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 2jf7_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 ATYVTNAVXX XXXXLSYETD DQVTKTFERN QKPIGHALYG DATA SEQUENCE GWQHVVPWGL YKLLVYTKET YHVPVLYVTE SGMVEENKTK ILLSEARRDA DATA SEQUENCE ERTDYHQKHL ASVRDAIDDG VNVKGYFVWS FFDNFEWNLG YICRYGIIHV DATA SEQUENCE DYKSFERYPK ESAIWYKNFI AGK 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 0.000 176.083 176.094 -0.018 0.000 1.182 37 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 37 V CB 0.000 31.843 31.823 0.033 0.000 1.184 38 V N 1.261 121.107 119.914 -0.113 0.000 2.852 38 V HA 0.830 4.950 4.120 -0.000 0.000 0.300 38 V C -1.073 175.042 176.094 0.035 0.000 1.205 38 V CA 0.146 62.480 62.300 0.057 0.000 0.940 38 V CB 2.481 34.406 31.823 0.170 0.000 1.047 38 V HN 0.866 nan 8.190 nan 0.000 0.429 39 H N 3.722 122.997 119.070 0.342 0.000 2.869 39 H HA 0.597 5.153 4.556 -0.000 0.000 0.342 39 H C 0.784 176.132 175.328 0.033 0.000 1.250 39 H CA -0.677 55.476 56.048 0.175 0.000 1.217 39 H CB 1.409 31.196 29.762 0.043 0.000 1.917 39 H HN 0.488 nan 8.280 nan 0.000 0.586 40 R N 1.029 121.349 120.500 -0.301 0.000 2.115 40 R HA -0.076 4.264 4.340 -0.000 0.000 0.226 40 R C 1.762 178.111 176.300 0.081 0.000 1.100 40 R CA 1.234 57.095 56.100 -0.398 0.000 0.980 40 R CB 0.025 29.959 30.300 -0.611 0.000 0.875 40 R HN 0.686 nan 8.270 nan 0.000 0.445 41 R N -0.083 120.445 120.500 0.047 0.000 2.285 41 R HA -0.058 4.282 4.340 -0.000 0.000 0.213 41 R C 0.256 176.594 176.300 0.063 0.000 1.068 41 R CA 1.352 57.483 56.100 0.052 0.000 1.004 41 R CB -0.139 30.161 30.300 -0.001 0.000 0.873 41 R HN 0.028 nan 8.270 nan 0.000 0.467 42 D N 0.180 120.632 120.400 0.086 0.000 2.363 42 D HA 0.047 4.687 4.640 -0.000 0.000 0.226 42 D C -0.392 175.694 176.300 -0.357 0.000 1.020 42 D CA 0.668 54.589 54.000 -0.132 0.000 0.892 42 D CB 0.015 40.682 40.800 -0.222 0.000 0.900 42 D HN 0.157 nan 8.370 nan 0.000 0.531 43 F N 0.081 120.018 119.950 -0.021 0.000 2.538 43 F HA 0.370 4.897 4.527 -0.000 0.000 0.325 43 F C -1.809 173.974 175.800 -0.028 0.000 1.066 43 F CA -2.662 55.273 58.000 -0.108 0.000 0.946 43 F CB 1.062 39.927 39.000 -0.226 0.000 1.199 43 F HN -0.361 nan 8.300 nan 0.000 0.473 44 P HA -0.062 nan 4.420 nan 0.000 0.267 44 P C 0.338 177.749 177.300 0.185 0.000 1.195 44 P CA 0.155 63.351 63.100 0.160 0.000 0.773 44 P CB 0.647 32.467 31.700 0.200 0.000 0.837 45 Q N 2.272 122.150 119.800 0.131 0.000 2.077 45 Q HA -0.246 4.094 4.340 -0.000 0.000 0.206 45 Q C 1.370 177.448 176.000 0.131 0.000 0.989 45 Q CA 2.448 58.319 55.803 0.115 0.000 0.853 45 Q CB -0.512 28.272 28.738 0.077 0.000 0.907 45 Q HN 0.586 nan 8.270 nan 0.000 0.418 46 D N -1.279 119.200 120.400 0.132 0.000 2.348 46 D HA -0.108 4.531 4.640 -0.000 0.000 0.211 46 D C 0.026 176.386 176.300 0.100 0.000 0.998 46 D CA -0.345 53.720 54.000 0.107 0.000 0.873 46 D CB -0.584 40.270 40.800 0.089 0.000 0.925 46 D HN 0.242 nan 8.370 nan 0.000 0.524 47 F N 1.291 121.214 119.950 -0.046 0.000 2.594 47 F HA -0.009 4.518 4.527 -0.000 0.000 0.384 47 F C 0.511 176.091 175.800 -0.367 0.000 1.060 47 F CA 0.447 58.331 58.000 -0.193 0.000 1.278 47 F CB 0.312 39.184 39.000 -0.214 0.000 0.977 47 F HN -0.158 nan 8.300 nan 0.000 0.576 48 I N 6.311 126.471 120.570 -0.682 0.000 2.359 48 I HA 0.218 4.388 4.170 -0.000 0.000 0.294 48 I C -0.935 174.695 176.117 -0.811 0.000 0.987 48 I CA -0.504 60.456 61.300 -0.567 0.000 1.225 48 I CB 0.958 38.679 38.000 -0.464 0.000 1.366 48 I HN 0.291 nan 8.210 nan 0.000 0.466 49 F N 3.991 123.795 119.950 -0.243 0.000 2.427 49 F HA 0.723 5.250 4.527 -0.000 0.000 0.348 49 F C 0.646 176.249 175.800 -0.328 0.000 1.125 49 F CA -0.513 57.364 58.000 -0.204 0.000 0.989 49 F CB 1.750 40.695 39.000 -0.093 0.000 1.165 49 F HN 0.456 nan 8.300 nan 0.000 0.442 50 G N 0.709 109.375 108.800 -0.223 0.000 2.921 50 G HA2 0.878 4.838 3.960 -0.000 0.000 0.291 50 G HA3 0.878 4.838 3.960 -0.000 0.000 0.291 50 G C -1.884 173.144 174.900 0.214 0.000 1.370 50 G CA -0.564 44.435 45.100 -0.168 0.000 0.847 50 G HN 0.856 nan 8.290 nan 0.000 0.532 51 A N -2.226 120.754 122.820 0.266 0.000 2.583 51 A HA 1.015 5.335 4.320 -0.000 0.000 0.289 51 A C -0.201 177.346 177.584 -0.063 0.000 1.151 51 A CA 0.050 52.216 52.037 0.216 0.000 0.695 51 A CB 1.520 20.617 19.000 0.161 0.000 1.290 51 A HN 2.224 nan 8.150 nan 0.000 0.419 52 G N -1.954 106.722 108.800 -0.207 0.000 2.682 52 G HA2 0.801 4.761 3.960 -0.000 0.000 0.290 52 G HA3 0.801 4.761 3.960 -0.000 0.000 0.290 52 G C -0.477 173.987 174.900 -0.727 0.000 1.425 52 G CA 0.095 44.850 45.100 -0.575 0.000 0.807 52 G HN 1.854 nan 8.290 nan 0.000 0.482 53 G N -1.183 107.313 108.800 -0.507 0.000 2.649 53 G HA2 0.791 4.751 3.960 -0.000 0.000 0.290 53 G HA3 0.791 4.751 3.960 -0.000 0.000 0.290 53 G C -0.694 174.257 174.900 0.086 0.000 1.426 53 G CA 0.455 45.351 45.100 -0.340 0.000 0.794 53 G HN 1.677 nan 8.290 nan 0.000 0.483 54 S N -1.302 114.421 115.700 0.037 0.000 2.599 54 S HA 0.729 5.199 4.470 -0.000 0.000 0.294 54 S C 1.298 175.902 174.600 0.007 0.000 1.094 54 S CA 0.478 58.653 58.200 -0.042 0.000 0.931 54 S CB 1.690 64.510 63.200 -0.634 0.000 1.093 54 S HN 1.860 nan 8.310 nan 0.000 0.488 55 A N 1.059 123.933 122.820 0.090 0.000 1.851 55 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 55 A C 1.879 179.506 177.584 0.072 0.000 1.195 55 A CA 1.884 54.013 52.037 0.153 0.000 0.622 55 A CB -1.604 17.551 19.000 0.259 0.000 0.831 55 A HN 1.073 nan 8.150 nan 0.000 0.444 56 Y N 0.621 120.901 120.300 -0.033 0.000 2.352 56 Y HA -0.139 4.411 4.550 -0.000 0.000 0.292 56 Y C 2.416 178.153 175.900 -0.272 0.000 1.136 56 Y CA 1.969 60.012 58.100 -0.095 0.000 1.227 56 Y CB -0.205 38.271 38.460 0.027 0.000 0.991 56 Y HN 0.469 nan 8.280 nan 0.000 0.545 57 Q N -2.383 117.192 119.800 -0.375 0.000 2.378 57 Q HA -0.081 4.259 4.340 -0.000 0.000 0.205 57 Q C 1.819 177.669 176.000 -0.249 0.000 0.954 57 Q CA 1.142 56.688 55.803 -0.429 0.000 0.901 57 Q CB 0.122 28.566 28.738 -0.490 0.000 0.981 57 Q HN 0.475 nan 8.270 nan 0.000 0.483 58 C N -1.087 118.099 119.300 -0.190 0.000 2.683 58 C HA 0.106 4.566 4.460 -0.000 0.000 0.491 58 C C 2.147 177.042 174.990 -0.158 0.000 1.342 58 C CA -0.256 58.697 59.018 -0.108 0.000 2.476 58 C CB 0.177 27.926 27.740 0.016 0.000 3.150 58 C HN 0.463 nan 8.230 nan 0.000 0.551 59 E N 1.000 121.106 120.200 -0.157 0.000 2.047 59 E HA 0.171 4.521 4.350 -0.000 0.000 0.191 59 E C 1.510 177.963 176.600 -0.246 0.000 0.987 59 E CA 1.190 57.487 56.400 -0.172 0.000 0.799 59 E CB -0.244 29.371 29.700 -0.142 0.000 0.752 59 E HN 0.627 nan 8.360 nan 0.000 0.449 60 G N 0.341 108.975 108.800 -0.277 0.000 2.575 60 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.267 60 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.267 60 G C 0.445 175.190 174.900 -0.258 0.000 1.264 60 G CA 0.275 45.223 45.100 -0.253 0.000 0.935 60 G HN 1.044 nan 8.290 nan 0.000 0.568 61 A N -2.592 120.108 122.820 -0.200 0.000 2.745 61 A HA -0.063 4.257 4.320 -0.000 0.000 0.296 61 A C 1.222 178.603 177.584 -0.339 0.000 1.500 61 A CA 2.334 54.182 52.037 -0.315 0.000 0.766 61 A CB -2.151 16.422 19.000 -0.711 0.000 1.030 61 A HN 2.579 nan 8.150 nan 0.000 0.489 62 Y N 0.029 120.195 120.300 -0.224 0.000 2.333 62 Y HA -0.129 4.421 4.550 -0.000 0.000 0.290 62 Y C 1.175 177.010 175.900 -0.109 0.000 1.144 62 Y CA 1.681 59.700 58.100 -0.134 0.000 1.228 62 Y CB -0.453 37.980 38.460 -0.046 0.000 0.985 62 Y HN 0.729 nan 8.280 nan 0.000 0.542 63 N N -0.582 117.507 118.700 -1.019 0.000 2.338 63 N HA 0.211 4.951 4.740 -0.000 0.000 0.251 63 N C -0.890 174.363 175.510 -0.428 0.000 1.199 63 N CA -0.489 52.068 53.050 -0.822 0.000 0.879 63 N CB 0.402 38.186 38.487 -1.172 0.000 1.159 63 N HN 0.403 nan 8.380 nan 0.000 0.514 64 E N -0.509 119.468 120.200 -0.371 0.000 2.281 64 E HA 0.395 4.745 4.350 -0.000 0.000 0.262 64 E C 0.298 176.741 176.600 -0.262 0.000 0.933 64 E CA -1.110 55.137 56.400 -0.255 0.000 0.809 64 E CB 1.529 31.114 29.700 -0.192 0.000 1.242 64 E HN 0.211 nan 8.360 nan 0.000 0.418 65 G N 1.740 110.473 108.800 -0.112 0.000 2.296 65 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.282 65 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.282 65 G C 0.133 175.009 174.900 -0.039 0.000 1.014 65 G CA 1.089 46.172 45.100 -0.028 0.000 0.812 65 G HN 0.877 nan 8.290 nan 0.000 0.508 66 N N -2.394 116.267 118.700 -0.065 0.000 2.782 66 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 66 N C 0.700 176.186 175.510 -0.041 0.000 1.101 66 N CA 1.169 54.194 53.050 -0.042 0.000 0.764 66 N CB -0.629 37.860 38.487 0.002 0.000 1.122 66 N HN 0.961 nan 8.380 nan 0.000 0.561 67 R N 1.107 121.554 120.500 -0.088 0.000 2.570 67 R HA 0.275 4.615 4.340 -0.000 0.000 0.277 67 R C 0.807 177.087 176.300 -0.034 0.000 1.039 67 R CA 0.571 56.639 56.100 -0.052 0.000 1.065 67 R CB 0.243 30.477 30.300 -0.109 0.000 0.964 67 R HN 0.230 nan 8.270 nan 0.000 0.428 68 G N 4.614 113.416 108.800 0.003 0.000 2.507 68 G HA2 0.318 4.278 3.960 -0.000 0.000 0.271 68 G HA3 0.318 4.278 3.960 -0.000 0.000 0.271 68 G C -2.364 172.559 174.900 0.038 0.000 1.189 68 G CA -1.260 43.841 45.100 0.003 0.000 0.859 68 G HN 0.549 nan 8.290 nan 0.000 0.542 69 P HA 0.167 nan 4.420 nan 0.000 0.275 69 P C 0.026 177.365 177.300 0.065 0.000 1.228 69 P CA -0.153 63.007 63.100 0.100 0.000 0.786 69 P CB 1.497 33.252 31.700 0.091 0.000 0.927 70 S N 1.661 117.422 115.700 0.103 0.000 2.747 70 S HA 0.338 4.808 4.470 -0.000 0.000 0.300 70 S C 1.566 176.207 174.600 0.068 0.000 1.121 70 S CA -0.780 57.474 58.200 0.088 0.000 0.995 70 S CB 0.411 63.698 63.200 0.145 0.000 1.113 70 S HN 0.472 nan 8.310 nan 0.000 0.547 71 I N -2.608 118.006 120.570 0.073 0.000 2.567 71 I HA 0.029 4.199 4.170 -0.000 0.000 0.257 71 I C 1.689 177.752 176.117 -0.091 0.000 1.184 71 I CA 0.914 62.209 61.300 -0.008 0.000 1.451 71 I CB -0.408 37.582 38.000 -0.017 0.000 1.089 71 I HN 0.637 nan 8.210 nan 0.000 0.441 72 W N 2.254 123.488 121.300 -0.110 0.000 2.476 72 W HA -0.046 4.614 4.660 -0.000 0.000 0.281 72 W C 2.022 178.417 176.519 -0.206 0.000 1.230 72 W CA 1.366 58.564 57.345 -0.245 0.000 1.287 72 W CB -0.208 28.860 29.460 -0.653 0.000 1.108 72 W HN 0.189 nan 8.180 nan 0.000 0.567 73 D N -0.816 119.605 120.400 0.036 0.000 2.104 73 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 73 D C 2.041 178.390 176.300 0.081 0.000 0.994 73 D CA 2.376 56.453 54.000 0.129 0.000 0.830 73 D CB -0.817 40.079 40.800 0.160 0.000 0.959 73 D HN -0.045 nan 8.370 nan 0.000 0.452 74 T N 0.310 114.901 114.554 0.061 0.000 2.607 74 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 74 T C 1.657 176.382 174.700 0.041 0.000 1.049 74 T CA 1.048 63.169 62.100 0.036 0.000 1.162 74 T CB -0.678 68.201 68.868 0.017 0.000 0.863 74 T HN 0.121 nan 8.240 nan 0.000 0.424 75 F N 1.427 121.286 119.950 -0.151 0.000 2.126 75 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 75 F C 2.655 178.408 175.800 -0.078 0.000 1.096 75 F CA 1.536 59.411 58.000 -0.208 0.000 1.255 75 F CB -0.765 37.939 39.000 -0.493 0.000 0.997 75 F HN 0.081 nan 8.300 nan 0.000 0.479 76 T N -0.848 113.757 114.554 0.086 0.000 2.942 76 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 76 T C 1.802 176.491 174.700 -0.019 0.000 1.062 76 T CA 1.436 63.588 62.100 0.087 0.000 1.139 76 T CB 0.024 69.088 68.868 0.326 0.000 0.883 76 T HN 0.390 nan 8.240 nan 0.000 0.468 77 Q N -0.243 119.541 119.800 -0.026 0.000 2.204 77 Q HA 0.211 4.551 4.340 -0.000 0.000 0.198 77 Q C 2.569 178.533 176.000 -0.059 0.000 0.946 77 Q CA 0.572 56.346 55.803 -0.048 0.000 0.859 77 Q CB 0.158 28.869 28.738 -0.045 0.000 0.946 77 Q HN 0.266 nan 8.270 nan 0.000 0.474 78 R N 0.461 120.920 120.500 -0.068 0.000 2.115 78 R HA 0.014 4.354 4.340 -0.000 0.000 0.226 78 R C 0.613 176.843 176.300 -0.117 0.000 1.100 78 R CA 1.267 57.323 56.100 -0.073 0.000 0.980 78 R CB 0.265 30.532 30.300 -0.055 0.000 0.875 78 R HN 0.123 nan 8.270 nan 0.000 0.445 79 S N -0.323 115.258 115.700 -0.200 0.000 2.317 79 S HA 0.253 4.723 4.470 -0.000 0.000 0.144 79 S C -2.106 172.324 174.600 -0.284 0.000 1.660 79 S CA -1.184 56.866 58.200 -0.250 0.000 1.273 79 S CB 1.608 64.627 63.200 -0.302 0.000 1.330 79 S HN -0.083 nan 8.310 nan 0.000 0.395 80 P HA -0.010 nan 4.420 nan 0.000 0.225 80 P C 1.562 178.815 177.300 -0.078 0.000 1.148 80 P CA 1.083 64.124 63.100 -0.098 0.000 0.779 80 P CB -0.045 31.628 31.700 -0.044 0.000 0.780 81 A N 1.003 123.769 122.820 -0.091 0.000 2.024 81 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 81 A C 2.163 179.709 177.584 -0.062 0.000 1.164 81 A CA 1.384 53.385 52.037 -0.060 0.000 0.643 81 A CB -0.903 18.062 19.000 -0.058 0.000 0.806 81 A HN 0.068 nan 8.150 nan 0.000 0.451 82 K N -0.402 119.910 120.400 -0.148 0.000 2.362 82 K HA 0.006 4.326 4.320 -0.000 0.000 0.200 82 K C 0.262 176.874 176.600 0.020 0.000 1.046 82 K CA 0.413 56.624 56.287 -0.128 0.000 0.952 82 K CB -0.210 32.024 32.500 -0.443 0.000 0.753 82 K HN 0.421 nan 8.250 nan 0.000 0.466 83 I N 0.344 120.932 120.570 0.030 0.000 2.428 83 I HA 0.050 4.220 4.170 -0.000 0.000 0.296 83 I C 1.852 178.032 176.117 0.104 0.000 0.985 83 I CA -0.171 61.211 61.300 0.137 0.000 1.260 83 I CB 1.244 39.361 38.000 0.194 0.000 1.389 83 I HN -0.100 nan 8.210 nan 0.000 0.484 84 S N 2.968 118.736 115.700 0.113 0.000 2.387 84 S HA -0.187 4.283 4.470 -0.000 0.000 0.230 84 S C 1.003 175.657 174.600 0.089 0.000 1.035 84 S CA 2.176 60.431 58.200 0.092 0.000 1.014 84 S CB -0.156 63.099 63.200 0.092 0.000 0.836 84 S HN 0.830 nan 8.310 nan 0.000 0.466 85 D N -2.112 118.352 120.400 0.107 0.000 2.535 85 D HA 0.297 4.937 4.640 -0.000 0.000 0.229 85 D C 0.999 177.358 176.300 0.098 0.000 1.238 85 D CA 0.613 54.675 54.000 0.103 0.000 0.824 85 D CB -0.501 40.373 40.800 0.124 0.000 1.045 85 D HN 0.376 nan 8.370 nan 0.000 0.500 86 G N 0.794 109.650 108.800 0.093 0.000 2.168 86 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.263 86 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.263 86 G C 0.548 175.508 174.900 0.099 0.000 0.977 86 G CA 0.779 45.921 45.100 0.071 0.000 0.659 86 G HN 0.835 nan 8.290 nan 0.000 0.533 87 S N -0.268 115.539 115.700 0.177 0.000 2.661 87 S HA 0.719 5.189 4.470 -0.000 0.000 0.265 87 S C 0.125 174.849 174.600 0.208 0.000 1.225 87 S CA 0.439 58.772 58.200 0.222 0.000 0.986 87 S CB 1.619 65.074 63.200 0.424 0.000 1.008 87 S HN 1.615 nan 8.310 nan 0.000 0.565 88 N N -2.167 116.564 118.700 0.050 0.000 3.039 88 N HA 0.513 5.253 4.740 -0.000 0.000 0.257 88 N C -0.063 174.987 175.510 -0.766 0.000 1.497 88 N CA -0.621 52.275 53.050 -0.257 0.000 0.861 88 N CB 0.402 38.806 38.487 -0.138 0.000 1.479 88 N HN 0.678 nan 8.380 nan 0.000 0.547 89 G N -0.957 107.268 108.800 -0.959 0.000 3.383 89 G HA2 0.019 3.978 3.960 -0.000 0.000 0.251 89 G HA3 0.019 3.978 3.960 -0.000 0.000 0.251 89 G C 0.169 174.668 174.900 -0.669 0.000 1.203 89 G CA -0.277 44.062 45.100 -1.267 0.000 0.852 89 G HN 0.494 nan 8.290 nan 0.000 0.531 90 N N 1.131 119.571 118.700 -0.434 0.000 2.018 90 N HA -0.126 4.613 4.740 -0.000 0.000 0.196 90 N C 2.082 177.555 175.510 -0.061 0.000 1.043 90 N CA 1.344 54.217 53.050 -0.295 0.000 0.856 90 N CB -0.050 38.261 38.487 -0.293 0.000 1.042 90 N HN 0.268 nan 8.380 nan 0.000 0.423 91 Q N -0.416 119.329 119.800 -0.092 0.000 2.396 91 Q HA 0.473 4.813 4.340 -0.000 0.000 0.209 91 Q C 0.956 176.825 176.000 -0.218 0.000 0.906 91 Q CA 0.490 56.235 55.803 -0.098 0.000 0.927 91 Q CB 0.220 29.004 28.738 0.075 0.000 1.069 91 Q HN 0.349 nan 8.270 nan 0.000 0.523 92 A N 0.948 123.646 122.820 -0.203 0.000 5.324 92 A HA -0.324 3.996 4.320 -0.000 0.000 0.337 92 A C 0.948 178.521 177.584 -0.017 0.000 1.730 92 A CA 1.966 53.910 52.037 -0.154 0.000 0.711 92 A CB -1.410 17.385 19.000 -0.342 0.000 1.434 92 A HN 0.372 nan 8.150 nan 0.000 0.400 93 I N 1.502 122.002 120.570 -0.116 0.000 3.974 93 I HA 0.253 4.423 4.170 -0.000 0.000 0.334 93 I C 0.824 176.660 176.117 -0.469 0.000 1.437 93 I CA 0.985 62.211 61.300 -0.123 0.000 1.113 93 I CB -0.354 37.662 38.000 0.027 0.000 1.063 93 I HN 0.644 nan 8.210 nan 0.000 0.400 94 N N -0.704 117.645 118.700 -0.584 0.000 2.747 94 N HA -0.252 4.488 4.740 -0.000 0.000 0.249 94 N C 1.145 176.473 175.510 -0.304 0.000 1.107 94 N CA 0.563 53.261 53.050 -0.587 0.000 0.707 94 N CB -1.156 36.623 38.487 -1.180 0.000 1.054 94 N HN 0.428 nan 8.380 nan 0.000 0.555 95 C N -0.565 118.596 119.300 -0.232 0.000 2.432 95 C HA -0.114 4.346 4.460 -0.000 0.000 0.280 95 C C 2.206 177.181 174.990 -0.026 0.000 1.353 95 C CA 0.949 59.895 59.018 -0.119 0.000 1.766 95 C CB -1.534 26.160 