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 1ecj_1_D DATA FIRST_RESID 1 DATA SEQUENCE CGIVGIAGVM PVNQSIYDAL TVLQHRGQDA AGIITIDANN CFRLRKANGL DATA SEQUENCE VSDVFEARHM QRLQGNMGIG HVRYPTAGSS SASEAQPFYV NSPYGITLAH DATA SEQUENCE NGNLTNAHEL RKKLFEEKRR HINTTSDSEI LLNIFASELD NFRHYPLEAD DATA SEQUENCE NIFAAIAATN RLIRGAYACV AMIIGHGMVA FRDPNGIRPL VLGKRDIDEN DATA SEQUENCE RTEYMVASES VALDTLGFDF LRDVAPGEAI YITEEGQLFT RQCADNPVSN DATA SEQUENCE PCLFEYVYFA RPDSFIDKIS VYSARVNMGT KLGEKIAREW EDLDIDVVIP DATA SEQUENCE IPETSCDIAL EIARILGKPY RQGFVKNRYV GRTFIMPGQQ LRRKSVRRKL DATA SEQUENCE NANRAEFRDK NVLLVDDSIV RGTTSEQIIE MAREAGAKKV YLASAAPEIR DATA SEQUENCE FPNVYGIDMP SATELIAHGR EVDEIRQIIG ADGLIFQDLN DLIDAVRAEN DATA SEQUENCE PDIQQFECSV FNGVYVTKDV DQGYLDFLDT LRNDDAKAVQ RQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.905 174.990 -0.142 0.000 1.270 1 C CA 0.000 58.993 59.018 -0.041 0.000 1.963 1 C CB 0.000 27.701 27.740 -0.065 0.000 2.134 2 G N 0.571 109.174 108.800 -0.328 0.000 2.662 2 G HA2 0.829 4.774 3.960 -0.024 0.000 0.302 2 G HA3 0.829 4.774 3.960 -0.024 0.000 0.302 2 G C -1.265 173.467 174.900 -0.279 0.000 1.389 2 G CA -0.519 44.429 45.100 -0.254 0.000 0.998 2 G HN 1.137 nan 8.290 nan 0.000 0.502 3 I N -0.704 119.784 120.570 -0.137 0.000 2.740 3 I HA 0.892 5.048 4.170 -0.024 0.000 0.303 3 I C -1.099 174.989 176.117 -0.048 0.000 1.044 3 I CA -1.446 59.819 61.300 -0.059 0.000 1.064 3 I CB 2.373 40.384 38.000 0.018 0.000 1.249 3 I HN 0.426 nan 8.210 nan 0.000 0.433 4 V N 2.945 122.838 119.914 -0.034 0.000 2.925 4 V HA 0.964 5.069 4.120 -0.024 0.000 0.311 4 V C -0.485 175.588 176.094 -0.035 0.000 1.104 4 V CA -0.036 62.233 62.300 -0.051 0.000 0.954 4 V CB 2.149 33.928 31.823 -0.074 0.000 1.022 4 V HN 1.142 nan 8.190 nan 0.000 0.427 5 G N 5.502 114.274 108.800 -0.046 0.000 2.741 5 G HA2 0.693 4.638 3.960 -0.024 0.000 0.293 5 G HA3 0.693 4.638 3.960 -0.024 0.000 0.293 5 G C -1.704 173.173 174.900 -0.039 0.000 1.457 5 G CA -0.404 44.685 45.100 -0.019 0.000 1.098 5 G HN 0.728 nan 8.290 nan 0.000 0.536 6 I N 1.569 122.128 120.570 -0.020 0.000 2.499 6 I HA 0.569 4.724 4.170 -0.024 0.000 0.288 6 I C 0.110 176.263 176.117 0.059 0.000 1.048 6 I CA -1.014 60.277 61.300 -0.016 0.000 1.062 6 I CB 2.414 40.383 38.000 -0.053 0.000 1.238 6 I HN 0.589 nan 8.210 nan 0.000 0.426 7 A N 5.073 127.957 122.820 0.108 0.000 2.316 7 A HA 0.829 5.134 4.320 -0.024 0.000 0.324 7 A C 0.027 177.692 177.584 0.135 0.000 1.375 7 A CA -0.339 51.771 52.037 0.121 0.000 0.882 7 A CB 0.591 19.672 19.000 0.135 0.000 1.152 7 A HN 0.839 nan 8.150 nan 0.000 0.512 8 G N -0.369 108.494 108.800 0.105 0.000 3.108 8 G HA2 0.533 4.478 3.960 -0.024 0.000 0.268 8 G HA3 0.533 4.478 3.960 -0.024 0.000 0.268 8 G C 0.408 175.341 174.900 0.055 0.000 1.361 8 G CA 0.171 45.327 45.100 0.092 0.000 1.047 8 G HN 1.321 nan 8.290 nan 0.000 0.540 9 V N -2.743 117.191 119.914 0.033 0.000 3.483 9 V HA 0.493 4.598 4.120 -0.024 0.000 0.301 9 V C 0.489 176.593 176.094 0.017 0.000 1.389 9 V CA 0.271 62.581 62.300 0.016 0.000 1.101 9 V CB -1.345 30.475 31.823 -0.005 0.000 0.971 9 V HN 0.689 nan 8.190 nan 0.000 0.434 10 M N -2.681 116.936 119.600 0.028 0.000 2.644 10 M HA 0.699 5.165 4.480 -0.024 0.000 0.273 10 M C -3.210 173.112 176.300 0.035 0.000 1.253 10 M CA -1.794 53.522 55.300 0.026 0.000 0.852 10 M CB 1.372 33.983 32.600 0.017 0.000 1.708 10 M HN -0.283 nan 8.290 nan 0.000 0.471 11 P HA -0.082 nan 4.420 nan 0.000 0.255 11 P C 0.849 178.170 177.300 0.035 0.000 1.151 11 P CA 0.277 63.395 63.100 0.029 0.000 0.767 11 P CB 0.188 31.901 31.700 0.021 0.000 0.736 12 V N 1.006 120.942 119.914 0.037 0.000 3.647 12 V HA -0.028 4.078 4.120 -0.024 0.000 0.279 12 V C 1.635 177.739 176.094 0.016 0.000 1.314 12 V CA 0.738 63.059 62.300 0.037 0.000 1.125 12 V CB -0.888 30.959 31.823 0.040 0.000 0.907 12 V HN 0.359 nan 8.190 nan 0.000 0.434 13 N N 2.148 120.853 118.700 0.009 0.000 2.043 13 N HA -0.297 4.429 4.740 -0.024 0.000 0.193 13 N C 1.764 177.264 175.510 -0.017 0.000 1.037 13 N CA 2.274 55.316 53.050 -0.013 0.000 0.851 13 N CB -0.837 37.645 38.487 -0.008 0.000 1.027 13 N HN 0.561 nan 8.380 nan 0.000 0.422 14 Q N 0.535 120.323 119.800 -0.019 0.000 2.124 14 Q HA 0.020 4.345 4.340 -0.024 0.000 0.202 14 Q C 1.848 177.877 176.000 0.047 0.000 0.977 14 Q CA 1.744 57.533 55.803 -0.024 0.000 0.850 14 Q CB -0.319 28.393 28.738 -0.042 0.000 0.901 14 Q HN 0.475 nan 8.270 nan 0.000 0.429 15 S N -0.163 115.561 115.700 0.041 0.000 2.356 15 S HA -0.094 4.361 4.470 -0.024 0.000 0.223 15 S C 1.836 176.446 174.600 0.016 0.000 1.032 15 S CA 1.334 59.562 58.200 0.048 0.000 1.005 15 S CB -0.310 62.926 63.200 0.059 0.000 0.867 15 S HN 0.419 nan 8.310 nan 0.000 0.449 16 I N 0.208 120.772 120.570 -0.010 0.000 2.286 16 I HA -0.195 3.961 4.170 -0.024 0.000 0.248 16 I C 2.291 178.370 176.117 -0.063 0.000 1.115 16 I CA 1.287 62.555 61.300 -0.054 0.000 1.392 16 I CB -0.338 37.619 38.000 -0.073 0.000 1.065 16 I HN 0.275 nan 8.210 nan 0.000 0.418 17 Y N 2.015 122.202 120.300 -0.188 0.000 2.133 17 Y HA -0.288 4.247 4.550 -0.024 0.000 0.287 17 Y C 2.239 178.080 175.900 -0.098 0.000 1.134 17 Y CA 1.775 59.748 58.100 -0.213 0.000 1.133 17 Y CB -0.305 38.037 38.460 -0.198 0.000 0.987 17 Y HN 0.173 nan 8.280 nan 0.000 0.502 18 D N 0.283 120.816 120.400 0.222 0.000 2.097 18 D HA -0.196 4.430 4.640 -0.024 0.000 0.195 18 D C 2.307 178.619 176.300 0.021 0.000 0.989 18 D CA 1.542 55.626 54.000 0.141 0.000 0.827 18 D CB -0.688 40.191 40.800 0.132 0.000 0.966 18 D HN 0.490 nan 8.370 nan 0.000 0.456 19 A N 1.017 123.834 122.820 -0.005 0.000 1.908 19 A HA -0.147 4.158 4.320 -0.024 0.000 0.218 19 A C 2.430 179.976 177.584 -0.062 0.000 1.181 19 A CA 1.016 53.030 52.037 -0.038 0.000 0.627 19 A CB -0.824 18.134 19.000 -0.069 0.000 0.818 19 A HN 0.209 nan 8.150 nan 0.000 0.445 20 L N -0.852 120.309 121.223 -0.102 0.000 2.141 20 L HA -0.132 4.194 4.340 -0.024 0.000 0.209 20 L C 2.692 179.488 176.870 -0.124 0.000 1.094 20 L CA 1.556 56.320 54.840 -0.126 0.000 0.763 20 L CB -0.868 41.097 42.059 -0.157 0.000 0.908 20 L HN 0.347 nan 8.230 nan 0.000 0.437 21 T N -0.108 114.360 114.554 -0.144 0.000 2.759 21 T HA -0.154 4.181 4.350 -0.024 0.000 0.269 21 T C 1.820 176.498 174.700 -0.036 0.000 1.042 21 T CA 1.721 63.755 62.100 -0.110 0.000 1.140 21 T CB -0.234 68.580 68.868 -0.090 0.000 0.864 21 T HN 0.379 nan 8.240 nan 0.000 0.455 22 V N -1.358 118.548 119.914 -0.014 0.000 3.306 22 V HA 0.195 4.300 4.120 -0.024 0.000 0.264 22 V C 1.720 177.871 176.094 0.095 0.000 1.149 22 V CA 0.781 63.093 62.300 0.021 0.000 1.143 22 V CB -0.572 31.258 31.823 0.012 0.000 0.767 22 V HN 0.212 nan 8.190 nan 0.000 0.476 23 L N 0.239 121.478 121.223 0.026 0.000 2.585 23 L HA 0.305 4.630 4.340 -0.024 0.000 0.226 23 L C 2.238 178.988 176.870 -0.199 0.000 1.113 23 L CA 1.041 55.849 54.840 -0.053 0.000 0.876 23 L CB -0.695 41.296 42.059 -0.113 0.000 1.072 23 L HN 0.423 nan 8.230 nan 0.000 0.468 24 Q N 0.455 120.211 119.800 -0.073 0.000 2.242 24 Q HA -0.260 4.066 4.340 -0.024 0.000 0.211 24 Q C 2.139 178.058 176.000 -0.134 0.000 0.992 24 Q CA 2.022 57.772 55.803 -0.089 0.000 0.889 24 Q CB -0.224 28.491 28.738 -0.037 0.000 0.913 24 Q HN 0.702 nan 8.270 nan 0.000 0.422 25 H N -1.369 117.607 119.070 -0.156 0.000 2.561 25 H HA 0.035 4.576 4.556 -0.025 0.000 0.278 25 H C 0.811 175.922 175.328 -0.362 0.000 1.014 25 H CA 1.098 57.020 56.048 -0.209 0.000 1.211 25 H CB -0.094 29.529 29.762 -0.232 0.000 1.365 25 H HN 0.315 nan 8.280 nan 0.000 0.594 26 R N 0.534 120.450 120.500 -0.973 0.000 2.317 26 R HA 0.267 4.593 4.340 -0.024 0.000 0.208 26 R C 0.069 176.244 176.300 -0.208 0.000 0.914 26 R CA 0.482 56.070 56.100 -0.855 0.000 1.060 26 R CB 0.883 30.773 30.300 -0.683 0.000 1.015 26 R HN 0.425 nan 8.270 nan 0.000 0.498 27 G N 0.712 109.479 108.800 -0.056 0.000 1.950 27 G HA2 0.004 3.949 3.960 -0.024 0.000 0.231 27 G HA3 0.004 3.949 3.960 -0.024 0.000 0.231 27 G C -0.664 174.259 174.900 0.038 0.000 1.685 27 G CA -0.749 44.458 45.100 0.178 0.000 0.922 27 G HN 0.005 nan 8.290 nan 0.000 0.717 28 Q N 0.990 120.812 119.800 0.037 0.000 2.247 28 Q HA 0.188 4.514 4.340 -0.024 0.000 0.211 28 Q C 1.582 177.567 176.000 -0.025 0.000 0.861 28 Q CA 0.431 56.229 55.803 -0.008 0.000 0.949 28 Q CB 0.809 29.541 28.738 -0.010 0.000 1.115 28 Q HN 0.686 nan 8.270 nan 0.000 0.507 29 D N 0.484 120.864 120.400 -0.034 0.000 2.117 29 D HA -0.033 4.592 4.640 -0.024 0.000 0.197 29 D C 0.150 176.433 176.300 -0.027 0.000 0.987 29 D CA 1.209 55.181 54.000 -0.047 0.000 0.829 29 D CB 0.326 41.087 40.800 -0.064 0.000 0.961 29 D HN 0.253 nan 8.370 nan 0.000 0.460 30 A N -1.331 121.488 122.820 -0.000 0.000 2.583 30 A HA 0.826 5.131 4.320 -0.024 0.000 0.289 30 A C -1.619 175.985 177.584 0.033 0.000 1.151 30 A CA -0.210 51.825 52.037 -0.003 0.000 0.695 30 A CB 1.591 20.589 19.000 -0.003 0.000 1.290 30 A HN 0.342 nan 8.150 nan 0.000 0.419 31 A N -0.734 122.101 122.820 0.024 0.000 2.547 31 A HA 0.862 5.167 4.320 -0.024 0.000 0.297 31 A C -0.337 177.346 177.584 0.166 0.000 1.056 31 A CA 0.089 52.202 52.037 0.127 0.000 0.688 31 A CB 1.438 20.553 19.000 0.191 0.000 1.282 31 A HN 2.409 nan 8.150 nan 0.000 0.400 32 G N 0.237 109.206 108.800 0.282 0.000 2.706 32 G HA2 0.651 4.596 3.960 -0.024 0.000 0.297 32 G HA3 0.651 4.596 3.960 -0.024 0.000 0.297 32 G C -1.483 173.575 174.900 0.263 0.000 1.403 32 G CA -0.432 44.831 45.100 0.271 0.000 0.954 32 G HN 0.738 nan 8.290 nan 0.000 0.500 33 I N 1.314 122.035 120.570 0.252 0.000 2.619 33 I HA 0.550 4.705 4.170 -0.024 0.000 0.292 33 I C -1.065 175.092 176.117 0.068 0.000 1.100 33 I CA -0.850 60.493 61.300 0.072 0.000 1.043 33 I CB 2.551 40.483 38.000 -0.112 0.000 1.239 33 I HN 0.455 nan 8.210 nan 0.000 0.420 34 I N 5.056 125.634 120.570 0.012 0.000 2.619 34 I HA 0.606 4.761 4.170 -0.024 0.000 0.292 34 I C -0.758 175.366 176.117 0.011 0.000 1.100 34 I CA 0.100 61.392 61.300 -0.013 0.000 1.043 34 I CB 2.252 40.178 38.000 -0.124 0.000 1.239 34 I HN 0.738 nan 8.210 nan 0.000 0.420 35 T N 4.468 119.059 114.554 0.062 0.000 2.887 35 T HA 0.628 4.963 4.350 -0.024 0.000 0.292 35 T C -0.631 174.183 174.700 0.190 0.000 1.087 35 T CA -0.760 61.403 62.100 0.105 0.000 1.009 35 T CB 1.737 70.651 68.868 0.076 0.000 1.203 35 T HN 0.387 nan 8.240 nan 0.000 0.518 36 I N 2.903 123.578 120.570 0.176 0.000 2.354 36 I HA 0.304 4.460 4.170 -0.024 0.000 0.286 36 I C 0.034 176.197 176.117 0.078 0.000 1.007 36 I CA -0.877 60.513 61.300 0.150 0.000 1.167 36 I CB 1.198 39.281 38.000 0.140 0.000 1.320 36 I HN 0.808 nan 8.210 nan 0.000 0.458 37 D N 5.720 126.152 120.400 0.054 0.000 2.380 37 D HA 0.106 4.731 4.640 -0.024 0.000 0.254 37 D C 1.235 177.549 176.300 0.023 0.000 1.288 37 D CA -0.462 53.561 54.000 0.039 0.000 1.008 37 D CB 0.809 41.631 40.800 0.036 0.000 1.099 37 D HN 0.487 nan 8.370 nan 0.000 0.537 38 A N -0.296 122.537 122.820 0.021 0.000 2.125 38 A HA -0.171 4.135 4.320 -0.024 0.000 0.219 38 A C 1.366 178.955 177.584 0.008 0.000 1.156 38 A CA 0.925 52.971 52.037 0.016 0.000 0.671 38 A CB -0.654 18.356 19.000 0.016 0.000 0.794 38 A HN 0.551 nan 8.150 nan 0.000 0.459 39 N N 0.332 119.033 118.700 0.003 0.000 2.230 39 N HA 0.012 4.738 4.740 -0.024 0.000 0.202 39 N C -0.499 174.996 175.510 -0.025 0.000 1.119 39 N CA 0.066 53.113 53.050 -0.006 0.000 0.851 39 N CB -0.023 38.463 38.487 -0.002 0.000 0.990 39 N HN 0.416 nan 8.380 nan 0.000 0.497 40 N N 0.447 119.126 118.700 -0.034 0.000 2.746 40 N HA -0.146 4.580 4.740 -0.024 0.000 0.250 40 N C -1.113 174.303 175.510 -0.157 0.000 1.055 40 N CA 0.558 53.562 53.050 -0.077 0.000 0.699 40 N CB -1.637 36.819 38.487 -0.052 0.000 0.919 40 N HN 0.239 nan 8.380 nan 0.000 0.548 41 C N 0.635 119.848 119.300 -0.144 0.000 2.626 41 C HA 0.581 5.027 4.460 -0.024 0.000 0.310 41 C C 0.472 175.392 174.990 -0.117 0.000 1.191 41 C CA -0.926 57.985 59.018 -0.177 0.000 1.517 41 C CB 0.933 28.640 27.740 -0.056 0.000 2.102 41 C HN 0.240 nan 8.230 nan 0.000 0.479 42 F N 2.481 122.370 119.950 -0.101 0.000 2.459 42 F HA 0.471 4.983 4.527 -0.024 0.000 0.346 42 F C 1.035 176.774 175.800 -0.103 0.000 1.128 42 F CA 0.089 57.989 58.000 -0.167 0.000 1.268 42 F CB 0.500 39.234 39.000 -0.444 0.000 1.161 42 F HN 0.252 nan 8.300 nan 0.000 0.583 43 R N 3.317 123.910 120.500 0.155 0.000 2.435 43 R HA 0.493 4.819 4.340 -0.024 0.000 0.308 43 R C -1.405 174.943 176.300 0.081 0.000 0.975 43 R CA -0.872 55.291 56.100 0.104 0.000 0.867 43 R CB 1.619 31.978 30.300 0.097 0.000 1.171 43 R HN 0.615 nan 8.270 nan 0.000 0.470 44 L N 2.219 123.491 121.223 0.081 0.000 2.333 44 L HA 0.746 5.071 4.340 -0.024 0.000 0.269 44 L C -0.909 176.012 176.870 0.085 0.000 1.010 44 L CA -0.548 54.336 54.840 0.073 0.000 0.818 44 L CB 1.601 43.710 42.059 0.084 0.000 1.306 44 L HN 0.508 nan 8.230 nan 0.000 0.430 45 R N 2.775 123.331 120.500 0.093 0.000 2.659 45 R HA 0.503 4.828 4.340 -0.024 0.000 0.290 45 R C -2.051 174.267 176.300 0.031 0.000 1.253 45 R CA -0.543 55.578 56.100 0.036 0.000 1.010 45 R CB 0.696 31.060 30.300 0.106 0.000 1.236 45 R HN 0.764 nan 8.270 nan 0.000 0.413 46 K N 2.412 122.752 120.400 -0.099 0.000 2.502 46 K HA 0.971 5.277 4.320 -0.024 0.000 0.257 46 K C -1.468 175.019 176.600 -0.188 0.000 0.938 46 K CA -0.899 55.313 56.287 -0.124 0.000 0.819 46 K CB 2.393 34.842 32.500 -0.086 0.000 1.333 46 K HN 0.509 nan 8.250 nan 0.000 0.434 47 A N 1.705 124.404 122.820 -0.202 0.000 2.515 47 A HA 0.460 4.766 4.320 -0.024 0.000 0.292 47 A C -1.714 175.788 177.584 -0.136 0.000 1.065 47 A CA -1.073 50.862 52.037 -0.170 0.000 0.641 47 A CB 0.840 19.713 19.000 -0.211 0.000 1.306 47 A HN 0.765 nan 8.150 nan 0.000 0.441 48 N N -0.366 118.275 118.700 -0.098 0.000 2.445 48 N HA 0.623 5.349 4.740 -0.024 0.000 0.264 48 N C 0.377 175.841 175.510 -0.077 0.000 1.227 48 N CA 1.311 54.318 53.050 -0.073 0.000 0.963 48 N CB 0.926 39.381 38.487 -0.054 0.000 1.188 48 N HN 1.949 nan 8.380 nan 0.000 0.491 49 G N -1.054 107.712 108.800 -0.057 0.000 2.603 49 G HA2 -0.147 3.798 3.960 -0.024 0.000 0.686 49 G HA3 -0.147 3.798 3.960 -0.024 0.000 0.686 49 G C -0.851 174.024 174.900 -0.041 0.000 1.286 49 G CA -0.936 44.136 45.100 -0.047 0.000 0.871 49 G HN 0.450 nan 8.290 nan 0.000 0.568 50 L N 0.248 121.457 121.223 -0.023 0.000 2.473 50 L HA 0.184 4.510 4.340 -0.024 0.000 0.268 50 L C 2.372 179.240 176.870 -0.003 0.000 1.215 50 L CA -0.548 54.284 54.840 -0.012 0.000 0.823 50 L CB 0.377 42.436 42.059 0.000 0.000 1.099 50 L HN 0.505 nan 8.230 nan 0.000 0.483 51 V N 0.827 120.747 119.914 0.009 0.000 2.278 51 V HA -0.325 3.780 4.120 -0.024 0.000 0.251 51 V C 2.395 178.568 176.094 0.131 0.000 1.062 51 V CA 2.421 64.770 62.300 0.082 0.000 1.038 51 V CB -0.776 30.964 31.823 -0.139 0.000 0.646 51 V HN 1.063 nan 8.190 nan 0.000 0.447 52 S N -0.252 115.483 115.700 0.059 0.000 2.399 52 S HA -0.229 4.226 4.470 -0.024 0.000 0.231 52 S C 1.586 176.288 174.600 0.170 0.000 1.022 52 S CA 1.575 59.884 58.200 0.182 0.000 0.983 52 S CB -0.462 62.821 63.200 0.138 0.000 0.803 52 S HN 0.619 nan 8.310 nan 0.000 0.480 53 D N 1.547 121.995 120.400 0.079 0.000 2.120 53 D HA 0.036 4.662 4.640 -0.024 0.000 0.202 53 D C 2.189 178.486 176.300 -0.005 0.000 0.972 53 D CA 0.892 54.917 54.000 0.041 0.000 0.837 53 D CB -0.508 40.294 40.800 0.005 0.000 0.989 53 D HN 0.334 nan 8.370 nan 0.000 0.469 54 V N 0.392 120.227 119.914 -0.133 0.000 2.427 54 V HA -0.141 3.965 4.120 -0.024 0.000 0.248 54 V C 0.601 176.382 176.094 -0.521 0.000 1.051 54 V CA 1.030 63.062 62.300 -0.447 0.000 1.048 54 V CB -0.476 30.840 31.823 -0.844 0.000 0.666 54 V HN 0.005 nan 8.190 nan 0.000 0.456 55 F N 0.438 120.524 119.950 0.226 0.000 2.361 55 F HA 0.557 5.069 4.527 -0.024 0.000 0.364 55 F C 0.379 176.373 175.800 0.324 0.000 1.117 55 F CA -0.734 57.469 58.000 0.339 0.000 1.071 55 F CB 0.592 39.837 39.000 0.407 0.000 1.188 55 F HN 0.045 nan 8.300 nan 0.000 0.464 56 E N 0.814 121.271 120.200 0.428 0.000 2.264 56 E HA 0.630 4.965 4.350 -0.024 0.000 0.260 56 E C 0.689 177.323 176.600 0.056 0.000 0.961 56 E CA -0.774 55.707 56.400 0.134 0.000 0.834 56 E CB 1.656 31.322 29.700 -0.057 0.000 1.230 56 E HN 0.581 nan 8.360 nan 0.000 0.412 57 A N 1.616 124.432 122.820 -0.007 0.000 1.884 57 A HA -0.302 4.003 4.320 -0.024 0.000 0.219 57 A C 1.987 179.558 177.584 -0.022 0.000 1.197 57 A CA 2.375 54.403 52.037 -0.015 0.000 0.637 57 A CB -0.855 18.130 19.000 -0.026 0.000 0.827 57 A HN 0.734 nan 8.150 nan 0.000 0.450 58 R N -1.779 118.661 120.500 -0.100 0.000 2.159 58 R HA -0.181 4.144 4.340 -0.024 0.000 0.237 58 R C 1.782 178.078 176.300 -0.006 0.000 1.131 58 R CA 1.682 57.726 56.100 -0.094 0.000 0.982 58 R CB -0.795 29.405 30.300 -0.167 0.000 0.868 58 R HN 0.617 nan 8.270 nan 0.000 0.453 59 H N 0.520 119.643 119.070 0.088 0.000 2.372 59 H HA 0.119 4.661 4.556 -0.024 0.000 0.301 59 H C 2.204 177.618 175.328 0.142 0.000 1.065 59 H CA 1.208 57.334 56.048 0.130 0.000 1.364 59 H CB -0.065 29.807 29.762 0.184 0.000 1.406 59 H HN 0.110 nan 8.280 nan 0.000 0.521 60 M N 0.974 120.719 119.600 0.240 0.000 2.159 60 M HA -0.130 4.336 4.480 -0.024 0.000 0.263 60 M C 2.089 178.442 176.300 0.088 0.000 1.063 60 M CA 1.156 56.537 55.300 0.135 0.000 1.110 60 M CB -0.844 31.786 32.600 0.050 0.000 1.374 60 M HN 0.332 nan 8.290 nan 0.000 0.411 61 Q N 0.276 120.120 119.800 0.074 0.000 