 G CA 0.336 45.468 45.100 0.052 0.000 0.788 63 G HN 1.115 nan 8.290 nan 0.000 0.500 64 T N -2.980 111.618 114.554 0.074 0.000 2.841 64 T HA 0.446 4.796 4.350 0.000 0.000 0.276 64 T C 1.418 176.127 174.700 0.014 0.000 1.003 64 T CA -0.230 61.925 62.100 0.092 0.000 0.995 64 T CB 1.694 70.691 68.868 0.215 0.000 1.260 64 T HN 0.790 nan 8.240 nan 0.000 0.581 65 R N -0.581 119.872 120.500 -0.078 0.000 2.285 65 R HA 0.095 4.436 4.340 0.000 0.000 0.213 65 R C 1.084 177.173 176.300 -0.353 0.000 1.068 65 R CA 1.104 57.059 56.100 -0.242 0.000 1.004 65 R CB -0.706 29.380 30.300 -0.357 0.000 0.873 65 R HN 0.516 nan 8.270 nan 0.000 0.467 66 F N 0.891 120.843 119.950 0.004 0.000 2.446 66 F HA 0.394 4.921 4.527 0.000 0.000 0.292 66 F C 1.084 176.844 175.800 -0.067 0.000 1.096 66 F CA 0.558 58.554 58.000 -0.008 0.000 1.438 66 F CB 0.399 39.413 39.000 0.025 0.000 1.107 66 F HN 0.214 nan 8.300 nan 0.000 0.546 67 A N -0.314 122.529 122.820 0.037 0.000 2.549 67 A HA 0.616 4.936 4.320 0.000 0.000 0.291 67 A C -1.244 176.144 177.584 -0.327 0.000 1.034 67 A CA -0.868 51.025 52.037 -0.241 0.000 0.655 67 A CB 0.926 19.634 19.000 -0.487 0.000 1.299 67 A HN 0.057 nan 8.150 nan 0.000 0.427 68 R N 0.510 120.731 120.500 -0.466 0.000 2.502 68 R HA 0.675 5.015 4.340 0.000 0.000 0.300 68 R C -2.072 173.987 176.300 -0.403 0.000 0.984 68 R CA -0.473 55.456 56.100 -0.284 0.000 0.882 68 R CB 0.763 30.986 30.300 -0.128 0.000 1.180 68 R HN 0.560 nan 8.270 nan 0.000 0.444 69 F N 5.998 125.979 119.950 0.051 0.000 2.319 69 F HA 0.340 4.867 4.527 0.000 0.000 0.356 69 F C -1.561 174.267 175.800 0.047 0.000 1.100 69 F CA -2.115 55.913 58.000 0.047 0.000 1.220 69 F CB 0.993 40.023 39.000 0.049 0.000 1.506 69 F HN 0.306 nan 8.300 nan 0.000 0.512 70 P HA 0.167 nan 4.420 nan 0.000 0.269 70 P C 0.345 177.719 177.300 0.123 0.000 1.209 70 P CA 0.090 63.260 63.100 0.117 0.000 0.776 70 P CB 1.430 33.172 31.700 0.070 0.000 0.876 71 G N 1.369 110.233 108.800 0.105 0.000 2.606 71 G HA2 0.529 4.489 3.960 0.000 0.000 0.262 71 G HA3 0.529 4.489 3.960 0.000 0.000 0.262 71 G C -0.300 174.644 174.900 0.074 0.000 1.394 71 G CA -0.363 44.793 45.100 0.093 0.000 1.044 71 G HN 0.666 nan 8.290 nan 0.000 0.553 72 T N -3.600 110.993 114.554 0.066 0.000 2.918 72 T HA 0.466 4.816 4.350 0.000 0.000 0.283 72 T C 1.139 175.868 174.700 0.048 0.000 1.001 72 T CA 0.669 62.798 62.100 0.048 0.000 1.041 72 T CB 1.121 70.010 68.868 0.034 0.000 1.028 72 T HN 2.153 nan 8.240 nan 0.000 0.511 73 G N 1.319 110.137 108.800 0.030 0.000 2.305 73 G HA2 -0.199 3.761 3.960 0.000 0.000 0.287 73 G HA3 -0.199 3.761 3.960 0.000 0.000 0.287 73 G C -0.059 174.871 174.900 0.050 0.000 1.036 73 G CA -0.166 44.948 45.100 0.023 0.000 0.887 73 G HN 0.881 nan 8.290 nan 0.000 0.505 74 E N 0.915 121.146 120.200 0.053 0.000 2.415 74 E HA 0.157 4.507 4.350 0.000 0.000 0.263 74 E C -1.701 174.935 176.600 0.061 0.000 0.995 74 E CA -1.205 55.232 56.400 0.061 0.000 0.915 74 E CB 0.866 30.596 29.700 0.050 0.000 0.951 74 E HN 0.372 nan 8.360 nan 0.000 0.449 75 P HA 0.146 nan 4.420 nan 0.000 0.276 75 P C -0.455 176.883 177.300 0.064 0.000 1.235 75 P CA -0.256 62.894 63.100 0.082 0.000 0.772 75 P CB 0.759 32.521 31.700 0.103 0.000 0.871 76 R N 2.271 122.811 120.500 0.067 0.000 2.409 76 R HA 0.639 4.979 4.340 0.000 0.000 0.313 76 R C 0.532 176.872 176.300 0.068 0.000 0.953 76 R CA -0.298 55.833 56.100 0.052 0.000 0.849 76 R CB 1.101 31.430 30.300 0.047 0.000 1.171 76 R HN 0.909 nan 8.270 nan 0.000 0.458 77 G N 1.759 110.588 108.800 0.048 0.000 2.712 77 G HA2 -0.255 3.705 3.960 0.000 0.000 0.686 77 G HA3 -0.255 3.705 3.960 0.000 0.000 0.686 77 G C 0.466 175.372 174.900 0.010 0.000 1.321 77 G CA -0.336 44.783 45.100 0.033 0.000 0.813 77 G HN 0.513 nan 8.290 nan 0.000 0.599 78 I N 0.591 121.098 120.570 -0.105 0.000 2.335 78 I HA 0.034 4.204 4.170 0.000 0.000 0.251 78 I C 2.383 178.437 176.117 -0.105 0.000 1.129 78 I CA 1.710 62.934 61.300 -0.127 0.000 1.402 78 I CB -0.467 37.391 38.000 -0.237 0.000 1.069 78 I HN 0.513 nan 8.210 nan 0.000 0.424 79 F N 0.625 120.644 119.950 0.115 0.000 2.146 79 F HA -0.146 4.381 4.527 0.000 0.000 0.298 79 F C 2.375 178.235 175.800 0.099 0.000 1.096 79 F CA 1.331 59.393 58.000 0.103 0.000 1.275 79 F CB -1.208 37.842 39.000 0.083 0.000 1.008 79 F HN 0.100 nan 8.300 nan 0.000 0.480 80 D N 0.332 120.882 120.400 0.251 0.000 2.117 80 D HA -0.124 4.516 4.640 0.000 0.000 0.198 80 D C 2.140 178.538 176.300 0.163 0.000 0.982 80 D CA 1.121 55.231 54.000 0.183 0.000 0.828 80 D CB -0.276 40.607 40.800 0.139 0.000 0.967 80 D HN 0.245 nan 8.370 nan 0.000 0.464 81 K N 0.224 120.708 120.400 0.139 0.000 2.057 81 K HA -0.053 4.267 4.320 0.000 0.000 0.207 81 K C 2.321 178.992 176.600 0.119 0.000 1.049 81 K CA 0.600 56.961 56.287 0.123 0.000 0.931 81 K CB -0.144 32.429 32.500 0.121 0.000 0.714 81 K HN 0.143 nan 8.250 nan 0.000 0.440 82 L N 1.099 122.406 121.223 0.141 0.000 2.083 82 L HA -0.216 4.125 4.340 0.000 0.000 0.209 82 L C 1.899 178.831 176.870 0.104 0.000 1.083 82 L CA 1.032 55.948 54.840 0.126 0.000 0.752 82 L CB -0.460 41.711 42.059 0.187 0.000 0.899 82 L HN 0.173 nan 8.230 nan 0.000 0.433 83 D N 0.105 120.593 120.400 0.147 0.000 2.123 83 D HA -0.184 4.456 4.640 0.000 0.000 0.196 83 D C 1.763 178.153 176.300 0.151 0.000 0.992 83 D CA 1.274 55.366 54.000 0.154 0.000 0.833 83 D CB -0.133 40.786 40.800 0.199 0.000 0.954 83 D HN 0.305 nan 8.370 nan 0.000 0.455 84 D N -0.668 119.826 120.400 0.157 0.000 2.162 84 D HA -0.050 4.590 4.640 0.000 0.000 0.203 84 D C 2.107 178.400 176.300 -0.012 0.000 0.967 84 D CA 0.336 54.407 54.000 0.119 0.000 0.840 84 D CB -0.462 40.437 40.800 0.163 0.000 0.972 84 D HN 0.210 nan 8.370 nan 0.000 0.482 85 C N 1.034 120.331 119.300 -0.005 0.000 2.419 85 C HA 0.028 4.488 4.460 0.000 0.000 0.281 85 C C 2.807 177.747 174.990 -0.083 0.000 1.336 85 C CA 0.605 59.590 59.018 -0.054 0.000 1.770 85 C CB -0.953 26.762 27.740 -0.041 0.000 1.929 85 C HN 0.344 nan 8.230 nan 0.000 0.509 86 A N 0.243 123.023 122.820 -0.067 0.000 1.972 86 A HA -0.076 4.244 4.320 0.000 0.000 0.219 86 A C 2.245 179.763 177.584 -0.110 0.000 1.169 86 A CA 1.861 53.846 52.037 -0.088 0.000 0.635 86 A CB -0.541 18.423 19.000 -0.060 0.000 0.810 86 A HN 0.381 nan 8.150 nan 0.000 0.446 87 V N 0.295 120.116 119.914 -0.156 0.000 2.358 87 V HA -0.265 3.855 4.120 0.000 0.000 0.246 87 V C 2.404 178.406 176.094 -0.154 0.000 1.047 87 V CA 2.008 64.180 62.300 -0.213 0.000 1.035 87 V CB -0.682 30.887 31.823 -0.422 0.000 0.658 87 V HN 0.592 nan 8.190 nan 0.000 0.452 88 I N 0.030 120.505 120.570 -0.159 0.000 2.163 88 I HA -0.299 3.871 4.170 0.000 0.000 0.243 88 I C 2.653 178.713 176.117 -0.095 0.000 1.085 88 I CA 1.905 63.121 61.300 -0.140 0.000 1.347 88 I CB -0.456 37.460 38.000 -0.139 0.000 1.044 88 I HN 0.356 nan 8.210 nan 0.000 0.408 89 Q N 1.213 120.956 119.800 -0.095 0.000 2.079 89 Q HA -0.259 4.081 4.340 0.000 0.000 0.200 89 Q C 2.153 178.119 176.000 -0.056 0.000 0.974 89 Q CA 1.793 57.545 55.803 -0.085 0.000 0.840 89 Q CB -0.415 28.250 28.738 -0.122 0.000 0.898 89 Q HN 0.470 nan 8.270 nan 0.000 0.430 90 Q N -0.614 119.155 119.800 -0.051 0.000 2.084 90 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 90 Q C 1.971 177.980 176.000 0.016 0.000 0.978 90 Q CA 1.626 57.428 55.803 -0.001 0.000 0.844 90 Q CB -0.046 28.709 28.738 0.028 0.000 0.898 90 Q HN 0.517 nan 8.270 nan 0.000 0.426 91 L N -0.498 120.721 121.223 -0.007 0.000 2.162 91 L HA -0.056 4.284 4.340 0.000 0.000 0.205 91 L C 2.514 179.384 176.870 0.000 0.000 1.086 91 L CA 1.502 56.343 54.840 0.002 0.000 0.778 91 L CB -0.291 41.764 42.059 -0.007 0.000 0.928 91 L HN 0.372 nan 8.230 nan 0.000 0.446 92 T N -5.102 109.447 114.554 -0.009 0.000 3.023 92 T HA 0.063 4.413 4.350 0.000 0.000 0.249 92 T C 1.150 175.875 174.700 0.042 0.000 1.050 92 T CA -0.351 61.754 62.100 0.008 0.000 1.088 92 T CB 0.248 69.114 68.868 -0.004 0.000 0.946 92 T HN 0.100 nan 8.240 nan 0.000 0.480 93 R N 0.379 120.900 120.500 0.035 0.000 3.863 93 R HA -0.160 4.180 4.340 0.000 0.000 0.313 93 R C 0.924 177.329 176.300 0.175 0.000 1.202 93 R CA 0.893 57.035 56.100 0.071 0.000 0.852 93 R CB -2.424 27.933 30.300 0.095 0.000 1.292 93 R HN 0.709 nan 8.270 nan 0.000 0.519 94 A N -0.186 122.719 122.820 0.142 0.000 2.431 94 A HA 0.155 4.475 4.320 0.000 0.000 0.239 94 A C 0.934 178.624 177.584 0.178 0.000 1.230 94 A CA 0.902 53.090 52.037 0.251 0.000 0.928 94 A CB 0.444 19.537 19.000 0.155 0.000 1.006 94 A HN 0.309 nan 8.150 nan 0.000 0.520 95 T N -2.634 111.932 114.554 0.019 0.000 3.585 95 T HA 0.341 4.691 4.350 0.000 0.000 0.252 95 T C -1.904 172.695 174.700 -0.168 0.000 1.382 95 T CA -0.991 61.072 62.100 -0.061 0.000 1.584 95 T CB 0.961 69.794 68.868 -0.059 0.000 0.892 95 T HN 0.103 nan 8.240 nan 0.000 0.671 96 P HA 0.032 nan 4.420 nan 0.000 0.226 96 P C -0.269 176.847 177.300 -0.306 0.000 1.153 96 P CA 0.438 63.316 63.100 -0.370 0.000 0.777 96 P CB 0.235 31.555 31.700 -0.633 0.000 0.794 97 N N -0.303 118.250 118.700 -0.244 0.000 2.269 97 N HA 0.319 5.059 4.740 0.000 0.000 0.304 97 N C -0.943 174.482 175.510 -0.141 0.000 1.072 97 N CA -0.604 52.323 53.050 -0.205 0.000 0.802 97 N CB 2.826 41.224 38.487 -0.148 0.000 1.348 97 N HN -0.251 nan 8.380 nan 0.000 0.484 98 V N 0.690 120.525 119.914 -0.131 0.000 2.513 98 V HA 0.360 4.480 4.120 0.000 0.000 0.299 98 V C 0.290 176.458 176.094 0.123 0.000 1.035 98 V CA -0.612 61.675 62.300 -0.022 0.000 0.889 98 V CB 1.847 33.669 31.823 -0.001 0.000 0.988 98 V HN 0.582 nan 8.190 nan 0.000 0.440 99 S N 4.594 120.355 115.700 0.103 0.000 2.457 99 S HA 0.657 5.127 4.470 0.000 0.000 0.289 99 S C -0.373 174.429 174.600 0.338 0.000 1.163 99 S CA -0.459 57.861 58.200 0.199 0.000 1.078 99 S CB 0.309 63.606 63.200 0.161 0.000 0.987 99 S HN 0.489 nan 8.310 nan 0.000 0.482 100 L N 3.891 125.317 121.223 0.339 0.000 2.379 100 L HA 0.505 4.845 4.340 0.000 0.000 0.269 100 L C 0.159 177.248 176.870 0.365 0.000 1.084 100 L CA -0.779 54.274 54.840 0.355 0.000 0.802 100 L CB 0.775 42.940 42.059 0.177 0.000 1.175 100 L HN 0.560 nan 8.230 nan 0.000 0.448 101 H N 3.054 122.312 119.070 0.314 0.000 2.547 101 H HA 0.465 5.021 4.556 0.000 0.000 0.342 101 H C -1.035 174.286 175.328 -0.011 0.000 1.048 101 H CA -0.558 55.533 56.048 0.072 0.000 1.204 101 H CB 1.785 31.518 29.762 -0.047 0.000 1.493 101 H HN 0.222 nan 8.280 nan 0.000 0.511 102 I N 6.733 127.329 120.570 0.043 0.000 2.493 102 I HA 0.198 4.368 4.170 0.000 0.000 0.298 102 I C -1.652 174.485 176.117 0.033 0.000 0.998 102 I CA -2.710 58.623 61.300 0.056 0.000 1.137 102 I CB 1.787 39.793 38.000 0.009 0.000 1.310 102 I HN 0.459 nan 8.210 nan 0.000 0.445 103 P HA -0.022 nan 4.420 nan 0.000 0.249 103 P C 1.065 178.472 177.300 0.178 0.000 1.229 103 P CA 0.405 63.552 63.100 0.079 0.000 0.788 103 P CB 0.206 31.947 31.700 0.068 0.000 1.072 104 W N 1.821 123.165 121.300 0.073 0.000 2.321 104 W HA -0.110 4.551 4.660 0.000 0.000 0.306 104 W C 1.002 177.552 176.519 0.051 0.000 1.217 104 W CA 1.111 58.488 57.345 0.052 0.000 1.257 104 W CB -1.719 27.774 29.460 0.055 0.000 1.145 104 W HN 0.109 nan 8.180 nan 0.000 0.509 105 D N -0.278 120.304 120.400 0.303 0.000 2.358 105 D HA 0.016 4.656 4.640 0.000 0.000 0.224 105 D C 0.369 176.689 176.300 0.032 0.000 1.123 105 D CA 0.119 54.206 54.000 0.145 0.000 0.833 105 D CB -0.299 40.605 40.800 0.173 0.000 0.946 105 D HN 0.062 nan 8.370 nan 0.000 0.505 106 K N 1.279 121.712 120.400 0.055 0.000 2.447 106 K HA 0.294 4.614 4.320 0.000 0.000 0.281 106 K C -0.495 176.096 176.600 -0.015 0.000 1.031 106 K CA 0.069 56.366 56.287 0.018 0.000 1.019 106 K CB 0.327 32.853 32.500 0.043 0.000 0.918 106 K HN 0.048 nan 8.250 nan 0.000 0.476 107 A N 3.725 126.528 122.820 -0.028 0.000 2.586 107 A HA 0.200 4.520 4.320 0.000 0.000 0.290 107 A C -1.632 175.972 177.584 0.034 0.000 1.086 107 A CA -0.927 51.111 52.037 0.001 0.000 0.665 107 A CB 0.898 19.836 19.000 -0.103 0.000 1.279 107 A HN 0.798 nan 8.150 nan 0.000 0.423 108 D N 0.919 121.375 120.400 0.094 0.000 2.434 108 D HA 0.321 4.961 4.640 0.000 0.000 0.252 108 D C -1.504 174.830 176.300 0.057 0.000 1.185 108 D CA -0.727 53.316 54.000 0.072 0.000 0.886 108 D CB 0.903 41.756 40.800 0.090 0.000 1.148 108 D HN 0.121 nan 8.370 nan 0.000 0.483 109 P HA -0.225 nan 4.420 nan 0.000 0.216 109 P C 0.830 178.140 177.300 0.015 0.000 1.157 109 P CA 1.697 64.785 63.100 -0.021 0.000 0.880 109 P CB 0.145 31.828 31.700 -0.028 0.000 0.791 110 K N -0.361 120.061 120.400 0.037 0.000 2.103 110 K HA -0.179 4.141 4.320 0.000 0.000 0.207 110 K C 2.085 178.734 176.600 0.082 0.000 1.048 110 K CA 