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 3itv_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 HMIDQKHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA RVAAERPASV 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 0.000 175.825 175.800 0.041 0.000 0.967 4 F CA 0.000 58.011 58.000 0.019 0.000 1.383 4 F CB 0.000 39.007 39.000 0.012 0.000 1.145 5 R N 1.023 121.630 120.500 0.178 0.000 2.092 5 R HA 0.087 4.422 4.340 -0.008 0.000 0.231 5 R C 0.143 176.564 176.300 0.202 0.000 1.119 5 R CA 1.099 57.307 56.100 0.181 0.000 0.970 5 R CB -0.188 30.154 30.300 0.069 0.000 0.864 5 R HN 0.427 nan 8.270 nan 0.000 0.440 6 I N 0.543 121.209 120.570 0.160 0.000 2.378 6 I HA 0.257 4.422 4.170 -0.008 0.000 0.291 6 I C 0.020 176.201 176.117 0.107 0.000 0.992 6 I CA -1.109 60.264 61.300 0.122 0.000 1.154 6 I CB 1.544 39.587 38.000 0.071 0.000 1.315 6 I HN -0.048 nan 8.210 nan 0.000 0.448 7 A N 5.748 128.604 122.820 0.059 0.000 2.567 7 A HA 0.057 4.372 4.320 -0.008 0.000 0.240 7 A C 1.191 178.723 177.584 -0.087 0.000 1.053 7 A CA 0.137 52.165 52.037 -0.015 0.000 0.755 7 A CB 0.040 19.032 19.000 -0.013 0.000 0.978 7 A HN 0.864 nan 8.150 nan 0.000 0.507 8 Q N 1.079 120.741 119.800 -0.230 0.000 2.170 8 Q HA -0.202 4.133 4.340 -0.008 0.000 0.203 8 Q C 1.334 177.247 176.000 -0.145 0.000 0.976 8 Q CA 1.571 57.217 55.803 -0.262 0.000 0.858 8 Q CB -0.122 28.338 28.738 -0.463 0.000 0.907 8 Q HN 1.005 nan 8.270 nan 0.000 0.433 9 D N 0.148 120.478 120.400 -0.117 0.000 2.219 9 D HA -0.121 4.514 4.640 -0.008 0.000 0.205 9 D C 1.793 178.062 176.300 -0.052 0.000 0.970 9 D CA 0.933 54.888 54.000 -0.076 0.000 0.851 9 D CB -0.203 40.560 40.800 -0.062 0.000 0.943 9 D HN 0.111 nan 8.370 nan 0.000 0.488 10 V N 0.895 120.782 119.914 -0.044 0.000 2.379 10 V HA -0.182 3.933 4.120 -0.008 0.000 0.245 10 V C 2.945 179.027 176.094 -0.021 0.000 1.044 10 V CA 0.992 63.277 62.300 -0.025 0.000 1.036 10 V CB -0.198 31.617 31.823 -0.012 0.000 0.664 10 V HN 0.096 nan 8.190 nan 0.000 0.453 11 V N 0.504 120.402 119.914 -0.026 0.000 2.295 11 V HA -0.259 3.856 4.120 -0.008 0.000 0.246 11 V C 2.726 178.805 176.094 -0.024 0.000 1.049 11 V CA 2.082 64.372 62.300 -0.017 0.000 1.024 11 V CB -1.165 30.648 31.823 -0.017 0.000 0.648 11 V HN 0.549 nan 8.190 nan 0.000 0.447 12 A N 0.049 122.845 122.820 -0.039 0.000 1.877 12 A HA -0.265 4.050 4.320 -0.008 0.000 0.216 12 A C 2.421 179.988 177.584 -0.028 0.000 1.186 12 A CA 2.133 54.148 52.037 -0.037 0.000 0.620 12 A CB -0.597 18.374 19.000 -0.048 0.000 0.822 12 A HN 0.485 nan 8.150 nan 0.000 0.443 13 R N -0.492 119.992 120.500 -0.027 0.000 2.073 13 R HA -0.148 4.187 4.340 -0.008 0.000 0.234 13 R C 1.628 177.919 176.300 -0.016 0.000 1.134 13 R CA 1.675 57.762 56.100 -0.021 0.000 0.952 13 R CB -0.187 30.101 30.300 -0.021 0.000 0.850 13 R HN 0.419 nan 8.270 nan 0.000 0.433 14 E N 0.090 120.282 120.200 -0.013 0.000 2.347 14 E HA -0.095 4.250 4.350 -0.008 0.000 0.196 14 E C 1.211 177.807 176.600 -0.008 0.000 1.008 14 E CA 0.738 57.134 56.400 -0.007 0.000 0.852 14 E CB -0.162 29.538 29.700 -0.000 0.000 0.783 14 E HN 0.539 nan 8.360 nan 0.000 0.505 15 N N 0.540 119.232 118.700 -0.013 0.000 2.251 15 N HA -0.091 4.644 4.740 -0.008 0.000 0.181 15 N C 1.142 176.641 175.510 -0.018 0.000 1.019 15 N CA 0.524 53.565 53.050 -0.016 0.000 0.862 15 N CB 0.204 38.679 38.487 -0.020 0.000 0.992 15 N HN 0.008 nan 8.380 nan 0.000 0.429 16 D N 1.274 121.663 120.400 -0.018 0.000 2.149 16 D HA -0.168 4.466 4.640 -0.008 0.000 0.198 16 D C 1.820 178.111 176.300 -0.014 0.000 0.990 16 D CA 1.009 54.998 54.000 -0.018 0.000 0.839 16 D CB -0.181 40.608 40.800 -0.018 0.000 0.948 16 D HN 0.450 nan 8.370 nan 0.000 0.460 17 R N 0.447 120.940 120.500 -0.012 0.000 2.316 17 R HA 0.086 4.421 4.340 -0.008 0.000 0.202 17 R C 1.356 177.651 176.300 -0.008 0.000 1.029 17 R CA 0.764 56.858 56.100 -0.010 0.000 1.018 17 R CB 0.057 30.352 30.300 -0.008 0.000 0.888 17 R HN 0.058 nan 8.270 nan 0.000 0.471 18 R N -0.457 120.037 120.500 -0.009 0.000 2.509 18 R HA 0.304 4.639 4.340 -0.008 0.000 0.297 18 R C 1.430 177.724 176.300 -0.011 0.000 0.951 18 R CA 0.400 56.495 56.100 -0.008 0.000 1.103 18 R CB 0.924 31.220 30.300 -0.007 0.000 1.283 18 R HN 0.208 nan 8.270 nan 0.000 0.534 19 A N 0.789 123.600 122.820 -0.014 0.000 1.898 19 A HA -0.156 4.159 4.320 -0.008 0.000 0.216 19 A C 2.099 179.675 177.584 -0.013 0.000 1.181 19 A CA 1.858 53.884 52.037 -0.019 0.000 0.620 19 A CB -0.411 18.575 19.000 -0.022 0.000 0.819 19 A HN 0.229 nan 8.150 nan 0.000 0.442 20 S N -0.409 115.285 115.700 -0.009 0.000 2.356 20 S HA -0.073 4.392 4.470 -0.008 0.000 0.223 20 S C 2.193 176.794 174.600 0.001 0.000 1.032 20 S CA 1.663 59.861 58.200 -0.004 0.000 1.005 20 S CB -0.471 62.726 63.200 -0.005 0.000 0.867 20 S HN 0.806 nan 8.310 nan 0.000 0.449 21 A N 1.226 124.046 122.820 0.000 0.000 1.898 21 A HA 0.014 4.329 4.320 -0.008 0.000 0.216 21 A C 2.138 179.729 177.584 0.013 0.000 1.181 21 A CA 1.609 53.648 52.037 0.004 0.000 0.620 21 A CB -0.860 18.140 19.000 -0.000 0.000 0.819 21 A HN 0.567 nan 8.150 nan 0.000 0.442 22 L N 0.260 121.489 121.223 0.011 0.000 2.046 22 L HA -0.142 4.193 4.340 -0.008 0.000 0.208 22 L C 2.283 179.183 176.870 0.050 0.000 1.077 22 L CA 2.718 57.572 54.840 0.024 0.000 0.747 22 L CB -0.633 41.425 42.059 -0.003 0.000 0.896 22 L HN 0.490 nan 8.230 nan 0.000 0.432 23 K N -0.792 119.624 120.400 0.027 0.000 2.032 23 K HA -0.214 4.101 4.320 -0.008 0.000 0.209 23 K C 1.912 178.554 176.600 0.070 0.000 1.048 23 K CA 1.714 58.027 56.287 0.044 0.000 0.927 23 K CB -0.129 32.380 32.500 0.016 0.000 0.712 23 K HN 0.347 nan 8.250 nan 0.000 0.441 24 E N 1.226 121.450 120.200 0.041 0.000 2.051 24 E HA -0.183 4.162 4.350 -0.008 0.000 0.192 24 E C 1.849 178.470 176.600 0.035 0.000 0.991 24 E CA 1.257 57.676 56.400 0.031 0.000 0.799 24 E CB -0.321 29.386 29.700 0.013 0.000 0.748 24 E HN 0.452 nan 8.360 nan 0.000 0.449 25 D N -0.259 120.166 120.400 0.042 0.000 2.144 25 D HA -0.140 4.495 4.640 -0.008 0.000 0.200 25 D C 1.921 178.251 176.300 0.050 0.000 0.978 25 D CA 0.708 54.727 54.000 0.031 0.000 0.833 25 D CB -0.381 40.435 40.800 0.027 0.000 0.961 25 D HN 0.212 nan 8.370 nan 0.000 0.470 26 Y N 1.913 122.196 120.300 -0.028 0.000 2.200 26 Y HA -0.127 4.418 4.550 -0.008 0.000 0.290 26 Y C 2.090 177.975 175.900 -0.026 0.000 1.137 26 Y CA 1.482 59.565 58.100 -0.028 0.000 1.163 26 Y CB 0.138 38.584 38.460 -0.023 0.000 0.988 26 Y HN -0.041 nan 8.280 nan 0.000 0.518 27 E N -0.322 119.940 120.200 0.103 0.000 2.106 27 E HA -0.166 4.179 4.350 -0.008 0.000 0.192 27 E C 2.323 178.894 176.600 -0.048 0.000 0.984 27 E CA 0.829 57.245 56.400 0.027 0.000 0.806 27 E CB -0.256 29.477 29.700 0.056 0.000 0.750 27 E HN 0.546 nan 8.360 nan 0.000 0.458 28 A N 1.399 124.194 122.820 -0.042 0.000 1.898 28 A HA -0.140 4.175 4.320 -0.008 0.000 0.216 28 A C 2.170 179.697 177.584 -0.095 0.000 1.181 28 A CA 0.900 52.903 52.037 -0.056 0.000 0.620 28 A CB -0.456 18.520 19.000 -0.040 0.000 0.819 28 A HN 0.215 nan 8.150 nan 0.000 0.442 29 L N 0.225 121.368 121.223 -0.134 0.000 2.093 29 L HA 0.024 4.359 4.340 -0.008 0.000 0.208 29 L C 2.315 179.056 176.870 -0.216 0.000 1.085 29 L CA 2.131 56.867 54.840 -0.174 0.000 0.755 29 L CB -1.039 40.896 42.059 -0.206 0.000 0.904 29 L HN 0.291 nan 8.230 nan 0.000 0.435 30 G N -1.003 107.629 108.800 -0.279 0.000 2.418 30 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.217 30 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.217 30 G C 1.581 176.398 174.900 -0.139 0.000 1.158 30 G CA 0.770 45.718 45.100 -0.254 0.000 0.771 30 G HN 0.613 nan 8.290 nan 0.000 0.545 31 A N 1.017 123.774 122.820 -0.104 0.000 1.898 31 A HA -0.081 4.234 4.320 -0.008 0.000 0.216 31 A C 2.209 179.752 177.584 -0.068 0.000 1.181 31 A CA 1.804 53.800 52.037 -0.069 0.000 0.620 31 A CB -0.579 18.390 19.000 -0.052 0.000 0.819 31 A HN 0.439 nan 8.150 nan 0.000 0.442 32 N N 0.434 119.087 118.700 -0.079 0.000 2.084 32 N HA -0.125 4.610 4.740 -0.008 0.000 0.190 32 N C 1.759 177.226 175.510 -0.072 0.000 1.030 32 N CA 1.634 54.641 53.050 -0.071 0.000 0.849 32 N CB -0.257 38.183 38.487 -0.078 0.000 1.012 32 N HN 0.497 nan 8.380 nan 0.000 0.423 33 L N 0.748 121.917 121.223 -0.091 0.000 2.093 33 L HA -0.083 4.252 4.340 -0.008 0.000 0.208 33 L C 2.724 179.555 176.870 -0.065 0.000 1.085 33 L CA 1.066 55.855 54.840 -0.084 0.000 0.755 33 L CB -0.517 41.476 42.059 -0.109 0.000 0.904 33 L HN 0.186 nan 8.230 nan 0.000 0.435 34 A N 0.224 123.005 122.820 -0.065 0.000 1.902 34 A HA -0.203 4.112 4.320 -0.008 0.000 0.217 34 A C 2.342 179.904 177.584 -0.037 0.000 1.181 34 A CA 1.381 53.389 52.037 -0.048 0.000 0.623 34 A CB -0.459 18.514 19.000 -0.045 0.000 0.818 34 A HN 0.329 nan 8.150 nan 0.000 0.443 35 R N -0.866 119.611 120.500 -0.038 0.000 2.189 35 R HA -0.023 4.312 4.340 -0.008 0.000 0.223 35 R C 1.538 177.822 176.300 -0.026 0.000 1.092 35 R CA 1.139 57.221 56.100 -0.030 0.000 0.989 35 R CB -0.139 30.143 30.300 -0.031 0.000 0.876 35 R HN 0.452 nan 8.270 nan 0.000 0.457 36 R N -0.583 119.898 120.500 -0.031 0.000 2.359 36 R HA 0.123 4.458 4.340 -0.008 0.000 0.231 36 R C 0.725 177.012 176.300 -0.021 0.000 0.913 36 R CA 0.461 56.546 56.100 -0.024 0.000 1.075 36 R CB 0.874 31.157 30.300 -0.029 0.000 1.087 36 R HN 0.283 nan 8.270 nan 0.000 0.515 37 G N 0.689 109.475 108.800 -0.024 0.000 2.147 37 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.244 37 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.244 37 G C -0.079 174.807 174.900 -0.025 0.000 1.005 37 G CA 0.077 45.164 45.100 -0.021 0.000 0.713 37 G HN 0.153 nan 8.290 nan 0.000 0.515 38 V N 0.412 120.305 119.914 -0.034 0.000 2.555 38 V HA 0.561 4.676 4.120 -0.008 0.000 0.302 38 V C -0.326 175.740 176.094 -0.047 0.000 1.038 38 V CA -0.794 61.483 62.300 -0.039 0.000 0.887 38 V CB 2.001 33.796 31.823 -0.048 0.000 0.991 38 V HN 0.307 nan 8.190 nan 0.000 0.434 39 D N 3.334 123.710 120.400 -0.039 0.000 2.380 39 D HA 0.208 4.843 4.640 -0.008 0.000 0.230 39 D C 0.951 177.223 176.300 -0.046 0.000 1.154 39 D CA -0.158 53.821 54.000 -0.036 0.000 0.859 39 D CB 1.202 41.993 40.800 -0.016 0.000 1.045 39 D HN 0.531 nan 8.370 nan 0.000 0.495 40 I N 3.404 123.927 120.570 -0.079 0.000 2.248 40 I HA -0.242 3.923 4.170 -0.008 0.000 0.248 40 I C 1.524 177.632 176.117 -0.015 0.000 1.107 40 I CA 1.188 62.421 61.300 -0.112 0.000 1.373 40 I CB 0.352 38.182 38.000 -0.283 0.000 1.055 40 I HN 0.390 nan 8.210 nan 0.000 0.418 41 E N 0.949 121.168 120.200 0.032 0.000 2.110 41 E HA -0.205 4.140 4.350 -0.008 0.000 0.193 41 E C 2.216 178.845 176.600 0.048 0.000 0.988 41 E CA 1.310 57.760 56.400 0.083 0.000 0.804 41 E CB -0.331 29.413 29.700 0.074 0.000 0.745 41 E HN 0.654 nan 8.360 nan 0.000 0.458 42 A N 0.914 123.746 122.820 0.019 0.000 1.930 42 A HA -0.115 4.200 4.320 -0.008 0.000 0.217 42 A C 2.576 180.161 177.584 0.001 0.000 1.175 42 A CA 1.261 53.304 52.037 0.011 0.000 0.627 42 A CB -0.464 18.535 19.000 -0.001 0.000 0.815 42 A HN 0.135 nan 8.150 nan 0.000 0.443 43 V N -0.515 119.389 119.914 -0.017 0.000 2.379 43 V HA -0.183 3.932 4.120 -0.008 0.000 0.245 43 V C 2.673 178.762 176.094 -0.009 0.000 1.044 43 V CA 2.331 64.604 62.300 -0.045 0.000 1.036 43 V CB -1.299 30.480 31.823 -0.075 0.000 0.664 43 V HN 0.566 nan 8.190 nan 0.000 0.453 44 T N 0.677 115.254 114.554 0.038 0.000 2.788 44 T HA -0.162 4.183 4.350 -0.008 0.000 0.268 44 T C 2.071 176.804 174.700 0.055 0.000 1.044 44 T CA 1.594 63.736 62.100 0.071 0.000 1.139 44 T CB -0.408 68.541 68.868 0.135 0.000 0.867 44 T HN 0.565 nan 8.240 nan 0.000 0.454 45 A N 1.681 124.530 122.820 0.050 0.000 1.933 45 A HA -0.116 4.199 4.320 -0.008 0.000 0.218 45 A C 2.325 179.944 177.584 0.059 0.000 1.175 45 A CA 1.213 53.280 52.037 0.049 0.000 0.628 45 A CB -0.233 18.794 19.000 0.045 0.000 0.814 45 A HN 0.233 nan 8.150 nan 0.000 0.444 46 K N -0.394 120.046 120.400 0.067 0.000 2.076 46 K HA 0.026 4.341 4.320 -0.008 0.000 0.204 46 K C 2.002 178.731 176.600 0.215 0.000 1.051 46 K CA 1.142 57.509 56.287 0.133 0.000 0.949 46 K CB -0.837 31.723 32.500 0.099 0.000 0.726 46 K HN 0.334 nan 8.250 nan 0.000 0.443 47 V N 2.736 122.739 119.914 0.148 0.000 2.332 47 V HA -0.251 3.864 4.120 -0.008 0.000 0.248 47 V C 2.346 178.480 176.094 0.066 0.000 1.055 47 V CA 2.257 64.653 62.300 0.160 0.000 1.038 47 V CB -0.711 31.147 31.823 0.058 0.000 0.651 47 V HN 0.509 nan 8.190 nan 0.000 0.450 48 E N -0.141 120.078 120.200 0.031 0.000 2.409 48 E HA -0.187 4.158 4.350 -0.008 0.000 0.198 48 E C 1.570 178.084 176.600 -0.143 0.000 1.024 48 E CA 0.799 57.199 56.400 -0.000 0.000 0.861 48 E CB -0.099 29.627 29.700 0.042 0.000 0.788 48 E HN 0.371 nan 8.360 nan 0.000 0.521 49 K N 0.312 120.582 120.400 -0.218 0.000 2.358 49 K HA 0.143 4.458 4.320 -0.008 0.000 0.197 49 K C -0.582 175.471 176.600 -0.913 0.000 1.025 49 K CA -0.230 55.758 56.287 -0.499 0.000 1.104 49 K CB 0.064 32.480 32.500 -0.139 0.000 0.855 49 K HN 0.136 nan 8.250 nan 0.000 0.531 50 F N 1.547 121.014 119.950 -0.804 0.000 2.404 50 F HA 0.315 4.837 4.527 -0.009 0.000 0.358 50 F C -0.660 174.703 175.800 -0.729 0.000 1.120 50 F CA -0.943 56.612 58.000 -0.741 0.000 1.144 50 F CB 0.272 38.862 39.000 -0.682 0.000 1.133 50 F HN -0.220 nan 8.300 nan 0.000 0.495 51 F N 5.150 124.672 119.950 -0.713 0.000 2.546 51 F HA 0.688 5.210 4.527 -0.009 0.000 0.320 51 F C -0.564 174.941 175.800 -0.491 0.000 1.076 51 F CA -1.406 56.347 58.000 -0.411 0.000 0.928 51 F CB 1.657 40.524 39.000 -0.221 0.000 1.189 51 F HN 0.200 nan 8.300 nan 0.000 0.465 52 V N 1.910 121.835 119.914 0.019 0.000 2.686 52 V HA 0.854 4.969 4.120 -0.008 0.000 0.306 52 V C -0.765 175.380 176.094 0.085 0.000 1.065 52 V CA -0.780 61.572 62.300 0.086 0.000 0.894 52 V CB 1.566 33.497 31.823 0.179 0.000 1.004 52 V HN 1.040 nan 8.190 nan 0.000 0.424 53 A N 5.636 128.508 122.820 0.088 0.000 2.388 53 A HA 0.670 4.985 4.320 -0.008 0.000 0.257 53 A C -0.064 177.516 177.584 -0.005 0.000 1.095 53 A CA 0.148 52.202 52.037 0.029 0.000 0.791 53 A CB 0.797 19.822 19.000 0.042 0.000 1.029 53 A HN 1.828 nan 8.150 nan 0.000 0.489 54 V N 0.515 120.394 119.914 -0.058 0.000 2.472 54 V HA 0.665 4.780 4.120 -0.008 0.000 0.290 54 V C -2.526 173.436 176.094 -0.221 0.000 1.037 54 V CA -2.395 59.835 62.300 -0.117 0.000 0.908 54 V CB 1.345 33.107 31.823 -0.101 0.000 0.985 54 V HN 0.775 nan 8.190 nan 0.000 0.454 55 P HA 0.202 nan 4.420 nan 0.000 0.281 55 P C 0.846 177.802 177.300 -0.573 0.000 1.252 55 P CA -0.023 62.510 63.100 -0.946 0.000 0.778 55 P CB 1.757 32.403 31.700 -1.756 0.000 0.895 56 S N 2.786 118.355 115.700 -0.219 0.000 2.399 56 S HA -0.175 4.290 4.470 -0.008 0.000 0.231 56 S C 1.419 176.122 174.600 0.171 0.000 1.022 56 S