2.014 61 Q HA -0.232 4.093 4.340 -0.024 0.000 0.207 61 Q C 1.998 178.037 176.000 0.066 0.000 0.993 61 Q CA 2.257 58.092 55.803 0.053 0.000 0.850 61 Q CB -0.487 28.276 28.738 0.043 0.000 0.916 61 Q HN 0.618 nan 8.270 nan 0.000 0.417 62 R N 0.618 121.173 120.500 0.091 0.000 2.189 62 R HA -0.055 4.270 4.340 -0.024 0.000 0.223 62 R C 0.788 177.143 176.300 0.091 0.000 1.092 62 R CA 0.649 56.804 56.100 0.092 0.000 0.989 62 R CB -0.441 29.924 30.300 0.109 0.000 0.876 62 R HN 0.165 nan 8.270 nan 0.000 0.457 63 L N 3.138 124.421 121.223 0.100 0.000 2.416 63 L HA 0.118 4.444 4.340 -0.024 0.000 0.243 63 L C -0.108 176.799 176.870 0.062 0.000 1.373 63 L CA 0.053 54.945 54.840 0.086 0.000 1.227 63 L CB -0.231 41.881 42.059 0.089 0.000 1.428 63 L HN 0.297 nan 8.230 nan 0.000 0.425 64 Q N 0.820 120.656 119.800 0.060 0.000 2.260 64 Q HA 0.730 5.055 4.340 -0.024 0.000 0.238 64 Q C 0.446 176.476 176.000 0.051 0.000 0.948 64 Q CA -0.145 55.687 55.803 0.048 0.000 0.895 64 Q CB 1.974 30.738 28.738 0.043 0.000 1.218 64 Q HN 0.540 nan 8.270 nan 0.000 0.470 65 G N 0.915 109.741 108.800 0.044 0.000 2.406 65 G HA2 -0.134 3.812 3.960 -0.024 0.000 0.680 65 G HA3 -0.134 3.812 3.960 -0.024 0.000 0.680 65 G C -0.780 174.148 174.900 0.047 0.000 1.338 65 G CA -0.902 44.226 45.100 0.048 0.000 0.941 65 G HN 0.577 nan 8.290 nan 0.000 0.633 66 N N -0.219 118.511 118.700 0.049 0.000 2.235 66 N HA 0.279 5.004 4.740 -0.024 0.000 0.209 66 N C 0.372 175.919 175.510 0.062 0.000 1.122 66 N CA 0.452 53.533 53.050 0.050 0.000 0.845 66 N CB 0.617 39.130 38.487 0.043 0.000 1.004 66 N HN 0.672 nan 8.380 nan 0.000 0.499 67 M N -0.285 119.357 119.600 0.069 0.000 2.365 67 M HA 0.550 5.015 4.480 -0.024 0.000 0.287 67 M C -1.620 174.728 176.300 0.081 0.000 1.154 67 M CA -0.484 54.864 55.300 0.079 0.000 0.941 67 M CB 2.187 34.844 32.600 0.096 0.000 1.704 67 M HN 0.098 nan 8.290 nan 0.000 0.479 68 G N 3.698 112.537 108.800 0.064 0.000 2.523 68 G HA2 0.658 4.603 3.960 -0.024 0.000 0.291 68 G HA3 0.658 4.603 3.960 -0.024 0.000 0.291 68 G C -2.092 172.824 174.900 0.026 0.000 1.450 68 G CA -0.787 44.342 45.100 0.049 0.000 0.790 68 G HN 1.063 nan 8.290 nan 0.000 0.496 69 I N -1.898 118.680 120.570 0.013 0.000 2.934 69 I HA 1.008 5.164 4.170 -0.024 0.000 0.306 69 I C 0.092 176.211 176.117 0.003 0.000 1.110 69 I CA -1.243 60.062 61.300 0.008 0.000 1.019 69 I CB 2.470 40.482 38.000 0.020 0.000 1.227 69 I HN 0.966 nan 8.210 nan 0.000 0.434 70 G N 1.612 110.419 108.800 0.010 0.000 2.694 70 G HA2 0.593 4.538 3.960 -0.024 0.000 0.290 70 G HA3 0.593 4.538 3.960 -0.024 0.000 0.290 70 G C -2.149 172.806 174.900 0.092 0.000 1.386 70 G CA -0.430 44.687 45.100 0.028 0.000 0.872 70 G HN 0.942 nan 8.290 nan 0.000 0.475 71 H N -0.853 118.210 119.070 -0.012 0.000 3.038 71 H HA 0.535 5.076 4.556 -0.025 0.000 0.362 71 H C -1.480 173.849 175.328 0.003 0.000 1.167 71 H CA -0.413 55.628 56.048 -0.011 0.000 1.197 71 H CB 2.187 31.942 29.762 -0.012 0.000 1.840 71 H HN 0.761 nan 8.280 nan 0.000 0.540 72 V N 2.747 122.459 119.914 -0.337 0.000 2.540 72 V HA 0.641 4.746 4.120 -0.024 0.000 0.302 72 V C -0.004 175.952 176.094 -0.230 0.000 1.035 72 V CA -1.044 61.169 62.300 -0.145 0.000 0.873 72 V CB 1.859 33.605 31.823 -0.129 0.000 0.992 72 V HN 0.739 nan 8.190 nan 0.000 0.428 73 R N 2.801 123.331 120.500 0.049 0.000 2.598 73 R HA 0.578 4.904 4.340 -0.024 0.000 0.279 73 R C -1.890 174.508 176.300 0.162 0.000 0.984 73 R CA -0.736 55.460 56.100 0.160 0.000 0.999 73 R CB 1.688 32.130 30.300 0.237 0.000 1.114 73 R HN 0.880 nan 8.270 nan 0.000 0.493 74 Y N 3.950 124.290 120.300 0.065 0.000 2.331 74 Y HA 0.406 4.942 4.550 -0.023 0.000 0.334 74 Y C -2.217 173.724 175.900 0.068 0.000 0.960 74 Y CA -2.535 55.610 58.100 0.074 0.000 1.130 74 Y CB 1.732 40.270 38.460 0.131 0.000 1.164 74 Y HN 0.581 nan 8.280 nan 0.000 0.458 75 P HA 0.124 nan 4.420 nan 0.000 0.264 75 P C -0.784 176.512 177.300 -0.006 0.000 1.193 75 P CA 0.509 63.553 63.100 -0.093 0.000 0.763 75 P CB 0.669 32.262 31.700 -0.179 0.000 0.810 76 T N -0.882 113.692 114.554 0.034 0.000 2.647 76 T HA 0.703 5.038 4.350 -0.024 0.000 0.295 76 T C -0.796 173.905 174.700 0.003 0.000 1.126 76 T CA -1.054 61.074 62.100 0.048 0.000 1.040 76 T CB 0.860 69.786 68.868 0.097 0.000 1.472 76 T HN 0.207 nan 8.240 nan 0.000 0.500 77 A N -0.214 122.593 122.820 -0.021 0.000 2.376 77 A HA 0.644 4.950 4.320 -0.024 0.000 0.298 77 A C 1.391 178.934 177.584 -0.069 0.000 1.271 77 A CA 0.360 52.349 52.037 -0.079 0.000 0.926 77 A CB -1.418 17.499 19.000 -0.139 0.000 1.141 77 A HN 2.288 nan 8.150 nan 0.000 0.539 78 G N 1.215 109.979 108.800 -0.060 0.000 2.255 78 G HA2 -0.113 3.833 3.960 -0.024 0.000 0.196 78 G HA3 -0.113 3.833 3.960 -0.024 0.000 0.196 78 G C 0.154 175.069 174.900 0.025 0.000 0.998 78 G CA 0.166 45.249 45.100 -0.028 0.000 0.656 78 G HN 1.390 nan 8.290 nan 0.000 0.490 79 S N 1.096 116.815 115.700 0.032 0.000 2.386 79 S HA 0.605 5.061 4.470 -0.024 0.000 0.152 79 S C 0.205 174.821 174.600 0.027 0.000 1.511 79 S CA 0.088 58.322 58.200 0.057 0.000 1.246 79 S CB 0.968 64.230 63.200 0.103 0.000 1.338 79 S HN 1.283 nan 8.310 nan 0.000 0.409 80 S N 1.115 116.817 115.700 0.004 0.000 2.632 80 S HA 0.400 4.855 4.470 -0.024 0.000 0.267 80 S C 1.397 175.987 174.600 -0.017 0.000 1.193 80 S CA -0.463 57.727 58.200 -0.017 0.000 1.003 80 S CB 0.235 63.419 63.200 -0.027 0.000 1.073 80 S HN 0.313 nan 8.310 nan 0.000 0.553 81 S N 0.717 116.398 115.700 -0.033 0.000 2.399 81 S HA -0.034 4.421 4.470 -0.024 0.000 0.231 81 S C 2.090 176.675 174.600 -0.025 0.000 1.022 81 S CA 1.005 59.184 58.200 -0.035 0.000 0.983 81 S CB -0.991 62.181 63.200 -0.046 0.000 0.803 81 S HN 0.837 nan 8.310 nan 0.000 0.480 82 A N 1.587 124.396 122.820 -0.019 0.000 1.929 82 A HA 0.138 4.443 4.320 -0.024 0.000 0.216 82 A C 1.442 179.025 177.584 -0.001 0.000 1.176 82 A CA 0.398 52.428 52.037 -0.012 0.000 0.628 82 A CB -0.500 18.493 19.000 -0.012 0.000 0.816 82 A HN 0.433 nan 8.150 nan 0.000 0.444 83 S N 0.364 116.070 115.700 0.009 0.000 2.572 83 S HA 0.147 4.603 4.470 -0.024 0.000 0.267 83 S C 0.179 174.801 174.600 0.036 0.000 1.361 83 S CA -0.467 57.753 58.200 0.034 0.000 1.009 83 S CB 0.415 63.647 63.200 0.053 0.000 0.888 83 S HN 0.560 nan 8.310 nan 0.000 0.553 84 E N 0.390 120.636 120.200 0.077 0.000 2.384 84 E HA 0.373 4.708 4.350 -0.024 0.000 0.266 84 E C 0.229 176.790 176.600 -0.066 0.000 1.012 84 E CA -0.475 55.949 56.400 0.041 0.000 0.901 84 E CB 0.482 30.282 29.700 0.167 0.000 0.967 84 E HN 0.664 nan 8.360 nan 0.000 0.435 85 A N 4.026 126.733 122.820 -0.189 0.000 2.250 85 A HA 0.252 4.557 4.320 -0.024 0.000 0.283 85 A C -0.168 177.046 177.584 -0.617 0.000 1.206 85 A CA -0.288 51.591 52.037 -0.262 0.000 0.840 85 A CB 0.594 19.505 19.000 -0.149 0.000 1.220 85 A HN 0.727 nan 8.150 nan 0.000 0.505 86 Q N -0.020 119.446 119.800 -0.555 0.000 2.204 86 Q HA 0.455 4.780 4.340 -0.024 0.000 0.254 86 Q C -2.484 173.300 176.000 -0.361 0.000 0.981 86 Q CA -1.907 53.474 55.803 -0.704 0.000 0.897 86 Q CB 1.404 29.607 28.738 -0.891 0.000 1.273 86 Q HN 0.551 nan 8.270 nan 0.000 0.464 87 P HA 0.208 nan 4.420 nan 0.000 0.282 87 P C -1.137 176.021 177.300 -0.236 0.000 1.249 87 P CA -0.157 62.801 63.100 -0.237 0.000 0.806 87 P CB 0.675 32.322 31.700 -0.088 0.000 0.984 88 F N 1.620 121.566 119.950 -0.007 0.000 2.364 88 F HA 0.546 5.058 4.527 -0.025 0.000 0.316 88 F C 0.597 176.464 175.800 0.111 0.000 1.133 88 F CA 0.330 58.341 58.000 0.018 0.000 1.051 88 F CB 0.535 39.519 39.000 -0.026 0.000 1.342 88 F HN 0.402 nan 8.300 nan 0.000 0.507 89 Y N -1.492 118.917 120.300 0.182 0.000 2.687 89 Y HA 0.576 5.111 4.550 -0.025 0.000 0.338 89 Y C -2.089 173.888 175.900 0.129 0.000 1.189 89 Y CA -2.084 56.067 58.100 0.085 0.000 1.097 89 Y CB 0.476 38.882 38.460 -0.090 0.000 1.342 89 Y HN 0.559 nan 8.280 nan 0.000 0.461 90 V N 0.133 120.229 119.914 0.304 0.000 2.876 90 V HA 0.550 4.656 4.120 -0.024 0.000 0.312 90 V C -0.636 175.684 176.094 0.377 0.000 1.085 90 V CA -0.693 61.713 62.300 0.177 0.000 0.945 90 V CB 2.120 34.010 31.823 0.111 0.000 1.017 90 V HN 0.995 nan 8.190 nan 0.000 0.428 91 N N 1.635 120.502 118.700 0.278 0.000 2.313 91 N HA 0.113 4.839 4.740 -0.024 0.000 0.207 91 N C 0.244 175.837 175.510 0.138 0.000 1.141 91 N CA 0.512 53.727 53.050 0.274 0.000 0.830 91 N CB 0.534 39.165 38.487 0.240 0.000 1.008 91 N HN 1.008 nan 8.380 nan 0.000 0.481 92 S N -0.073 115.687 115.700 0.101 0.000 2.543 92 S HA 0.438 4.893 4.470 -0.024 0.000 0.273 92 S C -3.344 171.256 174.600 -0.001 0.000 1.152 92 S CA -1.048 57.156 58.200 0.007 0.000 0.910 92 S CB 2.893 66.066 63.200 -0.045 0.000 1.105 92 S HN -0.088 nan 8.310 nan 0.000 0.465 93 P HA 0.274 nan 4.420 nan 0.000 0.279 93 P C -0.242 177.046 177.300 -0.020 0.000 1.239 93 P CA 0.289 63.275 63.100 -0.190 0.000 0.789 93 P CB -0.011 31.541 31.700 -0.246 0.000 0.933 94 Y N 0.787 121.100 120.300 0.021 0.000 3.301 94 Y HA -0.284 4.252 4.550 -0.024 0.000 0.459 94 Y C 1.181 177.113 175.900 0.053 0.000 1.135 94 Y CA 2.057 60.178 58.100 0.036 0.000 2.611 94 Y CB -2.445 36.062 38.460 0.078 0.000 0.841 94 Y HN 0.938 nan 8.280 nan 0.000 0.522 95 G N 0.215 109.176 108.800 0.268 0.000 3.306 95 G HA2 0.276 4.222 3.960 -0.024 0.000 0.672 95 G HA3 0.276 4.222 3.960 -0.024 0.000 0.672 95 G C -0.939 174.270 174.900 0.514 0.000 1.212 95 G CA -0.501 44.792 45.100 0.322 0.000 1.150 95 G HN 0.501 nan 8.290 nan 0.000 0.509 96 I N 1.180 122.085 120.570 0.558 0.000 2.608 96 I HA 0.822 4.977 4.170 -0.024 0.000 0.295 96 I C 0.219 176.538 176.117 0.336 0.000 1.049 96 I CA -1.009 60.569 61.300 0.463 0.000 1.063 96 I CB 2.731 40.928 38.000 0.330 0.000 1.248 96 I HN 0.489 nan 8.210 nan 0.000 0.424 97 T N 6.117 120.751 114.554 0.133 0.000 2.909 97 T HA 0.785 5.121 4.350 -0.024 0.000 0.299 97 T C -1.630 173.109 174.700 0.065 0.000 1.073 97 T CA -0.510 61.557 62.100 -0.054 0.000 0.999 97 T CB 1.640 70.141 68.868 -0.612 0.000 1.098 97 T HN 0.615 nan 8.240 nan 0.000 0.477 98 L N 2.999 124.276 121.223 0.090 0.000 2.506 98 L HA 0.877 5.202 4.340 -0.024 0.000 0.257 98 L C -1.668 175.252 176.870 0.084 0.000 0.964 98 L CA -0.667 54.231 54.840 0.097 0.000 0.836 98 L CB 1.775 43.915 42.059 0.136 0.000 1.384 98 L HN 0.873 nan 8.230 nan 0.000 0.410 99 A N 2.774 125.639 122.820 0.074 0.000 2.386 99 A HA 0.790 5.095 4.320 -0.024 0.000 0.311 99 A C -1.605 176.098 177.584 0.198 0.000 1.068 99 A CA -0.402 51.691 52.037 0.093 0.000 0.743 99 A CB 1.168 20.243 19.000 0.124 0.000 1.258 99 A HN 0.909 nan 8.150 nan 0.000 0.429 100 H N 2.180 121.323 119.070 0.123 0.000 2.961 100 H HA 0.476 5.016 4.556 -0.026 0.000 0.371 100 H C -2.002 173.455 175.328 0.215 0.000 1.190 100 H CA -0.599 55.521 56.048 0.120 0.000 1.138 100 H CB 1.737 31.539 29.762 0.065 0.000 1.816 100 H HN 0.743 nan 8.280 nan 0.000 0.551 101 N N 2.226 120.734 118.700 -0.320 0.000 2.442 101 N HA 0.508 5.234 4.740 -0.024 0.000 0.274 101 N C -0.733 174.543 175.510 -0.391 0.000 1.002 101 N CA 0.251 53.098 53.050 -0.338 0.000 0.910 101 N CB 1.614 40.023 38.487 -0.130 0.000 1.244 101 N HN 1.057 nan 8.380 nan 0.000 0.492 102 G N 1.918 110.466 108.800 -0.421 0.000 2.362 102 G HA2 0.015 3.961 3.960 -0.024 0.000 0.288 102 G HA3 0.015 3.961 3.960 -0.024 0.000 0.288 102 G C -2.051 172.969 174.900 0.200 0.000 1.305 102 G CA -0.986 44.103 45.100 -0.018 0.000 0.910 102 G HN 0.677 nan 8.290 nan 0.000 0.518 103 N N -0.796 118.128 118.700 0.373 0.000 2.397 103 N HA 0.588 5.314 4.740 -0.024 0.000 0.291 103 N C -0.637 175.095 175.510 0.369 0.000 1.065 103 N CA -0.738 52.533 53.050 0.368 0.000 0.884 103 N CB 1.550 40.187 38.487 0.250 0.000 1.551 103 N HN 0.575 nan 8.380 nan 0.000 0.487 104 L N 2.946 124.343 121.223 0.291 0.000 2.278 104 L HA 0.289 4.615 4.340 -0.024 0.000 0.287 104 L C 1.341 178.319 176.870 0.179 0.000 1.072 104 L CA -0.402 54.559 54.840 0.202 0.000 0.819 104 L CB 0.912 43.025 42.059 0.090 0.000 1.176 104 L HN 0.780 nan 8.230 nan 0.000 0.435 105 T N -2.099 112.509 114.554 0.090 0.000 3.085 105 T HA -0.076 4.260 4.350 -0.024 0.000 0.263 105 T C 1.021 175.571 174.700 -0.249 0.000 1.127 105 T CA 0.513 62.502 62.100 -0.186 0.000 1.103 105 T CB -0.331 68.332 68.868 -0.342 0.000 0.921 105 T HN 0.686 nan 8.240 nan 0.000 0.510 106 N N 0.625 119.288 118.700 -0.061 0.000 2.401 106 N HA 0.441 5.167 4.740 -0.024 0.000 0.264 106 N C 1.267 176.790 175.510 0.021 0.000 1.238 106 N CA 0.143 53.165 53.050 -0.046 0.000 0.889 106 N CB 0.158 38.618 38.487 -0.045 0.000 1.196 106 N HN 0.310 nan 8.380 nan 0.000 0.511 107 A N 0.969 123.850 122.820 0.101 0.000 1.873 107 A HA -0.285 4.020 4.320 -0.024 0.000 0.218 107 A C 2.120 179.757 177.584 0.088 0.000 1.193 107 A CA 1.934 54.045 52.037 0.123 0.000 0.629 107 A CB -1.245 17.897 19.000 0.238 0.000 0.826 107 A HN 0.560 nan 8.150 nan 0.000 0.447 108 H N -0.466 118.574 119.070 -0.051 0.000 2.289 108 H HA -0.175 4.366 4.556 -0.025 0.000 0.296 108 H C 2.047 177.312 175.328 -0.104 0.000 1.091 108 H CA 2.329 58.275 56.048 -0.170 0.000 1.274 108 H CB -0.145 29.307 29.762 -0.517 0.000 1.364 108 H HN 0.448 nan 8.280 nan 0.000 0.490 109 E N 0.267 120.422 120.200 -0.076 0.000 2.049 109 E HA -0.164 4.171 4.350 -0.024 0.000 0.198 109 E C 2.549 179.089 176.600 -0.101 0.000 1.007 109 E CA 1.462 57.803 56.400 -0.099 0.000 0.809 109 E CB -0.517 29.156 29.700 -0.046 0.000 0.749 109 E HN 0.532 nan 8.360 nan 0.000 0.450 110 L N -0.243 120.941 121.223 -0.065 0.000 2.083 110 L HA -0.166 4.159 4.340 -0.024 0.000 0.209 110 L C 2.642 179.478 176.870 -0.057 0.000 1.083 110 L CA 1.336 56.146 54.840 -0.051 0.000 0.752 110 L CB -0.353 41.684 42.059 -0.037 0.000 0.899 110 L HN 0.079 nan 8.230 nan 0.000 0.433 111 R N 0.691 121.142 120.500 -0.081 0.000 2.081 111 R HA -0.215 4.110 4.340 -0.024 0.000 0.235 111 R C 2.382 178.649 176.300 -0.054 0.000 1.131 111 R CA 1.712 57.766 56.100 -0.076 0.000 0.960 111 R CB -0.047 30.197 30.300 -0.093 0.000 0.856 111 R HN 0.223 nan 8.270 nan 0.000 0.436 112 K N 0.426 120.756 120.400 -0.116 0.000 2.001 112 K HA -0.147 4.158 4.320 -0.024 0.000 0.208 112 K C 1.825 178.432 176.600 0.012 0.000 1.048 112 K CA 1.364 57.619 56.287 -0.053 0.000 0.932 112 K CB 0.053 32.469 32.500 -0.140 0.000 0.715 112 K HN -0.054 nan 8.250 nan 0.000 0.437 113 K N 0.965 121.349 120.400 -0.026 0.000 2.020 113 K HA -0.184 4.122 4.320 -0.024 0.000 0.212 113 K C 2.242 178.839 176.600 -0.005 0.000 1.050 113 K CA 1.594 57.868 56.287 -0.021 0.000 0.929 113 K CB -0.589 31.892 32.500 -0.032 0.000 0.714 113 K HN 0.265 nan 8.250 nan 0.000 0.443 114 L N -0.235 120.994 121.223 0.011 0.000 2.012 114 L HA -0.218 4.107 4.340 -0.024 0.000 0.210 114 L C 2.509 179.430 176.870 0.084 0.000 1.073 114 L CA 1.232 56.089 54.840 0.028 0.000 0.748 114 L CB -0.434 41.638 42.059 0.021 0.000 0.891 114 L HN 0.045 nan 8.230 nan 0.000 0.431 115 F N 0.874 120.796 119.950 -0.046 0.000 2.084 115 F HA -0.190 4.322 4.527 -0.025 0.000 0.296 115 F C 2.451 178.231 175.800 -0.033 0.000 1.111 115 F CA 1.677 59.659 58.000 -0.030 0.000 1.224 115 F CB -0.297 38.687 39.000 -0.026 0.000 0.991 115 F HN 0.070 nan 8.300 nan 0.000 0.471 116 E N -0.121 119.994 120.200 -0.142 0.000 2.031 116 E HA -0.213 4.122 4.350 -0.024 0.000 0.193 116 E C 2.122 178.603 176.600 -0.199 0.000 0.994 116 E CA 1.771 58.029 56.400 -0.237 0.000 0.800 116 E CB -0.293 29.348 29.700 -0.099 0.000 0.752 116 E HN 0.562 nan 8.360 nan 0.000 0.447 117 E N 0.278 120.407 120.200 -0.118 0.000 2.051 117 E HA -0.059 4.276 4.350 -0.024 0.000 0.189 117 E C 1.765 178.305 176.600 -0.100 0.000 0.979 117 E CA 0.663 57.004 56.400 -0.099 0.000 0.803 117 E CB 0.235 29.893 29.700 -0.070 0.000 0.761 117 E HN -0.003 nan 8.360 nan 0.000 0.451 118 K N 0.093 120.444 120.400 -0.082 0.000 2.353 118 K HA 0.194 4.499 4.320 -0.024 0.000 0.195 118 K C 0.143 176.707 176.600 -0.061 0.000 1.031 118 K CA -0.018 56.230 56.287 -0.065 0.000 1.079 118 K CB 0.704 33.180 32.500 -0.040 0.000 0.857 118 K HN 0.014 nan 8.250 nan 0.000 0.535 119 R N 1.163 121.603 120.500 -0.100 0.000 3.641 119 R HA -0.177 4.149 4.340 -0.024 0.000 0.286 119 R C -0.534 175.828 176.300 0.104 0.000 1.153 119 R CA 0.504 56.551 56.100 -0.088 0.000 0.775 119 R CB -1.794 28.428 30.300 -0.129 0.000 1.215 119 R HN 0.158 nan 8.270 nan 0.000 0.474 120 R N 1.014 121.590 120.500 0.126 0.000 2.221 120 R HA 0.132 4.457 4.340 -0.024 0.000 0.327 120 R C 0.040 176.454 176.300 0.189 0.000 1.033 120 R CA -0.678 55.492 56.100 0.117 0.000 0.887 120 R CB 0.616 30.940 30.300 0.041 0.000 1.057 120 R HN 0.118 nan 8.270 nan 0.000 0.455 121 H N 3.735 122.846 119.070 0.068 0.000 2.620 121 H HA 0.147 4.689 4.556 -0.024 0.000 0.313 121 H C -0.415 174.880 175.328 -0.055 0.000 1.075 121 H CA -0.410 55.642 56.048 0.007 0.000 1.397 121 H CB 0.563 30.320 29.762 -0.007 0.000 1.446 121 H HN 0.342 nan 8.280 nan 0.000 0.493 122 I N 5.532 125.786 120.570 -0.526 0.000 2.304 122 I HA 0.016 4.172 4.170 -0.024 0.000 0.291 122 I C 0.934 176.549 176.117 -0.837 0.000 1.018 122 I CA -0.089 60.885 61.300 -0.544 0.000 1.260 122 I CB 0.569 38.398 38.000 -0.284 0.000 1.390 122 I HN 0.780 nan 8.210 nan 0.000 0.475 123 N N 3.636 121.882 118.700 -0.758 0.000 2.398 123 N HA -0.023 4.702 4.740 -0.024 0.000 0.188 123 N C 0.427 175.832 175.510 -0.175 0.000 1.122 123 N CA 0.243 53.035 53.050 -0.430 0.000 0.866 123 N CB 