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 2wes_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIRSVVIVGG GTAGWMTASY LKAAFDDRID VTLVESGNVR RIGVGQATFS DATA SEQUENCE TVRHFFDYLG LDEREWLPRC AGGYKLGIRF ENWSEPGEYF YHPFERLRVV DATA SEQUENCE DGFNMAEWWL AVGXXXTSFS EACYLTHRLC EAKRAPRMLD GSLFASXXXX DATA SEQUENCE XXXXXXXXEQ RAQFPYAYHF DADEVARYLS EYAIARGVRH VVDDVQHVGQ DATA SEQUENCE DERGWISGVH TKQHGEISGD LFVDCTGFRG LLINQTLGGR FQSFSDVLPN DATA SEQUENCE NRAVALRVPR ENDEDMRPYT TATAMSAGWM WTIPLFKRDG NGYVYSDEFI DATA SEQUENCE SPEEAERELR STVAPGRDDL EANHIQMRIG RNERTWINNC VAVGLSAAFV DATA SEQUENCE EPLESTGIFF IQHAIEQLVK HFPGERWDPV LISAYNERMA HMVDGVKEFL DATA SEQUENCE VLHYKGAQRE DTPYWKAAKT RAMPDGLARK LELSASHLLD EQTIYPYYHG DATA SEQUENCE FETYSWITMN LGLGIVPERP RPALLHMDPA PALAEFERLR REGDELIAAL DATA SEQUENCE PSCYEYLASI Q 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 I N 1.062 121.607 120.570 -0.041 0.000 2.519 2 I HA 0.446 4.622 4.170 0.010 0.000 0.287 2 I C 0.568 176.712 176.117 0.046 0.000 1.047 2 I CA -0.306 60.994 61.300 -0.000 0.000 1.381 2 I CB 1.327 39.282 38.000 -0.074 0.000 1.417 2 I HN 0.947 nan 8.210 nan 0.000 0.540 3 R N 3.536 124.068 120.500 0.054 0.000 2.048 3 R HA 0.150 4.496 4.340 0.010 0.000 0.221 3 R C 0.259 176.598 176.300 0.065 0.000 1.174 3 R CA 1.071 57.194 56.100 0.038 0.000 0.971 3 R CB 0.039 30.361 30.300 0.037 0.000 0.863 3 R HN 0.915 nan 8.270 nan 0.000 0.439 4 S N 0.173 115.908 115.700 0.058 0.000 2.521 4 S HA 0.571 5.047 4.470 0.010 0.000 0.295 4 S C -0.754 173.837 174.600 -0.015 0.000 1.098 4 S CA -0.946 57.266 58.200 0.021 0.000 0.999 4 S CB 2.467 65.660 63.200 -0.011 0.000 1.034 4 S HN -0.006 nan 8.310 nan 0.000 0.483 5 V N 2.609 122.512 119.914 -0.019 0.000 2.495 5 V HA 0.571 4.697 4.120 0.010 0.000 0.298 5 V C -0.614 175.389 176.094 -0.152 0.000 1.031 5 V CA -0.731 61.524 62.300 -0.076 0.000 0.871 5 V CB 1.785 33.634 31.823 0.043 0.000 0.988 5 V HN 0.847 nan 8.190 nan 0.000 0.432 6 V N 6.127 125.867 119.914 -0.290 0.000 2.357 6 V HA 0.484 4.610 4.120 0.010 0.000 0.284 6 V C -0.168 175.869 176.094 -0.095 0.000 1.018 6 V CA -0.325 61.853 62.300 -0.203 0.000 0.841 6 V CB 1.479 33.145 31.823 -0.261 0.000 0.991 6 V HN 0.675 nan 8.190 nan 0.000 0.437 7 I N 5.214 125.733 120.570 -0.085 0.000 2.331 7 I HA 0.394 4.570 4.170 0.010 0.000 0.292 7 I C -0.345 175.719 176.117 -0.089 0.000 0.998 7 I CA -0.649 60.591 61.300 -0.100 0.000 1.267 7 I CB 1.800 39.694 38.000 -0.176 0.000 1.386 7 I HN 0.261 nan 8.210 nan 0.000 0.476 8 V N 5.687 125.568 119.914 -0.055 0.000 2.311 8 V HA 0.824 4.950 4.120 0.010 0.000 0.275 8 V C 0.367 176.405 176.094 -0.093 0.000 1.022 8 V CA -0.371 61.898 62.300 -0.052 0.000 0.830 8 V CB 0.612 32.431 31.823 -0.006 0.000 1.012 8 V HN 1.064 nan 8.190 nan 0.000 0.452 9 G N 3.267 111.992 108.800 -0.125 0.000 2.653 9 G HA2 0.359 4.326 3.960 0.010 0.000 0.656 9 G HA3 0.359 4.326 3.960 0.010 0.000 0.656 9 G C -0.076 174.684 174.900 -0.232 0.000 1.419 9 G CA -0.366 44.655 45.100 -0.131 0.000 0.862 9 G HN 1.093 nan 8.290 nan 0.000 0.639 10 G N 0.199 108.906 108.800 -0.155 0.000 4.331 10 G HA2 0.686 4.652 3.960 0.010 0.000 0.299 10 G HA3 0.686 4.652 3.960 0.010 0.000 0.299 10 G C 0.781 175.717 174.900 0.060 0.000 1.158 10 G CA 1.007 45.986 45.100 -0.202 0.000 0.916 10 G HN 1.278 nan 8.290 nan 0.000 0.553 11 G N -0.189 108.608 108.800 -0.005 0.000 2.494 11 G HA2 0.345 4.311 3.960 0.010 0.000 0.270 11 G HA3 0.345 4.311 3.960 0.010 0.000 0.270 11 G C 1.180 176.148 174.900 0.112 0.000 1.423 11 G CA 0.490 45.627 45.100 0.062 0.000 1.055 11 G HN 0.053 nan 8.290 nan 0.000 0.536 12 T N 0.744 115.347 114.554 0.081 0.000 2.759 12 T HA -0.129 4.227 4.350 0.010 0.000 0.269 12 T C 2.717 177.422 174.700 0.009 0.000 1.042 12 T CA 1.893 64.034 62.100 0.067 0.000 1.140 12 T CB -0.423 68.473 68.868 0.047 0.000 0.864 12 T HN 0.601 nan 8.240 nan 0.000 0.455 13 A N 1.611 124.411 122.820 -0.032 0.000 1.851 13 A HA 0.082 4.408 4.320 0.010 0.000 0.216 13 A C 2.686 180.217 177.584 -0.088 0.000 1.195 13 A CA 1.947 53.945 52.037 -0.064 0.000 0.622 13 A CB -1.495 17.462 19.000 -0.070 0.000 0.831 13 A HN 0.505 nan 8.150 nan 0.000 0.444 14 G N -1.764 106.946 108.800 -0.150 0.000 2.446 14 G HA2 -0.258 3.708 3.960 0.010 0.000 0.217 14 G HA3 -0.258 3.708 3.960 0.010 0.000 0.217 14 G C 1.457 176.175 174.900 -0.304 0.000 1.168 14 G CA 0.984 45.904 45.100 -0.298 0.000 0.771 14 G HN 0.675 nan 8.290 nan 0.000 0.551 15 W N 0.215 121.506 121.300 -0.014 0.000 2.418 15 W HA 0.209 4.875 4.660 0.010 0.000 0.292 15 W C 2.937 179.476 176.519 0.033 0.000 1.213 15 W CA 0.151 57.495 57.345 -0.002 0.000 1.283 15 W CB -0.127 29.323 29.460 -0.017 0.000 1.119 15 W HN 0.087 nan 8.180 nan 0.000 0.542 16 M N -0.221 119.497 119.600 0.195 0.000 2.080 16 M HA -0.224 4.262 4.480 0.010 0.000 0.260 16 M C 1.950 178.385 176.300 0.225 0.000 1.068 16 M CA 2.135 57.534 55.300 0.166 0.000 1.109 16 M CB -1.025 31.450 32.600 -0.208 0.000 1.342 16 M HN -0.103 nan 8.290 nan 0.000 0.405 17 T N 0.743 115.348 114.554 0.084 0.000 2.674 17 T HA -0.134 4.222 4.350 0.010 0.000 0.265 17 T C 1.905 176.671 174.700 0.111 0.000 1.039 17 T CA 1.607 63.746 62.100 0.064 0.000 1.150 17 T CB -0.534 68.318 68.868 -0.027 0.000 0.864 17 T HN 0.507 nan 8.240 nan 0.000 0.427 18 A N 1.682 124.554 122.820 0.086 0.000 1.873 18 A HA -0.183 4.143 4.320 0.010 0.000 0.218 18 A C 2.644 180.351 177.584 0.205 0.000 1.193 18 A CA 2.398 54.510 52.037 0.126 0.000 0.629 18 A CB -1.197 17.893 19.000 0.150 0.000 0.826 18 A HN 0.454 nan 8.150 nan 0.000 0.447 19 S N -1.951 113.920 115.700 0.286 0.000 2.359 19 S HA -0.195 4.281 4.470 0.010 0.000 0.224 19 S C 1.881 176.590 174.600 0.182 0.000 1.035 19 S CA 1.675 60.046 58.200 0.286 0.000 1.018 19 S CB -0.599 62.697 63.200 0.161 0.000 0.876 19 S HN 0.639 nan 8.310 nan 0.000 0.448 20 Y N 2.019 122.348 120.300 0.047 0.000 2.145 20 Y HA -0.068 4.489 4.550 0.011 0.000 0.286 20 Y C 2.046 177.896 175.900 -0.084 0.000 1.145 20 Y CA 1.244 59.328 58.100 -0.027 0.000 1.148 20 Y CB -0.350 38.117 38.460 0.012 0.000 0.981 20 Y HN 0.129 nan 8.280 nan 0.000 0.507 21 L N -0.153 121.113 121.223 0.071 0.000 2.043 21 L HA -0.301 4.045 4.340 0.010 0.000 0.212 21 L C 2.484 179.254 176.870 -0.167 0.000 1.075 21 L CA 1.462 56.216 54.840 -0.143 0.000 0.752 21 L CB -0.559 41.483 42.059 -0.027 0.000 0.891 21 L HN 0.140 nan 8.230 nan 0.000 0.432 22 K N -0.006 120.375 120.400 -0.031 0.000 2.057 22 K HA -0.069 4.257 4.320 0.010 0.000 0.206 22 K C 2.170 178.725 176.600 -0.075 0.000 1.050 22 K CA 1.409 57.683 56.287 -0.021 0.000 0.935 22 K CB -0.401 32.110 32.500 0.018 0.000 0.715 22 K HN 0.279 nan 8.250 nan 0.000 0.439 23 A N 1.143 123.909 122.820 -0.090 0.000 1.972 23 A HA -0.077 4.249 4.320 0.010 0.000 0.219 23 A C 2.321 179.742 177.584 -0.271 0.000 1.169 23 A CA 2.007 53.932 52.037 -0.186 0.000 0.635 23 A CB -0.400 18.452 19.000 -0.248 0.000 0.810 23 A HN 0.299 nan 8.150 nan 0.000 0.446 24 A N -1.755 120.888 122.820 -0.296 0.000 1.898 24 A HA 0.280 4.606 4.320 0.010 0.000 0.214 24 A C 1.529 179.008 177.584 -0.175 0.000 1.183 24 A CA 1.309 53.139 52.037 -0.346 0.000 0.622 24 A CB -0.285 18.264 19.000 -0.753 0.000 0.824 24 A HN 0.449 nan 8.150 nan 0.000 0.444 25 F N -1.274 118.608 119.950 -0.113 0.000 2.728 25 F HA 0.227 4.760 4.527 0.010 0.000 0.314 25 F C 0.971 176.710 175.800 -0.101 0.000 1.094 25 F CA -0.752 57.172 58.000 -0.127 0.000 1.217 25 F CB -0.392 38.496 39.000 -0.187 0.000 1.056 25 F HN 0.277 nan 8.300 nan 0.000 0.577 26 D N 1.583 122.018 120.400 0.059 0.000 3.750 26 D HA -0.335 4.311 4.640 0.010 0.000 0.149 26 D C 0.992 177.305 176.300 0.023 0.000 0.867 26 D CA 2.374 56.377 54.000 0.005 0.000 1.010 26 D CB -0.757 40.029 40.800 -0.024 0.000 0.462 26 D HN 0.306 nan 8.370 nan 0.000 0.436 27 D N -0.154 120.248 120.400 0.003 0.000 2.328 27 D HA -0.005 4.641 4.640 0.010 0.000 0.226 27 D C 1.218 177.518 176.300 0.000 0.000 1.066 27 D CA 0.289 54.289 54.000 -0.000 0.000 0.861 27 D CB -0.443 40.349 40.800 -0.013 0.000 0.912 27 D HN 0.391 nan 8.370 nan 0.000 0.521 28 R N -0.291 120.212 120.500 0.005 0.000 2.356 28 R HA 0.303 4.649 4.340 0.010 0.000 0.234 28 R C -0.257 176.015 176.300 -0.047 0.000 0.929 28 R CA -0.204 55.873 56.100 -0.038 0.000 1.084 28 R CB 0.163 30.411 30.300 -0.086 0.000 1.105 28 R HN 0.178 nan 8.270 nan 0.000 0.515 29 I N 0.285 120.872 120.570 0.028 0.000 2.692 29 I HA 0.181 4.357 4.170 0.010 0.000 0.293 29 I C -1.658 174.493 176.117 0.056 0.000 1.200 29 I CA -0.851 60.484 61.300 0.058 0.000 1.036 29 I CB 2.319 40.419 38.000 0.166 0.000 1.258 29 I HN -0.137 nan 8.210 nan 0.000 0.421 30 D N 6.606 127.036 120.400 0.050 0.000 2.193 30 D HA 0.543 5.189 4.640 0.010 0.000 0.244 30 D C -0.896 175.427 176.300 0.039 0.000 1.064 30 D CA -0.016 54.006 54.000 0.037 0.000 0.845 30 D CB 2.241 43.056 40.800 0.023 0.000 1.148 30 D HN 0.174 nan 8.370 nan 0.000 0.464 31 V N 2.009 121.944 119.914 0.036 0.000 2.531 31 V HA 0.432 4.558 4.120 0.010 0.000 0.301 31 V C 0.014 176.120 176.094 0.020 0.000 1.034 31 V CA -0.586 61.730 62.300 0.026 0.000 0.865 31 V CB 2.163 34.011 31.823 0.043 0.000 0.995 31 V HN 0.494 nan 8.190 nan 0.000 0.424 32 T N 5.896 120.445 114.554 -0.008 0.000 2.824 32 T HA 0.629 4.985 4.350 0.010 0.000 0.282 32 T C -0.693 173.981 174.700 -0.043 0.000 0.993 32 T CA -0.294 61.804 62.100 -0.004 0.000 0.967 32 T CB 1.575 70.437 68.868 -0.010 0.000 0.960 32 T HN 0.523 nan 8.240 nan 0.000 0.441 33 L N 4.190 125.387 121.223 -0.043 0.000 2.313 33 L HA 0.742 5.088 4.340 0.010 0.000 0.283 33 L C -1.166 175.680 176.870 -0.040 0.000 1.013 33 L CA -0.741 54.010 54.840 -0.148 0.000 0.816 33 L CB 0.966 42.738 42.059 -0.478 0.000 1.236 33 L HN 0.407 nan 8.230 nan 0.000 0.419 34 V N 4.598 124.468 119.914 -0.073 0.000 2.384 34 V HA 0.492 4.618 4.120 0.010 0.000 0.287 34 V C -0.471 175.592 176.094 -0.051 0.000 1.020 34 V CA -0.514 61.753 62.300 -0.055 0.000 0.850 34 V CB 1.435 33.232 31.823 -0.044 0.000 0.987 34 V HN 0.855 nan 8.190 nan 0.000 0.436 35 E N 2.566 122.758 120.200 -0.015 0.000 2.314 35 E HA 0.589 4.945 4.350 0.010 0.000 0.272 35 E C -0.790 175.822 176.600 0.020 0.000 0.884 35 E CA -0.689 55.721 56.400 0.017 0.000 0.753 35 E CB 2.009 31.767 29.700 0.096 0.000 1.213 35 E HN 0.429 nan 8.360 nan 0.000 0.432 36 S N 1.305 117.019 115.700 0.024 0.000 2.549 36 S HA 0.222 4.698 4.470 0.010 0.000 0.283 36 S C 1.085 175.713 174.600 0.047 0.000 1.320 36 S CA 0.248 58.465 58.200 0.028 0.000 1.058 36 S CB 0.544 63.760 63.200 0.025 0.000 0.882 36 S HN 0.702 nan 8.310 nan 0.000 0.498 37 G N 3.086 111.910 108.800 0.041 0.000 2.650 37 G HA2 -0.047 3.919 3.960 0.010 0.000 0.214 37 G HA3 -0.047 3.919 3.960 0.010 0.000 0.214 37 G C 0.856 175.785 174.900 0.049 0.000 1.136 37 G CA 0.603 45.733 45.100 0.049 0.000 0.789 37 G HN 0.876 nan 8.290 nan 0.000 0.536 38 N N -1.547 117.179 118.700 0.043 0.000 2.211 38 N HA 0.102 4.848 4.740 0.010 0.000 0.216 38 N C -0.014 175.519 175.510 0.038 0.000 1.240 38 N CA -0.161 52.913 53.050 0.040 0.000 0.895 38 N CB 0.623 39.130 38.487 0.035 0.000 1.102 38 N HN -0.025 nan 8.380 nan 0.000 0.498 39 V N 2.677 122.612 119.914 0.035 0.000 2.405 39 V HA 0.268 4.394 4.120 0.010 0.000 0.264 39 V C 0.255 176.371 176.094 0.036 0.000 1.048 39 V CA -0.627 61.691 62.300 0.031 0.000 0.966 39 V CB 0.376 32.212 31.823 0.022 0.000 1.015 39 V HN 0.242 nan 8.190 nan 0.000 0.477 40 R N 4.613 125.137 120.500 0.040 0.000 2.438 40 R HA 0.281 4.627 4.340 0.010 0.000 0.287 40 R C 0.576 176.897 176.300 0.034 0.000 1.077 40 R CA -0.365 55.763 56.100 0.046 0.000 1.034 40 R CB 0.760 31.091 30.300 0.052 0.000 0.993 40 R HN 0.832 nan 8.270 nan 0.000 0.459 41 R N 1.903 122.428 120.500 0.042 0.000 2.679 41 R HA 0.232 4.578 4.340 0.010 0.000 0.269 41 R C 0.217 176.531 176.300 0.024 0.000 1.076 41 R CA -0.654 55.460 56.100 0.023 0.000 1.160 41 R CB 0.398 30.729 30.300 0.051 0.000 1.054 41 R HN 0.328 nan 8.270 nan 0.000 0.507 42 I N 2.224 122.787 120.570 -0.012 0.000 2.662 42 I HA -0.014 4.162 4.170 0.010 0.000 0.285 42 I C 1.119 177.268 176.117 0.052 0.000 1.161 42 I CA 0.682 61.985 61.300 0.004 0.000 1.415 42 I CB 0.495 38.455 38.000 -0.067 0.000 1.385 42 I HN 1.066 nan 8.210 nan 0.000 0.552 43 G N 6.075 114.924 108.800 0.083 0.000 3.377 43 G HA2 0.314 4.280 3.960 0.010 0.000 0.257 43 G HA3 0.314 4.280 3.960 0.010 0.000 0.257 43 G C 0.464 175.445 174.900 0.134 0.000 1.038 43 G CA -0.012 45.151 45.100 0.105 0.000 0.809 43 G HN 0.526 nan 8.290 nan 0.000 0.526 44 V N -1.064 118.939 119.914 0.148 0.000 3.566 44 V HA 0.668 4.794 4.120 0.010 0.000 0.301 44 V C 1.080 177.287 176.094 0.188 0.000 1.105 44 V CA -0.375 62.039 62.300 0.190 0.000 1.142 44 V CB 0.142 32.113 31.823 0.247 0.000 1.107 44 V HN 0.178 nan 8.190 nan 0.000 0.481 45 G N 1.410 110.336 108.800 0.210 0.000 2.398 45 G HA2 0.458 4.424 3.960 0.010 0.000 0.246 45 G HA3 0.458 4.424 3.960 0.010 0.000 0.246 45 G C -0.408 174.544 174.900 0.087 0.000 1.289 45 G CA -0.406 44.809 45.100 0.192 0.000 0.869 45 G HN 0.863 nan 8.290 nan 0.000 0.543 46 Q N -0.074 119.777 119.800 0.085 0.000 2.423 46 Q HA 0.619 4.965 4.340 0.010 0.000 0.278 46 Q C -0.448 175.481 176.000 -0.118 0.000 1.097 46 Q CA -0.933 54.844 55.803 -0.044 0.000 0.809 46 Q CB 2.578 31.344 28.738 0.048 0.000 1.391 46 Q HN 0.691 nan 8.270 nan 0.000 0.428 47 A N 0.954 123.739 122.820 -0.058 0.000 2.281 47 A HA 0.849 5.175 4.320 0.010 0.000 0.329 47 A C -0.123 177.429 177.584 -0.054 0.000 1.122 47 A CA -0.307 51.735 52.037 0.007 0.000 0.850 47 A CB 1.090 20.190 19.000 0.167 0.000 1.207 47 A HN 0.745 nan 8.150 nan 0.000 0.495 48 T N -1.978 112.568 114.554 -0.013 0.000 2.858 48 T HA 0.714 5.070 4.350 0.010 0.000 0.285 48 T C -0.608 174.229 174.700 0.229 0.000 1.052 48 T CA -0.478 61.682 62.100 0.100 0.000 1.009 48 T CB 1.043 69.981 68.868 0.118 0.000 1.241 48 T HN 0.743 nan 8.240 nan 0.000 0.542 49 F N 0.435 120.399 119.950 0.022 0.000 2.509 49 F HA 0.541 5.075 4.527 0.011 0.000 0.334 49 F C 1.679 177.262 175.800 -0.362 0.000 1.060 49 F CA -0.811 57.111 58.000 -0.129 0.000 0.997 49 F CB 1.760 40.626 39.000 -0.223 0.000 1.271 49 F HN 0.718 nan 8.300 nan 0.000 0.488 50 S N -0.766 113.779 115.700 -1.925 0.000 2.442 50 S HA -0.191 4.285 4.470 0.010 0.000 0.236 50 S C 1.703 175.872 174.600 -0.718 0.000 1.007 50 S CA 1.387 58.725 58.200 -1.436 0.000 0.965 50 S CB -1.401 60.887 63.200 -1.520 0.000 0.773 50 S HN 0.843 nan 8.310 nan 0.000 0.504 51 T N -0.610 113.679 114.554 -0.442 0.000 3.072 51 T HA 0.107 4.463 4.350 0.010 0.000 0.266 51 T C 1.539 176.331 174.700 0.153 0.000 1.127 51 T CA 0.646 62.798 62.100 0.087 0.000 1.107 51 T CB -0.582 68.556 68.868 0.451 0.000 0.910 51 T HN 0.217 nan 8.240 nan 0.000 0.513 52 V N 2.964 122.951 119.914 0.121 0.000 2.626 52 V HA -0.180 3.946 4.120 0.010 0.000 0.252 52 V C 2.877 179.228 176.094 0.427 0.000 1.067 52 V CA 1.915 64.400 62.300 0.308 0.000 1.081 52 V CB -0.677 31.389 31.823 0.406 0.000 0.686 52 V HN 0.704 nan 8.190 nan 0.000 0.468 53 R N -0.975 119.676 120.500 0.252 0.000 2.117 53 R HA -0.239 4.107 4.340 0.010 0.000 0.243 53 R C 2.071 178.495 176.300 0.207 0.000 1.143 53 R CA 2.223 58.467 56.100 0.241 0.000 0.968 53 R CB -1.078 29.174 30.300 -0.079 0.000 0.863 53 R HN 0.569 nan 8.270 nan 0.000 0.444 54 H N -0.212 119.002 119.070 0.240 0.000 2.387 54 H HA -0.113 4.449 4.556 0.010 0.000 0.299 54 H C 1.864 177.339 175.328 0.244 0.000 1.090 54 H CA 1.573 57.748 56.048 0.212 0.000 1.332 54 H CB -0.430 29.437 29.762 0.176 0.000 1.386 54 H HN 0.287 nan 8.280 nan 0.000 0.516 55 F N 1.006 121.074 119.950 0.196 0.000 2.075 55 F HA -0.193 4.341 4.527 0.010 0.000 0.297 55 F C 2.065 177.801 175.800 -0.107 0.000 1.113 55 F CA 1.177 59.188 58.000 0.018 0.000 1.218 55 F CB -0.608 38.265 39.000 -0.212 0.000 0.984 55 F HN -0.098 nan 8.300 nan 0.000 0.472 56 F N 1.006 120.981 119.950 0.040 0.000 2.134 56 F HA -0.187 4.346 4.527 0.010 0.000 0.299 56 F C 2.338 178.090 175.800 -0.080 0.000 1.097 56 F CA 1.558 59.448 58.000 -0.182 0.000 1.264 56 F CB -0.969 37.870 39.000 -0.268 0.000 1.001 56 F HN -0.023 nan 8.300 nan 0.000 0.479 57 D N -0.873 119.657 120.400 0.216 0.000 2.123 57 D HA -0.253 4.393 4.640 0.010 0.000 0.196 57 D C 2.020 178.361 176.300 0.069 0.000 0.992 57 D CA 1.363 55.459 54.000 0.160 0.000 0.833 57 D CB -0.782 40.136 40.800 0.197 0.000 0.954 57 D HN 0.321 nan 8.370 nan 0.000 0.455 58 Y N 0.640 120.890 120.300 -0.083 0.000 2.224 58 Y HA -0.147 4.410 4.550 0.010 0.000 0.289 58 Y C 1.944 177.665 175.900 -0.299 0.000 1.146 58 Y CA 0.890 58.877 58.100 -0.188 0.000 1.182 58 Y CB -0.082 38.252 38.460 -0.211 0.000 0.983 58 Y HN -0.113 nan 8.280 nan 0.000 0.524 59 L N 0.003 121.054 121.223 -0.286 0.000 2.465 59 L HA 0.141 4.487 4.340 0.010 0.000 0.224 59 L C 1.795 178.607 176.870 -0.097 0.000 1.145 59 L CA 1.414 56.047 54.840 -0.345 0.000 0.834 59 L CB -0.906 40.708 42.059 -0.742 0.000 0.944 59 L HN 0.434 nan 8.230 nan 0.000 0.451 60 G N -0.502 108.258 108.800 -0.065 0.000 2.149 60 G HA2 -0.255 3.711 3.960 0.010 0.000 0.235 60 G HA3 -0.255 3.711 3.960 0.010 0.000 0.235 60 G C 0.087 175.049 174.900 0.103 0.000 1.018 60 G CA 0.114 45.224 45.100 0.017 0.000 0.728 60 G HN 0.256 nan 8.290 