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 2pxz_1_X DATA FIRST_RESID 9 DATA SEQUENCE PQELEAYGIS DVHDIVYNPS YDLLYQEELD PSLTGYERGV LTNLGAVAVD DATA SEQUENCE TGIFTGRSPK DKYIVRDDTT RDTFWWADKG KGKNDNKPLS PETWQHLKGL DATA SEQUENCE VTRQLSGKRL FVVDAFCGAN PDTRLSVRFI TEVAWQAHFV KNMFIRPSDE DATA SEQUENCE ELAGFKPDFI VMNGAKCTNP QWKEQGLNSE NFVAFNLTER MQLIGGTWYG DATA SEQUENCE GEMKKGMFSM MNYLLPLKGI ASMHCSANVG EKGDVAVFFG LSGTGKTTLS DATA SEQUENCE TDPKRRLIGD DEHGWDDDGV FNFEGGCYAK TIKLSKEAEP EIYNAIRRDA DATA SEQUENCE LLENVTVRED GTIDFDDGSK TENTRVSYPI YHIDNIVKPV SKAGHATKVI DATA SEQUENCE FLTADAFGVL PPVSRLTADQ TQYHFLSGFT AKLAGXXXXX XEPTPTFSAC DATA SEQUENCE FGAAFLSLHP TQYAEVLVKR MQAAGAQAYL VNTGWNGTGK RISIKDTRAI DATA SEQUENCE IDAILNGSLD NAETFTLPMF NLAIPTELPG VDTKILDPRN TYASPEQWQE DATA SEQUENCE KAETLAKLFI DNFDKYTDTP AGAALVAAGP KL 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.239 177.300 -0.101 0.000 1.155 9 P CA 0.000 63.045 63.100 -0.091 0.000 0.800 9 P CB 0.000 31.640 31.700 -0.101 0.000 0.726 10 Q N -0.008 119.729 119.800 -0.106 0.000 2.245 10 Q HA 0.195 4.503 4.340 -0.054 0.000 0.201 10 Q C 2.360 178.268 176.000 -0.153 0.000 0.955 10 Q CA 2.328 58.065 55.803 -0.110 0.000 0.870 10 Q CB -0.102 28.580 28.738 -0.094 0.000 0.945 10 Q HN 0.794 nan 8.270 nan 0.000 0.461 11 E N 0.972 121.066 120.200 -0.177 0.000 2.085 11 E HA -0.163 4.155 4.350 -0.054 0.000 0.194 11 E C 1.769 178.099 176.600 -0.450 0.000 0.994 11 E CA 1.360 57.589 56.400 -0.285 0.000 0.801 11 E CB -0.898 28.671 29.700 -0.220 0.000 0.743 11 E HN 0.401 nan 8.360 nan 0.000 0.453 12 L N -0.019 121.064 121.223 -0.233 0.000 2.046 12 L HA -0.076 4.232 4.340 -0.054 0.000 0.208 12 L C 3.275 180.090 176.870 -0.091 0.000 1.077 12 L CA 1.788 56.570 54.840 -0.095 0.000 0.747 12 L CB -0.662 41.406 42.059 0.015 0.000 0.896 12 L HN 0.560 nan 8.230 nan 0.000 0.432 13 E N 0.429 120.567 120.200 -0.105 0.000 2.219 13 E HA -0.223 4.095 4.350 -0.054 0.000 0.198 13 E C 2.170 178.716 176.600 -0.090 0.000 0.998 13 E CA 1.487 57.842 56.400 -0.076 0.000 0.818 13 E CB -0.760 28.895 29.700 -0.075 0.000 0.741 13 E HN 0.619 nan 8.360 nan 0.000 0.477 14 A N -0.536 122.173 122.820 -0.185 0.000 2.014 14 A HA 0.103 4.391 4.320 -0.054 0.000 0.218 14 A C 2.050 179.581 177.584 -0.089 0.000 1.163 14 A CA 1.248 53.178 52.037 -0.178 0.000 0.652 14 A CB -0.436 18.401 19.000 -0.272 0.000 0.808 14 A HN 0.565 nan 8.150 nan 0.000 0.449 15 Y N -0.716 119.577 120.300 -0.012 0.000 2.583 15 Y HA 0.289 4.807 4.550 -0.053 0.000 0.293 15 Y C 1.993 177.883 175.900 -0.016 0.000 1.157 15 Y CA 0.052 58.147 58.100 -0.009 0.000 1.315 15 Y CB -0.538 37.917 38.460 -0.009 0.000 1.021 15 Y HN 0.444 nan 8.280 nan 0.000 0.536 16 G N 0.071 108.929 108.800 0.096 0.000 2.176 16 G HA2 -0.262 3.666 3.960 -0.054 0.000 0.232 16 G HA3 -0.262 3.666 3.960 -0.054 0.000 0.232 16 G C 0.065 174.986 174.900 0.034 0.000 0.986 16 G CA -0.080 45.047 45.100 0.045 0.000 0.643 16 G HN 0.269 nan 8.290 nan 0.000 0.522 17 I N 2.786 123.390 120.570 0.056 0.000 2.304 17 I HA 0.481 4.619 4.170 -0.054 0.000 0.291 17 I C 0.681 176.805 176.117 0.012 0.000 1.018 17 I CA -0.289 61.034 61.300 0.038 0.000 1.260 17 I CB 1.501 39.541 38.000 0.066 0.000 1.390 17 I HN 0.278 nan 8.210 nan 0.000 0.475 18 S N 3.580 119.283 115.700 0.005 0.000 2.664 18 S HA 0.445 4.883 4.470 -0.054 0.000 0.304 18 S C -0.119 174.484 174.600 0.005 0.000 1.099 18 S CA -0.724 57.472 58.200 -0.005 0.000 1.003 18 S CB 1.919 65.114 63.200 -0.008 0.000 1.092 18 S HN 0.720 nan 8.310 nan 0.000 0.525 19 D N -0.437 119.956 120.400 -0.012 0.000 2.870 19 D HA -0.112 4.496 4.640 -0.054 0.000 0.228 19 D C -0.701 175.642 176.300 0.072 0.000 1.147 19 D CA 0.485 54.499 54.000 0.022 0.000 0.757 19 D CB -1.357 39.501 40.800 0.095 0.000 1.091 19 D HN 0.440 nan 8.370 nan 0.000 0.429 20 V N 1.399 121.299 119.914 -0.024 0.000 2.427 20 V HA 0.059 4.147 4.120 -0.054 0.000 0.268 20 V C 1.727 177.777 176.094 -0.073 0.000 1.046 20 V CA 0.027 62.327 62.300 0.000 0.000 0.970 20 V CB 1.281 33.093 31.823 -0.019 0.000 1.001 20 V HN 0.258 nan 8.190 nan 0.000 0.476 21 H N 1.692 120.738 119.070 -0.041 0.000 2.451 21 H HA 0.172 4.696 4.556 -0.054 0.000 0.294 21 H C -0.012 175.289 175.328 -0.046 0.000 1.028 21 H CA 0.456 56.481 56.048 -0.039 0.000 1.349 21 H CB 0.944 30.686 29.762 -0.033 0.000 1.444 21 H HN 0.584 nan 8.280 nan 0.000 0.538 22 D N 1.231 121.661 120.400 0.050 0.000 2.425 22 D HA 0.343 4.951 4.640 -0.054 0.000 0.240 22 D C -0.403 175.851 176.300 -0.076 0.000 1.080 22 D CA -0.122 53.865 54.000 -0.021 0.000 0.836 22 D CB 2.304 43.077 40.800 -0.045 0.000 1.125 22 D HN 0.111 nan 8.370 nan 0.000 0.525 23 I N 2.016 122.547 120.570 -0.065 0.000 2.418 23 I HA 0.201 4.339 4.170 -0.054 0.000 0.287 23 I C -0.290 175.800 176.117 -0.045 0.000 1.008 23 I CA -0.926 60.340 61.300 -0.058 0.000 1.104 23 I CB 2.310 40.301 38.000 -0.016 0.000 1.264 23 I HN -0.043 nan 8.210 nan 0.000 0.438 24 V N 7.047 126.906 119.914 -0.092 0.000 2.277 24 V HA 0.189 4.277 4.120 -0.054 0.000 0.269 24 V C -0.540 175.605 176.094 0.085 0.000 1.036 24 V CA -0.633 61.656 62.300 -0.020 0.000 0.821 24 V CB 0.523 32.285 31.823 -0.102 0.000 1.052 24 V HN 0.494 nan 8.190 nan 0.000 0.462 25 Y N 5.040 125.336 120.300 -0.007 0.000 2.316 25 Y HA 0.339 4.857 4.550 -0.054 0.000 0.331 25 Y C 1.078 176.969 175.900 -0.016 0.000 1.083 25 Y CA 0.027 58.121 58.100 -0.009 0.000 1.206 25 Y CB 0.503 38.949 38.460 -0.023 0.000 1.195 25 Y HN 0.807 nan 8.280 nan 0.000 0.497 26 N N 4.592 122.770 118.700 -0.871 0.000 2.696 26 N HA -0.146 4.562 4.740 -0.054 0.000 0.256 26 N C -2.870 172.481 175.510 -0.264 0.000 1.031 26 N CA 0.289 52.962 53.050 -0.628 0.000 0.730 26 N CB -0.594 37.469 38.487 -0.707 0.000 0.894 26 N HN 0.408 nan 8.380 nan 0.000 0.544 27 P HA 0.077 nan 4.420 nan 0.000 0.265 27 P C 0.105 177.307 177.300 -0.163 0.000 1.193 27 P CA -0.059 62.997 63.100 -0.073 0.000 0.765 27 P CB 0.691 32.407 31.700 0.028 0.000 0.823 28 S N 2.623 118.263 115.700 -0.099 0.000 2.608 28 S HA 0.075 4.513 4.470 -0.054 0.000 0.261 28 S C 0.984 175.506 174.600 -0.130 0.000 1.314 28 S CA -0.139 57.994 58.200 -0.111 0.000 0.992 28 S CB 0.006 63.200 63.200 -0.011 0.000 0.935 28 S HN 0.322 nan 8.310 nan 0.000 0.564 29 Y N 0.804 121.076 120.300 -0.046 0.000 2.224 29 Y HA -0.071 4.447 4.550 -0.054 0.000 0.289 29 Y C 2.231 178.107 175.900 -0.040 0.000 1.146 29 Y CA 1.734 59.786 58.100 -0.079 0.000 1.182 29 Y CB -0.629 37.815 38.460 -0.027 0.000 0.983 29 Y HN 0.636 nan 8.280 nan 0.000 0.524 30 D N -0.513 119.970 120.400 0.139 0.000 2.144 30 D HA -0.146 4.462 4.640 -0.054 0.000 0.200 30 D C 2.213 178.595 176.300 0.136 0.000 0.978 30 D CA 0.865 54.926 54.000 0.102 0.000 0.833 30 D CB -0.568 40.264 40.800 0.054 0.000 0.961 30 D HN 0.263 nan 8.370 nan 0.000 0.470 31 L N 0.404 121.682 121.223 0.092 0.000 2.056 31 L HA -0.072 4.235 4.340 -0.054 0.000 0.207 31 L C 2.119 179.048 176.870 0.099 0.000 1.078 31 L CA 1.241 56.141 54.840 0.099 0.000 0.749 31 L CB -0.328 41.782 42.059 0.084 0.000 0.901 31 L HN -0.014 nan 8.230 nan 0.000 0.433 32 L N -1.839 119.403 121.223 0.032 0.000 2.083 32 L HA -0.252 4.056 4.340 -0.054 0.000 0.209 32 L C 2.458 179.368 176.870 0.066 0.000 1.083 32 L CA 1.507 56.326 54.840 -0.036 0.000 0.752 32 L CB -0.782 41.144 42.059 -0.220 0.000 0.899 32 L HN 0.340 nan 8.230 nan 0.000 0.433 33 Y N 1.350 121.648 120.300 -0.004 0.000 2.097 33 Y HA -0.386 4.132 4.550 -0.054 0.000 0.282 33 Y C 2.884 178.824 175.900 0.067 0.000 1.152 33 Y CA 2.344 60.475 58.100 0.051 0.000 1.136 33 Y CB -0.248 38.243 38.460 0.053 0.000 0.975 33 Y HN 0.334 nan 8.280 nan 0.000 0.498 34 Q N -0.717 119.218 119.800 0.226 0.000 2.172 34 Q HA -0.157 4.151 4.340 -0.054 0.000 0.200 34 Q C 1.773 177.821 176.000 0.080 0.000 0.964 34 Q CA 1.421 57.302 55.803 0.130 0.000 0.855 34 Q CB -0.421 28.415 28.738 0.164 0.000 0.918 34 Q HN 0.431 nan 8.270 nan 0.000 0.444 35 E N 1.659 121.922 120.200 0.104 0.000 2.058 35 E HA -0.212 4.105 4.350 -0.054 0.000 0.194 35 E C 1.848 178.506 176.600 0.097 0.000 0.997 35 E CA 1.709 58.181 56.400 0.121 0.000 0.801 35 E CB -0.045 29.744 29.700 0.147 0.000 0.746 35 E HN 0.632 nan 8.360 nan 0.000 0.450 36 E N 0.293 120.535 120.200 0.070 0.000 2.150 36 E HA -0.076 4.242 4.350 -0.054 0.000 0.193 36 E C 1.988 178.598 176.600 0.017 0.000 0.985 36 E CA 0.554 57.005 56.400 0.083 0.000 0.814 36 E CB 0.001 29.762 29.700 0.101 0.000 0.752 36 E HN 0.191 nan 8.360 nan 0.000 0.466 37 L N 1.058 122.241 121.223 -0.067 0.000 2.592 37 L HA 0.081 4.389 4.340 -0.054 0.000 0.227 37 L C 0.586 177.445 176.870 -0.019 0.000 1.127 37 L CA -0.426 54.363 54.840 -0.086 0.000 0.884 37 L CB -0.090 41.842 42.059 -0.210 0.000 1.065 37 L HN 0.011 nan 8.230 nan 0.000 0.457 38 D N 2.625 123.037 120.400 0.020 0.000 2.570 38 D HA -0.065 4.543 4.640 -0.054 0.000 0.243 38 D C -1.242 175.078 176.300 0.034 0.000 1.171 38 D CA -1.052 52.972 54.000 0.039 0.000 0.879 38 D CB 1.035 41.874 40.800 0.065 0.000 1.143 38 D HN 0.045 nan 8.370 nan 0.000 0.511 39 P HA -0.073 nan 4.420 nan 0.000 0.242 39 P C 0.783 178.097 177.300 0.023 0.000 1.197 39 P CA 0.422 63.534 63.100 0.019 0.000 0.765 39 P CB 0.083 31.792 31.700 0.014 0.000 0.936 40 S N -1.240 114.479 115.700 0.031 0.000 2.528 40 S HA 0.069 4.507 4.470 -0.054 0.000 0.219 40 S C 0.989 175.613 174.600 0.040 0.000 0.985 40 S CA -0.307 57.912 58.200 0.031 0.000 0.914 40 S CB -0.965 62.254 63.200 0.031 0.000 0.776 40 S HN 0.035 nan 8.310 nan 0.000 0.526 41 L N 3.039 124.295 121.223 0.054 0.000 2.506 41 L HA 0.205 4.513 4.340 -0.054 0.000 0.281 41 L C 0.915 177.817 176.870 0.054 0.000 1.228 41 L CA 0.168 55.052 54.840 0.073 0.000 0.850 41 L CB 0.447 42.568 42.059 0.103 0.000 1.110 41 L HN 0.421 nan 8.230 nan 0.000 0.496 42 T N -0.379 114.210 114.554 0.059 0.000 2.942 42 T HA 0.724 5.042 4.350 -0.054 0.000 0.289 42 T C 0.428 175.127 174.700 -0.001 0.000 1.044 42 T CA -0.065 62.045 62.100 0.017 0.000 1.023 42 T CB 1.934 70.805 68.868 0.006 0.000 1.123 42 T HN 0.999 nan 8.240 nan 0.000 0.512 43 G N 0.975 109.710 108.800 -0.109 0.000 2.582 43 G HA2 -0.305 3.623 3.960 -0.054 0.000 0.288 43 G HA3 -0.305 3.623 3.960 -0.054 0.000 0.288 43 G C 0.257 174.996 174.900 -0.268 0.000 1.247 43 G CA 0.683 45.596 45.100 -0.313 0.000 0.972 43 G HN 0.913 nan 8.290 nan 0.000 0.557 44 Y N 1.907 122.095 120.300 -0.187 0.000 2.616 44 Y HA 0.135 4.654 4.550 -0.053 0.000 0.296 44 Y C 2.801 178.842 175.900 0.235 0.000 1.154 44 Y CA 1.454 59.386 58.100 -0.280 0.000 1.325 44 Y CB -0.234 37.631 38.460 -0.992 0.000 1.007 44 Y HN 0.604 nan 8.280 nan 0.000 0.542 45 E N 0.376 120.878 120.200 0.503 0.000 2.208 45 E HA -0.082 4.236 4.350 -0.054 0.000 0.193 45 E C 0.555 177.434 176.600 0.465 0.000 0.988 45 E CA 0.264 57.038 56.400 0.622 0.000 0.828 45 E CB -0.027 29.929 29.700 0.426 0.000 0.763 45 E HN 0.384 nan 8.360 nan 0.000 0.478 46 R N 0.991 121.649 120.500 0.263 0.000 2.537 46 R HA 0.208 4.516 4.340 -0.054 0.000 0.280 46 R C 0.336 176.706 176.300 0.116 0.000 1.058 46 R CA -0.034 56.156 56.100 0.151 0.000 1.057 46 R CB 0.759 31.101 30.300 0.069 0.000 0.973 46 R HN -0.004 nan 8.270 nan 0.000 0.438 47 G N 0.788 109.636 108.800 0.080 0.000 2.471 47 G HA2 0.527 4.455 3.960 -0.054 0.000 0.332 47 G HA3 0.527 4.455 3.960 -0.054 0.000 0.332 47 G C -0.805 174.083 174.900 -0.020 0.000 1.176 47 G CA -0.576 44.534 45.100 0.017 0.000 0.949 47 G HN 0.464 nan 8.290 nan 0.000 0.488 48 V N -0.656 119.233 119.914 -0.042 0.000 2.735 48 V HA 0.759 4.846 4.120 -0.054 0.000 0.310 48 V C -0.635 175.428 176.094 -0.053 0.000 1.061 48 V CA -1.274 60.998 62.300 -0.047 0.000 0.913 48 V CB 1.570 33.368 31.823 -0.042 0.000 1.005 48 V HN 0.718 nan 8.190 nan 0.000 0.428 49 L N 4.923 126.114 121.223 -0.054 0.000 2.331 49 L HA 0.690 4.998 4.340 -0.054 0.000 0.278 49 L C 0.750 177.612 176.870 -0.013 0.000 1.106 49 L CA 1.007 55.828 54.840 -0.031 0.000 0.824 49 L CB 1.261 43.308 42.059 -0.020 0.000 1.142 49 L HN 1.170 nan 8.230 nan 0.000 0.443 50 T N 0.827 115.379 114.554 -0.003 0.000 2.927 50 T HA 0.245 4.563 4.350 -0.054 0.000 0.281 50 T C 1.199 175.902 174.700 0.005 0.000 0.998 50 T CA -0.223 61.867 62.100 -0.017 0.000 1.019 50 T CB 0.772 69.617 68.868 -0.038 0.000 1.061 50 T HN 0.704 nan 8.240 nan 0.000 0.518 51 N N 1.255 119.953 118.700 -0.004 0.000 2.348 51 N HA -0.121 4.587 4.740 -0.054 0.000 0.185 51 N C 1.449 176.969 175.510 0.018 0.000 1.019 51 N CA 0.969 54.026 53.050 0.012 0.000 0.880 51 N CB -0.585 37.909 38.487 0.012 0.000 0.965 51 N HN 0.719 nan 8.380 nan 0.000 0.437 52 L N -0.809 120.419 121.223 0.008 0.000 2.610 52 L HA 0.149 4.457 4.340 -0.054 0.000 0.232 52 L C 1.604 178.475 176.870 0.002 0.000 1.149 52 L CA 0.671 55.507 54.840 -0.008 0.000 0.872 52 L CB -0.513 41.519 42.059 -0.045 0.000 0.992 52 L HN 0.459 nan 8.230 nan 0.000 0.447 53 G N -0.168 108.654 108.800 0.037 0.000 2.195 53 G HA2 -0.259 3.668 3.960 -0.054 0.000 0.246 53 G HA3 -0.259 3.668 3.960 -0.054 0.000 0.246 53 G C 0.360 175.343 174.900 0.138 0.000 0.984 53 G CA 0.023 45.169 45.100 0.077 0.000 0.633 53 G HN 0.496 nan 8.290 nan 0.000 0.525 54 A N 0.135 123.015 122.820 0.100 0.000 2.304 54 A HA 0.785 5.073 4.320 -0.054 0.000 0.301 54 A C 0.511 178.157 177.584 0.104 0.000 1.132 54 A CA 0.046 52.161 52.037 0.130 0.000 0.819 54 A CB 1.354 20.409 19.000 0.092 0.000 1.094 54 A HN 1.124 nan 8.150 nan 0.000 0.492 55 V N 1.213 121.201 119.914 0.123 0.000 2.686 55 V HA 0.488 4.576 4.120 -0.054 0.000 0.295 55 V C 0.772 176.874 176.094 0.014 0.000 1.055 55 V CA 0.265 62.592 62.300 0.045 0.000 1.050 55 V CB 1.009 32.863 31.823 0.051 0.000 0.984 55 V HN 1.096 nan 8.190 nan 0.000 0.482 56 A N 4.876 127.676 122.820 -0.034 0.000 2.331 56 A HA 0.869 5.157 4.320 -0.054 0.000 0.320 56 A C -0.502 177.008 177.584 -0.124 0.000 1.138 56 A CA -0.473 51.519 52.037 -0.075 0.000 0.790 56 A CB 1.624 20.580 19.000 -0.074 0.000 1.206 56 A HN 1.294 nan 8.150 nan 0.000 0.470 57 V N -0.724 119.055 119.914 -0.226 0.000 3.126 57 V HA 0.703 4.791 4.120 -0.054 0.000 0.314 57 V C -0.867 175.025 176.094 -0.338 0.000 1.138 57 V CA -0.929 61.163 62.300 -0.347 0.000 1.034 57 V CB 2.069 33.424 31.823 -0.780 0.000 1.075 57 V HN 0.772 nan 8.190 nan 0.000 0.442 58 D N 1.373 121.607 120.400 -0.278 0.000 2.280 58 D HA 0.339 4.947 4.640 -0.054 0.000 0.236 58 D C 1.011 177.136 176.300 -0.293 0.000 1.082 58 D CA 0.369 54.249 54.000 -0.200 0.000 0.834 58 D CB 2.244 43.035 40.800 -0.014 0.000 1.100 58 D HN 0.976 nan 8.370 nan 0.000 0.486 59 T N 0.579 114.962 114.554 -0.284 0.000 3.129 59 T HA 0.391 4.709 4.350 -0.054 0.000 0.251 59 T C 1.089 175.660 174.700 -0.216 0.000 1.117 59 T CA 0.496 62.544 62.100 -0.087 0.000 1.034 59 T CB 0.128 69.099 68.868 0.171 0.000 0.968 59 T HN 0.669 nan 8.240 nan 0.000 0.526 60 G N 1.415 109.784 108.800 -0.718 0.000 2.451 60 G HA2 -0.172 3.756 3.960 -0.054 0.000 0.208 60 G HA3 -0.172 3.756 3.960 -0.054 0.000 0.208 60 G C 0.405 174.883 174.900 -0.703 0.000 1.248 60 G CA -0.342 43.873 45.100 -1.475 0.000 0.989 60 G HN 0.316 nan 8.290 nan 0.000 0.559 61 I N 0.379 120.631 120.570 -0.531 0.000 2.335 61 I HA 0.036 4.174 4.170 -0.054 0.000 0.251 61 I C 1.005 176.830 176.117 -0.488 0.000 1.129 61 I CA 1.108 62.174 61.300 -0.390 0.000 1.402 61 I CB -0.238 37.562 38.000 -0.333 0.000 1.069 61 I HN 0.181 nan 8.210 nan 0.000 0.424 62 F N 0.142 120.010 119.950 -0.138 0.000 2.410 62 F HA 0.187 4.681 4.527 -0.054 0.000 0.349 62 F C 1.240 176.942 175.800 -0.163 0.000 1.117 62 F CA -0.303 57.629 58.000 -0.113 0.000 1.104 62 F CB 1.227 40.218 39.000 -0.016 0.000 1.122 62 F HN -0.242 nan 8.300 nan 0.000 0.483 63 T N -0.159 114.288 114.554 -0.179 0.000 3.058 63 T HA 0.539 4.857 4.350 -0.054 0.000 0.278 63 T C 0.245 174.597 174.700 -0.580 0.000 0.974 63 T CA 0.242 62.193 62.100 -0.249 0.000 0.893 63 T CB -0.322 68.453 68.868 -0.155 0.000 1.138 63 T HN 0.785 nan 8.240 nan 0.000 0.529 64 G N 0.287 108.614 108.800 -0.788 0.000 2.663 64 G HA2 0.583 4.511 3.960 -0.054 0.000 0.299 64 G HA3 0.583 4.511 3.960 -0.054 0.000 0.299 64 G C -1.349 173.221 174.900 -0.549 0.000 1.372 64 G CA -1.127 43.457 45.100 -0.860 0.000 0.781 64 G HN 0.323 nan 8.290 nan 0.000 0.491 65 R N -0.696 119.752 120.500 -0.087 0.000 2.726 65 R HA 0.501 4.809 4.340 -0.054 0.000 0.272 65 R C -0.117 176.256 176.300 0.122 0.000 1.097 65 R CA 0.057 56.251 56.100 0.156 0.000 1.198 65 R CB 0.898 31.372 30.300 0.289 0.000 1.114 65 R HN 0.329 nan 8.270 nan 0.000 0.550 66 S N 1.425 117.198 115.700 0.122 0.000 2.130 66 S HA 0.244 4.681 4.470 -0.054 0.000 0.165 66 S C -1.800 172.846 174.600 0.077 0.000 1.677 66 S CA -1.666 56.597 58.200 0.106 0.000 1.227 66 S CB 0.739 63.972 63.200 0.056 0.000 1.115 66 S HN 0.439 nan 8.310 nan 0.000 0.452 67 P HA -0.116 nan 4.420 nan 0.000 0.219 67 P C 0.704 177.989 177.300 -0.025 0.000 1.146 67 P CA 1.020 64.132 63.100 0.021 0.000 0.808 67 P CB 0.153 31.845 31.700 -0.013 0.000 0.779 68 K N -0.547 119.849 120.400 -0.007 0.000 2.432 68 K HA -0.025 4.263 4.320 -0.054 0.000 0.196 68 K C 0.849 177.439 176.600 -0.016 0.000 1.038 68 K CA 0.716 56.989 56.287 -0.025 0.000 0.986 68 K CB -0.091 32.417 32.500 0.013 0.000 0.782 68 K HN 0.140 nan 8.250 nan 0.000 0.485 69 D N 0.851 121.270 120.400 0.032 0.000 2.424 69 D HA -0.009 4.599 4.640 -0.054 0.000 0.220 69 D C -0.311 176.085 176.300 0.160 0.000 1.150 69 D CA 0.176 54.274 54.000 0.164 0.000 0.831 69 D CB 0.413 41.283 40.800 0.117 0.000 0.981 69 D HN 0.055 nan 8.370 nan 0.000 0.500 70 K N 1.076 121.437 120.400 -0.066 0.000 2.248 70 K HA 0.247 4.535 4.320 -0.054 0.000 0.281 70 K C -1.281 175.212 176.600 -0.178 0.000 1.054 70 K CA -0.254 56.068 56.287 0.058 0.000 0.903 70 K CB 0.485 33.053 32.500 0.114 0.000 1.077 70 K HN -0.196 nan 8.250 nan 0.000 0.474 71 Y N 3.492 123.969 120.300 0.295 0.000 2.499 71 Y HA 0.447 4.965 4.550 -0.053 0.000 0.347 71 Y C -0.191 175.903 175.900 0.323 0.000 0.987 71 Y CA -1.279 56.976 58.100 0.259 0.000 1.044 71 Y CB 1.724 40.307 38.460 0.205 0.000 1.245 71 Y HN 0.291 nan 8.280 nan 0.000 0.461 72 I N 3.187 123.980 120.570 0.372 0.000 2.410 72 I HA 0.214 4.352 4.170 -0.054 0.000 0.286 72 I C -0.515 175.704 176.117 0.170 0.000 1.009 72 I CA -0.907 60.501 61.300 0.180 0.000 1.111 72 I CB 1.308 39.153 38.000 -0.260 0.000 1.262 72 I HN 0.324 nan 8.210 nan 0.000 0.443 73 V N 7.028 126.985 119.914 0.073 0.000 2.509 73 V HA 0.009 4.097 4.120 -0.054 0.000 