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 2qub_1_I DATA FIRST_RESID -1 DATA SEQUENCE SHMGIFSYKD LDENASKALF SDALAISTYA YHNIDNGFDE GYHQTGFGLG DATA SEQUENCE LPLTLITALI GSTQSQGGLP GLPWNPDSEQ AAQEAVNNAG WSVISATQLG DATA SEQUENCE YAGKTDARGT YYGETAGYTT AQAEVLGKYD SEGNLTAIGI SFRGTSGPRE DATA SEQUENCE SLIGDTIGDV INDLLAGFGP KGYADGYTLK AFGNLLGDVA KFAQAHGLSG DATA SEQUENCE EDVVVSGHSL GGLAVNSMAA QSDANWGGFY AQSNYVAFAS PTQYEAGGKV DATA SEQUENCE INIGYENDPV FRALDGTSLT LPSLGVHDAP HTSATNNIVN FNDHYASDAW DATA SEQUENCE NLLPFSILNI PTWLSHLPFF YQDGLMRVLN SEFYSLTDKD STIIVSNLSN DATA SEQUENCE VTRGNTWVED LNRNAETHSG PTFIIGSDGN DLIKGGKGND YLEGRDGDDI DATA SEQUENCE FRDAGGYNLI AGGKGHNIFD TQQALKNTEV AYDGNTLYLR DAKGGITLAD DATA SEQUENCE DISTLRSKET SWLIFNKEVD HQVTAAGLKS DSGLKAYAAA TGGDGDDVLQ DATA SEQUENCE ARSHDAWLFG NAGNDTLIGH AGGNLTFVGG SGDDILKGVG NGNTFLFSGD DATA SEQUENCE FGRDQLYGFN ASDKLVFIGT EGASGNIRDY ATQQNDDLVL AFGHSQVTLI DATA SEQUENCE GVSLDHISTD QVVLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.503 174.600 -0.162 0.000 1.055 -1 S CA 0.000 58.083 58.200 -0.195 0.000 1.107 -1 S CB 0.000 63.135 63.200 -0.109 0.000 0.593 0 H N 4.955 124.016 119.070 -0.014 0.000 2.848 0 H HA 0.276 4.832 4.556 0.000 0.000 0.341 0 H C 0.732 176.030 175.328 -0.049 0.000 1.060 0 H CA 0.061 56.083 56.048 -0.043 0.000 1.444 0 H CB 0.723 30.456 29.762 -0.049 0.000 1.446 0 H HN 0.563 nan 8.280 nan 0.000 0.583 1 M N 1.215 120.846 119.600 0.052 0.000 2.306 1 M HA 0.182 4.662 4.480 0.000 0.000 0.292 1 M C 0.741 177.021 176.300 -0.034 0.000 1.018 1 M CA 0.168 55.483 55.300 0.025 0.000 1.007 1 M CB 0.320 32.937 32.600 0.029 0.000 1.510 1 M HN 0.853 nan 8.290 nan 0.000 0.537 2 G N 1.482 110.148 108.800 -0.224 0.000 2.712 2 G HA2 -0.159 3.801 3.960 0.000 0.000 0.686 2 G HA3 -0.159 3.801 3.960 0.000 0.000 0.686 2 G C 0.264 174.857 174.900 -0.512 0.000 1.181 2 G CA -0.309 44.408 45.100 -0.638 0.000 0.762 2 G HN 0.377 nan 8.290 nan 0.000 0.641 3 I N 0.339 120.405 120.570 -0.841 0.000 2.454 3 I HA 0.042 4.212 4.170 0.000 0.000 0.254 3 I C 1.526 177.451 176.117 -0.321 0.000 1.156 3 I CA 1.178 62.108 61.300 -0.617 0.000 1.433 3 I CB -0.115 37.375 38.000 -0.849 0.000 1.082 3 I HN 0.407 nan 8.210 nan 0.000 0.432 4 F N 0.521 120.463 119.950 -0.013 0.000 2.660 4 F HA 0.295 4.823 4.527 0.000 0.000 0.297 4 F C 1.257 177.140 175.800 0.139 0.000 1.132 4 F CA -0.594 57.423 58.000 0.028 0.000 1.372 4 F CB -1.221 37.654 39.000 -0.208 0.000 1.003 4 F HN -0.135 nan 8.300 nan 0.000 0.524 5 S N 0.664 116.503 115.700 0.231 0.000 2.552 5 S HA 0.073 4.543 4.470 0.000 0.000 0.289 5 S C -0.905 173.861 174.600 0.276 0.000 1.304 5 S CA 0.091 58.420 58.200 0.214 0.000 1.063 5 S CB 0.150 63.414 63.200 0.106 0.000 0.848 5 S HN 0.319 nan 8.310 nan 0.000 0.499 6 Y N 5.005 125.377 120.300 0.119 0.000 2.373 6 Y HA 0.426 4.976 4.550 0.000 0.000 0.336 6 Y C 0.416 176.363 175.900 0.078 0.000 0.979 6 Y CA -0.536 57.627 58.100 0.105 0.000 1.080 6 Y CB 0.718 39.249 38.460 0.119 0.000 1.190 6 Y HN 1.031 nan 8.280 nan 0.000 0.446 7 K N 1.317 121.456 120.400 -0.435 0.000 1.721 7 K HA -0.290 4.030 4.320 0.000 0.000 0.121 7 K C -0.037 176.490 176.600 -0.122 0.000 1.152 7 K CA 2.161 58.235 56.287 -0.355 0.000 0.360 7 K CB -0.884 31.321 32.500 -0.491 0.000 0.626 7 K HN 0.876 nan 8.250 nan 0.000 0.878 8 D N 1.351 121.707 120.400 -0.072 0.000 2.462 8 D HA 0.173 4.813 4.640 0.000 0.000 0.221 8 D C 0.285 176.598 176.300 0.022 0.000 1.173 8 D CA -0.041 53.948 54.000 -0.020 0.000 0.831 8 D CB -0.238 40.548 40.800 -0.023 0.000 1.001 8 D HN 0.254 nan 8.370 nan 0.000 0.499 9 L N 1.426 122.685 121.223 0.060 0.000 2.467 9 L HA 0.135 4.475 4.340 0.000 0.000 0.270 9 L C 0.727 177.649 176.870 0.086 0.000 1.205 9 L CA -0.412 54.485 54.840 0.096 0.000 0.828 9 L CB 0.344 42.501 42.059 0.164 0.000 1.101 9 L HN 0.065 nan 8.230 nan 0.000 0.479 10 D N -0.301 120.146 120.400 0.079 0.000 2.377 10 D HA 0.006 4.646 4.640 0.000 0.000 0.245 10 D C 0.742 177.103 176.300 0.102 0.000 1.196 10 D CA -0.573 53.472 54.000 0.076 0.000 0.962 10 D CB 0.679 41.516 40.800 0.062 0.000 1.127 10 D HN 0.606 nan 8.370 nan 0.000 0.471 11 E N -0.125 120.140 120.200 0.107 0.000 2.058 11 E HA -0.306 4.044 4.350 0.000 0.000 0.194 11 E C 1.361 178.041 176.600 0.134 0.000 0.997 11 E CA 1.330 57.816 56.400 0.143 0.000 0.801 11 E CB -0.025 29.766 29.700 0.152 0.000 0.746 11 E HN 0.406 nan 8.360 nan 0.000 0.450 12 N N 0.345 119.104 118.700 0.099 0.000 2.104 12 N HA -0.190 4.550 4.740 0.000 0.000 0.190 12 N C 1.685 177.243 175.510 0.080 0.000 1.024 12 N CA 1.438 54.532 53.050 0.074 0.000 0.853 12 N CB -0.501 38.019 38.487 0.056 0.000 1.008 12 N HN 0.284 nan 8.380 nan 0.000 0.424 13 A N 0.411 123.285 122.820 0.089 0.000 1.902 13 A HA -0.059 4.261 4.320 0.000 0.000 0.217 13 A C 2.552 180.213 177.584 0.128 0.000 1.181 13 A CA 1.583 53.677 52.037 0.096 0.000 0.623 13 A CB -0.659 18.397 19.000 0.093 0.000 0.818 13 A HN 0.245 nan 8.150 nan 0.000 0.443 14 S N -0.373 115.423 115.700 0.160 0.000 2.368 14 S HA -0.134 4.336 4.470 0.000 0.000 0.225 14 S C 1.974 176.705 174.600 0.219 0.000 1.030 14 S CA 1.571 59.899 58.200 0.213 0.000 0.999 14 S CB -0.213 63.135 63.200 0.248 0.000 0.844 14 S HN 0.625 nan 8.310 nan 0.000 0.459 15 K N 1.292 121.790 120.400 0.164 0.000 2.057 15 K HA -0.031 4.289 4.320 0.000 0.000 0.207 15 K C 2.376 179.071 176.600 0.157 0.000 1.049 15 K CA 1.246 57.599 56.287 0.110 0.000 0.931 15 K CB -0.312 32.164 32.500 -0.041 0.000 0.714 15 K HN 0.328 nan 8.250 nan 0.000 0.440 16 A N 1.540 124.431 122.820 0.118 0.000 1.902 16 A HA -0.148 4.172 4.320 0.000 0.000 0.217 16 A C 2.129 179.786 177.584 0.123 0.000 1.181 16 A CA 1.137 53.238 52.037 0.106 0.000 0.623 16 A CB -0.509 18.535 19.000 0.074 0.000 0.818 16 A HN 0.256 nan 8.150 nan 0.000 0.443 17 L N -1.402 119.893 121.223 0.121 0.000 2.017 17 L HA -0.101 4.239 4.340 0.000 0.000 0.208 17 L C 2.194 179.103 176.870 0.066 0.000 1.073 17 L CA 2.405 57.290 54.840 0.074 0.000 0.745 17 L CB -0.802 41.274 42.059 0.029 0.000 0.894 17 L HN 0.416 nan 8.230 nan 0.000 0.432 18 F N -0.444 119.504 119.950 -0.004 0.000 2.095 18 F HA -0.238 4.289 4.527 0.000 0.000 0.298 18 F C 2.767 178.569 175.800 0.002 0.000 1.104 18 F CA 1.900 59.888 58.000 -0.020 0.000 1.232 18 F CB -0.665 38.328 39.000 -0.011 0.000 0.987 18 F HN 0.222 nan 8.300 nan 0.000 0.475 19 S N -0.069 115.710 115.700 0.132 0.000 2.368 19 S HA -0.211 4.260 4.470 0.000 0.000 0.225 19 S C 1.841 176.410 174.600 -0.051 0.000 1.030 19 S CA 1.761 59.979 58.200 0.030 0.000 0.999 19 S CB -0.624 62.645 63.200 0.115 0.000 0.844 19 S HN 0.486 nan 8.310 nan 0.000 0.459 20 D N 1.330 121.749 120.400 0.032 0.000 2.097 20 D HA -0.042 4.598 4.640 0.000 0.000 0.195 20 D C 2.254 178.441 176.300 -0.189 0.000 0.989 20 D CA 1.390 55.438 54.000 0.080 0.000 0.827 20 D CB -0.700 40.255 40.800 0.258 0.000 0.966 20 D HN 0.481 nan 8.370 nan 0.000 0.456 21 A N 0.822 123.516 122.820 -0.211 0.000 1.877 21 A HA -0.162 4.158 4.320 0.000 0.000 0.216 21 A C 2.169 179.631 177.584 -0.203 0.000 1.186 21 A CA 1.128 53.032 52.037 -0.221 0.000 0.620 21 A CB -0.764 18.138 19.000 -0.164 0.000 0.822 21 A HN 0.239 nan 8.150 nan 0.000 0.443 22 L N -0.288 120.714 121.223 -0.368 0.000 2.083 22 L HA -0.030 4.310 4.340 0.000 0.000 0.209 22 L C 2.687 179.329 176.870 -0.380 0.000 1.083 22 L CA 2.032 56.517 54.840 -0.591 0.000 0.752 22 L CB -0.972 40.596 42.059 -0.818 0.000 0.899 22 L HN 0.368 nan 8.230 nan 0.000 0.433 23 A N 0.352 123.013 122.820 -0.265 0.000 1.865 23 A HA -0.229 4.091 4.320 0.000 0.000 0.217 23 A C 2.253 179.719 177.584 -0.196 0.000 1.191 23 A CA 2.339 54.272 52.037 -0.172 0.000 0.623 23 A CB -1.064 17.892 19.000 -0.074 0.000 0.826 23 A HN 0.666 nan 8.150 nan 0.000 0.444 24 I N -3.337 117.045 120.570 -0.313 0.000 2.439 24 I HA -0.061 4.109 4.170 0.000 0.000 0.251 24 I C 2.301 178.294 176.117 -0.207 0.000 1.139 24 I CA 1.773 62.880 61.300 -0.322 0.000 1.438 24 I CB -0.464 37.177 38.000 -0.599 0.000 1.085 24 I HN 0.245 nan 8.210 nan 0.000 0.427 25 S N 1.297 116.872 115.700 -0.208 0.000 2.356 25 S HA -0.179 4.292 4.470 0.000 0.000 0.223 25 S C 2.014 176.535 174.600 -0.133 0.000 1.032 25 S CA 2.430 60.541 58.200 -0.148 0.000 1.005 25 S CB -0.685 62.456 63.200 -0.098 0.000 0.867 25 S HN 0.640 nan 8.310 nan 0.000 0.449 26 T N 0.554 115.017 114.554 -0.152 0.000 2.746 26 T HA -0.103 4.247 4.350 0.000 0.000 0.267 26 T C 1.487 176.166 174.700 -0.035 0.000 1.039 26 T CA 1.562 63.615 62.100 -0.078 0.000 1.142 26 T CB -0.639 68.160 68.868 -0.115 0.000 0.866 26 T HN 0.611 nan 8.240 nan 0.000 0.444 27 Y N 2.335 122.516 120.300 -0.198 0.000 2.207 27 Y HA -0.102 4.448 4.550 0.000 0.000 0.287 27 Y C 2.441 178.108 175.900 -0.388 0.000 1.156 27 Y CA 0.678 58.613 58.100 -0.275 0.000 1.182 27 Y CB -0.770 37.528 38.460 -0.271 0.000 0.979 27 Y HN 0.193 nan 8.280 nan 0.000 0.521 28 A N -0.980 121.599 122.820 -0.402 0.000 2.076 28 A HA -0.218 4.102 4.320 0.000 0.000 0.220 28 A C 1.671 179.047 177.584 -0.345 0.000 1.160 28 A CA 1.663 53.434 52.037 -0.444 0.000 0.653 28 A CB -1.228 17.566 19.000 -0.344 0.000 0.801 28 A HN 0.638 nan 8.150 nan 0.000 0.455 29 Y N -1.360 118.807 120.300 -0.221 0.000 2.511 29 Y HA 0.051 4.602 4.550 0.000 0.000 0.279 29 Y C 0.686 176.566 175.900 -0.033 0.000 1.157 29 Y CA 0.394 58.438 58.100 -0.092 0.000 1.300 29 Y CB -0.174 38.218 38.460 -0.112 0.000 1.052 29 Y HN 0.550 nan 8.280 nan 0.000 0.529 30 H N 0.342 119.338 119.070 -0.124 0.000 2.655 30 H HA -0.242 4.314 4.556 0.000 0.000 0.313 30 H C 0.254 175.568 175.328 -0.023 0.000 1.141 30 H CA 0.726 56.693 56.048 -0.135 0.000 1.138 30 H CB -1.474 28.189 29.762 -0.164 0.000 1.446 30 H HN 0.424 nan 8.280 nan 0.000 0.415 31 N N -0.989 117.749 118.700 0.063 0.000 2.741 31 N HA -0.208 4.532 4.740 0.000 0.000 0.250 31 N C 1.223 176.764 175.510 0.052 0.000 1.115 31 N CA 0.921 53.999 53.050 0.045 0.000 0.724 31 N CB -1.120 37.392 38.487 0.040 0.000 1.090 31 N HN 0.547 nan 8.380 nan 0.000 0.558 32 I N 1.471 122.088 120.570 0.078 0.000 2.423 32 I HA -0.214 3.956 4.170 0.000 0.000 0.254 32 I C 1.517 177.670 176.117 0.059 0.000 1.151 32 I CA 1.925 63.270 61.300 0.076 0.000 1.421 32 I CB 0.036 38.106 38.000 0.117 0.000 1.079 32 I HN 0.227 nan 8.210 nan 0.000 0.431 33 D N -1.372 119.042 120.400 0.025 0.000 2.358 33 D HA -0.078 4.562 4.640 0.000 0.000 0.224 33 D C 1.376 177.700 176.300 0.040 0.000 1.123 33 D CA -0.017 54.028 54.000 0.075 0.000 0.833 33 D CB -1.407 39.421 40.800 0.048 0.000 0.946 33 D HN 0.484 nan 8.370 nan 0.000 0.505 34 N N 0.921 119.627 118.700 0.010 0.000 2.084 34 N HA -0.149 4.591 4.740 0.000 0.000 0.190 34 N C 1.891 177.378 175.510 -0.037 0.000 1.030 34 N CA 1.523 54.553 53.050 -0.034 0.000 0.849 34 N CB -0.159 38.323 38.487 -0.009 0.000 1.012 34 N HN 0.278 nan 8.380 nan 0.000 0.423 35 G N -0.048 108.760 108.800 0.015 0.000 2.408 35 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 35 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 35 G C 1.350 176.265 174.900 0.025 0.000 1.150 35 G CA 0.117 45.226 45.100 0.015 0.000 0.776 35 G HN 0.382 nan 8.290 nan 0.000 0.542 36 F N 1.076 120.986 119.950 -0.067 0.000 2.134 36 F HA -0.092 4.435 4.527 0.000 0.000 0.299 36 F C 2.500 178.138 175.800 -0.270 0.000 1.097 36 F CA 1.300 59.272 58.000 -0.047 0.000 1.264 36 F CB 0.161 39.200 39.000 0.065 0.000 1.001 36 F HN 0.144 nan 8.300 nan 0.000 0.479 37 D N 0.564 120.715 120.400 -0.415 0.000 2.103 37 D HA -0.274 4.367 4.640 0.000 0.000 0.190 37 D C 2.083 178.279 176.300 -0.174 0.000 0.997 37 D CA 1.796 55.218 54.000 -0.964 0.000 0.833 37 D CB -0.425 39.835 40.800 -0.901 0.000 0.961 37 D HN 0.472 nan 8.370 nan 0.000 0.447 38 E N -0.530 119.620 120.200 -0.083 0.000 2.058 38 E HA -0.150 4.200 4.350 0.000 0.000 0.194 38 E C 2.128 178.765 176.600 0.061 0.000 0.997 38 E CA 1.344 57.751 56.400 0.012 0.000 0.801 38 E CB -0.508 29.189 29.700 -0.005 0.000 0.746 38 E HN 0.370 nan 8.360 nan 0.000 0.450 39 G N 0.172 108.997 108.800 0.041 0.000 2.459 39 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 39 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 39 G C 1.421 176.388 174.900 0.113 0.000 1.183 39 G CA 1.075 46.199 45.100 0.040 0.000 0.776 39 G HN 0.444 nan 8.290 nan 0.000 0.552 40 Y N 1.318 121.671 120.300 0.090 0.000 2.128 40 Y HA -0.238 4.313 4.550 0.000 0.000 0.284 40 Y C 2.766 178.692 175.900 0.044 0.000 1.154 40 Y CA 2.408 60.596 58.100 0.146 0.000 1.149 40 Y CB -0.592 38.002 38.460 0.223 0.000 0.976 40 Y HN 0.425 nan 8.280 nan 0.000 0.505 41 H N -0.815 118.236 119.070 -0.031 0.000 2.423 41 H HA -0.112 4.445 4.556 0.000 0.000 0.297 41 H C 2.337 177.600 175.328 -0.108 0.000 1.075 41 H CA 1.697 57.670 56.048 -0.125 0.000 1.342 41 H CB -0.071 29.697 29.762 0.009 0.000 1.395 41 H HN 0.483 nan 8.280 nan 0.000 0.530 42 Q N 0.260 120.089 119.800 0.048 0.000 2.062 42 Q HA -0.092 4.248 4.340 0.000 0.000 0.196 42 Q C 1.356 177.357 176.000 0.001 0.000 0.967 42 Q CA 1.878 57.697 55.803 0.025 0.000 0.832 42 Q CB 0.394 29.150 28.738 0.030 0.000 0.899 42 Q HN 0.552 nan 8.270 nan 0.000 0.442 43 T N -3.950 110.603 114.554 -0.001 0.000 3.004 43 T HA 0.484 4.834 4.350 0.000 0.000 0.266 43 T C 0.805 175.529 174.700 0.040 0.000 0.986 43 T CA 0.266 62.377 62.100 0.019 0.000 0.902 43 T CB 0.977 69.863 68.868 0.031 0.000 1.118 43 T HN 0.561 nan 8.240 nan 0.000 0.522 44 G N 1.725 110.520 108.800 -0.008 0.000 2.553 44 G HA2 -0.141 3.819 3.960 0.000 0.000 0.242 44 G HA3 -0.141 3.819 3.960 0.000 0.000 0.242 44 G C -0.286 174.848 174.900 0.390 0.000 1.277 44 G CA 0.028 45.154 45.100 0.043 0.000 0.910 44 G HN 0.456 nan 8.290 nan 0.000 0.576 45 F N 2.062 122.170 119.950 0.264 0.000 2.859 45 F HA 0.535 5.062 4.527 0.000 0.000 0.324 45 F C 1.307 177.423 175.800 0.527 0.000 1.158 45 F CA 1.000 59.231 58.000 0.385 0.000 1.147 45 F CB 0.391 39.629 39.000 0.397 0.000 1.137 45 F HN 0.844 nan 8.300 nan 0.000 0.516 46 G N 0.132 109.162 108.800 0.384 0.000 3.434 46 G HA2 0.164 4.125 3.960 0.000 0.000 0.197 46 G HA3 0.164 4.125 3.960 0.000 0.000 0.197 46 G C 1.070 176.045 174.900 0.125 0.000 1.559 46 G CA -0.176 45.088 45.100 0.274 0.000 0.852 46 G HN 0.069 nan 8.290 nan 0.000 0.682 47 L N 0.988 122.253 121.223 0.070 0.000 2.129 47 L HA -0.033 4.307 4.340 0.000 0.000 0.212 47 L C 2.683 179.579 176.870 0.042 0.000 1.087 47 L CA 1.201 56.062 54.840 0.034 0.000 0.757 47 L CB -0.270 41.802 42.059 0.022 0.000 0.896 47 L HN 0.497 nan 8.230 nan 0.000 0.434 48 G N -1.083 107.757 108.800 0.066 0.000 3.088 48 G HA2 -0.058 3.902 3.960 0.000 0.000 0.212 48 G HA3 -0.058 3.902 3.960 0.000 0.000 0.212 48 G C 1.363 176.301 174.900 0.063 0.000 1.173 48 G CA -0.212 44.922 45.100 0.057 0.000 0.779 48 G HN 0.175 nan 8.290 nan 0.000 0.540 49 L N 1.678 122.940 121.223 0.066 0.000 2.043 49 L HA 0.016 4.356 4.340 0.000 0.000 0.212 49 L C -0.049 176.825 176.870 0.007 0.000 1.075 49 L CA 2.078 56.937 54.840 0.032 0.000 0.752 49 L CB -0.835 41.202 42.059 -0.038 0.000 0.891 49 L HN 0.050 nan 8.230 nan 0.000 0.432 50 P HA -0.161 nan 4.420 nan 0.000 0.216 50 P C 2.095 179.387 177.300 -0.012 0.000 1.150 50 P CA 1.542 64.639 63.100 -0.005 0.000 0.837 50 P CB -0.064 31.636 31.700 -0.000 0.000 0.786 51 L N -1.527 119.695 121.223 -0.002 0.000 2.056 51 L HA -0.125 4.215 4.340 0.000 0.000 0.207 51 L C 2.348 179.204 176.870 -0.022 0.000 1.078 51 L CA 1.663 56.499 54.840 -0.007 0.000 0.749 51 L CB -1.721 40.341 42.059 0.005 0.000 0.901 51 L HN 0.010 nan 8.230 nan 0.000 0.433 52 T N 0.595 115.141 114.554 -0.012 0.000 2.720 52 T HA -0.161 4.189 4.350 0.000 0.000 0.268 52 T C 1.987 176.566 174.700 -0.201 0.000 1.037 52 T CA 1.317 63.388 62.100 -0.048 0.000 1.144 52 T CB -0.238 68.677 68.868 0.077 0.000 0.864 52 T HN 0.197 nan 8.240 nan 0.000 0.444 53 L N 0.086 121.210 121.223 -0.165 0.000 2.093 53 L HA -0.003 4.337 4.340 0.000 0.000 0.208 53 L C 2.429 179.218 176.870 -0.135 0.000 1.085 53 L CA 1.044 55.762 54.840 -0.203 0.000 0.755 53 L CB -0.591 41.411 42.059 -0.094 0.000 0.904 53 L HN 0.271 nan 8.230 nan 0.000 0.435 54 I N -0.353 120.172 120.570 -0.075 0.000 2.179 54 I HA -0.280 3.890 4.170 0.000 0.000 0.242 54 I C 2.496 178.591 176.117 -0.037 0.000 1.088 54 I CA 1.618 62.895 61.300 -0.038 0.000 1.357 54 I CB -0.524 37.466 38.000 -0.016 0.000 1.051 54 I HN 0.239 nan 8.210 nan 0.000 0.409 55 T N 0.748 115.269 114.554 -0.054 0.000 2.788 55 T HA -0.134 4.217 4.350 0.000 0.000 0.268 55 T C 2.053 176.718 174.700 -0.059 0.000 1.044 55 T CA 1.291 63.369 62.100 -0.037 0.000 1.139 55 T CB -0.327 68.522 68.868 -0.031 0.000 0.867 55 T HN 0.478 nan 8.240 nan 0.000 0.454 56 A N 1.081 123.805 122.820 -0.160 0.000 1.940 56 A HA -0.006 4.314 4.320 0.000 0.000 0.219 56 A C 2.262 179.832 177.584 -0.024 0.000 1.176 56 A CA 1.231 53.178 52.037 -0.149 0.000 0.631 56 A CB -0.717 18.001 19.000 -0.470 0.000 0.814 56 A HN 0.485 nan 8.150 nan 0.000 0.446 57 L N -1.027 120.180 121.223 -0.027 0.000 2.127 57 L HA 0.054 4.394 4.340 0.000 0.000 0.203 57 L C 2.135 179.022 176.870 0.028 0.000 1.080 57 L CA 1.453 56.300 54.840 0.012 0.000 0.768 57 L CB -0.170 41.895 42.059 0.010 0.000 0.924 57 L HN 0.661 nan 8.230 nan 0.000 0.444 58 I N -4.521 116.072 120.570 0.037 0.000 4.240 58 I HA 0.481 4.651 4.170 0.000 0.000 0.331 58 I C 1.086 177.258 176.117 0.091 0.000 1.381 58 I CA 0.051 61.394 61.300 0.072 0.000 1.136 58 I CB 0.102 38.173 38.000 0.118 0.000 1.137 58 I HN 0.166 nan 8.210 nan 0.000 0.411 59 G N 2.700 111.536 108.800 0.060 0.000 2.582 59 G HA2 -0.265 3.696 3.960 0.000 0.000 0.288 59 G HA3 -0.265 3.696 3.960 0.000 0.000 0.288 59 G C -0.028 174.937 174.900 0.108 0.000 1.247 59 G CA 0.885 46.024 45.100 0.066 0.000 0.972 59 G HN 1.164 nan 8.290 nan 0.000 0.557 60 S N -4.216 111.564 115.700 0.133 0.000 2.930 60 S HA 0.652 5.123 4.470 0.000 0.000 0.306 60 S C 1.149 175.874 174.600 0.209 0.000 1.238 60 S CA 0.948 59.242 58.200 0.156 0.000 1.000 60 S CB 0.749 63.995 63.200 0.077 0.000 1.342 60 S HN 2.263 nan 8.310 nan 0.000 0.575 61 T N -0.991 113.657 114.554 0.156 0.000 3.085 61 T HA 0.168 4.518 4.350 0.000 0.000 0.263 61 T C 1.055 175.809 174.700 0.091 0.000 1.127 61 T CA 0.850 63.041 62.100 0.151 0.000 1.103 61 T CB -0.463 68.466 68.868 0.102 0.000 0.921 61 T HN 0.586 nan 8.240 nan 0.000 0.510 62 Q N 0.883 120.722 119.800 0.066 0.000 2.246 62 Q HA 0.287 4.627 4.340 0.000 0.000 0.222 62 Q C 0.366 176.382 176.000 0.026 0.000 0.851 62 Q CA -0.077 55.748 55.803 0.037 0.000 0.945 62 Q CB 0.865 29.616 28.738 0.022 0.000 1.122 62 Q HN 0.648 nan 8.270 nan 0.000 0.508 63 S N -0.670 115.051 115.700 0.035 0.000 2.596 63 S HA 0.393 4.863 4.470 0.000 0.000 0.270 63 S C -1.376 173.239 174.600 0.025 0.000 1.155 63 S CA -0.915 57.297 58.200 0.019 0.000 0.827 63 S CB 2.269 65.472 63.200 0.005 0.000 1.130 63 S HN 0.093 nan 8.310 nan 0.000 0.467 64 Q N 0.667 120.474 119.800 0.012 0.000 2.322 64 Q HA 0.591 4.931 4.340 0.000 0.000 0.265 64 Q C 0.347 176.356 176.000 0.015 0.000 0.985 64 Q CA -0.625 55.180 55.803 0.004 0.000 0.849 64 Q CB 1.344 30.077 28.738 -0.008 0.000 1.274 64 Q HN 0.988 nan 8.270 nan 0.000 0.449 65 G N 1.399 110.210 108.800 0.019 0.000 2.531 65 G HA2 0.284 4.244 3.960 0.000 0.000 0.253 65 G HA3 0.284 4.244 3.960 0.000 0.000 0.253 65 G C 0.697 175.617 174.900 0.032 0.000 1.439 65 G CA -0.037 45.082 45.100 0.031 0.000 1.056 65 G HN 0.784 nan 8.290 nan 0.000 0.555 66 G N -1.129 107.697 108.800 0.043 0.000 2.422 66 G HA2 0.019 3.979 3.960 0.000 0.000 0.218 66 G HA3 0.019 3.979 3.960 0.000 0.000 0.218 66 G C 0.613 175.527 174.900 0.023 0.000 1.140 66 G CA 0.277 45.404 45.100 0.044 0.000 0.775 66 G HN 0.265 nan 8.290 nan 0.000 0.545 67 L N 2.670 123.899 121.223 0.010 0.000 2.410 67 L HA 0.326 4.666 4.340 0.000 0.000 0.273 67 L C -1.528 175.318 176.870 -0.039 0.000 1.144 67 L CA -2.003 52.831 54.840 -0.009 0.000 0.863 67 L CB 1.149 43.204 42.059 -0.007 0.000 1.140 67 L HN 0.045 nan 8.230 nan 0.000 0.463 68 P HA 0.327 nan 4.420 nan 0.000 0.280 68 P C 0.385 177.622 177.300 -0.105 0.000 1.272 68 P CA -0.253 62.808 63.100 -0.066 0.000 0.819 68 P CB 1.233 32.906 31.700 -0.045 0.000 1.122 69 G N -0.358 108.364 108.800 -0.130 0.000 2.143 69 G HA2 -0.203 3.757 3.960 0.000 0.000 0.249 69 G HA3 -0.203 3.757 3.960 0.000 0.000 0.249 69 G C -0.146 174.589 174.900 -0.274 0.000 0.981 69 G CA -0.070 44.936 45.100 -0.158 0.000 0.665 69 G HN 0.456 nan 8.290 nan 0.000 0.528 70 L N 1.091 122.071 121.223 -0.404 0.000 2.261 70 L HA 0.298 4.639 4.340 0.000 0.000 0.289 70 L C -0.494 175.884 176.870 -0.821 0.000 1.059 70 L CA -1.892 52.441 54.840 -0.844 0.000 0.816 70 L CB 1.161 42.599 42.059 -1.036 0.000 1.191 70 L HN -0.063 nan 8.230 nan 0.000 0.431 71 P HA -0.140 nan 4.420 nan 0.000 0.226 71 P C 0.998 178.212 177.300 -0.144 0.000 1.153 71 P CA 1.032 63.962 63.100 -0.283 0.000 0.777 71 P CB 0.010 31.652 31.700 -0.097 0.000 0.794 72 W N -0.071 121.231 121.300 0.003 0.000 3.139 72 W HA 0.230 4.890 4.660 0.000 0.000 0.260 72 W C 0.194 176.714 176.519 0.002 0.000 1.312 72 W CA -0.619 56.727 57.345 0.002 0.000 1.606 72 W CB -1.981 27.480 29.460 0.001 0.000 1.118 72 W HN -0.210 nan 8.180 nan 0.000 0.675 73 N N 3.478 122.061 118.700 -0.194 0.000 2.525 73 N HA 0.143 4.883 4.740 0.000 0.000 0.271 73 N C -2.076 173.415 175.510 -0.031 0.000 1.194 73 N CA -1.517 51.494 53.050 -0.066 0.000 0.964 73 N CB 0.594 38.991 38.487 -0.150 0.000 1.126 73 N HN -0.220 nan 8.380 nan 0.000 0.452 74 P HA -0.017 nan 4.420 nan 0.000 0.272 74 P C -0.937 176.357 177.300 -0.011 0.000 1.230 74 P CA -0.084 63.019 63.100 0.004 0.000 0.788 74 P CB 0.606 32.315 31.700 0.016 0.000 0.949 75 D N 0.895 121.293 120.400 -0.004 0.000 2.470 75 D HA 0.014 4.654 4.640 0.000 0.000 0.226 75 D C 1.297 177.606 