nan 0.000 0.508 61 L N 0.826 122.132 121.223 0.139 0.000 2.296 61 L HA 0.471 4.817 4.340 0.010 0.000 0.286 61 L C 0.271 177.324 176.870 0.306 0.000 1.023 61 L CA -0.951 54.038 54.840 0.248 0.000 0.812 61 L CB 1.523 43.767 42.059 0.308 0.000 1.223 61 L HN 0.162 nan 8.230 nan 0.000 0.421 62 D N 2.387 122.943 120.400 0.260 0.000 2.304 62 D HA -0.011 4.635 4.640 0.010 0.000 0.247 62 D C 0.983 177.411 176.300 0.214 0.000 1.089 62 D CA -0.162 53.971 54.000 0.223 0.000 0.910 62 D CB 1.647 42.528 40.800 0.135 0.000 1.199 62 D HN 0.804 nan 8.370 nan 0.000 0.426 63 E N 3.408 123.682 120.200 0.124 0.000 2.118 63 E HA -0.242 4.114 4.350 0.010 0.000 0.195 63 E C 1.472 177.810 176.600 -0.436 0.000 0.992 63 E CA 0.931 57.139 56.400 -0.320 0.000 0.804 63 E CB -0.036 29.639 29.700 -0.042 0.000 0.741 63 E HN 0.409 nan 8.360 nan 0.000 0.458 64 R N 0.353 120.771 120.500 -0.137 0.000 2.200 64 R HA -0.159 4.187 4.340 0.010 0.000 0.234 64 R C 2.161 178.354 176.300 -0.178 0.000 1.127 64 R CA 1.586 57.603 56.100 -0.138 0.000 0.989 64 R CB -0.130 30.149 30.300 -0.035 0.000 0.869 64 R HN 0.313 nan 8.270 nan 0.000 0.459 65 E N 0.529 120.657 120.200 -0.119 0.000 2.042 65 E HA -0.132 4.225 4.350 0.010 0.000 0.189 65 E C 1.822 178.347 176.600 -0.125 0.000 0.974 65 E CA 1.220 57.599 56.400 -0.036 0.000 0.806 65 E CB -0.323 29.448 29.700 0.119 0.000 0.769 65 E HN 0.456 nan 8.360 nan 0.000 0.451 66 W N 0.347 121.459 121.300 -0.313 0.000 2.539 66 W HA 0.075 4.741 4.660 0.010 0.000 0.281 66 W C 1.492 177.632 176.519 -0.631 0.000 1.220 66 W CA 0.037 56.983 57.345 -0.665 0.000 1.332 66 W CB -0.902 28.128 29.460 -0.718 0.000 1.095 66 W HN 0.151 nan 8.180 nan 0.000 0.571 67 L N 2.952 123.330 121.223 -1.409 0.000 2.012 67 L HA -0.075 4.271 4.340 0.010 0.000 0.210 67 L C -0.562 175.910 176.870 -0.664 0.000 1.073 67 L CA 2.268 56.306 54.840 -1.337 0.000 0.748 67 L CB -1.952 39.253 42.059 -1.423 0.000 0.891 67 L HN -0.252 nan 8.230 nan 0.000 0.431 68 P HA -0.133 nan 4.420 nan 0.000 0.218 68 P C 1.256 178.372 177.300 -0.307 0.000 1.149 68 P CA 1.399 64.230 63.100 -0.449 0.000 0.817 68 P CB -0.079 31.381 31.700 -0.400 0.000 0.785 69 R N -1.576 118.760 120.500 -0.273 0.000 2.307 69 R HA 0.059 4.405 4.340 0.010 0.000 0.199 69 R C 0.389 176.617 176.300 -0.119 0.000 1.000 69 R CA 0.524 56.527 56.100 -0.161 0.000 1.023 69 R CB -0.393 29.837 30.300 -0.117 0.000 0.908 69 R HN 0.211 nan 8.270 nan 0.000 0.473 70 C N 0.029 119.242 119.300 -0.146 0.000 2.849 70 C HA 0.429 4.895 4.460 0.010 0.000 0.271 70 C C 0.797 175.812 174.990 0.041 0.000 1.519 70 C CA -0.505 58.488 59.018 -0.040 0.000 1.783 70 C CB -0.178 27.534 27.740 -0.047 0.000 2.869 70 C HN 0.498 nan 8.230 nan 0.000 0.527 71 A N 0.559 123.380 122.820 0.001 0.000 2.783 71 A HA -0.040 4.286 4.320 0.010 0.000 0.292 71 A C 0.829 178.476 177.584 0.105 0.000 1.495 71 A CA 0.826 52.913 52.037 0.083 0.000 0.787 71 A CB -1.739 17.356 19.000 0.157 0.000 1.017 71 A HN 0.993 nan 8.150 nan 0.000 0.516 72 G N -1.356 107.418 108.800 -0.044 0.000 2.544 72 G HA2 0.633 4.599 3.960 0.010 0.000 0.242 72 G HA3 0.633 4.599 3.960 0.010 0.000 0.242 72 G C 0.438 175.317 174.900 -0.036 0.000 1.247 72 G CA 0.389 45.465 45.100 -0.041 0.000 0.840 72 G HN 1.689 nan 8.290 nan 0.000 0.578 73 G N -1.184 107.637 108.800 0.034 0.000 2.798 73 G HA2 0.575 4.541 3.960 0.010 0.000 0.286 73 G HA3 0.575 4.541 3.960 0.010 0.000 0.286 73 G C -1.742 173.133 174.900 -0.041 0.000 1.389 73 G CA -0.896 44.229 45.100 0.041 0.000 0.894 73 G HN 0.496 nan 8.290 nan 0.000 0.488 74 Y N -0.120 120.307 120.300 0.212 0.000 2.361 74 Y HA 0.558 5.113 4.550 0.010 0.000 0.332 74 Y C 0.590 176.502 175.900 0.019 0.000 1.101 74 Y CA -0.459 57.680 58.100 0.065 0.000 1.137 74 Y CB 2.218 40.646 38.460 -0.054 0.000 1.207 74 Y HN 0.307 nan 8.280 nan 0.000 0.463 75 K N 4.163 124.604 120.400 0.070 0.000 2.507 75 K HA 0.364 4.690 4.320 0.010 0.000 0.253 75 K C -0.418 176.335 176.600 0.256 0.000 0.969 75 K CA -0.227 56.078 56.287 0.028 0.000 0.908 75 K CB 0.520 32.856 32.500 -0.273 0.000 1.127 75 K HN 0.846 nan 8.250 nan 0.000 0.437 76 L N 2.333 123.682 121.223 0.211 0.000 2.509 76 L HA 0.275 4.621 4.340 0.010 0.000 0.222 76 L C 1.014 177.858 176.870 -0.043 0.000 1.123 76 L CA 0.386 55.330 54.840 0.174 0.000 0.856 76 L CB 0.301 42.390 42.059 0.050 0.000 0.985 76 L HN 0.895 nan 8.230 nan 0.000 0.456 77 G N -0.223 108.469 108.800 -0.180 0.000 2.336 77 G HA2 0.319 4.285 3.960 0.010 0.000 0.286 77 G HA3 0.319 4.285 3.960 0.010 0.000 0.286 77 G C -1.751 173.046 174.900 -0.172 0.000 1.269 77 G CA -0.745 44.075 45.100 -0.467 0.000 0.873 77 G HN -0.118 nan 8.290 nan 0.000 0.494 78 I N 0.519 120.992 120.570 -0.162 0.000 2.465 78 I HA 0.495 4.671 4.170 0.010 0.000 0.291 78 I C 0.225 176.220 176.117 -0.203 0.000 1.014 78 I CA -0.763 60.442 61.300 -0.158 0.000 1.093 78 I CB 2.246 40.039 38.000 -0.346 0.000 1.267 78 I HN 0.486 nan 8.210 nan 0.000 0.431 79 R N 5.743 126.063 120.500 -0.301 0.000 2.202 79 R HA 0.427 4.773 4.340 0.010 0.000 0.334 79 R C -1.615 174.329 176.300 -0.593 0.000 1.036 79 R CA -0.281 55.457 56.100 -0.604 0.000 0.878 79 R CB 0.509 30.421 30.300 -0.646 0.000 1.067 79 R HN 0.375 nan 8.270 nan 0.000 0.457 80 F N 3.009 122.564 119.950 -0.659 0.000 2.391 80 F HA 0.280 4.814 4.527 0.012 0.000 0.359 80 F C 0.320 175.985 175.800 -0.224 0.000 1.122 80 F CA -0.312 57.346 58.000 -0.568 0.000 1.120 80 F CB 1.587 39.831 39.000 -1.261 0.000 1.142 80 F HN 0.476 nan 8.300 nan 0.000 0.483 81 E N 2.730 123.112 120.200 0.304 0.000 2.210 81 E HA 0.331 4.687 4.350 0.010 0.000 0.266 81 E C -0.357 176.382 176.600 0.232 0.000 0.883 81 E CA -0.450 56.083 56.400 0.221 0.000 0.761 81 E CB 0.704 30.435 29.700 0.051 0.000 1.156 81 E HN 0.596 nan 8.360 nan 0.000 0.412 82 N N 2.582 121.382 118.700 0.166 0.000 2.850 82 N HA -0.195 4.551 4.740 0.010 0.000 0.249 82 N C -0.229 175.201 175.510 -0.133 0.000 1.060 82 N CA 0.995 54.040 53.050 -0.008 0.000 0.825 82 N CB -1.304 37.118 38.487 -0.109 0.000 1.132 82 N HN 0.622 nan 8.380 nan 0.000 0.564 83 W N 0.623 121.887 121.300 -0.061 0.000 2.453 83 W HA 0.155 4.819 4.660 0.007 0.000 0.289 83 W C 2.144 178.546 176.519 -0.195 0.000 1.215 83 W CA 1.239 58.491 57.345 -0.154 0.000 1.297 83 W CB -0.058 29.392 29.460 -0.017 0.000 1.113 83 W HN 0.036 nan 8.180 nan 0.000 0.551 84 S N -1.466 114.307 115.700 0.122 0.000 3.128 84 S HA 0.094 4.570 4.470 0.010 0.000 0.171 84 S C 0.009 174.608 174.600 -0.003 0.000 0.707 84 S CA -0.405 57.817 58.200 0.036 0.000 0.851 84 S CB -0.439 62.798 63.200 0.062 0.000 0.872 84 S HN -0.248 nan 8.310 nan 0.000 0.724 85 E N 2.969 123.187 120.200 0.030 0.000 2.344 85 E HA 0.282 4.638 4.350 0.010 0.000 0.270 85 E C -2.597 174.014 176.600 0.018 0.000 1.021 85 E CA -2.160 54.251 56.400 0.017 0.000 0.887 85 E CB 0.215 29.931 29.700 0.028 0.000 0.997 85 E HN 0.130 nan 8.360 nan 0.000 0.429 86 P HA 0.018 nan 4.420 nan 0.000 0.265 86 P C 0.728 178.044 177.300 0.025 0.000 1.193 86 P CA 0.738 63.832 63.100 -0.009 0.000 0.765 86 P CB 0.509 32.199 31.700 -0.017 0.000 0.823 87 G N 1.677 110.501 108.800 0.040 0.000 2.189 87 G HA2 -0.277 3.689 3.960 0.010 0.000 0.267 87 G HA3 -0.277 3.689 3.960 0.010 0.000 0.267 87 G C 0.036 175.020 174.900 0.139 0.000 0.975 87 G CA -0.073 45.076 45.100 0.080 0.000 0.644 87 G HN 0.583 nan 8.290 nan 0.000 0.537 88 E N -0.091 120.183 120.200 0.123 0.000 2.249 88 E HA 0.571 4.927 4.350 0.010 0.000 0.280 88 E C -0.021 176.716 176.600 0.229 0.000 1.016 88 E CA -0.568 55.909 56.400 0.127 0.000 0.830 88 E CB 0.736 30.486 29.700 0.083 0.000 1.081 88 E HN 0.611 nan 8.360 nan 0.000 0.395 89 Y N 0.942 121.305 120.300 0.105 0.000 2.665 89 Y HA 0.755 5.311 4.550 0.010 0.000 0.336 89 Y C -0.895 175.097 175.900 0.153 0.000 1.085 89 Y CA -1.451 56.678 58.100 0.050 0.000 1.096 89 Y CB 1.077 39.468 38.460 -0.115 0.000 1.301 89 Y HN 0.473 nan 8.280 nan 0.000 0.493 90 F N -1.699 118.291 119.950 0.067 0.000 2.741 90 F HA 0.706 5.239 4.527 0.010 0.000 0.313 90 F C -2.423 173.346 175.800 -0.051 0.000 1.153 90 F CA -2.028 55.977 58.000 0.008 0.000 0.931 90 F CB 1.052 40.082 39.000 0.050 0.000 1.335 90 F HN 0.467 nan 8.300 nan 0.000 0.460 91 Y N 0.518 121.015 120.300 0.328 0.000 2.387 91 Y HA 0.373 4.930 4.550 0.011 0.000 0.336 91 Y C -0.291 175.817 175.900 0.346 0.000 1.067 91 Y CA -0.606 57.580 58.100 0.143 0.000 1.114 91 Y CB 1.256 39.708 38.460 -0.013 0.000 1.208 91 Y HN 0.796 nan 8.280 nan 0.000 0.458 92 H N 5.309 124.556 119.070 0.295 0.000 2.690 92 H HA 0.353 4.915 4.556 0.011 0.000 0.280 92 H C -2.768 172.575 175.328 0.025 0.000 1.138 92 H CA -2.604 53.588 56.048 0.240 0.000 1.241 92 H CB 0.878 30.830 29.762 0.318 0.000 1.394 92 H HN 0.399 nan 8.280 nan 0.000 0.489 93 P HA 0.120 nan 4.420 nan 0.000 0.283 93 P C -0.850 176.394 177.300 -0.094 0.000 1.271 93 P CA -0.731 62.253 63.100 -0.194 0.000 0.841 93 P CB 1.323 32.821 31.700 -0.337 0.000 1.122 94 F N 0.891 120.888 119.950 0.079 0.000 2.515 94 F HA 0.401 4.934 4.527 0.010 0.000 0.353 94 F C 1.025 176.843 175.800 0.030 0.000 1.213 94 F CA 0.163 58.234 58.000 0.119 0.000 1.194 94 F CB -0.458 38.577 39.000 0.058 0.000 1.488 94 F HN 0.313 nan 8.300 nan 0.000 0.619 95 E N 2.101 122.264 120.200 -0.061 0.000 2.481 95 E HA 0.294 4.650 4.350 0.010 0.000 0.301 95 E C -0.939 175.284 176.600 -0.629 0.000 0.948 95 E CA -0.798 55.471 56.400 -0.219 0.000 0.804 95 E CB 1.352 31.086 29.700 0.056 0.000 1.265 95 E HN 0.432 nan 8.360 nan 0.000 0.406 96 R N 2.800 123.001 120.500 -0.499 0.000 2.539 96 R HA 0.363 4.709 4.340 0.010 0.000 0.275 96 R C -0.005 176.234 176.300 -0.102 0.000 1.077 96 R CA -0.409 55.442 56.100 -0.416 0.000 1.097 96 R CB 0.655 30.842 30.300 -0.187 0.000 1.018 96 R HN 0.425 nan 8.270 nan 0.000 0.483 97 L N 3.094 124.340 121.223 0.038 0.000 2.416 97 L HA 0.180 4.526 4.340 0.010 0.000 0.272 97 L C 0.797 177.683 176.870 0.027 0.000 1.161 97 L CA 0.091 54.969 54.840 0.063 0.000 0.845 97 L CB 0.455 42.605 42.059 0.151 0.000 1.119 97 L HN 0.404 nan 8.230 nan 0.000 0.464 98 R N 1.631 122.128 120.500 -0.005 0.000 2.679 98 R HA 0.448 4.794 4.340 0.010 0.000 0.269 98 R C -0.932 175.397 176.300 0.049 0.000 1.076 98 R CA -0.530 55.569 56.100 -0.001 0.000 1.160 98 R CB 0.922 31.201 30.300 -0.034 0.000 1.054 98 R HN 0.312 nan 8.270 nan 0.000 0.507 99 V N 2.342 122.292 119.914 0.059 0.000 2.487 99 V HA 0.342 4.468 4.120 0.010 0.000 0.298 99 V C -0.587 175.579 176.094 0.121 0.000 1.028 99 V CA -0.727 61.645 62.300 0.120 0.000 0.860 99 V CB 1.953 33.829 31.823 0.089 0.000 0.991 99 V HN 0.406 nan 8.190 nan 0.000 0.427 100 V N 3.552 123.610 119.914 0.239 0.000 2.444 100 V HA 0.454 4.580 4.120 0.010 0.000 0.294 100 V C -0.132 176.212 176.094 0.417 0.000 1.022 100 V CA -0.572 61.834 62.300 0.177 0.000 0.850 100 V CB 1.503 33.249 31.823 -0.128 0.000 0.992 100 V HN 0.987 nan 8.190 nan 0.000 0.426 101 D N 4.391 124.948 120.400 0.262 0.000 2.708 101 D HA -0.196 4.450 4.640 0.010 0.000 0.236 101 D C 1.310 177.826 176.300 0.361 0.000 1.146 101 D CA 1.829 56.013 54.000 0.308 0.000 0.662 101 D CB -1.083 39.940 40.800 0.371 0.000 1.059 101 D HN 1.424 nan 8.370 nan 0.000 0.428 102 G N -1.643 107.276 108.800 0.198 0.000 2.199 102 G HA2 -0.313 3.653 3.960 0.010 0.000 0.254 102 G HA3 -0.313 3.653 3.960 0.010 0.000 0.254 102 G C 0.128 174.875 174.900 -0.253 0.000 0.982 102 G CA 0.196 45.271 45.100 -0.041 0.000 0.632 102 G HN 0.399 nan 8.290 nan 0.000 0.529 103 F N 1.487 121.525 119.950 0.147 0.000 2.520 103 F HA 0.565 5.097 4.527 0.009 0.000 0.322 103 F C 0.435 176.331 175.800 0.159 0.000 1.103 103 F CA -0.899 57.114 58.000 0.022 0.000 0.926 103 F CB 1.474 40.262 39.000 -0.354 0.000 1.154 103 F HN 0.244 nan 8.300 nan 0.000 0.453 104 N N 1.913 120.766 118.700 0.255 0.000 2.399 104 N HA 0.063 4.809 4.740 0.010 0.000 0.250 104 N C 0.749 176.469 175.510 0.351 0.000 1.272 104 N CA -0.373 52.831 53.050 0.257 0.000 0.928 104 N CB 0.532 39.133 38.487 0.190 0.000 1.158 104 N HN 0.484 nan 8.380 nan 0.000 0.463 105 M N -0.114 119.660 119.600 0.291 0.000 2.279 105 M HA -0.073 4.413 4.480 0.010 0.000 0.264 105 M C 1.827 178.427 176.300 0.499 0.000 1.062 105 M CA 1.325 56.807 55.300 0.303 0.000 1.099 105 M CB -1.854 30.753 32.600 0.011 0.000 1.394 105 M HN 0.833 nan 8.290 nan 0.000 0.426 106 A N 0.262 123.338 122.820 0.427 0.000 1.902 106 A HA -0.139 4.187 4.320 0.010 0.000 0.217 106 A C 2.139 179.938 177.584 0.358 0.000 1.181 106 A CA 1.350 53.653 52.037 0.443 0.000 0.623 106 A CB -0.415 18.704 19.000 0.198 0.000 0.818 106 A HN 0.425 nan 8.150 nan 0.000 0.443 107 E N -0.748 119.587 120.200 0.226 0.000 2.051 107 E HA -0.234 4.122 4.350 0.010 0.000 0.192 107 E C 1.849 178.472 176.600 0.039 0.000 0.991 107 E CA 1.269 57.705 56.400 0.060 0.000 0.799 107 E CB -0.436 29.246 29.700 -0.030 0.000 0.748 107 E HN 0.888 nan 8.360 nan 0.000 0.449 108 W N 0.072 121.518 121.300 0.243 0.000 2.363 108 W HA -0.166 4.501 4.660 0.012 0.000 0.296 108 W C 2.262 179.014 176.519 0.389 0.000 1.212 108 W CA 0.284 57.784 57.345 0.258 0.000 1.260 108 W CB -0.621 28.980 29.460 0.235 0.000 1.131 108 W HN 0.221 nan 8.180 nan 0.000 0.530 109 W N 0.623 122.269 121.300 0.577 0.000 2.358 109 W HA -0.175 4.489 4.660 0.008 0.000 0.303 109 W C 1.906 178.514 176.519 0.148 0.000 1.208 109 W CA 1.759 59.322 57.345 0.364 0.000 1.274 109 W CB -0.640 29.067 29.460 0.411 0.000 1.138 109 W HN -0.228 nan 8.180 nan 0.000 0.515 110 L N 0.385 121.694 121.223 0.144 0.000 2.191 110 L HA -0.159 4.187 4.340 0.010 0.000 0.212 110 L C 2.575 179.339 176.870 -0.176 0.000 1.103 110 L CA 1.298 56.060 54.840 -0.130 0.000 0.769 110 L CB -1.089 40.977 42.059 0.012 0.000 0.908 110 L HN 0.134 nan 8.230 nan 0.000 0.438 111 A N -0.426 122.360 122.820 -0.057 0.000 1.911 111 A HA 0.028 4.354 4.320 0.010 0.000 0.212 111 A C 1.630 179.192 177.584 -0.037 0.000 1.189 111 A CA 1.294 53.305 52.037 -0.043 0.000 0.639 111 A CB 0.008 19.006 19.000 -0.003 0.000 0.839 111 A HN 0.262 nan 8.150 nan 0.000 0.449 112 V N -3.389 116.531 119.914 0.010 0.000 3.017 112 V HA 0.582 4.708 4.120 0.010 0.000 0.354 112 V C 0.622 176.607 176.094 -0.181 0.000 1.389 112 V CA -0.027 62.263 62.300 -0.016 0.000 1.163 112 V CB -0.344 31.562 31.823 0.138 0.000 1.178 112 V HN 0.415 nan 8.190 nan 0.000 0.547 118 S N 2.480 118.211 115.700 0.051 0.000 2.600 118 S HA 0.465 4.941 4.470 0.010 0.000 0.265 118 S C 1.325 175.772 174.600 -0.254 0.000 1.325 118 S CA -0.578 57.630 58.200 0.014 0.000 1.002 118 S CB 0.283 63.450 63.200 -0.055 0.000 0.921 118 S HN 0.632 nan 8.310 nan 0.000 0.554 119 F N 2.590 122.039 119.950 -0.834 0.000 2.065 119 F HA -0.149 4.386 4.527 0.013 0.000 0.298 119 F C 2.560 177.965 175.800 -0.658 0.000 1.112 119 F CA 2.496 59.600 58.000 -1.492 0.000 1.212 119 F CB -1.242 36.875 39.000 -1.470 0.000 0.975 119 F HN 0.750 nan 8.300 nan 0.000 0.476 120 S N -0.601 114.664 115.700 -0.725 0.000 2.383 120 S HA -0.240 4.236 4.470 0.010 0.000 0.227 120 S C 2.037 176.421 174.600 -0.360 0.000 1.026 120 S CA 1.130 59.083 58.200 -0.412 0.000 0.981 120 S CB -0.938 62.423 63.200 0.270 0.000 0.818 120 S HN 0.720 nan 8.310 nan 0.000 0.472 121 E N 1.768 121.570 120.200 -0.662 0.000 2.077 121 E HA -0.093 4.263 4.350 0.010 0.000 0.193 121 E C 2.127 178.516 176.600 -0.353 0.000 0.989 121 E CA 1.007 56.907 56.400 -0.835 0.000 0.800 121 E CB -0.443 28.789 29.700 -0.780 0.000 0.746 121 E HN 0.665 nan 8.360 nan 0.000 0.452 122 A N -0.037 122.600 122.820 -0.305 0.000 1.929 122 A HA -0.125 4.201 4.320 0.010 0.000 0.216 122 A C 2.256 179.836 177.584 -0.006 0.000 1.176 122 A CA 1.234 53.211 52.037 -0.099 0.000 0.628 122 A CB -0.393 18.574 19.000 -0.055 0.000 0.816 122 A HN 0.500 nan 8.150 nan 0.000 0.444 123 C N -2.474 116.623 119.300 -0.338 0.000 2.735 123 C HA 0.352 4.818 4.460 0.010 0.000 0.271 123 C C -0.118 174.551 174.990 -0.536 0.000 1.281 123 C CA -0.418 58.323 59.018 -0.462 0.000 1.719 123 C CB -1.249 25.964 27.740 -0.878 0.000 2.024 123 C HN 0.505 nan 8.230 nan 0.000 0.566 124 Y N -0.357 119.874 120.300 -0.114 0.000 2.406 124 Y HA 0.399 4.954 4.550 0.009 0.000 0.340 124 Y C 0.857 176.775 175.900 0.030 0.000 0.975 124 Y CA -1.021 57.071 58.100 -0.014 0.000 1.056 124 Y CB 0.619 39.066 38.460 -0.022 0.000 1.210 124 Y HN -0.097 nan 8.280 nan 0.000 0.448 125 L N 0.603 121.980 121.223 0.257 0.000 1.990 125 L HA -0.252 4.094 4.340 0.010 0.000 0.213 125 L C 1.868 178.738 176.870 -0.000 0.000 1.072 125 L CA 2.084 56.990 54.840 0.109 0.000 0.755 125 L CB -0.700 41.424 42.059 0.108 0.000 0.889 125 L HN 0.767 nan 8.230 nan 0.000 0.432 126 T N -2.058 112.521 114.554 0.042 0.000 2.760 126 T HA -0.323 4.033 4.350 0.010 0.000 0.269 126 T C 1.701 176.262 174.700 -0.232 0.000 1.047 126 T CA 1.906 63.940 62.100 -0.109 0.000 1.139 126 T CB -0.495 68.357 68.868 -0.026 0.000 0.855 126 T HN 0.488 nan 8.240 nan 0.000 0.471 127 H N 1.250 120.192 119.070 -0.213 0.000 2.319 127 H HA -0.061 4.501 4.556 0.010 0.000 0.299 127 H C 2.539 177.680 175.328 -0.312 0.000 1.092 127 H CA 1.527 57.376 56.048 -0.332 0.000 1.302 127 H CB 0.158 29.875 29.762 -0.076 0.000 1.373 127 H HN 0.039 nan 8.280 nan 0.000 0.497 128 R N -0.106 120.397 120.500 0.005 0.000 2.081 128 R HA -0.095 4.251 4.340 0.010 0.000 