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 2vob_1_A DATA FIRST_RESID 5 DATA SEQUENCE QRASVSFNKP GHIPFGAVQG YAPGGVPAYS NKHDHYFSGE RNIEDNIFFG DATA SEQUENCE FKYQCVEFAR RWLLVRKGLL LPDVNWACHI FQLKEVRDAA TTESFAVLQV DATA SEQUENCE RNGTTTKPEA DALLVYPSTD ANPVGHVGTI TEVGDDYVCV ADQNYRFHKW DATA SEQUENCE ESSCAYKLKL DHRDGIWTII DDIDADEIEI PLGWLTFPGR ANRPEGAPPV DATA SEQUENCE ALHPSLHFKE PPKPYLLRRN FLPTESKANW LDMNNPAERL FVEEFGMXXX DATA SEQUENCE XXXXXXXXVS YYESNHEFHL RCVAYGTQLH AIFMEATAQV IESDEKLRLF DATA SEQUENCE AIPEEFWPRI RHSWKYQQTY ISGRFDFAFN NETGEVKCFE YNADSASTLL DATA SEQUENCE ECGLIQQKWA ESVGLDKQDT RGSGFAVERN LKMAWANSGA TGRVHFCVDE DATA SEQUENCE EREEQYTALY CMQAAEAVGL EGKLCILFDE FRFDDNGHVV DSDGVRVRNV DATA SEQUENCE WKTWMWESAI TDYYAAREER GENWKPSPKD KVRLCDLLLG DDWEILYFEP DATA SEQUENCE MWKVIPSNKA ILPMIYHNHP EHPAILKAEY ELTDELRKHG YAKKPIVXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXNMIYQQ LFEXXKQDDY YAIIGGWMIG DATA SEQUENCE DAFSGTGIRE XXXXXXXXXX PFAAVRIKTD KLPHPVTLKD IDKMAEDE 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.044 176.000 0.074 0.000 1.003 5 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 5 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 6 R N 1.263 121.826 120.500 0.105 0.000 2.389 6 R HA 0.578 4.915 4.340 -0.005 0.000 0.295 6 R C -0.476 175.976 176.300 0.253 0.000 1.075 6 R CA 0.105 56.306 56.100 0.169 0.000 1.005 6 R CB 0.875 31.306 30.300 0.218 0.000 0.987 6 R HN 0.319 nan 8.270 nan 0.000 0.452 7 A N 2.535 125.457 122.820 0.170 0.000 2.327 7 A HA 0.253 4.570 4.320 -0.005 0.000 0.283 7 A C 0.035 177.659 177.584 0.067 0.000 1.127 7 A CA -0.486 51.627 52.037 0.128 0.000 0.810 7 A CB 0.711 19.741 19.000 0.050 0.000 1.066 7 A HN 0.735 nan 8.150 nan 0.000 0.492 8 S N -0.099 115.630 115.700 0.048 0.000 2.571 8 S HA 0.270 4.736 4.470 -0.005 0.000 0.298 8 S C 0.441 174.900 174.600 -0.235 0.000 1.280 8 S CA 0.400 58.501 58.200 -0.165 0.000 1.052 8 S CB 0.000 63.161 63.200 -0.065 0.000 0.799 8 S HN 1.508 nan 8.310 nan 0.000 0.501 9 V N 0.037 119.734 119.914 -0.361 0.000 2.960 9 V HA 1.013 5.130 4.120 -0.005 0.000 0.315 9 V C -0.177 175.743 176.094 -0.290 0.000 1.087 9 V CA -0.629 61.498 62.300 -0.287 0.000 0.982 9 V CB 2.008 33.659 31.823 -0.286 0.000 1.039 9 V HN 0.795 nan 8.190 nan 0.000 0.437 10 S N 1.148 116.680 115.700 -0.281 0.000 2.567 10 S HA 0.634 5.100 4.470 -0.005 0.000 0.270 10 S C -0.515 173.925 174.600 -0.267 0.000 1.152 10 S CA -0.414 57.623 58.200 -0.272 0.000 0.835 10 S CB 1.539 64.641 63.200 -0.163 0.000 1.115 10 S HN 0.631 nan 8.310 nan 0.000 0.459 11 F N 1.927 121.809 119.950 -0.113 0.000 2.780 11 F HA 0.329 4.852 4.527 -0.007 0.000 0.299 11 F C 0.999 176.728 175.800 -0.118 0.000 1.146 11 F CA -0.039 57.877 58.000 -0.140 0.000 1.428 11 F CB -0.119 38.793 39.000 -0.147 0.000 1.115 11 F HN 0.407 nan 8.300 nan 0.000 0.583 12 N N 1.620 120.360 118.700 0.066 0.000 2.408 12 N HA 0.114 4.851 4.740 -0.005 0.000 0.257 12 N C -0.214 175.253 175.510 -0.071 0.000 1.064 12 N CA -0.025 53.033 53.050 0.012 0.000 0.952 12 N CB 0.743 39.242 38.487 0.020 0.000 1.093 12 N HN 0.127 nan 8.380 nan 0.000 0.490 13 K N 2.319 122.612 120.400 -0.178 0.000 2.156 13 K HA 0.358 4.675 4.320 -0.005 0.000 0.271 13 K C -2.282 174.178 176.600 -0.234 0.000 0.995 13 K CA -1.631 54.470 56.287 -0.310 0.000 0.890 13 K CB 0.795 32.913 32.500 -0.637 0.000 1.073 13 K HN 0.210 nan 8.250 nan 0.000 0.454 14 P HA -0.136 nan 4.420 nan 0.000 0.259 14 P C 0.563 177.906 177.300 0.072 0.000 1.163 14 P CA 1.194 64.282 63.100 -0.019 0.000 0.760 14 P CB 0.284 31.974 31.700 -0.016 0.000 0.762 15 G N 1.634 110.504 108.800 0.117 0.000 2.189 15 G HA2 -0.269 3.687 3.960 -0.005 0.000 0.267 15 G HA3 -0.269 3.687 3.960 -0.005 0.000 0.267 15 G C 0.135 175.224 174.900 0.315 0.000 0.975 15 G CA -0.134 45.079 45.100 0.188 0.000 0.644 15 G HN 0.711 nan 8.290 nan 0.000 0.537 16 H N 0.176 119.324 119.070 0.130 0.000 2.548 16 H HA 0.506 5.058 4.556 -0.005 0.000 0.331 16 H C 1.062 176.467 175.328 0.129 0.000 1.093 16 H CA -0.096 56.056 56.048 0.174 0.000 1.367 16 H CB 1.186 31.027 29.762 0.133 0.000 1.455 16 H HN 0.529 nan 8.280 nan 0.000 0.519 17 I N 0.918 121.626 120.570 0.229 0.000 2.566 17 I HA 0.465 4.632 4.170 -0.005 0.000 0.303 17 I C -2.703 173.493 176.117 0.133 0.000 0.983 17 I CA -2.727 58.654 61.300 0.135 0.000 1.235 17 I CB 1.349 39.383 38.000 0.058 0.000 1.386 17 I HN 0.258 nan 8.210 nan 0.000 0.494 18 P HA 0.028 nan 4.420 nan 0.000 0.268 18 P C -0.647 176.749 177.300 0.159 0.000 1.208 18 P CA -0.038 63.142 63.100 0.134 0.000 0.777 18 P CB 0.218 31.990 31.700 0.120 0.000 0.875 19 F N 2.063 122.048 119.950 0.057 0.000 2.604 19 F HA 0.179 4.703 4.527 -0.005 0.000 0.393 19 F C 1.569 177.465 175.800 0.160 0.000 1.043 19 F CA 2.050 60.120 58.000 0.116 0.000 1.227 19 F CB -0.476 38.574 39.000 0.082 0.000 1.016 19 F HN 0.660 nan 8.300 nan 0.000 0.556 20 G N 3.422 111.948 108.800 -0.456 0.000 2.205 20 G HA2 -0.190 3.766 3.960 -0.005 0.000 0.261 20 G HA3 -0.190 3.766 3.960 -0.005 0.000 0.261 20 G C 0.288 175.104 174.900 -0.139 0.000 0.980 20 G CA 0.034 44.929 45.100 -0.342 0.000 0.632 20 G HN 1.404 nan 8.290 nan 0.000 0.533 21 A N 0.056 122.830 122.820 -0.076 0.000 2.407 21 A HA 0.628 4.945 4.320 -0.005 0.000 0.248 21 A C 0.733 178.220 177.584 -0.161 0.000 1.082 21 A CA 0.381 52.383 52.037 -0.060 0.000 0.785 21 A CB 0.845 19.827 19.000 -0.030 0.000 1.020 21 A HN 1.152 nan 8.150 nan 0.000 0.489 22 V N 3.647 123.431 119.914 -0.218 0.000 2.439 22 V HA 0.002 4.119 4.120 -0.005 0.000 0.271 22 V C 1.190 176.964 176.094 -0.532 0.000 1.040 22 V CA 0.357 62.359 62.300 -0.495 0.000 1.002 22 V CB 0.349 31.889 31.823 -0.472 0.000 1.000 22 V HN 1.099 nan 8.190 nan 0.000 0.477 23 Q N 3.409 122.754 119.800 -0.759 0.000 2.096 23 Q HA 0.245 4.581 4.340 -0.005 0.000 0.197 23 Q C 1.066 176.303 176.000 -1.272 0.000 0.964 23 Q CA 1.051 56.294 55.803 -0.933 0.000 0.838 23 Q CB 0.350 28.437 28.738 -1.086 0.000 0.906 23 Q HN 0.982 nan 8.270 nan 0.000 0.444 24 G N -1.394 106.451 108.800 -1.592 0.000 2.335 24 G HA2 0.303 4.260 3.960 -0.005 0.000 0.291 24 G HA3 0.303 4.260 3.960 -0.005 0.000 0.291 24 G C -2.087 172.124 174.900 -1.148 0.000 1.261 24 G CA -0.925 43.501 45.100 -1.124 0.000 0.871 24 G HN 0.078 nan 8.290 nan 0.000 0.491 25 Y N 0.592 120.711 120.300 -0.301 0.000 2.361 25 Y HA 0.661 5.208 4.550 -0.005 0.000 0.337 25 Y C 0.763 176.807 175.900 0.240 0.000 0.965 25 Y CA -0.167 57.899 58.100 -0.056 0.000 1.091 25 Y CB 2.152 40.582 38.460 -0.050 0.000 1.182 25 Y HN 0.833 nan 8.280 nan 0.000 0.450 26 A N 4.960 128.060 122.820 0.466 0.000 2.425 26 A HA 0.461 4.777 4.320 -0.005 0.000 0.242 26 A C -2.526 175.252 177.584 0.324 0.000 1.077 26 A CA -1.421 50.878 52.037 0.436 0.000 0.781 26 A CB -0.250 19.072 19.000 0.537 0.000 1.020 26 A HN 0.466 nan 8.150 nan 0.000 0.494 27 P HA 0.253 nan 4.420 nan 0.000 0.265 27 P C 0.931 178.333 177.300 0.171 0.000 1.187 27 P CA 1.822 65.028 63.100 0.177 0.000 0.766 27 P CB 0.532 32.318 31.700 0.144 0.000 0.820 28 G N 1.888 110.743 108.800 0.092 0.000 2.175 28 G HA2 -0.051 3.906 3.960 -0.005 0.000 0.244 28 G HA3 -0.051 3.906 3.960 -0.005 0.000 0.244 28 G C 0.702 175.625 174.900 0.038 0.000 0.982 28 G CA 0.263 45.385 45.100 0.037 0.000 0.641 28 G HN 1.068 nan 8.290 nan 0.000 0.527 29 G N -1.844 107.011 108.800 0.092 0.000 2.212 29 G HA2 0.069 4.026 3.960 -0.005 0.000 0.255 29 G HA3 0.069 4.026 3.960 -0.005 0.000 0.255 29 G C 0.175 175.208 174.900 0.222 0.000 1.062 29 G CA 0.457 45.622 45.100 0.109 0.000 0.815 29 G HN 1.687 nan 8.290 nan 0.000 0.497 30 V N 1.897 121.954 119.914 0.239 0.000 2.334 30 V HA 0.416 4.533 4.120 -0.005 0.000 0.267 30 V C -1.292 174.842 176.094 0.067 0.000 1.040 30 V CA -1.682 60.703 62.300 0.142 0.000 0.866 30 V CB 1.281 33.177 31.823 0.122 0.000 1.019 30 V HN 0.290 nan 8.190 nan 0.000 0.468 31 P HA 0.304 nan 4.420 nan 0.000 0.276 31 P C -0.537 176.353 177.300 -0.683 0.000 1.230 31 P CA -0.020 62.524 63.100 -0.926 0.000 0.776 31 P CB 1.267 32.243 31.700 -1.206 0.000 0.888 32 A N 4.033 126.335 122.820 -0.863 0.000 2.276 32 A HA 0.581 4.898 4.320 -0.005 0.000 0.316 32 A C -0.990 176.023 177.584 -0.952 0.000 1.229 32 A CA -0.490 51.135 52.037 -0.686 0.000 0.851 32 A CB 0.137 18.682 19.000 -0.759 0.000 1.165 32 A HN 0.453 nan 8.150 nan 0.000 0.513 33 Y N 1.160 121.131 120.300 -0.547 0.000 2.387 33 Y HA 0.481 5.027 4.550 -0.005 0.000 0.336 33 Y C 1.118 176.715 175.900 -0.505 0.000 1.067 33 Y CA -0.329 57.328 58.100 -0.738 0.000 1.114 33 Y CB 1.792 39.370 38.460 -1.469 0.000 1.208 33 Y HN 0.651 nan 8.280 nan 0.000 0.458 34 S N 1.392 116.960 115.700 -0.220 0.000 2.537 34 S HA -0.063 4.404 4.470 -0.005 0.000 0.286 34 S C 0.624 175.296 174.600 0.120 0.000 1.299 34 S CA -0.281 57.930 58.200 0.019 0.000 1.067 34 S CB -0.007 63.238 63.200 0.075 0.000 0.864 34 S HN 0.763 nan 8.310 nan 0.000 0.494 35 N N 3.278 122.246 118.700 0.446 0.000 2.279 35 N HA 0.164 4.901 4.740 -0.005 0.000 0.226 35 N C 0.832 176.603 175.510 0.435 0.000 1.126 35 N CA 0.157 53.565 53.050 0.595 0.000 0.846 35 N CB -0.334 38.553 38.487 0.667 0.000 1.050 35 N HN 0.860 nan 8.380 nan 0.000 0.502 36 K N -1.653 118.873 120.400 0.210 0.000 9.671 36 K HA -0.338 3.979 4.320 -0.005 0.000 0.509 36 K C -0.875 175.373 176.600 -0.585 0.000 0.371 36 K CA 2.105 58.295 56.287 -0.162 0.000 1.956 36 K CB -1.102 31.078 32.500 -0.534 0.000 0.711 36 K HN 0.657 nan 8.250 nan 0.000 1.081 37 H N -0.139 118.457 119.070 -0.791 0.000 2.932 37 H HA 0.419 4.971 4.556 -0.005 0.000 0.307 37 H C -1.693 173.316 175.328 -0.532 0.000 1.391 37 H CA -0.479 54.904 56.048 -1.108 0.000 1.130 37 H CB 0.350 29.870 29.762 -0.402 0.000 1.836 37 H HN 0.251 nan 8.280 nan 0.000 0.522 38 D N -0.370 120.014 120.400 -0.027 0.000 2.414 38 D HA 0.134 4.771 4.640 -0.005 0.000 0.242 38 D C -0.117 176.252 176.300 0.115 0.000 1.129 38 D CA 0.271 54.297 54.000 0.043 0.000 0.885 38 D CB 0.112 40.751 40.800 -0.269 0.000 1.198 38 D HN 0.812 nan 8.370 nan 0.000 0.437 39 H N -1.159 118.092 119.070 0.302 0.000 3.237 39 H HA -0.249 4.304 4.556 -0.005 0.000 0.231 39 H C -0.570 174.919 175.328 0.269 0.000 1.148 39 H CA 0.665 56.861 56.048 0.246 0.000 1.155 39 H CB -2.467 27.407 29.762 0.187 0.000 1.210 39 H HN 0.651 nan 8.280 nan 0.000 0.317 40 Y N 0.931 121.321 120.300 0.149 0.000 2.442 40 Y HA 0.344 4.891 4.550 -0.006 0.000 0.330 40 Y C -0.325 175.719 175.900 0.240 0.000 1.129 40 Y CA -0.717 57.394 58.100 0.018 0.000 1.365 40 Y CB 0.207 38.451 38.460 -0.361 0.000 1.233 40 Y HN 0.108 nan 8.280 nan 0.000 0.529 41 F N 5.746 125.363 119.950 -0.555 0.000 2.427 41 F HA 0.293 4.816 4.527 -0.006 0.000 0.348 41 F C 0.863 176.234 175.800 -0.714 0.000 1.125 41 F CA -0.772 56.968 58.000 -0.435 0.000 0.989 41 F CB 1.376 40.266 39.000 -0.184 0.000 1.165 41 F HN 0.543 nan 8.300 nan 0.000 0.442 42 S N 3.038 118.117 115.700 -1.035 0.000 2.446 42 S HA 0.222 4.688 4.470 -0.005 0.000 0.225 42 S C 1.671 175.798 174.600 -0.788 0.000 1.016 42 S CA 0.580 58.300 58.200 -0.800 0.000 0.943 42 S CB -0.327 62.645 63.200 -0.381 0.000 0.786 42 S HN 1.738 nan 8.310 nan 0.000 0.508 43 G N 0.807 108.813 108.800 -1.324 0.000 2.179 43 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.260 43 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.260 43 G C -0.272 174.445 174.900 -0.305 0.000 0.977 43 G CA 0.312 44.876 45.100 -0.894 0.000 0.641 43 G HN 0.629 nan 8.290 nan 0.000 0.533 44 E N 0.742 120.845 120.200 -0.162 0.000 2.134 44 E HA 0.452 4.799 4.350 -0.005 0.000 0.278 44 E C 0.511 177.183 176.600 0.118 0.000 0.959 44 E CA -0.798 55.595 56.400 -0.010 0.000 0.783 44 E CB 1.063 30.733 29.700 -0.049 0.000 1.095 44 E HN 0.317 nan 8.360 nan 0.000 0.399 45 R N 2.086 122.580 120.500 -0.011 0.000 2.543 45 R HA 0.101 4.438 4.340 -0.005 0.000 0.277 45 R C -0.018 176.217 176.300 -0.108 0.000 1.074 45 R CA -0.259 55.726 56.100 -0.192 0.000 1.076 45 R CB 0.280 30.244 30.300 -0.561 0.000 0.993 45 R HN 0.324 nan 8.270 nan 0.000 0.459 46 N N 3.146 121.839 118.700 -0.012 0.000 2.485 46 N HA 0.227 4.964 4.740 -0.005 0.000 0.243 46 N C -1.303 174.299 175.510 0.152 0.000 0.987 46 N CA -0.251 52.827 53.050 0.046 0.000 0.940 46 N CB 0.460 38.989 38.487 0.069 0.000 1.122 46 N HN 0.408 nan 8.380 nan 0.000 0.509 47 I N 2.213 122.807 120.570 0.041 0.000 2.389 47 I HA 0.337 4.504 4.170 -0.005 0.000 0.288 47 I C -0.326 175.837 176.117 0.077 0.000 0.999 47 I CA -0.566 60.729 61.300 -0.008 0.000 1.129 47 I CB 1.580 39.476 38.000 -0.173 0.000 1.288 47 I HN 0.319 nan 8.210 nan 0.000 0.444 48 E N 5.378 125.674 120.200 0.160 0.000 2.256 48 E HA 0.272 4.619 4.350 -0.005 0.000 0.268 48 E C -1.188 175.460 176.600 0.079 0.000 0.877 48 E CA -0.787 55.719 56.400 0.175 0.000 0.757 48 E CB 1.540 31.426 29.700 0.311 0.000 1.183 48 E HN 0.495 nan 8.360 nan 0.000 0.418 49 D N 3.255 123.666 120.400 0.019 0.000 2.686 49 D HA -0.224 4.413 4.640 -0.005 0.000 0.235 49 D C -0.332 175.843 176.300 -0.208 0.000 1.160 49 D CA 0.761 54.730 54.000 -0.052 0.000 0.645 49 D CB -1.010 39.786 40.800 -0.007 0.000 1.039 49 D HN 0.699 nan 8.370 nan 0.000 0.423 50 N N -1.932 116.648 118.700 -0.200 0.000 2.778 50 N HA -0.235 4.502 4.740 -0.005 0.000 0.249 50 N C 0.101 175.438 175.510 -0.289 0.000 1.069 50 N CA 1.073 53.950 53.050 -0.288 0.000 0.831 50 N CB -1.369 36.736 38.487 -0.636 0.000 1.142 50 N HN 0.573 nan 8.380 nan 0.000 0.573 51 I N 0.901 121.290 120.570 -0.302 0.000 2.331 51 I HA 0.226 4.392 4.170 -0.005 0.000 0.292 51 I C 0.322 176.148 176.117 -0.485 0.000 0.998 51 I CA -0.827 60.206 61.300 -0.444 0.000 1.267 51 I CB 0.671 38.178 38.000 -0.821 0.000 1.386 51 I HN -0.122 nan 8.210 nan 0.000 0.476 52 F N 7.348 126.996 119.950 -0.503 0.000 2.375 52 F HA 0.360 4.883 4.527 -0.006 0.000 0.362 52 F C 0.006 175.543 175.800 -0.438 0.000 1.129 52 F CA -1.049 56.634 58.000 -0.527 0.000 1.154 52 F CB 0.265 38.907 39.000 -0.597 0.000 1.205 52 F HN 0.339 nan 8.300 nan 0.000 0.513 53 F N 3.538 123.370 119.950 -0.196 0.000 2.416 53 F HA 0.387 4.911 4.527 -0.006 0.000 0.296 53 F C 1.602 177.136 175.800 -0.444 0.000 1.099 53 F CA 0.846 58.694 58.000 -0.253 0.000 1.427 53 F CB -0.438 38.517 39.000 -0.076 0.000 1.079 53 F HN 0.666 nan 8.300 nan 0.000 0.536 54 G N -1.055 107.439 108.800 -0.510 0.000 2.340 54 G HA2 0.117 4.074 3.960 -0.005 0.000 0.282 54 G HA3 0.117 4.074 3.960 -0.005 0.000 0.282 54 G C -1.581 173.240 174.900 -0.131 0.000 1.312 54 G CA -1.384 43.455 45.100 -0.435 0.000 0.942 54 G HN -0.180 nan 8.290 nan 0.000 0.495 55 F N 1.804 121.902 119.950 0.247 0.000 2.396 55 F HA 0.528 5.053 4.527 -0.004 0.000 0.343 55 F C 1.305 177.131 175.800 0.043 0.000 1.104 55 F CA -0.268 57.858 58.000 0.209 0.000 1.161 55 F CB 1.449 40.664 39.000 0.357 0.000 1.146 55 F HN 0.251 nan 8.300 nan 0.000 0.522 56 K N 2.477 122.865 120.400 -0.020 0.000 2.355 56 K HA 0.068 4.385 4.320 -0.005 0.000 0.270 56 K C -1.179 175.398 176.600 -0.038 0.000 1.003 56 K CA -0.034 55.871 56.287 -0.638 0.000 0.957 56 K CB 0.350 32.310 32.500 -0.900 0.000 0.939 56 K HN 0.484 nan 8.250 nan 0.000 0.482 57 Y N 2.542 123.022 120.300 0.301 0.000 2.724 57 Y HA 0.068 4.615 4.550 -0.005 0.000 0.332 57 Y C 0.684 176.770 175.900 0.309 0.000 1.276 57 Y CA -0.280 57.960 58.100 0.232 0.000 1.597 57 Y CB -0.186 38.323 38.460 0.082 0.000 1.584 57 Y HN 0.375 nan 8.280 nan 0.000 0.478 58 Q N 0.158 120.221 119.800 0.440 0.000 2.316 58 Q HA 0.092 4.429 4.340 -0.005 0.000 0.215 58 Q C 1.363 177.583 176.000 0.365 0.000 1.020 58 Q CA -0.068 55.984 55.803 0.415 0.000 0.970 58 Q CB 0.969 29.969 28.738 0.436 0.000 1.187 58 Q HN 0.835 nan 8.270 nan 0.000 0.546 59 C N -2.008 117.483 119.300 0.318 0.000 2.457 59 C HA 0.004 4.460 4.460 -0.005 0.000 0.278 59 C C 2.213 177.341 174.990 0.230 0.000 1.309 59 C CA -0.033 59.135 59.018 0.250 0.000 1.735 59 C CB -0.944 26.904 27.740 0.180 0.000 1.992 59 C HN 0.631 nan 8.230 nan 0.000 0.493 60 V N 1.692 121.740 119.914 0.223 0.000 2.407 60 V HA -0.181 3.936 4.120 -0.005 0.000 0.248 60 V C 3.072 179.289 176.094 0.206 0.000 1.055 60 V CA 2.302 64.723 62.300 0.202 0.000 1.049 60 V CB -0.916 31.025 31.823 0.197 0.000 0.662 60 V HN 0.597 nan 8.190 nan 0.000 0.455 61 E N 0.286 120.629 120.200 0.237 0.000 2.070 61 E HA -0.280 4.066 4.350 -0.005 0.000 0.197 61 E C 2.127 178.873 176.600 0.242 0.000 1.004 61 E CA 1.922 58.458 56.400 0.227 0.000 0.805 61 E CB -0.306 29.556 29.700 0.270 0.000 0.744 61 E HN 0.564 nan 8.360 nan 0.000 0.451 62 F N 1.117 121.169 119.950 0.169 0.000 2.134 62 F HA -0.156 4.367 4.527 -0.005 0.000 0.299 62 F C 2.290 178.193 175.800 0.172 0.000 1.097 62 F CA 1.824 59.909 58.000 0.142 0.000 1.264 62 F CB -0.551 38.520 39.000 0.117 0.000 1.001 62 F HN 0.086 nan 8.300 nan 0.000 0.479 63 A N 0.513 123.482 122.820 0.250 0.000 1.892 63 A HA -0.265 4.052 4.320 -0.005 0.000 0.218 63 A C 2.381 180.076 177.584 0.184 0.000 1.188 63 A CA 2.044 54.206 52.037 0.208 0.000 0.631 63 A CB -0.924 18.202 19.000 0.210 0.000 0.822 63 A HN 0.492 nan 8.150 nan 0.000 0.447 64 R N -0.854 119.734 120.500 0.147 0.000 2.066 64 R HA -0.094 4.243 4.340 -0.005 0.000 0.232 64 R C 2.489 178.880 176.300 0.152 0.000 1.131 64 R CA 1.528 57.715 56.100 0.145 0.000 0.955 64 R CB -0.270 30.114 30.300 0.140 0.000 0.851 64 R HN 0.536 nan 8.270 nan 0.000 0.432 65 R N -0.541 120.008 120.500 0.082 0.000 2.081 65 R HA -0.199 4.138 4.340 -0.005 0.000 0.235 65 R C 2.024 178.182 176.300 -0.238 0.000 1.131 65 R CA 2.003 57.987 56.100 -0.193 0.000 0.960 65 R CB -0.546 29.351 30.300 -0.671 0.000 0.856 65 R HN 0.415 nan 8.270 nan 0.000 0.436 66 W N 0.911 121.904 121.300 -0.511 0.000 2.333 66 W HA -0.260 4.397 4.660 -0.005 0.000 0.316 66 W C 1.735 178.094 176.519 -0.266 0.000 1.215 66 W CA 1.461 58.515 57.345 -0.485 0.000 1.278 66 W CB -0.569 28.483 29.460 -0.680 0.000 1.154 66 W HN 0.195 nan 8.180 nan 0.000 0.486 67 L N 0.534 121.638 121.223 -0.199 0.000 2.127 67 L HA -0.161 4.176 4.340 -0.005 0.000 0.211 67 L C 2.246 178.813 176.870 -0.505 0.000 1.089 67 L CA 1.852 56.395 54.840 -0.496 0.000 0.757 67 L CB -1.311 40.659 42.059 -0.148 0.000 0.899 67 L HN 0.204 nan 8.230 nan 0.000 0.434 68 L N -1.645 119.414 121.223 -0.274 0.000 2.044 68 L HA -0.076 4.261 4.340 -0.005 0.000 0.205 68 L C 2.388 179.121 176.870 -0.229 0.000 1.075 68 L CA 1.578 56.311 54.840 -0.177 0.000 0.747 68 L CB -0.612 41.472 42.059 0.042 0.000 0.903 68 L HN 0.087 nan 8.230 nan 0.000 0.435 69 V N -0.506 119.250 119.914 -0.265 0.000 2.358 69 V HA -0.224 3.893 4.120 -0.005 0.000 0.246 69 V C 2.730 178.608 176.094 -0.360 0.000 1.047 69 V CA 1.818 63.963 62.300 -0.258 0.000 1.035 69 V CB -0.648 31.040 31.823 -0.225 0.000 0.658 69 V HN 0.393 nan 8.190 nan 0.000 0.452 70 R N 0.530 120.657 120.500 -0.622 0.000 2.075 70 R HA 0.020 4.357 4.340 -0.005 0.000 0.226 70 R C 1.982 177.972 176.300 -0.516 0.000 1.114 70 R CA 1.544 57.248 56.100 -0.660 0.000 0.972 70 R CB -0.087 29.455 30.300 -1.264 0.000 0.869 70 R HN 0.404 nan 8.270 nan 0.000 0.437 71 K N -1.794 118.253 120.400 -0.589 0.000 2.402 71 K HA 0.260 4.577 4.320 -0.005 0.000 0.204 71 K C 0.114 176.489 176.600 -0.375 0.000 1.056 71 K CA 0.538 56.548 56.287 -0.461 0.000 1.069 71 K CB 1.309 33.468 32.500 -0.569 0.000 0.888 71 K HN 0.341 nan 8.250 nan 0.000 0.546 72 G N 2.469 111.075 108.800 -0.323 0.000 2.221 72 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.265 72 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.265 72 G C -0.209 174.549 174.900 -0.237 0.000 1.041 72 G CA 0.257 45.221 45.100 -0.225 0.000 0.807 72 G HN 0.145 nan 8.290 nan 0.000 0.502 73 L N -0.999 120.046 121.223 -0.297 0.000 2.354 73 L HA 0.757 5.094 4.340 -0.005 0.000 0.269 73 L C -0.133 176.637 176.870 -0.168 0.000 1.005 73 L CA -1.372 53.307 54.840 -0.268 0.000 0.819 73 L CB 1.984 43.792 42.059 -0.419 0.000 1.311 73 L HN 0.090 nan 8.230 nan 0.000 0.423 74 L N 3.305 124.479 121.223 -0.082 0.000 2.280 74 L HA 0.452 4.789 4.340 -0.005 0.000 0.287 74 L C -0.612 176.266 176.870 0.012 0.000 1.023 74 L CA -0.358 54.463 54.840 -0.031 0.000 0.819 74 L CB 1.363 43.413 42.059 -0.016 0.000 1.212 74 L HN 0.436 nan 8.230 nan 0.000 0.420 75 L N 9.073 130.316 121.223 0.033 0.000 2.462 75 L HA 0.400 4.737 4.340 -0.005 0.000 0.272 75 L C -1.929 174.984 176.870 0.070 0.000 1.166 75 L CA -0.716 54.174 54.840 0.084 0.000 0.880 75 L CB 0.019 42.145 42.059 0.111 0.000 1.142 75 L HN 0.536 nan 8.230 nan 0.000 0.473 76 P HA 0.079 nan 4.420 nan 0.000 0.274 76 P C -1.076 176.276 177.300 0.088 0.000 1.260 76 P CA -0.479 62.672 63.100 0.085 0.000 0.793 76 P CB 0.437 32.195 31.700 0.095 0.000 1.048 77 D N -0.578 119.879 120.400 0.094 0.000 2.424 77 D HA 0.226 4.863 4.640 -0.005 0.000 0.244 77 D C -0.292 176.081 176.300 0.123 0.000 1.134 77 D CA 0.455 54.515 54.000 