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 1yqd_1_B DATA FIRST_RESID 4 DATA SEQUENCE SPEEEHPVKA FGWAARDQSG HLSPFNFSRR ATGEEDVRFK VLYCGVCHSD DATA SEQUENCE LHSIKNDWGF SMYPLVPGHE IVGEVTEVGS KVKKVNVGDK VGVGCLVGAC DATA SEQUENCE HSCESCANDL ENYCPKMILT YASIYHDGTI TYGGYSNHMV ANERYIIRFP DATA SEQUENCE DNMPLDGGAP LLCAGITVYS PLKYFGLDEP GKHIGIVGLG GLGHVAVKFA DATA SEQUENCE KAFGSKVTVI STSPSKKEEA LKNFGADSFL VSRDQEQMQA AAGTLDGIID DATA SEQUENCE TVSAVHPLLP LFGLLKSHGK LILVGAPEKP LELPAFSLIA GRKIVAGSGI DATA SEQUENCE GGMKETQEMI DFAAKHNITA DIEVISTDYL NTAMERLAKN DVRYRFVIDV DATA SEQUENCE GNTLAATKP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.643 174.600 0.071 0.000 1.055 4 S CA 0.000 58.236 58.200 0.060 0.000 1.107 4 S CB 0.000 63.222 63.200 0.036 0.000 0.593 5 P HA -0.077 nan 4.420 nan 0.000 0.216 5 P C 0.767 178.102 177.300 0.058 0.000 1.150 5 P CA 1.617 64.797 63.100 0.133 0.000 0.837 5 P CB -0.041 31.717 31.700 0.097 0.000 0.786 6 E N -0.724 119.462 120.200 -0.023 0.000 2.285 6 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 6 E C 1.507 178.100 176.600 -0.011 0.000 0.997 6 E CA 0.857 57.230 56.400 -0.044 0.000 0.845 6 E CB -0.620 29.037 29.700 -0.072 0.000 0.782 6 E HN 0.325 nan 8.360 nan 0.000 0.491 7 E N 0.314 120.515 120.200 0.001 0.000 2.473 7 E HA 0.015 4.364 4.350 -0.000 0.000 0.204 7 E C 1.468 178.057 176.600 -0.018 0.000 0.994 7 E CA 0.088 56.487 56.400 -0.002 0.000 0.945 7 E CB 0.206 29.905 29.700 -0.003 0.000 0.990 7 E HN 0.385 nan 8.360 nan 0.000 0.493 8 E N 0.324 120.503 120.200 -0.036 0.000 2.070 8 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 8 E C 0.249 176.658 176.600 -0.319 0.000 1.004 8 E CA 1.139 57.434 56.400 -0.175 0.000 0.805 8 E CB 0.228 29.817 29.700 -0.185 0.000 0.744 8 E HN 0.212 nan 8.360 nan 0.000 0.451 9 H N -2.232 116.883 119.070 0.075 0.000 2.710 9 H HA 0.158 4.714 4.556 -0.000 0.000 0.361 9 H C -1.703 173.645 175.328 0.033 0.000 1.175 9 H CA -1.797 54.288 56.048 0.062 0.000 1.206 9 H CB 1.499 31.308 29.762 0.079 0.000 1.750 9 H HN 0.043 nan 8.280 nan 0.000 0.553 10 P HA -0.049 nan 4.420 nan 0.000 0.222 10 P C 0.301 177.630 177.300 0.048 0.000 1.153 10 P CA 0.610 63.758 63.100 0.080 0.000 0.798 10 P CB 0.655 32.396 31.700 0.069 0.000 0.796 11 V N 2.130 122.080 119.914 0.059 0.000 2.348 11 V HA 0.170 4.290 4.120 -0.000 0.000 0.270 11 V C 0.741 176.837 176.094 0.003 0.000 1.037 11 V CA -0.817 61.490 62.300 0.011 0.000 0.872 11 V CB 0.773 32.600 31.823 0.005 0.000 1.002 11 V HN -0.019 nan 8.190 nan 0.000 0.464 12 K N 3.235 123.609 120.400 -0.043 0.000 2.436 12 K HA 0.569 4.889 4.320 -0.000 0.000 0.275 12 K C 0.099 176.631 176.600 -0.114 0.000 0.999 12 K CA 0.192 56.425 56.287 -0.090 0.000 0.980 12 K CB 0.796 33.246 32.500 -0.083 0.000 0.919 12 K HN 0.851 nan 8.250 nan 0.000 0.484 13 A N 2.406 125.022 122.820 -0.339 0.000 2.515 13 A HA 0.732 5.052 4.320 -0.000 0.000 0.296 13 A C -1.815 175.462 177.584 -0.512 0.000 1.094 13 A CA -0.666 51.048 52.037 -0.539 0.000 0.718 13 A CB 1.075 19.307 19.000 -1.280 0.000 1.307 13 A HN 0.598 nan 8.150 nan 0.000 0.408 14 F N 0.251 119.983 119.950 -0.364 0.000 2.578 14 F HA 0.762 5.289 4.527 -0.000 0.000 0.311 14 F C 0.179 176.127 175.800 0.246 0.000 1.094 14 F CA 0.457 58.431 58.000 -0.044 0.000 0.923 14 F CB 2.052 41.053 39.000 0.001 0.000 1.230 14 F HN 1.165 nan 8.300 nan 0.000 0.450 15 G N 2.415 110.917 108.800 -0.496 0.000 2.561 15 G HA2 0.386 4.346 3.960 -0.000 0.000 0.310 15 G HA3 0.386 4.346 3.960 -0.000 0.000 0.310 15 G C -2.579 172.255 174.900 -0.110 0.000 1.292 15 G CA -0.723 44.285 45.100 -0.153 0.000 0.811 15 G HN 0.534 nan 8.290 nan 0.000 0.482 16 W N 0.416 121.614 121.300 -0.169 0.000 2.587 16 W HA 0.818 5.478 4.660 -0.000 0.000 0.324 16 W C 0.205 176.645 176.519 -0.133 0.000 1.040 16 W CA -0.213 57.055 57.345 -0.128 0.000 1.222 16 W CB 2.042 31.456 29.460 -0.076 0.000 1.381 16 W HN 0.851 nan 8.180 nan 0.000 0.483 17 A N 1.615 124.363 122.820 -0.120 0.000 2.527 17 A HA 0.956 5.276 4.320 -0.000 0.000 0.293 17 A C -1.374 176.055 177.584 -0.257 0.000 1.117 17 A CA -0.832 51.019 52.037 -0.311 0.000 0.723 17 A CB 1.142 19.656 19.000 -0.811 0.000 1.313 17 A HN 0.787 nan 8.150 nan 0.000 0.411 18 A N -0.061 122.645 122.820 -0.191 0.000 2.312 18 A HA 0.690 5.010 4.320 -0.000 0.000 0.326 18 A C 0.423 178.000 177.584 -0.013 0.000 1.172 18 A CA -0.520 51.478 52.037 -0.066 0.000 0.821 18 A CB 0.732 19.775 19.000 0.071 0.000 1.166 18 A HN 0.747 nan 8.150 nan 0.000 0.493 19 R N -0.013 120.424 120.500 -0.105 0.000 2.307 19 R HA 0.232 4.572 4.340 -0.000 0.000 0.200 19 R C -0.762 175.249 176.300 -0.482 0.000 0.893 19 R CA 1.090 57.100 56.100 -0.150 0.000 1.042 19 R CB 0.362 30.594 30.300 -0.114 0.000 1.059 19 R HN 0.966 nan 8.270 nan 0.000 0.530 20 D N -2.984 116.955 120.400 -0.769 0.000 2.692 20 D HA -0.046 4.594 4.640 -0.000 0.000 0.303 20 D C -0.006 175.780 176.300 -0.857 0.000 1.278 20 D CA -0.781 52.558 54.000 -1.102 0.000 0.852 20 D CB 0.165 40.677 40.800 -0.479 0.000 1.375 20 D HN -0.053 nan 8.370 nan 0.000 0.453 21 Q N -0.037 119.446 119.800 -0.529 0.000 2.561 21 Q HA -0.125 4.215 4.340 -0.000 0.000 0.217 21 Q C 0.958 176.903 176.000 -0.091 0.000 0.980 21 Q CA 1.547 57.260 55.803 -0.149 0.000 0.927 21 Q CB -0.451 28.256 28.738 -0.052 0.000 0.980 21 Q HN 0.453 nan 8.270 nan 0.000 0.525 22 S N -0.145 115.481 115.700 -0.124 0.000 2.453 22 S HA 0.096 4.566 4.470 -0.000 0.000 0.231 22 S C 1.704 176.289 174.600 -0.025 0.000 1.005 22 S CA 0.576 58.738 58.200 -0.064 0.000 0.949 22 S CB -0.360 62.801 63.200 -0.064 0.000 0.774 22 S HN 0.775 nan 8.310 nan 0.000 0.510 23 G N 0.675 109.460 108.800 -0.025 0.000 2.179 23 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 23 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 23 G C 0.024 174.934 174.900 0.017 0.000 0.977 23 G CA 0.427 45.529 45.100 0.005 0.000 0.641 23 G HN 0.966 nan 8.290 nan 0.000 0.533 24 H N 0.615 119.645 119.070 -0.066 0.000 3.107 24 H HA 0.479 5.035 4.556 -0.000 0.000 0.301 24 H C 0.657 175.956 175.328 -0.049 0.000 0.981 24 H CA 0.244 56.258 56.048 -0.056 0.000 1.443 24 H CB 0.085 29.800 29.762 -0.078 0.000 1.479 24 H HN 0.328 nan 8.280 nan 0.000 0.564 25 L N 5.009 125.947 121.223 -0.476 0.000 2.309 25 L HA 0.458 4.798 4.340 -0.000 0.000 0.282 25 L C -0.094 176.385 176.870 -0.652 0.000 1.036 25 L CA -0.486 54.169 54.840 -0.309 0.000 0.806 25 L CB 1.482 43.614 42.059 0.120 0.000 1.220 25 L HN 0.855 nan 8.230 nan 0.000 0.429 26 S N 1.870 117.137 115.700 -0.722 0.000 2.588 26 S HA 0.592 5.062 4.470 -0.000 0.000 0.269 26 S C -3.050 170.865 174.600 -1.140 0.000 1.157 26 S CA -1.542 55.955 58.200 -1.172 0.000 0.824 26 S CB 1.786 64.621 63.200 -0.609 0.000 1.126 26 S HN 0.206 nan 8.310 nan 0.000 0.464 27 P HA 0.279 nan 4.420 nan 0.000 0.264 27 P C -1.208 175.983 177.300 -0.182 0.000 1.173 27 P CA 0.462 63.189 63.100 -0.622 0.000 0.761 27 P CB -0.036 31.621 31.700 -0.072 0.000 0.794 28 F N 2.963 122.710 119.950 -0.338 0.000 2.588 28 F HA 0.389 4.916 4.527 -0.000 0.000 0.318 28 F C -1.104 174.728 175.800 0.055 0.000 1.155 28 F CA -0.819 57.097 58.000 -0.141 0.000 0.967 28 F CB 1.285 40.157 39.000 -0.214 0.000 1.236 28 F HN 0.119 nan 8.300 nan 0.000 0.455 29 N N 7.193 125.661 118.700 -0.388 0.000 2.426 29 N HA 0.523 5.263 4.740 -0.000 0.000 0.275 29 N C -0.840 174.292 175.510 -0.630 0.000 1.019 29 N CA 0.084 52.960 53.050 -0.289 0.000 0.941 29 N CB 1.633 40.057 38.487 -0.106 0.000 1.123 29 N HN 0.686 nan 8.380 nan 0.000 0.486 30 F N -0.947 118.622 119.950 -0.635 0.000 3.456 30 F HA 0.752 5.279 4.527 -0.000 0.000 0.329 30 F C -0.460 175.232 175.800 -0.180 0.000 1.251 30 F CA -1.009 56.671 58.000 -0.534 0.000 0.964 30 F CB 0.929 39.466 39.000 -0.772 0.000 1.587 30 F HN 0.331 nan 8.300 nan 0.000 0.522 31 S N -0.486 115.189 115.700 -0.041 0.000 2.588 31 S HA 0.755 5.225 4.470 -0.000 0.000 0.269 31 S C -1.600 173.110 174.600 0.183 0.000 1.157 31 S CA -1.203 56.976 58.200 -0.034 0.000 0.824 31 S CB 2.536 65.800 63.200 0.106 0.000 1.126 31 S HN 0.861 nan 8.310 nan 0.000 0.464 32 R N 0.116 120.651 120.500 0.058 0.000 2.795 32 R HA 0.552 4.892 4.340 -0.000 0.000 0.275 32 R C -0.328 175.871 176.300 -0.167 0.000 0.981 32 R CA -1.118 54.915 56.100 -0.111 0.000 0.917 32 R CB 1.940 32.184 30.300 -0.093 0.000 1.202 32 R HN 0.904 nan 8.270 nan 0.000 0.469 33 R N 0.749 120.962 120.500 -0.478 0.000 2.784 33 R HA 0.353 4.693 4.340 -0.000 0.000 0.266 33 R C -0.203 176.080 176.300 -0.029 0.000 1.044 33 R CA -0.158 55.826 56.100 -0.195 0.000 1.151 33 R CB 0.258 30.441 30.300 -0.195 0.000 1.037 33 R HN 0.551 nan 8.270 nan 0.000 0.478 34 A N 1.661 124.502 122.820 0.035 0.000 2.386 34 A HA 0.178 4.498 4.320 -0.000 0.000 0.248 34 A C -0.127 177.478 177.584 0.036 0.000 1.082 34 A CA -0.385 51.674 52.037 0.037 0.000 0.789 34 A CB 0.265 19.294 19.000 0.048 0.000 1.025 34 A HN 0.770 nan 8.150 nan 0.000 0.490 35 T N 2.239 116.814 114.554 0.035 0.000 2.784 35 T HA 0.387 4.737 4.350 -0.000 0.000 0.291 35 T C 0.933 175.668 174.700 0.058 0.000 0.942 35 T CA 0.748 62.876 62.100 0.048 0.000 1.161 35 T CB 0.154 69.049 68.868 0.045 0.000 0.885 35 T HN 0.920 nan 8.240 nan 0.000 0.534 36 G N 1.962 110.806 108.800 0.073 0.000 2.580 36 G HA2 0.192 4.152 3.960 -0.000 0.000 0.278 36 G HA3 0.192 4.152 3.960 -0.000 0.000 0.278 36 G C 0.922 175.867 174.900 0.076 0.000 1.212 36 G CA -0.623 44.525 45.100 0.080 0.000 0.939 36 G HN 0.698 nan 8.290 nan 0.000 0.513 37 E N -0.098 120.144 120.200 0.070 0.000 2.160 37 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 37 E C 1.416 178.057 176.600 0.069 0.000 0.991 37 E CA 1.324 57.760 56.400 0.061 0.000 0.810 37 E CB 0.204 29.936 29.700 0.052 0.000 0.742 37 E HN 0.687 nan 8.360 nan 0.000 0.466 38 E N 0.461 120.713 120.200 0.087 0.000 2.548 38 E HA 0.068 4.418 4.350 -0.000 0.000 0.206 38 E C -0.452 176.221 176.600 0.123 0.000 1.005 38 E CA -0.237 56.221 56.400 0.097 0.000 0.951 38 E CB 0.550 30.313 29.700 0.105 0.000 1.035 38 E HN 0.046 nan 8.360 nan 0.000 0.470 39 D N 0.624 121.096 120.400 0.119 0.000 2.283 39 D HA 0.221 4.861 4.640 -0.000 0.000 0.248 39 D C -0.565 175.812 176.300 0.129 0.000 1.072 39 D CA -0.248 53.831 54.000 0.132 0.000 0.929 39 D CB 2.044 42.911 40.800 0.111 0.000 1.182 39 D HN -0.205 nan 8.370 nan 0.000 0.433 40 V N 2.343 122.354 119.914 0.162 0.000 2.483 40 V HA 0.352 4.472 4.120 -0.000 0.000 0.297 40 V C 0.108 176.347 176.094 0.243 0.000 1.027 40 V CA -0.766 61.647 62.300 0.189 0.000 0.855 40 V CB 1.855 33.800 31.823 0.204 0.000 0.995 40 V HN 0.331 nan 8.190 nan 0.000 0.424 41 R N 4.363 124.985 120.500 0.204 0.000 2.460 41 R HA 0.786 5.126 4.340 -0.000 0.000 0.303 41 R C -1.383 175.082 176.300 0.275 0.000 0.968 41 R CA -0.423 55.781 56.100 0.174 0.000 0.889 41 R CB 1.463 31.818 30.300 0.092 0.000 1.123 41 R HN 0.693 nan 8.270 nan 0.000 0.455 42 F N 0.363 120.375 119.950 0.104 0.000 2.619 42 F HA 0.428 4.955 4.527 -0.000 0.000 0.308 42 F C -1.224 174.636 175.800 0.101 0.000 1.097 42 F CA -1.315 56.732 58.000 0.079 0.000 0.953 42 F CB 1.126 40.162 39.000 0.060 0.000 1.287 42 F HN 0.273 nan 8.300 nan 0.000 0.446 43 K N 2.695 123.241 120.400 0.243 0.000 2.339 43 K HA 0.504 4.824 4.320 -0.000 0.000 0.286 43 K C -1.101 175.628 176.600 0.214 0.000 1.050 43 K CA -0.495 55.879 56.287 0.145 0.000 0.956 43 K CB 1.157 33.713 32.500 0.092 0.000 0.990 43 K HN 0.719 nan 8.250 nan 0.000 0.475 44 V N 7.260 127.248 119.914 0.123 0.000 2.470 44 V HA 0.021 4.141 4.120 -0.000 0.000 0.276 44 V C 1.181 177.295 176.094 0.034 0.000 1.040 44 V CA 0.022 62.413 62.300 0.151 0.000 1.008 44 V CB 0.870 32.751 31.823 0.098 0.000 0.990 44 V HN 0.844 nan 8.190 nan 0.000 0.477 45 L N 4.297 125.509 121.223 -0.018 0.000 2.362 45 L HA 0.307 4.647 4.340 -0.000 0.000 0.204 45 L C -0.204 176.298 176.870 -0.614 0.000 1.060 45 L CA 0.665 55.319 54.840 -0.309 0.000 0.827 45 L CB 0.173 42.072 42.059 -0.268 0.000 1.027 45 L HN 0.502 nan 8.230 nan 0.000 0.474 46 Y N -1.654 118.674 120.300 0.046 0.000 2.562 46 Y HA 0.480 5.030 4.550 -0.000 0.000 0.345 46 Y C -0.750 175.201 175.900 0.086 0.000 1.045 46 Y CA -1.310 56.816 58.100 0.043 0.000 1.028 46 Y CB 2.064 40.542 38.460 0.029 0.000 1.297 46 Y HN -0.246 nan 8.280 nan 0.000 0.463 47 C N 1.950 121.403 119.300 0.255 0.000 2.599 47 C HA 0.779 5.239 4.460 -0.000 0.000 0.354 47 C C 0.391 175.520 174.990 0.231 0.000 1.092 47 C CA -0.336 58.831 59.018 0.249 0.000 1.280 47 C CB -0.404 27.488 27.740 0.253 0.000 1.829 47 C HN 1.072 nan 8.230 nan 0.000 0.454 48 G N 3.512 112.477 108.800 0.275 0.000 2.569 48 G HA2 0.489 4.449 3.960 -0.000 0.000 0.249 48 G HA3 0.489 4.449 3.960 -0.000 0.000 0.249 48 G C -0.589 174.496 174.900 0.309 0.000 1.216 48 G