176.300 0.015 0.000 1.196 75 D CA 0.035 54.034 54.000 -0.002 0.000 0.979 75 D CB -0.086 40.715 40.800 0.002 0.000 1.059 75 D HN 0.218 nan 8.370 nan 0.000 0.515 76 S N 2.448 118.157 115.700 0.014 0.000 2.453 76 S HA -0.121 4.349 4.470 0.000 0.000 0.231 76 S C 1.403 176.035 174.600 0.053 0.000 1.005 76 S CA 0.547 58.764 58.200 0.028 0.000 0.949 76 S CB -0.106 63.107 63.200 0.022 0.000 0.774 76 S HN 0.509 nan 8.310 nan 0.000 0.510 77 E N 0.740 120.977 120.200 0.061 0.000 2.107 77 E HA -0.113 4.237 4.350 0.000 0.000 0.191 77 E C 2.299 178.972 176.600 0.122 0.000 0.982 77 E CA 0.911 57.377 56.400 0.109 0.000 0.809 77 E CB -0.199 29.556 29.700 0.091 0.000 0.756 77 E HN 0.481 nan 8.360 nan 0.000 0.459 78 Q N 0.720 120.567 119.800 0.080 0.000 2.124 78 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 78 Q C 2.112 178.153 176.000 0.068 0.000 0.977 78 Q CA 1.417 57.264 55.803 0.072 0.000 0.850 78 Q CB -0.062 28.702 28.738 0.044 0.000 0.901 78 Q HN 0.242 nan 8.270 nan 0.000 0.429 79 A N 0.559 123.413 122.820 0.057 0.000 1.933 79 A HA -0.070 4.250 4.320 0.000 0.000 0.218 79 A C 2.288 179.910 177.584 0.063 0.000 1.175 79 A CA 1.764 53.829 52.037 0.046 0.000 0.628 79 A CB -0.694 18.326 19.000 0.032 0.000 0.814 79 A HN 0.457 nan 8.150 nan 0.000 0.444 80 A N -0.750 122.125 122.820 0.092 0.000 1.902 80 A HA -0.219 4.101 4.320 0.000 0.000 0.217 80 A C 2.207 179.916 177.584 0.208 0.000 1.181 80 A CA 1.785 53.903 52.037 0.136 0.000 0.623 80 A CB -0.573 18.491 19.000 0.106 0.000 0.818 80 A HN 0.664 nan 8.150 nan 0.000 0.443 81 Q N -0.361 119.567 119.800 0.213 0.000 2.084 81 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 81 Q C 1.907 177.913 176.000 0.010 0.000 0.978 81 Q CA 1.716 57.595 55.803 0.127 0.000 0.844 81 Q CB -0.167 28.657 28.738 0.144 0.000 0.898 81 Q HN 0.775 nan 8.270 nan 0.000 0.426 82 E N 0.029 120.249 120.200 0.033 0.000 2.085 82 E HA -0.213 4.138 4.350 0.000 0.000 0.194 82 E C 1.927 178.527 176.600 -0.001 0.000 0.994 82 E CA 0.958 57.364 56.400 0.010 0.000 0.801 82 E CB -0.134 29.576 29.700 0.017 0.000 0.743 82 E HN 0.483 nan 8.360 nan 0.000 0.453 83 A N 0.886 123.712 122.820 0.010 0.000 1.877 83 A HA -0.147 4.173 4.320 0.000 0.000 0.216 83 A C 2.431 180.007 177.584 -0.013 0.000 1.186 83 A CA 1.282 53.322 52.037 0.006 0.000 0.620 83 A CB -0.761 18.250 19.000 0.020 0.000 0.822 83 A HN 0.203 nan 8.150 nan 0.000 0.443 84 V N 0.657 120.534 119.914 -0.062 0.000 2.453 84 V HA -0.245 3.875 4.120 0.000 0.000 0.247 84 V C 2.060 178.125 176.094 -0.049 0.000 1.048 84 V CA 2.375 64.604 62.300 -0.117 0.000 1.049 84 V CB -0.881 30.672 31.823 -0.451 0.000 0.672 84 V HN 0.690 nan 8.190 nan 0.000 0.457 85 N N 0.382 119.035 118.700 -0.079 0.000 2.120 85 N HA -0.172 4.568 4.740 0.000 0.000 0.188 85 N C 1.461 176.956 175.510 -0.027 0.000 1.024 85 N CA 1.467 54.491 53.050 -0.042 0.000 0.852 85 N CB -0.181 38.280 38.487 -0.042 0.000 1.003 85 N HN 0.449 nan 8.380 nan 0.000 0.424 86 N N 0.840 119.528 118.700 -0.019 0.000 2.381 86 N HA -0.028 4.712 4.740 0.000 0.000 0.182 86 N C 1.110 176.613 175.510 -0.012 0.000 1.025 86 N CA 0.439 53.480 53.050 -0.016 0.000 0.888 86 N CB -0.138 38.344 38.487 -0.008 0.000 0.965 86 N HN 0.210 nan 8.380 nan 0.000 0.438 87 A N -0.429 122.401 122.820 0.017 0.000 2.238 87 A HA 0.423 4.743 4.320 0.000 0.000 0.208 87 A C 1.481 179.055 177.584 -0.017 0.000 1.177 87 A CA 0.832 52.902 52.037 0.055 0.000 0.804 87 A CB -0.238 18.846 19.000 0.140 0.000 0.823 87 A HN 0.305 nan 8.150 nan 0.000 0.482 88 G N -3.013 105.720 108.800 -0.113 0.000 2.179 88 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 88 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 88 G C -0.275 174.341 174.900 -0.474 0.000 0.990 88 G CA -0.141 44.763 45.100 -0.328 0.000 0.646 88 G HN 0.416 nan 8.290 nan 0.000 0.517 89 W N 1.695 122.944 121.300 -0.085 0.000 2.529 89 W HA 0.678 5.338 4.660 0.000 0.000 0.321 89 W C 0.470 176.918 176.519 -0.117 0.000 1.047 89 W CA -0.179 57.102 57.345 -0.107 0.000 1.216 89 W CB 1.953 31.310 29.460 -0.171 0.000 1.357 89 W HN 0.534 nan 8.180 nan 0.000 0.489 90 S N 0.704 116.516 115.700 0.187 0.000 2.536 90 S HA 0.647 5.117 4.470 0.000 0.000 0.287 90 S C -0.838 173.831 174.600 0.115 0.000 1.101 90 S CA -1.010 57.248 58.200 0.097 0.000 0.950 90 S CB 1.241 64.494 63.200 0.087 0.000 1.056 90 S HN 0.225 nan 8.310 nan 0.000 0.481 91 V N 2.847 122.794 119.914 0.055 0.000 2.694 91 V HA 0.093 4.213 4.120 0.000 0.000 0.306 91 V C 0.156 176.305 176.094 0.091 0.000 1.054 91 V CA 0.303 62.653 62.300 0.082 0.000 1.161 91 V CB -0.180 31.705 31.823 0.103 0.000 0.916 91 V HN 0.770 nan 8.190 nan 0.000 0.490 92 I N 4.753 125.370 120.570 0.078 0.000 2.359 92 I HA 0.301 4.471 4.170 0.000 0.000 0.294 92 I C 0.667 176.816 176.117 0.053 0.000 0.987 92 I CA -0.014 61.300 61.300 0.023 0.000 1.225 92 I CB 1.718 39.648 38.000 -0.117 0.000 1.366 92 I HN 0.772 nan 8.210 nan 0.000 0.466 93 S N 4.758 120.475 115.700 0.028 0.000 2.617 93 S HA 0.396 4.867 4.470 0.000 0.000 0.269 93 S C 1.192 175.846 174.600 0.090 0.000 1.292 93 S CA -0.144 58.084 58.200 0.047 0.000 1.010 93 S CB 1.732 64.950 63.200 0.029 0.000 0.944 93 S HN 0.736 nan 8.310 nan 0.000 0.536 94 A N 2.253 125.148 122.820 0.125 0.000 1.940 94 A HA -0.033 4.287 4.320 0.000 0.000 0.219 94 A C 2.233 179.910 177.584 0.156 0.000 1.176 94 A CA 2.204 54.383 52.037 0.236 0.000 0.631 94 A CB -1.897 17.247 19.000 0.240 0.000 0.814 94 A HN 0.911 nan 8.150 nan 0.000 0.446 95 T N -0.057 114.553 114.554 0.093 0.000 2.708 95 T HA -0.192 4.158 4.350 0.000 0.000 0.266 95 T C 2.055 176.802 174.700 0.078 0.000 1.037 95 T CA 1.728 63.875 62.100 0.078 0.000 1.146 95 T CB -0.290 68.614 68.868 0.058 0.000 0.865 95 T HN 0.631 nan 8.240 nan 0.000 0.435 96 Q N 0.281 120.111 119.800 0.050 0.000 2.096 96 Q HA -0.027 4.313 4.340 0.000 0.000 0.204 96 Q C 2.258 178.253 176.000 -0.009 0.000 0.982 96 Q CA 1.171 57.003 55.803 0.048 0.000 0.850 96 Q CB -0.325 28.392 28.738 -0.035 0.000 0.901 96 Q HN 0.477 nan 8.270 nan 0.000 0.422 97 L N -1.044 120.113 121.223 -0.110 0.000 2.395 97 L HA 0.069 4.410 4.340 0.000 0.000 0.218 97 L C 1.162 178.089 176.870 0.094 0.000 1.130 97 L CA 0.441 55.215 54.840 -0.111 0.000 0.826 97 L CB -0.263 41.703 42.059 -0.156 0.000 0.941 97 L HN 0.439 nan 8.230 nan 0.000 0.451 98 G N -0.157 108.719 108.800 0.126 0.000 2.221 98 G HA2 -0.352 3.608 3.960 0.000 0.000 0.265 98 G HA3 -0.352 3.608 3.960 0.000 0.000 0.265 98 G C -0.085 174.920 174.900 0.176 0.000 1.041 98 G CA 0.000 45.181 45.100 0.135 0.000 0.807 98 G HN 0.329 nan 8.290 nan 0.000 0.502 99 Y N 0.200 120.540 120.300 0.066 0.000 2.316 99 Y HA 0.532 5.082 4.550 0.000 0.000 0.331 99 Y C 0.980 176.934 175.900 0.090 0.000 1.083 99 Y CA -0.473 57.682 58.100 0.091 0.000 1.206 99 Y CB 1.407 39.956 38.460 0.148 0.000 1.195 99 Y HN 0.342 nan 8.280 nan 0.000 0.497 100 A N 4.476 127.036 122.820 -0.434 0.000 2.345 100 A HA 0.388 4.708 4.320 0.000 0.000 0.225 100 A C 1.031 178.311 177.584 -0.506 0.000 1.243 100 A CA 0.431 52.261 52.037 -0.344 0.000 0.875 100 A CB -0.817 18.067 19.000 -0.193 0.000 0.929 100 A HN 0.897 nan 8.150 nan 0.000 0.502 101 G N -0.263 107.856 108.800 -1.134 0.000 2.543 101 G HA2 0.405 4.365 3.960 0.000 0.000 0.267 101 G HA3 0.405 4.365 3.960 0.000 0.000 0.267 101 G C -0.162 174.707 174.900 -0.051 0.000 1.406 101 G CA -0.648 44.089 45.100 -0.606 0.000 1.048 101 G HN 0.336 nan 8.290 nan 0.000 0.548 102 K N -0.088 120.421 120.400 0.181 0.000 2.227 102 K HA 0.485 4.805 4.320 0.000 0.000 0.280 102 K C -0.430 176.296 176.600 0.211 0.000 1.041 102 K CA -0.325 56.036 56.287 0.122 0.000 0.905 102 K CB 0.678 33.197 32.500 0.031 0.000 1.068 102 K HN 0.594 nan 8.250 nan 0.000 0.470 103 T N 0.373 114.948 114.554 0.036 0.000 2.916 103 T HA 0.368 4.718 4.350 0.000 0.000 0.292 103 T C -0.568 174.085 174.700 -0.078 0.000 1.055 103 T CA -1.026 61.052 62.100 -0.036 0.000 1.009 103 T CB 1.501 70.237 68.868 -0.219 0.000 1.118 103 T HN 0.665 nan 8.240 nan 0.000 0.497 104 D N 0.486 120.893 120.400 0.011 0.000 2.549 104 D HA 0.569 5.209 4.640 0.000 0.000 0.270 104 D C 1.531 177.813 176.300 -0.029 0.000 1.181 104 D CA -0.621 53.366 54.000 -0.023 0.000 1.070 104 D CB 0.326 41.175 40.800 0.081 0.000 1.154 104 D HN 0.641 nan 8.370 nan 0.000 0.602 105 A N -0.661 122.141 122.820 -0.029 0.000 2.070 105 A HA -0.119 4.202 4.320 0.000 0.000 0.220 105 A C 1.964 179.541 177.584 -0.012 0.000 1.159 105 A CA 1.029 53.051 52.037 -0.025 0.000 0.656 105 A CB -0.614 18.372 19.000 -0.024 0.000 0.800 105 A HN 0.494 nan 8.150 nan 0.000 0.453 106 R N -1.682 118.811 120.500 -0.011 0.000 2.317 106 R HA 0.249 4.590 4.340 0.000 0.000 0.208 106 R C 1.242 177.569 176.300 0.045 0.000 0.914 106 R CA 0.603 56.714 56.100 0.017 0.000 1.060 106 R CB 0.090 30.367 30.300 -0.038 0.000 1.015 106 R HN 0.634 nan 8.270 nan 0.000 0.498 107 G N 0.378 109.170 108.800 -0.013 0.000 2.157 107 G HA2 -0.260 3.700 3.960 0.000 0.000 0.248 107 G HA3 -0.260 3.700 3.960 0.000 0.000 0.248 107 G C 0.192 175.004 174.900 -0.148 0.000 0.979 107 G CA 0.153 45.206 45.100 -0.078 0.000 0.650 107 G HN 0.294 nan 8.290 nan 0.000 0.529 108 T N 0.830 115.359 114.554 -0.041 0.000 2.901 108 T HA 0.475 4.825 4.350 0.000 0.000 0.301 108 T C 0.025 174.724 174.700 -0.001 0.000 1.012 108 T CA 0.301 62.399 62.100 -0.004 0.000 1.135 108 T CB 0.720 69.575 68.868 -0.021 0.000 0.936 108 T HN 0.221 nan 8.240 nan 0.000 0.539 109 Y N 1.340 121.687 120.300 0.078 0.000 2.334 109 Y HA 0.447 4.997 4.550 0.000 0.000 0.328 109 Y C 0.001 176.102 175.900 0.335 0.000 1.130 109 Y CA -0.700 57.529 58.100 0.215 0.000 1.163 109 Y CB 0.840 39.290 38.460 -0.017 0.000 1.207 109 Y HN 0.585 nan 8.280 nan 0.000 0.471 110 Y N 0.141 120.720 120.300 0.466 0.000 2.487 110 Y HA 0.509 5.059 4.550 0.000 0.000 0.337 110 Y C 0.819 176.893 175.900 0.291 0.000 1.076 110 Y CA -1.431 56.891 58.100 0.370 0.000 1.115 110 Y CB 1.580 40.155 38.460 0.192 0.000 1.235 110 Y HN 0.769 nan 8.280 nan 0.000 0.468 111 G N 1.157 110.022 108.800 0.108 0.000 2.391 111 G HA2 0.020 3.980 3.960 0.000 0.000 0.234 111 G HA3 0.020 3.980 3.960 0.000 0.000 0.234 111 G C 0.121 174.978 174.900 -0.072 0.000 1.284 111 G CA -0.216 44.685 45.100 -0.331 0.000 0.873 111 G HN 0.910 nan 8.290 nan 0.000 0.549 112 E N 0.078 120.191 120.200 -0.146 0.000 2.364 112 E HA 0.045 4.395 4.350 0.000 0.000 0.196 112 E C 0.639 177.232 176.600 -0.012 0.000 0.990 112 E CA 0.499 56.894 56.400 -0.009 0.000 0.886 112 E CB 0.485 30.201 29.700 0.026 0.000 0.866 112 E HN 0.411 nan 8.360 nan 0.000 0.493 113 T N 1.045 115.579 114.554 -0.032 0.000 2.855 113 T HA 0.492 4.842 4.350 0.000 0.000 0.281 113 T C -0.302 174.481 174.700 0.139 0.000 1.007 113 T CA -0.680 61.435 62.100 0.025 0.000 1.009 113 T CB 1.604 70.434 68.868 -0.063 0.000 0.983 113 T HN 0.129 nan 8.240 nan 0.000 0.455 114 A N 1.415 124.300 122.820 0.108 0.000 2.566 114 A HA 0.460 4.781 4.320 0.000 0.000 0.245 114 A C 1.583 179.243 177.584 0.128 0.000 1.056 114 A CA 0.664 52.758 52.037 0.095 0.000 0.757 114 A CB -1.024 18.014 19.000 0.063 0.000 0.979 114 A HN 1.677 nan 8.150 nan 0.000 0.508 115 G N 1.012 109.825 108.800 0.023 0.000 2.194 115 G HA2 -0.274 3.687 3.960 0.000 0.000 0.236 115 G HA3 -0.274 3.687 3.960 0.000 0.000 0.236 115 G C 0.252 174.894 174.900 -0.430 0.000 0.987 115 G CA 0.831 45.831 45.100 -0.167 0.000 0.635 115 G HN 0.991 nan 8.290 nan 0.000 0.520 116 Y N 0.567 120.847 120.300 -0.033 0.000 2.675 116 Y HA 0.265 4.815 4.550 0.000 0.000 0.248 116 Y C 2.372 178.211 175.900 -0.101 0.000 1.161 116 Y CA 0.707 58.738 58.100 -0.115 0.000 1.203 116 Y CB 0.482 38.764 38.460 -0.297 0.000 1.262 116 Y HN 0.335 nan 8.280 nan 0.000 0.544 117 T N -3.651 110.949 114.554 0.078 0.000 3.113 117 T HA -0.113 4.237 4.350 0.000 0.000 0.263 117 T C 1.566 176.364 174.700 0.164 0.000 1.143 117 T CA 1.371 63.535 62.100 0.107 0.000 1.090 117 T CB -0.461 68.465 68.868 0.095 0.000 0.922 117 T HN 0.369 nan 8.240 nan 0.000 0.521 118 T N -1.162 113.468 114.554 0.127 0.000 3.086 118 T HA 0.621 4.971 4.350 0.000 0.000 0.250 118 T C 0.804 175.581 174.700 0.127 0.000 1.074 118 T CA -0.108 62.076 62.100 0.140 0.000 0.988 118 T CB -0.189 68.748 68.868 0.115 0.000 0.988 118 T HN 0.531 nan 8.240 nan 0.000 0.530 119 A N 1.188 124.085 122.820 0.128 0.000 2.407 119 A HA 0.629 4.949 4.320 0.000 0.000 0.248 119 A C -0.087 177.645 177.584 0.247 0.000 1.082 119 A CA -0.358 51.803 52.037 0.207 0.000 0.785 119 A CB 0.282 19.299 19.000 0.029 0.000 1.020 119 A HN 0.523 nan 8.150 nan 0.000 0.489 120 Q N -0.602 119.384 119.800 0.309 0.000 2.372 120 Q HA 0.711 5.051 4.340 0.000 0.000 0.273 120 Q C -0.688 175.381 176.000 0.115 0.000 1.078 120 Q CA 0.039 55.909 55.803 0.111 0.000 0.806 120 Q CB 2.378 31.017 28.738 -0.166 0.000 1.332 120 Q HN 1.142 nan 8.270 nan 0.000 0.435 121 A N 1.670 124.415 122.820 -0.126 0.000 2.539 121 A HA 0.828 5.149 4.320 0.000 0.000 0.296 121 A C -1.350 176.098 177.584 -0.227 0.000 1.073 121 A CA -0.743 51.041 52.037 -0.422 0.000 0.700 121 A CB 1.566 19.882 19.000 -1.139 0.000 1.296 121 A HN 0.537 nan 8.150 nan 0.000 0.405 122 E N 0.500 120.526 120.200 -0.290 0.000 2.212 122 E HA 0.555 4.905 4.350 0.000 0.000 0.268 122 E C -1.332 175.118 176.600 -0.251 0.000 0.902 122 E CA -0.629 55.710 56.400 -0.102 0.000 0.779 122 E CB 2.201 31.898 29.700 -0.005 0.000 1.172 122 E HN 0.331 nan 8.360 nan 0.000 0.409 123 V N 3.782 123.618 119.914 -0.130 0.000 2.444 123 V HA 0.434 4.555 4.120 0.000 0.000 0.294 123 V C -0.474 175.571 176.094 -0.081 0.000 1.022 123 V CA -0.655 61.505 62.300 -0.233 0.000 0.850 123 V CB 1.060 32.643 31.823 -0.400 0.000 0.992 123 V HN 0.455 nan 8.190 nan 0.000 0.426 124 L N 3.569 124.745 121.223 -0.078 0.000 2.333 124 L HA 0.992 5.332 4.340 0.000 0.000 0.263 124 L C 0.488 177.488 176.870 0.217 0.000 1.014 124 L CA -0.229 54.656 54.840 0.076 0.000 0.820 124 L CB 2.106 44.210 42.059 0.074 0.000 1.352 124 L HN 0.706 nan 8.230 nan 0.000 0.421 125 G N -0.062 108.885 108.800 0.246 0.000 2.481 125 G HA2 0.646 4.606 3.960 0.000 0.000 0.315 125 G HA3 0.646 4.606 3.960 0.000 0.000 0.315 125 G C -1.760 172.992 174.900 -0.246 0.000 1.231 125 G CA -0.511 44.594 45.100 0.008 0.000 0.968 125 G HN 0.461 nan 8.290 nan 0.000 0.482 126 K N 0.407 120.398 120.400 -0.683 0.000 2.270 126 K HA 0.605 4.925 4.320 0.000 0.000 0.255 126 K C -1.502 174.626 176.600 -0.786 0.000 0.936 126 K CA -0.707 55.094 56.287 -0.809 0.000 0.809 126 K CB 1.425 33.244 32.500 -1.135 0.000 1.131 126 K HN 0.521 nan 8.250 nan 0.000 0.427 127 Y N 1.177 121.337 120.300 -0.233 0.000 2.536 127 Y HA 0.167 4.717 4.550 0.000 0.000 0.347 127 Y C 0.211 176.033 175.900 -0.130 0.000 1.000 127 Y CA -1.011 57.005 58.100 -0.140 0.000 1.051 127 Y CB 1.372 39.775 38.460 -0.095 0.000 1.259 127 Y HN 0.741 nan 8.280 nan 0.000 0.468 128 D N -0.904 119.529 120.400 0.055 0.000 2.447 128 D HA 0.066 4.706 4.640 0.000 0.000 0.265 128 D C 1.113 177.426 176.300 0.022 0.000 1.250 128 D CA -0.156 53.849 54.000 0.008 0.000 1.046 128 D CB 0.446 41.243 40.800 -0.004 0.000 1.095 128 D HN 0.468 nan 8.370 nan 0.000 0.555 129 S N -1.356 114.343 115.700 -0.001 0.000 2.469 129 S HA -0.171 4.299 4.470 0.000 0.000 0.238 129 S C 1.024 175.623 174.600 -0.002 0.000 0.998 129 S CA 0.800 58.996 58.200 -0.006 0.000 0.957 129 S CB -0.594 62.599 63.200 -0.012 0.000 0.764 129 S HN 0.608 nan 8.310 nan 0.000 0.514 130 E N 0.444 120.650 120.200 0.009 0.000 2.481 130 E HA 0.334 4.684 4.350 0.000 0.000 0.198 130 E C 1.081 177.692 176.600 0.018 0.000 1.027 130 E CA 0.140 56.545 56.400 0.009 0.000 0.900 130 E CB 0.266 29.971 29.700 0.010 0.000 0.993 130 E HN 0.657 nan 8.360 nan 0.000 0.482 131 G N 1.917 110.737 108.800 0.034 0.000 2.157 131 G HA2 -0.218 3.743 3.960 0.000 0.000 0.248 131 G HA3 -0.218 3.743 3.960 0.000 0.000 0.248 131 G C -0.074 174.921 174.900 0.159 0.000 0.979 131 G CA -0.338 44.785 45.100 0.038 0.000 0.650 131 G HN 0.169 nan 8.290 nan 0.000 0.529 132 N N 0.221 119.014 118.700 0.154 0.000 2.529 132 N HA 0.408 5.148 4.740 0.000 0.000 0.278 132 N C 0.145 175.755 175.510 0.168 0.000 1.146 132 N CA -0.402 52.746 53.050 0.163 0.000 0.980 132 N CB 1.857 40.389 38.487 0.076 0.000 1.124 132 N HN 0.289 nan 8.380 nan 0.000 0.458 133 L N 2.009 123.289 121.223 0.095 0.000 2.410 133 L HA 0.102 4.442 4.340 0.000 0.000 0.273 133 L C 1.404 178.165 176.870 -0.183 0.000 1.144 133 L CA 0.637 55.334 54.840 -0.239 0.000 0.863 133 L CB 0.471 42.337 42.059 -0.321 0.000 1.140 133 L HN 0.736 nan 8.230 nan 0.000 0.463 134 T N 1.187 115.587 114.554 -0.257 0.000 2.955 134 T HA 0.691 5.041 4.350 0.000 0.000 0.251 134 T C 0.345 174.961 174.700 -0.140 0.000 1.002 134 T CA 0.263 62.267 62.100 -0.159 0.000 0.970 134 T CB 0.262 69.042 68.868 -0.147 0.000 1.091 134 T HN 0.755 nan 8.240 nan 0.000 0.495 135 A N 0.418 123.124 122.820 -0.189 0.000 2.604 135 A HA 0.762 5.083 4.320 0.000 0.000 0.295 135 A C -1.803 175.817 177.584 0.060 0.000 1.067 135 A CA -0.940 51.070 52.037 -0.045 0.000 0.683 135 A CB 1.086 20.081 19.000 -0.009 0.000 1.281 135 A HN 0.353 nan 8.150 nan 0.000 0.407 136 I N 0.648 121.331 120.570 0.188 0.000 2.569 136 I HA 0.641 4.811 4.170 0.000 0.000 0.296 136 I C 0.506 176.686 176.117 0.105 0.000 1.028 136 I CA -0.651 60.769 61.300 0.201 0.000 1.082 136 I CB 2.582 40.650 38.000 0.113 0.000 1.264 136 I HN 0.813 nan 8.210 nan 0.000 0.429 137 G N 6.143 114.883 108.800 -0.100 0.000 2.590 137 G HA2 0.780 4.740 3.960 0.000 0.000 0.310 137 G HA3 0.780 4.740 3.960 0.000 0.000 0.310 137 G C -1.118 173.511 174.900 -0.452 0.000 1.347 137 G CA -0.365 44.415 45.100 -0.535 0.000 0.963 137 G HN 0.440 nan 8.290 nan 0.000 0.494 138 I N 1.477 121.746 120.570 -0.501 0.000 2.418 138 I HA 0.446 4.617 4.170 0.000 0.000 0.287 138 I C -0.081 175.589 176.117 -0.746 0.000 1.008 138 I CA -0.642 60.280 61.300 -0.630 0.000 1.104 138 I CB 2.235 39.838 38.000 -0.661 0.000 1.264 138 I HN 0.428 nan 8.210 nan 0.000 0.438 139 S N 6.132 121.371 115.700 -0.770 0.000 2.532 139 S HA 0.707 5.177 4.470 0.000 0.000 0.299 139 S C -1.059 173.111 174.600 -0.718 0.000 1.105 139 S CA -0.414 57.408 58.200 -0.631 0.000 1.018 139 S CB 0.689 63.662 63.200 -0.379 0.000 1.021 139 S HN 0.293 nan 8.310 nan 0.000 0.483 140 F N 3.043 122.885 119.950 -0.180 0.000 2.436 140 F HA 0.549 5.076 4.527 0.000 0.000 0.340 140 F C 0.751 176.461 175.800 -0.150 0.000 1.113 140 F CA -0.887 57.032 58.000 -0.135 0.000 1.022 140 F CB 1.117 40.108 39.000 -0.016 0.000 1.128 140 F HN 0.504 nan 8.300 nan 0.000 0.466 141 R N 1.258 121.763 120.500 0.008 0.000 2.490 141 R HA 0.528 4.869 4.340 0.000 0.000 0.280 141 R C 0.593 176.814 176.300 -0.132 0.000 1.077 141 R CA -0.170 55.795 56.100 -0.224 0.000 1.065 141 R CB 0.590 30.769 30.300 -0.203 0.000 1.003 141 R HN 0.900 nan 8.270 nan 0.000 0.470 142 G N 1.022 109.633 108.800 -0.315 0.000 2.494 142 G HA2 0.044 4.005 3.960 0.000 0.000 0.270 142 G HA3 0.044 4.005 3.960 0.000 0.000 0.270 142 G C -0.722 174.268 174.900 0.149 0.000 1.423 142 G CA -0.588 44.547 45.100 0.058 0.000 1.055 142 G HN 0.596 nan 8.290 nan 0.000 0.536 143 T N 0.778 115.492 114.554 0.267 0.000 2.871 143 T HA 0.411 4.761 4.350 0.000 0.000 0.296 143 T C 0.370 175.231 174.700 0.268 0.000 0.998 143 T CA 1.227 63.471 62.100 0.239 0.000 1.162 143 T CB -0.290 68.724 68.868 0.243 0.000 0.947 143 T HN 1.726 nan 8.240 nan 0.000 0.536 144 S N 1.446 117.257 115.700 0.185 0.000 2.479 144 S HA 0.408 4.878 4.470 0.000 0.000 0.348 144 S C -0.497 174.170 174.600 0.111 0.000 0.683 144 S CA -0.820 57.478 58.200 0.163 0.000 1.479 144 S CB -0.456 62.880 63.200 0.227 0.000 1.785 144 S HN 1.374 nan 8.310 nan 0.000 0.412 145 G N -0.451 108.403 108.800 0.090 0.000 2.682 145 G HA2 0.781 4.741 3.960 0.000 0.000 0.303 145 G HA3 0.781 4.741 3.960 0.000 0.000 0.303 145 G C -3.597 171.323 174.900 0.033 0.000 1.341 145 G CA -0.955 44.171 45.100 0.045 0.000 0.784 145 G HN 0.724 nan 8.290 nan 0.000 0.497 146 P HA 0.146 nan 4.420 nan 0.000 0.266 146 P C 0.848 178.156 177.300 0.012 0.000 1.193 146 P CA -0.040 63.050 63.100 -0.017 0.000 0.770 146 P CB 0.694 32.398 31.700 0.007 0.000 0.836 147 R N 1.785 122.285 120.500 -0.000 0.000 2.117 147 R HA -0.209 4.131 4.340 0.000 0.000 0.243 147 R C 1.479 177.784 176.300 0.008 0.000 1.143 147 R CA 1.651 57.756 56.100 0.009 0.000 0.968 147 R CB -0.348 29.951 30.300 -0.002 0.000 0.863 147 R HN 0.549 nan 8.270 nan 0.000 0.444 148 E N -0.115 120.085 120.200 0.001 0.000 2.338 148 E HA -0.080 4.270 4.350 0.000 0.000 0.197 148 E C 0.705 177.314 176.600 0.015 0.000 1.007 148 E CA 1.200 57.602 56.400 0.002 0.000 0.849 148 E CB 0.292 29.989 29.700 -0.006 0.000 0.774 148 E HN 0.304 nan 8.360 nan 0.000 0.506 149 S N -0.930 114.788 115.700 0.030 0.000 2.901 149 S HA 0.195 4.666 4.470 0.000 0.000 0.248 149 S C 0.915 175.544 174.600 0.048 0.000 1.021 149 S CA -0.520 57.705 58.200 0.041 0.000 1.090 149 S CB -0.048 63.186 63.200 0.057 0.000 1.039 149 S HN 0.068 nan 8.310 nan 0.000 0.514 150 L N 1.854 123.102 121.223 0.041 0.000 2.017 150 L HA 0.161 4.501 4.340 0.000 0.000 0.208 150 L C 1.886 178.786 176.870 0.050 0.000 1.073 150 L CA 1.837 56.706 54.840 0.049 0.000 0.745 150 L CB -0.602 41.485 42.059 0.046 0.000 0.894 150 L HN 0.528 nan 8.230 nan 0.000 0.432 151 I N -0.930 119.663 120.570 0.039 0.000 2.163 151 I HA -0.172 3.999 4.170 0.000 0.000 0.240 151 I C 2.474 178.612 176.117 0.036 0.000 1.081 151 I CA 1.236 62.556 61.300 0.035 0.000 1.353 151 I CB -1.152 36.863 38.000 0.025 0.000 1.054 151 I HN 0.393 nan 8.210 nan 0.000 0.407 152 G N 0.157 108.979 108.800 0.036 0.000 2.418 152 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 152 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 152 G C 1.436 