0.100 0.000 0.881 77 D CB 0.467 41.342 40.800 0.125 0.000 1.191 77 D HN 0.023 nan 8.370 nan 0.000 0.445 78 V N 3.242 123.242 119.914 0.143 0.000 2.817 78 V HA 0.181 4.297 4.120 -0.005 0.000 0.303 78 V C 0.129 176.357 176.094 0.224 0.000 1.151 78 V CA -0.679 61.730 62.300 0.181 0.000 0.929 78 V CB 2.014 33.960 31.823 0.205 0.000 1.030 78 V HN 0.426 nan 8.190 nan 0.000 0.427 79 N N 3.719 122.565 118.700 0.243 0.000 2.220 79 N HA 0.054 4.791 4.740 -0.005 0.000 0.182 79 N C -0.324 175.483 175.510 0.495 0.000 1.023 79 N CA 1.060 54.288 53.050 0.297 0.000 0.856 79 N CB 0.094 38.682 38.487 0.169 0.000 0.997 79 N HN 0.614 nan 8.380 nan 0.000 0.429 80 W N 0.708 122.113 121.300 0.176 0.000 2.429 80 W HA 0.584 5.241 4.660 -0.006 0.000 0.314 80 W C 1.037 177.584 176.519 0.046 0.000 1.062 80 W CA -1.615 55.765 57.345 0.058 0.000 1.211 80 W CB 0.657 30.034 29.460 -0.139 0.000 1.305 80 W HN 0.033 nan 8.180 nan 0.000 0.476 81 A N 2.345 125.293 122.820 0.214 0.000 1.948 81 A HA -0.268 4.049 4.320 -0.005 0.000 0.220 81 A C 1.989 179.669 177.584 0.160 0.000 1.177 81 A CA 2.448 54.584 52.037 0.164 0.000 0.636 81 A CB -1.066 17.995 19.000 0.101 0.000 0.815 81 A HN 0.847 nan 8.150 nan 0.000 0.449 82 C N -2.243 117.119 119.300 0.102 0.000 2.432 82 C HA -0.003 4.454 4.460 -0.005 0.000 0.282 82 C C 2.212 177.329 174.990 0.211 0.000 1.388 82 C CA 0.878 59.963 59.018 0.111 0.000 1.777 82 C CB -2.242 25.528 27.740 0.050 0.000 1.882 82 C HN 0.692 nan 8.230 nan 0.000 0.520 83 H N 0.479 119.724 119.070 0.292 0.000 2.529 83 H HA 0.212 4.765 4.556 -0.005 0.000 0.277 83 H C 2.050 177.505 175.328 0.211 0.000 0.999 83 H CA 0.781 56.973 56.048 0.240 0.000 1.256 83 H CB -0.025 29.860 29.762 0.206 0.000 1.402 83 H HN 0.442 nan 8.280 nan 0.000 0.566 84 I N 0.331 121.096 120.570 0.325 0.000 2.399 84 I HA -0.303 3.864 4.170 -0.005 0.000 0.254 84 I C 1.870 178.149 176.117 0.271 0.000 1.146 84 I CA 0.974 62.433 61.300 0.266 0.000 1.412 84 I CB -0.215 37.931 38.000 0.243 0.000 1.076 84 I HN 0.292 nan 8.210 nan 0.000 0.432 85 F N 1.599 121.629 119.950 0.134 0.000 2.365 85 F HA -0.194 4.330 4.527 -0.005 0.000 0.300 85 F C 2.186 178.024 175.800 0.063 0.000 1.090 85 F CA 1.381 59.430 58.000 0.082 0.000 1.408 85 F CB -0.166 38.877 39.000 0.071 0.000 1.060 85 F HN 0.042 nan 8.300 nan 0.000 0.534 86 Q N 0.330 120.177 119.800 0.079 0.000 2.360 86 Q HA 0.152 4.489 4.340 -0.005 0.000 0.202 86 Q C -0.116 175.868 176.000 -0.027 0.000 0.915 86 Q CA 0.007 55.791 55.803 -0.032 0.000 0.943 86 Q CB -0.155 28.608 28.738 0.043 0.000 1.064 86 Q HN 0.421 nan 8.270 nan 0.000 0.511 87 L N -1.450 119.785 121.223 0.020 0.000 2.367 87 L HA 0.281 4.618 4.340 -0.005 0.000 0.275 87 L C 0.385 177.254 176.870 -0.001 0.000 1.129 87 L CA 0.357 55.221 54.840 0.040 0.000 0.839 87 L CB 0.882 43.006 42.059 0.108 0.000 1.133 87 L HN -0.224 nan 8.230 nan 0.000 0.453 88 K N 2.306 122.708 120.400 0.003 0.000 2.367 88 K HA 0.234 4.551 4.320 -0.005 0.000 0.195 88 K C -0.246 176.368 176.600 0.023 0.000 1.060 88 K CA 0.463 56.739 56.287 -0.018 0.000 1.022 88 K CB 0.401 32.878 32.500 -0.038 0.000 0.894 88 K HN 0.883 nan 8.250 nan 0.000 0.540 89 E N 1.043 121.284 120.200 0.068 0.000 2.287 89 E HA 0.249 4.596 4.350 -0.005 0.000 0.274 89 E C -0.855 175.831 176.600 0.143 0.000 0.896 89 E CA -0.582 55.873 56.400 0.093 0.000 0.788 89 E CB 1.640 31.362 29.700 0.036 0.000 1.244 89 E HN -0.118 nan 8.360 nan 0.000 0.408 90 V N 1.241 121.289 119.914 0.224 0.000 3.267 90 V HA 0.737 4.854 4.120 -0.005 0.000 0.317 90 V C -0.319 175.868 176.094 0.156 0.000 1.131 90 V CA -0.963 61.450 62.300 0.188 0.000 1.031 90 V CB 1.700 33.651 31.823 0.214 0.000 1.159 90 V HN 0.697 nan 8.190 nan 0.000 0.454 91 R N 0.469 121.019 120.500 0.084 0.000 2.670 91 R HA 0.378 4.715 4.340 -0.005 0.000 0.289 91 R C -0.989 175.314 176.300 0.005 0.000 0.965 91 R CA -0.644 55.486 56.100 0.051 0.000 0.899 91 R CB 1.715 32.024 30.300 0.015 0.000 1.173 91 R HN 0.981 nan 8.270 nan 0.000 0.456 92 D N 2.009 122.413 120.400 0.007 0.000 2.401 92 D HA 0.016 4.653 4.640 -0.005 0.000 0.254 92 D C 0.771 177.057 176.300 -0.024 0.000 1.192 92 D CA 0.133 54.111 54.000 -0.037 0.000 0.885 92 D CB 1.454 42.249 40.800 -0.009 0.000 1.147 92 D HN 0.647 nan 8.370 nan 0.000 0.478 93 A N 4.213 127.011 122.820 -0.037 0.000 1.940 93 A HA -0.128 4.189 4.320 -0.005 0.000 0.219 93 A C 2.059 179.674 177.584 0.052 0.000 1.176 93 A CA 1.959 53.996 52.037 0.001 0.000 0.631 93 A CB -0.343 18.647 19.000 -0.018 0.000 0.814 93 A HN 0.691 nan 8.150 nan 0.000 0.446 94 A N -1.000 121.843 122.820 0.040 0.000 1.935 94 A HA 0.068 4.385 4.320 -0.005 0.000 0.214 94 A C 2.294 179.959 177.584 0.135 0.000 1.178 94 A CA 2.069 54.154 52.037 0.079 0.000 0.640 94 A CB -0.736 18.286 19.000 0.038 0.000 0.825 94 A HN 0.731 nan 8.150 nan 0.000 0.447 95 T N -4.582 110.009 114.554 0.061 0.000 3.014 95 T HA 0.123 4.470 4.350 -0.005 0.000 0.250 95 T C 1.144 175.774 174.700 -0.118 0.000 1.060 95 T CA 1.658 63.777 62.100 0.031 0.000 1.040 95 T CB -0.341 68.539 68.868 0.020 0.000 0.971 95 T HN 1.429 nan 8.240 nan 0.000 0.497 96 T N -0.596 113.893 114.554 -0.108 0.000 7.578 96 T HA -0.255 4.092 4.350 -0.005 0.000 0.299 96 T C -0.115 174.541 174.700 -0.075 0.000 2.097 96 T CA 1.365 63.384 62.100 -0.134 0.000 3.248 96 T CB -2.617 66.083 68.868 -0.281 0.000 2.014 96 T HN 0.758 nan 8.240 nan 0.000 1.198 97 E N 2.192 122.371 120.200 -0.035 0.000 2.413 97 E HA 0.400 4.747 4.350 -0.005 0.000 0.263 97 E C 0.834 177.460 176.600 0.044 0.000 1.015 97 E CA 0.266 56.667 56.400 0.002 0.000 0.916 97 E CB 0.647 30.363 29.700 0.026 0.000 0.947 97 E HN 0.731 nan 8.360 nan 0.000 0.440 98 S N 2.602 118.327 115.700 0.041 0.000 2.565 98 S HA 0.319 4.786 4.470 -0.005 0.000 0.276 98 S C -0.605 174.081 174.600 0.144 0.000 1.326 98 S CA -0.671 57.571 58.200 0.069 0.000 1.045 98 S CB 0.402 63.612 63.200 0.016 0.000 0.918 98 S HN 0.456 nan 8.310 nan 0.000 0.505 99 F N 1.764 121.724 119.950 0.016 0.000 2.547 99 F HA 0.650 5.174 4.527 -0.005 0.000 0.316 99 F C -0.291 175.545 175.800 0.060 0.000 1.121 99 F CA -0.748 57.276 58.000 0.040 0.000 0.911 99 F CB 1.490 40.524 39.000 0.055 0.000 1.179 99 F HN 0.935 nan 8.300 nan 0.000 0.443 100 A N 5.693 128.253 122.820 -0.434 0.000 2.301 100 A HA 0.635 4.952 4.320 -0.005 0.000 0.298 100 A C -0.624 176.858 177.584 -0.171 0.000 1.185 100 A CA -0.258 51.646 52.037 -0.222 0.000 0.830 100 A CB 0.549 19.413 19.000 -0.227 0.000 1.112 100 A HN 1.150 nan 8.150 nan 0.000 0.508 101 V N 1.335 121.269 119.914 0.033 0.000 3.134 101 V HA 0.774 4.891 4.120 -0.005 0.000 0.313 101 V C -0.255 175.774 176.094 -0.108 0.000 1.069 101 V CA -0.870 61.442 62.300 0.019 0.000 1.048 101 V CB 1.293 33.138 31.823 0.037 0.000 1.119 101 V HN 0.848 nan 8.190 nan 0.000 0.461 102 L N 2.277 123.401 121.223 -0.165 0.000 2.305 102 L HA 0.473 4.810 4.340 -0.005 0.000 0.284 102 L C 0.044 176.788 176.870 -0.211 0.000 1.013 102 L CA -0.081 54.662 54.840 -0.161 0.000 0.819 102 L CB 1.326 43.315 42.059 -0.117 0.000 1.227 102 L HN 0.968 nan 8.230 nan 0.000 0.417 103 Q N 3.699 123.352 119.800 -0.244 0.000 2.296 103 Q HA 0.425 4.762 4.340 -0.005 0.000 0.263 103 Q C -1.446 174.361 176.000 -0.322 0.000 1.026 103 Q CA -0.313 55.281 55.803 -0.349 0.000 0.912 103 Q CB 0.815 29.261 28.738 -0.487 0.000 1.198 103 Q HN 0.598 nan 8.270 nan 0.000 0.407 104 V N 5.601 125.268 119.914 -0.412 0.000 2.378 104 V HA 0.399 4.515 4.120 -0.005 0.000 0.288 104 V C -0.056 175.633 176.094 -0.675 0.000 1.016 104 V CA -0.809 61.151 62.300 -0.567 0.000 0.840 104 V CB 1.423 32.795 31.823 -0.751 0.000 0.994 104 V HN 0.789 nan 8.190 nan 0.000 0.431 105 R N 2.718 123.010 120.500 -0.345 0.000 2.543 105 R HA 0.187 4.524 4.340 -0.005 0.000 0.277 105 R C 0.229 176.277 176.300 -0.421 0.000 1.074 105 R CA -0.416 55.564 56.100 -0.200 0.000 1.076 105 R CB 0.409 30.693 30.300 -0.028 0.000 0.993 105 R HN 0.685 nan 8.270 nan 0.000 0.459 106 N N 0.528 119.054 118.700 -0.290 0.000 2.508 106 N HA 0.074 4.811 4.740 -0.005 0.000 0.264 106 N C 0.431 175.967 175.510 0.043 0.000 1.216 106 N CA 1.290 54.321 53.050 -0.031 0.000 0.943 106 N CB 0.881 39.409 38.487 0.069 0.000 1.113 106 N HN 0.721 nan 8.380 nan 0.000 0.447 107 G N 0.660 109.556 108.800 0.159 0.000 2.212 107 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.255 107 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.255 107 G C 0.131 175.100 174.900 0.114 0.000 1.062 107 G CA 0.704 45.881 45.100 0.128 0.000 0.815 107 G HN 1.006 nan 8.290 nan 0.000 0.497 108 T N -4.962 109.690 114.554 0.165 0.000 2.693 108 T HA 0.704 5.051 4.350 -0.005 0.000 0.278 108 T C 1.588 176.444 174.700 0.259 0.000 0.994 108 T CA 0.907 63.096 62.100 0.148 0.000 1.033 108 T CB 1.120 70.039 68.868 0.085 0.000 1.342 108 T HN 0.929 nan 8.240 nan 0.000 0.538 109 T N -1.253 113.436 114.554 0.225 0.000 3.113 109 T HA 0.141 4.488 4.350 -0.005 0.000 0.263 109 T C 0.717 175.666 174.700 0.416 0.000 1.143 109 T CA 0.303 62.591 62.100 0.314 0.000 1.090 109 T CB -0.824 68.161 68.868 0.194 0.000 0.922 109 T HN 0.648 nan 8.240 nan 0.000 0.521 110 T N 3.006 117.745 114.554 0.309 0.000 2.729 110 T HA 0.281 4.628 4.350 -0.005 0.000 0.296 110 T C -0.054 174.762 174.700 0.194 0.000 0.928 110 T CA -0.604 61.629 62.100 0.221 0.000 1.045 110 T CB 1.152 70.118 68.868 0.162 0.000 0.902 110 T HN 0.322 nan 8.240 nan 0.000 0.500 111 K N 5.060 125.327 120.400 -0.222 0.000 2.382 111 K HA 0.139 4.455 4.320 -0.005 0.000 0.275 111 K C -2.005 174.389 176.600 -0.343 0.000 1.009 111 K CA -1.603 54.202 56.287 -0.805 0.000 0.970 111 K CB 0.395 32.094 32.500 -1.335 0.000 0.934 111 K HN 0.286 nan 8.250 nan 0.000 0.479 112 P HA 0.017 nan 4.420 nan 0.000 0.270 112 P C -1.142 175.801 177.300 -0.595 0.000 1.223 112 P CA 0.201 62.733 63.100 -0.947 0.000 0.785 112 P CB 0.691 31.475 31.700 -1.526 0.000 0.923 113 E N -0.268 119.643 120.200 -0.482 0.000 2.288 113 E HA 0.533 4.880 4.350 -0.005 0.000 0.268 113 E C -0.440 176.028 176.600 -0.220 0.000 0.885 113 E CA -1.149 55.094 56.400 -0.261 0.000 0.767 113 E CB 1.955 31.601 29.700 -0.091 0.000 1.220 113 E HN 0.487 nan 8.360 nan 0.000 0.427 114 A N 2.482 125.218 122.820 -0.140 0.000 2.586 114 A HA 0.003 4.320 4.320 -0.005 0.000 0.231 114 A C -0.018 177.610 177.584 0.073 0.000 1.055 114 A CA 0.539 52.547 52.037 -0.049 0.000 0.756 114 A CB -0.065 18.928 19.000 -0.012 0.000 0.988 114 A HN 0.843 nan 8.150 nan 0.000 0.509 115 D N -1.594 118.901 120.400 0.159 0.000 2.739 115 D HA -0.097 4.539 4.640 -0.005 0.000 0.240 115 D C -0.083 176.531 176.300 0.523 0.000 1.114 115 D CA 1.494 55.767 54.000 0.456 0.000 0.695 115 D CB -1.737 39.329 40.800 0.443 0.000 1.078 115 D HN 1.274 nan 8.370 nan 0.000 0.434 116 A N 0.130 123.100 122.820 0.250 0.000 2.454 116 A HA 0.762 5.079 4.320 -0.005 0.000 0.302 116 A C -0.205 177.468 177.584 0.148 0.000 1.079 116 A CA -0.692 51.510 52.037 0.275 0.000 0.731 116 A CB 1.466 20.551 19.000 0.141 0.000 1.299 116 A HN 0.152 nan 8.150 nan 0.000 0.413 117 L N 2.087 123.476 121.223 0.275 0.000 2.255 117 L HA 0.329 4.666 4.340 -0.005 0.000 0.289 117 L C -0.587 176.412 176.870 0.215 0.000 1.046 117 L CA -0.614 54.339 54.840 0.189 0.000 0.816 117 L CB 1.015 43.259 42.059 0.308 0.000 1.197 117 L HN 0.660 nan 8.230 nan 0.000 0.427 118 L N 5.560 126.861 121.223 0.129 0.000 2.319 118 L HA 0.409 4.746 4.340 -0.005 0.000 0.280 118 L C -0.378 176.577 176.870 0.140 0.000 1.099 118 L CA 0.165 55.100 54.840 0.157 0.000 0.828 118 L CB 1.357 43.452 42.059 0.061 0.000 1.150 118 L HN 0.241 nan 8.230 nan 0.000 0.442 119 V N 5.908 125.897 119.914 0.125 0.000 2.487 119 V HA 0.386 4.503 4.120 -0.005 0.000 0.298 119 V C -0.610 175.510 176.094 0.043 0.000 1.028 119 V CA -0.687 61.688 62.300 0.126 0.000 0.860 119 V CB 1.183 33.102 31.823 0.159 0.000 0.991 119 V HN 0.565 nan 8.190 nan 0.000 0.427 120 Y N 5.679 125.975 120.300 -0.006 0.000 2.320 120 Y HA 0.465 5.012 4.550 -0.005 0.000 0.324 120 Y C -1.835 174.061 175.900 -0.008 0.000 1.190 120 Y CA -2.400 55.704 58.100 0.006 0.000 1.215 120 Y CB 1.652 40.151 38.460 0.065 0.000 1.221 120 Y HN 0.424 nan 8.280 nan 0.000 0.486 121 P HA 0.053 nan 4.420 nan 0.000 0.274 121 P C -0.818 176.539 177.300 0.095 0.000 1.237 121 P CA -0.455 62.689 63.100 0.073 0.000 0.793 121 P CB 0.849 32.568 31.700 0.032 0.000 0.977 122 S N 0.602 116.338 115.700 0.059 0.000 2.575 122 S HA 0.184 4.650 4.470 -0.005 0.000 0.295 122 S C 0.968 175.592 174.600 0.040 0.000 1.267 122 S CA 0.146 58.357 58.200 0.018 0.000 1.074 122 S CB -0.718 62.501 63.200 0.032 0.000 0.829 122 S HN 0.707 nan 8.310 nan 0.000 0.497 123 T N -0.346 114.225 114.554 0.028 0.000 2.804 123 T HA 0.398 4.745 4.350 -0.005 0.000 0.272 123 T C 0.501 175.209 174.700 0.013 0.000 0.986 123 T CA -0.823 61.298 62.100 0.037 0.000 0.999 123 T CB 0.847 69.749 68.868 0.057 0.000 1.307 123 T HN 0.303 nan 8.240 nan 0.000 0.586 124 D N 0.238 120.648 120.400 0.017 0.000 2.162 124 D HA 0.094 4.731 4.640 -0.005 0.000 0.203 124 D C 1.831 178.126 176.300 -0.009 0.000 0.967 124 D CA 1.250 55.253 54.000 0.005 0.000 0.840 124 D CB -0.209 40.596 40.800 0.009 0.000 0.972 124 D HN 0.699 nan 8.370 nan 0.000 0.482 125 A N 0.006 122.830 122.820 0.007 0.000 2.345 125 A HA 0.085 4.402 4.320 -0.005 0.000 0.225 125 A C 0.652 178.265 177.584 0.049 0.000 1.243 125 A CA -0.009 52.038 52.037 0.016 0.000 0.875 125 A CB 0.076 19.104 19.000 0.046 0.000 0.929 125 A HN -0.005 nan 8.150 nan 0.000 0.502 126 N N -0.610 118.102 118.700 0.021 0.000 2.666 126 N HA 0.245 4.982 4.740 -0.005 0.000 0.253 126 N C -2.698 172.762 175.510 -0.084 0.000 1.621 126 N CA -1.234 51.841 53.050 0.042 0.000 0.785 126 N CB 0.843 39.390 38.487 0.100 0.000 1.332 126 N HN -0.130 nan 8.380 nan 0.000 0.514 127 P HA -0.077 nan 4.420 nan 0.000 0.221 127 P C 1.089 177.944 177.300 -0.741 0.000 1.145 127 P CA 0.705 63.598 63.100 -0.346 0.000 0.795 127 P CB 0.627 32.124 31.700 -0.338 0.000 0.775 128 V N -2.179 117.287 119.914 -0.746 0.000 3.506 128 V HA 0.232 4.349 4.120 -0.005 0.000 0.263 128 V C 1.368 177.265 176.094 -0.329 0.000 1.203 128 V CA 1.174 62.904 62.300 -0.949 0.000 1.133 128 V CB -0.966 30.394 31.823 -0.771 0.000 0.802 128 V HN 0.352 nan 8.190 nan 0.000 0.459 129 G N 0.212 108.927 108.800 -0.142 0.000 2.598 129 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.244 129 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.244 129 G C -0.368 174.601 174.900 0.116 0.000 1.302 129 G CA 0.417 45.538 45.100 0.035 0.000 0.903 129 G HN 0.879 nan 8.290 nan 0.000 0.575 130 H N -2.242 116.837 119.070 0.014 0.000 3.064 130 H HA 0.680 5.233 4.556 -0.005 0.000 0.352 130 H C -1.313 174.044 175.328 0.047 0.000 1.260 130 H CA 0.155 56.153 56.048 -0.083 0.000 1.160 130 H CB 1.969 31.429 29.762 -0.503 0.000 1.879 130 H HN 1.323 nan 8.280 nan 0.000 0.544 131 V N 3.619 123.144 119.914 -0.648 0.000 2.789 131 V HA 0.923 5.040 4.120 -0.005 0.000 0.311 131 V C -0.347 175.372 176.094 -0.624 0.000 1.073 131 V CA 0.473 62.551 62.300 -0.370 0.000 0.921 131 V CB 1.510 33.304 31.823 -0.049 0.000 1.009 131 V HN 1.074 nan 8.190 nan 0.000 0.426 132 G N 2.920 111.562 108.800 -0.264 0.000 2.866 132 G HA2 0.638 4.594 3.960 -0.005 0.000 0.289 132 G HA3 0.638 4.594 3.960 -0.005 0.000 0.289 132 G C -1.065 173.754 174.900 -0.135 0.000 1.396 132 G CA -0.468 44.531 45.100 -0.167 0.000 0.848 132 G HN 0.679 nan 8.290 nan 0.000 0.515 133 T N 1.058 115.472 114.554 -0.234 0.000 2.786 133 T HA 0.435 4.782 4.350 -0.005 0.000 0.283 133 T C 0.078 174.552 174.700 -0.376 0.000 0.992 133 T CA -0.096 61.725 62.100 -0.465 0.000 0.954 133 T CB 0.955 69.316 68.868 -0.846 0.000 0.934 133 T HN 0.342 nan 8.240 nan 0.000 0.440 134 I N 3.856 124.242 120.570 -0.307 0.000 2.436 134 I HA 0.115 4.282 4.170 -0.005 0.000 0.289 134 I C 1.870 177.864 176.117 -0.205 0.000 1.083 134 I CA -0.139 61.009 61.300 -0.253 0.000 1.372 134 I CB 0.996 38.832 38.000 -0.274 0.000 1.408 134 I HN 0.792 nan 8.210 nan 0.000 0.516 135 T N 1.338 115.793 114.554 -0.166 0.000 3.044 135 T HA 0.130 4.477 4.350 -0.005 0.000 0.255 135 T C 0.461 175.147 174.700 -0.024 0.000 1.073 135 T CA 0.053 62.118 62.100 -0.057 0.000 1.125 135 T CB 0.335 69.176 68.868 -0.044 0.000 0.908 135 T HN 0.659 nan 8.240 nan 0.000 0.480 136 E N -0.132 120.030 120.200 -0.063 0.000 2.375 136 E HA 0.531 4.877 4.350 -0.005 0.000 0.280 136 E C -2.242 174.284 176.600 -0.123 0.000 0.972 136 E CA -0.873 55.501 56.400 -0.043 0.000 0.782 136 E CB 2.469 32.196 29.700 0.044 0.000 1.229 136 E HN 0.045 nan 8.360 nan 0.000 0.439 137 V N 2.587 122.372 119.914 -0.216 0.000 2.588 137 V HA 0.744 4.860 4.120 -0.005 0.000 0.304 137 V C 0.457 176.220 176.094 -0.551 0.000 1.042 137 V CA -0.057 61.996 62.300 -0.411 0.000 0.877 137 V CB 1.481 33.059 31.823 -0.410 0.000 0.996 137 V HN 0.777 nan 8.190 nan 0.000 0.425 138 G N 1.553 109.722 108.800 -1.052 0.000 2.938 138 G HA2 0.440 4.397 3.960 -0.005 0.000 0.258 138 G HA3 0.440 4.397 3.960 -0.005 0.000 0.258 138 G C -0.008 174.568 174.900 -0.538 0.000 1.356 138 G CA -0.245 44.274 45.100 -0.969 0.000 1.052 138 G HN 0.562 nan 8.290 nan 0.000 0.550 139 D N -0.294 119.961 120.400 -0.242 0.000 2.234 139 D HA 0.011 4.648 4.640 -0.005 0.000 0.205 139 D C 0.911 177.261 176.300 0.083 0.000 0.962 139 D CA 1.294 55.281 54.000 -0.021 0.000 0.855 139 D CB 0.344 41.183 40.800 0.065 0.000 0.951 139 D HN 0.508 nan 8.370 nan 0.000 0.500 140 D N -1.241 119.178 120.400 0.031 0.000 2.594 140 D HA 0.002 4.639 4.640 -0.005 0.000 0.256 140 D C -0.164 176.224 176.300 0.147 0.000 1.393 140 D CA -0.582 53.495 54.000 0.128 0.000 0.797 140 D CB -0.747 40.148 40.800 0.158 0.000 1.110 140 D HN 0.281 nan 8.370 nan 0.000 0.495 141 Y N -0.867 119.448 120.300 0.024 0.000 2.597 141 Y HA 0.700 5.247 4.550 -0.005 0.000 0.340 141 Y C -1.268 174.594 175.900 -0.064 0.000 1.097 141 Y CA -1.736 56.358 58.100 -0.009 0.000 1.037 141 Y CB 1.340 39.792 38.460 -0.013 0.000 1.305 141 Y HN -0.054 nan 8.280 nan 0.000 0.463 142 V N -1.039 118.900 119.914 0.041 0.000 2.680 142 V HA 0.753 4.870 4.120 -0.005 0.000 0.309 142 V C -0.649 175.493 176.094 0.080 0.000 1.052 142 V CA -1.089 61.178 62.300 -0.056 0.000 0.908 142 V CB 1.049 32.760 31.823 -0.188 0.000 1.001 142 V HN 1.089 nan 8.190 nan 0.000 0.431 143 C N 3.713 123.030 119.300 0.028 0.000 2.350 143 C HA 0.820 5.276 4.460 -0.005 0.000 0.348 143 C C 0.221 175.064 174.990 -0.245 0.000 1.260 143 C CA -0.386 58.577 59.018 -0.092 0.000 1.966 143 C CB 0.613 28.318 27.740 -0.058 0.000 2.380 143 C HN 0.813 nan 8.230 nan 0.000 0.535 144 V N 2.813 122.458 119.914 -0.449 0.000 2.531 144 V HA 0.719 4.836 4.120 -0.005 0.000 0.301 144 V C 0.162 175.788 176.094 -0.780 0.000 1.034 144 V CA -0.313 61.635 62.300 -0.587 0.000 0.865 144 V CB 1.555 32.947 31.823 -0.718 0.000 0.995 144 V HN 1.052 nan 8.190 nan 0.000 0.424 145 A N 4.194 126.681 122.820 -0.555 0.000 2.304 145 A HA 0.922 5.239 4.320 -0.005 0.000 0.323 145 A C -0.619 176.642 177.584 -0.539 0.000 1.195 145 A CA -0.317 51.395 52.037 -0.541 0.000 0.826 145 A CB 0.790 19.713 19.000 -0.127 0.000 1.184 145 A HN 0.985 nan 8.150 nan 0.000 0.496 146 D N 0.950 120.977 120.400 -0.622 0.000 2.768 146 D HA 0.423 5.060 4.640 -0.005 0.000 0.327 146 D C -0.825 175.193 176.300 -0.470 0.000 1.302 146 D CA -0.479 53.165 54.000 -0.593 0.000 0.897 146 D CB 0.366 41.089 40.800 -0.130 0.000 1.420 146 D HN 0.447 nan 8.370 nan 0.000 0.494 147 Q N -1.063 118.629 119.800 -0.180 0.000 2.433 147 Q HA 0.540 4.877 4.340 -0.005 0.000 0.279 147 Q C -0.743 175.335 176.000 0.130 0.000 1.105 147 Q CA -0.893 54.904 55.803 -0.010 0.000 0.815 147 Q CB 1.692 30.511 28.738 0.134 0.000 1.403 147 Q HN 0.582 nan 8.270 nan 0.000 0.435 148 N N -0.338 118.390 118.700 0.046 0.000 2.776 148 N HA -0.243 4.494 4.740 -0.005 0.000 0.249 148 N C -1.177 174.391 175.510 0.096 0.000 1.111 148 N CA 0.889 54.049 53.050 0.183 0.000 0.711 148 N CB -0.798 37.906 38.487 0.362 0.000 1.065 148 N HN 0.724 nan 8.380 nan 0.000 0.556 149 Y N -0.688 119.350 120.300 -0.438 0.000 2.846 149 Y HA 0.446 4.993 4.550 -0.005 0.000 0.258 149 Y C 0.750 176.330 175.900 -0.533 0.000 1.077 149 Y CA 0.516 58.339 58.100 -0.461 0.000 1.270 149 Y CB 0.466 38.634 38.460 -0.486 0.000 1.476 149 Y HN 0.018 nan 8.280 nan 0.000 0.460 150 R N -0.576 119.620 120.500 -0.507 0.000 2.686 150 R HA 0.382 4.719 4.340 -0.005 0.000 0.286 150 R C -1.283 174.624 176.300 -0.655 0.000 0.969 150 R CA -0.375 55.501 56.100 -0.373 0.000 0.898 150 R CB 1.004 31.352 30.300 0.079 0.000 1.183 150 R HN 0.020 nan 8.270 nan 0.000 0.456 151 F N 0.540 120.428 119.950 -0.104 0.000 2.683 151 F HA 0.208 4.732 4.527 -0.005 0.000 0.306 151 F C 0.416 176.154 175.800 -0.104 0.000 1.102 151 F CA -0.622 57.246 58.000 -0.221 0.000 1.244 151 F CB -0.001 38.670 39.000 -0.548 0.000 1.029 151 F HN 0.581 nan 8.300 nan 0.000 0.545 152 H N -1.632 117.466 119.070 0.048 0.000 2.546 152 H HA 0.441 4.993 4.556 -0.005 0.000 0.365 152 H C 0.127 175.537 175.328 0.137 0.000 1.220 152 H CA -1.269 54.848 56.048 0.116 0.000 1.386 152 H CB 0.649 30.483 29.762 0.120 0.000 1.510 152 H HN -0.174 nan 8.280 nan 0.000 0.591 153 K N 2.261 122.702 120.400 0.069 0.000 2.383 153 K HA 0.059 4.376 4.320 -0.005 0.000 0.286 153 K C -1.121 175.578 176.600 0.165 0.000 1.051 153 K CA -0.399 55.884 56.287 -0.007 0.000 0.974 153 K CB 0.068 32.591 32.500 0.039 0.000 0.968 153 K HN 0.433 nan 8.250 nan 0.000 0.475 154 W N 3.429 124.606 121.300 -0.206 0.000 2.193 154 W HA 0.086 4.743 4.660 -0.006 0.000 0.338 154 W C 0.870 177.401 176.519 0.019 0.000 1.310 154 W CA -0.407 56.889 57.345 -0.081 0.000 1.243 154 W CB -0.060 29.319 29.460 -0.135 0.000 1.165 154 W HN 0.734 nan 8.180 nan 0.000 0.566 155 E N 0.489 120.862 120.200 0.289 0.000 2.400 155 E HA 0.008 4.355 4.350 -0.005 0.000 0.195 155 E C 0.814 177.495 176.600 0.134 0.000 1.012 155 E CA 0.343 56.843 56.400 0.166 0.000 0.875 155 E CB 0.798 30.567 29.700 0.114 0.000 0.859 155 E HN 0.244 nan 8.360 nan 0.000 0.498 156 S N -0.519 115.272 115.700 0.152 0.000 3.081 156 S HA 0.168 4.635 4.470 -0.005 0.000 0.316 156 S C 0.339 175.061 174.600 0.204 0.000 1.089 156 S CA -0.276 57.992 58.200 0.114 0.000 0.897 156 S CB 1.038 64.252 63.200 0.024 0.000 1.358 156 S HN 0.084 nan 8.310 nan 0.000 0.678 157 S N 0.415 116.198 115.700 0.138 0.000 2.743 157 S HA 0.316 4.783 4.470 -0.005 0.000 0.230 157 S C 0.445 175.094 174.600 0.080 0.000 0.950 157 S CA -0.182 58.145 58.200 0.213 0.000 0.976 157 S CB -1.763 61.526 63.200 0.149 0.000 0.779 157 S HN 0.938 nan 8.310 nan 0.000 0.487 158 C N -2.336 116.813 119.300 -0.250 0.000 3.241 158 C HA 0.932 5.389 4.460 -0.005 0.000 0.312 158 C C 1.459 175.487 174.990 -1.604 0.000 1.350 158 C CA -0.357 58.136 59.018 -0.876 0.000 1.415 158 C CB 1.087 28.514 27.740 -0.522 0.000 1.770 158 C HN 0.263 nan 8.230 nan 0.000 0.466 159 A N 0.232 121.891 122.820 -1.935 0.000 1.930 159 A HA 0.479 4.796 4.320 -0.005 0.000 0.215 159 A C 0.506 177.848 177.584 -0.403 0.000 1.176 159 A CA 1.756 52.875 52.037 -1.530 0.000 0.632 159 A CB -0.348 18.157 19.000 -0.825 0.000 0.819 159 A HN 1.738 nan 8.150 nan 0.000 0.445 160 Y N -4.216 115.859 120.300 -0.376 0.000 2.677 160 Y HA 0.667 5.214 4.550 -0.005 0.000 0.334 160 Y C -0.952 174.859 175.900 -0.149 0.000 1.196 160 Y CA -1.760 56.227 58.100 -0.189 0.000 1.059 160 Y CB 0.694 39.096 38.460 -0.097 0.000 1.315 160 Y HN -0.183 nan 8.280 nan 0.000 0.455 161 K N 2.155 122.606 120.400 0.084 0.000 2.182 161 K HA 0.658 4.975 4.320 -0.005 0.000 0.262 161 K C -1.361 175.345 176.600 0.177 0.000 0.957 161 K CA -0.761 55.562 56.287 0.061 0.000 0.842 161 K CB 2.078 34.566 32.500 -0.020 0.000 1.099 161 K HN 0.690 nan 8.250 nan 0.000 0.438 162 L N 2.216 123.542 121.223 0.173 0.000 2.334 162 L HA 0.403 4.740 4.340 -0.005 0.000 0.273 162 L C 0.298 177.248 176.870 0.134 0.000 1.013 162 L CA -0.953 53.987 54.840 0.167 0.000 0.816 162 L CB 1.733 43.893 42.059 0.168 0.000 1.278 162 L HN 0.487 nan 8.230 nan 0.000 0.431 163 K N 2.221 122.689 120.400 0.113 0.000 2.448 163 K HA 0.148 4.465 4.320 -0.005 0.000 0.278 163 K C -1.085 175.575 176.600 0.100 0.000 1.009 163 K CA -0.293 56.060 56.287 0.109 0.000 0.995 163 K CB 0.668 33.219 32.500 0.086 0.000 0.917 163 K HN 0.313 nan 8.250 nan 0.000 0.481 164 L N 4.585 125.876 121.223 0.114 0.000 2.345 164 L HA 0.286 4.623 4.340 -0.005 0.000 0.274 164 L C -1.059 175.923 176.870 0.187 0.000 0.999 164 L CA -0.259 54.663 54.840 0.137 0.000 0.849 164 L CB 1.224 43.335 42.059 0.088 0.000 1.220 164 L HN 0.652 nan 8.230 nan 0.000 0.422 165 D N 2.677 123.178 120.400 0.170 0.000 2.225 165 D HA 0.269 4.906 4.640 -0.005 0.000 0.249 165 D C -1.057 175.305 176.300 0.103 0.000 1.052 165 D CA 0.112 54.182 54.000 0.118 0.000 0.909 165 D CB 0.651 41.495 40.800 0.073 0.000 1.186 165 D HN 0.652 nan 8.370 nan 0.000 0.431 166 H N 3.268 122.220 119.070 -0.195 0.000 2.906 166 H HA 0.405 4.958 4.556 -0.005 0.000 0.324 166 H C -1.187 173.932 175.328 -0.349 0.000 0.973 166 H CA -1.013 54.716 56.048 -0.532 0.000 1.321 166 H CB 0.837 30.095 29.762 -0.839 0.000 1.535 166 H HN 0.366 nan 8.280 nan 0.000 0.518 167 R N 4.723 124.976 120.500 -0.412 0.000 2.512 167 R HA 0.127 4.464 4.340 -0.005 0.000 0.291 167 R C -1.143 174.968 176.300 -0.315 0.000 1.097 167 R CA -0.375 55.521 56.100 -0.340 0.000 0.940 167 R CB 0.607 30.806 30.300 -0.169 0.000 1.198 167 R HN 0.812 nan 8.270 nan 0.000 0.429 168 D N 3.510 123.706 120.400 -0.341 0.000 2.723 168 D HA -0.165 4.471 4.640 -0.005 0.000 0.236 168 D C 0.739 176.913 176.300 -0.211 0.000 1.138 168 D CA 2.078 55.941 54.000 -0.228 0.000 0.676 168 D CB -1.057 39.664 40.800 -0.130 0.000 1.069 168 D HN 1.088 nan 8.370 nan 0.000 0.430 169 G N -1.313 107.280 108.800 -0.344 0.000 2.184 169 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.264 169 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.264 169 G C 0.245 175.097 174.900 -0.080 0.000 0.975 169 G CA 0.357 45.386 45.100 -0.119 0.000 0.642 169 G HN 0.470 nan 8.290 nan 0.000 0.536 170 I N 0.102 120.580 120.570 -0.153 0.000 2.336 170 I HA 0.505 4.672 4.170 -0.005 0.000 0.292 170 I C -0.206 175.878 176.117 -0.055 0.000 0.991 170 I CA -1.854 59.427 61.300 -0.032 0.000 1.227 170 I CB 0.763 38.757 38.000 -0.010 0.000 1.366 170 I HN 0.163 nan 8.210 nan 0.000 0.466 171 W N 5.316 126.724 121.300 0.179 0.000 2.376 171 W HA 0.503 5.160 4.660 -0.006 0.000 0.312 171 W C -0.193 176.415 176.519 0.148 0.000 1.060 171 W CA -0.396 57.041 57.345 0.153 0.000 1.221 171 W CB 1.628 31.154 29.460 0.111 0.000 1.281 171 W HN 0.329 nan 8.180 nan 0.000 0.456 172 T N 4.655 119.395 114.554 0.311 0.000 2.890 172 T HA 0.442 4.789 4.350 -0.005 0.000 0.295 172 T C -0.332 174.475 174.700 0.178 0.000 0.993 172 T CA -0.672 61.560 62.100 0.219 0.000 0.979 172 T CB 0.798 69.743 68.868 0.128 0.000 0.967 172 T HN 0.133 nan 8.240 nan 0.000 0.441 173 I N 3.916 124.582 120.570 0.160 0.000 2.452 173 I HA 0.304 4.470 4.170 -0.005 0.000 0.287 173 I C -0.259 175.888 176.117 0.049 0.000 1.079 173 I CA -0.191 61.156 61.300 0.078 0.000 1.387 173 I CB 0.425 38.441 38.000 0.027 0.000 1.404 173 I HN 0.493 nan 8.210 nan 0.000 0.522 174 I N 5.929 126.530 120.570 0.053 0.000 2.436 174 I HA 0.203 4.370 4.170 -0.005 0.000 0.289 174 I C -0.268 175.888 176.117 0.064 0.000 1.010 174 I CA -0.480 60.848 61.300 0.047 0.000 1.098 174 I CB 1.732 39.763 38.000 0.053 0.000 1.266 174 I HN 0.441 nan 8.210 nan 0.000 0.434 175 D N 6.481 126.927 120.400 0.076 0.000 2.411 175 D HA 0.129 4.766 4.640 -0.005 0.000 0.225 175 D C -0.407 175.945 176.300 0.086 0.000 1.156 175 D CA -0.066 54.010 54.000 0.127 0.000 0.874 175 D CB 0.833 41.795 40.800 0.271 0.000 1.034 175 D HN 0.567 nan 8.370 nan 0.000 0.502 176 D N 3.278 123.711 120.400 0.056 0.000 2.650 176 D HA 0.063 4.700 4.640 -0.005 0.000 0.265 176 D C 1.556 177.861 176.300 0.008 0.000 1.339 176 D CA -0.291 53.728 54.000 0.031 0.000 0.816 176 D CB -0.429 40.390 40.800 0.031 0.000 1.091 176 D HN 0.334 nan 8.370 nan 0.000 0.483 177 I N 0.428 120.993 120.570 -0.009 0.000 2.090 177 I HA -0.187 3.979 4.170 -0.005 0.000 0.236 177 I C 0.202 176.290 176.117 -0.048 0.000 1.064 177 I CA 1.169 62.445 61.300 -0.040 0.000 1.324 177 I CB -0.189 37.756 38.000 -0.092 0.000 1.044 177 I HN -0.099 nan 8.210 nan 0.000 0.399 178 D N 0.621 120.982 120.400 -0.064 0.000 2.389 178 D HA 0.223 4.860 4.640 -0.005 0.000 0.247 178 D C 0.871 177.153 176.300 -0.029 0.000 1.128 178 D CA 0.383 54.349 54.000 -0.056 0.000 0.884 178 D CB 1.309 42.061 40.800 -0.080 0.000 1.194 178 D HN 0.199 nan 8.370 nan 0.000 0.441 179 A N 2.725 125.532 122.820 -0.023 0.000 1.873 179 A HA -0.175 4.142 4.320 -0.005 0.000 0.215 179 A C 1.516 179.096 177.584 -0.006 0.000 1.186 179 A CA 1.259 53.289 52.037 -0.011 0.000 0.616 179 A CB -0.173 18.821 19.000 -0.011 0.000 0.823 179 A HN 0.536 nan 8.150 nan 0.000 0.442 180 D N 0.161 120.556 120.400 -0.008 0.000 2.120 180 D HA -0.015 4.621 4.640 -0.005 0.000 0.202 180 D C 0.434 176.735 176.300 0.002 0.000 0.972 180 D CA 0.718 54.716 54.000 -0.003 0.000 0.837 180 D CB -0.389 40.408 40.800 -0.006 0.000 0.989 180 D HN 0.574 nan 8.370 nan 0.000 0.469 181 E N 0.853 121.051 120.200 -0.003 0.000 1.802 181 E HA 0.202 4.549 4.350 -0.005 0.000 0.265 181 E C -0.219 176.395 176.600 0.022 0.000 1.168 181 E CA -0.148 56.256 56.400 0.006 0.000 1.033 181 E CB 0.260 29.954 29.700 -0.010 0.000 1.095 181 E HN 0.235 nan 8.360 nan 0.000 0.436 182 I N 3.366 123.955 120.570 0.031 0.000 2.322 182 I HA 0.033 4.200 4.170 -0.005 0.000 0.292 182 I C 0.444 176.602 176.117 0.069 0.000 1.060 182 I CA -0.087 61.240 61.300 0.046 0.000 1.309 182 I CB 0.430 38.451 38.000 0.034 0.000 1.415 182 I HN 0.186 nan 8.210 nan 0.000 0.492 183 E N 7.485 127.752 120.200 0.111 0.000 2.179 183 E HA 0.502 4.849 4.350 -0.005 0.000 0.275 183 E C -0.454 176.192 176.600 0.076 0.000 0.945 183 E CA -0.583 55.904 56.400 0.146 0.000 0.792 183 E CB 2.613 32.502 29.700 0.315 0.000 1.125 183 E HN 0.448 nan 8.360 nan 0.000 0.397 184 I N 4.468 125.051 120.570 0.023 0.000 2.371 184 I HA 0.217 4.384 4.170 -0.005 0.000 0.282 184 I C -2.145 173.897 176.117 -0.125 0.000 1.031 184 I CA -2.090 59.187 61.300 -0.039 0.000 1.180 184 I CB 1.169 39.164 38.000 -0.008 0.000 1.336 184 I HN 0.043 nan 8.210 nan 0.000 0.467 185 P HA 0.007 nan 4.420 nan 0.000 0.269 185 P C 0.873 178.026 177.300 -0.244 0.000 1.205 185 P CA 0.067 62.949 63.100 -0.364 0.000 0.780 185 P CB 0.868 32.318 31.700 -0.416 0.000 0.858 186 L N 0.110 121.117 121.223 -0.358 0.000 2.109 186 L HA 0.120 4.457 4.340 -0.005 0.000 0.207 186 L C 1.444 177.910 176.870 -0.673 0.000 1.086 186 L CA 1.658 56.126 54.840 -0.620 0.000 0.760 186 L CB -0.691 40.713 42.059 -1.091 0.000 0.910 186 L HN 0.712 nan 8.230 nan 0.000 0.437 187 G N -1.917 106.609 108.800 -0.456 0.000 2.368 187 G HA2 0.161 4.118 3.960 -0.005 0.000 0.269 187 G HA3 0.161 4.118 3.960 -0.005 0.000 0.269 187 G C -2.383 172.613 174.900 0.160 0.000 1.291 187 G CA -0.346 44.620 45.100 -0.223 0.000 0.903 187 G HN 0.135 nan 8.290 nan 0.000 0.483 188 W N -1.014 120.410 121.300 0.206 0.000 3.074 188 W HA 0.805 5.462 4.660 -0.006 0.000 0.332 188 W C -1.412 175.159 176.519 0.088 0.000 1.253 188 W CA -1.415 56.002 57.345 0.121 0.000 1.180 188 W CB 1.000 30.471 29.460 0.018 0.000 1.445 188 W HN 0.441 nan 8.180 nan 0.000 0.573 189 L N 3.247 124.600 121.223 0.217 0.000 2.296 189 L HA 0.662 4.998 4.340 -0.005 0.000 0.286 189 L C 0.511 177.225 176.870 -0.260 0.000 1.023 189 L CA -0.767 54.026 54.840 -0.078 0.000 0.812 189 L CB 1.678 43.678 42.059 -0.099 0.000 1.223 189 L HN 0.652 nan 8.230 nan 0.000 0.421 190 T N -1.368 112.977 114.554 -0.348 0.000 2.952 190 T HA 0.623 4.970 4.350 -0.005 0.000 0.286 190 T C -0.404 173.874 174.700 -0.704 0.000 1.024 190 T CA -0.492 61.390 62.100 -0.364 0.000 1.029 190 T CB 1.362 70.237 68.868 0.011 0.000 1.094 190 T HN 0.225 nan 8.240 nan 0.000 0.515 191 F N 1.423 121.525 119.950 0.252 0.000 2.471 191 F HA 0.370 4.893 4.527 -0.005 0.000 0.318 191 F C -2.362 173.647 175.800 0.348 0.000 1.308 191 F CA -2.530 55.685 58.000 0.357 0.000 1.162 191 F CB 0.573 39.711 39.000 0.230 0.000 1.383 191 F HN 0.319 nan 8.300 nan 0.000 0.552 192 P HA 0.204 nan 4.420 nan 0.000 0.267 192 P C 0.980 178.444 177.300 0.273 0.000 1.205 192 P CA 0.822 64.043 63.100 0.202 0.000 0.765 192 P CB 1.159 32.903 31.700 0.073 0.000 0.828 193 G N 2.076 111.014 108.800 0.229 0.000 2.175 193 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.244 193 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.244 193 G C 0.231 175.288 174.900 0.262 0.000 0.982 193 G CA -0.204 45.024 45.100 0.214 0.000 0.641 193 G HN 0.742 nan 8.290 nan 0.000 0.527 194 R N 1.096 121.767 120.500 0.285 0.000 2.288 194 R HA 0.764 5.101 4.340 -0.005 0.000 0.326 194 R C 0.534 176.861 176.300 0.045 0.000 0.959 194 R CA 0.275 56.432 56.100 0.095 0.000 0.834 194 R CB 0.444 30.653 30.300 -0.152 0.000 1.157 194 R HN 0.811 nan 8.270 nan 0.000 0.470 195 A N 4.038 126.866 122.820 0.014 0.000 2.366 195 A HA 0.292 4.609 4.320 -0.005 0.000 0.249 195 A C -0.357 177.194 177.584 -0.054 0.000 1.084 195 A CA -0.481 51.555 52.037 -0.002 0.000 0.794 195 A CB 0.143 19.142 19.000 -0.002 0.000 1.034 195 A HN 0.843 nan 8.150 nan 0.000 0.491 196 N N 1.003 119.675 118.700 -0.048 0.000 2.492 196 N HA 0.095 4.832 4.740 -0.005 0.000 0.260 196 N C 0.014 175.471 175.510 -0.090 0.000 1.215 196 N CA 0.250 53.245 53.050 -0.092 0.000 0.923 196 N CB 0.356 38.809 38.487 -0.056 0.000 1.092 196 N HN 0.551 nan 8.380 nan 0.000 0.448 197 R N 1.534 121.959 120.500 -0.125 0.000 2.643 197 R HA 0.158 4.495 4.340 -0.005 0.000 0.270 197 R C -1.905 174.352 176.300 -0.071 0.000 1.061 197 R CA -0.960 55.080 56.100 -0.100 0.000 1.107 197 R CB -0.265 29.962 30.300 -0.121 0.000 0.999 197 R HN 0.353 nan 8.270 nan 0.000 0.460 198 P HA -0.080 nan 4.420 nan 0.000 0.267 198 P C -0.637 176.641 177.300 -0.038 0.000 1.200 198 P CA -0.069 63.009 63.100 -0.037 0.000 0.772 198 P CB 0.445 32.127 31.700 -0.030 0.000 0.855 199 E N 1.816 121.998 120.200 -0.029 0.000 2.529 199 E HA 0.131 4.477 4.350 -0.005 0.000 0.259 199 E C 1.021 177.605 176.600 -0.027 0.000 0.966 199 E CA 0.765 57.149 56.400 -0.028 0.000 0.937 199 E CB -0.639 29.049 29.700 -0.021 0.000 0.923 199 E HN 0.757 nan 8.360 nan 0.000 0.468 200 G N 2.489 111.271 108.800 -0.030 0.000 2.184 200 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.264 200 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.264 200 G C 0.332 175.217 174.900 -0.026 0.000 0.975 200 G CA 0.128 45.212 45.100 -0.027 0.000 0.642 200 G HN 0.925 nan 8.290 nan 0.000 0.536 201 A N 1.036 123.838 122.820 -0.030 0.000 2.445 201 A HA 0.631 4.947 4.320 -0.005 0.000 0.242 201 A C -0.565 177.003 177.584 -0.027 0.000 1.075 201 A CA -0.124 51.895 52.037 -0.030 0.000 0.777 201 A CB 0.171 19.147 19.000 -0.039 0.000 1.013 201 A HN 0.394 nan 8.150 nan 0.000 0.493 202 P HA 0.343 nan 4.420 nan 0.000 0.274 202 P C -2.612 174.679 177.300 -0.016 0.000 1.237 202 P CA -1.080 62.011 63.100 -0.015 0.000 0.793 202 P CB -0.599 31.095 31.700 -0.010 0.000 0.977 203 P HA 0.008 nan 4.420 nan 0.000 0.268 203 P C -0.350 176.949 177.300 -0.003 0.000 1.208 203 P CA -0.079 63.019 63.100 -0.003 0.000 0.777 203 P CB 0.114 31.822 31.700 0.013 0.000 0.875 204 V N 1.454 121.365 119.914 -0.005 0.000 2.599 204 V HA 0.202 4.319 4.120 -0.005 0.000 0.300 204 V C 0.830 176.936 176.094 0.020 0.000 1.034 204 V CA 0.254 62.551 62.300 -0.005 0.000 1.115 204 V CB -0.033 31.780 31.823 -0.018 0.000 0.934 204 V HN 0.690 nan 8.190 nan 0.000 0.485 205 A N 6.463 129.297 122.820 0.024 0.000 2.444 205 A HA 0.568 4.885 4.320 -0.005 0.000 0.332 205 A C -0.462 177.165 177.584 0.072 0.000 1.430 205 A CA -0.518 51.547 52.037 0.046 0.000 0.975 205 A CB 0.027 19.045 19.000 0.030 0.000 1.147 205 A HN 0.781 nan 8.150 nan 0.000 0.524 206 L N 3.295 124.585 121.223 0.111 0.000 2.540 206 L HA 0.001 4.338 4.340 -0.005 0.000 0.276 206 L C 1.033 178.010 176.870 0.178 0.000 1.212 206 L CA 0.445 55.380 54.840 0.158 0.000 0.893 206 L CB -0.022 42.146 42.059 0.182 0.000 1.138 206 L HN 0.723 nan 8.230 nan 0.000 0.491 207 H N 7.073 126.164 119.070 0.035 0.000 3.064 207 H HA -0.005 4.548 4.556 -0.005 0.000 0.329 207 H C -1.764 173.471 175.328 -0.155 0.000 1.020 207 H CA -0.893 55.132 56.048 -0.038 0.000 1.402 207 H CB 1.082 30.828 29.762 -0.026 0.000 1.379 207 H HN 0.517 nan 8.280 nan 0.000 0.594 208 P HA -0.182 nan 4.420 nan 0.000 0.218 208 P C 1.585 178.755 177.300 -0.217 0.000 1.148 208 P CA 1.996 64.720 63.100 -0.626 0.000 0.822 208 P CB 0.055 31.479 31.700 -0.460 0.000 0.784 209 S N -0.805 114.989 115.700 0.158 0.000 2.419 209 S HA -0.110 4.357 4.470 -0.005 0.000 0.233 209 S C 1.700 176.362 174.600 0.103 0.000 1.016 209 S CA 1.090 59.372 58.200 0.137 0.000 0.974 209 S CB -1.459 61.826 63.200 0.141 0.000 0.786 209 S HN 0.137 nan 8.310 nan 0.000 0.492 210 L N 0.495 121.800 121.223 0.136 0.000 2.607 210 L HA 0.266 4.603 4.340 -0.005 0.000 0.228 210 L C 0.797 177.807 176.870 0.233 0.000 1.123 210 L CA -0.137 54.793 54.840 0.150 0.000 0.890 210 L CB -0.421 41.714 42.059 0.126 0.000 1.103 210 L HN 0.375 nan 8.230 nan 0.000 0.468 211 H N -0.232 118.884 119.070 0.077 0.000 2.852 211 H HA -0.057 4.496 4.556 -0.005 0.000 0.362 211 H C -0.284 175.126 175.328 0.136 0.000 1.122 211 H CA -0.748 55.350 56.048 0.083 0.000 1.419 211 H CB 0.752 30.548 29.762 0.057 0.000 1.401 211 H HN -0.094 nan 8.280 nan 0.000 0.609 212 F N 3.231 123.236 119.950 0.091 0.000 2.571 212 F HA 0.016 4.540 4.527 -0.006 0.000 0.384 212 F C 0.113 175.942 175.800 0.048 0.000 1.058 212 F CA -0.150 57.884 58.000 0.057 0.000 1.200 212 F CB -0.103 38.892 39.000 -0.008 0.000 1.077 212 F HN 0.337 nan 8.300 nan 0.000 0.558 213 K N 5.047 125.197 120.400 -0.415 0.000 2.098 213 K HA 0.199 4.516 4.320 -0.005 0.000 0.257 213 K C -0.244 175.876 176.600 -0.799 0.000 0.999 213 K CA -0.815 55.215 56.287 -0.427 0.000 0.924 213 K CB 0.809 33.182 32.500 -0.212 0.000 1.028 213 K HN 0.586 nan 8.250 nan 0.000 0.466 214 E N 3.413 123.351 120.200 -0.437 0.000 2.415 214 E HA 0.004 4.351 4.350 -0.005 0.000 0.260 214 E C -1.963 174.454 176.600 -0.304 0.000 1.016 214 E CA -1.281 54.910 56.400 -0.348 0.000 0.924 214 E CB -0.001 29.612 29.700 -0.145 0.000 0.961 214 E HN 0.297 nan 8.360 nan 0.000 0.459 215 P HA 0.144 nan 4.420 nan 0.000 0.274 215 P C -2.451 174.834 177.300 -0.025 0.000 1.246 215 P CA -1.316 61.717 63.100 -0.111 0.000 0.795 215 P CB -0.209 31.486 31.700 -0.009 0.000 1.006 216 P HA 0.118 nan 4.420 nan 0.000 0.271 216 P C -0.049 177.306 177.300 0.091 0.000 1.218 216 P CA -0.235 62.905 63.100 0.067 0.000 0.780 216 P CB 0.645 32.409 31.700 0.107 0.000 0.901 217 K N 3.640 124.106 120.400 0.110 0.000 2.561 217 K HA 0.007 4.324 4.320 -0.005 0.000 0.280 217 K C -1.989 174.735 176.600 0.208 0.000 0.975 217 K CA -0.775 55.600 56.287 0.147 0.000 1.024 217 K CB -0.529 32.063 32.500 0.152 0.000 0.883 217 K HN 0.316 nan 8.250 nan 0.000 0.496 218 P HA -0.028 nan 4.420 nan 0.000 0.267 218 P C -1.458 176.109 177.300 0.445 0.000 1.200 218 P CA 0.402 63.654 63.100 0.254 0.000 0.772 218 P CB 0.112 31.989 31.700 0.295 0.000 0.855 219 Y N 0.971 121.408 120.300 0.228 0.000 2.553 219 Y HA 0.801 5.347 4.550 -0.006 0.000 0.347 219 Y C -1.810 174.006 175.900 -0.139 0.000 1.019 219 Y CA -1.718 56.505 58.100 0.204 0.000 1.032 219 Y CB 1.470 40.021 38.460 0.152 0.000 1.284 219 Y HN 0.169 nan 8.280 nan 0.000 0.466 220 L N 4.391 125.746 121.223 0.221 0.000 2.518 220 L HA 0.554 4.891 4.340 -0.005 0.000 0.262 220 L C -2.078 174.938 176.870 0.243 0.000 0.982 220 L CA -0.543 54.249 54.840 -0.079 0.000 0.873 220 L CB 1.396 43.128 42.059 -0.544 0.000 1.198 220 L HN 0.806 nan 8.230 nan 0.000 0.427 221 L N 4.196 125.560 121.223 0.236 0.000 2.333 221 L HA 0.580 4.917 4.340 -0.005 0.000 0.280 221 L C 0.123 176.933 176.870 -0.100 0.000 1.004 221 L CA -0.758 54.134 54.840 0.087 0.000 0.820 221 L CB 2.018 44.063 42.059 -0.022 0.000 1.247 221 L HN 0.543 nan 8.230 nan 0.000 0.416 222 R N 3.666 124.016 120.500 -0.249 0.000 2.316 222 R HA 0.272 4.609 4.340 -0.005 0.000 0.314 222 R C -0.702 175.313 176.300 -0.476 0.000 1.069 222 R CA -0.435 55.276 56.100 -0.649 0.000 0.959 222 R CB 0.421 30.354 30.300 -0.611 0.000 0.987 222 R HN 0.500 nan 8.270 nan 0.000 0.446 223 R N 3.109 123.220 120.500 -0.649 0.000 2.732 223 R HA 0.381 4.718 4.340 -0.005 0.000 0.278 223 R C -0.606 175.490 176.300 -0.341 0.000 0.976 223 R CA -0.920 54.871 56.100 -0.514 0.000 0.963 223 R CB 1.479 31.308 30.300 -0.786 0.000 1.150 223 R HN 0.686 nan 8.270 nan 0.000 0.478 224 N N 1.427 120.070 118.700 -0.095 0.000 2.314 224 N HA 0.395 5.132 4.740 -0.005 0.000 0.294 224 N C -1.390 174.259 175.510 0.231 0.000 1.029 224 N CA -0.332 52.753 53.050 0.058 0.000 0.845 224 N CB 2.062 40.559 38.487 0.017 0.000 1.321 224 N HN 0.268 nan 8.380 nan 0.000 0.481 225 F N 2.043 122.052 119.950 0.098 0.000 2.569 225 F HA 0.458 4.981 4.527 -0.006 0.000 0.312 225 F C -1.224 174.620 175.800 0.073 0.000 1.109 225 F CA -0.967 57.107 58.000 0.123 0.000 0.919 225 F CB 1.431 40.583 39.000 0.254 0.000 1.211 225 F HN 0.266 nan 8.300 nan 0.000 0.446 226 L N 8.204 129.136 121.223 -0.485 0.000 2.283 226 L HA 0.526 4.863 4.340 -0.005 0.000 0.281 226 L C -2.346 174.049 176.870 -0.792 0.000 1.033 226 L CA -1.811 52.761 54.840 -0.447 0.000 0.848 226 L CB 0.881 42.792 42.059 -0.247 0.000 1.226 226 L HN 0.484 nan 8.230 nan 0.000 0.429 227 P HA 0.023 nan 4.420 nan 0.000 0.264 227 P C 0.643 177.750 177.300 -0.323 0.000 1.179 227 