CA -0.147 45.114 45.100 0.268 0.000 0.845 48 G HN 0.902 nan 8.290 nan 0.000 0.568 49 V N 1.083 121.172 119.914 0.292 0.000 2.311 49 V HA 0.242 4.362 4.120 -0.000 0.000 0.275 49 V C 0.362 176.641 176.094 0.309 0.000 1.022 49 V CA -0.933 61.554 62.300 0.311 0.000 0.830 49 V CB 0.628 32.610 31.823 0.264 0.000 1.012 49 V HN 0.874 nan 8.190 nan 0.000 0.452 50 C N 4.078 123.568 119.300 0.317 0.000 2.405 50 C HA 0.386 4.846 4.460 -0.000 0.000 0.365 50 C C 1.971 177.136 174.990 0.292 0.000 1.233 50 C CA -0.193 59.032 59.018 0.346 0.000 2.230 50 C CB 0.480 28.512 27.740 0.487 0.000 2.443 50 C HN 1.061 nan 8.230 nan 0.000 0.556 51 H N 1.483 120.676 119.070 0.205 0.000 2.489 51 H HA -0.064 4.492 4.556 -0.000 0.000 0.293 51 H C 2.013 177.387 175.328 0.076 0.000 1.066 51 H CA 2.004 58.097 56.048 0.076 0.000 1.305 51 H CB 0.532 30.327 29.762 0.055 0.000 1.386 51 H HN 0.743 nan 8.280 nan 0.000 0.551 52 S N -0.028 115.961 115.700 0.481 0.000 2.399 52 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 52 S C 1.433 176.197 174.600 0.273 0.000 1.022 52 S CA 1.221 59.761 58.200 0.566 0.000 0.983 52 S CB -0.068 63.569 63.200 0.728 0.000 0.803 52 S HN 0.556 nan 8.310 nan 0.000 0.480 53 D N 1.250 121.742 120.400 0.153 0.000 2.117 53 D HA -0.066 4.574 4.640 -0.000 0.000 0.197 53 D C 1.872 178.120 176.300 -0.086 0.000 0.987 53 D CA 0.595 54.574 54.000 -0.035 0.000 0.829 53 D CB -0.404 40.355 40.800 -0.068 0.000 0.961 53 D HN 0.247 nan 8.370 nan 0.000 0.460 54 L N 0.760 121.916 121.223 -0.112 0.000 2.027 54 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 54 L C 2.140 178.884 176.870 -0.210 0.000 1.074 54 L CA 1.794 56.505 54.840 -0.214 0.000 0.745 54 L CB -0.698 41.097 42.059 -0.440 0.000 0.898 54 L HN 0.075 nan 8.230 nan 0.000 0.433 55 H N -0.876 118.070 119.070 -0.208 0.000 2.352 55 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 55 H C 2.348 177.348 175.328 -0.547 0.000 1.097 55 H CA 1.647 57.376 56.048 -0.530 0.000 1.311 55 H CB -0.391 28.648 29.762 -1.205 0.000 1.377 55 H HN 0.385 nan 8.280 nan 0.000 0.504 56 S N 0.949 116.498 115.700 -0.251 0.000 2.356 56 S HA -0.102 4.368 4.470 -0.000 0.000 0.223 56 S C 2.389 176.953 174.600 -0.060 0.000 1.032 56 S CA 1.296 59.447 58.200 -0.083 0.000 1.005 56 S CB -0.329 62.953 63.200 0.137 0.000 0.867 56 S HN 0.546 nan 8.310 nan 0.000 0.449 57 I N -0.939 119.594 120.570 -0.063 0.000 2.454 57 I HA -0.037 4.133 4.170 -0.000 0.000 0.254 57 I C 1.410 177.594 176.117 0.112 0.000 1.156 57 I CA 1.336 62.655 61.300 0.033 0.000 1.433 57 I CB -0.280 37.706 38.000 -0.023 0.000 1.082 57 I HN 0.024 nan 8.210 nan 0.000 0.432 58 K N 1.530 121.941 120.400 0.017 0.000 2.404 58 K HA 0.040 4.360 4.320 -0.000 0.000 0.194 58 K C 0.269 176.892 176.600 0.039 0.000 1.023 58 K CA 0.176 56.473 56.287 0.017 0.000 1.094 58 K CB -0.711 31.770 32.500 -0.031 0.000 0.841 58 K HN 0.560 nan 8.250 nan 0.000 0.523 59 N N 1.849 120.581 118.700 0.054 0.000 2.735 59 N HA -0.196 4.543 4.740 -0.000 0.000 0.248 59 N C -0.227 175.264 175.510 -0.031 0.000 1.083 59 N CA 0.103 53.183 53.050 0.050 0.000 0.703 59 N CB -0.267 38.318 38.487 0.164 0.000 1.005 59 N HN 0.083 nan 8.380 nan 0.000 0.550 60 D N -0.512 119.800 120.400 -0.146 0.000 2.149 60 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 60 D C 1.221 177.462 176.300 -0.097 0.000 0.990 60 D CA 1.185 55.085 54.000 -0.167 0.000 0.839 60 D CB -0.139 40.501 40.800 -0.267 0.000 0.948 60 D HN 0.550 nan 8.370 nan 0.000 0.460 61 W N -0.190 121.083 121.300 -0.044 0.000 2.942 61 W HA 0.324 4.984 4.660 -0.000 0.000 0.263 61 W C 1.550 177.784 176.519 -0.476 0.000 1.296 61 W CA 0.805 58.037 57.345 -0.187 0.000 1.504 61 W CB -0.502 28.943 29.460 -0.025 0.000 1.096 61 W HN 0.130 nan 8.180 nan 0.000 0.639 62 G N -0.100 108.635 108.800 -0.109 0.000 2.176 62 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.253 62 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.253 62 G C 0.410 175.186 174.900 -0.206 0.000 0.979 62 G CA 0.262 45.239 45.100 -0.206 0.000 0.641 62 G HN 0.181 nan 8.290 nan 0.000 0.530 63 F N 2.208 122.246 119.950 0.148 0.000 2.693 63 F HA 0.412 4.939 4.527 -0.000 0.000 0.303 63 F C 1.420 177.239 175.800 0.032 0.000 1.097 63 F CA -0.201 57.852 58.000 0.089 0.000 1.330 63 F CB 0.519 39.581 39.000 0.105 0.000 1.067 63 F HN 0.067 nan 8.300 nan 0.000 0.565 64 S N 2.743 118.514 115.700 0.118 0.000 2.528 64 S HA 0.450 4.920 4.470 -0.000 0.000 0.277 64 S C 0.096 174.553 174.600 -0.239 0.000 1.297 64 S CA -0.440 57.687 58.200 -0.122 0.000 1.052 64 S CB 0.281 63.314 63.200 -0.278 0.000 0.917 64 S HN 0.255 nan 8.310 nan 0.000 0.492 65 M N 2.743 122.153 119.600 -0.317 0.000 2.294 65 M HA 0.626 5.106 4.480 -0.000 0.000 0.335 65 M C -1.784 174.290 176.300 -0.377 0.000 1.079 65 M CA -0.742 54.431 55.300 -0.211 0.000 0.982 65 M CB 0.848 33.395 32.600 -0.088 0.000 1.651 65 M HN 0.400 nan 8.290 nan 0.000 0.437 66 Y N 1.272 121.564 120.300 -0.014 0.000 2.487 66 Y HA 0.682 5.232 4.550 -0.000 0.000 0.337 66 Y C -1.886 173.995 175.900 -0.032 0.000 1.076 66 Y CA -1.822 56.246 58.100 -0.053 0.000 1.115 66 Y CB 0.706 39.127 38.460 -0.064 0.000 1.235 66 Y HN 0.577 nan 8.280 nan 0.000 0.468 67 P HA 0.183 nan 4.420 nan 0.000 0.271 67 P C -1.336 175.867 177.300 -0.162 0.000 1.218 67 P CA -0.232 62.802 63.100 -0.109 0.000 0.780 67 P CB 1.452 32.860 31.700 -0.487 0.000 0.901 68 L N 2.321 123.410 121.223 -0.224 0.000 2.376 68 L HA 0.382 4.722 4.340 -0.000 0.000 0.275 68 L C -0.958 175.705 176.870 -0.346 0.000 0.987 68 L CA -0.931 53.756 54.840 -0.255 0.000 0.828 68 L CB 1.942 43.797 42.059 -0.339 0.000 1.249 68 L HN 0.056 nan 8.230 nan 0.000 0.409 69 V N 7.276 127.009 119.914 -0.301 0.000 2.294 69 V HA 0.396 4.516 4.120 -0.000 0.000 0.272 69 V C -1.865 173.843 176.094 -0.643 0.000 1.027 69 V CA -1.245 60.822 62.300 -0.388 0.000 0.823 69 V CB 0.914 32.556 31.823 -0.303 0.000 1.030 69 V HN 0.654 nan 8.190 nan 0.000 0.457 70 P HA 0.460 nan 4.420 nan 0.000 0.297 70 P C 0.154 176.591 177.300 -1.438 0.000 1.303 70 P CA 0.037 62.072 63.100 -1.775 0.000 0.753 70 P CB 0.989 31.810 31.700 -1.465 0.000 1.281 71 G N -0.176 108.015 108.800 -1.015 0.000 3.448 71 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.685 71 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.685 71 G C -0.324 174.732 174.900 0.260 0.000 1.151 71 G CA -0.174 44.823 45.100 -0.170 0.000 1.023 71 G HN 1.017 nan 8.290 nan 0.000 0.499 72 H N -0.147 119.137 119.070 0.357 0.000 2.885 72 H HA 0.527 5.083 4.556 -0.000 0.000 0.237 72 H C -0.107 175.375 175.328 0.257 0.000 1.229 72 H CA -0.295 55.933 56.048 0.298 0.000 0.947 72 H CB 0.920 30.825 29.762 0.239 0.000 2.223 72 H HN 0.395 nan 8.280 nan 0.000 0.628 73 E N 2.452 122.927 120.200 0.458 0.000 3.898 73 E HA 0.256 4.606 4.350 -0.000 0.000 0.219 73 E C -0.668 176.124 176.600 0.320 0.000 1.207 73 E CA -0.264 56.348 56.400 0.353 0.000 1.240 73 E CB 1.124 31.036 29.700 0.353 0.000 1.239 73 E HN 0.465 nan 8.360 nan 0.000 0.422 74 I N 1.000 121.761 120.570 0.318 0.000 2.342 74 I HA 0.306 4.475 4.170 -0.000 0.000 0.291 74 I C -0.096 176.159 176.117 0.229 0.000 1.010 74 I CA -0.853 60.639 61.300 0.319 0.000 1.308 74 I CB 1.087 39.330 38.000 0.405 0.000 1.400 74 I HN -0.105 nan 8.210 nan 0.000 0.488 75 V N 4.957 124.970 119.914 0.165 0.000 2.656 75 V HA 0.932 5.052 4.120 -0.000 0.000 0.307 75 V C 0.316 176.424 176.094 0.022 0.000 1.051 75 V CA -0.303 61.941 62.300 -0.094 0.000 0.893 75 V CB 1.702 33.361 31.823 -0.273 0.000 0.999 75 V HN 1.032 nan 8.190 nan 0.000 0.426 76 G N 2.757 111.476 108.800 -0.135 0.000 2.561 76 G HA2 0.598 4.558 3.960 -0.000 0.000 0.310 76 G HA3 0.598 4.558 3.960 -0.000 0.000 0.310 76 G C -1.768 173.113 174.900 -0.031 0.000 1.292 76 G CA -0.433 44.717 45.100 0.083 0.000 0.811 76 G HN 0.676 nan 8.290 nan 0.000 0.482 77 E N -0.094 120.174 120.200 0.113 0.000 2.176 77 E HA 0.531 4.881 4.350 -0.000 0.000 0.267 77 E C -0.487 176.207 176.600 0.157 0.000 0.893 77 E CA -0.651 55.791 56.400 0.070 0.000 0.761 77 E CB 2.054 31.786 29.700 0.053 0.000 1.133 77 E HN 0.280 nan 8.360 nan 0.000 0.409 78 V N 4.248 124.229 119.914 0.111 0.000 2.599 78 V HA -0.021 4.099 4.120 -0.000 0.000 0.300 78 V C 1.318 177.484 176.094 0.119 0.000 1.034 78 V CA 1.209 63.602 62.300 0.156 0.000 1.115 78 V CB 0.865 32.745 31.823 0.096 0.000 0.934 78 V HN 0.986 nan 8.190 nan 0.000 0.485 79 T N 0.534 115.163 114.554 0.125 0.000 2.969 79 T HA 0.277 4.627 4.350 -0.000 0.000 0.250 79 T C 0.316 175.046 174.700 0.051 0.000 1.021 79 T CA 0.094 62.235 62.100 0.068 0.000 1.003 79 T CB 0.527 69.420 68.868 0.041 0.000 1.040 79 T HN 0.671 nan 8.240 nan 0.000 0.492 80 E N 0.536 120.778 120.200 0.070 0.000 2.375 80 E HA 0.512 4.862 4.350 -0.000 0.000 0.280 80 E C -1.934 174.711 176.600 0.075 0.000 0.972 80 E CA -0.997 55.436 56.400 0.055 0.000 0.782 80 E CB 2.759 32.478 29.700 0.033 0.000 1.229 80 E HN 0.241 nan 8.360 nan 0.000 0.439 81 V N 0.062 120.014 119.914 0.062 0.000 2.888 81 V HA 0.856 4.976 4.120 -0.000 0.000 0.309 81 V C 0.283 176.411 176.094 0.058 0.000 1.114 81 V CA -0.265 62.076 62.300 0.069 0.000 0.940 81 V CB 1.347 33.209 31.823 0.065 0.000 1.021 81 V HN 0.732 nan 8.190 nan 0.000 0.426 82 G N 1.880 110.719 108.800 0.064 0.000 2.636 82 G HA2 0.366 4.326 3.960 -0.000 0.000 0.246 82 G HA3 0.366 4.326 3.960 -0.000 0.000 0.246 82 G C 1.080 176.008 174.900 0.047 0.000 1.216 82 G CA 0.195 45.328 45.100 0.056 0.000 0.854 82 G HN 1.783 nan 8.290 nan 0.000 0.572 83 S N -0.317 115.407 115.700 0.040 0.000 2.442 83 S HA -0.076 4.394 4.470 -0.000 0.000 0.236 83 S C 1.661 176.281 174.600 0.033 0.000 1.007 83 S CA 1.192 59.412 58.200 0.033 0.000 0.965 83 S CB -0.040 63.178 63.200 0.029 0.000 0.773 83 S HN 0.606 nan 8.310 nan 0.000 0.504 84 K N 0.768 121.191 120.400 0.038 0.000 2.393 84 K HA 0.267 4.587 4.320 -0.000 0.000 0.193 84 K C -0.237 176.385 176.600 0.037 0.000 1.026 84 K CA -0.094 56.214 56.287 0.036 0.000 1.064 84 K CB 0.308 32.831 32.500 0.038 0.000 0.833 84 K HN 0.215 nan 8.250 nan 0.000 0.521 85 V N 2.929 122.870 119.914 0.044 0.000 2.557 85 V HA -0.100 4.020 4.120 -0.000 0.000 0.301 85 V C 1.106 177.220 176.094 0.033 0.000 1.026 85 V CA 0.840 63.167 62.300 0.045 0.000 1.137 85 V CB 0.735 32.592 31.823 0.055 0.000 0.917 85 V HN 0.269 nan 8.190 nan 0.000 0.484 86 K N 3.345 123.761 120.400 0.027 0.000 2.244 86 K HA 0.124 4.444 4.320 -0.000 0.000 0.200 86 K C 1.334 177.944 176.600 0.017 0.000 1.052 86 K CA 0.592 56.890 56.287 0.018 0.000 0.980 86 K CB 0.273 32.780 32.500 0.011 0.000 0.838 86 K HN 0.541 nan 8.250 nan 0.000 0.481 87 K N 0.411 120.821 120.400 0.017 0.000 2.380 87 K HA 0.175 4.495 4.320 -0.000 0.000 0.198 87 K C -0.178 176.435 176.600 0.021 0.000 1.070 87 K CA -0.030 56.266 56.287 0.016 0.000 1.040 87 K CB 1.394 33.899 32.500 0.009 0.000 0.903 87 K HN -0.155 nan 8.250 nan 0.000 0.549 88 V N 2.212 122.143 119.914 0.029 0.000 2.472 88 V HA 0.225 4.345 4.120 -0.000 0.000 0.290 88 V C -0.513 175.603 176.094 0.037 0.000 1.037 88 V CA -0.846 61.474 62.300 0.034 0.000 0.908 88 V CB 1.350 33.199 31.823 0.044 0.000 0.985 88 V HN 0.210 nan 8.190 nan 0.000 0.454 89 N N 1.690 120.410 118.700 0.034 0.000 2.292 89 N HA 0.587 5.327 4.740 -0.000 0.000 0.303 89 N C -0.940 174.593 175.510 0.038 0.000 1.140 89 N CA -0.899 52.172 53.050 0.034 0.000 0.788 89 N CB 2.254 40.758 38.487 0.027 0.000 1.361 89 N HN 0.422 nan 8.380 nan 0.000 0.489 90 V N 1.251 121.189 119.914 0.039 0.000 2.694 90 V HA 0.181 4.300 4.120 -0.000 0.000 0.306 90 V C 1.431 177.547 176.094 0.036 0.000 1.054 90 V CA 1.593 63.918 62.300 0.043 0.000 1.161 90 V CB 0.259 32.104 31.823 0.036 0.000 0.916 90 V HN 1.104 nan 8.190 nan 0.000 0.490 91 G N 3.536 112.360 108.800 0.040 0.000 2.234 91 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.235 91 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.235 91 G C -0.026 174.891 174.900 0.028 0.000 0.997 91 G CA 0.045 45.165 45.100 0.033 0.000 0.623 91 G HN 0.674 nan 8.290 nan 0.000 0.514 92 D N 1.484 121.900 120.400 0.027 0.000 2.399 92 D HA 0.453 5.093 4.640 -0.000 0.000 0.241 92 D C 0.596 176.895 176.300 -0.003 0.000 1.133 92 D CA 0.230 54.242 54.000 0.020 0.000 0.890 92 D CB 0.656 41.469 40.800 0.021 0.000 1.201 92 D HN 0.056 nan 8.370 nan 0.000 0.432 93 K N 1.176 121.576 120.400 0.000 0.000 2.227 93 K HA 0.390 4.710 4.320 -0.000 0.000 0.280 93 K C -0.091 176.464 176.600 -0.075 0.000 1.041 93 K CA -0.563 55.691 56.287 -0.054 0.000 0.905 93 K CB 1.076 33.569 32.500 -0.012 0.000 1.068 93 K HN 0.324 nan 8.250 nan 0.000 0.470 94 V N -1.252 118.507 119.914 -0.258 0.000 3.167 94 V HA 0.981 5.101 4.120 -0.000 0.000 0.310 94 V C -0.034 175.783 176.094 -0.462 0.000 1.207 94 V CA -0.984 61.151 62.300 -0.275 0.000 1.059 94 V CB 2.074 33.678 31.823 -0.366 0.000 1.079 94 V HN 0.724 nan 8.190 nan 0.000 0.446 95 G N -0.779 107.880 108.800 -0.234 0.000 2.690 95 G HA2 0.683 4.643 3.960 -0.000 0.000 0.291 95 G HA3 0.683 4.643 3.960 -0.000 0.000 0.291 95 G C -1.961 172.960 174.900 0.036 0.000 1.403 95 G CA -0.688 44.344 45.100 -0.113 0.000 0.864 95 G HN 1.138 nan 8.290 nan 0.000 0.480 96 V N 0.087 120.114 119.914 0.187 0.000 2.709 96 V HA 0.799 4.919 4.120 -0.000 0.000 0.308 96 V C 0.836 177.076 176.094 0.244 0.000 1.062 96 V CA 0.283 62.740 62.300 0.262 0.000 0.901 96 V CB 1.648 33.704 31.823 0.389 0.000 1.003 96 V HN 1.148 nan 8.190 nan 0.000 0.425 97 G N 1.197 110.112 108.800 0.192 0.000 3.075 97 G HA2 0.195 4.155 3.960 -0.000 0.000 0.156 97 G HA3 0.195 4.155 3.960 -0.000 0.000 0.156 97 G C 1.048 175.998 174.900 0.082 0.000 1.403 97 G CA 0.522 45.697 45.100 0.126 0.000 1.033 97 G HN 0.709 nan 8.290 nan 0.000 0.589 98 C N -0.177 119.077 119.300 -0.077 0.000 2.500 98 C HA 0.381 4.841 4.460 -0.000 0.000 0.273 98 C C 0.894 175.852 174.990 -0.054 0.000 1.428 98 C CA -0.144 58.783 59.018 -0.151 0.000 1.766 98 C CB -1.681 25.867 27.740 -0.319 0.000 1.817 98 C HN 0.162 nan 8.230 nan 0.000 0.543 99 L N 0.473 121.703 121.223 0.013 0.000 2.334 99 L HA 0.495 4.835 4.340 -0.000 0.000 0.273 99 L C 0.615 177.451 176.870 -0.057 0.000 1.013 99 L CA -0.179 54.654 54.840 -0.012 0.000 0.816 99 L CB 1.740 43.860 42.059 0.103 0.000 1.278 99 L HN -0.004 nan 8.230 nan 0.000 0.431 100 V N -2.189 117.525 119.914 -0.333 0.000 3.382 100 V HA 0.706 4.826 4.120 -0.000 0.000 0.296 100 V C 0.243 175.820 176.094 -0.862 0.000 1.529 100 V CA 0.280 62.328 62.300 -0.420 0.000 1.048 100 V CB 0.283 32.050 31.823 -0.094 0.000 0.878 100 V HN 0.844 nan 8.190 nan 0.000 0.442 101 G N -0.950 107.187 108.800 -1.105 0.000 2.356 101 G HA2 0.874 4.834 3.960 -0.000 0.000 0.294 101 G HA3 0.874 4.834 3.960 -0.000 0.000 0.294 101 G C -1.175 173.541 174.900 -0.307 0.000 1.423 101 G CA 0.326 44.994 45.100 -0.719 0.000 0.806 101 G HN 1.344 nan 8.290 nan 0.000 0.527 102 A N -1.901 120.824 122.820 -0.158 0.000 2.467 102 A HA 0.634 4.954 4.320 -0.000 0.000 0.301 102 A C 1.298 178.715 177.584 -0.279 0.000 1.126 102 A CA 0.554 52.531 52.037 -0.100 0.000 0.632 102 A CB 0.161 19.258 19.000 0.161 0.000 1.331 102 A HN 2.479 nan 8.150 nan 0.000 0.482 103 C N -1.833 117.398 119.300 -0.116 0.000 2.450 103 C HA 0.219 4.679 4.460 -0.000 0.000 0.279 103 C C 1.271 176.222 174.990 -0.065 0.000 1.335 103 C CA 1.850 60.803 59.018 -0.108 0.000 1.749 103 C CB -1.926 25.798 27.740 -0.027 0.000 1.963 103 C HN 1.074 nan 8.230 nan 0.000 0.501 104 H N 0.802 119.904 119.070 0.053 0.000 2.958 104 H HA -0.187 4.369 4.556 -0.000 0.000 0.274 104 H C 0.909 176.244 175.328 0.013 0.000 1.184 104 H CA 0.566 56.637 56.048 0.038 0.000 1.143 104 H CB -1.830 27.954 29.762 0.036 0.000 1.297 104 H HN 0.840 nan 8.280 nan 0.000 0.356 105 S N -1.413 114.355 115.700 0.112 0.000 3.082 105 S HA 0.313 4.783 4.470 -0.000 0.000 0.253 105 S C 0.421 175.045 174.600 0.041 0.000 0.961 105 S CA -0.086 58.149 58.200 0.059 0.000 1.129 105 S CB -0.129 63.092 63.200 0.034 0.000 1.083 105 S HN 0.523 nan 8.310 nan 0.000 0.605 106 C N -0.408 118.922 119.300 0.050 0.000 2.822 106 C HA 0.718 5.178 4.460 -0.000 0.000 0.341 106 C C 1.635 176.647 174.990 0.035 0.000 1.301 106 C CA -0.274 58.765 59.018 0.035 0.000 1.706 106 C CB 1.063 28.822 27.740 0.032 0.000 2.178 106 C HN 0.547 nan 8.230 nan 0.000 0.481 107 E N 0.836 121.052 120.200 0.026 0.000 2.077 107 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 107 E C 2.078 178.696 176.600 0.032 0.000 0.989 107 E CA 1.701 58.114 56.400 0.023 0.000 0.800 107 E CB -0.024 29.685 29.700 0.014 0.000 0.746 107 E HN 0.750 nan 8.360 nan 0.000 0.452 108 S N -0.609 115.116 115.700 0.042 0.000 2.356 108 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 108 S C 2.105 176.743 174.600 0.064 0.000 1.032 108 S CA 1.361 59.598 58.200 0.061 0.000 1.005 108 S CB -0.510 62.740 63.200 0.082 0.000 0.867 108 S HN 0.552 nan 8.310 nan 0.000 0.449 109 C N 1.486 120.830 119.300 0.073 0.000 2.429 109 C HA 0.060 4.520 4.460 -0.000 0.000 0.277 109 C C 3.024 178.040 174.990 0.042 0.000 1.262 109 C CA 0.615 59.685 59.018 0.086 0.000 1.733 109 C CB -1.633 26.197 27.740 0.150 0.000 2.010 109 C HN 0.718 nan 8.230 nan 0.000 0.483 110 A N 0.578 123.418 122.820 0.034 0.000 2.019 110 A HA -0.165 4.154 4.320 -0.000 0.000 0.219 110 A C 1.603 179.191 177.584 0.007 0.000 1.164 110 A CA 1.449 53.494 52.037 0.013 0.000 0.644 110 A CB -0.709 18.300 19.000 0.014 0.000 0.805 110 A HN 0.825 nan 8.150 nan 0.000 0.449 111 N N 0.229 118.939 118.700 0.016 0.000 2.313 111 N HA 0.071 4.811 4.740 -0.000 0.000 0.207 111 N C -0.884 174.634 175.510 0.013 0.000 1.141 111 N CA 0.165 53.224 53.050 0.015 0.000 0.830 111 N CB 0.194 38.695 38.487 0.023 0.000 1.008 111 N HN 0.258 nan 8.380 nan 0.000 0.481 112 D N 0.677 121.078 120.400 0.002 0.000 2.800 112 D HA -0.173 4.467 4.640 -0.000 0.000 0.232 112 D C -0.440 175.858 176.300 -0.003 0.000 1.137 112 D CA 0.760 54.752 54.000 -0.014 0.000 0.718 112 D CB -1.105 39.681 40.800 -0.023 0.000 1.084 112 D HN 0.410 nan 8.370 nan 0.000 0.432 113 L N 0.542 121.780 121.223 0.024 0.000 2.732 113 L HA 0.158 4.498 4.340 -0.000 0.000 0.246 113 L C 1.285 178.169 176.870 0.023 0.000 1.407 113 L CA -0.430 54.429 54.840 0.033 0.000 0.861 113 L CB 0.760 42.903 42.059 0.141 0.000 1.161 113 L HN -0.219 nan 8.230 nan 0.000 0.510 114 E N 0.283 120.497 120.200 0.023 0.000 2.204 114 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 114 E C 1.723 178.320 176.600 -0.004 0.000 0.990 114 E CA 1.548 58.000 56.400 0.087 0.000 0.821 114 E CB -0.123 29.712 29.700 0.224 0.000 0.750 114 E HN 0.725 nan 8.360 nan 0.000 0.477 115 N N -0.607 118.002 118.700 -0.151 0.000 2.289 115 N HA -0.204 4.535 4.740 -0.000 0.000 0.184 115 N C 0.995 176.260 175.510 -0.408 0.000 1.016 115 N CA 0.898 53.746 53.050 -0.338 0.000 0.872 115 N CB -0.226 37.930 38.487 -0.551 0.000 0.973 115 N HN 0.243 nan 8.380 nan 0.000 0.433 116 Y N 0.149 120.427 120.300 -0.037 0.000 2.524 116 Y HA 0.275 4.825 4.550 -0.000 0.000 0.266 116 Y C 0.789 176.665 175.900 -0.040 0.000 1.180 116 Y CA -1.166 56.902 58.100 -0.054 0.000 1.244 116 Y CB 0.133 38.550 38.460 -0.071 0.000 1.125 116 Y HN 0.159 nan 8.280 nan 0.000 0.524 117 C N 4.259 123.600 119.300 0.069 0.000 2.637 117 C HA 0.101 4.561 4.460 -0.000 0.000 0.418 117 C C -0.326 174.671 174.990 0.010 0.000 1.319 117 C CA -1.681 57.364 59.018 0.046 0.000 1.949 117 C CB 0.623 28.389 27.740 0.044 0.000 2.639 117 C HN 0.335 nan 8.230 nan 0.000 0.594 118 P HA -0.062 nan 4.420 nan 0.000 0.225 118 P C 0.401 177.672 177.300 -0.048 0.000 1.148 118 P CA 1.440 64.526 63.100 -0.023 0.000 0.779 118 P CB 0.018 31.707 31.700 -0.018 0.000 0.780 119 K N 0.206 120.578 120.400 -0.047 0.000 2.593 119 K HA 0.222 4.542 4.320 -0.000 0.000 0.208 119 K C 0.925 177.465 176.600 -0.100 0.000 1.051 119 K CA -0.466 55.777 56.287 -0.073 0.000 1.111 119 K CB -0.507 31.958 32.500 -0.059 0.000 0.849 119 K HN 0.343 nan 8.250 nan 0.000 0.479 120 M N -0.441 119.105 119.600 -0.090 0.000 2.252 120 M HA 0.196 4.676 4.480 -0.000 0.000 0.329 120 M C -0.092 176.110 176.300 -0.164 0.000 1.101 120 M CA 0.829 56.066 55.300 -0.106 0.000 1.117 120 M CB -0.012 32.532 32.600 -0.092 0.000 1.563 120 M HN -0.094 nan 8.290 nan 0.000 0.445 121 I N 4.125 124.571 120.570 -0.207 0.000 2.382 121 I HA 0.346 4.516 4.170 -0.000 0.000 0.285 121 I C -0.660 175.344 176.117 -0.188 0.000 1.007 121 I CA -0.664 60.501 61.300 -0.225 0.000 1.142 121 I CB 1.144 38.957 38.000 -0.311 0.000 1.289 121 I HN 0.737 nan 8.210 nan 0.000 0.453 122 L N 5.297 126.418 121.223 -0.171 0.000 2.439 122 L HA 0.132 4.472 4.340 -0.000 0.000 0.269 122 L C 1.649 178.435 176.870 -0.140 0.000 1.179 122 L CA 0.115 54.852 54.840 -0.172 0.000 0.828 122 L CB 0.721 42.648 42.059 -0.221 0.000 1.106 122 L HN 0.634 nan 8.230 nan 0.000 0.467 123 T N 0.561 115.053 114.554 -0.103 0.000 2.803 123 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 123 T C -0.268 174.460 174.700 0.047 0.000 1.052 123 T CA 1.579 63.680 62.100 0.000 0.000 1.136 123 T CB -0.295 68.647 68.868 0.124 0.000 0.864 123 T HN 0.556 nan 8.240 nan 0.000 0.467 124 Y N -2.762 117.523 120.300 -0.025 0.000 2.562 124 Y HA 0.654 5.204 4.550 -0.000 0.000 0.345 124 Y C 0.068 175.902 175.900 -0.111 0.000 1.045 124 Y CA -1.916 56.123 58.100 -0.101 0.000 1.028 124 Y CB 1.097 39.484 38.460 -0.121 0.000 1.297 124 Y HN -0.034 nan 8.280 nan 0.000 0.463 125 A N 0.460 123.317 122.820 0.063 0.000 2.905 125 A HA -0.062 4.258 4.320 -0.000 0.000 0.260 125 A C 0.130 177.668 177.584 -0.078 0.000 1.398 125 A CA 1.177 53.207 52.037 -0.012 0.000 0.840 125 A CB -2.043 17.022 19.000 0.108 0.000 1.059 125 A HN 1.489 nan 8.150 nan 0.000 0.647 126 S N -1.329 114.303 115.700 -0.114 0.000 2.740 126 S HA 0.857 5.327 4.470 -0.000 0.000 0.300 126 S C -0.556 173.980 174.600 -0.107 0.000 1.147 126 S CA -0.551 57.579 58.200 -0.116 0.000 0.871 126 S CB 0.732 63.852 63.200 -0.134 0.000 1.173 126 S HN 0.711 nan 8.310 nan 0.000 0.510 127 I N 2.933 123.446 120.570 -0.095 0.000 2.362 127 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 127 I C -0.391 175.686 176.117 -0.067 0.000 0.994 127 I CA -0.426 60.836 61.300 -0.063 0.000 1.158 127 I CB 0.962 38.926 38.000 -0.059 0.000 1.315 127 I HN 0.722 nan 8.210 nan 0.000 0.451 128 Y N 5.504 125.709 120.300 -0.158 0.000 2.260 128 Y HA 0.123 4.673 4.550 -0.000 0.000 0.339 128 Y C 2.007 177.807 175.900 -0.168 0.000 1.317 128 Y CA 0.179 58.147 58.100 -0.220 0.000 1.514 128 Y CB 0.630 39.014 38.460 -0.127 0.000 1.382 128 Y HN 0.460 nan 8.280 nan 0.000 0.581 129 H N 0.287 118.893 119.070 -0.774 0.000 2.489 129 H HA -0.109 4.447 4.556 -0.000 0.000 0.295 129 H C 0.973 176.228 175.328 -0.122 0.000 1.082 129 H CA 1.689 57.462 56.048 -0.458 0.000 1.295 129 H CB -0.286 29.118 29.762 -0.596 0.000 1.380 129 H HN 0.612 nan 8.280 nan 0.000 0.548 130 D N -1.382 119.124 120.400 0.178 0.000 2.328 130 D HA 0.107 4.747 4.640 -0.000 0.000 0.221 130 D C 1.625 178.012 176.300 0.145 0.000 1.072 130 D CA 0.548 54.667 54.000 0.199 0.000 0.850 130 D CB -0.106 40.876 40.800 0.303 0.000 0.922 130 D HN 0.325 nan 8.370 nan 0.000 0.516 131 G N 0.181 109.042 108.800 0.102 0.000 2.179 131 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 131 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 131 G C 0.498 175.443 174.900 0.075 0.000 0.977 131 G CA 0.671 45.809 45.100 0.064 0.000 0.641 131 G HN 0.812 nan 8.290 nan 0.000 0.533 132 T N -0.928 113.707 114.554 0.135 0.000 2.934 132 T HA 0.725 5.075 4.350 -0.000 0.000 0.283 132 T C 0.750 175.485 174.700 0.059 0.000 1.005 132 T CA -0.805 61.371 62.100 0.126 0.000 1.041 132 T CB 1.928 70.953 68.868 0.262 0.000 1.042 132 T HN 0.456 nan 8.240 nan 0.000 0.505 133 I N 2.549 123.096 120.570 -0.037 0.000 2.696 133 I HA 0.203 4.372 4.170 -0.000 0.000 0.284 133 I C 1.263 177.147 176.117 -0.388 0.000 1.129 133 I CA -0.452 60.713 61.300 -0.225 0.000 1.410 133 I CB 0.863 38.664 38.000 -0.332 0.000 1.399 133 I HN 0.863 nan 8.210 nan 0.000 0.579 134 T N 2.851 117.191 114.554 -0.356 0.000 2.845 134 T HA 0.456 4.806 4.350 -0.000 0.000 0.288 134 T C -0.793 173.647 174.700 -0.433 0.000 0.980 134 T CA -0.514 61.405 62.100 -0.302 0.000 1.071 134 T CB 0.547 69.336 68.868 -0.132 0.000 0.941 134 T HN 0.291 nan 8.240 nan 0.000 0.487 135 Y N 0.963 121.242 120.300 -0.035 0.000 2.393 135 Y HA 0.586 5.136 4.550 -0.000 0.000 0.341 135 Y C 1.212 177.082 175.900 -0.050 0.000 0.988 135 Y CA -1.113 56.906 58.100 -0.135 0.000 1.078 135 Y CB 1.894 40.117 38.460 -0.396 0.000 1.203 135 Y HN 1.061 nan 8.280 nan 0.000 0.453 136 G N 0.619 109.474 108.800 0.091 0.000 2.489 136 G HA2 0.275 4.235 3.960 -0.000 0.000 0.271 136 G HA3 0.275 4.235 3.960 -0.000 0.000 0.271 136 G C 1.090 176.050 174.900 0.101 0.000 1.427 136 G CA -0.215 44.943 45.100 0.097 0.000 1.057 136 G HN 0.868 nan 8.290 nan 0.000 0.532 137 G N -1.859 107.029 108.800 0.147 0.000 2.848 137 G HA2 0.003 3.963 3.960 -0.000 0.000 0.208 137 G HA3 0.003 3.963 3.960 -0.000 0.000 0.208 137 G C 0.266 175.356 174.900 0.317 0.000 1.152 137 G CA 0.010 45.247 45.100 0.228 0.000 0.789 137 G HN 0.349 nan 8.290 nan 0.000 0.531 138 Y N 2.440 122.748 120.300 0.014 0.000 2.971 138 Y HA 0.355 4.905 4.550 -0.000 0.000 0.384 138 Y C 0.947 176.870 175.900 0.038 0.000 1.166 138 Y CA -1.151 56.944 58.100 -0.008 0.000 1.973 138 Y CB -1.033 37.398 38.460 -0.048 0.000 2.082 138 Y HN 0.197 nan 8.280 nan 0.000 0.420 139 S N -1.662 114.163 115.700 0.209 0.000 2.671 139 S HA 0.275 4.745 4.470 -0.000 