1.290 57.608 56.287 0.051 0.000 0.930 110 K CB -0.385 32.139 32.500 0.040 0.000 0.716 110 K HN 0.310 nan 8.250 nan 0.000 0.444 111 E N 0.850 121.115 120.200 0.110 0.000 2.152 111 E HA -0.077 4.273 4.350 0.000 0.000 0.192 111 E C 2.092 178.851 176.600 0.265 0.000 0.983 111 E CA 0.485 56.981 56.400 0.160 0.000 0.818 111 E CB 0.064 29.885 29.700 0.203 0.000 0.758 111 E HN 0.226 nan 8.360 nan 0.000 0.467 112 L N 0.686 122.046 121.223 0.228 0.000 2.027 112 L HA -0.189 4.151 4.340 0.000 0.000 0.206 112 L C 2.532 179.575 176.870 0.288 0.000 1.074 112 L CA 1.008 55.974 54.840 0.210 0.000 0.745 112 L CB -0.279 41.713 42.059 -0.110 0.000 0.898 112 L HN 0.001 nan 8.230 nan 0.000 0.433 113 K N 0.544 121.057 120.400 0.188 0.000 2.057 113 K HA -0.141 4.179 4.320 0.000 0.000 0.207 113 K C 1.993 178.735 176.600 0.238 0.000 1.049 113 K CA 1.651 58.113 56.287 0.291 0.000 0.931 113 K CB -0.427 32.166 32.500 0.157 0.000 0.714 113 K HN 0.252 nan 8.250 nan 0.000 0.440 114 A N 0.425 123.344 122.820 0.164 0.000 1.902 114 A HA -0.155 4.165 4.320 0.000 0.000 0.217 114 A C 2.192 179.846 177.584 0.115 0.000 1.181 114 A CA 1.896 53.999 52.037 0.110 0.000 0.623 114 A CB -0.546 18.498 19.000 0.073 0.000 0.818 114 A HN 0.281 nan 8.150 nan 0.000 0.443 115 R N -0.005 120.602 120.500 0.178 0.000 2.092 115 R HA -0.012 4.328 4.340 0.000 0.000 0.231 115 R C 2.150 178.536 176.300 0.144 0.000 1.119 115 R CA 1.706 57.911 56.100 0.174 0.000 0.970 115 R CB -1.316 29.166 30.300 0.304 0.000 0.864 115 R HN 0.401 nan 8.270 nan 0.000 0.440 116 G N 0.348 109.269 108.800 0.202 0.000 2.433 116 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 116 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 116 G C 0.993 175.853 174.900 -0.068 0.000 1.186 116 G CA 0.988 46.081 45.100 -0.012 0.000 0.779 116 G HN 0.334 nan 8.290 nan 0.000 0.543 117 D N 1.186 121.585 120.400 -0.002 0.000 2.123 117 D HA -0.090 4.550 4.640 0.000 0.000 0.196 117 D C 2.791 179.061 176.300 -0.051 0.000 0.992 117 D CA 1.309 55.291 54.000 -0.031 0.000 0.833 117 D CB -0.482 40.322 40.800 0.007 0.000 0.954 117 D HN 0.325 nan 8.370 nan 0.000 0.455 118 A N 0.442 123.246 122.820 -0.026 0.000 1.972 118 A HA -0.076 4.244 4.320 0.000 0.000 0.219 118 A C 2.260 179.792 177.584 -0.088 0.000 1.169 118 A CA 0.816 52.826 52.037 -0.045 0.000 0.635 118 A CB -0.530 18.460 19.000 -0.015 0.000 0.810 118 A HN 0.224 nan 8.150 nan 0.000 0.446 119 L N -1.460 119.713 121.223 -0.083 0.000 2.567 119 L HA 0.234 4.575 4.340 0.000 0.000 0.225 119 L C 1.469 178.239 176.870 -0.168 0.000 1.119 119 L CA 0.475 55.245 54.840 -0.117 0.000 0.871 119 L CB -0.029 41.989 42.059 -0.067 0.000 1.036 119 L HN 0.553 nan 8.230 nan 0.000 0.459 120 G N 1.060 109.760 108.800 -0.166 0.000 2.182 120 G HA2 -0.250 3.710 3.960 0.000 0.000 0.248 120 G HA3 -0.250 3.710 3.960 0.000 0.000 0.248 120 G C -0.212 174.563 174.900 -0.208 0.000 1.042 120 G CA -0.147 44.843 45.100 -0.182 0.000 0.775 120 G HN 0.213 nan 8.290 nan 0.000 0.501 121 L N -0.209 120.870 121.223 -0.239 0.000 2.362 121 L HA 0.797 5.137 4.340 0.000 0.000 0.271 121 L C 0.955 177.543 176.870 -0.469 0.000 1.002 121 L CA -0.575 54.066 54.840 -0.331 0.000 0.818 121 L CB 2.057 43.915 42.059 -0.335 0.000 1.298 121 L HN 0.235 nan 8.230 nan 0.000 0.420 122 G N 0.775 109.298 108.800 -0.462 0.000 2.552 122 G HA2 0.698 4.659 3.960 0.000 0.000 0.318 122 G HA3 0.698 4.659 3.960 0.000 0.000 0.318 122 G C -1.440 173.081 174.900 -0.631 0.000 1.240 122 G CA -0.364 44.464 45.100 -0.454 0.000 1.002 122 G HN 0.251 nan 8.290 nan 0.000 0.493 123 F N -0.493 119.434 119.950 -0.038 0.000 2.467 123 F HA 0.406 4.934 4.527 0.000 0.000 0.336 123 F C 0.336 176.110 175.800 -0.044 0.000 1.123 123 F CA -0.691 57.296 58.000 -0.023 0.000 0.964 123 F CB 2.298 41.300 39.000 0.004 0.000 1.136 123 F HN 0.491 nan 8.300 nan 0.000 0.447 124 D N 1.063 121.544 120.400 0.136 0.000 2.446 124 D HA 0.644 5.284 4.640 0.000 0.000 0.288 124 D C -0.304 176.025 176.300 0.048 0.000 1.195 124 D CA -0.255 53.778 54.000 0.054 0.000 1.095 124 D CB 0.673 41.501 40.800 0.046 0.000 1.153 124 D HN 0.619 nan 8.370 nan 0.000 0.568 125 A N 0.394 123.248 122.820 0.056 0.000 2.531 125 A HA 0.231 4.551 4.320 0.000 0.000 0.236 125 A C -0.010 177.633 177.584 0.097 0.000 1.062 125 A CA 0.121 52.188 52.037 0.050 0.000 0.760 125 A CB -0.096 19.030 19.000 0.211 0.000 0.995 125 A HN 0.424 nan 8.150 nan 0.000 0.501 126 M N 2.238 121.871 119.600 0.056 0.000 2.255 126 M HA 0.220 4.700 4.480 0.000 0.000 0.336 126 M C -0.005 176.324 176.300 0.048 0.000 1.135 126 M CA 0.111 55.456 55.300 0.075 0.000 1.145 126 M CB 0.331 32.990 32.600 0.098 0.000 1.473 126 M HN 0.659 nan 8.290 nan 0.000 0.462 127 N N 1.116 119.777 118.700 -0.066 0.000 2.399 127 N HA 0.305 5.045 4.740 0.000 0.000 0.280 127 N C -0.827 174.432 175.510 -0.418 0.000 1.008 127 N CA -0.202 52.684 53.050 -0.274 0.000 0.894 127 N CB 1.826 39.968 38.487 -0.575 0.000 1.273 127 N HN 0.635 nan 8.380 nan 0.000 0.486 128 S N 1.618 117.200 115.700 -0.197 0.000 2.632 128 S HA 0.327 4.797 4.470 0.000 0.000 0.267 128 S C 0.018 174.617 174.600 -0.001 0.000 1.276 128 S CA -0.696 57.478 58.200 -0.045 0.000 0.998 128 S CB 1.530 64.734 63.200 0.006 0.000 0.953 128 S HN 0.545 nan 8.310 nan 0.000 0.547 129 N N 0.776 119.520 118.700 0.074 0.000 2.617 129 N HA 0.252 4.992 4.740 0.000 0.000 0.263 129 N C -0.596 174.503 175.510 -0.687 0.000 1.074 129 N CA -0.389 52.361 53.050 -0.501 0.000 0.841 129 N CB 1.229 39.263 38.487 -0.755 0.000 1.221 129 N HN 0.847 nan 8.380 nan 0.000 0.529 130 T N -0.047 114.143 114.554 -0.606 0.000 3.331 130 T HA 0.220 4.570 4.350 0.000 0.000 0.282 130 T C 0.420 174.786 174.700 -0.555 0.000 1.010 130 T CA -0.490 61.134 62.100 -0.794 0.000 0.928 130 T CB -1.196 67.067 68.868 -1.008 0.000 1.154 130 T HN 0.261 nan 8.240 nan 0.000 0.516 131 F N 0.467 120.278 119.950 -0.232 0.000 2.654 131 F HA 0.670 5.197 4.527 0.000 0.000 0.303 131 F C 0.163 175.962 175.800 -0.000 0.000 1.099 131 F CA -1.099 56.800 58.000 -0.170 0.000 1.270 131 F CB -0.248 38.595 39.000 -0.262 0.000 1.024 131 F HN 0.315 nan 8.300 nan 0.000 0.548 132 S N -1.364 114.296 115.700 -0.067 0.000 2.588 132 S HA 0.509 4.979 4.470 0.000 0.000 0.269 132 S C -1.813 172.803 174.600 0.027 0.000 1.157 132 S CA -0.947 57.275 58.200 0.037 0.000 0.824 132 S CB 2.113 65.339 63.200 0.042 0.000 1.126 132 S HN 0.009 nan 8.310 nan 0.000 0.464 133 D N 1.122 121.521 120.400 -0.001 0.000 2.193 133 D HA 0.704 5.344 4.640 0.000 0.000 0.244 133 D C -0.087 176.174 176.300 -0.066 0.000 1.064 133 D CA -0.035 53.914 54.000 -0.085 0.000 0.845 133 D CB 1.748 42.481 40.800 -0.112 0.000 1.148 133 D HN 0.863 nan 8.370 nan 0.000 0.464 134 A N 2.906 125.668 122.820 -0.097 0.000 2.295 134 A HA 0.648 4.968 4.320 0.000 0.000 0.318 134 A C -2.343 175.203 177.584 -0.063 0.000 1.134 134 A CA -1.377 50.627 52.037 -0.055 0.000 0.827 134 A CB 0.313 19.279 19.000 -0.057 0.000 1.136 134 A HN 0.317 nan 8.150 nan 0.000 0.493 135 P HA 0.266 nan 4.420 nan 0.000 0.265 135 P C 1.028 178.296 177.300 -0.053 0.000 1.187 135 P CA 1.889 64.966 63.100 -0.039 0.000 0.766 135 P CB 0.575 32.264 31.700 -0.017 0.000 0.820 136 G N 1.257 110.019 108.800 -0.064 0.000 2.184 136 G HA2 -0.327 3.633 3.960 0.000 0.000 0.264 136 G HA3 -0.327 3.633 3.960 0.000 0.000 0.264 136 G C 0.338 175.176 174.900 -0.105 0.000 0.975 136 G CA 0.112 45.169 45.100 -0.073 0.000 0.642 136 G HN 0.683 nan 8.290 nan 0.000 0.536 137 Q N 0.258 119.980 119.800 -0.130 0.000 2.286 137 Q HA 0.526 4.866 4.340 0.000 0.000 0.290 137 Q C 1.792 177.655 176.000 -0.229 0.000 1.049 137 Q CA 0.695 56.388 55.803 -0.183 0.000 0.923 137 Q CB 0.668 29.264 28.738 -0.238 0.000 1.183 137 Q HN 0.736 nan 8.270 nan 0.000 0.383 138 A N 5.281 127.938 122.820 -0.272 0.000 1.877 138 A HA -0.100 4.220 4.320 0.000 0.000 0.216 138 A C 0.224 177.418 177.584 -0.651 0.000 1.186 138 A CA 1.133 52.902 52.037 -0.447 0.000 0.620 138 A CB -0.087 18.614 19.000 -0.497 0.000 0.822 138 A HN 0.817 nan 8.150 nan 0.000 0.443 139 H N -0.838 118.097 119.070 -0.226 0.000 2.529 139 H HA 0.436 4.992 4.556 0.000 0.000 0.348 139 H C -0.652 174.419 175.328 -0.428 0.000 1.079 139 H CA -0.512 55.376 56.048 -0.266 0.000 1.198 139 H CB 1.514 31.128 29.762 -0.247 0.000 1.521 139 H HN 0.251 nan 8.280 nan 0.000 0.514 140 S N 1.639 117.222 115.700 -0.195 0.000 2.580 140 S HA 0.094 4.564 4.470 0.000 0.000 0.274 140 S C 0.023 174.519 174.600 -0.173 0.000 1.329 140 S CA -0.382 57.673 58.200 -0.242 0.000 1.036 140 S CB 0.257 63.396 63.200 -0.102 0.000 0.919 140 S HN 0.450 nan 8.310 nan 0.000 0.515 141 Y N 2.644 122.933 120.300 -0.017 0.000 2.532 141 Y HA 0.319 4.869 4.550 0.000 0.000 0.283 141 Y C 1.766 177.674 175.900 0.014 0.000 1.181 141 Y CA -0.565 57.549 58.100 0.023 0.000 1.256 141 Y CB -0.477 37.963 38.460 -0.034 0.000 1.112 141 Y HN 0.728 nan 8.280 nan 0.000 0.521 142 K N 0.014 120.437 120.400 0.038 0.000 2.074 142 K HA -0.215 4.105 4.320 0.000 0.000 0.209 142 K C 0.199 176.655 176.600 -0.240 0.000 1.048 142 K CA 1.856 58.027 56.287 -0.194 0.000 0.926 142 K CB -0.147 32.071 32.500 -0.470 0.000 0.713 142 K HN 0.302 nan 8.250 nan 0.000 0.444 143 Y N -0.081 120.331 120.300 0.188 0.000 2.625 143 Y HA 0.345 4.895 4.550 0.000 0.000 0.285 143 Y C 0.592 176.499 175.900 0.012 0.000 1.168 143 Y CA 0.118 58.248 58.100 0.050 0.000 1.250 143 Y CB 0.910 39.319 38.460 -0.085 0.000 1.130 143 Y HN 0.308 nan 8.280 nan 0.000 0.526 144 G N -0.576 108.385 108.800 0.267 0.000 2.371 144 G HA2 0.182 4.142 3.960 0.000 0.000 0.663 144 G HA3 0.182 4.142 3.960 0.000 0.000 0.663 144 G C 0.046 175.139 174.900 0.322 0.000 1.311 144 G CA -0.235 44.993 45.100 0.213 0.000 0.985 144 G HN 0.338 nan 8.290 nan 0.000 0.566 145 S N -1.286 114.487 115.700 0.121 0.000 4.163 145 S HA 0.352 4.822 4.470 0.000 0.000 0.164 145 S C 2.043 176.659 174.600 0.025 0.000 0.896 145 S CA 0.623 58.798 58.200 -0.042 0.000 1.125 145 S CB -0.229 62.606 63.200 -0.607 0.000 1.698 145 S HN 0.928 nan 8.310 nan 0.000 0.817 146 L N 2.816 124.016 121.223 -0.038 0.000 2.191 146 L HA 0.048 4.388 4.340 0.000 0.000 0.212 146 L C 2.252 179.166 176.870 0.074 0.000 1.103 146 L CA 1.522 56.354 54.840 -0.014 0.000 0.769 146 L CB -0.497 41.510 42.059 -0.088 0.000 0.908 146 L HN 0.711 nan 8.230 nan 0.000 0.438 147 S N -3.079 112.713 115.700 0.152 0.000 2.568 147 S HA 0.039 4.509 4.470 0.000 0.000 0.232 147 S C 0.717 175.411 174.600 0.155 0.000 0.975 147 S CA -0.596 57.709 58.200 0.175 0.000 0.949 147 S CB -0.335 62.997 63.200 0.219 0.000 0.829 147 S HN 0.304 nan 8.310 nan 0.000 0.479 148 H N 2.816 121.933 119.070 0.080 0.000 2.948 148 H HA 0.049 4.605 4.556 0.000 0.000 0.351 148 H C 1.619 176.983 175.328 0.059 0.000 1.079 148 H CA 1.686 57.789 56.048 0.091 0.000 1.407 148 H CB 1.442 31.270 29.762 0.112 0.000 1.373 148 H HN 0.457 nan 8.280 nan 0.000 0.605 149 T N 0.942 115.534 114.554 0.063 0.000 2.962 149 T HA -0.147 4.203 4.350 0.000 0.000 0.270 149 T C 0.896 175.713 174.700 0.196 0.000 1.088 149 T CA 0.524 62.682 62.100 0.096 0.000 1.127 149 T CB -0.061 68.797 68.868 -0.016 0.000 0.883 149 T HN 0.419 nan 8.240 nan 0.000 0.493 150 N N 0.973 119.939 118.700 0.444 0.000 2.408 150 N HA 0.551 5.291 4.740 0.000 0.000 0.257 150 N C 1.121 176.630 175.510 -0.002 0.000 1.064 150 N CA 0.297 53.430 53.050 0.138 0.000 0.952 150 N CB 1.121 39.609 38.487 0.002 0.000 1.093 150 N HN 0.195 nan 8.380 nan 0.000 0.490 151 A N 4.061 126.863 122.820 -0.030 0.000 1.892 151 A HA -0.166 4.154 4.320 0.000 0.000 0.218 151 A C 2.082 179.597 177.584 -0.116 0.000 1.188 151 A CA 2.053 54.059 52.037 -0.051 0.000 0.631 151 A CB -1.248 17.729 19.000 -0.039 0.000 0.822 151 A HN 0.778 nan 8.150 nan 0.000 0.447 152 A N -1.277 121.417 122.820 -0.210 0.000 1.972 152 A HA -0.073 4.248 4.320 0.000 0.000 0.219 152 A C 2.266 179.596 177.584 -0.424 0.000 1.169 152 A CA 2.269 54.116 52.037 -0.316 0.000 0.635 152 A CB -1.124 17.609 19.000 -0.445 0.000 0.810 152 A HN 0.463 nan 8.150 nan 0.000 0.446 153 T N -0.409 113.850 114.554 -0.491 0.000 2.812 153 T HA -0.094 4.256 4.350 0.000 0.000 0.264 153 T C 2.057 176.727 174.700 -0.050 0.000 1.042 153 T CA 1.331 63.234 62.100 -0.327 0.000 1.140 153 T CB -0.198 68.330 68.868 -0.565 0.000 0.870 153 T HN 0.526 nan 8.240 nan 0.000 0.445 154 R N 1.185 121.660 120.500 -0.042 0.000 2.081 154 R HA 0.048 4.389 4.340 0.000 0.000 0.235 154 R C 2.854 179.153 176.300 -0.002 0.000 1.131 154 R CA 1.288 57.393 56.100 0.009 0.000 0.960 154 R CB -0.553 29.753 30.300 0.009 0.000 0.856 154 R HN 0.353 nan 8.270 nan 0.000 0.436 155 A N 1.264 124.069 122.820 -0.024 