P CA 0.041 62.837 63.100 -0.507 0.000 0.763 227 P CB 0.798 32.370 31.700 -0.212 0.000 0.806 228 T N -1.090 113.326 114.554 -0.229 0.000 2.901 228 T HA 0.055 4.402 4.350 -0.005 0.000 0.252 228 T C 0.419 175.065 174.700 -0.090 0.000 1.035 228 T CA 0.434 62.456 62.100 -0.130 0.000 1.142 228 T CB -0.061 68.760 68.868 -0.077 0.000 0.869 228 T HN 0.418 nan 8.240 nan 0.000 0.442 229 E N 0.433 120.585 120.200 -0.080 0.000 2.210 229 E HA 0.572 4.918 4.350 -0.005 0.000 0.266 229 E C -1.676 174.870 176.600 -0.090 0.000 0.883 229 E CA -0.533 55.826 56.400 -0.069 0.000 0.761 229 E CB 1.893 31.559 29.700 -0.056 0.000 1.156 229 E HN 0.183 nan 8.360 nan 0.000 0.412 230 S N 3.336 118.994 115.700 -0.070 0.000 2.789 230 S HA 0.305 4.772 4.470 -0.005 0.000 0.286 230 S C -1.168 173.419 174.600 -0.022 0.000 1.153 230 S CA -0.740 57.414 58.200 -0.076 0.000 1.084 230 S CB 0.447 63.615 63.200 -0.055 0.000 1.036 230 S HN 0.341 nan 8.310 nan 0.000 0.484 231 K N 2.330 122.720 120.400 -0.018 0.000 2.205 231 K HA 0.487 4.804 4.320 -0.005 0.000 0.279 231 K C 0.993 177.712 176.600 0.198 0.000 1.027 231 K CA -0.273 56.058 56.287 0.073 0.000 0.932 231 K CB 1.231 33.781 32.500 0.082 0.000 1.032 231 K HN 0.570 nan 8.250 nan 0.000 0.466 232 A N 3.527 126.456 122.820 0.181 0.000 1.903 232 A HA -0.036 4.281 4.320 -0.005 0.000 0.213 232 A C 0.623 178.344 177.584 0.229 0.000 1.185 232 A CA 0.876 53.038 52.037 0.209 0.000 0.628 232 A CB 0.072 19.143 19.000 0.118 0.000 0.830 232 A HN 0.703 nan 8.150 nan 0.000 0.446 233 N N 0.845 119.638 118.700 0.155 0.000 3.114 233 N HA 0.109 4.846 4.740 -0.005 0.000 0.289 233 N C 0.223 175.763 175.510 0.050 0.000 1.519 233 N CA -0.259 52.815 53.050 0.041 0.000 1.026 233 N CB 0.244 38.739 38.487 0.014 0.000 1.306 233 N HN 0.852 nan 8.380 nan 0.000 0.495 234 W N 0.504 121.823 121.300 0.032 0.000 3.139 234 W HA 0.289 4.956 4.660 0.012 0.000 0.260 234 W C -0.617 175.907 176.519 0.009 0.000 1.312 234 W CA -0.225 57.130 57.345 0.016 0.000 1.606 234 W CB -0.128 29.342 29.460 0.018 0.000 1.118 234 W HN -0.012 nan 8.180 nan 0.000 0.675 235 L N 1.822 122.812 121.223 -0.388 0.000 2.334 235 L HA 0.269 4.606 4.340 -0.005 0.000 0.272 235 L C -0.309 176.460 176.870 -0.168 0.000 1.020 235 L CA -0.702 53.952 54.840 -0.310 0.000 0.812 235 L CB 1.290 43.041 42.059 -0.514 0.000 1.264 235 L HN -0.347 nan 8.230 nan 0.000 0.439 236 D N 2.356 122.688 120.400 -0.113 0.000 2.411 236 D HA 0.161 4.798 4.640 -0.005 0.000 0.225 236 D C 0.813 177.068 176.300 -0.075 0.000 1.156 236 D CA -0.295 53.661 54.000 -0.072 0.000 0.874 236 D CB 0.900 41.672 40.800 -0.045 0.000 1.034 236 D HN 0.312 nan 8.370 nan 0.000 0.502 237 M N 2.320 121.878 119.600 -0.071 0.000 2.632 237 M HA -0.065 4.411 4.480 -0.005 0.000 0.256 237 M C 0.678 176.951 176.300 -0.044 0.000 1.080 237 M CA 0.485 55.749 55.300 -0.059 0.000 1.084 237 M CB -0.437 32.131 32.600 -0.054 0.000 1.439 237 M HN 0.349 nan 8.290 nan 0.000 0.509 238 N N 0.728 119.403 118.700 -0.041 0.000 2.412 238 N HA -0.029 4.707 4.740 -0.005 0.000 0.184 238 N C 0.364 175.851 175.510 -0.038 0.000 1.101 238 N CA 0.217 53.245 53.050 -0.036 0.000 0.881 238 N CB -0.188 38.280 38.487 -0.031 0.000 0.969 238 N HN 0.304 nan 8.380 nan 0.000 0.459 239 N N 1.710 120.385 118.700 -0.042 0.000 2.422 239 N HA 0.176 4.913 4.740 -0.005 0.000 0.264 239 N C -1.797 173.690 175.510 -0.038 0.000 1.063 239 N CA -1.849 51.176 53.050 -0.041 0.000 0.959 239 N CB 1.661 40.122 38.487 -0.042 0.000 1.087 239 N HN -0.166 nan 8.380 nan 0.000 0.483 240 P HA -0.188 nan 4.420 nan 0.000 0.214 240 P C 0.711 178.015 177.300 0.007 0.000 1.163 240 P CA 1.771 64.860 63.100 -0.019 0.000 0.889 240 P CB 0.109 31.790 31.700 -0.031 0.000 0.790 241 A N -0.124 122.703 122.820 0.012 0.000 1.908 241 A HA -0.274 4.042 4.320 -0.005 0.000 0.218 241 A C 2.140 179.697 177.584 -0.045 0.000 1.181 241 A CA 1.968 54.031 52.037 0.044 0.000 0.627 241 A CB -1.302 17.727 19.000 0.048 0.000 0.818 241 A HN 0.226 nan 8.150 nan 0.000 0.445 242 E N -1.027 119.120 120.200 -0.088 0.000 2.106 242 E HA -0.174 4.173 4.350 -0.005 0.000 0.192 242 E C 2.305 178.872 176.600 -0.055 0.000 0.984 242 E CA 0.949 57.271 56.400 -0.131 0.000 0.806 242 E CB -0.179 29.430 29.700 -0.152 0.000 0.750 242 E HN 0.633 nan 8.360 nan 0.000 0.458 243 R N 1.155 121.634 120.500 -0.036 0.000 2.080 243 R HA -0.150 4.187 4.340 -0.005 0.000 0.236 243 R C 2.365 178.671 176.300 0.011 0.000 1.137 243 R CA 1.179 57.267 56.100 -0.021 0.000 0.943 243 R CB -0.293 29.994 30.300 -0.021 0.000 0.846 243 R HN 0.136 nan 8.270 nan 0.000 0.431 244 L N 0.002 121.258 121.223 0.054 0.000 2.079 244 L HA -0.201 4.136 4.340 -0.005 0.000 0.210 244 L C 2.415 179.375 176.870 0.151 0.000 1.081 244 L CA 1.373 56.285 54.840 0.119 0.000 0.752 244 L CB -0.484 41.705 42.059 0.216 0.000 0.896 244 L HN 0.252 nan 8.230 nan 0.000 0.433 245 F N 0.043 119.928 119.950 -0.108 0.000 2.102 245 F HA -0.216 4.303 4.527 -0.013 0.000 0.298 245 F C 2.251 178.013 175.800 -0.064 0.000 1.105 245 F CA 1.580 59.430 58.000 -0.250 0.000 1.239 245 F CB -0.137 38.501 39.000 -0.604 0.000 0.991 245 F HN -0.259 nan 8.300 nan 0.000 0.474 246 V N 0.290 120.242 119.914 0.063 0.000 2.515 246 V HA -0.264 3.853 4.120 -0.005 0.000 0.250 246 V C 2.100 178.147 176.094 -0.079 0.000 1.058 246 V CA 2.170 64.462 62.300 -0.013 0.000 1.064 246 V CB -0.669 31.132 31.823 -0.037 0.000 0.675 246 V HN 0.365 nan 8.190 nan 0.000 0.461 247 E N -0.273 119.880 120.200 -0.078 0.000 2.107 247 E HA -0.226 4.121 4.350 -0.005 0.000 0.191 247 E C 2.225 178.716 176.600 -0.181 0.000 0.982 247 E CA 1.100 57.443 56.400 -0.095 0.000 0.809 247 E CB -0.017 29.648 29.700 -0.058 0.000 0.756 247 E HN 0.515 nan 8.360 nan 0.000 0.459 248 E N -0.365 119.663 120.200 -0.285 0.000 2.072 248 E HA -0.105 4.242 4.350 -0.005 0.000 0.190 248 E C 0.894 177.030 176.600 -0.774 0.000 0.982 248 E CA 1.207 57.250 56.400 -0.594 0.000 0.803 248 E CB 0.128 29.368 29.700 -0.767 0.000 0.755 248 E HN 0.180 nan 8.360 nan 0.000 0.453 249 F N -1.512 118.239 119.950 -0.332 0.000 2.778 249 F HA 0.449 4.984 4.527 0.013 0.000 0.314 249 F C 1.013 176.727 175.800 -0.144 0.000 1.073 249 F CA 0.570 58.383 58.000 -0.311 0.000 1.218 249 F CB 0.850 39.446 39.000 -0.674 0.000 1.037 249 F HN 0.131 nan 8.300 nan 0.000 0.594 250 G N 1.176 109.987 108.800 0.019 0.000 2.756 250 G HA2 -0.141 3.816 3.960 -0.005 0.000 0.678 250 G HA3 -0.141 3.816 3.960 -0.005 0.000 0.678 250 G C -0.316 174.649 174.900 0.108 0.000 1.349 250 G CA -0.781 44.356 45.100 0.062 0.000 0.847 250 G HN -0.081 nan 8.290 nan 0.000 0.548 264 S N 0.347 116.181 115.700 0.222 0.000 2.599 264 S HA 1.052 5.519 4.470 -0.005 0.000 0.294 264 S C -1.285 173.419 174.600 0.174 0.000 1.094 264 S CA 0.007 58.261 58.200 0.090 0.000 0.931 264 S CB 1.756 64.873 63.200 -0.138 0.000 1.093 264 S HN 2.279 nan 8.310 nan 0.000 0.488 265 Y N -0.281 119.943 120.300 -0.126 0.000 2.818 265 Y HA 0.632 5.179 4.550 -0.006 0.000 0.341 265 Y C -2.471 173.293 175.900 -0.227 0.000 1.283 265 Y CA -1.457 56.596 58.100 -0.079 0.000 1.075 265 Y CB 0.370 38.911 38.460 0.136 0.000 1.370 265 Y HN 0.542 nan 8.280 nan 0.000 0.448 266 Y N 1.135 121.447 120.300 0.021 0.000 2.377 266 Y HA 0.488 5.034 4.550 -0.006 0.000 0.339 266 Y C -0.203 175.733 175.900 0.060 0.000 1.011 266 Y CA -0.756 57.302 58.100 -0.071 0.000 1.093 266 Y CB 2.082 40.532 38.460 -0.017 0.000 1.201 266 Y HN 0.658 nan 8.280 nan 0.000 0.455 267 E N 2.538 122.798 120.200 0.099 0.000 2.158 267 E HA 0.491 4.838 4.350 -0.005 0.000 0.271 267 E C -0.984 175.704 176.600 0.147 0.000 0.911 267 E CA -0.537 55.976 56.400 0.188 0.000 0.767 267 E CB 1.061 30.880 29.700 0.197 0.000 1.120 267 E HN 0.703 nan 8.360 nan 0.000 0.405 268 S N 3.235 118.931 115.700 -0.006 0.000 2.767 268 S HA 0.501 4.968 4.470 -0.005 0.000 0.300 268 S C -0.008 174.343 174.600 -0.415 0.000 1.123 268 S CA -0.936 57.083 58.200 -0.302 0.000 0.992 268 S CB 1.079 64.076 63.200 -0.339 0.000 1.138 268 S HN 0.659 nan 8.310 nan 0.000 0.550 269 N N -0.915 117.359 118.700 -0.710 0.000 2.518 269 N HA 0.241 4.978 4.740 -0.005 0.000 0.284 269 N C 0.616 176.116 175.510 -0.017 0.000 1.230 269 N CA -0.806 52.012 53.050 -0.387 0.000 0.941 269 N CB -0.286 37.884 38.487 -0.528 0.000 1.219 269 N HN 0.861 nan 8.380 nan 0.000 0.560 270 H N -0.912 118.155 119.070 -0.005 0.000 2.421 270 H HA -0.087 4.465 4.556 -0.006 0.000 0.298 270 H C 0.681 176.083 175.328 0.123 0.000 1.087 270 H CA 1.563 57.672 56.048 0.102 0.000 1.330 270 H CB 0.427 30.252 29.762 0.106 0.000 1.388 270 H HN 0.684 nan 8.280 nan 0.000 0.526 271 E N 0.419 120.593 120.200 -0.044 0.000 2.160 271 E HA -0.177 4.170 4.350 -0.005 0.000 0.195 271 E C 2.035 178.563 176.600 -0.121 0.000 0.991 271 E CA 1.050 57.392 56.400 -0.097 0.000 0.810 271 E CB -0.579 29.117 29.700 -0.007 0.000 0.742 271 E HN 0.513 nan 8.360 nan 0.000 0.466 272 F N -0.210 119.610 119.950 -0.217 0.000 2.113 272 F HA -0.138 4.386 4.527 -0.006 0.000 0.297 272 F C 2.354 178.017 175.800 -0.229 0.000 1.103 272 F CA 2.034 59.863 58.000 -0.285 0.000 1.248 272 F CB -0.542 38.233 39.000 -0.376 0.000 0.999 272 F HN 0.184 nan 8.300 nan 0.000 0.475 273 H N 0.554 119.579 119.070 -0.075 0.000 2.289 273 H HA -0.190 4.362 4.556 -0.006 0.000 0.296 273 H C 2.163 177.330 175.328 -0.268 0.000 1.091 273 H CA 2.638 58.633 56.048 -0.088 0.000 1.274 273 H CB -0.637 29.225 29.762 0.166 0.000 1.364 273 H HN 0.373 nan 8.280 nan 0.000 0.490 274 L N -0.383 120.616 121.223 -0.373 0.000 2.079 274 L HA -0.215 4.122 4.340 -0.005 0.000 0.210 274 L C 2.773 179.314 176.870 -0.548 0.000 1.081 274 L CA 1.631 56.223 54.840 -0.414 0.000 0.752 274 L CB -0.342 41.527 42.059 -0.316 0.000 0.896 274 L HN 0.230 nan 8.230 nan 0.000 0.433 275 R N -0.431 119.692 120.500 -0.628 0.000 2.083 275 R HA -0.165 4.172 4.340 -0.005 0.000 0.237 275 R C 2.356 178.028 176.300 -1.047 0.000 1.137 275 R CA 2.049 57.622 56.100 -0.878 0.000 0.951 275 R CB -0.796 29.012 30.300 -0.821 0.000 0.851 275 R HN 0.365 nan 8.270 nan 0.000 0.434 276 C N -1.051 117.632 119.300 -1.028 0.000 2.446 276 C HA -0.008 4.449 4.460 -0.005 0.000 0.277 276 C C 2.591 176.710 174.990 -1.451 0.000 1.275 276 C CA 0.627 58.981 59.018 -1.106 0.000 1.727 276 C CB -0.703 26.530 27.740 -0.846 0.000 2.010 276 C HN 0.343 nan 8.230 nan 0.000 0.486 277 V N 1.544 120.713 119.914 -1.241 0.000 2.295 277 V HA -0.229 3.888 4.120 -0.005 0.000 0.246 277 V C 2.718 178.428 176.094 -0.640 0.000 1.049 277 V CA 2.366 64.075 62.300 -0.984 0.000 1.024 277 V CB -1.331 30.203 31.823 -0.483 0.000 0.648 277 V HN 0.604 nan 8.190 nan 0.000 0.447 278 A N -1.032 121.460 122.820 -0.546 0.000 1.873 278 A HA -0.182 4.135 4.320 -0.005 0.000 0.215 278 A C 2.163 179.674 177.584 -0.121 0.000 1.186 278 A CA 1.742 53.585 52.037 -0.323 0.000 0.616 278 A CB -0.713 18.111 19.000 -0.293 0.000 0.823 278 A HN 0.520 nan 8.150 nan 0.000 0.442 279 Y N 0.158 120.238 120.300 -0.365 0.000 2.200 279 Y HA -0.030 4.516 4.550 -0.006 0.000 0.290 279 Y C 2.843 178.553 175.900 -0.316 0.000 1.137 279 Y CA 0.263 58.207 58.100 -0.260 0.000 1.163 279 Y CB -1.517 36.720 38.460 -0.372 0.000 0.988 279 Y HN 0.305 nan 8.280 nan 0.000 0.518 280 G N -0.696 107.967 108.800 -0.227 0.000 2.491 280 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.218 280 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.218 280 G C 1.810 176.798 174.900 0.147 0.000 1.180 280 G CA 1.822 46.901 45.100 -0.035 0.000 0.774 280 G HN 0.351 nan 8.290 nan 0.000 0.562 281 T N 0.606 115.215 114.554 0.092 0.000 2.788 281 T HA -0.108 4.239 4.350 -0.005 0.000 0.268 281 T C 2.498 177.276 174.700 0.130 0.000 1.044 281 T CA 1.661 63.849 62.100 0.146 0.000 1.139 281 T CB -0.163 68.717 68.868 0.019 0.000 0.867 281 T HN 0.393 nan 8.240 nan 0.000 0.454 282 Q N 0.145 119.968 119.800 0.038 0.000 2.083 282 Q HA 0.122 4.459 4.340 -0.005 0.000 0.198 282 Q C 2.364 178.318 176.000 -0.076 0.000 0.969 282 Q CA 0.918 56.727 55.803 0.010 0.000 0.838 282 Q CB -0.246 28.549 28.738 0.095 0.000 0.900 282 Q HN 0.435 nan 8.270 nan 0.000 0.436 283 L N -0.428 120.693 121.223 -0.170 0.000 2.093 283 L HA -0.214 4.123 4.340 -0.005 0.000 0.208 283 L C 2.423 179.441 176.870 0.247 0.000 1.085 283 L CA 1.357 56.112 54.840 -0.142 0.000 0.755 283 L CB -0.429 41.389 42.059 -0.401 0.000 0.904 283 L HN 0.334 nan 8.230 nan 0.000 0.435 284 H N 0.114 119.323 119.070 0.231 0.000 2.352 284 H HA -0.183 4.370 4.556 -0.005 0.000 0.299 284 H C 2.126 177.632 175.328 0.296 0.000 1.097 284 H CA 1.716 57.958 56.048 0.322 0.000 1.311 284 H CB 0.100 30.055 29.762 0.322 0.000 1.377 284 H HN 0.290 nan 8.280 nan 0.000 0.504 285 A N 0.456 123.401 122.820 0.209 0.000 1.930 285 A HA -0.080 4.237 4.320 -0.005 0.000 0.217 285 A C 2.538 180.159 177.584 0.063 0.000 1.175 285 A CA 1.528 53.631 52.037 0.110 0.000 0.627 285 A CB -0.730 18.337 19.000 0.112 0.000 0.815 285 A HN 0.530 nan 8.150 nan 0.000 0.443 286 I N -1.923 118.663 120.570 0.027 0.000 2.226 286 I HA -0.235 3.932 4.170 -0.005 0.000 0.245 286 I C 2.222 178.361 176.117 0.037 0.000 1.100 286 I CA 1.320 62.604 61.300 -0.026 0.000 1.374 286 I CB -0.332 37.557 38.000 -0.184 0.000 1.057 286 I HN 0.322 nan 8.210 nan 0.000 0.413 287 F N -0.169 119.807 119.950 0.043 0.000 2.186 287 F HA -0.215 4.310 4.527 -0.003 0.000 0.299 287 F C 2.526 178.357 175.800 0.052 0.000 1.090 287 F CA 1.088 59.153 58.000 0.108 0.000 1.307 287 F CB -0.271 38.899 39.000 0.283 0.000 1.019 287 F HN -0.007 nan 8.300 nan 0.000 0.489 288 M N -0.273 119.431 119.600 0.173 0.000 2.175 288 M HA -0.187 4.290 4.480 -0.005 0.000 0.264 288 M C 2.190 178.549 176.300 0.100 0.000 1.063 288 M CA 1.388 56.753 55.300 0.108 0.000 1.119 288 M CB -1.179 31.436 32.600 0.025 0.000 1.377 288 M HN 0.266 nan 8.290 nan 0.000 0.415 289 E N 0.336 120.582 120.200 0.077 0.000 2.072 289 E HA -0.134 4.212 4.350 -0.005 0.000 0.191 289 E C 1.938 178.520 176.600 -0.030 0.000 0.985 289 E CA 1.317 57.749 56.400 0.053 0.000 0.801 289 E CB 0.128 29.881 29.700 0.087 0.000 0.750 289 E HN 0.415 nan 8.360 nan 0.000 0.452 290 A N 0.256 123.050 122.820 -0.045 0.000 1.968 290 A HA -0.101 4.216 4.320 -0.005 0.000 0.217 290 A C 2.321 179.781 177.584 -0.206 0.000 1.169 290 A CA 1.668 53.644 52.037 -0.102 0.000 0.638 290 A CB -0.709 18.235 19.000 -0.093 0.000 0.812 290 A HN 0.317 nan 8.150 nan 0.000 0.446 291 T N 0.477 114.895 114.554 -0.227 0.000 2.746 291 T HA -0.060 4.287 4.350 -0.005 0.000 0.267 291 T C 2.209 176.403 174.700 -0.844 0.000 1.039 291 T CA 1.542 63.365 62.100 -0.462 0.000 1.142 291 T CB -0.421 68.227 68.868 -0.366 0.000 0.866 291 T HN 0.590 nan 8.240 nan 0.000 0.444 292 A N 1.420 123.773 122.820 -0.778 0.000 1.933 292 A HA -0.182 4.135 4.320 -0.005 0.000 0.218 292 A C 2.272 179.570 177.584 -0.476 0.000 1.175 292 A CA 1.524 53.125 52.037 -0.727 0.000 0.628 292 A CB -0.595 18.342 19.000 -0.104 0.000 0.814 292 A HN 0.578 nan 8.150 nan 0.000 0.444 293 Q N -0.573 119.026 119.800 -0.335 0.000 2.123 293 Q HA -0.070 4.267 4.340 -0.005 0.000 0.199 293 Q C 2.108 177.912 176.000 -0.327 0.000 0.966 293 Q CA 1.416 57.066 55.803 -0.256 0.000 0.845 293 Q CB -0.293 28.346 28.738 -0.164 0.000 0.907 293 Q HN 0.517 nan 8.270 nan 0.000 0.439 294 V N 1.205 120.853 119.914 -0.444 0.000 2.307 294 V HA -0.251 3.866 4.120 -0.005 0.000 0.245 294 V C 2.214 177.975 176.094 -0.556 0.000 1.045 294 V CA 1.267 63.230 62.300 -0.561 0.000 1.024 294 V CB -0.474 30.822 31.823 -0.878 0.000 0.651 294 V HN 0.375 nan 8.190 nan 0.000 0.449 295 I N 1.259 121.450 120.570 -0.631 0.000 2.194 295 I HA -0.265 3.902 4.170 -0.005 0.000 0.246 295 I C 2.583 178.444 176.117 -0.427 0.000 1.093 295 I CA 2.277 63.222 61.300 -0.593 0.000 1.355 295 I CB -1.070 36.390 38.000 -0.901 0.000 1.046 295 I HN 0.657 nan 8.210 nan 0.000 0.413 296 E N -0.095 119.885 120.200 -0.366 0.000 2.502 296 E HA -0.030 4.317 4.350 -0.005 0.000 0.194 296 E C 0.847 177.303 176.600 -0.240 0.000 1.062 296 E CA 0.044 56.297 56.400 -0.245 0.000 0.867 296 E CB 0.091 29.686 29.700 -0.174 0.000 0.888 296 E HN 0.194 nan 8.360 nan 0.000 0.510 297 S N 0.248 115.765 115.700 -0.305 0.000 2.449 297 S HA 0.137 4.604 4.470 -0.005 0.000 0.310 297 S C 0.102 174.448 174.600 -0.424 0.000 1.096 297 S CA -0.763 57.266 58.200 -0.284 0.000 1.095 297 S CB 1.508 64.572 63.200 -0.226 0.000 1.007 297 S HN 0.022 nan 8.310 nan 0.000 0.474 298 D N 2.964 123.118 120.400 -0.410 0.000 2.117 298 D HA -0.129 4.508 4.640 -0.005 0.000 0.198 298 D C 1.981 178.042 176.300 -0.398 0.000 0.982 298 D CA 1.513 55.128 54.000 -0.642 0.000 0.828 298 D CB -0.005 40.653 40.800 -0.235 0.000 0.967 298 D HN 0.928 nan 8.370 nan 0.000 0.464 299 E N 1.100 121.197 120.200 -0.171 0.000 2.150 299 E HA -0.167 4.180 4.350 -0.005 0.000 0.193 299 E C 1.592 178.155 176.600 -0.062 0.000 0.985 299 E CA 0.838 57.202 56.400 -0.061 0.000 0.814 299 E CB -0.111 29.566 29.700 -0.038 0.000 0.752 299 E HN 0.154 nan 8.360 nan 0.000 0.466 300 K N 0.665 120.987 120.400 -0.130 0.000 2.062 300 K HA 0.031 4.348 4.320 -0.005 0.000 0.205 300 K C 2.352 178.905 176.600 -0.078 0.000 1.051 300 K CA 0.895 57.137 56.287 -0.075 0.000 0.941 300 K CB -0.069 32.316 32.500 -0.190 0.000 0.719 300 K HN 0.125 nan 8.250 nan 0.000 0.440 301 L N 0.778 121.813 121.223 -0.314 0.000 2.042 301 L HA -0.207 4.129 4.340 -0.005 0.000 0.210 301 L C 2.578 179.513 176.870 0.110 0.000 1.076 301 L CA 1.325 55.986 54.840 -0.298 0.000 0.749 301 L CB -0.340 41.147 42.059 -0.952 0.000 0.893 301 L HN 0.194 nan 8.230 nan 0.000 0.432 302 R N -0.440 120.171 120.500 0.185 0.000 2.073 302 R HA -0.191 4.146 4.340 -0.005 0.000 0.234 302 R C 2.206 178.628 176.300 0.204 0.000 1.134 302 R CA 1.287 57.576 56.100 0.316 0.000 0.952 302 R CB -0.541 29.932 30.300 0.289 0.000 0.850 302 R HN 0.181 nan 8.270 nan 0.000 0.433 303 L N 0.211 121.530 121.223 0.160 0.000 2.079 303 L HA -0.130 4.207 4.340 -0.005 0.000 0.210 303 L C 1.362 178.299 176.870 0.111 0.000 1.081 303 L CA 1.723 56.625 54.840 0.103 0.000 0.752 303 L CB -0.309 41.791 42.059 0.068 0.000 0.896 303 L HN 0.060 nan 8.230 nan 0.000 0.433 304 F N 0.029 119.986 119.950 0.012 0.000 2.731 304 F HA 0.354 4.878 4.527 -0.006 0.000 0.304 304 F C 1.550 177.383 175.800 0.054 0.000 1.133 304 F CA 0.251 58.267 58.000 0.026 0.000 1.380 304 F CB -0.425 38.573 39.000 -0.004 0.000 1.079 304 F HN 0.183 nan 8.300 nan 0.000 0.550 305 A N 0.643 123.589 122.820 0.210 0.000 2.822 305 A HA -0.230 4.087 4.320 -0.005 0.000 0.287 305 A C 0.152 177.858 177.584 0.204 0.000 1.479 305 A CA 0.254 52.394 52.037 0.171 0.000 0.779 305 A CB -2.559 16.501 19.000 0.100 0.000 1.022 305 A HN 0.175 nan 8.150 nan 0.000 0.532 306 I N 0.554 121.296 120.570 0.288 0.000 2.352 306 I HA 0.300 4.466 4.170 -0.005 0.000 0.290 306 I C -1.949 174.408 176.117 0.400 0.000 1.036 306 I CA -2.609 58.883 61.300 0.319 0.000 1.336 306 I CB 0.329 38.533 38.000 0.339 0.000 1.407 306 I HN 0.038 nan 8.210 nan 0.000 0.497 307 P HA 0.071 nan 4.420 nan 0.000 0.268 307 P C 0.876 178.083 177.300 -0.155 0.000 1.205 307 P CA -0.098 63.101 63.100 0.164 0.000 0.771 307 P CB 0.939 32.856 31.700 0.362 0.000 0.858 308 E N 2.017 121.856 120.200 -0.600 0.000 2.160 308 E HA -0.272 4.075 4.350 -0.005 0.000 0.195 308 E C 1.512 177.623 176.600 -0.815 0.000 0.991 308 E CA 1.010 56.517 56.400 -1.489 0.000 0.810 308 E CB -0.024 28.935 29.700 -1.236 0.000 0.742 308 E HN 0.511 nan 8.360 nan 0.000 0.466 309 E N -0.756 119.175 120.200 -0.447 0.000 2.209 309 E HA -0.184 4.162 4.350 -0.005 0.000 0.196 309 E C 0.981 177.246 176.600 -0.557 0.000 0.993 309 E CA 0.854 56.989 56.400 -0.442 0.000 0.819 309 E CB -0.009 29.410 29.700 -0.467 0.000 0.745 309 E HN 0.329 nan 8.360 nan 0.000 0.477 310 F N -1.537 118.319 119.950 -0.156 0.000 2.727 310 F HA 0.054 4.578 4.527 -0.004 0.000 0.302 310 F C 1.274 177.102 175.800 0.047 0.000 1.097 310 F CA -0.325 57.603 58.000 -0.121 0.000 1.330 310 F CB -0.033 38.862 39.000 -0.174 0.000 1.084 310 F HN 0.083 nan 8.300 nan 0.000 0.578 311 W N 1.440 122.753 121.300 0.021 0.000 2.335 311 W HA -0.113 4.544 4.660 -0.006 0.000 0.311 311 W C -0.417 176.102 176.519 0.000 0.000 1.213 311 W CA 0.974 58.320 57.345 0.002 0.000 1.274 311 W CB -2.483 26.979 29.460 0.004 0.000 1.148 311 W HN 0.026 nan 8.180 nan 0.000 0.498 312 P HA -0.157 nan 4.420 nan 0.000 0.217 312 P C 1.710 179.070 177.300 0.100 0.000 1.150 312 P CA 2.075 65.313 63.100 0.230 0.000 0.832 312 P CB -0.200 31.681 31.700 0.301 0.000 0.787 313 R N -0.339 120.038 120.500 -0.206 0.000 2.075 313 R HA -0.050 4.287 4.340 -0.005 0.000 0.232 313 R C 2.224 178.355 176.300 -0.283 0.000 1.126 313 R CA 1.142 56.805 56.100 -0.728 0.000 0.963 313 R CB -0.785 29.035 30.300 -0.799 0.000 0.858 313 R HN 0.157 nan 8.270 nan 0.000 0.435 314 I N 0.360 120.871 120.570 -0.098 0.000 2.500 314 