CA 0.691 58.952 58.200 0.101 0.000 0.983 56 S CB -1.382 62.012 63.200 0.322 0.000 0.803 56 S HN 0.709 nan 8.310 nan 0.000 0.480 57 W N 1.582 123.022 121.300 0.235 0.000 3.292 57 W HA 0.625 5.280 4.660 -0.008 0.000 0.263 57 W C 1.498 178.090 176.519 0.122 0.000 1.318 57 W CA -0.369 57.085 57.345 0.181 0.000 1.663 57 W CB -0.547 29.111 29.460 0.331 0.000 1.114 57 W HN 0.199 nan 8.180 nan 0.000 0.706 58 G N 0.961 109.646 108.800 -0.191 0.000 2.833 58 G HA2 -0.017 3.938 3.960 -0.008 0.000 0.210 58 G HA3 -0.017 3.938 3.960 -0.008 0.000 0.210 58 G C 1.120 176.088 174.900 0.113 0.000 1.139 58 G CA 0.673 45.746 45.100 -0.046 0.000 0.771 58 G HN 0.361 nan 8.290 nan 0.000 0.535 59 V N -1.193 118.746 119.914 0.042 0.000 3.461 59 V HA 0.396 4.511 4.120 -0.008 0.000 0.267 59 V C 1.251 177.392 176.094 0.079 0.000 1.186 59 V CA 0.238 62.561 62.300 0.039 0.000 1.154 59 V CB -0.613 31.228 31.823 0.030 0.000 0.802 59 V HN 0.196 nan 8.190 nan 0.000 0.474 60 G N -0.054 108.806 108.800 0.100 0.000 2.462 60 G HA2 0.498 4.453 3.960 -0.008 0.000 0.319 60 G HA3 0.498 4.453 3.960 -0.008 0.000 0.319 60 G C -0.382 174.586 174.900 0.114 0.000 1.171 60 G CA -0.381 44.772 45.100 0.090 0.000 0.920 60 G HN 0.184 nan 8.290 nan 0.000 0.499 61 T N 0.457 115.070 114.554 0.099 0.000 2.901 61 T HA 0.477 4.822 4.350 -0.008 0.000 0.301 61 T C 0.969 175.723 174.700 0.089 0.000 1.012 61 T CA 0.441 62.611 62.100 0.117 0.000 1.135 61 T CB 1.186 70.122 68.868 0.113 0.000 0.936 61 T HN 0.709 nan 8.240 nan 0.000 0.539 62 G N 0.967 109.827 108.800 0.099 0.000 2.537 62 G HA2 0.736 4.691 3.960 -0.008 0.000 0.297 62 G HA3 0.736 4.691 3.960 -0.008 0.000 0.297 62 G C -0.069 174.871 174.900 0.067 0.000 1.310 62 G CA -0.372 44.766 45.100 0.064 0.000 1.027 62 G HN 0.983 nan 8.290 nan 0.000 0.505 63 G N -2.059 106.770 108.800 0.049 0.000 2.663 63 G HA2 0.703 4.658 3.960 -0.008 0.000 0.299 63 G HA3 0.703 4.658 3.960 -0.008 0.000 0.299 63 G C -0.494 174.442 174.900 0.061 0.000 1.372 63 G CA 0.390 45.522 45.100 0.053 0.000 0.781 63 G HN 1.156 nan 8.290 nan 0.000 0.491 64 T N -3.009 111.590 114.554 0.075 0.000 2.807 64 T HA 0.459 4.804 4.350 -0.008 0.000 0.277 64 T C 1.399 176.103 174.700 0.006 0.000 1.006 64 T CA -0.192 61.959 62.100 0.085 0.000 1.006 64 T CB 1.716 70.705 68.868 0.203 0.000 1.274 64 T HN 0.805 nan 8.240 nan 0.000 0.569 65 R N -0.566 119.876 120.500 -0.098 0.000 2.285 65 R HA 0.089 4.424 4.340 -0.008 0.000 0.213 65 R C 1.107 177.212 176.300 -0.324 0.000 1.068 65 R CA 1.084 57.042 56.100 -0.236 0.000 1.004 65 R CB -0.716 29.378 30.300 -0.344 0.000 0.873 65 R HN 0.502 nan 8.270 nan 0.000 0.467 66 F N 0.985 120.944 119.950 0.014 0.000 2.317 66 F HA 0.365 4.887 4.527 -0.008 0.000 0.293 66 F C 1.164 176.936 175.800 -0.048 0.000 1.085 66 F CA 0.640 58.643 58.000 0.005 0.000 1.390 66 F CB 0.280 39.302 39.000 0.037 0.000 1.077 66 F HN 0.223 nan 8.300 nan 0.000 0.517 67 A N -0.500 122.359 122.820 0.065 0.000 2.522 67 A HA 0.630 4.945 4.320 -0.008 0.000 0.291 67 A C -1.232 176.177 177.584 -0.291 0.000 1.039 67 A CA -0.867 51.050 52.037 -0.200 0.000 0.643 67 A CB 0.944 19.697 19.000 -0.413 0.000 1.310 67 A HN 0.052 nan 8.150 nan 0.000 0.436 68 R N 0.275 120.497 120.500 -0.463 0.000 2.532 68 R HA 0.676 5.011 4.340 -0.008 0.000 0.297 68 R C -2.132 173.901 176.300 -0.445 0.000 0.984 68 R CA -0.462 55.460 56.100 -0.296 0.000 0.884 68 R CB 0.831 31.051 30.300 -0.133 0.000 1.182 68 R HN 0.561 nan 8.270 nan 0.000 0.442 69 F N 5.931 125.911 119.950 0.050 0.000 2.310 69 F HA 0.346 4.868 4.527 -0.008 0.000 0.365 69 F C -1.585 174.242 175.800 0.045 0.000 1.080 69 F CA -2.078 55.950 58.000 0.046 0.000 1.187 69 F CB 1.078 40.106 39.000 0.047 0.000 1.465 69 F HN 0.306 nan 8.300 nan 0.000 0.496 70 P HA 0.186 nan 4.420 nan 0.000 0.269 70 P C 0.317 177.689 177.300 0.120 0.000 1.209 70 P CA 0.052 63.218 63.100 0.111 0.000 0.776 70 P CB 1.429 33.169 31.700 0.066 0.000 0.876 71 G N 1.179 110.040 108.800 0.103 0.000 2.583 71 G HA2 0.533 4.487 3.960 -0.008 0.000 0.280 71 G HA3 0.533 4.487 3.960 -0.008 0.000 0.280 71 G C -0.264 174.680 174.900 0.074 0.000 1.376 71 G CA -0.385 44.771 45.100 0.092 0.000 1.043 71 G HN 0.672 nan 8.290 nan 0.000 0.538 72 T N -3.651 110.943 114.554 0.066 0.000 2.899 72 T HA 0.462 4.807 4.350 -0.008 0.000 0.284 72 T C 1.191 175.920 174.700 0.049 0.000 1.004 72 T CA 0.693 62.822 62.100 0.049 0.000 1.043 72 T CB 1.098 69.987 68.868 0.036 0.000 1.013 72 T HN 2.164 nan 8.240 nan 0.000 0.518 73 G N 1.253 110.071 108.800 0.031 0.000 2.305 73 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.287 73 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.287 73 G C -0.058 174.872 174.900 0.051 0.000 1.036 73 G CA -0.126 44.988 45.100 0.024 0.000 0.887 73 G HN 0.883 nan 8.290 nan 0.000 0.505 74 E N 0.948 121.180 120.200 0.053 0.000 2.417 74 E HA 0.156 4.501 4.350 -0.008 0.000 0.261 74 E C -1.715 174.922 176.600 0.062 0.000 1.000 74 E CA -1.243 55.194 56.400 0.061 0.000 0.919 74 E CB 0.848 30.578 29.700 0.050 0.000 0.955 74 E HN 0.371 nan 8.360 nan 0.000 0.455 75 P HA 0.120 nan 4.420 nan 0.000 0.276 75 P C -0.417 176.924 177.300 0.069 0.000 1.235 75 P CA -0.219 62.932 63.100 0.085 0.000 0.772 75 P CB 0.679 32.442 31.700 0.105 0.000 0.871 76 R N 2.538 123.081 120.500 0.072 0.000 2.320 76 R HA 0.622 4.957 4.340 -0.008 0.000 0.319 76 R C 0.642 176.986 176.300 0.073 0.000 0.969 76 R CA -0.256 55.878 56.100 0.058 0.000 0.857 76 R CB 0.795 31.126 30.300 0.052 0.000 1.160 76 R HN 0.913 nan 8.270 nan 0.000 0.491 77 G N 1.666 110.500 108.800 0.058 0.000 2.662 77 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.686 77 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.686 77 G C 0.452 175.376 174.900 0.040 0.000 1.271 77 G CA -0.383 44.744 45.100 0.044 0.000 0.816 77 G HN 0.467 nan 8.290 nan 0.000 0.608 78 I N 0.323 120.863 120.570 -0.050 0.000 2.361 78 I HA 0.051 4.216 4.170 -0.008 0.000 0.251 78 I C 2.423 178.537 176.117 -0.005 0.000 1.133 78 I CA 1.734 63.003 61.300 -0.052 0.000 1.413 78 I CB -0.474 37.437 38.000 -0.148 0.000 1.073 78 I HN 0.513 nan 8.210 nan 0.000 0.424 79 F N 0.831 120.850 119.950 0.115 0.000 2.102 79 F HA -0.178 4.344 4.527 -0.008 0.000 0.298 79 F C 2.414 178.273 175.800 0.098 0.000 1.105 79 F CA 1.481 59.543 58.000 0.102 0.000 1.239 79 F CB -1.286 37.763 39.000 0.082 0.000 0.991 79 F HN 0.119 nan 8.300 nan 0.000 0.474 80 D N 0.247 120.809 120.400 0.270 0.000 2.144 80 D HA -0.134 4.501 4.640 -0.008 0.000 0.199 80 D C 2.140 178.544 176.300 0.172 0.000 0.984 80 D CA 1.133 55.248 54.000 0.192 0.000 0.834 80 D CB -0.298 40.589 40.800 0.146 0.000 0.955 80 D HN 0.267 nan 8.370 nan 0.000 0.465 81 K N 0.215 120.707 120.400 0.154 0.000 2.057 81 K HA -0.036 4.279 4.320 -0.008 0.000 0.207 81 K C 2.314 178.992 176.600 0.130 0.000 1.049 81 K CA 0.532 56.899 56.287 0.134 0.000 0.931 81 K CB -0.090 32.489 32.500 0.131 0.000 0.714 81 K HN 0.133 nan 8.250 nan 0.000 0.440 82 L N 1.069 122.387 121.223 0.158 0.000 2.083 82 L HA -0.210 4.125 4.340 -0.008 0.000 0.209 82 L C 1.839 178.777 176.870 0.113 0.000 1.083 82 L CA 1.017 55.941 54.840 0.140 0.000 0.752 82 L CB -0.419 41.760 42.059 0.199 0.000 0.899 82 L HN 0.183 nan 8.230 nan 0.000 0.433 83 D N 0.106 120.598 120.400 0.153 0.000 2.123 83 D HA -0.186 4.449 4.640 -0.008 0.000 0.196 83 D C 1.747 178.140 176.300 0.155 0.000 0.992 83 D CA 1.274 55.368 54.000 0.157 0.000 0.833 83 D CB -0.133 40.785 40.800 0.197 0.000 0.954 83 D HN 0.307 nan 8.370 nan 0.000 0.455 84 D N -0.531 119.966 120.400 0.162 0.000 2.149 84 D HA -0.058 4.576 4.640 -0.008 0.000 0.201 84 D C 2.166 178.463 176.300 -0.006 0.000 0.972 84 D CA 0.365 54.438 54.000 0.121 0.000 0.835 84 D CB -0.519 40.378 40.800 0.161 0.000 0.966 84 D HN 0.208 nan 8.370 nan 0.000 0.476 85 C N 1.128 120.430 119.300 0.003 0.000 2.422 85 C HA -0.015 4.440 4.460 -0.008 0.000 0.279 85 C C 2.852 177.801 174.990 -0.069 0.000 1.305 85 C CA 0.667 59.658 59.018 -0.044 0.000 1.757 85 C CB -0.984 26.738 27.740 -0.031 0.000 1.962 85 C HN 0.354 nan 8.230 nan 0.000 0.499 86 A N 0.223 123.012 122.820 -0.051 0.000 1.978 86 A HA -0.104 4.211 4.320 -0.008 0.000 0.220 86 A C 2.253 179.781 177.584 -0.093 0.000 1.170 86 A CA 2.026 54.021 52.037 -0.070 0.000 0.636 86 A CB -0.588 18.388 19.000 -0.041 0.000 0.810 86 A HN 0.392 nan 8.150 nan 0.000 0.448 87 V N 0.204 120.034 119.914 -0.140 0.000 2.358 87 V HA -0.257 3.857 4.120 -0.008 0.000 0.246 87 V C 2.397 178.407 176.094 -0.141 0.000 1.047 87 V CA 1.965 64.147 62.300 -0.196 0.000 1.035 87 V CB -0.663 30.913 31.823 -0.413 0.000 0.658 87 V HN 0.593 nan 8.190 nan 0.000 0.452 88 I N 0.045 120.528 120.570 -0.145 0.000 2.179 88 I HA -0.293 3.872 4.170 -0.008 0.000 0.242 88 I C 2.643 178.710 176.117 -0.083 0.000 1.088 88 I CA 1.846 63.069 61.300 -0.128 0.000 1.357 88 I CB -0.431 37.492 38.000 -0.129 0.000 1.051 88 I HN 0.355 nan 8.210 nan 0.000 0.409 89 Q N 1.232 120.984 119.800 -0.080 0.000 2.079 89 Q HA -0.257 4.078 4.340 -0.008 0.000 0.200 89 Q C 2.140 178.115 176.000 -0.042 0.000 0.974 89 Q CA 1.779 57.542 55.803 -0.066 0.000 0.840 89 Q CB -0.410 28.269 28.738 -0.098 0.000 0.898 89 Q HN 0.484 nan 8.270 nan 0.000 0.430 90 Q N -0.603 119.173 119.800 -0.040 0.000 2.096 90 Q HA -0.136 4.199 4.340 -0.008 0.000 0.204 90 Q C 1.938 177.947 176.000 0.016 0.000 0.982 90 Q CA 1.643 57.447 55.803 0.002 0.000 0.850 90 Q CB -0.050 28.704 28.738 0.027 0.000 0.901 90 Q HN 0.524 nan 8.270 nan 0.000 0.422 91 L N -0.464 120.757 121.223 -0.004 0.000 2.209 91 L HA -0.047 4.288 4.340 -0.008 0.000 0.207 91 L C 2.527 179.397 176.870 0.001 0.000 1.094 91 L CA 1.470 56.312 54.840 0.003 0.000 0.790 91 L CB -0.305 41.752 42.059 -0.003 0.000 0.932 91 L HN 0.375 nan 8.230 nan 0.000 0.447 92 T N -5.015 109.535 114.554 -0.006 0.000 3.023 92 T HA 0.059 4.404 4.350 -0.008 0.000 0.249 92 T C 1.175 175.899 174.700 0.041 0.000 1.050 92 T CA -0.332 61.773 62.100 0.008 0.000 1.088 92 T CB 0.240 69.106 68.868 -0.003 0.000 0.946 92 T HN 0.104 nan 8.240 nan 0.000 0.480 93 R N 0.308 120.832 120.500 0.040 0.000 3.953 93 R HA -0.161 4.174 4.340 -0.008 0.000 0.340 93 R C 0.953 177.359 176.300 0.177 0.000 1.195 93 R CA 0.915 57.061 56.100 0.077 0.000 0.929 93 R CB -2.394 27.960 30.300 0.091 0.000 1.402 93 R HN 0.706 nan 8.270 nan 0.000 0.540 94 A N -0.179 122.730 122.820 0.149 0.000 2.431 94 A HA 0.151 4.466 4.320 -0.008 0.000 0.239 94 A C 0.942 178.648 177.584 0.202 0.000 1.230 94 A CA 0.902 53.090 52.037 0.252 0.000 0.928 94 A CB 0.435 19.526 19.000 0.151 0.000 1.006 94 A HN 0.302 nan 8.150 nan 0.000 0.520 95 T N -2.494 112.094 114.554 0.057 0.000 3.514 95 T HA 0.342 4.687 4.350 -0.008 0.000 0.259 95 T C -1.874 172.758 174.700 -0.115 0.000 1.466 95 T CA -1.071 61.019 62.100 -0.017 0.000 1.562 95 T CB 0.902 69.753 68.868 -0.030 0.000 0.924 95 T HN 0.109 nan 8.240 nan 0.000 0.678 96 P HA 0.020 nan 4.420 nan 0.000 0.226 96 P C -0.219 176.925 177.300 -0.259 0.000 1.153 96 P CA 0.487 63.407 63.100 -0.299 0.000 0.777 96 P CB 0.239 31.624 31.700 -0.525 0.000 0.794 97 N N -0.406 118.174 118.700 -0.201 0.000 2.272 97 N HA 0.339 5.074 4.740 -0.008 0.000 0.305 97 N C -0.886 174.552 175.510 -0.119 0.000 1.103 97 N CA -0.631 52.311 53.050 -0.180 0.000 0.791 97 N CB 2.737 41.150 38.487 -0.123 0.000 1.356 97 N HN -0.257 nan 8.380 nan 0.000 0.486 98 V N 0.721 120.565 119.914 -0.116 0.000 2.628 98 V HA 0.396 4.511 4.120 -0.008 0.000 0.306 98 V C 0.067 176.240 176.094 0.132 0.000 1.045 98 V CA -0.689 61.605 62.300 -0.011 0.000 0.905 98 V CB 1.858 33.683 31.823 0.002 0.000 0.997 98 V HN 0.597 nan 8.190 nan 0.000 0.436 99 S N 5.191 120.959 115.700 0.114 0.000 2.438 99 S HA 0.628 5.093 4.470 -0.008 0.000 0.293 99 S C -0.342 174.483 174.600 0.376 0.000 1.141 99 S CA -0.445 57.892 58.200 0.227 0.000 1.080 99 S CB 0.489 63.808 63.200 0.199 0.000 0.978 99 S HN 0.462 nan 8.310 nan 0.000 0.479 100 L N 3.444 124.891 121.223 0.374 0.000 2.360 100 L HA 0.494 4.829 4.340 -0.008 0.000 0.271 100 L C 0.143 177.236 176.870 0.372 0.000 1.057 100 L CA -0.702 54.364 54.840 0.376 0.000 0.803 100 L CB 0.780 42.956 42.059 0.195 0.000 1.207 100 L HN 0.575 nan 8.230 nan 0.000 0.445 101 H N 3.443 122.710 119.070 0.328 0.000 2.547 101 H HA 0.460 5.011 4.556 -0.009 0.000 0.342 101 H C -1.008 174.317 175.328 -0.005 0.000 1.048 101 H CA -0.554 55.541 56.048 0.079 0.000 1.204 101 H CB 1.798 31.533 29.762 -0.044 0.000 1.493 101 H HN 0.233 nan 8.280 nan 0.000 0.511 102 I N 6.806 127.402 120.570 0.044 0.000 2.412 102 I HA 0.190 4.355 4.170 -0.008 0.000 0.296 102 I C -1.605 174.528 176.117 0.028 0.000 0.987 102 I CA -2.672 58.659 61.300 0.053 0.000 1.180 102 I CB 1.764 39.767 38.000 0.006 0.000 1.340 102 I HN 0.454 nan 8.210 nan 0.000 0.455 103 P HA -0.035 nan 4.420 nan 0.000 0.249 103 P C 1.104 178.515 177.300 0.185 0.000 1.229 103 P CA 0.475 63.623 63.100 0.080 0.000 0.788 103 P CB 0.206 31.949 31.700 0.072 0.000 1.072 104 W N 1.856 123.207 121.300 0.085 0.000 2.318 104 W HA -0.115 4.540 4.660 -0.008 0.000 0.313 104 W C 0.973 177.532 176.519 0.066 0.000 1.221 104 W CA 1.094 58.482 57.345 0.070 0.000 1.266 104 W CB -1.785 27.728 29.460 0.089 0.000 1.150 104 W HN 0.106 nan 8.180 nan 0.000 0.496 105 D N 0.030 120.621 120.400 0.318 0.000 2.460 105 D HA 0.038 4.673 4.640 -0.008 0.000 0.229 105 D C 0.090 176.414 176.300 0.040 0.000 1.170 105 D CA 0.177 54.274 54.000 0.162 0.000 0.827 105 D CB -0.357 40.558 40.800 0.191 0.000 0.973 105 D HN 0.031 nan 8.370 nan 0.000 0.496 106 K N 0.982 121.414 120.400 0.052 0.000 2.451 106 K HA 0.387 4.702 4.320 -0.008 0.000 0.280 106 K C 0.004 176.575 176.600 -0.048 0.000 1.020 106 K CA 0.209 56.501 56.287 0.007 0.000 1.008 106 K CB 0.832 33.353 32.500 0.035 0.000 0.917 106 K HN 0.077 nan 8.250 nan 0.000 0.478 107 A N 2.654 125.439 122.820 -0.057 0.000 2.544 107 A HA 0.163 4.478 4.320 -0.008 0.000 0.291 107 A C -1.694 175.891 177.584 0.002 0.000 1.055 107 A CA -0.972 51.031 52.037 -0.058 0.000 0.651 107 A CB 0.814 19.670 19.000 -0.240 0.000 1.296 107 A HN 0.745 nan 8.150 nan 0.000 0.431 108 D N 0.932 121.373 120.400 0.069 0.000 2.434 108 D HA 0.342 4.977 4.640 -0.008 0.000 0.252 108 D C -1.473 174.857 176.300 0.049 0.000 1.185 108 D CA -0.674 53.365 54.000 0.064 0.000 0.886 108 D CB 0.931 41.788 40.800 0.095 0.000 1.148 108 D HN 0.118 nan 8.370 nan 0.000 0.483 109 P HA -0.203 nan 4.420 nan 0.000 0.215 109 P C 0.857 178.167 177.300 0.016 0.000 1.157 109 P CA 1.634 64.723 63.100 -0.018 0.000 0.874 109 P CB 0.165 31.849 31.700 -0.026 0.000 0.790 110 K N -0.427 119.996 120.400 0.037 0.000 2.063 110 K HA -0.192 4.123 4.320 -0.008 0.000 0.208 110 K C 2.182 178.834 176.600 0.086 0.000 1.048 110 K CA 1.346 57.665 56.287 0.053 0.000 0.928 110 K