0.000 1.940 155 A HA -0.258 4.062 4.320 0.000 0.000 0.219 155 A C 2.140 179.738 177.584 0.023 0.000 1.176 155 A CA 1.515 53.545 52.037 -0.012 0.000 0.631 155 A CB -0.527 18.459 19.000 -0.024 0.000 0.814 155 A HN 0.413 nan 8.150 nan 0.000 0.446 156 Q N -0.594 119.237 119.800 0.053 0.000 2.079 156 Q HA -0.096 4.245 4.340 0.000 0.000 0.200 156 Q C 2.166 178.260 176.000 0.157 0.000 0.974 156 Q CA 1.484 57.354 55.803 0.112 0.000 0.840 156 Q CB -0.329 28.501 28.738 0.154 0.000 0.898 156 Q HN 0.591 nan 8.270 nan 0.000 0.430 157 A N 0.035 122.951 122.820 0.160 0.000 1.898 157 A HA -0.107 4.213 4.320 0.000 0.000 0.216 157 A C 2.200 179.814 177.584 0.050 0.000 1.181 157 A CA 1.390 53.478 52.037 0.085 0.000 0.620 157 A CB -0.662 18.297 19.000 -0.068 0.000 0.819 157 A HN 0.301 nan 8.150 nan 0.000 0.442 158 V N 0.125 120.048 119.914 0.014 0.000 2.295 158 V HA -0.229 3.891 4.120 0.000 0.000 0.246 158 V C 2.647 178.735 176.094 -0.010 0.000 1.049 158 V CA 2.409 64.697 62.300 -0.020 0.000 1.024 158 V CB -0.646 31.155 31.823 -0.036 0.000 0.648 158 V HN 0.706 nan 8.190 nan 0.000 0.447 159 E N -0.014 120.196 120.200 0.017 0.000 2.118 159 E HA -0.265 4.085 4.350 0.000 0.000 0.195 159 E C 2.208 178.818 176.600 0.018 0.000 0.992 159 E CA 1.770 58.175 56.400 0.009 0.000 0.804 159 E CB -0.540 29.175 29.700 0.025 0.000 0.741 159 E HN 0.755 nan 8.360 nan 0.000 0.458 160 H N 0.033 119.090 119.070 -0.022 0.000 2.353 160 H HA -0.060 4.496 4.556 0.000 0.000 0.300 160 H C 1.626 176.921 175.328 -0.056 0.000 1.090 160 H CA 1.597 57.626 56.048 -0.031 0.000 1.327 160 H CB 0.052 29.807 29.762 -0.011 0.000 1.383 160 H HN 0.193 nan 8.280 nan 0.000 0.508 161 N N 0.687 119.291 118.700 -0.160 0.000 2.166 161 N HA -0.109 4.631 4.740 0.000 0.000 0.186 161 N C 2.312 177.703 175.510 -0.197 0.000 1.019 161 N CA 0.809 53.734 53.050 -0.209 0.000 0.856 161 N CB 0.010 38.443 38.487 -0.090 0.000 0.993 161 N HN 0.396 nan 8.380 nan 0.000 0.426 162 L N 1.137 122.268 121.223 -0.154 0.000 2.093 162 L HA -0.110 4.230 4.340 0.000 0.000 0.208 162 L C 2.457 179.220 176.870 -0.178 0.000 1.085 162 L CA 0.961 55.706 54.840 -0.159 0.000 0.755 162 L CB -0.353 41.634 42.059 -0.121 0.000 0.904 162 L HN 0.208 nan 8.230 nan 0.000 0.435 163 E N -0.238 119.858 120.200 -0.174 0.000 2.153 163 E HA -0.228 4.122 4.350 0.000 0.000 0.194 163 E C 2.306 178.795 176.600 -0.185 0.000 0.988 163 E CA 1.411 57.715 56.400 -0.159 0.000 0.811 163 E CB 0.036 29.659 29.700 -0.127 0.000 0.746 163 E HN 0.535 nan 8.360 nan 0.000 0.466 164 C N 0.307 119.453 119.300 -0.257 0.000 2.440 164 C HA -0.062 4.398 4.460 0.000 0.000 0.278 164 C C 2.501 177.439 174.990 -0.087 0.000 1.295 164 C CA 0.321 59.223 59.018 -0.193 0.000 1.738 164 C CB -0.779 26.814 27.740 -0.245 0.000 1.987 164 C HN 0.493 nan 8.230 nan 0.000 0.492 165 I N 0.641 121.117 120.570 -0.157 0.000 2.315 165 I HA -0.143 4.027 4.170 0.000 0.000 0.248 165 I C 2.553 178.482 176.117 -0.313 0.000 1.117 165 I CA 1.218 62.330 61.300 -0.314 0.000 1.404 165 I CB -0.528 37.155 38.000 -0.527 0.000 1.071 165 I HN 0.307 nan 8.210 nan 0.000 0.419 166 E N 0.815 120.880 120.200 -0.225 0.000 2.077 166 E HA -0.175 4.175 4.350 0.000 0.000 0.193 166 E C 2.302 178.846 176.600 -0.093 0.000 0.989 166 E CA 1.201 57.499 56.400 -0.169 0.000 0.800 166 E CB -0.172 29.448 29.700 -0.134 0.000 0.746 166 E HN 0.387 nan 8.360 nan 0.000 0.452 167 I N 0.616 121.144 120.570 -0.070 0.000 2.226 167 I HA -0.144 4.026 4.170 0.000 0.000 0.245 167 I C 2.418 178.538 176.117 0.005 0.000 1.100 167 I CA 1.381 62.655 61.300 -0.044 0.000 1.374 167 I CB -1.663 36.304 38.000 -0.056 0.000 1.057 167 I HN 0.080 nan 8.210 nan 0.000 0.413 168 G N 1.055 109.916 108.800 0.102 0.000 2.418 168 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 168 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 168 G C 1.767 176.871 174.900 0.340 0.000 1.158 168 G CA 0.427 45.697 45.100 0.283 0.000 0.771 168 G HN 0.358 nan 8.290 nan 0.000 0.545 169 K N 0.636 121.188 120.400 0.254 0.000 2.103 169 K HA -0.002 4.318 4.320 0.000 0.000 0.207 169 K C 2.785 179.450 176.600 0.108 0.000 1.048 169 K CA 1.023 57.422 56.287 0.188 0.000 0.930 169 K CB -0.187 32.283 32.500 -0.050 0.000 0.716 169 K HN 0.295 nan 8.250 nan 0.000 0.444 170 A N 1.554 124.403 122.820 0.048 0.000 2.119 170 A HA -0.033 4.287 4.320 0.000 0.000 0.217 170 A C 1.874 179.476 177.584 0.029 0.000 1.153 170 A CA 0.789 52.840 52.037 0.023 0.000 0.692 170 A CB -0.475 18.521 19.000 -0.007 0.000 0.799 170 A HN 0.473 nan 8.150 nan 0.000 0.458 171 I N -6.298 114.288 120.570 0.027 0.000 4.081 171 I HA 0.542 4.712 4.170 0.000 0.000 0.333 171 I C 0.978 177.189 176.117 0.156 0.000 1.413 171 I CA 0.493 61.807 61.300 0.024 0.000 1.110 171 I CB 0.393 38.234 38.000 -0.266 0.000 1.082 171 I HN 0.266 nan 8.210 nan 0.000 0.402 172 G N 1.543 110.428 108.800 0.141 0.000 2.159 172 G HA2 -0.271 3.689 3.960 0.000 0.000 0.227 172 G HA3 -0.271 3.689 3.960 0.000 0.000 0.227 172 G C 0.287 175.236 174.900 0.081 0.000 0.986 172 G CA 0.249 45.428 45.100 0.131 0.000 0.651 172 G HN 0.557 nan 8.290 nan 0.000 0.523 173 S N -0.281 115.466 115.700 0.078 0.000 2.593 173 S HA 0.618 5.088 4.470 0.000 0.000 0.269 173 S C 0.912 175.203 174.600 -0.514 0.000 1.334 173 S CA 0.280 58.404 58.200 -0.128 0.000 1.015 173 S CB 0.756 63.908 63.200 -0.080 0.000 0.912 173 S HN 0.195 nan 8.310 nan 0.000 0.541 174 K N 1.371 121.195 120.400 -0.960 0.000 2.619 174 K HA 0.478 4.798 4.320 0.000 0.000 0.201 174 K C -0.609 174.975 176.600 -1.692 0.000 1.090 174 K CA -0.034 55.318 56.287 -1.558 0.000 1.063 174 K CB 0.697 32.804 32.500 -0.654 0.000 0.810 174 K HN 0.611 nan 8.250 nan 0.000 0.506 175 A N 0.674 122.496 122.820 -1.663 0.000 2.597 175 A HA 0.638 4.959 4.320 0.000 0.000 0.292 175 A C -2.151 175.208 177.584 -0.374 0.000 1.057 175 A CA -0.742 50.794 52.037 -0.836 0.000 0.674 175 A CB 1.212 19.855 19.000 -0.594 0.000 1.278 175 A HN 0.095 nan 8.150 nan 0.000 0.416 176 L N 0.867 122.037 121.223 -0.089 0.000 2.349 176 L HA 0.773 5.113 4.340 0.000 0.000 0.278 176 L C -0.456 176.458 176.870 0.074 0.000 0.996 176 L CA 0.279 55.170 54.840 0.085 0.000 0.825 176 L CB 2.004 44.162 42.059 0.165 0.000 1.243 176 L HN 0.658 nan 8.230 nan 0.000 0.412 177 T N 4.556 119.211 114.554 0.169 0.000 2.767 177 T HA 0.584 4.934 4.350 0.000 0.000 0.284 177 T C -0.643 174.178 174.700 0.201 0.000 0.973 177 T CA -0.288 61.978 62.100 0.277 0.000 0.996 177 T CB 1.199 70.283 68.868 0.359 0.000 0.927 177 T HN 0.364 nan 8.240 nan 0.000 0.456 178 V N 4.541 124.591 119.914 0.227 0.000 2.326 178 V HA 0.415 4.535 4.120 0.000 0.000 0.281 178 V C -0.976 175.280 176.094 0.269 0.000 1.015 178 V CA -0.997 61.420 62.300 0.196 0.000 0.823 178 V CB 0.820 32.726 31.823 0.139 0.000 1.009 178 V HN 0.911 nan 8.190 nan 0.000 0.436 179 W N 8.477 129.857 121.300 0.133 0.000 2.538 179 W HA 0.810 5.470 4.660 0.000 0.000 0.322 179 W C -0.722 175.880 176.519 0.138 0.000 1.028 179 W CA -0.962 56.450 57.345 0.112 0.000 1.228 179 W CB 1.248 30.756 29.460 0.079 0.000 1.356 179 W HN 0.590 nan 8.180 nan 0.000 0.452 180 I N 2.832 122.852 120.570 -0.917 0.000 2.957 180 I HA 0.818 4.988 4.170 0.000 0.000 0.310 180 I C 0.843 176.214 176.117 -1.243 0.000 1.063 180 I CA -1.183 59.601 61.300 -0.860 0.000 1.033 180 I CB 2.108 39.916 38.000 -0.321 0.000 1.230 180 I HN 0.633 nan 8.210 nan 0.000 0.447 181 G N 1.029 109.339 108.800 -0.816 0.000 3.042 181 G HA2 0.049 4.009 3.960 0.000 0.000 0.212 181 G HA3 0.049 4.009 3.960 0.000 0.000 0.212 181 G C -0.002 174.733 174.900 -0.274 0.000 1.166 181 G CA -0.132 44.640 45.100 -0.546 0.000 0.767 181 G HN 0.722 nan 8.290 nan 0.000 0.546 182 D N 0.993 121.261 120.400 -0.220 0.000 2.772 182 D HA 0.392 5.032 4.640 0.000 0.000 0.227 182 D C 0.927 177.181 176.300 -0.078 0.000 1.114 182 D CA 1.798 55.743 54.000 -0.092 0.000 0.832 182 D CB 0.748 41.525 40.800 -0.038 0.000 1.154 182 D HN 0.377 nan 8.370 nan 0.000 0.514 183 G N 0.110 108.901 108.800 -0.015 0.000 2.356 183 G HA2 0.536 4.497 3.960 0.000 0.000 0.281 183 G HA3 0.536 4.497 3.960 0.000 0.000 0.281 183 G C -1.366 173.588 174.900 0.090 0.000 1.246 183 G CA -0.165 44.942 45.100 0.012 0.000 0.889 183 G HN 0.746 nan 8.290 nan 0.000 0.486 184 S N -1.289 114.494 115.700 0.138 0.000 2.588 184 S HA 0.648 5.118 4.470 0.000 0.000 0.275 184 S C -0.425 174.312 174.600 0.230 0.000 1.130 184 S CA -0.732 57.605 58.200 0.228 0.000 0.855 184 S CB 2.218 65.614 63.200 0.326 0.000 1.116 184 S HN 0.408 nan 8.310 nan 0.000 0.472 185 N N -0.461 118.351 118.700 0.186 0.000 2.220 185 N HA 0.418 5.158 4.740 0.000 0.000 0.195 185 N C -1.440 173.823 175.510 -0.411 0.000 1.123 185 N CA 0.187 53.199 53.050 -0.063 0.000 0.874 185 N CB 0.079 38.444 38.487 -0.203 0.000 0.995 185 N HN 0.593 nan 8.380 nan 0.000 0.498 186 F N 0.018 120.038 119.950 0.117 0.000 2.578 186 F HA 0.450 4.977 4.527 0.000 0.000 0.311 186 F C -2.285 173.309 175.800 -0.344 0.000 1.094 186 F CA -2.445 55.481 58.000 -0.124 0.000 0.923 186 F CB 1.956 40.919 39.000 -0.061 0.000 1.230 186 F HN -0.301 nan 8.300 nan 0.000 0.450 187 P HA 0.211 nan 4.420 nan 0.000 0.265 187 P C 0.702 177.905 177.300 -0.161 0.000 1.193 187 P CA 1.257 64.022 63.100 -0.559 0.000 0.765 187 P CB 0.732 32.145 31.700 -0.478 0.000 0.823 188 G N 2.259 110.985 108.800 -0.124 0.000 2.268 188 G HA2 -0.361 3.599 3.960 0.000 0.000 0.240 188 G HA3 -0.361 3.599 3.960 0.000 0.000 0.240 188 G C 1.284 176.140 174.900 -0.073 0.000 1.010 188 G CA 0.503 45.535 45.100 -0.113 0.000 0.618 188 G HN 0.566 nan 8.290 nan 0.000 0.516 189 Q N 0.669 120.470 119.800 0.003 0.000 2.096 189 Q HA 0.054 4.394 4.340 0.000 0.000 0.204 189 Q C 0.959 176.960 176.000 0.001 0.000 0.982 189 Q CA 1.840 57.662 55.803 0.031 0.000 0.850 189 Q CB -0.096 28.741 28.738 0.165 0.000 0.901 189 Q HN 0.577 nan 8.270 nan 0.000 0.422 190 S N 0.584 116.293 115.700 0.016 0.000 2.566 190 S HA 0.304 4.774 4.470 0.000 0.000 0.298 190 S C -0.834 173.693 174.600 -0.122 0.000 1.083 190 S CA -0.923 57.276 58.200 -0.001 0.000 0.978 190 S CB 1.556 64.822 63.200 0.110 0.000 1.073 190 S HN 0.317 nan 8.310 nan 0.000 0.491 191 N N 1.573 120.226 118.700 -0.079 0.000 2.462 191 N HA 0.164 4.905 4.740 0.000 0.000 0.242 191 N C 0.303 175.822 175.510 0.014 0.000 1.010 191 N CA -0.347 52.630 53.050 -0.123 0.000 0.939 191 N CB 0.091 38.547 38.487 -0.051 0.000 1.127 191 N HN 0.381 nan 8.380 nan 0.000 0.509 192 F N 2.115 122.091 119.950 0.043 0.000 2.063 192 F HA -0.223 4.305 4.527 0.000 0.000 0.298 192 F C 2.452 178.286 175.800 0.056 0.000 1.105 192 F CA 1.333 59.347 58.000 0.023 0.000 1.215 192 F CB -1.275 37.720 39.000 -0.009 0.000 0.972 192 F HN 0.420 nan 8.300 nan 0.000 0.483 193 T N -0.280 114.430 114.554 0.259 0.000 2.737 193 T HA -0.137 4.213 4.350 0.000 0.000 0.265 193 T C 2.115 176.925 174.700 0.183 0.000 1.038 193 T CA 1.345 63.573 62.100 0.214 0.000 1.144 193 T CB -0.208 68.748 68.868 0.146 0.000 0.866 193 T HN 0.167 nan 8.240 nan 0.000 0.434 194 R N 0.885 121.458 120.500 0.122 0.000 2.096 194 R HA 0.064 4.405 4.340 0.000 0.000 0.235 194 R C 2.786 179.156 176.300 0.115 0.000 1.127 194 R CA 1.186 57.340 56.100 0.089 0.000 0.968 194 R CB -0.414 29.915 30.300 0.047 0.000 0.861 194 R HN 0.342 nan 8.270 nan 0.000 0.440 195 A N 0.675 123.584 122.820 0.148 0.000 1.902 195 A HA -0.190 4.130 4.320 0.000 0.000 0.217 195 A C 1.904 179.637 177.584 0.248 0.000 1.181 195 A CA 1.077 53.213 52.037 0.166 0.000 0.623 195 A CB -0.558 18.539 19.000 0.162 0.000 0.818 195 A HN 0.329 nan 8.150 nan 0.000 0.443 196 F N 1.082 121.074 119.950 0.070 0.000 2.186 196 F HA -0.061 4.466 4.527 0.000 0.000 0.299 196 F C 2.112 177.978 175.800 0.109 0.000 1.090 196 F CA 1.628 59.665 58.000 0.062 0.000 1.307 196 F CB -0.500 38.506 39.000 0.009 0.000 1.019 196 F HN 0.395 nan 8.300 nan 0.000 0.489 197 E N -0.189 120.041 120.200 0.050 0.000 2.077 197 E HA -0.218 4.132 4.350 0.000 0.000 0.193 197 E C 2.328 178.904 176.600 -0.040 0.000 0.989 197 E CA 1.230 57.587 56.400 -0.072 0.000 0.800 197 E CB -0.184 29.507 29.700 -0.014 0.000 0.746 197 E HN 0.420 nan 8.360 nan 0.000 0.452 198 R N -0.106 120.418 120.500 0.040 0.000 2.075 198 R HA -0.160 4.180 4.340 0.000 0.000 0.232 198 R C 2.349 178.678 176.300 0.049 0.000 1.126 198 R CA 1.376 57.501 56.100 0.042 0.000 0.963 198 R CB -0.450 29.894 30.300 0.074 0.000 0.858 198 R HN 0.274 nan 8.270 nan 0.000 0.435 199 Y N 1.784 122.074 120.300 -0.016 0.000 2.145 199 Y HA -0.207 4.344 4.550 0.000 0.000 0.286 199 Y C 1.995 177.842 175.900 -0.088 0.000 1.145 199 Y CA 1.517 59.611 58.100 -0.010 0.000 1.148 199 Y CB -0.342 38.176 