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 3fzk_1_A DATA FIRST_RESID 5 DATA SEQUENCE PAVGIDLGTT YSCVGVFQHG KVEIIANDQG NRTTPSYVAF TDTERLIGDA DATA SEQUENCE AKNQVAMNPT NTVFDAKRLI GRRFDDAVVQ SDMKHWPFMV VNDAGRPKVQ DATA SEQUENCE VEYKGETKSF YPEEVSSMVL TKMKEIAEAY LGKTVTNAVV TVPAYFNDSQ DATA SEQUENCE RQATKDAGTI AGLNVLRIIN EPTAAAIAYG LDKKVGAERN VLIFDLGGGT DATA SEQUENCE FDVSILTIED GIFEVKSTAG DTHLGGEDFD NRMVNHFIAE FKRKHKKDIS DATA SEQUENCE ENKRAVRRLR TACERAKRTL SSSTQASIEI DSLYEGIDFY TSITRARFEE DATA SEQUENCE LNADLFRGTL DPVEKALRDA KLDKSQIHDI VLVGGSTRIP KIQKLLQDFF DATA SEQUENCE NGKELNKSIN PDEAVAYGAA VQAAILS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.301 177.300 0.002 0.000 1.155 5 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 5 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 6 A N 1.198 124.022 122.820 0.007 0.000 2.359 6 A HA 0.731 5.141 4.320 0.151 0.000 0.303 6 A C -0.150 177.438 177.584 0.008 0.000 1.066 6 A CA -0.467 51.572 52.037 0.004 0.000 0.730 6 A CB 1.599 20.598 19.000 -0.001 0.000 1.211 6 A HN 0.830 nan 8.150 nan 0.000 0.439 7 V N 0.143 120.059 119.914 0.003 0.000 2.975 7 V HA 0.990 5.201 4.120 0.151 0.000 0.318 7 V C 0.360 176.448 176.094 -0.009 0.000 1.077 7 V CA -0.163 62.139 62.300 0.003 0.000 1.000 7 V CB 1.566 33.393 31.823 0.008 0.000 1.066 7 V HN 1.350 nan 8.190 nan 0.000 0.452 8 G N 2.030 110.823 108.800 -0.012 0.000 2.416 8 G HA2 0.723 4.774 3.960 0.151 0.000 0.324 8 G HA3 0.723 4.774 3.960 0.151 0.000 0.324 8 G C -1.010 173.880 174.900 -0.016 0.000 1.194 8 G CA -0.748 44.340 45.100 -0.020 0.000 0.922 8 G HN 0.809 nan 8.290 nan 0.000 0.467 9 I N 1.967 122.524 120.570 -0.023 0.000 2.439 9 I HA 0.165 4.425 4.170 0.151 0.000 0.285 9 I C -1.075 175.015 176.117 -0.044 0.000 1.021 9 I CA -0.826 60.459 61.300 -0.026 0.000 1.091 9 I CB 2.196 40.181 38.000 -0.025 0.000 1.242 9 I HN 0.345 nan 8.210 nan 0.000 0.439 10 D N 7.469 127.841 120.400 -0.047 0.000 2.338 10 D HA 0.131 4.861 4.640 0.151 0.000 0.255 10 D C -0.587 175.639 176.300 -0.124 0.000 1.237 10 D CA 0.073 54.019 54.000 -0.090 0.000 0.883 10 D CB 1.041 41.795 40.800 -0.076 0.000 1.087 10 D HN 0.361 nan 8.370 nan 0.000 0.485 11 L N 4.978 126.126 121.223 -0.125 0.000 2.314 11 L HA 0.486 4.916 4.340 0.151 0.000 0.275 11 L C 0.398 177.178 176.870 -0.149 0.000 1.068 11 L CA -0.445 54.329 54.840 -0.110 0.000 0.894 11 L CB 0.249 42.270 42.059 -0.065 0.000 1.275 11 L HN 0.418 nan 8.230 nan 0.000 0.432 12 G N 1.771 110.435 108.800 -0.226 0.000 2.504 12 G HA2 0.274 4.325 3.960 0.151 0.000 0.288 12 G HA3 0.274 4.325 3.960 0.151 0.000 0.288 12 G C 0.776 175.611 174.900 -0.108 0.000 1.182 12 G CA -0.172 44.763 45.100 -0.275 0.000 0.894 12 G HN 0.613 nan 8.290 nan 0.000 0.521 13 T N 0.443 114.977 114.554 -0.033 0.000 2.746 13 T HA -0.109 4.332 4.350 0.151 0.000 0.267 13 T C 2.340 177.124 174.700 0.140 0.000 1.039 13 T CA 2.058 64.206 62.100 0.081 0.000 1.142 13 T CB -0.142 68.815 68.868 0.149 0.000 0.866 13 T HN 0.489 nan 8.240 nan 0.000 0.444 14 T N -0.129 114.525 114.554 0.166 0.000 3.038 14 T HA 0.259 4.700 4.350 0.151 0.000 0.244 14 T C 0.036 174.930 174.700 0.325 0.000 1.016 14 T CA -0.011 62.270 62.100 0.303 0.000 1.098 14 T CB 0.054 69.127 68.868 0.342 0.000 0.954 14 T HN 0.621 nan 8.240 nan 0.000 0.469 15 Y N 0.111 120.481 120.300 0.117 0.000 2.588 15 Y HA 0.802 5.441 4.550 0.147 0.000 0.343 15 Y C -1.161 174.768 175.900 0.050 0.000 1.065 15 Y CA -1.532 56.612 58.100 0.072 0.000 1.038 15 Y CB 1.272 39.759 38.460 0.044 0.000 1.297 15 Y HN -0.206 nan 8.280 nan 0.000 0.467 16 S N 1.344 117.083 115.700 0.064 0.000 2.600 16 S HA 0.743 5.303 4.470 0.151 0.000 0.300 16 S C -1.503 173.166 174.600 0.114 0.000 1.087 16 S CA -0.648 57.525 58.200 -0.045 0.000 0.965 16 S CB 1.712 64.896 63.200 -0.027 0.000 1.089 16 S HN 0.984 nan 8.310 nan 0.000 0.496 17 C N 1.780 121.115 119.300 0.058 0.000 2.783 17 C HA 0.837 5.387 4.460 0.151 0.000 0.312 17 C C -0.981 174.033 174.990 0.039 0.000 1.182 17 C CA -0.311 58.770 59.018 0.105 0.000 1.432 17 C CB 0.800 28.661 27.740 0.202 0.000 1.933 17 C HN 0.727 nan 8.230 nan 0.000 0.473 18 V N 5.283 125.211 119.914 0.024 0.000 2.531 18 V HA 0.900 5.111 4.120 0.151 0.000 0.301 18 V C 0.297 176.384 176.094 -0.013 0.000 1.034 18 V CA 0.716 63.018 62.300 0.003 0.000 0.865 18 V CB 1.533 33.356 31.823 0.000 0.000 0.995 18 V HN 1.258 nan 8.190 nan 0.000 0.424 19 G N 3.750 112.541 108.800 -0.014 0.000 2.511 19 G HA2 0.693 4.744 3.960 0.151 0.000 0.318 19 G HA3 0.693 4.744 3.960 0.151 0.000 0.318 19 G C -1.505 173.380 174.900 -0.025 0.000 1.210 19 G CA -0.633 44.445 45.100 -0.036 0.000 0.969 19 G HN 1.138 nan 8.290 nan 0.000 0.484 20 V N 1.028 120.923 119.914 -0.031 0.000 2.668 20 V HA 0.606 4.816 4.120 0.151 0.000 0.304 20 V C -1.623 174.465 176.094 -0.010 0.000 1.071 20 V CA -1.027 61.276 62.300 0.005 0.000 0.894 20 V CB 1.518 33.362 31.823 0.035 0.000 1.008 20 V HN 0.680 nan 8.190 nan 0.000 0.425 21 F N 7.362 127.235 119.950 -0.127 0.000 2.413 21 F HA 0.664 5.281 4.527 0.150 0.000 0.359 21 F C 0.224 175.947 175.800 -0.127 0.000 1.122 21 F CA 0.284 58.197 58.000 -0.143 0.000 1.160 21 F CB 0.673 39.591 39.000 -0.136 0.000 1.146 21 F HN 0.679 nan 8.300 nan 0.000 0.514 22 Q N 4.106 123.604 119.800 -0.504 0.000 2.377 22 Q HA 0.351 4.781 4.340 0.151 0.000 0.279 22 Q C -0.667 175.000 176.000 -0.555 0.000 1.049 22 Q CA -1.038 54.474 55.803 -0.485 0.000 0.825 22 Q CB 1.450 29.909 28.738 -0.466 0.000 1.401 22 Q HN 0.594 nan 8.270 nan 0.000 0.404 23 H N 0.528 119.468 119.070 -0.215 0.000 2.776 23 H HA -0.184 4.463 4.556 0.151 0.000 0.300 23 H C 0.759 175.939 175.328 -0.247 0.000 1.161 23 H CA 1.520 57.462 56.048 -0.178 0.000 1.147 23 H CB -1.780 27.910 29.762 -0.119 0.000 1.366 23 H HN 1.564 nan 8.280 nan 0.000 0.397 24 G N -0.329 108.280 108.800 -0.319 0.000 2.212 24 G HA2 -0.248 3.802 3.960 0.151 0.000 0.255 24 G HA3 -0.248 3.802 3.960 0.151 0.000 0.255 24 G C -0.036 174.603 174.900 -0.435 0.000 1.062 24 G CA 0.669 45.599 45.100 -0.283 0.000 0.815 24 G HN 0.694 nan 8.290 nan 0.000 0.497 25 K N -1.041 118.728 120.400 -1.052 0.000 2.663 25 K HA 0.333 4.744 4.320 0.151 0.000 0.267 25 K C -0.589 175.614 176.600 -0.662 0.000 1.004 25 K CA -0.376 55.589 56.287 -0.538 0.000 0.947 25 K CB 1.921 34.273 32.500 -0.248 0.000 1.372 25 K HN 0.871 nan 8.250 nan 0.000 0.411 26 V N 2.378 122.073 119.914 -0.365 0.000 2.461 26 V HA 0.446 4.657 4.120 0.151 0.000 0.275 26 V C -0.603 175.362 176.094 -0.216 0.000 1.047 26 V CA 0.012 62.117 62.300 -0.324 0.000 0.955 26 V CB 1.361 32.875 31.823 -0.515 0.000 0.988 26 V HN 0.763 nan 8.190 nan 0.000 0.471 27 E N 6.330 126.431 120.200 -0.165 0.000 2.081 27 E HA 0.407 4.848 4.350 0.151 0.000 0.276 27 E C -0.547 175.963 176.600 -0.149 0.000 0.950 27 E CA -0.634 55.687 56.400 -0.133 0.000 0.776 27 E CB 0.884 30.521 29.700 -0.105 0.000 1.094 27 E HN 0.699 nan 8.360 nan 0.000 0.402 28 I N 6.403 126.906 120.570 -0.112 0.000 2.421 28 I HA 0.104 4.364 4.170 0.151 0.000 0.291 28 I C 0.428 176.445 176.117 -0.167 0.000 1.089 28 I CA -0.117 61.130 61.300 -0.089 0.000 1.354 28 I CB -0.286 37.708 38.000 -0.011 0.000 1.413 28 I HN 0.570 nan 8.210 nan 0.000 0.513 29 I N 5.514 125.974 120.570 -0.185 0.000 2.529 29 I HA 0.198 4.459 4.170 0.151 0.000 0.284 29 I C 0.908 176.924 176.117 -0.169 0.000 1.082 29 I CA -0.214 60.915 61.300 -0.284 0.000 1.406 29 I CB 0.818 38.689 38.000 -0.215 0.000 1.405 29 I HN 0.606 nan 8.210 nan 0.000 0.548 30 A N 5.616 128.324 122.820 -0.186 0.000 2.331 30 A HA 0.390 4.801 4.320 0.151 0.000 0.283 30 A C 0.103 177.654 177.584 -0.054 0.000 1.142 30 A CA -0.703 51.276 52.037 -0.097 0.000 0.812 30 A CB 0.294 19.242 19.000 -0.087 0.000 1.074 30 A HN 0.851 nan 8.150 nan 0.000 0.497 31 N N 1.093 119.775 118.700 -0.031 0.000 2.332 31 N HA 0.004 4.835 4.740 0.151 0.000 0.282 31 N C 0.553 176.058 175.510 -0.008 0.000 1.288 31 N CA 0.190 53.231 53.050 -0.014 0.000 0.949 31 N CB 0.086 38.565 38.487 -0.013 0.000 1.108 31 N HN 0.629 nan 8.380 nan 0.000 0.542 32 D N -2.271 118.126 120.400 -0.005 0.000 2.348 32 D HA -0.139 4.592 4.640 0.151 0.000 0.216 32 D C 0.510 176.805 176.300 -0.008 0.000 0.970 32 D CA 0.824 54.823 54.000 -0.002 0.000 0.889 32 D CB -0.058 40.740 40.800 -0.003 0.000 0.912 32 D HN 0.416 nan 8.370 nan 0.000 0.524 33 Q N -0.319 119.471 119.800 -0.016 0.000 2.282 33 Q HA 0.190 4.620 4.340 0.151 0.000 0.206 33 Q C 1.261 177.248 176.000 -0.022 0.000 0.878 33 Q CA 0.646 56.436 55.803 -0.021 0.000 0.944 33 Q CB 1.042 29.762 28.738 -0.030 0.000 1.100 33 Q HN 0.561 nan 8.270 nan 0.000 0.509 34 G N 1.563 110.351 108.800 -0.020 0.000 2.157 34 G HA2 -0.192 3.858 3.960 0.151 0.000 0.239 34 G HA3 -0.192 3.858 3.960 0.151 0.000 0.239 34 G C -0.007 174.873 174.900 -0.033 0.000 0.982 34 G CA -0.160 44.926 45.100 -0.024 0.000 0.650 34 G HN 0.238 nan 8.290 nan 0.000 0.527 35 N N -0.198 118.481 118.700 -0.035 0.000 2.456 35 N HA 0.490 5.320 4.740 0.151 0.000 0.288 35 N C 1.135 176.622 175.510 -0.038 0.000 1.059 35 N CA -0.506 52.519 53.050 -0.041 0.000 0.946 35 N CB 1.143 39.604 38.487 -0.044 0.000 1.150 35 N HN 0.261 nan 8.380 nan 0.000 0.479 36 R N -0.501 119.974 120.500 -0.042 0.000 2.299 36 R HA 0.044 4.474 4.340 0.151 0.000 0.197 36 R C 0.487 176.789 176.300 0.004 0.000 0.971 36 R CA 0.486 56.567 56.100 -0.031 0.000 1.030 36 R CB 0.100 30.379 30.300 -0.035 0.000 0.932 36 R HN 0.659 nan 8.270 nan 0.000 0.477 37 T N -3.053 111.498 114.554 -0.004 0.000 2.916 37 T HA 0.491 4.932 4.350 0.151 0.000 0.292 37 T C -0.252 174.487 174.700 0.064 0.000 1.064 37 T CA -0.766 61.383 62.100 0.083 0.000 1.011 37 T CB 2.613 71.502 68.868 0.034 0.000 1.152 37 T HN -0.233 nan 8.240 nan 0.000 0.510 38 T N 3.292 117.920 114.554 0.123 0.000 2.840 38 T HA 0.547 4.988 4.350 0.151 0.000 0.287 38 T C -2.867 171.895 174.700 0.103 0.000 0.991 38 T CA -1.163 60.975 62.100 0.063 0.000 0.964 38 T CB 1.499 70.390 68.868 0.038 0.000 0.954 38 T HN 0.456 nan 8.240 nan 0.000 0.438 39 P HA 0.100 nan 4.420 nan 0.000 0.264 39 P C -0.132 177.272 177.300 0.173 0.000 1.183 39 P CA -0.115 63.027 63.100 0.071 0.000 0.763 39 P CB 0.273 31.840 31.700 -0.221 0.000 0.807 40 S N 2.255 118.118 115.700 0.272 0.000 3.811 40 S HA 0.164 4.724 4.470 0.151 0.000 0.205 40 S C -0.324 174.414 174.600 0.231 0.000 1.445 40 S CA 0.056 58.365 58.200 0.182 0.000 1.097 40 S CB -1.206 62.052 63.200 0.096 0.000 1.350 40 S HN 0.306 nan 8.310 nan 0.000 0.471 41 Y N 0.162 120.434 120.300 -0.048 0.000 2.429 41 Y HA 0.604 5.243 4.550 0.149 0.000 0.342 41 Y C -0.008 175.803 175.900 -0.148 0.000 1.004 41 Y CA -1.451 56.606 58.100 -0.071 0.000 1.075 41 Y CB 1.471 39.889 38.460 -0.069 0.000 1.214 41 Y HN -0.001 nan 8.280 nan 0.000 0.455 42 V N 2.535 122.388 119.914 -0.101 0.000 2.577 42 V HA 0.822 5.033 4.120 0.151 0.000 0.303 42 V C -0.681 175.187 176.094 -0.377 0.000 1.042 42 V CA -0.999 61.116 62.300 -0.307 0.000 0.872 42 V CB 1.528 33.095 31.823 -0.427 0.000 0.998 42 V HN 0.859 nan 8.190 nan 0.000 0.423 43 A N 4.712 127.258 122.820 -0.457 0.000 2.342 43 A HA 0.935 5.346 4.320 0.151 0.000 0.323 43 A C -1.194 176.030 177.584 -0.601 0.000 1.125 43 A CA -0.370 51.463 52.037 -0.340 0.000 0.785 43 A CB 0.846 19.775 19.000 -0.118 0.000 1.221 43 A HN 0.622 nan 8.150 nan 0.000 0.463 44 F N 1.598 121.482 119.950 -0.110 0.000 2.427 44 F HA 0.585 5.201 4.527 0.150 0.000 0.346 44 F C 1.134 176.959 175.800 0.042 0.000 1.120 44 F CA 0.037 57.967 58.000 -0.116 0.000 1.033 44 F CB 2.399 41.328 39.000 -0.118 0.000 1.126 44 F HN 0.706 nan 8.300 nan 0.000 0.462 45 T N -2.472 112.225 114.554 0.239 0.000 2.807 45 T HA 0.298 4.738 4.350 0.151 0.000 0.277 45 T C 0.477 175.326 174.700 0.249 0.000 1.006 45 T CA -0.792 61.428 62.100 0.200 0.000 1.006 45 T CB 1.371 70.307 68.868 0.113 0.000 1.274 45 T HN 0.372 nan 8.240 nan 0.000 0.569 46 D N 0.634 121.130 120.400 0.160 0.000 2.310 46 D HA 0.031 4.761 4.640 0.151 0.000 0.212 46 D C 1.777 178.146 176.300 0.114 0.000 0.965 46 D CA 1.803 55.877 54.000 0.125 0.000 0.879 46 D CB -0.034 40.815 40.800 0.083 0.000 0.921 46 D HN 0.829 nan 8.370 nan 0.000 0.510 47 T N -3.377 111.259 114.554 0.137 0.000 2.992 47 T HA 0.135 4.575 4.350 0.151 0.000 0.255 47 T C 0.495 175.280 174.700 0.142 0.000 0.938 47 T CA -0.400 61.764 62.100 0.106 0.000 0.895 47 T CB 1.213 70.125 68.868 0.073 0.000 1.221 47 T HN 0.299 nan 8.240 nan 0.000 0.512 48 E N 0.074 120.403 120.200 0.215 0.000 2.417 48 E HA 0.417 4.857 4.350 0.151 0.000 0.280 48 E C -1.833 174.856 176.600 0.147 0.000 1.112 48 E CA -1.140 55.382 56.400 0.204 0.000 0.863 48 E CB 1.081 30.833 29.700 0.086 0.000 1.346 48 E HN 0.039 nan 8.360 nan 0.000 0.443 49 R N 1.148 121.654 120.500 0.010 0.000 2.294 49 R HA 0.493 4.923 4.340 0.151 0.000 0.319 49 R C -0.676 175.482 176.300 -0.237 0.000 0.984 49 R CA -0.533 55.388 56.100 -0.298 0.000 0.861 49 R CB 0.950 31.022 30.300 -0.379 0.000 1.104 49 R HN 0.379 nan 8.270 nan 0.000 0.451 50 L N 5.656 126.700 121.223 -0.299 0.000 2.307 50 L HA 0.565 4.996 4.340 0.151 0.000 0.284 50 L C -0.360 176.368 176.870 -0.237 0.000 1.023 50 L CA -0.701 54.016 54.840 -0.205 0.000 0.810 50 L CB 1.520 43.495 42.059 -0.141 0.000 1.231 50 L HN 0.466 nan 8.230 nan 0.000 0.423 51 I N 1.478 121.951 120.570 -0.162 0.000 2.569 51 I HA 0.812 5.072 4.170 0.151 0.000 0.296 51 I C 0.780 176.853 176.117 -0.072 0.000 1.028 51 I CA -0.518 60.703 61.300 -0.130 0.000 1.082 51 I CB 1.754 39.678 38.000 -0.126 0.000 1.264 51 I HN 0.791 nan 8.210 nan 0.000 0.429 52 G N 3.922 112.701 108.800 -0.035 0.000 2.498 52 G HA2 -0.245 3.806 3.960 0.151 0.000 0.245 52 G HA3 -0.245 3.806 3.960 0.151 0.000 0.245 52 G C 0.391 175.244 174.900 -0.079 0.000 1.204 52 G CA 0.297 45.378 45.100 -0.032 0.000 0.933 52 G HN 0.628 nan 8.290 nan 0.000 0.574 53 D N 0.450 120.796 120.400 -0.090 0.000 2.157 53 D HA -0.172 4.558 4.640 0.151 0.000 0.191 53 D C 2.806 179.043 176.300 -0.105 0.000 1.004 53 D CA 2.677 56.608 54.000 -0.115 0.000 0.854 53 D CB -0.673 40.078 40.800 -0.081 0.000 0.936 53 D HN 0.914 nan 8.370 nan 0.000 0.446 54 A N 1.018 123.791 122.820 -0.078 0.000 1.940 54 A HA -0.061 4.350 4.320 0.151 0.000 0.219 54 A C 2.330 179.873 177.584 -0.068 0.000 1.176 54 A CA 2.269 54.266 52.037 -0.066 0.000 0.631 54 A CB -0.510 18.455 19.000 -0.058 0.000 0.814 54 A HN 0.277 nan 8.150 nan 0.000 0.446 55 A N -0.670 122.108 122.820 -0.070 0.000 1.970 55 A HA -0.032 4.379 4.320 0.151 0.000 0.216 55 A C 2.075 179.652 177.584 -0.010 0.000 1.170 55 A CA 1.734 53.751 52.037 -0.034 0.000 0.645 55 A CB -0.302 18.689 19.000 -0.015 0.000 0.816 55 A HN 0.527 nan 8.150 nan 0.000 0.447 56 K N -0.232 120.072 120.400 -0.159 0.000 2.116 56 K HA -0.087 4.323 4.320 0.151 0.000 0.203 56 K C 1.463 177.956 176.600 -0.178 0.000 1.052 56 K CA 1.169 57.248 56.287 -0.346 0.000 0.952 56 K CB -0.099 31.989 32.500 -0.686 0.000 0.729 56 K HN 0.353 nan 8.250 nan 0.000 0.446 57 N N 1.310 119.934 118.700 -0.126 0.000 2.223 57 N HA -0.164 4.666 4.740 0.151 0.000 0.185 57 N C 1.029 176.514 175.510 -0.043 0.000 1.016 57 N CA 1.198 54.199 53.050 -0.082 0.000 0.863 57 N CB -0.003 38.444 38.487 -0.067 0.000 0.983 57 N HN 0.424 nan 8.380 nan 0.000 0.429 58 Q N -0.506 119.279 119.800 -0.025 0.000 2.189 58 Q HA 0.269 4.699 4.340 0.151 0.000 0.221 58 Q C 0.987 177.007 176.000 0.034 0.000 0.848 58 Q CA -0.010 55.795 55.803 0.004 0.000 1.007 58 Q CB -0.035 28.706 28.738 0.004 0.000 1.116 58 Q HN -0.051 nan 8.270 nan 0.000 0.481 59 V N -0.121 119.817 119.914 0.039 0.000 2.970 59 V HA -0.002 4.209 4.120 0.151 0.000 0.260 59 V C 1.824 177.963 176.094 0.075 0.000 1.100 59 V CA 1.693 64.041 62.300 0.081 0.000 1.122 59 V CB -0.228 31.655 31.823 0.099 0.000 0.721 59 V HN 0.614 nan 8.190 nan 0.000 0.483 60 A N -0.816 122.033 122.820 0.048 0.000 2.021 60 A HA 0.025 4.436 4.320 0.151 0.000 0.216 60 A C 1.886 179.502 177.584 0.055 0.000 1.163 60 A CA 1.264 53.331 52.037 0.050 0.000 0.676 60 A CB -0.267 18.753 19.000 0.033 0.000 0.818 60 A HN 0.535 nan 8.150 nan 0.000 0.453 61 M N -1.057 118.574 119.600 0.051 0.000 2.541 61 M HA 0.198 4.769 4.480 0.151 0.000 0.252 61 M C 0.571 176.910 176.300 0.066 0.000 1.125 61 M CA 0.692 56.022 55.300 0.050 0.000 1.091 61 M CB 0.157 32.781 32.600 0.039 0.000 1.420 61 M HN 0.340 nan 8.290 nan 0.000 0.486 62 N N -0.593 118.156 118.700 0.082 0.000 2.609 62 N HA 0.162 4.992 4.740 0.151 0.000 0.251 62 N C -2.375 173.217 175.510 0.136 0.000 1.526 62 N CA -0.716 52.395 53.050 0.103 0.000 0.931 62 N CB 0.693 39.238 38.487 0.096 0.000 1.460 62 N HN -0.148 nan 8.380 nan 0.000 0.526 63 P HA -0.053 nan 4.420 nan 0.000 0.230 63 P C 1.142 178.596 177.300 0.256 0.000 1.158 63 P CA 0.877 64.099 63.100 0.203 0.000 0.769 63 P CB 0.474 32.285 31.700 0.186 0.000 0.807 64 T N -0.728 113.951 114.554 0.208 0.000 2.894 64 T HA 0.046 4.486 4.350 0.151 0.000 0.258 64 T C 1.354 176.197 174.700 0.239 0.000 1.043 64 T CA 0.875 63.100 62.100 0.210 0.000 1.141 64 T CB -0.499 68.458 68.868 0.149 0.000 0.873 64 T HN -0.026 nan 8.240 nan 0.000 0.449 65 N N 1.453 120.283 118.700 0.218 0.000 2.251 65 N HA 0.125 4.956 4.740 0.151 0.000 0.217 65 N C -0.563 175.105 175.510 0.263 0.000 1.124 65 N CA 0.081 53.283 53.050 0.252 0.000 0.843 65 N CB 0.770 39.409 38.487 0.253 0.000 1.024 65 N HN 0.321 nan 8.380 nan 0.000 0.501 66 T N 1.303 115.983 114.554 0.210 0.000 2.781 66 T HA 0.318 4.758 4.350 0.151 0.000 0.305 66 T C 0.448 175.184 174.700 0.061 0.000 1.001 66 T CA -0.421 61.763 62.100 0.141 0.000 0.950 66 T CB 1.540 70.509 68.868 0.168 0.000 0.955 66 T HN -0.208 nan 8.240 nan 0.000 0.471 67 V N 5.680 125.481 119.914 -0.188 0.000 2.465 67 V HA 0.707 4.917 4.120 0.151 0.000 0.279 67 V C -0.128 175.603 176.094 -0.605 0.000 1.045 67 V CA -0.679 61.174 62.300 -0.745 0.000 0.938 67 V CB -0.128 31.321 31.823 -0.624 0.000 0.986 67 V HN 0.862 nan 8.190 nan 0.000 0.467 68 F N -0.023 119.260 119.950 -1.112 0.000 2.950 68 F HA 0.718 5.333 4.527 0.146 0.000 0.327 68 F C 0.284 175.685 175.800 -0.665 0.000 1.197 68 F CA -1.222 56.252 58.000 -0.877 0.000 0.954 68 F CB 0.838 39.107 39.000 -1.218 0.000 1.442 68 F HN 0.390 nan 8.300 nan 0.000 0.509 69 D N -0.186 120.076 120.400 -0.230 0.000 2.955 69 D HA -0.218 4.512 4.640 0.151 0.000 0.226 69 D C 1.308 177.423 176.300 -0.308 0.000 1.178 69 D CA 1.019 54.923 54.000 -0.161 0.000 0.808 69 D CB -1.028 39.706 40.800 -0.110 0.000 1.099 69 D HN 0.887 nan 8.370 nan 0.000 0.421 70 A N 0.017 122.642 122.820 -0.326 0.000 2.125 70 A HA -0.188 4.223 4.320 0.151 0.000 0.219 70 A C 1.996 179.552 177.584 -0.047 0.000 1.156 70 A CA 1.754 53.652 52.037 -0.232 0.000 0.671 70 A CB -0.222 18.648 19.000 -0.217 0.000 0.794 70 A HN 0.324 nan 8.150 nan 0.000 0.459 71 K N -0.363 120.051 120.400 0.023 0.000 2.432 71 K HA 0.012 4.422 4.320 0.151 0.000 0.196 71 K C 1.673 178.397 176.600 0.206 0.000 1.038 71 K CA 0.494 56.858 56.287 0.129 0.000 0.986 71 K CB -0.071 32.508 32.500 0.131 0.000 0.782 71 K HN 0.445 nan 8.250 nan 0.000 0.485 72 R N -0.225 120.397 120.500 0.204 0.000 2.276 72 R HA 0.131 4.562 4.340 0.151 0.000 0.196 72 R C 1.532 177.973 176.300 0.235 0.000 0.961 72 R CA 0.330 56.599 56.100 0.282 0.000 1.024 72 R CB 0.279 30.850 30.300 0.451 0.000 0.940 72 R HN 0.172 nan 8.270 nan 0.000 0.480 73 L N -0.213 121.105 121.223 0.157 0.000 2.575 73 L HA 0.266 4.696 4.340 0.151 0.000 0.228 73 L C 0.859 177.765 176.870 0.061 0.000 1.075 73 L CA -0.247 54.668 54.840 0.125 0.000 0.867 73 L CB 0.431 42.560 42.059 0.116 0.000 1.097 73 L HN 0.095 nan 8.230 nan 0.000 0.485 74 I N 1.272 121.859 120.570 0.028 0.000 2.598 74 I HA 0.072 4.332 4.170 0.151 0.000 0.284 74 I C 1.370 177.421 176.117 -0.110 0.000 1.140 74 I CA 0.984 62.277 61.300 -0.011 0.000 1.420 74 I CB 0.654 38.662 38.000 0.013 0.000 1.387 74 I HN 0.402 nan 8.210 nan 0.000 0.553 75 G N 6.156 114.909 108.800 -0.079 0.000 2.189 75 G HA2 -0.291 3.759 3.960 0.151 0.000 0.267 75 G HA3 -0.291 3.759 3.960 0.151 0.000 0.267 75 G C 0.419 175.268 174.900 -0.086 0.000 0.975 75 G CA 0.048 45.079 45.100 -0.114 0.000 0.644 75 G HN 0.634 nan 8.290 nan 0.000 0.537 76 R N 0.051 120.526 120.500 -0.043 0.000 2.573 76 R HA 0.646 5.076 4.340 0.151 0.000 0.272 76 R C 0.707 177.032 176.300 0.043 0.000 1.009 76 R CA -0.859 55.235 56.100 -0.010 0.000 1.059 76 R CB 0.926 31.226 30.300 -0.000 0.000 1.112 76 R HN 0.145 nan 8.270 nan 0.000 0.517 77 R N 0.525 121.055 120.500 0.049 0.000 2.541 77 R HA 0.122 4.553 4.340 0.151 0.000 0.263 77 R C 0.985 177.369 176.300 0.139 0.000 1.112 77 R CA -0.310 55.850 56.100 0.100 0.000 1.170 77 R CB 0.257 30.603 30.300 0.076 0.000 1.167 77 R HN 0.555 nan 8.270 nan 0.000 0.582 78 F N 0.610 120.582 119.950 0.036 0.000 2.416 78 F HA -0.010 4.611 4.527 0.156 0.000 0.296 78 F C 1.094 176.913 175.800 0.032 0.000 1.099 78 F CA 1.327 59.353 58.000 0.043 0.000 1.427 78 F CB 0.401 39.425 39.000 0.041 0.000 1.079 78 F HN 0.416 nan 8.300 nan 0.000 0.536 79 D N 0.250 120.710 120.400 0.100 0.000 2.342 79 D HA -0.055 4.675 4.640 0.151 0.000 0.221 79 D C -0.063 176.220 176.300 -0.028 0.000 1.101 79 D CA 0.077 54.083 54.000 0.010 0.000 0.837 79 D CB -0.348 40.498 40.800 0.078 0.000 0.938 79 D HN 0.268 nan 8.370 nan 0.000 0.508 80 D N 1.122 121.503 120.400 -0.031 0.000 2.658 80 D HA -0.098 4.633 4.640 0.151 0.000 0.230 80 D C 1.405 177.669 176.300 -0.059 0.000 1.118 80 D CA 0.055 54.035 54.000 -0.034 0.000 0.848 80 D CB 1.247 42.034 40.800 -0.022 0.000 1.160 80 D HN 0.072 nan 8.370 nan 0.000 0.497 81 A N 3.976 126.770 122.820 -0.044 0.000 1.940 81 A HA -0.234 4.176 4.320 0.151 0.000 0.221 81 A C 2.378 179.921 177.584 -0.068 0.000 1.190 81 A CA 1.987 53.992 52.037 -0.053 0.000 0.647 81 A CB -0.587 18.388 19.000 -0.041 0.000 0.821 81 A HN 0.560 nan 8.150 nan 0.000 0.457 82 V N -0.886 118.995 119.914 -0.055 0.000 2.379 82 V HA -0.189 4.022 4.120 0.151 0.000 0.245 82 V C 2.540 178.597 176.094 -0.062 0.000 1.044 82 V CA 1.785 64.057 62.300 -0.047 0.000 1.036 82 V CB -0.558 31.259 31.823 -0.010 0.000 0.664 82 V HN 0.391 nan 8.190 nan 0.000 0.453 83 V N -0.501 119.372 119.914 -0.068 0.000 2.307 83 V HA -0.229 3.982 4.120 0.151 0.000 0.245 83 V C 2.622 178.586 176.094 -0.217 0.000 1.045 83 V CA 1.630 63.877 62.300 -0.089 0.000 1.024 83 V CB -0.619 31.117 31.823 -0.145 0.000 0.651 83 V HN 0.497 nan 8.190 nan 0.000 0.449 84 Q N -0.037 119.618 119.800 -0.241 0.000 2.096 84 Q HA -0.177 4.253 4.340 0.151 0.000 0.204 84 Q C 2.520 178.402 176.000 -0.197 0.000 0.982 84 Q CA 2.167 57.826 55.803 -0.239 0.000 0.850 84 Q CB -0.705 27.927 28.738 -0.177 0.000 0.901 84 Q HN 0.680 nan 8.270 nan 0.000 0.422 85 S N -0.141 115.462 115.700 -0.161 0.000 2.558 85 S HA -0.035 4.525 4.470 0.151 0.000 0.217 85 S C 0.734 175.240 174.600 -0.156 0.000 0.975 85 S CA 0.331 58.461 58.200 -0.117 0.000 0.912 85 S CB 0.259 63.423 63.200 -0.060 0.000 0.776 85 S HN 0.137 nan 8.310 nan 0.000 0.526 86 D N 0.692 120.866 120.400 -0.377 0.000 2.388 86 D HA 0.226 4.957 4.640 0.151 0.000 0.208 86 D C 1.632 177.181 176.300 -1.252 0.000 1.035 86 D CA 0.223 53.716 54.000 -0.845 0.000 0.875 86 D CB -0.234 39.886 40.800 -1.133 0.000 0.984 86 D HN 0.375 nan 8.370 nan 0.000 0.508 87 M N 0.613 119.794 119.600 -0.698 0.000 2.267 87 M HA -0.145 4.426 4.480 0.151 0.000 0.263 87 M C 2.031 178.113 176.300 -0.364 0.000 1.063 87 M CA 1.146 56.225 55.300 -0.369 0.000 1.090 87 M CB 0.085 32.559 32.600 -0.209 0.000 1.392 87 M HN -0.139 nan 8.290 nan 0.000 0.422 88 K N -0.404 119.744 120.400 -0.421 0.000 2.209 88 K HA -0.183 4.227 4.320 0.151 0.000 0.204 88 K C 0.182 176.312 176.600 -0.783 0.000 1.048 88 K CA 1.358 57.299 56.287 -0.576 0.000 0.940 88 K CB 0.026 32.135 32.500 -0.650 0.000 0.729 88 K HN 0.488 nan 8.250 nan 0.000 0.451 89 H N -2.136 116.708 119.070 -0.376 0.000 2.567 89 H HA 0.172 4.824 4.556 0.160 0.000 0.267 89 H C -1.100 174.142 175.328 -0.144 0.000 1.148 89 H CA -0.494 55.392 56.048 -0.270 0.000 1.031 89 H CB 0.220 29.800 29.762 -0.302 0.000 1.691 89 H HN 0.064 nan 8.280 nan 0.000 0.588 90 W N 2.156 123.331 121.300 -0.209 0.000 2.538 90 W HA 0.284 5.035 4.660 0.151 0.000 0.322 90 W C -1.936 174.336 176.519 -0.411 0.000 1.028 90 W CA -3.102 53.964 57.345 -0.465 0.000 1.228 90 W CB 1.414 30.159 29.460 -1.192 0.000 1.356 90 W HN 0.018 nan 8.180 nan 0.000 0.452 91 P HA -0.128 nan 4.420 nan 0.000 0.221 91 P C 0.476 177.845 177.300 0.115 0.000 1.150 91 P CA 0.943 64.127 63.100 0.141 0.000 0.800 91 P CB 0.060 31.925 31.700 0.276 0.000 0.787 92 F N -0.867 119.158 119.950 0.125 0.000 2.403 92 F HA 0.469 5.085 4.527 0.148 0.000 0.320 92 F C 0.668 176.516 175.800 0.080 0.000 1.176 92 F CA -1.510 56.532 58.000 0.069 0.000 1.206 92 F CB -0.033 38.964 39.000 -0.006 0.000 1.235 92 F HN -0.322 nan 8.300 nan 0.000 0.565 93 M N 2.844 122.551 119.600 0.179 0.000 2.180 93 M HA 0.488 5.058 4.480 0.151 0.000 0.350 93 M C -1.592 174.812 176.300 0.173 0.000 1.125 93 M CA -0.790 54.570 55.300 0.101 0.000 1.031 93 M CB 1.221 33.876 32.600 0.092 0.000 1.623 93 M HN 0.550 nan 8.290 nan 0.000 0.451 94 V N 6.237 126.244 119.914 0.156 0.000 2.333 94 V HA 0.357 4.568 4.120 0.151 0.000 0.274 94 V C 0.079 176.348 176.094 0.292 0.000 1.028 94 V CA -0.746 61.708 62.300 0.256 0.000 0.851 94 V CB 0.794 32.797 31.823 0.300 0.000 1.000 94 V HN 0.658 nan 8.190 nan 0.000 0.456 95 V N 3.491 123.515 119.914 0.184 0.000 3.134 95 V HA 0.419 4.630 4.120 0.151 0.000 0.313 95 V C 0.215 176.207 176.094 -0.170 0.000 1.069 95 V CA -0.734 61.575 62.300 0.014 0.000 1.048 95 V CB 1.946 33.743 31.823 -0.044 0.000 1.119 95 V HN 0.889 nan 8.190 nan 0.000 0.461 96 N N 1.751 120.144 118.700 -0.512 0.000 2.511 96 N HA 0.189 5.019 4.740 0.151 0.000 0.249 96 N C -1.254 174.061 175.510 -0.326 0.000 0.971 96 N CA -0.335 52.248 53.050 -0.778 0.000 0.938 96 N CB 0.978 38.728 38.487 -1.229 0.000 1.131 96 N HN 0.635 nan 8.380 nan 0.000 0.505 97 D N 3.072 123.374 120.400 -0.164 0.000 2.456 97 D HA 0.298 5.028 4.640 0.151 0.000 0.219 97 D C 0.022 176.307 176.300 -0.025 0.000 1.126 97 D CA -0.185 53.773 54.000 -0.071 0.000 0.890 97 D CB 0.283 41.074 40.800 -0.015 0.000 1.025 97 D HN 0.673 nan 8.370 nan 0.000 0.511 98 A N 3.115 125.900 122.820 -0.058 0.000 2.462 98 A HA -0.054 4.356 4.320 0.151 0.000 0.294 98 A C 1.548 179.127 177.584 -0.008 0.000 1.461 98 A CA 1.671 53.689 52.037 -0.032 0.000 0.765 98 A CB -1.817 17.180 19.000 -0.006 0.000 1.071 98 A HN 1.348 nan 8.150 nan 0.000 0.401 99 G N -1.931 106.851 108.800 -0.031 0.000 2.199 99 G HA2 -0.267 3.784 3.960 0.151 0.000 0.254 99 G HA3 -0.267 