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 3itx_1_A DATA FIRST_RESID 4 DATA SEQUENCE FRIAQDVVAR ENDRRASALK EDYEALGANL ARRGVDIEAV TAKVEKFFVA DATA SEQUENCE VPSWGVGTGG TRFARFPGTG EPRGIFDKLD DCAVIQQLTR ATPNVSLHIP DATA SEQUENCE WDKADPKELK ARGDALGLGF DAMNSNTFSD APGQAHSYKY GSLSHTNAAT DATA SEQUENCE RAQAVEHNLE CIEIGKAIGS KALTVWIGDG SNFPGQSNFT RAFERYLSAM DATA SEQUENCE AEIYKGLPDD WKLFSEHKMY EPAFYSTVVQ DWGTNYLIAQ TLGPKAQCLV DATA SEQUENCE DLGHHAPNTN IEMIVARLIQ FGKLGGFHFN DSKYGDDDLD AGAIEPYRLF DATA SEQUENCE LVFNELVDAE ARGVKGFHPA HMIDQSHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA RVAAERPASV 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 0.000 175.832 175.800 0.054 0.000 0.967 4 F CA 0.000 58.017 58.000 0.029 0.000 1.383 4 F CB 0.000 39.011 39.000 0.019 0.000 1.145 5 R N 1.055 121.676 120.500 0.203 0.000 2.091 5 R HA 0.030 4.366 4.340 -0.006 0.000 0.238 5 R C 0.414 176.856 176.300 0.236 0.000 1.136 5 R CA 1.199 57.428 56.100 0.215 0.000 0.959 5 R CB -0.030 30.353 30.300 0.139 0.000 0.856 5 R HN 0.323 nan 8.270 nan 0.000 0.437 6 I N 1.034 121.712 120.570 0.181 0.000 2.354 6 I HA 0.251 4.417 4.170 -0.006 0.000 0.292 6 I C 0.232 176.413 176.117 0.106 0.000 0.989 6 I CA -1.685 59.695 61.300 0.134 0.000 1.188 6 I CB 1.040 39.086 38.000 0.076 0.000 1.342 6 I HN -0.064 nan 8.210 nan 0.000 0.457 7 A N 6.223 129.084 122.820 0.068 0.000 2.567 7 A HA 0.030 4.347 4.320 -0.006 0.000 0.240 7 A C 1.271 178.811 177.584 -0.073 0.000 1.053 7 A CA 0.155 52.196 52.037 0.006 0.000 0.755 7 A CB 0.123 19.127 19.000 0.006 0.000 0.978 7 A HN 0.825 nan 8.150 nan 0.000 0.507 8 Q N 1.041 120.728 119.800 -0.188 0.000 2.170 8 Q HA -0.204 4.133 4.340 -0.006 0.000 0.203 8 Q C 1.201 177.117 176.000 -0.141 0.000 0.976 8 Q CA 1.577 57.230 55.803 -0.251 0.000 0.858 8 Q CB -0.140 28.343 28.738 -0.425 0.000 0.907 8 Q HN 1.007 nan 8.270 nan 0.000 0.433 9 D N 0.149 120.488 120.400 -0.102 0.000 2.218 9 D HA -0.120 4.517 4.640 -0.006 0.000 0.204 9 D C 1.764 178.034 176.300 -0.049 0.000 0.976 9 D CA 0.810 54.770 54.000 -0.067 0.000 0.853 9 D CB -0.412 40.358 40.800 -0.049 0.000 0.939 9 D HN 0.084 nan 8.370 nan 0.000 0.481 10 V N 0.551 120.440 119.914 -0.042 0.000 2.323 10 V HA -0.173 3.943 4.120 -0.006 0.000 0.244 10 V C 2.843 178.921 176.094 -0.027 0.000 1.041 10 V CA 1.103 63.388 62.300 -0.026 0.000 1.025 10 V CB -0.280 31.535 31.823 -0.014 0.000 0.656 10 V HN 0.117 nan 8.190 nan 0.000 0.451 11 V N 0.582 120.474 119.914 -0.036 0.000 2.343 11 V HA -0.270 3.846 4.120 -0.006 0.000 0.247 11 V C 2.732 178.803 176.094 -0.038 0.000 1.051 11 V CA 2.103 64.383 62.300 -0.033 0.000 1.036 11 V CB -1.224 30.572 31.823 -0.045 0.000 0.654 11 V HN 0.548 nan 8.190 nan 0.000 0.451 12 A N 0.070 122.859 122.820 -0.053 0.000 1.877 12 A HA -0.267 4.050 4.320 -0.006 0.000 0.216 12 A C 2.425 179.988 177.584 -0.035 0.000 1.186 12 A CA 2.154 54.163 52.037 -0.048 0.000 0.620 12 A CB -0.600 18.365 19.000 -0.058 0.000 0.822 12 A HN 0.487 nan 8.150 nan 0.000 0.443 13 R N -0.529 119.951 120.500 -0.032 0.000 2.083 13 R HA -0.156 4.180 4.340 -0.006 0.000 0.237 13 R C 1.809 178.097 176.300 -0.020 0.000 1.137 13 R CA 1.715 57.800 56.100 -0.024 0.000 0.951 13 R CB -0.208 30.079 30.300 -0.022 0.000 0.851 13 R HN 0.439 nan 8.270 nan 0.000 0.434 14 E N 0.317 120.506 120.200 -0.017 0.000 2.204 14 E HA -0.115 4.232 4.350 -0.006 0.000 0.194 14 E C 1.529 178.121 176.600 -0.013 0.000 0.989 14 E CA 0.741 57.134 56.400 -0.011 0.000 0.824 14 E CB -0.216 29.481 29.700 -0.005 0.000 0.756 14 E HN 0.370 nan 8.360 nan 0.000 0.477 15 N N 1.149 119.838 118.700 -0.018 0.000 2.207 15 N HA -0.093 4.644 4.740 -0.006 0.000 0.182 15 N C 1.286 176.783 175.510 -0.022 0.000 1.020 15 N CA 0.809 53.846 53.050 -0.020 0.000 0.858 15 N CB -0.143 38.328 38.487 -0.026 0.000 0.991 15 N HN 0.141 nan 8.380 nan 0.000 0.427 16 D N 0.498 120.884 120.400 -0.023 0.000 2.097 16 D HA -0.143 4.494 4.640 -0.006 0.000 0.195 16 D C 1.853 178.142 176.300 -0.018 0.000 0.989 16 D CA 0.651 54.638 54.000 -0.022 0.000 0.827 16 D CB -0.147 40.639 40.800 -0.022 0.000 0.966 16 D HN 0.258 nan 8.370 nan 0.000 0.456 17 R N 0.790 121.281 120.500 -0.015 0.000 2.139 17 R HA -0.094 4.242 4.340 -0.006 0.000 0.243 17 R C 1.423 177.717 176.300 -0.011 0.000 1.145 17 R CA 1.149 57.242 56.100 -0.012 0.000 0.976 17 R CB 0.145 30.439 30.300 -0.010 0.000 0.866 17 R HN 0.116 nan 8.270 nan 0.000 0.449 18 R N -1.237 119.256 120.500 -0.011 0.000 2.397 18 R HA 0.230 4.566 4.340 -0.006 0.000 0.241 18 R C 1.711 178.004 176.300 -0.012 0.000 0.914 18 R CA 0.336 56.430 56.100 -0.010 0.000 1.071 18 R CB 0.627 30.923 30.300 -0.008 0.000 1.116 18 R HN 0.118 nan 8.270 nan 0.000 0.524 19 A N 0.970 123.780 122.820 -0.016 0.000 1.883 19 A HA -0.229 4.088 4.320 -0.006 0.000 0.217 19 A C 2.155 179.730 177.584 -0.016 0.000 1.186 19 A CA 2.115 54.139 52.037 -0.021 0.000 0.624 19 A CB -0.585 18.400 19.000 -0.025 0.000 0.822 19 A HN 0.278 nan 8.150 nan 0.000 0.444 20 S N -0.506 115.187 115.700 -0.012 0.000 2.359 20 S HA -0.080 4.387 4.470 -0.006 0.000 0.224 20 S C 2.208 176.807 174.600 -0.001 0.000 1.035 20 S CA 1.769 59.965 58.200 -0.007 0.000 1.018 20 S CB -0.538 62.658 63.200 -0.007 0.000 0.876 20 S HN 0.873 nan 8.310 nan 0.000 0.448 21 A N 1.247 124.067 122.820 -0.001 0.000 1.902 21 A HA -0.000 4.316 4.320 -0.006 0.000 0.217 21 A C 2.168 179.760 177.584 0.013 0.000 1.181 21 A CA 1.674 53.713 52.037 0.003 0.000 0.623 21 A CB -0.880 18.119 19.000 -0.001 0.000 0.818 21 A HN 0.588 nan 8.150 nan 0.000 0.443 22 L N -0.002 121.228 121.223 0.012 0.000 2.046 22 L HA -0.115 4.221 4.340 -0.006 0.000 0.208 22 L C 2.236 179.138 176.870 0.054 0.000 1.077 22 L CA 2.664 57.522 54.840 0.030 0.000 0.747 22 L CB -0.622 41.440 42.059 0.005 0.000 0.896 22 L HN 0.451 nan 8.230 nan 0.000 0.432 23 K N -0.761 119.653 120.400 0.022 0.000 2.009 23 K HA -0.205 4.112 4.320 -0.006 0.000 0.210 23 K C 1.980 178.619 176.600 0.065 0.000 1.049 23 K CA 1.702 58.008 56.287 0.032 0.000 0.929 23 K CB -0.084 32.418 32.500 0.003 0.000 0.714 23 K HN 0.340 nan 8.250 nan 0.000 0.440 24 E N 1.150 121.373 120.200 0.039 0.000 2.058 24 E HA -0.194 4.153 4.350 -0.006 0.000 0.194 24 E C 1.831 178.453 176.600 0.036 0.000 0.997 24 E CA 1.304 57.722 56.400 0.031 0.000 0.801 24 E CB -0.334 29.373 29.700 0.013 0.000 0.746 24 E HN 0.438 nan 8.360 nan 0.000 0.450 25 D N -0.231 120.193 120.400 0.041 0.000 2.117 25 D HA -0.143 4.494 4.640 -0.006 0.000 0.198 25 D C 1.957 178.281 176.300 0.041 0.000 0.982 25 D CA 0.742 54.758 54.000 0.027 0.000 0.828 25 D CB -0.441 40.371 40.800 0.020 0.000 0.967 25 D HN 0.206 nan 8.370 nan 0.000 0.464 26 Y N 1.931 122.213 120.300 -0.029 0.000 2.163 26 Y HA -0.152 4.394 4.550 -0.006 0.000 0.288 26 Y C 2.149 178.033 175.900 -0.027 0.000 1.136 26 Y CA 1.630 59.712 58.100 -0.029 0.000 1.147 26 Y CB 0.019 38.464 38.460 -0.025 0.000 0.987 26 Y HN -0.056 nan 8.280 nan 0.000 0.509 27 E N -0.230 120.085 120.200 0.192 0.000 2.110 27 E HA -0.192 4.155 4.350 -0.006 0.000 0.193 27 E C 2.324 178.921 176.600 -0.004 0.000 0.988 27 E CA 0.884 57.346 56.400 0.103 0.000 0.804 27 E CB -0.286 29.472 29.700 0.097 0.000 0.745 27 E HN 0.569 nan 8.360 nan 0.000 0.458 28 A N 1.241 124.052 122.820 -0.016 0.000 1.898 28 A HA -0.157 4.160 4.320 -0.006 0.000 0.216 28 A C 2.166 179.702 177.584 -0.081 0.000 1.181 28 A CA 0.998 53.011 52.037 -0.040 0.000 0.620 28 A CB -0.508 18.472 19.000 -0.033 0.000 0.819 28 A HN 0.230 nan 8.150 nan 0.000 0.442 29 L N 0.231 121.379 121.223 -0.124 0.000 2.046 29 L HA -0.004 4.333 4.340 -0.006 0.000 0.208 29 L C 2.358 179.106 176.870 -0.204 0.000 1.077 29 L CA 2.312 57.048 54.840 -0.174 0.000 0.747 29 L CB -1.093 40.826 42.059 -0.232 0.000 0.896 29 L HN 0.293 nan 8.230 nan 0.000 0.432 30 G N -1.008 107.639 108.800 -0.255 0.000 2.440 30 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.218 30 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.218 30 G C 1.583 176.418 174.900 -0.109 0.000 1.154 30 G CA 0.823 45.796 45.100 -0.212 0.000 0.767 30 G HN 0.640 nan 8.290 nan 0.000 0.552 31 A N 0.958 123.731 122.820 -0.078 0.000 1.930 31 A HA -0.079 4.237 4.320 -0.006 0.000 0.217 31 A C 2.207 179.758 177.584 -0.056 0.000 1.175 31 A CA 1.804 53.810 52.037 -0.051 0.000 0.627 31 A CB -0.520 18.458 19.000 -0.036 0.000 0.815 31 A HN 0.445 nan 8.150 nan 0.000 0.443 32 N N 0.449 119.108 118.700 -0.070 0.000 2.142 32 N HA -0.103 4.634 4.740 -0.006 0.000 0.186 32 N C 1.730 177.200 175.510 -0.067 0.000 1.023 32 N CA 1.505 54.515 53.050 -0.066 0.000 0.852 32 N CB -0.248 38.193 38.487 -0.075 0.000 0.998 32 N HN 0.500 nan 8.380 nan 0.000 0.424 33 L N 0.772 121.944 121.223 -0.086 0.000 2.093 33 L HA -0.071 4.266 4.340 -0.006 0.000 0.208 33 L C 2.735 179.570 176.870 -0.058 0.000 1.085 33 L CA 1.112 55.904 54.840 -0.080 0.000 0.755 33 L CB -0.558 41.438 42.059 -0.106 0.000 0.904 33 L HN 0.159 nan 8.230 nan 0.000 0.435 34 A N 0.205 122.992 122.820 -0.055 0.000 1.940 34 A HA -0.209 4.108 4.320 -0.006 0.000 0.219 34 A C 2.353 179.919 177.584 -0.030 0.000 1.176 34 A CA 1.428 53.442 52.037 -0.038 0.000 0.631 34 A CB -0.485 18.496 19.000 -0.032 0.000 0.814 34 A HN 0.330 nan 8.150 nan 0.000 0.446 35 R N -1.059 119.422 120.500 -0.032 0.000 2.237 35 R HA 0.007 4.343 4.340 -0.006 0.000 0.219 35 R C 1.733 178.019 176.300 -0.023 0.000 1.080 35 R CA 0.955 57.040 56.100 -0.025 0.000 0.995 35 R CB -0.140 30.144 30.300 -0.027 0.000 0.875 35 R HN 0.405 nan 8.270 nan 0.000 0.462 36 R N -0.425 120.058 120.500 -0.027 0.000 2.334 36 R HA 0.067 4.404 4.340 -0.006 0.000 0.216 36 R C 0.502 176.791 176.300 -0.019 0.000 0.905 36 R CA 0.484 56.571 56.100 -0.022 0.000 1.064 36 R CB 0.837 31.121 30.300 -0.028 0.000 1.046 36 R HN 0.341 nan 8.270 nan 0.000 0.508 37 G N 0.997 109.784 108.800 -0.021 0.000 2.160 37 G HA2 -0.229 3.728 3.960 -0.006 0.000 0.244 37 G HA3 -0.229 3.728 3.960 -0.006 0.000 0.244 37 G C -0.164 174.723 174.900 -0.022 0.000 1.022 37 G CA 0.113 45.202 45.100 -0.018 0.000 0.741 37 G HN 0.145 nan 8.290 nan 0.000 0.508 38 V N 0.417 120.312 119.914 -0.030 0.000 2.495 38 V HA 0.529 4.646 4.120 -0.006 0.000 0.298 38 V C -0.303 175.766 176.094 -0.041 0.000 1.031 38 V CA -0.828 61.450 62.300 -0.037 0.000 0.871 38 V CB 1.984 33.778 31.823 -0.048 0.000 0.988 38 V HN 0.320 nan 8.190 nan 0.000 0.432 39 D N 3.620 124.000 120.400 -0.033 0.000 2.380 39 D HA 0.190 4.827 4.640 -0.006 0.000 0.230 39 D C 0.969 177.248 176.300 -0.035 0.000 1.154 39 D CA -0.135 53.850 54.000 -0.026 0.000 0.859 39 D CB 1.141 41.936 40.800 -0.010 0.000 1.045 39 D HN 0.544 nan 8.370 nan 0.000 0.495 40 I N 3.076 123.611 120.570 -0.058 0.000 2.335 40 I HA -0.259 3.907 4.170 -0.006 0.000 0.251 40 I C 1.762 177.880 176.117 0.002 0.000 1.129 40 I CA 1.267 62.513 61.300 -0.089 0.000 1.402 40 I CB 0.282 38.144 38.000 -0.231 0.000 1.069 40 I HN 0.391 nan 8.210 nan 0.000 0.424 41 E N 1.372 121.602 120.200 0.051 0.000 2.110 41 E HA -0.213 4.133 4.350 -0.006 0.000 0.193 41 E C 2.002 178.633 176.600 0.050 0.000 0.988 41 E CA 1.754 58.206 56.400 0.088 0.000 0.804 41 E CB -0.295 29.449 29.700 0.073 0.000 0.745 41 E HN 0.551 nan 8.360 nan 0.000 0.458 42 A N -0.008 122.825 122.820 0.022 0.000 1.933 42 A HA -0.108 4.208 4.320 -0.006 0.000 0.218 42 A C 2.461 180.046 177.584 0.002 0.000 1.175 42 A CA 1.571 53.615 52.037 0.012 0.000 0.628 42 A CB -0.614 18.387 19.000 0.001 0.000 0.814 42 A HN 0.201 nan 8.150 nan 0.000 0.444 43 V N -0.398 119.506 119.914 -0.017 0.000 2.307 43 V HA -0.200 3.916 4.120 -0.006 0.000 0.245 43 V C 2.719 178.806 176.094 -0.012 0.000 1.045 43 V CA 2.406 64.678 62.300 -0.046 0.000 1.024 43 V CB -1.352 30.422 31.823 -0.082 0.000 0.651 43 V HN 0.583 nan 8.190 nan 0.000 0.449 44 T N 0.727 115.300 114.554 0.032 0.000 2.720 44 T HA -0.187 4.160 4.350 -0.006 0.000 0.268 44 T C 2.062 176.796 174.700 0.057 0.000 1.037 44 T CA 1.643 63.786 62.100 0.072 0.000 1.144 44 T CB -0.478 68.481 68.868 0.152 0.000 0.864 44 T HN 0.562 nan 8.240 nan 0.000 0.444 45 A N 1.649 124.500 122.820 0.050 0.000 1.972 45 A HA -0.131 4.185 4.320 -0.006 0.000 0.219 45 A C 2.279 179.892 177.584 0.048 0.000 1.169 45 A CA 1.422 53.486 52.037 0.045 0.000 0.635 45 A CB -0.344 18.681 19.000 0.041 0.000 0.810 45 A HN 0.453 nan 8.150 nan 0.000 0.446 46 K N -0.670 119.764 120.400 0.057 0.000 2.137 46 K HA 0.043 4.360 4.320 -0.006 0.000 0.202 46 K C 1.884 178.585 176.600 0.170 0.000 1.052 46 K CA 1.030 57.380 56.287 0.106 0.000 0.961 46 K CB -0.267 32.296 32.500 0.105 0.000 0.741 46 K HN 0.292 nan 8.250 nan 0.000 0.452 47 V N 3.022 123.017 119.914 0.135 0.000 2.287 47 V HA -0.259 3.858 4.120 -0.006 0.000 0.248 47 V C 2.270 178.404 176.094 0.065 0.000 1.053 47 V CA 2.199 64.589 62.300 0.150 0.000 1.027 47 V CB -0.674 31.184 31.823 0.059 0.000 0.646 47 V HN 0.485 nan 8.190 nan 0.000 0.447 48 E N 0.469 120.691 120.200 0.037 0.000 2.463 48 E HA -0.221 4.126 4.350 -0.006 0.000 0.201 48 E C 1.588 178.145 176.600 -0.071 0.000 1.045 48 E CA 1.088 57.502 56.400 0.023 0.000 0.872 48 E CB -0.217 29.512 29.700 0.049 0.000 0.797 48 E HN 0.567 nan 8.360 nan 0.000 0.538 49 K N 0.055 120.339 120.400 -0.194 0.000 2.373 49 K HA 0.149 4.466 4.320 -0.006 0.000 0.202 49 K C -0.519 175.452 176.600 -1.047 0.000 1.025 49 K CA -0.425 55.542 56.287 -0.534 0.000 1.115 49 K CB 0.336 32.714 32.500 -0.203 0.000 0.858 49 K HN 0.043 nan 8.250 nan 0.000 0.525 50 F N 1.582 121.041 119.950 -0.819 0.000 2.424 50 F HA 0.318 4.842 4.527 -0.005 0.000 0.356 50 F C -0.698 174.685 175.800 -0.695 0.000 1.110 50 F CA -0.867 56.666 58.000 -0.780 0.000 1.161 50 F CB 0.339 38.887 39.000 -0.754 0.000 1.115 50 F HN -0.222 nan 8.300 nan 0.000 0.507 51 F N 5.251 124.732 119.950 -0.781 0.000 2.546 51 F HA 0.676 5.199 4.527 -0.006 0.000 0.320 51 F C -0.578 174.904 175.800 -0.530 0.000 1.076 51 F CA -1.455 56.265 58.000 -0.466 0.000 0.928 51 F CB 1.600 40.447 39.000 -0.256 0.000 1.189 51 F HN 0.230 nan 8.300 nan 0.000 0.465 52 V N 2.038 121.937 119.914 -0.025 0.000 2.686 52 V HA 0.849 4.966 4.120 -0.006 0.000 0.306 52 V C -0.641 175.487 176.094 0.057 0.000 1.065 52 V CA -0.787 61.540 62.300 0.045 0.000 0.894 52 V CB 1.452 33.330 31.823 0.091 0.000 1.004 52 V HN 1.056 nan 8.190 nan 0.000 0.424 53 A N 5.776 128.642 122.820 0.076 0.000 2.425 53 A HA 0.630 4.946 4.320 -0.006 0.000 0.249 53 A C -0.013 177.562 177.584 -0.015 0.000 1.084 53 A CA 0.245 52.294 52.037 0.019 0.000 0.781 53 A CB 0.625 19.651 19.000 0.044 0.000 1.019 53 A HN 1.833 nan 8.150 nan 0.000 0.490 54 V N 0.562 120.431 119.914 -0.075 0.000 2.472 54 V HA 0.662 4.779 4.120 -0.006 0.000 0.290 54 V C -2.508 173.443 176.094 -0.239 0.000 1.037 54 V CA -2.399 59.821 62.300 -0.133 0.000 0.908 54 V CB 1.389 33.139 31.823 -0.123 0.000 0.985 54 V HN 0.785 nan 8.190 