38.460 0.096 0.000 0.981 199 Y HN -0.069 nan 8.280 nan 0.000 0.507 200 L N -0.762 120.433 121.223 -0.046 0.000 2.042 200 L HA -0.254 4.087 4.340 0.000 0.000 0.210 200 L C 2.846 179.597 176.870 -0.199 0.000 1.076 200 L CA 1.719 56.439 54.840 -0.199 0.000 0.749 200 L CB -0.857 40.991 42.059 -0.352 0.000 0.893 200 L HN 0.273 nan 8.230 nan 0.000 0.432 201 S N -0.489 115.120 115.700 -0.152 0.000 2.368 201 S HA -0.144 4.327 4.470 0.000 0.000 0.224 201 S C 2.103 176.626 174.600 -0.127 0.000 1.029 201 S CA 1.172 59.299 58.200 -0.121 0.000 0.988 201 S CB -0.051 63.100 63.200 -0.082 0.000 0.838 201 S HN 0.436 nan 8.310 nan 0.000 0.462 202 A N 1.618 124.348 122.820 -0.150 0.000 1.930 202 A HA 0.055 4.375 4.320 0.000 0.000 0.217 202 A C 2.235 179.703 177.584 -0.194 0.000 1.175 202 A CA 1.390 53.335 52.037 -0.154 0.000 0.627 202 A CB -0.522 18.387 19.000 -0.152 0.000 0.815 202 A HN 0.539 nan 8.150 nan 0.000 0.443 203 M N -0.426 118.992 119.600 -0.303 0.000 2.296 203 M HA -0.062 4.418 4.480 0.000 0.000 0.265 203 M C 2.432 178.666 176.300 -0.109 0.000 1.064 203 M CA 1.323 56.467 55.300 -0.260 0.000 1.109 203 M CB -1.279 31.086 32.600 -0.391 0.000 1.396 203 M HN 0.504 nan 8.290 nan 0.000 0.430 204 A N 0.219 122.966 122.820 -0.122 0.000 1.933 204 A HA -0.164 4.156 4.320 0.000 0.000 0.218 204 A C 2.056 179.631 177.584 -0.016 0.000 1.175 204 A CA 1.519 53.507 52.037 -0.081 0.000 0.628 204 A CB -0.568 18.362 19.000 -0.116 0.000 0.814 204 A HN 0.552 nan 8.150 nan 0.000 0.444 205 E N -0.343 119.829 120.200 -0.046 0.000 2.106 205 E HA -0.121 4.229 4.350 0.000 0.000 0.192 205 E C 1.870 178.455 176.600 -0.026 0.000 0.984 205 E CA 1.119 57.498 56.400 -0.035 0.000 0.806 205 E CB -0.258 29.410 29.700 -0.053 0.000 0.750 205 E HN 0.708 nan 8.360 nan 0.000 0.458 206 I N 0.288 120.837 120.570 -0.034 0.000 2.252 206 I HA -0.273 3.897 4.170 0.000 0.000 0.245 206 I C 2.390 178.500 176.117 -0.012 0.000 1.102 206 I CA 0.989 62.263 61.300 -0.043 0.000 1.385 206 I CB -0.283 37.683 38.000 -0.056 0.000 1.064 206 I HN 0.121 nan 8.210 nan 0.000 0.414 207 Y N 2.229 122.476 120.300 -0.088 0.000 2.207 207 Y HA -0.272 4.279 4.550 0.000 0.000 0.287 207 Y C 2.374 178.231 175.900 -0.072 0.000 1.156 207 Y CA 1.668 59.727 58.100 -0.069 0.000 1.182 207 Y CB -0.187 38.237 38.460 -0.060 0.000 0.979 207 Y HN 0.025 nan 8.280 nan 0.000 0.521 208 K N -1.002 119.474 120.400 0.127 0.000 2.283 208 K HA -0.066 4.254 4.320 0.000 0.000 0.202 208 K C 1.956 178.515 176.600 -0.069 0.000 1.048 208 K CA 0.944 57.259 56.287 0.046 0.000 0.948 208 K CB -0.379 32.137 32.500 0.026 0.000 0.742 208 K HN 0.416 nan 8.250 nan 0.000 0.458 209 G N 0.809 109.540 108.800 -0.115 0.000 3.088 209 G HA2 0.078 4.038 3.960 0.000 0.000 0.212 209 G HA3 0.078 4.038 3.960 0.000 0.000 0.212 209 G C 0.279 175.012 174.900 -0.279 0.000 1.173 209 G CA -0.282 44.711 45.100 -0.180 0.000 0.779 209 G HN 0.026 nan 8.290 nan 0.000 0.540 210 L N 1.395 122.443 121.223 -0.292 0.000 2.331 210 L HA 0.282 4.622 4.340 0.000 0.000 0.278 210 L C -1.920 174.764 176.870 -0.310 0.000 1.106 210 L CA -1.775 52.855 54.840 -0.350 0.000 0.824 210 L CB 1.301 43.136 42.059 -0.373 0.000 1.142 210 L HN -0.073 nan 8.230 nan 0.000 0.443 211 P HA 0.025 nan 4.420 nan 0.000 0.272 211 P C 0.079 177.336 177.300 -0.072 0.000 1.254 211 P CA -0.379 62.579 63.100 -0.236 0.000 0.795 211 P CB 0.601 32.110 31.700 -0.318 0.000 1.022 212 D N 0.204 120.587 120.400 -0.028 0.000 2.178 212 D HA -0.139 4.501 4.640 0.000 0.000 0.201 212 D C 0.728 177.053 176.300 0.041 0.000 0.980 212 D CA 1.431 55.430 54.000 -0.001 0.000 0.842 212 D CB -0.316 40.486 40.800 0.003 0.000 0.948 212 D HN 0.533 nan 8.370 nan 0.000 0.472 213 D N -1.359 119.103 120.400 0.104 0.000 2.427 213 D HA -0.024 4.616 4.640 0.000 0.000 0.224 213 D C -0.054 176.329 176.300 0.138 0.000 1.157 213 D CA -0.448 53.613 54.000 0.101 0.000 0.828 213 D CB -0.627 40.221 40.800 0.080 0.000 0.974 213 D HN 0.062 nan 8.370 nan 0.000 0.498 214 W N 1.107 122.330 121.300 -0.130 0.000 2.509 214 W HA 0.504 5.164 4.660 0.000 0.000 0.351 214 W C 0.465 176.847 176.519 -0.229 0.000 1.107 214 W CA -0.700 56.542 57.345 -0.172 0.000 1.264 214 W CB 1.359 30.706 29.460 -0.187 0.000 1.312 214 W HN -0.398 nan 8.180 nan 0.000 0.608 215 K N 1.624 121.924 120.400 -0.167 0.000 2.328 215 K HA 0.642 4.962 4.320 0.000 0.000 0.246 215 K C -1.727 174.588 176.600 -0.475 0.000 0.955 215 K CA -1.306 54.770 56.287 -0.353 0.000 0.817 215 K CB 2.286 34.458 32.500 -0.546 0.000 1.208 215 K HN 0.231 nan 8.250 nan 0.000 0.432 216 L N 2.823 123.821 121.223 -0.375 0.000 2.343 216 L HA 0.503 4.843 4.340 0.000 0.000 0.278 216 L C -1.753 175.049 176.870 -0.112 0.000 0.996 216 L CA -0.284 54.426 54.840 -0.217 0.000 0.831 216 L CB 0.594 42.642 42.059 -0.018 0.000 1.232 216 L HN 0.369 nan 8.230 nan 0.000 0.413 217 F N 2.761 122.773 119.950 0.105 0.000 2.436 217 F HA 0.656 5.183 4.527 0.000 0.000 0.340 217 F C 0.555 176.431 175.800 0.126 0.000 1.113 217 F CA -0.813 57.248 58.000 0.101 0.000 1.022 217 F CB 1.812 40.850 39.000 0.064 0.000 1.128 217 F HN 0.544 nan 8.300 nan 0.000 0.466 218 S N 1.366 117.277 115.700 0.351 0.000 2.509 218 S HA 0.617 5.087 4.470 0.000 0.000 0.297 218 S C -0.795 173.954 174.600 0.249 0.000 1.118 218 S CA -0.890 57.493 58.200 0.305 0.000 1.074 218 S CB 2.172 65.573 63.200 0.335 0.000 1.038 218 S HN 0.687 nan 8.310 nan 0.000 0.498 219 E N 2.285 122.632 120.200 0.244 0.000 2.185 219 E HA 0.221 4.571 4.350 0.000 0.000 0.261 219 E C -0.433 176.303 176.600 0.227 0.000 0.879 219 E CA -0.753 55.742 56.400 0.157 0.000 0.756 219 E CB 0.676 30.470 29.700 0.157 0.000 1.152 219 E HN 0.917 nan 8.360 nan 0.000 0.416 220 H N 3.151 122.311 119.070 0.148 0.000 2.547 220 H HA 0.509 5.065 4.556 0.000 0.000 0.362 220 H C -0.816 174.588 175.328 0.126 0.000 1.181 220 H CA -0.624 55.484 56.048 0.100 0.000 1.376 220 H CB 1.354 31.142 29.762 0.044 0.000 1.488 220 H HN 0.372 nan 8.280 nan 0.000 0.583 221 K N 2.613 123.079 120.400 0.111 0.000 2.571 221 K HA 0.101 4.421 4.320 0.000 0.000 0.252 221 K C 0.622 177.167 176.600 -0.091 0.000 0.956 221 K CA -0.592 55.615 56.287 -0.134 0.000 0.822 221 K CB 2.622 34.956 32.500 -0.276 0.000 1.286 221 K HN 0.705 nan 8.250 nan 0.000 0.439 222 M N 3.242 122.787 119.600 -0.093 0.000 2.086 222 M HA -0.106 4.374 4.480 0.000 0.000 0.261 222 M C -0.360 175.997 176.300 0.094 0.000 1.067 222 M CA 1.714 57.033 55.300 0.032 0.000 1.116 222 M CB 0.133 32.835 32.600 0.171 0.000 1.348 222 M HN 0.618 nan 8.290 nan 0.000 0.407 223 Y N -2.412 117.823 120.300 -0.108 0.000 2.725 223 Y HA 0.520 5.071 4.550 0.000 0.000 0.333 223 Y C -1.098 174.706 175.900 -0.161 0.000 1.242 223 Y CA -1.748 56.278 58.100 -0.124 0.000 1.059 223 Y CB 0.324 38.770 38.460 -0.023 0.000 1.306 223 Y HN 0.323 nan 8.280 nan 0.000 0.454 224 E N 1.643 121.673 120.200 -0.282 0.000 7.504 224 E HA -0.115 4.236 4.350 0.000 0.000 0.337 224 E C -2.376 174.098 176.600 -0.210 0.000 0.701 224 E CA 0.461 56.620 56.400 -0.401 0.000 1.302 224 E CB 0.187 29.761 29.700 -0.209 0.000 0.927 224 E HN 0.659 nan 8.360 nan 0.000 0.263 225 P HA -0.024 nan 4.420 nan 0.000 0.233 225 P C 0.239 177.073 177.300 -0.776 0.000 1.167 225 P CA 1.156 64.014 63.100 -0.402 0.000 0.770 225 P CB 0.200 31.825 31.700 -0.124 0.000 0.837 226 A N -0.214 122.285 122.820 -0.536 0.000 2.362 226 A HA 0.393 4.714 4.320 0.000 0.000 0.276 226 A C -0.044 177.246 177.584 -0.490 0.000 1.153 226 A CA -0.362 51.434 52.037 -0.401 0.000 0.813 226 A CB -0.355 18.547 19.000 -0.163 0.000 1.081 226 A HN -0.031 nan 8.150 nan 0.000 0.507 227 F N 1.233 121.225 119.950 0.070 0.000 2.639 227 F HA 0.202 4.729 4.527 0.000 0.000 0.302 227 F C 0.907 176.742 175.800 0.058 0.000 1.097 227 F CA 0.152 58.186 58.000 0.056 0.000 1.294 227 F CB -0.064 38.939 39.000 0.006 0.000 1.027 227 F HN 0.810 nan 8.300 nan 0.000 0.550 228 Y N -0.178 120.159 120.300 0.061 0.000 2.921 228 Y HA 0.354 4.904 4.550 0.000 0.000 0.246 228 Y C 0.535 176.465 175.900 0.051 0.000 1.030 228 Y CA 0.294 58.423 58.100 0.048 0.000 1.338 228 Y CB 0.202 38.688 38.460 0.044 0.000 1.493 228 Y HN -0.154 nan 8.280 nan 0.000 0.452 229 S N -0.023 115.539 115.700 -0.231 0.000 2.569 229 S HA 0.758 5.229 4.470 0.000 0.000 0.280 229 S C -1.053 173.462 174.600 -0.142 0.000 1.111 229 S CA -0.392 57.614 58.200 -0.323 0.000 0.887 229 S CB 2.190 65.235 63.200 -0.259 0.000 1.095 229 S HN 0.132 nan 8.310 nan 0.000 0.476 230 T N 2.262 116.697 114.554 -0.198 0.000 2.886 230 T HA 0.416 4.766 4.350 0.000 0.000 0.292 230 T C 1.216 175.788 174.700 -0.213 0.000 1.012 230 T CA -0.630 61.374 62.100 -0.160 0.000 0.982 230 T CB 1.630 70.414 68.868 -0.140 0.000 1.018 230 T HN 0.514 nan 8.240 nan 0.000 0.451 231 V N 2.768 122.570 119.914 -0.188 0.000 2.255 231 V HA -0.079 4.041 4.120 0.000 0.000 0.247 231 V C 1.279 177.136 176.094 -0.396 0.000 1.051 231 V CA 1.459 63.608 62.300 -0.253 0.000 1.018 231 V CB -0.221 31.490 31.823 -0.187 0.000 0.641 231 V HN 0.722 nan 8.190 nan 0.000 0.445 232 V N 3.126 122.835 119.914 -0.341 0.000 2.174 232 V HA 0.128 4.248 4.120 0.000 0.000 0.259 232 V C 1.297 177.310 176.094 -0.136 0.000 1.261 232 V CA -0.005 62.129 62.300 -0.277 0.000 1.137 232 V CB 0.510 32.216 31.823 -0.194 0.000 1.290 232 V HN 0.627 nan 8.190 nan 0.000 0.486 233 Q N 2.106 121.787 119.800 -0.199 0.000 2.212 233 Q HA -0.010 4.330 4.340 0.000 0.000 0.199 233 Q C 0.184 176.155 176.000 -0.048 0.000 0.950 233 Q CA 1.500 57.224 55.803 -0.132 0.000 0.863 233 Q CB 0.464 29.073 28.738 -0.214 0.000 0.944 233 Q HN 0.772 nan 8.270 nan 0.000 0.465 234 D N -1.956 118.371 120.400 -0.121 0.000 2.752 234 D HA 0.044 4.684 4.640 0.000 0.000 0.313 234 D C 0.887 176.909 176.300 -0.464 0.000 1.225 234 D CA -0.517 53.375 54.000 -0.180 0.000 0.976 234 D CB -0.875 39.852 40.800 -0.121 0.000 1.443 234 D HN 0.143 nan 8.370 nan 0.000 0.515 235 W N 0.539 121.370 121.300 -0.782 0.000 2.465 235 W HA 0.112 4.772 4.660 0.000 0.000 0.268 235 W C 1.029 177.423 176.519 -0.209 0.000 1.242 235 W CA 1.067 58.044 57.345 -0.613 0.000 1.248 235 W CB -1.277 27.954 29.460 -0.382 0.000 1.118 235 W HN 0.444 nan 8.180 nan 0.000 0.587 236 G N 1.562 109.740 108.800 -1.037 0.000 2.414 236 G HA2 -0.251 3.710 3.960 0.000 0.000 0.215 236 G HA3 -0.251 3.710 3.960 0.000 0.000 0.215 236 G C 1.509 176.152 174.900 -0.429 0.000 1.188 236 G CA 2.058 46.580 45.100 -0.964 0.000 0.783 236 G HN 0.284 nan 8.290 nan 0.000 0.537 237 T N 0.975 115.304 114.554 -0.375 0.000 2.788 237 T HA -0.131 4.219 4.350 0.000 0.000 0.268 237 T C 2.350 176.991 174.700 -0.099 0.000 1.044 237 T CA 1.256 63.166 62.100 -0.316 0.000 1.139 237 T CB -0.272 68.297 68.868 -0.498 0.000 0.867 237 T HN 0.222 nan 8.240 nan 0.000 0.454 238 N N 0.464 119.130 118.700 -0.057 0.000 2.104 238 N HA -0.115 4.625 4.740 0.000 0.000 0.190 238 N C 1.567 177.171 175.510 0.157 0.000 1.024 238 N CA 1.187 54.307 53.050 0.116 0.000 0.853 238 N CB -0.459 38.161 38.487 0.222 0.000 1.008 238 N HN 0.491 nan 8.380 nan 0.000 0.424 239 Y N 1.172 121.482 120.300 0.018 0.000 2.181 239 Y HA -0.058 4.492 4.550 0.000 0.000 0.288 239 Y C 2.156 178.080 175.900 0.040 0.000 1.146 239 Y CA 1.375 59.502 58.100 0.044 0.000 1.164 239 Y CB -0.444 37.980 38.460 -0.060 0.000 0.982 239 Y HN 0.044 nan 8.280 nan 0.000 0.515 240 L N -0.407 120.811 121.223 -0.008 0.000 2.079 240 L HA -0.264 4.076 4.340 0.000 0.000 0.210 240 L C 2.377 179.253 176.870 0.010 0.000 1.081 240 L CA 1.537 56.374 54.840 -0.005 0.000 0.752 240 L CB -0.598 41.559 42.059 0.162 0.000 0.896 240 L HN 0.302 nan 8.230 nan 0.000 0.433 241 I N -0.259 120.389 120.570 0.129 0.000 2.163 241 I HA -0.268 3.902 4.170 0.000 0.000 0.240 241 I C 2.834 178.973 176.117 0.035 0.000 1.081 241 I CA 1.243 62.637 61.300 0.157 0.000 1.353 241 I CB -0.495 37.696 38.000 0.317 0.000 1.054 241 I HN 0.178 nan 8.210 nan 0.000 0.407 242 A N 0.079 122.908 122.820 0.015 0.000 1.877 242 A HA -0.299 4.021 4.320 0.000 0.000 0.216 242 A C 2.242 179.759 177.584 -0.111 0.000 1.186 242 A CA 2.038 54.077 52.037 0.003 0.000 0.620 242 A CB -0.699 18.337 19.000 0.060 0.000 0.822 242 A HN 0.419 nan 8.150 nan 0.000 0.443 243 Q N -0.411 119.204 119.800 -0.309 0.000 2.124 243 Q HA -0.103 4.238 4.340 0.000 0.000 0.202 243 Q C 1.996 177.892 176.000 -0.173 0.000 0.977 243 Q CA 2.439 58.062 55.803 -0.300 0.000 0.850 243 Q CB -0.806 27.603 28.738 -0.547 0.000 0.901 243 Q HN 0.596 nan 8.270 nan 0.000 0.429 244 T N 0.456 114.913 114.554 -0.162 0.000 2.812 244 T HA -0.019 4.331 4.350 0.000 0.000 0.264 244 T C 1.664 176.245 174.700 -0.198 0.000 1.042 244 T CA 1.156 63.168 62.100 -0.146 0.000 