I HA -0.186 3.980 4.170 -0.005 0.000 0.252 314 I C 2.036 178.201 176.117 0.082 0.000 1.142 314 I CA 0.979 62.255 61.300 -0.041 0.000 1.451 314 I CB 0.047 38.016 38.000 -0.052 0.000 1.093 314 I HN 0.175 nan 8.210 nan 0.000 0.430 315 R N -0.501 120.056 120.500 0.094 0.000 2.092 315 R HA -0.199 4.138 4.340 -0.005 0.000 0.231 315 R C 2.417 178.856 176.300 0.233 0.000 1.119 315 R CA 1.316 57.498 56.100 0.136 0.000 0.970 315 R CB -0.577 29.785 30.300 0.103 0.000 0.864 315 R HN 0.509 nan 8.270 nan 0.000 0.440 316 H N 0.727 119.895 119.070 0.163 0.000 2.389 316 H HA -0.071 4.481 4.556 -0.006 0.000 0.299 316 H C 1.902 177.376 175.328 0.243 0.000 1.081 316 H CA 1.934 58.114 56.048 0.219 0.000 1.345 316 H CB 0.098 30.055 29.762 0.325 0.000 1.393 316 H HN 0.197 nan 8.280 nan 0.000 0.520 317 S N 0.537 116.417 115.700 0.300 0.000 2.382 317 S HA -0.172 4.295 4.470 -0.005 0.000 0.228 317 S C 2.297 177.143 174.600 0.411 0.000 1.027 317 S CA 1.042 59.449 58.200 0.345 0.000 0.991 317 S CB -1.245 62.101 63.200 0.243 0.000 0.823 317 S HN 0.689 nan 8.310 nan 0.000 0.469 318 W N 2.335 123.694 121.300 0.099 0.000 2.381 318 W HA -0.055 4.601 4.660 -0.006 0.000 0.301 318 W C 1.787 178.196 176.519 -0.184 0.000 1.205 318 W CA 1.378 58.578 57.345 -0.241 0.000 1.285 318 W CB -0.140 29.136 29.460 -0.307 0.000 1.133 318 W HN 0.364 nan 8.180 nan 0.000 0.521 319 K N -0.904 119.435 120.400 -0.101 0.000 2.076 319 K HA -0.202 4.115 4.320 -0.005 0.000 0.204 319 K C 1.989 178.495 176.600 -0.155 0.000 1.051 319 K CA 1.508 57.685 56.287 -0.182 0.000 0.949 319 K CB -0.851 31.625 32.500 -0.041 0.000 0.726 319 K HN 0.037 nan 8.250 nan 0.000 0.443 320 Y N 1.511 121.641 120.300 -0.283 0.000 2.200 320 Y HA -0.093 4.454 4.550 -0.006 0.000 0.290 320 Y C 0.617 176.443 175.900 -0.122 0.000 1.137 320 Y CA 1.205 59.159 58.100 -0.244 0.000 1.163 320 Y CB 0.348 38.569 38.460 -0.399 0.000 0.988 320 Y HN -0.057 nan 8.280 nan 0.000 0.518 321 Q N 0.868 120.602 119.800 -0.110 0.000 2.464 321 Q HA 0.182 4.519 4.340 -0.005 0.000 0.256 321 Q C -0.666 175.378 176.000 0.074 0.000 1.020 321 Q CA -0.461 55.260 55.803 -0.136 0.000 0.716 321 Q CB 0.923 29.633 28.738 -0.047 0.000 1.230 321 Q HN 0.287 nan 8.270 nan 0.000 0.494 322 Q N 1.876 121.605 119.800 -0.119 0.000 2.211 322 Q HA 0.137 4.474 4.340 -0.005 0.000 0.231 322 Q C -0.191 175.779 176.000 -0.050 0.000 0.865 322 Q CA 0.185 55.949 55.803 -0.066 0.000 0.997 322 Q CB 1.057 29.632 28.738 -0.272 0.000 1.101 322 Q HN 0.702 nan 8.270 nan 0.000 0.468 323 T N -1.858 112.603 114.554 -0.155 0.000 2.942 323 T HA 0.742 5.089 4.350 -0.005 0.000 0.289 323 T C -0.518 174.207 174.700 0.041 0.000 1.044 323 T CA -0.688 61.020 62.100 -0.654 0.000 1.023 323 T CB 1.629 69.951 68.868 -0.910 0.000 1.123 323 T HN 0.172 nan 8.240 nan 0.000 0.512 324 Y N -0.773 119.671 120.300 0.240 0.000 2.583 324 Y HA 0.556 5.102 4.550 -0.007 0.000 0.330 324 Y C -0.588 175.482 175.900 0.282 0.000 1.185 324 Y CA -1.456 56.833 58.100 0.314 0.000 1.107 324 Y CB 0.117 38.728 38.460 0.253 0.000 1.344 324 Y HN 0.387 nan 8.280 nan 0.000 0.463 325 I N 1.302 122.024 120.570 0.253 0.000 2.685 325 I HA 0.119 4.286 4.170 -0.005 0.000 0.251 325 I C 0.755 176.955 176.117 0.138 0.000 1.102 325 I CA 1.068 62.357 61.300 -0.017 0.000 1.442 325 I CB -0.191 37.648 38.000 -0.267 0.000 1.194 325 I HN 0.705 nan 8.210 nan 0.000 0.448 326 S N -0.323 115.513 115.700 0.226 0.000 2.595 326 S HA 0.854 5.321 4.470 -0.005 0.000 0.281 326 S C -0.396 174.342 174.600 0.231 0.000 1.117 326 S CA -0.398 57.968 58.200 0.276 0.000 0.873 326 S CB 2.754 66.153 63.200 0.332 0.000 1.108 326 S HN 0.383 nan 8.310 nan 0.000 0.477 327 G N 0.339 109.294 108.800 0.260 0.000 2.702 327 G HA2 0.586 4.543 3.960 -0.005 0.000 0.296 327 G HA3 0.586 4.543 3.960 -0.005 0.000 0.296 327 G C -1.974 172.864 174.900 -0.103 0.000 1.463 327 G CA -0.880 44.212 45.100 -0.013 0.000 0.890 327 G HN 0.770 nan 8.290 nan 0.000 0.534 328 R N 1.355 121.611 120.500 -0.407 0.000 2.451 328 R HA 0.541 4.878 4.340 -0.005 0.000 0.307 328 R C -0.930 175.074 176.300 -0.493 0.000 0.965 328 R CA -0.702 54.963 56.100 -0.726 0.000 0.865 328 R CB 0.850 30.389 30.300 -1.268 0.000 1.174 328 R HN 0.331 nan 8.270 nan 0.000 0.455 329 F N 1.701 121.431 119.950 -0.367 0.000 2.459 329 F HA 0.164 4.688 4.527 -0.004 0.000 0.346 329 F C 0.688 176.150 175.800 -0.562 0.000 1.128 329 F CA 0.184 57.865 58.000 -0.531 0.000 1.268 329 F CB 0.629 39.015 39.000 -1.024 0.000 1.161 329 F HN 0.318 nan 8.300 nan 0.000 0.583 330 D N 2.360 122.673 120.400 -0.145 0.000 2.349 330 D HA 0.299 4.935 4.640 -0.005 0.000 0.232 330 D C -0.782 175.607 176.300 0.148 0.000 1.071 330 D CA -0.079 53.913 54.000 -0.013 0.000 0.832 330 D CB 0.671 41.533 40.800 0.104 0.000 1.086 330 D HN 0.042 nan 8.370 nan 0.000 0.504 331 F N 1.047 121.173 119.950 0.293 0.000 2.507 331 F HA 0.680 5.204 4.527 -0.004 0.000 0.327 331 F C 0.636 176.690 175.800 0.424 0.000 1.068 331 F CA -1.395 56.785 58.000 0.301 0.000 0.965 331 F CB 1.423 40.558 39.000 0.225 0.000 1.192 331 F HN 0.205 nan 8.300 nan 0.000 0.476 332 A N 2.363 125.615 122.820 0.720 0.000 2.356 332 A HA 0.802 5.118 4.320 -0.005 0.000 0.323 332 A C -1.931 176.099 177.584 0.744 0.000 1.119 332 A CA -0.505 51.989 52.037 0.762 0.000 0.790 332 A CB 1.130 20.792 19.000 1.103 0.000 1.273 332 A HN 0.599 nan 8.150 nan 0.000 0.452 333 F N 1.908 122.180 119.950 0.538 0.000 2.565 333 F HA 0.547 5.071 4.527 -0.005 0.000 0.313 333 F C -0.782 175.237 175.800 0.364 0.000 1.091 333 F CA -0.921 57.356 58.000 0.462 0.000 0.915 333 F CB 1.931 41.193 39.000 0.437 0.000 1.208 333 F HN 0.522 nan 8.300 nan 0.000 0.453 334 N N 4.881 123.260 118.700 -0.534 0.000 2.446 334 N HA 0.203 4.940 4.740 -0.005 0.000 0.265 334 N C 0.077 175.062 175.510 -0.875 0.000 0.975 334 N CA -0.115 52.622 53.050 -0.522 0.000 0.928 334 N CB 0.884 39.194 38.487 -0.296 0.000 1.160 334 N HN 0.750 nan 8.380 nan 0.000 0.495 335 N N 2.276 120.681 118.700 -0.493 0.000 2.244 335 N HA -0.087 4.650 4.740 -0.005 0.000 0.183 335 N C 0.700 176.167 175.510 -0.072 0.000 1.016 335 N CA 1.003 53.953 53.050 -0.167 0.000 0.866 335 N CB 0.428 38.966 38.487 0.084 0.000 0.980 335 N HN 0.680 nan 8.380 nan 0.000 0.430 336 E N -0.442 119.699 120.200 -0.098 0.000 2.072 336 E HA -0.102 4.245 4.350 -0.005 0.000 0.191 336 E C 1.666 178.244 176.600 -0.037 0.000 0.985 336 E CA 1.525 57.896 56.400 -0.049 0.000 0.801 336 E CB -0.015 29.651 29.700 -0.056 0.000 0.750 336 E HN 0.466 nan 8.360 nan 0.000 0.452 337 T N -3.611 110.900 114.554 -0.072 0.000 3.022 337 T HA 0.277 4.624 4.350 -0.005 0.000 0.250 337 T C 1.551 176.253 174.700 0.004 0.000 1.060 337 T CA 0.492 62.580 62.100 -0.021 0.000 1.013 337 T CB 0.784 69.651 68.868 -0.001 0.000 0.982 337 T HN 0.265 nan 8.240 nan 0.000 0.508 338 G N 1.403 110.163 108.800 -0.066 0.000 2.168 338 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.263 338 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.263 338 G C -0.225 174.778 174.900 0.172 0.000 0.977 338 G CA 0.255 45.412 45.100 0.096 0.000 0.659 338 G HN 0.674 nan 8.290 nan 0.000 0.533 339 E N -0.243 119.995 120.200 0.063 0.000 2.289 339 E HA 0.457 4.804 4.350 -0.005 0.000 0.278 339 E C 0.013 176.801 176.600 0.313 0.000 1.032 339 E CA -0.427 56.098 56.400 0.208 0.000 0.854 339 E CB 1.737 31.605 29.700 0.280 0.000 1.046 339 E HN 0.121 nan 8.360 nan 0.000 0.409 340 V N 4.693 124.759 119.914 0.254 0.000 2.417 340 V HA 0.307 4.424 4.120 -0.005 0.000 0.291 340 V C 0.009 176.008 176.094 -0.158 0.000 1.024 340 V CA -0.748 61.641 62.300 0.148 0.000 0.861 340 V CB 1.387 33.211 31.823 0.002 0.000 0.985 340 V HN 0.526 nan 8.190 nan 0.000 0.436 341 K N 2.146 122.330 120.400 -0.360 0.000 2.328 341 K HA 0.548 4.865 4.320 -0.005 0.000 0.246 341 K C -0.988 175.469 176.600 -0.239 0.000 0.955 341 K CA -0.454 55.499 56.287 -0.556 0.000 0.817 341 K CB 2.399 34.158 32.500 -1.235 0.000 1.208 341 K HN 0.729 nan 8.250 nan 0.000 0.432 342 C N 3.115 122.300 119.300 -0.191 0.000 2.281 342 C HA 0.489 4.946 4.460 -0.005 0.000 0.325 342 C C 1.071 175.966 174.990 -0.158 0.000 1.282 342 C CA -0.603 58.460 59.018 0.075 0.000 1.640 342 C CB -1.363 26.487 27.740 0.183 0.000 2.288 342 C HN 0.816 nan 8.230 nan 0.000 0.507 343 F N 2.522 122.569 119.950 0.162 0.000 2.446 343 F HA 0.211 4.735 4.527 -0.005 0.000 0.292 343 F C 1.434 177.322 175.800 0.147 0.000 1.096 343 F CA 0.571 58.647 58.000 0.127 0.000 1.438 343 F CB 0.168 39.236 39.000 0.114 0.000 1.107 343 F HN 0.725 nan 8.300 nan 0.000 0.546 344 E N -1.676 118.726 120.200 0.335 0.000 2.401 344 E HA 0.142 4.489 4.350 -0.005 0.000 0.280 344 E C -1.926 174.791 176.600 0.195 0.000 1.039 344 E CA -0.933 55.627 56.400 0.267 0.000 0.814 344 E CB 1.264 31.073 29.700 0.181 0.000 1.275 344 E HN -0.104 nan 8.360 nan 0.000 0.448 345 Y N 2.314 122.531 120.300 -0.139 0.000 2.464 345 Y HA 0.332 4.879 4.550 -0.005 0.000 0.326 345 Y C -0.773 174.919 175.900 -0.347 0.000 0.969 345 Y CA -2.000 55.801 58.100 -0.498 0.000 1.270 345 Y CB 0.661 38.426 38.460 -1.158 0.000 1.103 345 Y HN 0.472 nan 8.280 nan 0.000 0.491 346 N N 5.206 123.783 118.700 -0.205 0.000 2.971 346 N HA 0.099 4.836 4.740 -0.005 0.000 0.294 346 N C 0.945 176.195 175.510 -0.432 0.000 1.210 346 N CA 0.386 53.284 53.050 -0.254 0.000 1.157 346 N CB 0.788 39.160 38.487 -0.191 0.000 1.450 346 N HN 0.690 nan 8.380 nan 0.000 0.527 347 A N 0.777 123.186 122.820 -0.685 0.000 2.206 347 A HA -0.108 4.209 4.320 -0.005 0.000 0.211 347 A C 1.131 178.449 177.584 -0.444 0.000 1.158 347 A CA 0.627 52.094 52.037 -0.951 0.000 0.761 347 A CB 0.085 18.285 19.000 -1.333 0.000 0.801 347 A HN 0.403 nan 8.150 nan 0.000 0.473 348 D N -1.214 119.021 120.400 -0.273 0.000 2.462 348 D HA 0.192 4.829 4.640 -0.005 0.000 0.221 348 D C 0.246 176.480 176.300 -0.110 0.000 1.173 348 D CA 0.418 54.325 54.000 -0.155 0.000 0.831 348 D CB -0.295 40.459 40.800 -0.076 0.000 1.001 348 D HN 0.146 nan 8.370 nan 0.000 0.499 349 S N -1.047 114.599 115.700 -0.090 0.000 2.599 349 S HA 0.707 5.173 4.470 -0.005 0.000 0.287 349 S C -0.407 174.285 174.600 0.153 0.000 1.105 349 S CA -0.293 57.900 58.200 -0.012 0.000 0.899 349 S CB 1.764 64.948 63.200 -0.027 0.000 1.100 349 S HN 0.167 nan 8.310 nan 0.000 0.482 350 A N 1.653 124.619 122.820 0.244 0.000 2.628 350 A HA 0.518 4.835 4.320 -0.005 0.000 0.267 350 A C 0.578 178.457 177.584 0.491 0.000 1.159 350 A CA -0.088 52.226 52.037 0.461 0.000 0.972 350 A CB -0.241 19.029 19.000 0.450 0.000 1.211 350 A HN 0.881 nan 8.150 nan 0.000 0.576 351 S N 0.248 116.165 115.700 0.363 0.000 2.537 351 S HA 0.351 4.818 4.470 -0.005 0.000 0.286 351 S C 1.065 175.938 174.600 0.456 0.000 1.299 351 S CA 1.475 59.853 58.200 0.298 0.000 1.067 351 S CB -0.161 63.139 63.200 0.166 0.000 0.864 351 S HN 0.856 nan 8.310 nan 0.000 0.494 352 T N 3.587 118.377 114.554 0.394 0.000 5.504 352 T HA -0.151 4.196 4.350 -0.005 0.000 0.268 352 T C 0.583 175.512 174.700 0.382 0.000 2.211 352 T CA 0.882 63.228 62.100 0.410 0.000 3.769 352 T CB -1.607 67.496 68.868 0.391 0.000 0.563 352 T HN 0.622 nan 8.240 nan 0.000 1.119 353 L N 0.894 122.220 121.223 0.172 0.000 2.056 353 L HA 0.204 4.541 4.340 -0.005 0.000 0.207 353 L C 2.046 178.718 176.870 -0.330 0.000 1.078 353 L CA 2.358 56.961 54.840 -0.396 0.000 0.749 353 L CB -0.626 41.186 42.059 -0.411 0.000 0.901 353 L HN 0.514 nan 8.230 nan 0.000 0.433 354 L N -0.525 120.538 121.223 -0.267 0.000 2.046 354 L HA -0.177 4.160 4.340 -0.005 0.000 0.208 354 L C 2.291 178.873 176.870 -0.481 0.000 1.077 354 L CA 1.632 56.088 54.840 -0.640 0.000 0.747 354 L CB -0.599 41.198 42.059 -0.437 0.000 0.896 354 L HN 0.294 nan 8.230 nan 0.000 0.432 355 E N -1.074 118.981 120.200 -0.241 0.000 2.058 355 E HA -0.260 4.087 4.350 -0.005 0.000 0.194 355 E C 2.389 178.922 176.600 -0.112 0.000 0.997 355 E CA 1.734 58.008 56.400 -0.210 0.000 0.801 355 E CB -0.799 28.871 29.700 -0.051 0.000 0.746 355 E HN 0.669 nan 8.360 nan 0.000 0.450 356 C N -0.028 119.247 119.300 -0.042 0.000 2.476 356 C HA 0.068 4.525 4.460 -0.005 0.000 0.278 356 C C 2.761 177.715 174.990 -0.060 0.000 1.274 356 C CA 1.173 60.203 59.018 0.021 0.000 1.713 356 C CB -1.195 26.605 27.740 0.101 0.000 2.039 356 C HN 0.556 nan 8.230 nan 0.000 0.484 357 G N -0.774 107.920 108.800 -0.177 0.000 2.448 357 G HA2 0.062 4.019 3.960 -0.005 0.000 0.218 357 G HA3 0.062 4.019 3.960 -0.005 0.000 0.218 357 G C 1.269 176.138 174.900 -0.052 0.000 1.135 357 G CA 1.347 46.397 45.100 -0.083 0.000 0.784 357 G HN 0.565 nan 8.290 nan 0.000 0.543 358 L N -1.265 119.845 121.223 -0.188 0.000 2.463 358 L HA 0.398 4.735 4.340 -0.005 0.000 0.208 358 L C 2.041 178.840 176.870 -0.119 0.000 1.082 358 L CA 0.074 54.829 54.840 -0.142 0.000 0.997 358 L CB -0.135 41.778 42.059 -0.244 0.000 1.953 358 L HN -0.077 nan 8.230 nan 0.000 0.499 359 I N 1.193 121.616 120.570 -0.245 0.000 2.286 359 I HA -0.257 3.910 4.170 -0.005 0.000 0.248 359 I C 2.434 178.597 176.117 0.077 0.000 1.115 359 I CA 2.030 63.211 61.300 -0.197 0.000 1.392 359 I CB -1.341 36.281 38.000 -0.631 0.000 1.065 359 I HN 0.620 nan 8.210 nan 0.000 0.418 360 Q N 0.754 120.583 119.800 0.049 0.000 2.167 360 Q HA -0.252 4.085 4.340 -0.005 0.000 0.202 360 Q C 2.095 178.214 176.000 0.199 0.000 0.970 360 Q CA 1.335 57.236 55.803 0.163 0.000 0.855 360 Q CB -0.390 28.432 28.738 0.140 0.000 0.911 360 Q HN 0.380 nan 8.270 nan 0.000 0.438 361 Q N 1.388 121.261 119.800 0.122 0.000 2.049 361 Q HA -0.077 4.260 4.340 -0.005 0.000 0.198 361 Q C 1.778 177.817 176.000 0.066 0.000 0.971 361 Q CA 1.762 57.616 55.803 0.084 0.000 0.833 361 Q CB 0.084 28.866 28.738 0.073 0.000 0.896 361 Q HN 0.368 nan 8.270 nan 0.000 0.434 362 K N -0.826 119.650 120.400 0.127 0.000 2.097 362 K HA -0.170 4.147 4.320 -0.005 0.000 0.206 362 K C 1.885 178.556 176.600 0.119 0.000 1.049 362 K CA 1.251 57.657 56.287 0.197 0.000 0.933 362 K CB -0.487 32.206 32.500 0.320 0.000 0.717 362 K HN 0.356 nan 8.250 nan 0.000 0.442 363 W N 1.948 123.121 121.300 -0.211 0.000 2.358 363 W HA -0.195 4.460 4.660 -0.008 0.000 0.303 363 W C 2.181 178.407 176.519 -0.489 0.000 1.208 363 W CA 2.098 58.943 57.345 -0.834 0.000 1.274 363 W CB -0.280 28.797 29.460 -0.638 0.000 1.138 363 W HN 0.076 nan 8.180 nan 0.000 0.515 364 A N 0.300 122.901 122.820 -0.365 0.000 1.933 364 A HA -0.222 4.095 4.320 -0.005 0.000 0.218 364 A C 1.790 179.065 177.584 -0.515 0.000 1.175 364 A CA 1.936 53.636 52.037 -0.562 0.000 0.628 364 A CB -0.824 18.039 19.000 -0.229 0.000 0.814 364 A HN 0.496 nan 8.150 nan 0.000 0.444 365 E N 0.214 120.222 120.200 -0.319 0.000 2.150 365 E HA -0.137 4.210 4.350 -0.005 0.000 0.193 365 E C 2.318 178.763 176.600 -0.259 0.000 0.985 365 E CA 1.303 57.571 56.400 -0.219 0.000 0.814 365 E CB -0.151 29.492 29.700 -0.095 0.000 0.752 365 E HN 0.815 nan 8.360 nan 0.000 0.466 366 S N 0.581 116.047 115.700 -0.389 0.000 2.387 366 S HA -0.100 4.367 4.470 -0.005 0.000 0.226 366 S C 2.079 176.438 174.600 -0.401 0.000 1.026 366 S CA 1.006 58.988 58.200 -0.363 0.000 0.972 366 S CB -0.262 62.586 63.200 -0.586 0.000 0.814 366 S HN 0.221 nan 8.310 nan 0.000 0.477 367 V N -2.113 117.439 119.914 -0.602 0.000 3.596 367 V HA 0.681 4.797 4.120 -0.005 0.000 0.289 367 V C 1.349 177.304 176.094 -0.231 0.000 1.336 367 V CA 0.052 62.092 62.300 -0.433 0.000 1.137 367 V CB -0.917 30.554 31.823 -0.587 0.000 0.966 367 V HN 0.829 nan 8.190 nan 0.000 0.428 368 G N 0.864 109.514 108.800 -0.251 0.000 2.147 368 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.244 368 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.244 368 G C 0.424 175.224 174.900 -0.166 0.000 1.005 368 G CA 0.569 45.584 45.100 -0.141 0.000 0.713 368 G HN 0.538 nan 8.290 nan 0.000 0.515 369 L N 0.839 121.860 121.223 -0.336 0.000 2.492 369 L HA 0.114 4.451 4.340 -0.005 0.000 0.223 369 L C 1.789 178.486 176.870 -0.288 0.000 1.132 369 L CA 0.869 55.448 54.840 -0.435 0.000 0.850 369 L CB -0.110 41.532 42.059 -0.696 0.000 0.966 369 L HN 0.440 nan 8.230 nan 0.000 0.454 370 D N 0.688 120.955 120.400 -0.223 0.000 2.826 370 D HA -0.048 4.589 4.640 -0.005 0.000 0.247 370 D C 0.171 176.403 176.300 -0.114 0.000 1.238 370 D CA 0.067 53.978 54.000 -0.148 0.000 0.894 370 D CB -0.404 40.324 40.800 -0.120 0.000 1.100 370 D HN 0.220 nan 8.370 nan 0.000 0.453 371 K N -0.080 120.249 120.400 -0.119 0.000 2.138 371 K HA 0.115 4.432 4.320 -0.005 0.000 0.251 371 K C 1.347 177.899 176.600 -0.079 0.000 1.015 371 K CA -0.466 55.769 56.287 -0.086 0.000 0.917 371 K CB 0.797 33.252 32.500 -0.076 0.000 1.021 371 K HN -0.034 nan 8.250 nan 0.000 0.485 372 Q N 1.065 120.825 119.800 -0.067 0.000 2.181 372 Q HA -0.194 4.143 4.340 -0.005 0.000 0.205 372 Q C 1.244 177.200 176.000 -0.074 0.000 0.980 372 Q CA 1.706 57.466 55.803 -0.071 0.000 0.862 372 Q CB -0.058 28.641 28.738 -0.064 0.000 0.905 372 Q HN 0.635 nan 8.270 nan 0.000 0.429 373 D N 0.084 120.448 120.400 -0.060 0.000 2.363 373 D HA -0.076 4.561 4.640 -0.005 0.000 0.220 373 D C 0.547 176.820 176.300 -0.046 0.000 0.994 373 D CA 0.837 54.809 54.000 -0.046 0.000 0.890 373 D CB -0.009 40.776 40.800 -0.025 0.000 0.906 373 D HN 0.168 nan 8.370 nan 0.000 0.530 374 T N -2.276 112.240 114.554 -0.064 0.000 2.903 374 T HA 0.624 4.971 4.350 -0.005 0.000 0.299 374 T C -0.350 174.297 174.700 -0.088 0.000 1.093 374 T CA -1.205 60.859 62.100 -0.060 0.000 1.002 374 T CB 2.962 71.806 68.868 -0.040 0.000 1.127 374 T HN 0.278 nan 8.240 nan 0.000 0.488 375 R N 0.691 121.133 120.500 -0.097 0.000 2.854 375 R HA 0.769 5.106 4.340 -0.005 0.000 0.271 375 R C 0.271 176.566 176.300 -0.009 0.000 0.996 375 R CA -1.102 54.938 56.100 -0.101 0.000 0.961 375 R CB 1.184 31.341 30.300 -0.237 0.000 1.182 375 R HN 0.871 nan 8.270 nan 0.000 0.479 376 G N -0.025 108.807 108.800 0.053 0.000 2.491 376 G HA2 0.099 4.056 3.960 -0.005 0.000 0.242 376 G HA3 0.099 4.056 3.960 -0.005 0.000 0.242 376 G C 0.816 175.877 174.900 0.268 0.000 1.266 376 G CA -0.292 44.892 45.100 0.142 0.000 0.844 376 G HN 0.722 nan 8.290 nan 0.000 0.571 377 S N 0.701 116.557 115.700 0.260 0.000 2.522 377 S HA 0.053 4.520 4.470 -0.005 0.000 0.227 377 S C 1.778 176.535 174.600 0.261 0.000 0.986 377 S CA 0.625 59.009 58.200 0.307 0.000 0.929 377 S CB 0.402 63.791 63.200 0.315 0.000 0.769 377 S HN 0.837 nan 8.310 nan 0.000 0.529 378 G N 1.085 110.004 108.800 0.198 0.000 3.448 378 G HA2 0.334 4.291 3.960 -0.005 0.000 0.261 378 G HA3 0.334 4.291 3.960 -0.005 0.000 0.261 378 G C 0.618 175.538 174.900 0.033 0.000 1.173 378 G CA -0.204 44.942 45.100 0.075 0.000 0.835 378 G HN 0.602 nan 8.290 nan 0.000 0.534 379 F N 0.436 120.421 119.950 0.057 0.000 2.161 379 F HA 0.025 4.548 4.527 -0.005 0.000 0.300 379 F C 2.169 177.995 175.800 0.044 0.000 1.089 379 F CA 0.981 59.005 58.000 0.040 0.000 1.282 379 F CB -0.412 38.600 39.000 0.019 0.000 1.010 379 F HN 0.134 nan 8.300 nan 0.000 0.485 380 A N 0.439 122.844 122.820 -0.691 0.000 2.208 380 A HA 0.194 4.510 4.320 -0.005 0.000 0.209 380 A C 2.135 179.609 177.584 -0.183 0.000 1.161 380 A CA 0.784 52.580 52.037 -0.401 0.000 0.782 380 A CB -1.086 17.590 19.000 -0.541 0.000 0.816 380 A HN 0.312 nan 8.150 nan 0.000 0.477 381 V N -0.048 119.777 119.914 -0.148 0.000 2.261 381 V HA -0.275 3.842 4.120 -0.005 0.000 0.246 381 V C 2.476 178.524 176.094 -0.077 0.000 1.047 381 V CA 2.320 64.555 62.300 -0.108 0.000 1.015 381 V CB -0.602 31.158 31.823 -0.105 0.000 0.642 381 V HN 0.715 nan 8.190 nan 0.000 0.446 382 E N -0.015 120.163 120.200 -0.037 0.000 2.049 382 E HA -0.301 4.046 4.350 -0.005 0.000 0.198 382 E C 2.517 179.065 176.600 -0.087 0.000 1.007 382 E CA 1.836 58.184 56.400 -0.087 0.000 0.809 382 E CB -0.158 29.522 29.700 -0.032 0.000 0.749 382 E HN 0.398 nan 8.360 nan 0.000 0.450 383 R N 0.213 120.680 120.500 -0.056 0.000 2.073 383 R HA -0.150 4.187 4.340 -0.005 0.000 0.234 383 R C 1.955 178.224 176.300 -0.052 0.000 1.134 383 R CA 1.741 57.809 56.100 -0.055 0.000 0.952 383 R CB -0.113 30.156 30.300 -0.051 0.000 0.850 383 R HN 0.152 nan 8.270 nan 0.000 0.433 384 N N 0.710 119.376 118.700 -0.056 0.000 2.244 384 N HA -0.127 4.609 4.740 -0.005 0.000 0.183 384 N C 1.804 177.273 175.510 -0.069 0.000 1.016 384 N CA 0.826 53.846 53.050 -0.049 0.000 0.866 384 N CB -0.191 38.267 38.487 -0.048 0.000 0.980 384 N HN 0.244 nan 8.380 nan 0.000 0.430 385 L N 1.037 122.212 121.223 -0.081 0.000 2.017 385 L HA -0.164 4.173 4.340 -0.005 0.000 0.208 385 L C 2.134 179.016 176.870 0.019 0.000 1.073 385 L CA 1.312 56.105 54.840 -0.078 0.000 0.745 385 L CB -0.194 41.800 42.059 -0.109 0.000 0.894 385 L HN 0.146 nan 8.230 nan 0.000 0.432 386 K N -0.653 119.758 120.400 0.018 0.000 2.057 386 K HA -0.180 4.137 4.320 -0.005 0.000 0.207 386 K C 2.114 178.753 176.600 0.066 0.000 1.049 386 K CA 1.430 57.753 56.287 0.060 0.000 0.931 386 