nan 0.000 0.454 55 P HA 0.204 nan 4.420 nan 0.000 0.286 55 P C 0.835 177.760 177.300 -0.625 0.000 1.269 55 P CA -0.042 62.467 63.100 -0.985 0.000 0.787 55 P CB 1.793 32.440 31.700 -1.755 0.000 0.920 56 S N 2.925 118.453 115.700 -0.287 0.000 2.399 56 S HA -0.173 4.294 4.470 -0.006 0.000 0.231 56 S C 1.491 176.162 174.600 0.119 0.000 1.022 56 S CA 0.670 58.895 58.200 0.042 0.000 0.983 56 S CB -1.408 61.950 63.200 0.263 0.000 0.803 56 S HN 0.695 nan 8.310 nan 0.000 0.480 57 W N 1.674 123.103 121.300 0.215 0.000 3.077 57 W HA 0.562 5.219 4.660 -0.006 0.000 0.245 57 W C 1.582 178.159 176.519 0.096 0.000 1.316 57 W CA -0.224 57.214 57.345 0.155 0.000 1.537 57 W CB -0.619 29.018 29.460 0.295 0.000 1.131 57 W HN 0.223 nan 8.180 nan 0.000 0.695 58 G N 1.002 109.678 108.800 -0.207 0.000 2.887 58 G HA2 0.003 3.960 3.960 -0.006 0.000 0.211 58 G HA3 0.003 3.960 3.960 -0.006 0.000 0.211 58 G C 1.134 176.105 174.900 0.117 0.000 1.152 58 G CA 0.635 45.707 45.100 -0.045 0.000 0.769 58 G HN 0.355 nan 8.290 nan 0.000 0.541 59 V N -1.327 118.608 119.914 0.035 0.000 3.306 59 V HA 0.373 4.490 4.120 -0.006 0.000 0.264 59 V C 1.269 177.407 176.094 0.074 0.000 1.149 59 V CA 0.318 62.638 62.300 0.034 0.000 1.143 59 V CB -0.618 31.215 31.823 0.017 0.000 0.767 59 V HN 0.194 nan 8.190 nan 0.000 0.476 60 G N -0.000 108.855 108.800 0.091 0.000 2.434 60 G HA2 0.494 4.451 3.960 -0.006 0.000 0.330 60 G HA3 0.494 4.451 3.960 -0.006 0.000 0.330 60 G C -0.331 174.633 174.900 0.106 0.000 1.155 60 G CA -0.371 44.779 45.100 0.083 0.000 0.917 60 G HN 0.171 nan 8.290 nan 0.000 0.493 61 T N 0.651 115.264 114.554 0.098 0.000 2.916 61 T HA 0.440 4.787 4.350 -0.006 0.000 0.303 61 T C 0.988 175.741 174.700 0.088 0.000 1.025 61 T CA 0.563 62.733 62.100 0.116 0.000 1.142 61 T CB 1.087 70.025 68.868 0.116 0.000 0.947 61 T HN 0.711 nan 8.240 nan 0.000 0.544 62 G N 0.909 109.766 108.800 0.096 0.000 2.531 62 G HA2 0.737 4.694 3.960 -0.006 0.000 0.313 62 G HA3 0.737 4.694 3.960 -0.006 0.000 0.313 62 G C -0.078 174.866 174.900 0.073 0.000 1.238 62 G CA -0.375 44.762 45.100 0.062 0.000 0.994 62 G HN 0.982 nan 8.290 nan 0.000 0.493 63 G N -1.915 106.918 108.800 0.056 0.000 2.663 63 G HA2 0.714 4.671 3.960 -0.006 0.000 0.299 63 G HA3 0.714 4.671 3.960 -0.006 0.000 0.299 63 G C -0.436 174.507 174.900 0.072 0.000 1.372 63 G CA 0.385 45.525 45.100 0.067 0.000 0.781 63 G HN 1.145 nan 8.290 nan 0.000 0.491 64 T N -2.990 111.618 114.554 0.090 0.000 2.841 64 T HA 0.452 4.798 4.350 -0.006 0.000 0.276 64 T C 1.406 176.121 174.700 0.026 0.000 1.003 64 T CA -0.160 62.001 62.100 0.101 0.000 0.995 64 T CB 1.683 70.684 68.868 0.222 0.000 1.260 64 T HN 0.792 nan 8.240 nan 0.000 0.581 65 R N -0.607 119.852 120.500 -0.068 0.000 2.285 65 R HA 0.110 4.446 4.340 -0.006 0.000 0.213 65 R C 1.164 177.281 176.300 -0.306 0.000 1.068 65 R CA 1.052 57.024 56.100 -0.215 0.000 1.004 65 R CB -0.705 29.397 30.300 -0.330 0.000 0.873 65 R HN 0.500 nan 8.270 nan 0.000 0.467 66 F N 0.988 120.948 119.950 0.017 0.000 2.317 66 F HA 0.368 4.892 4.527 -0.005 0.000 0.293 66 F C 1.138 176.912 175.800 -0.045 0.000 1.085 66 F CA 0.643 58.648 58.000 0.008 0.000 1.390 66 F CB 0.313 39.337 39.000 0.039 0.000 1.077 66 F HN 0.221 nan 8.300 nan 0.000 0.517 67 A N -0.457 122.405 122.820 0.070 0.000 2.549 67 A HA 0.632 4.949 4.320 -0.006 0.000 0.291 67 A C -1.249 176.159 177.584 -0.292 0.000 1.034 67 A CA -0.865 51.052 52.037 -0.202 0.000 0.655 67 A CB 0.938 19.688 19.000 -0.417 0.000 1.299 67 A HN 0.057 nan 8.150 nan 0.000 0.427 68 R N 0.192 120.410 120.500 -0.470 0.000 2.575 68 R HA 0.704 5.040 4.340 -0.006 0.000 0.293 68 R C -2.121 173.904 176.300 -0.459 0.000 0.983 68 R CA -0.489 55.432 56.100 -0.297 0.000 0.887 68 R CB 0.904 31.127 30.300 -0.129 0.000 1.184 68 R HN 0.588 nan 8.270 nan 0.000 0.445 69 F N 5.798 125.778 119.950 0.051 0.000 2.366 69 F HA 0.351 4.876 4.527 -0.004 0.000 0.357 69 F C -1.618 174.210 175.800 0.046 0.000 1.107 69 F CA -1.899 56.129 58.000 0.047 0.000 1.208 69 F CB 1.104 40.133 39.000 0.048 0.000 1.464 69 F HN 0.302 nan 8.300 nan 0.000 0.501 70 P HA 0.179 nan 4.420 nan 0.000 0.269 70 P C 0.325 177.698 177.300 0.122 0.000 1.215 70 P CA 0.072 63.240 63.100 0.115 0.000 0.780 70 P CB 1.386 33.127 31.700 0.068 0.000 0.898 71 G N 0.949 109.811 108.800 0.105 0.000 2.606 71 G HA2 0.539 4.496 3.960 -0.006 0.000 0.262 71 G HA3 0.539 4.496 3.960 -0.006 0.000 0.262 71 G C -0.261 174.685 174.900 0.076 0.000 1.394 71 G CA -0.372 44.784 45.100 0.093 0.000 1.044 71 G HN 0.669 nan 8.290 nan 0.000 0.553 72 T N -3.659 110.936 114.554 0.068 0.000 2.874 72 T HA 0.459 4.805 4.350 -0.006 0.000 0.281 72 T C 1.211 175.944 174.700 0.055 0.000 0.994 72 T CA 0.712 62.843 62.100 0.053 0.000 1.015 72 T CB 1.059 69.950 68.868 0.039 0.000 1.028 72 T HN 2.168 nan 8.240 nan 0.000 0.523 73 G N 1.161 109.983 108.800 0.037 0.000 2.305 73 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.287 73 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.287 73 G C -0.052 174.883 174.900 0.058 0.000 1.036 73 G CA -0.091 45.029 45.100 0.033 0.000 0.887 73 G HN 0.880 nan 8.290 nan 0.000 0.505 74 E N 0.866 121.101 120.200 0.057 0.000 2.384 74 E HA 0.174 4.521 4.350 -0.006 0.000 0.266 74 E C -1.636 175.002 176.600 0.063 0.000 1.012 74 E CA -1.382 55.056 56.400 0.064 0.000 0.901 74 E CB 0.663 30.394 29.700 0.052 0.000 0.967 74 E HN 0.348 nan 8.360 nan 0.000 0.435 75 P HA 0.042 nan 4.420 nan 0.000 0.268 75 P C 0.181 177.524 177.300 0.071 0.000 1.204 75 P CA 0.152 63.301 63.100 0.083 0.000 0.768 75 P CB 0.715 32.471 31.700 0.093 0.000 0.842 76 R N 1.660 122.208 120.500 0.080 0.000 2.127 76 R HA 0.209 4.545 4.340 -0.006 0.000 0.217 76 R C 1.358 177.712 176.300 0.090 0.000 1.074 76 R CA 0.993 57.139 56.100 0.076 0.000 0.991 76 R CB -0.017 30.329 30.300 0.078 0.000 0.895 76 R HN 0.656 nan 8.270 nan 0.000 0.450 77 G N -0.434 108.436 108.800 0.116 0.000 2.561 77 G HA2 0.165 4.121 3.960 -0.006 0.000 0.310 77 G HA3 0.165 4.121 3.960 -0.006 0.000 0.310 77 G C -0.227 174.741 174.900 0.112 0.000 1.292 77 G CA -0.707 44.468 45.100 0.125 0.000 0.811 77 G HN -0.028 nan 8.290 nan 0.000 0.482 78 I N -0.370 120.235 120.570 0.059 0.000 2.286 78 I HA 0.044 4.211 4.170 -0.006 0.000 0.248 78 I C 2.244 178.292 176.117 -0.115 0.000 1.115 78 I CA 1.469 62.737 61.300 -0.053 0.000 1.392 78 I CB -0.457 37.430 38.000 -0.188 0.000 1.065 78 I HN 0.390 nan 8.210 nan 0.000 0.418 79 F N 0.730 120.747 119.950 0.112 0.000 2.186 79 F HA -0.169 4.354 4.527 -0.006 0.000 0.299 79 F C 2.315 178.172 175.800 0.095 0.000 1.090 79 F CA 1.576 59.637 58.000 0.101 0.000 1.307 79 F CB -0.864 38.186 39.000 0.082 0.000 1.019 79 F HN 0.101 nan 8.300 nan 0.000 0.489 80 D N 0.147 120.693 120.400 0.243 0.000 2.144 80 D HA -0.115 4.522 4.640 -0.006 0.000 0.200 80 D C 2.109 178.498 176.300 0.148 0.000 0.978 80 D CA 1.048 55.155 54.000 0.178 0.000 0.833 80 D CB -0.236 40.649 40.800 0.143 0.000 0.961 80 D HN 0.226 nan 8.370 nan 0.000 0.470 81 K N 0.136 120.608 120.400 0.120 0.000 2.057 81 K HA -0.040 4.277 4.320 -0.006 0.000 0.207 81 K C 2.262 178.909 176.600 0.078 0.000 1.049 81 K CA 0.575 56.919 56.287 0.094 0.000 0.931 81 K CB -0.101 32.453 32.500 0.090 0.000 0.714 81 K HN 0.155 nan 8.250 nan 0.000 0.440 82 L N 1.102 122.373 121.223 0.080 0.000 2.046 82 L HA -0.216 4.120 4.340 -0.006 0.000 0.208 82 L C 1.875 178.785 176.870 0.066 0.000 1.077 82 L CA 1.055 55.933 54.840 0.062 0.000 0.747 82 L CB -0.489 41.621 42.059 0.084 0.000 0.896 82 L HN 0.177 nan 8.230 nan 0.000 0.432 83 D N 0.143 120.615 120.400 0.119 0.000 2.123 83 D HA -0.188 4.449 4.640 -0.006 0.000 0.196 83 D C 1.777 178.154 176.300 0.128 0.000 0.992 83 D CA 1.286 55.369 54.000 0.138 0.000 0.833 83 D CB -0.180 40.734 40.800 0.191 0.000 0.954 83 D HN 0.303 nan 8.370 nan 0.000 0.455 84 D N -0.411 120.068 120.400 0.132 0.000 2.149 84 D HA -0.074 4.563 4.640 -0.006 0.000 0.201 84 D C 2.165 178.443 176.300 -0.037 0.000 0.972 84 D CA 0.427 54.476 54.000 0.081 0.000 0.835 84 D CB -0.539 40.332 40.800 0.118 0.000 0.966 84 D HN 0.215 nan 8.370 nan 0.000 0.476 85 C N 1.089 120.372 119.300 -0.028 0.000 2.422 85 C HA -0.012 4.445 4.460 -0.006 0.000 0.279 85 C C 2.831 177.767 174.990 -0.090 0.000 1.305 85 C CA 0.634 59.607 59.018 -0.074 0.000 1.757 85 C CB -1.000 26.697 27.740 -0.071 0.000 1.962 85 C HN 0.350 nan 8.230 nan 0.000 0.499 86 A N 0.139 122.919 122.820 -0.066 0.000 1.972 86 A HA -0.070 4.246 4.320 -0.006 0.000 0.219 86 A C 2.258 179.791 177.584 -0.084 0.000 1.169 86 A CA 1.852 53.846 52.037 -0.071 0.000 0.635 86 A CB -0.542 18.436 19.000 -0.036 0.000 0.810 86 A HN 0.379 nan 8.150 nan 0.000 0.446 87 V N 0.305 120.141 119.914 -0.130 0.000 2.307 87 V HA -0.262 3.854 4.120 -0.006 0.000 0.245 87 V C 2.410 178.414 176.094 -0.151 0.000 1.045 87 V CA 2.023 64.208 62.300 -0.192 0.000 1.024 87 V CB -0.665 30.907 31.823 -0.418 0.000 0.651 87 V HN 0.592 nan 8.190 nan 0.000 0.449 88 I N 0.026 120.498 120.570 -0.163 0.000 2.208 88 I HA -0.300 3.866 4.170 -0.006 0.000 0.245 88 I C 2.639 178.697 176.117 -0.098 0.000 1.097 88 I CA 1.888 63.100 61.300 -0.148 0.000 1.363 88 I CB -0.437 37.474 38.000 -0.150 0.000 1.051 88 I HN 0.363 nan 8.210 nan 0.000 0.413 89 Q N 1.312 121.057 119.800 -0.093 0.000 2.046 89 Q HA -0.266 4.071 4.340 -0.006 0.000 0.200 89 Q C 2.162 178.136 176.000 -0.044 0.000 0.975 89 Q CA 1.857 57.614 55.803 -0.077 0.000 0.836 89 Q CB -0.434 28.239 28.738 -0.108 0.000 0.896 89 Q HN 0.496 nan 8.270 nan 0.000 0.428 90 Q N -0.560 119.221 119.800 -0.031 0.000 2.096 90 Q HA -0.159 4.178 4.340 -0.006 0.000 0.204 90 Q C 1.918 177.930 176.000 0.019 0.000 0.982 90 Q CA 1.755 57.571 55.803 0.021 0.000 0.850 90 Q CB -0.083 28.692 28.738 0.062 0.000 0.901 90 Q HN 0.544 nan 8.270 nan 0.000 0.422 91 L N -0.410 120.809 121.223 -0.007 0.000 2.162 91 L HA -0.037 4.299 4.340 -0.006 0.000 0.205 91 L C 2.571 179.438 176.870 -0.006 0.000 1.086 91 L CA 1.449 56.286 54.840 -0.005 0.000 0.778 91 L CB -0.345 41.705 42.059 -0.015 0.000 0.928 91 L HN 0.381 nan 8.230 nan 0.000 0.446 92 T N -4.922 109.622 114.554 -0.015 0.000 3.040 92 T HA 0.051 4.398 4.350 -0.006 0.000 0.252 92 T C 1.160 175.879 174.700 0.031 0.000 1.064 92 T CA -0.325 61.775 62.100 -0.001 0.000 1.110 92 T CB 0.202 69.061 68.868 -0.015 0.000 0.921 92 T HN 0.097 nan 8.240 nan 0.000 0.480 93 R N 0.424 120.940 120.500 0.027 0.000 3.863 93 R HA -0.158 4.179 4.340 -0.006 0.000 0.313 93 R C 0.871 177.256 176.300 0.142 0.000 1.202 93 R CA 0.876 57.010 56.100 0.056 0.000 0.852 93 R CB -2.409 27.936 30.300 0.076 0.000 1.292 93 R HN 0.719 nan 8.270 nan 0.000 0.519 94 A N -0.354 122.538 122.820 0.119 0.000 2.469 94 A HA 0.165 4.482 4.320 -0.006 0.000 0.245 94 A C 0.880 178.557 177.584 0.155 0.000 1.221 94 A CA 0.835 53.007 52.037 0.224 0.000 0.946 94 A CB 0.478 19.561 19.000 0.138 0.000 1.049 94 A HN 0.289 nan 8.150 nan 0.000 0.529 95 T N -2.436 112.124 114.554 0.009 0.000 3.514 95 T HA 0.340 4.687 4.350 -0.006 0.000 0.259 95 T C -1.861 172.743 174.700 -0.161 0.000 1.466 95 T CA -1.021 61.042 62.100 -0.062 0.000 1.562 95 T CB 0.933 69.764 68.868 -0.062 0.000 0.924 95 T HN 0.105 nan 8.240 nan 0.000 0.678 96 P HA 0.020 nan 4.420 nan 0.000 0.226 96 P C -0.213 176.908 177.300 -0.298 0.000 1.153 96 P CA 0.470 63.362 63.100 -0.347 0.000 0.777 96 P CB 0.251 31.599 31.700 -0.587 0.000 0.794 97 N N -0.294 118.262 118.700 -0.241 0.000 2.319 97 N HA 0.332 5.069 4.740 -0.006 0.000 0.305 97 N C -0.825 174.588 175.510 -0.163 0.000 1.103 97 N CA -0.605 52.315 53.050 -0.217 0.000 0.815 97 N CB 2.704 41.104 38.487 -0.144 0.000 1.288 97 N HN -0.241 nan 8.380 nan 0.000 0.493 98 V N 0.410 120.216 119.914 -0.180 0.000 2.581 98 V HA 0.379 4.496 4.120 -0.006 0.000 0.303 98 V C 0.240 176.389 176.094 0.093 0.000 1.041 98 V CA -0.691 61.569 62.300 -0.068 0.000 0.907 98 V CB 1.891 33.669 31.823 -0.074 0.000 0.994 98 V HN 0.611 nan 8.190 nan 0.000 0.442 99 S N 4.149 119.903 115.700 0.089 0.000 2.442 99 S HA 0.690 5.157 4.470 -0.006 0.000 0.297 99 S C -0.555 174.257 174.600 0.353 0.000 1.131 99 S CA -0.507 57.821 58.200 0.213 0.000 1.092 99 S CB 0.211 63.528 63.200 0.196 0.000 0.998 99 S HN 0.517 nan 8.310 nan 0.000 0.478 100 L N 4.264 125.712 121.223 0.376 0.000 2.375 100 L HA 0.537 4.874 4.340 -0.006 0.000 0.268 100 L C 0.040 177.161 176.870 0.417 0.000 1.058 100 L CA -0.879 54.194 54.840 0.389 0.000 0.803 100 L CB 1.030 43.213 42.059 0.207 0.000 1.212 100 L HN 0.597 nan 8.230 nan 0.000 0.451 101 H N 3.054 122.343 119.070 0.366 0.000 2.658 101 H HA 0.445 4.997 4.556 -0.006 0.000 0.337 101 H C -1.081 174.288 175.328 0.068 0.000 1.009 101 H CA -0.554 55.590 56.048 0.160 0.000 1.231 101 H CB 1.724 31.573 29.762 0.146 0.000 1.508 101 H HN 0.223 nan 8.280 nan 0.000 0.517 102 I N 6.872 127.491 120.570 0.082 0.000 2.412 102 I HA 0.195 4.362 4.170 -0.006 0.000 0.296 102 I C -1.604 174.557 176.117 0.073 0.000 0.987 102 I CA -2.676 58.676 61.300 0.087 0.000 1.180 102 I CB 1.720 39.729 38.000 0.016 0.000 1.340 102 I HN 0.455 nan 8.210 nan 0.000 0.455 103 P HA -0.030 nan 4.420 nan 0.000 0.249 103 P C 1.133 178.566 177.300 0.222 0.000 1.229 103 P CA 0.436 63.605 63.100 0.117 0.000 0.788 103 P CB 0.216 31.975 31.700 0.098 0.000 1.072 104 W N 1.985 123.358 121.300 0.122 0.000 2.304 104 W HA -0.124 4.532 4.660 -0.006 0.000 0.315 104 W C 0.986 177.572 176.519 0.111 0.000 1.233 104 W CA 1.204 58.613 57.345 0.107 0.000 1.261 104 W CB -1.718 27.811 29.460 0.115 0.000 1.150 104 W HN 0.115 nan 8.180 nan 0.000 0.494 105 D N -0.011 120.605 120.400 0.359 0.000 2.395 105 D HA 0.023 4.660 4.640 -0.006 0.000 0.226 105 D C 0.342 176.704 176.300 0.104 0.000 1.146 105 D CA 0.098 54.222 54.000 0.206 0.000 0.830 105 D CB -0.184 40.741 40.800 0.208 0.000 0.958 105 D HN -0.106 nan 8.370 nan 0.000 0.501 106 K N 1.434 121.907 120.400 0.122 0.000 2.489 106 K HA 0.324 4.641 4.320 -0.006 0.000 0.278 106 K C -0.394 176.248 176.600 0.069 0.000 1.000 106 K CA 0.042 56.377 56.287 0.079 0.000 1.012 106 K CB 0.361 32.915 32.500 0.091 0.000 0.903 106 K HN 0.107 nan 8.250 nan 0.000 0.485 107 A N 3.245 126.097 122.820 0.052 0.000 2.522 107 A HA 0.239 4.556 4.320 -0.006 0.000 0.291 107 A C -1.639 175.993 177.584 0.080 0.000 1.039 107 A CA -0.776 51.319 52.037 0.096 0.000 0.643 107 A CB 0.321 19.380 19.000 0.097 0.000 1.310 107 A HN 0.727 nan 8.150 nan 0.000 0.436 108 D N 0.831 121.306 120.400 0.125 0.000 2.412 108 D HA 0.381 5.018 4.640 -0.006 0.000 0.257 108 D C -1.467 174.875 176.300 0.071 0.000 1.217 108 D CA -0.857 53.195 54.000 0.088 0.000 0.897 108 D CB 0.940 41.798 40.800 0.095 0.000 1.132 108 D HN 0.113 nan 8.370 nan 0.000 0.493 109 P HA -0.231 nan 4.420 nan 0.000 0.216 109 P C 1.164 178.468 177.300 0.006 0.000 1.157 109 P CA 1.338 64.422 