CB -0.344 32.182 32.500 0.044 0.000 0.713 110 K HN 0.245 nan 8.250 nan 0.000 0.442 111 E N 0.797 121.067 120.200 0.115 0.000 2.106 111 E HA -0.122 4.223 4.350 -0.008 0.000 0.192 111 E C 2.064 178.821 176.600 0.261 0.000 0.984 111 E CA 0.599 57.104 56.400 0.174 0.000 0.806 111 E CB 0.083 29.928 29.700 0.242 0.000 0.750 111 E HN 0.217 nan 8.360 nan 0.000 0.458 112 L N 0.643 122.002 121.223 0.226 0.000 2.017 112 L HA -0.217 4.118 4.340 -0.008 0.000 0.208 112 L C 2.583 179.619 176.870 0.276 0.000 1.073 112 L CA 1.158 56.129 54.840 0.218 0.000 0.745 112 L CB -0.326 41.709 42.059 -0.039 0.000 0.894 112 L HN 0.029 nan 8.230 nan 0.000 0.432 113 K N 0.488 120.997 120.400 0.182 0.000 2.057 113 K HA -0.142 4.173 4.320 -0.008 0.000 0.207 113 K C 1.975 178.715 176.600 0.233 0.000 1.049 113 K CA 1.666 58.120 56.287 0.278 0.000 0.931 113 K CB -0.423 32.171 32.500 0.156 0.000 0.714 113 K HN 0.250 nan 8.250 nan 0.000 0.440 114 A N 0.434 123.350 122.820 0.161 0.000 1.902 114 A HA -0.156 4.159 4.320 -0.008 0.000 0.217 114 A C 2.204 179.856 177.584 0.113 0.000 1.181 114 A CA 1.897 54.000 52.037 0.110 0.000 0.623 114 A CB -0.548 18.498 19.000 0.077 0.000 0.818 114 A HN 0.304 nan 8.150 nan 0.000 0.443 115 R N -0.131 120.471 120.500 0.171 0.000 2.075 115 R HA -0.025 4.310 4.340 -0.008 0.000 0.232 115 R C 2.191 178.574 176.300 0.140 0.000 1.126 115 R CA 1.769 57.967 56.100 0.164 0.000 0.963 115 R CB -1.214 29.259 30.300 0.288 0.000 0.858 115 R HN 0.406 nan 8.270 nan 0.000 0.435 116 G N 0.166 109.085 108.800 0.199 0.000 2.421 116 G HA2 -0.252 3.703 3.960 -0.008 0.000 0.216 116 G HA3 -0.252 3.703 3.960 -0.008 0.000 0.216 116 G C 0.993 175.866 174.900 -0.044 0.000 1.171 116 G CA 0.996 46.108 45.100 0.020 0.000 0.775 116 G HN 0.316 nan 8.290 nan 0.000 0.543 117 D N 1.099 121.509 120.400 0.018 0.000 2.123 117 D HA -0.081 4.554 4.640 -0.008 0.000 0.196 117 D C 2.794 179.071 176.300 -0.039 0.000 0.992 117 D CA 1.334 55.325 54.000 -0.015 0.000 0.833 117 D CB -0.475 40.337 40.800 0.020 0.000 0.954 117 D HN 0.316 nan 8.370 nan 0.000 0.455 118 A N 0.240 123.048 122.820 -0.020 0.000 1.969 118 A HA -0.060 4.255 4.320 -0.008 0.000 0.218 118 A C 2.228 179.765 177.584 -0.078 0.000 1.169 118 A CA 0.756 52.768 52.037 -0.042 0.000 0.635 118 A CB -0.490 18.499 19.000 -0.018 0.000 0.810 118 A HN 0.232 nan 8.150 nan 0.000 0.445 119 L N -1.369 119.812 121.223 -0.070 0.000 2.567 119 L HA 0.221 4.556 4.340 -0.008 0.000 0.225 119 L C 1.484 178.271 176.870 -0.139 0.000 1.119 119 L CA 0.470 55.253 54.840 -0.095 0.000 0.871 119 L CB -0.081 41.947 42.059 -0.052 0.000 1.036 119 L HN 0.548 nan 8.230 nan 0.000 0.459 120 G N 1.099 109.814 108.800 -0.142 0.000 2.182 120 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.248 120 G HA3 -0.256 3.699 3.960 -0.008 0.000 0.248 120 G C -0.195 174.593 174.900 -0.185 0.000 1.042 120 G CA -0.095 44.910 45.100 -0.159 0.000 0.775 120 G HN 0.224 nan 8.290 nan 0.000 0.501 121 L N -0.305 120.788 121.223 -0.216 0.000 2.362 121 L HA 0.807 5.142 4.340 -0.008 0.000 0.271 121 L C 0.957 177.557 176.870 -0.449 0.000 1.002 121 L CA -0.559 54.097 54.840 -0.306 0.000 0.818 121 L CB 2.052 43.928 42.059 -0.306 0.000 1.298 121 L HN 0.237 nan 8.230 nan 0.000 0.420 122 G N 0.710 109.235 108.800 -0.457 0.000 2.705 122 G HA2 0.718 4.673 3.960 -0.008 0.000 0.299 122 G HA3 0.718 4.673 3.960 -0.008 0.000 0.299 122 G C -1.491 173.007 174.900 -0.669 0.000 1.315 122 G CA -0.377 44.441 45.100 -0.468 0.000 1.045 122 G HN 0.253 nan 8.290 nan 0.000 0.517 123 F N 0.010 119.944 119.950 -0.026 0.000 2.493 123 F HA 0.366 4.888 4.527 -0.008 0.000 0.329 123 F C 0.483 176.263 175.800 -0.034 0.000 1.126 123 F CA -0.897 57.096 58.000 -0.013 0.000 0.937 123 F CB 2.095 41.099 39.000 0.008 0.000 1.146 123 F HN 0.381 nan 8.300 nan 0.000 0.442 124 D N 1.189 121.677 120.400 0.146 0.000 2.399 124 D HA 0.510 5.145 4.640 -0.008 0.000 0.288 124 D C -0.090 176.245 176.300 0.058 0.000 1.197 124 D CA -0.274 53.769 54.000 0.070 0.000 1.081 124 D CB 1.258 42.102 40.800 0.073 0.000 1.139 124 D HN 0.599 nan 8.370 nan 0.000 0.554 125 A N 0.629 123.484 122.820 0.058 0.000 2.531 125 A HA 0.181 4.496 4.320 -0.008 0.000 0.236 125 A C 0.560 178.193 177.584 0.082 0.000 1.062 125 A CA 0.065 52.118 52.037 0.027 0.000 0.760 125 A CB 0.106 19.203 19.000 0.161 0.000 0.995 125 A HN 0.409 nan 8.150 nan 0.000 0.501 126 M N 2.084 121.700 119.600 0.027 0.000 2.228 126 M HA 0.216 4.691 4.480 -0.008 0.000 0.326 126 M C 0.024 176.336 176.300 0.019 0.000 1.122 126 M CA 0.168 55.499 55.300 0.051 0.000 1.161 126 M CB 0.187 32.829 32.600 0.070 0.000 1.437 126 M HN 0.664 nan 8.290 nan 0.000 0.465 127 N N 0.889 119.528 118.700 -0.101 0.000 2.399 127 N HA 0.312 5.047 4.740 -0.008 0.000 0.284 127 N C -0.930 174.330 175.510 -0.416 0.000 1.025 127 N CA -0.227 52.629 53.050 -0.323 0.000 0.885 127 N CB 1.875 39.926 38.487 -0.727 0.000 1.339 127 N HN 0.629 nan 8.380 nan 0.000 0.487 128 S N 1.514 117.105 115.700 -0.182 0.000 2.632 128 S HA 0.342 4.807 4.470 -0.008 0.000 0.271 128 S C -0.005 174.630 174.600 0.059 0.000 1.260 128 S CA -0.715 57.487 58.200 0.002 0.000 1.010 128 S CB 1.578 64.803 63.200 0.042 0.000 0.965 128 S HN 0.543 nan 8.310 nan 0.000 0.534 129 N N 0.860 119.611 118.700 0.085 0.000 2.664 129 N HA 0.246 4.981 4.740 -0.008 0.000 0.257 129 N C -0.571 174.498 175.510 -0.736 0.000 1.108 129 N CA -0.381 52.351 53.050 -0.530 0.000 0.822 129 N CB 1.218 39.235 38.487 -0.783 0.000 1.199 129 N HN 0.853 nan 8.380 nan 0.000 0.529 130 T N -0.060 114.116 114.554 -0.631 0.000 3.331 130 T HA 0.222 4.567 4.350 -0.008 0.000 0.282 130 T C 0.432 174.768 174.700 -0.607 0.000 1.010 130 T CA -0.497 61.100 62.100 -0.838 0.000 0.928 130 T CB -1.205 67.043 68.868 -1.033 0.000 1.154 130 T HN 0.258 nan 8.240 nan 0.000 0.516 131 F N 0.444 120.242 119.950 -0.253 0.000 2.654 131 F HA 0.661 5.183 4.527 -0.009 0.000 0.303 131 F C 0.162 175.961 175.800 -0.002 0.000 1.099 131 F CA -1.086 56.809 58.000 -0.175 0.000 1.270 131 F CB -0.229 38.623 39.000 -0.246 0.000 1.024 131 F HN 0.311 nan 8.300 nan 0.000 0.548 132 S N -1.335 114.321 115.700 -0.073 0.000 2.565 132 S HA 0.491 4.956 4.470 -0.008 0.000 0.269 132 S C -1.758 172.867 174.600 0.041 0.000 1.153 132 S CA -0.944 57.278 58.200 0.038 0.000 0.835 132 S CB 2.092 65.313 63.200 0.035 0.000 1.122 132 S HN 0.008 nan 8.310 nan 0.000 0.462 133 D N 1.233 121.641 120.400 0.014 0.000 2.198 133 D HA 0.688 5.323 4.640 -0.008 0.000 0.245 133 D C -0.012 176.256 176.300 -0.053 0.000 1.079 133 D CA 0.006 53.966 54.000 -0.065 0.000 0.854 133 D CB 1.720 42.462 40.800 -0.097 0.000 1.148 133 D HN 0.858 nan 8.370 nan 0.000 0.456 134 A N 3.042 125.812 122.820 -0.083 0.000 2.295 134 A HA 0.639 4.954 4.320 -0.008 0.000 0.318 134 A C -2.330 175.221 177.584 -0.054 0.000 1.134 134 A CA -1.364 50.645 52.037 -0.046 0.000 0.827 134 A CB 0.305 19.276 19.000 -0.048 0.000 1.136 134 A HN 0.320 nan 8.150 nan 0.000 0.493 135 P HA 0.273 nan 4.420 nan 0.000 0.266 135 P C 1.009 178.281 177.300 -0.047 0.000 1.195 135 P CA 1.870 64.950 63.100 -0.033 0.000 0.768 135 P CB 0.588 32.280 31.700 -0.013 0.000 0.838 136 G N 1.239 110.004 108.800 -0.058 0.000 2.184 136 G HA2 -0.326 3.629 3.960 -0.008 0.000 0.264 136 G HA3 -0.326 3.629 3.960 -0.008 0.000 0.264 136 G C 0.332 175.174 174.900 -0.097 0.000 0.975 136 G CA 0.067 45.127 45.100 -0.067 0.000 0.642 136 G HN 0.673 nan 8.290 nan 0.000 0.536 137 Q N 0.153 119.881 119.800 -0.120 0.000 2.300 137 Q HA 0.527 4.862 4.340 -0.008 0.000 0.280 137 Q C 1.767 177.638 176.000 -0.214 0.000 1.033 137 Q CA 0.645 56.345 55.803 -0.171 0.000 0.903 137 Q CB 0.668 29.271 28.738 -0.226 0.000 1.195 137 Q HN 0.706 nan 8.270 nan 0.000 0.386 138 A N 5.205 127.873 122.820 -0.253 0.000 1.898 138 A HA -0.077 4.238 4.320 -0.008 0.000 0.216 138 A C 0.194 177.410 177.584 -0.613 0.000 1.181 138 A CA 1.049 52.840 52.037 -0.411 0.000 0.620 138 A CB 0.000 18.731 19.000 -0.448 0.000 0.819 138 A HN 0.798 nan 8.150 nan 0.000 0.442 139 H N -0.805 118.129 119.070 -0.226 0.000 2.529 139 H HA 0.434 4.986 4.556 -0.008 0.000 0.348 139 H C -0.717 174.354 175.328 -0.428 0.000 1.079 139 H CA -0.504 55.382 56.048 -0.269 0.000 1.198 139 H CB 1.577 31.185 29.762 -0.257 0.000 1.521 139 H HN 0.234 nan 8.280 nan 0.000 0.514 140 S N 1.659 117.239 115.700 -0.199 0.000 2.584 140 S HA 0.111 4.576 4.470 -0.008 0.000 0.273 140 S C 0.055 174.543 174.600 -0.186 0.000 1.311 140 S CA -0.403 57.649 58.200 -0.248 0.000 1.034 140 S CB 0.287 63.422 63.200 -0.108 0.000 0.939 140 S HN 0.448 nan 8.310 nan 0.000 0.513 141 Y N 2.700 122.984 120.300 -0.026 0.000 2.493 141 Y HA 0.304 4.849 4.550 -0.009 0.000 0.275 141 Y C 1.823 177.726 175.900 0.006 0.000 1.183 141 Y CA -0.502 57.604 58.100 0.010 0.000 1.258 141 Y CB -0.498 37.937 38.460 -0.041 0.000 1.108 141 Y HN 0.734 nan 8.280 nan 0.000 0.521 142 K N 0.055 120.472 120.400 0.028 0.000 2.059 142 K HA -0.228 4.086 4.320 -0.008 0.000 0.212 142 K C 0.290 176.749 176.600 -0.235 0.000 1.050 142 K CA 1.963 58.127 56.287 -0.205 0.000 0.927 142 K CB -0.189 32.013 32.500 -0.497 0.000 0.714 142 K HN 0.304 nan 8.250 nan 0.000 0.447 143 Y N -0.244 120.176 120.300 0.200 0.000 2.571 143 Y HA 0.347 4.893 4.550 -0.006 0.000 0.275 143 Y C 0.633 176.560 175.900 0.045 0.000 1.179 143 Y CA 0.140 58.284 58.100 0.073 0.000 1.242 143 Y CB 0.978 39.407 38.460 -0.052 0.000 1.126 143 Y HN 0.310 nan 8.280 nan 0.000 0.524 144 G N -0.692 108.288 108.800 0.300 0.000 2.354 144 G HA2 0.225 4.180 3.960 -0.008 0.000 0.582 144 G HA3 0.225 4.180 3.960 -0.008 0.000 0.582 144 G C -0.032 175.065 174.900 0.328 0.000 1.316 144 G CA -0.238 45.001 45.100 0.232 0.000 0.995 144 G HN 0.293 nan 8.290 nan 0.000 0.573 145 S N -1.281 114.494 115.700 0.124 0.000 4.002 145 S HA 0.353 4.818 4.470 -0.008 0.000 0.167 145 S C 2.001 176.619 174.600 0.029 0.000 0.914 145 S CA 0.580 58.755 58.200 -0.041 0.000 1.110 145 S CB -0.250 62.597 63.200 -0.588 0.000 1.714 145 S HN 0.915 nan 8.310 nan 0.000 0.858 146 L N 2.797 124.000 121.223 -0.032 0.000 2.265 146 L HA 0.058 4.393 4.340 -0.008 0.000 0.215 146 L C 2.083 178.998 176.870 0.075 0.000 1.117 146 L CA 1.471 56.308 54.840 -0.005 0.000 0.782 146 L CB -0.495 41.525 42.059 -0.065 0.000 0.914 146 L HN 0.718 nan 8.230 nan 0.000 0.441 147 S N -3.299 112.488 115.700 0.146 0.000 2.650 147 S HA 0.057 4.522 4.470 -0.008 0.000 0.240 147 S C 0.656 175.344 174.600 0.148 0.000 1.007 147 S CA -0.625 57.674 58.200 0.164 0.000 0.984 147 S CB -0.294 63.031 63.200 0.208 0.000 0.910 147 S HN 0.299 nan 8.310 nan 0.000 0.509 148 H N 2.754 121.870 119.070 0.076 0.000 2.929 148 H HA 0.052 4.604 4.556 -0.007 0.000 0.358 148 H C 1.625 176.987 175.328 0.056 0.000 1.111 148 H CA 1.712 57.813 56.048 0.088 0.000 1.409 148 H CB 1.446 31.274 29.762 0.110 0.000 1.373 148 H HN 0.453 nan 8.280 nan 0.000 0.610 149 T N 0.966 115.528 114.554 0.013 0.000 2.951 149 T HA -0.147 4.197 4.350 -0.008 0.000 0.268 149 T C 0.922 175.731 174.700 0.182 0.000 1.073 149 T CA 0.600 62.743 62.100 0.071 0.000 1.134 149 T CB -0.068 68.779 68.868 -0.035 0.000 0.884 149 T HN 0.448 nan 8.240 nan 0.000 0.479 150 N N 0.906 119.862 118.700 0.426 0.000 2.422 150 N HA 0.539 5.274 4.740 -0.008 0.000 0.264 150 N C 1.143 176.663 175.510 0.016 0.000 1.063 150 N CA 0.326 53.467 53.050 0.153 0.000 0.959 150 N CB 1.120 39.649 38.487 0.069 0.000 1.087 150 N HN 0.197 nan 8.380 nan 0.000 0.483 151 A N 3.992 126.798 122.820 -0.023 0.000 1.892 151 A HA -0.170 4.145 4.320 -0.008 0.000 0.218 151 A C 2.087 179.602 177.584 -0.114 0.000 1.188 151 A CA 2.062 54.070 52.037 -0.048 0.000 0.631 151 A CB -1.299 17.679 19.000 -0.037 0.000 0.822 151 A HN 0.793 nan 8.150 nan 0.000 0.447 152 A N -1.270 121.426 122.820 -0.207 0.000 1.972 152 A HA -0.069 4.246 4.320 -0.008 0.000 0.219 152 A C 2.267 179.587 177.584 -0.440 0.000 1.169 152 A CA 2.260 54.106 52.037 -0.318 0.000 0.635 152 A CB -1.127 17.614 19.000 -0.430 0.000 0.810 152 A HN 0.463 nan 8.150 nan 0.000 0.446 153 T N -0.374 113.877 114.554 -0.505 0.000 2.812 153 T HA -0.099 4.246 4.350 -0.008 0.000 0.264 153 T C 2.047 176.711 174.700 -0.060 0.000 1.042 153 T CA 1.337 63.228 62.100 -0.348 0.000 1.140 153 T CB -0.206 68.325 68.868 -0.562 0.000 0.870 153 T HN 0.523 nan 8.240 nan 0.000 0.445 154 R N 1.142 121.616 120.500 -0.043 0.000 2.081 154 R HA 0.049 4.384 4.340 -0.008 0.000 0.235 154 R C 2.836 179.133 176.300 -0.005 0.000 1.131 154 R CA 1.258 57.363 56.100 0.009 0.000 0.960 154 R CB -0.515 29.791 30.300 0.009 0.000 0.856 154 R HN 0.357 nan 8.270 nan 0.000 0.436 155 A N 1.228 124.030 122.820 -0.029 0.000 1.902 155 A HA -0.251 4.064 4.320 -0.008 0.000 0.217 155 A C 2.140 179.735 177.584 0.018 0.000 1.181 155 A CA 1.442 53.469 52.037 -0.017 0.000 0.623 155 A CB -0.523 18.459 19.000 -0.029 0.000 0.818 155 A HN 0.393 nan 8.150 nan 0.000 0.443 156 Q N -0.552 119.275 119.800 0.045 0.000 2.084 156 Q HA -0.126 4.209 4.340 -0.008 0.000 0.202 156 Q C 2.161 178.255 176.000 0.157 0.000 0.978 156 Q CA 1.589 57.456 55.803 0.106 0.000 0.844 156 Q CB -0.332 28.490 28.738 0.139 0.000 0.898 156 Q HN 0.598 nan 8.270 nan 0.000 0.426 157 A N -0.070 122.847 122.820 0.162 0.000 1.930 157 A HA -0.104 4.211 4.320 -0.008 0.000 0.217 157 A C 2.194 179.811 177.584 0.054 0.000 1.175 157 A CA 1.364 53.458 52.037 0.095 0.000 0.627 157 A CB -0.626 18.344 19.000 -0.049 0.000 0.815 157 A HN 0.302 nan 8.150 nan 0.000 0.443 158 V N 0.124 120.047 119.914 0.015 0.000 2.295 158 V HA -0.229 3.886 4.120 -0.008 0.000 0.246 158 V C 2.639 178.726 176.094 -0.013 0.000 1.049 158 V CA 2.400 64.688 62.300 -0.021 0.000 1.024 158 V CB -0.654 31.146 31.823 -0.039 0.000 0.648 158 V HN 0.700 nan 8.190 nan 0.000 0.447 159 E N -0.030 120.178 120.200 0.013 0.000 2.110 159 E HA -0.261 4.084 4.350 -0.008 0.000 0.193 159 E C 2.206 178.812 176.600 0.010 0.000 0.988 159 E CA 1.705 58.107 56.400 0.003 0.000 0.804 159 E CB -0.533 29.179 29.700 0.020 0.000 0.745 159 E HN 0.755 nan 8.360 nan 0.000 0.458 160 H N 0.094 119.150 119.070 -0.023 0.000 2.353 160 H HA -0.066 4.485 4.556 -0.009 0.000 0.300 160 H C 1.624 176.918 175.328 -0.057 0.000 1.090 160 H CA 1.623 57.653 56.048 -0.030 0.000 1.327 160 H CB 0.045 29.801 29.762 -0.010 0.000 1.383 160 H HN 0.198 nan 8.280 nan 0.000 0.508 161 N N 0.663 119.261 118.700 -0.170 0.000 2.188 161 N HA -0.107 4.628 4.740 -0.008 0.000 0.184 161 N C 2.308 177.693 175.510 -0.208 0.000 1.018 161 N CA 0.827 53.748 53.050 -0.215 0.000 0.858 161 N CB 0.017 38.449 38.487 -0.091 0.000 0.989 161 N HN 0.392 nan 8.380 nan 0.000 0.426 162 L N 1.166 122.291 121.223 -0.164 0.000 2.141 162 L HA -0.110 4.225 4.340 -0.008 0.000 0.209 162 L C 2.478 179.236 176.870 -0.188 0.000 1.094 162 L CA 0.919 55.657 54.840 -0.170 0.000 0.763 162 L CB -0.338 41.643 42.059 -0.131 0.000 0.908 162 L HN 0.224 nan 8.230 nan 0.000 0.437 163 E N -0.126 119.962 120.200 -0.187 0.000 2.106 163 E HA -0.230 4.115 4.350 -0.008 0.000 0.192 163 E C 2.311 178.794 176.600 -0.195 0.000 0.984 163 E CA 1.528 57.825 56.400 -0.172 0.000 0.806 163 E CB 0.019 29.632 29.700 -0.146 0.000 0.750 163 E HN 0.535 nan 8.360 nan 0.000 0.458 164 C N 0.470 119.610 119.300 -0.268 0.000 2.425 164 C HA -0.071 4.384 4.460 -0.008 0.000 0.277 164 C C 2.536 177.473 174.990 -0.088 0.000 1.280 164 C CA 0.332 59.233 59.018 -0.196 0.000 1.744 164 C CB -0.829 26.767 27.740 -0.240 0.000 1.989 164 C HN 0.498 nan 8.230 nan 0.000 0.491 165 I N 0.630 121.103 120.570 -0.161 0.000 2.252 165 I HA -0.148 4.017 4.170 -0.008 0.000 0.245 165 I C 2.571 178.506 176.117 -0.304 0.000 1.102 165 I CA 1.253 62.362 61.300 -0.317 0.000 1.385 165 I CB -0.522 37.165 38.000 -0.522 0.000 1.064 165 I HN 0.324 nan 8.210 nan 0.000 0.414 166 E N 0.752 120.819 120.200 -0.221 0.000 2.077 166 E HA -0.171 4.174 4.350 -0.008 0.000 0.193 166 E C 2.291 178.839 176.600 -0.088 0.000 0.989 166 E CA 1.165 57.467 56.400 -0.163 0.000 0.800 166 E CB -0.123 29.496 29.700 -0.134 0.000 0.746 166 E HN 0.396 nan 8.360 nan 0.000 0.452 167 I N 0.579 121.108 120.570 -0.068 0.000 2.252 167 I HA -0.135 4.030 4.170 -0.008 0.000 0.245 167 I C 2.426 178.541 176.117 -0.004 0.000 1.102 167 I CA 1.330 62.601 61.300 -0.048 0.000 1.385 167 I CB -1.639 36.323 38.000 -0.064 0.000 1.064 167 I HN 0.073 nan 8.210 nan 0.000 0.414 168 G N 0.938 109.798 108.800 0.100 0.000 2.418 168 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.217 168 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.217 168 G C 1.816 176.913 174.900 0.327 0.000 1.158 168 G CA 0.528 45.785 45.100 0.263 0.000 0.771 168 G HN 0.336 nan 8.290 nan 0.000 0.545 169 K N 0.545 121.113 120.400 0.279 0.000 2.103 169 K HA 0.019 4.334 4.320 -0.008 0.000 0.207 169 K C 2.838 179.503 176.600 0.109 0.000 1.048 169 K CA 1.069 57.478 56.287 0.202 0.000 0.930 169 K CB -0.195 32.286 32.500 -0.032 0.000 0.716 169 K HN 0.282 nan 8.250 nan 0.000 0.444 170 A N 1.367 124.214 122.820 0.046 0.000 2.066 170 A HA -0.060 4.255 4.320 -0.008 0.000 0.218 170 A C 1.942 179.540 177.584 0.023 0.000 1.157 170 A CA 1.067 53.116 52.037 0.020 0.000 0.670 170 A CB -0.551 18.443 19.000 -0.011 0.000 0.804 170 A HN 0.485 nan 8.150 nan 0.000 0.453 171 I N -6.059 114.516 120.570 0.008 0.000 4.018 171 I HA 0.527 4.692 4.170 -0.008 0.000 0.337 171 I C 1.053 177.257 176.117 0.144 0.000 1.327 171 I CA 0.608 61.905 61.300 -0.005 0.000 1.100 171 I CB 0.391 38.183 38.000 -0.346 0.000 1.025 171 I HN 0.298 nan 8.210 nan 0.000 0.396 172 G N 1.486 110.367 108.800 0.136 0.000 2.179 172 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.220 172 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.220 172 G C 0.307 175.259 174.900 0.087 0.000 0.990 172 G CA 0.223 45.406 45.100 0.138 0.000 0.646 172 G HN 0.544 nan 8.290 nan 0.000 0.517 173 S N -0.252 115.487 115.700 0.066 0.000 2.593 173 S HA 0.614 5.079 4.470 -0.008 0.000 0.269 173 S C 0.923 175.212 174.600 -0.518 0.000 1.334 173 S CA 0.306 58.422 58.200 -0.140 0.000 1.015 173 S CB 0.766 63.896 63.200 -0.117 0.000 0.912 173 S HN 0.191 nan 8.310 nan 0.000 0.541 174 K N 1.300 121.145 120.400 -0.925 0.000 2.619 174 K HA 0.472 4.787 4.320 -0.008 0.000 0.201 174 K C -0.603 175.011 176.600 -1.643 0.000 1.090 174 K CA -0.026 55.377 56.287 -1.474 0.000 1.063 174 K CB 0.722 32.861 32.500 -0.603 0.000 0.810 174 K HN 0.607 nan 8.250 nan 0.000 0.506 175 A N 0.708 122.553 122.820 -1.625 0.000 2.597 175 A HA 0.648 4.963 4.320 -0.008 0.000 0.292 175 A C -2.145 175.171 177.584 -0.447 0.000 1.057 175 A CA -0.737 50.772 52.037 -0.880 0.000 0.674 175 A CB 1.257 19.844 19.000 -0.689 0.000 1.278 175 A HN 0.092 nan 8.150 nan 0.000 0.416 176 L N 0.813 121.943 121.223 -0.156 0.000 2.381 176 L HA 0.782 5.117 4.340 -0.008 0.000 0.274 176 L C -0.501 176.374 176.870 0.008 0.000 0.988 176 L CA 0.267 55.128 54.840 0.035 0.000 0.824 176 L CB 2.052 44.200 42.059 0.148 0.000 1.263 176 L HN 0.651 nan 8.230 nan 0.000 0.410 177 T N 4.577 119.193 114.554 0.102 0.000 2.767 177 T HA 0.587 4.932 4.350 -0.008 0.000 0.284 177 T C -0.645 174.143 174.700 0.146 0.000 0.973 177 T CA -0.295 61.921 62.100 0.194 0.000 0.996 177 T CB 1.203 70.223 68.868 0.253 0.000 0.927 177 T HN 0.368 nan 8.240 nan 0.000 0.456 178 V N 4.540 124.558 119.914 0.173 0.000 2.350 178 V HA 0.451 4.566 4.120 -0.008 0.000 0.285 178 V C -0.923 175.316 176.094 0.243 0.000 1.014 178 V CA -0.985 61.414 62.300 0.166 0.000 0.831 178 V CB 0.889 32.785 31.823 0.121 0.000 1.000 178 V HN 0.912 nan 8.190 nan 0.000 0.433 179 W N 8.724 130.085 121.300 0.102 0.000 2.538 179 W HA 0.794 5.450 4.660 -0.007 0.000 0.322 179 W C -0.994 175.597 176.519 0.119 0.000 1.028 179 W CA -0.818 56.576 57.345 0.082 0.000 1.228 179 W CB 1.348 30.835 29.460 0.046 0.000 1.356 179 W HN 0.503 nan 8.180 nan 0.000 0.452 180 I N 3.108 123.111 120.570 -0.946 0.000 3.002 180 I HA 0.730 4.895 4.170 -0.008 0.000 0.310 180 I C 0.721 176.060 176.117 -1.295 0.000 1.087 180 I CA -1.061 59.709 61.300 -0.883 0.000 1.017 180 I CB 1.225 39.022 38.000 -0.338 0.000 1.226 180 I HN 0.701 nan 8.210 nan 0.000 0.443 181 G N 1.543 109.822 108.800 -0.868 0.000 3.042 181 G HA2 0.003 3.958 3.960 -0.008 0.000 0.212 181 G HA3 0.003 3.958 3.960 -0.008 0.000 0.212 181 G C 0.016 174.732 174.900 -0.307 0.000 1.166 181 G CA -0.135 44.610 45.100 -0.592 0.000 0.767 181 G HN 0.727 nan 8.290 nan 0.000 0.546 182 D N 0.939 121.190 120.400 -0.249 0.000 2.752 182 D HA 0.392 5.027 4.640 -0.008 0.000 0.225 182 D C 0.941 177.180 176.300 -0.102 0.000 1.104 182 D CA 1.832 55.763 54.000 -0.116 0.000 0.832 182 D CB 0.741 41.505 40.800 -0.061 0.000 1.161 182 D HN 0.381 nan 8.370 nan 0.000 0.505 183 G N 0.125 108.903 108.800 -0.037 0.000 2.392 183 G HA2 0.515 4.470 3.960 -0.008 0.000 0.260 183 G HA3 0.515 4.470 3.960 -0.008 0.000 0.260 183 G C -1.360 173.578 174.900 0.063 0.000 1.226 183 G CA -0.141 44.953 45.100 -0.011 0.000 0.913 183 G HN 0.785 nan 8.290 nan 0.000 0.483 184 S N -1.250 114.512 115.700 0.102 0.000 2.588 184 S HA 0.648 5.113 4.470 -0.008 0.000 0.275 184 S C -0.374 174.324 174.600 0.163 0.000 1.130 184 S CA -0.697 57.612 58.200 0.182 0.000 0.855 184 S CB 2.208 65.585 63.200 0.295 0.000 1.116 184 S HN 0.412 nan 8.310 nan 0.000 0.472 185 N N -0.451 118.299 118.700 0.085 0.000 2.220 185 N HA 0.421 5.156 4.740 -0.008 0.000 0.195 185 N C -1.450 173.715 175.510 -0.576 0.000 1.123 185 N CA 0.228 53.161 53.050 -0.195 0.000 0.874 185 N CB 0.032 38.304 38.487 -0.359 0.000 0.995 185 N HN 0.583 nan 8.380 nan 0.000 0.498 186 F N -0.093 119.940 119.950 0.137 0.000 2.591 186 F HA 0.442 4.964 4.527 -0.010 0.000 0.309 186 F C -2.293 173.324 175.800 -0.305 0.000 1.098 186 F CA -2.513 55.428 58.000 -0.098 0.000 0.937 186 F CB 1.816 40.785 39.000 -0.050 0.000 1.250 186 F HN -0.298 nan 8.300 nan 0.000 0.447 187 P HA 0.223 nan 4.420 nan 0.000 0.265 187 P C 0.710 177.916 177.300 -0.156 0.000 1.193 187 P CA 1.310 64.074 63.100 -0.560 0.000 0.765 187 P CB 0.715 32.107 31.700 -0.513 0.000 0.823 188 G N 2.350 111.080 108.800 -0.116 0.000 2.299 188 G HA2 -0.366 3.589 3.960 -0.008 0.000 0.237 188 G HA3 -0.366 3.589 3.960 -0.008 0.000 0.237 188 G C 1.303 176.167 174.900 -0.060 0.000 1.027 188 G CA 0.503 45.541 45.100 -0.105 0.000 0.619 188 G HN 0.565 nan 8.290 nan 0.000 0.513 189 Q N 0.693 120.505 119.800 0.019 0.000 2.112 189 Q HA 0.041 4.376 4.340 -0.008 0.000 0.206 189 Q C 0.949 176.957 176.000 0.013 0.000 0.987 189 Q CA 1.861 57.694 55.803 0.050 0.000 0.858 189 Q CB -0.107 28.739 28.738 0.179 0.000 0.905 189 Q HN 0.574 nan 8.270 nan 0.000 0.420 190 S N 0.493 116.209 115.700 0.026 0.000 2.566 190 S HA 0.310 4.775 4.470 -0.008 0.000 0.298 190 S C -0.874 173.660 174.600 -0.111 0.000 1.083 190 S CA -0.920 57.285 58.200 0.008 0.000 0.978 190 S CB 1.570 64.841 63.200 0.118 0.000 1.073 190 S HN 0.325 nan 8.310 nan 0.000 0.491 191 N N 1.593 120.248 118.700 -0.075 0.000 2.439 191 N HA 0.171 4.906 4.740 -0.008 0.000 0.249 191 N C 0.267 175.786 175.510 0.015 0.000 1.003 191 N CA -0.332 52.644 53.050 -0.124 0.000 0.942 191 N CB 0.167 38.622 38.487 -0.054 0.000 1.115 191 N HN 0.372 nan 8.380 nan 0.000 0.505 192 F N 2.121 122.094 119.950 0.038 0.000 2.063 192 F HA -0.201 4.324 4.527 -0.003 0.000 0.298 192 F C 2.467 178.298 175.800 0.052 0.000 1.109 192 F CA 1.277 59.287 58.000 0.018 0.000 1.212 192 F CB -1.256 37.734 39.000 -0.017 0.000 0.973 192 F HN 0.422 nan 8.300 nan 0.000 0.480 193 T N -0.143 114.566 114.554 0.258 0.000 2.737 193 T HA -0.144 4.201 4.350 -0.008 0.000 0.265 193 T C 2.107 176.916 174.700 0.182 0.000 1.038 193 T CA 1.397 63.626 62.100 0.214 0.000 1.144 193 T CB -0.237 68.719 68.868 0.146 0.000 0.866 193 T HN 0.161 nan 8.240 nan 0.000 0.434 194 R N 0.954 121.525 120.500 0.118 0.000 2.096 194 R HA 0.039 4.374 4.340 -0.008 0.000 0.235 194 R C 2.782 179.149 176.300 0.111 0.000 1.127 194 R CA 1.232 57.382 56.100 0.085 0.000 0.968 194 R CB -0.437 29.889 30.300 0.044 0.000 0.861 194 R HN 0.351 nan 8.270 nan 0.000 0.440 195 A N 0.664 123.570 122.820 0.144 0.000 1.902 195 A HA -0.185 4.130 4.320 -0.008 0.000 0.217 195 A C 1.910 179.640 177.584 0.242 0.000 1.181 195 A CA 1.052 53.186 52.037 0.161 0.000 0.623 195 A CB -0.557 18.537 19.000 0.156 0.000 0.818 195 A HN 0.324 nan 8.150 nan 0.000 0.443 196 F N 1.121 121.111 119.950 0.067 0.000 2.186 196 F HA -0.069 4.452 4.527 -0.011 0.000 0.299 196 F C 2.121 177.985 175.800 0.108 0.000 1.090 196 F CA 1.638 59.675 58.000 0.062 0.000 1.307 196 F CB -0.482 38.525 39.000 0.012 0.000 1.019 196 F HN 0.398 nan 8.300 nan 0.000 0.489 197 E N -0.221 120.006 120.200 0.045 0.000 2.077 197 E HA -0.213 4.131 4.350 -0.008 0.000 0.193 197 E C 2.335 178.906 176.600 -0.047 0.000 0.989 197 E CA 1.181 57.535 56.400 -0.076 0.000 0.800 197 E CB -0.200 29.490 29.700 -0.017 0.000 0.746 197 E HN 0.413 nan 8.360 nan 0.000 0.452 198 R N -0.046 120.474 120.500 0.032 0.000 2.081 198 R HA -0.168 4.167 4.340 -0.008 0.000 0.235 198 R C 2.357 178.678 176.300 0.036 0.000 1.131 198 R CA 1.442 57.562 56.100 0.034 0.000 0.960 198 R CB -0.459 29.882 30.300 0.068 0.000 0.856 198 R HN 0.278 nan 8.270 nan 0.000 0.436 199 Y N 1.674 121.956 120.300 -0.031 0.000 2.145 199 Y HA -0.198 4.347 4.550 -0.009 0.000 0.286 199 Y C 1.986 177.822 175.900 -0.108 0.000 1.145 199 Y CA 1.493 59.575 58.100 -0.029 0.000 1.148 199 Y CB -0.289 38.213 38.460 0.071 0.000 0.981 199 Y HN -0.059 nan 8.280 nan 0.000 0.507 200 L N -0.828 120.327 121.223 -0.112 0.000 2.083 200 L HA -0.236 4.099 4.340 -0.008 0.000 0.209 200 L C 2.842 179.573 176.870 -0.230 0.000 1.083 200 L CA 1.659 56.349 54.840 -0.249 0.000 0.752 200 L CB -0.803 41.035 42.059 -0.368 0.000 0.899 200 L HN 0.261 nan 8.230 nan 0.000 0.433 201 S N -0.464 115.132 115.700 -0.174 0.000 2.368 201 S HA -0.145 4.320 4.470 -0.008 0.000 0.224 201 S C 2.117 176.632 174.600 -0.142 0.000 1.029 201 S CA 1.169 59.288 58.200 -0.136 0.000 0.988 201 S CB -0.049 63.095 63.200 -0.094 0.000 0.838 201 S HN 0.433 nan 8.310 nan 0.000 0.462 202 A N 1.788 124.509 122.820 -0.166 0.000 1.898 202 A HA 0.024 4.339 4.320 -0.008 0.000 0.216 202 A C 2.252 179.711 177.584 -0.208 0.000 1.181 202 A CA 1.505 53.442 52.037 -0.166 0.000 0.620 202 A CB -0.569 18.332 19.000 -0.164 0.000 0.819 202 A HN 0.542 nan 8.150 nan 0.000 0.442 203 M N -0.404 118.998 119.600 -0.329 0.000 2.296 203 M HA -0.083 4.392 4.480 -0.008 0.000 0.265 203 M C 2.418 178.642 176.300 -0.128 0.000 1.064 203 M CA 1.361 56.489 55.300 -0.286 0.000 1.109 203 M CB -1.296 31.040 32.600 -0.439 0.000 1.396 203 M HN 0.510 nan 8.290 nan 0.000 0.430 204 A N 0.140 122.877 122.820 -0.139 0.000 1.969 204 A HA -0.154 4.161 4.320 -0.008 0.000 0.218 204 A C 2.048 179.617 177.584 -0.025 0.000 1.169 204 A CA 1.443 53.425 52.037 -0.092 0.000 0.635 204 A CB -0.537 18.384 19.000 -0.131 0.000 0.810 204 A HN 0.555 nan 8.150 nan 0.000 0.445 205 E N -0.326 119.840 120.200 -0.056 0.000 2.106 205 E HA -0.126 4.219 4.350 -0.008 0.000 0.192 205 E C 1.789 178.367 176.600 -0.036 0.000 0.984 205 E CA 0.918 57.292 56.400 -0.044 0.000 0.806 205 E CB -0.179 29.485 29.700 -0.060 0.000 0.750 205 E HN 0.513 nan 8.360 nan 0.000 0.458 206 I N 0.509 121.052 120.570 -0.045 0.000 2.252 206 I HA -0.250 3.914 4.170 -0.008 0.000 0.245 206 I C 2.291 178.390 176.117 -0.029 0.000 1.102 206 I CA 1.288 62.554 61.300 -0.056 0.000 1.385 206 I CB -1.078 36.881 38.000 -0.069 0.000 1.064 206 I HN 0.162 nan 8.210 nan 0.000 0.414 207 Y N 2.324 122.562 120.300 -0.103 0.000 2.165 207 Y HA -0.271 4.275 4.550 -0.008 0.000 0.286 207 Y C 2.522 178.370 175.900 -0.086 0.000 1.155 207 Y CA 1.889 59.938 58.100 -0.085 0.000 1.164 207 Y CB -0.201 38.213 38.460 -0.077 0.000 0.978 207 Y HN 0.096 nan 8.280 nan 0.000 0.513 208 K N -0.952 119.518 120.400 0.118 0.000 2.280 208 K HA -0.100 4.215 4.320 -0.008 0.000 0.202 208 K C 1.930 178.483 176.600 -0.078 0.000 1.047 208 K CA 0.980 57.288 56.287 0.036 0.000 0.942 208 K CB -0.435 32.075 32.500 0.017 0.000 0.739 208 K HN 0.441 nan 8.250 nan 0.000 0.457 209 G N 0.658 109.383 108.800 -0.125 0.000 3.141 209 G HA2 0.083 4.038 3.960 -0.008 0.000 0.218 209 G HA3 0.083 4.038 3.960 -0.008 0.000 0.218 209 G C 0.244 174.969 174.900 -0.293 0.000 1.170 209 G CA -0.291 44.695 45.100 -0.190 0.000 0.769 209 G HN 0.026 nan 8.290 nan 0.000 0.546 210 L N 1.439 122.478 121.223 -0.307 0.000 2.331 210 L HA 0.286 4.621 4.340 -0.008 0.000 0.278 210 L C -1.950 174.724 176.870 -0.328 0.000 1.106 210 L CA -1.795 52.823 54.840 -0.370 0.000 0.824 210 L CB 1.312 43.146 42.059 -0.375 0.000 1.142 210 L HN -0.082 nan 8.230 nan 0.000 0.443 211 P HA 0.019 nan 4.420 nan 0.000 0.271 211 P C 0.100 177.352 177.300 -0.079 0.000 1.244 211 P CA -0.366 62.581 63.100 -0.256 0.000 0.793 211 P CB 0.587 32.084 31.700 -0.339 0.000 0.984 212 D N 0.488 120.869 120.400 -0.032 0.000 2.149 212 D HA -0.163 4.472 4.640 -0.008 0.000 0.198 212 D C 0.776 177.103 176.300 0.045 0.000 0.990 212 D CA 1.546 55.545 54.000 -0.001 0.000 0.839 212 D CB -0.388 40.415 40.800 0.006 0.000 0.948 212 D HN 0.549 nan 8.370 nan 0.000 0.460 213 D N -1.352 119.115 120.400 0.112 0.000 2.395 213 D HA -0.019 4.616 4.640 -0.008 0.000 0.226 213 D C -0.155 176.243 176.300 0.164 0.000 1.146 213 D CA -0.455 53.618 54.000 0.121 0.000 0.830 213 D CB -0.665 40.197 40.800 0.103 0.000 0.958 213 D HN 0.083 nan 8.370 nan 0.000 0.501 214 W N 0.881 122.105 121.300 -0.126 0.000 2.578 214 W HA 0.490 5.145 4.660 -0.009 0.000 0.353 214 W C 0.420 176.796 176.519 -0.238 0.000 1.088 214 W CA -0.701 56.539 57.345 -0.175 