1.140 244 T CB -0.147 68.641 68.868 -0.133 0.000 0.870 244 T HN 0.215 nan 8.240 nan 0.000 0.445 245 L N 0.179 121.273 121.223 -0.214 0.000 2.056 245 L HA 0.223 4.563 4.340 0.000 0.000 0.207 245 L C 1.517 177.978 176.870 -0.681 0.000 1.078 245 L CA 0.797 55.389 54.840 -0.413 0.000 0.749 245 L CB -0.670 41.249 42.059 -0.234 0.000 0.901 245 L HN 0.514 nan 8.230 nan 0.000 0.433 246 G N -2.305 106.315 108.800 -0.299 0.000 2.361 246 G HA2 -0.041 3.919 3.960 0.000 0.000 0.331 246 G HA3 -0.041 3.919 3.960 0.000 0.000 0.331 246 G C -2.583 172.398 174.900 0.134 0.000 1.324 246 G CA -0.553 44.464 45.100 -0.138 0.000 0.984 246 G HN -0.240 nan 8.290 nan 0.000 0.586 247 P HA -0.070 nan 4.420 nan 0.000 0.217 247 P C 1.537 178.962 177.300 0.209 0.000 1.151 247 P CA 1.653 64.862 63.100 0.182 0.000 0.849 247 P CB 0.069 31.861 31.700 0.153 0.000 0.787 248 K N -1.276 119.289 120.400 0.275 0.000 2.459 248 K HA 0.213 4.533 4.320 0.000 0.000 0.193 248 K C 0.710 177.404 176.600 0.156 0.000 1.030 248 K CA -0.021 56.342 56.287 0.125 0.000 1.026 248 K CB 0.097 32.521 32.500 -0.127 0.000 0.809 248 K HN 0.085 nan 8.250 nan 0.000 0.504 249 A N 1.710 124.719 122.820 0.315 0.000 2.276 249 A HA 0.352 4.672 4.320 0.000 0.000 0.316 249 A C -0.488 177.246 177.584 0.250 0.000 1.229 249 A CA -0.447 51.752 52.037 0.270 0.000 0.851 249 A CB 0.652 19.829 19.000 0.295 0.000 1.165 249 A HN 0.102 nan 8.150 nan 0.000 0.513 250 Q N 0.246 120.244 119.800 0.330 0.000 2.605 250 Q HA 0.520 4.860 4.340 0.000 0.000 0.296 250 Q C -1.402 174.817 176.000 0.365 0.000 1.056 250 Q CA -0.825 55.193 55.803 0.358 0.000 0.778 250 Q CB 2.236 31.222 28.738 0.413 0.000 1.497 250 Q HN 0.778 nan 8.270 nan 0.000 0.443 251 C N 1.187 120.648 119.300 0.269 0.000 2.376 251 C HA 0.637 5.097 4.460 0.000 0.000 0.335 251 C C -0.234 174.787 174.990 0.051 0.000 1.229 251 C CA -0.744 58.406 59.018 0.221 0.000 1.867 251 C CB -0.166 27.751 27.740 0.296 0.000 2.319 251 C HN 0.560 nan 8.230 nan 0.000 0.515 252 L N 2.526 123.721 121.223 -0.046 0.000 2.309 252 L HA 0.622 4.962 4.340 0.000 0.000 0.282 252 L C -0.550 176.130 176.870 -0.318 0.000 1.036 252 L CA -0.398 54.251 54.840 -0.318 0.000 0.806 252 L CB 1.415 43.150 42.059 -0.540 0.000 1.220 252 L HN 0.424 nan 8.230 nan 0.000 0.429 253 V N 2.115 121.778 119.914 -0.418 0.000 2.334 253 V HA 0.229 4.349 4.120 0.000 0.000 0.281 253 V C -0.363 175.127 176.094 -1.006 0.000 1.016 253 V CA -0.576 61.434 62.300 -0.483 0.000 0.832 253 V CB 1.503 33.188 31.823 -0.231 0.000 0.999 253 V HN 0.640 nan 8.190 nan 0.000 0.439 254 D N 4.683 124.548 120.400 -0.892 0.000 2.329 254 D HA 0.165 4.805 4.640 0.000 0.000 0.232 254 D C 1.041 176.950 176.300 -0.651 0.000 1.088 254 D CA -0.522 52.910 54.000 -0.948 0.000 0.835 254 D CB 1.763 41.776 40.800 -1.312 0.000 1.078 254 D HN 0.368 nan 8.370 nan 0.000 0.495 255 L N 4.336 125.227 121.223 -0.553 0.000 2.011 255 L HA -0.179 4.161 4.340 0.000 0.000 0.225 255 L C 1.657 178.600 176.870 0.121 0.000 1.084 255 L CA 2.576 57.388 54.840 -0.047 0.000 0.791 255 L CB -1.142 41.006 42.059 0.149 0.000 0.898 255 L HN 0.622 nan 8.230 nan 0.000 0.440 256 G N -2.375 106.431 108.800 0.009 0.000 3.124 256 G HA2 -0.118 3.842 3.960 0.000 0.000 0.212 256 G HA3 -0.118 3.842 3.960 0.000 0.000 0.212 256 G C 0.907 175.877 174.900 0.117 0.000 1.181 256 G CA -0.116 45.038 45.100 0.091 0.000 0.803 256 G HN 0.691 nan 8.290 nan 0.000 0.529 257 H N -0.108 118.809 119.070 -0.254 0.000 2.537 257 H HA 0.176 4.732 4.556 0.000 0.000 0.295 257 H C 0.005 175.025 175.328 -0.513 0.000 1.054 257 H CA -0.447 55.339 56.048 -0.436 0.000 1.156 257 H CB 0.317 29.733 29.762 -0.577 0.000 1.468 257 H HN 0.360 nan 8.280 nan 0.000 0.551 258 H N -0.223 118.932 119.070 0.142 0.000 2.710 258 H HA 0.442 4.998 4.556 0.000 0.000 0.361 258 H C 0.038 175.455 175.328 0.149 0.000 1.175 258 H CA -0.853 55.287 56.048 0.153 0.000 1.206 258 H CB 1.582 31.422 29.762 0.129 0.000 1.750 258 H HN 0.226 nan 8.280 nan 0.000 0.553 259 A N 2.040 125.016 122.820 0.261 0.000 2.406 259 A HA 0.243 4.563 4.320 0.000 0.000 0.243 259 A C -2.155 175.530 177.584 0.168 0.000 1.082 259 A CA -1.032 51.122 52.037 0.194 0.000 0.786 259 A CB -0.672 18.411 19.000 0.139 0.000 1.029 259 A HN 0.398 nan 8.150 nan 0.000 0.495 260 P HA 0.074 nan 4.420 nan 0.000 0.264 260 P C -0.027 177.321 177.300 0.079 0.000 1.183 260 P CA 0.552 63.715 63.100 0.105 0.000 0.763 260 P CB 0.224 31.978 31.700 0.091 0.000 0.807 261 N N -1.370 117.367 118.700 0.061 0.000 2.900 261 N HA -0.139 4.601 4.740 0.000 0.000 0.240 261 N C -0.354 175.174 175.510 0.031 0.000 0.953 261 N CA 1.195 54.269 53.050 0.039 0.000 0.950 261 N CB -2.374 36.133 38.487 0.034 0.000 1.102 261 N HN 0.387 nan 8.380 nan 0.000 0.593 262 T N 1.625 116.208 114.554 0.048 0.000 2.946 262 T HA -0.031 4.319 4.350 0.000 0.000 0.311 262 T C 0.810 175.486 174.700 -0.040 0.000 1.063 262 T CA -0.030 62.085 62.100 0.025 0.000 1.139 262 T CB 0.556 69.464 68.868 0.067 0.000 0.994 262 T HN 0.151 nan 8.240 nan 0.000 0.547 263 N N 2.987 121.647 118.700 -0.067 0.000 2.602 263 N HA 0.132 4.872 4.740 0.000 0.000 0.238 263 N C 1.047 176.444 175.510 -0.188 0.000 1.084 263 N CA -0.189 52.796 53.050 -0.108 0.000 0.952 263 N CB -0.005 38.427 38.487 -0.093 0.000 1.244 263 N HN 0.553 nan 8.380 nan 0.000 0.512 264 I N 1.744 122.182 120.570 -0.220 0.000 2.315 264 I HA -0.243 3.927 4.170 0.000 0.000 0.248 264 I C 2.224 178.198 176.117 -0.238 0.000 1.117 264 I CA 0.792 61.905 61.300 -0.312 0.000 1.404 264 I CB -0.012 37.819 38.000 -0.282 0.000 1.071 264 I HN 0.527 nan 8.210 nan 0.000 0.419 265 E N 1.494 121.572 120.200 -0.204 0.000 2.160 265 E HA -0.307 4.043 4.350 0.000 0.000 0.195 265 E C 2.107 178.572 176.600 -0.225 0.000 0.991 265 E CA 1.466 57.736 56.400 -0.217 0.000 0.810 265 E CB -0.658 28.903 29.700 -0.231 0.000 0.742 265 E HN 0.579 nan 8.360 nan 0.000 0.466 266 M N 0.782 120.243 119.600 -0.232 0.000 2.200 266 M HA -0.045 4.435 4.480 0.000 0.000 0.265 266 M C 2.274 178.349 176.300 -0.375 0.000 1.066 266 M CA 1.183 56.335 55.300 -0.246 0.000 1.127 266 M CB -0.030 32.449 32.600 -0.202 0.000 1.379 266 M HN 0.010 nan 8.290 nan 0.000 0.420 267 I N -0.293 119.983 120.570 -0.489 0.000 2.208 267 I HA -0.278 3.892 4.170 0.000 0.000 0.245 267 I C 2.219 178.037 176.117 -0.497 0.000 1.097 267 I CA 1.080 61.897 61.300 -0.804 0.000 1.363 267 I CB -0.457 37.097 38.000 -0.744 0.000 1.051 267 I HN 0.155 nan 8.210 nan 0.000 0.413 268 V N 1.064 120.820 119.914 -0.264 0.000 2.287 268 V HA -0.327 3.794 4.120 0.000 0.000 0.248 268 V C 2.713 178.730 176.094 -0.128 0.000 1.053 268 V CA 2.108 64.338 62.300 -0.118 0.000 1.027 268 V CB -1.024 30.744 31.823 -0.090 0.000 0.646 268 V HN 0.513 nan 8.190 nan 0.000 0.447 269 A N -0.284 122.429 122.820 -0.179 0.000 1.902 269 A HA -0.186 4.134 4.320 0.000 0.000 0.217 269 A C 2.366 179.888 177.584 -0.103 0.000 1.181 269 A CA 1.433 53.382 52.037 -0.148 0.000 0.623 269 A CB -0.450 18.457 19.000 -0.154 0.000 0.818 269 A HN 0.404 nan 8.150 nan 0.000 0.443 270 R N -0.358 120.039 120.500 -0.173 0.000 2.073 270 R HA -0.065 4.275 4.340 0.000 0.000 0.234 270 R C 2.100 178.463 176.300 0.105 0.000 1.134 270 R CA 1.348 57.404 56.100 -0.073 0.000 0.952 270 R CB -1.014 29.053 30.300 -0.389 0.000 0.850 270 R HN 0.587 nan 8.270 nan 0.000 0.433 271 L N 0.277 121.507 121.223 0.011 0.000 2.083 271 L HA -0.137 4.203 4.340 0.000 0.000 0.209 271 L C 2.470 179.476 176.870 0.227 0.000 1.083 271 L CA 1.056 56.017 54.840 0.202 0.000 0.752 271 L CB -0.365 41.801 42.059 0.178 0.000 0.899 271 L HN 0.117 nan 8.230 nan 0.000 0.433 272 I N -0.571 120.074 120.570 0.124 0.000 2.252 272 I HA -0.314 3.856 4.170 0.000 0.000 0.245 272 I C 2.709 178.856 176.117 0.050 0.000 1.102 272 I CA 1.214 62.569 61.300 0.091 0.000 1.385 272 I CB -0.251 37.707 38.000 -0.069 0.000 1.064 272 I HN 0.373 nan 8.210 nan 0.000 0.414 273 Q N 0.884 120.699 119.800 0.025 0.000 2.135 273 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 273 Q C 1.421 177.289 176.000 -0.219 0.000 0.981 273 Q CA 1.827 57.567 55.803 -0.104 0.000 0.856 273 Q CB 0.008 28.685 28.738 -0.103 0.000 0.902 273 Q HN 0.471 nan 8.270 nan 0.000 0.425 274 F N -0.677 119.320 119.950 0.079 0.000 2.639 274 F HA 0.323 4.850 4.527 0.000 0.000 0.300 274 F C 1.218 177.146 175.800 0.212 0.000 1.109 274 F CA 0.319 58.410 58.000 0.151 0.000 1.335 274 F CB 0.778 39.873 39.000 0.159 0.000 1.014 274 F HN 0.200 nan 8.300 nan 0.000 0.537 275 G N 0.746 109.698 108.800 0.254 0.000 2.258 275 G HA2 -0.325 3.635 3.960 0.000 0.000 0.274 275 G HA3 -0.325 3.635 3.960 0.000 0.000 0.274 275 G C 1.042 176.109 174.900 0.278 0.000 1.021 275 G CA 0.241 45.480 45.100 0.233 0.000 0.798 275 G HN 0.245 nan 8.290 nan 0.000 0.507 276 K N -0.924 119.678 120.400 0.336 0.000 2.478 276 K HA 0.287 4.607 4.320 0.000 0.000 0.205 276 K C 0.534 177.303 176.600 0.281 0.000 1.033 276 K CA -0.528 55.955 56.287 0.327 0.000 1.091 276 K CB 0.639 33.389 32.500 0.416 0.000 0.844 276 K HN 0.397 nan 8.250 nan 0.000 0.507 277 L N 1.161 122.532 121.223 0.247 0.000 2.312 277 L HA 0.285 4.625 4.340 0.000 0.000 0.287 277 L C 1.153 178.082 176.870 0.099 0.000 1.091 277 L CA 0.220 55.174 54.840 0.189 0.000 0.846 277 L CB 0.792 42.994 42.059 0.238 0.000 1.219 277 L HN 0.213 nan 8.230 nan 0.000 0.439 278 G N 3.010 111.813 108.800 0.005 0.000 2.464 278 G HA2 0.414 4.374 3.960 0.000 0.000 0.217 278 G HA3 0.414 4.374 3.960 0.000 0.000 0.217 278 G C 0.563 175.164 174.900 -0.498 0.000 1.138 278 G CA 0.630 45.609 45.100 -0.201 0.000 0.793 278 G HN 0.997 nan 8.290 nan 0.000 0.539 279 G N -1.867 106.724 108.800 -0.348 0.000 2.325 279 G HA2 0.393 4.353 3.960 0.000 0.000 0.297 279 G HA3 0.393 4.353 3.960 0.000 0.000 0.297 279 G C -2.059 172.831 174.900 -0.016 0.000 1.448 279 G CA -0.907 44.077 45.100 -0.193 0.000 0.838 279 G HN 0.231 nan 8.290 nan 0.000 0.579 280 F N 0.737 120.749 119.950 0.102 0.000 2.495 280 F HA 0.678 5.205 4.527 0.000 0.000 0.327 280 F C 0.045 175.687 175.800 -0.263 0.000 1.103 280 F CA -0.633 57.195 58.000 -0.287 0.000 0.949 280 F CB 1.842 40.440 39.000 -0.671 0.000 1.142 280 F HN 0.494 nan 8.300 nan 0.000 0.457 281 H N 6.149 124.771 119.070 -0.748 0.000 2.541 281 H HA 0.284 4.841 4.556 0.000 0.000 0.316 281 H C -0.991 174.073 175.328 -0.441 0.000 1.043 281 H CA -0.770 55.029 56.048 -0.415 0.000 1.232 281 H CB 0.939 30.479 29.762 -0.370 0.000 1.406 281 H HN 0.420 nan 8.280 nan 0.000 0.469 282 F N 3.329 123.398 119.950 0.199 0.000 2.399 282 F HA 0.151 4.678 4.527 0.000 0.000 0.342 282 F C 0.546 176.414 175.800 0.114 0.000 1.106 282 F CA -0.189 57.955 58.000 0.241 0.000 1.196 282 F CB 0.893 40.041 39.000 0.246 0.000 1.163 282 F HN 0.733 nan 8.300 nan 0.000 0.547 283 N N -0.585 118.308 118.700 0.321 0.000 3.717 283 N HA 0.279 5.019 4.740 0.000 0.000 0.239 283 N C -2.264 173.361 175.510 0.192 0.000 1.388 283 N CA -0.992 52.173 53.050 0.192 0.000 0.828 283 N CB 0.867 39.405 38.487 0.085 0.000 1.468 283 N HN 0.335 nan 8.380 nan 0.000 0.445 284 D N -1.488 118.997 120.400 0.142 0.000 2.493 284 D HA 0.813 5.453 4.640 0.000 0.000 0.239 284 D C -1.231 175.129 176.300 0.099 0.000 1.049 284 D CA -0.071 54.008 54.000 0.131 0.000 1.008 284 D CB 2.099 42.974 40.800 0.127 0.000 1.398 284 D HN 0.819 nan 8.370 nan 0.000 0.513 285 S N -0.197 115.554 115.700 0.084 0.000 2.587 285 S HA 0.432 4.902 4.470 0.000 0.000 0.269 285 S C -0.093 174.511 174.600 0.006 0.000 1.154 285 S CA -0.732 57.508 58.200 0.068 0.000 0.824 285 S CB 2.454 65.706 63.200 0.088 0.000 1.118 285 S HN 0.481 nan 8.310 nan 0.000 0.462 286 K N -0.762 119.598 120.400 -0.066 0.000 2.504 286 K HA 0.339 4.660 4.320 0.000 0.000 0.203 286 K C 0.215 176.535 176.600 -0.467 0.000 1.350 286 K CA 0.005 56.099 56.287 -0.321 0.000 0.953 286 K CB 0.150 32.327 32.500 -0.539 0.000 1.243 286 K HN 0.669 nan 8.250 nan 0.000 0.534 287 Y N -0.753 119.606 120.300 0.099 0.000 2.594 287 Y HA 0.413 4.963 4.550 0.000 0.000 0.283 287 Y C 1.373 177.366 175.900 0.155 0.000 1.140 287 Y CA 0.324 58.492 58.100 0.113 0.000 1.261 287 Y CB 0.812 39.335 38.460 0.106 0.000 1.358 287 Y HN 0.146 nan 8.280 nan 0.000 0.513 288 G N -1.041 107.947 108.800 0.313 0.000 3.111 288 G HA2 0.139 4.099 3.960 0.000 0.000 0.158 288 G HA3 0.139 4.099 3.960 0.000 0.000 0.158 288 G C -1.400 173.579 174.900 0.132 0.000 1.161 288 G CA -0.342 44.922 45.100 0.274 0.000 1.025 288 G HN -0.104 nan 8.290 nan 0.000 0.619 289 D N 0.939 121.345 120.400 0.011 0.000 2.619 289 D HA 0.271 4.911 4.640 0.000 0.000 0.224 289 D C 0.452 176.770 176.300 0.031 0.000 1.133 289 D CA -0.326 53.664 54.000 -0.018 0.000 