0.235 128 R C 2.377 178.586 176.300 -0.151 0.000 1.131 128 R CA 0.832 56.914 56.100 -0.029 0.000 0.960 128 R CB -0.889 29.398 30.300 -0.021 0.000 0.856 128 R HN 0.315 nan 8.270 nan 0.000 0.436 129 L N 0.588 121.668 121.223 -0.238 0.000 2.043 129 L HA -0.213 4.133 4.340 0.010 0.000 0.212 129 L C 2.643 179.382 176.870 -0.218 0.000 1.075 129 L CA 1.516 56.187 54.840 -0.282 0.000 0.752 129 L CB -0.974 40.826 42.059 -0.431 0.000 0.891 129 L HN 0.170 nan 8.230 nan 0.000 0.432 130 C N -1.062 118.043 119.300 -0.325 0.000 2.453 130 C HA -0.113 4.353 4.460 0.010 0.000 0.277 130 C C 2.678 177.623 174.990 -0.075 0.000 1.262 130 C CA 0.272 59.126 59.018 -0.274 0.000 1.718 130 C CB -0.692 26.428 27.740 -1.032 0.000 2.031 130 C HN 0.516 nan 8.230 nan 0.000 0.480 131 E N 0.920 121.007 120.200 -0.187 0.000 2.118 131 E HA -0.155 4.201 4.350 0.010 0.000 0.195 131 E C 2.135 178.757 176.600 0.037 0.000 0.992 131 E CA 1.637 58.038 56.400 0.001 0.000 0.804 131 E CB -0.469 29.251 29.700 0.033 0.000 0.741 131 E HN 0.681 nan 8.360 nan 0.000 0.458 132 A N 0.325 123.140 122.820 -0.009 0.000 2.251 132 A HA 0.026 4.352 4.320 0.010 0.000 0.209 132 A C 0.490 178.074 177.584 -0.002 0.000 1.187 132 A CA 0.160 52.193 52.037 -0.007 0.000 0.823 132 A CB -0.197 18.781 19.000 -0.037 0.000 0.846 132 A HN 0.197 nan 8.150 nan 0.000 0.486 133 K N -0.146 120.268 120.400 0.024 0.000 3.096 133 K HA -0.147 4.179 4.320 0.010 0.000 0.266 133 K C -0.507 176.091 176.600 -0.003 0.000 1.043 133 K CA 0.462 56.770 56.287 0.035 0.000 0.758 133 K CB -0.997 31.523 32.500 0.033 0.000 1.260 133 K HN 0.409 nan 8.250 nan 0.000 0.481 134 R N 0.274 120.736 120.500 -0.062 0.000 2.531 134 R HA 0.439 4.785 4.340 0.010 0.000 0.273 134 R C 0.667 176.877 176.300 -0.150 0.000 1.070 134 R CA 0.150 56.181 56.100 -0.114 0.000 1.112 134 R CB 0.627 30.809 30.300 -0.198 0.000 1.049 134 R HN 0.341 nan 8.270 nan 0.000 0.508 135 A N 3.814 126.534 122.820 -0.167 0.000 2.332 135 A HA 0.332 4.658 4.320 0.010 0.000 0.258 135 A C -1.494 175.792 177.584 -0.498 0.000 1.087 135 A CA -1.087 50.752 52.037 -0.329 0.000 0.802 135 A CB 0.098 18.948 19.000 -0.249 0.000 1.042 135 A HN 0.505 nan 8.150 nan 0.000 0.489 136 P HA 0.085 nan 4.420 nan 0.000 0.249 136 P C -0.050 177.019 177.300 -0.385 0.000 1.229 136 P CA 0.557 63.346 63.100 -0.519 0.000 0.788 136 P CB 0.287 31.432 31.700 -0.926 0.000 1.072 137 R N -0.396 119.724 120.500 -0.634 0.000 2.686 137 R HA 0.491 4.837 4.340 0.010 0.000 0.286 137 R C 0.434 176.478 176.300 -0.427 0.000 0.969 137 R CA -1.071 54.681 56.100 -0.580 0.000 0.898 137 R CB 1.491 31.217 30.300 -0.957 0.000 1.183 137 R HN -0.073 nan 8.270 nan 0.000 0.456 138 M N 2.535 122.022 119.600 -0.189 0.000 2.207 138 M HA 0.036 4.522 4.480 0.010 0.000 0.311 138 M C 1.617 177.963 176.300 0.076 0.000 1.127 138 M CA 0.360 55.631 55.300 -0.048 0.000 1.181 138 M CB 0.324 32.917 32.600 -0.011 0.000 1.409 138 M HN 0.663 nan 8.290 nan 0.000 0.461 139 L N 1.120 122.431 121.223 0.147 0.000 2.187 139 L HA -0.248 4.098 4.340 0.010 0.000 0.213 139 L C 1.636 178.616 176.870 0.184 0.000 1.100 139 L CA 1.218 56.190 54.840 0.221 0.000 0.765 139 L CB -0.648 41.480 42.059 0.115 0.000 0.904 139 L HN 0.732 nan 8.230 nan 0.000 0.437 140 D N -0.834 119.637 120.400 0.119 0.000 2.363 140 D HA -0.018 4.628 4.640 0.010 0.000 0.226 140 D C 1.505 177.875 176.300 0.117 0.000 1.020 140 D CA 0.905 54.959 54.000 0.091 0.000 0.892 140 D CB 0.097 40.929 40.800 0.053 0.000 0.900 140 D HN 0.284 nan 8.370 nan 0.000 0.531 141 G N -0.112 108.798 108.800 0.183 0.000 2.213 141 G HA2 -0.264 3.702 3.960 0.010 0.000 0.226 141 G HA3 -0.264 3.702 3.960 0.010 0.000 0.226 141 G C 0.379 175.311 174.900 0.053 0.000 0.992 141 G CA 0.260 45.472 45.100 0.187 0.000 0.632 141 G HN 0.847 nan 8.290 nan 0.000 0.511 142 S N 0.799 116.511 115.700 0.019 0.000 2.576 142 S HA 0.676 5.152 4.470 0.010 0.000 0.276 142 S C 0.395 174.959 174.600 -0.060 0.000 1.339 142 S CA -0.627 57.567 58.200 -0.010 0.000 1.039 142 S CB 2.097 65.296 63.200 -0.001 0.000 0.902 142 S HN 0.905 nan 8.310 nan 0.000 0.516 143 L N 3.342 124.527 121.223 -0.063 0.000 2.456 143 L HA 0.247 4.593 4.340 0.010 0.000 0.272 143 L C 1.118 177.903 176.870 -0.142 0.000 1.189 143 L CA -0.499 54.271 54.840 -0.118 0.000 0.846 143 L CB -0.277 41.713 42.059 -0.116 0.000 1.111 143 L HN 0.864 nan 8.230 nan 0.000 0.475 144 F N 2.434 122.273 119.950 -0.184 0.000 2.269 144 F HA -0.038 4.495 4.527 0.010 0.000 0.301 144 F C 1.868 177.546 175.800 -0.204 0.000 1.082 144 F CA 1.010 58.879 58.000 -0.219 0.000 1.360 144 F CB -0.735 38.082 39.000 -0.305 0.000 1.041 144 F HN 0.521 nan 8.300 nan 0.000 0.512 145 A N 0.692 123.045 122.820 -0.778 0.000 1.986 145 A HA -0.136 4.190 4.320 0.010 0.000 0.220 145 A C 1.795 179.320 177.584 -0.099 0.000 1.171 145 A CA 1.516 53.293 52.037 -0.434 0.000 0.640 145 A CB -1.278 17.582 19.000 -0.233 0.000 0.811 145 A HN 0.622 nan 8.150 nan 0.000 0.451 160 Q N 0.210 120.011 119.800 0.001 0.000 2.408 160 Q HA 0.221 4.567 4.340 0.010 0.000 0.205 160 Q C 1.633 177.635 176.000 0.003 0.000 0.919 160 Q CA 0.461 56.266 55.803 0.004 0.000 0.932 160 Q CB 0.297 29.038 28.738 0.005 0.000 1.058 160 Q HN 0.196 nan 8.270 nan 0.000 0.517 161 R N 1.789 122.278 120.500 -0.019 0.000 2.148 161 R HA 0.014 4.360 4.340 0.010 0.000 0.227 161 R C 1.947 178.207 176.300 -0.068 0.000 1.103 161 R CA 1.524 57.595 56.100 -0.048 0.000 0.983 161 R CB -0.684 29.572 30.300 -0.074 0.000 0.874 161 R HN 0.379 nan 8.270 nan 0.000 0.451 162 A N -0.438 122.353 122.820 -0.049 0.000 1.968 162 A HA -0.108 4.218 4.320 0.010 0.000 0.217 162 A C 2.007 179.529 177.584 -0.104 0.000 1.169 162 A CA 1.230 53.237 52.037 -0.050 0.000 0.638 162 A CB -0.365 18.633 19.000 -0.003 0.000 0.812 162 A HN 0.360 nan 8.150 nan 0.000 0.446 163 Q N -1.122 118.574 119.800 -0.172 0.000 2.172 163 Q HA 0.029 4.375 4.340 0.010 0.000 0.200 163 Q C -0.614 174.934 176.000 -0.754 0.000 0.964 163 Q CA 1.107 56.649 55.803 -0.435 0.000 0.855 163 Q CB -0.131 28.324 28.738 -0.471 0.000 0.918 163 Q HN 0.578 nan 8.270 nan 0.000 0.444 164 F N 0.796 120.721 119.950 -0.042 0.000 2.660 164 F HA 0.361 4.894 4.527 0.010 0.000 0.352 164 F C -2.159 173.659 175.800 0.031 0.000 1.257 164 F CA -2.254 55.770 58.000 0.039 0.000 1.200 164 F CB 1.614 40.637 39.000 0.039 0.000 1.473 164 F HN -0.077 nan 8.300 nan 0.000 0.561 165 P HA 0.074 nan 4.420 nan 0.000 0.225 165 P C -0.485 176.656 177.300 -0.265 0.000 1.830 165 P CA -0.199 62.800 63.100 -0.167 0.000 1.051 165 P CB -0.775 30.778 31.700 -0.245 0.000 1.929 166 Y N 0.837 121.111 120.300 -0.044 0.000 2.511 166 Y HA 0.482 5.038 4.550 0.010 0.000 0.347 166 Y C 0.294 176.009 175.900 -0.308 0.000 1.257 166 Y CA -0.819 57.285 58.100 0.007 0.000 1.469 166 Y CB 0.196 38.690 38.460 0.057 0.000 1.353 166 Y HN 0.370 nan 8.280 nan 0.000 0.617 167 A N 2.045 124.833 122.820 -0.054 0.000 3.120 167 A HA 0.820 5.146 4.320 0.010 0.000 0.213 167 A C -1.782 175.580 177.584 -0.371 0.000 1.202 167 A CA -0.968 50.865 52.037 -0.340 0.000 0.876 167 A CB 0.465 19.342 19.000 -0.205 0.000 1.456 167 A HN 0.811 nan 8.150 nan 0.000 0.530 168 Y N -1.605 118.727 120.300 0.054 0.000 2.576 168 Y HA 0.589 5.145 4.550 0.010 0.000 0.346 168 Y C -0.467 175.200 175.900 -0.388 0.000 1.018 168 Y CA -0.459 57.599 58.100 -0.071 0.000 1.050 168 Y CB 1.840 40.394 38.460 0.157 0.000 1.280 168 Y HN 0.702 nan 8.280 nan 0.000 0.474 169 H N 1.586 120.716 119.070 0.100 0.000 2.492 169 H HA 0.688 5.250 4.556 0.010 0.000 0.345 169 H C -1.058 174.281 175.328 0.018 0.000 1.136 169 H CA -0.837 55.181 56.048 -0.050 0.000 1.202 169 H CB 1.545 31.330 29.762 0.038 0.000 1.524 169 H HN 0.568 nan 8.280 nan 0.000 0.506 170 F N -1.419 118.700 119.950 0.282 0.000 2.779 170 F HA 0.289 4.822 4.527 0.011 0.000 0.316 170 F C -1.314 174.587 175.800 0.168 0.000 1.164 170 F CA -1.443 56.675 58.000 0.197 0.000 0.924 170 F CB 1.320 40.447 39.000 0.212 0.000 1.348 170 F HN 0.321 nan 8.300 nan 0.000 0.467 171 D N 1.289 121.985 120.400 0.493 0.000 2.317 171 D HA 0.337 4.983 4.640 0.010 0.000 0.252 171 D C 0.889 177.363 176.300 0.290 0.000 1.174 171 D CA 0.447 54.639 54.000 0.320 0.000 0.866 171 D CB 2.099 43.016 40.800 0.196 0.000 1.127 171 D HN 0.800 nan 8.370 nan 0.000 0.467 172 A N 4.723 127.714 122.820 0.286 0.000 1.902 172 A HA -0.199 4.127 4.320 0.010 0.000 0.217 172 A C 1.764 179.418 177.584 0.116 0.000 1.181 172 A CA 1.260 53.427 52.037 0.217 0.000 0.623 172 A CB -0.142 18.975 19.000 0.195 0.000 0.818 172 A HN 0.654 nan 8.150 nan 0.000 0.443 173 D N -0.302 120.166 120.400 0.113 0.000 2.092 173 D HA -0.139 4.507 4.640 0.010 0.000 0.193 173 D C 1.952 178.289 176.300 0.063 0.000 0.994 173 D CA 1.366 55.419 54.000 0.088 0.000 0.828 173 D CB -0.236 40.617 40.800 0.088 0.000 0.963 173 D HN 0.432 nan 8.370 nan 0.000 0.450 174 E N 0.651 120.888 120.200 0.062 0.000 2.058 174 E HA -0.125 4.231 4.350 0.010 0.000 0.194 174 E C 2.315 178.927 176.600 0.020 0.000 0.997 174 E CA 0.352 56.778 56.400 0.044 0.000 0.801 174 E CB -0.651 29.077 29.700 0.047 0.000 0.746 174 E HN 0.162 nan 8.360 nan 0.000 0.450 175 V N 1.282 121.157 119.914 -0.065 0.000 2.343 175 V HA -0.218 3.908 4.120 0.010 0.000 0.247 175 V C 2.239 178.329 176.094 -0.006 0.000 1.051 175 V CA 2.152 64.372 62.300 -0.134 0.000 1.036 175 V CB -0.505 30.975 31.823 -0.572 0.000 0.654 175 V HN 0.259 nan 8.190 nan 0.000 0.451 176 A N -0.072 122.755 122.820 0.012 0.000 1.883 176 A HA -0.276 4.050 4.320 0.010 0.000 0.217 176 A C 2.356 179.863 177.584 -0.128 0.000 1.186 176 A CA 2.190 54.260 52.037 0.055 0.000 0.624 176 A CB -0.726 18.371 19.000 0.162 0.000 0.822 176 A HN 0.592 nan 8.150 nan 0.000 0.444 177 R N -2.202 118.253 120.500 -0.076 0.000 2.081 177 R HA -0.179 4.167 4.340 0.010 0.000 0.235 177 R C 2.113 178.324 176.300 -0.148 0.000 1.131 177 R CA 1.951 57.971 56.100 -0.134 0.000 0.960 177 R CB -0.491 29.794 30.300 -0.026 0.000 0.856 177 R HN 0.684 nan 8.270 nan 0.000 0.436 178 Y N 0.648 120.862 120.300 -0.142 0.000 2.200 178 Y HA -0.150 4.406 4.550 0.010 0.000 0.290 178 Y C 1.709 177.544 175.900 -0.108 0.000 1.137 178 Y CA 1.572 59.618 58.100 -0.090 0.000 1.163 178 Y CB -0.056 38.395 38.460 -0.016 0.000 0.988 178 Y HN 0.015 nan 8.280 nan 0.000 0.518 179 L N -0.331 120.858 121.223 -0.057 0.000 2.109 179 L HA -0.182 4.164 4.340 0.010 0.000 0.207 179 L C 2.741 179.422 176.870 -0.314 0.000 1.086 179 L CA 1.339 56.122 54.840 -0.095 0.000 0.760 179 L CB -0.878 41.236 42.059 0.091 0.000 0.910 179 L HN 0.337 nan 8.230 nan 0.000 0.437 180 S N -0.501 114.665 115.700 -0.889 0.000 2.383 180 S HA -0.289 4.187 4.470 0.010 0.000 0.229 180 S C 1.838 175.919 174.600 -0.865 0.000 1.030 180 S CA 1.591 58.718 58.200 -1.788 0.000 1.002 180 S CB -0.393 61.369 63.200 -2.397 0.000 0.829 180 S HN 0.504 nan 8.310 nan 0.000 0.467 181 E N 0.043 119.908 120.200 -0.558 0.000 2.047 181 E HA -0.183 4.173 4.350 0.010 0.000 0.191 181 E C 1.945 178.377 176.600 -0.279 0.000 0.987 181 E CA 1.174 57.353 56.400 -0.368 0.000 0.799 181 E CB -0.360 29.147 29.700 -0.321 0.000 0.752 181 E HN 0.741 nan 8.360 nan 0.000 0.449 182 Y N 0.632 120.683 120.300 -0.416 0.000 2.097 182 Y HA -0.290 4.267 4.550 0.010 0.000 0.282 182 Y C 2.055 177.847 175.900 -0.180 0.000 1.152 182 Y CA 2.173 60.093 58.100 -0.301 0.000 1.136 182 Y CB -0.411 37.873 38.460 -0.294 0.000 0.975 182 Y HN 0.133 nan 8.280 nan 0.000 0.498 183 A N 0.179 123.048 122.820 0.082 0.000 1.898 183 A HA -0.125 4.202 4.320 0.010 0.000 0.216 183 A C 2.245 179.837 177.584 0.013 0.000 1.181 183 A CA 1.775 53.887 52.037 0.125 0.000 0.620 183 A CB -1.077 18.141 19.000 0.363 0.000 0.819 183 A HN 0.586 nan 8.150 nan 0.000 0.442 184 I N -0.006 120.525 120.570 -0.064 0.000 2.226 184 I HA -0.275 3.901 4.170 0.010 0.000 0.245 184 I C 2.874 178.937 176.117 -0.089 0.000 1.100 184 I CA 1.029 62.297 61.300 -0.054 0.000 1.374 184 I CB -0.303 37.632 38.000 -0.108 0.000 1.057 184 I HN 0.337 nan 8.210 nan 0.000 0.413 185 A N 0.526 123.252 122.820 -0.156 0.000 2.076 185 A HA -0.169 4.157 4.320 0.010 0.000 0.220 185 A C 2.126 179.602 177.584 -0.180 0.000 1.160 185 A CA 1.487 53.420 52.037 -0.174 0.000 0.653 185 A CB -0.511 18.351 19.000 -0.230 0.000 0.801 185 A HN 0.405 nan 8.150 nan 0.000 0.455 186 R N -1.972 118.415 120.500 -0.189 0.000 2.546 186 R HA 0.325 4.671 4.340 0.010 0.000 0.320 186 R C 0.929 177.183 176.300 -0.078 0.000 1.021 186 R CA 0.532 56.532 56.100 -0.167 0.000 1.088 186 R CB 0.316 30.467 30.300 -0.249 0.000 1.278 186 R HN 0.602 nan 8.270 nan 0.000 0.557 187 G N 0.212 108.987 108.800 -0.043 0.000 2.163 187 G HA2 -0.226 3.740 3.960 0.010 0.000 0.213 187 G HA3 -0.226 3.740 3.960 0.010 0.000 0.213 187 G C 0.050 174.969 174.900 0.031 0.000 0.991 187 G CA -0.336 44.760 45.100 -0.006 0.000 0.653 187 G HN 0.114 nan 8.290 nan 0.000 0.518 188 V N 2.056 122.005 119.914 0.059 0.000 2.479 188 V HA 0.264 4.390 4.120 0.010 0.000 0.281 188 V C 1.375 177.546 176.094 0.129 0.000 1.031 188 V CA -0.072 62.294 62.300 0.108 0.000 1.038 188 V CB 1.066 33.004 31.823 0.193 0.000 0.981 188 V HN 0.500 nan 8.190 nan 0.000 0.478 189 R N 4.621 125.184 120.500 0.105 0.000 2.442 189 R HA 0.139 4.485 4.340 0.010 0.000 0.291 189 R C -0.155 176.260 176.300 0.191 0.000 1.069 189 R CA -0.233 55.937 56.100 0.117 0.000 1.022 189 R CB 0.241 30.582 30.300 0.068 0.000 0.976 189 R HN 0.898 nan 8.270 nan 0.000 0.443 190 H N 3.877 122.999 119.070 0.087 0.000 2.481 190 H HA 0.361 4.923 4.556 0.010 0.000 0.333 190 H C -1.364 173.980 175.328 0.026 0.000 1.066 190 H CA -0.944 55.175 56.048 0.119 0.000 1.209 190 H CB 1.451 31.338 29.762 0.208 0.000 1.445 190 H HN 0.284 nan 8.280 nan 0.000 0.488 191 V N 6.496 126.319 119.914 -0.152 0.000 2.444 191 V HA 0.145 4.271 4.120 0.010 0.000 0.294 191 V C -0.316 175.535 176.094 -0.405 0.000 1.022 191 V CA -0.797 61.285 62.300 -0.363 0.000 0.850 191 V CB 1.656 33.273 31.823 -0.344 0.000 0.992 191 V HN 0.520 nan 8.190 nan 0.000 0.426 192 V N 4.610 124.269 119.914 -0.424 0.000 2.318 192 V HA 0.644 4.770 4.120 0.010 0.000 0.271 192 V C -0.346 175.671 176.094 -0.128 0.000 1.030 192 V CA 0.100 62.260 62.300 -0.232 0.000 0.844 192 V CB 1.028 32.750 31.823 -0.169 0.000 1.015 192 V HN 0.970 nan 8.190 nan 0.000 0.460 193 D N 2.117 122.472 120.400 -0.076 0.000 2.755 193 D HA 0.206 4.852 4.640 0.010 0.000 0.277 193 D C -1.825 174.483 176.300 0.013 0.000 1.261 193 D CA -0.518 53.484 54.000 0.003 0.000 0.759 193 D CB 2.370 43.179 40.800 0.015 0.000 1.279 193 D HN 0.383 nan 8.370 nan 0.000 0.420 194 D N 0.540 120.965 120.400 0.042 0.000 2.198 194 D HA 0.319 4.965 4.640 0.010 0.000 0.245 194 D C -0.116 176.213 176.300 0.047 0.000 1.079 194 D CA -0.300 53.722 54.000 0.037 0.000 0.854 194 D CB 2.122 42.946 40.800 0.040 0.000 1.148 194 D HN -0.008 nan 8.370 nan 0.000 0.456 195 V N 3.201 123.137 119.914 0.036 0.000 2.488 195 V HA 0.012 4.138 4.120 0.010 0.000 0.277 195 V C 1.257 177.383 176.094 0.053 0.000 1.046 195 V CA 0.308 62.637 62.300 0.049 0.000 0.986 195 V CB 1.295 33.133 31.823 0.025 0.000 0.989 195 V HN 0.503 nan 8.190 nan 0.000 0.475 196 Q N 2.318 122.170 119.800 0.086 0.000 2.423 196 Q HA 0.175 4.521 4.340 0.010 0.000 0.231 196 Q C 0.087 176.156 176.000 0.116 0.000 0.894 196 Q CA 0.315 56.169 55.803 0.086 0.000 0.938 196 Q CB 0.840 29.633 28.738 0.092 0.000 1.079 196 Q HN 0.861 nan 8.270 nan 0.000 0.552 197 H N -0.800 118.266 119.070 -0.007 0.000 2.974 197 H HA 0.412 4.974 4.556 0.010 0.000 0.366 197 H C -1.758 173.526 175.328 -0.073 0.000 1.155 197 H CA -0.694 55.301 56.048 -0.088 0.000 1.186 197 H CB 1.563 31.205 29.762 -0.201 0.000 1.799 197 H HN -0.208 nan 8.280 nan 0.000 0.541 198 V N 4.457 123.945 119.914 -0.710 0.000 2.347 198 V HA 0.500 4.626 4.120 0.010 0.000 0.280 198 V C 0.920 176.538 176.094 -0.794 0.000 1.021 198 V CA -0.146 61.824 62.300 -0.549 0.000 0.847 198 V CB 1.229 32.840 31.823 -0.354 0.000 0.990 198 V HN 0.977 nan 8.190 nan 0.000 0.444 199 G N 3.976 112.508 108.800 -0.446 0.000 2.415 199 G HA2 0.536 4.502 3.960 0.010 0.000 0.269 199 G HA3 0.536 4.502 3.960 0.010 0.000 0.269 199 G C -0.625 174.187 174.900 -0.148 0.000 1.209 199 G CA -0.235 44.739 45.100 -0.209 0.000 0.835 199 G HN 0.653 nan 8.290 nan 0.000 0.534 200 Q N 0.181 119.940 119.800 -0.068 0.000 2.375 200 Q HA 0.298 4.644 4.340 0.010 0.000 0.271 200 Q C -0.729 175.285 176.000 0.024 0.000 1.074 200 Q CA -0.952 54.832 55.803 -0.032 0.000 0.808 200 Q CB 2.399 31.116 28.738 -0.035 0.000 1.327 200 Q HN 0.784 nan 8.270 nan 0.000 0.441 201 D N -0.330 120.098 120.400 0.048 0.000 2.440 201 D HA -0.067 4.579 4.640 0.010 0.000 0.269 201 D C 0.600 176.915 176.300 0.025 0.000 1.249 201 D CA -0.276 53.746 54.000 0.038 0.000 1.055 201 D CB 0.416 41.233 40.800 0.028 0.000 1.104 201 D HN 0.654 nan 8.370 nan 0.000 0.561 202 E N -1.339 118.861 120.200 -0.000 0.000 2.515 202 E HA -0.104 4.252 4.350 0.010 0.000 0.201 202 E C 1.232 177.826 176.600 -0.009 0.000 1.071 202 E CA 0.565 56.961 56.400 -0.007 0.000 0.880 202 E CB -0.233 29.455 29.700 -0.019 0.000 0.828 202 E HN 0.308 nan 8.360 nan 0.000 0.540 203 R N -0.368 120.126 120.500 -0.009 0.000 2.437 203 R HA 0.190 4.536 4.340 0.010 0.000 0.257 203 R C 0.796 177.195 176.300 