63.100 -0.027 0.000 0.880 109 P CB 0.180 31.860 31.700 -0.034 0.000 0.791 110 K N -0.099 120.322 120.400 0.035 0.000 2.063 110 K HA -0.194 4.122 4.320 -0.006 0.000 0.208 110 K C 1.977 178.633 176.600 0.094 0.000 1.048 110 K CA 1.555 57.874 56.287 0.052 0.000 0.928 110 K CB -0.560 31.966 32.500 0.044 0.000 0.713 110 K HN 0.364 nan 8.250 nan 0.000 0.442 111 E N 0.558 120.839 120.200 0.136 0.000 2.107 111 E HA -0.088 4.259 4.350 -0.006 0.000 0.191 111 E C 2.217 179.030 176.600 0.354 0.000 0.982 111 E CA 0.508 57.047 56.400 0.231 0.000 0.809 111 E CB -0.029 29.839 29.700 0.280 0.000 0.756 111 E HN 0.199 nan 8.360 nan 0.000 0.459 112 L N 0.901 122.257 121.223 0.222 0.000 2.017 112 L HA -0.200 4.137 4.340 -0.006 0.000 0.208 112 L C 2.554 179.548 176.870 0.207 0.000 1.073 112 L CA 1.075 55.975 54.840 0.099 0.000 0.745 112 L CB -0.314 41.634 42.059 -0.184 0.000 0.894 112 L HN 0.020 nan 8.230 nan 0.000 0.432 113 K N 0.637 121.112 120.400 0.125 0.000 2.057 113 K HA -0.151 4.166 4.320 -0.006 0.000 0.207 113 K C 2.004 178.740 176.600 0.227 0.000 1.049 113 K CA 1.690 58.113 56.287 0.228 0.000 0.931 113 K CB -0.426 32.144 32.500 0.117 0.000 0.714 113 K HN 0.233 nan 8.250 nan 0.000 0.440 114 A N 0.629 123.554 122.820 0.175 0.000 1.908 114 A HA -0.177 4.140 4.320 -0.006 0.000 0.218 114 A C 2.210 179.887 177.584 0.155 0.000 1.181 114 A CA 2.020 54.140 52.037 0.138 0.000 0.627 114 A CB -0.622 18.444 19.000 0.111 0.000 0.818 114 A HN 0.348 nan 8.150 nan 0.000 0.445 115 R N -0.009 120.633 120.500 0.238 0.000 2.075 115 R HA -0.019 4.318 4.340 -0.006 0.000 0.232 115 R C 2.155 178.554 176.300 0.165 0.000 1.126 115 R CA 1.919 58.163 56.100 0.240 0.000 0.963 115 R CB -1.347 29.209 30.300 0.426 0.000 0.858 115 R HN 0.375 nan 8.270 nan 0.000 0.435 116 G N 0.351 109.276 108.800 0.209 0.000 2.433 116 G HA2 -0.259 3.697 3.960 -0.006 0.000 0.216 116 G HA3 -0.259 3.697 3.960 -0.006 0.000 0.216 116 G C 1.017 175.906 174.900 -0.020 0.000 1.186 116 G CA 1.014 46.134 45.100 0.034 0.000 0.779 116 G HN 0.348 nan 8.290 nan 0.000 0.543 117 D N 1.093 121.521 120.400 0.046 0.000 2.123 117 D HA -0.083 4.553 4.640 -0.006 0.000 0.196 117 D C 2.802 179.090 176.300 -0.019 0.000 0.992 117 D CA 1.318 55.322 54.000 0.007 0.000 0.833 117 D CB -0.473 40.349 40.800 0.037 0.000 0.954 117 D HN 0.319 nan 8.370 nan 0.000 0.455 118 A N 0.324 123.146 122.820 0.003 0.000 1.972 118 A HA -0.072 4.244 4.320 -0.006 0.000 0.219 118 A C 2.250 179.798 177.584 -0.061 0.000 1.169 118 A CA 0.805 52.830 52.037 -0.021 0.000 0.635 118 A CB -0.500 18.505 19.000 0.010 0.000 0.810 118 A HN 0.230 nan 8.150 nan 0.000 0.446 119 L N -1.501 119.689 121.223 -0.055 0.000 2.567 119 L HA 0.237 4.574 4.340 -0.006 0.000 0.225 119 L C 1.473 178.267 176.870 -0.126 0.000 1.119 119 L CA 0.481 55.269 54.840 -0.086 0.000 0.871 119 L CB -0.026 42.002 42.059 -0.051 0.000 1.036 119 L HN 0.548 nan 8.230 nan 0.000 0.459 120 G N 1.043 109.767 108.800 -0.126 0.000 2.182 120 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.248 120 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.248 120 G C -0.207 174.587 174.900 -0.178 0.000 1.042 120 G CA -0.135 44.880 45.100 -0.142 0.000 0.775 120 G HN 0.211 nan 8.290 nan 0.000 0.501 121 L N -0.426 120.671 121.223 -0.211 0.000 2.354 121 L HA 0.839 5.176 4.340 -0.006 0.000 0.269 121 L C 0.952 177.564 176.870 -0.430 0.000 1.005 121 L CA -0.582 54.070 54.840 -0.313 0.000 0.819 121 L CB 2.055 43.912 42.059 -0.338 0.000 1.311 121 L HN 0.238 nan 8.230 nan 0.000 0.423 122 G N 0.472 108.995 108.800 -0.461 0.000 2.820 122 G HA2 0.736 4.693 3.960 -0.006 0.000 0.291 122 G HA3 0.736 4.693 3.960 -0.006 0.000 0.291 122 G C -1.527 172.966 174.900 -0.679 0.000 1.323 122 G CA -0.428 44.407 45.100 -0.442 0.000 1.055 122 G HN 0.286 nan 8.290 nan 0.000 0.520 123 F N -0.076 119.845 119.950 -0.048 0.000 2.493 123 F HA 0.358 4.882 4.527 -0.005 0.000 0.329 123 F C 0.391 176.160 175.800 -0.051 0.000 1.126 123 F CA -0.804 57.175 58.000 -0.035 0.000 0.937 123 F CB 2.272 41.263 39.000 -0.016 0.000 1.146 123 F HN 0.342 nan 8.300 nan 0.000 0.442 124 D N 1.269 121.745 120.400 0.126 0.000 2.475 124 D HA 0.489 5.125 4.640 -0.006 0.000 0.286 124 D C -0.106 176.229 176.300 0.059 0.000 1.205 124 D CA -0.234 53.803 54.000 0.063 0.000 1.092 124 D CB 1.270 42.112 40.800 0.071 0.000 1.147 124 D HN 0.603 nan 8.370 nan 0.000 0.575 125 A N 0.679 123.540 122.820 0.068 0.000 2.540 125 A HA 0.144 4.461 4.320 -0.006 0.000 0.239 125 A C 0.643 178.286 177.584 0.099 0.000 1.061 125 A CA 0.104 52.168 52.037 0.046 0.000 0.758 125 A CB -0.012 19.105 19.000 0.194 0.000 0.991 125 A HN 0.411 nan 8.150 nan 0.000 0.502 126 M N 2.106 121.731 119.600 0.041 0.000 2.228 126 M HA 0.198 4.675 4.480 -0.006 0.000 0.326 126 M C 0.086 176.412 176.300 0.042 0.000 1.122 126 M CA 0.226 55.566 55.300 0.067 0.000 1.161 126 M CB 0.131 32.779 32.600 0.080 0.000 1.437 126 M HN 0.672 nan 8.290 nan 0.000 0.465 127 N N 0.833 119.489 118.700 -0.073 0.000 2.399 127 N HA 0.304 5.040 4.740 -0.006 0.000 0.284 127 N C -0.912 174.337 175.510 -0.435 0.000 1.025 127 N CA -0.223 52.653 53.050 -0.291 0.000 0.885 127 N CB 1.842 39.962 38.487 -0.613 0.000 1.339 127 N HN 0.628 nan 8.380 nan 0.000 0.487 128 S N 1.553 117.125 115.700 -0.213 0.000 2.632 128 S HA 0.346 4.813 4.470 -0.006 0.000 0.267 128 S C 0.018 174.613 174.600 -0.010 0.000 1.276 128 S CA -0.679 57.482 58.200 -0.065 0.000 0.998 128 S CB 1.507 64.699 63.200 -0.013 0.000 0.953 128 S HN 0.563 nan 8.310 nan 0.000 0.547 129 N N 0.633 119.380 118.700 0.079 0.000 2.609 129 N HA 0.247 4.984 4.740 -0.006 0.000 0.268 129 N C -0.641 174.427 175.510 -0.738 0.000 1.106 129 N CA -0.368 52.355 53.050 -0.545 0.000 0.823 129 N CB 1.272 39.275 38.487 -0.806 0.000 1.263 129 N HN 0.847 nan 8.380 nan 0.000 0.533 130 T N -0.070 114.094 114.554 -0.651 0.000 3.331 130 T HA 0.217 4.564 4.350 -0.006 0.000 0.282 130 T C 0.473 174.813 174.700 -0.601 0.000 1.010 130 T CA -0.475 61.111 62.100 -0.857 0.000 0.928 130 T CB -1.171 67.084 68.868 -1.020 0.000 1.154 130 T HN 0.254 nan 8.240 nan 0.000 0.516 131 F N 0.491 120.285 119.950 -0.259 0.000 2.661 131 F HA 0.650 5.174 4.527 -0.005 0.000 0.306 131 F C 0.185 175.981 175.800 -0.008 0.000 1.094 131 F CA -1.076 56.816 58.000 -0.179 0.000 1.254 131 F CB -0.222 38.634 39.000 -0.240 0.000 1.040 131 F HN 0.309 nan 8.300 nan 0.000 0.562 132 S N -1.195 114.455 115.700 -0.084 0.000 2.570 132 S HA 0.474 4.940 4.470 -0.006 0.000 0.270 132 S C -1.722 172.905 174.600 0.044 0.000 1.149 132 S CA -0.952 57.278 58.200 0.050 0.000 0.837 132 S CB 2.058 65.306 63.200 0.080 0.000 1.124 132 S HN 0.015 nan 8.310 nan 0.000 0.465 133 D N 1.389 121.810 120.400 0.036 0.000 2.198 133 D HA 0.671 5.307 4.640 -0.006 0.000 0.245 133 D C 0.165 176.444 176.300 -0.036 0.000 1.079 133 D CA 0.027 54.003 54.000 -0.040 0.000 0.854 133 D CB 1.676 42.425 40.800 -0.085 0.000 1.148 133 D HN 0.844 nan 8.370 nan 0.000 0.456 134 A N 3.211 125.991 122.820 -0.066 0.000 2.264 134 A HA 0.647 4.964 4.320 -0.006 0.000 0.304 134 A C -2.315 175.244 177.584 -0.042 0.000 1.100 134 A CA -1.304 50.714 52.037 -0.032 0.000 0.839 134 A CB 0.152 19.128 19.000 -0.040 0.000 1.121 134 A HN 0.321 nan 8.150 nan 0.000 0.496 135 P HA 0.322 nan 4.420 nan 0.000 0.268 135 P C 0.829 178.106 177.300 -0.038 0.000 1.205 135 P CA 1.694 64.780 63.100 -0.022 0.000 0.771 135 P CB 0.614 32.314 31.700 -0.000 0.000 0.858 136 G N 1.003 109.772 108.800 -0.052 0.000 2.155 136 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.257 136 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.257 136 G C 0.061 174.906 174.900 -0.091 0.000 0.983 136 G CA -0.282 44.781 45.100 -0.062 0.000 0.676 136 G HN 0.597 nan 8.290 nan 0.000 0.528 137 Q N -0.618 119.108 119.800 -0.124 0.000 2.352 137 Q HA 0.579 4.915 4.340 -0.006 0.000 0.260 137 Q C 1.611 177.479 176.000 -0.221 0.000 0.976 137 Q CA 0.138 55.837 55.803 -0.174 0.000 0.881 137 Q CB 1.159 29.745 28.738 -0.253 0.000 1.235 137 Q HN 0.516 nan 8.270 nan 0.000 0.419 138 A N 3.385 126.045 122.820 -0.266 0.000 2.016 138 A HA -0.049 4.268 4.320 -0.006 0.000 0.217 138 A C 0.230 177.354 177.584 -0.767 0.000 1.162 138 A CA 0.968 52.727 52.037 -0.464 0.000 0.662 138 A CB 0.162 18.882 19.000 -0.467 0.000 0.812 138 A HN 0.659 nan 8.150 nan 0.000 0.450 139 H N -1.017 117.922 119.070 -0.218 0.000 2.679 139 H HA 0.415 4.968 4.556 -0.006 0.000 0.360 139 H C -0.868 174.210 175.328 -0.417 0.000 1.105 139 H CA -0.532 55.357 56.048 -0.264 0.000 1.196 139 H CB 1.613 31.220 29.762 -0.259 0.000 1.636 139 H HN 0.178 nan 8.280 nan 0.000 0.531 140 S N 1.343 116.925 115.700 -0.197 0.000 2.586 140 S HA 0.149 4.616 4.470 -0.006 0.000 0.274 140 S C -0.042 174.446 174.600 -0.186 0.000 1.281 140 S CA -0.439 57.613 58.200 -0.248 0.000 1.035 140 S CB 0.293 63.431 63.200 -0.103 0.000 0.962 140 S HN 0.452 nan 8.310 nan 0.000 0.512 141 Y N 2.775 123.071 120.300 -0.007 0.000 2.495 141 Y HA 0.301 4.848 4.550 -0.006 0.000 0.293 141 Y C 1.821 177.734 175.900 0.022 0.000 1.186 141 Y CA -0.460 57.658 58.100 0.030 0.000 1.266 141 Y CB -0.514 37.930 38.460 -0.028 0.000 1.101 141 Y HN 0.733 nan 8.280 nan 0.000 0.517 142 K N 0.081 120.508 120.400 0.046 0.000 2.044 142 K HA -0.222 4.095 4.320 -0.006 0.000 0.210 142 K C 0.249 176.710 176.600 -0.232 0.000 1.049 142 K CA 1.906 58.079 56.287 -0.190 0.000 0.927 142 K CB -0.192 32.022 32.500 -0.477 0.000 0.713 142 K HN 0.312 nan 8.250 nan 0.000 0.443 143 Y N -0.073 120.339 120.300 0.186 0.000 2.625 143 Y HA 0.346 4.892 4.550 -0.006 0.000 0.285 143 Y C 0.585 176.491 175.900 0.010 0.000 1.168 143 Y CA 0.146 58.275 58.100 0.047 0.000 1.250 143 Y CB 0.900 39.307 38.460 -0.087 0.000 1.130 143 Y HN 0.325 nan 8.280 nan 0.000 0.526 144 G N -0.675 108.294 108.800 0.280 0.000 2.354 144 G HA2 0.205 4.162 3.960 -0.006 0.000 0.582 144 G HA3 0.205 4.162 3.960 -0.006 0.000 0.582 144 G C -0.011 175.105 174.900 0.359 0.000 1.316 144 G CA -0.248 44.992 45.100 0.234 0.000 0.995 144 G HN 0.314 nan 8.290 nan 0.000 0.573 145 S N -1.246 114.551 115.700 0.162 0.000 4.163 145 S HA 0.352 4.819 4.470 -0.006 0.000 0.164 145 S C 2.004 176.640 174.600 0.059 0.000 0.896 145 S CA 0.587 58.799 58.200 0.021 0.000 1.125 145 S CB -0.232 62.652 63.200 -0.527 0.000 1.698 145 S HN 0.922 nan 8.310 nan 0.000 0.817 146 L N 2.815 124.031 121.223 -0.011 0.000 2.265 146 L HA 0.069 4.406 4.340 -0.006 0.000 0.215 146 L C 2.091 179.019 176.870 0.096 0.000 1.117 146 L CA 1.443 56.288 54.840 0.009 0.000 0.782 146 L CB -0.473 41.548 42.059 -0.064 0.000 0.914 146 L HN 0.715 nan 8.230 nan 0.000 0.441 147 S N -3.306 112.495 115.700 0.167 0.000 2.593 147 S HA 0.054 4.520 4.470 -0.006 0.000 0.236 147 S C 0.670 175.368 174.600 0.162 0.000 0.991 147 S CA -0.607 57.703 58.200 0.183 0.000 0.963 147 S CB -0.291 63.040 63.200 0.218 0.000 0.865 147 S HN 0.294 nan 8.310 nan 0.000 0.488 148 H N 2.899 122.022 119.070 0.087 0.000 2.948 148 H HA 0.054 4.606 4.556 -0.006 0.000 0.351 148 H C 1.615 176.979 175.328 0.059 0.000 1.079 148 H CA 1.683 57.788 56.048 0.095 0.000 1.407 148 H CB 1.441 31.272 29.762 0.116 0.000 1.373 148 H HN 0.452 nan 8.280 nan 0.000 0.605 149 T N 0.797 115.389 114.554 0.063 0.000 2.915 149 T HA -0.148 4.198 4.350 -0.006 0.000 0.269 149 T C 1.031 175.845 174.700 0.190 0.000 1.071 149 T CA 0.555 62.712 62.100 0.095 0.000 1.132 149 T CB 0.015 68.875 68.868 -0.013 0.000 0.878 149 T HN 0.550 nan 8.240 nan 0.000 0.479 150 N N 0.951 119.907 118.700 0.426 0.000 2.411 150 N HA 0.337 5.073 4.740 -0.006 0.000 0.259 150 N C 1.390 176.893 175.510 -0.010 0.000 1.103 150 N CA 0.263 53.390 53.050 0.127 0.000 0.954 150 N CB 1.227 39.709 38.487 -0.009 0.000 1.085 150 N HN 0.295 nan 8.380 nan 0.000 0.485 151 A N 4.378 127.177 122.820 -0.034 0.000 1.917 151 A HA -0.187 4.129 4.320 -0.006 0.000 0.219 151 A C 2.115 179.629 177.584 -0.118 0.000 1.182 151 A CA 2.036 54.041 52.037 -0.053 0.000 0.633 151 A CB -0.762 18.215 19.000 -0.039 0.000 0.819 151 A HN 0.804 nan 8.150 nan 0.000 0.448 152 A N -1.294 121.397 122.820 -0.216 0.000 1.972 152 A HA -0.057 4.260 4.320 -0.006 0.000 0.219 152 A C 2.259 179.585 177.584 -0.429 0.000 1.169 152 A CA 2.206 54.052 52.037 -0.317 0.000 0.635 152 A CB -1.078 17.666 19.000 -0.427 0.000 0.810 152 A HN 0.451 nan 8.150 nan 0.000 0.446 153 T N -0.404 113.840 114.554 -0.516 0.000 2.812 153 T HA -0.088 4.258 4.350 -0.006 0.000 0.264 153 T C 2.044 176.712 174.700 -0.053 0.000 1.042 153 T CA 1.300 63.193 62.100 -0.345 0.000 1.140 153 T CB -0.192 68.333 68.868 -0.572 0.000 0.870 153 T HN 0.519 nan 8.240 nan 0.000 0.445 154 R N 1.132 121.606 120.500 -0.043 0.000 2.075 154 R HA 0.066 4.403 4.340 -0.006 0.000 0.232 154 R C 2.822 179.122 176.300 -0.000 0.000 1.126 154 R CA 1.253 57.360 56.100 0.013 0.000 0.963 154 R CB -0.482 29.825 30.300 0.012 0.000 0.858 154 R HN 0.348 nan 8.270 nan 0.000 0.435 155 A N 1.189 123.995 122.820 -0.023 0.000 1.933 155 A HA -0.237 4.079 4.320 -0.006 0.000 0.218 155 A C 2.132 179.730 177.584 0.023 0.000 1.175 155 A CA 1.342 53.372 52.037 -0.012 0.000 0.628 155 A CB -0.484 18.501 19.000 -0.024 0.000 0.814 155 A HN 0.383 nan 8.150 nan 0.000 0.444 156 Q N -0.495 119.336 119.800 0.052 0.000 2.084 156 Q HA -0.132 4.205 4.340 -0.006 0.000 0.202 156 Q C 2.151 178.248 176.000 0.162 0.000 0.978 156 Q CA 1.599 57.469 55.803 0.111 0.000 0.844 156 Q CB -0.330 28.493 28.738 0.142 0.000 0.898 156 Q HN 0.597 nan 8.270 nan 0.000 0.426 157 A N -0.109 122.811 122.820 0.167 0.000 1.930 157 A HA -0.097 4.220 4.320 -0.006 0.000 0.217 157 A C 2.186 179.800 177.584 0.050 0.000 1.175 157 A CA 1.318 53.409 52.037 0.089 0.000 0.627 157 A CB -0.579 18.388 19.000 -0.054 0.000 0.815 157 A HN 0.301 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 -0.236 3.881 4.120 -0.006 0.000 0.246 158 V C 2.626 178.713 176.094 -0.011 0.000 1.049 158 V CA 2.413 64.701 62.300 -0.020 0.000 1.024 158 V CB -0.664 31.136 31.823 -0.037 0.000 0.648 158 V HN 0.731 nan 8.190 nan 0.000 0.447 159 E N -0.019 120.189 120.200 0.015 0.000 2.118 159 E HA -0.277 4.069 4.350 -0.006 0.000 0.195 159 E C 2.201 178.810 176.600 0.016 0.000 0.992 159 E CA 1.827 58.231 56.400 0.007 0.000 0.804 159 E CB -0.522 29.192 29.700 0.024 0.000 0.741 159 E HN 0.756 nan 8.360 nan 0.000 0.458 160 H N 0.051 119.108 119.070 -0.022 0.000 2.353 160 H HA -0.075 4.478 4.556 -0.006 0.000 0.300 160 H C 1.679 176.974 175.328 -0.056 0.000 1.090 160 H CA 1.661 57.691 56.048 -0.030 0.000 1.327 160 H CB 0.017 29.770 29.762 -0.015 0.000 1.383 160 H HN 0.217 nan 8.280 nan 0.000 0.508 161 N N 0.664 119.262 118.700 -0.171 0.000 2.166 161 N HA -0.115 4.622 4.740 -0.006 0.000 0.186 161 N C 2.339 177.730 175.510 -0.198 0.000 1.019 161 N CA 0.882 53.803 53.050 -0.215 0.000 0.856 161 N CB -0.014 