K CB -0.117 32.379 32.500 -0.006 0.000 0.714 386 K HN 0.281 nan 8.250 nan 0.000 0.440 387 M N 0.019 119.626 119.600 0.012 0.000 2.175 387 M HA -0.109 4.368 4.480 -0.005 0.000 0.264 387 M C 2.409 178.686 176.300 -0.039 0.000 1.063 387 M CA 1.300 56.597 55.300 -0.005 0.000 1.119 387 M CB -0.269 32.326 32.600 -0.008 0.000 1.377 387 M HN 0.211 nan 8.290 nan 0.000 0.415 388 A N -0.205 122.563 122.820 -0.088 0.000 1.877 388 A HA -0.198 4.119 4.320 -0.005 0.000 0.216 388 A C 1.800 179.362 177.584 -0.037 0.000 1.186 388 A CA 1.348 53.310 52.037 -0.125 0.000 0.620 388 A CB -1.242 17.619 19.000 -0.231 0.000 0.822 388 A HN 0.660 nan 8.150 nan 0.000 0.443 389 W N -0.369 120.901 121.300 -0.051 0.000 2.338 389 W HA -0.112 4.543 4.660 -0.009 0.000 0.304 389 W C 2.772 179.254 176.519 -0.062 0.000 1.212 389 W CA 1.224 58.510 57.345 -0.098 0.000 1.264 389 W CB -0.067 29.327 29.460 -0.109 0.000 1.142 389 W HN 0.408 nan 8.180 nan 0.000 0.512 390 A N 0.036 122.975 122.820 0.198 0.000 1.972 390 A HA -0.177 4.140 4.320 -0.005 0.000 0.219 390 A C 1.548 179.184 177.584 0.086 0.000 1.169 390 A CA 1.659 53.761 52.037 0.108 0.000 0.635 390 A CB -0.601 18.436 19.000 0.062 0.000 0.810 390 A HN 0.334 nan 8.150 nan 0.000 0.446 391 N N -0.433 118.334 118.700 0.111 0.000 2.203 391 N HA -0.003 4.734 4.740 -0.005 0.000 0.207 391 N C 1.357 176.940 175.510 0.122 0.000 1.130 391 N CA 0.844 53.970 53.050 0.126 0.000 0.861 391 N CB 0.392 38.958 38.487 0.133 0.000 1.005 391 N HN 0.601 nan 8.380 nan 0.000 0.507 392 S N -0.215 115.534 115.700 0.083 0.000 2.447 392 S HA 0.043 4.510 4.470 -0.005 0.000 0.233 392 S C 1.673 176.255 174.600 -0.030 0.000 1.006 392 S CA 1.132 59.291 58.200 -0.070 0.000 0.957 392 S CB -0.093 63.052 63.200 -0.093 0.000 0.773 392 S HN 0.371 nan 8.310 nan 0.000 0.507 393 G N 0.852 109.663 108.800 0.018 0.000 2.195 393 G HA2 -0.099 3.858 3.960 -0.005 0.000 0.246 393 G HA3 -0.099 3.858 3.960 -0.005 0.000 0.246 393 G C 0.214 175.179 174.900 0.107 0.000 0.984 393 G CA -0.062 45.051 45.100 0.022 0.000 0.633 393 G HN 1.368 nan 8.290 nan 0.000 0.525 394 A N 1.023 123.964 122.820 0.202 0.000 2.451 394 A HA 0.677 4.994 4.320 -0.005 0.000 0.266 394 A C 0.751 178.410 177.584 0.125 0.000 1.119 394 A CA 1.335 53.513 52.037 0.236 0.000 0.786 394 A CB 0.119 19.334 19.000 0.358 0.000 1.061 394 A HN 1.796 nan 8.150 nan 0.000 0.503 395 T N 0.248 114.859 114.554 0.094 0.000 2.893 395 T HA 0.804 5.151 4.350 -0.005 0.000 0.291 395 T C 0.508 175.233 174.700 0.042 0.000 1.028 395 T CA 0.282 62.412 62.100 0.050 0.000 0.995 395 T CB 1.476 70.369 68.868 0.041 0.000 1.051 395 T HN 2.535 nan 8.240 nan 0.000 0.470 396 G N 2.118 110.926 108.800 0.012 0.000 2.545 396 G HA2 -0.166 3.790 3.960 -0.005 0.000 0.240 396 G HA3 -0.166 3.790 3.960 -0.005 0.000 0.240 396 G C -0.394 174.495 174.900 -0.018 0.000 1.172 396 G CA -0.167 44.936 45.100 0.006 0.000 0.949 396 G HN 1.010 nan 8.290 nan 0.000 0.574 397 R N -0.240 120.255 120.500 -0.008 0.000 2.349 397 R HA 0.606 4.943 4.340 -0.005 0.000 0.299 397 R C -0.692 175.571 176.300 -0.062 0.000 1.027 397 R CA -0.468 55.590 56.100 -0.070 0.000 0.958 397 R CB 1.239 31.487 30.300 -0.087 0.000 1.047 397 R HN 0.555 nan 8.270 nan 0.000 0.468 398 V N 4.579 124.427 119.914 -0.111 0.000 2.409 398 V HA 0.249 4.366 4.120 -0.005 0.000 0.291 398 V C -0.857 175.184 176.094 -0.089 0.000 1.020 398 V CA -0.885 61.378 62.300 -0.061 0.000 0.848 398 V CB 1.396 33.127 31.823 -0.153 0.000 0.990 398 V HN 0.835 nan 8.190 nan 0.000 0.430 399 H N 4.450 123.597 119.070 0.128 0.000 2.604 399 H HA 0.458 5.010 4.556 -0.007 0.000 0.306 399 H C -0.787 174.663 175.328 0.203 0.000 1.075 399 H CA -0.059 56.140 56.048 0.252 0.000 1.357 399 H CB 0.516 30.489 29.762 0.353 0.000 1.426 399 H HN 0.533 nan 8.280 nan 0.000 0.470 400 F N 2.724 122.875 119.950 0.335 0.000 2.350 400 F HA 0.264 4.789 4.527 -0.003 0.000 0.365 400 F C -0.112 175.940 175.800 0.419 0.000 1.122 400 F CA -0.488 57.751 58.000 0.398 0.000 1.139 400 F CB 0.628 39.697 39.000 0.114 0.000 1.220 400 F HN 0.432 nan 8.300 nan 0.000 0.499 401 C N 4.648 124.302 119.300 0.590 0.000 2.281 401 C HA 0.781 5.238 4.460 -0.005 0.000 0.323 401 C C 0.044 175.232 174.990 0.330 0.000 1.270 401 C CA -0.967 58.347 59.018 0.493 0.000 1.559 401 C CB 0.086 28.152 27.740 0.544 0.000 2.239 401 C HN 0.661 nan 8.230 nan 0.000 0.488 402 V N 0.510 120.519 119.914 0.159 0.000 3.130 402 V HA 0.713 4.829 4.120 -0.005 0.000 0.310 402 V C -0.793 175.082 176.094 -0.364 0.000 1.158 402 V CA -0.484 61.676 62.300 -0.233 0.000 1.029 402 V CB 1.869 33.659 31.823 -0.056 0.000 1.057 402 V HN 0.622 nan 8.190 nan 0.000 0.436 403 D N 0.473 120.394 120.400 -0.798 0.000 2.411 403 D HA 0.273 4.910 4.640 -0.005 0.000 0.251 403 D C 0.354 176.525 176.300 -0.214 0.000 1.201 403 D CA -0.371 53.322 54.000 -0.512 0.000 0.996 403 D CB 1.321 41.654 40.800 -0.779 0.000 1.101 403 D HN 0.787 nan 8.370 nan 0.000 0.504 404 E N 1.021 121.165 120.200 -0.093 0.000 2.676 404 E HA 0.086 4.433 4.350 -0.005 0.000 0.318 404 E C -0.461 176.084 176.600 -0.092 0.000 1.514 404 E CA 0.077 56.437 56.400 -0.067 0.000 1.667 404 E CB 0.134 29.821 29.700 -0.020 0.000 1.336 404 E HN 0.173 nan 8.360 nan 0.000 0.492 405 E N 0.723 120.841 120.200 -0.137 0.000 2.224 405 E HA 0.204 4.551 4.350 -0.005 0.000 0.265 405 E C 0.451 176.952 176.600 -0.166 0.000 0.878 405 E CA -0.484 55.827 56.400 -0.148 0.000 0.759 405 E CB 1.487 31.083 29.700 -0.174 0.000 1.164 405 E HN 0.194 nan 8.360 nan 0.000 0.414 406 R N 1.326 121.731 120.500 -0.159 0.000 2.096 406 R HA -0.160 4.177 4.340 -0.005 0.000 0.235 406 R C 1.823 177.922 176.300 -0.335 0.000 1.127 406 R CA 1.359 57.373 56.100 -0.142 0.000 0.968 406 R CB 0.196 30.447 30.300 -0.082 0.000 0.861 406 R HN 0.586 nan 8.270 nan 0.000 0.440 407 E N 1.103 121.015 120.200 -0.481 0.000 2.077 407 E HA -0.216 4.131 4.350 -0.005 0.000 0.193 407 E C 1.603 177.795 176.600 -0.680 0.000 0.989 407 E CA 1.358 57.193 56.400 -0.942 0.000 0.800 407 E CB 0.164 29.633 29.700 -0.385 0.000 0.746 407 E HN 0.370 nan 8.360 nan 0.000 0.452 408 E N 0.095 120.099 120.200 -0.326 0.000 2.110 408 E HA -0.231 4.116 4.350 -0.005 0.000 0.193 408 E C 2.269 178.824 176.600 -0.075 0.000 0.988 408 E CA 1.112 57.417 56.400 -0.157 0.000 0.804 408 E CB -0.049 29.533 29.700 -0.197 0.000 0.745 408 E HN 0.365 nan 8.360 nan 0.000 0.458 409 Q N -0.069 119.656 119.800 -0.125 0.000 2.050 409 Q HA -0.189 4.147 4.340 -0.005 0.000 0.202 409 Q C 2.171 178.189 176.000 0.029 0.000 0.980 409 Q CA 1.894 57.678 55.803 -0.033 0.000 0.840 409 Q CB -0.287 28.433 28.738 -0.030 0.000 0.898 409 Q HN 0.595 nan 8.270 nan 0.000 0.424 410 Y N -1.337 118.987 120.300 0.040 0.000 2.373 410 Y HA 0.038 4.557 4.550 -0.051 0.000 0.293 410 Y C 2.029 177.963 175.900 0.057 0.000 1.129 410 Y CA 0.795 58.919 58.100 0.040 0.000 1.226 410 Y CB -0.505 37.997 38.460 0.070 0.000 1.000 410 Y HN -0.132 nan 8.280 nan 0.000 0.549 411 T N 1.169 115.839 114.554 0.192 0.000 2.737 411 T HA -0.149 4.198 4.350 -0.005 0.000 0.265 411 T C 2.292 177.065 174.700 0.123 0.000 1.038 411 T CA 1.518 63.769 62.100 0.252 0.000 1.144 411 T CB -0.614 68.418 68.868 0.273 0.000 0.866 411 T HN 0.570 nan 8.240 nan 0.000 0.434 412 A N 1.378 124.217 122.820 0.032 0.000 1.883 412 A HA -0.038 4.279 4.320 -0.005 0.000 0.217 412 A C 2.320 179.659 177.584 -0.408 0.000 1.186 412 A CA 1.375 53.207 52.037 -0.341 0.000 0.624 412 A CB -0.976 18.049 19.000 0.042 0.000 0.822 412 A HN 0.473 nan 8.150 nan 0.000 0.444 413 L N -2.393 118.718 121.223 -0.186 0.000 2.141 413 L HA -0.170 4.167 4.340 -0.005 0.000 0.209 413 L C 2.564 179.321 176.870 -0.188 0.000 1.094 413 L CA 1.481 56.187 54.840 -0.223 0.000 0.763 413 L CB -0.496 41.513 42.059 -0.084 0.000 0.908 413 L HN 0.590 nan 8.230 nan 0.000 0.437 414 Y N -0.244 119.941 120.300 -0.192 0.000 2.200 414 Y HA -0.258 4.287 4.550 -0.009 0.000 0.290 414 Y C 2.619 178.409 175.900 -0.184 0.000 1.137 414 Y CA 1.323 59.331 58.100 -0.154 0.000 1.163 414 Y CB -0.421 37.996 38.460 -0.072 0.000 0.988 414 Y HN 0.130 nan 8.280 nan 0.000 0.518 415 C N -0.020 119.152 119.300 -0.213 0.000 2.440 415 C HA -0.176 4.281 4.460 -0.005 0.000 0.278 415 C C 2.823 177.622 174.990 -0.318 0.000 1.295 415 C CA 1.311 60.229 59.018 -0.166 0.000 1.738 415 C CB -1.264 26.344 27.740 -0.221 0.000 1.987 415 C HN 0.711 nan 8.230 nan 0.000 0.492 416 M N 0.473 119.588 119.600 -0.808 0.000 2.099 416 M HA -0.224 4.253 4.480 -0.005 0.000 0.262 416 M C 2.372 178.279 176.300 -0.656 0.000 1.067 416 M CA 1.713 56.310 55.300 -1.171 0.000 1.124 416 M CB -0.326 31.442 32.600 -1.387 0.000 1.353 416 M HN 0.392 nan 8.290 nan 0.000 0.410 417 Q N -0.060 119.461 119.800 -0.465 0.000 2.112 417 Q HA -0.214 4.123 4.340 -0.005 0.000 0.206 417 Q C 2.089 177.902 176.000 -0.312 0.000 0.987 417 Q CA 2.056 57.659 55.803 -0.333 0.000 0.858 417 Q CB -0.431 28.152 28.738 -0.257 0.000 0.905 417 Q HN 0.717 nan 8.270 nan 0.000 0.420 418 A N 0.862 123.490 122.820 -0.319 0.000 1.898 418 A HA -0.104 4.212 4.320 -0.005 0.000 0.216 418 A C 2.301 179.753 177.584 -0.219 0.000 1.181 418 A CA 1.510 53.431 52.037 -0.193 0.000 0.620 418 A CB -0.889 18.075 19.000 -0.060 0.000 0.819 418 A HN 0.410 nan 8.150 nan 0.000 0.442 419 A N 0.044 122.534 122.820 -0.551 0.000 1.883 419 A HA -0.218 4.099 4.320 -0.005 0.000 0.217 419 A C 1.931 179.250 177.584 -0.443 0.000 1.186 419 A CA 1.738 53.256 52.037 -0.865 0.000 0.624 419 A CB -0.623 17.534 19.000 -1.404 0.000 0.822 419 A HN 0.637 nan 8.150 nan 0.000 0.444 420 E N -0.345 119.624 120.200 -0.385 0.000 2.150 420 E HA -0.075 4.272 4.350 -0.005 0.000 0.193 420 E C 2.205 178.695 176.600 -0.184 0.000 0.985 420 E CA 0.764 57.006 56.400 -0.264 0.000 0.814 420 E CB -0.296 29.249 29.700 -0.257 0.000 0.752 420 E HN 0.621 nan 8.360 nan 0.000 0.466 421 A N 1.436 124.151 122.820 -0.175 0.000 2.076 421 A HA -0.118 4.198 4.320 -0.005 0.000 0.220 421 A C 2.165 179.697 177.584 -0.087 0.000 1.160 421 A CA 1.370 53.336 52.037 -0.118 0.000 0.653 421 A CB -0.366 18.567 19.000 -0.111 0.000 0.801 421 A HN 0.215 nan 8.150 nan 0.000 0.455 422 V N -4.623 115.237 119.914 -0.091 0.000 3.043 422 V HA 0.622 4.739 4.120 -0.005 0.000 0.357 422 V C 0.970 177.025 176.094 -0.064 0.000 1.372 422 V CA 0.395 62.663 62.300 -0.053 0.000 1.214 422 V CB -0.823 30.996 31.823 -0.006 0.000 1.224 422 V HN 1.376 nan 8.190 nan 0.000 0.507 423 G N 0.599 109.346 108.800 -0.087 0.000 2.176 423 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.253 423 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.253 423 G C -0.044 174.800 174.900 -0.093 0.000 0.979 423 G CA 0.364 45.417 45.100 -0.077 0.000 0.641 423 G HN 0.595 nan 8.290 nan 0.000 0.530 424 L N 0.285 121.424 121.223 -0.140 0.000 2.439 424 L HA 0.594 4.930 4.340 -0.005 0.000 0.261 424 L C 0.697 177.466 176.870 -0.169 0.000 1.153 424 L CA -0.542 54.201 54.840 -0.163 0.000 0.808 424 L CB 1.202 43.104 42.059 -0.261 0.000 1.126 424 L HN 0.281 nan 8.230 nan 0.000 0.460 425 E N 0.575 120.693 120.200 -0.138 0.000 2.145 425 E HA 0.455 4.802 4.350 -0.005 0.000 0.270 425 E C -0.667 175.856 176.600 -0.129 0.000 0.906 425 E CA -0.573 55.749 56.400 -0.130 0.000 0.761 425 E CB 1.660 31.303 29.700 -0.096 0.000 1.116 425 E HN 0.703 nan 8.360 nan 0.000 0.408 426 G N 3.546 112.259 108.800 -0.146 0.000 2.400 426 G HA2 0.396 4.353 3.960 -0.005 0.000 0.333 426 G HA3 0.396 4.353 3.960 -0.005 0.000 0.333 426 G C -1.093 173.753 174.900 -0.090 0.000 1.143 426 G CA -0.553 44.495 45.100 -0.086 0.000 0.914 426 G HN 0.431 nan 8.290 nan 0.000 0.480 427 K N 1.650 122.052 120.400 0.003 0.000 2.545 427 K HA 0.385 4.702 4.320 -0.005 0.000 0.252 427 K C -1.077 175.610 176.600 0.146 0.000 0.948 427 K CA -0.801 55.491 56.287 0.008 0.000 0.827 427 K CB 1.704 34.183 32.500 -0.035 0.000 1.128 427 K HN 0.351 nan 8.250 nan 0.000 0.429 428 L N 5.132 126.395 121.223 0.066 0.000 2.360 428 L HA 0.284 4.621 4.340 -0.005 0.000 0.276 428 L C -1.316 175.612 176.870 0.097 0.000 1.121 428 L CA 0.238 55.142 54.840 0.106 0.000 0.845 428 L CB 0.369 42.434 42.059 0.010 0.000 1.143 428 L HN 0.699 nan 8.230 nan 0.000 0.452 429 C N 6.522 125.920 119.300 0.163 0.000 2.316 429 C HA 0.503 4.960 4.460 -0.005 0.000 0.324 429 C C 0.103 175.148 174.990 0.091 0.000 1.226 429 C CA -1.152 57.918 59.018 0.088 0.000 1.450 429 C CB -0.188 27.649 27.740 0.162 0.000 2.123 429 C HN 0.650 nan 8.230 nan 0.000 0.454 430 I N 4.886 125.462 120.570 0.009 0.000 2.312 430 I HA 0.370 4.537 4.170 -0.005 0.000 0.290 430 I C 0.365 176.443 176.117 -0.066 0.000 1.008 430 I CA 0.113 61.407 61.300 -0.010 0.000 1.226 430 I CB 0.314 38.304 38.000 -0.017 0.000 1.371 430 I HN 0.719 nan 8.210 nan 0.000 0.468 431 L N 4.767 125.913 121.223 -0.128 0.000 7.540 431 L HA -0.352 3.984 4.340 -0.005 0.000 0.063 431 L C -0.005 176.456 176.870 -0.682 0.000 1.331 431 L CA 1.097 55.644 54.840 -0.489 0.000 1.527 431 L CB -0.804 41.201 42.059 -0.089 0.000 2.835 431 L HN 0.538 nan 8.230 nan 0.000 1.154 432 F N -0.415 119.651 119.950 0.193 0.000 2.729 432 F HA 0.106 4.638 4.527 0.007 0.000 0.315 432 F C 1.707 177.605 175.800 0.163 0.000 1.102 432 F CA 0.108 58.272 58.000 0.273 0.000 1.204 432 F CB -0.178 38.914 39.000 0.153 0.000 1.052 432 F HN 0.492 nan 8.300 nan 0.000 0.551 433 D N 0.673 121.151 120.400 0.130 0.000 2.309 433 D HA -0.220 4.417 4.640 -0.005 0.000 0.212 433 D C 1.620 177.884 176.300 -0.061 0.000 0.968 433 D CA 0.979 55.007 54.000 0.047 0.000 0.882 433 D CB -0.043 40.769 40.800 0.020 0.000 0.918 433 D HN 0.333 nan 8.370 nan 0.000 0.503 434 E N -0.157 119.894 120.200 -0.248 0.000 2.274 434 E HA -0.038 4.309 4.350 -0.005 0.000 0.194 434 E C -0.344 175.990 176.600 -0.444 0.000 0.996 434 E CA 0.310 56.440 56.400 -0.450 0.000 0.840 434 E CB -0.091 29.151 29.700 -0.764 0.000 0.772 434 E HN 0.169 nan 8.360 nan 0.000 0.491 435 F N 0.647 120.608 119.950 0.019 0.000 2.443 435 F HA 0.547 5.071 4.527 -0.005 0.000 0.335 435 F C 0.530 176.283 175.800 -0.079 0.000 1.104 435 F CA -0.887 57.088 58.000 -0.040 0.000 1.013 435 F CB 1.218 40.185 39.000 -0.055 0.000 1.136 435 F HN -0.312 nan 8.300 nan 0.000 0.470 436 R N 1.521 122.078 120.500 0.095 0.000 2.854 436 R HA 0.489 4.826 4.340 -0.005 0.000 0.271 436 R C -1.397 174.864 176.300 -0.065 0.000 0.994 436 R CA -1.161 54.945 56.100 0.010 0.000 0.945 436 R CB 1.534 31.879 30.300 0.074 0.000 1.194 436 R HN 0.397 nan 8.270 nan 0.000 0.476 437 F N 1.511 121.524 119.950 0.105 0.000 2.412 437 F HA 0.095 4.621 4.527 -0.002 0.000 0.348 437 F C 1.334 177.166 175.800 0.052 0.000 1.102 437 F CA -0.261 57.779 58.000 0.067 0.000 1.196 437 F CB 0.474 39.489 39.000 0.025 0.000 1.144 437 F HN 0.463 nan 8.300 nan 0.000 0.541 438 D N 0.534 121.080 120.400 0.243 0.000 2.478 438 D HA 0.064 4.701 4.640 -0.005 0.000 0.269 438 D C 0.439 176.800 176.300 0.102 0.000 1.232 438 D CA -0.469 53.620 54.000 0.148 0.000 1.059 438 D CB 0.365 41.243 40.800 0.129 0.000 1.104 438 D HN 0.376 nan 8.370 nan 0.000 0.566 439 D N -1.194 119.244 120.400 0.064 0.000 2.392 439 D HA -0.070 4.567 4.640 -0.005 0.000 0.228 439 D C 0.212 176.511 176.300 -0.002 0.000 1.003 439 D CA 0.572 54.586 54.000 0.023 0.000 0.917 439 D CB -0.072 40.739 40.800 0.019 0.000 0.890 439 D HN 0.306 nan 8.370 nan 0.000 0.532 440 N N -0.723 117.990 118.700 0.021 0.000 2.177 440 N HA 0.141 4.878 4.740 -0.005 0.000 0.218 440 N C 1.172 176.642 175.510 -0.067 0.000 1.182 440 N CA 0.400 53.450 53.050 0.001 0.000 0.882 440 N CB 1.583 40.109 38.487 0.066 0.000 1.052 440 N HN 0.123 nan 8.380 nan 0.000 0.519 441 G N 0.619 109.362 108.800 -0.095 0.000 2.141 441 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.242 441 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.242 441 G C -0.242 174.548 174.900 -0.182 0.000 0.982 441 G CA -0.078 44.868 45.100 -0.257 0.000 0.662 441 G HN 0.412 nan 8.290 nan 0.000 0.527 442 H N -0.755 118.426 119.070 0.185 0.000 2.573 442 H HA 0.531 5.084 4.556 -0.006 0.000 0.351 442 H C 0.149 175.612 175.328 0.225 0.000 1.163 442 H CA -0.481 55.692 56.048 0.209 0.000 1.205 442 H CB 1.990 31.820 29.762 0.113 0.000 1.605 442 H HN 0.074 nan 8.280 nan 0.000 0.525 443 V N 3.839 123.928 119.914 0.292 0.000 2.470 443 V HA 0.131 4.248 4.120 -0.005 0.000 0.276 443 V C 0.685 176.839 176.094 0.098 0.000 1.040 443 V CA -0.277 62.064 62.300 0.069 0.000 1.008 443 V CB 0.491 32.254 31.823 -0.100 0.000 0.990 443 V HN 0.490 nan 8.190 nan 0.000 0.477 444 V N 2.033 122.017 119.914 0.117 0.000 3.046 444 V HA 0.866 4.983 4.120 -0.005 0.000 0.316 444 V C -0.376 175.826 176.094 0.180 0.000 1.104 444 V CA -0.841 61.541 62.300 0.138 0.000 1.006 444 V CB 2.177 34.075 31.823 0.125 0.000 1.058 444 V HN 0.794 nan 8.190 nan 0.000 0.440 445 D N 1.278 121.775 120.400 0.162 0.000 2.539 445 D HA 0.327 4.964 4.640 -0.005 0.000 0.280 445 D C 1.300 177.633 176.300 0.055 0.000 1.208 445 D CA 0.214 54.274 54.000 0.100 0.000 1.088 445 D CB 0.571 41.467 40.800 0.161 0.000 1.149 445 D HN 0.793 nan 8.370 nan 0.000 0.596 446 S N -1.733 113.970 115.700 0.004 0.000 2.515 446 S HA -0.079 4.388 4.470 -0.005 0.000 0.231 446 S C 0.505 175.121 174.600 0.027 0.000 0.987 446 S CA 0.326 58.530 58.200 0.005 0.000 0.936 446 S CB -0.380 62.806 63.200 -0.024 0.000 0.766 446 S HN 0.413 nan 8.310 nan 0.000 0.528 447 D N 1.194 121.622 120.400 0.047 0.000 2.328 447 D HA 0.244 4.881 4.640 -0.005 0.000 0.221 447 D C 1.478 177.813 176.300 0.058 0.000 1.072 447 D CA 0.689 54.717 54.000 0.047 0.000 0.850 447 D CB 0.070 40.898 40.800 0.047 0.000 0.922 447 D HN 0.580 nan 8.370 nan 0.000 0.516 448 G N 0.723 109.565 108.800 0.069 0.000 2.189 448 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.267 448 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.267 448 G C 0.495 175.449 174.900 0.091 0.000 0.975 448 G CA 0.268 45.413 45.100 0.075 0.000 0.644 448 G HN 0.318 nan 8.290 nan 0.000 0.537 449 V N 1.429 121.410 119.914 0.112 0.000 2.508 449 V HA 0.343 4.460 4.120 -0.005 0.000 0.281 449 V C 1.243 177.432 176.094 0.158 0.000 1.041 449 V CA -0.247 62.132 62.300 0.132 0.000 1.016 449 V CB 1.291 33.205 31.823 0.151 0.000 0.984 449 V HN 0.512 nan 8.190 nan 0.000 0.478 450 R N 3.891 124.468 120.500 0.128 0.000 2.438 450 R HA 0.351 4.688 4.340 -0.005 0.000 0.287 450 R C -0.684 175.693 176.300 0.129 0.000 1.077 450 R CA -0.494 55.673 56.100 0.113 0.000 1.034 450 R CB 0.939 31.283 30.300 0.074 0.000 0.993 450 R HN 0.555 nan 8.270 nan 0.000 0.459 451 V N 6.106 126.070 119.914 0.082 0.000 2.585 451 V HA 0.041 4.157 4.120 -0.005 0.000 0.296 451 V C 1.270 177.413 176.094 0.082 0.000 1.035 451 V CA 0.482 62.822 62.300 0.067 0.000 1.084 451 V CB 0.965 32.726 31.823 -0.103 0.000 0.953 451 V HN 0.956 nan 8.190 nan 0.000 0.483 452 R N 2.385 122.966 120.500 0.135 0.000 2.576 452 R HA 0.334 4.671 4.340 -0.005 0.000 0.237 452 R C -0.153 176.194 176.300 0.078 0.000 0.917 452 R CA -0.358 55.796 56.100 0.090 0.000 1.002 452 R CB 0.618 30.980 30.300 0.102 0.000 1.428 452 R HN 0.606 nan 8.270 nan 0.000 0.603 453 N N 1.107 119.890 118.700 0.138 0.000 2.397 453 N HA 0.322 5.059 4.740 -0.005 0.000 0.291 453 N C -1.691 173.931 175.510 0.186 0.000 1.065 453 N CA -0.487 52.658 53.050 0.159 0.000 0.884 453 N CB 3.336 41.979 38.487 0.260 0.000 1.551 453 N HN -0.139 nan 8.380 nan 0.000 0.487 454 V N 1.996 121.978 119.914 0.114 0.000 2.483 454 V HA 0.372 4.489 4.120 -0.005 0.000 0.297 454 V C -0.872 175.427 176.094 0.341 0.000 1.027 454 V CA -0.840 61.578 62.300 0.197 0.000 0.855 454 V CB 2.146 34.057 31.823 0.146 0.000 0.995 454 V HN 0.683 nan 8.190 nan 0.000 0.424 455 W N 7.626 128.961 121.300 0.058 0.000 2.417 455 W HA 0.711 5.365 4.660 -0.009 0.000 0.317 455 W C -0.221 176.369 176.519 0.118 0.000 1.121 455 W CA -0.246 57.158 57.345 0.098 0.000 1.208 455 W CB 1.062 30.354 29.460 -0.279 0.000 1.253 455 W HN 0.526 nan 8.180 nan 0.000 0.533 456 K N 2.678 122.854 120.400 -0.374 0.000 2.556 456 K HA 0.332 4.649 4.320 -0.005 0.000 0.274 456 K C -0.286 175.925 176.600 -0.649 0.000 0.966 456 K CA -0.140 56.005 56.287 -0.236 0.000 0.865 456 K CB 1.225 33.732 32.500 0.012 0.000 1.444 456 K HN 0.559 nan 8.250 nan 0.000 0.433 457 T N -3.039 111.290 114.554 -0.375 0.000 3.037 457 T HA 0.168 4.514 4.350 -0.005 0.000 0.252 457 T C 0.344 174.861 174.700 -0.304 0.000 1.073 457 T CA -0.244 61.640 62.100 -0.360 0.000 1.091 457 T CB -0.413 68.300 68.868 -0.259 0.000 0.935 457 T HN 0.490 nan 8.240 nan 0.000 0.488 458 W N 2.485 123.670 121.300 -0.192 0.000 2.343 458 W HA 0.278 4.941 4.660 0.005 0.000 0.337 458 W C 0.692 177.003 176.519 -0.347 0.000 1.320 458 W CA -0.977 56.244 57.345 -0.208 0.000 1.290 458 W CB 0.058 29.417 29.460 -0.169 0.000 1.206 458 W HN 0.044 nan 8.180 nan 0.000 0.565 459 M N 3.329 122.927 119.600 -0.004 0.000 2.235 459 M