0.165 0.000 0.927 203 R CA 0.371 56.476 56.100 0.009 0.000 1.078 203 R CB 1.067 31.263 30.300 -0.172 0.000 1.161 203 R HN 0.327 nan 8.270 nan 0.000 0.529 204 G N 0.538 109.427 108.800 0.148 0.000 2.176 204 G HA2 -0.228 3.738 3.960 0.010 0.000 0.253 204 G HA3 -0.228 3.738 3.960 0.010 0.000 0.253 204 G C -0.370 174.648 174.900 0.196 0.000 0.979 204 G CA -0.223 44.963 45.100 0.142 0.000 0.641 204 G HN 0.152 nan 8.290 nan 0.000 0.530 205 W N 0.563 121.802 121.300 -0.101 0.000 2.202 205 W HA 0.674 5.340 4.660 0.010 0.000 0.332 205 W C 1.121 177.556 176.519 -0.140 0.000 1.263 205 W CA -1.100 56.168 57.345 -0.130 0.000 1.223 205 W CB 0.264 29.629 29.460 -0.159 0.000 1.128 205 W HN 0.097 nan 8.180 nan 0.000 0.573 206 I N 3.051 123.589 120.570 -0.053 0.000 2.533 206 I HA -0.075 4.101 4.170 0.010 0.000 0.284 206 I C 1.296 177.341 176.117 -0.119 0.000 1.109 206 I CA 0.418 61.552 61.300 -0.277 0.000 1.412 206 I CB 0.683 38.258 38.000 -0.708 0.000 1.396 206 I HN 0.537 nan 8.210 nan 0.000 0.543 207 S N 3.600 119.245 115.700 -0.093 0.000 2.499 207 S HA 0.394 4.871 4.470 0.010 0.000 0.225 207 S C 0.651 175.352 174.600 0.168 0.000 1.050 207 S CA 0.145 58.404 58.200 0.098 0.000 0.928 207 S CB 0.777 64.032 63.200 0.092 0.000 0.803 207 S HN 0.836 nan 8.310 nan 0.000 0.506 208 G N 0.785 109.582 108.800 -0.006 0.000 2.489 208 G HA2 0.462 4.428 3.960 0.010 0.000 0.291 208 G HA3 0.462 4.428 3.960 0.010 0.000 0.291 208 G C -1.450 173.455 174.900 0.008 0.000 1.487 208 G CA -0.244 44.922 45.100 0.110 0.000 0.795 208 G HN 0.908 nan 8.290 nan 0.000 0.513 209 V N -1.412 118.563 119.914 0.102 0.000 2.435 209 V HA 0.761 4.887 4.120 0.010 0.000 0.290 209 V C -0.687 175.499 176.094 0.153 0.000 1.030 209 V CA -1.183 61.182 62.300 0.108 0.000 0.881 209 V CB 1.078 32.945 31.823 0.072 0.000 0.983 209 V HN 0.694 nan 8.190 nan 0.000 0.445 210 H N 3.130 122.219 119.070 0.032 0.000 2.594 210 H HA 0.626 5.188 4.556 0.010 0.000 0.304 210 H C 0.806 176.178 175.328 0.074 0.000 1.068 210 H CA 0.305 56.401 56.048 0.080 0.000 1.308 210 H CB 1.206 31.051 29.762 0.138 0.000 1.409 210 H HN 1.049 nan 8.280 nan 0.000 0.460 211 T N -0.357 114.287 114.554 0.150 0.000 2.927 211 T HA 0.259 4.615 4.350 0.010 0.000 0.281 211 T C 1.350 176.127 174.700 0.127 0.000 0.998 211 T CA -1.075 61.102 62.100 0.129 0.000 1.019 211 T CB 1.656 70.598 68.868 0.123 0.000 1.061 211 T HN 0.471 nan 8.240 nan 0.000 0.518 212 K N -0.045 120.423 120.400 0.113 0.000 2.026 212 K HA -0.078 4.248 4.320 0.010 0.000 0.208 212 K C 1.685 178.328 176.600 0.071 0.000 1.048 212 K CA 1.408 57.747 56.287 0.086 0.000 0.929 212 K CB 0.034 32.578 32.500 0.072 0.000 0.713 212 K HN 0.563 nan 8.250 nan 0.000 0.439 213 Q N -1.189 118.669 119.800 0.097 0.000 2.164 213 Q HA 0.072 4.418 4.340 0.010 0.000 0.226 213 Q C 0.098 175.995 176.000 -0.172 0.000 0.813 213 Q CA 0.376 56.163 55.803 -0.026 0.000 0.978 213 Q CB 0.994 29.692 28.738 -0.066 0.000 1.149 213 Q HN 0.399 nan 8.270 nan 0.000 0.489 214 H N -0.407 118.669 119.070 0.010 0.000 2.567 214 H HA 0.417 4.979 4.556 0.010 0.000 0.267 214 H C 0.893 176.219 175.328 -0.003 0.000 1.148 214 H CA 0.359 56.409 56.048 0.003 0.000 1.031 214 H CB 0.801 30.564 29.762 0.001 0.000 1.691 214 H HN 0.325 nan 8.280 nan 0.000 0.588 215 G N 1.070 109.915 108.800 0.076 0.000 2.578 215 G HA2 -0.351 3.615 3.960 0.010 0.000 0.275 215 G HA3 -0.351 3.615 3.960 0.010 0.000 0.275 215 G C -0.001 174.884 174.900 -0.024 0.000 1.271 215 G CA -0.051 45.062 45.100 0.021 0.000 0.941 215 G HN 0.505 nan 8.290 nan 0.000 0.564 216 E N -0.270 119.853 120.200 -0.128 0.000 2.289 216 E HA 0.496 4.852 4.350 0.010 0.000 0.278 216 E C 0.071 176.632 176.600 -0.066 0.000 1.032 216 E CA -0.525 55.731 56.400 -0.240 0.000 0.854 216 E CB 0.283 29.736 29.700 -0.412 0.000 1.046 216 E HN 0.428 nan 8.360 nan 0.000 0.409 217 I N 3.514 124.081 120.570 -0.005 0.000 2.362 217 I HA 0.237 4.413 4.170 0.010 0.000 0.289 217 I C -0.255 175.950 176.117 0.146 0.000 0.994 217 I CA -0.433 60.903 61.300 0.060 0.000 1.158 217 I CB 1.820 39.858 38.000 0.063 0.000 1.315 217 I HN 0.401 nan 8.210 nan 0.000 0.451 218 S N 3.072 118.843 115.700 0.120 0.000 2.638 218 S HA 0.966 5.442 4.470 0.010 0.000 0.302 218 S C -0.085 174.525 174.600 0.016 0.000 1.096 218 S CA -0.687 57.624 58.200 0.185 0.000 0.953 218 S CB 2.367 65.658 63.200 0.151 0.000 1.107 218 S HN 0.908 nan 8.310 nan 0.000 0.503 219 G N 0.105 108.861 108.800 -0.073 0.000 2.441 219 G HA2 0.374 4.340 3.960 0.010 0.000 0.294 219 G HA3 0.374 4.340 3.960 0.010 0.000 0.294 219 G C -0.933 173.857 174.900 -0.183 0.000 1.393 219 G CA -0.565 44.402 45.100 -0.222 0.000 0.796 219 G HN 0.506 nan 8.290 nan 0.000 0.494 220 D N -1.114 119.242 120.400 -0.073 0.000 2.162 220 D HA 0.062 4.708 4.640 0.010 0.000 0.205 220 D C 0.589 177.025 176.300 0.227 0.000 0.964 220 D CA 0.975 55.077 54.000 0.169 0.000 0.847 220 D CB 0.492 41.428 40.800 0.227 0.000 0.988 220 D HN 0.157 nan 8.370 nan 0.000 0.480 221 L N 0.219 121.422 121.223 -0.032 0.000 2.385 221 L HA 0.394 4.740 4.340 0.010 0.000 0.273 221 L C -1.596 175.072 176.870 -0.335 0.000 0.990 221 L CA -0.615 54.225 54.840 -0.000 0.000 0.821 221 L CB 1.578 43.626 42.059 -0.017 0.000 1.279 221 L HN -0.306 nan 8.230 nan 0.000 0.412 222 F N 4.605 124.524 119.950 -0.052 0.000 2.427 222 F HA 0.598 5.131 4.527 0.010 0.000 0.346 222 F C -0.078 175.629 175.800 -0.154 0.000 1.120 222 F CA -0.755 57.192 58.000 -0.088 0.000 1.033 222 F CB 1.885 40.833 39.000 -0.087 0.000 1.126 222 F HN 0.095 nan 8.300 nan 0.000 0.462 223 V N 2.516 122.432 119.914 0.003 0.000 2.370 223 V HA 0.200 4.326 4.120 0.010 0.000 0.283 223 V C -0.521 175.550 176.094 -0.037 0.000 1.023 223 V CA -0.759 61.498 62.300 -0.071 0.000 0.857 223 V CB 1.453 33.216 31.823 -0.100 0.000 0.985 223 V HN 0.577 nan 8.190 nan 0.000 0.443 224 D N 3.940 124.310 120.400 -0.050 0.000 2.411 224 D HA 0.215 4.861 4.640 0.010 0.000 0.225 224 D C -0.002 176.264 176.300 -0.055 0.000 1.156 224 D CA -0.202 53.772 54.000 -0.043 0.000 0.874 224 D CB 0.903 41.680 40.800 -0.040 0.000 1.034 224 D HN 0.578 nan 8.370 nan 0.000 0.502 225 C N 3.328 122.585 119.300 -0.071 0.000 2.557 225 C HA 0.154 4.620 4.460 0.010 0.000 0.281 225 C C 1.716 176.652 174.990 -0.090 0.000 1.490 225 C CA -0.310 58.655 59.018 -0.088 0.000 1.771 225 C CB -1.263 26.406 27.740 -0.119 0.000 2.887 225 C HN 0.713 nan 8.230 nan 0.000 0.527 226 T N -1.866 112.644 114.554 -0.073 0.000 3.169 226 T HA 0.437 4.793 4.350 0.010 0.000 0.250 226 T C 1.123 175.770 174.700 -0.088 0.000 1.111 226 T CA 0.790 62.849 62.100 -0.069 0.000 1.010 226 T CB 0.044 68.883 68.868 -0.048 0.000 0.984 226 T HN 1.014 nan 8.240 nan 0.000 0.537 227 G N 1.292 110.013 108.800 -0.130 0.000 2.693 227 G HA2 -0.214 3.752 3.960 0.010 0.000 0.226 227 G HA3 -0.214 3.752 3.960 0.010 0.000 0.226 227 G C 0.134 174.942 174.900 -0.152 0.000 1.354 227 G CA -0.308 44.648 45.100 -0.240 0.000 0.873 227 G HN 0.114 nan 8.290 nan 0.000 0.562 228 F N 0.523 120.408 119.950 -0.108 0.000 2.167 228 F HA -0.174 4.359 4.527 0.010 0.000 0.301 228 F C 2.856 178.564 175.800 -0.153 0.000 1.066 228 F CA 2.312 60.226 58.000 -0.143 0.000 1.285 228 F CB -0.484 38.427 39.000 -0.148 0.000 1.032 228 F HN 0.548 nan 8.300 nan 0.000 0.495 229 R N 0.507 121.048 120.500 0.068 0.000 2.105 229 R HA -0.069 4.277 4.340 0.010 0.000 0.239 229 R C 1.414 177.701 176.300 -0.021 0.000 1.135 229 R CA 1.077 57.181 56.100 0.007 0.000 0.967 229 R CB -0.744 29.554 30.300 -0.002 0.000 0.861 229 R HN 0.357 nan 8.270 nan 0.000 0.442 230 G N 1.475 110.263 108.800 -0.019 0.000 2.386 230 G HA2 -0.259 3.707 3.960 0.010 0.000 0.295 230 G HA3 -0.259 3.707 3.960 0.010 0.000 0.295 230 G C 0.399 175.282 174.900 -0.028 0.000 0.979 230 G CA 0.532 45.621 45.100 -0.018 0.000 1.193 230 G HN 0.394 nan 8.290 nan 0.000 0.508 231 L N -0.313 120.888 121.223 -0.035 0.000 2.042 231 L HA -0.026 4.320 4.340 0.010 0.000 0.210 231 L C 2.649 179.482 176.870 -0.062 0.000 1.076 231 L CA 2.443 57.257 54.840 -0.044 0.000 0.749 231 L CB -0.250 41.784 42.059 -0.042 0.000 0.893 231 L HN 0.501 nan 8.230 nan 0.000 0.432 232 L N -1.676 119.506 121.223 -0.067 0.000 2.071 232 L HA -0.063 4.283 4.340 0.010 0.000 0.201 232 L C 2.504 179.329 176.870 -0.075 0.000 1.076 232 L CA 1.012 55.795 54.840 -0.094 0.000 0.755 232 L CB -0.714 41.283 42.059 -0.104 0.000 0.915 232 L HN 0.236 nan 8.230 nan 0.000 0.445 233 I N 0.577 121.120 120.570 -0.045 0.000 2.252 233 I HA -0.239 3.937 4.170 0.010 0.000 0.245 233 I C 1.863 177.978 176.117 -0.003 0.000 1.102 233 I CA 1.866 63.153 61.300 -0.021 0.000 1.385 233 I CB -0.176 37.830 38.000 0.010 0.000 1.064 233 I HN 0.258 nan 8.210 nan 0.000 0.414 234 N N -1.018 117.682 118.700 -0.000 0.000 2.420 234 N HA -0.013 4.733 4.740 0.010 0.000 0.185 234 N C 1.673 177.175 175.510 -0.014 0.000 1.033 234 N CA 0.580 53.634 53.050 0.007 0.000 0.879 234 N CB -0.068 38.424 38.487 0.009 0.000 1.071 234 N HN 0.308 nan 8.380 nan 0.000 0.437 235 Q N -0.177 119.606 119.800 -0.028 0.000 2.187 235 Q HA 0.053 4.399 4.340 0.010 0.000 0.199 235 Q C 1.171 177.146 176.000 -0.042 0.000 0.957 235 Q CA 1.142 56.925 55.803 -0.032 0.000 0.857 235 Q CB 0.222 28.940 28.738 -0.034 0.000 0.929 235 Q HN 0.352 nan 8.270 nan 0.000 0.453 236 T N 0.627 115.144 114.554 -0.062 0.000 2.925 236 T HA 0.103 4.459 4.350 0.010 0.000 0.245 236 T C 1.717 176.375 174.700 -0.069 0.000 1.025 236 T CA 0.404 62.454 62.100 -0.083 0.000 1.149 236 T CB 0.073 68.861 68.868 -0.134 0.000 0.866 236 T HN 0.086 nan 8.240 nan 0.000 0.437 237 L N 0.666 121.850 121.223 -0.065 0.000 2.509 237 L HA 0.299 4.645 4.340 0.010 0.000 0.222 237 L C 1.752 178.606 176.870 -0.028 0.000 1.123 237 L CA 0.328 55.134 54.840 -0.057 0.000 0.856 237 L CB -0.316 41.698 42.059 -0.074 0.000 0.985 237 L HN 0.539 nan 8.230 nan 0.000 0.456 238 G N 0.455 109.246 108.800 -0.016 0.000 2.176 238 G HA2 -0.227 3.739 3.960 0.010 0.000 0.252 238 G HA3 -0.227 3.739 3.960 0.010 0.000 0.252 238 G C 0.558 175.467 174.900 0.015 0.000 1.024 238 G CA -0.074 45.027 45.100 0.001 0.000 0.755 238 G HN 0.501 nan 8.290 nan 0.000 0.507 239 G N -0.500 108.313 108.800 0.021 0.000 2.398 239 G HA2 0.453 4.419 3.960 0.010 0.000 0.246 239 G HA3 0.453 4.419 3.960 0.010 0.000 0.246 239 G C 0.317 175.258 174.900 0.069 0.000 1.289 239 G CA -0.351 44.773 45.100 0.041 0.000 0.869 239 G HN 0.564 nan 8.290 nan 0.000 0.543 240 R N 0.723 121.262 120.500 0.065 0.000 2.308 240 R HA 0.271 4.618 4.340 0.010 0.000 0.305 240 R C -0.833 175.536 176.300 0.115 0.000 1.053 240 R CA -0.420 55.728 56.100 0.081 0.000 0.957 240 R CB 0.904 31.231 30.300 0.046 0.000 1.022 240 R HN 0.469 nan 8.270 nan 0.000 0.461 241 F N 2.462 122.408 119.950 -0.007 0.000 2.415 241 F HA 0.181 4.714 4.527 0.010 0.000 0.348 241 F C -0.084 175.702 175.800 -0.022 0.000 1.119 241 F CA -0.297 57.690 58.000 -0.021 0.000 1.069 241 F CB 1.339 40.323 39.000 -0.028 0.000 1.124 241 F HN 0.323 nan 8.300 nan 0.000 0.472 242 Q N 5.102 124.575 119.800 -0.545 0.000 2.368 242 Q HA 0.252 4.598 4.340 0.010 0.000 0.256 242 Q C -0.728 174.982 176.000 -0.484 0.000 0.980 242 Q CA -0.483 55.134 55.803 -0.309 0.000 0.887 242 Q CB 1.332 29.973 28.738 -0.163 0.000 1.221 242 Q HN 0.717 nan 8.270 nan 0.000 0.458 243 S N 3.410 119.058 115.700 -0.087 0.000 2.548 243 S HA 0.232 4.708 4.470 0.010 0.000 0.277 243 S C 0.127 174.818 174.600 0.152 0.000 1.315 243 S CA -0.460 57.749 58.200 0.014 0.000 1.050 243 S CB 0.270 63.551 63.200 0.135 0.000 0.918 243 S HN 0.597 nan 8.310 nan 0.000 0.497 244 F N 2.688 122.663 119.950 0.043 0.000 2.693 244 F HA 0.264 4.798 4.527 0.012 0.000 0.303 244 F C 2.237 178.056 175.800 0.032 0.000 1.097 244 F CA -0.512 57.503 58.000 0.025 0.000 1.330 244 F CB -1.311 37.705 39.000 0.026 0.000 1.067 244 F HN 0.495 nan 8.300 nan 0.000 0.565 245 S N 0.623 116.441 115.700 0.197 0.000 2.402 245 S HA -0.223 4.253 4.470 0.010 0.000 0.233 245 S C 1.886 176.537 174.600 0.084 0.000 1.030 245 S CA 1.723 59.993 58.200 0.118 0.000 1.003 245 S CB -0.341 62.907 63.200 0.081 0.000 0.813 245 S HN 0.565 nan 8.310 nan 0.000 0.477 246 D N 1.430 121.883 120.400 0.088 0.000 2.218 246 D HA -0.095 4.551 4.640 0.010 0.000 0.204 246 D C 1.756 178.074 176.300 0.031 0.000 0.976 246 D CA 1.481 55.513 54.000 0.053 0.000 0.853 246 D CB -0.521 40.311 40.800 0.053 0.000 0.939 246 D HN 0.532 nan 8.370 nan 0.000 0.481 247 V N -3.053 116.883 119.914 0.038 0.000 3.635 247 V HA 0.354 4.480 4.120 0.010 0.000 0.266 247 V C 0.758 176.840 176.094 -0.020 0.000 1.316 247 V CA -0.287 62.013 62.300 -0.000 0.000 1.060 247 V CB -0.084 31.727 31.823 -0.020 0.000 0.820 247 V HN 0.038 nan 8.190 nan 0.000 0.447 248 L N 2.379 123.617 121.223 0.025 0.000 2.490 248 L HA 0.476 4.822 4.340 0.010 0.000 0.256 248 L C -1.984 174.905 176.870 0.031 0.000 1.089 248 L CA -1.041 53.802 54.840 0.005 0.000 0.916 248 L CB 2.464 44.592 42.059 0.115 0.000 1.188 248 L HN 0.003 nan 8.230 nan 0.000 0.476 249 P HA -0.026 nan 4.420 nan 0.000 0.236 249 P C -0.011 177.331 177.300 0.069 0.000 1.177 249 P CA 0.174 63.297 63.100 0.039 0.000 0.773 249 P CB 0.109 31.841 31.700 0.054 0.000 0.878 250 N N 2.801 121.551 118.700 0.083 0.000 2.359 250 N HA -0.056 4.690 4.740 0.010 0.000 0.261 250 N C 1.003 176.527 175.510 0.024 0.000 1.267 250 N CA 0.614 53.715 53.050 0.085 0.000 0.864 250 N CB -0.149 38.450 38.487 0.186 0.000 1.063 250 N HN 0.343 nan 8.380 nan 0.000 0.474 251 N N 0.874 119.515 118.700 -0.098 0.000 2.082 251 N HA 0.091 4.837 4.740 0.010 0.000 0.228 251 N C -0.308 175.074 175.510 -0.213 0.000 1.341 251 N CA -0.047 52.936 53.050 -0.111 0.000 0.873 251 N CB 0.970 39.405 38.487 -0.087 0.000 1.137 251 N HN 0.328 nan 8.380 nan 0.000 0.505 252 R N -0.346 119.907 120.500 -0.413 0.000 2.764 252 R HA 0.846 5.192 4.340 0.010 0.000 0.270 252 R C -1.597 174.413 176.300 -0.484 0.000 1.014 252 R CA -0.795 55.011 56.100 -0.490 0.000 0.904 252 R CB 2.204 32.081 30.300 -0.705 0.000 1.236 252 R HN 0.137 nan 8.270 nan 0.000 0.466 253 A N 0.742 123.479 122.820 -0.139 0.000 2.549 253 A HA 0.681 5.007 4.320 0.010 0.000 0.297 253 A C -1.694 175.934 177.584 0.073 0.000 1.061 253 A CA -0.656 51.406 52.037 0.042 0.000 0.690 253 A CB 2.238 21.350 19.000 0.187 0.000 1.287 253 A HN 0.369 nan 8.150 nan 0.000 0.402 254 V N 1.173 121.073 119.914 -0.023 0.000 2.588 254 V HA 0.839 4.965 4.120 0.010 0.000 0.304 254 V C -0.184 175.750 176.094 -0.267 0.000 1.042 254 V CA 0.206 62.344 62.300 -0.270 0.000 0.877 254 V CB 1.384 32.911 31.823 -0.493 0.000 0.996 254 V HN 1.945 nan 8.190 nan 0.000 0.425 255 A N 6.941 129.634 122.820 -0.213 0.000 2.374 255 A HA 0.944 5.270 4.320 0.010 0.000 0.317 255 A C -1.326 176.183 177.584 -0.124 0.000 1.094 255 A CA -0.720 51.203 52.037 -0.191 0.000 0.765 255 A CB 1.566 20.588 19.000 0.037 0.000 1.268 255 A HN 0.902 nan 8.150 nan 0.000 0.438 256 L N 1.332 122.477 121.223 -0.129 0.000 2.381 256 L HA 0.560 4.906 4.340 0.010 0.000 0.268 256 L C -0.136 176.723 176.870 -0.019 0.000 0.997 256 L CA -0.668 54.132 54.840 -0.066 0.000 0.818 256 L CB 2.281 44.286 42.059 -0.089 0.000 1.310 256 L HN 0.788 nan 8.230 nan 0.000 0.416 257 R N 2.183 122.690 120.500 0.012 0.000 2.215 257 R HA 0.502 4.848 4.340 0.010 0.000 0.336 257 R C -1.187 175.117 176.300 0.008 0.000 0.996 257 R CA -0.574 55.546 56.100 0.033 0.000 0.847 257 R CB 1.485 31.818 30.300 0.055 0.000 1.127 257 R HN 0.243 nan 8.270 nan 0.000 0.465 258 V N 5.496 125.408 119.914 -0.003 0.000 2.357 258 V HA 0.275 4.401 4.120 0.010 0.000 0.284 258 V C -2.099 173.983 176.094 -0.021 0.000 1.018 258 V CA -2.477 59.810 62.300 -0.020 0.000 0.841 258 V CB 1.628 33.428 31.823 -0.039 0.000 0.991 258 V HN 0.593 nan 8.190 nan 0.000 0.437 259 P HA 0.208 nan 4.420 nan 0.000 0.268 259 P C -0.459 176.809 177.300 -0.052 0.000 1.204 259 P CA -0.187 62.892 63.100 -0.033 0.000 0.768 259 P CB 0.521 32.203 31.700 -0.030 0.000 0.842 260 R N 2.405 122.862 120.500 -0.071 0.000 2.207 260 R HA 0.091 4.437 4.340 0.010 0.000 0.334 260 R C 1.308 177.544 176.300 -0.106 0.000 1.013 260 R CA -0.233 55.813 56.100 -0.090 0.000 0.858 260 R CB 0.334 30.570 30.300 -0.107 0.000 1.094 260 R HN 0.510 nan 8.270 nan 0.000 0.457 261 E N 2.949 123.094 120.200 -0.093 0.000 2.106 261 E HA -0.123 4.233 4.350 0.010 0.000 0.192 261 E C -0.348 176.179 176.600 -0.121 0.000 0.984 261 E CA 0.954 57.299 56.400 -0.093 0.000 0.806 261 E CB 0.278 29.935 29.700 -0.071 0.000 0.750 261 E HN 0.425 nan 8.360 nan 0.000 0.458 262 N N 1.158 119.779 118.700 -0.132 0.000 2.438 262 N HA 0.037 4.783 4.740 0.010 0.000 0.282 262 N C -0.285 175.080 175.510 -0.242 0.000 1.037 262 N CA -0.256 52.697 53.050 -0.163 0.000 0.942 262 N CB 1.525 39.937 38.487 -0.125 0.000 1.136 262 N HN 0.042 nan 8.380 nan 0.000 0.481 263 D N 0.839 121.025 120.400 -0.356 0.000 2.097 263 D HA -0.116 4.530 4.640 0.010 0.000 0.197 263 D C 0.946 176.986 176.300 -0.433 0.000 0.984 263 D CA 1.087 54.704 54.000 -0.638 0.000 0.826 263 D CB 0.338 40.500 40.800 -1.063 0.000 0.973 263 D HN 0.482 nan 8.370 nan 0.000 0.460 264 E N 1.014 121.054 120.200 -0.266 0.000 2.396 264 E HA -0.123 4.233 4.350 0.010 0.000 0.200 264 E C 1.036 177.588 176.600 -0.081 0.000 1.023 264 E CA 0.493 56.820 56.400 -0.121 