176.366 174.900 0.050 0.000 1.158 152 G CA 0.925 46.048 45.100 0.037 0.000 0.771 152 G HN 0.360 nan 8.290 nan 0.000 0.545 153 D N 0.052 120.490 120.400 0.063 0.000 2.117 153 D HA -0.099 4.542 4.640 0.000 0.000 0.198 153 D C 2.432 178.778 176.300 0.076 0.000 0.982 153 D CA 1.483 55.531 54.000 0.080 0.000 0.828 153 D CB -0.047 40.808 40.800 0.093 0.000 0.967 153 D HN 0.230 nan 8.370 nan 0.000 0.464 154 T N 1.150 115.745 114.554 0.069 0.000 2.746 154 T HA -0.096 4.255 4.350 0.000 0.000 0.267 154 T C 2.182 176.915 174.700 0.055 0.000 1.039 154 T CA 0.651 62.792 62.100 0.070 0.000 1.142 154 T CB -0.106 68.800 68.868 0.063 0.000 0.866 154 T HN 0.220 nan 8.240 nan 0.000 0.444 155 I N 1.258 121.852 120.570 0.041 0.000 2.208 155 I HA -0.159 4.011 4.170 0.000 0.000 0.245 155 I C 2.904 179.040 176.117 0.032 0.000 1.097 155 I CA 1.411 62.728 61.300 0.028 0.000 1.363 155 I CB -0.809 37.203 38.000 0.019 0.000 1.051 155 I HN 0.324 nan 8.210 nan 0.000 0.413 156 G N 0.463 109.288 108.800 0.042 0.000 2.418 156 G HA2 -0.241 3.720 3.960 0.000 0.000 0.217 156 G HA3 -0.241 3.720 3.960 0.000 0.000 0.217 156 G C 1.251 176.186 174.900 0.059 0.000 1.158 156 G CA 0.927 46.052 45.100 0.041 0.000 0.771 156 G HN 0.298 nan 8.290 nan 0.000 0.545 157 D N 0.265 120.715 120.400 0.084 0.000 2.117 157 D HA -0.082 4.558 4.640 0.000 0.000 0.197 157 D C 2.756 179.109 176.300 0.089 0.000 0.987 157 D CA 0.673 54.740 54.000 0.112 0.000 0.829 157 D CB -0.459 40.416 40.800 0.124 0.000 0.961 157 D HN 0.203 nan 8.370 nan 0.000 0.460 158 V N 1.192 121.145 119.914 0.065 0.000 2.490 158 V HA -0.196 3.924 4.120 0.000 0.000 0.250 158 V C 2.469 178.583 176.094 0.034 0.000 1.061 158 V CA 0.956 63.286 62.300 0.050 0.000 1.064 158 V CB -0.323 31.515 31.823 0.025 0.000 0.670 158 V HN 0.180 nan 8.190 nan 0.000 0.461 159 I N 0.463 121.044 120.570 0.018 0.000 2.226 159 I HA -0.258 3.913 4.170 0.000 0.000 0.245 159 I C 2.216 178.315 176.117 -0.029 0.000 1.100 159 I CA 1.977 63.270 61.300 -0.012 0.000 1.374 159 I CB -0.554 37.432 38.000 -0.023 0.000 1.057 159 I HN 0.405 nan 8.210 nan 0.000 0.413 160 N N 0.648 119.365 118.700 0.028 0.000 2.084 160 N HA -0.207 4.533 4.740 0.000 0.000 0.190 160 N C 1.419 176.962 175.510 0.055 0.000 1.030 160 N CA 1.444 54.560 53.050 0.110 0.000 0.849 160 N CB -0.098 38.550 38.487 0.268 0.000 1.012 160 N HN 0.289 nan 8.380 nan 0.000 0.423 161 D N 0.984 121.413 120.400 0.048 0.000 2.116 161 D HA -0.145 4.495 4.640 0.000 0.000 0.193 161 D C 2.022 178.341 176.300 0.032 0.000 0.998 161 D CA 0.919 54.944 54.000 0.041 0.000 0.836 161 D CB -0.364 40.489 40.800 0.089 0.000 0.951 161 D HN 0.280 nan 8.370 nan 0.000 0.449 162 L N 0.161 121.412 121.223 0.048 0.000 2.093 162 L HA -0.108 4.232 4.340 0.000 0.000 0.208 162 L C 2.594 179.485 176.870 0.035 0.000 1.085 162 L CA 0.492 55.411 54.840 0.131 0.000 0.755 162 L CB -0.289 41.825 42.059 0.092 0.000 0.904 162 L HN 0.015 nan 8.230 nan 0.000 0.435 163 L N -0.481 120.620 121.223 -0.204 0.000 2.141 163 L HA -0.169 4.172 4.340 0.000 0.000 0.209 163 L C 2.830 179.415 176.870 -0.475 0.000 1.094 163 L CA 0.997 55.533 54.840 -0.507 0.000 0.763 163 L CB -0.626 40.760 42.059 -1.121 0.000 0.908 163 L HN 0.231 nan 8.230 nan 0.000 0.437 164 A N 0.007 122.671 122.820 -0.260 0.000 1.930 164 A HA -0.095 4.225 4.320 0.000 0.000 0.217 164 A C 2.358 179.871 177.584 -0.119 0.000 1.175 164 A CA 1.752 53.779 52.037 -0.018 0.000 0.627 164 A CB -1.001 18.030 19.000 0.052 0.000 0.815 164 A HN 0.433 nan 8.150 nan 0.000 0.443 165 G N -2.119 106.551 108.800 -0.217 0.000 2.426 165 G HA2 0.159 4.119 3.960 0.000 0.000 0.214 165 G HA3 0.159 4.119 3.960 0.000 0.000 0.214 165 G C 0.907 175.404 174.900 -0.672 0.000 1.156 165 G CA 0.780 45.568 45.100 -0.521 0.000 0.802 165 G HN 0.450 nan 8.290 nan 0.000 0.534 166 F N 0.625 120.537 119.950 -0.063 0.000 2.729 166 F HA 0.420 4.948 4.527 0.000 0.000 0.315 166 F C 1.530 177.290 175.800 -0.067 0.000 1.102 166 F CA -0.595 57.374 58.000 -0.052 0.000 1.204 166 F CB 0.739 39.712 39.000 -0.045 0.000 1.052 166 F HN 0.202 nan 8.300 nan 0.000 0.551 167 G N 0.285 109.092 108.800 0.012 0.000 2.695 167 G HA2 0.493 4.453 3.960 0.000 0.000 0.213 167 G HA3 0.493 4.453 3.960 0.000 0.000 0.213 167 G C -2.383 172.527 174.900 0.016 0.000 1.406 167 G CA -1.156 43.926 45.100 -0.031 0.000 1.049 167 G HN -0.168 nan 8.290 nan 0.000 0.573 168 P HA 0.234 nan 4.420 nan 0.000 0.271 168 P C -0.502 176.860 177.300 0.103 0.000 1.218 168 P CA -0.181 62.971 63.100 0.087 0.000 0.780 168 P CB 0.563 32.337 31.700 0.124 0.000 0.901 169 K N 1.204 121.646 120.400 0.070 0.000 2.436 169 K HA 0.310 4.630 4.320 0.000 0.000 0.275 169 K C 1.252 177.899 176.600 0.078 0.000 0.999 169 K CA 0.678 57.001 56.287 0.061 0.000 0.980 169 K CB -0.265 32.257 32.500 0.037 0.000 0.919 169 K HN 0.824 nan 8.250 nan 0.000 0.484 170 G N 1.573 110.417 108.800 0.073 0.000 2.195 170 G HA2 -0.352 3.609 3.960 0.000 0.000 0.246 170 G HA3 -0.352 3.609 3.960 0.000 0.000 0.246 170 G C 0.609 175.557 174.900 0.081 0.000 0.984 170 G CA 0.431 45.564 45.100 0.055 0.000 0.633 170 G HN 0.757 nan 8.290 nan 0.000 0.525 171 Y N 1.440 121.760 120.300 0.034 0.000 2.145 171 Y HA 0.110 4.660 4.550 0.000 0.000 0.286 171 Y C 2.944 178.897 175.900 0.088 0.000 1.145 171 Y CA 2.956 61.100 58.100 0.074 0.000 1.148 171 Y CB -0.419 38.086 38.460 0.075 0.000 0.981 171 Y HN 0.453 nan 8.280 nan 0.000 0.507 172 A N 0.116 123.071 122.820 0.225 0.000 1.908 172 A HA -0.225 4.095 4.320 0.000 0.000 0.218 172 A C 1.920 179.512 177.584 0.015 0.000 1.181 172 A CA 2.044 54.149 52.037 0.113 0.000 0.627 172 A CB -0.935 18.098 19.000 0.055 0.000 0.818 172 A HN 0.548 nan 8.150 nan 0.000 0.445 173 D N -0.425 119.968 120.400 -0.011 0.000 2.190 173 D HA -0.110 4.530 4.640 0.000 0.000 0.200 173 D C 1.908 178.155 176.300 -0.089 0.000 0.992 173 D CA 1.542 55.506 54.000 -0.061 0.000 0.854 173 D CB -0.521 40.243 40.800 -0.059 0.000 0.936 173 D HN 0.480 nan 8.370 nan 0.000 0.462 174 G N -1.018 107.712 108.800 -0.116 0.000 2.777 174 G HA2 -0.192 3.768 3.960 0.000 0.000 0.211 174 G HA3 -0.192 3.768 3.960 0.000 0.000 0.211 174 G C 1.401 176.160 174.900 -0.235 0.000 1.149 174 G CA -0.050 44.938 45.100 -0.186 0.000 0.785 174 G HN 0.270 nan 8.290 nan 0.000 0.536 175 Y N 2.056 122.184 120.300 -0.287 0.000 2.081 175 Y HA -0.225 4.325 4.550 0.000 0.000 0.280 175 Y C 2.890 178.627 175.900 -0.272 0.000 1.163 175 Y CA 2.506 60.458 58.100 -0.247 0.000 1.135 175 Y CB -0.282 38.128 38.460 -0.084 0.000 0.970 175 Y HN 0.182 nan 8.280 nan 0.000 0.498 176 T N 1.009 115.506 114.554 -0.095 0.000 2.904 176 T HA -0.141 4.209 4.350 0.000 0.000 0.267 176 T C 1.727 176.386 174.700 -0.069 0.000 1.059 176 T CA 1.178 63.192 62.100 -0.144 0.000 1.137 176 T CB -0.499 68.277 68.868 -0.153 0.000 0.879 176 T HN 0.261 nan 8.240 nan 0.000 0.467 177 L N 1.371 122.561 121.223 -0.056 0.000 2.046 177 L HA 0.014 4.354 4.340 0.000 0.000 0.208 177 L C 2.132 178.890 176.870 -0.187 0.000 1.077 177 L CA 1.800 56.633 54.840 -0.012 0.000 0.747 177 L CB -0.454 41.535 42.059 -0.116 0.000 0.896 177 L HN 0.079 nan 8.230 nan 0.000 0.432 178 K N -0.891 119.235 120.400 -0.456 0.000 2.103 178 K HA -0.005 4.315 4.320 0.000 0.000 0.204 178 K C 2.021 178.197 176.600 -0.707 0.000 1.052 178 K CA 1.123 57.002 56.287 -0.679 0.000 0.945 178 K CB -0.254 31.520 32.500 -1.211 0.000 0.722 178 K HN 0.431 nan 8.250 nan 0.000 0.443 179 A N 0.447 122.769 122.820 -0.830 0.000 1.898 179 A HA -0.028 4.292 4.320 0.000 0.000 0.214 179 A C 1.065 178.103 177.584 -0.911 0.000 1.183 179 A CA 1.136 52.611 52.037 -0.937 0.000 0.622 179 A CB -0.051 18.200 19.000 -1.249 0.000 0.824 179 A HN 0.251 nan 8.150 nan 0.000 0.444 180 F N -1.276 118.622 119.950 -0.088 0.000 2.815 180 F HA 0.313 4.840 4.527 0.000 0.000 0.323 180 F C 1.862 177.716 175.800 0.090 0.000 1.151 180 F CA -0.490 57.520 58.000 0.017 0.000 1.191 180 F CB -0.175 38.844 39.000 0.032 0.000 1.069 180 F HN 0.178 nan 8.300 nan 0.000 0.514 181 G N 0.667 109.620 108.800 0.255 0.000 2.476 181 G HA2 -0.390 3.571 3.960 0.000 0.000 0.218 181 G HA3 -0.390 3.571 3.960 0.000 0.000 0.218 181 G C 1.617 176.781 174.900 0.439 0.000 1.164 181 G CA 1.601 46.959 45.100 0.431 0.000 0.768 181 G HN 0.399 nan 8.290 nan 0.000 0.560 182 N N -0.210 118.671 118.700 0.302 0.000 2.106 182 N HA -0.057 4.684 4.740 0.000 0.000 0.188 182 N C 2.117 177.814 175.510 0.312 0.000 1.029 182 N CA 1.064 54.298 53.050 0.307 0.000 0.848 182 N CB -0.282 38.373 38.487 0.281 0.000 1.007 182 N HN 0.194 nan 8.380 nan 0.000 0.423 183 L N 0.714 122.107 121.223 0.283 0.000 2.013 183 L HA -0.089 4.252 4.340 0.000 0.000 0.212 183 L C 1.847 178.626 176.870 -0.151 0.000 1.073 183 L CA 1.622 56.395 54.840 -0.113 0.000 0.753 183 L CB -0.665 41.178 42.059 -0.359 0.000 0.890 183 L HN 0.320 nan 8.230 nan 0.000 0.432 184 L N -0.966 120.187 121.223 -0.116 0.000 2.141 184 L HA -0.085 4.255 4.340 0.000 0.000 0.209 184 L C 2.486 179.254 176.870 -0.169 0.000 1.094 184 L CA 0.976 55.618 54.840 -0.330 0.000 0.763 184 L CB -1.248 40.307 42.059 -0.840 0.000 0.908 184 L HN 0.479 nan 8.230 nan 0.000 0.437 185 G N -0.277 108.575 108.800 0.086 0.000 2.402 185 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 185 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 185 G C 1.115 176.063 174.900 0.080 0.000 1.162 185 G CA 0.745 45.979 45.100 0.224 0.000 0.777 185 G HN 0.277 nan 8.290 nan 0.000 0.539 186 D N 0.270 120.716 120.400 0.077 0.000 2.117 186 D HA -0.087 4.554 4.640 0.000 0.000 0.197 186 D C 2.769 179.070 176.300 0.001 0.000 0.987 186 D CA 0.664 54.700 54.000 0.060 0.000 0.829 186 D CB -0.471 40.396 40.800 0.112 0.000 0.961 186 D HN 0.195 nan 8.370 nan 0.000 0.460 187 V N 1.329 121.198 119.914 -0.076 0.000 2.407 187 V HA -0.235 3.885 4.120 0.000 0.000 0.248 187 V C 2.498 178.549 176.094 -0.072 0.000 1.055 187 V CA 1.763 64.026 62.300 -0.061 0.000 1.049 187 V CB -0.802 30.950 31.823 -0.119 0.000 0.662 187 V HN 0.189 nan 8.190 nan 0.000 0.455 188 A N -0.123 122.550 122.820 -0.246 0.000 1.902 188 A HA -0.228 4.092 4.320 0.000 0.000 0.217 188 A C 2.293 179.487 177.584 -0.649 0.000 1.181 188 A CA 1.941 53.466 52.037 -0.853 0.000 0.623 188 A CB -0.398 18.036 19.000 -0.942 0.000 0.818 188 A HN 0.555 nan 8.150 nan 0.000 0.443 189 K N -1.534 118.711 120.400 -0.258 0.000 2.057 189 K HA -0.077 4.244 4.320 0.000 0.000 0.206 189 K C 1.756 178.343 176.600 -0.022 0.000 1.050 189 K CA 1.452 57.667 56.287 -0.120 0.000 0.935 189 K CB -0.333 32.160 32.500 -0.013 0.000 0.715 189 K HN 0.491 nan 8.250 nan 0.000 0.439 190 F N 1.838 121.736 119.950 -0.087 0.000 2.102 190 F HA -0.219 4.308 4.527 0.000 0.000 0.298 190 F C 2.188 178.031 175.800 0.073 0.000 1.105 190 F CA 1.467 59.481 58.000 0.024 0.000 1.239 190 F CB -0.422 38.578 39.000 -0.000 0.000 0.991 190 F HN -0.016 nan 8.300 nan 0.000 0.474 191 A N 0.124 122.937 122.820 -0.011 0.000 1.883 191 A HA -0.259 4.061 4.320 0.000 0.000 0.217 191 A C 2.155 179.713 177.584 -0.043 0.000 1.186 191 A CA 1.963 53.970 52.037 -0.049 0.000 0.624 191 A CB -0.992 18.040 19.000 0.053 0.000 0.822 191 A HN 0.620 nan 8.150 nan 0.000 0.444 192 Q N -0.807 118.932 119.800 -0.103 0.000 2.124 192 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 192 Q C 2.357 178.321 176.000 -0.060 0.000 0.977 192 Q CA 1.321 57.104 55.803 -0.033 0.000 0.850 192 Q CB -0.404 28.296 28.738 -0.064 0.000 0.901 192 Q HN 0.694 nan 8.270 nan 0.000 0.429 193 A N 0.398 123.154 122.820 -0.106 0.000 2.070 193 A HA -0.174 4.146 4.320 0.000 0.000 0.220 193 A C 0.916 178.307 177.584 -0.322 0.000 1.159 193 A CA 1.364 53.290 52.037 -0.184 0.000 0.656 193 A CB -0.409 18.476 19.000 -0.191 0.000 0.800 193 A HN 0.363 nan 8.150 nan 0.000 0.453 194 H N -1.729 117.191 119.070 -0.249 0.000 2.505 194 H HA 0.386 4.942 4.556 0.000 0.000 0.289 194 H C 1.411 176.664 175.328 -0.125 0.000 1.052 194 H CA 0.379 56.291 56.048 -0.225 0.000 1.156 194 H CB 0.195 29.741 29.762 -0.361 0.000 1.507 194 H HN 0.526 nan 8.280 nan 0.000 0.548 195 G N 0.742 109.533 108.800 -0.015 0.000 2.153 195 G HA2 -0.284 3.677 3.960 0.000 0.000 0.252 195 G HA3 -0.284 3.677 3.960 0.000 0.000 0.252 195 G C 0.019 174.936 174.900 0.028 0.000 0.994 195 G CA 0.232 45.333 45.100 0.002 0.000 0.698 195 G HN 0.304 nan 8.290 nan 0.000 0.521 196 L N 0.607 121.862 121.223 0.055 0.000 2.360 196 L HA 0.731 5.071 4.340 0.000 0.000 0.271 196 L C 1.004 177.964 176.870 0.149 0.000 1.057 196 L CA -0.161 54.725 54.840 0.077 0.000 0.803 196 L CB 1.671 43.778 42.059 0.080 0.000 1.207 196 L HN 0.409 nan 8.230 nan 0.000 0.445 197 S N -0.247 115.485 115.700 0.053 0.000 2.806 197 S HA 0.474 4.944 4.470 0.000 0.000 0.315 197 S C 0.909 175.274 174.600 -0.392 0.000 1.127 197 S CA -0.116 58.015 58.200 -0.116 0.000 0.918 197 S CB 1.308 64.429 63.200 -0.132 0.000 1.240 197 S HN 0.734 nan 8.310 nan 0.000 0.552 198 G N 0.211 108.469 108.800 -0.902 0.000 2.469 198 G HA2 -0.153 3.808 3.960 0.000 0.000 0.220 198 G HA3 -0.153 3.808 3.960 0.000 0.000 0.220 198 G C 0.955 175.699 174.900 -0.260 0.000 1.136 198 G CA 0.811 45.451 45.100 -0.766 0.000 0.759 198 G HN 0.848 nan 8.290 nan 0.000 0.562 199 E N 0.593 120.689 120.200 -0.172 0.000 2.409 199 E HA -0.054 4.296 4.350 0.000 0.000 0.198 199 E C 0.899 177.480 176.600 -0.032 0.000 1.024 199 E CA 0.531 56.894 56.400 -0.061 0.000 0.861 199 E CB 0.081 29.763 29.700 -0.030 0.000 0.788 199 E HN 0.404 nan 8.360 nan 0.000 0.521 200 D N 0.506 120.883 120.400 -0.038 0.000 2.325 200 D HA 0.031 4.671 4.640 0.000 0.000 0.225 200 D C -0.267 176.055 176.300 0.037 0.000 1.096 200 D CA 0.266 54.270 54.000 0.006 0.000 0.844 200 D CB 0.762 41.569 40.800 0.013 0.000 0.925 200 D HN -0.059 nan 8.370 nan 0.000 0.513 201 V N 1.274 121.194 119.914 0.011 0.000 2.495 201 V HA 0.265 4.385 4.120 0.000 0.000 0.298 201 V C 0.002 176.036 176.094 -0.101 0.000 1.031 201 V CA -0.935 61.369 62.300 0.007 0.000 0.871 201 V CB 2.638 34.517 31.823 0.093 0.000 0.988 201 V HN -0.186 nan 8.190 nan 0.000 0.432 202 V N 6.632 126.458 119.914 -0.146 0.000 2.435 202 V HA 0.682 4.802 4.120 0.000 0.000 0.290 202 V C -0.578 175.310 176.094 -0.343 0.000 1.030 202 V CA -0.127 62.021 62.300 -0.253 0.000 0.881 202 V CB 1.901 33.587 31.823 -0.229 0.000 0.983 202 V HN 0.646 nan 8.190 nan 0.000 0.445 203 V N 6.254 125.954 119.914 -0.358 0.000 2.448 203 V HA 0.769 4.889 4.120 0.000 0.000 0.295 203 V C 0.050 176.039 176.094 -0.174 0.000 1.025 203 V CA -0.017 62.103 62.300 -0.300 0.000 0.859 203 V CB 1.506 33.174 31.823 -0.259 0.000 0.988 203 V HN 1.009 nan 8.190 nan 0.000 0.431 204 S N 2.226 117.823 115.700 -0.172 0.000 2.705 204 S HA 0.990 5.461 4.470 0.000 0.000 0.280 204 S C -0.457 174.156 174.600 0.022 0.000 1.174 204 S CA 0.156 58.324 58.200 -0.053 0.000 0.823 204 S CB 2.100 65.256 63.200 -0.074 0.000 1.162 204 S HN 1.628 nan 8.310 nan 0.000 0.487 205 G N 0.340 109.219 108.800 0.132 0.000 2.347 205 G HA2 0.395 4.355 3.960 0.000 0.000 0.303 205 G HA3 0.395 4.355 3.960 0.000 0.000 0.303 205 G C -2.053 172.986 174.900 0.231 0.000 1.481 205 G CA -0.699 44.486 45.100 0.142 0.000 0.914 205 G HN 1.007 nan 8.290 nan 0.000 0.638 206 H N -0.090 119.014 119.070 0.058 0.000 2.600 206 H HA 0.748 5.304 4.556 0.000 0.000 0.357 206 H C 0.764 176.134 175.328 0.071 0.000 1.106 206 H CA 1.111 57.189 56.048 0.049 0.000 1.193 206 H CB 1.929 31.691 29.762 0.001 0.000 1.594 206 H HN 1.641 nan 8.280 nan 0.000 0.526 207 S N 2.411 117.917 115.700 -0.325 0.000 4.142 207 S HA -0.316 4.155 4.470 0.000 0.000 0.624 207 S C 1.220 175.827 174.600 0.011 0.000 1.892 207 S CA 1.219 59.376 58.200 -0.073 0.000 4.236 207 S CB -1.471 61.854 63.200 0.207 0.000 0.204 207 S HN 0.827 nan 8.310 nan 0.000 0.486 208 L N 2.930 124.190 121.223 0.062 0.000 2.127 208 L HA 0.170 4.510 4.340 0.000 0.000 0.211 208 L C 2.344 179.178 176.870 -0.060 0.000 1.089 208 L CA 3.070 57.883 54.840 -0.045 0.000 0.757 208 L CB -1.290 40.756 42.059 -0.022 0.000 0.899 208 L HN 0.704 nan 8.230 nan 0.000 0.434 209 G N -1.156 107.670 108.800 0.043 0.000 2.422 209 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 209 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 209 G C 1.489 176.457 174.900 0.112 0.000 1.140 209 G CA 0.503 45.671 45.100 0.115 0.000 0.775 209 G HN 0.586 nan 8.290 nan 0.000 0.545 210 G N 0.753 109.588 108.800 0.058 0.000 2.408 210 G HA2 -0.122 3.839 3.960 0.000 0.000 0.217 210 G HA3 -0.122 3.839 3.960 0.000 0.000 0.217 210 G C 1.732 176.636 174.900 0.007 0.000 1.150 210 G CA 0.714 45.843 45.100 0.047 0.000 0.776 210 G HN 0.436 nan 8.290 nan 0.000 0.542 211 L N 0.697 121.891 121.223 -0.048 0.000 2.042 211 L HA -0.043 4.298 4.340 0.000 0.000 0.210 211 L C 3.088 179.888 176.870 -0.118 0.000 1.076 211 L CA 1.861 56.641 54.840 -0.099 0.000 0.749 211 L CB -0.235 41.723 42.059 -0.169 0.000 0.893 211 L HN 0.260 nan 8.230 nan 0.000 0.432 212 A N -0.913 121.814 122.820 -0.154 0.000 1.969 212 A HA -0.127 4.193 4.320 0.000 0.000 0.218 212 A C 2.181 179.624 177.584 -0.235 0.000 1.169 212 A CA 1.680 53.569 52.037 -0.246 0.000 0.635 212 A CB -0.840 17.893 19.000 -0.444 0.000 0.810 212 A HN 0.353 nan 8.150 nan 0.000 0.445 213 V N 1.005 120.930 119.914 0.017 0.000 2.295 213 V HA -0.271 3.849 4.120 0.000 0.000 0.246 213 V C 2.300 178.430 176.094 0.060 0.000 1.049 213 V CA 2.108 64.517 62.300 0.183 0.000 1.024 213 V CB -0.874 31.077 31.823 0.214 0.000 0.648 213 V HN 0.594 nan 8.190 nan 0.000 0.447 214 N N -0.127 118.575 118.700 0.003 0.000 2.166 214 N HA -0.169 4.571 4.740 0.000 0.000 0.186 214 N C 2.163 177.598 175.510 -0.125 0.000 1.019 214 N CA 1.744 54.775 53.050 -0.033 0.000 0.856 214 N CB -0.187 38.303 38.487 0.006 0.000 0.993 214 N HN 0.470 nan 8.380 nan 0.000 0.426 215 S N 1.244 116.878 115.700 -0.110 0.000 2.356 215 S HA -0.100 4.370 4.470 0.000 0.000 0.223 215 S C 2.003 176.525 174.600 -0.130 0.000 1.032 215 S CA 0.865 58.990 58.200 -0.124 0.000 1.005 215 S CB -0.120 63.045 63.200 -0.057 0.000 0.867 215 S HN 0.250 nan 8.310 nan 0.000 0.449 216 M N 0.941 120.494 119.600 -0.077 0.000 2.080 216 M HA -0.099 4.381 4.480 0.000 0.000 0.260 216 M C 2.203 178.465 176.300 -0.065 0.000 1.068 216 M CA 1.821 57.150 55.300 0.048 0.000 1.109 216 M CB -0.584 32.097 32.600 0.135 0.000 1.342 216 M HN 0.478 nan 8.290 nan 0.000 0.405 217 A N 0.285 122.846 122.820 -0.432 0.000 1.892 217 A HA -0.156 4.165 4.320 0.000 0.000 0.218 217 A C 2.276 179.454 177.584 -0.677 0.000 1.188 217 A CA 2.170 53.732 52.037 -0.791 0.000 0.631 217 A CB -1.296 17.178 19.000 -0.877 0.000 0.822 217 A HN 0.682 nan 8.150 nan 0.000 0.447 218 A N -1.623 120.624 122.820 -0.956 0.000 2.019 218 A HA -0.130 4.190 4.320 0.000 0.000 0.219 218 A C 1.962 179.229 177.584 -0.529 0.000 1.164 218 A CA 1.560 52.824 52.037 -1.289 0.000 0.644 218 A CB -0.259 18.218 19.000 -0.872 0.000 0.805 218 A HN 0.522 nan 8.150 nan 0.000 0.449 219 Q N -0.344 119.304 119.800 -0.255 0.000 2.319 219 Q HA 0.016 4.356 4.340 0.000 0.000 0.202 219 Q C 1.997 177.999 176.000 0.004 0.000 0.896 219 Q CA 0.980 56.706 55.803 -0.130 0.000 0.942 219 Q CB 0.006 28.678 28.738 -0.110 0.000 1.083 219 Q HN 0.816 nan 8.270 nan 0.000 0.510 220 S N 0.105 115.884 115.700 0.131 0.000 2.461 220 S HA -0.079 4.391 4.470 0.000 0.000 0.228 220 S C 1.231 175.983 174.600 0.252 0.000 1.005 220 S CA 0.693 59.110 58.200 0.361 0.000 0.942 220 S CB 0.112 63.558 63.200 0.409 0.000 0.776 220 S HN 0.100 nan 8.310 nan 0.000 0.514 221 D N 2.192 122.668 120.400 0.126 0.000 2.123 221 D HA 0.145 4.786 4.640 0.000 0.000 0.200 221 D C 2.030 178.372 176.300 0.069 0.000 0.976 221 D CA 1.493 55.556 54.000 0.105 0.000 0.831 221 D CB -0.270 40.579 40.800 0.082 0.000 0.974 221 D HN 0.594 nan 8.370 nan 0.000 0.469 222 A N -0.069 122.757 122.820 0.011 0.000 2.085 222 A HA 0.064 4.384 4.320 0.000 0.000 0.208 222 A C 1.122 178.647 177.584 -0.098 0.000 1.191 222 A CA 0.035 52.049 52.037 -0.038 0.000 0.799 222 A CB 0.294 19.252 19.000 -0.069 0.000 0.877 222 A HN 0.056 nan 8.150 nan 0.000 0.473 223 N N -1.078 117.511 118.700 -0.185 0.000 2.476 223 N HA 0.209 4.949 4.740 0.000 0.000 0.276 223 N C -0.427 175.013 175.510 -0.116 0.000 1.204 223 N CA -0.344 52.431 53.050 -0.457 0.000 0.974 223 N CB 0.344 38.107 38.487 -1.207 0.000 1.204 223 N HN 0.420 nan 8.380 nan 0.000 0.543 224 W N -0.146 121.235 121.300 0.135 0.000 5.538 224 W HA -0.206 4.454 4.660 0.000 0.000 0.377 224 W C 1.039 177.639 176.519 0.135 0.000 1.406 224 W CA 0.598 58.040 57.345 0.162 0.000 0.940 224 W CB -2.299 27.348 29.460 0.312 0.000 2.536 224 W HN 0.960 nan 8.180 nan 0.000 1.504 225 G N -1.069 107.850 108.800 0.199 0.000 2.187 225 G HA2 0.023 3.984 3.960 0.000 0.000 0.261 225 G HA3 0.023 3.984 3.960 0.000 0.000 0.261 225 G C 1.289 176.297 174.900 0.180 0.000 1.000 225 G CA 1.461 46.654 45.100 0.156 0.000 0.718 225 G HN 1.818 nan 8.290 nan 0.000 0.519 226 G N -1.545 107.389 108.800 0.223 0.000 2.168 226 G HA2 -0.266 3.694 3.960 0.000 0.000 0.263 226 G HA3 -0.266 3.694 3.960 0.000 0.000 0.263 226 G C 1.015 176.048 174.900 0.221 0.000 0.977 226 G CA 1.084 46.311 45.100 0.213 0.000 0.659 226 G HN 1.540 nan 8.290 nan 0.000 0.533 227 F N 0.500 120.506 119.950 0.092 0.000 2.120 227 F HA -0.055 4.472 4.527 0.000 0.000 0.300 227 F C 2.088 177.821 175.800 -0.111 0.000 1.095 227 F CA 2.249 60.192 58.000 -0.095 0.000 1.249 227 F CB -0.061 38.750 39.000 -0.315 0.000 0.995 227 F HN 0.265 nan 8.300 nan 0.000 0.480 228 Y N -0.276 120.173 120.300 0.249 0.000 2.461 228 Y HA 0.381 4.931 4.550 0.000 0.000 0.277 228 Y C 2.013 178.043 175.900 0.217 0.000 1.182 228 Y CA 0.080 58.275 58.100 0.159 0.000 1.276 228 Y CB -1.024 37.605 38.460 0.281 0.000 1.087 228 Y HN 0.146 nan 8.280 nan 0.000 0.519 229 A N -0.046 122.942 122.820 