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 1sjj_1_B DATA FIRST_RESID 26 DATA SEQUENCE LDPAWEKQQR KTFTAWCNSH LRKAGTQIEN IEEDFRDGLK LMLLLEVISG DATA SEQUENCE ERLAKPERGK MRVHKISNVN KALDFIASKG VKLVSIGAEE IVDGNVKMTL DATA SEQUENCE GMIWTIILRF AIQDISVEET SAKEGLLLWY QRKTAPYKNV NIQNFHISWK DATA SEQUENCE DGLGFCALIH RHRPELIDYG KLRKDDPLTN LNTAFDVAEK YLDIPKMLDA DATA SEQUENCE EDIVGTARPD EKAIMTYVSS FYHAFSGAQK AETAANRICK VLAVNQENEQ DATA SEQUENCE LMEDYEKLAS DLLEWIRRTI PWLENRAPEN TMQAMQQKLE DFRDYRRLHK DATA SEQUENCE PPKVQEKCQL EINFNTLQTK LRLSNRPAFM PSEGKMVSDI NNAWGGLEQA DATA SEQUENCE EKGYEEWLLN EIRRLERLDH LAEKFRQKAS IHESWTDGKE AMLQQKDYET DATA SEQUENCE ATLSEIKALL KKHEAFESDL AAHQDRVEQI AAIAQELNEL DYYDSPSVNA DATA SEQUENCE RCQKICDQWD NLGALTQKRR EALERTEKLL ETIDQLYLEY AKRAAPFNNW DATA SEQUENCE MEGAMEDLQD TFIVHTIEEI QGLTTAHEQF KATLPDADKE RQAILGIHNE DATA SEQUENCE VSKIVQTYHV NMAGTNPYTT ITPQEINGKW EHVRQLVPRR DQALMEEHAR DATA SEQUENCE QQQNERLRKQ FGAQANVIGP WIQTKMEEIG RISIEMHGTL EDQLNHLRQY DATA SEQUENCE EKSIVNYKPK IDQLEGDHQQ IQEALIFDNK HTNYTMEHIR VGWEQLLTTI DATA SEQUENCE ARTINEVENQ ILTRDAKGIS QEQMNEFRAS FNHFDRKKTG MMDCEDFRAC DATA SEQUENCE LISMGYNMGE AEFARIMSIV DPNRMGVVTF QAFIDFMSRE TADTDTADQV DATA SEQUENCE MASFKILAGD KNYITVDELR RELPPDQAEY CIARMAPYNG RDAVPGALDY DATA SEQUENCE MSFSTALYGE SDL 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 26 L HA 0.000 nan 4.340 nan 0.000 0.249 26 L C 0.000 176.829 176.870 -0.068 0.000 1.165 26 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 26 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 27 D N 1.307 121.644 120.400 -0.105 0.000 2.468 27 D HA 0.159 4.796 4.640 -0.004 0.000 0.243 27 D C -0.825 175.377 176.300 -0.163 0.000 0.994 27 D CA 1.163 55.084 54.000 -0.132 0.000 0.932 27 D CB -0.155 40.544 40.800 -0.167 0.000 1.078 27 D HN 0.164 nan 8.370 nan 0.000 0.473 28 P HA -0.228 nan 4.420 nan 0.000 0.186 28 P C -0.231 177.075 177.300 0.009 0.000 0.656 28 P CA 2.072 65.103 63.100 -0.114 0.000 0.841 28 P CB -0.751 30.726 31.700 -0.370 0.000 0.444 29 A N -1.030 121.754 122.820 -0.060 0.000 2.507 29 A HA 0.144 4.462 4.320 -0.004 0.000 0.281 29 A C -0.197 177.394 177.584 0.012 0.000 1.154 29 A CA 0.382 52.397 52.037 -0.036 0.000 0.828 29 A CB -1.101 17.833 19.000 -0.111 0.000 1.069 29 A HN 0.215 nan 8.150 nan 0.000 0.522 30 W N 1.907 123.140 121.300 -0.110 0.000 2.317 30 W HA 0.396 5.054 4.660 -0.004 0.000 0.327 30 W C 0.544 176.983 176.519 -0.135 0.000 1.036 30 W CA -0.538 56.746 57.345 -0.101 0.000 1.419 30 W CB 0.600 30.013 29.460 -0.079 0.000 1.253 30 W HN 0.748 nan 8.180 nan 0.000 0.392 31 E N 2.209 122.456 120.200 0.079 0.000 2.401 31 E HA -0.131 4.217 4.350 -0.004 0.000 0.203 31 E C 1.503 178.092 176.600 -0.019 0.000 1.229 31 E CA 0.502 56.889 56.400 -0.022 0.000 1.000 31 E CB 0.222 29.907 29.700 -0.025 0.000 1.052 31 E HN 0.363 nan 8.360 nan 0.000 0.497 32 K N -0.274 120.141 120.400 0.026 0.000 2.403 32 K HA 0.030 4.348 4.320 -0.004 0.000 0.199 32 K C 1.783 178.321 176.600 -0.104 0.000 1.199 32 K CA 0.080 56.361 56.287 -0.010 0.000 0.924 32 K CB 0.425 32.968 32.500 0.071 0.000 1.137 32 K HN 0.036 nan 8.250 nan 0.000 0.510 33 Q N 1.637 121.359 119.800 -0.129 0.000 2.033 33 Q HA -0.023 4.315 4.340 -0.004 0.000 0.196 33 Q C 0.574 176.445 176.000 -0.214 0.000 0.970 33 Q CA 1.320 57.014 55.803 -0.182 0.000 0.828 33 Q CB 0.094 28.719 28.738 -0.189 0.000 0.895 33 Q HN 0.266 nan 8.270 nan 0.000 0.440 34 Q N 0.679 120.310 119.800 -0.282 0.000 2.216 34 Q HA -0.065 4.273 4.340 -0.004 0.000 0.175 34 Q C 0.908 176.376 176.000 -0.886 0.000 0.816 34 Q CA 0.302 55.729 55.803 -0.628 0.000 1.016 34 Q CB 0.031 28.416 28.738 -0.589 0.000 1.400 34 Q HN 0.167 nan 8.270 nan 0.000 0.373 35 R N -0.529 119.677 120.500 -0.490 0.000 2.716 35 R HA 0.056 4.394 4.340 -0.004 0.000 0.186 35 R C 1.202 177.426 176.300 -0.127 0.000 0.830 35 R CA -0.083 55.837 56.100 -0.300 0.000 1.059 35 R CB 0.475 30.674 30.300 -0.169 0.000 1.531 35 R HN 0.048 nan 8.270 nan 0.000 0.633 36 K N 0.514 120.845 120.400 -0.115 0.000 2.001 36 K HA -0.151 4.167 4.320 -0.004 0.000 0.214 36 K C 1.867 178.488 176.600 0.034 0.000 1.050 36 K CA 2.490 58.748 56.287 -0.050 0.000 0.934 36 K CB -0.478 31.970 32.500 -0.086 0.000 0.718 36 K HN 0.304 nan 8.250 nan 0.000 0.443 37 T N 0.082 114.671 114.554 0.058 0.000 2.699 37 T HA -0.162 4.186 4.350 -0.004 0.000 0.268 37 T C 1.831 176.825 174.700 0.489 0.000 1.036 37 T CA 1.287 63.537 62.100 0.251 0.000 1.147 37 T CB -0.387 68.691 68.868 0.350 0.000 0.862 37 T HN -0.021 nan 8.240 nan 0.000 0.446 38 F N 2.101 122.153 119.950 0.171 0.000 2.293 38 F HA 0.160 4.684 4.527 -0.004 0.000 0.297 38 F C 2.818 178.780 175.800 0.269 0.000 1.089 38 F CA 0.150 58.282 58.000 0.220 0.000 1.377 38 F CB -1.624 37.489 39.000 0.189 0.000 1.051 38 F HN 0.210 nan 8.300 nan 0.000 0.511 39 T N 0.252 115.015 114.554 0.348 0.000 2.737 39 T HA -0.098 4.250 4.350 -0.004 0.000 0.265 39 T C 2.375 177.196 174.700 0.201 0.000 1.038 39 T CA 1.368 63.595 62.100 0.212 0.000 1.144 39 T CB -0.678 68.242 68.868 0.086 0.000 0.866 39 T HN 0.210 nan 8.240 nan 0.000 0.434 40 A N 0.380 123.313 122.820 0.188 0.000 1.908 40 A HA -0.145 4.173 4.320 -0.004 0.000 0.218 40 A C 2.083 179.800 177.584 0.220 0.000 1.181 40 A CA 1.544 53.676 52.037 0.158 0.000 0.627 40 A CB -1.223 17.848 19.000 0.118 0.000 0.818 40 A HN 0.687 nan 8.150 nan 0.000 0.445 41 W N 0.357 121.740 121.300 0.137 0.000 2.363 41 W HA -0.265 4.393 4.660 -0.004 0.000 0.296 41 W C 2.757 179.346 176.519 0.117 0.000 1.212 41 W CA 2.192 59.610 57.345 0.123 0.000 1.260 41 W CB -0.256 29.271 29.460 0.111 0.000 1.131 41 W HN 0.588 nan 8.180 nan 0.000 0.530 42 C N -0.198 119.365 119.300 0.437 0.000 2.435 42 C HA -0.106 4.352 4.460 -0.004 0.000 0.279 42 C C 2.293 177.375 174.990 0.155 0.000 1.321 42 C CA 1.385 60.591 59.018 0.313 0.000 1.752 42 C CB -1.422 26.533 27.740 0.358 0.000 1.959 42 C HN 0.327 nan 8.230 nan 0.000 0.500 43 N N 1.805 120.575 118.700 0.117 0.000 2.300 43 N HA -0.089 4.649 4.740 -0.004 0.000 0.179 43 N C 2.163 177.673 175.510 -0.000 0.000 1.016 43 N CA 1.811 54.893 53.050 0.053 0.000 0.876 43 N CB -0.273 38.242 38.487 0.047 0.000 0.979 43 N HN 0.839 nan 8.380 nan 0.000 0.432 44 S N 0.008 115.684 115.700 -0.040 0.000 2.368 44 S HA -0.178 4.290 4.470 -0.004 0.000 0.225 44 S C 1.885 176.377 174.600 -0.179 0.000 1.030 44 S CA 1.110 59.234 58.200 -0.126 0.000 0.999 44 S CB -0.617 62.462 63.200 -0.202 0.000 0.844 44 S HN 0.413 nan 8.310 nan 0.000 0.459 45 H N 0.548 119.440 119.070 -0.297 0.000 2.428 45 H HA 0.209 4.763 4.556 -0.003 0.000 0.296 45 H C 1.911 177.152 175.328 -0.146 0.000 1.062 45 H CA 1.176 57.059 56.048 -0.274 0.000 1.350 45 H CB -0.299 29.258 29.762 -0.342 0.000 1.403 45 H HN 0.303 nan 8.280 nan 0.000 0.533 46 L N 0.789 122.023 121.223 0.019 0.000 2.012 46 L HA -0.165 4.173 4.340 -0.004 0.000 0.210 46 L C 2.014 178.860 176.870 -0.040 0.000 1.073 46 L CA 1.717 56.568 54.840 0.018 0.000 0.748 46 L CB -0.311 41.766 42.059 0.030 0.000 0.891 46 L HN 0.182 nan 8.230 nan 0.000 0.431 47 R N -0.775 119.685 120.500 -0.067 0.000 2.341 47 R HA -0.133 4.205 4.340 -0.004 0.000 0.213 47 R C 1.909 178.149 176.300 -0.100 0.000 1.082 47 R CA 0.784 56.840 56.100 -0.073 0.000 1.017 47 R CB -0.182 30.076 30.300 -0.070 0.000 0.860 47 R HN 0.470 nan 8.270 nan 0.000 0.473 48 K N -0.009 120.300 120.400 -0.151 0.000 2.078 48 K HA 0.085 4.403 4.320 -0.004 0.000 0.203 48 K C 2.179 178.710 176.600 -0.115 0.000 1.043 48 K CA 1.002 57.188 56.287 -0.169 0.000 0.960 48 K CB -0.049 32.275 32.500 -0.294 0.000 0.761 48 K HN 0.066 nan 8.250 nan 0.000 0.448 49 A N 1.595 124.359 122.820 -0.093 0.000 1.873 49 A HA 0.061 4.379 4.320 -0.004 0.000 0.215 49 A C 1.122 178.685 177.584 -0.034 0.000 1.186 49 A CA 1.508 53.519 52.037 -0.044 0.000 0.616 49 A CB -0.322 18.676 19.000 -0.004 0.000 0.823 49 A HN 0.387 nan 8.150 nan 0.000 0.442 50 G N -1.979 106.803 108.800 -0.030 0.000 2.759 50 G HA2 0.413 4.371 3.960 -0.004 0.000 0.297 50 G HA3 0.413 4.371 3.960 -0.004 0.000 0.297 50 G C -0.077 174.809 174.900 -0.024 0.000 1.434 50 G CA 0.395 45.480 45.100 -0.024 0.000 0.980 50 G HN 0.495 nan 8.290 nan 0.000 0.531 51 T N -1.209 113.330 114.554 -0.024 0.000 3.406 51 T HA 0.201 4.549 4.350 -0.004 0.000 0.244 51 T C 0.598 175.289 174.700 -0.016 0.000 0.949 51 T CA -0.172 61.914 62.100 -0.024 0.000 0.926 51 T CB 0.184 69.037 68.868 -0.025 0.000 1.089 51 T HN 0.480 nan 8.240 nan 0.000 0.604 52 Q N 1.728 121.522 119.800 -0.011 0.000 2.237 52 Q HA 0.478 4.816 4.340 -0.004 0.000 0.219 52 Q C -0.371 175.627 176.000 -0.003 0.000 0.999 52 Q CA -0.732 55.068 55.803 -0.006 0.000 0.959 52 Q CB 1.091 29.827 28.738 -0.003 0.000 1.173 52 Q HN 0.627 nan 8.270 nan 0.000 0.527 53 I N -1.524 119.045 120.570 -0.001 0.000 2.722 53 I HA 0.558 4.726 4.170 -0.004 0.000 0.295 53 I C -1.107 175.011 176.117 0.002 0.000 1.161 53 I CA -0.625 60.676 61.300 0.003 0.000 1.032 53 I CB 1.792 39.792 38.000 -0.000 0.000 1.244 53 I HN 0.688 nan 8.210 nan 0.000 0.421 54 E N 3.477 123.680 120.200 0.006 0.000 2.423 54 E HA 0.573 4.920 4.350 -0.004 0.000 0.269 54 E C -1.158 175.435 176.600 -0.012 0.000 0.948 54 E CA -0.902 55.496 56.400 -0.003 0.000 0.802 54 E CB 2.153 31.853 29.700 -0.000 0.000 1.339 54 E HN 0.686 nan 8.360 nan 0.000 0.445 55 N N -0.385 118.294 118.700 -0.035 0.000 2.653 55 N HA 0.557 5.295 4.740 -0.004 0.000 0.294 55 N C -1.126 174.312 175.510 -0.120 0.000 1.305 55 N CA -0.596 52.421 53.050 -0.055 0.000 0.827 55 N CB 1.215 39.674 38.487 -0.046 0.000 1.415 55 N HN 0.268 nan 8.380 nan 0.000 0.546 56 I N 1.058 121.528 120.570 -0.167 0.000 2.495 56 I HA 0.318 4.486 4.170 -0.004 0.000 0.277 56 I C 0.079 176.061 176.117 -0.226 0.000 1.045 56 I CA -0.128 60.978 61.300 -0.323 0.000 1.135 56 I CB 1.176 38.882 38.000 -0.490 0.000 1.241 56 I HN 0.434 nan 8.210 nan 0.000 0.469 57 E N 2.806 122.899 120.200 -0.178 0.000 2.571 57 E HA 0.101 4.449 4.350 -0.004 0.000 0.204 57 E C 0.984 177.528 176.600 -0.093 0.000 0.851 57 E CA 0.292 56.624 56.400 -0.114 0.000 1.358 57 E CB 1.001 30.660 29.700 -0.068 0.000 1.327 57 E HN 0.604 nan 8.360 nan 0.000 0.665 58 E N 0.602 120.751 120.200 -0.086 0.000 3.015 58 E HA -0.049 4.299 4.350 -0.004 0.000 0.334 58 E C -0.036 176.538 176.600 -0.043 0.000 0.651 58 E CA 0.753 57.128 56.400 -0.042 0.000 1.585 58 E CB 0.423 30.113 29.700 -0.017 0.000 2.009 58 E HN -0.100 nan 8.360 nan 0.000 0.525 59 D N -1.321 119.068 120.400 -0.017 0.000 2.719 59 D HA -0.246 4.392 4.640 -0.004 0.000 0.170 59 D C 1.210 177.592 176.300 0.137 0.000 1.631 59 D CA 2.022 56.007 54.000 -0.026 0.000 1.883 59 D CB -1.330 39.374 40.800 -0.160 0.000 1.378 59 D HN 0.243 nan 8.370 nan 0.000 0.448 60 F N 0.655 120.625 119.950 0.033 0.000 2.505 60 F HA 0.249 4.774 4.527 -0.004 0.000 0.289 60 F C 2.537 178.354 175.800 0.028 0.000 1.101 60 F CA 0.493 58.513 58.000 0.034 0.000 1.446 60 F CB -0.551 38.475 39.000 0.043 0.000 1.123 60 F HN -0.055 nan 8.300 nan 0.000 0.564 61 R N 0.853 121.485 120.500 0.221 0.000 2.103 61 R HA -0.199 4.138 4.340 -0.004 0.000 0.242 61 R C 1.877 178.237 176.300 0.100 0.000 1.142 61 R CA 1.908 58.083 56.100 0.126 0.000 0.960 61 R CB -0.720 29.628 30.300 0.081 0.000 0.858 61 R HN 0.365 nan 8.270 nan 0.000 0.439 62 D N -1.291 119.168 120.400 0.098 0.000 2.123 62 D HA -0.054 4.584 4.640 -0.004 0.000 0.200 62 D C 1.403 177.756 176.300 0.088 0.000 0.976 62 D CA 1.462 55.511 54.000 0.082 0.000 0.831 62 D CB -0.413 40.425 40.800 0.063 0.000 0.974 62 D HN 0.319 nan 8.370 nan 0.000 0.469 63 G N -0.411 108.459 108.800 0.117 0.000 2.176 63 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.253 63 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.253 63 G C 0.896 175.835 174.900 0.064 0.000 0.979 63 G CA 0.536 45.690 45.100 0.091 0.000 0.641 63 G HN 0.353 nan 8.290 nan 0.000 0.530 64 L N 0.330 121.592 121.223 0.066 0.000 2.179 64 L HA 0.203 4.541 4.340 -0.004 0.000 0.208 64 L C 2.690 179.591 176.870 0.052 0.000 1.096 64 L CA 1.926 56.791 54.840 0.042 0.000 0.779 64 L CB -0.249 41.829 42.059 0.032 0.000 0.922 64 L HN 0.102 nan 8.230 nan 0.000 0.443 65 K N -0.058 120.400 120.400 0.097 0.000 2.097 65 K HA -0.031 4.287 4.320 -0.004 0.000 0.205 65 K C 2.098 178.770 176.600 0.121 0.000 1.050 65 K CA 1.232 57.596 56.287 0.130 0.000 0.938 65 K CB -0.644 31.981 32.500 0.209 0.000 0.718 65 K HN 0.302 nan 8.250 nan 0.000 0.442 66 L N 0.336 121.620 121.223 0.101 0.000 2.093 66 L HA -0.095 4.243 4.340 -0.004 0.000 0.208 66 L C 2.588 179.445 176.870 -0.022 0.000 1.085 66 L CA 0.761 55.597 54.840 -0.006 0.000 0.755 66 L CB -0.429 41.586 42.059 -0.073 0.000 0.904 66 L HN 0.103 nan 8.230 nan 0.000 0.435 67 M N -0.683 118.910 119.600 -0.012 0.000 2.132 67 M HA -0.172 4.305 4.480 -0.004 0.000 0.263 67 M C 2.360 178.632 176.300 -0.048 0.000 1.065 67 M CA 1.741 57.016 55.300 -0.042 0.000 1.122 67 M CB -0.798 31.777 32.600 -0.041 0.000 1.365 67 M HN 0.209 nan 8.290 nan 0.000 0.411 68 L N -0.175 121.038 121.223 -0.018 0.000 2.056 68 L HA -0.143 4.195 4.340 -0.004 0.000 0.207 68 L C 2.263 179.126 176.870 -0.013 0.000 1.078 68 L CA 1.101 55.933 54.840 -0.013 0.000 0.749 68 L CB -1.094 40.970 42.059 0.009 0.000 0.901 68 L HN 0.204 nan 8.230 nan 0.000 0.433 69 L N -1.386 119.835 121.223 -0.004 0.000 2.456 69 L HA -0.139 4.199 4.340 -0.004 0.000 0.224 69 L C 2.004 178.827 176.870 -0.079 0.000 1.148 69 L CA 1.345 56.166 54.840 -0.031 0.000 0.825 69 L CB -0.344 41.725 42.059 0.016 0.000 0.937 69 L HN 0.216 nan 8.230 nan 0.000 0.450 70 L N -1.743 119.441 121.223 -0.065 0.000 2.249 70 L HA -0.040 4.298 4.340 -0.004 0.000 0.207 70 L C 2.229 179.058 176.870 -0.069 0.000 1.090 70 L CA 0.564 55.363 54.840 -0.068 0.000 0.802 70 L CB 0.009 42.031 42.059 -0.061 0.000 0.947 70 L HN 0.315 nan 8.230 nan 0.000 0.453 71 E N -0.182 119.975 120.200 -0.072 0.000 2.015 71 E HA -0.216 4.131 4.350 -0.004 0.000 0.191 71 E C 1.977 178.564 176.600 -0.021 0.000 0.991 71 E CA 1.778 58.142 56.400 -0.060 0.000 0.802 71 E CB -0.232 29.432 29.700 -0.059 0.000 0.759 71 E HN 0.465 nan 8.360 nan 0.000 0.447 72 V N 0.572 120.486 119.914 0.000 0.000 3.078 72 V HA -0.081 4.036 4.120 -0.004 0.000 0.265 72 V C 1.996 178.183 176.094 0.155 0.000 1.122 72 V CA 1.190 63.539 62.300 0.083 0.000 1.141 72 V CB -1.050 30.863 31.823 0.151 0.000 0.735 72 V HN 0.315 nan 8.190 nan 0.000 0.498 73 I N -0.506 120.048 120.570 -0.027 0.000 3.810 73 I HA 0.349 4.517 4.170 -0.004 0.000 0.322 73 I C 1.368 177.495 176.117 0.017 0.000 1.288 73 I CA 0.789 62.064 61.300 -0.041 0.000 1.143 73 I CB -0.092 37.812 38.000 -0.160 0.000 1.012 73 I HN 0.375 nan 8.210 nan 0.000 0.423 74 S N -1.160 114.554 115.700 0.023 0.000 2.391 74 S HA 0.355 4.823 4.470 -0.004 0.000 0.275 74 S C 1.279 175.890 174.600 0.019 0.000 1.032 74 S CA 0.345 58.561 58.200 0.026 0.000 1.421 74 S CB 0.509 63.727 63.200 0.029 0.000 1.176 74 S HN 0.765 nan 8.310 nan 0.000 0.615 75 G N 1.195 110.002 108.800 0.010 0.000 2.176 75 G HA2 -0.165 3.793 3.960 -0.004 0.000 0.232 75 G HA3 -0.165 3.793 3.960 -0.004 0.000 0.232 75 G C -0.336 174.557 174.900 -0.013 0.000 0.986 75 G CA 0.077 45.177 45.100 -0.000 0.000 0.643 75 G HN 0.478 nan 8.290 nan 0.000 0.522 76 E N 0.212 120.399 120.200 -0.021 0.000 2.313 76 E HA 0.475 4.823 4.350 -0.004 0.000 0.276 76 E C 0.409 176.945 176.600 -0.107 0.000 1.031 76 E CA -0.501 55.871 56.400 -0.045 0.000 0.857 76 E CB 1.136 30.821 29.700 -0.024 0.000 1.040 76 E HN 0.413 nan 8.360 nan 0.000 0.408 77 R N 3.571 124.002 120.500 -0.115 0.000 2.288 77 R HA 0.320 4.658 4.340 -0.004 0.000 0.326 77 R C -0.558 175.632 176.300 -0.185 0.000 0.959 77 R CA -0.331 55.694 56.100 -0.124 0.000 0.834 77 R CB 0.216 30.472 30.300 -0.072 0.000 1.157 77 R HN 0.356 nan 8.270 nan 0.000 0.470 78 L N 4.502 125.589 121.223 -0.226 0.000 2.494 78 L HA 0.429 4.767 4.340 -0.004 0.000 0.251 78 L C 0.105 176.865 176.870 -0.185 0.000 1.119 78 L CA -0.680 53.968 54.840 -0.321 0.000 1.026 78 L CB 1.327 43.133 42.059 -0.422 0.000 1.370 78 L HN 0.656 nan 8.230 nan 0.000 0.426 79 A N 2.021 124.765 122.820 -0.127 0.000 2.444 79 A HA 0.219 4.537 4.320 -0.004 0.000 0.287 79 A C 0.217 177.761 177.584 -0.066 0.000 1.195 79 A CA -0.095 51.894 52.037 -0.080 0.000 0.858 79 A CB -0.012 18.956 19.000 -0.054 0.000 1.117 79 A HN 0.488 nan 8.150 nan 0.000 0.521 80 K N 3.405 123.769 120.400 -0.060 0.000 2.218 80 K HA 0.470 4.788 4.320 -0.004 0.000 0.276 80 K C -2.610 173.963 176.600 -0.046 0.000 1.022 80 K CA -1.746 54.518 56.287 -0.038 0.000 0.946 80 K CB 0.389 32.872 32.500 -0.028 0.000 1.000 80 K HN 0.366 nan 8.250 nan 0.000 0.468 81 P HA 0.133 nan 4.420 nan 0.000 0.265 81 P C -1.386 175.846 177.300 -0.114 0.000 1.222 81 P CA 0.401 63.459 63.100 -0.069 0.000 0.767 81 P CB 0.557 32.223 31.700 -0.057 0.000 0.801 82 E N 2.241 122.359 120.200 -0.137 0.000 7.482 82 E HA -0.071 4.277 4.350 -0.004 0.000 0.413 82 E C -0.142 176.404 176.600 -0.090 0.000 0.576 82 E CA -0.364 55.920 56.400 -0.193 0.000 1.334 82 E CB -0.426 29.000 29.700 -0.457 0.000 0.936 82 E HN 0.713 nan 8.360 nan 0.000 0.262 83 R N -1.051 119.419 120.500 -0.050 0.000 4.182 83 R HA 0.116 4.454 4.340 -0.004 0.000 0.314 83 R C 0.419 176.736 176.300 0.029 0.000 0.241 83 R CA 0.665 56.745 56.100 -0.033 0.000 1.046 83 R CB -1.457 28.807 30.300 -0.060 0.000 1.184 83 R HN 1.955 nan 8.270 nan 0.000 0.463 84 G N 0.180 109.029 108.800 0.082 0.000 2.731 84 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.686 84 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.686 84 G C -0.271 174.697 174.900 0.113 0.000 1.395 84 G CA 0.418 45.626 45.100 0.180 0.000 0.870 84 G HN 0.713 nan 8.290 nan 0.000 0.591 85 K N 0.625 121.074 120.400 0.081 0.000 2.438 85 K HA 0.288 4.606 4.320 -0.004 0.000 0.205 85 K C 1.160 177.773 176.600 0.022 0.000 1.033 85 K CA -0.533 55.783 56.287 0.048 0.000 1.089 85 K CB -0.018 32.500 32.500 0.031 0.000 0.857 85 K HN 0.491 nan 8.250 nan 0.000 0.522 86 M N 1.025 120.625 119.600 0.000 0.000 2.242 86 M HA 0.112 4.590 4.480 -0.004 0.000 0.344 86 M C 1.341 177.597 176.300 -0.073 0.000 1.140 86 M CA 0.364 55.617 55.300 -0.079 0.000 1.160 86 M CB 0.995 33.468 32.600 -0.212 0.000 1.491 86 M HN 0.128 nan 8.290 nan 0.000 0.459 87 R N 1.959 122.422 120.500 -0.063 0.000 2.096 87 R HA -0.139 4.199 4.340 -0.004 0.000 0.240 87 R C 1.545 177.828 176.300 -0.029 0.000 1.139 87 R CA 1.912 57.993 56.100 -0.031 0.000 0.952 87 R CB -0.220 30.065 30.300 -0.025 0.000 0.854 87 R HN 0.611 nan 8.270 nan 0.000 0.436 88 V N 0.496 120.357 119.914 -0.088 0.000 2.317 88 V HA -0.280 3.837 4.120 -0.004 0.000 0.251 88 V C 1.961 178.102 176.094 0.078 0.000 1.065 88 V CA 2.117 64.380 62.300 -0.061 0.000 1.049 88 V CB -0.786 30.939 31.823 -0.164 0.000 0.651 88 V HN 0.469 nan 8.190 nan 0.000 0.450 89 H N -0.564 118.514 119.070 0.013 0.000 2.551 89 H HA 0.138 4.691 4.556 -0.004 0.000 0.266 89 H C 2.069 177.406 175.328 0.015 0.000 0.964 89 H CA 0.429 56.485 56.048 0.013 0.000 1.180 89 H CB 0.086 29.854 29.762 0.010 0.000 1.408 89 H HN 0.374 nan 8.280 nan 0.000 0.563 90 K N 0.793 121.268 120.400 0.125 0.000 2.099 90 K HA 0.034 4.351 4.320 -0.004 0.000 0.203 90 K C 2.208 178.849 176.600 0.068 0.000 1.047 90 K CA 0.569 56.906 56.287 0.083 0.000 0.963 90 K CB -0.457 32.081 32.500 0.063 0.000 0.759 90 K HN 0.300 nan 8.250 nan 0.000 0.451 91 I N 0.233 120.838 120.570 0.058 0.000 2.151 91 I HA -0.256 3.911 4.170 -0.004 0.000 0.243 91 I C 1.963 178.111 176.117 0.052 0.000 1.080 91 I CA 1.625 62.954 61.300 0.047 0.000 1.339 91 I CB -1.158 36.864 38.000 0.035 0.000 1.039 91 I HN -0.135 nan 8.210 nan 0.000 0.409 92 S N 0.980 116.722 115.700 0.069 0.000 2.414 92 S HA -0.277 4.191 4.470 -0.004 0.000 0.241 92 S C 1.801 176.431 174.600 0.049 0.000 1.079 92 S CA 2.239 60.479 58.200 0.067 0.000 1.087 92 S CB -0.720 62.531 63.200 0.085 0.000 0.927 92 S HN 0.657 nan 8.310 nan 0.000 0.456 93 N N -0.257 118.470 118.700 0.045 0.000 2.322 93 N HA 0.131 4.868 4.740 -0.004 0.000 0.181 93 N C 1.443 176.971 175.510 0.029 0.000 1.088 93 N CA 0.363 53.431 53.050 0.031 0.000 0.885 93 N CB 0.300 38.804 38.487 0.028 0.000 1.013 93 N HN 0.225 nan 8.380 nan 0.000 0.472 94 V N 1.732 121.667 119.914 0.034 0.000 2.407 94 V HA -0.140 3.978 4.120 -0.004 0.000 0.245 94 V C 1.665 177.773 176.094 0.024 0.000 1.041 94 V CA 1.358 63.671 62.300 0.023 0.000 1.040 94 V CB -0.615 31.223 31.823 0.025 0.000 0.671 94 V HN 0.234 nan 8.190 nan 0.000 0.455 95 N N 0.715 119.435 118.700 0.033 0.000 2.018 95 N HA -0.270 4.468 4.740 -0.004 0.000 0.196 95 N C 1.803 177.347 175.510 0.057 0.000 1.043 95 N CA 1.803 54.876 53.050 0.038 0.000 0.856 95 N CB -0.284 38.227 38.487 0.040 0.000 1.042 95 N HN 0.368 nan 8.380 nan 0.000 0.423 96 K N 0.798 121.240 120.400 0.070 0.000 2.362 96 K HA 0.065 4.382 4.320 -0.004 0.000 0.200 96 K C 1.620 178.304 176.600 0.140 0.000 1.046 96 K CA 0.870 57.230 56.287 0.120 0.000 0.952 96 K CB -0.076 32.474 32.500 0.082 0.000 0.753 96 K HN 0.212 nan 8.250 nan 0.000 0.466 97 A N 0.862 123.724 122.820 0.069 0.000 1.873 97 A HA -0.060 4.258 4.320 -0.004 0.000 0.215 97 A C 2.034 179.660 177.584 0.071 0.000 1.186 97 A CA 1.333 53.402 52.037 0.053 0.000 0.616 97 A CB -0.646 18.353 19.000 -0.003 0.000 0.823 97 A HN 0.310 nan 8.150 nan 0.000 0.442 98 L N -0.143 121.105 121.223 0.042 0.000 2.013 98 L HA -0.271 4.066 4.340 -0.004 0.000 0.212 98 L C 2.236 179.121 176.870 0.026 0.000 1.073 98 L CA 1.763 56.615 54.840 0.020 0.000 0.753 98 L CB -0.847 41.215 42.059 0.006 0.000 0.890 98 L HN 0.379 nan 8.230 nan 0.000 0.432 99 D N -0.205 120.224 120.400 0.048 0.000 2.104 99 D HA -0.190 4.448 4.640 -0.004 0.000 0.194 99 D C 2.147 178.382 176.300 -0.109 0.000 0.994 99 D CA 1.643 55.622 54.000 -0.034 0.000 0.830 99 D CB -0.230 40.550 40.800 -0.033 0.000 0.959 99 D HN 0.284 nan 8.370 nan 0.000 0.452 100 F N 0.775 120.707 119.950 -0.030 0.000 2.259 100 F HA 0.036 4.561 4.527 -0.004 0.000 0.298 100 F C 2.471 178.247 175.800 -0.041 0.000 1.088 100 F CA 0.248 58.229 58.000 -0.032 0.000 1.358 100 F CB -0.176 38.806 39.000 -0.029 0.000 1.040 100 F HN -0.117 nan 8.300 nan 0.000 0.505 101 I N -0.263 120.370 120.570 0.104 0.000 2.226 101 I HA -0.312 3.856 4.170 -0.004 0.000 0.245 101 I C 2.614 178.719 176.117 -0.020 0.000 1.100 101 I CA 1.194 62.504 61.300 0.016 0.000 1.374 101 I CB -0.620 37.372 38.000 -0.014 0.000 1.057 101 I HN 0.103 nan 8.210 nan 0.000 0.413 102 A N -0.202 122.600 122.820 -0.031 0.000 1.898 102 A HA -0.158 4.160 4.320 -0.004 0.000 0.216 102 A C 2.348 179.894 177.584 -0.064 0.000 1.181 102 A CA 1.845 53.852 52.037 -0.050 0.000 0.620 102 A CB -0.641 18.326 19.000 -0.055 0.000 0.819 102 A HN 0.361 nan 8.150 nan 0.000 0.442 103 S N -0.382 115.262 115.700 -0.094 0.000 2.603 103 S HA 0.024 4.492 4.470 -0.004 0.000 0.229 103 S C 0.962 175.529 174.600 -0.054 0.000 0.972 103 S CA 0.663 58.799 58.200 -0.106 0.000 0.935 103 S CB -0.095 62.980 63.200 -0.208 0.000 0.769 103 S HN 0.538 nan 8.310 nan 0.000 0.536 104 K N 0.787 121.171 120.400 -0.027 0.000 2.861 104 K HA 0.258 4.576 4.320 -0.004 0.000 0.210 104 K C 0.693 177.276 176.600 -0.027 0.000 1.112 104 K CA -0.129 56.149 56.287 -0.014 0.000 1.076 104 K CB 0.645 33.148 32.500 0.005 0.000 0.853 104 K HN 0.245 nan 8.250 nan 0.000 0.463 105 G N 1.274 110.053 108.800 -0.034 0.000 2.341 105 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.292 105 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.292 105 G C 0.098 174.971 174.900 -0.045 0.000 1.021 105 G CA 0.039 45.118 45.100 -0.035 0.000 0.905 105 G HN 0.202 nan 8.290 nan 0.000 0.508 106 V N 0.085 119.965 119.914 -0.056 0.000 2.461 106 V HA 0.239 4.357 4.120 -0.004 0.000 0.275 106 V C 1.229 177.287 176.094 -0.060 0.000 1.047 106 V CA -0.273 61.981 62.300 -0.076 0.000 0.955 106 V CB 1.682 33.448 31.823 -0.095 0.000 0.988 106 V HN 0.394 nan 8.190 nan 0.000 0.471 107 K N 4.700 125.065 120.400 -0.058 0.000 2.199 107 K HA 0.198 4.516 4.320 -0.004 0.000 0.226 107 K C 0.764 177.344 176.600 -0.033 0.000 1.237 107 K CA -0.068 56.197 56.287 -0.037 0.000 1.170 107 K CB -0.326 32.159 32.500 -0.025 0.000 1.418 107 K HN 0.663 nan 8.250 nan 0.000 0.255 108 L N 2.367 123.569 121.223 -0.035 0.000 2.650 108 L HA 0.009 4.347 4.340 -0.004 0.000 0.235 108 L C 0.168 177.026 176.870 -0.019 0.000 1.149 108 L CA -0.221 54.601 54.840 -0.031 0.000 0.887 108 L CB 0.032 42.071 42.059 -0.033 0.000 1.021 108 L HN 0.187 nan 8.230 nan 0.000 0.441 109 V N 0.438 120.344 119.914 -0.014 0.000 2.540 109 V HA -0.058 4.060 4.120 -0.004 0.000 0.297 109 V C 1.082 177.173 176.094 -0.004 0.000 1.024 109 V CA 0.743 63.038 62.300 -0.008 0.000 1.105 109 V CB 0.745 32.565 31.823 -0.006 0.000 0.938 109 V HN 0.650 nan 8.190 nan 0.000 0.482 110 S N 2.654 118.353 115.700 -0.003 0.000 3.305 110 S HA -0.129 4.338 4.470 -0.004 0.000 0.279 110 S C -0.226 174.374 174.600 0.000 0.000 1.292 110 S CA 0.404 58.604 58.200 -0.000 0.000 0.914 110 S CB -1.561 61.640 63.200 0.003 0.000 1.125 110 S HN 0.620 nan 8.310 nan 0.000 0.668 111 I N 0.350 120.918 120.570 -0.003 0.000 2.646 111 I HA 0.759 4.926 4.170 -0.004 0.000 0.299 111 I C 0.833 176.948 176.117 -0.004 0.000 1.036 111 I CA -0.584 60.713 61.300 -0.004 0.000 1.074 111 I CB 2.171 40.163 38.000 -0.012 0.000 1.258 111 I HN 0.237 nan 8.210 nan 0.000 0.430 112 G N 1.714 110.514 108.800 0.000 0.000 3.243 112 G HA2 0.662 4.620 3.960 -0.004 0.000 0.248 112 G HA3 0.662 4.620 3.960 -0.004 0.000 0.248 112 G C 0.046 174.949 174.900 0.005 0.000 1.267 112 G CA 0.269 45.371 45.100 0.002 0.000 0.906 112 G HN 0.645 nan 8.290 nan 0.000 0.592 113 A N -1.053 121.773 122.820 0.010 0.000 1.938 113 A HA 0.253 4.570 4.320 -0.004 0.000 0.207 113 A C 2.007 179.603 177.584 0.020 0.000 1.292 113 A CA 1.489 53.535 52.037 0.015 0.000 0.700 113 A CB -0.415 18.594 19.000 0.016 0.000 0.947 113 A HN 0.560 nan 8.150 nan 0.000 0.476 114 E N 1.146 121.356 120.200 0.018 0.000 2.118 114 E HA -0.238 4.110 4.350 -0.004 0.000 0.195 114 E C 1.174 177.788 176.600 0.024 0.000 0.992 114 E CA 1.439 57.851 56.400 0.020 0.000 0.804 114 E CB -0.726 28.983 29.700 0.014 0.000 0.741 114 E HN 0.543 nan 8.360 nan 0.000 0.458 115 E N 0.469 120.682 120.200 0.021 0.000 2.171 115 E HA -0.131 4.217 4.350 -0.004 0.000 0.197 115 E C 2.142 178.764 176.600 0.038 0.000 0.997 115 E CA 0.930 57.346 56.400 0.026 0.000 0.810 115 E CB -0.046 29.665 29.700 0.019 0.000 0.738 115 E HN 0.403 nan 8.360 nan 0.000 0.467 116 I N -0.260 120.332 120.570 0.037 0.000 2.512 116 I HA -0.104 4.064 4.170 -0.004 0.000 0.247 116 I C 2.464 178.626 176.117 0.075 0.000 1.094 116 I CA 0.465 61.799 61.300 0.056 0.000 1.427 116 I CB -1.242 36.776 38.000 0.029 0.000 1.149 116 I HN -0.096 nan 8.210 nan 0.000 0.438 117 V N 1.750 121.698 119.914 0.056 0.000 2.229 117 V HA -0.238 3.880 4.120 -0.004 0.000 0.243 117 V C 1.999 178.121 176.094 0.048 0.000 1.042 117 V CA 2.054 64.388 62.300 0.056 0.000 1.000 117 V CB -0.688 31.161 31.823 0.044 0.000 0.637 117 V HN 0.372 nan 8.190 nan 0.000 0.446 118 D N 0.026 120.448 120.400 0.036 0.000 2.323 118 D HA 0.146 4.783 4.640 -0.004 0.000 0.209 118 D C 1.246 177.566 176.300 0.033 0.000 0.973 118 D CA 1.188 55.205 54.000 0.029 0.000 0.874 118 D CB 0.248 41.060 40.800 0.020 0.000 0.930 118 D HN 0.596 nan 8.370 nan 0.000 0.521 119 G N 2.312 111.137 108.800 0.041 0.000 2.858 119 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.266 119 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.266 119 G C -0.458 174.469 174.900 0.045 0.000 1.023 119 G CA -0.625 44.507 45.100 0.054 0.000 1.172 119 G HN 0.156 nan 8.290 nan 0.000 0.523 120 N N 1.162 119.888 118.700 0.044 0.000 2.401 120 N HA 0.263 5.000 4.740 -0.004 0.000 0.255 120 N C 1.331 176.873 175.510 0.053 0.000 1.110 120 N CA 0.282 53.354 53.050 0.038 0.000 0.949 120 N CB 1.584 40.089 38.487 0.029 0.000 1.110 120 N HN 0.487 nan 8.380 nan 0.000 0.490 121 V N 4.514 124.457 119.914 0.048 0.000 3.305 121 V HA -0.072 4.046 4.120 -0.004 0.000 0.269 121 V C 1.681 177.810 176.094 0.058 0.000 1.157 121 V CA 1.537 63.872 62.300 0.059 0.000 1.157 121 V CB -0.294 31.551 31.823 0.037 0.000 0.772 121 V HN 0.624 nan 8.190 nan 0.000 0.498 122 K N -1.085 119.341 120.400 0.043 0.000 2.211 122 K HA 0.069 4.387 4.320 -0.004 0.000 0.201 122 K C 1.905 178.540 176.600 0.058 0.000 1.052 122 K CA 0.901 57.211 56.287 0.038 0.000 0.973 122 