0.000 0.857 264 E CB -0.160 29.494 29.700 -0.076 0.000 0.775 264 E HN 0.301 nan 8.360 nan 0.000 0.525 265 D N -0.341 119.992 120.400 -0.110 0.000 2.363 265 D HA -0.053 4.593 4.640 0.010 0.000 0.220 265 D C 0.807 177.055 176.300 -0.086 0.000 0.994 265 D CA 0.087 54.035 54.000 -0.087 0.000 0.890 265 D CB -0.152 40.591 40.800 -0.094 0.000 0.906 265 D HN 0.221 nan 8.370 nan 0.000 0.530 266 M N 1.410 120.970 119.600 -0.067 0.000 2.356 266 M HA -0.005 4.481 4.480 0.010 0.000 0.348 266 M C -0.221 176.049 176.300 -0.050 0.000 1.595 266 M CA 0.399 55.680 55.300 -0.031 0.000 1.095 266 M CB 0.281 32.934 32.600 0.089 0.000 1.963 266 M HN -0.306 nan 8.290 nan 0.000 0.459 267 R N 6.776 127.177 120.500 -0.166 0.000 2.368 267 R HA 0.386 4.732 4.340 0.010 0.000 0.302 267 R C -2.088 174.053 176.300 -0.265 0.000 1.002 267 R CA -1.568 54.323 56.100 -0.349 0.000 0.929 267 R CB 0.729 30.555 30.300 -0.790 0.000 1.073 267 R HN 0.449 nan 8.270 nan 0.000 0.464 268 P HA 0.076 nan 4.420 nan 0.000 0.220 268 P C -1.685 175.789 177.300 0.291 0.000 1.793 268 P CA -0.001 63.185 63.100 0.144 0.000 0.917 268 P CB -0.129 31.645 31.700 0.122 0.000 1.755 269 Y N -4.359 116.106 120.300 0.275 0.000 2.662 269 Y HA 0.527 5.083 4.550 0.010 0.000 0.334 269 Y C -0.817 175.232 175.900 0.248 0.000 1.185 269 Y CA -1.278 56.986 58.100 0.274 0.000 1.074 269 Y CB -0.035 38.514 38.460 0.147 0.000 1.330 269 Y HN -0.355 nan 8.280 nan 0.000 0.458 270 T N 1.881 116.721 114.554 0.476 0.000 2.909 270 T HA 0.579 4.935 4.350 0.010 0.000 0.289 270 T C -0.528 174.314 174.700 0.237 0.000 1.005 270 T CA -0.304 61.967 62.100 0.285 0.000 1.084 270 T CB 1.134 70.188 68.868 0.310 0.000 0.975 270 T HN 0.681 nan 8.240 nan 0.000 0.509 271 T N 2.155 116.803 114.554 0.157 0.000 2.829 271 T HA 0.658 5.014 4.350 0.010 0.000 0.280 271 T C -0.546 174.216 174.700 0.104 0.000 0.999 271 T CA -0.685 61.468 62.100 0.087 0.000 0.983 271 T CB 1.412 70.337 68.868 0.096 0.000 0.968 271 T HN 0.681 nan 8.240 nan 0.000 0.446 272 A N 2.665 125.456 122.820 -0.048 0.000 2.363 272 A HA 0.645 4.971 4.320 0.010 0.000 0.296 272 A C 0.022 177.847 177.584 0.401 0.000 1.237 272 A CA -0.715 51.438 52.037 0.194 0.000 0.773 272 A CB 0.482 19.272 19.000 -0.351 0.000 1.153 272 A HN 0.688 nan 8.150 nan 0.000 0.473 273 T N 2.442 117.230 114.554 0.390 0.000 2.758 273 T HA 0.551 4.907 4.350 0.010 0.000 0.285 273 T C 0.478 175.203 174.700 0.041 0.000 0.981 273 T CA 0.044 62.246 62.100 0.171 0.000 0.965 273 T CB 1.296 70.185 68.868 0.035 0.000 0.927 273 T HN 1.016 nan 8.240 nan 0.000 0.448 274 A N 5.862 128.459 122.820 -0.371 0.000 2.492 274 A HA 0.524 4.850 4.320 0.010 0.000 0.254 274 A C 0.492 177.958 177.584 -0.197 0.000 1.091 274 A CA -0.182 51.516 52.037 -0.565 0.000 0.768 274 A CB -0.068 18.185 19.000 -1.245 0.000 1.028 274 A HN 0.709 nan 8.150 nan 0.000 0.498 275 M N 1.779 121.377 119.600 -0.003 0.000 2.734 275 M HA 0.268 4.754 4.480 0.010 0.000 0.264 275 M C 1.806 178.219 176.300 0.187 0.000 1.080 275 M CA 0.091 55.339 55.300 -0.087 0.000 0.981 275 M CB 0.449 32.744 32.600 -0.508 0.000 1.514 275 M HN 0.892 nan 8.290 nan 0.000 0.569 276 S N -0.022 115.752 115.700 0.123 0.000 2.414 276 S HA 0.139 4.615 4.470 0.010 0.000 0.227 276 S C 0.926 175.599 174.600 0.122 0.000 1.022 276 S CA 0.770 59.099 58.200 0.215 0.000 0.958 276 S CB -0.106 63.169 63.200 0.125 0.000 0.797 276 S HN 0.721 nan 8.310 nan 0.000 0.493 277 A N -0.200 122.574 122.820 -0.078 0.000 2.843 277 A HA 0.749 5.075 4.320 0.010 0.000 0.248 277 A C 0.555 177.437 177.584 -1.170 0.000 0.904 277 A CA -0.094 51.502 52.037 -0.735 0.000 1.091 277 A CB -0.085 18.775 19.000 -0.234 0.000 1.208 277 A HN 1.202 nan 8.150 nan 0.000 0.476 278 G N -0.592 107.720 108.800 -0.813 0.000 2.441 278 G HA2 0.370 4.336 3.960 0.010 0.000 0.222 278 G HA3 0.370 4.336 3.960 0.010 0.000 0.222 278 G C -1.281 173.858 174.900 0.399 0.000 1.254 278 G CA 0.091 45.120 45.100 -0.117 0.000 0.959 278 G HN 1.277 nan 8.290 nan 0.000 0.474 279 W N -1.018 120.488 121.300 0.343 0.000 3.025 279 W HA 0.781 5.447 4.660 0.010 0.000 0.343 279 W C -1.442 175.207 176.519 0.216 0.000 1.246 279 W CA -1.416 56.045 57.345 0.194 0.000 1.178 279 W CB 1.253 30.891 29.460 0.297 0.000 1.463 279 W HN 0.862 nan 8.180 nan 0.000 0.578 280 M N 2.913 122.629 119.600 0.193 0.000 2.395 280 M HA 0.458 4.944 4.480 0.010 0.000 0.307 280 M C -1.412 175.025 176.300 0.229 0.000 1.091 280 M CA -0.494 54.741 55.300 -0.109 0.000 0.919 280 M CB 2.392 34.835 32.600 -0.261 0.000 1.662 280 M HN 0.538 nan 8.290 nan 0.000 0.440 281 W N 3.524 124.832 121.300 0.013 0.000 2.375 281 W HA 0.755 5.420 4.660 0.009 0.000 0.336 281 W C -1.654 174.910 176.519 0.076 0.000 1.160 281 W CA -0.541 56.929 57.345 0.208 0.000 1.266 281 W CB 0.516 30.113 29.460 0.229 0.000 1.195 281 W HN 0.557 nan 8.180 nan 0.000 0.599 282 T N 4.740 119.519 114.554 0.376 0.000 2.864 282 T HA 0.460 4.816 4.350 0.010 0.000 0.299 282 T C -0.716 174.097 174.700 0.188 0.000 1.011 282 T CA -0.440 61.786 62.100 0.209 0.000 0.975 282 T CB 0.377 69.273 68.868 0.047 0.000 0.962 282 T HN 0.386 nan 8.240 nan 0.000 0.448 283 I N 5.375 126.071 120.570 0.210 0.000 2.390 283 I HA 0.299 4.475 4.170 0.010 0.000 0.283 283 I C -2.447 173.562 176.117 -0.181 0.000 1.016 283 I CA -2.564 58.687 61.300 -0.081 0.000 1.151 283 I CB 1.966 39.993 38.000 0.046 0.000 1.293 283 I HN 0.254 nan 8.210 nan 0.000 0.458 284 P HA 0.232 nan 4.420 nan 0.000 0.277 284 P C -0.390 176.871 177.300 -0.065 0.000 1.354 284 P CA 0.106 63.082 63.100 -0.207 0.000 0.891 284 P CB 0.347 31.906 31.700 -0.234 0.000 1.058 285 L N 2.572 123.819 121.223 0.040 0.000 2.488 285 L HA 0.344 4.690 4.340 0.010 0.000 0.249 285 L C 1.786 178.766 176.870 0.182 0.000 1.151 285 L CA -0.669 54.256 54.840 0.142 0.000 0.806 285 L CB 0.154 42.307 42.059 0.156 0.000 1.261 285 L HN 0.261 nan 8.230 nan 0.000 0.484 286 F N 0.627 120.615 119.950 0.063 0.000 2.126 286 F HA -0.254 4.279 4.527 0.010 0.000 0.299 286 F C 2.106 177.989 175.800 0.139 0.000 1.096 286 F CA 1.863 59.911 58.000 0.079 0.000 1.255 286 F CB 0.228 39.240 39.000 0.020 0.000 0.997 286 F HN 0.458 nan 8.300 nan 0.000 0.479 287 K N -0.121 120.263 120.400 -0.025 0.000 2.374 287 K HA 0.252 4.578 4.320 0.010 0.000 0.202 287 K C -0.145 176.418 176.600 -0.061 0.000 1.040 287 K CA -0.395 55.813 56.287 -0.132 0.000 1.085 287 K CB 0.470 32.928 32.500 -0.071 0.000 0.873 287 K HN 0.258 nan 8.250 nan 0.000 0.539 288 R N -0.125 120.371 120.500 -0.006 0.000 2.781 288 R HA 0.426 4.772 4.340 0.010 0.000 0.269 288 R C -1.751 174.554 176.300 0.008 0.000 1.025 288 R CA -1.008 55.091 56.100 -0.002 0.000 0.914 288 R CB 0.789 31.104 30.300 0.025 0.000 1.236 288 R HN -0.237 nan 8.270 nan 0.000 0.465 289 D N 0.187 120.586 120.400 -0.002 0.000 2.278 289 D HA 0.356 5.002 4.640 0.010 0.000 0.245 289 D C -0.437 175.890 176.300 0.046 0.000 1.052 289 D CA -0.247 53.755 54.000 0.003 0.000 0.834 289 D CB 2.005 42.786 40.800 -0.032 0.000 1.194 289 D HN 0.708 nan 8.370 nan 0.000 0.481 290 G N 1.799 110.669 108.800 0.116 0.000 2.356 290 G HA2 0.366 4.332 3.960 0.010 0.000 0.298 290 G HA3 0.366 4.332 3.960 0.010 0.000 0.298 290 G C -0.126 174.875 174.900 0.168 0.000 1.145 290 G CA -0.510 44.715 45.100 0.208 0.000 0.850 290 G HN 0.342 nan 8.290 nan 0.000 0.487 291 N N 0.284 118.937 118.700 -0.077 0.000 2.296 291 N HA 0.605 5.351 4.740 0.010 0.000 0.294 291 N C -0.511 174.426 175.510 -0.954 0.000 1.033 291 N CA -0.394 52.382 53.050 -0.457 0.000 0.839 291 N CB 2.538 40.856 38.487 -0.282 0.000 1.395 291 N HN 0.700 nan 8.380 nan 0.000 0.479 292 G N 0.787 108.445 108.800 -1.903 0.000 2.662 292 G HA2 0.343 4.309 3.960 0.010 0.000 0.302 292 G HA3 0.343 4.309 3.960 0.010 0.000 0.302 292 G C -1.962 172.272 174.900 -1.111 0.000 1.389 292 G CA -0.238 43.633 45.100 -2.049 0.000 0.998 292 G HN 0.353 nan 8.290 nan 0.000 0.502 293 Y N 3.329 123.208 120.300 -0.701 0.000 2.369 293 Y HA 0.548 5.103 4.550 0.009 0.000 0.337 293 Y C -0.450 175.314 175.900 -0.227 0.000 0.961 293 Y CA -1.567 56.284 58.100 -0.416 0.000 1.186 293 Y CB 1.327 39.623 38.460 -0.274 0.000 1.139 293 Y HN 0.277 nan 8.280 nan 0.000 0.494 294 V N 9.412 129.262 119.914 -0.106 0.000 2.432 294 V HA 0.307 4.433 4.120 0.010 0.000 0.275 294 V C -0.668 175.405 176.094 -0.035 0.000 1.043 294 V CA -0.244 61.967 62.300 -0.149 0.000 0.925 294 V CB 0.115 31.708 31.823 -0.382 0.000 0.985 294 V HN 0.687 nan 8.190 nan 0.000 0.466 295 Y N 2.003 122.168 120.300 -0.226 0.000 2.655 295 Y HA 0.746 5.302 4.550 0.009 0.000 0.336 295 Y C -0.348 175.503 175.900 -0.082 0.000 1.154 295 Y CA -1.253 56.680 58.100 -0.278 0.000 1.055 295 Y CB 1.735 39.795 38.460 -0.668 0.000 1.295 295 Y HN 0.383 nan 8.280 nan 0.000 0.465 296 S N 0.883 116.651 115.700 0.114 0.000 2.429 296 S HA 0.198 4.674 4.470 0.010 0.000 0.302 296 S C 0.094 174.855 174.600 0.269 0.000 1.115 296 S CA -0.305 57.998 58.200 0.171 0.000 1.095 296 S CB 0.282 63.732 63.200 0.417 0.000 0.987 296 S HN 0.791 nan 8.310 nan 0.000 0.474 297 D N 3.235 123.705 120.400 0.117 0.000 2.378 297 D HA -0.099 4.547 4.640 0.010 0.000 0.227 297 D C 1.104 177.450 176.300 0.077 0.000 1.012 297 D CA 0.453 54.558 54.000 0.175 0.000 0.905 297 D CB -0.110 40.756 40.800 0.110 0.000 0.895 297 D HN 0.769 nan 8.370 nan 0.000 0.532 298 E N -0.861 119.365 120.200 0.043 0.000 2.208 298 E HA -0.114 4.242 4.350 0.010 0.000 0.193 298 E C 0.604 177.007 176.600 -0.328 0.000 0.988 298 E CA 0.658 56.954 56.400 -0.174 0.000 0.828 298 E CB -0.017 29.512 29.700 -0.286 0.000 0.763 298 E HN 0.367 nan 8.360 nan 0.000 0.478 299 F N -0.258 119.745 119.950 0.087 0.000 2.727 299 F HA 0.383 4.915 4.527 0.008 0.000 0.302 299 F C 0.695 176.515 175.800 0.034 0.000 1.107 299 F CA 0.014 58.064 58.000 0.082 0.000 1.277 299 F CB 1.139 40.239 39.000 0.165 0.000 1.079 299 F HN -0.122 nan 8.300 nan 0.000 0.594 300 I N -0.198 120.469 120.570 0.161 0.000 2.743 300 I HA 0.243 4.419 4.170 0.010 0.000 0.292 300 I C -0.425 175.684 176.117 -0.013 0.000 1.343 300 I CA -0.762 60.548 61.300 0.018 0.000 1.038 300 I CB 1.582 39.518 38.000 -0.107 0.000 1.311 300 I HN -0.066 nan 8.210 nan 0.000 0.426 301 S N 6.021 121.688 115.700 -0.055 0.000 2.617 301 S HA 0.461 4.937 4.470 0.010 0.000 0.269 301 S C -2.101 172.430 174.600 -0.115 0.000 1.292 301 S CA -0.894 57.286 58.200 -0.032 0.000 1.010 301 S CB 1.231 64.412 63.200 -0.032 0.000 0.944 301 S HN 0.485 nan 8.310 nan 0.000 0.536 302 P HA -0.103 nan 4.420 nan 0.000 0.216 302 P C 0.921 178.209 177.300 -0.019 0.000 1.150 302 P CA 1.330 64.455 63.100 0.042 0.000 0.843 302 P CB 0.005 31.743 31.700 0.063 0.000 0.787 303 E N -0.173 119.994 120.200 -0.055 0.000 2.047 303 E HA -0.158 4.198 4.350 0.010 0.000 0.191 303 E C 1.990 178.557 176.600 -0.056 0.000 0.987 303 E CA 1.125 57.501 56.400 -0.041 0.000 0.799 303 E CB -0.864 28.810 29.700 -0.045 0.000 0.752 303 E HN 0.364 nan 8.360 nan 0.000 0.449 304 E N 0.459 120.608 120.200 -0.086 0.000 2.118 304 E HA -0.210 4.146 4.350 0.010 0.000 0.195 304 E C 1.973 178.496 176.600 -0.127 0.000 0.992 304 E CA 1.167 57.514 56.400 -0.089 0.000 0.804 304 E CB -0.179 29.471 29.700 -0.083 0.000 0.741 304 E HN 0.294 nan 8.360 nan 0.000 0.458 305 A N 1.076 123.720 122.820 -0.294 0.000 1.873 305 A HA -0.246 4.080 4.320 0.010 0.000 0.215 305 A C 2.078 179.585 177.584 -0.128 0.000 1.186 305 A CA 1.514 53.291 52.037 -0.433 0.000 0.616 305 A CB -0.430 17.775 19.000 -1.326 0.000 0.823 305 A HN 0.236 nan 8.150 nan 0.000 0.442 306 E N -0.253 119.899 120.200 -0.079 0.000 2.085 306 E HA -0.231 4.125 4.350 0.010 0.000 0.194 306 E C 2.304 178.896 176.600 -0.014 0.000 0.994 306 E CA 1.218 57.610 56.400 -0.013 0.000 0.801 306 E CB -0.103 29.650 29.700 0.090 0.000 0.743 306 E HN 0.572 nan 8.360 nan 0.000 0.453 307 R N 0.223 120.714 120.500 -0.016 0.000 2.081 307 R HA -0.152 4.194 4.340 0.010 0.000 0.235 307 R C 2.476 178.763 176.300 -0.022 0.000 1.131 307 R CA 1.491 57.581 56.100 -0.018 0.000 0.960 307 R CB -0.289 30.000 30.300 -0.018 0.000 0.856 307 R HN 0.304 nan 8.270 nan 0.000 0.436 308 E N 0.764 120.961 120.200 -0.005 0.000 2.106 308 E HA -0.188 4.168 4.350 0.010 0.000 0.192 308 E C 1.936 178.488 176.600 -0.079 0.000 0.984 308 E CA 0.689 57.078 56.400 -0.019 0.000 0.806 308 E CB 0.072 29.799 29.700 0.046 0.000 0.750 308 E HN 0.074 nan 8.360 nan 0.000 0.458 309 L N 1.642 122.841 121.223 -0.041 0.000 1.976 309 L HA -0.180 4.166 4.340 0.010 0.000 0.209 309 L C 2.260 179.066 176.870 -0.106 0.000 1.071 309 L CA 1.837 56.611 54.840 -0.109 0.000 0.746 309 L CB -0.689 41.331 42.059 -0.066 0.000 0.890 309 L HN 0.020 nan 8.230 nan 0.000 0.432 310 R N -0.717 119.740 120.500 -0.072 0.000 2.113 310 R HA -0.179 4.167 4.340 0.010 0.000 0.244 310 R C 2.232 178.494 176.300 -0.063 0.000 1.142 310 R CA 1.823 57.885 56.100 -0.062 0.000 0.953 310 R CB -0.737 29.539 30.300 -0.041 0.000 0.860 310 R HN 0.436 nan 8.270 nan 0.000 0.438 311 S N -0.232 115.433 115.700 -0.060 0.000 2.400 311 S HA -0.127 4.349 4.470 0.010 0.000 0.232 311 S C 1.864 176.422 174.600 -0.070 0.000 1.025 311 S CA 1.796 59.962 58.200 -0.057 0.000 0.993 311 S CB -0.152 63.017 63.200 -0.052 0.000 0.808 311 S HN 0.430 nan 8.310 nan 0.000 0.478 312 T N 1.027 115.524 114.554 -0.094 0.000 2.894 312 T HA 0.031 4.387 4.350 0.010 0.000 0.258 312 T C 1.906 176.547 174.700 -0.098 0.000 1.043 312 T CA 1.356 63.392 62.100 -0.108 0.000 1.141 312 T CB 0.009 68.784 68.868 -0.156 0.000 0.873 312 T HN 0.462 nan 8.240 nan 0.000 0.449 313 V N -2.536 117.318 119.914 -0.101 0.000 3.572 313 V HA 0.796 4.922 4.120 0.010 0.000 0.260 313 V C 0.738 176.787 176.094 -0.075 0.000 1.324 313 V CA 0.169 62.413 62.300 -0.093 0.000 1.068 313 V CB 0.185 31.940 31.823 -0.114 0.000 0.837 313 V HN 0.268 nan 8.190 nan 0.000 0.450 314 A N 1.739 124.518 122.820 -0.068 0.000 3.474 314 A HA 0.662 4.988 4.320 0.010 0.000 0.251 314 A C -2.934 174.623 177.584 -0.045 0.000 1.062 314 A CA -0.879 51.126 52.037 -0.054 0.000 0.945 314 A CB 0.043 19.012 19.000 -0.052 0.000 1.296 314 A HN 0.363 nan 8.150 nan 0.000 0.592 315 P HA 0.301 nan 4.420 nan 0.000 0.267 315 P C 1.114 178.397 177.300 -0.029 0.000 1.205 315 P CA 1.883 64.962 63.100 -0.036 0.000 0.765 315 P CB 1.042 32.721 31.700 -0.035 0.000 0.828 316 G N 3.389 112.174 108.800 -0.024 0.000 2.184 316 G HA2 -0.257 3.709 3.960 0.010 0.000 0.264 316 G HA3 -0.257 3.709 3.960 0.010 0.000 0.264 316 G C 0.592 175.481 174.900 -0.018 0.000 0.975 316 G CA -0.291 44.797 45.100 -0.019 0.000 0.642 316 G HN 0.552 nan 8.290 nan 0.000 0.536 317 R N 1.224 121.712 120.500 -0.021 0.000 4.680 317 R HA 0.195 4.541 4.340 0.010 0.000 0.222 317 R C 0.515 176.807 176.300 -0.014 0.000 1.803 317 R CA -0.152 55.937 56.100 -0.019 0.000 1.560 317 R CB -0.131 30.155 30.300 -0.024 0.000 1.412 317 R HN 0.371 nan 8.270 nan 0.000 0.815 318 D N 1.016 121.410 120.400 -0.010 0.000 2.371 318 D HA -0.123 4.523 4.640 0.010 0.000 0.221 318 D C 1.079 177.379 176.300 -0.000 0.000 0.986 318 D CA 0.693 54.691 54.000 -0.004 0.000 0.899 318 D CB 0.328 41.126 40.800 -0.003 0.000 0.902 318 D HN 0.455 nan 8.370 nan 0.000 0.530 319 D N 0.637 121.036 120.400 -0.002 0.000 2.218 319 D HA -0.163 4.483 4.640 0.010 0.000 0.204 319 D C 0.974 177.276 176.300 0.003 0.000 0.976 319 D CA 0.365 54.365 54.000 0.001 0.000 0.853 319 D CB -0.218 40.581 40.800 -0.001 0.000 0.939 319 D HN 0.243 nan 8.370 nan 0.000 0.481 320 L N 1.300 122.523 121.223 -0.001 0.000 2.281 320 L HA 0.211 4.557 4.340 0.010 0.000 0.285 320 L C 0.618 177.491 176.870 0.005 0.000 1.074 320 L CA -0.447 54.393 54.840 0.001 0.000 0.817 320 L CB 1.006 43.060 42.059 -0.009 0.000 1.168 320 L HN -0.082 nan 8.230 nan 0.000 0.434 321 E N 2.384 122.593 120.200 0.015 0.000 2.338 321 E HA 0.384 4.740 4.350 0.010 0.000 0.272 321 E C -0.448 176.164 176.600 0.020 0.000 1.029 321 E CA -0.500 55.915 56.400 0.025 0.000 0.872 321 E CB 1.124 30.845 29.700 0.034 0.000 1.015 321 E HN 0.667 nan 8.360 nan 0.000 0.417 322 A N 4.474 127.311 122.820 0.028 0.000 2.301 322 A HA 0.259 4.585 4.320 0.010 0.000 0.298 322 A C -0.356 177.242 177.584 0.024 0.000 1.185 322 A CA -0.639 51.395 52.037 -0.006 0.000 0.830 322 A CB 0.674 19.669 19.000 -0.007 0.000 1.112 322 A HN 0.637 nan 8.150 nan 0.000 0.508 323 N N 1.581 120.258 118.700 -0.037 0.000 2.444 323 N HA 0.224 4.970 4.740 0.010 0.000 0.262 323 N C -1.089 174.389 175.510 -0.053 0.000 0.974 323 N CA -0.190 52.874 53.050 0.024 0.000 0.933 323 N CB 0.370 38.892 38.487 0.059 0.000 1.137 323 N HN 0.654 nan 8.380 nan 0.000 0.498 324 H N 3.945 123.056 119.070 0.069 0.000 2.459 324 H HA 0.483 5.045 4.556 0.010 0.000 0.332 324 H C -0.291 175.085 175.328 0.080 0.000 1.094 324 H CA -0.333 55.760 56.048 0.076 0.000 1.224 324 H CB 1.553 31.352 29.762 0.061 0.000 1.449 324 H HN 0.442 nan 8.280 nan 0.000 0.484 325 I N 2.503 123.181 120.570 0.180 0.000 2.619 325 I HA 0.170 4.346 4.170 0.010 0.000 0.292 325 I C -0.342 175.823 176.117 0.080 0.000 1.100 325 I CA -0.776 60.609 61.300 0.143 0.000 1.043 325 I CB 2.604 40.708 38.000 0.173 0.000 1.239 325 I HN 0.338 nan 8.210 nan 0.000 0.420 326 Q N 5.671 125.490 119.800 0.032 0.000 2.243 326 Q HA 0.618 4.964 4.340 0.010 0.000 0.252 326 Q C -1.018 174.853 176.000 -0.215 