38.415 38.487 -0.096 0.000 0.993 161 N HN 0.381 nan 8.380 nan 0.000 0.426 162 L N 1.224 122.356 121.223 -0.152 0.000 2.083 162 L HA -0.141 4.196 4.340 -0.006 0.000 0.209 162 L C 2.478 179.244 176.870 -0.174 0.000 1.083 162 L CA 1.050 55.796 54.840 -0.156 0.000 0.752 162 L CB -0.368 41.619 42.059 -0.119 0.000 0.899 162 L HN 0.233 nan 8.230 nan 0.000 0.433 163 E N -0.288 119.810 120.200 -0.170 0.000 2.110 163 E HA -0.229 4.118 4.350 -0.006 0.000 0.193 163 E C 2.333 178.826 176.600 -0.178 0.000 0.988 163 E CA 1.481 57.788 56.400 -0.155 0.000 0.804 163 E CB 0.018 29.644 29.700 -0.123 0.000 0.745 163 E HN 0.532 nan 8.360 nan 0.000 0.458 164 C N 0.391 119.541 119.300 -0.250 0.000 2.425 164 C HA -0.090 4.367 4.460 -0.006 0.000 0.277 164 C C 2.521 177.464 174.990 -0.077 0.000 1.280 164 C CA 0.401 59.308 59.018 -0.186 0.000 1.744 164 C CB -0.829 26.769 27.740 -0.238 0.000 1.989 164 C HN 0.504 nan 8.230 nan 0.000 0.491 165 I N 0.706 121.192 120.570 -0.139 0.000 2.226 165 I HA -0.170 3.996 4.170 -0.006 0.000 0.245 165 I C 2.575 178.520 176.117 -0.286 0.000 1.100 165 I CA 1.308 62.442 61.300 -0.277 0.000 1.374 165 I CB -0.545 37.167 38.000 -0.480 0.000 1.057 165 I HN 0.345 nan 8.210 nan 0.000 0.413 166 E N 0.872 120.946 120.200 -0.210 0.000 2.077 166 E HA -0.173 4.174 4.350 -0.006 0.000 0.193 166 E C 2.279 178.829 176.600 -0.084 0.000 0.989 166 E CA 1.297 57.602 56.400 -0.158 0.000 0.800 166 E CB -0.220 29.403 29.700 -0.128 0.000 0.746 166 E HN 0.539 nan 8.360 nan 0.000 0.452 167 I N 0.596 121.130 120.570 -0.061 0.000 2.179 167 I HA -0.177 3.990 4.170 -0.006 0.000 0.242 167 I C 2.501 178.619 176.117 0.001 0.000 1.088 167 I CA 1.291 62.567 61.300 -0.041 0.000 1.357 167 I CB -0.583 37.386 38.000 -0.051 0.000 1.051 167 I HN 0.111 nan 8.210 nan 0.000 0.409 168 G N 0.912 109.777 108.800 0.108 0.000 2.418 168 G HA2 -0.240 3.717 3.960 -0.006 0.000 0.217 168 G HA3 -0.240 3.717 3.960 -0.006 0.000 0.217 168 G C 1.720 176.823 174.900 0.337 0.000 1.158 168 G CA 0.628 45.889 45.100 0.269 0.000 0.771 168 G HN 0.319 nan 8.290 nan 0.000 0.545 169 K N 0.537 121.103 120.400 0.277 0.000 2.097 169 K HA 0.041 4.358 4.320 -0.006 0.000 0.206 169 K C 2.813 179.474 176.600 0.101 0.000 1.049 169 K CA 1.057 57.459 56.287 0.193 0.000 0.933 169 K CB -0.174 32.292 32.500 -0.057 0.000 0.717 169 K HN 0.283 nan 8.250 nan 0.000 0.442 170 A N 1.315 124.158 122.820 0.038 0.000 2.066 170 A HA -0.038 4.279 4.320 -0.006 0.000 0.218 170 A C 1.947 179.533 177.584 0.005 0.000 1.157 170 A CA 0.935 52.978 52.037 0.010 0.000 0.670 170 A CB -0.523 18.467 19.000 -0.017 0.000 0.804 170 A HN 0.470 nan 8.150 nan 0.000 0.453 171 I N -5.959 114.599 120.570 -0.020 0.000 4.018 171 I HA 0.519 4.685 4.170 -0.006 0.000 0.337 171 I C 1.085 177.251 176.117 0.081 0.000 1.327 171 I CA 0.627 61.886 61.300 -0.067 0.000 1.100 171 I CB 0.409 38.154 38.000 -0.424 0.000 1.025 171 I HN 0.292 nan 8.210 nan 0.000 0.396 172 G N 1.459 110.321 108.800 0.104 0.000 2.163 172 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.213 172 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.213 172 G C 0.305 175.248 174.900 0.073 0.000 0.991 172 G CA 0.208 45.380 45.100 0.119 0.000 0.653 172 G HN 0.533 nan 8.290 nan 0.000 0.518 173 S N -0.260 115.471 115.700 0.052 0.000 2.593 173 S HA 0.611 5.078 4.470 -0.006 0.000 0.269 173 S C 0.944 175.225 174.600 -0.532 0.000 1.334 173 S CA 0.277 58.389 58.200 -0.147 0.000 1.015 173 S CB 0.767 63.895 63.200 -0.119 0.000 0.912 173 S HN 0.190 nan 8.310 nan 0.000 0.541 174 K N 1.314 121.153 120.400 -0.935 0.000 2.619 174 K HA 0.471 4.788 4.320 -0.006 0.000 0.201 174 K C -0.560 175.037 176.600 -1.673 0.000 1.090 174 K CA -0.017 55.366 56.287 -1.507 0.000 1.063 174 K CB 0.737 32.858 32.500 -0.632 0.000 0.810 174 K HN 0.605 nan 8.250 nan 0.000 0.506 175 A N 0.693 122.552 122.820 -1.602 0.000 2.608 175 A HA 0.653 4.970 4.320 -0.006 0.000 0.292 175 A C -2.149 175.194 177.584 -0.402 0.000 1.066 175 A CA -0.737 50.802 52.037 -0.830 0.000 0.676 175 A CB 1.252 19.897 19.000 -0.592 0.000 1.277 175 A HN 0.087 nan 8.150 nan 0.000 0.413 176 L N 0.662 121.816 121.223 -0.114 0.000 2.381 176 L HA 0.795 5.132 4.340 -0.006 0.000 0.274 176 L C -0.522 176.375 176.870 0.045 0.000 0.988 176 L CA 0.261 55.136 54.840 0.058 0.000 0.824 176 L CB 2.105 44.257 42.059 0.154 0.000 1.263 176 L HN 0.655 nan 8.230 nan 0.000 0.410 177 T N 4.521 119.156 114.554 0.134 0.000 2.767 177 T HA 0.594 4.941 4.350 -0.006 0.000 0.284 177 T C -0.701 174.098 174.700 0.165 0.000 0.973 177 T CA -0.300 61.934 62.100 0.224 0.000 0.996 177 T CB 1.242 70.284 68.868 0.290 0.000 0.927 177 T HN 0.370 nan 8.240 nan 0.000 0.456 178 V N 4.538 124.566 119.914 0.191 0.000 2.326 178 V HA 0.446 4.563 4.120 -0.006 0.000 0.281 178 V C -0.932 175.316 176.094 0.257 0.000 1.015 178 V CA -0.969 61.437 62.300 0.176 0.000 0.823 178 V CB 0.842 32.740 31.823 0.126 0.000 1.009 178 V HN 0.905 nan 8.190 nan 0.000 0.436 179 W N 8.388 129.759 121.300 0.117 0.000 2.600 179 W HA 0.814 5.471 4.660 -0.005 0.000 0.325 179 W C -0.788 175.816 176.519 0.142 0.000 1.034 179 W CA -0.926 56.483 57.345 0.107 0.000 1.226 179 W CB 1.319 30.827 29.460 0.080 0.000 1.379 179 W HN 0.594 nan 8.180 nan 0.000 0.466 180 I N 2.783 122.792 120.570 -0.935 0.000 3.002 180 I HA 0.809 4.976 4.170 -0.006 0.000 0.310 180 I C 0.778 176.137 176.117 -1.262 0.000 1.087 180 I CA -1.189 59.587 61.300 -0.873 0.000 1.017 180 I CB 2.137 39.940 38.000 -0.329 0.000 1.226 180 I HN 0.642 nan 8.210 nan 0.000 0.443 181 G N 1.190 109.490 108.800 -0.834 0.000 3.042 181 G HA2 0.052 4.009 3.960 -0.006 0.000 0.212 181 G HA3 0.052 4.009 3.960 -0.006 0.000 0.212 181 G C -0.003 174.726 174.900 -0.284 0.000 1.166 181 G CA -0.128 44.636 45.100 -0.560 0.000 0.767 181 G HN 0.730 nan 8.290 nan 0.000 0.546 182 D N 0.898 121.160 120.400 -0.228 0.000 2.752 182 D HA 0.398 5.035 4.640 -0.006 0.000 0.225 182 D C 0.940 177.188 176.300 -0.087 0.000 1.104 182 D CA 1.847 55.787 54.000 -0.099 0.000 0.832 182 D CB 0.789 41.562 40.800 -0.045 0.000 1.161 182 D HN 0.386 nan 8.370 nan 0.000 0.505 183 G N 0.087 108.874 108.800 -0.022 0.000 2.360 183 G HA2 0.505 4.462 3.960 -0.006 0.000 0.276 183 G HA3 0.505 4.462 3.960 -0.006 0.000 0.276 183 G C -1.382 173.566 174.900 0.081 0.000 1.256 183 G CA -0.170 44.933 45.100 0.006 0.000 0.890 183 G HN 0.793 nan 8.290 nan 0.000 0.486 184 S N -1.228 114.549 115.700 0.129 0.000 2.588 184 S HA 0.652 5.119 4.470 -0.006 0.000 0.275 184 S C -0.357 174.375 174.600 0.221 0.000 1.130 184 S CA -0.716 57.614 58.200 0.218 0.000 0.855 184 S CB 2.221 65.612 63.200 0.319 0.000 1.116 184 S HN 0.423 nan 8.310 nan 0.000 0.472 185 N N -0.390 118.413 118.700 0.172 0.000 2.220 185 N HA 0.413 5.149 4.740 -0.006 0.000 0.195 185 N C -1.425 173.836 175.510 -0.415 0.000 1.123 185 N CA 0.208 53.217 53.050 -0.067 0.000 0.874 185 N CB 0.031 38.401 38.487 -0.194 0.000 0.995 185 N HN 0.593 nan 8.380 nan 0.000 0.498 186 F N -0.005 120.023 119.950 0.129 0.000 2.578 186 F HA 0.449 4.973 4.527 -0.005 0.000 0.311 186 F C -2.280 173.336 175.800 -0.307 0.000 1.094 186 F CA -2.464 55.474 58.000 -0.103 0.000 0.923 186 F CB 1.980 40.949 39.000 -0.052 0.000 1.230 186 F HN -0.296 nan 8.300 nan 0.000 0.450 187 P HA 0.227 nan 4.420 nan 0.000 0.268 187 P C 0.694 177.902 177.300 -0.153 0.000 1.204 187 P CA 1.186 63.957 63.100 -0.548 0.000 0.768 187 P CB 0.781 32.181 31.700 -0.501 0.000 0.842 188 G N 2.225 110.952 108.800 -0.121 0.000 2.299 188 G HA2 -0.364 3.592 3.960 -0.006 0.000 0.237 188 G HA3 -0.364 3.592 3.960 -0.006 0.000 0.237 188 G C 1.297 176.154 174.900 -0.073 0.000 1.027 188 G CA 0.509 45.542 45.100 -0.111 0.000 0.619 188 G HN 0.566 nan 8.290 nan 0.000 0.513 189 Q N 0.681 120.483 119.800 0.004 0.000 2.112 189 Q HA 0.050 4.387 4.340 -0.006 0.000 0.206 189 Q C 0.962 176.960 176.000 -0.002 0.000 0.987 189 Q CA 1.853 57.676 55.803 0.033 0.000 0.858 189 Q CB -0.099 28.741 28.738 0.171 0.000 0.905 189 Q HN 0.577 nan 8.270 nan 0.000 0.420 190 S N 0.477 116.179 115.700 0.004 0.000 2.566 190 S HA 0.312 4.779 4.470 -0.006 0.000 0.298 190 S C -0.876 173.637 174.600 -0.145 0.000 1.083 190 S CA -0.926 57.263 58.200 -0.018 0.000 0.978 190 S CB 1.569 64.822 63.200 0.090 0.000 1.073 190 S HN 0.324 nan 8.310 nan 0.000 0.491 191 N N 1.442 120.085 118.700 -0.095 0.000 2.439 191 N HA 0.177 4.913 4.740 -0.006 0.000 0.249 191 N C 0.242 175.751 175.510 -0.002 0.000 1.003 191 N CA -0.345 52.624 53.050 -0.135 0.000 0.942 191 N CB 0.169 38.621 38.487 -0.057 0.000 1.115 191 N HN 0.380 nan 8.380 nan 0.000 0.505 192 F N 2.099 122.075 119.950 0.042 0.000 2.087 192 F HA -0.199 4.324 4.527 -0.005 0.000 0.299 192 F C 2.454 178.287 175.800 0.055 0.000 1.100 192 F CA 1.281 59.294 58.000 0.023 0.000 1.226 192 F CB -1.210 37.784 39.000 -0.009 0.000 0.983 192 F HN 0.425 nan 8.300 nan 0.000 0.479 193 T N 0.162 114.872 114.554 0.261 0.000 2.737 193 T HA -0.119 4.227 4.350 -0.006 0.000 0.265 193 T C 2.167 176.972 174.700 0.175 0.000 1.038 193 T CA 1.053 63.279 62.100 0.211 0.000 1.144 193 T CB -0.100 68.855 68.868 0.144 0.000 0.866 193 T HN 0.025 nan 8.240 nan 0.000 0.434 194 R N 1.428 121.998 120.500 0.116 0.000 2.096 194 R HA 0.126 4.463 4.340 -0.006 0.000 0.235 194 R C 2.673 179.040 176.300 0.111 0.000 1.127 194 R CA 1.343 57.493 56.100 0.083 0.000 0.968 194 R CB -1.208 29.118 30.300 0.044 0.000 0.861 194 R HN 0.450 nan 8.270 nan 0.000 0.440 195 A N 0.485 123.391 122.820 0.143 0.000 1.902 195 A HA -0.156 4.161 4.320 -0.006 0.000 0.217 195 A C 1.993 179.725 177.584 0.246 0.000 1.181 195 A CA 1.030 53.165 52.037 0.163 0.000 0.623 195 A CB -0.601 18.491 19.000 0.154 0.000 0.818 195 A HN 0.261 nan 8.150 nan 0.000 0.443 196 F N 1.112 121.101 119.950 0.065 0.000 2.186 196 F HA -0.056 4.468 4.527 -0.005 0.000 0.299 196 F C 2.092 177.954 175.800 0.104 0.000 1.090 196 F CA 1.581 59.614 58.000 0.055 0.000 1.307 196 F CB -0.485 38.517 39.000 0.003 0.000 1.019 196 F HN 0.394 nan 8.300 nan 0.000 0.489 197 E N -0.148 120.082 120.200 0.050 0.000 2.051 197 E HA -0.215 4.132 4.350 -0.006 0.000 0.192 197 E C 2.340 178.917 176.600 -0.038 0.000 0.991 197 E CA 1.223 57.578 56.400 -0.076 0.000 0.799 197 E CB -0.204 29.485 29.700 -0.019 0.000 0.748 197 E HN 0.401 nan 8.360 nan 0.000 0.449 198 R N -0.046 120.479 120.500 0.042 0.000 2.091 198 R HA -0.184 4.152 4.340 -0.006 0.000 0.238 198 R C 2.375 178.709 176.300 0.056 0.000 1.136 198 R CA 1.528 57.655 56.100 0.046 0.000 0.959 198 R CB -0.482 29.864 30.300 0.078 0.000 0.856 198 R HN 0.289 nan 8.270 nan 0.000 0.437 199 Y N 1.670 121.964 120.300 -0.010 0.000 2.145 199 Y HA -0.184 4.363 4.550 -0.006 0.000 0.286 199 Y C 1.997 177.850 175.900 -0.078 0.000 1.145 199 Y CA 1.464 59.563 58.100 -0.002 0.000 1.148 199 Y CB -0.317 38.206 38.460 0.106 0.000 0.981 199 Y HN -0.067 nan 8.280 nan 0.000 0.507 200 L N -0.790 120.413 121.223 -0.032 0.000 2.046 200 L HA -0.244 4.093 4.340 -0.006 0.000 0.208 200 L C 2.844 179.592 176.870 -0.204 0.000 1.077 200 L CA 1.660 56.383 54.840 -0.194 0.000 0.747 200 L CB -0.874 40.974 42.059 -0.351 0.000 0.896 200 L HN 0.270 nan 8.230 nan 0.000 0.432 201 S N -0.377 115.231 115.700 -0.155 0.000 2.356 201 S HA -0.185 4.281 4.470 -0.006 0.000 0.223 201 S C 2.137 176.658 174.600 -0.132 0.000 1.032 201 S CA 1.296 59.422 58.200 -0.125 0.000 1.005 201 S CB -0.101 63.047 63.200 -0.085 0.000 0.867 201 S HN 0.438 nan 8.310 nan 0.000 0.449 202 A N 1.932 124.663 122.820 -0.149 0.000 1.877 202 A HA -0.024 4.292 4.320 -0.006 0.000 0.216 202 A C 2.273 179.740 177.584 -0.196 0.000 1.186 202 A CA 1.688 53.633 52.037 -0.153 0.000 0.620 202 A CB -0.648 18.263 19.000 -0.148 0.000 0.822 202 A HN 0.548 nan 8.150 nan 0.000 0.443 203 M N -0.357 119.051 119.600 -0.319 0.000 2.267 203 M HA -0.140 4.336 4.480 -0.006 0.000 0.263 203 M C 2.409 178.634 176.300 -0.125 0.000 1.063 203 M CA 1.435 56.563 55.300 -0.287 0.000 1.090 203 M CB -1.364 30.969 32.600 -0.445 0.000 1.392 203 M HN 0.522 nan 8.290 nan 0.000 0.422 204 A N -0.378 122.365 122.820 -0.129 0.000 1.969 204 A HA -0.187 4.129 4.320 -0.006 0.000 0.218 204 A C 2.114 179.691 177.584 -0.011 0.000 1.169 204 A CA 1.810 53.799 52.037 -0.079 0.000 0.635 204 A CB -0.652 18.277 19.000 -0.118 0.000 0.810 204 A HN 0.585 nan 8.150 nan 0.000 0.445 205 E N -0.212 119.961 120.200 -0.045 0.000 2.152 205 E HA -0.100 4.246 4.350 -0.006 0.000 0.192 205 E C 1.777 178.358 176.600 -0.031 0.000 0.983 205 E CA 0.845 57.224 56.400 -0.035 0.000 0.818 205 E CB -0.173 29.496 29.700 -0.052 0.000 0.758 205 E HN 0.679 nan 8.360 nan 0.000 0.467 206 I N 0.231 120.778 120.570 -0.038 0.000 2.252 206 I HA -0.246 3.921 4.170 -0.006 0.000 0.245 206 I C 2.248 178.351 176.117 -0.024 0.000 1.102 206 I CA 0.969 62.238 61.300 -0.051 0.000 1.385 206 I CB -0.369 37.594 38.000 -0.061 0.000 1.064 206 I HN 0.230 nan 8.210 nan 0.000 0.414 207 Y N 2.037 122.279 120.300 -0.097 0.000 2.165 207 Y HA -0.322 4.224 4.550 -0.006 0.000 0.286 207 Y C 2.585 178.436 175.900 -0.082 0.000 1.155 207 Y CA 1.866 59.919 58.100 -0.079 0.000 1.164 207 Y CB -0.219 38.199 38.460 -0.070 0.000 0.978 207 Y HN -0.006 nan 8.280 nan 0.000 0.513 208 K N -0.436 120.039 120.400 0.125 0.000 2.211 208 K HA -0.112 4.204 4.320 -0.006 0.000 0.204 208 K C 1.811 178.361 176.600 -0.082 0.000 1.047 208 K CA 1.243 57.556 56.287 0.042 0.000 0.935 208 K CB -0.576 31.939 32.500 0.025 0.000 0.728 208 K HN 0.450 nan 8.250 nan 0.000 0.452 209 G N 0.650 109.373 108.800 -0.128 0.000 3.088 209 G HA2 0.120 4.076 3.960 -0.006 0.000 0.212 209 G HA3 0.120 4.076 3.960 -0.006 0.000 0.212 209 G C 0.154 174.877 174.900 -0.295 0.000 1.173 209 G CA -0.366 44.620 45.100 -0.191 0.000 0.779 209 G HN 0.072 nan 8.290 nan 0.000 0.540 210 L N 1.236 122.268 121.223 -0.319 0.000 2.331 210 L HA 0.293 4.630 4.340 -0.006 0.000 0.278 210 L C -1.967 174.696 176.870 -0.346 0.000 1.106 210 L CA -1.805 52.804 54.840 -0.384 0.000 0.824 210 L CB 1.337 43.155 42.059 -0.401 0.000 1.142 210 L HN -0.085 nan 8.230 nan 0.000 0.443 211 P HA 0.039 nan 4.420 nan 0.000 0.273 211 P C 0.003 177.244 177.300 -0.099 0.000 1.250 211 P CA -0.383 62.551 63.100 -0.277 0.000 0.793 211 P CB 0.585 32.059 31.700 -0.376 0.000 1.011 212 D N 0.389 120.760 120.400 -0.048 0.000 2.182 212 D HA -0.152 4.484 4.640 -0.006 0.000 0.201 212 D C 0.762 177.082 176.300 0.034 0.000 0.986 212 D CA 1.479 55.471 54.000 -0.013 0.000 0.847 212 D CB -0.391 40.406 40.800 -0.005 0.000 0.942 212 D HN 0.536 nan 8.370 nan 0.000 0.467 213 D N -1.385 119.074 120.400 0.098 0.000 2.427 213 D HA -0.017 4.620 4.640 -0.006 0.000 0.224 213 D C -0.083 176.311 176.300 0.157 0.000 1.157 213 D CA -0.472 53.592 54.000 0.107 0.000 0.828 213 D CB -0.603 40.249 40.800 0.086 0.000 0.974 213 D HN 0.070 nan 8.370 nan 0.000 0.498 