27.740 -0.077 0.000 1.924 95 C HN 0.718 nan 8.230 nan 0.000 0.509 96 Y N 0.540 120.639 120.300 -0.334 0.000 2.333 96 Y HA -0.181 4.369 4.550 -0.000 0.000 0.290 96 Y C 2.572 178.249 175.900 -0.373 0.000 1.144 96 Y CA 1.772 59.492 58.100 -0.633 0.000 1.228 96 Y CB -0.395 37.492 38.460 -0.956 0.000 0.985 96 Y HN 0.478 nan 8.280 nan 0.000 0.542 97 H N -1.589 117.467 119.070 -0.023 0.000 2.639 97 H HA 0.232 4.788 4.556 -0.000 0.000 0.267 97 H C 1.131 176.433 175.328 -0.045 0.000 0.958 97 H CA 0.876 56.904 56.048 -0.034 0.000 1.221 97 H CB 0.202 29.946 29.762 -0.030 0.000 1.446 97 H HN 0.415 nan 8.280 nan 0.000 0.512 98 M N 1.010 120.646 119.600 0.060 0.000 2.475 98 M HA 0.073 4.553 4.480 -0.000 0.000 0.283 98 M C 1.274 177.570 176.300 -0.006 0.000 1.165 98 M CA -0.314 54.975 55.300 -0.018 0.000 0.976 98 M CB 0.109 32.678 32.600 -0.053 0.000 1.428 98 M HN 0.157 nan 8.290 nan 0.000 0.495 99 Y N 0.262 120.600 120.300 0.064 0.000 2.165 99 Y HA -0.116 4.434 4.550 -0.000 0.000 0.286 99 Y C 1.853 177.798 175.900 0.074 0.000 1.155 99 Y CA 1.338 59.531 58.100 0.154 0.000 1.164 99 Y CB -0.718 37.938 38.460 0.327 0.000 0.978 99 Y HN 0.042 nan 8.280 nan 0.000 0.513 100 K N 0.534 120.596 120.400 -0.563 0.000 2.032 100 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 100 K C 2.223 178.746 176.600 -0.128 0.000 1.048 100 K CA 1.882 57.962 56.287 -0.345 0.000 0.927 100 K CB -0.281 31.966 32.500 -0.422 0.000 0.712 100 K HN 0.616 nan 8.250 nan 0.000 0.441 101 E N 1.139 121.280 120.200 -0.099 0.000 2.077 101 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 101 E C 1.249 177.888 176.600 0.065 0.000 0.989 101 E CA 1.619 58.008 56.400 -0.018 0.000 0.800 101 E CB 0.058 29.748 29.700 -0.016 0.000 0.746 101 E HN 0.170 nan 8.360 nan 0.000 0.452 102 D N 0.520 120.986 120.400 0.111 0.000 2.104 102 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 102 D C 1.995 178.438 176.300 0.238 0.000 0.994 102 D CA 1.213 55.397 54.000 0.308 0.000 0.830 102 D CB -0.182 40.829 40.800 0.351 0.000 0.959 102 D HN 0.330 nan 8.370 nan 0.000 0.452 103 I N 0.607 121.219 120.570 0.070 0.000 2.439 103 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 103 I C 2.368 178.469 176.117 -0.027 0.000 1.139 103 I CA 0.711 61.976 61.300 -0.059 0.000 1.438 103 I CB -0.105 37.807 38.000 -0.147 0.000 1.085 103 I HN -0.054 nan 8.210 nan 0.000 0.427 104 K N 1.642 122.043 120.400 0.001 0.000 2.074 104 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 104 K C 2.091 178.718 176.600 0.046 0.000 1.048 104 K CA 1.798 58.089 56.287 0.007 0.000 0.926 104 K CB -0.166 32.334 32.500 -0.000 0.000 0.713 104 K HN 0.294 nan 8.250 nan 0.000 0.444 105 I N 0.800 121.441 120.570 0.118 0.000 2.315 105 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 105 I C 2.496 178.773 176.117 0.267 0.000 1.117 105 I CA 0.975 62.388 61.300 0.189 0.000 1.404 105 I CB -0.158 38.005 38.000 0.271 0.000 1.071 105 I HN 0.199 nan 8.210 nan 0.000 0.419 106 M N 0.342 120.059 119.600 0.195 0.000 2.073 106 M HA -0.287 4.193 4.480 -0.000 0.000 0.258 106 M C 2.433 178.701 176.300 -0.052 0.000 1.070 106 M CA 1.933 57.183 55.300 -0.083 0.000 1.103 106 M CB -0.536 31.870 32.600 -0.324 0.000 1.321 106 M HN 0.092 nan 8.290 nan 0.000 0.405 107 K N 0.351 120.725 120.400 -0.042 0.000 2.097 107 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 107 K C 1.930 178.517 176.600 -0.022 0.000 1.049 107 K CA 1.534 57.794 56.287 -0.045 0.000 0.933 107 K CB -0.011 32.461 32.500 -0.046 0.000 0.717 107 K HN 0.419 nan 8.250 nan 0.000 0.442 108 Q N -0.633 119.173 119.800 0.010 0.000 2.226 108 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 108 Q C 1.617 177.628 176.000 0.018 0.000 0.975 108 Q CA 1.758 57.567 55.803 0.009 0.000 0.866 108 Q CB 0.158 28.906 28.738 0.015 0.000 0.915 108 Q HN 0.314 nan 8.270 nan 0.000 0.440 109 T N -1.119 113.474 114.554 0.064 0.000 3.055 109 T HA 0.059 4.409 4.350 -0.000 0.000 0.265 109 T C 1.220 175.887 174.700 -0.055 0.000 1.111 109 T CA 0.826 62.971 62.100 0.075 0.000 1.118 109 T CB 0.089 69.121 68.868 0.273 0.000 0.909 109 T HN 0.587 nan 8.240 nan 0.000 0.501 110 G N 1.158 109.909 108.800 -0.082 0.000 2.143 110 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.249 110 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.249 110 G C -0.012 174.783 174.900 -0.174 0.000 0.981 110 G CA -0.382 44.637 45.100 -0.136 0.000 0.665 110 G HN 0.421 nan 8.290 nan 0.000 0.528 111 L N 0.666 121.790 121.223 -0.165 0.000 2.653 111 L HA 0.133 4.473 4.340 -0.000 0.000 0.288 111 L C 1.609 178.410 176.870 -0.115 0.000 1.243 111 L CA 1.479 56.221 54.840 -0.163 0.000 0.906 111 L CB 0.332 42.268 42.059 -0.204 0.000 1.154 111 L HN 0.464 nan 8.230 nan 0.000 0.498 112 E N 0.395 120.537 120.200 -0.096 0.000 2.276 112 E HA 0.079 4.429 4.350 -0.000 0.000 0.193 112 E C 0.217 176.796 176.600 -0.035 0.000 0.983 112 E CA 0.371 56.733 56.400 -0.064 0.000 0.861 112 E CB 0.533 30.198 29.700 -0.058 0.000 0.817 112 E HN 0.563 nan 8.360 nan 0.000 0.485 113 S N -0.752 114.940 115.700 -0.013 0.000 2.550 113 S HA 0.382 4.852 4.470 -0.000 0.000 0.270 113 S C -2.108 172.615 174.600 0.204 0.000 1.145 113 S CA -0.736 57.515 58.200 0.084 0.000 0.852 113 S CB 1.075 64.326 63.200 0.085 0.000 1.119 113 S HN 0.152 nan 8.310 nan 0.000 0.465 114 Y N 2.670 123.019 120.300 0.082 0.000 2.331 114 Y HA 0.570 5.120 4.550 -0.000 0.000 0.334 114 Y C -0.116 175.899 175.900 0.192 0.000 0.960 114 Y CA -0.639 57.530 58.100 0.115 0.000 1.130 114 Y CB 1.243 39.727 38.460 0.040 0.000 1.164 114 Y HN 0.694 nan 8.280 nan 0.000 0.458 115 R N 6.865 127.187 120.500 -0.298 0.000 2.216 115 R HA 0.378 4.718 4.340 -0.000 0.000 0.332 115 R C -1.343 174.857 176.300 -0.167 0.000 1.056 115 R CA -0.298 55.631 56.100 -0.285 0.000 0.901 115 R CB 0.448 30.508 30.300 -0.400 0.000 1.039 115 R HN 0.622 nan 8.270 nan 0.000 0.456 116 F N -0.704 119.224 119.950 -0.037 0.000 2.650 116 F HA 0.663 5.189 4.527 -0.000 0.000 0.320 116 F C -0.636 175.205 175.800 0.069 0.000 1.091 116 F CA -1.164 56.902 58.000 0.110 0.000 0.962 116 F CB 1.474 40.712 39.000 0.397 0.000 1.363 116 F HN 0.348 nan 8.300 nan 0.000 0.482 117 S N 1.392 117.212 115.700 0.201 0.000 2.566 117 S HA 0.759 5.229 4.470 -0.000 0.000 0.298 117 S C -1.007 173.686 174.600 0.156 0.000 1.083 117 S CA -0.771 57.458 58.200 0.049 0.000 0.978 117 S CB 1.480 64.753 63.200 0.121 0.000 1.073 117 S HN 0.746 nan 8.310 nan 0.000 0.491 118 I N 2.438 123.006 120.570 -0.004 0.000 2.365 118 I HA 0.267 4.436 4.170 -0.000 0.000 0.291 118 I C 0.592 176.823 176.117 0.190 0.000 1.004 118 I CA -0.451 60.769 61.300 -0.134 0.000 1.311 118 I CB 1.774 39.581 38.000 -0.322 0.000 1.401 118 I HN 0.782 nan 8.210 nan 0.000 0.491 119 S N 6.648 122.554 115.700 0.342 0.000 2.429 119 S HA -0.031 4.439 4.470 -0.000 0.000 0.292 119 S C 0.873 175.702 174.600 0.381 0.000 1.183 119 S CA -0.374 58.050 58.200 0.373 0.000 1.088 119 S CB 0.088 63.511 63.200 0.372 0.000 1.018 119 S HN 0.700 nan 8.310 nan 0.000 0.511 120 W N 5.009 126.351 121.300 0.071 0.000 2.321 120 W HA -0.174 4.486 4.660 -0.000 0.000 0.306 120 W C 2.135 178.572 176.519 -0.137 0.000 1.217 120 W CA 1.991 59.161 57.345 -0.291 0.000 1.257 120 W CB -1.215 27.998 29.460 -0.412 0.000 1.145 120 W HN 0.837 nan 8.180 nan 0.000 0.509 121 S N -0.357 115.457 115.700 0.189 0.000 2.603 121 S HA -0.000 4.470 4.470 -0.000 0.000 0.220 121 S C 1.865 176.548 174.600 0.138 0.000 0.967 121 S CA 0.607 58.849 58.200 0.070 0.000 0.920 121 S CB -0.255 62.942 63.200 -0.005 0.000 0.773 121 S HN 0.392 nan 8.310 nan 0.000 0.529 122 R N 1.180 121.821 120.500 0.236 0.000 2.119 122 R HA 0.035 4.375 4.340 -0.000 0.000 0.222 122 R C 2.067 178.552 176.300 0.308 0.000 1.088 122 R CA 1.455 57.702 56.100 0.246 0.000 0.984 122 R CB -0.145 30.340 30.300 0.309 0.000 0.884 122 R HN 0.506 nan 8.270 nan 0.000 0.447 123 V N -2.117 118.030 119.914 0.388 0.000 2.949 123 V HA 0.236 4.356 4.120 -0.000 0.000 0.245 123 V C 0.820 177.044 176.094 0.218 0.000 1.086 123 V CA 0.524 63.064 62.300 0.400 0.000 1.097 123 V CB 0.145 32.332 31.823 0.607 0.000 0.762 123 V HN 0.011 nan 8.190 nan 0.000 0.470 124 L N 1.270 122.612 121.223 0.197 0.000 2.457 124 L HA 0.459 4.799 4.340 -0.000 0.000 0.252 124 L C -2.043 174.848 176.870 0.035 0.000 1.132 124 L CA -1.424 53.475 54.840 0.099 0.000 0.938 124 L CB 1.784 43.945 42.059 0.170 0.000 1.246 124 L HN 0.053 nan 8.230 nan 0.000 0.476 125 P HA -0.116 nan 4.420 nan 0.000 0.223 125 P C 1.271 178.535 177.300 -0.060 0.000 1.144 125 P CA 0.820 63.915 63.100 -0.009 0.000 0.783 125 P CB 0.350 32.051 31.700 0.001 0.000 0.771 126 G N -2.428 106.329 108.800 -0.072 0.000 3.575 126 G HA2 0.391 4.351 3.960 -0.000 0.000 0.273 126 G HA3 0.391 4.351 3.960 -0.000 0.000 0.273 126 G C 1.131 175.929 174.900 -0.170 0.000 1.053 126 G CA 0.284 45.319 45.100 -0.107 0.000 0.803 126 G HN 0.330 nan 8.290 nan 0.000 0.528 127 G N 1.080 109.737 108.800 -0.240 0.000 3.639 127 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.224 127 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.224 127 G C 0.879 175.793 174.900 0.023 0.000 1.339 127 G CA 0.505 45.377 45.100 -0.379 0.000 0.933 127 G HN 0.720 nan 8.290 nan 0.000 0.568 128 R N 0.137 120.643 120.500 0.009 0.000 2.637 128 R HA 0.584 4.923 4.340 -0.000 0.000 0.269 128 R C 1.458 177.789 176.300 0.053 0.000 1.089 128 R CA -0.195 55.953 56.100 0.080 0.000 1.177 128 R CB 0.575 30.907 30.300 0.054 0.000 1.091 128 R HN 0.294 nan 8.270 nan 0.000 0.540 129 L N 1.933 123.184 121.223 0.047 0.000 2.141 129 L HA -0.054 4.285 4.340 -0.000 0.000 0.209 129 L C 2.055 178.916 176.870 -0.015 0.000 1.094 129 L CA 1.904 56.742 54.840 -0.004 0.000 0.763 129 L CB -0.580 41.473 42.059 -0.011 0.000 0.908 129 L HN 0.866 nan 8.230 nan 0.000 0.437 130 A N -0.563 122.257 122.820 0.000 0.000 2.019 130 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 130 A C 2.352 179.930 177.584 -0.010 0.000 1.164 130 A CA 1.391 53.425 52.037 -0.004 0.000 0.644 130 A CB -0.911 18.091 19.000 0.005 0.000 0.805 130 A HN 0.507 nan 8.150 nan 0.000 0.449 131 A N -1.381 121.431 122.820 -0.013 0.000 2.168 131 A HA 0.441 4.761 4.320 -0.000 0.000 0.215 131 A C 1.388 178.960 177.584 -0.019 0.000 1.152 131 A CA 1.345 53.371 52.037 -0.019 0.000 0.716 131 A CB -0.948 18.034 19.000 -0.029 0.000 0.794 131 A HN 2.115 nan 8.150 nan 0.000 0.465 132 G N -1.987 106.797 108.800 -0.027 0.000 2.587 132 G HA2 0.243 4.203 3.960 -0.000 0.000 0.686 132 G HA3 0.243 4.203 3.960 -0.000 0.000 0.686 132 G C -0.375 174.493 174.900 -0.053 0.000 1.236 132 G CA -0.248 44.831 45.100 -0.034 0.000 0.820 132 G HN 1.642 nan 8.290 nan 0.000 0.645 133 V N -0.109 119.760 119.914 -0.074 0.000 2.439 133 V HA 0.782 4.902 4.120 -0.000 0.000 0.282 133 V C 0.360 176.462 176.094 0.014 0.000 1.039 133 V CA -0.558 61.682 62.300 -0.099 0.000 0.913 133 V CB 1.619 33.270 31.823 -0.287 0.000 0.983 133 V HN 1.332 nan 8.190 nan 0.000 0.460 134 N N 4.897 123.638 118.700 0.068 0.000 2.415 134 N HA 0.288 5.028 4.740 -0.000 0.000 0.246 134 N C 0.713 176.331 175.510 0.181 0.000 1.078 134 N CA 0.023 53.141 53.050 0.115 0.000 0.942 134 N CB 1.015 39.574 38.487 0.120 0.000 1.140 134 N HN 0.798 nan 8.380 nan 0.000 0.501 135 K N 1.703 122.201 120.400 0.163 0.000 2.147 135 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 135 K C 0.373 177.106 176.600 0.223 0.000 1.049 135 K CA 1.108 57.518 56.287 0.205 0.000 0.936 135 K CB 0.263 32.863 32.500 0.166 0.000 0.722 135 K HN 0.529 nan 8.250 nan 0.000 0.446 136 D N 0.033 120.545 120.400 0.186 0.000 2.178 136 D HA -0.085 4.555 4.640 -0.000 0.000 0.202 136 D C 1.905 178.354 176.300 0.249 0.000 0.974 136 D CA 1.061 55.177 54.000 0.193 0.000 0.841 136 D CB -0.319 40.572 40.800 0.151 0.000 0.953 136 D HN 0.330 nan 8.370 nan 0.000 0.478 137 G N 0.920 109.880 108.800 0.265 0.000 2.414 137 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 137 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 137 G C 1.761 176.931 174.900 0.450 0.000 1.188 137 G CA 1.160 46.462 45.100 0.338 0.000 0.783 137 G HN 0.345 nan 8.290 nan 0.000 0.537 138 V N 0.047 120.270 119.914 0.516 0.000 2.667 138 V HA 0.067 4.187 4.120 -0.000 0.000 0.252 138 V C 2.360 178.763 176.094 0.516 0.000 1.065 138 V CA 2.556 65.252 62.300 0.661 0.000 1.083 138 V CB -0.346 31.901 31.823 0.706 0.000 0.692 138 V HN 0.357 nan 8.190 nan 0.000 0.468 139 K N -0.438 120.194 120.400 0.386 0.000 2.026 139 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 139 K C 2.090 178.790 176.600 0.166 0.000 1.048 139 K CA 2.115 58.580 56.287 0.296 0.000 0.929 139 K CB -0.484 32.148 32.500 0.220 0.000 0.713 139 K HN 0.630 nan 8.250 nan 0.000 0.439 140 F N 0.603 120.512 119.950 -0.068 0.000 2.069 140 F HA -0.306 4.220 4.527 -0.000 0.000 0.298 140 F C 1.737 177.292 175.800 -0.408 0.000 1.113 140 F CA 1.568 59.346 58.000 -0.369 0.000 1.214 140 F CB -0.317 38.385 39.000 -0.496 0.000 0.978 140 F HN 0.046 nan 8.300 nan 0.000 0.474 141 Y N 0.121 120.205 120.300 -0.360 0.000 2.145 141 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 141 Y C 2.840 178.471 175.900 -0.448 0.000 1.145 141 Y CA 1.849 59.580 58.100 -0.614 0.000 1.148 141 Y CB -1.399 36.651 38.460 -0.683 0.000 0.981 141 Y HN 0.171 nan 8.280 nan 0.000 0.507 142 H N 0.009 119.088 119.070 0.014 0.000 2.319 142 H HA -0.168 4.388 4.556 -0.000 0.000 0.297 142 H C 1.637 176.914 175.328 -0.084 0.000 1.097 142 H CA 1.828 57.922 56.048 0.077 0.000 1.285 142 H CB -0.426 29.455 29.762 0.197 0.000 1.368 142 H HN 0.356 nan 8.280 nan 0.000 0.495 143 D N -0.256 120.108 120.400 -0.061 0.000 2.178 143 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 143 D C 2.132 178.222 176.300 -0.349 0.000 0.980 143 D CA 0.523 54.418 54.000 -0.174 0.000 0.842 143 D CB -0.598 40.067 40.800 -0.225 0.000 0.948 143 D HN 0.283 nan 8.370 nan 0.000 0.472 144 F N 0.715 120.185 119.950 -0.799 0.000 2.098 144 F HA -0.035 4.492 4.527 -0.000 0.000 0.294 144 F C 2.159 177.689 175.800 -0.450 0.000 1.107 144 F CA 0.835 58.331 58.000 -0.839 0.000 1.234 144 F CB -0.042 38.202 39.000 -1.261 0.000 1.002 144 F HN -0.172 nan 8.300 nan 0.000 0.472 145 I N 0.650 121.051 120.570 -0.281 0.000 2.091 145 I HA -0.382 3.788 4.170 -0.000 0.000 0.239 145 I C 2.014 178.048 176.117 -0.138 0.000 1.061 145 I CA 1.833 63.040 61.300 -0.154 0.000 1.317 145 I CB -0.664 37.356 38.000 0.032 0.000 1.031 145 I HN 0.130 nan 8.210 nan 0.000 0.401 146 D N 0.305 120.668 120.400 -0.061 0.000 2.172 146 D HA -0.255 4.385 4.640 -0.000 0.000 0.196 146 D C 2.045 178.296 176.300 -0.082 0.000 0.999 146 D CA 1.411 55.387 54.000 -0.040 0.000 0.856 146 D CB -0.308 40.492 40.800 -0.001 0.000 0.934 146 D HN 0.341 nan 8.370 nan 0.000 0.453 147 E N 0.129 120.253 120.200 -0.126 0.000 2.152 147 E HA -0.016 4.334 4.350 -0.000 0.000 0.192 147 E C 2.164 178.650 176.600 -0.190 0.000 0.983 147 E CA 0.305 56.641 56.400 -0.107 0.000 0.818 147 E CB -0.231 29.476 29.700 0.012 0.000 0.758 147 E HN 0.238 nan 8.360 nan 0.000 0.467 148 L N -0.070 120.961 121.223 -0.320 0.000 1.994 148 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 148 L C 2.430 179.207 176.870 -0.155 0.000 1.071 148 L CA 1.192 55.854 54.840 -0.297 0.000 0.745 148 L CB -0.446 41.394 42.059 -0.366 0.000 0.892 148 L HN 0.236 nan 8.230 nan 0.000 0.431 149 L N -0.560 120.594 121.223 -0.114 0.000 2.131 149 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 149 L C 2.727 179.565 176.870 -0.055 0.000 1.092 149 L CA 0.980 55.783 54.840 -0.061 0.000 0.759 149 L CB -0.642 41.396 42.059 -0.035 0.000 0.903 149 L HN 0.245 nan 8.230 nan 0.000 0.435 150 A N -0.098 122.685 122.820 -0.062 0.000 2.067 150 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 150 A C 1.651 179.204 177.584 -0.053 0.000 1.158 150 A CA 1.579 53.587 52.037 -0.048 0.000 0.661 150 A CB -0.537 18.438 19.000 -0.043 0.000 0.801 150 A HN 0.484 nan 8.150 nan 0.000 0.452 151 N N -1.237 117.421 118.700 -0.070 0.000 2.230 151 N HA 0.340 5.080 4.740 -0.000 0.000 0.202 151 N C 0.836 176.309 175.510 -0.062 0.000 1.119 151 N CA 0.734 53.743 53.050 -0.068 0.000 0.851 151 N CB 0.576 39.012 38.487 -0.085 0.000 0.990 151 N HN 0.487 nan 8.380 nan 0.000 0.497 152 G N 0.741 109.509 108.800 -0.053 0.000 2.160 152 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.251 152 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.251 152 G C -0.142 174.733 174.900 -0.042 0.000 1.008 152 G CA -0.061 45.015 45.100 -0.041 0.000 0.724 152 G HN 0.287 nan 8.290 nan 0.000 0.514 153 I N 0.779 121.315 120.570 -0.056 0.000 2.336 153 