K CB -0.095 32.415 32.500 0.017 0.000 0.766 122 K HN 0.311 nan 8.250 nan 0.000 0.466 123 M N 0.811 120.444 119.600 0.055 0.000 2.435 123 M HA -0.036 4.442 4.480 -0.004 0.000 0.265 123 M C 2.358 178.697 176.300 0.064 0.000 1.104 123 M CA 1.394 56.725 55.300 0.051 0.000 1.140 123 M CB -1.086 31.534 32.600 0.033 0.000 1.372 123 M HN 0.229 nan 8.290 nan 0.000 0.456 124 T N -0.012 114.601 114.554 0.097 0.000 2.607 124 T HA -0.163 4.184 4.350 -0.004 0.000 0.267 124 T C 2.005 176.808 174.700 0.172 0.000 1.049 124 T CA 1.375 63.558 62.100 0.138 0.000 1.162 124 T CB -1.016 68.019 68.868 0.278 0.000 0.863 124 T HN 0.352 nan 8.240 nan 0.000 0.424 125 L N 1.282 122.656 121.223 0.252 0.000 2.043 125 L HA -0.033 4.305 4.340 -0.004 0.000 0.212 125 L C 3.237 180.306 176.870 0.331 0.000 1.075 125 L CA 1.662 56.741 54.840 0.399 0.000 0.752 125 L CB -1.392 40.833 42.059 0.277 0.000 0.891 125 L HN 0.552 nan 8.230 nan 0.000 0.432 126 G N -0.478 108.424 108.800 0.170 0.000 2.418 126 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.217 126 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.217 126 G C 1.613 176.551 174.900 0.064 0.000 1.158 126 G CA 0.727 45.895 45.100 0.113 0.000 0.771 126 G HN 0.199 nan 8.290 nan 0.000 0.545 127 M N 0.507 120.112 119.600 0.009 0.000 2.086 127 M HA -0.041 4.437 4.480 -0.004 0.000 0.261 127 M C 2.379 178.588 176.300 -0.152 0.000 1.067 127 M CA 1.408 56.665 55.300 -0.072 0.000 1.116 127 M CB -0.441 32.103 32.600 -0.093 0.000 1.348 127 M HN 0.122 nan 8.290 nan 0.000 0.407 128 I N -0.450 120.024 120.570 -0.159 0.000 2.286 128 I HA -0.326 3.842 4.170 -0.004 0.000 0.248 128 I C 2.438 178.270 176.117 -0.474 0.000 1.115 128 I CA 1.261 62.390 61.300 -0.284 0.000 1.392 128 I CB -1.593 36.324 38.000 -0.138 0.000 1.065 128 I HN 0.627 nan 8.210 nan 0.000 0.418 129 W N 2.460 123.373 121.300 -0.645 0.000 2.402 129 W HA -0.226 4.431 4.660 -0.004 0.000 0.286 129 W C 2.345 178.560 176.519 -0.506 0.000 1.221 129 W CA 2.210 59.111 57.345 -0.739 0.000 1.257 129 W CB -0.133 29.039 29.460 -0.480 0.000 1.120 129 W HN 0.303 nan 8.180 nan 0.000 0.551 130 T N -1.289 113.107 114.554 -0.263 0.000 2.951 130 T HA -0.134 4.213 4.350 -0.004 0.000 0.268 130 T C 1.923 176.390 174.700 -0.388 0.000 1.073 130 T CA 1.214 63.135 62.100 -0.299 0.000 1.134 130 T CB -0.697 68.088 68.868 -0.137 0.000 0.884 130 T HN 0.156 nan 8.240 nan 0.000 0.479 131 I N 0.634 120.957 120.570 -0.412 0.000 2.315 131 I HA -0.036 4.132 4.170 -0.004 0.000 0.248 131 I C 2.386 178.086 176.117 -0.696 0.000 1.117 131 I CA 1.158 62.197 61.300 -0.435 0.000 1.404 131 I CB -0.281 37.520 38.000 -0.332 0.000 1.071 131 I HN 0.218 nan 8.210 nan 0.000 0.419 132 I N 0.103 120.018 120.570 -1.092 0.000 2.226 132 I HA -0.294 3.873 4.170 -0.004 0.000 0.245 132 I C 2.442 177.799 176.117 -1.266 0.000 1.100 132 I CA 1.141 61.447 61.300 -1.658 0.000 1.374 132 I CB -0.212 36.670 38.000 -1.863 0.000 1.057 132 I HN 0.227 nan 8.210 nan 0.000 0.413 133 L N 0.728 121.290 121.223 -1.102 0.000 2.141 133 L HA -0.031 4.306 4.340 -0.004 0.000 0.209 133 L C 1.559 178.006 176.870 -0.705 0.000 1.094 133 L CA 1.405 55.725 54.840 -0.867 0.000 0.763 133 L CB -0.410 41.226 42.059 -0.704 0.000 0.908 133 L HN 0.057 nan 8.230 nan 0.000 0.437 134 R N 0.083 120.238 120.500 -0.576 0.000 2.265 134 R HA 0.171 4.509 4.340 -0.004 0.000 0.314 134 R C -0.708 175.305 176.300 -0.478 0.000 1.053 134 R CA -0.280 55.599 56.100 -0.370 0.000 0.931 134 R CB 0.283 30.464 30.300 -0.198 0.000 1.024 134 R HN 0.064 nan 8.270 nan 0.000 0.457 135 F N 1.522 121.453 119.950 -0.031 0.000 2.363 135 F HA 0.521 5.046 4.527 -0.003 0.000 0.332 135 F C 0.960 176.760 175.800 -0.001 0.000 1.039 135 F CA -0.416 57.589 58.000 0.008 0.000 1.127 135 F CB 0.658 39.661 39.000 0.005 0.000 1.701 135 F HN 0.573 nan 8.300 nan 0.000 0.532 136 A N 0.784 123.745 122.820 0.235 0.000 3.292 136 A HA 0.594 4.912 4.320 -0.004 0.000 0.231 136 A C -0.897 176.730 177.584 0.073 0.000 0.952 136 A CA -0.073 52.030 52.037 0.111 0.000 1.044 136 A CB -0.612 18.435 19.000 0.078 0.000 1.236 136 A HN 0.501 nan 8.150 nan 0.000 0.525 137 I N 0.292 120.903 120.570 0.069 0.000 2.499 137 I HA 0.253 4.421 4.170 -0.004 0.000 0.288 137 I C 0.750 176.870 176.117 0.005 0.000 1.048 137 I CA -0.729 60.565 61.300 -0.011 0.000 1.062 137 I CB 2.270 40.209 38.000 -0.102 0.000 1.238 137 I HN 0.234 nan 8.210 nan 0.000 0.426 138 Q N 2.983 122.780 119.800 -0.005 0.000 2.083 138 Q HA -0.112 4.226 4.340 -0.004 0.000 0.198 138 Q C 0.942 176.941 176.000 -0.001 0.000 0.969 138 Q CA 1.678 57.484 55.803 0.005 0.000 0.838 138 Q CB -0.038 28.700 28.738 0.001 0.000 0.900 138 Q HN 0.734 nan 8.270 nan 0.000 0.436 139 D N 0.126 120.514 120.400 -0.020 0.000 2.371 139 D HA -0.030 4.608 4.640 -0.004 0.000 0.221 139 D C 1.603 177.895 176.300 -0.013 0.000 0.986 139 D CA 0.466 54.455 54.000 -0.018 0.000 0.899 139 D CB -0.055 40.727 40.800 -0.029 0.000 0.902 139 D HN 0.236 nan 8.370 nan 0.000 0.530 140 I N 0.567 121.116 120.570 -0.035 0.000 2.429 140 I HA -0.164 4.004 4.170 -0.004 0.000 0.247 140 I C 1.936 178.060 176.117 0.012 0.000 1.099 140 I CA 0.754 62.030 61.300 -0.041 0.000 1.422 140 I CB -0.120 37.755 38.000 -0.208 0.000 1.112 140 I HN 0.016 nan 8.210 nan 0.000 0.430 141 S N 0.403 116.128 115.700 0.042 0.000 2.447 141 S HA -0.072 4.396 4.470 -0.004 0.000 0.233 141 S C 1.921 176.546 174.600 0.041 0.000 1.006 141 S CA 0.444 58.683 58.200 0.064 0.000 0.957 141 S CB -0.744 62.501 63.200 0.075 0.000 0.773 141 S HN 0.213 nan 8.310 nan 0.000 0.507 142 V N 2.367 122.298 119.914 0.029 0.000 2.568 142 V HA -0.174 3.944 4.120 -0.004 0.000 0.253 142 V C 2.390 178.501 176.094 0.029 0.000 1.072 142 V CA 1.843 64.159 62.300 0.025 0.000 1.084 142 V CB -0.717 31.117 31.823 0.019 0.000 0.676 142 V HN 0.596 nan 8.190 nan 0.000 0.469 143 E N -0.460 119.760 120.200 0.034 0.000 2.481 143 E HA -0.005 4.342 4.350 -0.004 0.000 0.195 143 E C 0.969 177.591 176.600 0.036 0.000 1.047 143 E CA -0.141 56.279 56.400 0.035 0.000 0.867 143 E CB 0.274 29.994 29.700 0.033 0.000 0.858 143 E HN 0.623 nan 8.360 nan 0.000 0.513 144 E N 1.901 122.124 120.200 0.039 0.000 2.227 144 E HA 0.075 4.423 4.350 -0.004 0.000 0.282 144 E C -0.657 175.963 176.600 0.033 0.000 1.015 144 E CA -0.354 56.071 56.400 0.041 0.000 0.823 144 E CB 0.892 30.622 29.700 0.050 0.000 1.081 144 E HN -0.079 nan 8.360 nan 0.000 0.396 145 T N 1.085 115.658 114.554 0.033 0.000 2.817 145 T HA 0.370 4.718 4.350 -0.004 0.000 0.293 145 T C -0.133 174.592 174.700 0.042 0.000 0.964 145 T CA -0.896 61.228 62.100 0.040 0.000 1.085 145 T CB 1.067 69.958 68.868 0.039 0.000 0.921 145 T HN 0.293 nan 8.240 nan 0.000 0.502 146 S N 1.533 117.262 115.700 0.049 0.000 2.756 146 S HA 0.613 5.081 4.470 -0.004 0.000 0.303 146 S C 1.313 175.947 174.600 0.057 0.000 1.135 146 S CA -0.536 57.699 58.200 0.059 0.000 1.066 146 S CB 1.260 64.507 63.200 0.077 0.000 1.008 146 S HN 1.010 nan 8.310 nan 0.000 0.482 147 A N 3.582 126.429 122.820 0.044 0.000 2.009 147 A HA -0.235 4.083 4.320 -0.004 0.000 0.222 147 A C 2.081 179.678 177.584 0.020 0.000 1.175 147 A CA 2.198 54.247 52.037 0.020 0.000 0.651 147 A CB -0.900 18.106 19.000 0.010 0.000 0.815 147 A HN 0.925 nan 8.150 nan 0.000 0.459 148 K N -0.750 119.697 120.400 0.078 0.000 2.163 148 K HA -0.286 4.032 4.320 -0.004 0.000 0.210 148 K C 1.850 178.561 176.600 0.185 0.000 1.048 148 K CA 1.932 58.324 56.287 0.175 0.000 0.928 148 K CB -0.104 32.513 32.500 0.194 0.000 0.716 148 K HN 0.534 nan 8.250 nan 0.000 0.459 149 E N -0.600 119.666 120.200 0.110 0.000 2.012 149 E HA -0.155 4.192 4.350 -0.004 0.000 0.197 149 E C 2.107 178.728 176.600 0.034 0.000 1.007 149 E CA 1.613 58.059 56.400 0.077 0.000 0.816 149 E CB -0.805 28.929 29.700 0.057 0.000 0.762 149 E HN 0.540 nan 8.360 nan 0.000 0.451 150 G N 1.190 109.989 108.800 -0.002 0.000 2.432 150 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.219 150 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.219 150 G C 1.674 176.479 174.900 -0.158 0.000 1.135 150 G CA 0.823 45.897 45.100 -0.043 0.000 0.767 150 G HN 0.168 nan 8.290 nan 0.000 0.550 151 L N 0.060 121.144 121.223 -0.230 0.000 1.955 151 L HA 0.036 4.374 4.340 -0.004 0.000 0.213 151 L C 2.676 179.389 176.870 -0.262 0.000 1.072 151 L CA 1.716 56.355 54.840 -0.334 0.000 0.755 151 L CB -0.553 41.461 42.059 -0.076 0.000 0.888 151 L HN 0.222 nan 8.230 nan 0.000 0.432 152 L N -1.706 119.546 121.223 0.049 0.000 2.201 152 L HA -0.167 4.171 4.340 -0.004 0.000 0.212 152 L C 2.212 179.066 176.870 -0.027 0.000 1.105 152 L CA 0.798 55.693 54.840 0.092 0.000 0.775 152 L CB -0.203 41.962 42.059 0.177 0.000 0.913 152 L HN 0.246 nan 8.230 nan 0.000 0.440 153 L N -1.398 119.806 121.223 -0.031 0.000 2.079 153 L HA -0.252 4.086 4.340 -0.004 0.000 0.210 153 L C 1.996 178.845 176.870 -0.035 0.000 1.081 153 L CA 1.874 56.698 54.840 -0.027 0.000 0.752 153 L CB -0.955 41.105 42.059 0.001 0.000 0.896 153 L HN 0.476 nan 8.230 nan 0.000 0.433 154 W N -1.587 119.538 121.300 -0.292 0.000 2.465 154 W HA -0.230 4.428 4.660 -0.003 0.000 0.268 154 W C 1.927 178.291 176.519 -0.258 0.000 1.242 154 W CA 1.254 58.425 57.345 -0.289 0.000 1.248 154 W CB -0.005 29.203 29.460 -0.419 0.000 1.118 154 W HN 0.182 nan 8.180 nan 0.000 0.587 155 Y N -0.811 119.564 120.300 0.126 0.000 2.186 155 Y HA -0.078 4.470 4.550 -0.004 0.000 0.286 155 Y C 2.712 178.489 175.900 -0.205 0.000 1.109 155 Y CA 1.414 59.489 58.100 -0.043 0.000 1.099 155 Y CB -1.603 36.860 38.460 0.005 0.000 1.030 155 Y HN -0.139 nan 8.280 nan 0.000 0.495 156 Q N 1.145 120.915 119.800 -0.050 0.000 1.941 156 Q HA -0.190 4.148 4.340 -0.004 0.000 0.201 156 Q C 2.410 178.319 176.000 -0.151 0.000 0.982 156 Q CA 1.411 57.134 55.803 -0.133 0.000 0.839 156 Q CB -0.372 28.293 28.738 -0.122 0.000 0.904 156 Q HN 0.366 nan 8.270 nan 0.000 0.427 157 R N -0.036 120.392 120.500 -0.120 0.000 2.211 157 R HA -0.171 4.167 4.340 -0.004 0.000 0.240 157 R C 1.773 177.979 176.300 -0.157 0.000 1.144 157 R CA 1.583 57.615 56.100 -0.113 0.000 0.992 157 R CB 0.199 30.455 30.300 -0.074 0.000 0.869 157 R HN 0.025 nan 8.270 nan 0.000 0.462 158 K N -1.528 118.741 120.400 -0.218 0.000 2.244 158 K HA 0.026 4.344 4.320 -0.004 0.000 0.200 158 K C 1.801 178.149 176.600 -0.421 0.000 1.052 158 K CA 1.406 57.511 56.287 -0.303 0.000 0.980 158 K CB 0.045 32.327 32.500 -0.363 0.000 0.838 158 K HN 0.228 nan 8.250 nan 0.000 0.481 159 T N -1.502 112.799 114.554 -0.421 0.000 3.085 159 T HA 0.129 4.477 4.350 -0.004 0.000 0.263 159 T C 1.928 176.393 174.700 -0.392 0.000 1.127 159 T CA 0.645 62.426 62.100 -0.532 0.000 1.103 159 T CB -0.142 68.469 68.868 -0.428 0.000 0.921 159 T HN 0.057 nan 8.240 nan 0.000 0.510 160 A N 2.815 125.482 122.820 -0.256 0.000 2.032 160 A HA 0.010 4.327 4.320 -0.004 0.000 0.221 160 A C 0.330 177.860 177.584 -0.089 0.000 1.165 160 A CA 1.055 53.002 52.037 -0.150 0.000 0.645 160 A CB -1.655 17.273 19.000 -0.120 0.000 0.807 160 A HN 0.504 nan 8.150 nan 0.000 0.453 161 P HA -0.062 nan 4.420 nan 0.000 0.226 161 P C -0.421 177.004 177.300 0.209 0.000 1.153 161 P CA 0.668 63.793 63.100 0.042 0.000 0.777 161 P CB -0.000 31.726 31.700 0.043 0.000 0.794 162 Y N 0.525 120.761 120.300 -0.107 0.000 2.650 162 Y HA 0.178 4.726 4.550 -0.004 0.000 0.343 162 Y C 1.335 177.259 175.900 0.040 0.000 1.078 162 Y CA -1.293 56.774 58.100 -0.055 0.000 1.356 162 Y CB -0.253 38.014 38.460 -0.321 0.000 1.204 162 Y HN -0.109 nan 8.280 nan 0.000 0.508 163 K N 1.290 121.807 120.400 0.195 0.000 2.591 163 K HA 0.002 4.319 4.320 -0.004 0.000 0.197 163 K C 0.490 177.139 176.600 0.081 0.000 1.026 163 K CA 0.160 56.506 56.287 0.099 0.000 1.127 163 K CB 0.271 32.805 32.500 0.057 0.000 0.871 163 K HN 0.553 nan 8.250 nan 0.000 0.507 164 N N 0.350 119.130 118.700 0.134 0.000 2.409 164 N HA -0.014 4.724 4.740 -0.004 0.000 0.174 164 N C 0.331 175.872 175.510 0.050 0.000 1.037 164 N CA 0.387 53.483 53.050 0.078 0.000 0.898 164 N CB 0.638 39.165 38.487 0.066 0.000 1.010 164 N HN -0.102 nan 8.380 nan 0.000 0.445 165 V N 1.627 121.573 119.914 0.054 0.000 2.555 165 V HA 0.268 4.385 4.120 -0.004 0.000 0.302 165 V C -0.166 175.861 176.094 -0.112 0.000 1.038 165 V CA -1.028 61.256 62.300 -0.027 0.000 0.887 165 V CB 2.360 34.175 31.823 -0.014 0.000 0.991 165 V HN 0.131 nan 8.190 nan 0.000 0.434 166 N N 4.122 122.720 118.700 -0.170 0.000 2.392 166 N HA 0.546 5.284 4.740 -0.004 0.000 0.283 166 N C -1.242 174.042 175.510 -0.376 0.000 1.003 166 N CA -0.485 52.432 53.050 -0.221 0.000 0.892 166 N CB 1.413 39.802 38.487 -0.164 0.000 1.193 166 N HN 0.612 nan 8.380 nan 0.000 0.487 167 I N 3.542 123.851 120.570 -0.434 0.000 2.621 167 I HA 0.104 4.272 4.170 -0.004 0.000 0.276 167 I C 1.048 176.894 176.117 -0.451 0.000 1.118 167 I CA -0.264 60.636 61.300 -0.667 0.000 1.159 167 I CB 1.580 39.064 38.000 -0.860 0.000 1.357 167 I HN 0.530 nan 8.210 nan 0.000 0.513 168 Q N 3.945 123.516 119.800 -0.381 0.000 2.373 168 Q HA 0.048 4.385 4.340 -0.004 0.000 0.210 168 Q C -0.391 175.441 176.000 -0.280 0.000 0.913 168 Q CA 0.832 56.482 55.803 -0.255 0.000 0.911 168 Q CB 0.596 29.230 28.738 -0.174 0.000 1.040 168 Q HN 0.828 nan 8.270 nan 0.000 0.521 169 N N -2.355 116.109 118.700 -0.393 0.000 2.367 169 N HA 0.144 4.882 4.740 -0.004 0.000 0.278 169 N C -1.111 174.329 175.510 -0.117 0.000 1.117 169 N CA -0.644 52.196 53.050 -0.350 0.000 0.867 169 N CB -0.162 38.000 38.487 -0.543 0.000 1.649 169 N HN -0.144 nan 8.380 nan 0.000 0.479 170 F N 1.116 121.301 119.950 0.391 0.000 2.669 170 F HA 0.106 4.631 4.527 -0.003 0.000 0.303 170 F C 0.833 176.943 175.800 0.517 0.000 1.341 170 F CA 0.635 58.941 58.000 0.509 0.000 1.449 170 F CB -1.163 38.072 39.000 0.392 0.000 1.146 170 F HN 0.727 nan 8.300 nan 0.000 0.530 171 H N -2.706 116.665 119.070 0.501 0.000 5.276 171 H HA 0.190 4.744 4.556 -0.004 0.000 0.086 171 H C 1.541 177.070 175.328 0.336 0.000 1.309 171 H CA -0.043 56.219 56.048 0.357 0.000 0.458 171 H CB -0.475 29.445 29.762 0.263 0.000 1.614 171 H HN -0.060 nan 8.280 nan 0.000 0.093 172 I N 0.257 120.997 120.570 0.284 0.000 2.761 172 I HA 0.171 4.339 4.170 -0.004 0.000 0.261 172 I C 1.083 177.238 176.117 0.064 0.000 1.198 172 I CA 1.074 62.486 61.300 0.187 0.000 1.482 172 I CB -0.218 37.889 38.000 0.178 0.000 1.100 172 I HN 0.250 nan 8.210 nan 0.000 0.445 173 S N -0.166 115.487 115.700 -0.078 0.000 2.701 173 S HA 0.070 4.538 4.470 -0.004 0.000 0.220 173 S C 0.198 174.542 174.600 -0.427 0.000 0.954 173 S CA 0.192 58.229 58.200 -0.272 0.000 0.936 173 S CB -0.670 62.265 63.200 -0.442 0.000 0.777 173 S HN 0.693 nan 8.310 nan 0.000 0.518 174 W N 0.784 122.030 121.300 -0.091 0.000 2.818 174 W HA 0.434 5.091 4.660 -0.004 0.000 0.403 174 W C 1.331 177.851 176.519 0.001 0.000 0.991 174 W CA -0.864 56.385 57.345 -0.161 0.000 1.925 174 W CB 0.076 29.465 29.460 -0.119 0.000 1.166 174 W HN 0.053 nan 8.180 nan 0.000 0.605 175 K N 1.243 121.755 120.400 0.186 0.000 2.487 175 K HA -0.092 4.226 4.320 -0.004 0.000 0.192 175 K C 1.005 177.701 176.600 0.160 0.000 1.027 175 K CA 1.242 57.650 56.287 0.200 0.000 1.054 175 K CB 0.163 32.756 32.500 0.155 0.000 0.824 175 K HN 0.171 nan 8.250 nan 0.000 0.510 176 D N -1.499 118.970 120.400 0.115 0.000 2.333 176 D HA 0.016 4.654 4.640 -0.004 0.000 0.208 176 D C 1.289 177.680 176.300 0.152 0.000 0.984 176 D CA 0.886 54.945 54.000 0.098 0.000 0.873 176 D CB 0.081 40.906 40.800 0.041 0.000 0.935 176 D HN 0.224 nan 8.370 nan 0.000 0.521 177 G N 0.964 109.910 108.800 0.243 0.000 2.498 177 G HA2 -0.415 3.543 3.960 -0.004 0.000 0.229 177 G HA3 -0.415 3.543 3.960 -0.004 0.000 0.229 177 G C 1.223 176.301 174.900 0.296 0.000 1.156 177 G CA 0.439 45.765 45.100 0.377 0.000 0.680 177 G HN 0.393 nan 8.290 nan 0.000 0.512 178 L N 1.197 122.518 121.223 0.164 0.000 2.051 178 L HA -0.055 4.283 4.340 -0.004 0.000 0.214 178 L C 3.183 180.120 176.870 0.112 0.000 1.076 178 L CA 2.043 56.978 54.840 0.157 0.000 0.758 178 L CB -0.945 41.197 42.059 0.137 0.000 0.890 178 L HN 0.473 nan 8.230 nan 0.000 0.433 179 G N -0.527 108.236 108.800 -0.061 0.000 2.485 179 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.221 179 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.221 179 G C 1.256 176.045 174.900 -0.186 0.000 1.115 179 G CA 0.629 45.591 45.100 -0.230 0.000 0.751 179 G HN 0.214 nan 8.290 nan 0.000 0.567 180 F N 0.561 120.696 119.950 0.309 0.000 2.128 180 F HA 0.047 4.571 4.527 -0.004 0.000 0.295 180 F C 3.000 178.851 175.800 0.085 0.000 1.100 180 F CA 0.423 58.538 58.000 0.192 0.000 1.260 180 F CB -1.058 38.053 39.000 0.185 0.000 1.009 180 F HN 0.122 nan 8.300 nan 0.000 0.476 181 C N 0.277 119.725 119.300 0.246 0.000 2.432 181 C HA -0.138 4.320 4.460 -0.004 0.000 0.277 181 C C 3.146 178.235 174.990 0.165 0.000 1.249 181 C CA 0.903 60.030 59.018 0.182 0.000 1.725 181 C CB -1.590 26.262 27.740 0.185 0.000 2.028 181 C HN 0.540 nan 8.230 nan 0.000 0.477 182 A N 0.412 123.309 122.820 0.129 0.000 1.873 182 A HA -0.231 4.087 4.320 -0.004 0.000 0.218 182 A C 2.064 179.587 177.584 -0.102 0.000 1.193 182 A CA 2.156 54.209 52.037 0.028 0.000 0.629 182 A CB -0.851 18.119 19.000 -0.051 0.000 0.826 182 A HN 0.507 nan 8.150 nan 0.000 0.447 183 L N -0.043 121.128 121.223 -0.086 0.000 2.012 183 L HA -0.166 4.171 4.340 -0.004 0.000 0.210 183 L C 2.304 179.153 176.870 -0.036 0.000 1.073 183 L CA 2.073 56.855 54.840 -0.096 0.000 0.748 183 L CB -0.409 41.708 42.059 0.096 0.000 0.891 183 L HN 0.486 nan 8.230 nan 0.000 0.431 184 I N -1.705 118.938 120.570 0.122 0.000 2.353 184 I HA -0.291 3.877 4.170 -0.004 0.000 0.248 184 I C 2.387 178.599 176.117 0.159 0.000 1.119 184 I CA 1.259 62.703 61.300 0.241 0.000 1.417 184 I CB -0.649 37.525 38.000 0.291 0.000 1.078 184 I HN 0.402 nan 8.210 nan 0.000 0.421 185 H N 1.361 120.428 119.070 -0.005 0.000 2.518 185 H HA -0.076 4.478 4.556 -0.004 0.000 0.289 185 H C 2.044 177.292 175.328 -0.133 0.000 1.051 185 H CA 0.410 56.451 56.048 -0.012 0.000 1.280 185 H CB 0.336 30.146 29.762 0.080 0.000 1.380 185 H HN 0.147 nan 8.280 nan 0.000 0.566 186 R N -0.172 120.070 120.500 -0.430 0.000 2.062 186 R HA -0.059 4.279 4.340 -0.004 0.000 0.229 186 R C 1.845 177.744 176.300 -0.670 0.000 1.128 186 R CA 1.082 56.719 56.100 -0.772 0.000 0.960 186 R CB -0.661 28.896 30.300 -1.238 0.000 0.855 186 R HN 0.598 nan 8.270 nan 0.000 0.432 187 H N -0.110 118.912 119.070 -0.081 0.000 2.406 187 H HA 0.249 4.803 4.556 -0.004 0.000 0.304 187 H C 0.328 175.685 175.328 0.049 0.000 1.042 187 H CA 0.304 56.355 56.048 0.005 0.000 1.360 187 H CB 0.408 30.252 29.762 0.137 0.000 1.448 187 H HN -0.173 nan 8.280 nan 0.000 0.553 188 R N 2.477 123.082 120.500 0.174 0.000 2.471 188 R HA 0.173 4.511 4.340 -0.004 0.000 0.292 188 R C -1.989 174.367 176.300 0.093 0.000 1.192 188 R CA -1.754 54.423 56.100 0.128 0.000 1.257 188 R CB 0.643 31.044 30.300 0.168 0.000 1.130 188 R HN 0.303 nan 8.270 nan 0.000 0.558 189 P HA -0.100 nan 4.420 nan 0.000 0.231 189 P C 0.786 178.184 177.300 0.164 0.000 1.168 189 P CA 0.751 63.905 63.100 0.089 0.000 0.779 189 P CB 0.489 32.166 31.700 -0.039 0.000 0.844 190 E N 0.736 120.975 120.200 0.064 0.000 2.427 190 E HA -0.061 4.287 4.350 -0.004 0.000 0.196 190 E C 1.829 178.401 176.600 -0.047 0.000 1.028 190 E CA 0.452 56.861 56.400 0.014 0.000 0.864 190 E CB -1.202 28.491 29.700 -0.011 0.000 0.813 190 E HN 0.297 nan 8.360 nan 0.000 0.514 191 L N -0.447 120.745 121.223 -0.051 0.000 2.156 191 L HA 0.114 4.451 4.340 -0.004 0.000 0.208 191 L C 1.121 177.893 176.870 -0.164 0.000 1.095 191 L CA 0.604 55.333 54.840 -0.184 0.000 0.770 191 L CB -0.024 41.948 42.059 -0.144 0.000 0.914 191 L HN 0.133 nan 8.230 nan 0.000 0.439 192 I N -2.158 118.336 120.570 -0.128 0.000 3.339 192 I HA 0.293 4.460 4.170 -0.004 0.000 0.318 192 I C -1.896 173.976 176.117 -0.408 0.000 1.300 192 I CA -0.790 60.388 61.300 -0.204 0.000 0.906 192 I CB 2.074 39.984 38.000 -0.150 0.000 1.317 192 I HN -0.224 nan 8.210 nan 0.000 0.492 193 D N 0.392 120.593 120.400 -0.333 0.000 2.481 193 D HA 0.240 4.878 4.640 -0.004 0.000 0.246 193 D C -0.750 175.433 176.300 -0.196 0.000 1.109 193 D CA -0.092 53.739 54.000 -0.282 0.000 0.845 193 D CB 0.851 41.575 40.800 -0.127 0.000 1.160 193 D HN 0.400 nan 8.370 nan 0.000 0.534 194 Y N 2.663 122.756 120.300 -0.346 0.000 2.490 194 Y HA 0.300 4.848 4.550 -0.004 0.000 0.281 194 Y C 1.724 177.522 175.900 -0.170 0.000 1.174 194 Y CA 0.661 58.624 58.100 -0.228 0.000 1.295 194 Y CB 0.488 38.783 38.460 -0.275 0.000 1.062 194 Y HN 0.542 nan 8.280 nan 0.000 0.522 195 G N -0.294 108.446 108.800 -0.099 0.000 2.453 195 G HA2 -0.120 3.837 3.960 -0.004 0.000 0.215 195 G HA3 -0.120 3.837 3.960 -0.004 0.000 0.215 195 G C 1.638 176.457 174.900 -0.134 0.000 1.147 195 G CA 0.244 45.268 45.100 -0.127 0.000 0.802 195 G HN 0.297 nan 8.290 nan 0.000 0.535 196 K N 0.058 120.391 120.400 -0.112 0.000 1.980 196 K HA 0.176 4.494 4.320 -0.004 0.000 0.208 196 K C 2.330 178.855 176.600 -0.125 0.000 1.043 196 K CA 0.678 56.906 56.287 -0.098 0.000 0.938 196 K CB -0.391 32.067 32.500 -0.071 0.000 0.724 196 K HN 0.152 nan 8.250 nan 0.000 0.438 197 L N 1.179 122.330 121.223 -0.120 0.000 2.353 197 L HA -0.087 4.251 4.340 -0.004 0.000 0.220 197 L C 2.588 179.353 176.870 -0.174 0.000 1.133 197 L CA 0.640 55.430 54.840 -0.083 0.000 0.798 197 L CB -0.363 41.717 42.059 0.035 0.000 0.922 197 L HN 0.223 nan 8.230 nan 0.000 0.445 198 R N 0.823 121.080 120.500 -0.406 0.000 2.127 198 R HA -0.154 4.184 4.340 -0.004 0.000 0.238 198 R C 1.444 177.619 176.300 -0.209 0.000 1.134 198 R CA 1.193 57.034 56.100 -0.431 0.000 0.975 198 R CB 0.158 30.127 30.300 -0.553 0.000 0.865 198 R HN 0.011 nan 8.270 nan 0.000 0.447 199 K N 1.248 121.554 120.400 -0.157 0.000 3.045 199 K HA 0.101 4.418 4.320 -0.004 0.000 0.211 199 K C -1.357 175.203 176.600 -0.065 0.000 1.141 199 K CA -0.146 56.083 56.287 -0.096 0.000 1.036 199 K CB 0.409 32.854 32.500 -0.091 0.000 0.851 199 K HN 0.120 nan 8.250 nan 0.000 0.462 200 D N 1.847 122.215 120.400 -0.053 0.000 2.443 200 D HA 0.070 4.707 4.640 -0.004 0.000 0.221 200 D C 0.536 176.835 176.300 -0.002 0.000 1.097 200 D CA -0.137 53.851 54.000 -0.020 0.000 0.865 200 D CB 1.338 42.132 40.800 -0.010 0.000 1.034 200 D HN 0.214 nan 8.370 nan 0.000 0.511 201 D N 2.226 122.627 120.400 0.001 0.000 2.077 201 D HA -0.060 4.578 4.640 -0.004 0.000 0.193 201 D C -1.270 175.049 176.300 0.031 0.000 0.989 201 D CA 0.569 54.576 54.000 0.012 0.000 0.831 201 D CB -0.993 39.812 40.800 0.008 0.000 0.979 201 D HN 0.370 nan 8.370 nan 0.000 0.449 202 P HA 0.060 nan 4.420 nan 0.000 0.267 202 P C 0.821 178.163 177.300 0.069 0.000 1.328 202 P CA -0.051 63.077 63.100 0.047 0.000 0.990 202 P CB 0.811 32.534 31.700 0.039 0.000 1.168 203 L N 3.983 125.257 121.223 0.085 0.000 1.976 203 L HA -0.257 4.080 4.340 -0.004 0.000 0.223 203 L C 2.606 179.571 176.870 0.158 0.000 1.081 203 L CA 3.065 57.980 54.840 0.124 0.000 0.784 203 L CB -1.975 40.157 42.059 0.120 0.000 0.896 203 L HN 0.374 nan 8.230 nan 0.000 0.438 204 T N -4.641 109.995 114.554 0.135 0.000 3.055 204 T HA -0.052 4.295 4.350 -0.004 0.000 0.265 204 T C 1.389 176.177 174.700 0.146 0.000 1.111 204 T CA 1.188 63.378 62.100 0.150 0.000 1.118 204 T CB -0.664 68.265 68.868 0.102 0.000 0.909 204 T HN 0.403 nan 8.240 nan 0.000 0.501 205 N N 0.793 119.558 118.700 0.108 0.000 2.398 205 N HA 0.273 5.011 4.740 -0.004 0.000 0.188 205 N C 0.597 176.153 175.510 0.075 0.000 1.122 205 N CA -0.077 53.024 53.050 0.086 0.000 0.866 205 N CB -0.225 38.297 38.487 0.059 0.000 0.970 205 N HN 0.310 nan 8.380 nan 0.000 0.462 206 L N 1.358 122.631 121.223 0.084 0.000 3.062 206 L HA 0.040 4.377 4.340 -0.004 0.000 0.264 206 L C 0.997 177.805 176.870 -0.102 0.000 1.242 206 L CA -0.087 54.770 54.840 0.028 0.000 1.072 206 L CB -0.558 41.546 42.059 0.076 0.000 1.420 206 L HN 0.271 nan 8.230 nan 0.000 0.412 207 N N 0.237 118.936 118.700 -0.002 0.000 2.348 207 N HA -0.188 4.550 4.740 -0.004 0.000 0.185 207 N C 1.944 177.349 175.510 -0.176 0.000 1.019 207 N CA 1.768 54.822 53.050 0.007 0.000 0.880 207 N CB -0.214 38.371 38.487 0.164 0.000 0.965 207 N HN 0.560 nan 8.380 nan 0.000 0.437 208 T N -0.267 114.218 114.554 -0.115 0.000 2.731 208 T HA -0.306 4.042 4.350 -0.004 0.000 0.263 208 T C 1.995 176.618 174.700 -0.128 0.000 1.033 208 T CA 1.890 63.941 62.100 -0.080 0.000 1.160 208 T CB -0.637 68.207 68.868 -0.041 0.000 0.849 208 T HN 0.303 nan 8.240 nan 0.000 0.469 209 A N 1.567 124.177 122.820 -0.350 0.000 1.873 209 A HA 0.218 4.536 4.320 -0.004 0.000 0.215 209 A C 2.015 179.527 177.584 -0.120 0.000 1.186 209 A CA 1.408 53.291 52.037 -0.257 0.000 0.616 209 A CB -0.905 17.913 19.000 -0.304 0.000 0.823 209 A HN 0.571 nan 8.150 nan 0.000 0.442 210 F N 0.159 120.268 119.950 0.265 0.000 2.604 210 F HA 0.050 4.575 4.527 -0.003 0.000 0.298 210 F C 1.726 177.665 175.800 0.231 0.000 1.131 210 F CA 0.708 58.893 58.000 0.308 0.000 1.457 210 F CB -0.870 38.237 39.000 0.179 0.000 1.095 210 F HN 0.270 nan 8.300 nan 0.000 0.574 211 D N 0.329 120.832 120.400 0.171 0.000 2.262 211 D HA -0.073 4.565 4.640 -0.004 0.000 0.212 211 D C 2.312 178.740 176.300 0.214 0.000 0.964 211 D CA 0.930 55.030 54.000 0.166 0.000 0.875 211 D CB 0.187 41.053 40.800 0.109 0.000 0.996 211 D HN 0.047 nan 8.370 nan 0.000 0.497 212 V N -0.881 119.174 119.914 0.234 0.000 2.515 212 V HA -0.018 4.100 4.120 -0.004 0.000 0.250 212 V C 2.281 178.612 176.094 0.395 0.000 1.058 212 V CA 1.460 63.976 62.300 0.360 0.000 1.064 212 V CB -1.167 30.779 31.823 0.205 0.000 0.675 212 V HN 0.160 nan 8.190 nan 0.000 0.461 213 A N -0.126 122.906 122.820 0.353 0.000 2.024 213 A HA -0.171 4.147 4.320 -0.004 0.000 0.220 213 A C 2.199 179.903 177.584 0.200 0.000 1.164 213 A CA 1.828 54.046 52.037 0.302 0.000 0.643 213 A CB -0.499 18.733 19.000 0.386 0.000 0.806 213 A HN 0.602 nan 8.150 nan 0.000 0.451 214 E N 0.464 120.790 120.200 0.210 0.000 1.987 214 E HA -0.122 4.226 4.350 -0.004 0.000 0.200 214 E C 1.478 178.129 176.600 0.084 0.000 0.990 214 E CA 1.323 57.803 56.400 0.134 0.000 0.859 214 E CB -0.279 29.497 29.700 0.126 0.000 0.805 214 E HN 0.401 nan 8.360 nan 0.000 0.499 215 K N -0.526 119.877 120.400 0.004 0.000 2.487 215 K HA 0.001 4.319 4.320 -0.004 0.000 0.192 215 K C 1.463 177.880 176.600 -0.304 0.000 1.027 215 K CA 0.369 56.550 56.287 -0.176 0.000 1.054 215 K CB -0.055 32.254 32.500 -0.318 0.000 0.824 215 K HN 0.222 nan 8.250 nan 0.000 0.510 216 Y N -1.312 119.048 120.300 0.100 0.000 2.607 216 Y HA 0.236 4.784 4.550 -0.004 0.000 0.276 216 Y C 1.393 177.386 175.900 0.154 0.000 1.117 216 Y CA 0.235 58.389 58.100 0.091 0.000 1.273 216 Y CB 0.454 38.960 38.460 0.076 0.000 1.282 216 Y HN -0.151 nan 8.280 nan 0.000 0.514 217 L N -1.360 120.060 121.223 0.328 0.000 2.642 217 L HA 0.136 4.474 4.340 -0.004 0.000 0.233 217 L C 0.277 177.282 176.870 0.225 0.000 1.077 217 L CA 0.363 55.397 54.840 0.323 0.000 0.879 217 L CB 0.421 42.612 42.059 0.220 0.000 1.151 217 L HN 0.049 nan 8.230 nan 0.000 0.495 218 D N 1.088 121.572 120.400 0.140 0.000 3.017 218 D HA -0.159 4.479 4.640 -0.004 0.000 0.220 218 D C -0.140 176.165 176.300 0.007 0.000 1.141 218 D CA 0.391 54.425 54.000 0.057 0.000 0.848 218 D CB -0.360 40.458 40.800 0.030 0.000 1.102 218 D HN 0.011 nan 8.370 nan 0.000 0.427 219 I N 2.151 122.711 120.570 -0.016 0.000 2.379 219 I HA 0.210 4.378 4.170 -0.004 0.000 0.290 219 I C -1.552 174.594 176.117 0.047 0.000 1.063 219 I CA -1.469 59.778 61.300 -0.088 0.000 1.351 219 I CB 0.322 38.067 38.000 -0.425 0.000 1.410 219 I HN -0.071 nan 8.210 nan 0.000 0.505 220 P HA 0.148 nan 4.420 nan 0.000 0.275 220 P C -0.686 176.704 177.300 0.150 0.000 1.228 220 P CA -0.558 62.597 63.100 0.091 0.000 0.786 220 P CB 0.696 32.420 31.700 0.040 0.000 0.927 221 K N 3.096 123.545 120.400 0.082 0.000 2.363 221 K HA 0.192 4.509 4.320 -0.004 0.000 0.289 221 K C 0.951 177.493 176.600 -0.096 0.000 1.063 221 K CA 0.309 56.584 56.287 -0.020 0.000 0.967 221 K CB 0.156 32.656 32.500 0.000 0.000 0.987 221 K HN 0.483 nan 8.250 nan 0.000 0.473 222 M N 3.035 122.488 119.600 -0.246 0.000 2.306 222 M HA 0.195 4.673 4.480 -0.004 0.000 0.292 222 M C -0.242 175.907 176.300 -0.251 0.000 1.018 222 M CA 0.096 55.312 55.300 -0.141 0.000 1.007 222 M CB 0.476 33.099 32.600 0.039 0.000 1.510 222 M HN 0.398 nan 8.290 nan 0.000 0.537 223 L N 0.018 120.949 121.223 -0.488 0.000 2.350 