214 W N 1.051 122.269 121.300 -0.136 0.000 2.576 214 W HA 0.512 5.168 4.660 -0.005 0.000 0.360 214 W C 0.445 176.822 176.519 -0.237 0.000 1.109 214 W CA -0.731 56.507 57.345 -0.179 0.000 1.237 214 W CB 1.340 30.683 29.460 -0.197 0.000 1.369 214 W HN -0.394 nan 8.180 nan 0.000 0.609 215 K N 1.458 121.763 120.400 -0.158 0.000 2.395 215 K HA 0.659 4.975 4.320 -0.006 0.000 0.247 215 K C -1.779 174.537 176.600 -0.472 0.000 0.973 215 K CA -1.346 54.733 56.287 -0.347 0.000 0.828 215 K CB 2.411 34.590 32.500 -0.535 0.000 1.272 215 K HN 0.214 nan 8.250 nan 0.000 0.439 216 L N 2.462 123.461 121.223 -0.373 0.000 2.343 216 L HA 0.497 4.834 4.340 -0.006 0.000 0.278 216 L C -1.762 175.031 176.870 -0.128 0.000 0.996 216 L CA -0.309 54.399 54.840 -0.219 0.000 0.831 216 L CB 0.612 42.666 42.059 -0.009 0.000 1.232 216 L HN 0.377 nan 8.230 nan 0.000 0.413 217 F N 2.899 122.893 119.950 0.073 0.000 2.411 217 F HA 0.602 5.126 4.527 -0.005 0.000 0.352 217 F C 0.503 176.353 175.800 0.083 0.000 1.123 217 F CA -0.872 57.162 58.000 0.057 0.000 1.044 217 F CB 1.720 40.724 39.000 0.006 0.000 1.135 217 F HN 0.528 nan 8.300 nan 0.000 0.461 218 S N 1.568 117.453 115.700 0.309 0.000 2.489 218 S HA 0.530 4.996 4.470 -0.006 0.000 0.291 218 S C -0.657 174.074 174.600 0.219 0.000 1.151 218 S CA -0.889 57.473 58.200 0.270 0.000 1.082 218 S CB 1.959 65.342 63.200 0.306 0.000 1.019 218 S HN 0.687 nan 8.310 nan 0.000 0.492 219 E N 2.849 123.178 120.200 0.214 0.000 2.129 219 E HA 0.199 4.545 4.350 -0.006 0.000 0.268 219 E C -0.231 176.504 176.600 0.226 0.000 0.900 219 E CA -0.757 55.720 56.400 0.129 0.000 0.755 219 E CB 0.571 30.328 29.700 0.094 0.000 1.117 219 E HN 0.914 nan 8.360 nan 0.000 0.410 220 H N 3.187 122.350 119.070 0.156 0.000 2.547 220 H HA 0.505 5.058 4.556 -0.006 0.000 0.362 220 H C -0.798 174.628 175.328 0.163 0.000 1.181 220 H CA -0.664 55.454 56.048 0.116 0.000 1.376 220 H CB 1.333 31.123 29.762 0.047 0.000 1.488 220 H HN 0.366 nan 8.280 nan 0.000 0.583 221 K N 2.578 123.072 120.400 0.157 0.000 2.571 221 K HA 0.095 4.412 4.320 -0.006 0.000 0.252 221 K C 0.648 177.220 176.600 -0.047 0.000 0.956 221 K CA -0.568 55.683 56.287 -0.060 0.000 0.822 221 K CB 2.551 34.952 32.500 -0.165 0.000 1.286 221 K HN 0.709 nan 8.250 nan 0.000 0.439 222 M N 3.362 122.934 119.600 -0.048 0.000 2.108 222 M HA -0.119 4.358 4.480 -0.006 0.000 0.261 222 M C -0.407 175.974 176.300 0.135 0.000 1.066 222 M CA 1.733 57.072 55.300 0.065 0.000 1.107 222 M CB 0.118 32.836 32.600 0.197 0.000 1.356 222 M HN 0.616 nan 8.290 nan 0.000 0.406 223 Y N -2.547 117.706 120.300 -0.077 0.000 2.713 223 Y HA 0.492 5.038 4.550 -0.006 0.000 0.335 223 Y C -1.148 174.685 175.900 -0.111 0.000 1.222 223 Y CA -1.698 56.349 58.100 -0.089 0.000 1.061 223 Y CB 0.283 38.749 38.460 0.010 0.000 1.314 223 Y HN 0.309 nan 8.280 nan 0.000 0.453 224 E N 1.712 121.775 120.200 -0.228 0.000 7.504 224 E HA -0.111 4.235 4.350 -0.006 0.000 0.337 224 E C -2.385 174.112 176.600 -0.172 0.000 0.701 224 E CA 0.465 56.666 56.400 -0.332 0.000 1.302 224 E CB 0.169 29.765 29.700 -0.173 0.000 0.927 224 E HN 0.653 nan 8.360 nan 0.000 0.263 225 P HA -0.033 nan 4.420 nan 0.000 0.226 225 P C 0.295 177.104 177.300 -0.818 0.000 1.153 225 P CA 1.220 64.078 63.100 -0.403 0.000 0.777 225 P CB 0.181 31.802 31.700 -0.131 0.000 0.794 226 A N -0.236 122.256 122.820 -0.545 0.000 2.366 226 A HA 0.382 4.699 4.320 -0.006 0.000 0.272 226 A C -0.055 177.230 177.584 -0.498 0.000 1.135 226 A CA -0.326 51.458 52.037 -0.422 0.000 0.804 226 A CB -0.359 18.540 19.000 -0.168 0.000 1.064 226 A HN -0.027 nan 8.150 nan 0.000 0.499 227 F N 1.197 121.193 119.950 0.076 0.000 2.639 227 F HA 0.210 4.733 4.527 -0.006 0.000 0.302 227 F C 0.864 176.702 175.800 0.063 0.000 1.097 227 F CA 0.087 58.125 58.000 0.063 0.000 1.294 227 F CB -0.069 38.939 39.000 0.014 0.000 1.027 227 F HN 0.805 nan 8.300 nan 0.000 0.550 228 Y N -0.183 120.158 120.300 0.069 0.000 2.921 228 Y HA 0.357 4.904 4.550 -0.006 0.000 0.246 228 Y C 0.494 176.429 175.900 0.058 0.000 1.030 228 Y CA 0.300 58.432 58.100 0.053 0.000 1.338 228 Y CB 0.236 38.725 38.460 0.047 0.000 1.493 228 Y HN -0.149 nan 8.280 nan 0.000 0.452 229 S N -0.067 115.486 115.700 -0.244 0.000 2.569 229 S HA 0.766 5.233 4.470 -0.006 0.000 0.280 229 S C -1.052 173.465 174.600 -0.138 0.000 1.111 229 S CA -0.389 57.616 58.200 -0.325 0.000 0.887 229 S CB 2.220 65.271 63.200 -0.249 0.000 1.095 229 S HN 0.122 nan 8.310 nan 0.000 0.476 230 T N 2.151 116.591 114.554 -0.190 0.000 2.886 230 T HA 0.413 4.760 4.350 -0.006 0.000 0.292 230 T C 1.185 175.758 174.700 -0.211 0.000 1.012 230 T CA -0.624 61.382 62.100 -0.156 0.000 0.982 230 T CB 1.639 70.428 68.868 -0.132 0.000 1.018 230 T HN 0.515 nan 8.240 nan 0.000 0.451 231 V N 2.727 122.525 119.914 -0.193 0.000 2.255 231 V HA -0.076 4.041 4.120 -0.006 0.000 0.247 231 V C 1.218 177.063 176.094 -0.414 0.000 1.051 231 V CA 1.450 63.591 62.300 -0.265 0.000 1.018 231 V CB -0.202 31.499 31.823 -0.204 0.000 0.641 231 V HN 0.718 nan 8.190 nan 0.000 0.445 232 V N 3.035 122.737 119.914 -0.353 0.000 2.184 232 V HA 0.150 4.266 4.120 -0.006 0.000 0.262 232 V C 1.222 177.233 176.094 -0.139 0.000 1.209 232 V CA -0.071 62.056 62.300 -0.289 0.000 1.070 232 V CB 0.645 32.346 31.823 -0.205 0.000 1.244 232 V HN 0.615 nan 8.190 nan 0.000 0.477 233 Q N 2.126 121.805 119.800 -0.200 0.000 2.269 233 Q HA 0.005 4.341 4.340 -0.006 0.000 0.201 233 Q C 0.150 176.123 176.000 -0.046 0.000 0.946 233 Q CA 1.421 57.148 55.803 -0.127 0.000 0.877 233 Q CB 0.502 29.116 28.738 -0.208 0.000 0.963 233 Q HN 0.778 nan 8.270 nan 0.000 0.472 234 D N -1.976 118.352 120.400 -0.120 0.000 2.759 234 D HA 0.032 4.668 4.640 -0.006 0.000 0.321 234 D C 0.807 176.829 176.300 -0.463 0.000 1.267 234 D CA -0.503 53.388 54.000 -0.182 0.000 0.933 234 D CB -0.891 39.839 40.800 -0.116 0.000 1.431 234 D HN 0.126 nan 8.370 nan 0.000 0.504 235 W N 0.613 121.446 121.300 -0.779 0.000 2.465 235 W HA 0.120 4.777 4.660 -0.005 0.000 0.268 235 W C 1.015 177.405 176.519 -0.217 0.000 1.242 235 W CA 1.053 58.035 57.345 -0.605 0.000 1.248 235 W CB -1.281 27.952 29.460 -0.379 0.000 1.118 235 W HN 0.446 nan 8.180 nan 0.000 0.587 236 G N 1.667 109.865 108.800 -1.004 0.000 2.414 236 G HA2 -0.259 3.697 3.960 -0.006 0.000 0.215 236 G HA3 -0.259 3.697 3.960 -0.006 0.000 0.215 236 G C 1.505 176.153 174.900 -0.420 0.000 1.188 236 G CA 2.159 46.698 45.100 -0.936 0.000 0.783 236 G HN 0.281 nan 8.290 nan 0.000 0.537 237 T N 1.021 115.352 114.554 -0.372 0.000 2.788 237 T HA -0.144 4.203 4.350 -0.006 0.000 0.268 237 T C 2.342 176.981 174.700 -0.101 0.000 1.044 237 T CA 1.297 63.207 62.100 -0.316 0.000 1.139 237 T CB -0.278 68.283 68.868 -0.512 0.000 0.867 237 T HN 0.226 nan 8.240 nan 0.000 0.454 238 N N 0.442 119.102 118.700 -0.068 0.000 2.120 238 N HA -0.111 4.626 4.740 -0.006 0.000 0.188 238 N C 1.576 177.162 175.510 0.127 0.000 1.024 238 N CA 1.159 54.266 53.050 0.094 0.000 0.852 238 N CB -0.459 38.139 38.487 0.185 0.000 1.003 238 N HN 0.497 nan 8.380 nan 0.000 0.424 239 Y N 1.186 121.485 120.300 -0.002 0.000 2.181 239 Y HA -0.065 4.482 4.550 -0.006 0.000 0.288 239 Y C 2.163 178.074 175.900 0.019 0.000 1.146 239 Y CA 1.380 59.492 58.100 0.020 0.000 1.164 239 Y CB -0.459 37.953 38.460 -0.079 0.000 0.982 239 Y HN 0.041 nan 8.280 nan 0.000 0.515 240 L N -0.378 120.821 121.223 -0.040 0.000 2.079 240 L HA -0.270 4.067 4.340 -0.006 0.000 0.210 240 L C 2.405 179.261 176.870 -0.024 0.000 1.081 240 L CA 1.588 56.410 54.840 -0.031 0.000 0.752 240 L CB -0.603 41.553 42.059 0.161 0.000 0.896 240 L HN 0.300 nan 8.230 nan 0.000 0.433 241 I N -0.275 120.357 120.570 0.104 0.000 2.113 241 I HA -0.280 3.887 4.170 -0.006 0.000 0.238 241 I C 2.836 178.954 176.117 0.002 0.000 1.070 241 I CA 1.271 62.650 61.300 0.131 0.000 1.332 241 I CB -0.529 37.650 38.000 0.298 0.000 1.044 241 I HN 0.187 nan 8.210 nan 0.000 0.402 242 A N 0.087 122.898 122.820 -0.016 0.000 1.908 242 A HA -0.300 4.016 4.320 -0.006 0.000 0.218 242 A C 2.237 179.734 177.584 -0.144 0.000 1.181 242 A CA 2.054 54.073 52.037 -0.029 0.000 0.627 242 A CB -0.690 18.329 19.000 0.032 0.000 0.818 242 A HN 0.429 nan 8.150 nan 0.000 0.445 243 Q N -0.402 119.192 119.800 -0.342 0.000 2.124 243 Q HA -0.104 4.232 4.340 -0.006 0.000 0.202 243 Q C 2.009 177.886 176.000 -0.204 0.000 0.977 243 Q CA 2.470 58.070 55.803 -0.338 0.000 0.850 243 Q CB -0.841 27.534 28.738 -0.604 0.000 0.901 243 Q HN 0.587 nan 8.270 nan 0.000 0.429 244 T N 0.580 115.018 114.554 -0.193 0.000 2.777 244 T HA -0.037 4.310 4.350 -0.006 0.000 0.266 244 T C 1.679 176.244 174.700 -0.226 0.000 1.040 244 T CA 1.231 63.227 62.100 -0.173 0.000 1.141 244 T CB -0.180 68.593 68.868 -0.159 0.000 0.868 244 T HN 0.218 nan 8.240 nan 0.000 0.444 245 L N 0.156 121.225 121.223 -0.257 0.000 2.056 245 L HA 0.210 4.546 4.340 -0.006 0.000 0.207 245 L C 1.519 177.918 176.870 -0.785 0.000 1.078 245 L CA 0.851 55.403 54.840 -0.479 0.000 0.749 245 L CB -0.674 41.187 42.059 -0.330 0.000 0.901 245 L HN 0.515 nan 8.230 nan 0.000 0.433 246 G N -2.383 106.179 108.800 -0.397 0.000 2.369 246 G HA2 -0.022 3.934 3.960 -0.006 0.000 0.307 246 G HA3 -0.022 3.934 3.960 -0.006 0.000 0.307 246 G C -2.613 172.340 174.900 0.087 0.000 1.327 246 G CA -0.552 44.420 45.100 -0.213 0.000 0.963 246 G HN -0.252 nan 8.290 nan 0.000 0.590 247 P HA -0.022 nan 4.420 nan 0.000 0.217 247 P C 1.458 178.881 177.300 0.205 0.000 1.148 247 P CA 1.498 64.700 63.100 0.170 0.000 0.828 247 P CB 0.039 31.824 31.700 0.142 0.000 0.783 248 K N -1.210 119.364 120.400 0.291 0.000 2.459 248 K HA 0.233 4.549 4.320 -0.006 0.000 0.193 248 K C 0.710 177.421 176.600 0.185 0.000 1.030 248 K CA -0.045 56.330 56.287 0.146 0.000 1.026 248 K CB 0.151 32.585 32.500 -0.109 0.000 0.809 248 K HN 0.055 nan 8.250 nan 0.000 0.504 249 A N 1.576 124.606 122.820 0.349 0.000 2.276 249 A HA 0.364 4.680 4.320 -0.006 0.000 0.316 249 A C -0.560 177.160 177.584 0.227 0.000 1.229 249 A CA -0.477 51.724 52.037 0.273 0.000 0.851 249 A CB 0.556 19.721 19.000 0.276 0.000 1.165 249 A HN 0.101 nan 8.150 nan 0.000 0.513 250 Q N 0.375 120.351 119.800 0.294 0.000 2.605 250 Q HA 0.496 4.833 4.340 -0.006 0.000 0.296 250 Q C -1.340 174.851 176.000 0.318 0.000 1.056 250 Q CA -0.830 55.166 55.803 0.321 0.000 0.778 250 Q CB 2.194 31.165 28.738 0.389 0.000 1.497 250 Q HN 0.763 nan 8.270 nan 0.000 0.443 251 C N 1.340 120.764 119.300 0.205 0.000 2.350 251 C HA 0.610 5.067 4.460 -0.006 0.000 0.348 251 C C -0.222 174.736 174.990 -0.053 0.000 1.260 251 C CA -0.661 58.447 59.018 0.151 0.000 1.966 251 C CB -0.169 27.702 27.740 0.218 0.000 2.380 251 C HN 0.636 nan 8.230 nan 0.000 0.535 252 L N 3.437 124.602 121.223 -0.096 0.000 2.296 252 L HA 0.659 4.995 4.340 -0.006 0.000 0.286 252 L C -0.780 175.889 176.870 -0.335 0.000 1.023 252 L CA -0.125 54.500 54.840 -0.358 0.000 0.812 252 L CB 0.986 42.798 42.059 -0.412 0.000 1.223 252 L HN 0.544 nan 8.230 nan 0.000 0.421 253 V N 4.382 124.047 119.914 -0.416 0.000 2.333 253 V HA 0.276 4.392 4.120 -0.006 0.000 0.274 253 V C -0.315 175.616 176.094 -0.273 0.000 1.028 253 V CA -0.560 61.582 62.300 -0.264 0.000 0.851 253 V CB 1.211 32.932 31.823 -0.170 0.000 1.000 253 V HN 0.655 nan 8.190 nan 0.000 0.456 254 D N 4.526 124.703 120.400 -0.372 0.000 2.373 254 D HA 0.296 4.933 4.640 -0.006 0.000 0.227 254 D C 1.160 177.363 176.300 -0.162 0.000 1.091 254 D CA -0.379 53.380 54.000 -0.403 0.000 0.840 254 D CB 1.702 41.887 40.800 -1.025 0.000 1.060 254 D HN 0.384 nan 8.370 nan 0.000 0.502 255 L N 2.964 124.175 121.223 -0.019 0.000 2.064 255 L HA -0.174 4.163 4.340 -0.006 0.000 0.216 255 L C 2.120 179.106 176.870 0.194 0.000 1.077 255 L CA 1.719 56.621 54.840 0.104 0.000 0.766 255 L CB -0.415 41.679 42.059 0.059 0.000 0.890 255 L HN 0.476 nan 8.230 nan 0.000 0.435 256 G N -2.443 106.421 108.800 0.107 0.000 3.181 256 G HA2 -0.046 3.910 3.960 -0.006 0.000 0.219 256 G HA3 -0.046 3.910 3.960 -0.006 0.000 0.219 256 G C 0.798 175.846 174.900 0.247 0.000 1.182 256 G CA -0.242 44.963 45.100 0.175 0.000 0.791 256 G HN 0.542 nan 8.290 nan 0.000 0.537 257 H N -0.390 118.635 119.070 -0.074 0.000 2.507 257 H HA 0.200 4.753 4.556 -0.006 0.000 0.294 257 H C -0.124 174.979 175.328 -0.375 0.000 1.064 257 H CA -0.443 55.434 56.048 -0.285 0.000 1.138 257 H CB 0.442 29.945 29.762 -0.432 0.000 1.515 257 H HN 0.400 nan 8.280 nan 0.000 0.547 258 H N -0.414 118.772 119.070 0.194 0.000 2.710 258 H HA 0.496 5.048 4.556 -0.006 0.000 0.361 258 H C -0.103 175.328 175.328 0.171 0.000 1.175 258 H CA -0.609 55.553 56.048 0.190 0.000 1.206 258 H CB 1.062 30.922 29.762 0.164 0.000 1.750 258 H HN 0.247 nan 8.280 nan 0.000 0.553 259 A N 1.776 124.762 122.820 0.276 0.000 2.448 259 A HA 0.264 4.581 4.320 -0.006 0.000 0.239 259 A C -2.161 175.527 177.584 0.175 0.000 1.080 259 A CA -1.049 51.110 52.037 0.204 0.000 0.779 259 A CB -0.617 18.471 19.000 0.146 0.000 1.026 259 A HN 0.535 nan 8.150 nan 0.000 0.499 260 P HA 0.069 nan 4.420 nan 0.000 0.264 260 P C 0.012 177.361 177.300 0.082 0.000 1.183 260 P CA 0.590 63.755 63.100 0.109 0.000 0.763 260 P CB 0.223 31.980 31.700 0.095 0.000 0.807 261 N N -1.358 117.380 118.700 0.063 0.000 2.936 261 N HA -0.140 4.597 4.740 -0.006 0.000 0.236 261 N C -0.366 175.164 175.510 0.034 0.000 0.930 261 N CA 1.217 54.292 53.050 0.041 0.000 0.966 261 N CB -2.391 36.118 38.487 0.037 0.000 1.090 261 N HN 0.387 nan 8.380 nan 0.000 0.592 262 T N 1.698 116.284 114.554 0.052 0.000 2.946 262 T HA -0.045 4.302 4.350 -0.006 0.000 0.312 262 T C 0.784 175.463 174.700 -0.035 0.000 1.066 262 T CA -0.008 62.112 62.100 0.033 0.000 1.138 262 T CB 0.505 69.422 68.868 0.081 0.000 1.014 262 T HN 0.159 nan 8.240 nan 0.000 0.544 263 N N 2.998 121.663 118.700 -0.058 0.000 2.521 263 N HA 0.127 4.864 4.740 -0.006 0.000 0.236 263 N C 0.992 176.395 175.510 -0.180 0.000 1.067 263 N CA -0.183 52.807 53.050 -0.100 0.000 0.939 263 N CB 0.060 38.497 38.487 -0.083 0.000 1.201 263 N HN 0.550 nan 8.380 nan 0.000 0.511 264 I N 1.965 122.402 120.570 -0.223 0.000 2.286 264 I HA -0.225 3.942 4.170 -0.006 0.000 0.245 264 I C 2.238 178.203 176.117 -0.254 0.000 1.104 264 I CA 0.726 61.826 61.300 -0.334 0.000 1.397 264 I CB -0.022 37.763 38.000 -0.359 0.000 1.072 264 I HN 0.533 nan 8.210 nan 0.000 0.417 265 E N 1.572 121.655 120.200 -0.195 0.000 2.160 265 E HA -0.308 4.038 4.350 -0.006 0.000 0.195 265 E C 2.103 178.593 176.600 -0.183 0.000 0.991 265 E CA 1.473 57.771 56.400 -0.171 0.000 0.810 265 E CB -0.678 28.915 29.700 -0.178 0.000 0.742 265 E HN 0.580 nan 8.360 nan 0.000 0.466 266 M N 0.781 120.257 119.600 -0.206 0.000 2.175 266 M HA -0.055 4.422 4.480 -0.006 0.000 0.264 266 M C 2.289 178.374 176.300 -0.359 0.000 1.063 266 M CA 1.216 56.382 55.300 -0.223 0.000 1.119 266 