3.784 3.960 0.151 0.000 0.254 99 G C 0.203 175.183 174.900 0.134 0.000 0.982 99 G CA 0.605 45.737 45.100 0.053 0.000 0.632 99 G HN 1.153 nan 8.290 nan 0.000 0.529 100 R N 1.365 121.937 120.500 0.120 0.000 2.346 100 R HA 0.461 4.891 4.340 0.151 0.000 0.311 100 R C -2.541 173.901 176.300 0.237 0.000 0.983 100 R CA -1.708 54.506 56.100 0.189 0.000 0.880 100 R CB 2.006 32.419 30.300 0.189 0.000 1.100 100 R HN 0.174 nan 8.270 nan 0.000 0.453 101 P HA 0.208 nan 4.420 nan 0.000 0.278 101 P C -1.132 176.312 177.300 0.240 0.000 1.238 101 P CA -0.331 63.004 63.100 0.391 0.000 0.794 101 P CB 1.191 33.144 31.700 0.420 0.000 0.955 102 K N 1.046 121.536 120.400 0.151 0.000 2.498 102 K HA 0.432 4.843 4.320 0.151 0.000 0.254 102 K C -1.011 175.639 176.600 0.083 0.000 0.933 102 K CA -1.067 55.237 56.287 0.028 0.000 0.806 102 K CB 2.462 34.845 32.500 -0.195 0.000 1.301 102 K HN 0.136 nan 8.250 nan 0.000 0.432 103 V N 2.616 122.589 119.914 0.099 0.000 2.498 103 V HA 0.173 4.384 4.120 0.151 0.000 0.279 103 V C 0.010 176.161 176.094 0.096 0.000 1.048 103 V CA -0.434 61.954 62.300 0.147 0.000 0.967 103 V CB 1.136 33.019 31.823 0.100 0.000 0.988 103 V HN 0.681 nan 8.190 nan 0.000 0.473 104 Q N 3.327 123.179 119.800 0.087 0.000 2.293 104 Q HA 0.697 5.128 4.340 0.151 0.000 0.261 104 Q C -0.866 175.151 176.000 0.028 0.000 0.960 104 Q CA -0.430 55.378 55.803 0.009 0.000 0.882 104 Q CB 2.022 30.751 28.738 -0.015 0.000 1.275 104 Q HN 0.808 nan 8.270 nan 0.000 0.445 105 V N -0.012 119.877 119.914 -0.042 0.000 3.156 105 V HA 0.619 4.830 4.120 0.151 0.000 0.310 105 V C -1.167 174.921 176.094 -0.011 0.000 1.234 105 V CA -0.989 61.294 62.300 -0.028 0.000 1.065 105 V CB 2.283 34.008 31.823 -0.164 0.000 1.088 105 V HN 0.652 nan 8.190 nan 0.000 0.451 106 E N 1.401 121.643 120.200 0.069 0.000 2.133 106 E HA 0.482 4.922 4.350 0.151 0.000 0.274 106 E C -1.980 174.769 176.600 0.250 0.000 0.930 106 E CA -0.229 56.242 56.400 0.118 0.000 0.770 106 E CB 2.096 31.861 29.700 0.108 0.000 1.104 106 E HN 0.756 nan 8.360 nan 0.000 0.403 107 Y N 2.486 122.827 120.300 0.068 0.000 2.332 107 Y HA 0.140 4.781 4.550 0.152 0.000 0.325 107 Y C -0.054 175.911 175.900 0.109 0.000 1.054 107 Y CA -1.673 56.520 58.100 0.155 0.000 1.119 107 Y CB 0.684 39.255 38.460 0.185 0.000 1.168 107 Y HN 0.520 nan 8.280 nan 0.000 0.439 108 K N 4.529 125.029 120.400 0.166 0.000 3.003 108 K HA -0.293 4.117 4.320 0.151 0.000 0.257 108 K C 1.044 177.641 176.600 -0.005 0.000 0.958 108 K CA 1.189 57.480 56.287 0.006 0.000 0.707 108 K CB -1.612 30.794 32.500 -0.158 0.000 1.279 108 K HN 1.378 nan 8.250 nan 0.000 0.479 109 G N 0.410 109.235 108.800 0.041 0.000 2.454 109 G HA2 -0.356 3.694 3.960 0.151 0.000 0.225 109 G HA3 -0.356 3.694 3.960 0.151 0.000 0.225 109 G C -0.116 174.786 174.900 0.003 0.000 1.138 109 G CA 0.301 45.414 45.100 0.021 0.000 0.667 109 G HN 0.540 nan 8.290 nan 0.000 0.512 110 E N 2.404 122.588 120.200 -0.026 0.000 2.324 110 E HA 0.352 4.792 4.350 0.151 0.000 0.271 110 E C -0.386 176.202 176.600 -0.021 0.000 1.028 110 E CA 0.277 56.653 56.400 -0.040 0.000 0.890 110 E CB 0.273 29.927 29.700 -0.076 0.000 1.004 110 E HN 0.265 nan 8.360 nan 0.000 0.431 111 T N 4.759 119.294 114.554 -0.031 0.000 2.765 111 T HA 0.088 4.529 4.350 0.151 0.000 0.284 111 T C 0.135 174.775 174.700 -0.100 0.000 0.946 111 T CA -0.143 61.931 62.100 -0.044 0.000 1.185 111 T CB 0.173 69.012 68.868 -0.048 0.000 0.887 111 T HN 0.165 nan 8.240 nan 0.000 0.532 112 K N 2.252 122.575 120.400 -0.129 0.000 2.156 112 K HA 0.647 5.057 4.320 0.151 0.000 0.250 112 K C 0.108 176.432 176.600 -0.460 0.000 0.955 112 K CA -0.699 55.400 56.287 -0.313 0.000 0.855 112 K CB 2.048 34.365 32.500 -0.306 0.000 1.101 112 K HN 0.659 nan 8.250 nan 0.000 0.434 113 S N 1.248 116.542 115.700 -0.677 0.000 2.542 113 S HA 0.837 5.397 4.470 0.151 0.000 0.293 113 S C -1.179 172.925 174.600 -0.827 0.000 1.089 113 S CA -0.684 57.179 58.200 -0.562 0.000 0.961 113 S CB 0.685 63.689 63.200 -0.327 0.000 1.062 113 S HN 0.352 nan 8.310 nan 0.000 0.483 114 F N 1.181 120.982 119.950 -0.248 0.000 2.604 114 F HA 0.409 5.026 4.527 0.151 0.000 0.316 114 F C -0.809 174.876 175.800 -0.191 0.000 1.136 114 F CA -0.951 56.930 58.000 -0.199 0.000 0.989 114 F CB 1.217 40.160 39.000 -0.095 0.000 1.258 114 F HN 0.613 nan 8.300 nan 0.000 0.451 115 Y N 2.777 123.180 120.300 0.173 0.000 2.457 115 Y HA 0.114 4.754 4.550 0.150 0.000 0.341 115 Y C -1.441 174.517 175.900 0.098 0.000 1.240 115 Y CA -1.172 56.995 58.100 0.111 0.000 1.437 115 Y CB 0.097 38.603 38.460 0.076 0.000 1.328 115 Y HN 0.402 nan 8.280 nan 0.000 0.588 116 P HA -0.212 nan 4.420 nan 0.000 0.221 116 P C 0.961 178.304 177.300 0.072 0.000 1.145 116 P CA 1.667 64.823 63.100 0.094 0.000 0.795 116 P CB 0.206 31.949 31.700 0.072 0.000 0.775 117 E N 0.006 120.272 120.200 0.109 0.000 2.435 117 E HA -0.101 4.339 4.350 0.151 0.000 0.195 117 E C 1.338 177.989 176.600 0.086 0.000 1.029 117 E CA 0.812 57.255 56.400 0.073 0.000 0.865 117 E CB -0.578 29.152 29.700 0.049 0.000 0.833 117 E HN 0.345 nan 8.360 nan 0.000 0.510 118 E N 0.961 121.249 120.200 0.147 0.000 2.076 118 E HA -0.043 4.397 4.350 0.151 0.000 0.190 118 E C 2.251 178.862 176.600 0.017 0.000 0.979 118 E CA 0.982 57.470 56.400 0.146 0.000 0.807 118 E CB 0.144 30.036 29.700 0.320 0.000 0.761 118 E HN 0.063 nan 8.360 nan 0.000 0.454 119 V N 1.247 121.147 119.914 -0.023 0.000 2.343 119 V HA -0.236 3.974 4.120 0.151 0.000 0.247 119 V C 2.230 178.270 176.094 -0.090 0.000 1.051 119 V CA 1.862 64.090 62.300 -0.120 0.000 1.036 119 V CB -0.366 31.374 31.823 -0.139 0.000 0.654 119 V HN 0.182 nan 8.190 nan 0.000 0.451 120 S N 0.495 116.170 115.700 -0.042 0.000 2.428 120 S HA -0.148 4.413 4.470 0.151 0.000 0.230 120 S C 2.226 176.814 174.600 -0.021 0.000 1.014 120 S CA 1.400 59.582 58.200 -0.029 0.000 0.957 120 S CB -0.268 62.930 63.200 -0.004 0.000 0.784 120 S HN 0.835 nan 8.310 nan 0.000 0.499 121 S N 2.005 117.700 115.700 -0.008 0.000 2.383 121 S HA -0.081 4.479 4.470 0.151 0.000 0.227 121 S C 1.862 176.448 174.600 -0.024 0.000 1.026 121 S CA 0.980 59.178 58.200 -0.004 0.000 0.981 121 S CB -0.580 62.632 63.200 0.020 0.000 0.818 121 S HN 0.371 nan 8.310 nan 0.000 0.472 122 M N 1.166 120.735 119.600 -0.052 0.000 2.089 122 M HA -0.113 4.457 4.480 0.151 0.000 0.257 122 M C 2.265 178.521 176.300 -0.073 0.000 1.071 122 M CA 1.843 57.092 55.300 -0.086 0.000 1.096 122 M CB -0.761 31.743 32.600 -0.160 0.000 1.330 122 M HN 0.260 nan 8.290 nan 0.000 0.403 123 V N 0.145 120.020 119.914 -0.065 0.000 2.548 123 V HA -0.206 4.004 4.120 0.151 0.000 0.249 123 V C 2.152 178.229 176.094 -0.029 0.000 1.055 123 V CA 1.383 63.656 62.300 -0.045 0.000 1.065 123 V CB -0.599 31.202 31.823 -0.035 0.000 0.681 123 V HN 0.462 nan 8.190 nan 0.000 0.462 124 L N -0.392 120.816 121.223 -0.025 0.000 2.156 124 L HA -0.107 4.324 4.340 0.151 0.000 0.208 124 L C 2.603 179.465 176.870 -0.013 0.000 1.095 124 L CA 1.496 56.327 54.840 -0.016 0.000 0.770 124 L CB -0.833 41.219 42.059 -0.011 0.000 0.914 124 L HN 0.328 nan 8.230 nan 0.000 0.439 125 T N -0.671 113.874 114.554 -0.016 0.000 2.746 125 T HA -0.210 4.230 4.350 0.151 0.000 0.267 125 T C 1.882 176.573 174.700 -0.015 0.000 1.039 125 T CA 1.350 63.442 62.100 -0.013 0.000 1.142 125 T CB -0.090 68.769 68.868 -0.015 0.000 0.866 125 T HN 0.055 nan 8.240 nan 0.000 0.444 126 K N 1.355 121.740 120.400 -0.025 0.000 2.001 126 K HA -0.075 4.335 4.320 0.151 0.000 0.214 126 K C 2.151 178.745 176.600 -0.010 0.000 1.050 126 K CA 1.590 57.864 56.287 -0.022 0.000 0.934 126 K CB -0.567 31.915 32.500 -0.030 0.000 0.718 126 K HN 0.119 nan 8.250 nan 0.000 0.443 127 M N 1.193 120.788 119.600 -0.008 0.000 2.108 127 M HA -0.134 4.437 4.480 0.151 0.000 0.261 127 M C 2.102 178.404 176.300 0.003 0.000 1.066 127 M CA 1.698 56.997 55.300 -0.001 0.000 1.107 127 M CB -1.158 31.440 32.600 -0.003 0.000 1.356 127 M HN 0.246 nan 8.290 nan 0.000 0.406 128 K N 0.647 121.048 120.400 0.001 0.000 2.032 128 K HA -0.197 4.213 4.320 0.151 0.000 0.209 128 K C 1.842 178.448 176.600 0.011 0.000 1.048 128 K CA 1.718 58.008 56.287 0.006 0.000 0.927 128 K CB -0.069 32.433 32.500 0.003 0.000 0.712 128 K HN 0.394 nan 8.250 nan 0.000 0.441 129 E N 0.556 120.760 120.200 0.007 0.000 2.118 129 E HA -0.177 4.263 4.350 0.151 0.000 0.195 129 E C 2.107 178.719 176.600 0.019 0.000 0.992 129 E CA 1.323 57.729 56.400 0.010 0.000 0.804 129 E CB -0.098 29.604 29.700 0.002 0.000 0.741 129 E HN 0.348 nan 8.360 nan 0.000 0.458 130 I N 0.844 121.424 120.570 0.017 0.000 2.163 130 I HA -0.320 3.940 4.170 0.151 0.000 0.243 130 I C 2.466 178.614 176.117 0.052 0.000 1.085 130 I CA 1.185 62.500 61.300 0.025 0.000 1.347 130 I CB -0.259 37.748 38.000 0.012 0.000 1.044 130 I HN 0.126 nan 8.210 nan 0.000 0.408 131 A N 0.050 122.900 122.820 0.050 0.000 1.929 131 A HA -0.189 4.222 4.320 0.151 0.000 0.216 131 A C 2.147 179.789 177.584 0.097 0.000 1.176 131 A CA 1.378 53.466 52.037 0.086 0.000 0.628 131 A CB -0.511 18.523 19.000 0.057 0.000 0.816 131 A HN 0.436 nan 8.150 nan 0.000 0.444 132 E N -0.180 120.051 120.200 0.053 0.000 2.204 132 E HA -0.077 4.364 4.350 0.151 0.000 0.194 132 E C 2.138 178.757 176.600 0.032 0.000 0.989 132 E CA 0.777 57.197 56.400 0.032 0.000 0.824 132 E CB -0.220 29.490 29.700 0.017 0.000 0.756 132 E HN 0.634 nan 8.360 nan 0.000 0.477 133 A N 0.484 123.335 122.820 0.052 0.000 2.014 133 A HA -0.169 4.242 4.320 0.151 0.000 0.218 133 A C 1.926 179.556 177.584 0.077 0.000 1.163 133 A CA 0.938 53.005 52.037 0.051 0.000 0.652 133 A CB -0.427 18.604 19.000 0.051 0.000 0.808 133 A HN 0.405 nan 8.150 nan 0.000 0.449 134 Y N 0.010 120.304 120.300 -0.010 0.000 2.314 134 Y HA 0.113 4.754 4.550 0.152 0.000 0.294 134 Y C 1.666 177.559 175.900 -0.012 0.000 1.119 134 Y CA 1.359 59.452 58.100 -0.011 0.000 1.179 134 Y CB -0.060 38.391 38.460 -0.014 0.000 1.025 134 Y HN 0.170 nan 8.280 nan 0.000 0.541 135 L N -1.028 120.099 121.223 -0.161 0.000 2.253 135 L HA 0.244 4.675 4.340 0.151 0.000 0.205 135 L C 1.870 178.654 176.870 -0.143 0.000 1.078 135 L CA 0.745 55.450 54.840 -0.224 0.000 0.805 135 L CB -0.525 41.484 42.059 -0.083 0.000 0.963 135 L HN 0.354 nan 8.230 nan 0.000 0.459 136 G N 0.972 109.725 108.800 -0.078 0.000 2.153 136 G HA2 -0.257 3.793 3.960 0.151 0.000 0.252 136 G HA3 -0.257 3.793 3.960 0.151 0.000 0.252 136 G C 0.207 175.081 174.900 -0.044 0.000 0.994 136 G CA 0.288 45.354 45.100 -0.057 0.000 0.698 136 G HN 0.311 nan 8.290 nan 0.000 0.521 137 K N -0.441 119.936 120.400 -0.039 0.000 2.306 137 K HA 0.592 5.003 4.320 0.151 0.000 0.236 137 K C 0.152 176.744 176.600 -0.013 0.000 1.013 137 K CA -0.624 55.648 56.287 -0.025 0.000 0.857 137 K CB 1.185 33.668 32.500 -0.028 0.000 1.214 137 K HN 0.066 nan 8.250 nan 0.000 0.449 138 T N 1.018 115.567 114.554 -0.008 0.000 2.907 138 T HA 0.209 4.650 4.350 0.151 0.000 0.298 138 T C -0.351 174.348 174.700 -0.001 0.000 1.017 138 T CA -0.400 61.699 62.100 -0.002 0.000 1.118 138 T CB 0.758 69.626 68.868 -0.001 0.000 0.948 138 T HN 0.118 nan 8.240 nan 0.000 0.531 139 V N 2.744 122.660 119.914 0.003 0.000 2.444 139 V HA 0.515 4.726 4.120 0.151 0.000 0.294 139 V C 0.889 176.986 176.094 0.004 0.000 1.022 139 V CA -0.361 61.942 62.300 0.005 0.000 0.850 139 V CB 1.676 33.506 31.823 0.011 0.000 0.992 139 V HN 1.152 nan 8.190 nan 0.000 0.426 140 T N 1.923 116.478 114.554 0.002 0.000 3.048 140 T HA 0.169 4.609 4.350 0.151 0.000 0.254 140 T C 0.602 175.302 174.700 -0.001 0.000 0.942 140 T CA -0.036 62.065 62.100 0.001 0.000 0.931 140 T CB 0.190 69.059 68.868 0.002 0.000 1.220 140 T HN 0.458 nan 8.240 nan 0.000 0.503 141 N N 2.449 121.148 118.700 -0.002 0.000 2.488 141 N HA 0.659 5.489 4.740 0.151 0.000 0.274 141 N C -0.712 174.795 175.510 -0.006 0.000 1.111 141 N CA 0.181 53.228 53.050 -0.004 0.000 0.974 141 N CB 1.459 39.944 38.487 -0.005 0.000 1.089 141 N HN 0.655 nan 8.380 nan 0.000 0.465 142 A N 1.383 124.197 122.820 -0.009 0.000 2.549 142 A HA 0.536 4.946 4.320 0.151 0.000 0.297 142 A C -0.867 176.705 177.584 -0.020 0.000 1.061 142 A CA -0.651 51.378 52.037 -0.013 0.000 0.690 142 A CB 1.125 20.118 19.000 -0.011 0.000 1.287 142 A HN 0.322 nan 8.150 nan 0.000 0.402 143 V N 1.680 121.578 119.914 -0.027 0.000 2.465 143 V HA 0.490 4.701 4.120 0.151 0.000 0.279 143 V C -0.202 175.869 176.094 -0.038 0.000 1.045 143 V CA -0.305 61.973 62.300 -0.036 0.000 0.938 143 V CB 1.356 33.151 31.823 -0.047 0.000 0.986 143 V HN 0.653 nan 8.190 nan 0.000 0.467 144 V N 4.087 123.976 119.914 -0.041 0.000 2.495 144 V HA 0.541 4.751 4.120 0.151 0.000 0.298 144 V C 0.296 176.351 176.094 -0.067 0.000 1.031 144 V CA -0.567 61.706 62.300 -0.046 0.000 0.871 144 V CB 2.199 34.003 31.823 -0.032 0.000 0.988 144 V HN 1.005 nan 8.190 nan 0.000 0.432 145 T N 1.756 116.257 114.554 -0.089 0.000 2.928 145 T HA 0.834 5.275 4.350 0.151 0.000 0.284 145 T C -0.297 174.296 174.700 -0.179 0.000 1.008 145 T CA -0.609 61.414 62.100 -0.128 0.000 1.057 145 T CB 1.799 70.587 68.868 -0.133 0.000 1.018 145 T HN 0.908 nan 8.240 nan 0.000 0.493 146 V N -2.253 117.508 119.914 -0.255 0.000 3.102 146 V HA 0.798 5.009 4.120 0.151 0.000 0.312 146 V C -3.216 172.496 176.094 -0.636 0.000 1.135 146 V CA -3.418 58.591 62.300 -0.486 0.000 1.022 146 V CB 1.421 