0.000 1.235 214 W CB 1.398 30.742 29.460 -0.195 0.000 1.362 214 W HN -0.414 nan 8.180 nan 0.000 0.592 215 K N 2.006 122.299 120.400 -0.179 0.000 2.328 215 K HA 0.608 4.923 4.320 -0.008 0.000 0.246 215 K C -1.675 174.628 176.600 -0.495 0.000 0.955 215 K CA -1.288 54.776 56.287 -0.371 0.000 0.817 215 K CB 2.158 34.306 32.500 -0.587 0.000 1.208 215 K HN 0.394 nan 8.250 nan 0.000 0.432 216 L N 2.596 123.588 121.223 -0.386 0.000 2.343 216 L HA 0.491 4.826 4.340 -0.008 0.000 0.278 216 L C -1.618 175.179 176.870 -0.122 0.000 0.996 216 L CA -0.326 54.374 54.840 -0.233 0.000 0.831 216 L CB 0.494 42.526 42.059 -0.044 0.000 1.232 216 L HN 0.300 nan 8.230 nan 0.000 0.413 217 F N 2.858 122.832 119.950 0.039 0.000 2.427 217 F HA 0.604 5.126 4.527 -0.009 0.000 0.346 217 F C 0.556 176.388 175.800 0.053 0.000 1.120 217 F CA -0.901 57.111 58.000 0.020 0.000 1.033 217 F CB 1.664 40.642 39.000 -0.037 0.000 1.126 217 F HN 0.536 nan 8.300 nan 0.000 0.462 218 S N 1.511 117.379 115.700 0.279 0.000 2.489 218 S HA 0.528 4.993 4.470 -0.008 0.000 0.291 218 S C -0.648 174.061 174.600 0.181 0.000 1.151 218 S CA -0.906 57.440 58.200 0.243 0.000 1.082 218 S CB 1.941 65.311 63.200 0.283 0.000 1.019 218 S HN 0.685 nan 8.310 nan 0.000 0.492 219 E N 2.878 123.187 120.200 0.181 0.000 2.129 219 E HA 0.201 4.546 4.350 -0.008 0.000 0.268 219 E C -0.188 176.528 176.600 0.193 0.000 0.900 219 E CA -0.766 55.691 56.400 0.094 0.000 0.755 219 E CB 0.561 30.308 29.700 0.078 0.000 1.117 219 E HN 0.910 nan 8.360 nan 0.000 0.410 220 H N 3.225 122.378 119.070 0.139 0.000 2.547 220 H HA 0.506 5.057 4.556 -0.008 0.000 0.362 220 H C -0.814 174.601 175.328 0.145 0.000 1.181 220 H CA -0.705 55.404 56.048 0.103 0.000 1.376 220 H CB 1.356 31.143 29.762 0.042 0.000 1.488 220 H HN 0.380 nan 8.280 nan 0.000 0.583 221 K N 2.623 123.124 120.400 0.169 0.000 2.571 221 K HA 0.093 4.408 4.320 -0.008 0.000 0.252 221 K C 0.640 177.218 176.600 -0.036 0.000 0.956 221 K CA -0.577 55.687 56.287 -0.038 0.000 0.822 221 K CB 2.577 34.984 32.500 -0.156 0.000 1.286 221 K HN 0.716 nan 8.250 nan 0.000 0.439 222 M N 3.369 122.949 119.600 -0.034 0.000 2.117 222 M HA -0.111 4.364 4.480 -0.008 0.000 0.262 222 M C -0.419 175.964 176.300 0.140 0.000 1.065 222 M CA 1.713 57.057 55.300 0.072 0.000 1.114 222 M CB 0.122 32.847 32.600 0.208 0.000 1.361 222 M HN 0.614 nan 8.290 nan 0.000 0.408 223 Y N -2.431 117.824 120.300 -0.076 0.000 2.713 223 Y HA 0.512 5.057 4.550 -0.009 0.000 0.335 223 Y C -1.126 174.711 175.900 -0.105 0.000 1.222 223 Y CA -1.719 56.330 58.100 -0.084 0.000 1.061 223 Y CB 0.281 38.752 38.460 0.018 0.000 1.314 223 Y HN 0.329 nan 8.280 nan 0.000 0.453 224 E N 1.655 121.734 120.200 -0.202 0.000 7.504 224 E HA -0.112 4.233 4.350 -0.008 0.000 0.337 224 E C -2.380 174.108 176.600 -0.186 0.000 0.701 224 E CA 0.446 56.649 56.400 -0.328 0.000 1.302 224 E CB 0.157 29.763 29.700 -0.158 0.000 0.927 224 E HN 0.655 nan 8.360 nan 0.000 0.263 225 P HA -0.032 nan 4.420 nan 0.000 0.226 225 P C 0.263 177.057 177.300 -0.842 0.000 1.153 225 P CA 1.210 64.049 63.100 -0.436 0.000 0.777 225 P CB 0.192 31.800 31.700 -0.153 0.000 0.794 226 A N -0.226 122.256 122.820 -0.564 0.000 2.362 226 A HA 0.389 4.704 4.320 -0.008 0.000 0.276 226 A C -0.033 177.260 177.584 -0.484 0.000 1.153 226 A CA -0.355 51.422 52.037 -0.434 0.000 0.813 226 A CB -0.354 18.534 19.000 -0.187 0.000 1.081 226 A HN -0.036 nan 8.150 nan 0.000 0.507 227 F N 1.185 121.164 119.950 0.048 0.000 2.653 227 F HA 0.198 4.720 4.527 -0.009 0.000 0.304 227 F C 0.931 176.755 175.800 0.040 0.000 1.092 227 F CA 0.112 58.136 58.000 0.041 0.000 1.279 227 F CB -0.100 38.899 39.000 -0.002 0.000 1.044 227 F HN 0.809 nan 8.300 nan 0.000 0.564 228 Y N -0.143 120.186 120.300 0.049 0.000 2.921 228 Y HA 0.355 4.899 4.550 -0.010 0.000 0.246 228 Y C 0.547 176.471 175.900 0.039 0.000 1.030 228 Y CA 0.306 58.428 58.100 0.036 0.000 1.338 228 Y CB 0.211 38.687 38.460 0.026 0.000 1.493 228 Y HN -0.150 nan 8.280 nan 0.000 0.452 229 S N -0.074 115.475 115.700 -0.252 0.000 2.569 229 S HA 0.758 5.223 4.470 -0.008 0.000 0.280 229 S C -1.050 173.455 174.600 -0.158 0.000 1.111 229 S CA -0.394 57.602 58.200 -0.340 0.000 0.887 229 S CB 2.187 65.218 63.200 -0.282 0.000 1.095 229 S HN 0.122 nan 8.310 nan 0.000 0.476 230 T N 2.231 116.659 114.554 -0.210 0.000 2.886 230 T HA 0.417 4.762 4.350 -0.008 0.000 0.292 230 T C 1.182 175.746 174.700 -0.226 0.000 1.012 230 T CA -0.621 61.376 62.100 -0.172 0.000 0.982 230 T CB 1.637 70.420 68.868 -0.143 0.000 1.018 230 T HN 0.514 nan 8.240 nan 0.000 0.451 231 V N 2.765 122.556 119.914 -0.204 0.000 2.255 231 V HA -0.073 4.042 4.120 -0.008 0.000 0.247 231 V C 1.250 177.106 176.094 -0.397 0.000 1.051 231 V CA 1.443 63.584 62.300 -0.265 0.000 1.018 231 V CB -0.191 31.509 31.823 -0.205 0.000 0.641 231 V HN 0.714 nan 8.190 nan 0.000 0.445 232 V N 3.131 122.835 119.914 -0.350 0.000 2.184 232 V HA 0.134 4.249 4.120 -0.008 0.000 0.262 232 V C 1.254 177.265 176.094 -0.138 0.000 1.209 232 V CA -0.023 62.109 62.300 -0.280 0.000 1.070 232 V CB 0.572 32.267 31.823 -0.214 0.000 1.244 232 V HN 0.626 nan 8.190 nan 0.000 0.477 233 Q N 2.140 121.821 119.800 -0.198 0.000 2.212 233 Q HA 0.004 4.339 4.340 -0.008 0.000 0.199 233 Q C 0.164 176.130 176.000 -0.057 0.000 0.950 233 Q CA 1.416 57.141 55.803 -0.130 0.000 0.863 233 Q CB 0.496 29.107 28.738 -0.213 0.000 0.944 233 Q HN 0.774 nan 8.270 nan 0.000 0.465 234 D N -1.960 118.359 120.400 -0.135 0.000 2.752 234 D HA 0.040 4.675 4.640 -0.008 0.000 0.313 234 D C 0.817 176.829 176.300 -0.479 0.000 1.225 234 D CA -0.510 53.359 54.000 -0.218 0.000 0.976 234 D CB -0.897 39.822 40.800 -0.135 0.000 1.443 234 D HN 0.128 nan 8.370 nan 0.000 0.515 235 W N 0.587 121.417 121.300 -0.784 0.000 2.465 235 W HA 0.135 4.792 4.660 -0.006 0.000 0.268 235 W C 1.000 177.396 176.519 -0.204 0.000 1.242 235 W CA 1.017 58.014 57.345 -0.580 0.000 1.248 235 W CB -1.217 28.025 29.460 -0.364 0.000 1.118 235 W HN 0.444 nan 8.180 nan 0.000 0.587 236 G N 1.602 109.804 108.800 -0.997 0.000 2.414 236 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.215 236 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.215 236 G C 1.502 176.144 174.900 -0.430 0.000 1.188 236 G CA 2.021 46.558 45.100 -0.938 0.000 0.783 236 G HN 0.283 nan 8.290 nan 0.000 0.537 237 T N 0.969 115.302 114.554 -0.368 0.000 2.821 237 T HA -0.122 4.223 4.350 -0.008 0.000 0.267 237 T C 2.346 176.992 174.700 -0.090 0.000 1.046 237 T CA 1.210 63.129 62.100 -0.301 0.000 1.139 237 T CB -0.263 68.320 68.868 -0.476 0.000 0.871 237 T HN 0.213 nan 8.240 nan 0.000 0.454 238 N N 0.502 119.168 118.700 -0.056 0.000 2.120 238 N HA -0.114 4.621 4.740 -0.008 0.000 0.188 238 N C 1.566 177.150 175.510 0.123 0.000 1.024 238 N CA 1.183 54.294 53.050 0.102 0.000 0.852 238 N CB -0.455 38.160 38.487 0.214 0.000 1.003 238 N HN 0.485 nan 8.380 nan 0.000 0.424 239 Y N 1.169 121.461 120.300 -0.014 0.000 2.181 239 Y HA -0.055 4.490 4.550 -0.009 0.000 0.288 239 Y C 2.159 178.062 175.900 0.005 0.000 1.146 239 Y CA 1.360 59.461 58.100 0.002 0.000 1.164 239 Y CB -0.395 37.993 38.460 -0.118 0.000 0.982 239 Y HN 0.044 nan 8.280 nan 0.000 0.515 240 L N -0.574 120.638 121.223 -0.018 0.000 2.079 240 L HA -0.268 4.067 4.340 -0.008 0.000 0.210 240 L C 2.294 179.161 176.870 -0.004 0.000 1.081 240 L CA 0.829 55.664 54.840 -0.007 0.000 0.752 240 L CB -0.609 41.543 42.059 0.154 0.000 0.896 240 L HN 0.290 nan 8.230 nan 0.000 0.433 241 I N 0.279 120.913 120.570 0.106 0.000 2.142 241 I HA -0.254 3.911 4.170 -0.008 0.000 0.240 241 I C 2.879 178.997 176.117 0.002 0.000 1.078 241 I CA 1.715 63.093 61.300 0.129 0.000 1.343 241 I CB -1.433 36.733 38.000 0.277 0.000 1.046 241 I HN 0.185 nan 8.210 nan 0.000 0.405 242 A N 0.075 122.877 122.820 -0.030 0.000 1.883 242 A HA -0.288 4.027 4.320 -0.008 0.000 0.217 242 A C 2.282 179.773 177.584 -0.154 0.000 1.186 242 A CA 2.091 54.098 52.037 -0.050 0.000 0.624 242 A CB -0.743 18.245 19.000 -0.020 0.000 0.822 242 A HN 0.440 nan 8.150 nan 0.000 0.444 243 Q N -0.545 119.046 119.800 -0.348 0.000 2.124 243 Q HA -0.100 4.235 4.340 -0.008 0.000 0.202 243 Q C 2.035 177.924 176.000 -0.185 0.000 0.977 243 Q CA 2.405 58.018 55.803 -0.317 0.000 0.850 243 Q CB -0.732 27.700 28.738 -0.509 0.000 0.901 243 Q HN 0.604 nan 8.270 nan 0.000 0.429 244 T N 0.468 114.919 114.554 -0.172 0.000 2.777 244 T HA -0.041 4.303 4.350 -0.008 0.000 0.266 244 T C 1.658 176.231 174.700 -0.211 0.000 1.040 244 T CA 1.212 63.217 62.100 -0.157 0.000 1.141 244 T CB -0.172 68.609 68.868 -0.145 0.000 0.868 244 T HN 0.213 nan 8.240 nan 0.000 0.444 245 L N 0.137 121.221 121.223 -0.231 0.000 2.056 245 L HA 0.220 4.555 4.340 -0.008 0.000 0.207 245 L C 1.512 177.967 176.870 -0.693 0.000 1.078 245 L CA 0.820 55.405 54.840 -0.424 0.000 0.749 245 L CB -0.649 41.259 42.059 -0.253 0.000 0.901 245 L HN 0.516 nan 8.230 nan 0.000 0.433 246 G N -2.044 106.564 108.800 -0.321 0.000 2.361 246 G HA2 -0.043 3.912 3.960 -0.008 0.000 0.331 246 G HA3 -0.043 3.912 3.960 -0.008 0.000 0.331 246 G C -2.513 172.453 174.900 0.110 0.000 1.324 246 G CA -0.223 44.780 45.100 -0.162 0.000 0.984 246 G HN -0.205 nan 8.290 nan 0.000 0.586 247 P HA -0.065 nan 4.420 nan 0.000 0.221 247 P C 1.156 178.568 177.300 0.187 0.000 1.145 247 P CA 1.197 64.393 63.100 0.160 0.000 0.795 247 P CB 0.113 31.890 31.700 0.128 0.000 0.775 248 K N -0.502 120.058 120.400 0.267 0.000 2.418 248 K HA 0.193 4.508 4.320 -0.008 0.000 0.195 248 K C 1.007 177.686 176.600 0.132 0.000 1.035 248 K CA 0.041 56.388 56.287 0.100 0.000 1.003 248 K CB 0.118 32.498 32.500 -0.200 0.000 0.793 248 K HN 0.077 nan 8.250 nan 0.000 0.494 249 A N 1.770 124.768 122.820 0.297 0.000 2.274 249 A HA 0.324 4.639 4.320 -0.008 0.000 0.309 249 A C -0.536 177.169 177.584 0.202 0.000 1.226 249 A CA -0.438 51.742 52.037 0.239 0.000 0.853 249 A CB 0.558 19.717 19.000 0.266 0.000 1.146 249 A HN 0.101 nan 8.150 nan 0.000 0.518 250 Q N 0.421 120.383 119.800 0.268 0.000 2.605 250 Q HA 0.496 4.831 4.340 -0.008 0.000 0.296 250 Q C -1.329 174.824 176.000 0.254 0.000 1.056 250 Q CA -0.842 55.122 55.803 0.268 0.000 0.778 250 Q CB 2.174 31.096 28.738 0.307 0.000 1.497 250 Q HN 0.763 nan 8.270 nan 0.000 0.443 251 C N 1.334 120.718 119.300 0.140 0.000 2.350 251 C HA 0.625 5.080 4.460 -0.008 0.000 0.348 251 C C -0.229 174.687 174.990 -0.124 0.000 1.260 251 C CA -0.666 58.408 59.018 0.094 0.000 1.966 251 C CB -0.215 27.636 27.740 0.185 0.000 2.380 251 C HN 0.640 nan 8.230 nan 0.000 0.535 252 L N 3.324 124.449 121.223 -0.163 0.000 2.296 252 L HA 0.678 5.013 4.340 -0.008 0.000 0.286 252 L C -0.776 175.852 176.870 -0.403 0.000 1.023 252 L CA -0.112 54.476 54.840 -0.421 0.000 0.812 252 L CB 1.067 42.849 42.059 -0.461 0.000 1.223 252 L HN 0.549 nan 8.230 nan 0.000 0.421 253 V N 4.331 123.944 119.914 -0.502 0.000 2.328 253 V HA 0.287 4.402 4.120 -0.008 0.000 0.278 253 V C -0.379 175.525 176.094 -0.317 0.000 1.021 253 V CA -0.570 61.519 62.300 -0.351 0.000 0.838 253 V CB 1.207 32.864 31.823 -0.277 0.000 0.999 253 V HN 0.654 nan 8.190 nan 0.000 0.447 254 D N 4.385 124.548 120.400 -0.396 0.000 2.329 254 D HA 0.297 4.932 4.640 -0.008 0.000 0.232 254 D C 1.135 177.331 176.300 -0.173 0.000 1.088 254 D CA -0.349 53.400 54.000 -0.418 0.000 0.835 254 D CB 1.743 41.919 40.800 -1.040 0.000 1.078 254 D HN 0.377 nan 8.370 nan 0.000 0.495 255 L N 2.971 124.193 121.223 -0.002 0.000 2.051 255 L HA -0.157 4.178 4.340 -0.008 0.000 0.214 255 L C 2.115 179.117 176.870 0.219 0.000 1.076 255 L CA 1.658 56.583 54.840 0.141 0.000 0.758 255 L CB -0.349 41.779 42.059 0.116 0.000 0.890 255 L HN 0.484 nan 8.230 nan 0.000 0.433 256 G N -2.448 106.416 108.800 0.107 0.000 3.181 256 G HA2 -0.050 3.905 3.960 -0.008 0.000 0.219 256 G HA3 -0.050 3.905 3.960 -0.008 0.000 0.219 256 G C 0.768 175.817 174.900 0.248 0.000 1.182 256 G CA -0.238 44.967 45.100 0.176 0.000 0.791 256 G HN 0.544 nan 8.290 nan 0.000 0.537 257 H N -0.459 118.565 119.070 -0.077 0.000 2.507 257 H HA 0.204 4.755 4.556 -0.008 0.000 0.294 257 H C -0.139 174.971 175.328 -0.363 0.000 1.064 257 H CA -0.478 55.405 56.048 -0.275 0.000 1.138 257 H CB 0.452 29.975 29.762 -0.398 0.000 1.515 257 H HN 0.399 nan 8.280 nan 0.000 0.547 258 H N -0.289 118.905 119.070 0.208 0.000 2.670 258 H HA 0.492 5.043 4.556 -0.008 0.000 0.361 258 H C -0.080 175.355 175.328 0.177 0.000 1.169 258 H CA -0.602 55.563 56.048 0.194 0.000 1.198 258 H CB 1.109 30.968 29.762 0.162 0.000 1.700 258 H HN 0.260 nan 8.280 nan 0.000 0.542 259 A N 1.982 124.968 122.820 0.276 0.000 2.448 259 A HA 0.251 4.566 4.320 -0.008 0.000 0.239 259 A C -2.152 175.537 177.584 0.176 0.000 1.080 259 A CA -1.055 51.105 52.037 0.204 0.000 0.779 259 A CB -0.589 18.498 19.000 0.144 0.000 1.026 259 A HN 0.536 nan 8.150 nan 0.000 0.499 260 P HA 0.068 nan 4.420 nan 0.000 0.264 260 P C -0.010 177.341 177.300 0.084 0.000 1.183 260 P CA 0.613 63.779 63.100 0.111 0.000 0.763 260 P CB 0.221 31.977 31.700 0.095 0.000 0.807 261 N N -1.280 117.460 118.700 0.066 0.000 2.936 261 N HA -0.136 4.599 4.740 -0.008 0.000 0.236 261 N C -0.385 175.147 175.510 0.037 0.000 0.930 261 N CA 1.188 54.264 53.050 0.044 0.000 0.966 261 N CB -2.365 36.145 38.487 0.039 0.000 1.090 261 N HN 0.385 nan 8.380 nan 0.000 0.592 262 T N 1.641 116.228 114.554 0.055 0.000 2.946 262 T HA -0.028 4.317 4.350 -0.008 0.000 0.311 262 T C 0.798 175.479 174.700 -0.032 0.000 1.063 262 T CA -0.053 62.067 62.100 0.034 0.000 1.139 262 T CB 0.581 69.496 68.868 0.079 0.000 0.994 262 T HN 0.153 nan 8.240 nan 0.000 0.547 263 N N 2.963 121.630 118.700 -0.055 0.000 2.555 263 N HA 0.125 4.860 4.740 -0.008 0.000 0.244 263 N C 1.007 176.413 175.510 -0.173 0.000 1.114 263 N CA -0.177 52.816 53.050 -0.094 0.000 0.963 263 N CB 0.013 38.453 38.487 -0.077 0.000 1.276 263 N HN 0.556 nan 8.380 nan 0.000 0.510 264 I N 1.865 122.307 120.570 -0.212 0.000 2.252 264 I HA -0.232 3.933 4.170 -0.008 0.000 0.245 264 I C 2.219 178.191 176.117 -0.241 0.000 1.102 264 I CA 0.771 61.878 61.300 -0.322 0.000 1.385 264 I CB -0.012 37.784 38.000 -0.340 0.000 1.064 264 I HN 0.536 nan 8.210 nan 0.000 0.414 265 E N 1.482 121.576 120.200 -0.177 0.000 2.204 265 E HA -0.300 4.045 4.350 -0.008 0.000 0.195 265 E C 2.086 178.583 176.600 -0.171 0.000 0.990 265 E CA 1.373 57.682 56.400 -0.152 0.000 0.821 265 E CB -0.639 28.967 29.700 -0.157 0.000 0.750 265 E HN 0.577 nan 8.360 nan 0.000 0.477 266 M N 0.471 119.953 119.600 -0.196 0.000 2.200 266 M HA -0.097 4.378 4.480 -0.008 0.000 0.265 266 M C 1.862 177.954 176.300 -0.347 0.000 1.066 266 M CA 1.081 56.254 55.300 -0.212 0.000 1.127 266 M CB 0.065 32.561 32.600 -0.173 0.000 1.379 266 M HN -0.032 nan 8.290 nan 0.000 0.420 267 I N 0.155 120.437 