1.017 289 D CB 0.117 40.812 40.800 -0.175 0.000 1.077 289 D HN 0.157 nan 8.370 nan 0.000 0.503 290 D N 1.083 121.534 120.400 0.086 0.000 2.269 290 D HA -0.111 4.529 4.640 0.000 0.000 0.208 290 D C 0.223 176.561 176.300 0.063 0.000 0.963 290 D CA 0.385 54.447 54.000 0.103 0.000 0.864 290 D CB 0.022 40.911 40.800 0.148 0.000 0.936 290 D HN 0.409 nan 8.370 nan 0.000 0.505 291 D N 0.050 120.475 120.400 0.041 0.000 2.708 291 D HA -0.181 4.459 4.640 0.000 0.000 0.236 291 D C 0.042 176.345 176.300 0.006 0.000 1.146 291 D CA 0.378 54.384 54.000 0.011 0.000 0.662 291 D CB -1.372 39.417 40.800 -0.017 0.000 1.059 291 D HN 0.329 nan 8.370 nan 0.000 0.428 292 L N 0.018 121.272 121.223 0.052 0.000 2.468 292 L HA 0.215 4.555 4.340 0.000 0.000 0.254 292 L C 0.961 177.888 176.870 0.095 0.000 1.171 292 L CA -0.655 54.227 54.840 0.070 0.000 0.809 292 L CB 0.402 42.516 42.059 0.092 0.000 1.155 292 L HN -0.192 nan 8.230 nan 0.000 0.473 293 D N 1.392 121.866 120.400 0.124 0.000 2.531 293 D HA 0.177 4.818 4.640 0.000 0.000 0.239 293 D C 0.172 176.552 176.300 0.135 0.000 1.144 293 D CA 0.291 54.379 54.000 0.147 0.000 0.869 293 D CB 0.615 41.495 40.800 0.133 0.000 1.160 293 D HN 0.583 nan 8.370 nan 0.000 0.484 294 A N 2.373 125.285 122.820 0.153 0.000 2.567 294 A HA 0.414 4.734 4.320 0.000 0.000 0.240 294 A C 1.678 179.345 177.584 0.139 0.000 1.053 294 A CA 0.480 52.623 52.037 0.176 0.000 0.755 294 A CB -0.341 18.777 19.000 0.198 0.000 0.978 294 A HN 1.008 nan 8.150 nan 0.000 0.507 295 G N 0.954 109.846 108.800 0.154 0.000 2.189 295 G HA2 -0.064 3.896 3.960 0.000 0.000 0.267 295 G HA3 -0.064 3.896 3.960 0.000 0.000 0.267 295 G C 1.081 176.048 174.900 0.112 0.000 0.975 295 G CA 1.123 46.305 45.100 0.137 0.000 0.644 295 G HN 2.069 nan 8.290 nan 0.000 0.537 296 A N -0.644 122.236 122.820 0.101 0.000 2.119 296 A HA 0.486 4.806 4.320 0.000 0.000 0.216 296 A C 2.153 179.783 177.584 0.078 0.000 1.152 296 A CA 1.797 53.884 52.037 0.084 0.000 0.708 296 A CB -0.124 18.926 19.000 0.083 0.000 0.805 296 A HN 0.505 nan 8.150 nan 0.000 0.460 297 I N -1.498 119.121 120.570 0.081 0.000 3.366 297 I HA 0.151 4.321 4.170 0.000 0.000 0.267 297 I C 0.324 176.483 176.117 0.070 0.000 1.149 297 I CA 0.731 62.068 61.300 0.062 0.000 1.436 297 I CB -0.763 37.262 38.000 0.043 0.000 1.379 297 I HN 0.210 nan 8.210 nan 0.000 0.460 298 E N 2.482 122.736 120.200 0.090 0.000 3.108 298 E HA 0.193 4.543 4.350 0.000 0.000 0.228 298 E C -1.798 174.888 176.600 0.144 0.000 1.176 298 E CA -1.397 55.065 56.400 0.104 0.000 0.881 298 E CB 1.659 31.407 29.700 0.079 0.000 1.354 298 E HN 0.148 nan 8.360 nan 0.000 0.400 299 P HA -0.203 nan 4.420 nan 0.000 0.220 299 P C 1.173 178.651 177.300 0.297 0.000 1.148 299 P CA 0.912 64.164 63.100 0.253 0.000 0.803 299 P CB 0.244 32.111 31.700 0.279 0.000 0.782 300 Y N 1.982 122.279 120.300 -0.006 0.000 2.200 300 Y HA -0.095 4.455 4.550 0.000 0.000 0.290 300 Y C 2.853 178.711 175.900 -0.070 0.000 1.137 300 Y CA 1.161 59.059 58.100 -0.337 0.000 1.163 300 Y CB -0.849 37.341 38.460 -0.450 0.000 0.988 300 Y HN -0.211 nan 8.280 nan 0.000 0.518 301 R N -0.281 120.203 120.500 -0.026 0.000 2.096 301 R HA -0.180 4.160 4.340 0.000 0.000 0.235 301 R C 2.150 178.417 176.300 -0.056 0.000 1.127 301 R CA 1.645 57.689 56.100 -0.093 0.000 0.968 301 R CB -0.627 29.668 30.300 -0.009 0.000 0.861 301 R HN 0.417 nan 8.270 nan 0.000 0.440 302 L N 0.447 121.714 121.223 0.075 0.000 2.083 302 L HA -0.103 4.238 4.340 0.000 0.000 0.209 302 L C 1.963 178.946 176.870 0.188 0.000 1.083 302 L CA 1.638 56.571 54.840 0.155 0.000 0.752 302 L CB -0.696 41.508 42.059 0.243 0.000 0.899 302 L HN 0.270 nan 8.230 nan 0.000 0.433 303 F N -0.503 119.461 119.950 0.024 0.000 2.186 303 F HA -0.151 4.376 4.527 0.000 0.000 0.299 303 F C 1.950 177.686 175.800 -0.106 0.000 1.090 303 F CA 1.558 59.572 58.000 0.023 0.000 1.307 303 F CB -0.308 38.713 39.000 0.035 0.000 1.019 303 F HN 0.039 nan 8.300 nan 0.000 0.489 304 L N -0.563 120.389 121.223 -0.452 0.000 2.141 304 L HA -0.173 4.168 4.340 0.000 0.000 0.209 304 L C 2.346 178.961 176.870 -0.426 0.000 1.094 304 L CA 0.652 55.153 54.840 -0.564 0.000 0.763 304 L CB -0.735 41.031 42.059 -0.488 0.000 0.908 304 L HN 0.065 nan 8.230 nan 0.000 0.437 305 V N -0.833 118.876 119.914 -0.341 0.000 2.379 305 V HA -0.247 3.873 4.120 0.000 0.000 0.245 305 V C 2.160 177.998 176.094 -0.427 0.000 1.044 305 V CA 1.704 63.757 62.300 -0.411 0.000 1.036 305 V CB -0.464 31.012 31.823 -0.579 0.000 0.664 305 V HN 0.230 nan 8.190 nan 0.000 0.453 306 F N 0.915 120.672 119.950 -0.321 0.000 2.365 306 F HA -0.093 4.434 4.527 0.000 0.000 0.300 306 F C 2.220 177.839 175.800 -0.303 0.000 1.090 306 F CA 1.530 59.389 58.000 -0.235 0.000 1.408 306 F CB -0.538 38.358 39.000 -0.173 0.000 1.060 306 F HN 0.252 nan 8.300 nan 0.000 0.534 307 N N 0.246 118.728 118.700 -0.364 0.000 2.188 307 N HA -0.174 4.566 4.740 0.000 0.000 0.184 307 N C 1.724 177.093 175.510 -0.235 0.000 1.018 307 N CA 1.443 54.252 53.050 -0.401 0.000 0.858 307 N CB -0.063 38.066 38.487 -0.596 0.000 0.989 307 N HN 0.064 nan 8.380 nan 0.000 0.426 308 E N 0.240 120.295 120.200 -0.243 0.000 2.107 308 E HA -0.048 4.302 4.350 0.000 0.000 0.191 308 E C 2.097 178.589 176.600 -0.181 0.000 0.982 308 E CA 0.505 56.779 56.400 -0.209 0.000 0.809 308 E CB -0.276 29.292 29.700 -0.221 0.000 0.756 308 E HN 0.470 nan 8.360 nan 0.000 0.459 309 L N 0.332 121.484 121.223 -0.119 0.000 2.056 309 L HA -0.122 4.218 4.340 0.000 0.000 0.207 309 L C 2.486 179.437 176.870 0.135 0.000 1.078 309 L CA 0.678 55.551 54.840 0.056 0.000 0.749 309 L CB -0.408 41.717 42.059 0.110 0.000 0.901 309 L HN -0.025 nan 8.230 nan 0.000 0.433 310 V N -0.254 119.738 119.914 0.130 0.000 2.453 310 V HA -0.277 3.843 4.120 0.000 0.000 0.247 310 V C 2.308 178.412 176.094 0.016 0.000 1.048 310 V CA 1.876 64.256 62.300 0.135 0.000 1.049 310 V CB -0.484 31.371 31.823 0.053 0.000 0.672 310 V HN 0.544 nan 8.190 nan 0.000 0.457 311 D N 0.586 120.945 120.400 -0.068 0.000 2.117 311 D HA -0.182 4.458 4.640 0.000 0.000 0.197 311 D C 2.136 178.348 176.300 -0.146 0.000 0.987 311 D CA 1.737 55.675 54.000 -0.102 0.000 0.829 311 D CB 0.245 40.967 40.800 -0.130 0.000 0.961 311 D HN 0.407 nan 8.370 nan 0.000 0.460 312 A N 0.965 123.619 122.820 -0.278 0.000 1.898 312 A HA -0.176 4.144 4.320 0.000 0.000 0.216 312 A C 2.147 179.577 177.584 -0.257 0.000 1.181 312 A CA 1.702 53.443 52.037 -0.494 0.000 0.620 312 A CB -0.624 17.621 19.000 -1.258 0.000 0.819 312 A HN 0.448 nan 8.150 nan 0.000 0.442 313 E N 0.116 120.313 120.200 -0.005 0.000 2.110 313 E HA -0.115 4.235 4.350 0.000 0.000 0.193 313 E C 2.038 178.723 176.600 0.141 0.000 0.988 313 E CA 1.059 57.611 56.400 0.254 0.000 0.804 313 E CB -0.281 29.653 29.700 0.390 0.000 0.745 313 E HN 0.507 nan 8.360 nan 0.000 0.458 314 A N 1.353 124.214 122.820 0.068 0.000 1.902 314 A HA -0.155 4.165 4.320 0.000 0.000 0.217 314 A C 2.148 179.750 177.584 0.029 0.000 1.181 314 A CA 1.546 53.609 52.037 0.043 0.000 0.623 314 A CB -0.343 18.662 19.000 0.009 0.000 0.818 314 A HN 0.230 nan 8.150 nan 0.000 0.443 315 R N -1.533 118.967 120.500 0.001 0.000 2.265 315 R HA 0.260 4.600 4.340 0.000 0.000 0.194 315 R C 0.826 177.138 176.300 0.020 0.000 0.931 315 R CA 0.435 56.533 56.100 -0.004 0.000 1.032 315 R CB -0.052 30.225 30.300 -0.038 0.000 0.980 315 R HN 0.659 nan 8.270 nan 0.000 0.497 316 G N 2.270 111.098 108.800 0.046 0.000 2.462 316 G HA2 -0.215 3.745 3.960 0.000 0.000 0.283 316 G HA3 -0.215 3.745 3.960 0.000 0.000 0.283 316 G C -0.075 174.855 174.900 0.051 0.000 1.043 316 G CA -0.224 44.933 45.100 0.095 0.000 1.300 316 G HN 0.084 nan 8.290 nan 0.000 0.518 317 V N 2.348 122.268 119.914 0.010 0.000 2.686 317 V HA 0.231 4.351 4.120 0.000 0.000 0.295 317 V C 1.365 177.477 176.094 0.030 0.000 1.055 317 V CA -0.055 62.234 62.300 -0.018 0.000 1.050 317 V CB 1.553 33.305 31.823 -0.119 0.000 0.984 317 V HN 0.775 nan 8.190 nan 0.000 0.482 318 K N 3.216 123.635 120.400 0.032 0.000 2.511 318 K HA 0.178 4.498 4.320 0.000 0.000 0.280 318 K C 1.162 177.807 176.600 0.075 0.000 1.008 318 K CA 0.997 57.321 56.287 0.062 0.000 1.050 318 K CB -0.171 32.363 32.500 0.057 0.000 0.889 318 K HN 1.143 nan 8.250 nan 0.000 0.484 319 G N 3.774 112.628 108.800 0.090 0.000 2.184 319 G HA2 -0.296 3.664 3.960 0.000 0.000 0.264 319 G HA3 -0.296 3.664 3.960 0.000 0.000 0.264 319 G C -0.246 174.685 174.900 0.051 0.000 0.975 319 G CA 0.238 45.412 45.100 0.123 0.000 0.642 319 G HN 0.630 nan 8.290 nan 0.000 0.536 320 F N 3.164 122.919 119.950 -0.325 0.000 2.334 320 F HA 0.645 5.172 4.527 0.000 0.000 0.365 320 F C 0.255 175.666 175.800 -0.647 0.000 1.124 320 F CA -1.163 56.641 58.000 -0.327 0.000 1.166 320 F CB 0.351 39.229 39.000 -0.204 0.000 1.355 320 F HN 0.186 nan 8.300 nan 0.000 0.532 321 H N 5.055 123.891 119.070 -0.390 0.000 2.806 321 H HA 0.211 4.767 4.556 0.000 0.000 0.218 321 H C -2.472 172.615 175.328 -0.402 0.000 1.392 321 H CA -1.566 54.262 56.048 -0.366 0.000 1.358 321 H CB 0.107 29.791 29.762 -0.128 0.000 1.944 321 H HN 0.419 nan 8.280 nan 0.000 0.530 322 P HA 0.065 nan 4.420 nan 0.000 0.264 322 P C -0.110 176.888 177.300 -0.504 0.000 1.179 322 P CA 0.125 62.867 63.100 -0.596 0.000 0.763 322 P CB 0.847 32.002 31.700 -0.910 0.000 0.806 323 A N 2.824 125.424 122.820 -0.367 0.000 2.644 323 A HA 0.279 4.600 4.320 0.000 0.000 0.343 323 A C -0.458 177.080 177.584 -0.078 0.000 1.324 323 A CA -0.472 51.461 52.037 -0.174 0.000 0.846 323 A CB -0.615 18.393 19.000 0.014 0.000 1.128 323 A HN 0.644 nan 8.150 nan 0.000 0.484 324 H N 1.071 120.174 119.070 0.056 0.000 2.652 324 H HA 0.560 5.116 4.556 0.000 0.000 0.349 324 H C -0.002 175.440 175.328 0.190 0.000 1.099 324 H CA 0.122 56.295 56.048 0.208 0.000 1.417 324 H CB 1.226 31.206 29.762 0.363 0.000 1.457 324 H HN 0.709 nan 8.280 nan 0.000 0.568 325 M N 2.812 122.633 119.600 0.368 0.000 2.520 325 M HA 0.392 4.872 4.480 0.000 0.000 0.283 325 M C -1.765 174.590 176.300 0.092 0.000 1.237 325 M CA -0.694 54.661 55.300 0.092 0.000 0.885 325 M CB 2.037 34.522 32.600 -0.191 0.000 1.727 325 M HN 0.511 nan 8.290 nan 0.000 0.468 326 I N 2.352 122.939 120.570 0.027 0.000 2.396 326 I HA 0.291 4.461 4.170 0.000 0.000 0.292 326 I C -0.748 175.306 176.117 -0.106 0.000 0.999 326 I CA -0.131 61.205 61.300 0.060 0.000 1.310 326 I CB 1.154 39.185 38.000 0.051 0.000 1.404 326 I HN 0.525 nan 8.210 nan 0.000 0.496 327 D N 6.439 126.812 120.400 -0.045 0.000 2.358 327 D HA 0.344 4.984 4.640 0.000 0.000 0.253 327 D C -0.956 175.350 176.300 0.010 0.000 1.288 327 D CA -0.246 53.738 54.000 -0.027 0.000 0.950 327 D CB 0.883 41.689 40.800 0.010 0.000 1.197 327 D HN 0.494 nan 8.370 nan 0.000 0.550 328 Q N 0.418 120.198 119.800 -0.033 0.000 2.544 328 Q HA 0.608 4.948 4.340 0.000 0.000 0.291 328 Q C -1.153 174.662 176.000 -0.309 0.000 1.068 328 Q CA -1.083 54.638 55.803 -0.138 0.000 0.785 328 Q CB 2.446 31.111 28.738 -0.121 0.000 1.481 328 Q HN 0.205 nan 8.270 nan 0.000 0.430 329 S N -0.009 115.461 115.700 -0.383 0.000 2.552 329 S HA 0.425 4.896 4.470 0.000 0.000 0.314 329 S C -1.717 172.615 174.600 -0.447 0.000 1.099 329 S CA -0.560 57.453 58.200 -0.311 0.000 1.070 329 S CB 0.267 63.425 63.200 -0.070 0.000 0.998 329 S HN 0.569 nan 8.310 nan 0.000 0.474 330 H N 4.074 123.189 119.070 0.075 0.000 2.700 330 H HA 0.399 4.955 4.556 0.000 0.000 0.269 330 H C 0.500 175.880 175.328 0.086 0.000 1.222 330 H CA -0.767 55.323 56.048 0.069 0.000 1.254 330 H CB 0.514 30.304 29.762 0.047 0.000 1.413 330 H HN 0.478 nan 8.280 nan 0.000 0.507 331 N N 1.696 120.483 118.700 0.145 0.000 2.415 331 N HA -0.053 4.687 4.740 0.000 0.000 0.176 331 N C 0.983 176.596 175.510 0.172 0.000 1.042 331 N CA 0.685 53.833 53.050 0.162 0.000 0.902 331 N CB 0.849 39.431 38.487 0.157 0.000 0.986 331 N HN 0.494 nan 8.380 nan 0.000 0.447 332 V N -2.696 117.303 119.914 0.141 0.000 3.111 332 V HA 0.441 4.561 4.120 0.000 0.000 0.343 332 V C -0.004 176.144 176.094 0.091 0.000 1.417 332 V CA -0.286 62.075 62.300 0.103 0.000 1.142 332 V CB -0.187 31.677 31.823 0.069 0.000 1.114 332 V HN 0.137 nan 8.190 nan 0.000 0.520 333 T N -3.723 110.898 114.554 0.113 0.000 2.812 333 T HA 0.474 4.824 4.350 0.000 0.000 0.294 333 T C -1.179 173.571 174.700 0.082 0.000 1.159 333 T CA -0.320 61.832 62.100 0.087 0.000 1.008 333 T CB 2.116 71.031 68.868 0.079 0.000 1.289 333 T HN 0.168 nan 8.240 nan 0.000 0.514 334 D N 1.319 121.753 120.400 0.057 0.000 2.358 334 D HA 0.227 4.867 4.640 0.000 0.000 0.258 334 D C -1.522 174.747 176.300 -0.051 0.000 1.223 334 D CA -1.882 52.149 54.000 0.053 0.000 0.886 334 D CB 1.380 