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 153 I C 0.503 176.611 176.117 -0.015 0.000 0.991 153 I CA -0.774 60.499 61.300 -0.046 0.000 1.227 153 I CB 1.328 39.279 38.000 -0.081 0.000 1.366 153 I HN -0.136 nan 8.210 nan 0.000 0.466 154 K N 7.735 128.150 120.400 0.024 0.000 2.312 154 K HA 0.295 4.615 4.320 -0.000 0.000 0.287 154 K C -2.403 174.251 176.600 0.091 0.000 1.062 154 K CA -1.583 54.740 56.287 0.060 0.000 0.934 154 K CB 0.661 33.219 32.500 0.098 0.000 1.027 154 K HN 0.238 nan 8.250 nan 0.000 0.478 155 P HA 0.006 nan 4.420 nan 0.000 0.271 155 P C -0.551 176.774 177.300 0.042 0.000 1.220 155 P CA -0.093 63.104 63.100 0.162 0.000 0.768 155 P CB 0.946 32.745 31.700 0.165 0.000 0.848 156 S N 2.650 118.330 115.700 -0.035 0.000 2.561 156 S HA 0.503 4.972 4.470 -0.000 0.000 0.303 156 S C -0.893 173.393 174.600 -0.524 0.000 1.110 156 S CA -0.615 57.436 58.200 -0.248 0.000 1.034 156 S CB 0.569 63.589 63.200 -0.301 0.000 1.010 156 S HN 0.133 nan 8.310 nan 0.000 0.482 157 V N 4.574 124.079 119.914 -0.682 0.000 2.448 157 V HA 0.488 4.608 4.120 -0.000 0.000 0.295 157 V C 0.095 175.944 176.094 -0.409 0.000 1.025 157 V CA -0.637 61.144 62.300 -0.865 0.000 0.859 157 V CB 1.863 33.000 31.823 -1.143 0.000 0.988 157 V HN 0.896 nan 8.190 nan 0.000 0.431 158 T N 5.910 120.277 114.554 -0.312 0.000 2.749 158 T HA 0.431 4.781 4.350 -0.000 0.000 0.287 158 T C 1.226 175.921 174.700 -0.008 0.000 0.970 158 T CA -0.278 61.775 62.100 -0.078 0.000 0.980 158 T CB 1.147 69.991 68.868 -0.039 0.000 0.924 158 T HN 0.442 nan 8.240 nan 0.000 0.456 159 L N 2.280 123.543 121.223 0.066 0.000 2.056 159 L HA 0.164 4.504 4.340 -0.000 0.000 0.207 159 L C 0.609 177.655 176.870 0.294 0.000 1.078 159 L CA 1.194 56.066 54.840 0.053 0.000 0.749 159 L CB -0.026 41.913 42.059 -0.200 0.000 0.901 159 L HN 0.520 nan 8.230 nan 0.000 0.433 160 F N -0.672 119.303 119.950 0.041 0.000 2.513 160 F HA 0.285 4.812 4.527 -0.000 0.000 0.358 160 F C 0.064 175.889 175.800 0.042 0.000 1.118 160 F CA -0.767 57.270 58.000 0.060 0.000 1.037 160 F CB 0.514 39.351 39.000 -0.272 0.000 1.276 160 F HN -0.088 nan 8.300 nan 0.000 0.446 161 H N 6.366 125.181 119.070 -0.424 0.000 2.421 161 H HA 0.211 4.767 4.556 -0.000 0.000 0.241 161 H C -0.508 174.460 175.328 -0.600 0.000 1.428 161 H CA -0.030 55.693 56.048 -0.541 0.000 1.136 161 H CB 0.048 29.608 29.762 -0.336 0.000 1.612 161 H HN 0.775 nan 8.280 nan 0.000 0.537 162 W N -0.253 120.425 121.300 -1.036 0.000 0.999 162 W HA -0.241 4.419 4.660 -0.000 0.000 0.229 162 W C -0.080 176.444 176.519 0.009 0.000 0.956 162 W CA 0.811 57.924 57.345 -0.388 0.000 0.366 162 W CB -2.004 27.508 29.460 0.087 0.000 1.957 162 W HN 0.584 nan 8.180 nan 0.000 1.176 163 D N 1.698 122.164 120.400 0.110 0.000 2.845 163 D HA 0.385 5.025 4.640 -0.000 0.000 0.235 163 D C 0.345 176.838 176.300 0.321 0.000 1.158 163 D CA -0.199 53.982 54.000 0.300 0.000 0.990 163 D CB -0.611 40.358 40.800 0.283 0.000 1.094 163 D HN 0.094 nan 8.370 nan 0.000 0.486 164 L N 0.959 122.477 121.223 0.493 0.000 2.499 164 L HA 0.232 4.572 4.340 -0.000 0.000 0.273 164 L C -2.346 174.576 176.870 0.086 0.000 1.195 164 L CA -1.310 53.815 54.840 0.475 0.000 0.882 164 L CB 0.191 42.615 42.059 0.608 0.000 1.133 164 L HN -0.013 nan 8.230 nan 0.000 0.483 165 P HA -0.041 nan 4.420 nan 0.000 0.262 165 P C -0.300 176.885 177.300 -0.191 0.000 1.182 165 P CA 0.213 63.145 63.100 -0.280 0.000 0.761 165 P CB 0.570 31.907 31.700 -0.604 0.000 0.795 166 Q N 4.873 124.612 119.800 -0.102 0.000 2.224 166 Q HA -0.169 4.171 4.340 -0.000 0.000 0.203 166 Q C 1.888 177.807 176.000 -0.136 0.000 0.970 166 Q CA 2.032 57.787 55.803 -0.080 0.000 0.865 166 Q CB -0.952 27.767 28.738 -0.032 0.000 0.922 166 Q HN 0.486 nan 8.270 nan 0.000 0.445 167 A N 0.413 123.132 122.820 -0.169 0.000 1.917 167 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 167 A C 2.013 179.420 177.584 -0.295 0.000 1.182 167 A CA 1.769 53.690 52.037 -0.194 0.000 0.633 167 A CB -0.803 18.088 19.000 -0.182 0.000 0.819 167 A HN 0.481 nan 8.150 nan 0.000 0.448 168 L N -1.386 119.600 121.223 -0.395 0.000 2.131 168 L HA -0.102 4.238 4.340 -0.000 0.000 0.206 168 L C 2.552 179.067 176.870 -0.592 0.000 1.087 168 L CA 1.377 55.833 54.840 -0.641 0.000 0.767 168 L CB -0.584 41.116 42.059 -0.599 0.000 0.917 168 L HN 0.424 nan 8.230 nan 0.000 0.441 169 E N 0.924 120.957 120.200 -0.278 0.000 2.097 169 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 169 E C 1.732 178.249 176.600 -0.139 0.000 1.000 169 E CA 1.750 58.078 56.400 -0.121 0.000 0.804 169 E CB -0.036 29.648 29.700 -0.027 0.000 0.740 169 E HN 0.378 nan 8.360 nan 0.000 0.454 170 D N -0.250 120.051 120.400 -0.166 0.000 2.137 170 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 170 D C 1.795 178.009 176.300 -0.143 0.000 0.970 170 D CA 0.812 54.740 54.000 -0.119 0.000 0.837 170 D CB -0.220 40.524 40.800 -0.094 0.000 0.981 170 D HN 0.359 nan 8.370 nan 0.000 0.475 171 E N -0.072 119.973 120.200 -0.258 0.000 2.038 171 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 171 E C 0.685 177.234 176.600 -0.086 0.000 1.000 171 E CA 1.239 57.507 56.400 -0.219 0.000 0.803 171 E CB 0.122 29.634 29.700 -0.314 0.000 0.750 171 E HN 0.426 nan 8.360 nan 0.000 0.448 172 Y N -3.678 116.615 120.300 -0.012 0.000 2.809 172 Y HA 0.510 5.060 4.550 -0.000 0.000 0.251 172 Y C 0.469 176.377 175.900 0.014 0.000 1.136 172 Y CA -0.320 57.780 58.100 -0.000 0.000 1.185 172 Y CB 0.194 38.650 38.460 -0.007 0.000 1.260 172 Y HN 0.090 nan 8.280 nan 0.000 0.576 173 G N 0.350 109.230 108.800 0.132 0.000 2.137 173 G HA2 0.082 4.042 3.960 -0.000 0.000 0.237 173 G HA3 0.082 4.042 3.960 -0.000 0.000 0.237 173 G C 1.253 176.293 174.900 0.233 0.000 1.002 173 G CA 0.510 45.710 45.100 0.168 0.000 0.702 173 G HN 1.583 nan 8.290 nan 0.000 0.515 174 G N -0.211 108.699 108.800 0.183 0.000 2.660 174 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.321 174 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.321 174 G C 0.841 175.865 174.900 0.207 0.000 1.246 174 G CA 0.984 46.204 45.100 0.201 0.000 1.000 174 G HN 1.037 nan 8.290 nan 0.000 0.550 175 F N 1.405 121.489 119.950 0.224 0.000 2.771 175 F HA 0.312 4.839 4.527 -0.000 0.000 0.299 175 F C 2.489 178.292 175.800 0.005 0.000 1.177 175 F CA 0.503 58.559 58.000 0.093 0.000 1.450 175 F CB -0.006 39.027 39.000 0.055 0.000 1.114 175 F HN 0.156 nan 8.300 nan 0.000 0.587 176 L N -1.430 119.891 121.223 0.163 0.000 2.478 176 L HA 0.001 4.341 4.340 -0.000 0.000 0.223 176 L C 1.104 178.025 176.870 0.085 0.000 1.140 176 L CA 0.395 55.284 54.840 0.082 0.000 0.842 176 L CB -0.219 41.904 42.059 0.106 0.000 0.953 176 L HN 0.026 nan 8.230 nan 0.000 0.452 177 S N -2.033 113.715 115.700 0.080 0.000 2.503 177 S HA 0.163 4.633 4.470 -0.000 0.000 0.301 177 S C 0.702 175.255 174.600 -0.077 0.000 1.087 177 S CA -0.645 57.551 58.200 -0.008 0.000 1.042 177 S CB 1.364 64.515 63.200 -0.082 0.000 1.043 177 S HN 0.321 nan 8.310 nan 0.000 0.489 178 H N 3.705 122.709 119.070 -0.110 0.000 2.518 178 H HA 0.141 4.697 4.556 -0.000 0.000 0.289 178 H C 1.901 177.121 175.328 -0.179 0.000 1.051 178 H CA 1.567 57.560 56.048 -0.092 0.000 1.280 178 H CB 0.182 29.919 29.762 -0.041 0.000 1.380 178 H HN 0.505 nan 8.280 nan 0.000 0.566 179 R N -0.174 120.076 120.500 -0.417 0.000 2.159 179 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 179 R C 1.995 177.952 176.300 -0.571 0.000 1.131 179 R CA 1.227 56.951 56.100 -0.627 0.000 0.982 179 R CB -0.473 29.135 30.300 -1.153 0.000 0.868 179 R HN 0.404 nan 8.270 nan 0.000 0.453 180 I N 0.800 121.074 120.570 -0.493 0.000 2.361 180 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 180 I C 1.963 178.018 176.117 -0.104 0.000 1.133 180 I CA 1.058 62.212 61.300 -0.243 0.000 1.413 180 I CB -0.133 37.548 38.000 -0.533 0.000 1.073 180 I HN -0.172 nan 8.210 nan 0.000 0.424 181 V N 0.967 120.755 119.914 -0.209 0.000 2.214 181 V HA -0.357 3.763 4.120 -0.000 0.000 0.247 181 V C 2.278 178.390 176.094 0.029 0.000 1.051 181 V CA 2.402 64.647 62.300 -0.092 0.000 1.003 181 V CB -1.092 30.568 31.823 -0.271 0.000 0.635 181 V HN 0.380 nan 8.190 nan 0.000 0.447 182 D N -0.002 120.371 120.400 -0.046 0.000 2.158 182 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 182 D C 1.904 178.260 176.300 0.094 0.000 0.995 182 D CA 1.656 55.671 54.000 0.024 0.000 0.846 182 D CB -0.418 40.383 40.800 0.001 0.000 0.941 182 D HN 0.485 nan 8.370 nan 0.000 0.456 183 D N -0.203 120.292 120.400 0.158 0.000 2.123 183 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 183 D C 1.848 178.370 176.300 0.371 0.000 0.976 183 D CA 0.257 54.434 54.000 0.296 0.000 0.831 183 D CB -0.561 40.477 40.800 0.397 0.000 0.974 183 D HN 0.179 nan 8.370 nan 0.000 0.469 184 F N 1.118 121.197 119.950 0.215 0.000 2.161 184 F HA -0.232 4.295 4.527 -0.000 0.000 0.300 184 F C 2.381 178.121 175.800 -0.101 0.000 1.089 184 F CA 0.968 58.948 58.000 -0.032 0.000 1.282 184 F CB -0.247 38.778 39.000 0.043 0.000 1.010 184 F HN 0.019 nan 8.300 nan 0.000 0.485 185 C N 0.766 120.057 119.300 -0.016 0.000 2.440 185 C HA -0.105 4.355 4.460 -0.000 0.000 0.278 185 C C 2.806 177.694 174.990 -0.170 0.000 1.295 185 C CA 1.214 60.166 59.018 -0.108 0.000 1.738 185 C CB -1.189 26.569 27.740 0.031 0.000 1.987 185 C HN 0.488 nan 8.230 nan 0.000 0.492 186 E N -0.619 119.541 120.200 -0.066 0.000 2.077 186 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 186 E C 1.761 178.313 176.600 -0.080 0.000 0.989 186 E CA 1.528 57.908 56.400 -0.035 0.000 0.800 186 E CB -0.716 29.010 29.700 0.044 0.000 0.746 186 E HN 0.930 nan 8.360 nan 0.000 0.452 187 Y N 1.394 121.504 120.300 -0.315 0.000 2.145 187 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 187 Y C 2.414 177.915 175.900 -0.664 0.000 1.145 187 Y CA 1.597 59.413 58.100 -0.473 0.000 1.148 187 Y CB -0.120 37.762 38.460 -0.962 0.000 0.981 187 Y HN 0.019 nan 8.280 nan 0.000 0.507 188 A N 0.594 122.682 122.820 -1.221 0.000 1.865 188 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 188 A C 2.204 178.814 177.584 -1.624 0.000 1.191 188 A CA 2.113 53.180 52.037 -1.616 0.000 0.623 188 A CB -1.122 17.103 19.000 -1.292 0.000 0.826 188 A HN 0.698 nan 8.150 nan 0.000 0.444 189 E N -1.521 118.204 120.200 -0.792 0.000 2.110 189 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 189 E C 1.786 178.168 176.600 -0.362 0.000 0.988 189 E CA 1.329 57.490 56.400 -0.398 0.000 0.804 189 E CB -0.254 29.435 29.700 -0.018 0.000 0.745 189 E HN 0.580 nan 8.360 nan 0.000 0.458 190 F N 1.226 120.943 119.950 -0.389 0.000 2.069 190 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 190 F C 2.338 177.958 175.800 -0.300 0.000 1.113 190 F CA 1.631 59.495 58.000 -0.226 0.000 1.214 190 F CB -0.822 38.112 39.000 -0.110 0.000 0.978 190 F HN 0.146 nan 8.300 nan 0.000 0.474 191 C N 0.465 119.383 119.300 -0.636 0.000 2.413 191 C HA -0.215 4.245 4.460 -0.000 0.000 0.276 191 C C 2.708 177.350 174.990 -0.580 0.000 1.248 191 C CA 0.973 59.643 59.018 -0.580 0.000 1.742 191 C CB -1.778 25.599 27.740 -0.604 0.000 2.017 191 C HN 0.497 nan 8.230 nan 0.000 0.481 192 F N -0.122 119.312 119.950 -0.860 0.000 2.102 192 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 192 F C 2.321 177.650 175.800 -0.785 0.000 1.105 192 F CA 0.910 58.288 58.000 -1.037 0.000 1.239 192 F CB -1.486 36.505 39.000 -1.682 0.000 0.991 192 F HN 0.490 nan 8.300 nan 0.000 0.474 193 W N 1.651 122.525 121.300 -0.711 0.000 2.379 193 W HA -0.214 4.445 4.660 -0.000 0.000 0.307 193 W C 2.084 178.394 176.519 -0.348 0.000 1.200 193 W CA 1.965 59.142 57.345 -0.280 0.000 1.297 193 W CB -0.557 28.832 29.460 -0.118 0.000 1.140 193 W HN 0.122 nan 8.180 nan 0.000 0.507 194 E N -0.023 119.784 120.200 -0.656 0.000 2.072 194 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 194 E C 1.737 177.842 176.600 -0.825 0.000 0.982 194 E CA 1.873 57.669 56.400 -1.006 0.000 0.803 194 E CB -0.762 27.826 29.700 -1.854 0.000 0.755 194 E HN 0.216 nan 8.360 nan 0.000 0.453 195 F N -1.987 117.906 119.950 -0.094 0.000 2.712 195 F HA 0.398 4.925 4.527 -0.000 0.000 0.297 195 F C 2.029 177.934 175.800 0.176 0.000 1.114 195 F CA 0.344 58.372 58.000 0.046 0.000 1.305 195 F CB -0.438 38.592 39.000 0.050 0.000 1.086 195 F HN 0.078 nan 8.300 nan 0.000 0.599 196 G N 0.054 109.078 108.800 0.374 0.000 2.498 196 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 196 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 196 G C 1.116 176.196 174.900 0.300 0.000 1.119 196 G CA 0.869 46.276 45.100 0.512 0.000 0.766 196 G HN 0.173 nan 8.290 nan 0.000 0.552 197 D N 0.150 120.642 120.400 0.154 0.000 2.392 197 D HA 0.023 4.662 4.640 -0.000 0.000 0.228 197 D C 1.705 178.061 176.300 0.093 0.000 1.003 197 D CA 0.786 54.840 54.000 0.090 0.000 0.917 197 D CB 0.181 40.983 40.800 0.005 0.000 0.890 197 D HN 0.367 nan 8.370 nan 0.000 0.532 198 K N -0.167 120.308 120.400 0.126 0.000 2.562 198 K HA 0.196 4.516 4.320 -0.000 0.000 0.201 198 K C 0.134 176.764 176.600 0.050 0.000 1.131 198 K CA -0.197 56.140 56.287 0.084 0.000 1.059 198 K CB 1.563 34.119 32.500 0.093 0.000 0.913 198 K HN 0.068 nan 8.250 nan 0.000 0.563 199 I N -1.389 119.211 120.570 0.050 0.000 2.433 199 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 199 I C 0.341 176.390 176.117 -0.113 0.000 1.001 199 I CA -0.338 60.895 61.300 -0.113 0.000 1.119 199 I CB 1.390 39.138 38.000 -0.419 0.000 1.289 199 I HN -0.227 nan 8.210 nan 0.000 0.438 200 K N 5.025 125.295 120.400 -0.217 0.000 2.353 200 K HA 0.218 4.538 4.320 -0.000 0.000 0.195 200 K C -1.025 175.146 176.600 -0.716 0.000 1.031 200 K CA 0.478 56.523 56.287 -0.403 0.000 1.079 200 K CB 0.004 32.191 32.500 -0.523 0.000 0.857 200 K HN 0.675 nan 8.250 nan 0.000 0.535 201 Y N -0.546 119.603 120.300 -0.252 0.000 2.329 201 Y HA 0.303 4.853 4.550 -0.000 0.000 0.328 201 Y C -0.827 174.856 175.900 -0.361 0.000 0.992 201 Y CA -1.124 56.842 58.100 -0.224 0.000 1.151 201 Y CB 0.950 39.227 38.460 -0.305 0.000 1.150 201 Y HN -0.118 nan 8.280 nan 0.000 0.450 202 W N 2.007 123.330 121.300 0.038 0.000 2.529 202 W HA 0.643 5.303 4.660 -0.000 0.000 0.321 202 W C -0.545 175.999 176.519 0.041 0.000 1.047 202 W CA -0.624 56.687 57.345 -0.056 0.000 1.216 202 W CB 2.318 31.621 29.460 -0.263 0.000 1.357 202 W HN 0.259 nan 8.180 nan 0.000 0.489 203 T N 1.446 116.154 114.554 0.258 0.000 2.792 203 T HA 0.150 4.500 4.350 -0.000 0.000 0.280 203 T C 1.186 175.995 174.700 0.182 0.000 0.990 203 T CA -0.363 61.841 62.100 0.173 0.000 0.960 203 T CB 1.491 70.413 68.868 0.091 0.000 0.939 203 T HN 0.564 nan 8.240 nan 0.000 0.439 204 T N 1.202 115.891 114.554 0.224 0.000 2.639 204 T HA 0.118 4.468 4.350 -0.000 0.000 0.261 204 T C 0.300 175.027 174.700 0.046 0.000 1.053 204 T CA 0.827 63.100 62.100 0.288 0.000 1.158 204 T CB -0.315 68.915 68.868 0.603 0.000 0.863 204 T HN 0.386 nan 8.240 nan 0.000 0.413 205 F N 1.921 121.945 119.950 0.123 0.000 2.507 205 F HA 0.547 5.074 4.527 -0.000 0.000 0.325 205 F C -0.088 175.679 175.800 -0.055 0.000 1.116 205 F CA -1.498 56.533 58.000 0.052 0.000 0.930 205 F CB 1.677 40.606 39.000 -0.118 0.000 1.146 205 F HN 0.189 nan 8.300 nan 0.000 0.447 206 N N 2.170 120.885 118.700 0.026 0.000 2.426 206 N HA 0.210 4.950 4.740 -0.000 0.000 0.275 206 N C -0.887 174.598 175.510 -0.042 0.000 1.019 206 N CA -0.145 52.791 53.050 -0.189 0.000 0.941 206 N CB 0.483 38.600 38.487 -0.616 0.000 1.123 206 N HN 0.661 nan 8.380 nan 0.000 0.486 207 E N 1.770 121.931 120.200 -0.064 0.000 2.222 207 E HA -0.163 4.187 4.350 -0.000 0.000 0.189 207 E C -1.761 174.851 176.600 0.020 0.000 1.415 207 E CA 0.087 56.497 56.400 0.016 0.000 0.689 207 E CB -0.628 29.197 29.700 0.207 0.000 1.107 207 E HN 0.696 nan 8.360 nan 0.000 0.350 208 P HA -0.231 nan 4.420 nan 0.000 0.219 208 P C 1.257 178.389 177.300 -0.280 0.000 1.146 208 P CA 1.386 64.264 63.100 -0.370 0.000 0.808 208 P CB -0.047 31.166 31.700 -0.812 0.000 0.779 209 H N 0.335 119.140 119.070 -0.441 0.000 2.326 209 H HA -0.054 4.502 4.556 -0.000 0.000 0.301 209 H C 1.335 176.620 175.328 -0.072 0.000 1.081 209 H CA 2.062 58.104 56.048 -0.010 0.000 1.334 209 H CB -0.507 29.369 29.762 0.191 0.000 1.385 209 H HN -0.012 nan 8.280 nan 0.000 0.504 210 T N 1.098 115.626 114.554 -0.044 0.000 2.746 210 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 210 T C 1.783 176.170 174.700 -0.521 0.000 1.039 210 T CA 1.294 63.232 62.100 -0.270 0.000 1.142 210 T CB -0.700 68.100 68.868 -0.113 0.000 0.866 210 T HN 0.238 nan 8.240 nan 0.000 0.444 211 F N 2.206 121.809 119.950 -0.578 0.000 2.043 211 F HA -0.177 4.350 4.527 -0.000 0.000 0.297 211 F