223 L HA 0.579 4.917 4.340 -0.004 0.000 0.260 223 L C -0.990 175.611 176.870 -0.448 0.000 1.015 223 L CA -0.932 53.612 54.840 -0.493 0.000 0.821 223 L CB 2.264 43.881 42.059 -0.738 0.000 1.370 223 L HN -0.015 nan 8.230 nan 0.000 0.416 224 D N -0.144 120.047 120.400 -0.349 0.000 2.493 224 D HA 0.344 4.981 4.640 -0.004 0.000 0.239 224 D C 0.550 176.717 176.300 -0.222 0.000 1.049 224 D CA -0.433 53.425 54.000 -0.238 0.000 1.008 224 D CB 2.099 42.811 40.800 -0.146 0.000 1.398 224 D HN 0.576 nan 8.370 nan 0.000 0.513 225 A N 0.990 123.756 122.820 -0.090 0.000 1.940 225 A HA -0.240 4.077 4.320 -0.004 0.000 0.221 225 A C 1.455 179.032 177.584 -0.013 0.000 1.190 225 A CA 1.926 53.965 52.037 0.004 0.000 0.647 225 A CB -0.520 18.508 19.000 0.047 0.000 0.821 225 A HN 0.611 nan 8.150 nan 0.000 0.457 226 E N 0.394 120.562 120.200 -0.053 0.000 2.419 226 E HA 0.038 4.386 4.350 -0.004 0.000 0.190 226 E C 0.147 176.691 176.600 -0.094 0.000 1.040 226 E CA 0.924 57.292 56.400 -0.053 0.000 0.900 226 E CB -0.404 29.261 29.700 -0.058 0.000 1.054 226 E HN 0.801 nan 8.360 nan 0.000 0.462 227 D N -0.322 120.004 120.400 -0.123 0.000 2.929 227 D HA -0.007 4.631 4.640 -0.004 0.000 0.291 227 D C 1.796 178.058 176.300 -0.065 0.000 1.086 227 D CA -0.370 53.553 54.000 -0.128 0.000 0.971 227 D CB -0.565 40.128 40.800 -0.179 0.000 1.275 227 D HN 0.055 nan 8.370 nan 0.000 0.469 228 I N 0.894 121.377 120.570 -0.146 0.000 2.335 228 I HA -0.165 4.003 4.170 -0.004 0.000 0.251 228 I C 1.495 177.733 176.117 0.203 0.000 1.129 228 I CA 1.356 62.569 61.300 -0.144 0.000 1.402 228 I CB 0.101 37.703 38.000 -0.664 0.000 1.069 228 I HN 0.116 nan 8.210 nan 0.000 0.424 229 V N -0.997 119.046 119.914 0.214 0.000 3.219 229 V HA 0.323 4.441 4.120 -0.004 0.000 0.240 229 V C 2.193 178.396 176.094 0.181 0.000 1.222 229 V CA 0.806 63.290 62.300 0.307 0.000 1.181 229 V CB -0.379 31.647 31.823 0.339 0.000 0.941 229 V HN 0.372 nan 8.190 nan 0.000 0.471 230 G N -0.264 108.597 108.800 0.101 0.000 2.453 230 G HA2 -0.075 3.882 3.960 -0.004 0.000 0.215 230 G HA3 -0.075 3.882 3.960 -0.004 0.000 0.215 230 G C 0.974 175.896 174.900 0.038 0.000 1.147 230 G CA 1.180 46.317 45.100 0.062 0.000 0.802 230 G HN 0.427 nan 8.290 nan 0.000 0.535 231 T N -0.245 114.316 114.554 0.011 0.000 2.868 231 T HA 0.484 4.831 4.350 -0.004 0.000 0.292 231 T C 1.536 176.281 174.700 0.075 0.000 1.028 231 T CA 0.323 62.413 62.100 -0.016 0.000 1.059 231 T CB 1.439 70.220 68.868 -0.146 0.000 0.991 231 T HN 0.153 nan 8.240 nan 0.000 0.531 232 A N 3.897 126.783 122.820 0.111 0.000 2.132 232 A HA 0.286 4.603 4.320 -0.004 0.000 0.213 232 A C 1.146 178.852 177.584 0.202 0.000 1.154 232 A CA 0.413 52.539 52.037 0.148 0.000 0.753 232 A CB 0.088 19.170 19.000 0.136 0.000 0.826 232 A HN 0.742 nan 8.150 nan 0.000 0.469 233 R N 0.424 121.103 120.500 0.297 0.000 2.412 233 R HA 0.355 4.692 4.340 -0.004 0.000 0.304 233 R C -3.079 173.434 176.300 0.355 0.000 1.066 233 R CA -1.747 54.550 56.100 0.329 0.000 0.923 233 R CB 1.564 32.060 30.300 0.328 0.000 1.156 233 R HN 0.151 nan 8.270 nan 0.000 0.513 234 P HA 0.044 nan 4.420 nan 0.000 0.277 234 P C -0.887 176.568 177.300 0.259 0.000 1.271 234 P CA -0.430 62.806 63.100 0.227 0.000 0.795 234 P CB 0.765 32.615 31.700 0.251 0.000 1.101 235 D N 0.623 121.141 120.400 0.197 0.000 2.280 235 D HA 0.009 4.647 4.640 -0.004 0.000 0.236 235 D C 0.917 177.326 176.300 0.182 0.000 1.082 235 D CA -0.255 53.843 54.000 0.164 0.000 0.834 235 D CB 0.978 41.832 40.800 0.091 0.000 1.100 235 D HN 0.281 nan 8.370 nan 0.000 0.486 236 E N 3.860 124.142 120.200 0.137 0.000 2.070 236 E HA -0.214 4.133 4.350 -0.004 0.000 0.197 236 E C 1.117 177.796 176.600 0.130 0.000 1.004 236 E CA 1.452 57.976 56.400 0.208 0.000 0.805 236 E CB 0.346 30.080 29.700 0.057 0.000 0.744 236 E HN 0.533 nan 8.360 nan 0.000 0.451 237 K N -0.030 120.337 120.400 -0.054 0.000 1.973 237 K HA -0.051 4.267 4.320 -0.004 0.000 0.210 237 K C 2.324 179.019 176.600 0.159 0.000 1.045 237 K CA 0.985 57.145 56.287 -0.211 0.000 0.937 237 K CB -0.398 31.677 32.500 -0.707 0.000 0.721 237 K HN 0.100 nan 8.250 nan 0.000 0.438 238 A N 2.118 125.018 122.820 0.134 0.000 1.896 238 A HA -0.245 4.073 4.320 -0.004 0.000 0.220 238 A C 2.225 179.936 177.584 0.212 0.000 1.206 238 A CA 1.895 54.042 52.037 0.184 0.000 0.647 238 A CB -0.994 18.041 19.000 0.058 0.000 0.828 238 A HN 0.251 nan 8.150 nan 0.000 0.455 239 I N -1.506 119.178 120.570 0.188 0.000 2.113 239 I HA -0.314 3.853 4.170 -0.004 0.000 0.238 239 I C 2.744 179.017 176.117 0.260 0.000 1.070 239 I CA 2.076 63.489 61.300 0.189 0.000 1.332 239 I CB -0.461 37.626 38.000 0.145 0.000 1.044 239 I HN 0.506 nan 8.210 nan 0.000 0.402 240 M N 0.981 120.709 119.600 0.213 0.000 2.110 240 M HA -0.258 4.220 4.480 -0.004 0.000 0.257 240 M C 2.098 178.484 176.300 0.142 0.000 1.071 240 M CA 2.739 57.992 55.300 -0.078 0.000 1.096 240 M CB -0.355 31.921 32.600 -0.539 0.000 1.300 240 M HN 0.391 nan 8.290 nan 0.000 0.411 241 T N -2.398 112.321 114.554 0.275 0.000 3.317 241 T HA -0.049 4.299 4.350 -0.004 0.000 0.250 241 T C 0.768 175.699 174.700 0.385 0.000 1.106 241 T CA 0.226 62.469 62.100 0.238 0.000 0.986 241 T CB -0.436 68.435 68.868 0.005 0.000 1.010 241 T HN 0.601 nan 8.240 nan 0.000 0.560 242 Y N 1.760 122.211 120.300 0.251 0.000 2.472 242 Y HA 0.241 4.789 4.550 -0.004 0.000 0.288 242 Y C 2.118 178.264 175.900 0.410 0.000 1.154 242 Y CA 0.385 58.650 58.100 0.274 0.000 1.238 242 Y CB -0.207 38.360 38.460 0.178 0.000 1.287 242 Y HN 0.097 nan 8.280 nan 0.000 0.524 243 V N -0.061 119.947 119.914 0.157 0.000 2.594 243 V HA -0.167 3.951 4.120 -0.004 0.000 0.253 243 V C 2.210 178.580 176.094 0.459 0.000 1.069 243 V CA 2.133 64.531 62.300 0.162 0.000 1.082 243 V CB -1.736 29.969 31.823 -0.197 0.000 0.680 243 V HN 0.532 nan 8.190 nan 0.000 0.469 244 S N 0.566 116.491 115.700 0.376 0.000 2.447 244 S HA -0.147 4.321 4.470 -0.004 0.000 0.233 244 S C 1.924 176.599 174.600 0.126 0.000 1.006 244 S CA 1.473 59.809 58.200 0.227 0.000 0.957 244 S CB -0.701 62.607 63.200 0.181 0.000 0.773 244 S HN 0.618 nan 8.310 nan 0.000 0.507 245 S N 1.283 117.098 115.700 0.191 0.000 2.406 245 S HA 0.149 4.617 4.470 -0.004 0.000 0.228 245 S C 1.191 175.786 174.600 -0.009 0.000 1.020 245 S CA 0.879 59.145 58.200 0.110 0.000 0.965 245 S CB -0.582 62.676 63.200 0.096 0.000 0.798 245 S HN 0.639 nan 8.310 nan 0.000 0.488 246 F N 0.393 120.337 119.950 -0.009 0.000 2.333 246 F HA -0.084 4.440 4.527 -0.004 0.000 0.300 246 F C 2.146 177.856 175.800 -0.150 0.000 1.083 246 F CA 0.585 58.637 58.000 0.087 0.000 1.395 246 F CB -0.553 38.657 39.000 0.350 0.000 1.056 246 F HN 0.192 nan 8.300 nan 0.000 0.529 247 Y N 1.029 120.849 120.300 -0.800 0.000 2.181 247 Y HA -0.311 4.237 4.550 -0.004 0.000 0.284 247 Y C 2.353 177.631 175.900 -1.038 0.000 1.179 247 Y CA 1.846 58.912 58.100 -1.723 0.000 1.179 247 Y CB -0.805 36.712 38.460 -1.573 0.000 0.973 247 Y HN 0.203 nan 8.280 nan 0.000 0.519 248 H N -1.660 117.229 119.070 -0.302 0.000 2.582 248 H HA 0.409 4.963 4.556 -0.004 0.000 0.269 248 H C 2.166 177.474 175.328 -0.033 0.000 0.962 248 H CA 0.757 56.658 56.048 -0.245 0.000 1.230 248 H CB -0.260 29.352 29.762 -0.250 0.000 1.445 248 H HN 0.301 nan 8.280 nan 0.000 0.528 249 A N 1.192 124.087 122.820 0.125 0.000 1.888 249 A HA -0.379 3.939 4.320 -0.004 0.000 0.344 249 A C 1.350 179.085 177.584 0.252 0.000 1.767 249 A CA 2.415 54.590 52.037 0.229 0.000 1.063 249 A CB -1.910 17.277 19.000 0.312 0.000 1.470 249 A HN 0.469 nan 8.150 nan 0.000 0.706 250 F N -0.152 119.848 119.950 0.082 0.000 2.876 250 F HA 0.425 4.949 4.527 -0.004 0.000 0.344 250 F C 0.748 176.568 175.800 0.032 0.000 1.029 250 F CA 0.981 59.016 58.000 0.058 0.000 1.154 250 F CB 0.713 39.761 39.000 0.080 0.000 1.040 250 F HN 0.184 nan 8.300 nan 0.000 0.576 251 S N 1.886 117.660 115.700 0.124 0.000 2.701 251 S HA 0.370 4.837 4.470 -0.004 0.000 0.317 251 S C 0.595 175.148 174.600 -0.079 0.000 1.149 251 S CA -0.079 58.137 58.200 0.027 0.000 1.052 251 S CB 0.040 63.285 63.200 0.075 0.000 1.257 251 S HN 0.428 nan 8.310 nan 0.000 0.532 252 G N 2.814 111.512 108.800 -0.170 0.000 2.690 252 G HA2 0.393 4.351 3.960 -0.004 0.000 0.294 252 G HA3 0.393 4.351 3.960 -0.004 0.000 0.294 252 G C 0.338 175.138 174.900 -0.167 0.000 0.793 252 G CA -0.601 44.386 45.100 -0.188 0.000 1.818 252 G HN 0.839 nan 8.290 nan 0.000 0.515 253 A N 3.526 126.228 122.820 -0.196 0.000 2.473 253 A HA 0.431 4.749 4.320 -0.004 0.000 0.282 253 A C 0.500 177.984 177.584 -0.167 0.000 1.163 253 A CA -0.011 51.919 52.037 -0.178 0.000 0.827 253 A CB 0.217 19.088 19.000 -0.215 0.000 1.098 253 A HN 0.580 nan 8.150 nan 0.000 0.515 254 Q N 1.616 121.346 119.800 -0.116 0.000 2.348 254 Q HA 0.700 5.038 4.340 -0.004 0.000 0.271 254 Q C -0.657 175.303 176.000 -0.068 0.000 1.067 254 Q CA -0.254 55.495 55.803 -0.091 0.000 0.839 254 Q CB 2.419 31.110 28.738 -0.079 0.000 1.354 254 Q HN 0.784 nan 8.270 nan 0.000 0.447 255 K N -0.291 120.078 120.400 -0.052 0.000 2.571 255 K HA 0.872 5.189 4.320 -0.004 0.000 0.289 255 K C -1.728 174.857 176.600 -0.025 0.000 1.028 255 K CA -0.643 55.622 56.287 -0.036 0.000 0.895 255 K CB 2.262 34.741 32.500 -0.035 0.000 1.534 255 K HN 0.675 nan 8.250 nan 0.000 0.421 256 A N 0.814 123.624 122.820 -0.017 0.000 2.604 256 A HA 0.551 4.869 4.320 -0.004 0.000 0.295 256 A C -1.835 175.745 177.584 -0.005 0.000 1.067 256 A CA -0.727 51.304 52.037 -0.009 0.000 0.683 256 A CB 1.559 20.553 19.000 -0.010 0.000 1.281 256 A HN 0.455 nan 8.150 nan 0.000 0.407 257 E N 1.858 122.058 120.200 -0.000 0.000 2.183 257 E HA 0.298 4.645 4.350 -0.004 0.000 0.250 257 E C -0.912 175.689 176.600 0.003 0.000 0.901 257 E CA -0.319 56.082 56.400 0.002 0.000 0.741 257 E CB 1.226 30.929 29.700 0.005 0.000 1.182 257 E HN 0.508 nan 8.360 nan 0.000 0.425 258 T N 1.675 116.230 114.554 0.001 0.000 3.781 258 T HA 0.298 4.646 4.350 -0.004 0.000 0.286 258 T C 0.439 175.141 174.700 0.003 0.000 1.277 258 T CA -0.339 61.762 62.100 0.002 0.000 1.136 258 T CB -0.115 68.753 68.868 -0.000 0.000 1.202 258 T HN 0.348 nan 8.240 nan 0.000 0.884 259 A N 2.096 124.918 122.820 0.005 0.000 2.450 259 A HA 0.614 4.931 4.320 -0.004 0.000 0.255 259 A C 0.961 178.547 177.584 0.004 0.000 1.096 259 A CA -0.695 51.344 52.037 0.003 0.000 0.778 259 A CB 0.113 19.115 19.000 0.004 0.000 1.031 259 A HN 0.806 nan 8.150 nan 0.000 0.494 260 A N 4.312 127.132 122.820 0.001 0.000 3.290 260 A HA 0.318 4.635 4.320 -0.004 0.000 0.297 260 A C 0.366 177.949 177.584 -0.001 0.000 1.285 260 A CA -0.748 51.289 52.037 0.001 0.000 1.060 260 A CB -0.709 18.291 19.000 -0.001 0.000 1.114 260 A HN 0.861 nan 8.150 nan 0.000 0.601 261 N N 1.601 120.301 118.700 -0.000 0.000 1.830 261 N HA -0.113 4.625 4.740 -0.004 0.000 0.322 261 N C 0.183 175.690 175.510 -0.004 0.000 1.272 261 N CA 1.246 54.294 53.050 -0.003 0.000 0.789 261 N CB 0.261 38.750 38.487 0.004 0.000 1.014 261 N HN 0.650 nan 8.380 nan 0.000 0.502 262 R N 0.558 121.053 120.500 -0.009 0.000 2.781 262 R HA 0.699 5.037 4.340 -0.004 0.000 0.268 262 R C -1.125 175.167 176.300 -0.014 0.000 1.047 262 R CA -0.875 55.219 56.100 -0.009 0.000 0.925 262 R CB 1.271 31.566 30.300 -0.009 0.000 1.246 262 R HN 0.442 nan 8.270 nan 0.000 0.456 263 I N -0.166 120.396 120.570 -0.014 0.000 2.828 263 I HA 0.249 4.417 4.170 -0.004 0.000 0.295 263 I C -1.241 174.869 176.117 -0.012 0.000 1.459 263 I CA -0.378 60.915 61.300 -0.012 0.000 1.015 263 I CB 1.951 39.944 38.000 -0.012 0.000 1.345 263 I HN 0.900 nan 8.210 nan 0.000 0.449 264 C N 3.269 122.563 119.300 -0.010 0.000 4.666 264 C HA 0.024 4.482 4.460 -0.004 0.000 0.300 264 C C -0.474 174.512 174.990 -0.008 0.000 1.211 264 C CA 0.261 59.275 59.018 -0.008 0.000 2.258 264 C CB -2.767 24.970 27.740 -0.006 0.000 1.203 264 C HN 1.169 nan 8.230 nan 0.000 0.751 265 K N 0.427 120.822 120.400 -0.009 0.000 2.579 265 K HA 0.614 4.932 4.320 -0.004 0.000 0.257 265 K C -0.702 175.893 176.600 -0.009 0.000 0.950 265 K CA 0.038 56.320 56.287 -0.008 0.000 0.862 265 K CB 2.014 34.509 32.500 -0.008 0.000 1.317 265 K HN 1.445 nan 8.250 nan 0.000 0.436 266 V N 2.077 121.986 119.914 -0.009 0.000 2.524 266 V HA 0.540 4.658 4.120 -0.004 0.000 0.297 266 V C -0.790 175.299 176.094 -0.009 0.000 1.035 266 V CA -0.849 61.446 62.300 -0.009 0.000 0.867 266 V CB 1.369 33.186 31.823 -0.009 0.000 1.004 266 V HN 0.676 nan 8.190 nan 0.000 0.426 267 L N 4.622 125.839 121.223 -0.009 0.000 2.445 267 L HA 0.847 5.184 4.340 -0.004 0.000 0.252 267 L C 0.237 177.101 176.870 -0.010 0.000 1.105 267 L CA -0.262 54.572 54.840 -0.009 0.000 0.943 267 L CB 1.328 43.382 42.059 -0.009 0.000 1.277 267 L HN 0.934 nan 8.230 nan 0.000 0.465 268 A N 1.893 124.707 122.820 -0.010 0.000 2.876 268 A HA 0.534 4.852 4.320 -0.004 0.000 0.309 268 A C -0.364 177.214 177.584 -0.010 0.000 1.168 268 A CA -0.198 51.833 52.037 -0.010 0.000 0.762 268 A CB 1.378 20.372 19.000 -0.011 0.000 1.262 268 A HN 0.327 nan 8.150 nan 0.000 0.435 269 V N 1.615 121.523 119.914 -0.011 0.000 3.658 269 V HA 0.255 4.372 4.120 -0.004 0.000 0.197 269 V C -0.315 175.772 176.094 -0.012 0.000 1.295 269 V CA 0.943 63.236 62.300 -0.011 0.000 1.298 269 V CB -0.023 31.793 31.823 -0.011 0.000 1.347 269 V HN 0.907 nan 8.190 nan 0.000 0.548 270 N N 1.892 120.584 118.700 -0.014 0.000 2.621 270 N HA -0.143 4.595 4.740 -0.004 0.000 0.269 270 N C 0.157 175.657 175.510 -0.017 0.000 1.154 270 N CA 1.099 54.139 53.050 -0.016 0.000 0.696 270 N CB -0.963 37.515 38.487 -0.014 0.000 0.878 270 N HN 0.679 nan 8.380 nan 0.000 0.550 271 Q N -0.066 119.723 119.800 -0.019 0.000 2.452 271 Q HA 0.005 4.342 4.340 -0.004 0.000 0.190 271 Q C 1.821 177.807 176.000 -0.023 0.000 0.710 271 Q CA 0.485 56.276 55.803 -0.020 0.000 0.917 271 Q CB -0.095 28.633 28.738 -0.016 0.000 1.282 271 Q HN 0.559 nan 8.270 nan 0.000 0.447 272 E N 1.173 121.361 120.200 -0.020 0.000 2.150 272 E HA -0.147 4.201 4.350 -0.004 0.000 0.193 272 E C 1.302 177.887 176.600 -0.025 0.000 0.985 272 E CA 1.095 57.483 56.400 -0.020 0.000 0.814 272 E CB -0.448 29.243 29.700 -0.015 0.000 0.752 272 E HN 0.276 nan 8.360 nan 0.000 0.466 273 N N 0.828 119.512 118.700 -0.027 0.000 2.166 273 N HA -0.140 4.597 4.740 -0.004 0.000 0.186 273 N C 1.446 176.923 175.510 -0.056 0.000 1.019 273 N CA 1.157 54.188 53.050 -0.031 0.000 0.856 273 N CB 0.179 38.653 38.487 -0.023 0.000 0.993 273 N HN 0.147 nan 8.380 nan 0.000 0.426 274 E N 0.902 121.067 120.200 -0.058 0.000 2.077 274 E HA -0.192 4.155 4.350 -0.004 0.000 0.193 274 E C 1.856 178.402 176.600 -0.090 0.000 0.989 274 E CA 0.717 57.068 56.400 -0.082 0.000 0.800 274 E CB -0.502 29.161 29.700 -0.060 0.000 0.746 274 E HN 0.470 nan 8.360 nan 0.000 0.452 275 Q N 0.534 120.298 119.800 -0.059 0.000 2.020 275 Q HA -0.113 4.225 4.340 -0.004 0.000 0.202 275 Q C 2.246 178.220 176.000 -0.045 0.000 0.982 275 Q CA 1.026 56.800 55.803 -0.048 0.000 0.838 275 Q CB -0.121 28.598 28.738 -0.031 0.000 0.899 275 Q HN 0.214 nan 8.270 nan 0.000 0.423 276 L N 0.449 121.651 121.223 -0.035 0.000 2.362 276 L HA -0.086 4.252 4.340 -0.004 0.000 0.219 276 L C 2.448 179.306 176.870 -0.021 0.000 1.134 276 L CA 1.039 55.870 54.840 -0.014 0.000 0.807 276 L CB -0.588 41.471 42.059 -0.000 0.000 0.927 276 L HN 0.301 nan 8.230 nan 0.000 0.447 277 M N -0.707 118.828 119.600 -0.108 0.000 2.099 277 M HA -0.201 4.277 4.480 -0.004 0.000 0.262 277 M C 2.325 178.474 176.300 -0.252 0.000 1.067 277 M CA 1.708 56.821 55.300 -0.311 0.000 1.124 277 M CB -0.216 32.054 32.600 -0.550 0.000 1.353 277 M HN 0.277 nan 8.290 nan 0.000 0.410 278 E N 0.669 120.775 120.200 -0.156 0.000 2.097 278 E HA -0.303 4.045 4.350 -0.004 0.000 0.196 278 E C 1.302 177.893 176.600 -0.014 0.000 1.000 278 E CA 2.290 58.641 56.400 -0.082 0.000 0.804 278 E CB -0.504 29.156 29.700 -0.067 0.000 0.740 278 E HN 0.576 nan 8.360 nan 0.000 0.454 279 D N -0.855 119.549 120.400 0.007 0.000 2.228 279 D HA -0.173 4.465 4.640 -0.004 0.000 0.203 279 D C 1.674 178.018 176.300 0.073 0.000 0.988 279 D CA 0.998 55.017 54.000 0.031 0.000 0.864 279 D CB -0.320 40.498 40.800 0.031 0.000 0.928 279 D HN 0.322 nan 8.370 nan 0.000 0.469 280 Y N 1.193 121.513 120.300 0.034 0.000 2.109 280 Y HA -0.171 4.380 4.550 0.000 0.000 0.285 280 Y C 2.209 178.159 175.900 0.084 0.000 1.131 280 Y CA 1.486 59.654 58.100 0.113 0.000 1.121 280 Y CB 0.004 38.618 38.460 0.257 0.000 0.987 280 Y HN -0.154 nan 8.280 nan 0.000 0.495 281 E N 0.841 121.147 120.200 0.177 0.000 2.058 281 E HA -0.251 4.097 4.350 -0.004 0.000 0.194 281 E C 2.168 178.759 176.600 -0.016 0.000 0.997 281 E CA 1.405 57.858 56.400 0.088 0.000 0.801 281 E CB -0.434 29.326 29.700 0.099 0.000 0.746 281 E HN 0.486 nan 8.360 nan 0.000 0.450 282 K N 0.584 120.975 120.400 -0.016 0.000 1.988 282 K HA -0.226 4.092 4.320 -0.004 0.000 0.221 282 K C 2.296 178.867 176.600 -0.048 0.000 1.053 282 K CA 1.765 58.036 56.287 -0.027 0.000 0.959 282 K CB -0.428 32.060 32.500 -0.020 0.000 0.728 282 K HN 0.053 nan 8.250 nan 0.000 0.447 283 L N 0.992 122.175 121.223 -0.066 0.000 2.083 283 L HA -0.063 4.274 4.340 -0.004 0.000 0.209 283 L C 2.308 179.116 176.870 -0.104 0.000 1.083 283 L CA 2.027 56.822 54.840 -0.075 0.000 0.752 283 L CB -0.667 41.350 42.059 -0.069 0.000 0.899 283 L HN 0.370 nan 8.230 nan 0.000 0.433 284 A N -1.984 120.723 122.820 -0.188 0.000 2.019 284 A HA -0.184 4.134 4.320 -0.004 0.000 0.219 284 A C 2.461 179.999 177.584 -0.077 0.000 1.164 284 A CA 1.821 53.740 52.037 -0.196 0.000 0.644 284 A CB -0.758 18.004 19.000 -0.396 0.000 0.805 284 A HN 0.467 nan 8.150 nan 0.000 0.449 285 S N -0.919 114.751 115.700 -0.050 0.000 2.453 285 S HA -0.086 4.382 4.470 -0.004 0.000 0.231 285 S C 1.651 176.262 174.600 0.018 0.000 1.005 285 S CA 1.174 59.370 58.200 -0.006 0.000 0.949 285 S CB -0.271 62.928 63.200 -0.001 0.000 0.774 285 S HN 0.772 nan 8.310 nan 0.000 0.510 286 D N 0.985 121.391 120.400 0.010 0.000 2.084 286 D HA -0.067 4.571 4.640 -0.004 0.000 0.199 286 D C 1.928 178.286 176.300 0.097 0.000 0.981 286 D CA 0.821 54.842 54.000 0.036 0.000 0.841 286 D CB -0.248 40.547 40.800 -0.009 0.000 0.997 286 D HN 0.191 nan 8.370 nan 0.000 0.454 287 L N 0.257 121.524 121.223 0.074 0.000 2.042 287 L HA -0.050 4.288 4.340 -0.004 0.000 0.210 287 L C 2.067 179.054 176.870 0.195 0.000 1.076 287 L CA 1.589 56.516 54.840 0.145 0.000 0.749 287 L CB -0.489 41.606 42.059 0.060 0.000 0.893 287 L HN 0.236 nan 8.230 nan 0.000 0.432 288 L N -0.970 120.320 121.223 0.111 0.000 2.240 288 L HA -0.075 4.263 4.340 -0.004 0.000 0.211 288 L C 2.515 179.443 176.870 0.097 0.000 1.106 288 L CA 0.610 55.510 54.840 0.101 0.000 0.793 288 L CB -0.678 41.415 42.059 0.058 0.000 0.927 288 L HN 0.365 nan 8.230 nan 0.000 0.446 289 E N 0.438 120.700 120.200 0.104 0.000 2.001 289 E HA -0.270 4.078 4.350 -0.004 0.000 0.193 289 E C 2.004 178.681 176.600 0.129 0.000 0.994 289 E CA 1.613 58.071 56.400 0.097 0.000 0.815 289 E CB -0.369 29.386 29.700 0.092 0.000 0.770 289 E HN 0.441 nan 8.360 nan 0.000 0.453 290 W N 2.840 124.150 121.300 0.017 0.000 2.317 290 W HA -0.227 4.430 4.660 -0.005 0.000 0.318 290 W C 2.362 178.904 176.519 0.038 0.000 1.227 290 W CA 3.099 60.455 57.345 0.019 0.000 1.269 290 W CB -0.623 28.852 29.460 0.025 0.000 1.155 290 W HN 0.267 nan 8.180 nan 0.000 0.484 291 I N -0.722 119.888 120.570 0.066 0.000 2.756 291 I HA -0.053 4.114 4.170 -0.004 0.000 0.262 291 I C 2.123 178.154 176.117 -0.143 0.000 1.225 291 I CA 1.573 62.796 61.300 -0.129 0.000 1.472 291 I CB -0.676 37.419 38.000 0.158 0.000 1.094 291 I HN 0.033 nan 8.210 nan 0.000 0.454 292 R N 0.685 121.142 120.500 -0.071 0.000 2.362 292 R HA 0.194 4.531 4.340 -0.004 0.000 0.227 292 R C 2.236 178.484 176.300 -0.086 0.000 0.905 292 R CA -0.043 56.023 56.100 -0.058 0.000 1.067 292 R CB 0.131 30.430 30.300 -0.001 0.000 1.078 292 R HN 0.326 nan 8.270 nan 0.000 0.516 293 R N -1.148 119.265 120.500 -0.145 0.000 2.087 293 R HA 0.043 4.381 4.340 -0.004 0.000 0.216 293 R C 1.295 177.455 176.300 -0.233 0.000 1.114 293 R CA 1.402 57.404 56.100 -0.164 0.000 1.002 293 R CB 0.083 30.285 30.300 -0.163 0.000 0.903 293 R HN 0.085 nan 8.270 nan 0.000 0.445 294 T N 1.803 116.113 114.554 -0.406 0.000 2.746 294 T HA -0.095 4.253 4.350 -0.004 0.000 0.267 294 T C 1.829 176.373 174.700 -0.260 0.000 1.039 294 T CA 1.371 63.190 62.100 -0.469 0.000 1.142 294 T CB -0.184 68.161 68.868 -0.871 0.000 0.866 294 T HN 0.168 nan 8.240 nan 0.000 0.444 295 I N 1.794 122.240 120.570 -0.207 0.000 2.141 295 I HA -0.251 3.917 4.170 -0.004 0.000 0.243 295 I C -0.529 175.528 176.117 -0.100 0.000 1.035 295 I CA 1.676 62.894 61.300 -0.136 0.000 1.302 295 I CB -1.530 36.405 38.000 -0.108 0.000 1.006 295 I HN 0.280 nan 8.210 nan 0.000 0.413 296 P HA -0.189 nan 4.420 nan 0.000 0.223 296 P C 1.329 178.582 177.300 -0.077 0.000 1.151 296 P CA 1.329 64.384 63.100 -0.075 0.000 0.787 296 P CB -0.236 31.430 31.700 -0.056 0.000 0.788 297 W N 0.675 121.831 121.300 -0.241 0.000 2.519 297 W HA 0.018 4.675 4.660 -0.004 0.000 0.266 297 W C 1.933 178.209 176.519 -0.406 0.000 1.253 297 W CA 0.995 58.164 57.345 -0.293 0.000 1.274 297 W CB -0.349 28.911 29.460 -0.334 0.000 1.114 297 W HN -0.200 nan 8.180 nan 0.000 0.596 298 L N -0.869 120.239 121.223 -0.191 0.000 2.357 298 L HA 0.030 4.368 4.340 -0.004 0.000 0.211 298 L C 2.283 179.064 176.870 -0.148 0.000 1.075 298 L CA 0.538 55.220 54.840 -0.264 0.000 0.830 298 L CB -0.650 41.346 42.059 -0.107 0.000 0.996 298 L HN -0.213 nan 8.230 nan 0.000 0.467 299 E N 0.404 120.526 120.200 -0.130 0.000 2.158 299 E HA -0.140 4.208 4.350 -0.004 0.000 0.191 299 E C 1.458 177.958 176.600 -0.167 0.000 0.982 299 E CA 0.509 56.843 56.400 -0.111 0.000 0.823 299 E CB -0.166 29.474 29.700 -0.099 0.000 0.766 299 E HN 0.366 nan 8.360 nan 0.000 0.468 300 N N 1.440 120.006 118.700 -0.223 0.000 2.053 300 N HA -0.253 4.485 4.740 -0.004 0.000 0.200 300 N C -0.481 174.767 175.510 -0.436 0.000 1.041 300 N CA 1.833 54.706 53.050 -0.294 0.000 0.882 300 N CB -0.050 38.237 38.487 -0.334 0.000 1.080 300 N HN -0.013 nan 8.380 nan 0.000 0.481 301 R N -1.386 118.713 120.500 -0.668 0.000 2.717 301 R HA -0.102 4.236 4.340 -0.004 0.000 0.298 301 R C -1.461 173.992 176.300 -1.411 0.000 0.971 301 R CA 0.404 55.630 56.100 -1.457 0.000 0.773 301 R CB -2.065 27.593 30.300 -1.070 0.000 2.073 301 R HN 0.401 nan 8.270 nan 0.000 0.494 302 A N 3.204 125.261 122.820 -1.272 0.000 2.408 302 A HA 0.629 4.947 4.320 -0.004 0.000 0.295 302 A C -2.422 175.167 177.584 0.009 0.000 1.040 302 A CA -1.509 50.267 52.037 -0.434 0.000 0.707 302 A CB 1.318 20.145 19.000 -0.288 0.000 1.235 302 A HN 0.222 nan 8.150 nan 0.000 0.418 303 P HA 0.149 nan 4.420 nan 0.000 0.269 303 P C -0.128 177.237 177.300 0.108 0.000 1.263 303 P CA 0.289 63.527 63.100 0.229 0.000 0.813 303 P CB 0.892 32.690 31.700 0.164 0.000 0.868 304 E N 2.849 123.116 120.200 0.112 0.000 2.855 304 E HA 0.089 4.437 4.350 -0.004 0.000 0.259 304 E C 1.168 177.784 176.600 0.026 0.000 1.390 304 E CA -0.409 56.022 56.400 0.052 0.000 1.069 304 E CB 0.684 30.419 29.700 0.059 0.000 1.172 304 E HN 0.337 nan 8.360 nan 0.000 0.668 305 N N -0.117 118.579 118.700 -0.007 0.000 2.084 305 N HA -0.080 4.658 4.740 -0.004 0.000 0.188 305 N C 0.702 176.184 175.510 -0.047 0.000 1.078 305 N CA 1.413 54.434 53.050 -0.048 0.000 0.877 305 N CB -0.842 37.594 38.487 -0.085 0.000 1.051 305 N HN 0.549 nan 8.380 nan 0.000 0.440 306 T N -0.635 113.886 114.554 -0.054 0.000 2.766 306 T HA 0.068 4.416 4.350 -0.004 0.000 0.295 306 T C 1.485 176.188 174.700 0.004 0.000 1.024 306 T CA -0.434 61.650 62.100 -0.027 0.000 1.018 306 T CB 0.858 69.710 68.868 -0.027 0.000 1.002 306 T HN 0.152 nan 8.240 nan 0.000 0.532 307 M N 0.518 120.133 119.600 0.024 0.000 2.073 307 M HA -0.191 4.287 4.480 -0.004 0.000 0.258 307 M C 2.548 178.843 176.300 -0.008 0.000 1.070 307 M CA 2.095 57.396 55.300 0.003 0.000 1.103 307 M CB -0.655 31.957 32.600 0.019 0.000 1.321 307 M HN 0.935 nan 8.290 nan 0.000 0.405 308 Q N 0.368 120.173 119.800 0.008 0.000 2.173 308 Q HA -0.212 4.126 4.340 -0.004 0.000 0.208 308 Q C 1.633 177.643 176.000 0.017 0.000 0.989 308 Q CA 2.363 58.173 55.803 0.012 0.000 0.872 308 Q CB -0.446 28.302 28.738 0.016 0.000 0.909 308 Q HN 0.667 nan 8.270 nan 0.000 0.420 309 A N 0.135 122.964 122.820 0.015 0.000 2.014 309 A HA -0.089 4.229 4.320 -0.004 0.000 0.218 309 A C 1.958 179.566 177.584 0.039 0.000 1.163 309 A CA 1.326 53.380 52.037 0.028 0.000 0.652 309 A CB -0.336 18.677 19.000 0.021 0.000 0.808 309 A HN 0.418 nan 8.150 nan 0.000 0.449 310 M N -0.739 118.869 119.600 0.013 0.000 2.492 310 M HA 0.005 4.483 4.480 -0.004 0.000 0.262 310 M C 1.883 178.174 176.300 -0.016 0.000 1.090 310 M CA 0.882 56.172 55.300 -0.016 0.000 1.110 310 M CB -0.052 32.483 32.600 -0.107 0.000 1.407 310 M HN 0.313 nan 8.290 nan 0.000 0.470 311 Q N -0.496 119.307 119.800 0.005 0.000 2.269 311 Q HA -0.096 4.241 4.340 -0.004 0.000 0.201 311 Q C 1.928 177.971 176.000 0.071 0.000 0.946 311 Q CA 0.852 56.673 55.803 0.030 0.000 0.877 311 Q CB -0.193 28.558 28.738 0.022 0.000 0.963 311 Q HN 0.551 nan 8.270 nan 0.000 0.472 312 Q N 1.224 121.069 119.800 0.076 0.000 2.049 312 Q HA -0.146 4.192 4.340 -0.004 0.000 0.198 312 Q C 1.717 177.808 176.000 0.152 0.000 0.971 312 Q CA 1.250 57.116 55.803 0.105 0.000 0.833 312 Q CB 0.118 28.909 28.738 0.089 0.000 0.896 312 Q HN 0.013 nan 8.270 nan 0.000 0.434 313 K N 0.655 121.142 120.400 0.145 0.000 2.218 313 K HA -0.093 4.225 4.320 -0.004 0.000 0.205 313 K C 2.076 178.831 176.600 0.258 0.000 1.046 313 K CA 0.850 57.254 56.287 0.195 0.000 0.933 313 K CB -0.454 32.143 32.500 0.162 0.000 0.728 313 K HN 0.272 nan 8.250 nan 0.000 0.454 314 L N -0.177 121.161 121.223 0.191 0.000 2.095 314 L HA -0.092 4.246 4.340 -0.004 0.000 0.204 314 L C 2.048 179.089 176.870 0.284 0.000 1.080 314 L CA 0.991 55.964 54.840 0.222 0.000 0.759 314 L CB -0.223 41.900 42.059 0.107 0.000 0.914 314 L HN 0.202 nan 8.230 nan 0.000 0.439 315 E N 0.431 120.758 120.200 0.213 0.000 2.097 315 E HA -0.266 4.082 4.350 -0.004 0.000 0.196 315 E C 1.682 178.433 176.600 0.252 0.000 1.000 315 E CA 1.572 58.089 56.400 0.194 0.000 0.804 315 E CB -0.298 29.488 29.700 0.144 0.000 0.740 315 E HN 0.582 nan 8.360 nan 0.000 0.454 316 D N -0.269 120.335 120.400 0.339 0.000 2.182 316 D HA -0.168 4.470 4.640 -0.004 0.000 0.201 316 D C 1.635 178.300 176.300 0.609 0.000 0.986 316 D CA 0.601 54.877 54.000 0.461 0.000 0.847 316 D CB -0.377 40.809 40.800 0.643 0.000 0.942 316 D HN 0.154 nan 8.370 nan 0.000 0.467 317 F N 1.151 121.377 119.950 0.461 0.000 2.748 317 F HA 0.081 4.605 4.527 -0.004 0.000 0.299 317 F C 2.021 177.991 175.800 0.283 0.000 1.154 317 F CA 0.445 58.737 58.000 0.487 0.000 1.446 317 F CB 0.192 39.514 39.000 0.536 0.000 1.112 317 F HN -0.220 nan 8.300 nan 0.000 0.584 318 R N -1.057 119.559 120.500 0.193 0.000 2.195 318 R HA 0.012 4.350 4.340 -0.004 0.000 0.197 318 R C 1.677 177.924 176.300 -0.088 0.000 0.990 318 R CA 0.838 56.952 56.100 0.024 0.000 1.048 318 R CB -0.288 30.057 30.300 0.075 0.000 0.997 318 R HN 0.163 nan 8.270 nan 0.000 0.502 319 D N 0.457 120.817 120.400 -0.066 0.000 2.084 319 D HA -0.230 4.408 4.640 -0.004 0.000 0.194 319 D C 1.695 177.562 176.300 -0.721 0.000 0.990 319 D CA 1.229 55.082 54.000 -0.244 0.000 0.826 319 D CB -0.077 40.700 40.800 -0.039 0.000 0.971 319 D HN 0.099 nan 8.370 nan 0.000 0.453 320 Y N 1.042 121.012 120.300 -0.549 0.000 2.053 320 Y HA -0.150 4.398 4.550 -0.004 0.000 0.277 320 Y C 2.114 177.788 175.900 -0.375 0.000 1.159 320 Y CA 1.938 59.767 58.100 -0.451 0.000 1.125 320 Y CB -0.135 38.275 38.460 -0.082 0.000 0.969 320 Y HN -0.094 nan 8.280 nan 0.000 0.492 321 R N 0.005 120.073 120.500 -0.720 0.000 2.240 321 R HA 0.010 4.347 4.340 -0.004 0.000 0.203 321 R C 2.365 178.409 176.300 -0.426 0.000 1.011 321 R CA 0.980 56.649 56.100 -0.718 0.000 1.007 321 R CB -0.415 29.467 30.300 -0.697 0.000 0.911 321 R HN 0.416 nan 8.270 nan 0.000 0.468 322 R N 0.963 121.264 120.500 -0.331 0.000 2.066 322 R HA 0.016 4.354 4.340 -0.004 0.000 0.224 322 R C 1.460 177.634 176.300 -0.209 0.000 1.122 322 R CA 1.067 57.039 56.100 -0.214 0.000 0.974 322 R CB 0.192 30.408 30.300 -0.140 0.000 0.871 322 R HN 0.105 nan 8.270 nan 0.000 0.435 323 L N -2.669 118.394 121.223 -0.266 0.000 3.086 323 L HA 0.308 4.645 4.340 -0.004 0.000 0.274 323 L C 0.457 177.292 176.870 -0.059 0.000 