42.243 40.800 0.105 0.000 1.120 334 D HN 0.109 nan 8.370 nan 0.000 0.482 335 P HA -0.153 nan 4.420 nan 0.000 0.216 335 P C 1.628 178.704 177.300 -0.373 0.000 1.154 335 P CA 1.091 64.048 63.100 -0.239 0.000 0.865 335 P CB 0.238 31.919 31.700 -0.033 0.000 0.789 336 I N -0.578 119.838 120.570 -0.256 0.000 2.226 336 I HA -0.230 3.940 4.170 0.000 0.000 0.245 336 I C 2.255 178.092 176.117 -0.467 0.000 1.100 336 I CA 1.536 62.615 61.300 -0.369 0.000 1.374 336 I CB -0.706 37.030 38.000 -0.439 0.000 1.057 336 I HN 0.025 nan 8.210 nan 0.000 0.413 337 E N 0.451 120.381 120.200 -0.451 0.000 2.077 337 E HA -0.166 4.185 4.350 0.000 0.000 0.193 337 E C 2.360 178.827 176.600 -0.222 0.000 0.989 337 E CA 1.398 57.599 56.400 -0.332 0.000 0.800 337 E CB -0.104 29.495 29.700 -0.167 0.000 0.746 337 E HN 0.333 nan 8.360 nan 0.000 0.452 338 S N 0.947 116.502 115.700 -0.241 0.000 2.368 338 S HA -0.084 4.386 4.470 0.000 0.000 0.225 338 S C 2.020 176.501 174.600 -0.199 0.000 1.030 338 S CA 0.730 58.817 58.200 -0.189 0.000 0.999 338 S CB -0.127 62.952 63.200 -0.201 0.000 0.844 338 S HN 0.168 nan 8.310 nan 0.000 0.459 339 L N 0.829 121.852 121.223 -0.333 0.000 2.083 339 L HA -0.083 4.257 4.340 0.000 0.000 0.209 339 L C 2.119 178.910 176.870 -0.131 0.000 1.083 339 L CA 0.959 55.682 54.840 -0.196 0.000 0.752 339 L CB -0.473 41.451 42.059 -0.225 0.000 0.899 339 L HN 0.319 nan 8.230 nan 0.000 0.433 340 I N -0.092 120.376 120.570 -0.169 0.000 2.142 340 I HA -0.291 3.879 4.170 0.000 0.000 0.240 340 I C 1.984 178.055 176.117 -0.077 0.000 1.078 340 I CA 1.279 62.502 61.300 -0.129 0.000 1.343 340 I CB -0.289 37.609 38.000 -0.171 0.000 1.046 340 I HN 0.314 nan 8.210 nan 0.000 0.405 341 N N 0.188 118.846 118.700 -0.071 0.000 2.459 341 N HA -0.074 4.666 4.740 0.000 0.000 0.181 341 N C 1.893 177.396 175.510 -0.012 0.000 1.046 341 N CA 0.792 53.822 53.050 -0.034 0.000 0.904 341 N CB -0.046 38.428 38.487 -0.022 0.000 0.964 341 N HN 0.171 nan 8.380 nan 0.000 0.444 342 S N 0.217 115.914 115.700 -0.006 0.000 2.377 342 S HA 0.062 4.533 4.470 0.000 0.000 0.223 342 S C 2.036 176.636 174.600 0.000 0.000 1.030 342 S CA 0.811 59.027 58.200 0.026 0.000 0.970 342 S CB -0.178 63.063 63.200 0.068 0.000 0.830 342 S HN 0.457 nan 8.310 nan 0.000 0.473 343 A N 2.264 125.076 122.820 -0.013 0.000 1.933 343 A HA -0.152 4.168 4.320 0.000 0.000 0.218 343 A C 1.828 179.398 177.584 -0.024 0.000 1.175 343 A CA 1.578 53.607 52.037 -0.013 0.000 0.628 343 A CB -0.822 18.174 19.000 -0.006 0.000 0.814 343 A HN 0.609 nan 8.150 nan 0.000 0.444 344 N N -0.602 118.082 118.700 -0.026 0.000 2.120 344 N HA -0.147 4.593 4.740 0.000 0.000 0.188 344 N C 1.575 177.053 175.510 -0.053 0.000 1.024 344 N CA 1.143 54.174 53.050 -0.032 0.000 0.852 344 N CB -0.123 38.349 38.487 -0.025 0.000 1.003 344 N HN 0.372 nan 8.380 nan 0.000 0.424 345 E N 1.039 121.215 120.200 -0.039 0.000 2.153 345 E HA -0.104 4.246 4.350 0.000 0.000 0.194 345 E C 2.021 178.561 176.600 -0.101 0.000 0.988 345 E CA 0.596 56.974 56.400 -0.037 0.000 0.811 345 E CB -0.118 29.593 29.700 0.017 0.000 0.746 345 E HN 0.486 nan 8.360 nan 0.000 0.466 346 I N 0.452 120.933 120.570 -0.147 0.000 2.202 346 I HA -0.242 3.929 4.170 0.000 0.000 0.242 346 I C 2.560 178.375 176.117 -0.504 0.000 1.091 346 I CA 1.009 62.128 61.300 -0.301 0.000 1.368 346 I CB -0.188 37.624 38.000 -0.314 0.000 1.058 346 I HN -0.023 nan 8.210 nan 0.000 0.410 347 R N 0.155 120.480 120.500 -0.292 0.000 2.115 347 R HA -0.131 4.209 4.340 0.000 0.000 0.230 347 R C 2.422 178.552 176.300 -0.284 0.000 1.111 347 R CA 0.876 56.799 56.100 -0.294 0.000 0.976 347 R CB -0.263 29.992 30.300 -0.076 0.000 0.870 347 R HN 0.320 nan 8.270 nan 0.000 0.445 348 R N 0.596 120.967 120.500 -0.216 0.000 2.073 348 R HA -0.116 4.224 4.340 0.000 0.000 0.234 348 R C 2.104 178.293 176.300 -0.184 0.000 1.134 348 R CA 1.632 57.638 56.100 -0.157 0.000 0.952 348 R CB -0.214 30.030 30.300 -0.094 0.000 0.850 348 R HN 0.188 nan 8.270 nan 0.000 0.433 349 A N -0.005 122.672 122.820 -0.239 0.000 1.930 349 A HA -0.210 4.110 4.320 0.000 0.000 0.217 349 A C 1.996 179.321 177.584 -0.431 0.000 1.175 349 A CA 1.270 53.221 52.037 -0.144 0.000 0.627 349 A CB -0.842 18.142 19.000 -0.028 0.000 0.815 349 A HN 0.618 nan 8.150 nan 0.000 0.443 350 Y N 0.829 120.391 120.300 -1.230 0.000 2.145 350 Y HA -0.129 4.421 4.550 0.000 0.000 0.286 350 Y C 2.640 178.255 175.900 -0.475 0.000 1.145 350 Y CA 1.293 58.682 58.100 -1.184 0.000 1.148 350 Y CB -0.767 36.738 38.460 -1.592 0.000 0.981 350 Y HN 0.298 nan 8.280 nan 0.000 0.507 351 A N 0.263 122.812 122.820 -0.452 0.000 1.908 351 A HA -0.275 4.045 4.320 0.000 0.000 0.218 351 A C 2.120 179.569 177.584 -0.225 0.000 1.181 351 A CA 2.096 53.923 52.037 -0.350 0.000 0.627 351 A CB -0.825 18.065 19.000 -0.184 0.000 0.818 351 A HN 0.698 nan 8.150 nan 0.000 0.445 352 Q N -0.776 118.965 119.800 -0.099 0.000 2.119 352 Q HA -0.041 4.299 4.340 0.000 0.000 0.201 352 Q C 2.349 178.496 176.000 0.245 0.000 0.972 352 Q CA 1.250 57.084 55.803 0.052 0.000 0.847 352 Q CB -0.369 28.418 28.738 0.082 0.000 0.903 352 Q HN 0.689 nan 8.270 nan 0.000 0.433 353 A N 0.496 123.439 122.820 0.205 0.000 1.969 353 A HA -0.133 4.187 4.320 0.000 0.000 0.218 353 A C 1.909 179.467 177.584 -0.043 0.000 1.169 353 A CA 0.863 52.956 52.037 0.094 0.000 0.635 353 A CB -0.303 18.641 19.000 -0.093 0.000 0.810 353 A HN 0.240 nan 8.150 nan 0.000 0.445 354 L N -0.382 120.724 121.223 -0.195 0.000 2.275 354 L HA -0.019 4.321 4.340 0.000 0.000 0.215 354 L C 2.105 178.914 176.870 -0.102 0.000 1.119 354 L CA 1.249 55.956 54.840 -0.222 0.000 0.790 354 L CB -0.559 41.267 42.059 -0.389 0.000 0.919 354 L HN 0.393 nan 8.230 nan 0.000 0.443 355 L N -1.745 119.447 121.223 -0.051 0.000 2.492 355 L HA 0.027 4.367 4.340 0.000 0.000 0.223 355 L C 0.630 177.513 176.870 0.022 0.000 1.132 355 L CA -0.372 54.454 54.840 -0.022 0.000 0.850 355 L CB -0.186 41.857 42.059 -0.027 0.000 0.966 355 L HN -0.150 nan 8.230 nan 0.000 0.454 356 V N 1.382 121.335 119.914 0.064 0.000 2.557 356 V HA -0.126 3.995 4.120 0.000 0.000 0.301 356 V C 0.503 176.622 176.094 0.042 0.000 1.026 356 V CA 0.170 62.522 62.300 0.087 0.000 1.137 356 V CB 0.549 32.438 31.823 0.110 0.000 0.917 356 V HN 0.156 nan 8.190 nan 0.000 0.484 357 D N 5.716 126.145 120.400 0.048 0.000 2.416 357 D HA 0.074 4.714 4.640 0.000 0.000 0.240 357 D C 1.384 177.698 176.300 0.023 0.000 1.250 357 D CA -0.304 53.713 54.000 0.027 0.000 0.967 357 D CB 0.482 41.303 40.800 0.034 0.000 1.059 357 D HN 0.362 nan 8.370 nan 0.000 0.512 358 R N 2.832 123.336 120.500 0.005 0.000 2.105 358 R HA -0.143 4.197 4.340 0.000 0.000 0.239 358 R C 1.799 178.087 176.300 -0.020 0.000 1.135 358 R CA 1.224 57.320 56.100 -0.006 0.000 0.967 358 R CB -0.854 29.435 30.300 -0.017 0.000 0.861 358 R HN 0.478 nan 8.270 nan 0.000 0.442 359 A N 1.374 124.176 122.820 -0.030 0.000 1.877 359 A HA -0.055 4.265 4.320 0.000 0.000 0.216 359 A C 2.453 179.983 177.584 -0.091 0.000 1.186 359 A CA 1.883 53.888 52.037 -0.053 0.000 0.620 359 A CB -0.663 18.307 19.000 -0.050 0.000 0.822 359 A HN 0.346 nan 8.150 nan 0.000 0.443 360 A N -0.589 122.179 122.820 -0.086 0.000 1.902 360 A HA -0.032 4.288 4.320 0.000 0.000 0.217 360 A C 2.146 179.634 177.584 -0.160 0.000 1.181 360 A CA 1.767 53.699 52.037 -0.174 0.000 0.623 360 A CB -0.667 18.310 19.000 -0.038 0.000 0.818 360 A HN 0.701 nan 8.150 nan 0.000 0.443 361 L N -0.046 121.191 121.223 0.023 0.000 2.012 361 L HA -0.130 4.210 4.340 0.000 0.000 0.210 361 L C 2.598 179.491 176.870 0.038 0.000 1.073 361 L CA 2.693 57.597 54.840 0.107 0.000 0.748 361 L CB -0.900 41.207 42.059 0.081 0.000 0.891 361 L HN 0.352 nan 8.230 nan 0.000 0.431 362 S N -0.651 115.036 115.700 -0.022 0.000 2.383 362 S HA -0.142 4.328 4.470 0.000 0.000 0.229 362 S C 2.049 176.613 174.600 -0.060 0.000 1.030 362 S CA 1.290 59.470 58.200 -0.034 0.000 1.002 362 S CB -0.896 62.278 63.200 -0.045 0.000 0.829 362 S HN 0.684 nan 8.310 nan 0.000 0.467 363 G N -0.477 108.235 108.800 -0.145 0.000 2.421 363 G HA2 -0.163 3.798 3.960 0.000 0.000 0.216 363 G HA3 -0.163 3.798 3.960 0.000 0.000 0.216 363 G C 1.123 175.927 174.900 -0.161 0.000 1.171 363 G CA 0.928 45.901 45.100 -0.212 0.000 0.775 363 G HN 0.598 nan 8.290 nan 0.000 0.543 364 Y N 0.968 121.266 120.300 -0.003 0.000 2.352 364 Y HA -0.005 4.545 4.550 0.000 0.000 0.292 364 Y C 3.066 178.964 175.900 -0.003 0.000 1.136 364 Y CA 0.967 59.066 58.100 -0.001 0.000 1.227 364 Y CB -0.356 38.106 38.460 0.003 0.000 0.991 364 Y HN 0.301 nan 8.280 nan 0.000 0.545 365 Q N -0.270 119.605 119.800 0.125 0.000 2.083 365 Q HA -0.146 4.194 4.340 0.000 0.000 0.198 365 Q C 1.972 177.996 176.000 0.041 0.000 0.969 365 Q CA 1.162 57.006 55.803 0.069 0.000 0.838 365 Q CB -0.047 28.713 28.738 0.037 0.000 0.900 365 Q HN 0.364 nan 8.270 nan 0.000 0.436 366 E N 0.979 121.191 120.200 0.021 0.000 2.110 366 E HA -0.146 4.204 4.350 0.000 0.000 0.193 366 E C 1.106 177.717 176.600 0.019 0.000 0.988 366 E CA 0.999 57.404 56.400 0.008 0.000 0.804 366 E CB -0.060 29.633 29.700 -0.012 0.000 0.745 366 E HN 0.334 nan 8.360 nan 0.000 0.458 367 D N 0.075 120.497 120.400 0.037 0.000 2.340 367 D HA -0.002 4.638 4.640 0.000 0.000 0.220 367 D C -0.241 176.093 176.300 0.057 0.000 1.039 367 D CA 0.027 54.055 54.000 0.048 0.000 0.866 367 D CB -0.350 40.491 40.800 0.068 0.000 0.913 367 D HN 0.168 nan 8.370 nan 0.000 0.523 368 N N 0.950 119.685 118.700 0.057 0.000 2.735 368 N HA -0.190 4.550 4.740 0.000 0.000 0.248 368 N C -0.771 174.768 175.510 0.048 0.000 1.083 368 N CA 0.450 53.527 53.050 0.045 0.000 0.703 368 N CB -0.685 37.819 38.487 0.028 0.000 1.005 368 N HN 0.071 nan 8.380 nan 0.000 0.550 369 D N 0.014 120.463 120.400 0.081 0.000 2.564 369 D HA 0.478 5.119 4.640 0.000 0.000 0.226 369 D C 1.065 177.364 176.300 -0.002 0.000 1.149 369 D CA 0.233 54.262 54.000 0.048 0.000 0.994 369 D CB 0.179 41.051 40.800 0.120 0.000 1.029 369 D HN 0.360 nan 8.370 nan 0.000 0.517 370 A N 3.400 126.216 122.820 -0.006 0.000 1.908 370 A HA -0.181 4.139 4.320 0.000 0.000 0.218 370 A C 2.061 179.614 177.584 -0.051 0.000 1.181 370 A CA 1.034 53.062 52.037 -0.015 0.000 0.627 370 A CB -0.492 18.504 19.000 -0.006 0.000 0.818 370 A HN 0.595 nan 8.150 nan 0.000 0.445 371 L N -1.318 119.860 121.223 -0.075 0.000 2.017 371 L HA -0.172 4.168 4.340 0.000 0.000 0.208 371 L C 2.441 179.206 176.870 -0.175 0.000 1.073 371 L CA 1.847 56.628 54.840 -0.098 0.000 0.745 371 L CB -0.224 41.782 42.059 -0.089 0.000 0.894 371 L HN 0.280 nan 8.230 nan 0.000 0.432 372 M N -0.692 118.716 119.600 -0.321 0.000 2.319 372 M HA -0.053 4.428 4.480 0.000 0.000 0.265 372 M C 2.389 178.366 176.300 -0.538 0.000 1.068 372 M CA 1.440 56.364 55.300 -0.627 0.000 1.118 372 M CB -1.467 30.341 32.600 -1.320 0.000 1.395 372 M HN 0.470 nan 8.290 nan 0.000 0.435 373 A N -0.635 122.027 122.820 -0.264 0.000 1.873 373 A HA -0.150 4.170 4.320 0.000 0.000 0.215 373 A C 2.385 179.981 177.584 0.019 0.000 1.186 373 A CA 2.325 54.364 52.037 0.005 0.000 0.616 373 A CB -1.138 17.905 19.000 0.072 0.000 0.823 373 A HN 0.420 nan 8.150 nan 0.000 0.442 374 T N -1.020 113.530 114.554 -0.006 0.000 2.867 374 T HA -0.111 4.239 4.350 0.000 0.000 0.268 374 T C 1.889 176.612 174.700 0.038 0.000 1.057 374 T CA 1.773 63.899 62.100 0.043 0.000 1.136 374 T CB -0.209 68.679 68.868 0.033 0.000 0.874 374 T HN 0.596 nan 8.240 nan 0.000 0.466 375 E N 0.378 120.559 120.200 -0.032 0.000 2.208 375 E HA -0.048 4.302 4.350 0.000 0.000 0.193 375 E C 2.101 178.704 176.600 0.006 0.000 0.988 375 E CA 1.354 57.733 56.400 -0.035 0.000 0.828 375 E CB -0.567 29.078 29.700 -0.092 0.000 0.763 375 E HN 0.373 nan 8.360 nan 0.000 0.478 376 T N 0.679 115.250 114.554 0.029 0.000 2.867 376 T HA -0.023 4.327 4.350 0.000 0.000 0.268 376 T C 1.677 176.458 174.700 0.135 0.000 1.057 376 T CA 1.032 63.193 62.100 0.102 0.000 1.136 376 T CB -0.105 68.875 68.868 0.188 0.000 0.874 376 T HN 0.140 nan 8.240 nan 0.000 0.466 377 L N 0.305 121.631 121.223 0.172 0.000 2.072 377 L HA -0.017 4.323 4.340 0.000 0.000 0.205 377 L C 2.734 179.747 176.870 0.238 0.000 1.079 377 L CA 0.913 55.934 54.840 0.302 0.000 0.752 377 L CB -0.369 41.918 42.059 0.380 0.000 0.906 377 L HN 0.048 nan 8.230 nan 0.000 0.436 378 K N 0.554 121.042 120.400 0.147 0.000 2.103 378 K HA -0.152 4.169 4.320 0.000 0.000 0.207 378 K C 2.114 178.714 176.600 -0.000 0.000 1.048 378 K CA 1.283 57.602 56.287 0.052 0.000 0.930 378 K CB -0.348 32.145 32.500 -0.012 0.000 0.716 378 K HN 0.295 nan 8.250 nan 0.000 0.444 379 R N 0.205 120.711 120.500 0.009 0.000 2.127 379 R HA -0.104 4.236 4.340 0.000 