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 2jf6_1_B DATA FIRST_RESID 37 DATA SEQUENCE VVHRRDFPQD FIFGAGGSAY QCEGAYNEGN RGPSIWDTFT QRSPAKISDG DATA SEQUENCE SNGNQAINCY HMYKEDIKIM KQTGLESYRF SISWSRVLPG GRLAAGVNKD DATA SEQUENCE GVKFYHDFID ELLANGIKPS VTLFHWDLPQ ALEDEYGGFL SHRIVDDFCE DATA SEQUENCE YAEFCFWEFG DKIKYWTTFN EPHTFAVNGY ALGEFAPGRG GKGDEGDPAI DATA SEQUENCE EPYVVTHNIL LAHKAAVEEY RNKFQKCQEG EIGIVLNSMW MEPLSDVQAD DATA SEQUENCE IDAQKRALDF MLGWFLEPLT TGDYPKSMRE LVKGRLPKFS ADDSEKLKGC DATA SEQUENCE YDFIGMNYYT ATYVTNAVKS NSEKLSYETD DQVTKTFERN QKPIGHALYG DATA SEQUENCE GWQHVVPWGL YKLLVYTKET YHVPVLYVTE SGMVEENKTK ILLSEARRDA DATA SEQUENCE ERTDYHQKHL ASVRDAIDDG VNVKGYFVWS FFDNFEWNLG YICRYGIIHV DATA SEQUENCE DYKSFERYPK ESAIWYKNFI AG 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 37 V HA 0.000 nan 4.120 nan 0.000 0.244 37 V C 0.000 175.984 176.094 -0.183 0.000 1.182 37 V CA 0.000 62.241 62.300 -0.098 0.000 1.235 37 V CB 0.000 31.787 31.823 -0.061 0.000 1.184 38 V N 3.938 123.625 119.914 -0.378 0.000 2.825 38 V HA 0.590 4.710 4.120 0.000 0.000 0.250 38 V C -1.432 174.609 176.094 -0.088 0.000 1.755 38 V CA 0.069 62.228 62.300 -0.234 0.000 0.875 38 V CB 1.719 33.547 31.823 0.009 0.000 1.280 38 V HN 1.139 nan 8.190 nan 0.000 0.477 39 H N 4.814 124.049 119.070 0.274 0.000 2.864 39 H HA 0.617 5.173 4.556 0.000 0.000 0.354 39 H C 0.871 176.268 175.328 0.115 0.000 1.208 39 H CA -0.663 55.518 56.048 0.221 0.000 1.191 39 H CB 1.362 31.163 29.762 0.065 0.000 1.889 39 H HN 0.565 nan 8.280 nan 0.000 0.574 40 R N 1.048 121.436 120.500 -0.186 0.000 2.103 40 R HA -0.146 4.194 4.340 0.000 0.000 0.242 40 R C 1.707 178.055 176.300 0.079 0.000 1.142 40 R CA 1.562 57.446 56.100 -0.360 0.000 0.960 40 R CB -0.269 29.724 30.300 -0.512 0.000 0.858 40 R HN 0.670 nan 8.270 nan 0.000 0.439 41 R N 0.471 120.994 120.500 0.039 0.000 2.140 41 R HA -0.169 4.172 4.340 0.000 0.000 0.250 41 R C 1.240 177.552 176.300 0.020 0.000 1.150 41 R CA 1.915 58.039 56.100 0.041 0.000 0.966 41 R CB -0.461 29.858 30.300 0.032 0.000 0.869 41 R HN 0.330 nan 8.270 nan 0.000 0.445 42 D N -0.569 119.794 120.400 -0.060 0.000 2.348 42 D HA -0.020 4.620 4.640 0.000 0.000 0.248 42 D C -0.382 175.605 176.300 -0.521 0.000 1.142 42 D CA 0.781 54.611 54.000 -0.283 0.000 0.904 42 D CB -0.280 40.287 40.800 -0.388 0.000 0.901 42 D HN 0.044 nan 8.370 nan 0.000 0.523 43 F N -0.123 119.823 119.950 -0.007 0.000 2.565 43 F HA 0.356 4.883 4.527 0.001 0.000 0.313 43 F C -1.983 173.832 175.800 0.025 0.000 1.091 43 F CA -2.892 55.073 58.000 -0.058 0.000 0.915 43 F CB 1.390 40.314 39.000 -0.126 0.000 1.208 43 F HN -0.368 nan 8.300 nan 0.000 0.453 44 P HA -0.103 nan 4.420 nan 0.000 0.267 44 P C 0.471 177.905 177.300 0.223 0.000 1.175 44 P CA 0.375 63.608 63.100 0.223 0.000 0.763 44 P CB 0.628 32.492 31.700 0.274 0.000 0.795 45 Q N 2.332 122.224 119.800 0.153 0.000 2.217 45 Q HA -0.233 4.107 4.340 0.000 0.000 0.209 45 Q C 1.317 177.405 176.000 0.148 0.000 0.988 45 Q CA 2.331 58.212 55.803 0.131 0.000 0.878 45 Q CB -0.375 28.416 28.738 0.088 0.000 0.909 45 Q HN 0.582 nan 8.270 nan 0.000 0.424 46 D N -1.839 118.657 120.400 0.160 0.000 2.389 46 D HA -0.086 4.554 4.640 0.000 0.000 0.206 46 D C -0.025 176.355 176.300 0.134 0.000 1.055 46 D CA -0.437 53.642 54.000 0.131 0.000 0.856 46 D CB -0.540 40.321 40.800 0.102 0.000 0.957 46 D HN 0.207 nan 8.370 nan 0.000 0.509 47 F N 1.606 121.565 119.950 0.015 0.000 2.623 47 F HA 0.047 4.575 4.527 0.001 0.000 0.381 47 F C 0.408 176.066 175.800 -0.237 0.000 1.081 47 F CA 0.322 58.259 58.000 -0.105 0.000 1.293 47 F CB 0.339 39.268 39.000 -0.119 0.000 1.006 47 F HN -0.163 nan 8.300 nan 0.000 0.578 48 I N 6.950 127.200 120.570 -0.532 0.000 2.336 48 I HA 0.181 4.351 4.170 0.000 0.000 0.292 48 I C -0.800 174.901 176.117 -0.693 0.000 0.991 48 I CA -0.472 60.567 61.300 -0.436 0.000 1.227 48 I CB 0.778 38.552 38.000 -0.377 0.000 1.366 48 I HN 0.338 nan 8.210 nan 0.000 0.466 49 F N 4.126 123.979 119.950 -0.162 0.000 2.415 49 F HA 0.717 5.244 4.527 0.000 0.000 0.348 49 F C 0.793 176.377 175.800 -0.360 0.000 1.119 49 F CA -0.279 57.629 58.000 -0.153 0.000 1.069 49 F CB 1.764 40.804 39.000 0.067 0.000 1.124 49 F HN 0.449 nan 8.300 nan 0.000 0.472 50 G N 0.586 109.189 108.800 -0.329 0.000 2.721 50 G HA2 0.832 4.792 3.960 0.000 0.000 0.296 50 G HA3 0.832 4.792 3.960 0.000 0.000 0.296 50 G C -2.054 172.951 174.900 0.175 0.000 1.383 50 G CA -0.573 44.391 45.100 -0.226 0.000 0.788 50 G HN 0.871 nan 8.290 nan 0.000 0.500 51 A N -1.903 121.105 122.820 0.313 0.000 2.593 51 A HA 1.005 5.326 4.320 0.000 0.000 0.290 51 A C -0.111 177.600 177.584 0.211 0.000 1.126 51 A CA 0.043 52.256 52.037 0.293 0.000 0.695 51 A CB 1.546 20.628 19.000 0.135 0.000 1.290 51 A HN 2.099 nan 8.150 nan 0.000 0.414 52 G N -1.759 107.106 108.800 0.109 0.000 2.798 52 G HA2 0.807 4.767 3.960 0.000 0.000 0.286 52 G HA3 0.807 4.767 3.960 0.000 0.000 0.286 52 G C -0.286 174.441 174.900 -0.287 0.000 1.389 52 G CA -0.143 44.842 45.100 -0.192 0.000 0.894 52 G HN 1.714 nan 8.290 nan 0.000 0.488 53 G N -1.480 107.237 108.800 -0.139 0.000 2.749 53 G HA2 0.770 4.730 3.960 0.000 0.000 0.300 53 G HA3 0.770 4.730 3.960 0.000 0.000 0.300 53 G C -0.987 174.114 174.900 0.334 0.000 1.352 53 G CA 0.307 45.467 45.100 0.100 0.000 0.789 53 G HN 1.816 nan 8.290 nan 0.000 0.509 54 S N -1.735 114.085 115.700 0.199 0.000 2.584 54 S HA 0.587 5.057 4.470 0.000 0.000 0.280 54 S C 1.077 175.660 174.600 -0.027 0.000 1.162 54 S CA 0.831 59.036 58.200 0.007 0.000 0.951 54 S CB 1.213 64.113 63.200 -0.499 0.000 1.108 54 S HN 2.349 nan 8.310 nan 0.000 0.464 55 A N 3.158 126.020 122.820 0.071 0.000 1.865 55 A HA -0.276 4.044 4.320 0.000 0.000 0.244 55 A C 1.725 179.307 177.584 -0.004 0.000 1.984 55 A CA 2.740 54.838 52.037 0.102 0.000 0.785 55 A CB -2.028 17.087 19.000 0.191 0.000 0.849 55 A HN 1.521 nan 8.150 nan 0.000 0.501 56 Y N 0.415 120.640 120.300 -0.125 0.000 2.242 56 Y HA -0.139 4.411 4.550 0.000 0.000 0.291 56 Y C 2.581 178.293 175.900 -0.313 0.000 1.137 56 Y CA 2.228 60.225 58.100 -0.172 0.000 1.181 56 Y CB -0.267 38.136 38.460 -0.095 0.000 0.989 56 Y HN 0.537 nan 8.280 nan 0.000 0.527 57 Q N -2.272 117.285 119.800 -0.403 0.000 2.432 57 Q HA -0.055 4.286 4.340 0.000 0.000 0.205 57 Q C 1.698 177.548 176.000 -0.250 0.000 0.945 57 Q CA 0.983 56.527 55.803 -0.433 0.000 0.924 57 Q CB 0.174 28.602 28.738 -0.517 0.000 1.016 57 Q HN 0.484 nan 8.270 nan 0.000 0.503 58 C N -1.061 118.116 119.300 -0.205 0.000 2.485 58 C HA 0.097 4.557 4.460 0.000 0.000 0.445 58 C C 2.083 176.957 174.990 -0.194 0.000 1.404 58 C CA -0.238 58.703 59.018 -0.128 0.000 2.577 58 C CB -0.058 27.692 27.740 0.017 0.000 2.780 58 C HN 0.448 nan 8.230 nan 0.000 0.574 59 E N 1.239 121.334 120.200 -0.175 0.000 2.110 59 E HA 0.134 4.484 4.350 0.000 0.000 0.193 59 E C 1.483 177.902 176.600 -0.302 0.000 0.988 59 E CA 1.107 57.398 56.400 -0.182 0.000 0.804 59 E CB -0.336 29.279 29.700 -0.141 0.000 0.745 59 E HN 0.652 nan 8.360 nan 0.000 0.458 60 G N 0.738 109.318 108.800 -0.366 0.000 2.622 60 G HA2 -0.248 3.712 3.960 0.000 0.000 0.272 60 G HA3 -0.248 3.712 3.960 0.000 0.000 0.272 60 G C 0.421 175.083 174.900 -0.397 0.000 1.308 60 G CA 0.443 45.316 45.100 -0.379 0.000 0.919 60 G HN 1.030 nan 8.290 nan 0.000 0.565 61 A N -2.914 119.696 122.820 -0.351 0.000 2.800 61 A HA -0.031 4.289 4.320 0.000 0.000 0.292 61 A C 1.114 178.453 177.584 -0.409 0.000 1.474 61 A CA 2.040 53.808 52.037 -0.448 0.000 0.744 61 A CB -2.196 16.312 19.000 -0.819 0.000 1.044 61 A HN 2.587 nan 8.150 nan 0.000 0.489 62 Y N -0.029 120.097 120.300 -0.290 0.000 2.315 62 Y HA -0.140 4.410 4.550 0.001 0.000 0.288 62 Y C 1.136 176.950 175.900 -0.142 0.000 1.154 62 Y CA 1.774 59.769 58.100 -0.174 0.000 1.229 62 Y CB -0.474 37.946 38.460 -0.067 0.000 0.980 62 Y HN 0.736 nan 8.280 nan 0.000 0.540 63 N N -0.822 117.309 118.700 -0.948 0.000 2.351 63 N HA 0.251 4.991 4.740 0.000 0.000 0.254 63 N C -0.915 174.332 175.510 -0.439 0.000 1.241 63 N CA -0.495 52.045 53.050 -0.849 0.000 0.883 63 N CB 0.479 38.198 38.487 -1.280 0.000 1.202 63 N HN 0.358 nan 8.380 nan 0.000 0.512 64 E N -0.541 119.432 120.200 -0.379 0.000 2.336 64 E HA 0.411 4.761 4.350 0.000 0.000 0.267 64 E C 0.101 176.554 176.600 -0.245 0.000 0.906 64 E CA -1.062 55.189 56.400 -0.249 0.000 0.781 64 E CB 1.815 31.380 29.700 -0.226 0.000 1.261 64 E HN 0.237 nan 8.360 nan 0.000 0.436 65 G N 1.927 110.677 108.800 -0.083 0.000 2.258 65 G HA2 -0.405 3.556 3.960 0.000 0.000 0.274 65 G HA3 -0.405 3.556 3.960 0.000 0.000 0.274 65 G C 0.263 175.148 174.900 -0.025 0.000 1.021 65 G CA 1.038 46.141 45.100 0.004 0.000 0.798 65 G HN 0.900 nan 8.290 nan 0.000 0.507 66 N N -2.203 116.460 118.700 -0.061 0.000 2.829 66 N HA -0.192 4.548 4.740 0.000 0.000 0.250 66 N C 0.669 176.148 175.510 -0.051 0.000 1.090 66 N CA 1.130 54.155 53.050 -0.042 0.000 0.781 66 N CB -0.458 38.033 38.487 0.006 0.000 1.124 66 N HN 0.956 nan 8.380 nan 0.000 0.559 67 R N 0.923 121.363 120.500 -0.100 0.000 2.491 67 R HA 0.381 4.721 4.340 0.000 0.000 0.283 67 R C 0.459 176.724 176.300 -0.059 0.000 1.072 67 R CA 0.324 56.380 56.100 -0.074 0.000 1.048 67 R CB 0.400 30.624 30.300 -0.127 0.000 0.983 67 R HN 0.149 nan 8.270 nan 0.000 0.450 68 G N 4.931 113.712 108.800 -0.032 0.000 2.372 68 G HA2 0.290 4.250 3.960 0.000 0.000 0.283 68 G HA3 0.290 4.250 3.960 0.000 0.000 0.283 68 G C -2.343 172.559 174.900 0.003 0.000 1.177 68 G CA -1.340 43.740 45.100 -0.033 0.000 0.842 68 G HN 0.528 nan 8.290 nan 0.000 0.503 69 P HA 0.040 nan 4.420 nan 0.000 0.264 69 P C 0.363 177.694 177.300 0.053 0.000 1.183 69 P CA 0.084 63.237 63.100 0.088 0.000 0.763 69 P CB 1.035 32.781 31.700 0.076 0.000 0.807 70 S N 2.463 118.220 115.700 0.095 0.000 2.713 70 S HA 0.305 4.776 4.470 0.000 0.000 0.283 70 S C 1.650 176.286 174.600 0.060 0.000 1.161 70 S CA -0.792 57.456 58.200 0.080 0.000 0.999 70 S CB 0.486 63.765 63.200 0.133 0.000 1.039 70 S HN 0.505 nan 8.310 nan 0.000 0.548 71 I N -2.644 117.975 120.570 0.081 0.000 2.423 71 I HA -0.031 4.140 4.170 0.000 0.000 0.254 71 I C 1.648 177.720 176.117 -0.075 0.000 1.151 71 I CA 1.095 62.409 61.300 0.023 0.000 1.421 71 I CB -0.434 37.605 38.000 0.066 0.000 1.079 71 I HN 0.646 nan 8.210 nan 0.000 0.431 72 W N 2.368 123.593 121.300 -0.124 0.000 2.467 72 W HA -0.074 4.586 4.660 0.000 0.000 0.275 72 W C 1.952 178.253 176.519 -0.364 0.000 1.239 72 W CA 1.479 58.625 57.345 -0.332 0.000 1.266 72 W CB -0.169 28.865 29.460 -0.709 0.000 1.112 72 W HN 0.242 nan 8.180 nan 0.000 0.576 73 D N -0.939 119.421 120.400 -0.066 0.000 2.075 73 D HA -0.184 4.456 4.640 0.000 0.000 0.196 73 D C 2.137 178.454 176.300 0.030 0.000 0.985 73 D CA 2.460 56.495 54.000 0.058 0.000 0.834 73 D CB -1.020 39.850 40.800 0.117 0.000 0.987 73 D HN -0.117 nan 8.370 nan 0.000 0.452 74 T N 0.617 115.181 114.554 0.016 0.000 2.649 74 T HA -0.283 4.067 4.350 0.000 0.000 0.268 74 T C 1.668 176.353 174.700 -0.026 0.000 1.036 74 T CA 1.306 63.401 62.100 -0.009 0.000 1.157 74 T CB -0.735 68.127 68.868 -0.010 0.000 0.861 74 T HN 0.097 nan 8.240 nan 0.000 0.445 75 F N 1.475 121.303 119.950 -0.204 0.000 2.025 75 F HA -0.203 4.325 4.527 0.000 0.000 0.297 75 F C 2.806 178.521 175.800 -0.141 0.000 1.132 75 F CA 2.051 59.892 58.000 -0.265 0.000 1.191 75 F CB -0.921 37.739 39.000 -0.566 0.000 0.963 75 F HN 0.104 nan 8.300 nan 0.000 0.481 76 T N -0.975 113.642 114.554 0.105 0.000 3.051 76 T HA -0.103 4.248 4.350 0.000 0.000 0.269 76 T C 1.650 176.350 174.700 -0.001 0.000 1.127 76 T CA 1.475 63.651 62.100 0.126 0.000 1.107 76 T CB -0.115 68.951 68.868 0.329 0.000 0.898 76 T HN 0.490 nan 8.240 nan 0.000 0.517 77 Q N -0.745 119.025 119.800 -0.050 0.000 2.481 77 Q HA 0.220 4.560 4.340 0.000 0.000 0.219 77 Q C 2.561 178.512 176.000 -0.082 0.000 0.920 77 Q CA 0.111 55.877 55.803 -0.062 0.000 0.915 77 Q CB 0.320 29.019 28.738 -0.064 0.000 1.057 77 Q HN 0.355 nan 8.270 nan 0.000 0.581 78 R N 0.069 120.502 120.500 -0.111 0.000 2.161 78 R HA 0.140 4.480 4.340 0.000 0.000 0.213 78 R C 0.531 176.721 176.300 -0.183 0.000 1.055 78 R CA 0.671 56.697 56.100 -0.124 0.000 0.996 78 R CB 0.270 30.502 30.300 -0.114 0.000 0.901 78 R HN -0.088 nan 8.270 nan 0.000 0.456 79 S N 1.725 117.248 115.700 -0.294 0.000 2.256 79 S HA 0.203 4.673 4.470 0.000 0.000 0.210 79 S C -1.971 172.433 174.600 -0.327 0.000 1.329 79 S CA -0.974 56.992 58.200 -0.391 0.000 1.267 79 S CB 1.300 64.061 63.200 -0.732 0.000 1.086 79 S HN 0.099 nan 8.310 nan 0.000 0.468 80 P HA 0.053 nan 4.420 nan 0.000 0.229 80 P C 1.041 178.324 177.300 -0.029 0.000 1.160 80 P CA 0.460 63.524 63.100 -0.060 0.000 0.777 80 P CB 0.105 31.794 31.700 -0.019 0.000 0.814 81 A N 0.271 123.053 122.820 -0.064 0.000 2.206 81 A HA -0.016 4.304 4.320 0.000 0.000 0.211 81 A C 1.786 179.362 177.584 -0.013 0.000 1.158 81 A CA 0.790 52.811 52.037 -0.027 0.000 0.761 81 A CB -0.550 18.427 19.000 -0.037 0.000 0.801 81 A HN 0.028 nan 8.150 nan 0.000 0.473 82 K N -0.081 120.291 120.400 -0.047 0.000 2.387 82 K HA 0.244 4.565 4.320 0.000 0.000 0.198 82 K C -0.305 176.400 176.600 0.176 0.000 1.022 82 K CA 0.090 56.396 56.287 0.032 0.000 1.128 82 K CB 0.375 32.831 32.500 -0.074 0.000 0.853 82 K HN 0.312 nan 8.250 nan 0.000 0.523 83 I N 0.708 121.369 120.570 0.151 0.000 2.404 83 I HA 0.091 4.261 4.170 0.000 0.000 0.293 83 I C 1.885 178.090 176.117 0.146 0.000 0.992 83 I CA -0.483 60.945 61.300 0.213 0.000 1.149 83 I CB 1.513 39.663 38.000 0.251 0.000 1.315 83 I HN -0.064 nan 8.210 nan 0.000 0.446 84 S N 4.088 119.869 115.700 0.135 0.000 2.368 84 S HA -0.213 4.258 4.470 0.000 0.000 0.226 84 S C 1.128 175.791 174.600 0.105 0.000 1.044 84 S CA 2.437 60.702 58.200 0.110 0.000 1.062 84 S CB -0.053 63.209 63.200 0.103 0.000 0.931 84 S HN 0.783 nan 8.310 nan 0.000 0.440 85 D N -1.829 118.640 120.400 0.115 0.000 2.433 85 D HA 0.283 4.924 4.640 0.000 0.000 0.211 85 D C 1.188 177.568 176.300 0.132 0.000 1.114 85 D CA 0.818 54.892 54.000 0.123 0.000 0.837 85 D CB -0.313 40.575 40.800 0.147 0.000 0.984 85 D HN 0.616 nan 8.370 nan 0.000 0.505 86 G N 0.633 109.515 108.800 0.137 0.000 2.157 86 G HA2 -0.277 3.683 3.960 0.000 0.000 0.248 86 G HA3 -0.277 3.683 3.960 0.000 0.000 0.248 86 G C 0.452 175.451 174.900 0.166 0.000 0.979 86 G CA 0.463 45.639 45.100 0.127 0.000 0.650 86 G HN 0.771 nan 8.290 nan 0.000 0.529 87 S N -0.213 115.637 115.700 0.250 0.000 2.671 87 S HA 0.801 5.271 4.470 0.000 0.000 0.272 87 S C -0.048 174.759 174.600 0.345 0.000 1.174 87 S CA 0.368 58.764 58.200 0.326 0.000 1.004 87 S CB 1.687 65.190 63.200 0.506 0.000 1.077 87 S HN 1.660 nan 8.310 nan 0.000 0.553 88 N N -2.494 116.320 118.700 0.189 0.000 2.823 88 N HA 0.459 5.199 4.740 0.000 0.000 0.251 88 N C -0.163 174.939 175.510 -0.679 0.000 1.392 88 N CA -0.603 52.331 53.050 -0.193 0.000 0.864 88 N CB 0.550 38.990 38.487 -0.077 0.000 1.481 88 N HN 0.702 nan 8.380 nan 0.000 0.508 89 G N -0.460 107.739 108.800 -1.002 0.000 3.327 89 G HA2 -0.038 3.923 3.960 0.000 0.000 0.240 89 G HA3 -0.038 3.923 3.960 0.000 0.000 0.240 89 G C 0.190 174.620 174.900 -0.783 0.000 1.222 89 G CA -0.273 44.066 45.100 -1.269 0.000 0.871 89 G HN 0.544 nan 8.290 nan 0.000 0.525 90 N N 1.100 119.532 118.700 -0.446 0.000 2.036 90 N HA -0.133 4.607 4.740 0.000 0.000 0.195 90 N C 2.099 177.547 175.510 -0.103 0.000 1.037 90 N CA 1.351 54.256 53.050 -0.242 0.000 0.855 90 N CB -0.091 38.251 38.487 -0.240 0.000 1.033 90 N HN 0.376 nan 8.380 nan 0.000 0.423 91 Q N -0.567 119.146 119.800 -0.146 0.000 2.396 91 Q HA 0.475 4.815 4.340 0.000 0.000 0.220 91 Q C 0.983 176.775 176.000 -0.347 0.000 0.900 91 Q CA 0.514 56.190 55.803 -0.212 0.000 0.925 91 Q CB 0.362 29.070 28.738 -0.051 0.000 1.065 91 Q HN 0.332 nan 8.270 nan 0.000 0.535 92 A N 1.265 123.929 122.820 -0.261 0.000 5.308 92 A HA -0.314 4.007 4.320 0.000 0.000 0.321 92 A C 0.964 178.427 177.584 -0.201 0.000 1.849 92 A CA 2.008 53.922 52.037 -0.203 0.000 0.713 92 A CB -1.747 17.031 19.000 -0.369 0.000 1.360 92 A HN 0.690 nan 8.150 nan 0.000 0.384 93 I N -2.758 117.647 120.570 -0.275 0.000 4.009 93 I HA 0.453 4.623 4.170 0.000 0.000 0.331 93 I C 0.481 176.249 176.117 -0.581 0.000 1.462 93 I CA 1.006 62.106 61.300 -0.333 0.000 1.117 93 I CB -0.063 37.851 38.000 -0.143 0.000 1.091 93 I HN 0.798 nan 8.210 nan 0.000 0.410 94 N N 0.406 118.728 118.700 -0.629 0.000 2.776 94 N HA -0.197 4.543 4.740 0.000 0.000 0.250 94 N C 0.935 176.262 175.510 -0.306 0.000 1.112 94 N CA 0.459 53.166 53.050 -0.573 0.000 0.733 94 N CB -0.947 37.016 38.487 -0.873 0.000 1.097 94 N HN 0.631 nan 8.380 nan 0.000 0.558 95 C N -0.484 118.670 119.300 -0.242 