0.281 0.000 1.940 229 A HA -0.186 4.134 4.320 0.000 0.000 0.219 229 A C 1.851 179.586 177.584 0.252 0.000 1.176 229 A CA 1.545 53.738 52.037 0.260 0.000 0.631 229 A CB -0.165 18.933 19.000 0.162 0.000 0.814 229 A HN 0.274 nan 8.150 nan 0.000 0.446 230 Q N 0.328 120.213 119.800 0.142 0.000 2.188 230 Q HA 0.264 4.604 4.340 0.000 0.000 0.212 230 Q C 0.012 176.072 176.000 0.100 0.000 0.846 230 Q CA -0.062 55.812 55.803 0.118 0.000 0.989 230 Q CB 0.176 28.933 28.738 0.032 0.000 1.114 230 Q HN 0.525 nan 8.270 nan 0.000 0.488 231 S N 1.895 117.653 115.700 0.097 0.000 2.596 231 S HA 0.177 4.647 4.470 0.000 0.000 0.260 231 S C 0.503 175.015 174.600 -0.147 0.000 1.336 231 S CA -0.286 57.852 58.200 -0.103 0.000 0.993 231 S CB 0.424 63.480 63.200 -0.239 0.000 0.923 231 S HN 0.276 nan 8.310 nan 0.000 0.567 232 N N 1.645 120.201 118.700 -0.241 0.000 2.500 232 N HA 0.198 4.938 4.740 0.000 0.000 0.236 232 N C -1.623 173.660 175.510 -0.378 0.000 1.022 232 N CA 0.027 52.969 53.050 -0.179 0.000 0.935 232 N CB 0.539 38.905 38.487 -0.202 0.000 1.147 232 N HN 0.471 nan 8.380 nan 0.000 0.512 233 Y N 0.723 121.010 120.300 -0.021 0.000 2.404 233 Y HA 0.289 4.840 4.550 0.000 0.000 0.344 233 Y C 0.320 176.141 175.900 -0.132 0.000 0.970 233 Y CA -0.744 57.339 58.100 -0.027 0.000 1.180 233 Y CB 1.094 39.618 38.460 0.107 0.000 1.138 233 Y HN 0.135 nan 8.280 nan 0.000 0.510 234 V N 3.786 123.641 119.914 -0.099 0.000 2.349 234 V HA 0.678 4.798 4.120 0.000 0.000 0.284 234 V C -0.154 175.759 176.094 -0.303 0.000 1.014 234 V CA -0.927 61.224 62.300 -0.248 0.000 0.826 234 V CB 1.035 32.647 31.823 -0.352 0.000 1.009 234 V HN 0.832 nan 8.190 nan 0.000 0.431 235 A N 5.159 127.815 122.820 -0.274 0.000 2.292 235 A HA 0.903 5.223 4.320 0.000 0.000 0.319 235 A C -0.967 176.389 177.584 -0.381 0.000 1.206 235 A CA -0.309 51.612 52.037 -0.193 0.000 0.835 235 A CB 0.554 19.545 19.000 -0.014 0.000 1.164 235 A HN 0.615 nan 8.150 nan 0.000 0.505 236 F N 1.569 121.506 119.950 -0.022 0.000 2.436 236 F HA 0.522 5.049 4.527 0.000 0.000 0.340 236 F C 1.132 176.792 175.800 -0.233 0.000 1.113 236 F CA 0.504 58.451 58.000 -0.088 0.000 1.022 236 F CB 1.932 40.886 39.000 -0.078 0.000 1.128 236 F HN 0.992 nan 8.300 nan 0.000 0.466 237 A N 2.007 124.791 122.820 -0.061 0.000 2.799 237 A HA -0.234 4.086 4.320 0.000 0.000 0.287 237 A C 0.678 178.325 177.584 0.105 0.000 1.484 237 A CA 0.776 52.773 52.037 -0.067 0.000 0.813 237 A CB -2.020 16.607 19.000 -0.622 0.000 1.009 237 A HN 0.694 nan 8.150 nan 0.000 0.545 238 S N 0.052 115.877 115.700 0.209 0.000 2.549 238 S HA 0.480 4.950 4.470 0.000 0.000 0.279 238 S C -0.252 174.393 174.600 0.075 0.000 1.321 238 S CA -0.742 57.518 58.200 0.099 0.000 1.054 238 S CB 0.767 64.007 63.200 0.068 0.000 0.899 238 S HN 0.402 nan 8.310 nan 0.000 0.497 239 P HA 0.051 nan 4.420 nan 0.000 0.225 239 P C 0.471 177.674 177.300 -0.162 0.000 1.156 239 P CA 0.607 63.634 63.100 -0.121 0.000 0.787 239 P CB -0.263 31.354 31.700 -0.138 0.000 0.802 240 T N -2.533 111.948 114.554 -0.122 0.000 2.950 240 T HA 0.638 4.988 4.350 0.000 0.000 0.288 240 T C -0.614 174.006 174.700 -0.134 0.000 1.035 240 T CA -0.664 61.356 62.100 -0.133 0.000 1.028 240 T CB 1.683 70.500 68.868 -0.084 0.000 1.109 240 T HN -0.169 nan 8.240 nan 0.000 0.514 241 Q N 0.487 120.193 119.800 -0.156 0.000 2.323 241 Q HA 0.493 4.833 4.340 0.000 0.000 0.271 241 Q C -1.879 174.111 176.000 -0.016 0.000 1.048 241 Q CA -0.738 54.994 55.803 -0.119 0.000 0.792 241 Q CB 1.991 30.575 28.738 -0.256 0.000 1.280 241 Q HN 0.775 nan 8.270 nan 0.000 0.441 242 Y N 1.587 121.829 120.300 -0.097 0.000 2.369 242 Y HA 0.364 4.914 4.550 0.000 0.000 0.337 242 Y C 0.001 175.862 175.900 -0.064 0.000 0.961 242 Y CA -0.190 57.859 58.100 -0.084 0.000 1.186 242 Y CB 0.982 39.381 38.460 -0.101 0.000 1.139 242 Y HN 0.777 nan 8.280 nan 0.000 0.494 243 E N 3.659 123.523 120.200 -0.560 0.000 2.514 243 E HA 0.297 4.647 4.350 0.000 0.000 0.215 243 E C 0.178 176.469 176.600 -0.516 0.000 0.946 243 E CA -0.132 56.013 56.400 -0.424 0.000 1.038 243 E CB 0.658 30.243 29.700 -0.192 0.000 1.069 243 E HN 0.654 nan 8.360 nan 0.000 0.503 244 A N 1.067 123.435 122.820 -0.753 0.000 2.522 244 A HA 0.376 4.696 4.320 0.000 0.000 0.256 244 A C 1.317 178.671 177.584 -0.383 0.000 1.086 244 A CA 0.983 52.744 52.037 -0.459 0.000 0.763 244 A CB -0.502 18.326 19.000 -0.287 0.000 1.024 244 A HN 0.371 nan 8.150 nan 0.000 0.502 245 G N 1.579 110.276 108.800 -0.172 0.000 2.176 245 G HA2 0.143 4.103 3.960 0.000 0.000 0.253 245 G HA3 0.143 4.103 3.960 0.000 0.000 0.253 245 G C 1.603 176.462 174.900 -0.068 0.000 0.979 245 G CA 0.771 45.827 45.100 -0.073 0.000 0.641 245 G HN 2.774 nan 8.290 nan 0.000 0.530 246 G N -0.255 108.473 108.800 -0.119 0.000 2.295 246 G HA2 -0.291 3.669 3.960 0.000 0.000 0.287 246 G HA3 -0.291 3.669 3.960 0.000 0.000 0.287 246 G C 0.883 175.760 174.900 -0.039 0.000 1.055 246 G CA 1.545 46.594 45.100 -0.086 0.000 0.922 246 G HN 0.911 nan 8.290 nan 0.000 0.503 247 K N -1.433 118.984 120.400 0.028 0.000 2.262 247 K HA 0.247 4.567 4.320 0.000 0.000 0.200 247 K C 0.896 177.705 176.600 0.349 0.000 1.049 247 K CA 0.881 57.283 56.287 0.192 0.000 0.979 247 K CB 0.670 33.287 32.500 0.194 0.000 0.773 247 K HN 0.342 nan 8.250 nan 0.000 0.474 248 V N 2.108 122.161 119.914 0.230 0.000 2.555 248 V HA 0.327 4.448 4.120 0.000 0.000 0.302 248 V C -0.497 175.751 176.094 0.256 0.000 1.038 248 V CA -0.958 61.512 62.300 0.283 0.000 0.887 248 V CB 2.114 34.031 31.823 0.156 0.000 0.991 248 V HN 0.113 nan 8.190 nan 0.000 0.434 249 I N 4.072 124.822 120.570 0.301 0.000 2.336 249 I HA 0.444 4.614 4.170 0.000 0.000 0.292 249 I C -0.367 175.807 176.117 0.095 0.000 0.991 249 I CA -0.277 61.152 61.300 0.215 0.000 1.227 249 I CB 0.854 39.029 38.000 0.291 0.000 1.366 249 I HN 0.600 nan 8.210 nan 0.000 0.466 250 N N 8.930 127.708 118.700 0.131 0.000 2.546 250 N HA 0.420 5.160 4.740 0.000 0.000 0.238 250 N C -0.899 174.765 175.510 0.258 0.000 0.984 250 N CA -0.203 52.950 53.050 0.172 0.000 0.935 250 N CB 1.463 40.079 38.487 0.216 0.000 1.122 250 N HN 0.504 nan 8.380 nan 0.000 0.510 251 I N 1.124 121.705 120.570 0.018 0.000 2.359 251 I HA 0.603 4.773 4.170 0.000 0.000 0.294 251 I C 0.912 176.831 176.117 -0.330 0.000 0.987 251 I CA -0.495 60.780 61.300 -0.043 0.000 1.225 251 I CB 1.792 39.740 38.000 -0.086 0.000 1.366 251 I HN 0.368 nan 8.210 nan 0.000 0.466 252 G N 4.200 112.547 108.800 -0.754 0.000 2.506 252 G HA2 0.445 4.406 3.960 0.000 0.000 0.292 252 G HA3 0.445 4.406 3.960 0.000 0.000 0.292 252 G C -2.061 172.335 174.900 -0.841 0.000 1.425 252 G CA -0.571 43.774 45.100 -1.259 0.000 0.788 252 G HN 0.227 nan 8.290 nan 0.000 0.490 253 Y N 0.990 121.073 120.300 -0.362 0.000 2.308 253 Y HA 0.306 4.856 4.550 0.000 0.000 0.329 253 Y C 1.929 177.944 175.900 0.192 0.000 1.111 253 Y CA -0.299 57.739 58.100 -0.104 0.000 1.179 253 Y CB 1.780 40.122 38.460 -0.197 0.000 1.201 253 Y HN 0.827 nan 8.280 nan 0.000 0.483 254 E N 0.591 121.013 120.200 0.369 0.000 2.268 254 E HA -0.193 4.157 4.350 0.000 0.000 0.195 254 E C 0.582 177.330 176.600 0.246 0.000 0.995 254 E CA 1.335 57.943 56.400 0.347 0.000 0.836 254 E CB -0.115 29.734 29.700 0.249 0.000 0.763 254 E HN 0.694 nan 8.360 nan 0.000 0.491 255 N N 1.238 120.062 118.700 0.208 0.000 2.322 255 N HA -0.067 4.673 4.740 0.000 0.000 0.194 255 N C -0.399 175.330 175.510 0.364 0.000 1.126 255 N CA 0.119 53.317 53.050 0.247 0.000 0.845 255 N CB 0.093 38.699 38.487 0.198 0.000 0.976 255 N HN 0.058 nan 8.380 nan 0.000 0.475 256 D N 2.311 122.910 120.400 0.332 0.000 2.339 256 D HA 0.158 4.798 4.640 0.000 0.000 0.241 256 D C -1.487 174.947 176.300 0.223 0.000 1.183 256 D CA -2.177 51.976 54.000 0.255 0.000 0.859 256 D CB 1.722 42.769 40.800 0.411 0.000 1.067 256 D HN 0.040 nan 8.370 nan 0.000 0.484 257 P HA -0.099 nan 4.420 nan 0.000 0.226 257 P C 1.346 178.608 177.300 -0.063 0.000 1.153 257 P CA 0.270 63.290 63.100 -0.132 0.000 0.777 257 P CB 0.523 31.848 31.700 -0.624 0.000 0.794 258 V N -0.664 119.023 119.914 -0.378 0.000 2.591 258 V HA -0.079 4.041 4.120 0.000 0.000 0.249 258 V C 1.376 177.450 176.094 -0.034 0.000 1.053 258 V CA 0.480 62.538 62.300 -0.402 0.000 1.068 258 V CB -1.231 30.035 31.823 -0.929 0.000 0.689 258 V HN -0.012 nan 8.190 nan 0.000 0.462 259 F N 2.337 122.288 119.950 0.002 0.000 2.533 259 F HA 0.313 4.840 4.527 0.000 0.000 0.378 259 F C 1.270 177.156 175.800 0.143 0.000 1.070 259 F CA -0.632 57.426 58.000 0.097 0.000 1.172 259 F CB -0.685 38.437 39.000 0.204 0.000 1.085 259 F HN 0.159 nan 8.300 nan 0.000 0.552 260 R N 2.346 122.625 120.500 -0.368 0.000 3.878 260 R HA -0.241 4.099 4.340 0.000 0.000 0.330 260 R C 1.214 177.258 176.300 -0.427 0.000 1.186 260 R CA 0.580 56.437 56.100 -0.405 0.000 0.885 260 R CB -2.113 27.935 30.300 -0.420 0.000 1.377 260 R HN 0.681 nan 8.270 nan 0.000 0.523 261 A N 0.572 123.059 122.820 -0.556 0.000 1.972 261 A HA 0.003 4.323 4.320 0.000 0.000 0.219 261 A C 1.073 178.354 177.584 -0.506 0.000 1.169 261 A CA 0.962 52.450 52.037 -0.916 0.000 0.635 261 A CB 0.044 18.747 19.000 -0.495 0.000 0.810 261 A HN 0.264 nan 8.150 nan 0.000 0.446 262 L N -0.494 120.534 121.223 -0.324 0.000 2.344 262 L HA 0.364 4.704 4.340 0.000 0.000 0.272 262 L C -0.612 176.157 176.870 -0.169 0.000 1.035 262 L CA -0.823 53.886 54.840 -0.218 0.000 0.807 262 L CB 1.241 43.188 42.059 -0.186 0.000 1.237 262 L HN 0.054 nan 8.230 nan 0.000 0.442 263 D N 1.215 121.561 120.400 -0.089 0.000 2.456 263 D HA 0.432 5.072 4.640 0.000 0.000 0.219 263 D C 0.683 176.955 176.300 -0.045 0.000 1.126 263 D CA 0.858 54.856 54.000 -0.003 0.000 0.890 263 D CB 0.728 41.561 40.800 0.055 0.000 1.025 263 D HN 0.708 nan 8.370 nan 0.000 0.511 264 G N 3.572 112.290 108.800 -0.137 0.000 2.950 264 G HA2 -0.344 3.616 3.960 0.000 0.000 0.299 264 G HA3 -0.344 3.616 3.960 0.000 0.000 0.299 264 G C 0.859 175.705 174.900 -0.090 0.000 1.310 264 G CA 0.901 45.941 45.100 -0.102 0.000 0.994 264 G HN 0.913 nan 8.290 nan 0.000 0.575 265 T N -2.202 112.319 114.554 -0.054 0.000 3.111 265 T HA 0.626 4.976 4.350 0.000 0.000 0.284 265 T C 0.479 175.142 174.700 -0.063 0.000 0.983 265 T CA 1.094 63.161 62.100 -0.055 0.000 0.900 265 T CB 0.586 69.443 68.868 -0.019 0.000 1.132 265 T HN 0.858 nan 8.240 nan 0.000 0.531 266 S N 2.036 117.699 115.700 -0.060 0.000 2.525 266 S HA 0.615 5.085 4.470 0.000 0.000 0.278 266 S C -0.396 174.152 174.600 -0.087 0.000 1.234 266 S CA -0.741 57.425 58.200 -0.057 0.000 1.058 266 S CB 1.236 64.419 63.200 -0.027 0.000 0.983 266 S HN 0.479 nan 8.310 nan 0.000 0.495 267 L N 4.645 125.805 121.223 -0.105 0.000 2.319 267 L HA 0.482 4.823 4.340 0.000 0.000 0.280 267 L C 0.422 177.256 176.870 -0.060 0.000 1.099 267 L CA 0.537 55.298 54.840 -0.133 0.000 0.828 267 L CB 0.349 42.287 42.059 -0.201 0.000 1.150 267 L HN 0.835 nan 8.230 nan 0.000 0.442 268 T N 1.293 115.822 114.554 -0.041 0.000 2.888 268 T HA 0.327 4.677 4.350 0.000 0.000 0.288 268 T C 0.763 175.480 174.700 0.028 0.000 1.063 268 T CA -0.714 61.386 62.100 0.001 0.000 1.010 268 T CB 0.818 69.691 68.868 0.009 0.000 1.214 268 T HN 0.473 nan 8.240 nan 0.000 0.533 269 L N 1.352 122.602 121.223 0.045 0.000 2.012 269 L HA 0.153 4.493 4.340 0.000 0.000 0.210 269 L C -0.846 176.077 176.870 0.089 0.000 1.073 269 L CA 1.910 56.789 54.840 0.066 0.000 0.748 269 L CB -1.511 40.584 42.059 0.059 0.000 0.891 269 L HN 0.581 nan 8.230 nan 0.000 0.431 270 P HA -0.106 nan 4.420 nan 0.000 0.221 270 P C 1.717 179.151 177.300 0.224 0.000 1.145 270 P CA 1.306 64.495 63.100 0.148 0.000 0.795 270 P CB -0.076 31.704 31.700 0.134 0.000 0.775 271 S N -0.520 115.243 115.700 0.106 0.000 2.402 271 S HA -0.106 4.364 4.470 0.000 0.000 0.233 271 S C 1.522 176.209 174.600 0.147 0.000 1.030 271 S CA 1.027 59.242 58.200 0.024 0.000 1.003 271 S CB -0.810 62.338 63.200 -0.086 0.000 0.813 271 S HN 0.230 nan 8.310 nan 0.000 0.477 272 L N 0.174 121.496 121.223 0.165 0.000 2.592 272 L HA 0.288 4.628 4.340 0.000 0.000 0.227 272 L C 1.317 178.300 176.870 0.187 0.000 1.127 272 L CA -0.055 54.889 54.840 0.173 0.000 0.884 272 L CB -0.133 42.020 42.059 0.156 0.000 1.065 272 L HN 0.334 nan 8.230 nan 0.000 0.457 273 G N -0.599 108.344 108.800 0.238 0.000 3.310 273 G HA2 0.389 4.350 3.960 0.000 0.000 0.174 273 G HA3 0.389 4.350 3.960 0.000 0.000 0.174 273 G C -0.785 174.298 174.900 0.306 0.000 1.097 273 G CA -0.267 44.981 45.100 0.246 0.000 0.795 273 G HN -0.255 nan 8.290 nan 0.000 0.670 274 V N 2.547 122.585 119.914 0.206 0.000 2.508 274 V HA 0.313 4.433 4.120 0.000 0.000 0.281 274 V C -0.341 175.745 176.094 -0.015 0.000 1.041 274 V CA -0.144 62.151 62.300 -0.008 0.000 1.016 274 V CB 0.574 32.330 31.823 -0.112 0.000 0.984 274 V HN 0.743 nan 8.190 nan 0.000 0.478 275 H N 1.862 120.990 119.070 0.096 0.000 2.380 275 H HA 0.380 4.937 4.556 0.000 0.000 0.231 275 H C -0.558 174.779 175.328 0.015 0.000 1.415 275 H CA -0.546 55.532 56.048 0.049 0.000 1.433 275 H CB 0.707 30.504 29.762 0.058 0.000 1.544 275 H HN 0.601 nan 8.280 nan 0.000 0.503 276 D N 2.054 122.466 120.400 0.020 0.000 2.424 276 D HA 0.205 4.845 4.640 0.000 0.000 0.220 276 D C 0.731 177.024 176.300 -0.012 0.000 1.150 276 D CA -0.265 53.738 54.000 0.006 0.000 0.831 276 D CB 0.329 41.109 40.800 -0.033 0.000 0.981 276 D HN 0.667 nan 8.370 nan 0.000 0.500 277 A N 1.724 124.520 122.820 -0.040 0.000 2.520 277 A HA 0.352 4.672 4.320 0.000 0.000 0.245 277 A C -2.106 175.357 177.584 -0.202 0.000 1.072 277 A CA -0.823 51.146 52.037 -0.113 0.000 0.761 277 A CB -0.055 18.859 19.000 -0.144 0.000 1.004 277 A HN 0.190 nan 8.150 nan 0.000 0.499 278 P HA 0.173 nan 4.420 nan 0.000 0.276 278 P C -0.689 176.478 177.300 -0.222 0.000 1.230 278 P CA 0.251 63.283 63.100 -0.112 0.000 0.776 278 P CB 0.554 32.237 31.700 -0.029 0.000 0.888 279 H N 1.222 120.283 119.070 -0.016 0.000 2.479 279 H HA 0.133 4.690 4.556 0.000 0.000 0.335 279 H C 1.497 176.823 175.328 -0.004 0.000 1.142 279 H CA -0.033 56.000 56.048 -0.025 0.000 1.234 279 H CB 1.629 31.357 29.762 -0.057 0.000 1.503 279 H HN 0.412 nan 8.280 nan 0.000 0.510 280 T N -0.998 113.628 114.554 0.120 0.000 2.833 280 T HA -0.188 4.162 4.350 0.000 0.000 0.269 280 T C 1.866 176.607 174.700 0.069 0.000 1.054 280 T CA 1.456 63.593 62.100 0.063 0.000 1.135 280 T CB -0.218 68.666 68.868 0.026 0.000 0.869 280 T HN 0.512 nan 8.240 nan 0.000 0.466 281 S N 1.046 116.791 115.700 0.076 0.000 2.562 281 S HA 0.557 5.028 4.470 0.000 0.000 0.221 281 S C 0.834 175.511 174.600 0.128 0.000 0.975 281 S CA -0.246 57.999 58.200 0.076 0.000 0.918 281 S CB -0.329 62.894 63.200 0.038 0.000 0.772 281 S HN 0.835 nan 8.310 nan 0.000 0.531 282 A N 2.152 125.065 122.820 0.156 0.000 2.312 282 A HA 0.635 4.955 4.320 0.000 0.000 0.328 282 A C 0.362 178.092 177.584 0.244 0.000 1.158 282 A CA -0.494 51.685 52.037 0.237 0.000 0.821 282 A CB 0.627 19.751 19.000 0.206 0.000 1.170 282 A HN 0.466 nan 8.150 nan 0.000 0.490 283 T N 0.421 115.165 114.554 0.316 0.000 2.776 283 T HA 0.176 4.526 4.350 0.000 0.000 0.292 283 T C 0.278 175.165 174.700 0.312 0.000 0.921 283 T CA -0.562 61.688 62.100 0.250 0.000 1.038 283 T CB -0.090 68.916 68.868 0.231 0.000 0.910 283 T HN 0.543 nan 8.240 nan 0.000 0.536 284 N N 3.124 121.956 118.700 0.220 0.000 2.412 284 N HA 0.008 4.749 4.740 0.000 0.000 0.184 284 N C 0.139 175.777 175.510 0.214 0.000 1.101 284 N CA 0.112 53.296 53.050 0.223 0.000 0.881 284 N CB 0.260 38.830 38.487 0.138 0.000 0.969 284 N HN 0.613 nan 8.380 nan 0.000 0.459 285 N N 0.621 119.420 118.700 0.165 0.000 2.536 285 N HA 0.240 4.980 4.740 0.000 0.000 0.286 285 N C -0.653 174.887 175.510 0.051 0.000 1.577 285 N CA -0.050 53.069 53.050 0.116 0.000 0.883 285 N CB 1.374 39.897 38.487 0.061 0.000 1.390 285 N HN 0.113 nan 8.380 nan 0.000 0.491 286 I N 1.080 121.717 120.570 0.111 0.000 2.315 286 I HA 0.286 4.456 4.170 0.000 0.000 0.291 286 I C 0.117 176.347 176.117 0.187 0.000 1.006 286 I CA -0.839 60.528 61.300 0.112 0.000 1.265 286 I CB 1.529 39.577 38.000 0.079 0.000 1.387 286 I HN -0.325 nan 8.210 nan 0.000 0.475 287 V N 5.661 125.634 119.914 0.099 0.000 2.407 287 V HA 0.179 4.299 4.120 0.000 0.000 0.278 287 V C 0.327 176.298 176.094 -0.205 0.000 1.037 287 V CA -0.652 61.605 62.300 -0.071 0.000 0.900 287 V CB 1.542 33.257 31.823 -0.180 0.000 0.983 287 V HN 0.666 nan 8.190 nan 0.000 0.459 288 N N 4.239 122.590 118.700 -0.582 0.000 2.555 288 N HA 0.098 4.839 4.740 0.000 0.000 0.244 288 N C -0.714 174.405 175.510 -0.651 0.000 1.114 288 N CA -0.286 52.168 53.050 -0.994 0.000 0.963 288 N CB 0.034 37.542 38.487 -1.632 0.000 1.276 288 N HN 0.567 nan 8.380 nan 0.000 0.510 289 F N 4.274 123.937 119.950 -0.479 0.000 2.566 289 F HA 0.189 4.716 4.527 0.000 0.000 0.349 289 F C 0.237 175.963 175.800 -0.122 0.000 1.245 289 F CA -0.667 57.178 58.000 -0.259 0.000 1.169 289 F CB -0.284 38.665 39.000 -0.086 0.000 1.470 289 F HN 0.471 nan 8.300 nan 0.000 0.634 290 N N 0.932 119.480 118.700 -0.253 0.000 2.815 290 N HA 0.245 4.985 4.740 0.000 0.000 0.315 290 N C 0.376 175.890 175.510 0.007 0.000 1.320 290 N CA -0.734 52.248 53.050 -0.114 0.000 0.846 290 N CB 0.332 38.512 38.487 -0.512 0.000 1.344 290 N HN 0.076 nan 8.380 nan 0.000 0.593 291 D N -1.616 118.915 120.400 0.219 0.000 2.178 291 D HA -0.186 4.454 4.640 0.000 0.000 0.201 291 D C 1.294 177.727 176.300 0.222 0.000 0.980 291 D CA 1.240 55.399 54.000 0.266 0.000 0.842 291 D CB -0.345 40.712 40.800 0.427 0.000 0.948 291 D HN 0.626 nan 8.370 nan 0.000 0.472 292 H N -0.697 118.369 119.070 -0.007 0.000 2.326 292 H HA -0.161 4.396 4.556 0.000 0.000 0.301 292 H C 1.980 177.319 175.328 0.019 0.000 1.081 292 H CA 1.211 57.236 56.048 -0.037 0.000 1.334 292 H CB -0.355 29.224 29.762 -0.306 0.000 1.385 292 H HN 0.198 nan 8.280 nan 0.000 0.504 293 Y N 1.161 121.398 120.300 -0.105 0.000 2.165 293 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 293 Y C 2.670 178.368 175.900 -0.336 0.000 1.155 293 Y CA 1.955 59.923 58.100 -0.220 0.000 1.164 293 Y CB -0.515 37.732 38.460 -0.354 0.000 0.978 293 Y HN 0.289 nan 8.280 nan 0.000 0.513 294 A N -1.011 121.619 122.820 -0.317 0.000 2.066 294 A HA -0.024 4.296 4.320 0.000 0.000 0.218 294 A C 1.464 179.002 177.584 -0.077 0.000 1.157 294 A CA 0.911 52.785 52.037 -0.272 0.000 0.670 294 A CB -0.734 18.199 19.000 -0.113 0.000 0.804 294 A HN 0.307 nan 8.150 nan 0.000 0.453 295 S N 0.289 115.973 115.700 -0.028 0.000 2.416 295 S HA 0.235 4.705 4.470 0.000 0.000 0.287 295 S C 0.329 174.927 174.600 -0.003 0.000 1.139 295 S CA -0.626 57.612 58.200 0.063 0.000 1.058 295 S CB 0.192 63.557 63.200 0.275 0.000 0.967 295 S HN 0.352 nan 8.310 nan 0.000 0.495 296 D N 4.693 125.087 120.400 -0.009 0.000 2.123 296 D HA -0.090 4.551 4.640 0.000 0.000 0.196 296 D C 2.129 178.419 176.300 -0.017 0.000 0.992 296 D CA 1.633 55.619 54.000 -0.023 0.000 0.833 296 D CB -0.394 40.398 40.800 -0.012 0.000 0.954 296 D HN 0.684 nan 8.370 nan 0.000 0.455 297 A N 0.133 122.933 122.820 -0.033 0.000 1.877 297 A HA -0.175 4.145 4.320 0.000 0.000 0.216 297 A C 2.235 179.772 177.584 -0.078 0.000 1.186 297 A CA 1.330 53.311 52.037 -0.093 0.000 0.620 297 A CB -1.331 17.559 19.000 -0.182 0.000 0.822 297 A HN 0.333 nan 8.150 nan 0.000 0.443 298 W N 0.365 121.637 121.300 -0.047 0.000 2.342 298 W HA -0.102 4.558 4.660 0.000 0.000 0.297 298 W C 1.710 178.189 176.519 -0.066 0.000 1.213 298 W CA 1.002 58.316 57.345 -0.051 0.000 1.251 298 W CB -0.083 29.272 29.460 -0.176 0.000 1.136 298 W HN 0.329 nan 8.180 nan 0.000 0.526 299 N N 0.419 119.184 118.700 0.108 0.000 2.449 299 N HA 0.030 4.770 4.740 0.000 0.000 0.191 299 N C 1.276 176.835 175.510 0.082 0.000 1.161 299 N CA 0.558 53.654 53.050 0.076 0.000 0.863 299 N CB -0.142 38.332 38.487 -0.022 0.000 0.980 299 N HN 0.276 nan 8.380 nan 0.000 0.458 300 L N 0.225 121.492 121.223 0.073 0.000 2.376 300 L HA 0.060 4.401 4.340 0.000 0.000 0.219 300 L C 0.789 177.716 176.870 0.095 0.000 1.133 300 L CA 0.546 55.422 54.840 0.059 0.000 0.816 300 L CB -0.065 42.008 42.059 0.023 0.000 0.933 300 L HN 0.049 nan 8.230 nan 0.000 0.449 301 L N 0.636 121.951 121.223 0.153 0.000 2.399 301 L HA 0.301 4.641 4.340 0.000 0.000 0.266 301 L C -1.911 175.073 176.870 0.190 0.000 1.114 301 L CA -2.025 52.923 54.840 0.179 0.000 0.804 301 L CB 0.376 42.586 42.059 0.253 0.000 1.146 301 L HN -0.168 nan 8.230 nan 0.000 0.451 302 P HA -0.024 nan 4.420 nan 0.000 0.271 302 P C -0.741 176.691 177.300 0.221 0.000 1.216 302 P CA -0.120 63.087 63.100 0.178 0.000 0.771 302 P CB 0.377 32.161 31.700 0.139 0.000 0.864 303 F N 3.059 123.073 119.950 0.107 0.000 2.494 303 F HA 0.306 4.833 4.527 0.000 0.000 0.369 303 F C 0.365 176.215 175.800 0.083 0.000 1.098 303 F CA 1.001 59.061 58.000 0.100 0.000 1.154 303 F CB 0.253 39.290 39.000 0.062 0.000 1.103 303 F HN 0.299 nan 8.300 nan 0.000 0.549 304 S N 6.111 121.621 115.700 -0.315 0.000 2.542 304 S HA 0.245 4.715 4.470 0.000 0.000 0.276 304 S C 0.421 174.923 174.600 -0.163 0.000 1.148 304 S CA -0.880 57.239 58.200 -0.135 0.000 0.886 304 S CB 0.971 64.200 63.200 0.048 0.000 1.109 304 S HN 0.813 nan 8.310 nan 0.000 0.458 305 I N 3.892 124.432 120.570 -0.051 0.000 2.657 305 I HA -0.059 4.111 4.170 0.000 0.000 0.261 305 I C 0.986 177.310 176.117 0.345 0.000 1.212 305 I CA 1.302 62.653 61.300 0.085 0.000 1.453 305 I CB 0.016 38.064 38.000 0.080 0.000 1.092 305 I HN 0.713 nan 8.210 nan 0.000 0.452 306 L N -0.005 121.337 121.223 0.199 0.000 2.591 306 L HA 0.063 4.403 4.340 0.000 0.000 0.228 306 L C 0.448 177.396 176.870 0.129 0.000 1.133 306 L CA -0.023 54.917 54.840 0.168 0.000 0.880 306 L CB -0.501 41.633 42.059 0.125 0.000 1.033 306 L HN 0.200 nan 8.230 nan 0.000 0.450 307 N N 0.624 119.406 118.700 0.137 0.000 2.546 