HA 0.018 4.495 4.480 -0.005 0.000 0.351 459 M C 0.541 176.743 176.300 -0.164 0.000 1.178 459 M CA -0.584 54.656 55.300 -0.100 0.000 1.143 459 M CB 0.348 32.946 32.600 -0.003 0.000 1.530 459 M HN 0.724 nan 8.290 nan 0.000 0.461 460 W N 1.106 122.346 121.300 -0.100 0.000 2.350 460 W HA -0.186 4.475 4.660 0.001 0.000 0.289 460 W C 1.720 178.129 176.519 -0.184 0.000 1.215 460 W CA 0.859 58.095 57.345 -0.183 0.000 1.236 460 W CB -0.253 29.075 29.460 -0.221 0.000 1.130 460 W HN 0.687 nan 8.180 nan 0.000 0.541 461 E N -0.181 120.072 120.200 0.088 0.000 2.077 461 E HA -0.167 4.179 4.350 -0.005 0.000 0.193 461 E C 2.131 178.734 176.600 0.006 0.000 0.989 461 E CA 1.850 58.267 56.400 0.029 0.000 0.800 461 E CB -0.652 29.075 29.700 0.045 0.000 0.746 461 E HN 0.038 nan 8.360 nan 0.000 0.452 462 S N 0.424 116.132 115.700 0.013 0.000 2.383 462 S HA -0.123 4.344 4.470 -0.005 0.000 0.227 462 S C 2.073 176.640 174.600 -0.055 0.000 1.026 462 S CA 0.872 59.082 58.200 0.016 0.000 0.981 462 S CB -0.270 62.986 63.200 0.094 0.000 0.818 462 S HN 0.410 nan 8.310 nan 0.000 0.472 463 A N 1.551 124.304 122.820 -0.111 0.000 1.902 463 A HA -0.014 4.302 4.320 -0.005 0.000 0.217 463 A C 2.057 179.545 177.584 -0.161 0.000 1.181 463 A CA 1.076 53.010 52.037 -0.172 0.000 0.623 463 A CB -0.677 18.190 19.000 -0.222 0.000 0.818 463 A HN 0.473 nan 8.150 nan 0.000 0.443 464 I N -0.412 120.035 120.570 -0.204 0.000 2.226 464 I HA -0.230 3.936 4.170 -0.005 0.000 0.245 464 I C 2.578 178.614 176.117 -0.136 0.000 1.100 464 I CA 1.768 62.871 61.300 -0.329 0.000 1.374 464 I CB -0.592 37.201 38.000 -0.346 0.000 1.057 464 I HN 0.265 nan 8.210 nan 0.000 0.413 465 T N -0.406 114.152 114.554 0.006 0.000 2.708 465 T HA -0.236 4.111 4.350 -0.005 0.000 0.266 465 T C 1.568 176.302 174.700 0.057 0.000 1.037 465 T CA 1.854 64.017 62.100 0.106 0.000 1.146 465 T CB -0.374 68.537 68.868 0.072 0.000 0.865 465 T HN 0.338 nan 8.240 nan 0.000 0.435 466 D N -0.227 120.156 120.400 -0.029 0.000 2.178 466 D HA -0.115 4.522 4.640 -0.005 0.000 0.201 466 D C 1.716 177.971 176.300 -0.076 0.000 0.980 466 D CA 0.723 54.672 54.000 -0.085 0.000 0.842 466 D CB -0.218 40.471 40.800 -0.185 0.000 0.948 466 D HN 0.462 nan 8.370 nan 0.000 0.472 467 Y N -0.492 119.689 120.300 -0.199 0.000 2.181 467 Y HA -0.274 4.272 4.550 -0.006 0.000 0.288 467 Y C 1.560 177.371 175.900 -0.148 0.000 1.146 467 Y CA 1.672 59.648 58.100 -0.207 0.000 1.164 467 Y CB -0.336 37.961 38.460 -0.271 0.000 0.982 467 Y HN 0.041 nan 8.280 nan 0.000 0.515 468 Y N -0.651 119.739 120.300 0.151 0.000 2.263 468 Y HA -0.054 4.493 4.550 -0.005 0.000 0.292 468 Y C 2.582 178.448 175.900 -0.058 0.000 1.130 468 Y CA 0.742 58.878 58.100 0.060 0.000 1.179 468 Y CB -1.256 37.272 38.460 0.112 0.000 0.998 468 Y HN 0.211 nan 8.280 nan 0.000 0.532 469 A N 0.183 123.053 122.820 0.084 0.000 1.877 469 A HA -0.123 4.194 4.320 -0.005 0.000 0.216 469 A C 2.478 179.998 177.584 -0.108 0.000 1.186 469 A CA 1.945 53.974 52.037 -0.013 0.000 0.620 469 A CB -1.250 17.734 19.000 -0.027 0.000 0.822 469 A HN 0.369 nan 8.150 nan 0.000 0.443 470 A N -0.739 121.968 122.820 -0.188 0.000 1.972 470 A HA -0.167 4.150 4.320 -0.005 0.000 0.219 470 A C 2.260 179.632 177.584 -0.353 0.000 1.169 470 A CA 1.609 53.455 52.037 -0.317 0.000 0.635 470 A CB -0.494 18.262 19.000 -0.407 0.000 0.810 470 A HN 0.509 nan 8.150 nan 0.000 0.446 471 R N -0.170 120.158 120.500 -0.286 0.000 2.075 471 R HA -0.119 4.218 4.340 -0.005 0.000 0.232 471 R C 1.940 178.159 176.300 -0.136 0.000 1.126 471 R CA 1.652 57.613 56.100 -0.230 0.000 0.963 471 R CB -0.221 29.989 30.300 -0.150 0.000 0.858 471 R HN 0.720 nan 8.270 nan 0.000 0.435 472 E N 0.161 120.306 120.200 -0.091 0.000 2.047 472 E HA -0.185 4.162 4.350 -0.005 0.000 0.191 472 E C 1.864 178.407 176.600 -0.096 0.000 0.987 472 E CA 1.377 57.735 56.400 -0.069 0.000 0.799 472 E CB -0.003 29.671 29.700 -0.044 0.000 0.752 472 E HN 0.464 nan 8.360 nan 0.000 0.449 473 E N 0.198 120.320 120.200 -0.130 0.000 2.208 473 E HA -0.073 4.273 4.350 -0.005 0.000 0.193 473 E C 1.901 178.398 176.600 -0.172 0.000 0.988 473 E CA 0.558 56.877 56.400 -0.134 0.000 0.828 473 E CB 0.160 29.776 29.700 -0.140 0.000 0.763 473 E HN 0.112 nan 8.360 nan 0.000 0.478 474 R N -0.480 119.863 120.500 -0.261 0.000 2.279 474 R HA 0.222 4.559 4.340 -0.005 0.000 0.195 474 R C 0.586 176.804 176.300 -0.138 0.000 0.905 474 R CA 0.446 56.353 56.100 -0.322 0.000 1.044 474 R CB 1.283 31.072 30.300 -0.851 0.000 1.056 474 R HN 0.114 nan 8.270 nan 0.000 0.535 475 G N 1.228 109.964 108.800 -0.107 0.000 2.592 475 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.684 475 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.684 475 G C -0.326 174.573 174.900 -0.001 0.000 1.291 475 G CA -0.560 44.529 45.100 -0.019 0.000 0.891 475 G HN 0.221 nan 8.290 nan 0.000 0.544 476 E N -0.018 120.197 120.200 0.025 0.000 2.489 476 E HA 0.040 4.387 4.350 -0.005 0.000 0.204 476 E C 1.504 178.143 176.600 0.065 0.000 1.006 476 E CA 0.316 56.739 56.400 0.039 0.000 0.936 476 E CB 0.189 29.899 29.700 0.017 0.000 1.002 476 E HN 0.492 nan 8.360 nan 0.000 0.488 477 N N 0.577 119.316 118.700 0.066 0.000 2.362 477 N HA -0.077 4.660 4.740 -0.005 0.000 0.211 477 N C -0.602 174.952 175.510 0.073 0.000 1.170 477 N CA -0.213 52.866 53.050 0.047 0.000 0.828 477 N CB -0.464 38.036 38.487 0.022 0.000 1.034 477 N HN 0.138 nan 8.380 nan 0.000 0.475 478 W N 2.199 123.448 121.300 -0.085 0.000 2.335 478 W HA 0.354 5.011 4.660 -0.006 0.000 0.306 478 W C -0.609 175.830 176.519 -0.133 0.000 1.216 478 W CA -0.763 56.519 57.345 -0.105 0.000 1.237 478 W CB 0.693 30.086 29.460 -0.112 0.000 1.243 478 W HN -0.179 nan 8.180 nan 0.000 0.493 479 K N 8.043 127.996 120.400 -0.746 0.000 2.211 479 K HA 0.300 4.617 4.320 -0.005 0.000 0.275 479 K C -2.230 173.434 176.600 -1.560 0.000 1.024 479 K CA -1.716 54.026 56.287 -0.910 0.000 0.887 479 K CB 1.069 33.262 32.500 -0.510 0.000 1.084 479 K HN 0.196 nan 8.250 nan 0.000 0.463 480 P HA -0.061 nan 4.420 nan 0.000 0.263 480 P C -0.829 175.875 177.300 -0.993 0.000 1.195 480 P CA 0.123 62.175 63.100 -1.747 0.000 0.762 480 P CB 0.642 31.347 31.700 -1.659 0.000 0.799 481 S N 3.007 118.304 115.700 -0.672 0.000 2.599 481 S HA 0.582 5.048 4.470 -0.005 0.000 0.287 481 S C -2.278 172.324 174.600 0.003 0.000 1.105 481 S CA -1.845 56.193 58.200 -0.270 0.000 0.899 481 S CB 1.728 64.811 63.200 -0.195 0.000 1.100 481 S HN 0.042 nan 8.310 nan 0.000 0.482 482 P HA -0.069 nan 4.420 nan 0.000 0.220 482 P C 0.760 178.151 177.300 0.153 0.000 1.144 482 P CA 1.208 64.399 63.100 0.153 0.000 0.800 482 P CB -0.004 31.749 31.700 0.088 0.000 0.772 483 K N -1.059 119.409 120.400 0.113 0.000 2.288 483 K HA -0.026 4.291 4.320 -0.005 0.000 0.201 483 K C 0.274 176.977 176.600 0.172 0.000 1.048 483 K CA 0.579 56.935 56.287 0.114 0.000 0.956 483 K CB -0.275 32.271 32.500 0.077 0.000 0.746 483 K HN 0.266 nan 8.250 nan 0.000 0.461 484 D N 1.910 122.469 120.400 0.265 0.000 2.256 484 D HA 0.091 4.728 4.640 -0.005 0.000 0.250 484 D C -0.299 176.240 176.300 0.397 0.000 1.093 484 D CA 0.031 54.255 54.000 0.375 0.000 0.882 484 D CB 1.116 42.238 40.800 0.537 0.000 1.185 484 D HN -0.083 nan 8.370 nan 0.000 0.437 485 K N 0.764 121.316 120.400 0.254 0.000 2.298 485 K HA 0.234 4.551 4.320 -0.005 0.000 0.280 485 K C -0.213 176.456 176.600 0.115 0.000 1.032 485 K CA -0.566 55.810 56.287 0.148 0.000 0.958 485 K CB 1.108 33.663 32.500 0.092 0.000 0.978 485 K HN 0.150 nan 8.250 nan 0.000 0.472 486 V N 4.307 124.186 119.914 -0.059 0.000 2.614 486 V HA 0.105 4.222 4.120 -0.005 0.000 0.291 486 V C 0.660 176.617 176.094 -0.229 0.000 1.049 486 V CA -0.023 62.131 62.300 -0.244 0.000 1.038 486 V CB 0.612 32.208 31.823 -0.378 0.000 0.980 486 V HN 0.704 nan 8.190 nan 0.000 0.481 487 R N 2.415 122.692 120.500 -0.371 0.000 2.810 487 R HA 0.426 4.763 4.340 -0.005 0.000 0.245 487 R C 0.936 176.583 176.300 -1.087 0.000 1.168 487 R CA -1.004 54.668 56.100 -0.714 0.000 1.096 487 R CB 0.617 30.646 30.300 -0.453 0.000 1.259 487 R HN 0.534 nan 8.270 nan 0.000 0.518 488 L N 1.537 121.906 121.223 -1.423 0.000 2.012 488 L HA -0.206 4.131 4.340 -0.005 0.000 0.210 488 L C 2.309 178.867 176.870 -0.519 0.000 1.073 488 L CA 1.875 56.068 54.840 -1.078 0.000 0.748 488 L CB -0.574 40.947 42.059 -0.898 0.000 0.891 488 L HN 0.934 nan 8.230 nan 0.000 0.431 489 C N -1.640 117.441 119.300 -0.366 0.000 2.419 489 C HA -0.073 4.384 4.460 -0.005 0.000 0.281 489 C C 2.148 177.120 174.990 -0.030 0.000 1.336 489 C CA 0.460 59.399 59.018 -0.130 0.000 1.770 489 C CB -1.479 26.238 27.740 -0.039 0.000 1.929 489 C HN 0.581 nan 8.230 nan 0.000 0.509 490 D N 0.940 121.289 120.400 -0.084 0.000 2.183 490 D HA -0.038 4.599 4.640 -0.005 0.000 0.203 490 D C 2.000 178.294 176.300 -0.010 0.000 0.969 490 D CA 0.885 54.923 54.000 0.064 0.000 0.842 490 D CB -0.312 40.563 40.800 0.125 0.000 0.957 490 D HN 0.518 nan 8.370 nan 0.000 0.484 491 L N -0.046 121.076 121.223 -0.169 0.000 2.095 491 L HA 0.001 4.337 4.340 -0.005 0.000 0.204 491 L C 1.782 178.667 176.870 0.024 0.000 1.080 491 L CA 1.274 56.013 54.840 -0.169 0.000 0.759 491 L CB -0.108 41.791 42.059 -0.267 0.000 0.914 491 L HN -0.102 nan 8.230 nan 0.000 0.439 492 L N -1.524 119.660 121.223 -0.064 0.000 2.470 492 L HA 0.224 4.561 4.340 -0.005 0.000 0.219 492 L C 0.792 177.645 176.870 -0.029 0.000 1.071 492 L CA 0.804 55.543 54.840 -0.168 0.000 0.850 492 L CB 0.192 41.964 42.059 -0.479 0.000 1.040 492 L HN 0.059 nan 8.230 nan 0.000 0.475 493 L N -0.622 120.637 121.223 0.060 0.000 3.083 493 L HA 0.423 4.759 4.340 -0.005 0.000 0.286 493 L C 0.599 177.628 176.870 0.265 0.000 1.307 493 L CA -0.489 54.425 54.840 0.123 0.000 0.897 493 L CB 0.306 42.408 42.059 0.072 0.000 1.306 493 L HN 0.097 nan 8.230 nan 0.000 0.569 494 G N -1.103 107.872 108.800 0.292 0.000 2.525 494 G HA2 0.117 4.074 3.960 -0.005 0.000 0.287 494 G HA3 0.117 4.074 3.960 -0.005 0.000 0.287 494 G C 0.234 175.389 174.900 0.426 0.000 1.350 494 G CA -0.229 45.078 45.100 0.345 0.000 1.039 494 G HN 0.140 nan 8.290 nan 0.000 0.513 495 D N -0.788 119.824 120.400 0.353 0.000 2.317 495 D HA -0.027 4.610 4.640 -0.005 0.000 0.211 495 D C 0.245 176.737 176.300 0.319 0.000 0.966 495 D CA 0.599 54.776 54.000 0.295 0.000 0.876 495 D CB 0.260 41.130 40.800 0.116 0.000 0.927 495 D HN 0.256 nan 8.370 nan 0.000 0.519 496 D N -0.013 120.637 120.400 0.417 0.000 2.422 496 D HA -0.026 4.611 4.640 -0.005 0.000 0.227 496 D C 0.212 176.759 176.300 0.412 0.000 1.190 496 D CA -0.501 53.685 54.000 0.309 0.000 0.905 496 D CB 0.074 40.999 40.800 0.208 0.000 1.034 496 D HN -0.027 nan 8.370 nan 0.000 0.507 497 W N 2.265 123.554 121.300 -0.020 0.000 3.180 497 W HA 0.150 4.808 4.660 -0.005 0.000 0.254 497 W C 1.207 177.668 176.519 -0.097 0.000 1.318 497 W CA -0.263 57.037 57.345 -0.075 0.000 1.608 497 W CB -0.215 29.010 29.460 -0.392 0.000 1.124 497 W HN 0.523 nan 8.180 nan 0.000 0.694 498 E N -0.031 120.209 120.200 0.067 0.000 2.481 498 E HA 0.099 4.446 4.350 -0.005 0.000 0.198 498 E C 0.429 177.127 176.600 0.163 0.000 1.027 498 E CA -0.162 56.166 56.400 -0.119 0.000 0.900 498 E CB 0.236 29.862 29.700 -0.124 0.000 0.993 498 E HN 0.084 nan 8.360 nan 0.000 0.482 499 I N 2.383 123.020 120.570 0.110 0.000 2.683 499 I HA -0.090 4.077 4.170 -0.005 0.000 0.286 499 I C 0.234 176.271 176.117 -0.133 0.000 1.175 499 I CA 0.267 61.524 61.300 -0.073 0.000 1.429 499 I CB 0.351 38.175 38.000 -0.293 0.000 1.371 499 I HN -0.038 nan 8.210 nan 0.000 0.569 500 L N 7.626 128.770 121.223 -0.131 0.000 2.319 500 L HA 0.264 4.601 4.340 -0.005 0.000 0.280 500 L C -0.852 175.667 176.870 -0.586 0.000 1.099 500 L CA -0.281 54.413 54.840 -0.244 0.000 0.828 500 L CB 0.175 42.162 42.059 -0.119 0.000 1.150 500 L HN 0.424 nan 8.230 nan 0.000 0.442 501 Y N 2.810 122.847 120.300 -0.440 0.000 2.364 501 Y HA 0.410 4.955 4.550 -0.007 0.000 0.340 501 Y C -0.423 175.097 175.900 -0.632 0.000 0.975 501 Y CA -0.489 57.440 58.100 -0.284 0.000 1.089 501 Y CB 1.478 40.036 38.460 0.163 0.000 1.192 501 Y HN 0.291 nan 8.280 nan 0.000 0.454 502 F N 2.507 122.561 119.950 0.174 0.000 2.449 502 F HA 0.416 4.939 4.527 -0.007 0.000 0.344 502 F C -0.147 175.483 175.800 -0.285 0.000 1.180 502 F CA -0.761 57.227 58.000 -0.019 0.000 1.209 502 F CB 0.640 39.679 39.000 0.066 0.000 1.440 502 F HN 0.295 nan 8.300 nan 0.000 0.526 503 E N 3.130 123.300 120.200 -0.049 0.000 2.248 503 E HA 0.420 4.767 4.350 -0.005 0.000 0.267 503 E C -2.607 174.014 176.600 0.036 0.000 0.877 503 E CA -2.538 53.847 56.400 -0.024 0.000 0.759 503 E CB 2.520 32.169 29.700 -0.085 0.000 1.182 503 E HN 0.017 nan 8.360 nan 0.000 0.418 504 P HA 0.064 nan 4.420 nan 0.000 0.272 504 P C 0.878 177.762 177.300 -0.692 0.000 1.240 504 P CA -0.159 62.703 63.100 -0.396 0.000 0.791 504 P CB 0.875 32.148 31.700 -0.712 0.000 0.978 505 M N 1.579 120.526 119.600 -1.089 0.000 2.149 505 M HA -0.110 4.366 4.480 -0.005 0.000 0.261 505 M C 1.778 177.593 176.300 -0.809 0.000 1.064 505 M CA 1.918 56.163 55.300 -1.757 0.000 1.102 505 M CB -0.495 31.146 32.600 -1.598 0.000 1.369 505 M HN 0.463 nan 8.290 nan 0.000 0.408 506 W N 0.021 121.102 121.300 -0.365 0.000 2.538 506 W HA -0.119 4.540 4.660 -0.002 0.000 0.254 506 W C 1.151 177.590 176.519 -0.133 0.000 1.249 506 W CA 0.469 57.709 57.345 -0.175 0.000 1.253 506 W CB -0.992 28.505 29.460 0.061 0.000 1.130 506 W HN 0.159 nan 8.180 nan 0.000 0.618 507 K N 2.001 122.183 120.400 -0.364 0.000 2.362 507 K HA -0.123 4.194 4.320 -0.005 0.000 0.200 507 K C 2.156 178.695 176.600 -0.100 0.000 1.046 507 K CA 1.569 57.677 56.287 -0.298 0.000 0.952 507 K CB -0.525 31.683 32.500 -0.487 0.000 0.753 507 K HN 0.215 nan 8.250 nan 0.000 0.466 508 V N -1.700 118.169 119.914 -0.076 0.000 2.720 508 V HA -0.173 3.944 4.120 -0.005 0.000 0.256 508 V C 1.767 177.921 176.094 0.100 0.000 1.082 508 V CA 1.381 63.688 62.300 0.013 0.000 1.101 508 V CB -0.573 31.255 31.823 0.009 0.000 0.693 508 V HN 0.158 nan 8.190 nan 0.000 0.479 509 I N 0.997 121.631 120.570 0.107 0.000 2.162 509 I HA -0.032 4.134 4.170 -0.005 0.000 0.238 509 I C 0.263 176.545 176.117 0.276 0.000 1.076 509 I CA 1.606 63.003 61.300 0.161 0.000 1.353 509 I CB -1.514 36.426 38.000 -0.099 0.000 1.063 509 I HN 0.316 nan 8.210 nan 0.000 0.408 510 P HA -0.079 nan 4.420 nan 0.000 0.220 510 P C 1.467 178.904 177.300 0.227 0.000 1.148 510 P CA 1.397 64.697 63.100 0.333 0.000 0.803 510 P CB -0.092 31.764 31.700 0.260 0.000 0.782 511 S N -0.909 114.822 115.700 0.053 0.000 2.507 511 S HA -0.062 4.405 4.470 -0.005 0.000 0.235 511 S C 1.123 175.779 174.600 0.092 0.000 0.988 511 S CA 0.255 58.458 58.200 0.006 0.000 0.944 511 S CB -0.865 62.299 63.200 -0.059 0.000 0.762 511 S HN 0.221 nan 8.310 nan 0.000 0.526 512 N N 1.779 120.582 118.700 0.172 0.000 2.444 512 N HA 0.157 4.894 4.740 -0.005 0.000 0.271 512 N C 0.411 175.964 175.510 0.071 0.000 1.069 512 N CA -0.034 53.070 53.050 0.090 0.000 0.965 512 N CB 0.839 39.379 38.487 0.087 0.000 1.092 512 N HN 0.055 nan 8.380 nan 0.000 0.476 513 K N 2.294 122.700 120.400 0.010 0.000 2.442 513 K HA -0.033 4.284 4.320 -0.005 0.000 0.198 513 K C 1.488 178.046 176.600 -0.069 0.000 1.042 513 K CA 0.830 57.127 56.287 0.017 0.000 0.958 513 K CB 0.050 32.556 32.500 0.009 0.000 0.766 513 K HN 0.625 nan 8.250 nan 0.000 0.474 514 A N 1.166 123.849 122.820 -0.230 0.000 2.139 514 A HA -0.166 4.150 4.320 -0.005 0.000 0.221 514 A C 1.934 179.476 177.584 -0.069 0.000 1.159 514 A CA 1.093 52.951 52.037 -0.298 0.000 0.662 514 A CB -0.477 17.945 19.000 -0.964 0.000 0.796 514 A HN 0.344 nan 8.150 nan 0.000 0.463 515 I N -0.772 119.852 120.570 0.090 0.000 3.059 515 I HA -0.093 4.074 4.170 -0.005 0.000 0.270 515 I C 1.915 178.034 176.117 0.002 0.000 1.238 515 I CA 0.385 61.847 61.300 0.270 0.000 1.478 515 I CB 0.007 38.234 38.000 0.379 0.000 1.097 515 I HN 0.327 nan 8.210 nan 0.000 0.455 516 L N 1.204 122.397 121.223 -0.050 0.000 2.046 516 L HA -0.121 4.216 4.340 -0.005 0.000 0.208 516 L C -0.419 176.311 176.870 -0.234 0.000 1.077 516 L CA 1.407 56.177 54.840 -0.116 0.000 0.747 516 L CB -2.111 39.918 42.059 -0.050 0.000 0.896 516 L HN 0.215 nan 8.230 nan 0.000 0.432 517 P HA -0.158 nan 4.420 nan 0.000 0.217 517 P C 1.821 178.728 177.300 -0.654 0.000 1.150 517 P CA 1.466 64.194 63.100 -0.620 0.000 0.832 517 P CB 0.032 31.084 31.700 -1.080 0.000 0.787 518 M N -0.899 118.514 119.600 -0.312 0.000 2.086 518 M HA -0.120 4.357 4.480 -0.005 0.000 0.261 518 M C 2.220 178.426 176.300 -0.158 0.000 1.067 518 M CA 1.830 57.049 55.300 -0.136 0.000 1.116 518 M CB -1.021 31.598 32.600 0.031 0.000 1.348 518 M HN -0.056 nan 8.290 nan 0.000 0.407 519 I N -2.382 118.069 120.570 -0.199 0.000 2.361 519 I HA -0.257 3.910 4.170 -0.005 0.000 0.251 519 I C 2.461 178.525 176.117 -0.089 0.000 1.133 519 I CA 1.478 62.660 61.300 -0.196 0.000 1.413 519 I CB -0.812 36.924 38.000 -0.440 0.000 1.073 519 I HN 0.165 nan 8.210 nan 0.000 0.424 520 Y N 1.970 122.129 120.300 -0.236 0.000 2.263 520 Y HA -0.170 4.376 4.550 -0.005 0.000 0.292 520 Y C 2.450 178.310 175.900 -0.066 0.000 1.130 520 Y CA 1.702 59.701 58.100 -0.169 0.000 1.179 520 Y CB -0.759 37.571 38.460 -0.217 0.000 0.998 520 Y HN 0.267 nan 8.280 nan 0.000 0.532 521 H N -0.942 117.967 119.070 -0.269 0.000 2.357 521 H HA -0.135 4.418 4.556 -0.005 0.000 0.301 521 H C 1.671 176.812 175.328 -0.311 0.000 1.082 521 H CA 0.996 56.851 56.048 -0.320 0.000 1.342 521 H CB 0.061 29.733 29.762 -0.150 0.000 1.389 521 H HN 0.294 nan 8.280 nan 0.000 0.511 522 N N 0.003 118.608 118.700 -0.159 0.000 2.216 522 N HA -0.087 4.650 4.740 -0.005 0.000 0.183 522 N C 0.182 175.299 175.510 -0.656 0.000 1.017 522 N CA 1.110 53.943 53.050 -0.362 0.000 0.861 522 N CB 0.235 38.541 38.487 -0.302 0.000 0.986 522 N HN 0.438 nan 8.380 nan 0.000 0.428 523 H N -1.063 117.941 119.070 -0.109 0.000 2.511 523 H HA 0.207 4.760 4.556 -0.005 0.000 0.228 523 H C -1.735 173.552 175.328 -0.068 0.000 1.424 523 H CA -1.154 54.849 56.048 -0.076 0.000 1.321 523 H CB 1.468 31.197 29.762 -0.054 0.000 1.720 523 H HN 0.175 nan 8.280 nan 0.000 0.512 524 P HA -0.128 nan 4.420 nan 0.000 0.223 524 P C 1.449 178.771 177.300 0.036 0.000 1.151 524 P CA 0.891 63.943 63.100 -0.081 0.000 0.787 524 P CB 0.499 32.020 31.700 -0.298 0.000 0.788 525 E N -0.204 120.011 120.200 0.025 0.000 2.268 525 E HA -0.187 4.160 4.350 -0.005 0.000 0.195 525 E C 0.753 177.340 176.600 -0.022 0.000 0.995 525 E CA 0.643 57.048 56.400 0.009 0.000 0.836 525 E CB -1.427 28.280 29.700 0.011 0.000 0.763 525 E HN 0.340 nan 8.360 nan 0.000 0.491 526 H N 2.528 121.560 119.070 -0.063 0.000 2.929 526 H HA 0.067 4.620 4.556 -0.005 0.000 0.317 526 H C -1.659 173.523 175.328 -0.244 0.000 1.031 526 H CA -1.399 54.545 56.048 -0.173 0.000 1.466 526 H CB 1.493 31.138 29.762 -0.196 0.000 1.482 526 H HN -0.097 nan 8.280 nan 0.000 0.561 527 P HA -0.095 nan 4.420 nan 0.000 0.219 527 P C 0.761 177.863 177.300 -0.329 0.000 1.146 527 P CA 1.550 64.403 63.100 -0.412 0.000 0.808 527 P CB 0.235 31.608 31.700 -0.545 0.000 0.779 528 A N -1.434 121.221 122.820 -0.274 0.000 2.275 528 A HA 0.122 4.438 4.320 -0.005 0.000 0.212 528 A C 0.996 178.465 177.584 -0.193 0.000 1.201 528 A CA 0.006 51.891 52.037 -0.254 0.000 0.843 528 A CB -0.717 18.107 19.000 -0.292 0.000 0.873 528 A HN 0.116 nan 8.150 nan 0.000 0.492 529 I N 1.475 121.984 120.570 -0.103 0.000 2.325 529 I HA 0.176 4.343 4.170 -0.005 0.000 0.291 529 I C -0.445 175.580 176.117 -0.154 0.000 1.019 529 I CA -0.292 60.946 61.300 -0.104 0.000 1.302 529 I CB 1.219 39.212 38.000 -0.012 0.000 1.401 529 I HN 0.130 nan 8.210 nan 0.000 0.485 530 L N 7.287 128.366 121.223 -0.240 0.000 2.416 530 L HA 0.173 4.510 4.340 -0.005 0.000 0.272 530 L C 0.491 177.107 176.870 -0.423 0.000 1.161 530 L CA -0.406 54.251 54.840 -0.304 0.000 0.845 530 L CB 0.236 42.105 42.059 -0.316 0.000 1.119 530 L HN 0.506 nan 8.230 nan 0.000 0.464 531 K N 2.872 122.900 120.400 -0.620 0.000 2.489 531 K HA 0.439 4.756 4.320 -0.005 0.000 0.278 531 K C -0.334 175.853 176.600 -0.689 0.000 1.000 531 K CA -0.008 55.549 56.287 -1.216 0.000 1.012 531 K CB 0.504 32.483 32.500 -0.868 0.000 0.903 531 K HN 0.668 nan 8.250 nan 0.000 0.485 532 A N 3.034 125.447 122.820 -0.678 0.000 2.540 532 A HA 0.426 4.743 4.320 -0.005 0.000 0.297 532 A C -1.386 176.082 177.584 -0.193 0.000 1.056 532 A CA -0.956 50.909 52.037 -0.287 0.000 0.700 532 A CB 1.382 20.238 19.000 -0.240 0.000 1.280 532 A HN 0.562 nan 8.150 nan 0.000 0.398 533 E N 0.672 120.804 120.200 -0.114 0.000 2.408 533 E HA 0.363 4.710 4.350 -0.005 0.000 0.275 533 E C -0.658 175.914 176.600 -0.048 0.000 0.935 533 E CA -0.441 55.932 56.400 -0.044 0.000 0.775 533 E CB 1.113 30.866 29.700 0.089 0.000 1.277 533 E HN 0.600 nan 8.360 nan 0.000 0.455 534 Y N 