C 2.509 178.111 175.800 -0.329 0.000 1.121 211 F CA 1.520 59.186 58.000 -0.556 0.000 1.199 211 F CB -0.717 38.099 39.000 -0.306 0.000 0.968 211 F HN 0.149 nan 8.300 nan 0.000 0.478 212 A N -0.643 122.081 122.820 -0.161 0.000 1.898 212 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 212 A C 2.270 179.677 177.584 -0.295 0.000 1.181 212 A CA 1.966 53.890 52.037 -0.188 0.000 0.620 212 A CB -1.276 17.562 19.000 -0.270 0.000 0.819 212 A HN 0.285 nan 8.150 nan 0.000 0.442 213 V N 0.610 120.229 119.914 -0.491 0.000 2.283 213 V HA -0.230 3.890 4.120 -0.000 0.000 0.243 213 V C 2.145 177.951 176.094 -0.480 0.000 1.039 213 V CA 2.100 64.064 62.300 -0.560 0.000 1.016 213 V CB -1.020 30.343 31.823 -0.766 0.000 0.650 213 V HN 0.608 nan 8.190 nan 0.000 0.449 214 N N 0.262 118.590 118.700 -0.620 0.000 2.270 214 N HA -0.097 4.643 4.740 -0.000 0.000 0.181 214 N C 1.831 176.980 175.510 -0.601 0.000 1.016 214 N CA 1.121 53.737 53.050 -0.723 0.000 0.870 214 N CB -0.167 37.506 38.487 -1.356 0.000 0.979 214 N HN 0.533 nan 8.380 nan 0.000 0.431 215 G N -0.716 107.691 108.800 -0.655 0.000 2.494 215 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 215 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 215 G C 0.653 175.016 174.900 -0.894 0.000 1.140 215 G CA 0.459 45.059 45.100 -0.834 0.000 0.801 215 G HN 0.348 nan 8.290 nan 0.000 0.536 216 Y N -1.131 118.937 120.300 -0.387 0.000 2.563 216 Y HA 0.544 5.094 4.550 -0.000 0.000 0.250 216 Y C 2.037 177.815 175.900 -0.203 0.000 1.126 216 Y CA 0.112 58.060 58.100 -0.253 0.000 1.231 216 Y CB 0.823 39.160 38.460 -0.204 0.000 1.288 216 Y HN 0.227 nan 8.280 nan 0.000 0.537 217 A N -0.509 122.232 122.820 -0.131 0.000 1.988 217 A HA 0.251 4.571 4.320 -0.000 0.000 0.198 217 A C 1.451 178.969 177.584 -0.110 0.000 1.507 217 A CA 0.351 52.328 52.037 -0.099 0.000 0.901 217 A CB -0.293 18.642 19.000 -0.109 0.000 1.007 217 A HN 0.288 nan 8.150 nan 0.000 0.502 218 L N -0.770 120.349 121.223 -0.174 0.000 2.416 218 L HA 0.266 4.606 4.340 -0.000 0.000 0.216 218 L C 1.652 178.440 176.870 -0.137 0.000 1.098 218 L CA 0.669 55.418 54.840 -0.151 0.000 0.840 218 L CB -0.099 41.845 42.059 -0.192 0.000 0.981 218 L HN 0.555 nan 8.230 nan 0.000 0.462 219 G N 0.782 109.466 108.800 -0.193 0.000 2.198 219 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 219 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 219 G C 0.638 175.498 174.900 -0.065 0.000 1.025 219 G CA 0.685 45.687 45.100 -0.162 0.000 0.769 219 G HN 0.482 nan 8.290 nan 0.000 0.507 220 E N -1.631 118.503 120.200 -0.110 0.000 2.340 220 E HA 0.284 4.634 4.350 -0.000 0.000 0.194 220 E C 0.235 177.023 176.600 0.314 0.000 0.996 220 E CA 0.190 56.641 56.400 0.084 0.000 0.869 220 E CB 0.298 29.964 29.700 -0.058 0.000 0.835 220 E HN 0.397 nan 8.360 nan 0.000 0.493 221 F N 0.026 119.656 119.950 -0.534 0.000 2.593 221 F HA 0.513 5.040 4.527 -0.000 0.000 0.320 221 F C 0.062 174.834 175.800 -1.714 0.000 1.060 221 F CA -2.336 55.108 58.000 -0.926 0.000 0.940 221 F CB 0.757 39.404 39.000 -0.590 0.000 1.268 221 F HN -0.258 nan 8.300 nan 0.000 0.475 222 A N 2.985 124.442 122.820 -2.271 0.000 2.565 222 A HA 0.309 4.629 4.320 -0.000 0.000 0.237 222 A C -1.886 175.042 177.584 -1.094 0.000 1.053 222 A CA -0.564 50.375 52.037 -1.829 0.000 0.755 222 A CB -0.601 17.318 19.000 -1.801 0.000 0.980 222 A HN 0.477 nan 8.150 nan 0.000 0.506 223 P HA 0.176 nan 4.420 nan 0.000 0.256 223 P C 0.644 177.652 177.300 -0.486 0.000 1.384 223 P CA 0.825 63.567 63.100 -0.597 0.000 0.879 223 P CB 0.012 31.497 31.700 -0.360 0.000 1.403 224 G N 0.481 108.890 108.800 -0.653 0.000 2.212 224 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.255 224 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.255 224 G C -0.064 174.714 174.900 -0.204 0.000 1.062 224 G CA -0.487 44.475 45.100 -0.231 0.000 0.815 224 G HN 0.346 nan 8.290 nan 0.000 0.497 225 R N -1.091 119.185 120.500 -0.374 0.000 2.668 225 R HA 0.633 4.973 4.340 -0.000 0.000 0.279 225 R C 1.318 177.506 176.300 -0.185 0.000 0.976 225 R CA 0.178 56.123 56.100 -0.259 0.000 0.978 225 R CB 1.514 31.620 30.300 -0.325 0.000 1.133 225 R HN 1.163 nan 8.270 nan 0.000 0.484 226 G N 0.606 109.353 108.800 -0.088 0.000 2.234 226 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.235 226 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.235 226 G C 0.397 175.270 174.900 -0.045 0.000 0.997 226 G CA -0.168 44.902 45.100 -0.051 0.000 0.623 226 G HN 0.859 nan 8.290 nan 0.000 0.514 227 G N -0.257 108.510 108.800 -0.055 0.000 2.537 227 G HA2 0.532 4.492 3.960 -0.000 0.000 0.297 227 G HA3 0.532 4.492 3.960 -0.000 0.000 0.297 227 G C -0.036 174.849 174.900 -0.024 0.000 1.310 227 G CA -0.505 44.571 45.100 -0.039 0.000 1.027 227 G HN 0.319 nan 8.290 nan 0.000 0.505 228 K N 0.094 120.483 120.400 -0.019 0.000 2.436 228 K HA 0.284 4.604 4.320 -0.000 0.000 0.282 228 K C 1.144 177.736 176.600 -0.013 0.000 1.044 228 K CA 1.218 57.497 56.287 -0.013 0.000 1.028 228 K CB 0.602 33.096 32.500 -0.010 0.000 0.919 228 K HN 1.016 nan 8.250 nan 0.000 0.474 229 G N 3.154 111.947 108.800 -0.012 0.000 2.176 229 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.253 229 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.253 229 G C -0.012 174.878 174.900 -0.016 0.000 0.979 229 G CA 0.102 45.195 45.100 -0.013 0.000 0.641 229 G HN 0.635 nan 8.290 nan 0.000 0.530 230 D N -0.204 120.184 120.400 -0.019 0.000 2.432 230 D HA 0.494 5.134 4.640 -0.000 0.000 0.258 230 D C 1.151 177.438 176.300 -0.021 0.000 1.146 230 D CA -0.601 53.384 54.000 -0.025 0.000 1.015 230 D CB 0.589 41.365 40.800 -0.039 0.000 1.107 230 D HN -0.023 nan 8.370 nan 0.000 0.529 231 E N -0.285 119.900 120.200 -0.025 0.000 2.318 231 E HA 0.095 4.445 4.350 -0.000 0.000 0.193 231 E C 1.093 177.694 176.600 0.002 0.000 0.998 231 E CA 0.117 56.510 56.400 -0.012 0.000 0.859 231 E CB 0.096 29.790 29.700 -0.011 0.000 0.812 231 E HN 0.522 nan 8.360 nan 0.000 0.492 232 G N 0.109 108.909 108.800 0.001 0.000 2.783 232 G HA2 0.108 4.067 3.960 -0.000 0.000 0.182 232 G HA3 0.108 4.067 3.960 -0.000 0.000 0.182 232 G C -0.693 174.228 174.900 0.036 0.000 1.516 232 G CA -0.111 45.010 45.100 0.035 0.000 1.079 232 G HN 0.028 nan 8.290 nan 0.000 0.573 233 D N -0.849 119.583 120.400 0.054 0.000 2.616 233 D HA 0.309 4.949 4.640 -0.000 0.000 0.238 233 D C -1.875 174.463 176.300 0.062 0.000 1.354 233 D CA -1.610 52.420 54.000 0.050 0.000 0.970 233 D CB 2.254 43.085 40.800 0.051 0.000 1.369 233 D HN -0.002 nan 8.370 nan 0.000 0.585 234 P HA 0.023 nan 4.420 nan 0.000 0.230 234 P C 0.756 178.113 177.300 0.094 0.000 1.158 234 P CA 0.296 63.425 63.100 0.049 0.000 0.769 234 P CB 0.454 32.171 31.700 0.027 0.000 0.807 235 A N -0.892 121.996 122.820 0.113 0.000 2.147 235 A HA 0.139 4.459 4.320 -0.000 0.000 0.211 235 A C 2.054 179.792 177.584 0.257 0.000 1.160 235 A CA 0.506 52.650 52.037 0.179 0.000 0.781 235 A CB -0.446 18.616 19.000 0.103 0.000 0.842 235 A HN 0.070 nan 8.150 nan 0.000 0.475 236 I N -1.766 118.916 120.570 0.185 0.000 3.570 236 I HA 0.034 4.204 4.170 -0.000 0.000 0.270 236 I C 1.916 178.132 176.117 0.165 0.000 1.162 236 I CA 0.517 61.925 61.300 0.181 0.000 1.413 236 I CB -0.751 37.304 38.000 0.091 0.000 1.437 236 I HN 0.291 nan 8.210 nan 0.000 0.457 237 E N 1.496 121.752 120.200 0.094 0.000 2.152 237 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 237 E C -0.909 175.639 176.600 -0.087 0.000 0.983 237 E CA 0.999 57.413 56.400 0.023 0.000 0.818 237 E CB -0.723 29.038 29.700 0.102 0.000 0.758 237 E HN 0.404 nan 8.360 nan 0.000 0.467 238 P HA -0.165 nan 4.420 nan 0.000 0.217 238 P C 0.654 177.921 177.300 -0.055 0.000 1.150 238 P CA 1.230 64.228 63.100 -0.170 0.000 0.832 238 P CB -0.064 31.438 31.700 -0.329 0.000 0.787 239 Y N -1.285 119.136 120.300 0.202 0.000 2.314 239 Y HA -0.084 4.466 4.550 -0.000 0.000 0.293 239 Y C 2.374 178.318 175.900 0.074 0.000 1.129 239 Y CA 0.599 58.843 58.100 0.240 0.000 1.201 239 Y CB -1.455 37.056 38.460 0.085 0.000 0.999 239 Y HN -0.246 nan 8.280 nan 0.000 0.541 240 V N -1.161 118.832 119.914 0.131 0.000 2.427 240 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 240 V C 2.172 178.285 176.094 0.030 0.000 1.051 240 V CA 1.381 63.715 62.300 0.056 0.000 1.048 240 V CB -0.652 31.180 31.823 0.015 0.000 0.666 240 V HN 0.220 nan 8.190 nan 0.000 0.456 241 V N 0.499 120.354 119.914 -0.098 0.000 2.270 241 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 241 V C 2.860 178.862 176.094 -0.154 0.000 1.043 241 V CA 2.634 64.836 62.300 -0.164 0.000 1.014 241 V CB -0.910 30.647 31.823 -0.444 0.000 0.645 241 V HN 0.789 nan 8.190 nan 0.000 0.447 242 T N -1.907 112.491 114.554 -0.259 0.000 2.915 242 T HA -0.273 4.077 4.350 -0.000 0.000 0.269 242 T C 1.817 176.404 174.700 -0.189 0.000 1.071 242 T CA 1.864 63.722 62.100 -0.404 0.000 1.132 242 T CB -0.482 67.698 68.868 -1.146 0.000 0.878 242 T HN 0.609 nan 8.240 nan 0.000 0.479 243 H N 1.659 120.676 119.070 -0.089 0.000 2.319 243 H HA 0.028 4.584 4.556 -0.000 0.000 0.299 243 H C 2.266 177.616 175.328 0.036 0.000 1.092 243 H CA 2.110 58.175 56.048 0.029 0.000 1.302 243 H CB -0.237 29.531 29.762 0.011 0.000 1.373 243 H HN 0.326 nan 8.280 nan 0.000 0.497 244 N N -0.113 118.653 118.700 0.110 0.000 2.270 244 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 244 N C 2.035 177.580 175.510 0.058 0.000 1.016 244 N CA 0.994 54.116 53.050 0.121 0.000 0.870 244 N CB -0.064 38.541 38.487 0.196 0.000 0.979 244 N HN 0.412 nan 8.380 nan 0.000 0.431 245 I N 0.923 121.409 120.570 -0.140 0.000 2.179 245 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 245 I C 2.089 177.903 176.117 -0.505 0.000 1.088 245 I CA 0.835 61.761 61.300 -0.625 0.000 1.357 245 I CB -0.153 37.255 38.000 -0.986 0.000 1.051 245 I HN 0.053 nan 8.210 nan 0.000 0.409 246 L N -0.398 120.675 121.223 -0.250 0.000 2.046 246 L HA -0.237 4.102 4.340 -0.000 0.000 0.208 246 L C 2.411 179.289 176.870 0.012 0.000 1.077 246 L CA 0.964 55.746 54.840 -0.096 0.000 0.747 246 L CB -0.397 41.641 42.059 -0.034 0.000 0.896 246 L HN 0.256 nan 8.230 nan 0.000 0.432 247 L N -0.496 120.733 121.223 0.011 0.000 2.141 247 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 247 L C 2.651 179.577 176.870 0.093 0.000 1.094 247 L CA 1.862 56.747 54.840 0.074 0.000 0.763 247 L CB -1.319 40.806 42.059 0.110 0.000 0.908 247 L HN 0.151 nan 8.230 nan 0.000 0.437 248 A N -1.299 121.565 122.820 0.073 0.000 1.874 248 A HA -0.241 4.079 4.320 -0.000 0.000 0.214 248 A C 2.264 180.027 177.584 0.298 0.000 1.189 248 A CA 1.408 53.547 52.037 0.170 0.000 0.615 248 A CB -0.849 18.218 19.000 0.113 0.000 0.830 248 A HN 0.567 nan 8.150 nan 0.000 0.443 249 H N 0.237 119.380 119.070 0.123 0.000 2.321 249 H HA -0.182 4.374 4.556 -0.000 0.000 0.295 249 H C 2.046 177.501 175.328 0.211 0.000 1.102 249 H CA 2.380 58.577 56.048 0.248 0.000 1.266 249 H CB -0.006 29.776 29.762 0.034 0.000 1.363 249 H HN 0.348 nan 8.280 nan 0.000 0.492 250 K N 0.308 120.716 120.400 0.013 0.000 2.097 250 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 250 K C 2.285 178.878 176.600 -0.011 0.000 1.050 250 K CA 1.069 57.323 56.287 -0.055 0.000 0.938 250 K CB -0.408 32.118 32.500 0.043 0.000 0.718 250 K HN 0.426 nan 8.250 nan 0.000 0.442 251 A N 1.140 124.009 122.820 0.081 0.000 1.898 251 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 251 A C 2.371 180.023 177.584 0.113 0.000 1.181 251 A CA 1.879 53.976 52.037 0.101 0.000 0.620 251 A CB -0.688 18.392 19.000 0.133 0.000 0.819 251 A HN 0.431 nan 8.150 nan 0.000 0.442 252 A N -0.529 122.394 122.820 0.172 0.000 1.908 252 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 252 A C 2.236 179.909 177.584 0.150 0.000 1.181 252 A CA 1.891 54.035 52.037 0.178 0.000 0.627 252 A CB -0.912 18.246 19.000 0.264 0.000 0.818 252 A HN 0.387 nan 8.150 nan 0.000 0.445 253 V N 0.340 120.250 119.914 -0.007 0.000 2.307 253 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 253 V C 2.457 178.557 176.094 0.012 0.000 1.045 253 V CA 2.178 64.445 62.300 -0.054 0.000 1.024 253 V CB -0.858 30.833 31.823 -0.221 0.000 0.651 253 V HN 0.637 nan 8.190 nan 0.000 0.449 254 E N -0.263 119.943 120.200 0.010 0.000 2.031 254 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 254 E C 2.248 178.870 176.600 0.038 0.000 0.994 254 E CA 1.299 57.709 56.400 0.017 0.000 0.800 254 E CB -0.269 29.441 29.700 0.017 0.000 0.752 254 E HN 0.437 nan 8.360 nan 0.000 0.447 255 E N 0.728 120.984 120.200 0.093 0.000 2.086 255 E HA -0.236 4.114 4.350 -0.000 0.000 0.205 255 E C 1.793 178.487 176.600 0.157 0.000 1.027 255 E CA 1.325 57.827 56.400 0.169 0.000 0.830 255 E CB -0.565 29.298 29.700 0.271 0.000 0.751 255 E HN 0.352 nan 8.360 nan 0.000 0.456 256 Y N 1.161 121.384 120.300 -0.127 0.000 2.109 256 Y HA -0.165 4.385 4.550 -0.000 0.000 0.285 256 Y C 2.343 178.131 175.900 -0.187 0.000 1.131 256 Y CA 2.180 60.009 58.100 -0.452 0.000 1.121 256 Y CB -0.173 37.785 38.460 -0.836 0.000 0.987 256 Y HN -0.011 nan 8.280 nan 0.000 0.495 257 R N -0.032 120.420 120.500 -0.081 0.000 2.096 257 R HA -0.196 4.144 4.340 -0.000 0.000 0.240 257 R C 1.683 177.891 176.300 -0.153 0.000 1.139 257 R CA 1.670 57.708 56.100 -0.103 0.000 0.952 257 R CB -0.805 29.480 30.300 -0.025 0.000 0.854 257 R HN 0.415 nan 8.270 nan 0.000 0.436 258 N N 0.527 119.158 118.700 -0.115 0.000 2.300 258 N HA -0.065 4.675 4.740 -0.000 0.000 0.179 258 N C 1.034 176.434 175.510 -0.184 0.000 1.016 258 N CA 1.175 54.155 53.050 -0.116 0.000 0.876 258 N CB 0.142 38.588 38.487 -0.068 0.000 0.979 258 N HN 0.241 nan 8.380 nan 0.000 0.432 259 K N -1.931 118.320 120.400 -0.248 0.000 2.481 259 K HA 0.310 4.630 4.320 -0.000 0.000 0.210 259 K C 0.191 176.268 176.600 -0.870 0.000 1.161 259 K CA -0.006 55.998 56.287 -0.472 0.000 1.023 259 K CB 0.864 33.105 32.500 -0.432 0.000 0.971 259 K HN -0.012 nan 8.250 nan 0.000 0.577 260 F N -0.584 119.095 119.950 -0.451 0.000 2.754 260 F HA 0.155 4.682 4.527 -0.000 0.000 0.316 260 F C 2.100 177.440 175.800 -0.768 0.000 0.959 260 F CA -0.335 57.307 58.000 -0.597 0.000 1.148 260 F CB 0.332 38.909 39.000 -0.704 0.000 0.951 260 F HN -0.151 nan 8.300 nan 0.000 0.625 261 Q N 1.637 120.920 119.800 -0.863 0.000 2.077 261 Q HA -0.279 4.061 4.340 -0.000 0.000 0.206 261 Q C 2.277 178.155 176.000 -0.203 0.000 0.989 261 Q CA 2.288 57.770 55.803 -0.537 0.000 0.853 261 Q CB -0.066 28.486 28.738 -0.309 0.000 0.907 261 Q HN 0.291 nan 8.270 nan 0.000 0.418 262 K N -0.531 119.758 120.400 -0.185 0.000 2.097 262 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 262 K C 1.977 178.526 176.600 -0.085 0.000 1.049 262 K CA 1.544 57.765 56.287 -0.110 0.000 0.933 262 K CB -0.155 32.281 32.500 -0.108 0.000 0.717 262 K HN 0.354 nan 8.250 nan 0.000 0.442 263 C N 0.911 120.149 119.300 -0.103 0.000 2.489 263 C HA -0.031 4.429 4.460 -0.000 0.000 0.279 263 C C 2.497 177.479 174.990 -0.012 0.000 1.266 263 C CA 0.677 59.660 59.018 -0.058 0.000 1.707 263 C CB -0.678 27.027 27.740 -0.060 0.000 2.059 263 C HN 0.565 nan 8.230 nan 0.000 0.481 264 Q N -0.018 119.789 119.800 0.011 0.000 2.408 264 Q HA 0.056 4.396 4.340 -0.000 0.000 0.205 264 Q C 0.053 176.102 176.000 0.081 0.000 0.919 264 Q CA 0.199 56.052 55.803 0.084 0.000 0.932 264 Q CB 0.012 28.867 28.738 0.195 0.000 1.058 264 Q HN 0.649 nan 8.270 nan 0.000 0.517 265 E N -0.366 119.861 120.200 0.046 0.000 2.476 265 E HA -0.201 4.149 4.350 -0.000 0.000 0.251 265 E C 0.125 176.754 176.600 0.048 0.000 1.130 265 E CA 0.222 56.643 56.400 0.036 0.000 0.736 265 E CB -1.680 28.027 29.700 0.011 0.000 1.298 265 E HN 0.501 nan 8.360 nan 0.000 0.400 266 G N 0.036 108.930 108.800 0.157 0.000 2.938 266 G HA2 0.650 4.610 3.960 -0.000 0.000 0.258 266 G HA3 0.650 4.610 3.960 -0.000 0.000 0.258 266 G C -0.750 174.284 174.900 0.223 0.000 1.356 266 G CA -0.524 44.642 45.100 0.111 0.000 1.052 266 G HN 0.042 nan 8.290 nan 0.000 0.550 267 E N -1.511 118.769 120.200 0.134 0.000 2.356 267 E HA 0.468 4.818 4.350 -0.000 0.000 0.275 267 E C -1.194 175.518 176.600 0.187 0.000 0.904 267 E CA -0.543 55.998 56.400 0.235 0.000 0.757 267 E CB 2.592 32.504 29.700 0.353 0.000 1.232 267 E HN 0.484 nan 8.360 nan 0.000 0.442 268 I N 0.194 120.790 120.570 0.043 0.000 2.441 268 I HA 0.823 4.993 4.170 -0.000 0.000 0.295 268 I C 0.507 176.482 176.117 -0.238 0.000 0.994 268 I CA -0.405 60.861 61.300 -0.057 0.000 1.144 268 I CB 1.786 39.666 38.000 -0.200 0.000 1.314 268 I HN 0.471 nan 8.210 nan 0.000 0.445 269 G N 4.575 112.986 108.800 -0.648 0.000 3.222 269 G HA2 0.830 4.790 3.960 -0.000 0.000 0.263 269 G HA3 