307 N HA 0.155 4.895 4.740 0.000 0.000 0.238 307 N C 1.021 176.623 175.510 0.154 0.000 0.984 307 N CA -0.258 52.864 53.050 0.120 0.000 0.935 307 N CB 0.664 39.214 38.487 0.104 0.000 1.122 307 N HN -0.107 nan 8.380 nan 0.000 0.510 308 I N 4.210 124.837 120.570 0.095 0.000 2.194 308 I HA -0.125 4.045 4.170 0.000 0.000 0.246 308 I C -0.720 175.470 176.117 0.120 0.000 1.093 308 I CA 0.968 62.287 61.300 0.032 0.000 1.355 308 I CB -2.121 35.843 38.000 -0.061 0.000 1.046 308 I HN 0.488 nan 8.210 nan 0.000 0.413 309 P HA -0.146 nan 4.420 nan 0.000 0.218 309 P C 1.755 178.907 177.300 -0.247 0.000 1.146 309 P CA 1.942 65.054 63.100 0.020 0.000 0.813 309 P CB -0.412 31.255 31.700 -0.055 0.000 0.778 310 T N -5.587 108.840 114.554 -0.212 0.000 2.929 310 T HA -0.164 4.186 4.350 0.000 0.000 0.271 310 T C 1.382 175.915 174.700 -0.277 0.000 1.085 310 T CA 0.547 62.384 62.100 -0.438 0.000 1.125 310 T CB -1.210 67.429 68.868 -0.381 0.000 0.874 310 T HN 0.050 nan 8.240 nan 0.000 0.494 311 W N 0.705 121.844 121.300 -0.269 0.000 2.699 311 W HA 0.324 4.984 4.660 0.000 0.000 0.249 311 W C 1.901 178.315 176.519 -0.176 0.000 1.280 311 W CA -0.560 56.693 57.345 -0.153 0.000 1.345 311 W CB -0.758 28.662 29.460 -0.067 0.000 1.128 311 W HN 0.257 nan 8.180 nan 0.000 0.642 312 L N 0.473 121.599 121.223 -0.162 0.000 2.043 312 L HA -0.270 4.070 4.340 0.000 0.000 0.212 312 L C 2.123 178.825 176.870 -0.281 0.000 1.075 312 L CA 2.150 56.779 54.840 -0.351 0.000 0.752 312 L CB -0.976 40.587 42.059 -0.826 0.000 0.891 312 L HN -0.234 nan 8.230 nan 0.000 0.432 313 S N -1.969 113.538 115.700 -0.321 0.000 2.547 313 S HA -0.156 4.314 4.470 0.000 0.000 0.235 313 S C 1.604 176.200 174.600 -0.008 0.000 0.980 313 S CA 0.941 58.927 58.200 -0.357 0.000 0.941 313 S CB -0.617 62.417 63.200 -0.277 0.000 0.763 313 S HN 0.698 nan 8.310 nan 0.000 0.532 314 H N 0.693 119.757 119.070 -0.011 0.000 2.562 314 H HA 0.355 4.911 4.556 0.000 0.000 0.267 314 H C 0.331 175.768 175.328 0.182 0.000 0.959 314 H CA -0.126 56.006 56.048 0.141 0.000 1.204 314 H CB -0.066 29.659 29.762 -0.062 0.000 1.430 314 H HN 0.221 nan 8.280 nan 0.000 0.545 315 L N 2.204 123.395 121.223 -0.054 0.000 2.490 315 L HA 0.044 4.384 4.340 0.000 0.000 0.274 315 L C -1.163 175.405 176.870 -0.504 0.000 1.201 315 L CA -1.179 53.416 54.840 -0.408 0.000 0.869 315 L CB 0.720 42.329 42.059 -0.750 0.000 1.123 315 L HN 0.210 nan 8.230 nan 0.000 0.484 316 P HA -0.214 nan 4.420 nan 0.000 0.218 316 P C 1.341 178.431 177.300 -0.349 0.000 1.148 316 P CA 1.298 63.946 63.100 -0.753 0.000 0.822 316 P CB 0.026 31.130 31.700 -0.995 0.000 0.784 317 F N -2.590 117.169 119.950 -0.319 0.000 2.234 317 F HA -0.070 4.457 4.527 0.000 0.000 0.299 317 F C 1.751 177.483 175.800 -0.115 0.000 1.087 317 F CA 0.883 58.741 58.000 -0.236 0.000 1.340 317 F CB -1.835 36.999 39.000 -0.277 0.000 1.031 317 F HN -0.229 nan 8.300 nan 0.000 0.500 318 F N -0.091 119.506 119.950 -0.588 0.000 2.186 318 F HA -0.083 4.444 4.527 0.000 0.000 0.299 318 F C 2.195 178.014 175.800 0.031 0.000 1.090 318 F CA 0.895 58.727 58.000 -0.281 0.000 1.307 318 F CB -1.345 37.366 39.000 -0.482 0.000 1.019 318 F HN -0.041 nan 8.300 nan 0.000 0.489 319 Y N -0.124 120.244 120.300 0.114 0.000 2.133 319 Y HA -0.235 4.315 4.550 0.000 0.000 0.287 319 Y C 2.751 178.609 175.900 -0.069 0.000 1.134 319 Y CA 1.828 59.936 58.100 0.013 0.000 1.133 319 Y CB -0.878 37.485 38.460 -0.161 0.000 0.987 319 Y HN -0.015 nan 8.280 nan 0.000 0.502 320 Q N 0.710 120.529 119.800 0.032 0.000 2.030 320 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 320 Q C 1.932 177.971 176.000 0.064 0.000 0.986 320 Q CA 2.129 57.916 55.803 -0.026 0.000 0.843 320 Q CB -0.603 28.113 28.738 -0.036 0.000 0.904 320 Q HN 0.561 nan 8.270 nan 0.000 0.420 321 D N -1.374 119.104 120.400 0.130 0.000 2.091 321 D HA -0.108 4.532 4.640 0.000 0.000 0.199 321 D C 1.769 178.184 176.300 0.191 0.000 0.980 321 D CA 1.369 55.467 54.000 0.162 0.000 0.831 321 D CB -0.063 40.864 40.800 0.212 0.000 0.987 321 D HN 0.385 nan 8.370 nan 0.000 0.460 322 G N 1.159 110.105 108.800 0.242 0.000 2.421 322 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 322 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 322 G C 1.983 177.029 174.900 0.243 0.000 1.171 322 G CA 0.364 45.625 45.100 0.267 0.000 0.775 322 G HN 0.300 nan 8.290 nan 0.000 0.543 323 L N 0.058 121.408 121.223 0.213 0.000 2.217 323 L HA 0.042 4.382 4.340 0.000 0.000 0.211 323 L C 2.934 180.007 176.870 0.338 0.000 1.107 323 L CA 0.257 55.261 54.840 0.274 0.000 0.783 323 L CB -0.300 41.916 42.059 0.263 0.000 0.919 323 L HN 0.130 nan 8.230 nan 0.000 0.442 324 M N -0.389 119.364 119.600 0.255 0.000 2.175 324 M HA -0.134 4.346 4.480 0.000 0.000 0.264 324 M C 2.316 178.722 176.300 0.176 0.000 1.063 324 M CA 1.563 56.998 55.300 0.225 0.000 1.119 324 M CB -0.958 31.728 32.600 0.143 0.000 1.377 324 M HN 0.185 nan 8.290 nan 0.000 0.415 325 R N -0.567 120.035 120.500 0.169 0.000 2.096 325 R HA -0.080 4.260 4.340 0.000 0.000 0.235 325 R C 2.232 178.623 176.300 0.152 0.000 1.127 325 R CA 1.027 57.215 56.100 0.147 0.000 0.968 325 R CB -0.385 30.006 30.300 0.152 0.000 0.861 325 R HN 0.198 nan 8.270 nan 0.000 0.440 326 V N 1.355 121.382 119.914 0.187 0.000 2.261 326 V HA -0.252 3.868 4.120 0.000 0.000 0.246 326 V C 2.215 178.407 176.094 0.163 0.000 1.047 326 V CA 1.664 64.066 62.300 0.170 0.000 1.015 326 V CB -0.484 31.454 31.823 0.192 0.000 0.642 326 V HN 0.257 nan 8.190 nan 0.000 0.446 327 L N 0.745 122.068 121.223 0.167 0.000 2.042 327 L HA -0.194 4.146 4.340 0.000 0.000 0.210 327 L C 1.794 178.561 176.870 -0.171 0.000 1.076 327 L CA 2.215 56.998 54.840 -0.095 0.000 0.749 327 L CB -0.793 41.284 42.059 0.030 0.000 0.893 327 L HN 0.404 nan 8.230 nan 0.000 0.432 328 N N -1.365 117.330 118.700 -0.009 0.000 2.322 328 N HA 0.018 4.758 4.740 0.000 0.000 0.194 328 N C 0.196 175.717 175.510 0.017 0.000 1.126 328 N CA 0.029 53.075 53.050 -0.008 0.000 0.845 328 N CB 0.150 38.652 38.487 0.025 0.000 0.976 328 N HN 0.234 nan 8.380 nan 0.000 0.475 329 S N 0.644 116.379 115.700 0.059 0.000 2.560 329 S HA -0.005 4.465 4.470 0.000 0.000 0.284 329 S C 1.259 175.862 174.600 0.005 0.000 1.327 329 S CA -0.249 57.992 58.200 0.068 0.000 1.055 329 S CB 0.778 64.068 63.200 0.148 0.000 0.868 329 S HN 0.215 nan 8.310 nan 0.000 0.506 330 E N 2.365 122.477 120.200 -0.147 0.000 2.219 330 E HA -0.157 4.193 4.350 0.000 0.000 0.198 330 E C 0.351 176.801 176.600 -0.250 0.000 0.998 330 E CA 1.337 57.558 56.400 -0.298 0.000 0.818 330 E CB -0.104 29.230 29.700 -0.610 0.000 0.741 330 E HN 0.795 nan 8.360 nan 0.000 0.477 331 F N -1.409 118.606 119.950 0.108 0.000 2.727 331 F HA 0.084 4.611 4.527 0.000 0.000 0.302 331 F C 1.491 177.256 175.800 -0.059 0.000 1.097 331 F CA -0.464 57.583 58.000 0.078 0.000 1.330 331 F CB -0.436 38.691 39.000 0.212 0.000 1.084 331 F HN 0.029 nan 8.300 nan 0.000 0.578 332 Y N 1.673 121.961 120.300 -0.020 0.000 2.151 332 Y HA -0.345 4.205 4.550 0.000 0.000 0.284 332 Y C 2.607 178.407 175.900 -0.167 0.000 1.166 332 Y CA 2.009 60.013 58.100 -0.161 0.000 1.163 332 Y CB -0.384 37.998 38.460 -0.130 0.000 0.974 332 Y HN 0.106 nan 8.280 nan 0.000 0.511 333 S N -0.742 114.971 115.700 0.022 0.000 2.595 333 S HA -0.080 4.390 4.470 0.000 0.000 0.235 333 S C 1.476 176.009 174.600 -0.110 0.000 0.974 333 S CA 1.055 59.248 58.200 -0.011 0.000 0.942 333 S CB -0.730 62.538 63.200 0.113 0.000 0.766 333 S HN 0.538 nan 8.310 nan 0.000 0.536 334 L N 1.751 122.837 121.223 -0.228 0.000 2.585 334 L HA 0.186 4.526 4.340 0.000 0.000 0.226 334 L C 1.234 177.646 176.870 -0.764 0.000 1.113 334 L CA 0.204 54.783 54.840 -0.436 0.000 0.876 334 L CB -0.326 41.587 42.059 -0.243 0.000 1.072 334 L HN 0.431 nan 8.230 nan 0.000 0.468 335 T N -3.073 111.019 114.554 -0.771 0.000 2.899 335 T HA 0.359 4.709 4.350 0.000 0.000 0.284 335 T C -0.324 174.050 174.700 -0.544 0.000 1.004 335 T CA -0.765 60.818 62.100 -0.862 0.000 1.043 335 T CB 1.931 70.117 68.868 -1.136 0.000 1.013 335 T HN -0.093 nan 8.240 nan 0.000 0.518 336 D N 0.027 120.205 120.400 -0.369 0.000 2.493 336 D HA 0.264 4.904 4.640 0.000 0.000 0.239 336 D C 0.953 177.140 176.300 -0.187 0.000 1.049 336 D CA -0.870 53.020 54.000 -0.182 0.000 1.008 336 D CB 2.311 43.102 40.800 -0.016 0.000 1.398 336 D HN 0.687 nan 8.370 nan 0.000 0.513 337 K N 0.037 120.379 120.400 -0.096 0.000 2.107 337 K HA -0.193 4.127 4.320 0.000 0.000 0.211 337 K C 0.240 176.828 176.600 -0.020 0.000 1.049 337 K CA 1.640 57.903 56.287 -0.040 0.000 0.927 337 K CB 0.155 32.670 32.500 0.025 0.000 0.714 337 K HN 0.269 nan 8.250 nan 0.000 0.452 338 D N 0.534 120.930 120.400 -0.006 0.000 2.424 338 D HA 0.084 4.724 4.640 0.000 0.000 0.220 338 D C -0.524 175.784 176.300 0.013 0.000 1.150 338 D CA 0.068 54.083 54.000 0.024 0.000 0.831 338 D CB 0.639 41.468 40.800 0.049 0.000 0.981 338 D HN 0.040 nan 8.370 nan 0.000 0.500 339 S N 0.514 116.191 115.700 -0.039 0.000 2.558 339 S HA 0.051 4.521 4.470 0.000 0.000 0.288 339 S C 0.619 175.223 174.600 0.007 0.000 1.318 339 S CA 0.168 58.365 58.200 -0.004 0.000 1.056 339 S CB 0.758 63.873 63.200 -0.142 0.000 0.853 339 S HN 0.096 nan 8.310 nan 0.000 0.505 340 T N 4.489 119.078 114.554 0.058 0.000 2.752 340 T HA 0.315 4.665 4.350 0.000 0.000 0.295 340 T C 0.096 174.839 174.700 0.071 0.000 0.923 340 T CA 0.122 62.190 62.100 -0.053 0.000 1.112 340 T CB -0.507 68.268 68.868 -0.156 0.000 0.884 340 T HN 0.379 nan 8.240 nan 0.000 0.525 341 I N 4.818 125.396 120.570 0.013 0.000 2.447 341 I HA 0.367 4.537 4.170 0.000 0.000 0.287 341 I C -0.492 175.666 176.117 0.067 0.000 1.023 341 I CA -1.014 60.334 61.300 0.078 0.000 1.083 341 I CB 1.706 39.708 38.000 0.004 0.000 1.245 341 I HN 0.348 nan 8.210 nan 0.000 0.434 342 I N 7.128 127.755 120.570 0.095 0.000 2.312 342 I HA 0.296 4.466 4.170 0.000 0.000 0.290 342 I C 0.036 176.213 176.117 0.099 0.000 1.008 342 I CA -0.685 60.664 61.300 0.082 0.000 1.226 342 I CB 1.361 39.404 38.000 0.071 0.000 1.371 342 I HN 0.154 nan 8.210 nan 0.000 0.468 343 V N 5.118 125.093 119.914 0.101 0.000 2.350 343 V HA 0.205 4.325 4.120 0.000 0.000 0.276 343 V C 0.774 176.934 176.094 0.111 0.000 1.028 343 V CA -0.611 61.762 62.300 0.122 0.000 0.860 343 V CB 1.472 33.401 31.823 0.176 0.000 0.990 343 V HN 0.849 nan 8.190 nan 0.000 0.453 344 S N 4.695 120.467 115.700 0.120 0.000 2.481 344 S HA 0.169 4.639 4.470 0.000 0.000 0.282 344 S C 0.550 175.273 174.600 0.204 0.000 1.243 344 S CA -0.188 58.101 58.200 0.149 0.000 1.078 344 S CB -0.224 63.037 63.200 0.100 0.000 0.916 344 S HN 0.768 nan 8.310 nan 0.000 0.495 345 N N 4.814 123.657 118.700 0.239 0.000 2.588 345 N HA 0.248 4.988 4.740 0.000 0.000 0.298 345 N C -0.844 174.927 175.510 0.434 0.000 1.718 345 N CA -0.182 53.056 53.050 0.312 0.000 0.888 345 N CB 0.442 38.964 38.487 0.059 0.000 1.389 345 N HN 0.527 nan 8.380 nan 0.000 0.491 346 L N 0.750 122.203 121.223 0.383 0.000 2.453 346 L HA 0.298 4.638 4.340 0.000 0.000 0.261 346 L C 1.419 178.438 176.870 0.249 0.000 1.179 346 L CA -0.317 54.726 54.840 0.339 0.000 0.813 346 L CB 0.628 42.844 42.059 0.263 0.000 1.110 346 L HN 0.140 nan 8.230 nan 0.000 0.466 347 S N 0.236 115.929 115.700 -0.012 0.000 2.634 347 S HA 0.147 4.617 4.470 0.000 0.000 0.261 347 S C 0.785 175.377 174.600 -0.013 0.000 1.271 347 S CA -0.683 57.369 58.200 -0.246 0.000 0.985 347 S CB 0.679 63.541 63.200 -0.563 0.000 0.968 347 S HN 0.594 nan 8.310 nan 0.000 0.568 348 N N 0.236 118.936 118.700 0.000 0.000 2.381 348 N HA -0.043 4.697 4.740 0.000 0.000 0.182 348 N C 1.533 177.048 175.510 0.009 0.000 1.025 348 N CA 0.713 53.778 53.050 0.025 0.000 0.888 348 N CB -0.819 37.685 38.487 0.029 0.000 0.965 348 N HN 0.447 nan 8.380 nan 0.000 0.438 349 V N 0.424 120.335 119.914 -0.005 0.000 2.548 349 V HA -0.114 4.006 4.120 0.000 0.000 0.249 349 V C 2.133 178.246 176.094 0.031 0.000 1.055 349 V CA 2.065 64.374 62.300 0.015 0.000 1.065 349 V CB -0.625 31.212 31.823 0.024 0.000 0.681 349 V HN 0.523 nan 8.190 nan 0.000 0.462 350 T N -3.129 111.451 114.554 0.042 0.000 2.971 350 T HA 0.069 4.419 4.350 0.000 0.000 0.252 350 T C 1.792 176.521 174.700 0.049 0.000 1.022 350 T CA 0.091 62.231 62.100 0.067 0.000 0.980 350 T CB -0.041 68.899 68.868 0.119 0.000 1.044 350 T HN 0.276 nan 8.240 nan 0.000 0.501 351 R N 1.319 121.842 120.500 0.038 0.000 2.127 351 R HA 0.025 4.365 4.340 0.000 0.000 0.238 351 R C 2.343 178.603 176.300 -0.066 0.000 1.134 351 R CA 1.605 57.713 56.100 0.014 0.000 0.975 351 R CB -0.705 29.614 30.300 0.031 0.000 0.865 351 R HN 0.499 nan 8.270 nan 0.000 0.447 352 G N -0.515 108.248 108.800 -0.062 0.000 2.985 352 G HA2 -0.126 3.834 3.960 0.000 0.000 0.209 352 G HA3 -0.126 3.834 3.960 0.000 0.000 0.209 352 G C 0.259 175.080 174.900 -0.132 0.000 1.165 352 G CA 0.337 45.374 45.100 -0.105 0.000 0.776 352 G HN 0.623 nan 8.290 nan 0.000 0.541 353 N N -1.816 116.821 118.700 -0.105 0.000 2.167 353 N HA 0.134 4.875 4.740 0.000 0.000 0.234 353 N C -0.328 175.149 175.510 -0.056 0.000 1.312 353 N CA -0.203 52.799 53.050 -0.080 0.000 0.861 353 N CB 0.756 39.239 38.487 -0.006 0.000 1.217 353 N HN -0.101 nan 8.380 nan 0.000 0.504 354 T N 0.474 114.972 114.554 -0.094 0.000 2.840 354 T HA 0.284 4.634 4.350 0.000 0.000 0.287 354 T C -1.251 173.408 174.700 -0.069 0.000 0.991 354 T CA -0.388 61.735 62.100 0.038 0.000 0.964 354 T CB 0.771 69.744 68.868 0.175 0.000 0.954 354 T HN 0.142 nan 8.240 nan 0.000 0.438 355 W N 2.617 123.964 121.300 0.079 0.000 2.304 355 W HA 0.437 5.097 4.660 0.000 0.000 0.313 355 W C -0.008 176.440 176.519 -0.118 0.000 1.323 355 W CA -0.663 56.677 57.345 -0.009 0.000 1.223 355 W CB 0.469 29.927 29.460 -0.004 0.000 1.237 355 W HN 0.311 nan 8.180 nan 0.000 0.535 356 V N 5.082 124.915 119.914 -0.135 0.000 2.427 356 V HA 0.178 4.298 4.120 0.000 0.000 0.268 356 V C 0.170 176.060 176.094 -0.341 0.000 1.046 356 V CA -0.300 61.582 62.300 -0.696 0.000 0.970 356 V CB -0.280 31.230 31.823 -0.520 0.000 1.001 356 V HN 0.627 nan 8.190 nan 0.000 0.476 357 E N 2.489 122.471 120.200 -0.364 0.000 2.430 357 E HA 0.354 4.705 4.350 0.000 0.000 0.279 357 E C -1.409 175.304 176.600 0.187 0.000 1.003 357 E CA -1.011 55.398 56.400 0.015 0.000 0.801 357 E CB 1.630 31.399 29.700 0.115 0.000 1.313 357 E HN 0.332 nan 8.360 nan 0.000 0.459 358 D N 1.823 122.345 120.400 0.202 0.000 2.455 358 D HA 0.130 4.770 4.640 0.000 0.000 0.234 358 D C 0.609 177.096 176.300 0.312 0.000 1.224 358 D CA -0.055 54.126 54.000 0.301 0.000 0.999 358 D CB 0.199 41.155 40.800 0.259 0.000 1.072 358 D HN 0.518 nan 8.370 nan 0.000 0.514 359 L N 2.767 124.237 121.223 0.411 0.000 2.376 359 L HA -0.022 4.319 4.340 0.000 0.000 0.219 359 L C 1.264 178.235 176.870 0.168 0.000 1.133 359 L CA 0.193 55.182 54.840 0.247 0.000 0.816 359 L CB -0.610 41.544 42.059 0.159 0.000 0.933 359 L HN 0.526 nan 8.230 nan 0.000 0.449 360 N N 0.220 119.081 118.700 0.269 0.000 2.714 360 N HA -0.233 4.507 4.740 0.000 0.000 0.250 360 N C 0.399 175.910 175.510 0.002 0.000 1.117 360 N CA 0.190 53.273 53.050 0.054 0.000 0.719 360 N CB -0.445 37.981 38.487 -0.102 0.000 1.081 360 N HN 0.259 nan 8.380 nan 0.000 0.557 361 R N 0.805 121.334 120.500 0.048 0.000 2.537 361 R HA 0.057 4.397 4.340 0.000 0.000 0.280 361 R C 0.105 176.356 176.300 -0.081 0.000 1.058 361 R CA 0.531 56.567 56.100 -0.108 0.000 1.057 361 R CB 0.105 30.164 30.300 -0.401 0.000 0.973 361 R HN 0.415 nan 8.270 nan 0.000 0.438 362 N N 0.472 119.076 118.700 -0.160 0.000 2.714 362 N HA -0.285 4.455 4.740 0.000 0.000 0.252 362 N C -1.442 173.879 175.510 -0.315 0.000 1.014 362 N CA 0.628 53.497 53.050 -0.302 0.000 0.735 362 N CB -0.440 37.708 38.487 -0.565 0.000 0.924 362 N HN 0.676 nan 8.380 nan 0.000 0.540 363 A N -0.219 122.490 122.820 -0.185 0.000 2.608 363 A HA 0.474 4.794 4.320 0.000 0.000 0.292 363 A C -0.669 176.833 177.584 -0.137 0.000 1.066 363 A CA -0.825 51.127 52.037 -0.142 0.000 0.676 363 A CB 1.150 20.107 19.000 -0.072 0.000 1.277 363 A HN 0.207 nan 8.150 nan 0.000 0.413 364 E N 0.760 120.904 120.200 -0.093 0.000 2.418 364 E HA 0.270 4.620 4.350 0.000 0.000 0.261 364 E C -0.216 176.301 176.600 -0.137 0.000 1.070 364 E CA 0.179 56.532 56.400 -0.078 0.000 0.931 364 E CB 0.384 30.067 29.700 -0.028 0.000 0.954 364 E HN 0.569 nan 8.360 nan 0.000 0.439 365 T N 2.529 117.023 114.554 -0.099 0.000 2.871 365 T HA -0.014 4.337 4.350 0.000 0.000 0.296 365 T C -0.066 174.613 174.700 -0.034 0.000 0.998 365 T CA 0.279 62.315 62.100 -0.106 0.000 1.162 365 T CB -0.100 68.746 68.868 -0.035 0.000 0.947 365 T HN 0.303 nan 8.240 nan 0.000 0.536 366 H N 1.099 120.200 119.070 0.052 0.000 2.679 366 H HA 0.456 5.012 4.556 0.000 0.000 0.369 366 H C 0.870 176.231 175.328 0.055 0.000 1.178 366 H CA -0.433 55.652 56.048 0.061 0.000 1.419 366 H CB 0.673 30.481 29.762 0.078 0.000 1.458 366 H HN 0.704 nan 8.280 nan 0.000 0.605 367 S N 0.758 116.577 115.700 0.199 0.000 2.671 367 S HA 0.703 5.173 4.470 0.000 0.000 0.277 367 S C 0.035 174.701 174.600 0.110 0.000 1.165 367 S CA -0.329 57.947 58.200 0.126 0.000 0.822 367 S CB 1.852 65.109 63.200 0.095 0.000 1.150 367 S HN 1.260 nan 8.310 nan 0.000 0.479 368 G N 0.971 109.827 108.800 0.093 0.000 2.782 368 G HA2 0.022 3.982 3.960 0.000 0.000 0.228 368 G HA3 0.022 3.982 3.960 0.000 0.000 0.228 368 G C -2.904 172.044 174.900 0.080 0.000 1.372 368 G CA -0.378 44.779 45.100 0.094 0.000 0.862 368 G HN 0.904 nan 8.290 nan 0.000 0.547 369 P HA 0.446 nan 4.420 nan 0.000 0.272 369 P C -0.282 176.988 177.300 -0.049 0.000 1.230 369 P CA 0.108 63.211 63.100 0.004 0.000 0.788 369 P CB 0.829 32.543 31.700 0.024 0.000 0.949 370 T N 1.598 116.077 114.554 -0.126 0.000 2.807 370 T HA 0.504 4.854 4.350 0.000 0.000 0.279 370 T C -0.423 174.159 174.700 -0.196 0.000 0.993 370 T CA -0.080 61.980 62.100 -0.067 0.000 0.970 370 T CB 0.243 69.109 68.868 -0.003 0.000 0.950 370 T HN 0.124 nan 8.240 nan 0.000 0.441 371 F N 2.689 122.657 119.950 0.030 0.000 2.427 371 F HA 0.584 5.111 4.527 0.000 0.000 0.346 371 F C 0.332 176.171 175.800 0.066 0.000 1.120 371 F CA -1.064 56.963 58.000 0.045 0.000 1.033 371 F CB 0.979 39.973 39.000 -0.009 0.000 1.126 371 F HN 0.289 nan 8.300 nan 0.000 0.462 372 I N 5.285 126.000 120.570 0.242 0.000 2.410 372 I HA 0.330 4.500 4.170 0.000 0.000 0.286 372 I C -0.896 175.369 176.117 0.246 0.000 1.009 372 I CA -0.670 60.747 61.300 0.194 0.000 1.111 372 I CB 1.480 39.561 38.000 0.134 0.000 1.262 372 I HN 0.346 nan 8.210 nan 0.000 0.443 373 I N 5.520 126.216 120.570 0.210 0.000 2.307 373 I HA 0.348 4.519 4.170 0.000 0.000 0.289 373 I C 0.988 177.205 176.117 0.167 0.000 1.021 373 I CA -0.050 61.380 61.300 0.216 0.000 1.224 373 I CB 0.830 38.950 38.000 0.200 0.000 1.376 373 I HN 0.601 nan 8.210 nan 0.000 0.470 374 G N 4.866 113.769 108.800 0.171 0.000 2.570 374 G HA2 0.422 4.382 3.960 0.000 0.000 0.276 374 G HA3 0.422 4.382 3.960 0.000 0.000 0.276 374 G C 0.110 175.079 174.900 0.116 0.000 1.346 374 G CA -0.185 44.986 45.100 0.118 0.000 1.034 374 G HN 0.672 nan 8.290 nan 0.000 0.512 375 S N -1.975 113.780 115.700 0.093 0.000 2.739 375 S HA 0.371 4.841 4.470 0.000 0.000 0.306 375 S C 0.103 174.748 174.600 0.074 0.000 1.115 375 S CA -0.592 57.667 58.200 0.099 0.000 0.985 375 S CB 2.044 65.311 63.200 0.111 0.000 1.133 375 S HN 0.343 nan 8.310 nan 0.000 0.541 376 D N 0.710 121.149 120.400 0.066 0.000 2.363 376 D HA 0.220 4.861 4.640 0.000 0.000 0.226 376 D C 0.983 177.305 176.300 0.036 0.000 1.020 376 D CA 0.434 54.464 54.000 0.050 0.000 0.892 376 D CB -0.432 40.393 40.800 0.042 0.000 0.900 376 D HN 0.628 nan 8.370 nan 0.000 0.531 377 G N -0.055 108.767 108.800 0.035 0.000 2.568 377 G HA2 0.176 4.136 3.960 0.000 0.000 0.293 377 G HA3 0.176 4.136 3.960 0.000 0.000 0.293 377 G C 0.036 174.936 174.900 0.000 0.000 1.347 377 G CA -0.574 44.538 45.100 0.020 0.000 1.039 377 G HN -0.061 nan 8.290 nan 0.000 0.523 378 N N 1.501 120.190 118.700 -0.018 0.000 2.401 378 N HA 0.244 4.984 4.740 0.000 0.000 0.255 378 N C -0.835 174.615 175.510 -0.099 0.000 1.110 378 N CA 0.003 53.021 53.050 -0.053 0.000 0.949 378 N CB 1.000 39.458 38.487 -0.049 0.000 1.110 378 N HN 0.304 nan 8.380 nan 0.000 0.490 379 D N 1.437 121.749 120.400 -0.147 0.000 2.228 379 D HA 0.380 5.020 4.640 0.000 0.000 0.247 379 D C 0.088 176.177 176.300 -0.353 0.000 0.995 379 D CA -0.371 53.507 54.000 -0.204 0.000 0.903 379 D CB 1.979 42.681 40.800 -0.163 0.000 1.205 379 D HN 0.207 nan 8.370 nan 0.000 0.459 380 L N 2.009 122.971 121.223 -0.435 0.000 2.294 380 L HA 0.503 4.844 4.340 0.000 0.000 0.283 380 L C -0.284 176.403 176.870 -0.305 0.000 1.015 380 L CA -0.526 53.878 54.840 -0.727 0.000 0.831 380 L CB 0.969 42.159 42.059 -1.449 0.000 1.217 380 L HN 0.139 nan 8.230 nan 0.000 0.420 381 I N 3.945 124.497 120.570 -0.030 0.000 2.436 381 I HA 0.377 4.547 4.170 0.000 0.000 0.289 381 I C -0.354 175.989 176.117 0.377 0.000 1.010 381 I CA -0.482 60.909 61.300 0.153 0.000 1.098 381 I CB 2.191 40.227 38.000 0.059 0.000 1.266 381 I HN 0.509 nan 8.210 nan 0.000 0.434 382 K N 5.108 125.680 120.400 0.287 0.000 2.502 382 K HA 0.630 4.950 4.320 0.000 0.000 0.254 382 K C -0.331 176.316 176.600 0.078 0.000 0.947 382 K CA -0.450 55.912 56.287 0.124 0.000 0.834 382 K CB 1.772 34.241 32.500 -0.050 0.000 1.112 382 K HN 0.775 nan 8.250 nan 0.000 0.427 383 G N 1.878 110.721 108.800 0.072 0.000 2.476 383 G HA2 0.481 4.441 3.960 0.000 0.000 0.286 383 G HA3 0.481 4.441 3.960 0.000 0.000 0.286 383 G C 0.008 174.915 174.900 0.012 0.000 1.177 383 G CA -0.619 44.507 45.100 0.044 0.000 0.870 383 G HN 0.690 nan 8.290 nan 0.000 0.528 384 G N -0.696 108.113 108.800 0.014 0.000 2.510 384 G HA2 0.327 4.287 3.960 0.000 0.000 0.280 384 G HA3 0.327 4.287 3.960 0.000 0.000 0.280 384 G C 