0.000 0.909 326 Q CA -0.462 55.293 55.803 -0.081 0.000 0.922 326 Q CB 2.184 30.862 28.738 -0.099 0.000 1.215 326 Q HN 0.514 nan 8.270 nan 0.000 0.427 327 M N 1.817 121.250 119.600 -0.279 0.000 2.364 327 M HA 0.415 4.901 4.480 0.010 0.000 0.334 327 M C -0.376 175.543 176.300 -0.635 0.000 1.107 327 M CA -0.513 54.481 55.300 -0.509 0.000 0.988 327 M CB 1.926 34.579 32.600 0.088 0.000 1.673 327 M HN 0.345 nan 8.290 nan 0.000 0.441 328 R N 3.385 123.161 120.500 -1.207 0.000 2.205 328 R HA 0.417 4.763 4.340 0.010 0.000 0.342 328 R C -1.241 175.074 176.300 0.024 0.000 1.058 328 R CA -0.354 55.419 56.100 -0.545 0.000 0.904 328 R CB 0.491 30.402 30.300 -0.647 0.000 1.089 328 R HN 0.632 nan 8.270 nan 0.000 0.471 329 I N 4.664 125.311 120.570 0.128 0.000 2.312 329 I HA 0.475 4.651 4.170 0.010 0.000 0.290 329 I C 0.915 177.045 176.117 0.023 0.000 1.008 329 I CA 0.241 61.655 61.300 0.189 0.000 1.226 329 I CB 0.651 38.737 38.000 0.143 0.000 1.371 329 I HN 0.972 nan 8.210 nan 0.000 0.468 330 G N 7.314 115.924 108.800 -0.317 0.000 2.291 330 G HA2 0.184 4.150 3.960 0.010 0.000 0.249 330 G HA3 0.184 4.150 3.960 0.010 0.000 0.249 330 G C -1.131 173.113 174.900 -1.093 0.000 1.340 330 G CA -0.808 43.343 45.100 -1.581 0.000 1.017 330 G HN 0.767 nan 8.290 nan 0.000 0.470 331 R N -0.651 118.972 120.500 -1.461 0.000 2.663 331 R HA 0.563 4.909 4.340 0.010 0.000 0.267 331 R C -1.058 174.719 176.300 -0.872 0.000 1.038 331 R CA -1.034 54.609 56.100 -0.762 0.000 0.886 331 R CB 0.778 30.909 30.300 -0.280 0.000 1.249 331 R HN 0.453 nan 8.270 nan 0.000 0.463 332 N N 1.599 120.125 118.700 -0.289 0.000 2.454 332 N HA -0.044 4.702 4.740 0.010 0.000 0.254 332 N C 0.500 175.954 175.510 -0.093 0.000 1.228 332 N CA 0.095 53.097 53.050 -0.079 0.000 0.900 332 N CB 0.900 39.445 38.487 0.096 0.000 1.089 332 N HN 0.623 nan 8.380 nan 0.000 0.449 333 E N 1.996 122.162 120.200 -0.058 0.000 2.070 333 E HA -0.136 4.220 4.350 0.010 0.000 0.197 333 E C 0.057 176.649 176.600 -0.013 0.000 1.004 333 E CA 1.556 57.937 56.400 -0.033 0.000 0.805 333 E CB 0.197 29.890 29.700 -0.012 0.000 0.744 333 E HN 0.487 nan 8.360 nan 0.000 0.451 334 R N -0.191 120.319 120.500 0.017 0.000 2.513 334 R HA 0.199 4.545 4.340 0.010 0.000 0.301 334 R C 0.855 177.210 176.300 0.091 0.000 0.968 334 R CA 0.104 56.235 56.100 0.050 0.000 0.872 334 R CB 1.430 31.761 30.300 0.051 0.000 1.177 334 R HN 0.035 nan 8.270 nan 0.000 0.444 335 T N -1.376 113.259 114.554 0.136 0.000 3.081 335 T HA 0.037 4.393 4.350 0.010 0.000 0.255 335 T C 0.266 175.109 174.700 0.239 0.000 1.113 335 T CA 0.157 62.356 62.100 0.165 0.000 1.082 335 T CB 0.311 69.280 68.868 0.169 0.000 0.939 335 T HN 0.464 nan 8.240 nan 0.000 0.506 336 W N 2.005 123.346 121.300 0.069 0.000 2.393 336 W HA 0.681 5.346 4.660 0.010 0.000 0.315 336 W C -1.944 174.539 176.519 -0.061 0.000 1.009 336 W CA -2.905 54.434 57.345 -0.009 0.000 1.313 336 W CB 0.408 29.855 29.460 -0.023 0.000 1.269 336 W HN 0.071 nan 8.180 nan 0.000 0.420 337 I N 7.643 128.386 120.570 0.288 0.000 2.509 337 I HA 0.226 4.402 4.170 0.010 0.000 0.293 337 I C 0.560 176.611 176.117 -0.110 0.000 1.020 337 I CA -0.593 60.743 61.300 0.061 0.000 1.088 337 I CB 1.667 39.657 38.000 -0.017 0.000 1.267 337 I HN 0.423 nan 8.210 nan 0.000 0.430 338 N N 3.733 122.207 118.700 -0.376 0.000 1.194 338 N HA -0.313 4.433 4.740 0.010 0.000 0.131 338 N C 0.449 175.319 175.510 -1.066 0.000 0.688 338 N CA 2.130 54.494 53.050 -1.143 0.000 0.927 338 N CB -0.799 36.816 38.487 -1.454 0.000 1.224 338 N HN 0.905 nan 8.380 nan 0.000 0.529 339 N N 0.569 118.540 118.700 -1.213 0.000 2.320 339 N HA 0.217 4.963 4.740 0.010 0.000 0.237 339 N C -0.588 174.815 175.510 -0.178 0.000 1.129 339 N CA -0.213 52.437 53.050 -0.667 0.000 0.854 339 N CB -0.391 37.688 38.487 -0.681 0.000 1.083 339 N HN 0.538 nan 8.380 nan 0.000 0.504 340 C N 0.768 119.944 119.300 -0.207 0.000 2.369 340 C HA 0.702 5.168 4.460 0.010 0.000 0.322 340 C C -0.661 174.143 174.990 -0.311 0.000 1.258 340 C CA -0.373 58.541 59.018 -0.173 0.000 1.487 340 C CB 0.314 27.975 27.740 -0.132 0.000 2.165 340 C HN 0.184 nan 8.230 nan 0.000 0.483 341 V N 5.898 125.563 119.914 -0.415 0.000 2.448 341 V HA 0.714 4.840 4.120 0.010 0.000 0.295 341 V C 0.590 176.579 176.094 -0.174 0.000 1.025 341 V CA -0.347 61.698 62.300 -0.424 0.000 0.859 341 V CB 1.425 32.788 31.823 -0.766 0.000 0.988 341 V HN 1.121 nan 8.190 nan 0.000 0.431 342 A N 4.729 127.516 122.820 -0.054 0.000 2.328 342 A HA 0.774 5.100 4.320 0.010 0.000 0.284 342 A C -0.532 177.058 177.584 0.011 0.000 1.160 342 A CA -0.347 51.684 52.037 -0.011 0.000 0.818 342 A CB 0.804 19.824 19.000 0.033 0.000 1.087 342 A HN 0.723 nan 8.150 nan 0.000 0.504 343 V N 2.535 122.443 119.914 -0.011 0.000 2.588 343 V HA 0.770 4.896 4.120 0.010 0.000 0.304 343 V C 0.766 176.861 176.094 0.001 0.000 1.042 343 V CA 0.679 62.979 62.300 0.000 0.000 0.877 343 V CB 0.794 32.597 31.823 -0.033 0.000 0.996 343 V HN 2.131 nan 8.190 nan 0.000 0.425 344 G N 3.328 112.153 108.800 0.043 0.000 2.508 344 G HA2 -0.181 3.785 3.960 0.010 0.000 0.220 344 G HA3 -0.181 3.785 3.960 0.010 0.000 0.220 344 G C 0.356 175.298 174.900 0.071 0.000 1.287 344 G CA -0.064 45.065 45.100 0.049 0.000 0.916 344 G HN 0.708 nan 8.290 nan 0.000 0.574 345 L N 1.590 122.788 121.223 -0.040 0.000 2.275 345 L HA -0.024 4.322 4.340 0.010 0.000 0.215 345 L C 3.219 180.108 176.870 0.033 0.000 1.119 345 L CA 2.093 56.881 54.840 -0.087 0.000 0.790 345 L CB -0.652 41.007 42.059 -0.666 0.000 0.919 345 L HN 0.777 nan 8.230 nan 0.000 0.443 346 S N 0.090 115.789 115.700 -0.001 0.000 2.419 346 S HA -0.125 4.351 4.470 0.010 0.000 0.233 346 S C 2.056 176.733 174.600 0.129 0.000 1.016 346 S CA 0.841 59.068 58.200 0.045 0.000 0.974 346 S CB -0.181 63.020 63.200 0.001 0.000 0.786 346 S HN 0.386 nan 8.310 nan 0.000 0.492 347 A N 1.582 124.484 122.820 0.137 0.000 1.887 347 A HA 0.767 5.093 4.320 0.010 0.000 0.212 347 A C 1.089 178.798 177.584 0.208 0.000 1.198 347 A CA 0.818 52.941 52.037 0.144 0.000 0.628 347 A CB -0.401 18.651 19.000 0.086 0.000 0.847 347 A HN 1.283 nan 8.150 nan 0.000 0.449 348 A N -2.736 120.241 122.820 0.262 0.000 2.544 348 A HA 0.613 4.939 4.320 0.010 0.000 0.291 348 A C -1.665 176.224 177.584 0.508 0.000 1.055 348 A CA -0.221 51.984 52.037 0.280 0.000 0.651 348 A CB 0.447 19.445 19.000 -0.003 0.000 1.296 348 A HN 1.260 nan 8.150 nan 0.000 0.431 349 F N -0.391 119.751 119.950 0.320 0.000 2.680 349 F HA 0.530 5.064 4.527 0.012 0.000 0.315 349 F C -1.217 174.820 175.800 0.396 0.000 1.099 349 F CA -0.163 58.098 58.000 0.435 0.000 1.033 349 F CB 1.458 40.768 39.000 0.516 0.000 1.285 349 F HN 1.249 nan 8.300 nan 0.000 0.457 350 V N 1.814 121.526 119.914 -0.337 0.000 3.001 350 V HA 0.655 4.781 4.120 0.010 0.000 0.314 350 V C -0.432 175.202 176.094 -0.767 0.000 1.099 350 V CA -0.917 61.221 62.300 -0.269 0.000 0.989 350 V CB 1.647 33.561 31.823 0.151 0.000 1.040 350 V HN 0.937 nan 8.190 nan 0.000 0.434 351 E N 3.074 123.133 120.200 -0.233 0.000 2.467 351 E HA 0.094 4.450 4.350 0.010 0.000 0.264 351 E C -1.988 174.679 176.600 0.112 0.000 1.020 351 E CA -0.957 55.468 56.400 0.040 0.000 0.945 351 E CB 0.323 30.257 29.700 0.390 0.000 0.942 351 E HN 0.623 nan 8.360 nan 0.000 0.449 352 P HA -0.008 nan 4.420 nan 0.000 0.258 352 P C 0.714 178.251 177.300 0.394 0.000 1.559 352 P CA -0.120 63.159 63.100 0.299 0.000 0.855 352 P CB -0.030 31.814 31.700 0.241 0.000 1.594 353 L N 0.457 121.832 121.223 0.254 0.000 2.191 353 L HA -0.059 4.287 4.340 0.010 0.000 0.212 353 L C 1.326 178.050 176.870 -0.244 0.000 1.103 353 L CA 2.034 56.678 54.840 -0.326 0.000 0.769 353 L CB -0.551 41.191 42.059 -0.528 0.000 0.908 353 L HN -0.074 nan 8.230 nan 0.000 0.438 354 E N -0.768 119.372 120.200 -0.099 0.000 2.887 354 E HA 0.225 4.581 4.350 0.010 0.000 0.206 354 E C -0.049 176.656 176.600 0.174 0.000 0.983 354 E CA 0.360 56.791 56.400 0.052 0.000 1.141 354 E CB 0.247 29.951 29.700 0.007 0.000 1.061 354 E HN 0.313 nan 8.360 nan 0.000 0.468 355 S N 0.449 116.219 115.700 0.118 0.000 3.572 355 S HA -0.161 4.315 4.470 0.010 0.000 0.394 355 S C 1.044 175.686 174.600 0.070 0.000 0.923 355 S CA 1.099 59.371 58.200 0.120 0.000 1.291 355 S CB -1.990 61.320 63.200 0.184 0.000 0.914 355 S HN 0.495 nan 8.310 nan 0.000 0.545 356 T N -2.936 111.581 114.554 -0.063 0.000 3.001 356 T HA 0.355 4.711 4.350 0.010 0.000 0.251 356 T C 1.979 176.426 174.700 -0.422 0.000 1.040 356 T CA 0.557 62.469 62.100 -0.314 0.000 0.985 356 T CB 0.188 68.687 68.868 -0.615 0.000 1.011 356 T HN 0.611 nan 8.240 nan 0.000 0.509 357 G N 2.381 111.129 108.800 -0.088 0.000 2.459 357 G HA2 -0.112 3.854 3.960 0.010 0.000 0.217 357 G HA3 -0.112 3.854 3.960 0.010 0.000 0.217 357 G C 1.355 176.323 174.900 0.113 0.000 1.183 357 G CA 0.861 46.038 45.100 0.129 0.000 0.776 357 G HN 0.546 nan 8.290 nan 0.000 0.552 358 I N -0.299 120.337 120.570 0.109 0.000 2.439 358 I HA 0.013 4.189 4.170 0.010 0.000 0.251 358 I C 2.333 178.505 176.117 0.092 0.000 1.139 358 I CA 0.365 61.722 61.300 0.094 0.000 1.438 358 I CB -0.151 37.937 38.000 0.147 0.000 1.085 358 I HN 0.208 nan 8.210 nan 0.000 0.427 359 F N 1.920 121.868 119.950 -0.002 0.000 2.069 359 F HA -0.295 4.237 4.527 0.010 0.000 0.298 359 F C 2.094 177.993 175.800 0.165 0.000 1.113 359 F CA 1.695 59.719 58.000 0.040 0.000 1.214 359 F CB -0.554 38.394 39.000 -0.086 0.000 0.978 359 F HN -0.076 nan 8.300 nan 0.000 0.474 360 F N 0.904 120.736 119.950 -0.198 0.000 2.120 360 F HA -0.214 4.318 4.527 0.009 0.000 0.300 360 F C 2.413 178.110 175.800 -0.173 0.000 1.095 360 F CA 1.203 59.056 58.000 -0.244 0.000 1.249 360 F CB -1.533 37.481 39.000 0.023 0.000 0.995 360 F HN 0.071 nan 8.300 nan 0.000 0.480 361 I N -0.393 120.222 120.570 0.075 0.000 2.142 361 I HA -0.328 3.848 4.170 0.010 0.000 0.240 361 I C 2.648 178.687 176.117 -0.130 0.000 1.078 361 I CA 1.616 62.899 61.300 -0.028 0.000 1.343 361 I CB -0.642 37.319 38.000 -0.065 0.000 1.046 361 I HN 0.160 nan 8.210 nan 0.000 0.405 362 Q N 0.309 120.001 119.800 -0.180 0.000 2.061 362 Q HA -0.329 4.017 4.340 0.010 0.000 0.204 362 Q C 2.292 178.188 176.000 -0.174 0.000 0.984 362 Q CA 2.196 57.868 55.803 -0.219 0.000 0.846 362 Q CB -0.189 28.472 28.738 -0.128 0.000 0.902 362 Q HN 0.532 nan 8.270 nan 0.000 0.421 363 H N -0.319 118.603 119.070 -0.248 0.000 2.353 363 H HA -0.021 4.542 4.556 0.011 0.000 0.300 363 H C 1.796 177.040 175.328 -0.141 0.000 1.090 363 H CA 1.947 57.874 56.048 -0.203 0.000 1.327 363 H CB -0.272 29.302 29.762 -0.313 0.000 1.383 363 H HN 0.410 nan 8.280 nan 0.000 0.508 364 A N 0.281 123.031 122.820 -0.116 0.000 1.940 364 A HA -0.144 4.182 4.320 0.010 0.000 0.219 364 A C 2.507 180.086 177.584 -0.008 0.000 1.176 364 A CA 1.785 53.791 52.037 -0.052 0.000 0.631 364 A CB -0.753 18.260 19.000 0.022 0.000 0.814 364 A HN 0.511 nan 8.150 nan 0.000 0.446 365 I N -0.949 119.533 120.570 -0.147 0.000 2.235 365 I HA -0.190 3.986 4.170 0.010 0.000 0.241 365 I C 2.485 178.405 176.117 -0.327 0.000 1.085 365 I CA 1.279 62.445 61.300 -0.223 0.000 1.378 365 I CB -0.423 37.370 38.000 -0.346 0.000 1.076 365 I HN 0.380 nan 8.210 nan 0.000 0.415 366 E N 0.462 120.373 120.200 -0.481 0.000 2.070 366 E HA -0.281 4.075 4.350 0.010 0.000 0.197 366 E C 2.157 178.672 176.600 -0.141 0.000 1.004 366 E CA 1.194 57.356 56.400 -0.397 0.000 0.805 366 E CB -0.067 29.435 29.700 -0.330 0.000 0.744 366 E HN 0.426 nan 8.360 nan 0.000 0.451 367 Q N 0.073 119.791 119.800 -0.137 0.000 2.297 367 Q HA -0.084 4.262 4.340 0.010 0.000 0.204 367 Q C 2.225 178.522 176.000 0.495 0.000 0.962 367 Q CA 0.523 56.407 55.803 0.136 0.000 0.879 367 Q CB -0.128 28.547 28.738 -0.105 0.000 0.947 367 Q HN 0.239 nan 8.270 nan 0.000 0.462 368 L N -0.087 121.350 121.223 0.356 0.000 2.056 368 L HA -0.092 4.254 4.340 0.010 0.000 0.207 368 L C 2.108 179.180 176.870 0.337 0.000 1.078 368 L CA 1.229 56.199 54.840 0.216 0.000 0.749 368 L CB -0.605 41.462 42.059 0.013 0.000 0.901 368 L HN -0.089 nan 8.230 nan 0.000 0.433 369 V N 0.107 120.161 119.914 0.233 0.000 2.332 369 V HA -0.284 3.842 4.120 0.010 0.000 0.248 369 V C 2.688 178.969 176.094 0.311 0.000 1.055 369 V CA 1.843 64.287 62.300 0.239 0.000 1.038 369 V CB -0.718 31.143 31.823 0.063 0.000 0.651 369 V HN 0.445 nan 8.190 nan 0.000 0.450 370 K N -0.452 120.099 120.400 0.251 0.000 2.148 370 K HA -0.120 4.206 4.320 0.010 0.000 0.204 370 K C 1.590 178.242 176.600 0.088 0.000 1.050 370 K CA 1.352 57.731 56.287 0.153 0.000 0.942 370 K CB -0.337 32.221 32.500 0.096 0.000 0.724 370 K HN 0.588 nan 8.250 nan 0.000 0.446 371 H N -1.185 118.052 119.070 0.278 0.000 2.505 371 H HA 0.150 4.712 4.556 0.010 0.000 0.289 371 H C -0.454 175.059 175.328 0.307 0.000 1.052 371 H CA -0.645 55.566 56.048 0.273 0.000 1.156 371 H CB -0.468 29.508 29.762 0.357 0.000 1.507 371 H HN -0.044 nan 8.280 nan 0.000 0.548 372 F N 4.142 124.235 119.950 0.238 0.000 2.623 372 F HA 0.046 4.579 4.527 0.010 0.000 0.383 372 F C -1.711 174.134 175.800 0.075 0.000 1.077 372 F CA -2.141 55.965 58.000 0.177 0.000 1.268 372 F CB 0.579 39.701 39.000 0.204 0.000 1.053 372 F HN 0.110 nan 8.300 nan 0.000 0.571 373 P HA 0.267 nan 4.420 nan 0.000 0.279 373 P C -0.249 176.761 177.300 -0.483 0.000 1.239 373 P CA -0.345 62.455 63.100 -0.501 0.000 0.789 373 P CB 1.173 32.263 31.700 -1.016 0.000 0.933 374 G N 0.871 109.458 108.800 -0.355 0.000 2.532 374 G HA2 0.099 4.065 3.960 0.010 0.000 0.291 374 G HA3 0.099 4.065 3.960 0.010 0.000 0.291 374 G C 0.656 175.336 174.900 -0.366 0.000 1.349 374 G CA -0.410 44.534 45.100 -0.260 0.000 1.038 374 G HN 0.563 nan 8.290 nan 0.000 0.518 375 E N -0.769 119.325 120.200 -0.177 0.000 2.265 375 E HA -0.075 4.281 4.350 0.010 0.000 0.196 375 E C 0.666 177.274 176.600 0.014 0.000 0.996 375 E CA 0.517 56.873 56.400 -0.074 0.000 0.832 375 E CB 0.053 29.752 29.700 -0.003 0.000 0.756 375 E HN 0.262 nan 8.360 nan 0.000 0.491 376 R N 0.699 121.190 120.500 -0.016 0.000 2.287 376 R HA 0.094 4.440 4.340 0.010 0.000 0.327 376 R C -1.262 175.076 176.300 0.063 0.000 1.109 376 R CA -0.534 55.611 56.100 0.074 0.000 1.013 376 R CB 0.209 30.535 30.300 0.044 0.000 1.126 376 R HN 0.055 nan 8.270 nan 0.000 0.503 377 W N 2.707 124.056 121.300 0.082 0.000 2.417 377 W HA -0.067 4.599 4.660 0.010 0.000 0.332 377 W C 0.720 177.263 176.519 0.040 0.000 1.413 377 W CA 0.276 57.688 57.345 0.112 0.000 1.299 377 W CB 0.109 29.756 29.460 0.312 0.000 1.304 377 W HN 0.343 nan 8.180 nan 0.000 0.565 378 D N 5.632 126.101 120.400 0.115 0.000 2.412 378 D HA 0.209 4.855 4.640 0.010 0.000 0.224 378 D C -1.598 174.694 176.300 -0.013 0.000 1.093 378 D CA -2.476 51.549 54.000 0.041 0.000 0.850 378 D CB 1.694 42.490 40.800 -0.005 0.000 1.046 378 D HN 0.032 nan 8.370 nan 0.000 0.507 379 P HA -0.102 nan 4.420 nan 0.000 0.220 379 P C 1.530 178.794 177.300 -0.060 0.000 1.148 379 P CA 0.362 63.440 63.100 -0.036 0.000 0.803 379 P CB 0.483 32.190 31.700 0.011 0.000 0.782 380 V N -0.461 119.437 119.914 -0.027 0.000 2.379 380 V HA -0.183 3.943 4.120 0.010 0.000 0.245 380 V C 2.363 178.450 176.094 -0.013 0.000 1.044 380 V CA 1.303 63.593 62.300 -0.016 0.000 1.036 380 V CB -1.161 30.663 31.823 0.002 0.000 0.664 380 V HN 0.048 nan 8.190 nan 0.000 0.453 381 L N -0.115 121.097 121.223 -0.019 0.000 2.046 381 L HA -0.114 4.232 4.340 0.010 0.000 0.208 381 L C 2.133 178.996 176.870 -0.013 0.000 1.077 381 L CA 1.882 56.741 54.840 0.031 0.000 0.747 381 L CB -0.439 41.622 42.059 0.003 0.000 0.896 381 L HN 0.217 nan 8.230 nan 0.000 0.432 382 I N -1.589 118.824 120.570 -0.262 0.000 2.252 382 I HA -0.275 3.901 4.170 0.010 0.000 0.245 382 I C 2.639 178.624 176.117 -0.219 0.000 1.102 382 I CA 1.400 62.367 61.300 -0.556 0.000 1.385 382 I CB -0.467 37.007 38.000 -0.877 0.000 1.064 382 I HN 0.340 nan 8.210 nan 0.000 0.414 383 S N 0.888 116.507 115.700 -0.134 0.000 2.382 383 S HA -0.185 4.291 4.470 0.010 0.000 0.228 383 S C 2.231 176.807 174.600 -0.040 0.000 1.027 383 S CA 1.370 59.528 58.200 -0.070 0.000 0.991 383 S CB -0.212 62.956 63.200 -0.053 0.000 0.823 383 S HN 0.445 nan 8.310 nan 0.000 0.469 384 A N 0.151 122.975 122.820 0.008 0.000 1.902 384 A HA -0.063 4.263 4.320 0.010 0.000 0.217 384 A C 2.030 179.583 177.584 -0.051 0.000 1.181 384 A CA 1.690 53.755 52.037 0.047 0.000 0.623 384 A CB -1.259 17.858 19.000 0.195 0.000 0.818 384 A HN 0.786 nan 8.150 nan 0.000 0.443 385 Y N 1.258 121.384 120.300 -0.290 0.000 2.145 385 Y HA -0.237 4.320 4.550 0.011 0.000 0.286 385 Y C 2.312 178.099 175.900 -0.189 0.000 1.145 385 Y CA 2.181 59.993 58.100 -0.480 0.000 1.148 385 Y CB -0.248 38.031 38.460 -0.302 0.000 0.981 385 Y HN 0.315 nan 8.280 nan 0.000 0.507 386 N N 0.532 119.243 118.700 0.019 0.000 2.104 386 N HA -0.188 4.558 4.740 0.010 0.000 0.190 386 N C 1.752 177.155 175.510 -0.178 0.000 1.024 386 N CA 1.582 54.612 53.050 -0.033 0.000 0.853 386 N CB -0.355 38.146 38.487 0.023 0.000 1.008 386 N HN 0.531 nan 8.380 nan 0.000 0.424 387 E N 0.968 121.040 120.200 -0.213 0.000 2.058 387 E HA -0.133 4.223 4.350 0.010 0.000 0.194 387 E C 2.065 178.393 176.600 -0.453 0.000 0.997 387 E CA 0.789 56.959 56.400 -0.383 0.000 0.801 387 E CB -0.108 29.384 29.700 -0.347 0.000 0.746 387 E HN 0.348 nan 8.360 nan 0.000 