0.000 2.409 95 C HA -0.142 4.318 4.460 0.000 0.000 0.288 95 C C 2.072 177.077 174.990 0.026 0.000 1.395 95 C CA 0.930 59.889 59.018 -0.099 0.000 1.792 95 C CB -1.682 26.029 27.740 -0.048 0.000 1.847 95 C HN 0.665 nan 8.230 nan 0.000 0.534 96 Y N -0.220 119.912 120.300 -0.281 0.000 2.516 96 Y HA -0.061 4.489 4.550 0.000 0.000 0.291 96 Y C 2.430 178.219 175.900 -0.185 0.000 1.131 96 Y CA 1.505 59.312 58.100 -0.487 0.000 1.281 96 Y CB -0.330 37.635 38.460 -0.826 0.000 1.013 96 Y HN 0.420 nan 8.280 nan 0.000 0.554 97 H N -1.253 117.815 119.070 -0.003 0.000 2.681 97 H HA 0.275 4.832 4.556 0.000 0.000 0.268 97 H C 0.980 176.322 175.328 0.023 0.000 0.967 97 H CA 0.853 56.899 56.048 -0.003 0.000 1.233 97 H CB 0.133 29.898 29.762 0.004 0.000 1.445 97 H HN 0.362 nan 8.280 nan 0.000 0.494 98 M N 1.092 120.777 119.600 0.142 0.000 2.637 98 M HA 0.105 4.585 4.480 0.000 0.000 0.286 98 M C 1.053 177.375 176.300 0.036 0.000 1.246 98 M CA -0.351 54.969 55.300 0.034 0.000 0.978 98 M CB 0.048 32.633 32.600 -0.024 0.000 1.417 98 M HN 0.153 nan 8.290 nan 0.000 0.487 99 Y N 0.128 120.475 120.300 0.078 0.000 2.145 99 Y HA -0.072 4.478 4.550 0.000 0.000 0.286 99 Y C 1.882 177.827 175.900 0.075 0.000 1.145 99 Y CA 1.276 59.463 58.100 0.145 0.000 1.148 99 Y CB -0.867 37.766 38.460 0.287 0.000 0.981 99 Y HN 0.006 nan 8.280 nan 0.000 0.507 100 K N 0.542 120.542 120.400 -0.667 0.000 2.074 100 K HA -0.261 4.059 4.320 0.000 0.000 0.209 100 K C 2.207 178.702 176.600 -0.176 0.000 1.048 100 K CA 2.044 58.065 56.287 -0.443 0.000 0.926 100 K CB -0.278 31.898 32.500 -0.540 0.000 0.713 100 K HN 0.633 nan 8.250 nan 0.000 0.444 101 E N 0.781 120.899 120.200 -0.136 0.000 2.031 101 E HA -0.229 4.121 4.350 0.000 0.000 0.193 101 E C 1.298 177.911 176.600 0.023 0.000 0.994 101 E CA 1.784 58.153 56.400 -0.051 0.000 0.800 101 E CB 0.065 29.737 29.700 -0.045 0.000 0.752 101 E HN 0.231 nan 8.360 nan 0.000 0.447 102 D N 0.718 121.163 120.400 0.075 0.000 2.149 102 D HA -0.177 4.463 4.640 0.000 0.000 0.198 102 D C 2.021 178.450 176.300 0.215 0.000 0.990 102 D CA 1.204 55.357 54.000 0.255 0.000 0.839 102 D CB -0.257 40.735 40.800 0.320 0.000 0.948 102 D HN 0.399 nan 8.370 nan 0.000 0.460 103 I N 0.297 120.916 120.570 0.082 0.000 2.546 103 I HA -0.139 4.031 4.170 0.000 0.000 0.255 103 I C 2.312 178.422 176.117 -0.011 0.000 1.163 103 I CA 0.592 61.881 61.300 -0.018 0.000 1.457 103 I CB -0.442 37.496 38.000 -0.104 0.000 1.092 103 I HN -0.034 nan 8.210 nan 0.000 0.434 104 K N 1.731 122.132 120.400 0.002 0.000 1.991 104 K HA -0.177 4.144 4.320 0.000 0.000 0.212 104 K C 2.169 178.789 176.600 0.033 0.000 1.049 104 K CA 1.568 57.853 56.287 -0.002 0.000 0.932 104 K CB 0.003 32.496 32.500 -0.011 0.000 0.717 104 K HN 0.205 nan 8.250 nan 0.000 0.441 105 I N 1.239 121.861 120.570 0.086 0.000 2.264 105 I HA -0.307 3.864 4.170 0.000 0.000 0.248 105 I C 2.464 178.724 176.117 0.239 0.000 1.111 105 I CA 1.323 62.695 61.300 0.120 0.000 1.382 105 I CB -1.016 37.059 38.000 0.124 0.000 1.060 105 I HN 0.316 nan 8.210 nan 0.000 0.418 106 M N 0.518 120.287 119.600 0.281 0.000 2.073 106 M HA -0.262 4.218 4.480 0.000 0.000 0.258 106 M C 2.412 178.687 176.300 -0.042 0.000 1.070 106 M CA 1.958 57.307 55.300 0.081 0.000 1.103 106 M CB -0.649 31.880 32.600 -0.118 0.000 1.321 106 M HN 0.172 nan 8.290 nan 0.000 0.405 107 K N 0.428 120.805 120.400 -0.039 0.000 2.148 107 K HA -0.170 4.151 4.320 0.000 0.000 0.204 107 K C 1.868 178.438 176.600 -0.051 0.000 1.050 107 K CA 1.327 57.576 56.287 -0.064 0.000 0.942 107 K CB -0.002 32.463 32.500 -0.059 0.000 0.724 107 K HN 0.470 nan 8.250 nan 0.000 0.446 108 Q N -0.258 119.531 119.800 -0.018 0.000 2.030 108 Q HA -0.139 4.202 4.340 0.000 0.000 0.204 108 Q C 1.986 177.967 176.000 -0.031 0.000 0.986 108 Q CA 2.243 58.033 55.803 -0.022 0.000 0.843 108 Q CB -0.291 28.441 28.738 -0.010 0.000 0.904 108 Q HN 0.309 nan 8.270 nan 0.000 0.420 109 T N -0.731 113.826 114.554 0.006 0.000 2.849 109 T HA -0.073 4.277 4.350 0.000 0.000 0.270 109 T C 1.251 175.855 174.700 -0.160 0.000 1.066 109 T CA 1.240 63.327 62.100 -0.022 0.000 1.130 109 T CB -0.352 68.571 68.868 0.091 0.000 0.864 109 T HN 0.688 nan 8.240 nan 0.000 0.481 110 G N 0.630 109.332 108.800 -0.163 0.000 2.131 110 G HA2 -0.180 3.780 3.960 0.000 0.000 0.223 110 G HA3 -0.180 3.780 3.960 0.000 0.000 0.223 110 G C -0.102 174.650 174.900 -0.246 0.000 0.990 110 G CA -0.457 44.527 45.100 -0.195 0.000 0.671 110 G HN 0.389 nan 8.290 nan 0.000 0.521 111 L N 0.906 121.962 121.223 -0.278 0.000 2.559 111 L HA 0.163 4.503 4.340 0.000 0.000 0.282 111 L C 1.697 178.470 176.870 -0.161 0.000 1.232 111 L CA 1.028 55.703 54.840 -0.274 0.000 0.885 111 L CB 0.287 42.146 42.059 -0.333 0.000 1.131 111 L HN 0.456 nan 8.230 nan 0.000 0.498 112 E N 0.613 120.745 120.200 -0.114 0.000 2.170 112 E HA 0.023 4.373 4.350 0.000 0.000 0.191 112 E C 0.187 176.775 176.600 -0.020 0.000 0.981 112 E CA 0.457 56.823 56.400 -0.056 0.000 0.830 112 E CB 0.426 30.110 29.700 -0.027 0.000 0.775 112 E HN 0.524 nan 8.360 nan 0.000 0.470 113 S N -0.766 114.941 115.700 0.011 0.000 2.533 113 S HA 0.339 4.809 4.470 0.000 0.000 0.271 113 S C -2.001 172.748 174.600 0.250 0.000 1.143 113 S CA -0.736 57.542 58.200 0.129 0.000 0.891 113 S CB 0.971 64.286 63.200 0.192 0.000 1.105 113 S HN 0.170 nan 8.310 nan 0.000 0.468 114 Y N 3.300 123.650 120.300 0.083 0.000 2.409 114 Y HA 0.656 5.207 4.550 0.000 0.000 0.339 114 Y C -0.227 175.793 175.900 0.200 0.000 1.033 114 Y CA -0.780 57.389 58.100 0.115 0.000 1.094 114 Y CB 1.232 39.717 38.460 0.042 0.000 1.210 114 Y HN 0.656 nan 8.280 nan 0.000 0.456 115 R N 7.249 127.494 120.500 -0.424 0.000 2.288 115 R HA 0.396 4.736 4.340 0.000 0.000 0.326 115 R C -1.426 174.664 176.300 -0.351 0.000 0.959 115 R CA -0.523 55.377 56.100 -0.333 0.000 0.834 115 R CB 0.838 30.880 30.300 -0.430 0.000 1.157 115 R HN 0.678 nan 8.270 nan 0.000 0.470 116 F N -0.517 119.306 119.950 -0.212 0.000 2.679 116 F HA 0.766 5.294 4.527 0.000 0.000 0.341 116 F C -0.398 175.429 175.800 0.046 0.000 1.095 116 F CA -1.169 56.823 58.000 -0.014 0.000 1.004 116 F CB 1.541 40.689 39.000 0.248 0.000 1.388 116 F HN 0.311 nan 8.300 nan 0.000 0.505 117 S N 0.438 116.118 115.700 -0.032 0.000 2.548 117 S HA 0.688 5.159 4.470 0.000 0.000 0.286 117 S C -1.121 173.519 174.600 0.067 0.000 1.098 117 S CA -0.785 57.345 58.200 -0.118 0.000 0.930 117 S CB 1.588 64.813 63.200 0.042 0.000 1.070 117 S HN 0.710 nan 8.310 nan 0.000 0.480 118 I N 2.617 123.173 120.570 -0.024 0.000 2.371 118 I HA 0.228 4.399 4.170 0.000 0.000 0.290 118 I C 0.789 177.002 176.117 0.160 0.000 1.028 118 I CA -0.203 61.077 61.300 -0.034 0.000 1.345 118 I CB 1.500 39.362 38.000 -0.230 0.000 1.407 118 I HN 0.822 nan 8.210 nan 0.000 0.501 119 S N 7.205 123.071 115.700 0.277 0.000 2.507 119 S HA -0.078 4.392 4.470 0.000 0.000 0.299 119 S C 1.015 175.754 174.600 0.232 0.000 1.214 119 S CA -0.293 58.071 58.200 0.273 0.000 1.137 119 S CB 0.056 63.433 63.200 0.294 0.000 1.009 119 S HN 0.717 nan 8.310 nan 0.000 0.512 120 W N 4.998 126.280 121.300 -0.030 0.000 2.304 120 W HA -0.200 4.461 4.660 0.000 0.000 0.315 120 W C 2.116 178.460 176.519 -0.292 0.000 1.233 120 W CA 2.125 59.221 57.345 -0.415 0.000 1.261 120 W CB -1.304 27.943 29.460 -0.354 0.000 1.150 120 W HN 0.862 nan 8.180 nan 0.000 0.494 121 S N -0.237 115.531 115.700 0.113 0.000 2.701 121 S HA 0.048 4.518 4.470 0.000 0.000 0.220 121 S C 1.687 176.308 174.600 0.035 0.000 0.954 121 S CA 0.472 58.652 58.200 -0.033 0.000 0.936 121 S CB -0.159 63.007 63.200 -0.057 0.000 0.777 121 S HN 0.414 nan 8.310 nan 0.000 0.518 122 R N 0.819 121.388 120.500 0.115 0.000 2.282 122 R HA 0.171 4.511 4.340 0.000 0.000 0.195 122 R C 1.682 178.092 176.300 0.183 0.000 0.909 122 R CA 0.951 57.146 56.100 0.158 0.000 1.039 122 R CB 0.207 30.675 30.300 0.280 0.000 1.015 122 R HN 0.467 nan 8.270 nan 0.000 0.513 123 V N -1.973 118.022 119.914 0.136 0.000 2.788 123 V HA 0.286 4.406 4.120 0.000 0.000 0.241 123 V C 0.774 176.845 176.094 -0.040 0.000 1.083 123 V CA 0.362 62.727 62.300 0.109 0.000 1.103 123 V CB 0.108 32.033 31.823 0.171 0.000 0.800 123 V HN -0.029 nan 8.190 nan 0.000 0.476 124 L N 1.467 122.666 121.223 -0.041 0.000 2.408 124 L HA 0.462 4.802 4.340 0.000 0.000 0.257 124 L C -1.976 174.825 176.870 -0.114 0.000 1.053 124 L CA -1.497 53.287 54.840 -0.092 0.000 0.922 124 L CB 1.646 43.670 42.059 -0.058 0.000 1.261 124 L HN 0.051 nan 8.230 nan 0.000 0.458 125 P HA -0.141 nan 4.420 nan 0.000 0.216 125 P C 1.401 178.622 177.300 -0.131 0.000 1.150 125 P CA 1.027 64.076 63.100 -0.086 0.000 0.837 125 P CB 0.350 32.018 31.700 -0.053 0.000 0.786 126 G N -2.790 105.931 108.800 -0.132 0.000 3.088 126 G HA2 0.355 4.315 3.960 0.000 0.000 0.217 126 G HA3 0.355 4.315 3.960 0.000 0.000 0.217 126 G C 1.087 175.859 174.900 -0.214 0.000 1.159 126 G CA 0.467 45.479 45.100 -0.147 0.000 0.760 126 G HN 0.416 nan 8.290 nan 0.000 0.550 127 G N 0.574 109.196 108.800 -0.296 0.000 4.365 127 G HA2 -0.291 3.670 3.960 0.000 0.000 0.214 127 G HA3 -0.291 3.670 3.960 0.000 0.000 0.214 127 G C 0.860 175.654 174.900 -0.176 0.000 1.450 127 G CA 0.219 45.045 45.100 -0.456 0.000 0.937 127 G HN 0.731 nan 8.290 nan 0.000 0.625 128 R N -0.060 120.392 120.500 -0.080 0.000 2.584 128 R HA 0.745 5.085 4.340 0.000 0.000 0.253 128 R C 1.472 177.777 176.300 0.008 0.000 1.251 128 R CA 0.008 56.127 56.100 0.031 0.000 1.129 128 R CB 0.168 30.494 30.300 0.042 0.000 1.239 128 R HN 0.367 nan 8.270 nan 0.000 0.595 129 L N 0.386 121.623 121.223 0.024 0.000 2.416 129 L HA 0.224 4.565 4.340 0.000 0.000 0.216 129 L C 1.880 178.746 176.870 -0.007 0.000 1.098 129 L CA 1.254 56.094 54.840 -0.001 0.000 0.840 129 L CB -0.277 41.793 42.059 0.018 0.000 0.981 129 L HN 0.805 nan 8.230 nan 0.000 0.462 130 A N -0.047 122.774 122.820 0.001 0.000 1.933 130 A HA -0.143 4.177 4.320 0.000 0.000 0.218 130 A C 2.417 179.993 177.584 -0.013 0.000 1.175 130 A CA 1.577 53.613 52.037 -0.002 0.000 0.628 130 A CB -0.987 18.015 19.000 0.003 0.000 0.814 130 A HN 0.495 nan 8.150 nan 0.000 0.444 131 A N -1.412 121.392 122.820 -0.027 0.000 2.019 131 A HA 0.382 4.702 4.320 0.000 0.000 0.219 131 A C 1.603 179.166 177.584 -0.036 0.000 1.164 131 A CA 1.749 53.763 52.037 -0.039 0.000 0.644 131 A CB -1.080 17.882 19.000 -0.062 0.000 0.805 131 A HN 2.237 nan 8.150 nan 0.000 0.449 132 G N -2.688 106.089 108.800 -0.038 0.000 2.612 132 G HA2 0.209 4.169 3.960 0.000 0.000 0.686 132 G HA3 0.209 4.169 3.960 0.000 0.000 0.686 132 G C -0.441 174.420 174.900 -0.065 0.000 1.274 132 G CA -0.206 44.874 45.100 -0.033 0.000 0.849 132 G HN 1.553 nan 8.290 nan 0.000 0.595 133 V N 0.348 120.227 119.914 -0.058 0.000 2.394 133 V HA 0.728 4.848 4.120 0.000 0.000 0.282 133 V C 0.320 176.416 176.094 0.003 0.000 1.031 133 V CA -0.483 61.752 62.300 -0.108 0.000 0.881 133 V CB 1.426 33.100 31.823 -0.247 0.000 0.982 133 V HN 1.330 nan 8.190 nan 0.000 0.451 134 N N 5.610 124.323 118.700 0.022 0.000 2.415 134 N HA 0.255 4.995 4.740 0.000 0.000 0.246 134 N C 0.720 176.327 175.510 0.162 0.000 1.078 134 N CA 0.142 53.242 53.050 0.083 0.000 0.942 134 N CB 1.099 39.631 38.487 0.076 0.000 1.140 134 N HN 0.758 nan 8.380 nan 0.000 0.501 135 K N 2.039 122.537 120.400 0.164 0.000 2.057 135 K HA -0.120 4.200 4.320 0.000 0.000 0.207 135 K C 0.681 177.427 176.600 0.243 0.000 1.049 135 K CA 1.398 57.812 56.287 0.212 0.000 0.931 135 K CB 0.134 32.738 32.500 0.174 0.000 0.714 135 K HN 0.537 nan 8.250 nan 0.000 0.440 136 D N 0.044 120.567 120.400 0.205 0.000 2.149 136 D HA -0.173 4.467 4.640 0.000 0.000 0.194 136 D C 1.888 178.381 176.300 0.321 0.000 1.001 136 D CA 1.600 55.738 54.000 0.230 0.000 0.849 136 D CB -0.596 40.314 40.800 0.184 0.000 0.939 136 D HN 0.395 nan 8.370 nan 0.000 0.449 137 G N 0.794 109.796 108.800 0.337 0.000 2.453 137 G HA2 -0.229 3.731 3.960 0.000 0.000 0.215 137 G HA3 -0.229 3.731 3.960 0.000 0.000 0.215 137 G C 1.811 177.101 174.900 0.649 0.000 1.201 137 G CA 1.671 47.060 45.100 0.482 0.000 0.784 137 G HN 0.369 nan 8.290 nan 0.000 0.545 138 V N 0.132 120.395 119.914 0.582 0.000 2.720 138 V HA -0.045 4.076 4.120 0.000 0.000 0.256 138 V C 2.353 178.811 176.094 0.606 0.000 1.082 138 V CA 2.702 65.420 62.300 0.697 0.000 1.101 138 V CB -0.458 31.738 31.823 0.621 0.000 0.693 138 V HN 0.422 nan 8.190 nan 0.000 0.479 139 K N -0.267 120.412 120.400 0.465 0.000 2.001 139 K HA -0.166 4.155 4.320 0.000 0.000 0.208 139 K C 2.097 178.869 176.600 0.286 0.000 1.048 139 K CA 1.827 58.335 56.287 0.370 0.000 0.932 139 K CB -0.516 32.145 32.500 0.268 0.000 0.715 139 K HN 0.552 nan 8.250 nan 0.000 0.437 140 F N 0.790 120.782 119.950 0.071 0.000 2.043 140 F HA -0.362 4.165 4.527 0.000 0.000 0.297 140 F C 1.822 177.462 175.800 -0.266 0.000 1.118 140 F CA 1.906 59.769 58.000 -0.228 0.000 1.202 140 F CB -0.415 38.410 39.000 -0.291 0.000 0.965 140 F HN 0.108 nan 8.300 nan 0.000 0.482 141 Y N -0.276 119.902 120.300 -0.204 0.000 2.128 141 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 141 Y C 2.817 178.550 175.900 -0.277 0.000 1.154 141 Y CA 1.938 59.774 58.100 -0.440 0.000 1.149 141 Y CB -1.099 37.011 38.460 -0.583 0.000 0.976 141 Y HN 0.180 nan 8.280 nan 0.000 0.505 142 H N 0.040 119.192 119.070 0.137 0.000 2.319 142 H HA -0.163 4.393 4.556 0.001 0.000 0.299 142 H C 1.744 177.066 175.328 -0.010 0.000 1.092 142 H CA 1.800 57.944 56.048 0.159 0.000 1.302 142 H CB -0.485 29.425 29.762 0.247 0.000 1.373 142 H HN 0.346 nan 8.280 nan 0.000 0.497 143 D N -0.019 120.414 120.400 0.055 0.000 2.116 143 D HA -0.163 4.477 4.640 0.000 0.000 0.193 143 D C 2.185 178.356 176.300 -0.215 0.000 0.998 143 D CA 0.811 54.766 54.000 -0.075 0.000 0.836 143 D CB -0.788 39.929 40.800 -0.138 0.000 0.951 143 D HN 0.257 nan 8.370 nan 0.000 0.449 144 F N 1.305 120.835 119.950 -0.699 0.000 2.031 144 F HA -0.204 4.323 4.527 0.000 0.000 0.295 144 F C 2.219 177.777 175.800 -0.404 0.000 1.133 144 F CA 1.163 58.718 58.000 -0.743 0.000 1.188 144 F CB -0.096 38.166 39.000 -1.229 0.000 0.974 144 F HN -0.164 nan 8.300 nan 0.000 0.473 145 I N 0.958 121.353 120.570 -0.292 0.000 2.074 145 I HA -0.404 3.766 4.170 0.000 0.000 0.238 145 I C 2.093 178.103 176.117 -0.178 0.000 1.037 145 I CA 2.095 63.277 61.300 -0.196 0.000 1.301 145 I CB -1.641 36.386 38.000 0.045 0.000 1.016 145 I HN 0.239 nan 8.210 nan 0.000 0.400 146 D N 0.269 120.628 120.400 -0.067 0.000 2.158 146 D HA -0.225 4.415 4.640 0.000 0.000 0.197 146 D C 2.103 178.353 176.300 -0.082 0.000 0.995 146 D CA 1.404 55.380 54.000 -0.039 0.000 0.846 146 D CB -0.221 40.584 40.800 0.009 0.000 0.941 146 D HN 0.423 nan 8.370 nan 0.000 0.456 147 E N 0.433 120.559 120.200 -0.123 0.000 2.047 147 E HA -0.088 4.262 4.350 0.000 0.000 0.191 147 E C 2.231 178.710 176.600 -0.201 0.000 0.987 147 E CA 0.559 56.890 56.400 -0.114 0.000 0.799 147 E CB -0.305 29.393 29.700 -0.003 0.000 0.752 147 E HN 0.214 nan 8.360 nan 0.000 0.449 148 L N 0.135 121.145 121.223 -0.354 0.000 1.971 148 L HA -0.249 4.091 4.340 0.000 0.000 0.215 148 L C 2.596 179.368 176.870 -0.164 0.000 1.072 148 L CA 1.505 56.161 54.840 -0.307 0.000 0.758 148 L CB -0.725 41.101 42.059 -0.387 0.000 0.889 148 L HN 0.224 nan 8.230 nan 0.000 0.433 149 L N -0.288 120.858 121.223 -0.129 0.000 2.043 149 L HA -0.254 4.086 4.340 0.000 0.000 0.212 149 L C 2.772 179.604 176.870 -0.062 0.000 1.075 149 L CA 1.312 56.109 54.840 -0.072 0.000 0.752 149 L CB -0.953 41.078 42.059 -0.047 0.000 0.891 149 L HN 0.312 nan 8.230 nan 0.000 0.432 150 A N -0.165 122.615 122.820 -0.068 0.000 2.125 150 A HA -0.164 4.156 4.320 0.000 0.000 0.219 150 A C 1.685 179.235 177.584 -0.057 0.000 1.156 150 A CA 1.792 53.797 52.037 -0.053 0.000 0.671 150 A CB -0.605 18.367 19.000 -0.046 0.000 0.794 150 A HN 0.543 nan 8.150 nan 0.000 0.459 151 N N -1.816 116.840 118.700 -0.074 0.000 2.184 151 N HA 0.351 5.091 4.740 0.000 0.000 0.206 151 N C 0.739 176.209 175.510 -0.067 0.000 1.151 151 N CA 0.698 53.705 53.050 -0.071 0.000 0.878 151 N CB 0.762 39.198 38.487 -0.085 0.000 1.014 151 N HN 0.475 nan 8.380 nan 0.000 0.512 152 G N 0.865 109.629 108.800 -0.060 0.000 2.132 152 G HA2 -0.239 3.721 3.960 0.000 0.000 0.228 152 G HA3 -0.239 3.721 3.960 0.000 0.000 0.228 152 G C -0.232 174.638 174.900 -0.049 0.000 1.000 152 G CA -0.250 44.822 45.100 -0.048 0.000 0.693 152 G HN 0.237 nan 8.290 nan 0.000 0.515 153 I N 0.704 121.237 120.570 -0.062 0.000 2.378 153 I HA 0.342 4.513 4.170 0.000 0.000 0.291 153 I C 0.257 176.360 176.117 -0.024 0.000 0.992 153 I CA -1.025 60.242 61.300 -0.055 0.000 1.154 153 I CB 1.519 39.464 38.000 -0.091 0.000 1.315 153 I HN -0.186 nan 8.210 nan 