0.471 38.834 38.487 -0.207 0.000 0.970 123 N HN 0.812 nan 8.380 nan 0.000 0.462 124 T N -5.456 108.974 114.554 -0.208 0.000 2.716 124 T HA 0.284 4.620 4.350 -0.024 0.000 0.286 124 T C 0.598 175.248 174.700 -0.083 0.000 1.052 124 T CA -0.450 61.593 62.100 -0.095 0.000 1.024 124 T CB 1.016 69.865 68.868 -0.031 0.000 1.349 124 T HN -0.017 nan 8.240 nan 0.000 0.525 125 T N -1.239 113.303 114.554 -0.020 0.000 3.145 125 T HA 0.313 4.648 4.350 -0.024 0.000 0.255 125 T C 0.781 175.495 174.700 0.023 0.000 1.039 125 T CA -0.149 61.952 62.100 0.001 0.000 0.928 125 T CB -0.203 68.665 68.868 0.000 0.000 1.029 125 T HN 0.681 nan 8.240 nan 0.000 0.554 126 S N 2.928 118.638 115.700 0.017 0.000 2.448 126 S HA 0.152 4.607 4.470 -0.024 0.000 0.279 126 S C 1.254 175.862 174.600 0.013 0.000 1.195 126 S CA -0.647 57.604 58.200 0.085 0.000 1.051 126 S CB 0.357 63.716 63.200 0.266 0.000 0.948 126 S HN 0.442 nan 8.310 nan 0.000 0.493 127 D N 4.011 124.460 120.400 0.083 0.000 2.311 127 D HA -0.117 4.509 4.640 -0.024 0.000 0.212 127 D C 1.639 177.890 176.300 -0.080 0.000 0.972 127 D CA 1.149 55.166 54.000 0.029 0.000 0.887 127 D CB -0.540 40.322 40.800 0.104 0.000 0.915 127 D HN 0.446 nan 8.370 nan 0.000 0.497 128 S N -0.123 115.588 115.700 0.018 0.000 2.368 128 S HA -0.233 4.222 4.470 -0.024 0.000 0.225 128 S C 1.806 176.360 174.600 -0.078 0.000 1.030 128 S CA 1.392 59.603 58.200 0.018 0.000 0.999 128 S CB -0.299 63.132 63.200 0.386 0.000 0.844 128 S HN 0.447 nan 8.310 nan 0.000 0.459 129 E N 0.064 120.059 120.200 -0.343 0.000 2.150 129 E HA -0.077 4.258 4.350 -0.024 0.000 0.193 129 E C 1.949 178.375 176.600 -0.290 0.000 0.985 129 E CA 1.014 57.058 56.400 -0.594 0.000 0.814 129 E CB -0.130 28.919 29.700 -1.085 0.000 0.752 129 E HN 0.598 nan 8.360 nan 0.000 0.466 130 I N 0.865 121.307 120.570 -0.213 0.000 2.163 130 I HA -0.279 3.877 4.170 -0.024 0.000 0.240 130 I C 2.603 178.663 176.117 -0.096 0.000 1.081 130 I CA 0.767 61.987 61.300 -0.133 0.000 1.353 130 I CB -0.252 37.692 38.000 -0.093 0.000 1.054 130 I HN 0.233 nan 8.210 nan 0.000 0.407 131 L N 0.487 121.637 121.223 -0.122 0.000 2.012 131 L HA -0.262 4.063 4.340 -0.024 0.000 0.210 131 L C 2.573 179.455 176.870 0.020 0.000 1.073 131 L CA 1.391 56.169 54.840 -0.103 0.000 0.748 131 L CB -0.249 41.666 42.059 -0.239 0.000 0.891 131 L HN 0.267 nan 8.230 nan 0.000 0.431 132 L N -0.099 121.141 121.223 0.027 0.000 2.042 132 L HA -0.260 4.065 4.340 -0.024 0.000 0.210 132 L C 2.132 179.083 176.870 0.135 0.000 1.076 132 L CA 1.896 56.817 54.840 0.135 0.000 0.749 132 L CB -0.979 41.146 42.059 0.110 0.000 0.893 132 L HN 0.316 nan 8.230 nan 0.000 0.432 133 N N -0.248 118.472 118.700 0.034 0.000 2.216 133 N HA -0.109 4.617 4.740 -0.024 0.000 0.183 133 N C 1.837 177.364 175.510 0.029 0.000 1.017 133 N CA 1.553 54.612 53.050 0.015 0.000 0.861 133 N CB -0.016 38.449 38.487 -0.038 0.000 0.986 133 N HN 0.335 nan 8.380 nan 0.000 0.428 134 I N 0.929 121.520 120.570 0.036 0.000 2.179 134 I HA -0.246 3.910 4.170 -0.024 0.000 0.242 134 I C 2.233 178.405 176.117 0.092 0.000 1.088 134 I CA 0.912 62.233 61.300 0.036 0.000 1.357 134 I CB -1.176 36.836 38.000 0.020 0.000 1.051 134 I HN 0.011 nan 8.210 nan 0.000 0.409 135 F N 2.136 122.077 119.950 -0.015 0.000 2.095 135 F HA -0.209 4.304 4.527 -0.023 0.000 0.298 135 F C 2.528 178.344 175.800 0.026 0.000 1.104 135 F CA 1.506 59.508 58.000 0.004 0.000 1.232 135 F CB -0.614 38.416 39.000 0.050 0.000 0.987 135 F HN 0.050 nan 8.300 nan 0.000 0.475 136 A N -0.107 122.686 122.820 -0.044 0.000 1.908 136 A HA -0.219 4.086 4.320 -0.024 0.000 0.218 136 A C 2.394 179.908 177.584 -0.118 0.000 1.181 136 A CA 2.508 54.475 52.037 -0.116 0.000 0.627 136 A CB -1.445 17.559 19.000 0.006 0.000 0.818 136 A HN 0.531 nan 8.150 nan 0.000 0.445 137 S N -0.415 115.241 115.700 -0.075 0.000 2.402 137 S HA -0.137 4.318 4.470 -0.024 0.000 0.229 137 S C 1.604 176.136 174.600 -0.114 0.000 1.021 137 S CA 1.238 59.390 58.200 -0.081 0.000 0.974 137 S CB -0.327 62.839 63.200 -0.057 0.000 0.800 137 S HN 0.540 nan 8.310 nan 0.000 0.484 138 E N 1.726 121.857 120.200 -0.115 0.000 2.106 138 E HA 0.061 4.397 4.350 -0.024 0.000 0.192 138 E C 2.010 178.522 176.600 -0.146 0.000 0.984 138 E CA 0.735 57.061 56.400 -0.123 0.000 0.806 138 E CB -0.474 29.201 29.700 -0.043 0.000 0.750 138 E HN 0.550 nan 8.360 nan 0.000 0.458 139 L N 0.772 121.906 121.223 -0.148 0.000 2.465 139 L HA -0.117 4.208 4.340 -0.024 0.000 0.224 139 L C 1.675 178.594 176.870 0.080 0.000 1.145 139 L CA 0.533 55.395 54.840 0.037 0.000 0.834 139 L CB -0.077 41.876 42.059 -0.176 0.000 0.944 139 L HN -0.018 nan 8.230 nan 0.000 0.451 140 D N -0.251 120.102 120.400 -0.078 0.000 2.355 140 D HA -0.088 4.537 4.640 -0.024 0.000 0.218 140 D C 1.294 177.503 176.300 -0.153 0.000 1.004 140 D CA 0.432 54.378 54.000 -0.091 0.000 0.880 140 D CB 0.189 40.927 40.800 -0.104 0.000 0.911 140 D HN 0.133 nan 8.370 nan 0.000 0.528 141 N N -0.059 118.442 118.700 -0.332 0.000 2.362 141 N HA 0.031 4.756 4.740 -0.024 0.000 0.204 141 N C -0.907 174.215 175.510 -0.647 0.000 1.166 141 N CA 0.204 52.958 53.050 -0.494 0.000 0.831 141 N CB 0.103 38.225 38.487 -0.609 0.000 1.008 141 N HN 0.134 nan 8.380 nan 0.000 0.472 142 F N 0.000 119.968 119.950 0.029 0.000 2.460 142 F HA 0.419 4.930 4.527 -0.025 0.000 0.341 142 F C 1.314 177.188 175.800 0.123 0.000 1.130 142 F CA -0.942 57.105 58.000 0.079 0.000 0.962 142 F CB 1.566 40.624 39.000 0.097 0.000 1.171 142 F HN -0.309 nan 8.300 nan 0.000 0.436 143 R N 0.619 121.275 120.500 0.259 0.000 2.313 143 R HA 0.007 4.333 4.340 -0.024 0.000 0.199 143 R C 0.258 176.736 176.300 0.297 0.000 0.958 143 R CA 0.296 56.519 56.100 0.204 0.000 1.047 143 R CB -0.607 29.775 30.300 0.136 0.000 0.955 143 R HN 0.595 nan 8.270 nan 0.000 0.481 144 H N -1.129 118.087 119.070 0.244 0.000 2.621 144 H HA 0.263 4.804 4.556 -0.024 0.000 0.360 144 H C -1.579 173.949 175.328 0.334 0.000 1.163 144 H CA -0.820 55.371 56.048 0.238 0.000 1.194 144 H CB 1.519 31.376 29.762 0.158 0.000 1.649 144 H HN -0.089 nan 8.280 nan 0.000 0.532 145 Y N 4.837 124.853 120.300 -0.474 0.000 2.406 145 Y HA 0.418 4.953 4.550 -0.024 0.000 0.340 145 Y C -2.422 173.236 175.900 -0.403 0.000 0.975 145 Y CA -1.716 56.233 58.100 -0.252 0.000 1.056 145 Y CB 1.551 40.041 38.460 0.050 0.000 1.210 145 Y HN 0.582 nan 8.280 nan 0.000 0.448 146 P HA 0.362 nan 4.420 nan 0.000 0.282 146 P C -1.044 176.181 177.300 -0.124 0.000 1.287 146 P CA -0.498 62.130 63.100 -0.786 0.000 0.792 146 P CB 1.663 32.773 31.700 -0.983 0.000 1.163 147 L N 0.146 121.406 121.223 0.062 0.000 2.439 147 L HA 0.260 4.586 4.340 -0.024 0.000 0.261 147 L C 1.039 177.898 176.870 -0.018 0.000 1.153 147 L CA -0.530 54.289 54.840 -0.036 0.000 0.808 147 L CB 0.157 42.034 42.059 -0.303 0.000 1.126 147 L HN 0.288 nan 8.230 nan 0.000 0.460 148 E N 0.356 120.498 120.200 -0.098 0.000 2.227 148 E HA 0.277 4.613 4.350 -0.024 0.000 0.268 148 E C 0.620 177.156 176.600 -0.107 0.000 0.990 148 E CA -0.288 56.075 56.400 -0.062 0.000 0.856 148 E CB 1.674 31.329 29.700 -0.076 0.000 1.159 148 E HN 0.647 nan 8.360 nan 0.000 0.401 149 A N 2.620 125.439 122.820 -0.002 0.000 1.927 149 A HA -0.270 4.035 4.320 -0.024 0.000 0.220 149 A C 1.313 178.849 177.584 -0.081 0.000 1.185 149 A CA 2.284 54.321 52.037 -0.000 0.000 0.639 149 A CB -0.528 18.559 19.000 0.145 0.000 0.820 149 A HN 0.572 nan 8.150 nan 0.000 0.451 150 D N 0.070 120.516 120.400 0.077 0.000 2.182 150 D HA -0.172 4.453 4.640 -0.024 0.000 0.201 150 D C 1.589 177.853 176.300 -0.060 0.000 0.986 150 D CA 1.466 55.562 54.000 0.160 0.000 0.847 150 D CB -0.920 39.918 40.800 0.063 0.000 0.942 150 D HN 0.733 nan 8.370 nan 0.000 0.467 151 N N 0.693 119.193 118.700 -0.334 0.000 2.036 151 N HA -0.130 4.596 4.740 -0.024 0.000 0.195 151 N C 2.036 177.229 175.510 -0.529 0.000 1.037 151 N CA 0.902 53.458 53.050 -0.824 0.000 0.855 151 N CB -0.212 37.546 38.487 -1.216 0.000 1.033 151 N HN 0.148 nan 8.380 nan 0.000 0.423 152 I N 0.092 120.375 120.570 -0.478 0.000 2.264 152 I HA -0.244 3.912 4.170 -0.024 0.000 0.248 152 I C 1.364 177.352 176.117 -0.216 0.000 1.111 152 I CA 1.111 62.169 61.300 -0.402 0.000 1.382 152 I CB -0.247 37.308 38.000 -0.741 0.000 1.060 152 I HN 0.096 nan 8.210 nan 0.000 0.418 153 F N 0.787 120.698 119.950 -0.065 0.000 2.367 153 F HA -0.002 4.512 4.527 -0.022 0.000 0.298 153 F C 2.515 178.322 175.800 0.012 0.000 1.094 153 F CA 0.799 58.791 58.000 -0.014 0.000 1.409 153 F CB -0.939 38.059 39.000 -0.004 0.000 1.064 153 F HN -0.031 nan 8.300 nan 0.000 0.528 154 A N 0.247 123.185 122.820 0.197 0.000 1.841 154 A HA -0.018 4.287 4.320 -0.024 0.000 0.214 154 A C 2.492 180.201 177.584 0.209 0.000 1.195 154 A CA 1.782 53.944 52.037 0.209 0.000 0.611 154 A CB -1.355 17.832 19.000 0.311 0.000 0.835 154 A HN 0.262 nan 8.150 nan 0.000 0.443 155 A N 0.187 123.160 122.820 0.254 0.000 1.859 155 A HA -0.197 4.108 4.320 -0.024 0.000 0.217 155 A C 2.137 179.838 177.584 0.194 0.000 1.198 155 A CA 1.829 53.997 52.037 0.219 0.000 0.629 155 A CB -0.865 18.233 19.000 0.163 0.000 0.830 155 A HN 0.519 nan 8.150 nan 0.000 0.446 156 I N -0.335 120.340 120.570 0.175 0.000 2.194 156 I HA -0.341 3.815 4.170 -0.024 0.000 0.246 156 I C 2.960 179.031 176.117 -0.077 0.000 1.093 156 I CA 1.168 62.408 61.300 -0.100 0.000 1.355 156 I CB -0.417 37.427 38.000 -0.259 0.000 1.046 156 I HN 0.410 nan 8.210 nan 0.000 0.413 157 A N 0.751 123.592 122.820 0.036 0.000 1.877 157 A HA -0.153 4.152 4.320 -0.024 0.000 0.216 157 A C 2.585 180.192 177.584 0.038 0.000 1.186 157 A CA 1.829 53.893 52.037 0.044 0.000 0.620 157 A CB -0.866 18.175 19.000 0.070 0.000 0.822 157 A HN 0.428 nan 8.150 nan 0.000 0.443 158 A N -0.848 122.003 122.820 0.051 0.000 1.883 158 A HA -0.142 4.164 4.320 -0.024 0.000 0.217 158 A C 2.312 179.911 177.584 0.025 0.000 1.186 158 A CA 2.476 54.535 52.037 0.036 0.000 0.624 158 A CB -1.470 17.552 19.000 0.035 0.000 0.822 158 A HN 0.441 nan 8.150 nan 0.000 0.444 159 T N 0.425 114.995 114.554 0.027 0.000 2.720 159 T HA -0.184 4.151 4.350 -0.024 0.000 0.268 159 T C 1.678 176.370 174.700 -0.013 0.000 1.037 159 T CA 1.888 63.990 62.100 0.003 0.000 1.144 159 T CB -0.598 68.259 68.868 -0.018 0.000 0.864 159 T HN 0.713 nan 8.240 nan 0.000 0.444 160 N N 0.237 118.945 118.700 0.014 0.000 2.309 160 N HA -0.017 4.708 4.740 -0.024 0.000 0.182 160 N C 2.107 177.670 175.510 0.089 0.000 1.018 160 N CA 0.611 53.724 53.050 0.104 0.000 0.876 160 N CB -0.001 38.570 38.487 0.140 0.000 0.972 160 N HN 0.339 nan 8.380 nan 0.000 0.434 161 R N 0.370 120.900 120.500 0.050 0.000 2.093 161 R HA 0.052 4.377 4.340 -0.024 0.000 0.224 161 R C 1.917 178.234 176.300 0.028 0.000 1.101 161 R CA 0.712 56.835 56.100 0.039 0.000 0.979 161 R CB -0.218 30.098 30.300 0.026 0.000 0.877 161 R HN 0.243 nan 8.270 nan 0.000 0.441 162 L N 1.287 122.518 121.223 0.014 0.000 2.044 162 L HA 0.042 4.368 4.340 -0.024 0.000 0.205 162 L C 1.593 178.461 176.870 -0.004 0.000 1.075 162 L CA 0.594 55.433 54.840 -0.001 0.000 0.747 162 L CB -0.382 41.670 42.059 -0.010 0.000 0.903 162 L HN 0.188 nan 8.230 nan 0.000 0.435 163 I N -1.610 118.952 120.570 -0.015 0.000 2.834 163 I HA 0.387 4.542 4.170 -0.024 0.000 0.305 163 I C -0.257 175.895 176.117 0.058 0.000 1.008 163 I CA -0.577 60.706 61.300 -0.028 0.000 1.273 163 I CB 1.100 39.003 38.000 -0.162 0.000 1.432 163 I HN 0.057 nan 8.210 nan 0.000 0.557 164 R N 2.186 122.739 120.500 0.090 0.000 2.668 164 R HA 0.700 5.025 4.340 -0.024 0.000 0.272 164 R C -0.349 176.090 176.300 0.232 0.000 1.019 164 R CA -0.289 55.906 56.100 0.158 0.000 0.894 164 R CB 2.085 32.429 30.300 0.074 0.000 1.228 164 R HN 1.172 nan 8.270 nan 0.000 0.460 165 G N 0.595 109.575 108.800 0.299 0.000 2.295 165 G HA2 0.213 4.159 3.960 -0.024 0.000 0.195 165 G HA3 0.213 4.159 3.960 -0.024 0.000 0.195 165 G C -1.676 173.426 174.900 0.336 0.000 1.269 165 G CA -0.376 44.965 45.100 0.402 0.000 1.170 165 G HN 0.769 nan 8.290 nan 0.000 0.511 166 A N -0.389 122.673 122.820 0.403 0.000 2.337 166 A HA 1.045 5.351 4.320 -0.024 0.000 0.329 166 A C -0.726 177.064 177.584 0.343 0.000 1.146 166 A CA 0.173 52.302 52.037 0.153 0.000 0.800 166 A CB 1.140 20.190 19.000 0.083 0.000 1.220 166 A HN 2.247 nan 8.150 nan 0.000 0.472 167 Y N -2.091 118.284 120.300 0.126 0.000 2.565 167 Y HA 0.705 5.243 4.550 -0.019 0.000 0.330 167 Y C -0.665 175.266 175.900 0.051 0.000 1.150 167 Y CA -0.996 57.205 58.100 0.167 0.000 1.055 167 Y CB 0.986 39.607 38.460 0.267 0.000 1.337 167 Y HN 1.178 nan 8.280 nan 0.000 0.457 168 A N 1.904 124.799 122.820 0.125 0.000 2.499 168 A HA 0.788 5.093 4.320 -0.024 0.000 0.280 168 A C -1.206 176.341 177.584 -0.060 0.000 1.135 168 A CA -0.556 51.463 52.037 -0.029 0.000 0.744 168 A CB 0.033 19.009 19.000 -0.041 0.000 1.213 168 A HN 0.993 nan 8.150 nan 0.000 0.434 169 C N 0.685 119.813 119.300 -0.286 0.000 2.848 169 C HA 0.931 5.376 4.460 -0.024 0.000 0.317 169 C C 0.037 174.828 174.990 -0.332 0.000 1.260 169 C CA -0.783 58.033 59.018 -0.336 0.000 1.656 169 C CB 1.488 28.849 27.740 -0.633 0.000 2.174 169 C HN 0.954 nan 8.230 nan 0.000 0.479 170 V N 0.750 120.569 119.914 -0.159 0.000 2.888 170 V HA 0.948 5.054 4.120 -0.024 0.000 0.309 170 V C -0.677 175.416 176.094 -0.002 0.000 1.114 170 V CA 0.226 62.493 62.300 -0.055 0.000 0.940 170 V CB 1.776 33.596 31.823 -0.006 0.000 1.021 170 V HN 1.564 nan 8.190 nan 0.000 0.426 171 A N 6.488 129.345 122.820 0.063 0.000 2.599 171 A HA 0.962 5.267 4.320 -0.024 0.000 0.290 171 A C -1.341 176.345 177.584 0.170 0.000 1.101 171 A CA -0.786 51.320 52.037 0.115 0.000 0.674 171 A CB 2.137 21.227 19.000 0.149 0.000 1.277 171 A HN 0.888 nan 8.150 nan 0.000 0.419 172 M N 0.448 120.170 119.600 0.202 0.000 2.572 172 M HA 0.613 5.078 4.480 -0.024 0.000 0.299 172 M C -1.400 175.113 176.300 0.355 0.000 1.205 172 M CA -0.227 55.232 55.300 0.265 0.000 0.876 172 M CB 2.281 35.037 32.600 0.261 0.000 1.728 172 M HN 0.523 nan 8.290 nan 0.000 0.458 173 I N 2.607 123.382 120.570 0.341 0.000 2.497 173 I HA 0.381 4.536 4.170 -0.024 0.000 0.284 173 I C -0.418 175.886 176.117 0.313 0.000 1.060 173 I CA -0.606 60.882 61.300 0.314 0.000 1.071 173 I CB 1.687 39.785 38.000 0.162 0.000 1.216 173 I HN 0.626 nan 8.210 nan 0.000 0.442 174 I N 5.716 126.442 120.570 0.260 0.000 2.845 174 I HA -0.031 4.124 4.170 -0.024 0.000 0.296 174 I C 1.558 177.830 176.117 0.258 0.000 1.216 174 I CA 1.296 62.672 61.300 0.128 0.000 1.438 174 I CB 0.288 38.213 38.000 -0.124 0.000 1.342 174 I HN 1.014 nan 8.210 nan 0.000 0.577 175 G N 4.115 112.997 108.800 0.136 0.000 2.212 175 G HA2 -0.304 3.642 3.960 -0.024 0.000 0.266 175 G HA3 -0.304 3.642 3.960 -0.024 0.000 0.266 175 G C 0.448 175.195 174.900 -0.253 0.000 0.978 175 G CA 0.782 45.889 45.100 0.011 0.000 0.632 175 G HN 0.798 nan 8.290 nan 0.000 0.537 176 H N -0.877 118.239 119.070 0.077 0.000 2.143 176 H HA 0.547 5.089 4.556 -0.024 0.000 0.238 176 H C 1.498 176.978 175.328 0.253 0.000 0.914 176 H CA 1.388 57.512 56.048 0.128 0.000 1.154 176 H CB 0.355 30.146 29.762 0.049 0.000 1.359 176 H HN 1.154 nan 8.280 nan 0.000 0.493 177 G N -0.344 108.716 108.800 0.433 0.000 2.360 177 G HA2 0.247 4.193 3.960 -0.024 0.000 0.276 177 G HA3 0.247 4.193 3.960 -0.024 0.000 0.276 177 G C -1.556 173.566 174.900 0.371 0.000 1.256 177 G CA -0.452 44.879 45.100 0.384 0.000 0.890 177 G HN 0.222 nan 8.290 nan 0.000 0.486 178 M N 0.969 120.762 119.600 0.323 0.000 2.364 178 M HA 0.715 5.181 4.480 -0.024 0.000 0.334 178 M C -0.408 176.087 176.300 0.324 0.000 1.107 178 M CA -0.939 54.517 55.300 0.261 0.000 0.988 178 M CB 1.864 34.563 32.600 0.166 0.000 1.673 178 M HN 1.145 nan 8.290 nan 0.000 0.441 179 V N 1.573 121.642 119.914 0.258 0.000 3.001 179 V HA 1.086 5.191 4.120 -0.024 0.000 0.314 179 V C -1.187 175.025 176.094 0.195 0.000 1.099 179 V CA -0.532 61.920 62.300 0.253 0.000 0.989 179 V CB 1.514 33.450 31.823 0.189 0.000 1.040 179 V HN 1.081 nan 8.190 nan 0.000 0.434 180 A N 2.918 125.876 122.820 0.231 0.000 2.517 180 A HA 0.979 5.284 4.320 -0.024 0.000 0.297 180 A C -1.188 176.544 177.584 0.246 0.000 1.050 180 A CA -0.473 51.629 52.037 0.109 0.000 0.694 180 A CB 1.536 20.573 19.000 0.061 0.000 1.277 180 A HN 2.096 nan 8.150 nan 0.000 0.400 181 F N -0.592 119.401 119.950 0.071 0.000 2.645 181 F HA 0.890 5.400 4.527 -0.028 0.000 0.310 181 F C -0.642 175.217 175.800 0.098 0.000 1.102 181 F CA -0.942 57.114 58.000 0.095 0.000 0.952 181 F CB 1.478 40.543 39.000 0.108 0.000 1.326 181 F HN 0.711 nan 8.300 nan 0.000 0.456 182 R N 1.171 121.793 120.500 0.204 0.000 2.854 182 R HA 0.331 4.656 4.340 -0.024 0.000 0.271 182 R C -1.012 175.235 176.300 -0.088 0.000 0.996 182 R CA -0.823 55.279 56.100 0.004 0.000 0.961 182 R CB 1.440 31.733 30.300 -0.011 0.000 1.182 182 R HN 0.957 nan 8.270 nan 0.000 0.479 183 D N 3.040 123.138 120.400 -0.505 0.000 2.382 183 D HA 0.016 4.641 4.640 -0.024 0.000 0.240 183 D C -1.852 174.284 176.300 -0.274 0.000 1.146 183 D CA -1.331 52.187 54.000 -0.804 0.000 0.897 183 D CB 1.198 41.317 40.800 -1.135 0.000 1.197 183 D HN 0.249 nan 8.370 nan 0.000 0.432 184 P HA -0.151 nan 4.420 nan 0.000 0.218 184 P C 0.769 178.027 177.300 -0.071 0.000 1.146 184 P CA 1.129 64.201 63.100 -0.046 0.000 0.820 184 P CB 0.140 31.845 31.700 0.007 0.000 0.778 185 N N -1.855 116.773 118.700 -0.121 0.000 