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 3nid_1_C DATA FIRST_RESID 1 DATA SEQUENCE LNLDPVQLTF YAGPNGSQFG FSLDFHKDSH GRVAIVVGAP RTLGPSQEET DATA SEQUENCE GGVFLcPWRA EGGQcPSLLF DLRDETRNVG SQTLQTFKAR QGLGASVVSW DATA SEQUENCE SDVIVAcAPW QHWNVLEKTE EAEKTPVGSc FLAQPESGRR AEYSPcRGNT DATA SEQUENCE LSRIYVENDF SWDKRYcEAG FSSVVTQAGE LVLGAPGGYY FLGLLAQAPV DATA SEQUENCE ADIFSSYRPG ILLWHVSSQS LSFDSSNPEY FDGYWGYSVA VGEFDGDLNT DATA SEQUENCE TEYVVGAPTW SWTLGAVEIL DSYYQRLHRL RGEQMASYFG HSVAVTDVNG DATA SEQUENCE DGRHDLLVGA PLYMESRADR KLAEVGRVYL FLQPRGPHAL GAPSLLLTGT DATA SEQUENCE QLYGRFGSAI APLGDLDRDG YNDIAVAAPY GGPSGRGQVL VFLGQSEGLR DATA SEQUENCE SRPSQVLDSP FPTGSAFGFS LRGAVDIDDN GYPDLIVGAY GANQVAVYRA DATA SEQUENCE QPV 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.867 176.870 -0.005 0.000 1.165 1 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 1 L CB 0.000 42.071 42.059 0.019 0.000 0.961 2 N N 0.468 119.169 118.700 0.001 0.000 2.351 2 N HA 0.236 4.976 4.740 -0.000 0.000 0.254 2 N C -0.403 175.099 175.510 -0.013 0.000 1.241 2 N CA -0.190 52.849 53.050 -0.018 0.000 0.883 2 N CB 0.293 38.754 38.487 -0.044 0.000 1.202 2 N HN 0.322 nan 8.380 nan 0.000 0.512 3 L N 0.532 121.763 121.223 0.014 0.000 2.436 3 L HA 0.214 4.554 4.340 -0.000 0.000 0.265 3 L C 0.148 177.065 176.870 0.078 0.000 1.168 3 L CA -0.366 54.508 54.840 0.057 0.000 0.815 3 L CB 0.527 42.623 42.059 0.063 0.000 1.109 3 L HN -0.002 nan 8.230 nan 0.000 0.462 4 D N 3.180 123.651 120.400 0.119 0.000 2.359 4 D HA 0.224 4.864 4.640 -0.000 0.000 0.230 4 D C -1.892 174.507 176.300 0.164 0.000 1.118 4 D CA -1.838 52.220 54.000 0.097 0.000 0.844 4 D CB 1.291 42.122 40.800 0.053 0.000 1.059 4 D HN 0.163 nan 8.370 nan 0.000 0.493 5 P HA 0.081 nan 4.420 nan 0.000 0.266 5 P C 0.610 177.952 177.300 0.069 0.000 1.381 5 P CA -0.068 63.140 63.100 0.181 0.000 0.940 5 P CB 0.765 32.559 31.700 0.157 0.000 1.435 6 V N -0.108 119.827 119.914 0.034 0.000 2.521 6 V HA 0.061 4.181 4.120 -0.000 0.000 0.239 6 V C 1.211 177.298 176.094 -0.011 0.000 1.053 6 V CA 1.193 63.500 62.300 0.011 0.000 1.073 6 V CB -0.653 31.176 31.823 0.010 0.000 0.746 6 V HN 0.088 nan 8.190 nan 0.000 0.476 7 Q N 1.160 120.947 119.800 -0.022 0.000 2.636 7 Q HA 0.449 4.789 4.340 -0.000 0.000 0.233 7 Q C -0.887 175.048 176.000 -0.108 0.000 1.143 7 Q CA -0.123 55.655 55.803 -0.042 0.000 0.969 7 Q CB 0.816 29.545 28.738 -0.015 0.000 1.185 7 Q HN 0.473 nan 8.270 nan 0.000 0.546 8 L N 0.492 121.582 121.223 -0.221 0.000 2.468 8 L HA 0.463 4.803 4.340 -0.000 0.000 0.254 8 L C 0.436 177.027 176.870 -0.464 0.000 1.171 8 L CA -0.265 54.286 54.840 -0.482 0.000 0.809 8 L CB 0.954 42.489 42.059 -0.873 0.000 1.155 8 L HN 0.298 nan 8.230 nan 0.000 0.473 9 T N 0.691 114.936 114.554 -0.515 0.000 2.829 9 T HA 0.584 4.934 4.350 -0.000 0.000 0.280 9 T C -0.829 173.548 174.700 -0.538 0.000 0.999 9 T CA -0.273 61.596 62.100 -0.385 0.000 0.983 9 T CB 1.018 69.824 68.868 -0.104 0.000 0.968 9 T HN 0.138 nan 8.240 nan 0.000 0.446 10 F N 1.977 121.848 119.950 -0.131 0.000 2.507 10 F HA 0.569 5.096 4.527 -0.000 0.000 0.325 10 F C -0.590 175.105 175.800 -0.175 0.000 1.116 10 F CA -1.001 56.992 58.000 -0.012 0.000 0.930 10 F CB 1.438 40.460 39.000 0.037 0.000 1.146 10 F HN 0.495 nan 8.300 nan 0.000 0.447 11 Y N 1.613 122.100 120.300 0.312 0.000 2.409 11 Y HA 0.747 5.297 4.550 -0.000 0.000 0.339 11 Y C -0.060 175.849 175.900 0.016 0.000 1.033 11 Y CA -1.094 57.113 58.100 0.177 0.000 1.094 11 Y CB 2.043 40.678 38.460 0.292 0.000 1.210 11 Y HN 0.631 nan 8.280 nan 0.000 0.456 12 A N 1.412 124.112 122.820 -0.200 0.000 2.393 12 A HA 0.827 5.147 4.320 -0.000 0.000 0.306 12 A C -0.188 176.719 177.584 -1.128 0.000 1.050 12 A CA -0.224 51.498 52.037 -0.526 0.000 0.724 12 A CB 0.925 19.769 19.000 -0.259 0.000 1.248 12 A HN 0.872 nan 8.150 nan 0.000 0.424 13 G N 0.674 108.638 108.800 -1.393 0.000 2.705 13 G HA2 0.708 4.668 3.960 -0.000 0.000 0.299 13 G HA3 0.708 4.668 3.960 -0.000 0.000 0.299 13 G C -2.967 171.663 174.900 -0.450 0.000 1.315 13 G CA -1.796 42.601 45.100 -1.171 0.000 1.045 13 G HN 0.508 nan 8.290 nan 0.000 0.517 14 P HA 0.096 nan 4.420 nan 0.000 0.272 14 P C -0.183 177.094 177.300 -0.039 0.000 1.223 14 P CA -0.479 62.572 63.100 -0.082 0.000 0.784 14 P CB 0.473 32.191 31.700 0.029 0.000 0.923 15 N N 1.574 120.255 118.700 -0.031 0.000 2.412 15 N HA 0.079 4.819 4.740 -0.000 0.000 0.258 15 N C 1.485 177.006 175.510 0.019 0.000 1.236 15 N CA 1.835 54.879 53.050 -0.012 0.000 0.882 15 N CB 0.114 38.593 38.487 -0.015 0.000 1.066 15 N HN 0.766 nan 8.380 nan 0.000 0.465 16 G N 1.014 109.834 108.800 0.033 0.000 2.176 16 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.253 16 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.253 16 G C 0.964 175.908 174.900 0.073 0.000 0.979 16 G CA 0.712 45.840 45.100 0.048 0.000 0.641 16 G HN 0.670 nan 8.290 nan 0.000 0.530 17 S N -0.459 115.300 115.700 0.099 0.000 2.496 17 S HA 0.198 4.668 4.470 -0.000 0.000 0.224 17 S C 1.263 175.964 174.600 0.169 0.000 0.996 17 S CA 1.290 59.576 58.200 0.143 0.000 0.927 17 S CB -0.141 63.180 63.200 0.202 0.000 0.774 17 S HN 1.095 nan 8.310 nan 0.000 0.524 18 Q N -0.362 119.557 119.800 0.198 0.000 2.494 18 Q HA -0.192 4.148 4.340 -0.000 0.000 0.272 18 Q C -0.522 175.673 176.000 0.325 0.000 1.145 18 Q CA 0.465 56.437 55.803 0.281 0.000 0.943 18 Q CB -2.388 26.446 28.738 0.161 0.000 1.338 18 Q HN 0.726 nan 8.270 nan 0.000 0.492 19 F N 0.825 120.857 119.950 0.136 0.000 2.593 19 F HA 0.209 4.736 4.527 -0.000 0.000 0.393 19 F C 1.445 177.330 175.800 0.142 0.000 1.037 19 F CA 2.145 60.209 58.000 0.107 0.000 1.195 19 F CB 0.312 39.285 39.000 -0.044 0.000 1.034 19 F HN 0.297 nan 8.300 nan 0.000 0.552 20 G N 4.905 113.644 108.800 -0.101 0.000 2.179 20 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.220 20 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.220 20 G C 0.676 175.692 174.900 0.194 0.000 0.990 20 G CA 0.109 45.223 45.100 0.023 0.000 0.646 20 G HN 0.740 nan 8.290 nan 0.000 0.517 21 F N 2.617 122.619 119.950 0.087 0.000 2.134 21 F HA 0.221 4.748 4.527 -0.000 0.000 0.299 21 F C 1.589 177.469 175.800 0.133 0.000 1.097 21 F CA 2.225 60.278 58.000 0.088 0.000 1.264 21 F CB 0.141 39.073 39.000 -0.113 0.000 1.001 21 F HN 0.519 nan 8.300 nan 0.000 0.479 22 S N 0.016 115.850 115.700 0.224 0.000 2.599 22 S HA 0.756 5.226 4.470 -0.000 0.000 0.287 22 S C -1.177 173.413 174.600 -0.017 0.000 1.105 22 S CA -0.553 57.691 58.200 0.073 0.000 0.899 22 S CB 2.511 65.769 63.200 0.097 0.000 1.100 22 S HN 0.267 nan 8.310 nan 0.000 0.482 23 L N -1.420 119.769 121.223 -0.056 0.000 2.775 23 L HA 0.964 5.304 4.340 -0.000 0.000 0.263 23 L C -1.467 175.341 176.870 -0.104 0.000 1.017 23 L CA -0.576 54.200 54.840 -0.106 0.000 0.891 23 L CB 0.864 42.830 42.059 -0.155 0.000 1.482 23 L HN 0.783 nan 8.230 nan 0.000 0.410 24 D N -0.660 119.665 120.400 -0.125 0.000 2.599 24 D HA 0.601 5.241 4.640 -0.000 0.000 0.252 24 D C -1.546 174.671 176.300 -0.139 0.000 1.232 24 D CA -0.277 53.672 54.000 -0.085 0.000 0.819 24 D CB 1.727 42.554 40.800 0.046 0.000 1.401 24 D HN 0.381 nan 8.370 nan 0.000 0.429 25 F N 1.024 121.006 119.950 0.054 0.000 2.389 25 F HA 0.363 4.890 4.527 -0.000 0.000 0.337 25 F C 0.516 176.386 175.800 0.118 0.000 1.112 25 F CA -0.062 57.974 58.000 0.060 0.000 1.192 25 F CB 0.806 39.817 39.000 0.019 0.000 1.185 25 F HN 0.233 nan 8.300 nan 0.000 0.552 26 H N 2.244 121.432 119.070 0.196 0.000 2.744 26 H HA 0.385 4.941 4.556 -0.000 0.000 0.339 26 H C -1.216 174.170 175.328 0.097 0.000 1.004 26 H CA -0.902 55.217 56.048 0.118 0.000 1.257 26 H CB 0.945 30.759 29.762 0.087 0.000 1.552 26 H HN 0.491 nan 8.280 nan 0.000 0.522 27 K N 4.020 124.170 120.400 -0.415 0.000 2.201 27 K HA 0.163 4.483 4.320 -0.000 0.000 0.278 27 K C -0.330 175.904 176.600 -0.611 0.000 1.027 27 K CA -0.852 55.219 56.287 -0.360 0.000 0.909 27 K CB 0.916 33.279 32.500 -0.228 0.000 1.062 27 K HN 0.766 nan 8.250 nan 0.000 0.465 28 D N 0.625 120.844 120.400 -0.302 0.000 2.414 28 D HA -0.063 4.577 4.640 -0.000 0.000 0.259 28 D C 0.889 177.104 176.300 -0.141 0.000 1.269 28 D CA -0.436 53.475 54.000 -0.149 0.000 1.028 28 D CB 0.366 41.205 40.800 0.065 0.000 1.093 28 D HN 0.358 nan 8.370 nan 0.000 0.545 29 S N -1.806 113.813 115.700 -0.135 0.000 2.507 29 S HA -0.156 4.314 4.470 -0.000 0.000 0.235 29 S C 0.959 175.368 174.600 -0.318 0.000 0.988 29 S CA 0.613 58.667 58.200 -0.243 0.000 0.944 29 S CB -0.837 62.192 63.200 -0.285 0.000 0.762 29 S HN 0.565 nan 8.310 nan 0.000 0.526 30 H N 0.708 119.746 119.070 -0.054 0.000 2.551 30 H HA 0.437 4.993 4.556 -0.000 0.000 0.271 30 H C 1.684 176.983 175.328 -0.047 0.000 0.984 30 H CA 0.144 56.168 56.048 -0.040 0.000 1.164 30 H CB 0.084 29.836 29.762 -0.017 0.000 1.437 30 H HN 0.504 nan 8.280 nan 0.000 0.550 31 G N 1.179 109.981 108.800 0.003 0.000 2.162 31 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.260 31 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.260 31 G C 0.447 175.342 174.900 -0.008 0.000 0.976 31 G CA 0.068 45.150 45.100 -0.031 0.000 0.655 31 G HN 0.466 nan 8.290 nan 0.000 0.533 32 R N 0.440 120.961 120.500 0.035 0.000 2.267 32 R HA 0.466 4.806 4.340 -0.000 0.000 0.319 32 R C 0.342 176.672 176.300 0.050 0.000 1.067 32 R CA -0.385 55.749 56.100 0.057 0.000 0.936 32 R CB 0.560 30.914 30.300 0.090 0.000 1.006 32 R HN 0.061 nan 8.270 nan 0.000 0.452 33 V N 4.616 124.563 119.914 0.055 0.000 2.488 33 V HA 0.437 4.557 4.120 -0.000 0.000 0.277 33 V C 0.466 176.668 176.094 0.180 0.000 1.046 33 V CA -0.056 62.292 62.300 0.081 0.000 0.986 33 V CB 0.951 32.792 31.823 0.031 0.000 0.989 33 V HN 0.965 nan 8.190 nan 0.000 0.475 34 A N 5.719 128.666 122.820 0.211 0.000 2.389 34 A HA 0.924 5.244 4.320 -0.000 0.000 0.293 34 A C -0.818 176.879 177.584 0.189 0.000 1.186 34 A CA -0.795 51.379 52.037 0.229 0.000 0.828 34 A CB 1.276 20.410 19.000 0.224 0.000 1.369 34 A HN 0.686 nan 8.150 nan 0.000 0.446 35 I N 0.712 121.322 120.570 0.067 0.000 2.389 35 I HA 0.384 4.554 4.170 -0.000 0.000 0.288 35 I C -0.457 175.626 176.117 -0.057 0.000 0.999 35 I CA -0.802 60.457 61.300 -0.069 0.000 1.129 35 I CB 1.715 39.585 38.000 -0.217 0.000 1.288 35 I HN 0.369 nan 8.210 nan 0.000 0.444 36 V N 8.385 128.274 119.914 -0.042 0.000 2.465 36 V HA 0.509 4.629 4.120 -0.000 0.000 0.279 36 V C -0.453 175.585 176.094 -0.094 0.000 1.045 36 V CA -0.059 62.218 62.300 -0.039 0.000 0.938 36 V CB 1.657 33.467 31.823 -0.022 0.000 0.986 36 V HN 0.463 nan 8.190 nan 0.000 0.467 37 V N 6.342 126.200 119.914 -0.094 0.000 2.577 37 V HA 0.655 4.775 4.120 -0.000 0.000 0.303 37 V C 0.621 176.646 176.094 -0.115 0.000 1.042 37 V CA -0.151 62.007 62.300 -0.237 0.000 0.872 37 V CB 1.549 32.969 31.823 -0.671 0.000 0.998 37 V HN 1.043 nan 8.190 nan 0.000 0.423 38 G N 2.771 111.519 108.800 -0.086 0.000 2.395 38 G HA2 0.600 4.560 3.960 -0.000 0.000 0.283 38 G HA3 0.600 4.560 3.960 -0.000 0.000 0.283 38 G C -0.112 174.815 174.900 0.045 0.000 1.178 38 G CA 0.031 45.133 45.100 0.004 0.000 0.837 38 G HN 1.237 nan 8.290 nan 0.000 0.518 39 A N 4.080 126.977 122.820 0.128 0.000 3.082 39 A HA 0.639 4.959 4.320 -0.000 0.000 0.328 39 A C -1.589 176.050 177.584 0.093 0.000 1.089 39 A CA -1.082 51.078 52.037 0.206 0.000 0.802 39 A CB 1.488 20.791 19.000 0.504 0.000 1.138 39 A HN 0.437 nan 8.150 nan 0.000 0.474 40 P HA -0.084 nan 4.420 nan 0.000 0.239 40 P C 0.687 177.951 177.300 -0.060 0.000 1.184 40 P CA 0.846 63.876 63.100 -0.117 0.000 0.760 40 P CB 0.167 31.661 31.700 -0.343 0.000 0.884 41 R N -1.247 119.243 120.500 -0.017 0.000 2.508 41 R HA 0.180 4.520 4.340 -0.000 0.000 0.300 41 R C 0.199 176.530 176.300 0.052 0.000 0.970 41 R CA -0.035 56.068 56.100 0.005 0.000 1.102 41 R CB 0.093 30.387 30.300 -0.009 0.000 1.246 41 R HN 0.058 nan 8.270 nan 0.000 0.539 42 T N 2.543 117.153 114.554 0.093 0.000 2.905 42 T HA 0.023 4.373 4.350 -0.000 0.000 0.299 42 T C 0.692 175.436 174.700 0.073 0.000 1.024 42 T CA 0.384 62.560 62.100 0.127 0.000 1.151 42 T CB 0.628 69.609 68.868 0.187 0.000 0.987 42 T HN 0.102 nan 8.240 nan 0.000 0.535 43 L N 2.787 124.052 121.223 0.071 0.000 2.456 43 L HA 0.332 4.671 4.340 -0.000 0.000 0.272 43 L C 1.409 178.303 176.870 0.039 0.000 1.189 43 L CA -0.321 54.547 54.840 0.047 0.000 0.846 43 L CB 0.069 42.154 42.059 0.044 0.000 1.111 43 L HN 0.774 nan 8.230 nan 0.000 0.475 44 G N 2.171 110.988 108.800 0.028 0.000 2.532 44 G HA2 0.355 4.315 3.960 -0.000 0.000 0.291 44 G HA3 0.355 4.315 3.960 -0.000 0.000 0.291 44 G C -1.645 173.269 174.900 0.024 0.000 1.349 44 G CA -0.653 44.460 45.100 0.022 0.000 1.038 44 G HN 0.541 nan 8.290 nan 0.000 0.518 45 P HA -0.039 nan 4.420 nan 0.000 0.222 45 P C 1.498 178.813 177.300 0.024 0.000 1.153 45 P CA 1.358 64.471 63.100 0.022 0.000 0.798 45 P CB 0.196 31.908 31.700 0.021 0.000 0.796 46 S N -1.436 114.280 115.700 0.027 0.000 2.631 46 S HA 0.070 4.540 4.470 -0.000 0.000 0.217 46 S C 0.821 175.436 174.600 0.025 0.000 0.958 46 S CA -0.228 57.989 58.200 0.027 0.000 0.920 46 S CB -0.852 62.368 63.200 0.034 0.000 0.776 46 S HN 0.097 nan 8.310 nan 0.000 0.517 47 Q N 0.130 119.944 119.800 0.024 0.000 2.494 47 Q HA -0.155 4.185 4.340 -0.000 0.000 0.266 47 Q C -0.680 175.332 176.000 0.020 0.000 1.053 47 Q CA 1.100 56.916 55.803 0.021 0.000 1.029 47 Q CB -1.367 27.382 28.738 0.018 0.000 1.423 47 Q HN 0.690 nan 8.270 nan 0.000 0.516 48 E N 0.525 120.739 120.200 0.024 0.000 2.212 48 E HA 0.252 4.602 4.350 -0.000 0.000 0.270 48 E C -0.347 176.267 176.600 0.024 0.000 0.956 48 E CA -0.640 55.773 56.400 0.022 0.000 0.825 48 E CB 0.972 30.689 29.700 0.028 0.000 1.167 48 E HN 0.172 nan 8.360 nan 0.000 0.400 49 E N 0.648 120.859 120.200 0.018 0.000 2.366 49 E HA 0.004 4.354 4.350 -0.000 0.000 0.266 49 E C 0.599 177.216 176.600 0.029 0.000 1.015 49 E CA 0.431 56.843 56.400 0.019 0.000 0.906 49 E CB 0.533 30.236 29.700 0.005 0.000 0.979 49 E HN 0.549 nan 8.360 nan 0.000 0.443 50 T N -0.165 114.405 114.554 0.027 0.000 2.969 50 T HA 0.371 4.721 4.350 -0.000 0.000 0.258 50 T C 0.784 175.483 174.700 -0.001 0.000 0.962 50 T CA 0.064 62.180 62.100 0.026 0.000 0.903 50 T CB 0.618 69.495 68.868 0.015 0.000 1.177 50 T HN 0.742 nan 8.240 nan 0.000 0.511 51 G N -0.392 108.407 108.800 -0.002 0.000 2.746 51 G HA2 0.423 4.383 3.960 -0.000 0.000 0.685 51 G HA3 0.423 4.383 3.960 -0.000 0.000 0.685 51 G C -0.169 174.701 174.900 -0.052 0.000 1.350 51 G CA -0.486 44.601 45.100 -0.022 0.000 0.837 51 G HN 1.581 nan 8.290 nan 0.000 0.564 52 G N -2.165 106.604 108.800 -0.052 0.000 2.523 52 G HA2 0.797 4.757 3.960 -0.000 0.000 0.291 52 G HA3 0.797 4.757 3.960 -0.000 0.000 0.291 52 G C -1.432 173.383 174.900 -0.142 0.000 1.450 52 G CA 0.414 45.437 45.100 -0.128 0.000 0.790 52 G HN 1.753 nan 8.290 nan 0.000 0.496 53 V N -0.138 119.606 119.914 -0.283 0.000 2.789 53 V HA 0.772 4.892 4.120 -0.000 0.000 0.311 53 V C -1.200 174.621 176.094 -0.455 0.000 1.073 53 V CA -0.668 61.530 62.300 -0.170 0.000 0.921 53 V CB 1.733 33.602 31.823 0.077 0.000 1.009 53 V HN 0.630 nan 8.190 nan 0.000 0.426 54 F N 3.460 123.440 119.950 0.049 0.000 2.551 54 F HA 0.710 5.237 4.527 -0.000 0.000 0.316 54 F C -0.469 175.344 175.800 0.022 0.000 1.089 54 F CA -0.803 57.248 58.000 0.085 0.000 0.915 54 F CB 2.024 41.176 39.000 0.253 0.000 1.186 54 F HN 0.285 nan 8.300 nan 0.000 0.456 55 L N 3.665 125.002 121.223 0.189 0.000 2.324 55 L HA 0.536 4.876 4.340 -0.000 0.000 0.274 55 L C -1.168 175.773 176.870 0.119 0.000 1.012 55 L CA -0.497 54.401 54.840 0.096 0.000 0.859 55 L CB 0.373 42.453 42.059 0.036 0.000 1.224 55 L HN 0.691 nan 8.230 nan 0.000 0.429 56 c N 7.001 125.634 118.600 0.054 0.000 2.281 56 c HA 0.450 5.020 4.570 -0.000 0.000 0.336 56 c C -1.925 172.193 174.090 0.048 0.000 1.217 56 c CA -1.182 55.139 56.329 -0.014 0.000 1.730 56 c CB -0.156 42.090 42.510 -0.440 0.000 2.338 56 c HN 0.601 nan 8.230 nan 0.000 0.521 57 P HA -0.040 nan 4.420 nan 0.000 