0.830 4.790 3.960 -0.000 0.000 0.263 269 G C -1.542 173.159 174.900 -0.333 0.000 1.312 269 G CA -0.783 43.704 45.100 -1.022 0.000 0.934 269 G HN 0.697 nan 8.290 nan 0.000 0.577 270 I N -0.440 119.945 120.570 -0.308 0.000 2.828 270 I HA 0.647 4.817 4.170 -0.000 0.000 0.302 270 I C -0.874 175.162 176.117 -0.135 0.000 1.101 270 I CA -1.291 59.921 61.300 -0.146 0.000 1.031 270 I CB 2.399 40.222 38.000 -0.296 0.000 1.231 270 I HN 0.487 nan 8.210 nan 0.000 0.427 271 V N 6.767 126.627 119.914 -0.089 0.000 2.417 271 V HA 0.638 4.758 4.120 -0.000 0.000 0.291 271 V C -1.112 174.894 176.094 -0.146 0.000 1.024 271 V CA -0.324 61.925 62.300 -0.084 0.000 0.861 271 V CB 1.397 33.181 31.823 -0.065 0.000 0.985 271 V HN 0.634 nan 8.190 nan 0.000 0.436 272 L N 5.727 126.878 121.223 -0.120 0.000 2.322 272 L HA 0.689 5.029 4.340 -0.000 0.000 0.269 272 L C -0.224 176.628 176.870 -0.030 0.000 1.012 272 L CA -0.858 53.896 54.840 -0.143 0.000 0.815 272 L CB 2.077 44.048 42.059 -0.146 0.000 1.295 272 L HN 0.912 nan 8.230 nan 0.000 0.438 273 N N 0.312 119.011 118.700 -0.002 0.000 2.272 273 N HA 0.562 5.302 4.740 -0.000 0.000 0.305 273 N C -1.350 174.228 175.510 0.114 0.000 1.103 273 N CA -0.448 52.661 53.050 0.098 0.000 0.791 273 N CB 2.433 41.007 38.487 0.144 0.000 1.356 273 N HN 0.535 nan 8.380 nan 0.000 0.486 274 S N 0.673 116.491 115.700 0.196 0.000 2.537 274 S HA 0.456 4.925 4.470 -0.000 0.000 0.271 274 S C -0.890 173.873 174.600 0.272 0.000 1.148 274 S CA -0.738 57.581 58.200 0.198 0.000 0.868 274 S CB 1.121 64.450 63.200 0.216 0.000 1.115 274 S HN 0.554 nan 8.310 nan 0.000 0.461 275 M N 3.151 122.879 119.600 0.212 0.000 2.227 275 M HA 0.294 4.774 4.480 -0.000 0.000 0.316 275 M C -0.060 176.419 176.300 0.298 0.000 1.144 275 M CA -0.310 55.101 55.300 0.185 0.000 1.121 275 M CB 0.612 33.266 32.600 0.089 0.000 1.440 275 M HN 0.689 nan 8.290 nan 0.000 0.473 276 W N 3.634 125.064 121.300 0.216 0.000 2.272 276 W HA 0.284 4.944 4.660 -0.000 0.000 0.318 276 W C -1.613 174.921 176.519 0.024 0.000 1.255 276 W CA -0.704 56.722 57.345 0.136 0.000 1.200 276 W CB 0.956 30.512 29.460 0.160 0.000 1.170 276 W HN 0.465 nan 8.180 nan 0.000 0.549 277 M N 5.674 124.564 119.600 -1.184 0.000 2.066 277 M HA 0.212 4.692 4.480 -0.000 0.000 0.340 277 M C -0.380 175.271 176.300 -1.082 0.000 1.053 277 M CA -0.301 54.453 55.300 -0.910 0.000 0.983 277 M CB 1.062 33.273 32.600 -0.648 0.000 1.520 277 M HN 0.333 nan 8.290 nan 0.000 0.428 278 E N 5.381 125.348 120.200 -0.389 0.000 2.175 278 E HA 0.455 4.804 4.350 -0.000 0.000 0.278 278 E C -2.331 174.345 176.600 0.128 0.000 0.969 278 E CA -1.648 54.806 56.400 0.089 0.000 0.796 278 E CB 1.819 31.804 29.700 0.475 0.000 1.104 278 E HN 0.292 nan 8.360 nan 0.000 0.395 279 P HA -0.065 nan 4.420 nan 0.000 0.264 279 P C 0.878 178.265 177.300 0.146 0.000 1.193 279 P CA -0.071 63.083 63.100 0.089 0.000 0.763 279 P CB 0.728 32.470 31.700 0.070 0.000 0.810 280 L N 4.010 125.278 121.223 0.075 0.000 1.961 280 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 280 L C 0.998 177.816 176.870 -0.087 0.000 1.072 280 L CA 2.144 56.960 54.840 -0.040 0.000 0.749 280 L CB -0.885 41.132 42.059 -0.071 0.000 0.889 280 L HN 0.403 nan 8.230 nan 0.000 0.432 281 S N -1.814 113.859 115.700 -0.045 0.000 2.768 281 S HA 0.259 4.729 4.470 -0.000 0.000 0.300 281 S C 0.340 174.941 174.600 0.002 0.000 1.122 281 S CA -0.306 57.876 58.200 -0.031 0.000 0.995 281 S CB 0.972 64.151 63.200 -0.036 0.000 1.195 281 S HN 0.223 nan 8.310 nan 0.000 0.547 282 D N -0.013 120.390 120.400 0.005 0.000 2.339 282 D HA 0.195 4.835 4.640 -0.000 0.000 0.217 282 D C 0.208 176.516 176.300 0.013 0.000 1.050 282 D CA -0.122 53.889 54.000 0.018 0.000 0.856 282 D CB -0.180 40.631 40.800 0.018 0.000 0.922 282 D HN 0.294 nan 8.370 nan 0.000 0.518 283 V N 1.275 121.190 119.914 0.003 0.000 3.139 283 V HA -0.089 4.031 4.120 -0.000 0.000 0.307 283 V C 1.777 177.874 176.094 0.004 0.000 1.095 283 V CA 0.076 62.377 62.300 0.001 0.000 1.160 283 V CB 1.116 32.935 31.823 -0.007 0.000 1.003 283 V HN 0.056 nan 8.190 nan 0.000 0.489 284 Q N 3.234 123.037 119.800 0.005 0.000 2.096 284 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 284 Q C 2.106 178.107 176.000 0.001 0.000 0.982 284 Q CA 2.308 58.116 55.803 0.008 0.000 0.850 284 Q CB -0.697 28.046 28.738 0.008 0.000 0.901 284 Q HN 0.934 nan 8.270 nan 0.000 0.422 285 A N 0.515 123.331 122.820 -0.006 0.000 1.927 285 A HA -0.262 4.057 4.320 -0.000 0.000 0.220 285 A C 1.706 179.279 177.584 -0.020 0.000 1.185 285 A CA 2.162 54.190 52.037 -0.015 0.000 0.639 285 A CB -0.844 18.145 19.000 -0.019 0.000 0.820 285 A HN 0.515 nan 8.150 nan 0.000 0.451 286 D N -0.686 119.705 120.400 -0.016 0.000 2.234 286 D HA 0.023 4.663 4.640 -0.000 0.000 0.205 286 D C 1.719 178.010 176.300 -0.014 0.000 0.962 286 D CA 0.741 54.730 54.000 -0.018 0.000 0.855 286 D CB -0.253 40.541 40.800 -0.010 0.000 0.951 286 D HN 0.542 nan 8.370 nan 0.000 0.500 287 I N 0.998 121.569 120.570 0.001 0.000 2.286 287 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 287 I C 1.714 177.833 176.117 0.002 0.000 1.104 287 I CA 0.895 62.202 61.300 0.011 0.000 1.397 287 I CB -0.008 38.012 38.000 0.033 0.000 1.072 287 I HN -0.182 nan 8.210 nan 0.000 0.417 288 D N 1.229 121.630 120.400 0.002 0.000 2.117 288 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 288 D C 2.316 178.605 176.300 -0.017 0.000 0.987 288 D CA 1.628 55.629 54.000 0.002 0.000 0.829 288 D CB -0.314 40.486 40.800 0.001 0.000 0.961 288 D HN 0.338 nan 8.370 nan 0.000 0.460 289 A N 0.882 123.679 122.820 -0.038 0.000 1.908 289 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 289 A C 2.141 179.671 177.584 -0.089 0.000 1.181 289 A CA 1.953 53.950 52.037 -0.067 0.000 0.627 289 A CB -0.772 18.184 19.000 -0.074 0.000 0.818 289 A HN 0.266 nan 8.150 nan 0.000 0.445 290 Q N -0.668 119.071 119.800 -0.102 0.000 2.061 290 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 290 Q C 2.148 178.055 176.000 -0.154 0.000 0.984 290 Q CA 1.721 57.416 55.803 -0.179 0.000 0.846 290 Q CB -0.152 28.470 28.738 -0.193 0.000 0.902 290 Q HN 0.501 nan 8.270 nan 0.000 0.421 291 K N 0.525 120.893 120.400 -0.055 0.000 2.032 291 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 291 K C 2.112 178.752 176.600 0.067 0.000 1.048 291 K CA 1.530 57.835 56.287 0.030 0.000 0.927 291 K CB -0.124 32.419 32.500 0.071 0.000 0.712 291 K HN 0.274 nan 8.250 nan 0.000 0.441 292 R N -0.213 120.318 120.500 0.052 0.000 2.066 292 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 292 R C 2.425 178.805 176.300 0.134 0.000 1.131 292 R CA 1.193 57.367 56.100 0.124 0.000 0.955 292 R CB -0.432 29.885 30.300 0.028 0.000 0.851 292 R HN 0.179 nan 8.270 nan 0.000 0.432 293 A N 1.474 124.282 122.820 -0.019 0.000 1.883 293 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 293 A C 2.089 179.692 177.584 0.032 0.000 1.186 293 A CA 1.237 53.248 52.037 -0.045 0.000 0.624 293 A CB -0.426 18.493 19.000 -0.134 0.000 0.822 293 A HN 0.091 nan 8.150 nan 0.000 0.444 294 L N 0.070 121.280 121.223 -0.021 0.000 2.056 294 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 294 L C 1.928 178.927 176.870 0.215 0.000 1.078 294 L CA 1.906 56.761 54.840 0.025 0.000 0.749 294 L CB -1.407 40.550 42.059 -0.169 0.000 0.901 294 L HN 0.348 nan 8.230 nan 0.000 0.433 295 D N -0.941 119.605 120.400 0.244 0.000 2.104 295 D HA -0.213 4.427 4.640 -0.000 0.000 0.194 295 D C 2.191 178.617 176.300 0.210 0.000 0.994 295 D CA 1.375 55.530 54.000 0.258 0.000 0.830 295 D CB -0.122 40.808 40.800 0.217 0.000 0.959 295 D HN 0.238 nan 8.370 nan 0.000 0.452 296 F N -0.227 119.766 119.950 0.071 0.000 2.367 296 F HA 0.099 4.626 4.527 -0.000 0.000 0.298 296 F C 2.396 178.367 175.800 0.284 0.000 1.094 296 F CA 0.488 58.508 58.000 0.033 0.000 1.409 296 F CB -0.096 38.808 39.000 -0.160 0.000 1.064 296 F HN -0.101 nan 8.300 nan 0.000 0.528 297 M N -1.346 118.485 119.600 0.385 0.000 2.325 297 M HA 0.003 4.483 4.480 -0.000 0.000 0.265 297 M C 1.624 178.097 176.300 0.288 0.000 1.094 297 M CA 1.451 56.865 55.300 0.189 0.000 1.161 297 M CB 0.154 32.736 32.600 -0.030 0.000 1.358 297 M HN 0.211 nan 8.290 nan 0.000 0.446 298 L N -1.209 120.194 121.223 0.300 0.000 2.526 298 L HA 0.466 4.806 4.340 -0.000 0.000 0.210 298 L C 2.021 179.046 176.870 0.259 0.000 1.048 298 L CA 1.136 56.145 54.840 0.282 0.000 0.852 298 L CB -0.701 41.499 42.059 0.236 0.000 1.128 298 L HN 0.236 nan 8.230 nan 0.000 0.482 299 G N -0.795 108.177 108.800 0.287 0.000 2.432 299 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.219 299 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.219 299 G C 1.274 176.332 174.900 0.263 0.000 1.135 299 G CA 0.610 45.861 45.100 0.251 0.000 0.767 299 G HN 0.502 nan 8.290 nan 0.000 0.550 300 W N 1.078 122.410 121.300 0.055 0.000 2.308 300 W HA -0.101 4.559 4.660 -0.000 0.000 0.301 300 W C 1.755 178.116 176.519 -0.263 0.000 1.220 300 W CA 1.139 58.422 57.345 -0.103 0.000 1.240 300 W CB -0.538 28.793 29.460 -0.214 0.000 1.142 300 W HN 0.265 nan 8.180 nan 0.000 0.521 301 F N -2.321 117.733 119.950 0.173 0.000 2.453 301 F HA 0.025 4.552 4.527 -0.000 0.000 0.284 301 F C 1.995 177.709 175.800 -0.143 0.000 1.065 301 F CA 0.161 58.124 58.000 -0.061 0.000 1.411 301 F CB -1.280 37.622 39.000 -0.164 0.000 1.131 301 F HN -0.344 nan 8.300 nan 0.000 0.582 302 L N 0.677 121.862 121.223 -0.064 0.000 2.109 302 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 302 L C 2.263 178.957 176.870 -0.293 0.000 1.086 302 L CA 1.712 56.316 54.840 -0.394 0.000 0.760 302 L CB -0.984 40.495 42.059 -0.967 0.000 0.910 302 L HN 0.070 nan 8.230 nan 0.000 0.437 303 E N -0.146 119.998 120.200 -0.093 0.000 2.031 303 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 303 E C -0.570 176.045 176.600 0.026 0.000 0.994 303 E CA 1.495 57.987 56.400 0.153 0.000 0.800 303 E CB -1.147 28.710 29.700 0.262 0.000 0.752 303 E HN 0.231 nan 8.360 nan 0.000 0.447 304 P HA -0.170 nan 4.420 nan 0.000 0.217 304 P C 0.974 178.156 177.300 -0.198 0.000 1.151 304 P CA 1.331 64.254 63.100 -0.295 0.000 0.849 304 P CB -0.046 31.417 31.700 -0.395 0.000 0.787 305 L N -1.793 119.387 121.223 -0.072 0.000 2.610 305 L HA -0.011 4.328 4.340 -0.000 0.000 0.232 305 L C 1.864 178.825 176.870 0.152 0.000 1.149 305 L CA 1.274 56.148 54.840 0.055 0.000 0.872 305 L CB -0.853 41.259 42.059 0.089 0.000 0.992 305 L HN 0.180 nan 8.230 nan 0.000 0.447 306 T N -5.976 108.649 114.554 0.117 0.000 3.114 306 T HA -0.027 4.323 4.350 -0.000 0.000 0.240 306 T C 1.568 176.327 174.700 0.098 0.000 0.983 306 T CA 0.783 62.988 62.100 0.174 0.000 1.151 306 T CB -0.151 68.901 68.868 0.307 0.000 0.974 306 T HN 0.204 nan 8.240 nan 0.000 0.442 307 T N -1.292 113.301 114.554 0.064 0.000 3.044 307 T HA 0.502 4.851 4.350 -0.000 0.000 0.260 307 T C 1.568 176.241 174.700 -0.045 0.000 1.019 307 T CA 0.436 62.551 62.100 0.025 0.000 0.921 307 T CB -0.037 68.862 68.868 0.052 0.000 1.053 307 T HN 1.049 nan 8.240 nan 0.000 0.533 308 G N 1.066 109.790 108.800 -0.126 0.000 2.225 308 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.264 308 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.264 308 G C -0.483 174.230 174.900 -0.312 0.000 1.060 308 G CA 0.168 45.103 45.100 -0.275 0.000 0.833 308 G HN 0.764 nan 8.290 nan 0.000 0.498 309 D N -1.981 118.267 120.400 -0.254 0.000 2.694 309 D HA 0.398 5.038 4.640 -0.000 0.000 0.260 309 D C -0.514 175.761 176.300 -0.043 0.000 1.250 309 D CA -0.559 53.384 54.000 -0.096 0.000 0.763 309 D CB 0.692 41.514 40.800 0.037 0.000 1.311 309 D HN -0.072 nan 8.370 nan 0.000 0.420 310 Y N 0.537 120.970 120.300 0.221 0.000 2.314 310 Y HA 0.317 4.867 4.550 -0.000 0.000 0.334 310 Y C -1.369 174.589 175.900 0.097 0.000 1.266 310 Y CA -1.356 56.846 58.100 0.170 0.000 1.391 310 Y CB -0.171 38.385 38.460 0.161 0.000 1.306 310 Y HN 0.088 nan 8.280 nan 0.000 0.558 311 P HA -0.092 nan 4.420 nan 0.000 0.268 311 P C 0.205 177.562 177.300 0.096 0.000 1.189 311 P CA 0.197 63.390 63.100 0.154 0.000 0.771 311 P CB 0.742 32.495 31.700 0.088 0.000 0.822 312 K N 1.101 121.552 120.400 0.085 0.000 2.296 312 K HA -0.038 4.282 4.320 -0.000 0.000 0.200 312 K C 1.874 178.497 176.600 0.040 0.000 1.048 312 K CA 1.187 57.511 56.287 0.062 0.000 0.966 312 K CB -0.873 31.663 32.500 0.060 0.000 0.754 312 K HN 0.534 nan 8.250 nan 0.000 0.466 313 S N 0.208 115.937 115.700 0.048 0.000 2.368 313 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 313 S C 2.084 176.704 174.600 0.034 0.000 1.029 313 S CA 1.022 59.269 58.200 0.077 0.000 0.988 313 S CB -0.275 63.017 63.200 0.154 0.000 0.838 313 S HN 0.141 nan 8.310 nan 0.000 0.462 314 M N 1.184 120.681 119.600 -0.172 0.000 2.059 314 M HA -0.042 4.438 4.480 -0.000 0.000 0.259 314 M C 2.782 178.957 176.300 -0.207 0.000 1.072 314 M CA 1.436 56.481 55.300 -0.426 0.000 1.117 314 M CB -0.549 31.633 32.600 -0.697 0.000 1.320 314 M HN 0.232 nan 8.290 nan 0.000 0.408 315 R N 0.580 121.021 120.500 -0.098 0.000 2.140 315 R HA -0.199 4.141 4.340 -0.000 0.000 0.250 315 R C 1.871 178.142 176.300 -0.047 0.000 1.150 315 R CA 1.789 57.865 56.100 -0.041 0.000 0.966 315 R CB -0.669 29.651 30.300 0.035 0.000 0.869 315 R HN 0.597 nan 8.270 nan 0.000 0.445 316 E N -0.095 120.091 120.200 -0.023 0.000 2.122 316 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 316 E C 2.107 178.696 176.600 -0.019 0.000 0.977 316 E CA 0.620 57.013 56.400 -0.012 0.000 0.820 316 E CB 0.089 29.794 29.700 0.009 0.000 0.770 316 E HN 0.293 nan 8.360 nan 0.000 0.462 317 L N 0.181 121.402 121.223 -0.004 0.000 2.298 317 L HA -0.021 4.319 4.340 -0.000 0.000 0.209 317 L C 2.090 178.934 176.870 -0.044 0.000 1.084 317 L CA 0.317 55.160 54.840 0.005 0.000 0.816 317 L CB 0.317 42.425 42.059 0.081 0.000 0.967 317 L HN -0.023 nan 8.230 nan 0.000 0.460 318 V N -1.407 118.443 119.914 -0.108 0.000 3.307 318 V HA 0.027 4.147 4.120 -0.000 0.000 0.253 318 V C 1.190 177.146 176.094 -0.230 0.000 1.149 318 V CA 0.292 62.448 62.300 -0.239 0.000 1.112 318 V CB -0.089 31.434 31.823 -0.499 0.000 0.777 318 V HN 0.363 nan 8.190 nan 0.000 0.464 319 K N -0.267 120.036 120.400 -0.162 0.000 1.867 319 K HA -0.324 3.996 4.320 -0.000 0.000 0.140 319 K C 1.469 177.984 176.600 -0.143 0.000 1.408 319 K CA 1.291 57.505 56.287 -0.120 0.000 0.461 319 K CB -1.795 30.652 32.500 -0.089 0.000 0.594 319 K HN 0.414 nan 8.250 nan 0.000 0.888 320 G N 0.364 109.096 108.800 -0.114 0.000 2.527 320 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 320 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 320 G C 1.110 175.924 174.900 -0.143 0.000 1.117 320 G CA 1.316 46.350 45.100 -0.110 0.000 0.759 320 G HN 0.351 nan 8.290 nan 0.000 0.556 321 R N -1.361 119.022 120.500 -0.195 0.000 2.299 321 R HA 0.198 4.538 4.340 -0.000 0.000 0.197 321 R C -0.107 175.970 176.300 -0.372 0.000 0.971 321 R CA -0.305 55.653 56.100 -0.238 0.000 1.030 321 R CB 0.040 30.196 30.300 -0.240 0.000 0.932 321 R HN 0.242 nan 8.270 nan 0.000 0.477 322 L N 1.997 122.985 121.223 -0.391 0.000 2.265 322 L HA 0.370 4.710 4.340 -0.000 0.000 0.289 322 L C -2.401 174.322 176.870 -0.244 0.000 1.033 322 L CA -2.601 52.004 54.840 -0.391 0.000 0.814 322 L CB 1.110 42.908 42.059 -0.435 0.000 1.203 322 L HN -0.189 nan 8.230 nan 0.000 0.423 323 P HA 0.160 nan 4.420 nan 0.000 0.269 323 P C -1.120 175.954 177.300 -0.377 0.000 1.215 323 P CA -0.147 62.660 63.100 -0.488 0.000 0.780 323 P CB 0.437 31.503 31.700 -1.056 0.000 0.898 324 K N 1.425 121.659 120.400 -0.277 0.000 2.139 324 K HA 0.462 4.782 4.320 -0.000 0.000 0.243 324 K C -0.363 176.155 176.600 -0.136 0.000 0.983 324 K CA -0.515 55.709 56.287 -0.105 0.000 0.890 324 K CB 0.784 33.275 32.500 -0.015 0.000 1.090 324 K HN 0.295 nan 8.250 nan 0.000 0.445 325 F N 0.906 120.945 119.950 0.147 0.000 2.399 325 F HA 0.106 4.633 4.527 -0.000 0.000 0.334 325 F C 1.184 177.014 175.800 0.050 0.000 1.097 325 F CA -0.490 57.570 58.000 0.101 0.000 1.076 325 F CB 1.457 40.454 39.000 -0.005 0.000 1.162 325 F HN 0.503 nan 8.300 nan 0.000 0.495 326 S N 1.729 117.558 115.700 0.215 0.000 2.579 326 S HA 0.305 4.775 4.470 -0.000 0.000 0.275 326 S C 1.133 175.800 174.600 0.112 0.000 1.345 326 S CA -0.394 57.877 58.200 0.120 0.000 1.031 326 S CB 1.275 64.522 63.200 0.079 0.000 0.892 326 S HN 0.860 nan 8.310 nan 0.000 0.529 327 A N 1.396 124.258 122.820 0.070 0.000 1.927 327 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 327 A C 1.823 179.429 177.584 0.036 0.000 1.185 327 A CA 2.320 54.386 52.037 0.049 0.000 0.639 327 A CB -1.458 17.561 19.000 0.032 0.000 0.820 327 A HN 1.044 nan 