0.797 175.695 174.900 -0.002 0.000 1.386 384 G CA -0.592 44.514 45.100 0.010 0.000 1.047 384 G HN 0.529 nan 8.290 nan 0.000 0.527 385 K N -0.433 119.968 120.400 0.003 0.000 2.365 385 K HA 0.052 4.372 4.320 0.000 0.000 0.199 385 K C 1.588 178.190 176.600 0.004 0.000 1.045 385 K CA 0.495 56.780 56.287 -0.002 0.000 0.962 385 K CB 0.058 32.560 32.500 0.003 0.000 0.759 385 K HN 0.392 nan 8.250 nan 0.000 0.469 386 G N 1.045 109.852 108.800 0.013 0.000 2.509 386 G HA2 0.067 4.027 3.960 0.000 0.000 0.269 386 G HA3 0.067 4.027 3.960 0.000 0.000 0.269 386 G C -0.413 174.484 174.900 -0.006 0.000 1.416 386 G CA -0.674 44.439 45.100 0.022 0.000 1.052 386 G HN 0.073 nan 8.290 nan 0.000 0.542 387 N N 0.933 119.628 118.700 -0.008 0.000 2.444 387 N HA 0.355 5.095 4.740 0.000 0.000 0.271 387 N C -1.263 174.126 175.510 -0.201 0.000 1.069 387 N CA 0.004 53.002 53.050 -0.087 0.000 0.965 387 N CB 1.532 39.995 38.487 -0.039 0.000 1.092 387 N HN 0.352 nan 8.380 nan 0.000 0.476 388 D N 0.551 120.749 120.400 -0.337 0.000 2.575 388 D HA 0.351 4.991 4.640 0.000 0.000 0.236 388 D C -0.946 174.933 176.300 -0.701 0.000 1.075 388 D CA -0.328 53.455 54.000 -0.362 0.000 0.860 388 D CB 1.249 41.946 40.800 -0.172 0.000 1.475 388 D HN 0.351 nan 8.370 nan 0.000 0.474 389 Y N 1.026 121.008 120.300 -0.530 0.000 2.376 389 Y HA 0.425 4.975 4.550 0.000 0.000 0.326 389 Y C -0.592 175.111 175.900 -0.327 0.000 0.970 389 Y CA -0.861 56.794 58.100 -0.741 0.000 1.248 389 Y CB 0.898 38.570 38.460 -1.314 0.000 1.117 389 Y HN 0.064 nan 8.280 nan 0.000 0.476 390 L N 3.649 124.874 121.223 0.005 0.000 2.305 390 L HA 0.519 4.859 4.340 0.000 0.000 0.284 390 L C -0.307 176.827 176.870 0.440 0.000 1.013 390 L CA -0.612 54.375 54.840 0.245 0.000 0.819 390 L CB 1.948 44.143 42.059 0.227 0.000 1.227 390 L HN 0.579 nan 8.230 nan 0.000 0.417 391 E N 1.687 122.197 120.200 0.517 0.000 2.145 391 E HA 0.320 4.670 4.350 0.000 0.000 0.262 391 E C 0.597 177.443 176.600 0.411 0.000 0.883 391 E CA -0.325 56.349 56.400 0.456 0.000 0.748 391 E CB 1.789 31.726 29.700 0.395 0.000 1.140 391 E HN 0.752 nan 8.360 nan 0.000 0.417 392 G N 3.939 113.031 108.800 0.487 0.000 2.430 392 G HA2 -0.085 3.875 3.960 0.000 0.000 0.216 392 G HA3 -0.085 3.875 3.960 0.000 0.000 0.216 392 G C 0.522 175.537 174.900 0.191 0.000 1.146 392 G CA 0.384 45.709 45.100 0.375 0.000 0.793 392 G HN 0.717 nan 8.290 nan 0.000 0.537 393 R N -0.558 120.043 120.500 0.168 0.000 3.819 393 R HA -0.153 4.188 4.340 0.000 0.000 0.488 393 R C -0.609 175.745 176.300 0.090 0.000 0.241 393 R CA 0.866 57.029 56.100 0.105 0.000 1.530 393 R CB -1.393 28.963 30.300 0.094 0.000 1.019 393 R HN 0.294 nan 8.270 nan 0.000 0.557 394 D N 0.400 120.839 120.400 0.067 0.000 2.354 394 D HA 0.409 5.049 4.640 0.000 0.000 0.238 394 D C 0.847 177.177 176.300 0.050 0.000 1.250 394 D CA 1.632 55.665 54.000 0.055 0.000 0.911 394 D CB 0.088 40.913 40.800 0.043 0.000 1.163 394 D HN 0.803 nan 8.370 nan 0.000 0.456 395 G N 0.287 109.114 108.800 0.044 0.000 2.730 395 G HA2 -0.141 3.820 3.960 0.000 0.000 0.686 395 G HA3 -0.141 3.820 3.960 0.000 0.000 0.686 395 G C -1.186 173.737 174.900 0.039 0.000 1.343 395 G CA -0.803 44.316 45.100 0.033 0.000 0.826 395 G HN 0.442 nan 8.290 nan 0.000 0.582 396 D N 1.775 122.195 120.400 0.033 0.000 2.352 396 D HA 0.425 5.065 4.640 0.000 0.000 0.245 396 D C 0.031 176.321 176.300 -0.015 0.000 1.224 396 D CA 0.220 54.251 54.000 0.051 0.000 0.879 396 D CB 0.767 41.616 40.800 0.080 0.000 1.057 396 D HN 0.353 nan 8.370 nan 0.000 0.491 397 D N 1.728 122.100 120.400 -0.046 0.000 2.198 397 D HA 0.431 5.071 4.640 0.000 0.000 0.247 397 D C 0.412 176.541 176.300 -0.285 0.000 1.010 397 D CA -0.425 53.437 54.000 -0.231 0.000 0.880 397 D CB 2.122 42.727 40.800 -0.324 0.000 1.209 397 D HN 0.228 nan 8.370 nan 0.000 0.451 398 I N 1.463 121.793 120.570 -0.401 0.000 2.406 398 I HA 0.340 4.510 4.170 0.000 0.000 0.290 398 I C -0.711 175.244 176.117 -0.270 0.000 0.999 398 I CA -0.753 60.419 61.300 -0.213 0.000 1.124 398 I CB 1.058 39.017 38.000 -0.067 0.000 1.289 398 I HN 0.072 nan 8.210 nan 0.000 0.441 399 F N 4.711 124.731 119.950 0.116 0.000 2.480 399 F HA 0.652 5.179 4.527 0.000 0.000 0.329 399 F C 0.332 175.999 175.800 -0.222 0.000 1.091 399 F CA -0.629 57.424 58.000 0.087 0.000 0.972 399 F CB 1.581 40.683 39.000 0.170 0.000 1.150 399 F HN 0.268 nan 8.300 nan 0.000 0.467 400 R N 0.923 121.416 120.500 -0.011 0.000 2.807 400 R HA 0.495 4.835 4.340 0.000 0.000 0.276 400 R C -1.778 174.451 176.300 -0.118 0.000 0.979 400 R CA -1.044 54.851 56.100 -0.341 0.000 0.928 400 R CB 2.492 32.503 30.300 -0.482 0.000 1.191 400 R HN 0.647 nan 8.270 nan 0.000 0.471 401 D N 0.220 120.573 120.400 -0.078 0.000 2.977 401 D HA 0.204 4.844 4.640 0.000 0.000 0.220 401 D C -0.501 175.811 176.300 0.020 0.000 1.267 401 D CA -0.305 53.724 54.000 0.049 0.000 0.884 401 D CB 2.286 43.188 40.800 0.171 0.000 1.667 401 D HN 0.602 nan 8.370 nan 0.000 0.536 402 A N 1.962 124.773 122.820 -0.016 0.000 2.208 402 A HA 0.551 4.871 4.320 0.000 0.000 0.209 402 A C 1.012 178.583 177.584 -0.022 0.000 1.161 402 A CA 1.271 53.291 52.037 -0.028 0.000 0.782 402 A CB -0.006 18.971 19.000 -0.037 0.000 0.816 402 A HN 0.787 nan 8.150 nan 0.000 0.477 403 G N -3.700 105.085 108.800 -0.025 0.000 2.356 403 G HA2 0.539 4.499 3.960 0.000 0.000 0.288 403 G HA3 0.539 4.499 3.960 0.000 0.000 0.288 403 G C 0.336 175.183 174.900 -0.089 0.000 1.302 403 G CA 0.220 45.286 45.100 -0.057 0.000 0.887 403 G HN 2.023 nan 8.290 nan 0.000 0.521 404 G N -1.576 107.139 108.800 -0.142 0.000 2.632 404 G HA2 0.190 4.150 3.960 0.000 0.000 0.224 404 G HA3 0.190 4.150 3.960 0.000 0.000 0.224 404 G C -0.614 174.085 174.900 -0.336 0.000 1.341 404 G CA 0.184 45.200 45.100 -0.139 0.000 0.880 404 G HN 1.615 nan 8.290 nan 0.000 0.566 405 Y N 1.884 122.132 120.300 -0.086 0.000 2.328 405 Y HA 0.610 5.161 4.550 0.000 0.000 0.337 405 Y C 0.723 176.480 175.900 -0.238 0.000 0.966 405 Y CA -0.773 57.257 58.100 -0.117 0.000 1.136 405 Y CB 1.764 40.179 38.460 -0.074 0.000 1.170 405 Y HN 0.587 nan 8.280 nan 0.000 0.470 406 N N 3.808 122.404 118.700 -0.173 0.000 2.284 406 N HA 0.572 5.313 4.740 0.000 0.000 0.289 406 N C -1.679 173.615 175.510 -0.360 0.000 1.179 406 N CA -0.788 52.053 53.050 -0.349 0.000 0.774 406 N CB 2.790 41.126 38.487 -0.252 0.000 1.548 406 N HN 0.459 nan 8.380 nan 0.000 0.473 407 L N 1.702 122.627 121.223 -0.496 0.000 2.362 407 L HA 0.620 4.960 4.340 0.000 0.000 0.275 407 L C -0.557 176.208 176.870 -0.175 0.000 0.998 407 L CA -0.676 54.005 54.840 -0.265 0.000 0.820 407 L CB 1.813 43.802 42.059 -0.115 0.000 1.270 407 L HN 0.366 nan 8.230 nan 0.000 0.415 408 I N 2.548 123.045 120.570 -0.123 0.000 2.466 408 I HA 0.524 4.694 4.170 0.000 0.000 0.289 408 I C -0.164 175.894 176.117 -0.097 0.000 1.026 408 I CA -0.549 60.635 61.300 -0.193 0.000 1.078 408 I CB 2.189 39.911 38.000 -0.463 0.000 1.249 408 I HN 0.629 nan 8.210 nan 0.000 0.429 409 A N 4.141 126.972 122.820 0.019 0.000 2.316 409 A HA 0.589 4.909 4.320 0.000 0.000 0.324 409 A C 0.960 178.566 177.584 0.037 0.000 1.375 409 A CA -0.390 51.656 52.037 0.016 0.000 0.882 409 A CB 0.682 19.675 19.000 -0.012 0.000 1.152 409 A HN 0.956 nan 8.150 nan 0.000 0.512 410 G N 1.531 110.344 108.800 0.021 0.000 2.448 410 G HA2 0.379 4.339 3.960 0.000 0.000 0.218 410 G HA3 0.379 4.339 3.960 0.000 0.000 0.218 410 G C 1.159 176.185 174.900 0.210 0.000 1.135 410 G CA 0.846 46.084 45.100 0.229 0.000 0.784 410 G HN 2.087 nan 8.290 nan 0.000 0.543 411 G N 0.001 108.865 108.800 0.107 0.000 2.601 411 G HA2 -0.282 3.678 3.960 0.000 0.000 0.252 411 G HA3 -0.282 3.678 3.960 0.000 0.000 0.252 411 G C 0.111 175.055 174.900 0.073 0.000 1.294 411 G CA 0.108 45.255 45.100 0.078 0.000 0.912 411 G HN 0.628 nan 8.290 nan 0.000 0.574 412 K N 0.733 121.171 120.400 0.063 0.000 2.187 412 K HA 0.503 4.823 4.320 0.000 0.000 0.247 412 K C 0.914 177.557 176.600 0.073 0.000 1.019 412 K CA 0.751 57.073 56.287 0.059 0.000 0.893 412 K CB 0.118 32.647 32.500 0.048 0.000 1.025 412 K HN 2.328 nan 8.250 nan 0.000 0.500 413 G N 0.232 109.076 108.800 0.073 0.000 2.710 413 G HA2 -0.228 3.732 3.960 0.000 0.000 0.668 413 G HA3 -0.228 3.732 3.960 0.000 0.000 0.668 413 G C -1.222 173.751 174.900 0.121 0.000 1.320 413 G CA -0.717 44.438 45.100 0.093 0.000 0.860 413 G HN 0.795 nan 8.290 nan 0.000 0.538 414 H N 1.978 121.076 119.070 0.047 0.000 2.761 414 H HA 0.357 4.913 4.556 0.000 0.000 0.284 414 H C -0.180 175.191 175.328 0.070 0.000 1.105 414 H CA -0.260 55.820 56.048 0.053 0.000 1.352 414 H CB -0.129 29.655 29.762 0.037 0.000 1.423 414 H HN 0.472 nan 8.280 nan 0.000 0.464 415 N N 5.906 124.509 118.700 -0.162 0.000 2.370 415 N HA 0.349 5.089 4.740 0.000 0.000 0.303 415 N C -0.300 175.186 175.510 -0.039 0.000 1.103 415 N CA -0.543 52.509 53.050 0.004 0.000 0.848 415 N CB 2.487 41.092 38.487 0.198 0.000 1.235 415 N HN 0.527 nan 8.380 nan 0.000 0.496 416 I N 1.011 121.649 120.570 0.113 0.000 2.509 416 I HA 0.365 4.535 4.170 0.000 0.000 0.293 416 I C -0.996 175.309 176.117 0.314 0.000 1.020 416 I CA -0.870 60.518 61.300 0.147 0.000 1.088 416 I CB 1.943 40.014 38.000 0.117 0.000 1.267 416 I HN 0.346 nan 8.210 nan 0.000 0.430 417 F N 5.177 125.221 119.950 0.157 0.000 2.427 417 F HA 0.403 4.930 4.527 0.000 0.000 0.346 417 F C -0.413 175.464 175.800 0.128 0.000 1.120 417 F CA -0.389 57.714 58.000 0.171 0.000 1.033 417 F CB 1.016 40.065 39.000 0.082 0.000 1.126 417 F HN 0.345 nan 8.300 nan 0.000 0.462 418 D N 3.707 123.821 120.400 -0.477 0.000 2.414 418 D HA 0.139 4.780 4.640 0.000 0.000 0.232 418 D C 0.911 176.986 176.300 -0.375 0.000 1.070 418 D CA -0.183 53.671 54.000 -0.243 0.000 0.839 418 D CB 1.572 42.299 40.800 -0.123 0.000 1.079 418 D HN 0.653 nan 8.370 nan 0.000 0.521 419 T N 0.795 115.326 114.554 -0.038 0.000 3.055 419 T HA -0.094 4.256 4.350 0.000 0.000 0.265 419 T C 0.960 175.649 174.700 -0.019 0.000 1.111 419 T CA 0.638 62.775 62.100 0.063 0.000 1.118 419 T CB -0.267 68.702 68.868 0.167 0.000 0.909 419 T HN 0.620 nan 8.240 nan 0.000 0.501 420 Q N 0.541 120.316 119.800 -0.041 0.000 2.406 420 Q HA -0.232 4.109 4.340 0.000 0.000 0.236 420 Q C 0.054 176.043 176.000 -0.019 0.000 0.799 420 Q CA 1.350 57.125 55.803 -0.048 0.000 1.286 420 Q CB -1.694 26.983 28.738 -0.101 0.000 1.615 420 Q HN 0.992 nan 8.270 nan 0.000 0.621 421 Q N -1.955 117.850 119.800 0.007 0.000 2.814 421 Q HA 0.794 5.135 4.340 0.000 0.000 0.322 421 Q C -1.116 174.898 176.000 0.024 0.000 0.888 421 Q CA -0.471 55.338 55.803 0.010 0.000 0.768 421 Q CB 0.974 29.714 28.738 0.004 0.000 1.443 421 Q HN 0.158 nan 8.270 nan 0.000 0.497 422 A N 0.864 123.693 122.820 0.015 0.000 2.540 422 A HA 0.163 4.483 4.320 0.000 0.000 0.239 422 A C 0.673 178.267 177.584 0.017 0.000 1.061 422 A CA -0.303 51.745 52.037 0.017 0.000 0.758 422 A CB 0.039 19.042 19.000 0.005 0.000 0.991 422 A HN 0.734 nan 8.150 nan 0.000 0.502 423 L N 2.644 123.876 121.223 0.015 0.000 2.127 423 L HA -0.185 4.156 4.340 0.000 0.000 0.211 423 L C 2.505 179.362 176.870 -0.021 0.000 1.089 423 L CA 2.625 57.449 54.840 -0.026 0.000 0.757 423 L CB -0.541 41.457 42.059 -0.103 0.000 0.899 423 L HN 0.887 nan 8.230 nan 0.000 0.434 424 K N -1.862 118.533 120.400 -0.009 0.000 2.360 424 K HA -0.118 4.202 4.320 0.000 0.000 0.201 424 K C 1.230 177.833 176.600 0.005 0.000 1.046 424 K CA 1.455 57.740 56.287 -0.003 0.000 0.945 424 K CB -0.474 32.024 32.500 -0.003 0.000 0.750 424 K HN 0.289 nan 8.250 nan 0.000 0.464 425 N N 0.510 119.214 118.700 0.006 0.000 2.412 425 N HA 0.004 4.744 4.740 0.000 0.000 0.184 425 N C -0.537 174.983 175.510 0.016 0.000 1.101 425 N CA 0.547 53.603 53.050 0.009 0.000 0.881 425 N CB 0.668 39.160 38.487 0.008 0.000 0.969 425 N HN 0.159 nan 8.380 nan 0.000 0.459 426 T N 0.673 115.239 114.554 0.020 0.000 2.824 426 T HA 0.289 4.639 4.350 0.000 0.000 0.282 426 T C -0.290 174.439 174.700 0.047 0.000 0.993 426 T CA -0.661 61.456 62.100 0.029 0.000 0.967 426 T CB 2.154 71.038 68.868 0.026 0.000 0.960 426 T HN -0.037 nan 8.240 nan 0.000 0.441 427 E N 1.836 122.089 120.200 0.089 0.000 2.259 427 E HA 0.442 4.792 4.350 0.000 0.000 0.281 427 E C -0.767 175.921 176.600 0.146 0.000 1.037 427 E CA -0.501 55.997 56.400 0.163 0.000 0.854 427 E CB 1.053 30.913 29.700 0.268 0.000 1.051 427 E HN 0.237 nan 8.360 nan 0.000 0.409 428 V N 2.442 122.418 119.914 0.104 0.000 2.487 428 V HA 0.702 4.822 4.120 0.000 0.000 0.298 428 V C -0.176 175.891 176.094 -0.045 0.000 1.028 428 V CA -0.553 61.751 62.300 0.007 0.000 0.860 428 V CB 1.385 33.223 31.823 0.025 0.000 0.991 428 V HN 0.799 nan 8.190 nan 0.000 0.427 429 A N 4.006 126.615 122.820 -0.352 0.000 2.530 429 A HA 0.968 5.288 4.320 0.000 0.000 0.288 429 A C -2.017 175.199 177.584 -0.613 0.000 1.172 429 A CA -0.651 51.052 52.037 -0.557 0.000 0.733 429 A CB 2.131 20.505 19.000 -1.044 0.000 1.320 429 A HN 0.916 nan 8.150 nan 0.000 0.419 430 Y N 0.685 120.341 120.300 -1.073 0.000 2.442 430 Y HA 0.419 4.969 4.550 0.000 0.000 0.330 430 Y C -0.427 174.878 175.900 -0.992 0.000 1.100 430 Y CA -1.037 56.471 58.100 -0.987 0.000 1.034 430 Y CB 1.968 39.682 38.460 -1.243 0.000 1.285 430 Y HN 0.766 nan 8.280 nan 0.000 0.440 431 D N 1.883 121.506 120.400 -1.294 0.000 2.340 431 D HA 0.286 4.926 4.640 0.000 0.000 0.217 431 D C 1.457 177.293 176.300 -0.774 0.000 1.081 431 D CA 0.773 54.080 54.000 -1.155 0.000 0.842 431 D CB 0.432 40.600 40.800 -1.053 0.000 0.934 431 D HN 0.994 nan 8.370 nan 0.000 0.511 432 G N 0.584 108.684 108.800 -1.166 0.000 2.238 432 G HA2 -0.311 3.650 3.960 0.000 0.000 0.217 432 G HA3 -0.311 3.650 3.960 0.000 0.000 0.217 432 G C 0.766 175.233 174.900 -0.721 0.000 0.996 432 G CA 0.244 44.905 45.100 -0.731 0.000 0.632 432 G HN 0.531 nan 8.290 nan 0.000 0.503 433 N N -1.094 117.095 118.700 -0.853 0.000 2.209 433 N HA 0.061 4.802 4.740 0.000 0.000 0.249 433 N C -0.301 174.995 175.510 -0.356 0.000 1.146 433 N CA 0.875 53.679 53.050 -0.410 0.000 0.800 433 N CB 0.821 39.172 38.487 -0.226 0.000 1.521 433 N HN 0.222 nan 8.380 nan 0.000 0.498 434 T N 1.911 116.159 114.554 -0.509 0.000 2.794 434 T HA 0.419 4.769 4.350 0.000 0.000 0.280 434 T C -0.822 173.644 174.700 -0.391 0.000 0.987 434 T CA -0.401 61.458 62.100 -0.402 0.000 0.993 434 T CB 2.259 70.846 68.868 -0.468 0.000 0.939 434 T HN 0.092 nan 8.240 nan 0.000 0.449 435 L N 4.261 125.337 121.223 -0.244 0.000 2.276 435 L HA 0.470 4.810 4.340 0.000 0.000 0.286 435 L C -1.397 175.205 176.870 -0.447 0.000 1.061 435 L CA -0.452 54.286 54.840 -0.170 0.000 0.807 435 L CB 0.114 42.095 42.059 -0.131 0.000 1.177 435 L HN 0.604 nan 8.230 nan 0.000 0.429 436 Y N 5.714 125.777 120.300 -0.396 0.000 2.331 436 Y HA 0.601 5.151 4.550 0.000 0.000 0.338 436 Y C -0.495 175.191 175.900 -0.356 0.000 0.992 436 Y CA -0.708 57.150 58.100 -0.403 0.000 1.121 436 Y CB 1.257 39.333 38.460 -0.640 0.000 1.184 436 Y HN 0.351 nan 8.280 nan 0.000 0.469 437 L N 4.715 125.866 121.223 -0.121 0.000 2.376 437 L HA 0.608 4.948 4.340 0.000 0.000 0.275 437 L C -0.512 176.370 176.870 0.020 0.000 0.987 437 L CA -0.787 53.998 54.840 -0.091 0.000 0.828 437 L CB 2.166 44.075 42.059 -0.250 0.000 1.249 437 L HN 0.553 nan 8.230 nan 0.000 0.409 438 R N 2.054 122.628 120.500 0.124 0.000 2.437 438 R HA 0.347 4.687 4.340 0.000 0.000 0.310 438 R C -0.880 175.441 176.300 0.034 0.000 0.955 438 R CA -0.597 55.565 56.100 0.103 0.000 0.851 438 R CB 1.407 31.830 30.300 0.205 0.000 1.161 438 R HN 0.718 nan 8.270 nan 0.000 0.446 439 D N 3.319 123.701 120.400 -0.029 0.000 2.451 439 D HA 0.152 4.792 4.640 0.000 0.000 0.259 439 D C 0.793 177.079 176.300 -0.024 0.000 1.201 439 D CA -0.339 53.645 54.000 -0.027 0.000 1.028 439 D CB 0.737 41.509 40.800 -0.048 0.000 1.095 439 D HN 0.431 nan 8.370 nan 0.000 0.539 440 A N -0.334 122.475 122.820 -0.018 0.000 2.070 440 A HA -0.148 4.172 4.320 0.000 0.000 0.220 440 A C 1.715 179.288 177.584 -0.019 0.000 1.159 440 A CA 1.134 53.163 52.037 -0.013 0.000 0.656 440 A CB -0.600 18.394 19.000 -0.009 0.000 0.800 440 A HN 0.555 nan 8.150 nan 0.000 0.453 441 K N -1.653 118.729 120.400 -0.031 0.000 2.374 441 K HA 0.278 4.598 4.320 0.000 0.000 0.196 441 K C 1.003 177.584 176.600 -0.030 0.000 1.023 441 K CA 0.452 56.723 56.287 -0.026 0.000 1.103 441 K CB 0.173 32.657 32.500 -0.026 0.000 0.848 441 K HN 0.583 nan 8.250 nan 0.000 0.528 442 G N 0.990 109.759 108.800 -0.050 0.000 2.175 442 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 442 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 442 G C 0.380 175.185 174.900 -0.158 0.000 0.982 442 G CA -0.293 44.783 45.100 -0.041 0.000 0.641 442 G HN 0.452 nan 8.290 nan 0.000 0.527 443 G N -0.022 108.573 108.800 -0.342 0.000 2.365 443 G HA2 0.503 4.463 3.960 0.000 0.000 0.249 443 G HA3 0.503 4.463 3.960 0.000 0.000 0.249 443 G C 0.006 174.603 174.900 -0.504 0.000 1.288 443 G CA -0.056 44.556 45.100 -0.813 0.000 0.887 443 G HN 0.664 nan 8.290 nan 0.000 0.524 444 I N 1.333 121.576 120.570 -0.543 0.000 2.433 444 I HA 0.303 4.473 4.170 0.000 0.000 0.292 444 I C -0.001 176.055 176.117 -0.102 0.000 1.001 444 I CA -0.475 60.768 61.300 -0.095 0.000 1.119 444 I CB 2.430 40.529 38.000 0.165 0.000 1.289 444 I HN 0.290 nan 8.210 nan 0.000 0.438 445 T N 6.822 121.299 114.554 -0.129 0.000 2.807 445 T HA 0.575 4.925 4.350 0.000 0.000 0.279 445 T C -0.566 173.969 174.700 -0.275 0.000 0.993 445 T CA -0.456 61.511 62.100 -0.222 0.000 0.970 445 T CB 1.329 69.998 68.868 -0.331 0.000 0.950 445 T HN 0.103 nan 8.240 nan 0.000 0.441 446 L N 3.021 124.062 121.223 -0.304 0.000 2.296 446 L HA 0.759 5.099 4.340 0.000 0.000 0.286 446 L C -0.038 176.603 176.870 -0.382 0.000 1.023 446 L CA -0.386 54.183 54.840 -0.452 0.000 0.812 446 L CB 1.332 43.152 42.059 -0.399 0.000 1.223 446 L HN 0.817 nan 8.230 nan 0.000 0.421 447 A N 2.492 125.059 122.820 -0.420 0.000 2.357 447 A HA 0.697 5.017 4.320 0.000 0.000 0.295 447 A C -1.126 176.317 177.584 -0.234 0.000 1.121 447 A CA -0.677 51.169 52.037 -0.319 0.000 0.742 447 A CB 0.608 19.389 19.000 -0.366 0.000 1.181 447 A HN 0.547 nan 8.150 nan 0.000 0.454 448 D N 1.475 121.774 120.400 -0.167 0.000 2.225 448 D HA 0.408 5.048 4.640 0.000 0.000 0.249 448 D C -0.311 175.959 176.300 -0.049 0.000 1.052 448 D CA 0.482 54.420 54.000 -0.103 0.000 0.909 448 D CB 1.061 41.813 40.800 -0.079 0.000 1.186 448 D HN 0.569 nan 8.370 nan 0.000 0.431 449 D N 0.770 121.165 120.400 -0.008 0.000 2.800 449 D HA -0.151 4.489 4.640 0.000 0.000 0.232 449 D C -0.364 175.952 176.300 0.027 0.000 1.137 449 D CA 0.497 54.511 54.000 0.022 0.000 0.718 449 D CB -0.525 40.293 40.800 0.030 0.000 1.084 449 D HN 0.252 nan 8.370 nan 0.000 0.432 450 I N 0.874 121.453 120.570 0.015 0.000 2.304 450 I HA 0.070 4.240 4.170 0.000 0.000 0.291 450 I C 1.691 177.780 176.117 -0.046 0.000 1.018 450 I CA 0.047 61.350 61.300 0.005 0.000 1.260 450 I CB 1.392 39.399 38.000 0.012 0.000 1.390 450 I HN -0.224 nan 8.210 nan 0.000 0.475 451 S N 3.780 119.406 115.700 -0.123 0.000 2.458 451 S HA 0.066 4.536 4.470 0.000 0.000 0.223 451 S C 0.706 175.254 174.600 -0.087 0.000 1.019 451 S CA 0.677 58.791 58.200 -0.143 0.000 0.937 451 S CB 0.320 63.343 63.200 -0.295 0.000 0.788 451 S HN 0.742 nan 8.310 nan 0.000 0.511 452 T N 1.807 116.314 114.554 -0.077 0.000 2.921 452 T HA 0.490 4.840 4.350 0.000 0.000 0.297 452 T C -1.506 173.254 174.700 0.101 0.000 1.013 452 T CA -0.482 61.642 62.100 0.040 0.000 0.990 452 T CB 2.089 71.015 68.868 0.097 0.000 1.023 452 T HN -0.007 nan 8.240 nan 0.000 0.447 453 L N 3.601 124.909 121.223 0.143 0.000 2.272 453 L HA 0.652 4.992 4.340 0.000 0.000 0.289 453 L C 0.025 177.056 176.870 0.269 0.000 1.032 453 L CA -0.486 54.474 54.840 0.200 0.000 0.810 453 L CB 0.835 42.972 42.059 0.130 0.000 1.205 453 L HN 0.596 nan 8.230 nan 0.000 0.422 454 R N 3.376 124.016 120.500 0.233 0.000 2.393 454 R HA 0.758 5.099 4.340 0.000 0.000 0.310 454 R C -0.804 175.607 176.300 0.186 0.000 0.968 454 R CA -0.199 56.021 56.100 0.200 0.000 0.867 454 R CB 1.192 31.566 30.300 0.123 0.000 1.124 454 R HN 0.860 nan 8.270 nan 0.000 0.450 455 S N 2.716 118.541 115.700 0.208 0.000 2.715 455 S HA 0.470 4.940 4.470 0.000 0.000 0.307 455 S C -0.951 173.708 174.600 0.097 0.000 1.119 455 S CA -0.992 57.298 58.200 0.150 0.000 0.937 455 S CB 1.827 65.136 63.200 0.183 0.000 1.150 455 S HN 0.631 nan 8.310 nan 0.000 0.521 456 K N 0.778 121.215 120.400 0.062 0.000 2.450 456 K HA 0.408 4.728 4.320 0.000 0.000 0.257 456 K C -1.045 175.572 176.600 0.028 0.000 0.953 456 K CA -0.344 55.965 56.287 0.038 0.000 0.844 456 K CB 0.824 33.335 32.500 0.019 0.000 1.103 456 K HN 0.655 nan 8.250 nan 0.000 0.429 457 E N 1.547 121.759 120.200 0.020 0.000 2.249 457 E HA 0.298 4.648 4.350 0.000 0.000 0.263 457 E C -0.878 175.707 176.600 -0.025 0.000 0.950 457 E CA -0.736 55.662 56.400 -0.003 0.000 0.827 457 E CB 2.179 31.874 29.700 -0.008 0.000 1.220 457 E HN 0.538 nan 8.360 nan 0.000 0.411 458 T N 0.031 114.555 114.554 -0.051 0.000 2.916 458 T HA 0.458 4.808 4.350 0.000 0.000 0.298 458 T C -0.996 173.613 174.700 -0.152 0.000 1.031 458 T CA -0.426 61.639 62.100 -0.058 0.000 0.993 458 T CB 0.822 69.679 68.868 -0.019 0.000 1.045 458 T HN 0.302 nan 8.240 nan 0.000 0.454 459 S N 3.275 118.816 115.700 -0.265 0.000 2.621 459 S HA 0.517 4.988 4.470 0.000 0.000 0.302 459 S C -0.538 173.874 174.600 -0.314 0.000 1.093 459 S CA -0.792 56.998 58.200 -0.684 0.000 1.017 459 S CB 0.598 62.795 63.200 -1.671 0.000 1.077 459 S HN 0.929 nan 8.310 nan 0.000 0.517 460 W N 1.379 122.765 121.300 0.144 0.000 6.719 460 W HA -0.180 4.480 4.660 0.000 0.000 0.406 460 W C 0.429 177.076 176.519 0.212 0.000 1.551 460 W CA -0.224 57.231 57.345 0.183 0.000 1.103 460 W CB -2.248 27.337 29.460 0.208 0.000 2.735 460 