0.271 57 P C -0.132 177.363 177.300 0.325 0.000 1.218 57 P CA -0.231 62.997 63.100 0.213 0.000 0.780 57 P CB 0.646 32.449 31.700 0.171 0.000 0.901 58 W N 5.324 126.729 121.300 0.175 0.000 2.381 58 W HA 0.144 4.804 4.660 -0.000 0.000 0.321 58 W C -0.838 175.807 176.519 0.209 0.000 1.407 58 W CA -0.243 57.240 57.345 0.230 0.000 1.274 58 W CB 0.369 29.932 29.460 0.172 0.000 1.310 58 W HN 0.395 nan 8.180 nan 0.000 0.551 59 R N 4.881 124.962 120.500 -0.697 0.000 2.522 59 R HA 0.304 4.644 4.340 -0.000 0.000 0.283 59 R C 0.711 176.288 176.300 -1.205 0.000 1.074 59 R CA -0.227 55.368 56.100 -0.841 0.000 0.925 59 R CB 1.662 31.764 30.300 -0.329 0.000 1.205 59 R HN 0.570 nan 8.270 nan 0.000 0.436 60 A N 2.135 124.313 122.820 -1.070 0.000 1.948 60 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 60 A C 1.701 179.033 177.584 -0.420 0.000 1.177 60 A CA 1.802 53.441 52.037 -0.663 0.000 0.636 60 A CB -0.186 18.655 19.000 -0.266 0.000 0.815 60 A HN 0.850 nan 8.150 nan 0.000 0.449 61 E N -1.404 118.580 120.200 -0.361 0.000 2.481 61 E HA 0.297 4.647 4.350 -0.000 0.000 0.195 61 E C 1.246 177.664 176.600 -0.303 0.000 1.047 61 E CA 0.409 56.660 56.400 -0.248 0.000 0.867 61 E CB -0.216 29.378 29.700 -0.178 0.000 0.858 61 E HN 0.713 nan 8.360 nan 0.000 0.513 62 G N -0.335 108.167 108.800 -0.497 0.000 2.564 62 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.273 62 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.273 62 G C 0.598 175.220 174.900 -0.464 0.000 1.242 62 G CA -0.393 44.221 45.100 -0.810 0.000 0.951 62 G HN 1.005 nan 8.290 nan 0.000 0.564 63 G N -2.845 105.741 108.800 -0.356 0.000 2.295 63 G HA2 0.422 4.382 3.960 -0.000 0.000 0.195 63 G HA3 0.422 4.382 3.960 -0.000 0.000 0.195 63 G C -0.454 174.439 174.900 -0.012 0.000 1.269 63 G CA 0.558 45.586 45.100 -0.120 0.000 1.170 63 G HN 1.342 nan 8.290 nan 0.000 0.511 64 Q N -0.611 119.190 119.800 0.001 0.000 2.260 64 Q HA 0.595 4.935 4.340 -0.000 0.000 0.238 64 Q C -0.274 175.791 176.000 0.108 0.000 0.948 64 Q CA -0.015 55.785 55.803 -0.005 0.000 0.895 64 Q CB 1.546 30.268 28.738 -0.027 0.000 1.218 64 Q HN 0.724 nan 8.270 nan 0.000 0.470 65 c N 2.278 120.940 118.600 0.103 0.000 2.561 65 c HA 0.583 5.153 4.570 -0.000 0.000 0.319 65 c C -2.089 172.176 174.090 0.292 0.000 1.198 65 c CA -1.253 55.213 56.329 0.228 0.000 1.665 65 c CB 1.597 44.293 42.510 0.310 0.000 2.258 65 c HN 0.684 nan 8.230 nan 0.000 0.493 66 P HA 0.177 nan 4.420 nan 0.000 0.275 66 P C -0.416 177.045 177.300 0.269 0.000 1.228 66 P CA 0.190 63.422 63.100 0.219 0.000 0.786 66 P CB 0.648 32.422 31.700 0.124 0.000 0.927 67 S N 1.157 116.943 115.700 0.144 0.000 2.548 67 S HA 0.226 4.696 4.470 -0.000 0.000 0.277 67 S C -0.079 174.426 174.600 -0.159 0.000 1.315 67 S CA -0.464 57.654 58.200 -0.137 0.000 1.050 67 S CB -0.286 62.810 63.200 -0.173 0.000 0.918 67 S HN 0.369 nan 8.310 nan 0.000 0.497 68 L N 6.895 127.968 121.223 -0.251 0.000 2.259 68 L HA 0.460 4.800 4.340 -0.000 0.000 0.288 68 L C -0.864 175.732 176.870 -0.458 0.000 1.051 68 L CA 0.022 54.687 54.840 -0.292 0.000 0.824 68 L CB 0.121 42.040 42.059 -0.233 0.000 1.206 68 L HN 0.575 nan 8.230 nan 0.000 0.429 69 L N 5.522 126.487 121.223 -0.431 0.000 2.367 69 L HA 0.318 4.658 4.340 -0.000 0.000 0.275 69 L C -0.600 175.916 176.870 -0.590 0.000 1.129 69 L CA 0.201 54.819 54.840 -0.370 0.000 0.839 69 L CB 0.225 42.160 42.059 -0.206 0.000 1.133 69 L HN 0.444 nan 8.230 nan 0.000 0.453 70 F N 0.331 120.191 119.950 -0.150 0.000 2.579 70 F HA 0.262 4.789 4.527 -0.000 0.000 0.324 70 F C 0.384 176.127 175.800 -0.094 0.000 1.058 70 F CA -1.036 56.877 58.000 -0.145 0.000 0.944 70 F CB 1.168 39.938 39.000 -0.385 0.000 1.245 70 F HN 0.356 nan 8.300 nan 0.000 0.477 71 D N 1.991 122.530 120.400 0.231 0.000 2.382 71 D HA 0.124 4.764 4.640 -0.000 0.000 0.259 71 D C 0.170 176.565 176.300 0.159 0.000 1.224 71 D CA 0.588 54.698 54.000 0.183 0.000 0.894 71 D CB 0.567 41.508 40.800 0.235 0.000 1.127 71 D HN 0.496 nan 8.370 nan 0.000 0.487 72 L N 3.494 124.768 121.223 0.086 0.000 2.818 72 L HA 0.260 4.600 4.340 -0.000 0.000 0.243 72 L C 0.838 177.758 176.870 0.083 0.000 1.185 72 L CA -0.313 54.563 54.840 0.060 0.000 0.988 72 L CB 0.136 42.203 42.059 0.014 0.000 1.292 72 L HN 0.058 nan 8.230 nan 0.000 0.519 73 R N 0.248 120.806 120.500 0.096 0.000 2.410 73 R HA 0.197 4.537 4.340 -0.000 0.000 0.288 73 R C -0.506 175.839 176.300 0.074 0.000 1.051 73 R CA -0.527 55.618 56.100 0.074 0.000 1.021 73 R CB 0.736 31.074 30.300 0.063 0.000 1.032 73 R HN -0.076 nan 8.270 nan 0.000 0.481 74 D N 2.349 122.772 120.400 0.039 0.000 2.390 74 D HA 0.059 4.699 4.640 -0.000 0.000 0.249 74 D C -0.310 175.963 176.300 -0.046 0.000 1.144 74 D CA 0.332 54.319 54.000 -0.022 0.000 0.880 74 D CB 0.872 41.637 40.800 -0.059 0.000 1.182 74 D HN 0.342 nan 8.370 nan 0.000 0.451 75 E N 0.403 120.562 120.200 -0.068 0.000 2.207 75 E HA 0.596 4.946 4.350 -0.000 0.000 0.270 75 E C -0.610 175.926 176.600 -0.106 0.000 0.927 75 E CA -0.754 55.622 56.400 -0.040 0.000 0.799 75 E CB 1.787 31.507 29.700 0.034 0.000 1.172 75 E HN 0.154 nan 8.360 nan 0.000 0.404 76 T N 1.898 116.409 114.554 -0.072 0.000 2.921 76 T HA 0.458 4.808 4.350 -0.000 0.000 0.297 76 T C -1.009 173.665 174.700 -0.044 0.000 1.013 76 T CA -0.757 61.289 62.100 -0.090 0.000 0.990 76 T CB 1.208 70.023 68.868 -0.087 0.000 1.023 76 T HN 0.274 nan 8.240 nan 0.000 0.447 77 R N 2.848 123.322 120.500 -0.042 0.000 2.502 77 R HA 0.327 4.667 4.340 -0.000 0.000 0.298 77 R C -1.157 175.131 176.300 -0.020 0.000 1.018 77 R CA -0.668 55.424 56.100 -0.013 0.000 0.899 77 R CB 0.643 30.956 30.300 0.022 0.000 1.181 77 R HN 0.523 nan 8.270 nan 0.000 0.444 78 N N 3.393 122.084 118.700 -0.015 0.000 2.406 78 N HA 0.249 4.989 4.740 -0.000 0.000 0.251 78 N C -1.130 174.379 175.510 -0.002 0.000 1.069 78 N CA -0.005 53.038 53.050 -0.012 0.000 0.947 78 N CB 1.912 40.393 38.487 -0.011 0.000 1.111 78 N HN 0.293 nan 8.380 nan 0.000 0.497 79 V N 0.284 120.200 119.914 0.004 0.000 3.098 79 V HA 0.517 4.637 4.120 -0.000 0.000 0.294 79 V C 0.509 176.612 176.094 0.016 0.000 1.351 79 V CA -0.074 62.233 62.300 0.012 0.000 0.999 79 V CB 1.554 33.389 31.823 0.021 0.000 1.104 79 V HN 0.823 nan 8.190 nan 0.000 0.438 80 G N 3.960 112.770 108.800 0.017 0.000 2.321 80 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.287 80 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.287 80 G C 0.706 175.615 174.900 0.014 0.000 1.018 80 G CA 1.208 46.319 45.100 0.018 0.000 0.855 80 G HN 2.131 nan 8.290 nan 0.000 0.507 81 S N -2.216 113.489 115.700 0.009 0.000 3.380 81 S HA -0.223 4.247 4.470 -0.000 0.000 0.300 81 S C 0.762 175.364 174.600 0.004 0.000 1.255 81 S CA 2.224 60.428 58.200 0.006 0.000 0.963 81 S CB -0.910 62.294 63.200 0.006 0.000 1.106 81 S HN 1.123 nan 8.310 nan 0.000 0.629 82 Q N -0.412 119.390 119.800 0.003 0.000 2.445 82 Q HA 0.634 4.974 4.340 -0.000 0.000 0.281 82 Q C -0.636 175.352 176.000 -0.020 0.000 1.101 82 Q CA -0.782 55.018 55.803 -0.005 0.000 0.833 82 Q CB 1.628 30.368 28.738 0.004 0.000 1.416 82 Q HN 0.186 nan 8.270 nan 0.000 0.451 83 T N 1.597 116.125 114.554 -0.044 0.000 2.833 83 T HA 0.433 4.783 4.350 -0.000 0.000 0.297 83 T C -0.477 174.136 174.700 -0.146 0.000 1.015 83 T CA -0.538 61.520 62.100 -0.070 0.000 0.963 83 T CB 0.216 69.049 68.868 -0.058 0.000 0.955 83 T HN 0.259 nan 8.240 nan 0.000 0.449 84 L N 3.543 124.669 121.223 -0.162 0.000 2.326 84 L HA 0.537 4.877 4.340 -0.000 0.000 0.278 84 L C 0.315 176.946 176.870 -0.398 0.000 1.092 84 L CA -0.608 54.027 54.840 -0.343 0.000 0.810 84 L CB 0.693 42.696 42.059 -0.093 0.000 1.153 84 L HN 0.486 nan 8.230 nan 0.000 0.439 85 Q N 1.835 121.220 119.800 -0.692 0.000 2.285 85 Q HA 0.404 4.744 4.340 -0.000 0.000 0.269 85 Q C -0.756 174.935 176.000 -0.515 0.000 1.030 85 Q CA -0.658 54.813 55.803 -0.553 0.000 0.788 85 Q CB 2.902 31.369 28.738 -0.452 0.000 1.266 85 Q HN 0.736 nan 8.270 nan 0.000 0.438 86 T N -1.155 113.189 114.554 -0.349 0.000 2.895 86 T HA 0.772 5.122 4.350 -0.000 0.000 0.283 86 T C -0.681 173.758 174.700 -0.436 0.000 1.014 86 T CA -0.485 61.572 62.100 -0.073 0.000 1.037 86 T CB 0.675 69.640 68.868 0.162 0.000 1.006 86 T HN 0.302 nan 8.240 nan 0.000 0.468 87 F N 1.070 121.139 119.950 0.199 0.000 2.539 87 F HA 0.498 5.025 4.527 -0.000 0.000 0.328 87 F C 1.080 176.987 175.800 0.179 0.000 1.148 87 F CA -0.974 57.118 58.000 0.152 0.000 0.940 87 F CB 2.403 41.478 39.000 0.125 0.000 1.194 87 F HN 0.609 nan 8.300 nan 0.000 0.438 88 K N 1.768 122.336 120.400 0.280 0.000 2.354 88 K HA 0.362 4.682 4.320 -0.000 0.000 0.194 88 K C 0.653 177.363 176.600 0.183 0.000 1.038 88 K CA -0.063 56.360 56.287 0.227 0.000 1.052 88 K CB 0.627 33.235 32.500 0.179 0.000 0.861 88 K HN 0.597 nan 8.250 nan 0.000 0.535 89 A N 2.158 125.082 122.820 0.174 0.000 2.548 89 A HA -0.007 4.313 4.320 -0.000 0.000 0.247 89 A C 0.049 177.695 177.584 0.103 0.000 1.067 89 A CA 0.313 52.415 52.037 0.108 0.000 0.757 89 A CB -0.329 18.718 19.000 0.078 0.000 0.996 89 A HN 0.523 nan 8.150 nan 0.000 0.504 90 R N 0.493 121.040 120.500 0.079 0.000 3.758 90 R HA -0.278 4.062 4.340 -0.000 0.000 0.299 90 R C 1.187 177.602 176.300 0.191 0.000 1.182 90 R CA 1.260 57.405 56.100 0.074 0.000 0.809 90 R CB -2.076 28.227 30.300 0.005 0.000 1.249 90 R HN 1.043 nan 8.270 nan 0.000 0.497 91 Q N 0.248 120.180 119.800 0.221 0.000 2.297 91 Q HA 0.012 4.352 4.340 -0.000 0.000 0.204 91 Q C 1.162 177.358 176.000 0.325 0.000 0.962 91 Q CA 1.089 57.074 55.803 0.303 0.000 0.879 91 Q CB 0.298 29.174 28.738 0.228 0.000 0.947 91 Q HN 0.468 nan 8.270 nan 0.000 0.462 92 G N 1.761 110.709 108.800 0.246 0.000 2.248 92 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.263 92 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.263 92 G C -0.337 174.544 174.900 -0.033 0.000 1.082 92 G CA 0.064 45.282 45.100 0.198 0.000 0.863 92 G HN 0.407 nan 8.290 nan 0.000 0.495 93 L N 0.174 121.357 121.223 -0.065 0.000 2.559 93 L HA 0.491 4.831 4.340 -0.000 0.000 0.274 93 L C 1.517 178.294 176.870 -0.155 0.000 1.205 93 L CA 1.879 56.616 54.840 -0.172 0.000 0.907 93 L CB 0.436 42.311 42.059 -0.306 0.000 1.153 93 L HN 1.724 nan 8.230 nan 0.000 0.490 94 G N 2.925 111.628 108.800 -0.162 0.000 2.157 94 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.239 94 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.239 94 G C 0.868 175.719 174.900 -0.081 0.000 0.982 94 G CA 0.349 45.390 45.100 -0.099 0.000 0.650 94 G HN 1.309 nan 8.290 nan 0.000 0.527 95 A N -0.401 122.314 122.820 -0.175 0.000 2.067 95 A HA 0.511 4.831 4.320 -0.000 0.000 0.219 95 A C 1.601 179.183 177.584 -0.003 0.000 1.158 95 A CA 2.253 54.169 52.037 -0.202 0.000 0.661 95 A CB -0.185 18.529 19.000 -0.475 0.000 0.801 95 A HN 2.135 nan 8.150 nan 0.000 0.452 96 S N -1.236 114.409 115.700 -0.092 0.000 2.540 96 S HA 0.620 5.090 4.470 -0.000 0.000 0.275 96 S C -0.820 173.748 174.600 -0.055 0.000 1.123 96 S CA -0.074 58.088 58.200 -0.063 0.000 0.907 96 S CB 1.547 64.673 63.200 -0.122 0.000 1.081 96 S HN 1.282 nan 8.310 nan 0.000 0.476 97 V N -0.209 119.688 119.914 -0.028 0.000 2.876 97 V HA 1.014 5.134 4.120 -0.000 0.000 0.312 97 V C -0.777 175.320 176.094 0.004 0.000 1.085 97 V CA -0.780 61.511 62.300 -0.015 0.000 0.945 97 V CB 1.229 33.045 31.823 -0.010 0.000 1.017 97 V HN 1.260 nan 8.190 nan 0.000 0.428 98 V N 2.204 122.138 119.914 0.034 0.000 2.851 98 V HA 0.792 4.912 4.120 -0.000 0.000 0.307 98 V C -0.526 175.648 176.094 0.134 0.000 1.129 98 V CA 0.426 62.770 62.300 0.073 0.000 0.932 98 V CB 2.411 34.267 31.823 0.056 0.000 1.024 98 V HN 1.486 nan 8.190 nan 0.000 0.426 99 S N 5.560 121.373 115.700 0.189 0.000 2.501 99 S HA 0.824 5.294 4.470 -0.000 0.000 0.301 99 S C -1.618 173.187 174.600 0.341 0.000 1.096 99 S CA -0.418 57.951 58.200 0.282 0.000 1.063 99 S CB 1.359 64.775 63.200 0.360 0.000 1.042 99 S HN 1.036 nan 8.310 nan 0.000 0.494 100 W N 4.246 125.633 121.300 0.145 0.000 3.211 100 W HA 0.513 5.173 4.660 -0.000 0.000 0.335 100 W C 0.155 176.725 176.519 0.085 0.000 1.113 100 W CA 0.429 57.828 57.345 0.092 0.000 1.235 100 W CB 0.996 30.497 29.460 0.068 0.000 1.365 100 W HN 0.973 nan 8.180 nan 0.000 0.476 101 S N 2.545 117.738 115.700 -0.845 0.000 3.938 101 S HA -0.370 4.100 4.470 -0.000 0.000 0.624 101 S C 0.658 175.069 174.600 -0.313 0.000 2.186 101 S CA 2.202 59.933 58.200 -0.782 0.000 4.144 101 S CB -1.158 61.276 63.200 -1.276 0.000 0.230 101 S HN 1.016 nan 8.310 nan 0.000 0.755 102 D N 1.695 121.979 120.400 -0.194 0.000 2.491 102 D HA 0.421 5.061 4.640 -0.000 0.000 0.228 102 D C 0.082 176.518 176.300 0.228 0.000 1.183 102 D CA 0.010 54.015 54.000 0.010 0.000 0.827 102 D CB -0.203 40.562 40.800 -0.058 0.000 0.989 102 D HN 0.375 nan 8.370 nan 0.000 0.494 103 V N 0.524 120.597 119.914 0.264 0.000 2.628 103 V HA 0.453 4.573 4.120 -0.000 0.000 0.306 103 V C 0.068 176.337 176.094 0.292 0.000 1.045 103 V CA -0.900 61.578 62.300 0.296 0.000 0.905 103 V CB 2.219 34.278 31.823 0.392 0.000 0.997 103 V HN 0.057 nan 8.190 nan 0.000 0.436 104 I N 3.364 124.053 120.570 0.199 0.000 2.433 104 I HA 0.508 4.678 4.170 -0.000 0.000 0.292 104 I C -0.855 175.374 176.117 0.187 0.000 1.001 104 I CA -0.801 60.581 61.300 0.137 0.000 1.119 104 I CB 2.210 40.211 38.000 0.002 0.000 1.289 104 I HN 0.267 nan 8.210 nan 0.000 0.438 105 V N 5.594 125.589 119.914 0.136 0.000 2.350 105 V HA 0.656 4.776 4.120 -0.000 0.000 0.285 105 V C 0.082 176.188 176.094 0.020 0.000 1.014 105 V CA -0.522 61.824 62.300 0.076 0.000 0.831 105 V CB 1.269 33.121 31.823 0.049 0.000 1.000 105 V HN 0.792 nan 8.190 nan 0.000 0.433 106 A N 4.340 127.136 122.820 -0.039 0.000 2.303 106 A HA 0.742 5.062 4.320 -0.000 0.000 0.320 106 A C -0.349 177.157 177.584 -0.130 0.000 1.192 106 A CA -0.339 51.626 52.037 -0.120 0.000 0.821 106 A CB 0.905 19.776 19.000 -0.215 0.000 1.188 106 A HN 0.811 nan 8.150 nan 0.000 0.492 107 c N 1.427 119.957 118.600 -0.116 0.000 2.397 107 c HA 0.838 5.408 4.570 -0.000 0.000 0.343 107 c C 0.879 174.883 174.090 -0.144 0.000 1.188 107 c CA -0.142 56.122 56.329 -0.108 0.000 1.992 107 c CB 1.282 43.703 42.510 -0.148 0.000 2.358 107 c HN 1.012 nan 8.230 nan 0.000 0.518 108 A N 2.955 125.713 122.820 -0.103 0.000 2.802 108 A HA 0.528 4.848 4.320 -0.000 0.000 0.344 108 A C -1.644 175.794 177.584 -0.243 0.000 1.215 108 A CA -0.861 51.109 52.037 -0.112 0.000 0.821 108 A CB 0.166 19.231 19.000 0.107 0.000 1.099 108 A HN 0.700 nan 8.150 nan 0.000 0.479 109 P HA -0.088 nan 4.420 nan 0.000 0.225 109 P C 0.322 177.237 177.300 -0.642 0.000 1.148 109 P CA 0.968 63.655 63.100 -0.689 0.000 0.779 109 P CB 0.097 31.172 31.700 -1.043 0.000 0.780 110 W N 0.016 121.321 121.300 0.009 0.000 3.102 110 W HA 0.326 4.986 4.660 -0.000 0.000 0.401 110 W C 0.580 177.181 176.519 0.137 0.000 1.070 110 W CA -0.609 56.765 57.345 0.047 0.000 1.921 110 W CB -0.840 28.674 29.460 0.089 0.000 1.118 110 W HN 0.095 nan 8.180 nan 0.000 0.647 111 Q N 1.384 121.311 119.800 0.211 0.000 2.263 111 Q HA -0.041 4.299 4.340 -0.000 0.000 0.289 111 Q C -0.471 175.689 176.000 0.266 0.000 1.061 111 Q CA 0.855 56.819 55.803 0.267 0.000 0.927 111 Q CB 0.534 29.373 28.738 0.169 0.000 1.154 111 Q HN 0.128 nan 8.270 nan 0.000 0.378 112 H N 2.699 121.949 119.070 0.299 0.000 2.499 112 H HA 0.504 5.060 4.556 -0.000 0.000 0.352 112 H C -1.094 174.546 175.328 0.520 0.000 1.237 112 H CA -0.227 56.029 56.048 0.348 0.000 1.343 112 H CB 0.940 30.863 29.762 0.268 0.000 1.578 112 H HN 0.671 nan 8.280 nan 0.000 0.577 113 W N 1.635 123.152 121.300 0.361 0.000 3.479 113 W HA 0.343 5.003 4.660 -0.000 0.000 0.304 113 W C -1.941 174.738 176.519 0.268 0.000 1.243 113 W CA -0.364 57.136 57.345 0.258 0.000 1.202 113 W CB 2.145 31.649 29.460 0.074 0.000 1.346 113 W HN 0.555 nan 8.180 nan 0.000 0.539 114 N N 2.184 120.615 118.700 -0.449 0.000 2.610 114 N HA 0.672 5.412 4.740 -0.000 0.000 0.264 114 N C -2.208 172.877 175.510 -0.707 0.000 1.348 114 N CA -0.379 52.456 53.050 -0.360 0.000 0.819 114 N CB 2.601 41.108 38.487 0.033 0.000 1.521 114 N HN 0.135 nan 8.380 nan 0.000 0.497 115 V N 2.029 121.732 119.914 -0.351 0.000 2.623 115 V HA 0.530 4.650 4.120 -0.000 0.000 0.304 115 V C -0.546 175.492 176.094 -0.093 0.000 1.054 115 V CA -0.684 61.464 62.300 -0.253 0.000 0.882 115 V CB 1.682 33.430 31.823 -0.125 0.000 1.002 115 V HN 0.486 nan 8.190 nan 0.000 0.424 116 L N 3.609 124.787 121.223 -0.075 0.000 2.325 116 L HA 0.725 5.064 4.340 -0.000 0.000 0.278 116 L C -0.130 176.732 176.870 -0.013 0.000 1.023 116 L CA -0.464 54.360 54.840 -0.027 0.000 0.811 116 L CB 1.885 43.932 42.059 -0.020 0.000 1.249 116 L HN 0.587 nan 8.230 nan 0.000 0.431 117 E N 3.318 123.519 120.200 0.002 0.000 2.343 117 E HA 0.251 4.601 4.350 -0.000 0.000 0.260 117 E C -0.789 175.817 176.600 0.009 0.000 0.908 117 E CA -0.360 56.044 56.400 0.006 0.000 0.814 117 E CB 1.723 31.430 29.700 0.012 0.000 1.302 117 E HN 0.578 nan 8.360 nan 0.000 0.408 118 K N -0.620 119.783 120.400 0.006 0.000 1.692 118 K HA -0.310 4.010 4.320 -0.000 0.000 0.132 118 K C 1.315 177.921 176.600 0.011 0.000 1.028 118 K CA 2.392 58.684 56.287 0.008 0.000 0.304 118 K CB -1.482 31.023 32.500 0.008 0.000 0.686 118 K HN 0.624 nan 8.250 nan 0.000 0.815 119 T N 0.051 114.613 114.554 0.013 0.000 3.107 119 T HA 0.157 4.507 4.350 -0.000 0.000 0.249 119 T C 0.503 175.216 174.700 0.022 0.000 1.096 119 T CA 0.348 62.458 62.100 0.016 0.000 1.012 119 T CB 0.087 68.965 68.868 0.016 0.000 0.977 119 T HN 0.347 nan 8.240 nan 0.000 0.527 120 E N 1.073 121.288 120.200 0.024 0.000 2.254 120 E HA 0.617 4.967 4.350 -0.000 0.000 0.258 120 E C -0.331 176.289 176.600 0.034 0.000 1.033 120 E CA -0.976 55.444 56.400 0.033 0.000 0.893 120 E CB 1.148 30.868 29.700 0.034 0.000 1.204 120 E HN 0.691 nan 8.360 nan 0.000 0.425 121 E N -1.137 119.094 120.200 0.051 0.000 2.429 121 E HA 0.496 4.846 4.350 -0.000 0.000 0.280 121 E C -0.675 175.979 176.600 0.091 0.000 1.068 121 E CA -0.784 55.647 56.400 0.051 0.000 0.837 121 E CB 0.841 30.565 29.700 0.040 0.000 1.357 121 E HN 0.397 nan 8.360 nan 0.000 0.455 122 A N 0.933 123.809 122.820 0.093 0.000 2.067 122 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 122 A C 0.104 177.772 177.584 0.140 0.000 1.156 122 A CA 1.420 53.554 52.037 0.161 0.000 0.683 122 A CB -0.709 18.394 19.000 0.171 0.000 0.808 122 A HN 0.630 nan 8.150 nan 0.000 0.455 123 E N -1.891 118.372 120.200 0.104 0.000 7.649 123 E HA -0.099 4.251 4.350 -0.000 0.000 0.450 123 E C -0.692 175.974 176.600 0.111 0.000 0.513 123 E CA 0.166 56.631 56.400 0.109 0.000 1.039 123 E CB -0.365 29.423 29.700 0.147 0.000 0.963 123 E HN 0.474 nan 8.360 nan 0.000 0.262 124 K N 2.646 123.107 120.400 0.101 0.000 2.292 124 K HA 0.268 4.588 4.320 -0.000 0.000 0.290 124 K C -0.548 176.203 176.600 0.252 0.000 1.083 124 K CA 0.510 56.875 56.287 0.130 0.000 0.918 124 K CB 0.428 32.919 32.500 -0.015 0.000 1.089 124 K HN 0.470 nan 8.250 nan 0.000 0.473 125 T N 0.995 115.712 114.554 0.271 0.000 2.896 125 T HA 0.466 4.816 4.350 -0.000 0.000 0.297 125 T C -2.839 171.790 174.700 -0.118 0.000 1.108 125 T CA -2.103 60.101 62.100 0.174 0.000 1.004 125 T CB 1.912 70.867 68.868 0.145 0.000 1.159 125 T HN 0.327 nan 8.240 nan 0.000 0.499 126 P HA 0.221 nan 4.420 nan 0.000 0.238 126 P C 1.395 178.578 177.300 -0.194 0.000 1.794 126 P CA -0.541 62.269 63.100 -0.483 0.000 1.088 126 P CB 0.178 31.672 31.700 -0.344 0.000 1.923 127 V N 0.219 120.041 119.914 -0.154 0.000 2.759 127 V HA 0.147 4.267 4.120 -0.000 0.000 0.256 127 V C 1.038 176.988 176.094 -0.241 0.000 1.080 127 V CA 1.064 63.232 62.300 -0.221 0.000 1.101 127 V CB -1.967 29.686 31.823 -0.284 0.000 0.698 127 V HN 0.653 nan 8.190 nan 0.000 0.477 128 G N -0.700 107.988 108.800 -0.187 0.000 2.781 128 G HA2 0.115 4.075 3.960 -0.000 0.000 0.683 128 G HA3 0.115 4.075 3.960 -0.000 0.000 0.683 128 G C -0.389 174.372 174.900 -0.232 0.000 1.390 128 G CA -0.001 44.975 45.100 -0.206 0.000 0.850 128 G HN 1.542 nan 8.290 nan 0.000 0.557 129 S N -1.660 113.908 115.700 -0.220 0.000 2.543 129 S HA 0.608 5.078 4.470 -0.000 0.000 0.274 129 S C -0.613 173.839 174.600 -0.247 0.000 1.149 129 S CA 0.128 58.157 58.200 -0.285 0.000 0.866 129 S CB 1.171 64.182 63.200 -0.315 0.000 1.111 129 S HN 1.519 nan 8.310 nan 0.000 0.457 130 c N 3.557 121.987 118.600 -0.283 0.000 2.417 130 c HA 0.724 5.294 4.570 -0.000 0.000 0.324 130 c C -0.868 173.023 174.090 -0.332 0.000 1.240 130 c CA -0.656 55.562 56.329 -0.186 0.000 1.632 130 c CB -0.171 42.289 42.510 -0.084 0.000 2.241 130 c HN 0.743 nan 8.230 nan 0.000 0.499 131 F N 3.052 122.811 119.950 -0.319 0.000 2.421 131 F HA 0.687 5.213 4.527 -0.000 0.000 0.337 131 F C 0.012 175.664 175.800 -0.247 0.000 1.105 131 F CA -0.648 57.120 58.000 -0.386 0.000 1.049 131 F CB 0.800 39.280 39.000 -0.867 0.000 1.139 131 F HN 0.189 nan 8.300 nan 0.000 0.479 132 L N 3.151 124.382 121.223 0.014 0.000 2.346 132 L HA 0.839 5.179 4.340 -0.000 0.000 0.276 132 L C -0.387 176.672 176.870 0.315 0.000 1.006 132 L CA -0.632 54.256 54.840 0.080 0.000 0.817 132 L CB 1.816 43.726 42.059 -0.248 0.000 1.272 132 L HN 0.712 nan 8.230 nan 0.000 0.421 133 A N 2.323 125.394 122.820 0.417 0.000 2.393 133 A HA 0.679 4.999 4.320 -0.000 0.000 0.306 133 A C -0.956 176.796 177.584 0.280 0.000 1.050 133 A CA -0.514 51.722 52.037 0.332 0.000 0.724 133 A CB 1.503 20.602 19.000 0.165 0.000 1.248 133 A HN 0.663 nan 8.150 nan 0.000 0.424 134 Q N 3.323 123.243 119.800 0.200 0.000 2.509 134 Q HA 0.328 4.668 4.340 -0.000 0.000 0.236 134 Q C -1.983 174.041 176.000 0.041 0.000 1.073 134 Q CA -2.112 53.739 55.803 0.080 0.000 0.867 134 Q CB 1.015 29.726 28.738 -0.045 0.000 1.181 134 Q HN 0.469 nan 8.270 nan 0.000 0.526 135 P HA -0.245 nan 4.420 nan 0.000 0.217 135 P C 0.258 177.569 177.300 0.018 0.000 1.158 135 P CA 1.562 64.661 63.100 -0.001 0.000 0.887 135 P CB 0.357 32.061 31.700 0.006 0.000 0.792 136 E N -0.710 119.517 120.200 0.045 0.000 2.106 136 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 136 E C 2.107 178.717 176.600 0.018 0.000 0.984 136 E CA 1.632 58.056 56.400 0.040 0.000 0.806 136 E CB -0.335 29.395 29.700 0.050 0.000 0.750 136 E HN 0.344 nan 8.360 nan 0.000 0.458 137 S N -1.208 114.494 115.700 0.004 0.000 2.458 137 S HA 0.116 4.586 4.470 -0.000 0.000 0.223 137 S C 1.757 176.360 174.600 0.004 0.000 1.019 137 S CA 0.515 58.713 58.200 -0.004 0.000 0.937 137 S CB 0.516 63.701 63.200 -0.025 0.000 0.788 137 S HN 0.365 nan 8.310 nan 0.000 0.511 138 G N 1.273 110.076 108.800 0.006 0.000 2.176 138 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.253 138 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.253 138 G C 0.123 175.043 174.900 0.034 0.000 0.979 138 G CA -0.066 45.036 45.100 0.003 0.000 0.641 138 G HN 0.561 nan 8.290 nan 0.000 0.530 139 R N 0.183 120.720 120.500 0.061 0.000 2.539 139 R HA 0.587 4.927 4.340 -0.000 0.000 0.275 139 R C 0.265 176.712 176.300 0.246 0.000 1.077 139 R CA -0.072 56.111 56.100 0.139 0.000 1.097 139 R CB 0.456 30.818 30.300 0.104 0.000 1.018 139 R HN 0.132 nan 8.270 nan 0.000 0.483 140 R N 0.330 120.996 120.500 0.276 0.000 2.725 140 R HA 0.710 5.050 4.340 -0.000 0.000 0.277 140 R C -1.169 175.141 176.300 0.017 0.000 0.987 140 R CA -0.876 55.350 56.100 0.209 0.000 0.901 140 R CB 2.359 32.753 30.300 0.157 0.000 1.207 140 R HN 0.768 nan 8.270 nan 0.000 0.463 141 A N 1.274 123.878 122.820 -0.359 0.000 2.610 141 A HA 0.666 4.986 4.320 -0.000 0.000 0.291 141 A C -1.400 175.637 177.584 -0.912 0.000 1.086 141 A CA -0.727 50.712 52.037 -0.997 0.000 0.677 141 A CB 1.948 20.347 19.000 -1.000 0.000 1.278 141 A HN 0.630 nan 8.150 nan 0.000 0.414 142 E N -0.721 118.820 120.200 -1.098 0.000 2.336 142 E HA 0.589 4.939 4.350 -0.000 0.000 0.267 142 E C -2.119 174.491 176.600 0.016 0.000 0.906 142 E CA -0.586 55.498 56.400 -0.526 0.000 0.781 142 E CB 2.659 32.062 29.700 -0.494 0.000 1.261 142 E HN 0.548 nan 8.360 nan 0.000 0.436 143 Y N 0.552 120.738 120.300 -0.189 0.000 2.330 143 Y HA 0.364 4.914 4.550 -0.000 0.000 0.324 143 Y C -1.279 174.461 175.900 -0.266 0.000 1.093 143 Y CA -0.702 57.315 58.100 -0.139 0.000 1.103 143 Y CB 1.965 40.327 38.460 -0.164 0.000 1.183 143 Y HN 0.403 nan 8.280 nan 0.000 0.433 144 S N 8.469 123.716 115.700 -0.754 0.000 2.293 144 S HA 0.318 4.788 4.470 -0.000 0.000 0.154 144 S C -2.285 171.776 174.600 -0.897 0.000 1.602 144 S CA -1.045 56.703 58.200 -0.753 0.000 1.260 144 S CB 0.579 63.443 63.200 -0.561 0.000 1.270 144 S HN 0.603 nan 8.310 nan 0.000 0.416 145 P HA 0.128 nan 4.420 nan 0.000 0.237 145 P C 0.842 177.828 177.300 -0.523 0.000 1.178 145 P CA 0.454 63.087 63.100 -0.779 0.000 0.766 145 P CB -0.158 31.102 31.700 -0.733 0.000 0.876 146 c N -0.828 117.459 118.600 -0.521 0.000 2.780 146 c HA 0.245 4.815 4.570 -0.000 0.000 0.267 146 c C 1.353 175.173 174.090 -0.450 0.000 1.266 146 c CA -0.451 55.628 56.329 -0.417 0.000 1.709 146 c CB -1.071 41.205 42.510 -0.390 0.000 1.975 146 c HN 0.184 nan 8.230 nan 0.000 0.582 147 R N 1.357 121.460 120.500 -0.662 0.000 2.538 147 R HA 0.380 4.720 4.340 -0.000 0.000 0.282 147 R C 0.505 176.531 176.300 -0.457 0.000 1.009 147 R CA 0.672 56.203 56.100 -0.948 0.000 1.063 147 R CB 0.147 29.551 30.300 -1.494 0.000 0.945 147 R HN 0.554 nan 8.270 nan 0.000 0.414 148 G N 0.634 109.377 108.800 -0.095 0.000 2.798 148 G HA2 0.221 4.181 3.960 -0.000 0.000 0.286 148 G HA3 0.221 4.181 3.960 -0.000 0.000 0.286 148 G C -0.566 174.543 174.900 0.348 0.000 1.389 148 G CA -0.693 44.480 45.100 0.121 0.000 0.894 148 G HN 0.677 nan 8.290 nan 0.000 0.488 149 N N -1.163 117.672 118.700 0.225 0.000 2.305 149 N HA 0.151 4.891 4.740 -0.000 0.000 0.248 149 N C -0.199 175.389 175.510 0.129 0.000 1.290 149 N CA -0.290 52.879 53.050 0.199 0.000 0.873 149 N CB 0.637 39.214 38.487 0.151 0.000 1.261 149 N HN 0.271 nan 8.380 nan 0.000 0.504 150 T N 1.281 115.920 114.554 0.142 0.000 2.889 150 T HA 0.407 4.757 4.350 -0.000 0.000 0.291 150 T C 0.462 175.255 174.700 0.155 0.000 0.995 150 T CA -0.449 61.676 62.100 0.043 0.000 1.092 150 T CB 1.379 70.129 68.868 -0.197 0.000 0.954 150 T HN 0.088 nan 8.240 nan 0.000 0.506 151 L N 1.745 123.013 121.223 0.075 0.000 2.399 151 L HA 0.278 4.618 4.340 -0.000 0.000 0.266 151 L C 2.027 179.021 176.870 0.207 0.000 1.114 151 L CA -0.488 54.428 54.840 0.127 0.000 0.804 151 L CB 0.944 43.040 42.059 0.061 0.000 1.146 151 L HN 0.730 nan 8.230 nan 0.000 0.451 152 S N 1.481 117.324 115.700 0.238 0.000 2.378 152 S HA -0.281 4.189 4.470 -0.000 0.000 0.229 152 S C 2.047 176.769 174.600 0.205 0.000 1.052 152 S CA 2.219 60.587 58.200 0.280 0.000 1.084 152 S CB -0.229 63.086 63.200 0.191 0.000 0.950 152 S HN 0.711 nan 8.310 nan 0.000 0.440 153 R N 0.187 120.750 120.500 0.104 0.000 2.133 153 R HA -0.118 4.222 4.340 -0.000 0.000 0.247 153 R C 2.053 178.340 176.300 -0.022 0.000 1.151 153 R CA 2.003 58.125 56.100 0.037 0.000 0.971 153 R CB -0.367 29.947 30.300 0.023 0.000 0.866 153 R HN 0.443 nan 8.270 nan 0.000 0.447 154 I N 0.168 120.709 120.570 -0.049 0.000 2.353 154 I HA -0.220 3.949 4.170 -0.000 0.000 0.248 154 I C 1.859 177.846 176.117 -0.217 0.000 1.119 154 I CA 1.289 62.496 61.300 -0.153 0.000 1.417 154 I CB -1.296 36.568 38.000 -0.227 0.000 1.078 154 I HN 0.172 nan 8.210 nan 0.000 0.421 155 Y N 0.843 121.066 120.300 -0.129 0.000 2.181 155 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 155 Y C 2.752 178.250 175.900 -0.669 0.000 1.146 155 Y CA 1.166 59.112 58.100 -0.257 0.000 1.164 155 Y CB -1.154 37.239 38.460 -0.112 0.000 0.982 155 Y HN -0.128 nan 8.280 nan 0.000 0.515 156 V N 0.322 119.938 119.914 -0.496 0.000 2.282 156 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 156 V C 1.999 177.909 176.094 -0.307 0.000 1.057 156 V CA 2.257 64.213 62.300 -0.572 0.000 1.032 156 V CB -0.589 31.132 31.823 -0.170 0.000 0.645 156 V HN 0.453 nan 8.190 nan 0.000 0.447 157 E N 0.108 120.199 120.200 -0.181 0.000 2.204 157 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 157 E C 1.074 177.616 176.600 -0.097 0.000 0.989 157 E CA 1.243 57.579 56.400 -0.107 0.000 0.824 157 E CB -0.141 29.512 29.700 -0.079 0.000 0.756 157 E HN 0.631 nan 8.360 nan 0.000 0.477 158 N N 0.834 119.459 118.700 -0.125 0.000 2.321 158 N HA 0.025 4.765 4.740 -0.000 0.000 0.242 158 N C -1.105 174.385 175.510 -0.033 0.000 1.141 158 N CA 0.032 53.046 53.050 -0.060 0.000 0.864 158 N CB 0.708 39.172 38.487 -0.040 0.000 1.100 158 N HN -0.038 nan 8.380 nan 0.000 0.510 159 D N 0.550 120.903 120.400 -0.078 0.000 2.708 159 D HA -0.241 4.399 4.640 -0.000 0.000 0.236 159 D C -0.596 175.805 176.300 0.169 0.000 1.146 159 D CA 0.557 54.581 54.000 0.040 0.000 0.662 159 D CB -1.163 39.674 40.800 0.061 0.000 1.059 159 D HN 0.352 nan 8.370 nan 0.000 0.428 160 F N -1.788 118.224 119.950 0.103 0.000 3.090 160 F HA -0.300 4.227 4.527 -0.000 0.000 0.282 160 F C 1.289 177.184 175.800 0.158 0.000 0.923 160 F CA 0.898 59.004 58.000 0.176 0.000 0.977 160 F CB -2.401 36.608 39.000 0.014 0.000 0.954 160 F HN 0.115 nan 8.300 nan 0.000 0.695 161 S N -1.992 113.855 115.700 0.245 0.000 2.580 161 S HA 0.349 4.819 4.470 -0.000 0.000 0.274 161 S C 0.138 174.935 174.600 0.329 0.000 1.329 161 S CA -0.153 58.142 58.200 0.157 0.000 1.036 161 S CB 0.459 63.778 63.200 0.197 0.000 0.919 161 S HN 0.452 nan 8.310 nan 0.000 0.515 162 W N -0.278 121.080 121.300 0.097 0.000 6.170 162 W HA -0.165 4.495 4.660 -0.000 0.000 0.394 162 W C -0.223 176.541 176.519 0.407 0.000 1.480 162 W CA 0.714 58.179 57.345 0.200 0.000 1.027 162 W CB -1.798 27.725 29.460 0.104 0.000 2.638 162 W HN 0.815 nan 8.180 nan 0.000 1.547 163 D N 0.982 121.689 120.400 0.512 0.000 2.441 163 D HA 0.170 4.810 4.640 -0.000 0.000 0.221 163 D C 0.887 177.178 176.300 -0.014 0.000 1.156 163 D CA -0.048 54.124 54.000 0.288 0.000 0.896 163 D CB 0.530 41.509 40.800 0.300 0.000 1.028 163 D HN 0.252 nan 8.370 nan 0.000 0.509 164 K N 2.455 122.801 120.400 -0.091 0.000 2.410 164 K HA 0.158 4.478 4.320 -0.000 0.000 0.200 164 K C 1.561 177.869 176.600 -0.487 0.000 1.023 164 K CA -0.198 55.908 56.287 -0.301 0.000 1.149 164 K CB 0.796 33.179 32.500 -0.196 0.000 0.859 164 K HN 0.214 nan 8.250 nan 0.000 0.514 165 R N 0.057 120.090 120.500 -0.779 0.000 2.148 165 R HA -0.105 4.235 4.340 -0.000 0.000 0.227 165 R C 0.521 176.344 176.300 -0.796 0.000 1.103 165 R CA 1.246 56.849 56.100 -0.828 0.000 0.983 165 R CB 0.035 29.734 30.300 -1.001 0.000 0.874 165 R HN 0.285 nan 8.270 nan 0.000 0.451 166 Y N -2.839 117.260 120.300 -0.334 0.000 2.696 166 Y HA 0.218 4.768 4.550 -0.000 0.000 0.260 166 Y C 1.576 177.282 175.900 -0.323 0.000 1.165 166 Y CA -1.290 56.602 58.100 -0.347 0.000 1.189 166 Y CB -0.851 37.276 38.460 -0.555 0.000 1.180 166 Y HN -0.074 nan 8.280 nan 0.000 0.538 167 c N 0.922 119.346 118.600 -0.293 0.000 2.375 167 c HA -0.294 4.276 4.570 -0.000 0.000 0.274 167 c C 1.452 175.426 174.090 -0.193 0.000 1.190 167 c CA 2.062 58.229 56.329 -0.269 0.000 1.775 167 c CB -0.820 41.502 42.510 -0.314 0.000 2.067 167 c HN 0.747 nan 8.230 nan 0.000 0.463 168 E N -0.730 119.368 120.200 -0.169 0.000 2.297 168 E HA -0.234 4.116 4.350 -0.000 0.000 0.228 168 E C 0.180 176.672 176.600 -0.180 0.000 1.213 168 E CA 0.031 56.333 56.400 -0.162 0.000 0.712 168 E CB -1.441 28.222 29.700 -0.061 0.000 1.202 168 E HN 0.792 nan 8.360 nan 0.000 0.376 169 A N 0.172 122.858 122.820 -0.222 0.000 2.567 169 A HA 0.359 4.679 4.320 -0.000 0.000 0.240 169 A C 1.673 179.136 177.584 -0.202 0.000 1.053 169 A CA 1.118 53.022 52.037 -0.221 0.000 0.755 169 A CB 0.120 18.943 19.000 -0.296 0.000 0.978 169 A HN 1.090 nan 8.150 nan 0.000 0.507 170 G N 1.205 109.915 108.800 -0.150 0.000 2.176 170 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.232 170 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.232 170 G C 0.780 175.586 174.900 -0.158 0.000 0.986 170 G CA 0.750 45.762 45.100 -0.148 0.000 0.643 170 G HN 1.220 nan 8.290 nan 0.000 0.522 171 F N 2.718 