0.481 120.877 120.300 0.159 0.000 2.395 534 Y HA 0.050 4.596 4.550 -0.006 0.000 0.293 534 Y C 0.938 176.987 175.900 0.248 0.000 1.123 534 Y CA 0.819 59.008 58.100 0.147 0.000 1.227 534 Y CB 0.535 39.056 38.460 0.101 0.000 1.012 534 Y HN 0.282 nan 8.280 nan 0.000 0.552 535 E N 0.061 120.459 120.200 0.330 0.000 2.227 535 E HA 0.298 4.644 4.350 -0.005 0.000 0.268 535 E C -1.420 175.094 176.600 -0.144 0.000 0.907 535 E CA -1.263 55.234 56.400 0.162 0.000 0.786 535 E CB 2.063 31.812 29.700 0.082 0.000 1.191 535 E HN -0.140 nan 8.360 nan 0.000 0.411 536 L N 2.868 123.687 121.223 -0.673 0.000 2.462 536 L HA 0.115 4.452 4.340 -0.005 0.000 0.272 536 L C -0.039 176.600 176.870 -0.384 0.000 1.166 536 L CA 0.705 55.030 54.840 -0.859 0.000 0.880 536 L CB 0.354 41.712 42.059 -1.168 0.000 1.142 536 L HN 0.572 nan 8.230 nan 0.000 0.473 537 T N -0.166 114.223 114.554 -0.275 0.000 2.940 537 T HA 0.370 4.717 4.350 -0.005 0.000 0.288 537 T C 0.667 175.298 174.700 -0.114 0.000 1.033 537 T CA -0.706 61.314 62.100 -0.133 0.000 1.033 537 T CB 1.146 69.983 68.868 -0.052 0.000 1.079 537 T HN 0.607 nan 8.240 nan 0.000 0.496 538 D N 0.468 120.835 120.400 -0.055 0.000 2.178 538 D HA -0.149 4.487 4.640 -0.005 0.000 0.201 538 D C 1.683 178.000 176.300 0.028 0.000 0.980 538 D CA 1.271 55.259 54.000 -0.020 0.000 0.842 538 D CB 0.044 40.841 40.800 -0.004 0.000 0.948 538 D HN 0.912 nan 8.370 nan 0.000 0.472 539 E N 1.135 121.361 120.200 0.044 0.000 2.130 539 E HA -0.187 4.160 4.350 -0.005 0.000 0.196 539 E C 2.251 178.932 176.600 0.135 0.000 0.998 539 E CA 0.711 57.177 56.400 0.111 0.000 0.806 539 E CB -0.149 29.596 29.700 0.075 0.000 0.738 539 E HN 0.249 nan 8.360 nan 0.000 0.459 540 L N 0.079 121.325 121.223 0.039 0.000 2.109 540 L HA -0.071 4.266 4.340 -0.005 0.000 0.207 540 L C 2.798 179.780 176.870 0.187 0.000 1.086 540 L CA 1.024 55.901 54.840 0.061 0.000 0.760 540 L CB -0.216 41.793 42.059 -0.084 0.000 0.910 540 L HN 0.101 nan 8.230 nan 0.000 0.437 541 R N 0.002 120.560 120.500 0.098 0.000 2.120 541 R HA -0.163 4.174 4.340 -0.005 0.000 0.234 541 R C 2.208 178.612 176.300 0.173 0.000 1.123 541 R CA 1.185 57.401 56.100 0.193 0.000 0.975 541 R CB -0.181 30.163 30.300 0.072 0.000 0.866 541 R HN 0.340 nan 8.270 nan 0.000 0.446 542 K N -0.563 119.916 120.400 0.132 0.000 2.062 542 K HA -0.053 4.264 4.320 -0.005 0.000 0.205 542 K C 1.924 178.560 176.600 0.060 0.000 1.051 542 K CA 0.902 57.237 56.287 0.080 0.000 0.941 542 K CB -0.037 32.499 32.500 0.059 0.000 0.719 542 K HN 0.326 nan 8.250 nan 0.000 0.440 543 H N -0.232 118.885 119.070 0.077 0.000 2.529 543 H HA 0.061 4.614 4.556 -0.005 0.000 0.277 543 H C 0.541 175.926 175.328 0.094 0.000 0.999 543 H CA 0.954 57.047 56.048 0.076 0.000 1.256 543 H CB 0.448 30.251 29.762 0.068 0.000 1.402 543 H HN 0.342 nan 8.280 nan 0.000 0.566 544 G N 0.594 109.537 108.800 0.238 0.000 2.895 544 G HA2 -0.147 3.810 3.960 -0.005 0.000 0.686 544 G HA3 -0.147 3.810 3.960 -0.005 0.000 0.686 544 G C -1.090 173.952 174.900 0.237 0.000 1.108 544 G CA -0.216 44.983 45.100 0.166 0.000 0.761 544 G HN 0.474 nan 8.290 nan 0.000 0.611 545 Y N -1.052 119.310 120.300 0.103 0.000 2.615 545 Y HA 0.909 5.456 4.550 -0.005 0.000 0.341 545 Y C -0.037 175.937 175.900 0.123 0.000 1.089 545 Y CA -1.267 56.905 58.100 0.119 0.000 1.049 545 Y CB 1.213 39.752 38.460 0.132 0.000 1.296 545 Y HN 1.745 nan 8.280 nan 0.000 0.470 546 A N 2.419 125.386 122.820 0.245 0.000 2.342 546 A HA 0.599 4.916 4.320 -0.005 0.000 0.323 546 A C -1.141 176.629 177.584 0.310 0.000 1.125 546 A CA -1.103 51.033 52.037 0.165 0.000 0.785 546 A CB 1.270 20.332 19.000 0.103 0.000 1.221 546 A HN 0.736 nan 8.150 nan 0.000 0.463 547 K N 2.493 123.042 120.400 0.248 0.000 2.253 547 K HA 0.330 4.647 4.320 -0.005 0.000 0.277 547 K C -0.936 175.640 176.600 -0.041 0.000 1.053 547 K CA -0.457 55.877 56.287 0.079 0.000 0.892 547 K CB 0.426 33.039 32.500 0.189 0.000 1.102 547 K HN 0.486 nan 8.250 nan 0.000 0.469 548 K N 5.444 125.773 120.400 -0.117 0.000 2.323 548 K HA 0.411 4.728 4.320 -0.005 0.000 0.259 548 K C -2.638 173.900 176.600 -0.103 0.000 0.947 548 K CA -2.400 53.843 56.287 -0.073 0.000 0.819 548 K CB 1.747 34.228 32.500 -0.033 0.000 1.109 548 K HN 0.497 nan 8.250 nan 0.000 0.429 549 P HA 0.336 nan 4.420 nan 0.000 0.277 549 P C -0.124 177.143 177.300 -0.054 0.000 1.240 549 P CA -0.504 62.558 63.100 -0.064 0.000 0.798 549 P CB 0.608 32.285 31.700 -0.039 0.000 0.979 550 I N -0.962 119.574 120.570 -0.057 0.000 2.603 550 I HA 0.487 4.654 4.170 -0.005 0.000 0.300 550 I C 0.184 176.274 176.117 -0.044 0.000 1.017 550 I CA -1.448 59.816 61.300 -0.060 0.000 1.098 550 I CB 1.750 39.694 38.000 -0.094 0.000 1.279 550 I HN -0.016 nan 8.210 nan 0.000 0.437 580 M N 0.349 119.920 119.600 -0.049 0.000 2.619 580 M HA 0.611 5.087 4.480 -0.005 0.000 0.297 580 M C -1.147 175.058 176.300 -0.158 0.000 1.229 580 M CA -0.557 54.637 55.300 -0.177 0.000 0.860 580 M CB 1.577 33.957 32.600 -0.367 0.000 1.741 580 M HN 0.820 nan 8.290 nan 0.000 0.462 581 I N -1.053 119.368 120.570 -0.248 0.000 2.693 581 I HA 0.677 4.844 4.170 -0.005 0.000 0.303 581 I C -1.768 174.101 176.117 -0.413 0.000 1.025 581 I CA -0.575 60.590 61.300 -0.224 0.000 1.086 581 I CB 1.858 39.770 38.000 -0.147 0.000 1.268 581 I HN 0.469 nan 8.210 nan 0.000 0.440 582 Y N 2.877 123.162 120.300 -0.026 0.000 2.328 582 Y HA 0.606 5.153 4.550 -0.005 0.000 0.336 582 Y C -0.080 175.811 175.900 -0.015 0.000 0.960 582 Y CA -0.414 57.690 58.100 0.007 0.000 1.134 582 Y CB 1.591 39.990 38.460 -0.101 0.000 1.166 582 Y HN 0.609 nan 8.280 nan 0.000 0.464 583 Q N 3.064 122.973 119.800 0.180 0.000 2.365 583 Q HA 0.302 4.639 4.340 -0.005 0.000 0.269 583 Q C -0.884 175.204 176.000 0.147 0.000 1.061 583 Q CA -1.204 54.652 55.803 0.088 0.000 0.816 583 Q CB 1.891 30.678 28.738 0.083 0.000 1.325 583 Q HN 0.809 nan 8.270 nan 0.000 0.446 584 Q N 2.601 122.428 119.800 0.045 0.000 2.386 584 Q HA 0.146 4.483 4.340 -0.005 0.000 0.282 584 Q C -0.984 175.122 176.000 0.176 0.000 1.050 584 Q CA 0.122 55.979 55.803 0.090 0.000 0.918 584 Q CB 0.516 29.231 28.738 -0.039 0.000 1.266 584 Q HN 0.518 nan 8.270 nan 0.000 0.423 585 L N 2.341 123.692 121.223 0.214 0.000 2.418 585 L HA 0.400 4.736 4.340 -0.005 0.000 0.265 585 L C -0.380 176.693 176.870 0.338 0.000 1.143 585 L CA -0.602 54.390 54.840 0.254 0.000 0.809 585 L CB 0.401 42.559 42.059 0.165 0.000 1.124 585 L HN 0.660 nan 8.230 nan 0.000 0.456 586 F N 2.464 122.543 119.950 0.215 0.000 2.460 586 F HA 0.349 4.873 4.527 -0.006 0.000 0.341 586 F C 0.596 176.507 175.800 0.185 0.000 1.130 586 F CA -0.743 57.370 58.000 0.189 0.000 0.962 586 F CB 0.765 39.893 39.000 0.213 0.000 1.171 586 F HN 0.456 nan 8.300 nan 0.000 0.436 591 Q N 2.215 122.010 119.800 -0.009 0.000 2.309 591 Q HA 0.223 4.560 4.340 -0.005 0.000 0.270 591 Q C -0.979 175.061 176.000 0.067 0.000 1.023 591 Q CA -0.807 55.011 55.803 0.024 0.000 0.758 591 Q CB 1.709 30.479 28.738 0.053 0.000 1.247 591 Q HN 0.537 nan 8.270 nan 0.000 0.455 592 D N 2.427 122.843 120.400 0.025 0.000 2.751 592 D HA -0.202 4.435 4.640 -0.005 0.000 0.233 592 D C -0.534 175.761 176.300 -0.008 0.000 1.149 592 D CA 1.355 55.387 54.000 0.053 0.000 0.682 592 D CB -0.720 40.161 40.800 0.135 0.000 1.068 592 D HN 0.866 nan 8.370 nan 0.000 0.429 593 D N -2.677 117.655 120.400 -0.113 0.000 3.076 593 D HA -0.263 4.374 4.640 -0.005 0.000 0.218 593 D C -0.259 175.811 176.300 -0.383 0.000 1.156 593 D CA 0.863 54.706 54.000 -0.261 0.000 0.921 593 D CB -1.609 39.041 40.800 -0.251 0.000 1.113 593 D HN 0.512 nan 8.370 nan 0.000 0.418 594 Y N 0.080 120.289 120.300 -0.153 0.000 2.353 594 Y HA 0.354 4.901 4.550 -0.005 0.000 0.340 594 Y C 0.471 176.311 175.900 -0.099 0.000 0.972 594 Y CA -0.747 57.315 58.100 -0.063 0.000 1.157 594 Y CB 0.628 39.108 38.460 0.035 0.000 1.157 594 Y HN -0.148 nan 8.280 nan 0.000 0.495 595 Y N 2.182 122.598 120.300 0.193 0.000 2.402 595 Y HA 0.495 5.042 4.550 -0.006 0.000 0.333 595 Y C 0.352 176.363 175.900 0.185 0.000 1.076 595 Y CA -0.614 57.579 58.100 0.154 0.000 1.299 595 Y CB 0.711 39.219 38.460 0.080 0.000 1.197 595 Y HN 0.605 nan 8.280 nan 0.000 0.517 596 A N 5.040 128.034 122.820 0.290 0.000 2.330 596 A HA 0.649 4.966 4.320 -0.005 0.000 0.313 596 A C -1.109 176.567 177.584 0.154 0.000 1.124 596 A CA -0.756 51.382 52.037 0.169 0.000 0.774 596 A CB 0.769 19.782 19.000 0.021 0.000 1.198 596 A HN 0.839 nan 8.150 nan 0.000 0.465 597 I N 3.064 123.706 120.570 0.120 0.000 2.359 597 I HA 0.481 4.648 4.170 -0.005 0.000 0.294 597 I C -0.807 175.388 176.117 0.130 0.000 0.987 597 I CA -0.991 60.393 61.300 0.141 0.000 1.225 597 I CB 0.888 38.944 38.000 0.094 0.000 1.366 597 I HN 0.576 nan 8.210 nan 0.000 0.466 598 I N 7.144 127.847 120.570 0.221 0.000 2.342 598 I HA 0.355 4.522 4.170 -0.005 0.000 0.291 598 I C 0.752 176.971 176.117 0.171 0.000 1.010 598 I CA -0.248 61.200 61.300 0.246 0.000 1.308 598 I CB 1.146 39.405 38.000 0.432 0.000 1.400 598 I HN 0.604 nan 8.210 nan 0.000 0.488 599 G N 3.973 112.826 108.800 0.089 0.000 2.319 599 G HA2 0.550 4.507 3.960 -0.005 0.000 0.308 599 G HA3 0.550 4.507 3.960 -0.005 0.000 0.308 599 G C -0.129 174.722 174.900 -0.082 0.000 1.117 599 G CA -0.486 44.545 45.100 -0.116 0.000 0.903 599 G HN 0.815 nan 8.290 nan 0.000 0.436 600 G N 1.348 110.030 108.800 -0.197 0.000 2.468 600 G HA2 0.462 4.419 3.960 -0.005 0.000 0.315 600 G HA3 0.462 4.419 3.960 -0.005 0.000 0.315 600 G C -0.789 173.924 174.900 -0.313 0.000 1.203 600 G CA -0.776 44.354 45.100 0.049 0.000 0.962 600 G HN 0.559 nan 8.290 nan 0.000 0.476 601 W N 3.026 124.045 121.300 -0.469 0.000 2.335 601 W HA 0.470 5.127 4.660 -0.006 0.000 0.306 601 W C 0.300 176.526 176.519 -0.487 0.000 1.216 601 W CA -0.930 56.194 57.345 -0.368 0.000 1.237 601 W CB 1.458 30.773 29.460 -0.241 0.000 1.243 601 W HN 0.043 nan 8.180 nan 0.000 0.493 602 M N 5.729 125.360 119.600 0.052 0.000 2.144 602 M HA 0.322 4.798 4.480 -0.005 0.000 0.356 602 M C -0.634 175.761 176.300 0.158 0.000 1.217 602 M CA -0.659 54.688 55.300 0.078 0.000 1.087 602 M CB 0.730 33.383 32.600 0.089 0.000 1.609 602 M HN 0.194 nan 8.290 nan 0.000 0.467 603 I N 2.900 123.514 120.570 0.075 0.000 2.420 603 I HA 0.444 4.610 4.170 -0.005 0.000 0.282 603 I C 0.977 177.075 176.117 -0.032 0.000 1.019 603 I CA -0.041 61.281 61.300 0.037 0.000 1.130 603 I CB 0.444 38.424 38.000 -0.033 0.000 1.262 603 I HN 0.918 nan 8.210 nan 0.000 0.454 604 G N 6.945 115.731 108.800 -0.022 0.000 2.574 604 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.286 604 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.286 604 G C 0.362 175.196 174.900 -0.110 0.000 1.212 604 G CA 0.710 45.648 45.100 -0.270 0.000 0.979 604 G HN 0.748 nan 8.290 nan 0.000 0.557 605 D N 0.982 121.168 120.400 -0.356 0.000 2.336 605 D HA 0.548 5.185 4.640 -0.005 0.000 0.228 605 D C 0.741 177.102 176.300 0.103 0.000 1.120 605 D CA 1.000 54.972 54.000 -0.047 0.000 0.839 605 D CB -0.144 40.655 40.800 -0.003 0.000 0.932 605 D HN 1.187 nan 8.370 nan 0.000 0.509 606 A N 0.281 123.143 122.820 0.071 0.000 2.303 606 A HA 0.493 4.810 4.320 -0.005 0.000 0.320 606 A C -0.886 176.773 177.584 0.125 0.000 1.192 606 A CA -0.877 51.242 52.037 0.138 0.000 0.821 606 A CB 0.342 19.418 19.000 0.126 0.000 1.188 606 A HN 0.220 nan 8.150 nan 0.000 0.492 607 F N 2.937 122.913 119.950 0.045 0.000 2.571 607 F HA 0.221 4.746 4.527 -0.003 0.000 0.384 607 F C 0.988 176.830 175.800 0.071 0.000 1.058 607 F CA 1.190 59.239 58.000 0.082 0.000 1.200 607 F CB 0.876 39.903 39.000 0.046 0.000 1.077 607 F HN 0.440 nan 8.300 nan 0.000 0.558 608 S N 3.195 118.761 115.700 -0.223 0.000 2.780 608 S HA 0.521 4.988 4.470 -0.005 0.000 0.248 608 S C 0.180 174.720 174.600 -0.099 0.000 1.036 608 S CA 0.046 58.184 58.200 -0.103 0.000 1.061 608 S CB 0.386 63.526 63.200 -0.101 0.000 1.037 608 S HN 1.144 nan 8.310 nan 0.000 0.584 609 G N 1.185 109.930 108.800 -0.091 0.000 2.361 609 G HA2 0.339 4.296 3.960 -0.005 0.000 0.305 609 G HA3 0.339 4.296 3.960 -0.005 0.000 0.305 609 G C -0.915 174.162 174.900 0.294 0.000 1.367 609 G CA -0.278 44.942 45.100 0.200 0.000 0.951 609 G HN 0.357 nan 8.290 nan 0.000 0.615 610 T N -2.079 112.733 114.554 0.429 0.000 2.907 610 T HA 0.942 5.289 4.350 -0.005 0.000 0.292 610 T C 0.234 175.159 174.700 0.375 0.000 1.043 610 T CA 0.153 62.517 62.100 0.440 0.000 1.003 610 T CB 2.165 71.351 68.868 0.531 0.000 1.084 610 T HN 2.200 nan 8.240 nan 0.000 0.483 611 G N 0.616 109.611 108.800 0.325 0.000 2.672 611 G HA2 0.710 4.667 3.960 -0.005 0.000 0.292 611 G HA3 0.710 4.667 3.960 -0.005 0.000 0.292 611 G C -1.644 173.365 174.900 0.181 0.000 1.375 611 G CA -0.984 44.276 45.100 0.267 0.000 0.890 611 G HN 0.899 nan 8.290 nan 0.000 0.476 612 I N 0.067 120.712 120.570 0.125 0.000 2.689 612 I HA 0.546 4.712 4.170 -0.005 0.000 0.299 612 I C -0.346 175.808 176.117 0.062 0.000 1.059 612 I CA -0.940 60.374 61.300 0.023 0.000 1.055 612 I CB 2.578 40.450 38.000 -0.213 0.000 1.243 612 I HN 0.229 nan 8.210 nan 0.000 0.425 613 R N 4.579 125.110 120.500 0.052 0.000 2.513 613 R HA 0.476 4.813 4.340 -0.005 0.000 0.301 613 R C -0.982 175.364 176.300 0.077 0.000 0.968 613 R CA -0.772 55.371 56.100 0.073 0.000 0.872 613 R CB 2.439 32.797 30.300 0.098 0.000 1.177 613 R HN 0.601 nan 8.270 nan 0.000 0.444 626 F N 0.861 120.796 119.950 -0.026 0.000 2.445 626 F HA 0.814 5.344 4.527 0.005 0.000 0.359 626 F C 0.056 175.823 175.800 -0.055 0.000 1.101 626 F CA -1.110 56.875 58.000 -0.025 0.000 1.177 626 F CB 0.806 39.777 39.000 -0.048 0.000 1.110 626 F HN 0.376 nan 8.300 nan 0.000 0.522 627 A N 3.226 126.074 122.820 0.045 0.000 2.355 627 A HA 0.838 5.154 4.320 -0.005 0.000 0.317 627 A C -0.311 177.354 177.584 0.135 0.000 1.094 627 A CA -0.643 51.406 52.037 0.021 0.000 0.764 627 A CB 0.773 19.864 19.000 0.153 0.000 1.230 627 A HN 1.340 nan 8.150 nan 0.000 0.448 628 A N 1.212 124.080 122.820 0.080 0.000 2.445 628 A HA 0.549 4.866 4.320 -0.005 0.000 0.242 628 A C -0.131 177.649 177.584 0.326 0.000 1.075 628 A CA -0.031 52.124 52.037 0.197 0.000 0.777 628 A CB 0.045 19.188 19.000 0.237 0.000 1.013 628 A HN 1.364 nan 8.150 nan 0.000 0.493 629 V N 3.976 124.063 119.914 0.289 0.000 2.444 629 V HA 0.486 4.603 4.120 -0.005 0.000 0.294 629 V C -0.362 175.885 176.094 0.255 0.000 1.022 629 V CA -0.900 61.576 62.300 0.294 0.000 0.850 629 V CB 1.299 33.269 31.823 0.245 0.000 0.992 629 V HN 0.905 nan 8.190 nan 0.000 0.426 630 R N 4.423 125.083 120.500 0.266 0.000 2.514 630 R HA 0.668 5.004 4.340 -0.005 0.000 0.301 630 R C -0.920 175.465 176.300 0.143 0.000 0.962 630 R CA -0.703 55.501 56.100 0.174 0.000 0.882 630 R CB 2.306 32.696 30.300 0.150 0.000 1.143 630 R HN 0.646 nan 8.270 nan 0.000 0.452 631 I N 2.134 122.757 120.570 0.088 0.000 2.330 631 I HA 0.239 4.406 4.170 -0.005 0.000 0.289 631 I C 0.431 176.566 176.117 0.029 0.000 1.001 631 I CA -0.925 60.412 61.300 0.062 0.000 1.193 631 I CB 1.380 39.407 38.000 0.044 0.000 1.345 631 I HN 0.185 nan 8.210 nan 0.000 0.461 632 K N 5.107 125.533 120.400 0.043 0.000 2.368 632 K HA 0.187 4.504 4.320 -0.005 0.000 0.282 632 K C -0.071 176.542 176.600 0.023 0.000 1.035 632 K CA -0.184 56.131 56.287 0.046 0.000 0.973 632 K CB 0.613 33.176 32.500 0.105 0.000 0.957 632 K HN 0.685 nan 8.250 nan 0.000 0.474 633 T N 1.692 116.237 114.554 -0.014 0.000 2.869 633 T HA 0.195 4.542 4.350 -0.005 0.000 0.295 633 T C -0.378 174.310 174.700 -0.020 0.000 0.987 633 T CA -1.018 61.050 62.100 -0.053 0.000 1.109 633 T CB 0.714 69.522 68.868 -0.099 0.000 0.932 633 T HN 0.416 nan 8.240 nan 0.000 0.518 634 D N 2.399 122.782 120.400 -0.028 0.000 2.382 634 D HA 0.111 4.748 4.640 -0.005 0.000 0.259 634 D C 0.221 176.518 176.300 -0.004 0.000 1.224 634 D CA 0.169 54.181 54.000 0.018 0.000 0.894 634 D CB 0.681 41.512 40.800 0.052 0.000 1.127 634 D HN 0.535 nan 8.370 nan 0.000 0.487 635 K N 3.101 123.503 120.400 0.003 0.000 2.339 635 K HA 0.223 4.539 4.320 -0.005 0.000 0.286 635 K C -0.174 176.422 176.600 -0.007 0.000 1.050 635 K CA -0.537 55.741 56.287 -0.016 0.000 0.956 635 K CB 0.563 33.050 32.500 -0.021 0.000 0.990 635 K HN 0.365 nan 8.250 nan 0.000 0.475 636 L N 7.475 128.690 121.223 -0.014 0.000 2.331 636 L HA 0.182 4.518 4.340 -0.005 0.000 0.278 636 L C -1.093 175.740 176.870 -0.061 0.000 1.106 636 L CA -1.598 53.241 54.840 -0.003 0.000 0.824 636 L CB 1.147 43.218 42.059 0.021 0.000 1.142 636 L HN 0.711 nan 8.230 nan 0.000 0.443 637 P HA -0.122 nan 4.420 nan 0.000 0.219 637 P C 0.216 177.227 177.300 -0.481 0.000 1.150 637 P CA 1.320 64.218 63.100 -0.337 0.000 0.814 637 P CB 0.333 31.763 31.700 -0.450 0.000 0.787 638 H N -0.066 119.017 119.070 0.021 0.000 2.379 638 H HA 0.310 4.863 4.556 -0.005 0.000 0.229 638 H C -2.093 173.245 175.328 0.015 0.000 1.423 638 H CA -1.886 54.172 56.048 0.016 0.000 1.375 638 H CB 0.273 30.048 29.762 0.022 0.000 1.592 638 H HN 0.268 nan 8.280 nan 0.000 0.507 639 P HA 0.024 nan 4.420 nan 0.000 0.271 639 P C 1.339 178.659 177.300 0.032 0.000 1.216 639 P CA -0.267 62.853 63.100 0.035 0.000 0.776 639 P CB 2.096 33.782 31.700 -0.023 0.000 0.881 640 V N 1.032 120.966 119.914 0.032 0.000 2.626 640 V HA -0.055 4.062 4.120 -0.005 0.000 0.252 640 V C 1.436 177.523 176.094 -0.012 0.000 1.067 640 V CA 2.067 64.386 62.300 0.033 0.000 1.081 640 V CB -0.502 31.365 31.823 0.073 0.000 0.686 640 V HN 0.800 nan 8.190 nan 0.000 0.468 641 T N -2.675 111.835 114.554 -0.072 0.000 2.821 641 T HA 0.405 4.752 4.350 -0.005 0.000 0.306 641 T C 0.090 174.683 174.700 -0.177 0.000 1.313 641 T CA -0.544 61.481 62.100 -0.124 0.000 1.012 641 T CB 1.838 70.614 68.868 -0.154 0.000 1.298 641 T HN -0.086 nan 8.240 nan 0.000 0.502 642 L N 1.876 123.008 121.223 -0.153 0.000 2.179 642 L HA 0.210 4.547 4.340 -0.005 0.000 0.208 642 L C 2.356 179.106 176.870 -0.200 0.000 1.096 642 L CA 1.131 55.887 54.840 -0.140 0.000 0.779 642 L CB -0.143 41.861 42.059 -0.091 0.000 0.922 642 L HN 0.661 nan 8.230 nan 0.000 0.443 643 K N -0.560 119.684 120.400 -0.261 0.000 2.360 643 K HA -0.217 4.100 4.320 -0.005 0.000 0.201 643 K C 1.226 177.538 176.600 -0.479 0.000 1.046 643 K CA 1.301 57.403 56.287 -0.308 0.000 0.945 643 K CB -0.055 32.332 32.500 -0.188 0.000 0.750 643 K HN 0.243 nan 8.250 nan 0.000 0.464 644 D N 0.420 120.456 120.400 -0.608 0.000 2.323 644 D HA 0.033 4.670 4.640 -0.005 0.000 0.209 644 D C 0.144 176.299 176.300 -0.243 0.000 0.973 644 D CA 0.084 53.832 54.000 -0.420 0.000 0.874 644 D CB 0.267 40.897 40.800 -0.283 0.000 0.930 644 D HN 0.020 nan 8.370 nan 0.000 0.521 645 I N 1.287 121.730 120.570 -0.212 0.000 2.683 645 I HA -0.074 4.093 4.170 -0.005 0.000 0.286 645 I C 0.402 176.411 176.117 -0.180 0.000 1.175 645 I CA 0.394 61.603 61.300 -0.152 0.000 1.429 645 I CB 0.479 38.406 38.000 -0.122 0.000 1.371 645 I HN 0.096 nan 8.210 nan 0.000 0.569 646 D N 2.333 122.641 120.400 -0.153 0.000 2.911 646 D HA -0.134 4.503 4.640 -0.005 0.000 0.199 646 D C 0.111 176.283 176.300 -0.213 0.000 1.041 646 D CA 1.030 54.931 54.000 -0.165 0.000 1.013 646 D CB -0.521 40.189 40.800 -0.150 0.000 1.093 646 D HN 0.413 nan 8.370 nan 0.000 0.431 647 K N -0.101 120.138 120.400 -0.268 0.000 2.090 647 K HA 0.589 4.906 4.320 -0.005 0.000 0.250 647 K C 0.697 177.233 176.600 -0.107 0.000 1.004 647 K CA -0.105 55.986 56.287 -0.326 0.000 0.919 647 K CB 0.859 32.858 32.500 -0.835 0.000 1.045 647 K HN 0.139 nan 8.250 nan 0.000 0.471 648 M N 0.666 120.309 119.600 0.072 0.000 2.327 648 M HA 0.238 4.715 4.480 -0.005 0.000 0.298 648 M C 0.608 177.010 176.300 0.170 0.000 1.065 648 M CA -0.600 54.723 55.300 0.038 0.000 0.916 648 M CB 2.166 34.691 32.600 -0.125 0.000 1.630 648 M HN 0.734 nan 8.290 nan 0.000 0.442 649 A N 1.649 124.550 122.820 0.135 0.000 2.076 649 A HA -0.126 4.191 4.320 -0.005 0.000 0.220 649 A C 1.480 178.964 177.584 -0.166 0.000 1.160 649 A CA 1.737 53.858 52.037 0.139 0.000 0.653 649 A CB -0.412 18.791 19.000 0.338 0.000 0.801 649 A HN 0.921 nan 8.150 nan 0.000 0.455 650 E N 0.516 120.466 120.200 -0.416 0.000 2.265 650 E HA -0.134 4.213 4.350 -0.005 0.000 0.196 650 E C 1.015 177.521 176.600 -0.156 0.000 0.996 650 E CA 1.132 57.138 56.400 -0.656 0.000 0.832 650 E CB -0.125 29.424 29.700 -0.251 0.000 0.756 650 E HN 0.563 nan 8.360 nan 0.000 0.491 651 D N 0.411 120.815 120.400 0.006 0.000 2.317 651 D HA -0.071 4.565 4.640 -0.005 0.000 0.211 651 D C 0.848 177.124 176.300 -0.040 0.000 0.966 651 D CA 0.342 54.369 54.000 0.044 0.000 0.876 651 D CB -0.039 40.843 40.800 0.136 0.000 0.927 651 D HN 0.351 nan 8.370 nan 0.000 0.519 652 E N 0.000 120.203 120.200 0.005 0.000 2.725 652 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 652 E CA 0.000 56.457 56.400 0.095 0.000 0.976 652 E CB 0.000 29.797 29.700 0.161 0.000 0.812 652 E HN 0.000 nan 8.360 nan 0.000 0.440