2.280 185 N HA 0.056 4.781 4.740 -0.024 0.000 0.192 185 N C 0.853 176.295 175.510 -0.113 0.000 1.109 185 N CA 0.718 53.698 53.050 -0.116 0.000 0.855 185 N CB 0.017 38.412 38.487 -0.154 0.000 0.974 185 N HN 0.055 nan 8.380 nan 0.000 0.482 186 G N 2.137 110.865 108.800 -0.120 0.000 2.393 186 G HA2 -0.252 3.694 3.960 -0.024 0.000 0.299 186 G HA3 -0.252 3.694 3.960 -0.024 0.000 0.299 186 G C 0.839 175.692 174.900 -0.078 0.000 0.990 186 G CA 0.264 45.314 45.100 -0.084 0.000 1.118 186 G HN 0.378 nan 8.290 nan 0.000 0.513 187 I N -1.150 119.339 120.570 -0.134 0.000 2.494 187 I HA 0.119 4.274 4.170 -0.024 0.000 0.250 187 I C 1.608 177.678 176.117 -0.077 0.000 1.112 187 I CA 0.499 61.727 61.300 -0.121 0.000 1.438 187 I CB -0.155 37.700 38.000 -0.241 0.000 1.111 187 I HN 0.089 nan 8.210 nan 0.000 0.431 188 R N 2.979 123.426 120.500 -0.089 0.000 2.265 188 R HA 0.315 4.641 4.340 -0.024 0.000 0.319 188 R C -2.378 173.893 176.300 -0.048 0.000 1.006 188 R CA -2.076 53.986 56.100 -0.064 0.000 0.880 188 R CB 0.476 30.743 30.300 -0.055 0.000 1.077 188 R HN -0.004 nan 8.270 nan 0.000 0.454 189 P HA 0.039 nan 4.420 nan 0.000 0.267 189 P C -0.717 176.587 177.300 0.005 0.000 1.205 189 P CA -0.182 62.915 63.100 -0.005 0.000 0.765 189 P CB 0.821 32.515 31.700 -0.010 0.000 0.828 190 L N 5.020 126.260 121.223 0.029 0.000 2.614 190 L HA 0.392 4.717 4.340 -0.024 0.000 0.264 190 L C -1.015 175.890 176.870 0.059 0.000 0.940 190 L CA -0.839 54.017 54.840 0.028 0.000 0.903 190 L CB 1.923 43.982 42.059 0.001 0.000 1.306 190 L HN 0.302 nan 8.230 nan 0.000 0.410 191 V N 2.312 122.267 119.914 0.069 0.000 3.001 191 V HA 0.819 4.924 4.120 -0.024 0.000 0.314 191 V C -1.161 174.936 176.094 0.004 0.000 1.099 191 V CA -0.857 61.485 62.300 0.070 0.000 0.989 191 V CB 1.923 33.883 31.823 0.228 0.000 1.040 191 V HN 0.832 nan 8.190 nan 0.000 0.434 192 L N 2.223 123.394 121.223 -0.087 0.000 2.330 192 L HA 1.095 5.421 4.340 -0.024 0.000 0.271 192 L C 0.210 177.028 176.870 -0.087 0.000 1.013 192 L CA 0.561 55.367 54.840 -0.057 0.000 0.816 192 L CB 1.656 43.688 42.059 -0.044 0.000 1.287 192 L HN 1.277 nan 8.230 nan 0.000 0.435 193 G N 2.253 111.094 108.800 0.068 0.000 2.682 193 G HA2 0.682 4.627 3.960 -0.024 0.000 0.290 193 G HA3 0.682 4.627 3.960 -0.024 0.000 0.290 193 G C -2.001 173.086 174.900 0.311 0.000 1.425 193 G CA -0.596 44.601 45.100 0.162 0.000 0.807 193 G HN 0.865 nan 8.290 nan 0.000 0.482 194 K N -1.188 119.369 120.400 0.262 0.000 2.548 194 K HA 0.835 5.141 4.320 -0.024 0.000 0.282 194 K C -1.128 175.324 176.600 -0.247 0.000 1.006 194 K CA -1.188 55.095 56.287 -0.006 0.000 0.892 194 K CB 2.511 34.887 32.500 -0.207 0.000 1.499 194 K HN 0.584 nan 8.250 nan 0.000 0.433 195 R N 1.510 121.705 120.500 -0.508 0.000 2.549 195 R HA 0.167 4.492 4.340 -0.024 0.000 0.291 195 R C -1.538 174.518 176.300 -0.407 0.000 1.164 195 R CA -0.485 55.252 56.100 -0.605 0.000 0.973 195 R CB 1.197 30.795 30.300 -1.170 0.000 1.210 195 R HN 0.839 nan 8.270 nan 0.000 0.422 196 D N 6.148 126.380 120.400 -0.279 0.000 2.351 196 D HA 0.094 4.719 4.640 -0.024 0.000 0.251 196 D C 1.127 177.323 176.300 -0.173 0.000 1.137 196 D CA -0.236 53.642 54.000 -0.203 0.000 0.879 196 D CB 1.599 42.313 40.800 -0.143 0.000 1.181 196 D HN 0.363 nan 8.370 nan 0.000 0.448 197 I N 1.142 121.625 120.570 -0.144 0.000 2.628 197 I HA -0.047 4.109 4.170 -0.024 0.000 0.255 197 I C 0.910 176.980 176.117 -0.079 0.000 1.119 197 I CA 1.134 62.368 61.300 -0.109 0.000 1.448 197 I CB -0.653 37.292 38.000 -0.092 0.000 1.133 197 I HN 0.511 nan 8.210 nan 0.000 0.438 198 D N -0.963 119.394 120.400 -0.071 0.000 3.182 198 D HA 0.066 4.692 4.640 -0.024 0.000 0.352 198 D C -0.489 175.783 176.300 -0.047 0.000 1.421 198 D CA -0.623 53.346 54.000 -0.052 0.000 0.912 198 D CB 0.556 41.332 40.800 -0.040 0.000 1.461 198 D HN -0.229 nan 8.370 nan 0.000 0.548 199 E N -0.152 120.028 120.200 -0.034 0.000 2.383 199 E HA 0.267 4.602 4.350 -0.024 0.000 0.257 199 E C -0.383 176.202 176.600 -0.025 0.000 1.079 199 E CA 0.654 57.038 56.400 -0.027 0.000 0.934 199 E CB -0.433 29.256 29.700 -0.019 0.000 0.978 199 E HN 0.585 nan 8.360 nan 0.000 0.462 200 N N 3.376 122.061 118.700 -0.025 0.000 2.783 200 N HA -0.216 4.510 4.740 -0.024 0.000 0.247 200 N C -1.355 174.140 175.510 -0.025 0.000 1.089 200 N CA 0.795 53.834 53.050 -0.019 0.000 0.690 200 N CB -0.454 38.027 38.487 -0.009 0.000 0.991 200 N HN 0.508 nan 8.380 nan 0.000 0.552 201 R N 0.443 120.917 120.500 -0.045 0.000 2.921 201 R HA 0.255 4.581 4.340 -0.024 0.000 0.269 201 R C -1.258 174.981 176.300 -0.102 0.000 1.696 201 R CA -0.423 55.645 56.100 -0.055 0.000 1.161 201 R CB 1.137 31.409 30.300 -0.046 0.000 1.337 201 R HN 0.090 nan 8.270 nan 0.000 0.496 202 T N 1.438 115.910 114.554 -0.136 0.000 2.888 202 T HA 0.351 4.687 4.350 -0.024 0.000 0.284 202 T C -0.348 174.152 174.700 -0.334 0.000 1.017 202 T CA -0.714 61.211 62.100 -0.293 0.000 1.022 202 T CB 2.233 70.850 68.868 -0.419 0.000 1.013 202 T HN 0.308 nan 8.240 nan 0.000 0.465 203 E N 1.235 121.217 120.200 -0.363 0.000 2.179 203 E HA 0.446 4.782 4.350 -0.024 0.000 0.275 203 E C -1.202 175.284 176.600 -0.190 0.000 0.945 203 E CA -0.663 55.650 56.400 -0.144 0.000 0.792 203 E CB 1.552 31.267 29.700 0.024 0.000 1.125 203 E HN 0.528 nan 8.360 nan 0.000 0.397 204 Y N 1.305 121.724 120.300 0.199 0.000 2.528 204 Y HA 0.555 5.091 4.550 -0.024 0.000 0.335 204 Y C 0.175 176.161 175.900 0.143 0.000 1.093 204 Y CA -0.897 57.315 58.100 0.187 0.000 1.134 204 Y CB 1.820 40.313 38.460 0.055 0.000 1.253 204 Y HN 0.395 nan 8.280 nan 0.000 0.478 205 M N 2.586 122.306 119.600 0.200 0.000 2.465 205 M HA 0.703 5.169 4.480 -0.024 0.000 0.284 205 M C -2.192 174.090 176.300 -0.030 0.000 1.212 205 M CA -0.816 54.430 55.300 -0.090 0.000 0.910 205 M CB 1.866 34.076 32.600 -0.650 0.000 1.725 205 M HN 0.474 nan 8.290 nan 0.000 0.477 206 V N 0.876 120.762 119.914 -0.048 0.000 2.823 206 V HA 1.106 5.211 4.120 -0.024 0.000 0.312 206 V C -0.879 175.191 176.094 -0.040 0.000 1.072 206 V CA -0.151 62.138 62.300 -0.018 0.000 0.937 206 V CB 1.082 32.909 31.823 0.006 0.000 1.013 206 V HN 1.222 nan 8.190 nan 0.000 0.430 207 A N 1.996 124.807 122.820 -0.015 0.000 2.601 207 A HA 0.736 5.041 4.320 -0.024 0.000 0.291 207 A C 0.456 178.043 177.584 0.005 0.000 1.075 207 A CA 0.127 52.153 52.037 -0.018 0.000 0.671 207 A CB 1.060 20.045 19.000 -0.026 0.000 1.277 207 A HN 1.031 nan 8.150 nan 0.000 0.417 208 S N -0.222 115.472 115.700 -0.009 0.000 2.428 208 S HA 0.060 4.516 4.470 -0.024 0.000 0.230 208 S C 0.474 175.093 174.600 0.032 0.000 1.014 208 S CA 1.432 59.630 58.200 -0.002 0.000 0.957 208 S CB -0.108 63.072 63.200 -0.033 0.000 0.784 208 S HN 0.629 nan 8.310 nan 0.000 0.499 209 E N -0.347 119.881 120.200 0.047 0.000 2.356 209 E HA 0.283 4.618 4.350 -0.024 0.000 0.275 209 E C 0.328 176.995 176.600 0.112 0.000 0.904 209 E CA -0.166 56.282 56.400 0.079 0.000 0.757 209 E CB 1.760 31.500 29.700 0.067 0.000 1.232 209 E HN 0.151 nan 8.360 nan 0.000 0.442 210 S N 0.221 116.018 115.700 0.162 0.000 2.400 210 S HA -0.201 4.254 4.470 -0.024 0.000 0.232 210 S C 2.071 176.763 174.600 0.154 0.000 1.025 210 S CA 1.433 59.766 58.200 0.220 0.000 0.993 210 S CB -0.784 62.563 63.200 0.246 0.000 0.808 210 S HN 0.487 nan 8.310 nan 0.000 0.478 211 V N 0.311 120.278 119.914 0.089 0.000 2.568 211 V HA -0.046 4.059 4.120 -0.024 0.000 0.253 211 V C 2.531 178.660 176.094 0.059 0.000 1.072 211 V CA 1.474 63.808 62.300 0.056 0.000 1.084 211 V CB -1.718 30.107 31.823 0.002 0.000 0.676 211 V HN 0.546 nan 8.190 nan 0.000 0.469 212 A N 0.206 123.059 122.820 0.054 0.000 1.968 212 A HA 0.076 4.381 4.320 -0.024 0.000 0.217 212 A C 2.035 179.634 177.584 0.025 0.000 1.169 212 A CA 1.814 53.863 52.037 0.021 0.000 0.638 212 A CB -0.480 18.512 19.000 -0.013 0.000 0.812 212 A HN 0.520 nan 8.150 nan 0.000 0.446 213 L N 0.143 121.415 121.223 0.082 0.000 2.044 213 L HA -0.084 4.241 4.340 -0.024 0.000 0.205 213 L C 1.964 178.961 176.870 0.210 0.000 1.075 213 L CA 1.810 56.741 54.840 0.152 0.000 0.747 213 L CB -0.884 41.321 42.059 0.243 0.000 0.903 213 L HN 0.267 nan 8.230 nan 0.000 0.435 214 D N -0.815 119.687 120.400 0.169 0.000 2.137 214 D HA -0.259 4.366 4.640 -0.024 0.000 0.189 214 D C 2.150 178.522 176.300 0.121 0.000 0.998 214 D CA 2.090 56.173 54.000 0.140 0.000 0.839 214 D CB -0.701 40.165 40.800 0.109 0.000 0.962 214 D HN 0.245 nan 8.370 nan 0.000 0.446 215 T N -0.372 114.239 114.554 0.096 0.000 2.869 215 T HA -0.102 4.234 4.350 -0.024 0.000 0.270 215 T C 1.629 176.395 174.700 0.110 0.000 1.082 215 T CA 0.676 62.825 62.100 0.081 0.000 1.123 215 T CB -0.165 68.736 68.868 0.055 0.000 0.856 215 T HN 0.075 nan 8.240 nan 0.000 0.499 216 L N -0.392 120.931 121.223 0.167 0.000 2.693 216 L HA 0.350 4.676 4.340 -0.024 0.000 0.235 216 L C 1.550 178.608 176.870 0.313 0.000 1.127 216 L CA 0.271 55.265 54.840 0.257 0.000 0.914 216 L CB 0.111 42.346 42.059 0.293 0.000 1.193 216 L HN 0.430 nan 8.230 nan 0.000 0.502 217 G N 0.596 109.527 108.800 0.219 0.000 2.225 217 G HA2 -0.301 3.644 3.960 -0.024 0.000 0.264 217 G HA3 -0.301 3.644 3.960 -0.024 0.000 0.264 217 G C -0.231 174.684 174.900 0.025 0.000 1.060 217 G CA -0.252 44.908 45.100 0.099 0.000 0.833 217 G HN 0.136 nan 8.290 nan 0.000 0.498 218 F N 0.959 120.928 119.950 0.032 0.000 2.421 218 F HA 0.402 4.914 4.527 -0.025 0.000 0.337 218 F C 0.618 176.452 175.800 0.056 0.000 1.105 218 F CA -1.061 56.955 58.000 0.027 0.000 1.049 218 F CB 1.206 40.227 39.000 0.034 0.000 1.139 218 F HN 0.016 nan 8.300 nan 0.000 0.479 219 D N 3.577 124.045 120.400 0.114 0.000 2.348 219 D HA -0.001 4.624 4.640 -0.024 0.000 0.253 219 D C -0.344 176.075 176.300 0.198 0.000 1.161 219 D CA 0.006 54.081 54.000 0.125 0.000 0.876 219 D CB 0.766 41.589 40.800 0.038 0.000 1.160 219 D HN 0.297 nan 8.370 nan 0.000 0.459 220 F N 2.952 122.954 119.950 0.087 0.000 2.506 220 F HA 0.046 4.556 4.527 -0.028 0.000 0.371 220 F C 0.621 176.464 175.800 0.073 0.000 1.078 220 F CA -0.126 57.928 58.000 0.089 0.000 1.195 220 F CB 0.389 39.426 39.000 0.062 0.000 1.099 220 F HN 0.306 nan 8.300 nan 0.000 0.548 221 L N 5.469 126.380 121.223 -0.519 0.000 2.187 221 L HA 0.243 4.568 4.340 -0.024 0.000 0.197 221 L C 0.528 177.012 176.870 -0.643 0.000 1.090 221 L CA 0.416 55.041 54.840 -0.358 0.000 0.781 221 L CB -0.151 41.813 42.059 -0.158 0.000 0.956 221 L HN 0.716 nan 8.230 nan 0.000 0.463 222 R N -1.480 118.417 120.500 -1.004 0.000 2.832 222 R HA 0.241 4.566 4.340 -0.024 0.000 0.283 222 R C -1.863 174.224 176.300 -0.353 0.000 0.998 222 R CA -0.906 54.821 56.100 -0.622 0.000 0.843 222 R CB 0.390 30.606 30.300 -0.140 0.000 1.332 222 R HN -0.210 nan 8.270 nan 0.000 0.490 223 D N 0.280 120.702 120.400 0.037 0.000 2.313 223 D HA 0.336 4.962 4.640 -0.024 0.000 0.247 223 D C -0.436 175.886 176.300 0.037 0.000 1.094 223 D CA -0.244 53.818 54.000 0.102 0.000 0.925 223 D CB 1.383 42.288 40.800 0.176 0.000 1.188 223 D HN 0.264 nan 8.370 nan 0.000 0.430 224 V N 1.720 121.658 119.914 0.040 0.000 2.530 224 V HA 0.396 4.502 4.120 -0.024 0.000 0.282 224 V C 0.466 176.586 176.094 0.044 0.000 1.048 224 V CA -0.632 61.691 62.300 0.039 0.000 0.997 224 V CB 0.956 32.807 31.823 0.047 0.000 0.987 224 V HN 0.690 nan 8.190 nan 0.000 0.477 225 A N 7.718 130.563 122.820 0.042 0.000 2.388 225 A HA 0.537 4.843 4.320 -0.024 0.000 0.257 225 A C -2.326 175.275 177.584 0.029 0.000 1.095 225 A CA -1.443 50.614 52.037 0.034 0.000 0.791 225 A CB -0.151 18.866 19.000 0.027 0.000 1.029 225 A HN 0.699 nan 8.150 nan 0.000 0.489 226 P HA 0.122 nan 4.420 nan 0.000 0.255 226 P C 1.022 178.326 177.300 0.007 0.000 1.173 226 P CA 2.354 65.447 63.100 -0.012 0.000 0.780 226 P CB 0.228 31.914 31.700 -0.024 0.000 0.758 227 G N 2.047 110.861 108.800 0.024 0.000 2.176 227 G HA2 -0.259 3.686 3.960 -0.024 0.000 0.253 227 G HA3 -0.259 3.686 3.960 -0.024 0.000 0.253 227 G C 0.153 175.110 174.900 0.094 0.000 0.979 227 G CA -0.130 45.008 45.100 0.064 0.000 0.641 227 G HN 0.594 nan 8.290 nan 0.000 0.530 228 E N 0.514 120.774 120.200 0.099 0.000 2.313 228 E HA 0.674 5.009 4.350 -0.024 0.000 0.272 228 E C 0.112 176.837 176.600 0.208 0.000 1.038 228 E CA -0.101 56.366 56.400 0.112 0.000 0.863 228 E CB 1.103 30.848 29.700 0.076 0.000 1.060 228 E HN 0.793 nan 8.360 nan 0.000 0.402 229 A N 5.173 128.138 122.820 0.240 0.000 2.343 229 A HA 0.518 4.823 4.320 -0.024 0.000 0.316 229 A C -0.885 176.965 177.584 0.443 0.000 1.104 229 A CA -0.774 51.493 52.037 0.384 0.000 0.768 229 A CB 0.741 20.002 19.000 0.435 0.000 1.213 229 A HN 0.519 nan 8.150 nan 0.000 0.456 230 I N 1.596 122.393 120.570 0.379 0.000 2.607 230 I HA 0.428 4.583 4.170 -0.024 0.000 0.305 230 I C -0.940 175.408 176.117 0.385 0.000 0.995 230 I CA -0.499 60.994 61.300 0.322 0.000 1.148 230 I CB 1.508 39.605 38.000 0.162 0.000 1.323 230 I HN 0.704 nan 8.210 nan 0.000 0.461 231 Y N 6.142 126.544 120.300 0.170 0.000 2.307 231 Y HA 0.476 5.011 4.550 -0.026 0.000 0.323 231 Y C -1.395 174.475 175.900 -0.050 0.000 1.100 231 Y CA -1.461 56.676 58.100 0.063 0.000 1.140 231 Y CB 0.902 39.337 38.460 -0.042 0.000 1.159 231 Y HN 0.269 nan 8.280 nan 0.000 0.436 232 I N 5.965 126.383 120.570 -0.254 0.000 2.336 232 I HA 0.322 4.477 4.170 -0.024 0.000 0.292 232 I C 0.773 176.573 176.117 -0.528 0.000 0.991 232 I CA -0.443 60.587 61.300 -0.450 0.000 1.227 232 I CB 1.266 39.155 38.000 -0.185 0.000 1.366 232 I HN 0.711 nan 8.210 nan 0.000 0.466 233 T N 1.462 115.632 114.554 -0.639 0.000 2.788 233 T HA 0.268 4.604 4.350 -0.024 0.000 0.280 233 T C 0.920 175.541 174.700 -0.132 0.000 0.984 233 T CA -0.484 61.382 62.100 -0.390 0.000 0.972 233 T CB 1.259 69.942 68.868 -0.308 0.000 1.039 233 T HN 0.590 nan 8.240 nan 0.000 0.530 234 E N 0.051 120.229 120.200 -0.036 0.000 2.338 234 E HA -0.086 4.249 4.350 -0.024 0.000 0.197 234 E C 1.329 177.918 176.600 -0.019 0.000 1.007 234 E CA 0.793 57.192 56.400 -0.001 0.000 0.849 234 E CB 0.011 29.718 29.700 0.011 0.000 0.774 234 E HN 0.674 nan 8.360 nan 0.000 0.506 235 E N -0.771 119.401 120.200 -0.047 0.000 2.479 235 E HA 0.102 4.438 4.350 -0.024 0.000 0.193 235 E C 0.979 177.556 176.600 -0.038 0.000 1.049 235 E CA 0.485 56.863 56.400 -0.036 0.000 0.870 235 E CB 0.768 30.449 29.700 -0.032 0.000 0.944 235 E HN 0.300 nan 8.360 nan 0.000 0.492 236 G N 0.469 109.239 108.800 -0.050 0.000 2.176 236 G HA2 -0.305 3.641 3.960 -0.024 0.000 0.232 236 G HA3 -0.305 3.641 3.960 -0.024 0.000 0.232 236 G C 0.073 174.947 174.900 -0.043 0.000 0.986 236 G CA -0.243 44.864 45.100 0.011 0.000 0.643 236 G HN 0.275 nan 8.290 nan 0.000 0.522 237 Q N -0.308 119.335 119.800 -0.263 0.000 2.261 237 Q HA 0.680 5.005 4.340 -0.024 0.000 0.252 237 Q C -0.007 175.448 176.000 -0.908 0.000 0.915 237 Q CA -0.591 54.908 55.803 -0.506 0.000 0.915 237 Q CB 1.986 30.399 28.738 -0.542 0.000 1.204 237 Q HN 0.483 nan 8.270 nan 0.000 0.421 238 L N 3.026 123.735 121.223 -0.857 0.000 2.272 238 L HA 0.575 4.901 4.340 -0.024 0.000 0.289 238 L C -1.718 174.791 176.870 -0.603 0.000 1.032 238 L CA 0.023 54.365 54.840 -0.830 0.000 0.810 238 L CB 0.236 41.754 42.059 -0.903 0.000 1.205 238 L HN 0.395 nan 8.230 nan 0.000 0.422 239 F N 2.160 122.072 119.950 -0.063 0.000 2.556 239 F HA 0.875 5.387 4.527 -0.026 0.000 0.327 239 F C 0.569 176.505 175.800 0.228 0.000 1.059 239 F CA -0.482 57.593 58.000 0.124 0.000 0.953 239 F CB 2.190 41.373 39.000 0.307 0.000 1.227 239 F HN 0.640 nan 8.300 nan 0.000 0.478 240 T N -0.561 114.196 114.554 0.338 0.000 2.864 240 T HA 0.838 5.174 4.350 -0.024 0.000 0.299 240 T C -1.096 173.457 174.700 -0.246 0.000 1.166 240 T CA -0.992 61.188 62.100 0.134 0.000 1.007 240 T CB 2.818 71.725 68.868 0.065 0.000 1.219 240 T HN 0.811 nan 8.240 nan 0.000 0.506 241 R N 0.306 120.621 120.500 -0.309 0.000 2.728 241 R HA 0.333 4.659 4.340 -0.024 0.000 0.259 241 R C -1.963 174.221 176.300 -0.193 0.000 1.057 241 R CA -0.621 55.205 56.100 -0.458 0.000 0.908 241 R CB 1.879 31.486 30.300 -1.156 0.000 1.259 241 R HN 0.740 nan 8.270 nan 0.000 0.472 242 Q N 2.015 121.734 119.800 -0.136 0.000 2.314 242 Q HA 0.241 4.567 4.340 -0.024 0.000 0.257 242 Q C -0.639 175.340 176.000 -0.035 0.000 0.975 242 Q CA 0.143 55.917 55.803 -0.049 0.000 0.933 242 Q CB 0.981 29.695 28.738 -0.040 0.000 1.195 242 Q HN 0.679 nan 8.270 nan 0.000 0.426 243 C N 3.374 122.686 119.300 0.020 0.000 3.038 243 C HA 0.740 5.185 4.460 -0.024 0.000 0.279 243 C C 0.649 175.667 174.990 0.046 0.000 1.276 243 C CA 0.185 59.228 59.018 0.041 0.000 1.697 243 C CB -0.963 26.822 27.740 0.075 0.000 2.032 243 C HN 0.831 nan 8.230 nan 0.000 0.636 244 A N 0.367 123.212 122.820 0.043 0.000 2.313 244 A HA 0.578 4.884 4.320 -0.024 0.000 0.323 244 A C 0.333 177.932 177.584 0.026 0.000 1.133 244 A CA -0.165 51.900 52.037 0.045 0.000 0.847 244 A CB 0.796 19.827 19.000 0.052 0.000 1.308 244 A HN 0.228 nan 8.150 nan 0.000 0.475 245 D N -0.280 120.135 120.400 0.025 0.000 2.290 245 D HA 0.008 4.634 4.640 -0.024 0.000 0.224 245 D C -0.137 176.168 176.300 0.008 0.000 0.967 245 D CA 1.290 55.299 54.000 0.014 0.000 0.893 245 D CB 0.047 40.856 40.800 0.016 0.000 1.037 245 D HN 0.591 nan 8.370 nan 0.000 0.477 246 N N 1.752 120.458 118.700 0.009 0.000 2.886 246 N HA 0.189 4.914 4.740 -0.024 0.000 0.285 246 N C -2.590 172.919 175.510 -0.002 0.000 1.706 246 N CA -0.851 