0.000 0.448 154 K N 7.411 127.824 120.400 0.021 0.000 2.349 154 K HA 0.287 4.607 4.320 0.000 0.000 0.288 154 K C -2.391 174.264 176.600 0.091 0.000 1.058 154 K CA -1.544 54.780 56.287 0.062 0.000 0.953 154 K CB 0.679 33.240 32.500 0.100 0.000 0.997 154 K HN 0.253 nan 8.250 nan 0.000 0.477 155 P HA 0.044 nan 4.420 nan 0.000 0.276 155 P C -0.556 176.812 177.300 0.114 0.000 1.230 155 P CA -0.261 62.938 63.100 0.164 0.000 0.776 155 P CB 0.957 32.732 31.700 0.125 0.000 0.888 156 S N 2.493 118.262 115.700 0.116 0.000 2.721 156 S HA 0.328 4.799 4.470 0.000 0.000 0.264 156 S C -0.933 173.466 174.600 -0.335 0.000 1.161 156 S CA -0.568 57.550 58.200 -0.136 0.000 1.113 156 S CB 0.128 63.179 63.200 -0.248 0.000 1.079 156 S HN 0.110 nan 8.310 nan 0.000 0.479 157 V N 5.157 124.759 119.914 -0.519 0.000 2.334 157 V HA 0.362 4.482 4.120 0.000 0.000 0.267 157 V C 0.672 176.595 176.094 -0.285 0.000 1.040 157 V CA -0.475 61.414 62.300 -0.686 0.000 0.866 157 V CB 0.961 32.244 31.823 -0.899 0.000 1.019 157 V HN 0.824 nan 8.190 nan 0.000 0.468 158 T N 6.149 120.554 114.554 -0.247 0.000 2.870 158 T HA 0.274 4.624 4.350 0.000 0.000 0.300 158 T C 1.238 175.914 174.700 -0.040 0.000 0.989 158 T CA -0.036 62.016 62.100 -0.081 0.000 1.139 158 T CB 1.112 69.947 68.868 -0.055 0.000 0.920 158 T HN 0.452 nan 8.240 nan 0.000 0.537 159 L N 2.032 123.257 121.223 0.005 0.000 2.127 159 L HA 0.294 4.635 4.340 0.000 0.000 0.203 159 L C 0.385 177.371 176.870 0.194 0.000 1.080 159 L CA 0.881 55.682 54.840 -0.064 0.000 0.768 159 L CB 0.161 42.012 42.059 -0.347 0.000 0.924 159 L HN 0.547 nan 8.230 nan 0.000 0.444 160 F N -1.077 118.885 119.950 0.021 0.000 2.539 160 F HA 0.301 4.828 4.527 0.000 0.000 0.328 160 F C -0.191 175.656 175.800 0.077 0.000 1.148 160 F CA -0.693 57.379 58.000 0.121 0.000 0.940 160 F CB 0.867 39.852 39.000 -0.025 0.000 1.194 160 F HN -0.100 nan 8.300 nan 0.000 0.438 161 H N 6.816 125.540 119.070 -0.576 0.000 2.535 161 H HA 0.213 4.769 4.556 0.000 0.000 0.232 161 H C -0.683 174.109 175.328 -0.894 0.000 1.405 161 H CA -0.323 55.291 56.048 -0.724 0.000 1.224 161 H CB 0.102 29.576 29.762 -0.481 0.000 1.763 161 H HN 0.785 nan 8.280 nan 0.000 0.529 162 W N -0.143 120.434 121.300 -1.205 0.000 1.446 162 W HA -0.260 4.401 4.660 0.000 0.000 0.238 162 W C 0.017 176.498 176.519 -0.064 0.000 0.976 162 W CA 0.880 57.911 57.345 -0.523 0.000 0.404 162 W CB -2.061 27.438 29.460 0.064 0.000 1.980 162 W HN 0.603 nan 8.180 nan 0.000 1.274 163 D N 1.640 122.023 120.400 -0.028 0.000 2.801 163 D HA 0.333 4.974 4.640 0.000 0.000 0.232 163 D C 0.407 176.878 176.300 0.285 0.000 1.128 163 D CA -0.226 53.899 54.000 0.208 0.000 1.003 163 D CB -0.463 40.452 40.800 0.192 0.000 1.110 163 D HN 0.161 nan 8.370 nan 0.000 0.477 164 L N 0.961 122.476 121.223 0.488 0.000 2.455 164 L HA 0.299 4.639 4.340 0.000 0.000 0.272 164 L C -2.544 174.421 176.870 0.158 0.000 1.174 164 L CA -1.446 53.759 54.840 0.608 0.000 0.869 164 L CB 0.232 42.780 42.059 0.814 0.000 1.130 164 L HN -0.082 nan 8.230 nan 0.000 0.474 165 P HA 0.005 nan 4.420 nan 0.000 0.264 165 P C -0.135 177.053 177.300 -0.186 0.000 1.193 165 P CA 0.087 63.019 63.100 -0.280 0.000 0.763 165 P CB 0.654 31.975 31.700 -0.632 0.000 0.810 166 Q N 5.497 125.237 119.800 -0.099 0.000 2.062 166 Q HA -0.272 4.069 4.340 0.000 0.000 0.209 166 Q C 2.023 177.931 176.000 -0.152 0.000 0.996 166 Q CA 2.690 58.442 55.803 -0.085 0.000 0.859 166 Q CB -1.361 27.349 28.738 -0.047 0.000 0.920 166 Q HN 0.496 nan 8.270 nan 0.000 0.415 167 A N 0.128 122.839 122.820 -0.181 0.000 1.929 167 A HA -0.269 4.052 4.320 0.000 0.000 0.221 167 A C 2.160 179.566 177.584 -0.296 0.000 1.211 167 A CA 2.145 54.056 52.037 -0.210 0.000 0.657 167 A CB -1.061 17.812 19.000 -0.213 0.000 0.827 167 A HN 0.482 nan 8.150 nan 0.000 0.462 168 L N -1.796 119.189 121.223 -0.397 0.000 2.049 168 L HA -0.129 4.212 4.340 0.000 0.000 0.203 168 L C 2.611 179.150 176.870 -0.551 0.000 1.074 168 L CA 1.451 55.929 54.840 -0.603 0.000 0.749 168 L CB -0.760 40.932 42.059 -0.612 0.000 0.907 168 L HN 0.505 nan 8.230 nan 0.000 0.439 169 E N 1.038 121.067 120.200 -0.285 0.000 2.095 169 E HA -0.311 4.039 4.350 0.000 0.000 0.212 169 E C 1.685 178.193 176.600 -0.153 0.000 1.044 169 E CA 2.265 58.590 56.400 -0.125 0.000 0.857 169 E CB -0.228 29.460 29.700 -0.020 0.000 0.764 169 E HN 0.332 nan 8.360 nan 0.000 0.462 170 D N -0.210 120.091 120.400 -0.165 0.000 2.088 170 D HA -0.203 4.438 4.640 0.000 0.000 0.191 170 D C 1.908 178.117 176.300 -0.153 0.000 0.992 170 D CA 1.687 55.607 54.000 -0.133 0.000 0.831 170 D CB -0.635 40.096 40.800 -0.115 0.000 0.973 170 D HN 0.490 nan 8.370 nan 0.000 0.447 171 E N -0.531 119.526 120.200 -0.239 0.000 2.035 171 E HA -0.249 4.101 4.350 0.000 0.000 0.204 171 E C 1.200 177.751 176.600 -0.081 0.000 1.025 171 E CA 1.618 57.905 56.400 -0.189 0.000 0.835 171 E CB -0.198 29.355 29.700 -0.245 0.000 0.764 171 E HN 0.531 nan 8.360 nan 0.000 0.457 172 Y N -2.645 117.646 120.300 -0.016 0.000 2.682 172 Y HA 0.600 5.150 4.550 0.000 0.000 0.251 172 Y C 0.790 176.702 175.900 0.020 0.000 1.172 172 Y CA -0.435 57.666 58.100 0.003 0.000 1.186 172 Y CB 0.435 38.897 38.460 0.004 0.000 1.216 172 Y HN 0.226 nan 8.280 nan 0.000 0.540 173 G N -0.188 108.678 108.800 0.112 0.000 2.157 173 G HA2 0.028 3.989 3.960 0.000 0.000 0.248 173 G HA3 0.028 3.989 3.960 0.000 0.000 0.248 173 G C 1.229 176.252 174.900 0.206 0.000 0.979 173 G CA 0.384 45.572 45.100 0.147 0.000 0.650 173 G HN 1.501 nan 8.290 nan 0.000 0.529 174 G N -0.252 108.628 108.800 0.133 0.000 2.601 174 G HA2 -0.267 3.693 3.960 0.000 0.000 0.306 174 G HA3 -0.267 3.693 3.960 0.000 0.000 0.306 174 G C 0.796 175.796 174.900 0.168 0.000 1.172 174 G CA 0.971 46.141 45.100 0.116 0.000 0.966 174 G HN 1.037 nan 8.290 nan 0.000 0.542 175 F N 1.715 121.840 119.950 0.292 0.000 2.765 175 F HA 0.439 4.967 4.527 0.001 0.000 0.302 175 F C 2.349 178.215 175.800 0.110 0.000 1.111 175 F CA 0.311 58.406 58.000 0.157 0.000 1.359 175 F CB 0.177 39.215 39.000 0.063 0.000 1.097 175 F HN 0.175 nan 8.300 nan 0.000 0.577 176 L N -1.383 120.032 121.223 0.320 0.000 2.610 176 L HA 0.019 4.359 4.340 0.000 0.000 0.232 176 L C 0.887 177.871 176.870 0.190 0.000 1.149 176 L CA 0.468 55.453 54.840 0.242 0.000 0.872 176 L CB -0.315 41.899 42.059 0.258 0.000 0.992 176 L HN -0.011 nan 8.230 nan 0.000 0.447 177 S N -2.029 113.778 115.700 0.178 0.000 2.536 177 S HA 0.219 4.690 4.470 0.000 0.000 0.287 177 S C 0.447 175.054 174.600 0.012 0.000 1.101 177 S CA -0.659 57.589 58.200 0.080 0.000 0.950 177 S CB 1.241 64.446 63.200 0.007 0.000 1.056 177 S HN 0.287 nan 8.310 nan 0.000 0.481 178 H N 3.443 122.484 119.070 -0.048 0.000 2.561 178 H HA 0.225 4.781 4.556 0.000 0.000 0.278 178 H C 1.923 177.164 175.328 -0.146 0.000 1.014 178 H CA 1.176 57.199 56.048 -0.041 0.000 1.211 178 H CB 0.229 29.995 29.762 0.007 0.000 1.365 178 H HN 0.452 nan 8.280 nan 0.000 0.594 179 R N -0.306 119.977 120.500 -0.362 0.000 2.159 179 R HA -0.129 4.211 4.340 0.000 0.000 0.237 179 R C 1.962 177.953 176.300 -0.514 0.000 1.131 179 R CA 1.313 57.029 56.100 -0.641 0.000 0.982 179 R CB -0.329 29.142 30.300 -1.381 0.000 0.868 179 R HN 0.400 nan 8.270 nan 0.000 0.453 180 I N 0.431 120.780 120.570 -0.369 0.000 2.315 180 I HA -0.210 3.960 4.170 0.000 0.000 0.248 180 I C 2.047 178.164 176.117 -0.001 0.000 1.117 180 I CA 1.075 62.325 61.300 -0.083 0.000 1.404 180 I CB -0.050 37.756 38.000 -0.323 0.000 1.071 180 I HN -0.164 nan 8.210 nan 0.000 0.419 181 V N 0.540 120.365 119.914 -0.149 0.000 2.287 181 V HA -0.344 3.776 4.120 0.000 0.000 0.248 181 V C 2.204 178.312 176.094 0.023 0.000 1.053 181 V CA 2.472 64.721 62.300 -0.085 0.000 1.027 181 V CB -0.769 30.826 31.823 -0.380 0.000 0.646 181 V HN 0.499 nan 8.190 nan 0.000 0.447 182 D N -0.535 119.834 120.400 -0.052 0.000 2.117 182 D HA -0.166 4.474 4.640 0.000 0.000 0.198 182 D C 1.794 178.161 176.300 0.112 0.000 0.982 182 D CA 1.170 55.187 54.000 0.028 0.000 0.828 182 D CB -0.079 40.723 40.800 0.003 0.000 0.967 182 D HN 0.391 nan 8.370 nan 0.000 0.464 183 D N -0.779 119.730 120.400 0.181 0.000 2.178 183 D HA -0.136 4.505 4.640 0.000 0.000 0.202 183 D C 1.592 178.127 176.300 0.391 0.000 0.974 183 D CA 0.393 54.578 54.000 0.308 0.000 0.841 183 D CB -0.345 40.703 40.800 0.412 0.000 0.953 183 D HN 0.249 nan 8.370 nan 0.000 0.478 184 F N 0.685 120.751 119.950 0.193 0.000 2.293 184 F HA -0.164 4.364 4.527 0.001 0.000 0.300 184 F C 2.303 178.035 175.800 -0.113 0.000 1.086 184 F CA 0.571 58.560 58.000 -0.019 0.000 1.375 184 F CB -0.191 38.809 39.000 -0.001 0.000 1.045 184 F HN 0.005 nan 8.300 nan 0.000 0.516 185 C N 0.298 119.620 119.300 0.036 0.000 2.432 185 C HA -0.152 4.309 4.460 0.000 0.000 0.277 185 C C 2.909 177.823 174.990 -0.127 0.000 1.249 185 C CA 1.275 60.262 59.018 -0.053 0.000 1.725 185 C CB -0.996 26.766 27.740 0.036 0.000 2.028 185 C HN 0.408 nan 8.230 nan 0.000 0.477 186 E N -0.610 119.572 120.200 -0.029 0.000 2.051 186 E HA -0.188 4.162 4.350 0.000 0.000 0.192 186 E C 1.702 178.289 176.600 -0.021 0.000 0.991 186 E CA 1.481 57.889 56.400 0.013 0.000 0.799 186 E CB -0.812 28.945 29.700 0.094 0.000 0.748 186 E HN 0.890 nan 8.360 nan 0.000 0.449 187 Y N 0.685 120.810 120.300 -0.291 0.000 2.089 187 Y HA -0.258 4.293 4.550 0.000 0.000 0.282 187 Y C 2.274 177.764 175.900 -0.683 0.000 1.139 187 Y CA 1.593 59.402 58.100 -0.486 0.000 1.123 187 Y CB -0.179 37.683 38.460 -0.997 0.000 0.980 187 Y HN 0.058 nan 8.280 nan 0.000 0.493 188 A N 0.569 122.657 122.820 -1.221 0.000 1.884 188 A HA -0.352 3.969 4.320 0.000 0.000 0.219 188 A C 2.137 178.800 177.584 -1.535 0.000 1.197 188 A CA 2.307 53.373 52.037 -1.619 0.000 0.637 188 A CB -1.217 17.032 19.000 -1.252 0.000 0.827 188 A HN 0.737 nan 8.150 nan 0.000 0.450 189 E N -1.430 118.352 120.200 -0.696 0.000 2.038 189 E HA -0.225 4.125 4.350 0.000 0.000 0.195 189 E C 1.823 178.271 176.600 -0.253 0.000 1.000 189 E CA 1.442 57.653 56.400 -0.316 0.000 0.803 189 E CB -0.327 29.369 29.700 -0.006 0.000 0.750 189 E HN 0.572 nan 8.360 nan 0.000 0.448 190 F N 1.321 121.127 119.950 -0.241 0.000 2.043 190 F HA -0.372 4.155 4.527 0.000 0.000 0.297 190 F C 2.409 178.124 175.800 -0.142 0.000 1.118 190 F CA 2.088 60.032 58.000 -0.093 0.000 1.202 190 F CB -0.721 38.266 39.000 -0.022 0.000 0.965 190 F HN 0.206 nan 8.300 nan 0.000 0.482 191 C N 0.479 119.676 119.300 -0.171 0.000 2.386 191 C HA -0.230 4.230 4.460 0.000 0.000 0.279 191 C C 2.602 177.478 174.990 -0.190 0.000 1.208 191 C CA 1.089 60.038 59.018 -0.114 0.000 1.747 191 C CB -1.745 25.895 27.740 -0.167 0.000 2.046 191 C HN 0.550 nan 8.230 nan 0.000 0.453 192 F N 0.265 119.886 119.950 -0.548 0.000 2.085 192 F HA -0.239 4.289 4.527 0.000 0.000 0.299 192 F C 2.330 177.869 175.800 -0.436 0.000 1.096 192 F CA 1.479 59.071 58.000 -0.681 0.000 1.227 192 F CB -1.589 36.548 39.000 -1.437 0.000 0.983 192 F HN 0.538 nan 8.300 nan 0.000 0.482 193 W N 1.541 122.581 121.300 -0.432 0.000 2.355 193 W HA -0.243 4.417 4.660 0.000 0.000 0.309 193 W C 2.232 178.604 176.519 -0.246 0.000 1.206 193 W CA 2.020 59.297 57.345 -0.113 0.000 1.284 193 W CB -0.556 28.868 29.460 -0.061 0.000 1.145 193 W HN 0.152 nan 8.180 nan 0.000 0.502 194 E N 0.298 120.144 120.200 -0.590 0.000 2.047 194 E HA -0.172 4.178 4.350 0.000 0.000 0.191 194 E C 1.754 177.939 176.600 -0.692 0.000 0.987 194 E CA 2.153 57.986 56.400 -0.944 0.000 0.799 194 E CB -1.012 27.729 29.700 -1.598 0.000 0.752 194 E HN 0.252 nan 8.360 nan 0.000 0.449 195 F N -1.783 118.156 119.950 -0.018 0.000 2.712 195 F HA 0.412 4.940 4.527 0.001 0.000 0.297 195 F C 2.052 177.966 175.800 0.191 0.000 1.114 195 F CA 0.268 58.322 58.000 0.089 0.000 1.305 195 F CB -0.366 38.678 39.000 0.074 0.000 1.086 195 F HN 0.100 nan 8.300 nan 0.000 0.599 196 G N -0.105 108.962 108.800 0.444 0.000 2.498 196 G HA2 -0.213 3.747 3.960 0.000 0.000 0.219 196 G HA3 -0.213 3.747 3.960 0.000 0.000 0.219 196 G C 1.124 176.213 174.900 0.314 0.000 1.119 196 G CA 0.757 46.198 45.100 0.569 0.000 0.766 196 G HN 0.145 nan 8.290 nan 0.000 0.552 197 D N -0.121 120.383 120.400 0.173 0.000 2.397 197 D HA -0.037 4.603 4.640 0.000 0.000 0.219 197 D C 1.915 178.271 176.300 0.093 0.000 0.975 197 D CA 0.943 54.997 54.000 0.089 0.000 0.940 197 D CB 0.106 40.911 40.800 0.009 0.000 0.884 197 D HN 0.389 nan 8.370 nan 0.000 0.505 198 K N -0.903 119.574 120.400 0.127 0.000 2.608 198 K HA 0.140 4.461 4.320 0.000 0.000 0.209 198 K C -0.081 176.547 176.600 0.047 0.000 1.369 198 K CA -0.083 56.254 56.287 0.083 0.000 1.029 198 K CB 1.582 34.142 32.500 0.100 0.000 1.139 198 K HN 0.041 nan 8.250 nan 0.000 0.623 199 I N -0.954 119.636 120.570 0.032 0.000 2.433 199 I HA 0.405 4.576 4.170 0.000 0.000 0.292 199 I C -0.157 175.872 176.117 -0.145 0.000 1.001 199 I CA -0.494 60.734 61.300 -0.120 0.000 1.119 199 I CB 1.652 39.451 38.000 -0.336 0.000 1.289 199 I HN -0.117 nan 8.210 nan 0.000 0.438 200 K N 5.019 125.293 120.400 -0.210 0.000 2.399 200 K HA 0.227 4.547 4.320 0.000 0.000 0.204 200 K C -1.187 175.061 176.600 -0.588 0.000 1.023 200 K CA 0.044 56.146 56.287 -0.309 0.000 1.127 200 K CB 0.310 32.565 32.500 -0.408 0.000 0.856 200 K HN 0.617 nan 8.250 nan 0.000 0.514 201 Y N -0.217 119.954 120.300 -0.215 0.000 2.317 201 Y HA 0.256 4.807 4.550 0.001 0.000 0.325 201 Y C -0.893 174.840 175.900 -0.279 0.000 1.066 201 Y CA -1.157 56.835 58.100 -0.180 0.000 1.203 201 Y CB 0.712 39.017 38.460 -0.259 0.000 1.127 201 Y HN -0.029 nan 8.280 nan 0.000 0.451 202 W N 1.507 122.873 121.300 0.109 0.000 2.627 202 W HA 0.737 5.397 4.660 0.000 0.000 0.339 202 W C -0.293 176.261 176.519 0.058 0.000 1.058 202 W CA -0.616 56.727 57.345 -0.004 0.000 1.223 202 W CB 2.294 31.631 29.460 -0.205 0.000 1.389 202 W HN 0.185 nan 8.180 nan 0.000 0.541 203 T N 0.711 115.435 114.554 0.283 0.000 2.916 203 T HA 0.191 4.541 4.350 0.000 0.000 0.298 203 T C 0.857 175.614 174.700 0.096 0.000 1.031 203 T CA -0.425 61.752 62.100 0.129 0.000 0.993 203 T CB 1.572 70.477 68.868 0.062 0.000 1.045 203 T HN 0.545 nan 8.240 nan 0.000 0.454 204 T N 0.744 115.347 114.554 0.083 0.000 2.755 204 T HA 0.290 4.640 4.350 0.000 0.000 0.251 204 T C 0.303 174.884 174.700 -0.199 0.000 1.044 204 T CA 0.572 62.680 62.100 0.013 0.000 1.154 204 T CB -0.229 68.777 68.868 0.229 0.000 0.866 204 T HN 0.400 nan 8.240 nan 0.000 0.416 205 F N 1.804 121.789 119.950 0.058 0.000 2.482 205 F HA 0.490 5.018 4.527 0.001 0.000 0.331 205 F C 0.054 175.803 175.800 -0.084 0.000 1.115 205 F CA -1.342 56.652 58.000 -0.009 0.000 0.955 205 F CB 1.561 40.437 39.000 -0.206 0.000 1.136 205 F HN 0.168 nan 8.300 nan 0.000 0.452 206 N N 2.311 121.054 118.700 0.073 0.000 2.439 206 N HA 0.189 4.929 4.740 0.000 0.000 0.249 206 N C -0.744 174.802 175.510 0.060 0.000 1.003 206 N CA -0.093 52.871 53.050 -0.143 0.000 0.942 206 N CB 0.313 38.410 38.487 -0.649 0.000 1.115 206 N HN 0.718 nan 8.380 nan 0.000 0.505 207 E N 1.601 121.797 120.200 -0.006 0.000 2.252 207 E HA -0.160 4.190 4.350 0.000 0.000 0.218 207 E C -1.762 174.829 176.600 -0.015 0.000 1.253 207 E CA -0.172 56.253 56.400 0.042 0.000 0.705 207 E CB -0.334 29.511 29.700 0.242 0.000 1.172 207 E HN 0.684 nan 8.360 nan 0.000 0.369 208 P HA -0.257 nan 4.420 nan 0.000 0.219 208 P C 1.264 178.368 177.300 -0.326 0.000 1.146 208 P CA 1.502 64.372 63.100 -0.383 0.000 0.808 208 P CB -0.091 31.120 31.700 -0.814 0.000 0.779 209 H N 0.590 119.411 119.070 -0.414 0.000 2.289 209 H HA -0.111 4.445 4.556 0.000 0.000 0.296 209 H C 1.352 176.616 175.328 -0.108 0.000 1.091 209 H CA 2.586 58.622 56.048 -0.020 0.000 1.274 209 H CB -0.744 29.163 29.762 0.241 0.000 1.364 209 H HN 0.013 nan 8.280 nan 0.000 0.490 210 T N 1.250 115.711 114.554 -0.154 0.000 2.652 210 T HA -0.193 4.158 4.350 0.000 0.000 0.267 210 T C 1.820 176.168 174.700 -0.586 0.000 1.039 210 T CA 1.577 63.476 62.100 -0.334 0.000 1.153 210 T CB -0.928 67.824 68.868 -0.193 0.000 0.863 210 T HN 0.347 nan 8.240 nan 0.000 0.428 211 F N 2.310 121.761 119.950 -0.832 0.000 2.063 211 F HA -0.213 4.314 4.527 0.001 0.000 0.298 211 F C 2.428 177.927 175.800 -0.501 0.000 1.109 211 F CA 1.555 59.026 58.000 -0.881 0.000 1.212 211 F CB -0.673 37.914 39.000 -0.688 0.000 0.973 211 F HN 0.155 nan 8.300 nan 0.000 0.480 212 A N -0.726 121.778 122.820 -0.527 0.000 1.970 212 A HA 0.016 4.336 4.320 0.000 0.000 0.216 212 A C 2.223 179.515 177.584 -0.486 0.000 1.170 212 A CA 1.376 53.052 52.037 -0.602 0.000 0.645 212 A CB -1.122 17.532 19.000 -0.577 0.000 0.816 212 A HN 0.286 nan 8.150 nan 0.000 0.447 213 V N 0.784 120.370 119.914 -0.547 0.000 2.453 213 V HA -0.210 3.911 4.120 0.000 0.000 0.247 213 