0.297 73 V C 0.980 177.106 176.094 0.054 0.000 1.014 73 V CA -0.085 62.222 62.300 0.012 0.000 1.127 73 V CB 0.133 31.852 31.823 -0.174 0.000 0.925 73 V HN 0.655 nan 8.190 nan 0.000 0.480 74 R N 4.493 124.972 120.500 -0.036 0.000 2.196 74 R HA 0.403 4.711 4.340 -0.054 0.000 0.340 74 R C -0.500 175.757 176.300 -0.072 0.000 1.043 74 R CA -0.316 55.697 56.100 -0.146 0.000 0.883 74 R CB 0.329 30.226 30.300 -0.672 0.000 1.078 74 R HN 0.972 nan 8.270 nan 0.000 0.462 75 D N 1.293 121.705 120.400 0.020 0.000 2.781 75 D HA 0.165 4.773 4.640 -0.054 0.000 0.295 75 D C -0.218 176.115 176.300 0.055 0.000 1.143 75 D CA -0.681 53.321 54.000 0.003 0.000 1.076 75 D CB 0.332 41.115 40.800 -0.029 0.000 1.444 75 D HN 0.201 nan 8.370 nan 0.000 0.567 76 D N -0.907 119.519 120.400 0.044 0.000 2.264 76 D HA -0.047 4.561 4.640 -0.054 0.000 0.208 76 D C 1.478 177.841 176.300 0.106 0.000 0.966 76 D CA 1.201 55.243 54.000 0.071 0.000 0.864 76 D CB -0.260 40.569 40.800 0.048 0.000 0.933 76 D HN 0.420 nan 8.370 nan 0.000 0.499 77 T N -0.479 114.136 114.554 0.101 0.000 2.857 77 T HA -0.084 4.234 4.350 -0.054 0.000 0.266 77 T C 2.060 176.896 174.700 0.226 0.000 1.048 77 T CA 1.782 63.965 62.100 0.139 0.000 1.139 77 T CB -0.077 68.855 68.868 0.105 0.000 0.874 77 T HN 0.341 nan 8.240 nan 0.000 0.455 78 T N -0.330 114.368 114.554 0.239 0.000 3.015 78 T HA 0.208 4.526 4.350 -0.054 0.000 0.250 78 T C 1.834 176.876 174.700 0.570 0.000 1.057 78 T CA -0.041 62.274 62.100 0.359 0.000 1.066 78 T CB 0.023 69.004 68.868 0.189 0.000 0.959 78 T HN 0.185 nan 8.240 nan 0.000 0.488 79 R N 1.648 122.430 120.500 0.470 0.000 2.133 79 R HA -0.171 4.137 4.340 -0.054 0.000 0.245 79 R C 0.939 177.594 176.300 0.592 0.000 1.137 79 R CA 2.373 58.764 56.100 0.485 0.000 0.947 79 R CB -0.410 30.004 30.300 0.191 0.000 0.865 79 R HN 0.333 nan 8.270 nan 0.000 0.437 80 D N -1.362 119.270 120.400 0.386 0.000 2.340 80 D HA 0.011 4.619 4.640 -0.054 0.000 0.217 80 D C 1.004 177.485 176.300 0.302 0.000 1.081 80 D CA 0.913 55.101 54.000 0.313 0.000 0.842 80 D CB 1.018 41.934 40.800 0.195 0.000 0.934 80 D HN 0.508 nan 8.370 nan 0.000 0.511 81 T N -3.035 111.738 114.554 0.365 0.000 3.019 81 T HA 0.130 4.448 4.350 -0.054 0.000 0.247 81 T C 0.725 175.599 174.700 0.290 0.000 0.992 81 T CA -0.369 61.915 62.100 0.308 0.000 1.036 81 T CB -0.039 69.034 68.868 0.343 0.000 1.063 81 T HN -0.153 nan 8.240 nan 0.000 0.476 82 F N 1.768 121.728 119.950 0.016 0.000 2.506 82 F HA 0.408 4.903 4.527 -0.053 0.000 0.351 82 F C 0.073 175.633 175.800 -0.401 0.000 1.136 82 F CA -1.298 56.451 58.000 -0.417 0.000 1.298 82 F CB 0.533 38.731 39.000 -1.338 0.000 1.145 82 F HN 0.264 nan 8.300 nan 0.000 0.593 83 W N 7.172 128.172 121.300 -0.501 0.000 2.497 83 W HA 0.247 4.875 4.660 -0.052 0.000 0.354 83 W C -1.374 175.006 176.519 -0.230 0.000 1.111 83 W CA -1.599 55.454 57.345 -0.486 0.000 1.510 83 W CB -0.363 28.770 29.460 -0.545 0.000 1.466 83 W HN 0.387 nan 8.180 nan 0.000 0.409 84 W N 4.310 125.641 121.300 0.051 0.000 2.376 84 W HA 0.437 5.065 4.660 -0.053 0.000 0.322 84 W C 1.300 177.690 176.519 -0.215 0.000 1.160 84 W CA -0.372 56.959 57.345 -0.024 0.000 1.218 84 W CB 1.146 30.645 29.460 0.064 0.000 1.205 84 W HN 0.487 nan 8.180 nan 0.000 0.559 85 A N 1.382 124.256 122.820 0.089 0.000 2.119 85 A HA -0.171 4.117 4.320 -0.054 0.000 0.217 85 A C 1.442 179.010 177.584 -0.027 0.000 1.153 85 A CA 1.729 53.704 52.037 -0.103 0.000 0.692 85 A CB -0.422 18.523 19.000 -0.091 0.000 0.799 85 A HN 0.698 nan 8.150 nan 0.000 0.458 86 D N -1.881 118.554 120.400 0.058 0.000 2.395 86 D HA 0.045 4.653 4.640 -0.054 0.000 0.213 86 D C 0.384 176.717 176.300 0.055 0.000 1.110 86 D CA 0.099 54.118 54.000 0.032 0.000 0.835 86 D CB 0.004 40.806 40.800 0.005 0.000 0.965 86 D HN 0.089 nan 8.370 nan 0.000 0.505 87 K N 0.895 121.366 120.400 0.118 0.000 2.681 87 K HA 0.306 4.593 4.320 -0.054 0.000 0.211 87 K C 0.990 177.683 176.600 0.155 0.000 1.075 87 K CA -0.007 56.370 56.287 0.151 0.000 1.141 87 K CB 0.375 33.023 32.500 0.246 0.000 0.896 87 K HN 0.244 nan 8.250 nan 0.000 0.470 88 G N 1.328 110.188 108.800 0.101 0.000 2.258 88 G HA2 -0.387 3.541 3.960 -0.054 0.000 0.274 88 G HA3 -0.387 3.541 3.960 -0.054 0.000 0.274 88 G C 0.641 175.617 174.900 0.126 0.000 1.021 88 G CA 1.227 46.377 45.100 0.084 0.000 0.798 88 G HN 0.476 nan 8.290 nan 0.000 0.507 89 K N -0.130 120.399 120.400 0.215 0.000 2.681 89 K HA 0.735 5.022 4.320 -0.054 0.000 0.211 89 K C 1.595 178.448 176.600 0.423 0.000 1.075 89 K CA 0.794 57.286 56.287 0.341 0.000 1.141 89 K CB -0.195 32.650 32.500 0.574 0.000 0.896 89 K HN 2.208 nan 8.250 nan 0.000 0.470 90 G N -0.323 108.595 108.800 0.197 0.000 2.545 90 G HA2 0.393 4.321 3.960 -0.054 0.000 0.279 90 G HA3 0.393 4.321 3.960 -0.054 0.000 0.279 90 G C 0.339 175.314 174.900 0.126 0.000 1.131 90 G CA 0.409 45.587 45.100 0.131 0.000 1.100 90 G HN 1.983 nan 8.290 nan 0.000 0.525 91 K N -1.590 118.765 120.400 -0.075 0.000 6.691 91 K HA 0.285 4.573 4.320 -0.054 0.000 0.741 91 K C 0.425 176.813 176.600 -0.353 0.000 2.096 91 K CA 1.979 58.166 56.287 -0.166 0.000 1.671 91 K CB -1.546 30.910 32.500 -0.073 0.000 1.891 91 K HN 2.969 nan 8.250 nan 0.000 0.314 92 N N -0.810 117.593 118.700 -0.495 0.000 3.185 92 N HA 0.567 5.275 4.740 -0.054 0.000 0.238 92 N C -0.559 174.709 175.510 -0.403 0.000 1.451 92 N CA -0.318 52.341 53.050 -0.653 0.000 0.888 92 N CB 1.280 38.865 38.487 -1.503 0.000 1.413 92 N HN 0.157 nan 8.380 nan 0.000 0.511 93 D N -0.750 119.457 120.400 -0.322 0.000 2.340 93 D HA 0.069 4.677 4.640 -0.054 0.000 0.217 93 D C -0.590 175.609 176.300 -0.169 0.000 1.081 93 D CA 0.201 54.074 54.000 -0.211 0.000 0.842 93 D CB -0.535 40.172 40.800 -0.156 0.000 0.934 93 D HN 0.532 nan 8.370 nan 0.000 0.511 94 N N 1.643 120.239 118.700 -0.174 0.000 2.895 94 N HA 0.051 4.759 4.740 -0.054 0.000 0.277 94 N C -0.263 175.314 175.510 0.113 0.000 1.185 94 N CA 0.076 53.113 53.050 -0.021 0.000 1.106 94 N CB 0.438 38.935 38.487 0.017 0.000 1.422 94 N HN -0.100 nan 8.380 nan 0.000 0.521 95 K N 2.536 122.960 120.400 0.040 0.000 2.234 95 K HA 0.251 4.539 4.320 -0.054 0.000 0.282 95 K C -2.247 174.524 176.600 0.285 0.000 1.039 95 K CA -1.747 54.585 56.287 0.076 0.000 0.928 95 K CB 0.913 33.283 32.500 -0.217 0.000 1.039 95 K HN 0.217 nan 8.250 nan 0.000 0.470 96 P HA 0.103 nan 4.420 nan 0.000 0.275 96 P C -0.791 176.592 177.300 0.138 0.000 1.228 96 P CA -0.148 62.967 63.100 0.025 0.000 0.786 96 P CB 0.961 32.447 31.700 -0.356 0.000 0.927 97 L N 1.952 123.234 121.223 0.099 0.000 2.401 97 L HA 0.305 4.613 4.340 -0.054 0.000 0.266 97 L C 0.432 177.317 176.870 0.025 0.000 0.991 97 L CA -0.781 54.118 54.840 0.099 0.000 0.818 97 L CB 2.451 44.624 42.059 0.190 0.000 1.321 97 L HN 0.478 nan 8.230 nan 0.000 0.413 98 S N 2.687 118.396 115.700 0.014 0.000 2.592 98 S HA 0.314 4.752 4.470 -0.054 0.000 0.271 98 S C -2.062 172.572 174.600 0.056 0.000 1.326 98 S CA -0.985 57.219 58.200 0.006 0.000 1.024 98 S CB 1.235 64.437 63.200 0.003 0.000 0.921 98 S HN 0.480 nan 8.310 nan 0.000 0.527 99 P HA -0.092 nan 4.420 nan 0.000 0.216 99 P C 0.972 178.340 177.300 0.113 0.000 1.150 99 P CA 1.220 64.361 63.100 0.069 0.000 0.837 99 P CB 0.044 31.749 31.700 0.008 0.000 0.786 100 E N -1.266 118.964 120.200 0.050 0.000 2.047 100 E HA -0.150 4.168 4.350 -0.054 0.000 0.191 100 E C 2.144 178.756 176.600 0.020 0.000 0.987 100 E CA 1.847 58.252 56.400 0.009 0.000 0.799 100 E CB -1.354 28.357 29.700 0.018 0.000 0.752 100 E HN 0.259 nan 8.360 nan 0.000 0.449 101 T N -0.188 114.413 114.554 0.078 0.000 2.904 101 T HA -0.171 4.147 4.350 -0.054 0.000 0.267 101 T C 1.572 176.279 174.700 0.011 0.000 1.059 101 T CA 0.917 63.068 62.100 0.084 0.000 1.137 101 T CB -0.394 68.493 68.868 0.032 0.000 0.879 101 T HN 0.460 nan 8.240 nan 0.000 0.467 102 W N 1.864 123.105 121.300 -0.098 0.000 2.302 102 W HA -0.288 4.340 4.660 -0.054 0.000 0.320 102 W C 1.956 178.396 176.519 -0.131 0.000 1.241 102 W CA 2.094 59.373 57.345 -0.110 0.000 1.264 102 W CB -0.641 28.777 29.460 -0.071 0.000 1.154 102 W HN 0.460 nan 8.180 nan 0.000 0.483 103 Q N -0.749 118.987 119.800 -0.106 0.000 2.096 103 Q HA -0.276 4.031 4.340 -0.054 0.000 0.204 103 Q C 1.957 177.736 176.000 -0.369 0.000 0.982 103 Q CA 2.264 57.911 55.803 -0.260 0.000 0.850 103 Q CB -0.751 27.893 28.738 -0.157 0.000 0.901 103 Q HN 0.549 nan 8.270 nan 0.000 0.422 104 H N 0.278 119.226 119.070 -0.204 0.000 2.352 104 H HA -0.104 4.420 4.556 -0.054 0.000 0.299 104 H C 2.070 177.201 175.328 -0.328 0.000 1.097 104 H CA 1.332 57.250 56.048 -0.216 0.000 1.311 104 H CB 0.012 29.671 29.762 -0.172 0.000 1.377 104 H HN 0.129 nan 8.280 nan 0.000 0.504 105 L N 0.366 121.356 121.223 -0.388 0.000 2.093 105 L HA -0.173 4.135 4.340 -0.054 0.000 0.208 105 L C 2.461 179.000 176.870 -0.551 0.000 1.085 105 L CA 1.256 55.694 54.840 -0.671 0.000 0.755 105 L CB -0.306 41.192 42.059 -0.934 0.000 0.904 105 L HN 0.246 nan 8.230 nan 0.000 0.435 106 K N 0.331 120.342 120.400 -0.649 0.000 2.103 106 K HA -0.105 4.183 4.320 -0.054 0.000 0.204 106 K C 2.082 178.528 176.600 -0.257 0.000 1.052 106 K CA 1.143 57.117 56.287 -0.522 0.000 0.945 106 K CB -0.189 31.934 32.500 -0.628 0.000 0.722 106 K HN 0.291 nan 8.250 nan 0.000 0.443 107 G N 1.526 110.200 108.800 -0.209 0.000 2.440 107 G HA2 -0.244 3.684 3.960 -0.054 0.000 0.218 107 G HA3 -0.244 3.684 3.960 -0.054 0.000 0.218 107 G C 1.465 176.323 174.900 -0.070 0.000 1.154 107 G CA 0.876 45.911 45.100 -0.108 0.000 0.767 107 G HN 0.197 nan 8.290 nan 0.000 0.552 108 L N 0.101 121.281 121.223 -0.072 0.000 1.994 108 L HA -0.109 4.198 4.340 -0.054 0.000 0.208 108 L C 3.019 179.898 176.870 0.016 0.000 1.071 108 L CA 0.771 55.609 54.840 -0.003 0.000 0.745 108 L CB -0.741 41.344 42.059 0.044 0.000 0.892 108 L HN 0.102 nan 8.230 nan 0.000 0.431 109 V N -0.162 119.759 119.914 0.012 0.000 2.270 109 V HA -0.269 3.818 4.120 -0.054 0.000 0.245 109 V C 2.793 178.865 176.094 -0.037 0.000 1.043 109 V CA 2.330 64.628 62.300 -0.004 0.000 1.014 109 V CB -1.194 30.619 31.823 -0.017 0.000 0.645 109 V HN 0.692 nan 8.190 nan 0.000 0.447 110 T N -0.759 113.765 114.554 -0.050 0.000 2.759 110 T HA -0.273 4.045 4.350 -0.054 0.000 0.269 110 T C 1.955 176.644 174.700 -0.018 0.000 1.042 110 T CA 1.605 63.687 62.100 -0.030 0.000 1.140 110 T CB -0.458 68.395 68.868 -0.025 0.000 0.864 110 T HN 0.417 nan 8.240 nan 0.000 0.455 111 R N 0.688 121.177 120.500 -0.019 0.000 2.115 111 R HA -0.034 4.273 4.340 -0.054 0.000 0.230 111 R C 2.753 179.048 176.300 -0.008 0.000 1.111 111 R CA 1.441 57.535 56.100 -0.009 0.000 0.976 111 R CB -0.325 29.972 30.300 -0.005 0.000 0.870 111 R HN 0.427 nan 8.270 nan 0.000 0.445 112 Q N 1.069 120.861 119.800 -0.014 0.000 2.119 112 Q HA -0.051 4.257 4.340 -0.054 0.000 0.201 112 Q C 1.721 177.702 176.000 -0.031 0.000 0.972 112 Q CA 1.481 57.272 55.803 -0.021 0.000 0.847 112 Q CB -0.046 28.672 28.738 -0.034 0.000 0.903 112 Q HN 0.340 nan 8.270 nan 0.000 0.433 113 L N -0.020 121.183 121.223 -0.033 0.000 2.418 113 L HA 0.132 4.439 4.340 -0.054 0.000 0.218 113 L C 0.554 177.415 176.870 -0.015 0.000 1.125 113 L CA -0.123 54.696 54.840 -0.034 0.000 0.835 113 L CB -0.070 41.968 42.059 -0.035 0.000 0.953 113 L HN -0.038 nan 8.230 nan 0.000 0.454 114 S N 0.085 115.781 115.700 -0.006 0.000 2.562 114 S HA 0.313 4.751 4.470 -0.054 0.000 0.281 114 S C 1.172 175.781 174.600 0.014 0.000 1.333 114 S CA 0.334 58.538 58.200 0.008 0.000 1.052 114 S CB 1.036 64.241 63.200 0.008 0.000 0.884 114 S HN 0.546 nan 8.310 nan 0.000 0.506 115 G N 1.833 110.655 108.800 0.038 0.000 2.168 115 G HA2 -0.222 3.706 3.960 -0.054 0.000 0.257 115 G HA3 -0.222 3.706 3.960 -0.054 0.000 0.257 115 G C -0.116 174.795 174.900 0.018 0.000 0.997 115 G CA 0.219 45.350 45.100 0.050 0.000 0.708 115 G HN 0.469 nan 8.290 nan 0.000 0.520 116 K N -0.468 119.935 120.400 0.006 0.000 2.221 116 K HA 0.520 4.808 4.320 -0.054 0.000 0.243 116 K C 0.452 177.026 176.600 -0.042 0.000 0.968 116 K CA -1.243 55.029 56.287 -0.024 0.000 0.846 116 K CB 1.246 33.724 32.500 -0.037 0.000 1.141 116 K HN 0.287 nan 8.250 nan 0.000 0.434 117 R N 1.691 122.142 120.500 -0.081 0.000 2.347 117 R HA 0.164 4.472 4.340 -0.054 0.000 0.304 117 R C -0.752 175.396 176.300 -0.253 0.000 1.072 117 R CA -0.364 55.639 56.100 -0.161 0.000 0.980 117 R CB 0.230 30.416 30.300 -0.189 0.000 0.986 117 R HN 0.183 nan 8.270 nan 0.000 0.448 118 L N 5.762 126.825 121.223 -0.267 0.000 2.334 118 L HA 0.471 4.779 4.340 -0.054 0.000 0.276 118 L C -0.771 175.865 176.870 -0.389 0.000 1.014 118 L CA -0.574 54.119 54.840 -0.244 0.000 0.815 118 L CB 1.411 43.425 42.059 -0.074 0.000 1.268 118 L HN 0.527 nan 8.230 nan 0.000 0.428 119 F N 1.902 121.838 119.950 -0.024 0.000 2.404 119 F HA 0.582 5.077 4.527 -0.053 0.000 0.339 119 F C 0.267 176.057 175.800 -0.018 0.000 1.105 119 F CA -0.827 57.154 58.000 -0.031 0.000 1.087 119 F CB 1.413 40.376 39.000 -0.061 0.000 1.143 119 F HN -0.027 nan 8.300 nan 0.000 0.491 120 V N 4.353 124.358 119.914 0.151 0.000 2.376 120 V HA 0.418 4.506 4.120 -0.054 0.000 0.287 120 V C -0.644 175.429 176.094 -0.036 0.000 1.015 120 V CA -0.742 61.629 62.300 0.118 0.000 0.834 120 V CB 1.607 33.570 31.823 0.234 0.000 1.001 120 V HN 0.521 nan 8.190 nan 0.000 0.428 121 V N 3.939 123.843 119.914 -0.016 0.000 2.384 121 V HA 0.476 4.564 4.120 -0.054 0.000 0.287 121 V C -0.508 175.535 176.094 -0.084 0.000 1.020 121 V CA -0.655 61.558 62.300 -0.146 0.000 0.850 121 V CB 1.870 33.599 31.823 -0.155 0.000 0.987 121 V HN 0.760 nan 8.190 nan 0.000 0.436 122 D N 3.736 123.919 120.400 -0.361 0.000 2.198 122 D HA 0.798 5.405 4.640 -0.054 0.000 0.245 122 D C 0.019 176.032 176.300 -0.477 0.000 1.079 122 D CA 0.288 53.932 54.000 -0.592 0.000 0.854 122 D CB 2.094 42.101 40.800 -1.322 0.000 1.148 122 D HN 0.818 nan 8.370 nan 0.000 0.456 123 A N 1.505 124.205 122.820 -0.200 0.000 2.599 123 A HA 0.685 4.972 4.320 -0.054 0.000 0.290 123 A C -1.616 175.997 177.584 0.049 0.000 1.101 123 A CA -0.738 51.257 52.037 -0.071 0.000 0.674 123 A CB 0.873 19.973 19.000 0.166 0.000 1.277 123 A HN 0.301 nan 8.150 nan 0.000 0.419 124 F N -0.300 119.914 119.950 0.440 0.000 2.422 124 F HA 0.607 5.101 4.527 -0.054 0.000 0.333 124 F C 0.488 176.570 175.800 0.469 0.000 1.095 124 F CA -1.048 57.187 58.000 0.391 0.000 1.038 124 F CB 1.755 40.930 39.000 0.292 0.000 1.156 124 F HN 0.562 nan 8.300 nan 0.000 0.483 125 C N 2.854 122.520 119.300 0.609 0.000 2.271 125 C HA 0.838 5.266 4.460 -0.054 0.000 0.323 125 C C 0.022 175.168 174.990 0.261 0.000 1.245 125 C CA 0.067 59.358 59.018 0.455 0.000 1.548 125 C CB -0.751 27.245 27.740 0.426 0.000 2.214 125 C HN 1.192 nan 8.230 nan 0.000 0.477 126 G N 4.370 113.345 108.800 0.293 0.000 2.906 126 G HA2 0.343 4.271 3.960 -0.054 0.000 0.686 126 G HA3 0.343 4.271 3.960 -0.054 0.000 0.686 126 G C 0.205 175.299 174.900 0.324 0.000 1.170 126 G CA -0.233 45.089 45.100 0.370 0.000 0.775 126 G HN 1.656 nan 8.290 nan 0.000 0.630 127 A N 1.599 124.667 122.820 0.414 0.000 2.119 127 A HA 0.286 4.574 4.320 -0.054 0.000 0.216 127 A C 1.045 178.641 177.584 0.021 0.000 1.152 127 A CA 1.316 53.485 52.037 0.220 0.000 0.708 127 A CB -0.108 19.060 19.000 0.281 0.000 0.805 127 A HN 0.750 nan 8.150 nan 0.000 0.460 128 N N -0.007 118.636 118.700 -0.095 0.000 2.424 128 N HA 0.345 5.052 4.740 -0.054 0.000 0.271 128 N C -2.353 173.045 175.510 -0.187 0.000 0.985 128 N CA -1.789 51.133 53.050 -0.213 0.000 0.921 128 N CB 1.652 39.883 38.487 -0.426 0.000 1.149 128 N HN -0.139 nan 8.380 nan 0.000 0.492 129 P HA -0.248 nan 4.420 nan 0.000 0.217 129 P C 0.725 177.938 177.300 -0.145 0.000 1.148 129 P CA 1.303 64.275 63.100 -0.213 0.000 0.834 129 P CB 0.252 31.854 31.700 -0.164 0.000 0.783 130 D N -1.314 119.010 120.400 -0.127 0.000 2.162 130 D HA -0.093 4.515 4.640 -0.054 0.000 0.203 130 D C 1.343 177.605 176.300 -0.063 0.000 0.967 130 D CA 1.750 55.696 54.000 -0.089 0.000 0.840 130 D CB -0.537 40.203 40.800 -0.099 0.000 0.972 130 D HN 0.159 nan 8.370 nan 0.000 0.482 131 T N -2.584 111.927 114.554 -0.071 0.000 3.040 131 T HA 0.165 4.483 4.350 -0.054 0.000 0.266 131 T C 0.855 175.568 174.700 0.021 0.000 1.005 131 T CA -0.691 61.407 62.100 -0.003 0.000 0.906 131 T CB -0.181 68.716 68.868 0.049 0.000 1.082 131 T HN 0.218 nan 8.240 nan 0.000 0.531 132 R N 1.553 122.052 120.500 -0.002 0.000 2.543 132 R HA 0.503 4.811 4.340 -0.054 0.000 0.277 132 R C -0.565 175.787 176.300 0.087 0.000 1.074 132 R CA -0.615 55.512 56.100 0.046 0.000 1.076 132 R CB 0.346 30.644 30.300 -0.002 0.000 0.993 132 R HN 0.218 nan 8.270 nan 0.000 0.459 133 L N 2.141 123.449 121.223 0.143 0.000 2.326 133 L HA 0.188 4.496 4.340 -0.054 0.000 0.278 133 L C -0.048 177.015 176.870 0.321 0.000 1.092 133 L CA -0.506 54.443 54.840 0.181 0.000 0.810 133 L CB 1.828 43.965 42.059 0.130 0.000 1.153 133 L HN 0.765 nan 8.230 nan 0.000 0.439 134 S N 2.493 118.336 115.700 0.237 0.000 2.464 134 S HA 0.344 4.782 4.470 -0.054 0.000 0.313 134 S C -0.127 174.601 174.600 0.214 0.000 1.078 134 S CA -0.603 57.692 58.200 0.159 0.000 1.096 134 S CB 0.591 63.544 63.200 -0.412 0.000 1.032 134 S HN 0.271 nan 8.310 nan 0.000 0.498 135 V N 3.985 124.063 119.914 0.274 0.000 2.481 135 V HA 0.478 4.565 4.120 -0.054 0.000 0.286 135 V C 0.393 176.464 176.094 -0.038 0.000 1.042 135 V CA -0.867 61.418 62.300 -0.025 0.000 0.928 135 V CB 1.352 32.920 31.823 -0.424 0.000 0.986 135 V HN 0.706 nan 8.190 nan 0.000 0.462 136 R N 3.652 124.059 120.500 -0.156 0.000 2.310 136 R HA 0.527 4.835 4.340 -0.054 0.000 0.324 136 R C -1.569 174.534 176.300 -0.328 0.000 0.955 136 R CA -0.410 55.629 56.100 -0.102 0.000 0.830 136 R CB 0.664 30.988 30.300 0.039 0.000 1.154 136 R HN 0.565 nan 8.270 nan 0.000 0.458 137 F N 5.605 125.491 119.950 -0.107 0.000 2.420 137 F HA 0.456 4.951 4.527 -0.054 0.000 0.342 137 F C 0.238 175.989 175.800 -0.082 0.000 1.113 137 F CA -0.740 57.188 58.000 -0.120 0.000 1.059 137 F CB 1.356 40.257 39.000 -0.165 0.000 1.128 137 F HN 0.238 nan 8.300 nan 0.000 0.475 138 I N 2.643 123.257 120.570 0.074 0.000 2.410 138 I HA 0.414 4.551 4.170 -0.054 0.000 0.286 138 I C -0.241 175.888 176.117 0.020 0.000 1.009 138 I CA -0.312 61.014 61.300 0.043 0.000 1.111 138 I CB 2.056 40.050 38.000 -0.009 0.000 1.262 138 I HN 0.554 nan 8.210 nan 0.000 0.443 139 T N 3.164 117.748 114.554 0.050 0.000 2.883 139 T HA 0.293 4.610 4.350 -0.054 0.000 0.301 139 T C 0.255 