52.200 53.050 0.002 0.000 0.904 246 N CB 1.649 40.137 38.487 0.001 0.000 1.224 246 N HN 0.044 nan 8.380 nan 0.000 0.488 247 P HA 0.036 nan 4.420 nan 0.000 0.264 247 P C -0.591 176.699 177.300 -0.017 0.000 1.193 247 P CA 0.156 63.251 63.100 -0.009 0.000 0.763 247 P CB 1.328 33.026 31.700 -0.003 0.000 0.810 248 V N 2.366 122.263 119.914 -0.027 0.000 2.888 248 V HA 0.206 4.312 4.120 -0.024 0.000 0.309 248 V C 0.088 176.155 176.094 -0.045 0.000 1.114 248 V CA -0.547 61.732 62.300 -0.035 0.000 0.940 248 V CB 2.412 34.213 31.823 -0.036 0.000 1.021 248 V HN 0.477 nan 8.190 nan 0.000 0.426 249 S N 3.170 118.840 115.700 -0.050 0.000 2.415 249 S HA 0.406 4.862 4.470 -0.024 0.000 0.313 249 S C -0.002 174.551 174.600 -0.078 0.000 1.067 249 S CA -0.336 57.833 58.200 -0.053 0.000 1.099 249 S CB -0.324 62.849 63.200 -0.045 0.000 0.991 249 S HN 0.775 nan 8.310 nan 0.000 0.491 250 N N 4.178 122.845 118.700 -0.055 0.000 2.844 250 N HA 0.264 4.989 4.740 -0.024 0.000 0.268 250 N C -3.036 172.498 175.510 0.039 0.000 1.574 250 N CA -1.314 51.716 53.050 -0.034 0.000 0.838 250 N CB 1.275 39.735 38.487 -0.045 0.000 1.177 250 N HN 0.297 nan 8.380 nan 0.000 0.495 251 P HA -0.071 nan 4.420 nan 0.000 0.266 251 P C 0.069 177.533 177.300 0.273 0.000 1.195 251 P CA -0.356 62.872 63.100 0.213 0.000 0.768 251 P CB 0.540 32.476 31.700 0.393 0.000 0.838 252 C N 5.370 124.745 119.300 0.125 0.000 2.662 252 C HA 0.052 4.497 4.460 -0.024 0.000 0.402 252 C C 1.927 177.027 174.990 0.184 0.000 1.397 252 C CA -0.129 58.963 59.018 0.123 0.000 1.575 252 C CB -2.188 25.569 27.740 0.028 0.000 2.406 252 C HN 0.569 nan 8.230 nan 0.000 0.609 253 L N 5.799 127.207 121.223 0.310 0.000 2.265 253 L HA 0.060 4.385 4.340 -0.024 0.000 0.215 253 L C 1.707 178.818 176.870 0.401 0.000 1.117 253 L CA 1.732 56.777 54.840 0.341 0.000 0.782 253 L CB -0.888 41.371 42.059 0.335 0.000 0.914 253 L HN 0.797 nan 8.230 nan 0.000 0.441 254 F N -0.005 120.021 119.950 0.127 0.000 2.186 254 F HA -0.138 4.373 4.527 -0.026 0.000 0.299 254 F C 2.431 178.211 175.800 -0.033 0.000 1.090 254 F CA 0.997 59.055 58.000 0.096 0.000 1.307 254 F CB -0.292 38.714 39.000 0.010 0.000 1.019 254 F HN 0.161 nan 8.300 nan 0.000 0.489 255 E N -0.577 119.614 120.200 -0.015 0.000 2.070 255 E HA -0.266 4.069 4.350 -0.024 0.000 0.197 255 E C 2.219 178.718 176.600 -0.168 0.000 1.004 255 E CA 1.786 58.097 56.400 -0.147 0.000 0.805 255 E CB -0.778 28.739 29.700 -0.306 0.000 0.744 255 E HN 0.446 nan 8.360 nan 0.000 0.451 256 Y N 0.399 120.710 120.300 0.019 0.000 2.242 256 Y HA -0.128 4.404 4.550 -0.029 0.000 0.291 256 Y C 2.555 178.437 175.900 -0.029 0.000 1.137 256 Y CA 0.435 58.525 58.100 -0.018 0.000 1.181 256 Y CB -0.832 37.599 38.460 -0.049 0.000 0.989 256 Y HN -0.154 nan 8.280 nan 0.000 0.527 257 V N -0.689 119.293 119.914 0.113 0.000 2.295 257 V HA -0.274 3.831 4.120 -0.024 0.000 0.246 257 V C 1.357 177.521 176.094 0.118 0.000 1.049 257 V CA 2.725 65.066 62.300 0.068 0.000 1.024 257 V CB -0.667 31.152 31.823 -0.007 0.000 0.648 257 V HN 0.746 nan 8.190 nan 0.000 0.447 258 Y N -5.700 114.526 120.300 -0.123 0.000 2.749 258 Y HA 0.233 4.768 4.550 -0.024 0.000 0.314 258 Y C 1.156 177.061 175.900 0.009 0.000 0.910 258 Y CA -0.603 57.454 58.100 -0.072 0.000 1.004 258 Y CB -0.633 37.759 38.460 -0.113 0.000 1.436 258 Y HN 0.014 nan 8.280 nan 0.000 0.576 259 F N 2.989 122.339 119.950 -0.999 0.000 2.259 259 F HA 0.520 5.033 4.527 -0.024 0.000 0.298 259 F C 1.324 176.993 175.800 -0.219 0.000 1.088 259 F CA 0.626 58.208 58.000 -0.696 0.000 1.358 259 F CB -0.219 38.372 39.000 -0.682 0.000 1.040 259 F HN 0.183 nan 8.300 nan 0.000 0.505 260 A N 0.591 123.361 122.820 -0.085 0.000 2.295 260 A HA 0.504 4.809 4.320 -0.024 0.000 0.318 260 A C 0.081 177.585 177.584 -0.134 0.000 1.134 260 A CA -0.685 51.331 52.037 -0.035 0.000 0.827 260 A CB 0.421 19.399 19.000 -0.037 0.000 1.136 260 A HN 0.237 nan 8.150 nan 0.000 0.493 261 R N 1.931 122.277 120.500 -0.257 0.000 2.590 261 R HA 0.130 4.456 4.340 -0.024 0.000 0.274 261 R C -1.384 174.794 176.300 -0.203 0.000 1.061 261 R CA -1.106 54.775 56.100 -0.364 0.000 1.081 261 R CB 0.628 30.631 30.300 -0.495 0.000 0.984 261 R HN 0.589 nan 8.270 nan 0.000 0.448 262 P HA -0.186 nan 4.420 nan 0.000 0.218 262 P C 0.044 177.240 177.300 -0.173 0.000 1.148 262 P CA 1.374 64.405 63.100 -0.115 0.000 0.822 262 P CB 0.128 31.755 31.700 -0.122 0.000 0.784 263 D N -0.987 119.281 120.400 -0.221 0.000 2.352 263 D HA 0.068 4.693 4.640 -0.024 0.000 0.236 263 D C 0.086 176.179 176.300 -0.344 0.000 1.148 263 D CA -0.155 53.691 54.000 -0.255 0.000 0.844 263 D CB -0.413 40.292 40.800 -0.159 0.000 0.933 263 D HN -0.022 nan 8.370 nan 0.000 0.507 264 S N -0.329 115.157 115.700 -0.357 0.000 2.549 264 S HA 0.523 4.979 4.470 -0.024 0.000 0.297 264 S C -0.777 173.544 174.600 -0.465 0.000 1.115 264 S CA -0.683 57.351 58.200 -0.277 0.000 1.059 264 S CB 0.747 63.888 63.200 -0.099 0.000 1.046 264 S HN 0.095 nan 8.310 nan 0.000 0.506 265 F N 2.490 122.439 119.950 -0.002 0.000 2.325 265 F HA 0.486 4.996 4.527 -0.027 0.000 0.369 265 F C -0.066 175.778 175.800 0.073 0.000 1.095 265 F CA -0.506 57.492 58.000 -0.003 0.000 1.082 265 F CB 0.399 39.296 39.000 -0.173 0.000 1.289 265 F HN 0.302 nan 8.300 nan 0.000 0.462 266 I N 3.925 124.667 120.570 0.287 0.000 2.304 266 I HA 0.189 4.344 4.170 -0.024 0.000 0.291 266 I C -0.299 176.035 176.117 0.361 0.000 1.018 266 I CA -0.457 61.007 61.300 0.274 0.000 1.260 266 I CB 0.756 38.829 38.000 0.120 0.000 1.390 266 I HN 0.498 nan 8.210 nan 0.000 0.475 267 D N 6.407 126.980 120.400 0.290 0.000 2.737 267 D HA -0.206 4.419 4.640 -0.024 0.000 0.238 267 D C 0.643 177.085 176.300 0.236 0.000 1.157 267 D CA 0.804 54.957 54.000 0.255 0.000 0.694 267 D CB -0.569 40.380 40.800 0.249 0.000 1.021 267 D HN 0.768 nan 8.370 nan 0.000 0.420 268 K N -1.913 118.623 120.400 0.227 0.000 3.426 268 K HA -0.233 4.072 4.320 -0.024 0.000 0.315 268 K C 0.556 177.270 176.600 0.190 0.000 1.293 268 K CA 1.161 57.547 56.287 0.165 0.000 0.955 268 K CB -0.859 31.710 32.500 0.115 0.000 1.238 268 K HN 0.523 nan 8.250 nan 0.000 0.441 269 I N 0.940 121.658 120.570 0.246 0.000 2.377 269 I HA 0.104 4.259 4.170 -0.024 0.000 0.293 269 I C 0.532 176.788 176.117 0.232 0.000 0.987 269 I CA -0.663 60.741 61.300 0.174 0.000 1.185 269 I CB 1.820 39.812 38.000 -0.014 0.000 1.341 269 I HN -0.021 nan 8.210 nan 0.000 0.455 270 S N 4.556 120.347 115.700 0.151 0.000 2.465 270 S HA 0.216 4.671 4.470 -0.024 0.000 0.279 270 S C 1.038 175.606 174.600 -0.053 0.000 1.201 270 S CA -0.721 57.452 58.200 -0.044 0.000 1.053 270 S CB 1.097 64.326 63.200 0.049 0.000 0.953 270 S HN 0.411 nan 8.310 nan 0.000 0.488 271 V N 6.228 126.108 119.914 -0.058 0.000 2.261 271 V HA -0.143 3.962 4.120 -0.024 0.000 0.246 271 V C 1.957 178.081 176.094 0.051 0.000 1.047 271 V CA 2.116 64.458 62.300 0.069 0.000 1.015 271 V CB -1.324 30.518 31.823 0.032 0.000 0.642 271 V HN 0.989 nan 8.190 nan 0.000 0.446 272 Y N 1.774 121.991 120.300 -0.137 0.000 2.053 272 Y HA -0.306 4.229 4.550 -0.024 0.000 0.277 272 Y C 2.807 178.663 175.900 -0.073 0.000 1.159 272 Y CA 1.760 59.796 58.100 -0.105 0.000 1.125 272 Y CB -0.992 37.392 38.460 -0.127 0.000 0.969 272 Y HN 0.212 nan 8.280 nan 0.000 0.492 273 S N 0.495 116.017 115.700 -0.297 0.000 2.359 273 S HA -0.238 4.217 4.470 -0.024 0.000 0.224 273 S C 2.323 176.791 174.600 -0.220 0.000 1.035 273 S CA 1.387 59.371 58.200 -0.359 0.000 1.018 273 S CB -1.014 62.065 63.200 -0.202 0.000 0.876 273 S HN 0.678 nan 8.310 nan 0.000 0.448 274 A N 2.000 124.734 122.820 -0.142 0.000 1.892 274 A HA -0.204 4.101 4.320 -0.024 0.000 0.218 274 A C 2.155 179.680 177.584 -0.099 0.000 1.188 274 A CA 1.673 53.628 52.037 -0.137 0.000 0.631 274 A CB -0.554 18.347 19.000 -0.164 0.000 0.822 274 A HN 0.487 nan 8.150 nan 0.000 0.447 275 R N -0.790 119.680 120.500 -0.050 0.000 2.092 275 R HA -0.060 4.265 4.340 -0.024 0.000 0.231 275 R C 2.029 178.304 176.300 -0.042 0.000 1.119 275 R CA 1.349 57.442 56.100 -0.012 0.000 0.970 275 R CB -0.662 29.674 30.300 0.059 0.000 0.864 275 R HN 0.408 nan 8.270 nan 0.000 0.440 276 V N 2.249 122.099 119.914 -0.106 0.000 2.332 276 V HA -0.271 3.835 4.120 -0.024 0.000 0.248 276 V C 1.677 177.707 176.094 -0.106 0.000 1.055 276 V CA 1.882 64.105 62.300 -0.129 0.000 1.038 276 V CB -0.593 31.065 31.823 -0.274 0.000 0.651 276 V HN 0.338 nan 8.190 nan 0.000 0.450 277 N N -0.092 118.537 118.700 -0.118 0.000 2.223 277 N HA -0.137 4.589 4.740 -0.024 0.000 0.185 277 N C 1.751 177.213 175.510 -0.080 0.000 1.016 277 N CA 1.511 54.502 53.050 -0.098 0.000 0.863 277 N CB -0.421 38.003 38.487 -0.105 0.000 0.983 277 N HN 0.457 nan 8.380 nan 0.000 0.429 278 M N -0.038 119.518 119.600 -0.074 0.000 2.159 278 M HA -0.034 4.431 4.480 -0.024 0.000 0.263 278 M C 2.208 178.479 176.300 -0.049 0.000 1.063 278 M CA 1.545 56.808 55.300 -0.061 0.000 1.110 278 M CB -0.483 32.088 32.600 -0.047 0.000 1.374 278 M HN 0.185 nan 8.290 nan 0.000 0.411 279 G N -0.254 108.522 108.800 -0.040 0.000 2.418 279 G HA2 -0.188 3.757 3.960 -0.024 0.000 0.217 279 G HA3 -0.188 3.757 3.960 -0.024 0.000 0.217 279 G C 1.442 176.318 174.900 -0.039 0.000 1.158 279 G CA 1.496 46.579 45.100 -0.029 0.000 0.771 279 G HN 0.392 nan 8.290 nan 0.000 0.545 280 T N 1.368 115.892 114.554 -0.050 0.000 2.643 280 T HA -0.084 4.251 4.350 -0.024 0.000 0.264 280 T C 2.377 177.047 174.700 -0.051 0.000 1.045 280 T CA 1.338 63.408 62.100 -0.050 0.000 1.155 280 T CB -0.138 68.696 68.868 -0.057 0.000 0.863 280 T HN 0.129 nan 8.240 nan 0.000 0.420 281 K N 0.897 121.262 120.400 -0.057 0.000 2.009 281 K HA -0.032 4.274 4.320 -0.024 0.000 0.210 281 K C 2.305 178.865 176.600 -0.067 0.000 1.049 281 K CA 0.947 57.198 56.287 -0.060 0.000 0.929 281 K CB -0.964 31.497 32.500 -0.064 0.000 0.714 281 K HN 0.213 nan 8.250 nan 0.000 0.440 282 L N 0.969 122.150 121.223 -0.068 0.000 2.056 282 L HA -0.040 4.285 4.340 -0.024 0.000 0.207 282 L C 2.207 179.024 176.870 -0.088 0.000 1.078 282 L CA 2.107 56.896 54.840 -0.086 0.000 0.749 282 L CB -1.102 40.911 42.059 -0.076 0.000 0.901 282 L HN 0.248 nan 8.230 nan 0.000 0.433 283 G N -1.205 107.560 108.800 -0.059 0.000 2.440 283 G HA2 -0.268 3.678 3.960 -0.024 0.000 0.218 283 G HA3 -0.268 3.678 3.960 -0.024 0.000 0.218 283 G C 1.461 176.330 174.900 -0.051 0.000 1.154 283 G CA 0.866 45.939 45.100 -0.045 0.000 0.767 283 G HN 0.517 nan 8.290 nan 0.000 0.552 284 E N -0.026 120.142 120.200 -0.053 0.000 2.051 284 E HA -0.100 4.235 4.350 -0.024 0.000 0.192 284 E C 2.369 178.930 176.600 -0.065 0.000 0.991 284 E CA 1.065 57.435 56.400 -0.049 0.000 0.799 284 E CB -0.115 29.558 29.700 -0.045 0.000 0.748 284 E HN 0.442 nan 8.360 nan 0.000 0.449 285 K N 1.003 121.350 120.400 -0.088 0.000 2.063 285 K HA -0.175 4.130 4.320 -0.024 0.000 0.208 285 K C 2.064 178.565 176.600 -0.165 0.000 1.048 285 K CA 1.194 57.411 56.287 -0.118 0.000 0.928 285 K CB -0.103 32.316 32.500 -0.135 0.000 0.713 285 K HN 0.080 nan 8.250 nan 0.000 0.442 286 I N 0.931 121.390 120.570 -0.185 0.000 2.226 286 I HA -0.259 3.896 4.170 -0.024 0.000 0.245 286 I C 2.481 178.561 176.117 -0.062 0.000 1.100 286 I CA 1.193 62.365 61.300 -0.213 0.000 1.374 286 I CB -0.353 37.554 38.000 -0.155 0.000 1.057 286 I HN 0.269 nan 8.210 nan 0.000 0.413 287 A N 0.617 123.417 122.820 -0.035 0.000 1.933 287 A HA -0.226 4.079 4.320 -0.024 0.000 0.218 287 A C 2.433 180.019 177.584 0.004 0.000 1.175 287 A CA 1.615 53.653 52.037 0.000 0.000 0.628 287 A CB -0.565 18.431 19.000 -0.007 0.000 0.814 287 A HN 0.343 nan 8.150 nan 0.000 0.444 288 R N -0.263 120.225 120.500 -0.020 0.000 2.064 288 R HA -0.131 4.195 4.340 -0.024 0.000 0.228 288 R C 2.085 178.388 176.300 0.006 0.000 1.144 288 R CA 1.869 57.962 56.100 -0.013 0.000 0.932 288 R CB -0.303 29.979 30.300 -0.030 0.000 0.833 288 R HN 0.628 nan 8.270 nan 0.000 0.429 289 E N -1.052 119.134 120.200 -0.024 0.000 2.112 289 E HA -0.147 4.189 4.350 -0.024 0.000 0.190 289 E C 0.582 177.304 176.600 0.204 0.000 0.979 289 E CA 0.633 57.045 56.400 0.020 0.000 0.814 289 E CB 0.093 29.739 29.700 -0.090 0.000 0.762 289 E HN 0.421 nan 8.360 nan 0.000 0.460 290 W N 1.848 123.112 121.300 -0.060 0.000 3.121 290 W HA 0.219 4.866 4.660 -0.022 0.000 0.441 290 W C 1.129 177.591 176.519 -0.096 0.000 0.878 290 W CA -0.920 56.365 57.345 -0.100 0.000 2.101 290 W CB -0.473 28.890 29.460 -0.163 0.000 1.067 290 W HN 0.180 nan 8.180 nan 0.000 0.834 291 E N 0.397 120.677 120.200 0.134 0.000 2.070 291 E HA -0.233 4.103 4.350 -0.024 0.000 0.197 291 E C 1.262 177.878 176.600 0.027 0.000 1.004 291 E CA 1.918 58.355 56.400 0.062 0.000 0.805 291 E CB 0.321 30.049 29.700 0.047 0.000 0.744 291 E HN 0.001 nan 8.360 nan 0.000 0.451 292 D N 0.098 120.507 120.400 0.015 0.000 2.224 292 D HA -0.039 4.587 4.640 -0.024 0.000 0.205 292 D C 0.323 176.598 176.300 -0.041 0.000 0.965 292 D CA 0.352 54.346 54.000 -0.010 0.000 0.852 292 D CB -0.128 40.669 40.800 -0.005 0.000 0.947 292 D HN 0.139 nan 8.370 nan 0.000 0.494 293 L N 0.375 121.538 121.223 -0.099 0.000 2.380 293 L HA 0.308 4.633 4.340 -0.024 0.000 0.273 293 L C -0.010 176.795 176.870 -0.109 0.000 1.138 293 L CA -0.179 54.574 54.840 -0.146 0.000 0.832 293 L CB 0.543 42.384 42.059 -0.364 0.000 1.124 293 L HN -0.284 nan 8.230 nan 0.000 0.454 294 D N 4.781 125.160 120.400 -0.035 0.000 2.422 294 D HA 0.283 4.909 4.640 -0.024 0.000 0.227 294 D C 0.205 176.525 176.300 0.034 0.000 1.190 294 D CA 0.082 54.081 54.000 -0.002 0.000 0.905 294 D CB 1.024 41.832 40.800 0.013 0.000 1.034 294 D HN 0.680 nan 8.370 nan 0.000 0.507 295 I N -1.281 119.297 120.570 0.014 0.000 2.499 295 I HA 0.267 4.423 4.170 -0.024 0.000 0.296 295 I C 0.212 176.355 176.117 0.043 0.000 0.992 295 I CA -0.422 60.917 61.300 0.065 0.000 1.297 295 I CB 1.367 39.398 38.000 0.052 0.000 1.410 295 I HN -0.095 nan 8.210 nan 0.000 0.507 296 D N 3.675 124.099 120.400 0.040 0.000 2.423 296 D HA 0.228 4.853 4.640 -0.024 0.000 0.208 296 D C 0.055 176.348 176.300 -0.010 0.000 1.068 296 D CA 0.589 54.595 54.000 0.009 0.000 0.860 296 D CB 1.532 42.331 40.800 -0.001 0.000 0.992 296 D HN 0.361 nan 8.370 nan 0.000 0.504 297 V N 0.322 120.229 119.914 -0.011 0.000 3.177 297 V HA 0.268 4.373 4.120 -0.024 0.000 0.287 297 V C -1.827 174.250 176.094 -0.028 0.000 1.465 297 V CA -0.772 61.504 62.300 -0.041 0.000 1.020 297 V CB 2.403 34.155 31.823 -0.119 0.000 1.152 297 V HN -0.245 nan 8.190 nan 0.000 0.448 298 V N 6.496 126.397 119.914 -0.022 0.000 2.398 298 V HA 0.601 4.706 4.120 -0.024 0.000 0.286 298 V C -0.176 175.846 176.094 -0.121 0.000 1.026 298 V CA -0.307 61.995 62.300 0.004 0.000 0.868 298 V CB 1.448 33.327 31.823 0.094 0.000 0.982 298 V HN 0.643 nan 8.190 nan 0.000 0.443 299 I N 7.610 128.114 120.570 -0.110 0.000 2.439 299 I HA 0.403 4.559 4.170 -0.024 0.000 0.285 299 I C -2.409 173.687 176.117 -0.035 0.000 1.021 299 I CA -1.935 59.242 61.300 -0.205 0.000 1.091 299 I CB 2.951 40.783 38.000 -0.278 0.000 1.242 299 I HN 0.437 nan 8.210 nan 0.000 0.439 300 P HA 0.303 nan 4.420 nan 0.000 0.277 300 P C -0.710 176.702 177.300 0.186 0.000 1.240 300 P CA -0.236 62.913 63.100 0.082 0.000 0.798 300 P CB 1.563 33.324 31.700 0.101 0.000 0.979 301 I N 3.293 123.961 120.570 0.163 0.000 2.337 301 I HA 0.238 4.394 4.170 -0.024 0.000 0.285 301 I C -2.142 174.016 176.117 0.067 0.000 1.041 301 I CA -2.765 58.614 61.300 0.133 0.000 1.199 301 I CB 1.289 39.310 38.000 0.036 0.000 1.370 301 I HN 0.091 nan 8.210 nan 0.000 0.470 302 P HA -0.074 nan 4.420 nan 0.000 0.264 302 P C 0.170 177.480 177.300 0.018 0.000 1.173 302 P CA 0.387 63.517 63.100 0.050 0.000 0.761 302 P CB 0.856 32.588 31.700 0.054 0.000 0.794 303 E N 1.036 121.250 120.200 0.023 0.000 2.134 303 E HA -0.039 4.297 4.350 -0.024 0.000 0.194 303 E C 1.836 178.460 176.600 0.040 0.000 0.937 303 E CA 1.095 57.513 56.400 0.029 0.000 0.874 303 E CB -1.091 28.614 29.700 0.009 0.000 0.853 303 E HN 0.403 nan 8.360 nan 0.000 0.471 304 T N 2.167 116.747 114.554 0.043 0.000 2.684 304 T HA -0.194 4.141 4.350 -0.024 0.000 0.267 304 T C 2.042 176.780 174.700 0.063 0.000 1.032 304 T CA 1.973 64.106 62.100 0.054 0.000 1.155 304 T CB -0.400 68.519 68.868 0.085 0.000 0.857 304 T HN 0.022 nan 8.240 nan 0.000 0.457 305 S N 0.547 116.285 115.700 0.063 0.000 2.442 305 S HA -0.130 4.325 4.470 -0.024 0.000 0.236 305 S C 2.461 177.135 174.600 0.123 0.000 1.007 305 S CA 0.829 59.077 58.200 0.080 0.000 0.965 305 S CB -0.867 62.378 63.200 0.075 0.000 0.773 305 S HN 0.641 nan 8.310 nan 0.000 0.504 306 C N 2.415 121.797 119.300 0.137 0.000 2.336 306 C HA -0.181 4.265 4.460 -0.024 0.000 0.275 306 C C 2.501 177.600 174.990 0.181 0.000 1.175 306 C CA 0.888 60.033 59.018 0.212 0.000 1.771 306 C CB -1.267 26.575 27.740 0.169 0.000 2.030 306 C HN 0.601 nan 8.230 nan 0.000 0.442 307 D N 0.329 120.792 120.400 0.106 0.000 2.178 307 D HA -0.061 4.565 4.640 -0.024 0.000 0.201 307 D C 1.950 178.287 176.300 0.061 0.000 0.980 307 D CA 1.146 55.196 54.000 0.083 0.000 0.842 307 D CB -0.317 40.596 40.800 0.189 0.000 0.948 307 D HN 0.548 nan 8.370 nan 0.000 0.472 308 I N 1.453 122.069 120.570 0.076 0.000 2.163 308 I HA -0.218 3.937 4.170 -0.024 0.000 0.240 308 I C 2.670 178.825 176.117 0.063 0.000 1.081 308 I CA 0.920 62.250 61.300 0.050 0.000 1.353 308 I CB -0.339 37.689 38.000 0.047 0.000 1.054 308 I