120.570 -0.480 0.000 2.208 267 I HA -0.216 3.949 4.170 -0.008 0.000 0.245 267 I C 2.439 178.239 176.117 -0.528 0.000 1.097 267 I CA 1.092 61.895 61.300 -0.828 0.000 1.363 267 I CB -1.650 35.879 38.000 -0.785 0.000 1.051 267 I HN 0.182 nan 8.210 nan 0.000 0.413 268 V N 1.378 121.128 119.914 -0.273 0.000 2.287 268 V HA -0.282 3.833 4.120 -0.008 0.000 0.248 268 V C 2.834 178.874 176.094 -0.090 0.000 1.053 268 V CA 1.900 64.136 62.300 -0.107 0.000 1.027 268 V CB -1.195 30.668 31.823 0.066 0.000 0.646 268 V HN 0.471 nan 8.190 nan 0.000 0.447 269 A N -0.186 122.561 122.820 -0.122 0.000 1.908 269 A HA -0.214 4.101 4.320 -0.008 0.000 0.218 269 A C 2.362 179.909 177.584 -0.062 0.000 1.181 269 A CA 1.618 53.601 52.037 -0.090 0.000 0.627 269 A CB -0.473 18.466 19.000 -0.101 0.000 0.818 269 A HN 0.417 nan 8.150 nan 0.000 0.445 270 R N -0.426 119.992 120.500 -0.138 0.000 2.073 270 R HA -0.059 4.276 4.340 -0.008 0.000 0.234 270 R C 2.124 178.506 176.300 0.136 0.000 1.134 270 R CA 1.367 57.447 56.100 -0.033 0.000 0.952 270 R CB -1.046 29.064 30.300 -0.316 0.000 0.850 270 R HN 0.593 nan 8.270 nan 0.000 0.433 271 L N 0.364 121.599 121.223 0.020 0.000 2.083 271 L HA -0.143 4.192 4.340 -0.008 0.000 0.209 271 L C 2.484 179.481 176.870 0.211 0.000 1.083 271 L CA 1.063 56.012 54.840 0.182 0.000 0.752 271 L CB -0.397 41.718 42.059 0.094 0.000 0.899 271 L HN 0.114 nan 8.230 nan 0.000 0.433 272 I N -0.579 120.073 120.570 0.137 0.000 2.179 272 I HA -0.334 3.831 4.170 -0.008 0.000 0.242 272 I C 2.717 178.900 176.117 0.110 0.000 1.088 272 I CA 1.324 62.718 61.300 0.155 0.000 1.357 272 I CB -0.304 37.742 38.000 0.077 0.000 1.051 272 I HN 0.385 nan 8.210 nan 0.000 0.409 273 Q N 0.796 120.635 119.800 0.065 0.000 2.135 273 Q HA -0.205 4.130 4.340 -0.008 0.000 0.204 273 Q C 1.439 177.301 176.000 -0.229 0.000 0.981 273 Q CA 1.833 57.582 55.803 -0.089 0.000 0.856 273 Q CB 0.018 28.690 28.738 -0.110 0.000 0.902 273 Q HN 0.469 nan 8.270 nan 0.000 0.425 274 F N -0.701 119.311 119.950 0.104 0.000 2.645 274 F HA 0.314 4.836 4.527 -0.007 0.000 0.300 274 F C 1.183 177.107 175.800 0.207 0.000 1.115 274 F CA 0.322 58.422 58.000 0.165 0.000 1.355 274 F CB 0.736 39.853 39.000 0.196 0.000 1.026 274 F HN 0.175 nan 8.300 nan 0.000 0.536 275 G N 0.907 109.857 108.800 0.251 0.000 2.283 275 G HA2 -0.323 3.632 3.960 -0.008 0.000 0.280 275 G HA3 -0.323 3.632 3.960 -0.008 0.000 0.280 275 G C 0.966 176.009 174.900 0.238 0.000 1.029 275 G CA 0.228 45.461 45.100 0.222 0.000 0.840 275 G HN 0.249 nan 8.290 nan 0.000 0.505 276 K N -0.895 119.671 120.400 0.276 0.000 2.564 276 K HA 0.266 4.581 4.320 -0.008 0.000 0.205 276 K C 0.523 177.214 176.600 0.151 0.000 1.053 276 K CA -0.565 55.866 56.287 0.241 0.000 1.072 276 K CB 0.660 33.360 32.500 0.332 0.000 0.822 276 K HN 0.379 nan 8.250 nan 0.000 0.497 277 L N 1.291 122.570 121.223 0.093 0.000 2.356 277 L HA 0.270 4.605 4.340 -0.008 0.000 0.282 277 L C 1.179 177.935 176.870 -0.189 0.000 1.132 277 L CA 0.196 54.995 54.840 -0.069 0.000 0.923 277 L CB 0.529 42.570 42.059 -0.031 0.000 1.278 277 L HN 0.229 nan 8.230 nan 0.000 0.436 278 G N 2.808 111.446 108.800 -0.270 0.000 2.403 278 G HA2 0.366 4.321 3.960 -0.008 0.000 0.216 278 G HA3 0.366 4.321 3.960 -0.008 0.000 0.216 278 G C 0.600 174.943 174.900 -0.927 0.000 1.154 278 G CA 0.691 45.495 45.100 -0.494 0.000 0.784 278 G HN 0.946 nan 8.290 nan 0.000 0.538 279 G N -2.033 106.220 108.800 -0.911 0.000 2.321 279 G HA2 0.460 4.415 3.960 -0.008 0.000 0.296 279 G HA3 0.460 4.415 3.960 -0.008 0.000 0.296 279 G C -1.885 172.473 174.900 -0.904 0.000 1.287 279 G CA -1.033 43.558 45.100 -0.849 0.000 0.846 279 G HN 0.052 nan 8.290 nan 0.000 0.508 280 F N -0.462 119.197 119.950 -0.485 0.000 2.593 280 F HA 0.640 5.162 4.527 -0.008 0.000 0.320 280 F C 0.140 175.756 175.800 -0.306 0.000 1.060 280 F CA -0.550 57.129 58.000 -0.534 0.000 0.940 280 F CB 2.639 41.065 39.000 -0.955 0.000 1.268 280 F HN 0.378 nan 8.300 nan 0.000 0.475 281 H N 2.000 120.901 119.070 -0.281 0.000 2.887 281 H HA 0.316 4.867 4.556 -0.008 0.000 0.300 281 H C -1.221 173.997 175.328 -0.184 0.000 1.038 281 H CA -0.714 55.234 56.048 -0.167 0.000 1.352 281 H CB 0.958 30.608 29.762 -0.187 0.000 1.473 281 H HN 0.331 nan 8.280 nan 0.000 0.503 282 F N 3.162 123.217 119.950 0.174 0.000 2.399 282 F HA 0.166 4.688 4.527 -0.008 0.000 0.342 282 F C 0.588 176.429 175.800 0.069 0.000 1.106 282 F CA -0.108 57.962 58.000 0.116 0.000 1.196 282 F CB 0.945 40.019 39.000 0.124 0.000 1.163 282 F HN 0.702 nan 8.300 nan 0.000 0.547 283 N N -0.577 118.287 118.700 0.275 0.000 3.717 283 N HA 0.290 5.025 4.740 -0.008 0.000 0.239 283 N C -2.237 173.365 175.510 0.153 0.000 1.388 283 N CA -0.996 52.153 53.050 0.166 0.000 0.828 283 N CB 0.894 39.437 38.487 0.094 0.000 1.468 283 N HN 0.310 nan 8.380 nan 0.000 0.445 284 D N -1.482 118.989 120.400 0.117 0.000 2.493 284 D HA 0.820 5.455 4.640 -0.008 0.000 0.239 284 D C -1.201 175.153 176.300 0.090 0.000 1.049 284 D CA -0.079 53.984 54.000 0.105 0.000 1.008 284 D CB 2.066 42.924 40.800 0.097 0.000 1.398 284 D HN 0.809 nan 8.370 nan 0.000 0.513 285 S N -0.215 115.531 115.700 0.076 0.000 2.587 285 S HA 0.412 4.877 4.470 -0.008 0.000 0.269 285 S C -0.077 174.525 174.600 0.003 0.000 1.154 285 S CA -0.778 57.463 58.200 0.068 0.000 0.824 285 S CB 2.429 65.687 63.200 0.097 0.000 1.118 285 S HN 0.476 nan 8.310 nan 0.000 0.462 286 K N -0.904 119.455 120.400 -0.068 0.000 2.550 286 K HA 0.343 4.657 4.320 -0.008 0.000 0.205 286 K C 0.146 176.464 176.600 -0.469 0.000 1.429 286 K CA 0.003 56.094 56.287 -0.327 0.000 0.997 286 K CB 0.180 32.344 32.500 -0.560 0.000 1.328 286 K HN 0.668 nan 8.250 nan 0.000 0.546 287 Y N -0.715 119.646 120.300 0.103 0.000 2.569 287 Y HA 0.407 4.952 4.550 -0.009 0.000 0.278 287 Y C 1.445 177.440 175.900 0.159 0.000 1.130 287 Y CA 0.313 58.483 58.100 0.117 0.000 1.280 287 Y CB 0.347 38.872 38.460 0.108 0.000 1.379 287 Y HN 0.102 nan 8.280 nan 0.000 0.508 288 G N -1.002 107.998 108.800 0.332 0.000 3.253 288 G HA2 0.172 4.126 3.960 -0.008 0.000 0.175 288 G HA3 0.172 4.126 3.960 -0.008 0.000 0.175 288 G C -1.285 173.708 174.900 0.155 0.000 1.098 288 G CA -0.283 44.987 45.100 0.282 0.000 0.790 288 G HN -0.047 nan 8.290 nan 0.000 0.648 289 D N 0.733 121.159 120.400 0.044 0.000 2.713 289 D HA 0.234 4.869 4.640 -0.008 0.000 0.229 289 D C 0.483 176.820 176.300 0.062 0.000 1.136 289 D CA -0.341 53.677 54.000 0.029 0.000 1.010 289 D CB 0.017 40.744 40.800 -0.121 0.000 1.084 289 D HN 0.144 nan 8.370 nan 0.000 0.495 290 D N 1.002 121.467 120.400 0.108 0.000 2.264 290 D HA -0.125 4.510 4.640 -0.008 0.000 0.208 290 D C 0.311 176.657 176.300 0.077 0.000 0.966 290 D CA 0.422 54.492 54.000 0.116 0.000 0.864 290 D CB 0.004 40.899 40.800 0.157 0.000 0.933 290 D HN 0.415 nan 8.370 nan 0.000 0.499 291 D N -0.078 120.358 120.400 0.061 0.000 2.751 291 D HA -0.178 4.457 4.640 -0.008 0.000 0.233 291 D C 0.050 176.354 176.300 0.008 0.000 1.149 291 D CA 0.377 54.393 54.000 0.027 0.000 0.682 291 D CB -1.265 39.536 40.800 0.002 0.000 1.068 291 D HN 0.327 nan 8.370 nan 0.000 0.429 292 L N 0.079 121.333 121.223 0.052 0.000 2.468 292 L HA 0.200 4.535 4.340 -0.008 0.000 0.254 292 L C 0.956 177.877 176.870 0.085 0.000 1.171 292 L CA -0.622 54.258 54.840 0.066 0.000 0.809 292 L CB 0.384 42.495 42.059 0.087 0.000 1.155 292 L HN -0.193 nan 8.230 nan 0.000 0.473 293 D N 1.319 121.788 120.400 0.115 0.000 2.531 293 D HA 0.187 4.822 4.640 -0.008 0.000 0.239 293 D C 0.179 176.543 176.300 0.106 0.000 1.144 293 D CA 0.254 54.332 54.000 0.131 0.000 0.869 293 D CB 0.619 41.490 40.800 0.118 0.000 1.160 293 D HN 0.583 nan 8.370 nan 0.000 0.484 294 A N 2.264 125.151 122.820 0.113 0.000 2.567 294 A HA 0.416 4.731 4.320 -0.008 0.000 0.240 294 A C 1.693 179.328 177.584 0.084 0.000 1.053 294 A CA 0.476 52.582 52.037 0.114 0.000 0.755 294 A CB -0.321 18.745 19.000 0.111 0.000 0.978 294 A HN 0.998 nan 8.150 nan 0.000 0.507 295 G N 0.984 109.843 108.800 0.098 0.000 2.189 295 G HA2 -0.090 3.865 3.960 -0.008 0.000 0.267 295 G HA3 -0.090 3.865 3.960 -0.008 0.000 0.267 295 G C 1.148 176.096 174.900 0.080 0.000 0.975 295 G CA 1.209 46.364 45.100 0.092 0.000 0.644 295 G HN 2.070 nan 8.290 nan 0.000 0.537 296 A N -0.537 122.327 122.820 0.073 0.000 2.066 296 A HA 0.432 4.747 4.320 -0.008 0.000 0.218 296 A C 2.188 179.809 177.584 0.061 0.000 1.157 296 A CA 1.862 53.937 52.037 0.063 0.000 0.670 296 A CB -0.150 18.889 19.000 0.066 0.000 0.804 296 A HN 0.524 nan 8.150 nan 0.000 0.453 297 I N -1.544 119.064 120.570 0.064 0.000 3.366 297 I HA 0.149 4.314 4.170 -0.008 0.000 0.267 297 I C 0.335 176.485 176.117 0.054 0.000 1.149 297 I CA 0.730 62.059 61.300 0.048 0.000 1.436 297 I CB -0.786 37.233 38.000 0.032 0.000 1.379 297 I HN 0.218 nan 8.210 nan 0.000 0.460 298 E N 2.357 122.600 120.200 0.072 0.000 3.108 298 E HA 0.193 4.538 4.350 -0.008 0.000 0.228 298 E C -1.791 174.885 176.600 0.126 0.000 1.176 298 E CA -1.431 55.021 56.400 0.088 0.000 0.881 298 E CB 1.754 31.494 29.700 0.066 0.000 1.354 298 E HN 0.121 nan 8.360 nan 0.000 0.400 299 P HA -0.211 nan 4.420 nan 0.000 0.218 299 P C 1.183 178.654 177.300 0.285 0.000 1.149 299 P CA 0.974 64.214 63.100 0.233 0.000 0.817 299 P CB 0.245 32.103 31.700 0.263 0.000 0.785 300 Y N 1.848 122.137 120.300 -0.019 0.000 2.200 300 Y HA -0.107 4.438 4.550 -0.008 0.000 0.290 300 Y C 2.888 178.757 175.900 -0.052 0.000 1.137 300 Y CA 1.199 59.106 58.100 -0.321 0.000 1.163 300 Y CB -0.854 37.335 38.460 -0.451 0.000 0.988 300 Y HN -0.216 nan 8.280 nan 0.000 0.518 301 R N -0.309 120.194 120.500 0.004 0.000 2.091 301 R HA -0.194 4.141 4.340 -0.008 0.000 0.238 301 R C 2.166 178.454 176.300 -0.021 0.000 1.136 301 R CA 1.738 57.802 56.100 -0.060 0.000 0.959 301 R CB -0.669 29.632 30.300 0.002 0.000 0.856 301 R HN 0.413 nan 8.270 nan 0.000 0.437 302 L N 0.458 121.733 121.223 0.087 0.000 2.046 302 L HA -0.119 4.216 4.340 -0.008 0.000 0.208 302 L C 2.009 179.005 176.870 0.210 0.000 1.077 302 L CA 1.681 56.617 54.840 0.160 0.000 0.747 302 L CB -0.741 41.435 42.059 0.196 0.000 0.896 302 L HN 0.278 nan 8.230 nan 0.000 0.432 303 F N -0.486 119.487 119.950 0.038 0.000 2.134 303 F HA -0.186 4.336 4.527 -0.008 0.000 0.299 303 F C 1.985 177.740 175.800 -0.074 0.000 1.097 303 F CA 1.643 59.665 58.000 0.036 0.000 1.264 303 F CB -0.317 38.706 39.000 0.040 0.000 1.001 303 F HN 0.042 nan 8.300 nan 0.000 0.479 304 L N -0.534 120.471 121.223 -0.363 0.000 2.141 304 L HA -0.182 4.153 4.340 -0.008 0.000 0.209 304 L C 2.353 179.025 176.870 -0.330 0.000 1.094 304 L CA 0.713 55.268 54.840 -0.476 0.000 0.763 304 L CB -0.767 41.041 42.059 -0.418 0.000 0.908 304 L HN 0.073 nan 8.230 nan 0.000 0.437 305 V N -0.748 119.034 119.914 -0.220 0.000 2.307 305 V HA -0.256 3.859 4.120 -0.008 0.000 0.245 305 V C 2.189 178.112 176.094 -0.285 0.000 1.045 305 V CA 1.754 63.923 62.300 -0.219 0.000 1.024 305 V CB -0.508 31.185 31.823 -0.217 0.000 0.651 305 V HN 0.223 nan 8.190 nan 0.000 0.449 306 F N 0.897 120.711 119.950 -0.226 0.000 2.293 306 F HA -0.112 4.410 4.527 -0.008 0.000 0.300 306 F C 2.257 177.904 175.800 -0.255 0.000 1.086 306 F CA 1.635 59.520 58.000 -0.192 0.000 1.375 306 F CB -0.584 38.302 39.000 -0.190 0.000 1.045 306 F HN 0.246 nan 8.300 nan 0.000 0.516 307 N N 0.316 118.822 118.700 -0.322 0.000 2.166 307 N HA -0.180 4.555 4.740 -0.008 0.000 0.186 307 N C 1.720 177.118 175.510 -0.188 0.000 1.019 307 N CA 1.452 54.280 53.050 -0.369 0.000 0.856 307 N CB -0.092 38.056 38.487 -0.565 0.000 0.993 307 N HN 0.069 nan 8.380 nan 0.000 0.426 308 E N 0.224 120.323 120.200 -0.168 0.000 2.107 308 E HA -0.067 4.278 4.350 -0.008 0.000 0.191 308 E C 2.083 178.628 176.600 -0.091 0.000 0.982 308 E CA 0.504 56.831 56.400 -0.121 0.000 0.809 308 E CB -0.242 29.398 29.700 -0.101 0.000 0.756 308 E HN 0.488 nan 8.360 nan 0.000 0.459 309 L N 0.237 121.456 121.223 -0.008 0.000 2.056 309 L HA -0.119 4.216 4.340 -0.008 0.000 0.207 309 L C 2.459 179.407 176.870 0.129 0.000 1.078 309 L CA 0.697 55.631 54.840 0.157 0.000 0.749 309 L CB -0.405 41.823 42.059 0.282 0.000 0.901 309 L HN -0.026 nan 8.230 nan 0.000 0.433 310 V N -0.269 119.720 119.914 0.125 0.000 2.548 310 V HA -0.248 3.867 4.120 -0.008 0.000 0.249 310 V C 2.090 178.177 176.094 -0.012 0.000 1.055 310 V CA 1.838 64.202 62.300 0.106 0.000 1.065 310 V CB -0.361 31.494 31.823 0.053 0.000 0.681 310 V HN 0.436 nan 8.190 nan 0.000 0.462 311 D N 0.566 120.920 120.400 -0.076 0.000 2.117 311 D HA -0.119 4.516 4.640 -0.008 0.000 0.198 311 D C 2.157 178.361 176.300 -0.161 0.000 0.982 311 D CA 1.425 55.364 54.000 -0.101 0.000 0.828 311 D CB -0.086 40.650 40.800 -0.107 0.000 0.967 311 D HN 0.343 nan 8.370 nan 0.000 0.464 312 A N 0.422 123.061 122.820 -0.302 0.000 1.908 312 A HA -0.218 4.097 4.320 -0.008 0.000 0.218 312 A C 2.074 179.435 177.584 -0.372 0.000 1.181 312 A CA 1.835 53.565 52.037 -0.512 0.000 0.627 312 A CB -0.647 17.628 19.000 -1.209 0.000 0.818 312 A HN 0.373 nan 8.150 nan 0.000 0.445 313 E N -0.131 119.934 120.200 -0.225 0.000 2.047 313 E HA -0.050 4.295 4.350 -0.008 0.000 0.191 313 E C 2.353 178.967 176.600 0.023 0.000 0.987 313 E CA 0.873 57.297 56.400 0.040 0.000 0.799 313 E CB -0.381 29.441 29.700 0.203 0.000 0.752 313 E HN 0.586 nan 8.360 nan 0.000 0.449 314 A N 2.317 125.135 122.820 -0.004 0.000 1.927 314 A HA -0.250 4.065 4.320 -0.008 0.000 0.220 314 A C 2.100 179.676 177.584 -0.013 0.000 1.185 314 A CA 2.011 54.045 52.037 -0.004 0.000 0.639 314 A CB -0.720 18.268 19.000 -0.019 0.000 0.820 314 A HN 0.292 nan 8.150 nan 0.000 0.451 315 R N -0.916 119.562 120.500 -0.038 0.000 2.356 315 R HA 0.355 4.690 4.340 -0.008 0.000 0.234 315 R C 0.901 177.189 176.300 -0.020 0.000 0.929 315 R CA 0.464 56.544 56.100 -0.034 0.000 1.084 315 R CB -0.852 29.416 30.300 -0.053 0.000 1.105 315 R HN 0.718 nan 8.270 nan 0.000 0.515 316 G N 1.631 110.431 108.800 -0.000 0.000 2.393 316 G HA2 -0.262 3.693 3.960 -0.008 0.000 0.299 316 G HA3 -0.262 3.693 3.960 -0.008 0.000 0.299 316 G C 0.116 175.034 174.900 0.031 0.000 0.990 316 G CA 0.298 45.418 45.100 0.033 0.000 1.118 316 G HN 0.223 nan 8.290 nan 0.000 0.513 317 V N 1.052 120.968 119.914 0.003 0.000 2.599 317 V HA 0.145 4.260 4.120 -0.008 0.000 0.300 317 V C 1.369 177.524 176.094 0.102 0.000 1.034 317 V CA 0.642 62.949 62.300 0.011 0.000 1.115 317 V CB 0.690 32.470 31.823 -0.071 0.000 0.934 317 V HN 0.785 nan 8.190 nan 0.000 0.485 318 K N 3.882 124.328 120.400 0.077 0.000 2.382 318 K HA 0.436 4.751 4.320 -0.008 0.000 0.275 318 K C 0.957 177.641 176.600 0.141 0.000 1.009 318 K CA 0.248 56.593 56.287 0.096 0.000 0.970 318 K CB 0.356 32.890 32.500 0.058 0.000 0.934 318 K HN 1.059 nan 8.250 nan 0.000 0.479 319 G N 2.211 111.098 