0.450 388 R N -0.155 120.184 120.500 -0.269 0.000 2.091 388 R HA -0.116 4.230 4.340 0.010 0.000 0.238 388 R C 2.412 178.647 176.300 -0.108 0.000 1.136 388 R CA 1.527 57.559 56.100 -0.114 0.000 0.959 388 R CB -0.139 30.112 30.300 -0.082 0.000 0.856 388 R HN 0.173 nan 8.270 nan 0.000 0.437 389 M N -0.375 119.063 119.600 -0.271 0.000 2.175 389 M HA -0.030 4.456 4.480 0.010 0.000 0.264 389 M C 2.411 178.626 176.300 -0.142 0.000 1.063 389 M CA 1.326 56.491 55.300 -0.226 0.000 1.119 389 M CB -0.931 31.487 32.600 -0.303 0.000 1.377 389 M HN 0.176 nan 8.290 nan 0.000 0.415 390 A N -0.331 122.398 122.820 -0.152 0.000 1.877 390 A HA -0.192 4.134 4.320 0.010 0.000 0.216 390 A C 1.949 179.555 177.584 0.036 0.000 1.186 390 A CA 1.729 53.713 52.037 -0.089 0.000 0.620 390 A CB -1.242 17.676 19.000 -0.137 0.000 0.822 390 A HN 0.594 nan 8.150 nan 0.000 0.443 391 H N -1.646 117.449 119.070 0.042 0.000 2.357 391 H HA -0.076 4.486 4.556 0.010 0.000 0.301 391 H C 2.187 177.624 175.328 0.182 0.000 1.082 391 H CA 1.296 57.459 56.048 0.192 0.000 1.342 391 H CB -0.139 29.758 29.762 0.225 0.000 1.389 391 H HN 0.541 nan 8.280 nan 0.000 0.511 392 M N 0.720 120.473 119.600 0.255 0.000 2.082 392 M HA -0.189 4.297 4.480 0.010 0.000 0.258 392 M C 1.828 178.206 176.300 0.130 0.000 1.069 392 M CA 1.652 57.080 55.300 0.214 0.000 1.102 392 M CB 0.021 32.686 32.600 0.108 0.000 1.336 392 M HN 0.123 nan 8.290 nan 0.000 0.404 393 V N 0.379 120.246 119.914 -0.079 0.000 2.488 393 V HA -0.199 3.927 4.120 0.010 0.000 0.246 393 V C 1.739 177.841 176.094 0.012 0.000 1.046 393 V CA 1.759 63.989 62.300 -0.117 0.000 1.053 393 V CB -0.886 30.800 31.823 -0.227 0.000 0.679 393 V HN 0.428 nan 8.190 nan 0.000 0.458 394 D N 1.018 121.391 120.400 -0.045 0.000 2.178 394 D HA -0.102 4.544 4.640 0.010 0.000 0.201 394 D C 2.191 178.204 176.300 -0.478 0.000 0.980 394 D CA 1.561 55.448 54.000 -0.189 0.000 0.842 394 D CB -0.463 40.317 40.800 -0.033 0.000 0.948 394 D HN 0.459 nan 8.370 nan 0.000 0.472 395 G N 0.506 108.861 108.800 -0.743 0.000 2.404 395 G HA2 -0.181 3.785 3.960 0.010 0.000 0.215 395 G HA3 -0.181 3.785 3.960 0.010 0.000 0.215 395 G C 1.845 176.553 174.900 -0.319 0.000 1.174 395 G CA 0.601 44.965 45.100 -1.227 0.000 0.780 395 G HN 0.235 nan 8.290 nan 0.000 0.537 396 V N 1.138 121.091 119.914 0.065 0.000 2.358 396 V HA -0.154 3.972 4.120 0.010 0.000 0.246 396 V C 2.673 178.824 176.094 0.095 0.000 1.047 396 V CA 2.222 64.677 62.300 0.258 0.000 1.035 396 V CB -0.389 31.742 31.823 0.513 0.000 0.658 396 V HN 0.493 nan 8.190 nan 0.000 0.452 397 K N 0.456 120.859 120.400 0.005 0.000 2.044 397 K HA -0.303 4.023 4.320 0.010 0.000 0.210 397 K C 2.203 178.732 176.600 -0.119 0.000 1.049 397 K CA 2.365 58.585 56.287 -0.111 0.000 0.927 397 K CB -0.241 31.984 32.500 -0.458 0.000 0.713 397 K HN 0.570 nan 8.250 nan 0.000 0.443 398 E N -0.524 119.605 120.200 -0.120 0.000 2.077 398 E HA -0.212 4.144 4.350 0.010 0.000 0.193 398 E C 1.913 178.518 176.600 0.008 0.000 0.989 398 E CA 1.186 57.581 56.400 -0.008 0.000 0.800 398 E CB -0.220 29.529 29.700 0.081 0.000 0.746 398 E HN 0.380 nan 8.360 nan 0.000 0.452 399 F N 1.365 121.112 119.950 -0.339 0.000 2.134 399 F HA -0.157 4.375 4.527 0.009 0.000 0.299 399 F C 1.816 177.378 175.800 -0.398 0.000 1.097 399 F CA 1.264 58.811 58.000 -0.755 0.000 1.264 399 F CB -0.360 38.115 39.000 -0.876 0.000 1.001 399 F HN 0.024 nan 8.300 nan 0.000 0.479 400 L N -0.903 120.104 121.223 -0.361 0.000 2.046 400 L HA -0.212 4.134 4.340 0.010 0.000 0.208 400 L C 2.409 179.203 176.870 -0.127 0.000 1.077 400 L CA 1.111 55.673 54.840 -0.463 0.000 0.747 400 L CB -1.009 40.901 42.059 -0.248 0.000 0.896 400 L HN -0.036 nan 8.230 nan 0.000 0.432 401 V N 0.168 120.077 119.914 -0.008 0.000 2.392 401 V HA -0.297 3.829 4.120 0.010 0.000 0.249 401 V C 2.460 178.602 176.094 0.079 0.000 1.059 401 V CA 1.572 63.934 62.300 0.103 0.000 1.051 401 V CB -0.502 31.349 31.823 0.046 0.000 0.658 401 V HN 0.344 nan 8.190 nan 0.000 0.455 402 L N 0.043 121.252 121.223 -0.024 0.000 2.081 402 L HA -0.216 4.130 4.340 0.010 0.000 0.212 402 L C 2.311 179.080 176.870 -0.169 0.000 1.080 402 L CA 2.133 56.924 54.840 -0.082 0.000 0.754 402 L CB -0.942 41.022 42.059 -0.157 0.000 0.893 402 L HN 0.409 nan 8.230 nan 0.000 0.433 403 H N -1.853 116.932 119.070 -0.474 0.000 2.321 403 H HA -0.154 4.407 4.556 0.009 0.000 0.300 403 H C 1.929 177.051 175.328 -0.343 0.000 1.087 403 H CA 2.420 58.082 56.048 -0.643 0.000 1.319 403 H CB -0.673 28.498 29.762 -0.985 0.000 1.379 403 H HN 0.408 nan 8.280 nan 0.000 0.501 404 Y N 0.743 121.143 120.300 0.167 0.000 2.293 404 Y HA -0.109 4.445 4.550 0.007 0.000 0.291 404 Y C 2.173 178.188 175.900 0.192 0.000 1.137 404 Y CA 0.811 59.082 58.100 0.285 0.000 1.202 404 Y CB 0.073 38.642 38.460 0.181 0.000 0.990 404 Y HN 0.022 nan 8.280 nan 0.000 0.537 405 K N -0.492 120.029 120.400 0.201 0.000 2.217 405 K HA 0.029 4.355 4.320 0.010 0.000 0.202 405 K C 2.265 178.906 176.600 0.068 0.000 1.051 405 K CA 1.009 57.368 56.287 0.120 0.000 0.952 405 K CB -0.800 31.742 32.500 0.071 0.000 0.736 405 K HN 0.408 nan 8.250 nan 0.000 0.453 406 G N 1.214 110.015 108.800 0.002 0.000 2.464 406 G HA2 -0.026 3.940 3.960 0.010 0.000 0.217 406 G HA3 -0.026 3.940 3.960 0.010 0.000 0.217 406 G C 0.542 175.446 174.900 0.007 0.000 1.138 406 G CA 0.437 45.500 45.100 -0.060 0.000 0.793 406 G HN 0.330 nan 8.290 nan 0.000 0.539 407 A N 0.306 123.198 122.820 0.121 0.000 2.548 407 A HA 0.331 4.657 4.320 0.010 0.000 0.247 407 A C 1.187 178.843 177.584 0.119 0.000 1.067 407 A CA 0.100 52.255 52.037 0.196 0.000 0.757 407 A CB 0.254 19.505 19.000 0.417 0.000 0.996 407 A HN 0.457 nan 8.150 nan 0.000 0.504 408 Q N 1.108 120.938 119.800 0.050 0.000 2.398 408 Q HA -0.030 4.316 4.340 0.010 0.000 0.204 408 Q C 0.780 176.782 176.000 0.003 0.000 0.932 408 Q CA 0.292 56.112 55.803 0.028 0.000 0.916 408 Q CB 0.025 28.769 28.738 0.010 0.000 1.024 408 Q HN 0.897 nan 8.270 nan 0.000 0.504 409 R N 1.255 121.704 120.500 -0.085 0.000 2.623 409 R HA 0.039 4.385 4.340 0.010 0.000 0.271 409 R C -0.393 175.898 176.300 -0.014 0.000 1.043 409 R CA 0.557 56.565 56.100 -0.153 0.000 1.083 409 R CB 0.328 30.374 30.300 -0.424 0.000 0.974 409 R HN -0.020 nan 8.270 nan 0.000 0.436 410 E N 1.423 121.650 120.200 0.044 0.000 3.843 410 E HA 0.003 4.359 4.350 0.010 0.000 0.189 410 E C -0.670 176.014 176.600 0.141 0.000 1.013 410 E CA -0.163 56.324 56.400 0.146 0.000 1.395 410 E CB 0.661 30.423 29.700 0.104 0.000 1.136 410 E HN 0.804 nan 8.360 nan 0.000 0.444 411 D N -0.251 120.235 120.400 0.144 0.000 2.366 411 D HA -0.049 4.597 4.640 0.010 0.000 0.205 411 D C 0.907 177.311 176.300 0.172 0.000 1.022 411 D CA 0.381 54.451 54.000 0.117 0.000 0.868 411 D CB 0.424 41.254 40.800 0.050 0.000 0.953 411 D HN 0.138 nan 8.370 nan 0.000 0.514 412 T N -3.320 111.402 114.554 0.280 0.000 2.916 412 T HA 0.431 4.787 4.350 0.010 0.000 0.292 412 T C -2.350 172.478 174.700 0.213 0.000 1.064 412 T CA -1.713 60.537 62.100 0.250 0.000 1.011 412 T CB 2.435 71.481 68.868 0.296 0.000 1.152 412 T HN -0.418 nan 8.240 nan 0.000 0.510 413 P HA -0.094 nan 4.420 nan 0.000 0.217 413 P C 1.045 178.328 177.300 -0.029 0.000 1.148 413 P CA 0.881 64.096 63.100 0.191 0.000 0.828 413 P CB -0.188 31.713 31.700 0.336 0.000 0.783 414 Y N -1.144 118.887 120.300 -0.448 0.000 2.128 414 Y HA -0.210 4.348 4.550 0.015 0.000 0.284 414 Y C 1.988 177.441 175.900 -0.744 0.000 1.154 414 Y CA 1.658 59.071 58.100 -1.145 0.000 1.149 414 Y CB -0.908 36.943 38.460 -1.016 0.000 0.976 414 Y HN -0.087 nan 8.280 nan 0.000 0.505 415 W N 0.605 121.887 121.300 -0.030 0.000 2.436 415 W HA -0.033 4.630 4.660 0.005 0.000 0.284 415 W C 2.314 178.801 176.519 -0.054 0.000 1.225 415 W CA 1.001 58.340 57.345 -0.009 0.000 1.271 415 W CB -0.143 29.375 29.460 0.098 0.000 1.114 415 W HN -0.122 nan 8.180 nan 0.000 0.559 416 K N 0.143 120.621 120.400 0.130 0.000 2.097 416 K HA -0.100 4.226 4.320 0.010 0.000 0.205 416 K C 2.235 178.840 176.600 0.009 0.000 1.050 416 K CA 1.407 57.745 56.287 0.085 0.000 0.938 416 K CB -0.468 32.088 32.500 0.093 0.000 0.718 416 K HN 0.120 nan 8.250 nan 0.000 0.442 417 A N 1.409 124.171 122.820 -0.096 0.000 1.929 417 A HA -0.011 4.315 4.320 0.010 0.000 0.216 417 A C 2.336 179.811 177.584 -0.180 0.000 1.176 417 A CA 1.476 53.448 52.037 -0.109 0.000 0.628 417 A CB -0.469 18.484 19.000 -0.077 0.000 0.816 417 A HN 0.302 nan 8.150 nan 0.000 0.444 418 A N -0.124 122.510 122.820 -0.310 0.000 1.972 418 A HA -0.168 4.158 4.320 0.010 0.000 0.219 418 A C 2.105 179.682 177.584 -0.011 0.000 1.169 418 A CA 1.881 53.782 52.037 -0.227 0.000 0.635 418 A CB -0.414 18.451 19.000 -0.225 0.000 0.810 418 A HN 0.517 nan 8.150 nan 0.000 0.446 419 K N -0.522 119.902 120.400 0.040 0.000 2.148 419 K HA -0.127 4.199 4.320 0.010 0.000 0.204 419 K C 1.695 178.320 176.600 0.041 0.000 1.050 419 K CA 1.778 58.109 56.287 0.072 0.000 0.942 419 K CB -0.103 32.448 32.500 0.085 0.000 0.724 419 K HN 0.656 nan 8.250 nan 0.000 0.446 420 T N -2.578 111.988 114.554 0.019 0.000 3.023 420 T HA 0.149 4.505 4.350 0.010 0.000 0.253 420 T C 0.662 175.367 174.700 0.009 0.000 1.038 420 T CA -0.499 61.612 62.100 0.019 0.000 0.962 420 T CB 0.110 68.992 68.868 0.024 0.000 1.018 420 T HN 0.060 nan 8.240 nan 0.000 0.521 421 R N 1.705 122.200 120.500 -0.009 0.000 2.623 421 R HA 0.497 4.843 4.340 0.010 0.000 0.271 421 R C 0.520 176.819 176.300 -0.001 0.000 1.043 421 R CA 0.071 56.161 56.100 -0.016 0.000 1.083 421 R CB 0.071 30.336 30.300 -0.058 0.000 0.974 421 R HN 0.413 nan 8.270 nan 0.000 0.436 422 A N 4.745 127.567 122.820 0.002 0.000 2.547 422 A HA 0.079 4.405 4.320 0.010 0.000 0.233 422 A C 0.012 177.599 177.584 0.006 0.000 1.067 422 A CA 0.570 52.611 52.037 0.007 0.000 0.763 422 A CB 0.257 19.262 19.000 0.009 0.000 1.007 422 A HN 0.760 nan 8.150 nan 0.000 0.506 423 M N 1.341 120.946 119.600 0.009 0.000 2.602 423 M HA 0.382 4.868 4.480 0.010 0.000 0.312 423 M C -2.325 173.976 176.300 0.002 0.000 1.181 423 M CA -1.771 53.535 55.300 0.010 0.000 0.910 423 M CB 1.780 34.393 32.600 0.023 0.000 1.723 423 M HN 0.431 nan 8.290 nan 0.000 0.459 424 P HA 0.047 nan 4.420 nan 0.000 0.268 424 P C -1.178 176.130 177.300 0.015 0.000 1.208 424 P CA -0.135 62.955 63.100 -0.017 0.000 0.777 424 P CB 0.268 31.942 31.700 -0.043 0.000 0.875 425 D N 0.832 121.243 120.400 0.019 0.000 2.493 425 D HA 0.218 4.864 4.640 0.010 0.000 0.240 425 D C 1.581 177.908 176.300 0.045 0.000 1.142 425 D CA 1.885 55.902 54.000 0.029 0.000 0.872 425 D CB 0.284 41.103 40.800 0.031 0.000 1.173 425 D HN 0.683 nan 8.370 nan 0.000 0.467 426 G N 1.532 110.353 108.800 0.035 0.000 2.279 426 G HA2 -0.313 3.653 3.960 0.010 0.000 0.223 426 G HA3 -0.313 3.653 3.960 0.010 0.000 0.223 426 G C 0.977 175.904 174.900 0.044 0.000 1.015 426 G CA 0.264 45.384 45.100 0.033 0.000 0.621 426 G HN 0.484 nan 8.290 nan 0.000 0.506 427 L N 1.730 122.992 121.223 0.064 0.000 2.109 427 L HA 0.592 4.938 4.340 0.010 0.000 0.207 427 L C 3.056 179.958 176.870 0.053 0.000 1.086 427 L CA 2.812 57.703 54.840 0.084 0.000 0.760 427 L CB -0.849 41.265 42.059 0.093 0.000 0.910 427 L HN 0.717 nan 8.230 nan 0.000 0.437 428 A N -0.110 122.730 122.820 0.034 0.000 1.892 428 A HA -0.306 4.020 4.320 0.010 0.000 0.218 428 A C 2.441 180.031 177.584 0.010 0.000 1.188 428 A CA 2.059 54.109 52.037 0.021 0.000 0.631 428 A CB -0.659 18.351 19.000 0.016 0.000 0.822 428 A HN 0.470 nan 8.150 nan 0.000 0.447 429 R N 0.282 120.784 120.500 0.003 0.000 2.083 429 R HA -0.105 4.241 4.340 0.010 0.000 0.237 429 R C 1.946 178.231 176.300 -0.025 0.000 1.137 429 R CA 2.261 58.354 56.100 -0.013 0.000 0.951 429 R CB -0.518 29.770 30.300 -0.020 0.000 0.851 429 R HN 0.570 nan 8.270 nan 0.000 0.434 430 K N -0.043 120.348 120.400 -0.015 0.000 2.147 430 K HA -0.071 4.255 4.320 0.010 0.000 0.205 430 K C 2.023 178.613 176.600 -0.016 0.000 1.049 430 K CA 1.504 57.777 56.287 -0.023 0.000 0.936 430 K CB -0.145 32.370 32.500 0.025 0.000 0.722 430 K HN 0.216 nan 8.250 nan 0.000 0.446 431 L N 0.807 122.032 121.223 0.004 0.000 2.072 431 L HA -0.150 4.196 4.340 0.010 0.000 0.205 431 L C 2.120 178.972 176.870 -0.030 0.000 1.079 431 L CA 1.208 56.043 54.840 -0.008 0.000 0.752 431 L CB -0.417 41.647 42.059 0.009 0.000 0.906 431 L HN 0.193 nan 8.230 nan 0.000 0.436 432 E N 0.584 120.769 120.200 -0.026 0.000 2.049 432 E HA -0.254 4.102 4.350 0.010 0.000 0.198 432 E C 2.306 178.869 176.600 -0.062 0.000 1.007 432 E CA 1.310 57.692 56.400 -0.030 0.000 0.809 432 E CB -0.301 29.390 29.700 -0.016 0.000 0.749 432 E HN 0.400 nan 8.360 nan 0.000 0.450 433 L N 0.872 122.034 121.223 -0.102 0.000 2.012 433 L HA -0.221 4.125 4.340 0.010 0.000 0.210 433 L C 2.560 179.234 176.870 -0.326 0.000 1.073 433 L CA 1.129 55.828 54.840 -0.235 0.000 0.748 433 L CB -0.375 41.523 42.059 -0.267 0.000 0.891 433 L HN 0.063 nan 8.230 nan 0.000 0.431 434 S N -0.315 115.263 115.700 -0.202 0.000 2.419 434 S HA -0.148 4.328 4.470 0.010 0.000 0.233 434 S C 2.046 176.578 174.600 -0.113 0.000 1.016 434 S CA 1.095 59.198 58.200 -0.161 0.000 0.974 434 S CB -0.258 62.887 63.200 -0.092 0.000 0.786 434 S HN 0.509 nan 8.310 nan 0.000 0.492 435 A N 0.501 123.273 122.820 -0.081 0.000 2.119 435 A HA 0.057 4.383 4.320 0.010 0.000 0.216 435 A C 2.171 179.741 177.584 -0.022 0.000 1.152 435 A CA 1.474 53.484 52.037 -0.044 0.000 0.708 435 A CB -0.402 18.581 19.000 -0.028 0.000 0.805 435 A HN 0.486 nan 8.150 nan 0.000 0.460 436 S N -0.988 114.702 115.700 -0.017 0.000 2.452 436 S HA 0.134 4.610 4.470 0.010 0.000 0.225 436 S C 0.685 175.378 174.600 0.156 0.000 1.057 436 S CA 0.695 58.949 58.200 0.090 0.000 0.949 436 S CB -0.084 63.233 63.200 0.195 0.000 0.836 436 S HN 0.809 nan 8.310 nan 0.000 0.518 437 H N -1.132 117.925 119.070 -0.022 0.000 2.932 437 H HA 0.393 4.955 4.556 0.010 0.000 0.307 437 H C -1.238 174.079 175.328 -0.020 0.000 1.391 437 H CA -1.009 55.026 56.048 -0.020 0.000 1.130 437 H CB -0.039 29.714 29.762 -0.014 0.000 1.836 437 H HN 0.194 nan 8.280 nan 0.000 0.522 438 L N 1.732 122.977 121.223 0.036 0.000 2.426 438 L HA 0.161 4.507 4.340 0.010 0.000 0.271 438 L C 0.837 177.673 176.870 -0.056 0.000 1.169 438 L CA -0.527 54.297 54.840 -0.027 0.000 0.836 438 L CB 0.286 42.362 42.059 0.028 0.000 1.112 438 L HN 0.296 nan 8.230 nan 0.000 0.465 439 L N 2.527 123.699 121.223 -0.084 0.000 2.499 439 L HA 0.019 4.365 4.340 0.010 0.000 0.281 439 L C -0.054 176.796 176.870 -0.033 0.000 1.234 439 L CA 0.353 55.142 54.840 -0.085 0.000 0.839 439 L CB 0.417 42.430 42.059 -0.076 0.000 1.104 439 L HN 0.762 nan 8.230 nan 0.000 0.500 440 D N -1.160 119.203 120.400 -0.063 0.000 2.812 440 D HA 0.186 4.832 4.640 0.010 0.000 0.318 440 D C 0.239 176.481 176.300 -0.097 0.000 1.234 440 D CA -0.653 53.322 54.000 -0.042 0.000 0.989 440 D CB 0.524 41.317 40.800 -0.011 0.000 1.442 440 D HN 0.294 nan 8.370 nan 0.000 0.537 441 E N -0.939 119.221 120.200 -0.067 0.000 2.171 441 E HA -0.153 4.203 4.350 0.010 0.000 0.197 441 E C 1.529 178.053 176.600 -0.128 0.000 0.997 441 E CA 1.452 57.802 56.400 -0.083 0.000 0.810 441 E CB -0.090 29.585 29.700 -0.042 0.000 0.738 441 E HN 0.318 nan 8.360 nan 0.000 0.467 442 Q N -0.932 118.798 119.800 -0.117 0.000 2.389 442 Q HA 0.056 4.402 4.340 0.010 0.000 0.204 442 Q C 1.591 177.490 176.000 -0.168 0.000 0.944 442 Q CA 1.498 57.222 55.803 -0.132 0.000 0.908 442 Q CB 0.402 29.085 28.738 -0.093 0.000 1.002 442 Q HN 0.507 nan 8.270 nan 0.000 0.493 443 T N -3.163 111.280 114.554 -0.185 0.000 3.003 443 T HA 0.273 4.629 4.350 0.010 0.000 0.261 443 T C 1.211 175.708 174.700 -0.338 0.000 1.003 443 T CA -0.345 61.629 62.100 -0.210 0.000 0.917 443 T CB -0.196 68.587 68.868 -0.142 0.000 1.084 443 T HN 0.208 nan 8.240 nan 0.000 0.522 444 I N -1.175 119.118 120.570 -0.461 0.000 3.433 444 I HA 0.481 4.657 4.170 0.010 0.000 0.265 444 I C 0.557 176.278 176.117 -0.661 0.000 1.186 444 I CA -1.443 59.337 61.300 -0.866 0.000 1.008 444 I CB 0.195 37.497 38.000 -1.163 0.000 1.552 444 I HN -0.019 nan 8.210 nan 0.000 0.790 445 Y N 3.392 123.147 120.300 -0.908 0.000 2.721 445 Y HA 0.142 4.697 4.550 0.008 0.000 0.329 445 Y C -1.705 173.991 175.900 -0.340 0.000 1.211 445 Y CA -1.373 56.424 58.100 -0.506 0.000 1.512 445 Y CB 0.432 38.578 38.460 -0.523 0.000 1.249 445 Y HN 0.400 nan 8.280 nan 0.000 0.549 446 P HA -0.044 nan 4.420 nan 0.000 0.235 446 P C -0.926 175.996 177.300 -0.629 0.000 1.177 446 P CA 0.976 63.667 63.100 -0.682 0.000 0.785 446 P CB 0.271 31.446 31.700 -0.875 0.000 0.885 447 Y N -1.310 118.815 120.300 -0.291 0.000 2.403 447 Y HA 0.336 4.891 4.550 0.009 0.000 0.323 447 Y C 0.750 176.903 175.900 0.421 0.000 1.226 447 Y CA -1.386 56.735 58.100 0.036 0.000 1.235 447 Y CB -0.081 38.271 38.460 -0.180 0.000 1.248 447 Y HN -0.207 nan 8.280 nan 0.000 0.489 448 Y N 4.224 124.796 120.300 0.454 0.000 2.632 448 Y HA 0.033 4.589 4.550 0.011 0.000 0.329 448 Y C 0.807 176.974 175.900 0.445 0.000 1.174 448 Y CA 0.150 58.461 58.100 0.352 0.000 1.469 448 Y CB 0.051 38.644 38.460 0.222 0.000 1.242 448 Y HN 0.640 nan 8.280 nan 0.000 0.540 449 H N 4.044 122.865 119.070 -0.416 0.000 3.043 449 H HA 0.306 4.869 4.556 0.011 0.000 0.244 449 H C 1.068 176.057 175.328 -0.565 