HN -0.096 nan 8.210 nan 0.000 0.407 309 A N 0.869 123.764 122.820 0.126 0.000 1.940 309 A HA -0.228 4.078 4.320 -0.024 0.000 0.219 309 A C 2.269 179.973 177.584 0.201 0.000 1.176 309 A CA 1.527 53.676 52.037 0.186 0.000 0.631 309 A CB -0.822 18.338 19.000 0.267 0.000 0.814 309 A HN 0.391 nan 8.150 nan 0.000 0.446 310 L N -0.038 121.233 121.223 0.081 0.000 2.012 310 L HA -0.184 4.142 4.340 -0.024 0.000 0.210 310 L C 2.274 179.086 176.870 -0.097 0.000 1.073 310 L CA 2.825 57.518 54.840 -0.245 0.000 0.748 310 L CB -0.663 41.109 42.059 -0.478 0.000 0.891 310 L HN 0.485 nan 8.230 nan 0.000 0.431 311 E N -0.109 120.061 120.200 -0.050 0.000 2.077 311 E HA -0.203 4.132 4.350 -0.024 0.000 0.193 311 E C 2.099 178.690 176.600 -0.015 0.000 0.989 311 E CA 1.896 58.272 56.400 -0.039 0.000 0.800 311 E CB -0.385 29.293 29.700 -0.037 0.000 0.746 311 E HN 0.631 nan 8.360 nan 0.000 0.452 312 I N 0.203 120.780 120.570 0.011 0.000 2.315 312 I HA -0.237 3.919 4.170 -0.024 0.000 0.248 312 I C 2.348 178.485 176.117 0.034 0.000 1.117 312 I CA 0.957 62.269 61.300 0.019 0.000 1.404 312 I CB -0.439 37.582 38.000 0.035 0.000 1.071 312 I HN 0.175 nan 8.210 nan 0.000 0.419 313 A N 0.711 123.569 122.820 0.063 0.000 1.902 313 A HA -0.225 4.080 4.320 -0.024 0.000 0.217 313 A C 2.476 180.079 177.584 0.032 0.000 1.181 313 A CA 1.460 53.542 52.037 0.075 0.000 0.623 313 A CB -0.592 18.496 19.000 0.147 0.000 0.818 313 A HN 0.293 nan 8.150 nan 0.000 0.443 314 R N -0.407 120.095 120.500 0.004 0.000 2.070 314 R HA -0.114 4.212 4.340 -0.024 0.000 0.233 314 R C 2.007 178.303 176.300 -0.007 0.000 1.137 314 R CA 1.746 57.839 56.100 -0.013 0.000 0.945 314 R CB -0.366 29.914 30.300 -0.033 0.000 0.845 314 R HN 0.475 nan 8.270 nan 0.000 0.430 315 I N 1.385 121.949 120.570 -0.009 0.000 2.163 315 I HA -0.286 3.869 4.170 -0.024 0.000 0.243 315 I C 2.290 178.406 176.117 -0.002 0.000 1.085 315 I CA 1.421 62.715 61.300 -0.010 0.000 1.347 315 I CB -0.967 37.023 38.000 -0.016 0.000 1.044 315 I HN 0.291 nan 8.210 nan 0.000 0.408 316 L N 0.494 121.722 121.223 0.008 0.000 2.465 316 L HA 0.034 4.360 4.340 -0.024 0.000 0.224 316 L C 1.431 178.309 176.870 0.014 0.000 1.145 316 L CA 0.643 55.492 54.840 0.015 0.000 0.834 316 L CB -0.861 41.215 42.059 0.028 0.000 0.944 316 L HN 0.516 nan 8.230 nan 0.000 0.451 317 G N 0.969 109.776 108.800 0.012 0.000 2.273 317 G HA2 -0.248 3.698 3.960 -0.024 0.000 0.280 317 G HA3 -0.248 3.698 3.960 -0.024 0.000 0.280 317 G C 0.098 175.007 174.900 0.016 0.000 1.047 317 G CA 0.236 45.342 45.100 0.010 0.000 0.869 317 G HN 0.232 nan 8.290 nan 0.000 0.502 318 K N -0.024 120.392 120.400 0.025 0.000 2.340 318 K HA 0.563 4.868 4.320 -0.024 0.000 0.244 318 K C -2.306 174.320 176.600 0.043 0.000 0.973 318 K CA -1.973 54.331 56.287 0.029 0.000 0.828 318 K CB 2.391 34.909 32.500 0.031 0.000 1.226 318 K HN 0.086 nan 8.250 nan 0.000 0.437 319 P HA 0.037 nan 4.420 nan 0.000 0.271 319 P C -1.050 176.307 177.300 0.094 0.000 1.218 319 P CA -0.061 63.071 63.100 0.054 0.000 0.780 319 P CB 0.351 32.061 31.700 0.017 0.000 0.901 320 Y N 3.241 123.521 120.300 -0.035 0.000 2.328 320 Y HA 0.460 4.995 4.550 -0.024 0.000 0.337 320 Y C -0.486 175.381 175.900 -0.056 0.000 0.966 320 Y CA -0.796 57.281 58.100 -0.038 0.000 1.136 320 Y CB 1.124 39.572 38.460 -0.020 0.000 1.170 320 Y HN 0.203 nan 8.280 nan 0.000 0.470 321 R N 4.769 125.037 120.500 -0.387 0.000 2.686 321 R HA 0.213 4.538 4.340 -0.024 0.000 0.286 321 R C -1.136 174.835 176.300 -0.549 0.000 0.969 321 R CA -0.989 54.894 56.100 -0.362 0.000 0.898 321 R CB 1.974 32.112 30.300 -0.270 0.000 1.183 321 R HN 0.830 nan 8.270 nan 0.000 0.456 322 Q N 1.524 121.100 119.800 -0.373 0.000 2.402 322 Q HA 0.182 4.507 4.340 -0.024 0.000 0.238 322 Q C 0.276 176.124 176.000 -0.253 0.000 1.126 322 Q CA 0.046 55.679 55.803 -0.283 0.000 0.904 322 Q CB 0.534 29.206 28.738 -0.110 0.000 1.357 322 Q HN 0.881 nan 8.270 nan 0.000 0.491 323 G N 3.535 112.117 108.800 -0.363 0.000 2.662 323 G HA2 0.033 3.978 3.960 -0.024 0.000 0.212 323 G HA3 0.033 3.978 3.960 -0.024 0.000 0.212 323 G C -0.179 174.570 174.900 -0.251 0.000 1.141 323 G CA 0.016 44.828 45.100 -0.479 0.000 0.797 323 G HN 0.485 nan 8.290 nan 0.000 0.531 324 F N 0.247 120.249 119.950 0.086 0.000 2.507 324 F HA 0.622 5.134 4.527 -0.025 0.000 0.325 324 F C -0.362 175.464 175.800 0.043 0.000 1.116 324 F CA -1.554 56.507 58.000 0.100 0.000 0.930 324 F CB 2.442 41.498 39.000 0.093 0.000 1.146 324 F HN -0.268 nan 8.300 nan 0.000 0.447 325 V N 3.235 123.305 119.914 0.259 0.000 2.448 325 V HA 0.370 4.476 4.120 -0.024 0.000 0.295 325 V C -0.218 175.948 176.094 0.120 0.000 1.025 325 V CA -1.260 61.126 62.300 0.144 0.000 0.859 325 V CB 1.801 33.688 31.823 0.106 0.000 0.988 325 V HN 0.642 nan 8.190 nan 0.000 0.431 326 K N 3.681 124.126 120.400 0.076 0.000 2.249 326 K HA 0.271 4.576 4.320 -0.024 0.000 0.280 326 K C 0.039 176.659 176.600 0.033 0.000 1.033 326 K CA -0.460 55.850 56.287 0.038 0.000 0.946 326 K CB 0.530 33.038 32.500 0.013 0.000 1.005 326 K HN 0.635 nan 8.250 nan 0.000 0.469 327 N N 4.198 122.917 118.700 0.033 0.000 2.402 327 N HA -0.004 4.721 4.740 -0.024 0.000 0.259 327 N C 0.628 176.145 175.510 0.012 0.000 1.167 327 N CA 0.170 53.252 53.050 0.053 0.000 0.949 327 N CB 1.014 39.539 38.487 0.064 0.000 1.212 327 N HN 0.630 nan 8.380 nan 0.000 0.493 328 R N 2.423 122.898 120.500 -0.042 0.000 2.117 328 R HA -0.133 4.193 4.340 -0.024 0.000 0.243 328 R C -0.289 175.827 176.300 -0.305 0.000 1.143 328 R CA 1.436 57.394 56.100 -0.238 0.000 0.968 328 R CB 0.093 30.133 30.300 -0.434 0.000 0.863 328 R HN 0.449 nan 8.270 nan 0.000 0.444 329 Y N 0.667 120.977 120.300 0.017 0.000 2.385 329 Y HA 0.309 4.844 4.550 -0.024 0.000 0.341 329 Y C -0.508 175.400 175.900 0.014 0.000 0.965 329 Y CA -1.188 56.922 58.100 0.017 0.000 1.180 329 Y CB 1.657 40.130 38.460 0.021 0.000 1.139 329 Y HN -0.202 nan 8.280 nan 0.000 0.502 330 V N 1.004 120.992 119.914 0.124 0.000 2.384 330 V HA 0.893 4.999 4.120 -0.024 0.000 0.287 330 V C 0.390 176.521 176.094 0.062 0.000 1.020 330 V CA -0.880 61.463 62.300 0.071 0.000 0.850 330 V CB 0.981 32.819 31.823 0.025 0.000 0.987 330 V HN 0.859 nan 8.190 nan 0.000 0.436 331 G N 3.219 112.055 108.800 0.059 0.000 2.451 331 G HA2 0.519 4.464 3.960 -0.024 0.000 0.303 331 G HA3 0.519 4.464 3.960 -0.024 0.000 0.303 331 G C -0.265 174.618 174.900 -0.028 0.000 1.166 331 G CA -0.988 44.139 45.100 0.045 0.000 0.884 331 G HN 0.955 nan 8.290 nan 0.000 0.514 332 R N -0.570 119.860 120.500 -0.116 0.000 2.694 332 R HA 0.226 4.552 4.340 -0.024 0.000 0.268 332 R C -0.013 176.031 176.300 -0.426 0.000 1.061 332 R CA 0.170 56.068 56.100 -0.336 0.000 1.133 332 R CB 0.243 30.201 30.300 -0.569 0.000 1.020 332 R HN 0.522 nan 8.270 nan 0.000 0.475 333 T N 2.034 116.362 114.554 -0.376 0.000 2.753 333 T HA 0.359 4.695 4.350 -0.024 0.000 0.297 333 T C -0.358 174.166 174.700 -0.293 0.000 0.981 333 T CA -0.667 61.311 62.100 -0.203 0.000 0.956 333 T CB 0.146 68.963 68.868 -0.086 0.000 0.936 333 T HN 0.281 nan 8.240 nan 0.000 0.463 334 F N 3.516 123.465 119.950 -0.002 0.000 2.420 334 F HA 0.386 4.899 4.527 -0.024 0.000 0.352 334 F C 1.140 176.938 175.800 -0.004 0.000 1.108 334 F CA -2.040 55.958 58.000 -0.003 0.000 1.162 334 F CB 0.505 39.504 39.000 -0.002 0.000 1.118 334 F HN 0.588 nan 8.300 nan 0.000 0.510 335 I N 2.520 123.167 120.570 0.128 0.000 2.311 335 I HA 0.263 4.418 4.170 -0.024 0.000 0.297 335 I C -0.557 175.610 176.117 0.083 0.000 1.131 335 I CA -0.069 61.277 61.300 0.077 0.000 1.289 335 I CB -0.094 37.926 38.000 0.034 0.000 1.446 335 I HN 0.389 nan 8.210 nan 0.000 0.524 336 M N 6.619 126.266 119.600 0.079 0.000 2.423 336 M HA 0.441 4.906 4.480 -0.024 0.000 0.335 336 M C -2.268 174.051 176.300 0.032 0.000 1.177 336 M CA -1.888 53.444 55.300 0.053 0.000 1.038 336 M CB 0.935 33.562 32.600 0.045 0.000 1.641 336 M HN 0.221 nan 8.290 nan 0.000 0.455 337 P HA 0.019 nan 4.420 nan 0.000 0.235 337 P C 0.222 177.529 177.300 0.011 0.000 1.080 337 P CA 1.051 64.159 63.100 0.013 0.000 1.096 337 P CB -0.555 31.150 31.700 0.008 0.000 1.085 338 G N 3.292 112.099 108.800 0.012 0.000 2.502 338 G HA2 -0.280 3.665 3.960 -0.024 0.000 0.273 338 G HA3 -0.280 3.665 3.960 -0.024 0.000 0.273 338 G C -0.029 174.878 174.900 0.012 0.000 1.021 338 G CA -0.627 44.478 45.100 0.009 0.000 1.333 338 G HN 0.532 nan 8.290 nan 0.000 0.508 339 Q N 1.677 121.487 119.800 0.016 0.000 3.025 339 Q HA 0.125 4.451 4.340 -0.024 0.000 0.251 339 Q C 1.931 177.939 176.000 0.013 0.000 1.348 339 Q CA -0.027 55.788 55.803 0.019 0.000 0.906 339 Q CB 0.203 28.957 28.738 0.027 0.000 1.764 339 Q HN 0.689 nan 8.270 nan 0.000 0.535 340 Q N 0.171 119.977 119.800 0.010 0.000 2.444 340 Q HA -0.268 4.057 4.340 -0.024 0.000 0.296 340 Q C 0.449 176.453 176.000 0.006 0.000 1.005 340 Q CA 1.536 57.343 55.803 0.006 0.000 0.970 340 Q CB -0.573 28.168 28.738 0.005 0.000 0.957 340 Q HN 0.458 nan 8.270 nan 0.000 0.593 341 L N 1.650 122.877 121.223 0.007 0.000 2.435 341 L HA 0.268 4.593 4.340 -0.024 0.000 0.253 341 L C -0.401 176.474 176.870 0.008 0.000 1.087 341 L CA 0.091 54.934 54.840 0.005 0.000 0.950 341 L CB 0.590 42.651 42.059 0.004 0.000 1.304 341 L HN 0.184 nan 8.230 nan 0.000 0.453 342 R N 1.886 122.392 120.500 0.009 0.000 2.734 342 R HA 0.238 4.563 4.340 -0.024 0.000 0.266 342 R C 0.276 176.581 176.300 0.009 0.000 1.044 342 R CA -0.309 55.798 56.100 0.012 0.000 1.128 342 R CB 0.448 30.754 30.300 0.010 0.000 1.010 342 R HN 0.449 nan 8.270 nan 0.000 0.461 343 R N 2.532 123.039 120.500 0.012 0.000 2.390 343 R HA 0.069 4.395 4.340 -0.024 0.000 0.291 343 R C -0.593 175.709 176.300 0.002 0.000 1.070 343 R CA -0.306 55.799 56.100 0.009 0.000 1.014 343 R CB 0.692 31.001 30.300 0.016 0.000 1.007 343 R HN 0.491 nan 8.270 nan 0.000 0.466 344 K N 2.036 122.434 120.400 -0.003 0.000 2.524 344 K HA -0.090 4.216 4.320 -0.024 0.000 0.279 344 K C 1.125 177.717 176.600 -0.014 0.000 0.993 344 K CA 0.167 56.447 56.287 -0.010 0.000 1.030 344 K CB 0.707 33.198 32.500 -0.015 0.000 0.891 344 K HN 0.624 nan 8.250 nan 0.000 0.488 345 S N 2.488 118.177 115.700 -0.018 0.000 2.370 345 S HA -0.146 4.309 4.470 -0.024 0.000 0.226 345 S C 1.803 176.384 174.600 -0.032 0.000 1.033 345 S CA 1.508 59.694 58.200 -0.023 0.000 1.011 345 S CB -0.001 63.184 63.200 -0.025 0.000 0.852 345 S HN 0.539 nan 8.310 nan 0.000 0.457 346 V N 1.952 121.842 119.914 -0.040 0.000 2.343 346 V HA -0.100 4.005 4.120 -0.024 0.000 0.247 346 V C 2.348 178.410 176.094 -0.055 0.000 1.051 346 V CA 1.978 64.241 62.300 -0.062 0.000 1.036 346 V CB -0.575 31.203 31.823 -0.076 0.000 0.654 346 V HN 0.489 nan 8.190 nan 0.000 0.451 347 R N -0.632 119.849 120.500 -0.032 0.000 2.237 347 R HA -0.096 4.229 4.340 -0.024 0.000 0.219 347 R C 2.459 178.757 176.300 -0.003 0.000 1.080 347 R CA 1.173 57.266 56.100 -0.012 0.000 0.995 347 R CB -0.382 29.917 30.300 -0.001 0.000 0.875 347 R HN 0.519 nan 8.270 nan 0.000 0.462 348 R N 0.980 121.474 120.500 -0.009 0.000 2.081 348 R HA -0.105 4.221 4.340 -0.024 0.000 0.235 348 R C 1.555 177.854 176.300 -0.002 0.000 1.131 348 R CA 1.291 57.391 56.100 -0.001 0.000 0.960 348 R CB 0.218 30.513 30.300 -0.008 0.000 0.856 348 R HN -0.031 nan 8.270 nan 0.000 0.436 349 K N -0.235 120.152 120.400 -0.021 0.000 2.128 349 K HA 0.131 4.436 4.320 -0.024 0.000 0.202 349 K C 0.787 177.371 176.600 -0.027 0.000 1.050 349 K CA 0.767 57.037 56.287 -0.028 0.000 0.966 349 K CB 0.194 32.664 32.500 -0.050 0.000 0.759 349 K HN 0.153 nan 8.250 nan 0.000 0.454 350 L N 0.155 121.352 121.223 -0.044 0.000 2.309 350 L HA 0.403 4.728 4.340 -0.024 0.000 0.261 350 L C -0.684 176.209 176.870 0.039 0.000 1.021 350 L CA -1.154 53.672 54.840 -0.024 0.000 0.823 350 L CB 1.766 43.732 42.059 -0.155 0.000 1.366 350 L HN -0.106 nan 8.230 nan 0.000 0.423 351 N N 0.279 119.054 118.700 0.125 0.000 2.249 351 N HA 0.678 5.404 4.740 -0.024 0.000 0.296 351 N C -1.318 174.359 175.510 0.278 0.000 1.051 351 N CA -0.301 52.839 53.050 0.151 0.000 0.815 351 N CB 2.209 40.760 38.487 0.107 0.000 1.487 351 N HN 0.744 nan 8.380 nan 0.000 0.475 352 A N 2.609 125.575 122.820 0.244 0.000 2.290 352 A HA 0.365 4.671 4.320 -0.024 0.000 0.310 352 A C -0.297 177.380 177.584 0.156 0.000 1.202 352 A CA -0.660 51.519 52.037 0.237 0.000 0.837 352 A CB 0.258 19.289 19.000 0.052 0.000 1.139 352 A HN 0.722 nan 8.150 nan 0.000 0.509 353 N N 2.316 121.128 118.700 0.186 0.000 2.482 353 N HA 0.065 4.790 4.740 -0.024 0.000 0.242 353 N C 1.127 176.742 175.510 0.174 0.000 1.100 353 N CA -0.078 53.042 53.050 0.117 0.000 0.946 353 N CB 0.134 38.644 38.487 0.037 0.000 1.227 353 N HN 0.708 nan 8.380 nan 0.000 0.508 354 R N 2.351 122.927 120.500 0.127 0.000 2.159 354 R HA -0.255 4.071 4.340 -0.024 0.000 0.252 354 R C 1.712 178.087 176.300 0.126 0.000 1.144 354 R CA 2.368 58.543 56.100 0.126 0.000 0.961 354 R CB -0.308 30.025 30.300 0.055 0.000 0.877 354 R HN 0.640 nan 8.270 nan 0.000 0.444 355 A N 0.744 123.598 122.820 0.056 0.000 2.076 355 A HA -0.156 4.149 4.320 -0.024 0.000 0.220 355 A C 1.546 179.105 177.584 -0.041 0.000 1.160 355 A CA 1.381 53.424 52.037 0.009 0.000 0.653 355 A CB -0.161 18.834 19.000 -0.009 0.000 0.801 355 A HN 0.204 nan 8.150 nan 0.000 0.455 356 E N -1.500 118.642 120.200 -0.097 0.000 2.478 356 E HA 0.079 4.414 4.350 -0.024 0.000 0.194 356 E C 0.738 177.040 176.600 -0.497 0.000 1.045 356 E CA 0.458 56.656 56.400 -0.337 0.000 0.868 356 E CB -0.145 29.238 29.700 -0.530 0.000 0.885 356 E HN 0.772 nan 8.360 nan 0.000 0.505 357 F N 0.160 120.039 119.950 -0.119 0.000 2.637 357 F HA 0.231 4.743 4.527 -0.025 0.000 0.284 357 F C 1.015 176.773 175.800 -0.071 0.000 1.105 357 F CA -0.467 57.468 58.000 -0.108 0.000 1.356 357 F CB 0.143 39.069 39.000 -0.123 0.000 1.096 357 F HN -0.325 nan 8.300 nan 0.000 0.616 358 R N 2.757 123.329 120.500 0.121 0.000 2.730 358 R HA -0.148 4.178 4.340 -0.024 0.000 0.327 358 R C -0.232 176.085 176.300 0.029 0.000 0.825 358 R CA 0.937 57.072 56.100 0.058 0.000 1.130 358 R CB -0.622 29.698 30.300 0.033 0.000 0.883 358 R HN 0.318 nan 8.270 nan 0.000 0.407 359 D N 1.488 121.904 120.400 0.026 0.000 2.911 359 D HA -0.172 4.453 4.640 -0.024 0.000 0.227 359 D C -0.685 175.620 176.300 0.008 0.000 1.164 359 D CA 1.415 55.421 54.000 0.011 0.000 0.782 359 D CB -0.256 40.546 40.800 0.004 0.000 1.094 359 D HN 0.494 nan 8.370 nan 0.000 0.425 360 K N 0.782 121.191 120.400 0.015 0.000 2.270 360 K HA 0.347 4.652 4.320 -0.024 0.000 0.255 360 K C -0.019 176.593 176.600 0.019 0.000 0.936 360 K CA -0.833 55.456 56.287 0.004 0.000 0.809 360 K CB 1.202 33.682 32.500 -0.033 0.000 1.131 360 K HN -0.147 nan 8.250 nan 0.000 0.427 361 N N 2.028 120.745 118.700 0.028 0.000 2.402 361 N HA 0.078 4.803 4.740 -0.024 0.000 0.252 361 N C -0.117 175.448 175.510 0.091 0.000 1.118 361 N CA -0.222 52.859 53.050 0.053 0.000 0.945 361 N CB 0.704 39.262 38.487 0.117 0.000 1.147 361 N HN 0.402 nan 8.380 nan 0.000 0.495 362 V N 0.561 120.523 119.914 0.079 0.000 2.713 362 V HA 0.647 4.752 4.120 -0.024 0.000 0.307 362 V C -0.233 175.976 176.094 0.193 0.000 1.052 362 V CA -1.024 61.330 62.300 0.090 0.000 0.967 362 V CB 1.658 33.512 31.823 0.051 0.000 1.019 362 V HN 0.374 nan 8.190 nan 0.000 0.459 363 L N 4.652 125.975 121.223 0.167 0.000 2.316 363 L HA 0.634 4.959 4.340 -0.024 0.000 0.280 363 L C -0.710 176.260 176.870 0.166 0.000 1.006 363 L CA -0.212 54.766 54.840 0.230 0.000 0.836 363 L CB 0.981 43.168 42.059 0.213 0.000 1.221 363 L HN 0.772 nan 8.230 nan 0.000 0.418 364 L N 5.463 126.805 121.223 0.198 0.000 2.357 364 L HA 0.662 4.987 4.340 -0.024 0.000 0.273 364 L C -0.583 176.375 176.870 0.145 0.000 1.080 364 L CA -0.937 54.016 54.840 0.188 0.000 0.803 364 L CB 1.700 43.908 42.059 0.249 0.000 1.174 364 L HN 0.314 nan 8.230 nan 0.000 0.443 365 V N 1.221 121.208 119.914 0.122 0.000 2.444 365 V HA 0.422 4.528 4.120 -0.024 0.000 0.294 365 V C -0.854 175.279 176.094 0.065 0.000 1.022 365 V CA -0.478 61.871 62.300 0.081 0.000 0.850 365 V CB 1.853 33.726 31.823 0.084 0.000 0.992 365 V HN 0.664 nan 8.190 nan 0.000 0.426 366 D N 2.099 122.514 120.400 0.026 0.000 2.575 366 D HA 0.299 4.924 4.640 -0.024 0.000 0.236 366 D C 0.744 177.035 176.300 -0.015 0.000 1.075 366 D CA -0.457 53.546 54.000 0.004 0.000 0.860 366 D CB 2.417 43.209 40.800 -0.014 0.000 1.475 366 D HN 0.652 nan 8.370 nan 0.000 0.474 367 D N 0.657 121.037 120.400 -0.032 0.000 2.144 367 D HA -0.100 4.525 4.640 -0.024 0.000 0.199 367 D C 0.200 176.468 176.300 -0.053 0.000 0.984 367 D CA 0.613 54.585 54.000 -0.047 0.000 0.834 367 D CB 0.115 40.868 40.800 -0.078 0.000 0.955 367 D HN 0.284 nan 8.370 nan 0.000 0.465 368 S N -0.961 114.695 115.700 -0.074 0.000 2.611 368 S HA 0.605 5.061 4.470 -0.024 0.000 0.268 368 S C -1.104 173.516 174.600 0.032 0.000 1.156 368 S CA -1.081 57.128 58.200 0.015 0.000 0.817 368 S CB 1.532 64.718 63.200 -0.023 0.000 1.122 368 S HN 0.136 nan 8.310 nan 0.000 0.466 369 I N 2.071 122.725 120.570 0.140 0.000 2.439 369 I HA 0.385 4.540 4.170 -0.024 0.000 0.283 369 I C 0.030 176.240 176.117 0.154 0.000 1.023 369 I CA -0.612 60.769 61.300 0.135 0.000 1.100 369 I CB 1.794 39.913 38.000 0.199 0.000 1.238 369 I HN 0.589 nan 8.210 nan 0.000 0.445 370 V N 5.543 125.513 119.914 0.093 0.000 2.695 370 V HA 0.121 4.226 4.120 -0.024 0.000 0.230 370 V C 