0.000 0.277 139 S C 0.858 175.534 174.600 0.126 0.000 1.165 139 S CA -0.802 57.516 58.200 0.197 0.000 0.822 139 S CB 1.305 64.703 63.200 0.330 0.000 1.150 139 S HN 0.357 nan 8.310 nan 0.000 0.479 140 N N 0.849 119.632 118.700 0.138 0.000 2.188 140 N HA -0.128 4.611 4.740 -0.000 0.000 0.184 140 N C 0.508 176.090 175.510 0.119 0.000 1.018 140 N CA 1.477 54.613 53.050 0.144 0.000 0.858 140 N CB -0.762 37.847 38.487 0.204 0.000 0.989 140 N HN 0.963 nan 8.380 nan 0.000 0.426 141 H N -2.137 116.895 119.070 -0.064 0.000 2.990 141 H HA 0.646 5.202 4.556 -0.000 0.000 0.343 141 H C -1.466 173.703 175.328 -0.265 0.000 1.270 141 H CA -1.003 54.939 56.048 -0.176 0.000 1.118 141 H CB 1.457 31.128 29.762 -0.152 0.000 1.861 141 H HN 0.051 nan 8.280 nan 0.000 0.544 142 M N 1.573 120.821 119.600 -0.586 0.000 2.531 142 M HA 0.541 5.021 4.480 -0.000 0.000 0.286 142 M C -2.096 173.917 176.300 -0.478 0.000 1.232 142 M CA -0.836 54.058 55.300 -0.676 0.000 0.877 142 M CB 2.299 34.310 32.600 -0.982 0.000 1.726 142 M HN 0.523 nan 8.290 nan 0.000 0.463 143 V N 2.997 122.775 119.914 -0.228 0.000 2.686 143 V HA 1.023 5.143 4.120 -0.000 0.000 0.306 143 V C -1.811 174.285 176.094 0.004 0.000 1.065 143 V CA 0.257 62.529 62.300 -0.047 0.000 0.894 143 V CB 1.565 33.374 31.823 -0.024 0.000 1.004 143 V HN 1.285 nan 8.190 nan 0.000 0.424 144 A N 5.115 128.017 122.820 0.135 0.000 2.594 144 A HA 0.598 4.918 4.320 -0.000 0.000 0.295 144 A C -0.664 177.066 177.584 0.243 0.000 1.071 144 A CA -0.749 51.395 52.037 0.179 0.000 0.685 144 A CB 1.527 20.687 19.000 0.266 0.000 1.285 144 A HN 0.911 nan 8.150 nan 0.000 0.405 145 N N 0.863 119.749 118.700 0.311 0.000 2.454 145 N HA -0.067 4.673 4.740 -0.000 0.000 0.254 145 N C 0.857 176.548 175.510 0.302 0.000 1.228 145 N CA 0.646 53.896 53.050 0.333 0.000 0.900 145 N CB 1.020 39.781 38.487 0.457 0.000 1.089 145 N HN 0.859 nan 8.380 nan 0.000 0.449 146 E N 2.828 123.145 120.200 0.195 0.000 2.171 146 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 146 E C 1.712 178.346 176.600 0.057 0.000 0.997 146 E CA 1.071 57.544 56.400 0.121 0.000 0.810 146 E CB 0.076 29.821 29.700 0.076 0.000 0.738 146 E HN 0.612 nan 8.360 nan 0.000 0.467 147 R N -0.773 119.737 120.500 0.017 0.000 2.193 147 R HA -0.149 4.191 4.340 -0.000 0.000 0.229 147 R C 0.848 176.868 176.300 -0.466 0.000 1.110 147 R CA 1.282 57.235 56.100 -0.245 0.000 0.988 147 R CB -0.021 30.054 30.300 -0.374 0.000 0.871 147 R HN 0.258 nan 8.270 nan 0.000 0.458 148 Y N -0.423 119.936 120.300 0.099 0.000 2.524 148 Y HA 0.281 4.831 4.550 -0.000 0.000 0.266 148 Y C -0.065 175.896 175.900 0.102 0.000 1.180 148 Y CA -0.610 57.553 58.100 0.104 0.000 1.244 148 Y CB 0.705 39.250 38.460 0.142 0.000 1.125 148 Y HN -0.082 nan 8.280 nan 0.000 0.524 149 I N 2.140 122.792 120.570 0.136 0.000 2.331 149 I HA 0.137 4.306 4.170 -0.000 0.000 0.292 149 I C -0.165 175.981 176.117 0.049 0.000 0.998 149 I CA -0.702 60.659 61.300 0.102 0.000 1.267 149 I CB 0.940 38.992 38.000 0.087 0.000 1.386 149 I HN -0.025 nan 8.210 nan 0.000 0.476 150 I N 6.878 127.483 120.570 0.059 0.000 2.353 150 I HA 0.285 4.455 4.170 -0.000 0.000 0.293 150 I C 0.650 176.823 176.117 0.093 0.000 0.992 150 I CA -0.617 60.723 61.300 0.067 0.000 1.268 150 I CB 0.936 39.002 38.000 0.110 0.000 1.387 150 I HN 0.373 nan 8.210 nan 0.000 0.478 151 R N 5.306 125.844 120.500 0.063 0.000 2.216 151 R HA 0.314 4.653 4.340 -0.000 0.000 0.332 151 R C -0.808 175.562 176.300 0.116 0.000 1.056 151 R CA -0.500 55.648 56.100 0.080 0.000 0.901 151 R CB 0.555 30.875 30.300 0.035 0.000 1.039 151 R HN 0.242 nan 8.270 nan 0.000 0.456 152 F N 4.446 124.374 119.950 -0.036 0.000 2.467 152 F HA 0.203 4.730 4.527 -0.000 0.000 0.362 152 F C -1.472 174.321 175.800 -0.012 0.000 1.090 152 F CA -1.936 56.052 58.000 -0.021 0.000 1.202 152 F CB 0.566 39.555 39.000 -0.019 0.000 1.113 152 F HN 0.341 nan 8.300 nan 0.000 0.541 153 P HA 0.045 nan 4.420 nan 0.000 0.269 153 P C 0.088 177.414 177.300 0.044 0.000 1.209 153 P CA -0.038 63.045 63.100 -0.029 0.000 0.776 153 P CB 0.710 32.347 31.700 -0.105 0.000 0.876 154 D N 0.613 121.033 120.400 0.033 0.000 2.144 154 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 154 D C 1.026 177.347 176.300 0.036 0.000 0.984 154 D CA 1.367 55.394 54.000 0.044 0.000 0.834 154 D CB -0.616 40.199 40.800 0.025 0.000 0.955 154 D HN 0.608 nan 8.370 nan 0.000 0.465 155 N N -0.528 118.177 118.700 0.009 0.000 2.362 155 N HA 0.004 4.744 4.740 -0.000 0.000 0.211 155 N C 0.180 175.689 175.510 -0.001 0.000 1.170 155 N CA -0.147 52.901 53.050 -0.002 0.000 0.828 155 N CB 0.160 38.630 38.487 -0.027 0.000 1.034 155 N HN 0.094 nan 8.380 nan 0.000 0.475 156 M N 1.865 121.484 119.600 0.030 0.000 2.253 156 M HA 0.432 4.912 4.480 -0.000 0.000 0.314 156 M C -2.678 173.701 176.300 0.130 0.000 1.019 156 M CA -2.283 53.042 55.300 0.041 0.000 0.932 156 M CB 2.014 34.590 32.600 -0.039 0.000 1.606 156 M HN -0.092 nan 8.290 nan 0.000 0.430 157 P HA 0.043 nan 4.420 nan 0.000 0.267 157 P C 0.294 177.672 177.300 0.131 0.000 1.205 157 P CA -0.031 63.111 63.100 0.071 0.000 0.765 157 P CB 0.743 32.448 31.700 0.009 0.000 0.828 158 L N 1.778 123.041 121.223 0.066 0.000 2.131 158 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 158 L C 2.103 178.869 176.870 -0.174 0.000 1.092 158 L CA 1.834 56.672 54.840 -0.004 0.000 0.759 158 L CB -0.723 41.375 42.059 0.065 0.000 0.903 158 L HN 0.425 nan 8.230 nan 0.000 0.435 159 D N -0.521 119.569 120.400 -0.517 0.000 2.144 159 D HA -0.108 4.532 4.640 -0.000 0.000 0.207 159 D C 2.116 178.302 176.300 -0.191 0.000 0.970 159 D CA 1.238 54.821 54.000 -0.695 0.000 0.853 159 D CB -0.947 39.230 40.800 -1.039 0.000 1.007 159 D HN 0.136 nan 8.370 nan 0.000 0.469 160 G N 0.114 108.853 108.800 -0.102 0.000 2.448 160 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.219 160 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.219 160 G C 1.606 176.545 174.900 0.066 0.000 1.127 160 G CA 0.805 45.906 45.100 0.001 0.000 0.766 160 G HN 0.503 nan 8.290 nan 0.000 0.552 161 G N 0.327 109.209 108.800 0.136 0.000 2.683 161 G HA2 0.278 4.238 3.960 -0.000 0.000 0.213 161 G HA3 0.278 4.238 3.960 -0.000 0.000 0.213 161 G C 1.858 176.965 174.900 0.344 0.000 1.142 161 G CA 1.137 46.367 45.100 0.217 0.000 0.793 161 G HN 0.519 nan 8.290 nan 0.000 0.534 162 A N 2.047 125.050 122.820 0.304 0.000 1.892 162 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 162 A C 0.590 178.333 177.584 0.265 0.000 1.188 162 A CA 1.894 54.108 52.037 0.294 0.000 0.631 162 A CB -1.210 17.914 19.000 0.207 0.000 0.822 162 A HN 0.348 nan 8.150 nan 0.000 0.447 163 P HA -0.099 nan 4.420 nan 0.000 0.221 163 P C 1.175 178.588 177.300 0.188 0.000 1.145 163 P CA 0.687 63.915 63.100 0.214 0.000 0.795 163 P CB -0.154 31.669 31.700 0.205 0.000 0.775 164 L N -1.584 119.741 121.223 0.170 0.000 2.265 164 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 164 L C 2.148 179.093 176.870 0.126 0.000 1.117 164 L CA 0.968 55.895 54.840 0.146 0.000 0.782 164 L CB -0.887 41.234 42.059 0.104 0.000 0.914 164 L HN 0.019 nan 8.230 nan 0.000 0.441 165 L N -1.368 119.951 121.223 0.160 0.000 2.265 165 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 165 L C 2.352 179.269 176.870 0.077 0.000 1.117 165 L CA 0.827 55.748 54.840 0.136 0.000 0.782 165 L CB -0.319 41.864 42.059 0.206 0.000 0.914 165 L HN 0.498 nan 8.230 nan 0.000 0.441 166 C N -1.825 117.529 119.300 0.090 0.000 2.726 166 C HA 0.357 4.817 4.460 -0.000 0.000 0.380 166 C C 2.934 177.971 174.990 0.078 0.000 1.691 166 C CA 0.455 59.487 59.018 0.023 0.000 2.388 166 C CB -0.352 27.376 27.740 -0.019 0.000 2.227 166 C HN 0.409 nan 8.230 nan 0.000 0.647 167 A N 1.103 124.009 122.820 0.143 0.000 1.892 167 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 167 A C 2.289 179.960 177.584 0.144 0.000 1.188 167 A CA 2.714 54.844 52.037 0.155 0.000 0.631 167 A CB -1.592 17.519 19.000 0.185 0.000 0.822 167 A HN 0.873 nan 8.150 nan 0.000 0.447 168 G N -0.176 108.721 108.800 0.161 0.000 2.453 168 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.215 168 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.215 168 G C 1.490 176.425 174.900 0.057 0.000 1.201 168 G CA 1.230 46.470 45.100 0.233 0.000 0.784 168 G HN 0.519 nan 8.290 nan 0.000 0.545 169 I N 1.211 121.779 120.570 -0.003 0.000 2.361 169 I HA -0.085 4.085 4.170 -0.000 0.000 0.251 169 I C 2.698 178.823 176.117 0.014 0.000 1.133 169 I CA 1.844 63.112 61.300 -0.053 0.000 1.413 169 I CB -0.623 37.339 38.000 -0.063 0.000 1.073 169 I HN 0.118 nan 8.210 nan 0.000 0.424 170 T N 0.143 114.716 114.554 0.033 0.000 2.788 170 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 170 T C 1.878 176.623 174.700 0.075 0.000 1.044 170 T CA 2.005 64.135 62.100 0.050 0.000 1.139 170 T CB -0.450 68.455 68.868 0.062 0.000 0.867 170 T HN 0.429 nan 8.240 nan 0.000 0.454 171 V N -1.464 118.500 119.914 0.083 0.000 2.992 171 V HA 0.167 4.287 4.120 -0.000 0.000 0.250 171 V C 2.008 178.136 176.094 0.056 0.000 1.090 171 V CA 0.402 62.758 62.300 0.093 0.000 1.101 171 V CB -1.054 30.849 31.823 0.133 0.000 0.743 171 V HN 0.403 nan 8.190 nan 0.000 0.468 172 Y N 1.849 122.019 120.300 -0.218 0.000 2.163 172 Y HA -0.111 4.439 4.550 -0.000 0.000 0.288 172 Y C 2.971 178.776 175.900 -0.158 0.000 1.136 172 Y CA 2.074 59.954 58.100 -0.366 0.000 1.147 172 Y CB -0.427 37.582 38.460 -0.752 0.000 0.987 172 Y HN 0.275 nan 8.280 nan 0.000 0.509 173 S N 0.539 116.311 115.700 0.120 0.000 2.359 173 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 173 S C -0.366 174.255 174.600 0.035 0.000 1.039 173 S CA 1.918 60.162 58.200 0.073 0.000 1.042 173 S CB -1.354 61.892 63.200 0.077 0.000 0.915 173 S HN 0.496 nan 8.310 nan 0.000 0.439 174 P HA -0.030 nan 4.420 nan 0.000 0.219 174 P C 1.572 179.004 177.300 0.220 0.000 1.150 174 P CA 0.876 64.160 63.100 0.307 0.000 0.814 174 P CB -0.222 31.690 31.700 0.354 0.000 0.787 175 L N -0.640 120.592 121.223 0.016 0.000 2.042 175 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 175 L C 2.700 179.391 176.870 -0.299 0.000 1.076 175 L CA 1.562 56.334 54.840 -0.115 0.000 0.749 175 L CB -0.715 41.265 42.059 -0.133 0.000 0.893 175 L HN -0.049 nan 8.230 nan 0.000 0.432 176 K N -0.731 119.435 120.400 -0.389 0.000 2.021 176 K HA -0.165 4.154 4.320 -0.000 0.000 0.205 176 K C 2.081 178.538 176.600 -0.239 0.000 1.047 176 K CA 1.312 57.343 56.287 -0.426 0.000 0.943 176 K CB -0.729 31.501 32.500 -0.449 0.000 0.725 176 K HN 0.171 nan 8.250 nan 0.000 0.439 177 Y N 0.900 121.026 120.300 -0.291 0.000 2.128 177 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 177 Y C 1.517 177.133 175.900 -0.473 0.000 1.154 177 Y CA 1.587 59.444 58.100 -0.405 0.000 1.149 177 Y CB -0.311 37.815 38.460 -0.556 0.000 0.976 177 Y HN -0.072 nan 8.280 nan 0.000 0.505 178 F N 0.269 120.169 119.950 -0.084 0.000 2.693 178 F HA 0.276 4.803 4.527 -0.000 0.000 0.303 178 F C 1.627 177.328 175.800 -0.165 0.000 1.143 178 F CA 0.416 58.332 58.000 -0.140 0.000 1.389 178 F CB -0.200 38.798 39.000 -0.003 0.000 1.060 178 F HN 0.150 nan 8.300 nan 0.000 0.535 179 G N 1.182 109.912 108.800 -0.116 0.000 2.273 179 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.280 179 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.280 179 G C 0.459 175.299 174.900 -0.101 0.000 1.047 179 G CA 0.212 45.231 45.100 -0.135 0.000 0.869 179 G HN 0.502 nan 8.290 nan 0.000 0.502 180 L N 0.171 121.330 121.223 -0.107 0.000 2.872 180 L HA 0.263 4.603 4.340 -0.000 0.000 0.245 180 L C 0.862 177.621 176.870 -0.184 0.000 1.211 180 L CA 0.338 55.128 54.840 -0.084 0.000 1.013 180 L CB 0.331 42.383 42.059 -0.012 0.000 1.326 180 L HN 0.335 nan 8.230 nan 0.000 0.525 181 D N -0.804 119.376 120.400 -0.366 0.000 2.738 181 D HA 0.123 4.763 4.640 -0.000 0.000 0.246 181 D C 0.025 176.105 176.300 -0.366 0.000 1.270 181 D CA -0.167 53.419 54.000 -0.690 0.000 0.833 181 D CB 0.195 40.158 40.800 -1.395 0.000 1.040 181 D HN 0.270 nan 8.370 nan 0.000 0.487 182 E N 0.478 120.591 120.200 -0.145 0.000 2.288 182 E HA 0.428 4.778 4.350 -0.000 0.000 0.268 182 E C -2.748 173.861 176.600 0.015 0.000 0.885 182 E CA -2.389 53.978 56.400 -0.054 0.000 0.767 182 E CB 2.094 31.756 29.700 -0.062 0.000 1.220 182 E HN -0.034 nan 8.360 nan 0.000 0.427 183 P HA 0.047 nan 4.420 nan 0.000 0.269 183 P C 0.589 177.906 177.300 0.027 0.000 1.209 183 P CA 0.747 63.876 63.100 0.048 0.000 0.776 183 P CB 0.545 32.276 31.700 0.052 0.000 0.876 184 G N 0.621 109.435 108.800 0.024 0.000 2.195 184 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.246 184 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.246 184 G C 0.106 175.023 174.900 0.028 0.000 0.984 184 G CA -0.225 44.885 