122.478 119.950 -0.317 0.000 2.115 171 F HA 0.042 4.569 4.527 -0.000 0.000 0.300 171 F C 1.751 177.400 175.800 -0.251 0.000 1.092 171 F CA 2.541 60.335 58.000 -0.343 0.000 1.245 171 F CB 0.012 38.817 39.000 -0.325 0.000 0.995 171 F HN 0.598 nan 8.300 nan 0.000 0.481 172 S N -1.044 114.689 115.700 0.056 0.000 2.599 172 S HA 0.713 5.183 4.470 -0.000 0.000 0.287 172 S C -0.583 173.978 174.600 -0.066 0.000 1.105 172 S CA -0.119 58.065 58.200 -0.027 0.000 0.899 172 S CB 1.972 65.182 63.200 0.017 0.000 1.100 172 S HN 0.411 nan 8.310 nan 0.000 0.482 173 S N -0.078 115.577 115.700 -0.075 0.000 2.550 173 S HA 0.854 5.324 4.470 -0.000 0.000 0.270 173 S C -1.223 173.336 174.600 -0.069 0.000 1.145 173 S CA -0.746 57.408 58.200 -0.078 0.000 0.852 173 S CB 1.307 64.468 63.200 -0.066 0.000 1.119 173 S HN 1.854 nan 8.310 nan 0.000 0.465 174 V N 1.157 121.022 119.914 -0.082 0.000 3.147 174 V HA 0.746 4.866 4.120 -0.000 0.000 0.299 174 V C -1.760 174.282 176.094 -0.086 0.000 1.302 174 V CA -0.492 61.771 62.300 -0.062 0.000 1.015 174 V CB 2.094 33.878 31.823 -0.065 0.000 1.086 174 V HN 1.107 nan 8.190 nan 0.000 0.437 175 V N 3.740 123.619 119.914 -0.059 0.000 2.604 175 V HA 0.626 4.746 4.120 -0.000 0.000 0.305 175 V C 0.407 176.425 176.094 -0.125 0.000 1.043 175 V CA -0.077 62.131 62.300 -0.152 0.000 0.888 175 V CB 2.101 33.807 31.823 -0.195 0.000 0.995 175 V HN 1.093 nan 8.190 nan 0.000 0.429 176 T N 0.782 115.225 114.554 -0.184 0.000 2.828 176 T HA 0.182 4.532 4.350 -0.000 0.000 0.290 176 T C 0.865 175.527 174.700 -0.064 0.000 1.019 176 T CA -0.048 62.008 62.100 -0.074 0.000 1.031 176 T CB 1.091 69.934 68.868 -0.042 0.000 1.001 176 T HN 0.574 nan 8.240 nan 0.000 0.531 177 Q N 0.906 120.761 119.800 0.091 0.000 2.181 177 Q HA -0.010 4.330 4.340 -0.000 0.000 0.205 177 Q C 2.207 178.386 176.000 0.299 0.000 0.980 177 Q CA 1.895 57.842 55.803 0.240 0.000 0.862 177 Q CB -0.820 28.015 28.738 0.161 0.000 0.905 177 Q HN 0.932 nan 8.270 nan 0.000 0.429 178 A N -1.354 121.524 122.820 0.097 0.000 2.208 178 A HA 0.394 4.714 4.320 -0.000 0.000 0.209 178 A C 1.268 178.785 177.584 -0.111 0.000 1.161 178 A CA 0.709 52.790 52.037 0.074 0.000 0.782 178 A CB -0.280 18.730 19.000 0.015 0.000 0.816 178 A HN 0.546 nan 8.150 nan 0.000 0.477 179 G N -0.373 108.089 108.800 -0.562 0.000 2.167 179 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.194 179 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.194 179 G C -0.446 173.980 174.900 -0.790 0.000 1.027 179 G CA 0.012 44.241 45.100 -1.452 0.000 0.717 179 G HN 0.550 nan 8.290 nan 0.000 0.501 180 E N -0.067 119.841 120.200 -0.487 0.000 2.115 180 E HA 0.493 4.843 4.350 -0.000 0.000 0.282 180 E C 0.228 176.646 176.600 -0.304 0.000 0.987 180 E CA -0.901 55.312 56.400 -0.311 0.000 0.797 180 E CB 1.740 31.338 29.700 -0.169 0.000 1.086 180 E HN 0.240 nan 8.360 nan 0.000 0.397 181 L N 4.645 125.691 121.223 -0.294 0.000 2.410 181 L HA 0.124 4.464 4.340 -0.000 0.000 0.273 181 L C -1.044 175.709 176.870 -0.194 0.000 1.144 181 L CA 0.067 54.766 54.840 -0.235 0.000 0.863 181 L CB 0.700 42.614 42.059 -0.241 0.000 1.140 181 L HN 0.279 nan 8.230 nan 0.000 0.463 182 V N 7.182 126.981 119.914 -0.193 0.000 2.378 182 V HA 0.410 4.530 4.120 -0.000 0.000 0.288 182 V C -0.011 175.985 176.094 -0.164 0.000 1.016 182 V CA -0.599 61.563 62.300 -0.230 0.000 0.840 182 V CB 1.383 32.939 31.823 -0.446 0.000 0.994 182 V HN 0.586 nan 8.190 nan 0.000 0.431 183 L N 4.112 125.271 121.223 -0.107 0.000 2.307 183 L HA 0.706 5.045 4.340 -0.000 0.000 0.284 183 L C 0.864 177.665 176.870 -0.116 0.000 1.023 183 L CA -0.465 54.320 54.840 -0.092 0.000 0.810 183 L CB 1.773 43.799 42.059 -0.056 0.000 1.231 183 L HN 0.742 nan 8.230 nan 0.000 0.423 184 G N 1.889 110.625 108.800 -0.107 0.000 2.353 184 G HA2 0.532 4.492 3.960 -0.000 0.000 0.284 184 G HA3 0.532 4.492 3.960 -0.000 0.000 0.284 184 G C -0.342 174.505 174.900 -0.088 0.000 1.172 184 G CA -0.230 44.809 45.100 -0.101 0.000 0.854 184 G HN 0.721 nan 8.290 nan 0.000 0.485 185 A N 4.957 127.712 122.820 -0.107 0.000 2.842 185 A HA 0.650 4.970 4.320 -0.000 0.000 0.339 185 A C -1.296 176.212 177.584 -0.127 0.000 1.177 185 A CA -1.230 50.719 52.037 -0.147 0.000 0.797 185 A CB 1.515 20.396 19.000 -0.197 0.000 1.094 185 A HN 0.469 nan 8.150 nan 0.000 0.474 186 P HA -0.094 nan 4.420 nan 0.000 0.225 186 P C 1.265 178.610 177.300 0.074 0.000 1.148 186 P CA 1.651 64.696 63.100 -0.091 0.000 0.779 186 P CB 0.205 31.628 31.700 -0.461 0.000 0.780 187 G N -0.193 108.584 108.800 -0.039 0.000 2.985 187 G HA2 0.151 4.111 3.960 -0.000 0.000 0.209 187 G HA3 0.151 4.111 3.960 -0.000 0.000 0.209 187 G C 0.875 175.654 174.900 -0.202 0.000 1.165 187 G CA 0.078 45.166 45.100 -0.020 0.000 0.776 187 G HN 0.405 nan 8.290 nan 0.000 0.541 188 G N -0.490 108.198 108.800 -0.186 0.000 2.414 188 G HA2 0.258 4.218 3.960 -0.000 0.000 0.236 188 G HA3 0.258 4.218 3.960 -0.000 0.000 0.236 188 G C 0.022 174.789 174.900 -0.222 0.000 1.293 188 G CA -0.259 44.625 45.100 -0.361 0.000 0.869 188 G HN 0.412 nan 8.290 nan 0.000 0.556 189 Y N -0.379 119.857 120.300 -0.106 0.000 3.027 189 Y HA -0.227 4.323 4.550 -0.000 0.000 0.195 189 Y C 0.757 176.681 175.900 0.039 0.000 1.381 189 Y CA 0.690 58.751 58.100 -0.065 0.000 1.015 189 Y CB -2.862 35.504 38.460 -0.156 0.000 1.329 189 Y HN 0.921 nan 8.280 nan 0.000 0.462 190 Y N -0.997 119.301 120.300 -0.003 0.000 3.125 190 Y HA -0.223 4.327 4.550 -0.000 0.000 0.200 190 Y C 0.696 176.593 175.900 -0.006 0.000 1.373 190 Y CA 1.078 59.141 58.100 -0.061 0.000 1.180 190 Y CB -1.780 36.705 38.460 0.041 0.000 1.381 190 Y HN 0.479 nan 8.280 nan 0.000 0.501 191 F N -3.918 116.158 119.950 0.209 0.000 2.746 191 F HA -0.382 4.145 4.527 -0.000 0.000 0.315 191 F C 1.087 177.009 175.800 0.203 0.000 0.666 191 F CA 0.588 58.718 58.000 0.216 0.000 1.381 191 F CB -2.001 37.111 39.000 0.186 0.000 1.739 191 F HN 0.185 nan 8.300 nan 0.000 0.322 192 L N 0.164 121.562 121.223 0.292 0.000 2.072 192 L HA 0.385 4.724 4.340 -0.000 0.000 0.205 192 L C 1.668 178.732 176.870 0.324 0.000 1.079 192 L CA 1.812 56.821 54.840 0.281 0.000 0.752 192 L CB -0.943 41.249 42.059 0.221 0.000 0.906 192 L HN 0.583 nan 8.230 nan 0.000 0.436 193 G N -0.527 108.424 108.800 0.252 0.000 2.712 193 G HA2 0.184 4.144 3.960 -0.000 0.000 0.686 193 G HA3 0.184 4.144 3.960 -0.000 0.000 0.686 193 G C -1.204 173.836 174.900 0.235 0.000 1.181 193 G CA -0.405 44.854 45.100 0.264 0.000 0.762 193 G HN 0.440 nan 8.290 nan 0.000 0.641 194 L N -0.976 120.337 121.223 0.149 0.000 2.491 194 L HA 1.019 5.359 4.340 -0.000 0.000 0.254 194 L C -0.928 176.015 176.870 0.121 0.000 1.048 194 L CA -1.505 53.399 54.840 0.107 0.000 0.855 194 L CB 1.603 43.440 42.059 -0.370 0.000 1.466 194 L HN 0.783 nan 8.230 nan 0.000 0.409 195 L N 1.323 122.584 121.223 0.063 0.000 2.346 195 L HA 0.969 5.309 4.340 -0.000 0.000 0.274 195 L C -0.306 176.471 176.870 -0.155 0.000 1.007 195 L CA -0.223 54.573 54.840 -0.073 0.000 0.818 195 L CB 1.882 43.926 42.059 -0.025 0.000 1.284 195 L HN 1.032 nan 8.230 nan 0.000 0.424 196 A N 3.043 125.818 122.820 -0.075 0.000 2.371 196 A HA 0.780 5.100 4.320 -0.000 0.000 0.311 196 A C -1.288 176.345 177.584 0.081 0.000 1.068 196 A CA -0.482 51.555 52.037 0.001 0.000 0.744 196 A CB 1.655 20.622 19.000 -0.056 0.000 1.239 196 A HN 0.525 nan 8.150 nan 0.000 0.435 197 Q N 1.298 121.180 119.800 0.137 0.000 2.323 197 Q HA 0.733 5.073 4.340 -0.000 0.000 0.271 197 Q C -1.556 174.441 176.000 -0.005 0.000 1.048 197 Q CA -0.441 55.388 55.803 0.043 0.000 0.792 197 Q CB 2.099 30.870 28.738 0.056 0.000 1.280 197 Q HN 1.435 nan 8.270 nan 0.000 0.441 198 A N 4.572 127.285 122.820 -0.178 0.000 2.547 198 A HA 0.709 5.029 4.320 -0.000 0.000 0.297 198 A C -2.802 174.614 177.584 -0.281 0.000 1.056 198 A CA -1.307 50.576 52.037 -0.256 0.000 0.688 198 A CB 1.673 20.387 19.000 -0.476 0.000 1.282 198 A HN 0.551 nan 8.150 nan 0.000 0.400 199 P HA 0.167 nan 4.420 nan 0.000 0.268 199 P C 1.123 178.321 177.300 -0.169 0.000 1.204 199 P CA -0.054 62.939 63.100 -0.179 0.000 0.768 199 P CB 0.761 32.402 31.700 -0.098 0.000 0.842 200 V N 3.511 123.320 119.914 -0.175 0.000 2.332 200 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 200 V C 2.349 178.561 176.094 0.197 0.000 1.055 200 V CA 2.760 65.053 62.300 -0.012 0.000 1.038 200 V CB -1.489 30.357 31.823 0.039 0.000 0.651 200 V HN 0.673 nan 8.190 nan 0.000 0.450 201 A N -0.137 122.770 122.820 0.145 0.000 1.940 201 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 201 A C 1.922 179.609 177.584 0.172 0.000 1.176 201 A CA 2.282 54.427 52.037 0.180 0.000 0.631 201 A CB -0.578 18.488 19.000 0.110 0.000 0.814 201 A HN 0.572 nan 8.150 nan 0.000 0.446 202 D N -0.518 119.937 120.400 0.091 0.000 2.249 202 D HA 0.030 4.670 4.640 -0.000 0.000 0.205 202 D C 1.772 178.135 176.300 0.104 0.000 0.962 202 D CA 0.514 54.565 54.000 0.085 0.000 0.860 202 D CB -0.238 40.585 40.800 0.039 0.000 0.955 202 D HN 0.518 nan 8.370 nan 0.000 0.505 203 I N -0.020 120.570 120.570 0.034 0.000 2.179 203 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 203 I C 1.920 178.069 176.117 0.053 0.000 1.088 203 I CA 0.909 62.212 61.300 0.004 0.000 1.357 203 I CB -0.179 37.682 38.000 -0.232 0.000 1.051 203 I HN -0.095 nan 8.210 nan 0.000 0.409 204 F N 1.190 121.181 119.950 0.068 0.000 2.075 204 F HA -0.253 4.274 4.527 -0.000 0.000 0.297 204 F C 2.974 178.830 175.800 0.092 0.000 1.113 204 F CA 1.953 60.000 58.000 0.079 0.000 1.218 204 F CB -0.740 38.298 39.000 0.062 0.000 0.984 204 F HN 0.117 nan 8.300 nan 0.000 0.472 205 S N -1.250 114.610 115.700 0.267 0.000 2.481 205 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 205 S C 1.820 176.494 174.600 0.122 0.000 0.996 205 S CA 0.845 59.145 58.200 0.167 0.000 0.942 205 S CB -0.740 62.538 63.200 0.129 0.000 0.768 205 S HN 0.375 nan 8.310 nan 0.000 0.520 206 S N -0.657 115.131 115.700 0.148 0.000 2.517 206 S HA 0.216 4.685 4.470 -0.000 0.000 0.214 206 S C 0.260 174.803 174.600 -0.096 0.000 0.991 206 S CA -0.764 57.517 58.200 0.134 0.000 0.906 206 S CB -0.668 62.722 63.200 0.315 0.000 0.789 206 S HN 0.594 nan 8.310 nan 0.000 0.513 207 Y N 3.246 123.384 120.300 -0.269 0.000 2.319 207 Y HA 0.602 5.152 4.550 -0.000 0.000 0.328 207 Y C 0.037 175.667 175.900 -0.449 0.000 1.133 207 Y CA -0.587 57.123 58.100 -0.651 0.000 1.265 207 Y CB 0.519 38.702 38.460 -0.462 0.000 1.218 207 Y HN 0.042 nan 8.280 nan 0.000 0.508 208 R N 6.524 126.206 120.500 -1.364 0.000 2.604 208 R HA 0.335 4.675 4.340 -0.000 0.000 0.281 208 R C -3.007 172.533 176.300 -1.268 0.000 1.020 208 R CA -2.248 53.260 56.100 -0.986 0.000 0.899 208 R CB 1.567 31.567 30.300 -0.500 0.000 1.205 208 R HN 0.555 nan 8.270 nan 0.000 0.450 209 P HA 0.080 nan 4.420 nan 0.000 0.271 209 P C 0.647 177.770 177.300 -0.294 0.000 1.216 209 P CA 0.569 63.392 63.100 -0.461 0.000 0.776 209 P CB 0.735 32.367 31.700 -0.113 0.000 0.881 210 G N 2.493 111.187 108.800 -0.177 0.000 2.217 210 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 210 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 210 G C 0.849 175.708 174.900 -0.068 0.000 0.990 210 G CA 0.098 45.148 45.100 -0.084 0.000 0.627 210 G HN 0.443 nan 8.290 nan 0.000 0.522 211 I N 0.566 121.048 120.570 -0.146 0.000 2.333 211 I HA 0.107 4.277 4.170 -0.000 0.000 0.246 211 I C 2.689 178.881 176.117 0.125 0.000 1.106 211 I CA 2.008 63.275 61.300 -0.055 0.000 1.411 211 I CB -0.987 36.921 38.000 -0.153 0.000 1.082 211 I HN 0.501 nan 8.210 nan 0.000 0.420 212 L N -1.496 119.860 121.223 0.221 0.000 3.737 212 L HA -0.292 4.048 4.340 -0.000 0.000 0.370 212 L C 0.432 177.526 176.870 0.373 0.000 0.709 212 L CA 1.126 56.198 54.840 0.386 0.000 2.983 212 L CB -1.294 40.995 42.059 0.385 0.000 0.704 212 L HN 0.132 nan 8.230 nan 0.000 0.728 213 L N -0.014 121.394 121.223 0.308 0.000 2.342 213 L HA 0.495 4.835 4.340 -0.000 0.000 0.276 213 L C -0.787 176.161 176.870 0.129 0.000 0.997 213 L CA -0.416 54.468 54.840 0.073 0.000 0.838 213 L CB 1.285 43.372 42.059 0.047 0.000 1.224 213 L HN 0.316 nan 8.230 nan 0.000 0.416 214 W N 2.528 123.705 121.300 -0.205 0.000 3.167 214 W HA 0.488 5.148 4.660 -0.000 0.000 0.324 214 W C -1.157 175.240 176.519 -0.204 0.000 1.230 214 W CA -0.853 56.356 57.345 -0.227 0.000 1.184 214 W CB 0.613 30.010 29.460 -0.105 0.000 1.414 214 W HN 0.226 nan 8.180 nan 0.000 0.551 215 H N 1.760 120.885 119.070 0.092 0.000 2.620 215 H HA 0.392 4.948 4.556 -0.000 0.000 0.313 215 H C -0.454 174.929 175.328 0.091 0.000 1.075 215 H CA -0.500 55.552 56.048 0.007 0.000 1.397 215 H CB 1.674 31.463 29.762 0.044 0.000 1.446 215 H HN 0.351 nan 8.280 nan 0.000 0.493 216 V N 3.826 123.822 119.914 0.136 0.000 2.275 216 V HA -0.010 4.110 4.120 -0.000 0.000 0.272 216 V C 1.486 177.645 176.094 0.109 0.000 1.028 216 V CA -0.232 62.161 62.300 0.156 0.000 0.810 216 V CB 0.883 32.793 31.823 0.145 0.000 1.043 216 V HN 0.879 nan 8.190 nan 0.000 0.453 217 S N 2.945 118.706 115.700 0.102 0.000 2.419 217 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 217 S C 1.821 176.450 174.600 0.048 0.000 1.016 217 S CA 1.366 59.601 58.200 0.059 0.000 0.974 217 S CB -0.225 63.002 63.200 0.044 0.000 0.786 217 S HN 0.870 nan 8.310 nan 0.000 0.492 218 S N 1.057 116.785 115.700 0.046 0.000 2.603 218 S HA 0.079 4.548 4.470 -0.000 0.000 0.220 218 S C 0.703 175.319 174.600 0.027 0.000 0.967 218 S CA -0.387 57.831 58.200 0.030 0.000 0.920 218 S CB -0.719 62.490 63.200 0.015 0.000 0.773 218 S HN 0.875 nan 8.310 nan 0.000 0.529 219 Q N 0.921 120.749 119.800 0.047 0.000 2.368 219 Q HA 0.568 4.908 4.340 -0.000 0.000 0.237 219 Q C -0.646 175.411 176.000 0.094 0.000 0.987 219 Q CA -0.485 55.359 55.803 0.068 0.000 0.896 219 Q CB 0.788 29.596 28.738 0.118 0.000 1.241 219 Q HN 0.110 nan 8.270 nan 0.000 0.485 220 S N 2.109 117.888 115.700 0.132 0.000 2.720 220 S HA 0.504 4.974 4.470 -0.000 0.000 0.278 220 S C -1.567 173.192 174.600 0.265 0.000 1.172 220 S CA -0.697 57.627 58.200 0.207 0.000 1.019 220 S CB 0.734 64.049 63.200 0.192 0.000 1.049 220 S HN 0.547 nan 8.310 nan 0.000 0.483 221 L N 3.804 125.111 121.223 0.140 0.000 2.331 221 L HA 0.615 4.955 4.340 -0.000 0.000 0.275 221 L C 0.910 177.478 176.870 -0.502 0.000 1.022 221 L CA -0.126 54.662 54.840 -0.087 0.000 0.812 221 L CB 1.949 44.001 42.059 -0.011 0.000 1.257 221 L HN 0.805 nan 8.230 nan 0.000 0.435 222 S N 0.838 115.950 115.700 -0.979 0.000 2.633 222 S HA 0.525 4.995 4.470 -0.000 0.000 0.257 222 S C -0.306 173.930 174.600 -0.607 0.000 1.265 222 S CA -0.341 57.097 58.200 -1.270 0.000 0.980 222 S CB 0.214 62.881 63.200 -0.889 0.000 1.017 222 S HN 0.230 nan 8.310 nan 0.000 0.577 223 F N -0.504 119.421 119.950 -0.042 0.000 2.538 223 F HA 0.464 4.991 4.527 -0.000 0.000 0.325 223 F C 0.669 176.103 175.800 -0.611 0.000 1.066 223 F CA -1.215 56.701 58.000 -0.141 0.000 0.946 223 F CB 1.068 40.036 39.000 -0.053 0.000 1.199 223 F HN 0.493 nan 8.300 nan 0.000 0.473 224 D N 0.566 120.197 120.400 -1.281 0.000 2.358 224 D HA 0.330 4.970 4.640 -0.000 0.000 0.244 224 D C -0.740 175.147 176.300 -0.688 0.000 1.163 224 D CA 0.391 53.576 54.000 -1.358 0.000 0.945 224 D CB 1.603 41.151 40.800 -2.086 0.000 1.152 224 D HN 0.468 nan 8.370 nan 0.000 0.451 225 S N -0.978 114.448 115.700 -0.456 0.000 2.564 225 S HA 0.389 4.859 4.470 -0.000 0.000 0.274 225 S C 0.022 174.583 174.600 -0.065 0.000 1.124 225 S CA -0.305 57.735 58.200 -0.268 0.000 0.869 225 S CB 1.122 64.111 63.200 -0.352 0.000 1.105 225 S HN 0.373 nan 8.310 nan 0.000 0.472 226 S N 2.247 117.939 115.700 -0.013 0.000 2.578 226 S HA 0.242 4.712 4.470 -0.000 0.000 0.231 226 S C 0.106 174.729 174.600 0.038 0.000 0.994 226 S CA -0.354 57.913 58.200 0.112 0.000 0.956 226 S CB -0.382 62.850 63.200 0.053 0.000 0.870 226 S HN 0.588 nan 8.310 nan 0.000 0.494 227 N N 3.215 121.887 118.700 -0.046 0.000 2.411 227 N HA 0.332 5.072 4.740 -0.000 0.000 0.259 227 N C -2.041 173.130 175.510 -0.565 0.000 1.103 227 