V C 2.017 177.871 176.094 -0.399 0.000 1.048 213 V CA 2.025 64.033 62.300 -0.486 0.000 1.049 213 V CB -0.866 30.611 31.823 -0.577 0.000 0.672 213 V HN 0.611 nan 8.190 nan 0.000 0.457 214 N N -0.054 118.337 118.700 -0.515 0.000 2.416 214 N HA -0.047 4.694 4.740 0.000 0.000 0.177 214 N C 1.819 177.060 175.510 -0.449 0.000 1.036 214 N CA 0.908 53.583 53.050 -0.624 0.000 0.901 214 N CB 0.055 37.830 38.487 -1.187 0.000 0.976 214 N HN 0.525 nan 8.380 nan 0.000 0.444 215 G N -0.254 108.325 108.800 -0.370 0.000 2.437 215 G HA2 -0.098 3.862 3.960 0.000 0.000 0.212 215 G HA3 -0.098 3.862 3.960 0.000 0.000 0.212 215 G C 0.715 175.512 174.900 -0.170 0.000 1.174 215 G CA 0.304 45.240 45.100 -0.274 0.000 0.811 215 G HN 0.340 nan 8.290 nan 0.000 0.537 216 Y N -0.376 119.706 120.300 -0.364 0.000 2.660 216 Y HA 0.578 5.128 4.550 0.000 0.000 0.254 216 Y C 1.755 177.524 175.900 -0.217 0.000 1.176 216 Y CA -0.137 57.810 58.100 -0.254 0.000 1.195 216 Y CB 0.923 39.245 38.460 -0.229 0.000 1.190 216 Y HN 0.310 nan 8.280 nan 0.000 0.535 217 A N -0.690 122.071 122.820 -0.097 0.000 1.773 217 A HA 0.218 4.538 4.320 0.000 0.000 0.210 217 A C 1.234 178.756 177.584 -0.103 0.000 1.775 217 A CA 0.069 52.048 52.037 -0.097 0.000 1.157 217 A CB -0.295 18.650 19.000 -0.092 0.000 1.119 217 A HN 0.303 nan 8.150 nan 0.000 0.501 218 L N -0.170 120.964 121.223 -0.148 0.000 2.307 218 L HA 0.254 4.594 4.340 0.000 0.000 0.211 218 L C 1.687 178.481 176.870 -0.127 0.000 1.099 218 L CA 0.966 55.717 54.840 -0.148 0.000 0.816 218 L CB 0.060 41.991 42.059 -0.214 0.000 0.952 218 L HN 0.658 nan 8.230 nan 0.000 0.455 219 G N 0.255 108.969 108.800 -0.142 0.000 2.198 219 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 219 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 219 G C 0.614 175.508 174.900 -0.010 0.000 1.025 219 G CA 0.527 45.573 45.100 -0.091 0.000 0.769 219 G HN 0.481 nan 8.290 nan 0.000 0.507 220 E N -1.558 118.588 120.200 -0.090 0.000 2.476 220 E HA 0.340 4.690 4.350 0.000 0.000 0.199 220 E C -0.126 176.634 176.600 0.268 0.000 1.021 220 E CA 0.113 56.529 56.400 0.026 0.000 0.907 220 E CB 0.473 30.043 29.700 -0.218 0.000 0.974 220 E HN 0.355 nan 8.360 nan 0.000 0.489 221 F N -0.064 119.584 119.950 -0.504 0.000 2.645 221 F HA 0.430 4.957 4.527 0.001 0.000 0.310 221 F C -0.287 174.595 175.800 -1.530 0.000 1.102 221 F CA -2.220 55.172 58.000 -1.013 0.000 0.952 221 F CB 0.676 39.398 39.000 -0.464 0.000 1.326 221 F HN -0.258 nan 8.300 nan 0.000 0.456 222 A N 2.767 124.363 122.820 -2.040 0.000 2.603 222 A HA 0.282 4.602 4.320 0.000 0.000 0.235 222 A C -1.919 175.301 177.584 -0.606 0.000 1.035 222 A CA -0.272 51.014 52.037 -1.251 0.000 0.755 222 A CB -0.567 17.655 19.000 -1.296 0.000 0.954 222 A HN 0.468 nan 8.150 nan 0.000 0.511 223 P HA 0.202 nan 4.420 nan 0.000 0.255 223 P C 0.632 177.848 177.300 -0.140 0.000 1.248 223 P CA 0.945 63.883 63.100 -0.270 0.000 0.807 223 P CB 0.314 31.849 31.700 -0.274 0.000 1.150 224 G N 0.251 108.905 108.800 -0.242 0.000 2.255 224 G HA2 -0.210 3.750 3.960 0.000 0.000 0.239 224 G HA3 -0.210 3.750 3.960 0.000 0.000 0.239 224 G C -0.220 174.617 174.900 -0.104 0.000 1.083 224 G CA -0.649 44.459 45.100 0.014 0.000 0.826 224 G HN 0.327 nan 8.290 nan 0.000 0.493 225 R N -1.241 119.104 120.500 -0.257 0.000 2.873 225 R HA 0.800 5.140 4.340 0.000 0.000 0.264 225 R C 1.373 177.573 176.300 -0.165 0.000 1.026 225 R CA -0.135 55.831 56.100 -0.223 0.000 1.002 225 R CB 1.600 31.708 30.300 -0.320 0.000 1.174 225 R HN 1.211 nan 8.270 nan 0.000 0.488 226 G N 0.264 108.998 108.800 -0.110 0.000 2.729 226 G HA2 -0.282 3.678 3.960 0.000 0.000 0.216 226 G HA3 -0.282 3.678 3.960 0.000 0.000 0.216 226 G C 0.573 175.432 174.900 -0.069 0.000 1.252 226 G CA -0.279 44.774 45.100 -0.078 0.000 0.751 226 G HN 0.907 nan 8.290 nan 0.000 0.527 227 G N 1.064 109.819 108.800 -0.075 0.000 2.732 227 G HA2 0.360 4.320 3.960 0.000 0.000 0.244 227 G HA3 0.360 4.320 3.960 0.000 0.000 0.244 227 G C 0.245 175.115 174.900 -0.050 0.000 1.226 227 G CA 0.515 45.578 45.100 -0.062 0.000 0.860 227 G HN 0.462 nan 8.290 nan 0.000 0.583 228 K N 0.168 120.542 120.400 -0.043 0.000 2.350 228 K HA 0.330 4.651 4.320 0.000 0.000 0.279 228 K C 1.367 177.946 176.600 -0.035 0.000 1.027 228 K CA 0.984 57.249 56.287 -0.037 0.000 0.969 228 K CB 0.667 33.147 32.500 -0.033 0.000 0.954 228 K HN 1.170 nan 8.250 nan 0.000 0.474 229 G N 3.453 112.232 108.800 -0.035 0.000 2.267 229 G HA2 -0.234 3.727 3.960 0.000 0.000 0.257 229 G HA3 -0.234 3.727 3.960 0.000 0.000 0.257 229 G C 0.252 175.126 174.900 -0.042 0.000 0.998 229 G CA 0.423 45.502 45.100 -0.036 0.000 0.620 229 G HN 0.660 nan 8.290 nan 0.000 0.529 230 D N 0.066 120.437 120.400 -0.047 0.000 2.393 230 D HA 0.355 4.995 4.640 0.000 0.000 0.246 230 D C 1.332 177.597 176.300 -0.058 0.000 1.275 230 D CA -0.279 53.687 54.000 -0.057 0.000 0.979 230 D CB 0.382 41.144 40.800 -0.063 0.000 1.101 230 D HN 0.178 nan 8.370 nan 0.000 0.505 231 E N -0.417 119.741 120.200 -0.070 0.000 2.364 231 E HA 0.078 4.428 4.350 0.000 0.000 0.196 231 E C 1.089 177.654 176.600 -0.059 0.000 0.990 231 E CA -0.010 56.352 56.400 -0.063 0.000 0.886 231 E CB 0.473 30.130 29.700 -0.071 0.000 0.866 231 E HN 0.473 nan 8.360 nan 0.000 0.493 232 G N 0.616 109.372 108.800 -0.073 0.000 2.735 232 G HA2 0.021 3.981 3.960 0.000 0.000 0.192 232 G HA3 0.021 3.981 3.960 0.000 0.000 0.192 232 G C -0.442 174.441 174.900 -0.028 0.000 1.547 232 G CA -0.066 45.001 45.100 -0.055 0.000 1.080 232 G HN 0.042 nan 8.290 nan 0.000 0.569 233 D N -1.073 119.319 120.400 -0.013 0.000 2.616 233 D HA 0.308 4.948 4.640 0.000 0.000 0.238 233 D C -2.125 174.168 176.300 -0.012 0.000 1.354 233 D CA -1.554 52.442 54.000 -0.008 0.000 0.970 233 D CB 2.134 42.938 40.800 0.007 0.000 1.369 233 D HN -0.056 nan 8.370 nan 0.000 0.585 234 P HA 0.099 nan 4.420 nan 0.000 0.229 234 P C 0.939 178.215 177.300 -0.041 0.000 1.160 234 P CA 0.398 63.472 63.100 -0.042 0.000 0.777 234 P CB 0.399 32.072 31.700 -0.046 0.000 0.814 235 A N -0.326 122.492 122.820 -0.002 0.000 1.930 235 A HA -0.062 4.258 4.320 0.000 0.000 0.215 235 A C 1.974 179.621 177.584 0.105 0.000 1.176 235 A CA 1.214 53.282 52.037 0.052 0.000 0.632 235 A CB -0.933 18.095 19.000 0.046 0.000 0.819 235 A HN 0.003 nan 8.150 nan 0.000 0.445 236 I N -0.467 120.143 120.570 0.066 0.000 2.499 236 I HA -0.026 4.144 4.170 0.000 0.000 0.243 236 I C 2.207 178.360 176.117 0.060 0.000 1.085 236 I CA 0.892 62.255 61.300 0.105 0.000 1.422 236 I CB -1.850 36.194 38.000 0.073 0.000 1.165 236 I HN 0.364 nan 8.210 nan 0.000 0.440 237 E N 1.353 121.569 120.200 0.027 0.000 2.065 237 E HA -0.223 4.128 4.350 0.000 0.000 0.201 237 E C -0.509 176.051 176.600 -0.067 0.000 1.016 237 E CA 1.808 58.236 56.400 0.046 0.000 0.818 237 E CB -1.393 28.401 29.700 0.157 0.000 0.749 237 E HN 0.342 nan 8.360 nan 0.000 0.453 238 P HA -0.229 nan 4.420 nan 0.000 0.214 238 P C 0.961 178.161 177.300 -0.167 0.000 1.172 238 P CA 1.589 64.497 63.100 -0.320 0.000 0.925 238 P CB -0.239 31.128 31.700 -0.555 0.000 0.793 239 Y N -1.143 119.226 120.300 0.114 0.000 2.241 239 Y HA -0.166 4.385 4.550 0.000 0.000 0.286 239 Y C 2.391 178.316 175.900 0.042 0.000 1.166 239 Y CA 0.628 58.802 58.100 0.124 0.000 1.203 239 Y CB -1.943 36.520 38.460 0.004 0.000 0.977 239 Y HN -0.178 nan 8.280 nan 0.000 0.529 240 V N -1.252 118.741 119.914 0.131 0.000 2.323 240 V HA -0.221 3.899 4.120 0.000 0.000 0.244 240 V C 2.283 178.428 176.094 0.086 0.000 1.041 240 V CA 1.397 63.765 62.300 0.113 0.000 1.025 240 V CB -0.954 30.925 31.823 0.093 0.000 0.656 240 V HN 0.229 nan 8.190 nan 0.000 0.451 241 V N 0.405 120.279 119.914 -0.067 0.000 2.223 241 V HA -0.311 3.809 4.120 0.000 0.000 0.244 241 V C 2.862 178.831 176.094 -0.209 0.000 1.045 241 V CA 2.823 65.003 62.300 -0.199 0.000 1.000 241 V CB -1.138 30.336 31.823 -0.582 0.000 0.635 241 V HN 0.739 nan 8.190 nan 0.000 0.445 242 T N -0.996 113.386 114.554 -0.288 0.000 2.737 242 T HA -0.360 3.990 4.350 0.000 0.000 0.269 242 T C 1.886 176.515 174.700 -0.119 0.000 1.040 242 T CA 2.377 64.251 62.100 -0.378 0.000 1.142 242 T CB -0.505 67.780 68.868 -0.971 0.000 0.861 242 T HN 0.683 nan 8.240 nan 0.000 0.456 243 H N 1.238 120.299 119.070 -0.015 0.000 2.352 243 H HA 0.004 4.560 4.556 0.001 0.000 0.299 243 H C 2.301 177.709 175.328 0.132 0.000 1.097 243 H CA 2.159 58.286 56.048 0.131 0.000 1.311 243 H CB -0.340 29.483 29.762 0.101 0.000 1.377 243 H HN 0.356 nan 8.280 nan 0.000 0.504 244 N N -0.325 118.429 118.700 0.090 0.000 2.250 244 N HA -0.086 4.654 4.740 0.000 0.000 0.181 244 N C 1.821 177.318 175.510 -0.021 0.000 1.017 244 N CA 0.847 53.951 53.050 0.091 0.000 0.866 244 N CB -0.116 38.499 38.487 0.213 0.000 0.985 244 N HN 0.273 nan 8.380 nan 0.000 0.429 245 I N 1.481 121.883 120.570 -0.279 0.000 2.127 245 I HA -0.219 3.952 4.170 0.000 0.000 0.241 245 I C 2.195 178.022 176.117 -0.484 0.000 1.075 245 I CA 0.914 61.736 61.300 -0.796 0.000 1.334 245 I CB -0.599 36.726 38.000 -1.124 0.000 1.040 245 I HN 0.074 nan 8.210 nan 0.000 0.405 246 L N -1.187 119.906 121.223 -0.217 0.000 2.046 246 L HA -0.228 4.112 4.340 0.000 0.000 0.208 246 L C 2.328 179.216 176.870 0.031 0.000 1.077 246 L CA 0.798 55.613 54.840 -0.043 0.000 0.747 246 L CB -0.570 41.511 42.059 0.037 0.000 0.896 246 L HN 0.218 nan 8.230 nan 0.000 0.432 247 L N -0.431 120.802 121.223 0.018 0.000 2.141 247 L HA -0.112 4.228 4.340 0.000 0.000 0.209 247 L C 2.607 179.540 176.870 0.105 0.000 1.094 247 L CA 1.867 56.750 54.840 0.072 0.000 0.763 247 L CB -1.299 40.830 42.059 0.117 0.000 0.908 247 L HN 0.179 nan 8.230 nan 0.000 0.437 248 A N -1.337 121.556 122.820 0.120 0.000 1.840 248 A HA -0.254 4.066 4.320 0.000 0.000 0.214 248 A C 2.251 180.034 177.584 0.331 0.000 1.198 248 A CA 1.424 53.597 52.037 0.225 0.000 0.608 248 A CB -0.950 18.189 19.000 0.232 0.000 0.839 248 A HN 0.542 nan 8.150 nan 0.000 0.443 249 H N 0.210 119.485 119.070 0.340 0.000 2.330 249 H HA -0.232 4.324 4.556 0.001 0.000 0.290 249 H C 2.060 177.496 175.328 0.180 0.000 1.111 249 H CA 2.547 58.790 56.048 0.325 0.000 1.226 249 H CB -0.010 29.880 29.762 0.213 0.000 1.355 249 H HN 0.377 nan 8.280 nan 0.000 0.485 250 K N -0.046 120.402 120.400 0.081 0.000 2.057 250 K HA -0.106 4.214 4.320 0.000 0.000 0.207 250 K C 2.282 178.881 176.600 -0.002 0.000 1.049 250 K CA 1.160 57.447 56.287 -0.000 0.000 0.931 250 K CB -0.375 32.145 32.500 0.034 0.000 0.714 250 K HN 0.434 nan 8.250 nan 0.000 0.440 251 A N 0.878 123.735 122.820 0.062 0.000 1.897 251 A HA -0.001 4.319 4.320 0.000 0.000 0.215 251 A C 2.327 179.951 177.584 0.067 0.000 1.181 251 A CA 1.639 53.720 52.037 0.073 0.000 0.620 251 A CB -0.562 18.500 19.000 0.103 0.000 0.821 251 A HN 0.411 nan 8.150 nan 0.000 0.443 252 A N -0.341 122.530 122.820 0.084 0.000 1.865 252 A HA -0.061 4.259 4.320 0.000 0.000 0.217 252 A C 2.242 179.848 177.584 0.035 0.000 1.191 252 A CA 1.960 54.030 52.037 0.056 0.000 0.623 252 A CB -1.147 17.911 19.000 0.097 0.000 0.826 252 A HN 0.392 nan 8.150 nan 0.000 0.444 253 V N 0.127 119.976 119.914 -0.108 0.000 2.255 253 V HA -0.302 3.818 4.120 0.000 0.000 0.247 253 V C 2.496 178.584 176.094 -0.010 0.000 1.051 253 V CA 2.404 64.630 62.300 -0.124 0.000 1.018 253 V CB -0.895 30.775 31.823 -0.255 0.000 0.641 253 V HN 0.632 nan 8.190 nan 0.000 0.445 254 E N -0.573 119.627 120.200 -0.000 0.000 2.049 254 E HA -0.269 4.081 4.350 0.000 0.000 0.198 254 E C 2.366 179.002 176.600 0.061 0.000 1.007 254 E CA 1.391 57.807 56.400 0.027 0.000 0.809 254 E CB -0.201 29.515 29.700 0.026 0.000 0.749 254 E HN 0.507 nan 8.360 nan 0.000 0.450 255 E N 0.254 120.514 120.200 0.100 0.000 2.068 255 E HA -0.241 4.110 4.350 0.000 0.000 0.207 255 E C 1.856 178.577 176.600 0.202 0.000 1.032 255 E CA 1.395 57.899 56.400 0.174 0.000 0.839 255 E CB -0.541 29.306 29.700 0.245 0.000 0.758 255 E HN 0.360 nan 8.360 nan 0.000 0.457 256 Y N 1.468 121.731 120.300 -0.061 0.000 2.070 256 Y HA -0.220 4.330 4.550 0.001 0.000 0.279 256 Y C 2.565 178.397 175.900 -0.113 0.000 1.134 256 Y CA 2.101 60.014 58.100 -0.312 0.000 1.113 256 Y CB -0.175 37.753 38.460 -0.887 0.000 0.981 256 Y HN -0.033 nan 8.280 nan 0.000 0.487 257 R N 0.262 120.826 120.500 0.107 0.000 2.196 257 R HA -0.281 4.059 4.340 0.000 0.000 0.244 257 R C 1.602 177.874 176.300 -0.048 0.000 1.121 257 R CA 2.077 58.199 56.100 0.037 0.000 0.930 257 R CB -1.287 29.035 30.300 0.038 0.000 0.890 257 R HN 0.495 nan 8.270 nan 0.000 0.435 258 N N 0.326 119.007 118.700 -0.031 0.000 2.409 258 N HA -0.051 4.690 4.740 0.000 0.000 0.179 258 N C 1.189 176.631 175.510 -0.113 0.000 1.032 258 N CA 0.987 54.004 53.050 -0.055 0.000 0.898 258 N CB 0.122 38.592 38.487 -0.029 0.000 0.971 258 N HN 0.371 nan 8.380 nan 0.000 0.441 259 K N -1.477 118.837 120.400 -0.143 0.000 2.464 259 K HA 0.272 4.592 4.320 0.000 0.000 0.206 259 K C 0.374 176.584 176.600 -0.651 0.000 1.186 259 K CA 0.075 56.152 56.287 -0.350 0.000 0.990 259 K CB 0.736 33.032 32.500 -0.340 0.000 1.003 259 K HN -0.009 nan 8.250 nan 0.000 0.562 260 F N 0.113 119.829 119.950 -0.390 0.000 2.658 260 F HA 0.155 4.682 4.527 0.000 0.000 0.293 260 F C 2.233 177.622 175.800 -0.685 0.000 0.986 260 F CA -0.289 57.377 58.000 -0.557 0.000 1.182 260 F CB 0.166 38.693 39.000 -0.789 0.000 0.965 260 F HN -0.176 nan 8.300 nan 0.000 0.659 261 Q N 1.591 120.984 119.800 -0.678 0.000 2.096 261 Q HA -0.311 4.029 4.340 0.000 0.000 0.208 261 Q C 2.282 178.198 176.000 -0.141 0.000 0.993 261 Q CA 2.424 58.012 55.803 -0.358 0.000 0.862 261 Q CB -0.135 28.547 28.738 -0.092 0.000 0.915 261 Q HN 0.269 nan 8.270 nan 0.000 0.416 262 K N -0.296 120.027 120.400 -0.129 0.000 2.077 262 K HA -0.259 4.061 4.320 0.000 0.000 0.213 262 K C 1.937 178.498 176.600 -0.065 0.000 1.051 262 K CA 1.990 58.228 56.287 -0.081 0.000 0.929 262 K CB -0.188 32.259 32.500 -0.088 0.000 0.715 262 K HN 0.508 nan 8.250 nan 0.000 0.451 263 C N -0.029 119.224 119.300 -0.080 0.000 2.602 263 C HA 0.124 4.585 4.460 0.000 0.000 0.282 263 C C 2.512 177.495 174.990 -0.013 0.000 1.313 263 C CA 0.015 59.007 59.018 -0.044 0.000 1.699 263 C CB -1.016 26.698 27.740 -0.044 0.000 2.124 263 C HN 0.458 nan 8.230 nan 0.000 0.509 264 Q N 1.002 120.803 119.800 0.001 0.000 2.364 264 Q HA -0.063 4.277 4.340 0.000 0.000 0.207 264 Q C 0.119 176.157 176.000 0.063 0.000 0.970 264 Q CA 0.882 56.722 55.803 0.062 0.000 0.888 264 Q CB -0.331 28.494 28.738 0.145 0.000 0.951 264 Q HN 0.713 nan 8.270 nan 0.000 0.469 265 E N -0.473 119.750 120.200 0.038 0.000 2.416 265 E HA -0.172 4.179 4.350 0.000 0.000 0.249 265 E C -0.141 176.492 176.600 0.054 0.000 1.124 265 E CA 0.086 56.508 56.400 0.036 0.000 0.732 265 E CB -1.234 28.472 29.700 0.010 0.000 1.286 265 E HN 0.523 nan 8.360 nan 0.000 0.394 266 G N 0.067 108.973 108.800 0.177 0.000 3.016 266 G HA2 0.664 4.624 3.960 0.000 0.000 0.270 266 G HA3 0.664 4.624 3.960 0.000 0.000 0.270 266 G C -0.807 174.210 174.900 0.196 0.000 1.352 266 G CA -0.572 44.626 45.100 0.162 0.000 1.060 266 G HN 0.063 nan 8.290 nan 0.000 0.538 267 E N -0.101 120.149 120.200 0.084 0.000 2.260 267 E HA 0.287 4.638 4.350 0.000 0.000 0.266 267 E C -0.752 175.990 176.600 0.237 0.000 0.887 267 E CA -0.359 56.160 56.400 0.199 0.000 0.777 267 E CB 2.401 32.301 29.700 0.334 0.000 1.205 267 E HN 0.452 nan 8.360 nan 0.000 0.414 268 I N 0.477 121.039 120.570 -0.013 0.000 2.499 268 I HA 0.720 4.891 4.170 0.000 0.000 0.296 268 I C 0.702 176.742 176.117 -0.128 0.000 0.992 268 I CA -0.643 60.619 61.300 -0.063 0.000 1.297 268 I CB 1.368 39.199 38.000 -0.281 0.000 1.410 268 I HN 0.519 nan 8.210 nan 0.000 0.507 269 G N 4.594 113.131 108.800 -0.439 0.000 2.870 269 G HA2 0.738 4.699 3.960 0.000 0.000 0.299 269 G HA3 0.738 4.699 3.960 0.000 0.000 0.299 269 G C -1.764 172.965 174.900 -0.285 0.000 1.324 269 G CA -0.646 43.976 45.100 -0.797 0.000 0.808 269 G HN 0.643 nan 8.290 nan 0.000 0.535 270 I N 0.176 120.568 120.570 -0.297 0.000 2.619 270 I HA 0.597 4.767 4.170 0.000 0.000 0.292 270 I C -0.798 175.202 176.117 -0.196 0.000 1.100 270 I CA -1.227 59.960 61.300 -0.189 0.000 1.043 270 I CB 2.210 39.965 38.000 -0.409 0.000 1.239 270 I HN 0.532 nan 8.210 nan 0.000 0.420 271 V N 6.769 126.612 119.914 -0.119 0.000 2.398 271 V HA 0.666 4.787 4.120 0.000 0.000 0.286 271 V C -0.747 175.268 176.094 -0.131 0.000 1.026 271 V CA -0.243 62.010 62.300 -0.078 0.000 0.868 271 V CB 1.175 32.984 31.823 -0.024 0.000 0.982 271 V HN 0.715 nan 8.190 nan 0.000 0.443 272 L N 4.724 125.875 121.223 -0.120 0.000 2.267 272 L HA 0.753 5.093 4.340 0.000 0.000 0.264 272 L C -0.151 176.711 176.870 -0.015 0.000 1.021 272 L CA -0.906 53.848 54.840 -0.144 0.000 0.861 272 L CB 1.839 43.771 42.059 -0.212 0.000 1.443 272 L HN 0.931 nan 8.230 nan 0.000 0.475 273 N N -0.846 117.871 118.700 0.027 0.000 2.494 273 N HA 0.579 5.319 4.740 0.000 0.000 0.270 273 N C -1.480 174.100 175.510 0.117 0.000 1.285 273 N CA -0.461 52.657 53.050 0.113 0.000 0.812 273 N CB 2.338 40.931 38.487 0.176 0.000 1.557 273 N HN 0.538 nan 8.380 nan 0.000 0.487 274 S N -0.353 115.455 115.700 0.179 0.000 2.587 274 S HA 0.525 4.995 4.470 0.000 0.000 0.269 274 S C -1.224 173.526 174.600 0.250 0.000 1.154 274 S CA -0.714 57.587 58.200 0.169 0.000 0.824 274 S CB 1.143 64.430 63.200 0.144 0.000 1.118 274 S HN 0.550 nan 8.310 nan 0.000 0.462 275 M N 2.549 122.280 119.600 0.219 0.000 2.291 275 M HA 0.336 4.816 4.480 0.000 0.000 0.324 275 M C -0.162 176.318 176.300 0.300 0.000 1.148 275 M CA -0.343 55.084 55.300 0.213 0.000 1.104 275 M CB 0.736 33.422 32.600 0.142 0.000 1.483 275 M HN 0.693 nan 8.290 nan 0.000 0.467 276 W N 3.492 124.902 121.300 0.184 0.000 2.272 276 W HA 0.279 4.939 4.660 0.000 0.000 0.318 276 W C -1.584 174.963 176.519 0.046 0.000 1.255 276 W CA -0.768 56.649 57.345 0.120 0.000 1.200 276 W CB 0.917 30.476 29.460 0.164 0.000 1.170 276 W HN 0.456 nan 8.180 nan 0.000 0.549 277 M N 5.635 124.638 119.600 -0.996 0.000 2.055 277 M HA 0.165 4.645 4.480 0.000 0.000 0.347 277 M C -0.386 175.195 176.300 -1.199 0.000 1.123 277 M CA -0.260 54.530 55.300 -0.851 0.000 1.035 277 M CB 0.890 33.152 32.600 -0.564 0.000 1.484 277 M HN 0.343 nan 8.290 nan 0.000 0.428 278 E N 5.812 125.664 120.200 -0.581 0.000 2.146 278 E HA 0.402 4.752 4.350 0.000 0.000 0.282 278 E C -2.292 174.344 176.600 0.059 0.000 0.989 278 E CA -1.730 54.608 56.400 -0.104 0.000 0.799 278 E CB 1.507 31.366 29.700 0.265 0.000 1.088 278 E HN 0.284 nan 8.360 nan 0.000 0.397 279 P HA -0.068 nan 4.420 nan 0.000 0.263 279 P C 0.910 178.302 177.300 0.152 0.000 1.195 279 P CA -0.021 63.128 63.100 0.081 0.000 0.762 279 P CB 0.727 32.469 31.700 0.070 0.000 0.799 280 L N 3.644 124.922 121.223 0.093 0.000 2.056 280 L HA -0.094 4.247 4.340 0.000 0.000 0.207 280 L C 0.945 177.771 176.870 -0.072 0.000 1.078 280 L CA 2.007 56.837 54.840 -0.017 0.000 0.749 280 L CB -0.379 41.645 42.059 -0.058 0.000 0.901 280 L HN 0.534 nan 8.230 nan 0.000 0.433 281 S N -3.107 112.579 115.700 -0.022 0.000 2.704 281 S HA 0.351 4.821 4.470 0.000 0.000 0.296 281 S C -0.077 174.532 174.600 0.014 0.000 1.138 281 S CA -0.694 57.498 58.200 -0.014 0.000 0.875 281 S CB 1.058 64.241 63.200 -0.029 0.000 1.151 281 S HN 0.057 nan 8.310 nan 0.000 0.500 282 D N 0.877 121.286 120.400 0.015 0.000 2.413 282 D HA 0.260 4.901 4.640 0.000 0.000 0.237 282 D C 0.189 176.500 176.300 0.018 0.000 1.171 282 D CA 0.114 54.129 54.000 0.025 0.000 0.839 282 D CB -0.293 40.524 40.800 0.028 0.000 0.950 282 D HN 0.349 nan 8.370 nan 0.000 0.499 283 V N 0.644 120.564 119.914 0.011 0.000 3.133 283 V HA -0.016 4.104 4.120 0.000 0.000 0.305 283 V C 1.729 177.829 176.094 0.011 0.000 1.084 283 V CA -0.350 61.954 62.300 0.007 0.000 1.089 283 V CB 1.582 33.405 31.823 -0.001 0.000 1.073 283 V HN -0.050 nan 8.190 nan 0.000 0.477 284 Q N 2.176 121.981 119.800 0.009 0.000 2.050 284 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 284 Q C 2.139 178.143 176.000 0.007 0.000 0.980 284 Q CA 2.185 57.995 55.803 0.011 0.000 0.840 284 Q CB -0.740 28.003 28.738 0.008 0.000 0.898 284 Q HN 0.935 nan 8.270 nan 0.000 0.424 285 A N 0.681 123.502 122.820 0.001 0.000 1.903 285 A HA -0.295 4.026 4.320 0.000 0.000 0.219 285 A C 1.756 179.336 177.584 -0.005 0.000 1.191 285 A CA 2.229 54.264 52.037 -0.005 0.000 0.638 285 A CB -1.000 17.994 19.000 -0.010 0.000 0.823 285 A HN 0.489 nan 8.150 nan 0.000 0.451 286 D N -0.076 120.322 120.400 -0.003 0.000 2.084 286 D HA -0.101 4.539 4.640 0.000 0.000 0.196 286 D C 1.905 178.206 176.300 0.001 0.000 0.985 286 D CA 1.070 55.068 54.000 -0.004 0.000 0.826 286 D CB -0.466 40.336 40.800 0.004 0.000 0.978 286 D HN 0.447 nan 8.370 nan 0.000 0.456 287 I N 1.294 121.873 120.570 0.015 0.000 2.113 287 I HA -0.292 3.878 4.170 0.000 0.000 0.242 287 I C 1.639 177.771 176.117 0.024 0.000 1.064 287 I CA 1.542 62.858 61.300 0.028 0.000 1.320 287 I CB -0.356 37.667 38.000 0.038 0.000 1.028 287 I HN -0.010 nan 8.210 nan 0.000 0.406 288 D N 0.931 121.341 120.400 0.018 0.000 2.144 288 D HA -0.119 4.521 4.640 0.000 0.000 0.199 288 D C 2.215 178.522 176.300 0.012 0.000 0.984 288 D CA 1.422 55.432 54.000 0.018 0.000 0.834 288 D CB -0.203 40.605 40.800 0.012 0.000 0.955 288 D HN 0.347 nan 8.370 nan 0.000 0.465 289 A N 0.797 123.615 122.820 -0.003 0.000 1.940 289 A HA -0.280 4.040 4.320 0.000 0.000 0.219 289 A C 2.131 179.696 177.584 -0.032 0.000 1.176 289 A CA 1.938 53.965 52.037 -0.016 0.000 0.631 289 A CB -0.744 18.238 19.000 -0.030 0.000 0.814 289 A HN 0.288 nan 8.150 nan 0.000 0.446 290 Q N -0.703 119.068 119.800 -0.048 0.000 2.084 290 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 290 Q C 2.074 178.043 176.000 -0.052 0.000 0.978 290 Q CA 2.019 57.756 55.803 -0.109 0.000 0.844 290 Q CB -0.111 28.557 28.738 -0.117 0.000 0.898 290 Q HN 0.497 nan 8.270 nan 0.000 0.426 291 K N 0.366 120.782 120.400 0.027 0.000 2.057 291 K HA -0.109 4.212 4.320 0.000 0.000 0.207 291 K C 2.040 178.682 176.600 0.070 0.000 1.049 291 K CA 1.502 57.841 56.287 0.088 0.000 0.931 291 K CB 0.025 32.577 32.500 0.088 0.000 0.714 291 K HN 0.179 nan 8.250 nan 0.000 0.440 292 R N -0.449 120.082 120.500 0.052 0.000 2.066 292 R HA -0.025 4.315 4.340 0.000 0.000 0.232 292 R C 2.357 178.751 176.300 0.158 0.000 1.131 292 R CA 1.205 57.362 56.100 0.096 0.000 0.955 292 R CB -0.561 29.808 30.300 0.115 0.000 0.851 292 R HN 0.228 nan 8.270 nan 0.000 0.432 293 A N 1.614 124.476 122.820 0.070 0.000 1.908 293 A HA -0.163 4.157 4.320 0.000 0.000 0.218 293 A C 2.136 179.751 177.584 0.051 0.000 1.181 293 A CA 1.199 53.258 52.037 0.037 0.000 0.627 293 A CB -0.428 18.538 19.000 -0.057 0.000 0.818 293 A HN 0.088 nan 8.150 nan 0.000 0.445 294 L N -0.049 121.176 121.223 0.004 0.000 2.005 294 L HA -0.145 4.195 4.340 0.000 0.000 0.207 294 L C 2.142 179.096 176.870 0.140 0.000 1.072 294 L CA 2.091 56.935 54.840 0.007 0.000 0.744 294 L CB -1.715 40.274 42.059 -0.118 0.000 0.895 294 L HN 0.371 nan 8.230 nan 0.000 0.433 295 D N -0.405 120.090 120.400 0.157 0.000 2.126 295 D HA -0.254 4.387 4.640 0.000 0.000 0.190 295 D C 2.147 178.506 176.300 0.100 0.000 1.001 295 D CA 1.480 55.557 54.000 0.129 0.000 0.841 295 D CB -0.301 40.493 40.800 -0.009 0.000 0.949 295 D HN 0.270 nan 8.370 nan 0.000 0.446 296 F N -0.323 119.659 119.950 0.052 0.000 2.699 296 F HA 0.007 4.535 4.527 0.000 0.000 0.298 296 F C 2.319 178.241 175.800 0.202 0.000 1.154 296 F CA 0.271 58.269 58.000 -0.004 0.000 1.457 296 F CB 0.174 39.094 39.000 -0.132 0.000 1.106 296 F HN -0.070 nan 8.300 nan 0.000 0.585 297 M N -1.834 117.994 119.600 0.381 0.000 2.669 297 M HA 0.109 4.590 4.480 0.000 0.000 0.248 297 M C 1.080 177.565 176.300 0.308 0.000 1.382 297 M CA 0.682 56.137 55.300 0.258 0.000 1.158 297 M CB 0.319 32.906 32.600 -0.023 0.000 1.371 297 M HN 0.149 nan 8.290 nan 0.000 0.540 298 L N -0.477 120.908 121.223 0.269 0.000 2.435 298 L HA 0.528 4.868 4.340 0.000 0.000 0.195 298 L C 2.076 179.066 176.870 0.200 0.000 1.072 298 L CA 1.687 56.657 54.840 0.217 0.000 0.833 298 L CB -0.940 41.190 42.059 0.118 0.000 1.081 298 L HN 0.264 nan 8.230 nan 0.000 0.485 299 G N -0.682 108.241 108.800 0.205 0.000 2.442 299 G HA2 -0.347 3.613 3.960 0.000 0.000 0.219 299 G HA3 -0.347 3.613 3.960 0.000 0.000 0.219 299 G C 1.346 176.409 174.900 0.271 0.000 1.141 299 G CA 0.791 46.013 45.100 0.205 0.000 0.763 299 G HN 0.517 nan 8.290 nan 0.000 0.554 300 W N 0.978 122.313 121.300 0.059 0.000 2.255 300 W HA -0.190 4.470 4.660 0.001 0.000 0.318 300 W C 1.898 178.321 176.519 -0.160 0.000 1.277 300 W CA 1.614 58.929 57.345 -0.049 0.000 1.286 300 W CB -0.708 28.663 29.460 -0.147 0.000 1.132 300 W HN 0.268 nan 8.180 nan 0.000 0.504 301 F N -2.252 117.832 119.950 0.223 0.000 2.479 301 F HA 0.002 4.529 4.527 0.000 0.000 0.280 301 F C 2.137 177.866 175.800 -0.118 0.000 0.982 301 F CA 0.156 58.138 58.000 -0.031 0.000 1.276 301 F CB -1.509 37.386 39.000 -0.174 0.000 1.137 301 F HN -0.380 nan 8.300 nan 0.000 0.660 302 L N 0.907 122.113 121.223 -0.028 0.000 1.978 302 L HA -0.248 4.093 4.340 0.000 0.000 0.218 302 L C 2.445 179.240 176.870 -0.124 0.000 1.075 302 L CA 1.902 56.557 54.840 -0.309 0.000 0.767 302 L CB -1.264 40.277 42.059 -0.862 0.000 0.890 302 L HN 0.128 nan 8.230 nan 0.000 0.434 303 E N -0.491 119.730 120.200 0.035 0.000 2.068 303 E HA -0.218 4.132 4.350 0.000 0.000 0.207 303 E C -0.330 176.330 176.600 0.099 0.000 1.032 303 E CA 2.114 58.656 56.400 0.238 0.000 0.839 303 E CB -1.390 28.488 29.700 0.296 0.000 0.758 303 E HN 0.281 nan 8.360 nan 0.000 0.457 304 P HA -0.173 nan 4.420 nan 0.000 0.215 304 P C 1.124 178.366 177.300 -0.096 0.000 1.163 304 P CA 1.518 64.542 63.100 -0.127 0.000 0.894 304 P CB -0.159 31.417 31.700 -0.207 0.000 0.791 305 L N -2.175 119.019 121.223 -0.050 0.000 2.633 305 L HA -0.055 4.285 4.340 0.000 0.000 0.235 305 L C 1.626 178.575 176.870 0.132 0.000 1.163 305 L CA 0.939 55.793 54.840 0.024 0.000 0.859 305 L CB -1.121 40.902 42.059 -0.060 0.000 0.973 305 L HN 0.101 nan 8.230 nan 0.000 0.451 306 T N -2.214 112.411 114.554 0.119 0.000 3.571 306 T HA -0.040 4.310 4.350 0.000 0.000 0.217 306 T C 1.832 176.607 174.700 0.125 0.000 0.925 306 T CA 0.939 63.150 62.100 0.186 0.000 1.376 306 T CB -0.258 68.777 68.868 0.278 0.000 1.375 306 T HN 0.288 nan 8.240 nan 0.000 0.404 307 T N -0.227 114.391 114.554 0.107 0.000 2.985 307 T HA 0.323 4.673 4.350 0.000 0.000 0.266 307 T C 1.756 176.471 174.700 0.025 0.000 1.076 307 T CA 0.968 63.110 62.100 0.071 0.000 1.135 307 T CB -0.420 68.495 68.868 0.078 0.000 0.890 307 T HN 0.818 nan 8.240 nan 0.000 0.480 308 G N 0.906 109.692 108.800 -0.025 0.000 2.134 308 G HA2 -0.085 3.875 3.960 0.000 0.000 0.209 308 G HA3 -0.085 3.875 3.960 0.000 0.000 0.209 308 G C -0.409 174.440 174.900 -0.084 0.000 0.993 308 G CA -0.009 45.022 45.100 -0.116 0.000 0.669 308 G HN 0.823 nan 8.290 nan 0.000 0.519 309 D N -1.688 118.704 120.400 -0.013 0.000 2.623 309 D HA 0.543 5.183 4.640 0.000 0.000 0.241 309 D C -0.414 175.937 176.300 0.085 0.000 1.241 309 D CA -0.633 53.418 54.000 0.086 0.000 0.788 309 D CB 0.671 41.543 40.800 0.119 0.000 1.413 309 D HN -0.010 nan 8.370 nan 0.000 0.429 310 Y N 0.796 121.227 120.300 0.218 0.000 2.314 310 Y HA 0.340 4.890 4.550 0.000 0.000 0.334 310 Y C -1.495 174.439 175.900 0.058 0.000 1.266 310 Y CA -1.610 56.574 58.100 0.140 0.000 1.391 310 Y CB 0.035 38.543 38.460 0.080 0.000 1.306 310 Y HN 0.163 nan 8.280 nan 0.000 0.558 311 P HA -0.094 nan 4.420 nan 0.000 0.261 311 P C 0.344 177.643 177.300 -0.003 0.000 1.165 311 P CA 0.244 63.389 63.100 0.076 0.000 0.759 311 P CB 0.718 32.410 31.700 -0.013 0.000 0.772 312 K N 3.032 123.434 120.400 0.003 0.000 2.097 312 K HA -0.141 4.179 4.320 0.000 0.000 0.206 312 K C 1.881 178.433 176.600 -0.079 0.000 1.049 312 K CA 2.031 58.305 56.287 -0.022 0.000 0.933 312 K CB -1.019 31.479 32.500 -0.005 0.000 0.717 312 K HN 0.507 nan 8.250 nan 0.000 0.442 313 S N 0.172 115.813 115.700 -0.099 0.000 2.389 313 S HA -0.277 4.193 4.470 0.000 0.000 0.231 313 S C 2.074 176.512 174.600 -0.271 0.000 1.052 313 S CA 1.923 60.037 58.200 -0.144 0.000 1.053 313 S CB -0.464 62.647 63.200 -0.148 0.000 0.886 313 S HN 0.284 nan 8.310 nan 0.000 0.456 314 M N 0.506 119.839 119.600 -0.445 0.000 2.160 314 M HA 0.107 4.587 4.480 0.000 0.000 0.264 314 M C 2.682 178.791 176.300 -0.319 0.000 1.073 314 M CA 0.837 55.758 55.300 -0.632 0.000 1.142 314 M CB -0.275 31.806 32.600 -0.864 0.000 1.358 314 M HN 0.143 nan 8.290 nan 0.000 0.422 315 R N 0.460 120.838 120.500 -0.204 0.000 2.139 315 R HA -0.199 4.141 4.340 0.000 0.000 0.243 315 R C 1.921 178.156 176.300 -0.109 0.000 1.145 315 R CA 1.621 57.644 56.100 -0.128 0.000 0.976 315 R CB -0.474 29.798 30.300 -0.047 0.000 0.866 315 R HN 0.390 nan 8.270 nan 0.000 0.449 316 E N 0.251 120.394 120.200 -0.096 0.000 2.072 316 E HA -0.058 4.293 4.350 0.000 0.000 0.190 316 E C 1.919 178.487 176.600 -0.054 0.000 0.982 316 E CA 0.886 57.248 56.400 -0.062 0.000 0.803 316 E CB 0.031 29.702 29.700 -0.049 0.000 0.755 316 E HN 0.206 nan 8.360 nan 0.000 0.453 317 L N -0.979 120.215 121.223 -0.049 0.000 2.253 317 L HA 0.017 4.357 4.340 0.000 0.000 0.205 317 L C 1.938 178.787 176.870 -0.034 0.000 1.078 317 L CA 0.251 55.087 54.840 -0.006 0.000 0.805 317 L CB 0.251 42.364 42.059 0.091 0.000 0.963 317 L HN 0.045 nan 8.230 nan 0.000 0.459 318 V N -1.513 118.347 119.914 -0.090 0.000 3.052 318 V HA -0.019 4.102 4.120 0.000 0.000 0.254 318 V C 1.353 177.335 176.094 -0.187 0.000 1.100 318 V CA 0.324 62.507 62.300 -0.195 0.000 1.112 318 V CB -0.466 31.087 31.823 -0.450 0.000 0.738 318 V HN 0.336 nan 8.190 nan 0.000 0.469 319 K N 0.519 120.830 120.400 -0.148 0.000 1.824 319 K HA -0.322 3.999 4.320 0.000 0.000 0.120 319 K C 1.549 178.072 176.600 -0.128 0.000 1.268 319 K CA 1.949 58.168 56.287 -0.113 0.000 0.420 319 K CB -1.977 30.477 32.500 -0.076 0.000 0.586 319 K HN 0.394 nan 8.250 nan 0.000 0.907 320 G N 0.197 108.940 108.800 -0.096 0.000 2.498 320 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 320 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 320 G C 0.952 175.791 174.900 -0.102 0.000 1.119 320 G CA 1.112 46.160 45.100 -0.087 0.000 0.766 320 G HN 0.342 nan 8.290 nan 0.000 0.552 321 R N -1.078 119.347 120.500 -0.124 0.000 2.313 321 R HA 0.164 4.504 4.340 0.000 0.000 0.199 321 R C -0.102 176.065 176.300 -0.221 0.000 0.958 321 R CA -0.140 55.894 56.100 -0.110 0.000 1.047 321 R CB 0.041 30.311 30.300 -0.049 0.000 0.955 321 R HN 0.291 nan 8.270 nan 0.000 0.481 322 L N 2.330 123.362 121.223 -0.318 0.000 2.324 322 L HA 0.397 4.737 4.340 0.000 0.000 0.274 322 L C -2.410 174.278 176.870 -0.303 0.000 1.012 322 L CA -2.598 51.983 54.840 -0.431 0.000 0.859 322 L CB 1.002 42.719 42.059 -0.570 0.000 1.224 322 L HN -0.187 nan 8.230 nan 0.000 0.429 323 P HA 0.117 nan 4.420 nan 0.000 0.269 323 P C -1.383 175.647 177.300 -0.450 0.000 1.217 323 P CA -0.155 62.667 63.100 -0.464 0.000 0.783 323 P CB 0.305 31.502 31.700 -0.838 0.000 0.898 324 K N 0.662 120.852 120.400 -0.350 0.000 2.156 324 K HA 0.534 4.854 4.320 0.000 0.000 0.254 324 K C -0.957 175.564 176.600 -0.131 0.000 0.950 324 K CA -0.725 55.458 56.287 -0.175 0.000 0.849 324 K CB 0.943 33.408 32.500 -0.058 0.000 1.100 324 K HN 0.167 nan 8.250 nan 0.000 0.434 325 F N 1.453 121.497 119.950 0.157 0.000 2.404 325 F HA 0.147 4.675 4.527 0.000 0.000 0.345 325 F C 1.222 177.064 175.800 0.070 0.000 1.110 325 F CA -0.515 57.568 58.000 0.139 0.000 1.130 325 F CB 1.827 40.859 39.000 0.054 0.000 1.129 325 F HN 0.774 nan 8.300 nan 0.000 0.500 326 S N 2.774 118.630 115.700 0.261 0.000 2.549 326 S HA 0.016 4.487 4.470 0.000 0.000 0.278 326 S C 1.256 175.931 174.600 0.125 0.000 1.344 326 S CA -0.066 58.220 58.200 0.144 0.000 1.025 326 S CB 0.838 64.103 63.200 0.107 0.000 0.851 326 S HN 0.831 nan 8.310 nan 0.000 0.530 327 A N 2.231 125.098 122.820 0.079 0.000 1.933 327 A HA -0.048 4.273 4.320 0.000 0.000 0.218 327 A C 1.883 179.493 177.584 0.043 0.000 1.175 327 A CA 1.966 54.039 52.037 0.059 0.000 0.628 327 A CB -1.292 17.733 19.000 0.043 0.000 0.814 327 A HN 1.007 nan 8.150 nan 0.000 0.444 328 D N -0.146 120.278 120.400 0.040 0.000 2.097 328 D HA -0.152 4.488 4.640 0.000 0.000 0.197 328 D C 1.341 177.649 176.300 0.013 0.000 0.984 328 D CA 1.507 55.522 54.000 0.026 0.000 0.826 328 D CB -0.220 40.596 40.800 0.027 0.000 0.973 328 D HN 0.320 nan 8.370 nan 0.000 0.460 329 D N -0.320 120.098 120.400 0.029 0.000 2.126 329 D HA -0.167 4.473 4.640 0.000 0.000 0.190 329 D C 2.226 178.448 176.300 -0.130 0.000 1.001 329 D CA 1.272 55.261 54.000 -0.018 0.000 0.841 329 D CB -0.649 40.197 40.800 0.077 0.000 0.949 329 D HN 0.128 nan 8.370 nan 0.000 0.446 330 S N 0.161 115.805 115.700 -0.094 0.000 2.372 330 S HA -0.252 4.218 4.470 0.000 0.000 0.227 330 S C 1.865 176.407 174.600 -0.096 0.000 1.044 330 S CA 1.690 59.810 58.200 -0.132 0.000 1.050 330 S CB -0.252 62.942 63.200 -0.009 0.000 0.901 330 S HN 0.255 nan 8.310 nan 0.000 0.447 331 E N 1.082 121.256 120.200 -0.042 0.000 2.072 331 E HA -0.034 4.317 4.350 0.000 0.000 0.191 331 E C 1.803 178.386 176.600 -0.028 0.000 0.985 331 E CA 1.259 57.645 56.400 -0.022 0.000 0.801 331 E CB -0.069 29.628 29.700 -0.004 0.000 0.750 331 E HN 0.393 nan 8.360 nan 0.000 0.452 332 K N -0.360 120.018 120.400 -0.036 0.000 2.439 332 K HA 0.032 4.352 