0.000 1.199 449 H CA -0.036 55.885 56.048 -0.211 0.000 0.956 449 H CB -0.033 29.762 29.762 0.055 0.000 2.305 449 H HN 0.871 nan 8.280 nan 0.000 0.665 450 G N 1.425 109.345 108.800 -1.467 0.000 3.444 450 G HA2 -0.347 3.619 3.960 0.010 0.000 0.222 450 G HA3 -0.347 3.619 3.960 0.010 0.000 0.222 450 G C 0.044 174.282 174.900 -1.102 0.000 1.358 450 G CA 0.399 44.605 45.100 -1.491 0.000 0.880 450 G HN 0.294 nan 8.290 nan 0.000 0.555 451 F N 2.792 122.172 119.950 -0.950 0.000 2.459 451 F HA 0.587 5.121 4.527 0.012 0.000 0.346 451 F C 1.151 176.715 175.800 -0.392 0.000 1.128 451 F CA 0.033 57.689 58.000 -0.573 0.000 1.268 451 F CB 0.660 39.218 39.000 -0.736 0.000 1.161 451 F HN 0.267 nan 8.300 nan 0.000 0.583 452 E N 0.097 120.289 120.200 -0.014 0.000 2.285 452 E HA 0.232 4.588 4.350 0.010 0.000 0.254 452 E C 0.783 177.428 176.600 0.074 0.000 1.011 452 E CA -0.621 55.797 56.400 0.031 0.000 0.873 452 E CB 1.146 30.907 29.700 0.102 0.000 1.229 452 E HN 0.574 nan 8.360 nan 0.000 0.422 453 T N 0.262 114.877 114.554 0.101 0.000 2.653 453 T HA -0.269 4.087 4.350 0.010 0.000 0.268 453 T C 1.843 176.662 174.700 0.199 0.000 1.035 453 T CA 2.176 64.347 62.100 0.120 0.000 1.154 453 T CB -0.506 68.424 68.868 0.102 0.000 0.862 453 T HN 0.567 nan 8.240 nan 0.000 0.441 454 Y N 1.630 122.079 120.300 0.248 0.000 2.207 454 Y HA -0.052 4.504 4.550 0.011 0.000 0.287 454 Y C 2.466 178.536 175.900 0.283 0.000 1.156 454 Y CA 0.937 59.214 58.100 0.296 0.000 1.182 454 Y CB -1.027 37.645 38.460 0.354 0.000 0.979 454 Y HN 0.052 nan 8.280 nan 0.000 0.521 455 S N 0.249 115.723 115.700 -0.377 0.000 2.359 455 S HA -0.193 4.283 4.470 0.010 0.000 0.224 455 S C 1.504 176.013 174.600 -0.151 0.000 1.035 455 S CA 1.645 59.678 58.200 -0.278 0.000 1.018 455 S CB -0.722 62.370 63.200 -0.180 0.000 0.876 455 S HN 0.701 nan 8.310 nan 0.000 0.448 456 W N 1.640 122.818 121.300 -0.204 0.000 2.338 456 W HA 0.017 4.680 4.660 0.006 0.000 0.304 456 W C 2.090 178.563 176.519 -0.077 0.000 1.212 456 W CA 0.339 57.643 57.345 -0.069 0.000 1.264 456 W CB -0.717 28.690 29.460 -0.087 0.000 1.142 456 W HN 0.241 nan 8.180 nan 0.000 0.512 457 I N -0.627 120.044 120.570 0.169 0.000 2.202 457 I HA -0.294 3.882 4.170 0.010 0.000 0.242 457 I C 2.249 178.323 176.117 -0.071 0.000 1.091 457 I CA 1.607 62.932 61.300 0.041 0.000 1.368 457 I CB -0.869 37.191 38.000 0.100 0.000 1.058 457 I HN -0.088 nan 8.210 nan 0.000 0.410 458 T N 0.694 115.289 114.554 0.068 0.000 2.746 458 T HA -0.145 4.211 4.350 0.010 0.000 0.267 458 T C 1.931 176.534 174.700 -0.161 0.000 1.039 458 T CA 1.191 63.388 62.100 0.162 0.000 1.142 458 T CB -0.079 69.009 68.868 0.366 0.000 0.866 458 T HN 0.122 nan 8.240 nan 0.000 0.444 459 M N 1.782 121.190 119.600 -0.319 0.000 2.086 459 M HA -0.032 4.454 4.480 0.010 0.000 0.261 459 M C 2.092 178.075 176.300 -0.527 0.000 1.067 459 M CA 1.233 56.200 55.300 -0.555 0.000 1.116 459 M CB -1.539 30.544 32.600 -0.861 0.000 1.348 459 M HN 0.154 nan 8.290 nan 0.000 0.407 460 N N 0.678 119.165 118.700 -0.356 0.000 2.069 460 N HA -0.103 4.643 4.740 0.010 0.000 0.191 460 N C 1.920 177.214 175.510 -0.360 0.000 1.031 460 N CA 1.255 54.126 53.050 -0.298 0.000 0.852 460 N CB -0.496 37.886 38.487 -0.175 0.000 1.018 460 N HN 0.359 nan 8.380 nan 0.000 0.423 461 L N -0.113 120.856 121.223 -0.423 0.000 2.056 461 L HA -0.042 4.304 4.340 0.010 0.000 0.207 461 L C 2.406 178.960 176.870 -0.527 0.000 1.078 461 L CA 1.271 55.828 54.840 -0.471 0.000 0.749 461 L CB -0.860 40.708 42.059 -0.818 0.000 0.901 461 L HN 0.223 nan 8.230 nan 0.000 0.433 462 G N 0.104 108.402 108.800 -0.836 0.000 2.402 462 G HA2 -0.183 3.783 3.960 0.010 0.000 0.216 462 G HA3 -0.183 3.783 3.960 0.010 0.000 0.216 462 G C 1.609 175.709 174.900 -1.334 0.000 1.162 462 G CA 0.390 44.465 45.100 -1.709 0.000 0.777 462 G HN 0.224 nan 8.290 nan 0.000 0.539 463 L N -0.069 120.621 121.223 -0.887 0.000 2.217 463 L HA 0.232 4.578 4.340 0.010 0.000 0.211 463 L C 2.075 178.815 176.870 -0.217 0.000 1.107 463 L CA 0.822 55.444 54.840 -0.364 0.000 0.783 463 L CB 0.065 41.936 42.059 -0.314 0.000 0.919 463 L HN 0.439 nan 8.230 nan 0.000 0.442 464 G N -0.084 108.568 108.800 -0.246 0.000 2.164 464 G HA2 -0.172 3.794 3.960 0.010 0.000 0.154 464 G HA3 -0.172 3.794 3.960 0.010 0.000 0.154 464 G C 0.136 174.969 174.900 -0.112 0.000 1.014 464 G CA -0.650 44.367 45.100 -0.139 0.000 0.683 464 G HN 0.163 nan 8.290 nan 0.000 0.500 465 I N 1.921 122.404 120.570 -0.145 0.000 2.269 465 I HA 0.401 4.577 4.170 0.010 0.000 0.293 465 I C 0.094 176.145 176.117 -0.111 0.000 1.106 465 I CA -0.539 60.696 61.300 -0.109 0.000 1.248 465 I CB 0.936 38.871 38.000 -0.108 0.000 1.444 465 I HN -0.132 nan 8.210 nan 0.000 0.497 466 V N 7.656 127.524 119.914 -0.076 0.000 2.604 466 V HA 0.388 4.514 4.120 0.010 0.000 0.305 466 V C -2.169 173.902 176.094 -0.040 0.000 1.043 466 V CA -1.935 60.332 62.300 -0.056 0.000 0.888 466 V CB 1.972 33.782 31.823 -0.021 0.000 0.995 466 V HN 0.496 nan 8.190 nan 0.000 0.429 467 P HA 0.095 nan 4.420 nan 0.000 0.266 467 P C 0.853 178.142 177.300 -0.018 0.000 1.195 467 P CA 0.154 63.244 63.100 -0.017 0.000 0.768 467 P CB 0.778 32.480 31.700 0.004 0.000 0.838 468 E N 1.696 121.888 120.200 -0.013 0.000 2.097 468 E HA -0.187 4.169 4.350 0.010 0.000 0.196 468 E C 0.295 176.879 176.600 -0.027 0.000 1.000 468 E CA 1.317 57.706 56.400 -0.018 0.000 0.804 468 E CB 0.221 29.915 29.700 -0.011 0.000 0.740 468 E HN 0.350 nan 8.360 nan 0.000 0.454 469 R N -0.620 119.865 120.500 -0.025 0.000 2.836 469 R HA 0.339 4.685 4.340 0.010 0.000 0.269 469 R C -2.620 173.655 176.300 -0.043 0.000 1.010 469 R CA -1.996 54.080 56.100 -0.040 0.000 0.930 469 R CB 1.695 31.973 30.300 -0.037 0.000 1.218 469 R HN -0.079 nan 8.270 nan 0.000 0.473 470 P HA 0.022 nan 4.420 nan 0.000 0.271 470 P C -0.905 176.345 177.300 -0.083 0.000 1.233 470 P CA -0.320 62.731 63.100 -0.082 0.000 0.789 470 P CB 0.489 32.124 31.700 -0.108 0.000 0.951 471 R N 2.254 122.683 120.500 -0.118 0.000 2.458 471 R HA 0.033 4.380 4.340 0.010 0.000 0.303 471 R C -1.450 174.761 176.300 -0.148 0.000 1.013 471 R CA -0.939 55.086 56.100 -0.124 0.000 1.026 471 R CB -0.188 30.028 30.300 -0.140 0.000 0.948 471 R HN 0.376 nan 8.270 nan 0.000 0.417 472 P HA -0.177 nan 4.420 nan 0.000 0.218 472 P C 0.719 178.030 177.300 0.019 0.000 1.148 472 P CA 1.367 64.450 63.100 -0.029 0.000 0.822 472 P CB 0.165 31.866 31.700 0.003 0.000 0.784 473 A N -0.317 122.479 122.820 -0.039 0.000 1.958 473 A HA -0.214 4.112 4.320 0.010 0.000 0.221 473 A C 2.155 179.672 177.584 -0.112 0.000 1.178 473 A CA 1.576 53.590 52.037 -0.037 0.000 0.642 473 A CB -1.698 17.280 19.000 -0.037 0.000 0.816 473 A HN 0.163 nan 8.150 nan 0.000 0.453 474 L N -0.734 120.287 121.223 -0.338 0.000 2.131 474 L HA -0.157 4.189 4.340 0.010 0.000 0.210 474 L C 2.350 179.154 176.870 -0.110 0.000 1.092 474 L CA 0.794 55.390 54.840 -0.407 0.000 0.759 474 L CB -0.564 41.117 42.059 -0.631 0.000 0.903 474 L HN 0.388 nan 8.230 nan 0.000 0.435 475 L N -0.828 120.346 121.223 -0.083 0.000 2.265 475 L HA -0.194 4.152 4.340 0.010 0.000 0.215 475 L C 2.088 178.878 176.870 -0.134 0.000 1.117 475 L CA 0.909 55.686 54.840 -0.105 0.000 0.782 475 L CB -0.720 41.238 42.059 -0.169 0.000 0.914 475 L HN 0.438 nan 8.230 nan 0.000 0.441 476 H N -1.017 118.033 119.070 -0.034 0.000 2.533 476 H HA 0.253 4.815 4.556 0.009 0.000 0.271 476 H C 0.444 175.787 175.328 0.024 0.000 1.000 476 H CA 0.195 56.239 56.048 -0.005 0.000 1.149 476 H CB 0.279 30.037 29.762 -0.008 0.000 1.375 476 H HN 0.326 nan 8.280 nan 0.000 0.582 477 M N 0.215 119.897 119.600 0.137 0.000 2.716 477 M HA 0.143 4.629 4.480 0.010 0.000 0.307 477 M C -0.434 175.959 176.300 0.156 0.000 1.223 477 M CA -1.060 54.341 55.300 0.168 0.000 0.871 477 M CB 2.256 34.998 32.600 0.236 0.000 1.739 477 M HN -0.165 nan 8.290 nan 0.000 0.475 478 D N 2.841 123.319 120.400 0.131 0.000 2.339 478 D HA 0.155 4.801 4.640 0.010 0.000 0.256 478 D C -1.617 174.704 176.300 0.035 0.000 1.214 478 D CA -1.576 52.465 54.000 0.067 0.000 0.877 478 D CB 0.956 41.777 40.800 0.036 0.000 1.111 478 D HN 0.250 nan 8.370 nan 0.000 0.478 479 P HA 0.031 nan 4.420 nan 0.000 0.241 479 P C 0.928 178.120 177.300 -0.180 0.000 1.191 479 P CA 0.193 63.253 63.100 -0.068 0.000 0.771 479 P CB 0.286 32.012 31.700 0.043 0.000 0.929 480 A N 1.675 124.425 122.820 -0.117 0.000 1.883 480 A HA -0.100 4.226 4.320 0.010 0.000 0.217 480 A C 0.003 177.493 177.584 -0.156 0.000 1.186 480 A CA 1.741 53.716 52.037 -0.102 0.000 0.624 480 A CB -2.095 16.869 19.000 -0.059 0.000 0.822 480 A HN 0.212 nan 8.150 nan 0.000 0.444 481 P HA -0.094 nan 4.420 nan 0.000 0.217 481 P C 1.733 178.819 177.300 -0.356 0.000 1.150 481 P CA 1.859 64.820 63.100 -0.231 0.000 0.832 481 P CB -0.121 31.456 31.700 -0.206 0.000 0.787 482 A N -0.442 122.007 122.820 -0.619 0.000 1.877 482 A HA -0.163 4.163 4.320 0.010 0.000 0.216 482 A C 2.219 179.619 177.584 -0.307 0.000 1.186 482 A CA 1.437 53.014 52.037 -0.766 0.000 0.620 482 A CB -1.680 16.461 19.000 -1.432 0.000 0.822 482 A HN 0.099 nan 8.150 nan 0.000 0.443 483 L N -0.720 120.438 121.223 -0.107 0.000 2.079 483 L HA -0.239 4.107 4.340 0.010 0.000 0.210 483 L C 3.074 179.973 176.870 0.049 0.000 1.081 483 L CA 1.112 56.007 54.840 0.092 0.000 0.752 483 L CB -0.540 41.540 42.059 0.035 0.000 0.896 483 L HN 0.461 nan 8.230 nan 0.000 0.433 484 A N -0.288 122.501 122.820 -0.051 0.000 1.898 484 A HA -0.234 4.092 4.320 0.010 0.000 0.216 484 A C 2.196 179.749 177.584 -0.052 0.000 1.181 484 A CA 1.741 53.752 52.037 -0.043 0.000 0.620 484 A CB -0.424 18.536 19.000 -0.065 0.000 0.819 484 A HN 0.350 nan 8.150 nan 0.000 0.442 485 E N -0.391 119.726 120.200 -0.139 0.000 2.077 485 E HA -0.146 4.210 4.350 0.010 0.000 0.193 485 E C 1.557 178.074 176.600 -0.138 0.000 0.989 485 E CA 1.414 57.705 56.400 -0.183 0.000 0.800 485 E CB -0.510 28.997 29.700 -0.320 0.000 0.746 485 E HN 0.647 nan 8.360 nan 0.000 0.452 486 F N 0.689 120.618 119.950 -0.035 0.000 2.126 486 F HA -0.175 4.358 4.527 0.009 0.000 0.299 486 F C 2.434 178.231 175.800 -0.005 0.000 1.096 486 F CA 1.087 59.085 58.000 -0.004 0.000 1.255 486 F CB 0.007 39.020 39.000 0.021 0.000 0.997 486 F HN 0.059 nan 8.300 nan 0.000 0.479 487 E N 0.191 120.490 120.200 0.166 0.000 2.072 487 E HA -0.158 4.198 4.350 0.010 0.000 0.191 487 E C 2.292 178.926 176.600 0.057 0.000 0.985 487 E CA 0.799 57.253 56.400 0.089 0.000 0.801 487 E CB -0.392 29.341 29.700 0.055 0.000 0.750 487 E HN 0.390 nan 8.360 nan 0.000 0.452 488 R N 0.285 120.806 120.500 0.035 0.000 2.096 488 R HA -0.119 4.227 4.340 0.010 0.000 0.240 488 R C 2.638 178.962 176.300 0.040 0.000 1.139 488 R CA 1.093 57.208 56.100 0.025 0.000 0.952 488 R CB -0.461 29.841 30.300 0.005 0.000 0.854 488 R HN 0.161 nan 8.270 nan 0.000 0.436 489 L N -0.193 121.061 121.223 0.051 0.000 2.042 489 L HA -0.210 4.136 4.340 0.010 0.000 0.210 489 L C 2.773 179.680 176.870 0.062 0.000 1.076 489 L CA 1.457 56.337 54.840 0.066 0.000 0.749 489 L CB -0.352 41.755 42.059 0.080 0.000 0.893 489 L HN 0.184 nan 8.230 nan 0.000 0.432 490 R N -0.044 120.497 120.500 0.068 0.000 2.092 490 R HA -0.171 4.175 4.340 0.010 0.000 0.231 490 R C 2.466 178.784 176.300 0.029 0.000 1.119 490 R CA 1.274 57.402 56.100 0.046 0.000 0.970 490 R CB -0.089 30.240 30.300 0.049 0.000 0.864 490 R HN 0.172 nan 8.270 nan 0.000 0.440 491 R N 0.552 121.070 120.500 0.030 0.000 2.070 491 R HA -0.137 4.209 4.340 0.010 0.000 0.233 491 R C 1.939 178.247 176.300 0.014 0.000 1.137 491 R CA 2.116 58.228 56.100 0.020 0.000 0.945 491 R CB -0.087 30.226 30.300 0.020 0.000 0.845 491 R HN 0.310 nan 8.270 nan 0.000 0.430 492 E N -0.977 119.236 120.200 0.021 0.000 2.118 492 E HA -0.148 4.208 4.350 0.010 0.000 0.195 492 E C 1.843 178.438 176.600 -0.008 0.000 0.992 492 E CA 1.129 57.539 56.400 0.017 0.000 0.804 492 E CB -0.205 29.520 29.700 0.042 0.000 0.741 492 E HN 0.579 nan 8.360 nan 0.000 0.458 493 G N 1.621 110.417 108.800 -0.007 0.000 2.480 493 G HA2 -0.313 3.653 3.960 0.010 0.000 0.216 493 G HA3 -0.313 3.653 3.960 0.010 0.000 0.216 493 G C 1.111 175.987 174.900 -0.041 0.000 1.200 493 G CA 1.160 46.240 45.100 -0.035 0.000 0.782 493 G HN 0.135 nan 8.290 nan 0.000 0.554 494 D N 0.784 121.173 120.400 -0.017 0.000 2.133 494 D HA -0.116 4.530 4.640 0.010 0.000 0.192 494 D C 2.438 178.723 176.300 -0.024 0.000 1.001 494 D CA 1.303 55.293 54.000 -0.015 0.000 0.844 494 D CB -0.307 40.491 40.800 -0.003 0.000 0.944 494 D HN 0.518 nan 8.370 nan 0.000 0.447 495 E N -0.015 120.172 120.200 -0.022 0.000 2.106 495 E HA -0.072 4.284 4.350 0.010 0.000 0.192 495 E C 2.463 179.038 176.600 -0.040 0.000 0.984 495 E CA 0.297 56.683 56.400 -0.022 0.000 0.806 495 E CB -0.064 29.629 29.700 -0.011 0.000 0.750 495 E HN 0.282 nan 8.360 nan 0.000 0.458 496 L N 1.103 122.286 121.223 -0.065 0.000 2.056 496 L HA -0.140 4.206 4.340 0.010 0.000 0.207 496 L C 2.694 179.490 176.870 -0.123 0.000 1.078 496 L CA 0.910 55.684 54.840 -0.110 0.000 0.749 496 L CB -0.504 41.441 42.059 -0.190 0.000 0.901 496 L HN 0.252 nan 8.230 nan 0.000 0.433 497 I N -2.962 117.543 120.570 -0.108 0.000 2.676 497 I HA -0.082 4.094 4.170 0.010 0.000 0.259 497 I C 2.451 178.534 176.117 -0.058 0.000 1.194 497 I CA 1.203 62.447 61.300 -0.093 0.000 1.473 497 I CB -0.441 37.513 38.000 -0.076 0.000 1.096 497 I HN 0.043 nan 8.210 nan 0.000 0.443 498 A N 1.320 124.113 122.820 -0.044 0.000 1.970 498 A HA 0.287 4.613 4.320 0.010 0.000 0.216 498 A C 2.463 180.032 177.584 -0.026 0.000 1.170 498 A CA 1.281 53.302 52.037 -0.027 0.000 0.645 498 A CB -0.609 18.380 19.000 -0.018 0.000 0.816 498 A HN 0.565 nan 8.150 nan 0.000 0.447 499 A N -0.906 121.893 122.820 -0.035 0.000 2.030 499 A HA 0.457 4.783 4.320 0.010 0.000 0.215 499 A C 0.897 178.462 177.584 -0.033 0.000 1.164 499 A CA 0.005 52.026 52.037 -0.027 0.000 0.697 499 A CB -0.194 18.792 19.000 -0.024 0.000 0.827 499 A HN 0.386 nan 8.150 nan 0.000 0.457 500 L N 1.746 122.934 121.223 -0.059 0.000 2.350 500 L HA 0.304 4.650 4.340 0.010 0.000 0.275 500 L C -1.981 174.865 176.870 -0.040 0.000 1.099 500 L CA -2.169 52.628 54.840 -0.072 0.000 0.808 500 L CB 1.030 43.004 42.059 -0.142 0.000 1.149 500 L HN 0.143 nan 8.230 nan 0.000 0.442 501 P HA 0.086 nan 4.420 nan 0.000 0.274 501 P C -0.582 176.733 177.300 0.024 0.000 1.256 501 P CA -0.533 62.587 63.100 0.033 0.000 0.795 501 P CB 0.807 32.565 31.700 0.097 0.000 1.038 502 S N -0.396 115.341 115.700 0.061 0.000 2.596 502 S HA -0.003 4.473 4.470 0.010 0.000 0.260 502 S C 1.585 176.253 174.600 0.114 0.000 1.336 502 S CA -0.207 58.036 58.200 0.072 0.000 0.993 502 S CB -0.347 62.912 63.200 0.097 0.000 0.923 502 S HN 0.727 nan 8.310 nan 0.000 0.567 503 C N 1.336 120.707 119.300 0.119 0.000 2.413 503 C HA -0.123 4.343 4.460 0.010 0.000 0.277 503 C C 2.336 177.489 174.990 0.272 0.000 1.228 503 C CA 1.474 60.606 59.018 0.189 0.000 1.731 503 C CB -1.884 25.960 27.740 0.174 0.000 2.042 503 C HN 0.956 nan 8.230 nan 0.000 0.468 504 Y N 1.428 121.813 120.300 0.142 0.000 2.165 504 Y HA -0.153 4.403 4.550 0.010 0.000 0.286 504 Y C 2.404 178.409 175.900 0.175 0.000 1.155 504 Y CA 2.453 60.647 58.100 0.156 0.000 1.164 504 Y CB -0.532 37.955 38.460 0.045 0.000 0.978 504 Y HN 0.484 nan 8.280 nan 0.000 0.513 505 E N -1.090 119.248 120.200 0.229 0.000 2.049 505 E HA -0.333 4.023 4.350 0.010 0.000 0.198 505 E C 1.980 178.615 176.600 0.057 0.000 1.007 505 E CA 1.861 58.344 56.400 0.139 0.000 0.809 505 E CB -0.563 29.222 29.700 0.142 0.000 0.749 505 E HN 0.636 nan 8.360 nan 0.000 0.450 506 Y N 0.991 121.301 120.300 0.017 0.000 2.181 506 Y HA -0.196 4.361 4.550 0.010 0.000 0.288 506 Y C 1.948 177.836 175.900 -0.019 0.000 1.146 506 Y CA 1.365 59.470 58.100 0.007 0.000 1.164 506 Y CB -0.100 38.372 38.460 0.019 0.000 0.982 506 Y HN -0.020 nan 8.280 nan 0.000 0.515 507 L N -0.546 120.691 121.223 0.023 0.000 2.046 507 L HA -0.224 4.122 4.340 0.010 0.000 0.208 507 L C 2.770 179.420 176.870 -0.366 0.000 1.077 507 L CA 1.155 55.897 54.840 -0.163 0.000 0.747 507 L CB -0.953 41.086 42.059 -0.035 0.000 0.896 507 L HN 0.317 nan 8.230 nan 0.000 0.432 508 A N -0.060 122.572 122.820 -0.315 0.000 1.940 508 A HA -0.234 4.092 4.320 0.010 0.000 0.219 508 A C 2.466 179.920 177.584 -0.218 0.000 1.176 508 A CA 2.000 53.894 52.037 -0.239 0.000 0.631 508 A CB -0.687 18.169 19.000 -0.240 0.000 0.814 508 A HN 0.527 nan 8.150 nan 0.000 0.446 509 S N -0.177 115.362 115.700 -0.269 0.000 2.515 509 S HA 0.024 4.500 4.470 0.010 0.000 0.231 509 S C 1.397 175.806 174.600 -0.319 0.000 0.987 509 S CA 0.941 58.982 58.200 -0.264 0.000 0.936 509 S CB -0.649 62.388 63.200 -0.271 0.000 0.766 509 S HN 0.910 nan 8.310 nan 0.000 0.528 510 I N -2.978 117.356 120.570 -0.395 0.000 4.154 510 I HA 0.323 4.499 4.170 0.010 0.000 0.334 510 I C 0.359 176.296 176.117 -0.300 0.000 1.371 510 I CA -0.752 60.340 61.300 -0.345 0.000 1.110 510 I CB -0.021 37.742 38.000 -0.395 0.000 1.085 510 I HN 0.001 nan 8.210 nan 0.000 0.398 511 Q N 0.000 119.606 119.800 -0.324 0.000 2.315 511 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 511 Q CA 0.000 55.617 55.803 -0.310 0.000 1.022 511 Q CB 0.000 28.558 28.738 -0.300 0.000 1.108 511 Q HN 0.000 nan 8.270 nan 0.000 0.481