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 3gqy_1_B DATA FIRST_RESID 14 DATA SEQUENCE QTQQLHAAMA DTFLEHMCRL DIDSPPITAR NTGIICTIGP ASRSVETLKE DATA SEQUENCE MIKSGMNVAR LNFSHGTHEY HAETIKNVRT ATESFASDPI LYRPVAVALD DATA SEQUENCE TKGPEIRTGL IKXXXXXEVE XXXXATLKIT LDNAYMEKCD ENILWLDYKN DATA SEQUENCE ICKVVEVGSK IYVDDGLISL QVXXXXXDFL VTEVENGGSL GSKKGVNLPG DATA SEQUENCE AAVDLPAVSE KDIQDLKFGV EQDVDMVFAS FIRKASDVHE VRKVLGEKGK DATA SEQUENCE NIKIISKIEN HEGVRRFDEI LEASDGIMVA RGDLGIEIPA EKVFLAQKMM DATA SEQUENCE IGRCNRAGKP VICATQMLES MIKKPRPTRA EGSDVANAVL DGADCIMLSG DATA SEQUENCE ETAKGDYPLE AVRMQHLIAR EAEAAIYHLQ LFEELRRLAP ITSDPTEATA DATA SEQUENCE VGAVEASFKC CSGAIIVLTK SGRSAHQVAR YRPRAPIIAV TRNPQTARQA DATA SEQUENCE HLYRGIFPVL CKDPVQEAWA EDVDLRVNFA MNVGKARGFF KKGDVVIVLT DATA SEQUENCE GWRPGSGFTN TMRVVPVP 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 14 Q HA 0.000 nan 4.340 nan 0.000 0.214 14 Q C 0.000 176.011 176.000 0.018 0.000 1.003 14 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 14 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 15 T N -3.319 111.253 114.554 0.030 0.000 2.916 15 T HA 0.538 4.883 4.350 -0.008 0.000 0.292 15 T C 0.435 175.162 174.700 0.045 0.000 1.064 15 T CA 0.328 62.446 62.100 0.031 0.000 1.011 15 T CB 1.831 70.715 68.868 0.025 0.000 1.152 15 T HN 0.856 nan 8.240 nan 0.000 0.510 16 Q N 0.672 120.498 119.800 0.043 0.000 2.494 16 Q HA -0.239 4.096 4.340 -0.008 0.000 0.266 16 Q C -0.286 175.765 176.000 0.085 0.000 1.053 16 Q CA 0.915 56.752 55.803 0.057 0.000 1.029 16 Q CB -1.140 27.630 28.738 0.053 0.000 1.423 16 Q HN 0.830 nan 8.270 nan 0.000 0.516 17 Q N -2.293 117.550 119.800 0.072 0.000 2.457 17 Q HA -0.250 4.085 4.340 -0.008 0.000 0.283 17 Q C 0.577 176.649 176.000 0.121 0.000 1.234 17 Q CA 1.500 57.350 55.803 0.078 0.000 0.877 17 Q CB -1.906 26.872 28.738 0.068 0.000 1.250 17 Q HN 0.702 nan 8.270 nan 0.000 0.481 18 L N -1.093 120.202 121.223 0.120 0.000 2.201 18 L HA -0.149 4.186 4.340 -0.008 0.000 0.212 18 L C 2.463 179.427 176.870 0.156 0.000 1.105 18 L CA 1.396 56.316 54.840 0.133 0.000 0.775 18 L CB -0.387 41.735 42.059 0.105 0.000 0.913 18 L HN 0.503 nan 8.230 nan 0.000 0.440 19 H N 0.049 119.147 119.070 0.047 0.000 2.326 19 H HA -0.151 4.400 4.556 -0.008 0.000 0.301 19 H C 2.146 177.502 175.328 0.046 0.000 1.081 19 H CA 1.340 57.409 56.048 0.034 0.000 1.334 19 H CB 0.423 30.188 29.762 0.005 0.000 1.385 19 H HN 0.344 nan 8.280 nan 0.000 0.504 20 A N 1.111 123.912 122.820 -0.032 0.000 1.972 20 A HA -0.071 4.244 4.320 -0.008 0.000 0.219 20 A C 2.616 180.335 177.584 0.225 0.000 1.169 20 A CA 1.352 53.334 52.037 -0.093 0.000 0.635 20 A CB -0.872 17.946 19.000 -0.304 0.000 0.810 20 A HN 0.582 nan 8.150 nan 0.000 0.446 21 A N -1.068 121.901 122.820 0.248 0.000 1.978 21 A HA 0.052 4.367 4.320 -0.008 0.000 0.220 21 A C 2.343 180.066 177.584 0.231 0.000 1.170 21 A CA 2.776 54.998 52.037 0.309 0.000 0.636 21 A CB -0.706 18.433 19.000 0.233 0.000 0.810 21 A HN 1.195 nan 8.150 nan 0.000 0.448 22 M N -1.056 118.621 119.600 0.129 0.000 2.561 22 M HA 0.682 5.157 4.480 -0.008 0.000 0.238 22 M C 1.071 177.415 176.300 0.073 0.000 1.131 22 M CA 0.729 56.077 55.300 0.081 0.000 1.046 22 M CB -2.052 30.578 32.600 0.049 0.000 1.532 22 M HN 0.824 nan 8.290 nan 0.000 0.497 23 A N 0.690 123.576 122.820 0.110 0.000 2.425 23 A HA 0.429 4.744 4.320 -0.008 0.000 0.249 23 A C 0.561 178.252 177.584 0.179 0.000 1.084 23 A CA -0.097 51.978 52.037 0.065 0.000 0.781 23 A CB 0.049 19.030 19.000 -0.031 0.000 1.019 23 A HN 0.567 nan 8.150 nan 0.000 0.490 24 D N 0.216 120.678 120.400 0.104 0.000 2.323 24 D HA 0.025 4.660 4.640 -0.008 0.000 0.209 24 D C 0.851 177.253 176.300 0.170 0.000 0.973 24 D CA 1.739 55.815 54.000 0.127 0.000 0.874 24 D CB 0.088 40.927 40.800 0.065 0.000 0.930 24 D HN 0.730 nan 8.370 nan 0.000 0.521 25 T N -3.531 111.092 114.554 0.115 0.000 2.906 25 T HA 0.300 4.645 4.350 -0.008 0.000 0.295 25 T C 0.622 175.262 174.700 -0.099 0.000 1.075 25 T CA -0.904 61.250 62.100 0.090 0.000 1.005 25 T CB 1.417 70.310 68.868 0.042 0.000 1.136 25 T HN -0.134 nan 8.240 nan 0.000 0.498 26 F N 0.928 120.756 119.950 -0.203 0.000 2.186 26 F HA 0.042 4.562 4.527 -0.011 0.000 0.299 26 F C 1.848 177.517 175.800 -0.218 0.000 1.090 26 F CA 0.979 58.733 58.000 -0.411 0.000 1.307 26 F CB -0.171 38.726 39.000 -0.172 0.000 1.019 26 F HN 0.512 nan 8.300 nan 0.000 0.489 27 L N 1.063 122.226 121.223 -0.100 0.000 1.989 27 L HA -0.212 4.123 4.340 -0.008 0.000 0.211 27 L C 2.292 179.029 176.870 -0.222 0.000 1.071 27 L CA 2.336 57.090 54.840 -0.143 0.000 0.749 27 L CB -1.298 40.746 42.059 -0.025 0.000 0.890 27 L HN 0.242 nan 8.230 nan 0.000 0.431 28 E N -1.349 118.745 120.200 -0.175 0.000 2.153 28 E HA -0.292 4.053 4.350 -0.008 0.000 0.194 28 E C 2.229 178.678 176.600 -0.253 0.000 0.988 28 E CA 1.558 57.855 56.400 -0.171 0.000 0.811 28 E CB -0.312 29.324 29.700 -0.108 0.000 0.746 28 E HN 0.721 nan 8.360 nan 0.000 0.466 29 H N -0.284 118.494 119.070 -0.486 0.000 2.290 29 H HA -0.105 4.444 4.556 -0.010 0.000 0.298 29 H C 1.968 176.994 175.328 -0.502 0.000 1.087 29 H CA 2.564 58.269 56.048 -0.572 0.000 1.291 29 H CB -0.214 28.932 29.762 -1.027 0.000 1.369 29 H HN 0.181 nan 8.280 nan 0.000 0.492 30 M N -0.784 118.409 119.600 -0.679 0.000 2.080 30 M HA -0.243 4.232 4.480 -0.008 0.000 0.260 30 M C 2.568 178.657 176.300 -0.351 0.000 1.068 30 M CA 1.753 56.725 55.300 -0.548 0.000 1.109 30 M CB -0.368 31.952 32.600 -0.467 0.000 1.342 30 M HN 0.433 nan 8.290 nan 0.000 0.405 31 C N -0.203 118.933 119.300 -0.274 0.000 2.410 31 C HA -0.118 4.337 4.460 -0.008 0.000 0.281 31 C C 2.438 177.340 174.990 -0.147 0.000 1.318 31 C CA 0.853 59.768 59.018 -0.171 0.000 1.776 31 C CB -1.317 26.347 27.740 -0.127 0.000 1.942 31 C HN 0.457 nan 8.230 nan 0.000 0.508 32 R N -0.129 120.251 120.500 -0.201 0.000 2.317 32 R HA 0.233 4.568 4.340 -0.008 0.000 0.208 32 R C 0.159 176.380 176.300 -0.131 0.000 0.914 32 R CA -0.128 55.901 56.100 -0.119 0.000 1.060 32 R CB -0.040 30.155 30.300 -0.175 0.000 1.015 32 R HN 0.479 nan 8.270 nan 0.000 0.498 33 L N 2.021 123.107 121.223 -0.227 0.000 2.540 33 L HA -0.015 4.320 4.340 -0.008 0.000 0.276 33 L C -0.072 176.740 176.870 -0.096 0.000 1.212 33 L CA 0.458 55.183 54.840 -0.192 0.000 0.893 33 L CB 0.163 42.088 42.059 -0.223 0.000 1.138 33 L HN -0.039 nan 8.230 nan 0.000 0.491 34 D N 3.518 123.882 120.400 -0.060 0.000 2.473 34 D HA 0.192 4.827 4.640 -0.008 0.000 0.253 34 D C 0.783 177.068 176.300 -0.026 0.000 1.233 34 D CA -0.539 53.442 54.000 -0.032 0.000 0.908 34 D CB 1.370 42.164 40.800 -0.010 0.000 1.170 34 D HN 0.465 nan 8.370 nan 0.000 0.558 35 I N -0.111 120.443 120.570 -0.027 0.000 2.850 35 I HA -0.024 4.141 4.170 -0.008 0.000 0.266 35 I C 0.224 176.332 176.117 -0.015 0.000 1.257 35 I CA 0.952 62.240 61.300 -0.021 0.000 1.465 35 I CB 0.224 38.211 38.000 -0.021 0.000 1.091 35 I HN 0.021 nan 8.210 nan 0.000 0.467 36 D N 1.095 121.487 120.400 -0.015 0.000 2.363 36 D HA 0.083 4.718 4.640 -0.008 0.000 0.214 36 D C 0.597 176.892 176.300 -0.007 0.000 1.093 36 D CA 0.315 54.308 54.000 -0.011 0.000 0.837 36 D CB 0.558 41.349 40.800 -0.015 0.000 0.948 36 D HN 0.261 nan 8.370 nan 0.000 0.507 37 S N 2.667 118.364 115.700 -0.004 0.000 2.464 37 S HA 0.279 4.744 4.470 -0.008 0.000 0.313 37 S C -2.537 172.067 174.600 0.008 0.000 1.078 37 S CA -1.415 56.788 58.200 0.005 0.000 1.096 37 S CB 0.692 63.901 63.200 0.014 0.000 1.032 37 S HN -0.116 nan 8.310 nan 0.000 0.498 38 P HA 0.327 nan 4.420 nan 0.000 0.275 38 P C -2.828 174.480 177.300 0.013 0.000 1.227 38 P CA -1.558 61.547 63.100 0.008 0.000 0.781 38 P CB 0.035 31.740 31.700 0.009 0.000 0.906 39 P HA 0.197 nan 4.420 nan 0.000 0.274 39 P C 0.487 177.794 177.300 0.012 0.000 1.237 39 P CA -0.427 62.680 63.100 0.010 0.000 0.793 39 P CB 0.308 32.005 31.700 -0.004 0.000 0.977 40 I N -1.687 118.889 120.570 0.010 0.000 3.494 40 I HA 0.003 4.168 4.170 -0.008 0.000 0.266 40 I C 0.867 176.997 176.117 0.020 0.000 1.264 40 I CA -0.007 61.298 61.300 0.010 0.000 1.230 40 I CB -0.600 37.390 38.000 -0.015 0.000 1.420 40 I HN 0.200 nan 8.210 nan 0.000 0.675 41 T N 1.866 116.449 114.554 0.049 0.000 2.857 41 T HA 0.068 4.413 4.350 -0.008 0.000 0.266 41 T C 1.068 175.837 174.700 0.116 0.000 1.048 41 T CA 0.990 63.150 62.100 0.101 0.000 1.139 41 T CB -0.345 68.610 68.868 0.145 0.000 0.874 41 T HN 0.761 nan 8.240 nan 0.000 0.455 42 A N 2.214 125.035 122.820 0.001 0.000 2.511 42 A HA 0.411 4.726 4.320 -0.008 0.000 0.242 42 A C 0.599 178.178 177.584 -0.008 0.000 1.069 42 A CA -0.108 51.858 52.037 -0.118 0.000 0.763 42 A CB 0.134 18.806 19.000 -0.547 0.000 1.001 42 A HN 0.251 nan 8.150 nan 0.000 0.498 43 R N 2.618 123.175 120.500 0.094 0.000 2.451 43 R HA 0.210 4.545 4.340 -0.008 0.000 0.307 43 R C -0.718 175.665 176.300 0.140 0.000 0.965 43 R CA -0.602 55.556 56.100 0.098 0.000 0.865 43 R CB 0.782 31.167 30.300 0.143 0.000 1.174 43 R HN 0.857 nan 8.270 nan 0.000 0.455 44 N N 1.155 119.912 118.700 0.094 0.000 2.376 44 N HA -0.018 4.717 4.740 -0.008 0.000 0.177 44 N C -0.225 175.364 175.510 0.131 0.000 1.024 44 N CA 0.787 53.905 53.050 0.114 0.000 0.893 44 N CB 0.338 38.877 38.487 0.086 0.000 0.980 44 N HN 0.448 nan 8.380 nan 0.000 0.439 45 T N 0.807 115.426 114.554 0.107 0.000 2.761 45 T HA 0.382 4.727 4.350 -0.008 0.000 0.296 45 T C 0.729 175.486 174.700 0.095 0.000 0.934 45 T CA -0.589 61.565 62.100 0.089 0.000 1.091 45 T CB 1.227 70.132 68.868 0.062 0.000 0.896 45 T HN 0.104 nan 8.240 nan 0.000 0.515 46 G N 2.771 111.625 108.800 0.090 0.000 2.441 46 G HA2 0.471 4.426 3.960 -0.008 0.000 0.243 46 G HA3 0.471 4.426 3.960 -0.008 0.000 0.243 46 G C -0.368 174.554 174.900 0.036 0.000 1.281 46 G CA -0.489 44.654 45.100 0.071 0.000 0.854 46 G HN 0.762 nan 8.290 nan 0.000 0.560 47 I N 2.198 122.772 120.570 0.006 0.000 2.355 47 I HA 0.287 4.452 4.170 -0.008 0.000 0.288 47 I C -0.198 175.920 176.117 0.002 0.000 0.999 47 I CA -0.440 60.868 61.300 0.013 0.000 1.163 47 I CB 1.646 39.658 38.000 0.021 0.000 1.316 47 I HN 0.224 nan 8.210 nan 0.000 0.454 48 I N 6.025 126.617 120.570 0.036 0.000 2.339 48 I HA 0.319 4.484 4.170 -0.008 0.000 0.290 48 I C -0.616 175.546 176.117 0.074 0.000 0.994 48 I CA -0.360 60.984 61.300 0.074 0.000 1.191 48 I CB 1.202 39.282 38.000 0.132 0.000 1.343 48 I HN 0.516 nan 8.210 nan 0.000 0.458 49 C N 4.122 123.461 119.300 0.065 0.000 2.322 49 C HA 0.411 4.866 4.460 -0.008 0.000 0.324 49 C C 0.676 175.716 174.990 0.082 0.000 1.284 49 C CA -0.615 58.441 59.018 0.064 0.000 1.606 49 C CB 1.001 28.765 27.740 0.041 0.000 2.251 49 C HN 0.667 nan 8.230 nan 0.000 0.502 50 T N 5.086 119.696 114.554 0.094 0.000 2.851 50 T HA 0.316 4.661 4.350 -0.008 0.000 0.298 50 T C 0.263 175.020 174.700 0.095 0.000 0.977 50 T CA -0.007 62.158 62.100 0.108 0.000 1.126 50 T CB 0.107 69.045 68.868 0.118 0.000 0.916 50 T HN 0.362 nan 8.240 nan 0.000 0.529 51 I N 2.775 123.406 120.570 0.101 0.000 2.428 51 I HA 0.714 4.879 4.170 -0.008 0.000 0.296 51 I C 0.905 177.096 176.117 0.123 0.000 0.985 51 I CA -0.213 61.141 61.300 0.089 0.000 1.260 51 I CB 0.939 38.979 38.000 0.067 0.000 1.389 51 I HN 0.838 nan 8.210 nan 0.000 0.484 52 G N 5.731 114.596 108.800 0.109 0.000 2.570 52 G HA2 0.416 4.371 3.960 -0.008 0.000 0.310 52 G HA3 0.416 4.371 3.960 -0.008 0.000 0.310 52 G C -2.652 172.315 174.900 0.110 0.000 1.266 52 G CA -0.318 44.869 45.100 0.146 0.000 0.825 52 G HN 0.250 nan 8.290 nan 0.000 0.483 53 P HA -0.081 nan 4.420 nan 0.000 0.217 53 P C 1.876 179.198 177.300 0.037 0.000 1.151 53 P CA 2.476 65.617 63.100 0.067 0.000 0.849 53 P CB 0.062 31.782 31.700 0.034 0.000 0.787 54 A N -0.674 122.163 122.820 0.029 0.000 2.119 54 A HA -0.005 4.310 4.320 -0.008 0.000 0.216 54 A C 1.761 179.354 177.584 0.016 0.000 1.152 54 A CA 1.631 53.674 52.037 0.011 0.000 0.708 54 A CB -0.704 18.298 19.000 0.004 0.000 0.805 54 A HN 0.343 nan 8.150 nan 0.000 0.460 55 S N -2.321 113.396 115.700 0.029 0.000 3.009 55 S HA 0.254 4.719 4.470 -0.008 0.000 0.254 55 S C 1.029 175.644 174.600 0.025 0.000 1.004 55 S CA 0.025 58.242 58.200 0.028 0.000 1.119 55 S CB -0.096 63.125 63.200 0.036 0.000 1.075 55 S HN 0.517 nan 8.310 nan 0.000 0.618 56 R N 2.481 122.993 120.500 0.020 0.000 2.210 56 R HA 0.162 4.497 4.340 -0.008 0.000 0.203 56 R C 0.806 177.101 176.300 -0.008 0.000 1.010 56 R CA 0.888 56.987 56.100 -0.001 0.000 1.008 56 R CB 0.025 30.321 30.300 -0.006 0.000 0.923 56 R HN 0.522 nan 8.270 nan 0.000 0.469 57 S N -0.711 114.991 115.700 0.003 0.000 2.579 57 S HA 0.030 4.495 4.470 -0.008 0.000 0.275 57 S C 1.440 176.045 174.600 0.008 0.000 1.345 57 S CA -0.681 57.520 58.200 0.003 0.000 1.031 57 S CB 1.714 64.918 63.200 0.005 0.000 0.892 57 S HN -0.034 nan 8.310 nan 0.000 0.529 58 V N 2.578 122.496 119.914 0.006 0.000 2.287 58 V HA -0.145 3.970 4.120 -0.008 0.000 0.248 58 V C 3.284 179.390 176.094 0.019 0.000 1.053 58 V CA 2.696 65.003 62.300 0.011 0.000 1.027 58 V CB -1.960 29.863 31.823 0.001 0.000 0.646 58 V HN 1.044 nan 8.190 nan 0.000 0.447 59 E N -0.519 119.689 120.200 0.013 0.000 2.072 59 E HA -0.263 4.082 4.350 -0.008 0.000 0.191 59 E C 2.148 178.768 176.600 0.033 0.000 0.985 59 E CA 1.974 58.385 56.400 0.018 0.000 0.801 59 E CB -1.198 28.508 29.700 0.010 0.000 0.750 59 E HN 0.677 nan 8.360 nan 0.000 0.452 60 T N 0.707 115.278 114.554 0.028 0.000 2.857 60 T HA 0.041 4.386 4.350 -0.008 0.000 0.266 60 T C 2.138 176.863 174.700 0.043 0.000 1.048 60 T CA 1.020 63.139 62.100 0.032 0.000 1.139 60 T CB -0.231 68.650 68.868 0.022 0.000 0.874 60 T HN 0.316 nan 8.240 nan 0.000 0.455 61 L N 0.546 121.795 121.223 0.044 0.000 2.083 61 L HA -0.127 4.208 4.340 -0.008 0.000 0.209 61 L C 2.646 179.572 176.870 0.095 0.000 1.083 61 L CA 1.396 56.269 54.840 0.055 0.000 0.752 61 L CB -0.423 41.665 42.059 0.049 0.000 0.899 61 L HN 0.225 nan 8.230 nan 0.000 0.433 62 K N -0.409 120.068 120.400 0.128 0.000 2.032 62 K HA -0.185 4.130 4.320 -0.008 0.000 0.209 62 K C 2.065 178.786 176.600 0.201 0.000 1.048 62 K CA 1.243 57.679 56.287 0.250 0.000 0.927 62 K CB -0.079 32.535 32.500 0.190 0.000 0.712 62 K HN 0.224 nan 8.250 nan 0.000 0.441 63 E N 0.375 120.643 120.200 0.114 0.000 2.106 63 E HA -0.113 4.232 4.350 -0.008 0.000 0.192 63 E C 2.003 178.620 176.600 0.029 0.000 0.984 63 E CA 0.903 57.345 56.400 0.070 0.000 0.806 63 E CB -0.055 29.677 29.700 0.054 0.000 0.750 63 E HN 0.307 nan 8.360 nan 0.000 0.458 64 M N 0.147 119.764 119.600 0.028 0.000 2.108 64 M HA -0.122 4.353 4.480 -0.008 0.000 0.261 64 M C 2.454 178.730 176.300 -0.039 0.000 1.066 64 M CA 1.167 56.468 55.300 0.003 0.000 1.107 64 M CB -0.765 31.843 32.600 0.013 0.000 1.356 64 M HN 0.091 nan 8.290 nan 0.000 0.406 65 I N -0.027 120.514 120.570 -0.047 0.000 2.202 65 I HA -0.301 3.864 4.170 -0.008 0.000 0.242 65 I C 2.280 178.267 176.117 -0.217 0.000 1.091 65 I CA 1.306 62.517 61.300 -0.147 0.000 1.368 65 I CB -0.388 37.505 38.000 -0.179 0.000 1.058 65 I HN 0.290 nan 8.210 nan 0.000 0.410 66 K N 0.356 120.649 120.400 -0.177 0.000 2.147 66 K HA -0.082 4.233 4.320 -0.008 0.000 0.205 66 K C 2.129 178.645 176.600 -0.140 0.000 1.049 66 K CA 1.283 57.469 56.287 -0.168 0.000 0.936 66 K CB -0.098 32.367 32.500 -0.060 0.000 0.722 66 K HN 0.139 nan 8.250 nan 0.000 0.446 67 S N -0.842 114.795 115.700 -0.104 0.000 2.489 67 S HA 0.034 4.499 4.470 -0.008 0.000 0.228 67 S C 1.199 175.703 174.600 -0.160 0.000 0.995 67 S CA 0.922 59.061 58.200 -0.102 0.000 0.934 67 S CB 0.535 63.714 63.200 -0.035 0.000 0.771 67 S HN 0.618 nan 8.310 nan 0.000 0.522 68 G N 0.989 109.692 108.800 -0.160 0.000 2.234 68 G HA2 -0.170 3.785 3.960 -0.008 0.000 0.153 68 G HA3 -0.170 3.785 3.960 -0.008 0.000 0.153 68 G C 0.056 174.891 174.900 -0.107 0.000 1.013 68 G CA -0.225 44.781 45.100 -0.157 0.000 0.712 68 G HN 0.394 nan 8.290 nan 0.000 0.491 69 M N 1.221 120.759 119.600 -0.103 0.000 2.269 69 M HA 0.307 4.782 4.480 -0.008 0.000 0.350 69 M C 0.991 177.176 176.300 -0.192 0.000 1.429 69 M CA 0.971 56.210 55.300 -0.101 0.000 1.063 69 M CB 0.089 32.650 32.600 -0.064 0.000 1.841 69 M HN 0.240 nan 8.290 nan 0.000 0.455 70 N N 2.748 121.298 118.700 -0.249 0.000 2.407 70 N HA 0.168 4.903 4.740 -0.008 0.000 0.182 70 N C -1.011 174.297 175.510 -0.337 0.000 1.079 70 N CA -0.123 52.605 53.050 -0.536 0.000 0.882 70 N CB 0.870 38.866 38.487 -0.818 0.000 1.106 70 N HN 0.410 nan 8.380 nan 0.000 0.461 71 V N 0.897 120.732 119.914 -0.131 0.000 2.577 71 V HA 0.653 4.768 4.120 -0.008 0.000 0.303 71 V C -0.811 175.287 176.094 0.006 0.000 1.042 71 V CA -1.303 60.984 62.300 -0.021 0.000 0.872 71 V CB 1.512 33.376 31.823 0.069 0.000 0.998 71 V HN 0.113 nan 8.190 nan 0.000 0.423 72 A N 4.949 127.771 122.820 0.003 0.000 2.302 72 A HA 0.652 4.967 4.320 -0.008 0.000 0.295 72 A C 0.171 177.763 177.584 0.014 0.000 1.235 72 A CA -0.354 51.693 52.037 0.018 0.000 0.876 72 A CB 0.167 19.176 19.000 0.016 0.000 1.133 72 A HN 0.861 nan 8.150 nan 0.000 0.533 73 R N 3.526 124.055 120.500 0.049 0.000 2.229 73 R HA 0.535 4.870 4.340 -0.008 0.000 0.328 73 R C -1.427 174.922 176.300 0.081 0.000 1.009 73 R CA -0.461 55.667 56.100 0.045 0.000 0.864 73 R CB 0.414 30.807 30.300 0.156 0.000 1.085 73 R HN 0.702 nan 8.270 nan 0.000 0.453 74 L N 4.304 125.573 121.223 0.075 0.000 2.265 74 L HA 0.300 4.635 4.340 -0.008 0.000 0.289 74 L C 0.045 177.034 176.870 0.198 0.000 1.033 74 L CA -0.836 54.095 54.840 0.151 0.000 0.814 74 L CB 1.152 43.345 42.059 0.222 0.000 1.203 74 L HN 0.551 nan 8.230 nan 0.000 0.423 75 N N 2.686 121.505 