4.320 0.000 0.000 0.197 332 K C 1.783 178.361 176.600 -0.036 0.000 1.041 332 K CA 0.367 56.638 56.287 -0.025 0.000 0.970 332 K CB 0.115 32.606 32.500 -0.015 0.000 0.773 332 K HN 0.198 nan 8.250 nan 0.000 0.479 333 L N 0.518 121.691 121.223 -0.084 0.000 2.416 333 L HA 0.027 4.368 4.340 0.000 0.000 0.216 333 L C 0.779 177.635 176.870 -0.023 0.000 1.098 333 L CA 0.149 54.929 54.840 -0.100 0.000 0.840 333 L CB 0.226 42.103 42.059 -0.302 0.000 0.981 333 L HN 0.007 nan 8.230 nan 0.000 0.462 334 K N 0.954 121.345 120.400 -0.015 0.000 2.419 334 K HA 0.065 4.386 4.320 0.000 0.000 0.282 334 K C 0.759 177.407 176.600 0.080 0.000 1.056 334 K CA 0.791 57.099 56.287 0.036 0.000 1.035 334 K CB 0.214 32.727 32.500 0.022 0.000 0.921 334 K HN 0.276 nan 8.250 nan 0.000 0.472 335 G N 3.303 112.201 108.800 0.164 0.000 2.249 335 G HA2 -0.290 3.670 3.960 0.000 0.000 0.273 335 G HA3 -0.290 3.670 3.960 0.000 0.000 0.273 335 G C 0.222 175.164 174.900 0.069 0.000 1.036 335 G CA 0.351 45.540 45.100 0.149 0.000 0.824 335 G HN 0.712 nan 8.290 nan 0.000 0.504 336 C N 1.636 121.074 119.300 0.231 0.000 2.328 336 C HA 0.823 5.284 4.460 0.000 0.000 0.446 336 C C 0.216 175.442 174.990 0.393 0.000 1.090 336 C CA -0.445 58.683 59.018 0.184 0.000 1.510 336 C CB -2.248 25.566 27.740 0.122 0.000 1.543 336 C HN 1.141 nan 8.230 nan 0.000 0.533 337 Y N 0.009 120.365 120.300 0.095 0.000 2.702 337 Y HA 0.509 5.059 4.550 0.000 0.000 0.336 337 Y C -0.230 175.705 175.900 0.059 0.000 1.203 337 Y CA -0.919 57.234 58.100 0.089 0.000 1.072 337 Y CB 0.268 38.781 38.460 0.087 0.000 1.327 337 Y HN 0.087 nan 8.280 nan 0.000 0.456 338 D N 1.152 121.556 120.400 0.007 0.000 2.338 338 D HA 0.156 4.796 4.640 0.000 0.000 0.208 338 D C -0.442 176.017 176.300 0.265 0.000 0.997 338 D CA 1.444 55.480 54.000 0.060 0.000 0.880 338 D CB 0.510 41.442 40.800 0.220 0.000 0.980 338 D HN 0.438 nan 8.370 nan 0.000 0.509 339 F N -1.095 119.073 119.950 0.363 0.000 2.693 339 F HA 0.494 5.022 4.527 0.000 0.000 0.309 339 F C -1.556 174.536 175.800 0.486 0.000 1.129 339 F CA -1.438 56.816 58.000 0.423 0.000 0.948 339 F CB 1.021 40.239 39.000 0.363 0.000 1.315 339 F HN -0.419 nan 8.300 nan 0.000 0.447 340 I N 2.498 123.328 120.570 0.434 0.000 2.321 340 I HA 0.475 4.646 4.170 0.000 0.000 0.291 340 I C 0.671 177.013 176.117 0.374 0.000 0.998 340 I CA -0.608 60.779 61.300 0.145 0.000 1.227 340 I CB 0.840 38.823 38.000 -0.028 0.000 1.368 340 I HN 0.912 nan 8.210 nan 0.000 0.466 341 G N 5.947 114.933 108.800 0.310 0.000 2.476 341 G HA2 0.502 4.462 3.960 0.000 0.000 0.269 341 G HA3 0.502 4.462 3.960 0.000 0.000 0.269 341 G C -0.713 174.288 174.900 0.169 0.000 1.195 341 G CA -0.340 44.961 45.100 0.335 0.000 0.843 341 G HN 0.466 nan 8.290 nan 0.000 0.545 342 M N 1.601 121.308 119.600 0.179 0.000 2.213 342 M HA 0.370 4.850 4.480 0.000 0.000 0.286 342 M C -1.452 174.929 176.300 0.135 0.000 1.008 342 M CA -0.921 54.465 55.300 0.142 0.000 0.937 342 M CB 1.840 34.541 32.600 0.168 0.000 1.600 342 M HN 0.359 nan 8.290 nan 0.000 0.450 343 N N 3.725 122.484 118.700 0.098 0.000 2.419 343 N HA 0.403 5.143 4.740 0.000 0.000 0.277 343 N C -1.902 173.651 175.510 0.071 0.000 1.006 343 N CA -0.149 52.924 53.050 0.038 0.000 0.923 343 N CB 1.205 39.701 38.487 0.015 0.000 1.140 343 N HN 0.674 nan 8.380 nan 0.000 0.488 344 Y N 1.598 121.785 120.300 -0.188 0.000 2.425 344 Y HA 0.372 4.922 4.550 0.000 0.000 0.344 344 Y C -0.567 175.100 175.900 -0.387 0.000 0.969 344 Y CA -0.543 57.495 58.100 -0.102 0.000 1.052 344 Y CB 1.060 39.563 38.460 0.072 0.000 1.215 344 Y HN 0.568 nan 8.280 nan 0.000 0.451 345 Y N 1.559 121.548 120.300 -0.520 0.000 2.784 345 Y HA 0.311 4.861 4.550 0.000 0.000 0.267 345 Y C 0.820 176.263 175.900 -0.761 0.000 1.117 345 Y CA 0.391 58.274 58.100 -0.362 0.000 1.231 345 Y CB 1.228 39.735 38.460 0.078 0.000 1.441 345 Y HN 0.584 nan 8.280 nan 0.000 0.469 346 T N -0.532 113.447 114.554 -0.958 0.000 2.739 346 T HA 0.790 5.141 4.350 0.000 0.000 0.303 346 T C -1.983 172.540 174.700 -0.294 0.000 1.389 346 T CA -0.238 61.527 62.100 -0.558 0.000 1.001 346 T CB 1.398 69.864 68.868 -0.671 0.000 1.436 346 T HN 0.163 nan 8.240 nan 0.000 0.500 347 A N 1.038 123.796 122.820 -0.104 0.000 2.475 347 A HA 0.806 5.126 4.320 0.000 0.000 0.301 347 A C -0.501 177.047 177.584 -0.059 0.000 1.059 347 A CA -0.597 51.450 52.037 0.018 0.000 0.710 347 A CB 2.065 21.125 19.000 0.100 0.000 1.288 347 A HN 0.774 nan 8.150 nan 0.000 0.408 348 T N 0.614 115.104 114.554 -0.107 0.000 2.876 348 T HA 0.596 4.946 4.350 0.000 0.000 0.289 348 T C -0.921 173.623 174.700 -0.260 0.000 1.014 348 T CA -0.225 61.740 62.100 -0.224 0.000 0.986 348 T CB 0.266 68.911 68.868 -0.372 0.000 1.021 348 T HN 0.378 nan 8.240 nan 0.000 0.458 349 Y N 2.049 122.305 120.300 -0.073 0.000 2.702 349 Y HA 0.376 4.926 4.550 0.001 0.000 0.336 349 Y C 0.741 176.559 175.900 -0.136 0.000 1.235 349 Y CA -0.140 57.920 58.100 -0.067 0.000 1.492 349 Y CB 0.470 38.911 38.460 -0.031 0.000 1.308 349 Y HN 0.261 nan 8.280 nan 0.000 0.589 350 V N 2.102 122.049 119.914 0.055 0.000 2.914 350 V HA 0.624 4.744 4.120 0.000 0.000 0.314 350 V C -0.379 175.702 176.094 -0.022 0.000 1.084 350 V CA -0.410 61.866 62.300 -0.039 0.000 0.963 350 V CB 2.670 34.430 31.823 -0.104 0.000 1.025 350 V HN 0.852 nan 8.190 nan 0.000 0.432 351 T N 2.856 117.384 114.554 -0.043 0.000 2.957 351 T HA 0.275 4.625 4.350 0.000 0.000 0.336 351 T C -0.947 173.726 174.700 -0.045 0.000 1.462 351 T CA -0.638 61.440 62.100 -0.037 0.000 1.073 351 T CB 1.313 70.161 68.868 -0.034 0.000 1.319 351 T HN 0.913 nan 8.240 nan 0.000 0.485 352 N N 1.669 120.347 118.700 -0.037 0.000 2.492 352 N HA 0.527 5.267 4.740 0.000 0.000 0.262 352 N C -0.221 175.263 175.510 -0.044 0.000 1.202 352 N CA -0.051 52.975 53.050 -0.039 0.000 0.926 352 N CB 0.691 39.162 38.487 -0.028 0.000 1.078 352 N HN 0.748 nan 8.380 nan 0.000 0.454 353 A N 2.228 125.016 122.820 -0.054 0.000 2.322 353 A HA 0.531 4.851 4.320 0.000 0.000 0.327 353 A C 0.795 178.349 177.584 -0.051 0.000 1.134 353 A CA -0.566 51.438 52.037 -0.055 0.000 0.831 353 A CB 1.195 20.153 19.000 -0.069 0.000 1.288 353 A HN 0.771 nan 8.150 nan 0.000 0.472 354 V N -1.747 118.139 119.914 -0.046 0.000 3.604 354 V HA 0.148 4.268 4.120 0.000 0.000 0.277 354 V C 1.597 177.666 176.094 -0.041 0.000 1.399 354 V CA 0.505 62.781 62.300 -0.040 0.000 1.034 354 V CB -0.855 30.948 31.823 -0.033 0.000 0.824 354 V HN 0.864 nan 8.190 nan 0.000 0.439 355 K N 1.667 122.039 120.400 -0.046 0.000 2.512 355 K HA -0.271 4.049 4.320 0.000 0.000 0.227 355 K C 0.965 177.542 176.600 -0.039 0.000 0.699 355 K CA 2.218 58.479 56.287 -0.043 0.000 0.890 355 K CB -0.875 31.596 32.500 -0.049 0.000 0.354 355 K HN 0.602 nan 8.250 nan 0.000 0.998 356 S N -0.006 115.669 115.700 -0.042 0.000 3.929 356 S HA -0.112 4.358 4.470 0.000 0.000 0.351 356 S C -0.008 174.573 174.600 -0.032 0.000 1.021 356 S CA 0.830 59.008 58.200 -0.038 0.000 1.049 356 S CB -1.452 61.727 63.200 -0.036 0.000 0.872 356 S HN 0.566 nan 8.310 nan 0.000 0.479 357 N N 0.971 119.652 118.700 -0.031 0.000 2.599 357 N HA 0.134 4.875 4.740 0.000 0.000 0.147 357 N C 0.973 176.466 175.510 -0.029 0.000 1.447 357 N CA 0.110 53.144 53.050 -0.027 0.000 1.107 357 N CB -0.272 38.200 38.487 -0.024 0.000 1.169 357 N HN 0.343 nan 8.380 nan 0.000 0.388 358 S N 1.008 116.691 115.700 -0.028 0.000 2.988 358 S HA 0.001 4.471 4.470 0.000 0.000 0.237 358 S C 0.254 174.833 174.600 -0.036 0.000 0.989 358 S CA 0.324 58.507 58.200 -0.029 0.000 1.054 358 S CB -0.766 62.418 63.200 -0.026 0.000 0.818 358 S HN 0.278 nan 8.310 nan 0.000 0.526 359 E N 2.537 122.713 120.200 -0.040 0.000 2.417 359 E HA 0.110 4.460 4.350 0.000 0.000 0.261 359 E C -0.165 176.410 176.600 -0.042 0.000 1.000 359 E CA 0.272 56.643 56.400 -0.048 0.000 0.919 359 E CB 0.427 30.096 29.700 -0.051 0.000 0.955 359 E HN 0.138 nan 8.360 nan 0.000 0.455 360 K N 3.976 124.348 120.400 -0.045 0.000 2.159 360 K HA 0.274 4.594 4.320 0.000 0.000 0.266 360 K C -0.203 176.371 176.600 -0.044 0.000 0.975 360 K CA -0.766 55.497 56.287 -0.039 0.000 0.865 360 K CB 1.119 33.596 32.500 -0.037 0.000 1.087 360 K HN 0.607 nan 8.250 nan 0.000 0.446 361 L N 2.240 123.443 121.223 -0.034 0.000 2.628 361 L HA -0.072 4.269 4.340 0.000 0.000 0.274 361 L C 0.623 177.476 176.870 -0.028 0.000 1.209 361 L CA 0.778 55.600 54.840 -0.029 0.000 0.930 361 L CB 0.097 42.150 42.059 -0.010 0.000 1.183 361 L HN 0.637 nan 8.230 nan 0.000 0.492 362 S N 2.137 117.808 115.700 -0.048 0.000 2.547 362 S HA 0.172 4.642 4.470 0.000 0.000 0.270 362 S C 0.290 174.830 174.600 -0.100 0.000 1.150 362 S CA -0.762 57.405 58.200 -0.054 0.000 0.850 362 S CB 0.817 63.975 63.200 -0.069 0.000 1.118 362 S HN 0.512 nan 8.310 nan 0.000 0.461 363 Y N 2.831 123.000 120.300 -0.219 0.000 2.207 363 Y HA -0.054 4.497 4.550 0.001 0.000 0.287 363 Y C 2.048 177.754 175.900 -0.324 0.000 1.156 363 Y CA 2.470 60.375 58.100 -0.324 0.000 1.182 363 Y CB -0.102 38.054 38.460 -0.507 0.000 0.979 363 Y HN 0.805 nan 8.280 nan 0.000 0.521 364 E N -0.216 119.790 120.200 -0.322 0.000 2.086 364 E HA -0.244 4.106 4.350 0.000 0.000 0.200 364 E C 2.213 178.553 176.600 -0.434 0.000 1.012 364 E CA 2.499 58.692 56.400 -0.344 0.000 0.812 364 E CB -0.485 29.119 29.700 -0.160 0.000 0.743 364 E HN 0.709 nan 8.360 nan 0.000 0.453 365 T N -1.752 112.594 114.554 -0.347 0.000 3.054 365 T HA -0.032 4.319 4.350 0.000 0.000 0.259 365 T C 1.322 175.800 174.700 -0.370 0.000 1.092 365 T CA 0.658 62.581 62.100 -0.295 0.000 1.121 365 T CB -0.014 68.743 68.868 -0.184 0.000 0.912 365 T HN -0.141 nan 8.240 nan 0.000 0.489 366 D N 3.084 123.191 120.400 -0.488 0.000 2.190 366 D HA -0.092 4.549 4.640 0.000 0.000 0.200 366 D C 0.954 176.873 176.300 -0.634 0.000 0.992 366 D CA 1.227 54.929 54.000 -0.497 0.000 0.854 366 D CB -0.376 40.147 40.800 -0.461 0.000 0.936 366 D HN 0.723 nan 8.370 nan 0.000 0.462 367 D N 1.559 121.374 120.400 -0.975 0.000 2.713 367 D HA -0.076 4.565 4.640 0.000 0.000 0.229 367 D C -0.071 176.088 176.300 -0.235 0.000 1.136 367 D CA -0.189 53.486 54.000 -0.541 0.000 1.010 367 D CB -0.375 40.095 40.800 -0.551 0.000 1.084 367 D HN 0.156 nan 8.370 nan 0.000 0.495 368 Q N 0.374 120.087 119.800 -0.146 0.000 1.497 368 Q HA -0.050 4.290 4.340 0.000 0.000 0.076 368 Q C -0.238 175.701 176.000 -0.103 0.000 0.585 368 Q CA 0.460 56.191 55.803 -0.120 0.000 1.123 368 Q CB -0.688 28.007 28.738 -0.072 0.000 1.326 368 Q HN 0.334 nan 8.270 nan 0.000 0.294 369 V N 1.218 121.054 119.914 -0.129 0.000 2.376 369 V HA 0.102 4.222 4.120 0.000 0.000 0.287 369 V C 0.306 176.331 176.094 -0.115 0.000 1.015 369 V CA -0.565 61.673 62.300 -0.103 0.000 0.834 369 V CB 1.876 33.645 31.823 -0.089 0.000 1.001 369 V HN 0.195 nan 8.190 nan 0.000 0.428 370 T N 6.247 120.743 114.554 -0.096 0.000 2.817 370 T HA 0.179 4.529 4.350 0.000 0.000 0.295 370 T C 0.195 174.832 174.700 -0.105 0.000 0.958 370 T CA 0.162 62.205 62.100 -0.095 0.000 1.157 370 T CB 0.017 68.840 68.868 -0.075 0.000 0.898 370 T HN 0.574 nan 8.240 nan 0.000 0.536 371 K N 2.189 122.508 120.400 -0.135 0.000 2.098 371 K HA 0.674 4.994 4.320 0.000 0.000 0.261 371 K C 0.305 176.762 176.600 -0.239 0.000 0.987 371 K CA -0.808 55.364 56.287 -0.193 0.000 0.916 371 K CB 1.386 33.743 32.500 -0.239 0.000 1.039 371 K HN 0.566 nan 8.250 nan 0.000 0.455 372 T N -0.048 114.336 114.554 -0.283 0.000 2.942 372 T HA 0.348 4.699 4.350 0.000 0.000 0.327 372 T C -0.823 173.715 174.700 -0.271 0.000 1.360 372 T CA -0.770 61.160 62.100 -0.282 0.000 1.055 372 T CB 0.389 69.215 68.868 -0.070 0.000 1.261 372 T HN 0.473 nan 8.240 nan 0.000 0.485 373 F N 1.377 121.314 119.950 -0.022 0.000 2.765 373 F HA 0.352 4.879 4.527 0.000 0.000 0.302 373 F C 1.141 177.019 175.800 0.130 0.000 1.111 373 F CA -0.495 57.418 58.000 -0.144 0.000 1.359 373 F CB 0.526 39.206 39.000 -0.533 0.000 1.097 373 F HN 0.347 nan 8.300 nan 0.000 0.577 374 E N 0.435 120.848 120.200 0.354 0.000 2.176 374 E HA 0.294 4.645 4.350 0.000 0.000 0.267 374 E C 0.257 176.893 176.600 0.060 0.000 0.893 374 E CA -0.430 56.117 56.400 0.245 0.000 0.761 374 E CB 2.496 32.273 29.700 0.129 0.000 1.133 374 E HN 0.091 nan 8.360 nan 0.000 0.409 375 R N 2.415 122.863 120.500 -0.087 0.000 2.023 375 R HA 0.078 4.418 4.340 0.000 0.000 0.217 375 R C 0.163 176.361 176.300 -0.170 0.000 1.255 375 R CA 1.024 56.867 56.100 -0.429 0.000 0.981 375 R CB 0.109 30.146 30.300 -0.438 0.000 0.853 375 R HN 0.221 nan 8.270 nan 0.000 0.463 376 N N 0.831 119.488 118.700 -0.073 0.000 2.918 376 N HA 0.168 4.908 4.740 0.000 0.000 0.270 376 N C -1.094 174.423 175.510 0.012 0.000 1.536 376 N CA 0.037 53.069 53.050 -0.030 0.000 0.877 376 N CB 0.985 39.456 38.487 -0.027 0.000 1.190 376 N HN 0.346 nan 8.380 nan 0.000 0.492 377 Q N -1.363 118.453 119.800 0.025 0.000 2.151 377 Q HA -0.325 4.016 4.340 0.000 0.000 0.161 377 Q C -0.020 176.032 176.000 0.086 0.000 0.610 377 Q CA 1.445 57.281 55.803 0.055 0.000 1.451 377 Q CB -0.936 27.829 28.738 0.045 0.000 1.538 377 Q HN 0.441 nan 8.270 nan 0.000 0.864 378 K N 2.925 123.377 120.400 0.088 0.000 2.447 378 K HA 0.082 4.402 4.320 0.000 0.000 0.281 378 K C -2.182 174.540 176.600 0.204 0.000 1.031 378 K CA -1.023 55.343 56.287 0.132 0.000 1.019 378 K CB 0.647 33.223 32.500 0.126 0.000 0.918 378 K HN -0.009 nan 8.250 nan 0.000 0.476 379 P HA -0.048 nan 4.420 nan 0.000 0.272 379 P C 0.569 178.049 177.300 0.301 0.000 1.223 379 P CA 0.035 63.285 63.100 0.250 0.000 0.784 379 P CB 0.740 32.569 31.700 0.215 0.000 0.923 380 I N -0.000 120.721 120.570 0.251 0.000 2.454 380 I HA -0.027 4.144 4.170 0.000 0.000 0.254 380 I C 0.935 177.133 176.117 0.136 0.000 1.156 380 I CA 1.521 62.887 61.300 0.110 0.000 1.433 380 I CB -0.271 37.510 38.000 -0.365 0.000 1.082 380 I HN 0.573 nan 8.210 nan 0.000 0.432 381 G N -1.762 107.123 108.800 0.142 0.000 2.506 381 G HA2 0.154 4.115 3.960 0.000 0.000 0.292 381 G HA3 0.154 4.115 3.960 0.000 0.000 0.292 381 G C -1.508 173.504 174.900 0.187 0.000 1.425 381 G CA -0.623 44.570 45.100 0.154 0.000 0.788 381 G HN 0.083 nan 8.290 nan 0.000 0.490 382 H N 0.269 119.386 119.070 0.078 0.000 3.001 382 H HA 0.364 4.920 4.556 0.000 0.000 0.334 382 H C 0.326 175.605 175.328 -0.082 0.000 1.034 382 H CA 0.893 56.962 56.048 0.034 0.000 1.420 382 H CB 1.132 30.914 29.762 0.034 0.000 1.405 382 H HN 0.648 nan 8.280 nan 0.000 0.593 383 A N 7.721 130.114 122.820 -0.712 0.000 2.294 383 A HA 0.333 4.653 4.320 0.000 0.000 0.316 383 A C 0.115 177.349 177.584 -0.584 0.000 1.359 383 A CA -0.647 50.895 52.037 -0.824 0.000 0.956 383 A CB -0.093 18.516 19.000 -0.651 0.000 1.155 383 A HN 0.668 nan 8.150 nan 0.000 0.544 384 L N 1.493 122.467 121.223 -0.416 0.000 2.475 384 L HA 0.107 4.447 4.340 0.000 0.000 0.253 384 L C 1.738 178.538 176.870 -0.117 0.000 1.198 384 L CA -0.366 54.383 54.840 -0.151 0.000 0.814 384 L CB 0.240 42.253 42.059 -0.076 0.000 1.134 384 L HN 0.910 nan 8.230 nan 0.000 0.478 385 Y N 1.550 121.789 120.300 -0.101 0.000 2.108 385 Y HA -0.367 4.183 4.550 0.000 0.000 0.274 385 Y C 1.974 177.855 175.900 -0.032 0.000 1.229 385 Y CA 2.140 60.205 58.100 -0.058 0.000 1.129 385 Y CB -0.331 38.106 38.460 -0.037 0.000 0.946 385 Y HN 0.725 nan 8.280 nan 0.000 0.509 386 G N -1.400 107.221 108.800 -0.299 0.000 2.442 386 G HA2 0.012 3.972 3.960 0.000 0.000 0.219 386 G HA3 0.012 3.972 3.960 0.000 0.000 0.219 386 G C 1.561 176.334 174.900 -0.213 0.000 1.141 386 G CA 0.882 45.793 45.100 -0.315 0.000 0.763 386 G HN 1.246 nan 8.290 nan 0.000 0.554 387 G N -1.959 106.744 108.800 -0.162 0.000 2.213 387 G HA2 -0.292 3.668 3.960 0.000 0.000 0.226 387 G HA3 -0.292 3.668 3.960 0.000 0.000 0.226 387 G C 0.866 175.815 174.900 0.081 0.000 0.992 387 G CA 0.848 45.908 45.100 -0.068 0.000 0.632 387 G HN 0.593 nan 8.290 nan 0.000 0.511 388 W N 0.770 122.007 121.300 -0.106 0.000 2.846 388 W HA 0.494 5.154 4.660 0.001 0.000 0.273 388 W C 1.177 177.630 176.519 -0.111 0.000 1.081 388 W CA 0.979 58.314 57.345 -0.017 0.000 1.692 388 W CB 0.201 29.724 29.460 0.106 0.000 1.106 388 W HN 0.224 nan 8.180 nan 0.000 0.577 389 Q N 1.657 121.430 119.800 -0.045 0.000 2.289 389 Q HA 0.088 4.428 4.340 0.000 0.000 0.273 389 Q C -1.534 174.209 176.000 -0.429 0.000 1.029 389 Q CA 0.546 56.171 55.803 -0.296 0.000 0.896 389 Q CB 0.275 29.016 28.738 0.004 0.000 1.182 389 Q HN 0.168 nan 8.270 nan 0.000 0.385 390 H N 0.793 119.606 119.070 -0.428 0.000 2.600 390 H HA 0.278 4.834 4.556 0.000 0.000 0.357 390 H C -0.983 174.282 175.328 -0.105 0.000 1.106 390 H CA -0.731 55.137 56.048 -0.301 0.000 1.193 390 H CB 1.741 31.228 29.762 -0.458 0.000 1.594 390 H HN 0.482 nan 8.280 nan 0.000 0.526 391 