N CA -2.079 50.883 53.050 -0.146 0.000 0.954 227 N CB 1.392 39.920 38.487 0.067 0.000 1.085 227 N HN -0.004 nan 8.380 nan 0.000 0.485 228 P HA -0.097 nan 4.420 nan 0.000 0.219 228 P C 0.595 177.124 177.300 -1.284 0.000 1.146 228 P CA 1.090 63.233 63.100 -1.595 0.000 0.808 228 P CB 0.315 31.591 31.700 -0.706 0.000 0.779 229 E N -1.406 118.272 120.200 -0.869 0.000 2.147 229 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 229 E C 1.396 177.270 176.600 -1.209 0.000 1.005 229 E CA 1.282 57.010 56.400 -1.121 0.000 0.810 229 E CB -0.563 28.613 29.700 -0.874 0.000 0.736 229 E HN 0.440 nan 8.360 nan 0.000 0.460 230 Y N -0.590 119.382 120.300 -0.546 0.000 2.517 230 Y HA 0.066 4.616 4.550 -0.000 0.000 0.281 230 Y C 0.577 176.451 175.900 -0.045 0.000 1.125 230 Y CA -0.136 57.879 58.100 -0.141 0.000 1.283 230 Y CB 0.152 38.631 38.460 0.032 0.000 1.042 230 Y HN -0.102 nan 8.280 nan 0.000 0.547 231 F N 2.357 122.167 119.950 -0.233 0.000 2.602 231 F HA -0.084 4.443 4.527 -0.000 0.000 0.385 231 F C 0.567 176.206 175.800 -0.269 0.000 1.063 231 F CA -0.100 57.779 58.000 -0.202 0.000 1.233 231 F CB 0.295 39.141 39.000 -0.257 0.000 1.067 231 F HN 0.287 nan 8.300 nan 0.000 0.564 232 D N 2.053 122.474 120.400 0.035 0.000 2.870 232 D HA -0.166 4.474 4.640 -0.000 0.000 0.228 232 D C 1.139 177.151 176.300 -0.479 0.000 1.147 232 D CA 0.835 54.704 54.000 -0.219 0.000 0.757 232 D CB -1.388 39.270 40.800 -0.237 0.000 1.091 232 D HN 0.868 nan 8.370 nan 0.000 0.429 233 G N -0.572 108.125 108.800 -0.172 0.000 2.939 233 G HA2 -0.001 3.958 3.960 -0.000 0.000 0.210 233 G HA3 -0.001 3.958 3.960 -0.000 0.000 0.210 233 G C 0.429 175.398 174.900 0.115 0.000 1.160 233 G CA -0.210 44.866 45.100 -0.039 0.000 0.770 233 G HN 0.306 nan 8.290 nan 0.000 0.543 234 Y N -2.150 118.303 120.300 0.256 0.000 3.108 234 Y HA -0.169 4.381 4.550 -0.000 0.000 0.208 234 Y C 0.507 176.569 175.900 0.270 0.000 1.245 234 Y CA -0.645 57.598 58.100 0.238 0.000 1.171 234 Y CB -2.492 36.115 38.460 0.245 0.000 1.331 234 Y HN 0.465 nan 8.280 nan 0.000 0.534 235 W N 1.703 123.150 121.300 0.245 0.000 2.489 235 W HA 0.419 5.079 4.660 -0.000 0.000 0.327 235 W C 1.150 177.729 176.519 0.099 0.000 1.436 235 W CA 1.671 59.122 57.345 0.176 0.000 1.315 235 W CB 0.304 29.892 29.460 0.214 0.000 1.373 235 W HN 0.670 nan 8.180 nan 0.000 0.557 236 G N 4.058 112.805 108.800 -0.089 0.000 2.168 236 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.197 236 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.197 236 G C 0.476 175.364 174.900 -0.021 0.000 0.997 236 G CA 0.075 45.092 45.100 -0.137 0.000 0.658 236 G HN 0.644 nan 8.290 nan 0.000 0.513 237 Y N 2.203 122.453 120.300 -0.084 0.000 2.207 237 Y HA 0.161 4.711 4.550 -0.000 0.000 0.287 237 Y C 1.749 177.714 175.900 0.108 0.000 1.156 237 Y CA 2.385 60.471 58.100 -0.023 0.000 1.182 237 Y CB 0.183 38.684 38.460 0.068 0.000 0.979 237 Y HN 0.708 nan 8.280 nan 0.000 0.521 238 S N -1.068 114.745 115.700 0.187 0.000 2.599 238 S HA 0.675 5.145 4.470 -0.000 0.000 0.287 238 S C -1.281 173.280 174.600 -0.066 0.000 1.105 238 S CA -0.485 57.746 58.200 0.052 0.000 0.899 238 S CB 2.002 65.224 63.200 0.036 0.000 1.100 238 S HN 0.112 nan 8.310 nan 0.000 0.482 239 V N 0.113 119.978 119.914 -0.081 0.000 3.048 239 V HA 0.912 5.032 4.120 -0.000 0.000 0.303 239 V C -0.891 175.155 176.094 -0.080 0.000 1.214 239 V CA 0.168 62.395 62.300 -0.121 0.000 0.984 239 V CB 1.619 33.346 31.823 -0.160 0.000 1.054 239 V HN 1.805 nan 8.190 nan 0.000 0.430 240 A N 4.046 126.832 122.820 -0.058 0.000 2.567 240 A HA 1.014 5.334 4.320 -0.000 0.000 0.289 240 A C -0.985 176.633 177.584 0.056 0.000 1.177 240 A CA -0.024 52.008 52.037 -0.007 0.000 0.694 240 A CB 1.943 20.947 19.000 0.008 0.000 1.292 240 A HN 2.127 nan 8.150 nan 0.000 0.425 241 V N -2.716 117.254 119.914 0.094 0.000 3.040 241 V HA 1.059 5.179 4.120 -0.000 0.000 0.312 241 V C 0.005 176.206 176.094 0.178 0.000 1.115 241 V CA 0.131 62.540 62.300 0.182 0.000 0.998 241 V CB 1.264 33.190 31.823 0.172 0.000 1.042 241 V HN 2.383 nan 8.190 nan 0.000 0.433 242 G N 1.121 110.077 108.800 0.259 0.000 2.430 242 G HA2 0.541 4.501 3.960 -0.000 0.000 0.300 242 G HA3 0.541 4.501 3.960 -0.000 0.000 0.300 242 G C -1.942 173.087 174.900 0.214 0.000 1.330 242 G CA -0.414 44.835 45.100 0.247 0.000 0.813 242 G HN 1.067 nan 8.290 nan 0.000 0.487 243 E N -0.236 120.005 120.200 0.067 0.000 2.102 243 E HA 0.669 5.019 4.350 -0.000 0.000 0.263 243 E C -0.922 175.458 176.600 -0.367 0.000 0.894 243 E CA -0.763 55.559 56.400 -0.130 0.000 0.746 243 E CB 0.560 30.119 29.700 -0.235 0.000 1.129 243 E HN 0.267 nan 8.360 nan 0.000 0.416 244 F N 1.949 121.945 119.950 0.077 0.000 2.798 244 F HA 0.188 4.715 4.527 -0.000 0.000 0.328 244 F C 0.836 176.689 175.800 0.089 0.000 1.098 244 F CA -0.231 57.829 58.000 0.101 0.000 1.172 244 F CB 0.949 40.034 39.000 0.142 0.000 1.072 244 F HN 0.424 nan 8.300 nan 0.000 0.555 245 D N -1.240 119.258 120.400 0.163 0.000 2.513 245 D HA 0.213 4.853 4.640 -0.000 0.000 0.222 245 D C 1.635 177.959 176.300 0.039 0.000 1.210 245 D CA 0.522 54.582 54.000 0.100 0.000 0.825 245 D CB 0.168 41.005 40.800 0.062 0.000 1.037 245 D HN 0.200 nan 8.370 nan 0.000 0.506 246 G N 0.901 109.709 108.800 0.013 0.000 2.189 246 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.267 246 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.267 246 G C -0.226 174.661 174.900 -0.021 0.000 0.975 246 G CA 0.383 45.474 45.100 -0.016 0.000 0.644 246 G HN 0.573 nan 8.290 nan 0.000 0.537 247 D N 0.197 120.588 120.400 -0.015 0.000 2.441 247 D HA 0.485 5.125 4.640 -0.000 0.000 0.231 247 D C 1.657 177.942 176.300 -0.024 0.000 1.073 247 D CA -0.706 53.285 54.000 -0.017 0.000 0.850 247 D CB 0.453 41.249 40.800 -0.007 0.000 1.062 247 D HN 0.102 nan 8.370 nan 0.000 0.524 248 L N 3.028 124.233 121.223 -0.031 0.000 2.456 248 L HA -0.065 4.275 4.340 -0.000 0.000 0.224 248 L C 1.412 178.269 176.870 -0.023 0.000 1.148 248 L CA 0.358 55.176 54.840 -0.036 0.000 0.825 248 L CB -0.190 41.845 42.059 -0.041 0.000 0.937 248 L HN 0.258 nan 8.230 nan 0.000 0.450 249 N N -0.642 118.048 118.700 -0.017 0.000 2.409 249 N HA -0.052 4.688 4.740 -0.000 0.000 0.179 249 N C 0.756 176.256 175.510 -0.017 0.000 1.032 249 N CA 0.854 53.897 53.050 -0.011 0.000 0.898 249 N CB -0.085 38.400 38.487 -0.005 0.000 0.971 249 N HN 0.352 nan 8.380 nan 0.000 0.441 250 T N -2.260 112.280 114.554 -0.023 0.000 2.823 250 T HA 0.525 4.875 4.350 -0.000 0.000 0.279 250 T C -0.115 174.552 174.700 -0.055 0.000 0.998 250 T CA -0.797 61.276 62.100 -0.044 0.000 0.994 250 T CB 1.907 70.756 68.868 -0.032 0.000 0.960 250 T HN -0.197 nan 8.240 nan 0.000 0.448 251 T N 3.246 117.741 114.554 -0.098 0.000 2.829 251 T HA 0.520 4.870 4.350 -0.000 0.000 0.282 251 T C -0.305 174.270 174.700 -0.209 0.000 0.990 251 T CA -0.620 61.430 62.100 -0.083 0.000 1.028 251 T CB 1.236 70.086 68.868 -0.031 0.000 0.951 251 T HN 0.671 nan 8.240 nan 0.000 0.460 252 E N 1.153 121.313 120.200 -0.068 0.000 2.212 252 E HA 0.514 4.864 4.350 -0.000 0.000 0.270 252 E C -1.127 175.509 176.600 0.060 0.000 0.956 252 E CA -0.579 55.772 56.400 -0.081 0.000 0.825 252 E CB 0.792 30.591 29.700 0.166 0.000 1.167 252 E HN 0.450 nan 8.360 nan 0.000 0.400 253 Y N 0.052 120.379 120.300 0.045 0.000 2.387 253 Y HA 0.519 5.069 4.550 -0.000 0.000 0.336 253 Y C -0.264 175.618 175.900 -0.030 0.000 1.067 253 Y CA -1.353 56.753 58.100 0.009 0.000 1.114 253 Y CB 1.184 39.642 38.460 -0.003 0.000 1.208 253 Y HN 0.143 nan 8.280 nan 0.000 0.458 254 V N 4.090 124.066 119.914 0.103 0.000 2.409 254 V HA 0.575 4.695 4.120 -0.000 0.000 0.291 254 V C -0.642 175.372 176.094 -0.134 0.000 1.020 254 V CA -0.820 61.450 62.300 -0.051 0.000 0.848 254 V CB 1.527 33.321 31.823 -0.048 0.000 0.990 254 V HN 0.529 nan 8.190 nan 0.000 0.430 255 V N 3.453 123.222 119.914 -0.241 0.000 2.588 255 V HA 0.741 4.861 4.120 -0.000 0.000 0.304 255 V C 0.606 176.485 176.094 -0.357 0.000 1.042 255 V CA -0.505 61.544 62.300 -0.419 0.000 0.877 255 V CB 2.052 33.334 31.823 -0.902 0.000 0.996 255 V HN 0.913 nan 8.190 nan 0.000 0.425 256 G N 2.592 111.240 108.800 -0.253 0.000 2.338 256 G HA2 0.605 4.565 3.960 -0.000 0.000 0.298 256 G HA3 0.605 4.565 3.960 -0.000 0.000 0.298 256 G C -0.183 174.666 174.900 -0.085 0.000 1.140 256 G CA -0.109 44.906 45.100 -0.141 0.000 0.860 256 G HN 1.171 nan 8.290 nan 0.000 0.470 257 A N 4.688 127.506 122.820 -0.003 0.000 2.842 257 A HA 0.653 4.973 4.320 -0.000 0.000 0.339 257 A C -1.473 176.160 177.584 0.081 0.000 1.177 257 A CA -1.265 50.858 52.037 0.142 0.000 0.797 257 A CB 1.467 20.661 19.000 0.323 0.000 1.094 257 A HN 0.449 nan 8.150 nan 0.000 0.474 258 P HA -0.071 nan 4.420 nan 0.000 0.230 258 P C 0.948 178.010 177.300 -0.396 0.000 1.158 258 P CA 1.503 64.392 63.100 -0.351 0.000 0.769 258 P CB 0.047 31.199 31.700 -0.913 0.000 0.807 259 T N -6.956 107.466 114.554 -0.220 0.000 3.182 259 T HA 0.133 4.483 4.350 -0.000 0.000 0.277 259 T C -0.017 174.629 174.700 -0.090 0.000 1.013 259 T CA -0.775 61.216 62.100 -0.183 0.000 0.900 259 T CB -0.860 67.856 68.868 -0.254 0.000 1.098 259 T HN -0.061 nan 8.240 nan 0.000 0.543 260 W N 2.509 123.709 121.300 -0.166 0.000 2.209 260 W HA 0.373 5.033 4.660 -0.000 0.000 0.344 260 W C 0.760 177.158 176.519 -0.202 0.000 1.285 260 W CA 1.165 58.392 57.345 -0.195 0.000 1.267 260 W CB 0.232 29.602 29.460 -0.151 0.000 1.167 260 W HN 0.333 nan 8.180 nan 0.000 0.574 261 S N 6.434 121.424 115.700 -1.184 0.000 3.527 261 S HA -0.239 4.231 4.470 -0.000 0.000 0.409 261 S C -0.010 174.467 174.600 -0.206 0.000 0.900 261 S CA 0.797 58.404 58.200 -0.989 0.000 1.320 261 S CB -1.563 60.908 63.200 -1.215 0.000 0.915 261 S HN 0.960 nan 8.310 nan 0.000 0.575 262 W N -0.093 121.016 121.300 -0.318 0.000 6.111 262 W HA -0.331 4.329 4.660 -0.000 0.000 0.409 262 W C 1.243 177.694 176.519 -0.113 0.000 1.586 262 W CA 1.387 58.625 57.345 -0.179 0.000 1.027 262 W CB -3.049 26.313 29.460 -0.164 0.000 2.784 262 W HN 1.756 nan 8.180 nan 0.000 1.485 263 T N -4.437 110.119 114.554 0.003 0.000 5.334 263 T HA -0.378 3.972 4.350 -0.000 0.000 0.288 263 T C 0.798 175.540 174.700 0.069 0.000 1.733 263 T CA 1.425 63.543 62.100 0.030 0.000 2.925 263 T CB -1.631 67.284 68.868 0.078 0.000 1.649 263 T HN 0.362 nan 8.240 nan 0.000 1.007 264 L N 1.612 122.880 121.223 0.076 0.000 2.093 264 L HA 0.471 4.811 4.340 -0.000 0.000 0.208 264 L C 1.620 178.559 176.870 0.114 0.000 1.085 264 L CA 2.849 57.745 54.840 0.093 0.000 0.755 264 L CB -1.026 41.090 42.059 0.095 0.000 0.904 264 L HN 1.664 nan 8.230 nan 0.000 0.435 265 G N -1.420 107.484 108.800 0.174 0.000 2.733 265 G HA2 0.365 4.324 3.960 -0.000 0.000 0.686 265 G HA3 0.365 4.324 3.960 -0.000 0.000 0.686 265 G C -0.593 174.464 174.900 0.262 0.000 1.373 265 G CA -0.272 44.959 45.100 0.219 0.000 0.838 265 G HN 1.216 nan 8.290 nan 0.000 0.588 266 A N -0.525 122.457 122.820 0.269 0.000 2.597 266 A HA 0.941 5.261 4.320 -0.000 0.000 0.292 266 A C -0.851 176.791 177.584 0.096 0.000 1.057 266 A CA 0.155 52.238 52.037 0.076 0.000 0.674 266 A CB 1.745 20.438 19.000 -0.513 0.000 1.278 266 A HN 2.175 nan 8.150 nan 0.000 0.416 267 V N 0.974 120.918 119.914 0.050 0.000 2.709 267 V HA 0.592 4.712 4.120 -0.000 0.000 0.308 267 V C -0.517 175.485 176.094 -0.155 0.000 1.062 267 V CA -0.444 61.803 62.300 -0.087 0.000 0.901 267 V CB 1.894 33.642 31.823 -0.125 0.000 1.003 267 V HN 0.918 nan 8.190 nan 0.000 0.425 268 E N 3.864 123.977 120.200 -0.145 0.000 2.266 268 E HA 0.608 4.958 4.350 -0.000 0.000 0.268 268 E C -1.378 175.170 176.600 -0.087 0.000 0.879 268 E CA -0.717 55.637 56.400 -0.076 0.000 0.762 268 E CB 3.037 32.797 29.700 0.100 0.000 1.199 268 E HN 0.508 nan 8.360 nan 0.000 0.422 269 I N 3.891 124.413 120.570 -0.080 0.000 2.354 269 I HA 0.358 4.527 4.170 -0.000 0.000 0.292 269 I C -0.528 175.580 176.117 -0.015 0.000 0.989 269 I CA -0.508 60.730 61.300 -0.103 0.000 1.188 269 I CB 0.683 38.557 38.000 -0.211 0.000 1.342 269 I HN 0.248 nan 8.210 nan 0.000 0.457 270 L N 4.684 125.933 121.223 0.043 0.000 2.323 270 L HA 0.507 4.847 4.340 -0.000 0.000 0.265 270 L C -0.494 176.351 176.870 -0.042 0.000 1.012 270 L CA -1.089 53.801 54.840 0.082 0.000 0.820 270 L CB 1.812 44.028 42.059 0.262 0.000 1.334 270 L HN 0.555 nan 8.230 nan 0.000 0.427 271 D N -0.834 119.534 120.400 -0.054 0.000 2.433 271 D HA 0.053 4.693 4.640 -0.000 0.000 0.255 271 D C 0.934 176.986 176.300 -0.413 0.000 1.226 271 D CA -0.291 53.611 54.000 -0.163 0.000 1.015 271 D CB 0.759 41.548 40.800 -0.017 0.000 1.091 271 D HN 0.517 nan 8.370 nan 0.000 0.527 272 S N -1.574 113.778 115.700 -0.580 0.000 2.603 272 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 272 S C 0.826 174.916 174.600 -0.851 0.000 0.972 272 S CA 0.155 57.813 58.200 -0.902 0.000 0.935 272 S CB -0.806 61.941 63.200 -0.754 0.000 0.769 272 S HN 0.530 nan 8.310 nan 0.000 0.536 273 Y N 0.113 120.235 120.300 -0.297 0.000 2.571 273 Y HA 0.351 4.901 4.550 -0.000 0.000 0.275 273 Y C -0.228 175.729 175.900 0.094 0.000 1.179 273 Y CA -1.149 56.887 58.100 -0.107 0.000 1.242 273 Y CB -0.663 37.818 38.460 0.035 0.000 1.126 273 Y HN 0.153 nan 8.280 nan 0.000 0.524 274 Y N -1.405 119.032 120.300 0.229 0.000 4.409 274 Y HA -0.302 4.248 4.550 -0.000 0.000 0.228 274 Y C 0.123 176.198 175.900 0.291 0.000 1.108 274 Y CA -0.233 58.024 58.100 0.263 0.000 1.955 274 Y CB -2.336 36.206 38.460 0.136 0.000 1.615 274 Y HN 0.211 nan 8.280 nan 0.000 0.665 275 Q N 0.942 120.941 119.800 0.331 0.000 2.267 275 Q HA 0.314 4.654 4.340 -0.000 0.000 0.255 275 Q C 0.614 176.710 176.000 0.161 0.000 0.923 275 Q CA -0.538 55.404 55.803 0.233 0.000 0.925 275 Q CB 1.247 30.082 28.738 0.162 0.000 1.195 275 Q HN 0.423 nan 8.270 nan 0.000 0.417 276 R N 2.760 123.344 120.500 0.141 0.000 2.442 276 R HA 0.136 4.476 4.340 -0.000 0.000 0.291 276 R C 0.543 176.841 176.300 -0.004 0.000 1.069 276 R CA 0.121 56.280 56.100 0.099 0.000 1.022 276 R CB 0.308 30.678 30.300 0.117 0.000 0.976 276 R HN 0.656 nan 8.270 nan 0.000 0.443 277 L N 2.661 123.826 121.223 -0.096 0.000 2.362 277 L HA 0.224 4.564 4.340 -0.000 0.000 0.204 277 L C 0.094 176.654 176.870 -0.516 0.000 1.060 277 L CA 0.229 54.877 54.840 -0.321 0.000 0.827 277 L CB 0.175 41.994 42.059 -0.399 0.000 1.027 277 L HN 0.702 nan 8.230 nan 0.000 0.474 278 H N -1.131 117.913 119.070 -0.042 0.000 2.996 278 H HA 0.504 5.060 4.556 -0.000 0.000 0.368 278 H C -1.041 174.215 175.328 -0.119 0.000 1.185 278 H CA -0.715 55.281 56.048 -0.085 0.000 1.160 278 H CB 2.177 31.855 29.762 -0.141 0.000 1.820 278 H HN -0.143 nan 8.280 nan 0.000 0.547 279 R N 2.843 123.337 120.500 -0.009 0.000 2.561 279 R HA 0.473 4.813 4.340 -0.000 0.000 0.297 279 R C -1.655 174.538 176.300 -0.178 0.000 0.969 279 R CA -0.718 55.300 56.100 -0.137 0.000 0.879 279 R CB 1.067 31.246 30.300 -0.201 0.000 1.178 279 R HN 0.572 nan 8.270 nan 0.000 0.445 280 L N 5.179 126.266 121.223 -0.227 0.000 2.287 280 L HA 0.556 4.896 4.340 -0.000 0.000 0.287 280 L C 0.124 176.853 176.870 -0.235 0.000 1.022 280 L CA -0.859 53.840 54.840 -0.236 0.000 0.814 280 L CB 1.714 43.576 42.059 -0.329 0.000 1.217 280 L HN 0.542 nan 8.230 nan 0.000 0.420 281 R N 1.285 121.600 120.500 -0.308 0.000 2.500 281 R HA 0.492 4.832 4.340 -0.000 0.000 0.277 281 R C 0.458 176.240 176.300 -0.863 0.000 1.026 281 R CA -0.565 55.318 56.100 -0.361 0.000 1.058 281 R CB 1.155 31.379 30.300 -0.127 0.000 1.078 281 R HN 0.757 nan 8.270 nan 0.000 0.509 282 G N 0.103 108.383 108.800 -0.867 0.000 2.636 282 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.246 282 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.246 282 G C 0.176 174.804 174.900 -0.452 0.000 1.216 282 G CA -0.261 44.207 45.100 -1.053 0.000 0.854 282 G HN 0.812 nan 8.290 nan 0.000 0.572 283 E N -1.174 118.890 120.200 -0.227 0.000 2.251 283 E HA 0.064 4.414 4.350 -0.000 0.000 0.194 283 E C 0.734 177.419 176.600 0.143 0.000 0.964 283 E CA 0.193 56.608 