1.184 323 L CA 0.377 55.127 54.840 -0.151 0.000 1.002 323 L CB -0.714 41.299 42.059 -0.076 0.000 1.383 323 L HN 0.156 nan 8.230 nan 0.000 0.582 324 H N 0.709 119.658 119.070 -0.201 0.000 2.297 324 H HA 0.120 4.674 4.556 -0.004 0.000 0.317 324 H C 1.806 176.973 175.328 -0.268 0.000 1.062 324 H CA 0.747 56.677 56.048 -0.197 0.000 1.431 324 H CB 0.711 30.470 29.762 -0.006 0.000 1.452 324 H HN 0.104 nan 8.280 nan 0.000 0.565 325 K N 0.810 121.030 120.400 -0.300 0.000 2.032 325 K HA -0.095 4.223 4.320 -0.004 0.000 0.209 325 K C -0.829 175.736 176.600 -0.059 0.000 1.048 325 K CA 1.363 57.551 56.287 -0.165 0.000 0.927 325 K CB -0.631 31.629 32.500 -0.400 0.000 0.712 325 K HN 0.147 nan 8.250 nan 0.000 0.441 326 P HA -0.122 nan 4.420 nan 0.000 0.215 326 P C -1.657 175.625 177.300 -0.029 0.000 1.157 326 P CA 1.880 64.957 63.100 -0.039 0.000 0.868 326 P CB -0.816 30.845 31.700 -0.064 0.000 0.788 327 P HA -0.106 nan 4.420 nan 0.000 0.226 327 P C 0.922 178.173 177.300 -0.083 0.000 1.153 327 P CA 1.427 64.480 63.100 -0.080 0.000 0.777 327 P CB -0.236 31.399 31.700 -0.107 0.000 0.794 328 K N -0.342 120.011 120.400 -0.078 0.000 2.487 328 K HA 0.098 4.416 4.320 -0.004 0.000 0.192 328 K C 1.832 178.553 176.600 0.202 0.000 1.027 328 K CA 0.178 56.460 56.287 -0.009 0.000 1.054 328 K CB -0.533 31.851 32.500 -0.193 0.000 0.824 328 K HN 0.124 nan 8.250 nan 0.000 0.510 329 V N 0.958 121.001 119.914 0.214 0.000 2.407 329 V HA -0.165 3.953 4.120 -0.004 0.000 0.245 329 V C 2.521 178.545 176.094 -0.117 0.000 1.041 329 V CA 1.331 63.713 62.300 0.138 0.000 1.040 329 V CB -0.265 31.708 31.823 0.251 0.000 0.671 329 V HN 0.246 nan 8.190 nan 0.000 0.455 330 Q N 0.315 120.079 119.800 -0.059 0.000 2.030 330 Q HA -0.210 4.128 4.340 -0.004 0.000 0.204 330 Q C 2.353 178.285 176.000 -0.114 0.000 0.986 330 Q CA 1.788 57.543 55.803 -0.081 0.000 0.843 330 Q CB -0.344 28.361 28.738 -0.055 0.000 0.904 330 Q HN 0.667 nan 8.270 nan 0.000 0.420 331 E N 0.466 120.598 120.200 -0.114 0.000 2.097 331 E HA -0.212 4.136 4.350 -0.004 0.000 0.196 331 E C 1.877 178.389 176.600 -0.146 0.000 1.000 331 E CA 0.843 57.177 56.400 -0.110 0.000 0.804 331 E CB -0.251 29.393 29.700 -0.093 0.000 0.740 331 E HN 0.271 nan 8.360 nan 0.000 0.454 332 K N 0.493 120.740 120.400 -0.256 0.000 2.280 332 K HA -0.116 4.202 4.320 -0.004 0.000 0.202 332 K C 2.155 178.594 176.600 -0.268 0.000 1.047 332 K CA 0.788 56.860 56.287 -0.358 0.000 0.942 332 K CB -0.164 31.846 32.500 -0.818 0.000 0.739 332 K HN 0.184 nan 8.250 nan 0.000 0.457 333 C N 0.355 119.533 119.300 -0.203 0.000 2.519 333 C HA 0.056 4.514 4.460 -0.004 0.000 0.281 333 C C 2.654 177.608 174.990 -0.060 0.000 1.331 333 C CA 0.201 59.147 59.018 -0.120 0.000 1.725 333 C CB -0.212 27.469 27.740 -0.097 0.000 2.079 333 C HN 0.452 nan 8.230 nan 0.000 0.496 334 Q N 0.513 120.280 119.800 -0.054 0.000 2.030 334 Q HA -0.141 4.197 4.340 -0.004 0.000 0.204 334 Q C 1.249 177.262 176.000 0.023 0.000 0.986 334 Q CA 1.311 57.105 55.803 -0.016 0.000 0.843 334 Q CB -0.793 27.929 28.738 -0.027 0.000 0.904 334 Q HN 0.631 nan 8.270 nan 0.000 0.420 335 L N 1.655 122.881 121.223 0.004 0.000 2.869 335 L HA -0.062 4.276 4.340 -0.004 0.000 0.240 335 L C 0.941 177.849 176.870 0.063 0.000 1.448 335 L CA 1.189 56.058 54.840 0.049 0.000 1.158 335 L CB -0.485 41.544 42.059 -0.049 0.000 1.497 335 L HN 0.296 nan 8.230 nan 0.000 0.447 336 E N -0.945 119.312 120.200 0.096 0.000 2.321 336 E HA -0.034 4.313 4.350 -0.004 0.000 0.256 336 E C 1.682 178.355 176.600 0.121 0.000 1.101 336 E CA 0.098 56.543 56.400 0.076 0.000 1.790 336 E CB -0.497 29.195 29.700 -0.014 0.000 3.331 336 E HN 0.327 nan 8.360 nan 0.000 1.027 337 I N 2.101 122.718 120.570 0.077 0.000 2.248 337 I HA -0.291 3.877 4.170 -0.004 0.000 0.248 337 I C 1.748 177.925 176.117 0.101 0.000 1.107 337 I CA 1.753 63.096 61.300 0.071 0.000 1.373 337 I CB -0.429 37.592 38.000 0.035 0.000 1.055 337 I HN 0.231 nan 8.210 nan 0.000 0.418 338 N N 0.506 119.288 118.700 0.138 0.000 2.043 338 N HA -0.224 4.514 4.740 -0.004 0.000 0.193 338 N C 1.827 177.445 175.510 0.180 0.000 1.037 338 N CA 1.408 54.554 53.050 0.161 0.000 0.851 338 N CB -0.335 38.286 38.487 0.224 0.000 1.027 338 N HN 0.133 nan 8.380 nan 0.000 0.422 339 F N 1.695 121.700 119.950 0.092 0.000 2.095 339 F HA -0.205 4.315 4.527 -0.012 0.000 0.298 339 F C 2.018 177.814 175.800 -0.006 0.000 1.104 339 F CA 1.344 59.361 58.000 0.028 0.000 1.232 339 F CB -0.306 38.697 39.000 0.005 0.000 0.987 339 F HN 0.023 nan 8.300 nan 0.000 0.475 340 N N -0.408 118.415 118.700 0.205 0.000 2.037 340 N HA -0.193 4.545 4.740 -0.004 0.000 0.196 340 N C 1.799 177.328 175.510 0.032 0.000 1.034 340 N CA 2.286 55.394 53.050 0.097 0.000 0.861 340 N CB -1.029 37.508 38.487 0.083 0.000 1.039 340 N HN 0.239 nan 8.380 nan 0.000 0.427 341 T N 1.578 116.150 114.554 0.030 0.000 2.674 341 T HA -0.076 4.272 4.350 -0.004 0.000 0.265 341 T C 1.822 176.505 174.700 -0.027 0.000 1.039 341 T CA 0.573 62.676 62.100 0.005 0.000 1.150 341 T CB -0.341 68.537 68.868 0.017 0.000 0.864 341 T HN 0.096 nan 8.240 nan 0.000 0.427 342 L N 1.314 122.505 121.223 -0.053 0.000 2.056 342 L HA -0.037 4.301 4.340 -0.004 0.000 0.207 342 L C 2.238 179.026 176.870 -0.137 0.000 1.078 342 L CA 1.765 56.559 54.840 -0.077 0.000 0.749 342 L CB -1.000 41.024 42.059 -0.059 0.000 0.901 342 L HN 0.286 nan 8.230 nan 0.000 0.433 343 Q N -1.287 118.370 119.800 -0.238 0.000 2.436 343 Q HA -0.070 4.268 4.340 -0.004 0.000 0.209 343 Q C 1.856 177.793 176.000 -0.106 0.000 0.965 343 Q CA 1.129 56.797 55.803 -0.225 0.000 0.910 343 Q CB -0.345 28.222 28.738 -0.285 0.000 0.980 343 Q HN 0.467 nan 8.270 nan 0.000 0.491 344 T N 0.491 115.005 114.554 -0.067 0.000 3.010 344 T HA -0.004 4.344 4.350 -0.004 0.000 0.252 344 T C 1.760 176.440 174.700 -0.034 0.000 1.047 344 T CA 0.559 62.636 62.100 -0.038 0.000 1.140 344 T CB 0.197 69.052 68.868 -0.021 0.000 0.885 344 T HN 0.214 nan 8.240 nan 0.000 0.464 345 K N 0.892 121.271 120.400 -0.034 0.000 2.147 345 K HA 0.044 4.362 4.320 -0.004 0.000 0.205 345 K C 1.913 178.498 176.600 -0.025 0.000 1.049 345 K CA 0.983 57.256 56.287 -0.025 0.000 0.936 345 K CB -0.126 32.362 32.500 -0.020 0.000 0.722 345 K HN 0.297 nan 8.250 nan 0.000 0.446 346 L N -0.101 121.102 121.223 -0.033 0.000 2.270 346 L HA -0.005 4.333 4.340 -0.004 0.000 0.210 346 L C 2.656 179.508 176.870 -0.030 0.000 1.104 346 L CA 0.378 55.201 54.840 -0.028 0.000 0.804 346 L CB -0.318 41.722 42.059 -0.030 0.000 0.937 346 L HN 0.200 nan 8.230 nan 0.000 0.450 347 R N 0.339 120.817 120.500 -0.036 0.000 2.075 347 R HA -0.111 4.227 4.340 -0.004 0.000 0.230 347 R C 1.063 177.350 176.300 -0.022 0.000 1.140 347 R CA 1.001 57.083 56.100 -0.031 0.000 0.928 347 R CB -0.115 30.165 30.300 -0.032 0.000 0.834 347 R HN 0.072 nan 8.270 nan 0.000 0.429 348 L N 0.981 122.192 121.223 -0.020 0.000 2.418 348 L HA 0.022 4.359 4.340 -0.004 0.000 0.265 348 L C 0.834 177.694 176.870 -0.016 0.000 1.143 348 L CA 1.639 56.469 54.840 -0.016 0.000 0.809 348 L CB 1.328 43.379 42.059 -0.014 0.000 1.124 348 L HN 0.846 nan 8.230 nan 0.000 0.456 349 S N 3.603 119.294 115.700 -0.014 0.000 1.452 349 S HA -0.230 4.238 4.470 -0.004 0.000 0.251 349 S C 0.323 174.915 174.600 -0.013 0.000 0.672 349 S CA 1.096 59.288 58.200 -0.013 0.000 1.273 349 S CB -1.302 61.890 63.200 -0.013 0.000 0.981 349 S HN 1.327 nan 8.310 nan 0.000 0.492 350 N N 0.722 119.413 118.700 -0.015 0.000 3.894 350 N HA -0.029 4.709 4.740 -0.004 0.000 0.270 350 N C -0.823 174.679 175.510 -0.012 0.000 0.990 350 N CA 1.185 54.226 53.050 -0.015 0.000 0.681 350 N CB -0.869 37.610 38.487 -0.014 0.000 1.331 350 N HN 1.188 nan 8.380 nan 0.000 0.612 351 R N 0.225 120.718 120.500 -0.012 0.000 2.867 351 R HA 0.904 5.242 4.340 -0.004 0.000 0.268 351 R C -2.560 173.735 176.300 -0.008 0.000 1.014 351 R CA -1.459 54.636 56.100 -0.008 0.000 0.946 351 R CB 0.634 30.932 30.300 -0.004 0.000 1.208 351 R HN -0.035 nan 8.270 nan 0.000 0.477 352 P HA 0.357 nan 4.420 nan 0.000 0.286 352 P C -0.962 176.348 177.300 0.017 0.000 1.293 352 P CA -0.338 62.760 63.100 -0.002 0.000 0.770 352 P CB 0.870 32.572 31.700 0.003 0.000 1.206 353 A N -0.855 121.979 122.820 0.023 0.000 4.106 353 A HA 0.829 5.147 4.320 -0.004 0.000 0.175 353 A C -1.395 176.283 177.584 0.156 0.000 0.668 353 A CA -0.183 51.913 52.037 0.099 0.000 0.819 353 A CB 0.208 19.189 19.000 -0.032 0.000 1.738 353 A HN 0.503 nan 8.150 nan 0.000 0.848 354 F N -2.537 117.358 119.950 -0.092 0.000 2.685 354 F HA 0.865 5.396 4.527 0.008 0.000 0.315 354 F C -0.938 174.833 175.800 -0.049 0.000 1.126 354 F CA -1.206 56.756 58.000 -0.063 0.000 0.950 354 F CB 1.925 40.885 39.000 -0.067 0.000 1.360 354 F HN 0.639 nan 8.300 nan 0.000 0.469 355 M N 3.837 123.365 119.600 -0.121 0.000 2.331 355 M HA 0.500 4.978 4.480 -0.004 0.000 0.228 355 M C -3.297 173.055 176.300 0.086 0.000 0.986 355 M CA -0.843 54.374 55.300 -0.138 0.000 0.972 355 M CB 1.980 34.523 32.600 -0.096 0.000 2.359 355 M HN 0.699 nan 8.290 nan 0.000 0.459 356 P HA 0.653 nan 4.420 nan 0.000 0.292 356 P C -1.084 176.330 177.300 0.190 0.000 1.311 356 P CA -0.449 62.795 63.100 0.241 0.000 0.995 356 P CB 1.958 33.879 31.700 0.369 0.000 1.387 357 S N -0.500 115.287 115.700 0.145 0.000 3.631 357 S HA -0.183 4.284 4.470 -0.004 0.000 0.366 357 S C 0.647 175.307 174.600 0.099 0.000 0.993 357 S CA 1.603 59.874 58.200 0.118 0.000 1.167 357 S CB -1.524 61.755 63.200 0.132 0.000 0.909 357 S HN 0.885 nan 8.310 nan 0.000 0.478 358 E N -0.465 119.784 120.200 0.081 0.000 3.063 358 E HA -0.263 4.085 4.350 -0.004 0.000 0.330 358 E C 1.089 177.729 176.600 0.067 0.000 1.434 358 E CA 1.785 58.223 56.400 0.063 0.000 1.556 358 E CB -1.602 28.129 29.700 0.051 0.000 1.827 358 E HN 0.965 nan 8.360 nan 0.000 0.526 359 G N 1.258 110.093 108.800 0.059 0.000 3.135 359 G HA2 -0.072 3.886 3.960 -0.004 0.000 0.208 359 G HA3 -0.072 3.886 3.960 -0.004 0.000 0.208 359 G C 1.086 176.029 174.900 0.073 0.000 1.212 359 G CA 0.796 45.931 45.100 0.058 0.000 0.928 359 G HN 0.211 nan 8.290 nan 0.000 0.500 360 K N -0.285 120.175 120.400 0.100 0.000 2.374 360 K HA 0.224 4.541 4.320 -0.004 0.000 0.196 360 K C 0.907 177.623 176.600 0.193 0.000 1.023 360 K CA -0.249 56.116 56.287 0.131 0.000 1.103 360 K CB 0.211 32.808 32.500 0.161 0.000 0.848 360 K HN 0.345 nan 8.250 nan 0.000 0.528 361 M N 1.335 121.023 119.600 0.146 0.000 2.251 361 M HA -0.084 4.394 4.480 -0.004 0.000 0.343 361 M C 1.580 177.926 176.300 0.076 0.000 1.245 361 M CA -0.172 55.197 55.300 0.115 0.000 1.061 361 M CB 0.938 33.561 32.600 0.039 0.000 1.723 361 M HN -0.132 nan 8.290 nan 0.000 0.449 362 V N 0.954 120.876 119.914 0.014 0.000 2.380 362 V HA -0.257 3.861 4.120 -0.004 0.000 0.251 362 V C 2.201 178.242 176.094 -0.088 0.000 1.063 362 V CA 2.184 64.442 62.300 -0.071 0.000 1.055 362 V CB -1.090 30.481 31.823 -0.420 0.000 0.657 362 V HN 1.031 nan 8.190 nan 0.000 0.455 363 S N 0.245 115.887 115.700 -0.096 0.000 2.354 363 S HA -0.259 4.209 4.470 -0.004 0.000 0.219 363 S C 1.782 176.376 174.600 -0.009 0.000 1.035 363 S CA 1.981 60.146 58.200 -0.059 0.000 1.037 363 S CB -0.608 62.561 63.200 -0.051 0.000 0.956 363 S HN 0.700 nan 8.310 nan 0.000 0.428 364 D N 1.052 121.459 120.400 0.012 0.000 2.351 364 D HA -0.025 4.613 4.640 -0.004 0.000 0.216 364 D C 1.776 178.112 176.300 0.061 0.000 0.968 364 D CA 0.579 54.602 54.000 0.038 0.000 0.899 364 D CB -0.232 40.590 40.800 0.038 0.000 0.907 364 D HN 0.481 nan 8.370 nan 0.000 0.514 365 I N 1.608 122.210 120.570 0.053 0.000 2.335 365 I HA -0.309 3.858 4.170 -0.004 0.000 0.251 365 I C 2.308 178.497 176.117 0.120 0.000 1.129 365 I CA 1.162 62.505 61.300 0.072 0.000 1.402 365 I CB -0.585 37.427 38.000 0.021 0.000 1.069 365 I HN 0.075 nan 8.210 nan 0.000 0.424 366 N N 1.052 119.805 118.700 0.088 0.000 2.106 366 N HA -0.213 4.525 4.740 -0.004 0.000 0.188 366 N C 1.709 177.327 175.510 0.181 0.000 1.029 366 N CA 1.417 54.550 53.050 0.137 0.000 0.848 366 N CB -0.222 38.305 38.487 0.068 0.000 1.007 366 N HN 0.216 nan 8.380 nan 0.000 0.423 367 N N 0.681 119.451 118.700 0.116 0.000 2.166 367 N HA -0.110 4.628 4.740 -0.004 0.000 0.186 367 N C 1.753 177.326 175.510 0.104 0.000 1.019 367 N CA 1.369 54.475 53.050 0.095 0.000 0.856 367 N CB -0.504 38.019 38.487 0.060 0.000 0.993 367 N HN 0.505 nan 8.380 nan 0.000 0.426 368 A N 0.878 123.775 122.820 0.128 0.000 1.969 368 A HA -0.142 4.176 4.320 -0.004 0.000 0.218 368 A C 2.066 179.745 177.584 0.158 0.000 1.169 368 A CA 0.721 52.833 52.037 0.125 0.000 0.635 368 A CB -0.902 18.178 19.000 0.133 0.000 0.810 368 A HN 0.521 nan 8.150 nan 0.000 0.445 369 W N 0.617 121.939 121.300 0.037 0.000 2.379 369 W HA -0.126 4.532 4.660 -0.004 0.000 0.307 369 W C 2.129 178.678 176.519 0.050 0.000 1.200 369 W CA 1.490 58.867 57.345 0.052 0.000 1.297 369 W CB -0.420 29.071 29.460 0.052 0.000 1.140 369 W HN 0.395 nan 8.180 nan 0.000 0.507 370 G N 0.478 109.344 108.800 0.109 0.000 2.418 370 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.217 370 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.217 370 G C 1.669 176.547 174.900 -0.037 0.000 1.158 370 G CA 1.292 46.409 45.100 0.028 0.000 0.771 370 G HN 0.409 nan 8.290 nan 0.000 0.545 371 G N 0.753 109.540 108.800 -0.022 0.000 2.440 371 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.218 371 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.218 371 G C 1.745 176.591 174.900 -0.090 0.000 1.154 371 G CA 1.027 46.103 45.100 -0.041 0.000 0.767 371 G HN 0.367 nan 8.290 nan 0.000 0.552 372 L N 0.692 121.822 121.223 -0.156 0.000 1.989 372 L HA -0.056 4.282 4.340 -0.004 0.000 0.211 372 L C 2.622 179.359 176.870 -0.221 0.000 1.071 372 L CA 1.879 56.575 54.840 -0.240 0.000 0.749 372 L CB -0.333 41.470 42.059 -0.427 0.000 0.890 372 L HN 0.163 nan 8.230 nan 0.000 0.431 373 E N -0.754 119.283 120.200 -0.272 0.000 2.418 373 E HA -0.151 4.197 4.350 -0.004 0.000 0.197 373 E C 2.053 178.621 176.600 -0.054 0.000 1.026 373 E CA 0.325 56.634 56.400 -0.153 0.000 0.862 373 E CB -0.134 29.474 29.700 -0.154 0.000 0.799 373 E HN 0.606 nan 8.360 nan 0.000 0.518 374 Q N 0.456 120.224 119.800 -0.052 0.000 2.049 374 Q HA 0.009 4.347 4.340 -0.004 0.000 0.198 374 Q C 2.213 178.205 176.000 -0.014 0.000 0.971 374 Q CA 1.329 57.118 55.803 -0.022 0.000 0.833 374 Q CB -0.512 28.213 28.738 -0.023 0.000 0.896 374 Q HN 0.272 nan 8.270 nan 0.000 0.434 375 A N 1.623 124.423 122.820 -0.032 0.000 1.940 375 A HA -0.188 4.130 4.320 -0.004 0.000 0.219 375 A C 1.964 179.565 177.584 0.029 0.000 1.176 375 A CA 1.322 53.344 52.037 -0.025 0.000 0.631 375 A CB -0.304 18.658 19.000 -0.062 0.000 0.814 375 A HN 0.226 nan 8.150 nan 0.000 0.446 376 E N -0.137 120.104 120.200 0.068 0.000 2.160 376 E HA -0.219 4.128 4.350 -0.004 0.000 0.195 376 E C 1.908 178.609 176.600 0.167 0.000 0.991 376 E CA 1.526 58.034 56.400 0.179 0.000 0.810 376 E CB -0.194 29.611 29.700 0.174 0.000 0.742 376 E HN 0.590 nan 8.360 nan 0.000 0.466 377 K N 0.387 120.843 120.400 0.094 0.000 2.057 377 K HA -0.072 4.246 4.320 -0.004 0.000 0.207 377 K C 1.586 178.228 176.600 0.071 0.000 1.049 377 K CA 1.505 57.838 56.287 0.076 0.000 0.931 377 K CB -0.299 32.227 32.500 0.043 0.000 0.714 377 K HN 0.139 nan 8.250 nan 0.000 0.440 378 G N -1.390 107.448 108.800 0.064 0.000 3.774 378 G HA2 -0.016 3.942 3.960 -0.004 0.000 0.287 378 G HA3 -0.016 3.942 3.960 -0.004 0.000 0.287 378 G C 0.606 175.544 174.900 0.063 0.000 1.030 378 G CA -0.241 44.892 45.100 0.054 0.000 0.824 378 G HN 0.304 nan 8.290 nan 0.000 0.518 379 Y N 0.467 120.750 120.300 -0.029 0.000 2.243 379 Y HA 0.067 4.615 4.550 -0.004 0.000 0.293 379 Y C 2.436 178.244 175.900 -0.152 0.000 1.124 379 Y CA 1.481 59.531 58.100 -0.083 0.000 1.159 379 Y CB 0.305 38.641 38.460 -0.208 0.000 1.008 379 Y HN 0.206 nan 8.280 nan 0.000 0.527 380 E N 0.720 120.776 120.200 -0.240 0.000 2.001 380 E HA -0.204 4.144 4.350 -0.004 0.000 0.195 380 E C 2.014 178.479 176.600 -0.224 0.000 1.002 380 E CA 1.593 57.826 56.400 -0.279 0.000 0.819 380 E CB -0.158 29.553 29.700 0.019 0.000 0.769 380 E HN 0.491 nan 8.360 nan 0.000 0.454 381 E N -0.127 120.010 120.200 -0.105 0.000 2.153 381 E HA -0.179 4.169 4.350 -0.004 0.000 0.194 381 E C 1.787 178.291 176.600 -0.160 0.000 0.988 381 E CA 0.593 56.931 56.400 -0.102 0.000 0.811 381 E CB -0.505 29.173 29.700 -0.038 0.000 0.746 381 E HN 0.373 nan 8.360 nan 0.000 0.466 382 W N 1.841 122.999 121.300 -0.236 0.000 2.317 382 W HA -0.252 4.406 4.660 -0.004 0.000 0.318 382 W C 1.953 178.311 176.519 -0.268 0.000 1.227 382 W CA 1.748 58.945 57.345 -0.248 0.000 1.269 382 W CB -0.750 28.538 29.460 -0.288 0.000 1.155 382 W HN -0.010 nan 8.180 nan 0.000 0.484 383 L N 0.202 120.779 121.223 -1.077 0.000 1.978 383 L HA -0.339 3.999 4.340 -0.004 0.000 0.218 383 L C 2.691 179.162 176.870 -0.665 0.000 1.075 383 L CA 2.131 56.329 54.840 -1.069 0.000 0.767 383 L CB -1.253 40.428 42.059 -0.629 0.000 0.890 383 L HN 0.113 nan 8.230 nan 0.000 0.434 384 L N -0.966 120.005 121.223 -0.420 0.000 2.093 384 L HA -0.170 4.168 4.340 -0.004 0.000 0.208 384 L C 2.385 179.112 176.870 -0.239 0.000 1.085 384 L CA 1.013 55.696 54.840 -0.262 0.000 0.755 384 L CB -0.761 41.200 42.059 -0.164 0.000 0.904 384 L HN 0.398 nan 8.230 nan 0.000 0.435 385 N N -0.014 118.530 118.700 -0.261 0.000 2.104 385 N HA -0.186 4.552 4.740 -0.004 0.000 0.190 385 N C 1.714 177.072 175.510 -0.253 0.000 1.024 385 N CA 1.252 54.173 53.050 -0.215 0.000 0.853 385 N CB -0.023 38.357 38.487 -0.178 0.000 1.008 385 N HN 0.403 nan 8.380 nan 0.000 0.424 386 E N 1.097 121.044 120.200 -0.421 0.000 2.051 386 E HA -0.107 4.241 4.350 -0.004 0.000 0.192 386 E C 2.215 178.659 176.600 -0.260 0.000 0.991 386 E CA 0.504 56.671 56.400 -0.388 0.000 0.799 386 E CB -0.216 29.082 29.700 -0.669 0.000 0.748 386 E HN 0.290 nan 8.360 nan 0.000 0.449 387 I N 1.002 121.409 120.570 -0.272 0.000 2.113 387 I HA -0.287 3.881 4.170 -0.004 0.000 0.242 387 I C 2.179 178.234 176.117 -0.103 0.000 1.064 387 I CA 1.578 62.780 61.300 -0.165 0.000 1.320 387 I CB -1.091 36.823 38.000 -0.144 0.000 1.028 387 I HN 0.081 nan 8.210 nan 0.000 0.406 388 R N -0.336 120.101 120.500 -0.105 0.000 2.297 388 R HA 0.024 4.362 4.340 -0.004 0.000 0.197 388 R C 2.213 178.479 176.300 -0.057 0.000 0.943 388 R CA 0.010 56.070 56.100 -0.067 0.000 1.038 388 R CB -0.003 30.258 30.300 -0.065 0.000 0.957 388 R HN 0.368 nan 8.270 nan 0.000 0.484 389 R N 1.267 121.725 120.500 -0.070 0.000 2.056 389 R HA -0.044 4.294 4.340 -0.004 0.000 0.227 389 R C 1.903 178.195 176.300 -0.015 0.000 1.149 389 R CA 1.151 57.225 56.100 -0.044 0.000 0.937 389 R CB -0.264 30.006 30.300 -0.050 0.000 0.835 389 R HN 0.103 nan 8.270 nan 0.000 0.430 390 L N 1.218 122.434 121.223 -0.012 0.000 2.042 390 L HA -0.188 4.150 4.340 -0.004 0.000 0.210 390 L C 2.893 179.793 176.870 0.050 0.000 1.076 390 L CA 1.426 56.288 54.840 0.036 0.000 0.749 390 L CB -0.692 41.380 42.059 0.022 0.000 0.893 390 L HN 0.426 nan 8.230 nan 0.000 0.432 391 E N 1.034 121.247 120.200 0.022 0.000 2.033 391 E HA -0.313 4.035 4.350 -0.004 0.000 0.199 391 E C 2.278 178.909 176.600 0.052 0.000 1.011 391 E CA 1.870 58.291 56.400 0.034 0.000 0.815 391 E CB -0.154 29.552 29.700 0.011 0.000 0.755 391 E HN 0.341 nan 8.360 nan 0.000 0.451 392 R N -0.166 120.348 120.500 0.023 0.000 2.105 392 R HA -0.145 4.192 4.340 -0.004 0.000 0.239 392 R C 2.601 178.898 176.300 -0.006 0.000 1.135 392 R CA 1.158 57.261 56.100 0.005 0.000 0.967 392 R CB -0.199 30.085 30.300 -0.027 0.000 0.861 392 R HN 0.185 nan 8.270 nan 0.000 0.442 393 L N 1.395 122.617 121.223 -0.001 0.000 1.956 393 L HA -0.266 4.072 4.340 -0.004 0.000 0.216 393 L C 1.978 178.811 176.870 -0.061 0.000 1.073 393 L CA 2.039 56.858 54.840 -0.036 0.000 0.762 393 L CB -1.441 40.671 42.059 0.089 0.000 0.889 393 L HN 0.332 nan 8.230 nan 0.000 0.433 394 D N -1.584 118.849 120.400 0.055 0.000 2.123 394 D HA -0.234 4.404 4.640 -0.004 0.000 0.196 394 D C 2.032 178.377 176.300 0.074 0.000 0.992 394 D CA 1.448 55.501 54.000 0.088 0.000 0.833 394 D CB -0.139 40.740 40.800 0.130 0.000 0.954 394 D HN 0.545 nan 8.370 nan 0.000 0.455 395 H N 0.435 119.493 119.070 -0.020 0.000 2.321 395 H HA -0.021 4.532 4.556 -0.004 0.000 0.300 395 H C 2.383 177.681 175.328 -0.050 0.000 1.087 395 H CA 0.785 56.818 56.048 -0.026 0.000 1.319 395 H CB 0.043 29.790 29.762 -0.024 0.000 1.379 395 H HN 0.024 nan 8.280 nan 0.000 0.501 396 L N -0.073 121.185 121.223 0.059 0.000 2.141 396 L HA -0.103 4.234 4.340 -0.004 0.000 0.209 396 L C 2.879 179.704 176.870 -0.076 0.000 1.094 396 L CA 0.664 55.481 54.840 -0.039 0.000 0.763 396 L CB -0.499 41.488 42.059 -0.120 0.000 0.908 396 L HN 0.385 nan 8.230 nan 0.000 0.437 397 A N -0.299 122.411 122.820 -0.183 0.000 1.972 397 A HA -0.168 4.150 4.320 -0.004 0.000 0.219 397 A C 2.246 179.865 177.584 0.058 0.000 1.169 397 A CA 1.308 53.230 52.037 -0.191 0.000 0.635 397 A CB -0.220 18.611 19.000 -0.282 0.000 0.810 397 A HN 0.319 nan 8.150 nan 0.000 0.446 398 E N -0.167 120.073 120.200 0.067 0.000 2.046 398 E HA -0.150 4.197 4.350 -0.004 0.000 0.190 398 E C 1.965 178.611 176.600 0.077 0.000 0.982 398 E CA 1.270 57.715 56.400 0.075 0.000 0.800 398 E CB -0.343 29.371 29.700 0.024 0.000 0.756 398 E HN 0.684 nan 8.360 nan 0.000 0.449 399 K N 0.094 120.556 120.400 0.102 0.000 2.160 399 K HA -0.174 4.143 4.320 -0.004 0.000 0.206 399 K C 2.028 178.628 176.600 -0.000 0.000 1.047 399 K CA 0.970 57.292 56.287 0.059 0.000 0.930 399 K CB -0.267 32.267 32.500 0.057 0.000 0.720 399 K HN 0.002 nan 8.250 nan 0.000 0.450 400 F N 1.578 121.501 119.950 -0.044 0.000 2.075 400 F HA -0.201 4.323 4.527 -0.004 0.000 0.297 400 F C 2.019 177.814 175.800 -0.008 0.000 1.113 400 F CA 1.355 59.328 58.000 -0.043 0.000 1.218 400 F CB -0.004 38.950 39.000 -0.078 0.000 0.984 400 F HN -0.038 nan 8.300 nan 0.000 0.472 401 R N 0.520 121.053 120.500 0.054 0.000 2.091 401 R HA -0.141 4.197 4.340 -0.004 0.000 0.238 401 R C 2.068 178.309 176.300 -0.099 0.000 1.136 401 R CA 1.277 57.386 56.100 0.016 0.000 0.959 401 R CB -1.435 28.924 30.300 0.098 0.000 0.856 401 R HN 0.407 nan 8.270 nan 0.000 0.437 402 Q N 1.267 121.023 119.800 -0.073 0.000 1.917 402 Q HA -0.078 4.260 4.340 -0.004 0.000 0.205 402 Q C 2.084 178.020 176.000 -0.107 0.000 0.988 402 Q CA 1.510 57.275 55.803 -0.063 0.000 0.851 402 Q CB -0.391 28.329 28.738 -0.029 0.000 0.916 402 Q HN 0.357 nan 8.270 nan 0.000 0.424 403 K N 0.461 120.774 120.400 -0.145 0.000 2.148 403 K HA -0.009 4.309 4.320 -0.004 0.000 0.204 403 K C 2.080 178.562 176.600 -0.196 0.000 1.050 403 K CA 0.888 57.087 56.287 -0.147 0.000 0.942 403 K CB -0.119 32.295 32.500 -0.143 0.000 0.724 403 K HN 0.191 nan 8.250 nan 0.000 0.446 404 A N 0.946 123.517 122.820 -0.415 0.000 1.902 404 A HA -0.145 4.173 4.320 -0.004 0.000 0.217 404 A C 2.193 179.678 177.584 -0.164 0.000 1.181 404 A CA 1.780 53.549 52.037 -0.445 0.000 0.623 404 A CB -0.450 17.860 19.000 -1.150 0.000 0.818 404 A HN 0.152 nan 8.150 nan 0.000 0.443 405 S N -0.022 115.594 115.700 -0.140 0.000 2.368 405 S HA -0.146 4.322 4.470 -0.004 0.000 0.224 405 S C 1.853 176.456 174.600 0.005 0.000 1.029 405 S CA 1.498 59.678 58.200 -0.033 0.000 0.988 405 S CB -0.580 62.608 63.200 -0.019 0.000 0.838 405 S HN 0.803 nan 8.310 nan 0.000 0.462 406 I N 0.221 120.793 120.570 0.003 0.000 2.614 406 I HA -0.057 4.111 4.170 -0.004 0.000 0.258 406 I C 1.934 178.107 176.117 0.093 0.000 1.189 406 I CA 1.582 62.907 61.300 0.041 0.000 1.462 406 I CB -0.637 37.381 38.000 0.030 0.000 1.092 406 I HN 0.147 nan 8.210 nan 0.000 0.442 407 H N 2.210 121.285 119.070 0.009 0.000 2.326 407 H HA -0.157 4.396 4.556 -0.004 0.000 0.301 407 H C 2.119 177.578 175.328 0.219 0.000 1.081 407 H CA 2.323 58.409 56.048 0.064 0.000 1.334 407 H CB -0.231 29.531 29.762 -0.000 0.000 1.385 407 H HN 0.688 nan 8.280 nan 0.000 0.504 408 E N 0.005 120.187 120.200 -0.030 0.000 2.274 408 E HA -0.121 4.227 4.350 -0.004 0.000 0.194 408 E C 2.004 178.605 176.600 0.002 0.000 0.996 408 E CA 1.100 57.480 56.400 -0.034 0.000 0.840 408 E CB -0.281 29.437 29.700 0.030 0.000 0.772 408 E HN 0.537 nan 8.360 nan 0.000 0.491 409 S N -0.007 115.713 115.700 0.034 0.000 2.469 409 S HA -0.165 4.302 4.470 -0.004 0.000 0.238 409 S C 1.517 176.155 174.600 0.063 0.000 0.998 409 S CA 0.669 58.893 58.200 0.040 0.000 0.957 409 S CB -0.833 62.395 63.200 0.047 0.000 0.764 409 S HN 0.657 nan 8.310 nan 0.000 0.514 410 W N 2.575 123.777 121.300 -0.163 0.000 2.942 410 W HA 0.119 4.776 4.660 -0.004 0.000 0.263 410 W C 2.046 178.426 176.519 -0.231 0.000 1.296 410 W CA 0.851 58.066 57.345 -0.217 0.000 1.504 410 W CB 0.123 29.428 29.460 -0.258 0.000 1.096 410 W HN 0.431 nan 8.180 nan 0.000 0.639 411 T N -3.060 111.425 114.554 -0.116 0.000 3.044 411 T HA 0.022 4.370 4.350 -0.004 0.000 0.255 411 T C 0.440 175.034 174.700 -0.177 0.000 1.073 411 T CA 0.233 62.197 62.100 -0.226 0.000 1.125 411 T CB -0.495 68.340 68.868 -0.056 0.000 0.908 411 T HN -0.164 nan 8.240 nan 0.000 0.480 412 D N 2.358 122.693 120.400 -0.108 0.000 2.429 412 D HA 0.422 5.059 4.640 -0.004 0.000 0.253 412 D C 1.225 177.465 176.300 -0.100 0.000 1.294 412 D CA 1.072 55.026 54.000 -0.077 0.000 1.063 412 D CB 0.230 41.007 40.800 -0.038 0.000 1.096 412 D HN 0.644 nan 8.370 nan 0.000 0.516 413 G N 2.425 111.161 108.800 -0.106 0.000 3.432 413 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.188 413 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.188 413 G C 1.253 176.088 174.900 -0.109 0.000 2.301 413 G CA -0.280 44.757 45.100 -0.106 0.000 1.337 413 G HN 0.263 nan 8.290 nan 0.000 0.406 414 K N 0.862 121.163 120.400 -0.165 0.000 2.007 414 K HA -0.238 4.080 4.320 -0.004 0.000 0.231 414 K C 1.953 178.507 176.600 -0.076 0.000 1.044 414 K CA 2.093 58.325 56.287 -0.091 0.000 0.996 414 K CB -0.955 31.431 32.500 -0.190 0.000 0.738 414 K HN 0.562 nan 8.250 nan 0.000 0.447 415 E N 0.198 120.341 120.200 -0.096 0.000 2.070 415 E HA -0.188 4.160 4.350 -0.004 0.000 0.197 415 E C 2.077 178.634 176.600 -0.073 0.000 1.004 415 E CA 1.382 57.728 56.400 -0.090 0.000 0.805 415 E CB -0.175 29.486 29.700 -0.065 0.000 0.744 415 E HN 0.427 nan 8.360 nan 0.000 0.451 416 A N 0.902 123.688 122.820 -0.058 0.000 1.902 416 A HA -0.213 4.105 4.320 -0.004 0.000 0.217 416 A C 2.127 179.686 177.584 -0.041 0.000 1.181 416 A CA 1.885 53.897 52.037 -0.043 0.000 0.623 416 A CB -0.427 18.551 19.000 -0.038 0.000 0.818 416 A HN 0.196 nan 8.150 nan 0.000 0.443 417 M N -0.287 119.286 119.600 -0.045 0.000 2.099 417 M HA 0.021 4.499 4.480 -0.004 0.000 0.262 417 M C 1.907 178.179 176.300 -0.047 0.000 1.067 417 M CA 1.462 56.741 55.300 -0.035 0.000 1.124 417 M CB -0.697 31.890 32.600 -0.022 0.000 1.353 417 M HN 0.351 nan 8.290 nan 0.000 0.410 418 L N -0.407 120.760 121.223 -0.094 0.000 2.079 418 L HA -0.264 4.074 4.340 -0.004 0.000 0.210 418 L C 2.653 179.472 176.870 -0.085 0.000 1.081 418 L CA 1.219 55.967 54.840 -0.153 0.000 0.752 418 L CB -0.797 41.103 42.059 -0.265 0.000 0.896 418 L HN 0.407 nan 8.230 nan 0.000 0.433 419 Q N 0.126 119.892 119.800 -0.056 0.000 2.096 419 Q HA -0.141 4.197 4.340 -0.004 0.000 0.204 419 Q C 0.704 176.716 176.000 0.020 0.000 0.982 419 Q CA 1.175 56.965 55.803 -0.022 0.000 0.850 419 Q CB -0.094 28.629 28.738 -0.024 0.000 0.901 419 Q HN 0.427 nan 8.270 nan 0.000 0.422 420 Q N 0.925 120.730 119.800 0.008 0.000 2.361 420 Q HA -0.006 4.332 4.340 -0.004 0.000 0.276 420 Q C -0.168 175.834 176.000 0.003 0.000 1.022 420 Q CA 0.580 56.382 55.803 -0.002 0.000 0.898 420 Q CB 0.155 28.886 28.738 -0.012 0.000 1.246 420 Q HN 0.111 nan 8.270 nan 0.000 0.410 421 K N 2.202 122.543 120.400 -0.097 0.000 3.141 421 K HA 0.021 4.339 4.320 -0.004 0.000 0.248 421 K C 0.136 176.450 176.600 -0.476 0.000 1.282 421 K CA 0.016 56.099 56.287 -0.341 0.000 1.251 421 K CB 0.071 32.376 32.500 -0.325 0.000 1.533 421 K HN 0.523 nan 8.250 nan 0.000 0.409 422 D N -0.082 120.183 120.400 -0.226 0.000 2.221 422 D HA -0.267 4.371 4.640 -0.004 0.000 0.204 422 D C 1.526 177.755 176.300 -0.119 0.000 0.982 422 D CA 1.211 55.142 54.000 -0.114 0.000 0.857 422 D CB -0.416 40.390 40.800 0.010 0.000 0.934 422 D HN 0.582 nan 8.370 nan 0.000 0.475 423 Y N -0.397 119.885 120.300 -0.030 0.000 2.519 423 Y HA 0.261 4.809 4.550 -0.004 0.000 0.287 423 Y C 1.703 177.587 175.900 -0.028 0.000 1.128 423 Y CA 0.241 58.320 58.100 -0.035 0.000 1.282 423 Y