W HN 0.736 nan 8.180 nan 0.000 1.586 461 L N 0.574 121.900 121.223 0.172 0.000 4.728 461 L HA -0.283 4.057 4.340 0.000 0.000 0.537 461 L C 1.702 178.601 176.870 0.047 0.000 0.970 461 L CA 2.459 57.344 54.840 0.075 0.000 0.868 461 L CB -0.743 41.340 42.059 0.041 0.000 1.703 461 L HN 0.446 nan 8.230 nan 0.000 0.859 462 I N -6.646 113.951 120.570 0.046 0.000 4.403 462 I HA 0.260 4.430 4.170 0.000 0.000 0.331 462 I C 0.186 176.168 176.117 -0.226 0.000 1.327 462 I CA -0.502 60.703 61.300 -0.158 0.000 1.175 462 I CB 0.014 37.828 38.000 -0.311 0.000 1.165 462 I HN -0.066 nan 8.210 nan 0.000 0.413 463 F N 3.630 123.655 119.950 0.127 0.000 2.375 463 F HA 0.429 4.956 4.527 0.000 0.000 0.362 463 F C 0.329 176.158 175.800 0.049 0.000 1.129 463 F CA -0.542 57.545 58.000 0.146 0.000 1.154 463 F CB 0.069 39.282 39.000 0.354 0.000 1.205 463 F HN 0.026 nan 8.300 nan 0.000 0.513 464 N N 3.612 122.404 118.700 0.154 0.000 2.515 464 N HA 0.408 5.148 4.740 0.000 0.000 0.279 464 N C -0.693 174.870 175.510 0.088 0.000 1.164 464 N CA -0.531 52.567 53.050 0.080 0.000 0.982 464 N CB 1.459 39.971 38.487 0.043 0.000 1.170 464 N HN 0.549 nan 8.380 nan 0.000 0.474 465 K N 0.666 121.095 120.400 0.047 0.000 2.557 465 K HA 0.168 4.488 4.320 0.000 0.000 0.257 465 K C -1.386 175.230 176.600 0.027 0.000 0.933 465 K CA -0.586 55.725 56.287 0.040 0.000 0.820 465 K CB 1.283 33.795 32.500 0.020 0.000 1.330 465 K HN 0.288 nan 8.250 nan 0.000 0.432 466 E N 2.250 122.468 120.200 0.029 0.000 2.289 466 E HA 0.221 4.571 4.350 0.000 0.000 0.278 466 E C -0.708 175.894 176.600 0.003 0.000 1.032 466 E CA -0.424 55.992 56.400 0.027 0.000 0.854 466 E CB 1.691 31.412 29.700 0.035 0.000 1.046 466 E HN 0.296 nan 8.360 nan 0.000 0.409 467 V N 3.616 123.529 119.914 -0.002 0.000 2.483 467 V HA 0.183 4.303 4.120 0.000 0.000 0.297 467 V C -0.461 175.530 176.094 -0.172 0.000 1.027 467 V CA -0.952 61.289 62.300 -0.098 0.000 0.855 467 V CB 2.005 33.769 31.823 -0.098 0.000 0.995 467 V HN 0.472 nan 8.190 nan 0.000 0.424 468 D N 2.843 123.112 120.400 -0.218 0.000 2.177 468 D HA 0.448 5.088 4.640 0.000 0.000 0.247 468 D C -0.352 175.752 176.300 -0.327 0.000 1.063 468 D CA -0.131 53.782 54.000 -0.145 0.000 0.867 468 D CB 0.871 41.655 40.800 -0.026 0.000 1.168 468 D HN 0.545 nan 8.370 nan 0.000 0.445 469 H N 1.199 120.288 119.070 0.032 0.000 2.646 469 H HA 0.172 4.728 4.556 0.000 0.000 0.328 469 H C -0.196 175.136 175.328 0.007 0.000 0.998 469 H CA -0.520 55.535 56.048 0.011 0.000 1.225 469 H CB 1.599 31.364 29.762 0.006 0.000 1.457 469 H HN 0.356 nan 8.280 nan 0.000 0.505 470 Q N 3.070 122.919 119.800 0.081 0.000 2.297 470 Q HA 0.151 4.491 4.340 0.000 0.000 0.267 470 Q C -0.689 175.312 176.000 0.002 0.000 1.006 470 Q CA -0.440 55.390 55.803 0.046 0.000 0.896 470 Q CB 0.719 29.477 28.738 0.033 0.000 1.186 470 Q HN 0.396 nan 8.270 nan 0.000 0.392 471 V N 5.499 125.382 119.914 -0.051 0.000 2.405 471 V HA 0.220 4.340 4.120 0.000 0.000 0.264 471 V C 0.495 176.467 176.094 -0.203 0.000 1.048 471 V CA 0.062 62.251 62.300 -0.186 0.000 0.966 471 V CB 0.376 32.006 31.823 -0.323 0.000 1.015 471 V HN 0.953 nan 8.190 nan 0.000 0.477 472 T N 1.999 116.470 114.554 -0.138 0.000 2.907 472 T HA 0.689 5.039 4.350 0.000 0.000 0.290 472 T C 1.106 175.877 174.700 0.119 0.000 1.066 472 T CA -0.051 62.034 62.100 -0.026 0.000 1.012 472 T CB 2.099 70.969 68.868 0.003 0.000 1.184 472 T HN 0.522 nan 8.240 nan 0.000 0.522 473 A N 0.738 123.686 122.820 0.213 0.000 1.940 473 A HA 0.241 4.561 4.320 0.000 0.000 0.219 473 A C 2.397 180.164 177.584 0.305 0.000 1.176 473 A CA 1.882 54.113 52.037 0.324 0.000 0.631 473 A CB -1.369 17.747 19.000 0.194 0.000 0.814 473 A HN 1.353 nan 8.150 nan 0.000 0.446 474 A N -1.945 120.962 122.820 0.145 0.000 2.178 474 A HA 0.498 4.818 4.320 0.000 0.000 0.211 474 A C 1.182 178.687 177.584 -0.132 0.000 1.157 474 A CA 1.314 53.381 52.037 0.050 0.000 0.780 474 A CB -0.497 18.509 19.000 0.010 0.000 0.828 474 A HN 1.869 nan 8.150 nan 0.000 0.476 475 G N -1.814 106.813 108.800 -0.288 0.000 2.369 475 G HA2 0.286 4.247 3.960 0.000 0.000 0.293 475 G HA3 0.286 4.247 3.960 0.000 0.000 0.293 475 G C -1.109 173.502 174.900 -0.481 0.000 1.301 475 G CA -0.929 43.644 45.100 -0.879 0.000 0.913 475 G HN 0.331 nan 8.290 nan 0.000 0.540 476 L N 0.671 121.633 121.223 -0.435 0.000 2.331 476 L HA 0.521 4.861 4.340 0.000 0.000 0.278 476 L C 0.611 177.441 176.870 -0.068 0.000 1.106 476 L CA -0.351 54.407 54.840 -0.137 0.000 0.824 476 L CB 1.313 43.329 42.059 -0.073 0.000 1.142 476 L HN 0.532 nan 8.230 nan 0.000 0.443 477 K N 2.873 123.266 120.400 -0.011 0.000 2.307 477 K HA 0.530 4.850 4.320 0.000 0.000 0.263 477 K C -0.608 176.001 176.600 0.015 0.000 0.973 477 K CA -0.330 55.953 56.287 -0.005 0.000 0.846 477 K CB 1.528 34.017 32.500 -0.018 0.000 1.100 477 K HN 0.781 nan 8.250 nan 0.000 0.438 478 S N 1.840 117.542 115.700 0.005 0.000 2.851 478 S HA 0.275 4.745 4.470 0.000 0.000 0.313 478 S C 0.060 174.635 174.600 -0.042 0.000 1.163 478 S CA -0.645 57.527 58.200 -0.048 0.000 0.850 478 S CB 0.841 63.982 63.200 -0.099 0.000 1.245 478 S HN 0.554 nan 8.310 nan 0.000 0.558 479 D N 1.489 121.852 120.400 -0.062 0.000 2.351 479 D HA 0.019 4.659 4.640 0.000 0.000 0.216 479 D C 1.805 178.090 176.300 -0.026 0.000 0.968 479 D CA 1.511 55.487 54.000 -0.040 0.000 0.899 479 D CB -0.290 40.483 40.800 -0.045 0.000 0.907 479 D HN 0.556 nan 8.370 nan 0.000 0.514 480 S N -1.343 114.345 115.700 -0.020 0.000 2.503 480 S HA 0.435 4.906 4.470 0.000 0.000 0.215 480 S C 1.179 175.773 174.600 -0.010 0.000 1.003 480 S CA 0.306 58.500 58.200 -0.010 0.000 0.910 480 S CB 0.842 64.042 63.200 -0.001 0.000 0.790 480 S HN 0.355 nan 8.310 nan 0.000 0.514 481 G N 0.657 109.451 108.800 -0.011 0.000 2.293 481 G HA2 0.221 4.181 3.960 0.000 0.000 0.282 481 G HA3 0.221 4.181 3.960 0.000 0.000 0.282 481 G C -1.827 173.060 174.900 -0.022 0.000 1.299 481 G CA -0.514 44.576 45.100 -0.016 0.000 1.018 481 G HN 0.623 nan 8.290 nan 0.000 0.478 482 L N 0.834 122.035 121.223 -0.036 0.000 2.282 482 L HA 0.791 5.131 4.340 0.000 0.000 0.288 482 L C 0.271 177.091 176.870 -0.083 0.000 1.033 482 L CA -0.598 54.205 54.840 -0.062 0.000 0.807 482 L CB 1.309 43.330 42.059 -0.063 0.000 1.209 482 L HN 0.672 nan 8.230 nan 0.000 0.423 483 K N 5.228 125.554 120.400 -0.123 0.000 2.425 483 K HA 0.697 5.017 4.320 0.000 0.000 0.259 483 K C -0.734 175.709 176.600 -0.263 0.000 0.978 483 K CA -0.573 55.629 56.287 -0.143 0.000 0.883 483 K CB 1.208 33.644 32.500 -0.107 0.000 1.110 483 K HN 0.814 nan 8.250 nan 0.000 0.436 484 A N 3.731 126.425 122.820 -0.210 0.000 2.425 484 A HA 0.204 4.524 4.320 0.000 0.000 0.242 484 A C -0.827 176.616 177.584 -0.234 0.000 1.077 484 A CA -0.080 51.805 52.037 -0.253 0.000 0.781 484 A CB -0.063 18.878 19.000 -0.099 0.000 1.020 484 A HN 0.662 nan 8.150 nan 0.000 0.494 485 Y N 0.157 120.471 120.300 0.022 0.000 2.346 485 Y HA 0.369 4.919 4.550 0.000 0.000 0.330 485 Y C 1.097 177.034 175.900 0.062 0.000 1.178 485 Y CA 0.080 58.199 58.100 0.033 0.000 1.331 485 Y CB 0.752 39.235 38.460 0.038 0.000 1.253 485 Y HN 0.679 nan 8.280 nan 0.000 0.529 486 A N 2.583 125.551 122.820 0.246 0.000 3.063 486 A HA 0.635 4.955 4.320 0.000 0.000 0.263 486 A C 0.094 177.819 177.584 0.236 0.000 1.736 486 A CA 0.335 52.497 52.037 0.207 0.000 1.408 486 A CB -1.372 17.749 19.000 0.201 0.000 1.108 486 A HN 0.756 nan 8.150 nan 0.000 0.621 487 A N 0.254 123.191 122.820 0.195 0.000 2.594 487 A HA 0.825 5.145 4.320 0.000 0.000 0.295 487 A C -0.372 177.268 177.584 0.093 0.000 1.071 487 A CA 0.020 52.143 52.037 0.143 0.000 0.685 487 A CB 0.940 20.080 19.000 0.234 0.000 1.285 487 A HN 1.742 nan 8.150 nan 0.000 0.405 488 A N 0.751 123.576 122.820 0.007 0.000 2.304 488 A HA 0.783 5.103 4.320 0.000 0.000 0.323 488 A C -0.204 177.417 177.584 0.062 0.000 1.195 488 A CA -0.332 51.713 52.037 0.012 0.000 0.826 488 A CB 0.564 19.530 19.000 -0.057 0.000 1.184 488 A HN 0.898 nan 8.150 nan 0.000 0.496 489 T N 1.961 116.573 114.554 0.096 0.000 2.841 489 T HA 0.619 4.969 4.350 0.000 0.000 0.285 489 T C 0.612 175.352 174.700 0.068 0.000 0.991 489 T CA 0.062 62.237 62.100 0.125 0.000 0.966 489 T CB 1.647 70.581 68.868 0.110 0.000 0.962 489 T HN 0.987 nan 8.240 nan 0.000 0.438 490 G N 1.307 110.148 108.800 0.067 0.000 2.525 490 G HA2 0.732 4.693 3.960 0.000 0.000 0.287 490 G HA3 0.732 4.693 3.960 0.000 0.000 0.287 490 G C 0.157 175.074 174.900 0.028 0.000 1.350 490 G CA -0.320 44.806 45.100 0.044 0.000 1.039 490 G HN 0.905 nan 8.290 nan 0.000 0.513 491 G N -1.882 106.933 108.800 0.025 0.000 3.262 491 G HA2 0.420 4.380 3.960 0.000 0.000 0.229 491 G HA3 0.420 4.380 3.960 0.000 0.000 0.229 491 G C 0.087 174.998 174.900 0.019 0.000 1.280 491 G CA -0.036 45.073 45.100 0.014 0.000 0.951 491 G HN 0.320 nan 8.290 nan 0.000 0.589 492 D N -0.129 120.280 120.400 0.015 0.000 2.221 492 D HA 0.050 4.690 4.640 0.000 0.000 0.204 492 D C 1.625 177.940 176.300 0.026 0.000 0.982 492 D CA 1.228 55.239 54.000 0.018 0.000 0.857 492 D CB -0.213 40.596 40.800 0.014 0.000 0.934 492 D HN 0.388 nan 8.370 nan 0.000 0.475 493 G N -0.364 108.452 108.800 0.026 0.000 2.537 493 G HA2 0.211 4.171 3.960 0.000 0.000 0.297 493 G HA3 0.211 4.171 3.960 0.000 0.000 0.297 493 G C -0.608 174.314 174.900 0.036 0.000 1.310 493 G CA -0.557 44.560 45.100 0.029 0.000 1.027 493 G HN -0.148 nan 8.290 nan 0.000 0.505 494 D N 1.225 121.647 120.400 0.036 0.000 2.352 494 D HA 0.259 4.899 4.640 0.000 0.000 0.245 494 D C -0.321 176.002 176.300 0.038 0.000 1.224 494 D CA 0.269 54.294 54.000 0.042 0.000 0.879 494 D CB 0.894 41.718 40.800 0.041 0.000 1.057 494 D HN 0.123 nan 8.370 nan 0.000 0.491 495 D N 0.755 121.181 120.400 0.043 0.000 2.198 495 D HA 0.316 4.956 4.640 0.000 0.000 0.247 495 D C -0.061 176.262 176.300 0.038 0.000 1.010 495 D CA -0.619 53.403 54.000 0.037 0.000 0.880 495 D CB 2.363 43.185 40.800 0.037 0.000 1.209 495 D HN -0.027 nan 8.370 nan 0.000 0.451 496 V N 2.262 122.194 119.914 0.029 0.000 2.357 496 V HA 0.322 4.443 4.120 0.000 0.000 0.284 496 V C -0.033 176.070 176.094 0.014 0.000 1.018 496 V CA -0.654 61.661 62.300 0.026 0.000 0.841 496 V CB 1.059 32.895 31.823 0.021 0.000 0.991 496 V HN 0.292 nan 8.190 nan 0.000 0.437 497 L N 5.096 126.325 121.223 0.009 0.000 2.316 497 L HA 0.570 4.910 4.340 0.000 0.000 0.280 497 L C -0.231 176.614 176.870 -0.042 0.000 1.006 497 L CA -0.253 54.575 54.840 -0.020 0.000 0.836 497 L CB 1.676 43.714 42.059 -0.035 0.000 1.221 497 L HN 0.617 nan 8.230 nan 0.000 0.418 498 Q N 2.404 122.175 119.800 -0.048 0.000 2.290 498 Q HA 0.616 4.956 4.340 0.000 0.000 0.259 498 Q C -0.208 175.719 176.000 -0.122 0.000 0.941 498 Q CA -0.578 55.186 55.803 -0.065 0.000 0.912 498 Q CB 1.971 30.692 28.738 -0.030 0.000 1.244 498 Q HN 0.746 nan 8.270 nan 0.000 0.441 499 A N 4.279 126.967 122.820 -0.221 0.000 2.511 499 A HA 0.222 4.542 4.320 0.000 0.000 0.242 499 A C -0.306 177.141 177.584 -0.227 0.000 1.069 499 A CA 0.106 51.925 52.037 -0.363 0.000 0.763 499 A CB 0.308 18.840 19.000 -0.780 0.000 1.001 499 A HN 0.852 nan 8.150 nan 0.000 0.498 500 R N 1.296 121.707 120.500 -0.148 0.000 2.553 500 R HA 0.341 4.682 4.340 0.000 0.000 0.263 500 R C 1.738 178.071 176.300 0.055 0.000 1.066 500 R CA 0.196 56.285 56.100 -0.018 0.000 1.135 500 R CB 0.789 31.096 30.300 0.011 0.000 1.148 500 R HN 0.930 nan 8.270 nan 0.000 0.558 501 S N -0.035 115.702 115.700 0.063 0.000 2.387 501 S HA -0.238 4.232 4.470 0.000 0.000 0.230 501 S C 1.136 175.639 174.600 -0.161 0.000 1.035 501 S CA 1.534 59.706 58.200 -0.045 0.000 1.014 501 S CB -0.356 62.722 63.200 -0.203 0.000 0.836 501 S HN 0.702 nan 8.310 nan 0.000 0.466 502 H N 0.745 119.858 119.070 0.071 0.000 2.586 502 H HA 0.405 4.961 4.556 0.000 0.000 0.273 502 H C -0.472 174.879 175.328 0.038 0.000 0.997 502 H CA -0.275 55.803 56.048 0.050 0.000 1.177 502 H CB 0.070 29.849 29.762 0.029 0.000 1.471 502 H HN 0.333 nan 8.280 nan 0.000 0.538 503 D N 0.370 120.815 120.400 0.075 0.000 2.455 503 D HA 0.111 4.751 4.640 0.000 0.000 0.241 503 D C 0.849 177.107 176.300 -0.069 0.000 1.138 503 D CA 0.334 54.323 54.000 -0.019 0.000 0.877 503 D CB 1.483 42.190 40.800 -0.155 0.000 1.187 503 D HN 0.416 nan 8.370 nan 0.000 0.451 504 A N 2.725 125.518 122.820 -0.045 0.000 2.259 504 A HA 0.190 4.510 4.320 0.000 0.000 0.213 504 A C -0.433 176.804 177.584 -0.578 0.000 1.209 504 A CA -0.098 51.796 52.037 -0.238 0.000 0.910 504 A CB 0.321 19.244 19.000 -0.127 0.000 0.946 504 A HN 0.514 nan 8.150 nan 0.000 0.497 505 W N -1.009 120.044 121.300 -0.413 0.000 3.032 505 W HA 0.700 5.360 4.660 0.000 0.000 0.335 505 W C -0.925 175.121 176.519 -0.788 0.000 1.154 505 W CA -0.601 56.323 57.345 -0.701 0.000 1.204 505 W CB 1.097 30.029 29.460 -0.880 0.000 1.416 505 W HN -0.145 nan 8.180 nan 0.000 0.521 506 L N 2.843 123.634 121.223 -0.719 0.000 2.376 506 L HA 0.527 4.867 4.340 0.000 0.000 0.275 506 L C -1.335 175.156 176.870 -0.631 0.000 0.987 506 L CA -0.801 53.691 54.840 -0.579 0.000 0.828 506 L CB 1.010 42.761 42.059 -0.512 0.000 1.249 506 L HN 0.244 nan 8.230 nan 0.000 0.409 507 F N 1.202 121.074 119.950 -0.129 0.000 2.347 507 F HA 0.371 4.898 4.527 0.000 0.000 0.366 507 F C 1.240 177.001 175.800 -0.065 0.000 1.107 507 F CA -0.655 57.270 58.000 -0.126 0.000 1.058 507 F CB 1.627 40.517 39.000 -0.183 0.000 1.236 507 F HN 0.538 nan 8.300 nan 0.000 0.456 508 G N 1.786 110.661 108.800 0.124 0.000 2.421 508 G HA2 -0.110 3.851 3.960 0.000 0.000 0.217 508 G HA3 -0.110 3.851 3.960 0.000 0.000 0.217 508 G C 0.781 175.738 174.900 0.095 0.000 1.143 508 G CA 0.334 45.492 45.100 0.098 0.000 0.784 508 G HN 0.632 nan 8.290 nan 0.000 0.541 509 N N -0.294 118.472 118.700 0.110 0.000 1.673 509 N HA -0.197 4.543 4.740 0.000 0.000 0.120 509 N C 0.743 176.297 175.510 0.073 0.000 0.843 509 N CA 0.983 54.076 53.050 0.071 0.000 0.859 509 N CB -1.319 37.182 38.487 0.024 0.000 0.883 509 N HN 0.701 nan 8.380 nan 0.000 0.676 510 A N -0.020 122.830 122.820 0.050 0.000 2.429 510 A HA 0.523 4.844 4.320 0.000 0.000 0.242 510 A C 1.233 178.852 177.584 0.057 0.000 1.088 510 A CA 1.350 53.419 52.037 0.053 0.000 0.784 510 A CB -0.662 18.359 19.000 0.035 0.000 1.038 510 A HN 1.901 nan 8.150 nan 0.000 0.501 511 G N 0.234 109.069 108.800 0.058 0.000 2.796 511 G HA2 -0.122 3.838 3.960 0.000 0.000 0.571 511 G HA3 -0.122 3.838 3.960 0.000 0.000 0.571 511 G C -0.636 174.308 174.900 0.073 0.000 1.370 511 G CA -0.236 44.899 45.100 0.058 0.000 0.856 511 G HN 1.090 nan 8.290 nan 0.000 0.538 512 N N 2.206 120.948 118.700 0.069 0.000 2.437 512 N HA 0.381 5.121 4.740 0.000 0.000 0.243 512 N C -0.661 174.896 175.510 0.079 0.000 1.041 512 N CA -0.157 52.941 53.050 0.080 0.000 0.940 512 N CB 0.939 39.469 38.487 0.072 0.000 1.133 512 N HN 0.531 nan 8.380 nan 0.000 0.506 513 D N 0.562 121.019 120.400 0.093 0.000 2.299 513 D HA 0.356 4.996 4.640 0.000 0.000 0.243 513 D C -0.135 176.225 176.300 0.100 0.000 0.982 513 D CA -0.147 53.906 54.000 0.087 0.000 0.924 513 D CB 1.758 42.611 40.800 0.088 0.000 1.238 513 D HN 0.153 nan 8.370 nan 0.000 0.484 514 T N 1.425 116.030 114.554 0.085 0.000 2.772 514 T HA 0.384 4.734 4.350 0.000 0.000 0.288 514 T C -0.271 174.489 174.700 0.100 0.000 0.994 514 T CA -0.575 61.582 62.100 0.095 0.000 0.951 514 T CB 0.566 69.472 68.868 0.064 0.000 0.933 514 T HN 0.014 nan 8.240 nan 0.000 0.447 515 L N 4.547 125.866 121.223 0.160 0.000 2.280 515 L HA 0.549 4.889 4.340 0.000 0.000 0.287 515 L C -0.251 176.783 176.870 0.272 0.000 1.023 515 L CA -0.277 54.673 54.840 0.183 0.000 0.819 515 L CB 0.860 43.082 42.059 0.271 0.000 1.212 515 L HN 0.622 nan 8.230 nan 0.000 0.420 516 I N 2.586 123.241 120.570 0.141 0.000 2.339 516 I HA 0.506 4.676 4.170 0.000 0.000 0.290 516 I C 1.018 177.189 176.117 0.091 0.000 0.994 516 I CA -0.423 60.967 61.300 0.151 0.000 1.191 516 I CB 1.614 39.652 38.000 0.063 0.000 1.343 516 I HN 0.667 nan 8.210 nan 0.000 0.458 517 G N 4.580 113.526 108.800 0.243 0.000 2.553 517 G HA2 0.385 4.345 3.960 0.000 0.000 0.278 517 G HA3 0.385 4.345 3.960 0.000 0.000 0.278 517 G C -0.615 174.356 174.900 0.118 0.000 1.349 517 G CA -0.250 44.940 45.100 0.150 0.000 1.037 517 G HN 0.851 nan 8.290 nan 0.000 0.508 518 H N -4.235 114.834 119.070 -0.002 0.000 2.946 518 H HA 0.622 5.179 4.556 0.000 0.000 0.365 518 H C 1.024 176.337 175.328 -0.026 0.000 1.197 518 H CA -0.571 55.461 56.048 -0.028 0.000 1.131 518 H CB 1.658 31.379 29.762 -0.069 0.000 1.849 518 H HN 0.519 nan 8.280 nan 0.000 0.555 519 A N 1.222 124.038 122.820 -0.006 0.000 1.986 519 A HA -0.143 4.177 4.320 0.000 0.000 0.220 519 A C 2.225 179.710 177.584 -0.164 0.000 1.171 519 A CA 1.915 53.908 52.037 -0.073 0.000 0.640 519 A CB -1.390 17.567 19.000 -0.071 0.000 0.811 519 A HN 0.903 nan 8.150 nan 0.000 0.451 520 G N -1.726 106.850 108.800 -0.373 0.000 2.650 520 G HA2 0.373 4.334 3.960 0.000 0.000 0.214 520 G HA3 0.373 4.334 3.960 0.000 0.000 0.214 520 G C 1.209 175.950 174.900 -0.265 0.000 1.136 520 G CA 0.722 45.603 45.100 -0.366 0.000 0.789 520 G HN 1.531 nan 8.290 nan 0.000 0.536 521 G N 0.899 109.599 108.800 -0.167 0.000 2.574 521 G HA2 -0.344 3.616 3.960 0.000 0.000 0.282 521 G HA3 -0.344 3.616 3.960 0.000 0.000 0.282 521 G C 0.429 175.308 174.900 -0.035 0.000 1.257 521 G CA 0.322 45.412 45.100 -0.017 0.000 0.956 521 G HN 1.170 nan 8.290 nan 0.000 0.560 522 N N -2.254 116.399 118.700 -0.077 0.000 2.721 522 N HA -0.139 4.601 4.740 0.000 0.000 0.249 522 N C -0.205 175.190 175.510 -0.192 0.000 1.072 522 N CA 0.803 53.775 53.050 -0.130 0.000 0.710 522 N CB -0.658 37.757 38.487 -0.119 0.000 0.993 522 N HN 0.881 nan 8.380 nan 0.000 0.547 523 L N 0.315 121.406 121.223 -0.220 0.000 2.329 523 L HA 0.506 4.846 4.340 0.000 0.000 0.279 523 L C -0.128 176.397 176.870 -0.576 0.000 1.014 523 L CA -0.159 54.423 54.840 -0.430 0.000 0.814 523 L CB 1.861 43.620 42.059 -0.501 0.000 1.257 523 L HN 0.002 nan 8.230 nan 0.000 0.424 524 T N 5.305 119.387 114.554 -0.786 0.000 2.743 524 T HA 0.457 4.808 4.350 0.000 0.000 0.292 524 T C -0.503 173.785 174.700 -0.687 0.000 0.972 524 T CA 0.144 61.791 62.100 -0.756 0.000 0.967 524 T CB -0.108 68.083 68.868 -1.128 0.000 0.926 524 T HN 0.231 nan 8.240 nan 0.000 0.459 525 F N 2.418 122.001 119.950 -0.610 0.000 2.405 525 F HA 0.473 5.000 4.527 0.000 0.000 0.355 525 F C 0.215 175.785 175.800 -0.383 0.000 1.121 525 F CA -0.897 56.836 58.000 -0.444 0.000 1.112 525 F CB 1.155 39.952 39.000 -0.340 0.000 1.126 525 F HN 0.191 nan 8.300 nan 0.000 0.481 526 V N 3.636 123.441 119.914 -0.181 0.000 2.327 526 V HA 0.243 4.363 4.120 0.000 0.000 0.272 526 V C 0.856 176.960 176.094 0.017 0.000 1.019 526 V CA -0.529 61.706 62.300 -0.109 0.000 0.814 526 V CB 0.807 32.610 31.823 -0.034 0.000 1.040 526 V HN 1.029 nan 8.190 nan 0.000 0.440 527 G N 2.453 111.280 108.800 0.045 0.000 2.448 527 G HA2 0.306 4.266 3.960 0.000 0.000 0.219 527 G HA3 0.306 4.266 3.960 0.000 0.000 0.219 527 G C 0.972 175.968 174.900 0.160 0.000 1.127 527 G CA 0.969 46.151 45.100 0.136 0.000 0.766 527 G HN 1.426 nan 8.290 nan 0.000 0.552 528 G N -0.596 108.309 108.800 0.175 0.000 2.645 528 G HA2 0.003 3.964 3.960 0.000 0.000 0.239 528 G HA3 0.003 3.964 3.960 0.000 0.000 0.239 528 G C 0.476 175.505 174.900 0.216 0.000 1.331 528 G CA 0.564 45.779 45.100 0.191 0.000 0.890 528 G HN 1.581 nan 8.290 nan 0.000 0.572 529 S N 0.006 115.809 115.700 0.171 0.000 2.580 529 S HA 0.621 5.091 4.470 0.000 0.000 0.266 529 S C 1.280 175.963 174.600 0.138 0.000 1.354 529 S CA 1.082 59.374 58.200 0.153 0.000 1.008 529 S CB 1.007 64.269 63.200 0.105 0.000 0.898 529 S HN 2.924 nan 8.310 nan 0.000 0.555 530 G N 0.691 109.562 108.800 0.119 0.000 2.756 530 G HA2 -0.045 3.915 3.960 0.000 0.000 0.678 530 G HA3 -0.045 3.915 3.960 0.000 0.000 0.678 530 G C -1.574 173.406 174.900 0.133 0.000 1.349 530 G CA -0.340 44.823 45.100 0.106 0.000 0.847 530 G HN 0.888 nan 8.290 nan 0.000 0.548 531 D N 1.702 122.171 120.400 0.115 0.000 2.396 531 D HA 0.465 5.105 4.640 0.000 0.000 0.225 531 D C -0.186 176.198 176.300 0.141 0.000 1.121 531 D CA 0.022 54.098 54.000 0.128 0.000 0.853 531 D CB 0.928 41.786 40.800 0.096 0.000 1.043 531 D HN 0.371 nan 8.370 nan 0.000 0.500 532 D N 1.536 122.044 120.400 0.180 0.000 2.198 532 D HA 0.395 5.035 4.640 0.000 0.000 0.247 532 D C 0.445 176.861 176.300 0.194 0.000 1.010 532 D CA -0.480 53.628 54.000 0.181 0.000 0.880 532 D CB 2.288 43.208 40.800 0.200 0.000 1.209 532 D HN 0.215 nan 8.370 nan 0.000 0.451 533 I N 1.832 122.512 120.570 0.183 0.000 2.336 533 I HA 0.235 4.406 4.170 0.000 0.000 0.292 533 I C -0.330 175.922 176.117 0.225 0.000 0.991 533 I CA -0.582 60.845 61.300 0.212 0.000 1.227 533 I CB 0.970 39.076 38.000 0.177 0.000 1.366 533 I HN 0.051 nan 8.210 nan 0.000 0.466 534 L N 7.272 128.639 121.223 0.241 0.000 2.316 534 L HA 0.454 4.794 4.340 0.000 0.000 0.280 534 L C -0.256 176.699 176.870 0.142 0.000 1.006 534 L CA -0.739 54.221 54.840 0.199 0.000 0.836 534 L CB 0.902 43.056 42.059 0.159 0.000 1.221 534 L HN 0.415 nan 8.230 nan 0.000 0.418 535 K N 3.240 123.741 120.400 0.167 0.000 2.300 535 K HA 0.348 4.668 4.320 0.000 0.000 0.264 535 K C 0.264 176.946 176.600 0.136 0.000 1.083 535 K CA -0.268 56.109 56.287 0.149 0.000 0.958 535 K CB 1.830 34.400 32.500 0.115 0.000 1.318 535 K HN 0.752 nan 8.250 nan 0.000 0.448 536 G N 1.361 110.198 108.800 0.062 0.000 2.406 536 G HA2 0.341 4.301 3.960 0.000 0.000 0.251 536 G HA3 0.341 4.301 3.960 0.000 0.000 0.251 536 G C -0.382 174.630 174.900 0.187 0.000 1.271 536 G CA -0.249 44.944 45.100 0.155 0.000 0.859 536 G HN 0.264 nan 8.290 nan 0.000 0.540 537 V N 2.226 122.272 119.914 0.219 0.000 2.638 537 V HA 0.829 4.949 4.120 0.000 0.000 0.306 537 V C 0.898 177.054 176.094 