56.400 0.026 0.000 0.868 283 E CB 0.197 30.014 29.700 0.195 0.000 0.828 283 E HN 0.485 nan 8.360 nan 0.000 0.481 284 Q N 0.785 120.706 119.800 0.202 0.000 2.271 284 Q HA 0.274 4.614 4.340 -0.000 0.000 0.268 284 Q C -1.227 174.871 176.000 0.163 0.000 1.021 284 Q CA -0.517 55.402 55.803 0.193 0.000 0.802 284 Q CB 1.609 30.497 28.738 0.251 0.000 1.282 284 Q HN 0.096 nan 8.270 nan 0.000 0.431 285 M N 2.514 122.180 119.600 0.111 0.000 2.248 285 M HA 0.127 4.607 4.480 -0.000 0.000 0.345 285 M C 0.908 177.290 176.300 0.137 0.000 1.243 285 M CA 1.563 56.929 55.300 0.111 0.000 1.090 285 M CB 0.515 33.165 32.600 0.083 0.000 1.683 285 M HN 1.005 nan 8.290 nan 0.000 0.450 286 A N 0.904 123.824 122.820 0.166 0.000 3.383 286 A HA -0.192 4.128 4.320 -0.000 0.000 0.264 286 A C 1.477 179.236 177.584 0.292 0.000 1.154 286 A CA 1.258 53.428 52.037 0.222 0.000 1.179 286 A CB -2.527 16.577 19.000 0.173 0.000 1.133 286 A HN 1.010 nan 8.150 nan 0.000 0.933 287 S N -2.211 113.666 115.700 0.295 0.000 2.561 287 S HA 0.170 4.640 4.470 -0.000 0.000 0.225 287 S C 0.704 175.573 174.600 0.449 0.000 0.977 287 S CA 1.144 59.564 58.200 0.367 0.000 0.926 287 S CB -0.544 62.932 63.200 0.459 0.000 0.769 287 S HN 1.653 nan 8.310 nan 0.000 0.533 288 Y N -0.010 120.430 120.300 0.233 0.000 3.477 288 Y HA -0.247 4.303 4.550 -0.000 0.000 0.216 288 Y C 0.059 176.108 175.900 0.248 0.000 1.296 288 Y CA 0.116 58.335 58.100 0.199 0.000 1.535 288 Y CB -2.302 36.245 38.460 0.146 0.000 1.482 288 Y HN 0.564 nan 8.280 nan 0.000 0.597 289 F N 1.367 121.405 119.950 0.146 0.000 2.557 289 F HA 0.356 4.883 4.527 -0.000 0.000 0.384 289 F C 1.217 177.038 175.800 0.035 0.000 1.057 289 F CA 1.681 59.748 58.000 0.111 0.000 1.169 289 F CB 0.372 39.396 39.000 0.039 0.000 1.070 289 F HN 0.361 nan 8.300 nan 0.000 0.554 290 G N 4.306 112.954 108.800 -0.253 0.000 2.184 290 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.206 290 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.206 290 G C 1.266 176.162 174.900 -0.006 0.000 0.995 290 G CA 0.191 45.191 45.100 -0.166 0.000 0.651 290 G HN 0.816 nan 8.290 nan 0.000 0.511 291 H N 1.392 120.469 119.070 0.013 0.000 2.387 291 H HA 0.042 4.598 4.556 -0.000 0.000 0.299 291 H C 1.201 176.611 175.328 0.136 0.000 1.099 291 H CA 2.414 58.547 56.048 0.141 0.000 1.315 291 H CB 0.139 30.040 29.762 0.231 0.000 1.380 291 H HN 0.834 nan 8.280 nan 0.000 0.513 292 S N -0.028 115.755 115.700 0.138 0.000 2.546 292 S HA 0.571 5.041 4.470 -0.000 0.000 0.274 292 S C -0.707 173.876 174.600 -0.028 0.000 1.121 292 S CA -0.313 57.911 58.200 0.040 0.000 0.887 292 S CB 2.537 65.791 63.200 0.090 0.000 1.094 292 S HN 0.255 nan 8.310 nan 0.000 0.474 293 V N -1.543 118.345 119.914 -0.044 0.000 2.971 293 V HA 1.052 5.172 4.120 -0.000 0.000 0.309 293 V C -0.380 175.697 176.094 -0.028 0.000 1.130 293 V CA -0.709 61.560 62.300 -0.052 0.000 0.964 293 V CB 0.959 32.737 31.823 -0.074 0.000 1.029 293 V HN 1.745 nan 8.190 nan 0.000 0.427 294 A N 2.405 125.222 122.820 -0.005 0.000 2.549 294 A HA 0.926 5.246 4.320 -0.000 0.000 0.297 294 A C -1.302 176.303 177.584 0.034 0.000 1.061 294 A CA -0.698 51.341 52.037 0.003 0.000 0.690 294 A CB 2.252 21.250 19.000 -0.004 0.000 1.287 294 A HN 1.529 nan 8.150 nan 0.000 0.402 295 V N 1.201 121.116 119.914 0.003 0.000 2.483 295 V HA 0.852 4.972 4.120 -0.000 0.000 0.297 295 V C -0.124 175.873 176.094 -0.162 0.000 1.027 295 V CA -0.069 62.217 62.300 -0.025 0.000 0.855 295 V CB 1.541 33.347 31.823 -0.029 0.000 0.995 295 V HN 1.161 nan 8.190 nan 0.000 0.424 296 T N 2.435 116.927 114.554 -0.103 0.000 2.977 296 T HA 0.266 4.616 4.350 -0.000 0.000 0.345 296 T C -1.951 172.791 174.700 0.071 0.000 1.562 296 T CA -0.559 61.502 62.100 -0.065 0.000 1.090 296 T CB 1.749 70.613 68.868 -0.006 0.000 1.383 296 T HN 0.770 nan 8.240 nan 0.000 0.484 297 D N 2.410 122.904 120.400 0.157 0.000 2.365 297 D HA 0.314 4.954 4.640 -0.000 0.000 0.237 297 D C 1.472 177.847 176.300 0.125 0.000 1.190 297 D CA -0.160 53.929 54.000 0.150 0.000 0.867 297 D CB 0.860 41.743 40.800 0.139 0.000 1.050 297 D HN 0.377 nan 8.370 nan 0.000 0.491 298 V N 1.866 121.853 119.914 0.122 0.000 3.471 298 V HA 0.114 4.234 4.120 -0.000 0.000 0.258 298 V C 1.122 177.320 176.094 0.173 0.000 1.192 298 V CA 0.548 62.925 62.300 0.129 0.000 1.116 298 V CB -0.433 31.443 31.823 0.088 0.000 0.792 298 V HN 0.568 nan 8.190 nan 0.000 0.459 299 N N 0.978 119.782 118.700 0.173 0.000 2.238 299 N HA 0.216 4.956 4.740 -0.000 0.000 0.222 299 N C 1.335 177.056 175.510 0.352 0.000 1.133 299 N CA 0.394 53.572 53.050 0.214 0.000 0.854 299 N CB 0.350 38.895 38.487 0.096 0.000 1.041 299 N HN 0.797 nan 8.380 nan 0.000 0.510 300 G N 1.960 110.925 108.800 0.276 0.000 2.225 300 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.267 300 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.267 300 G C 0.058 174.995 174.900 0.061 0.000 1.024 300 G CA 0.680 45.845 45.100 0.109 0.000 0.784 300 G HN 0.658 nan 8.290 nan 0.000 0.507 301 D N -1.511 118.932 120.400 0.072 0.000 2.363 301 D HA 0.388 5.028 4.640 -0.000 0.000 0.214 301 D C 1.802 178.103 176.300 0.001 0.000 1.093 301 D CA 0.470 54.493 54.000 0.038 0.000 0.837 301 D CB -0.375 40.457 40.800 0.054 0.000 0.948 301 D HN 1.412 nan 8.370 nan 0.000 0.507 302 G N 0.586 109.377 108.800 -0.014 0.000 2.253 302 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.251 302 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.251 302 G C 0.305 175.138 174.900 -0.111 0.000 0.998 302 G CA -0.077 44.987 45.100 -0.061 0.000 0.621 302 G HN 0.445 nan 8.290 nan 0.000 0.524 303 R N 0.776 121.235 120.500 -0.068 0.000 2.254 303 R HA 0.435 4.775 4.340 -0.000 0.000 0.318 303 R C -0.062 176.205 176.300 -0.055 0.000 1.031 303 R CA -0.637 55.403 56.100 -0.100 0.000 0.905 303 R CB 0.550 30.832 30.300 -0.030 0.000 1.050 303 R HN 0.553 nan 8.270 nan 0.000 0.456 304 H N 1.586 120.525 119.070 -0.217 0.000 2.928 304 H HA -0.006 4.550 4.556 -0.000 0.000 0.338 304 H C -0.212 175.039 175.328 -0.127 0.000 1.047 304 H CA 0.012 55.906 56.048 -0.257 0.000 1.435 304 H CB 0.733 30.172 29.762 -0.539 0.000 1.428 304 H HN 0.433 nan 8.280 nan 0.000 0.590 305 D N 2.129 122.635 120.400 0.177 0.000 2.326 305 D HA 0.218 4.858 4.640 -0.000 0.000 0.248 305 D C -0.625 175.873 176.300 0.331 0.000 1.001 305 D CA -0.707 53.453 54.000 0.267 0.000 0.961 305 D CB 2.388 43.299 40.800 0.184 0.000 1.183 305 D HN 0.121 nan 8.370 nan 0.000 0.502 306 L N 0.886 122.329 121.223 0.367 0.000 2.322 306 L HA 0.450 4.790 4.340 -0.000 0.000 0.281 306 L C -1.496 175.543 176.870 0.282 0.000 1.014 306 L CA -0.455 54.568 54.840 0.305 0.000 0.815 306 L CB 1.152 43.331 42.059 0.200 0.000 1.247 306 L HN 0.256 nan 8.230 nan 0.000 0.421 307 L N 5.729 127.054 121.223 0.170 0.000 2.333 307 L HA 0.698 5.038 4.340 -0.000 0.000 0.280 307 L C -0.889 176.028 176.870 0.078 0.000 1.004 307 L CA -0.633 54.278 54.840 0.118 0.000 0.820 307 L CB 1.984 44.068 42.059 0.040 0.000 1.247 307 L HN 0.324 nan 8.230 nan 0.000 0.416 308 V N 1.691 121.663 119.914 0.097 0.000 2.540 308 V HA 0.696 4.816 4.120 -0.000 0.000 0.302 308 V C 0.389 176.470 176.094 -0.022 0.000 1.035 308 V CA -0.634 61.616 62.300 -0.083 0.000 0.873 308 V CB 1.770 33.369 31.823 -0.373 0.000 0.992 308 V HN 0.817 nan 8.190 nan 0.000 0.428 309 G N 2.464 111.228 108.800 -0.060 0.000 2.356 309 G HA2 0.631 4.591 3.960 -0.000 0.000 0.322 309 G HA3 0.631 4.591 3.960 -0.000 0.000 0.322 309 G C -0.319 174.641 174.900 0.099 0.000 1.125 309 G CA -0.281 44.843 45.100 0.039 0.000 0.885 309 G HN 1.145 nan 8.290 nan 0.000 0.467 310 A N 4.459 127.428 122.820 0.248 0.000 2.802 310 A HA 0.661 4.981 4.320 -0.000 0.000 0.344 310 A C -1.519 176.257 177.584 0.320 0.000 1.215 310 A CA -1.317 50.938 52.037 0.363 0.000 0.821 310 A CB 1.440 20.809 19.000 0.615 0.000 1.099 310 A HN 0.426 nan 8.150 nan 0.000 0.479 311 P HA -0.060 nan 4.420 nan 0.000 0.230 311 P C 0.652 178.075 177.300 0.206 0.000 1.158 311 P CA 0.890 64.074 63.100 0.141 0.000 0.769 311 P CB 0.227 31.880 31.700 -0.079 0.000 0.807 312 L N -2.388 118.982 121.223 0.246 0.000 2.910 312 L HA 0.242 4.582 4.340 -0.000 0.000 0.252 312 L C 0.681 177.701 176.870 0.249 0.000 1.195 312 L CA -0.891 54.087 54.840 0.230 0.000 1.003 312 L CB -0.517 41.662 42.059 0.200 0.000 1.328 312 L HN -0.112 nan 8.230 nan 0.000 0.540 313 Y N 2.193 122.616 120.300 0.205 0.000 2.717 313 Y HA 0.030 4.580 4.550 -0.000 0.000 0.330 313 Y C 0.364 176.343 175.900 0.132 0.000 1.217 313 Y CA 0.489 58.703 58.100 0.189 0.000 1.506 313 Y CB 0.384 38.968 38.460 0.207 0.000 1.268 313 Y HN 0.064 nan 8.280 nan 0.000 0.561 314 M N 6.867 126.078 119.600 -0.648 0.000 2.061 314 M HA 0.184 4.664 4.480 -0.000 0.000 0.346 314 M C -0.357 175.552 176.300 -0.651 0.000 1.112 314 M CA -0.266 54.773 55.300 -0.435 0.000 1.021 314 M CB 1.125 33.578 32.600 -0.245 0.000 1.530 314 M HN 0.688 nan 8.290 nan 0.000 0.437 315 E N 1.823 121.888 120.200 -0.224 0.000 2.343 315 E HA 0.224 4.574 4.350 -0.000 0.000 0.269 315 E C -0.731 175.849 176.600 -0.034 0.000 1.047 315 E CA -0.254 56.147 56.400 0.001 0.000 0.874 315 E CB 1.085 30.852 29.700 0.112 0.000 1.033 315 E HN 0.548 nan 8.360 nan 0.000 0.409 316 S N 3.541 119.250 115.700 0.015 0.000 2.531 316 S HA 0.245 4.715 4.470 -0.000 0.000 0.279 316 S C -0.063 174.538 174.600 0.002 0.000 1.305 316 S CA -0.545 57.656 58.200 0.002 0.000 1.058 316 S CB 0.584 63.798 63.200 0.023 0.000 0.899 316 S HN 0.364 nan 8.310 nan 0.000 0.493 317 R N 1.020 121.514 120.500 -0.010 0.000 2.943 317 R HA 0.668 5.008 4.340 -0.000 0.000 0.246 317 R C 0.064 176.359 176.300 -0.007 0.000 1.201 317 R CA -1.019 55.075 56.100 -0.010 0.000 1.056 317 R CB 0.692 30.980 30.300 -0.020 0.000 1.243 317 R HN 0.649 nan 8.270 nan 0.000 0.498 318 A N 0.786 123.602 122.820 -0.007 0.000 2.466 318 A HA 0.144 4.464 4.320 -0.000 0.000 0.238 318 A C -0.273 177.308 177.584 -0.006 0.000 1.074 318 A CA 0.311 52.345 52.037 -0.005 0.000 0.774 318 A CB -0.090 18.907 19.000 -0.005 0.000 1.015 318 A HN 0.780 nan 8.150 nan 0.000 0.498 319 D N 0.459 120.856 120.400 -0.004 0.000 2.739 319 D HA -0.156 4.484 4.640 -0.000 0.000 0.240 319 D C 0.188 176.486 176.300 -0.004 0.000 1.114 319 D CA 1.142 55.140 54.000 -0.003 0.000 0.695 319 D CB -1.016 39.782 40.800 -0.004 0.000 1.078 319 D HN 0.845 nan 8.370 nan 0.000 0.434 320 R N -1.978 118.520 120.500 -0.003 0.000 3.741 320 R HA -0.250 4.090 4.340 -0.000 0.000 0.292 320 R C 0.421 176.717 176.300 -0.007 0.000 1.176 320 R CA 1.306 57.404 56.100 -0.004 0.000 0.794 320 R CB -1.389 28.910 30.300 -0.002 0.000 1.213 320 R HN 0.413 nan 8.270 nan 0.000 0.494 321 K N 0.514 120.908 120.400 -0.010 0.000 2.132 321 K HA 0.647 4.967 4.320 -0.000 0.000 0.241 321 K C 0.115 176.700 176.600 -0.025 0.000 1.000 321 K CA -0.620 55.658 56.287 -0.015 0.000 0.911 321 K CB 0.927 33.418 32.500 -0.015 0.000 1.093 321 K HN -0.049 nan 8.250 nan 0.000 0.460 322 L N 0.651 121.854 121.223 -0.033 0.000 2.388 322 L HA 0.645 4.985 4.340 -0.000 0.000 0.264 322 L C -1.178 175.656 176.870 -0.061 0.000 0.998 322 L CA -0.906 53.902 54.840 -0.053 0.000 0.817 322 L CB 2.230 44.253 42.059 -0.060 0.000 1.338 322 L HN 0.683 nan 8.230 nan 0.000 0.414 323 A N 1.578 124.351 122.820 -0.079 0.000 2.385 323 A HA 0.397 4.717 4.320 -0.000 0.000 0.290 323 A C -0.788 176.741 177.584 -0.092 0.000 1.094 323 A CA -0.482 51.496 52.037 -0.098 0.000 0.729 323 A CB 1.281 20.227 19.000 -0.091 0.000 1.194 323 A HN 0.712 nan 8.150 nan 0.000 0.442 324 E N 2.207 122.349 120.200 -0.097 0.000 2.220 324 E HA 0.291 4.641 4.350 -0.000 0.000 0.272 324 E C 0.480 177.086 176.600 0.009 0.000 1.099 324 E CA 0.337 56.734 56.400 -0.004 0.000 0.907 324 E CB 0.536 30.309 29.700 0.121 0.000 1.022 324 E HN 0.775 nan 8.360 nan 0.000 0.428 325 V N 1.304 121.270 119.914 0.087 0.000 3.368 325 V HA 0.457 4.577 4.120 -0.000 0.000 0.255 325 V C 0.648 176.876 176.094 0.223 0.000 1.466 325 V CA 0.427 62.796 62.300 0.116 0.000 1.095 325 V CB -0.022 31.834 31.823 0.057 0.000 0.899 325 V HN 0.816 nan 8.190 nan 0.000 0.440 326 G N 0.819 109.795 108.800 0.294 0.000 2.692 326 G HA2 0.069 4.029 3.960 -0.000 0.000 0.686 326 G HA3 0.069 4.029 3.960 -0.000 0.000 0.686 326 G C -0.699 174.423 174.900 0.371 0.000 1.243 326 G CA -0.132 45.190 45.100 0.370 0.000 0.782 326 G HN 0.940 nan 8.290 nan 0.000 0.625 327 R N -0.386 120.301 120.500 0.312 0.000 2.626 327 R HA 0.686 5.026 4.340 -0.000 0.000 0.274 327 R C -1.237 175.074 176.300 0.019 0.000 1.031 327 R CA -0.820 55.306 56.100 0.043 0.000 0.898 327 R CB 2.143 32.168 30.300 -0.458 0.000 1.222 327 R HN 0.828 nan 8.270 nan 0.000 0.455 328 V N 4.144 124.027 119.914 -0.052 0.000 2.555 328 V HA 0.507 4.627 4.120 -0.000 0.000 0.302 328 V C -1.262 174.666 176.094 -0.277 0.000 1.038 328 V CA -0.616 61.636 62.300 -0.081 0.000 0.887 328 V CB 1.657 33.434 31.823 -0.076 0.000 0.991 328 V HN 0.633 nan 8.190 nan 0.000 0.434 329 Y N 4.275 124.524 120.300 -0.084 0.000 2.364 329 Y HA 0.675 5.225 4.550 -0.000 0.000 0.340 329 Y C -0.251 175.495 175.900 -0.256 0.000 0.975 329 Y CA -0.837 57.151 58.100 -0.187 0.000 1.089 329 Y CB 1.826 40.240 38.460 -0.076 0.000 1.192 329 Y HN 0.506 nan 8.280 nan 0.000 0.454 330 L N 4.463 125.538 121.223 -0.247 0.000 2.296 330 L HA 0.636 4.976 4.340 -0.000 0.000 0.286 330 L C -1.815 174.834 176.870 -0.367 0.000 1.023 330 L CA -0.671 54.060 54.840 -0.183 0.000 0.812 330 L CB 0.207 42.192 42.059 -0.123 0.000 1.223 330 L HN 0.413 nan 8.230 nan 0.000 0.421 331 F N 5.815 125.813 119.950 0.080 0.000 2.403 331 F HA 0.472 4.999 4.527 -0.000 0.000 0.355 331 F C -0.281 175.573 175.800 0.089 0.000 1.119 331 F CA -0.612 57.432 58.000 0.074 0.000 1.007 331 F CB 1.156 40.190 39.000 0.056 0.000 1.194 331 F HN 0.221 nan 8.300 nan 0.000 0.443 332 L N 3.312 124.656 121.223 0.202 0.000 2.331 332 L HA 0.278 4.618 4.340 -0.000 0.000 0.278 332 L C 0.373 177.353 176.870 0.184 0.000 1.106 332 L CA -0.474 54.465 54.840 0.166 0.000 0.824 332 L CB 0.977 43.097 42.059 0.102 0.000 1.142 332 L HN 0.621 nan 8.230 nan 0.000 0.443 333 Q N 5.830 125.746 119.800 0.193 0.000 2.286 333 Q HA 0.201 4.541 4.340 -0.000 0.000 0.267 333 Q C -2.174 173.902 176.000 0.127 0.000 1.028 333 Q CA -1.456 54.458 55.803 0.184 0.000 0.901 333 Q CB 0.999 29.852 28.738 0.191 0.000 1.183 333 Q HN 0.303 nan 8.270 nan 0.000 0.392 334 P HA 0.122 nan 4.420 nan 0.000 0.279 334 P C -0.952 176.413 177.300 0.108 0.000 1.282 334 P CA -0.274 62.899 63.100 0.121 0.000 0.788 334 P CB 0.725 32.516 31.700 0.151 0.000 1.139 335 R N -0.131 120.435 120.500 0.111 0.000 2.543 335 R HA 0.446 4.786 4.340 -0.000 0.000 0.277 335 R C 1.069 177.373 176.300 0.007 0.000 1.074 335 R CA 0.503 56.642 56.100 0.065 0.000 1.076 335 R CB -0.517 29.824 30.300 0.068 0.000 0.993 335 R HN 0.913 nan 8.270 nan 0.000 0.459 336 G N 3.284 112.050 108.800 -0.056 0.000 2.512 336 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.240 336 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.240 336 G C -1.723 173.080 174.900 -0.162 0.000 1.246 336 G CA -0.215 44.786 45.100 -0.164 0.000 0.919 336 G HN 0.549 nan 8.290 nan 0.000 0.577 337 P HA 0.215 nan 4.420 nan 0.000 0.261 337 P C 0.328 177.638 177.300 0.016 0.000 1.268 337 P CA 0.164 63.205 63.100 -0.098 0.000 0.833 337 P CB 0.007 31.651 31.700 -0.093 0.000 1.231 338 H N 1.373 120.507 119.070 0.106 0.000 2.822 338 H HA 0.301 4.857 4.556 -0.000 0.000 0.373 338 H C 0.738 176.135 175.328 0.115 0.000 1.223 338 H CA -0.359 55.748 56.048 0.098 0.000 1.436 338 H CB 0.245 30.045 29.762 0.062 0.000 1.439 338 H HN 0.065 nan 8.280 nan 0.000 0.618 339 A N 2.088 125.048 122.820 0.234 0.000 2.440 339 A HA 0.219 4.539 4.320 -0.000 0.000 0.251 339 A C -0.041 177.496 177.584 -0.079 0.000 1.089 339 A CA -0.602 51.478 52.037 0.072 0.000 0.779 339 A CB -0.138 18.933 19.000 0.119 0.000 1.022 339 A HN 0.431 nan 8.150 nan 0.000 0.492 340 L N 3.275 124.287 121.223 -0.352 0.000 2.584 340 L HA 0.222 