33.043 31.823 -0.336 0.000 1.056 146 V HN 0.683 nan 8.190 nan 0.000 0.436 147 P HA 0.301 nan 4.420 nan 0.000 0.271 147 P C 0.669 177.546 177.300 -0.705 0.000 1.218 147 P CA 0.448 62.976 63.100 -0.952 0.000 0.780 147 P CB 1.035 31.807 31.700 -1.547 0.000 0.901 148 A N 3.100 125.696 122.820 -0.373 0.000 2.076 148 A HA -0.217 4.193 4.320 0.151 0.000 0.220 148 A C 1.487 179.037 177.584 -0.056 0.000 1.160 148 A CA 1.736 53.682 52.037 -0.153 0.000 0.653 148 A CB -1.593 17.381 19.000 -0.043 0.000 0.801 148 A HN 0.757 nan 8.150 nan 0.000 0.455 149 Y N -3.853 116.463 120.300 0.026 0.000 2.482 149 Y HA 0.476 5.129 4.550 0.172 0.000 0.270 149 Y C 0.489 176.522 175.900 0.222 0.000 1.152 149 Y CA -1.751 56.404 58.100 0.090 0.000 1.292 149 Y CB -1.049 37.445 38.460 0.057 0.000 1.070 149 Y HN 0.132 nan 8.280 nan 0.000 0.528 150 F N 4.070 123.839 119.950 -0.301 0.000 2.629 150 F HA -0.075 4.539 4.527 0.146 0.000 0.377 150 F C 0.947 176.724 175.800 -0.039 0.000 1.101 150 F CA -0.412 57.497 58.000 -0.152 0.000 1.301 150 F CB 0.386 39.258 39.000 -0.213 0.000 1.062 150 F HN 0.313 nan 8.300 nan 0.000 0.583 151 N N 1.418 120.144 118.700 0.043 0.000 2.448 151 N HA 0.069 4.899 4.740 0.151 0.000 0.274 151 N C 0.331 175.837 175.510 -0.007 0.000 1.239 151 N CA -0.530 52.530 53.050 0.017 0.000 0.982 151 N CB 0.308 38.794 38.487 -0.001 0.000 1.199 151 N HN 0.403 nan 8.380 nan 0.000 0.576 152 D N -0.646 119.751 120.400 -0.005 0.000 2.123 152 D HA -0.166 4.565 4.640 0.151 0.000 0.196 152 D C 1.662 177.943 176.300 -0.033 0.000 0.992 152 D CA 2.079 56.074 54.000 -0.009 0.000 0.833 152 D CB -0.467 40.329 40.800 -0.006 0.000 0.954 152 D HN 0.694 nan 8.370 nan 0.000 0.455 153 S N 0.455 116.124 115.700 -0.052 0.000 2.402 153 S HA -0.152 4.408 4.470 0.151 0.000 0.229 153 S C 1.942 176.481 174.600 -0.102 0.000 1.021 153 S CA 0.695 58.856 58.200 -0.065 0.000 0.974 153 S CB -0.343 62.822 63.200 -0.058 0.000 0.800 153 S HN 0.292 nan 8.310 nan 0.000 0.484 154 Q N 0.861 120.554 119.800 -0.180 0.000 2.083 154 Q HA 0.091 4.521 4.340 0.151 0.000 0.198 154 Q C 2.507 178.428 176.000 -0.132 0.000 0.969 154 Q CA 0.897 56.494 55.803 -0.344 0.000 0.838 154 Q CB -0.123 28.124 28.738 -0.819 0.000 0.900 154 Q HN 0.517 nan 8.270 nan 0.000 0.436 155 R N 0.267 120.762 120.500 -0.008 0.000 2.081 155 R HA -0.205 4.225 4.340 0.151 0.000 0.235 155 R C 2.290 178.604 176.300 0.024 0.000 1.131 155 R CA 1.641 57.782 56.100 0.068 0.000 0.960 155 R CB -0.084 30.248 30.300 0.054 0.000 0.856 155 R HN 0.133 nan 8.270 nan 0.000 0.436 156 Q N 0.219 120.014 119.800 -0.007 0.000 2.083 156 Q HA -0.038 4.392 4.340 0.151 0.000 0.198 156 Q C 1.903 177.893 176.000 -0.017 0.000 0.969 156 Q CA 1.793 57.588 55.803 -0.013 0.000 0.838 156 Q CB -0.195 28.530 28.738 -0.023 0.000 0.900 156 Q HN 0.333 nan 8.270 nan 0.000 0.436 157 A N -0.503 122.300 122.820 -0.028 0.000 1.917 157 A HA -0.244 4.166 4.320 0.151 0.000 0.219 157 A C 2.266 179.852 177.584 0.003 0.000 1.182 157 A CA 2.207 54.230 52.037 -0.024 0.000 0.633 157 A CB -1.178 17.797 19.000 -0.042 0.000 0.819 157 A HN 0.531 nan 8.150 nan 0.000 0.448 158 T N -0.610 113.958 114.554 0.024 0.000 2.737 158 T HA -0.117 4.324 4.350 0.151 0.000 0.265 158 T C 1.972 176.685 174.700 0.021 0.000 1.038 158 T CA 1.496 63.622 62.100 0.043 0.000 1.144 158 T CB -0.169 68.752 68.868 0.088 0.000 0.866 158 T HN 0.569 nan 8.240 nan 0.000 0.434 159 K N 0.843 121.251 120.400 0.014 0.000 2.032 159 K HA -0.189 4.222 4.320 0.151 0.000 0.209 159 K C 1.929 178.530 176.600 0.001 0.000 1.048 159 K CA 1.742 58.031 56.287 0.004 0.000 0.927 159 K CB -0.178 32.322 32.500 -0.000 0.000 0.712 159 K HN 0.230 nan 8.250 nan 0.000 0.441 160 D N 0.431 120.830 120.400 -0.002 0.000 2.108 160 D HA -0.225 4.506 4.640 0.151 0.000 0.190 160 D C 1.841 178.145 176.300 0.007 0.000 0.995 160 D CA 1.640 55.639 54.000 -0.003 0.000 0.834 160 D CB -0.586 40.206 40.800 -0.015 0.000 0.967 160 D HN 0.343 nan 8.370 nan 0.000 0.446 161 A N 0.951 123.778 122.820 0.012 0.000 1.954 161 A HA -0.232 4.178 4.320 0.151 0.000 0.222 161 A C 2.402 179.993 177.584 0.012 0.000 1.199 161 A CA 2.927 54.975 52.037 0.018 0.000 0.657 161 A CB -1.337 17.674 19.000 0.018 0.000 0.823 161 A HN 0.371 nan 8.150 nan 0.000 0.463 162 G N -2.102 106.702 108.800 0.007 0.000 2.402 162 G HA2 -0.081 3.969 3.960 0.151 0.000 0.216 162 G HA3 -0.081 3.969 3.960 0.151 0.000 0.216 162 G C 1.559 176.462 174.900 0.005 0.000 1.162 162 G CA 1.555 46.656 45.100 0.003 0.000 0.777 162 G HN 0.451 nan 8.290 nan 0.000 0.539 163 T N 1.330 115.888 114.554 0.005 0.000 2.788 163 T HA -0.014 4.427 4.350 0.151 0.000 0.268 163 T C 2.354 177.061 174.700 0.012 0.000 1.044 163 T CA 0.715 62.819 62.100 0.006 0.000 1.139 163 T CB -0.130 68.739 68.868 0.003 0.000 0.867 163 T HN 0.230 nan 8.240 nan 0.000 0.454 164 I N 1.191 121.772 120.570 0.018 0.000 2.394 164 I HA -0.113 4.148 4.170 0.151 0.000 0.251 164 I C 2.586 178.719 176.117 0.028 0.000 1.136 164 I CA 0.844 62.161 61.300 0.029 0.000 1.425 164 I CB -0.291 37.734 38.000 0.042 0.000 1.079 164 I HN 0.169 nan 8.210 nan 0.000 0.425 165 A N 0.163 122.995 122.820 0.019 0.000 2.238 165 A HA 0.290 4.700 4.320 0.151 0.000 0.208 165 A C 1.818 179.409 177.584 0.012 0.000 1.177 165 A CA 0.821 52.867 52.037 0.014 0.000 0.804 165 A CB -0.499 18.505 19.000 0.006 0.000 0.823 165 A HN 0.563 nan 8.150 nan 0.000 0.482 166 G N -1.600 107.207 108.800 0.012 0.000 2.157 166 G HA2 -0.190 3.860 3.960 0.151 0.000 0.239 166 G HA3 -0.190 3.860 3.960 0.151 0.000 0.239 166 G C 0.042 174.946 174.900 0.006 0.000 0.982 166 G CA 0.246 45.352 45.100 0.010 0.000 0.650 166 G HN 0.415 nan 8.290 nan 0.000 0.527 167 L N 0.026 121.251 121.223 0.004 0.000 2.399 167 L HA 0.570 5.000 4.340 0.151 0.000 0.265 167 L C 0.472 177.342 176.870 0.000 0.000 1.089 167 L CA -1.117 53.724 54.840 0.001 0.000 0.802 167 L CB 1.171 43.230 42.059 -0.001 0.000 1.180 167 L HN 0.115 nan 8.230 nan 0.000 0.454 168 N N 0.694 119.393 118.700 -0.002 0.000 2.609 168 N HA 0.198 5.028 4.740 0.151 0.000 0.234 168 N C -0.984 174.522 175.510 -0.006 0.000 1.001 168 N CA -0.431 52.617 53.050 -0.003 0.000 0.926 168 N CB 0.971 39.456 38.487 -0.003 0.000 1.130 168 N HN 0.272 nan 8.380 nan 0.000 0.510 169 V N 5.997 125.907 119.914 -0.007 0.000 2.359 169 V HA -0.006 4.204 4.120 0.151 0.000 0.248 169 V C 1.937 178.023 176.094 -0.014 0.000 1.091 169 V CA 0.018 62.312 62.300 -0.011 0.000 1.103 169 V CB -0.600 31.217 31.823 -0.010 0.000 1.176 169 V HN 0.707 nan 8.190 nan 0.000 0.488 170 L N 2.856 124.070 121.223 -0.016 0.000 2.081 170 L HA -0.089 4.342 4.340 0.151 0.000 0.212 170 L C 1.399 178.256 176.870 -0.021 0.000 1.080 170 L CA 1.659 56.489 54.840 -0.018 0.000 0.754 170 L CB -0.191 41.855 42.059 -0.021 0.000 0.893 170 L HN 0.603 nan 8.230 nan 0.000 0.433 171 R N -1.275 119.209 120.500 -0.026 0.000 2.712 171 R HA 0.404 4.834 4.340 0.151 0.000 0.272 171 R C -1.732 174.547 176.300 -0.035 0.000 1.032 171 R CA -0.750 55.332 56.100 -0.030 0.000 0.874 171 R CB 1.582 31.858 30.300 -0.040 0.000 1.256 171 R HN -0.213 nan 8.270 nan 0.000 0.468 172 I N 3.990 124.539 120.570 -0.035 0.000 2.330 172 I HA 0.380 4.640 4.170 0.151 0.000 0.289 172 I C -0.150 175.928 176.117 -0.065 0.000 1.001 172 I CA -0.383 60.891 61.300 -0.042 0.000 1.193 172 I CB 1.125 39.112 38.000 -0.021 0.000 1.345 172 I HN 0.497 nan 8.210 nan 0.000 0.461 173 I N 6.194 126.710 120.570 -0.090 0.000 2.404 173 I HA 0.288 4.549 4.170 0.151 0.000 0.293 173 I C 0.405 176.432 176.117 -0.151 0.000 0.992 173 I CA -0.739 60.486 61.300 -0.127 0.000 1.149 173 I CB 1.382 39.300 38.000 -0.137 0.000 1.315 173 I HN 0.436 nan 8.210 nan 0.000 0.446 174 N N 4.952 123.551 118.700 -0.169 0.000 2.441 174 N HA 0.005 4.836 4.740 0.151 0.000 0.251 174 N C 0.827 176.229 175.510 -0.180 0.000 1.242 174 N CA 0.118 53.057 53.050 -0.184 0.000 0.898 174 N CB 0.898 39.291 38.487 -0.158 0.000 1.100 174 N HN 0.605 nan 8.380 nan 0.000 0.443 175 E N 1.837 121.924 120.200 -0.189 0.000 2.070 175 E HA -0.192 4.249 4.350 0.151 0.000 0.197 175 E C -0.785 175.766 176.600 -0.082 0.000 1.004 175 E CA 1.369 57.687 56.400 -0.138 0.000 0.805 175 E CB -0.621 28.987 29.700 -0.152 0.000 0.744 175 E HN 0.598 nan 8.360 nan 0.000 0.451 176 P HA -0.114 nan 4.420 nan 0.000 0.219 176 P C 1.188 178.474 177.300 -0.025 0.000 1.150 176 P CA 1.395 64.489 63.100 -0.011 0.000 0.814 176 P CB -0.001 31.702 31.700 0.004 0.000 0.787 177 T N 0.558 115.030 114.554 -0.137 0.000 2.674 177 T HA -0.119 4.321 4.350 0.151 0.000 0.265 177 T C 2.096 176.617 174.700 -0.299 0.000 1.039 177 T CA 1.914 63.787 62.100 -0.377 0.000 1.150 177 T CB -0.994 67.528 68.868 -0.576 0.000 0.864 177 T HN 0.074 nan 8.240 nan 0.000 0.427 178 A N 1.781 124.486 122.820 -0.191 0.000 1.884 178 A HA -0.077 4.333 4.320 0.151 0.000 0.219 178 A C 2.671 180.250 177.584 -0.008 0.000 1.197 178 A CA 2.450 54.432 52.037 -0.092 0.000 0.637 178 A CB -1.389 17.567 19.000 -0.072 0.000 0.827 178 A HN 0.547 nan 8.150 nan 0.000 0.450 179 A N -0.436 122.398 122.820 0.023 0.000 1.865 179 A HA 0.090 4.501 4.320 0.151 0.000 0.217 179 A C 2.580 180.267 177.584 0.172 0.000 1.191 179 A CA 2.665 54.758 52.037 0.092 0.000 0.623 179 A CB -1.244 17.832 19.000 0.127 0.000 0.826 179 A HN 1.275 nan 8.150 nan 0.000 0.444 180 A N -0.083 122.849 122.820 0.187 0.000 1.883 180 A HA -0.147 4.263 4.320 0.151 0.000 0.217 180 A C 2.136 179.887 177.584 0.279 0.000 1.186 180 A CA 1.668 53.870 52.037 0.276 0.000 0.624 180 A CB -0.708 18.520 19.000 0.379 0.000 0.822 180 A HN 0.522 nan 8.150 nan 0.000 0.444 181 I N -0.239 120.460 120.570 0.214 0.000 2.264 181 I HA -0.318 3.943 4.170 0.151 0.000 0.248 181 I C 2.937 179.132 176.117 0.130 0.000 1.111 181 I CA 0.981 62.390 61.300 0.181 0.000 1.382 181 I CB -0.377 37.662 38.000 0.066 0.000 1.060 181 I HN 0.392 nan 8.210 nan 0.000 0.418 182 A N 0.129 123.000 122.820 0.085 0.000 1.940 182 A HA -0.226 4.184 4.320 0.151 0.000 0.219 182 A C 1.759 179.246 177.584 -0.161 0.000 1.176 182 A CA 1.497 53.531 52.037 -0.005 0.000 0.631 182 A CB -0.915 17.934 19.000 -0.251 0.000 0.814 182 A HN 0.519 nan 8.150 nan 0.000 0.446 183 Y N 0.044 120.362 120.300 0.031 0.000 2.596 183 Y HA 0.342 4.982 4.550 0.149 0.000 0.316 183 Y C 1.672 177.598 175.900 0.043 0.000 1.156 183 Y CA 0.046 58.154 58.100 0.014 0.000 1.300 183 Y CB -0.381 38.079 38.460 0.000 0.000 1.130 183 Y HN 0.417 nan 8.280 nan 0.000 0.518 184 G N 0.890 109.785 108.800 0.158 0.000 2.449 184 G HA2 -0.326 3.724 3.960 0.151 0.000 0.304 184 G HA3 -0.326 3.724 3.960 0.151 0.000 0.304 184 G C 1.019 175.985 174.900 0.110 0.000 0.962 184 G CA 0.775 45.949 45.100 0.124 0.000 0.943 184 G HN 0.588 nan 8.290 nan 0.000 0.514 185 L N 0.028 121.334 121.223 0.138 0.000 2.201 185 L HA -0.032 4.399 4.340 0.151 0.000 0.212 185 L C 2.530 179.390 176.870 -0.016 0.000 1.105 185 L CA 1.556 56.438 54.840 0.069 0.000 0.775 185 L CB -0.357 41.756 42.059 0.090 0.000 0.913 185 L HN 0.506 nan 8.230 nan 0.000 0.440 186 D N -0.146 120.266 120.400 0.020 0.000 2.363 186 D HA -0.147 4.584 4.640 0.151 0.000 0.226 186 D C 1.485 177.762 176.300 -0.039 0.000 1.020 186 D CA 0.645 54.601 54.000 -0.072 0.000 0.892 186 D CB -0.019 40.831 40.800 0.083 0.000 0.900 186 D HN 0.285 nan 8.370 nan 0.000 0.531 187 K N -0.017 120.380 120.400 -0.005 0.000 2.361 187 K HA 0.099 4.510 4.320 0.151 0.000 0.194 187 K C 0.585 177.178 176.600 -0.012 0.000 1.032 187 K CA -0.107 56.180 56.287 0.000 0.000 1.048 187 K CB 0.693 33.208 32.500 0.024 0.000 0.842 187 K HN 0.057 nan 8.250 nan 0.000 0.526 188 K N 1.112 121.496 120.400 -0.027 0.000 2.230 188 K HA 0.145 4.556 4.320 0.151 0.000 0.253 188 K C -0.301 176.276 176.600 -0.039 0.000 1.008 188 K CA -0.206 56.064 56.287 -0.028 0.000 0.910 188 K CB 1.288 33.769 32.500 -0.032 0.000 0.994 188 K HN -0.199 nan 8.250 nan 0.000 0.495 189 V N 1.107 121.005 119.914 -0.028 0.000 2.630 189 V HA 0.515 4.726 4.120 0.151 0.000 0.305 189 V C 0.711 176.786 176.094 -0.031 0.000 1.046 189 V CA 1.175 63.459 62.300 -0.027 0.000 0.934 189 V CB 0.776 32.591 31.823 -0.013 0.000 1.003 189 V HN 1.057 nan 8.190 nan 0.000 0.451 190 G N 4.866 113.647 108.800 -0.033 0.000 3.031 190 G HA2 -0.123 3.927 3.960 0.151 0.000 0.289 190 G HA3 -0.123 3.927 3.960 0.151 0.000 0.289 190 G C 0.595 175.471 174.900 -0.041 0.000 1.393 190 G CA 0.212 45.294 45.100 -0.029 0.000 1.010 190 G HN 2.033 nan 8.290 nan 0.000 0.579 191 A N 0.878 123.676 122.820 -0.037 0.000 2.351 191 A HA 0.594 5.005 4.320 0.151 0.000 0.257 191 A C 0.539 178.067 177.584 -0.094 0.000 1.087 191 A CA 0.842 52.853 52.037 -0.042 0.000 0.798 191 A CB 0.424 19.418 19.000 -0.010 0.000 1.033 191 A HN 0.810 nan 8.150 nan 0.000 0.488 192 E N 0.472 120.608 120.200 -0.106 0.000 2.415 192 E HA 0.144 4.585 4.350 0.151 0.000 0.263 192 E C -0.396 176.004 176.600 -0.334 0.000 0.995 192 E CA 0.291 56.592 56.400 -0.165 0.000 0.915 192 E CB 0.327 29.961 29.700 -0.111 0.000 0.951 192 E HN 0.499 nan 8.360 nan 0.000 0.449 193 R N 3.346 123.610 120.500 -0.395 0.000 2.480 193 R HA 0.283 4.713 4.340 0.151 0.000 0.306 193 R C -0.943 175.121 176.300 -0.395 0.000 0.958 193 R CA -0.712 54.987 56.100 -0.669 0.000 0.861 193 R CB 1.311 31.355 30.300 -0.427 0.000 1.171 193 R HN 0.500 nan 8.270 nan 0.000 0.445 194 