175.006 174.700 0.086 0.000 1.158 139 T CA -0.475 61.623 62.100 -0.002 0.000 1.007 139 T CB 1.795 70.617 68.868 -0.077 0.000 1.186 139 T HN 0.818 nan 8.240 nan 0.000 0.499 140 E N 1.506 121.697 120.200 -0.015 0.000 2.481 140 E HA 0.336 4.654 4.350 -0.054 0.000 0.198 140 E C -0.359 176.304 176.600 0.105 0.000 1.027 140 E CA -0.236 56.186 56.400 0.037 0.000 0.900 140 E CB 0.550 30.212 29.700 -0.064 0.000 0.993 140 E HN 0.246 nan 8.360 nan 0.000 0.482 141 V N 1.757 121.636 119.914 -0.058 0.000 2.384 141 V HA 0.372 4.460 4.120 -0.054 0.000 0.287 141 V C 1.098 176.970 176.094 -0.369 0.000 1.020 141 V CA -0.086 62.089 62.300 -0.209 0.000 0.850 141 V CB 1.249 32.721 31.823 -0.585 0.000 0.987 141 V HN 0.328 nan 8.190 nan 0.000 0.436 142 A N 6.158 128.764 122.820 -0.356 0.000 1.908 142 A HA -0.144 4.144 4.320 -0.054 0.000 0.218 142 A C 1.802 179.191 177.584 -0.326 0.000 1.181 142 A CA 2.110 53.694 52.037 -0.755 0.000 0.627 142 A CB -0.428 18.382 19.000 -0.317 0.000 0.818 142 A HN 1.051 nan 8.150 nan 0.000 0.445 143 W N -0.244 121.019 121.300 -0.061 0.000 2.519 143 W HA -0.087 4.541 4.660 -0.054 0.000 0.266 143 W C 1.403 177.944 176.519 0.038 0.000 1.253 143 W CA 0.843 58.222 57.345 0.057 0.000 1.274 143 W CB -0.719 28.802 29.460 0.102 0.000 1.114 143 W HN 0.436 nan 8.180 nan 0.000 0.596 144 Q N 1.180 120.743 119.800 -0.395 0.000 2.167 144 Q HA -0.086 4.222 4.340 -0.054 0.000 0.202 144 Q C 2.733 178.660 176.000 -0.120 0.000 0.970 144 Q CA 1.927 57.529 55.803 -0.336 0.000 0.855 144 Q CB -0.344 28.034 28.738 -0.600 0.000 0.911 144 Q HN 0.352 nan 8.270 nan 0.000 0.438 145 A N 0.540 123.234 122.820 -0.212 0.000 1.929 145 A HA -0.209 4.079 4.320 -0.054 0.000 0.216 145 A C 1.870 179.393 177.584 -0.102 0.000 1.176 145 A CA 1.504 53.411 52.037 -0.216 0.000 0.628 145 A CB -0.578 18.171 19.000 -0.419 0.000 0.816 145 A HN 0.341 nan 8.150 nan 0.000 0.444 146 H N -1.043 117.952 119.070 -0.124 0.000 2.326 146 H HA -0.116 4.408 4.556 -0.053 0.000 0.301 146 H C 1.720 177.070 175.328 0.037 0.000 1.081 146 H CA 1.644 57.685 56.048 -0.012 0.000 1.334 146 H CB -0.712 29.112 29.762 0.104 0.000 1.385 146 H HN 0.435 nan 8.280 nan 0.000 0.504 147 F N 1.156 121.112 119.950 0.009 0.000 2.095 147 F HA -0.230 4.264 4.527 -0.054 0.000 0.298 147 F C 2.566 178.280 175.800 -0.142 0.000 1.104 147 F CA 2.416 60.354 58.000 -0.103 0.000 1.232 147 F CB -0.655 38.311 39.000 -0.057 0.000 0.987 147 F HN 0.098 nan 8.300 nan 0.000 0.475 148 V N -1.317 118.570 119.914 -0.044 0.000 2.548 148 V HA -0.195 3.893 4.120 -0.054 0.000 0.249 148 V C 2.328 178.268 176.094 -0.257 0.000 1.055 148 V CA 2.041 64.153 62.300 -0.314 0.000 1.065 148 V CB -1.098 30.075 31.823 -1.083 0.000 0.681 148 V HN 0.421 nan 8.190 nan 0.000 0.462 149 K N 0.508 120.789 120.400 -0.198 0.000 2.057 149 K HA -0.208 4.080 4.320 -0.054 0.000 0.207 149 K C 2.107 178.684 176.600 -0.039 0.000 1.049 149 K CA 1.879 58.068 56.287 -0.164 0.000 0.931 149 K CB -0.193 32.131 32.500 -0.293 0.000 0.714 149 K HN 0.528 nan 8.250 nan 0.000 0.440 150 N N 0.340 119.031 118.700 -0.015 0.000 2.058 150 N HA -0.124 4.584 4.740 -0.054 0.000 0.191 150 N C 1.594 176.944 175.510 -0.267 0.000 1.037 150 N CA 1.364 54.353 53.050 -0.102 0.000 0.848 150 N CB -0.107 38.228 38.487 -0.252 0.000 1.021 150 N HN 0.194 nan 8.380 nan 0.000 0.422 151 M N -0.813 118.528 119.600 -0.430 0.000 2.514 151 M HA 0.179 4.627 4.480 -0.054 0.000 0.258 151 M C 0.049 176.077 176.300 -0.454 0.000 1.119 151 M CA 0.253 55.224 55.300 -0.549 0.000 1.111 151 M CB -0.539 31.538 32.600 -0.872 0.000 1.390 151 M HN -0.093 nan 8.290 nan 0.000 0.475 152 F N -0.493 119.331 119.950 -0.209 0.000 2.509 152 F HA 0.470 4.965 4.527 -0.053 0.000 0.334 152 F C 0.566 176.381 175.800 0.025 0.000 1.060 152 F CA -1.057 56.919 58.000 -0.040 0.000 0.997 152 F CB 0.883 39.889 39.000 0.010 0.000 1.271 152 F HN -0.267 nan 8.300 nan 0.000 0.488 153 I N 1.997 122.768 120.570 0.335 0.000 2.452 153 I HA 0.178 4.315 4.170 -0.054 0.000 0.287 153 I C -0.129 176.144 176.117 0.260 0.000 1.079 153 I CA -0.095 61.388 61.300 0.304 0.000 1.387 153 I CB 0.444 38.690 38.000 0.411 0.000 1.404 153 I HN 0.333 nan 8.210 nan 0.000 0.522 154 R N 7.350 127.961 120.500 0.185 0.000 2.242 154 R HA 0.291 4.599 4.340 -0.054 0.000 0.334 154 R C -2.267 174.111 176.300 0.129 0.000 1.071 154 R CA -1.561 54.593 56.100 0.091 0.000 0.922 154 R CB 0.025 30.383 30.300 0.097 0.000 1.023 154 R HN 0.320 nan 8.270 nan 0.000 0.458 155 P HA 0.046 nan 4.420 nan 0.000 0.271 155 P C 0.030 177.427 177.300 0.160 0.000 1.218 155 P CA 0.068 63.275 63.100 0.178 0.000 0.780 155 P CB 0.673 32.367 31.700 -0.010 0.000 0.901 156 S N 1.484 117.316 115.700 0.220 0.000 2.549 156 S HA -0.067 4.371 4.470 -0.054 0.000 0.278 156 S C 1.188 175.864 174.600 0.127 0.000 1.344 156 S CA 0.231 58.523 58.200 0.153 0.000 1.025 156 S CB -0.103 63.194 63.200 0.162 0.000 0.851 156 S HN 0.447 nan 8.310 nan 0.000 0.530 157 D N 1.367 121.824 120.400 0.095 0.000 2.182 157 D HA 0.009 4.616 4.640 -0.054 0.000 0.201 157 D C 2.225 178.593 176.300 0.112 0.000 0.986 157 D CA 1.760 55.814 54.000 0.090 0.000 0.847 157 D CB -0.483 40.359 40.800 0.070 0.000 0.942 157 D HN 0.875 nan 8.370 nan 0.000 0.467 158 E N 1.102 121.374 120.200 0.119 0.000 2.158 158 E HA -0.128 4.190 4.350 -0.054 0.000 0.191 158 E C 1.864 178.567 176.600 0.171 0.000 0.982 158 E CA 0.854 57.328 56.400 0.123 0.000 0.823 158 E CB -0.681 29.080 29.700 0.102 0.000 0.766 158 E HN 0.445 nan 8.360 nan 0.000 0.468 159 E N 0.041 120.378 120.200 0.229 0.000 2.107 159 E HA 0.008 4.326 4.350 -0.054 0.000 0.191 159 E C 2.273 179.105 176.600 0.387 0.000 0.982 159 E CA 0.819 57.434 56.400 0.357 0.000 0.809 159 E CB -0.123 29.894 29.700 0.529 0.000 0.756 159 E HN 0.452 nan 8.360 nan 0.000 0.459 160 L N 0.688 122.067 121.223 0.261 0.000 2.046 160 L HA -0.201 4.107 4.340 -0.054 0.000 0.208 160 L C 2.604 179.609 176.870 0.225 0.000 1.077 160 L CA 1.017 55.983 54.840 0.210 0.000 0.747 160 L CB -0.503 41.631 42.059 0.126 0.000 0.896 160 L HN 0.167 nan 8.230 nan 0.000 0.432 161 A N 0.128 123.052 122.820 0.174 0.000 1.902 161 A HA -0.136 4.152 4.320 -0.054 0.000 0.217 161 A C 2.148 179.818 177.584 0.143 0.000 1.181 161 A CA 1.804 53.919 52.037 0.130 0.000 0.623 161 A CB -1.028 18.030 19.000 0.097 0.000 0.818 161 A HN 0.455 nan 8.150 nan 0.000 0.443 162 G N -2.165 106.740 108.800 0.176 0.000 3.233 162 G HA2 0.296 4.224 3.960 -0.054 0.000 0.227 162 G HA3 0.296 4.224 3.960 -0.054 0.000 0.227 162 G C 0.130 175.156 174.900 0.210 0.000 1.175 162 G CA -0.490 44.706 45.100 0.161 0.000 0.781 162 G HN 0.317 nan 8.290 nan 0.000 0.542 163 F N 2.077 122.095 119.950 0.114 0.000 2.571 163 F HA 0.400 4.895 4.527 -0.054 0.000 0.384 163 F C 0.704 176.570 175.800 0.109 0.000 1.058 163 F CA 0.307 58.385 58.000 0.129 0.000 1.200 163 F CB 0.546 39.614 39.000 0.114 0.000 1.077 163 F HN 0.063 nan 8.300 nan 0.000 0.558 164 K N 7.285 127.568 120.400 -0.196 0.000 2.507 164 K HA 0.497 4.785 4.320 -0.054 0.000 0.253 164 K C -2.983 173.506 176.600 -0.185 0.000 0.969 164 K CA -1.974 54.267 56.287 -0.077 0.000 0.908 164 K CB 0.270 32.748 32.500 -0.036 0.000 1.127 164 K HN 0.385 nan 8.250 nan 0.000 0.437 165 P HA 0.170 nan 4.420 nan 0.000 0.268 165 P C -0.392 176.931 177.300 0.037 0.000 1.204 165 P CA -0.004 63.139 63.100 0.070 0.000 0.768 165 P CB 1.053 32.882 31.700 0.214 0.000 0.842 166 D N 0.866 121.298 120.400 0.053 0.000 2.392 166 D HA 0.188 4.796 4.640 -0.054 0.000 0.206 166 D C -0.398 176.010 176.300 0.180 0.000 1.046 166 D CA 0.680 54.743 54.000 0.105 0.000 0.865 166 D CB 0.199 41.085 40.800 0.144 0.000 0.969 166 D HN 0.243 nan 8.370 nan 0.000 0.509 167 F N 0.111 120.055 119.950 -0.011 0.000 2.635 167 F HA 0.386 4.881 4.527 -0.053 0.000 0.314 167 F C -1.472 174.246 175.800 -0.136 0.000 1.119 167 F CA -0.822 57.153 58.000 -0.041 0.000 1.000 167 F CB 1.503 40.492 39.000 -0.019 0.000 1.278 167 F HN -0.379 nan 8.300 nan 0.000 0.446 168 I N 5.395 125.882 120.570 -0.138 0.000 2.436 168 I HA 0.507 4.645 4.170 -0.054 0.000 0.289 168 I C -1.062 174.975 176.117 -0.133 0.000 1.010 168 I CA -1.134 60.035 61.300 -0.218 0.000 1.098 168 I CB 1.928 39.693 38.000 -0.391 0.000 1.266 168 I HN 0.353 nan 8.210 nan 0.000 0.434 169 V N 7.519 127.296 119.914 -0.228 0.000 2.357 169 V HA 0.564 4.652 4.120 -0.054 0.000 0.284 169 V C -0.453 175.575 176.094 -0.110 0.000 1.018 169 V CA -0.305 61.915 62.300 -0.134 0.000 0.841 169 V CB 1.329 33.078 31.823 -0.123 0.000 0.991 169 V HN 0.705 nan 8.190 nan 0.000 0.437 170 M N 6.720 126.265 119.600 -0.091 0.000 2.101 170 M HA 0.455 4.903 4.480 -0.054 0.000 0.340 170 M C -0.284 175.957 176.300 -0.099 0.000 1.057 170 M CA -0.205 55.038 55.300 -0.095 0.000 0.984 170 M CB 1.300 33.837 32.600 -0.105 0.000 1.560 170 M HN 0.674 nan 8.290 nan 0.000 0.435 171 N N 2.537 121.172 118.700 -0.108 0.000 2.527 171 N HA 0.283 4.991 4.740 -0.054 0.000 0.236 171 N C -0.183 175.194 175.510 -0.221 0.000 0.999 171 N CA 0.010 52.955 53.050 -0.175 0.000 0.935 171 N CB 1.312 39.686 38.487 -0.188 0.000 1.132 171 N HN 0.920 nan 8.380 nan 0.000 0.511 172 G N 2.042 110.702 108.800 -0.234 0.000 4.084 172 G HA2 0.308 4.236 3.960 -0.054 0.000 0.293 172 G HA3 0.308 4.236 3.960 -0.054 0.000 0.293 172 G C 1.186 175.891 174.900 -0.326 0.000 1.303 172 G CA 0.030 44.993 45.100 -0.229 0.000 1.289 172 G HN 0.626 nan 8.290 nan 0.000 0.609 173 A N 1.224 123.774 122.820 -0.450 0.000 1.997 173 A HA -0.133 4.154 4.320 -0.054 0.000 0.221 173 A C 2.210 179.544 177.584 -0.416 0.000 1.172 173 A CA 1.472 53.176 52.037 -0.555 0.000 0.645 173 A CB -0.147 18.297 19.000 -0.926 0.000 0.813 173 A HN 0.440 nan 8.150 nan 0.000 0.454 174 K N -0.833 119.342 120.400 -0.375 0.000 2.486 174 K HA 0.020 4.307 4.320 -0.054 0.000 0.194 174 K C 0.791 177.396 176.600 0.007 0.000 1.033 174 K CA 0.503 56.741 56.287 -0.082 0.000 1.004 174 K CB -0.543 31.918 32.500 -0.065 0.000 0.798 174 K HN 0.792 nan 8.250 nan 0.000 0.495 175 C N 0.362 119.635 119.300 -0.045 0.000 2.358 175 C HA 0.695 5.123 4.460 -0.054 0.000 0.354 175 C C 0.444 175.462 174.990 0.048 0.000 1.183 175 C CA -0.718 58.314 59.018 0.023 0.000 2.150 175 C CB 1.192 28.950 27.740 0.031 0.000 2.361 175 C HN 0.320 nan 8.230 nan 0.000 0.535 176 T N -0.189 114.440 114.554 0.125 0.000 2.865 176 T HA 0.505 4.823 4.350 -0.054 0.000 0.294 176 T C -1.041 173.805 174.700 0.244 0.000 1.119 176 T CA -0.418 61.786 62.100 0.173 0.000 1.007 176 T CB 1.461 70.417 68.868 0.147 0.000 1.225 176 T HN 0.948 nan 8.240 nan 0.000 0.515 177 N N 1.443 120.319 118.700 0.292 0.000 2.501 177 N HA 0.434 5.142 4.740 -0.054 0.000 0.245 177 N C -2.112 173.568 175.510 0.283 0.000 0.974 177 N CA -2.559 50.632 53.050 0.234 0.000 0.941 177 N CB 1.468 40.056 38.487 0.168 0.000 1.122 177 N HN 0.257 nan 8.380 nan 0.000 0.507 178 P HA -0.021 nan 4.420 nan 0.000 0.226 178 P C 0.338 177.670 177.300 0.053 0.000 1.153 178 P CA 0.935 64.121 63.100 0.144 0.000 0.777 178 P CB 0.406 32.141 31.700 0.058 0.000 0.794 179 Q N -1.276 118.538 119.800 0.022 0.000 2.220 179 Q HA 0.049 4.357 4.340 -0.054 0.000 0.205 179 Q C 1.442 177.396 176.000 -0.077 0.000 0.865 179 Q CA -0.014 55.730 55.803 -0.097 0.000 0.960 179 Q CB -0.412 28.224 28.738 -0.170 0.000 1.097 179 Q HN 0.586 nan 8.270 nan 0.000 0.493 180 W N 0.719 121.981 121.300 -0.063 0.000 2.402 180 W HA -0.081 4.546 4.660 -0.053 0.000 0.286 180 W C 0.846 177.339 176.519 -0.044 0.000 1.221 180 W CA 0.400 57.710 57.345 -0.059 0.000 1.257 180 W CB -0.444 29.012 29.460 -0.007 0.000 1.120 180 W HN 0.018 nan 8.180 nan 0.000 0.551 181 K N 1.163 121.094 120.400 -0.782 0.000 2.001 181 K HA -0.170 4.117 4.320 -0.054 0.000 0.208 181 K C 2.705 179.126 176.600 -0.298 0.000 1.048 181 K CA 2.644 58.504 56.287 -0.712 0.000 0.932 181 K CB -0.845 31.116 32.500 -0.898 0.000 0.715 181 K HN 0.203 nan 8.250 nan 0.000 0.437 182 E N 1.785 121.822 120.200 -0.271 0.000 2.108 182 E HA -0.301 4.016 4.350 -0.054 0.000 0.203 182 E C 1.748 178.282 176.600 -0.109 0.000 1.022 182 E CA 2.141 58.441 56.400 -0.167 0.000 0.823 182 E CB -0.950 28.650 29.700 -0.167 0.000 0.744 182 E HN 0.557 nan 8.360 nan 0.000 0.456 183 Q N -1.587 118.161 119.800 -0.087 0.000 2.403 183 Q HA 0.347 4.655 4.340 -0.054 0.000 0.203 183 Q C 1.334 177.321 176.000 -0.021 0.000 0.932 183 Q CA 0.252 56.023 55.803 -0.053 0.000 0.945 183 Q CB 0.585 29.285 28.738 -0.062 0.000 1.045 183 Q HN 0.756 nan 8.270 nan 0.000 0.511 184 G N 0.959 109.767 108.800 0.014 0.000 2.176 184 G HA2 -0.264 3.664 3.960 -0.054 0.000 0.252 184 G HA3 -0.264 3.664 3.960 -0.054 0.000 0.252 184 G C -0.033 174.946 174.900 0.132 0.000 1.024 184 G CA 0.021 45.159 45.100 0.063 0.000 0.755 184 G HN 0.228 nan 8.290 nan 0.000 0.507 185 L N -1.338 120.001 121.223 0.194 0.000 2.544 185 L HA 0.479 4.787 4.340 -0.054 0.000 0.256 185 L C 1.693 178.801 176.870 0.397 0.000 1.097 185 L CA -0.266 54.687 54.840 0.189 0.000 0.812 185 L CB 0.623 42.674 42.059 -0.013 0.000 1.440 185 L HN 0.151 nan 8.230 nan 0.000 0.496 186 N N -1.218 117.666 118.700 0.308 0.000 2.395 186 N HA -0.058 4.650 4.740 -0.054 0.000 0.175 186 N C 0.039 175.364 175.510 -0.308 0.000 1.029 186 N CA 0.703 53.841 53.050 0.147 0.000 0.897 186 N CB 0.512 39.095 38.487 0.159 0.000 0.991 186 N HN 0.686 nan 8.380 nan 0.000 0.441 187 S N -1.628 113.647 115.700 -0.707 0.000 2.683 187 S HA 0.088 4.525 4.470 -0.054 0.000 0.269 187 S C -0.051 173.720 174.600 -1.380 0.000 1.165 187 S CA -0.494 56.846 58.200 -1.433 0.000 0.840 187 S CB 0.267 63.134 63.200 -0.555 0.000 1.169 187 S HN 0.292 nan 8.310 nan 0.000 0.490 188 E N 0.499 120.045 120.200 -1.090 0.000 2.502 188 E HA 0.092 4.410 4.350 -0.054 0.000 0.194 188 E C 0.010 176.593 176.600 -0.028 0.000 1.062 188 E CA -0.090 56.081 56.400 -0.382 0.000 0.867 188 E CB -0.303 29.376 29.700 -0.035 0.000 0.888 188 E HN 0.471 nan 8.360 nan 0.000 0.510 189 N N 1.194 119.845 118.700 -0.081 0.000 2.476 189 N HA 0.416 5.124 4.740 -0.054 0.000 0.276 189 N C -0.601 174.984 175.510 0.124 0.000 1.204 189 N CA -0.348 52.669 53.050 -0.054 0.000 0.974 189 N CB 1.002 39.392 38.487 -0.163 0.000 1.204 189 N HN 0.127 nan 8.380 nan 0.000 0.543 190 F N -3.156 116.749 119.950 -0.075 0.000 2.654 190 F HA 0.478 4.973 4.527 -0.054 0.000 0.314 190 F C -1.643 174.143 175.800 -0.023 0.000 1.116 190 F CA -1.135 56.868 58.000 0.005 0.000 1.017 190 F CB 0.682 39.676 39.000 -0.010 0.000 1.285 190 F HN 0.033 nan 8.300 nan 0.000 0.448 191 V N 2.738 122.786 119.914 0.224 0.000 2.340 191 V HA 0.830 4.918 4.120 -0.054 0.000 0.277 191 V C -0.176 176.003 176.094 0.142 0.000 1.017 191 V CA -0.392 61.955 62.300 0.078 0.000 0.820 191 V CB 0.730 32.612 31.823 0.099 0.000 1.028 191 V HN 1.200 nan 8.190 nan 0.000 0.436 192 A N 4.546 127.402 122.820 0.059 0.000 2.355 192 A HA 0.993 5.281 4.320 -0.054 0.000 0.324 192 A C -1.193 176.397 177.584 0.010 0.000 1.117 192 A CA -0.421 51.755 52.037 0.231 0.000 0.785 192 A CB 1.208 20.456 19.000 0.413 0.000 1.254 192 A HN 0.576 nan 8.150 nan 0.000 0.453 193 F N 1.376 121.548 119.950 0.370 0.000 2.540 193 F HA 0.481 4.976 4.527 -0.053 0.000 0.317 193 F C 0.256 175.975 175.800 -0.134 0.000 1.104 193 F CA -0.683 57.449 58.000 0.221 0.000 0.913 193 F CB 2.232 41.337 39.000 0.174 0.000 1.170 193 F HN 0.547 nan 8.300 nan 0.000 0.450 194 N N 3.506 122.037 118.700 -0.282 0.000 2.491 194 N HA 0.247 4.955 4.740 -0.054 0.000 0.274 194 N C -0.081 175.234 175.510 -0.325 0.000 1.023 194 N CA -0.292 52.339 53.050 -0.699 0.000 0.902 194 N CB 1.383 38.772 38.487 -1.830 0.000 1.267 194 N HN 0.569 nan 8.380 nan 0.000 0.503 195 L N 2.212 123.334 121.223 -0.168 0.000 2.478 195 L HA 0.040 4.348 4.340 -0.054 0.000 0.223 195 L C 1.579 178.411 176.870 -0.064 0.000 1.140 195 L CA 0.870 55.696 54.840 -0.024 0.000 0.842 195 L CB -0.835 41.231 42.059 0.013 0.000 0.953 195 L HN 0.500 nan 8.230 nan 0.000 0.452 196 T N -0.639 113.821 114.554 -0.158 0.000 2.852 196 T HA -0.062 4.256 4.350 -0.054 0.000 0.256 196 T C 1.583 176.192 174.700 -0.152 0.000 1.038 196 T CA 0.822 62.848 62.100 -0.123 0.000 1.141 196 T CB 0.144 68.934 68.868 -0.130 0.000 0.869 196 T HN 0.347 nan 8.240 nan 0.000 0.439 197 E N 0.707 120.760 120.200 -0.246 0.000 2.481 197 E HA 0.152 4.470 4.350 -0.054 0.000 0.195 197 E C -0.100 176.332 176.600 -0.280 0.000 1.047 197 E CA -0.139 56.143 56.400 -0.196 0.000 0.867 197 E CB 0.103 29.722 29.700 -0.135 0.000 0.858 197 E HN 0.287 nan 8.360 nan 0.000 0.513 198 R N 0.511 120.754 120.500 -0.427 0.000 3.152 198 R HA -0.159 4.149 4.340 -0.054 0.000 0.252 198 R C -0.692 174.813 176.300 -1.326 0.000 0.930 198 R CA 0.440 55.983 56.100 -0.928 0.000 0.642 198 R CB -1.553 28.391 30.300 -0.593 0.000 1.205 198 R HN 0.207 nan 8.270 nan 0.000 0.452 199 M N 0.411 119.511 119.600 -0.833 0.000 2.421 199 M HA 0.247 4.695 4.480 -0.054 0.000 0.287 199 M C -1.368 175.080 176.300 0.245 0.000 1.183 199 M CA -0.585 54.573 55.300 -0.237 0.000 0.916 199 M CB 2.335 35.006 32.600 0.117 0.000 1.701 199 M HN 0.248 nan 8.290 nan 0.000 0.470 200 Q N 3.404 123.383 119.800 0.299 0.000 2.316 200 Q HA 0.563 4.871 4.340 -0.054 0.000 0.264 200 Q C -1.990 174.027 176.000 0.028 0.000 0.987 200 Q CA -0.837 55.028 55.803 0.103 0.000 0.852 200 Q CB 1.555 30.308 28.738 0.024 0.000 1.287 200 Q HN 0.610 nan 8.270 nan 0.000 0.448 201 L N 4.858 126.075 121.223 -0.009 0.000 2.317 201 L HA 0.563 4.871 4.340 -0.054 0.000 0.281 201 L C -0.532 176.302 176.870 -0.060 0.000 1.024 201 L CA -0.399 54.423 54.840 -0.031 0.000 0.810 201 L CB 1.569 43.603 42.059 -0.041 0.000 1.240 201 L HN 0.671 nan 8.230 nan 0.000 0.427 202 I N 1.980 122.445 120.570 -0.175 0.000 2.447 202 I HA 0.642 4.780 4.170 -0.054 0.000 0.287 202 I C 0.219 175.920 176.117 -0.693 0.000 1.023 202 I CA -0.279 60.792 61.300 -0.382 0.000 1.083 202 I CB 2.119 39.952 38.000 -0.278 0.000 1.245 202 I HN 0.662 nan 8.210 nan 0.000 0.434 203 G N 2.635 110.593 108.800 -1.403 0.000 2.542 203 G HA2 0.547 4.475 3.960 -0.054 0.000 0.311 203 G HA3 0.547 4.475 3.960 -0.054 0.000 0.311 203 G C 0.494 174.904 174.900 -0.816 0.000 1.298 203 G CA 0.001 44.236 45.100 -1.443 0.000 0.973 203 G HN 0.961 nan 8.290 nan 0.000 0.487 204 G N 0.509 109.068 108.800 -0.401 0.000 2.498 204 G HA2 -0.222 3.706 3.960 -0.054 0.000 0.229 204 G HA3 -0.222 3.706 3.960 -0.054 0.000 0.229 204 G C 0.885 175.751 174.900 -0.057 0.000 1.156 204 G CA 1.133 46.146 45.100 -0.144 0.000 0.680 204 G