2.018 178.147 176.094 0.059 0.000 1.110 370 V CA 0.680 63.029 62.300 0.082 0.000 1.159 370 V CB -0.273 31.593 31.823 0.072 0.000 0.875 370 V HN 0.675 nan 8.190 nan 0.000 0.502 371 R N -0.081 120.444 120.500 0.041 0.000 2.080 371 R HA 0.219 4.544 4.340 -0.024 0.000 0.222 371 R C 1.828 178.148 176.300 0.034 0.000 1.107 371 R CA 1.150 57.267 56.100 0.027 0.000 0.980 371 R CB -0.199 30.109 30.300 0.014 0.000 0.879 371 R HN 0.694 nan 8.270 nan 0.000 0.439 372 G N -0.536 108.285 108.800 0.035 0.000 2.258 372 G HA2 -0.295 3.650 3.960 -0.024 0.000 0.233 372 G HA3 -0.295 3.650 3.960 -0.024 0.000 0.233 372 G C 1.059 175.970 174.900 0.018 0.000 1.006 372 G CA 0.591 45.714 45.100 0.038 0.000 0.620 372 G HN 0.343 nan 8.290 nan 0.000 0.511 373 T N 1.534 116.093 114.554 0.008 0.000 2.746 373 T HA -0.071 4.265 4.350 -0.024 0.000 0.267 373 T C 2.548 177.240 174.700 -0.014 0.000 1.039 373 T CA 2.482 64.580 62.100 -0.003 0.000 1.142 373 T CB -0.617 68.247 68.868 -0.007 0.000 0.866 373 T HN 0.570 nan 8.240 nan 0.000 0.444 374 T N 2.216 116.760 114.554 -0.017 0.000 2.674 374 T HA -0.122 4.214 4.350 -0.024 0.000 0.265 374 T C 2.434 177.109 174.700 -0.043 0.000 1.039 374 T CA 1.522 63.601 62.100 -0.035 0.000 1.150 374 T CB -0.657 68.190 68.868 -0.034 0.000 0.864 374 T HN 0.320 nan 8.240 nan 0.000 0.427 375 S N 1.145 116.830 115.700 -0.023 0.000 2.359 375 S HA -0.206 4.249 4.470 -0.024 0.000 0.223 375 S C 2.058 176.649 174.600 -0.016 0.000 1.039 375 S CA 1.485 59.674 58.200 -0.017 0.000 1.042 375 S CB -0.485 62.720 63.200 0.009 0.000 0.915 375 S HN 0.610 nan 8.310 nan 0.000 0.439 376 E N 0.877 121.073 120.200 -0.007 0.000 2.097 376 E HA -0.265 4.070 4.350 -0.024 0.000 0.196 376 E C 2.143 178.729 176.600 -0.023 0.000 1.000 376 E CA 1.374 57.770 56.400 -0.008 0.000 0.804 376 E CB -0.109 29.588 29.700 -0.004 0.000 0.740 376 E HN 0.604 nan 8.360 nan 0.000 0.454 377 Q N -0.107 119.671 119.800 -0.035 0.000 2.123 377 Q HA -0.073 4.253 4.340 -0.024 0.000 0.199 377 Q C 2.351 178.309 176.000 -0.069 0.000 0.966 377 Q CA 1.104 56.878 55.803 -0.049 0.000 0.845 377 Q CB 0.025 28.731 28.738 -0.053 0.000 0.907 377 Q HN 0.395 nan 8.270 nan 0.000 0.439 378 I N 0.549 121.064 120.570 -0.092 0.000 2.226 378 I HA -0.289 3.867 4.170 -0.024 0.000 0.245 378 I C 2.113 178.217 176.117 -0.022 0.000 1.100 378 I CA 1.142 62.356 61.300 -0.143 0.000 1.374 378 I CB -0.282 37.592 38.000 -0.210 0.000 1.057 378 I HN 0.211 nan 8.210 nan 0.000 0.413 379 I N 0.650 121.219 120.570 -0.002 0.000 2.142 379 I HA -0.319 3.837 4.170 -0.024 0.000 0.240 379 I C 2.663 178.771 176.117 -0.014 0.000 1.078 379 I CA 1.617 62.928 61.300 0.019 0.000 1.343 379 I CB -0.466 37.536 38.000 0.005 0.000 1.046 379 I HN 0.283 nan 8.210 nan 0.000 0.405 380 E N 0.967 121.149 120.200 -0.030 0.000 2.097 380 E HA -0.308 4.028 4.350 -0.024 0.000 0.196 380 E C 2.320 178.883 176.600 -0.061 0.000 1.000 380 E CA 1.575 57.949 56.400 -0.043 0.000 0.804 380 E CB -0.092 29.585 29.700 -0.038 0.000 0.740 380 E HN 0.393 nan 8.360 nan 0.000 0.454 381 M N -0.022 119.544 119.600 -0.058 0.000 2.117 381 M HA -0.152 4.313 4.480 -0.024 0.000 0.262 381 M C 2.189 178.382 176.300 -0.179 0.000 1.065 381 M CA 1.730 56.986 55.300 -0.073 0.000 1.114 381 M CB -0.051 32.533 32.600 -0.027 0.000 1.361 381 M HN 0.232 nan 8.290 nan 0.000 0.408 382 A N 0.872 123.587 122.820 -0.176 0.000 1.902 382 A HA -0.186 4.119 4.320 -0.024 0.000 0.217 382 A C 2.042 179.453 177.584 -0.289 0.000 1.181 382 A CA 1.747 53.518 52.037 -0.442 0.000 0.623 382 A CB -0.658 18.283 19.000 -0.098 0.000 0.818 382 A HN 0.613 nan 8.150 nan 0.000 0.443 383 R N -0.262 120.154 120.500 -0.139 0.000 2.092 383 R HA -0.105 4.221 4.340 -0.024 0.000 0.231 383 R C 1.984 178.226 176.300 -0.097 0.000 1.119 383 R CA 1.375 57.419 56.100 -0.093 0.000 0.970 383 R CB -0.413 29.846 30.300 -0.068 0.000 0.864 383 R HN 0.649 nan 8.270 nan 0.000 0.440 384 E N 1.090 121.223 120.200 -0.112 0.000 2.110 384 E HA -0.143 4.192 4.350 -0.024 0.000 0.193 384 E C 1.907 178.444 176.600 -0.105 0.000 0.988 384 E CA 1.155 57.500 56.400 -0.092 0.000 0.804 384 E CB -0.069 29.580 29.700 -0.085 0.000 0.745 384 E HN 0.377 nan 8.360 nan 0.000 0.458 385 A N -0.008 122.696 122.820 -0.193 0.000 2.209 385 A HA 0.107 4.412 4.320 -0.024 0.000 0.212 385 A C 1.650 179.207 177.584 -0.046 0.000 1.158 385 A CA 1.105 53.032 52.037 -0.184 0.000 0.742 385 A CB -0.238 18.454 19.000 -0.512 0.000 0.790 385 A HN 0.375 nan 8.150 nan 0.000 0.472 386 G N -2.647 106.129 108.800 -0.040 0.000 2.143 386 G HA2 0.195 4.140 3.960 -0.024 0.000 0.175 386 G HA3 0.195 4.140 3.960 -0.024 0.000 0.175 386 G C 0.227 175.151 174.900 0.039 0.000 1.004 386 G CA 0.047 45.153 45.100 0.010 0.000 0.671 386 G HN 1.483 nan 8.290 nan 0.000 0.512 387 A N 0.243 123.090 122.820 0.044 0.000 2.409 387 A HA 0.714 5.020 4.320 -0.024 0.000 0.262 387 A C 1.292 178.873 177.584 -0.004 0.000 1.113 387 A CA 0.741 52.819 52.037 0.068 0.000 0.790 387 A CB 0.503 19.582 19.000 0.132 0.000 1.046 387 A HN 0.323 nan 8.150 nan 0.000 0.496 388 K N 1.412 121.803 120.400 -0.015 0.000 1.974 388 K HA 0.008 4.314 4.320 -0.024 0.000 0.211 388 K C 0.088 176.626 176.600 -0.103 0.000 1.039 388 K CA 0.858 57.117 56.287 -0.046 0.000 0.947 388 K CB -0.158 32.323 32.500 -0.032 0.000 0.735 388 K HN 0.506 nan 8.250 nan 0.000 0.441 389 K N 1.805 122.117 120.400 -0.147 0.000 2.185 389 K HA 0.320 4.625 4.320 -0.024 0.000 0.269 389 K C -0.790 175.565 176.600 -0.409 0.000 0.987 389 K CA -0.397 55.674 56.287 -0.359 0.000 0.865 389 K CB 2.109 34.333 32.500 -0.460 0.000 1.090 389 K HN -0.111 nan 8.250 nan 0.000 0.450 390 V N 4.746 124.373 119.914 -0.478 0.000 2.376 390 V HA 0.318 4.423 4.120 -0.024 0.000 0.287 390 V C -1.146 174.733 176.094 -0.358 0.000 1.015 390 V CA -0.919 61.219 62.300 -0.269 0.000 0.834 390 V CB 0.488 32.252 31.823 -0.097 0.000 1.001 390 V HN 0.543 nan 8.190 nan 0.000 0.428 391 Y N 4.625 124.928 120.300 0.004 0.000 2.446 391 Y HA 0.767 5.302 4.550 -0.024 0.000 0.338 391 Y C -0.196 175.781 175.900 0.128 0.000 1.055 391 Y CA -1.068 57.032 58.100 -0.001 0.000 1.101 391 Y CB 1.922 40.314 38.460 -0.114 0.000 1.221 391 Y HN 0.537 nan 8.280 nan 0.000 0.460 392 L N 2.423 123.852 121.223 0.344 0.000 2.365 392 L HA 0.951 5.276 4.340 -0.024 0.000 0.273 392 L C -1.044 175.938 176.870 0.187 0.000 1.000 392 L CA -0.735 54.234 54.840 0.216 0.000 0.819 392 L CB 1.591 43.706 42.059 0.094 0.000 1.284 392 L HN 0.691 nan 8.230 nan 0.000 0.418 393 A N 2.799 125.658 122.820 0.065 0.000 2.356 393 A HA 0.735 5.040 4.320 -0.024 0.000 0.310 393 A C -0.975 176.531 177.584 -0.132 0.000 1.075 393 A CA -0.437 51.551 52.037 -0.081 0.000 0.746 393 A CB 1.499 20.471 19.000 -0.046 0.000 1.221 393 A HN 0.698 nan 8.150 nan 0.000 0.443 394 S N 1.724 117.273 115.700 -0.252 0.000 2.437 394 S HA 0.518 4.973 4.470 -0.024 0.000 0.305 394 S C 1.113 175.679 174.600 -0.056 0.000 1.109 394 S CA 0.072 58.173 58.200 -0.165 0.000 1.099 394 S CB 1.143 64.185 63.200 -0.264 0.000 1.004 394 S HN 1.581 nan 8.310 nan 0.000 0.475 395 A N 4.182 126.994 122.820 -0.015 0.000 2.067 395 A HA 0.434 4.739 4.320 -0.024 0.000 0.219 395 A C 1.135 178.732 177.584 0.023 0.000 1.158 395 A CA 1.086 53.121 52.037 -0.003 0.000 0.661 395 A CB -0.543 18.460 19.000 0.004 0.000 0.801 395 A HN 1.129 nan 8.150 nan 0.000 0.452 396 A N -0.378 122.496 122.820 0.090 0.000 2.320 396 A HA 0.692 4.997 4.320 -0.024 0.000 0.334 396 A C -2.811 174.918 177.584 0.243 0.000 1.147 396 A CA -1.957 50.173 52.037 0.155 0.000 0.820 396 A CB 0.630 19.827 19.000 0.328 0.000 1.218 396 A HN 0.123 nan 8.150 nan 0.000 0.482 397 P HA 0.241 nan 4.420 nan 0.000 0.273 397 P C -0.697 176.789 177.300 0.310 0.000 1.250 397 P CA -0.253 62.896 63.100 0.081 0.000 0.793 397 P CB 0.326 31.855 31.700 -0.285 0.000 1.011 398 E N 0.349 120.520 120.200 -0.048 0.000 2.558 398 E HA -0.008 4.328 4.350 -0.024 0.000 0.255 398 E C -0.232 176.465 176.600 0.162 0.000 0.968 398 E CA 0.719 56.977 56.400 -0.236 0.000 0.939 398 E CB -0.548 28.821 29.700 -0.552 0.000 0.921 398 E HN 0.262 nan 8.360 nan 0.000 0.477 399 I N 4.645 125.312 120.570 0.161 0.000 2.308 399 I HA 0.111 4.267 4.170 -0.024 0.000 0.293 399 I C 1.311 177.402 176.117 -0.044 0.000 1.078 399 I CA -0.008 61.337 61.300 0.075 0.000 1.292 399 I CB 0.481 38.538 38.000 0.095 0.000 1.423 399 I HN 0.470 nan 8.210 nan 0.000 0.493 400 R N 4.259 124.685 120.500 -0.123 0.000 2.287 400 R HA 0.275 4.601 4.340 -0.024 0.000 0.197 400 R C -0.415 175.546 176.300 -0.566 0.000 0.900 400 R CA 0.406 56.278 56.100 -0.380 0.000 1.052 400 R CB 0.515 30.441 30.300 -0.623 0.000 1.117 400 R HN 0.326 nan 8.270 nan 0.000 0.568 401 F N 1.769 121.723 119.950 0.007 0.000 2.546 401 F HA 0.438 4.952 4.527 -0.022 0.000 0.320 401 F C -2.129 173.641 175.800 -0.050 0.000 1.076 401 F CA -3.110 54.913 58.000 0.038 0.000 0.928 401 F CB 1.402 40.440 39.000 0.063 0.000 1.189 401 F HN -0.227 nan 8.300 nan 0.000 0.465 402 P HA 0.009 nan 4.420 nan 0.000 0.274 402 P C -1.004 176.328 177.300 0.053 0.000 1.231 402 P CA -0.299 62.828 63.100 0.044 0.000 0.790 402 P CB 0.946 32.659 31.700 0.021 0.000 0.951 403 N N 1.369 120.029 118.700 -0.066 0.000 2.479 403 N HA 0.189 4.914 4.740 -0.024 0.000 0.285 403 N C 0.272 175.734 175.510 -0.079 0.000 1.075 403 N CA -0.326 52.664 53.050 -0.099 0.000 0.967 403 N CB 1.022 39.389 38.487 -0.200 0.000 1.137 403 N HN 0.203 nan 8.380 nan 0.000 0.472 404 V N 1.532 121.337 119.914 -0.182 0.000 3.078 404 V HA 0.343 4.448 4.120 -0.024 0.000 0.344 404 V C -0.364 175.580 176.094 -0.250 0.000 1.409 404 V CA -0.213 61.977 62.300 -0.183 0.000 1.146 404 V CB -0.926 30.833 31.823 -0.106 0.000 1.126 404 V HN 0.507 nan 8.190 nan 0.000 0.513 405 Y N 1.381 121.740 120.300 0.099 0.000 2.430 405 Y HA 0.748 5.288 4.550 -0.017 0.000 0.248 405 Y C 1.950 177.867 175.900 0.029 0.000 1.108 405 Y CA 0.028 58.176 58.100 0.081 0.000 1.264 405 Y CB 1.267 39.761 38.460 0.056 0.000 1.172 405 Y HN 0.416 nan 8.280 nan 0.000 0.520 406 G N -1.072 107.776 108.800 0.081 0.000 3.942 406 G HA2 -0.006 3.940 3.960 -0.024 0.000 0.219 406 G HA3 -0.006 3.940 3.960 -0.024 0.000 0.219 406 G C -0.336 174.473 174.900 -0.152 0.000 0.869 406 G CA -0.471 44.615 45.100 -0.022 0.000 0.851 406 G HN -0.049 nan 8.290 nan 0.000 0.560 407 I N 2.731 123.188 120.570 -0.189 0.000 2.315 407 I HA 0.314 4.470 4.170 -0.024 0.000 0.291 407 I C -0.358 175.705 176.117 -0.091 0.000 1.006 407 I CA -1.105 60.024 61.300 -0.286 0.000 1.265 407 I CB 0.920 38.750 38.000 -0.283 0.000 1.387 407 I HN 0.153 nan 8.210 nan 0.000 0.475 408 D N 8.035 128.454 120.400 0.031 0.000 2.358 408 D HA 0.265 4.891 4.640 -0.024 0.000 0.258 408 D C -0.519 175.870 176.300 0.148 0.000 1.223 408 D CA 0.248 54.349 54.000 0.168 0.000 0.886 408 D CB 0.595 41.630 40.800 0.393 0.000 1.120 408 D HN 0.232 nan 8.370 nan 0.000 0.482 409 M N 4.230 123.865 119.600 0.059 0.000 2.572 409 M HA 0.399 4.865 4.480 -0.024 0.000 0.299 409 M C -2.359 173.944 176.300 0.004 0.000 1.205 409 M CA -1.912 53.408 55.300 0.035 0.000 0.876 409 M CB 1.856 34.438 32.600 -0.030 0.000 1.728 409 M HN 0.294 nan 8.290 nan 0.000 0.458 410 P HA 0.200 nan 4.420 nan 0.000 0.274 410 P C -0.368 176.897 177.300 -0.059 0.000 1.246 410 P CA -0.249 62.834 63.100 -0.029 0.000 0.795 410 P CB 0.298 31.986 31.700 -0.021 0.000 1.006 411 S N -0.198 115.454 115.700 -0.081 0.000 2.576 411 S HA 0.180 4.635 4.470 -0.024 0.000 0.272 411 S C 1.600 176.109 174.600 -0.152 0.000 1.352 411 S CA -0.020 58.115 58.200 -0.108 0.000 1.021 411 S CB 0.098 63.229 63.200 -0.115 0.000 0.887 411 S HN 0.599 nan 8.310 nan 0.000 0.542 412 A N 2.173 124.873 122.820 -0.200 0.000 1.940 412 A HA -0.176 4.129 4.320 -0.024 0.000 0.221 412 A C 2.410 179.624 177.584 -0.618 0.000 1.190 412 A CA 2.537 54.326 52.037 -0.413 0.000 0.647 412 A CB -2.198 16.528 19.000 -0.456 0.000 0.821 412 A HN 1.250 nan 8.150 nan 0.000 0.457 413 T N -2.043 112.259 114.554 -0.421 0.000 2.962 413 T HA -0.077 4.259 4.350 -0.024 0.000 0.270 413 T C 1.415 176.027 174.700 -0.146 0.000 1.088 413 T CA 1.450 63.384 62.100 -0.276 0.000 1.127 413 T CB -0.279 68.494 68.868 -0.158 0.000 0.883 413 T HN 0.703 nan 8.240 nan 0.000 0.493 414 E N 0.817 120.941 120.200 -0.128 0.000 2.250 414 E HA 0.194 4.530 4.350 -0.024 0.000 0.192 414 E C 0.197 176.770 176.600 -0.045 0.000 0.986 414 E CA -0.076 56.283 56.400 -0.068 0.000 0.849 414 E CB -0.067 29.598 29.700 -0.058 0.000 0.797 414 E HN 0.509 nan 8.360 nan 0.000 0.482 415 L N 2.442 123.627 121.223 -0.063 0.000 2.530 415 L HA 0.045 4.370 4.340 -0.024 0.000 0.273 415 L C 1.497 178.376 176.870 0.015 0.000 1.141 415 L CA -0.065 54.762 54.840 -0.021 0.000 0.905 415 L CB 0.425 42.459 42.059 -0.042 0.000 1.202 415 L HN 0.156 nan 8.230 nan 0.000 0.473 416 I N 2.853 123.443 120.570 0.033 0.000 2.335 416 I HA -0.308 3.848 4.170 -0.024 0.000 0.251 416 I C 2.377 178.521 176.117 0.045 0.000 1.129 416 I CA 1.557 62.885 61.300 0.047 0.000 1.402 416 I CB 0.302 38.341 38.000 0.065 0.000 1.069 416 I HN 0.856 nan 8.210 nan 0.000 0.424 417 A N -0.752 122.086 122.820 0.030 0.000 2.119 417 A HA -0.190 4.116 4.320 -0.024 0.000 0.217 417 A C 1.376 178.909 177.584 -0.086 0.000 1.153 417 A CA 0.348 52.361 52.037 -0.040 0.000 0.692 417 A CB -0.749 18.196 19.000 -0.092 0.000 0.799 417 A HN 0.583 nan 8.150 nan 0.000 0.458 418 H N 0.400 119.373 119.070 -0.162 0.000 3.145 418 H HA 0.268 4.809 4.556 -0.025 0.000 0.263 418 H C 1.214 176.455 175.328 -0.146 0.000 1.057 418 H CA 1.017 56.929 56.048 -0.227 0.000 1.477 418 H CB -0.359 29.267 29.762 -0.227 0.000 1.529 418 H HN 0.538 nan 8.280 nan 0.000 0.508 419 G N 5.008 113.550 108.800 -0.430 0.000 2.147 419 G HA2 -0.228 3.717 3.960 -0.024 0.000 0.244 419 G HA3 -0.228 3.717 3.960 -0.024 0.000 0.244 419 G C 0.051 174.888 174.900 -0.106 0.000 1.005 419 G CA 0.130 45.076 45.100 -0.257 0.000 0.713 419 G HN 0.675 nan 8.290 nan 0.000 0.515 420 R N -0.565 119.879 120.500 -0.094 0.000 2.771 420 R HA 0.542 4.868 4.340 -0.024 0.000 0.274 420 R C -0.803 175.469 176.300 -0.047 0.000 0.987 420 R CA -1.031 55.044 56.100 -0.042 0.000 0.908 420 R CB 1.428 31.725 30.300 -0.005 0.000 1.213 420 R HN 0.145 nan 8.270 nan 0.000 0.468 421 E N 1.120 121.313 120.200 -0.011 0.000 2.248 421 E HA 0.102 4.437 4.350 -0.024 0.000 0.272 421 E C 1.193 177.821 176.600 0.047 0.000 1.008 421 E CA -0.358 56.042 56.400 0.001 0.000 0.856 421 E CB 1.811 31.522 29.700 0.017 0.000 1.120 421 E HN 0.294 nan 8.360 nan 0.000 0.397 422 V N 1.687 121.644 119.914 0.071 0.000 2.277 422 V HA -0.347 3.758 4.120 -0.024 0.000 0.253 422 V C 1.895 178.110 176.094 0.201 0.000 1.067 422 V CA 2.555 64.977 62.300 0.202 0.000 1.047 422 V CB -0.543 31.432 31.823 0.253 0.000 0.649 422 V HN 0.731 nan 8.190 nan 0.000 0.447 423 D N -0.653 119.833 120.400 0.143 0.000 2.178 423 D HA -0.156 4.469 4.640 -0.024 0.000 0.202 423 D C 2.129 178.490 176.300 0.101 0.000 0.974 423 D CA 1.380 55.456 54.000 0.125 0.000 0.841 423 D CB -0.019 40.840 40.800 0.098 0.000 0.953 423 D HN 0.622 nan 8.370 nan 0.000 0.478 424 E N -0.176 120.074 120.200 0.084 0.000 2.028 424 E HA -0.115 4.220 4.350 -0.024 0.000 0.191 424 E C 2.369 179.018 176.600 0.081 0.000 0.988 424 E CA 0.809 57.249 56.400 0.067 0.000 0.799 424 E CB -0.081 29.647 29.700 0.048 0.000 0.755 424 E HN 0.382 nan 8.360 nan 0.000 0.447 425 I N 1.142 121.776 120.570 0.106 0.000 2.194 425 I HA -0.339 3.817 4.170 -0.024 0.000 0.246 425 I C 2.765 178.961 176.117 0.131 0.000 1.093 425 I CA 1.223 62.603 61.300 0.133 0.000 1.355 425 I CB -0.396 37.730 38.000 0.210 0.000 1.046 425 I HN 0.084 nan 8.210 nan 0.000 0.413 426 R N 1.068 121.656 120.500 0.146 0.000 2.091 426 R HA -0.221 4.105 4.340 -0.024 0.000 0.238 426 R C 2.261 178.608 176.300 0.078 0.000 1.136 426 R CA 1.765 57.939 56.100 0.124 0.000 0.959 426 R CB -0.152 30.236 30.300 0.146 0.000 0.856 426 R HN 0.475 nan 8.270 nan 0.000 0.437 427 Q N 0.010 119.851 119.800 0.068 0.000 2.119 427 Q HA -0.103 4.223 4.340 -0.024 0.000 0.201 427 Q C 2.220 178.241 176.000 0.036 0.000 0.972 427 Q CA 1.489 57.318 55.803 0.044 0.000 0.847 427 Q CB -0.023 28.739 28.738 0.040 0.000 0.903 427 Q HN 0.430 nan 8.270 nan 0.000 0.433 428 I N 1.055 121.651 120.570 0.044 0.000 2.286 428 I HA -0.234 3.922 4.170 -0.024 0.000 0.248 428 I C 2.225 178.361 176.117 0.031 0.000 1.115 428 I CA 1.100 62.421 61.300 0.036 0.000 1.392 428 I CB -0.241 37.784 38.000 0.043 0.000 1.065 428 I HN 0.284 nan 8.210 nan 0.000 0.418 429 I N -1.861 118.733 120.570 0.040 0.000 3.793 429 I HA 0.351 4.506 4.170 -0.024 0.000 0.315 429 I C 1.435 177.561 176.117 0.016 0.000 1.275 429 I CA 0.567 61.885 61.300 0.030 0.000 1.214 429 I CB -0.336 37.689 38.000 0.041 0.000 1.018 429 I HN 0.267 nan 8.210 nan 0.000 0.439 430 G N 1.843 110.651 108.800 0.014 0.000 2.179 430 G HA2 -0.255 3.691 3.960 -0.024 0.000 0.257 430 G HA3 -0.255 3.691 3.960 -0.024 0.000 0.257 430 G C 0.369 175.259 174.900 -0.017 0.000 1.010 430 G CA 0.160 45.258 45.100 -0.004 0.000 0.736 430 G HN 0.942 nan 8.290 nan 0.000 0.513 431 A N -0.207 122.615 122.820 0.002 0.000 2.401 431 A HA 0.568 4.874 4.320 -0.024 0.000 0.259 431 A C 1.187 178.745 177.584 -0.043 0.000 1.103 431 A CA 0.455 52.485 52.037 -0.010 0.000 0.789 431 A CB 0.394 19.425 19.000 0.051 0.000 1.035 431 A HN 0.275 nan 8.150 nan 0.000 0.491 432 D N 