118.700 0.199 0.000 2.415 75 N HA 0.123 4.858 4.740 -0.008 0.000 0.246 75 N C 0.143 175.772 175.510 0.200 0.000 1.078 75 N CA -0.123 53.058 53.050 0.219 0.000 0.942 75 N CB 0.504 39.115 38.487 0.206 0.000 1.140 75 N HN 0.347 nan 8.380 nan 0.000 0.501 76 F N 1.357 121.275 119.950 -0.053 0.000 2.804 76 F HA 0.115 4.637 4.527 -0.009 0.000 0.303 76 F C 2.106 177.916 175.800 0.018 0.000 1.154 76 F CA 0.041 58.018 58.000 -0.039 0.000 1.401 76 F CB -0.070 38.865 39.000 -0.108 0.000 1.106 76 F HN 0.449 nan 8.300 nan 0.000 0.568 77 S N -1.372 114.386 115.700 0.097 0.000 2.419 77 S HA -0.110 4.355 4.470 -0.008 0.000 0.235 77 S C 0.578 174.904 174.600 -0.456 0.000 1.019 77 S CA 1.089 59.197 58.200 -0.154 0.000 0.982 77 S CB -0.289 62.812 63.200 -0.165 0.000 0.789 77 S HN 0.350 nan 8.310 nan 0.000 0.490 78 H N -1.296 117.817 119.070 0.071 0.000 2.949 78 H HA 0.537 5.087 4.556 -0.009 0.000 0.356 78 H C 0.345 175.646 175.328 -0.046 0.000 1.212 78 H CA -0.128 55.912 56.048 -0.013 0.000 1.136 78 H CB 1.267 30.990 29.762 -0.064 0.000 1.869 78 H HN 0.330 nan 8.280 nan 0.000 0.556 79 G N 1.045 109.784 108.800 -0.103 0.000 2.777 79 G HA2 -0.150 3.805 3.960 -0.008 0.000 0.686 79 G HA3 -0.150 3.805 3.960 -0.008 0.000 0.686 79 G C 0.082 174.821 174.900 -0.268 0.000 1.177 79 G CA -0.275 44.559 45.100 -0.445 0.000 0.775 79 G HN 0.831 nan 8.290 nan 0.000 0.613 80 T N -1.008 113.400 114.554 -0.243 0.000 2.816 80 T HA 0.476 4.821 4.350 -0.008 0.000 0.282 80 T C 1.380 176.056 174.700 -0.040 0.000 0.993 80 T CA 0.577 62.613 62.100 -0.106 0.000 0.994 80 T CB 1.079 69.903 68.868 -0.074 0.000 1.025 80 T HN 0.676 nan 8.240 nan 0.000 0.529 81 H N 0.128 119.068 119.070 -0.218 0.000 2.387 81 H HA -0.081 4.470 4.556 -0.008 0.000 0.299 81 H C 2.086 177.332 175.328 -0.137 0.000 1.090 81 H CA 1.389 57.155 56.048 -0.470 0.000 1.332 81 H CB 0.250 29.684 29.762 -0.547 0.000 1.386 81 H HN 0.679 nan 8.280 nan 0.000 0.516 82 E N 0.467 120.729 120.200 0.103 0.000 2.051 82 E HA -0.199 4.146 4.350 -0.008 0.000 0.192 82 E C 1.882 178.537 176.600 0.092 0.000 0.991 82 E CA 1.027 57.497 56.400 0.117 0.000 0.799 82 E CB -0.457 29.290 29.700 0.077 0.000 0.748 82 E HN 0.506 nan 8.360 nan 0.000 0.449 83 Y N 1.016 121.251 120.300 -0.109 0.000 2.070 83 Y HA -0.284 4.261 4.550 -0.009 0.000 0.280 83 Y C 2.280 178.082 175.900 -0.164 0.000 1.148 83 Y CA 2.065 60.048 58.100 -0.196 0.000 1.125 83 Y CB -0.292 37.946 38.460 -0.370 0.000 0.975 83 Y HN 0.180 nan 8.280 nan 0.000 0.492 84 H N -0.288 118.726 119.070 -0.093 0.000 2.423 84 H HA -0.034 4.517 4.556 -0.008 0.000 0.297 84 H C 2.361 177.755 175.328 0.110 0.000 1.075 84 H CA 1.096 57.067 56.048 -0.127 0.000 1.342 84 H CB -0.800 28.833 29.762 -0.216 0.000 1.395 84 H HN 0.533 nan 8.280 nan 0.000 0.530 85 A N 1.074 124.134 122.820 0.400 0.000 1.908 85 A HA -0.229 4.086 4.320 -0.008 0.000 0.218 85 A C 2.385 180.041 177.584 0.120 0.000 1.181 85 A CA 1.930 54.179 52.037 0.354 0.000 0.627 85 A CB -0.447 18.784 19.000 0.385 0.000 0.818 85 A HN 0.518 nan 8.150 nan 0.000 0.445 86 E N -0.927 119.290 120.200 0.028 0.000 2.107 86 E HA -0.133 4.212 4.350 -0.008 0.000 0.191 86 E C 1.963 178.514 176.600 -0.081 0.000 0.982 86 E CA 1.460 57.838 56.400 -0.037 0.000 0.809 86 E CB -0.131 29.526 29.700 -0.071 0.000 0.756 86 E HN 0.569 nan 8.360 nan 0.000 0.459 87 T N 1.415 115.869 114.554 -0.165 0.000 2.684 87 T HA -0.170 4.175 4.350 -0.008 0.000 0.267 87 T C 1.899 176.583 174.700 -0.026 0.000 1.036 87 T CA 1.517 63.534 62.100 -0.138 0.000 1.148 87 T CB -0.234 68.527 68.868 -0.179 0.000 0.863 87 T HN 0.189 nan 8.240 nan 0.000 0.436 88 I N 0.892 121.477 120.570 0.025 0.000 2.208 88 I HA -0.199 3.966 4.170 -0.008 0.000 0.245 88 I C 2.651 178.780 176.117 0.020 0.000 1.097 88 I CA 1.349 62.671 61.300 0.038 0.000 1.363 88 I CB -0.348 37.686 38.000 0.056 0.000 1.051 88 I HN 0.207 nan 8.210 nan 0.000 0.413 89 K N 1.039 121.448 120.400 0.016 0.000 2.063 89 K HA -0.232 4.083 4.320 -0.008 0.000 0.208 89 K C 1.900 178.506 176.600 0.009 0.000 1.048 89 K CA 1.918 58.212 56.287 0.011 0.000 0.928 89 K CB -0.049 32.457 32.500 0.010 0.000 0.713 89 K HN 0.251 nan 8.250 nan 0.000 0.442 90 N N 0.504 119.204 118.700 -0.000 0.000 2.142 90 N HA -0.127 4.608 4.740 -0.008 0.000 0.186 90 N C 1.810 177.331 175.510 0.019 0.000 1.023 90 N CA 1.152 54.203 53.050 0.002 0.000 0.852 90 N CB -0.458 38.021 38.487 -0.013 0.000 0.998 90 N HN -0.012 nan 8.380 nan 0.000 0.424 91 V N 1.407 121.333 119.914 0.021 0.000 2.282 91 V HA -0.254 3.861 4.120 -0.008 0.000 0.249 91 V C 2.312 178.439 176.094 0.054 0.000 1.057 91 V CA 1.695 64.016 62.300 0.036 0.000 1.032 91 V CB -0.378 31.463 31.823 0.030 0.000 0.645 91 V HN 0.290 nan 8.190 nan 0.000 0.447 92 R N -0.670 119.859 120.500 0.047 0.000 2.075 92 R HA -0.106 4.229 4.340 -0.008 0.000 0.232 92 R C 2.443 178.783 176.300 0.067 0.000 1.126 92 R CA 1.788 57.925 56.100 0.061 0.000 0.963 92 R CB -0.654 29.671 30.300 0.042 0.000 0.858 92 R HN 0.515 nan 8.270 nan 0.000 0.435 93 T N 0.948 115.527 114.554 0.043 0.000 2.684 93 T HA -0.188 4.157 4.350 -0.008 0.000 0.267 93 T C 1.945 176.667 174.700 0.037 0.000 1.036 93 T CA 1.568 63.685 62.100 0.029 0.000 1.148 93 T CB -0.320 68.554 68.868 0.010 0.000 0.863 93 T HN 0.384 nan 8.240 nan 0.000 0.436 94 A N 1.349 124.203 122.820 0.056 0.000 1.883 94 A HA -0.154 4.161 4.320 -0.008 0.000 0.217 94 A C 2.587 180.295 177.584 0.207 0.000 1.186 94 A CA 2.269 54.363 52.037 0.095 0.000 0.624 94 A CB -1.362 17.706 19.000 0.113 0.000 0.822 94 A HN 0.491 nan 8.150 nan 0.000 0.444 95 T N 0.094 114.773 114.554 0.209 0.000 2.708 95 T HA -0.107 4.238 4.350 -0.008 0.000 0.266 95 T C 1.668 176.616 174.700 0.415 0.000 1.037 95 T CA 1.543 63.814 62.100 0.286 0.000 1.146 95 T CB -0.254 68.721 68.868 0.177 0.000 0.865 95 T HN 0.452 nan 8.240 nan 0.000 0.435 96 E N 1.532 121.895 120.200 0.271 0.000 2.418 96 E HA -0.015 4.330 4.350 -0.008 0.000 0.197 96 E C 2.434 179.101 176.600 0.111 0.000 1.026 96 E CA 0.597 57.128 56.400 0.219 0.000 0.862 96 E CB -0.491 29.270 29.700 0.101 0.000 0.799 96 E HN 0.664 nan 8.360 nan 0.000 0.518 97 S N -0.325 115.377 115.700 0.003 0.000 2.469 97 S HA -0.088 4.377 4.470 -0.008 0.000 0.238 97 S C 1.414 175.811 174.600 -0.339 0.000 0.998 97 S CA 0.502 58.568 58.200 -0.223 0.000 0.957 97 S CB -0.425 62.543 63.200 -0.386 0.000 0.764 97 S HN 0.146 nan 8.310 nan 0.000 0.514 98 F N 1.019 121.057 119.950 0.147 0.000 2.695 98 F HA 0.576 5.098 4.527 -0.008 0.000 0.303 98 F C 2.257 178.213 175.800 0.260 0.000 1.091 98 F CA -0.201 57.908 58.000 0.182 0.000 1.300 98 F CB -0.261 38.839 39.000 0.166 0.000 1.071 98 F HN 0.264 nan 8.300 nan 0.000 0.578 99 A N 0.135 123.138 122.820 0.306 0.000 2.121 99 A HA -0.131 4.185 4.320 -0.008 0.000 0.218 99 A C 2.353 179.933 177.584 -0.006 0.000 1.154 99 A CA 1.569 53.615 52.037 0.015 0.000 0.679 99 A CB -0.881 18.017 19.000 -0.171 0.000 0.795 99 A HN 0.376 nan 8.150 nan 0.000 0.458 100 S N -0.014 115.713 115.700 0.045 0.000 2.359 100 S HA -0.164 4.301 4.470 -0.008 0.000 0.224 100 S C 0.844 175.475 174.600 0.052 0.000 1.035 100 S CA 1.122 59.337 58.200 0.025 0.000 1.018 100 S CB -0.461 62.751 63.200 0.021 0.000 0.876 100 S HN 0.474 nan 8.310 nan 0.000 0.448 101 D N 3.101 123.565 120.400 0.107 0.000 2.411 101 D HA 0.374 5.009 4.640 -0.008 0.000 0.225 101 D C -2.027 174.384 176.300 0.185 0.000 1.156 101 D CA -2.617 51.460 54.000 0.129 0.000 0.874 101 D CB 1.502 42.382 40.800 0.134 0.000 1.034 101 D HN 0.104 nan 8.370 nan 0.000 0.502 102 P HA 0.057 nan 4.420 nan 0.000 0.229 102 P C 1.615 179.169 177.300 0.423 0.000 1.160 102 P CA 0.346 63.600 63.100 0.257 0.000 0.777 102 P CB 0.451 32.237 31.700 0.144 0.000 0.814 103 I N -1.066 119.694 120.570 0.317 0.000 2.394 103 I HA -0.147 4.018 4.170 -0.008 0.000 0.251 103 I C 1.875 178.044 176.117 0.086 0.000 1.136 103 I CA 1.333 62.724 61.300 0.152 0.000 1.425 103 I CB -0.223 37.823 38.000 0.076 0.000 1.079 103 I HN -0.075 nan 8.210 nan 0.000 0.425 104 L N -1.096 120.210 121.223 0.138 0.000 2.590 104 L HA 0.058 4.393 4.340 -0.008 0.000 0.227 104 L C 0.626 177.582 176.870 0.144 0.000 1.099 104 L CA -0.353 54.551 54.840 0.107 0.000 0.872 104 L CB -0.156 41.955 42.059 0.088 0.000 1.088 104 L HN 0.134 nan 8.230 nan 0.000 0.479 105 Y N 2.674 123.032 120.300 0.097 0.000 2.717 105 Y HA 0.023 4.569 4.550 -0.008 0.000 0.330 105 Y C 0.357 176.270 175.900 0.022 0.000 1.217 105 Y CA -0.085 58.071 58.100 0.093 0.000 1.506 105 Y CB 0.271 38.810 38.460 0.131 0.000 1.268 105 Y HN 0.003 nan 8.280 nan 0.000 0.561 106 R N 7.934 128.058 120.500 -0.627 0.000 2.310 106 R HA 0.347 4.682 4.340 -0.008 0.000 0.324 106 R C -2.554 173.250 176.300 -0.825 0.000 0.955 106 R CA -1.964 53.781 56.100 -0.591 0.000 0.830 106 R CB 0.929 30.981 30.300 -0.412 0.000 1.154 106 R HN 0.504 nan 8.270 nan 0.000 0.458 107 P HA 0.004 nan 4.420 nan 0.000 0.267 107 P C -0.832 176.465 177.300 -0.005 0.000 1.200 107 P CA -0.137 62.843 63.100 -0.201 0.000 0.772 107 P CB 0.726 32.418 31.700 -0.013 0.000 0.855 108 V N 2.063 121.979 119.914 0.003 0.000 2.525 108 V HA 0.589 4.704 4.120 -0.008 0.000 0.299 108 V C 0.179 176.309 176.094 0.059 0.000 1.034 108 V CA -0.857 61.442 62.300 -0.000 0.000 0.863 108 V CB 1.582 33.377 31.823 -0.047 0.000 0.999 108 V HN 0.683 nan 8.190 nan 0.000 0.423 109 A N 4.482 127.351 122.820 0.080 0.000 2.286 109 A HA 0.838 5.153 4.320 -0.008 0.000 0.286 109 A C -0.482 177.113 177.584 0.019 0.000 1.097 109 A CA -0.447 51.634 52.037 0.074 0.000 0.821 109 A CB 1.169 20.241 19.000 0.119 0.000 1.076 109 A HN 0.723 nan 8.150 nan 0.000 0.490 110 V N 0.988 120.898 119.914 -0.006 0.000 2.409 110 V HA 0.635 4.750 4.120 -0.008 0.000 0.291 110 V C 0.305 176.327 176.094 -0.120 0.000 1.020 110 V CA -0.152 62.122 62.300 -0.043 0.000 0.848 110 V CB 1.162 32.969 31.823 -0.026 0.000 0.990 110 V HN 1.175 nan 8.190 nan 0.000 0.430 111 A N 5.432 128.131 122.820 -0.203 0.000 2.331 111 A HA 0.822 5.137 4.320 -0.008 0.000 0.320 111 A C -0.924 176.415 177.584 -0.407 0.000 1.138 111 A CA -0.525 51.230 52.037 -0.471 0.000 0.790 111 A CB 1.198 19.661 19.000 -0.895 0.000 1.206 111 A HN 0.901 nan 8.150 nan 0.000 0.470 112 L N 2.807 123.776 121.223 -0.424 0.000 2.265 112 L HA 0.416 4.751 4.340 -0.008 0.000 0.289 112 L C -0.963 175.713 176.870 -0.323 0.000 1.033 112 L CA -0.502 54.127 54.840 -0.351 0.000 0.814 112 L CB 0.870 42.657 42.059 -0.453 0.000 1.203 112 L HN 0.703 nan 8.230 nan 0.000 0.423 113 D N 3.919 124.241 120.400 -0.129 0.000 2.329 113 D HA 0.186 4.822 4.640 -0.008 0.000 0.232 113 D C -0.277 176.062 176.300 0.065 0.000 1.088 113 D CA -0.164 53.865 54.000 0.048 0.000 0.835 113 D CB 1.614 42.533 40.800 0.198 0.000 1.078 113 D HN 0.598 nan 8.370 nan 0.000 0.495 114 T N 0.841 115.418 114.554 0.039 0.000 2.899 114 T HA 0.151 4.496 4.350 -0.008 0.000 0.295 114 T C 1.307 176.053 174.700 0.077 0.000 1.033 114 T CA -0.532 61.584 62.100 0.027 0.000 1.084 114 T CB 2.100 70.971 68.868 0.005 0.000 0.979 114 T HN 0.408 nan 8.240 nan 0.000 0.532 115 K N 1.970 122.418 120.400 0.081 0.000 2.026 115 K HA 0.156 4.471 4.320 -0.008 0.000 0.208 115 K C 1.171 177.778 176.600 0.012 0.000 1.048 115 K CA 1.287 57.596 56.287 0.037 0.000 0.929 115 K CB -1.017 31.494 32.500 0.019 0.000 0.713 115 K HN 1.200 nan 8.250 nan 0.000 0.439 116 G N 0.209 109.024 108.800 0.025 0.000 2.796 116 G HA2 -0.180 3.775 3.960 -0.008 0.000 0.571 116 G HA3 -0.180 3.775 3.960 -0.008 0.000 0.571 116 G C -2.711 172.184 174.900 -0.009 0.000 1.370 116 G CA -0.554 44.565 45.100 0.032 0.000 0.856 116 G HN 0.193 nan 8.290 nan 0.000 0.538 117 P HA 0.388 nan 4.420 nan 0.000 0.271 117 P C -0.219 176.937 177.300 -0.240 0.000 1.220 117 P CA 0.475 63.545 63.100 -0.050 0.000 0.768 117 P CB 0.827 32.576 31.700 0.082 0.000 0.848 118 E N 1.904 121.977 120.200 -0.213 0.000 2.367 118 E HA 0.525 4.870 4.350 -0.008 0.000 0.273 118 E C -0.648 175.819 176.600 -0.223 0.000 0.903 118 E CA -0.820 55.424 56.400 -0.260 0.000 0.764 118 E CB 2.020 31.621 29.700 -0.164 0.000 1.252 118 E HN 0.311 nan 8.360 nan 0.000 0.446 119 I N 2.238 122.671 120.570 -0.229 0.000 2.362 119 I HA 0.402 4.567 4.170 -0.008 0.000 0.289 119 I C -0.243 175.816 176.117 -0.097 0.000 0.994 119 I CA -0.743 60.463 61.300 -0.157 0.000 1.158 119 I CB 0.822 38.727 38.000 -0.158 0.000 1.315 119 I HN 0.149 nan 8.210 nan 0.000 0.451 120 R N 3.463 123.923 120.500 -0.068 0.000 2.670 120 R HA 0.515 4.850 4.340 -0.008 0.000 0.289 120 R C -0.170 176.123 176.300 -0.012 0.000 0.965 120 R CA -0.648 55.443 56.100 -0.016 0.000 0.899 120 R CB 2.298 32.618 30.300 0.033 0.000 1.173 120 R HN 0.735 nan 8.270 nan 0.000 0.456 121 T N -1.469 113.114 114.554 0.048 0.000 2.788 121 T HA 0.503 4.848 4.350 -0.008 0.000 0.280 121 T C 0.854 175.733 174.700 0.299 0.000 0.984 121 T CA -0.484 61.685 62.100 0.115 0.000 0.972 121 T CB 1.248 70.174 68.868 0.096 0.000 1.039 121 T HN 0.535 nan 8.240 nan 0.000 0.530 122 G N -0.475 108.601 108.800 0.461 0.000 2.532 122 G HA2 0.566 4.521 3.960 -0.008 0.000 0.291 122 G HA3 0.566 4.521 3.960 -0.008 0.000 0.291 122 G C -0.534 174.467 174.900 0.168 0.000 1.349 122 G CA -1.287 44.062 45.100 0.415 0.000 1.038 122 G HN 0.832 nan 8.290 nan 0.000 0.518 123 L N 0.243 121.504 121.223 0.063 0.000 2.349 123 L HA 0.402 4.738 4.340 -0.008 0.000 0.275 123 L C 1.058 177.944 176.870 0.026 0.000 1.115 123 L CA -0.591 54.267 54.840 0.030 0.000 0.820 123 L CB 0.957 43.010 42.059 -0.011 0.000 1.135 123 L HN 0.528 nan 8.230 nan 0.000 0.445 124 I N 2.120 122.708 120.570 0.029 0.000 2.452 124 I HA 0.517 4.682 4.170 -0.008 0.000 0.287 124 I C 0.816 176.938 176.117 0.008 0.000 1.079 124 I CA 0.118 61.432 61.300 0.024 0.000 1.387 124 I CB -0.392 37.623 38.000 0.025 0.000 1.404 124 I HN 0.895 nan 8.210 nan 0.000 0.522 132 V N -2.922 117.002 119.914 0.016 0.000 2.888 132 V HA 0.885 5.000 4.120 -0.008 0.000 0.309 132 V C -0.159 175.943 176.094 0.014 0.000 1.114 132 V CA -0.461 61.847 62.300 0.015 0.000 0.940 132 V CB 0.890 32.724 31.823 0.017 0.000 1.021 132 V HN 0.929 nan 8.190 nan 0.000 0.426 139 T N 0.309 114.860 114.554 -0.005 0.000 2.910 139 T HA 0.666 5.011 4.350 -0.008 0.000 0.293 139 T C -0.377 174.322 174.700 -0.002 0.000 1.015 139 T CA 0.184 62.281 62.100 -0.005 0.000 1.094 139 T CB 0.403 69.269 68.868 -0.003 0.000 0.968 139 T HN 1.967 nan 8.240 nan 0.000 0.521 140 L N 1.370 122.591 121.223 -0.003 0.000 2.562 140 L HA 0.671 5.006 4.340 -0.008 0.000 0.266 140 L C -0.251 176.621 176.870 0.002 0.000 0.949 140 L CA -0.789 54.053 54.840 0.002 0.000 0.879 140 L CB 1.180 43.239 42.059 -0.001 0.000 1.278 140 L HN 0.846 nan 8.230 nan 0.000 0.404 141 K N 4.441 124.847 120.400 0.010 0.000 2.211 141 K HA 0.895 5.210 4.320 -0.008 0.000 0.275 141 K C -0.201 176.410 176.600 0.017 0.000 1.024 141 K CA 0.257 56.551 56.287 0.011 0.000 0.887 141 K CB 0.787 33.297 32.500 0.016 0.000 1.084 141 K HN 1.338 nan 8.250 nan 0.000 0.463 142 I N 1.352 121.925 120.570 0.005 0.000 2.342 142 I HA 0.836 5.002 4.170 -0.008 0.000 0.291 142 I C 0.722 176.840 176.117 0.001 0.000 1.010 142 I CA -0.014 61.285 61.300 -0.002 0.000 1.308 142 I CB 0.296 38.280 38.000 -0.027 0.000 1.400 142 I HN 1.097 nan 8.210 nan 0.000 0.488 143 T N 3.649 118.220 114.554 0.028 0.000 2.841 143 T HA 0.667 5.012 4.350 -0.008 0.000 0.283 143 T C 0.500 175.221 174.700 0.035 0.000 1.000 143 T CA -0.460 61.678 62.100 0.062 0.000 0.977 143 T CB 0.823 69.773 68.868 0.136 0.000 0.979 143 T HN 0.731 nan 8.240 nan 0.000 0.446 144 L N 1.152 122.386 121.223 0.019 0.000 2.607 144 L HA 0.198 4.533 4.340 -0.008 0.000 0.228 144 L C 0.566 177.594 176.870 0.263 0.000 1.123 144 L CA -0.357 54.477 54.840 -0.009 0.000 0.890 144 L CB 0.191 42.210 42.059 -0.066 0.000 1.103 144 L HN 0.622 nan 8.230 nan 0.000 0.468 145 D N 1.577 122.141 120.400 0.274 0.000 2.363 145 D HA 0.011 4.646 4.640 -0.008 0.000 0.263 145 D C 1.290 177.748 176.300 0.263 0.000 1.258 145 D CA 0.624 54.759 54.000 0.226 0.000 0.907 145 D CB 0.768 41.647 40.800 0.131 0.000 1.107 145 D HN 0.192 nan 8.370 nan 0.000 0.495 146 N N 3.148 121.961 118.700 0.187 0.000 2.588 146 N HA -0.147 4.588 4.740 -0.008 0.000 0.190 146 N C 1.754 177.149 175.510 -0.191 0.000 1.094 146 N CA 1.367 54.385 53.050 -0.054 0.000 0.921 146 N CB -0.305 38.185 38.487 0.004 0.000 0.959 146 N HN 0.543 nan 8.380 nan 0.000 0.448 147 A N -0.680 122.094 122.820 -0.076 0.000 1.933 147 A HA 0.139 4.454 4.320 -0.008 0.000 0.218 147 A C 2.311 179.825 177.584 -0.117 0.000 1.175 147 A CA 2.039 54.027 52.037 -0.081 0.000 0.628 147 A CB -1.122 17.864 19.000 -0.024 0.000 0.814 147 A HN 1.210 nan 8.150 nan 0.000 0.444 148 Y N -1.269 118.974 120.300 -0.094 0.000 2.529 148 Y HA 0.390 4.935 4.550 -0.008 0.000 0.290 148 Y C 2.111 177.860 175.900 -0.251 0.000 1.177 148 Y CA 0.945 59.006 58.100 -0.065 0.000 1.305 148 Y CB -0.892 37.635 38.460 0.112 0.000 1.047 148 Y HN 0.472 nan 8.280 nan 0.000 0.522 149 M N 0.212 119.415 119.600 -0.662 0.000 2.149 149 M HA -0.182 4.293 4.480 -0.008 0.000 0.261 149 M C 0.837 176.815 176.300 -0.536 0.000 1.064 149 M CA 2.472 57.070 55.300 -1.169 0.000 1.102 149 M CB 0.224 32.110 32.600 -1.190 0.000 1.369 149 M HN 0.349 nan 8.290 nan 0.000 0.408 150 E N -0.618 119.402 120.200 -0.301 0.000 2.693 150 E HA 0.203 4.548 4.350 -0.008 0.000 0.214 150 E C 0.213 176.761 176.600 -0.086 0.000 0.990 150 E CA 0.577 56.882 56.400 -0.159 0.000 1.047 150 E CB 0.731 30.347 29.700 -0.141 0.000 1.039 150 E HN 0.574 nan 8.360 nan 0.000 0.475 151 K N -0.131 120.226 120.400 -0.070 