45.100 0.016 0.000 0.633 184 G HN 0.484 nan 8.290 nan 0.000 0.525 185 K N 0.627 121.051 120.400 0.039 0.000 2.130 185 K HA 0.451 4.771 4.320 -0.000 0.000 0.268 185 K C -0.731 175.942 176.600 0.120 0.000 0.983 185 K CA -0.575 55.751 56.287 0.064 0.000 0.893 185 K CB 1.306 33.829 32.500 0.039 0.000 1.066 185 K HN 0.513 nan 8.250 nan 0.000 0.450 186 H N 3.482 122.566 119.070 0.024 0.000 2.541 186 H HA 0.305 4.861 4.556 -0.000 0.000 0.316 186 H C -0.578 174.767 175.328 0.028 0.000 1.043 186 H CA -0.726 55.340 56.048 0.030 0.000 1.232 186 H CB 0.618 30.396 29.762 0.027 0.000 1.406 186 H HN 0.259 nan 8.280 nan 0.000 0.469 187 I N 3.939 124.669 120.570 0.268 0.000 2.562 187 I HA 0.316 4.486 4.170 -0.000 0.000 0.301 187 I C 0.847 177.005 176.117 0.069 0.000 1.003 187 I CA -0.482 60.884 61.300 0.111 0.000 1.127 187 I CB 1.568 39.635 38.000 0.112 0.000 1.304 187 I HN 0.710 nan 8.210 nan 0.000 0.446 188 G N 5.604 114.400 108.800 -0.008 0.000 2.416 188 G HA2 0.690 4.649 3.960 -0.000 0.000 0.329 188 G HA3 0.690 4.649 3.960 -0.000 0.000 0.329 188 G C -0.891 174.009 174.900 0.000 0.000 1.173 188 G CA -0.297 44.788 45.100 -0.026 0.000 0.929 188 G HN 0.317 nan 8.290 nan 0.000 0.475 189 I N 2.204 122.781 120.570 0.012 0.000 2.410 189 I HA 0.253 4.423 4.170 -0.000 0.000 0.286 189 I C -0.208 175.907 176.117 -0.004 0.000 1.009 189 I CA -0.904 60.408 61.300 0.020 0.000 1.111 189 I CB 1.424 39.454 38.000 0.050 0.000 1.262 189 I HN 0.071 nan 8.210 nan 0.000 0.443 190 V N 4.448 124.350 119.914 -0.019 0.000 2.407 190 V HA 0.769 4.889 4.120 -0.000 0.000 0.278 190 V C 0.634 176.706 176.094 -0.038 0.000 1.037 190 V CA -0.477 61.796 62.300 -0.046 0.000 0.900 190 V CB 0.934 32.719 31.823 -0.063 0.000 0.983 190 V HN 1.050 nan 8.190 nan 0.000 0.459 191 G N 4.323 113.107 108.800 -0.026 0.000 3.110 191 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.506 191 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.506 191 G C -0.827 174.127 174.900 0.089 0.000 1.077 191 G CA -0.558 44.550 45.100 0.014 0.000 0.960 191 G HN 0.933 nan 8.290 nan 0.000 0.434 192 L N 3.427 124.744 121.223 0.157 0.000 2.423 192 L HA 0.630 4.970 4.340 -0.000 0.000 0.249 192 L C 1.121 178.184 176.870 0.322 0.000 1.276 192 L CA 1.054 56.032 54.840 0.229 0.000 1.199 192 L CB -0.214 42.046 42.059 0.335 0.000 1.407 192 L HN 0.788 nan 8.230 nan 0.000 0.410 193 G N 0.380 109.335 108.800 0.258 0.000 3.175 193 G HA2 0.427 4.387 3.960 -0.000 0.000 0.153 193 G HA3 0.427 4.387 3.960 -0.000 0.000 0.153 193 G C 0.772 175.866 174.900 0.323 0.000 1.216 193 G CA -0.026 45.255 45.100 0.301 0.000 0.943 193 G HN 0.391 nan 8.290 nan 0.000 0.611 194 G N -0.187 108.783 108.800 0.284 0.000 2.511 194 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.216 194 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.216 194 G C 1.733 176.845 174.900 0.353 0.000 1.218 194 G CA 1.212 46.516 45.100 0.339 0.000 0.788 194 G HN 0.290 nan 8.290 nan 0.000 0.560 195 L N 1.477 122.842 121.223 0.237 0.000 2.056 195 L HA 0.144 4.484 4.340 -0.000 0.000 0.207 195 L C 3.142 180.081 176.870 0.115 0.000 1.078 195 L CA 1.731 56.669 54.840 0.164 0.000 0.749 195 L CB -1.009 41.140 42.059 0.149 0.000 0.901 195 L HN 0.270 nan 8.230 nan 0.000 0.433 196 G N -0.774 108.104 108.800 0.130 0.000 2.446 196 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.217 196 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.217 196 G C 1.556 176.451 174.900 -0.009 0.000 1.168 196 G CA 1.150 46.298 45.100 0.079 0.000 0.771 196 G HN 0.618 nan 8.290 nan 0.000 0.551 197 H N 0.165 119.092 119.070 -0.239 0.000 2.423 197 H HA 0.059 4.615 4.556 -0.000 0.000 0.297 197 H C 2.336 177.320 175.328 -0.573 0.000 1.075 197 H CA 1.363 57.023 56.048 -0.646 0.000 1.342 197 H CB -0.769 28.333 29.762 -1.100 0.000 1.395 197 H HN 0.209 nan 8.280 nan 0.000 0.530 198 V N 1.663 121.095 119.914 -0.804 0.000 2.548 198 V HA -0.117 4.003 4.120 -0.000 0.000 0.249 198 V C 3.158 179.155 176.094 -0.162 0.000 1.055 198 V CA 1.285 63.234 62.300 -0.585 0.000 1.065 198 V CB -1.006 30.624 31.823 -0.321 0.000 0.681 198 V HN 0.656 nan 8.190 nan 0.000 0.462 199 A N -0.031 122.772 122.820 -0.028 0.000 1.902 199 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 199 A C 2.377 180.002 177.584 0.068 0.000 1.181 199 A CA 2.034 54.140 52.037 0.116 0.000 0.623 199 A CB -0.612 18.443 19.000 0.091 0.000 0.818 199 A HN 0.341 nan 8.150 nan 0.000 0.443 200 V N 0.251 120.134 119.914 -0.051 0.000 2.343 200 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 200 V C 2.434 178.495 176.094 -0.055 0.000 1.051 200 V CA 2.347 64.633 62.300 -0.024 0.000 1.036 200 V CB -0.703 31.099 31.823 -0.035 0.000 0.654 200 V HN 0.556 nan 8.190 nan 0.000 0.451 201 K N -0.568 119.708 120.400 -0.206 0.000 2.026 201 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 201 K C 2.117 178.578 176.600 -0.233 0.000 1.048 201 K CA 1.786 57.918 56.287 -0.259 0.000 0.929 201 K CB -0.379 31.851 32.500 -0.450 0.000 0.713 201 K HN 0.395 nan 8.250 nan 0.000 0.439 202 F N 1.131 121.010 119.950 -0.119 0.000 2.113 202 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 202 F C 2.629 178.284 175.800 -0.242 0.000 1.103 202 F CA 0.943 58.822 58.000 -0.202 0.000 1.248 202 F CB -0.344 38.613 39.000 -0.072 0.000 0.999 202 F HN 0.053 nan 8.300 nan 0.000 0.475 203 A N 0.085 123.034 122.820 0.216 0.000 1.883 203 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 203 A C 2.227 179.921 177.584 0.183 0.000 1.186 203 A CA 1.637 53.844 52.037 0.283 0.000 0.624 203 A CB -0.481 18.643 19.000 0.206 0.000 0.822 203 A HN 0.123 nan 8.150 nan 0.000 0.444 204 K N -0.202 120.247 120.400 0.081 0.000 2.097 204 K HA 0.020 4.340 4.320 -0.000 0.000 0.205 204 K C 2.191 178.805 176.600 0.023 0.000 1.050 204 K CA 1.256 57.577 56.287 0.056 0.000 0.938 204 K CB -0.842 31.679 32.500 0.034 0.000 0.718 204 K HN 0.470 nan 8.250 nan 0.000 0.442 205 A N 0.384 123.160 122.820 -0.074 0.000 1.972 205 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 205 A C 1.792 179.343 177.584 -0.055 0.000 1.169 205 A CA 1.066 52.996 52.037 -0.178 0.000 0.635 205 A CB -0.587 18.177 19.000 -0.392 0.000 0.810 205 A HN 0.170 nan 8.150 nan 0.000 0.446 206 F N -0.704 119.316 119.950 0.117 0.000 2.661 206 F HA 0.260 4.787 4.527 -0.000 0.000 0.298 206 F C 2.032 177.867 175.800 0.058 0.000 1.137 206 F CA 0.550 58.596 58.000 0.077 0.000 1.454 206 F CB -0.375 38.625 39.000 -0.001 0.000 1.103 206 F HN 0.391 nan 8.300 nan 0.000 0.577 207 G N -0.493 108.431 108.800 0.208 0.000 2.159 207 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.227 207 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.227 207 G C 0.416 175.382 174.900 0.108 0.000 0.986 207 G CA 0.175 45.355 45.100 0.134 0.000 0.651 207 G HN 0.282 nan 8.290 nan 0.000 0.523 208 S N -0.138 115.644 115.700 0.137 0.000 2.614 208 S HA 0.490 4.960 4.470 -0.000 0.000 0.265 208 S C 0.430 175.070 174.600 0.067 0.000 1.303 208 S CA -0.065 58.197 58.200 0.103 0.000 1.000 208 S CB 1.649 64.932 63.200 0.138 0.000 0.935 208 S HN 0.548 nan 8.310 nan 0.000 0.551 209 K N 1.319 121.731 120.400 0.020 0.000 2.201 209 K HA 0.469 4.789 4.320 -0.000 0.000 0.278 209 K C -1.473 175.179 176.600 0.086 0.000 1.027 209 K CA -0.404 55.832 56.287 -0.084 0.000 0.909 209 K CB 0.515 32.775 32.500 -0.400 0.000 1.062 209 K HN 0.350 nan 8.250 nan 0.000 0.465 210 V N 3.306 123.294 119.914 0.124 0.000 2.540 210 V HA 0.299 4.419 4.120 -0.000 0.000 0.302 210 V C -0.505 175.745 176.094 0.260 0.000 1.035 210 V CA -0.783 61.650 62.300 0.221 0.000 0.873 210 V CB 1.968 33.885 31.823 0.156 0.000 0.992 210 V HN 0.846 nan 8.190 nan 0.000 0.428 211 T N 4.083 118.783 114.554 0.243 0.000 2.779 211 T HA 0.526 4.876 4.350 -0.000 0.000 0.280 211 T C -0.355 174.388 174.700 0.072 0.000 0.987 211 T CA -0.302 61.893 62.100 0.157 0.000 0.966 211 T CB 1.539 70.428 68.868 0.035 0.000 0.933 211 T HN 0.344 nan 8.240 nan 0.000 0.442 212 V N 5.005 124.961 119.914 0.071 0.000 2.439 212 V HA 0.460 4.580 4.120 -0.000 0.000 0.282 212 V C -0.308 175.665 176.094 -0.203 0.000 1.039 212 V CA -0.682 61.626 62.300 0.014 0.000 0.913 212 V CB 1.173 33.111 31.823 0.190 0.000 0.983 212 V HN 0.731 nan 8.190 nan 0.000 0.460 213 I N 4.695 125.158 120.570 -0.177 0.000 2.354 213 I HA 0.528 4.698 4.170 -0.000 0.000 0.286 213 I C 0.128 176.115 176.117 -0.217 0.000 1.007 213 I CA 0.587 61.748 61.300 -0.231 0.000 1.167 213 I CB 1.689 39.610 38.000 -0.131 0.000 1.320 213 I HN 0.614 nan 8.210 nan 0.000 0.458 214 S N 2.529 118.032 115.700 -0.328 0.000 2.627 214 S HA 0.586 5.056 4.470 -0.000 0.000 0.283 214 S C 0.627 175.184 174.600 -0.073 0.000 1.127 214 S CA -0.058 58.052 58.200 -0.150 0.000 0.863 214 S CB 1.533 64.703 63.200 -0.049 0.000 1.121 214 S HN 0.691 nan 8.310 nan 0.000 0.479 215 T N -0.482 114.085 114.554 0.021 0.000 3.054 215 T HA 0.341 4.691 4.350 -0.000 0.000 0.255 215 T C -0.049 174.707 174.700 0.093 0.000 1.035 215 T CA -0.208 61.918 62.100 0.043 0.000 0.941 215 T CB -0.071 68.820 68.868 0.038 0.000 1.026 215 T HN 0.279 nan 8.240 nan 0.000 0.533 216 S N 3.876 119.672 115.700 0.159 0.000 2.516 216 S HA 0.365 4.835 4.470 -0.000 0.000 0.268 216 S C -1.844 172.933 174.600 0.295 0.000 1.251 216 S CA -1.113 57.200 58.200 0.188 0.000 1.153 216 S CB 1.760 65.061 63.200 0.168 0.000 1.009 216 S HN 0.227 nan 8.310 nan 0.000 0.479 217 P HA -0.131 nan 4.420 nan 0.000 0.221 217 P C 1.422 178.761 177.300 0.064 0.000 1.145 217 P CA 0.970 64.222 63.100 0.253 0.000 0.795 217 P CB -0.065 31.735 31.700 0.166 0.000 0.775 218 S N -0.242 115.486 115.700 0.046 0.000 2.507 218 S HA -0.057 4.413 4.470 -0.000 0.000 0.235 218 S C 1.688 176.246 174.600 -0.070 0.000 0.988 218 S CA 0.675 58.862 58.200 -0.022 0.000 0.944 218 S CB -0.810 62.386 63.200 -0.007 0.000 0.762 218 S HN 0.224 nan 8.310 nan 0.000 0.526 219 K N 0.942 121.317 120.400 -0.041 0.000 2.444 219 K HA 0.184 4.504 4.320 -0.000 0.000 0.193 219 K C 1.904 178.234 176.600 -0.451 0.000 1.024 219 K CA 0.036 56.294 56.287 -0.047 0.000 1.077 219 K CB 0.026 32.676 32.500 0.251 0.000 0.833 219 K HN 0.418 nan 8.250 nan 0.000 0.517 220 K N 1.664 121.516 120.400 -0.912 0.000 2.020 220 K HA -0.208 4.112 4.320 -0.000 0.000 0.212 220 K C 1.617 177.860 176.600 -0.595 0.000 1.050 220 K CA 1.520 56.994 56.287 -1.354 0.000 0.929 220 K CB 0.189 32.132 32.500 -0.928 0.000 0.714 220 K HN -0.019 nan 8.250 nan 0.000 0.443 221 E N 0.906 120.891 120.200 -0.357 0.000 2.058 221 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 221 E C 1.996 178.446 176.600 -0.251 0.000 0.997 221 E CA 1.545 57.805 56.400 -0.235 0.000 0.801 221 E CB -0.181 29.418 29.700 -0.168 0.000 0.746 221 E HN 0.462 nan 8.360 nan 0.000 0.450 222 E N 0.455 120.488 120.200 -0.279 0.000 2.110 222 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 222 E C 2.007 178.233 176.600 -0.623 0.000 0.988 222 E CA 0.943 57.083 56.400 -0.433 0.000 0.804 222 E CB -0.093 29.410 29.700 -0.329 0.000 0.745 222 E HN 0.218 nan 8.360 nan 0.000 0.458 223 A N 1.033 123.662 122.820 -0.319 0.000 1.877 223 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 223 A C 2.158 179.740 177.584 -0.004 0.000 1.186 223 A CA 1.180 53.203 52.037 -0.024 0.000 0.620 223 A CB -0.566 18.553 19.000 0.198 0.000 0.822 223 A HN 0.118 nan 8.150 nan 0.000 0.443 224 L N -1.135 120.047 121.223 -0.068 0.000 2.049 224 L HA -0.094 4.246 4.340 -0.000 0.000 0.203 224 L C 2.565 179.404 176.870 -0.051 0.000 1.074 224 L CA 1.120 55.948 54.840 -0.020 0.000 0.749 224 L CB -0.457 41.585 42.059 -0.028 0.000 0.907 224 L HN 0.196 nan 8.230 nan 0.000 0.439 225 K N 0.407 120.739 120.400 -0.113 0.000 2.044 225 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 225 K C 1.779 178.308 176.600 -0.119 0.000 1.049 225 K CA 1.269 57.494 56.287 -0.103 0.000 0.945 225 K CB -0.487 31.945 32.500 -0.113 0.000 0.724 225 K HN 0.294 nan 8.250 nan 0.000 0.440 226 N N 0.066 118.622 118.700 -0.240 0.000 2.278 226 N HA 0.055 4.795 4.740 -0.000 0.000 0.181 226 N C 1.638 177.118 175.510 -0.051 0.000 1.023 226 N CA 0.807 53.708 53.050 -0.248 0.000 0.862 226 N CB -0.177 38.004 38.487 -0.510 0.000 1.003 226 N HN 0.116 nan 8.380 nan 0.000 0.431 227 F N -0.541 119.398 119.950 -0.019 0.000 2.743 227 F HA 0.278 4.805 4.527 -0.000 0.000 0.297 227 F C 1.473 177.266 175.800 -0.012 0.000 1.131 227 F CA -0.060 57.924 58.000 -0.026 0.000 1.426 227 F CB 0.301 39.282 39.000 -0.032 0.000 1.116 227 F HN 0.102 nan 8.300 nan 0.000 0.583 228 G N 1.336 110.220 108.800 0.140 0.000 2.137 228 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.237 228 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.237 228 G C 0.232 175.195 174.900 0.105 0.000 1.002 228 G CA -0.145 45.011 45.100 