1.456 121.760 120.400 -0.160 0.000 2.264 432 D HA 0.049 4.674 4.640 -0.024 0.000 0.208 432 D C 0.803 177.070 176.300 -0.055 0.000 0.966 432 D CA 1.692 55.571 54.000 -0.201 0.000 0.864 432 D CB 0.311 40.821 40.800 -0.483 0.000 0.933 432 D HN 0.702 nan 8.370 nan 0.000 0.499 433 G N 0.510 109.342 108.800 0.053 0.000 2.768 433 G HA2 0.440 4.385 3.960 -0.024 0.000 0.297 433 G HA3 0.440 4.385 3.960 -0.024 0.000 0.297 433 G C -2.002 173.116 174.900 0.363 0.000 1.430 433 G CA -0.542 44.634 45.100 0.127 0.000 1.030 433 G HN 0.032 nan 8.290 nan 0.000 0.553 434 L N 1.813 123.363 121.223 0.545 0.000 2.354 434 L HA 0.968 5.293 4.340 -0.024 0.000 0.264 434 L C -1.008 176.099 176.870 0.394 0.000 1.008 434 L CA -1.233 53.866 54.840 0.432 0.000 0.819 434 L CB 2.030 44.212 42.059 0.205 0.000 1.339 434 L HN 0.666 nan 8.230 nan 0.000 0.420 435 I N 2.384 122.906 120.570 -0.080 0.000 2.743 435 I HA 0.466 4.622 4.170 -0.024 0.000 0.292 435 I C -1.736 174.157 176.117 -0.373 0.000 1.343 435 I CA -0.244 60.885 61.300 -0.286 0.000 1.038 435 I CB 1.557 38.997 38.000 -0.933 0.000 1.311 435 I HN 0.534 nan 8.210 nan 0.000 0.426 436 F N 4.095 123.979 119.950 -0.109 0.000 2.523 436 F HA 0.522 5.034 4.527 -0.025 0.000 0.329 436 F C 0.149 175.887 175.800 -0.103 0.000 1.061 436 F CA -0.617 57.342 58.000 -0.069 0.000 0.967 436 F CB 1.286 40.277 39.000 -0.016 0.000 1.218 436 F HN 0.379 nan 8.300 nan 0.000 0.480 437 Q N 1.854 121.724 119.800 0.115 0.000 2.313 437 Q HA 0.104 4.429 4.340 -0.024 0.000 0.266 437 Q C -0.926 175.070 176.000 -0.008 0.000 0.989 437 Q CA 0.018 55.824 55.803 0.004 0.000 0.890 437 Q CB 0.317 29.039 28.738 -0.027 0.000 1.200 437 Q HN 0.379 nan 8.270 nan 0.000 0.396 438 D N 3.540 123.917 120.400 -0.039 0.000 2.372 438 D HA -0.052 4.573 4.640 -0.024 0.000 0.243 438 D C 0.888 177.133 176.300 -0.093 0.000 1.121 438 D CA -0.093 53.877 54.000 -0.050 0.000 0.898 438 D CB 1.089 41.863 40.800 -0.043 0.000 1.202 438 D HN 0.612 nan 8.370 nan 0.000 0.428 439 L N 3.882 125.041 121.223 -0.107 0.000 2.046 439 L HA -0.229 4.096 4.340 -0.024 0.000 0.208 439 L C 1.983 178.794 176.870 -0.099 0.000 1.077 439 L CA 1.627 56.373 54.840 -0.155 0.000 0.747 439 L CB -0.576 41.415 42.059 -0.114 0.000 0.896 439 L HN 0.454 nan 8.230 nan 0.000 0.432 440 N N -1.265 117.404 118.700 -0.052 0.000 2.166 440 N HA -0.222 4.504 4.740 -0.024 0.000 0.186 440 N C 1.339 176.826 175.510 -0.038 0.000 1.019 440 N CA 1.712 54.746 53.050 -0.027 0.000 0.856 440 N CB -0.817 37.660 38.487 -0.015 0.000 0.993 440 N HN 0.355 nan 8.380 nan 0.000 0.426 441 D N 1.076 121.442 120.400 -0.057 0.000 2.078 441 D HA -0.091 4.535 4.640 -0.024 0.000 0.193 441 D C 2.123 178.372 176.300 -0.084 0.000 0.990 441 D CA 0.544 54.506 54.000 -0.063 0.000 0.827 441 D CB -0.547 40.212 40.800 -0.067 0.000 0.975 441 D HN 0.188 nan 8.370 nan 0.000 0.451 442 L N 0.969 122.122 121.223 -0.117 0.000 2.021 442 L HA -0.185 4.141 4.340 -0.024 0.000 0.215 442 L C 2.120 178.885 176.870 -0.175 0.000 1.074 442 L CA 1.575 56.321 54.840 -0.156 0.000 0.760 442 L CB -0.553 41.374 42.059 -0.221 0.000 0.889 442 L HN 0.076 nan 8.230 nan 0.000 0.433 443 I N -0.534 119.957 120.570 -0.130 0.000 2.179 443 I HA -0.284 3.872 4.170 -0.024 0.000 0.242 443 I C 2.135 178.256 176.117 0.006 0.000 1.088 443 I CA 1.446 62.707 61.300 -0.065 0.000 1.357 443 I CB -0.733 37.323 38.000 0.093 0.000 1.051 443 I HN 0.309 nan 8.210 nan 0.000 0.409 444 D N 1.353 121.750 120.400 -0.004 0.000 2.104 444 D HA -0.179 4.446 4.640 -0.024 0.000 0.194 444 D C 2.272 178.553 176.300 -0.031 0.000 0.994 444 D CA 1.713 55.714 54.000 0.002 0.000 0.830 444 D CB -0.298 40.493 40.800 -0.015 0.000 0.959 444 D HN 0.347 nan 8.370 nan 0.000 0.452 445 A N 0.573 123.349 122.820 -0.073 0.000 1.917 445 A HA -0.179 4.127 4.320 -0.024 0.000 0.219 445 A C 2.527 180.030 177.584 -0.134 0.000 1.182 445 A CA 1.741 53.719 52.037 -0.099 0.000 0.633 445 A CB -0.656 18.279 19.000 -0.109 0.000 0.819 445 A HN 0.190 nan 8.150 nan 0.000 0.448 446 V N -0.761 119.034 119.914 -0.198 0.000 2.379 446 V HA -0.109 3.997 4.120 -0.024 0.000 0.243 446 V C 2.504 178.551 176.094 -0.078 0.000 1.035 446 V CA 1.731 63.850 62.300 -0.302 0.000 1.035 446 V CB -0.778 30.630 31.823 -0.692 0.000 0.673 446 V HN 0.581 nan 8.190 nan 0.000 0.457 447 R N 0.367 120.937 120.500 0.117 0.000 2.159 447 R HA -0.150 4.176 4.340 -0.024 0.000 0.237 447 R C 2.282 178.620 176.300 0.063 0.000 1.131 447 R CA 1.339 57.566 56.100 0.212 0.000 0.982 447 R CB -0.386 30.056 30.300 0.237 0.000 0.868 447 R HN 0.522 nan 8.270 nan 0.000 0.453 448 A N 1.078 123.905 122.820 0.012 0.000 1.940 448 A HA -0.172 4.133 4.320 -0.024 0.000 0.219 448 A C 1.707 179.283 177.584 -0.013 0.000 1.176 448 A CA 1.492 53.523 52.037 -0.011 0.000 0.631 448 A CB -0.274 18.705 19.000 -0.034 0.000 0.814 448 A HN 0.303 nan 8.150 nan 0.000 0.446 449 E N -0.698 119.488 120.200 -0.023 0.000 2.347 449 E HA -0.055 4.280 4.350 -0.024 0.000 0.196 449 E C -0.063 176.546 176.600 0.014 0.000 1.008 449 E CA 0.523 56.914 56.400 -0.014 0.000 0.852 449 E CB -0.088 29.589 29.700 -0.038 0.000 0.783 449 E HN 0.559 nan 8.360 nan 0.000 0.505 450 N N -0.654 118.060 118.700 0.023 0.000 3.151 450 N HA 0.093 4.818 4.740 -0.024 0.000 0.219 450 N C -2.630 172.890 175.510 0.018 0.000 1.434 450 N CA -1.075 51.992 53.050 0.029 0.000 0.767 450 N CB 1.021 39.538 38.487 0.049 0.000 1.564 450 N HN -0.286 nan 8.380 nan 0.000 0.612 451 P HA 0.017 nan 4.420 nan 0.000 0.228 451 P C 0.419 177.702 177.300 -0.027 0.000 1.151 451 P CA 0.715 63.812 63.100 -0.005 0.000 0.770 451 P CB 0.433 32.131 31.700 -0.003 0.000 0.786 452 D N -0.616 119.769 120.400 -0.025 0.000 2.178 452 D HA -0.078 4.547 4.640 -0.024 0.000 0.201 452 D C 0.852 177.106 176.300 -0.078 0.000 0.980 452 D CA 0.858 54.837 54.000 -0.036 0.000 0.842 452 D CB -0.331 40.459 40.800 -0.016 0.000 0.948 452 D HN 0.138 nan 8.370 nan 0.000 0.472 453 I N 2.028 122.528 120.570 -0.117 0.000 2.436 453 I HA -0.008 4.148 4.170 -0.024 0.000 0.289 453 I C 1.439 177.368 176.117 -0.313 0.000 1.083 453 I CA 0.469 61.612 61.300 -0.261 0.000 1.372 453 I CB 0.813 38.566 38.000 -0.411 0.000 1.408 453 I HN -0.002 nan 8.210 nan 0.000 0.516 454 Q N 4.300 123.943 119.800 -0.262 0.000 2.396 454 Q HA 0.141 4.466 4.340 -0.024 0.000 0.220 454 Q C 0.412 176.287 176.000 -0.210 0.000 0.900 454 Q CA 0.346 56.037 55.803 -0.186 0.000 0.925 454 Q CB 1.063 29.740 28.738 -0.102 0.000 1.065 454 Q HN 0.620 nan 8.270 nan 0.000 0.535 455 Q N -0.108 119.516 119.800 -0.292 0.000 2.289 455 Q HA 0.406 4.732 4.340 -0.024 0.000 0.270 455 Q C -1.690 174.152 176.000 -0.264 0.000 1.038 455 Q CA -0.380 55.310 55.803 -0.188 0.000 0.812 455 Q CB 1.581 30.279 28.738 -0.067 0.000 1.300 455 Q HN -0.048 nan 8.270 nan 0.000 0.427 456 F N 0.809 120.793 119.950 0.056 0.000 2.483 456 F HA 0.314 4.844 4.527 0.005 0.000 0.329 456 F C 0.584 176.431 175.800 0.079 0.000 1.064 456 F CA -0.781 57.274 58.000 0.091 0.000 0.986 456 F CB 1.225 40.306 39.000 0.136 0.000 1.218 456 F HN 0.347 nan 8.300 nan 0.000 0.484 457 E N 1.796 122.166 120.200 0.282 0.000 2.070 457 E HA 0.198 4.533 4.350 -0.024 0.000 0.282 457 E C -0.716 176.013 176.600 0.216 0.000 1.104 457 E CA -0.041 56.455 56.400 0.160 0.000 0.876 457 E CB 0.526 30.261 29.700 0.059 0.000 1.055 457 E HN 0.751 nan 8.360 nan 0.000 0.401 458 C N 2.268 121.683 119.300 0.192 0.000 3.074 458 C HA 0.304 4.749 4.460 -0.024 0.000 0.224 458 C C 1.627 176.673 174.990 0.093 0.000 1.988 458 C CA -0.230 58.946 59.018 0.263 0.000 1.470 458 C CB -1.405 26.602 27.740 0.444 0.000 2.762 458 C HN 0.530 nan 8.230 nan 0.000 0.502 459 S N 1.220 116.846 115.700 -0.124 0.000 2.419 459 S HA -0.194 4.261 4.470 -0.024 0.000 0.233 459 S C 1.650 176.012 174.600 -0.397 0.000 1.016 459 S CA 1.621 59.537 58.200 -0.473 0.000 0.974 459 S CB -0.872 61.736 63.200 -0.988 0.000 0.786 459 S HN 1.433 nan 8.310 nan 0.000 0.492 460 V N -1.986 117.708 119.914 -0.367 0.000 2.913 460 V HA 0.048 4.153 4.120 -0.024 0.000 0.260 460 V C 1.706 177.627 176.094 -0.289 0.000 1.098 460 V CA 1.131 63.190 62.300 -0.403 0.000 1.121 460 V CB -1.255 30.054 31.823 -0.857 0.000 0.714 460 V HN 0.385 nan 8.190 nan 0.000 0.487 461 F N 2.265 122.271 119.950 0.093 0.000 2.419 461 F HA 0.248 4.759 4.527 -0.027 0.000 0.283 461 F C 2.231 178.150 175.800 0.199 0.000 1.044 461 F CA 0.931 59.012 58.000 0.136 0.000 1.376 461 F CB -0.748 38.307 39.000 0.092 0.000 1.131 461 F HN 0.392 nan 8.300 nan 0.000 0.585 462 N N -0.241 118.621 118.700 0.269 0.000 2.325 462 N HA 0.174 4.899 4.740 -0.024 0.000 0.182 462 N C 1.553 176.938 175.510 -0.208 0.000 1.088 462 N CA 0.894 54.010 53.050 0.111 0.000 0.879 462 N CB -0.035 38.486 38.487 0.056 0.000 0.983 462 N HN 0.318 nan 8.380 nan 0.000 0.471 463 G N -0.426 108.008 108.800 -0.610 0.000 2.168 463 G HA2 -0.256 3.690 3.960 -0.024 0.000 0.263 463 G HA3 -0.256 3.690 3.960 -0.024 0.000 0.263 463 G C -0.426 174.031 174.900 -0.738 0.000 0.977 463 G CA 0.464 44.694 45.100 -1.450 0.000 0.659 463 G HN 0.323 nan 8.290 nan 0.000 0.533 464 V N 1.426 121.055 119.914 -0.476 0.000 2.320 464 V HA 0.434 4.539 4.120 -0.024 0.000 0.265 464 V C 0.015 175.974 176.094 -0.226 0.000 1.048 464 V CA -0.864 61.300 62.300 -0.227 0.000 0.865 464 V CB 0.106 31.869 31.823 -0.100 0.000 1.043 464 V HN 0.249 nan 8.190 nan 0.000 0.474 465 Y N 3.688 123.988 120.300 -0.000 0.000 2.404 465 Y HA 0.220 4.755 4.550 -0.025 0.000 0.344 465 Y C 1.401 177.377 175.900 0.128 0.000 0.995 465 Y CA -0.344 57.829 58.100 0.121 0.000 1.201 465 Y CB 1.341 39.853 38.460 0.087 0.000 1.151 465 Y HN 0.540 nan 8.280 nan 0.000 0.517 466 V N 0.194 120.247 119.914 0.232 0.000 2.453 466 V HA -0.278 3.827 4.120 -0.024 0.000 0.252 466 V C 1.593 177.757 176.094 0.117 0.000 1.068 466 V CA 2.508 64.871 62.300 0.105 0.000 1.070 466 V CB -1.162 30.656 31.823 -0.007 0.000 0.664 466 V HN 0.902 nan 8.190 nan 0.000 0.461 467 T N -4.404 110.277 114.554 0.211 0.000 3.088 467 T HA 0.073 4.408 4.350 -0.024 0.000 0.259 467 T C 1.374 176.141 174.700 0.112 0.000 1.122 467 T CA 0.668 62.863 62.100 0.158 0.000 1.095 467 T CB -0.124 68.879 68.868 0.226 0.000 0.930 467 T HN 0.497 nan 8.240 nan 0.000 0.508 468 K N 0.653 121.136 120.400 0.138 0.000 3.564 468 K HA -0.186 4.119 4.320 -0.024 0.000 0.278 468 K C 0.437 177.042 176.600 0.010 0.000 1.048 468 K CA 1.863 58.197 56.287 0.079 0.000 1.109 468 K CB -2.092 30.439 32.500 0.051 0.000 1.405 468 K HN 0.778 nan 8.250 nan 0.000 0.452 469 D N 1.090 121.472 120.400 -0.030 0.000 2.395 469 D HA 0.136 4.761 4.640 -0.024 0.000 0.250 469 D C 0.093 176.254 176.300 -0.232 0.000 1.203 469 D CA -0.110 53.821 54.000 -0.115 0.000 0.872 469 D CB -0.203 40.520 40.800 -0.127 0.000 0.941 469 D HN 0.007 nan 8.370 nan 0.000 0.504 470 V N 1.667 121.449 119.914 -0.221 0.000 2.417 470 V HA 0.466 4.571 4.120 -0.024 0.000 0.291 470 V C -0.131 175.871 176.094 -0.154 0.000 1.024 470 V CA -0.628 61.498 62.300 -0.289 0.000 0.861 470 V CB 1.632 33.018 31.823 -0.728 0.000 0.985 470 V HN 0.378 nan 8.190 nan 0.000 0.436 471 D N 3.391 123.779 120.400 -0.019 0.000 2.759 471 D HA 0.198 4.824 4.640 -0.024 0.000 0.321 471 D C 0.281 176.611 176.300 0.050 0.000 1.267 471 D CA -0.656 53.351 54.000 0.011 0.000 0.933 471 D CB 1.676 42.484 40.800 0.014 0.000 1.431 471 D HN 0.081 nan 8.370 nan 0.000 0.504 472 Q N -0.093 119.731 119.800 0.041 0.000 2.224 472 Q HA 0.166 4.491 4.340 -0.024 0.000 0.203 472 Q C 1.965 177.983 176.000 0.030 0.000 0.970 472 Q CA 2.019 57.842 55.803 0.032 0.000 0.865 472 Q CB -0.707 28.051 28.738 0.033 0.000 0.922 472 Q HN 0.696 nan 8.270 nan 0.000 0.445 473 G N -0.759 108.067 108.800 0.044 0.000 2.418 473 G HA2 -0.307 3.638 3.960 -0.024 0.000 0.217 473 G HA3 -0.307 3.638 3.960 -0.024 0.000 0.217 473 G C 1.271 176.219 174.900 0.081 0.000 1.158 473 G CA 0.841 45.965 45.100 0.041 0.000 0.771 473 G HN 0.433 nan 8.290 nan 0.000 0.545 474 Y N 1.105 121.392 120.300 -0.021 0.000 2.220 474 Y HA 0.114 4.650 4.550 -0.023 0.000 0.291 474 Y C 2.561 178.491 175.900 0.051 0.000 1.129 474 Y CA 0.909 59.018 58.100 0.016 0.000 1.161 474 Y CB -0.314 38.121 38.460 -0.041 0.000 0.997 474 Y HN 0.082 nan 8.280 nan 0.000 0.522 475 L N -0.022 121.115 121.223 -0.142 0.000 2.079 475 L HA -0.239 4.087 4.340 -0.024 0.000 0.210 475 L C 1.769 178.528 176.870 -0.186 0.000 1.081 475 L CA 1.692 56.397 54.840 -0.225 0.000 0.752 475 L CB -0.563 41.440 42.059 -0.093 0.000 0.896 475 L HN 0.208 nan 8.230 nan 0.000 0.433 476 D N -0.550 119.795 120.400 -0.093 0.000 2.183 476 D HA -0.178 4.448 4.640 -0.024 0.000 0.203 476 D C 1.810 178.073 176.300 -0.063 0.000 0.969 476 D CA 0.823 54.782 54.000 -0.068 0.000 0.842 476 D CB -0.181 40.605 40.800 -0.025 0.000 0.957 476 D HN 0.224 nan 8.370 nan 0.000 0.484 477 F N 1.298 121.129 119.950 -0.198 0.000 2.186 477 F HA -0.056 4.456 4.527 -0.025 0.000 0.299 477 F C 1.796 177.468 175.800 -0.214 0.000 1.090 477 F CA 1.002 58.884 58.000 -0.196 0.000 1.307 477 F CB -0.263 38.622 39.000 -0.192 0.000 1.019 477 F HN -0.115 nan 8.300 nan 0.000 0.489 478 L N 0.013 120.946 121.223 -0.483 0.000 2.141 478 L HA -0.194 4.131 4.340 -0.024 0.000 0.209 478 L C 1.854 178.496 176.870 -0.381 0.000 1.094 478 L CA 1.443 55.962 54.840 -0.535 0.000 0.763 478 L CB -0.778 41.006 42.059 -0.457 0.000 0.908 478 L HN 0.051 nan 8.230 nan 0.000 0.437 479 D N -0.974 119.260 120.400 -0.277 0.000 2.224 479 D HA -0.125 4.501 4.640 -0.024 0.000 0.205 479 D C 2.153 178.341 176.300 -0.187 0.000 0.965 479 D CA 1.086 54.970 54.000 -0.193 0.000 0.852 479 D CB -0.029 40.688 40.800 -0.138 0.000 0.947 479 D HN 0.164 nan 8.370 nan 0.000 0.494 480 T N 0.445 114.865 114.554 -0.224 0.000 2.777 480 T HA -0.024 4.311 4.350 -0.024 0.000 0.266 480 T C 2.090 176.657 174.700 -0.222 0.000 1.040 480 T CA 0.510 62.501 62.100 -0.183 0.000 1.141 480 T CB -0.160 68.622 68.868 -0.142 0.000 0.868 480 T HN 0.121 nan 8.240 nan 0.000 0.444 481 L N 0.419 121.427 121.223 -0.359 0.000 2.017 481 L HA -0.061 4.265 4.340 -0.024 0.000 0.208 481 L C 2.865 179.623 176.870 -0.187 0.000 1.073 481 L CA 1.364 56.022 54.840 -0.304 0.000 0.745 481 L CB -0.472 41.338 42.059 -0.415 0.000 0.894 481 L HN 0.135 nan 8.230 nan 0.000 0.432 482 R N 0.352 120.742 120.500 -0.183 0.000 2.096 482 R HA -0.203 4.123 4.340 -0.024 0.000 0.235 482 R C 2.235 178.477 176.300 -0.097 0.000 1.127 482 R CA 1.767 57.792 56.100 -0.124 0.000 0.968 482 R CB -0.286 29.941 30.300 -0.122 0.000 0.861 482 R HN 0.441 nan 8.270 nan 0.000 0.440 483 N N 0.221 118.860 118.700 -0.101 0.000 2.106 483 N HA -0.170 4.556 4.740 -0.024 0.000 0.188 483 N C 0.703 176.174 175.510 -0.064 0.000 1.029 483 N CA 1.770 54.775 53.050 -0.075 0.000 0.848 483 N CB -0.088 38.355 38.487 -0.072 0.000 1.007 483 N HN 0.164 nan 8.380 nan 0.000 0.423 484 D N 0.634 120.992 120.400 -0.071 0.000 2.218 484 D HA -0.097 4.528 4.640 -0.024 0.000 0.204 484 D C 1.204 177.476 176.300 -0.048 0.000 0.976 484 D CA 0.843 54.811 54.000 -0.054 0.000 0.853 484 D CB -0.242 40.524 40.800 -0.056 0.000 0.939 484 D HN 0.306 nan 8.370 nan 0.000 0.481 485 D N -0.226 120.139 120.400 -0.057 0.000 2.149 485 D HA -0.011 4.614 4.640 -0.024 0.000 0.201 485 D C 1.995 178.270 176.300 -0.043 0.000 0.972 485 D CA 0.989 54.961 54.000 -0.047 0.000 0.835 485 D CB -0.190 40.578 40.800 -0.054 0.000 0.966 485 D HN 0.153 nan 8.370 nan 0.000 0.476 486 A N 0.658 123.450 122.820 -0.047 0.000 1.929 486 A HA -0.128 4.178 4.320 -0.024 0.000 0.216 486 A C 2.056 179.619 177.584 -0.035 0.000 1.176 486 A CA 1.124 53.136 52.037 -0.042 0.000 0.628 486 A CB -0.228 18.746 19.000 -0.044 0.000 0.816 486 A HN 0.072 nan 8.150 nan 0.000 0.444 487 K N -0.516 119.864 120.400 -0.033 0.000 2.217 487 K HA 0.086 4.391 4.320 -0.024 0.000 0.202 487 K C 2.170 178.756 176.600 -0.023 0.000 1.051 487 K CA 0.764 57.035 56.287 -0.026 0.000 0.952 487 K CB -0.152 32.333 32.500 -0.025 0.000 0.736 487 K HN 0.441 nan 8.250 nan 0.000 0.453 488 A N 0.625 123.430 122.820 -0.024 0.000 1.897 488 A HA -0.077 4.228 4.320 -0.024 0.000 0.215 488 A C 2.207 179.779 177.584 -0.020 0.000 1.181 488 A CA 1.059 53.084 52.037 -0.019 0.000 0.620 488 A CB -0.387 18.602 19.000 -0.018 0.000 0.821 488 A HN 0.051 nan 8.150 nan 0.000 0.443 489 V N -0.005 119.894 119.914 -0.025 0.000 2.427 489 V HA -0.232 3.874 4.120 -0.024 0.000 0.248 489 V C 2.712 178.791 176.094 -0.026 0.000 1.051 489 V CA 2.218 64.501 62.300 -0.028 0.000 1.048 489 V CB -0.677 31.125 31.823 -0.035 0.000 0.666 489 V HN 0.693 nan 8.190 nan 0.000 0.456 490 Q N 0.963 120.748 119.800 -0.025 0.000 2.124 490 Q HA -0.225 4.101 4.340 -0.024 0.000 0.202 490 Q C 2.188 178.178 176.000 -0.017 0.000 0.977 490 Q CA 2.093 57.883 55.803 -0.022 0.000 0.850 490 Q CB -0.422 28.303 28.738 -0.022 0.000 0.901 490 Q HN 0.575 nan 8.270 nan 0.000 0.429 491 R N 0.448 120.939 120.500 -0.015 0.000 2.083 491 R HA -0.118 4.207 4.340 -0.024 0.000 0.237 491 R C 1.157 177.451 176.300 -0.010 0.000 1.137 491 R CA 1.412 57.505 56.100 -0.011 0.000 0.951 491 R CB -0.495 29.799 30.300 -0.011 0.000 0.851 491 R HN 0.469 nan 8.270 nan 0.000 0.434 492 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 492 Q HA 0.000 4.325 4.340 -0.024 0.000 0.214 492 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 492 Q CB 0.000 28.729 28.738 -0.014 0.000 1.108 492 Q HN 0.000 nan 8.270 nan 0.000 0.481