CB -0.233 38.192 38.460 -0.059 0.000 1.027 423 Y HN -0.149 nan 8.280 nan 0.000 0.551 424 E N 1.166 120.992 120.200 -0.622 0.000 2.060 424 E HA -0.031 4.317 4.350 -0.004 0.000 0.189 424 E C 0.616 177.125 176.600 -0.151 0.000 0.974 424 E CA 1.434 57.643 56.400 -0.318 0.000 0.808 424 E CB -0.451 29.032 29.700 -0.363 0.000 0.768 424 E HN 0.501 nan 8.360 nan 0.000 0.453 425 T N -0.020 114.439 114.554 -0.158 0.000 3.598 425 T HA 0.704 5.051 4.350 -0.004 0.000 0.343 425 T C 0.006 174.675 174.700 -0.052 0.000 1.697 425 T CA -0.144 61.905 62.100 -0.086 0.000 1.247 425 T CB 0.552 69.369 68.868 -0.085 0.000 1.210 425 T HN 0.201 nan 8.240 nan 0.000 0.820 426 A N 1.832 124.635 122.820 -0.028 0.000 3.963 426 A HA 0.968 5.286 4.320 -0.004 0.000 0.283 426 A C -0.260 177.329 177.584 0.009 0.000 1.085 426 A CA -0.563 51.470 52.037 -0.007 0.000 0.591 426 A CB 0.738 19.739 19.000 0.001 0.000 1.632 426 A HN 0.906 nan 8.150 nan 0.000 0.761 427 T N -2.542 112.024 114.554 0.020 0.000 2.883 427 T HA 0.506 4.854 4.350 -0.004 0.000 0.301 427 T C 0.626 175.350 174.700 0.040 0.000 1.158 427 T CA 0.029 62.147 62.100 0.031 0.000 1.007 427 T CB 1.073 69.958 68.868 0.029 0.000 1.186 427 T HN 1.356 nan 8.240 nan 0.000 0.499 428 L N 2.213 123.468 121.223 0.052 0.000 1.997 428 L HA -0.133 4.204 4.340 -0.004 0.000 0.216 428 L C 2.819 179.718 176.870 0.048 0.000 1.074 428 L CA 3.121 57.994 54.840 0.055 0.000 0.763 428 L CB -1.307 40.798 42.059 0.077 0.000 0.890 428 L HN 1.000 nan 8.230 nan 0.000 0.434 429 S N -1.336 114.393 115.700 0.049 0.000 2.368 429 S HA -0.251 4.217 4.470 -0.004 0.000 0.226 429 S C 1.829 176.452 174.600 0.037 0.000 1.044 429 S CA 1.475 59.699 58.200 0.042 0.000 1.062 429 S CB -0.800 62.423 63.200 0.040 0.000 0.931 429 S HN 0.568 nan 8.310 nan 0.000 0.440 430 E N 0.984 121.205 120.200 0.035 0.000 2.047 430 E HA -0.016 4.332 4.350 -0.004 0.000 0.191 430 E C 2.103 178.727 176.600 0.041 0.000 0.987 430 E CA 0.883 57.303 56.400 0.034 0.000 0.799 430 E CB -0.581 29.135 29.700 0.026 0.000 0.752 430 E HN 0.560 nan 8.360 nan 0.000 0.449 431 I N 2.012 122.608 120.570 0.044 0.000 2.118 431 I HA -0.308 3.860 4.170 -0.004 0.000 0.241 431 I C 1.932 178.079 176.117 0.050 0.000 1.070 431 I CA 1.746 63.078 61.300 0.054 0.000 1.327 431 I CB -0.170 37.862 38.000 0.054 0.000 1.034 431 I HN -0.057 nan 8.210 nan 0.000 0.405 432 K N 0.451 120.876 120.400 0.042 0.000 2.063 432 K HA -0.163 4.155 4.320 -0.004 0.000 0.208 432 K C 2.188 178.815 176.600 0.046 0.000 1.048 432 K CA 1.621 57.932 56.287 0.040 0.000 0.928 432 K CB -0.522 31.999 32.500 0.034 0.000 0.713 432 K HN 0.510 nan 8.250 nan 0.000 0.442 433 A N 1.415 124.261 122.820 0.044 0.000 1.883 433 A HA -0.179 4.138 4.320 -0.004 0.000 0.217 433 A C 2.116 179.734 177.584 0.056 0.000 1.186 433 A CA 1.488 53.552 52.037 0.045 0.000 0.624 433 A CB -0.764 18.259 19.000 0.039 0.000 0.822 433 A HN 0.197 nan 8.150 nan 0.000 0.444 434 L N -1.199 120.062 121.223 0.064 0.000 2.201 434 L HA -0.130 4.208 4.340 -0.004 0.000 0.212 434 L C 2.431 179.372 176.870 0.118 0.000 1.105 434 L CA 0.741 55.632 54.840 0.086 0.000 0.775 434 L CB -0.413 41.698 42.059 0.087 0.000 0.913 434 L HN 0.442 nan 8.230 nan 0.000 0.440 435 L N -0.344 120.939 121.223 0.100 0.000 2.209 435 L HA -0.074 4.263 4.340 -0.004 0.000 0.207 435 L C 2.329 179.267 176.870 0.113 0.000 1.094 435 L CA 1.566 56.478 54.840 0.119 0.000 0.790 435 L CB -0.426 41.670 42.059 0.061 0.000 0.932 435 L HN 0.065 nan 8.230 nan 0.000 0.447 436 K N -0.541 119.905 120.400 0.078 0.000 2.155 436 K HA -0.142 4.176 4.320 -0.004 0.000 0.203 436 K C 2.062 178.698 176.600 0.060 0.000 1.052 436 K CA 1.021 57.345 56.287 0.062 0.000 0.948 436 K CB -0.044 32.484 32.500 0.046 0.000 0.728 436 K HN 0.269 nan 8.250 nan 0.000 0.448 437 K N 0.090 120.531 120.400 0.068 0.000 2.057 437 K HA -0.193 4.125 4.320 -0.004 0.000 0.207 437 K C 2.073 178.703 176.600 0.049 0.000 1.049 437 K CA 1.409 57.733 56.287 0.061 0.000 0.931 437 K CB -0.129 32.413 32.500 0.071 0.000 0.714 437 K HN 0.187 nan 8.250 nan 0.000 0.440 438 H N 0.881 119.993 119.070 0.069 0.000 2.395 438 H HA 0.001 4.555 4.556 -0.004 0.000 0.299 438 H C 1.588 176.984 175.328 0.113 0.000 1.070 438 H CA 1.258 57.357 56.048 0.084 0.000 1.356 438 H CB 0.328 30.103 29.762 0.022 0.000 1.401 438 H HN 0.124 nan 8.280 nan 0.000 0.524 439 E N -0.063 120.164 120.200 0.045 0.000 2.333 439 E HA -0.108 4.240 4.350 -0.004 0.000 0.198 439 E C 1.948 178.551 176.600 0.006 0.000 1.007 439 E CA 0.786 57.210 56.400 0.040 0.000 0.845 439 E CB -0.113 29.625 29.700 0.062 0.000 0.766 439 E HN 0.616 nan 8.360 nan 0.000 0.507 440 A N -0.093 122.721 122.820 -0.009 0.000 2.123 440 A HA -0.007 4.311 4.320 -0.004 0.000 0.214 440 A C 1.777 179.335 177.584 -0.043 0.000 1.152 440 A CA 0.003 52.034 52.037 -0.010 0.000 0.728 440 A CB -0.357 18.646 19.000 0.004 0.000 0.814 440 A HN 0.185 nan 8.150 nan 0.000 0.464 441 F N 1.187 121.001 119.950 -0.227 0.000 2.009 441 F HA -0.153 4.372 4.527 -0.004 0.000 0.293 441 F C 2.343 178.071 175.800 -0.119 0.000 1.156 441 F CA 2.124 59.976 58.000 -0.247 0.000 1.168 441 F CB -0.099 38.599 39.000 -0.503 0.000 0.981 441 F HN 0.200 nan 8.300 nan 0.000 0.475 442 E N -0.407 119.865 120.200 0.120 0.000 2.164 442 E HA -0.306 4.042 4.350 -0.004 0.000 0.206 442 E C 2.179 178.829 176.600 0.083 0.000 1.032 442 E CA 1.783 58.262 56.400 0.131 0.000 0.832 442 E CB -1.133 28.646 29.700 0.131 0.000 0.742 442 E HN 0.327 nan 8.360 nan 0.000 0.460 443 S N -0.058 115.669 115.700 0.045 0.000 2.556 443 S HA -0.038 4.430 4.470 -0.004 0.000 0.216 443 S C 1.267 175.895 174.600 0.046 0.000 0.970 443 S CA 0.492 58.720 58.200 0.046 0.000 0.912 443 S CB 0.119 63.340 63.200 0.034 0.000 0.790 443 S HN 0.209 nan 8.310 nan 0.000 0.504 444 D N 1.279 121.704 120.400 0.042 0.000 2.110 444 D HA -0.050 4.588 4.640 -0.004 0.000 0.202 444 D C 2.031 178.511 176.300 0.301 0.000 0.975 444 D CA 0.776 54.864 54.000 0.147 0.000 0.839 444 D CB -0.331 40.508 40.800 0.065 0.000 0.996 444 D HN 0.302 nan 8.370 nan 0.000 0.464 445 L N 0.775 122.126 121.223 0.214 0.000 2.043 445 L HA -0.192 4.146 4.340 -0.004 0.000 0.212 445 L C 2.184 179.276 176.870 0.371 0.000 1.075 445 L CA 2.295 57.342 54.840 0.345 0.000 0.752 445 L CB -1.403 40.719 42.059 0.105 0.000 0.891 445 L HN 0.190 nan 8.230 nan 0.000 0.432 446 A N -0.258 122.690 122.820 0.213 0.000 1.940 446 A HA -0.174 4.144 4.320 -0.004 0.000 0.219 446 A C 2.478 180.103 177.584 0.069 0.000 1.176 446 A CA 2.042 54.176 52.037 0.162 0.000 0.631 446 A CB -0.789 18.265 19.000 0.090 0.000 0.814 446 A HN 0.622 nan 8.150 nan 0.000 0.446 447 A N -0.922 121.861 122.820 -0.062 0.000 1.898 447 A HA -0.147 4.171 4.320 -0.004 0.000 0.216 447 A C 1.799 179.134 177.584 -0.414 0.000 1.181 447 A CA 1.278 53.153 52.037 -0.270 0.000 0.620 447 A CB -0.887 17.874 19.000 -0.398 0.000 0.819 447 A HN 0.703 nan 8.150 nan 0.000 0.442 448 H N -0.695 118.304 119.070 -0.120 0.000 2.562 448 H HA -0.004 4.550 4.556 -0.004 0.000 0.272 448 H C 1.778 176.906 175.328 -0.334 0.000 1.019 448 H CA 0.893 56.741 56.048 -0.333 0.000 1.160 448 H CB 0.027 29.259 29.762 -0.884 0.000 1.334 448 H HN 0.541 nan 8.280 nan 0.000 0.611 449 Q N 1.450 121.164 119.800 -0.143 0.000 2.079 449 Q HA -0.134 4.204 4.340 -0.004 0.000 0.200 449 Q C 1.803 177.525 176.000 -0.463 0.000 0.974 449 Q CA 1.005 56.554 55.803 -0.423 0.000 0.840 449 Q CB -0.119 28.587 28.738 -0.053 0.000 0.898 449 Q HN 0.409 nan 8.270 nan 0.000 0.430 450 D N 0.359 120.579 120.400 -0.300 0.000 2.158 450 D HA -0.211 4.426 4.640 -0.004 0.000 0.197 450 D C 1.935 178.052 176.300 -0.304 0.000 0.995 450 D CA 1.023 54.868 54.000 -0.259 0.000 0.846 450 D CB -0.017 40.663 40.800 -0.199 0.000 0.941 450 D HN 0.199 nan 8.370 nan 0.000 0.456 451 R N -0.011 120.273 120.500 -0.361 0.000 2.081 451 R HA -0.112 4.226 4.340 -0.004 0.000 0.235 451 R C 2.447 178.458 176.300 -0.482 0.000 1.131 451 R CA 1.182 57.053 56.100 -0.381 0.000 0.960 451 R CB -0.064 30.009 30.300 -0.377 0.000 0.856 451 R HN 0.089 nan 8.270 nan 0.000 0.436 452 V N 1.346 120.852 119.914 -0.680 0.000 2.407 452 V HA -0.214 3.904 4.120 -0.004 0.000 0.248 452 V C 2.199 178.052 176.094 -0.400 0.000 1.055 452 V CA 1.731 63.641 62.300 -0.650 0.000 1.049 452 V CB -0.469 30.797 31.823 -0.928 0.000 0.662 452 V HN 0.324 nan 8.190 nan 0.000 0.455 453 E N 0.173 120.156 120.200 -0.363 0.000 2.015 453 E HA -0.185 4.163 4.350 -0.004 0.000 0.191 453 E C 2.378 178.870 176.600 -0.180 0.000 0.991 453 E CA 1.187 57.444 56.400 -0.239 0.000 0.802 453 E CB -0.506 29.064 29.700 -0.216 0.000 0.759 453 E HN 0.576 nan 8.360 nan 0.000 0.447 454 Q N 0.564 120.255 119.800 -0.183 0.000 2.096 454 Q HA -0.085 4.253 4.340 -0.004 0.000 0.204 454 Q C 2.531 178.463 176.000 -0.113 0.000 0.982 454 Q CA 0.809 56.529 55.803 -0.138 0.000 0.850 454 Q CB -0.591 28.066 28.738 -0.136 0.000 0.901 454 Q HN 0.375 nan 8.270 nan 0.000 0.422 455 I N 0.925 121.411 120.570 -0.140 0.000 2.151 455 I HA -0.351 3.817 4.170 -0.004 0.000 0.243 455 I C 2.347 178.466 176.117 0.004 0.000 1.080 455 I CA 1.297 62.546 61.300 -0.085 0.000 1.339 455 I CB -0.518 37.392 38.000 -0.150 0.000 1.039 455 I HN 0.136 nan 8.210 nan 0.000 0.409 456 A N 0.780 123.570 122.820 -0.049 0.000 1.829 456 A HA -0.228 4.090 4.320 -0.004 0.000 0.216 456 A C 2.564 180.130 177.584 -0.030 0.000 1.207 456 A CA 2.219 54.237 52.037 -0.030 0.000 0.622 456 A CB -1.311 17.647 19.000 -0.069 0.000 0.846 456 A HN 0.433 nan 8.150 nan 0.000 0.447 457 A N -0.445 122.343 122.820 -0.054 0.000 1.958 457 A HA -0.182 4.135 4.320 -0.004 0.000 0.221 457 A C 2.145 179.699 177.584 -0.050 0.000 1.178 457 A CA 1.913 53.918 52.037 -0.054 0.000 0.642 457 A CB -0.761 18.199 19.000 -0.066 0.000 0.816 457 A HN 0.555 nan 8.150 nan 0.000 0.453 458 I N -0.694 119.850 120.570 -0.043 0.000 2.286 458 I HA -0.206 3.962 4.170 -0.004 0.000 0.245 458 I C 2.934 179.026 176.117 -0.042 0.000 1.104 458 I CA 0.897 62.171 61.300 -0.044 0.000 1.397 458 I CB -0.355 37.623 38.000 -0.036 0.000 1.072 458 I HN 0.347 nan 8.210 nan 0.000 0.417 459 A N 0.048 122.871 122.820 0.006 0.000 1.972 459 A HA -0.253 4.064 4.320 -0.004 0.000 0.219 459 A C 2.331 179.867 177.584 -0.079 0.000 1.169 459 A CA 1.503 53.514 52.037 -0.043 0.000 0.635 459 A CB -0.550 18.462 19.000 0.020 0.000 0.810 459 A HN 0.437 nan 8.150 nan 0.000 0.446 460 Q N -0.110 119.658 119.800 -0.052 0.000 2.016 460 Q HA -0.215 4.122 4.340 -0.004 0.000 0.200 460 Q C 2.067 178.034 176.000 -0.055 0.000 0.978 460 Q CA 2.006 57.779 55.803 -0.049 0.000 0.833 460 Q CB -0.319 28.395 28.738 -0.040 0.000 0.895 460 Q HN 0.829 nan 8.270 nan 0.000 0.427 461 E N -0.047 120.115 120.200 -0.062 0.000 2.097 461 E HA -0.232 4.116 4.350 -0.004 0.000 0.196 461 E C 2.189 178.740 176.600 -0.082 0.000 1.000 461 E CA 1.289 57.649 56.400 -0.066 0.000 0.804 461 E CB -0.156 29.501 29.700 -0.072 0.000 0.740 461 E HN 0.247 nan 8.360 nan 0.000 0.454 462 L N 1.764 122.911 121.223 -0.126 0.000 2.042 462 L HA -0.229 4.109 4.340 -0.004 0.000 0.210 462 L C 1.921 178.739 176.870 -0.086 0.000 1.076 462 L CA 1.767 56.488 54.840 -0.198 0.000 0.749 462 L CB -0.641 41.195 42.059 -0.370 0.000 0.893 462 L HN 0.202 nan 8.230 nan 0.000 0.432 463 N N -0.296 118.374 118.700 -0.049 0.000 2.018 463 N HA -0.219 4.519 4.740 -0.004 0.000 0.196 463 N C 1.507 177.027 175.510 0.016 0.000 1.043 463 N CA 1.755 54.806 53.050 0.003 0.000 0.856 463 N CB -0.231 38.246 38.487 -0.017 0.000 1.042 463 N HN 0.425 nan 8.380 nan 0.000 0.423 464 E N 0.690 120.887 120.200 -0.004 0.000 2.301 464 E HA -0.175 4.173 4.350 -0.004 0.000 0.202 464 E C 1.172 177.778 176.600 0.011 0.000 1.017 464 E CA 0.819 57.218 56.400 -0.002 0.000 0.831 464 E CB -0.221 29.471 29.700 -0.013 0.000 0.742 464 E HN 0.312 nan 8.360 nan 0.000 0.491 465 L N 0.946 122.184 121.223 0.026 0.000 2.741 465 L HA 0.105 4.443 4.340 -0.004 0.000 0.237 465 L C -0.290 176.617 176.870 0.061 0.000 1.178 465 L CA -0.003 54.860 54.840 0.037 0.000 0.973 465 L CB -0.209 41.872 42.059 0.036 0.000 1.255 465 L HN -0.106 nan 8.230 nan 0.000 0.498 466 D N -0.591 119.841 120.400 0.054 0.000 2.705 466 D HA -0.305 4.333 4.640 -0.004 0.000 0.240 466 D C -0.065 176.266 176.300 0.052 0.000 1.137 466 D CA 0.556 54.582 54.000 0.044 0.000 0.677 466 D CB -0.916 39.900 40.800 0.027 0.000 1.049 466 D HN 0.271 nan 8.370 nan 0.000 0.427 467 Y N 1.106 121.382 120.300 -0.041 0.000 2.526 467 Y HA 0.098 4.646 4.550 -0.004 0.000 0.330 467 Y C 1.502 177.354 175.900 -0.079 0.000 1.156 467 Y CA -0.181 57.862 58.100 -0.095 0.000 1.419 467 Y CB 0.285 38.632 38.460 -0.189 0.000 1.250 467 Y HN 0.190 nan 8.280 nan 0.000 0.540 468 Y N 1.372 121.070 120.300 -1.003 0.000 2.128 468 Y HA -0.135 4.413 4.550 -0.004 0.000 0.284 468 Y C 1.501 177.055 175.900 -0.578 0.000 1.154 468 Y CA 1.740 59.447 58.100 -0.656 0.000 1.149 468 Y CB -0.468 37.719 38.460 -0.455 0.000 0.976 468 Y HN 0.537 nan 8.280 nan 0.000 0.505 469 D N 0.377 120.238 120.400 -0.898 0.000 2.325 469 D HA 0.002 4.640 4.640 -0.004 0.000 0.225 469 D C 1.893 178.116 176.300 -0.130 0.000 1.096 469 D CA 0.671 54.512 54.000 -0.266 0.000 0.844 469 D CB -0.165 40.593 40.800 -0.070 0.000 0.925 469 D HN 0.491 nan 8.370 nan 0.000 0.513 470 S N 0.035 115.662 115.700 -0.120 0.000 2.365 470 S HA -0.121 4.347 4.470 -0.004 0.000 0.225 470 S C -0.644 173.922 174.600 -0.056 0.000 1.039 470 S CA 0.726 58.922 58.200 -0.006 0.000 1.033 470 S CB -1.554 61.679 63.200 0.055 0.000 0.887 470 S HN 0.180 nan 8.310 nan 0.000 0.447 471 P HA 0.154 nan 4.420 nan 0.000 0.234 471 P C 0.984 178.268 177.300 -0.026 0.000 1.167 471 P CA 0.933 64.014 63.100 -0.031 0.000 0.763 471 P CB -0.090 31.598 31.700 -0.021 0.000 0.835 472 S N -0.778 114.900 115.700 -0.035 0.000 2.398 472 S HA -0.056 4.412 4.470 -0.004 0.000 0.220 472 S C 1.982 176.561 174.600 -0.035 0.000 1.046 472 S CA 0.947 59.139 58.200 -0.013 0.000 0.953 472 S CB -1.320 61.886 63.200 0.009 0.000 0.856 472 S HN 0.109 nan 8.310 nan 0.000 0.506 473 V N 2.387 122.213 119.914 -0.147 0.000 2.343 473 V HA -0.185 3.933 4.120 -0.004 0.000 0.247 473 V C 1.814 177.751 176.094 -0.261 0.000 1.051 473 V CA 2.006 64.070 62.300 -0.393 0.000 1.036 473 V CB -1.182 29.992 31.823 -1.081 0.000 0.654 473 V HN 0.213 nan 8.190 nan 0.000 0.451 474 N N 1.947 120.541 118.700 -0.176 0.000 2.043 474 N HA -0.104 4.634 4.740 -0.004 0.000 0.193 474 N C 1.987 177.503 175.510 0.011 0.000 1.037 474 N CA 2.395 55.410 53.050 -0.059 0.000 0.851 474 N CB -0.994 37.465 38.487 -0.047 0.000 1.027 474 N HN 0.662 nan 8.380 nan 0.000 0.422 475 A N 0.923 123.750 122.820 0.011 0.000 2.019 475 A HA -0.129 4.188 4.320 -0.004 0.000 0.219 475 A C 2.245 179.872 177.584 0.071 0.000 1.164 475 A CA 1.147 53.206 52.037 0.038 0.000 0.644 475 A CB -0.335 18.682 19.000 0.028 0.000 0.805 475 A HN 0.142 nan 8.150 nan 0.000 0.449 476 R N -0.555 120.004 120.500 0.098 0.000 2.075 476 R HA -0.093 4.245 4.340 -0.004 0.000 0.226 476 R C 2.268 178.690 176.300 0.204 0.000 1.114 476 R CA 1.657 57.853 56.100 0.159 0.000 0.972 476 R CB -1.069 29.360 30.300 0.216 0.000 0.869 476 R HN 0.550 nan 8.270 nan 0.000 0.437 477 C N 1.094 120.542 119.300 0.247 0.000 2.440 477 C HA -0.005 4.453 4.460 -0.004 0.000 0.278 477 C C 2.609 177.696 174.990 0.163 0.000 1.295 477 C CA 0.816 59.994 59.018 0.265 0.000 1.738 477 C CB -0.587 27.335 27.740 0.305 0.000 1.987 477 C HN 0.509 nan 8.230 nan 0.000 0.492 478 Q N 0.044 119.914 119.800 0.117 0.000 2.123 478 Q HA -0.130 4.208 4.340 -0.004 0.000 0.199 478 Q C 2.155 178.221 176.000 0.110 0.000 0.966 478 Q CA 1.230 57.089 55.803 0.094 0.000 0.845 478 Q CB -0.136 28.641 28.738 0.065 0.000 0.907 478 Q HN 0.662 nan 8.270 nan 0.000 0.439 479 K N 0.444 120.913 120.400 0.114 0.000 2.360 479 K HA -0.091 4.226 4.320 -0.004 0.000 0.201 479 K C 1.789 178.483 176.600 0.157 0.000 1.046 479 K CA 0.666 57.025 56.287 0.120 0.000 0.945 479 K CB 0.014 32.577 32.500 0.105 0.000 0.750 479 K HN 0.233 nan 8.250 nan 0.000 0.464 480 I N 0.156 120.838 120.570 0.187 0.000 2.439 480 I HA -0.291 3.877 4.170 -0.004 0.000 0.251 480 I C 1.901 178.197 176.117 0.298 0.000 1.139 480 I CA 0.879 62.335 61.300 0.261 0.000 1.438 480 I CB 0.064 38.234 38.000 0.284 0.000 1.085 480 I HN 0.251 nan 8.210 nan 0.000 0.427 481 C N 0.034 119.461 119.300 0.212 0.000 2.507 481 C HA -0.026 4.432 4.460 -0.004 0.000 0.280 481 C C 2.230 177.358 174.990 0.230 0.000 1.345 481 C CA -0.041 59.101 59.018 0.206 0.000 1.736 481 C CB -0.826 26.972 27.740 0.097 0.000 2.060 481 C HN 0.482 nan 8.230 nan 0.000 0.498 482 D N 0.750 121.252 120.400 0.170 0.000 2.218 482 D HA -0.177 4.461 4.640 -0.004 0.000 0.204 482 D C 2.072 178.465 176.300 0.154 0.000 0.976 482 D CA 1.103 55.188 54.000 0.141 0.000 0.853 482 D CB -0.467 40.396 40.800 0.105 0.000 0.939 482 D HN 0.657 nan 8.370 nan 0.000 0.481 483 Q N -0.629 119.285 119.800 0.191 0.000 2.062 483 Q HA -0.109 4.228 4.340 -0.004 0.000 0.196 483 Q C 2.100 178.250 176.000 0.249 0.000 0.967 483 Q CA 0.637 56.554 55.803 0.191 0.000 0.832 483 Q CB -0.141 28.713 28.738 0.193 0.000 0.899 483 Q HN 0.342 nan 8.270 nan 0.000 0.442 484 W N 1.848 123.257 121.300 0.181 0.000 2.335 484 W HA -0.221 4.437 4.660 -0.004 0.000 0.311 484 W C 1.076 177.692 176.519 0.162 0.000 1.213 484 W CA 2.218 59.695 57.345 0.221 0.000 1.274 484 W CB -0.518 29.081 29.460 0.233 0.000 1.148 484 W HN 0.306 nan 8.180 nan 0.000 0.498 485 D N -0.057 120.571 120.400 0.381 0.000 2.133 485 D HA -0.262 4.376 4.640 -0.004 0.000 0.195 485 D C 1.836 178.193 176.300 0.094 0.000 0.997 485 D CA 2.153 56.299 54.000 0.243 0.000 0.840 485 D CB -0.455 40.469 40.800 0.206 0.000 0.947 485 D HN 0.127 nan 8.370 nan 0.000 0.452 486 N N -0.669 118.079 118.700 0.080 0.000 2.084 486 N HA -0.120 4.618 4.740 -0.004 0.000 0.190 486 N C 1.677 177.173 175.510 -0.023 0.000 1.030 486 N CA 0.519 53.587 53.050 0.030 0.000 0.849 486 N CB -0.185 38.329 38.487 0.044 0.000 1.012 486 N HN 0.062 nan 8.380 nan 0.000 0.423 487 L N 0.632 121.826 121.223 -0.048 0.000 1.990 487 L HA -0.086 4.252 4.340 -0.004 0.000 0.213 487 L C 2.061 178.839 176.870 -0.152 0.000 1.072 487 L CA 2.304 57.077 54.840 -0.111 0.000 0.755 487 L CB -1.820 40.154 42.059 -0.141 0.000 0.889 487 L HN 0.358 nan 8.230 nan 0.000 0.432 488 G N -0.893 107.768 108.800 -0.232 0.000 2.459 488 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.217 488 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.217 488 G C 1.703 176.568 174.900 -0.057 0.000 1.183 488 G CA 1.475 46.484 45.100 -0.150 0.000 0.776 488 G HN 0.644 nan 8.290 nan 0.000 0.552 489 A N 0.608 123.407 122.820 -0.035 0.000 1.865 489 A HA -0.032 4.286 4.320 -0.004 0.000 0.217 489 A C 2.391 179.944 177.584 -0.052 0.000 1.191 489 A CA 1.693 53.716 52.037 -0.024 0.000 0.623 489 A CB -0.642 18.356 19.000 -0.003 0.000 0.826 489 A HN 0.347 nan 8.150 nan 0.000 0.444 490 L N -0.042 121.138 121.223 -0.070 0.000 2.013 490 L HA -0.167 4.170 4.340 -0.004 0.000 0.212 490 L C 2.447 179.233 176.870 -0.138 0.000 1.073 490 L CA 2.847 57.629 54.840 -0.096 0.000 0.753 490 L CB -1.637 40.361 42.059 -0.102 0.000 0.890 490 L HN 0.440 nan 8.230 nan 0.000 0.432 491 T N -0.616 113.843 114.554 -0.158 0.000 2.867 491 T HA -0.188 4.159 4.350 -0.004 0.000 0.268 491 T C 1.796 176.427 174.700 -0.114 0.000 1.057 491 T CA 0.987 62.982 62.100 -0.174 0.000 1.136 491 T CB -0.085 68.672 68.868 -0.185 0.000 0.874 491 T HN 0.368 nan 8.240 nan 0.000 0.466 492 Q N 0.808 120.565 119.800 -0.072 0.000 2.170 492 Q HA -0.142 4.196 4.340 -0.004 0.000 0.203 492 Q C 1.800 177.737 176.000 -0.105 0.000 0.976 492 Q CA 1.151 56.918 55.803 -0.060 0.000 0.858 492 Q CB 0.035 28.758 28.738 -0.025 0.000 0.907 492 Q HN 0.315 nan 8.270 nan 0.000 0.433 493 K N 0.238 120.566 120.400 -0.120 0.000 2.228 493 K HA -0.083 4.235 4.320 -0.004 0.000 0.202 493 K C 1.993 178.451 176.600 -0.236 0.000 1.051 493 K CA 0.630 56.831 56.287 -0.144 0.000 0.960 493 K CB -0.280 32.155 32.500 -0.109 0.000 0.743 493 K HN 0.215 nan 8.250 nan 0.000 0.458 494 R N 1.374 121.701 120.500 -0.289 0.000 2.073 494 R HA -0.005 4.333 4.340 -0.004 0.000 0.229 494 R C 2.384 178.358 176.300 -0.544 0.000 1.120 494 R CA 0.944 56.777 56.100 -0.446 0.000 0.967 494 R CB 0.010 30.059 30.300 -0.418 0.000 0.862 494 R HN 0.045 nan 8.270 nan 0.000 0.436 495 R N 0.548 120.779 120.500 -0.449 0.000 2.073 495 R HA -0.123 4.214 4.340 -0.004 0.000 0.234 495 R C 1.756 177.902 176.300 -0.257 0.000 1.134 495 R CA 1.634 57.518 56.100 -0.360 0.000 0.952 495 R CB -0.066 30.134 30.300 -0.167 0.000 0.850 495 R HN 0.263 nan 8.270 nan 0.000 0.433 496 E N 0.029 120.102 120.200 -0.211 0.000 2.209 496 E HA -0.190 4.158 4.350 -0.004 0.000 0.196 496 E C 1.739 178.212 176.600 -0.211 0.000 0.993 496 E CA 1.222 57.522 56.400 -0.168 0.000 0.819 496 E CB -0.056 29.567 29.700 -0.129 0.000 0.745 496 E HN 0.461 nan 8.360 nan 0.000 0.477 497 A N 0.804 123.415 122.820 -0.348 0.000 1.929 497 A HA -0.059 4.259 4.320 -0.004 0.000 0.216 497 A C 2.297 179.643 177.584 -0.396 0.000 1.176 497 A CA 0.635 52.386 52.037 -0.477 0.000 0.628 497 A CB -0.405 17.975 19.000 -1.033 0.000 0.816 497 A HN 0.123 nan 8.150 nan 0.000 0.444 498 L N -0.502 120.502 121.223 -0.365 0.000 2.044 498 L HA -0.109 4.228 4.340 -0.004 0.000 0.205 498 L C 2.386 179.186 176.870 -0.117 0.000 1.075 498 L CA 1.076 55.794 54.840 -0.203 0.000 0.747 498 L CB -0.638 41.294 42.059 -0.212 0.000 0.903 498 L HN 0.300 nan 8.230 nan 0.000 0.435 499 E N 0.177 120.305 120.200 -0.120 0.000 2.265 499 E HA -0.225 4.123 4.350 -0.004 0.000 0.196 499 E C 2.058 178.612 176.600 -0.076 0.000 0.996 499 E CA 0.849 57.202 56.400 -0.079 0.000 0.832 499 E CB -0.127 29.531 29.700 -0.071 0.000 0.756 499 E HN 0.452 nan 8.360 nan 0.000 0.491 500 R N 0.756 121.197 120.500 -0.098 0.000 2.055 500 R HA -0.066 4.272 4.340 -0.004 0.000 0.221 500 R C 2.406 178.645 176.300 -0.101 0.000 1.154 500 R CA 1.763 57.804 56.100 -0.097 0.000 0.975 500 R CB -0.244 29.999 30.300 -0.095 0.000 0.869 500 R HN 0.181 nan 8.270 nan 0.000 0.437 501 T N -0.454 114.062 114.554 -0.063 0.000 2.951 501 T HA -0.079 4.268 4.350 -0.004 0.000 0.268 501 T C 1.734 176.417 174.700 -0.028 0.000 1.073 501 T CA 0.893 62.978 62.100 -0.026 0.000 1.134 501 T CB -0.186 68.742 68.868 0.100 0.000 0.884 501 T HN 0.235 nan 8.240 nan 0.000 0.479 502 E N 2.087 122.274 120.200 -0.021 0.000 2.058 502 E HA -0.212 4.136 4.350 -0.004 0.000 0.194 502 E C 2.199 178.782 176.600 -0.028 0.000 0.997 502 E CA 1.392 57.784 56.400 -0.014 0.000 0.801 502 E CB -0.296 29.398 29.700 -0.010 0.000 0.746 502 E HN 0.597 nan 8.360 nan 0.000 0.450 503 K N 0.236 120.605 120.400 -0.050 0.000 2.063 503 K HA -0.126 4.192 4.320 -0.004 0.000 0.208 503 K C 2.553 179.105 176.600 -0.080 0.000 1.048 503 K CA 1.209 57.461 56.287 -0.058 0.000 0.928 503 K CB -0.148 32.312 32.500 -0.065 0.000 0.713 503 K HN 0.136 nan 8.250 nan 0.000 0.442 504 L N 0.782 121.924 121.223 -0.135 0.000 2.012 504 L HA -0.217 4.120 4.340 -0.004 0.000 0.210 504 L C 2.350 179.175 176.870 -0.074 0.000 1.073 504 L CA 1.214 55.958 54.840 -0.159 0.000 0.748 504 L CB -0.430 41.462 42.059 -0.279 0.000 0.891 504 L HN 0.234 nan 8.230 nan 0.000 0.431 505 L N -0.826 120.374 121.223 -0.038 0.000 2.362 505 L HA -0.123 4.215 4.340 -0.004 0.000 0.219 505 L C 2.606 179.498 176.870 0.038 0.000 1.134 505 L CA 0.491 55.340 54.840 0.015 0.000 0.807 505 L CB -0.444 41.634 42.059 0.031 0.000 0.927 505 L HN 0.275 nan 8.230 nan 0.000 0.447 506 E N -0.053 120.156 120.200 0.014 0.000 2.072 506 E HA -0.132 4.215 4.350 -0.004 0.000 0.191 506 E C 2.166 178.776 176.600 0.018 0.000 0.985 506 E CA 1.613 58.025 56.400 0.020 0.000 0.801 506 E CB -0.166 29.535 29.700 0.003 0.000 0.750 506 E HN 0.438 nan 8.360 nan 0.000 0.452 507 T N 1.931 116.482 114.554 -0.006 0.000 2.643 507 T HA -0.130 4.218 4.350 -0.004 0.000 0.264 507 T C 2.191 176.880 174.700 -0.017 0.000 1.045 507 T CA 1.244 63.335 62.100 -0.016 0.000 1.155 507 T CB -0.387 68.459 68.868 -0.036 0.000 0.863 507 T HN 0.094 nan 8.240 nan 0.000 0.420 508 I N 1.520 122.071 120.570 -0.031 0.000 2.113 508 I HA -0.268 3.899 4.170 -0.004 0.000 0.242 508 I C 2.657 178.814 176.117 0.067 0.000 1.064 508 I CA 1.605 62.860 61.300 -0.075 0.000 1.320 508 I CB -0.472 37.505 38.000 -0.039 0.000 1.028 508 I HN 0.276 nan 8.210 nan 0.000 0.406 509 D N 0.405 120.943 120.400 0.229 0.000 2.106 509 D HA -0.218 4.420 4.640 -0.004 0.000 0.191 509 D C 2.101 178.579 176.300 0.298 0.000 0.997 509 D CA 1.592 55.837 54.000 0.409 0.000 0.834 509 D CB 0.000 40.959 40.800 0.264 0.000 0.956 509 D HN 0.325 nan 8.370 nan 0.000 0.448 510 Q N -0.311 119.563 119.800 0.124 0.000 2.297 510 Q HA -0.033 4.305 4.340 -0.004 0.000 0.204 510 Q C 2.319 178.369 176.000 0.084 0.000 0.962 510 Q CA 0.327 56.170 55.803 0.067 0.000 0.879 510 Q CB -0.205 28.545 28.738 0.019 0.000 0.947 510 Q HN 0.334 nan 8.270 nan 0.000 0.462 511 L N -1.046 120.214 121.223 0.061 0.000 2.162 511 L HA -0.055 4.283 4.340 -0.004 0.000 0.205 511 L C 1.900 178.856 176.870 0.145 0.000 1.086 511 L CA 0.997 55.862 54.840 0.041 0.000 0.778 511 L CB -0.723 41.299 42.059 -0.062 0.000 0.928 511 L HN 0.074 nan 8.230 nan 0.000 0.446 512 Y N -0.771 119.631 120.300 0.169 0.000 2.193 512 Y HA -0.279 4.269 4.550 -0.004 0.000 0.285 512 Y C 2.358 178.463 175.900 0.342 0.000 1.166 512 Y CA 1.146 59.416 58.100 0.283 0.000 1.181 512 Y CB -0.599 38.049 38.460 0.314 0.000 0.976 512 Y HN 0.086 nan 8.280 nan 0.000 0.520 513 L N -0.079 121.390 121.223 0.410 0.000 2.017 513 L HA -0.178 4.160 4.340 -0.004 0.000 0.208 513 L C 2.337 179.308 176.870 0.169 0.000 1.073 513 L CA 1.855 56.828 54.840 0.221 0.000 0.745 513 L CB -0.590 41.490 42.059 0.037 0.000 0.894 513 L HN 0.058 nan 8.230 nan 0.000 0.432 514 E N -1.226 119.062 120.200 0.147 0.000 2.051 514 E HA -0.279 4.069 4.350 -0.004 0.000 0.192 514 E C 2.130 178.809 176.600 0.132 0.000 0.991 514 E CA 1.509 57.974 56.400 0.108 0.000 0.799 514 E CB -0.593 29.153 29.700 0.077 0.000 0.748 514 E HN 0.584 nan 8.360 nan 0.000 0.449 515 Y N 1.393 121.779 120.300 0.142 0.000 2.069 515 Y HA -0.321 4.227 4.550 -0.004 0.000 0.278 515 Y C 2.222 178.236 175.900 0.191 0.000 1.175 515 Y CA 2.147 60.354 58.100 0.179 0.000 1.134 515 Y CB -0.597 38.020 38.460 0.262 0.000 0.965 515 Y HN 0.025 nan 8.280 nan 0.000 0.498 516 A N 0.283 123.144 122.820 0.068 0.000 1.877 516 A HA -0.205 4.113 4.320 -0.004 0.000 0.216 516 A C 2.359 179.939 177.584 -0.005 0.000 1.186 516 A CA 1.902 53.959 52.037 0.034 0.000 0.620 516 A CB -0.836 18.310 19.000 0.243 0.000 0.822 516 A HN 0.539 nan 8.150 nan 0.000 0.443 517 K N -0.336 120.084 120.400 0.035 0.000 2.032 517 K HA -0.184 4.134 4.320 -0.004 0.000 0.209 517 K C 2.231 178.839 176.600 0.014 0.000 1.048 517 K CA 1.670 57.974 56.287 0.029 0.000 0.927 517 K CB -0.157 32.363 32.500 0.033 0.000 0.712 517 K HN 0.462 nan 8.250 nan 0.000 0.441 518 R N -0.204 120.291 120.500 -0.010 0.000 2.119 518 R HA 0.039 4.377 4.340 -0.004 0.000 0.222 518 R C 1.820 178.145 176.300 0.042 0.000 1.088 518 R CA 0.892 57.000 56.100 0.013 0.000 0.984 518 R CB -0.135 30.154 30.300 -0.020 0.000 0.884 518 R HN 0.128 nan 8.270 nan 0.000 0.447 519 A N 0.523 123.279 122.820 -0.106 0.000 2.223 519 A HA 0.289 4.607 4.320 -0.004 0.000 0.222 519 A C 1.272 178.850 177.584 -0.011 0.000 1.317 519 A CA 0.789 52.770 52.037 -0.095 0.000 0.985 519 A CB -0.458 18.285 19.000 -0.428 0.000 0.858 519 A HN 0.395 nan 8.150 nan 0.000 0.496 520 A N 0.403 123.242 122.820 0.032 0.000 2.283 520 A HA 0.417 4.735 4.320 -0.004 0.000 0.225 520 A C -0.772 176.860 177.584 0.080 0.000 2.109 520 A CA 0.198 52.263 52.037 0.047 0.000 0.889 520 A CB -0.876 18.148 19.000 0.040 0.000 1.437 520 A HN 0.272 nan 8.150 nan 0.000 0.595 521 P HA -0.072 nan 4.420 nan 0.000 0.228 521 P C 0.655 178.093 177.300 0.230 0.000 1.151 521 P CA 0.854 64.039 63.100 0.142 0.000 0.770 521 P CB -0.013 31.762 31.700 0.125 0.000 0.786 522 F N -0.640 119.375 119.950 0.110 0.000 2.727 522 F HA 0.217 4.742 4.527 -0.004 0.000 0.302 522 F C 1.541 177.479 175.800 0.230 0.000 1.097 522 F CA 0.098 58.206 58.000 0.179 0.000 1.330 522 F CB -0.274 38.781 39.000 0.091 0.000 1.084 522 F HN -0.198 nan 8.300 nan 0.000 0.578 523 N N 0.207 118.907 118.700 -0.001 0.000 2.336 523 N HA -0.090 4.648 4.740 -0.004 0.000 0.177 523 N C 1.225 176.713 175.510 -0.038 0.000 1.018 523 N CA 1.438 