0.000 3.084 151 K HA 0.387 4.702 4.320 -0.008 0.000 0.210 151 K C 0.007 176.614 176.600 0.012 0.000 1.137 151 K CA -0.374 55.897 56.287 -0.027 0.000 1.010 151 K CB -0.877 31.604 32.500 -0.031 0.000 0.806 151 K HN 0.330 nan 8.250 nan 0.000 0.460 152 C N 2.435 121.755 119.300 0.034 0.000 2.637 152 C HA 0.657 5.112 4.460 -0.008 0.000 0.418 152 C C 0.363 175.380 174.990 0.045 0.000 1.319 152 C CA 0.082 59.141 59.018 0.068 0.000 1.949 152 C CB -0.226 27.574 27.740 0.100 0.000 2.639 152 C HN 0.936 nan 8.230 nan 0.000 0.594 153 D N 0.274 120.701 120.400 0.045 0.000 2.838 153 D HA 0.406 5.041 4.640 -0.008 0.000 0.334 153 D C 0.600 176.918 176.300 0.029 0.000 1.315 153 D CA -0.003 54.015 54.000 0.031 0.000 0.917 153 D CB 0.212 41.025 40.800 0.022 0.000 1.435 153 D HN 0.304 nan 8.370 nan 0.000 0.517 154 E N -1.250 118.963 120.200 0.021 0.000 2.204 154 E HA -0.074 4.271 4.350 -0.008 0.000 0.195 154 E C 1.750 178.360 176.600 0.016 0.000 0.990 154 E CA 2.212 58.622 56.400 0.017 0.000 0.821 154 E CB -1.681 28.026 29.700 0.012 0.000 0.750 154 E HN 0.623 nan 8.360 nan 0.000 0.477 155 N N -0.643 118.068 118.700 0.018 0.000 2.387 155 N HA 0.451 5.186 4.740 -0.008 0.000 0.176 155 N C 0.916 176.441 175.510 0.024 0.000 1.022 155 N CA 1.274 54.335 53.050 0.018 0.000 0.883 155 N CB 0.219 38.715 38.487 0.015 0.000 1.019 155 N HN 1.134 nan 8.380 nan 0.000 0.435 156 I N 0.031 120.621 120.570 0.035 0.000 2.499 156 I HA 0.791 4.956 4.170 -0.008 0.000 0.288 156 I C -1.284 174.876 176.117 0.071 0.000 1.048 156 I CA -1.182 60.149 61.300 0.051 0.000 1.062 156 I CB 1.212 39.245 38.000 0.055 0.000 1.238 156 I HN 0.356 nan 8.210 nan 0.000 0.426 157 L N 5.674 126.945 121.223 0.081 0.000 2.349 157 L HA 0.822 5.157 4.340 -0.008 0.000 0.278 157 L C -0.852 176.110 176.870 0.153 0.000 0.996 157 L CA -0.913 53.992 54.840 0.107 0.000 0.825 157 L CB 1.490 43.587 42.059 0.063 0.000 1.243 157 L HN 0.870 nan 8.230 nan 0.000 0.412 158 W N 6.679 127.986 121.300 0.011 0.000 2.376 158 W HA 0.671 5.327 4.660 -0.007 0.000 0.322 158 W C -1.512 175.020 176.519 0.022 0.000 1.160 158 W CA -0.455 56.898 57.345 0.014 0.000 1.218 158 W CB 0.882 30.349 29.460 0.011 0.000 1.205 158 W HN 0.481 nan 8.180 nan 0.000 0.559 159 L N 5.264 125.951 121.223 -0.893 0.000 2.323 159 L HA 0.290 4.625 4.340 -0.008 0.000 0.265 159 L C 0.590 176.511 176.870 -1.582 0.000 1.012 159 L CA -0.838 53.455 54.840 -0.912 0.000 0.820 159 L CB 2.082 43.899 42.059 -0.402 0.000 1.334 159 L HN 0.563 nan 8.230 nan 0.000 0.427 160 D N -0.801 119.014 120.400 -0.976 0.000 2.349 160 D HA -0.081 4.554 4.640 -0.008 0.000 0.214 160 D C 0.069 176.273 176.300 -0.161 0.000 1.063 160 D CA 0.110 53.753 54.000 -0.595 0.000 0.847 160 D CB -0.099 40.599 40.800 -0.170 0.000 0.933 160 D HN 0.391 nan 8.370 nan 0.000 0.513 161 Y N 1.751 121.876 120.300 -0.292 0.000 2.594 161 Y HA 0.250 4.795 4.550 -0.008 0.000 0.342 161 Y C 0.974 176.794 175.900 -0.133 0.000 1.010 161 Y CA -0.847 57.160 58.100 -0.155 0.000 1.270 161 Y CB 0.658 39.046 38.460 -0.119 0.000 1.125 161 Y HN -0.291 nan 8.280 nan 0.000 0.513 162 K N 2.371 122.661 120.400 -0.184 0.000 2.147 162 K HA -0.134 4.181 4.320 -0.008 0.000 0.205 162 K C 0.951 177.322 176.600 -0.381 0.000 1.049 162 K CA 1.024 57.176 56.287 -0.225 0.000 0.936 162 K CB 0.094 32.544 32.500 -0.083 0.000 0.722 162 K HN 0.631 nan 8.250 nan 0.000 0.446 163 N N 1.203 119.500 118.700 -0.671 0.000 2.398 163 N HA 0.002 4.737 4.740 -0.008 0.000 0.188 163 N C 1.400 176.463 175.510 -0.746 0.000 1.122 163 N CA 0.211 52.898 53.050 -0.605 0.000 0.866 163 N CB 0.165 38.431 38.487 -0.367 0.000 0.970 163 N HN 0.219 nan 8.380 nan 0.000 0.462 164 I N 0.381 120.361 120.570 -0.982 0.000 2.300 164 I HA -0.362 3.804 4.170 -0.008 0.000 0.252 164 I C 1.522 177.524 176.117 -0.191 0.000 1.119 164 I CA 1.197 62.205 61.300 -0.488 0.000 1.384 164 I CB 0.099 37.966 38.000 -0.221 0.000 1.062 164 I HN 0.145 nan 8.210 nan 0.000 0.426 165 C N 1.107 120.295 119.300 -0.186 0.000 2.435 165 C HA -0.084 4.371 4.460 -0.008 0.000 0.279 165 C C 3.103 178.050 174.990 -0.072 0.000 1.321 165 C CA 1.266 60.224 59.018 -0.100 0.000 1.752 165 C CB -1.493 26.193 27.740 -0.089 0.000 1.959 165 C HN 0.627 nan 8.230 nan 0.000 0.500 166 K N 0.124 120.470 120.400 -0.090 0.000 2.217 166 K HA 0.220 4.535 4.320 -0.008 0.000 0.202 166 K C 1.790 178.384 176.600 -0.010 0.000 1.051 166 K CA 1.669 57.928 56.287 -0.046 0.000 0.952 166 K CB -1.092 31.379 32.500 -0.049 0.000 0.736 166 K HN 0.553 nan 8.250 nan 0.000 0.453 167 V N -0.500 119.417 119.914 0.006 0.000 3.354 167 V HA 0.593 4.708 4.120 -0.008 0.000 0.258 167 V C 1.399 177.525 176.094 0.053 0.000 1.159 167 V CA 1.107 63.446 62.300 0.065 0.000 1.125 167 V CB -0.335 31.590 31.823 0.171 0.000 0.774 167 V HN 0.497 nan 8.190 nan 0.000 0.464 168 V N -0.630 119.301 119.914 0.028 0.000 2.994 168 V HA 1.004 5.119 4.120 -0.008 0.000 0.318 168 V C -0.214 175.882 176.094 0.003 0.000 1.085 168 V CA -0.214 62.098 62.300 0.021 0.000 0.998 168 V CB 1.325 33.160 31.823 0.019 0.000 1.063 168 V HN 0.692 nan 8.190 nan 0.000 0.447 169 E N 0.492 120.692 120.200 0.001 0.000 2.446 169 E HA 0.849 5.194 4.350 -0.008 0.000 0.276 169 E C -0.349 176.246 176.600 -0.008 0.000 0.969 169 E CA -0.390 56.007 56.400 -0.005 0.000 0.800 169 E CB 1.089 30.787 29.700 -0.004 0.000 1.341 169 E HN 2.535 nan 8.360 nan 0.000 0.460 170 V N 0.181 120.090 119.914 -0.010 0.000 2.509 170 V HA 0.463 4.578 4.120 -0.008 0.000 0.297 170 V C 1.660 177.747 176.094 -0.012 0.000 1.014 170 V CA 1.988 64.281 62.300 -0.011 0.000 1.127 170 V CB -0.406 31.411 31.823 -0.010 0.000 0.925 170 V HN 2.250 nan 8.190 nan 0.000 0.480 171 G N 2.628 111.420 108.800 -0.015 0.000 2.284 171 G HA2 0.090 4.045 3.960 -0.008 0.000 0.216 171 G HA3 0.090 4.045 3.960 -0.008 0.000 0.216 171 G C 0.822 175.711 174.900 -0.018 0.000 1.009 171 G CA 0.423 45.513 45.100 -0.016 0.000 0.625 171 G HN 2.474 nan 8.290 nan 0.000 0.501 172 S N 0.814 116.506 115.700 -0.013 0.000 2.552 172 S HA 0.669 5.134 4.470 -0.008 0.000 0.289 172 S C 0.535 175.126 174.600 -0.015 0.000 1.304 172 S CA 1.740 59.935 58.200 -0.007 0.000 1.063 172 S CB 0.140 63.342 63.200 0.003 0.000 0.848 172 S HN 1.827 nan 8.310 nan 0.000 0.499 173 K N 2.024 122.417 120.400 -0.012 0.000 2.154 173 K HA 0.776 5.091 4.320 -0.008 0.000 0.264 173 K C -0.438 176.145 176.600 -0.029 0.000 1.008 173 K CA -0.236 56.019 56.287 -0.053 0.000 0.937 173 K CB 0.305 32.771 32.500 -0.057 0.000 1.002 173 K HN 0.732 nan 8.250 nan 0.000 0.469 174 I N 1.972 122.478 120.570 -0.107 0.000 2.500 174 I HA 0.301 4.466 4.170 -0.008 0.000 0.286 174 I C -1.303 174.744 176.117 -0.116 0.000 1.063 174 I CA -0.938 60.340 61.300 -0.036 0.000 1.062 174 I CB 1.666 39.654 38.000 -0.019 0.000 1.223 174 I HN 0.673 nan 8.210 nan 0.000 0.435 175 Y N 5.092 125.396 120.300 0.006 0.000 2.334 175 Y HA 0.610 5.154 4.550 -0.009 0.000 0.328 175 Y C 0.086 175.986 175.900 -0.001 0.000 1.130 175 Y CA -0.586 57.516 58.100 0.004 0.000 1.163 175 Y CB 1.862 40.326 38.460 0.007 0.000 1.207 175 Y HN 0.162 nan 8.280 nan 0.000 0.471 176 V N 2.238 122.239 119.914 0.145 0.000 2.709 176 V HA 0.290 4.405 4.120 -0.008 0.000 0.308 176 V C -0.957 175.187 176.094 0.083 0.000 1.062 176 V CA -1.219 61.132 62.300 0.083 0.000 0.901 176 V CB 1.715 33.565 31.823 0.045 0.000 1.003 176 V HN 0.838 nan 8.190 nan 0.000 0.425 177 D N 3.850 124.286 120.400 0.059 0.000 3.620 177 D HA -0.108 4.527 4.640 -0.008 0.000 0.237 177 D C 0.500 176.832 176.300 0.053 0.000 1.111 177 D CA 2.231 56.261 54.000 0.049 0.000 1.070 177 D CB -0.899 39.928 40.800 0.046 0.000 0.891 177 D HN 1.505 nan 8.370 nan 0.000 0.412 178 D N 0.963 121.385 120.400 0.036 0.000 2.713 178 D HA 0.141 4.776 4.640 -0.008 0.000 0.231 178 D C 1.890 178.205 176.300 0.025 0.000 1.173 178 D CA 1.835 55.847 54.000 0.019 0.000 0.628 178 D CB -1.915 38.897 40.800 0.018 0.000 1.033 178 D HN 2.114 nan 8.370 nan 0.000 0.419 179 G N -1.915 106.926 108.800 0.068 0.000 2.184 179 G HA2 -0.104 3.851 3.960 -0.008 0.000 0.264 179 G HA3 -0.104 3.851 3.960 -0.008 0.000 0.264 179 G C 1.269 176.305 174.900 0.227 0.000 0.975 179 G CA 1.151 46.332 45.100 0.136 0.000 0.642 179 G HN 1.749 nan 8.290 nan 0.000 0.536 180 L N 0.209 121.512 121.223 0.134 0.000 2.017 180 L HA 0.348 4.683 4.340 -0.008 0.000 0.208 180 L C 1.478 178.411 176.870 0.104 0.000 1.073 180 L CA 1.753 56.654 54.840 0.101 0.000 0.745 180 L CB -0.017 42.080 42.059 0.064 0.000 0.894 180 L HN 0.421 nan 8.230 nan 0.000 0.432 181 I N -0.647 119.981 120.570 0.097 0.000 2.437 181 I HA 0.257 4.422 4.170 -0.008 0.000 0.298 181 I C -0.104 176.013 176.117 -0.000 0.000 0.984 181 I CA -0.308 61.019 61.300 0.045 0.000 1.214 181 I CB 1.592 39.609 38.000 0.028 0.000 1.365 181 I HN 0.003 nan 8.210 nan 0.000 0.469 182 S N 6.793 122.431 115.700 -0.103 0.000 2.538 182 S HA 0.801 5.266 4.470 -0.008 0.000 0.288 182 S C -1.038 173.433 174.600 -0.215 0.000 1.108 182 S CA -0.570 57.440 58.200 -0.316 0.000 0.971 182 S CB 0.864 63.827 63.200 -0.395 0.000 1.041 182 S HN 0.470 nan 8.310 nan 0.000 0.483 183 L N 2.588 123.670 121.223 -0.235 0.000 2.371 183 L HA 0.825 5.160 4.340 -0.008 0.000 0.262 183 L C -0.005 176.784 176.870 -0.136 0.000 1.006 183 L CA -0.932 53.825 54.840 -0.138 0.000 0.818 183 L CB 1.915 43.922 42.059 -0.087 0.000 1.354 183 L HN 0.703 nan 8.230 nan 0.000 0.415 184 Q N 1.576 121.323 119.800 -0.088 0.000 2.333 184 Q HA 0.758 5.093 4.340 -0.008 0.000 0.268 184 Q C -0.337 175.636 176.000 -0.044 0.000 1.007 184 Q CA -0.221 55.541 55.803 -0.067 0.000 0.810 184 Q CB 1.440 30.144 28.738 -0.057 0.000 1.264 184 Q HN 0.678 nan 8.270 nan 0.000 0.452 192 F N -0.136 119.799 119.950 -0.024 0.000 2.645 192 F HA 0.915 5.437 4.527 -0.008 0.000 0.310 192 F C -1.669 174.118 175.800 -0.022 0.000 1.102 192 F CA -1.451 56.539 58.000 -0.017 0.000 0.952 192 F CB 1.651 40.650 39.000 -0.002 0.000 1.326 192 F HN 0.276 nan 8.300 nan 0.000 0.456 193 L N 2.400 123.611 121.223 -0.019 0.000 2.436 193 L HA 0.791 5.126 4.340 -0.008 0.000 0.268 193 L C -0.174 176.689 176.870 -0.012 0.000 0.974 193 L CA -1.263 53.566 54.840 -0.019 0.000 0.826 193 L CB 1.538 43.582 42.059 -0.026 0.000 1.291 193 L HN 1.097 nan 8.230 nan 0.000 0.406 194 V N 1.439 121.346 119.914 -0.011 0.000 2.347 194 V HA 0.758 4.873 4.120 -0.008 0.000 0.280 194 V C 0.205 176.291 176.094 -0.013 0.000 1.021 194 V CA -0.266 62.029 62.300 -0.009 0.000 0.847 194 V CB 1.590 33.409 31.823 -0.007 0.000 0.990 194 V HN 0.692 nan 8.190 nan 0.000 0.444 195 T N 1.467 116.013 114.554 -0.014 0.000 2.916 195 T HA 0.885 5.230 4.350 -0.008 0.000 0.292 195 T C -0.312 174.376 174.700 -0.021 0.000 1.055 195 T CA 0.175 62.263 62.100 -0.021 0.000 1.009 195 T CB 1.696 70.549 68.868 -0.026 0.000 1.118 195 T HN 1.651 nan 8.240 nan 0.000 0.497 196 E N 1.114 121.297 120.200 -0.027 0.000 2.158 196 E HA 0.591 4.936 4.350 -0.008 0.000 0.271 196 E C -0.208 176.370 176.600 -0.037 0.000 0.911 196 E CA -1.087 55.297 56.400 -0.027 0.000 0.767 196 E CB 1.293 30.979 29.700 -0.024 0.000 1.120 196 E HN 0.835 nan 8.360 nan 0.000 0.405 197 V N 4.028 123.924 119.914 -0.031 0.000 2.425 197 V HA 0.005 4.120 4.120 -0.008 0.000 0.276 197 V C 1.207 177.275 176.094 -0.042 0.000 1.017 197 V CA 0.504 62.781 62.300 -0.038 0.000 1.062 197 V CB 0.155 31.963 31.823 -0.024 0.000 0.997 197 V HN 0.975 nan 8.190 nan 0.000 0.476 198 E N 3.396 123.557 120.200 -0.064 0.000 2.086 198 E HA 0.022 4.368 4.350 -0.008 0.000 0.190 198 E C 1.078 177.651 176.600 -0.045 0.000 0.975 198 E CA 1.127 57.491 56.400 -0.061 0.000 0.813 198 E CB 0.163 29.808 29.700 -0.092 0.000 0.768 198 E HN 0.843 nan 8.360 nan 0.000 0.457 199 N N 0.855 119.525 118.700 -0.051 0.000 2.540 199 N HA 0.410 5.145 4.740 -0.008 0.000 0.275 199 N C -0.200 175.302 175.510 -0.013 0.000 1.053 199 N CA 0.022 53.059 53.050 -0.021 0.000 0.876 199 N CB 1.466 39.950 38.487 -0.006 0.000 1.284 199 N HN 0.141 nan 8.380 nan 0.000 0.518 200 G N -0.453 108.345 108.800 -0.004 0.000 2.616 200 G HA2 0.826 4.781 3.960 -0.008 0.000 0.268 200 G HA3 0.826 4.781 3.960 -0.008 0.000 0.268 200 G C 0.640 175.546 174.900 0.010 0.000 1.213 200 G CA 0.216 45.316 45.100 0.001 0.000 0.926 200 G HN 1.478 nan 8.290 nan 0.000 0.523 201 G N -1.740 107.067 108.800 0.012 0.000 2.321 201 G HA2 0.417 4.372 3.960 -0.008 0.000 0.296 201 G HA3 0.417 4.372 3.960 -0.008 0.000 0.296 201 G C -0.820 174.090 174.900 0.016 0.000 1.287 201 G CA -0.418 44.692 45.100 0.016 0.000 0.846 201 G HN 0.890 nan 8.290 nan 0.000 0.508 202 S N -0.183 115.528 115.700 0.018 0.000 2.430 202 S HA 0.523 4.988 4.470 -0.008 0.000 0.282 202 S C 0.614 175.227 174.600 0.022 0.000 1.186 202 S CA 0.264 58.475 58.200 0.018 0.000 1.060 202 S CB 0.475 63.685 63.200 0.016 0.000 0.966 202 S HN 1.617 nan 8.310 nan 0.000 0.501 203 L N 3.275 124.512 121.223 0.022 0.000 2.268 203 L HA 0.830 5.165 4.340 -0.008 0.000 0.289 203 L C 0.894 177.782 176.870 0.030 0.000 1.064 203 L CA -0.569 54.288 54.840 0.028 0.000 0.824 203 L CB -0.387 41.688 42.059 0.028 0.000 1.202 203 L HN 0.868 nan 8.230 nan 0.000 0.433 204 G N 1.514 110.333 108.800 0.032 0.000 2.543 204 G HA2 0.541 4.496 3.960 -0.008 0.000 0.267 204 G HA3 0.541 4.496 3.960 -0.008 0.000 0.267 204 G C 0.174 175.099 174.900 0.042 0.000 1.406 204 G CA -0.014 45.105 45.100 0.032 0.000 1.048 204 G HN 0.801 nan 8.290 nan 0.000 0.548 205 S N -0.781 114.944 115.700 0.041 0.000 2.578 205 S HA 0.509 4.974 4.470 -0.008 0.000 0.283 205 S C 0.591 175.227 174.600 0.061 0.000 1.195 205 S CA 0.420 58.651 58.200 0.053 0.000 1.050 205 S CB 1.258 64.482 63.200 0.040 0.000 1.012 205 S HN 1.564 nan 8.310 nan 0.000 0.511 206 K N 0.923 121.374 120.400 0.085 0.000 3.148 206 K HA -0.172 4.143 4.320 -0.008 0.000 0.267 206 K C -0.367 176.272 176.600 0.065 0.000 0.996 206 K CA 1.222 57.562 56.287 0.088 0.000 0.737 206 K CB -2.296 30.250 32.500 0.077 0.000 1.308 206 K HN 0.394 nan 8.250 nan 0.000 0.470 207 K N -0.122 120.313 120.400 0.058 0.000 2.098 207 K HA 0.615 4.930 4.320 -0.008 0.000 0.261 207 K C 1.058 177.673 176.600 0.024 0.000 0.987 207 K CA -0.137 56.175 56.287 0.042 0.000 0.916 207 K CB 1.476 34.002 32.500 0.042 0.000 1.039 207 K HN 0.615 nan 8.250 nan 0.000 0.455 208 G N 0.437 109.243 108.800 0.011 0.000 2.442 208 G HA2 0.382 4.337 3.960 -0.008 0.000 0.249 208 G HA3 0.382 4.337 3.960 -0.008 0.000 0.249 208 G C -0.628 174.265 174.900 -0.011 0.000 1.263 208 G CA -0.369 44.720 45.100 -0.019 0.000 0.846 208 G HN 0.225 nan 8.290 nan 0.000 0.555 209 V N 2.450 122.342 119.914 -0.037 0.000 2.604 209 V HA 0.402 4.518 4.120 -0.008 0.000 0.305 209 V C -0.492 175.590 176.094 -0.021 0.000 1.043 209 V CA -1.006 61.289 62.300 -0.007 0.000 0.888 209 V CB 2.105 33.922 31.823 -0.010 0.000 0.995 209 V HN 0.800 nan 8.190 nan 0.000 0.429 210 N N 3.377 122.108 118.700 0.052 0.000 2.269 210 N HA 0.715 5.450 4.740 -0.008 0.000 0.304 210 N C -1.215 174.377 175.510 0.137 0.000 1.072 210 N CA -0.597 52.492 53.050 0.064 0.000 0.802 210 N CB 2.166 40.680 38.487 0.044 0.000 1.348 210 N HN 0.547 nan 8.380 nan 0.000 0.484 211 L N 2.196 123.494 121.223 0.125 0.000 2.445 211 L HA 0.464 4.799 4.340 -0.008 0.000 0.252 211 L C -2.380 174.570 176.870 0.133 0.000 1.105 211 L CA -1.782 53.139 54.840 0.134 0.000 0.943 211 L CB 0.955 43.089 42.059 0.125 0.000 1.277 211 L HN 0.245 nan 8.230 nan 0.000 0.465 212 P HA 0.025 nan 4.420 nan 0.000 0.261 212 P C 1.083 178.410 177.300 0.044 0.000 1.183 212 P CA 0.957 64.123 63.100 0.110 0.000 0.761 212 P CB 0.919 32.719 31.700 0.165 0.000 0.785 213 G N 2.285 111.084 108.800 -0.001 0.000 2.245 213 G HA2 -0.252 3.703 3.960 -0.008 0.000 0.264 213 G HA3 -0.252 3.703 3.960 -0.008 0.000 0.264 213 G C 0.469 175.364 174.900 -0.009 0.000 0.985 213 G CA 0.115 45.157 45.100 -0.098 0.000 0.625 213 G HN 0.868 nan 8.290 nan 0.000 0.536 214 A N 0.259 123.107 122.820 0.047 0.000 2.354 214 A HA 0.793 5.108 4.320 -0.008 0.000 0.269 214 A C 0.839 178.470 177.584 0.078 0.000 1.109 214 A CA 0.927 53.005 52.037 0.069 0.000 0.800 214 A CB 0.827 19.888 19.000 0.101 0.000 1.045 214 A HN 1.973 nan 8.150 nan 0.000 0.489 215 A N 2.963 125.826 122.820 0.072 0.000 2.922 215 A HA 0.486 4.801 4.320 -0.008 0.000 0.298 215 A C 0.146 177.785 177.584 0.092 0.000 1.588 215 A CA -0.341 51.731 52.037 0.059 0.000 1.288 215 A CB -0.927 18.101 19.000 0.046 0.000 1.130 215 A HN 0.850 nan 8.150 nan 0.000 0.557 216 V N 2.926 122.897 119.914 0.095 0.000 2.493 216 V HA -0.004 4.111 4.120 -0.008 0.000 0.292 216 V C 0.894 177.045 176.094 0.095 0.000 1.016 216 V CA 0.766 63.135 62.300 0.115 0.000 1.097 216 V CB 0.520 32.419 31.823 0.126 0.000 0.947 216 V HN 0.917 nan 8.190 nan 0.000 0.479 217 D N 3.972 124.477 120.400 0.176 0.000 2.427 217 D HA 0.102 4.737 4.640 -0.008 0.000 0.224 217 D C 0.354 176.737 176.300 0.138 0.000 1.157 217 D CA -0.349 53.734 54.000 0.140 0.000 0.828 217 D CB -0.059 40.829 40.800 0.147 0.000 0.974 217 D HN 0.438 nan 8.370 nan 0.000 0.498 218 L N 0.568 121.844 121.223 0.088 0.000 2.506 218 L HA 0.153 4.488 4.340 -0.008 0.000 0.281 218 L C -1.666 175.250 176.870 0.077 0.000 1.228 218 L CA -1.331 53.549 54.840 0.067 0.000 0.850 218 L CB -0.173 41.870 42.059 -0.027 0.000 1.110 218 L HN -0.143 nan 8.230 nan 0.000 0.496 219 P HA -0.075 nan 4.420 nan 0.000 0.265 219 P C 0.139 177.475 177.300 0.060 0.000 1.187 219 P CA 0.150 63.286 63.100 0.059 0.000 0.766 219 P CB 0.670 32.403 31.700 0.055 0.000 0.820 220 A N 2.842 125.688 122.820 0.043 0.000 1.986 220 A HA -0.081 4.234 4.320 -0.008 0.000 0.220 220 