HN 1.681 nan 8.290 nan 0.000 0.512 205 T N -0.696 113.657 114.554 -0.335 0.000 2.837 205 T HA 0.502 4.820 4.350 -0.054 0.000 0.285 205 T C 0.758 175.469 174.700 0.018 0.000 0.984 205 T CA 0.268 62.179 62.100 -0.315 0.000 1.049 205 T CB 0.746 69.070 68.868 -0.906 0.000 0.947 205 T HN 0.326 nan 8.240 nan 0.000 0.472 206 W N 3.008 124.323 121.300 0.026 0.000 3.003 206 W HA 0.265 4.893 4.660 -0.054 0.000 0.257 206 W C 0.306 176.905 176.519 0.133 0.000 1.308 206 W CA -0.715 56.667 57.345 0.061 0.000 1.529 206 W CB -0.482 29.117 29.460 0.231 0.000 1.115 206 W HN 0.703 nan 8.180 nan 0.000 0.659 207 Y N 1.433 121.871 120.300 0.230 0.000 2.569 207 Y HA 0.273 4.791 4.550 -0.054 0.000 0.332 207 Y C 1.587 177.461 175.900 -0.043 0.000 1.120 207 Y CA 0.377 58.577 58.100 0.166 0.000 1.416 207 Y CB 0.900 39.449 38.460 0.148 0.000 1.210 207 Y HN 0.015 nan 8.280 nan 0.000 0.528 208 G N 3.893 112.260 108.800 -0.722 0.000 2.432 208 G HA2 -0.239 3.689 3.960 -0.054 0.000 0.219 208 G HA3 -0.239 3.689 3.960 -0.054 0.000 0.219 208 G C 1.667 175.780 174.900 -1.311 0.000 1.135 208 G CA 0.553 44.889 45.100 -1.274 0.000 0.767 208 G HN 0.962 nan 8.290 nan 0.000 0.550 209 G N 0.757 108.765 108.800 -1.320 0.000 2.499 209 G HA2 -0.178 3.750 3.960 -0.054 0.000 0.221 209 G HA3 -0.178 3.750 3.960 -0.054 0.000 0.221 209 G C 1.573 176.475 174.900 0.002 0.000 1.109 209 G CA 1.047 45.898 45.100 -0.416 0.000 0.749 209 G HN 0.439 nan 8.290 nan 0.000 0.568 210 E N 0.156 120.360 120.200 0.006 0.000 2.110 210 E HA -0.085 4.233 4.350 -0.054 0.000 0.193 210 E C 2.573 179.295 176.600 0.204 0.000 0.988 210 E CA 0.850 57.344 56.400 0.156 0.000 0.804 210 E CB -0.273 29.485 29.700 0.097 0.000 0.745 210 E HN 0.543 nan 8.360 nan 0.000 0.458 211 M N 0.601 120.293 119.600 0.153 0.000 2.123 211 M HA -0.097 4.351 4.480 -0.054 0.000 0.263 211 M C 2.455 179.079 176.300 0.540 0.000 1.069 211 M CA 1.205 56.712 55.300 0.347 0.000 1.133 211 M CB -0.262 32.553 32.600 0.358 0.000 1.356 211 M HN -0.078 nan 8.290 nan 0.000 0.415 212 K N 0.791 121.485 120.400 0.489 0.000 2.001 212 K HA -0.198 4.090 4.320 -0.054 0.000 0.214 212 K C 1.904 178.671 176.600 0.277 0.000 1.050 212 K CA 1.454 57.970 56.287 0.381 0.000 0.934 212 K CB 0.076 32.704 32.500 0.214 0.000 0.718 212 K HN 0.058 nan 8.250 nan 0.000 0.443 213 K N -0.104 120.435 120.400 0.231 0.000 2.228 213 K HA 0.002 4.290 4.320 -0.054 0.000 0.202 213 K C 2.137 178.940 176.600 0.339 0.000 1.051 213 K CA 1.039 57.445 56.287 0.198 0.000 0.960 213 K CB -0.421 32.173 32.500 0.156 0.000 0.743 213 K HN 0.424 nan 8.250 nan 0.000 0.458 214 G N 1.737 110.799 108.800 0.438 0.000 2.480 214 G HA2 -0.250 3.678 3.960 -0.054 0.000 0.216 214 G HA3 -0.250 3.678 3.960 -0.054 0.000 0.216 214 G C 1.475 176.599 174.900 0.373 0.000 1.200 214 G CA 0.804 46.258 45.100 0.591 0.000 0.782 214 G HN 0.121 nan 8.290 nan 0.000 0.554 215 M N -0.134 119.694 119.600 0.380 0.000 2.159 215 M HA 0.089 4.537 4.480 -0.054 0.000 0.263 215 M C 2.258 178.700 176.300 0.236 0.000 1.063 215 M CA 0.393 55.840 55.300 0.245 0.000 1.110 215 M CB -1.391 31.506 32.600 0.496 0.000 1.374 215 M HN 0.264 nan 8.290 nan 0.000 0.411 216 F N 1.633 121.652 119.950 0.114 0.000 2.069 216 F HA -0.197 4.297 4.527 -0.054 0.000 0.298 216 F C 2.434 178.290 175.800 0.092 0.000 1.113 216 F CA 1.655 59.713 58.000 0.097 0.000 1.214 216 F CB -0.820 38.165 39.000 -0.025 0.000 0.978 216 F HN 0.132 nan 8.300 nan 0.000 0.474 217 S N 0.376 116.052 115.700 -0.039 0.000 2.392 217 S HA -0.255 4.183 4.470 -0.054 0.000 0.232 217 S C 2.032 176.557 174.600 -0.126 0.000 1.041 217 S CA 1.691 59.795 58.200 -0.161 0.000 1.026 217 S CB -0.333 62.740 63.200 -0.211 0.000 0.845 217 S HN 0.328 nan 8.310 nan 0.000 0.465 218 M N 0.535 120.068 119.600 -0.112 0.000 2.156 218 M HA 0.102 4.550 4.480 -0.054 0.000 0.264 218 M C 2.056 178.353 176.300 -0.005 0.000 1.067 218 M CA 1.189 56.438 55.300 -0.086 0.000 1.131 218 M CB -1.206 31.186 32.600 -0.347 0.000 1.368 218 M HN 0.299 nan 8.290 nan 0.000 0.416 219 M N 0.321 119.887 119.600 -0.056 0.000 2.149 219 M HA -0.177 4.271 4.480 -0.054 0.000 0.261 219 M C 1.515 177.842 176.300 0.044 0.000 1.064 219 M CA 1.335 56.585 55.300 -0.083 0.000 1.102 219 M CB -1.692 30.707 32.600 -0.335 0.000 1.369 219 M HN 0.267 nan 8.290 nan 0.000 0.408 220 N N -0.508 118.212 118.700 0.032 0.000 2.453 220 N HA -0.141 4.567 4.740 -0.054 0.000 0.183 220 N C 1.517 177.141 175.510 0.189 0.000 1.041 220 N CA 0.799 53.933 53.050 0.141 0.000 0.900 220 N CB -0.315 38.124 38.487 -0.080 0.000 0.961 220 N HN 0.442 nan 8.380 nan 0.000 0.443 221 Y N 0.388 120.660 120.300 -0.047 0.000 2.262 221 Y HA 0.084 4.602 4.550 -0.054 0.000 0.295 221 Y C 1.737 177.602 175.900 -0.058 0.000 1.121 221 Y CA 0.874 58.903 58.100 -0.119 0.000 1.144 221 Y CB -0.142 38.234 38.460 -0.141 0.000 1.043 221 Y HN -0.148 nan 8.280 nan 0.000 0.528 222 L N -0.919 120.267 121.223 -0.061 0.000 2.168 222 L HA -0.049 4.258 4.340 -0.054 0.000 0.203 222 L C 2.099 178.923 176.870 -0.077 0.000 1.078 222 L CA 0.831 55.609 54.840 -0.103 0.000 0.780 222 L CB -1.086 40.998 42.059 0.042 0.000 0.939 222 L HN 0.175 nan 8.230 nan 0.000 0.451 223 L N 0.064 121.289 121.223 0.004 0.000 1.970 223 L HA -0.145 4.163 4.340 -0.054 0.000 0.212 223 L C -0.408 176.474 176.870 0.020 0.000 1.071 223 L CA 2.362 57.245 54.840 0.072 0.000 0.751 223 L CB -1.984 40.197 42.059 0.204 0.000 0.889 223 L HN 0.167 nan 8.230 nan 0.000 0.432 224 P HA -0.104 nan 4.420 nan 0.000 0.225 224 P C 1.915 179.122 177.300 -0.154 0.000 1.148 224 P CA 1.055 64.083 63.100 -0.119 0.000 0.779 224 P CB 0.018 31.533 31.700 -0.309 0.000 0.780 225 L N -0.121 120.989 121.223 -0.188 0.000 2.291 225 L HA -0.072 4.236 4.340 -0.054 0.000 0.214 225 L C 1.788 178.596 176.870 -0.103 0.000 1.120 225 L CA 1.134 55.865 54.840 -0.182 0.000 0.799 225 L CB -0.617 41.279 42.059 -0.272 0.000 0.925 225 L HN 0.139 nan 8.230 nan 0.000 0.446 226 K N -0.428 119.934 120.400 -0.064 0.000 2.593 226 K HA 0.305 4.593 4.320 -0.054 0.000 0.208 226 K C 0.849 177.450 176.600 0.002 0.000 1.051 226 K CA 0.465 56.739 56.287 -0.022 0.000 1.111 226 K CB 0.654 33.152 32.500 -0.003 0.000 0.849 226 K HN 0.071 nan 8.250 nan 0.000 0.479 227 G N 1.415 110.207 108.800 -0.014 0.000 2.159 227 G HA2 -0.244 3.684 3.960 -0.054 0.000 0.256 227 G HA3 -0.244 3.684 3.960 -0.054 0.000 0.256 227 G C -0.046 174.879 174.900 0.043 0.000 0.977 227 G CA 0.106 45.205 45.100 -0.002 0.000 0.652 227 G HN 0.418 nan 8.290 nan 0.000 0.531 228 I N 1.597 122.223 120.570 0.093 0.000 2.321 228 I HA 0.585 4.723 4.170 -0.054 0.000 0.291 228 I C 1.020 177.271 176.117 0.224 0.000 0.998 228 I CA -0.558 60.864 61.300 0.203 0.000 1.227 228 I CB 1.635 39.817 38.000 0.303 0.000 1.368 228 I HN 0.277 nan 8.210 nan 0.000 0.466 229 A N 4.771 127.747 122.820 0.259 0.000 2.531 229 A HA 0.283 4.571 4.320 -0.054 0.000 0.236 229 A C 0.220 178.050 177.584 0.410 0.000 1.062 229 A CA 0.215 52.448 52.037 0.327 0.000 0.760 229 A CB 0.345 19.576 19.000 0.384 0.000 0.995 229 A HN 0.642 nan 8.150 nan 0.000 0.501 230 S N 1.971 117.963 115.700 0.487 0.000 2.605 230 S HA 0.712 5.149 4.470 -0.054 0.000 0.308 230 S C -0.608 174.328 174.600 0.561 0.000 1.113 230 S CA -0.584 57.943 58.200 0.545 0.000 1.049 230 S CB 0.025 63.557 63.200 0.555 0.000 1.001 230 S HN 0.598 nan 8.310 nan 0.000 0.480 231 M N 4.030 123.909 119.600 0.464 0.000 2.457 231 M HA 0.328 4.776 4.480 -0.054 0.000 0.300 231 M C -0.539 176.059 176.300 0.496 0.000 1.141 231 M CA -0.605 55.014 55.300 0.531 0.000 0.901 231 M CB 2.294 35.086 32.600 0.320 0.000 1.687 231 M HN 0.712 nan 8.290 nan 0.000 0.449 232 H N 3.114 122.499 119.070 0.526 0.000 2.882 232 H HA 0.467 4.990 4.556 -0.054 0.000 0.258 232 H C -1.413 173.940 175.328 0.043 0.000 1.579 232 H CA -0.531 55.736 56.048 0.366 0.000 1.340 232 H CB 0.205 30.341 29.762 0.624 0.000 1.645 232 H HN 0.862 nan 8.280 nan 0.000 0.541 233 C N 1.535 120.718 119.300 -0.195 0.000 3.170 233 C HA 0.529 4.957 4.460 -0.054 0.000 0.319 233 C C 0.007 174.916 174.990 -0.135 0.000 1.260 233 C CA -1.002 57.799 59.018 -0.361 0.000 1.374 233 C CB 1.382 28.627 27.740 -0.826 0.000 1.739 233 C HN 0.592 nan 8.230 nan 0.000 0.479 234 S N 0.486 116.116 115.700 -0.117 0.000 2.614 234 S HA 0.814 5.252 4.470 -0.054 0.000 0.265 234 S C 0.112 174.608 174.600 -0.173 0.000 1.303 234 S CA 0.350 58.508 58.200 -0.069 0.000 1.000 234 S CB 0.998 64.126 63.200 -0.119 0.000 0.935 234 S HN 1.873 nan 8.310 nan 0.000 0.551 235 A N 2.292 124.954 122.820 -0.262 0.000 2.566 235 A HA 0.670 4.958 4.320 -0.054 0.000 0.297 235 A C -0.829 176.675 177.584 -0.133 0.000 1.059 235 A CA -1.007 50.836 52.037 -0.324 0.000 0.691 235 A CB 0.996 19.455 19.000 -0.903 0.000 1.282 235 A HN 0.952 nan 8.150 nan 0.000 0.401 236 N N -0.423 118.266 118.700 -0.017 0.000 2.853 236 N HA 0.740 5.448 4.740 -0.054 0.000 0.258 236 N C -1.943 173.550 175.510 -0.028 0.000 1.444 236 N CA -0.861 52.181 53.050 -0.014 0.000 0.837 236 N CB 2.252 40.744 38.487 0.009 0.000 1.489 236 N HN 0.843 nan 8.380 nan 0.000 0.529 237 V N -0.090 119.809 119.914 -0.025 0.000 2.760 237 V HA 0.693 4.781 4.120 -0.054 0.000 0.309 237 V C 0.069 176.152 176.094 -0.018 0.000 1.077 237 V CA -0.222 62.058 62.300 -0.032 0.000 0.910 237 V CB 1.345 33.142 31.823 -0.042 0.000 1.008 237 V HN 0.934 nan 8.190 nan 0.000 0.424 238 G N 3.138 111.927 108.800 -0.019 0.000 2.539 238 G HA2 0.477 4.405 3.960 -0.054 0.000 0.258 238 G HA3 0.477 4.405 3.960 -0.054 0.000 0.258 238 G C 0.770 175.662 174.900 -0.012 0.000 1.202 238 G CA 0.416 45.507 45.100 -0.014 0.000 0.851 238 G HN 1.382 nan 8.290 nan 0.000 0.556 239 E N 0.024 120.218 120.200 -0.010 0.000 2.147 239 E HA -0.218 4.100 4.350 -0.054 0.000 0.199 239 E C 2.471 179.067 176.600 -0.006 0.000 1.005 239 E CA 2.584 58.979 56.400 -0.008 0.000 0.810 239 E CB -1.036 28.660 29.700 -0.008 0.000 0.736 239 E HN 0.944 nan 8.360 nan 0.000 0.460 240 K N -0.714 119.681 120.400 -0.008 0.000 2.442 240 K HA 0.227 4.515 4.320 -0.054 0.000 0.198 240 K C 2.333 178.932 176.600 -0.003 0.000 1.044 240 K CA 1.520 57.804 56.287 -0.005 0.000 0.948 240 K CB -1.125 31.371 32.500 -0.007 0.000 0.762 240 K HN 1.722 nan 8.250 nan 0.000 0.472 241 G N 1.461 110.258 108.800 -0.006 0.000 2.179 241 G HA2 -0.255 3.673 3.960 -0.054 0.000 0.260 241 G HA3 -0.255 3.673 3.960 -0.054 0.000 0.260 241 G C -0.177 174.717 174.900 -0.011 0.000 0.977 241 G CA 0.249 45.345 45.100 -0.006 0.000 0.641 241 G HN 0.914 nan 8.290 nan 0.000 0.533 242 D N 0.786 121.177 120.400 -0.015 0.000 2.371 242 D HA 0.370 4.978 4.640 -0.054 0.000 0.256 242 D C 0.429 176.699 176.300 -0.049 0.000 1.193 242 D CA -0.307 53.679 54.000 -0.024 0.000 0.881 242 D CB 1.792 42.579 40.800 -0.023 0.000 1.143 242 D HN 0.158 nan 8.370 nan 0.000 0.473 243 V N 1.391 121.263 119.914 -0.070 0.000 2.465 243 V HA 0.560 4.648 4.120 -0.054 0.000 0.279 243 V C 0.584 176.575 176.094 -0.172 0.000 1.045 243 V CA -0.727 61.496 62.300 -0.128 0.000 0.938 243 V CB 0.950 32.665 31.823 -0.180 0.000 0.986 243 V HN 0.852 nan 8.190 nan 0.000 0.467 244 A N 4.843 127.545 122.820 -0.196 0.000 2.350 244 A HA 0.902 5.190 4.320 -0.054 0.000 0.324 244 A C -0.524 176.829 177.584 -0.386 0.000 1.118 244 A CA -0.575 51.261 52.037 -0.334 0.000 0.783 244 A CB 1.798 20.539 19.000 -0.432 0.000 1.236 244 A HN 1.228 nan 8.150 nan 0.000 0.457 245 V N -1.049 118.581 119.914 -0.472 0.000 2.715 245 V HA 0.885 4.973 4.120 -0.054 0.000 0.310 245 V C -1.047 174.789 176.094 -0.431 0.000 1.054 245 V CA -0.903 61.170 62.300 -0.378 0.000 0.928 245 V CB 1.269 32.870 31.823 -0.370 0.000 1.007 245 V HN 0.658 nan 8.190 nan 0.000 0.437 246 F N 2.897 122.721 119.950 -0.210 0.000 2.513 246 F HA 0.652 5.148 4.527 -0.052 0.000 0.358 246 F C -0.257 175.476 175.800 -0.111 0.000 1.118 246 F CA -0.441 57.504 58.000 -0.092 0.000 1.037 246 F CB 1.217 40.149 39.000 -0.114 0.000 1.276 246 F HN 0.409 nan 8.300 nan 0.000 0.446 247 F N 1.346 121.385 119.950 0.148 0.000 2.380 247 F HA 0.765 5.262 4.527 -0.050 0.000 0.325 247 F C 0.905 176.591 175.800 -0.190 0.000 1.136 247 F CA -0.085 57.944 58.000 0.048 0.000 1.171 247 F CB 1.413 40.519 39.000 0.175 0.000 1.230 247 F HN 0.538 nan 8.300 nan 0.000 0.554 248 G N 0.856 109.661 108.800 0.009 0.000 2.340 248 G HA2 0.357 4.285 3.960 -0.054 0.000 0.298 248 G HA3 0.357 4.285 3.960 -0.054 0.000 0.298 248 G C -1.630 173.346 174.900 0.126 0.000 1.498 248 G CA -1.146 43.917 45.100 -0.062 0.000 0.847 248 G HN 0.585 nan 8.290 nan 0.000 0.594 249 L N 0.205 121.586 121.223 0.262 0.000 2.505 249 L HA 0.573 4.881 4.340 -0.054 0.000 0.226 249 L C 1.542 178.540 176.870 0.213 0.000 1.211 249 L CA -0.504 54.516 54.840 0.300 0.000 0.828 249 L CB 0.800 43.006 42.059 0.245 0.000 1.331 249 L HN 0.571 nan 8.230 nan 0.000 0.513 250 S N -0.315 115.539 115.700 0.256 0.000 2.533 250 S HA 0.340 4.778 4.470 -0.054 0.000 0.282 250 S C 0.815 175.482 174.600 0.112 0.000 1.304 250 S CA 0.335 58.655 58.200 0.200 0.000 1.063 250 S CB 0.023 63.350 63.200 0.211 0.000 0.881 250 S HN 0.911 nan 8.310 nan 0.000 0.493 251 G N 3.162 112.002 108.800 0.066 0.000 2.176 251 G HA2 -0.286 3.642 3.960 -0.054 0.000 0.253 251 G HA3 -0.286 3.642 3.960 -0.054 0.000 0.253 251 G C 0.721 175.628 174.900 0.011 0.000 0.979 251 G CA 0.874 45.994 45.100 0.033 0.000 0.641 251 G HN 1.251 nan 8.290 nan 0.000 0.530 252 T N -2.219 112.344 114.554 0.015 0.000 3.113 252 T HA 0.442 4.760 4.350 -0.054 0.000 0.256 252 T C 2.149 176.824 174.700 -0.040 0.000 1.131 252 T CA 1.607 63.706 62.100 -0.002 0.000 1.074 252 T CB 0.418 69.302 68.868 0.026 0.000 0.944 252 T HN 2.164 nan 8.240 nan 0.000 0.516 253 G N 1.295 110.058 108.800 -0.061 0.000 2.175 253 G HA2 -0.206 3.722 3.960 -0.054 0.000 0.182 253 G HA3 -0.206 3.722 3.960 -0.054 0.000 0.182 253 G C 0.769 175.585 174.900 -0.140 0.000 1.003 253 G CA 0.122 45.163 45.100 -0.099 0.000 0.666 253 G HN 0.493 nan 8.290 nan 0.000 0.506 254 K N -0.005 120.321 120.400 -0.124 0.000 2.032 254 K HA -0.065 4.223 4.320 -0.054 0.000 0.209 254 K C 2.519 178.984 176.600 -0.225 0.000 1.048 254 K CA 1.924 58.107 56.287 -0.174 0.000 0.927 254 K CB -0.348 32.064 32.500 -0.147 0.000 0.712 254 K HN 0.319 nan 8.250 nan 0.000 0.441 255 T N 0.771 115.229 114.554 -0.160 0.000 2.701 255 T HA -0.111 4.207 4.350 -0.054 0.000 0.263 255 T C 2.032 176.639 174.700 -0.155 0.000 1.040 255 T CA 1.758 63.773 62.100 -0.142 0.000 1.147 255 T CB -0.424 68.384 68.868 -0.101 0.000 0.865 255 T HN 0.258 nan 8.240 nan 0.000 0.426 256 T N 2.501 116.968 114.554 -0.145 0.000 2.635 256 T HA -0.035 4.283 4.350 -0.054 0.000 0.267 256 T C 1.860 176.445 174.700 -0.193 0.000 1.040 256 T CA 1.158 63.172 62.100 -0.143 0.000 1.156 256 T CB -0.436 68.356 68.868 -0.126 0.000 0.863 256 T HN 0.252 nan 8.240 nan 0.000 0.430 257 L N 1.165 122.226 121.223 -0.271 0.000 2.446 257 L HA 0.087 4.395 4.340 -0.054 0.000 0.219 257 L C 2.577 179.119 176.870 -0.547 0.000 1.116 257 L CA 0.614 55.245 54.840 -0.348 0.000 0.844 257 L CB -0.339 41.520 42.059 -0.334 0.000 0.970 257 L HN 0.313 nan 8.230 nan 0.000 0.457 258 S N -2.309 113.013 115.700 -0.630 0.000 2.527 258 S HA -0.014 4.424 4.470 -0.054 0.000 0.222 258 S C 1.000 175.433 174.600 -0.279 0.000 0.985 258 S CA 0.011 57.849 58.200 -0.604 0.000 0.921 258 S CB -0.470 62.412 63.200 -0.530 0.000 0.772 258 S HN 0.234 nan 8.310 nan 0.000 0.529 259 T N 3.593 118.021 114.554 -0.210 0.000 2.997 259 T HA 0.379 4.697 4.350 -0.054 0.000 0.311 259 T C -0.976 173.653 174.700 -0.118 0.000 1.079 259 T CA -0.383 61.645 62.100 -0.121 0.000 0.982 259 T CB 0.264 69.084 68.868 -0.080 0.000 1.032 259 T HN 0.275 nan 8.240 nan 0.000 0.581 260 D N 3.594 123.933 120.400 -0.101 0.000 2.757 260 D HA 0.315 4.923 4.640 -0.054 0.000 0.249 260 D C -1.974 174.293 176.300 -0.056 0.000 1.168 260 D CA -2.423 51.528 54.000 -0.083 0.000 0.870 260 D CB 2.651 43.401 40.800 -0.083 0.000 1.411 260 D HN 0.067 nan 8.370 nan 0.000 0.525 261 P HA 0.021 nan 4.420 nan 0.000 0.227 261 P C 1.098 178.380 177.300 -0.030 0.000 1.161 261 P CA 0.917 63.994 63.100 -0.038 0.000 0.788 261 P CB 0.233 31.909 31.700 -0.039 0.000 0.822 262 K N 0.777 121.158 120.400 -0.030 0.000 2.097 262 K HA -0.078 4.210 4.320 -0.054 0.000 0.205 262 K C 1.559 178.148 176.600 -0.020 0.000 1.050 262 K CA 1.084 57.356 56.287 -0.024 0.000 0.938 262 K CB -0.944 31.542 32.500 -0.025 0.000 0.718 262 K HN 0.272 nan 8.250 nan 0.000 0.442 263 R N -0.293 120.194 120.500 -0.021 0.000 2.643 263 R HA 0.452 4.760 4.340 -0.054 0.000 0.272 263 R C -0.486 175.804 176.300 -0.016 0.000 0.995 263 R CA -0.846 55.245 56.100 -0.015 0.000 1.032 263 R CB 1.436 31.733 30.300 -0.006 0.000 1.126 263 R HN 0.227 nan 8.270 nan 0.000 0.505 264 R N 1.514 122.008 120.500 -0.011 0.000 2.254 264 R HA 0.202 4.510 4.340 -0.054 0.000 0.318 264 R C -0.280 176.014 176.300 -0.009 0.000 1.031 264 R CA -0.518 55.578 56.100 -0.006 0.000 0.905 264 R CB 0.746 31.045 30.300 -0.000 0.000 1.050 264 R HN 0.312 nan 8.270 nan 0.000 0.456 265 L N 5.342 126.561 121.223 -0.006 0.000 2.410 265 L HA 0.053 4.361 4.340 -0.054 0.000 0.273 265 L C 0.927 177.804 176.870 0.012 0.000 1.144 265 L CA 0.413 55.248 54.840 -0.009 0.000 0.863 265 L CB 0.678 42.735 42.059 -0.005 0.000 1.140 265 L HN 0.796 nan 8.230 nan 0.000 0.463 266 I N 3.980 124.554 120.570 0.006 0.000 2.339 266 I HA 0.112 4.250 4.170 -0.054 0.000 0.245 266 I C 1.102 177.313 176.117 0.158 0.000 1.096 266 I CA 0.745 62.078 61.300 0.056 0.000 1.408 266 I CB -0.037 37.950 38.000 -0.021 0.000 1.092 266 I HN 0.714 nan 8.210 nan 0.000 0.423 267 G N 0.122 109.047 108.800 0.209 0.000 2.466 267 G HA2 0.193 4.120 3.960 -0.054 0.000 0.291 267 G HA3 0.193 4.120 3.960 -0.054 0.000 0.291 267 G C -1.151 173.821 174.900 0.120 0.000 1.460 267 G CA 0.054 45.252 45.100 0.164 0.000 0.791 267 G HN 0.129 nan 8.290 nan 0.000 0.505 268 D N -1.603 118.786 120.400 -0.019 0.000 2.398 268 D HA 0.200 4.807 4.640 -0.054 0.000 0.210 268 D C 0.516 176.760 176.300 -0.093 0.000 1.094 268 D CA 0.500 54.459 54.000 -0.067 0.000 0.839 268 D CB 1.426 42.160 40.800 -0.109 0.000 0.963 268 D HN 0.348 nan 8.370 nan 0.000 0.506 269 D N -0.418 119.897 120.400 -0.140 0.000 1.924 269 D HA 0.066 4.674 4.640 -0.054 0.000 0.371 269 D C -0.702 175.371 176.300 -0.378 0.000 1.086 269 D CA 0.226 54.090 54.000 -0.226 0.000 0.982 269 D CB 0.776 41.427 40.800 -0.248 0.000 1.872 269 D HN 0.050 nan 8.370 nan 0.000 0.543 270 