M CB -0.045 32.445 32.600 -0.183 0.000 1.377 266 M HN 0.012 nan 8.290 nan 0.000 0.415 267 I N -0.252 120.028 120.570 -0.484 0.000 2.208 267 I HA -0.286 3.880 4.170 -0.006 0.000 0.245 267 I C 2.220 178.018 176.117 -0.532 0.000 1.097 267 I CA 1.132 61.934 61.300 -0.829 0.000 1.363 267 I CB -0.474 37.059 38.000 -0.778 0.000 1.051 267 I HN 0.166 nan 8.210 nan 0.000 0.413 268 V N 1.089 120.841 119.914 -0.271 0.000 2.287 268 V HA -0.334 3.783 4.120 -0.006 0.000 0.248 268 V C 2.725 178.754 176.094 -0.108 0.000 1.053 268 V CA 2.119 64.361 62.300 -0.097 0.000 1.027 268 V CB -1.064 30.812 31.823 0.088 0.000 0.646 268 V HN 0.519 nan 8.190 nan 0.000 0.447 269 A N -0.293 122.441 122.820 -0.145 0.000 1.902 269 A HA -0.195 4.122 4.320 -0.006 0.000 0.217 269 A C 2.369 179.886 177.584 -0.112 0.000 1.181 269 A CA 1.490 53.452 52.037 -0.125 0.000 0.623 269 A CB -0.441 18.486 19.000 -0.122 0.000 0.818 269 A HN 0.414 nan 8.150 nan 0.000 0.443 270 R N -0.433 119.959 120.500 -0.181 0.000 2.073 270 R HA -0.028 4.308 4.340 -0.006 0.000 0.234 270 R C 2.108 178.449 176.300 0.068 0.000 1.134 270 R CA 1.273 57.322 56.100 -0.086 0.000 0.952 270 R CB -0.979 29.098 30.300 -0.372 0.000 0.850 270 R HN 0.581 nan 8.270 nan 0.000 0.433 271 L N 0.366 121.567 121.223 -0.036 0.000 2.083 271 L HA -0.143 4.194 4.340 -0.006 0.000 0.209 271 L C 2.469 179.420 176.870 0.136 0.000 1.083 271 L CA 1.082 56.001 54.840 0.131 0.000 0.752 271 L CB -0.385 41.719 42.059 0.075 0.000 0.899 271 L HN 0.110 nan 8.230 nan 0.000 0.433 272 I N -0.645 119.934 120.570 0.014 0.000 2.179 272 I HA -0.326 3.840 4.170 -0.006 0.000 0.242 272 I C 2.705 178.772 176.117 -0.083 0.000 1.088 272 I CA 1.273 62.515 61.300 -0.097 0.000 1.357 272 I CB -0.304 37.522 38.000 -0.290 0.000 1.051 272 I HN 0.372 nan 8.210 nan 0.000 0.409 273 Q N 0.739 120.506 119.800 -0.056 0.000 2.135 273 Q HA -0.206 4.131 4.340 -0.006 0.000 0.204 273 Q C 1.353 177.192 176.000 -0.268 0.000 0.981 273 Q CA 1.814 57.522 55.803 -0.158 0.000 0.856 273 Q CB 0.033 28.690 28.738 -0.135 0.000 0.902 273 Q HN 0.469 nan 8.270 nan 0.000 0.425 274 F N -0.853 119.116 119.950 0.031 0.000 2.668 274 F HA 0.311 4.835 4.527 -0.006 0.000 0.297 274 F C 1.188 177.090 175.800 0.170 0.000 1.124 274 F CA 0.301 58.367 58.000 0.111 0.000 1.353 274 F CB 0.801 39.877 39.000 0.128 0.000 0.992 274 F HN 0.167 nan 8.300 nan 0.000 0.524 275 G N 0.753 109.672 108.800 0.199 0.000 2.258 275 G HA2 -0.329 3.628 3.960 -0.006 0.000 0.274 275 G HA3 -0.329 3.628 3.960 -0.006 0.000 0.274 275 G C 1.045 176.095 174.900 0.250 0.000 1.021 275 G CA 0.256 45.472 45.100 0.194 0.000 0.798 275 G HN 0.237 nan 8.290 nan 0.000 0.507 276 K N -0.882 119.694 120.400 0.293 0.000 2.537 276 K HA 0.292 4.609 4.320 -0.006 0.000 0.206 276 K C 0.514 177.243 176.600 0.214 0.000 1.041 276 K CA -0.547 55.909 56.287 0.282 0.000 1.090 276 K CB 0.609 33.332 32.500 0.371 0.000 0.833 276 K HN 0.398 nan 8.250 nan 0.000 0.493 277 L N 1.080 122.410 121.223 0.179 0.000 2.334 277 L HA 0.293 4.629 4.340 -0.006 0.000 0.286 277 L C 1.144 178.015 176.870 0.001 0.000 1.108 277 L CA 0.189 55.064 54.840 0.059 0.000 0.875 277 L CB 0.768 42.896 42.059 0.116 0.000 1.246 277 L HN 0.212 nan 8.230 nan 0.000 0.439 278 G N 3.032 111.751 108.800 -0.135 0.000 2.395 278 G HA2 0.404 4.361 3.960 -0.006 0.000 0.214 278 G HA3 0.404 4.361 3.960 -0.006 0.000 0.214 278 G C 0.541 175.002 174.900 -0.733 0.000 1.177 278 G CA 0.681 45.597 45.100 -0.306 0.000 0.794 278 G HN 0.967 nan 8.290 nan 0.000 0.532 279 G N -1.965 106.344 108.800 -0.818 0.000 2.340 279 G HA2 0.471 4.428 3.960 -0.006 0.000 0.299 279 G HA3 0.471 4.428 3.960 -0.006 0.000 0.299 279 G C -1.888 172.510 174.900 -0.835 0.000 1.291 279 G CA -1.030 43.620 45.100 -0.749 0.000 0.841 279 G HN 0.060 nan 8.290 nan 0.000 0.500 280 F N -0.400 119.353 119.950 -0.328 0.000 2.561 280 F HA 0.600 5.124 4.527 -0.005 0.000 0.321 280 F C 0.186 175.830 175.800 -0.260 0.000 1.065 280 F CA -0.591 57.154 58.000 -0.426 0.000 0.934 280 F CB 2.554 41.065 39.000 -0.815 0.000 1.215 280 F HN 0.353 nan 8.300 nan 0.000 0.471 281 H N 2.172 121.085 119.070 -0.262 0.000 2.792 281 H HA 0.330 4.882 4.556 -0.006 0.000 0.298 281 H C -1.143 174.064 175.328 -0.201 0.000 1.042 281 H CA -0.715 55.241 56.048 -0.153 0.000 1.300 281 H CB 0.929 30.581 29.762 -0.183 0.000 1.431 281 H HN 0.388 nan 8.280 nan 0.000 0.496 282 F N 3.343 123.396 119.950 0.172 0.000 2.399 282 F HA 0.149 4.673 4.527 -0.006 0.000 0.342 282 F C 0.546 176.387 175.800 0.068 0.000 1.106 282 F CA -0.110 57.957 58.000 0.112 0.000 1.196 282 F CB 0.935 40.006 39.000 0.120 0.000 1.163 282 F HN 0.710 nan 8.300 nan 0.000 0.547 283 N N -0.506 118.345 118.700 0.251 0.000 3.717 283 N HA 0.286 5.022 4.740 -0.006 0.000 0.239 283 N C -2.289 173.307 175.510 0.143 0.000 1.388 283 N CA -1.003 52.142 53.050 0.158 0.000 0.828 283 N CB 0.908 39.448 38.487 0.089 0.000 1.468 283 N HN 0.326 nan 8.380 nan 0.000 0.445 284 D N -1.483 118.985 120.400 0.113 0.000 2.493 284 D HA 0.819 5.456 4.640 -0.006 0.000 0.239 284 D C -1.227 175.123 176.300 0.084 0.000 1.049 284 D CA -0.062 53.998 54.000 0.100 0.000 1.008 284 D CB 2.093 42.951 40.800 0.096 0.000 1.398 284 D HN 0.816 nan 8.370 nan 0.000 0.513 285 S N -0.126 115.615 115.700 0.068 0.000 2.595 285 S HA 0.406 4.873 4.470 -0.006 0.000 0.270 285 S C -0.069 174.527 174.600 -0.007 0.000 1.145 285 S CA -0.773 57.462 58.200 0.059 0.000 0.825 285 S CB 2.446 65.700 63.200 0.089 0.000 1.107 285 S HN 0.476 nan 8.310 nan 0.000 0.461 286 K N -0.861 119.489 120.400 -0.083 0.000 2.504 286 K HA 0.324 4.641 4.320 -0.006 0.000 0.203 286 K C 0.224 176.565 176.600 -0.432 0.000 1.350 286 K CA 0.010 56.097 56.287 -0.333 0.000 0.953 286 K CB 0.131 32.268 32.500 -0.604 0.000 1.243 286 K HN 0.665 nan 8.250 nan 0.000 0.534 287 Y N -0.514 119.846 120.300 0.099 0.000 2.569 287 Y HA 0.395 4.941 4.550 -0.006 0.000 0.278 287 Y C 1.491 177.485 175.900 0.156 0.000 1.130 287 Y CA 0.410 58.578 58.100 0.114 0.000 1.280 287 Y CB 0.269 38.792 38.460 0.106 0.000 1.379 287 Y HN 0.120 nan 8.280 nan 0.000 0.508 288 G N -1.019 107.977 108.800 0.327 0.000 3.253 288 G HA2 0.166 4.122 3.960 -0.006 0.000 0.175 288 G HA3 0.166 4.122 3.960 -0.006 0.000 0.175 288 G C -1.272 173.716 174.900 0.147 0.000 1.098 288 G CA -0.285 44.981 45.100 0.275 0.000 0.790 288 G HN -0.045 nan 8.290 nan 0.000 0.648 289 D N 0.704 121.125 120.400 0.036 0.000 2.713 289 D HA 0.230 4.867 4.640 -0.006 0.000 0.229 289 D C 0.543 176.877 176.300 0.057 0.000 1.136 289 D CA -0.332 53.681 54.000 0.021 0.000 1.010 289 D CB -0.016 40.705 40.800 -0.133 0.000 1.084 289 D HN 0.142 nan 8.370 nan 0.000 0.495 290 D N 0.985 121.449 120.400 0.106 0.000 2.263 290 D HA -0.139 4.497 4.640 -0.006 0.000 0.208 290 D C 0.299 176.646 176.300 0.079 0.000 0.971 290 D CA 0.537 54.607 54.000 0.117 0.000 0.867 290 D CB -0.003 40.890 40.800 0.155 0.000 0.929 290 D HN 0.427 nan 8.370 nan 0.000 0.492 291 D N -0.113 120.324 120.400 0.062 0.000 2.751 291 D HA -0.181 4.456 4.640 -0.006 0.000 0.233 291 D C 0.011 176.324 176.300 0.020 0.000 1.149 291 D CA 0.383 54.401 54.000 0.031 0.000 0.682 291 D CB -1.261 39.541 40.800 0.004 0.000 1.068 291 D HN 0.326 nan 8.370 nan 0.000 0.429 292 L N 0.074 121.333 121.223 0.060 0.000 2.454 292 L HA 0.225 4.562 4.340 -0.006 0.000 0.256 292 L C 0.959 177.887 176.870 0.095 0.000 1.136 292 L CA -0.700 54.186 54.840 0.077 0.000 0.804 292 L CB 0.432 42.545 42.059 0.090 0.000 1.181 292 L HN -0.198 nan 8.230 nan 0.000 0.469 293 D N 1.323 121.797 120.400 0.123 0.000 2.533 293 D HA 0.178 4.815 4.640 -0.006 0.000 0.236 293 D C 0.172 176.540 176.300 0.114 0.000 1.137 293 D CA 0.259 54.340 54.000 0.136 0.000 0.867 293 D CB 0.631 41.502 40.800 0.117 0.000 1.170 293 D HN 0.584 nan 8.370 nan 0.000 0.474 294 A N 2.211 125.105 122.820 0.123 0.000 2.567 294 A HA 0.420 4.737 4.320 -0.006 0.000 0.240 294 A C 1.671 179.317 177.584 0.103 0.000 1.053 294 A CA 0.491 52.607 52.037 0.132 0.000 0.755 294 A CB -0.356 18.729 19.000 0.142 0.000 0.978 294 A HN 0.987 nan 8.150 nan 0.000 0.507 295 G N 1.052 109.921 108.800 0.115 0.000 2.184 295 G HA2 -0.080 3.876 3.960 -0.006 0.000 0.264 295 G HA3 -0.080 3.876 3.960 -0.006 0.000 0.264 295 G C 1.150 176.104 174.900 0.089 0.000 0.975 295 G CA 1.137 46.301 45.100 0.108 0.000 0.642 295 G HN 2.064 nan 8.290 nan 0.000 0.536 296 A N -0.498 122.369 122.820 0.079 0.000 2.119 296 A HA 0.435 4.751 4.320 -0.006 0.000 0.217 296 A C 2.172 179.793 177.584 0.061 0.000 1.153 296 A CA 1.875 53.952 52.037 0.066 0.000 0.692 296 A CB -0.160 18.880 19.000 0.067 0.000 0.799 296 A HN 0.537 nan 8.150 nan 0.000 0.458 297 I N -1.632 118.976 120.570 0.064 0.000 3.443 297 I HA 0.152 4.319 4.170 -0.006 0.000 0.277 297 I C 0.333 176.481 176.117 0.053 0.000 1.169 297 I CA 0.720 62.048 61.300 0.046 0.000 1.419 297 I CB -0.731 37.285 38.000 0.027 0.000 1.331 297 I HN 0.214 nan 8.210 nan 0.000 0.458 298 E N 2.397 122.640 120.200 0.071 0.000 3.108 298 E HA 0.193 4.539 4.350 -0.006 0.000 0.228 298 E C -1.805 174.870 176.600 0.125 0.000 1.176 298 E CA -1.383 55.068 56.400 0.086 0.000 0.881 298 E CB 1.717 31.454 29.700 0.061 0.000 1.354 298 E HN 0.128 nan 8.360 nan 0.000 0.400 299 P HA -0.206 nan 4.420 nan 0.000 0.220 299 P C 1.172 178.640 177.300 0.280 0.000 1.148 299 P CA 0.943 64.186 63.100 0.238 0.000 0.803 299 P CB 0.247 32.109 31.700 0.269 0.000 0.782 300 Y N 1.923 122.203 120.300 -0.034 0.000 2.200 300 Y HA -0.095 4.452 4.550 -0.004 0.000 0.290 300 Y C 2.868 178.723 175.900 -0.075 0.000 1.137 300 Y CA 1.155 59.039 58.100 -0.360 0.000 1.163 300 Y CB -0.856 37.321 38.460 -0.471 0.000 0.988 300 Y HN -0.213 nan 8.280 nan 0.000 0.518 301 R N -0.289 120.198 120.500 -0.021 0.000 2.091 301 R HA -0.191 4.146 4.340 -0.006 0.000 0.238 301 R C 2.152 178.425 176.300 -0.045 0.000 1.136 301 R CA 1.719 57.767 56.100 -0.086 0.000 0.959 301 R CB -0.649 29.639 30.300 -0.020 0.000 0.856 301 R HN 0.416 nan 8.270 nan 0.000 0.437 302 L N 0.456 121.722 121.223 0.073 0.000 2.046 302 L HA -0.110 4.226 4.340 -0.006 0.000 0.208 302 L C 2.020 179.011 176.870 0.200 0.000 1.077 302 L CA 1.676 56.608 54.840 0.153 0.000 0.747 302 L CB -0.760 41.432 42.059 0.221 0.000 0.896 302 L HN 0.273 nan 8.230 nan 0.000 0.432 303 F N -0.371 119.604 119.950 0.042 0.000 2.134 303 F HA -0.204 4.321 4.527 -0.004 0.000 0.299 303 F C 1.984 177.740 175.800 -0.073 0.000 1.097 303 F CA 1.729 59.755 58.000 0.044 0.000 1.264 303 F CB -0.356 38.671 39.000 0.044 0.000 1.001 303 F HN 0.048 nan 8.300 nan 0.000 0.479 304 L N -0.545 120.457 121.223 -0.368 0.000 2.141 304 L HA -0.181 4.155 4.340 -0.006 0.000 0.209 304 L C 2.362 179.022 176.870 -0.350 0.000 1.094 304 L CA 0.699 55.246 54.840 -0.489 0.000 0.763 304 L CB -0.783 41.013 42.059 -0.438 0.000 0.908 304 L HN 0.080 nan 8.230 nan 0.000 0.437 305 V N -0.710 119.049 119.914 -0.257 0.000 2.307 305 V HA -0.255 3.862 4.120 -0.006 0.000 0.245 305 V C 2.219 178.107 176.094 -0.344 0.000 1.045 305 V CA 1.756 63.887 62.300 -0.282 0.000 1.024 305 V CB -0.494 31.137 31.823 -0.320 0.000 0.651 305 V HN 0.215 nan 8.190 nan 0.000 0.449 306 F N 0.907 120.706 119.950 -0.252 0.000 2.293 306 F HA -0.130 4.393 4.527 -0.006 0.000 0.300 306 F C 2.275 177.917 175.800 -0.263 0.000 1.086 306 F CA 1.724 59.594 58.000 -0.216 0.000 1.375 306 F CB -0.652 38.226 39.000 -0.203 0.000 1.045 306 F HN 0.243 nan 8.300 nan 0.000 0.516 307 N N 0.284 118.795 118.700 -0.314 0.000 2.166 307 N HA -0.186 4.551 4.740 -0.006 0.000 0.186 307 N C 1.718 177.127 175.510 -0.168 0.000 1.019 307 N CA 1.436 54.273 53.050 -0.355 0.000 0.856 307 N CB -0.088 38.063 38.487 -0.560 0.000 0.993 307 N HN 0.074 nan 8.380 nan 0.000 0.426 308 E N 0.193 120.304 120.200 -0.149 0.000 2.107 308 E HA -0.055 4.292 4.350 -0.006 0.000 0.191 308 E C 2.092 178.692 176.600 -0.001 0.000 0.982 308 E CA 0.452 56.802 56.400 -0.084 0.000 0.809 308 E CB -0.261 29.388 29.700 -0.086 0.000 0.756 308 E HN 0.477 nan 8.360 nan 0.000 0.459 309 L N 0.243 121.505 121.223 0.066 0.000 2.056 309 L HA -0.140 4.196 4.340 -0.006 0.000 0.207 309 L C 2.479 179.506 176.870 0.261 0.000 1.078 309 L CA 0.811 55.808 54.840 0.262 0.000 0.749 309 L CB -0.491 41.748 42.059 0.299 0.000 0.901 309 L HN -0.013 nan 8.230 nan 0.000 0.433 310 V N -0.154 119.865 119.914 0.176 0.000 2.427 310 V HA -0.274 3.843 4.120 -0.006 0.000 0.248 310 V C 2.127 178.258 176.094 0.061 0.000 1.051 310 V CA 1.949 64.327 62.300 0.131 0.000 1.048 310 V CB -0.452 31.398 31.823 0.045 0.000 0.666 310 V HN 0.459 nan 8.190 nan 0.000 0.456 311 D N 0.486 120.892 120.400 0.011 0.000 2.178 311 D HA -0.153 4.484 4.640 -0.006 0.000 0.201 311 D C 2.120 178.402 176.300 -0.031 0.000 0.980 311 D CA 1.387 55.375 54.000 -0.021 0.000 0.842 311 D CB -0.089 40.681 40.800 -0.049 0.000 0.948 311 D HN 0.371 nan 8.370 nan 0.000 0.472 312 A N 0.401 123.196 122.820 -0.042 0.000 1.908 312 A HA -0.248 4.068 4.320 -0.006 0.000 0.218 312 A C 2.168 179.728 177.584 -0.040 0.000 1.181 312 A CA 1.992 53.950 52.037 -0.131 0.000 0.627 312 A CB -0.825 17.968 19.000 -0.344 0.000 0.818 312 A HN 0.468 nan 8.150 nan 0.000 0.445 313 E N -0.216 120.020 120.200 0.061 0.000 2.072 313 E HA -0.050 4.297 4.350 -0.006 0.000 0.191 313 E C 2.036 178.657 176.600 0.034 0.000 0.985 313 E CA 0.980 57.427 56.400 0.079 0.000 0.801 313 E CB -0.299 29.476 29.700 0.125 0.000 0.750 313 E HN 0.506 nan 8.360 nan 0.000 0.452 314 A N 1.150 123.981 122.820 0.019 0.000 2.019 314 A HA -0.128 4.189 4.320 -0.006 0.000 0.219 314 A C 2.052 179.630 177.584 -0.010 0.000 1.164 314 A CA 1.187 53.225 52.037 0.003 0.000 0.644 314 A CB -0.356 18.641 19.000 -0.004 0.000 0.805 314 A HN 0.189 nan 8.150 nan 0.000 0.449 315 R N -1.527 118.958 120.500 -0.024 0.000 2.297 315 R HA 0.192 4.529 4.340 -0.006 0.000 0.197 315 R C 1.106 177.387 176.300 -0.031 0.000 0.943 315 R CA 0.526 56.604 56.100 -0.037 0.000 1.038 315 R CB -0.023 30.240 30.300 -0.061 0.000 0.957 315 R HN 0.676 nan 8.270 nan 0.000 0.484 316 G N 1.476 110.267 108.800 -0.016 0.000 2.160 316 G HA2 -0.237 3.720 3.960 -0.006 0.000 0.244 316 G HA3 -0.237 3.720 3.960 -0.006 0.000 0.244 316 G C 0.140 175.033 174.900 -0.010 0.000 1.022 316 G CA -0.061 45.036 45.100 -0.004 0.000 0.741 316 G HN 0.127 nan 8.290 nan 0.000 0.508 317 V N 1.442 121.335 119.914 -0.035 0.000 2.540 317 V HA 0.194 4.311 4.120 -0.006 0.000 0.297 317 V C 0.965 177.073 176.094 0.023 0.000 1.024 317 V CA 0.122 62.391 62.300 -0.052 0.000 1.105 317 V CB 0.961 32.677 31.823 -0.179 0.000 0.938 317 V HN 0.298 nan 8.190 nan 0.000 0.482 318 K N 3.266 123.690 120.400 0.040 0.000 2.144 318 K HA 0.410 4.727 4.320 -0.006 0.000 0.270 318 K C 1.121 177.802 176.600 0.135 0.000 1.005 318 K CA 0.375 56.711 56.287 0.081 0.000 0.932 318 K CB 1.199 33.739 32.500 0.068 0.000 