A C 0.803 178.416 177.584 0.048 0.000 1.171 220 A CA 1.647 53.704 52.037 0.034 0.000 0.640 220 A CB -0.457 18.551 19.000 0.013 0.000 0.811 220 A HN 0.432 nan 8.150 nan 0.000 0.451 221 V N 0.553 120.493 119.914 0.044 0.000 2.524 221 V HA 0.362 4.477 4.120 -0.008 0.000 0.297 221 V C 0.262 176.382 176.094 0.042 0.000 1.035 221 V CA -0.347 61.977 62.300 0.041 0.000 0.867 221 V CB 1.566 33.408 31.823 0.032 0.000 1.004 221 V HN 0.557 nan 8.190 nan 0.000 0.426 222 S N 3.098 118.823 115.700 0.042 0.000 2.617 222 S HA 0.244 4.709 4.470 -0.008 0.000 0.259 222 S C 0.935 175.560 174.600 0.041 0.000 1.301 222 S CA -0.138 58.085 58.200 0.038 0.000 0.984 222 S CB 0.887 64.105 63.200 0.030 0.000 0.954 222 S HN 0.731 nan 8.310 nan 0.000 0.572 223 E N 0.507 120.731 120.200 0.041 0.000 2.110 223 E HA -0.177 4.168 4.350 -0.008 0.000 0.193 223 E C 2.005 178.634 176.600 0.049 0.000 0.988 223 E CA 1.209 57.634 56.400 0.043 0.000 0.804 223 E CB -0.161 29.562 29.700 0.039 0.000 0.745 223 E HN 0.759 nan 8.360 nan 0.000 0.458 224 K N 1.001 121.430 120.400 0.048 0.000 2.026 224 K HA -0.199 4.116 4.320 -0.008 0.000 0.208 224 K C 1.576 178.228 176.600 0.088 0.000 1.048 224 K CA 1.784 58.110 56.287 0.065 0.000 0.929 224 K CB 0.071 32.605 32.500 0.056 0.000 0.713 224 K HN -0.040 nan 8.250 nan 0.000 0.439 225 D N 0.989 121.427 120.400 0.063 0.000 2.116 225 D HA -0.202 4.433 4.640 -0.008 0.000 0.193 225 D C 1.948 178.274 176.300 0.044 0.000 0.998 225 D CA 1.411 55.438 54.000 0.046 0.000 0.836 225 D CB -0.241 40.579 40.800 0.032 0.000 0.951 225 D HN 0.328 nan 8.370 nan 0.000 0.449 226 I N 0.788 121.389 120.570 0.052 0.000 2.163 226 I HA -0.319 3.846 4.170 -0.008 0.000 0.243 226 I C 2.476 178.641 176.117 0.079 0.000 1.085 226 I CA 1.285 62.617 61.300 0.053 0.000 1.347 226 I CB -0.258 37.772 38.000 0.050 0.000 1.044 226 I HN 0.018 nan 8.210 nan 0.000 0.408 227 Q N 0.306 120.174 119.800 0.113 0.000 2.079 227 Q HA -0.203 4.132 4.340 -0.008 0.000 0.200 227 Q C 1.797 177.959 176.000 0.270 0.000 0.974 227 Q CA 1.473 57.390 55.803 0.190 0.000 0.840 227 Q CB -0.123 28.724 28.738 0.180 0.000 0.898 227 Q HN 0.479 nan 8.270 nan 0.000 0.430 228 D N 0.705 121.236 120.400 0.218 0.000 2.144 228 D HA -0.107 4.528 4.640 -0.008 0.000 0.200 228 D C 1.890 178.158 176.300 -0.054 0.000 0.978 228 D CA 0.919 54.982 54.000 0.105 0.000 0.833 228 D CB -0.083 40.741 40.800 0.041 0.000 0.961 228 D HN 0.196 nan 8.370 nan 0.000 0.470 229 L N 0.595 121.794 121.223 -0.040 0.000 2.093 229 L HA -0.148 4.187 4.340 -0.008 0.000 0.208 229 L C 2.527 179.384 176.870 -0.023 0.000 1.085 229 L CA 0.855 55.655 54.840 -0.067 0.000 0.755 229 L CB -0.216 41.817 42.059 -0.043 0.000 0.904 229 L HN -0.103 nan 8.230 nan 0.000 0.435 230 K N -0.312 120.111 120.400 0.038 0.000 2.026 230 K HA -0.210 4.105 4.320 -0.008 0.000 0.208 230 K C 1.840 178.471 176.600 0.051 0.000 1.048 230 K CA 1.622 57.940 56.287 0.052 0.000 0.929 230 K CB -0.961 31.595 32.500 0.093 0.000 0.713 230 K HN 0.348 nan 8.250 nan 0.000 0.439 231 F N 1.457 121.357 119.950 -0.083 0.000 2.126 231 F HA -0.102 4.420 4.527 -0.009 0.000 0.299 231 F C 2.295 178.005 175.800 -0.150 0.000 1.096 231 F CA 1.687 59.597 58.000 -0.151 0.000 1.255 231 F CB -0.899 37.839 39.000 -0.437 0.000 0.997 231 F HN 0.211 nan 8.300 nan 0.000 0.479 232 G N 0.147 108.869 108.800 -0.130 0.000 2.476 232 G HA2 -0.264 3.691 3.960 -0.008 0.000 0.218 232 G HA3 -0.264 3.691 3.960 -0.008 0.000 0.218 232 G C 1.737 176.511 174.900 -0.210 0.000 1.164 232 G CA 1.443 46.411 45.100 -0.220 0.000 0.768 232 G HN 0.359 nan 8.290 nan 0.000 0.560 233 V N 0.826 120.654 119.914 -0.143 0.000 2.295 233 V HA -0.196 3.919 4.120 -0.008 0.000 0.246 233 V C 2.678 178.691 176.094 -0.134 0.000 1.049 233 V CA 2.353 64.587 62.300 -0.110 0.000 1.024 233 V CB -0.656 31.128 31.823 -0.064 0.000 0.648 233 V HN 0.487 nan 8.190 nan 0.000 0.447 234 E N -0.295 119.806 120.200 -0.164 0.000 2.118 234 E HA -0.230 4.115 4.350 -0.008 0.000 0.195 234 E C 2.164 178.619 176.600 -0.241 0.000 0.992 234 E CA 1.100 57.394 56.400 -0.177 0.000 0.804 234 E CB -0.129 29.469 29.700 -0.170 0.000 0.741 234 E HN 0.550 nan 8.360 nan 0.000 0.458 235 Q N 0.395 119.968 119.800 -0.378 0.000 2.403 235 Q HA -0.053 4.282 4.340 -0.008 0.000 0.203 235 Q C -0.157 175.725 176.000 -0.197 0.000 0.932 235 Q CA 0.420 56.011 55.803 -0.354 0.000 0.945 235 Q CB 0.384 28.786 28.738 -0.560 0.000 1.045 235 Q HN 0.188 nan 8.270 nan 0.000 0.511 236 D N 0.102 120.408 120.400 -0.157 0.000 2.746 236 D HA -0.140 4.495 4.640 -0.008 0.000 0.236 236 D C -0.235 176.014 176.300 -0.086 0.000 1.129 236 D CA 0.575 54.517 54.000 -0.097 0.000 0.691 236 D CB -1.356 39.403 40.800 -0.069 0.000 1.077 236 D HN 0.155 nan 8.370 nan 0.000 0.432 237 V N -2.681 117.166 119.914 -0.111 0.000 3.096 237 V HA 0.298 4.413 4.120 -0.008 0.000 0.306 237 V C 1.419 177.469 176.094 -0.074 0.000 1.088 237 V CA 0.340 62.581 62.300 -0.099 0.000 1.129 237 V CB 1.277 33.018 31.823 -0.138 0.000 1.014 237 V HN 0.033 nan 8.190 nan 0.000 0.486 238 D N 2.348 122.711 120.400 -0.062 0.000 2.271 238 D HA 0.175 4.810 4.640 -0.008 0.000 0.206 238 D C 0.623 176.907 176.300 -0.028 0.000 0.967 238 D CA 1.518 55.504 54.000 -0.025 0.000 0.867 238 D CB 0.465 41.269 40.800 0.007 0.000 0.960 238 D HN 0.833 nan 8.370 nan 0.000 0.509 239 M N -1.513 118.037 119.600 -0.084 0.000 2.562 239 M HA 0.416 4.891 4.480 -0.008 0.000 0.281 239 M C -1.990 174.196 176.300 -0.189 0.000 1.195 239 M CA -0.852 54.402 55.300 -0.076 0.000 0.888 239 M CB 2.713 35.314 32.600 0.002 0.000 1.731 239 M HN -0.428 nan 8.290 nan 0.000 0.493 240 V N 2.598 122.455 119.914 -0.096 0.000 2.495 240 V HA 0.554 4.669 4.120 -0.008 0.000 0.298 240 V C -1.233 174.931 176.094 0.117 0.000 1.031 240 V CA -0.362 61.872 62.300 -0.111 0.000 0.871 240 V CB 1.804 33.585 31.823 -0.069 0.000 0.988 240 V HN 0.681 nan 8.190 nan 0.000 0.432 241 F N 3.617 123.546 119.950 -0.035 0.000 2.335 241 F HA 0.617 5.140 4.527 -0.006 0.000 0.365 241 F C 0.742 176.532 175.800 -0.016 0.000 1.122 241 F CA -1.554 56.435 58.000 -0.018 0.000 1.151 241 F CB 0.739 39.739 39.000 -0.001 0.000 1.282 241 F HN 0.508 nan 8.300 nan 0.000 0.513 242 A N 2.696 125.614 122.820 0.163 0.000 2.302 242 A HA 0.517 4.832 4.320 -0.008 0.000 0.295 242 A C 0.484 178.123 177.584 0.092 0.000 1.235 242 A CA -0.338 51.752 52.037 0.087 0.000 0.876 242 A CB 0.031 19.057 19.000 0.043 0.000 1.133 242 A HN 0.578 nan 8.150 nan 0.000 0.533 243 S N 1.357 117.121 115.700 0.105 0.000 2.576 243 S HA 0.377 4.842 4.470 -0.008 0.000 0.276 243 S C 0.150 174.873 174.600 0.206 0.000 1.339 243 S CA 0.105 58.388 58.200 0.138 0.000 1.039 243 S CB -0.155 63.117 63.200 0.119 0.000 0.902 243 S HN 1.309 nan 8.310 nan 0.000 0.516 244 F N 1.283 121.228 119.950 -0.008 0.000 3.040 244 F HA -0.161 4.360 4.527 -0.010 0.000 0.298 244 F C -0.580 175.206 175.800 -0.023 0.000 0.948 244 F CA -0.218 57.770 58.000 -0.019 0.000 1.022 244 F CB -1.230 37.752 39.000 -0.029 0.000 1.023 244 F HN 0.406 nan 8.300 nan 0.000 0.742 245 I N 2.101 122.620 120.570 -0.086 0.000 2.452 245 I HA 0.092 4.257 4.170 -0.008 0.000 0.287 245 I C 1.435 177.411 176.117 -0.235 0.000 1.079 245 I CA 0.329 61.542 61.300 -0.145 0.000 1.387 245 I CB 1.101 39.046 38.000 -0.091 0.000 1.404 245 I HN 0.333 nan 8.210 nan 0.000 0.522 246 R N 4.937 125.272 120.500 -0.275 0.000 2.307 246 R HA 0.173 4.508 4.340 -0.008 0.000 0.200 246 R C -0.171 176.030 176.300 -0.166 0.000 0.893 246 R CA 0.243 56.182 56.100 -0.268 0.000 1.042 246 R CB 0.574 30.670 30.300 -0.340 0.000 1.059 246 R HN 0.625 nan 8.270 nan 0.000 0.530 247 K N -2.474 117.835 120.400 -0.151 0.000 2.607 247 K HA 0.479 4.794 4.320 -0.008 0.000 0.287 247 K C -0.141 176.364 176.600 -0.159 0.000 0.996 247 K CA -0.304 55.908 56.287 -0.126 0.000 0.876 247 K CB 1.018 33.464 32.500 -0.090 0.000 1.496 247 K HN -0.153 nan 8.250 nan 0.000 0.415 248 A N 1.084 123.804 122.820 -0.166 0.000 1.908 248 A HA -0.216 4.099 4.320 -0.008 0.000 0.218 248 A C 2.129 179.475 177.584 -0.397 0.000 1.181 248 A CA 2.602 54.473 52.037 -0.277 0.000 0.627 248 A CB -1.179 17.719 19.000 -0.170 0.000 0.818 248 A HN 0.871 nan 8.150 nan 0.000 0.445 249 S N 0.052 115.667 115.700 -0.142 0.000 2.419 249 S HA -0.177 4.289 4.470 -0.008 0.000 0.233 249 S C 1.340 175.907 174.600 -0.056 0.000 1.016 249 S CA 1.352 59.551 58.200 -0.001 0.000 0.974 249 S CB -0.491 62.746 63.200 0.062 0.000 0.786 249 S HN 0.530 nan 8.310 nan 0.000 0.492 250 D N 1.838 122.177 120.400 -0.101 0.000 2.117 250 D HA -0.050 4.585 4.640 -0.008 0.000 0.197 250 D C 2.150 178.394 176.300 -0.093 0.000 0.987 250 D CA 1.169 55.122 54.000 -0.078 0.000 0.829 250 D CB -0.588 40.157 40.800 -0.090 0.000 0.961 250 D HN 0.376 nan 8.370 nan 0.000 0.460 251 V N 0.851 120.652 119.914 -0.188 0.000 2.295 251 V HA -0.262 3.853 4.120 -0.008 0.000 0.246 251 V C 2.051 178.080 176.094 -0.109 0.000 1.049 251 V CA 1.790 63.979 62.300 -0.184 0.000 1.024 251 V CB -0.861 30.792 31.823 -0.282 0.000 0.648 251 V HN 0.314 nan 8.190 nan 0.000 0.447 252 H N 0.084 119.139 119.070 -0.024 0.000 2.387 252 H HA -0.158 4.394 4.556 -0.008 0.000 0.299 252 H C 2.429 177.751 175.328 -0.010 0.000 1.099 252 H CA 1.666 57.703 56.048 -0.017 0.000 1.315 252 H CB 0.040 29.791 29.762 -0.018 0.000 1.380 252 H HN 0.533 nan 8.280 nan 0.000 0.513 253 E N 0.361 120.621 120.200 0.100 0.000 2.077 253 E HA -0.134 4.211 4.350 -0.008 0.000 0.193 253 E C 2.404 179.026 176.600 0.038 0.000 0.989 253 E CA 1.200 57.635 56.400 0.058 0.000 0.800 253 E CB 0.016 29.741 29.700 0.040 0.000 0.746 253 E HN 0.220 nan 8.360 nan 0.000 0.452 254 V N 1.322 121.249 119.914 0.022 0.000 2.295 254 V HA -0.276 3.839 4.120 -0.008 0.000 0.246 254 V C 2.409 178.513 176.094 0.017 0.000 1.049 254 V CA 2.009 64.316 62.300 0.012 0.000 1.024 254 V CB -0.481 31.342 31.823 -0.000 0.000 0.648 254 V HN 0.130 nan 8.190 nan 0.000 0.447 255 R N 1.181 121.698 120.500 0.030 0.000 2.091 255 R HA -0.172 4.163 4.340 -0.008 0.000 0.238 255 R C 2.337 178.656 176.300 0.032 0.000 1.136 255 R CA 2.430 58.552 56.100 0.037 0.000 0.959 255 R CB -0.703 29.638 30.300 0.069 0.000 0.856 255 R HN 0.488 nan 8.270 nan 0.000 0.437 256 K N -0.284 120.140 120.400 0.040 0.000 2.057 256 K HA -0.006 4.309 4.320 -0.008 0.000 0.206 256 K C 2.184 178.796 176.600 0.020 0.000 1.050 256 K CA 1.719 58.023 56.287 0.028 0.000 0.935 256 K CB -1.077 31.443 32.500 0.032 0.000 0.715 256 K HN 0.136 nan 8.250 nan 0.000 0.439 257 V N 1.263 121.189 119.914 0.020 0.000 2.343 257 V HA -0.191 3.924 4.120 -0.008 0.000 0.247 257 V C 2.540 178.639 176.094 0.008 0.000 1.051 257 V CA 1.657 63.967 62.300 0.016 0.000 1.036 257 V CB -0.403 31.430 31.823 0.017 0.000 0.654 257 V HN 0.502 nan 8.190 nan 0.000 0.451 258 L N -0.329 120.896 121.223 0.003 0.000 2.141 258 L HA 0.149 4.484 4.340 -0.008 0.000 0.209 258 L C 1.551 178.419 176.870 -0.003 0.000 1.094 258 L CA 1.021 55.857 54.840 -0.006 0.000 0.763 258 L CB -0.995 41.057 42.059 -0.011 0.000 0.908 258 L HN 0.587 nan 8.230 nan 0.000 0.437 259 G N 0.373 109.175 108.800 0.004 0.000 2.697 259 G HA2 -0.418 3.537 3.960 -0.008 0.000 0.240 259 G HA3 -0.418 3.537 3.960 -0.008 0.000 0.240 259 G C 0.485 175.385 174.900 0.001 0.000 1.346 259 G CA 0.480 45.582 45.100 0.004 0.000 0.887 259 G HN 0.356 nan 8.290 nan 0.000 0.569 260 E N -0.008 120.192 120.200 -0.000 0.000 2.110 260 E HA -0.013 4.333 4.350 -0.008 0.000 0.193 260 E C 2.829 179.427 176.600 -0.005 0.000 0.988 260 E CA 3.143 59.542 56.400 -0.002 0.000 0.804 260 E CB -0.446 29.253 29.700 -0.002 0.000 0.745 260 E HN 1.130 nan 8.360 nan 0.000 0.458 261 K N 0.285 120.681 120.400 -0.007 0.000 2.147 261 K HA 0.018 4.333 4.320 -0.008 0.000 0.205 261 K C 2.021 178.611 176.600 -0.016 0.000 1.049 261 K CA 1.472 57.752 56.287 -0.012 0.000 0.936 261 K CB -1.177 31.315 32.500 -0.013 0.000 0.722 261 K HN 0.314 nan 8.250 nan 0.000 0.446 262 G N 1.173 109.965 108.800 -0.015 0.000 3.434 262 G HA2 0.112 4.067 3.960 -0.008 0.000 0.258 262 G HA3 0.112 4.067 3.960 -0.008 0.000 0.258 262 G C 1.226 176.120 174.900 -0.009 0.000 1.128 262 G CA 0.524 45.613 45.100 -0.019 0.000 0.792 262 G HN 0.694 nan 8.290 nan 0.000 0.539 263 K N 0.039 120.437 120.400 -0.004 0.000 2.211 263 K HA -0.055 4.260 4.320 -0.008 0.000 0.204 263 K C 1.251 177.856 176.600 0.008 0.000 1.047 263 K CA 1.126 57.415 56.287 0.003 0.000 0.935 263 K CB -0.061 32.441 32.500 0.002 0.000 0.728 263 K HN 0.038 nan 8.250 nan 0.000 0.452 264 N N 0.710 119.413 118.700 0.005 0.000 2.336 264 N HA 0.158 4.893 4.740 -0.008 0.000 0.189 264 N C -0.057 175.463 175.510 0.017 0.000 1.113 264 N CA 0.186 53.245 53.050 0.014 0.000 0.858 264 N CB 0.185 38.678 38.487 0.010 0.000 0.970 264 N HN 0.236 nan 8.380 nan 0.000 0.471 265 I N 1.835 122.407 120.570 0.004 0.000 2.471 265 I HA 0.007 4.173 4.170 -0.008 0.000 0.286 265 I C 0.412 176.538 176.117 0.014 0.000 1.079 265 I CA -0.356 60.943 61.300 -0.002 0.000 1.398 265 I CB 0.556 38.540 38.000 -0.027 0.000 1.403 265 I HN -0.322 nan 8.210 nan 0.000 0.530 266 K N 7.402 127.820 120.400 0.029 0.000 2.350 266 K HA 0.411 4.726 4.320 -0.008 0.000 0.279 266 K C -0.390 176.238 176.600 0.046 0.000 1.027 266 K CA -0.145 56.170 56.287 0.047 0.000 0.969 266 K CB 1.100 33.643 32.500 0.071 0.000 0.954 266 K HN 0.506 nan 8.250 nan 0.000 0.474 267 I N 4.588 125.182 120.570 0.041 0.000 2.330 267 I HA 0.183 4.348 4.170 -0.008 0.000 0.289 267 I C -0.134 176.010 176.117 0.045 0.000 1.001 267 I CA -0.680 60.645 61.300 0.042 0.000 1.193 267 I CB 0.909 38.917 38.000 0.014 0.000 1.345 267 I HN 0.189 nan 8.210 nan 0.000 0.461 268 I N 5.296 125.929 120.570 0.106 0.000 2.307 268 I HA 0.224 4.389 4.170 -0.008 0.000 0.289 268 I C 0.363 176.495 176.117 0.025 0.000 1.021 268 I CA -0.204 61.128 61.300 0.054 0.000 1.224 268 I CB 1.085 39.129 38.000 0.074 0.000 1.376 268 I HN 0.440 nan 8.210 nan 0.000 0.470 269 S N 6.560 122.241 115.700 -0.031 0.000 2.505 269 S HA 0.249 4.714 4.470 -0.008 0.000 0.276 269 S C 0.289 174.871 174.600 -0.030 0.000 1.274 269 S CA -0.559 57.620 58.200 -0.035 0.000 1.053 269 S CB 0.520 63.672 63.200 -0.080 0.000 0.919 269 S HN 0.365 nan 8.310 nan 0.000 0.490 270 K N 3.004 123.401 120.400 -0.004 0.000 2.285 270 K HA 0.293 4.608 4.320 -0.008 0.000 0.286 270 K C -0.541 176.068 176.600 0.015 0.000 1.072 270 K CA -0.361 55.927 56.287 0.001 0.000 0.913 270 K CB 0.461 32.983 32.500 0.037 0.000 1.067 270 K HN 0.416 nan 8.250 nan 0.000 0.479 271 I N 3.875 124.456 120.570 0.018 0.000 2.301 271 I HA 0.069 4.234 4.170 -0.008 0.000 0.292 271 I C 0.774 176.902 176.117 0.018 0.000 1.046 271 I CA 0.352 61.665 61.300 0.021 0.000 1.282 271 I CB 0.780 38.817 38.000 0.063 0.000 1.409 271 I HN 0.768 nan 8.210 nan 0.000 0.484 272 E N 4.258 124.479 120.200 0.035 0.000 2.606 272 E HA 0.076 4.421 4.350 -0.008 0.000 0.224 272 E C -0.052 176.608 176.600 0.100 0.000 0.930 272 E CA -0.061 56.396 56.400 0.096 0.000 1.125 272 E CB 0.799 30.644 29.700 0.242 0.000 1.123 272 E HN 0.752 nan 8.360 nan 0.000 0.522 273 N N -0.945 117.778 118.700 0.038 0.000 3.039 273 N HA -0.014 4.721 4.740 -0.008 0.000 0.257 273 N C 0.406 175.931 175.510 0.026 0.000 1.497 273 N CA -0.524 52.561 53.050 0.059 0.000 0.861 273 N CB 0.580 39.132 38.487 0.109 0.000 1.479 273 N HN -0.209 nan 8.380 nan 0.000 0.547 274 H N -0.094 118.964 119.070 -0.021 0.000 2.353 274 H HA -0.066 4.483 4.556 -0.011 0.000 0.300 274 H C 1.162 176.467 175.328 -0.038 0.000 1.090 274 H CA 2.344 58.376 56.048 -0.028 0.000 1.327 274 H CB 0.289 30.043 29.762 -0.012 0.000 1.383 274 H HN 0.795 nan 8.280 nan 0.000 0.508 275 E N -0.235 119.991 120.200 0.043 0.000 2.077 275 E HA -0.118 4.227 4.350 -0.008 0.000 0.193 275 E C 2.448 178.993 176.600 -0.092 0.000 0.989 275 E CA 1.010 57.396 56.400 -0.023 0.000 0.800 275 E CB -0.364 29.314 29.700 -0.037 0.000 0.746 275 E HN 0.565 nan 8.360 nan 0.000 0.452 276 G N 0.459 109.192 108.800 -0.112 0.000 2.440 276 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.218 276 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.218 276 G C 1.638 176.529 174.900 -0.014 0.000 1.154 276 G CA 1.052 46.103 45.100 -0.081 0.000 0.767 276 G HN 0.248 nan 8.290 nan 0.000 0.552 277 V N 0.529 120.391 119.914 -0.087 0.000 2.307 277 V HA -0.177 3.938 4.120 -0.008 0.000 0.245 277 V C 3.185 179.213 176.094 -0.110 0.000 1.045 277 V CA 1.988 64.216 62.300 -0.120 0.000 1.024 277 V CB -0.658 31.022 31.823 -0.238 0.000 0.651 277 V HN 0.340 nan 8.190 nan 0.000 0.449 278 R N -0.286 120.093 120.500 -0.201 0.000 2.091 278 R HA -0.034 4.301 4.340 -0.008 0.000 0.238 278 R C 1.940 178.216 176.300 -0.040 0.000 1.136 278 R CA 1.274 57.290 56.100 -0.141 0.000 0.959 278 R CB -0.724 29.493 30.300 -0.139 0.000 0.856 278 R HN 0.644 nan 8.270 nan 0.000 0.437 279 R N -0.403 120.080 120.500 -0.028 0.000 2.702 279 R HA 0.246 4.581 4.340 -0.008 0.000 0.314 279 R C 1.076 177.369 176.300 -0.011 0.000 1.152 279 R CA -0.234 55.852 56.100 -0.023 0.000 1.097 279 R CB -0.188 30.082 30.300 -0.050 0.000 1.343 279 R HN 0.267 nan 8.270 nan 0.000 0.575 280 F N 1.952 121.840 119.950 -0.103 0.000 2.134 280 F HA -0.195 4.330 4.527 -0.002 0.000 0.299 280 F C 1.480 177.231 175.800 -0.081 0.000 1.097 280 F CA 1.749 59.690 58.000 -0.099 0.000 1.264 280 F CB 0.196 39.135 39.000 -0.102 0.000 1.001 280 F HN 0.024 nan 8.300 nan 0.000 0.479 281 D N 0.411 120.781 120.400 -0.050 0.000 2.104 281 D HA -0.252 4.383 4.640 -0.008 0.000 0.194 281 D C 2.171 178.353 176.300 -0.196 0.000 0.994 281 D CA 1.882 55.809 54.000 -0.122 0.000 