0.092 0.000 0.702 228 G HN 0.583 nan 8.290 nan 0.000 0.515 229 A N -0.471 122.435 122.820 0.144 0.000 2.483 229 A HA 0.528 4.848 4.320 -0.000 0.000 0.238 229 A C 0.986 178.643 177.584 0.122 0.000 1.070 229 A CA 1.102 53.233 52.037 0.157 0.000 0.770 229 A CB 0.267 19.399 19.000 0.220 0.000 1.008 229 A HN 0.347 nan 8.150 nan 0.000 0.497 230 D N -0.352 120.118 120.400 0.116 0.000 2.346 230 D HA 0.208 4.848 4.640 -0.000 0.000 0.206 230 D C 0.291 176.662 176.300 0.117 0.000 1.001 230 D CA 1.371 55.421 54.000 0.083 0.000 0.871 230 D CB 0.374 41.186 40.800 0.020 0.000 0.943 230 D HN 0.402 nan 8.370 nan 0.000 0.518 231 S N -0.621 115.182 115.700 0.170 0.000 2.533 231 S HA 0.501 4.971 4.470 -0.000 0.000 0.271 231 S C -2.149 172.589 174.600 0.231 0.000 1.143 231 S CA -0.850 57.460 58.200 0.184 0.000 0.891 231 S CB 0.643 63.950 63.200 0.179 0.000 1.105 231 S HN 0.053 nan 8.310 nan 0.000 0.468 232 F N 5.138 125.127 119.950 0.066 0.000 2.499 232 F HA 0.699 5.226 4.527 -0.000 0.000 0.333 232 F C -1.489 174.341 175.800 0.051 0.000 1.138 232 F CA -0.632 57.404 58.000 0.061 0.000 0.945 232 F CB 0.967 40.000 39.000 0.054 0.000 1.181 232 F HN 0.520 nan 8.300 nan 0.000 0.435 233 L N 6.792 127.754 121.223 -0.435 0.000 2.341 233 L HA 0.581 4.921 4.340 -0.000 0.000 0.278 233 L C -0.868 175.749 176.870 -0.422 0.000 1.005 233 L CA -1.332 53.340 54.840 -0.281 0.000 0.818 233 L CB 1.926 43.890 42.059 -0.158 0.000 1.259 233 L HN 0.257 nan 8.230 nan 0.000 0.418 234 V N 1.814 121.615 119.914 -0.190 0.000 2.385 234 V HA 0.025 4.145 4.120 -0.000 0.000 0.269 234 V C 1.264 177.312 176.094 -0.077 0.000 1.043 234 V CA 0.156 62.387 62.300 -0.116 0.000 0.906 234 V CB 1.315 33.152 31.823 0.023 0.000 0.995 234 V HN 1.040 nan 8.190 nan 0.000 0.467 235 S N 5.479 121.130 115.700 -0.082 0.000 2.419 235 S HA -0.238 4.232 4.470 -0.000 0.000 0.235 235 S C 1.607 176.200 174.600 -0.011 0.000 1.019 235 S CA 1.408 59.581 58.200 -0.045 0.000 0.982 235 S CB -0.375 62.804 63.200 -0.034 0.000 0.789 235 S HN 0.886 nan 8.310 nan 0.000 0.490 236 R N 0.815 121.316 120.500 0.001 0.000 2.317 236 R HA 0.266 4.606 4.340 -0.000 0.000 0.208 236 R C -0.066 176.243 176.300 0.016 0.000 0.914 236 R CA 0.441 56.550 56.100 0.015 0.000 1.060 236 R CB -0.390 29.924 30.300 0.023 0.000 1.015 236 R HN 0.234 nan 8.270 nan 0.000 0.498 237 D N 2.069 122.476 120.400 0.012 0.000 2.468 237 D HA 0.000 4.640 4.640 -0.000 0.000 0.218 237 D C 0.669 176.976 176.300 0.012 0.000 1.155 237 D CA -0.152 53.858 54.000 0.017 0.000 0.924 237 D CB 1.114 41.928 40.800 0.022 0.000 1.029 237 D HN 0.236 nan 8.370 nan 0.000 0.515 238 Q N 2.468 122.276 119.800 0.014 0.000 2.152 238 Q HA -0.259 4.081 4.340 -0.000 0.000 0.206 238 Q C 1.389 177.397 176.000 0.013 0.000 0.985 238 Q CA 1.607 57.418 55.803 0.013 0.000 0.863 238 Q CB 0.248 28.996 28.738 0.016 0.000 0.904 238 Q HN 0.634 nan 8.270 nan 0.000 0.422 239 E N -0.216 119.993 120.200 0.016 0.000 2.072 239 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 239 E C 1.999 178.609 176.600 0.017 0.000 0.985 239 E CA 1.140 57.550 56.400 0.017 0.000 0.801 239 E CB 0.024 29.735 29.700 0.019 0.000 0.750 239 E HN 0.391 nan 8.360 nan 0.000 0.452 240 Q N -0.621 119.190 119.800 0.017 0.000 2.123 240 Q HA -0.141 4.199 4.340 -0.000 0.000 0.199 240 Q C 2.049 178.054 176.000 0.007 0.000 0.966 240 Q CA 1.138 56.951 55.803 0.018 0.000 0.845 240 Q CB 0.106 28.857 28.738 0.021 0.000 0.907 240 Q HN 0.317 nan 8.270 nan 0.000 0.439 241 M N 0.161 119.761 119.600 -0.000 0.000 2.132 241 M HA -0.188 4.292 4.480 -0.000 0.000 0.263 241 M C 2.118 178.418 176.300 -0.000 0.000 1.065 241 M CA 1.533 56.828 55.300 -0.009 0.000 1.122 241 M CB -1.002 31.592 32.600 -0.010 0.000 1.365 241 M HN 0.343 nan 8.290 nan 0.000 0.411 242 Q N 0.059 119.863 119.800 0.007 0.000 2.084 242 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 242 Q C 1.920 177.927 176.000 0.012 0.000 0.978 242 Q CA 1.904 57.713 55.803 0.011 0.000 0.844 242 Q CB -0.036 28.710 28.738 0.013 0.000 0.898 242 Q HN 0.504 nan 8.270 nan 0.000 0.426 243 A N 0.041 122.870 122.820 0.014 0.000 2.121 243 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 243 A C 1.816 179.412 177.584 0.019 0.000 1.154 243 A CA 1.303 53.351 52.037 0.018 0.000 0.679 243 A CB -0.330 18.684 19.000 0.023 0.000 0.795 243 A HN 0.455 nan 8.150 nan 0.000 0.458 244 A N -0.798 122.029 122.820 0.012 0.000 2.423 244 A HA 0.655 4.975 4.320 -0.000 0.000 0.246 244 A C 1.050 178.630 177.584 -0.006 0.000 1.278 244 A CA 0.430 52.470 52.037 0.005 0.000 0.903 244 A CB -0.797 18.198 19.000 -0.008 0.000 0.997 244 A HN 0.899 nan 8.150 nan 0.000 0.510 245 A N -0.347 122.475 122.820 0.004 0.000 2.540 245 A HA 0.427 4.747 4.320 -0.000 0.000 0.239 245 A C 1.524 179.112 177.584 0.007 0.000 1.061 245 A CA 0.589 52.630 52.037 0.006 0.000 0.758 245 A CB -0.651 18.357 19.000 0.012 0.000 0.991 245 A HN 1.962 nan 8.150 nan 0.000 0.502 246 G N 1.945 110.750 108.800 0.007 0.000 2.356 246 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.296 246 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.296 246 G C 0.643 175.548 174.900 0.008 0.000 1.022 246 G CA 1.417 46.524 45.100 0.012 0.000 0.961 246 G HN 2.085 nan 8.290 nan 0.000 0.510 247 T N -2.907 111.635 114.554 -0.020 0.000 3.001 247 T HA 0.534 4.884 4.350 -0.000 0.000 0.251 247 T C 0.862 175.510 174.700 -0.088 0.000 1.040 247 T CA 0.075 62.163 62.100 -0.019 0.000 0.985 247 T CB 0.432 69.287 68.868 -0.021 0.000 1.011 247 T HN 0.414 nan 8.240 nan 0.000 0.509 248 L N 1.768 122.918 121.223 -0.122 0.000 2.317 248 L HA 0.510 4.850 4.340 -0.000 0.000 0.281 248 L C 0.491 177.344 176.870 -0.030 0.000 1.024 248 L CA -0.915 53.843 54.840 -0.136 0.000 0.810 248 L CB 1.572 43.520 42.059 -0.186 0.000 1.240 248 L HN -0.038 nan 8.230 nan 0.000 0.427 249 D N 1.926 122.331 120.400 0.008 0.000 2.194 249 D HA 0.074 4.713 4.640 -0.000 0.000 0.204 249 D C 0.725 177.033 176.300 0.013 0.000 0.964 249 D CA 0.788 54.804 54.000 0.026 0.000 0.846 249 D CB 0.816 41.641 40.800 0.042 0.000 0.962 249 D HN 0.728 nan 8.370 nan 0.000 0.490 250 G N -0.150 108.647 108.800 -0.004 0.000 2.646 250 G HA2 0.576 4.536 3.960 -0.000 0.000 0.291 250 G HA3 0.576 4.536 3.960 -0.000 0.000 0.291 250 G C -1.631 173.247 174.900 -0.037 0.000 1.445 250 G CA -0.636 44.451 45.100 -0.022 0.000 0.814 250 G HN -0.006 nan 8.290 nan 0.000 0.495 251 I N 0.770 121.305 120.570 -0.059 0.000 2.619 251 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 251 I C -0.887 175.195 176.117 -0.058 0.000 1.100 251 I CA -0.942 60.322 61.300 -0.060 0.000 1.043 251 I CB 2.404 40.350 38.000 -0.089 0.000 1.239 251 I HN 0.160 nan 8.210 nan 0.000 0.420 252 I N 4.478 125.034 120.570 -0.024 0.000 2.328 252 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 252 I C -0.408 175.705 176.117 -0.005 0.000 1.012 252 I CA -0.186 61.110 61.300 -0.007 0.000 1.195 252 I CB 1.110 39.130 38.000 0.033 0.000 1.350 252 I HN 0.506 nan 8.210 nan 0.000 0.464 253 D N 5.052 125.446 120.400 -0.009 0.000 2.359 253 D HA 0.177 4.817 4.640 -0.000 0.000 0.230 253 D C 0.974 177.281 176.300 0.013 0.000 1.118 253 D CA -0.071 53.930 54.000 0.002 0.000 0.844 253 D CB 1.448 42.271 40.800 0.039 0.000 1.059 253 D HN 0.638 nan 8.370 nan 0.000 0.493 254 T N 0.079 114.631 114.554 -0.004 0.000 3.054 254 T HA 0.128 4.478 4.350 -0.000 0.000 0.255 254 T C 0.806 175.497 174.700 -0.016 0.000 1.035 254 T CA -0.278 61.835 62.100 0.022 0.000 0.941 254 T CB -0.105 68.797 68.868 0.056 0.000 1.026 254 T HN 0.084 nan 8.240 nan 0.000 0.533 255 V N 3.978 123.814 119.914 -0.130 0.000 2.584 255 V HA 0.069 4.189 4.120 -0.000 0.000 0.303 255 V C 1.593 177.639 176.094 -0.079 0.000 1.035 255 V CA 0.730 62.896 62.300 -0.223 0.000 1.172 255 V CB 0.435 31.822 31.823 -0.727 0.000 0.896 255 V HN 0.747 nan 8.190 nan 0.000 0.486 256 S N 2.536 118.197 115.700 -0.065 0.000 2.631 256 S HA 0.529 4.999 4.470 -0.000 0.000 0.217 256 S C 0.393 175.039 174.600 0.078 0.000 0.958 256 S CA 0.224 58.409 58.200 -0.026 0.000 0.920 256 S CB 0.118 63.063 63.200 -0.425 0.000 0.776 256 S HN 1.148 nan 8.310 nan 0.000 0.517 257 A N 0.469 123.337 122.820 0.081 0.000 2.569 257 A HA 0.729 5.049 4.320 -0.000 0.000 0.290 257 A C -0.510 177.209 177.584 0.224 0.000 1.136 257 A CA -0.778 51.342 52.037 0.139 0.000 0.710 257 A CB 0.837 19.903 19.000 0.110 0.000 1.303 257 A HN 0.225 nan 8.150 nan 0.000 0.413 258 V N 3.358 123.382 119.914 0.183 0.000 2.599 258 V HA 0.349 4.469 4.120 -0.000 0.000 0.300 258 V C 0.085 176.313 176.094 0.223 0.000 1.034 258 V CA 0.558 62.959 62.300 0.169 0.000 1.115 258 V CB -0.155 31.718 31.823 0.084 0.000 0.934 258 V HN 1.037 nan 8.190 nan 0.000 0.485 259 H N 3.340 122.419 119.070 0.015 0.000 3.037 259 H HA 0.534 5.090 4.556 -0.000 0.000 0.355 259 H C -3.188 172.137 175.328 -0.005 0.000 1.263 259 H CA -2.808 53.244 56.048 0.005 0.000 1.129 259 H CB 1.221 30.982 29.762 -0.002 0.000 1.861 259 H HN 0.342 nan 8.280 nan 0.000 0.546 260 P HA 0.127 nan 4.420 nan 0.000 0.267 260 P C 0.845 178.055 177.300 -0.149 0.000 1.209 260 P CA -0.137 62.919 63.100 -0.075 0.000 0.763 260 P CB 1.005 32.706 31.700 0.001 0.000 0.816 261 L N 2.518 123.641 121.223 -0.165 0.000 2.354 261 L HA -0.011 4.329 4.340 -0.000 0.000 0.212 261 L C 2.126 178.918 176.870 -0.129 0.000 1.091 261 L CA 0.136 54.827 54.840 -0.248 0.000 0.828 261 L CB -0.416 41.514 42.059 -0.215 0.000 0.973 261 L HN 0.454 nan 8.230 nan 0.000 0.461 262 L N 1.867 123.147 121.223 0.094 0.000 2.021 262 L HA -0.178 4.161 4.340 -0.000 0.000 0.215 262 L C -0.270 176.671 176.870 0.118 0.000 1.074 262 L CA 2.610 57.575 54.840 0.208 0.000 0.760 262 L CB -1.792 40.345 42.059 0.129 0.000 0.889 262 L HN 0.147 nan 8.230 nan 0.000 0.433 263 P HA -0.142 nan 4.420 nan 0.000 0.217 263 P C 2.169 179.452 177.300 -0.027 0.000 1.150 263 P CA 1.223 64.329 63.100 0.010 0.000 0.832 263 P CB 0.055 31.755 31.700 -0.001 0.000 0.787 264 L N -2.786 118.369 121.223 -0.113 0.000 2.056 264 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 264 L C 2.232 178.997 176.870 -0.175 0.000 1.078 264 L CA 1.304 56.028 54.840 -0.193 0.000 0.749 264 L CB -0.972 40.896 42.059 -0.318 0.000 0.901 264 L HN -0.077 nan 8.230 nan 0.000 0.433 265 F N 0.619 120.556 119.950 -0.020 0.000 2.216 265 F HA -0.084 4.443 4.527 -0.000 0.000 0.300 265 F C 2.510 178.298 175.800 -0.020 0.000 1.085 265 F CA 1.181 59.167 58.000 -0.023 0.000 1.326 265 F CB -1.297 37.692 39.000 -0.018 0.000 1.027 265 F HN 0.012 nan 8.300 nan 0.000 0.497 266 G N -0.106 108.785 108.800 0.151 0.000 2.432 266 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 266 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 266 G C 1.693 176.616 174.900 0.039 0.000 1.135 266 G CA 0.558 45.707 45.100 0.082 0.000 0.767 266 G HN 0.354 nan 8.290 nan 0.000 0.550 267 L N -0.030 121.200 121.223 0.011 0.000 2.313 267 L HA 0.235 4.575 4.340 -0.000 0.000 0.214 267 L C 0.994 177.849 176.870 -0.024 0.000 1.119 267 L CA -0.197 54.627 54.840 -0.025 0.000 0.809 267 L CB -0.261 41.760 42.059 -0.063 0.000 0.933 267 L HN 0.100 nan 8.230 nan 0.000 0.449 268 L N 0.517 121.747 121.223 0.012 0.000 2.397 268 L HA 0.126 4.466 4.340 -0.000 0.000 0.271 268 L C 0.524 177.415 176.870 0.036 0.000 1.148 268 L CA -0.068 54.786 54.840 0.024 0.000 0.825 268 L CB 0.626 42.728 42.059 0.071 0.000 1.117 268 L HN 0.050 nan 8.230 nan 0.000 0.456 269 K N 1.030 121.450 120.400 0.033 0.000 2.118 269 K HA 0.146 4.466 4.320 -0.000 0.000 0.240 269 K C 0.231 176.873 176.600 0.070 0.000 1.035 269 K CA -0.466 55.849 56.287 0.046 0.000 0.899 269 K CB 0.687 33.215 32.500 0.046 0.000 1.085 269 K HN 0.533 nan 8.250 nan 0.000 0.498 270 S N 0.767 116.520 115.700 0.088 0.000 2.552 270 S HA -0.081 4.389 4.470 -0.000 0.000 0.289 270 S C 0.243 174.989 174.600 0.243 0.000 1.304 270 S CA 0.343 58.629 58.200 0.143 0.000 1.063 270 S CB -0.217 63.099 63.200 0.193 0.000 0.848 270 S HN 0.797 nan 8.310 nan 0.000 0.499 271 H N 0.121 119.195 119.070 0.006 0.000 3.211 271 H HA -0.149 4.407 4.556 -0.000 0.000 0.240 271 H C 0.857 176.193 175.328 0.013 0.000 1.148 271 H CA 0.512 56.564 56.048 0.006 0.000 1.160 271 H CB -1.866 27.897 29.762 0.002 0.000 1.232 271 H HN 0.780 nan 8.280 nan 0.000 0.321 272 G N 1.003 109.864 108.800 0.101 0.000 2.636 272 G HA2 0.343 4.303 3.960 -0.000 0.000 0.246 272 G HA3 0.343 4.303 3.960 -0.000 0.000 0.246 272 G C -0.027 174.904 174.900 0.052 0.000 1.216 272 G CA -0.365 44.777 45.100 0.070 0.000 0.854 272 G HN 0.168 nan 8.290 nan 0.000 0.572 273 K N -0.012 120.397 120.400 0.016 0.000 2.345 273 K HA 0.400 4.720 4.320 -0.000 0.000 0.255 273 K C -1.274 175.279 176.600 -0.078 0.000 0.934 273 K CA -0.799 55.466 56.287 -0.037 0.000 0.801 273 K CB 