1.021 318 K HN 1.047 nan 8.250 nan 0.000 0.462 319 G N 2.106 111.008 108.800 0.170 0.000 2.305 319 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.287 319 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.287 319 G C -0.390 174.682 174.900 0.286 0.000 1.036 319 G CA 0.118 45.385 45.100 0.279 0.000 0.887 319 G HN 0.470 nan 8.290 nan 0.000 0.505 320 F N 1.720 121.588 119.950 -0.138 0.000 2.335 320 F HA 0.624 5.148 4.527 -0.006 0.000 0.365 320 F C 0.259 175.832 175.800 -0.379 0.000 1.122 320 F CA -1.912 56.007 58.000 -0.135 0.000 1.151 320 F CB 0.533 39.489 39.000 -0.074 0.000 1.282 320 F HN 0.207 nan 8.300 nan 0.000 0.513 321 H N 5.499 124.394 119.070 -0.291 0.000 2.429 321 H HA 0.285 4.837 4.556 -0.006 0.000 0.231 321 H C -2.346 172.745 175.328 -0.395 0.000 1.416 321 H CA -1.639 54.221 56.048 -0.313 0.000 1.443 321 H CB -0.116 29.582 29.762 -0.106 0.000 1.591 321 H HN 0.400 nan 8.280 nan 0.000 0.507 322 P HA 0.205 nan 4.420 nan 0.000 0.269 322 P C -0.089 176.904 177.300 -0.511 0.000 1.209 322 P CA -0.344 62.447 63.100 -0.515 0.000 0.776 322 P CB 1.171 32.539 31.700 -0.552 0.000 0.876 323 A N 2.793 125.372 122.820 -0.403 0.000 2.327 323 A HA 0.358 4.675 4.320 -0.006 0.000 0.283 323 A C -0.446 176.967 177.584 -0.286 0.000 1.127 323 A CA -0.355 51.519 52.037 -0.273 0.000 0.810 323 A CB -0.213 18.714 19.000 -0.122 0.000 1.066 323 A HN 0.705 nan 8.150 nan 0.000 0.492 324 H N 0.772 119.917 119.070 0.126 0.000 2.589 324 H HA 0.595 5.148 4.556 -0.005 0.000 0.335 324 H C -0.793 174.697 175.328 0.271 0.000 1.019 324 H CA -0.314 55.923 56.048 0.315 0.000 1.213 324 H CB 1.586 31.539 29.762 0.318 0.000 1.472 324 H HN 0.666 nan 8.280 nan 0.000 0.508 325 M N 2.795 122.675 119.600 0.466 0.000 2.501 325 M HA 0.410 4.887 4.480 -0.006 0.000 0.293 325 M C -0.986 175.504 176.300 0.316 0.000 1.192 325 M CA -0.337 55.144 55.300 0.302 0.000 0.886 325 M CB 2.427 35.162 32.600 0.226 0.000 1.710 325 M HN 0.396 nan 8.290 nan 0.000 0.457 326 I N 1.387 122.050 120.570 0.155 0.000 2.353 326 I HA 0.335 4.502 4.170 -0.006 0.000 0.293 326 I C -0.683 175.395 176.117 -0.066 0.000 0.992 326 I CA -0.166 61.207 61.300 0.121 0.000 1.268 326 I CB 1.073 39.119 38.000 0.076 0.000 1.387 326 I HN 0.607 nan 8.210 nan 0.000 0.478 327 D N 6.825 127.190 120.400 -0.058 0.000 2.389 327 D HA 0.370 5.006 4.640 -0.006 0.000 0.256 327 D C -0.917 175.384 176.300 0.002 0.000 1.239 327 D CA -0.208 53.744 54.000 -0.080 0.000 0.925 327 D CB 0.803 41.437 40.800 -0.278 0.000 1.145 327 D HN 0.472 nan 8.370 nan 0.000 0.542 328 Q N 0.631 120.412 119.800 -0.033 0.000 2.544 328 Q HA 0.619 4.956 4.340 -0.006 0.000 0.291 328 Q C -1.268 174.555 176.000 -0.295 0.000 1.068 328 Q CA -1.160 54.565 55.803 -0.131 0.000 0.785 328 Q CB 2.325 30.988 28.738 -0.125 0.000 1.481 328 Q HN 0.237 nan 8.270 nan 0.000 0.430 329 S N -0.107 115.372 115.700 -0.368 0.000 2.561 329 S HA 0.448 4.915 4.470 -0.006 0.000 0.303 329 S C -1.789 172.553 174.600 -0.430 0.000 1.110 329 S CA -0.544 57.470 58.200 -0.310 0.000 1.034 329 S CB 0.334 63.494 63.200 -0.067 0.000 1.010 329 S HN 0.580 nan 8.310 nan 0.000 0.482 330 H N 4.056 123.166 119.070 0.066 0.000 2.690 330 H HA 0.413 4.965 4.556 -0.006 0.000 0.280 330 H C 0.449 175.824 175.328 0.079 0.000 1.138 330 H CA -0.797 55.286 56.048 0.060 0.000 1.241 330 H CB 0.649 30.432 29.762 0.035 0.000 1.394 330 H HN 0.487 nan 8.280 nan 0.000 0.489 331 N N 1.764 120.554 118.700 0.150 0.000 2.405 331 N HA -0.047 4.690 4.740 -0.006 0.000 0.175 331 N C 0.964 176.573 175.510 0.166 0.000 1.051 331 N CA 0.644 53.791 53.050 0.161 0.000 0.899 331 N CB 0.890 39.473 38.487 0.159 0.000 1.000 331 N HN 0.483 nan 8.380 nan 0.000 0.451 332 V N -2.468 117.526 119.914 0.132 0.000 3.111 332 V HA 0.450 4.566 4.120 -0.006 0.000 0.343 332 V C 0.043 176.184 176.094 0.079 0.000 1.417 332 V CA -0.298 62.055 62.300 0.089 0.000 1.142 332 V CB -0.242 31.613 31.823 0.053 0.000 1.114 332 V HN 0.146 nan 8.190 nan 0.000 0.520 333 T N -3.810 110.804 114.554 0.100 0.000 2.812 333 T HA 0.476 4.822 4.350 -0.006 0.000 0.294 333 T C -1.216 173.525 174.700 0.069 0.000 1.159 333 T CA -0.331 61.813 62.100 0.073 0.000 1.008 333 T CB 2.133 71.036 68.868 0.059 0.000 1.289 333 T HN 0.152 nan 8.240 nan 0.000 0.514 334 D N 1.310 121.737 120.400 0.044 0.000 2.339 334 D HA 0.250 4.886 4.640 -0.006 0.000 0.256 334 D C -1.531 174.730 176.300 -0.064 0.000 1.214 334 D CA -1.963 52.061 54.000 0.041 0.000 0.877 334 D CB 1.367 42.223 40.800 0.093 0.000 1.111 334 D HN 0.108 nan 8.370 nan 0.000 0.478 335 P HA -0.179 nan 4.420 nan 0.000 0.217 335 P C 1.651 178.729 177.300 -0.370 0.000 1.151 335 P CA 0.700 63.662 63.100 -0.230 0.000 0.849 335 P CB 0.304 31.996 31.700 -0.013 0.000 0.787 336 I N -0.255 120.156 120.570 -0.265 0.000 2.226 336 I HA -0.194 3.973 4.170 -0.006 0.000 0.245 336 I C 2.077 177.902 176.117 -0.487 0.000 1.100 336 I CA 1.672 62.738 61.300 -0.390 0.000 1.374 336 I CB -1.531 36.174 38.000 -0.493 0.000 1.057 336 I HN 0.144 nan 8.210 nan 0.000 0.413 337 E N 0.351 120.274 120.200 -0.462 0.000 2.106 337 E HA -0.140 4.206 4.350 -0.006 0.000 0.192 337 E C 2.352 178.808 176.600 -0.241 0.000 0.984 337 E CA 1.353 57.548 56.400 -0.341 0.000 0.806 337 E CB -0.072 29.522 29.700 -0.176 0.000 0.750 337 E HN 0.318 nan 8.360 nan 0.000 0.458 338 S N 0.952 116.490 115.700 -0.270 0.000 2.368 338 S HA -0.079 4.388 4.470 -0.006 0.000 0.224 338 S C 2.009 176.462 174.600 -0.244 0.000 1.029 338 S CA 0.701 58.761 58.200 -0.233 0.000 0.988 338 S CB -0.117 62.918 63.200 -0.276 0.000 0.838 338 S HN 0.169 nan 8.310 nan 0.000 0.462 339 L N 0.842 121.840 121.223 -0.375 0.000 2.083 339 L HA -0.093 4.244 4.340 -0.006 0.000 0.209 339 L C 2.140 178.920 176.870 -0.150 0.000 1.083 339 L CA 1.016 55.722 54.840 -0.223 0.000 0.752 339 L CB -0.488 41.428 42.059 -0.238 0.000 0.899 339 L HN 0.314 nan 8.230 nan 0.000 0.433 340 I N -0.068 120.389 120.570 -0.188 0.000 2.142 340 I HA -0.304 3.863 4.170 -0.006 0.000 0.240 340 I C 2.061 178.123 176.117 -0.092 0.000 1.078 340 I CA 1.293 62.507 61.300 -0.144 0.000 1.343 340 I CB -0.311 37.579 38.000 -0.182 0.000 1.046 340 I HN 0.324 nan 8.210 nan 0.000 0.405 341 N N 0.229 118.877 118.700 -0.087 0.000 2.396 341 N HA -0.087 4.650 4.740 -0.006 0.000 0.180 341 N C 1.930 177.422 175.510 -0.030 0.000 1.028 341 N CA 0.920 53.940 53.050 -0.049 0.000 0.893 341 N CB -0.109 38.355 38.487 -0.038 0.000 0.967 341 N HN 0.191 nan 8.380 nan 0.000 0.440 342 S N 0.407 116.093 115.700 -0.024 0.000 2.371 342 S HA 0.038 4.505 4.470 -0.006 0.000 0.224 342 S C 2.069 176.660 174.600 -0.016 0.000 1.029 342 S CA 0.864 59.068 58.200 0.008 0.000 0.978 342 S CB -0.229 63.001 63.200 0.050 0.000 0.833 342 S HN 0.463 nan 8.310 nan 0.000 0.466 343 A N 2.370 125.174 122.820 -0.027 0.000 1.908 343 A HA -0.184 4.133 4.320 -0.006 0.000 0.218 343 A C 1.843 179.403 177.584 -0.040 0.000 1.181 343 A CA 1.746 53.768 52.037 -0.026 0.000 0.627 343 A CB -0.905 18.083 19.000 -0.020 0.000 0.818 343 A HN 0.624 nan 8.150 nan 0.000 0.445 344 N N -0.940 117.735 118.700 -0.041 0.000 2.120 344 N HA -0.187 4.550 4.740 -0.006 0.000 0.188 344 N C 1.835 177.303 175.510 -0.069 0.000 1.024 344 N CA 1.277 54.299 53.050 -0.047 0.000 0.852 344 N CB -0.147 38.316 38.487 -0.039 0.000 1.003 344 N HN 0.498 nan 8.380 nan 0.000 0.424 345 E N 1.289 121.456 120.200 -0.055 0.000 2.153 345 E HA -0.062 4.284 4.350 -0.006 0.000 0.194 345 E C 1.721 178.258 176.600 -0.105 0.000 0.988 345 E CA 0.834 57.205 56.400 -0.049 0.000 0.811 345 E CB -0.071 29.627 29.700 -0.003 0.000 0.746 345 E HN 0.360 nan 8.360 nan 0.000 0.466 346 I N -0.202 120.276 120.570 -0.153 0.000 2.252 346 I HA -0.220 3.947 4.170 -0.006 0.000 0.245 346 I C 2.471 178.268 176.117 -0.533 0.000 1.102 346 I CA 0.966 62.083 61.300 -0.304 0.000 1.385 346 I CB -0.212 37.588 38.000 -0.333 0.000 1.064 346 I HN 0.025 nan 8.210 nan 0.000 0.414 347 R N 0.234 120.526 120.500 -0.347 0.000 2.115 347 R HA -0.137 4.200 4.340 -0.006 0.000 0.230 347 R C 2.422 178.529 176.300 -0.322 0.000 1.111 347 R CA 0.927 56.808 56.100 -0.365 0.000 0.976 347 R CB -0.267 29.958 30.300 -0.124 0.000 0.870 347 R HN 0.318 nan 8.270 nan 0.000 0.445 348 R N 0.571 120.931 120.500 -0.232 0.000 2.073 348 R HA -0.126 4.211 4.340 -0.006 0.000 0.234 348 R C 2.106 178.299 176.300 -0.178 0.000 1.134 348 R CA 1.667 57.667 56.100 -0.167 0.000 0.952 348 R CB -0.223 30.017 30.300 -0.101 0.000 0.850 348 R HN 0.190 nan 8.270 nan 0.000 0.433 349 A N -0.041 122.657 122.820 -0.202 0.000 1.930 349 A HA -0.211 4.106 4.320 -0.006 0.000 0.217 349 A C 2.007 179.371 177.584 -0.367 0.000 1.175 349 A CA 1.292 53.280 52.037 -0.083 0.000 0.627 349 A CB -0.844 18.194 19.000 0.063 0.000 0.815 349 A HN 0.629 nan 8.150 nan 0.000 0.443 350 Y N 0.792 120.394 120.300 -1.163 0.000 2.145 350 Y HA -0.090 4.456 4.550 -0.006 0.000 0.286 350 Y C 2.602 178.167 175.900 -0.558 0.000 1.145 350 Y CA 1.184 58.509 58.100 -1.291 0.000 1.148 350 Y CB -0.685 36.650 38.460 -1.875 0.000 0.981 350 Y HN 0.296 nan 8.280 nan 0.000 0.507 351 A N 0.285 122.787 122.820 -0.530 0.000 1.902 351 A HA -0.261 4.056 4.320 -0.006 0.000 0.217 351 A C 2.115 179.540 177.584 -0.265 0.000 1.181 351 A CA 2.026 53.817 52.037 -0.409 0.000 0.623 351 A CB -0.791 18.072 19.000 -0.229 0.000 0.818 351 A HN 0.684 nan 8.150 nan 0.000 0.443 352 Q N -0.687 119.044 119.800 -0.116 0.000 2.124 352 Q HA -0.053 4.283 4.340 -0.006 0.000 0.202 352 Q C 2.375 178.519 176.000 0.239 0.000 0.977 352 Q CA 1.281 57.127 55.803 0.071 0.000 0.850 352 Q CB -0.397 28.432 28.738 0.152 0.000 0.901 352 Q HN 0.686 nan 8.270 nan 0.000 0.429 353 A N 0.891 123.789 122.820 0.129 0.000 1.933 353 A HA -0.146 4.171 4.320 -0.006 0.000 0.218 353 A C 2.016 179.542 177.584 -0.096 0.000 1.175 353 A CA 1.024 53.046 52.037 -0.026 0.000 0.628 353 A CB -0.592 18.304 19.000 -0.174 0.000 0.814 353 A HN 0.301 nan 8.150 nan 0.000 0.444 354 L N -0.700 120.376 121.223 -0.244 0.000 2.201 354 L HA -0.104 4.232 4.340 -0.006 0.000 0.212 354 L C 2.149 178.951 176.870 -0.113 0.000 1.105 354 L CA 0.644 55.341 54.840 -0.238 0.000 0.775 354 L CB -0.385 41.441 42.059 -0.387 0.000 0.913 354 L HN 0.381 nan 8.230 nan 0.000 0.440 355 L N -0.804 120.379 121.223 -0.066 0.000 2.395 355 L HA -0.001 4.336 4.340 -0.006 0.000 0.218 355 L C 0.841 177.723 176.870 0.019 0.000 1.130 355 L CA -0.231 54.592 54.840 -0.029 0.000 0.826 355 L CB -0.174 41.866 42.059 -0.031 0.000 0.941 355 L HN -0.039 nan 8.230 nan 0.000 0.451 356 V N 1.368 121.320 119.914 0.063 0.000 2.557 356 V HA -0.145 3.972 4.120 -0.006 0.000 0.301 356 V C 0.545 176.667 176.094 0.047 0.000 1.026 356 V CA 0.213 62.566 62.300 0.090 0.000 1.137 356 V CB 0.396 32.285 31.823 0.109 0.000 0.917 356 V HN 0.168 nan 8.190 nan 0.000 0.484 357 D N 5.660 126.093 120.400 0.055 0.000 2.416 357 D HA 0.063 4.700 4.640 -0.006 0.000 0.240 357 D C 1.405 177.726 176.300 0.035 0.000 1.250 357 D CA -0.240 53.782 54.000 0.036 0.000 0.967 357 D CB 0.431 41.258 40.800 0.045 0.000 1.059 357 D HN 0.378 nan 8.370 nan 0.000 0.512 358 R N 2.728 123.238 120.500 0.016 0.000 2.120 358 R HA -0.129 4.208 4.340 -0.006 0.000 0.234 358 R C 1.786 178.081 176.300 -0.009 0.000 1.123 358 R CA 1.126 57.230 56.100 0.008 0.000 0.975 358 R CB -0.688 29.611 30.300 -0.002 0.000 0.866 358 R HN 0.459 nan 8.270 nan 0.000 0.446 359 A N 1.445 124.253 122.820 -0.020 0.000 1.877 359 A HA -0.050 4.267 4.320 -0.006 0.000 0.216 359 A C 2.450 179.983 177.584 -0.085 0.000 1.186 359 A CA 1.802 53.812 52.037 -0.045 0.000 0.620 359 A CB -0.613 18.361 19.000 -0.043 0.000 0.822 359 A HN 0.340 nan 8.150 nan 0.000 0.443 360 A N -0.632 122.141 122.820 -0.079 0.000 1.902 360 A HA -0.021 4.296 4.320 -0.006 0.000 0.217 360 A C 2.137 179.621 177.584 -0.167 0.000 1.181 360 A CA 1.727 53.658 52.037 -0.177 0.000 0.623 360 A CB -0.648 18.339 19.000 -0.021 0.000 0.818 360 A HN 0.669 nan 8.150 nan 0.000 0.443 361 L N 1.018 122.262 121.223 0.035 0.000 2.042 361 L HA -0.171 4.165 4.340 -0.006 0.000 0.210 361 L C 2.779 179.675 176.870 0.043 0.000 1.076 361 L CA 2.858 57.770 54.840 0.120 0.000 0.749 361 L CB -0.739 41.379 42.059 0.099 0.000 0.893 361 L HN 0.523 nan 8.230 nan 0.000 0.432 362 S N -1.146 114.544 115.700 -0.017 0.000 2.383 362 S HA -0.117 4.350 4.470 -0.006 0.000 0.229 362 S C 2.113 176.681 174.600 -0.054 0.000 1.030 362 S CA 0.917 59.100 58.200 -0.027 0.000 1.002 362 S CB -1.666 61.512 63.200 -0.037 0.000 0.829 362 S HN 0.508 nan 8.310 nan 0.000 0.467 363 G N 0.426 109.141 108.800 -0.142 0.000 2.404 363 G HA2 -0.113 3.843 3.960 -0.006 0.000 0.215 363 G HA3 -0.113 3.843 3.960 -0.006 0.000 0.215 363 G C 1.184 176.003 174.900 -0.134 0.000 1.174 363 G CA 0.819 45.801 45.100 -0.198 0.000 0.780 363 G HN 0.582 nan 8.290 nan 0.000 0.537 364 Y N 1.034 121.336 120.300 0.003 0.000 2.352 364 Y HA -0.029 4.518 4.550 -0.005 0.000 0.292 364 Y C 3.062 178.964 175.900 0.003 0.000 1.136 364 Y CA 1.033 59.135 58.100 0.004 0.000 1.227 364 Y CB -0.390 38.075 38.460 0.008 0.000 0.991 364 Y HN 0.299 nan 8.280 nan 0.000 0.545 365 Q N -0.399 119.480 119.800 0.131 0.000 2.083 365 Q HA -0.195 4.142 4.340 -0.006 0.000 0.198 365 Q C 2.091 178.119 176.000 0.047 0.000 0.969 365 Q CA 1.420 57.269 55.803 0.076 0.000 0.838 365 Q CB -0.115 28.651 28.738 0.046 0.000 0.900 365 Q HN 0.319 nan 8.270 nan 0.000 0.436 366 E N 1.748 121.964 120.200 0.027 0.000 2.077 366 E HA -0.193 4.153 4.350 -0.006 0.000 0.193 366 E C 1.216 177.830 176.600 0.022 0.000 0.989 366 E CA 1.620 58.028 56.400 0.013 0.000 0.800 366 E CB -0.079 29.617 29.700 -0.006 0.000 0.746 366 E HN 0.420 nan 8.360 nan 0.000 0.452 367 D N -0.657 119.766 120.400 0.038 0.000 2.325 367 D HA -0.072 4.565 4.640 -0.006 0.000 0.225 367 D C -0.359 175.976 176.300 0.057 0.000 1.096 367 D CA 0.057 54.084 54.000 0.046 0.000 0.844 367 D CB -0.439 40.393 40.800 0.054 0.000 0.925 367 D HN 0.096 nan 8.370 nan 0.000 0.513 368 N N 1.383 120.118 118.700 0.059 0.000 2.740 368 N HA -0.175 4.561 4.740 -0.006 0.000 0.248 368 N C -0.833 174.709 175.510 0.053 0.000 1.062 368 N CA 0.921 54.000 53.050 0.050 0.000 0.704 368 N CB -1.381 37.125 38.487 0.031 0.000 0.968 368 N HN 0.423 nan 8.380 nan 0.000 0.547 369 D N 0.160 120.612 120.400 0.087 0.000 2.564 369 D HA 0.469 5.105 4.640 -0.006 0.000 0.226 369 D C 1.215 177.513 176.300 -0.002 0.000 1.149 369 D CA 0.136 54.168 54.000 0.054 0.000 0.994 369 D CB 0.288 41.166 40.800 0.130 0.000 1.029 369 D HN 0.335 nan 8.370 nan 0.000 0.517 370 A N 3.433 126.250 122.820 -0.004 0.000 1.917 370 A HA -0.195 4.122 4.320 -0.006 0.000 0.219 370 A C 2.090 179.643 177.584 -0.050 0.000 1.182 370 A CA 1.115 53.144 52.037 -0.013 0.000 0.633 370 A CB -0.551 18.447 19.000 -0.004 0.000 0.819 370 A HN 0.602 nan 8.150 nan 0.000 0.448 371 L N -1.381 119.798 