0.830 281 D CB -0.608 40.186 40.800 -0.010 0.000 0.959 281 D HN 0.693 nan 8.370 nan 0.000 0.452 282 E N 0.539 120.649 120.200 -0.150 0.000 2.106 282 E HA -0.117 4.228 4.350 -0.008 0.000 0.192 282 E C 2.263 178.739 176.600 -0.207 0.000 0.984 282 E CA 0.621 56.939 56.400 -0.137 0.000 0.806 282 E CB -0.448 29.200 29.700 -0.086 0.000 0.750 282 E HN 0.256 nan 8.360 nan 0.000 0.458 283 I N 0.711 121.115 120.570 -0.277 0.000 2.179 283 I HA -0.226 3.939 4.170 -0.008 0.000 0.242 283 I C 2.546 178.438 176.117 -0.375 0.000 1.088 283 I CA 0.663 61.772 61.300 -0.317 0.000 1.357 283 I CB -0.242 37.573 38.000 -0.308 0.000 1.051 283 I HN 0.186 nan 8.210 nan 0.000 0.409 284 L N 1.050 121.934 121.223 -0.565 0.000 2.012 284 L HA -0.243 4.092 4.340 -0.008 0.000 0.210 284 L C 2.555 179.271 176.870 -0.257 0.000 1.073 284 L CA 1.966 56.505 54.840 -0.502 0.000 0.748 284 L CB -0.913 40.746 42.059 -0.666 0.000 0.891 284 L HN 0.275 nan 8.230 nan 0.000 0.431 285 E N 0.123 120.200 120.200 -0.205 0.000 2.085 285 E HA -0.249 4.096 4.350 -0.008 0.000 0.194 285 E C 1.889 178.444 176.600 -0.075 0.000 0.994 285 E CA 1.635 57.972 56.400 -0.106 0.000 0.801 285 E CB -0.167 29.489 29.700 -0.074 0.000 0.743 285 E HN 0.588 nan 8.360 nan 0.000 0.453 286 A N 0.502 123.259 122.820 -0.105 0.000 2.119 286 A HA 0.064 4.379 4.320 -0.008 0.000 0.216 286 A C 1.424 178.958 177.584 -0.083 0.000 1.152 286 A CA 0.415 52.406 52.037 -0.077 0.000 0.708 286 A CB 0.044 18.900 19.000 -0.240 0.000 0.805 286 A HN 0.178 nan 8.150 nan 0.000 0.460 287 S N -0.035 115.596 115.700 -0.115 0.000 2.687 287 S HA 0.290 4.755 4.470 -0.008 0.000 0.283 287 S C 0.095 174.661 174.600 -0.056 0.000 1.170 287 S CA -0.564 57.580 58.200 -0.093 0.000 1.008 287 S CB 1.069 64.190 63.200 -0.132 0.000 1.026 287 S HN 0.395 nan 8.310 nan 0.000 0.541 288 D N 0.559 120.940 120.400 -0.032 0.000 2.323 288 D HA 0.231 4.866 4.640 -0.008 0.000 0.209 288 D C 0.833 177.103 176.300 -0.051 0.000 0.973 288 D CA 0.546 54.539 54.000 -0.012 0.000 0.874 288 D CB 0.371 41.182 40.800 0.019 0.000 0.930 288 D HN 0.640 nan 8.370 nan 0.000 0.521 289 G N -0.182 108.574 108.800 -0.073 0.000 2.342 289 G HA2 0.420 4.375 3.960 -0.008 0.000 0.297 289 G HA3 0.420 4.375 3.960 -0.008 0.000 0.297 289 G C -1.921 172.923 174.900 -0.093 0.000 1.313 289 G CA -0.610 44.426 45.100 -0.105 0.000 0.830 289 G HN -0.074 nan 8.290 nan 0.000 0.506 290 I N 0.613 121.129 120.570 -0.090 0.000 2.686 290 I HA 0.525 4.690 4.170 -0.008 0.000 0.295 290 I C -0.422 175.631 176.117 -0.108 0.000 1.114 290 I CA -0.686 60.585 61.300 -0.048 0.000 1.038 290 I CB 1.966 40.024 38.000 0.096 0.000 1.238 290 I HN 0.658 nan 8.210 nan 0.000 0.420 291 M N 5.894 125.419 119.600 -0.125 0.000 2.227 291 M HA 0.437 4.912 4.480 -0.008 0.000 0.335 291 M C -1.241 175.009 176.300 -0.083 0.000 1.053 291 M CA -0.729 54.469 55.300 -0.170 0.000 0.973 291 M CB 1.630 34.055 32.600 -0.292 0.000 1.623 291 M HN 0.268 nan 8.290 nan 0.000 0.434 292 V N 5.345 125.211 119.914 -0.080 0.000 2.326 292 V HA 0.187 4.302 4.120 -0.008 0.000 0.249 292 V C 0.670 176.732 176.094 -0.053 0.000 1.114 292 V CA -0.288 61.974 62.300 -0.063 0.000 1.028 292 V CB -0.160 31.618 31.823 -0.075 0.000 1.170 292 V HN 0.872 nan 8.190 nan 0.000 0.494 293 A N 5.930 128.730 122.820 -0.033 0.000 2.915 293 A HA 0.280 4.595 4.320 -0.008 0.000 0.292 293 A C 1.505 179.084 177.584 -0.008 0.000 1.632 293 A CA -0.290 51.739 52.037 -0.014 0.000 1.337 293 A CB -0.391 18.617 19.000 0.013 0.000 1.111 293 A HN 0.839 nan 8.150 nan 0.000 0.569 294 R N 1.468 121.959 120.500 -0.014 0.000 2.148 294 R HA -0.100 4.235 4.340 -0.008 0.000 0.227 294 R C 2.253 178.548 176.300 -0.009 0.000 1.103 294 R CA 1.165 57.258 56.100 -0.013 0.000 0.983 294 R CB -0.065 30.230 30.300 -0.009 0.000 0.874 294 R HN 0.695 nan 8.270 nan 0.000 0.451 295 G N 1.778 110.577 108.800 -0.002 0.000 2.552 295 G HA2 -0.277 3.678 3.960 -0.008 0.000 0.216 295 G HA3 -0.277 3.678 3.960 -0.008 0.000 0.216 295 G C 0.903 175.793 174.900 -0.017 0.000 1.240 295 G CA 1.065 46.162 45.100 -0.004 0.000 0.796 295 G HN 0.186 nan 8.290 nan 0.000 0.568 296 D N 0.085 120.481 120.400 -0.006 0.000 2.144 296 D HA -0.069 4.566 4.640 -0.008 0.000 0.200 296 D C 2.436 178.730 176.300 -0.010 0.000 0.978 296 D CA 0.407 54.402 54.000 -0.009 0.000 0.833 296 D CB -0.301 40.513 40.800 0.023 0.000 0.961 296 D HN 0.163 nan 8.370 nan 0.000 0.470 297 L N 1.049 122.272 121.223 -0.001 0.000 2.043 297 L HA -0.072 4.263 4.340 -0.008 0.000 0.212 297 L C 2.157 179.007 176.870 -0.034 0.000 1.075 297 L CA 1.891 56.725 54.840 -0.010 0.000 0.752 297 L CB -0.864 41.182 42.059 -0.021 0.000 0.891 297 L HN 0.062 nan 8.230 nan 0.000 0.432 298 G N -1.480 107.294 108.800 -0.044 0.000 2.744 298 G HA2 -0.075 3.880 3.960 -0.008 0.000 0.211 298 G HA3 -0.075 3.880 3.960 -0.008 0.000 0.211 298 G C 1.466 176.292 174.900 -0.124 0.000 1.143 298 G CA 0.658 45.723 45.100 -0.059 0.000 0.788 298 G HN 0.485 nan 8.290 nan 0.000 0.534 299 I N -0.265 120.201 120.570 -0.172 0.000 2.628 299 I HA 0.045 4.210 4.170 -0.008 0.000 0.255 299 I C 2.375 178.281 176.117 -0.353 0.000 1.119 299 I CA 0.421 61.498 61.300 -0.372 0.000 1.448 299 I CB 0.020 37.821 38.000 -0.332 0.000 1.133 299 I HN 0.010 nan 8.210 nan 0.000 0.438 300 E N 1.551 121.667 120.200 -0.139 0.000 2.152 300 E HA -0.005 4.340 4.350 -0.008 0.000 0.192 300 E C 0.826 177.430 176.600 0.008 0.000 0.983 300 E CA 0.816 57.199 56.400 -0.028 0.000 0.818 300 E CB 0.178 29.907 29.700 0.050 0.000 0.758 300 E HN 0.542 nan 8.360 nan 0.000 0.467 301 I N -2.142 118.423 120.570 -0.007 0.000 2.846 301 I HA 0.467 4.632 4.170 -0.008 0.000 0.307 301 I C -2.750 173.362 176.117 -0.010 0.000 1.053 301 I CA -3.017 58.295 61.300 0.021 0.000 1.050 301 I CB 2.165 40.194 38.000 0.049 0.000 1.239 301 I HN -0.362 nan 8.210 nan 0.000 0.439 302 P HA 0.014 nan 4.420 nan 0.000 0.262 302 P C 0.379 177.685 177.300 0.009 0.000 1.182 302 P CA 0.298 63.409 63.100 0.017 0.000 0.761 302 P CB 0.921 32.640 31.700 0.031 0.000 0.795 303 A N 4.980 127.806 122.820 0.010 0.000 1.972 303 A HA -0.202 4.113 4.320 -0.008 0.000 0.219 303 A C 1.809 179.428 177.584 0.058 0.000 1.169 303 A CA 1.463 53.510 52.037 0.017 0.000 0.635 303 A CB -0.863 18.145 19.000 0.013 0.000 0.810 303 A HN 0.659 nan 8.150 nan 0.000 0.446 304 E N 0.569 120.813 120.200 0.074 0.000 2.401 304 E HA -0.178 4.168 4.350 -0.008 0.000 0.199 304 E C 1.146 177.854 176.600 0.181 0.000 1.023 304 E CA 1.303 57.786 56.400 0.139 0.000 0.859 304 E CB -0.264 29.506 29.700 0.116 0.000 0.780 304 E HN 0.659 nan 8.360 nan 0.000 0.523 305 K N 0.493 120.916 120.400 0.038 0.000 2.367 305 K HA 0.142 4.457 4.320 -0.008 0.000 0.194 305 K C 1.935 178.410 176.600 -0.209 0.000 1.027 305 K CA 0.200 56.411 56.287 -0.126 0.000 1.075 305 K CB 0.609 33.051 32.500 -0.096 0.000 0.845 305 K HN -0.073 nan 8.250 nan 0.000 0.529 306 V N 1.938 121.816 119.914 -0.061 0.000 2.392 306 V HA -0.282 3.833 4.120 -0.008 0.000 0.249 306 V C 2.062 178.104 176.094 -0.086 0.000 1.059 306 V CA 1.978 64.242 62.300 -0.060 0.000 1.051 306 V CB -0.673 31.153 31.823 0.005 0.000 0.658 306 V HN 0.365 nan 8.190 nan 0.000 0.455 307 F N -0.017 119.906 119.950 -0.044 0.000 2.216 307 F HA -0.109 4.416 4.527 -0.003 0.000 0.300 307 F C 1.928 177.692 175.800 -0.061 0.000 1.085 307 F CA 1.399 59.370 58.000 -0.048 0.000 1.326 307 F CB -1.012 37.966 39.000 -0.036 0.000 1.027 307 F HN 0.077 nan 8.300 nan 0.000 0.497 308 L N 0.994 121.564 121.223 -1.089 0.000 1.994 308 L HA -0.147 4.188 4.340 -0.008 0.000 0.208 308 L C 3.062 179.708 176.870 -0.374 0.000 1.071 308 L CA 1.333 55.728 54.840 -0.741 0.000 0.745 308 L CB -1.294 40.335 42.059 -0.717 0.000 0.892 308 L HN 0.346 nan 8.230 nan 0.000 0.431 309 A N -0.486 122.142 122.820 -0.320 0.000 1.902 309 A HA -0.294 4.021 4.320 -0.008 0.000 0.217 309 A C 2.279 179.716 177.584 -0.246 0.000 1.181 309 A CA 1.967 53.846 52.037 -0.264 0.000 0.623 309 A CB -0.661 18.211 19.000 -0.213 0.000 0.818 309 A HN 0.521 nan 8.150 nan 0.000 0.443 310 Q N -0.218 119.477 119.800 -0.174 0.000 2.030 310 Q HA -0.239 4.096 4.340 -0.008 0.000 0.204 310 Q C 1.985 177.908 176.000 -0.129 0.000 0.986 310 Q CA 2.132 57.859 55.803 -0.126 0.000 0.843 310 Q CB -0.157 28.554 28.738 -0.046 0.000 0.904 310 Q HN 0.667 nan 8.270 nan 0.000 0.420 311 K N -0.134 120.204 120.400 -0.104 0.000 2.097 311 K HA -0.112 4.203 4.320 -0.008 0.000 0.205 311 K C 2.175 178.696 176.600 -0.132 0.000 1.050 311 K CA 1.257 57.496 56.287 -0.080 0.000 0.938 311 K CB -0.182 32.306 32.500 -0.019 0.000 0.718 311 K HN 0.309 nan 8.250 nan 0.000 0.442 312 M N 0.771 120.256 119.600 -0.192 0.000 2.086 312 M HA -0.165 4.310 4.480 -0.008 0.000 0.261 312 M C 1.914 178.023 176.300 -0.318 0.000 1.067 312 M CA 1.848 57.008 55.300 -0.233 0.000 1.116 312 M CB -0.264 32.173 32.600 -0.272 0.000 1.348 312 M HN 0.199 nan 8.290 nan 0.000 0.407 313 M N -0.319 119.011 119.600 -0.450 0.000 2.132 313 M HA -0.188 4.287 4.480 -0.008 0.000 0.263 313 M C 2.164 178.326 176.300 -0.231 0.000 1.065 313 M CA 1.457 56.380 55.300 -0.628 0.000 1.122 313 M CB -0.511 31.673 32.600 -0.693 0.000 1.365 313 M HN 0.251 nan 8.290 nan 0.000 0.411 314 I N 0.009 120.488 120.570 -0.152 0.000 2.226 314 I HA -0.213 3.952 4.170 -0.008 0.000 0.245 314 I C 2.609 178.697 176.117 -0.048 0.000 1.100 314 I CA 1.451 62.708 61.300 -0.071 0.000 1.374 314 I CB -0.962 37.003 38.000 -0.058 0.000 1.057 314 I HN 0.368 nan 8.210 nan 0.000 0.413 315 G N 0.734 109.494 108.800 -0.067 0.000 2.459 315 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.217 315 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.217 315 G C 1.803 176.694 174.900 -0.015 0.000 1.183 315 G CA 0.534 45.608 45.100 -0.044 0.000 0.776 315 G HN 0.291 nan 8.290 nan 0.000 0.552 316 R N -0.634 119.865 120.500 -0.003 0.000 2.096 316 R HA -0.049 4.286 4.340 -0.008 0.000 0.235 316 R C 2.696 179.064 176.300 0.113 0.000 1.127 316 R CA 1.232 57.383 56.100 0.086 0.000 0.968 316 R CB -0.686 29.736 30.300 0.203 0.000 0.861 316 R HN 0.393 nan 8.270 nan 0.000 0.440 317 C N 0.620 119.992 119.300 0.120 0.000 2.429 317 C HA -0.054 4.401 4.460 -0.008 0.000 0.277 317 C C 2.213 177.216 174.990 0.022 0.000 1.262 317 C CA 0.715 59.780 59.018 0.079 0.000 1.733 317 C CB -1.208 26.574 27.740 0.069 0.000 2.010 317 C HN 0.571 nan 8.230 nan 0.000 0.483 318 N N 0.177 118.883 118.700 0.009 0.000 2.120 318 N HA -0.190 4.545 4.740 -0.008 0.000 0.188 318 N C 2.024 177.525 175.510 -0.017 0.000 1.024 318 N CA 0.928 53.976 53.050 -0.004 0.000 0.852 318 N CB -0.276 38.209 38.487 -0.003 0.000 1.003 318 N HN 0.514 nan 8.380 nan 0.000 0.424 319 R N 1.079 121.575 120.500 -0.006 0.000 2.105 319 R HA -0.076 4.259 4.340 -0.008 0.000 0.239 319 R C 1.837 178.129 176.300 -0.015 0.000 1.135 319 R CA 1.481 57.574 56.100 -0.011 0.000 0.967 319 R CB -0.083 30.219 30.300 0.003 0.000 0.861 319 R HN 0.165 nan 8.270 nan 0.000 0.442 320 A N -0.510 122.310 122.820 -0.000 0.000 2.178 320 A HA 0.211 4.526 4.320 -0.008 0.000 0.211 320 A C 1.332 178.914 177.584 -0.004 0.000 1.157 320 A CA 0.680 52.715 52.037 -0.002 0.000 0.780 320 A CB -0.098 18.902 19.000 0.001 0.000 0.828 320 A HN 0.564 nan 8.150 nan 0.000 0.476 321 G N -0.327 108.466 108.800 -0.011 0.000 2.198 321 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.260 321 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.260 321 G C 0.033 174.976 174.900 0.072 0.000 1.025 321 G CA 0.687 45.795 45.100 0.012 0.000 0.769 321 G HN 0.566 nan 8.290 nan 0.000 0.507 322 K N 0.489 120.899 120.400 0.017 0.000 2.164 322 K HA 0.475 4.790 4.320 -0.008 0.000 0.258 322 K C -2.510 174.008 176.600 -0.136 0.000 0.951 322 K CA -2.153 54.115 56.287 -0.032 0.000 0.844 322 K CB 2.036 34.513 32.500 -0.039 0.000 1.099 322 K HN -0.045 nan 8.250 nan 0.000 0.435 323 P HA -0.002 nan 4.420 nan 0.000 0.268 323 P C -0.954 176.221 177.300 -0.208 0.000 1.205 323 P CA -0.283 62.579 63.100 -0.398 0.000 0.771 323 P CB 0.702 32.015 31.700 -0.645 0.000 0.858 324 V N 4.944 124.765 119.914 -0.155 0.000 2.709 324 V HA 0.507 4.622 4.120 -0.008 0.000 0.308 324 V C -0.814 175.211 176.094 -0.116 0.000 1.062 324 V CA -0.928 61.309 62.300 -0.105 0.000 0.901 324 V CB 1.456 33.250 31.823 -0.048 0.000 1.003 324 V HN 0.293 nan 8.190 nan 0.000 0.425 325 I N 6.182 126.669 120.570 -0.139 0.000 2.404 325 I HA 0.452 4.617 4.170 -0.008 0.000 0.293 325 I C -0.141 175.909 176.117 -0.111 0.000 0.992 325 I CA -0.382 60.831 61.300 -0.144 0.000 1.149 325 I CB 1.605 39.455 38.000 -0.251 0.000 1.315 325 I HN 0.632 nan 8.210 nan 0.000 0.446 326 C N 6.234 125.489 119.300 -0.075 0.000 2.330 326 C HA 0.879 5.334 4.460 -0.008 0.000 0.344 326 C C 0.306 175.268 174.990 -0.047 0.000 1.273 326 C CA -0.077 58.908 59.018 -0.054 0.000 1.879 326 C CB -0.283 27.439 27.740 -0.031 0.000 2.376 326 C HN 0.883 nan 8.230 nan 0.000 0.534 327 A N 4.376 127.171 122.820 -0.042 0.000 2.475 327 A HA 0.899 5.214 4.320 -0.008 0.000 0.301 327 A C -0.253 177.326 177.584 -0.008 0.000 1.059 327 A CA -0.157 51.863 52.037 -0.028 0.000 0.710 327 A CB 1.144 20.115 19.000 -0.049 0.000 1.288 327 A HN 1.405 nan 8.150 nan 0.000 0.408 328 T N 1.602 116.161 114.554 0.008 0.000 0.660 328 T HA -0.072 4.273 4.350 -0.008 0.000 0.762 328 T C 0.029 174.739 174.700 0.017 0.000 0.990 328 T CA 0.595 62.705 62.100 0.016 0.000 4.021 328 T CB -1.342 67.534 68.868 0.013 0.000 2.273 328 T HN 1.533 nan 8.240 nan 0.000 0.396 329 Q N 0.293 120.106 119.800 0.023 0.000 2.481 329 Q HA -0.261 4.074 4.340 -0.008 0.000 0.258 329 Q C 1.558 177.570 176.000 0.020 0.000 0.961 329 Q CA 1.444 57.261 55.803 0.022 0.000 1.121 329 Q CB -1.105 27.644 28.738 0.018 0.000 1.503 329 Q HN 0.839 nan 8.270 nan 0.000 0.544 330 M N -0.503 119.109 119.600 0.020 0.000 2.117 330 M HA -0.122 4.353 4.480 -0.008 0.000 0.262 330 M C 1.196 177.507 176.300 0.018 0.000 1.065 330 M CA 1.554 56.864 55.300 0.017 0.000 1.114 330 M CB 0.092 32.703 32.600 0.018 0.000 1.361 330 M HN 0.259 nan 8.290 nan 0.000 0.408 331 L N -0.536 120.702 121.223 0.024 0.000 3.186 331 L HA 0.167 4.502 4.340 -0.008 0.000 0.292 331 L C 1.126 178.014 176.870 0.030 0.000 1.303 331 L CA -0.373 54.482 54.840 0.024 0.000 0.940 331 L CB 0.295 42.371 42.059 0.029 0.000 1.358 331 L HN 0.063 nan 8.230 nan 0.000 0.581 332 E N 1.324 121.540 120.200 0.027 0.000 2.097 332 E HA -0.241 4.104 4.350 -0.008 0.000 0.196 332 E C 2.182 178.804 176.600 0.036 0.000 1.000 332 E CA 2.094 58.513 56.400 0.032 0.000 0.804 332 E CB 0.187 29.903 29.700 0.026 0.000 0.740 332 E HN 0.501 nan 8.360 nan 0.000 0.454 333 S N -0.450 115.266 115.700 0.028 0.000 2.442 333 S HA -0.166 4.299 4.470 -0.008 0.000 0.236 333 S C 1.869 176.492 174.600 0.039 0.000 1.007 333 S CA 1.228 59.444 58.200 0.027 0.000 0.965 333 S CB -0.385 62.822 63.200 0.011 0.000 0.773 333 S HN 0.322 nan 8.310 nan 0.000 0.504 334 M N 0.563 120.188 119.600 0.043 0.000 2.630 334 M HA 0.185 4.660 4.480 -0.008 0.000 0.254 334 M C 1.568 177.961 176.300 0.156 0.000 1.092 334 M CA 0.579 55.920 55.300 0.069 0.000 1.087 334 M CB -0.580 32.050 32.600 0.050 0.000 1.453 334 M HN 0.351 nan 8.290 nan 0.000 0.509 335 I N 0.532 121.171 120.570 0.115 0.000 2.286 335 I HA -0.309 3.856 4.170 -0.008 0.000 0.248 335 I C 2.033 178.241 176.117 0.151 0.000 1.115 335 I CA 1.573 62.941 61.300 0.113 0.000 1.392 335 I CB -0.166 37.875 38.000 0.069 0.000 1.065 335 I HN 0.316 nan 8.210 nan 0.000 0.418 336 K N -0.266 120.229 120.400 0.158 0.000 2.370 336 K HA 0.203 4.518 4.320 -0.008 0.000 0.194 336 K C 0.183 176.951 176.600 0.280 0.000 1.070 336 K CA 0.248 56.642 56.287 0.178 0.000 0.998 336 K CB 0.587 33.145 32.500 0.097 0.000 0.911 336 K HN 0.140 nan 8.250 nan 0.000 0.533 337 K N 0.886 121.382 120.400 0.160 0.000 2.385 337 K HA 0.222 4.537 4.320 -0.008 0.000 0.248 337 K C -2.381 173.913 176.600 -0.510 0.000 0.955 337 K CA -1.999 54.237 56.287 -0.085 0.000 0.816 337 K CB 2.068 34.531 32.500 -0.061 0.000 1.250 337 K HN -0.271 nan 8.250 nan 0.000 0.434 338 P HA -0.016 nan 4.420 nan 0.000 0.241 338 P C -0.175 176.895 177.300 -0.384 0.000 1.191 338 P CA 0.166 62.661 63.100 -1.007 0.000 0.771 338 P CB 0.529 31.709 31.700 -0.866 0.000 0.929 339 R N 0.332 120.686 120.500 -0.244 0.000 2.744 339 R HA 0.594 4.929 4.340 -0.008 0.000 0.279 339 R C -2.629 173.621 176.300 -0.083 0.000 0.977 339 R CA -1.724 54.301 56.100 -0.125 0.000 0.906 339 R CB 1.145 31.389 30.300 -0.094 0.000 1.197 339 R HN 0.144 nan 8.270 nan 0.000 0.463 340 P HA 0.242 nan 4.420 nan 0.000 0.278 340 P C -0.145 177.141 177.300 -0.023 0.000 1.266 340 P CA -0.350 62.734 63.100 -0.026 0.000 0.807 340 P CB 0.594 32.287 31.700 -0.013 0.000 1.094 341 T N -0.946 113.600 114.554 -0.014 0.000 2.766 341 T HA 0.171 4.516 4.350 -0.008 0.000 0.295 341 T C 1.441 176.134 174.700 -0.012 0.000 1.024 341 T CA -0.539 61.553 62.100 -0.013 0.000 1.018 341 T CB 0.374 69.237 68.868 -0.008 0.000 1.002 341 T HN 0.197 nan 8.240 nan 0.000 0.532 342 R N 0.917 121.409 120.500 -0.013 0.000 2.115 342 R HA 0.081 4.416 4.340 -0.008 0.000 0.226 342 R C 2.637 178.929 176.300 -0.013 0.000 1.100 342 R CA 1.312 57.403 56.100 -0.014 0.000 0.980 342 R CB -1.748 28.543 30.300 -0.015 0.000 0.875 342 R HN 0.849 nan 8.270 nan 0.000 0.445 343 A N 1.322 124.135 122.820 -0.012 0.000 1.930 343 A HA -0.156 4.159 4.320 -0.008 0.000 0.217 343 A C 2.011 179.590 177.584 -0.008 0.000 1.175 343 A CA 1.303 53.332 52.037 -0.013 0.000 0.627 343 A CB -0.241 18.752 19.000 -0.012 0.000 0.815 343 A HN 0.339 nan 8.150 nan 0.000 0.443 344 E N -0.628 