N N 0.771 119.281 118.700 -0.318 0.000 2.498 194 N HA 0.391 5.221 4.740 0.151 0.000 0.287 194 N C -1.196 174.325 175.510 0.018 0.000 1.097 194 N CA -0.494 52.541 53.050 -0.025 0.000 0.973 194 N CB 1.770 40.317 38.487 0.100 0.000 1.153 194 N HN 0.096 nan 8.380 nan 0.000 0.472 195 V N 2.165 122.088 119.914 0.015 0.000 2.569 195 V HA 0.305 4.516 4.120 0.151 0.000 0.301 195 V C -0.713 175.394 176.094 0.022 0.000 1.044 195 V CA -0.735 61.570 62.300 0.008 0.000 0.874 195 V CB 1.598 33.438 31.823 0.029 0.000 1.002 195 V HN 0.529 nan 8.190 nan 0.000 0.424 196 L N 5.998 127.208 121.223 -0.021 0.000 2.264 196 L HA 0.668 5.099 4.340 0.151 0.000 0.289 196 L C -0.916 175.983 176.870 0.049 0.000 1.044 196 L CA -0.232 54.622 54.840 0.023 0.000 0.807 196 L CB 1.097 43.172 42.059 0.026 0.000 1.192 196 L HN 0.552 nan 8.230 nan 0.000 0.425 197 I N 5.581 126.204 120.570 0.088 0.000 2.339 197 I HA 0.257 4.517 4.170 0.151 0.000 0.290 197 I C -0.734 175.487 176.117 0.173 0.000 0.994 197 I CA 0.078 61.450 61.300 0.119 0.000 1.191 197 I CB 1.292 39.347 38.000 0.092 0.000 1.343 197 I HN 0.402 nan 8.210 nan 0.000 0.458 198 F N 6.291 126.281 119.950 0.067 0.000 2.332 198 F HA 0.414 5.051 4.527 0.183 0.000 0.368 198 F C -0.267 175.641 175.800 0.179 0.000 1.110 198 F CA -0.419 57.666 58.000 0.140 0.000 1.087 198 F CB 0.527 39.628 39.000 0.167 0.000 1.235 198 F HN 0.385 nan 8.300 nan 0.000 0.470 199 D N 7.082 127.485 120.400 0.005 0.000 2.461 199 D HA 0.220 4.951 4.640 0.151 0.000 0.240 199 D C -1.713 174.652 176.300 0.110 0.000 1.094 199 D CA -0.328 53.719 54.000 0.077 0.000 0.868 199 D CB 1.253 42.073 40.800 0.033 0.000 1.062 199 D HN 0.503 nan 8.370 nan 0.000 0.530 200 L N 4.298 125.618 121.223 0.161 0.000 2.318 200 L HA 0.696 5.127 4.340 0.151 0.000 0.277 200 L C 0.279 177.260 176.870 0.185 0.000 1.008 200 L CA -0.236 54.708 54.840 0.173 0.000 0.846 200 L CB 1.375 43.496 42.059 0.103 0.000 1.220 200 L HN 0.365 nan 8.230 nan 0.000 0.423 201 G N 2.317 111.221 108.800 0.174 0.000 2.782 201 G HA2 0.411 4.462 3.960 0.151 0.000 0.201 201 G HA3 0.411 4.462 3.960 0.151 0.000 0.201 201 G C 0.702 175.690 174.900 0.146 0.000 1.374 201 G CA -0.120 45.088 45.100 0.180 0.000 1.039 201 G HN 0.705 nan 8.290 nan 0.000 0.576 202 G N -1.189 107.701 108.800 0.151 0.000 2.443 202 G HA2 0.271 4.321 3.960 0.151 0.000 0.219 202 G HA3 0.271 4.321 3.960 0.151 0.000 0.219 202 G C 1.144 176.087 174.900 0.072 0.000 1.131 202 G CA 1.662 46.825 45.100 0.106 0.000 0.775 202 G HN 1.104 nan 8.290 nan 0.000 0.547 203 G N -1.124 107.743 108.800 0.111 0.000 2.512 203 G HA2 0.317 4.368 3.960 0.151 0.000 0.193 203 G HA3 0.317 4.368 3.960 0.151 0.000 0.193 203 G C 0.599 175.581 174.900 0.136 0.000 1.278 203 G CA 0.903 46.076 45.100 0.123 0.000 0.722 203 G HN 0.630 nan 8.290 nan 0.000 0.925 204 T N -1.973 112.662 114.554 0.135 0.000 2.949 204 T HA 0.713 5.154 4.350 0.151 0.000 0.287 204 T C -1.436 173.369 174.700 0.175 0.000 1.034 204 T CA -0.955 61.218 62.100 0.121 0.000 1.018 204 T CB 2.682 71.608 68.868 0.097 0.000 1.135 204 T HN 0.187 nan 8.240 nan 0.000 0.532 205 F N 1.237 121.152 119.950 -0.058 0.000 2.671 205 F HA 0.492 4.999 4.527 -0.032 0.000 0.332 205 F C -1.857 173.868 175.800 -0.125 0.000 1.189 205 F CA -1.665 56.262 58.000 -0.122 0.000 0.988 205 F CB 1.256 40.176 39.000 -0.133 0.000 1.258 205 F HN 0.535 nan 8.300 nan 0.000 0.471 206 D N 5.439 125.632 120.400 -0.344 0.000 2.344 206 D HA 0.477 5.208 4.640 0.151 0.000 0.239 206 D C -0.771 175.217 176.300 -0.520 0.000 1.064 206 D CA -0.066 53.712 54.000 -0.370 0.000 0.829 206 D CB 2.781 43.534 40.800 -0.078 0.000 1.129 206 D HN 0.213 nan 8.370 nan 0.000 0.506 207 V N 1.707 121.302 119.914 -0.532 0.000 2.483 207 V HA 0.558 4.768 4.120 0.151 0.000 0.295 207 V C 0.089 176.118 176.094 -0.109 0.000 1.035 207 V CA -0.420 61.700 62.300 -0.300 0.000 0.896 207 V CB 1.845 33.486 31.823 -0.303 0.000 0.986 207 V HN 0.490 nan 8.190 nan 0.000 0.447 208 S N 4.733 120.420 115.700 -0.022 0.000 2.538 208 S HA 0.722 5.282 4.470 0.151 0.000 0.288 208 S C -0.725 173.905 174.600 0.049 0.000 1.108 208 S CA -0.469 57.743 58.200 0.019 0.000 0.971 208 S CB 1.704 64.920 63.200 0.026 0.000 1.041 208 S HN 0.516 nan 8.310 nan 0.000 0.483 209 I N 2.956 123.560 120.570 0.056 0.000 2.441 209 I HA 0.532 4.793 4.170 0.151 0.000 0.295 209 I C -0.943 175.216 176.117 0.069 0.000 0.994 209 I CA -0.658 60.683 61.300 0.069 0.000 1.144 209 I CB 1.358 39.406 38.000 0.081 0.000 1.314 209 I HN 0.335 nan 8.210 nan 0.000 0.445 210 L N 4.454 125.723 121.223 0.076 0.000 2.371 210 L HA 0.608 5.038 4.340 0.151 0.000 0.262 210 L C -0.552 176.350 176.870 0.053 0.000 1.006 210 L CA -0.678 54.219 54.840 0.096 0.000 0.818 210 L CB 2.455 44.617 42.059 0.171 0.000 1.354 210 L HN 0.475 nan 8.230 nan 0.000 0.415 211 T N 2.632 117.205 114.554 0.033 0.000 2.859 211 T HA 0.699 5.140 4.350 0.151 0.000 0.281 211 T C -0.335 174.290 174.700 -0.126 0.000 1.005 211 T CA -0.343 61.731 62.100 -0.044 0.000 1.025 211 T CB 1.425 70.269 68.868 -0.041 0.000 0.977 211 T HN 0.306 nan 8.240 nan 0.000 0.458 212 I N 1.884 122.315 120.570 -0.231 0.000 2.499 212 I HA 0.572 4.832 4.170 0.151 0.000 0.288 212 I C -0.340 175.616 176.117 -0.269 0.000 1.048 212 I CA -0.802 60.267 61.300 -0.385 0.000 1.062 212 I CB 2.111 39.750 38.000 -0.601 0.000 1.238 212 I HN 0.592 nan 8.210 nan 0.000 0.426 213 E N 5.643 125.708 120.200 -0.224 0.000 2.275 213 E HA 0.210 4.651 4.350 0.151 0.000 0.270 213 E C -0.911 175.605 176.600 -0.141 0.000 0.882 213 E CA -0.447 55.859 56.400 -0.157 0.000 0.758 213 E CB 1.384 31.018 29.700 -0.110 0.000 1.195 213 E HN 0.654 nan 8.360 nan 0.000 0.419 214 D N 3.348 123.679 120.400 -0.114 0.000 2.737 214 D HA -0.212 4.518 4.640 0.151 0.000 0.233 214 D C 0.589 176.836 176.300 -0.088 0.000 1.155 214 D CA 1.722 55.672 54.000 -0.083 0.000 0.667 214 D CB -1.136 39.630 40.800 -0.055 0.000 1.060 214 D HN 0.992 nan 8.370 nan 0.000 0.427 215 G N -0.449 108.264 108.800 -0.144 0.000 2.160 215 G HA2 -0.312 3.739 3.960 0.151 0.000 0.251 215 G HA3 -0.312 3.739 3.960 0.151 0.000 0.251 215 G C 0.303 175.133 174.900 -0.118 0.000 1.008 215 G CA 0.383 45.400 45.100 -0.138 0.000 0.724 215 G HN 0.555 nan 8.290 nan 0.000 0.514 216 I N -0.035 120.429 120.570 -0.178 0.000 2.418 216 I HA 0.541 4.802 4.170 0.151 0.000 0.287 216 I C -0.255 175.794 176.117 -0.113 0.000 1.008 216 I CA -1.006 60.261 61.300 -0.055 0.000 1.104 216 I CB 1.164 39.153 38.000 -0.019 0.000 1.264 216 I HN -0.059 nan 8.210 nan 0.000 0.438 217 F N 4.315 124.257 119.950 -0.013 0.000 2.422 217 F HA 0.487 5.104 4.527 0.150 0.000 0.333 217 F C 0.399 176.193 175.800 -0.009 0.000 1.095 217 F CA -0.423 57.569 58.000 -0.012 0.000 1.038 217 F CB 1.444 40.438 39.000 -0.010 0.000 1.156 217 F HN 0.410 nan 8.300 nan 0.000 0.483 218 E N 1.762 122.070 120.200 0.180 0.000 2.275 218 E HA 0.440 4.880 4.350 0.151 0.000 0.270 218 E C -1.636 175.027 176.600 0.106 0.000 0.882 218 E CA -0.762 55.705 56.400 0.113 0.000 0.758 218 E CB 2.046 31.782 29.700 0.059 0.000 1.195 218 E HN 0.380 nan 8.360 nan 0.000 0.419 219 V N 6.130 126.093 119.914 0.082 0.000 2.446 219 V HA 0.010 4.220 4.120 0.151 0.000 0.276 219 V C 1.264 177.392 176.094 0.056 0.000 1.030 219 V CA 0.136 62.476 62.300 0.067 0.000 1.033 219 V CB 0.693 32.545 31.823 0.048 0.000 0.993 219 V HN 0.691 nan 8.190 nan 0.000 0.477 220 K N 2.901 123.335 120.400 0.057 0.000 2.067 220 K HA 0.097 4.507 4.320 0.151 0.000 0.203 220 K C 0.811 177.440 176.600 0.048 0.000 1.048 220 K CA 1.143 57.461 56.287 0.050 0.000 0.954 220 K CB 0.266 32.797 32.500 0.052 0.000 0.737 220 K HN 0.835 nan 8.250 nan 0.000 0.444 221 S N -1.214 114.516 115.700 0.050 0.000 2.615 221 S HA 0.403 4.964 4.470 0.151 0.000 0.269 221 S C -0.889 173.734 174.600 0.039 0.000 1.161 221 S CA -0.853 57.373 58.200 0.044 0.000 0.817 221 S CB 2.500 65.726 63.200 0.043 0.000 1.131 221 S HN -0.067 nan 8.310 nan 0.000 0.467 222 T N 0.548 115.119 114.554 0.028 0.000 2.991 222 T HA 0.819 5.260 4.350 0.151 0.000 0.303 222 T C -0.616 174.064 174.700 -0.033 0.000 1.015 222 T CA 0.138 62.249 62.100 0.019 0.000 1.007 222 T CB 1.101 70.016 68.868 0.078 0.000 1.034 222 T HN 1.341 nan 8.240 nan 0.000 0.446 223 A N 2.308 125.074 122.820 -0.091 0.000 2.524 223 A HA 1.108 5.519 4.320 0.151 0.000 0.289 223 A C 0.085 177.509 177.584 -0.266 0.000 1.248 223 A CA -0.145 51.804 52.037 -0.146 0.000 0.712 223 A CB 1.439 20.372 19.000 -0.111 0.000 1.312 223 A HN 1.510 nan 8.150 nan 0.000 0.441 224 G N -0.987 107.639 108.800 -0.290 0.000 2.356 224 G HA2 0.455 4.506 3.960 0.151 0.000 0.288 224 G HA3 0.455 4.506 3.960 0.151 0.000 0.288 224 G C -2.434 172.361 174.900 -0.175 0.000 1.302 224 G CA 0.165 45.021 45.100 -0.407 0.000 0.887 224 G HN 1.075 nan 8.290 nan 0.000 0.521 225 D N -0.620 119.736 120.400 -0.074 0.000 2.736 225 D HA 0.484 5.215 4.640 0.151 0.000 0.243 225 D C 1.455 177.741 176.300 -0.023 0.000 1.304 225 D CA 0.365 54.381 54.000 0.027 0.000 0.934 225 D CB 1.713 42.627 40.800 0.191 0.000 1.382 225 D HN 0.641 nan 8.370 nan 0.000 0.571 226 T N 0.455 114.931 114.554 -0.131 0.000 3.023 226 T HA -0.007 4.434 4.350 0.151 0.000 0.266 226 T C 0.621 175.098 174.700 -0.370 0.000 1.093 226 T CA 0.942 62.878 62.100 -0.272 0.000 1.129 226 T CB -0.247 68.403 68.868 -0.362 0.000 0.899 226 T HN 0.504 nan 8.240 nan 0.000 0.491 227 H N -0.068 119.002 119.070 -0.001 0.000 2.439 227 H HA 0.584 5.231 4.556 0.151 0.000 0.230 227 H C -1.359 173.958 175.328 -0.019 0.000 1.420 227 H CA -0.807 55.231 56.048 -0.017 0.000 1.305 227 H CB 0.592 30.321 29.762 -0.056 0.000 1.667 227 H HN 0.144 nan 8.280 nan 0.000 0.515 228 L N 1.335 122.614 121.223 0.093 0.000 2.406 228 L HA 0.737 5.167 4.340 0.151 0.000 0.270 228 L C -0.372 176.466 176.870 -0.054 0.000 0.982 228 L CA -0.088 54.759 54.840 0.010 0.000 0.843 228 L CB 1.082 43.168 42.059 0.046 0.000 1.225 228 L HN 0.406 nan 8.230 nan 0.000 0.412 229 G N 1.788 110.454 108.800 -0.224 0.000 2.782 229 G HA2 0.422 4.472 3.960 0.151 0.000 0.304 229 G HA3 0.422 4.472 3.960 0.151 0.000 0.304 229 G C 0.397 174.866 174.900 -0.719 0.000 1.315 229 G CA -0.175 44.757 45.100 -0.280 0.000 0.791 229 G HN 0.687 nan 8.290 nan 0.000 0.519 230 G N -0.745 107.840 108.800 -0.358 0.000 2.516 230 G HA2 -0.097 3.953 3.960 0.151 0.000 0.221 230 G HA3 -0.097 3.953 3.960 0.151 0.000 0.221 230 G C 1.188 175.975 174.900 -0.188 0.000 1.107 230 G CA 1.505 46.484 45.100 -0.201 0.000 0.747 230 G HN 0.584 nan 8.290 nan 0.000 0.567 231 E N 0.173 120.258 120.200 -0.193 0.000 2.152 231 E HA -0.038 4.403 4.350 0.151 0.000 0.192 231 E C 1.862 178.394 176.600 -0.114 0.000 0.983 231 E CA 0.804 57.154 56.400 -0.084 0.000 0.818 231 E CB 0.129 29.808 29.700 -0.036 0.000 0.758 231 E HN 0.361 nan 8.360 nan 0.000 0.467 232 D N -0.220 120.010 120.400 -0.283 0.000 2.183 232 D HA -0.114 4.616 4.640 0.151 0.000 0.203 232 D C 1.352 177.625 176.300 -0.045 0.000 0.969 232 D CA 0.747 54.627 54.000 -0.201 0.000 0.842 232 D CB 0.001 40.643 40.800 -0.263 0.000 0.957 232 D HN 0.238 nan 8.370 nan 0.000 0.484 233 F N 1.691 121.712 119.950 0.118 0.000 2.325 233 F HA -0.014 4.597 4.527 0.139 0.000 0.299 233 F C 2.034 177.963 175.800 0.215 0.000 1.090 233 F CA 0.296 58.393 58.000 0.162 0.000 1.392 233 F CB -0.643 38.550 39.000 0.323 0.000 1.053 233 F HN -0.178 nan 8.300 nan 0.000 0.521 234 D N -0.154 120.421 120.400 0.293 0.000 2.123 234 D HA -0.121 4.610 4.640 0.151 0.000 0.200 234 D C 1.999 178.406 176.300 0.178 0.000 0.976 234 D CA 0.798 54.937 54.000 0.231 0.000 0.831 234 D CB -0.460 40.430 40.800 0.151 0.000 0.974 234 D HN 0.164 nan 8.370 nan 0.000 0.469 235 N N 0.827 119.599 118.700 0.119 0.000 2.120 235 N HA -0.098 4.732 4.740 0.151 0.000 0.188 235 N C 1.746 177.311 175.510 0.091 0.000 1.024 235 N CA 0.609 53.711 53.050 0.087 0.000 0.852 235 N CB 0.081 38.593 38.487 0.042 0.000 1.003 235 N HN 0.087 nan 8.380 nan 0.000 0.424 236 R N 0.704 121.263 120.500 0.098 0.000 2.127 236 R HA -0.020 4.410 4.340 0.151 0.000 0.238 236 R C 2.084 178.426 176.300 0.069 0.000 1.134 236 R CA 0.832 56.968 56.100 0.061 0.000 0.975 236 R CB -0.528 29.786 30.300 0.024 0.000 0.865 236 R HN 0.409 nan 8.270 nan 0.000 0.447 237 M N -0.428 119.252 119.600 0.133 0.000 2.193 237 M HA -0.079 4.492 4.480 0.151 0.000 0.265 237 M C 2.268 178.672 176.300 0.173 0.000 1.071 237 M CA 0.921 56.282 55.300 0.102 0.000 1.140 237 M CB -0.148 32.587 32.600 0.224 0.000 1.369 237 M HN -0.177 nan 8.290 nan 0.000 0.423 238 V N 1.338 121.381 119.914 0.216 0.000 2.287 238 V HA -0.330 3.880 4.120 0.151 0.000 0.248 238 V C 1.725 177.910 176.094 0.152 0.000 1.053 238 V CA 2.264 64.692 62.300 0.213 0.000 1.027 238 V CB -1.107 30.797 31.823 0.135 0.000 0.646 238 V HN 0.544 nan 8.190 nan 0.000 0.447 239 N N -0.727 118.034 118.700 0.101 0.000 2.120 239 N HA -0.250 4.580 4.740 0.151 0.000 0.188 239 N C 1.910 177.465 175.510 0.076 0.000 1.024 239 N CA 1.445 54.536 53.050 0.068 0.000 0.852 239 N CB -0.297 38.218 38.487 0.047 0.000 1.003 239 N HN 0.670 nan 8.380 nan 0.000 0.424 240 H N 0.398 119.439 119.070 -0.047 0.000 2.290 240 H HA -0.120 4.527 4.556 0.151 0.000 0.298 240 H C 1.504 176.828 175.328 -0.006 0.000 1.087 240 H CA 1.835 57.812 56.048 -0.119 0.000 1.291 240 H CB -0.248 