0.000 0.238 379 R C 2.281 178.559 176.300 -0.037 0.000 1.134 379 R CA 1.362 57.451 56.100 -0.018 0.000 0.975 379 R CB -0.282 30.020 30.300 0.004 0.000 0.865 379 R HN 0.191 nan 8.270 nan 0.000 0.447 380 A N 0.084 122.903 122.820 -0.002 0.000 1.874 380 A HA -0.167 4.153 4.320 0.000 0.000 0.214 380 A C 1.935 179.424 177.584 -0.157 0.000 1.189 380 A CA 0.835 52.863 52.037 -0.015 0.000 0.615 380 A CB -0.695 18.387 19.000 0.136 0.000 0.830 380 A HN 0.401 nan 8.150 nan 0.000 0.443 381 Y N 0.940 120.943 120.300 -0.495 0.000 2.207 381 Y HA -0.172 4.378 4.550 0.000 0.000 0.287 381 Y C 2.344 178.026 175.900 -0.363 0.000 1.156 381 Y CA 1.919 59.587 58.100 -0.720 0.000 1.182 381 Y CB -0.235 37.670 38.460 -0.926 0.000 0.979 381 Y HN 0.234 nan 8.280 nan 0.000 0.521 382 R N -0.336 119.943 120.500 -0.369 0.000 2.237 382 R HA -0.018 4.322 4.340 0.000 0.000 0.219 382 R C 0.409 176.526 176.300 -0.306 0.000 1.080 382 R CA 0.914 56.794 56.100 -0.367 0.000 0.995 382 R CB -0.564 29.620 30.300 -0.195 0.000 0.875 382 R HN 0.167 nan 8.270 nan 0.000 0.462 383 T N 1.655 116.055 114.554 -0.256 0.000 2.853 383 T HA -0.035 4.315 4.350 0.000 0.000 0.298 383 T C -0.136 174.438 174.700 -0.209 0.000 0.978 383 T CA -0.038 61.947 62.100 -0.193 0.000 1.152 383 T CB 0.884 69.664 68.868 -0.146 0.000 0.914 383 T HN -0.005 nan 8.240 nan 0.000 0.539 384 D N 3.341 123.640 120.400 -0.168 0.000 2.374 384 D HA 0.104 4.745 4.640 0.000 0.000 0.240 384 D C 1.097 177.328 176.300 -0.115 0.000 1.229 384 D CA -0.712 53.200 54.000 -0.148 0.000 0.895 384 D CB 0.447 41.176 40.800 -0.118 0.000 1.046 384 D HN 0.343 nan 8.370 nan 0.000 0.498 385 V N 1.685 121.530 119.914 -0.114 0.000 3.633 385 V HA 0.124 4.244 4.120 0.000 0.000 0.283 385 V C 1.688 177.754 176.094 -0.046 0.000 1.305 385 V CA 0.067 62.317 62.300 -0.083 0.000 1.153 385 V CB 0.025 31.792 31.823 -0.095 0.000 0.950 385 V HN 0.283 nan 8.190 nan 0.000 0.432 386 E N 2.602 122.774 120.200 -0.046 0.000 2.097 386 E HA -0.128 4.222 4.350 0.000 0.000 0.196 386 E C -0.156 176.454 176.600 0.018 0.000 1.000 386 E CA 2.407 58.794 56.400 -0.021 0.000 0.804 386 E CB -1.476 28.208 29.700 -0.027 0.000 0.740 386 E HN 0.509 nan 8.360 nan 0.000 0.454 387 P HA -0.116 nan 4.420 nan 0.000 0.216 387 P C 1.223 178.659 177.300 0.228 0.000 1.150 387 P CA 1.316 64.494 63.100 0.130 0.000 0.837 387 P CB -0.031 31.747 31.700 0.129 0.000 0.786 388 I N -1.513 119.158 120.570 0.169 0.000 2.252 388 I HA -0.195 3.975 4.170 0.000 0.000 0.245 388 I C 2.228 178.406 176.117 0.102 0.000 1.102 388 I CA 1.212 62.633 61.300 0.203 0.000 1.385 388 I CB -0.610 37.441 38.000 0.086 0.000 1.064 388 I HN -0.107 nan 8.210 nan 0.000 0.414 389 L N 0.586 121.836 121.223 0.046 0.000 2.046 389 L HA -0.190 4.150 4.340 0.000 0.000 0.208 389 L C 2.880 179.761 176.870 0.018 0.000 1.077 389 L CA 1.437 56.290 54.840 0.021 0.000 0.747 389 L CB -0.903 41.154 42.059 -0.004 0.000 0.896 389 L HN 0.236 nan 8.230 nan 0.000 0.432 390 A N 0.100 122.931 122.820 0.017 0.000 1.898 390 A HA -0.232 4.088 4.320 0.000 0.000 0.216 390 A C 2.209 179.775 177.584 -0.029 0.000 1.181 390 A CA 1.795 53.832 52.037 -0.001 0.000 0.620 390 A CB -0.422 18.580 19.000 0.003 0.000 0.819 390 A HN 0.389 nan 8.150 nan 0.000 0.442 391 E N 0.428 120.595 120.200 -0.056 0.000 2.106 391 E HA -0.031 4.319 4.350 0.000 0.000 0.192 391 E C 1.955 178.492 176.600 -0.105 0.000 0.984 391 E CA 1.518 57.814 56.400 -0.175 0.000 0.806 391 E CB -0.485 28.932 29.700 -0.471 0.000 0.750 391 E HN 0.443 nan 8.360 nan 0.000 0.458 392 A N 0.829 123.629 122.820 -0.033 0.000 1.902 392 A HA -0.191 4.129 4.320 0.000 0.000 0.217 392 A C 2.247 179.836 177.584 0.008 0.000 1.181 392 A CA 1.699 53.737 52.037 0.002 0.000 0.623 392 A CB -0.469 18.552 19.000 0.035 0.000 0.818 392 A HN 0.216 nan 8.150 nan 0.000 0.443 393 R N -1.166 119.338 120.500 0.007 0.000 2.066 393 R HA -0.082 4.258 4.340 0.000 0.000 0.232 393 R C 2.559 178.860 176.300 0.002 0.000 1.131 393 R CA 1.380 57.488 56.100 0.015 0.000 0.955 393 R CB -0.346 29.961 30.300 0.012 0.000 0.851 393 R HN 0.549 nan 8.270 nan 0.000 0.432 394 R N 1.171 121.658 120.500 -0.022 0.000 2.091 394 R HA -0.139 4.202 4.340 0.000 0.000 0.238 394 R C 2.091 178.374 176.300 -0.029 0.000 1.136 394 R CA 1.605 57.686 56.100 -0.032 0.000 0.959 394 R CB -0.034 30.231 30.300 -0.059 0.000 0.856 394 R HN 0.161 nan 8.270 nan 0.000 0.437 395 R N -0.695 119.783 120.500 -0.036 0.000 2.189 395 R HA -0.044 4.296 4.340 0.000 0.000 0.223 395 R C 1.524 177.827 176.300 0.004 0.000 1.092 395 R CA 1.614 57.699 56.100 -0.025 0.000 0.989 395 R CB 0.075 30.355 30.300 -0.035 0.000 0.876 395 R HN 0.377 nan 8.270 nan 0.000 0.457 396 T N -3.929 110.637 114.554 0.019 0.000 3.134 396 T HA 0.306 4.656 4.350 0.000 0.000 0.260 396 T C 1.098 175.824 174.700 0.044 0.000 1.027 396 T CA 0.251 62.376 62.100 0.041 0.000 0.913 396 T CB 1.216 70.125 68.868 0.068 0.000 1.046 396 T HN 0.316 nan 8.240 nan 0.000 0.553 397 G N 0.102 108.923 108.800 0.033 0.000 2.159 397 G HA2 -0.014 3.946 3.960 0.000 0.000 0.227 397 G HA3 -0.014 3.946 3.960 0.000 0.000 0.227 397 G C 0.421 175.348 174.900 0.044 0.000 0.986 397 G CA -0.303 44.823 45.100 0.044 0.000 0.651 397 G HN 0.976 nan 8.290 nan 0.000 0.523 398 G N -0.451 108.368 108.800 0.032 0.000 2.532 398 G HA2 0.837 4.797 3.960 0.000 0.000 0.291 398 G HA3 0.837 4.797 3.960 0.000 0.000 0.291 398 G C 0.164 175.073 174.900 0.016 0.000 1.349 398 G CA 0.211 45.327 45.100 0.027 0.000 1.038 398 G HN 1.511 nan 8.290 nan 0.000 0.518 399 A N -1.280 121.548 122.820 0.014 0.000 2.317 399 A HA 0.569 4.889 4.320 0.000 0.000 0.327 399 A C 1.149 178.735 177.584 0.004 0.000 1.178 399 A CA -0.506 51.536 52.037 0.009 0.000 0.817 399 A CB 1.657 20.669 19.000 0.018 0.000 1.189 399 A HN 0.681 nan 8.150 nan 0.000 0.489 400 V N 1.223 121.136 119.914 -0.002 0.000 2.332 400 V HA -0.121 3.999 4.120 0.000 0.000 0.248 400 V C 0.827 176.921 176.094 0.000 0.000 1.055 400 V CA 2.463 64.759 62.300 -0.006 0.000 1.038 400 V CB -0.304 31.513 31.823 -0.010 0.000 0.651 400 V HN 0.890 nan 8.190 nan 0.000 0.450 401 D N -1.540 118.864 120.400 0.006 0.000 2.408 401 D HA 0.242 4.882 4.640 0.000 0.000 0.261 401 D C -1.974 174.338 176.300 0.020 0.000 1.190 401 D CA -2.045 51.961 54.000 0.010 0.000 0.910 401 D CB 1.976 42.783 40.800 0.012 0.000 1.097 401 D HN 0.049 nan 8.370 nan 0.000 0.522 402 P HA -0.179 nan 4.420 nan 0.000 0.214 402 P C 1.668 178.996 177.300 0.047 0.000 1.169 402 P CA 0.734 63.844 63.100 0.017 0.000 0.908 402 P CB 0.483 32.176 31.700 -0.012 0.000 0.791 403 V N -0.177 119.757 119.914 0.034 0.000 2.343 403 V HA -0.252 3.869 4.120 0.000 0.000 0.247 403 V C 2.457 178.627 176.094 0.126 0.000 1.051 403 V CA 2.209 64.555 62.300 0.077 0.000 1.036 403 V CB -1.763 30.082 31.823 0.038 0.000 0.654 403 V HN 0.108 nan 8.190 nan 0.000 0.451 404 A N -0.334 122.530 122.820 0.075 0.000 1.902 404 A HA -0.220 4.100 4.320 0.000 0.000 0.217 404 A C 2.395 180.018 177.584 0.065 0.000 1.181 404 A CA 2.493 54.567 52.037 0.061 0.000 0.623 404 A CB -0.886 18.135 19.000 0.035 0.000 0.818 404 A HN 0.504 nan 8.150 nan 0.000 0.443 405 T N -1.712 112.885 114.554 0.071 0.000 2.857 405 T HA -0.117 4.233 4.350 0.000 0.000 0.266 405 T C 1.777 176.533 174.700 0.094 0.000 1.048 405 T CA 1.484 63.622 62.100 0.063 0.000 1.139 405 T CB -0.399 68.500 68.868 0.052 0.000 0.874 405 T HN 0.580 nan 8.240 nan 0.000 0.455 406 Y N 2.370 122.671 120.300 0.000 0.000 2.145 406 Y HA -0.142 4.408 4.550 0.000 0.000 0.286 406 Y C 2.442 178.366 175.900 0.040 0.000 1.145 406 Y CA 1.323 59.428 58.100 0.008 0.000 1.148 406 Y CB -0.177 38.277 38.460 -0.011 0.000 0.981 406 Y HN -0.002 nan 8.280 nan 0.000 0.507 407 R N -0.096 120.427 120.500 0.039 0.000 2.092 407 R HA -0.101 4.239 4.340 0.000 0.000 0.231 407 R C 2.479 178.738 176.300 -0.069 0.000 1.119 407 R CA 1.042 57.110 56.100 -0.054 0.000 0.970 407 R CB -0.615 29.715 30.300 0.050 0.000 0.864 407 R HN 0.448 nan 8.270 nan 0.000 0.440 408 A N 1.140 123.945 122.820 -0.025 0.000 1.969 408 A HA -0.160 4.160 4.320 0.000 0.000 0.218 408 A C 2.201 179.763 177.584 -0.037 0.000 1.169 408 A CA 1.759 53.783 52.037 -0.022 0.000 0.635 408 A CB -0.416 18.582 19.000 -0.003 0.000 0.810 408 A HN 0.425 nan 8.150 nan 0.000 0.445 409 S N -1.423 114.247 115.700 -0.051 0.000 2.453 409 S HA 0.271 4.741 4.470 0.000 0.000 0.231 409 S C 1.588 176.156 174.600 -0.052 0.000 1.005 409 S CA 1.283 59.462 58.200 -0.034 0.000 0.949 409 S CB -0.667 62.530 63.200 -0.005 0.000 0.774 409 S HN 1.966 nan 8.310 nan 0.000 0.510 410 G N 0.276 109.005 108.800 -0.117 0.000 2.153 410 G HA2 -0.385 3.575 3.960 0.000 0.000 0.252 410 G HA3 -0.385 3.575 3.960 0.000 0.000 0.252 410 G C 0.236 175.064 174.900 -0.120 0.000 0.994 410 G CA 0.485 45.516 45.100 -0.116 0.000 0.698 410 G HN 0.615 nan 8.290 nan 0.000 0.521 411 Y N 0.924 121.048 120.300 -0.295 0.000 2.114 411 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 411 Y C 2.808 178.625 175.900 -0.137 0.000 1.165 411 Y CA 2.929 60.906 58.100 -0.204 0.000 1.148 411 Y CB -0.196 38.136 38.460 -0.214 0.000 0.972 411 Y HN 0.341 nan 8.280 nan 0.000 0.504 412 R N 0.881 121.309 120.500 -0.120 0.000 2.083 412 R HA -0.160 4.180 4.340 0.000 0.000 0.237 412 R C 2.252 178.494 176.300 -0.097 0.000 1.137 412 R CA 1.849 57.932 56.100 -0.029 0.000 0.951 412 R CB -1.245 29.092 30.300 0.063 0.000 0.851 412 R HN 0.425 nan 8.270 nan 0.000 0.434 413 A N 0.655 123.414 122.820 -0.102 0.000 1.969 413 A HA -0.131 4.190 4.320 0.000 0.000 0.218 413 A C 2.250 179.767 177.584 -0.111 0.000 1.169 413 A CA 1.465 53.453 52.037 -0.081 0.000 0.635 413 A CB -0.616 18.346 19.000 -0.063 0.000 0.810 413 A HN 0.432 nan 8.150 nan 0.000 0.445 414 R N 0.352 120.749 120.500 -0.172 0.000 2.070 414 R HA -0.122 4.218 4.340 0.000 0.000 0.233 414 R C 2.000 178.169 176.300 -0.218 0.000 1.137 414 R CA 2.281 58.266 56.100 -0.191 0.000 0.945 414 R CB -0.597 29.561 30.300 -0.236 0.000 0.845 414 R HN 0.479 nan 8.270 nan 0.000 0.430 415 V N -1.398 118.313 119.914 -0.338 0.000 2.809 415 V HA 0.059 4.180 4.120 0.000 0.000 0.256 415 V C 2.364 178.390 176.094 -0.113 0.000 1.080 415 V CA 1.408 63.560 62.300 -0.246 0.000 1.102 415 V CB -0.902 30.740 31.823 -0.302 0.000 0.705 415 V HN 0.381 nan 8.190 nan 0.000 0.475 416 A N 0.888 123.652 122.820 -0.094 0.000 1.933 416 A HA 0.116 4.436 4.320 0.000 0.000 0.218 416 A C 2.415 179.978 177.584 -0.036 0.000 1.175 416 A CA 2.051 54.063 52.037 -0.042 0.000 0.628 416 A CB -0.855 18.127 19.000 -0.029 0.000 0.814 416 A HN 0.910 nan 8.150 nan 0.000 0.444 417 A N -0.284 122.506 122.820 -0.051 0.000 2.067 417 A HA -0.024 4.297 4.320 0.000 0.000 0.217 417 A C 1.795 179.360 177.584 -0.030 0.000 1.156 417 A CA 1.286 53.301 52.037 -0.036 0.000 0.683 417 A CB -0.289 18.686 19.000 -0.041 0.000 0.808 417 A HN 0.648 nan 8.150 nan 0.000 0.455 418 E N -0.500 119.676 120.200 -0.040 0.000 2.276 418 E HA 0.037 4.387 4.350 0.000 0.000 0.193 418 E C 0.146 176.740 176.600 -0.009 0.000 0.983 418 E CA 0.152 56.536 56.400 -0.026 0.000 0.861 418 E CB 0.173 29.851 29.700 -0.036 0.000 0.817 418 E HN 0.442 nan 8.360 nan 0.000 0.485 419 R N 1.846 122.341 120.500 -0.009 0.000 2.387 419 R HA 0.337 4.677 4.340 0.000 0.000 0.314 419 R C -2.642 173.664 176.300 0.010 0.000 0.958 419 R CA -1.992 54.113 56.100 0.008 0.000 0.846 419 R CB 1.194 31.503 30.300 0.015 0.000 1.147 419 R HN -0.110 nan 8.270 nan 0.000 0.447 420 P HA 0.146 nan 4.420 nan 0.000 0.281 420 P C -0.837 176.474 177.300 0.018 0.000 1.252 420 P CA -0.216 62.892 63.100 0.014 0.000 0.778 420 P CB 1.361 33.070 31.700 0.015 0.000 0.895 421 A N 2.470 125.301 122.820 0.019 0.000 2.272 421 A HA 0.294 4.614 4.320 0.000 0.000 0.275 421 A C 1.604 179.201 177.584 0.021 0.000 1.096 421 A CA -0.033 52.017 52.037 0.023 0.000 0.822 421 A CB -0.070 18.946 19.000 0.027 0.000 1.088 421 A HN 0.469 nan 8.150 nan 0.000 0.495 422 S N -1.246 114.467 115.700 0.022 0.000 2.399 422 S HA 0.013 4.484 4.470 0.000 0.000 0.231 422 S C 0.513 175.124 174.600 0.020 0.000 1.022 422 S CA 1.375 59.586 58.200 0.019 0.000 0.983 422 S CB -0.237 62.973 63.200 0.016 0.000 0.803 422 S HN 0.548 nan 8.310 nan 0.000 0.480 423 V N 0.126 120.054 119.914 0.024 0.000 2.888 423 V HA 0.666 4.787 4.120 0.000 0.000 0.309 423 V C 0.200 176.308 176.094 0.024 0.000 1.114 423 V CA -1.287 61.027 62.300 0.023 0.000 0.940 423 V CB 1.532 33.371 31.823 0.027 0.000 1.021 423 V HN 0.331 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 4.320 4.320 0.000 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 0.016 0.000 0.831 424 A HN 0.000 nan 8.150 nan 0.000 0.486