119.570 120.200 -0.005 0.000 2.072 344 E HA -0.062 4.283 4.350 -0.008 0.000 0.191 344 E C 2.181 178.781 176.600 0.000 0.000 0.985 344 E CA 0.716 57.116 56.400 0.000 0.000 0.801 344 E CB -0.386 29.316 29.700 0.003 0.000 0.750 344 E HN 0.585 nan 8.360 nan 0.000 0.452 345 G N 0.711 109.509 108.800 -0.003 0.000 2.446 345 G HA2 -0.353 3.602 3.960 -0.008 0.000 0.217 345 G HA3 -0.353 3.602 3.960 -0.008 0.000 0.217 345 G C 1.652 176.550 174.900 -0.003 0.000 1.168 345 G CA 1.129 46.227 45.100 -0.004 0.000 0.771 345 G HN 0.309 nan 8.290 nan 0.000 0.551 346 S N 0.417 116.113 115.700 -0.006 0.000 2.356 346 S HA -0.187 4.278 4.470 -0.008 0.000 0.223 346 S C 2.098 176.696 174.600 -0.003 0.000 1.032 346 S CA 2.062 60.258 58.200 -0.007 0.000 1.005 346 S CB -0.505 62.687 63.200 -0.014 0.000 0.867 346 S HN 0.408 nan 8.310 nan 0.000 0.449 347 D N 0.201 120.600 120.400 -0.002 0.000 2.123 347 D HA -0.092 4.543 4.640 -0.008 0.000 0.196 347 D C 1.896 178.200 176.300 0.007 0.000 0.992 347 D CA 1.515 55.516 54.000 0.002 0.000 0.833 347 D CB -0.319 40.484 40.800 0.004 0.000 0.954 347 D HN 0.317 nan 8.370 nan 0.000 0.455 348 V N 0.697 120.616 119.914 0.008 0.000 2.295 348 V HA -0.207 3.908 4.120 -0.008 0.000 0.246 348 V C 2.591 178.692 176.094 0.012 0.000 1.049 348 V CA 1.822 64.129 62.300 0.011 0.000 1.024 348 V CB -1.007 30.823 31.823 0.012 0.000 0.648 348 V HN 0.344 nan 8.190 nan 0.000 0.447 349 A N 0.235 123.061 122.820 0.010 0.000 1.902 349 A HA -0.230 4.085 4.320 -0.008 0.000 0.217 349 A C 2.081 179.679 177.584 0.022 0.000 1.181 349 A CA 2.017 54.063 52.037 0.015 0.000 0.623 349 A CB -0.646 18.361 19.000 0.012 0.000 0.818 349 A HN 0.590 nan 8.150 nan 0.000 0.443 350 N N 0.151 118.862 118.700 0.019 0.000 2.331 350 N HA -0.049 4.686 4.740 -0.008 0.000 0.180 350 N C 1.885 177.407 175.510 0.021 0.000 1.019 350 N CA 1.209 54.272 53.050 0.023 0.000 0.881 350 N CB -0.376 38.120 38.487 0.015 0.000 0.972 350 N HN 0.477 nan 8.380 nan 0.000 0.435 351 A N 0.815 123.645 122.820 0.016 0.000 1.902 351 A HA -0.086 4.229 4.320 -0.008 0.000 0.217 351 A C 2.503 180.094 177.584 0.012 0.000 1.181 351 A CA 1.243 53.286 52.037 0.010 0.000 0.623 351 A CB -0.709 18.294 19.000 0.005 0.000 0.818 351 A HN 0.090 nan 8.150 nan 0.000 0.443 352 V N 0.097 120.023 119.914 0.019 0.000 2.307 352 V HA -0.239 3.876 4.120 -0.008 0.000 0.245 352 V C 2.548 178.661 176.094 0.031 0.000 1.045 352 V CA 1.916 64.232 62.300 0.026 0.000 1.024 352 V CB -0.785 31.056 31.823 0.031 0.000 0.651 352 V HN 0.568 nan 8.190 nan 0.000 0.449 353 L N -0.168 121.078 121.223 0.038 0.000 2.131 353 L HA -0.187 4.148 4.340 -0.008 0.000 0.210 353 L C 2.286 179.174 176.870 0.030 0.000 1.092 353 L CA 1.361 56.231 54.840 0.049 0.000 0.759 353 L CB -0.734 41.370 42.059 0.075 0.000 0.903 353 L HN 0.337 nan 8.230 nan 0.000 0.435 354 D N 0.017 120.428 120.400 0.018 0.000 2.178 354 D HA -0.084 4.551 4.640 -0.008 0.000 0.201 354 D C 1.704 178.002 176.300 -0.003 0.000 0.980 354 D CA 1.564 55.565 54.000 0.003 0.000 0.842 354 D CB 0.090 40.890 40.800 0.000 0.000 0.948 354 D HN 0.436 nan 8.370 nan 0.000 0.472 355 G N -0.822 107.981 108.800 0.006 0.000 2.198 355 G HA2 -0.053 3.902 3.960 -0.008 0.000 0.156 355 G HA3 -0.053 3.902 3.960 -0.008 0.000 0.156 355 G C 0.346 175.248 174.900 0.003 0.000 1.012 355 G CA 0.075 45.180 45.100 0.009 0.000 0.692 355 G HN 0.531 nan 8.290 nan 0.000 0.492 356 A N 0.599 123.417 122.820 -0.003 0.000 2.520 356 A HA 0.476 4.791 4.320 -0.008 0.000 0.245 356 A C 1.236 178.815 177.584 -0.008 0.000 1.072 356 A CA 0.970 52.997 52.037 -0.016 0.000 0.761 356 A CB 0.203 19.192 19.000 -0.018 0.000 1.004 356 A HN 0.291 nan 8.150 nan 0.000 0.499 357 D N 0.874 121.256 120.400 -0.031 0.000 2.149 357 D HA -0.034 4.601 4.640 -0.008 0.000 0.201 357 D C 0.179 176.473 176.300 -0.009 0.000 0.972 357 D CA 1.299 55.284 54.000 -0.025 0.000 0.835 357 D CB 0.131 40.872 40.800 -0.098 0.000 0.966 357 D HN 0.566 nan 8.370 nan 0.000 0.476 358 C N 0.548 119.830 119.300 -0.031 0.000 2.802 358 C HA 0.627 5.082 4.460 -0.008 0.000 0.307 358 C C -0.082 174.897 174.990 -0.019 0.000 1.222 358 C CA -1.042 57.967 59.018 -0.014 0.000 1.580 358 C CB 1.982 29.706 27.740 -0.025 0.000 2.119 358 C HN 0.168 nan 8.230 nan 0.000 0.479 359 I N 0.084 120.654 120.570 -0.000 0.000 2.740 359 I HA 0.810 4.975 4.170 -0.008 0.000 0.303 359 I C -0.854 175.268 176.117 0.009 0.000 1.044 359 I CA -0.828 60.473 61.300 0.001 0.000 1.064 359 I CB 1.797 39.805 38.000 0.014 0.000 1.249 359 I HN 0.694 nan 8.210 nan 0.000 0.433 360 M N 4.460 124.066 119.600 0.009 0.000 2.591 360 M HA 0.646 5.122 4.480 -0.008 0.000 0.306 360 M C -2.060 174.262 176.300 0.037 0.000 1.190 360 M CA -0.699 54.617 55.300 0.027 0.000 0.889 360 M CB 2.759 35.368 32.600 0.014 0.000 1.728 360 M HN 0.632 nan 8.290 nan 0.000 0.458 361 L N 1.785 123.040 121.223 0.053 0.000 2.385 361 L HA 0.546 4.881 4.340 -0.008 0.000 0.273 361 L C -0.329 176.582 176.870 0.069 0.000 0.990 361 L CA -0.304 54.570 54.840 0.056 0.000 0.821 361 L CB 2.228 44.320 42.059 0.055 0.000 1.279 361 L HN 0.790 nan 8.230 nan 0.000 0.412 362 S N 0.979 116.719 115.700 0.066 0.000 3.200 362 S HA 0.179 4.644 4.470 -0.008 0.000 0.173 362 S C 1.604 176.246 174.600 0.071 0.000 0.768 362 S CA 0.373 58.619 58.200 0.076 0.000 1.018 362 S CB -0.242 63.002 63.200 0.072 0.000 0.769 362 S HN 0.871 nan 8.310 nan 0.000 0.736 363 G N 1.287 110.125 108.800 0.063 0.000 2.475 363 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.220 363 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.220 363 G C 1.010 175.944 174.900 0.056 0.000 1.125 363 G CA 1.352 46.485 45.100 0.055 0.000 0.755 363 G HN 0.555 nan 8.290 nan 0.000 0.565 364 E N -0.035 120.201 120.200 0.060 0.000 2.118 364 E HA -0.100 4.245 4.350 -0.008 0.000 0.195 364 E C 2.734 179.375 176.600 0.068 0.000 0.992 364 E CA 1.838 58.278 56.400 0.068 0.000 0.804 364 E CB -0.223 29.517 29.700 0.065 0.000 0.741 364 E HN 0.629 nan 8.360 nan 0.000 0.458 365 T N -3.141 111.451 114.554 0.063 0.000 2.990 365 T HA 0.409 4.754 4.350 -0.008 0.000 0.249 365 T C 1.901 176.635 174.700 0.056 0.000 1.039 365 T CA 0.196 62.331 62.100 0.059 0.000 1.036 365 T CB 0.235 69.138 68.868 0.057 0.000 0.994 365 T HN 0.134 nan 8.240 nan 0.000 0.489 366 A N 2.562 125.420 122.820 0.063 0.000 1.854 366 A HA 0.166 4.481 4.320 -0.008 0.000 0.214 366 A C 2.188 179.803 177.584 0.052 0.000 1.192 366 A CA 1.137 53.216 52.037 0.069 0.000 0.611 366 A CB -0.206 18.844 19.000 0.083 0.000 0.832 366 A HN 0.502 nan 8.150 nan 0.000 0.442 367 K N -1.511 118.913 120.400 0.039 0.000 2.502 367 K HA 0.212 4.527 4.320 -0.008 0.000 0.211 367 K C 1.001 177.605 176.600 0.008 0.000 1.259 367 K CA 0.287 56.586 56.287 0.020 0.000 0.983 367 K CB 0.707 33.215 32.500 0.014 0.000 1.054 367 K HN 0.367 nan 8.250 nan 0.000 0.572 368 G N 1.058 109.870 108.800 0.020 0.000 2.651 368 G HA2 -0.033 3.922 3.960 -0.008 0.000 0.260 368 G HA3 -0.033 3.922 3.960 -0.008 0.000 0.260 368 G C -0.069 174.806 174.900 -0.042 0.000 1.216 368 G CA -0.262 44.849 45.100 0.017 0.000 0.913 368 G HN -0.019 nan 8.290 nan 0.000 0.535 369 D N -1.150 119.187 120.400 -0.106 0.000 2.348 369 D HA 0.033 4.668 4.640 -0.008 0.000 0.211 369 D C -0.129 175.778 176.300 -0.655 0.000 0.998 369 D CA 0.971 54.739 54.000 -0.388 0.000 0.873 369 D CB 0.244 40.729 40.800 -0.525 0.000 0.925 369 D HN 0.381 nan 8.370 nan 0.000 0.524 370 Y N -0.226 120.085 120.300 0.018 0.000 2.473 370 Y HA 0.223 4.768 4.550 -0.008 0.000 0.345 370 Y C -1.683 174.230 175.900 0.021 0.000 0.932 370 Y CA -1.761 56.350 58.100 0.018 0.000 1.124 370 Y CB 1.253 39.724 38.460 0.017 0.000 1.162 370 Y HN -0.103 nan 8.280 nan 0.000 0.629 371 P HA -0.158 nan 4.420 nan 0.000 0.215 371 P C 1.451 178.799 177.300 0.080 0.000 1.157 371 P CA 1.450 64.597 63.100 0.077 0.000 0.863 371 P CB 0.654 32.380 31.700 0.044 0.000 0.787 372 L N -0.585 120.685 121.223 0.078 0.000 2.056 372 L HA -0.147 4.188 4.340 -0.008 0.000 0.207 372 L C 2.598 179.513 176.870 0.076 0.000 1.078 372 L CA 1.594 56.474 54.840 0.065 0.000 0.749 372 L CB -1.142 40.952 42.059 0.058 0.000 0.901 372 L HN -0.070 nan 8.230 nan 0.000 0.433 373 E N 0.560 120.826 120.200 0.109 0.000 2.110 373 E HA -0.189 4.156 4.350 -0.008 0.000 0.193 373 E C 2.278 178.921 176.600 0.071 0.000 0.988 373 E CA 1.393 57.846 56.400 0.089 0.000 0.804 373 E CB -0.322 29.435 29.700 0.096 0.000 0.745 373 E HN 0.447 nan 8.360 nan 0.000 0.458 374 A N 0.368 123.240 122.820 0.086 0.000 1.902 374 A HA -0.151 4.164 4.320 -0.008 0.000 0.217 374 A C 2.455 180.076 177.584 0.062 0.000 1.181 374 A CA 1.427 53.506 52.037 0.069 0.000 0.623 374 A CB -0.671 18.375 19.000 0.077 0.000 0.818 374 A HN 0.154 nan 8.150 nan 0.000 0.443 375 V N -0.070 119.879 119.914 0.060 0.000 2.358 375 V HA -0.261 3.854 4.120 -0.008 0.000 0.246 375 V C 2.602 178.739 176.094 0.072 0.000 1.047 375 V CA 2.240 64.572 62.300 0.053 0.000 1.035 375 V CB -0.856 30.985 31.823 0.030 0.000 0.658 375 V HN 0.521 nan 8.190 nan 0.000 0.452 376 R N -0.770 119.771 120.500 0.068 0.000 2.096 376 R HA -0.171 4.164 4.340 -0.008 0.000 0.235 376 R C 2.227 178.599 176.300 0.121 0.000 1.127 376 R CA 1.804 57.961 56.100 0.095 0.000 0.968 376 R CB -0.420 29.921 30.300 0.069 0.000 0.861 376 R HN 0.396 nan 8.270 nan 0.000 0.440 377 M N 0.892 120.538 119.600 0.078 0.000 2.156 377 M HA -0.126 4.349 4.480 -0.008 0.000 0.264 377 M C 1.877 178.210 176.300 0.056 0.000 1.067 377 M CA 1.720 57.053 55.300 0.055 0.000 1.131 377 M CB -0.075 32.544 32.600 0.032 0.000 1.368 377 M HN 0.028 nan 8.290 nan 0.000 0.416 378 Q N -1.325 118.515 119.800 0.067 0.000 2.096 378 Q HA -0.265 4.070 4.340 -0.008 0.000 0.204 378 Q C 2.133 178.180 176.000 0.078 0.000 0.982 378 Q CA 2.067 57.907 55.803 0.061 0.000 0.850 378 Q CB -0.555 28.219 28.738 0.060 0.000 0.901 378 Q HN 0.728 nan 8.270 nan 0.000 0.422 379 H N 0.734 119.817 119.070 0.022 0.000 2.290 379 H HA -0.117 4.434 4.556 -0.008 0.000 0.298 379 H C 1.881 177.227 175.328 0.029 0.000 1.087 379 H CA 1.793 57.857 56.048 0.027 0.000 1.291 379 H CB -0.287 29.490 29.762 0.025 0.000 1.369 379 H HN 0.110 nan 8.280 nan 0.000 0.492 380 L N -0.371 120.802 121.223 -0.083 0.000 2.046 380 L HA -0.144 4.191 4.340 -0.008 0.000 0.208 380 L C 2.627 179.432 176.870 -0.109 0.000 1.077 380 L CA 1.425 56.184 54.840 -0.136 0.000 0.747 380 L CB -0.373 41.681 42.059 -0.007 0.000 0.896 380 L HN 0.346 nan 8.230 nan 0.000 0.432 381 I N -0.244 120.296 120.570 -0.049 0.000 2.202 381 I HA -0.250 3.915 4.170 -0.008 0.000 0.242 381 I C 2.839 178.934 176.117 -0.036 0.000 1.091 381 I CA 1.057 62.339 61.300 -0.030 0.000 1.368 381 I CB -0.527 37.469 38.000 -0.007 0.000 1.058 381 I HN 0.182 nan 8.210 nan 0.000 0.410 382 A N 0.953 123.750 122.820 -0.039 0.000 1.883 382 A HA -0.281 4.034 4.320 -0.008 0.000 0.217 382 A C 2.442 180.001 177.584 -0.043 0.000 1.186 382 A CA 2.101 54.125 52.037 -0.023 0.000 0.624 382 A CB -0.726 18.275 19.000 0.001 0.000 0.822 382 A HN 0.358 nan 8.150 nan 0.000 0.444 383 R N -0.552 119.875 120.500 -0.122 0.000 2.081 383 R HA -0.142 4.193 4.340 -0.008 0.000 0.235 383 R C 2.059 178.328 176.300 -0.051 0.000 1.131 383 R CA 1.603 57.634 56.100 -0.116 0.000 0.960 383 R CB -0.202 29.953 30.300 -0.242 0.000 0.856 383 R HN 0.533 nan 8.270 nan 0.000 0.436 384 E N 0.229 120.399 120.200 -0.051 0.000 2.077 384 E HA -0.184 4.161 4.350 -0.008 0.000 0.193 384 E C 1.912 178.519 176.600 0.011 0.000 0.989 384 E CA 1.373 57.763 56.400 -0.017 0.000 0.800 384 E CB -0.261 29.427 29.700 -0.021 0.000 0.746 384 E HN 0.479 nan 8.360 nan 0.000 0.452 385 A N 1.402 124.229 122.820 0.012 0.000 1.930 385 A HA -0.206 4.109 4.320 -0.008 0.000 0.217 385 A C 2.026 179.645 177.584 0.058 0.000 1.175 385 A CA 1.531 53.589 52.037 0.035 0.000 0.627 385 A CB -0.448 18.570 19.000 0.029 0.000 0.815 385 A HN 0.204 nan 8.150 nan 0.000 0.443 386 E N -0.159 120.075 120.200 0.058 0.000 2.110 386 E HA -0.105 4.240 4.350 -0.008 0.000 0.193 386 E C 2.233 178.923 176.600 0.151 0.000 0.988 386 E CA 0.999 57.456 56.400 0.096 0.000 0.804 386 E CB -0.291 29.459 29.700 0.084 0.000 0.745 386 E HN 0.624 nan 8.360 nan 0.000 0.458 387 A N 1.147 124.039 122.820 0.119 0.000 1.972 387 A HA -0.043 4.272 4.320 -0.008 0.000 0.219 387 A C 2.241 179.932 177.584 0.178 0.000 1.169 387 A CA 1.478 53.603 52.037 0.148 0.000 0.635 387 A CB -0.357 18.694 19.000 0.084 0.000 0.810 387 A HN 0.270 nan 8.150 nan 0.000 0.446 388 A N -0.862 122.040 122.820 0.136 0.000 2.251 388 A HA 0.396 4.711 4.320 -0.008 0.000 0.209 388 A C 0.776 178.523 177.584 0.271 0.000 1.187 388 A CA -0.293 51.838 52.037 0.157 0.000 0.823 388 A CB -0.427 18.618 19.000 0.076 0.000 0.846 388 A HN 0.449 nan 8.150 nan 0.000 0.486 389 I N -0.252 120.399 120.570 0.135 0.000 2.692 389 I HA -0.079 4.086 4.170 -0.008 0.000 0.284 389 I C 0.301 176.375 176.117 -0.072 0.000 1.159 389 I CA -0.016 61.259 61.300 -0.041 0.000 1.423 389 I CB 0.460 38.246 38.000 -0.358 0.000 1.380 389 I HN 0.347 nan 8.210 nan 0.000 0.580 390 Y N 6.431 126.553 120.300 -0.297 0.000 2.724 390 Y HA 0.158 4.703 4.550 -0.008 0.000 0.332 390 Y C 1.063 176.825 175.900 -0.230 0.000 1.276 390 Y CA -0.608 57.207 58.100 -0.474 0.000 1.597 390 Y CB -0.631 37.518 38.460 -0.518 0.000 1.584 390 Y HN 0.525 nan 8.280 nan 0.000 0.478 391 H N 1.526 120.526 119.070 -0.115 0.000 2.421 391 H HA -0.179 4.373 4.556 -0.006 0.000 0.298 391 H C 1.955 177.048 175.328 -0.392 0.000 1.087 391 H CA 1.827 57.782 56.048 -0.155 0.000 1.330 391 H CB 0.127 29.865 29.762 -0.041 0.000 1.388 391 H HN 0.571 nan 8.280 nan 0.000 0.526 392 L N 0.838 121.781 121.223 -0.467 0.000 1.978 392 L HA -0.292 4.043 4.340 -0.008 0.000 0.218 392 L C 2.390 178.976 176.870 -0.473 0.000 1.075 392 L CA 2.028 56.553 54.840 -0.524 0.000 0.767 392 L CB -0.684 41.013 42.059 -0.604 0.000 0.890 392 L HN 0.328 nan 8.230 nan 0.000 0.434 393 Q N -1.527 117.841 119.800 -0.719 0.000 2.083 393 Q HA -0.195 4.140 4.340 -0.008 0.000 0.198 393 Q C 2.243 178.139 176.000 -0.174 0.000 0.969 393 Q CA 1.560 57.153 55.803 -0.351 0.000 0.838 393 Q CB -0.217 28.398 28.738 -0.205 0.000 0.900 393 Q HN 0.496 nan 8.270 nan 0.000 0.436 394 L N 0.303 121.440 121.223 -0.144 0.000 1.989 394 L HA -0.170 4.165 4.340 -0.008 0.000 0.211 394 L C 2.036 178.948 176.870 0.070 0.000 1.071 394 L CA 1.944 56.774 54.840 -0.017 0.000 0.749 394 L CB -0.948 41.118 42.059 0.011 0.000 0.890 394 L HN 0.393 nan 8.230 nan 0.000 0.431 395 F N 0.145 120.057 119.950 -0.063 0.000 2.134 395 F HA -0.212 4.309 4.527 -0.009 0.000 0.299 395 F C 2.421 178.211 175.800 -0.016 0.000 1.097 395 F CA 1.757 59.760 58.000 0.006 0.000 1.264 395 F CB -0.073 38.867 39.000 -0.098 0.000 1.001 395 F HN 0.228 nan 8.300 nan 0.000 0.479 396 E N 0.155 120.242 120.200 -0.189 0.000 2.070 396 E HA -0.270 4.075 4.350 -0.008 0.000 0.197 396 E C 2.095 178.570 176.600 -0.208 0.000 1.004 396 E CA 1.909 58.161 56.400 -0.247 0.000 0.805 396 E CB -0.144 29.465 29.700 -0.152 0.000 0.744 396 E HN 0.603 nan 8.360 nan 0.000 0.451 397 E N 0.212 120.336 120.200 -0.127 0.000 2.072 397 E HA -0.149 4.196 4.350 -0.008 0.000 0.190 397 E C 2.314 178.875 176.600 -0.065 0.000 0.982 397 E CA 0.575 56.926 56.400 -0.082 0.000 0.803 397 E CB -0.046 29.622 29.700 -0.053 0.000 0.755 397 E HN 0.249 nan 8.360 nan 0.000 0.453 398 L N 0.750 121.950 121.223 -0.039 0.000 2.042 398 L HA -0.222 4.113 4.340 -0.008 0.000 0.210 398 L C 2.638 179.534 176.870 0.043 0.000 1.076 398 L CA 1.288 56.149 54.840 0.035 0.000 0.749 398 L CB -0.382 41.776 42.059 0.164 0.000 0.893 398 L HN 0.074 nan 8.230 nan 0.000 0.432 399 R N -0.301 120.107 120.500 -0.153 0.000 2.070 399 R HA -0.156 4.179 4.340 -0.008 0.000 0.232 399 R C 2.457 178.701 176.300 -0.095 0.000 1.138 399 R CA 1.464 57.444 56.100 -0.201 0.000 0.936 399 R CB -0.360 29.655 30.300 -0.476 0.000 0.839 399 R HN 0.278 nan 8.270 nan 0.000 0.429 400 R N 0.540 120.975 120.500 -0.108 0.000 2.117 400 R HA -0.127 4.208 4.340 -0.008 0.000 0.243 400 R C 2.054 178.336 176.300 -0.029 0.000 1.143 400 R CA 1.342 57.403 56.100 -0.064 0.000 0.968 400 R CB -0.271 29.991 30.300 -0.064 0.000 0.863 400 R HN 0.234 nan 8.270 nan 0.000 0.444 401 L N 0.118 121.331 121.223 -0.017 0.000 2.591 401 L HA 0.189 4.524 4.340 -0.008 0.000 0.228 401 L C 0.610 177.495 176.870 0.026 0.000 1.133 401 L CA -0.524 54.316 54.840 0.000 0.000 0.880 401 L CB 0.112 42.168 42.059 -0.005 0.000 1.033 401 L HN 0.038 nan 8.230 nan 0.000 0.450 402 A N 1.413 124.266 122.820 0.055 0.000 2.438 402 A HA 0.390 4.705 4.320 -0.008 0.000 0.280 402 A C -2.079 175.547 177.584 0.070 0.000 1.160 402 A CA -1.068 51.037 52.037 0.112 0.000 0.821 402 A CB -0.658 18.472 19.000 0.216 0.000 1.101 402 A HN -0.017 nan 8.150 nan 0.000 0.515 403 P HA 0.111 nan 4.420 nan 0.000 0.265 403 P C -0.559 176.769 177.300 0.047 0.000 1.193 403 P CA 0.095 63.222 63.100 0.044 0.000 0.765 403 P CB 0.248 31.973 31.700 0.041 0.000 0.823 404 I N 3.318 123.907 120.570 0.031 0.000 2.421 404 I HA 0.189 4.354 4.170 -0.008 0.000 0.291 404 I C 1.154 177.289 176.117 0.029 0.000 1.089 404 I CA 0.795 62.111 61.300 0.027 0.000 1.354 404 I CB -0.223 37.787 38.000 0.016 0.000 1.413 404 I HN 0.374 nan 8.210 nan 0.000 0.513 405 T N 1.096 115.672 114.554 0.037 0.000 2.887 405 T HA 0.666 5.011 4.350 -0.008 0.000 0.292 405 T C 0.799 175.521 174.700 0.036 0.000 1.087 405 T CA -0.211 61.910 62.100 0.036 0.000 1.009 405 T CB 1.428 70.322 68.868 0.043 0.000 1.203 405 T HN 0.422 nan 8.240 nan 0.000 0.518 406 S N -0.510 115.211 115.700 0.035 0.000 