8.150 nan 0.000 0.451 328 D N -1.005 119.417 120.400 0.038 0.000 2.117 328 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 328 D C 1.367 177.682 176.300 0.025 0.000 0.982 328 D CA 1.377 55.393 54.000 0.026 0.000 0.828 328 D CB -0.113 40.703 40.800 0.028 0.000 0.967 328 D HN 0.352 nan 8.370 nan 0.000 0.464 329 D N -0.428 120.005 120.400 0.056 0.000 2.097 329 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 329 D C 1.994 178.260 176.300 -0.057 0.000 0.989 329 D CA 0.709 54.741 54.000 0.054 0.000 0.827 329 D CB -0.568 40.344 40.800 0.187 0.000 0.966 329 D HN 0.106 nan 8.370 nan 0.000 0.456 330 S N 0.222 115.896 115.700 -0.043 0.000 2.359 330 S HA -0.260 4.210 4.470 -0.000 0.000 0.222 330 S C 1.838 176.358 174.600 -0.134 0.000 1.038 330 S CA 1.936 60.044 58.200 -0.155 0.000 1.051 330 S CB -0.166 63.014 63.200 -0.032 0.000 0.944 330 S HN 0.159 nan 8.310 nan 0.000 0.433 331 E N 0.794 120.957 120.200 -0.062 0.000 2.077 331 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 331 E C 1.899 178.468 176.600 -0.053 0.000 0.989 331 E CA 1.588 57.961 56.400 -0.046 0.000 0.800 331 E CB -0.219 29.468 29.700 -0.021 0.000 0.746 331 E HN 0.408 nan 8.360 nan 0.000 0.452 332 K N -0.589 119.781 120.400 -0.050 0.000 2.432 332 K HA 0.119 4.439 4.320 -0.000 0.000 0.196 332 K C 1.744 178.313 176.600 -0.052 0.000 1.038 332 K CA 0.359 56.622 56.287 -0.040 0.000 0.986 332 K CB 0.062 32.551 32.500 -0.019 0.000 0.782 332 K HN 0.177 nan 8.250 nan 0.000 0.485 333 L N 0.565 121.729 121.223 -0.099 0.000 2.418 333 L HA -0.007 4.333 4.340 -0.000 0.000 0.218 333 L C 0.063 176.898 176.870 -0.058 0.000 1.125 333 L CA 0.378 55.154 54.840 -0.107 0.000 0.835 333 L CB 0.090 41.978 42.059 -0.286 0.000 0.953 333 L HN 0.001 nan 8.230 nan 0.000 0.454 334 K N 0.797 121.159 120.400 -0.063 0.000 2.402 334 K HA 0.150 4.470 4.320 -0.000 0.000 0.285 334 K C 0.998 177.580 176.600 -0.030 0.000 1.054 334 K CA 0.641 56.911 56.287 -0.029 0.000 1.001 334 K CB 0.228 32.710 32.500 -0.031 0.000 0.946 334 K HN 0.240 nan 8.250 nan 0.000 0.473 335 G N 2.597 111.388 108.800 -0.015 0.000 2.179 335 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 335 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 335 G C 0.367 175.107 174.900 -0.266 0.000 1.010 335 G CA 0.054 45.038 45.100 -0.193 0.000 0.736 335 G HN 0.719 nan 8.290 nan 0.000 0.513 336 C N 1.885 121.167 119.300 -0.029 0.000 3.025 336 C HA 0.693 5.153 4.460 -0.000 0.000 0.547 336 C C 0.353 175.496 174.990 0.254 0.000 1.058 336 C CA 0.044 59.093 59.018 0.052 0.000 1.164 336 C CB -2.685 25.109 27.740 0.090 0.000 1.405 336 C HN 0.929 nan 8.230 nan 0.000 0.610 337 Y N -0.493 119.856 120.300 0.082 0.000 2.732 337 Y HA 0.436 4.986 4.550 -0.000 0.000 0.342 337 Y C -0.210 175.711 175.900 0.034 0.000 1.203 337 Y CA -1.107 57.024 58.100 0.052 0.000 1.092 337 Y CB 0.199 38.679 38.460 0.034 0.000 1.345 337 Y HN 0.026 nan 8.280 nan 0.000 0.458 338 D N 0.941 121.441 120.400 0.167 0.000 2.423 338 D HA 0.183 4.822 4.640 -0.000 0.000 0.212 338 D C -0.423 176.183 176.300 0.509 0.000 1.060 338 D CA 1.205 55.345 54.000 0.234 0.000 0.872 338 D CB 0.719 41.686 40.800 0.279 0.000 1.012 338 D HN 0.427 nan 8.370 nan 0.000 0.503 339 F N -0.980 119.283 119.950 0.522 0.000 2.713 339 F HA 0.506 5.033 4.527 -0.000 0.000 0.311 339 F C -1.587 174.369 175.800 0.260 0.000 1.141 339 F CA -1.415 56.855 58.000 0.452 0.000 0.939 339 F CB 1.080 40.362 39.000 0.469 0.000 1.325 339 F HN -0.423 nan 8.300 nan 0.000 0.453 340 I N 2.280 123.024 120.570 0.289 0.000 2.355 340 I HA 0.456 4.626 4.170 -0.000 0.000 0.288 340 I C 0.485 176.801 176.117 0.331 0.000 0.999 340 I CA -0.690 60.633 61.300 0.039 0.000 1.163 340 I CB 0.893 38.785 38.000 -0.180 0.000 1.316 340 I HN 0.915 nan 8.210 nan 0.000 0.454 341 G N 5.989 114.989 108.800 0.333 0.000 2.415 341 G HA2 0.489 4.449 3.960 -0.000 0.000 0.269 341 G HA3 0.489 4.449 3.960 -0.000 0.000 0.269 341 G C -0.621 174.353 174.900 0.123 0.000 1.209 341 G CA -0.396 44.870 45.100 0.276 0.000 0.835 341 G HN 0.506 nan 8.290 nan 0.000 0.534 342 M N 1.943 121.623 119.600 0.132 0.000 2.253 342 M HA 0.371 4.851 4.480 -0.000 0.000 0.314 342 M C -1.067 175.285 176.300 0.088 0.000 1.019 342 M CA -0.693 54.674 55.300 0.112 0.000 0.932 342 M CB 1.806 34.496 32.600 0.150 0.000 1.606 342 M HN 0.368 nan 8.290 nan 0.000 0.430 343 N N 3.559 122.306 118.700 0.078 0.000 2.424 343 N HA 0.395 5.135 4.740 -0.000 0.000 0.271 343 N C -1.993 173.608 175.510 0.153 0.000 0.985 343 N CA -0.212 52.866 53.050 0.047 0.000 0.921 343 N CB 1.187 39.695 38.487 0.035 0.000 1.149 343 N HN 0.603 nan 8.380 nan 0.000 0.492 344 Y N 1.643 121.876 120.300 -0.111 0.000 2.477 344 Y HA 0.413 4.963 4.550 -0.000 0.000 0.347 344 Y C -0.739 175.003 175.900 -0.263 0.000 0.981 344 Y CA -0.518 57.574 58.100 -0.013 0.000 1.033 344 Y CB 1.121 39.630 38.460 0.082 0.000 1.245 344 Y HN 0.581 nan 8.280 nan 0.000 0.455 345 Y N 1.443 121.424 120.300 -0.532 0.000 2.619 345 Y HA 0.313 4.863 4.550 -0.000 0.000 0.273 345 Y C 0.668 176.244 175.900 -0.541 0.000 1.175 345 Y CA 0.429 58.364 58.100 -0.275 0.000 1.157 345 Y CB 1.451 39.979 38.460 0.114 0.000 1.329 345 Y HN 0.626 nan 8.280 nan 0.000 0.503 346 T N -0.536 113.557 114.554 -0.769 0.000 2.718 346 T HA 0.788 5.138 4.350 -0.000 0.000 0.306 346 T C -1.928 172.578 174.700 -0.324 0.000 1.485 346 T CA -0.106 61.696 62.100 -0.497 0.000 0.997 346 T CB 1.222 69.810 68.868 -0.467 0.000 1.504 346 T HN 0.131 nan 8.240 nan 0.000 0.497 347 A N 0.758 123.510 122.820 -0.113 0.000 2.469 347 A HA 0.878 5.198 4.320 -0.000 0.000 0.299 347 A C -0.502 177.015 177.584 -0.111 0.000 1.098 347 A CA -0.588 51.439 52.037 -0.017 0.000 0.737 347 A CB 2.027 21.047 19.000 0.034 0.000 1.312 347 A HN 0.830 nan 8.150 nan 0.000 0.414 348 T N -0.070 114.358 114.554 -0.209 0.000 2.909 348 T HA 0.611 4.961 4.350 -0.000 0.000 0.299 348 T C -0.962 173.536 174.700 -0.336 0.000 1.073 348 T CA -0.297 61.569 62.100 -0.389 0.000 0.999 348 T CB 0.368 68.878 68.868 -0.596 0.000 1.098 348 T HN 0.408 nan 8.240 nan 0.000 0.477 349 Y N 1.645 121.864 120.300 -0.135 0.000 2.335 349 Y HA 0.544 5.094 4.550 -0.000 0.000 0.348 349 Y C 0.644 176.445 175.900 -0.165 0.000 1.280 349 Y CA -0.261 57.784 58.100 -0.091 0.000 1.504 349 Y CB 0.601 39.038 38.460 -0.040 0.000 1.366 349 Y HN 0.343 nan 8.280 nan 0.000 0.621 350 V N 0.472 120.422 119.914 0.061 0.000 2.852 350 V HA 0.386 4.505 4.120 -0.000 0.000 0.300 350 V C -0.485 175.587 176.094 -0.038 0.000 1.205 350 V CA -0.467 61.802 62.300 -0.052 0.000 0.940 350 V CB 2.305 34.054 31.823 -0.122 0.000 1.047 350 V HN 0.930 nan 8.190 nan 0.000 0.429 351 T N 3.032 117.550 114.554 -0.059 0.000 2.681 351 T HA 0.454 4.804 4.350 -0.000 0.000 0.296 351 T C -1.054 173.605 174.700 -0.069 0.000 1.157 351 T CA -0.551 61.516 62.100 -0.055 0.000 1.025 351 T CB 1.813 70.653 68.868 -0.046 0.000 1.441 351 T HN 0.625 nan 8.240 nan 0.000 0.504 352 N N 1.063 119.727 118.700 -0.060 0.000 2.497 352 N HA 0.532 5.272 4.740 -0.000 0.000 0.268 352 N C -0.280 175.189 175.510 -0.069 0.000 1.171 352 N CA 0.070 53.081 53.050 -0.066 0.000 0.948 352 N CB 1.026 39.482 38.487 -0.052 0.000 1.069 352 N HN 0.786 nan 8.380 nan 0.000 0.460 353 A N 2.548 125.317 122.820 -0.084 0.000 2.462 353 A HA 0.356 4.676 4.320 -0.000 0.000 0.243 353 A C 0.462 178.007 177.584 -0.065 0.000 1.076 353 A CA -0.536 51.452 52.037 -0.082 0.000 0.773 353 A CB -0.064 18.873 19.000 -0.104 0.000 1.010 353 A HN 0.530 nan 8.150 nan 0.000 0.493 362 S N -0.052 115.663 115.700 0.025 0.000 2.547 362 S HA 0.366 4.836 4.470 -0.000 0.000 0.270 362 S C 0.138 174.782 174.600 0.073 0.000 1.150 362 S CA -0.454 57.780 58.200 0.058 0.000 0.850 362 S CB 1.177 64.393 63.200 0.027 0.000 1.118 362 S HN 0.653 nan 8.310 nan 0.000 0.461 363 Y N 2.893 123.190 120.300 -0.005 0.000 2.102 363 Y HA -0.152 4.398 4.550 -0.000 0.000 0.280 363 Y C 2.018 177.864 175.900 -0.091 0.000 1.178 363 Y CA 2.552 60.613 58.100 -0.064 0.000 1.146 363 Y CB -0.094 38.175 38.460 -0.318 0.000 0.968 363 Y HN 0.791 nan 8.280 nan 0.000 0.504 364 E N -0.492 119.733 120.200 0.043 0.000 2.209 364 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 364 E C 1.948 178.419 176.600 -0.214 0.000 0.993 364 E CA 1.858 58.227 56.400 -0.051 0.000 0.819 364 E CB -0.404 29.311 29.700 0.026 0.000 0.745 364 E HN 0.708 nan 8.360 nan 0.000 0.477 365 T N -2.527 111.907 114.554 -0.200 0.000 3.092 365 T HA 0.095 4.445 4.350 -0.000 0.000 0.258 365 T C 0.974 175.496 174.700 -0.296 0.000 1.031 365 T CA -0.247 61.722 62.100 -0.219 0.000 0.925 365 T CB 0.346 69.137 68.868 -0.129 0.000 1.036 365 T HN -0.192 nan 8.240 nan 0.000 0.544 366 D N 2.821 122.982 120.400 -0.398 0.000 2.123 366 D HA -0.012 4.628 4.640 -0.000 0.000 0.200 366 D C 0.624 176.495 176.300 -0.715 0.000 0.976 366 D CA 0.973 54.746 54.000 -0.379 0.000 0.831 366 D CB -0.403 40.328 40.800 -0.115 0.000 0.974 366 D HN 0.704 nan 8.370 nan 0.000 0.469 367 D N 1.228 120.737 120.400 -1.486 0.000 2.417 367 D HA -0.071 4.569 4.640 -0.000 0.000 0.250 367 D C 0.085 176.008 176.300 -0.628 0.000 1.166 367 D CA 0.038 53.193 54.000 -1.409 0.000 0.881 367 D CB 0.504 40.359 40.800 -1.575 0.000 1.164 367 D HN -0.144 nan 8.370 nan 0.000 0.467 368 Q N 2.201 121.769 119.800 -0.386 0.000 2.938 368 Q HA 0.194 4.534 4.340 -0.000 0.000 0.343 368 Q C -0.605 175.274 176.000 -0.201 0.000 1.185 368 Q CA -0.220 55.436 55.803 -0.244 0.000 0.939 368 Q CB 0.186 28.826 28.738 -0.162 0.000 1.480 368 Q HN 0.346 nan 8.270 nan 0.000 0.442 369 V N 0.761 120.534 119.914 -0.235 0.000 2.444 369 V HA 0.262 4.382 4.120 -0.000 0.000 0.294 369 V C 0.312 176.313 176.094 -0.156 0.000 1.022 369 V CA -0.690 61.501 62.300 -0.182 0.000 0.850 369 V CB 1.911 33.618 31.823 -0.193 0.000 0.992 369 V HN 0.165 nan 8.190 nan 0.000 0.426 370 T N 6.019 120.501 114.554 -0.120 0.000 2.794 370 T HA 0.311 4.661 4.350 -0.000 0.000 0.296 370 T C -0.005 174.627 174.700 -0.112 0.000 0.949 370 T CA -0.354 61.684 62.100 -0.103 0.000 1.101 370 T CB 0.226 69.046 68.868 -0.078 0.000 0.905 370 T HN 0.610 nan 8.240 nan 0.000 0.516 371 K N 2.320 122.641 120.400 -0.132 0.000 2.159 371 K HA 0.658 4.978 4.320 -0.000 0.000 0.266 371 K C -0.135 176.335 176.600 -0.218 0.000 0.975 371 K CA -0.831 55.343 56.287 -0.189 0.000 0.865 371 K CB 1.845 34.208 32.500 -0.229 0.000 1.087 371 K HN 0.499 nan 8.250 nan 0.000 0.446 372 T N 0.929 115.344 114.554 -0.231 0.000 2.900 372 T HA 0.438 4.787 4.350 -0.000 0.000 0.303 372 T C -0.500 174.070 174.700 -0.216 0.000 1.142 372 T CA -0.670 61.319 62.100 -0.186 0.000 1.007 372 T CB 0.606 69.461 68.868 -0.022 0.000 1.156 372 T HN 0.481 nan 8.240 nan 0.000 0.490 373 F N 1.221 121.166 119.950 -0.009 0.000 2.765 373 F HA 0.409 4.936 4.527 -0.000 0.000 0.302 373 F C 1.120 176.988 175.800 0.113 0.000 1.111 373 F CA -0.381 57.530 58.000 -0.148 0.000 1.359 373 F CB 0.555 39.247 39.000 -0.513 0.000 1.097 373 F HN 0.412 nan 8.300 nan 0.000 0.577 374 E N -0.826 119.589 120.200 0.360 0.000 2.227 374 E HA 0.422 4.772 4.350 -0.000 0.000 0.268 374 E C 0.589 177.227 176.600 0.062 0.000 0.907 374 E CA -0.551 56.020 56.400 0.285 0.000 0.786 374 E CB 2.261 32.060 29.700 0.164 0.000 1.191 374 E HN -0.070 nan 8.360 nan 0.000 0.411 375 R N 1.434 121.882 120.500 -0.087 0.000 2.064 375 R HA 0.225 4.565 4.340 -0.000 0.000 0.210 375 R C -0.057 176.161 176.300 -0.137 0.000 1.221 375 R CA 0.629 56.521 56.100 -0.347 0.000 1.055 375 R CB 0.581 30.613 30.300 -0.447 0.000 0.946 375 R HN 0.327 nan 8.270 nan 0.000 0.459 376 N N 1.083 119.754 118.700 -0.050 0.000 2.723 376 N HA 0.114 4.854 4.740 -0.000 0.000 0.290 376 N C -0.984 174.537 175.510 0.019 0.000 1.882 376 N CA -0.013 53.026 53.050 -0.019 0.000 0.851 376 N CB 1.549 40.025 38.487 -0.018 0.000 1.234 376 N HN 0.296 nan 8.380 nan 0.000 0.491 377 Q N -0.794 119.027 119.800 0.034 0.000 2.305 377 Q HA -0.217 4.123 4.340 -0.000 0.000 0.203 377 Q C -0.093 175.959 176.000 0.086 0.000 0.663 377 Q CA 1.360 57.199 55.803 0.060 0.000 1.389 377 Q CB -0.518 28.248 28.738 0.048 0.000 1.566 377 Q HN 0.330 nan 8.270 nan 0.000 0.755 378 K N 1.864 122.322 120.400 0.095 0.000 2.264 378 K HA 0.278 4.597 4.320 -0.000 0.000 0.277 378 K C -2.477 174.249 176.600 0.210 0.000 1.067 378 K CA -1.969 54.399 56.287 0.135 0.000 0.900 378 K CB 1.033 33.605 32.500 0.120 0.000 1.124 378 K HN -0.092 nan 8.250 nan 0.000 0.469 379 P HA -0.027 nan 4.420 nan 0.000 0.269 379 P C 0.828 178.300 177.300 0.287 0.000 1.215 379 P CA -0.033 63.224 63.100 0.262 0.000 0.780 379 P CB 0.725 32.586 31.700 0.268 0.000 0.898 380 I N -0.082 120.617 120.570 0.215 0.000 2.614 380 I HA -0.001 4.169 4.170 -0.000 0.000 0.258 380 I C 0.772 176.992 176.117 0.171 0.000 1.189 380 I CA 1.329 62.706 61.300 0.128 0.000 1.462 380 I CB -0.286 37.533 38.000 -0.302 0.000 1.092 380 I HN 0.562 nan 8.210 nan 0.000 0.442 381 G N -1.269 107.651 108.800 0.200 0.000 2.523 381 G HA2 0.124 4.084 3.960 -0.000 0.000 0.291 381 G HA3 0.124 4.084 3.960 -0.000 0.000 0.291 381 G C -1.500 173.543 174.900 0.239 0.000 1.450 381 G CA -0.634 44.590 45.100 0.207 0.000 0.790 381 G HN 0.154 nan 8.290 nan 0.000 0.496 382 H N 0.712 119.840 119.070 0.096 0.000 3.157 382 H HA 0.342 4.898 4.556 -0.000 0.000 0.299 382 H C 0.659 175.914 175.328 -0.121 0.000 0.961 382 H CA 0.665 56.729 56.048 0.026 0.000 1.428 382 H CB 0.757 30.538 29.762 0.032 0.000 1.459 382 H HN 0.713 nan 8.280 nan 0.000 0.566 383 A N 7.032 129.396 122.820 -0.760 0.000 2.454 383 A HA 0.302 4.622 4.320 -0.000 0.000 0.260 383 A C 0.130 177.241 177.584 -0.789 0.000 1.106 383 A CA -0.467 50.994 52.037 -0.959 0.000 0.780 383 A CB 0.132 18.699 19.000 -0.720 0.000 1.044 383 A HN 0.744 nan 8.150 nan 0.000 0.498 384 L N 1.152 122.070 121.223 -0.510 0.000 2.472 384 L HA 0.324 4.664 4.340 -0.000 0.000 0.256 384 L C 0.383 177.171 176.870 -0.136 0.000 1.111 384 L CA -0.939 53.767 54.840 -0.223 0.000 0.800 384 L CB 0.349 42.345 42.059 -0.105 0.000 1.286 384 L HN 0.761 nan 8.230 nan 0.000 0.479 385 Y N 0.344 120.570 120.300 -0.124 0.000 2.620 385 Y HA 0.324 4.874 4.550 -0.000 0.000 0.330 385 Y C 0.853 176.722 175.900 -0.052 0.000 1.186 385 Y CA 0.897 58.949 58.100 -0.079 0.000 1.467 385 Y CB 0.505 38.929 38.460 -0.059 0.000 1.262 385 Y HN 0.661 nan 8.280 nan 0.000 0.550 386 G N 2.458 110.833 108.800 -0.708 0.000 2.339 386 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.209 386 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.209 386 G C 1.170 175.946 174.900 -0.206 0.000 1.015 386 G CA 0.442 45.234 45.100 -0.514 0.000 0.635 386 G HN 2.015 nan 8.290 nan 0.000 0.499 387 G N -1.118 107.573 108.800 -0.182 0.000 2.199 387 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 387 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 387 G C 1.053 175.913 174.900 -0.067 0.000 0.982 387 G CA 1.348 46.368 45.100 -0.133 0.000 0.632 387 G HN 1.519 nan 8.290 nan 0.000 0.529 388 W N 0.715 121.906 121.300 -0.183 0.000 2.674 388 W HA 0.405 5.065 4.660 -0.000 0.000 0.298 388 W C 1.411 177.811 176.519 -0.199 0.000 1.115 388 W CA 1.269 58.549 57.345 -0.108 0.000 1.532 388 W CB -0.034 29.451 29.460 0.042 0.000 1.142 388 W HN 0.262 nan 8.180 nan 0.000 0.528 389 Q N 1.755 121.546 119.800 -0.017 0.000 2.262 389 Q HA 0.041 4.381 4.340 -0.000 0.000 0.272 389 Q C -1.462 174.346 176.000 -0.319 0.000 1.076 389 Q CA 0.261 55.945 55.803 -0.199 0.000 0.905 389 Q CB 0.104 28.906 28.738 0.105 0.000 1.182 389 Q HN 0.166 nan 8.270 nan 0.000 0.390 390 H N 1.280 120.096 119.070 -0.423 0.000 2.472 390 H HA 0.262 4.818 4.556 -0.000 0.000 0.338 390 H C -0.784 174.511 175.328 -0.055 0.000 1.133 390 H CA -0.662 55.226 56.048 -0.268 0.000 1.216 390 H CB 1.801 31.355 29.762 -0.346 0.000 1.497 390 H HN 0.466 nan 8.280 nan 0.000 0.500 391 V N 4.416 124.432 119.914 0.170 0.000 2.397 391 V HA 0.305 4.424 4.120 -0.000 0.000 0.262 391 V C -0.782 175.359 176.094 0.079 0.000 1.047 391 V CA -0.215 62.237 62.300 0.253 0.000 1.003 391 V CB -0.662 31.374 31.823 0.354 0.000 1.037 391 V HN 0.547 nan 8.190 nan 0.000 0.480 392 V N 6.888 126.796 119.914 -0.010 0.000 2.383 392 V HA 0.370 4.490 4.120 -0.000 0.000 0.264 392 V C -1.786 174.078 176.094 -0.384 0.000 1.001 392 V CA -1.064 61.027 62.300 -0.348 0.000 0.828 392 V CB 0.874 32.356 31.823 -0.568 0.000 1.069 392 V HN 0.650 nan 8.190 nan 0.000 0.451 393 P HA -0.114 nan 4.420 nan 0.000 0.217 393 P C 1.690 178.765 177.300 -0.375 0.000 1.150 393 P CA 1.465 64.124 63.100 -0.734 0.000 0.832 393 P CB 0.065 31.398 31.700 -0.613 0.000 0.787 394 W N -0.565 120.627 121.300 -0.181 0.000 2.468 394 W