2.400 34.845 32.500 -0.092 0.000 1.137 273 K HN 0.254 nan 8.250 nan 0.000 0.424 274 L N 4.678 125.857 121.223 -0.074 0.000 2.280 274 L HA 0.415 4.755 4.340 -0.000 0.000 0.287 274 L C -1.187 175.576 176.870 -0.178 0.000 1.023 274 L CA -0.547 54.219 54.840 -0.123 0.000 0.819 274 L CB 0.727 42.694 42.059 -0.153 0.000 1.212 274 L HN 0.504 nan 8.230 nan 0.000 0.420 275 I N 6.716 127.167 120.570 -0.200 0.000 2.330 275 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 275 I C -0.247 175.812 176.117 -0.097 0.000 1.001 275 I CA -0.516 60.646 61.300 -0.231 0.000 1.193 275 I CB 1.190 39.022 38.000 -0.280 0.000 1.345 275 I HN 0.528 nan 8.210 nan 0.000 0.461 276 L N 6.865 128.051 121.223 -0.062 0.000 2.265 276 L HA 0.350 4.689 4.340 -0.000 0.000 0.288 276 L C 1.066 177.951 176.870 0.024 0.000 1.058 276 L CA -0.323 54.516 54.840 -0.003 0.000 0.809 276 L CB 1.392 43.456 42.059 0.007 0.000 1.179 276 L HN 0.578 nan 8.230 nan 0.000 0.429 277 V N -0.612 119.328 119.914 0.044 0.000 3.562 277 V HA 0.357 4.477 4.120 -0.000 0.000 0.270 277 V C 0.901 177.039 176.094 0.074 0.000 1.418 277 V CA 0.181 62.518 62.300 0.061 0.000 1.033 277 V CB 0.175 32.041 31.823 0.073 0.000 0.820 277 V HN 0.673 nan 8.190 nan 0.000 0.441 278 G N 0.559 109.405 108.800 0.077 0.000 2.527 278 G HA2 0.510 4.470 3.960 -0.000 0.000 0.248 278 G HA3 0.510 4.470 3.960 -0.000 0.000 0.248 278 G C 0.111 175.072 174.900 0.103 0.000 1.231 278 G CA 0.171 45.329 45.100 0.098 0.000 0.838 278 G HN 1.151 nan 8.290 nan 0.000 0.570 279 A N 3.154 126.061 122.820 0.145 0.000 3.165 279 A HA 0.640 4.960 4.320 -0.000 0.000 0.331 279 A C -2.411 175.265 177.584 0.154 0.000 1.034 279 A CA -1.215 50.885 52.037 0.106 0.000 0.906 279 A CB 0.671 19.703 19.000 0.054 0.000 1.054 279 A HN 0.466 nan 8.150 nan 0.000 0.484 280 P HA 0.064 nan 4.420 nan 0.000 0.268 280 P C 0.904 178.297 177.300 0.155 0.000 1.205 280 P CA -0.100 63.088 63.100 0.146 0.000 0.771 280 P CB 0.945 32.733 31.700 0.146 0.000 0.858 281 E N 3.316 123.618 120.200 0.171 0.000 2.047 281 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 281 E C -0.098 176.566 176.600 0.107 0.000 0.987 281 E CA 1.313 57.826 56.400 0.188 0.000 0.799 281 E CB -0.395 29.393 29.700 0.147 0.000 0.752 281 E HN 0.484 nan 8.360 nan 0.000 0.449 282 K N 2.553 123.004 120.400 0.085 0.000 2.154 282 K HA 0.268 4.588 4.320 -0.000 0.000 0.264 282 K C -2.150 174.477 176.600 0.046 0.000 1.008 282 K CA -1.877 54.444 56.287 0.056 0.000 0.937 282 K CB 0.464 32.995 32.500 0.051 0.000 1.002 282 K HN 0.062 nan 8.250 nan 0.000 0.469 283 P HA 0.065 nan 4.420 nan 0.000 0.271 283 P C -0.676 176.627 177.300 0.005 0.000 1.218 283 P CA -0.029 63.080 63.100 0.016 0.000 0.780 283 P CB 0.636 32.341 31.700 0.009 0.000 0.901 284 L N 1.291 122.509 121.223 -0.010 0.000 2.416 284 L HA 0.318 4.658 4.340 -0.000 0.000 0.262 284 L C 1.097 177.952 176.870 -0.026 0.000 1.093 284 L CA -0.717 54.098 54.840 -0.042 0.000 0.801 284 L CB 0.362 42.370 42.059 -0.086 0.000 1.191 284 L HN 0.314 nan 8.230 nan 0.000 0.459 285 E N 1.953 122.134 120.200 -0.031 0.000 2.194 285 E HA 0.278 4.628 4.350 -0.000 0.000 0.284 285 E C -1.107 175.510 176.600 0.029 0.000 1.035 285 E CA -0.534 55.863 56.400 -0.005 0.000 0.836 285 E CB 1.710 31.408 29.700 -0.004 0.000 1.070 285 E HN 0.161 nan 8.360 nan 0.000 0.401 286 L N 6.305 127.544 121.223 0.027 0.000 2.318 286 L HA 0.399 4.739 4.340 -0.000 0.000 0.277 286 L C -2.567 174.294 176.870 -0.015 0.000 1.008 286 L CA -1.847 53.024 54.840 0.052 0.000 0.846 286 L CB 0.986 43.067 42.059 0.036 0.000 1.220 286 L HN 0.254 nan 8.230 nan 0.000 0.423 287 P HA 0.357 nan 4.420 nan 0.000 0.281 287 P C 0.440 177.653 177.300 -0.145 0.000 1.286 287 P CA -0.263 62.793 63.100 -0.074 0.000 0.772 287 P CB 1.601 33.293 31.700 -0.013 0.000 0.862 288 A N 3.129 125.843 122.820 -0.177 0.000 1.917 288 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 288 A C 1.849 179.386 177.584 -0.079 0.000 1.182 288 A CA 1.376 53.309 52.037 -0.173 0.000 0.633 288 A CB -1.515 17.353 19.000 -0.220 0.000 0.819 288 A HN 0.583 nan 8.150 nan 0.000 0.448 289 F N 0.287 120.157 119.950 -0.133 0.000 2.250 289 F HA -0.182 4.345 4.527 -0.000 0.000 0.301 289 F C 2.673 178.362 175.800 -0.184 0.000 1.077 289 F CA 0.749 58.672 58.000 -0.128 0.000 1.348 289 F CB -0.009 38.940 39.000 -0.086 0.000 1.040 289 F HN 0.194 nan 8.300 nan 0.000 0.509 290 S N 0.397 116.047 115.700 -0.083 0.000 2.423 290 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 290 S C 1.855 176.175 174.600 -0.466 0.000 1.014 290 S CA 0.791 58.800 58.200 -0.318 0.000 0.965 290 S CB -0.139 62.707 63.200 -0.591 0.000 0.785 290 S HN 0.311 nan 8.310 nan 0.000 0.495 291 L N 0.136 121.117 121.223 -0.404 0.000 2.221 291 L HA 0.182 4.522 4.340 -0.000 0.000 0.202 291 L C 2.026 178.793 176.870 -0.171 0.000 1.074 291 L CA 0.590 55.240 54.840 -0.317 0.000 0.795 291 L CB -0.427 41.470 42.059 -0.271 0.000 0.960 291 L HN 0.252 nan 8.230 nan 0.000 0.458 292 I N 0.784 121.299 120.570 -0.092 0.000 2.226 292 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 292 I C 1.545 177.618 176.117 -0.073 0.000 1.100 292 I CA 0.652 61.926 61.300 -0.043 0.000 1.374 292 I CB -0.249 37.791 38.000 0.067 0.000 1.057 292 I HN 0.126 nan 8.210 nan 0.000 0.413 293 A N 1.156 123.929 122.820 -0.079 0.000 2.906 293 A HA 0.458 4.778 4.320 -0.000 0.000 0.289 293 A C 1.055 178.580 177.584 -0.099 0.000 1.675 293 A CA 0.647 52.624 52.037 -0.101 0.000 1.372 293 A CB -1.073 17.855 19.000 -0.120 0.000 1.091 293 A HN 0.688 nan 8.150 nan 0.000 0.579 294 G N 1.108 109.839 108.800 -0.116 0.000 2.227 294 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.168 294 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.168 294 G C 0.400 175.105 174.900 -0.324 0.000 1.006 294 G CA 0.079 45.097 45.100 -0.137 0.000 0.684 294 G HN 1.475 nan 8.290 nan 0.000 0.489 295 R N 0.129 120.449 120.500 -0.301 0.000 3.251 295 R HA -0.190 4.150 4.340 -0.000 0.000 0.249 295 R C 0.252 176.367 176.300 -0.308 0.000 0.949 295 R CA 1.559 57.447 56.100 -0.353 0.000 0.645 295 R CB -1.506 28.465 30.300 -0.549 0.000 1.065 295 R HN 0.617 nan 8.270 nan 0.000 0.452 296 K N 0.713 121.002 120.400 -0.186 0.000 2.090 296 K HA 0.470 4.790 4.320 -0.000 0.000 0.250 296 K C 0.377 176.944 176.600 -0.054 0.000 1.004 296 K CA -0.428 55.806 56.287 -0.089 0.000 0.919 296 K CB 0.908 33.382 32.500 -0.044 0.000 1.045 296 K HN 0.177 nan 8.250 nan 0.000 0.471 297 I N 1.016 121.593 120.570 0.012 0.000 2.646 297 I HA 0.316 4.486 4.170 -0.000 0.000 0.299 297 I C -1.024 175.131 176.117 0.062 0.000 1.036 297 I CA -1.189 60.122 61.300 0.018 0.000 1.074 297 I CB 2.266 40.271 38.000 0.009 0.000 1.258 297 I HN 0.169 nan 8.210 nan 0.000 0.430 298 V N 4.250 124.195 119.914 0.052 0.000 2.483 298 V HA 0.796 4.916 4.120 -0.000 0.000 0.297 298 V C -0.202 175.879 176.094 -0.023 0.000 1.027 298 V CA -0.386 61.944 62.300 0.051 0.000 0.855 298 V CB 1.413 33.324 31.823 0.146 0.000 0.995 298 V HN 0.851 nan 8.190 nan 0.000 0.424 299 A N 3.366 126.117 122.820 -0.114 0.000 2.485 299 A HA 1.041 5.361 4.320 -0.000 0.000 0.292 299 A C -0.029 177.510 177.584 -0.074 0.000 1.147 299 A CA -0.235 51.744 52.037 -0.096 0.000 0.750 299 A CB 2.032 20.911 19.000 -0.202 0.000 1.331 299 A HN 1.128 nan 8.150 nan 0.000 0.419 300 G N -0.856 107.956 108.800 0.019 0.000 2.537 300 G HA2 0.610 4.570 3.960 -0.000 0.000 0.308 300 G HA3 0.610 4.570 3.960 -0.000 0.000 0.308 300 G C -0.895 174.081 174.900 0.126 0.000 1.237 300 G CA -0.090 45.035 45.100 0.041 0.000 0.968 300 G HN 1.256 nan 8.290 nan 0.000 0.481 301 S N -1.300 114.481 115.700 0.136 0.000 2.533 301 S HA 0.746 5.216 4.470 -0.000 0.000 0.271 301 S C -0.367 174.326 174.600 0.155 0.000 1.143 301 S CA -0.133 58.191 58.200 0.206 0.000 0.891 301 S CB 1.585 64.941 63.200 0.260 0.000 1.105 301 S HN 1.417 nan 8.310 nan 0.000 0.468 302 G N 3.560 112.471 108.800 0.185 0.000 2.609 302 G HA2 0.592 4.552 3.960 -0.000 0.000 0.308 302 G HA3 0.592 4.552 3.960 -0.000 0.000 0.308 302 G C 0.507 175.344 174.900 -0.104 0.000 1.369 302 G CA -0.366 44.746 45.100 0.020 0.000 0.958 302 G HN 1.472 nan 8.290 nan 0.000 0.499 303 I N 0.666 121.191 120.570 -0.075 0.000 4.908 303 I HA -0.231 3.938 4.170 -0.000 0.000 0.038 303 I C 0.642 176.695 176.117 -0.108 0.000 0.635 303 I CA 1.261 62.505 61.300 -0.093 0.000 0.222 303 I CB -1.004 36.913 38.000 -0.138 0.000 0.327 303 I HN 1.292 nan 8.210 nan 0.000 0.154 304 G N -0.683 108.025 108.800 -0.153 0.000 2.523 304 G HA2 0.593 4.553 3.960 -0.000 0.000 0.291 304 G HA3 0.593 4.553 3.960 -0.000 0.000 0.291 304 G C -0.533 174.282 174.900 -0.142 0.000 1.450 304 G CA -0.267 44.751 45.100 -0.136 0.000 0.790 304 G HN 1.280 nan 8.290 nan 0.000 0.496 305 G N -0.548 108.186 108.800 -0.111 0.000 2.634 305 G HA2 0.430 4.390 3.960 -0.000 0.000 0.255 305 G HA3 0.430 4.390 3.960 -0.000 0.000 0.255 305 G C 1.190 176.049 174.900 -0.067 0.000 1.205 305 G CA -0.438 44.613 45.100 -0.082 0.000 0.884 305 G HN 0.414 nan 8.290 nan 0.000 0.549 306 M N 0.066 119.616 119.600 -0.083 0.000 2.117 306 M HA -0.035 4.445 4.480 -0.000 0.000 0.262 306 M C 2.314 178.558 176.300 -0.093 0.000 1.065 306 M CA 1.283 56.517 55.300 -0.111 0.000 1.114 306 M CB -1.074 31.383 32.600 -0.238 0.000 1.361 306 M HN 0.769 nan 8.290 nan 0.000 0.408 307 K N 0.484 120.835 120.400 -0.083 0.000 2.009 307 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 307 K C 1.973 178.546 176.600 -0.045 0.000 1.049 307 K CA 1.849 58.100 56.287 -0.059 0.000 0.929 307 K CB -0.146 32.328 32.500 -0.043 0.000 0.714 307 K HN 0.349 nan 8.250 nan 0.000 0.440 308 E N -0.573 119.607 120.200 -0.034 0.000 2.204 308 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 308 E C 1.434 177.972 176.600 -0.103 0.000 0.989 308 E CA 1.393 57.780 56.400 -0.021 0.000 0.824 308 E CB 0.137 29.857 29.700 0.034 0.000 0.756 308 E HN 0.356 nan 8.360 nan 0.000 0.477 309 T N 0.570 115.066 114.554 -0.096 0.000 2.788 309 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 309 T C 1.750 176.371 174.700 -0.132 0.000 1.044 309 T CA 1.478 63.506 62.100 -0.120 0.000 1.139 309 T CB -0.183 68.647 68.868 -0.064 0.000 0.867 309 T HN 0.144 nan 8.240 nan 0.000 0.454 310 Q N 1.262 121.005 119.800 -0.095 0.000 2.119 310 Q HA -0.060 4.280 4.340 -0.000 0.000 0.201 310 Q C 2.036 177.982 176.000 -0.090 0.000 0.972 310 Q CA 1.574 57.328 55.803 -0.081 0.000 0.847 310 Q CB -0.191 28.514 28.738 -0.054 0.000 0.903 310 Q HN 0.590 nan 8.270 nan 0.000 0.433 311 E N -0.456 119.690 120.200 -0.089 0.000 2.106 311 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 311 E C 1.820 178.324 176.600 -0.159 0.000 0.984 311 E CA 1.105 57.472 56.400 -0.054 0.000 0.806 311 E CB -0.215 29.491 29.700 0.010 0.000 0.750 311 E HN 0.406 nan 8.360 nan 0.000 0.458 312 M N 1.071 120.398 119.600 -0.456 0.000 2.086 312 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 312 M C 2.234 178.397 176.300 -0.228 0.000 1.067 312 M CA 1.490 56.285 55.300 -0.840 0.000 1.116 312 M CB -0.367 31.620 32.600 -1.023 0.000 1.348 312 M HN 0.181 nan 8.290 nan 0.000 0.407 313 I N 0.418 120.887 120.570 -0.169 0.000 2.394 313 I HA -0.299 3.871 4.170 -0.000 0.000 0.251 313 I C 1.396 177.460 176.117 -0.088 0.000 1.136 313 I CA 1.486 62.706 61.300 -0.134 0.000 1.425 313 I CB -0.323 37.524 38.000 -0.255 0.000 1.079 313 I HN 0.260 nan 8.210 nan 0.000 0.425 314 D N 0.349 120.723 120.400 -0.044 0.000 2.144 314 D HA -0.212 4.428 4.640 -0.000 0.000 0.200 314 D C 1.849 178.201 176.300 0.087 0.000 0.978 314 D CA 1.169 55.169 54.000 -0.001 0.000 0.833 314 D CB -0.318 40.493 40.800 0.018 0.000 0.961 314 D HN 0.368 nan 8.370 nan 0.000 0.470 315 F N 1.701 121.673 119.950 0.038 0.000 2.146 315 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 315 F C 2.192 178.123 175.800 0.218 0.000 1.096 315 F CA 1.456 59.569 58.000 0.190 0.000 1.275 315 F CB -0.189 38.970 39.000 0.265 0.000 1.008 315 F HN -0.069 nan 8.300 nan 0.000 0.480 316 A N 0.538 123.514 122.820 0.260 0.000 1.883 316 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 316 A C 2.422 179.948 177.584 -0.097 0.000 1.186 316 A CA 1.965 54.031 52.037 0.048 0.000 0.624 316 A CB -1.619 17.418 19.000 0.061 0.000 0.822 316 A HN 0.514 nan 8.150 nan 0.000 0.444 317 A N -0.271 122.493 122.820 -0.093 0.000 1.902 317 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 317 A C 2.150 179.645 177.584 -0.149 0.000 1.181 317 A CA 2.019 53.985 52.037 -0.119 0.000 0.623 317 A CB -0.479 18.453 19.000 -0.113 0.000 0.818 317 A HN 0.565 nan 8.150 nan 0.000 0.443 318 K N -1.188 119.101 120.400 -0.184 0.000 2.147 318 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 318 K C 0.985 177.292 176.600 -0.489 0.000 1.049 318 K CA 1.470 