29.318 29.762 -0.327 0.000 1.369 240 H HN 0.136 nan 8.280 nan 0.000 0.492 241 F N 0.009 119.999 119.950 0.066 0.000 2.293 241 F HA 0.026 4.645 4.527 0.152 0.000 0.297 241 F C 2.452 178.234 175.800 -0.030 0.000 1.089 241 F CA 0.567 58.615 58.000 0.080 0.000 1.377 241 F CB -0.425 38.767 39.000 0.320 0.000 1.051 241 F HN 0.213 nan 8.300 nan 0.000 0.511 242 I N -0.020 120.620 120.570 0.117 0.000 2.127 242 I HA -0.342 3.918 4.170 0.151 0.000 0.241 242 I C 2.645 178.782 176.117 0.032 0.000 1.075 242 I CA 1.448 62.747 61.300 -0.002 0.000 1.334 242 I CB -1.002 36.981 38.000 -0.029 0.000 1.040 242 I HN 0.084 nan 8.210 nan 0.000 0.405 243 A N 0.179 123.013 122.820 0.023 0.000 1.978 243 A HA -0.274 4.136 4.320 0.151 0.000 0.220 243 A C 2.327 179.925 177.584 0.025 0.000 1.170 243 A CA 2.074 54.119 52.037 0.014 0.000 0.636 243 A CB -0.625 18.374 19.000 -0.002 0.000 0.810 243 A HN 0.573 nan 8.150 nan 0.000 0.448 244 E N -1.670 118.557 120.200 0.045 0.000 2.076 244 E HA -0.116 4.324 4.350 0.151 0.000 0.190 244 E C 1.737 178.433 176.600 0.161 0.000 0.979 244 E CA 0.616 57.079 56.400 0.104 0.000 0.807 244 E CB -0.224 29.605 29.700 0.214 0.000 0.761 244 E HN 0.557 nan 8.360 nan 0.000 0.454 245 F N 1.907 121.850 119.950 -0.011 0.000 2.091 245 F HA -0.197 4.420 4.527 0.151 0.000 0.299 245 F C 2.180 178.008 175.800 0.047 0.000 1.103 245 F CA 1.767 59.759 58.000 -0.014 0.000 1.228 245 F CB 0.060 38.874 39.000 -0.310 0.000 0.984 245 F HN -0.097 nan 8.300 nan 0.000 0.477 246 K N -0.441 120.053 120.400 0.156 0.000 2.097 246 K HA -0.182 4.229 4.320 0.151 0.000 0.206 246 K C 2.194 178.791 176.600 -0.005 0.000 1.049 246 K CA 1.397 57.731 56.287 0.079 0.000 0.933 246 K CB -0.171 32.362 32.500 0.055 0.000 0.717 246 K HN 0.199 nan 8.250 nan 0.000 0.442 247 R N 0.291 120.774 120.500 -0.029 0.000 2.189 247 R HA -0.054 4.377 4.340 0.151 0.000 0.218 247 R C 1.628 177.837 176.300 -0.152 0.000 1.074 247 R CA 1.215 57.276 56.100 -0.065 0.000 0.991 247 R CB 0.191 30.467 30.300 -0.040 0.000 0.883 247 R HN 0.032 nan 8.270 nan 0.000 0.457 248 K N -1.725 118.496 120.400 -0.299 0.000 2.350 248 K HA 0.100 4.510 4.320 0.151 0.000 0.196 248 K C 0.973 177.120 176.600 -0.755 0.000 1.084 248 K CA 0.495 56.443 56.287 -0.564 0.000 0.967 248 K CB 0.605 32.633 32.500 -0.787 0.000 0.950 248 K HN 0.236 nan 8.250 nan 0.000 0.512 249 H N -0.098 118.811 119.070 -0.269 0.000 3.170 249 H HA 0.243 4.889 4.556 0.150 0.000 0.264 249 H C -0.328 174.934 175.328 -0.110 0.000 1.113 249 H CA -0.041 55.848 56.048 -0.265 0.000 1.194 249 H CB 0.834 30.257 29.762 -0.564 0.000 1.553 249 H HN -0.056 nan 8.280 nan 0.000 0.538 250 K N 1.634 122.031 120.400 -0.005 0.000 3.148 250 K HA -0.142 4.269 4.320 0.151 0.000 0.267 250 K C -0.519 176.149 176.600 0.115 0.000 0.996 250 K CA 0.554 56.866 56.287 0.042 0.000 0.737 250 K CB -0.832 31.680 32.500 0.020 0.000 1.308 250 K HN 0.229 nan 8.250 nan 0.000 0.470 251 K N 1.143 121.662 120.400 0.198 0.000 2.397 251 K HA 0.232 4.643 4.320 0.151 0.000 0.253 251 K C -0.624 176.107 176.600 0.218 0.000 0.932 251 K CA -0.705 55.768 56.287 0.311 0.000 0.795 251 K CB 1.714 34.573 32.500 0.598 0.000 1.159 251 K HN 0.014 nan 8.250 nan 0.000 0.424 252 D N 3.617 124.059 120.400 0.070 0.000 2.396 252 D HA 0.133 4.863 4.640 0.151 0.000 0.225 252 D C 1.182 177.182 176.300 -0.499 0.000 1.121 252 D CA -0.417 53.515 54.000 -0.112 0.000 0.853 252 D CB 0.624 41.391 40.800 -0.054 0.000 1.043 252 D HN 0.570 nan 8.370 nan 0.000 0.500 253 I N 1.216 121.386 120.570 -0.667 0.000 3.251 253 I HA -0.057 4.204 4.170 0.151 0.000 0.277 253 I C 1.514 177.272 176.117 -0.599 0.000 1.268 253 I CA 0.269 60.907 61.300 -1.103 0.000 1.449 253 I CB -0.098 37.288 38.000 -1.024 0.000 1.083 253 I HN 0.160 nan 8.210 nan 0.000 0.464 254 S N 0.266 115.758 115.700 -0.346 0.000 2.555 254 S HA 0.053 4.614 4.470 0.151 0.000 0.230 254 S C 1.418 175.943 174.600 -0.125 0.000 0.978 254 S CA 0.365 58.450 58.200 -0.191 0.000 0.934 254 S CB -0.319 62.808 63.200 -0.121 0.000 0.766 254 S HN 0.506 nan 8.310 nan 0.000 0.533 255 E N 1.518 121.645 120.200 -0.122 0.000 2.476 255 E HA 0.210 4.651 4.350 0.151 0.000 0.196 255 E C -0.284 176.305 176.600 -0.017 0.000 1.029 255 E CA -0.087 56.285 56.400 -0.046 0.000 0.896 255 E CB -0.089 29.603 29.700 -0.014 0.000 1.012 255 E HN 0.449 nan 8.360 nan 0.000 0.475 256 N N 1.781 120.448 118.700 -0.055 0.000 2.500 256 N HA 0.060 4.890 4.740 0.151 0.000 0.236 256 N C 0.773 176.272 175.510 -0.018 0.000 1.022 256 N CA 0.019 53.079 53.050 0.017 0.000 0.935 256 N CB 0.728 39.300 38.487 0.142 0.000 1.147 256 N HN -0.086 nan 8.380 nan 0.000 0.512 257 K N 2.317 122.718 120.400 0.000 0.000 2.074 257 K HA -0.121 4.290 4.320 0.151 0.000 0.209 257 K C 1.468 178.066 176.600 -0.004 0.000 1.048 257 K CA 1.364 57.650 56.287 -0.002 0.000 0.926 257 K CB 0.245 32.751 32.500 0.010 0.000 0.713 257 K HN 0.472 nan 8.250 nan 0.000 0.444 258 R N -0.007 120.496 120.500 0.004 0.000 2.119 258 R HA 0.006 4.436 4.340 0.151 0.000 0.222 258 R C 2.331 178.627 176.300 -0.008 0.000 1.088 258 R CA 0.878 56.980 56.100 0.004 0.000 0.984 258 R CB -0.135 30.171 30.300 0.010 0.000 0.884 258 R HN 0.170 nan 8.270 nan 0.000 0.447 259 A N 0.738 123.546 122.820 -0.019 0.000 1.872 259 A HA -0.074 4.337 4.320 0.151 0.000 0.214 259 A C 2.304 179.832 177.584 -0.093 0.000 1.187 259 A CA 1.055 53.053 52.037 -0.065 0.000 0.614 259 A CB -0.474 18.466 19.000 -0.099 0.000 0.826 259 A HN 0.073 nan 8.150 nan 0.000 0.442 260 V N 0.387 120.247 119.914 -0.091 0.000 2.295 260 V HA -0.272 3.939 4.120 0.151 0.000 0.246 260 V C 2.671 178.753 176.094 -0.020 0.000 1.049 260 V CA 2.335 64.594 62.300 -0.067 0.000 1.024 260 V CB -0.859 30.929 31.823 -0.059 0.000 0.648 260 V HN 0.665 nan 8.190 nan 0.000 0.447 261 R N 0.052 120.546 120.500 -0.011 0.000 2.080 261 R HA -0.195 4.236 4.340 0.151 0.000 0.236 261 R C 2.569 178.876 176.300 0.011 0.000 1.137 261 R CA 1.846 57.950 56.100 0.006 0.000 0.943 261 R CB -0.249 30.055 30.300 0.007 0.000 0.846 261 R HN 0.427 nan 8.270 nan 0.000 0.431 262 R N 0.298 120.801 120.500 0.005 0.000 2.115 262 R HA -0.220 4.210 4.340 0.151 0.000 0.239 262 R C 2.411 178.728 176.300 0.028 0.000 1.133 262 R CA 1.961 58.069 56.100 0.013 0.000 0.935 262 R CB -0.817 29.488 30.300 0.008 0.000 0.853 262 R HN 0.195 nan 8.270 nan 0.000 0.433 263 L N 1.317 122.553 121.223 0.021 0.000 1.978 263 L HA -0.279 4.151 4.340 0.151 0.000 0.218 263 L C 2.446 179.372 176.870 0.094 0.000 1.075 263 L CA 1.973 56.848 54.840 0.059 0.000 0.767 263 L CB -0.633 41.443 42.059 0.029 0.000 0.890 263 L HN 0.119 nan 8.230 nan 0.000 0.434 264 R N -1.582 118.964 120.500 0.078 0.000 2.117 264 R HA -0.180 4.250 4.340 0.151 0.000 0.243 264 R C 2.001 178.349 176.300 0.079 0.000 1.143 264 R CA 2.045 58.200 56.100 0.091 0.000 0.968 264 R CB -0.366 29.972 30.300 0.064 0.000 0.863 264 R HN 0.498 nan 8.270 nan 0.000 0.444 265 T N 0.176 114.762 114.554 0.053 0.000 2.777 265 T HA -0.050 4.391 4.350 0.151 0.000 0.266 265 T C 1.747 176.473 174.700 0.044 0.000 1.040 265 T CA 1.237 63.361 62.100 0.040 0.000 1.141 265 T CB -0.172 68.709 68.868 0.022 0.000 0.868 265 T HN 0.457 nan 8.240 nan 0.000 0.444 266 A N 0.447 123.297 122.820 0.051 0.000 1.930 266 A HA -0.066 4.344 4.320 0.151 0.000 0.217 266 A C 2.664 180.290 177.584 0.070 0.000 1.175 266 A CA 1.124 53.186 52.037 0.041 0.000 0.627 266 A CB -1.271 17.744 19.000 0.025 0.000 0.815 266 A HN 0.600 nan 8.150 nan 0.000 0.443 267 C N -0.933 118.445 119.300 0.129 0.000 2.440 267 C HA -0.140 4.411 4.460 0.151 0.000 0.282 267 C C 2.685 177.745 174.990 0.115 0.000 1.223 267 C CA 1.301 60.437 59.018 0.197 0.000 1.744 267 C CB -1.050 26.849 27.740 0.265 0.000 2.061 267 C HN 0.706 nan 8.230 nan 0.000 0.456 268 E N 0.686 120.945 120.200 0.099 0.000 2.108 268 E HA -0.287 4.154 4.350 0.151 0.000 0.203 268 E C 2.311 178.928 176.600 0.029 0.000 1.022 268 E CA 1.759 58.202 56.400 0.072 0.000 0.823 268 E CB -0.420 29.317 29.700 0.062 0.000 0.744 268 E HN 0.608 nan 8.360 nan 0.000 0.456 269 R N -0.199 120.313 120.500 0.020 0.000 2.066 269 R HA -0.067 4.364 4.340 0.151 0.000 0.232 269 R C 2.391 178.678 176.300 -0.023 0.000 1.131 269 R CA 1.382 57.480 56.100 -0.002 0.000 0.955 269 R CB -0.332 29.967 30.300 -0.001 0.000 0.851 269 R HN 0.150 nan 8.270 nan 0.000 0.432 270 A N 1.768 124.579 122.820 -0.015 0.000 1.908 270 A HA -0.244 4.166 4.320 0.151 0.000 0.218 270 A C 2.097 179.601 177.584 -0.133 0.000 1.181 270 A CA 1.833 53.848 52.037 -0.036 0.000 0.627 270 A CB -0.646 18.369 19.000 0.027 0.000 0.818 270 A HN 0.465 nan 8.150 nan 0.000 0.445 271 K N -0.368 119.923 120.400 -0.182 0.000 2.113 271 K HA -0.208 4.202 4.320 0.151 0.000 0.208 271 K C 2.204 178.652 176.600 -0.254 0.000 1.047 271 K CA 1.630 57.666 56.287 -0.417 0.000 0.928 271 K CB -0.207 32.129 32.500 -0.273 0.000 0.716 271 K HN 0.501 nan 8.250 nan 0.000 0.446 272 R N -0.225 120.213 120.500 -0.103 0.000 2.062 272 R HA -0.039 4.392 4.340 0.151 0.000 0.229 272 R C 2.431 178.699 176.300 -0.054 0.000 1.128 272 R CA 1.714 57.785 56.100 -0.048 0.000 0.960 272 R CB -0.571 29.716 30.300 -0.021 0.000 0.855 272 R HN 0.225 nan 8.270 nan 0.000 0.432 273 T N 2.115 116.634 114.554 -0.059 0.000 2.685 273 T HA -0.157 4.284 4.350 0.151 0.000 0.268 273 T C 1.719 176.387 174.700 -0.053 0.000 1.034 273 T CA 1.270 63.342 62.100 -0.048 0.000 1.149 273 T CB -0.195 68.648 68.868 -0.043 0.000 0.860 273 T HN 0.166 nan 8.240 nan 0.000 0.449 274 L N 0.976 122.138 121.223 -0.101 0.000 2.549 274 L HA 0.003 4.433 4.340 0.151 0.000 0.229 274 L C 2.303 179.163 176.870 -0.017 0.000 1.158 274 L CA 0.487 55.279 54.840 -0.081 0.000 0.842 274 L CB -0.340 41.598 42.059 -0.201 0.000 0.952 274 L HN 0.217 nan 8.230 nan 0.000 0.452 275 S N -1.109 114.581 115.700 -0.017 0.000 2.527 275 S HA -0.042 4.519 4.470 0.151 0.000 0.222 275 S C 1.816 176.421 174.600 0.008 0.000 0.985 275 S CA 0.944 59.152 58.200 0.014 0.000 0.921 275 S CB 0.166 63.375 63.200 0.015 0.000 0.772 275 S HN 0.620 nan 8.310 nan 0.000 0.529 276 S N -0.004 115.696 115.700 0.000 0.000 2.651 276 S HA 0.279 4.839 4.470 0.151 0.000 0.259 276 S C 0.474 175.074 174.600 0.000 0.000 1.073 276 S CA -0.056 58.144 58.200 -0.000 0.000 1.090 276 S CB 0.339 63.536 63.200 -0.004 0.000 1.042 276 S HN 0.351 nan 8.310 nan 0.000 0.581 277 S N 0.870 116.569 115.700 -0.001 0.000 2.661 277 S HA 0.578 5.138 4.470 0.151 0.000 0.285 277 S C 0.347 174.953 174.600 0.011 0.000 1.138 277 S CA 0.012 58.214 58.200 0.004 0.000 0.855 277 S CB 1.050 64.249 63.200 -0.001 0.000 1.136 277 S HN 0.352 nan 8.310 nan 0.000 0.484 278 T N -2.508 112.056 114.554 0.016 0.000 3.107 278 T HA 0.307 4.748 4.350 0.151 0.000 0.249 278 T C 0.192 174.912 174.700 0.033 0.000 1.096 278 T CA 0.071 62.188 62.100 0.029 0.000 1.012 278 T CB -0.429 68.456 68.868 0.027 0.000 0.977 278 T HN 0.726 nan 8.240 nan 0.000 0.527 279 Q N -0.081 119.733 119.800 0.023 0.000 2.353 279 Q HA 0.643 5.074 4.340 0.151 0.000 0.275 279 Q C -2.189 173.820 176.000 0.016 0.000 1.029 279 Q CA -0.813 55.008 55.803 0.029 0.000 0.848 279 Q CB 2.090 30.845 28.738 0.028 0.000 1.390 279 Q HN 0.335 nan 8.270 nan 0.000 0.401 280 A N 2.064 124.899 122.820 0.025 0.000 2.343 280 A HA 0.807 5.218 4.320 0.151 0.000 0.316 280 A C -0.996 176.597 177.584 0.015 0.000 1.104 280 A CA -0.485 51.559 52.037 0.011 0.000 0.768 280 A CB 1.972 20.976 19.000 0.006 0.000 1.213 280 A HN 0.581 nan 8.150 nan 0.000 0.456 281 S N 0.933 116.622 115.700 -0.019 0.000 2.608 281 S HA 0.765 5.326 4.470 0.151 0.000 0.291 281 S C -0.454 174.100 174.600 -0.076 0.000 1.146 281 S CA -0.301 57.870 58.200 -0.048 0.000 1.043 281 S CB 0.802 63.964 63.200 -0.064 0.000 1.037 281 S HN 0.550 nan 8.310 nan 0.000 0.520 282 I N 1.968 122.461 120.570 -0.129 0.000 2.569 282 I HA 0.358 4.619 4.170 0.151 0.000 0.290 282 I C -0.741 175.295 176.117 -0.134 0.000 1.088 282 I CA -0.402 60.812 61.300 -0.143 0.000 1.047 282 I CB 2.192 40.055 38.000 -0.228 0.000 1.237 282 I HN 0.528 nan 8.210 nan 0.000 0.421 283 E N 7.130 127.291 120.200 -0.065 0.000 2.182 283 E HA 0.535 4.975 4.350 0.151 0.000 0.258 283 E C -1.102 175.590 176.600 0.154 0.000 0.879 283 E CA -0.455 55.989 56.400 0.075 0.000 0.754 283 E CB 2.502 32.099 29.700 -0.172 0.000 1.162 283 E HN 0.431 nan 8.360 nan 0.000 0.419 284 I N 2.752 123.460 120.570 0.231 0.000 2.390 284 I HA 0.202 4.463 4.170 0.151 0.000 0.283 284 I C -0.369 175.854 176.117 0.177 0.000 1.016 284 I CA -0.805 60.601 61.300 0.177 0.000 1.151 284 I CB 1.107 39.211 38.000 0.172 0.000 1.293 284 I HN 0.325 nan 8.210 nan 0.000 0.458 285 D N 4.007 124.498 120.400 0.151 0.000 2.345 285 D HA 0.072 4.803 4.640 0.151 0.000 0.247 285 D C 0.592 176.918 176.300 0.045 0.000 1.108 285 D CA 0.600 54.658 54.000 0.098 0.000 0.894 285 D CB 1.154 42.021 40.800 0.111 0.000 1.203 285 D HN 0.533 nan 8.370 nan 0.000 0.430 286 S N 1.372 117.077 115.700 0.007 0.000 3.572 286 S HA -0.209 4.352 4.470 0.151 0.000 0.394 286 S C 0.824 175.433 174.600 0.016 0.000 0.923 286 S CA 0.017 58.219 58.200 0.004 0.000 1.291 286 S CB -0.966 62.234 63.200 -0.000 0.000 0.914 286 S HN 0.473 nan 8.310 nan 0.000 0.545 287 L N 2.221 123.464 121.223 0.034 0.000 2.049 287 L HA 0.418 4.849 4.340 0.151 0.000 0.203 287 L C 0.381 177.243 