V N 2.157 122.139 119.914 0.114 0.000 2.415 391 V HA 0.377 4.497 4.120 0.000 0.000 0.267 391 V C -0.575 175.549 176.094 0.049 0.000 1.042 391 V CA -0.230 62.189 62.300 0.197 0.000 1.000 391 V CB -0.048 31.942 31.823 0.277 0.000 1.015 391 V HN 0.499 nan 8.190 nan 0.000 0.478 392 V N 7.715 127.631 119.914 0.003 0.000 2.465 392 V HA 0.344 4.465 4.120 0.000 0.000 0.263 392 V C -1.388 174.470 176.094 -0.393 0.000 0.981 392 V CA -0.832 61.242 62.300 -0.377 0.000 0.838 392 V CB 1.137 32.596 31.823 -0.608 0.000 1.068 392 V HN 0.697 nan 8.190 nan 0.000 0.458 393 P HA -0.137 nan 4.420 nan 0.000 0.218 393 P C 1.506 178.514 177.300 -0.487 0.000 1.148 393 P CA 1.531 64.061 63.100 -0.949 0.000 0.822 393 P CB 0.110 31.453 31.700 -0.595 0.000 0.784 394 W N -0.792 120.363 121.300 -0.242 0.000 3.180 394 W HA 0.312 4.973 4.660 0.001 0.000 0.254 394 W C 1.299 177.704 176.519 -0.190 0.000 1.318 394 W CA 0.298 57.542 57.345 -0.168 0.000 1.608 394 W CB -1.613 27.786 29.460 -0.101 0.000 1.124 394 W HN -0.140 nan 8.180 nan 0.000 0.694 395 G N 2.085 110.698 108.800 -0.312 0.000 2.430 395 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 395 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 395 G C 1.517 176.056 174.900 -0.602 0.000 1.146 395 G CA 0.405 45.316 45.100 -0.314 0.000 0.793 395 G HN 0.221 nan 8.290 nan 0.000 0.537 396 L N -0.601 119.999 121.223 -1.038 0.000 2.046 396 L HA -0.072 4.269 4.340 0.000 0.000 0.208 396 L C 2.523 179.188 176.870 -0.341 0.000 1.077 396 L CA 1.693 55.985 54.840 -0.912 0.000 0.747 396 L CB -0.364 41.294 42.059 -0.668 0.000 0.896 396 L HN 0.359 nan 8.230 nan 0.000 0.432 397 Y N 1.168 121.277 120.300 -0.319 0.000 2.036 397 Y HA -0.338 4.212 4.550 0.000 0.000 0.273 397 Y C 2.669 178.409 175.900 -0.267 0.000 1.135 397 Y CA 2.028 60.012 58.100 -0.192 0.000 1.106 397 Y CB -0.404 37.986 38.460 -0.116 0.000 0.976 397 Y HN 0.011 nan 8.280 nan 0.000 0.483 398 K N -0.373 119.749 120.400 -0.464 0.000 2.127 398 K HA -0.238 4.082 4.320 0.000 0.000 0.208 398 K C 1.975 178.042 176.600 -0.889 0.000 1.047 398 K CA 1.790 57.550 56.287 -0.878 0.000 0.927 398 K CB -0.595 31.085 32.500 -1.367 0.000 0.716 398 K HN 0.364 nan 8.250 nan 0.000 0.450 399 L N 1.284 122.115 121.223 -0.653 0.000 2.005 399 L HA -0.118 4.223 4.340 0.000 0.000 0.207 399 L C 1.944 178.824 176.870 0.016 0.000 1.072 399 L CA 1.408 56.157 54.840 -0.151 0.000 0.744 399 L CB -0.523 41.589 42.059 0.088 0.000 0.895 399 L HN 0.073 nan 8.230 nan 0.000 0.433 400 L N -1.124 120.063 121.223 -0.059 0.000 1.990 400 L HA -0.277 4.064 4.340 0.000 0.000 0.213 400 L C 2.493 179.356 176.870 -0.011 0.000 1.072 400 L CA 1.705 56.549 54.840 0.008 0.000 0.755 400 L CB -0.871 41.186 42.059 -0.004 0.000 0.889 400 L HN 0.135 nan 8.230 nan 0.000 0.432 401 V N -1.176 118.629 119.914 -0.183 0.000 2.380 401 V HA -0.354 3.766 4.120 0.000 0.000 0.251 401 V C 2.184 178.262 176.094 -0.028 0.000 1.063 401 V CA 2.055 64.240 62.300 -0.191 0.000 1.055 401 V CB -0.731 30.811 31.823 -0.468 0.000 0.657 401 V HN 0.455 nan 8.190 nan 0.000 0.455 402 Y N 1.549 121.799 120.300 -0.083 0.000 2.200 402 Y HA -0.234 4.316 4.550 0.000 0.000 0.290 402 Y C 2.611 178.580 175.900 0.115 0.000 1.137 402 Y CA 2.191 60.332 58.100 0.068 0.000 1.163 402 Y CB -0.508 38.089 38.460 0.227 0.000 0.988 402 Y HN 0.284 nan 8.280 nan 0.000 0.518 403 T N 0.482 115.269 114.554 0.388 0.000 2.821 403 T HA -0.146 4.204 4.350 0.000 0.000 0.267 403 T C 1.866 176.674 174.700 0.179 0.000 1.046 403 T CA 1.433 63.760 62.100 0.378 0.000 1.139 403 T CB -0.182 68.875 68.868 0.315 0.000 0.871 403 T HN 0.240 nan 8.240 nan 0.000 0.454 404 K N 1.124 121.585 120.400 0.102 0.000 1.985 404 K HA -0.165 4.156 4.320 0.000 0.000 0.210 404 K C 2.366 178.966 176.600 0.000 0.000 1.047 404 K CA 1.624 57.953 56.287 0.071 0.000 0.932 404 K CB -0.187 32.353 32.500 0.068 0.000 0.716 404 K HN 0.340 nan 8.250 nan 0.000 0.439 405 E N -0.825 119.341 120.200 -0.058 0.000 2.108 405 E HA -0.214 4.137 4.350 0.000 0.000 0.203 405 E C 1.560 177.992 176.600 -0.279 0.000 1.022 405 E CA 2.430 58.758 56.400 -0.121 0.000 0.823 405 E CB 0.066 29.649 29.700 -0.194 0.000 0.744 405 E HN 0.474 nan 8.360 nan 0.000 0.456 406 T N -2.210 112.033 114.554 -0.518 0.000 2.990 406 T HA 0.059 4.409 4.350 0.000 0.000 0.249 406 T C 0.706 174.682 174.700 -1.207 0.000 1.039 406 T CA 0.195 61.788 62.100 -0.846 0.000 1.036 406 T CB 0.152 68.393 68.868 -1.045 0.000 0.994 406 T HN 0.130 nan 8.240 nan 0.000 0.489 407 Y N 0.720 120.741 120.300 -0.464 0.000 2.527 407 Y HA 0.239 4.789 4.550 0.001 0.000 0.247 407 Y C 0.282 176.009 175.900 -0.288 0.000 1.138 407 Y CA -1.460 56.443 58.100 -0.328 0.000 1.228 407 Y CB -0.228 38.187 38.460 -0.076 0.000 1.252 407 Y HN 0.276 nan 8.280 nan 0.000 0.531 408 H N 0.028 119.174 119.070 0.126 0.000 2.000 408 H HA -0.141 4.416 4.556 0.000 0.000 0.321 408 H C 0.236 175.672 175.328 0.179 0.000 0.878 408 H CA 0.793 56.910 56.048 0.114 0.000 1.061 408 H CB -1.438 28.364 29.762 0.066 0.000 1.579 408 H HN 0.229 nan 8.280 nan 0.000 0.316 409 V N 1.207 121.276 119.914 0.259 0.000 2.432 409 V HA 0.192 4.312 4.120 0.000 0.000 0.275 409 V C -1.126 175.108 176.094 0.234 0.000 1.043 409 V CA -1.440 61.053 62.300 0.321 0.000 0.925 409 V CB 1.715 33.750 31.823 0.353 0.000 0.985 409 V HN 0.092 nan 8.190 nan 0.000 0.466 410 P HA -0.125 nan 4.420 nan 0.000 0.212 410 P C 0.074 177.439 177.300 0.108 0.000 1.174 410 P CA 1.776 64.945 63.100 0.116 0.000 0.934 410 P CB -0.207 31.526 31.700 0.055 0.000 0.791 411 V N -1.819 118.179 119.914 0.140 0.000 2.495 411 V HA 0.505 4.626 4.120 0.000 0.000 0.298 411 V C -0.503 175.632 176.094 0.069 0.000 1.031 411 V CA -0.948 61.381 62.300 0.049 0.000 0.871 411 V CB 1.803 33.661 31.823 0.060 0.000 0.988 411 V HN -0.141 nan 8.190 nan 0.000 0.432 412 L N 4.813 125.977 121.223 -0.099 0.000 2.386 412 L HA 0.656 4.996 4.340 0.000 0.000 0.271 412 L C -1.117 175.628 176.870 -0.208 0.000 0.993 412 L CA -0.857 53.975 54.840 -0.012 0.000 0.819 412 L CB 1.683 43.784 42.059 0.070 0.000 1.294 412 L HN 0.689 nan 8.230 nan 0.000 0.414 413 Y N 2.557 122.948 120.300 0.152 0.000 2.361 413 Y HA 0.450 5.001 4.550 0.001 0.000 0.337 413 Y C 0.125 176.119 175.900 0.157 0.000 0.965 413 Y CA -1.123 57.026 58.100 0.082 0.000 1.091 413 Y CB 2.236 40.705 38.460 0.014 0.000 1.182 413 Y HN 0.167 nan 8.280 nan 0.000 0.450 414 V N 3.787 123.920 119.914 0.365 0.000 2.381 414 V HA -0.011 4.109 4.120 0.000 0.000 0.257 414 V C 0.697 176.991 176.094 0.334 0.000 1.057 414 V CA 0.678 63.181 62.300 0.338 0.000 1.013 414 V CB 0.119 32.197 31.823 0.425 0.000 1.069 414 V HN 1.061 nan 8.190 nan 0.000 0.484 415 T N 1.221 115.919 114.554 0.239 0.000 3.037 415 T HA 0.246 4.596 4.350 0.000 0.000 0.252 415 T C 0.462 175.243 174.700 0.136 0.000 1.073 415 T CA 0.031 62.218 62.100 0.146 0.000 1.091 415 T CB 0.454 69.329 68.868 0.011 0.000 0.935 415 T HN 0.597 nan 8.240 nan 0.000 0.488 416 E N 0.866 121.124 120.200 0.097 0.000 2.260 416 E HA 0.594 4.944 4.350 0.000 0.000 0.266 416 E C -1.609 174.982 176.600 -0.015 0.000 0.887 416 E CA -0.447 56.007 56.400 0.090 0.000 0.777 416 E CB 2.175 31.854 29.700 -0.036 0.000 1.205 416 E HN 0.134 nan 8.360 nan 0.000 0.414 417 S N 1.754 117.508 115.700 0.090 0.000 2.592 417 S HA 0.803 5.273 4.470 0.000 0.000 0.275 417 S C -0.979 173.824 174.600 0.338 0.000 1.169 417 S CA -0.137 58.116 58.200 0.088 0.000 0.958 417 S CB 1.474 64.675 63.200 0.001 0.000 1.095 417 S HN 0.745 nan 8.310 nan 0.000 0.471 418 G N 2.994 111.982 108.800 0.314 0.000 2.340 418 G HA2 0.449 4.409 3.960 0.000 0.000 0.298 418 G HA3 0.449 4.409 3.960 0.000 0.000 0.298 418 G C -1.294 173.457 174.900 -0.248 0.000 1.498 418 G CA -0.496 44.711 45.100 0.177 0.000 0.847 418 G HN 1.088 nan 8.290 nan 0.000 0.594 419 M N 1.161 120.390 119.600 -0.619 0.000 2.336 419 M HA 0.816 5.296 4.480 0.000 0.000 0.342 419 M C -0.200 175.743 176.300 -0.594 0.000 1.128 419 M CA -0.924 53.935 55.300 -0.736 0.000 1.016 419 M CB 1.965 33.977 32.600 -0.979 0.000 1.665 419 M HN 0.698 nan 8.290 nan 0.000 0.445 420 V N 2.922 122.370 119.914 -0.777 0.000 3.237 420 V HA 0.328 4.448 4.120 0.000 0.000 0.305 420 V C -0.416 175.460 176.094 -0.363 0.000 1.096 420 V CA 0.353 62.090 62.300 -0.938 0.000 1.130 420 V CB 1.232 32.721 31.823 -0.557 0.000 1.048 420 V HN 1.069 nan 8.190 nan 0.000 0.484 421 E N 3.799 123.853 120.200 -0.243 0.000 2.347 421 E HA 0.253 4.603 4.350 0.000 0.000 0.285 421 E C -0.922 175.558 176.600 -0.199 0.000 0.925 421 E CA -0.659 55.659 56.400 -0.136 0.000 0.779 421 E CB 1.472 31.111 29.700 -0.101 0.000 1.233 421 E HN 0.861 nan 8.360 nan 0.000 0.414 422 E N 3.254 123.233 120.200 -0.369 0.000 2.413 422 E HA -0.049 4.301 4.350 0.000 0.000 0.263 422 E C -0.391 175.993 176.600 -0.359 0.000 1.015 422 E CA -0.144 55.763 56.400 -0.821 0.000 0.916 422 E CB 0.547 29.665 29.700 -0.970 0.000 0.947 422 E HN 0.407 nan 8.360 nan 0.000 0.440 423 N N 3.848 122.384 118.700 -0.275 0.000 2.807 423 N HA 0.033 4.774 4.740 0.000 0.000 0.259 423 N C -1.434 174.027 175.510 -0.082 0.000 1.149 423 N CA -0.247 52.755 53.050 -0.080 0.000 1.042 423 N CB 0.013 38.541 38.487 0.069 0.000 1.367 423 N HN 0.237 nan 8.380 nan 0.000 0.516 424 K N 1.128 121.476 120.400 -0.086 0.000 2.378 424 K HA 0.104 4.425 4.320 0.000 0.000 0.288 424 K C 0.591 177.179 176.600 -0.021 0.000 1.057 424 K CA -0.251 56.006 56.287 -0.051 0.000 0.971 424 K CB 0.244 32.717 32.500 -0.044 0.000 0.975 424 K HN 0.495 nan 8.250 nan 0.000 0.475 425 T N -0.075 114.476 114.554 -0.006 0.000 2.902 425 T HA 0.339 4.689 4.350 0.000 0.000 0.280 425 T C 0.067 174.764 174.700 -0.006 0.000 0.992 425 T CA -0.993 61.106 62.100 -0.000 0.000 1.015 425 T CB 0.815 69.691 68.868 0.014 0.000 1.044 425 T HN 0.673 nan 8.240 nan 0.000 0.520 426 K N -0.863 119.531 120.400 -0.011 0.000 3.470 426 K HA -0.136 4.184 4.320 0.000 0.000 0.305 426 K C 0.031 176.619 176.600 -0.021 0.000 1.363 426 K CA 1.034 57.313 56.287 -0.014 0.000 0.927 426 K CB -2.062 30.435 32.500 -0.005 0.000 1.355 426 K HN 0.853 nan 8.250 nan 0.000 0.466 427 I N -1.558 118.995 120.570 -0.028 0.000 2.569 427 I HA 0.463 4.633 4.170 0.000 0.000 0.296 427 I C 0.013 176.094 176.117 -0.060 0.000 1.028 427 I CA -1.390 59.886 61.300 -0.039 0.000 1.082 427 I CB 1.354 39.333 38.000 -0.035 0.000 1.264 427 I HN -0.111 nan 8.210 nan 0.000 0.429 428 L N 5.046 126.228 121.223 -0.068 0.000 2.467 428 L HA 0.099 4.440 4.340 0.000 0.000 0.270 428 L C 1.483 178.270 176.870 -0.139 0.000 1.205 428 L CA -0.027 54.756 54.840 -0.096 0.000 0.828 428 L CB 0.617 42.624 42.059 -0.086 0.000 1.101 428 L HN 0.745 nan 8.230 nan 0.000 0.479 429 L N 0.953 122.058 121.223 -0.197 0.000 2.081 429 L HA -0.247 4.093 4.340 0.000 0.000 0.212 429 L C 2.408 179.134 176.870 -0.240 0.000 1.080 429 L CA 1.541 56.197 54.840 -0.307 0.000 0.754 429 L CB -0.018 41.809 42.059 -0.387 0.000 0.893 429 L HN 0.859 nan 8.230 nan 0.000 0.433 430 S N -0.630 114.959 115.700 -0.184 0.000 2.407 430 S HA -0.287 4.183 4.470 0.000 0.000 0.235 430 S C 1.676 176.229 174.600 -0.079 0.000 1.036 430 S CA 1.889 60.014 58.200 -0.124 0.000 1.013 430 S CB -0.185 62.958 63.200 -0.096 0.000 0.820 430 S HN 0.544 nan 8.310 nan 0.000 0.476 431 E N 0.879 121.030 120.200 -0.082 0.000 2.065 431 E HA 0.127 4.477 4.350 0.000 0.000 0.191 431 E C 2.281 178.852 176.600 -0.048 0.000 0.960 431 E CA 0.547 56.916 56.400 -0.051 0.000 0.824 431 E CB -0.298 29.375 29.700 -0.045 0.000 0.793 431 E HN 0.387 nan 8.360 nan 0.000 0.459 432 A N 2.079 124.854 122.820 -0.075 0.000 2.054 432 A HA -0.266 4.054 4.320 0.000 0.000 0.223 432 A C 2.092 179.665 177.584 -0.019 0.000 1.169 432 A CA 2.139 54.143 52.037 -0.054 0.000 0.655 432 A CB -0.823 18.128 19.000 -0.081 0.000 0.812 432 A HN 0.407 nan 8.150 nan 0.000 0.462 433 R N -1.146 119.335 120.500 -0.032 0.000 2.317 433 R HA 0.152 4.493 4.340 0.000 0.000 0.208 433 R C 0.393 176.727 176.300 0.057 0.000 0.914 433 R CA 0.015 56.137 56.100 0.036 0.000 1.060 433 R CB -0.038 30.303 30.300 0.068 0.000 1.015 433 R HN 0.286 nan 8.270 nan 0.000 0.498 434 R N 2.952 123.471 120.500 0.033 0.000 4.071 434 R HA 0.029 4.369 4.340 0.000 0.000 0.220 434 R C -0.634 175.687 176.300 0.034 0.000 1.614 434 R CA -0.136 55.987 56.100 0.038 0.000 1.505 434 R CB 0.302 30.617 30.300 0.025 0.000 1.384 434 R HN 0.343 nan 8.270 nan 0.000 0.758 435 D N 0.699 121.128 120.400 0.048 0.000 3.134 435 D HA 0.056 4.696 4.640 0.000 0.000 0.248 435 D C 1.082 177.401 176.300 0.033 0.000 1.273 435 D CA -0.239 53.785 54.000 0.040 0.000 0.904 435 D CB 0.460 41.291 40.800 0.052 0.000 1.089 435 D HN 0.207 nan 8.370 nan 0.000 0.478 436 A N 1.602 124.435 122.820 0.023 0.000 1.893 436 A HA -0.366 3.955 4.320 0.000 0.000 0.222 436 A C 2.029 179.606 177.584 -0.011 0.000 1.309 436 A CA 1.936 53.974 52.037 0.001 0.000 0.681 436 A CB -0.816 18.184 19.000 0.001 0.000 0.842 436 A HN 0.459 nan 8.150 nan 0.000 0.468 437 E N -1.371 118.828 120.200 -0.001 0.000 2.169 437 E HA -0.296 4.055 4.350 0.000 0.000 0.202 437 E C 2.301 178.927 176.600 0.043 0.000 1.016 437 E CA 1.724 58.130 56.400 0.009 0.000 0.817 437 E CB -0.170 29.538 29.700 0.013 0.000 0.736 437 E HN 0.643 nan 8.360 nan 0.000 0.462 438 R N -0.040 120.485 120.500 0.041 0.000 2.090 438 R HA -0.081 4.259 4.340 0.000 0.000 0.228 438 R C 2.209 178.564 176.300 0.091 0.000 1.110 438 R CA 1.493 57.648 56.100 0.092 0.000 0.973 438 R CB -0.045 30.313 30.300 0.096 0.000 0.869 438 R HN 0.057 nan 8.270 nan 0.000 0.440 439 T N 0.753 115.267 114.554 -0.065 0.000 2.520 439 T HA -0.213 4.137 4.350 0.000 0.000 0.258 439 T C 1.159 175.593 174.700 -0.443 0.000 1.125 439 T CA 1.756 63.628 62.100 -0.380 0.000 1.206 439 T CB -0.676 67.995 68.868 -0.328 0.000 0.864 439 T HN 0.407 nan 8.240 nan 0.000 0.400 440 D N -0.338 119.904 120.400 -0.263 0.000 2.600 440 D HA -0.296 4.345 4.640 0.000 0.000 0.194 440 D C 1.762 178.021 176.300 -0.069 0.000 1.040 440 D CA 2.246 56.157 54.000 -0.150 0.000 0.871 440 D CB -0.470 40.290 40.800 -0.068 0.000 0.973 440 D HN 0.482 nan 8.370 nan 0.000 0.470 441 Y N 0.246 120.489 120.300 -0.095 0.000 2.102 441 Y HA -0.301 4.250 4.550 0.000 0.000 0.280 441 Y C 2.446 178.322 175.900 -0.040 0.000 1.178 441 Y CA 2.473 60.551 58.100 -0.037 0.000 1.146 441 Y CB -0.535 37.868 38.460 -0.094 0.000 0.968 441 Y HN 0.326 nan 8.280 nan 0.000 0.504 442 H N -0.223 118.912 119.070 0.107 0.000 2.403 442 H HA -0.100 4.456 4.556 0.001 0.000 0.298 442 H C 2.076 177.302 175.328 -0.171 0.000 1.059 442 H CA 1.425 57.499 56.048 0.044 0.000 1.363 442 H CB 0.029 29.767 29.762 -0.039 0.000 1.410 442 H HN 0.550 nan 8.280 nan 0.000 0.528 443 Q N 1.472 121.106 119.800 -0.276 0.000 1.900 443 Q HA -0.186 4.154 4.340 0.000 0.000 0.219 443 Q C 2.212 178.153 176.000 -0.097 0.000 1.012 443 Q CA 1.205 56.895 55.803 -0.187 0.000 0.876 443 Q CB -0.342 28.262 28.738 -0.224 0.000 0.952 443 Q HN 0.381 nan 8.270 nan 0.000 0.419 444 K N -0.139 120.194 120.400 -0.111 0.000 2.107 444 K HA -0.250 4.070 4.320 0.000 0.000 0.211 444 K C 2.014 178.496 176.600 -0.196 0.000 1.049 444 K CA 1.977 58.181 56.287 -0.138 0.000 0.927 444 K CB -0.346 32.064 32.500 -0.150 0.000 0.714 444 K HN 0.326 nan 8.250 nan 0.000 0.452 445 H N 0.296 119.237 119.070 -0.215 0.000 2.357 445 H HA -0.015 4.541 4.556 0.001 0.000 0.301 445 H C 2.004 177.287 175.328 -0.074 0.000 1.082 445 H CA 1.267 57.226 56.048 -0.148 0.000 1.342 445 H CB -0.124 29.541 29.762 -0.161 0.000 1.389 445 H HN 0.043 nan 8.280 nan 0.000 0.511 446 L N -0.276 120.907 121.223 -0.067 0.000 2.131 446 L HA -0.193 4.147 4.340 0.000 0.000 0.210 446 L C 2.608 179.554 176.870 0.126 0.000 1.092 446 L CA 0.843 55.629 54.840 -0.089 0.000 0.759 446 L CB -0.429 41.533 42.059 -0.162 0.000 0.903 446 L HN 0.353 nan 8.230 nan 0.000 0.435 447 A N -1.082 121.750 122.820 0.020 0.000 1.902 447 A HA -0.202 4.118 4.320 0.000 0.000 0.217 447 A C 2.507 180.060 177.584 -0.052 0.000 1.181 447 A CA 2.068 54.088 52.037 -0.028 0.000 0.623 447 A CB -0.594 18.360 19.000 -0.076 0.000 0.818 447 A HN 0.331 nan 8.150 nan 0.000 0.443 448 S N -0.670 114.992 115.700 -0.063 0.000 2.402 448 S HA -0.095 4.375 4.470 0.000 0.000 0.229 448 S C 1.857 176.517 174.600 0.100 0.000 1.021 448 S CA 1.334 59.512 58.200 -0.038 0.000 0.974 448 S CB -0.307 62.848 63.200 -0.076 0.000 0.800 448 S HN 0.360 nan 8.310 nan 0.000 0.484 449 V N 1.578 121.576 119.914 0.141 0.000 2.379 449 V HA -0.087 4.034 4.120 0.000 0.000 0.245 449 V C 2.451 178.707 176.094 0.271 0.000 1.044 449 V CA 1.510 63.960 62.300 0.250 0.000 1.036 449 V CB -0.604 31.401 31.823 0.303 0.000 0.664 449 V HN 0.382 nan 8.190 nan 0.000 