0.103 0.000 1.052 537 V CA 0.453 62.838 62.300 0.143 0.000 0.885 537 V CB 0.788 32.699 31.823 0.147 0.000 0.999 537 V HN 1.790 nan 8.190 nan 0.000 0.424 538 G N 5.000 113.827 108.800 0.046 0.000 2.601 538 G HA2 -0.196 3.764 3.960 0.000 0.000 0.252 538 G HA3 -0.196 3.764 3.960 0.000 0.000 0.252 538 G C -0.487 174.409 174.900 -0.007 0.000 1.294 538 G CA 0.074 45.177 45.100 0.005 0.000 0.912 538 G HN 0.755 nan 8.290 nan 0.000 0.574 539 N N 0.765 119.444 118.700 -0.035 0.000 2.402 539 N HA 0.605 5.345 4.740 0.000 0.000 0.294 539 N C 0.925 176.396 175.510 -0.064 0.000 1.203 539 N CA 0.893 53.909 53.050 -0.056 0.000 0.838 539 N CB 1.183 39.633 38.487 -0.063 0.000 1.306 539 N HN 2.204 nan 8.380 nan 0.000 0.510 540 G N 0.132 108.884 108.800 -0.080 0.000 2.160 540 G HA2 -0.261 3.699 3.960 0.000 0.000 0.251 540 G HA3 -0.261 3.699 3.960 0.000 0.000 0.251 540 G C -0.346 174.489 174.900 -0.110 0.000 1.008 540 G CA -0.244 44.803 45.100 -0.088 0.000 0.724 540 G HN 0.571 nan 8.290 nan 0.000 0.514 541 N N 0.325 118.964 118.700 -0.102 0.000 2.513 541 N HA 0.476 5.216 4.740 0.000 0.000 0.274 541 N C -0.069 175.300 175.510 -0.236 0.000 1.189 541 N CA 0.470 53.412 53.050 -0.179 0.000 0.975 541 N CB 1.013 39.405 38.487 -0.158 0.000 1.157 541 N HN 0.157 nan 8.380 nan 0.000 0.465 542 T N 1.528 115.860 114.554 -0.371 0.000 2.807 542 T HA 0.490 4.840 4.350 0.000 0.000 0.279 542 T C -0.558 173.854 174.700 -0.479 0.000 0.993 542 T CA -0.405 61.524 62.100 -0.286 0.000 0.970 542 T CB 0.327 69.045 68.868 -0.251 0.000 0.950 542 T HN 0.181 nan 8.240 nan 0.000 0.441 543 F N 2.976 122.878 119.950 -0.080 0.000 2.402 543 F HA 0.598 5.125 4.527 0.000 0.000 0.355 543 F C -0.229 175.213 175.800 -0.597 0.000 1.123 543 F CA -1.089 56.754 58.000 -0.262 0.000 1.021 543 F CB 1.196 40.141 39.000 -0.091 0.000 1.160 543 F HN 0.256 nan 8.300 nan 0.000 0.451 544 L N 5.162 125.958 121.223 -0.711 0.000 2.322 544 L HA 0.735 5.075 4.340 0.000 0.000 0.281 544 L C -1.637 174.636 176.870 -0.995 0.000 1.014 544 L CA -0.711 53.749 54.840 -0.632 0.000 0.815 544 L CB 0.792 42.724 42.059 -0.210 0.000 1.247 544 L HN 0.390 nan 8.230 nan 0.000 0.421 545 F N 2.972 122.682 119.950 -0.400 0.000 2.561 545 F HA 0.709 5.236 4.527 0.000 0.000 0.313 545 F C 0.062 175.707 175.800 -0.259 0.000 1.126 545 F CA -0.588 57.093 58.000 -0.532 0.000 0.918 545 F CB 2.311 40.511 39.000 -1.334 0.000 1.199 545 F HN 0.452 nan 8.300 nan 0.000 0.444 546 S N 1.397 117.190 115.700 0.155 0.000 2.540 546 S HA 0.747 5.218 4.470 0.000 0.000 0.275 546 S C 0.039 174.853 174.600 0.356 0.000 1.123 546 S CA 0.179 58.522 58.200 0.239 0.000 0.907 546 S CB 1.335 64.638 63.200 0.172 0.000 1.081 546 S HN 1.576 nan 8.310 nan 0.000 0.476 547 G N 3.573 112.581 108.800 0.347 0.000 2.582 547 G HA2 -0.208 3.752 3.960 0.000 0.000 0.288 547 G HA3 -0.208 3.752 3.960 0.000 0.000 0.288 547 G C -0.968 174.136 174.900 0.340 0.000 1.247 547 G CA 0.379 45.667 45.100 0.314 0.000 0.972 547 G HN 0.779 nan 8.290 nan 0.000 0.557 548 D N 1.725 122.256 120.400 0.218 0.000 2.374 548 D HA 0.397 5.037 4.640 0.000 0.000 0.240 548 D C 1.053 177.445 176.300 0.154 0.000 1.229 548 D CA 0.301 54.368 54.000 0.112 0.000 0.895 548 D CB -0.197 40.638 40.800 0.059 0.000 1.046 548 D HN 0.457 nan 8.370 nan 0.000 0.498 549 F N 0.043 120.086 119.950 0.154 0.000 2.664 549 F HA 0.417 4.944 4.527 0.000 0.000 0.303 549 F C 1.146 177.049 175.800 0.173 0.000 1.092 549 F CA -0.288 57.822 58.000 0.183 0.000 1.305 549 F CB -0.024 39.137 39.000 0.268 0.000 1.054 549 F HN 0.365 nan 8.300 nan 0.000 0.565 550 G N 1.928 110.676 108.800 -0.087 0.000 2.645 550 G HA2 -0.235 3.725 3.960 0.000 0.000 0.239 550 G HA3 -0.235 3.725 3.960 0.000 0.000 0.239 550 G C -0.558 174.322 174.900 -0.032 0.000 1.331 550 G CA -0.568 44.522 45.100 -0.016 0.000 0.890 550 G HN 0.538 nan 8.290 nan 0.000 0.572 551 R N 0.929 121.467 120.500 0.063 0.000 2.275 551 R HA 0.463 4.803 4.340 0.000 0.000 0.326 551 R C -1.337 175.052 176.300 0.147 0.000 0.973 551 R CA -0.790 55.359 56.100 0.082 0.000 0.854 551 R CB 1.152 31.480 30.300 0.046 0.000 1.156 551 R HN 0.469 nan 8.270 nan 0.000 0.487 552 D N 1.777 122.303 120.400 0.211 0.000 2.268 552 D HA 0.233 4.873 4.640 0.000 0.000 0.249 552 D C -0.206 176.170 176.300 0.127 0.000 1.008 552 D CA -0.327 53.808 54.000 0.226 0.000 0.939 552 D CB 1.442 42.469 40.800 0.380 0.000 1.170 552 D HN 0.197 nan 8.370 nan 0.000 0.468 553 Q N 0.661 120.528 119.800 0.112 0.000 2.333 553 Q HA 0.520 4.860 4.340 0.000 0.000 0.267 553 Q C -0.954 175.033 176.000 -0.022 0.000 1.012 553 Q CA -0.679 55.124 55.803 -0.000 0.000 0.824 553 Q CB 2.737 31.494 28.738 0.031 0.000 1.290 553 Q HN 0.309 nan 8.270 nan 0.000 0.449 554 L N 3.635 124.734 121.223 -0.207 0.000 2.316 554 L HA 0.481 4.821 4.340 0.000 0.000 0.280 554 L C -1.611 175.064 176.870 -0.324 0.000 1.006 554 L CA -0.643 54.054 54.840 -0.237 0.000 0.836 554 L CB 0.705 42.544 42.059 -0.367 0.000 1.221 554 L HN 0.638 nan 8.230 nan 0.000 0.418 555 Y N 2.610 122.840 120.300 -0.116 0.000 2.387 555 Y HA 0.522 5.072 4.550 0.000 0.000 0.330 555 Y C 1.245 177.117 175.900 -0.047 0.000 1.133 555 Y CA 0.222 58.288 58.100 -0.057 0.000 1.152 555 Y CB 2.035 40.486 38.460 -0.014 0.000 1.215 555 Y HN 0.741 nan 8.280 nan 0.000 0.466 556 G N 1.777 110.663 108.800 0.143 0.000 2.143 556 G HA2 -0.331 3.630 3.960 0.000 0.000 0.248 556 G HA3 -0.331 3.630 3.960 0.000 0.000 0.248 556 G C -0.142 174.810 174.900 0.087 0.000 0.991 556 G CA -0.403 44.762 45.100 0.109 0.000 0.689 556 G HN 0.524 nan 8.290 nan 0.000 0.522 557 F N 2.086 121.975 119.950 -0.101 0.000 2.563 557 F HA 0.450 4.977 4.527 0.000 0.000 0.363 557 F C 0.712 176.496 175.800 -0.027 0.000 1.123 557 F CA 0.616 58.552 58.000 -0.106 0.000 1.307 557 F CB 0.562 39.441 39.000 -0.203 0.000 1.115 557 F HN 0.603 nan 8.300 nan 0.000 0.592 558 N N 2.734 121.104 118.700 -0.550 0.000 2.972 558 N HA 0.487 5.227 4.740 0.000 0.000 0.262 558 N C -0.327 174.931 175.510 -0.420 0.000 1.478 558 N CA -0.328 52.533 53.050 -0.314 0.000 0.841 558 N CB 0.738 39.126 38.487 -0.165 0.000 1.512 558 N HN 0.456 nan 8.380 nan 0.000 0.548 559 A N -0.503 122.206 122.820 -0.185 0.000 2.125 559 A HA -0.062 4.258 4.320 0.000 0.000 0.219 559 A C 1.622 179.128 177.584 -0.130 0.000 1.156 559 A CA 1.896 53.867 52.037 -0.110 0.000 0.671 559 A CB -1.176 17.796 19.000 -0.047 0.000 0.794 559 A HN 0.837 nan 8.150 nan 0.000 0.459 560 S N -0.818 114.778 115.700 -0.173 0.000 2.535 560 S HA 0.090 4.560 4.470 0.000 0.000 0.214 560 S C 0.057 174.561 174.600 -0.159 0.000 0.980 560 S CA -0.252 57.870 58.200 -0.130 0.000 0.907 560 S CB -0.075 63.064 63.200 -0.101 0.000 0.790 560 S HN 0.382 nan 8.310 nan 0.000 0.510 561 D N 1.879 122.090 120.400 -0.314 0.000 2.387 561 D HA 0.454 5.094 4.640 0.000 0.000 0.251 561 D C -0.352 175.910 176.300 -0.063 0.000 1.141 561 D CA -0.085 53.750 54.000 -0.276 0.000 0.987 561 D CB 0.929 41.399 40.800 -0.550 0.000 1.116 561 D HN 0.266 nan 8.370 nan 0.000 0.491 562 K N 0.493 121.005 120.400 0.187 0.000 2.464 562 K HA 0.483 4.804 4.320 0.000 0.000 0.253 562 K C -1.444 175.379 176.600 0.372 0.000 0.933 562 K CA -0.621 55.821 56.287 0.259 0.000 0.801 562 K CB 1.239 33.801 32.500 0.103 0.000 1.271 562 K HN 0.288 nan 8.250 nan 0.000 0.430 563 L N 3.428 124.818 121.223 0.277 0.000 2.317 563 L HA 0.605 4.945 4.340 0.000 0.000 0.281 563 L C -0.847 175.957 176.870 -0.110 0.000 1.024 563 L CA -1.252 53.642 54.840 0.090 0.000 0.810 563 L CB 1.890 43.972 42.059 0.038 0.000 1.240 563 L HN 0.281 nan 8.230 nan 0.000 0.427 564 V N 2.987 122.720 119.914 -0.302 0.000 2.525 564 V HA 0.440 4.560 4.120 0.000 0.000 0.299 564 V C -0.898 174.924 176.094 -0.455 0.000 1.034 564 V CA -0.420 61.712 62.300 -0.279 0.000 0.863 564 V CB 1.669 33.425 31.823 -0.112 0.000 0.999 564 V HN 0.392 nan 8.190 nan 0.000 0.423 565 F N 5.210 125.121 119.950 -0.065 0.000 2.449 565 F HA 0.693 5.220 4.527 0.000 0.000 0.342 565 F C 0.040 175.813 175.800 -0.046 0.000 1.127 565 F CA -0.619 57.311 58.000 -0.116 0.000 0.975 565 F CB 1.524 40.372 39.000 -0.253 0.000 1.146 565 F HN 0.233 nan 8.300 nan 0.000 0.444 566 I N 2.314 122.980 120.570 0.160 0.000 2.447 566 I HA 0.491 4.661 4.170 0.000 0.000 0.287 566 I C 0.532 176.799 176.117 0.250 0.000 1.023 566 I CA -0.984 60.414 61.300 0.162 0.000 1.083 566 I CB 1.801 39.858 38.000 0.096 0.000 1.245 566 I HN 0.805 nan 8.210 nan 0.000 0.434 567 G N 3.852 112.863 108.800 0.351 0.000 2.338 567 G HA2 -0.215 3.745 3.960 0.000 0.000 0.296 567 G HA3 -0.215 3.745 3.960 0.000 0.000 0.296 567 G C 0.075 175.178 174.900 0.338 0.000 1.040 567 G CA 0.538 45.883 45.100 0.409 0.000 1.004 567 G HN 0.828 nan 8.290 nan 0.000 0.509 568 T N -2.759 112.000 114.554 0.342 0.000 2.948 568 T HA 0.688 5.038 4.350 0.000 0.000 0.285 568 T C 0.214 175.166 174.700 0.420 0.000 1.019 568 T CA -0.695 61.628 62.100 0.372 0.000 1.013 568 T CB 2.092 71.143 68.868 0.304 0.000 1.117 568 T HN 0.322 nan 8.240 nan 0.000 0.533 569 E N 0.172 120.629 120.200 0.429 0.000 2.437 569 E HA 0.433 4.783 4.350 0.000 0.000 0.263 569 E C 0.602 177.419 176.600 0.362 0.000 1.030 569 E CA 0.690 57.307 56.400 0.363 0.000 0.934 569 E CB 0.112 29.980 29.700 0.280 0.000 0.943 569 E HN 1.163 nan 8.360 nan 0.000 0.444 570 G N 0.702 109.562 108.800 0.101 0.000 2.788 570 G HA2 0.016 3.976 3.960 0.000 0.000 0.686 570 G HA3 0.016 3.976 3.960 0.000 0.000 0.686 570 G C 0.124 174.892 174.900 -0.219 0.000 1.147 570 G CA -0.356 44.696 45.100 -0.079 0.000 0.755 570 G HN 0.567 nan 8.290 nan 0.000 0.634 571 A N 1.181 123.762 122.820 -0.399 0.000 2.115 571 A HA 0.678 4.998 4.320 0.000 0.000 0.211 571 A C 1.765 179.354 177.584 0.008 0.000 1.169 571 A CA 1.710 53.584 52.037 -0.271 0.000 0.787 571 A CB -0.058 18.769 19.000 -0.289 0.000 0.858 571 A HN 2.278 nan 8.150 nan 0.000 0.474 572 S N -0.088 115.607 115.700 -0.008 0.000 2.560 572 S HA 0.355 4.825 4.470 0.000 0.000 0.284 572 S C 1.173 175.891 174.600 0.196 0.000 1.327 572 S CA 0.187 58.417 58.200 0.050 0.000 1.055 572 S CB 0.980 64.130 63.200 -0.083 0.000 0.868 572 S HN 0.515 nan 8.310 nan 0.000 0.506 573 G N 3.196 112.074 108.800 0.131 0.000 3.189 573 G HA2 0.083 4.043 3.960 0.000 0.000 0.225 573 G HA3 0.083 4.043 3.960 0.000 0.000 0.225 573 G C 0.260 175.225 174.900 0.109 0.000 1.159 573 G CA -0.337 44.836 45.100 0.121 0.000 0.763 573 G HN 0.668 nan 8.290 nan 0.000 0.549 574 N N 0.743 119.523 118.700 0.132 0.000 2.476 574 N HA 0.179 4.919 4.740 0.000 0.000 0.257 574 N C 0.933 176.538 175.510 0.158 0.000 0.970 574 N CA -0.864 52.245 53.050 0.099 0.000 0.938 574 N CB 1.409 39.925 38.487 0.048 0.000 1.144 574 N HN -0.116 nan 8.380 nan 0.000 0.500 575 I N 4.135 124.758 120.570 0.089 0.000 2.423 575 I HA -0.108 4.063 4.170 0.000 0.000 0.254 575 I C 1.895 178.072 176.117 0.099 0.000 1.151 575 I CA 1.271 62.603 61.300 0.052 0.000 1.421 575 I CB 0.002 37.998 38.000 -0.006 0.000 1.079 575 I HN 0.565 nan 8.210 nan 0.000 0.431 576 R N 0.203 120.734 120.500 0.052 0.000 2.152 576 R HA -0.151 4.189 4.340 0.000 0.000 0.232 576 R C 1.493 177.775 176.300 -0.030 0.000 1.117 576 R CA 1.438 57.539 56.100 0.002 0.000 0.981 576 R CB -0.425 29.867 30.300 -0.014 0.000 0.870 576 R HN 0.419 nan 8.270 nan 0.000 0.451 577 D N -0.636 119.743 120.400 -0.035 0.000 2.350 577 D HA -0.124 4.517 4.640 0.000 0.000 0.216 577 D C 0.899 176.987 176.300 -0.353 0.000 0.968 577 D CA 1.170 55.048 54.000 -0.202 0.000 0.894 577 D CB 0.063 40.692 40.800 -0.284 0.000 0.909 577 D HN 0.386 nan 8.370 nan 0.000 0.520 578 Y N 0.186 120.314 120.300 -0.288 0.000 2.458 578 Y HA 0.349 4.900 4.550 0.000 0.000 0.254 578 Y C 1.127 176.839 175.900 -0.313 0.000 1.120 578 Y CA -0.339 57.511 58.100 -0.416 0.000 1.282 578 Y CB 0.499 38.532 38.460 -0.711 0.000 1.109 578 Y HN -0.186 nan 8.280 nan 0.000 0.526 579 A N 0.913 123.688 122.820 -0.075 0.000 2.306 579 A HA 0.650 4.970 4.320 0.000 0.000 0.314 579 A C 0.085 177.617 177.584 -0.086 0.000 1.164 579 A CA -0.064 51.926 52.037 -0.079 0.000 0.822 579 A CB 0.184 19.148 19.000 -0.061 0.000 1.130 579 A HN 0.196 nan 8.150 nan 0.000 0.496 580 T N -0.030 114.475 114.554 -0.081 0.000 2.952 580 T HA 0.537 4.887 4.350 0.000 0.000 0.305 580 T C -0.803 173.858 174.700 -0.065 0.000 1.064 580 T CA -0.675 61.381 62.100 -0.073 0.000 1.008 580 T CB 1.456 70.278 68.868 -0.076 0.000 1.078 580 T HN 0.578 nan 8.240 nan 0.000 0.459 581 Q N 1.748 121.513 119.800 -0.058 0.000 2.294 581 Q HA 0.351 4.691 4.340 0.000 0.000 0.257 581 Q C -0.615 175.357 176.000 -0.046 0.000 0.955 581 Q CA 0.130 55.902 55.803 -0.051 0.000 0.936 581 Q CB 0.877 29.588 28.738 -0.046 0.000 1.188 581 Q HN 0.693 nan 8.270 nan 0.000 0.420 582 Q N 4.291 124.064 119.800 -0.045 0.000 2.462 582 Q HA 0.295 4.635 4.340 0.000 0.000 0.247 582 Q C -0.427 175.554 176.000 -0.032 0.000 1.044 582 Q CA -0.308 55.472 55.803 -0.038 0.000 0.803 582 Q CB 0.640 29.354 28.738 -0.040 0.000 1.190 582 Q HN 0.880 nan 8.270 nan 0.000 0.507 583 N N 0.988 119.673 118.700 -0.025 0.000 1.293 583 N HA -0.269 4.471 4.740 0.000 0.000 0.140 583 N C -0.383 175.117 175.510 -0.017 0.000 0.753 583 N CA 1.695 54.734 53.050 -0.018 0.000 0.979 583 N CB -0.591 37.887 38.487 -0.015 0.000 1.228 583 N HN 0.508 nan 8.380 nan 0.000 0.509 584 D N 1.203 121.595 120.400 -0.014 0.000 2.328 584 D HA 0.160 4.800 4.640 0.000 0.000 0.226 584 D C -0.767 175.519 176.300 -0.023 0.000 1.066 584 D CA 0.673 54.667 54.000 -0.009 0.000 0.861 584 D CB -0.212 40.588 40.800 0.001 0.000 0.912 584 D HN 0.254 nan 8.370 nan 0.000 0.521 585 D N 0.355 120.731 120.400 -0.040 0.000 2.340 585 D HA 0.319 4.960 4.640 0.000 0.000 0.240 585 D C -0.527 175.732 176.300 -0.068 0.000 1.001 585 D CA -0.699 53.261 54.000 -0.066 0.000 0.888 585 D CB 2.498 43.248 40.800 -0.083 0.000 1.310 585 D HN -0.111 nan 8.370 nan 0.000 0.474 586 L N 1.549 122.719 121.223 -0.089 0.000 2.298 586 L HA 0.347 4.687 4.340 0.000 0.000 0.284 586 L C -1.245 175.566 176.870 -0.098 0.000 1.013 586 L CA -0.614 54.173 54.840 -0.089 0.000 0.824 586 L CB 1.489 43.490 42.059 -0.097 0.000 1.221 586 L HN 0.111 nan 8.230 nan 0.000 0.418 587 V N 6.782 126.649 119.914 -0.079 0.000 2.364 587 V HA 0.339 4.459 4.120 0.000 0.000 0.272 587 V C 0.112 176.167 176.094 -0.065 0.000 1.036 587 V CA -0.471 61.789 62.300 -0.067 0.000 0.880 587 V CB 1.123 32.911 31.823 -0.057 0.000 0.991 587 V HN 0.560 nan 8.190 nan 0.000 0.460 588 L N 5.153 126.353 121.223 -0.039 0.000 2.264 588 L HA 0.691 5.031 4.340 0.000 0.000 0.287 588 L C 0.486 177.363 176.870 0.012 0.000 1.039 588 L CA -0.260 54.556 54.840 -0.039 0.000 0.829 588 L CB 1.113 43.191 42.059 0.031 0.000 1.211 588 L HN 0.698 nan 8.230 nan 0.000 0.427 589 A N 3.723 126.454 122.820 -0.147 0.000 2.276 589 A HA 0.689 5.009 4.320 0.000 0.000 0.316 589 A C -0.559 176.876 177.584 -0.249 0.000 1.229 589 A CA -0.246 51.733 52.037 -0.097 0.000 0.851 589 A CB 0.084 19.014 19.000 -0.117 0.000 1.165 589 A HN 0.643 nan 8.150 nan 0.000 0.513 590 F N 2.927 122.879 119.950 0.004 0.000 2.739 590 F HA 0.444 4.971 4.527 0.000 0.000 0.345 590 F C 1.453 177.230 175.800 -0.039 0.000 1.373 590 F CA 0.622 58.649 58.000 0.045 0.000 1.160 590 F CB 0.612 39.667 39.000 0.090 0.000 1.137 590 F HN 1.049 nan 8.300 nan 0.000 0.524 591 G N 0.879 109.676 108.800 -0.004 0.000 2.601 591 G HA2 -0.434 3.526 3.960 0.000 0.000 0.306 591 G HA3 -0.434 3.526 3.960 0.000 0.000 0.306 591 G C 0.891 175.691 174.900 -0.166 0.000 1.172 591 G CA 0.816 45.845 45.100 -0.118 0.000 0.966 591 G HN 0.509 nan 8.290 nan 0.000 0.542 592 H N 1.504 120.560 119.070 -0.023 0.000 2.524 592 H HA 0.409 4.966 4.556 0.000 0.000 0.282 592 H C 1.492 176.746 175.328 -0.123 0.000 1.016 592 H CA 1.050 57.067 56.048 -0.053 0.000 1.270 592 H CB 0.091 29.831 29.762 -0.035 0.000 1.394 592 H HN 0.346 nan 8.280 nan 0.000 0.568 593 S N 0.353 115.983 115.700 -0.117 0.000 2.621 593 S HA 0.478 4.948 4.470 0.000 0.000 0.302 593 S C -0.540 173.927 174.600 -0.221 0.000 1.093 593 S CA -1.030 56.904 58.200 -0.444 0.000 1.017 593 S CB 2.353 64.766 63.200 -1.312 0.000 1.077 593 S HN 0.437 nan 8.310 nan 0.000 0.517 594 Q N -0.880 118.827 119.800 -0.155 0.000 2.647 594 Q HA 0.718 5.058 4.340 0.000 0.000 0.283 594 Q C -2.112 174.037 176.000 0.248 0.000 0.943 594 Q CA -0.963 54.944 55.803 0.174 0.000 0.813 594 Q CB 1.604 30.389 28.738 0.079 0.000 1.477 594 Q HN 0.481 nan 8.270 nan 0.000 0.393 595 V N 0.895 120.927 119.914 0.196 0.000 2.638 595 V HA 0.636 4.757 4.120 0.000 0.000 0.306 595 V C -1.280 174.796 176.094 -0.029 0.000 1.052 595 V CA -0.089 62.235 62.300 0.041 0.000 0.885 595 V CB 2.205 33.899 31.823 -0.215 0.000 0.999 595 V HN 0.927 nan 8.190 nan 0.000 0.424 596 T N 8.254 122.773 114.554 -0.059 0.000 2.749 596 T HA 0.567 4.917 4.350 0.000 0.000 0.287 596 T C -0.522 174.061 174.700 -0.196 0.000 0.970 596 T CA -0.113 61.920 62.100 -0.112 0.000 0.980 596 T CB 0.806 69.615 68.868 -0.099 0.000 0.924 596 T HN 0.455 nan 8.240 nan 0.000 0.456 597 L N 4.784 125.876 121.223 -0.219 0.000 2.261 597 L HA 0.425 4.765 4.340 0.000 0.000 0.289 597 L C -0.034 176.696 176.870 -0.233 0.000 1.059 597 L CA -0.302 54.372 54.840 -0.277 0.000 0.816 597 L CB 0.300 42.156 42.059 -0.338 0.000 1.191 597 L HN 0.549 nan 8.230 nan 0.000 0.431 598 I N 3.249 123.635 120.570 -0.307 0.000 2.496 598 I HA 0.351 4.522 4.170 0.000 0.000 0.285 598 I C 1.310 177.357 176.117 -0.117 0.000 1.080 598 I CA 0.422 61.564 61.300 -0.264 0.000 1.404 598 I CB 0.732 38.438 38.000 -0.491 0.000 1.403 598 I HN 0.777 nan 8.210 nan 0.000 0.539 599 G N 4.053 112.817 108.800 -0.060 0.000 2.198 599 G HA2 -0.153 3.808 3.960 0.000 0.000 0.260 599 G HA3 -0.153 3.808 3.960 0.000 0.000 0.260 599 G C -0.143 174.768 174.900 0.018 0.000 1.025 599 G CA 0.159 45.255 45.100 -0.006 0.000 0.769 599 G HN 0.495 nan 8.290 nan 0.000 0.507 600 V N 0.247 120.163 119.914 0.003 0.000 2.823 600 V HA 0.857 4.977 4.120 0.000 0.000 0.312 600 V C 0.374 176.490 176.094 0.036 0.000 1.072 600 V CA -0.122 62.205 62.300 0.045 0.000 0.937 600 V CB 2.195 34.025 31.823 0.011 0.000 1.013 600 V HN 1.018 nan 8.190 nan 0.000 0.430 601 S N 2.961 118.717 115.700 0.093 0.000 2.536 601 S HA 0.553 5.023 4.470 0.000 0.000 0.298 601 S C 0.348 174.942 174.600 -0.011 0.000 1.083 601 S CA -0.618 57.593 58.200 0.019 0.000 0.995 601 S CB 1.936 65.133 63.200 -0.005 0.000 1.058 601 S HN 0.555 nan 8.310 nan 0.000 0.488 602 L N 1.842 123.034 121.223 -0.051 0.000 2.079 602 L HA -0.096 4.244 4.340 0.000 0.000 0.210 602 L C 1.950 178.782 176.870 -0.063 0.000 1.081 602 L CA 2.415 57.227 54.840 -0.047 0.000 0.752 602 L CB -1.125 40.902 42.059 -0.053 0.000 0.896 602 L HN 0.953 nan 8.230 nan 0.000 0.433 603 D N -2.355 117.952 120.400 -0.155 0.000 2.351 603 D HA -0.235 4.405 4.640 0.000 0.000 0.216 603 D C 1.308 177.482 176.300 -0.211 0.000 0.968 603 D CA 1.478 55.350 54.000 -0.213 0.000 0.899 603 D CB -0.740 39.877 40.800 -0.305 0.000 0.907 603 D HN 0.622 nan 8.370 nan 0.000 0.514 604 H N -0.831 118.259 119.070 0.034 0.000 2.549 604 H HA 0.382 4.938 4.556 0.000 0.000 0.279 604 H C 0.124 175.504 175.328 0.086 0.000 1.018 604 H CA -0.465 55.615 56.048 0.052 0.000 1.175 604 H CB 0.634 30.429 29.762 0.054 0.000 1.485 604 H HN 0.078 nan 8.280 nan 0.000 0.543 605 I N 1.367 122.035 120.570 0.163 0.000 2.312 605 I HA 0.098 4.268 4.170 0.000 0.000 0.290 605 I C 0.215 176.404 176.117 0.120 0.000 1.008 605 I CA -0.510 60.893 61.300 0.171 0.000 1.226 605 I CB 1.433 39.509 38.000 0.127 0.000 1.371 605 I HN 0.086 nan 8.210 nan 0.000 0.468 606 S N 3.414 119.189 115.700 0.126 0.000 2.601 606 S HA 0.100 4.570 4.470 0.000 0.000 0.271 606 S C 1.552 176.203 174.600 0.086 0.000 1.305 606 S CA -0.075 58.179 58.200 0.089 0.000 1.022 606 S CB 1.212 64.458 63.200 0.077 0.000 0.940 606 S HN 0.818 nan 8.310 nan 0.000 0.525 607 T N 0.972 115.565 114.554 0.064 0.000 2.759 607 T HA -0.197 4.153 4.350 0.000 0.000 0.269 607 T C 1.116 175.855 174.700 0.065 0.000 1.042 607 T CA 1.773 63.909 62.100 0.059 0.000 1.140 607 T CB -0.814 68.081 68.868 0.045 0.000 0.864 607 T HN 0.811 nan 8.240 nan 0.000 0.455 608 D N 0.791 121.229 120.400 0.063 0.000 2.371 608 D HA -0.076 4.564 4.640 0.000 0.000 0.221 608 D C 1.869 178.216 176.300 0.078 0.000 0.986 608 D CA 0.500 54.537 54.000 0.062 0.000 0.899 608 D CB -0.623 40.208 40.800 0.051 0.000 0.902 608 D HN 0.546 nan 8.370 nan 0.000 0.530 609 Q N -0.246 119.618 119.800 0.105 0.000 2.451 609 Q HA 0.156 4.496 4.340 0.000 0.000 0.206 609 Q C -0.242 175.860 176.000 0.172 0.000 0.947 609 Q CA 0.261 56.158 55.803 0.157 0.000 0.937 609 Q CB 1.040 29.918 28.738 0.235 0.000 1.025 609 Q HN 0.176 nan 8.270 nan 0.000 0.511 610 V N 0.621 120.608 119.914 0.122 0.000 2.709 610 V HA 0.349 4.470 4.120 0.000 0.000 0.308 610 V C -0.526 175.600 176.094 0.054 0.000 1.062 610 V CA -0.833 61.539 62.300 0.119 0.000 0.901 610 V CB 2.225 34.136 31.823 0.145 0.000 1.003 610 V HN -0.243 nan 8.190 nan 0.000 0.425 611 V N 5.862 125.781 119.914 0.009 0.000 2.448 611 V HA 0.508 4.628 4.120 0.000 0.000 0.295 611 V C -0.464 175.628 176.094 -0.003 0.000 1.025 611 V CA -0.416 61.810 62.300 -0.124 0.000 0.859 611 V CB 1.749 33.291 31.823 -0.470 0.000 0.988 611 V HN 0.668 nan 8.190 nan 0.000 0.431 612 L N 5.193 126.422 121.223 0.009 0.000 2.294 612 L HA 0.849 5.189 4.340 0.000 0.000 0.283 612 L C 0.227 177.121 176.870 0.039 0.000 1.015 612 L CA -0.008 54.876 54.840 0.075 0.000 0.831 612 L CB 1.393 43.489 42.059 0.061 0.000 1.217 612 L HN 0.781 nan 8.230 nan 0.000 0.420 613 A N 0.000 122.853 122.820 0.055 0.000 2.254 613 A HA 0.000 4.320 4.320 0.000 0.000 0.244 613 A CA 0.000 52.074 52.037 0.061 0.000 0.836 613 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 613 A HN 0.000 nan 8.150 nan 0.000 0.486