54.460 53.050 -0.047 0.000 0.878 523 N CB -0.240 38.252 38.487 0.008 0.000 0.997 523 N HN 0.214 nan 8.380 nan 0.000 0.433 524 N N -0.938 117.777 118.700 0.025 0.000 2.309 524 N HA -0.082 4.656 4.740 -0.004 0.000 0.182 524 N C 0.959 176.487 175.510 0.031 0.000 1.018 524 N CA 0.913 53.980 53.050 0.029 0.000 0.876 524 N CB -0.164 38.366 38.487 0.071 0.000 0.972 524 N HN 0.398 nan 8.380 nan 0.000 0.434 525 W N 1.243 122.502 121.300 -0.069 0.000 2.409 525 W HA 0.040 4.698 4.660 -0.004 0.000 0.299 525 W C 1.735 178.232 176.519 -0.038 0.000 1.203 525 W CA 1.017 58.354 57.345 -0.014 0.000 1.298 525 W CB -0.087 29.378 29.460 0.007 0.000 1.127 525 W HN -0.031 nan 8.180 nan 0.000 0.528 526 M N 0.338 119.732 119.600 -0.344 0.000 2.254 526 M HA -0.142 4.336 4.480 -0.004 0.000 0.265 526 M C 1.962 178.057 176.300 -0.340 0.000 1.066 526 M CA 1.207 56.231 55.300 -0.460 0.000 1.123 526 M CB -0.540 31.917 32.600 -0.238 0.000 1.388 526 M HN -0.113 nan 8.290 nan 0.000 0.425 527 E N 0.605 120.669 120.200 -0.226 0.000 2.058 527 E HA -0.150 4.198 4.350 -0.004 0.000 0.194 527 E C 2.145 178.612 176.600 -0.221 0.000 0.997 527 E CA 1.768 58.056 56.400 -0.187 0.000 0.801 527 E CB -0.777 28.853 29.700 -0.117 0.000 0.746 527 E HN 0.586 nan 8.360 nan 0.000 0.450 528 G N 1.214 109.869 108.800 -0.240 0.000 2.433 528 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.216 528 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.216 528 G C 1.770 176.420 174.900 -0.416 0.000 1.186 528 G CA 1.494 46.432 45.100 -0.269 0.000 0.779 528 G HN 0.408 nan 8.290 nan 0.000 0.543 529 A N 0.309 122.803 122.820 -0.543 0.000 1.972 529 A HA 0.053 4.371 4.320 -0.004 0.000 0.219 529 A C 2.453 179.796 177.584 -0.402 0.000 1.169 529 A CA 1.736 53.429 52.037 -0.573 0.000 0.635 529 A CB -0.328 18.251 19.000 -0.701 0.000 0.810 529 A HN 0.405 nan 8.150 nan 0.000 0.446 530 M N -1.189 118.209 119.600 -0.338 0.000 2.099 530 M HA -0.112 4.366 4.480 -0.004 0.000 0.262 530 M C 2.177 178.349 176.300 -0.214 0.000 1.067 530 M CA 1.269 56.423 55.300 -0.243 0.000 1.124 530 M CB -0.330 32.132 32.600 -0.231 0.000 1.353 530 M HN 0.353 nan 8.290 nan 0.000 0.410 531 E N 1.013 121.081 120.200 -0.220 0.000 2.001 531 E HA -0.170 4.178 4.350 -0.004 0.000 0.193 531 E C 1.532 178.018 176.600 -0.190 0.000 0.994 531 E CA 1.697 57.989 56.400 -0.180 0.000 0.815 531 E CB -0.645 28.958 29.700 -0.161 0.000 0.770 531 E HN 0.454 nan 8.360 nan 0.000 0.453 532 D N 0.291 120.534 120.400 -0.261 0.000 2.170 532 D HA -0.195 4.443 4.640 -0.004 0.000 0.193 532 D C 1.536 177.692 176.300 -0.241 0.000 1.004 532 D CA 1.056 54.884 54.000 -0.288 0.000 0.860 532 D CB -0.091 40.416 40.800 -0.488 0.000 0.931 532 D HN 0.045 nan 8.370 nan 0.000 0.448 533 L N 0.353 121.418 121.223 -0.264 0.000 2.611 533 L HA 0.101 4.439 4.340 -0.004 0.000 0.229 533 L C 1.807 178.617 176.870 -0.100 0.000 1.137 533 L CA 0.411 55.158 54.840 -0.155 0.000 0.901 533 L CB 0.187 42.169 42.059 -0.129 0.000 1.098 533 L HN -0.072 nan 8.230 nan 0.000 0.456 534 Q N -0.606 119.131 119.800 -0.105 0.000 2.297 534 Q HA 0.016 4.354 4.340 -0.004 0.000 0.203 534 Q C 0.183 176.153 176.000 -0.050 0.000 0.931 534 Q CA 0.150 55.907 55.803 -0.077 0.000 0.885 534 Q CB 0.123 28.809 28.738 -0.086 0.000 0.991 534 Q HN 0.365 nan 8.270 nan 0.000 0.498 535 D N 2.235 122.614 120.400 -0.034 0.000 3.434 535 D HA -0.109 4.528 4.640 -0.004 0.000 0.215 535 D C -0.471 175.869 176.300 0.067 0.000 1.157 535 D CA 0.530 54.540 54.000 0.017 0.000 0.785 535 D CB 0.447 41.266 40.800 0.032 0.000 1.164 535 D HN 0.079 nan 8.370 nan 0.000 0.580 536 T N 2.976 117.535 114.554 0.007 0.000 2.848 536 T HA 0.354 4.702 4.350 -0.004 0.000 0.283 536 T C 0.144 174.849 174.700 0.010 0.000 0.919 536 T CA -0.801 61.264 62.100 -0.058 0.000 1.071 536 T CB -0.643 68.184 68.868 -0.068 0.000 0.912 536 T HN 0.282 nan 8.240 nan 0.000 0.570 537 F N 2.157 122.078 119.950 -0.047 0.000 2.458 537 F HA 0.797 5.322 4.527 -0.004 0.000 0.330 537 F C -0.285 175.496 175.800 -0.033 0.000 1.082 537 F CA -2.077 55.903 58.000 -0.034 0.000 0.995 537 F CB 0.840 39.820 39.000 -0.035 0.000 1.170 537 F HN 0.430 nan 8.300 nan 0.000 0.478 538 I N 2.657 123.288 120.570 0.101 0.000 3.062 538 I HA 0.739 4.906 4.170 -0.004 0.000 0.316 538 I C -0.940 175.285 176.117 0.180 0.000 1.041 538 I CA -1.245 60.081 61.300 0.044 0.000 1.069 538 I CB 1.919 39.922 38.000 0.004 0.000 1.300 538 I HN 0.693 nan 8.210 nan 0.000 0.518 539 V N 1.094 121.055 119.914 0.077 0.000 3.049 539 V HA 0.384 4.501 4.120 -0.004 0.000 0.309 539 V C -0.749 175.338 176.094 -0.012 0.000 1.148 539 V CA -0.601 61.767 62.300 0.115 0.000 0.990 539 V CB 1.571 33.474 31.823 0.135 0.000 1.039 539 V HN 0.804 nan 8.190 nan 0.000 0.430 540 H N 0.321 119.424 119.070 0.054 0.000 2.827 540 H HA 0.417 4.971 4.556 -0.004 0.000 0.269 540 H C 0.688 176.037 175.328 0.036 0.000 1.031 540 H CA 1.021 57.094 56.048 0.041 0.000 1.202 540 H CB 0.858 30.645 29.762 0.042 0.000 1.511 540 H HN 0.958 nan 8.280 nan 0.000 0.517 541 T N -3.178 111.453 114.554 0.129 0.000 2.841 541 T HA 0.234 4.582 4.350 -0.004 0.000 0.296 541 T C 0.974 175.719 174.700 0.075 0.000 1.166 541 T CA -0.801 61.352 62.100 0.088 0.000 1.007 541 T CB 1.375 70.290 68.868 0.079 0.000 1.253 541 T HN 0.032 nan 8.240 nan 0.000 0.511 542 I N 0.418 121.028 120.570 0.066 0.000 2.286 542 I HA -0.077 4.091 4.170 -0.004 0.000 0.245 542 I C 2.122 178.281 176.117 0.070 0.000 1.104 542 I CA 1.270 62.614 61.300 0.072 0.000 1.397 542 I CB 0.035 38.075 38.000 0.067 0.000 1.072 542 I HN 0.636 nan 8.210 nan 0.000 0.417 543 E N 0.696 120.931 120.200 0.057 0.000 2.072 543 E HA -0.189 4.158 4.350 -0.004 0.000 0.190 543 E C 1.980 178.602 176.600 0.035 0.000 0.982 543 E CA 0.892 57.320 56.400 0.046 0.000 0.803 543 E CB -0.366 29.358 29.700 0.040 0.000 0.755 543 E HN 0.509 nan 8.360 nan 0.000 0.453 544 E N 0.488 120.711 120.200 0.037 0.000 2.265 544 E HA -0.152 4.196 4.350 -0.004 0.000 0.196 544 E C 1.984 178.591 176.600 0.012 0.000 0.996 544 E CA 0.446 56.861 56.400 0.025 0.000 0.832 544 E CB -0.076 29.651 29.700 0.046 0.000 0.756 544 E HN 0.191 nan 8.360 nan 0.000 0.491 545 I N 0.805 121.397 120.570 0.037 0.000 2.731 545 I HA -0.127 4.040 4.170 -0.004 0.000 0.260 545 I C 1.910 178.032 176.117 0.009 0.000 1.138 545 I CA 0.857 62.176 61.300 0.033 0.000 1.461 545 I CB -0.015 38.043 38.000 0.098 0.000 1.128 545 I HN -0.157 nan 8.210 nan 0.000 0.438 546 Q N 0.586 120.407 119.800 0.034 0.000 2.226 546 Q HA -0.045 4.293 4.340 -0.004 0.000 0.204 546 Q C 2.144 178.145 176.000 0.001 0.000 0.975 546 Q CA 1.280 57.098 55.803 0.026 0.000 0.866 546 Q CB -0.891 27.880 28.738 0.056 0.000 0.915 546 Q HN 0.614 nan 8.270 nan 0.000 0.440 547 G N 1.056 109.850 108.800 -0.010 0.000 2.480 547 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.216 547 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.216 547 G C 1.367 176.226 174.900 -0.068 0.000 1.200 547 G CA 0.642 45.724 45.100 -0.030 0.000 0.782 547 G HN 0.290 nan 8.290 nan 0.000 0.554 548 L N 0.859 122.002 121.223 -0.133 0.000 2.201 548 L HA 0.019 4.357 4.340 -0.004 0.000 0.212 548 L C 3.099 179.871 176.870 -0.165 0.000 1.105 548 L CA 1.725 56.416 54.840 -0.248 0.000 0.775 548 L CB -0.600 41.133 42.059 -0.544 0.000 0.913 548 L HN 0.186 nan 8.230 nan 0.000 0.440 549 T N -1.907 112.597 114.554 -0.083 0.000 2.737 549 T HA -0.162 4.186 4.350 -0.004 0.000 0.265 549 T C 1.853 176.574 174.700 0.035 0.000 1.038 549 T CA 1.875 63.963 62.100 -0.020 0.000 1.144 549 T CB -0.237 68.600 68.868 -0.053 0.000 0.866 549 T HN 0.291 nan 8.240 nan 0.000 0.434 550 T N 1.808 116.370 114.554 0.014 0.000 2.821 550 T HA 0.037 4.385 4.350 -0.004 0.000 0.267 550 T C 2.331 177.057 174.700 0.043 0.000 1.046 550 T CA 1.023 63.140 62.100 0.027 0.000 1.139 550 T CB -0.442 68.437 68.868 0.018 0.000 0.871 550 T HN 0.401 nan 8.240 nan 0.000 0.454 551 A N 0.759 123.598 122.820 0.031 0.000 1.933 551 A HA -0.181 4.137 4.320 -0.004 0.000 0.218 551 A C 2.040 179.705 177.584 0.136 0.000 1.175 551 A CA 1.673 53.743 52.037 0.055 0.000 0.628 551 A CB -0.908 18.085 19.000 -0.011 0.000 0.814 551 A HN 0.695 nan 8.150 nan 0.000 0.444 552 H N -0.242 118.834 119.070 0.010 0.000 2.290 552 H HA -0.141 4.413 4.556 -0.004 0.000 0.298 552 H C 1.947 177.330 175.328 0.092 0.000 1.087 552 H CA 1.582 57.664 56.048 0.058 0.000 1.291 552 H CB 0.113 29.891 29.762 0.026 0.000 1.369 552 H HN 0.480 nan 8.280 nan 0.000 0.492 553 E N 0.627 120.851 120.200 0.040 0.000 2.065 553 E HA -0.221 4.127 4.350 -0.004 0.000 0.201 553 E C 2.251 178.843 176.600 -0.014 0.000 1.016 553 E CA 1.067 57.451 56.400 -0.026 0.000 0.818 553 E CB -0.341 29.365 29.700 0.011 0.000 0.749 553 E HN 0.636 nan 8.360 nan 0.000 0.453 554 Q N -0.365 119.460 119.800 0.041 0.000 2.124 554 Q HA -0.085 4.253 4.340 -0.004 0.000 0.202 554 Q C 2.102 178.141 176.000 0.065 0.000 0.977 554 Q CA 0.814 56.648 55.803 0.052 0.000 0.850 554 Q CB -0.484 28.301 28.738 0.077 0.000 0.901 554 Q HN 0.293 nan 8.270 nan 0.000 0.429 555 F N 1.424 121.381 119.950 0.011 0.000 2.661 555 F HA -0.004 4.521 4.527 -0.004 0.000 0.298 555 F C 1.824 177.637 175.800 0.022 0.000 1.137 555 F CA 0.619 58.648 58.000 0.048 0.000 1.454 555 F CB 0.321 39.351 39.000 0.051 0.000 1.103 555 F HN -0.047 nan 8.300 nan 0.000 0.577 556 K N -0.347 120.030 120.400 -0.037 0.000 2.155 556 K HA -0.008 4.310 4.320 -0.004 0.000 0.203 556 K C 2.213 178.777 176.600 -0.059 0.000 1.052 556 K CA 0.928 57.163 56.287 -0.087 0.000 0.948 556 K CB -0.278 32.106 32.500 -0.193 0.000 0.728 556 K HN 0.227 nan 8.250 nan 0.000 0.448 557 A N 1.322 124.106 122.820 -0.061 0.000 2.067 557 A HA -0.124 4.193 4.320 -0.004 0.000 0.219 557 A C 2.136 179.678 177.584 -0.071 0.000 1.158 557 A CA 1.903 53.911 52.037 -0.048 0.000 0.661 557 A CB -0.770 18.212 19.000 -0.031 0.000 0.801 557 A HN 0.438 nan 8.150 nan 0.000 0.452 558 T N -2.351 112.121 114.554 -0.137 0.000 3.100 558 T HA 0.160 4.508 4.350 -0.004 0.000 0.253 558 T C 1.646 176.281 174.700 -0.109 0.000 1.118 558 T CA 0.631 62.636 62.100 -0.159 0.000 1.058 558 T CB -0.517 68.235 68.868 -0.193 0.000 0.953 558 T HN 0.311 nan 8.240 nan 0.000 0.515 559 L N 1.458 122.683 121.223 0.004 0.000 2.013 559 L HA -0.008 4.329 4.340 -0.004 0.000 0.212 559 L C -0.059 176.880 176.870 0.115 0.000 1.073 559 L CA 1.584 56.521 54.840 0.163 0.000 0.753 559 L CB -1.689 40.494 42.059 0.208 0.000 0.890 559 L HN 0.282 nan 8.230 nan 0.000 0.432 560 P HA -0.151 nan 4.420 nan 0.000 0.223 560 P C 0.667 177.928 177.300 -0.065 0.000 1.151 560 P CA 1.659 64.757 63.100 -0.003 0.000 0.787 560 P CB -0.099 31.595 31.700 -0.009 0.000 0.788 561 D N 0.705 121.043 120.400 -0.102 0.000 2.120 561 D HA -0.094 4.544 4.640 -0.004 0.000 0.202 561 D C 2.051 178.218 176.300 -0.222 0.000 0.972 561 D CA 1.048 54.957 54.000 -0.152 0.000 0.837 561 D CB -1.068 39.644 40.800 -0.146 0.000 0.989 561 D HN 0.028 nan 8.370 nan 0.000 0.469 562 A N 0.200 122.847 122.820 -0.288 0.000 1.972 562 A HA -0.201 4.117 4.320 -0.004 0.000 0.219 562 A C 2.097 179.581 177.584 -0.166 0.000 1.169 562 A CA 1.805 53.620 52.037 -0.371 0.000 0.635 562 A CB -0.745 17.584 19.000 -1.118 0.000 0.810 562 A HN 0.290 nan 8.150 nan 0.000 0.446 563 D N -0.382 119.935 120.400 -0.139 0.000 2.103 563 D HA -0.141 4.496 4.640 -0.004 0.000 0.199 563 D C 1.948 178.001 176.300 -0.412 0.000 0.978 563 D CA 1.323 55.026 54.000 -0.494 0.000 0.829 563 D CB -0.172 40.424 40.800 -0.340 0.000 0.981 563 D HN 0.529 nan 8.370 nan 0.000 0.464 564 K N 0.731 120.965 120.400 -0.276 0.000 2.113 564 K HA -0.196 4.121 4.320 -0.004 0.000 0.208 564 K C 1.885 178.302 176.600 -0.305 0.000 1.047 564 K CA 1.153 57.294 56.287 -0.243 0.000 0.928 564 K CB 0.086 32.483 32.500 -0.173 0.000 0.716 564 K HN -0.011 nan 8.250 nan 0.000 0.446 565 E N 0.830 120.783 120.200 -0.412 0.000 2.038 565 E HA -0.227 4.121 4.350 -0.004 0.000 0.195 565 E C 2.119 178.287 176.600 -0.721 0.000 1.000 565 E CA 1.221 57.276 56.400 -0.575 0.000 0.803 565 E CB -0.163 29.085 29.700 -0.753 0.000 0.750 565 E HN 0.337 nan 8.360 nan 0.000 0.448 566 R N 0.352 120.314 120.500 -0.897 0.000 2.091 566 R HA -0.145 4.192 4.340 -0.004 0.000 0.238 566 R C 2.006 178.123 176.300 -0.306 0.000 1.136 566 R CA 1.346 57.106 56.100 -0.566 0.000 0.959 566 R CB 0.071 30.125 30.300 -0.410 0.000 0.856 566 R HN 0.091 nan 8.270 nan 0.000 0.437 567 Q N -0.748 118.864 119.800 -0.313 0.000 2.515 567 Q HA 0.001 4.339 4.340 -0.004 0.000 0.212 567 Q C 1.239 177.148 176.000 -0.151 0.000 0.970 567 Q CA 0.994 56.674 55.803 -0.205 0.000 0.941 567 Q CB 0.655 29.274 28.738 -0.198 0.000 0.998 567 Q HN 0.441 nan 8.270 nan 0.000 0.518 568 A N 0.052 122.771 122.820 -0.169 0.000 1.938 568 A HA 0.103 4.420 4.320 -0.004 0.000 0.207 568 A C 2.029 179.581 177.584 -0.054 0.000 1.292 568 A CA -0.022 51.948 52.037 -0.111 0.000 0.700 568 A CB -0.292 18.630 19.000 -0.129 0.000 0.947 568 A HN 0.192 nan 8.150 nan 0.000 0.476 569 I N -0.067 120.459 120.570 -0.073 0.000 2.068 569 I HA -0.332 3.836 4.170 -0.004 0.000 0.238 569 I C 2.335 178.606 176.117 0.257 0.000 1.046 569 I CA 1.522 62.866 61.300 0.073 0.000 1.306 569 I CB -0.396 37.585 38.000 -0.032 0.000 1.023 569 I HN 0.246 nan 8.210 nan 0.000 0.399 570 L N 0.847 122.173 121.223 0.171 0.000 2.081 570 L HA -0.179 4.159 4.340 -0.004 0.000 0.212 570 L C 2.551 179.475 176.870 0.090 0.000 1.080 570 L CA 2.232 57.164 54.840 0.154 0.000 0.754 570 L CB -1.494 40.613 42.059 0.079 0.000 0.893 570 L HN 0.314 nan 8.230 nan 0.000 0.433 571 G N -0.637 108.186 108.800 0.038 0.000 2.469 571 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.220 571 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.220 571 G C 1.654 176.559 174.900 0.008 0.000 1.136 571 G CA 1.210 46.313 45.100 0.005 0.000 0.759 571 G HN 0.426 nan 8.290 nan 0.000 0.562 572 I N -0.512 120.093 120.570 0.059 0.000 2.233 572 I HA -0.072 4.096 4.170 -0.004 0.000 0.243 572 I C 2.451 178.568 176.117 -0.001 0.000 1.093 572 I CA 1.292 62.628 61.300 0.059 0.000 1.380 572 I CB -0.372 37.706 38.000 0.130 0.000 1.067 572 I HN 0.194 nan 8.210 nan 0.000 0.413 573 H N 1.307 120.374 119.070 -0.005 0.000 2.421 573 H HA -0.117 4.437 4.556 -0.004 0.000 0.298 573 H C 1.915 177.146 175.328 -0.162 0.000 1.087 573 H CA 1.965 57.884 56.048 -0.216 0.000 1.330 573 H CB -0.129 29.253 29.762 -0.632 0.000 1.388 573 H HN 0.335 nan 8.280 nan 0.000 0.526 574 N N -0.278 118.335 118.700 -0.145 0.000 2.084 574 N HA -0.154 4.584 4.740 -0.004 0.000 0.190 574 N C 1.803 177.210 175.510 -0.170 0.000 1.030 574 N CA 0.981 53.961 53.050 -0.118 0.000 0.849 574 N CB 0.005 38.468 38.487 -0.041 0.000 1.012 574 N HN 0.318 nan 8.380 nan 0.000 0.423 575 E N 1.044 121.154 120.200 -0.150 0.000 2.106 575 E HA -0.108 4.240 4.350 -0.004 0.000 0.192 575 E C 2.060 178.541 176.600 -0.199 0.000 0.984 575 E CA 0.504 56.823 56.400 -0.135 0.000 0.806 575 E CB -0.062 29.587 29.700 -0.086 0.000 0.750 575 E HN 0.118 nan 8.360 nan 0.000 0.458 576 V N 0.955 120.672 119.914 -0.329 0.000 2.231 576 V HA -0.340 3.778 4.120 -0.004 0.000 0.250 576 V C 2.491 178.358 176.094 -0.378 0.000 1.058 576 V CA 2.221 64.237 62.300 -0.474 0.000 1.022 576 V CB -0.898 30.396 31.823 -0.881 0.000 0.640 576 V HN 0.209 nan 8.190 nan 0.000 0.445 577 S N -0.897 114.568 115.700 -0.392 0.000 2.365 577 S HA -0.312 4.156 4.470 -0.004 0.000 0.225 577 S C 2.031 176.561 174.600 -0.117 0.000 1.039 577 S CA 2.224 60.300 58.200 -0.207 0.000 1.033 577 S CB -0.383 62.732 63.200 -0.142 0.000 0.887 577 S HN 0.641 nan 8.310 nan 0.000 0.447 578 K N 0.602 120.937 120.400 -0.108 0.000 2.057 578 K HA -0.006 4.311 4.320 -0.004 0.000 0.207 578 K C 1.998 178.580 176.600 -0.029 0.000 1.049 578 K CA 1.044 57.294 56.287 -0.061 0.000 0.931 578 K CB -0.198 32.268 32.500 -0.058 0.000 0.714 578 K HN 0.195 nan 8.250 nan 0.000 0.440 579 I N 1.726 122.278 120.570 -0.029 0.000 2.493 579 I HA -0.186 3.982 4.170 -0.004 0.000 0.254 579 I C 2.049 178.242 176.117 0.127 0.000 1.160 579 I CA 1.113 62.441 61.300 0.047 0.000 1.445 579 I CB -0.356 37.646 38.000 0.004 0.000 1.086 579 I HN 0.167 nan 8.210 nan 0.000 0.433 580 V N -1.550 118.395 119.914 0.052 0.000 2.407 580 V HA -0.164 3.954 4.120 -0.004 0.000 0.245 580 V C 2.335 178.498 176.094 0.115 0.000 1.041 580 V CA 1.035 63.387 62.300 0.087 0.000 1.040 580 V CB -1.072 30.763 31.823 0.020 0.000 0.671 580 V HN 0.311 nan 8.190 nan 0.000 0.455 581 Q N 1.307 121.129 119.800 0.037 0.000 2.170 581 Q HA -0.186 4.152 4.340 -0.004 0.000 0.203 581 Q C 2.429 178.436 176.000 0.012 0.000 0.976 581 Q CA 2.496 58.288 55.803 -0.018 0.000 0.858 581 Q CB -0.369 28.343 28.738 -0.042 0.000 0.907 581 Q HN 0.914 nan 8.270 nan 0.000 0.433 582 T N -2.946 111.622 114.554 0.023 0.000 2.995 582 T HA -0.092 4.256 4.350 -0.004 0.000 0.269 582 T C 1.213 175.876 174.700 -0.062 0.000 1.091 582 T CA 0.880 62.935 62.100 -0.076 0.000 1.128 582 T CB -0.268 68.421 68.868 -0.298 0.000 0.891 582 T HN 0.251 nan 8.240 nan 0.000 0.492 583 Y N 0.024 120.419 120.300 0.158 0.000 2.444 583 Y HA 0.322 4.870 4.550 -0.004 0.000 0.249 583 Y C 0.432 176.467 175.900 0.224 0.000 1.134 583 Y CA -0.720 57.463 58.100 0.139 0.000 1.261 583 Y CB 0.083 38.584 38.460 0.069 0.000 1.143 583 Y HN 0.295 nan 8.280 nan 0.000 0.523 584 H N -1.699 117.446 119.070 0.125 0.000 2.839 584 H HA -0.118 4.436 4.556 -0.004 0.000 0.298 584 H C -0.442 174.918 175.328 0.054 0.000 1.224 584 H CA -0.035 56.051 56.048 0.064 0.000 1.144 584 H CB -2.065 27.719 29.762 0.037 0.000 1.372 584 H HN 0.025 nan 8.280 nan 0.000 0.408 585 V N -0.562 119.434 119.914 0.137 0.000 3.302 585 V HA 0.387 4.505 4.120 -0.004 0.000 0.316 585 V C 1.160 177.274 176.094 0.032 0.000 1.111 585 V CA -0.928 61.416 62.300 0.073 0.000 1.029 585 V CB 1.895 33.755 31.823 0.061 0.000 1.170 585 V HN 0.362 nan 8.190 nan 0.000 0.452 586 N N -0.077 118.631 118.700 0.013 0.000 2.681 586 N HA 0.602 5.340 4.740 -0.004 0.000 0.311 586 N C -0.547 174.973 175.510 0.017 0.000 1.303 586 N CA -0.560 52.493 53.050 0.006 0.000 0.926 586 N CB 0.699 39.180 38.487 -0.010 0.000 1.136 586 N HN 0.656 nan 8.380 nan 0.000 0.592 587 M N 0.288 119.899 119.600 0.019 0.000 4.046 587 M HA -0.154 4.324 4.480 -0.004 0.000 0.157 587 M C -1.349 174.979 176.300 0.046 0.000 1.532 587 M CA -0.085 55.237 55.300 0.037 0.000 1.097 587 M CB -0.899 31.737 32.600 0.060 0.000 1.346 587 M HN 0.696 nan 8.290 nan 0.000 0.191 588 A N 4.342 127.186 122.820 0.041 0.000 2.313 588 A HA 0.725 5.042 4.320 -0.004 0.000 0.261 588 A C 1.055 178.695 177.584 0.093 0.000 1.090 588 A CA -0.123 51.941 52.037 0.045 0.000 0.807 588 A CB 0.289 19.303 19.000 0.023 0.000 1.055 588 A HN 1.885 nan 8.150 nan 0.000 0.492 589 G N 0.994 109.852 108.800 0.097 0.000 3.197 589 G HA2 0.437 4.395 3.960 -0.004 0.000 0.257 589 G HA3 0.437 4.395 3.960 -0.004 0.000 0.257 589 G C 0.125 175.145 174.900 0.200 0.000 0.835 589 G CA 0.573 45.773 45.100 0.167 0.000 2.001 589 G HN 1.019 nan 8.290 nan 0.000 0.625 590 T N -1.803 112.851 114.554 0.168 0.000 2.881 590 T HA 0.352 4.699 4.350 -0.004 0.000 0.290 590 T C -0.526 174.042 174.700 -0.221 0.000 1.000 590 T CA -1.053 61.057 62.100 0.018 0.000 0.978 590 T CB 2.052 70.901 68.868 -0.032 0.000 0.997 590 T HN 0.225 nan 8.240 nan 0.000 0.443 591 N N 3.702 122.194 118.700 -0.346 0.000 2.408 591 N HA 0.180 4.918 4.740 -0.004 0.000 0.257 591 N C -1.311 173.823 175.510 -0.627 0.000 1.064 591 N CA -2.029 50.551 53.050 -0.783 0.000 0.952 591 N CB 1.265 39.611 38.487 -0.236 0.000 1.093 591 N HN 0.398 nan 8.380 nan 0.000 0.490 592 P HA -0.055 nan 4.420 nan 0.000 0.219 592 P C 0.321 177.224 177.300 -0.662 0.000 1.154 592 P CA 1.032 63.676 63.100 -0.760 0.000 0.826 592 P CB 0.071 31.172 31.700 -0.999 0.000 0.795 593 Y N -0.615 119.634 120.300 -0.086 0.000 2.523 593 Y HA 0.244 4.792 4.550 -0.004 0.000 0.279 593 Y C 1.614 177.531 175.900 0.029 0.000 1.139 593 Y CA 0.258 58.358 58.100 0.001 0.000 1.296 593 Y CB -0.424 38.065 38.460 0.049 0.000 1.045 593 Y HN -0.047 nan 8.280 nan 0.000 0.538 594 T N -1.805 112.808 114.554 0.098 0.000 2.804 594 T HA 0.295 4.643 4.350 -0.004 0.000 0.290 594 T C 1.248 175.974 174.700 0.043 0.000 1.099 594 T CA 0.176 62.324 62.100 0.080 0.000 1.011 594 T CB 1.131 70.049 68.868 0.082 0.000 1.291 594 T HN 0.151 nan 8.240 nan 0.000 0.523 595 T N 0.455 115.035 114.554 0.043 0.000 2.706 595 T HA 0.186 4.533 4.350 -0.004 0.000 0.255 595 T C 1.543 176.271 174.700 0.047 0.000 1.048 595 T CA 0.795 62.912 62.100 0.028 0.000 1.153 595 T CB -0.852 68.029 68.868 0.023 0.000 0.865 595 T HN 0.725 nan 8.240 nan 0.000 0.414 596 I N 0.727 121.342 120.570 0.075 0.000 2.938 596 I HA 0.474 4.642 4.170 -0.004 0.000 0.285 596 I C 0.041 176.252 176.117 0.157 0.000 1.182 596 I CA -0.514 60.844 61.300 0.097 0.000 1.388 596 I CB 0.577 38.634 38.000 0.095 0.000 1.390 596 I HN 0.060 nan 8.210 nan 0.000 0.600 597 T N 3.628 118.256 114.554 0.123 0.000 2.930 597 T HA 0.454 4.802 4.350 -0.004 0.000 0.290 597 T C -2.022 172.735 174.700 0.094 0.000 1.052 597 T CA -1.582 60.559 62.100 0.067 0.000 1.017 597 T CB 1.921 70.772 68.868 -0.029 0.000 1.137 597 T HN 0.493 nan 8.240 nan 0.000 0.511 598 P HA -0.018 nan 4.420 nan 0.000 0.226 598 P C 1.281 178.629 177.300 0.080 0.000 1.153 598 P CA 0.731 63.867 63.100 0.060 0.000 0.777 598 P CB 0.305 31.923 31.700 -0.136 0.000 0.794 599 Q N -0.179 119.641 119.800 0.033 0.000 2.163 599 Q HA -0.098 4.240 4.340 -0.004 0.000 0.198 599 Q C 1.937 177.986 176.000 0.082 0.000 0.954 599 Q CA 1.142 56.974 55.803 0.047 0.000 0.851 599 Q CB -0.663 28.085 28.738 0.016 0.000 0.928 599 Q HN 0.442 nan 8.270 nan 0.000 0.459 600 E N 0.708 120.961 120.200 0.089 0.000 2.318 600 E HA -0.052 4.296 4.350 -0.004 0.000 0.193 600 E C 1.824 178.515 176.600 0.152 0.000 0.998 600 E CA 0.167 56.634 56.400 0.111 0.000 0.859 600 E CB -0.005 29.748 29.700 0.089 0.000 0.812 600 E HN 0.150 nan 8.360 nan 0.000 0.492 601 I N 2.181 122.854 120.570 0.173 0.000 2.179 601 I HA -0.232 3.936 4.170 -0.004 0.000 0.242 601 I C 2.087 178.379 176.117 0.292 0.000 1.088 601 I CA 1.415 62.853 61.300 0.229 0.000 1.357 601 I CB -1.116 37.052 38.000 0.280 0.000 1.051 601 I HN 0.183 nan 8.210 nan 0.000 0.409 602 N N 0.821 119.678 118.700 0.261 0.000 2.364 602 N HA -0.122 4.616 4.740 -0.004 0.000 0.183 602 N C 1.855 177.522 175.510 0.261 0.000 1.022 602 N CA 1.281 54.494 53.050 0.272 0.000 0.883 602 N CB -0.196 38.394 38.487 0.171 0.000 0.965 602 N HN 0.379 nan 8.380 nan 0.000 0.438 603 G N 0.388 109.304 108.800 0.194 0.000 2.414 603 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.215 603 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.215 603 G C 1.422 176.429 174.900 0.178 0.000 1.188 603 G CA 0.555 45.734 45.100 0.132 0.000 0.783 603 G HN 0.289 nan 8.290 nan 0.000 0.537 604 K N -0.642 119.948 120.400 0.317 0.000 2.127 604 K HA -0.179 4.139 4.320 -0.004 0.000 0.208 604 K C 2.097 178.808 176.600 0.186 0.000 1.047 604 K CA 1.271 57.764 56.287 0.343 0.000 0.927 604 K CB -0.295 32.299 32.500 0.157 0.000 0.716 604 K HN 0.499 nan 8.250 nan 0.000 0.450 605 W N 2.235 123.640 121.300 0.175 0.000 2.335 605 W HA -0.214 4.444 4.660 -0.004 0.000 0.311 605 W C 1.064 177.670 176.519 0.144 0.000 1.213 605 W CA 1.493 58.957 57.345 0.198 0.000 1.274 605 W CB 0.091 29.687 29.460 0.227 0.000 1.148 605 W HN 0.077 nan 8.180 nan 0.000 0.498 606 E N -0.790 119.478 120.200 0.114 0.000 2.489 606 E HA -0.052 4.296 4.350 -0.004 0.000 0.193 606 E C 1.390 177.921 176.600 -0.115 0.000 1.057 606 E CA 0.533 56.945 56.400 0.020 0.000 0.866 606 E CB -0.453 29.293 29.700 0.077 0.000 0.916 606 E HN 0.526 nan 8.360 nan 0.000 0.500 607 H N 0.084 119.130 119.070 -0.039 0.000 2.284 607 H HA -0.055 4.499 4.556 -0.004 0.000 0.304 607 H C 2.233 177.485 175.328 -0.127 0.000 1.069 607 H CA 1.493 57.498 56.048 -0.072 0.000 1.327 607 H CB -0.028 29.686 29.762 -0.079 0.000 1.387 607 H HN -0.091 nan 8.280 nan 0.000 0.498 608 V N 0.765 120.629 119.914 -0.084 0.000 2.252 608 V HA -0.319 3.799 4.120 -0.004 0.000 0.249 608 V C 2.413 178.385 176.094 -0.203 0.000 1.056 608 V CA 2.276 64.433 62.300 -0.240 0.000 1.022 608 V CB -0.457 31.081 31.823 -0.475 0.000 0.641 608 V HN 0.352 nan 8.190 nan 0.000 0.445 609 R N -0.746 119.613 120.500 -0.235 0.000 2.148 609 R HA -0.161 4.176 4.340 -0.004 0.000 0.227 609 R C 2.399 178.697 176.300 -0.003 0.000 1.103 609 R CA 1.065 57.122 56.100 -0.071 0.000 0.983 609 R CB -0.187 30.130 30.300 0.028 0.000 0.874 609 R HN 0.467 nan 8.270 nan 0.000 0.451 610 Q N 0.925 120.716 119.800 -0.016 0.000 2.046 610 Q HA -0.141 4.197 4.340 -0.004 0.000 0.200 610 Q C 2.102 178.108 176.000 0.009 0.000 0.975 610 Q CA 1.580 57.384 55.803 0.002 0.000 0.836 610 Q CB -0.215 28.519 28.738 -0.007 0.000 0.896 610 Q HN 0.417 nan 8.270 nan 0.000 0.428 611 L N -0.195 121.027 121.223 -0.001 0.000 1.989 611 L HA -0.229 4.109 4.340 -0.004 0.000 0.211 611 L C 2.576 179.472 176.870 0.044 0.000 1.071 611 L CA 1.299 56.140 54.840 0.002 0.000 0.749 611 L CB -1.115 40.926 42.059 -0.029 0.000 0.890 611 L HN 0.038 nan 8.230 nan 0.000 0.431 612 V N 0.320 120.285 119.914 0.085 0.000 2.223 612 V HA -0.235 3.883 4.120 -0.004 0.000 0.253 612 V C -0.762 175.451 176.094 0.198 0.000 1.061 612 V CA 2.488 64.904 62.300 0.194 0.000 1.035 612 V CB -2.022 29.892 31.823 0.151 0.000 0.653 612 V HN 0.424 nan 8.190 nan 0.000 0.454 613 P HA 0.010 nan 4.420 nan 0.000 0.258 613 P C 0.700 178.033 177.300 0.054 0.000 1.559 613 P CA 0.953 64.112 63.100 0.099 0.000 0.855 613 P CB -0.102 31.644 31.700 0.076 0.000 1.594 614 R N -0.385 120.135 120.500 0.033 0.000 2.469 614 R HA 0.210 4.547 4.340 -0.004 0.000 0.250 614 R C 1.772 178.044 176.300 -0.046 0.000 0.909 614 R CA -0.192 55.904 56.100 -0.006 0.000 1.050 614 R CB 0.479 30.772 30.300 -0.011 0.000 1.256 614 R HN -0.107 nan 8.270 nan 0.000 0.550 615 R N 0.620 121.069 120.500 -0.084 0.000 2.142 615 R HA 0.026 4.364 4.340 -0.004 0.000 0.204 615 R C 1.234 177.340 176.300 -0.324 0.000 1.059 615 R CA 1.349 57.311 56.100 -0.230 0.000 1.055 615 R CB -0.195 29.887 30.300 -0.362 0.000 0.976 615 R HN 0.292 nan 8.270 nan 0.000 0.483 616 D N 0.920 121.161 120.400 -0.266 0.000 2.158 616 D HA -0.220 4.418 4.640 -0.004 0.000 0.197 616 D C 1.800 178.086 176.300 -0.022 0.000 0.995 616 D CA 0.978 54.950 54.000 -0.046 0.000 0.846 616 D CB -0.367 40.547 40.800 0.188 0.000 0.941 616 D HN 0.046 nan 8.370 nan 0.000 0.456 617 Q N 0.656 120.447 119.800 -0.016 0.000 2.020 617 Q HA -0.143 4.195 4.340 -0.004 0.000 0.202 617 Q C 2.233 178.215 176.000 -0.031 0.000 0.982 617 Q CA 1.881 57.676 55.803 -0.013 0.000 0.838 617 Q CB -0.417 28.316 28.738 -0.009 0.000 0.899 617 Q HN 0.383 nan 8.270 nan 0.000 0.423 618 A N 1.129 123.914 122.820 -0.058 0.000 1.933 618 A HA -0.149 4.169 4.320 -0.004 0.000 0.218 618 A C 2.107 179.670 177.584 -0.035 0.000 1.175 618 A CA 1.060 53.047 52.037 -0.082 0.000 0.628 618 A CB -0.523 18.400 19.000 -0.129 0.000 0.814 618 A HN 0.398 nan 8.150 nan 0.000 0.444 619 L N -1.580 119.652 121.223 0.015 0.000 2.042 619 L HA -0.181 4.157 4.340 -0.004 0.000 0.210 619 L C 2.590 179.468 176.870 0.013 0.000 1.076 619 L CA 2.298 57.168 54.840 0.049 0.000 0.749 619 L CB -1.229 40.815 42.059 -0.024 0.000 0.893 619 L HN 0.471 nan 8.230 nan 0.000 0.432 620 M N -0.044 119.557 119.600 0.003 0.000 2.149 620 M HA -0.180 4.297 4.480 -0.004 0.000 0.261 620 M C 2.112 178.457 176.300 0.076 0.000 1.064 620 M CA 1.474 56.808 55.300 0.056 0.000 1.102 620 M CB -0.415 32.212 32.600 0.046 0.000 1.369 620 M HN 0.168 nan 8.290 nan 0.000 0.408 621 E N 0.054 120.268 120.200 0.023 0.000 2.049 621 E HA -0.217 4.131 4.350 -0.004 0.000 0.198 621 E C 1.943 178.552 176.600 0.015 0.000 1.007 621 E CA 1.460 57.859 56.400 -0.002 0.000 0.809 621 E CB -0.594 29.074 29.700 -0.053 0.000 0.749 621 E HN 0.556 nan 8.360 nan 0.000 0.450 622 E N 0.103 120.323 120.200 0.034 0.000 2.150 622 E HA -0.148 4.200 4.350 -0.004 0.000 0.193 622 E C 2.045 178.725 176.600 0.133 0.000 0.985 622 E CA 0.731 57.172 56.400 0.068 0.000 0.814 622 E CB -0.398 29.382 29.700 0.132 0.000 0.752 622 E HN 0.356 nan 8.360 nan 0.000 0.466 623 H N 0.766 119.853 119.070 0.027 0.000 2.387 623 H HA 0.042 4.596 4.556 -0.004 0.000 0.299 623 H C 1.766 177.100 175.328 0.010 0.000 1.090 623 H CA 1.520 57.583 56.048 0.025 0.000 1.332 623 H CB -0.114 29.666 29.762 0.030 0.000 1.386 623 H HN 0.144 nan 