HA 0.078 4.738 4.660 -0.000 0.000 0.262 394 W C 1.479 177.893 176.519 -0.174 0.000 1.241 394 W CA 0.651 57.909 57.345 -0.145 0.000 1.232 394 W CB -2.114 27.275 29.460 -0.119 0.000 1.124 394 W HN -0.102 nan 8.180 nan 0.000 0.597 395 G N 2.255 110.800 108.800 -0.426 0.000 2.432 395 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 395 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 395 G C 1.638 176.204 174.900 -0.558 0.000 1.135 395 G CA 0.865 45.762 45.100 -0.338 0.000 0.767 395 G HN 0.285 nan 8.290 nan 0.000 0.550 396 L N -0.859 119.843 121.223 -0.867 0.000 2.056 396 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 396 L C 2.554 179.232 176.870 -0.320 0.000 1.078 396 L CA 1.455 55.782 54.840 -0.855 0.000 0.749 396 L CB -0.314 41.419 42.059 -0.544 0.000 0.901 396 L HN 0.384 nan 8.230 nan 0.000 0.433 397 Y N 1.047 121.180 120.300 -0.278 0.000 2.070 397 Y HA -0.328 4.222 4.550 -0.000 0.000 0.280 397 Y C 2.622 178.381 175.900 -0.235 0.000 1.148 397 Y CA 1.921 59.919 58.100 -0.169 0.000 1.125 397 Y CB -0.174 38.224 38.460 -0.103 0.000 0.975 397 Y HN 0.003 nan 8.280 nan 0.000 0.492 398 K N -0.334 119.834 120.400 -0.386 0.000 2.057 398 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 398 K C 2.003 178.156 176.600 -0.744 0.000 1.049 398 K CA 1.631 57.445 56.287 -0.789 0.000 0.931 398 K CB -0.527 31.100 32.500 -1.455 0.000 0.714 398 K HN 0.352 nan 8.250 nan 0.000 0.440 399 L N 1.269 122.219 121.223 -0.456 0.000 2.141 399 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 399 L C 1.856 178.791 176.870 0.108 0.000 1.094 399 L CA 1.310 56.216 54.840 0.109 0.000 0.763 399 L CB -0.150 42.069 42.059 0.267 0.000 0.908 399 L HN 0.092 nan 8.230 nan 0.000 0.437 400 L N -1.952 119.231 121.223 -0.065 0.000 2.072 400 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 400 L C 2.382 179.210 176.870 -0.070 0.000 1.079 400 L CA 0.749 55.569 54.840 -0.034 0.000 0.752 400 L CB -0.457 41.570 42.059 -0.054 0.000 0.906 400 L HN 0.077 nan 8.230 nan 0.000 0.436 401 V N -0.942 118.838 119.914 -0.223 0.000 2.307 401 V HA -0.343 3.777 4.120 -0.000 0.000 0.245 401 V C 2.197 178.269 176.094 -0.036 0.000 1.045 401 V CA 1.885 64.063 62.300 -0.203 0.000 1.024 401 V CB -0.634 30.953 31.823 -0.394 0.000 0.651 401 V HN 0.409 nan 8.190 nan 0.000 0.449 402 Y N 1.471 121.744 120.300 -0.044 0.000 2.114 402 Y HA -0.324 4.226 4.550 -0.000 0.000 0.282 402 Y C 2.690 178.651 175.900 0.102 0.000 1.165 402 Y CA 2.512 60.676 58.100 0.107 0.000 1.148 402 Y CB -0.549 38.133 38.460 0.371 0.000 0.972 402 Y HN 0.251 nan 8.280 nan 0.000 0.504 403 T N 1.124 115.793 114.554 0.192 0.000 2.684 403 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 403 T C 1.919 176.642 174.700 0.037 0.000 1.036 403 T CA 1.730 63.946 62.100 0.193 0.000 1.148 403 T CB -0.336 68.672 68.868 0.233 0.000 0.863 403 T HN 0.245 nan 8.240 nan 0.000 0.436 404 K N 0.992 121.390 120.400 -0.003 0.000 1.991 404 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 404 K C 2.317 178.809 176.600 -0.179 0.000 1.049 404 K CA 1.868 58.136 56.287 -0.032 0.000 0.932 404 K CB -0.314 32.183 32.500 -0.005 0.000 0.717 404 K HN 0.274 nan 8.250 nan 0.000 0.441 405 E N -0.551 119.521 120.200 -0.214 0.000 2.118 405 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 405 E C 1.749 177.993 176.600 -0.593 0.000 0.992 405 E CA 2.251 58.479 56.400 -0.286 0.000 0.804 405 E CB 0.063 29.656 29.700 -0.178 0.000 0.741 405 E HN 0.437 nan 8.360 nan 0.000 0.458 406 T N -1.460 112.661 114.554 -0.722 0.000 3.009 406 T HA -0.008 4.342 4.350 -0.000 0.000 0.258 406 T C 0.736 174.777 174.700 -1.098 0.000 1.063 406 T CA 0.776 62.283 62.100 -0.987 0.000 1.139 406 T CB -0.047 67.995 68.868 -1.376 0.000 0.890 406 T HN 0.182 nan 8.240 nan 0.000 0.471 407 Y N -0.066 119.998 120.300 -0.393 0.000 2.500 407 Y HA 0.285 4.835 4.550 -0.000 0.000 0.246 407 Y C 0.355 176.237 175.900 -0.030 0.000 1.146 407 Y CA -1.076 56.933 58.100 -0.152 0.000 1.230 407 Y CB -0.119 38.323 38.460 -0.029 0.000 1.214 407 Y HN 0.235 nan 8.280 nan 0.000 0.526 408 H N -0.333 118.801 119.070 0.106 0.000 2.592 408 H HA -0.133 4.423 4.556 -0.000 0.000 0.323 408 H C 0.250 175.678 175.328 0.166 0.000 1.117 408 H CA 0.736 56.844 56.048 0.099 0.000 1.120 408 H CB -1.545 28.255 29.762 0.064 0.000 1.561 408 H HN 0.240 nan 8.280 nan 0.000 0.409 409 V N 0.755 120.825 119.914 0.259 0.000 2.470 409 V HA 0.125 4.245 4.120 -0.000 0.000 0.276 409 V C -1.059 175.185 176.094 0.251 0.000 1.040 409 V CA -1.000 61.486 62.300 0.309 0.000 1.008 409 V CB 1.529 33.500 31.823 0.248 0.000 0.990 409 V HN 0.026 nan 8.190 nan 0.000 0.477 410 P HA -0.048 nan 4.420 nan 0.000 0.215 410 P C -0.100 177.300 177.300 0.168 0.000 1.157 410 P CA 1.094 64.302 63.100 0.181 0.000 0.874 410 P CB 0.088 31.880 31.700 0.152 0.000 0.790 411 V N 0.190 120.240 119.914 0.226 0.000 2.525 411 V HA 0.257 4.377 4.120 -0.000 0.000 0.299 411 V C -0.521 175.666 176.094 0.154 0.000 1.034 411 V CA -0.697 61.694 62.300 0.151 0.000 0.863 411 V CB 2.097 34.045 31.823 0.207 0.000 0.999 411 V HN -0.137 nan 8.190 nan 0.000 0.423 412 L N 4.635 125.848 121.223 -0.017 0.000 2.322 412 L HA 0.721 5.061 4.340 -0.000 0.000 0.269 412 L C -0.792 175.914 176.870 -0.274 0.000 1.012 412 L CA -0.754 54.094 54.840 0.012 0.000 0.815 412 L CB 1.727 43.820 42.059 0.057 0.000 1.295 412 L HN 0.569 nan 8.230 nan 0.000 0.438 413 Y N -0.426 119.935 120.300 0.102 0.000 2.553 413 Y HA 0.488 5.038 4.550 -0.000 0.000 0.347 413 Y C -0.039 175.927 175.900 0.109 0.000 1.019 413 Y CA -0.956 57.174 58.100 0.050 0.000 1.032 413 Y CB 1.947 40.387 38.460 -0.033 0.000 1.284 413 Y HN 0.090 nan 8.280 nan 0.000 0.466 414 V N 1.996 122.100 119.914 0.317 0.000 2.284 414 V HA 0.070 4.190 4.120 -0.000 0.000 0.260 414 V C 0.661 176.877 176.094 0.203 0.000 1.084 414 V CA 0.070 62.511 62.300 0.235 0.000 0.894 414 V CB -0.064 31.918 31.823 0.265 0.000 1.119 414 V HN 1.069 nan 8.190 nan 0.000 0.484 415 T N 0.593 115.221 114.554 0.123 0.000 3.055 415 T HA 0.134 4.484 4.350 -0.000 0.000 0.265 415 T C 0.489 175.176 174.700 -0.021 0.000 1.111 415 T CA 0.452 62.541 62.100 -0.018 0.000 1.118 415 T CB 0.268 69.034 68.868 -0.171 0.000 0.909 415 T HN 0.617 nan 8.240 nan 0.000 0.501 416 E N 0.488 120.659 120.200 -0.049 0.000 2.294 416 E HA 0.506 4.856 4.350 -0.000 0.000 0.272 416 E C -1.669 174.826 176.600 -0.175 0.000 0.896 416 E CA -0.403 55.957 56.400 -0.067 0.000 0.802 416 E CB 2.135 31.681 29.700 -0.256 0.000 1.267 416 E HN 0.151 nan 8.360 nan 0.000 0.406 417 S N 2.123 117.761 115.700 -0.104 0.000 2.575 417 S HA 0.896 5.366 4.470 -0.000 0.000 0.278 417 S C -0.681 174.034 174.600 0.192 0.000 1.139 417 S CA -0.007 58.120 58.200 -0.121 0.000 0.954 417 S CB 1.555 64.713 63.200 -0.070 0.000 1.054 417 S HN 0.711 nan 8.310 nan 0.000 0.483 418 G N 2.616 111.480 108.800 0.107 0.000 2.342 418 G HA2 0.539 4.499 3.960 -0.000 0.000 0.297 418 G HA3 0.539 4.499 3.960 -0.000 0.000 0.297 418 G C -1.488 173.383 174.900 -0.048 0.000 1.313 418 G CA -0.363 44.856 45.100 0.199 0.000 0.830 418 G HN 1.254 nan 8.290 nan 0.000 0.506 419 M N -0.393 119.090 119.600 -0.194 0.000 2.457 419 M HA 0.816 5.296 4.480 -0.000 0.000 0.300 419 M C -1.158 174.944 176.300 -0.330 0.000 1.141 419 M CA -1.068 53.963 55.300 -0.447 0.000 0.901 419 M CB 2.344 34.290 32.600 -1.089 0.000 1.687 419 M HN 0.733 nan 8.290 nan 0.000 0.449 420 V N 2.776 122.441 119.914 -0.415 0.000 2.530 420 V HA 0.457 4.577 4.120 -0.000 0.000 0.282 420 V C -0.621 175.300 176.094 -0.288 0.000 1.048 420 V CA 0.226 62.123 62.300 -0.671 0.000 0.997 420 V CB 1.172 32.724 31.823 -0.452 0.000 0.987 420 V HN 1.012 nan 8.190 nan 0.000 0.477 421 E N 5.154 125.192 120.200 -0.269 0.000 2.266 421 E HA 0.348 4.698 4.350 -0.000 0.000 0.268 421 E C -0.682 175.806 176.600 -0.187 0.000 0.879 421 E CA -0.741 55.572 56.400 -0.145 0.000 0.762 421 E CB 1.814 31.445 29.700 -0.116 0.000 1.199 421 E HN 0.846 nan 8.360 nan 0.000 0.422 422 E N 2.948 122.930 120.200 -0.363 0.000 2.384 422 E HA -0.050 4.300 4.350 -0.000 0.000 0.266 422 E C -0.391 175.992 176.600 -0.362 0.000 1.012 422 E CA -0.244 55.666 56.400 -0.818 0.000 0.901 422 E CB 0.516 29.576 29.700 -1.067 0.000 0.967 422 E HN 0.380 nan 8.360 nan 0.000 0.435 423 N N 4.328 122.883 118.700 -0.242 0.000 2.508 423 N HA 0.018 4.758 4.740 -0.000 0.000 0.253 423 N C -1.323 174.148 175.510 -0.066 0.000 1.145 423 N CA -0.035 52.984 53.050 -0.051 0.000 0.973 423 N CB 0.170 38.733 38.487 0.126 0.000 1.305 423 N HN 0.297 nan 8.380 nan 0.000 0.506 424 K N 1.861 122.216 120.400 -0.076 0.000 2.315 424 K HA 0.097 4.417 4.320 -0.000 0.000 0.291 424 K C 0.303 176.898 176.600 -0.008 0.000 1.074 424 K CA -0.292 55.964 56.287 -0.053 0.000 0.936 424 K CB 0.247 32.712 32.500 -0.059 0.000 1.049 424 K HN 0.546 nan 8.250 nan 0.000 0.471 425 T N 0.371 114.927 114.554 0.003 0.000 2.868 425 T HA 0.213 4.563 4.350 -0.000 0.000 0.292 425 T C 0.357 175.054 174.700 -0.004 0.000 1.028 425 T CA -0.735 61.371 62.100 0.010 0.000 1.059 425 T CB 0.919 69.797 68.868 0.018 0.000 0.991 425 T HN 0.725 nan 8.240 nan 0.000 0.531 426 K N -1.015 119.380 120.400 -0.009 0.000 3.533 426 K HA -0.135 4.185 4.320 -0.000 0.000 0.289 426 K C 0.106 176.694 176.600 -0.021 0.000 1.317 426 K CA 1.040 57.319 56.287 -0.014 0.000 0.967 426 K CB -1.936 30.558 32.500 -0.009 0.000 1.323 426 K HN 0.867 nan 8.250 nan 0.000 0.477 427 I N -1.684 118.871 120.570 -0.025 0.000 2.797 427 I HA 0.517 4.687 4.170 -0.000 0.000 0.307 427 I C 0.282 176.368 176.117 -0.050 0.000 1.033 427 I CA -1.457 59.823 61.300 -0.034 0.000 1.071 427 I CB 1.308 39.290 38.000 -0.031 0.000 1.255 427 I HN -0.151 nan 8.210 nan 0.000 0.445 428 L N 3.498 124.683 121.223 -0.063 0.000 2.464 428 L HA 0.200 4.540 4.340 -0.000 0.000 0.264 428 L C 1.453 178.242 176.870 -0.135 0.000 1.199 428 L CA -0.402 54.382 54.840 -0.093 0.000 0.818 428 L CB 0.632 42.637 42.059 -0.090 0.000 1.102 428 L HN 0.742 nan 8.230 nan 0.000 0.473 429 L N 0.971 122.070 121.223 -0.205 0.000 2.013 429 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 429 L C 2.715 179.437 176.870 -0.248 0.000 1.073 429 L CA 2.116 56.761 54.840 -0.326 0.000 0.753 429 L CB -0.121 41.674 42.059 -0.440 0.000 0.890 429 L HN 1.036 nan 8.230 nan 0.000 0.432 430 S N -0.875 114.709 115.700 -0.194 0.000 2.380 430 S HA -0.334 4.135 4.470 -0.000 0.000 0.229 430 S C 1.714 176.267 174.600 -0.078 0.000 1.043 430 S CA 1.847 59.972 58.200 -0.124 0.000 1.038 430 S CB -0.508 62.635 63.200 -0.095 0.000 0.872 430 S HN 0.632 nan 8.310 nan 0.000 0.456 431 E N 1.941 122.096 120.200 -0.075 0.000 2.051 431 E HA 0.021 4.371 4.350 -0.000 0.000 0.189 431 E C 2.207 178.783 176.600 -0.040 0.000 0.979 431 E CA 0.755 57.127 56.400 -0.047 0.000 0.803 431 E CB -0.577 29.099 29.700 -0.040 0.000 0.761 431 E HN 0.566 nan 8.360 nan 0.000 0.451 432 A N 1.419 124.203 122.820 -0.059 0.000 1.978 432 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 432 A C 2.204 179.790 177.584 0.003 0.000 1.170 432 A CA 1.441 53.462 52.037 -0.026 0.000 0.636 432 A CB -0.585 18.397 19.000 -0.030 0.000 0.810 432 A HN 0.204 nan 8.150 nan 0.000 0.448 433 R N -0.424 120.058 120.500 -0.030 0.000 2.105 433 R HA -0.059 4.281 4.340 -0.000 0.000 0.239 433 R C 0.414 176.746 176.300 0.053 0.000 1.135 433 R CA 0.875 56.992 56.100 0.028 0.000 0.967 433 R CB -0.162 30.153 30.300 0.025 0.000 0.861 433 R HN 0.411 nan 8.270 nan 0.000 0.442 434 R N 2.665 123.183 120.500 0.030 0.000 3.710 434 R HA -0.005 4.335 4.340 -0.000 0.000 0.201 434 R C -0.504 175.814 176.300 0.031 0.000 1.641 434 R CA 0.063 56.184 56.100 0.034 0.000 1.390 434 R CB -0.148 30.163 30.300 0.019 0.000 1.341 434 R HN 0.219 nan 8.270 nan 0.000 0.728 435 D N 0.739 121.166 120.400 0.045 0.000 3.057 435 D HA 0.066 4.706 4.640 -0.000 0.000 0.246 435 D C 1.042 177.357 176.300 0.025 0.000 1.238 435 D CA -0.326 53.695 54.000 0.035 0.000 0.949 435 D CB 0.632 41.460 40.800 0.046 0.000 1.086 435 D HN 0.204 nan 8.370 nan 0.000 0.487 436 A N 1.172 124.000 122.820 0.013 0.000 1.927 436 A HA -0.320 4.000 4.320 -0.000 0.000 0.220 436 A C 2.079 179.650 177.584 -0.022 0.000 1.185 436 A CA 1.869 53.903 52.037 -0.005 0.000 0.639 436 A CB -0.630 18.366 19.000 -0.006 0.000 0.820 436 A HN 0.497 nan 8.150 nan 0.000 0.451 437 E N -0.551 119.643 120.200 -0.010 0.000 2.110 437 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 437 E C 2.221 178.834 176.600 0.022 0.000 0.988 437 E CA 1.356 57.755 56.400 -0.001 0.000 0.804 437 E CB -0.130 29.573 29.700 0.005 0.000 0.745 437 E HN 0.629 nan 8.360 nan 0.000 0.458 438 R N -0.390 120.116 120.500 0.010 0.000 2.075 438 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 438 R C 2.129 178.442 176.300 0.022 0.000 1.126 438 R CA 1.871 57.986 56.100 0.026 0.000 0.963 438 R CB -0.300 30.031 30.300 0.053 0.000 0.858 438 R HN 0.155 nan 8.270 nan 0.000 0.435 439 T N 0.626 115.133 114.554 -0.078 0.000 2.622 439 T HA -0.215 4.134 4.350 -0.000 0.000 0.266 439 T C 1.272 175.703 174.700 -0.447 0.000 1.047 439 T CA 1.921 63.799 62.100 -0.370 0.000 1.159 439 T CB -0.539 68.150 68.868 -0.298 0.000 0.863 439 T HN 0.447 nan 8.240 nan 0.000 0.422 440 D N -0.390 119.875 120.400 -0.226 0.000 2.106 440 D HA -0.189 4.451 4.640 -0.000 0.000 0.191 440 D C 1.877 178.129 176.300 -0.080 0.000 0.997 440 D CA 1.262 55.170 54.000 -0.153 0.000 0.834 440 D CB -0.314 40.442 40.800 -0.073 0.000 0.956 440 D HN 0.450 nan 8.370 nan 0.000 0.448 441 Y N 0.428 120.658 120.300 -0.116 0.000 2.069 441 Y HA -0.322 4.228 4.550 -0.000 0.000 0.278 441 Y C 2.490 178.369 175.900 -0.034 0.000 1.175 441 Y CA 2.358 60.431 58.100 -0.045 0.000 1.134 441 Y CB -0.486 37.900 38.460 -0.125 0.000 0.965 441 Y HN 0.237 nan 8.280 nan 0.000 0.498 442 H N 0.014 119.143 119.070 0.098 0.000 2.387 442 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 442 H C 2.173 177.399 175.328 -0.170 0.000 1.090 442 H CA 1.907 57.953 56.048 -0.003 0.000 1.332 442 H CB -0.270 29.428 29.762 -0.106 0.000 1.386 442 H HN 0.582 nan 8.280 nan 0.000 0.516 443 Q N 0.694 120.328 119.800 -0.277 0.000 2.061 443 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 443 Q C 2.266 178.221 176.000 -0.076 0.000 0.984 443 Q CA 1.430 57.120 55.803 -0.188 0.000 0.846 443 Q CB -0.004 28.579 28.738 -0.258 0.000 0.902 443 Q HN 0.380 nan 8.270 nan 0.000 0.421 444 K N -0.482 119.861 120.400 -0.095 0.000 2.097 444 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 444 K C 1.880 178.373 176.600 -0.179 0.000 1.050 444 K CA 1.240 57.447 56.287 -0.133 0.000 0.938 444 K CB -0.060 32.333 32.500 -0.178 0.000 0.718 444 K HN 0.274 nan 8.250 nan 0.000 0.442 445 H N 0.404 119.394 119.070 -0.133 0.000 2.389 445 H HA -0.010 4.546 4.556 -0.000 0.000 0.299 445 H C 1.852 177.220 175.328 0.068 0.000 1.081 445 H CA 1.082 57.117 56.048 -0.023 0.000 1.345 445 H CB 0.005 29.784 29.762 0.028 0.000 1.393 445 H HN 0.018 nan 8.280 nan 0.000 0.520 446 L N -0.291 120.983 121.223 0.086 0.000 2.046 446 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 446 L C 2.627 179.645 176.870 0.247 0.000 1.077 446 L CA 0.922 55.804 54.840 0.070 0.000 0.747 446 L CB -0.430 41.581 42.059 -0.079 0.000 0.896 446 L HN 0.346 nan 8.230 nan 0.000 0.432 447 A N -1.093 121.797 122.820 0.116 0.000 1.933 447 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 447 A C 2.483 180.080 177.584 0.022 0.000 1.175 447 A CA 2.069 54.135 52.037 0.049 0.000 0.628 447 A CB -0.519 18.479 19.000 -0.003 0.000 0.814 447 A HN 0.363 nan 8.150 nan 0.000 0.444 448 S N -0.656 115.062 115.700 0.030 0.000 2.406 448 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 448 S C 1.877 176.578 174.600 0.168 0.000 1.020 448 S CA 1.221 59.458 58.200 0.061 0.000 0.965 448 S CB -0.290 62.908 63.200 -0.002 0.000 0.798 448 S HN 0.369 nan 8.310 nan 0.000 0.488 449 V N 2.425 122.468 119.914 0.215 0.000 2.307 449 V HA -0.161 3.958 4.120 -0.000 0.000 0.245 449 V C 2.554 178.771 176.094 0.206 0.000 1.045 449 V CA 1.875 64.355 62.300 0.301 0.000 1.024 449 V CB -0.684 31.432 31.823 0.489 0.000 0.651 449 V HN 0.444 nan 8.190 nan 0.000 0.449 450 R N 0.394 120.926 120.500 0.052 0.000 2.083 450 R HA -0.222 4.118 4.340 -0.000 0.000 0.237 450 R C 1.963 178.200 176.300 -0.106 0.000 1.137 450 R CA 2.329 58.252 56.100 -0.296 0.000 0.951 450 R CB -0.634 29.268 30.300 -0.662 0.000 0.851 450 R HN 0.474 nan 8.270 nan 0.000 0.434 451 D N 0.685 121.076 120.400 -0.015 0.000 2.116 451 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 451 D C 1.803 178.244 176.300 0.235 0.000 0.998 451 D CA 1.876 55.904 54.000 0.047 0.000 0.836 451 D