2.603 406 S HA 0.187 4.652 4.470 -0.008 0.000 0.220 406 S C 0.743 175.371 174.600 0.046 0.000 0.967 406 S CA -0.086 58.135 58.200 0.035 0.000 0.920 406 S CB -0.488 62.730 63.200 0.030 0.000 0.773 406 S HN 0.807 nan 8.310 nan 0.000 0.529 407 D N 1.934 122.365 120.400 0.052 0.000 2.382 407 D HA 0.156 4.791 4.640 -0.008 0.000 0.259 407 D C -1.635 174.708 176.300 0.071 0.000 1.224 407 D CA -1.868 52.169 54.000 0.062 0.000 0.894 407 D CB 1.414 42.250 40.800 0.061 0.000 1.127 407 D HN 0.039 nan 8.370 nan 0.000 0.487 408 P HA -0.124 nan 4.420 nan 0.000 0.216 408 P C 1.350 178.709 177.300 0.099 0.000 1.153 408 P CA 1.555 64.714 63.100 0.097 0.000 0.848 408 P CB -0.055 31.728 31.700 0.139 0.000 0.787 409 T N -2.084 112.529 114.554 0.098 0.000 2.720 409 T HA -0.177 4.168 4.350 -0.008 0.000 0.268 409 T C 1.719 176.471 174.700 0.087 0.000 1.037 409 T CA 1.279 63.429 62.100 0.083 0.000 1.144 409 T CB -1.022 67.876 68.868 0.051 0.000 0.864 409 T HN 0.204 nan 8.240 nan 0.000 0.444 410 E N 1.484 121.740 120.200 0.094 0.000 2.072 410 E HA 0.039 4.384 4.350 -0.008 0.000 0.191 410 E C 2.669 179.328 176.600 0.098 0.000 0.985 410 E CA 0.945 57.422 56.400 0.128 0.000 0.801 410 E CB -0.350 29.428 29.700 0.131 0.000 0.750 410 E HN 0.659 nan 8.360 nan 0.000 0.452 411 A N 0.733 123.594 122.820 0.068 0.000 1.933 411 A HA -0.166 4.149 4.320 -0.008 0.000 0.218 411 A C 2.339 179.941 177.584 0.030 0.000 1.175 411 A CA 1.797 53.856 52.037 0.037 0.000 0.628 411 A CB -0.773 18.250 19.000 0.038 0.000 0.814 411 A HN 0.177 nan 8.150 nan 0.000 0.444 412 T N 0.305 114.889 114.554 0.051 0.000 2.777 412 T HA 0.003 4.348 4.350 -0.008 0.000 0.266 412 T C 2.239 176.960 174.700 0.035 0.000 1.040 412 T CA 1.497 63.626 62.100 0.047 0.000 1.141 412 T CB -0.438 68.471 68.868 0.069 0.000 0.868 412 T HN 0.591 nan 8.240 nan 0.000 0.444 413 A N 0.843 123.697 122.820 0.056 0.000 1.877 413 A HA -0.050 4.265 4.320 -0.008 0.000 0.216 413 A C 2.577 180.165 177.584 0.007 0.000 1.186 413 A CA 1.544 53.627 52.037 0.076 0.000 0.620 413 A CB -1.188 17.918 19.000 0.177 0.000 0.822 413 A HN 0.335 nan 8.150 nan 0.000 0.443 414 V N 0.047 119.892 119.914 -0.116 0.000 2.427 414 V HA -0.092 4.023 4.120 -0.008 0.000 0.248 414 V C 2.465 178.516 176.094 -0.071 0.000 1.051 414 V CA 2.361 64.478 62.300 -0.305 0.000 1.048 414 V CB -0.907 30.607 31.823 -0.516 0.000 0.666 414 V HN 0.571 nan 8.190 nan 0.000 0.456 415 G N -0.709 108.071 108.800 -0.034 0.000 2.440 415 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.218 415 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.218 415 G C 1.775 176.664 174.900 -0.019 0.000 1.154 415 G CA 1.049 46.147 45.100 -0.004 0.000 0.767 415 G HN 0.718 nan 8.290 nan 0.000 0.552 416 A N 0.062 122.865 122.820 -0.029 0.000 1.902 416 A HA 0.060 4.375 4.320 -0.008 0.000 0.217 416 A C 2.614 180.128 177.584 -0.117 0.000 1.181 416 A CA 1.914 53.918 52.037 -0.055 0.000 0.623 416 A CB -0.651 18.328 19.000 -0.034 0.000 0.818 416 A HN 0.268 nan 8.150 nan 0.000 0.443 417 V N 0.039 119.877 119.914 -0.127 0.000 2.358 417 V HA -0.220 3.895 4.120 -0.008 0.000 0.246 417 V C 2.602 178.481 176.094 -0.359 0.000 1.047 417 V CA 2.365 64.496 62.300 -0.281 0.000 1.035 417 V CB -0.687 31.027 31.823 -0.182 0.000 0.658 417 V HN 0.743 nan 8.190 nan 0.000 0.452 418 E N 1.202 121.312 120.200 -0.150 0.000 2.058 418 E HA -0.218 4.127 4.350 -0.008 0.000 0.194 418 E C 2.114 178.705 176.600 -0.016 0.000 0.997 418 E CA 1.943 58.341 56.400 -0.003 0.000 0.801 418 E CB -0.566 29.236 29.700 0.170 0.000 0.746 418 E HN 0.489 nan 8.360 nan 0.000 0.450 419 A N 0.351 123.141 122.820 -0.050 0.000 1.908 419 A HA -0.217 4.098 4.320 -0.008 0.000 0.218 419 A C 2.450 179.972 177.584 -0.103 0.000 1.181 419 A CA 2.601 54.605 52.037 -0.055 0.000 0.627 419 A CB -1.174 17.794 19.000 -0.054 0.000 0.818 419 A HN 0.472 nan 8.150 nan 0.000 0.445 420 S N -0.943 114.633 115.700 -0.206 0.000 2.382 420 S HA -0.148 4.317 4.470 -0.008 0.000 0.228 420 S C 1.729 176.142 174.600 -0.312 0.000 1.027 420 S CA 1.529 59.551 58.200 -0.297 0.000 0.991 420 S CB -0.761 62.182 63.200 -0.428 0.000 0.823 420 S HN 0.346 nan 8.310 nan 0.000 0.469 421 F N 2.339 122.165 119.950 -0.206 0.000 2.146 421 F HA 0.187 4.709 4.527 -0.008 0.000 0.298 421 F C 2.570 178.305 175.800 -0.108 0.000 1.096 421 F CA 1.224 59.113 58.000 -0.185 0.000 1.275 421 F CB -0.702 38.151 39.000 -0.246 0.000 1.008 421 F HN 0.214 nan 8.300 nan 0.000 0.480 422 K N 0.762 121.216 120.400 0.090 0.000 2.097 422 K HA -0.152 4.163 4.320 -0.008 0.000 0.206 422 K C 1.715 178.327 176.600 0.020 0.000 1.049 422 K CA 1.783 58.100 56.287 0.051 0.000 0.933 422 K CB -0.588 31.933 32.500 0.035 0.000 0.717 422 K HN 0.417 nan 8.250 nan 0.000 0.442 423 C N -2.003 117.292 119.300 -0.010 0.000 3.000 423 C HA 0.435 4.890 4.460 -0.008 0.000 0.286 423 C C 0.697 175.668 174.990 -0.031 0.000 1.343 423 C CA -0.808 58.197 59.018 -0.021 0.000 1.742 423 C CB -1.872 25.846 27.740 -0.036 0.000 2.200 423 C HN 0.513 nan 8.230 nan 0.000 0.621 424 C N 3.763 123.045 119.300 -0.029 0.000 3.563 424 C HA -0.102 4.353 4.460 -0.008 0.000 0.284 424 C C 1.047 175.999 174.990 -0.064 0.000 1.356 424 C CA 0.839 59.834 59.018 -0.039 0.000 2.166 424 C CB -3.025 24.714 27.740 -0.002 0.000 1.399 424 C HN 1.092 nan 8.230 nan 0.000 0.583 425 S N 0.939 116.575 115.700 -0.106 0.000 2.579 425 S HA 0.460 4.925 4.470 -0.008 0.000 0.275 425 S C 1.436 175.992 174.600 -0.074 0.000 1.345 425 S CA 0.327 58.464 58.200 -0.104 0.000 1.031 425 S CB 1.626 64.744 63.200 -0.136 0.000 0.892 425 S HN 1.399 nan 8.310 nan 0.000 0.529 426 G N 0.829 109.610 108.800 -0.030 0.000 2.484 426 G HA2 0.435 4.390 3.960 -0.008 0.000 0.218 426 G HA3 0.435 4.390 3.960 -0.008 0.000 0.218 426 G C 0.392 175.394 174.900 0.170 0.000 1.130 426 G CA 0.409 45.589 45.100 0.133 0.000 0.784 426 G HN 1.463 nan 8.290 nan 0.000 0.543 427 A N -1.246 121.598 122.820 0.041 0.000 2.544 427 A HA 0.625 4.940 4.320 -0.008 0.000 0.291 427 A C -1.773 175.783 177.584 -0.046 0.000 1.055 427 A CA -0.736 51.321 52.037 0.034 0.000 0.651 427 A CB 0.410 19.571 19.000 0.269 0.000 1.296 427 A HN 0.154 nan 8.150 nan 0.000 0.431 428 I N 1.339 121.885 120.570 -0.041 0.000 2.382 428 I HA 0.380 4.545 4.170 -0.008 0.000 0.285 428 I C -0.760 175.364 176.117 0.011 0.000 1.007 428 I CA -0.232 61.042 61.300 -0.043 0.000 1.142 428 I CB 1.363 39.323 38.000 -0.067 0.000 1.289 428 I HN 0.458 nan 8.210 nan 0.000 0.453 429 I N 6.976 127.554 120.570 0.014 0.000 2.342 429 I HA 0.335 4.500 4.170 -0.008 0.000 0.291 429 I C -0.493 175.642 176.117 0.030 0.000 1.010 429 I CA -0.617 60.711 61.300 0.046 0.000 1.308 429 I CB 1.431 39.457 38.000 0.043 0.000 1.400 429 I HN 0.207 nan 8.210 nan 0.000 0.488 430 V N 7.308 127.248 119.914 0.042 0.000 2.443 430 V HA 0.331 4.446 4.120 -0.008 0.000 0.293 430 V C 0.038 176.150 176.094 0.030 0.000 1.021 430 V CA -0.680 61.635 62.300 0.025 0.000 0.848 430 V CB 1.740 33.568 31.823 0.009 0.000 0.998 430 V HN 0.471 nan 8.190 nan 0.000 0.424 431 L N 3.918 125.157 121.223 0.026 0.000 2.360 431 L HA 0.552 4.887 4.340 -0.008 0.000 0.276 431 L C 0.331 177.207 176.870 0.011 0.000 1.121 431 L CA 0.570 55.427 54.840 0.029 0.000 0.845 431 L CB 1.161 43.236 42.059 0.025 0.000 1.143 431 L HN 0.749 nan 8.230 nan 0.000 0.452 432 T N 2.235 116.789 114.554 0.000 0.000 2.993 432 T HA 0.285 4.630 4.350 -0.008 0.000 0.312 432 T C 0.428 175.109 174.700 -0.032 0.000 1.115 432 T CA -0.619 61.457 62.100 -0.041 0.000 1.027 432 T CB 1.643 70.451 68.868 -0.101 0.000 1.116 432 T HN 0.668 nan 8.240 nan 0.000 0.464 433 K N 1.418 121.793 120.400 -0.042 0.000 2.099 433 K HA 0.070 4.385 4.320 -0.008 0.000 0.203 433 K C 2.125 178.697 176.600 -0.048 0.000 1.047 433 K CA 1.111 57.380 56.287 -0.030 0.000 0.963 433 K CB 0.045 32.530 32.500 -0.025 0.000 0.759 433 K HN 0.602 nan 8.250 nan 0.000 0.451 434 S N -0.869 114.781 115.700 -0.083 0.000 2.517 434 S HA 0.184 4.649 4.470 -0.008 0.000 0.214 434 S C 1.491 176.010 174.600 -0.135 0.000 0.991 434 S CA 0.465 58.616 58.200 -0.081 0.000 0.906 434 S CB 0.700 63.849 63.200 -0.086 0.000 0.789 434 S HN 0.459 nan 8.310 nan 0.000 0.513 435 G N 1.890 110.545 108.800 -0.241 0.000 2.234 435 G HA2 -0.294 3.661 3.960 -0.008 0.000 0.235 435 G HA3 -0.294 3.661 3.960 -0.008 0.000 0.235 435 G C 1.070 175.335 174.900 -1.058 0.000 0.997 435 G CA 0.242 45.042 45.100 -0.499 0.000 0.623 435 G HN 0.464 nan 8.290 nan 0.000 0.514 436 R N 0.889 120.976 120.500 -0.688 0.000 2.091 436 R HA -0.027 4.308 4.340 -0.008 0.000 0.238 436 R C 2.788 178.867 176.300 -0.368 0.000 1.136 436 R CA 1.868 57.647 56.100 -0.536 0.000 0.959 436 R CB -0.435 29.743 30.300 -0.204 0.000 0.856 436 R HN 0.436 nan 8.270 nan 0.000 0.437 437 S N 0.601 116.146 115.700 -0.259 0.000 2.370 437 S HA -0.160 4.305 4.470 -0.008 0.000 0.226 437 S C 2.045 176.572 174.600 -0.121 0.000 1.033 437 S CA 1.337 59.458 58.200 -0.132 0.000 1.011 437 S CB -0.156 62.995 63.200 -0.083 0.000 0.852 437 S HN 0.498 nan 8.310 nan 0.000 0.457 438 A N 1.214 123.915 122.820 -0.198 0.000 1.929 438 A HA -0.097 4.218 4.320 -0.008 0.000 0.216 438 A C 1.650 179.182 177.584 -0.085 0.000 1.176 438 A CA 1.241 53.210 52.037 -0.115 0.000 0.628 438 A CB -0.878 18.063 19.000 -0.099 0.000 0.816 438 A HN 0.695 nan 8.150 nan 0.000 0.444 439 H N -0.782 118.102 119.070 -0.311 0.000 2.387 439 H HA -0.155 4.397 4.556 -0.008 0.000 0.299 439 H C 2.272 177.517 175.328 -0.138 0.000 1.099 439 H CA 1.384 57.148 56.048 -0.473 0.000 1.315 439 H CB 0.004 29.364 29.762 -0.670 0.000 1.380 439 H HN 0.585 nan 8.280 nan 0.000 0.513 440 Q N 0.363 120.192 119.800 0.047 0.000 2.119 440 Q HA -0.099 4.236 4.340 -0.008 0.000 0.201 440 Q C 2.555 178.672 176.000 0.195 0.000 0.972 440 Q CA 1.195 57.062 55.803 0.108 0.000 0.847 440 Q CB 0.213 29.013 28.738 0.104 0.000 0.903 440 Q HN 0.283 nan 8.270 nan 0.000 0.433 441 V N 0.740 120.745 119.914 0.152 0.000 2.307 441 V HA -0.259 3.856 4.120 -0.008 0.000 0.245 441 V C 2.270 178.480 176.094 0.194 0.000 1.045 441 V CA 1.762 64.174 62.300 0.187 0.000 1.024 441 V CB -1.010 30.864 31.823 0.086 0.000 0.651 441 V HN 0.392 nan 8.190 nan 0.000 0.449 442 A N 1.411 124.313 122.820 0.136 0.000 1.948 442 A HA -0.286 4.029 4.320 -0.008 0.000 0.220 442 A C 2.338 180.009 177.584 0.144 0.000 1.177 442 A CA 2.280 54.410 52.037 0.154 0.000 0.636 442 A CB -0.651 18.469 19.000 0.201 0.000 0.815 442 A HN 0.714 nan 8.150 nan 0.000 0.449 443 R N -2.156 118.388 120.500 0.072 0.000 2.237 443 R HA -0.110 4.225 4.340 -0.008 0.000 0.219 443 R C 0.985 177.176 176.300 -0.182 0.000 1.080 443 R CA 1.628 57.681 56.100 -0.079 0.000 0.995 443 R CB -0.521 29.656 30.300 -0.206 0.000 0.875 443 R HN 0.513 nan 8.270 nan 0.000 0.462 444 Y N 0.750 121.171 120.300 0.202 0.000 2.466 444 Y HA 0.296 4.841 4.550 -0.008 0.000 0.272 444 Y C 0.120 176.222 175.900 0.338 0.000 1.169 444 Y CA -0.384 57.902 58.100 0.309 0.000 1.285 444 Y CB 0.447 39.143 38.460 0.393 0.000 1.078 444 Y HN -0.076 nan 8.280 nan 0.000 0.523 445 R N -0.412 120.282 120.500 0.322 0.000 3.209 445 R HA -0.139 4.196 4.340 -0.008 0.000 0.252 445 R C -2.949 173.549 176.300 0.331 0.000 0.958 445 R CA 0.235 56.517 56.100 0.303 0.000 0.651 445 R CB -2.238 28.249 30.300 0.313 0.000 1.142 445 R HN 0.284 nan 8.270 nan 0.000 0.441 446 P HA 0.031 nan 4.420 nan 0.000 0.272 446 P C 0.690 177.863 177.300 -0.212 0.000 1.230 446 P CA -0.204 62.723 63.100 -0.287 0.000 0.788 446 P CB 0.597 32.067 31.700 -0.383 0.000 0.949 447 R N 1.957 122.151 120.500 -0.509 0.000 2.093 447 R HA 0.042 4.377 4.340 -0.008 0.000 0.224 447 R C 0.783 176.927 176.300 -0.259 0.000 1.101 447 R CA 0.555 56.407 56.100 -0.412 0.000 0.979 447 R CB -0.504 29.473 30.300 -0.538 0.000 0.877 447 R HN 0.609 nan 8.270 nan 0.000 0.441 448 A N 3.023 125.647 122.820 -0.328 0.000 2.511 448 A HA 0.229 4.544 4.320 -0.008 0.000 0.242 448 A C -2.176 175.287 177.584 -0.201 0.000 1.069 448 A CA -1.214 50.677 52.037 -0.244 0.000 0.763 448 A CB -0.038 18.811 19.000 -0.251 0.000 1.001 448 A HN 0.281 nan 8.150 nan 0.000 0.498 449 P HA 0.161 nan 4.420 nan 0.000 0.268 449 P C -0.727 176.509 177.300 -0.106 0.000 1.205 449 P CA 0.339 63.296 63.100 -0.237 0.000 0.771 449 P CB 0.426 31.770 31.700 -0.593 0.000 0.858 450 I N 3.990 124.552 120.570 -0.014 0.000 2.287 450 I HA 0.258 4.423 4.170 -0.008 0.000 0.290 450 I C 0.731 176.921 176.117 0.122 0.000 1.069 450 I CA -0.535 60.791 61.300 0.042 0.000 1.237 450 I CB 0.142 38.173 38.000 0.053 0.000 1.418 450 I HN 0.113 nan 8.210 nan 0.000 0.481 451 I N 6.318 126.973 120.570 0.143 0.000 2.294 451 I HA 0.242 4.407 4.170 -0.008 0.000 0.295 451 I C 0.761 176.972 176.117 0.156 0.000 1.098 451 I CA -0.106 61.329 61.300 0.225 0.000 1.277 451 I CB 0.624 38.773 38.000 0.248 0.000 1.434 451 I HN 0.595 nan 8.210 nan 0.000 0.498 452 A N 7.377 130.282 122.820 0.141 0.000 2.316 452 A HA 0.504 4.819 4.320 -0.008 0.000 0.311 452 A C -0.127 177.520 177.584 0.104 0.000 1.339 452 A CA -0.377 51.710 52.037 0.083 0.000 0.960 452 A CB 0.174 19.197 19.000 0.038 0.000 1.152 452 A HN 0.479 nan 8.150 nan 0.000 0.547 453 V N 3.097 123.081 119.914 0.116 0.000 2.406 453 V HA 0.568 4.683 4.120 -0.008 0.000 0.272 453 V C 0.642 176.803 176.094 0.112 0.000 1.043 453 V CA 0.071 62.472 62.300 0.170 0.000 0.915 453 V CB 1.050 33.000 31.823 0.212 0.000 0.988 453 V HN 0.924 nan 8.190 nan 0.000 0.466 454 T N 4.459 119.079 114.554 0.110 0.000 2.896 454 T HA 0.423 4.768 4.350 -0.008 0.000 0.297 454 T C 0.579 175.305 174.700 0.044 0.000 1.108 454 T CA -0.652 61.482 62.100 0.058 0.000 1.004 454 T CB 1.770 70.658 68.868 0.033 0.000 1.159 454 T HN 0.633 nan 8.240 nan 0.000 0.499 455 R N 1.397 121.907 120.500 0.017 0.000 2.312 455 R HA 0.182 4.517 4.340 -0.008 0.000 0.205 455 R C 0.343 176.644 176.300 0.001 0.000 0.904 455 R CA -0.174 55.923 56.100 -0.006 0.000 1.052 455 R CB 0.173 30.464 30.300 -0.014 0.000 1.014 455 R HN 0.396 nan 8.270 nan 0.000 0.503 456 N N 1.871 120.578 118.700 0.011 0.000 2.437 456 N HA 0.075 4.810 4.740 -0.008 0.000 0.243 456 N C -2.074 173.451 175.510 0.025 0.000 1.041 456 N CA -2.004 51.053 53.050 0.012 0.000 0.940 456 N CB 1.697 40.189 38.487 0.007 0.000 1.133 456 N HN -0.160 nan 8.380 nan 0.000 0.506 457 P HA -0.166 nan 4.420 nan 0.000 0.216 457 P C 1.186 178.519 177.300 0.054 0.000 1.150 457 P CA 1.191 64.321 63.100 0.051 0.000 0.837 457 P CB 0.368 32.091 31.700 0.039 0.000 0.786 458 Q N -0.785 119.038 119.800 0.038 0.000 2.079 458 Q HA -0.119 4.216 4.340 -0.008 0.000 0.200 458 Q C 1.773 177.800 176.000 0.046 0.000 0.974 458 Q CA 1.865 57.691 55.803 0.038 0.000 0.840 458 Q CB -0.596 28.157 28.738 0.026 0.000 0.898 458 Q HN 0.124 nan 8.270 nan 0.000 0.430 459 T N 0.738 115.314 114.554 0.038 0.000 2.720 459 T HA -0.164 4.181 4.350 -0.008 0.000 0.268 459 T C 1.779 176.498 174.700 0.031 0.000 1.037 459 T CA 1.333 63.456 62.100 0.039 0.000 1.144 459 T CB -0.398 68.478 68.868 0.013 0.000 0.864 459 T HN 0.480 nan 8.240 nan 0.000 0.444 460 A N 1.624 124.458 122.820 0.022 0.000 1.933 460 A HA -0.126 4.189 4.320 -0.008 0.000 0.218 460 A C 2.392 179.934 177.584 -0.069 0.000 1.175 460 A CA 1.395 53.425 52.037 -0.012 0.000 0.628 460 A CB -0.432 18.597 19.000 0.047 0.000 0.814 460 A HN 0.426 nan 8.150 nan 0.000 0.444 461 R N -0.898 119.613 120.500 0.017 0.000 2.073 461 R HA -0.063 4.272 4.340 -0.008 0.000 0.229 461 R C 2.347 178.702 176.300 0.093 0.000 1.120 461 R CA 1.443 57.586 56.100 0.072 0.000 0.967 461 R CB -0.280 30.075 30.300 0.091 0.000 0.862 461 R HN 0.652 nan 8.270 nan 0.000 0.436 462 Q N 0.030 119.882 119.800 0.087 0.000 2.297 462 Q HA 0.015 4.350 4.340 -0.008 0.000 0.204 462 Q C 1.976 178.089 176.000 0.189 0.000 0.962 462 Q CA 0.984 56.870 55.803 0.138 0.000 0.879 462 Q CB 0.111 28.934 28.738 0.143 0.000 0.947 462 Q HN 0.322 nan 8.270 nan 0.000 0.462 463 A N 0.552 123.446 122.820 0.122 0.000 2.070 463 A HA -0.195 4.120 4.320 -0.008 0.000 0.220 463 A C 1.420 179.103 177.584 0.167 0.000 1.159 463 A CA 1.013 53.151 52.037 0.168 0.000 0.656 463 A CB -0.543 18.474 19.000 0.028 0.000 0.800 463 A HN 0.360 nan 8.150 nan 0.000 0.453 464 H N -0.255 118.900 119.070 0.142 0.000 2.518 464 H HA -0.053 4.498 4.556 -0.008 0.000 0.292 464 H C 1.701 177.086 175.328 0.094 0.000 1.068 464 H CA 1.267 57.373 56.048 0.097 0.000 1.275 464 H CB -0.232 29.557 29.762 0.045 0.000 1.375 464 H HN 0.461 nan 8.280 nan 0.000 0.563 465 L N -0.226 121.116 121.223 0.197 0.000 2.456 465 L HA -0.115 4.220 4.340 -0.008 0.000 0.224 465 L C 0.043 176.787 176.870 -0.211 0.000 1.148 465 L CA 0.611 55.435 54.840 -0.026 0.000 0.825 465 L CB -0.129 41.840 42.059 -0.151 0.000 0.937 465 L HN 0.127 nan 8.230 nan 0.000 0.450 466 Y N -0.729 119.587 120.300 0.026 0.000 2.335 466 Y HA 0.383 4.928 4.550 -0.007 0.000 0.338 466 Y C 0.553 176.490 175.900 0.063 0.000 0.977 466 Y CA -1.309 56.801 58.100 0.017 0.000 1.114 466 Y CB 0.920 39.386 38.460 0.011 0.000 1.182 466 Y HN -0.116 nan 8.280 nan 0.000 0.463 467 R N 1.777 122.375 120.500 0.162 0.000 2.494 467 R HA 0.254 4.589 4.340 -0.008 0.000 0.291 467 R C 1.146 177.545 176.300 0.164 0.000 0.953 467 R CA 1.493 57.678 56.100 0.142 0.000 1.098 467 R CB -0.469 29.896 30.300 0.109 0.000 0.911 467 R HN 0.986 nan 8.270 nan 0.000 0.407 468 G N 3.762 112.650 108.800 0.146 0.000 2.241 468 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.244 468 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.244 468 G C 0.227 175.209 174.900 0.136 0.000 0.998 468 G CA 0.114 45.284 45.100 0.116 0.000 