8.280 nan 0.000 0.516 624 A N 0.343 123.223 122.820 0.099 0.000 2.125 624 A HA -0.111 4.207 4.320 -0.004 0.000 0.219 624 A C 2.257 179.839 177.584 -0.003 0.000 1.156 624 A CA 1.053 53.102 52.037 0.021 0.000 0.671 624 A CB -0.214 18.795 19.000 0.016 0.000 0.794 624 A HN 0.374 nan 8.150 nan 0.000 0.459 625 R N -0.983 119.520 120.500 0.006 0.000 2.029 625 R HA -0.006 4.332 4.340 -0.004 0.000 0.210 625 R C 2.329 178.626 176.300 -0.005 0.000 1.272 625 R CA 0.804 56.896 56.100 -0.013 0.000 0.998 625 R CB -0.560 29.722 30.300 -0.029 0.000 0.823 625 R HN 0.404 nan 8.270 nan 0.000 0.481 626 Q N 1.180 120.994 119.800 0.024 0.000 2.062 626 Q HA -0.251 4.086 4.340 -0.004 0.000 0.209 626 Q C 2.010 178.016 176.000 0.010 0.000 0.996 626 Q CA 1.549 57.372 55.803 0.034 0.000 0.859 626 Q CB -0.588 28.198 28.738 0.079 0.000 0.920 626 Q HN 0.341 nan 8.270 nan 0.000 0.415 627 Q N 0.143 119.925 119.800 -0.029 0.000 2.248 627 Q HA -0.159 4.178 4.340 -0.004 0.000 0.208 627 Q C 1.904 177.844 176.000 -0.099 0.000 0.984 627 Q CA 1.332 57.051 55.803 -0.139 0.000 0.875 627 Q CB 0.128 28.564 28.738 -0.503 0.000 0.910 627 Q HN 0.477 nan 8.270 nan 0.000 0.433 628 Q N -0.595 119.163 119.800 -0.069 0.000 2.089 628 Q HA -0.008 4.330 4.340 -0.004 0.000 0.195 628 Q C 1.740 177.731 176.000 -0.015 0.000 0.963 628 Q CA 0.921 56.700 55.803 -0.041 0.000 0.834 628 Q CB -0.646 28.070 28.738 -0.038 0.000 0.906 628 Q HN 0.534 nan 8.270 nan 0.000 0.452 629 N N 1.259 119.952 118.700 -0.013 0.000 2.060 629 N HA -0.193 4.545 4.740 -0.004 0.000 0.195 629 N C 1.676 177.197 175.510 0.017 0.000 1.028 629 N CA 1.142 54.189 53.050 -0.005 0.000 0.861 629 N CB -0.019 38.463 38.487 -0.009 0.000 1.029 629 N HN 0.159 nan 8.380 nan 0.000 0.428 630 E N 0.875 121.094 120.200 0.032 0.000 2.153 630 E HA -0.151 4.197 4.350 -0.004 0.000 0.194 630 E C 1.909 178.570 176.600 0.100 0.000 0.988 630 E CA 0.597 57.040 56.400 0.072 0.000 0.811 630 E CB -0.117 29.630 29.700 0.078 0.000 0.746 630 E HN 0.346 nan 8.360 nan 0.000 0.466 631 R N 0.397 120.931 120.500 0.057 0.000 2.148 631 R HA -0.050 4.288 4.340 -0.004 0.000 0.227 631 R C 2.345 178.690 176.300 0.075 0.000 1.103 631 R CA 0.608 56.740 56.100 0.055 0.000 0.983 631 R CB -0.028 30.282 30.300 0.017 0.000 0.874 631 R HN 0.148 nan 8.270 nan 0.000 0.451 632 L N -0.441 120.824 121.223 0.069 0.000 2.095 632 L HA -0.024 4.314 4.340 -0.004 0.000 0.204 632 L C 2.528 179.479 176.870 0.135 0.000 1.080 632 L CA 0.919 55.811 54.840 0.085 0.000 0.759 632 L CB -0.331 41.754 42.059 0.043 0.000 0.914 632 L HN 0.100 nan 8.230 nan 0.000 0.439 633 R N 0.268 120.836 120.500 0.113 0.000 2.103 633 R HA -0.178 4.160 4.340 -0.004 0.000 0.242 633 R C 2.360 178.885 176.300 0.376 0.000 1.142 633 R CA 1.374 57.560 56.100 0.144 0.000 0.960 633 R CB -0.252 29.996 30.300 -0.087 0.000 0.858 633 R HN 0.264 nan 8.270 nan 0.000 0.439 634 K N 0.305 120.911 120.400 0.343 0.000 2.009 634 K HA -0.172 4.146 4.320 -0.004 0.000 0.210 634 K C 2.224 178.915 176.600 0.152 0.000 1.049 634 K CA 1.263 57.680 56.287 0.216 0.000 0.929 634 K CB -0.100 32.465 32.500 0.109 0.000 0.714 634 K HN 0.205 nan 8.250 nan 0.000 0.440 635 Q N -0.049 119.831 119.800 0.132 0.000 2.096 635 Q HA -0.161 4.177 4.340 -0.004 0.000 0.204 635 Q C 2.006 178.068 176.000 0.104 0.000 0.982 635 Q CA 1.331 57.190 55.803 0.094 0.000 0.850 635 Q CB -0.392 28.394 28.738 0.080 0.000 0.901 635 Q HN 0.276 nan 8.270 nan 0.000 0.422 636 F N 0.782 120.755 119.950 0.038 0.000 2.161 636 F HA -0.144 4.381 4.527 -0.004 0.000 0.300 636 F C 2.084 177.914 175.800 0.051 0.000 1.089 636 F CA 1.609 59.626 58.000 0.029 0.000 1.282 636 F CB -0.425 38.588 39.000 0.021 0.000 1.010 636 F HN 0.110 nan 8.300 nan 0.000 0.485 637 G N -0.380 108.534 108.800 0.190 0.000 2.433 637 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.216 637 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.216 637 G C 1.847 176.757 174.900 0.017 0.000 1.186 637 G CA 0.793 45.967 45.100 0.123 0.000 0.779 637 G HN 0.556 nan 8.290 nan 0.000 0.543 638 A N -0.297 122.529 122.820 0.010 0.000 1.978 638 A HA -0.068 4.250 4.320 -0.004 0.000 0.220 638 A C 2.412 179.960 177.584 -0.060 0.000 1.170 638 A CA 1.954 53.982 52.037 -0.016 0.000 0.636 638 A CB -0.241 18.755 19.000 -0.007 0.000 0.810 638 A HN 0.389 nan 8.150 nan 0.000 0.448 639 Q N -0.868 118.859 119.800 -0.122 0.000 1.967 639 Q HA 0.077 4.415 4.340 -0.004 0.000 0.196 639 Q C 2.513 178.374 176.000 -0.232 0.000 0.978 639 Q CA 1.411 57.105 55.803 -0.181 0.000 0.833 639 Q CB -0.975 27.620 28.738 -0.238 0.000 0.898 639 Q HN 0.558 nan 8.270 nan 0.000 0.446 640 A N 1.682 124.267 122.820 -0.392 0.000 2.070 640 A HA -0.176 4.142 4.320 -0.004 0.000 0.220 640 A C 1.656 179.020 177.584 -0.367 0.000 1.159 640 A CA 1.546 53.313 52.037 -0.451 0.000 0.656 640 A CB -0.474 18.129 19.000 -0.662 0.000 0.800 640 A HN 0.322 nan 8.150 nan 0.000 0.453 641 N N -0.358 118.263 118.700 -0.132 0.000 2.457 641 N HA -0.055 4.683 4.740 -0.004 0.000 0.180 641 N C 1.449 176.959 175.510 0.000 0.000 1.050 641 N CA 1.535 54.606 53.050 0.034 0.000 0.906 641 N CB -0.005 38.562 38.487 0.133 0.000 0.968 641 N HN 0.544 nan 8.380 nan 0.000 0.445 642 V N -2.793 117.100 119.914 -0.035 0.000 3.379 642 V HA 0.245 4.363 4.120 -0.004 0.000 0.249 642 V C 1.802 177.918 176.094 0.036 0.000 1.184 642 V CA 0.211 62.532 62.300 0.036 0.000 1.106 642 V CB -0.362 31.505 31.823 0.072 0.000 0.826 642 V HN -0.013 nan 8.190 nan 0.000 0.465 643 I N 2.443 122.974 120.570 -0.064 0.000 2.133 643 I HA -0.008 4.160 4.170 -0.004 0.000 0.238 643 I C 2.921 178.954 176.117 -0.140 0.000 1.074 643 I CA 1.945 63.182 61.300 -0.104 0.000 1.342 643 I CB -1.237 36.666 38.000 -0.161 0.000 1.053 643 I HN 0.388 nan 8.210 nan 0.000 0.404 644 G N 2.591 111.158 108.800 -0.388 0.000 2.732 644 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.222 644 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.222 644 G C -0.519 174.272 174.900 -0.182 0.000 1.203 644 G CA 1.441 46.173 45.100 -0.614 0.000 0.780 644 G HN 0.341 nan 8.290 nan 0.000 0.621 645 P HA -0.025 nan 4.420 nan 0.000 0.237 645 P C 0.888 178.206 177.300 0.030 0.000 1.178 645 P CA 0.492 63.625 63.100 0.054 0.000 0.766 645 P CB -0.107 31.646 31.700 0.088 0.000 0.876 646 W N 0.640 121.866 121.300 -0.122 0.000 2.519 646 W HA 0.031 4.688 4.660 -0.004 0.000 0.266 646 W C 2.123 178.572 176.519 -0.117 0.000 1.253 646 W CA 0.730 57.975 57.345 -0.165 0.000 1.274 646 W CB -0.459 28.753 29.460 -0.412 0.000 1.114 646 W HN -0.187 nan 8.180 nan 0.000 0.596 647 I N -0.493 120.151 120.570 0.124 0.000 2.193 647 I HA -0.326 3.842 4.170 -0.004 0.000 0.240 647 I C 2.753 178.828 176.117 -0.071 0.000 1.084 647 I CA 1.327 62.639 61.300 0.020 0.000 1.365 647 I CB -0.885 37.164 38.000 0.082 0.000 1.064 647 I HN -0.055 nan 8.210 nan 0.000 0.410 648 Q N 1.202 120.980 119.800 -0.038 0.000 2.050 648 Q HA -0.231 4.106 4.340 -0.004 0.000 0.202 648 Q C 2.285 178.212 176.000 -0.122 0.000 0.980 648 Q CA 3.013 58.784 55.803 -0.053 0.000 0.840 648 Q CB -0.429 28.311 28.738 0.003 0.000 0.898 648 Q HN 0.630 nan 8.270 nan 0.000 0.424 649 T N -0.662 113.789 114.554 -0.171 0.000 2.759 649 T HA -0.111 4.237 4.350 -0.004 0.000 0.269 649 T C 1.794 176.288 174.700 -0.343 0.000 1.042 649 T CA 1.181 63.127 62.100 -0.256 0.000 1.140 649 T CB -0.079 68.603 68.868 -0.309 0.000 0.864 649 T HN 0.111 nan 8.240 nan 0.000 0.455 650 K N 0.694 120.856 120.400 -0.398 0.000 2.057 650 K HA 0.140 4.457 4.320 -0.004 0.000 0.206 650 K C 2.417 178.856 176.600 -0.269 0.000 1.050 650 K CA 0.859 56.906 56.287 -0.399 0.000 0.935 650 K CB -0.483 31.765 32.500 -0.420 0.000 0.715 650 K HN 0.362 nan 8.250 nan 0.000 0.439 651 M N 1.173 120.655 119.600 -0.197 0.000 2.195 651 M HA -0.162 4.315 4.480 -0.004 0.000 0.260 651 M C 1.944 178.165 176.300 -0.132 0.000 1.066 651 M CA 1.396 56.612 55.300 -0.141 0.000 1.089 651 M CB -0.770 31.769 32.600 -0.102 0.000 1.377 651 M HN 0.204 nan 8.290 nan 0.000 0.411 652 E N 0.507 120.618 120.200 -0.148 0.000 2.047 652 E HA -0.167 4.181 4.350 -0.004 0.000 0.191 652 E C 1.774 178.282 176.600 -0.152 0.000 0.987 652 E CA 1.016 57.336 56.400 -0.134 0.000 0.799 652 E CB 0.095 29.714 29.700 -0.135 0.000 0.752 652 E HN 0.504 nan 8.360 nan 0.000 0.449 653 E N 0.149 120.216 120.200 -0.220 0.000 2.204 653 E HA -0.108 4.240 4.350 -0.004 0.000 0.194 653 E C 1.653 178.139 176.600 -0.189 0.000 0.989 653 E CA 0.458 56.705 56.400 -0.254 0.000 0.824 653 E CB -0.027 29.398 29.700 -0.457 0.000 0.756 653 E HN 0.353 nan 8.360 nan 0.000 0.477 654 I N 0.505 120.980 120.570 -0.159 0.000 3.699 654 I HA 0.018 4.186 4.170 -0.004 0.000 0.306 654 I C 1.404 177.483 176.117 -0.064 0.000 1.320 654 I CA 0.134 61.375 61.300 -0.098 0.000 1.220 654 I CB 0.094 38.035 38.000 -0.099 0.000 1.075 654 I HN -0.000 nan 8.210 nan 0.000 0.437 655 G N -0.075 108.686 108.800 -0.065 0.000 3.430 655 G HA2 0.219 4.177 3.960 -0.004 0.000 0.222 655 G HA3 0.219 4.177 3.960 -0.004 0.000 0.222 655 G C 0.859 175.736 174.900 -0.037 0.000 1.102 655 G CA -0.299 44.774 45.100 -0.046 0.000 0.927 655 G HN 0.106 nan 8.290 nan 0.000 0.597 656 R N -0.622 119.851 120.500 -0.045 0.000 2.417 656 R HA 0.726 5.064 4.340 -0.004 0.000 0.189 656 R C 1.312 177.621 176.300 0.015 0.000 1.249 656 R CA -0.171 55.916 56.100 -0.021 0.000 1.171 656 R CB 0.157 30.433 30.300 -0.040 0.000 2.071 656 R HN 0.060 nan 8.270 nan 0.000 0.537 657 I N -1.313 119.293 120.570 0.060 0.000 4.624 657 I HA -0.479 3.689 4.170 -0.004 0.000 0.049 657 I C 1.345 177.531 176.117 0.115 0.000 0.621 657 I CA 1.730 63.114 61.300 0.141 0.000 0.836 657 I CB -1.309 36.792 38.000 0.169 0.000 0.765 657 I HN 0.495 nan 8.210 nan 0.000 0.159 658 S N 1.464 117.204 115.700 0.066 0.000 2.557 658 S HA -0.126 4.342 4.470 -0.004 0.000 0.267 658 S C 1.336 175.956 174.600 0.034 0.000 0.972 658 S CA 1.556 59.781 58.200 0.041 0.000 0.963 658 S CB -0.671 62.542 63.200 0.022 0.000 0.739 658 S HN 0.653 nan 8.310 nan 0.000 0.534 659 I N -2.420 118.179 120.570 0.047 0.000 4.327 659 I HA 0.340 4.507 4.170 -0.004 0.000 0.331 659 I C 0.518 176.661 176.117 0.043 0.000 1.348 659 I CA -0.043 61.278 61.300 0.035 0.000 1.152 659 I CB -0.450 37.567 38.000 0.028 0.000 1.151 659 I HN -0.060 nan 8.210 nan 0.000 0.410 660 E N 1.376 121.616 120.200 0.068 0.000 3.473 660 E HA 0.107 4.455 4.350 -0.004 0.000 0.309 660 E C 1.287 177.924 176.600 0.060 0.000 1.502 660 E CA 0.213 56.665 56.400 0.087 0.000 1.525 660 E CB 0.553 30.337 29.700 0.140 0.000 1.183 660 E HN 0.277 nan 8.360 nan 0.000 0.757 661 M N -0.423 119.228 119.600 0.086 0.000 2.216 661 M HA -0.083 4.394 4.480 -0.004 0.000 0.264 661 M C 2.224 178.572 176.300 0.080 0.000 1.080 661 M CA 1.431 56.780 55.300 0.083 0.000 1.153 661 M CB -0.451 32.211 32.600 0.103 0.000 1.356 661 M HN 0.542 nan 8.290 nan 0.000 0.432 662 H N -0.669 118.429 119.070 0.046 0.000 2.344 662 H HA 0.202 4.756 4.556 -0.004 0.000 0.307 662 H C 1.593 176.947 175.328 0.043 0.000 1.057 662 H CA 1.593 57.673 56.048 0.054 0.000 1.373 662 H CB -0.117 29.698 29.762 0.088 0.000 1.421 662 H HN 0.185 nan 8.280 nan 0.000 0.532 663 G N -1.548 106.854 108.800 -0.663 0.000 2.449 663 G HA2 0.307 4.264 3.960 -0.004 0.000 0.192 663 G HA3 0.307 4.264 3.960 -0.004 0.000 0.192 663 G C 0.650 175.409 174.900 -0.235 0.000 1.776 663 G CA 0.611 45.282 45.100 -0.715 0.000 0.699 663 G HN 0.425 nan 8.290 nan 0.000 0.745 664 T N -0.940 113.557 114.554 -0.096 0.000 3.878 664 T HA 0.110 4.457 4.350 -0.004 0.000 0.313 664 T C 1.823 176.528 174.700 0.009 0.000 0.917 664 T CA 0.166 62.247 62.100 -0.032 0.000 1.190 664 T CB -0.205 68.647 68.868 -0.026 0.000 1.068 664 T HN 0.047 nan 8.240 nan 0.000 0.494 665 L N 1.681 122.923 121.223 0.031 0.000 2.433 665 L HA 0.288 4.625 4.340 -0.004 0.000 0.200 665 L C 2.647 179.539 176.870 0.036 0.000 1.059 665 L CA 0.420 55.281 54.840 0.036 0.000 0.835 665 L CB -0.256 41.829 42.059 0.044 0.000 1.076 665 L HN 0.210 nan 8.230 nan 0.000 0.481 666 E N 0.727 120.970 120.200 0.072 0.000 2.013 666 E HA -0.281 4.066 4.350 -0.004 0.000 0.202 666 E C 1.056 177.647 176.600 -0.014 0.000 1.018 666 E CA 2.032 58.465 56.400 0.055 0.000 0.834 666 E CB -1.042 28.729 29.700 0.118 0.000 0.770 666 E HN 0.397 nan 8.360 nan 0.000 0.459 667 D N 0.449 120.848 120.400 -0.002 0.000 2.384 667 D HA -0.121 4.517 4.640 -0.004 0.000 0.222 667 D C 1.817 177.933 176.300 -0.306 0.000 0.976 667 D CA 0.800 54.720 54.000 -0.133 0.000 0.915 667 D CB 0.086 40.882 40.800 -0.006 0.000 0.896 667 D HN 0.330 nan 8.370 nan 0.000 0.523 668 Q N 0.139 119.860 119.800 -0.133 0.000 2.387 668 Q HA -0.012 4.326 4.340 -0.004 0.000 0.208 668 Q C 2.042 178.021 176.000 -0.036 0.000 0.935 668 Q CA -0.166 55.607 55.803 -0.050 0.000 0.891 668 Q CB -0.082 28.666 28.738 0.015 0.000 1.007 668 Q HN 0.177 nan 8.270 nan 0.000 0.548 669 L N 2.284 123.486 121.223 -0.035 0.000 2.093 669 L HA -0.148 4.190 4.340 -0.004 0.000 0.208 669 L C 2.127 178.972 176.870 -0.042 0.000 1.085 669 L CA 1.994 56.825 54.840 -0.016 0.000 0.755 669 L CB -1.155 40.901 42.059 -0.005 0.000 0.904 669 L HN 0.351 nan 8.230 nan 0.000 0.435 670 N N -0.106 118.530 118.700 -0.107 0.000 2.049 670 N HA -0.289 4.449 4.740 -0.004 0.000 0.198 670 N C 1.776 177.205 175.510 -0.136 0.000 1.030 670 N CA 2.091 55.046 53.050 -0.158 0.000 0.870 670 N CB -0.144 38.182 38.487 -0.268 0.000 1.045 670 N HN 0.402 nan 8.380 nan 0.000 0.434 671 H N -0.625 118.421 119.070 -0.041 0.000 2.535 671 H HA 0.130 4.684 4.556 -0.004 0.000 0.273 671 H C 1.889 177.155 175.328 -0.103 0.000 0.983 671 H CA 0.525 56.504 56.048 -0.116 0.000 1.238 671 H CB -0.038 29.724 29.762 0.000 0.000 1.412 671 H HN 0.311 nan 8.280 nan 0.000 0.562 672 L N 0.130 121.406 121.223 0.089 0.000 2.131 672 L HA -0.058 4.280 4.340 -0.004 0.000 0.206 672 L C 2.381 179.273 176.870 0.037 0.000 1.087 672 L CA 0.423 55.319 54.840 0.095 0.000 0.767 672 L CB -0.043 42.066 42.059 0.083 0.000 0.917 672 L HN 0.023 nan 8.230 nan 0.000 0.441 673 R N 0.011 120.513 120.500 0.003 0.000 2.159 673 R HA -0.162 4.176 4.340 -0.004 0.000 0.237 673 R C 2.038 178.319 176.300 -0.032 0.000 1.131 673 R CA 0.921 57.017 56.100 -0.007 0.000 0.982 673 R CB -0.674 29.617 30.300 -0.014 0.000 0.868 673 R HN 0.426 nan 8.270 nan 0.000 0.453 674 Q N -0.166 119.573 119.800 -0.102 0.000 2.008 674 Q HA -0.068 4.270 4.340 -0.004 0.000 0.196 674 Q C 1.818 177.662 176.000 -0.261 0.000 0.973 674 Q CA 1.372 57.042 55.803 -0.221 0.000 0.826 674 Q CB -0.162 28.345 28.738 -0.385 0.000 0.894 674 Q HN 0.302 nan 8.270 nan 0.000 0.439 675 Y N 1.291 121.633 120.300 0.071 0.000 2.333 675 Y HA -0.132 4.416 4.550 -0.004 0.000 0.290 675 Y C 2.335 178.274 175.900 0.065 0.000 1.144 675 Y CA 1.071 59.200 58.100 0.049 0.000 1.228 675 Y CB -0.236 38.218 38.460 -0.011 0.000 0.985 675 Y HN 0.188 nan 8.280 nan 0.000 0.542 676 E N 1.145 121.426 120.200 0.136 0.000 2.031 676 E HA -0.233 4.114 4.350 -0.004 0.000 0.193 676 E C 2.149 178.825 176.600 0.125 0.000 0.994 676 E CA 1.258 57.724 56.400 0.110 0.000 0.800 676 E CB -0.219 29.523 29.700 0.070 0.000 0.752 676 E HN 0.433 nan 8.360 nan 0.000 0.447 677 K N 0.040 120.495 120.400 0.091 0.000 2.113 677 K HA -0.135 4.183 4.320 -0.004 0.000 0.208 677 K C 2.369 179.060 176.600 0.152 0.000 1.047 677 K CA 1.476 57.818 56.287 0.091 0.000 0.928 677 K CB -0.175 32.351 32.500 0.044 0.000 0.716 677 K HN -0.046 nan 8.250 nan 0.000 0.446 678 S N 0.346 116.177 115.700 0.219 0.000 2.356 678 S HA -0.088 4.380 4.470 -0.004 0.000 0.223 678 S C 1.815 176.729 174.600 0.524 0.000 1.032 678 S CA 1.077 59.523 58.200 0.410 0.000 1.005 678 S CB -0.116 63.396 63.200 0.521 0.000 0.867 678 S HN 0.232 nan 8.310 nan 0.000 0.449 679 I N 1.229 122.062 120.570 0.438 0.000 2.142 679 I HA -0.096 4.071 4.170 -0.004 0.000 0.240 679 I C 2.395 178.726 176.117 0.356 0.000 1.078 679 I CA 1.067 62.610 61.300 0.405 0.000 1.343 679 I CB -1.699 36.403 38.000 0.169 0.000 1.046 679 I HN 0.147 nan 8.210 nan 0.000 0.405 680 V N 1.634 121.690 119.914 0.235 0.000 2.469 680 V HA -0.306 3.811 4.120 -0.004 0.000 0.251 680 V C 2.371 178.550 176.094 0.140 0.000 1.064 680 V CA 2.173 64.577 62.300 0.174 0.000 1.066 680 V CB -0.947 30.948 31.823 0.120 0.000 0.667 680 V HN 0.479 nan 8.190 nan 0.000 0.461 681 N N -0.277 118.506 118.700 0.138 0.000 2.039 681 N HA -0.253 4.485 4.740 -0.004 0.000 0.193 681 N C 1.863 177.382 175.510 0.016 0.000 1.044 681 N CA 2.176 55.268 53.050 0.069 0.000 0.847 681 N CB -0.505 38.028 38.487 0.077 0.000 1.030 681 N HN 0.534 nan 8.380 nan 0.000 0.422 682 Y N 1.350 121.597 120.300 -0.088 0.000 2.207 682 Y HA -0.246 4.302 4.550 -0.004 0.000 0.287 682 Y C 2.352 178.110 175.900 -0.237 0.000 1.156 682 Y CA 1.968 59.900 58.100 -0.281 0.000 1.182 682 Y CB -0.239 37.884 38.460 -0.561 0.000 0.979 682 Y HN 0.119 nan 8.280 nan 0.000 0.521 683 K N 0.174 120.631 120.400 0.095 0.000 2.097 683 K HA -0.268 4.050 4.320 -0.004 0.000 0.223 683 K C -1.103 175.384 176.600 -0.189 0.000 1.049 683 K CA 2.498 58.778 56.287 -0.012 0.000 0.956 683 K CB -1.299 31.261 32.500 0.100 0.000 0.746 683 K HN 0.258 nan 8.250 nan 0.000 0.461 684 P HA -0.059 nan 4.420 nan 0.000 0.242 684 P C -0.018 177.158 177.300 -0.207 0.000 1.197 684 P CA 1.001 63.999 63.100 -0.169 0.000 0.765 684 P CB 0.135 31.753 31.700 -0.137 0.000 0.936 685 K N -0.232 119.998 120.400 -0.283 0.000 2.116 685 K HA 0.009 4.327 4.320 -0.004 0.000 0.203 685 K C 2.048 178.495 176.600 -0.256 0.000 1.052 685 K CA 0.743 56.870 56.287 -0.267 0.000 0.952 685 K CB -0.306 32.007 32.500 -0.311 0.000 0.729 685 K HN 0.061 nan 8.250 nan 0.000 0.446 686 I N 2.566 122.921 120.570 -0.358 0.000 2.194 686 I HA -0.306 3.862 4.170 -0.004 0.000 0.246 686 I C 1.634 177.626 176.117 -0.209 0.000 1.093 686 I CA 1.723 62.792 61.300 -0.386 0.000 1.355 686 I CB -0.964 36.623 38.000 -0.689 0.000 1.046 686 I HN 0.238 nan 8.210 nan 0.000 0.413 687 D N 0.290 120.591 120.400 -0.166 0.000 2.123 687 D HA -0.153 4.485 4.640 -0.004 0.000 0.200 687 D C 2.170 178.430 176.300 -0.067 0.000 0.976 687 D CA 0.828 54.774 54.000 -0.090 0.000 0.831 687 D CB -0.172 40.582 40.800 -0.077 0.000 0.974 687 D HN 0.355 nan 8.370 nan 0.000 0.469 688 Q N 0.729 120.473 119.800 -0.092 0.000 2.135 688 Q HA -0.065 4.273 4.340 -0.004 0.000 0.204 688 Q C 2.662 178.646 176.000 -0.027 0.000 0.981 688 Q CA 0.409 56.173 55.803 -0.065 0.000 0.856 688 Q CB -0.604 28.080 28.738 -0.090 0.000 0.902 688 Q HN 0.407 nan 8.270 nan 0.000 0.425 689 L N 1.136 122.331 121.223 -0.047 0.000 2.043 689 L HA -0.218 4.119 4.340 -0.004 0.000 0.212 689 L C 2.184 179.144 176.870 0.150 0.000 1.075 689 L CA 1.246 56.101 54.840 0.024 0.000 0.752 689 L CB -0.558 41.461 42.059 -0.067 0.000 0.891 689 L HN 0.209 nan 8.230 nan 0.000 0.432 690 E N 0.059 120.318 120.200 0.099 0.000 2.273 690 E HA -0.181 4.167 4.350 -0.004 0.000 0.198 690 E C 2.066 178.728 176.600 0.104 0.000 1.002 690 E CA 1.345 57.820 56.400 0.124 0.000 0.828 690 E CB -0.354 29.383 29.700 0.063 0.000 0.747 690 E HN 0.604 nan 8.360 nan 0.000 0.491 691 G N 1.048 109.892 108.800 0.073 0.000 2.490 691 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.211 691 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.211 691 G C 1.104 176.049 174.900 0.076 0.000 1.159 691 G CA 0.402 45.531 45.100 0.049 0.000 0.819 691 G HN 0.138 nan 8.290 nan 0.000 0.539 692 D N -0.347 120.124 120.400 0.118 0.000 2.126 692 D HA -0.166 4.471 4.640 -0.004 0.000 0.190 692 D C 1.972 178.393 176.300 0.202 0.000 1.001 692 D CA 1.281 55.387 54.000 0.176 0.000 0.841 692 D CB -0.305 40.664 40.800 0.282 0.000 0.949 692 D HN 0.485 nan 8.370 nan 0.000 0.446 693 H N -0.368 118.761 119.070 0.099 0.000 2.321 693 H HA -0.128 4.426 4.556 -0.004 0.000 0.300 693 H C 2.153 177.448 175.328 -0.054 0.000 1.087 693 H CA 0.858 56.894 56.048 -0.019 0.000 1.319 693 H CB 0.312 30.084 29.762 0.017 0.000 1.379 693 H HN 0.043 nan 8.280 nan 0.000 0.501 694 Q N 0.314 120.126 119.800 0.019 0.000 2.045 694 Q HA -0.183 4.155 4.340 -0.004 0.000 0.206 694 Q C 2.182 178.143 176.000 -0.066 0.000 0.991 694 Q CA 1.465 57.229 55.803 -0.066 0.000 0.851 694 Q CB -0.170 28.546 28.738 -0.036 0.000 0.911 694 Q HN 0.600 nan 8.270 nan 0.000 0.418 695 Q N -0.330 119.454 119.800 -0.027 0.000 2.437 695 Q HA -0.001 4.336 4.340 -0.004 0.000 0.210 695 Q C 2.065 178.032 176.000 -0.055 0.000 0.972 695 Q CA 0.513 56.294 55.803 -0.037 0.000 0.903 695 Q CB 0.008 28.737 28.738 -0.015 0.000 0.967 695 Q HN 0.480 nan 8.270 nan 0.000 0.486 696 I N 0.245 120.780 120.570 -0.058 0.000 2.339 696 I HA -0.200 3.967 4.170 -0.004 0.000 0.245 696 I C 2.110 178.103 176.117 -0.207 0.000 1.096 696 I CA 0.649 61.886 61.300 -0.106 0.000 1.408 696 I CB -0.083 37.873 38.000 -0.073 0.000 1.092 696 I HN 0.118 nan 8.210 nan 0.000 0.423 697 Q N 0.735 120.389 119.800 -0.244 0.000 2.226 697 Q HA -0.166 4.172 4.340 -0.004 0.000 0.204 697 Q C 1.757 177.599 176.000 -0.263 0.000 0.975 697 Q CA 1.071 56.666 55.803 -0.347 0.000 0.866 697 Q CB -0.173 28.331 28.738 -0.391 0.000 0.915 697 Q HN 0.527 nan 8.270 nan 0.000 0.440 698 E N -0.006 120.086 120.200 -0.179 0.000 2.371 698 E HA 0.040 4.387 4.350 -0.004 0.000 0.194 698 E C 1.326 177.848 176.600 -0.129 0.000 1.012 698 E CA 0.587 56.907 56.400 -0.133 0.000 0.860 698 E CB 0.055 29.698 29.700 -0.096 0.000 0.811 698 E HN 0.246 nan 8.360 nan 0.000 0.502 699 A N 1.338 124.070 122.820 -0.147 0.000 2.251 699 A HA 0.066 4.384 4.320 -0.004 0.000 0.209 699 A C 0.784 178.279 177.584 -0.148 0.000 1.187 699 A CA -0.200 51.759 52.037 -0.131 0.000 0.823 699 A CB -0.157 18.777 19.000 -0.110 0.000 0.846 699 A HN 0.140 nan 8.150 nan 0.000 0.486 700 L N -1.101 119.996 121.223 -0.212 0.000 3.829 700 L HA -0.219 4.119 4.340 -0.004 0.000 0.440 700 L C 0.109 176.918 176.870 -0.102 0.000 1.192 700 L CA 0.985 55.702 54.840 -0.204 0.000 0.848 700 L CB -2.723 39.343 42.059 0.012 0.000 1.744 700 L HN 0.710 nan 8.230 nan 0.000 0.920 701 I N -4.780 115.669 120.570 -0.201 0.000 2.525 701 I HA 0.652 4.820 4.170 -0.004 0.000 0.301 701 I C 0.777 176.735 176.117 -0.265 0.000 0.992 701 I CA -0.262 60.992 61.300 -0.077 0.000 1.162 701 I CB 1.256 39.238 38.000 -0.030 0.000 1.332 701 I HN -0.076 nan 8.210 nan 0.000 0.458 702 F N 0.467 120.408 119.950 -0.016 0.000 2.658 702 F HA 0.125 4.650 4.527 -0.004 0.000 0.293 702 F C 0.745 176.507 175.800 -0.065 0.000 0.986 702 F CA -0.095 57.886 58.000 -0.031 0.000 1.182 702 F CB 0.007 38.997 39.000 -0.017 0.000 0.965 702 F HN 0.546 nan 8.300 nan 0.000 0.659 703 D N 1.626 122.121 120.400 0.158 0.000 2.606 703 D HA -0.142 4.496 4.640 -0.004 0.000 0.234 703 D C -0.168 176.110 176.300 -0.037 0.000 1.140 703 D CA 0.171 54.200 54.000 0.049 0.000 1.182 703 D CB -0.820 40.006 40.800 0.043 0.000 1.130 703 D HN 0.083 nan 8.370 nan 0.000 0.485 704 N N 1.986 120.652 118.700 -0.058 0.000 2.406 704 N HA -0.054 4.683 4.740 -0.004 0.000 0.269 704 N C -0.109 175.350 175.510 -0.085 0.000 1.210 704 N CA -0.043 52.948 53.050 -0.099 0.000 0.966 704 N CB 0.354 38.811 38.487 -0.050 0.000 1.293 704 N HN 0.316 nan 8.380 nan 0.000 0.491 705 K N 2.307 122.591 120.400 -0.193 0.000 2.708 705 K HA 0.105 4.423 4.320 -0.004 0.000 0.219 705 K C 0.204 176.813 176.600 0.015 0.000 1.068 705 K CA 0.074 56.304 56.287 -0.095 0.000 1.212 705 K CB 0.391 32.839 32.500 -0.086 0.000 0.978 705 K HN 0.633 nan 8.250 nan 0.000 0.475 706 H N -2.432 116.682 119.070 0.073 0.000 2.089 706 H HA 0.044 4.598 4.556 -0.004 0.000 0.206 706 H C 0.558 175.944 175.328 0.097 0.000 0.872 706 H CA -0.372 55.724 56.048 0.080 0.000 0.979 706 H CB 0.853 30.671 29.762 0.092 0.000 1.266 706 H HN -0.034 nan 8.280 nan 0.000 0.389 707 T N 0.287 114.998 114.554 0.262 0.000 2.882 707 T HA 0.068 4.416 4.350 -0.004 0.000 0.287 707 T C 0.547 175.337 174.700 0.149 0.000 1.014 707 T CA -0.232 62.012 62.100 0.240 0.000 1.049 707 T CB 0.563 69.642 68.868 0.352 0.000 1.001 707 T HN 0.334 nan 8.240 nan 0.000 0.525 708 N N 1.149 119.893 118.700 0.073 0.000 2.203 708 N HA 0.226 4.963 4.740 -0.004 0.000 0.207 708 N C -0.022 175.405 175.510 -0.139 0.000 1.130 708 N CA -0.081 52.929 53.050 -0.066 0.000 0.861 708 N CB 0.566 38.944 38.487 -0.182 0.000 1.005 708 N HN 0.478 nan 8.380 nan 0.000 0.507 709 Y N 0.996 121.399 120.300 0.173 0.000 2.344 709 Y HA 0.209 4.757 4.550 -0.004 0.000 0.261 709 Y C 1.216 177.273 175.900 0.260 0.000 1.080 709 Y CA 0.992 59.224 58.100 0.220 0.000 1.151 709 Y CB -0.468 38.084 38.460 0.153 0.000 1.059 709 Y HN 0.030 nan 8.280 nan 0.000 0.490 710 T N -2.839 112.010 114.554 0.491 0.000 0.541 710 T HA -0.234 4.114 4.350 -0.004 0.000 0.774 710 T C 0.347 175.231 174.700 0.306 0.000 0.992 710 T CA 0.325 62.638 62.100 0.354 0.000 4.077 710 T CB -0.822 68.126 68.868 0.132 0.000 2.303 710 T HN 0.209 nan 8.240 nan 0.000 0.398 711 M N 0.896 120.609 119.600 0.188 0.000 2.156 711 M HA 0.011 4.489 4.480 -0.004 0.000 0.264 711 M C 2.352 178.751 176.300 0.165 0.000 1.067 711 M CA 2.026 57.434 55.300 0.180 0.000 1.131 711 M CB -1.498 31.157 32.600 0.092 0.000 1.368 711 M HN 0.772 nan 8.290 nan 0.000 0.416 712 E N -0.447 119.822 120.200 0.116 0.000 2.160 712 E HA -0.194 4.154 4.350 -0.004 0.000 0.195 712 E C 1.930 178.647 176.600 0.195 0.000 0.991 712 E CA 1.152 57.618 56.400 0.110 0.000 0.810 712 E CB -0.666 29.055 29.700 0.035 0.000 0.742 712 E HN 0.537 nan 8.360 nan 0.000 0.466 713 H N -0.014 119.143 119.070 0.145 0.000 2.389 713 H HA -0.016 4.538 4.556 -0.004 0.000 0.299 713 H C 2.191 177.621 175.328 0.170 0.000 1.081 713 H CA 0.628 56.775 56.048 0.165 0.000 1.345 713 H CB -0.189 29.704 29.762 0.218 0.000 1.393 713 H HN 0.103 nan 8.280 nan 0.000 0.520 714 I N 0.696 121.433 120.570 0.278 0.000 2.163 714 I HA -0.209 3.959 4.170 -0.004 0.000 0.240 714 I C 2.650 178.900 176.117 0.221 0.000 1.081 714 I CA 1.152 62.563 61.300 0.184 0.000 1.353 714 I CB -0.276 37.773 38.000 0.083 0.000 1.054 714 I HN 0.043 nan 8.210 nan 0.000 0.407 715 R N -0.296 120.322 120.500 0.196 0.000 2.082 715 R HA -0.154 4.184 4.340 -0.004 0.000 0.234 715 R C 2.282 178.703 176.300 0.201 0.000 1.136 715 R CA 1.812 58.029 56.100 0.194 0.000 0.935 715 R CB -0.754 29.637 30.300 0.152 0.000 0.842 715 R HN 0.206 nan 8.270 nan 0.000 0.430 716 V N 0.066 120.089 119.914 0.182 0.000 2.358 716 V HA -0.162 3.956 4.120 -0.004 0.000 0.246 716 V C 2.370 178.548 176.094 0.140 0.000 1.047 716 V CA 2.112 64.504 62.300 0.152 0.000 1.035 716 V CB -0.915 31.001 31.823 0.155 0.000 0.658 716 V HN 0.598 nan 8.190 nan 0.000 0.452 717 G N -1.258 107.641 108.800 0.165 0.000 2.421 717 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.216 717 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.216 717 G C 1.515 176.480 174.900 0.110 0.000 1.171 717 G CA 0.757 45.930 45.100 0.122 0.000 0.775 717 G HN 0.563 nan 8.290 nan 0.000 0.543 718 W N 1.366 122.687 121.300 0.035 0.000 2.378 718 W HA -0.013 4.645 4.660 -0.004 0.000 0.313 718 W C 2.181 178.727 176.519 0.045 0.000 1.197 718 W CA 1.504 58.870 57.345 0.036 0.000 1.304 718 W CB 0.072 29.553 29.460 0.034 0.000 1.148 718 W HN 0.246 nan 8.180 nan 0.000 0.494 719 E N -0.099 120.198 120.200 0.162 0.000 2.274 719 E HA -0.204 4.144 4.350 -0.004 0.000 0.194 719 E C 1.940 178.549 176.600 0.014 0.000 0.996 719 E CA 0.767 57.222 56.400 0.091 0.000 0.840 719 E CB -0.420 29.367 29.700 0.146 0.000 0.772 719 E HN 0.435 nan 8.360 nan 0.000 0.491 720 Q N 0.691 120.495 119.800 0.007 0.000 2.137 720 Q HA -0.076 4.262 4.340 -0.004 0.000 0.198 720 Q C 2.261 178.214 176.000 -0.077 0.000 0.960 720 Q CA 0.360 56.152 55.803 -0.018 0.000 0.847 720 Q CB -0.096 28.645 28.738 0.005 0.000 0.915 720 Q HN 0.228 nan 8.270 nan 0.000 0.448 721 L N 0.911 122.044 121.223 -0.149 0.000 2.081 721 L HA -0.232 4.106 4.340 -0.004 0.000 0.212 721 L C 2.133 178.870 176.870 -0.222 0.000 1.080 721 L CA 1.315 56.014 54.840 -0.235 0.000 0.754 721 L CB -0.725 41.081 42.059 -0.421 0.000 0.893 721 L HN 0.188 nan 8.230 nan 0.000 0.433 722 L N -0.960 120.131 121.223 -0.221 0.000 1.990 722 L HA -0.263 4.074 4.340 -0.004 0.000 0.213 722 L C 2.505 179.334 176.870 -0.067 0.000 1.072 722 L CA 2.399 57.161 54.840 -0.130 0.000 0.755 722 L CB -1.511 40.499 42.059 -0.082 0.000 0.889 722 L HN 0.247 nan 8.230 nan 0.000 0.432 723 T N -1.255 113.270 114.554 -0.048 0.000 2.778 723 T HA -0.195 4.153 4.350 -0.004 0.000 0.269 723 T C 1.738 176.419 174.700 -0.033 0.000 1.050 723 T CA 