0.453 450 R N 0.498 121.118 120.500 0.201 0.000 2.080 450 R HA -0.219 4.121 4.340 0.000 0.000 0.236 450 R C 2.025 178.308 176.300 -0.029 0.000 1.137 450 R CA 2.351 58.397 56.100 -0.090 0.000 0.943 450 R CB -0.453 29.580 30.300 -0.445 0.000 0.846 450 R HN 0.497 nan 8.270 nan 0.000 0.431 451 D N 0.171 120.557 120.400 -0.024 0.000 2.221 451 D HA -0.140 4.500 4.640 0.000 0.000 0.204 451 D C 1.622 178.078 176.300 0.260 0.000 0.982 451 D CA 1.383 55.367 54.000 -0.026 0.000 0.857 451 D CB -0.191 40.431 40.800 -0.298 0.000 0.934 451 D HN 0.407 nan 8.370 nan 0.000 0.475 452 A N 0.220 123.259 122.820 0.365 0.000 1.897 452 A HA -0.070 4.250 4.320 0.000 0.000 0.215 452 A C 2.263 179.959 177.584 0.188 0.000 1.181 452 A CA 0.705 52.928 52.037 0.311 0.000 0.620 452 A CB -0.542 18.581 19.000 0.205 0.000 0.821 452 A HN 0.179 nan 8.150 nan 0.000 0.443 453 I N -0.058 120.615 120.570 0.173 0.000 2.353 453 I HA -0.188 3.982 4.170 0.000 0.000 0.248 453 I C 1.622 177.797 176.117 0.097 0.000 1.119 453 I CA 1.214 62.602 61.300 0.147 0.000 1.417 453 I CB -0.324 37.781 38.000 0.175 0.000 1.078 453 I HN 0.174 nan 8.210 nan 0.000 0.421 454 D N 0.869 121.309 120.400 0.068 0.000 2.182 454 D HA -0.156 4.484 4.640 0.000 0.000 0.201 454 D C 0.825 177.162 176.300 0.062 0.000 0.986 454 D CA 1.196 55.218 54.000 0.037 0.000 0.847 454 D CB -0.322 40.473 40.800 -0.008 0.000 0.942 454 D HN 0.344 nan 8.370 nan 0.000 0.467 455 D N -1.402 119.062 120.400 0.105 0.000 2.587 455 D HA 0.369 5.010 4.640 0.000 0.000 0.233 455 D C 1.457 177.801 176.300 0.073 0.000 1.213 455 D CA 0.298 54.358 54.000 0.101 0.000 0.827 455 D CB 0.576 41.476 40.800 0.165 0.000 1.006 455 D HN 0.202 nan 8.370 nan 0.000 0.490 456 G N 0.006 108.847 108.800 0.069 0.000 2.475 456 G HA2 -0.278 3.682 3.960 0.000 0.000 0.209 456 G HA3 -0.278 3.682 3.960 0.000 0.000 0.209 456 G C 0.354 175.295 174.900 0.069 0.000 1.127 456 G CA -0.162 44.974 45.100 0.060 0.000 0.681 456 G HN 0.503 nan 8.290 nan 0.000 0.517 457 V N 2.259 122.215 119.914 0.070 0.000 2.557 457 V HA 0.508 4.628 4.120 0.000 0.000 0.301 457 V C 0.647 176.802 176.094 0.101 0.000 1.026 457 V CA 0.854 63.201 62.300 0.077 0.000 1.137 457 V CB 1.058 32.915 31.823 0.057 0.000 0.917 457 V HN 0.551 nan 8.190 nan 0.000 0.484 458 N N 5.856 124.610 118.700 0.089 0.000 3.298 458 N HA 0.212 4.953 4.740 0.000 0.000 0.292 458 N C -0.523 175.016 175.510 0.048 0.000 1.271 458 N CA -0.233 52.863 53.050 0.077 0.000 1.184 458 N CB -0.155 38.364 38.487 0.054 0.000 1.452 458 N HN 0.630 nan 8.380 nan 0.000 0.534 459 V N 1.927 121.918 119.914 0.128 0.000 2.715 459 V HA 0.112 4.233 4.120 0.000 0.000 0.299 459 V C 1.234 177.379 176.094 0.085 0.000 1.054 459 V CA 0.210 62.600 62.300 0.150 0.000 1.077 459 V CB 1.270 33.326 31.823 0.388 0.000 0.972 459 V HN 0.440 nan 8.190 nan 0.000 0.484 460 K N 1.984 122.198 120.400 -0.311 0.000 2.517 460 K HA 0.349 4.669 4.320 0.000 0.000 0.210 460 K C 0.408 176.312 176.600 -1.160 0.000 1.166 460 K CA 0.304 56.263 56.287 -0.547 0.000 1.030 460 K CB 1.699 33.925 32.500 -0.457 0.000 0.974 460 K HN 0.885 nan 8.250 nan 0.000 0.585 461 G N 0.892 108.961 108.800 -1.218 0.000 2.761 461 G HA2 0.274 4.234 3.960 0.000 0.000 0.296 461 G HA3 0.274 4.234 3.960 0.000 0.000 0.296 461 G C -2.336 172.377 174.900 -0.312 0.000 1.416 461 G CA -0.434 44.092 45.100 -0.956 0.000 1.105 461 G HN 0.003 nan 8.290 nan 0.000 0.565 462 Y N 1.736 121.801 120.300 -0.391 0.000 2.330 462 Y HA 0.760 5.311 4.550 0.000 0.000 0.336 462 Y C -1.162 174.635 175.900 -0.172 0.000 1.036 462 Y CA -1.651 56.485 58.100 0.060 0.000 1.125 462 Y CB 1.399 40.063 38.460 0.340 0.000 1.194 462 Y HN 0.354 nan 8.280 nan 0.000 0.469 463 F N 5.114 124.943 119.950 -0.202 0.000 2.610 463 F HA 0.355 4.882 4.527 0.000 0.000 0.355 463 F C -0.469 175.266 175.800 -0.108 0.000 1.140 463 F CA -1.042 56.914 58.000 -0.073 0.000 1.037 463 F CB 1.152 40.133 39.000 -0.032 0.000 1.287 463 F HN 0.117 nan 8.300 nan 0.000 0.457 464 V N 4.068 124.053 119.914 0.118 0.000 2.557 464 V HA -0.171 3.949 4.120 0.000 0.000 0.301 464 V C -0.193 176.117 176.094 0.361 0.000 1.026 464 V CA 0.159 62.576 62.300 0.195 0.000 1.137 464 V CB 0.279 32.164 31.823 0.102 0.000 0.917 464 V HN 0.703 nan 8.190 nan 0.000 0.484 465 W N 6.057 127.521 121.300 0.273 0.000 2.475 465 W HA 0.575 5.235 4.660 0.000 0.000 0.317 465 W C -0.065 176.688 176.519 0.389 0.000 1.046 465 W CA -0.667 56.851 57.345 0.288 0.000 1.215 465 W CB 1.915 31.531 29.460 0.260 0.000 1.335 465 W HN 0.688 nan 8.180 nan 0.000 0.471 466 S N 4.468 120.021 115.700 -0.244 0.000 2.607 466 S HA 0.373 4.844 4.470 0.000 0.000 0.303 466 S C 0.367 174.840 174.600 -0.211 0.000 1.086 466 S CA -0.700 56.942 58.200 -0.931 0.000 0.995 466 S CB 1.946 64.246 63.200 -1.501 0.000 1.084 466 S HN 0.455 nan 8.310 nan 0.000 0.507 467 F N 1.458 121.220 119.950 -0.313 0.000 2.046 467 F HA 0.188 4.715 4.527 0.000 0.000 0.297 467 F C 0.119 175.706 175.800 -0.354 0.000 1.123 467 F CA 0.419 58.266 58.000 -0.256 0.000 1.199 467 F CB -0.587 38.256 39.000 -0.261 0.000 0.972 467 F HN 0.541 nan 8.300 nan 0.000 0.474 468 F N 0.946 120.839 119.950 -0.094 0.000 2.432 468 F HA 0.270 4.797 4.527 0.000 0.000 0.329 468 F C 0.287 176.034 175.800 -0.089 0.000 1.076 468 F CA -1.460 56.429 58.000 -0.184 0.000 1.018 468 F CB 0.096 39.011 39.000 -0.141 0.000 1.201 468 F HN -0.251 nan 8.300 nan 0.000 0.489 469 D N 2.205 122.721 120.400 0.193 0.000 2.493 469 D HA 0.091 4.731 4.640 0.000 0.000 0.240 469 D C -0.038 176.445 176.300 0.305 0.000 1.142 469 D CA 0.427 54.559 54.000 0.220 0.000 0.872 469 D CB 0.199 41.076 40.800 0.128 0.000 1.173 469 D HN 0.635 nan 8.370 nan 0.000 0.467 470 N N 0.308 119.160 118.700 0.254 0.000 3.387 470 N HA 0.277 5.017 4.740 0.000 0.000 0.322 470 N C -0.973 174.540 175.510 0.006 0.000 1.588 470 N CA -0.815 52.323 53.050 0.147 0.000 0.778 470 N CB 0.675 39.173 38.487 0.019 0.000 1.883 470 N HN 0.226 nan 8.380 nan 0.000 0.628 471 F N 1.537 121.303 119.950 -0.307 0.000 2.434 471 F HA 0.172 4.699 4.527 0.001 0.000 0.358 471 F C 0.498 175.854 175.800 -0.740 0.000 1.136 471 F CA -0.326 57.248 58.000 -0.710 0.000 1.157 471 F CB 0.402 38.971 39.000 -0.717 0.000 1.167 471 F HN 0.333 nan 8.300 nan 0.000 0.539 472 E N 7.630 127.228 120.200 -1.004 0.000 2.467 472 E HA 0.008 4.358 4.350 0.000 0.000 0.321 472 E C -0.012 176.137 176.600 -0.750 0.000 1.388 472 E CA 0.092 56.064 56.400 -0.714 0.000 1.508 472 E CB -0.552 29.016 29.700 -0.221 0.000 1.250 472 E HN 0.796 nan 8.360 nan 0.000 0.500 473 W N 0.821 121.662 121.300 -0.765 0.000 1.816 473 W HA -0.476 4.185 4.660 0.000 0.000 0.276 473 W C 1.773 178.133 176.519 -0.264 0.000 1.064 473 W CA 1.629 58.653 57.345 -0.535 0.000 1.013 473 W CB -1.568 27.541 29.460 -0.584 0.000 0.878 473 W HN 0.546 nan 8.180 nan 0.000 0.555 474 N N -0.012 118.906 118.700 0.362 0.000 2.588 474 N HA -0.114 4.627 4.740 0.000 0.000 0.190 474 N C 1.004 176.635 175.510 0.202 0.000 1.094 474 N CA 1.492 54.800 53.050 0.429 0.000 0.921 474 N CB -0.272 38.601 38.487 0.644 0.000 0.959 474 N HN 0.191 nan 8.380 nan 0.000 0.448 475 L N -0.123 121.117 121.223 0.029 0.000 2.640 475 L HA 0.362 4.702 4.340 0.000 0.000 0.230 475 L C 1.733 178.485 176.870 -0.198 0.000 1.123 475 L CA 0.676 55.507 54.840 -0.015 0.000 0.900 475 L CB -0.738 41.347 42.059 0.043 0.000 1.146 475 L HN 0.419 nan 8.230 nan 0.000 0.484 476 G N 0.583 109.051 108.800 -0.554 0.000 2.665 476 G HA2 -0.421 3.540 3.960 0.000 0.000 0.326 476 G HA3 -0.421 3.540 3.960 0.000 0.000 0.326 476 G C 0.655 174.984 174.900 -0.952 0.000 1.231 476 G CA 0.969 45.518 45.100 -0.918 0.000 0.992 476 G HN 0.324 nan 8.290 nan 0.000 0.549 477 Y N 1.138 121.318 120.300 -0.200 0.000 2.612 477 Y HA 0.415 4.965 4.550 0.000 0.000 0.250 477 Y C 2.330 178.251 175.900 0.034 0.000 1.175 477 Y CA 0.302 58.262 58.100 -0.234 0.000 1.205 477 Y CB 0.004 38.231 38.460 -0.389 0.000 1.201 477 Y HN 0.551 nan 8.280 nan 0.000 0.532 478 I N -1.587 119.067 120.570 0.141 0.000 3.083 478 I HA -0.020 4.151 4.170 0.000 0.000 0.273 478 I C 0.766 176.950 176.117 0.110 0.000 1.297 478 I CA -0.030 61.363 61.300 0.155 0.000 1.452 478 I CB -0.885 37.219 38.000 0.174 0.000 1.078 478 I HN 0.204 nan 8.210 nan 0.000 0.484 479 C N -0.004 119.381 119.300 0.143 0.000 3.340 479 C HA 0.812 5.273 4.460 0.000 0.000 0.333 479 C C -0.539 174.572 174.990 0.202 0.000 1.464 479 C CA -1.139 57.936 59.018 0.096 0.000 1.337 479 C CB 1.779 29.610 27.740 0.153 0.000 1.740 479 C HN 0.414 nan 8.230 nan 0.000 0.450 480 R N -0.807 119.771 120.500 0.130 0.000 2.626 480 R HA 0.465 4.805 4.340 0.000 0.000 0.274 480 R C -1.510 174.840 176.300 0.083 0.000 1.031 480 R CA -0.443 55.769 56.100 0.186 0.000 0.898 480 R CB 1.649 32.015 30.300 0.111 0.000 1.222 480 R HN 0.872 nan 8.270 nan 0.000 0.455 481 Y N -0.429 119.941 120.300 0.117 0.000 2.432 481 Y HA 0.299 4.849 4.550 0.001 0.000 0.252 481 Y C 1.085 177.037 175.900 0.086 0.000 1.097 481 Y CA -0.073 58.101 58.100 0.123 0.000 1.250 481 Y CB 1.760 40.341 38.460 0.201 0.000 1.245 481 Y HN 0.797 nan 8.280 nan 0.000 0.522 482 G N 0.266 109.179 108.800 0.189 0.000 2.522 482 G HA2 0.378 4.338 3.960 0.000 0.000 0.304 482 G HA3 0.378 4.338 3.960 0.000 0.000 0.304 482 G C 0.690 175.658 174.900 0.114 0.000 1.210 482 G CA -0.370 44.799 45.100 0.114 0.000 0.960 482 G HN 0.291 nan 8.290 nan 0.000 0.497 483 I N -2.278 118.351 120.570 0.099 0.000 3.860 483 I HA 0.420 4.590 4.170 0.000 0.000 0.319 483 I C -0.304 175.835 176.117 0.036 0.000 1.279 483 I CA -0.008 61.363 61.300 0.119 0.000 1.220 483 I CB 0.168 38.296 38.000 0.213 0.000 1.027 483 I HN -0.029 nan 8.210 nan 0.000 0.428 484 I N 2.779 123.300 120.570 -0.081 0.000 2.382 484 I HA 0.269 4.439 4.170 0.000 0.000 0.286 484 I C -0.081 176.086 176.117 0.083 0.000 1.002 484 I CA -0.397 60.860 61.300 -0.070 0.000 1.135 484 I CB 0.648 38.459 38.000 -0.314 0.000 1.288 484 I HN 0.175 nan 8.210 nan 0.000 0.448 485 H N 6.492 125.589 119.070 0.045 0.000 2.964 485 H HA 0.279 4.836 4.556 0.000 0.000 0.328 485 H C -1.402 173.941 175.328 0.025 0.000 1.030 485 H CA 0.388 56.456 56.048 0.034 0.000 1.445 485 H CB 1.194 30.986 29.762 0.049 0.000 1.449 485 H HN 0.307 nan 8.280 nan 0.000 0.581 486 V N 6.133 125.690 119.914 -0.595 0.000 2.531 486 V HA 0.014 4.135 4.120 0.000 0.000 0.301 486 V C 0.111 175.780 176.094 -0.708 0.000 1.034 486 V CA -1.014 61.052 62.300 -0.391 0.000 0.865 486 V CB 1.754 33.505 31.823 -0.120 0.000 0.995 486 V HN 0.784 nan 8.190 nan 0.000 0.424 487 D N 3.432 123.636 120.400 -0.328 0.000 2.344 487 D HA 0.115 4.756 4.640 0.000 0.000 0.253 487 D C 0.820 177.022 176.300 -0.163 0.000 1.255 487 D CA 0.110 53.958 54.000 -0.252 0.000 0.894 487 D CB 0.620 41.390 40.800 -0.050 0.000 1.067 487 D HN 0.612 nan 8.370 nan 0.000 0.492 488 Y N 2.471 122.691 120.300 -0.135 0.000 2.384 488 Y HA -0.182 4.368 4.550 0.000 0.000 0.289 488 Y C 2.446 178.227 175.900 -0.198 0.000 1.152 488 Y CA 0.235 58.224 58.100 -0.184 0.000 1.258 488 Y CB 0.334 38.573 38.460 -0.369 0.000 0.979 488 Y HN 0.298 nan 8.280 nan 0.000 0.549 489 K N 0.177 120.505 120.400 -0.120 0.000 2.017 489 K HA -0.095 4.226 4.320 0.000 0.000 0.207 489 K C 2.357 178.553 176.600 -0.673 0.000 1.035 489 K CA 1.400 57.508 56.287 -0.298 0.000 0.947 489 K CB -0.426 31.960 32.500 -0.191 0.000 0.749 489 K HN 0.260 nan 8.250 nan 0.000 0.443 490 S N -0.012 115.417 115.700 -0.452 0.000 2.481 490 S HA -0.073 4.397 4.470 0.000 0.000 0.231 490 S C 0.956 175.268 174.600 -0.480 0.000 0.996 490 S CA 0.667 58.589 58.200 -0.464 0.000 0.942 490 S CB -0.654 62.422 63.200 -0.207 0.000 0.768 490 S HN 0.450 nan 8.310 nan 0.000 0.520 491 F N -0.153 119.762 119.950 -0.059 0.000 2.748 491 F HA -0.190 4.338 4.527 0.000 0.000 0.370 491 F C 0.533 176.285 175.800 -0.079 0.000 0.620 491 F CA 0.487 58.441 58.000 -0.077 0.000 1.233 491 F CB -2.177 36.781 39.000 -0.070 0.000 1.708 491 F HN 0.251 nan 8.300 nan 0.000 0.298 492 E N 1.891 122.124 120.200 0.054 0.000 2.415 492 E HA 0.252 4.602 4.350 0.000 0.000 0.262 492 E C 0.233 176.877 176.600 0.073 0.000 1.038 492 E CA 0.287 56.718 56.400 0.052 0.000 0.921 492 E CB 0.580 30.301 29.700 0.035 0.000 0.950 492 E HN 0.267 nan 8.360 nan 0.000 0.438 493 R N 2.298 122.854 120.500 0.093 0.000 2.451 493 R HA 0.268 4.608 4.340 0.000 0.000 0.307 493 R C -1.339 175.080 176.300 0.197 0.000 0.965 493 R CA -0.552 55.617 56.100 0.115 0.000 0.865 493 R CB 1.050 31.372 30.300 0.038 0.000 1.174 493 R HN 0.429 nan 8.270 nan 0.000 0.455 494 Y N 4.453 124.820 120.300 0.111 0.000 2.376 494 Y HA 0.429 4.979 4.550 0.000 0.000 0.340 494 Y C -2.292 173.654 175.900 0.077 0.000 0.965 494 Y CA -2.529 55.612 58.100 0.069 0.000 1.078 494 Y CB 1.849 40.325 38.460 0.027 0.000 1.193 494 Y HN 0.443 nan 8.280 nan 0.000 0.452 495 P HA 0.064 nan 4.420 nan 0.000 0.271 495 P C -1.005 176.286 177.300 -0.015 0.000 1.226 495 P CA 0.018 63.026 63.100 -0.153 0.000 0.765 495 P CB 0.911 32.476 31.700 -0.226 0.000 0.835 496 K N 2.706 123.154 120.400 0.080 0.000 2.230 496 K HA 0.036 4.357 4.320 0.000 0.000 0.253 496 K C 1.618 178.289 176.600 0.117 0.000 1.008 496 K CA -0.426 55.933 56.287 0.119 0.000 0.910 496 K CB 0.542 33.119 32.500 0.128 0.000 0.994 496 K HN 0.414 nan 8.250 nan 0.000 0.495 497 E N 1.091 121.366 120.200 0.124 0.000 2.070 497 E HA -0.221 4.130 4.350 0.000 0.000 0.197 497 E C 2.041 178.765 176.600 0.206 0.000 1.004 497 E CA 2.008 58.492 56.400 0.141 0.000 0.805 497 E CB -0.432 29.338 29.700 0.117 0.000 0.744 497 E HN 0.747 nan 8.360 nan 0.000 0.451 498 S N 1.420 117.241 115.700 0.203 0.000 2.378 498 S HA -0.291 4.180 4.470 0.000 0.000 0.229 498 S C 2.272 177.112 174.600 0.400 0.000 1.052 498 S CA 1.995 60.370 58.200 0.291 0.000 1.084 498 S CB -0.700 62.617 63.200 0.196 0.000 0.950 498 S HN 0.338 nan 8.310 nan 0.000 0.440 499 A N 1.977 124.962 122.820 0.276 0.000 1.892 499 A HA -0.061 4.259 4.320 0.000 0.000 0.218 499 A C 2.311 180.037 177.584 0.236 0.000 1.188 499 A CA 1.859 54.060 52.037 0.273 0.000 0.631 499 A CB -1.012 18.087 19.000 0.165 0.000 0.822 499 A HN 0.596 nan 8.150 nan 0.000 0.447 500 I N -2.236 118.444 120.570 0.184 0.000 2.179 500 I HA -0.281 3.889 4.170 0.000 0.000 0.242 500 I C 2.365 178.582 176.117 0.167 0.000 1.088 500 I CA 1.804 63.184 61.300 0.133 0.000 1.357 500 I CB -0.370 37.699 38.000 0.115 0.000 1.051 500 I HN 0.774 nan 8.210 nan 0.000 0.409 501 W N 0.927 122.299 121.300 0.120 0.000 2.317 501 W HA -0.356 4.305 4.660 0.001 0.000 0.318 501 W C 2.485 179.139 176.519 0.226 0.000 1.227 501 W CA 1.695 59.124 57.345 0.141 0.000 1.269 501 W CB -0.859 28.667 29.460 0.111 0.000 1.155 501 W HN 0.187 nan 8.180 nan 0.000 0.484 502 Y N 1.883 121.977 120.300 -0.344 0.000 2.242 502 Y HA -0.171 4.379 4.550 0.001 0.000 0.291 502 Y C 2.628 178.285 175.900 -0.405 0.000 1.137 502 Y CA 2.215 59.873 58.100 -0.737 0.000 1.181 502 Y CB -1.068 37.255 38.460 -0.227 0.000 0.989 502 Y HN 0.136 nan 8.280 nan 0.000 0.527 503 K N 0.145 120.463 120.400 -0.138 0.000 2.032 503 K HA -0.246 4.074 4.320 0.000 0.000 0.209 503 K C 1.697 178.174 176.600 -0.205 0.000 1.048 503 K CA 2.022 58.198 56.287 -0.185 0.000 0.927 503 K CB -0.199 32.248 32.500 -0.087 0.000 0.712 503 K HN 0.357 nan 8.250 nan 0.000 0.441 504 N N -0.196 118.404 118.700 -0.166 0.000 2.142 504 N HA -0.133 4.607 4.740 0.000 0.000 0.186 504 N C 1.519 176.902 175.510 -0.212 0.000 1.023 504 N CA 1.386 54.346 53.050 -0.150 0.000 0.852 504 N CB -0.248 38.197 38.487 -0.070 0.000 0.998 504 N HN 0.183 nan 8.380 nan 0.000 0.424 505 F N 1.433 121.100 119.950 -0.472 0.000 2.102 505 F HA 0.000 4.527 4.527 0.000 0.000 0.298 505 F C 1.751 177.268 175.800 -0.472 0.000 1.105 505 F CA 1.091 58.805 58.000 -0.477 0.000 1.239 505 F CB -0.307 38.225 39.000 -0.780 0.000 0.991 505 F HN -0.037 nan 8.300 nan 0.000 0.474 506 I N 0.537 120.808 120.570 -0.499 0.000 2.623 506 I HA -0.250 3.920 4.170 0.000 0.000 0.261 506 I C 1.523 177.361 176.117 -0.465 0.000 1.204 506 I CA 1.117 62.055 61.300 -0.604 0.000 1.444 506 I CB -0.617 37.070 38.000 -0.522 0.000 1.094 506 I HN 0.297 nan 8.210 nan 0.000 0.451 507 A N 0.765 123.355 122.820 -0.383 0.000 3.159 507 A HA 0.539 4.859 4.320 0.000 0.000 0.301 507 A C 0.824 178.269 177.584 -0.230 0.000 1.271 507 A CA -0.174 51.710 52.037 -0.255 0.000 0.998 507 A CB -0.874 18.012 19.000 -0.191 0.000 1.101 507 A HN 0.290 nan 8.150 nan 0.000 0.610 508 G N 0.000 108.634 108.800 -0.276 0.000 5.446 508 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 508 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 508 G CA 0.000 44.969 45.100 -0.218 0.000 0.502 508 G HN 0.000 nan 8.290 nan 0.000 0.925