4.562 4.340 -0.000 0.000 0.272 340 L C 1.383 178.236 176.870 -0.028 0.000 1.195 340 L CA 1.381 56.118 54.840 -0.173 0.000 0.920 340 L CB -0.166 41.713 42.059 -0.300 0.000 1.173 340 L HN 0.906 nan 8.230 nan 0.000 0.489 341 G N 2.472 111.321 108.800 0.081 0.000 2.873 341 G HA2 0.530 4.490 3.960 -0.000 0.000 0.170 341 G HA3 0.530 4.490 3.960 -0.000 0.000 0.170 341 G C -0.033 174.982 174.900 0.192 0.000 1.608 341 G CA 0.047 45.206 45.100 0.099 0.000 1.084 341 G HN 0.870 nan 8.290 nan 0.000 0.563 342 A N 0.006 122.916 122.820 0.150 0.000 2.327 342 A HA 0.595 4.915 4.320 -0.000 0.000 0.255 342 A C -2.129 175.530 177.584 0.125 0.000 1.099 342 A CA -0.726 51.406 52.037 0.158 0.000 0.801 342 A CB -0.344 18.702 19.000 0.077 0.000 1.062 342 A HN 0.397 nan 8.150 nan 0.000 0.496 343 P HA 0.146 nan 4.420 nan 0.000 0.265 343 P C 0.341 177.532 177.300 -0.181 0.000 1.193 343 P CA 0.186 63.050 63.100 -0.393 0.000 0.765 343 P CB 0.762 32.277 31.700 -0.308 0.000 0.823 344 S N 1.339 116.928 115.700 -0.186 0.000 2.461 344 S HA 0.097 4.567 4.470 -0.000 0.000 0.228 344 S C 0.477 175.014 174.600 -0.104 0.000 1.005 344 S CA 0.474 58.620 58.200 -0.090 0.000 0.942 344 S CB -0.369 62.804 63.200 -0.046 0.000 0.776 344 S HN 0.429 nan 8.310 nan 0.000 0.514 345 L N 0.412 121.540 121.223 -0.157 0.000 2.592 345 L HA 0.470 4.810 4.340 -0.000 0.000 0.258 345 L C -2.222 174.522 176.870 -0.211 0.000 0.926 345 L CA -0.414 54.333 54.840 -0.154 0.000 0.885 345 L CB 1.160 43.137 42.059 -0.137 0.000 1.380 345 L HN -0.034 nan 8.230 nan 0.000 0.415 346 L N 5.451 126.544 121.223 -0.216 0.000 2.325 346 L HA 0.599 4.939 4.340 -0.000 0.000 0.281 346 L C -0.912 175.792 176.870 -0.276 0.000 1.004 346 L CA -0.576 54.077 54.840 -0.312 0.000 0.823 346 L CB 1.648 43.515 42.059 -0.319 0.000 1.236 346 L HN 0.501 nan 8.230 nan 0.000 0.415 347 L N 3.096 124.144 121.223 -0.291 0.000 2.307 347 L HA 0.612 4.952 4.340 -0.000 0.000 0.284 347 L C -0.260 176.489 176.870 -0.201 0.000 1.023 347 L CA -0.237 54.469 54.840 -0.224 0.000 0.810 347 L CB 1.982 43.895 42.059 -0.242 0.000 1.231 347 L HN 0.567 nan 8.230 nan 0.000 0.423 348 T N 1.341 115.700 114.554 -0.326 0.000 2.841 348 T HA 0.471 4.821 4.350 -0.000 0.000 0.283 348 T C 0.350 174.673 174.700 -0.628 0.000 1.000 348 T CA -0.556 61.337 62.100 -0.344 0.000 0.977 348 T CB 1.901 70.658 68.868 -0.184 0.000 0.979 348 T HN 0.711 nan 8.240 nan 0.000 0.446 349 G N 0.745 109.195 108.800 -0.582 0.000 2.667 349 G HA2 0.394 4.353 3.960 -0.000 0.000 0.250 349 G HA3 0.394 4.353 3.960 -0.000 0.000 0.250 349 G C 0.993 175.754 174.900 -0.231 0.000 1.212 349 G CA 0.188 44.964 45.100 -0.540 0.000 0.874 349 G HN 0.816 nan 8.290 nan 0.000 0.561 350 T N -2.935 111.535 114.554 -0.139 0.000 3.019 350 T HA 0.155 4.505 4.350 -0.000 0.000 0.247 350 T C 0.984 175.670 174.700 -0.023 0.000 0.992 350 T CA 0.094 62.152 62.100 -0.069 0.000 1.036 350 T CB -0.040 68.793 68.868 -0.059 0.000 1.063 350 T HN 0.432 nan 8.240 nan 0.000 0.476 351 Q N 1.888 121.698 119.800 0.017 0.000 2.296 351 Q HA 0.461 4.801 4.340 -0.000 0.000 0.262 351 Q C -0.519 175.492 176.000 0.019 0.000 0.981 351 Q CA -0.678 55.148 55.803 0.037 0.000 0.905 351 Q CB 0.640 29.434 28.738 0.094 0.000 1.186 351 Q HN 0.453 nan 8.270 nan 0.000 0.399 352 L N 5.962 127.147 121.223 -0.063 0.000 2.540 352 L HA -0.007 4.333 4.340 -0.000 0.000 0.276 352 L C -0.629 176.158 176.870 -0.138 0.000 1.212 352 L CA 1.025 55.722 54.840 -0.239 0.000 0.893 352 L CB -0.431 41.388 42.059 -0.400 0.000 1.138 352 L HN 0.836 nan 8.230 nan 0.000 0.491 353 Y N 1.521 121.871 120.300 0.083 0.000 4.753 353 Y HA -0.244 4.306 4.550 -0.000 0.000 0.232 353 Y C 1.728 177.727 175.900 0.165 0.000 1.029 353 Y CA 0.938 59.091 58.100 0.088 0.000 1.996 353 Y CB -2.312 36.168 38.460 0.034 0.000 1.602 353 Y HN 0.684 nan 8.280 nan 0.000 0.621 354 G N 0.077 109.053 108.800 0.293 0.000 2.534 354 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.217 354 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.217 354 G C 0.921 176.036 174.900 0.357 0.000 1.128 354 G CA 0.430 45.727 45.100 0.328 0.000 0.784 354 G HN 0.488 nan 8.290 nan 0.000 0.542 355 R N -1.500 119.195 120.500 0.325 0.000 3.333 355 R HA -0.200 4.140 4.340 -0.000 0.000 0.256 355 R C -0.240 176.199 176.300 0.232 0.000 1.010 355 R CA 0.250 56.511 56.100 0.269 0.000 0.680 355 R CB -2.428 28.046 30.300 0.290 0.000 1.102 355 R HN 0.402 nan 8.270 nan 0.000 0.440 356 F N 0.995 121.019 119.950 0.123 0.000 2.578 356 F HA 0.259 4.786 4.527 -0.000 0.000 0.381 356 F C 1.480 177.323 175.800 0.072 0.000 1.069 356 F CA 1.709 59.767 58.000 0.097 0.000 1.231 356 F CB 0.692 39.751 39.000 0.098 0.000 1.086 356 F HN 0.388 nan 8.300 nan 0.000 0.564 357 G N 3.055 111.596 108.800 -0.431 0.000 2.148 357 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.203 357 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.203 357 G C 0.973 175.809 174.900 -0.107 0.000 0.993 357 G CA 0.253 45.192 45.100 -0.267 0.000 0.661 357 G HN 0.718 nan 8.290 nan 0.000 0.518 358 S N -0.394 115.238 115.700 -0.113 0.000 2.406 358 S HA 0.482 4.952 4.470 -0.000 0.000 0.228 358 S C 1.197 175.789 174.600 -0.014 0.000 1.020 358 S CA 1.586 59.730 58.200 -0.095 0.000 0.965 358 S CB 0.151 63.304 63.200 -0.078 0.000 0.798 358 S HN 1.832 nan 8.310 nan 0.000 0.488 359 A N 0.573 123.328 122.820 -0.107 0.000 2.486 359 A HA 0.776 5.096 4.320 -0.000 0.000 0.300 359 A C -1.287 176.221 177.584 -0.126 0.000 1.048 359 A CA -0.636 51.327 52.037 -0.122 0.000 0.696 359 A CB 1.099 19.994 19.000 -0.176 0.000 1.278 359 A HN 0.248 nan 8.150 nan 0.000 0.405 360 I N 1.520 122.034 120.570 -0.093 0.000 2.497 360 I HA 0.550 4.720 4.170 -0.000 0.000 0.284 360 I C 0.138 176.228 176.117 -0.044 0.000 1.060 360 I CA -0.428 60.826 61.300 -0.076 0.000 1.071 360 I CB 2.014 39.973 38.000 -0.067 0.000 1.216 360 I HN 0.727 nan 8.210 nan 0.000 0.442 361 A N 7.770 130.574 122.820 -0.027 0.000 2.273 361 A HA 0.804 5.124 4.320 -0.000 0.000 0.315 361 A C -2.667 174.928 177.584 0.020 0.000 1.256 361 A CA -1.712 50.325 52.037 -0.001 0.000 0.851 361 A CB 0.486 19.489 19.000 0.006 0.000 1.172 361 A HN 0.334 nan 8.150 nan 0.000 0.508 362 P HA 0.104 nan 4.420 nan 0.000 0.265 362 P C 0.244 177.567 177.300 0.038 0.000 1.193 362 P CA 0.269 63.385 63.100 0.027 0.000 0.765 362 P CB 0.493 32.200 31.700 0.011 0.000 0.823 363 L N 1.762 123.010 121.223 0.042 0.000 2.693 363 L HA 0.276 4.616 4.340 -0.000 0.000 0.235 363 L C 1.389 178.272 176.870 0.023 0.000 1.127 363 L CA 0.211 55.075 54.840 0.041 0.000 0.914 363 L CB -0.549 41.540 42.059 0.049 0.000 1.193 363 L HN 0.672 nan 8.230 nan 0.000 0.502 364 G N 1.022 109.834 108.800 0.019 0.000 2.641 364 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 364 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 364 G C -0.385 174.530 174.900 0.025 0.000 1.315 364 G CA -0.137 44.968 45.100 0.009 0.000 0.907 364 G HN 0.258 nan 8.290 nan 0.000 0.572 365 D N 0.341 120.747 120.400 0.010 0.000 2.422 365 D HA 0.370 5.010 4.640 -0.000 0.000 0.227 365 D C 1.500 177.822 176.300 0.037 0.000 1.190 365 D CA -0.412 53.603 54.000 0.025 0.000 0.905 365 D CB 0.887 41.683 40.800 -0.006 0.000 1.034 365 D HN 0.398 nan 8.370 nan 0.000 0.507 366 L N 3.832 125.098 121.223 0.072 0.000 2.056 366 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 366 L C 1.511 178.486 176.870 0.176 0.000 1.078 366 L CA 1.736 56.641 54.840 0.107 0.000 0.749 366 L CB -0.092 42.017 42.059 0.084 0.000 0.901 366 L HN 0.408 nan 8.230 nan 0.000 0.433 367 D N -1.702 118.783 120.400 0.141 0.000 2.349 367 D HA -0.042 4.598 4.640 -0.000 0.000 0.214 367 D C 0.501 176.889 176.300 0.147 0.000 1.063 367 D CA -0.206 53.897 54.000 0.170 0.000 0.847 367 D CB -0.242 40.628 40.800 0.116 0.000 0.933 367 D HN 0.253 nan 8.370 nan 0.000 0.513 368 R N 0.723 121.262 120.500 0.065 0.000 3.267 368 R HA -0.131 4.209 4.340 -0.000 0.000 0.254 368 R C -0.319 175.983 176.300 0.004 0.000 0.993 368 R CA 0.967 57.054 56.100 -0.021 0.000 0.670 368 R CB -1.677 28.543 30.300 -0.133 0.000 1.125 368 R HN 0.433 nan 8.270 nan 0.000 0.434 369 D N -1.402 119.018 120.400 0.034 0.000 2.433 369 D HA 0.154 4.794 4.640 -0.000 0.000 0.211 369 D C 1.203 177.481 176.300 -0.037 0.000 1.114 369 D CA 0.636 54.663 54.000 0.045 0.000 0.837 369 D CB 0.579 41.454 40.800 0.125 0.000 0.984 369 D HN 0.419 nan 8.370 nan 0.000 0.505 370 G N -0.345 108.383 108.800 -0.120 0.000 2.201 370 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.212 370 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.212 370 G C -0.380 174.227 174.900 -0.490 0.000 0.994 370 G CA -0.164 44.737 45.100 -0.333 0.000 0.644 370 G HN 0.348 nan 8.290 nan 0.000 0.508 371 Y N 1.078 121.385 120.300 0.013 0.000 2.376 371 Y HA 0.604 5.154 4.550 -0.000 0.000 0.340 371 Y C 0.335 176.250 175.900 0.025 0.000 0.965 371 Y CA -1.271 56.841 58.100 0.021 0.000 1.078 371 Y CB 1.299 39.775 38.460 0.028 0.000 1.193 371 Y HN -0.008 nan 8.280 nan 0.000 0.452 372 N N 2.866 121.669 118.700 0.171 0.000 2.503 372 N HA 0.156 4.896 4.740 -0.000 0.000 0.267 372 N C -0.948 174.634 175.510 0.120 0.000 1.214 372 N CA 0.052 53.169 53.050 0.112 0.000 0.959 372 N CB 0.728 39.265 38.487 0.083 0.000 1.142 372 N HN 0.643 nan 8.380 nan 0.000 0.455 373 D N 0.300 120.757 120.400 0.095 0.000 2.493 373 D HA 0.558 5.198 4.640 -0.000 0.000 0.239 373 D C 0.206 176.561 176.300 0.090 0.000 1.049 373 D CA -0.354 53.707 54.000 0.101 0.000 1.008 373 D CB 2.084 42.941 40.800 0.094 0.000 1.398 373 D HN 0.472 nan 8.370 nan 0.000 0.513 374 I N -3.144 117.495 120.570 0.116 0.000 3.074 374 I HA 0.830 5.000 4.170 -0.000 0.000 0.310 374 I C -1.502 174.692 176.117 0.129 0.000 1.153 374 I CA -1.112 60.251 61.300 0.105 0.000 0.993 374 I CB 2.354 40.410 38.000 0.093 0.000 1.237 374 I HN 0.356 nan 8.210 nan 0.000 0.443 375 A N 3.820 126.689 122.820 0.081 0.000 2.342 375 A HA 0.812 5.132 4.320 -0.000 0.000 0.323 375 A C -0.979 176.626 177.584 0.034 0.000 1.125 375 A CA -0.630 51.443 52.037 0.059 0.000 0.785 375 A CB 1.624 20.620 19.000 -0.007 0.000 1.221 375 A HN 0.571 nan 8.150 nan 0.000 0.463 376 V N 1.719 121.664 119.914 0.052 0.000 2.448 376 V HA 0.664 4.784 4.120 -0.000 0.000 0.295 376 V C 0.574 176.573 176.094 -0.159 0.000 1.025 376 V CA -0.463 61.761 62.300 -0.126 0.000 0.859 376 V CB 1.359 33.001 31.823 -0.302 0.000 0.988 376 V HN 1.187 nan 8.190 nan 0.000 0.431 377 A N 3.646 126.349 122.820 -0.196 0.000 2.327 377 A HA 0.830 5.150 4.320 -0.000 0.000 0.283 377 A C 0.330 177.844 177.584 -0.116 0.000 1.127 377 A CA -0.095 51.860 52.037 -0.137 0.000 0.810 377 A CB 0.906 19.819 19.000 -0.146 0.000 1.066 377 A HN 1.439 nan 8.150 nan 0.000 0.492 378 A N 4.098 126.944 122.820 0.043 0.000 2.664 378 A HA 0.654 4.974 4.320 -0.000 0.000 0.338 378 A C -2.180 175.477 177.584 0.123 0.000 1.280 378 A CA -1.362 50.769 52.037 0.157 0.000 0.809 378 A CB 0.517 19.719 19.000 0.338 0.000 1.114 378 A HN 0.477 nan 8.150 nan 0.000 0.479 379 P HA -0.090 nan 4.420 nan 0.000 0.225 379 P C -0.063 176.967 177.300 -0.449 0.000 1.148 379 P CA 1.487 64.476 63.100 -0.185 0.000 0.779 379 P CB -0.036 31.502 31.700 -0.270 0.000 0.780 380 Y N -2.056 118.360 120.300 0.194 0.000 2.682 380 Y HA 0.446 4.996 4.550 -0.000 0.000 0.251 380 Y C 1.594 177.597 175.900 0.173 0.000 1.172 380 Y CA -0.628 57.577 58.100 0.174 0.000 1.186 380 Y CB -0.040 38.518 38.460 0.163 0.000 1.216 380 Y HN -0.160 nan 8.280 nan 0.000 0.540 381 G N -0.284 108.670 108.800 0.256 0.000 2.543 381 G HA2 0.545 4.505 3.960 -0.000 0.000 0.267 381 G HA3 0.545 4.505 3.960 -0.000 0.000 0.267 381 G C 0.263 175.267 174.900 0.173 0.000 1.406 381 G CA -0.096 45.135 45.100 0.220 0.000 1.048 381 G HN 0.525 nan 8.290 nan 0.000 0.548 382 G N -1.482 107.403 108.800 0.143 0.000 2.733 382 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.686 382 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.686 382 G C -1.234 173.716 174.900 0.083 0.000 1.373 382 G CA 0.040 45.201 45.100 0.102 0.000 0.838 382 G HN 0.587 nan 8.290 nan 0.000 0.588 383 P HA -0.085 nan 4.420 nan 0.000 0.222 383 P C 1.722 179.054 177.300 0.052 0.000 1.147 383 P CA 2.011 65.139 63.100 0.046 0.000 0.790 383 P CB -0.075 31.643 31.700 0.030 0.000 0.780 384 S N -1.746 113.988 115.700 0.057 0.000 2.501 384 S HA 0.250 4.720 4.470 -0.000 0.000 0.220 384 S C 1.799 176.452 174.600 0.088 0.000 0.997 384 S CA 0.616 58.851 58.200 0.059 0.000 0.919 384 S CB -1.225 62.002 63.200 0.044 0.000 0.778 384 S HN 0.281 nan 8.310 nan 0.000 0.523 385 G N 1.901 110.770 108.800 0.116 0.000 2.168 385 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.263 385 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.263 385 G C 0.890 175.905 174.900 0.192 0.000 0.977 385 G CA 0.459 45.661 45.100 0.171 0.000 0.659 385 G HN 0.542 nan 8.290 nan 0.000 0.533 386 R N 0.302 120.883 120.500 0.135 0.000 2.276 386 R HA 0.412 4.752 4.340 -0.000 0.000 0.196 386 R C 1.335 177.711 176.300 0.127 0.000 0.961 386 R CA 0.816 56.986 56.100 0.117 0.000 1.024 386 R CB 0.219 30.554 30.300 0.058 0.000 0.940 386 R HN 1.456 nan 8.270 nan 0.000 0.480 387 G N 0.929 109.822 108.800 0.156 0.000 2.592 387 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.685 387 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.685 387 G C -1.435 173.660 174.900 0.325 0.000 1.278 387 G CA -0.878 44.367 45.100 0.242 0.000 0.822 387 G HN 0.116 nan 8.290 nan 0.000 0.652 388 Q N -0.437 119.579 119.800 0.359 0.000 2.320 388 Q HA 0.625 4.965 4.340 -0.000 0.000 0.272 388 Q C -1.285 174.867 176.000 0.253 0.000 1.023 388 Q CA -0.876 55.115 55.803 0.314 0.000 0.855 388 Q CB 2.742 31.602 28.738 0.204 0.000 1.367 388 Q HN 0.875 nan 8.270 nan 0.000 0.406 389 V N 4.328 124.373 119.914 0.219 0.000 2.459 389 V HA 0.528 4.648 4.120 -0.000 0.000 0.295 389 V C -0.875 175.233 176.094 0.023 0.000 1.029 389 V CA -0.635 61.690 62.300 0.043 0.000 0.874 389 V CB 1.517 33.284 31.823 -0.093 0.000 0.985 389 V HN 0.635 nan 8.190 nan 0.000 0.438 390 L N 5.425 126.667 121.223 0.031 0.000 2.341 390 L HA 0.616 4.956 4.340 -0.000 0.000 0.278 390 L C -0.301 176.486 176.870 -0.138 0.000 1.005 390 L CA -0.392 54.413 54.840 -0.058 0.000 0.818 390 L CB 1.932 44.028 42.059 0.062 0.000 1.259 390 L HN 0.345 nan 8.230 nan 0.000 0.418 391 V N 3.388 123.141 119.914 -0.268 0.000 2.394 391 V HA 0.448 4.568 4.120 -0.000 0.000 0.282 391 V C -0.504 175.376 176.094 -0.357 0.000 1.031 391 V CA -0.326 61.867 62.300 -0.177 0.000 0.881 391 V CB 0.967 32.724 31.823 -0.110 0.000 0.982 391 V HN 0.389 nan 8.190 nan 0.000 0.451 392 F N 4.594 124.560 119.950 0.026 0.000 2.482 392 F HA 0.614 5.141 4.527 -0.000 0.000 0.331 392 F C 0.067 175.880 175.800 0.023 0.000 1.115 392 F CA -0.663 57.353 58.000 0.028 0.000 0.955 392 F CB 1.531 40.552 39.000 0.035 0.000 1.136 392 F HN 0.190 nan 8.300 nan 0.000 0.452 393 L N 2.527 123.853 121.223 0.173 0.000 2.325 393 L HA 0.607 4.947 4.340 -0.000 0.000 0.279 393 L C 0.783 177.711 176.870 0.096 0.000 1.054 393 L CA -0.847 54.061 54.840 0.114 0.000 0.804 393 L CB 1.196 43.299 42.059 0.074 0.000 1.200 393 L HN 0.771 nan 8.230 nan 0.000 0.436 394 G N 1.622 110.479 108.800 0.095 0.000 2.569 394 G HA2 0.467 4.427 3.960 -0.000 0.000 0.249 394 G HA3 0.467 4.427 3.960 -0.000 0.000 0.249 394 G C -0.681 174.145 174.900 -0.124 0.000 1.216 394 G CA -0.166 44.965 45.100 0.051 0.000 0.845 394 G HN 0.745 nan 8.290 nan 0.000 0.568 395 Q N -1.600 117.986 119.800 -0.356 0.000 2.707 395 Q HA 0.480 4.820 4.340 -0.000 0.000 0.307 395 Q C 0.853 176.369 176.000 -0.805 0.000 0.934 395 Q CA -0.211 55.124 55.803 -0.779 0.000 0.753 395 Q CB 0.838 29.363 28.738 -0.355 0.000 1.478 395 Q HN 0.585 nan 8.270 nan 0.000 0.458 396 S N -0.732 114.535 115.700 -0.722 0.000 2.442 396 S HA -0.131 4.339 4.470 -0.000 0.000 0.236 396 S C 0.691 175.235 174.600 -0.094 0.000 1.007 396 S CA 1.563 59.620 58.200 -0.240 0.000 0.965 396 S CB -0.270 62.894 63.200 -0.060 