E N -0.098 119.707 120.200 -0.659 0.000 2.283 270 E HA 0.446 4.764 4.350 -0.054 0.000 0.258 270 E C -1.346 174.434 176.600 -1.366 0.000 0.893 270 E CA -0.516 55.331 56.400 -0.921 0.000 0.798 270 E CB 1.861 31.026 29.700 -0.891 0.000 1.242 270 E HN 0.198 nan 8.360 nan 0.000 0.414 271 H N 0.259 118.732 119.070 -0.996 0.000 2.895 271 H HA 0.631 5.155 4.556 -0.053 0.000 0.373 271 H C -0.043 174.676 175.328 -1.015 0.000 1.174 271 H CA -0.817 54.593 56.048 -1.063 0.000 1.144 271 H CB 2.135 31.547 29.762 -0.583 0.000 1.793 271 H HN 0.552 nan 8.280 nan 0.000 0.551 272 G N -0.002 108.199 108.800 -0.998 0.000 2.471 272 G HA2 0.376 4.304 3.960 -0.054 0.000 0.332 272 G HA3 0.376 4.304 3.960 -0.054 0.000 0.332 272 G C -1.657 173.114 174.900 -0.216 0.000 1.176 272 G CA -0.529 44.260 45.100 -0.519 0.000 0.949 272 G HN 0.476 nan 8.290 nan 0.000 0.488 273 W N 2.558 123.915 121.300 0.095 0.000 2.631 273 W HA 0.416 5.043 4.660 -0.055 0.000 0.321 273 W C -1.163 175.555 176.519 0.332 0.000 1.004 273 W CA -1.625 55.853 57.345 0.222 0.000 1.291 273 W CB 1.324 30.885 29.460 0.169 0.000 1.300 273 W HN 0.777 nan 8.180 nan 0.000 0.422 274 D N 1.585 122.443 120.400 0.764 0.000 2.668 274 D HA 0.264 4.872 4.640 -0.054 0.000 0.249 274 D C 0.665 177.215 176.300 0.418 0.000 1.150 274 D CA -0.241 54.040 54.000 0.468 0.000 1.090 274 D CB 0.538 41.557 40.800 0.365 0.000 1.244 274 D HN 0.057 nan 8.370 nan 0.000 0.636 275 D N -0.867 119.695 120.400 0.270 0.000 2.221 275 D HA -0.088 4.520 4.640 -0.054 0.000 0.204 275 D C 0.653 177.153 176.300 0.333 0.000 0.982 275 D CA 1.065 55.225 54.000 0.267 0.000 0.857 275 D CB -0.018 40.868 40.800 0.143 0.000 0.934 275 D HN 0.366 nan 8.370 nan 0.000 0.475 276 D N -0.887 119.628 120.400 0.192 0.000 2.392 276 D HA 0.258 4.865 4.640 -0.054 0.000 0.206 276 D C 1.381 177.526 176.300 -0.260 0.000 1.046 276 D CA 0.701 54.721 54.000 0.034 0.000 0.865 276 D CB 1.511 42.321 40.800 0.017 0.000 0.969 276 D HN 0.245 nan 8.370 nan 0.000 0.509 277 G N -0.055 108.662 108.800 -0.138 0.000 2.278 277 G HA2 -0.007 3.920 3.960 -0.054 0.000 0.265 277 G HA3 -0.007 3.920 3.960 -0.054 0.000 0.265 277 G C -1.476 173.453 174.900 0.048 0.000 1.329 277 G CA -0.645 44.289 45.100 -0.277 0.000 1.017 277 G HN -0.019 nan 8.290 nan 0.000 0.472 278 V N 1.366 121.155 119.914 -0.208 0.000 2.407 278 V HA 0.695 4.783 4.120 -0.054 0.000 0.278 278 V C -0.084 176.056 176.094 0.077 0.000 1.037 278 V CA 0.030 62.198 62.300 -0.220 0.000 0.900 278 V CB 0.214 31.712 31.823 -0.541 0.000 0.983 278 V HN 1.035 nan 8.190 nan 0.000 0.459 279 F N 1.991 121.970 119.950 0.048 0.000 2.576 279 F HA 0.565 5.060 4.527 -0.053 0.000 0.313 279 F C -0.406 175.478 175.800 0.139 0.000 1.078 279 F CA -1.135 56.935 58.000 0.117 0.000 0.921 279 F CB 1.461 40.541 39.000 0.133 0.000 1.232 279 F HN 0.424 nan 8.300 nan 0.000 0.459 280 N N 1.679 120.486 118.700 0.178 0.000 2.529 280 N HA 0.219 4.927 4.740 -0.054 0.000 0.278 280 N C 0.046 175.596 175.510 0.066 0.000 1.146 280 N CA -0.684 52.235 53.050 -0.218 0.000 0.980 280 N CB 0.666 39.091 38.487 -0.103 0.000 1.124 280 N HN 0.589 nan 8.380 nan 0.000 0.458 281 F N 1.119 120.927 119.950 -0.237 0.000 2.456 281 F HA 0.157 4.652 4.527 -0.053 0.000 0.298 281 F C 0.828 176.566 175.800 -0.104 0.000 1.104 281 F CA 0.411 58.365 58.000 -0.077 0.000 1.435 281 F CB -0.307 38.636 39.000 -0.095 0.000 1.078 281 F HN 0.456 nan 8.300 nan 0.000 0.546 282 E N -1.296 118.874 120.200 -0.050 0.000 2.249 282 E HA 0.531 4.848 4.350 -0.054 0.000 0.263 282 E C 0.681 177.224 176.600 -0.095 0.000 0.950 282 E CA -0.294 55.991 56.400 -0.193 0.000 0.827 282 E CB 1.409 30.897 29.700 -0.352 0.000 1.220 282 E HN 0.026 nan 8.360 nan 0.000 0.411 283 G N 0.153 108.888 108.800 -0.108 0.000 3.453 283 G HA2 0.412 4.340 3.960 -0.054 0.000 0.263 283 G HA3 0.412 4.340 3.960 -0.054 0.000 0.263 283 G C 0.159 175.002 174.900 -0.095 0.000 1.060 283 G CA 0.316 45.401 45.100 -0.025 0.000 0.793 283 G HN 0.497 nan 8.290 nan 0.000 0.532 284 G N -1.416 107.255 108.800 -0.214 0.000 2.721 284 G HA2 0.474 4.401 3.960 -0.054 0.000 0.296 284 G HA3 0.474 4.401 3.960 -0.054 0.000 0.296 284 G C -1.590 173.093 174.900 -0.360 0.000 1.383 284 G CA -0.478 44.444 45.100 -0.298 0.000 0.788 284 G HN 0.232 nan 8.290 nan 0.000 0.500 285 C N -1.045 117.930 119.300 -0.541 0.000 2.634 285 C HA 0.674 5.102 4.460 -0.054 0.000 0.313 285 C C -1.365 173.234 174.990 -0.652 0.000 1.198 285 C CA -0.662 58.018 59.018 -0.563 0.000 1.605 285 C CB 1.299 28.741 27.740 -0.498 0.000 2.196 285 C HN 0.623 nan 8.230 nan 0.000 0.486 286 Y N 2.318 122.323 120.300 -0.493 0.000 2.749 286 Y HA 0.604 5.121 4.550 -0.054 0.000 0.343 286 Y C 0.189 175.973 175.900 -0.194 0.000 1.015 286 Y CA -0.981 56.913 58.100 -0.343 0.000 1.270 286 Y CB 0.203 38.537 38.460 -0.209 0.000 1.097 286 Y HN 0.866 nan 8.280 nan 0.000 0.571 287 A N 4.810 127.518 122.820 -0.187 0.000 2.354 287 A HA 0.454 4.742 4.320 -0.054 0.000 0.269 287 A C -0.108 177.374 177.584 -0.170 0.000 1.109 287 A CA -0.684 51.285 52.037 -0.114 0.000 0.800 287 A CB 0.354 19.393 19.000 0.065 0.000 1.045 287 A HN 0.703 nan 8.150 nan 0.000 0.489 288 K N 0.750 121.065 120.400 -0.142 0.000 2.298 288 K HA 0.299 4.587 4.320 -0.054 0.000 0.280 288 K C 0.865 177.426 176.600 -0.065 0.000 1.032 288 K CA 0.628 56.850 56.287 -0.109 0.000 0.958 288 K CB 0.677 33.127 32.500 -0.083 0.000 0.978 288 K HN 0.815 nan 8.250 nan 0.000 0.472 289 T N -0.576 113.963 114.554 -0.025 0.000 3.040 289 T HA 0.121 4.439 4.350 -0.054 0.000 0.266 289 T C 0.512 175.245 174.700 0.056 0.000 1.005 289 T CA -0.457 61.636 62.100 -0.012 0.000 0.906 289 T CB 0.004 68.953 68.868 0.136 0.000 1.082 289 T HN 0.364 nan 8.240 nan 0.000 0.531 290 I N 3.114 123.712 120.570 0.046 0.000 2.742 290 I HA 0.168 4.306 4.170 -0.054 0.000 0.287 290 I C 0.514 176.660 176.117 0.048 0.000 1.186 290 I CA 0.344 61.684 61.300 0.066 0.000 1.417 290 I CB -0.343 37.682 38.000 0.040 0.000 1.377 290 I HN 0.384 nan 8.210 nan 0.000 0.556 291 K N 3.903 124.358 120.400 0.091 0.000 3.069 291 K HA -0.220 4.068 4.320 -0.054 0.000 0.267 291 K C -0.186 176.414 176.600 0.001 0.000 1.082 291 K CA 0.251 56.576 56.287 0.063 0.000 0.782 291 K CB -1.659 30.861 32.500 0.033 0.000 1.230 291 K HN 0.510 nan 8.250 nan 0.000 0.488 292 L N 1.089 122.276 121.223 -0.060 0.000 2.499 292 L HA 0.075 4.383 4.340 -0.054 0.000 0.273 292 L C 0.208 176.966 176.870 -0.187 0.000 1.195 292 L CA 0.860 55.567 54.840 -0.222 0.000 0.882 292 L CB 1.340 43.059 42.059 -0.568 0.000 1.133 292 L HN 0.163 nan 8.230 nan 0.000 0.483 293 S N 3.357 118.957 115.700 -0.167 0.000 2.474 293 S HA 0.564 5.002 4.470 -0.054 0.000 0.321 293 S C 1.076 175.520 174.600 -0.261 0.000 1.080 293 S CA -0.157 57.937 58.200 -0.178 0.000 1.106 293 S CB 1.224 64.348 63.200 -0.126 0.000 0.984 293 S HN 0.894 nan 8.310 nan 0.000 0.464 294 K N 3.319 123.440 120.400 -0.465 0.000 2.044 294 K HA -0.099 4.189 4.320 -0.054 0.000 0.210 294 K C 2.134 178.534 176.600 -0.332 0.000 1.049 294 K CA 2.325 58.196 56.287 -0.694 0.000 0.927 294 K CB -1.924 29.937 32.500 -1.066 0.000 0.713 294 K HN 0.926 nan 8.250 nan 0.000 0.443 295 E N 0.213 120.266 120.200 -0.244 0.000 2.106 295 E HA 0.248 4.565 4.350 -0.054 0.000 0.192 295 E C 2.404 178.929 176.600 -0.124 0.000 0.984 295 E CA 1.566 57.872 56.400 -0.157 0.000 0.806 295 E CB -0.742 28.884 29.700 -0.124 0.000 0.750 295 E HN 0.869 nan 8.360 nan 0.000 0.458 296 A N 0.382 123.127 122.820 -0.125 0.000 2.021 296 A HA 0.098 4.386 4.320 -0.054 0.000 0.216 296 A C 1.284 178.808 177.584 -0.100 0.000 1.163 296 A CA 1.073 53.048 52.037 -0.103 0.000 0.676 296 A CB 0.236 19.178 19.000 -0.098 0.000 0.818 296 A HN 0.446 nan 8.150 nan 0.000 0.453 297 E N -0.304 119.832 120.200 -0.107 0.000 3.666 297 E HA 0.136 4.454 4.350 -0.054 0.000 0.230 297 E C -2.328 174.235 176.600 -0.061 0.000 1.235 297 E CA -1.677 54.672 56.400 -0.084 0.000 1.096 297 E CB 1.079 30.730 29.700 -0.082 0.000 1.287 297 E HN 0.320 nan 8.360 nan 0.000 0.406 298 P HA -0.157 nan 4.420 nan 0.000 0.217 298 P C 0.810 178.107 177.300 -0.005 0.000 1.150 298 P CA 1.185 64.263 63.100 -0.036 0.000 0.832 298 P CB 0.543 32.209 31.700 -0.057 0.000 0.787 299 E N 0.099 120.275 120.200 -0.041 0.000 2.047 299 E HA -0.084 4.234 4.350 -0.054 0.000 0.191 299 E C 2.254 178.790 176.600 -0.107 0.000 0.987 299 E CA 0.921 57.282 56.400 -0.066 0.000 0.799 299 E CB -0.998 28.663 29.700 -0.065 0.000 0.752 299 E HN 0.255 nan 8.360 nan 0.000 0.449 300 I N -0.110 120.412 120.570 -0.081 0.000 2.226 300 I HA -0.286 3.852 4.170 -0.054 0.000 0.245 300 I C 2.141 178.181 176.117 -0.128 0.000 1.100 300 I CA 1.174 62.411 61.300 -0.104 0.000 1.374 300 I CB -0.240 37.750 38.000 -0.017 0.000 1.057 300 I HN 0.145 nan 8.210 nan 0.000 0.413 301 Y N 2.142 122.332 120.300 -0.183 0.000 2.145 301 Y HA -0.281 4.237 4.550 -0.054 0.000 0.286 301 Y C 2.109 177.920 175.900 -0.150 0.000 1.145 301 Y CA 2.091 60.083 58.100 -0.179 0.000 1.148 301 Y CB -0.443 37.921 38.460 -0.160 0.000 0.981 301 Y HN 0.203 nan 8.280 nan 0.000 0.507 302 N N -0.272 118.412 118.700 -0.027 0.000 2.494 302 N HA -0.016 4.692 4.740 -0.054 0.000 0.182 302 N C 1.653 177.032 175.510 -0.219 0.000 1.076 302 N CA 0.630 53.622 53.050 -0.096 0.000 0.908 302 N CB -0.160 38.319 38.487 -0.013 0.000 0.967 302 N HN 0.423 nan 8.380 nan 0.000 0.449 303 A N 0.626 123.250 122.820 -0.326 0.000 2.066 303 A HA 0.042 4.330 4.320 -0.054 0.000 0.218 303 A C 0.803 178.219 177.584 -0.280 0.000 1.157 303 A CA 0.402 52.160 52.037 -0.465 0.000 0.670 303 A CB -0.320 17.977 19.000 -1.172 0.000 0.804 303 A HN 0.205 nan 8.150 nan 0.000 0.453 304 I N 1.762 122.171 120.570 -0.269 0.000 2.329 304 I HA 0.275 4.413 4.170 -0.054 0.000 0.295 304 I C 0.547 176.592 176.117 -0.120 0.000 1.109 304 I CA -0.020 61.195 61.300 -0.142 0.000 1.297 304 I CB -0.259 37.631 38.000 -0.184 0.000 1.433 304 I HN 0.492 nan 8.210 nan 0.000 0.509 305 R N 4.410 124.896 120.500 -0.024 0.000 2.835 305 R HA 0.415 4.723 4.340 -0.054 0.000 0.271 305 R C -0.744 175.593 176.300 0.062 0.000 1.013 305 R CA -1.185 54.896 56.100 -0.032 0.000 0.876 305 R CB 0.835 31.052 30.300 -0.138 0.000 1.348 305 R HN 0.342 nan 8.270 nan 0.000 0.453 306 R N 0.692 121.214 120.500 0.037 0.000 2.537 306 R HA -0.069 4.239 4.340 -0.054 0.000 0.281 306 R C -0.712 175.659 176.300 0.120 0.000 0.988 306 R CA 1.853 58.005 56.100 0.088 0.000 1.077 306 R CB -0.098 30.178 30.300 -0.040 0.000 0.932 306 R HN 0.799 nan 8.270 nan 0.000 0.409 307 D N -0.163 120.345 120.400 0.181 0.000 2.330 307 D HA -0.158 4.450 4.640 -0.054 0.000 0.168 307 D C -0.366 176.036 176.300 0.170 0.000 0.992 307 D CA 1.520 55.574 54.000 0.090 0.000 1.025 307 D CB -1.341 39.222 40.800 -0.394 0.000 1.089 307 D HN 0.711 nan 8.370 nan 0.000 0.487 308 A N 0.222 123.147 122.820 0.175 0.000 2.386 308 A HA 0.518 4.806 4.320 -0.054 0.000 0.248 308 A C -0.012 177.617 177.584 0.076 0.000 1.082 308 A CA 0.048 52.144 52.037 0.099 0.000 0.789 308 A CB 0.544 19.637 19.000 0.154 0.000 1.025 308 A HN 0.235 nan 8.150 nan 0.000 0.490 309 L N 2.636 123.828 121.223 -0.051 0.000 2.342 309 L HA 0.523 4.830 4.340 -0.054 0.000 0.276 309 L C -0.802 176.060 176.870 -0.012 0.000 0.997 309 L CA -0.126 54.651 54.840 -0.105 0.000 0.838 309 L CB 1.000 42.829 42.059 -0.382 0.000 1.224 309 L HN 0.645 nan 8.230 nan 0.000 0.416 310 L N 4.339 125.566 121.223 0.006 0.000 2.417 310 L HA 0.408 4.716 4.340 -0.054 0.000 0.268 310 L C -0.009 176.832 176.870 -0.049 0.000 1.158 310 L CA 0.017 54.868 54.840 0.018 0.000 0.819 310 L CB 0.743 42.815 42.059 0.022 0.000 1.112 310 L HN 0.580 nan 8.230 nan 0.000 0.458 311 E N 2.208 122.400 120.200 -0.013 0.000 2.218 311 E HA 0.296 4.614 4.350 -0.054 0.000 0.263 311 E C -0.409 176.169 176.600 -0.037 0.000 0.879 311 E CA -0.530 55.831 56.400 -0.065 0.000 0.762 311 E CB 1.356 31.069 29.700 0.022 0.000 1.166 311 E HN 0.631 nan 8.360 nan 0.000 0.415 312 N N -0.558 118.090 118.700 -0.086 0.000 2.863 312 N HA -0.216 4.491 4.740 -0.054 0.000 0.245 312 N C 0.197 175.679 175.510 -0.047 0.000 1.001 312 N CA 0.785 53.795 53.050 -0.066 0.000 0.901 312 N CB -1.237 37.224 38.487 -0.044 0.000 1.124 312 N HN 0.357 nan 8.380 nan 0.000 0.582 313 V N -0.916 118.971 119.914 -0.044 0.000 3.051 313 V HA 0.445 4.533 4.120 -0.054 0.000 0.306 313 V C 1.125 177.165 176.094 -0.091 0.000 1.083 313 V CA 0.106 62.373 62.300 -0.056 0.000 1.104 313 V CB 1.384 33.160 31.823 -0.079 0.000 1.027 313 V HN 0.237 nan 8.190 nan 0.000 0.483 314 T N 1.406 115.898 114.554 -0.104 0.000 2.771 314 T HA 0.625 4.943 4.350 -0.054 0.000 0.291 314 T C -0.443 174.175 174.700 -0.137 0.000 0.954 314 T CA -0.581 61.459 62.100 -0.100 0.000 1.045 314 T CB 0.899 69.724 68.868 -0.072 0.000 0.917 314 T HN 0.835 nan 8.240 nan 0.000 0.484 315 V N 5.359 125.206 119.914 -0.112 0.000 2.384 315 V HA 0.431 4.519 4.120 -0.054 0.000 0.287 315 V C 0.815 176.860 176.094 -0.081 0.000 1.020 315 V CA -1.040 61.192 62.300 -0.114 0.000 0.850 315 V CB 1.086 32.851 31.823 -0.097 0.000 0.987 315 V HN 0.886 nan 8.190 nan 0.000 0.436 316 R N 2.527 122.980 120.500 -0.080 0.000 2.726 316 R HA 0.348 4.656 4.340 -0.054 0.000 0.272 316 R C 1.625 177.899 176.300 -0.043 0.000 1.097 316 R CA 0.363 56.430 56.100 -0.055 0.000 1.198 316 R CB 0.416 30.686 30.300 -0.051 0.000 1.114 316 R HN 0.863 nan 8.270 nan 0.000 0.550 317 E N 1.412 121.592 120.200 -0.032 0.000 2.265 317 E HA -0.185 4.133 4.350 -0.054 0.000 0.196 317 E C 1.027 177.614 176.600 -0.022 0.000 0.996 317 E CA 1.756 58.141 56.400 -0.025 0.000 0.832 317 E CB -0.638 29.050 29.700 -0.020 0.000 0.756 317 E HN 0.766 nan 8.360 nan 0.000 0.491 318 D N -2.131 118.256 120.400 -0.022 0.000 2.328 318 D HA 0.256 4.864 4.640 -0.054 0.000 0.226 318 D C 1.437 177.726 176.300 -0.018 0.000 1.066 318 D CA 0.828 54.819 54.000 -0.016 0.000 0.861 318 D CB -0.032 40.761 40.800 -0.012 0.000 0.912 318 D HN 0.740 nan 8.370 nan 0.000 0.521 319 G N 0.266 109.049 108.800 -0.027 0.000 2.217 319 G HA2 -0.288 3.640 3.960 -0.054 0.000 0.246 319 G HA3 -0.288 3.640 3.960 -0.054 0.000 0.246 319 G C 0.575 175.447 174.900 -0.046 0.000 0.990 319 G CA 0.528 45.610 45.100 -0.031 0.000 0.627 319 G HN 0.789 nan 8.290 nan 0.000 0.522 320 T N -0.548 113.977 114.554 -0.048 0.000 2.849 320 T HA 0.682 5.000 4.350 -0.054 0.000 0.284 320 T C 0.362 174.984 174.700 -0.130 0.000 1.004 320 T CA -0.356 61.706 62.100 -0.064 0.000 1.021 320 T CB 1.824 70.672 68.868 -0.033 0.000 1.013 320 T HN 0.602 nan 8.240 nan 0.000 0.527 321 I N 1.581 122.023 120.570 -0.214 0.000 2.378 321 I HA 0.270 4.408 4.170 -0.054 0.000 0.291 321 I C -0.210 175.667 176.117 -0.399 0.000 0.992 321 I CA -0.838 60.208 61.300 -0.423 0.000 1.154 321 I CB 1.592 39.079 38.000 -0.854 0.000 1.315 321 I HN 0.637 nan 8.210 nan 0.000 0.448 322 D N 5.937 126.164 120.400 -0.288 0.000 2.453 322 D HA 0.154 4.762 4.640 -0.054 0.000 0.223 322 D C 0.621 176.827 176.300 -0.156 0.000 1.183 322 D CA -0.086 53.818 54.000 -0.161 0.000 0.933 322 D CB 0.397 41.148 40.800 -0.083 0.000 1.038 322 D HN 0.280 nan 8.370 nan 0.000 0.513 323 F N 1.137 121.101 119.950 0.025 0.000 2.407 323 F HA -0.054 4.441 4.527 -0.053 0.000 0.299 323 F C 1.897 177.705 175.800 0.013 0.000 1.097 323 F CA 0.540 58.556 58.000 0.026 0.000 1.422 323 F CB 0.110 39.142 39.000 0.053 0.000 1.067 323 F HN 0.305 nan 8.300 nan 0.000 0.539 324 D N -0.744 119.760 120.400 0.172 0.000 2.317 324 D HA -0.099 4.509 4.640 -0.054 0.000 0.211 324 D C 0.553 176.889 176.300 0.061 0.000 0.966 324 D CA 0.669 54.730 54.000 0.101 0.000 0.876 324 D CB -0.408 40.434 40.800 0.070 0.000 0.927 324 D HN 0.125 nan 8.370 nan 0.000 0.519 325 D N 0.318 120.741 120.400 0.039 0.000 2.359 325 D HA 0.137 4.745 4.640 -0.054 0.000 0.250 325 D C 1.099 177.406 176.300 0.012 0.000 1.264 325 D CA -0.052 53.954 54.000 0.011 0.000 0.911 325 D CB 0.499 41.290 40.800 -0.015 0.000 1.056 325 D HN 0.040 nan 8.370 nan 0.000 0.499 326 G N 1.981 110.788 108.800 0.012 0.000 3.371 326 G HA2 -0.056 3.872 3.960 -0.054 0.000 0.248 326 G HA3 -0.056 3.872 3.960 -0.054 0.000 0.248 326 G C 1.344 176.238 174.900 -0.009 0.000 1.161 326 G CA 0.271 45.375 45.100 0.006 0.000 0.796 326 G HN 0.455 nan 8.290 nan 0.000 0.539 327 S N 0.362 116.053 115.700 -0.014 0.000 2.428 327 S HA -0.059 4.379 4.470 -0.054 0.000 0.230 327 S C 2.012 176.593 174.600 -0.032 0.000 1.014 327 S CA 1.240 59.427 58.200 -0.022 0.000 0.957 327 S CB 0.060 63.248 63.200 -0.020 0.000 0.784 327 S HN 0.278 nan 8.310 nan 0.000 0.499 328 K N 1.664 122.043 120.400 -0.036 0.000 2.076 328 K HA 0.143 4.431 4.320 -0.054 0.000 0.204 328 K C 0.678 177.244 176.600 -0.057 0.000 1.051 328 K CA 1.309 57.566 56.287 -0.050 0.000 0.949 328 K CB -0.232 32.236 32.500 -0.053 0.000 0.726 328 K HN 0.407 nan 8.250 nan 0.000 0.443 329 T N -1.662 112.867 114.554 -0.042 0.000 2.827 329 T HA 0.177 4.495 4.350 -0.054 0.000 0.328 329 T C -0.645 174.043 174.700 -0.020 0.000 1.598 329 T CA -0.627 61.448 62.100 -0.041 0.000 1.043 329 T CB 1.329 70.164 68.868 -0.055 0.000 1.447 329 T HN 0.047 nan 8.240 nan 0.000 0.491 330 E N 1.459 121.650 120.200 -0.015 0.000 2.347 330 E HA 0.088 4.406 4.350 -0.054 0.000 0.196 330 E C 1.254 177.856 176.600 0.003 0.000 1.008 330 E CA 0.619 57.020 56.400 0.002 0.000 0.852 330 E CB 0.110 29.814 29.700 0.007 0.000 0.783 330 E HN 0.528 nan 8.360 nan 0.000 0.505 331 N N 0.987 119.683 118.700 -0.008 0.000 2.623 331 N HA -0.027 4.680 4.740 -0.054 0.000 0.263 331 N C -0.674 174.837 175.510 0.001 0.000 1.218 331 N CA 0.065 53.111 53.050 -0.007 0.000 0.949 331 N CB -0.009 38.471 38.487 -0.013 0.000 1.270 331 N HN 0.060 nan 8.380 nan 0.000 0.507 332 T N -0.824 113.735 114.554 0.009 0.000 2.916 332 T HA 0.238 4.556 4.350 -0.054 0.000 0.303 332 T C 0.165 174.865 174.700 -0.001 0.000 1.025 332 T CA -0.278 61.837 62.100 0.026 0.000 1.142 332 T CB 1.323 70.227 68.868 0.060 0.000 0.947 332 T HN 0.117 nan 8.240 nan 0.000 0.544 333 R N 1.232 121.736 120.500 0.007 0.000 2.774 333 R HA 0.729 5.036 4.340 -0.054 0.000 0.272 333 R C -1.554 174.773 176.300 0.046 0.000 1.000 333 R CA -0.902 55.151 56.100 -0.078 0.000 0.906 333 R CB 2.286 32.429 30.300 -0.262 0.000 1.227 333 R HN 0.597 nan 8.270 nan 0.000 0.468 334 V N 1.457 121.402 119.914 0.052 0.000 2.638 334 V HA 0.482 4.570 4.120 -0.054 0.000 0.306 334 V C -0.494 175.672 176.094 0.120 0.000 1.052 334 V CA -0.400 61.980 62.300 0.134 0.000 0.885 334 V CB 2.047 