176.870 -0.012 0.000 1.074 287 L CA 1.888 56.719 54.840 -0.015 0.000 0.749 287 L CB 0.039 42.051 42.059 -0.079 0.000 0.907 287 L HN 0.770 nan 8.230 nan 0.000 0.439 288 Y N 0.032 120.228 120.300 -0.174 0.000 2.399 288 Y HA 0.288 4.929 4.550 0.152 0.000 0.327 288 Y C -0.244 175.649 175.900 -0.011 0.000 1.111 288 Y CA -1.350 56.653 58.100 -0.161 0.000 1.047 288 Y CB 0.819 39.050 38.460 -0.382 0.000 1.259 288 Y HN 0.349 nan 8.280 nan 0.000 0.434 289 E N 3.973 123.891 120.200 -0.469 0.000 2.440 289 E HA -0.279 4.162 4.350 0.151 0.000 0.246 289 E C 1.004 177.527 176.600 -0.127 0.000 1.165 289 E CA 1.082 57.287 56.400 -0.326 0.000 0.726 289 E CB -1.405 28.076 29.700 -0.365 0.000 1.271 289 E HN 1.358 nan 8.360 nan 0.000 0.397 290 G N -0.405 108.343 108.800 -0.087 0.000 2.179 290 G HA2 -0.324 3.726 3.960 0.151 0.000 0.260 290 G HA3 -0.324 3.726 3.960 0.151 0.000 0.260 290 G C 0.263 175.143 174.900 -0.033 0.000 0.977 290 G CA 0.285 45.355 45.100 -0.050 0.000 0.641 290 G HN 0.378 nan 8.290 nan 0.000 0.533 291 I N 1.974 122.543 120.570 -0.002 0.000 2.331 291 I HA 0.268 4.529 4.170 0.151 0.000 0.292 291 I C -0.199 175.911 176.117 -0.013 0.000 0.998 291 I CA -0.845 60.431 61.300 -0.040 0.000 1.267 291 I CB 0.927 38.873 38.000 -0.089 0.000 1.386 291 I HN -0.041 nan 8.210 nan 0.000 0.476 292 D N 6.024 126.344 120.400 -0.134 0.000 2.425 292 D HA 0.018 4.748 4.640 0.151 0.000 0.247 292 D C -0.607 175.632 176.300 -0.102 0.000 1.147 292 D CA 0.397 54.250 54.000 -0.244 0.000 0.879 292 D CB 0.951 41.369 40.800 -0.636 0.000 1.179 292 D HN 0.178 nan 8.370 nan 0.000 0.456 293 F N 4.371 124.249 119.950 -0.119 0.000 2.311 293 F HA 0.209 4.826 4.527 0.150 0.000 0.371 293 F C -1.374 174.497 175.800 0.118 0.000 1.083 293 F CA -0.960 57.075 58.000 0.057 0.000 1.113 293 F CB 0.072 39.178 39.000 0.177 0.000 1.349 293 F HN 0.095 nan 8.300 nan 0.000 0.470 294 Y N 3.730 123.915 120.300 -0.192 0.000 2.331 294 Y HA 0.596 5.236 4.550 0.150 0.000 0.338 294 Y C 0.627 176.225 175.900 -0.503 0.000 0.976 294 Y CA -1.085 56.838 58.100 -0.295 0.000 1.137 294 Y CB 1.474 39.864 38.460 -0.117 0.000 1.172 294 Y HN 0.539 nan 8.280 nan 0.000 0.478 295 T N 1.147 115.430 114.554 -0.451 0.000 2.681 295 T HA 0.767 5.207 4.350 0.151 0.000 0.296 295 T C -1.295 173.297 174.700 -0.180 0.000 1.157 295 T CA -0.521 61.352 62.100 -0.378 0.000 1.025 295 T CB 1.371 69.839 68.868 -0.667 0.000 1.441 295 T HN 0.641 nan 8.240 nan 0.000 0.504 296 S N 0.574 116.277 115.700 0.005 0.000 2.537 296 S HA 0.732 5.292 4.470 0.151 0.000 0.271 296 S C -1.686 173.067 174.600 0.256 0.000 1.148 296 S CA -0.783 57.471 58.200 0.089 0.000 0.868 296 S CB 1.298 64.524 63.200 0.044 0.000 1.115 296 S HN 0.899 nan 8.310 nan 0.000 0.461 297 I N 2.895 123.618 120.570 0.255 0.000 2.533 297 I HA 0.603 4.863 4.170 0.151 0.000 0.290 297 I C 0.014 176.211 176.117 0.134 0.000 1.056 297 I CA -0.295 61.156 61.300 0.251 0.000 1.057 297 I CB 2.284 40.487 38.000 0.338 0.000 1.240 297 I HN 1.036 nan 8.210 nan 0.000 0.423 298 T N 2.666 117.281 114.554 0.101 0.000 2.913 298 T HA 0.295 4.735 4.350 0.151 0.000 0.287 298 T C 1.102 175.865 174.700 0.104 0.000 1.008 298 T CA -0.395 61.752 62.100 0.079 0.000 1.067 298 T CB 1.512 70.415 68.868 0.060 0.000 0.996 298 T HN 0.806 nan 8.240 nan 0.000 0.513 299 R N 1.480 122.044 120.500 0.107 0.000 2.117 299 R HA -0.124 4.307 4.340 0.151 0.000 0.243 299 R C 2.435 178.827 176.300 0.153 0.000 1.143 299 R CA 1.911 58.114 56.100 0.172 0.000 0.968 299 R CB -1.055 29.320 30.300 0.124 0.000 0.863 299 R HN 0.854 nan 8.270 nan 0.000 0.444 300 A N 0.207 123.073 122.820 0.077 0.000 1.930 300 A HA -0.138 4.273 4.320 0.151 0.000 0.217 300 A C 2.140 179.719 177.584 -0.009 0.000 1.175 300 A CA 1.475 53.531 52.037 0.031 0.000 0.627 300 A CB -0.444 18.567 19.000 0.017 0.000 0.815 300 A HN 0.302 nan 8.150 nan 0.000 0.443 301 R N -0.887 119.612 120.500 -0.002 0.000 2.066 301 R HA -0.077 4.353 4.340 0.151 0.000 0.232 301 R C 1.767 177.998 176.300 -0.115 0.000 1.131 301 R CA 1.795 57.847 56.100 -0.080 0.000 0.955 301 R CB -0.951 29.298 30.300 -0.086 0.000 0.851 301 R HN 0.491 nan 8.270 nan 0.000 0.432 302 F N 1.661 121.514 119.950 -0.161 0.000 2.069 302 F HA -0.156 4.463 4.527 0.153 0.000 0.298 302 F C 1.674 177.371 175.800 -0.173 0.000 1.113 302 F CA 2.067 59.976 58.000 -0.151 0.000 1.214 302 F CB -0.481 38.495 39.000 -0.040 0.000 0.978 302 F HN 0.140 nan 8.300 nan 0.000 0.474 303 E N -0.090 119.917 120.200 -0.323 0.000 2.097 303 E HA -0.320 4.120 4.350 0.151 0.000 0.196 303 E C 2.211 178.544 176.600 -0.445 0.000 1.000 303 E CA 1.701 57.876 56.400 -0.374 0.000 0.804 303 E CB -0.437 29.231 29.700 -0.054 0.000 0.740 303 E HN 0.658 nan 8.360 nan 0.000 0.454 304 E N 0.800 120.827 120.200 -0.287 0.000 2.106 304 E HA -0.160 4.280 4.350 0.151 0.000 0.192 304 E C 2.092 178.516 176.600 -0.294 0.000 0.984 304 E CA 0.464 56.720 56.400 -0.240 0.000 0.806 304 E CB 0.028 29.637 29.700 -0.153 0.000 0.750 304 E HN 0.241 nan 8.360 nan 0.000 0.458 305 L N 0.366 121.382 121.223 -0.345 0.000 2.265 305 L HA -0.121 4.309 4.340 0.151 0.000 0.215 305 L C 1.011 177.663 176.870 -0.364 0.000 1.117 305 L CA 1.034 55.690 54.840 -0.307 0.000 0.782 305 L CB -0.167 41.716 42.059 -0.293 0.000 0.914 305 L HN 0.138 nan 8.230 nan 0.000 0.441 306 N N -1.321 117.004 118.700 -0.624 0.000 2.235 306 N HA 0.199 5.030 4.740 0.151 0.000 0.231 306 N C 1.392 176.397 175.510 -0.842 0.000 1.177 306 N CA 0.313 52.865 53.050 -0.830 0.000 0.874 306 N CB 0.694 38.218 38.487 -1.604 0.000 1.097 306 N HN 0.098 nan 8.380 nan 0.000 0.518 307 A N 1.442 123.954 122.820 -0.513 0.000 1.883 307 A HA -0.225 4.185 4.320 0.151 0.000 0.217 307 A C 1.860 179.328 177.584 -0.193 0.000 1.186 307 A CA 1.910 53.748 52.037 -0.331 0.000 0.624 307 A CB -0.383 18.496 19.000 -0.202 0.000 0.822 307 A HN 0.457 nan 8.150 nan 0.000 0.444 308 D N 0.295 120.607 120.400 -0.147 0.000 2.178 308 D HA -0.139 4.592 4.640 0.151 0.000 0.202 308 D C 1.884 178.170 176.300 -0.024 0.000 0.974 308 D CA 1.126 55.088 54.000 -0.063 0.000 0.841 308 D CB -0.634 40.137 40.800 -0.049 0.000 0.953 308 D HN 0.496 nan 8.370 nan 0.000 0.478 309 L N -0.823 120.369 121.223 -0.051 0.000 2.109 309 L HA -0.071 4.360 4.340 0.151 0.000 0.207 309 L C 2.579 179.561 176.870 0.186 0.000 1.086 309 L CA 0.591 55.482 54.840 0.086 0.000 0.760 309 L CB -0.358 41.805 42.059 0.173 0.000 0.910 309 L HN -0.116 nan 8.230 nan 0.000 0.437 310 F N 0.581 120.455 119.950 -0.126 0.000 2.075 310 F HA -0.185 4.423 4.527 0.135 0.000 0.297 310 F C 2.839 178.587 175.800 -0.086 0.000 1.113 310 F CA 1.424 59.317 58.000 -0.177 0.000 1.218 310 F CB -1.014 37.830 39.000 -0.261 0.000 0.984 310 F HN 0.043 nan 8.300 nan 0.000 0.472 311 R N 0.475 121.052 120.500 0.128 0.000 2.092 311 R HA -0.035 4.395 4.340 0.151 0.000 0.231 311 R C 2.280 178.621 176.300 0.068 0.000 1.119 311 R CA 1.359 57.504 56.100 0.075 0.000 0.970 311 R CB -0.918 29.412 30.300 0.049 0.000 0.864 311 R HN 0.251 nan 8.270 nan 0.000 0.440 312 G N -0.438 108.404 108.800 0.070 0.000 2.586 312 G HA2 -0.230 3.821 3.960 0.151 0.000 0.215 312 G HA3 -0.230 3.821 3.960 0.151 0.000 0.215 312 G C 1.210 176.169 174.900 0.098 0.000 1.128 312 G CA 0.999 46.144 45.100 0.076 0.000 0.774 312 G HN 0.566 nan 8.290 nan 0.000 0.543 313 T N -1.355 113.244 114.554 0.075 0.000 3.118 313 T HA 0.158 4.599 4.350 0.151 0.000 0.260 313 T C 2.061 176.927 174.700 0.278 0.000 1.139 313 T CA 0.287 62.418 62.100 0.052 0.000 1.085 313 T CB -0.087 68.703 68.868 -0.130 0.000 0.934 313 T HN 0.222 nan 8.240 nan 0.000 0.518 314 L N 0.548 121.840 121.223 0.115 0.000 2.477 314 L HA 0.197 4.628 4.340 0.151 0.000 0.220 314 L C 1.956 178.812 176.870 -0.023 0.000 1.106 314 L CA 0.287 55.097 54.840 -0.050 0.000 0.851 314 L CB -0.161 41.775 42.059 -0.206 0.000 0.994 314 L HN 0.127 nan 8.230 nan 0.000 0.462 315 D N 0.537 120.981 120.400 0.073 0.000 2.149 315 D HA -0.089 4.642 4.640 0.151 0.000 0.201 315 D C -0.563 175.777 176.300 0.065 0.000 0.972 315 D CA 0.962 55.004 54.000 0.070 0.000 0.835 315 D CB -1.282 39.562 40.800 0.074 0.000 0.966 315 D HN 0.265 nan 8.370 nan 0.000 0.476 316 P HA -0.065 nan 4.420 nan 0.000 0.218 316 P C 1.857 179.157 177.300 -0.000 0.000 1.149 316 P CA 0.498 63.602 63.100 0.007 0.000 0.817 316 P CB 0.181 31.821 31.700 -0.101 0.000 0.785 317 V N 0.327 120.263 119.914 0.038 0.000 2.255 317 V HA -0.270 3.940 4.120 0.151 0.000 0.247 317 V C 2.286 178.396 176.094 0.027 0.000 1.051 317 V CA 1.946 64.252 62.300 0.011 0.000 1.018 317 V CB -1.133 30.594 31.823 -0.161 0.000 0.641 317 V HN 0.177 nan 8.190 nan 0.000 0.445 318 E N -0.156 120.052 120.200 0.014 0.000 2.077 318 E HA -0.274 4.167 4.350 0.151 0.000 0.193 318 E C 2.248 178.911 176.600 0.104 0.000 0.989 318 E CA 1.467 57.953 56.400 0.143 0.000 0.800 318 E CB -0.137 29.662 29.700 0.165 0.000 0.746 318 E HN 0.569 nan 8.360 nan 0.000 0.452 319 K N 0.730 121.168 120.400 0.063 0.000 2.217 319 K HA -0.029 4.381 4.320 0.151 0.000 0.202 319 K C 1.926 178.550 176.600 0.040 0.000 1.051 319 K CA 0.997 57.311 56.287 0.045 0.000 0.952 319 K CB 0.034 32.549 32.500 0.026 0.000 0.736 319 K HN 0.060 nan 8.250 nan 0.000 0.453 320 A N 0.844 123.689 122.820 0.041 0.000 1.968 320 A HA 0.001 4.412 4.320 0.151 0.000 0.217 320 A C 1.960 179.591 177.584 0.079 0.000 1.169 320 A CA 0.904 52.968 52.037 0.045 0.000 0.638 320 A CB -0.353 18.669 19.000 0.037 0.000 0.812 320 A HN 0.305 nan 8.150 nan 0.000 0.446 321 L N -1.090 120.200 121.223 0.111 0.000 2.095 321 L HA -0.067 4.363 4.340 0.151 0.000 0.204 321 L C 2.646 179.574 176.870 0.096 0.000 1.080 321 L CA 1.300 56.219 54.840 0.132 0.000 0.759 321 L CB -0.483 41.690 42.059 0.191 0.000 0.914 321 L HN 0.450 nan 8.230 nan 0.000 0.439 322 R N 0.754 121.304 120.500 0.083 0.000 2.122 322 R HA -0.261 4.170 4.340 0.151 0.000 0.236 322 R C 1.827 178.158 176.300 0.051 0.000 1.129 322 R CA 2.596 58.733 56.100 0.061 0.000 0.925 322 R CB -0.521 29.810 30.300 0.052 0.000 0.850 322 R HN 0.255 nan 8.270 nan 0.000 0.431 323 D N -0.169 120.259 120.400 0.046 0.000 2.228 323 D HA -0.150 4.581 4.640 0.151 0.000 0.203 323 D C 1.314 177.640 176.300 0.043 0.000 0.988 323 D CA 1.641 55.664 54.000 0.039 0.000 0.864 323 D CB -0.105 40.714 40.800 0.031 0.000 0.928 323 D HN 0.497 nan 8.370 nan 0.000 0.469 324 A N -0.146 122.707 122.820 0.055 0.000 2.275 324 A HA 0.071 4.481 4.320 0.151 0.000 0.212 324 A C 0.525 178.143 177.584 0.057 0.000 1.201 324 A CA -0.051 52.020 52.037 0.057 0.000 0.843 324 A CB -0.198 18.843 19.000 0.070 0.000 0.873 324 A HN 0.170 nan 8.150 nan 0.000 0.492 325 K N -0.766 119.667 120.400 0.055 0.000 3.077 325 K HA -0.172 4.239 4.320 0.151 0.000 0.264 325 K C -0.877 175.759 176.600 0.060 0.000 1.008 325 K CA 0.705 57.023 56.287 0.051 0.000 0.740 325 K CB -2.014 30.510 32.500 0.040 0.000 1.273 325 K HN 0.520 nan 8.250 nan 0.000 0.477 326 L N 0.438 121.708 121.223 0.078 0.000 2.362 326 L HA 0.382 4.812 4.340 0.151 0.000 0.271 326 L C 0.229 177.159 176.870 0.100 0.000 1.002 326 L CA -1.220 53.676 54.840 0.093 0.000 0.818 326 L CB 1.561 43.689 42.059 0.116 0.000 1.298 326 L HN -0.028 nan 8.230 nan 0.000 0.420 327 D N 1.290 121.741 120.400 0.085 0.000 2.341 327 D HA 0.043 4.773 4.640 0.151 0.000 0.245 327 D C 0.965 177.336 176.300 0.119 0.000 1.106 327 D CA -0.205 53.839 54.000 0.072 0.000 0.905 327 D CB 1.489 42.312 40.800 0.038 0.000 1.202 327 D HN 0.483 nan 8.370 nan 0.000 0.426 328 K N 0.009 120.474 120.400 0.109 0.000 2.286 328 K HA -0.181 4.229 4.320 0.151 0.000 0.203 328 K C 1.167 177.919 176.600 0.253 0.000 1.045 328 K CA 1.562 57.975 56.287 0.211 0.000 0.935 328 K CB -0.065 32.379 32.500 -0.095 0.000 0.737 328 K HN 0.260 nan 8.250 nan 0.000 0.460 329 S N 0.186 115.947 115.700 0.101 0.000 2.522 329 S HA -0.055 4.505 4.470 0.151 0.000 0.227 329 S C 1.382 175.991 174.600 0.014 0.000 0.986 329 S CA 0.301 58.535 58.200 0.057 0.000 0.929 329 S CB 0.022 63.221 63.200 -0.001 0.000 0.769 329 S HN 0.510 nan 8.310 nan 0.000 0.529 330 Q N 0.021 119.854 119.800 0.055 0.000 2.280 330 Q HA 0.388 4.818 4.340 0.151 0.000 0.201 330 Q C -0.771 175.300 176.000 0.119 0.000 0.890 330 Q CA -0.219 55.604 55.803 0.033 0.000 0.947 330 Q CB 0.093 28.893 28.738 0.103 0.000 1.081 330 Q HN 0.463 nan 8.270 nan 0.000 0.502 331 I N 0.912 121.548 120.570 0.109 0.000 2.396 331 I HA -0.034 4.226 4.170 0.151 0.000 0.289 331 I C 1.067 177.175 176.117 -0.014 0.000 1.056 331 I CA 0.211 61.562 61.300 0.085 0.000 1.365 331 I CB 0.568 38.531 38.000 -0.061 0.000 1.407 331 I HN 0.194 nan 8.210 nan 0.000 0.509 332 H N 3.857 122.880 119.070 -0.079 0.000 2.520 332 H HA 0.254 4.900 4.556 0.150 0.000 0.279 332 H C -0.325 174.938 175.328 -0.108 0.000 0.990 332 H CA 0.211 56.214 56.048 -0.074 0.000 1.288 332 H CB 0.822 30.553 29.762 -0.052 0.000 1.446 332 H HN 0.507 nan 8.280 nan 0.000 0.538 333 D N 0.701 121.096 120.400 -0.008 0.000 2.857 333 D HA 0.371 5.101 4.640 0.151 0.000 0.227 333 D C -0.661 175.537 176.300 -0.170 0.000 1.192 333 D CA -0.333 53.612 54.000 -0.093 0.000 0.857 333 D CB 3.181 43.946 40.800 -0.058 0.000 1.645 333 D HN 0.011 nan 8.370 nan 0.000 0.482 334 I N 1.402 121.840 120.570 -0.219 0.000 2.509 334 I HA 0.420 4.681 4.170 0.151 0.000 0.293 334 I C -0.543 175.462 176.117 -0.187 0.000 1.020 334 I CA -0.963 60.199 61.300 -0.231 0.000 1.088 334 I CB 2.340 40.145 38.000 -0.325 0.000 1.267 334 I HN -0.054 nan 8.210 nan 0.000 0.430 335 V N 6.668 126.520 119.914 -0.105 0.000 2.638 335 V HA 0.450 4.660 4.120 0.151 0.000 0.306 335 V C -0.311 175.813 176.094 0.051 0.000 1.052 335 V CA -0.586 61.656 62.300 -0.097 0.000 0.885 335 V CB 2.231 34.061 31.823 0.011 0.000 0.999 335 V HN 0.464 nan 8.190 nan 0.000 0.424 336 L N 5.686 126.948 121.223 0.065 0.000 2.282 336 L HA 0.821 5.252 4.340 0.151 0.000 0.288 336 L C -0.216 176.780 176.870 0.209 0.000 1.033 336 L CA -0.663 54.282 54.840 0.175 0.000 0.807 336 L CB 1.636 43.764 42.059 0.114 0.000 1.209 336 L HN 0.615 nan 8.230 nan 0.000 0.423 337 V N 0.353 120.408 119.914 0.235 0.000 3.102 337 V HA 1.042 5.252 4.120 0.151 0.000 0.312 337 V C -0.038 176.174 176.094 0.197 0.000 1.135 337 V CA -0.042 62.374 62.300 0.193 0.000 1.022 337 V CB 1.741 33.660 31.823 0.160 0.000 1.056 337 V HN 0.980 nan 8.190 nan 0.000 0.436 338 G N 1.254 110.165 108.800 0.186 0.000 2.850 338 G HA2 0.170 4.221 3.960 0.151 0.000 0.686 338 G HA3 0.170 4.221 3.960 0.151 0.000 0.686 338 G C 0.658 175.661 174.900 0.170 0.000 1.164 338 G CA -0.077 45.141 45.100 0.197 0.000 0.826 338 G HN 2.156 nan 8.290 nan 0.000 0.586 339 G N 0.481 109.365 108.800 0.139 0.000 2.432 339 G HA2 0.019 4.069 3.960 0.151 0.000 0.219 339 G HA3 0.019 4.069 3.960 0.151 0.000 0.219 339 G C 2.035 177.010 174.900 0.126 0.000 1.135 339 G CA 1.866 47.025 45.100 0.098 0.000 0.767 339 G HN 1.454 nan 8.290 nan 0.000 0.550 340 S N 0.714 116.519 115.700 0.175 0.000 2.474 340 S HA -0.125 4.436 4.470 0.151 0.000 0.235 340 S C 2.450 177.152 174.600 0.169 0.000 0.997 340 S CA 1.537 59.873 58.200 0.226 0.000 0.949 340 S CB -0.439 62.978 63.200 0.361 0.000 0.766 340 S HN 0.698 nan 8.310 nan 0.000 0.517 341 T N 0.465 115.126 114.554 0.178 0.000 3.155 341 T HA 0.040 4.480 4.350 0.151 0.000 0.264 341 T C 1.385 176.120 174.700 0.059 0.000 1.160 341 T CA 0.403 62.596 62.100 0.155 0.000 1.075 341 T CB -0.325 68.684 68.868 0.234 0.000 0.921 341 T HN 0.365 nan 8.240 nan 0.000 0.533 342 R N 0.298 120.831 120.500 0.055 0.000 2.236 342 R HA 0.282 4.712 4.340 0.151 0.000 0.208 342 R C 0.536 176.834 176.300 -0.005 0.000 1.036 342 R CA 0.199 56.314 56.100 0.025 0.000 1.001 342 R CB -0.349 29.971 30.300 0.034 0.000 0.896 342 R HN 0.453 nan 8.270 nan 0.000 0.464 343 I N 3.119 123.670 120.570 -0.030 0.000 2.664 343 I HA -0.037 4.223 4.170 0.151 0.000 0.284 343 I C -1.455 174.585 176.117 -0.128 0.000 1.154 343 I CA -1.452 59.803 61.300 -0.075 0.000 1.402 343 I CB 0.912 38.776 38.000 -0.228 0.000 1.395 343 I HN -0.139 nan 8.210 nan 0.000 0.545 344 P HA -0.215 nan 4.420 nan 0.000 0.215 344 P C 1.519 178.752 177.300 -0.112 0.000 1.157 344 P CA 1.012 64.072 63.100 -0.065 0.000 0.868 344 P CB 0.139 31.829 31.700 -0.016 0.000 0.788 345 K N 0.190 120.516 120.400 -0.122 0.000 2.127 345 K HA -0.146 4.265 4.320 0.151 0.000 0.208 345 K C 2.005 178.460 176.600 -0.241 0.000 1.047 345 K CA 1.530 57.739 56.287 -0.130 0.000 0.927 345 K CB -1.349 31.131 32.500 -0.032 0.000 0.716 345 K HN 0.144 nan 8.250 nan 0.000 0.450 346 I N 0.433 120.744 120.570 -0.432 0.000 2.286 346 I HA -0.272 3.988 4.170 0.151 0.000 0.245 346 I C 2.340 178.274 176.117 -0.305 0.000 1.104 346 I CA 1.033 62.079 61.300 -0.424 0.000 1.397 346 I CB -0.139 37.551 38.000 -0.515 0.000 1.072 346 I HN 0.286 nan 8.210 nan 0.000 0.417 347 Q N 0.365 120.022 119.800 -0.238 0.000 2.135 347 Q HA -0.299 4.131 4.340 0.151 0.000 0.204 347 Q C 2.125 178.045 176.000 -0.134 0.000 0.981 347 Q CA 1.623 57.315 55.803 -0.184 0.000 0.856 347 Q CB -0.199 28.468 28.738 -0.120 0.000 0.902 347 Q HN 0.421 nan 8.270 nan 0.000 0.425 348 K N 1.017 121.351 120.400 -0.111 0.000 2.007 348 K HA -0.091 4.320 4.320 0.151 0.000 0.206 348 K C 2.062 178.633 176.600 -0.049 0.000 1.047 348 K CA 0.643 56.892 56.287 -0.063 0.000 0.937 348 K CB -0.050 32.421 32.500 -0.049 0.000 0.718 348 K HN 0.099 nan 8.250 nan 0.000 0.438 349 L N 0.843 122.023 121.223 -0.070 0.000 2.043 349 L HA -0.239 4.191 4.340 0.151 0.000 0.212 349 L C 2.448 179.312 176.870 -0.010 0.000 1.075 349 L CA 0.787 55.605 54.840 -0.036 0.000 0.752 349 L CB -0.417 41.609 42.059 -0.056 0.000 0.891 349 L HN 0.302 nan 8.230 nan 0.000 0.432 350 L N -0.358 120.821 121.223 -0.073 0.000 2.023 350 L HA -0.202 4.228 4.340 0.151 0.000 0.205 350 L C 2.533 179.502 176.870 0.165 0.000 1.073 350 L CA 1.714 56.536 54.840 -0.029 0.000 0.745 350 L CB -0.755 41.158 42.059 -0.243 0.000 0.900 350 L HN 0.231 nan 8.230 nan 0.000 0.435 351 Q N -0.403 119.446 119.800 0.081 0.000 2.029 351 Q HA -0.288 4.143 4.340 0.151 0.000 0.209 351 Q C 1.667 177.733 176.000 0.110 0.000 0.999 351 Q CA 2.577 58.443 55.803 0.106 0.000 0.857 351 Q CB -0.212 28.543 28.738 0.028 0.000 0.926 351 Q HN 0.512 nan 8.270 nan 0.000 0.415 352 D N -0.550 119.886 120.400 0.059 0.000 2.311 352 D HA -0.146 4.585 4.640 0.151 0.000 0.212 352 D C 1.303 177.621 176.300 0.031 0.000 0.972 352 D CA 0.619 54.640 54.000 0.036 0.000 0.887 352 D CB -0.211 40.600 40.800 0.018 0.000 0.915 352 D HN 0.295 nan 8.370 nan 0.000 0.497 353 F N 0.118 119.994 119.950 -0.123 0.000 2.118 353 F HA 0.022 4.650 4.527 0.169 0.000 0.293 353 F C 0.981 176.561 175.800 -0.367 0.000 1.102 353 F CA 0.749 58.575 58.000 -0.290 0.000 1.247 353 F CB -0.117 38.620 39.000 -0.437 0.000 1.017 353 F HN -0.229 nan 8.300 nan 0.000 0.475 354 F N 2.263 122.309 119.950 0.160 0.000 2.666 354 F HA 0.157 4.771 4.527 0.145 0.000 0.362 354 F C 0.563 176.352 175.800 -0.018 0.000 1.190 354 F CA -0.260 57.772 58.000 0.055 0.000 1.328 354 F CB -1.594 37.464 39.000 0.097 0.000 1.682 354 F HN 0.003 nan 8.300 nan 0.000 0.623 355 N N 1.640 120.339 118.700 -0.003 0.000 2.692 355 N HA -0.239 4.592 4.740 0.151 0.000 0.261 355 N C 1.212 176.734 175.510 0.020 0.000 0.962 355 N CA 0.899 53.937 53.050 -0.020 0.000 0.844 355 N CB -0.790 37.669 38.487 -0.047 0.000 0.942 355 N HN 0.818 nan 8.380 nan 0.000 0.563 356 G N -0.880 107.950 108.800 0.049 0.000 2.132 356 G HA2 -0.375 3.675 3.960 0.151 0.000 0.234 356 G HA3 -0.375 3.675 3.960 0.151 0.000 0.234 356 G C 0.061 174.987 174.900 0.042 0.000 0.989 356 G CA 0.201 45.323 45.100 0.037 0.000 0.676 356 G HN 0.635 nan 8.290 nan 0.000 0.522 357 K N 1.004 121.453 120.400 0.081 0.000 2.401 357 K HA 0.389 4.799 4.320 0.151 0.000 0.278 357 K C 1.175 177.783 176.600 0.013 0.000 1.018 357 K CA 0.020 56.337 56.287 0.049 0.000 0.981 357 K CB 0.386 32.934 32.500 0.080 0.000 0.933 357 K HN 0.396 nan 8.250 nan 0.000 0.477 358 E N 3.230 123.416 120.200 -0.023 0.000 2.455 358 E HA 0.152 4.592 4.350 0.151 0.000 0.259 358 E C -0.502 176.045 176.600 -0.087 0.000 1.245 358 E CA 0.205 56.576 56.400 -0.048 0.000 1.013 358 E CB 0.107 29.776 29.700 -0.051 0.000 0.978 358 E HN 0.437 nan 8.360 nan 0.000 0.479 359 L N -0.183 120.975 121.223 -0.108 0.000 2.466 359 L HA 0.414 4.845 4.340 0.151 0.000 0.258 359 L C -0.749 175.994 176.870 -0.213 0.000 0.973 359 L CA -1.064 53.683 54.840 -0.156 0.000 0.826 359 L CB 1.855 43.837 42.059 -0.129 0.000 1.372 359 L HN 0.329 nan 8.230 nan 0.000 0.409 360 N N 2.497 120.985 118.700 -0.355 0.000 2.420 360 N HA 0.243 5.073 4.740 0.151 0.000 0.249 360 N C -0.286 174.916 175.510 -0.513 0.000 1.033 360 N CA -0.281 52.357 53.050 -0.687 0.000 0.944 360 N CB 1.338 39.034 38.487 -1.320 0.000 1.113 360 N HN 0.670 nan 8.380 nan 0.000 0.502 361 K N -1.725 118.570 120.400 -0.176 0.000 2.603 361 K HA 0.063 4.474 4.320 0.151 0.000 0.195 361 K C 0.960 177.652 176.600 0.153 0.000 1.213 361 K CA -0.310 56.010 56.287 0.056 0.000 1.084 361 K CB 0.128 32.630 32.500 0.003 0.000 0.981 361 K HN 0.235 nan 8.250 nan 0.000 0.577 362 S N 0.623 116.464 115.700 0.235 0.000 2.522 362 S HA 0.133 4.694 4.470 0.151 0.000 0.227 362 S C 0.739 175.385 174.600 0.076 0.000 0.986 362 S CA -0.182 58.111 58.200 0.155 0.000 0.929 362 S CB -0.474 62.814 63.200 0.146 0.000 0.769 362 S HN 0.314 nan 8.310 nan 0.000 0.529 363 I N 2.922 123.519 120.570 0.044 0.000 2.359 363 I HA 0.221 4.481 4.170 0.151 0.000 0.294 363 I C 0.247 176.332 176.117 -0.053 0.000 0.987 363 I CA -0.802 60.383 61.300 -0.191 0.000 1.225 363 I CB 0.894 38.500 38.000 -0.657 0.000 1.366 363 I HN 0.115 nan 8.210 nan 0.000 0.466 364 N N 9.257 127.936 118.700 -0.036 0.000 2.236 364 N HA -0.061 4.769 4.740 0.151 0.000 0.274 364 N C -1.517 174.011 175.510 0.029 0.000 1.339 364 N CA -0.669 52.386 53.050 0.008 0.000 0.845 364 N CB 0.921 39.414 38.487 0.011 0.000 1.091 364 N HN 0.379 nan 8.380 nan 0.000 0.489 365 P HA -0.060 nan 4.420 nan 0.000 0.230 365 P C 0.167 177.542 177.300 0.124 0.000 1.158 365 P CA 0.824 63.987 63.100 0.105 0.000 0.769 365 P CB 0.494 32.267 31.700 0.121 0.000 0.807 366 D N 0.441 120.898 120.400 0.095 0.000 2.249 366 D HA -0.053 4.677 4.640 0.151 0.000 0.205 366 D C 1.573 177.987 176.300 0.190 0.000 0.962 366 D CA 0.945 55.017 54.000 0.120 0.000 0.860 366 D CB 0.150 40.906 40.800 -0.073 0.000 0.955 366 D HN 0.391 nan 8.370 nan 0.000 0.505 367 E N 0.374 120.643 120.200 0.115 0.000 2.460 367 E HA 0.163 4.603 4.350 0.151 0.000 0.200 367 E C 1.895 178.568 176.600 0.122 0.000 1.011 367 E CA -0.043 56.432 56.400 0.126 0.000 0.912 367 E CB 0.471 30.232 29.700 0.102 0.000 0.953 367 E HN 0.066 nan 8.360 nan 0.000 0.494 368 A N 1.000 123.858 122.820 0.063 0.000 1.933 368 A HA -0.130 4.280 4.320 0.151 0.000 0.218 368 A C 2.366 179.985 177.584 0.058 0.000 1.175 368 A CA 1.032 53.062 52.037 -0.013 0.000 0.628 368 A CB -0.447 18.535 19.000 -0.030 0.000 0.814 368 A HN 0.108 nan 8.150 nan 0.000 0.444 369 V N -0.436 119.520 119.914 0.070 0.000 2.379 369 V HA -0.175 4.035 4.120 0.151 0.000 0.245 369 V C 3.013 179.133 176.094 0.043 0.000 1.044 369 V CA 1.837 64.159 62.300 0.038 0.000 1.036 369 V CB -1.040 30.786 31.823 0.005 0.000 0.664 369 V HN 0.595 nan 8.190 nan 0.000 0.453 370 A N -1.341 121.519 122.820 0.068 0.000 1.929 370 A HA -0.210 4.201 4.320 0.151 0.000 0.216 370 A C 2.117 179.752 177.584 0.086 0.000 1.176 370 A CA 1.621 53.693 52.037 0.057 0.000 0.628 370 A CB -0.718 18.320 19.000 0.064 0.000 0.816 370 A HN 0.615 nan 8.150 nan 0.000 0.444 371 Y N 0.659 120.953 120.300 -0.011 0.000 2.053 371 Y HA -0.199 4.442 4.550 0.151 0.000 0.277 371 Y C 2.557 178.446 175.900 -0.020 0.000 1.159 371 Y CA 1.880 59.973 58.100 -0.012 0.000 1.125 371 Y CB -0.634 37.800 38.460 -0.043 0.000 0.969 371 Y HN 0.284 nan 8.280 nan 0.000 0.492 372 G N -0.566 108.393 108.800 0.264 0.000 2.440 372 G HA2 -0.300 3.750 3.960 0.151 0.000 0.218 372 G HA3 -0.300 3.750 3.960 0.151 0.000 0.218 372 G C 1.724 176.632 174.900 0.014 0.000 1.154 372 G CA 0.945 46.118 45.100 0.123 0.000 0.767 372 G HN 0.609 nan 8.290 nan 0.000 0.552 373 A N 0.800 123.620 122.820 -0.000 0.000 2.015 373 A HA 0.380 4.790 4.320 0.151 0.000 0.219 373 A C 2.718 180.278 177.584 -0.041 0.000 1.163 373 A CA 1.960 53.975 52.037 -0.035 0.000 0.646 373 A CB -0.485 18.493 19.000 -0.036 0.000 0.806 373 A HN 0.681 nan 8.150 nan 0.000 0.448 374 A N -0.509 122.289 122.820 -0.037 0.000 1.854 374 A HA 0.028 4.438 4.320 0.151 0.000 0.214 374 A C 2.143 179.687 177.584 -0.067 0.000 1.192 374 A CA 1.551 53.564 52.037 -0.040 0.000 0.611 374 A CB -1.010 17.956 19.000 -0.057 0.000 0.832 374 A HN 0.367 nan 8.150 nan 0.000 0.442 375 V N -0.084 119.750 119.914 -0.132 0.000 2.453 375 V HA -0.280 3.930 4.120 0.151 0.000 0.252 375 V C 2.733 178.673 176.094 -0.256 0.000 1.068 375 V CA 2.459 64.576 62.300 -0.306 0.000 1.070 375 V CB -0.602 31.096 31.823 -0.210 0.000 0.664 375 V HN 0.653 nan 8.190 nan 0.000 0.461 376 Q N -0.514 119.203 119.800 -0.139 0.000 2.204 376 Q HA 0.163 4.594 4.340 0.151 0.000 0.198 376 Q C 2.158 178.106 176.000 -0.087 0.000 0.946 376 Q CA 1.407 57.146 55.803 -0.106 0.000 0.859 376 Q CB -0.463 28.224 28.738 -0.084 0.000 0.946 376 Q HN 0.565 nan 8.270 nan 0.000 0.474 377 A N 0.161 122.939 122.820 -0.071 0.000 1.972 377 A HA -0.041 4.369 4.320 0.151 0.000 0.219 377 A C 2.156 179.713 177.584 -0.044 0.000 1.169 377 A CA 1.726 53.735 52.037 -0.048 0.000 0.635 377 A CB -0.801 18.180 19.000 -0.031 0.000 0.810 377 A HN 0.408 nan 8.150 nan 0.000 0.446 378 A N -0.267 122.514 122.820 -0.064 0.000 1.929 378 A HA 0.026 4.437 4.320 0.151 0.000 0.216 378 A C 2.081 179.623 177.584 -0.070 0.000 1.176 378 A CA 1.312 53.321 52.037 -0.046 0.000 0.628 378 A CB -0.471 18.509 19.000 -0.034 0.000 0.816 378 A HN 0.468 nan 8.150 nan 0.000 0.444 379 I N -0.616 119.885 120.570 -0.114 0.000 2.252 379 I HA -0.179 4.081 4.170 0.151 0.000 0.245 379 I C 1.822 177.908 176.117 -0.051 0.000 1.102 379 I CA 0.702 61.948 61.300 -0.090 0.000 1.385 379 I CB -0.076 37.861 38.000 -0.105 0.000 1.064 379 I HN 0.188 nan 8.210 nan 0.000 0.414 380 L N -0.118 121.077 121.223 -0.047 0.000 2.395 380 L HA 0.048 4.478 4.340 0.151 0.000 0.218 380 L C 1.557 178.413 176.870 -0.022 0.000 1.130 380 L CA 0.957 55.778 54.840 -0.031 0.000 0.826 380 L CB -1.129 40.911 42.059 -0.032 0.000 0.941 380 L HN 0.085 nan 8.230 nan 0.000 0.451 381 S N 0.000 115.687 115.700 -0.021 0.000 2.498 381 S HA 0.000 4.561 4.470 0.151 0.000 0.327 381 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 381 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517