0.621 468 G HN 0.566 nan 8.290 nan 0.000 0.519 469 I N 1.028 121.705 120.570 0.178 0.000 2.396 469 I HA 0.433 4.598 4.170 -0.008 0.000 0.289 469 I C -0.165 176.081 176.117 0.215 0.000 1.056 469 I CA -0.459 60.945 61.300 0.174 0.000 1.365 469 I CB 0.767 38.862 38.000 0.158 0.000 1.407 469 I HN 0.101 nan 8.210 nan 0.000 0.509 470 F N 10.158 130.146 119.950 0.064 0.000 2.311 470 F HA 0.462 4.983 4.527 -0.009 0.000 0.371 470 F C -2.264 173.569 175.800 0.055 0.000 1.083 470 F CA -2.542 55.515 58.000 0.095 0.000 1.113 470 F CB 0.892 39.984 39.000 0.153 0.000 1.349 470 F HN 0.235 nan 8.300 nan 0.000 0.470 471 P HA 0.259 nan 4.420 nan 0.000 0.285 471 P C -1.210 176.021 177.300 -0.115 0.000 1.259 471 P CA -0.167 62.841 63.100 -0.154 0.000 0.794 471 P CB 1.803 33.322 31.700 -0.302 0.000 0.940 472 V N 1.793 121.753 119.914 0.076 0.000 2.656 472 V HA 0.535 4.650 4.120 -0.008 0.000 0.307 472 V C -0.783 175.496 176.094 0.307 0.000 1.051 472 V CA -1.213 61.209 62.300 0.203 0.000 0.893 472 V CB 1.892 33.843 31.823 0.212 0.000 0.999 472 V HN 0.290 nan 8.190 nan 0.000 0.426 473 L N 5.936 127.374 121.223 0.357 0.000 2.264 473 L HA 0.587 4.922 4.340 -0.008 0.000 0.287 473 L C 0.015 176.954 176.870 0.115 0.000 1.039 473 L CA -0.099 54.877 54.840 0.227 0.000 0.829 473 L CB 0.419 42.605 42.059 0.212 0.000 1.211 473 L HN 1.074 nan 8.230 nan 0.000 0.427 474 C N 6.028 125.296 119.300 -0.053 0.000 2.576 474 C HA 0.307 4.762 4.460 -0.008 0.000 0.401 474 C C 1.338 176.129 174.990 -0.332 0.000 1.314 474 C CA -0.502 58.201 59.018 -0.525 0.000 1.855 474 C CB -0.440 27.057 27.740 -0.404 0.000 2.537 474 C HN 0.850 nan 8.230 nan 0.000 0.578 475 K N 3.121 123.289 120.400 -0.386 0.000 2.358 475 K HA 0.175 4.490 4.320 -0.008 0.000 0.200 475 K C 0.045 176.529 176.600 -0.193 0.000 1.030 475 K CA -0.045 56.107 56.287 -0.225 0.000 1.097 475 K CB 0.041 32.428 32.500 -0.188 0.000 0.862 475 K HN 0.720 nan 8.250 nan 0.000 0.534 476 D N 2.843 123.099 120.400 -0.241 0.000 2.399 476 D HA 0.113 4.748 4.640 -0.008 0.000 0.241 476 D C -2.254 173.983 176.300 -0.106 0.000 1.133 476 D CA -1.381 52.523 54.000 -0.160 0.000 0.890 476 D CB 0.436 41.136 40.800 -0.167 0.000 1.201 476 D HN -0.067 nan 8.370 nan 0.000 0.432 477 P HA 0.029 nan 4.420 nan 0.000 0.271 477 P C -0.353 176.927 177.300 -0.034 0.000 1.218 477 P CA -0.439 62.633 63.100 -0.046 0.000 0.780 477 P CB 0.524 32.204 31.700 -0.033 0.000 0.901 478 V N 4.079 123.984 119.914 -0.016 0.000 2.458 478 V HA -0.047 4.068 4.120 -0.008 0.000 0.287 478 V C 0.905 177.006 176.094 0.012 0.000 1.009 478 V CA 0.254 62.558 62.300 0.007 0.000 1.091 478 V CB -0.462 31.377 31.823 0.028 0.000 0.960 478 V HN 0.476 nan 8.190 nan 0.000 0.476 479 Q N 3.794 123.601 119.800 0.012 0.000 2.394 479 Q HA 0.239 4.574 4.340 -0.008 0.000 0.248 479 Q C 1.537 177.561 176.000 0.040 0.000 0.992 479 Q CA 0.580 56.391 55.803 0.013 0.000 0.888 479 Q CB 0.575 29.312 28.738 -0.002 0.000 1.257 479 Q HN 0.893 nan 8.270 nan 0.000 0.462 480 E N 1.815 122.035 120.200 0.034 0.000 2.038 480 E HA -0.041 4.304 4.350 -0.008 0.000 0.195 480 E C 0.648 177.291 176.600 0.071 0.000 1.000 480 E CA 1.412 57.839 56.400 0.044 0.000 0.803 480 E CB -0.199 29.519 29.700 0.030 0.000 0.750 480 E HN 0.730 nan 8.360 nan 0.000 0.448 481 A N -0.696 122.164 122.820 0.066 0.000 2.347 481 A HA 0.429 4.744 4.320 -0.008 0.000 0.287 481 A C 0.601 178.264 177.584 0.131 0.000 1.199 481 A CA 0.039 52.133 52.037 0.094 0.000 0.851 481 A CB -0.364 18.671 19.000 0.058 0.000 1.118 481 A HN 0.614 nan 8.150 nan 0.000 0.525 482 W N 3.631 124.928 121.300 -0.004 0.000 2.321 482 W HA -0.283 4.372 4.660 -0.009 0.000 0.306 482 W C 1.954 178.474 176.519 0.002 0.000 1.217 482 W CA 2.737 60.078 57.345 -0.005 0.000 1.257 482 W CB -0.129 29.324 29.460 -0.010 0.000 1.145 482 W HN 0.719 nan 8.180 nan 0.000 0.509 483 A N -0.009 122.805 122.820 -0.011 0.000 1.940 483 A HA -0.252 4.063 4.320 -0.008 0.000 0.219 483 A C 1.841 179.305 177.584 -0.200 0.000 1.176 483 A CA 2.029 53.951 52.037 -0.192 0.000 0.631 483 A CB -0.816 18.175 19.000 -0.016 0.000 0.814 483 A HN 0.517 nan 8.150 nan 0.000 0.446 484 E N -0.927 119.211 120.200 -0.103 0.000 2.152 484 E HA -0.166 4.179 4.350 -0.008 0.000 0.192 484 E C 1.636 178.169 176.600 -0.113 0.000 0.983 484 E CA 0.981 57.331 56.400 -0.083 0.000 0.818 484 E CB -0.120 29.561 29.700 -0.032 0.000 0.758 484 E HN 0.705 nan 8.360 nan 0.000 0.467 485 D N 0.006 120.320 120.400 -0.142 0.000 2.117 485 D HA -0.125 4.510 4.640 -0.008 0.000 0.198 485 D C 1.871 178.038 176.300 -0.221 0.000 0.982 485 D CA 0.708 54.623 54.000 -0.141 0.000 0.828 485 D CB 0.209 40.958 40.800 -0.085 0.000 0.967 485 D HN -0.078 nan 8.370 nan 0.000 0.464 486 V N 0.805 120.467 119.914 -0.419 0.000 2.261 486 V HA -0.227 3.888 4.120 -0.008 0.000 0.246 486 V C 1.902 177.868 176.094 -0.213 0.000 1.047 486 V CA 2.052 64.103 62.300 -0.416 0.000 1.015 486 V CB -0.558 30.849 31.823 -0.694 0.000 0.642 486 V HN 0.235 nan 8.190 nan 0.000 0.446 487 D N -0.178 120.113 120.400 -0.182 0.000 2.117 487 D HA -0.168 4.467 4.640 -0.008 0.000 0.197 487 D C 2.055 178.327 176.300 -0.046 0.000 0.987 487 D CA 1.284 55.226 54.000 -0.096 0.000 0.829 487 D CB -0.333 40.419 40.800 -0.080 0.000 0.961 487 D HN 0.415 nan 8.370 nan 0.000 0.460 488 L N 0.566 121.759 121.223 -0.049 0.000 2.012 488 L HA -0.208 4.127 4.340 -0.008 0.000 0.210 488 L C 2.388 179.282 176.870 0.039 0.000 1.073 488 L CA 1.486 56.320 54.840 -0.009 0.000 0.748 488 L CB 0.026 42.066 42.059 -0.032 0.000 0.891 488 L HN -0.093 nan 8.230 nan 0.000 0.431 489 R N -0.986 119.524 120.500 0.017 0.000 2.075 489 R HA -0.104 4.231 4.340 -0.008 0.000 0.232 489 R C 2.150 178.534 176.300 0.140 0.000 1.126 489 R CA 1.404 57.558 56.100 0.091 0.000 0.963 489 R CB -0.429 29.892 30.300 0.036 0.000 0.858 489 R HN 0.292 nan 8.270 nan 0.000 0.435 490 V N 1.663 121.610 119.914 0.056 0.000 2.332 490 V HA -0.280 3.835 4.120 -0.008 0.000 0.248 490 V C 1.884 178.024 176.094 0.076 0.000 1.055 490 V CA 2.062 64.391 62.300 0.049 0.000 1.038 490 V CB -0.629 31.191 31.823 -0.005 0.000 0.651 490 V HN 0.374 nan 8.190 nan 0.000 0.450 491 N N -0.406 118.343 118.700 0.081 0.000 2.244 491 N HA -0.159 4.576 4.740 -0.008 0.000 0.183 491 N C 1.571 177.173 175.510 0.153 0.000 1.016 491 N CA 1.041 54.145 53.050 0.091 0.000 0.866 491 N CB -0.268 38.260 38.487 0.069 0.000 0.980 491 N HN 0.441 nan 8.380 nan 0.000 0.430 492 F N 1.131 121.101 119.950 0.033 0.000 2.102 492 F HA -0.033 4.489 4.527 -0.008 0.000 0.298 492 F C 2.112 177.958 175.800 0.078 0.000 1.105 492 F CA 1.492 59.520 58.000 0.046 0.000 1.239 492 F CB -0.863 38.160 39.000 0.038 0.000 0.991 492 F HN 0.087 nan 8.300 nan 0.000 0.474 493 A N 0.559 123.382 122.820 0.005 0.000 1.933 493 A HA -0.187 4.129 4.320 -0.008 0.000 0.218 493 A C 2.226 179.851 177.584 0.068 0.000 1.175 493 A CA 1.842 53.856 52.037 -0.039 0.000 0.628 493 A CB -0.695 18.361 19.000 0.093 0.000 0.814 493 A HN 0.423 nan 8.150 nan 0.000 0.444 494 M N 0.214 119.888 119.600 0.124 0.000 2.108 494 M HA -0.140 4.335 4.480 -0.008 0.000 0.261 494 M C 1.656 178.054 176.300 0.164 0.000 1.066 494 M CA 1.364 56.805 55.300 0.236 0.000 1.107 494 M CB -1.618 31.054 32.600 0.120 0.000 1.356 494 M HN 0.410 nan 8.290 nan 0.000 0.406 495 N N 0.341 119.053 118.700 0.019 0.000 2.142 495 N HA -0.084 4.652 4.740 -0.008 0.000 0.186 495 N C 1.932 177.336 175.510 -0.176 0.000 1.023 495 N CA 1.050 54.072 53.050 -0.047 0.000 0.852 495 N CB -0.597 37.885 38.487 -0.009 0.000 0.998 495 N HN 0.164 nan 8.380 nan 0.000 0.424 496 V N 0.958 120.696 119.914 -0.294 0.000 2.255 496 V HA -0.178 3.937 4.120 -0.008 0.000 0.247 496 V C 2.460 178.248 176.094 -0.511 0.000 1.051 496 V CA 2.135 64.217 62.300 -0.363 0.000 1.018 496 V CB -1.305 30.303 31.823 -0.358 0.000 0.641 496 V HN 0.349 nan 8.190 nan 0.000 0.445 497 G N -0.405 108.083 108.800 -0.519 0.000 2.440 497 G HA2 -0.275 3.680 3.960 -0.008 0.000 0.218 497 G HA3 -0.275 3.680 3.960 -0.008 0.000 0.218 497 G C 1.667 175.902 174.900 -1.110 0.000 1.154 497 G CA 1.094 45.529 45.100 -1.108 0.000 0.767 497 G HN 0.482 nan 8.290 nan 0.000 0.552 498 K N 0.536 120.581 120.400 -0.592 0.000 2.002 498 K HA 0.051 4.366 4.320 -0.008 0.000 0.209 498 K C 2.966 179.381 176.600 -0.309 0.000 1.048 498 K CA 1.155 57.257 56.287 -0.308 0.000 0.930 498 K CB -0.289 32.169 32.500 -0.070 0.000 0.714 498 K HN 0.255 nan 8.250 nan 0.000 0.438 499 A N 1.315 123.958 122.820 -0.295 0.000 1.933 499 A HA -0.138 4.177 4.320 -0.008 0.000 0.218 499 A C 1.870 179.258 177.584 -0.327 0.000 1.175 499 A CA 1.287 53.179 52.037 -0.242 0.000 0.628 499 A CB -0.246 18.645 19.000 -0.181 0.000 0.814 499 A HN 0.120 nan 8.150 nan 0.000 0.444 500 R N -1.171 118.989 120.500 -0.566 0.000 2.313 500 R HA 0.084 4.419 4.340 -0.008 0.000 0.199 500 R C 1.253 177.182 176.300 -0.617 0.000 0.958 500 R CA 0.740 56.405 56.100 -0.725 0.000 1.047 500 R CB -0.575 28.885 30.300 -1.400 0.000 0.955 500 R HN 0.826 nan 8.270 nan 0.000 0.481 501 G N 0.993 109.507 108.800 -0.477 0.000 2.160 501 G HA2 -0.262 3.693 3.960 -0.008 0.000 0.251 501 G HA3 -0.262 3.693 3.960 -0.008 0.000 0.251 501 G C 0.516 175.345 174.900 -0.118 0.000 1.008 501 G CA 0.100 45.054 45.100 -0.242 0.000 0.724 501 G HN 0.233 nan 8.290 nan 0.000 0.514 502 F N -0.256 119.420 119.950 -0.457 0.000 2.206 502 F HA 0.334 4.857 4.527 -0.008 0.000 0.298 502 F C 1.497 177.143 175.800 -0.257 0.000 1.090 502 F CA 0.856 58.596 58.000 -0.434 0.000 1.323 502 F CB -0.635 37.980 39.000 -0.641 0.000 1.028 502 F HN 0.431 nan 8.300 nan 0.000 0.492 503 F N -1.421 118.587 119.950 0.098 0.000 2.831 503 F HA 0.575 5.097 4.527 -0.009 0.000 0.318 503 F C -0.769 175.031 175.800 -0.000 0.000 1.174 503 F CA -2.358 55.662 58.000 0.034 0.000 0.918 503 F CB 1.080 40.095 39.000 0.025 0.000 1.364 503 F HN -0.220 nan 8.300 nan 0.000 0.475 504 K N 0.258 120.864 120.400 0.344 0.000 2.466 504 K HA 0.470 4.785 4.320 -0.008 0.000 0.260 504 K C -1.341 175.355 176.600 0.159 0.000 1.011 504 K CA -1.205 55.201 56.287 0.199 0.000 0.871 504 K CB 2.389 34.944 32.500 0.093 0.000 1.404 504 K HN 0.802 nan 8.250 nan 0.000 0.450 505 K N 0.050 120.508 120.400 0.098 0.000 2.530 505 K HA -0.009 4.306 4.320 -0.008 0.000 0.280 505 K C 0.639 177.255 176.600 0.025 0.000 1.004 505 K CA 1.953 58.270 56.287 0.051 0.000 1.071 505 K CB -0.384 32.137 32.500 0.035 0.000 0.876 505 K HN 0.879 nan 8.250 nan 0.000 0.487 506 G N 3.160 111.958 108.800 -0.003 0.000 2.258 506 G HA2 -0.225 3.730 3.960 -0.008 0.000 0.233 506 G HA3 -0.225 3.730 3.960 -0.008 0.000 0.233 506 G C -0.184 174.700 174.900 -0.028 0.000 1.006 506 G CA 0.185 45.277 45.100 -0.014 0.000 0.620 506 G HN 0.727 nan 8.290 nan 0.000 0.511 507 D N 0.020 120.404 120.400 -0.025 0.000 2.362 507 D HA 0.417 5.052 4.640 -0.008 0.000 0.238 507 D C 0.597 176.827 176.300 -0.115 0.000 1.212 507 D CA 0.504 54.477 54.000 -0.045 0.000 0.902 507 D CB 1.742 42.541 40.800 -0.003 0.000 1.180 507 D HN 0.666 nan 8.370 nan 0.000 0.445 508 V N 0.919 120.764 119.914 -0.116 0.000 2.483 508 V HA 0.593 4.708 4.120 -0.008 0.000 0.295 508 V C -0.415 175.561 176.094 -0.197 0.000 1.035 508 V CA -0.429 61.785 62.300 -0.143 0.000 0.896 508 V CB 1.429 33.197 31.823 -0.092 0.000 0.986 508 V HN 0.376 nan 8.190 nan 0.000 0.447 509 V N 5.454 125.223 119.914 -0.243 0.000 3.074 509 V HA 0.712 4.827 4.120 -0.008 0.000 0.314 509 V C -0.603 175.394 176.094 -0.162 0.000 1.117 509 V CA -1.009 61.143 62.300 -0.247 0.000 1.014 509 V CB 2.076 33.654 31.823 -0.408 0.000 1.057 509 V HN 0.744 nan 8.190 nan 0.000 0.438 510 I N 2.090 122.582 120.570 -0.130 0.000 2.385 510 I HA 0.619 4.784 4.170 -0.008 0.000 0.294 510 I C -0.216 175.858 176.117 -0.072 0.000 0.988 510 I CA -0.594 60.650 61.300 -0.094 0.000 1.265 510 I CB 1.384 39.328 38.000 -0.094 0.000 1.388 510 I HN 0.506 nan 8.210 nan 0.000 0.480 511 V N 6.746 126.629 119.914 -0.053 0.000 2.531 511 V HA 0.458 4.573 4.120 -0.008 0.000 0.301 511 V C -0.097 175.989 176.094 -0.013 0.000 1.034 511 V CA -0.625 61.655 62.300 -0.032 0.000 0.865 511 V CB 2.429 34.230 31.823 -0.038 0.000 0.995 511 V HN 0.437 nan 8.190 nan 0.000 0.424 512 L N 5.119 126.342 121.223 0.000 0.000 2.307 512 L HA 0.816 5.151 4.340 -0.008 0.000 0.284 512 L C 0.317 177.202 176.870 0.025 0.000 1.023 512 L CA -0.094 54.756 54.840 0.017 0.000 0.810 512 L CB 2.072 44.143 42.059 0.020 0.000 1.231 512 L HN 0.903 nan 8.230 nan 0.000 0.423 513 T N -0.544 114.037 114.554 0.045 0.000 2.778 513 T HA 0.793 5.138 4.350 -0.008 0.000 0.293 513 T C -0.195 174.583 174.700 0.131 0.000 1.144 513 T CA -0.638 61.497 62.100 0.059 0.000 1.010 513 T CB 2.073 70.946 68.868 0.009 0.000 1.325 513 T HN 0.599 nan 8.240 nan 0.000 0.515 514 G N -0.978 107.942 108.800 0.201 0.000 2.788 514 G HA2 0.535 4.490 3.960 -0.008 0.000 0.293 514 G HA3 0.535 4.490 3.960 -0.008 0.000 0.293 514 G C 0.190 175.342 174.900 0.420 0.000 1.305 514 G CA -0.778 44.485 45.100 0.272 0.000 1.005 514 G HN 0.974 nan 8.290 nan 0.000 0.496 515 W N -0.254 121.223 121.300 0.295 0.000 3.211 515 W HA 0.324 4.979 4.660 -0.009 0.000 0.292 515 W C 0.271 176.817 176.519 0.045 0.000 1.268 515 W CA -0.230 57.239 57.345 0.208 0.000 1.702 515 W CB -0.124 29.387 29.460 0.086 0.000 1.092 515 W HN 0.628 nan 8.180 nan 0.000 0.643 516 R N -0.447 119.718 120.500 -0.559 0.000 2.747 516 R HA 0.553 4.888 4.340 -0.008 0.000 0.272 516 R C -3.278 172.433 176.300 -0.981 0.000 1.032 516 R CA -1.710 53.704 56.100 -1.142 0.000 0.896 516 R CB 0.258 29.805 30.300 -1.255 0.000 1.253 516 R HN -0.405 nan 8.270 nan 0.000 0.461 517 P HA 0.333 nan 4.420 nan 0.000 0.272 517 P C -0.218 176.994 177.300 -0.148 0.000 1.240 517 P CA 0.889 63.693 63.100 -0.493 0.000 0.791 517 P CB 0.626 31.979 31.700 -0.579 0.000 0.978 518 G N -0.041 108.769 108.800 0.017 0.000 2.699 518 G HA2 -0.081 3.874 3.960 -0.008 0.000 0.686 518 G HA3 -0.081 3.874 3.960 -0.008 0.000 0.686 518 G C -0.453 174.454 174.900 0.011 0.000 1.301 518 G CA -0.748 44.392 45.100 0.066 0.000 0.816 518 G HN 0.501 nan 8.290 nan 0.000 0.595 519 S N -0.147 115.470 115.700 -0.139 0.000 2.585 519 S HA 0.568 5.033 4.470 -0.008 0.000 0.273 519 S C 1.473 175.624 174.600 -0.749 0.000 1.339 519 S CA 1.537 59.562 58.200 -0.292 0.000 1.028 519 S CB 1.148 64.222 63.200 -0.210 0.000 0.906 519 S HN 2.588 nan 8.310 nan 0.000 0.528 520 G N 0.920 109.322 108.800 -0.663 0.000 2.163 520 G HA2 -0.207 3.748 3.960 -0.008 0.000 0.213 520 G HA3 -0.207 3.748 3.960 -0.008 0.000 0.213 520 G C 0.191 174.627 174.900 -0.773 0.000 0.991 520 G CA -0.167 44.470 45.100 -0.771 0.000 0.653 520 G HN 0.650 nan 8.290 nan 0.000 0.518 521 F N 1.423 121.302 119.950 -0.118 0.000 2.683 521 F HA 0.320 4.842 4.527 -0.008 0.000 0.306 521 F C 1.220 177.009 175.800 -0.018 0.000 1.102 521 F CA -0.172 57.714 58.000 -0.190 0.000 1.244 521 F CB 0.890 39.396 39.000 -0.823 0.000 1.029 521 F HN -0.002 nan 8.300 nan 0.000 0.545 522 T N 3.081 117.704 114.554 0.114 0.000 2.829 522 T HA -0.016 4.329 4.350 -0.008 0.000 0.293 522 T C 0.952 175.770 174.700 0.198 0.000 0.970 522 T CA 0.444 62.625 62.100 0.135 0.000 1.168 522 T CB 0.036 68.940 68.868 0.060 0.000 0.911 522 T HN 0.498 nan 8.240 nan 0.000 0.535 523 N N 0.891 119.729 118.700 0.231 0.000 1.958 523 N HA -0.010 4.725 4.740 -0.008 0.000 0.223 523 N C -0.799 174.809 175.510 0.164 0.000 1.395 523 N CA -0.429 52.756 53.050 0.226 0.000 0.737 523 N CB 0.806 39.503 38.487 0.351 0.000 1.155 523 N HN 0.386 nan 8.380 nan 0.000 0.529 524 T N 1.949 116.587 114.554 0.140 0.000 2.840 524 T HA 0.392 4.737 4.350 -0.008 0.000 0.287 524 T C -0.933 173.804 174.700 0.061 0.000 0.991 524 T CA -0.483 61.678 62.100 0.102 0.000 0.964 524 T CB 1.738 70.676 68.868 0.117 0.000 0.954 524 T HN 0.094 nan 8.240 nan 0.000 0.438 525 M N 4.091 123.715 119.600 0.040 0.000 2.227 525 M HA 0.521 4.996 4.480 -0.008 0.000 0.335 525 M C -1.114 175.188 176.300 0.004 0.000 1.053 525 M CA -0.443 54.867 55.300 0.016 0.000 0.973 525 M CB 1.091 33.697 32.600 0.009 0.000 1.623 525 M HN 0.586 nan 8.290 nan 0.000 0.434 526 R N 2.704 123.198 120.500 -0.010 0.000 2.740 526 R HA 0.702 5.037 4.340 -0.008 0.000 0.282 526 R C -1.155 175.121 176.300 -0.040 0.000 0.969 526 R CA -0.895 55.192 56.100 -0.021 0.000 0.918 526 R CB 2.519 32.806 30.300 -0.021 0.000 1.175 526 R HN 0.501 nan 8.270 nan 0.000 0.464 527 V N 3.494 123.383 119.914 -0.043 0.000 2.364 527 V HA 0.326 4.441 4.120 -0.008 0.000 0.272 527 V C -0.275 175.781 176.094 -0.064 0.000 1.036 527 V CA -0.538 61.727 62.300 -0.059 0.000 0.880 527 V CB 1.390 33.183 31.823 -0.050 0.000 0.991 527 V HN 0.429 nan 8.190 nan 0.000 0.460 528 V N 7.511 127.372 119.914 -0.088 0.000 2.656 528 V HA 0.489 4.604 4.120 -0.008 0.000 0.307 528 V C -2.412 173.611 176.094 -0.118 0.000 1.051 528 V CA -2.016 60.230 62.300 -0.090 0.000 0.893 528 V CB 2.508 34.276 31.823 -0.091 0.000 0.999 528 V HN 0.695 nan 8.190 nan 0.000 0.426 529 P HA 0.229 nan 4.420 nan 0.000 0.279 529 P C -0.465 176.762 177.300 -0.122 0.000 1.239 529 P CA -0.181 62.859 63.100 -0.101 0.000 0.789 529 P CB 0.897 32.560 31.700 -0.062 0.000 0.933 530 V N 5.930 125.751 119.914 -0.156 0.000 2.479 530 V HA 0.120 4.235 4.120 -0.008 0.000 0.281 530 V C -1.309 174.757 176.094 -0.048 0.000 1.031 530 V CA -0.909 61.302 62.300 -0.148 0.000 1.038 530 V CB 0.083 31.799 31.823 -0.178 0.000 0.981 530 V HN 0.648 nan 8.190 nan 0.000 0.478 531 P HA 0.000 nan 4.420 nan 0.000 0.216 531 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 531 P CB 0.000 31.700 31.700 -0.000 0.000 0.726