33.978 31.823 0.180 0.000 0.999 334 V HN 0.939 nan 8.190 nan 0.000 0.424 335 S N 6.465 122.212 115.700 0.079 0.000 2.578 335 S HA 0.884 5.321 4.470 -0.054 0.000 0.283 335 S C -0.962 173.501 174.600 -0.227 0.000 1.195 335 S CA -0.467 57.611 58.200 -0.204 0.000 1.050 335 S CB 1.551 64.508 63.200 -0.405 0.000 1.012 335 S HN 1.174 nan 8.310 nan 0.000 0.511 336 Y N -2.398 117.746 120.300 -0.261 0.000 2.581 336 Y HA 0.720 5.238 4.550 -0.054 0.000 0.337 336 Y C -3.391 172.210 175.900 -0.497 0.000 1.108 336 Y CA -3.105 54.728 58.100 -0.444 0.000 1.033 336 Y CB 0.086 38.278 38.460 -0.446 0.000 1.318 336 Y HN 0.402 nan 8.280 nan 0.000 0.459 337 P HA 0.101 nan 4.420 nan 0.000 0.266 337 P C 0.948 178.015 177.300 -0.389 0.000 1.195 337 P CA 0.008 62.824 63.100 -0.472 0.000 0.768 337 P CB 1.199 32.417 31.700 -0.803 0.000 0.838 338 I N 2.920 123.381 120.570 -0.182 0.000 2.454 338 I HA -0.284 3.854 4.170 -0.054 0.000 0.254 338 I C 1.561 177.699 176.117 0.035 0.000 1.156 338 I CA 1.292 62.582 61.300 -0.017 0.000 1.433 338 I CB -0.164 37.847 38.000 0.018 0.000 1.082 338 I HN 0.378 nan 8.210 nan 0.000 0.432 339 Y N -1.499 118.870 120.300 0.114 0.000 2.632 339 Y HA -0.035 4.482 4.550 -0.054 0.000 0.301 339 Y C 1.924 177.923 175.900 0.166 0.000 1.172 339 Y CA 0.461 58.631 58.100 0.117 0.000 1.328 339 Y CB -1.892 36.627 38.460 0.098 0.000 1.016 339 Y HN 0.261 nan 8.280 nan 0.000 0.529 340 H N 0.192 119.079 119.070 -0.305 0.000 2.545 340 H HA 0.053 4.577 4.556 -0.054 0.000 0.282 340 H C 0.023 175.236 175.328 -0.191 0.000 1.020 340 H CA -0.066 55.841 56.048 -0.235 0.000 1.243 340 H CB 0.377 29.918 29.762 -0.370 0.000 1.377 340 H HN 0.209 nan 8.280 nan 0.000 0.581 341 I N 1.603 122.185 120.570 0.020 0.000 2.353 341 I HA -0.054 4.084 4.170 -0.054 0.000 0.293 341 I C 0.761 176.895 176.117 0.029 0.000 0.992 341 I CA -0.219 61.077 61.300 -0.006 0.000 1.268 341 I CB 1.479 39.496 38.000 0.028 0.000 1.387 341 I HN 0.102 nan 8.210 nan 0.000 0.478 342 D N 3.477 123.878 120.400 0.001 0.000 2.123 342 D HA -0.111 4.497 4.640 -0.054 0.000 0.200 342 D C 0.800 177.111 176.300 0.019 0.000 0.976 342 D CA 1.533 55.540 54.000 0.012 0.000 0.831 342 D CB 0.107 40.902 40.800 -0.010 0.000 0.974 342 D HN 0.391 nan 8.370 nan 0.000 0.469 343 N N 0.402 119.107 118.700 0.009 0.000 2.678 343 N HA 0.284 4.992 4.740 -0.054 0.000 0.231 343 N C -0.822 174.697 175.510 0.016 0.000 1.038 343 N CA -0.332 52.724 53.050 0.009 0.000 0.932 343 N CB -0.011 38.473 38.487 -0.005 0.000 1.176 343 N HN 0.118 nan 8.380 nan 0.000 0.511 344 I N -0.919 119.670 120.570 0.031 0.000 2.934 344 I HA 0.608 4.746 4.170 -0.054 0.000 0.306 344 I C -0.698 175.442 176.117 0.039 0.000 1.110 344 I CA -1.222 60.101 61.300 0.040 0.000 1.019 344 I CB 1.703 39.743 38.000 0.066 0.000 1.227 344 I HN -0.196 nan 8.210 nan 0.000 0.434 345 V N 3.995 123.932 119.914 0.038 0.000 2.572 345 V HA 0.306 4.394 4.120 -0.054 0.000 0.291 345 V C 0.198 176.325 176.094 0.055 0.000 1.039 345 V CA 0.076 62.399 62.300 0.038 0.000 1.055 345 V CB 0.191 32.034 31.823 0.033 0.000 0.969 345 V HN 0.929 nan 8.190 nan 0.000 0.482 346 K N 4.760 125.189 120.400 0.049 0.000 2.556 346 K HA 0.558 4.846 4.320 -0.054 0.000 0.274 346 K C -2.462 174.164 176.600 0.043 0.000 0.966 346 K CA -1.334 54.987 56.287 0.057 0.000 0.865 346 K CB 1.555 34.092 32.500 0.061 0.000 1.444 346 K HN 0.302 nan 8.250 nan 0.000 0.433 347 P HA 0.057 nan 4.420 nan 0.000 0.241 347 P C -0.266 177.077 177.300 0.072 0.000 1.191 347 P CA 0.176 63.311 63.100 0.057 0.000 0.771 347 P CB 0.246 31.975 31.700 0.048 0.000 0.929 348 V N 0.549 120.502 119.914 0.064 0.000 2.448 348 V HA 0.187 4.275 4.120 -0.054 0.000 0.295 348 V C 0.334 176.478 176.094 0.082 0.000 1.025 348 V CA -0.523 61.822 62.300 0.075 0.000 0.859 348 V CB 1.733 33.590 31.823 0.055 0.000 0.988 348 V HN -0.083 nan 8.190 nan 0.000 0.431 349 S N 6.022 121.785 115.700 0.104 0.000 3.517 349 S HA 0.323 4.761 4.470 -0.054 0.000 0.284 349 S C -0.014 174.673 174.600 0.145 0.000 1.260 349 S CA -0.340 57.927 58.200 0.110 0.000 0.975 349 S CB -0.668 62.596 63.200 0.106 0.000 1.540 349 S HN 0.860 nan 8.310 nan 0.000 0.506 350 K N -0.067 120.400 120.400 0.112 0.000 2.597 350 K HA 0.834 5.122 4.320 -0.054 0.000 0.282 350 K C -1.133 175.493 176.600 0.043 0.000 0.975 350 K CA -1.119 55.241 56.287 0.123 0.000 0.867 350 K CB 1.187 33.779 32.500 0.153 0.000 1.465 350 K HN 0.289 nan 8.250 nan 0.000 0.417 351 A N 0.793 123.613 122.820 0.000 0.000 2.593 351 A HA 0.814 5.102 4.320 -0.054 0.000 0.304 351 A C -0.154 177.376 177.584 -0.090 0.000 1.233 351 A CA -0.439 51.573 52.037 -0.041 0.000 0.661 351 A CB 0.491 19.457 19.000 -0.057 0.000 1.338 351 A HN 0.924 nan 8.150 nan 0.000 0.495 352 G N -1.002 107.739 108.800 -0.098 0.000 2.529 352 G HA2 0.440 4.368 3.960 -0.054 0.000 0.277 352 G HA3 0.440 4.368 3.960 -0.054 0.000 0.277 352 G C -0.174 174.593 174.900 -0.222 0.000 1.383 352 G CA -0.327 44.690 45.100 -0.138 0.000 1.050 352 G HN 0.685 nan 8.290 nan 0.000 0.526 353 H N -0.181 118.922 119.070 0.056 0.000 2.764 353 H HA 0.327 4.851 4.556 -0.053 0.000 0.341 353 H C 0.831 176.116 175.328 -0.072 0.000 1.072 353 H CA 0.275 56.390 56.048 0.111 0.000 1.444 353 H CB 0.701 30.687 29.762 0.373 0.000 1.458 353 H HN 0.552 nan 8.280 nan 0.000 0.572 354 A N 2.858 125.508 122.820 -0.284 0.000 2.488 354 A HA 0.100 4.388 4.320 -0.054 0.000 0.249 354 A C 1.302 178.924 177.584 0.063 0.000 1.083 354 A CA 0.015 51.878 52.037 -0.290 0.000 0.768 354 A CB 0.297 18.905 19.000 -0.653 0.000 1.017 354 A HN 0.827 nan 8.150 nan 0.000 0.496 355 T N 1.010 115.578 114.554 0.023 0.000 2.990 355 T HA 0.151 4.469 4.350 -0.054 0.000 0.250 355 T C 0.368 175.101 174.700 0.055 0.000 1.041 355 T CA 0.649 62.792 62.100 0.071 0.000 1.010 355 T CB -0.162 68.736 68.868 0.050 0.000 1.003 355 T HN 0.541 nan 8.240 nan 0.000 0.499 356 K N 1.803 122.200 120.400 -0.005 0.000 2.376 356 K HA 0.608 4.896 4.320 -0.054 0.000 0.257 356 K C -1.416 175.134 176.600 -0.083 0.000 0.939 356 K CA -0.477 55.816 56.287 0.010 0.000 0.809 356 K CB 2.446 34.883 32.500 -0.105 0.000 1.121 356 K HN -0.079 nan 8.250 nan 0.000 0.425 357 V N 4.936 124.838 119.914 -0.019 0.000 2.409 357 V HA 0.410 4.498 4.120 -0.054 0.000 0.290 357 V C -0.434 175.574 176.094 -0.143 0.000 1.017 357 V CA -0.856 61.410 62.300 -0.057 0.000 0.841 357 V CB 1.294 33.129 31.823 0.021 0.000 1.003 357 V HN 0.566 nan 8.190 nan 0.000 0.426 358 I N 5.483 125.964 120.570 -0.148 0.000 2.339 358 I HA 0.464 4.602 4.170 -0.054 0.000 0.290 358 I C -0.671 175.546 176.117 0.167 0.000 0.994 358 I CA -0.100 61.147 61.300 -0.087 0.000 1.191 358 I CB 1.164 39.046 38.000 -0.198 0.000 1.343 358 I HN 0.312 nan 8.210 nan 0.000 0.458 359 F N 6.795 126.761 119.950 0.027 0.000 2.371 359 F HA 0.436 4.927 4.527 -0.059 0.000 0.363 359 F C 0.121 175.817 175.800 -0.173 0.000 1.122 359 F CA -1.056 56.823 58.000 -0.202 0.000 1.129 359 F CB 0.229 39.161 39.000 -0.113 0.000 1.173 359 F HN 0.158 nan 8.300 nan 0.000 0.489 360 L N 2.583 123.787 121.223 -0.032 0.000 2.350 360 L HA 0.636 4.944 4.340 -0.054 0.000 0.275 360 L C 0.480 177.353 176.870 0.005 0.000 1.099 360 L CA -0.279 54.573 54.840 0.020 0.000 0.808 360 L CB 1.703 43.781 42.059 0.031 0.000 1.149 360 L HN 0.575 nan 8.230 nan 0.000 0.442 361 T N 1.566 116.188 114.554 0.112 0.000 2.982 361 T HA 0.634 4.952 4.350 -0.054 0.000 0.321 361 T C -1.255 173.541 174.700 0.159 0.000 1.229 361 T CA -0.463 61.751 62.100 0.189 0.000 1.044 361 T CB 1.491 70.592 68.868 0.389 0.000 1.184 361 T HN 0.642 nan 8.240 nan 0.000 0.477 362 A N 3.512 126.413 122.820 0.135 0.000 2.540 362 A HA 0.515 4.803 4.320 -0.054 0.000 0.340 362 A C -0.233 177.584 177.584 0.388 0.000 1.424 362 A CA -0.513 51.633 52.037 0.182 0.000 0.940 362 A CB 0.031 19.114 19.000 0.139 0.000 1.149 362 A HN 0.746 nan 8.150 nan 0.000 0.505 363 D N 3.103 123.794 120.400 0.485 0.000 2.422 363 D HA 0.437 5.045 4.640 -0.054 0.000 0.227 363 D C 1.099 177.836 176.300 0.728 0.000 1.190 363 D CA 0.398 54.786 54.000 0.647 0.000 0.905 363 D CB 1.022 42.217 40.800 0.659 0.000 1.034 363 D HN 0.405 nan 8.370 nan 0.000 0.507 364 A N 3.495 126.612 122.820 0.494 0.000 2.119 364 A HA -0.058 4.229 4.320 -0.054 0.000 0.217 364 A C 1.617 179.166 177.584 -0.057 0.000 1.153 364 A CA 0.467 52.459 52.037 -0.075 0.000 0.692 364 A CB -0.654 18.003 19.000 -0.572 0.000 0.799 364 A HN 0.634 nan 8.150 nan 0.000 0.458 365 F N -0.098 119.975 119.950 0.204 0.000 2.365 365 F HA 0.171 4.669 4.527 -0.048 0.000 0.300 365 F C 1.922 177.869 175.800 0.245 0.000 1.090 365 F CA 0.956 59.072 58.000 0.193 0.000 1.408 365 F CB -0.242 38.885 39.000 0.212 0.000 1.060 365 F HN 0.366 nan 8.300 nan 0.000 0.534 366 G N 0.447 109.540 108.800 0.490 0.000 2.272 366 G HA2 -0.235 3.693 3.960 -0.054 0.000 0.280 366 G HA3 -0.235 3.693 3.960 -0.054 0.000 0.280 366 G C 0.569 175.800 174.900 0.553 0.000 1.067 366 G CA 0.336 45.732 45.100 0.494 0.000 0.902 366 G HN 0.278 nan 8.290 nan 0.000 0.500 367 V N -0.562 119.609 119.914 0.428 0.000 3.013 367 V HA 0.346 4.434 4.120 -0.054 0.000 0.238 367 V C 1.706 178.038 176.094 0.396 0.000 1.161 367 V CA 0.740 63.248 62.300 0.347 0.000 1.170 367 V CB 0.095 31.916 31.823 -0.004 0.000 0.917 367 V HN 0.400 nan 8.190 nan 0.000 0.478 368 L N 2.586 123.916 121.223 0.177 0.000 2.395 368 L HA 0.315 4.622 4.340 -0.054 0.000 0.269 368 L C -2.164 174.778 176.870 0.121 0.000 1.133 368 L CA -1.510 53.347 54.840 0.029 0.000 0.812 368 L CB 0.884 42.948 42.059 0.009 0.000 1.125 368 L HN 0.136 nan 8.230 nan 0.000 0.452 369 P HA 0.217 nan 4.420 nan 0.000 0.276 369 P C -2.373 174.947 177.300 0.034 0.000 1.244 369 P CA -1.797 61.322 63.100 0.031 0.000 0.801 369 P CB 0.294 31.974 31.700 -0.034 0.000 1.006 370 P HA -0.099 nan 4.420 nan 0.000 0.217 370 P C 0.237 177.543 177.300 0.011 0.000 1.148 370 P CA 1.405 64.515 63.100 0.017 0.000 0.828 370 P CB 0.264 31.964 31.700 -0.000 0.000 0.783 371 V N -1.913 117.999 119.914 -0.003 0.000 3.000 371 V HA 0.509 4.597 4.120 -0.054 0.000 0.300 371 V C -1.723 174.363 176.094 -0.014 0.000 1.251 371 V CA -0.522 61.779 62.300 0.002 0.000 0.972 371 V CB 2.313 34.130 31.823 -0.010 0.000 1.065 371 V HN 0.032 nan 8.190 nan 0.000 0.431 372 S N 3.942 119.648 115.700 0.011 0.000 2.541 372 S HA 0.933 5.371 4.470 -0.054 0.000 0.271 372 S C -0.398 174.231 174.600 0.047 0.000 1.133 372 S CA -0.299 57.899 58.200 -0.003 0.000 0.876 372 S CB 1.830 65.004 63.200 -0.043 0.000 1.105 372 S HN 1.599 nan 8.310 nan 0.000 0.470 373 R N 1.050 121.567 120.500 0.028 0.000 2.254 373 R HA 0.731 5.039 4.340 -0.054 0.000 0.318 373 R C -0.714 175.504 176.300 -0.137 0.000 1.031 373 R CA -0.533 55.527 56.100 -0.067 0.000 0.905 373 R CB -0.340 29.947 30.300 -0.021 0.000 1.050 373 R HN 0.547 nan 8.270 nan 0.000 0.456 374 L N 1.913 123.009 121.223 -0.212 0.000 2.379 374 L HA 0.513 4.821 4.340 -0.054 0.000 0.269 374 L C 1.447 178.253 176.870 -0.108 0.000 1.084 374 L CA -0.248 54.530 54.840 -0.103 0.000 0.802 374 L CB 1.843 43.860 42.059 -0.070 0.000 1.175 374 L HN 0.966 nan 8.230 nan 0.000 0.448 375 T N -1.097 113.436 114.554 -0.036 0.000 2.788 375 T HA 0.436 4.754 4.350 -0.054 0.000 0.280 375 T C 1.155 175.846 174.700 -0.015 0.000 0.984 375 T CA -0.054 62.024 62.100 -0.036 0.000 0.972 375 T CB 0.598 69.455 68.868 -0.019 0.000 1.039 375 T HN 0.590 nan 8.240 nan 0.000 0.530 376 A N 0.060 122.869 122.820 -0.018 0.000 2.014 376 A HA 0.010 4.298 4.320 -0.054 0.000 0.218 376 A C 1.940 179.547 177.584 0.038 0.000 1.163 376 A CA 1.238 53.272 52.037 -0.005 0.000 0.652 376 A CB -0.807 18.183 19.000 -0.018 0.000 0.808 376 A HN 0.841 nan 8.150 nan 0.000 0.449 377 D N -0.651 119.772 120.400 0.038 0.000 2.162 377 D HA -0.060 4.548 4.640 -0.054 0.000 0.205 377 D C 2.145 178.508 176.300 0.106 0.000 0.964 377 D CA 0.975 55.010 54.000 0.058 0.000 0.847 377 D CB -0.371 40.440 40.800 0.018 0.000 0.988 377 D HN 0.527 nan 8.370 nan 0.000 0.480 378 Q N 0.005 119.869 119.800 0.107 0.000 2.135 378 Q HA -0.111 4.196 4.340 -0.054 0.000 0.204 378 Q C 1.935 178.187 176.000 0.420 0.000 0.981 378 Q CA 1.432 57.370 55.803 0.225 0.000 0.856 378 Q CB -0.041 28.824 28.738 0.212 0.000 0.902 378 Q HN 0.218 nan 8.270 nan 0.000 0.425 379 T N 0.787 115.527 114.554 0.310 0.000 2.708 379 T HA -0.189 4.129 4.350 -0.054 0.000 0.266 379 T C 1.714 176.703 174.700 0.481 0.000 1.037 379 T CA 1.334 63.678 62.100 0.406 0.000 1.146 379 T CB -0.132 68.830 68.868 0.158 0.000 0.865 379 T HN 0.340 nan 8.240 nan 0.000 0.435 380 Q N -0.516 119.473 119.800 0.315 0.000 2.046 380 Q HA -0.091 4.217 4.340 -0.054 0.000 0.200 380 Q C 2.120 178.271 176.000 0.252 0.000 0.975 380 Q CA 1.441 57.405 55.803 0.269 0.000 0.836 380 Q CB -0.336 28.507 28.738 0.176 0.000 0.896 380 Q HN 0.608 nan 8.270 nan 0.000 0.428 381 Y N 0.840 121.188 120.300 0.079 0.000 2.165 381 Y HA -0.297 4.243 4.550 -0.018 0.000 0.286 381 Y C 2.160 178.037 175.900 -0.038 0.000 1.155 381 Y CA 1.818 59.843 58.100 -0.126 0.000 1.164 381 Y CB -0.080 38.124 38.460 -0.428 0.000 0.978 381 Y HN 0.220 nan 8.280 nan 0.000 0.513 382 H N -1.577 117.734 119.070 0.403 0.000 2.470 382 H HA -0.124 4.396 4.556 -0.060 0.000 0.289 382 H C 2.092 177.459 175.328 0.065 0.000 1.033 382 H CA 1.420 57.710 56.048 0.403 0.000 1.331 382 H CB -0.620 29.529 29.762 0.646 0.000 1.414 382 H HN 0.492 nan 8.280 nan 0.000 0.545 383 F N 1.243 121.167 119.950 -0.044 0.000 2.113 383 F HA -0.169 4.323 4.527 -0.058 0.000 0.297 383 F C 2.209 177.739 175.800 -0.449 0.000 1.103 383 F CA 0.893 58.653 58.000 -0.401 0.000 1.248 383 F CB -0.175 38.702 39.000 -0.206 0.000 0.999 383 F HN -0.036 nan 8.300 nan 0.000 0.475 384 L N -0.762 120.252 121.223 -0.348 0.000 2.109 384 L HA -0.188 4.120 4.340 -0.054 0.000 0.207 384 L C 2.493 179.090 176.870 -0.455 0.000 1.086 384 L CA 1.092 55.579 54.840 -0.589 0.000 0.760 384 L CB -0.818 40.753 42.059 -0.813 0.000 0.910 384 L HN 0.064 nan 8.230 nan 0.000 0.437 385 S N 0.045 115.587 115.700 -0.262 0.000 2.353 385 S HA -0.116 4.322 4.470 -0.054 0.000 0.222 385 S C 1.442 176.003 174.600 -0.066 0.000 1.035 385 S CA 1.129 59.319 58.200 -0.016 0.000 1.025 385 S CB -0.682 62.617 63.200 0.166 0.000 0.902 385 S HN 0.627 nan 8.310 nan 0.000 0.440 386 G N 1.591 110.092 108.800 -0.497 0.000 2.298 386 G HA2 -0.272 3.656 3.960 -0.054 0.000 0.287 386 G HA3 -0.272 3.656 3.960 -0.054 0.000 0.287 386 G C -0.191 174.528 174.900 -0.302 0.000 1.075 386 G CA 0.104 44.650 45.100 -0.924 0.000 0.960 386 G HN 0.451 nan 8.290 nan 0.000 0.502 387 F N 1.365 121.210 119.950 -0.176 0.000 2.427 387 F HA 0.716 5.215 4.527 -0.047 0.000 0.352 387 F C 0.477 176.304 175.800 0.045 0.000 1.100 387 F CA 0.460 58.294 58.000 -0.277 0.000 1.191 387 F CB 1.805 40.639 39.000 -0.277 0.000 1.128 387 F HN 0.187 nan 8.300 nan 0.000 0.533 388 T N 3.946 117.909 114.554 -0.983 0.000 2.841 388 T HA 0.837 5.155 4.350 -0.054 0.000 0.296 388 T C -1.600 172.411 174.700 -1.149 0.000 1.166 388 T CA -0.301 61.219 62.100 -0.967 0.000 1.007 388 T CB 1.272 69.993 68.868 -0.244 0.000 1.253 388 T HN 0.991 nan 8.240 nan 0.000 0.511 389 A N 0.716 123.212 122.820 -0.540 0.000 2.515 389 A HA 0.954 5.242 4.320 -0.054 0.000 0.296 389 A C -0.724 176.834 177.584 -0.042 0.000 1.094 389 A CA -0.507 51.428 52.037 -0.170 0.000 0.718 389 A CB 1.397 20.521 19.000 0.208 0.000 1.307 389 A HN 1.196 nan 8.150 nan 0.000 0.408 390 K N 0.790 121.131 120.400 -0.099 0.000 2.375 390 K HA 0.719 5.007 4.320 -0.054 0.000 0.249 390 K C -0.819 175.596 176.600 -0.308 0.000 0.942 390 K CA -0.648 55.544 56.287 -0.159 0.000 0.806 390 K CB 1.113 33.574 32.500 -0.064 0.000 1.227 390 K HN 0.799 nan 8.250 nan 0.000 0.430 391 L N 2.571 123.526 121.223 -0.447 0.000 2.448 391 L HA 0.277 4.585 4.340 -0.054 0.000 0.278 391 L C 1.688 178.436 176.870 -0.204 0.000 1.201 391 L CA -0.310 54.301 54.840 -0.381 0.000 1.036 391 L CB 0.323 42.103 42.059 -0.465 0.000 1.325 391 L HN 0.952 nan 8.230 nan 0.000 0.441 392 A N 2.411 125.136 122.820 -0.159 0.000 2.067 392 A HA 0.167 4.454 4.320 -0.054 0.000 0.217 392 A C 1.450 178.986 177.584 -0.080 0.000 1.156 392 A CA 0.727 52.707 52.037 -0.094 0.000 0.683 392 A CB -0.259 18.698 19.000 -0.071 0.000 0.808 392 A HN 0.649 nan 8.150 nan 0.000 0.455 401 P HA 0.224 nan 4.420 nan 0.000 0.261 401 P C -0.220 176.853 177.300 -0.380 0.000 1.203 401 P CA 0.512 63.251 63.100 -0.602 0.000 0.767 401 P CB 0.750 31.724 31.700 -1.210 0.000 0.785 402 T N 6.690 121.139 114.554 -0.176 0.000 2.772 402 T HA 0.387 4.705 4.350 -0.054 0.000 0.288 402 T C -2.255 172.522 174.700 0.128 0.000 0.994 402 T CA -1.606 60.504 62.100 0.017 0.000 0.951 402 T CB 1.078 69.936 68.868 -0.017 0.000 0.933 402 T HN 0.330 nan 8.240 nan 0.000 0.447 403 P HA 0.329 nan 4.420 nan 0.000 0.275 403 P C -0.784 176.507 177.300 -0.014 0.000 1.228 403 P CA -0.368 62.851 63.100 0.199 0.000 0.786 403 P CB 0.742 32.648 31.700 0.343 0.000 0.927 404 T N 2.902 117.303 114.554 -0.256 0.000 2.841 404 T HA 0.480 4.798 4.350 -0.054 0.000 0.285 404 T C -0.758 173.696 174.700 -0.411 0.000 0.991 404 T CA -0.053 61.928 62.100 -0.199 0.000 0.966 404 T CB 0.165 68.940 68.868 -0.155 0.000 0.962 404 T HN 0.102 nan 8.240 nan 0.000 0.438 405 F N 2.198 122.136 119.950 -0.020 0.000 2.361 405 F HA 0.530 5.023 4.527 -0.056 0.000 0.364 405 F C 0.782 176.543 175.800 -0.066 0.000 1.117 405 F CA -0.656 57.314 58.000 -0.051 0.000 1.071 405 F CB 1.614 40.579 39.000 -0.059 0.000 1.188 405 F HN 0.401 nan 8.300 nan 0.000 0.464 406 S N 3.358 119.060 115.700 0.004 0.000 2.667 406 S HA 0.713 5.151 4.470 -0.054 0.000 0.304 406 S C -0.166 174.350 174.600 -0.140 0.000 1.135 406 S CA -0.678 57.504 58.200 -0.030 0.000 1.125 406 S CB 0.265 63.449 63.200 -0.028 0.000 0.996 406 S HN 0.777 nan 8.310 nan 0.000 0.474 407 A N 2.808 125.569 122.820 -0.098 0.000 2.587 407 A HA 0.271 4.559 4.320 -0.054 0.000 0.235 407 A C 1.390 178.688 177.584 -0.477 0.000 1.044 407 A CA 0.591 52.470 52.037 -0.263 0.000 0.754 407 A CB -1.223 17.713 19.000 -0.107 0.000 0.968 407 A HN 1.872 nan 8.150 nan 0.000 0.509 408 C N 0.300 119.043 119.300 -0.927 0.000 4.358 408 C HA -0.213 4.215 4.460 -0.054 0.000 0.287 408 C C 0.676 175.406 174.990 -0.434 0.000 1.414 408 C CA 0.485 58.721 59.018 -1.303 0.000 1.949 408 C CB -3.330 23.904 27.740 -0.843 0.000 1.274 408 C HN 1.652 nan 8.230 nan 0.000 0.793 409 F N -1.804 117.983 119.950 -0.273 0.000 3.100 409 F HA -0.082 4.411 4.527 -0.057 0.000 