57.572 56.287 -0.310 0.000 0.936 318 K CB -0.216 32.081 32.500 -0.339 0.000 0.722 318 K HN 0.684 nan 8.250 nan 0.000 0.446 319 H N 0.173 119.020 119.070 -0.373 0.000 2.520 319 H HA 0.143 4.699 4.556 -0.000 0.000 0.284 319 H C -0.460 174.715 175.328 -0.255 0.000 1.037 319 H CA 0.091 55.923 56.048 -0.359 0.000 1.168 319 H CB 0.044 29.471 29.762 -0.557 0.000 1.497 319 H HN 0.341 nan 8.280 nan 0.000 0.547 320 N N 1.029 119.646 118.700 -0.138 0.000 2.727 320 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 320 N C -0.776 174.659 175.510 -0.124 0.000 1.048 320 N CA 0.088 53.071 53.050 -0.111 0.000 0.714 320 N CB -1.081 37.353 38.487 -0.087 0.000 0.959 320 N HN 0.359 nan 8.380 nan 0.000 0.544 321 I N 0.702 121.169 120.570 -0.172 0.000 2.353 321 I HA 0.368 4.538 4.170 -0.000 0.000 0.293 321 I C 0.835 176.832 176.117 -0.200 0.000 0.992 321 I CA -0.274 60.875 61.300 -0.251 0.000 1.268 321 I CB 1.365 39.086 38.000 -0.466 0.000 1.387 321 I HN 0.145 nan 8.210 nan 0.000 0.478 322 T N 2.255 116.707 114.554 -0.169 0.000 2.816 322 T HA 0.767 5.117 4.350 -0.000 0.000 0.299 322 T C -0.581 174.068 174.700 -0.086 0.000 1.230 322 T CA -0.923 61.121 62.100 -0.093 0.000 1.007 322 T CB 1.664 70.513 68.868 -0.031 0.000 1.289 322 T HN 0.586 nan 8.240 nan 0.000 0.508 323 A N 0.627 123.449 122.820 0.003 0.000 2.302 323 A HA 0.583 4.903 4.320 -0.000 0.000 0.285 323 A C -0.230 177.502 177.584 0.247 0.000 1.105 323 A CA -0.665 51.452 52.037 0.133 0.000 0.816 323 A CB 0.031 19.147 19.000 0.194 0.000 1.067 323 A HN 0.845 nan 8.150 nan 0.000 0.489 324 D N 1.691 122.374 120.400 0.471 0.000 2.347 324 D HA 0.418 5.058 4.640 -0.000 0.000 0.235 324 D C -0.019 176.380 176.300 0.164 0.000 1.149 324 D CA 0.395 54.559 54.000 0.273 0.000 0.850 324 D CB 0.864 41.885 40.800 0.369 0.000 1.061 324 D HN 0.559 nan 8.370 nan 0.000 0.487 325 I N -1.383 119.247 120.570 0.100 0.000 3.023 325 I HA 0.571 4.740 4.170 -0.000 0.000 0.312 325 I C -0.414 175.712 176.117 0.015 0.000 1.056 325 I CA -0.941 60.389 61.300 0.050 0.000 1.033 325 I CB 2.512 40.549 38.000 0.063 0.000 1.233 325 I HN 0.027 nan 8.210 nan 0.000 0.462 326 E N 3.057 123.266 120.200 0.014 0.000 2.235 326 E HA 0.427 4.777 4.350 -0.000 0.000 0.252 326 E C -1.643 175.046 176.600 0.149 0.000 0.886 326 E CA -0.710 55.720 56.400 0.051 0.000 0.767 326 E CB 1.887 31.595 29.700 0.012 0.000 1.205 326 E HN 0.592 nan 8.360 nan 0.000 0.421 327 V N 6.630 126.597 119.914 0.088 0.000 2.555 327 V HA 0.241 4.361 4.120 -0.000 0.000 0.286 327 V C 0.572 176.701 176.094 0.058 0.000 1.044 327 V CA -0.031 62.324 62.300 0.092 0.000 1.026 327 V CB 0.209 32.074 31.823 0.070 0.000 0.981 327 V HN 0.586 nan 8.190 nan 0.000 0.480 328 I N 1.485 122.086 120.570 0.050 0.000 2.892 328 I HA 0.731 4.901 4.170 -0.000 0.000 0.306 328 I C -0.018 176.054 176.117 -0.076 0.000 1.078 328 I CA -0.567 60.704 61.300 -0.048 0.000 1.032 328 I CB 2.383 40.376 38.000 -0.012 0.000 1.229 328 I HN 0.396 nan 8.210 nan 0.000 0.435 329 S N 1.789 117.422 115.700 -0.112 0.000 2.601 329 S HA 0.200 4.670 4.470 -0.000 0.000 0.271 329 S C 1.122 175.597 174.600 -0.209 0.000 1.305 329 S CA -0.414 57.712 58.200 -0.123 0.000 1.022 329 S CB 1.517 64.661 63.200 -0.094 0.000 0.940 329 S HN 0.800 nan 8.310 nan 0.000 0.525 330 T N 2.195 116.559 114.554 -0.318 0.000 2.720 330 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 330 T C 1.404 175.582 174.700 -0.870 0.000 1.037 330 T CA 1.842 63.556 62.100 -0.642 0.000 1.144 330 T CB -0.552 67.895 68.868 -0.701 0.000 0.864 330 T HN 0.840 nan 8.240 nan 0.000 0.444 331 D N -0.120 119.993 120.400 -0.479 0.000 2.392 331 D HA -0.103 4.537 4.640 -0.000 0.000 0.228 331 D C 1.236 177.490 176.300 -0.077 0.000 1.003 331 D CA 0.317 54.173 54.000 -0.240 0.000 0.917 331 D CB -0.554 40.290 40.800 0.074 0.000 0.890 331 D HN 0.492 nan 8.370 nan 0.000 0.532 332 Y N 0.481 120.614 120.300 -0.279 0.000 2.457 332 Y HA 0.315 4.865 4.550 -0.000 0.000 0.263 332 Y C 1.778 177.514 175.900 -0.273 0.000 1.164 332 Y CA -0.268 57.705 58.100 -0.212 0.000 1.274 332 Y CB 0.002 38.338 38.460 -0.206 0.000 1.097 332 Y HN -0.108 nan 8.280 nan 0.000 0.523 333 L N 0.101 121.121 121.223 -0.339 0.000 2.021 333 L HA -0.343 3.997 4.340 -0.000 0.000 0.215 333 L C 1.960 178.655 176.870 -0.291 0.000 1.074 333 L CA 1.736 56.362 54.840 -0.355 0.000 0.760 333 L CB -0.432 41.423 42.059 -0.341 0.000 0.889 333 L HN 0.321 nan 8.230 nan 0.000 0.433 334 N N -1.021 117.574 118.700 -0.174 0.000 2.188 334 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 334 N C 1.750 177.105 175.510 -0.259 0.000 1.018 334 N CA 1.816 54.786 53.050 -0.134 0.000 0.858 334 N CB -0.306 38.181 38.487 -0.000 0.000 0.989 334 N HN 0.350 nan 8.380 nan 0.000 0.426 335 T N 1.055 115.333 114.554 -0.459 0.000 2.857 335 T HA 0.024 4.374 4.350 -0.000 0.000 0.266 335 T C 2.046 176.356 174.700 -0.649 0.000 1.048 335 T CA 1.083 62.830 62.100 -0.588 0.000 1.139 335 T CB -0.170 68.136 68.868 -0.937 0.000 0.874 335 T HN 0.297 nan 8.240 nan 0.000 0.455 336 A N 1.853 124.147 122.820 -0.877 0.000 1.902 336 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 336 A C 2.287 179.609 177.584 -0.437 0.000 1.181 336 A CA 1.234 52.743 52.037 -0.881 0.000 0.623 336 A CB -0.546 17.738 19.000 -1.194 0.000 0.818 336 A HN 0.284 nan 8.150 nan 0.000 0.443 337 M N -0.246 119.166 119.600 -0.313 0.000 2.159 337 M HA -0.098 4.382 4.480 -0.000 0.000 0.263 337 M C 1.862 178.088 176.300 -0.123 0.000 1.063 337 M CA 1.188 56.387 55.300 -0.168 0.000 1.110 337 M CB -1.240 31.281 32.600 -0.133 0.000 1.374 337 M HN 0.410 nan 8.290 nan 0.000 0.411 338 E N 0.007 120.129 120.200 -0.130 0.000 2.072 338 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 338 E C 2.152 178.733 176.600 -0.031 0.000 0.985 338 E CA 0.973 57.326 56.400 -0.079 0.000 0.801 338 E CB -0.319 29.330 29.700 -0.085 0.000 0.750 338 E HN 0.528 nan 8.360 nan 0.000 0.452 339 R N 0.298 120.796 120.500 -0.004 0.000 2.092 339 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 339 R C 2.439 178.825 176.300 0.142 0.000 1.119 339 R CA 0.669 56.833 56.100 0.107 0.000 0.970 339 R CB -0.356 30.094 30.300 0.249 0.000 0.864 339 R HN 0.065 nan 8.270 nan 0.000 0.440 340 L N 0.790 122.117 121.223 0.174 0.000 2.046 340 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 340 L C 2.183 179.045 176.870 -0.013 0.000 1.077 340 L CA 1.862 56.770 54.840 0.113 0.000 0.747 340 L CB -0.624 41.481 42.059 0.078 0.000 0.896 340 L HN 0.116 nan 8.230 nan 0.000 0.432 341 A N -0.914 121.870 122.820 -0.060 0.000 2.019 341 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 341 A C 2.116 179.719 177.584 0.031 0.000 1.164 341 A CA 1.677 53.687 52.037 -0.046 0.000 0.644 341 A CB -0.451 18.515 19.000 -0.057 0.000 0.805 341 A HN 0.508 nan 8.150 nan 0.000 0.449 342 K N -0.622 119.797 120.400 0.033 0.000 2.437 342 K HA 0.126 4.446 4.320 -0.000 0.000 0.198 342 K C 0.172 176.801 176.600 0.048 0.000 1.024 342 K CA 0.201 56.512 56.287 0.041 0.000 1.148 342 K CB -0.226 32.293 32.500 0.031 0.000 0.860 342 K HN 0.612 nan 8.250 nan 0.000 0.515 343 N N 1.704 120.440 118.700 0.061 0.000 2.738 343 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 343 N C -0.823 174.693 175.510 0.010 0.000 1.047 343 N CA 0.230 53.311 53.050 0.052 0.000 0.707 343 N CB -0.503 38.020 38.487 0.060 0.000 0.937 343 N HN 0.199 nan 8.380 nan 0.000 0.545 344 D N 0.692 121.098 120.400 0.009 0.000 2.892 344 D HA 0.302 4.942 4.640 -0.000 0.000 0.291 344 D C -0.923 175.326 176.300 -0.085 0.000 1.341 344 D CA -0.165 53.826 54.000 -0.015 0.000 0.844 344 D CB 0.767 41.591 40.800 0.040 0.000 1.093 344 D HN 0.134 nan 8.370 nan 0.000 0.480 345 V N 0.485 120.267 119.914 -0.221 0.000 2.841 345 V HA 0.610 4.730 4.120 -0.000 0.000 0.310 345 V C -1.432 174.346 176.094 -0.527 0.000 1.090 345 V CA -0.760 61.260 62.300 -0.468 0.000 0.930 345 V CB 2.049 33.338 31.823 -0.891 0.000 1.014 345 V HN 0.003 nan 8.190 nan 0.000 0.425 346 R N 5.862 126.014 120.500 -0.580 0.000 2.443 346 R HA 0.380 4.720 4.340 -0.000 0.000 0.287 346 R C -1.270 174.797 176.300 -0.389 0.000 1.425 346 R CA -0.045 55.524 56.100 -0.885 0.000 1.300 346 R CB 0.702 30.567 30.300 -0.726 0.000 1.129 346 R HN 0.893 nan 8.270 nan 0.000 0.577 347 Y N -0.664 119.457 120.300 -0.300 0.000 2.540 347 Y HA 0.336 4.886 4.550 -0.000 0.000 0.257 347 Y C 0.610 176.331 175.900 -0.297 0.000 1.090 347 Y CA -0.190 57.678 58.100 -0.387 0.000 1.242 347 Y CB 1.192 39.164 38.460 -0.813 0.000 1.325 347 Y HN -0.042 nan 8.280 nan 0.000 0.544 348 R N 0.222 120.651 120.500 -0.120 0.000 2.522 348 R HA 0.295 4.634 4.340 -0.000 0.000 0.283 348 R C -1.869 174.404 176.300 -0.044 0.000 1.074 348 R CA -0.762 55.330 56.100 -0.014 0.000 0.925 348 R CB 1.160 31.558 30.300 0.163 0.000 1.205 348 R HN -0.055 nan 8.270 nan 0.000 0.436 349 F N 1.852 121.852 119.950 0.084 0.000 2.399 349 F HA 0.384 4.911 4.527 -0.000 0.000 0.342 349 F C 0.587 176.429 175.800 0.071 0.000 1.106 349 F CA -0.247 57.791 58.000 0.063 0.000 1.196 349 F CB 1.220 40.250 39.000 0.051 0.000 1.163 349 F HN -0.012 nan 8.300 nan 0.000 0.547 350 V N 5.053 125.130 119.914 0.272 0.000 2.525 350 V HA 0.350 4.470 4.120 -0.000 0.000 0.299 350 V C -0.116 176.066 176.094 0.146 0.000 1.034 350 V CA -0.922 61.490 62.300 0.186 0.000 0.863 350 V CB 1.817 33.723 31.823 0.138 0.000 0.999 350 V HN 0.474 nan 8.190 nan 0.000 0.423 351 I N 3.490 124.102 120.570 0.070 0.000 2.416 351 I HA 0.204 4.374 4.170 -0.000 0.000 0.288 351 I C 0.338 176.500 176.117 0.075 0.000 1.051 351 I CA -0.005 61.275 61.300 -0.033 0.000 1.375 351 I CB 0.685 38.539 38.000 -0.243 0.000 1.407 351 I HN 0.563 nan 8.210 nan 0.000 0.516 352 D N 6.913 127.340 120.400 0.045 0.000 2.558 352 D HA 0.104 4.744 4.640 -0.000 0.000 0.221 352 D C 0.951 177.168 176.300 -0.138 0.000 1.143 352 D CA -0.109 53.896 54.000 0.008 0.000 1.010 352 D CB 0.760 41.598 40.800 0.063 0.000 1.068 352 D HN 0.292 nan 8.370 nan 0.000 0.511 353 V N 3.137 122.948 119.914 -0.173 0.000 2.295 353 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 353 V C 2.603 178.619 176.094 -0.130 0.000 1.049 353 V CA 2.065 64.284 62.300 -0.136 0.000 1.024 353 V CB -0.764 31.012 31.823 -0.078 0.000 0.648 353 V HN 0.619 nan 8.190 nan 0.000 0.447 354 G N -0.223 108.446 108.800 -0.218 0.000 2.450 354 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 354 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 354 G C 1.291 176.124 174.900 -0.111 0.000 1.130 354 G CA 1.322 46.324 45.100 -0.164 0.000 0.760 354 G HN 0.655 nan 8.290 nan 0.000 0.557 355 N N -1.282 117.346 118.700 -0.120 0.000 2.220 355 N HA 0.089 4.829 4.740 -0.000 0.000 0.195 355 N C 1.667 177.150 175.510 -0.044 0.000 1.123 355 N CA 0.860 53.871 53.050 -0.065 0.000 0.874 355 N CB 0.570 39.026 38.487 -0.052 0.000 0.995 355 N HN 0.389 nan 8.380 nan 0.000 0.498 356 T N -2.704 111.818 114.554 -0.054 0.000 2.993 356 T HA 0.125 4.475 4.350 -0.000 0.000 0.260 356 T C 1.368 176.058 174.700 -0.017 0.000 0.939 356 T CA -0.291 61.783 62.100 -0.042 0.000 0.886 356 T CB -0.066 68.757 68.868 -0.075 0.000 1.209 356 T HN -0.055 nan 8.240 nan 0.000 0.518 357 L N 2.738 123.960 121.223 -0.001 0.000 1.994 357 L HA 0.373 4.713 4.340 -0.000 0.000 0.208 357 L C 2.813 179.833 176.870 0.251 0.000 1.071 357 L CA 2.300 57.203 54.840 0.105 0.000 0.745 357 L CB -1.181 40.951 42.059 0.122 0.000 0.892 357 L HN 0.345 nan 8.230 nan 0.000 0.431 358 A N -0.310 122.596 122.820 0.144 0.000 1.986 358 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 358 A C 2.414 180.018 177.584 0.033 0.000 1.171 358 A CA 1.899 53.972 52.037 0.061 0.000 0.640 358 A CB -1.254 17.750 19.000 0.007 0.000 0.811 358 A HN 0.626 nan 8.150 nan 0.000 0.451 359 A N -0.433 122.423 122.820 0.060 0.000 2.070 359 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 359 A C 2.199 179.848 177.584 0.109 0.000 1.159 359 A CA 2.135 54.205 52.037 0.055 0.000 0.656 359 A CB -1.098 17.928 19.000 0.043 0.000 0.800 359 A HN 0.840 nan 8.150 nan 0.000 0.453 360 T N -2.846 111.842 114.554 0.223 0.000 3.129 360 T HA 0.176 4.526 4.350 -0.000 0.000 0.251 360 T C 0.636 175.522 174.700 0.310 0.000 1.117 360 T CA -0.057 62.264 62.100 0.370 0.000 1.034 360 T CB -0.253 69.044 68.868 0.715 0.000 0.968 360 T HN 0.326 nan 8.240 nan 0.000 0.526 361 K N 3.529 123.951 120.400 0.037 0.000 2.379 361 K HA 0.272 4.592 4.320 -0.000 0.000 0.284 361 K C -1.661 174.886 176.600 -0.089 0.000 1.044 361 K CA -1.359 54.773 56.287 -0.260 0.000 0.974 361 K CB 0.525 32.683 32.500 -0.570 0.000 0.962 361 K HN 0.375 nan 8.250 nan 0.000 0.474 362 P HA 0.000 nan 4.420 nan 0.000 0.216 362 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 362 P CB 0.000 31.701 31.700 0.001 0.000 0.726