CB -0.359 40.405 40.800 -0.060 0.000 0.951 451 D HN 0.451 nan 8.370 nan 0.000 0.449 452 A N 0.275 123.278 122.820 0.305 0.000 1.933 452 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 452 A C 2.383 180.027 177.584 0.101 0.000 1.175 452 A CA 0.920 53.065 52.037 0.179 0.000 0.628 452 A CB -0.659 18.378 19.000 0.062 0.000 0.814 452 A HN 0.205 nan 8.150 nan 0.000 0.444 453 I N 0.114 120.736 120.570 0.088 0.000 2.179 453 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 453 I C 1.747 177.884 176.117 0.035 0.000 1.088 453 I CA 1.470 62.808 61.300 0.064 0.000 1.357 453 I CB -0.470 37.559 38.000 0.049 0.000 1.051 453 I HN 0.211 nan 8.210 nan 0.000 0.409 454 D N 0.753 121.158 120.400 0.008 0.000 2.190 454 D HA -0.184 4.456 4.640 -0.000 0.000 0.200 454 D C 1.227 177.549 176.300 0.037 0.000 0.992 454 D CA 1.273 55.275 54.000 0.004 0.000 0.854 454 D CB -0.391 40.397 40.800 -0.021 0.000 0.936 454 D HN 0.343 nan 8.370 nan 0.000 0.462 455 D N -1.408 119.036 120.400 0.074 0.000 2.342 455 D HA 0.273 4.913 4.640 -0.000 0.000 0.221 455 D C 1.435 177.766 176.300 0.052 0.000 1.101 455 D CA 0.399 54.449 54.000 0.083 0.000 0.837 455 D CB 0.653 41.550 40.800 0.162 0.000 0.938 455 D HN 0.268 nan 8.370 nan 0.000 0.508 456 G N 0.199 109.026 108.800 0.045 0.000 2.184 456 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.206 456 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.206 456 G C 0.274 175.199 174.900 0.042 0.000 0.995 456 G CA 0.067 45.192 45.100 0.041 0.000 0.651 456 G HN 0.374 nan 8.290 nan 0.000 0.511 457 V N 1.208 121.144 119.914 0.037 0.000 2.432 457 V HA 0.657 4.777 4.120 -0.000 0.000 0.271 457 V C 0.656 176.790 176.094 0.066 0.000 1.046 457 V CA -0.274 62.051 62.300 0.042 0.000 0.945 457 V CB 1.138 32.971 31.823 0.015 0.000 0.992 457 V HN 0.286 nan 8.190 nan 0.000 0.471 458 N N 5.828 124.566 118.700 0.062 0.000 2.892 458 N HA 0.092 4.832 4.740 -0.000 0.000 0.300 458 N C -0.497 175.026 175.510 0.021 0.000 1.211 458 N CA 0.063 53.146 53.050 0.054 0.000 1.158 458 N CB -0.396 38.120 38.487 0.047 0.000 1.455 458 N HN 0.594 nan 8.380 nan 0.000 0.524 459 V N 3.056 123.022 119.914 0.085 0.000 2.461 459 V HA 0.172 4.292 4.120 -0.000 0.000 0.275 459 V C 1.164 177.296 176.094 0.063 0.000 1.047 459 V CA -0.222 62.127 62.300 0.082 0.000 0.955 459 V CB 1.356 33.349 31.823 0.282 0.000 0.988 459 V HN 0.372 nan 8.190 nan 0.000 0.471 460 K N 3.082 123.221 120.400 -0.436 0.000 2.387 460 K HA 0.419 4.739 4.320 -0.000 0.000 0.203 460 K C 0.507 176.533 176.600 -0.956 0.000 1.030 460 K CA 0.306 56.250 56.287 -0.572 0.000 1.099 460 K CB 1.490 33.584 32.500 -0.677 0.000 0.863 460 K HN 0.905 nan 8.250 nan 0.000 0.529 461 G N 0.635 108.648 108.800 -1.311 0.000 2.377 461 G HA2 0.271 4.231 3.960 -0.000 0.000 0.297 461 G HA3 0.271 4.231 3.960 -0.000 0.000 0.297 461 G C -2.454 172.167 174.900 -0.465 0.000 1.547 461 G CA -0.763 43.549 45.100 -1.313 0.000 0.833 461 G HN 0.046 nan 8.290 nan 0.000 0.583 462 Y N 0.375 120.381 120.300 -0.490 0.000 2.386 462 Y HA 0.737 5.287 4.550 -0.000 0.000 0.334 462 Y C -1.671 174.175 175.900 -0.090 0.000 1.002 462 Y CA -1.313 56.822 58.100 0.058 0.000 1.068 462 Y CB 1.666 40.367 38.460 0.401 0.000 1.203 462 Y HN 0.445 nan 8.280 nan 0.000 0.443 463 F N 5.736 125.611 119.950 -0.124 0.000 2.460 463 F HA 0.457 4.984 4.527 -0.000 0.000 0.341 463 F C -0.366 175.380 175.800 -0.091 0.000 1.130 463 F CA -1.120 56.869 58.000 -0.019 0.000 0.962 463 F CB 1.401 40.384 39.000 -0.028 0.000 1.171 463 F HN 0.175 nan 8.300 nan 0.000 0.436 464 V N 3.935 123.941 119.914 0.153 0.000 2.599 464 V HA -0.120 3.999 4.120 -0.000 0.000 0.300 464 V C -0.262 176.029 176.094 0.329 0.000 1.034 464 V CA -0.068 62.304 62.300 0.120 0.000 1.115 464 V CB 0.381 32.127 31.823 -0.128 0.000 0.934 464 V HN 0.731 nan 8.190 nan 0.000 0.485 465 W N 5.007 126.417 121.300 0.185 0.000 2.656 465 W HA 0.539 5.199 4.660 -0.000 0.000 0.327 465 W C 0.021 176.718 176.519 0.297 0.000 1.041 465 W CA -0.719 56.753 57.345 0.212 0.000 1.229 465 W CB 2.255 31.840 29.460 0.208 0.000 1.397 465 W HN 0.701 nan 8.180 nan 0.000 0.479 466 S N 3.672 119.329 115.700 -0.072 0.000 2.713 466 S HA 0.333 4.803 4.470 -0.000 0.000 0.283 466 S C 0.402 174.945 174.600 -0.095 0.000 1.161 466 S CA -0.643 57.201 58.200 -0.594 0.000 0.999 466 S CB 1.742 64.490 63.200 -0.753 0.000 1.039 466 S HN 0.473 nan 8.310 nan 0.000 0.548 467 F N 0.807 120.593 119.950 -0.274 0.000 2.113 467 F HA 0.263 4.790 4.527 -0.000 0.000 0.297 467 F C 0.056 175.692 175.800 -0.274 0.000 1.103 467 F CA 0.210 58.068 58.000 -0.237 0.000 1.248 467 F CB -0.317 38.530 39.000 -0.256 0.000 0.999 467 F HN 0.470 nan 8.300 nan 0.000 0.475 468 F N 1.043 120.975 119.950 -0.029 0.000 2.425 468 F HA 0.266 4.793 4.527 -0.000 0.000 0.331 468 F C 0.244 176.011 175.800 -0.055 0.000 1.085 468 F CA -1.583 56.352 58.000 -0.110 0.000 1.028 468 F CB 0.152 39.144 39.000 -0.012 0.000 1.177 468 F HN -0.280 nan 8.300 nan 0.000 0.487 469 D N 2.543 123.037 120.400 0.156 0.000 2.487 469 D HA 0.057 4.697 4.640 -0.000 0.000 0.243 469 D C -0.084 176.388 176.300 0.287 0.000 1.154 469 D CA 0.529 54.612 54.000 0.139 0.000 0.876 469 D CB 0.076 40.788 40.800 -0.147 0.000 1.161 469 D HN 0.723 nan 8.370 nan 0.000 0.478 470 N N 0.360 119.256 118.700 0.327 0.000 3.157 470 N HA 0.333 5.073 4.740 -0.000 0.000 0.291 470 N C -0.649 174.883 175.510 0.037 0.000 1.515 470 N CA -0.871 52.332 53.050 0.255 0.000 0.807 470 N CB 0.798 39.319 38.487 0.057 0.000 1.672 470 N HN 0.164 nan 8.380 nan 0.000 0.592 471 F N 0.878 120.593 119.950 -0.392 0.000 2.553 471 F HA 0.137 4.664 4.527 -0.000 0.000 0.356 471 F C 0.414 175.742 175.800 -0.786 0.000 1.142 471 F CA 0.210 57.660 58.000 -0.917 0.000 1.322 471 F CB 0.532 39.013 39.000 -0.864 0.000 1.126 471 F HN 0.434 nan 8.300 nan 0.000 0.599 472 E N 6.049 125.354 120.200 -1.492 0.000 2.989 472 E HA 0.095 4.445 4.350 -0.000 0.000 0.207 472 E C -0.194 175.854 176.600 -0.920 0.000 0.989 472 E CA -0.142 55.699 56.400 -0.932 0.000 1.186 472 E CB -0.374 29.129 29.700 -0.328 0.000 1.141 472 E HN 0.878 nan 8.360 nan 0.000 0.454 473 W N 0.991 121.368 121.300 -1.538 0.000 2.466 473 W HA -0.452 4.208 4.660 -0.000 0.000 0.298 473 W C 1.631 177.889 176.519 -0.434 0.000 1.630 473 W CA 1.543 58.233 57.345 -1.092 0.000 1.649 473 W CB -1.722 27.154 29.460 -0.975 0.000 0.912 473 W HN 0.424 nan 8.180 nan 0.000 0.481 474 N N 0.355 119.182 118.700 0.211 0.000 2.550 474 N HA -0.018 4.722 4.740 -0.000 0.000 0.186 474 N C 1.085 176.686 175.510 0.152 0.000 1.110 474 N CA 1.275 54.523 53.050 0.330 0.000 0.912 474 N CB -0.224 38.562 38.487 0.497 0.000 0.968 474 N HN 0.197 nan 8.380 nan 0.000 0.448 475 L N -0.062 121.170 121.223 0.014 0.000 2.554 475 L HA 0.351 4.691 4.340 -0.000 0.000 0.225 475 L C 1.680 178.493 176.870 -0.095 0.000 1.104 475 L CA 0.872 55.712 54.840 -0.000 0.000 0.866 475 L CB -0.707 41.373 42.059 0.034 0.000 1.047 475 L HN 0.451 nan 8.230 nan 0.000 0.468 476 G N 0.229 108.850 108.800 -0.298 0.000 2.602 476 G HA2 -0.408 3.551 3.960 -0.000 0.000 0.310 476 G HA3 -0.408 3.551 3.960 -0.000 0.000 0.310 476 G C 0.371 174.916 174.900 -0.591 0.000 1.183 476 G CA 0.708 45.636 45.100 -0.286 0.000 0.979 476 G HN 0.249 nan 8.290 nan 0.000 0.545 477 Y N 0.942 121.160 120.300 -0.136 0.000 2.715 477 Y HA 0.466 5.016 4.550 -0.000 0.000 0.255 477 Y C 1.993 177.850 175.900 -0.072 0.000 1.139 477 Y CA 0.236 58.131 58.100 -0.342 0.000 1.151 477 Y CB 0.021 38.105 38.460 -0.626 0.000 1.201 477 Y HN 0.624 nan 8.280 nan 0.000 0.556 478 I N -1.996 118.641 120.570 0.111 0.000 3.428 478 I HA 0.157 4.327 4.170 -0.000 0.000 0.286 478 I C 0.628 176.842 176.117 0.161 0.000 1.287 478 I CA -0.068 61.328 61.300 0.160 0.000 1.396 478 I CB -0.417 37.697 38.000 0.189 0.000 1.062 478 I HN 0.179 nan 8.210 nan 0.000 0.471 479 C N -0.071 119.332 119.300 0.171 0.000 3.318 479 C HA 0.766 5.226 4.460 -0.000 0.000 0.329 479 C C -0.447 174.652 174.990 0.182 0.000 1.449 479 C CA -1.068 58.029 59.018 0.132 0.000 1.397 479 C CB 1.686 29.536 27.740 0.184 0.000 1.810 479 C HN 0.382 nan 8.230 nan 0.000 0.449 480 R N -0.525 120.008 120.500 0.056 0.000 2.564 480 R HA 0.441 4.781 4.340 -0.000 0.000 0.284 480 R C -1.487 174.792 176.300 -0.035 0.000 1.031 480 R CA -0.381 55.779 56.100 0.099 0.000 0.904 480 R CB 1.596 31.909 30.300 0.022 0.000 1.199 480 R HN 0.877 nan 8.270 nan 0.000 0.443 481 Y N -0.275 120.079 120.300 0.089 0.000 2.453 481 Y HA 0.273 4.823 4.550 -0.000 0.000 0.247 481 Y C 1.350 177.294 175.900 0.073 0.000 1.124 481 Y CA -0.235 57.924 58.100 0.098 0.000 1.243 481 Y CB 1.387 39.940 38.460 0.154 0.000 1.213 481 Y HN 0.731 nan 8.280 nan 0.000 0.523 482 G N 0.634 109.531 108.800 0.163 0.000 2.562 482 G HA2 0.356 4.316 3.960 -0.000 0.000 0.275 482 G HA3 0.356 4.316 3.960 -0.000 0.000 0.275 482 G C 0.882 175.815 174.900 0.055 0.000 1.196 482 G CA -0.317 44.828 45.100 0.076 0.000 0.908 482 G HN 0.358 nan 8.290 nan 0.000 0.524 483 I N -2.159 118.402 120.570 -0.014 0.000 3.941 483 I HA 0.403 4.573 4.170 -0.000 0.000 0.321 483 I C -0.245 175.821 176.117 -0.085 0.000 1.284 483 I CA -0.103 61.203 61.300 0.009 0.000 1.226 483 I CB 0.165 38.217 38.000 0.085 0.000 1.045 483 I HN -0.012 nan 8.210 nan 0.000 0.420 484 I N 3.011 123.439 120.570 -0.236 0.000 2.339 484 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 484 I C 0.045 176.185 176.117 0.039 0.000 0.994 484 I CA -0.302 60.904 61.300 -0.157 0.000 1.191 484 I CB 0.475 38.247 38.000 -0.380 0.000 1.343 484 I HN 0.169 nan 8.210 nan 0.000 0.458 485 H N 6.578 125.661 119.070 0.021 0.000 2.848 485 H HA 0.337 4.893 4.556 -0.000 0.000 0.341 485 H C -1.322 174.011 175.328 0.008 0.000 1.060 485 H CA 0.185 56.240 56.048 0.011 0.000 1.444 485 H CB 1.232 31.016 29.762 0.037 0.000 1.446 485 H HN 0.294 nan 8.280 nan 0.000 0.583 486 V N 5.905 125.571 119.914 -0.413 0.000 2.531 486 V HA 0.027 4.147 4.120 -0.000 0.000 0.301 486 V C 0.219 176.012 176.094 -0.503 0.000 1.034 486 V CA -1.090 61.055 62.300 -0.258 0.000 0.865 486 V CB 1.803 33.527 31.823 -0.165 0.000 0.995 486 V HN 0.773 nan 8.190 nan 0.000 0.424 487 D N 2.796 123.110 120.400 -0.143 0.000 2.358 487 D HA 0.088 4.728 4.640 -0.000 0.000 0.258 487 D C 0.572 176.794 176.300 -0.130 0.000 1.223 487 D CA 0.231 54.153 54.000 -0.131 0.000 0.886 487 D CB 0.755 41.535 40.800 -0.034 0.000 1.120 487 D HN 0.631 nan 8.370 nan 0.000 0.482 488 Y N 2.636 122.879 120.300 -0.094 0.000 2.574 488 Y HA -0.123 4.427 4.550 -0.000 0.000 0.294 488 Y C 2.170 177.886 175.900 -0.307 0.000 1.142 488 Y CA 0.337 58.346 58.100 -0.151 0.000 1.314 488 Y CB 0.529 38.870 38.460 -0.198 0.000 0.991 488 Y HN 0.317 nan 8.280 nan 0.000 0.555 489 K N -0.816 119.437 120.400 -0.245 0.000 2.225 489 K HA 0.010 4.330 4.320 -0.000 0.000 0.204 489 K C 2.191 178.226 176.600 -0.942 0.000 1.047 489 K CA 1.169 57.166 56.287 -0.484 0.000 0.970 489 K CB -0.477 31.852 32.500 -0.286 0.000 0.939 489 K HN 0.155 nan 8.250 nan 0.000 0.472 490 S N 0.710 116.056 115.700 -0.590 0.000 2.461 490 S HA -0.067 4.403 4.470 -0.000 0.000 0.228 490 S C 0.918 175.247 174.600 -0.451 0.000 1.005 490 S CA 0.363 58.265 58.200 -0.497 0.000 0.942 490 S CB -0.701 62.372 63.200 -0.212 0.000 0.776 490 S HN 0.417 nan 8.310 nan 0.000 0.514 491 F N 0.077 120.004 119.950 -0.038 0.000 2.840 491 F HA -0.169 4.358 4.527 -0.000 0.000 0.310 491 F C 0.172 175.945 175.800 -0.045 0.000 0.688 491 F CA 0.351 58.320 58.000 -0.050 0.000 1.286 491 F CB -2.469 36.500 39.000 -0.051 0.000 1.612 491 F HN 0.250 nan 8.300 nan 0.000 0.335 492 E N 1.352 121.605 120.200 0.088 0.000 2.384 492 E HA 0.349 4.699 4.350 -0.000 0.000 0.266 492 E C 0.310 176.981 176.600 0.118 0.000 1.012 492 E CA -0.135 56.318 56.400 0.088 0.000 0.901 492 E CB 0.589 30.324 29.700 0.059 0.000 0.967 492 E HN 0.158 nan 8.360 nan 0.000 0.435 493 R N 1.992 122.568 120.500 0.127 0.000 2.407 493 R HA 0.426 4.766 4.340 -0.000 0.000 0.303 493 R C -1.440 174.998 176.300 0.230 0.000 0.981 493 R CA -0.467 55.725 56.100 0.153 0.000 0.905 493 R CB 0.817 31.184 30.300 0.112 0.000 1.099 493 R HN 0.492 nan 8.270 nan 0.000 0.459 494 Y N 3.860 124.219 120.300 0.098 0.000 2.441 494 Y HA 0.362 4.912 4.550 -0.000 0.000 0.334 494 Y C -2.471 173.464 175.900 0.059 0.000 1.061 494 Y CA -2.321 55.812 58.100 0.056 0.000 1.032 494 Y CB 2.248 40.708 38.460 -0.000 0.000 1.266 494 Y HN 0.512 nan 8.280 nan 0.000 0.441 495 P HA 0.159 nan 4.420 nan 0.000 0.276 495 P C -1.213 176.120 177.300 0.055 0.000 1.230 495 P CA -0.095 62.949 63.100 -0.094 0.000 0.776 495 P CB 1.380 32.977 31.700 -0.172 0.000 0.888 496 K N 1.880 122.334 120.400 0.090 0.000 2.090 496 K HA 0.151 4.471 4.320 -0.000 0.000 0.249 496 K C 1.544 178.217 176.600 0.121 0.000 0.995 496 K CA -0.674 55.689 56.287 0.126 0.000 0.914 496 K CB 0.634 33.207 32.500 0.122 0.000 1.057 496 K HN 0.340 nan 8.250 nan 0.000 0.462 497 E N 0.811 121.085 120.200 0.123 0.000 2.130 497 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 497 E C 1.942 178.659 176.600 0.195 0.000 0.998 497 E CA 1.964 58.446 56.400 0.137 0.000 0.806 497 E CB -0.316 29.451 29.700 0.111 0.000 0.738 497 E HN 0.705 nan 8.360 nan 0.000 0.459 498 S N 0.789 116.607 115.700 0.197 0.000 2.382 498 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 498 S C 2.241 177.066 174.600 0.375 0.000 1.027 498 S CA 1.224 59.602 58.200 0.296 0.000 0.991 498 S CB -0.270 63.068 63.200 0.229 0.000 0.823 498 S HN 0.275 nan 8.310 nan 0.000 0.469 499 A N 1.750 124.715 122.820 0.242 0.000 1.972 499 A HA 0.084 4.404 4.320 -0.000 0.000 0.219 499 A C 2.199 179.911 177.584 0.213 0.000 1.169 499 A CA 1.456 53.629 52.037 0.226 0.000 0.635 499 A CB -0.762 18.303 19.000 0.108 0.000 0.810 499 A HN 0.619 nan 8.150 nan 0.000 0.446 500 I N -2.610 118.073 120.570 0.189 0.000 2.406 500 I HA -0.195 3.975 4.170 -0.000 0.000 0.249 500 I C 2.339 178.565 176.117 0.182 0.000 1.122 500 I CA 1.165 62.552 61.300 0.146 0.000 1.431 500 I CB -0.320 37.749 38.000 0.116 0.000 1.087 500 I HN 0.730 nan 8.210 nan 0.000 0.424 501 W N 1.291 122.661 121.300 0.116 0.000 2.333 501 W HA -0.338 4.322 4.660 -0.000 0.000 0.316 501 W C 2.512 179.159 176.519 0.214 0.000 1.215 501 W CA 1.555 58.983 57.345 0.138 0.000 1.278 501 W CB -0.706 28.823 29.460 0.116 0.000 1.154 501 W HN 0.123 nan 8.180 nan 0.000 0.486 502 Y N 1.921 122.034 120.300 -0.312 0.000 2.165 502 Y HA -0.266 4.284 4.550 -0.000 0.000 0.286 502 Y C 2.682 178.325 175.900 -0.428 0.000 1.155 502 Y CA 2.367 60.041 58.100 -0.711 0.000 1.164 502 Y CB -1.063 37.284 38.460 -0.188 0.000 0.978 502 Y HN 0.107 nan 8.280 nan 0.000 0.513 503 K N 0.055 120.373 120.400 -0.137 0.000 2.032 503 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 503 K C 1.798 178.270 176.600 -0.214 0.000 1.048 503 K CA 2.015 58.204 56.287 -0.163 0.000 0.927 503 K CB -0.302 32.167 32.500 -0.051 0.000 0.712 503 K HN 0.368 nan 8.250 nan 0.000 0.441 504 N N -0.219 118.371 118.700 -0.185 0.000 2.120 504 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 504 N C 1.564 176.924 175.510 -0.250 0.000 1.024 504 N CA 1.374 54.327 53.050 -0.162 0.000 0.852 504 N CB -0.223 38.225 38.487 -0.064 0.000 1.003 504 N HN 0.166 nan 8.380 nan 0.000 0.424 505 F N 1.456 121.048 119.950 -0.596 0.000 2.069 505 F HA -0.119 4.407 4.527 -0.000 0.000 0.298 505 F C 1.841 177.312 175.800 -0.548 0.000 1.113 505 F CA 1.366 58.992 58.000 -0.624 0.000 1.214 505 F CB -0.240 38.135 39.000 -1.042 0.000 0.978 505 F HN -0.016 nan 8.300 nan 0.000 0.474 506 I N 0.325 120.569 120.570 -0.542 0.000 2.335 506 I HA -0.304 3.866 4.170 -0.000 0.000 0.251 506 I C 2.483 178.368 176.117 -0.387 0.000 1.129 506 I CA 1.154 62.126 61.300 -0.545 0.000 1.402 506 I CB -0.758 36.945 38.000 -0.494 0.000 1.069 506 I HN 0.280 nan 8.210 nan 0.000 0.424 507 A N 0.581 123.212 122.820 -0.316 0.000 2.167 507 A HA 0.044 4.364 4.320 -0.000 0.000 0.214 507 A C 2.351 179.817 177.584 -0.196 0.000 1.151 507 A CA 1.140 53.051 52.037 -0.210 0.000 0.735 507 A CB -0.979 17.926 19.000 -0.158 0.000 0.802 507 A HN 0.449 nan 8.150 nan 0.000 0.467 508 G N -1.209 107.430 108.800 -0.269 0.000 2.470 508 G HA2 0.302 4.262 3.960 -0.000 0.000 0.220 508 G HA3 0.302 4.262 3.960 -0.000 0.000 0.220 508 G C 0.677 175.477 174.900 -0.167 0.000 1.121 508 G CA 1.746 46.718 45.100 -0.214 0.000 0.766 508 G HN 1.068 nan 8.290 nan 0.000 0.553 509 K N 0.000 120.299 120.400 -0.168 0.000 2.780 509 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 509 K CA 0.000 nan 56.287 nan 0.000 0.838 509 K CB 0.000 nan 32.500 nan 0.000 1.064 509 K HN 0.000 nan 8.250 nan 0.000 0.543