108.800 0.145 0.000 2.166 319 G HA2 -0.320 3.635 3.960 -0.008 0.000 0.260 319 G HA3 -0.320 3.635 3.960 -0.008 0.000 0.260 319 G C -0.419 174.613 174.900 0.220 0.000 0.986 319 G CA 0.296 45.490 45.100 0.157 0.000 0.683 319 G HN 0.702 nan 8.290 nan 0.000 0.527 320 F N 2.016 122.028 119.950 0.104 0.000 2.421 320 F HA 0.622 5.144 4.527 -0.009 0.000 0.358 320 F C 0.464 176.389 175.800 0.209 0.000 1.115 320 F CA -0.561 57.516 58.000 0.127 0.000 1.160 320 F CB 0.438 39.504 39.000 0.109 0.000 1.123 320 F HN 0.264 nan 8.300 nan 0.000 0.508 321 H N 7.553 126.283 119.070 -0.567 0.000 3.287 321 H HA 0.171 4.722 4.556 -0.008 0.000 0.279 321 H C -2.865 172.211 175.328 -0.420 0.000 1.357 321 H CA -1.162 54.598 56.048 -0.481 0.000 1.444 321 H CB 0.745 30.403 29.762 -0.172 0.000 2.345 321 H HN 0.467 nan 8.280 nan 0.000 0.651 322 P HA 0.269 nan 4.420 nan 0.000 0.275 322 P C -0.283 176.563 177.300 -0.755 0.000 1.228 322 P CA -0.366 62.362 63.100 -0.621 0.000 0.786 322 P CB 1.613 33.032 31.700 -0.468 0.000 0.927 323 A N 2.825 125.267 122.820 -0.630 0.000 2.309 323 A HA 0.404 4.719 4.320 -0.008 0.000 0.298 323 A C -0.479 176.839 177.584 -0.444 0.000 1.165 323 A CA -0.418 51.342 52.037 -0.462 0.000 0.821 323 A CB -0.205 18.650 19.000 -0.241 0.000 1.102 323 A HN 0.678 nan 8.150 nan 0.000 0.500 324 H N 0.834 119.908 119.070 0.007 0.000 2.459 324 H HA 0.669 5.220 4.556 -0.008 0.000 0.332 324 H C -0.323 175.123 175.328 0.195 0.000 1.094 324 H CA -0.111 56.060 56.048 0.205 0.000 1.224 324 H CB 1.494 31.427 29.762 0.286 0.000 1.449 324 H HN 0.668 nan 8.280 nan 0.000 0.484 325 M N 2.730 122.554 119.600 0.373 0.000 2.484 325 M HA 0.407 4.882 4.480 -0.008 0.000 0.289 325 M C -1.066 175.394 176.300 0.266 0.000 1.206 325 M CA -0.522 54.930 55.300 0.254 0.000 0.892 325 M CB 2.827 35.546 32.600 0.199 0.000 1.712 325 M HN 0.373 nan 8.290 nan 0.000 0.462 326 I N 1.429 122.078 120.570 0.131 0.000 2.353 326 I HA 0.272 4.437 4.170 -0.008 0.000 0.293 326 I C -0.694 175.363 176.117 -0.100 0.000 0.992 326 I CA -0.119 61.242 61.300 0.102 0.000 1.268 326 I CB 1.077 39.121 38.000 0.074 0.000 1.387 326 I HN 0.567 nan 8.210 nan 0.000 0.478 327 D N 6.897 127.248 120.400 -0.081 0.000 2.408 327 D HA 0.357 4.992 4.640 -0.008 0.000 0.261 327 D C -0.876 175.422 176.300 -0.004 0.000 1.190 327 D CA -0.202 53.735 54.000 -0.104 0.000 0.910 327 D CB 0.757 41.398 40.800 -0.264 0.000 1.097 327 D HN 0.472 nan 8.370 nan 0.000 0.522 328 Q N 1.349 121.125 119.800 -0.040 0.000 2.544 328 Q HA 0.566 4.901 4.340 -0.008 0.000 0.291 328 Q C -0.711 175.123 176.000 -0.277 0.000 1.068 328 Q CA -1.115 54.610 55.803 -0.129 0.000 0.785 328 Q CB 2.576 31.239 28.738 -0.125 0.000 1.481 328 Q HN 0.037 nan 8.270 nan 0.000 0.430 329 K N 1.235 121.391 120.400 -0.406 0.000 2.427 329 K HA 0.443 4.758 4.320 -0.008 0.000 0.252 329 K C -1.531 174.743 176.600 -0.542 0.000 0.931 329 K CA -0.599 55.485 56.287 -0.338 0.000 0.793 329 K CB 1.755 34.212 32.500 -0.071 0.000 1.211 329 K HN 0.633 nan 8.250 nan 0.000 0.426 330 H N 1.417 120.528 119.070 0.067 0.000 2.718 330 H HA 0.297 4.848 4.556 -0.008 0.000 0.295 330 H C 0.377 175.753 175.328 0.080 0.000 1.051 330 H CA -0.539 55.546 56.048 0.062 0.000 1.260 330 H CB 0.753 30.539 29.762 0.039 0.000 1.403 330 H HN 0.446 nan 8.280 nan 0.000 0.488 331 N N 1.767 120.557 118.700 0.149 0.000 2.405 331 N HA -0.042 4.693 4.740 -0.008 0.000 0.175 331 N C 0.998 176.608 175.510 0.167 0.000 1.051 331 N CA 0.689 53.835 53.050 0.160 0.000 0.899 331 N CB 0.949 39.530 38.487 0.157 0.000 1.000 331 N HN 0.485 nan 8.380 nan 0.000 0.451 332 V N -2.350 117.647 119.914 0.138 0.000 3.111 332 V HA 0.437 4.552 4.120 -0.008 0.000 0.343 332 V C 0.078 176.224 176.094 0.087 0.000 1.417 332 V CA -0.258 62.102 62.300 0.099 0.000 1.142 332 V CB -0.200 31.663 31.823 0.067 0.000 1.114 332 V HN 0.147 nan 8.190 nan 0.000 0.520 333 T N -3.713 110.905 114.554 0.107 0.000 2.812 333 T HA 0.468 4.813 4.350 -0.008 0.000 0.294 333 T C -1.158 173.584 174.700 0.070 0.000 1.159 333 T CA -0.330 61.817 62.100 0.078 0.000 1.008 333 T CB 2.144 71.052 68.868 0.067 0.000 1.289 333 T HN 0.170 nan 8.240 nan 0.000 0.514 334 D N 1.282 121.707 120.400 0.042 0.000 2.358 334 D HA 0.230 4.865 4.640 -0.008 0.000 0.258 334 D C -1.538 174.717 176.300 -0.074 0.000 1.223 334 D CA -1.886 52.135 54.000 0.035 0.000 0.886 334 D CB 1.417 42.267 40.800 0.084 0.000 1.120 334 D HN 0.116 nan 8.370 nan 0.000 0.482 335 P HA -0.168 nan 4.420 nan 0.000 0.216 335 P C 1.648 178.718 177.300 -0.383 0.000 1.153 335 P CA 0.681 63.626 63.100 -0.259 0.000 0.858 335 P CB 0.315 31.994 31.700 -0.034 0.000 0.789 336 I N -0.256 120.155 120.570 -0.265 0.000 2.252 336 I HA -0.185 3.980 4.170 -0.008 0.000 0.245 336 I C 2.085 177.914 176.117 -0.480 0.000 1.102 336 I CA 1.634 62.710 61.300 -0.374 0.000 1.385 336 I CB -1.512 36.225 38.000 -0.437 0.000 1.064 336 I HN 0.140 nan 8.210 nan 0.000 0.414 337 E N 0.437 120.353 120.200 -0.472 0.000 2.077 337 E HA -0.155 4.190 4.350 -0.008 0.000 0.193 337 E C 2.356 178.808 176.600 -0.246 0.000 0.989 337 E CA 1.448 57.635 56.400 -0.355 0.000 0.800 337 E CB -0.094 29.491 29.700 -0.191 0.000 0.746 337 E HN 0.318 nan 8.360 nan 0.000 0.452 338 S N 0.962 116.498 115.700 -0.273 0.000 2.368 338 S HA -0.091 4.374 4.470 -0.008 0.000 0.225 338 S C 2.022 176.484 174.600 -0.230 0.000 1.030 338 S CA 0.744 58.805 58.200 -0.233 0.000 0.999 338 S CB -0.131 62.898 63.200 -0.285 0.000 0.844 338 S HN 0.171 nan 8.310 nan 0.000 0.459 339 L N 0.799 121.813 121.223 -0.348 0.000 2.093 339 L HA -0.080 4.255 4.340 -0.008 0.000 0.208 339 L C 2.135 178.924 176.870 -0.134 0.000 1.085 339 L CA 0.953 55.676 54.840 -0.194 0.000 0.755 339 L CB -0.484 41.451 42.059 -0.207 0.000 0.904 339 L HN 0.317 nan 8.230 nan 0.000 0.435 340 I N -0.014 120.451 120.570 -0.175 0.000 2.142 340 I HA -0.309 3.856 4.170 -0.008 0.000 0.240 340 I C 2.073 178.138 176.117 -0.087 0.000 1.078 340 I CA 1.345 62.564 61.300 -0.135 0.000 1.343 340 I CB -0.334 37.561 38.000 -0.174 0.000 1.046 340 I HN 0.325 nan 8.210 nan 0.000 0.405 341 N N 0.326 118.975 118.700 -0.084 0.000 2.381 341 N HA -0.098 4.637 4.740 -0.008 0.000 0.182 341 N C 1.928 177.418 175.510 -0.033 0.000 1.025 341 N CA 0.955 53.975 53.050 -0.050 0.000 0.888 341 N CB -0.145 38.318 38.487 -0.039 0.000 0.965 341 N HN 0.193 nan 8.380 nan 0.000 0.438 342 S N 0.304 115.989 115.700 -0.025 0.000 2.371 342 S HA 0.044 4.509 4.470 -0.008 0.000 0.224 342 S C 2.036 176.624 174.600 -0.020 0.000 1.029 342 S CA 0.856 59.059 58.200 0.004 0.000 0.978 342 S CB -0.191 63.039 63.200 0.051 0.000 0.833 342 S HN 0.471 nan 8.310 nan 0.000 0.466 343 A N 2.195 125.001 122.820 -0.023 0.000 1.972 343 A HA -0.140 4.175 4.320 -0.008 0.000 0.219 343 A C 1.828 179.385 177.584 -0.044 0.000 1.169 343 A CA 1.525 53.551 52.037 -0.018 0.000 0.635 343 A CB -0.776 18.220 19.000 -0.005 0.000 0.810 343 A HN 0.613 nan 8.150 nan 0.000 0.446 344 N N -0.584 118.087 118.700 -0.049 0.000 2.106 344 N HA -0.139 4.596 4.740 -0.008 0.000 0.188 344 N C 1.570 177.024 175.510 -0.093 0.000 1.029 344 N CA 1.101 54.115 53.050 -0.060 0.000 0.848 344 N CB -0.126 38.333 38.487 -0.048 0.000 1.007 344 N HN 0.362 nan 8.380 nan 0.000 0.423 345 E N 1.092 121.243 120.200 -0.081 0.000 2.153 345 E HA -0.113 4.232 4.350 -0.008 0.000 0.194 345 E C 2.026 178.521 176.600 -0.174 0.000 0.988 345 E CA 0.639 56.986 56.400 -0.088 0.000 0.811 345 E CB -0.128 29.551 29.700 -0.034 0.000 0.746 345 E HN 0.487 nan 8.360 nan 0.000 0.466 346 I N 0.425 120.861 120.570 -0.224 0.000 2.202 346 I HA -0.238 3.927 4.170 -0.008 0.000 0.242 346 I C 2.572 178.289 176.117 -0.667 0.000 1.091 346 I CA 0.975 62.023 61.300 -0.421 0.000 1.368 346 I CB -0.196 37.588 38.000 -0.361 0.000 1.058 346 I HN -0.021 nan 8.210 nan 0.000 0.410 347 R N 0.188 120.438 120.500 -0.417 0.000 2.115 347 R HA -0.131 4.204 4.340 -0.008 0.000 0.230 347 R C 2.427 178.511 176.300 -0.360 0.000 1.111 347 R CA 0.891 56.743 56.100 -0.412 0.000 0.976 347 R CB -0.259 29.949 30.300 -0.152 0.000 0.870 347 R HN 0.320 nan 8.270 nan 0.000 0.445 348 R N 0.612 120.946 120.500 -0.276 0.000 2.070 348 R HA -0.122 4.213 4.340 -0.008 0.000 0.233 348 R C 2.126 178.294 176.300 -0.220 0.000 1.137 348 R CA 1.644 57.624 56.100 -0.199 0.000 0.945 348 R CB -0.242 29.978 30.300 -0.132 0.000 0.845 348 R HN 0.188 nan 8.270 nan 0.000 0.430 349 A N 0.053 122.705 122.820 -0.280 0.000 1.902 349 A HA -0.225 4.090 4.320 -0.008 0.000 0.217 349 A C 2.017 179.349 177.584 -0.420 0.000 1.181 349 A CA 1.380 53.308 52.037 -0.181 0.000 0.623 349 A CB -0.878 18.044 19.000 -0.129 0.000 0.818 349 A HN 0.624 nan 8.150 nan 0.000 0.443 350 Y N 0.740 120.336 120.300 -1.174 0.000 2.145 350 Y HA -0.101 4.444 4.550 -0.008 0.000 0.286 350 Y C 2.663 178.287 175.900 -0.460 0.000 1.145 350 Y CA 1.190 58.625 58.100 -1.109 0.000 1.148 350 Y CB -0.803 36.732 38.460 -1.542 0.000 0.981 350 Y HN 0.301 nan 8.280 nan 0.000 0.507 351 A N 0.232 122.774 122.820 -0.463 0.000 1.908 351 A HA -0.275 4.040 4.320 -0.008 0.000 0.218 351 A C 2.125 179.573 177.584 -0.227 0.000 1.181 351 A CA 2.090 53.908 52.037 -0.364 0.000 0.627 351 A CB -0.822 18.051 19.000 -0.211 0.000 0.818 351 A HN 0.688 nan 8.150 nan 0.000 0.445 352 Q N -0.741 119.001 119.800 -0.097 0.000 2.124 352 Q HA -0.066 4.269 4.340 -0.008 0.000 0.202 352 Q C 2.391 178.543 176.000 0.254 0.000 0.977 352 Q CA 1.319 57.166 55.803 0.074 0.000 0.850 352 Q CB -0.399 28.420 28.738 0.134 0.000 0.901 352 Q HN 0.688 nan 8.270 nan 0.000 0.429 353 A N 0.869 123.798 122.820 0.183 0.000 1.972 353 A HA -0.143 4.172 4.320 -0.008 0.000 0.219 353 A C 2.011 179.563 177.584 -0.053 0.000 1.169 353 A CA 1.019 53.079 52.037 0.039 0.000 0.635 353 A CB -0.589 18.335 19.000 -0.127 0.000 0.810 353 A HN 0.300 nan 8.150 nan 0.000 0.446 354 L N -0.634 120.471 121.223 -0.196 0.000 2.275 354 L HA -0.099 4.236 4.340 -0.008 0.000 0.215 354 L C 2.114 178.927 176.870 -0.095 0.000 1.119 354 L CA 0.572 55.287 54.840 -0.208 0.000 0.790 354 L CB -0.374 41.469 42.059 -0.361 0.000 0.919 354 L HN 0.381 nan 8.230 nan 0.000 0.443 355 L N -0.824 120.371 121.223 -0.048 0.000 2.395 355 L HA 0.002 4.337 4.340 -0.008 0.000 0.218 355 L C 0.844 177.730 176.870 0.026 0.000 1.130 355 L CA -0.198 54.632 54.840 -0.018 0.000 0.826 355 L CB -0.194 41.854 42.059 -0.019 0.000 0.941 355 L HN -0.034 nan 8.230 nan 0.000 0.451 356 V N 1.425 121.380 119.914 0.068 0.000 2.557 356 V HA -0.136 3.979 4.120 -0.008 0.000 0.301 356 V C 0.522 176.644 176.094 0.047 0.000 1.026 356 V CA 0.191 62.546 62.300 0.091 0.000 1.137 356 V CB 0.443 32.332 31.823 0.111 0.000 0.917 356 V HN 0.162 nan 8.190 nan 0.000 0.484 357 D N 5.684 126.117 120.400 0.054 0.000 2.416 357 D HA 0.066 4.701 4.640 -0.008 0.000 0.240 357 D C 1.378 177.695 176.300 0.030 0.000 1.250 357 D CA -0.265 53.755 54.000 0.033 0.000 0.967 357 D CB 0.487 41.312 40.800 0.041 0.000 1.059 357 D HN 0.357 nan 8.370 nan 0.000 0.512 358 R N 2.871 123.378 120.500 0.011 0.000 2.105 358 R HA -0.133 4.202 4.340 -0.008 0.000 0.239 358 R C 1.772 178.064 176.300 -0.013 0.000 1.135 358 R CA 1.200 57.301 56.100 0.002 0.000 0.967 358 R CB -0.782 29.512 30.300 -0.009 0.000 0.861 358 R HN 0.482 nan 8.270 nan 0.000 0.442 359 A N 1.255 124.061 122.820 -0.024 0.000 1.873 359 A HA -0.031 4.284 4.320 -0.008 0.000 0.215 359 A C 2.430 179.962 177.584 -0.087 0.000 1.186 359 A CA 1.761 53.768 52.037 -0.049 0.000 0.616 359 A CB -0.606 18.366 19.000 -0.047 0.000 0.823 359 A HN 0.335 nan 8.150 nan 0.000 0.442 360 A N -0.534 122.236 122.820 -0.083 0.000 1.902 360 A HA -0.034 4.281 4.320 -0.008 0.000 0.217 360 A C 2.140 179.634 177.584 -0.150 0.000 1.181 360 A CA 1.749 53.682 52.037 -0.174 0.000 0.623 360 A CB -0.667 18.315 19.000 -0.030 0.000 0.818 360 A HN 0.672 nan 8.150 nan 0.000 0.443 361 L N -0.009 121.236 121.223 0.036 0.000 2.012 361 L HA -0.132 4.203 4.340 -0.008 0.000 0.210 361 L C 2.624 179.524 176.870 0.049 0.000 1.073 361 L CA 2.649 57.560 54.840 0.119 0.000 0.748 361 L CB -0.834 41.281 42.059 0.093 0.000 0.891 361 L HN 0.370 nan 8.230 nan 0.000 0.431 362 S N -0.679 115.014 115.700 -0.013 0.000 2.370 362 S HA -0.143 4.322 4.470 -0.008 0.000 0.226 362 S C 2.067 176.637 174.600 -0.050 0.000 1.033 362 S CA 1.313 59.498 58.200 -0.025 0.000 1.011 362 S CB -0.892 62.286 63.200 -0.037 0.000 0.852 362 S HN 0.664 nan 8.310 nan 0.000 0.457 363 G N -0.499 108.220 108.800 -0.136 0.000 2.418 363 G HA2 -0.157 3.798 3.960 -0.008 0.000 0.217 363 G HA3 -0.157 3.798 3.960 -0.008 0.000 0.217 363 G C 1.139 175.954 174.900 -0.141 0.000 1.158 363 G CA 0.931 45.912 45.100 -0.198 0.000 0.771 363 G HN 0.599 nan 8.290 nan 0.000 0.545 364 Y N 0.950 121.252 120.300 0.003 0.000 2.352 364 Y HA -0.010 4.535 4.550 -0.009 0.000 0.292 364 Y C 3.072 178.974 175.900 0.003 0.000 1.136 364 Y CA 0.991 59.093 58.100 0.004 0.000 1.227 364 Y CB -0.379 38.086 38.460 0.009 0.000 0.991 364 Y HN 0.300 nan 8.280 nan 0.000 0.545 365 Q N -0.271 119.610 119.800 0.135 0.000 2.083 365 Q HA -0.146 4.189 4.340 -0.008 0.000 0.198 365 Q C 1.972 178.001 176.000 0.049 0.000 0.969 365 Q CA 1.174 57.024 55.803 0.077 0.000 0.838 365 Q CB -0.058 28.708 28.738 0.047 0.000 0.900 365 Q HN 0.360 nan 8.270 nan 0.000 0.436 366 E N 0.976 121.193 120.200 0.028 0.000 2.153 366 E HA -0.141 4.204 4.350 -0.008 0.000 0.194 366 E C 1.021 177.636 176.600 0.024 0.000 0.988 366 E CA 0.950 57.359 56.400 0.015 0.000 0.811 366 E CB -0.047 29.650 29.700 -0.005 0.000 0.746 366 E HN 0.356 nan 8.360 nan 0.000 0.466 367 D N 0.154 120.580 120.400 0.043 0.000 2.340 367 D HA 0.010 4.645 4.640 -0.008 0.000 0.220 367 D C -0.277 176.060 176.300 0.062 0.000 1.039 367 D CA -0.027 54.004 54.000 0.052 0.000 0.866 367 D CB -0.276 40.565 40.800 0.069 0.000 0.913 367 D HN 0.160 nan 8.370 nan 0.000 0.523 368 N N 1.351 120.088 118.700 0.062 0.000 2.735 368 N HA -0.186 4.549 4.740 -0.008 0.000 0.248 368 N C -0.655 174.887 175.510 0.053 0.000 1.083 368 N CA 0.415 53.495 53.050 0.050 0.000 0.703 368 N CB -0.661 37.846 38.487 0.032 0.000 1.005 368 N HN 0.090 nan 8.380 nan 0.000 0.550 369 D N 0.015 120.466 120.400 0.086 0.000 2.564 369 D HA 0.456 5.091 4.640 -0.008 0.000 0.226 369 D C 1.078 177.378 176.300 -0.000 0.000 1.149 369 D CA 0.250 54.282 54.000 0.053 0.000 0.994 369 D CB 0.156 41.033 40.800 0.129 0.000 1.029 369 D HN 0.368 nan 8.370 nan 0.000 0.517 370 A N 3.437 126.255 122.820 -0.003 0.000 1.908 370 A HA -0.182 4.133 4.320 -0.008 0.000 0.218 370 A C 2.076 179.632 177.584 -0.047 0.000 1.181 370 A CA 1.026 53.056 52.037 -0.011 0.000 0.627 370 A CB -0.484 18.515 19.000 -0.002 0.000 0.818 370 A HN 0.601 nan 8.150 nan 0.000 0.445 371 L N -1.424 119.756 121.223 -0.072 0.000 2.017 371 L HA -0.156 4.179 4.340 -0.008 0.000 0.208 371 L C 2.422 179.190 176.870 -0.170 0.000 1.073 371 L CA 1.713 56.496 54.840 -0.095 0.000 0.745 371 L CB -0.206 41.802 42.059 -0.085 0.000 0.894 371 L HN 0.271 nan 8.230 nan 0.000 0.432 372 M N -0.635 118.776 119.600 -0.315 0.000 2.319 372 M HA -0.042 4.433 4.480 -0.008 0.000 0.265 372 M C 2.378 178.370 176.300 -0.513 0.000 1.068 372 M CA 1.399 56.333 55.300 -0.609 0.000 1.118 372 M CB -1.405 30.408 32.600 -1.312 0.000 1.395 372 M HN 0.463 nan 8.290 nan 0.000 0.435 373 A N -0.671 122.000 122.820 -0.249 0.000 1.873 373 A HA -0.147 4.168 4.320 -0.008 0.000 0.215 373 A C 2.382 179.980 177.584 0.024 0.000 1.186 373 A CA 2.305 54.347 52.037 0.008 0.000 0.616 373 A CB -1.118 17.926 19.000 0.073 0.000 0.823 373 A HN 0.417 nan 8.150 nan 0.000 0.442 374 T N -0.990 113.563 114.554 -0.001 0.000 2.867 374 T HA -0.114 4.231 4.350 -0.008 0.000 0.268 374 T C 1.895 176.619 174.700 0.041 0.000 1.057 374 T CA 1.783 63.911 62.100 0.046 0.000 1.136 374 T CB -0.211 68.679 68.868 0.036 0.000 0.874 374 T HN 0.599 nan 8.240 nan 0.000 0.466 375 E N 0.383 120.567 120.200 -0.027 0.000 2.204 375 E HA -0.056 4.289 4.350 -0.008 0.000 0.194 375 E C 2.104 178.711 176.600 0.012 0.000 0.989 375 E CA 1.412 57.794 56.400 -0.030 0.000 0.824 375 E CB -0.575 29.074 29.700 -0.086 0.000 0.756 375 E HN 0.385 nan 8.360 nan 0.000 0.477 376 T N 0.724 115.298 114.554 0.034 0.000 2.821 376 T HA -0.045 4.300 4.350 -0.008 0.000 0.267 376 T C 1.701 176.485 174.700 0.140 0.000 1.046 376 T CA 1.156 63.319 62.100 0.105 0.000 1.139 376 T CB -0.140 68.839 68.868 0.185 0.000 0.871 376 T HN 0.145 nan 8.240 nan 0.000 0.454 377 L N 0.329 121.658 121.223 0.177 0.000 2.072 377 L HA -0.027 4.308 4.340 -0.008 0.000 0.205 377 L C 2.731 179.742 176.870 0.235 0.000 1.079 377 L CA 0.929 55.954 54.840 0.307 0.000 0.752 377 L CB -0.389 41.903 42.059 0.388 0.000 0.906 377 L HN 0.062 nan 8.230 nan 0.000 0.436 378 K N 0.507 120.992 120.400 0.142 0.000 2.097 378 K HA -0.126 4.189 4.320 -0.008 0.000 0.206 378 K C 2.127 178.730 176.600 0.004 0.000 1.049 378 K CA 1.178 57.495 56.287 0.051 0.000 0.933 378 K CB -0.279 32.215 32.500 -0.009 0.000 0.717 378 K HN 0.305 nan 8.250 nan 0.000 0.442 379 R N 0.236 120.745 120.500 0.015 0.000 2.120 379 R HA -0.084 4.251 4.340 -0.008 0.000 0.234 379 R C 2.272 178.555 176.300 -0.028 0.000 1.123 379 R CA 1.295 57.387 56.100 -0.012 0.000 0.975 379 R CB -0.258 30.047 30.300 0.008 0.000 0.866 379 R HN 0.169 nan 8.270 nan 0.000 0.446 380 A N 0.146 122.973 122.820 0.012 0.000 1.855 380 A HA -0.171 4.144 4.320 -0.008 0.000 0.213 380 A C 1.938 179.449 177.584 -0.123 0.000 1.195 380 A CA 0.860 52.902 52.037 0.007 0.000 0.610 380 A CB -0.710 18.388 19.000 0.163 0.000 0.837 380 A HN 0.410 nan 8.150 nan 0.000 0.444 381 Y N 0.868 120.896 120.300 -0.453 0.000 2.224 381 Y HA -0.156 4.389 4.550 -0.008 0.000 0.289 381 Y C 2.323 178.013 175.900 -0.351 0.000 1.146 381 Y CA 1.839 59.527 58.100 -0.686 0.000 1.182 381 Y CB -0.210 37.665 38.460 -0.975 0.000 0.983 381 Y HN 0.228 nan 8.280 nan 0.000 0.524 382 R N -0.291 119.996 120.500 -0.356 0.000 2.235 382 R HA -0.012 4.323 4.340 -0.008 0.000 0.213 382 R C 0.354 176.472 176.300 -0.303 0.000 1.059 382 R CA 0.908 56.795 56.100 -0.355 0.000 0.997 382 R CB -0.504 29.685 30.300 -0.186 0.000 0.884 382 R HN 0.168 nan 8.270 nan 0.000 0.462 383 T N 1.571 115.973 114.554 -0.254 0.000 2.834 383 T HA -0.027 4.318 4.350 -0.008 0.000 0.298 383 T C -0.169 174.405 174.700 -0.211 0.000 0.966 383 T CA -0.147 61.838 62.100 -0.192 0.000 1.141 383 T CB 0.984 69.765 68.868 -0.145 0.000 0.905 383 T HN -0.006 nan 8.240 nan 0.000 0.535 384 D N 3.239 123.536 120.400 -0.172 0.000 2.374 384 D HA 0.103 4.738 4.640 -0.008 0.000 0.240 384 D C 1.097 177.322 176.300 -0.124 0.000 1.229 384 D CA -0.721 53.187 54.000 -0.154 0.000 0.895 384 D CB 0.439 41.165 40.800 -0.123 0.000 1.046 384 D HN 0.337 nan 8.370 nan 0.000 0.498 385 V N 1.654 121.493 119.914 -0.125 0.000 3.633 385 V HA 0.125 4.240 4.120 -0.008 0.000 0.283 385 V C 1.712 177.768 176.094 -0.063 0.000 1.305 385 V CA 0.094 62.334 62.300 -0.099 0.000 1.153 385 V CB -0.041 31.715 31.823 -0.111 0.000 0.950 385 V HN 0.310 nan 8.190 nan 0.000 0.432 386 E N 2.595 122.758 120.200 -0.061 0.000 2.097 386 E HA -0.134 4.211 4.350 -0.008 0.000 0.196 386 E C -0.151 176.453 176.600 0.006 0.000 1.000 386 E CA 2.442 58.821 56.400 -0.035 0.000 0.804 386 E CB -1.477 28.200 29.700 -0.039 0.000 0.740 386 E HN 0.505 nan 8.360 nan 0.000 0.454 387 P HA -0.118 nan 4.420 nan 0.000 0.216 387 P C 1.227 178.659 177.300 0.219 0.000 1.150 387 P CA 1.343 64.515 63.100 0.120 0.000 0.837 387 P CB -0.039 31.730 31.700 0.116 0.000 0.786 388 I N -1.889 118.772 120.570 0.153 0.000 2.202 388 I HA -0.213 3.952 4.170 -0.008 0.000 0.242 388 I C 1.946 178.120 176.117 0.094 0.000 1.091 388 I CA 1.137 62.550 61.300 0.188 0.000 1.368 388 I CB -0.632 37.405 38.000 0.062 0.000 1.058 388 I HN -0.103 nan 8.210 nan 0.000 0.410 389 L N 0.813 122.055 121.223 0.032 0.000 2.046 389 L HA -0.164 4.171 4.340 -0.008 0.000 0.208 389 L C 2.688 179.563 176.870 0.009 0.000 1.077 389 L CA 2.170 57.014 54.840 0.006 0.000 0.747 389 L CB -1.216 40.830 42.059 -0.022 0.000 0.896 389 L HN 0.197 nan 8.230 nan 0.000 0.432 390 A N -0.943 121.884 122.820 0.011 0.000 1.898 390 A HA -0.218 4.097 4.320 -0.008 0.000 0.216 390 A C 2.314 179.882 177.584 -0.027 0.000 1.181 390 A CA 1.653 53.688 52.037 -0.003 0.000 0.620 390 A CB -0.493 18.508 19.000 0.001 0.000 0.819 390 A HN 0.396 nan 8.150 nan 0.000 0.442 391 E N 0.349 120.523 120.200 -0.044 0.000 2.106 391 E HA -0.020 4.325 4.350 -0.008 0.000 0.192 391 E C 1.969 178.508 176.600 -0.102 0.000 0.984 391 E CA 1.466 57.770 56.400 -0.160 0.000 0.806 391 E CB -0.464 28.977 29.700 -0.431 0.000 0.750 391 E HN 0.447 nan 8.360 nan 0.000 0.458 392 A N 0.875 123.676 122.820 -0.032 0.000 1.908 392 A HA -0.202 4.113 4.320 -0.008 0.000 0.218 392 A C 2.238 179.823 177.584 0.002 0.000 1.181 392 A CA 1.744 53.779 52.037 -0.003 0.000 0.627 392 A CB -0.486 18.529 19.000 0.026 0.000 0.818 392 A HN 0.218 nan 8.150 nan 0.000 0.445 393 R N -1.168 119.333 120.500 0.001 0.000 2.066 393 R HA -0.090 4.245 4.340 -0.008 0.000 0.232 393 R C 2.552 178.850 176.300 -0.004 0.000 1.131 393 R CA 1.390 57.496 56.100 0.009 0.000 0.955 393 R CB -0.355 29.949 30.300 0.007 0.000 0.851 393 R HN 0.545 nan 8.270 nan 0.000 0.432 394 R N 1.170 121.654 120.500 -0.026 0.000 2.091 394 R HA -0.139 4.196 4.340 -0.008 0.000 0.238 394 R C 2.047 178.327 176.300 -0.033 0.000 1.136 394 R CA 1.611 57.689 56.100 -0.036 0.000 0.959 394 R CB -0.021 30.240 30.300 -0.064 0.000 0.856 394 R HN 0.171 nan 8.270 nan 0.000 0.437 395 R N -0.756 119.720 120.500 -0.041 0.000 2.235 395 R HA -0.030 4.305 4.340 -0.008 0.000 0.213 395 R C 1.314 177.614 176.300 -0.000 0.000 1.059 395 R CA 1.506 57.588 56.100 -0.029 0.000 0.997 395 R CB 0.176 30.452 30.300 -0.040 0.000 0.884 395 R HN 0.345 nan 8.270 nan 0.000 0.462 396 T N -3.992 110.570 114.554 0.014 0.000 3.174 396 T HA 0.326 4.671 4.350 -0.008 0.000 0.269 396 T C 1.058 175.782 174.700 0.040 0.000 1.017 396 T CA 0.211 62.332 62.100 0.035 0.000 0.899 396 T CB 1.225 70.127 68.868 0.057 0.000 1.077 396 T HN 0.296 nan 8.240 nan 0.000 0.552 397 G N 0.068 108.887 108.800 0.032 0.000 2.176 397 G HA2 -0.039 3.916 3.960 -0.008 0.000 0.232 397 G HA3 -0.039 3.916 3.960 -0.008 0.000 0.232 397 G C 0.472 175.398 174.900 0.043 0.000 0.986 397 G CA -0.269 44.858 45.100 0.045 0.000 0.643 397 G HN 1.005 nan 8.290 nan 0.000 0.522 398 G N -0.340 108.478 108.800 0.030 0.000 2.532 398 G HA2 0.813 4.768 3.960 -0.008 0.000 0.291 398 G HA3 0.813 4.768 3.960 -0.008 0.000 0.291 398 G C 0.182 175.090 174.900 0.013 0.000 1.349 398 G CA 0.260 45.375 45.100 0.025 0.000 1.038 398 G HN 1.503 nan 8.290 nan 0.000 0.518 399 A N -1.238 121.589 122.820 0.011 0.000 2.305 399 A HA 0.564 4.879 4.320 -0.008 0.000 0.322 399 A C 1.163 178.747 177.584 0.000 0.000 1.187 399 A CA -0.512 51.529 52.037 0.007 0.000 0.825 399 A CB 1.628 20.637 19.000 0.015 0.000 1.164 399 A HN 0.669 nan 8.150 nan 0.000 0.498 400 V N 1.235 121.145 119.914 -0.005 0.000 2.332 400 V HA -0.115 4.000 4.120 -0.008 0.000 0.248 400 V C 0.812 176.904 176.094 -0.004 0.000 1.055 400 V CA 2.457 64.752 62.300 -0.009 0.000 1.038 400 V CB -0.289 31.526 31.823 -0.013 0.000 0.651 400 V HN 0.891 nan 8.190 nan 0.000 0.450 401 D N -1.608 118.793 120.400 0.001 0.000 2.408 401 D HA 0.241 4.876 4.640 -0.008 0.000 0.261 401 D C -1.976 174.332 176.300 0.014 0.000 1.190 401 D CA -2.021 51.981 54.000 0.005 0.000 0.910 401 D CB 1.963 42.767 40.800 0.007 0.000 1.097 401 D HN 0.049 nan 8.370 nan 0.000 0.522 402 P HA -0.182 nan 4.420 nan 0.000 0.215 402 P C 1.672 178.998 177.300 0.044 0.000 1.163 402 P CA 0.747 63.855 63.100 0.014 0.000 0.894 402 P CB 0.480 32.171 31.700 -0.015 0.000 0.791 403 V N -0.206 119.724 119.914 0.027 0.000 2.407 403 V HA -0.257 3.858 4.120 -0.008 0.000 0.248 403 V C 2.452 178.620 176.094 0.124 0.000 1.055 403 V CA 2.199 64.540 62.300 0.068 0.000 1.049 403 V CB -1.758 30.081 31.823 0.026 0.000 0.662 403 V HN 0.111 nan 8.190 nan 0.000 0.455 404 A N -0.343 122.519 122.820 0.071 0.000 1.902 404 A HA -0.226 4.089 4.320 -0.008 0.000 0.217 404 A C 2.403 180.025 177.584 0.062 0.000 1.181 404 A CA 2.519 54.591 52.037 0.058 0.000 0.623 404 A CB -0.939 18.080 19.000 0.031 0.000 0.818 404 A HN 0.494 nan 8.150 nan 0.000 0.443 405 T N -1.654 112.939 114.554 0.066 0.000 2.821 405 T HA -0.133 4.212 4.350 -0.008 0.000 0.267 405 T C 1.767 176.517 174.700 0.083 0.000 1.046 405 T CA 1.537 63.671 62.100 0.056 0.000 1.139 405 T CB -0.407 68.489 68.868 0.047 0.000 0.871 405 T HN 0.577 nan 8.240 nan 0.000 0.454 406 Y N 2.322 122.619 120.300 -0.005 0.000 2.128 406 Y HA -0.160 4.385 4.550 -0.008 0.000 0.284 406 Y C 2.442 178.362 175.900 0.035 0.000 1.154 406 Y CA 1.365 59.466 58.100 0.002 0.000 1.149 406 Y CB -0.176 38.273 38.460 -0.018 0.000 0.976 406 Y HN 0.009 nan 8.280 nan 0.000 0.505 407 R N -0.152 120.365 120.500 0.027 0.000 2.092 407 R HA -0.086 4.249 4.340 -0.008 0.000 0.231 407 R C 2.473 178.728 176.300 -0.075 0.000 1.119 407 R CA 1.018 57.082 56.100 -0.060 0.000 0.970 407 R CB -0.594 29.736 30.300 0.050 0.000 0.864 407 R HN 0.442 nan 8.270 nan 0.000 0.440 408 A N 1.110 123.910 122.820 -0.032 0.000 2.015 408 A HA -0.152 4.163 4.320 -0.008 0.000 0.219 408 A C 2.187 179.745 177.584 -0.043 0.000 1.163 408 A CA 1.706 53.727 52.037 -0.028 0.000 0.646 408 A CB -0.394 18.601 19.000 -0.008 0.000 0.806 408 A HN 0.419 nan 8.150 nan 0.000 0.448 409 S N -1.341 114.323 115.700 -0.061 0.000 2.453 409 S HA 0.269 4.734 4.470 -0.008 0.000 0.231 409 S C 1.576 176.140 174.600 -0.060 0.000 1.005 409 S CA 1.252 59.425 58.200 -0.045 0.000 0.949 409 S CB -0.702 62.485 63.200 -0.020 0.000 0.774 409 S HN 1.954 nan 8.310 nan 0.000 0.510 410 G N 0.384 109.109 108.800 -0.124 0.000 2.160 410 G HA2 -0.380 3.575 3.960 -0.008 0.000 0.251 410 G HA3 -0.380 3.575 3.960 -0.008 0.000 0.251 410 G C 0.203 175.031 174.900 -0.119 0.000 1.008 410 G CA 0.489 45.518 45.100 -0.118 0.000 0.724 410 G HN 0.640 nan 8.290 nan 0.000 0.514 411 Y N 0.772 120.890 120.300 -0.303 0.000 2.165 411 Y HA -0.191 4.354 4.550 -0.008 0.000 0.286 411 Y C 2.780 178.600 175.900 -0.134 0.000 1.155 411 Y CA 2.725 60.700 58.100 -0.209 0.000 1.164 411 Y CB -0.145 38.185 38.460 -0.218 0.000 0.978 411 Y HN 0.337 nan 8.280 nan 0.000 0.513 412 R N 0.937 121.377 120.500 -0.101 0.000 2.091 412 R HA -0.140 4.195 4.340 -0.008 0.000 0.238 412 R C 2.234 178.480 176.300 -0.090 0.000 1.136 412 R CA 1.785 57.878 56.100 -0.012 0.000 0.959 412 R CB -1.192 29.157 30.300 0.081 0.000 0.856 412 R HN 0.406 nan 8.270 nan 0.000 0.437 413 A N 0.671 123.432 122.820 -0.098 0.000 1.969 413 A HA -0.130 4.185 4.320 -0.008 0.000 0.218 413 A C 2.252 179.769 177.584 -0.112 0.000 1.169 413 A CA 1.465 53.454 52.037 -0.080 0.000 0.635 413 A CB -0.617 18.345 19.000 -0.063 0.000 0.810 413 A HN 0.433 nan 8.150 nan 0.000 0.445 414 R N 0.327 120.723 120.500 -0.173 0.000 2.070 414 R HA -0.129 4.206 4.340 -0.008 0.000 0.233 414 R C 2.002 178.170 176.300 -0.219 0.000 1.137 414 R CA 2.320 58.303 56.100 -0.195 0.000 0.945 414 R CB -0.585 29.566 30.300 -0.247 0.000 0.845 414 R HN 0.489 nan 8.270 nan 0.000 0.430 415 V N -1.543 118.171 119.914 -0.334 0.000 2.809 415 V HA 0.079 4.194 4.120 -0.008 0.000 0.256 415 V C 2.297 178.325 176.094 -0.109 0.000 1.080 415 V CA 1.401 63.557 62.300 -0.241 0.000 1.102 415 V CB -0.788 30.860 31.823 -0.292 0.000 0.705 415 V HN 0.380 nan 8.190 nan 0.000 0.475 416 A N 0.760 123.526 122.820 -0.090 0.000 1.969 416 A HA 0.170 4.485 4.320 -0.008 0.000 0.218 416 A C 2.415 179.979 177.584 -0.033 0.000 1.169 416 A CA 1.942 53.955 52.037 -0.039 0.000 0.635 416 A CB -0.770 18.214 19.000 -0.027 0.000 0.810 416 A HN 0.888 nan 8.150 nan 0.000 0.445 417 A N -0.119 122.672 122.820 -0.049 0.000 1.970 417 A HA -0.032 4.283 4.320 -0.008 0.000 0.216 417 A C 1.812 179.379 177.584 -0.029 0.000 1.170 417 A CA 1.270 53.286 52.037 -0.035 0.000 0.645 417 A CB -0.303 18.673 19.000 -0.040 0.000 0.816 417 A HN 0.619 nan 8.150 nan 0.000 0.447 418 E N -0.461 119.715 120.200 -0.040 0.000 2.299 418 E HA 0.006 4.351 4.350 -0.008 0.000 0.193 418 E C 0.068 176.663 176.600 -0.009 0.000 0.998 418 E CA 0.261 56.645 56.400 -0.026 0.000 0.851 418 E CB 0.118 29.795 29.700 -0.038 0.000 0.795 418 E HN 0.439 nan 8.360 nan 0.000 0.492 419 R N 1.776 122.271 120.500 -0.009 0.000 2.337 419 R HA 0.313 4.647 4.340 -0.008 0.000 0.319 419 R C -2.669 173.638 176.300 0.011 0.000 0.954 419 R CA -1.979 54.126 56.100 0.009 0.000 0.840 419 R CB 1.260 31.570 30.300 0.016 0.000 1.164 419 R HN -0.104 nan 8.270 nan 0.000 0.472 420 P HA 0.080 nan 4.420 nan 0.000 0.271 420 P C -0.726 176.586 177.300 0.019 0.000 1.216 420 P CA -0.060 63.049 63.100 0.015 0.000 0.771 420 P CB 1.148 32.857 31.700 0.015 0.000 0.864 421 A N 2.482 125.313 122.820 0.019 0.000 2.257 421 A HA 0.338 4.653 4.320 -0.008 0.000 0.289 421 A C 1.612 179.209 177.584 0.021 0.000 1.095 421 A CA -0.095 51.956 52.037 0.023 0.000 0.836 421 A CB 0.027 19.044 19.000 0.027 0.000 1.111 421 A HN 0.458 nan 8.150 nan 0.000 0.497 422 S N -1.438 114.276 115.700 0.022 0.000 2.383 422 S HA 0.012 4.477 4.470 -0.008 0.000 0.229 422 S C 0.943 175.555 174.600 0.020 0.000 1.030 422 S CA 1.574 59.786 58.200 0.019 0.000 1.002 422 S CB -0.709 62.501 63.200 0.017 0.000 0.829 422 S HN 1.398 nan 8.310 nan 0.000 0.467 423 V N 0.000 119.928 119.914 0.024 0.000 2.409 423 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 423 V CA 0.000 62.314 62.300 0.023 0.000 1.235 423 V CB 0.000 31.839 31.823 0.027 0.000 1.184 423 V HN 0.000 nan 8.190 nan 0.000 0.556