0.283 409 F C 1.065 177.053 175.800 0.314 0.000 0.900 409 F CA 1.875 59.907 58.000 0.053 0.000 1.010 409 F CB -1.546 37.539 39.000 0.143 0.000 1.029 409 F HN 1.034 nan 8.300 nan 0.000 0.637 410 G N -1.584 107.368 108.800 0.254 0.000 4.193 410 G HA2 0.528 4.456 3.960 -0.054 0.000 0.238 410 G HA3 0.528 4.456 3.960 -0.054 0.000 0.238 410 G C 0.404 175.263 174.900 -0.068 0.000 3.770 410 G CA -0.053 45.202 45.100 0.259 0.000 0.587 410 G HN 0.629 nan 8.290 nan 0.000 0.219 411 A N 0.553 123.300 122.820 -0.122 0.000 1.969 411 A HA 0.353 4.641 4.320 -0.054 0.000 0.218 411 A C 2.716 180.180 177.584 -0.200 0.000 1.169 411 A CA 2.314 54.315 52.037 -0.060 0.000 0.635 411 A CB -0.280 18.770 19.000 0.083 0.000 0.810 411 A HN 1.599 nan 8.150 nan 0.000 0.445 412 A N -1.148 121.371 122.820 -0.501 0.000 2.084 412 A HA -0.028 4.260 4.320 -0.054 0.000 0.221 412 A C 1.345 178.522 177.584 -0.678 0.000 1.161 412 A CA 1.567 53.183 52.037 -0.703 0.000 0.653 412 A CB -0.665 17.744 19.000 -0.985 0.000 0.802 412 A HN 0.561 nan 8.150 nan 0.000 0.457 413 F N -1.896 118.013 119.950 -0.069 0.000 2.688 413 F HA 0.407 4.901 4.527 -0.054 0.000 0.310 413 F C -0.074 175.560 175.800 -0.277 0.000 1.098 413 F CA -1.330 56.565 58.000 -0.174 0.000 1.228 413 F CB -0.045 38.825 39.000 -0.216 0.000 1.042 413 F HN -0.099 nan 8.300 nan 0.000 0.557 414 L N 0.213 121.382 121.223 -0.091 0.000 2.290 414 L HA 0.321 4.629 4.340 -0.054 0.000 0.284 414 L C 1.230 178.133 176.870 0.055 0.000 1.078 414 L CA 0.398 55.186 54.840 -0.088 0.000 0.815 414 L CB 1.317 43.357 42.059 -0.032 0.000 1.162 414 L HN -0.037 nan 8.230 nan 0.000 0.435 415 S N 2.964 118.666 115.700 0.003 0.000 2.502 415 S HA 0.370 4.808 4.470 -0.054 0.000 0.215 415 S C 0.480 174.835 174.600 -0.408 0.000 1.009 415 S CA -0.058 57.884 58.200 -0.431 0.000 0.908 415 S CB 0.233 63.110 63.200 -0.539 0.000 0.801 415 S HN 0.354 nan 8.310 nan 0.000 0.505 416 L N 0.683 121.937 121.223 0.052 0.000 2.271 416 L HA 0.533 4.841 4.340 -0.054 0.000 0.265 416 L C -0.436 176.422 176.870 -0.019 0.000 1.013 416 L CA -1.256 53.578 54.840 -0.009 0.000 0.820 416 L CB 0.569 42.489 42.059 -0.233 0.000 1.352 416 L HN 0.089 nan 8.230 nan 0.000 0.443 417 H N 0.550 119.444 119.070 -0.294 0.000 2.897 417 H HA 0.016 4.539 4.556 -0.054 0.000 0.347 417 H C -1.733 173.306 175.328 -0.483 0.000 1.068 417 H CA -0.949 54.670 56.048 -0.716 0.000 1.426 417 H CB 0.133 29.620 29.762 -0.458 0.000 1.410 417 H HN 0.270 nan 8.280 nan 0.000 0.597 418 P HA -0.244 nan 4.420 nan 0.000 0.216 418 P C 1.450 178.723 177.300 -0.046 0.000 1.154 418 P CA 2.543 65.491 63.100 -0.253 0.000 0.865 418 P CB 0.040 31.528 31.700 -0.353 0.000 0.789 419 T N -3.324 111.181 114.554 -0.082 0.000 2.881 419 T HA -0.217 4.101 4.350 -0.054 0.000 0.270 419 T C 1.815 176.492 174.700 -0.037 0.000 1.068 419 T CA 1.144 63.218 62.100 -0.044 0.000 1.131 419 T CB -1.003 67.833 68.868 -0.053 0.000 0.871 419 T HN 0.242 nan 8.240 nan 0.000 0.479 420 Q N -0.145 119.596 119.800 -0.098 0.000 2.167 420 Q HA -0.052 4.256 4.340 -0.054 0.000 0.202 420 Q C 1.942 177.804 176.000 -0.229 0.000 0.970 420 Q CA 1.479 57.158 55.803 -0.207 0.000 0.855 420 Q CB -0.334 28.210 28.738 -0.323 0.000 0.911 420 Q HN 0.713 nan 8.270 nan 0.000 0.438 421 Y N -0.118 120.199 120.300 0.029 0.000 2.243 421 Y HA -0.098 4.419 4.550 -0.055 0.000 0.293 421 Y C 2.421 178.467 175.900 0.242 0.000 1.124 421 Y CA 0.780 58.976 58.100 0.161 0.000 1.159 421 Y CB -0.445 38.143 38.460 0.213 0.000 1.008 421 Y HN 0.106 nan 8.280 nan 0.000 0.527 422 A N 0.400 123.463 122.820 0.404 0.000 1.883 422 A HA -0.258 4.030 4.320 -0.054 0.000 0.217 422 A C 2.024 179.651 177.584 0.071 0.000 1.186 422 A CA 2.075 54.286 52.037 0.289 0.000 0.624 422 A CB -0.777 18.368 19.000 0.242 0.000 0.822 422 A HN 0.490 nan 8.150 nan 0.000 0.444 423 E N -0.946 119.272 120.200 0.029 0.000 2.058 423 E HA -0.157 4.161 4.350 -0.054 0.000 0.194 423 E C 1.979 178.547 176.600 -0.054 0.000 0.997 423 E CA 1.417 57.801 56.400 -0.027 0.000 0.801 423 E CB -0.282 29.389 29.700 -0.047 0.000 0.746 423 E HN 0.361 nan 8.360 nan 0.000 0.450 424 V N 0.899 120.787 119.914 -0.043 0.000 2.379 424 V HA -0.180 3.907 4.120 -0.054 0.000 0.245 424 V C 2.057 178.092 176.094 -0.098 0.000 1.044 424 V CA 1.231 63.495 62.300 -0.060 0.000 1.036 424 V CB -0.188 31.617 31.823 -0.031 0.000 0.664 424 V HN 0.345 nan 8.190 nan 0.000 0.453 425 L N -0.336 120.855 121.223 -0.054 0.000 2.012 425 L HA -0.167 4.141 4.340 -0.054 0.000 0.210 425 L C 2.479 179.218 176.870 -0.219 0.000 1.073 425 L CA 2.352 57.117 54.840 -0.125 0.000 0.748 425 L CB -0.325 41.592 42.059 -0.237 0.000 0.891 425 L HN 0.284 nan 8.230 nan 0.000 0.431 426 V N 0.022 119.836 119.914 -0.166 0.000 2.343 426 V HA -0.323 3.765 4.120 -0.054 0.000 0.247 426 V C 2.539 178.529 176.094 -0.173 0.000 1.051 426 V CA 2.063 64.278 62.300 -0.142 0.000 1.036 426 V CB -0.629 31.144 31.823 -0.083 0.000 0.654 426 V HN 0.478 nan 8.190 nan 0.000 0.451 427 K N -0.011 120.280 120.400 -0.181 0.000 1.987 427 K HA -0.244 4.044 4.320 -0.054 0.000 0.216 427 K C 2.506 178.911 176.600 -0.325 0.000 1.051 427 K CA 1.646 57.812 56.287 -0.201 0.000 0.942 427 K CB -0.164 32.237 32.500 -0.165 0.000 0.722 427 K HN 0.196 nan 8.250 nan 0.000 0.444 428 R N 0.502 120.709 120.500 -0.489 0.000 2.094 428 R HA -0.156 4.152 4.340 -0.054 0.000 0.239 428 R C 2.355 178.190 176.300 -0.775 0.000 1.137 428 R CA 1.978 57.532 56.100 -0.911 0.000 0.943 428 R CB -0.929 28.265 30.300 -1.843 0.000 0.850 428 R HN 0.452 nan 8.270 nan 0.000 0.433 429 M N 0.379 119.647 119.600 -0.554 0.000 2.080 429 M HA -0.228 4.220 4.480 -0.054 0.000 0.260 429 M C 2.412 178.653 176.300 -0.100 0.000 1.068 429 M CA 1.769 56.969 55.300 -0.167 0.000 1.109 429 M CB -0.370 32.195 32.600 -0.060 0.000 1.342 429 M HN 0.095 nan 8.290 nan 0.000 0.405 430 Q N 0.081 119.800 119.800 -0.134 0.000 2.061 430 Q HA -0.135 4.173 4.340 -0.054 0.000 0.204 430 Q C 2.075 178.017 176.000 -0.097 0.000 0.984 430 Q CA 2.316 58.060 55.803 -0.097 0.000 0.846 430 Q CB -0.222 28.456 28.738 -0.099 0.000 0.902 430 Q HN 0.560 nan 8.270 nan 0.000 0.421 431 A N -0.239 122.495 122.820 -0.143 0.000 1.969 431 A HA 0.008 4.296 4.320 -0.054 0.000 0.218 431 A C 2.030 179.537 177.584 -0.128 0.000 1.169 431 A CA 1.466 53.416 52.037 -0.145 0.000 0.635 431 A CB -0.584 18.297 19.000 -0.197 0.000 0.810 431 A HN 0.423 nan 8.150 nan 0.000 0.445 432 A N -1.657 121.111 122.820 -0.086 0.000 2.251 432 A HA 0.424 4.712 4.320 -0.054 0.000 0.209 432 A C 1.696 179.305 177.584 0.042 0.000 1.187 432 A CA 1.073 53.121 52.037 0.019 0.000 0.823 432 A CB -0.903 18.233 19.000 0.227 0.000 0.846 432 A HN 1.833 nan 8.150 nan 0.000 0.486 433 G N -1.101 107.704 108.800 0.008 0.000 2.221 433 G HA2 0.062 3.990 3.960 -0.054 0.000 0.265 433 G HA3 0.062 3.990 3.960 -0.054 0.000 0.265 433 G C 0.401 175.317 174.900 0.026 0.000 1.041 433 G CA 0.498 45.603 45.100 0.008 0.000 0.807 433 G HN 1.522 nan 8.290 nan 0.000 0.502 434 A N -0.826 122.026 122.820 0.053 0.000 2.351 434 A HA 0.715 5.003 4.320 -0.054 0.000 0.257 434 A C 0.470 178.049 177.584 -0.007 0.000 1.087 434 A CA 0.216 52.299 52.037 0.076 0.000 0.798 434 A CB 0.527 19.648 19.000 0.201 0.000 1.033 434 A HN 0.575 nan 8.150 nan 0.000 0.488 435 Q N -0.379 119.398 119.800 -0.039 0.000 2.345 435 Q HA 0.623 4.931 4.340 -0.054 0.000 0.268 435 Q C -0.471 175.322 176.000 -0.345 0.000 1.054 435 Q CA -0.672 55.003 55.803 -0.213 0.000 0.835 435 Q CB 2.294 30.898 28.738 -0.223 0.000 1.339 435 Q HN 0.922 nan 8.270 nan 0.000 0.447 436 A N 1.805 124.288 122.820 -0.561 0.000 2.330 436 A HA 0.811 5.099 4.320 -0.054 0.000 0.329 436 A C -1.680 175.415 177.584 -0.814 0.000 1.135 436 A CA -0.366 51.313 52.037 -0.597 0.000 0.817 436 A CB 0.864 19.542 19.000 -0.536 0.000 1.269 436 A HN 0.662 nan 8.150 nan 0.000 0.469 437 Y N 0.039 120.127 120.300 -0.353 0.000 2.401 437 Y HA 0.408 4.929 4.550 -0.049 0.000 0.330 437 Y C -0.506 175.296 175.900 -0.164 0.000 1.071 437 Y CA -0.509 57.465 58.100 -0.209 0.000 1.049 437 Y CB 1.977 40.334 38.460 -0.172 0.000 1.239 437 Y HN 0.630 nan 8.280 nan 0.000 0.437 438 L N 4.912 126.167 121.223 0.053 0.000 2.272 438 L HA 0.709 5.017 4.340 -0.054 0.000 0.289 438 L C -1.324 175.600 176.870 0.091 0.000 1.032 438 L CA -0.840 54.059 54.840 0.099 0.000 0.810 438 L CB 1.000 43.087 42.059 0.046 0.000 1.205 438 L HN 0.495 nan 8.230 nan 0.000 0.422 439 V N 4.483 124.462 119.914 0.109 0.000 2.407 439 V HA 0.237 4.325 4.120 -0.054 0.000 0.291 439 V C 0.006 176.156 176.094 0.094 0.000 1.018 439 V CA -0.865 61.482 62.300 0.078 0.000 0.842 439 V CB 1.718 33.577 31.823 0.061 0.000 0.996 439 V HN 0.713 nan 8.190 nan 0.000 0.426 440 N N 3.278 122.030 118.700 0.086 0.000 2.415 440 N HA 0.078 4.786 4.740 -0.054 0.000 0.250 440 N C 1.140 176.671 175.510 0.036 0.000 1.127 440 N CA 0.278 53.391 53.050 0.105 0.000 0.945 440 N CB 1.288 39.861 38.487 0.143 0.000 1.196 440 N HN 0.784 nan 8.380 nan 0.000 0.499 441 T N -0.197 114.359 114.554 0.003 0.000 3.169 441 T HA 0.249 4.566 4.350 -0.054 0.000 0.250 441 T C 1.056 175.631 174.700 -0.210 0.000 1.111 441 T CA 0.123 62.173 62.100 -0.084 0.000 1.010 441 T CB 0.013 68.833 68.868 -0.079 0.000 0.984 441 T HN 0.317 nan 8.240 nan 0.000 0.537 442 G N 0.114 108.817 108.800 -0.161 0.000 3.329 442 G HA2 0.475 4.403 3.960 -0.054 0.000 0.180 442 G HA3 0.475 4.403 3.960 -0.054 0.000 0.180 442 G C -0.523 174.146 174.900 -0.384 0.000 1.640 442 G CA -0.883 43.968 45.100 -0.415 0.000 1.018 442 G HN 0.426 nan 8.290 nan 0.000 0.581 443 W N 0.212 121.570 121.300 0.097 0.000 2.509 443 W HA 0.492 5.118 4.660 -0.056 0.000 0.351 443 W C -0.141 176.445 176.519 0.110 0.000 1.107 443 W CA -0.472 56.924 57.345 0.085 0.000 1.264 443 W CB 1.038 30.545 29.460 0.079 0.000 1.312 443 W HN 0.373 nan 8.180 nan 0.000 0.608 444 N N -0.936 117.932 118.700 0.279 0.000 2.619 444 N HA 0.338 5.045 4.740 -0.054 0.000 0.294 444 N C 1.042 176.573 175.510 0.034 0.000 1.279 444 N CA -0.444 52.697 53.050 0.151 0.000 0.867 444 N CB 1.566 40.081 38.487 0.046 0.000 1.329 444 N HN 0.547 nan 8.380 nan 0.000 0.557 445 G N -1.032 107.567 108.800 -0.334 0.000 2.708 445 G HA2 -0.187 3.741 3.960 -0.054 0.000 0.210 445 G HA3 -0.187 3.741 3.960 -0.054 0.000 0.210 445 G C 1.195 175.856 174.900 -0.399 0.000 1.141 445 G CA 1.052 45.572 45.100 -0.967 0.000 0.788 445 G HN 0.677 nan 8.290 nan 0.000 0.531 446 T N -2.678 111.778 114.554 -0.163 0.000 3.072 446 T HA 0.266 4.584 4.350 -0.054 0.000 0.266 446 T C 2.084 176.789 174.700 0.008 0.000 1.127 446 T CA 0.973 63.039 62.100 -0.057 0.000 1.107 446 T CB -0.195 68.664 68.868 -0.014 0.000 0.910 446 T HN 1.190 nan 8.240 nan 0.000 0.513 447 G N 1.259 110.088 108.800 0.049 0.000 2.166 447 G HA2 -0.265 3.663 3.960 -0.054 0.000 0.260 447 G HA3 -0.265 3.663 3.960 -0.054 0.000 0.260 447 G C -0.049 175.003 174.900 0.253 0.000 0.986 447 G CA 0.558 45.724 45.100 0.111 0.000 0.683 447 G HN 0.691 nan 8.290 nan 0.000 0.527 448 K N -0.728 119.830 120.400 0.265 0.000 2.340 448 K HA 0.568 4.856 4.320 -0.054 0.000 0.244 448 K C 0.212 176.872 176.600 0.099 0.000 0.973 448 K CA -1.103 55.324 56.287 0.234 0.000 0.828 448 K CB 1.923 34.473 32.500 0.083 0.000 1.226 448 K HN 0.149 nan 8.250 nan 0.000 0.437 449 R N 1.998 122.387 120.500 -0.185 0.000 2.438 449 R HA 0.162 4.470 4.340 -0.054 0.000 0.287 449 R C 0.322 176.460 176.300 -0.271 0.000 1.077 449 R CA -0.351 55.403 56.100 -0.577 0.000 1.034 449 R CB 0.287 30.149 30.300 -0.729 0.000 0.993 449 R HN 0.644 nan 8.270 nan 0.000 0.459 450 I N 1.613 122.043 120.570 -0.233 0.000 2.892 450 I HA 0.084 4.222 4.170 -0.054 0.000 0.287 450 I C 0.156 176.187 176.117 -0.142 0.000 1.205 450 I CA -0.131 61.088 61.300 -0.135 0.000 1.409 450 I CB 0.956 38.904 38.000 -0.087 0.000 1.367 450 I HN 0.665 nan 8.210 nan 0.000 0.597 451 S N 5.023 120.663 115.700 -0.099 0.000 2.580 451 S HA 0.307 4.745 4.470 -0.054 0.000 0.274 451 S C 1.057 175.599 174.600 -0.097 0.000 1.329 451 S CA -0.628 57.515 58.200 -0.094 0.000 1.036 451 S CB 1.109 64.266 63.200 -0.070 0.000 0.919 451 S HN 0.738 nan 8.310 nan 0.000 0.515 452 I N 1.998 122.508 120.570 -0.100 0.000 2.181 452 I HA -0.310 3.828 4.170 -0.054 0.000 0.247 452 I C 3.080 179.149 176.117 -0.081 0.000 1.081 452 I CA 2.379 63.621 61.300 -0.095 0.000 1.340 452 I CB -1.073 36.870 38.000 -0.095 0.000 1.036 452 I HN 0.932 nan 8.210 nan 0.000 0.417 453 K N 0.274 120.630 120.400 -0.072 0.000 2.026 453 K HA -0.244 4.043 4.320 -0.054 0.000 0.208 453 K C 1.669 178.236 176.600 -0.056 0.000 1.048 453 K CA 2.253 58.503 56.287 -0.062 0.000 0.929 453 K CB -1.211 31.255 32.500 -0.055 0.000 0.713 453 K HN 0.351 nan 8.250 nan 0.000 0.439 454 D N -0.185 120.182 120.400 -0.054 0.000 2.178 454 D HA -0.071 4.537 4.640 -0.054 0.000 0.201 454 D C 2.033 178.303 176.300 -0.049 0.000 0.980 454 D CA 1.748 55.720 54.000 -0.048 0.000 0.842 454 D CB -0.325 40.448 40.800 -0.045 0.000 0.948 454 D HN 0.507 nan 8.370 nan 0.000 0.472 455 T N 0.280 114.800 114.554 -0.058 0.000 2.812 455 T HA -0.046 4.271 4.350 -0.054 0.000 0.264 455 T C 1.908 176.578 174.700 -0.050 0.000 1.042 455 T CA 0.672 62.740 62.100 -0.055 0.000 1.140 455 T CB 0.016 68.843 68.868 -0.069 0.000 0.870 455 T HN 0.133 nan 8.240 nan 0.000 0.445 456 R N 1.099 121.564 120.500 -0.059 0.000 2.096 456 R HA 0.023 4.331 4.340 -0.054 0.000 0.235 456 R C 2.748 179.021 176.300 -0.046 0.000 1.127 456 R CA 1.327 57.393 56.100 -0.056 0.000 0.968 456 R CB -0.430 29.831 30.300 -0.065 0.000 0.861 456 R HN 0.360 nan 8.270 nan 0.000 0.440 457 A N 0.980 123.773 122.820 -0.046 0.000 1.968 457 A HA -0.072 4.216 4.320 -0.054 0.000 0.217 457 A C 2.110 179.666 177.584 -0.046 0.000 1.169 457 A CA 0.858 52.869 52.037 -0.043 0.000 0.638 457 A CB -0.292 18.684 19.000 -0.040 0.000 0.812 457 A HN 0.149 nan 8.150 nan 0.000 0.446 458 I N 0.030 120.573 120.570 -0.045 0.000 2.179 458 I HA -0.234 3.904 4.170 -0.054 0.000 0.242 458 I C 2.148 178.226 176.117 -0.065 0.000 1.088 458 I CA 0.880 62.148 61.300 -0.052 0.000 1.357 458 I CB -0.186 37.789 38.000 -0.042 0.000 1.051 458 I HN 0.231 nan 8.210 nan 0.000 0.409 459 I N 0.678 121.226 120.570 -0.037 0.000 2.151 459 I HA -0.329 3.809 4.170 -0.054 0.000 0.243 459 I C 2.200 178.289 176.117 -0.047 0.000 1.080 459 I CA 1.718 63.011 61.300 -0.013 0.000 1.339 459 I CB -1.442 36.604 38.000 0.078 0.000 1.039 459 I HN 0.301 nan 8.210 nan 0.000 0.409 460 D N 1.085 121.459 120.400 -0.044 0.000 2.116 460 D HA -0.172 4.436 4.640 -0.054 0.000 0.193 460 D C 2.235 178.489 176.300 -0.077 0.000 0.998 460 D CA 1.783 55.752 54.000 -0.052 0.000 0.836 460 D CB -0.149 40.625 40.800 -0.044 0.000 0.951 460 D HN 0.356 nan 8.370 nan 0.000 0.449 461 A N 0.605 123.374 122.820 -0.085 0.000 1.972 461 A HA -0.114 4.174 4.320 -0.054 0.000 0.219 461 A C 2.399 179.891 177.584 -0.153 0.000 1.169 461 A CA 0.750 52.731 52.037 -0.095 0.000 0.635 461 A CB -0.614 18.339 19.000 -0.078 0.000 0.810 461 A HN 0.201 nan 8.150 nan 0.000 0.446 462 I N -0.648 119.784 120.570 -0.229 0.000 2.252 462 I HA -0.229 3.909 4.170 -0.054 0.000 0.245 462 I C 2.260 178.167 176.117 -0.350 0.000 1.102 462 I CA 1.137 62.170 61.300 -0.444 0.000 1.385 462 I CB -0.230 37.422 38.000 -0.580 0.000 1.064 462 I HN 0.286 nan 8.210 nan 0.000 0.414 463 L N 0.756 121.851 121.223 -0.214 0.000 2.202 463 L HA -0.082 4.226 4.340 -0.054 0.000 0.205 463 L C 1.981 178.794 176.870 -0.095 0.000 1.083 463 L CA 0.797 55.548 54.840 -0.149 0.000 0.790 463 L CB -0.621 41.382 42.059 -0.094 0.000 0.942 463 L HN 0.392 nan 8.230 nan 0.000 0.452 464 N N 0.296 118.947 118.700 -0.081 0.000 2.461 464 N HA -0.008 4.700 4.740 -0.054 0.000 0.188 464 N C 1.258 176.741 175.510 -0.046 0.000 1.134 464 N CA 0.961 53.979 53.050 -0.053 0.000 0.878 464 N CB 0.321 38.782 38.487 -0.043 0.000 0.972 464 N HN 0.269 nan 8.380 nan 0.000 0.456 465 G N -1.189 107.575 108.800 -0.059 0.000 2.217 465 G HA2 -0.341 3.587 3.960 -0.054 0.000 0.246 465 G HA3 -0.341 3.587 3.960 -0.054 0.000 0.246 465 G C 1.190 176.073 174.900 -0.027 0.000 0.990 465 G CA 0.413 45.493 45.100 -0.033 0.000 0.627 465 G HN 0.341 nan 8.290 nan 0.000 0.522 466 S N -0.043 115.634 115.700 -0.039 0.000 2.365 466 S HA -0.162 4.276 4.470 -0.054 0.000 0.225 466 S C 2.253 176.838 174.600 -0.025 0.000 1.039 466 S CA 1.816 59.997 58.200 -0.031 0.000 1.033 466 S CB -0.238 62.939 63.200 -0.038 0.000 0.887 466 S HN 0.748 nan 8.310 nan 0.000 0.447 467 L N 2.100 123.298 121.223 -0.043 0.000 2.027 467 L HA -0.108 4.200 4.340 -0.054 0.000 0.206 467 L C 1.590 178.476 176.870 0.026 0.000 1.074 467 L CA 1.836 56.662 54.840 -0.023 0.000 0.745 467 L CB -0.650 41.371 42.059 -0.063 0.000 0.898 467 L HN 0.071 nan 8.230 nan 0.000 0.433 468 D N 0.091 120.520 120.400 0.047 0.000 2.182 468 D HA -0.163 4.445 4.640 -0.054 0.000 0.201 468 D C 1.813 178.132 176.300 0.032 0.000 0.986 468 D CA 1.455 55.496 54.000 0.067 0.000 0.847 468 D CB -0.406 40.440 40.800 0.075 0.000 0.942 468 D HN 0.668 nan 8.370 nan 0.000 0.467 469 N N -0.305 118.405 118.700 0.017 0.000 2.236 469 N HA 0.405 5.113 4.740 -0.054 0.000 0.196 469 N C 0.685 176.202 175.510 0.010 0.000 1.114 469 N CA 0.482 53.539 53.050 0.011 0.000 0.859 469 N CB 0.147 38.638 38.487 0.006 0.000 0.982 469 N HN 0.238 nan 8.380 nan 0.000 0.493 470 A N 0.103 122.930 122.820 0.011 0.000 2.351 470 A HA 0.591 4.879 4.320 -0.054 0.000 0.257 470 A C 0.686 178.282 177.584 0.020 0.000 1.087 470 A CA 0.382 52.426 52.037 0.012 0.000 0.798 470 A CB -0.398 18.605 19.000 0.006 0.000 1.033 470 A HN 0.794 nan 8.150 nan 0.000 0.488 471 E N 0.435 120.653 120.200 0.031 0.000 2.338 471 E HA 0.505 4.823 4.350 -0.054 0.000 0.272 471 E C 0.261 176.901 176.600 0.066 0.000 1.029 471 E CA 0.024 56.453 56.400 0.048 0.000 0.872 471 E CB 0.257 29.991 29.700 0.056 0.000 1.015 471 E HN 1.324 nan 8.360 nan 0.000 0.417 472 T N -1.264 113.330 114.554 0.066 0.000 2.906 472 T HA 0.815 5.133 4.350 -0.054 0.000 0.295 472 T C -0.316 174.461 174.700 0.129 0.000 1.075 472 T CA -0.554 61.560 62.100 0.022 0.000 1.005 472 T CB 0.833 69.668 68.868 -0.056 0.000 1.136 472 T HN 0.993 nan 8.240 nan 0.000 0.498 473 F N -1.491 118.452 119.950 -0.011 0.000 2.640 473 F HA 0.807 5.299 4.527 -0.058 0.000 0.324 473 F C -0.503 175.291 175.800 -0.011 0.000 1.077 473 F CA -1.289 56.703 58.000 -0.013 0.000 0.965 473 F CB 0.760 39.748 39.000 -0.020 0.000 1.351 473 F HN 0.520 nan 8.300 nan 0.000 0.487 