121.223 -0.074 0.000 1.994 371 L HA -0.184 4.152 4.340 -0.006 0.000 0.208 371 L C 2.486 179.252 176.870 -0.173 0.000 1.071 371 L CA 1.865 56.646 54.840 -0.097 0.000 0.745 371 L CB -0.224 41.783 42.059 -0.087 0.000 0.892 371 L HN 0.285 nan 8.230 nan 0.000 0.431 372 M N -0.623 118.785 119.600 -0.321 0.000 2.296 372 M HA -0.080 4.397 4.480 -0.006 0.000 0.265 372 M C 2.385 178.368 176.300 -0.528 0.000 1.064 372 M CA 1.501 56.432 55.300 -0.616 0.000 1.109 372 M CB -1.500 30.311 32.600 -1.316 0.000 1.396 372 M HN 0.475 nan 8.290 nan 0.000 0.430 373 A N -0.737 121.920 122.820 -0.273 0.000 1.873 373 A HA -0.150 4.166 4.320 -0.006 0.000 0.215 373 A C 2.391 179.985 177.584 0.017 0.000 1.186 373 A CA 2.328 54.360 52.037 -0.009 0.000 0.616 373 A CB -1.141 17.897 19.000 0.064 0.000 0.823 373 A HN 0.422 nan 8.150 nan 0.000 0.442 374 T N -1.002 113.550 114.554 -0.004 0.000 2.821 374 T HA -0.120 4.227 4.350 -0.006 0.000 0.267 374 T C 1.914 176.639 174.700 0.042 0.000 1.046 374 T CA 1.809 63.936 62.100 0.045 0.000 1.139 374 T CB -0.223 68.667 68.868 0.036 0.000 0.871 374 T HN 0.590 nan 8.240 nan 0.000 0.454 375 E N 0.449 120.633 120.200 -0.027 0.000 2.150 375 E HA -0.070 4.276 4.350 -0.006 0.000 0.193 375 E C 2.136 178.742 176.600 0.009 0.000 0.985 375 E CA 1.548 57.929 56.400 -0.031 0.000 0.814 375 E CB -0.647 29.001 29.700 -0.086 0.000 0.752 375 E HN 0.397 nan 8.360 nan 0.000 0.466 376 T N 0.840 115.410 114.554 0.027 0.000 2.746 376 T HA -0.079 4.267 4.350 -0.006 0.000 0.267 376 T C 1.731 176.513 174.700 0.136 0.000 1.039 376 T CA 1.272 63.431 62.100 0.099 0.000 1.142 376 T CB -0.182 68.792 68.868 0.177 0.000 0.866 376 T HN 0.145 nan 8.240 nan 0.000 0.444 377 L N 0.350 121.679 121.223 0.176 0.000 2.056 377 L HA -0.055 4.282 4.340 -0.006 0.000 0.207 377 L C 2.762 179.776 176.870 0.240 0.000 1.078 377 L CA 0.994 56.020 54.840 0.309 0.000 0.749 377 L CB -0.426 41.867 42.059 0.391 0.000 0.901 377 L HN 0.075 nan 8.230 nan 0.000 0.433 378 K N 0.511 120.997 120.400 0.144 0.000 2.097 378 K HA -0.143 4.174 4.320 -0.006 0.000 0.206 378 K C 2.124 178.722 176.600 -0.004 0.000 1.049 378 K CA 1.242 57.558 56.287 0.048 0.000 0.933 378 K CB -0.310 32.184 32.500 -0.010 0.000 0.717 378 K HN 0.303 nan 8.250 nan 0.000 0.442 379 R N 0.152 120.657 120.500 0.009 0.000 2.120 379 R HA -0.082 4.255 4.340 -0.006 0.000 0.234 379 R C 2.234 178.514 176.300 -0.034 0.000 1.123 379 R CA 1.269 57.358 56.100 -0.018 0.000 0.975 379 R CB -0.216 30.087 30.300 0.004 0.000 0.866 379 R HN 0.174 nan 8.270 nan 0.000 0.446 380 A N -0.030 122.793 122.820 0.006 0.000 1.878 380 A HA -0.150 4.166 4.320 -0.006 0.000 0.213 380 A C 1.901 179.404 177.584 -0.134 0.000 1.192 380 A CA 0.712 52.750 52.037 0.001 0.000 0.619 380 A CB -0.632 18.466 19.000 0.162 0.000 0.837 380 A HN 0.398 nan 8.150 nan 0.000 0.446 381 Y N 0.949 120.967 120.300 -0.469 0.000 2.224 381 Y HA -0.142 4.405 4.550 -0.006 0.000 0.289 381 Y C 2.311 177.993 175.900 -0.364 0.000 1.146 381 Y CA 1.791 59.463 58.100 -0.712 0.000 1.182 381 Y CB -0.202 37.653 38.460 -1.007 0.000 0.983 381 Y HN 0.228 nan 8.280 nan 0.000 0.524 382 R N -0.334 119.931 120.500 -0.392 0.000 2.235 382 R HA -0.008 4.328 4.340 -0.006 0.000 0.213 382 R C 0.408 176.517 176.300 -0.319 0.000 1.059 382 R CA 0.903 56.771 56.100 -0.386 0.000 0.997 382 R CB -0.541 29.634 30.300 -0.209 0.000 0.884 382 R HN 0.163 nan 8.270 nan 0.000 0.462 383 T N 1.722 116.118 114.554 -0.262 0.000 2.853 383 T HA -0.038 4.309 4.350 -0.006 0.000 0.298 383 T C -0.131 174.438 174.700 -0.219 0.000 0.978 383 T CA -0.042 61.938 62.100 -0.201 0.000 1.152 383 T CB 0.874 69.650 68.868 -0.153 0.000 0.914 383 T HN 0.004 nan 8.240 nan 0.000 0.539 384 D N 3.265 123.556 120.400 -0.181 0.000 2.374 384 D HA 0.102 4.738 4.640 -0.006 0.000 0.240 384 D C 1.051 177.268 176.300 -0.138 0.000 1.229 384 D CA -0.735 53.168 54.000 -0.163 0.000 0.895 384 D CB 0.471 41.192 40.800 -0.131 0.000 1.046 384 D HN 0.338 nan 8.370 nan 0.000 0.498 385 V N 1.713 121.545 119.914 -0.137 0.000 3.577 385 V HA 0.149 4.266 4.120 -0.006 0.000 0.294 385 V C 1.635 177.681 176.094 -0.080 0.000 1.317 385 V CA 0.025 62.255 62.300 -0.116 0.000 1.169 385 V CB 0.036 31.784 31.823 -0.124 0.000 1.011 385 V HN 0.299 nan 8.190 nan 0.000 0.426 386 E N 2.628 122.786 120.200 -0.071 0.000 2.097 386 E HA -0.108 4.239 4.350 -0.006 0.000 0.196 386 E C -0.186 176.412 176.600 -0.002 0.000 1.000 386 E CA 2.313 58.689 56.400 -0.040 0.000 0.804 386 E CB -1.419 28.256 29.700 -0.041 0.000 0.740 386 E HN 0.515 nan 8.360 nan 0.000 0.454 387 P HA -0.108 nan 4.420 nan 0.000 0.216 387 P C 1.231 178.651 177.300 0.201 0.000 1.150 387 P CA 1.284 64.443 63.100 0.099 0.000 0.837 387 P CB -0.029 31.710 31.700 0.064 0.000 0.786 388 I N -1.787 118.841 120.570 0.097 0.000 2.202 388 I HA -0.220 3.947 4.170 -0.006 0.000 0.242 388 I C 1.937 178.114 176.117 0.100 0.000 1.091 388 I CA 1.177 62.561 61.300 0.139 0.000 1.368 388 I CB -0.646 37.354 38.000 0.000 0.000 1.058 388 I HN -0.107 nan 8.210 nan 0.000 0.410 389 L N 0.814 122.057 121.223 0.035 0.000 2.046 389 L HA -0.180 4.157 4.340 -0.006 0.000 0.208 389 L C 2.701 179.587 176.870 0.027 0.000 1.077 389 L CA 2.180 57.030 54.840 0.017 0.000 0.747 389 L CB -1.236 40.815 42.059 -0.014 0.000 0.896 389 L HN 0.201 nan 8.230 nan 0.000 0.432 390 A N -0.776 122.064 122.820 0.033 0.000 1.902 390 A HA -0.233 4.084 4.320 -0.006 0.000 0.217 390 A C 2.316 179.906 177.584 0.010 0.000 1.181 390 A CA 1.730 53.780 52.037 0.021 0.000 0.623 390 A CB -0.527 18.487 19.000 0.023 0.000 0.818 390 A HN 0.412 nan 8.150 nan 0.000 0.443 391 E N 0.486 120.701 120.200 0.024 0.000 2.106 391 E HA -0.033 4.313 4.350 -0.006 0.000 0.192 391 E C 1.945 178.528 176.600 -0.028 0.000 0.984 391 E CA 1.595 57.960 56.400 -0.059 0.000 0.806 391 E CB -0.534 29.060 29.700 -0.176 0.000 0.750 391 E HN 0.437 nan 8.360 nan 0.000 0.458 392 A N 0.936 123.770 122.820 0.024 0.000 1.908 392 A HA -0.199 4.118 4.320 -0.006 0.000 0.218 392 A C 2.270 179.870 177.584 0.025 0.000 1.181 392 A CA 1.752 53.808 52.037 0.031 0.000 0.627 392 A CB -0.503 18.524 19.000 0.046 0.000 0.818 392 A HN 0.238 nan 8.150 nan 0.000 0.445 393 R N -1.138 119.374 120.500 0.021 0.000 2.066 393 R HA -0.096 4.240 4.340 -0.006 0.000 0.232 393 R C 2.556 178.860 176.300 0.006 0.000 1.131 393 R CA 1.348 57.460 56.100 0.020 0.000 0.955 393 R CB -0.369 29.940 30.300 0.014 0.000 0.851 393 R HN 0.566 nan 8.270 nan 0.000 0.432 394 R N 1.339 121.832 120.500 -0.012 0.000 2.096 394 R HA -0.167 4.170 4.340 -0.006 0.000 0.240 394 R C 2.135 178.421 176.300 -0.022 0.000 1.139 394 R CA 1.758 57.843 56.100 -0.026 0.000 0.952 394 R CB -0.089 30.180 30.300 -0.052 0.000 0.854 394 R HN 0.178 nan 8.270 nan 0.000 0.436 395 R N -0.597 119.889 120.500 -0.023 0.000 2.152 395 R HA -0.065 4.272 4.340 -0.006 0.000 0.232 395 R C 1.726 178.032 176.300 0.010 0.000 1.117 395 R CA 1.724 57.815 56.100 -0.014 0.000 0.981 395 R CB -0.109 30.183 30.300 -0.014 0.000 0.870 395 R HN 0.409 nan 8.270 nan 0.000 0.451 396 T N -3.550 111.019 114.554 0.024 0.000 3.145 396 T HA 0.306 4.653 4.350 -0.006 0.000 0.255 396 T C 1.103 175.828 174.700 0.042 0.000 1.039 396 T CA 0.216 62.342 62.100 0.043 0.000 0.928 396 T CB 1.104 70.014 68.868 0.070 0.000 1.029 396 T HN 0.353 nan 8.240 nan 0.000 0.554 397 G N 0.080 108.896 108.800 0.027 0.000 2.141 397 G HA2 -0.029 3.928 3.960 -0.006 0.000 0.231 397 G HA3 -0.029 3.928 3.960 -0.006 0.000 0.231 397 G C 0.410 175.327 174.900 0.028 0.000 0.984 397 G CA -0.290 44.828 45.100 0.029 0.000 0.660 397 G HN 0.995 nan 8.290 nan 0.000 0.525 398 G N -0.594 108.219 108.800 0.021 0.000 2.583 398 G HA2 0.849 4.805 3.960 -0.006 0.000 0.280 398 G HA3 0.849 4.805 3.960 -0.006 0.000 0.280 398 G C 0.140 175.043 174.900 0.005 0.000 1.376 398 G CA 0.153 45.264 45.100 0.018 0.000 1.043 398 G HN 1.526 nan 8.290 nan 0.000 0.538 399 A N -1.206 121.617 122.820 0.005 0.000 2.317 399 A HA 0.565 4.882 4.320 -0.006 0.000 0.327 399 A C 1.132 178.715 177.584 -0.001 0.000 1.178 399 A CA -0.508 51.529 52.037 0.001 0.000 0.817 399 A CB 1.648 20.653 19.000 0.008 0.000 1.189 399 A HN 0.677 nan 8.150 nan 0.000 0.489 400 V N 1.333 121.244 119.914 -0.005 0.000 2.332 400 V HA -0.122 3.995 4.120 -0.006 0.000 0.248 400 V C 0.831 176.924 176.094 -0.001 0.000 1.055 400 V CA 2.459 64.756 62.300 -0.005 0.000 1.038 400 V CB -0.298 31.519 31.823 -0.009 0.000 0.651 400 V HN 0.891 nan 8.190 nan 0.000 0.450 401 D N -1.551 118.850 120.400 0.002 0.000 2.408 401 D HA 0.240 4.877 4.640 -0.006 0.000 0.261 401 D C -1.953 174.354 176.300 0.013 0.000 1.190 401 D CA -2.043 51.960 54.000 0.005 0.000 0.910 401 D CB 1.918 42.722 40.800 0.006 0.000 1.097 401 D HN 0.055 nan 8.370 nan 0.000 0.522 402 P HA -0.190 nan 4.420 nan 0.000 0.215 402 P C 1.654 178.977 177.300 0.038 0.000 1.163 402 P CA 0.781 63.887 63.100 0.009 0.000 0.894 402 P CB 0.491 32.179 31.700 -0.020 0.000 0.791 403 V N -0.184 119.746 119.914 0.026 0.000 2.358 403 V HA -0.239 3.877 4.120 -0.006 0.000 0.246 403 V C 2.478 178.644 176.094 0.120 0.000 1.047 403 V CA 2.209 64.551 62.300 0.070 0.000 1.035 403 V CB -1.779 30.062 31.823 0.029 0.000 0.658 403 V HN 0.106 nan 8.190 nan 0.000 0.452 404 A N -0.227 122.633 122.820 0.067 0.000 1.933 404 A HA -0.229 4.087 4.320 -0.006 0.000 0.218 404 A C 2.387 180.005 177.584 0.056 0.000 1.175 404 A CA 2.540 54.609 52.037 0.054 0.000 0.628 404 A CB -0.917 18.100 19.000 0.028 0.000 0.814 404 A HN 0.513 nan 8.150 nan 0.000 0.444 405 T N -1.700 112.890 114.554 0.061 0.000 2.821 405 T HA -0.123 4.224 4.350 -0.006 0.000 0.267 405 T C 1.776 176.522 174.700 0.077 0.000 1.046 405 T CA 1.477 63.607 62.100 0.051 0.000 1.139 405 T CB -0.406 68.486 68.868 0.040 0.000 0.871 405 T HN 0.594 nan 8.240 nan 0.000 0.454 406 Y N 2.369 122.661 120.300 -0.013 0.000 2.181 406 Y HA -0.139 4.407 4.550 -0.006 0.000 0.288 406 Y C 2.418 178.334 175.900 0.027 0.000 1.146 406 Y CA 1.289 59.383 58.100 -0.010 0.000 1.164 406 Y CB -0.186 38.253 38.460 -0.034 0.000 0.982 406 Y HN 0.001 nan 8.280 nan 0.000 0.515 407 R N -0.105 120.394 120.500 -0.001 0.000 2.092 407 R HA -0.077 4.260 4.340 -0.006 0.000 0.231 407 R C 2.473 178.721 176.300 -0.086 0.000 1.119 407 R CA 1.020 57.069 56.100 -0.085 0.000 0.970 407 R CB -0.583 29.735 30.300 0.031 0.000 0.864 407 R HN 0.439 nan 8.270 nan 0.000 0.440 408 A N 1.083 123.880 122.820 -0.039 0.000 2.015 408 A HA -0.146 4.171 4.320 -0.006 0.000 0.219 408 A C 2.173 179.731 177.584 -0.043 0.000 1.163 408 A CA 1.676 53.694 52.037 -0.031 0.000 0.646 408 A CB -0.369 18.624 19.000 -0.012 0.000 0.806 408 A HN 0.418 nan 8.150 nan 0.000 0.448 409 S N -1.442 114.222 115.700 -0.060 0.000 2.453 409 S HA 0.280 4.747 4.470 -0.006 0.000 0.231 409 S C 1.573 176.142 174.600 -0.053 0.000 1.005 409 S CA 1.227 59.404 58.200 -0.039 0.000 0.949 409 S CB -0.652 62.542 63.200 -0.009 0.000 0.774 409 S HN 1.934 nan 8.310 nan 0.000 0.510 410 G N 0.395 109.126 108.800 -0.115 0.000 2.160 410 G HA2 -0.382 3.575 3.960 -0.006 0.000 0.251 410 G HA3 -0.382 3.575 3.960 -0.006 0.000 0.251 410 G C 0.210 175.048 174.900 -0.103 0.000 1.008 410 G CA 0.477 45.512 45.100 -0.108 0.000 0.724 410 G HN 0.641 nan 8.290 nan 0.000 0.514 411 Y N 0.779 120.912 120.300 -0.278 0.000 2.165 411 Y HA -0.186 4.360 4.550 -0.006 0.000 0.286 411 Y C 2.792 178.618 175.900 -0.122 0.000 1.155 411 Y CA 2.735 60.723 58.100 -0.186 0.000 1.164 411 Y CB -0.131 38.221 38.460 -0.179 0.000 0.978 411 Y HN 0.330 nan 8.280 nan 0.000 0.513 412 R N 0.963 121.431 120.500 -0.054 0.000 2.081 412 R HA -0.130 4.207 4.340 -0.006 0.000 0.235 412 R C 2.244 178.506 176.300 -0.063 0.000 1.131 412 R CA 1.794 57.907 56.100 0.022 0.000 0.960 412 R CB -1.211 29.144 30.300 0.092 0.000 0.856 412 R HN 0.405 nan 8.270 nan 0.000 0.436 413 A N 0.132 122.905 122.820 -0.079 0.000 1.969 413 A HA -0.115 4.202 4.320 -0.006 0.000 0.218 413 A C 2.258 179.785 177.584 -0.094 0.000 1.169 413 A CA 1.518 53.516 52.037 -0.066 0.000 0.635 413 A CB -0.516 18.452 19.000 -0.054 0.000 0.810 413 A HN 0.395 nan 8.150 nan 0.000 0.445 414 R N -0.047 120.363 120.500 -0.150 0.000 2.062 414 R HA -0.111 4.225 4.340 -0.006 0.000 0.231 414 R C 2.055 178.235 176.300 -0.200 0.000 1.136 414 R CA 1.967 57.963 56.100 -0.173 0.000 0.948 414 R CB -0.444 29.728 30.300 -0.214 0.000 0.845 414 R HN 0.471 nan 8.270 nan 0.000 0.430 415 V N -1.679 118.050 119.914 -0.308 0.000 2.809 415 V HA 0.046 4.163 4.120 -0.006 0.000 0.256 415 V C 2.125 178.159 176.094 -0.100 0.000 1.080 415 V CA 1.456 63.618 62.300 -0.230 0.000 1.102 415 V CB -0.749 30.901 31.823 -0.288 0.000 0.705 415 V HN 0.360 nan 8.190 nan 0.000 0.475 416 A N 0.865 123.638 122.820 -0.078 0.000 1.933 416 A HA 0.136 4.452 4.320 -0.006 0.000 0.218 416 A C 2.414 179.982 177.584 -0.027 0.000 1.175 416 A CA 2.045 54.064 52.037 -0.030 0.000 0.628 416 A CB -0.847 18.142 19.000 -0.018 0.000 0.814 416 A HN 0.918 nan 8.150 nan 0.000 0.444 417 A N -0.379 122.416 122.820 -0.042 0.000 2.067 417 A HA 0.001 4.318 4.320 -0.006 0.000 0.217 417 A C 1.807 179.374 177.584 -0.027 0.000 1.156 417 A CA 1.219 53.238 52.037 -0.030 0.000 0.683 417 A CB -0.278 18.702 19.000 -0.035 0.000 0.808 417 A HN 0.631 nan 8.150 nan 0.000 0.455 418 E N -0.297 119.880 120.200 -0.039 0.000 2.250 418 E HA 0.009 4.356 4.350 -0.006 0.000 0.192 418 E C 0.243 176.837 176.600 -0.010 0.000 0.986 418 E CA 0.202 56.586 56.400 -0.028 0.000 0.849 418 E CB 0.118 29.793 29.700 -0.042 0.000 0.797 418 E HN 0.459 nan 8.360 nan 0.000 0.482 419 R N 1.870 122.365 120.500 -0.008 0.000 2.346 419 R HA 0.321 4.658 4.340 -0.006 0.000 0.311 419 R C -2.560 173.748 176.300 0.013 0.000 0.983 419 R CA -1.996 54.110 56.100 0.010 0.000 0.880 419 R CB 0.903 31.214 30.300 0.019 0.000 1.100 419 R HN -0.104 nan 8.270 nan 0.000 0.453 420 P HA 0.104 nan 4.420 nan 0.000 0.276 420 P C -0.931 176.382 177.300 0.021 0.000 1.230 420 P CA -0.265 62.845 63.100 0.018 0.000 0.776 420 P CB 1.154 32.865 31.700 0.018 0.000 0.888 421 A N 2.921 125.753 122.820 0.021 0.000 2.401 421 A HA 0.429 4.745 4.320 -0.006 0.000 0.259 421 A C 0.543 178.140 177.584 0.021 0.000 1.103 421 A CA -0.271 51.781 52.037 0.023 0.000 0.789 421 A CB -0.278 18.737 19.000 0.025 0.000 1.035 421 A HN 0.616 nan 8.150 nan 0.000 0.491 422 S N 1.327 117.039 115.700 0.020 0.000 2.558 422 S HA 0.377 4.844 4.470 -0.006 0.000 0.288 422 S C 0.395 175.004 174.600 0.014 0.000 1.318 422 S CA 0.029 58.239 58.200 0.016 0.000 1.056 422 S CB 0.205 63.412 63.200 0.011 0.000 0.853 422 S HN 1.862 nan 8.310 nan 0.000 0.505 423 V N 0.000 119.922 119.914 0.013 0.000 2.409 423 V HA 0.000 4.117 4.120 -0.006 0.000 0.244 423 V CA 0.000 62.307 62.300 0.012 0.000 1.235 423 V CB 0.000 31.831 31.823 0.013 0.000 1.184 423 V HN 0.000 nan 8.190 nan 0.000 0.556