0.000 0.773 396 S HN 0.622 nan 8.310 nan 0.000 0.504 397 E N 0.412 120.541 120.200 -0.117 0.000 2.481 397 E HA 0.429 4.779 4.350 -0.000 0.000 0.198 397 E C 1.111 177.683 176.600 -0.047 0.000 1.027 397 E CA 0.143 56.509 56.400 -0.056 0.000 0.900 397 E CB 0.716 30.385 29.700 -0.051 0.000 0.993 397 E HN 0.645 nan 8.360 nan 0.000 0.482 398 G N 0.690 109.453 108.800 -0.063 0.000 1.844 398 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.177 398 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.177 398 G C -0.957 173.919 174.900 -0.040 0.000 1.010 398 G CA -0.816 44.264 45.100 -0.032 0.000 1.257 398 G HN 0.047 nan 8.290 nan 0.000 0.428 399 L N 1.102 122.304 121.223 -0.035 0.000 2.333 399 L HA 0.687 5.027 4.340 -0.000 0.000 0.263 399 L C 0.330 177.205 176.870 0.009 0.000 1.014 399 L CA -1.296 53.542 54.840 -0.004 0.000 0.820 399 L CB 1.950 44.003 42.059 -0.010 0.000 1.352 399 L HN 0.363 nan 8.230 nan 0.000 0.421 400 R N 0.535 121.076 120.500 0.068 0.000 2.590 400 R HA 0.115 4.455 4.340 -0.000 0.000 0.274 400 R C 0.761 177.157 176.300 0.160 0.000 1.061 400 R CA -0.096 56.058 56.100 0.090 0.000 1.081 400 R CB 0.654 31.015 30.300 0.101 0.000 0.984 400 R HN 0.641 nan 8.270 nan 0.000 0.448 401 S N 2.017 117.779 115.700 0.104 0.000 2.453 401 S HA -0.012 4.458 4.470 -0.000 0.000 0.231 401 S C 0.571 175.311 174.600 0.233 0.000 1.005 401 S CA 0.940 59.196 58.200 0.094 0.000 0.949 401 S CB 0.147 63.365 63.200 0.031 0.000 0.774 401 S HN 0.385 nan 8.310 nan 0.000 0.510 402 R N 1.209 121.851 120.500 0.237 0.000 2.711 402 R HA 0.439 4.779 4.340 -0.000 0.000 0.284 402 R C -3.037 173.297 176.300 0.057 0.000 0.968 402 R CA -2.306 53.908 56.100 0.190 0.000 0.924 402 R CB 0.827 31.166 30.300 0.064 0.000 1.162 402 R HN 0.028 nan 8.270 nan 0.000 0.465 403 P HA 0.114 nan 4.420 nan 0.000 0.275 403 P C -0.311 176.824 177.300 -0.276 0.000 1.227 403 P CA -0.176 62.532 63.100 -0.653 0.000 0.781 403 P CB 1.334 32.569 31.700 -0.776 0.000 0.906 404 S N 0.468 116.032 115.700 -0.227 0.000 2.470 404 S HA -0.017 4.453 4.470 -0.000 0.000 0.225 404 S C 0.706 175.243 174.600 -0.105 0.000 1.006 404 S CA 0.579 58.713 58.200 -0.110 0.000 0.934 404 S CB -0.122 63.044 63.200 -0.058 0.000 0.778 404 S HN 0.594 nan 8.310 nan 0.000 0.517 405 Q N 0.197 119.907 119.800 -0.149 0.000 2.391 405 Q HA 0.511 4.851 4.340 -0.000 0.000 0.279 405 Q C -2.199 173.722 176.000 -0.133 0.000 1.028 405 Q CA -0.445 55.292 55.803 -0.110 0.000 0.836 405 Q CB 1.885 30.574 28.738 -0.082 0.000 1.414 405 Q HN 0.051 nan 8.270 nan 0.000 0.397 406 V N 3.829 123.693 119.914 -0.084 0.000 2.540 406 V HA 0.520 4.640 4.120 -0.000 0.000 0.302 406 V C -0.752 175.325 176.094 -0.028 0.000 1.035 406 V CA -0.674 61.593 62.300 -0.055 0.000 0.873 406 V CB 1.738 33.543 31.823 -0.029 0.000 0.992 406 V HN 0.687 nan 8.190 nan 0.000 0.428 407 L N 4.082 125.299 121.223 -0.010 0.000 2.294 407 L HA 0.551 4.891 4.340 -0.000 0.000 0.283 407 L C -0.505 176.439 176.870 0.123 0.000 1.015 407 L CA -0.459 54.392 54.840 0.017 0.000 0.831 407 L CB 1.465 43.438 42.059 -0.142 0.000 1.217 407 L HN 0.545 nan 8.230 nan 0.000 0.420 408 D N 1.550 121.970 120.400 0.035 0.000 2.255 408 D HA 0.073 4.713 4.640 -0.000 0.000 0.249 408 D C 0.111 176.212 176.300 -0.331 0.000 1.078 408 D CA -0.013 53.959 54.000 -0.047 0.000 0.896 408 D CB 2.102 42.877 40.800 -0.041 0.000 1.194 408 D HN 0.349 nan 8.370 nan 0.000 0.429 409 S N 2.135 117.492 115.700 -0.571 0.000 2.544 409 S HA 0.054 4.524 4.470 -0.000 0.000 0.290 409 S C -1.470 172.753 174.600 -0.627 0.000 1.276 409 S CA -0.975 56.541 58.200 -1.141 0.000 1.075 409 S CB 0.594 63.432 63.200 -0.602 0.000 0.849 409 S HN 0.270 nan 8.310 nan 0.000 0.494 410 P HA 0.173 nan 4.420 nan 0.000 0.249 410 P C -0.396 176.583 177.300 -0.534 0.000 1.229 410 P CA 0.128 62.904 63.100 -0.540 0.000 0.788 410 P CB -0.063 31.357 31.700 -0.466 0.000 1.072 411 F N 0.964 120.829 119.950 -0.141 0.000 2.457 411 F HA 0.521 5.048 4.527 -0.000 0.000 0.330 411 F C -1.712 174.045 175.800 -0.071 0.000 1.069 411 F CA -2.898 55.050 58.000 -0.087 0.000 1.009 411 F CB -0.957 38.032 39.000 -0.018 0.000 1.276 411 F HN -0.302 nan 8.300 nan 0.000 0.492 412 P HA 0.145 nan 4.420 nan 0.000 0.273 412 P C -0.655 176.695 177.300 0.085 0.000 1.250 412 P CA -0.370 62.777 63.100 0.080 0.000 0.793 412 P CB 0.215 31.946 31.700 0.052 0.000 1.011 413 T N 0.573 115.167 114.554 0.066 0.000 2.946 413 T HA 0.302 4.652 4.350 -0.000 0.000 0.312 413 T C 1.323 176.072 174.700 0.082 0.000 1.066 413 T CA 1.497 63.647 62.100 0.083 0.000 1.138 413 T CB -0.519 68.393 68.868 0.072 0.000 1.014 413 T HN 0.842 nan 8.240 nan 0.000 0.544 414 G N 1.706 110.578 108.800 0.120 0.000 2.175 414 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.244 414 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.244 414 G C 1.144 176.049 174.900 0.008 0.000 0.982 414 G CA 0.778 45.942 45.100 0.107 0.000 0.641 414 G HN 1.061 nan 8.290 nan 0.000 0.527 415 S N -0.020 115.676 115.700 -0.007 0.000 2.522 415 S HA 0.452 4.922 4.470 -0.000 0.000 0.227 415 S C 2.022 176.477 174.600 -0.241 0.000 0.986 415 S CA 1.608 59.748 58.200 -0.100 0.000 0.929 415 S CB -0.115 63.108 63.200 0.039 0.000 0.769 415 S HN 2.348 nan 8.310 nan 0.000 0.529 416 A N 0.120 122.780 122.820 -0.266 0.000 2.832 416 A HA -0.224 4.096 4.320 -0.000 0.000 0.280 416 A C 0.205 177.731 177.584 -0.097 0.000 1.464 416 A CA 0.722 52.513 52.037 -0.410 0.000 0.804 416 A CB -3.020 15.595 19.000 -0.642 0.000 1.020 416 A HN 1.130 nan 8.150 nan 0.000 0.563 417 F N 0.314 120.219 119.950 -0.074 0.000 2.549 417 F HA 0.328 4.855 4.527 -0.000 0.000 0.400 417 F C 1.434 177.283 175.800 0.081 0.000 1.011 417 F CA 1.639 59.708 58.000 0.115 0.000 1.148 417 F CB -0.175 38.973 39.000 0.246 0.000 0.993 417 F HN 1.516 nan 8.300 nan 0.000 0.540 418 G N 5.114 113.692 108.800 -0.370 0.000 2.213 418 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.226 418 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.226 418 G C 0.818 175.657 174.900 -0.100 0.000 0.992 418 G CA 0.148 45.043 45.100 -0.343 0.000 0.632 418 G HN 0.780 nan 8.290 nan 0.000 0.511 419 F N 2.939 122.814 119.950 -0.125 0.000 2.192 419 F HA 0.127 4.654 4.527 -0.000 0.000 0.301 419 F C 1.549 177.289 175.800 -0.101 0.000 1.079 419 F CA 2.204 60.169 58.000 -0.057 0.000 1.303 419 F CB 0.107 39.147 39.000 0.066 0.000 1.024 419 F HN 0.506 nan 8.300 nan 0.000 0.494 420 S N 0.349 116.049 115.700 -0.001 0.000 2.521 420 S HA 0.712 5.182 4.470 -0.000 0.000 0.295 420 S C -1.067 173.478 174.600 -0.091 0.000 1.098 420 S CA -0.862 57.281 58.200 -0.096 0.000 0.999 420 S CB 2.263 65.448 63.200 -0.025 0.000 1.034 420 S HN 0.127 nan 8.310 nan 0.000 0.483 421 L N 1.608 122.771 121.223 -0.100 0.000 2.445 421 L HA 0.752 5.092 4.340 -0.000 0.000 0.262 421 L C -0.759 176.090 176.870 -0.036 0.000 0.974 421 L CA -0.751 54.045 54.840 -0.073 0.000 0.822 421 L CB 2.591 44.599 42.059 -0.085 0.000 1.339 421 L HN 0.777 nan 8.230 nan 0.000 0.409 422 R N 0.827 121.330 120.500 0.006 0.000 2.515 422 R HA 0.730 5.070 4.340 -0.000 0.000 0.278 422 R C -0.887 175.582 176.300 0.282 0.000 1.107 422 R CA -0.203 55.955 56.100 0.095 0.000 0.945 422 R CB 2.055 32.357 30.300 0.004 0.000 1.219 422 R HN 0.741 nan 8.270 nan 0.000 0.434 423 G N 0.724 109.697 108.800 0.289 0.000 3.251 423 G HA2 0.600 4.560 3.960 -0.000 0.000 0.248 423 G HA3 0.600 4.560 3.960 -0.000 0.000 0.248 423 G C -0.307 174.657 174.900 0.107 0.000 1.320 423 G CA -0.259 44.996 45.100 0.258 0.000 0.982 423 G HN 1.284 nan 8.290 nan 0.000 0.575 424 A N -2.676 120.124 122.820 -0.034 0.000 3.250 424 A HA -0.056 4.264 4.320 -0.000 0.000 0.256 424 A C 0.188 177.619 177.584 -0.255 0.000 1.231 424 A CA 0.988 52.965 52.037 -0.101 0.000 1.193 424 A CB -2.058 16.920 19.000 -0.037 0.000 1.149 424 A HN 1.702 nan 8.150 nan 0.000 0.930 425 V N 0.721 120.312 119.914 -0.537 0.000 2.656 425 V HA 0.576 4.696 4.120 -0.000 0.000 0.307 425 V C -0.400 175.330 176.094 -0.607 0.000 1.051 425 V CA -0.122 61.744 62.300 -0.723 0.000 0.893 425 V CB 1.926 32.972 31.823 -1.295 0.000 0.999 425 V HN 0.454 nan 8.190 nan 0.000 0.426 426 D N 3.270 123.448 120.400 -0.371 0.000 2.441 426 D HA 0.238 4.878 4.640 -0.000 0.000 0.221 426 D C 0.674 176.806 176.300 -0.280 0.000 1.156 426 D CA -0.015 53.834 54.000 -0.250 0.000 0.896 426 D CB 0.979 41.686 40.800 -0.154 0.000 1.028 426 D HN 0.540 nan 8.370 nan 0.000 0.509 427 I N 2.381 122.744 120.570 -0.345 0.000 2.617 427 I HA -0.100 4.070 4.170 -0.000 0.000 0.256 427 I C 0.848 176.555 176.117 -0.682 0.000 1.167 427 I CA 0.768 61.798 61.300 -0.450 0.000 1.469 427 I CB 0.384 38.107 38.000 -0.463 0.000 1.098 427 I HN 0.317 nan 8.210 nan 0.000 0.436 428 D N -1.296 118.779 120.400 -0.541 0.000 2.395 428 D HA -0.023 4.617 4.640 -0.000 0.000 0.213 428 D C 0.443 176.709 176.300 -0.057 0.000 1.110 428 D CA -0.021 53.807 54.000 -0.286 0.000 0.835 428 D CB -0.299 40.449 40.800 -0.086 0.000 0.965 428 D HN 0.216 nan 8.370 nan 0.000 0.505 429 D N 0.890 121.239 120.400 -0.086 0.000 2.723 429 D HA -0.208 4.432 4.640 -0.000 0.000 0.236 429 D C 0.303 176.612 176.300 0.014 0.000 1.138 429 D CA 1.037 55.019 54.000 -0.030 0.000 0.676 429 D CB -1.324 39.474 40.800 -0.003 0.000 1.069 429 D HN 0.442 nan 8.370 nan 0.000 0.430 430 N N -0.100 118.621 118.700 0.036 0.000 2.280 430 N HA 0.178 4.918 4.740 -0.000 0.000 0.192 430 N C 1.592 177.199 175.510 0.162 0.000 1.109 430 N CA 1.017 54.128 53.050 0.102 0.000 0.855 430 N CB 0.309 38.864 38.487 0.113 0.000 0.974 430 N HN 0.511 nan 8.380 nan 0.000 0.482 431 G N -0.700 108.136 108.800 0.059 0.000 2.176 431 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 431 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 431 G C -0.703 174.084 174.900 -0.190 0.000 0.979 431 G CA 0.343 45.406 45.100 -0.062 0.000 0.641 431 G HN 0.405 nan 8.290 nan 0.000 0.530 432 Y N 1.382 121.653 120.300 -0.049 0.000 2.393 432 Y HA 0.578 5.128 4.550 -0.000 0.000 0.341 432 Y C -1.974 173.883 175.900 -0.071 0.000 0.988 432 Y CA -2.546 55.527 58.100 -0.046 0.000 1.078 432 Y CB 2.202 40.648 38.460 -0.024 0.000 1.203 432 Y HN -0.038 nan 8.280 nan 0.000 0.453 433 P HA 0.132 nan 4.420 nan 0.000 0.278 433 P C -0.926 176.378 177.300 0.008 0.000 1.238 433 P CA -0.111 62.967 63.100 -0.035 0.000 0.794 433 P CB 1.630 33.296 31.700 -0.057 0.000 0.955 434 D N 1.160 121.541 120.400 -0.032 0.000 2.449 434 D HA 0.507 5.147 4.640 -0.000 0.000 0.250 434 D C -0.609 175.800 176.300 0.183 0.000 1.050 434 D CA -0.264 53.776 54.000 0.068 0.000 1.024 434 D CB 1.470 42.291 40.800 0.035 0.000 1.218 434 D HN 0.175 nan 8.370 nan 0.000 0.566 435 L N 1.081 122.455 121.223 0.252 0.000 2.381 435 L HA 0.468 4.808 4.340 -0.000 0.000 0.274 435 L C -0.945 176.112 176.870 0.312 0.000 0.988 435 L CA -0.660 54.342 54.840 0.271 0.000 0.824 435 L CB 1.352 43.504 42.059 0.156 0.000 1.263 435 L HN 0.363 nan 8.230 nan 0.000 0.410 436 I N 3.335 124.034 120.570 0.215 0.000 2.412 436 I HA 0.791 4.961 4.170 -0.000 0.000 0.296 436 I C -1.240 174.932 176.117 0.091 0.000 0.987 436 I CA -0.843 60.525 61.300 0.114 0.000 1.180 436 I CB 1.889 39.803 38.000 -0.143 0.000 1.340 436 I HN 0.319 nan 8.210 nan 0.000 0.455 437 V N 4.852 124.865 119.914 0.166 0.000 2.531 437 V HA 0.669 4.789 4.120 -0.000 0.000 0.301 437 V C 0.644 176.824 176.094 0.144 0.000 1.034 437 V CA -0.436 61.905 62.300 0.068 0.000 0.865 437 V CB 1.481 33.298 31.823 -0.010 0.000 0.995 437 V HN 0.993 nan 8.190 nan 0.000 0.424 438 G N 2.507 111.349 108.800 0.070 0.000 2.400 438 G HA2 0.642 4.602 3.960 -0.000 0.000 0.301 438 G HA3 0.642 4.602 3.960 -0.000 0.000 0.301 438 G C -0.255 174.740 174.900 0.158 0.000 1.154 438 G CA -0.151 45.032 45.100 0.138 0.000 0.852 438 G HN 1.247 nan 8.290 nan 0.000 0.511 439 A N 1.691 124.591 122.820 0.134 0.000 3.082 439 A HA 0.464 4.784 4.320 -0.000 0.000 0.328 439 A C 0.331 177.874 177.584 -0.069 0.000 1.089 439 A CA -0.617 51.424 52.037 0.007 0.000 0.802 439 A CB -0.039 18.851 19.000 -0.183 0.000 1.138 439 A HN 1.055 nan 8.150 nan 0.000 0.474 440 Y N -0.181 120.133 120.300 0.022 0.000 2.333 440 Y HA 0.074 4.624 4.550 -0.000 0.000 0.290 440 Y C 1.639 177.557 175.900 0.031 0.000 1.144 440 Y CA 1.526 59.664 58.100 0.063 0.000 1.228 440 Y CB -0.562 37.973 38.460 0.125 0.000 0.985 440 Y HN 0.366 nan 8.280 nan 0.000 0.542 441 G N 0.310 108.803 108.800 -0.512 0.000 2.471 441 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.219 441 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.219 441 G C 1.527 176.345 174.900 -0.138 0.000 1.125 441 G CA 0.571 45.496 45.100 -0.291 0.000 0.775 441 G HN 0.649 nan 8.290 nan 0.000 0.548 442 A N 0.303 123.009 122.820 -0.190 0.000 2.308 442 A HA 0.257 4.577 4.320 -0.000 0.000 0.217 442 A C 1.113 178.602 177.584 -0.158 0.000 1.216 442 A CA 0.270 52.184 52.037 -0.206 0.000 0.864 442 A CB -0.162 18.591 19.000 -0.412 0.000 0.902 442 A HN 0.280 nan 8.150 nan 0.000 0.499 443 N N 0.112 118.786 118.700 -0.042 0.000 2.727 443 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 443 N C -0.494 175.035 175.510 0.031 0.000 1.048 443 N CA 1.321 54.413 53.050 0.069 0.000 0.714 443 N CB -1.222 37.268 38.487 0.004 0.000 0.959 443 N HN 0.796 nan 8.380 nan 0.000 0.544 444 Q N -0.744 119.079 119.800 0.039 0.000 2.456 444 Q HA 0.692 5.032 4.340 -0.000 0.000 0.284 444 Q C -0.848 175.326 176.000 0.289 0.000 1.061 444 Q CA -0.806 55.057 55.803 0.100 0.000 0.799 444 Q CB 2.783 31.430 28.738 -0.151 0.000 1.445 444 Q HN 0.021 nan 8.270 nan 0.000 0.411 445 V N 0.727 120.954 119.914 0.521 0.000 2.604 445 V HA 0.779 4.899 4.120 -0.000 0.000 0.305 445 V C -0.899 175.552 176.094 0.595 0.000 1.043 445 V CA -0.664 61.933 62.300 0.496 0.000 0.888 445 V CB 1.699 33.773 31.823 0.417 0.000 0.995 445 V HN 0.841 nan 8.190 nan 0.000 0.429 446 A N 4.196 127.348 122.820 0.553 0.000 2.304 446 A HA 0.843 5.163 4.320 -0.000 0.000 0.323 446 A C -0.800 176.882 177.584 0.163 0.000 1.195 446 A CA -0.518 51.686 52.037 0.279 0.000 0.826 446 A CB 1.386 20.587 19.000 0.335 0.000 1.184 446 A HN 0.686 nan 8.150 nan 0.000 0.496 447 V N 3.038 122.947 119.914 -0.009 0.000 2.384 447 V HA 0.327 4.447 4.120 -0.000 0.000 0.287 447 V C -1.185 174.856 176.094 -0.087 0.000 1.020 447 V CA -0.342 62.028 62.300 0.116 0.000 0.850 447 V CB 0.525 32.546 31.823 0.330 0.000 0.987 447 V HN 0.747 nan 8.190 nan 0.000 0.436 448 Y N 3.740 124.100 120.300 0.100 0.000 2.328 448 Y HA 0.598 5.148 4.550 -0.000 0.000 0.337 448 Y C 0.660 176.598 175.900 0.064 0.000 1.008 448 Y CA -0.602 57.539 58.100 0.069 0.000 1.129 448 Y CB 1.353 39.856 38.460 0.071 0.000 1.185 448 Y HN 0.469 nan 8.280 nan 0.000 0.476 449 R N 1.869 122.468 120.500 0.166 0.000 2.346 449 R HA 0.704 5.044 4.340 -0.000 0.000 0.311 449 R C -0.511 175.833 176.300 0.074 0.000 0.983 449 R CA -0.829 55.328 56.100 0.096 0.000 0.880 449 R CB 1.219 31.568 30.300 0.081 0.000 1.100 449 R HN 0.792 nan 8.270 nan 0.000 0.453 450 A N 3.379 126.228 122.820 0.049 0.000 2.409 450 A HA 0.174 4.494 4.320 -0.000 0.000 0.262 450 A C -0.348 177.161 177.584 -0.126 0.000 1.113 450 A CA -0.410 51.629 52.037 0.004 0.000 0.790 450 A CB 0.525 19.573 19.000 0.079 0.000 1.046 450 A HN 0.503 nan 8.150 nan 0.000 0.496 451 Q N 1.503 121.179 119.800 -0.208 0.000 2.226 451 Q HA 0.459 4.799 4.340 -0.000 0.000 0.256 451 Q C -2.582 173.039 176.000 -0.630 0.000 0.962 451 Q CA -2.272 53.344 55.803 -0.312 0.000 0.887 451 Q CB 0.650 29.295 28.738 -0.156 0.000 1.282 451 Q HN 0.439 nan 8.270 nan 0.000 0.449 452 P HA 0.053 nan 4.420 nan 0.000 0.268 452 P C -0.414 176.723 177.300 -0.272 0.000 1.205 452 P CA 0.036 62.724 63.100 -0.686 0.000 0.771 452 P CB 0.574 32.127 31.700 -0.244 0.000 0.858 453 V N 0.000 119.855 119.914 -0.098 0.000 2.409 453 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 453 V CA 0.000 62.298 62.300 -0.002 0.000 1.235 453 V CB 0.000 31.858 31.823 0.058 0.000 1.184 453 V HN 0.000 nan 8.190 nan 0.000 0.556