474 T N 3.115 117.764 114.554 0.158 0.000 2.749 474 T HA 0.376 4.694 4.350 -0.054 0.000 0.295 474 T C -0.498 174.276 174.700 0.123 0.000 0.936 474 T CA -0.244 61.887 62.100 0.052 0.000 1.060 474 T CB 0.746 69.653 68.868 0.065 0.000 0.904 474 T HN 0.655 nan 8.240 nan 0.000 0.500 475 L N 8.097 129.315 121.223 -0.008 0.000 2.418 475 L HA 0.309 4.617 4.340 -0.054 0.000 0.274 475 L C -1.908 175.054 176.870 0.153 0.000 1.135 475 L CA -1.507 53.366 54.840 0.056 0.000 0.870 475 L CB 0.161 42.214 42.059 -0.009 0.000 1.154 475 L HN 0.359 nan 8.230 nan 0.000 0.462 476 P HA 0.033 nan 4.420 nan 0.000 0.271 476 P C 0.610 178.105 177.300 0.324 0.000 1.244 476 P CA -0.190 63.044 63.100 0.225 0.000 0.793 476 P CB 0.784 32.620 31.700 0.226 0.000 0.984 477 M N -0.714 118.989 119.600 0.171 0.000 2.832 477 M HA -0.331 4.117 4.480 -0.054 0.000 0.151 477 M C 0.940 177.181 176.300 -0.098 0.000 0.691 477 M CA 1.867 57.197 55.300 0.049 0.000 0.581 477 M CB -1.775 30.896 32.600 0.119 0.000 2.120 477 M HN 0.235 nan 8.290 nan 0.000 0.260 478 F N 1.111 121.060 119.950 -0.002 0.000 2.615 478 F HA 0.213 4.711 4.527 -0.049 0.000 0.297 478 F C 1.122 176.888 175.800 -0.056 0.000 1.124 478 F CA 0.895 58.852 58.000 -0.071 0.000 1.451 478 F CB 0.096 39.068 39.000 -0.047 0.000 1.103 478 F HN 0.390 nan 8.300 nan 0.000 0.569 479 N N 1.456 120.234 118.700 0.129 0.000 2.738 479 N HA -0.194 4.514 4.740 -0.054 0.000 0.249 479 N C -0.929 174.608 175.510 0.045 0.000 1.047 479 N CA 0.520 53.604 53.050 0.056 0.000 0.707 479 N CB -1.678 36.804 38.487 -0.009 0.000 0.937 479 N HN 0.262 nan 8.380 nan 0.000 0.545 480 L N 0.216 121.472 121.223 0.056 0.000 2.296 480 L HA 0.582 4.890 4.340 -0.054 0.000 0.286 480 L C 0.901 177.724 176.870 -0.078 0.000 1.023 480 L CA -0.797 54.047 54.840 0.006 0.000 0.812 480 L CB 1.559 43.628 42.059 0.017 0.000 1.223 480 L HN 0.197 nan 8.230 nan 0.000 0.421 481 A N 6.074 128.842 122.820 -0.086 0.000 2.484 481 A HA 0.455 4.743 4.320 -0.054 0.000 0.268 481 A C -0.179 177.289 177.584 -0.194 0.000 1.114 481 A CA -0.046 51.909 52.037 -0.138 0.000 0.780 481 A CB -0.444 18.507 19.000 -0.081 0.000 1.061 481 A HN 0.690 nan 8.150 nan 0.000 0.505 482 I N 0.892 121.237 120.570 -0.375 0.000 2.608 482 I HA 0.718 4.856 4.170 -0.054 0.000 0.295 482 I C -2.776 173.101 176.117 -0.400 0.000 1.049 482 I CA -2.973 58.097 61.300 -0.383 0.000 1.063 482 I CB 2.849 40.578 38.000 -0.452 0.000 1.248 482 I HN 0.319 nan 8.210 nan 0.000 0.424 483 P HA 0.138 nan 4.420 nan 0.000 0.277 483 P C 0.586 177.900 177.300 0.023 0.000 1.240 483 P CA -0.148 62.909 63.100 -0.072 0.000 0.798 483 P CB 1.251 32.933 31.700 -0.031 0.000 0.979 484 T N -1.767 112.870 114.554 0.138 0.000 3.023 484 T HA 0.009 4.326 4.350 -0.054 0.000 0.266 484 T C 0.485 175.244 174.700 0.098 0.000 1.093 484 T CA 0.499 62.724 62.100 0.209 0.000 1.129 484 T CB -0.287 68.691 68.868 0.183 0.000 0.899 484 T HN 0.696 nan 8.240 nan 0.000 0.491 485 E N -0.351 119.882 120.200 0.055 0.000 2.396 485 E HA 0.580 4.898 4.350 -0.054 0.000 0.280 485 E C -2.047 174.559 176.600 0.009 0.000 1.065 485 E CA -1.146 55.270 56.400 0.027 0.000 0.831 485 E CB 0.881 30.594 29.700 0.022 0.000 1.272 485 E HN 0.202 nan 8.360 nan 0.000 0.443 486 L N 1.060 122.281 121.223 -0.002 0.000 2.422 486 L HA 0.480 4.788 4.340 -0.054 0.000 0.264 486 L C -2.500 174.361 176.870 -0.016 0.000 0.984 486 L CA -2.379 52.453 54.840 -0.013 0.000 0.819 486 L CB 2.530 44.575 42.059 -0.023 0.000 1.330 486 L HN 0.484 nan 8.230 nan 0.000 0.410 487 P HA 0.016 nan 4.420 nan 0.000 0.255 487 P C 0.755 178.040 177.300 -0.024 0.000 1.161 487 P CA 1.151 64.239 63.100 -0.020 0.000 0.768 487 P CB 0.381 32.067 31.700 -0.023 0.000 0.746 488 G N 1.614 110.400 108.800 -0.022 0.000 2.179 488 G HA2 -0.218 3.710 3.960 -0.054 0.000 0.260 488 G HA3 -0.218 3.710 3.960 -0.054 0.000 0.260 488 G C 0.087 174.972 174.900 -0.025 0.000 0.977 488 G CA -0.024 45.061 45.100 -0.025 0.000 0.641 488 G HN 0.539 nan 8.290 nan 0.000 0.533 489 V N 1.098 120.999 119.914 -0.023 0.000 2.435 489 V HA 0.515 4.603 4.120 -0.054 0.000 0.290 489 V C 0.358 176.443 176.094 -0.016 0.000 1.030 489 V CA -0.511 61.776 62.300 -0.022 0.000 0.881 489 V CB 1.784 33.594 31.823 -0.023 0.000 0.983 489 V HN 0.389 nan 8.190 nan 0.000 0.445 490 D N 3.199 123.589 120.400 -0.016 0.000 2.487 490 D HA 0.001 4.609 4.640 -0.054 0.000 0.243 490 D C 1.231 177.528 176.300 -0.005 0.000 1.154 490 D CA 0.607 54.601 54.000 -0.011 0.000 0.876 490 D CB 1.381 42.173 40.800 -0.013 0.000 1.161 490 D HN 0.615 nan 8.370 nan 0.000 0.478 491 T N 3.638 118.192 114.554 0.000 0.000 2.904 491 T HA -0.134 4.184 4.350 -0.054 0.000 0.267 491 T C 1.695 176.404 174.700 0.015 0.000 1.059 491 T CA 0.752 62.857 62.100 0.009 0.000 1.137 491 T CB -0.105 68.770 68.868 0.011 0.000 0.879 491 T HN 0.465 nan 8.240 nan 0.000 0.467 492 K N 1.244 121.650 120.400 0.009 0.000 2.113 492 K HA -0.123 4.165 4.320 -0.054 0.000 0.208 492 K C 2.274 178.882 176.600 0.014 0.000 1.047 492 K CA 1.436 57.729 56.287 0.011 0.000 0.928 492 K CB -0.350 32.153 32.500 0.006 0.000 0.716 492 K HN 0.574 nan 8.250 nan 0.000 0.446 493 I N -1.691 118.884 120.570 0.009 0.000 2.676 493 I HA -0.147 3.990 4.170 -0.054 0.000 0.259 493 I C 1.700 177.824 176.117 0.012 0.000 1.194 493 I CA 0.771 62.077 61.300 0.010 0.000 1.473 493 I CB -0.157 37.843 38.000 0.001 0.000 1.096 493 I HN 0.022 nan 8.210 nan 0.000 0.443 494 L N 0.757 121.986 121.223 0.011 0.000 2.046 494 L HA -0.076 4.232 4.340 -0.054 0.000 0.208 494 L C 0.987 177.852 176.870 -0.007 0.000 1.077 494 L CA 1.072 55.913 54.840 0.002 0.000 0.747 494 L CB -0.596 41.469 42.059 0.009 0.000 0.896 494 L HN 0.354 nan 8.230 nan 0.000 0.432 495 D N 0.544 120.959 120.400 0.025 0.000 2.347 495 D HA 0.092 4.699 4.640 -0.054 0.000 0.235 495 D C -1.652 174.619 176.300 -0.048 0.000 1.149 495 D CA -2.182 51.821 54.000 0.004 0.000 0.850 495 D CB 1.633 42.494 40.800 0.101 0.000 1.061 495 D HN -0.027 nan 8.370 nan 0.000 0.487 496 P HA -0.062 nan 4.420 nan 0.000 0.230 496 P C 1.069 178.351 177.300 -0.029 0.000 1.158 496 P CA 0.413 63.508 63.100 -0.008 0.000 0.769 496 P CB 0.488 32.235 31.700 0.077 0.000 0.807 497 R N -0.151 120.149 120.500 -0.333 0.000 2.148 497 R HA -0.019 4.289 4.340 -0.054 0.000 0.227 497 R C 1.854 178.217 176.300 0.105 0.000 1.103 497 R CA 0.866 56.844 56.100 -0.204 0.000 0.983 497 R CB -0.474 29.600 30.300 -0.376 0.000 0.874 497 R HN 0.193 nan 8.270 nan 0.000 0.451 498 N N -0.194 118.540 118.700 0.056 0.000 2.459 498 N HA -0.102 4.606 4.740 -0.054 0.000 0.181 498 N C 1.518 177.076 175.510 0.080 0.000 1.046 498 N CA 1.571 54.659 53.050 0.063 0.000 0.904 498 N CB -0.078 38.426 38.487 0.029 0.000 0.964 498 N HN 0.327 nan 8.380 nan 0.000 0.444 499 T N -2.996 111.617 114.554 0.098 0.000 3.107 499 T HA 0.105 4.423 4.350 -0.054 0.000 0.249 499 T C 0.389 174.985 174.700 -0.173 0.000 1.096 499 T CA 0.021 62.104 62.100 -0.029 0.000 1.012 499 T CB -0.209 68.629 68.868 -0.050 0.000 0.977 499 T HN -0.011 nan 8.240 nan 0.000 0.527 500 Y N -0.422 119.942 120.300 0.106 0.000 2.602 500 Y HA 0.702 5.221 4.550 -0.052 0.000 0.330 500 Y C 1.796 177.749 175.900 0.088 0.000 1.114 500 Y CA -0.974 57.198 58.100 0.119 0.000 1.182 500 Y CB 1.113 39.681 38.460 0.179 0.000 1.305 500 Y HN -0.034 nan 8.280 nan 0.000 0.502 501 A N 0.680 123.653 122.820 0.255 0.000 1.940 501 A HA -0.007 4.281 4.320 -0.054 0.000 0.219 501 A C 0.588 178.258 177.584 0.143 0.000 1.176 501 A CA 1.840 53.970 52.037 0.155 0.000 0.631 501 A CB -0.654 18.424 19.000 0.131 0.000 0.814 501 A HN 0.625 nan 8.150 nan 0.000 0.446 502 S N -4.113 111.696 115.700 0.182 0.000 2.570 502 S HA 0.540 4.978 4.470 -0.054 0.000 0.270 502 S C -2.739 171.958 174.600 0.162 0.000 1.149 502 S CA -0.942 57.340 58.200 0.137 0.000 0.837 502 S CB 1.379 64.641 63.200 0.103 0.000 1.124 502 S HN -0.089 nan 8.310 nan 0.000 0.465 503 P HA -0.028 nan 4.420 nan 0.000 0.221 503 P C 0.735 178.157 177.300 0.204 0.000 1.145 503 P CA 1.139 64.326 63.100 0.146 0.000 0.795 503 P CB 0.023 31.770 31.700 0.079 0.000 0.775 504 E N -0.829 119.453 120.200 0.137 0.000 2.204 504 E HA -0.176 4.142 4.350 -0.054 0.000 0.194 504 E C 2.065 178.703 176.600 0.062 0.000 0.989 504 E CA 0.860 57.323 56.400 0.105 0.000 0.824 504 E CB -0.552 29.193 29.700 0.075 0.000 0.756 504 E HN 0.359 nan 8.360 nan 0.000 0.477 505 Q N -1.147 118.688 119.800 0.059 0.000 2.137 505 Q HA -0.126 4.182 4.340 -0.054 0.000 0.198 505 Q C 1.660 177.489 176.000 -0.285 0.000 0.960 505 Q CA 1.111 56.908 55.803 -0.010 0.000 0.847 505 Q CB -0.157 28.667 28.738 0.143 0.000 0.915 505 Q HN 0.481 nan 8.270 nan 0.000 0.448 506 W N 1.173 122.088 121.300 -0.643 0.000 2.358 506 W HA -0.239 4.381 4.660 -0.067 0.000 0.303 506 W C 2.149 178.494 176.519 -0.290 0.000 1.208 506 W CA 1.832 58.688 57.345 -0.814 0.000 1.274 506 W CB -0.124 29.000 29.460 -0.560 0.000 1.138 506 W HN 0.210 nan 8.180 nan 0.000 0.515 507 Q N 0.878 120.619 119.800 -0.097 0.000 2.124 507 Q HA -0.274 4.034 4.340 -0.054 0.000 0.202 507 Q C 2.188 178.015 176.000 -0.288 0.000 0.977 507 Q CA 2.438 58.094 55.803 -0.244 0.000 0.850 507 Q CB -0.595 28.184 28.738 0.068 0.000 0.901 507 Q HN 0.546 nan 8.270 nan 0.000 0.429 508 E N -0.631 119.463 120.200 -0.176 0.000 2.058 508 E HA -0.274 4.044 4.350 -0.054 0.000 0.194 508 E C 2.063 178.580 176.600 -0.138 0.000 0.997 508 E CA 2.066 58.399 56.400 -0.112 0.000 0.801 508 E CB -0.153 29.518 29.700 -0.049 0.000 0.746 508 E HN 0.412 nan 8.360 nan 0.000 0.450 509 K N 0.416 120.688 120.400 -0.213 0.000 2.062 509 K HA 0.077 4.365 4.320 -0.054 0.000 0.205 509 K C 2.138 178.611 176.600 -0.212 0.000 1.051 509 K CA 1.284 57.494 56.287 -0.128 0.000 0.941 509 K CB -1.125 31.335 32.500 -0.065 0.000 0.719 509 K HN 0.308 nan 8.250 nan 0.000 0.440 510 A N 1.519 124.002 122.820 -0.562 0.000 1.917 510 A HA -0.270 4.018 4.320 -0.054 0.000 0.219 510 A C 2.261 179.729 177.584 -0.193 0.000 1.182 510 A CA 2.081 53.810 52.037 -0.513 0.000 0.633 510 A CB -0.472 17.810 19.000 -1.197 0.000 0.819 510 A HN 0.728 nan 8.150 nan 0.000 0.448 511 E N -1.057 119.017 120.200 -0.210 0.000 2.051 511 E HA -0.135 4.183 4.350 -0.054 0.000 0.192 511 E C 2.165 178.727 176.600 -0.064 0.000 0.991 511 E CA 1.642 57.970 56.400 -0.120 0.000 0.799 511 E CB -0.344 29.297 29.700 -0.097 0.000 0.748 511 E HN 0.637 nan 8.360 nan 0.000 0.449 512 T N 1.748 116.284 114.554 -0.030 0.000 2.720 512 T HA -0.176 4.142 4.350 -0.054 0.000 0.268 512 T C 1.798 176.487 174.700 -0.018 0.000 1.037 512 T CA 0.972 63.087 62.100 0.026 0.000 1.144 512 T CB -0.243 68.699 68.868 0.123 0.000 0.864 512 T HN 0.024 nan 8.240 nan 0.000 0.444 513 L N 1.411 122.586 121.223 -0.080 0.000 2.056 513 L HA 0.179 4.487 4.340 -0.054 0.000 0.207 513 L C 2.605 179.552 176.870 0.128 0.000 1.078 513 L CA 1.736 56.486 54.840 -0.151 0.000 0.749 513 L CB -1.277 40.683 42.059 -0.164 0.000 0.901 513 L HN 0.226 nan 8.230 nan 0.000 0.433 514 A N -0.213 122.622 122.820 0.026 0.000 1.902 514 A HA -0.197 4.091 4.320 -0.054 0.000 0.217 514 A C 2.574 180.138 177.584 -0.033 0.000 1.181 514 A CA 2.649 54.584 52.037 -0.169 0.000 0.623 514 A CB -0.997 17.769 19.000 -0.389 0.000 0.818 514 A HN 0.442 nan 8.150 nan 0.000 0.443 515 K N -0.674 119.714 120.400 -0.021 0.000 2.063 515 K HA -0.028 4.260 4.320 -0.054 0.000 0.208 515 K C 1.855 178.469 176.600 0.024 0.000 1.048 515 K CA 1.709 57.995 56.287 -0.003 0.000 0.928 515 K CB -1.140 31.359 32.500 -0.002 0.000 0.713 515 K HN 0.283 nan 8.250 nan 0.000 0.442 516 L N -0.217 121.042 121.223 0.060 0.000 1.990 516 L HA -0.038 4.269 4.340 -0.054 0.000 0.213 516 L C 2.502 179.302 176.870 -0.117 0.000 1.072 516 L CA 1.730 56.610 54.840 0.066 0.000 0.755 516 L CB -1.215 40.971 42.059 0.211 0.000 0.889 516 L HN 0.457 nan 8.230 nan 0.000 0.432 517 F N -0.727 119.193 119.950 -0.049 0.000 2.095 517 F HA -0.282 4.221 4.527 -0.039 0.000 0.298 517 F C 2.405 178.146 175.800 -0.098 0.000 1.104 517 F CA 1.086 59.020 58.000 -0.111 0.000 1.232 517 F CB -0.418 38.649 39.000 0.112 0.000 0.987 517 F HN 0.019 nan 8.300 nan 0.000 0.475 518 I N 0.234 120.890 120.570 0.144 0.000 2.118 518 I HA -0.332 3.806 4.170 -0.054 0.000 0.241 518 I C 2.120 178.267 176.117 0.051 0.000 1.070 518 I CA 1.684 63.039 61.300 0.091 0.000 1.327 518 I CB -1.466 36.543 38.000 0.016 0.000 1.034 518 I HN 0.148 nan 8.210 nan 0.000 0.405 519 D N 0.247 120.629 120.400 -0.031 0.000 2.117 519 D HA -0.173 4.435 4.640 -0.054 0.000 0.198 519 D C 2.033 178.250 176.300 -0.139 0.000 0.982 519 D CA 0.925 54.885 54.000 -0.066 0.000 0.828 519 D CB -0.484 40.277 40.800 -0.064 0.000 0.967 519 D HN 0.418 nan 8.370 nan 0.000 0.464 520 N N -0.094 118.426 118.700 -0.300 0.000 2.166 520 N HA -0.176 4.532 4.740 -0.054 0.000 0.186 520 N C 1.691 177.090 175.510 -0.186 0.000 1.019 520 N CA 0.579 53.379 53.050 -0.417 0.000 0.856 520 N CB -0.216 37.610 38.487 -1.101 0.000 0.993 520 N HN 0.110 nan 8.380 nan 0.000 0.426 521 F N 1.480 121.327 119.950 -0.172 0.000 2.558 521 F HA -0.049 4.458 4.527 -0.033 0.000 0.298 521 F C 1.917 177.722 175.800 0.009 0.000 1.119 521 F CA 0.580 58.582 58.000 0.004 0.000 1.451 521 F CB -0.140 38.886 39.000 0.043 0.000 1.091 521 F HN 0.053 nan 8.300 nan 0.000 0.563 522 D N 0.859 121.259 120.400 -0.001 0.000 2.158 522 D HA -0.284 4.324 4.640 -0.054 0.000 0.197 522 D C 2.118 178.310 176.300 -0.180 0.000 0.995 522 D CA 1.826 55.800 54.000 -0.042 0.000 0.846 522 D CB -0.130 40.648 40.800 -0.036 0.000 0.941 522 D HN 0.481 nan 8.370 nan 0.000 0.456 523 K N -0.993 119.201 120.400 -0.343 0.000 2.280 523 K HA -0.179 4.109 4.320 -0.054 0.000 0.202 523 K C 1.175 177.454 176.600 -0.535 0.000 1.047 523 K CA 1.077 57.103 56.287 -0.435 0.000 0.942 523 K CB -0.422 31.757 32.500 -0.535 0.000 0.739 523 K HN 0.293 nan 8.250 nan 0.000 0.457 524 Y N 2.081 122.108 120.300 -0.456 0.000 2.511 524 Y HA 0.013 4.531 4.550 -0.054 0.000 0.279 524 Y C 2.071 177.781 175.900 -0.317 0.000 1.157 524 Y CA 0.856 58.640 58.100 -0.527 0.000 1.300 524 Y CB -0.006 37.834 38.460 -1.033 0.000 1.052 524 Y HN 0.252 nan 8.280 nan 0.000 0.529 525 T N -4.170 110.323 114.554 -0.102 0.000 3.252 525 T HA 0.043 4.360 4.350 -0.054 0.000 0.250 525 T C 1.151 175.857 174.700 0.009 0.000 1.123 525 T CA 0.806 62.919 62.100 0.022 0.000 1.006 525 T CB -0.841 68.074 68.868 0.079 0.000 0.992 525 T HN 0.453 nan 8.240 nan 0.000 0.547 526 D N 1.004 121.392 120.400 -0.021 0.000 2.340 526 D HA 0.198 4.805 4.640 -0.054 0.000 0.220 526 D C 1.156 177.454 176.300 -0.003 0.000 1.039 526 D CA 0.658 54.650 54.000 -0.014 0.000 0.866 526 D CB -0.296 40.486 40.800 -0.029 0.000 0.913 526 D HN 0.708 nan 8.370 nan 0.000 0.523 527 T N -2.775 111.784 114.554 0.008 0.000 2.908 527 T HA 0.613 4.931 4.350 -0.054 0.000 0.290 527 T C -2.979 171.738 174.700 0.029 0.000 1.034 527 T CA -1.795 60.313 62.100 0.013 0.000 1.010 527 T CB 2.505 71.378 68.868 0.007 0.000 1.068 527 T HN -0.040 nan 8.240 nan 0.000 0.481 528 P HA 0.286 nan 4.420 nan 0.000 0.271 528 P C 0.975 178.300 177.300 0.042 0.000 1.233 528 P CA 1.074 64.192 63.100 0.031 0.000 0.795 528 P CB 0.048 31.759 31.700 0.018 0.000 0.936 529 A N 0.068 122.919 122.820 0.050 0.000 1.282 529 A HA -0.236 4.052 4.320 -0.054 0.000 0.220 529 A C 2.017 179.668 177.584 0.112 0.000 0.471 529 A CA 2.024 54.099 52.037 0.063 0.000 1.097 529 A CB -2.825 16.200 19.000 0.043 0.000 1.470 529 A HN 0.688 nan 8.150 nan 0.000 0.723 530 G N -1.246 107.624 108.800 0.117 0.000 2.418 530 G HA2 0.183 4.111 3.960 -0.054 0.000 0.217 530 G HA3 0.183 4.111 3.960 -0.054 0.000 0.217 530 G C 1.889 176.948 174.900 0.264 0.000 1.158 530 G CA 2.869 48.082 45.100 0.188 0.000 0.771 530 G HN 1.964 nan 8.290 nan 0.000 0.545 531 A N 1.193 124.108 122.820 0.159 0.000 1.902 531 A HA 0.241 4.528 4.320 -0.054 0.000 0.217 531 A C 2.789 180.453 177.584 0.134 0.000 1.181 531 A CA 2.271 54.393 52.037 0.143 0.000 0.623 531 A CB -0.748 18.300 19.000 0.081 0.000 0.818 531 A HN 0.815 nan 8.150 nan 0.000 0.443 532 A N -0.483 122.402 122.820 0.109 0.000 2.015 532 A HA 0.039 4.327 4.320 -0.054 0.000 0.219 532 A C 2.054 179.687 177.584 0.081 0.000 1.163 532 A CA 1.290 53.372 52.037 0.076 0.000 0.646 532 A CB -0.504 18.530 19.000 0.055 0.000 0.806 532 A HN 0.479 nan 8.150 nan 0.000 0.448 533 L N -0.429 120.889 121.223 0.159 0.000 2.291 533 L HA -0.106 4.202 4.340 -0.054 0.000 0.214 533 L C 2.295 179.166 176.870 0.003 0.000 1.120 533 L CA 0.400 55.324 54.840 0.140 0.000 0.799 533 L CB -0.410 41.843 42.059 0.324 0.000 0.925 533 L HN 0.229 nan 8.230 nan 0.000 0.446 534 V N 0.436 120.402 119.914 0.087 0.000 2.380 534 V HA -0.342 3.746 4.120 -0.054 0.000 0.251 534 V C 2.749 178.718 176.094 -0.209 0.000 1.063 534 V CA 1.893 64.174 62.300 -0.032 0.000 1.055 534 V CB -0.963 30.925 31.823 0.108 0.000 0.657 534 V HN 0.531 nan 8.190 nan 0.000 0.455 535 A N -0.229 122.509 122.820 -0.138 0.000 2.067 535 A HA 0.031 4.318 4.320 -0.054 0.000 0.219 535 A C 2.307 179.755 177.584 -0.227 0.000 1.158 535 A CA 1.650 53.595 52.037 -0.153 0.000 0.661 535 A CB -0.488 18.464 19.000 -0.080 0.000 0.801 535 A HN 0.588 nan 8.150 nan 0.000 0.452 536 A N -0.299 122.350 122.820 -0.285 0.000 2.119 536 A HA 0.415 4.703 4.320 -0.054 0.000 0.216 536 A C 1.521 178.673 177.584 -0.720 0.000 1.152 536 A CA 0.847 52.677 52.037 -0.346 0.000 0.708 536 A CB -0.838 18.038 19.000 -0.207 0.000 0.805 536 A HN 0.660 nan 8.150 nan 0.000 0.460 537 G N 0.183 108.306 108.800 -1.128 0.000 2.616 537 G HA2 0.444 4.372 3.960 -0.054 0.000 0.268 537 G HA3 0.444 4.372 3.960 -0.054 0.000 0.268 537 G C -2.574 171.829 174.900 -0.828 0.000 1.213 537 G CA -1.199 42.937 45.100 -1.608 0.000 0.926 537 G HN 0.174 nan 8.290 nan 0.000 0.523 538 P HA 0.188 nan 4.420 nan 0.000 0.268 538 P C -0.871 176.123 177.300 -0.509 0.000 1.204 538 P CA 0.101 62.711 63.100 -0.816 0.000 0.768 538 P CB 0.862 31.677 31.700 -1.474 0.000 0.842 539 K N 3.269 123.448 120.400 -0.369 0.000 2.323 539 K HA 0.436 4.724 4.320 -0.054 0.000 0.259 539 K C 0.443 176.933 176.600 -0.183 0.000 0.947 539 K CA -0.862 55.285 56.287 -0.233 0.000 0.819 539 K CB 1.713 34.112 32.500 -0.169 0.000 1.109 539 K HN 0.436 nan 8.250 nan 0.000 0.429 540 L N 0.000 121.135 121.223 -0.146 0.000 2.949 540 L HA 0.000 4.308 4.340 -0.054 0.000 0.249 540 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 540 L CB 0.000 42.010 42.059 -0.081 0.000 0.961 540 L HN 0.000 nan 8.230 nan 0.000 0.502