1.814 63.898 62.100 -0.027 0.000 1.137 723 T CB -0.273 68.586 68.868 -0.015 0.000 0.860 723 T HN 0.478 nan 8.240 nan 0.000 0.468 724 T N 2.633 117.154 114.554 -0.054 0.000 2.770 724 T HA 0.006 4.354 4.350 -0.004 0.000 0.263 724 T C 2.060 176.733 174.700 -0.045 0.000 1.039 724 T CA 1.354 63.421 62.100 -0.054 0.000 1.142 724 T CB -0.432 68.389 68.868 -0.078 0.000 0.868 724 T HN 0.665 nan 8.240 nan 0.000 0.435 725 I N 0.871 121.411 120.570 -0.050 0.000 2.226 725 I HA 0.017 4.185 4.170 -0.004 0.000 0.245 725 I C 2.544 178.657 176.117 -0.007 0.000 1.100 725 I CA 1.517 62.804 61.300 -0.021 0.000 1.374 725 I CB -0.671 37.322 38.000 -0.012 0.000 1.057 725 I HN 0.121 nan 8.210 nan 0.000 0.413 726 A N 0.631 123.445 122.820 -0.010 0.000 2.255 726 A HA 0.094 4.412 4.320 -0.004 0.000 0.206 726 A C 2.249 179.834 177.584 0.002 0.000 1.193 726 A CA 0.520 52.557 52.037 0.001 0.000 0.794 726 A CB -0.580 18.422 19.000 0.003 0.000 0.794 726 A HN 0.553 nan 8.150 nan 0.000 0.481 727 R N -2.483 118.015 120.500 -0.003 0.000 2.225 727 R HA 0.059 4.396 4.340 -0.004 0.000 0.194 727 R C 1.779 178.080 176.300 0.001 0.000 0.949 727 R CA 0.981 57.080 56.100 -0.001 0.000 1.088 727 R CB -0.243 30.054 30.300 -0.004 0.000 1.106 727 R HN 0.379 nan 8.270 nan 0.000 0.566 728 T N 1.959 116.513 114.554 -0.001 0.000 2.737 728 T HA -0.022 4.326 4.350 -0.004 0.000 0.265 728 T C 1.892 176.600 174.700 0.013 0.000 1.038 728 T CA 1.083 63.186 62.100 0.004 0.000 1.144 728 T CB -0.071 68.799 68.868 0.003 0.000 0.866 728 T HN 0.047 nan 8.240 nan 0.000 0.434 729 I N 1.313 121.893 120.570 0.016 0.000 2.045 729 I HA -0.153 4.015 4.170 -0.004 0.000 0.233 729 I C 1.892 178.018 176.117 0.015 0.000 1.048 729 I CA 1.123 62.435 61.300 0.020 0.000 1.313 729 I CB -0.253 37.761 38.000 0.023 0.000 1.043 729 I HN 0.200 nan 8.210 nan 0.000 0.393 730 N N 1.149 119.856 118.700 0.012 0.000 2.843 730 N HA -0.016 4.722 4.740 -0.004 0.000 0.284 730 N C 0.567 176.081 175.510 0.008 0.000 1.274 730 N CA 0.265 53.321 53.050 0.010 0.000 1.045 730 N CB 0.244 38.738 38.487 0.011 0.000 1.370 730 N HN 0.434 nan 8.380 nan 0.000 0.525 731 E N -1.099 119.105 120.200 0.008 0.000 2.453 731 E HA 0.045 4.393 4.350 -0.004 0.000 0.211 731 E C 1.498 178.102 176.600 0.008 0.000 0.897 731 E CA 0.150 56.554 56.400 0.006 0.000 1.063 731 E CB 0.687 30.389 29.700 0.004 0.000 1.080 731 E HN 0.165 nan 8.360 nan 0.000 0.512 732 V N 1.489 121.409 119.914 0.011 0.000 2.719 732 V HA -0.113 4.005 4.120 -0.004 0.000 0.252 732 V C 0.661 176.763 176.094 0.014 0.000 1.065 732 V CA 1.096 63.404 62.300 0.013 0.000 1.086 732 V CB -0.245 31.588 31.823 0.016 0.000 0.700 732 V HN 0.105 nan 8.190 nan 0.000 0.467 733 E N 1.571 121.779 120.200 0.012 0.000 3.259 733 E HA 0.025 4.373 4.350 -0.004 0.000 0.307 733 E C 0.864 177.469 176.600 0.008 0.000 1.375 733 E CA 0.311 56.717 56.400 0.010 0.000 1.472 733 E CB -0.855 28.849 29.700 0.008 0.000 1.174 733 E HN 0.521 nan 8.360 nan 0.000 0.473 734 N N -1.029 117.677 118.700 0.010 0.000 2.494 734 N HA -0.132 4.606 4.740 -0.004 0.000 0.295 734 N C 0.783 176.299 175.510 0.010 0.000 1.001 734 N CA 0.019 53.074 53.050 0.008 0.000 1.691 734 N CB -0.132 38.359 38.487 0.005 0.000 2.217 734 N HN 0.044 nan 8.380 nan 0.000 1.217 735 Q N 1.715 121.522 119.800 0.011 0.000 2.170 735 Q HA 0.037 4.374 4.340 -0.004 0.000 0.203 735 Q C 1.975 177.984 176.000 0.015 0.000 0.976 735 Q CA 0.980 56.789 55.803 0.011 0.000 0.858 735 Q CB -0.076 28.668 28.738 0.010 0.000 0.907 735 Q HN 0.646 nan 8.270 nan 0.000 0.433 736 I N -0.367 120.216 120.570 0.022 0.000 2.286 736 I HA -0.209 3.959 4.170 -0.004 0.000 0.245 736 I C 1.787 177.922 176.117 0.030 0.000 1.104 736 I CA 0.785 62.104 61.300 0.031 0.000 1.397 736 I CB 0.025 38.049 38.000 0.041 0.000 1.072 736 I HN 0.086 nan 8.210 nan 0.000 0.417 737 L N 0.951 122.189 121.223 0.024 0.000 2.265 737 L HA -0.130 4.208 4.340 -0.004 0.000 0.215 737 L C 1.624 178.503 176.870 0.014 0.000 1.117 737 L CA 1.207 56.059 54.840 0.020 0.000 0.782 737 L CB -1.177 40.891 42.059 0.015 0.000 0.914 737 L HN 0.441 nan 8.230 nan 0.000 0.441 738 T N -0.924 113.637 114.554 0.011 0.000 3.987 738 T HA -0.125 4.223 4.350 -0.004 0.000 0.260 738 T C 0.564 175.266 174.700 0.004 0.000 0.831 738 T CA 0.170 62.273 62.100 0.006 0.000 2.459 738 T CB -0.780 68.091 68.868 0.004 0.000 1.145 738 T HN 0.044 nan 8.240 nan 0.000 0.503 739 R N 2.576 123.078 120.500 0.003 0.000 2.312 739 R HA 0.190 4.528 4.340 -0.004 0.000 0.310 739 R C -0.262 176.037 176.300 -0.001 0.000 1.064 739 R CA -0.848 55.252 56.100 -0.000 0.000 0.983 739 R CB 0.830 31.129 30.300 -0.002 0.000 1.139 739 R HN 0.608 nan 8.270 nan 0.000 0.536 740 D N 1.132 121.531 120.400 -0.002 0.000 2.941 740 D HA 0.081 4.719 4.640 -0.004 0.000 0.236 740 D C 0.706 177.002 176.300 -0.006 0.000 1.147 740 D CA -0.074 53.924 54.000 -0.004 0.000 0.975 740 D CB 0.350 41.148 40.800 -0.003 0.000 1.162 740 D HN 0.374 nan 8.370 nan 0.000 0.444 741 A N 0.942 123.758 122.820 -0.006 0.000 1.757 741 A HA 0.006 4.324 4.320 -0.004 0.000 0.205 741 A C 1.901 179.481 177.584 -0.007 0.000 1.791 741 A CA 0.376 52.409 52.037 -0.007 0.000 1.282 741 A CB -0.092 18.904 19.000 -0.007 0.000 1.297 741 A HN 0.227 nan 8.150 nan 0.000 0.422 742 K N -0.151 120.246 120.400 -0.006 0.000 2.020 742 K HA 0.192 4.510 4.320 -0.004 0.000 0.212 742 K C 1.228 177.824 176.600 -0.006 0.000 1.050 742 K CA 1.972 58.256 56.287 -0.006 0.000 0.929 742 K CB -0.432 32.065 32.500 -0.006 0.000 0.714 742 K HN 1.288 nan 8.250 nan 0.000 0.443 743 G N 0.349 109.145 108.800 -0.006 0.000 2.225 743 G HA2 0.060 4.017 3.960 -0.004 0.000 0.203 743 G HA3 0.060 4.017 3.960 -0.004 0.000 0.203 743 G C -0.728 174.171 174.900 -0.003 0.000 1.335 743 G CA -0.286 44.809 45.100 -0.007 0.000 1.183 743 G HN 0.193 nan 8.290 nan 0.000 0.488 744 I N 0.236 120.806 120.570 0.000 0.000 4.235 744 I HA 0.509 4.677 4.170 -0.004 0.000 0.228 744 I C 2.030 178.156 176.117 0.015 0.000 1.088 744 I CA 0.145 61.451 61.300 0.009 0.000 1.466 744 I CB 1.419 39.422 38.000 0.004 0.000 1.351 744 I HN 0.949 nan 8.210 nan 0.000 0.433 745 S N 0.646 116.363 115.700 0.028 0.000 3.246 745 S HA -0.104 4.363 4.470 -0.004 0.000 0.265 745 S C 0.422 175.035 174.600 0.021 0.000 1.532 745 S CA 0.565 58.784 58.200 0.033 0.000 1.167 745 S CB -0.053 63.176 63.200 0.049 0.000 0.717 745 S HN 0.621 nan 8.310 nan 0.000 0.433 746 Q N -0.288 119.528 119.800 0.026 0.000 2.073 746 Q HA 0.127 4.465 4.340 -0.004 0.000 0.215 746 Q C 1.579 177.606 176.000 0.044 0.000 0.776 746 Q CA 0.013 55.831 55.803 0.025 0.000 1.008 746 Q CB 0.420 29.164 28.738 0.010 0.000 1.196 746 Q HN 0.854 nan 8.270 nan 0.000 0.458 747 E N 1.171 121.401 120.200 0.050 0.000 2.058 747 E HA -0.237 4.110 4.350 -0.004 0.000 0.194 747 E C 1.437 178.081 176.600 0.073 0.000 0.997 747 E CA 1.165 57.598 56.400 0.056 0.000 0.801 747 E CB -0.128 29.604 29.700 0.052 0.000 0.746 747 E HN 0.399 nan 8.360 nan 0.000 0.450 748 Q N 0.925 120.775 119.800 0.083 0.000 1.927 748 Q HA -0.183 4.155 4.340 -0.004 0.000 0.210 748 Q C 2.532 178.643 176.000 0.185 0.000 1.001 748 Q CA 2.569 58.443 55.803 0.119 0.000 0.862 748 Q CB -0.505 28.302 28.738 0.115 0.000 0.934 748 Q HN 0.495 nan 8.270 nan 0.000 0.420 749 M N -0.523 119.178 119.600 0.168 0.000 2.539 749 M HA -0.089 4.389 4.480 -0.004 0.000 0.261 749 M C 1.229 177.641 176.300 0.186 0.000 1.069 749 M CA 1.419 56.840 55.300 0.202 0.000 1.081 749 M CB -0.185 32.477 32.600 0.104 0.000 1.412 749 M HN 0.129 nan 8.290 nan 0.000 0.482 750 N N 0.794 119.572 118.700 0.129 0.000 2.148 750 N HA -0.095 4.643 4.740 -0.004 0.000 0.186 750 N C 1.584 177.174 175.510 0.133 0.000 1.031 750 N CA 1.201 54.313 53.050 0.102 0.000 0.848 750 N CB 0.061 38.581 38.487 0.056 0.000 1.005 750 N HN 0.451 nan 8.380 nan 0.000 0.427 751 E N 0.465 120.740 120.200 0.125 0.000 2.153 751 E HA -0.144 4.203 4.350 -0.004 0.000 0.194 751 E C 1.611 178.321 176.600 0.184 0.000 0.988 751 E CA 0.619 57.088 56.400 0.115 0.000 0.811 751 E CB -0.235 29.500 29.700 0.057 0.000 0.746 751 E HN 0.294 nan 8.360 nan 0.000 0.466 752 F N 1.577 121.626 119.950 0.165 0.000 2.325 752 F HA -0.087 4.438 4.527 -0.004 0.000 0.299 752 F C 2.374 178.391 175.800 0.362 0.000 1.090 752 F CA 0.683 58.833 58.000 0.249 0.000 1.392 752 F CB -0.101 39.027 39.000 0.215 0.000 1.053 752 F HN -0.074 nan 8.300 nan 0.000 0.521 753 R N 1.024 121.836 120.500 0.519 0.000 2.070 753 R HA -0.132 4.206 4.340 -0.004 0.000 0.233 753 R C 2.198 178.690 176.300 0.321 0.000 1.137 753 R CA 1.654 58.010 56.100 0.428 0.000 0.945 753 R CB -1.110 29.293 30.300 0.173 0.000 0.845 753 R HN 0.241 nan 8.270 nan 0.000 0.430 754 A N 0.430 123.368 122.820 0.197 0.000 1.908 754 A HA -0.157 4.161 4.320 -0.004 0.000 0.218 754 A C 2.415 180.028 177.584 0.048 0.000 1.181 754 A CA 2.065 54.148 52.037 0.076 0.000 0.627 754 A CB -0.643 18.390 19.000 0.054 0.000 0.818 754 A HN 0.496 nan 8.150 nan 0.000 0.445 755 S N -1.189 114.639 115.700 0.213 0.000 2.354 755 S HA -0.172 4.295 4.470 -0.004 0.000 0.219 755 S C 1.687 176.508 174.600 0.369 0.000 1.035 755 S CA 1.525 59.916 58.200 0.318 0.000 1.037 755 S CB -0.639 62.743 63.200 0.303 0.000 0.956 755 S HN 0.625 nan 8.310 nan 0.000 0.428 756 F N 2.694 122.776 119.950 0.220 0.000 2.192 756 F HA -0.192 4.332 4.527 -0.004 0.000 0.301 756 F C 2.028 177.865 175.800 0.061 0.000 1.079 756 F CA 1.516 59.523 58.000 0.011 0.000 1.303 756 F CB -0.356 38.478 39.000 -0.277 0.000 1.024 756 F HN 0.173 nan 8.300 nan 0.000 0.494 757 N N -1.095 117.758 118.700 0.256 0.000 2.520 757 N HA -0.185 4.553 4.740 -0.004 0.000 0.185 757 N C 1.736 177.158 175.510 -0.146 0.000 1.068 757 N CA 0.876 53.972 53.050 0.077 0.000 0.911 757 N CB -0.146 38.359 38.487 0.030 0.000 0.961 757 N HN 0.327 nan 8.380 nan 0.000 0.446 758 H N -0.708 118.366 119.070 0.006 0.000 2.268 758 H HA -0.032 4.522 4.556 -0.004 0.000 0.304 758 H C 1.193 176.329 175.328 -0.320 0.000 1.064 758 H CA 1.232 57.180 56.048 -0.167 0.000 1.316 758 H CB -0.741 28.879 29.762 -0.236 0.000 1.386 758 H HN 0.296 nan 8.280 nan 0.000 0.496 759 F N 1.228 121.109 119.950 -0.114 0.000 2.604 759 F HA -0.071 4.454 4.527 -0.004 0.000 0.298 759 F C 1.231 176.799 175.800 -0.387 0.000 1.131 759 F CA 0.373 58.214 58.000 -0.265 0.000 1.457 759 F CB -0.030 38.761 39.000 -0.347 0.000 1.095 759 F HN -0.010 nan 8.300 nan 0.000 0.574 760 D N 0.755 120.982 120.400 -0.288 0.000 2.892 760 D HA -0.051 4.586 4.640 -0.004 0.000 0.229 760 D C 1.515 177.780 176.300 -0.058 0.000 1.124 760 D CA 0.207 54.128 54.000 -0.133 0.000 1.060 760 D CB -0.117 40.718 40.800 0.059 0.000 1.182 760 D HN 0.048 nan 8.370 nan 0.000 0.439 761 R N 0.262 120.719 120.500 -0.072 0.000 2.280 761 R HA -0.006 4.332 4.340 -0.004 0.000 0.207 761 R C 1.466 177.753 176.300 -0.021 0.000 1.043 761 R CA 0.430 56.497 56.100 -0.055 0.000 1.006 761 R CB 0.178 30.437 30.300 -0.068 0.000 0.885 761 R HN 0.366 nan 8.270 nan 0.000 0.467 762 K N 0.132 120.530 120.400 -0.004 0.000 2.211 762 K HA 0.047 4.365 4.320 -0.004 0.000 0.201 762 K C 0.690 177.306 176.600 0.027 0.000 1.052 762 K CA -0.354 55.943 56.287 0.016 0.000 0.973 762 K CB 0.204 32.721 32.500 0.029 0.000 0.766 762 K HN -0.244 nan 8.250 nan 0.000 0.466 763 K N 2.060 122.482 120.400 0.036 0.000 3.491 763 K HA -0.191 4.127 4.320 -0.004 0.000 0.271 763 K C 0.512 177.144 176.600 0.055 0.000 0.852 763 K CA 1.184 57.503 56.287 0.053 0.000 0.651 763 K CB -1.442 31.082 32.500 0.040 0.000 1.568 763 K HN 0.578 nan 8.250 nan 0.000 0.452 764 T N -3.629 110.965 114.554 0.067 0.000 3.044 764 T HA 0.215 4.562 4.350 -0.004 0.000 0.255 764 T C 1.007 175.764 174.700 0.095 0.000 1.073 764 T CA 0.722 62.863 62.100 0.069 0.000 1.125 764 T CB 0.495 69.403 68.868 0.066 0.000 0.908 764 T HN 0.720 nan 8.240 nan 0.000 0.480 765 G N 1.175 110.061 108.800 0.144 0.000 3.026 765 G HA2 0.067 4.025 3.960 -0.004 0.000 0.252 765 G HA3 0.067 4.025 3.960 -0.004 0.000 0.252 765 G C -0.618 174.424 174.900 0.236 0.000 1.070 765 G CA -0.291 44.940 45.100 0.219 0.000 1.183 765 G HN 0.633 nan 8.290 nan 0.000 0.571 766 M N 0.842 120.589 119.600 0.245 0.000 2.484 766 M HA 0.628 5.105 4.480 -0.004 0.000 0.292 766 M C -0.368 175.973 176.300 0.068 0.000 1.123 766 M CA -0.740 54.685 55.300 0.208 0.000 0.910 766 M CB 2.248 34.930 32.600 0.137 0.000 1.782 766 M HN 0.769 nan 8.290 nan 0.000 0.512 767 M N 0.364 119.970 119.600 0.010 0.000 2.593 767 M HA 0.711 5.189 4.480 -0.004 0.000 0.290 767 M C -1.658 174.654 176.300 0.019 0.000 1.244 767 M CA -0.854 54.395 55.300 -0.086 0.000 0.857 767 M CB 2.144 34.534 32.600 -0.349 0.000 1.738 767 M HN 0.375 nan 8.290 nan 0.000 0.461 768 D N 0.737 121.155 120.400 0.030 0.000 2.423 768 D HA 0.250 4.888 4.640 -0.004 0.000 0.255 768 D C 0.419 176.763 176.300 0.074 0.000 1.174 768 D CA -0.529 53.505 54.000 0.056 0.000 1.008 768 D CB 1.576 42.400 40.800 0.041 0.000 1.101 768 D HN 0.811 nan 8.370 nan 0.000 0.516 769 C N 0.276 119.622 119.300 0.077 0.000 2.491 769 C HA -0.044 4.414 4.460 -0.004 0.000 0.277 769 C C 2.262 177.258 174.990 0.010 0.000 1.455 769 C CA 0.037 59.103 59.018 0.079 0.000 1.758 769 C CB -0.770 26.986 27.740 0.026 0.000 1.745 769 C HN 0.567 nan 8.230 nan 0.000 0.558 770 E N 1.841 122.026 120.200 -0.026 0.000 2.046 770 E HA -0.141 4.206 4.350 -0.004 0.000 0.190 770 E C 1.415 177.935 176.600 -0.133 0.000 0.982 770 E CA 1.426 57.765 56.400 -0.102 0.000 0.800 770 E CB -0.288 29.372 29.700 -0.066 0.000 0.756 770 E HN 0.545 nan 8.360 nan 0.000 0.449 771 D N 0.152 120.488 120.400 -0.106 0.000 2.265 771 D HA -0.165 4.473 4.640 -0.004 0.000 0.208 771 D C 1.733 177.844 176.300 -0.315 0.000 0.977 771 D CA 0.408 54.237 54.000 -0.285 0.000 0.871 771 D CB -0.662 40.068 40.800 -0.116 0.000 0.925 771 D HN 0.221 nan 8.370 nan 0.000 0.485 772 F N 1.617 121.459 119.950 -0.180 0.000 2.011 772 F HA -0.280 4.245 4.527 -0.004 0.000 0.296 772 F C 2.602 178.335 175.800 -0.113 0.000 1.144 772 F CA 1.792 59.782 58.000 -0.016 0.000 1.185 772 F CB 0.001 39.001 39.000 0.001 0.000 0.961 772 F HN -0.208 nan 8.300 nan 0.000 0.485 773 R N 0.464 121.060 120.500 0.160 0.000 2.103 773 R HA -0.220 4.118 4.340 -0.004 0.000 0.242 773 R C 2.226 178.422 176.300 -0.174 0.000 1.142 773 R CA 1.453 57.480 56.100 -0.122 0.000 0.960 773 R CB -0.712 29.188 30.300 -0.668 0.000 0.858 773 R HN 0.465 nan 8.270 nan 0.000 0.439 774 A N -0.015 122.634 122.820 -0.285 0.000 1.902 774 A HA -0.198 4.120 4.320 -0.004 0.000 0.217 774 A C 2.414 179.739 177.584 -0.431 0.000 1.181 774 A CA 1.541 53.352 52.037 -0.376 0.000 0.623 774 A CB -0.997 17.654 19.000 -0.582 0.000 0.818 774 A HN 0.617 nan 8.150 nan 0.000 0.443 775 C N -0.597 118.402 119.300 -0.502 0.000 2.514 775 C HA 0.255 4.712 4.460 -0.004 0.000 0.271 775 C C 2.531 177.625 174.990 0.173 0.000 1.399 775 C CA 0.358 59.255 59.018 -0.202 0.000 1.765 775 C CB -1.675 25.983 27.740 -0.136 0.000 1.893 775 C HN 0.577 nan 8.230 nan 0.000 0.531 776 L N 0.421 121.739 121.223 0.158 0.000 2.046 776 L HA -0.069 4.269 4.340 -0.004 0.000 0.208 776 L C 2.168 179.112 176.870 0.123 0.000 1.077 776 L CA 1.528 56.513 54.840 0.242 0.000 0.747 776 L CB -0.639 41.540 42.059 0.200 0.000 0.896 776 L HN 0.277 nan 8.230 nan 0.000 0.432 777 I N -0.541 120.064 120.570 0.057 0.000 3.686 777 I HA -0.100 4.067 4.170 -0.004 0.000 0.308 777 I C 2.100 178.246 176.117 0.048 0.000 1.254 777 I CA 0.046 61.367 61.300 0.036 0.000 1.175 777 I CB 0.137 38.141 38.000 0.007 0.000 1.009 777 I HN 0.141 nan 8.210 nan 0.000 0.459 778 S N 0.335 116.078 115.700 0.070 0.000 2.414 778 S HA -0.050 4.417 4.470 -0.004 0.000 0.227 778 S C 1.801 176.408 174.600 0.013 0.000 1.022 778 S CA 1.064 59.327 58.200 0.106 0.000 0.958 778 S CB 0.133 63.461 63.200 0.213 0.000 0.797 778 S HN 0.513 nan 8.310 nan 0.000 0.493 779 M N -0.887 118.666 119.600 -0.079 0.000 2.556 779 M HA 0.309 4.787 4.480 -0.004 0.000 0.259 779 M C 1.905 178.195 176.300 -0.016 0.000 1.175 779 M CA 1.182 56.414 55.300 -0.112 0.000 1.202 779 M CB 0.210 32.630 32.600 -0.300 0.000 1.298 779 M HN 0.505 nan 8.290 nan 0.000 0.492 780 G N -1.765 107.056 108.800 0.034 0.000 4.335 780 G HA2 -0.025 3.933 3.960 -0.004 0.000 0.188 780 G HA3 -0.025 3.933 3.960 -0.004 0.000 0.188 780 G C -1.071 173.918 174.900 0.149 0.000 1.061 780 G CA -0.462 44.700 45.100 0.104 0.000 1.014 780 G HN 0.212 nan 8.290 nan 0.000 0.340 781 Y N 3.252 123.583 120.300 0.052 0.000 2.335 781 Y HA 0.603 5.151 4.550 -0.004 0.000 0.339 781 Y C 0.229 176.186 175.900 0.096 0.000 0.987 781 Y CA -0.574 57.567 58.100 0.069 0.000 1.140 781 Y CB 0.913 39.415 38.460 0.070 0.000 1.173 781 Y HN 0.656 nan 8.280 nan 0.000 0.486 782 N N 2.111 120.588 118.700 -0.371 0.000 3.039 782 N HA 0.461 5.199 4.740 -0.004 0.000 0.257 782 N C -0.625 174.569 175.510 -0.526 0.000 1.497 782 N CA -0.876 51.997 53.050 -0.296 0.000 0.861 782 N CB 1.716 40.219 38.487 0.028 0.000 1.479 782 N HN 0.439 nan 8.380 nan 0.000 0.547 783 M N -1.103 118.343 119.600 -0.256 0.000 2.724 783 M HA 0.420 4.898 4.480 -0.004 0.000 0.231 783 M C 0.506 176.764 176.300 -0.070 0.000 1.568 783 M CA 0.317 55.502 55.300 -0.191 0.000 1.153 783 M CB 1.147 33.692 32.600 -0.091 0.000 1.345 783 M HN 0.742 nan 8.290 nan 0.000 0.555 784 G N -0.370 108.419 108.800 -0.019 0.000 2.550 784 G HA2 0.271 4.229 3.960 -0.004 0.000 0.293 784 G HA3 0.271 4.229 3.960 -0.004 0.000 0.293 784 G C -0.778 174.129 174.900 0.011 0.000 1.402 784 G CA -0.561 44.546 45.100 0.012 0.000 0.784 784 G HN 0.182 nan 8.290 nan 0.000 0.482 785 E N -0.182 120.005 120.200 -0.022 0.000 2.515 785 E HA -0.021 4.326 4.350 -0.004 0.000 0.201 785 E C 2.362 178.655 176.600 -0.511 0.000 1.071 785 E CA 0.686 56.942 56.400 -0.240 0.000 0.880 785 E CB 0.107 29.733 29.700 -0.123 0.000 0.828 785 E HN 0.485 nan 8.360 nan 0.000 0.540 786 A N 1.371 124.024 122.820 -0.279 0.000 1.902 786 A HA -0.256 4.062 4.320 -0.004 0.000 0.217 786 A C 2.070 179.481 177.584 -0.289 0.000 1.181 786 A CA 1.662 53.551 52.037 -0.247 0.000 0.623 786 A CB -0.225 18.700 19.000 -0.125 0.000 0.818 786 A HN 0.148 nan 8.150 nan 0.000 0.443 787 E N -0.200 119.862 120.200 -0.229 0.000 2.008 787 E HA -0.128 4.219 4.350 -0.004 0.000 0.191 787 E C 1.705 178.201 176.600 -0.173 0.000 0.986 787 E CA 1.797 58.127 56.400 -0.117 0.000 0.807 787 E CB -0.511 29.209 29.700 0.034 0.000 0.766 787 E HN 0.692 nan 8.360 nan 0.000 0.450 788 F N -0.053 119.818 119.950 -0.132 0.000 2.216 788 F HA 0.077 4.602 4.527 -0.004 0.000 0.300 788 F C 1.921 177.529 175.800 -0.319 0.000 1.085 788 F CA 0.912 58.730 58.000 -0.303 0.000 1.326 788 F CB -0.948 37.894 39.000 -0.263 0.000 1.027 788 F HN 0.062 nan 8.300 nan 0.000 0.497 789 A N 0.605 122.895 122.820 -0.882 0.000 2.216 789 A HA -0.070 4.248 4.320 -0.004 0.000 0.214 789 A C 2.380 179.787 177.584 -0.296 0.000 1.160 789 A CA 1.229 52.953 52.037 -0.522 0.000 0.725 789 A CB -0.946 17.721 19.000 -0.554 0.000 0.784 789 A HN 0.590 nan 8.150 nan 0.000 0.472 790 R N -0.398 119.949 120.500 -0.255 0.000 2.064 790 R HA 0.024 4.362 4.340 -0.004 0.000 0.221 790 R C 1.616 177.830 176.300 -0.144 0.000 1.136 790 R CA 1.091 57.099 56.100 -0.155 0.000 0.980 790 R CB -0.174 30.062 30.300 -0.106 0.000 0.876 790 R HN 0.376 nan 8.270 nan 0.000 0.437 791 I N 2.193 122.643 120.570 -0.200 0.000 2.315 791 I HA -0.234 3.933 4.170 -0.004 0.000 0.248 791 I C 2.484 178.455 176.117 -0.244 0.000 1.117 791 I CA 1.123 62.296 61.300 -0.211 0.000 1.404 791 I CB -1.207 36.603 38.000 -0.317 0.000 1.071 791 I HN 0.386 nan 8.210 nan 0.000 0.419 792 M N 1.927 121.335 119.600 -0.320 0.000 2.073 792 M HA -0.186 4.292 4.480 -0.004 0.000 0.258 792 M C 2.088 178.324 176.300 -0.107 0.000 1.070 792 M CA 2.612 57.773 55.300 -0.232 0.000 1.103 792 M CB -1.647 30.843 32.600 -0.183 0.000 1.321 792 M HN 0.196 nan 8.290 nan 0.000 0.405 793 S N 0.035 115.684 115.700 -0.085 0.000 2.660 793 S HA 0.167 4.635 4.470 -0.004 0.000 0.223 793 S C 1.260 175.852 174.600 -0.014 0.000 0.963 793 S CA 0.345 58.520 58.200 -0.040 0.000 0.932 793 S CB -1.294 61.883 63.200 -0.038 0.000 0.775 793 S HN 0.763 nan 8.310 nan 0.000 0.531 794 I N -3.743 116.821 120.570 -0.010 0.000 4.081 794 I HA 0.476 4.644 4.170 -0.004 0.000 0.333 794 I C 0.885 177.031 176.117 0.048 0.000 1.413 794 I CA -0.206 61.109 61.300 0.024 0.000 1.110 794 I CB 0.590 38.611 38.000 0.035 0.000 1.082 794 I HN 0.055 nan 8.210 nan 0.000 0.402 795 V N -0.008 119.930 119.914 0.039 0.000 3.307 795 V HA 0.185 4.302 4.120 -0.004 0.000 0.244 795 V C 0.652 176.787 176.094 0.068 0.000 1.196 795 V CA 0.712 63.062 62.300 0.082 0.000 1.132 795 V CB 0.251 32.140 31.823 0.109 0.000 0.875 795 V HN 0.319 nan 8.190 nan 0.000 0.468 796 D N 0.859 121.279 120.400 0.033 0.000 2.894 796 D HA 0.157 4.795 4.640 -0.004 0.000 0.248 796 D C -1.355 174.961 176.300 0.028 0.000 1.291 796 D CA -1.408 52.611 54.000 0.032 0.000 0.840 796 D CB 0.485 41.294 40.800 0.015 0.000 1.044 796 D HN 0.323 nan 8.370 nan 0.000 0.484 797 P HA 0.006 nan 4.420 nan 0.000 0.253 797 P C 0.200 177.521 177.300 0.035 0.000 1.260 797 P CA 0.284 63.403 63.100 0.032 0.000 0.800 797 P CB 0.222 31.944 31.700 0.037 0.000 1.162 798 N N 1.010 119.733 118.700 0.038 0.000 2.335 798 N HA -0.019 4.719 4.740 -0.004 0.000 0.197 798 N C 0.643 176.172 175.510 0.032 0.000 1.045 798 N CA 0.188 53.260 53.050 0.038 0.000 0.928 798 N CB -0.247 38.267 38.487 0.045 0.000 1.118 798 N HN -0.170 nan 8.380 nan 0.000 0.471 799 R N -1.065 119.455 120.500 0.033 0.000 1.932 799 R HA -0.008 4.329 4.340 -0.004 0.000 0.226 799 R C -1.197 175.122 176.300 0.031 0.000 0.948 799 R CA 0.132 56.248 56.100 0.028 0.000 0.644 799 R CB -1.948 28.365 30.300 0.022 0.000 1.594 799 R HN 0.549 nan 8.270 nan 0.000 0.294 800 M N -0.120 119.502 119.600 0.037 0.000 2.102 800 M HA 0.362 4.839 4.480 -0.004 0.000 0.199 800 M C 1.002 177.329 176.300 0.045 0.000 1.558 800 M CA 2.401 57.726 55.300 0.042 0.000 0.982 800 M CB 0.744 33.373 32.600 0.050 0.000 1.521 800 M HN 0.851 nan 8.290 nan 0.000 0.571 801 G N 1.449 110.281 108.800 0.053 0.000 2.204 801 G HA2 -0.098 3.859 3.960 -0.004 0.000 0.244 801 G HA3 -0.098 3.859 3.960 -0.004 0.000 0.244 801 G C -0.607 174.339 174.900 0.076 0.000 1.062 801 G CA 0.116 45.250 45.100 0.056 0.000 0.798 801 G HN 0.886 nan 8.290 nan 0.000 0.496 802 V N -1.440 118.531 119.914 0.095 0.000 2.380 802 V HA 0.686 4.804 4.120 -0.004 0.000 0.286 802 V C 0.518 176.708 176.094 0.159 0.000 1.015 802 V CA -0.979 61.389 62.300 0.113 0.000 0.834 802 V CB 1.696 33.577 31.823 0.096 0.000 1.009 802 V HN 0.759 nan 8.190 nan 0.000 0.428 803 V N 6.494 126.534 119.914 0.210 0.000 2.356 803 V HA 0.390 4.507 4.120 -0.004 0.000 0.258 803 V C 0.991 177.275 176.094 0.316 0.000 1.065 803 V CA 0.528 63.007 62.300 0.297 0.000 0.935 803 V CB 0.954 33.041 31.823 0.440 0.000 1.061 803 V HN 1.119 nan 8.190 nan 0.000 0.484 804 T N 3.593 118.301 114.554 0.257 0.000 2.793 804 T HA 0.248 4.596 4.350 -0.004 0.000 0.299 804 T C 0.586 175.424 174.700 0.229 0.000 1.038 804 T CA -0.051 62.194 62.100 0.242 0.000 0.948 804 T CB 0.551 69.528 68.868 0.182 0.000 1.231 804 T HN 0.412 nan 8.240 nan 0.000 0.538 805 F N -0.037 119.901 119.950 -0.020 0.000 2.695 805 F HA 0.299 4.824 4.527 -0.004 0.000 0.303 805 F C 2.478 178.252 175.800 -0.043 0.000 1.091 805 F CA -0.359 57.581 58.000 -0.100 0.000 1.300 805 F CB -0.022 38.785 39.000 -0.322 0.000 1.071 805 F HN 0.567 nan 8.300 nan 0.000 0.578 806 Q N 0.024 119.937 119.800 0.189 0.000 2.096 806 Q HA -0.012 4.325 4.340 -0.004 0.000 0.197 806 Q C 2.289 178.355 176.000 0.110 0.000 0.964 806 Q CA 1.418 57.289 55.803 0.115 0.000 0.838 806 Q CB -0.074 28.714 28.738 0.083 0.000 0.906 806 Q HN 0.299 nan 8.270 nan 0.000 0.444 807 A N -0.671 122.246 122.820 0.162 0.000 2.121 807 A HA -0.096 4.222 4.320 -0.004 0.000 0.218 807 A C 1.694 179.438 177.584 0.267 0.000 1.154 807 A CA 0.656 52.828 52.037 0.224 0.000 0.679 807 A CB -0.564 18.590 19.000 0.257 0.000 0.795 807 A HN 0.564 nan 8.150 nan 0.000 0.458 808 F N 0.594 120.511 119.950 -0.056 0.000 2.220 808 F HA 0.001 4.525 4.527 -0.004 0.000 0.290 808 F C 1.995 177.337 175.800 -0.763 0.000 1.080 808 F CA 1.240 58.993 58.000 -0.412 0.000 1.318 808 F CB -0.074 38.353 39.000 -0.955 0.000 1.063 808 F HN 0.269 nan 8.300 nan 0.000 0.498 809 I N -0.306 120.041 120.570 -0.372 0.000 2.264 809 I HA -0.231 3.937 4.170 -0.004 0.000 0.248 809 I C 1.082 176.858 176.117 -0.569 0.000 1.111 809 I CA 1.478 62.516 61.300 -0.437 0.000 1.382 809 I CB -1.262 36.674 38.000 -0.106 0.000 1.060 809 I HN 0.149 nan 8.210 nan 0.000 0.418 810 D N 1.069 121.257 120.400 -0.353 0.000 2.982 810 D HA -0.001 4.637 4.640 -0.004 0.000 0.238 810 D C 0.525 176.824 176.300 -0.002 0.000 1.168 810 D CA -0.123 53.798 54.000 -0.131 0.000 0.947 810 D CB -0.729 40.082 40.800 0.018 0.000 1.147 810 D HN 0.713 nan 8.370 nan 0.000 0.450 811 F N -3.907 115.948 119.950 -0.157 0.000 2.466 811 F HA 0.190 4.714 4.527 -0.004 0.000 0.421 811 F C 1.636 177.327 175.800 -0.182 0.000 0.838 811 F CA -0.506 57.418 58.000 -0.127 0.000 0.867 811 F CB -0.568 38.393 39.000 -0.064 0.000 1.150 811 F HN -0.096 nan 8.300 nan 0.000 0.583 812 M N 2.088 121.170 119.600 -0.864 0.000 2.106 812 M HA -0.167 4.311 4.480 -0.004 0.000 0.259 812 M C 2.478 178.636 176.300 -0.238 0.000 1.068 812 M CA 2.792 57.758 55.300 -0.557 0.000 1.100 812 M CB -0.533 31.574 32.600 -0.821 0.000 1.351 812 M HN 0.576 nan 8.290 nan 0.000 0.404 813 S N 0.372 115.924 115.700 -0.248 0.000 2.345 813 S HA -0.062 4.406 4.470 -0.004 0.000 0.219 813 S C 1.915 176.484 174.600 -0.052 0.000 1.031 813 S CA 0.697 58.825 58.200 -0.120 0.000 0.984 813 S CB -0.429 62.699 63.200 -0.120 0.000 0.874 813 S HN 0.454 nan 8.310 nan 0.000 0.451 814 R N 1.141 121.623 120.500 -0.030 0.000 2.275 814 R HA 0.213 4.551 4.340 -0.004 0.000 0.199 814 R C 2.174 178.497 176.300 0.039 0.000 0.989 814 R CA 0.766 56.878 56.100 0.020 0.000 1.016 814 R CB -0.086 30.245 30.300 0.053 0.000 0.918 814 R HN 0.643 nan 8.270 nan 0.000 0.473 815 E N 0.176 120.403 120.200 0.045 0.000 2.016 815 E HA -0.086 4.261 4.350 -0.004 0.000 0.190 815 E C 1.694 178.307 176.600 0.022 0.000 0.985 815 E CA 1.525 57.953 56.400 0.046 0.000 0.802 815 E CB -0.008 29.732 29.700 0.067 0.000 0.762 815 E HN 0.159 nan 8.360 nan 0.000 0.448 816 T N 1.556 116.118 114.554 0.013 0.000 2.778 816 T HA -0.127 4.221 4.350 -0.004 0.000 0.269 816 T C 1.018 175.718 174.700 -0.000 0.000 1.050 816 T CA 0.803 62.905 62.100 0.004 0.000 1.137 816 T CB -0.320 68.550 68.868 0.004 0.000 0.860 816 T HN 0.197 nan 8.240 nan 0.000 0.468 817 A N 2.594 125.415 122.820 0.002 0.000 2.512 817 A HA 0.238 4.556 4.320 -0.004 0.000 0.278 817 A C 0.527 178.112 177.584 0.000 0.000 1.128 817 A CA 0.212 52.251 52.037 0.003 0.000 0.818 817 A CB -1.215 17.789 19.000 0.007 0.000 1.044 817 A HN 0.586 nan 8.150 nan 0.000 0.526 818 D N 1.731 122.129 120.400 -0.004 0.000 2.904 818 D HA -0.147 4.491 4.640 -0.004 0.000 0.231 818 D C 0.403 176.691 176.300 -0.020 0.000 1.185 818 D CA 1.796 55.788 54.000 -0.013 0.000 0.783 818 D CB -1.008 39.783 40.800 -0.015 0.000 0.961 818 D HN 0.479 nan 8.370 nan 0.000 0.409 819 T N 1.208 115.748 114.554 -0.023 0.000 3.275 819 T HA 0.098 4.446 4.350 -0.004 0.000 0.298 819 T C 0.091 174.762 174.700 -0.048 0.000 0.988 819 T CA -0.401 61.677 62.100 -0.036 0.000 0.936 819 T CB 0.265 69.113 68.868 -0.033 0.000 1.159 819 T HN 0.353 nan 8.240 nan 0.000 0.519 820 D N 1.237 121.613 120.400 -0.041 0.000 2.360 820 D HA 0.099 4.737 4.640 -0.004 0.000 0.242 820 D C 0.785 177.035 176.300 -0.084 0.000 1.184 820 D CA 0.310 54.285 54.000 -0.041 0.000 0.930 820 D CB 1.505 42.298 40.800 -0.012 0.000 1.161 820 D HN -0.037 nan 8.370 nan 0.000 0.447 821 T N 1.070 115.566 114.554 -0.098 0.000 3.148 821 T HA 0.105 4.452 4.350 -0.004 0.000 0.253 821 T C 1.134 175.628 174.700 -0.345 0.000 1.134 821 T CA 0.524 62.490 62.100 -0.222 0.000 1.051 821 T CB 0.211 68.970 68.868 -0.181 0.000 0.959 821 T HN 0.424 nan 8.240 nan 0.000 0.525 822 A N 1.883 124.648 122.820 -0.092 0.000 1.908 822 A HA 0.039 4.356 4.320 -0.004 0.000 0.217 822 A C 2.058 179.633 177.584 -0.015 0.000 1.378 822 A CA 0.651 52.700 52.037 0.021 0.000 0.613 822 A CB -0.586 18.489 19.000 0.126 0.000 1.053 822 A HN 0.276 nan 8.150 nan 0.000 0.484 823 D N -0.790 119.613 120.400 0.004 0.000 2.123 823 D HA -0.176 4.461 4.640 -0.004 0.000 0.196 823 D C 2.012 178.288 176.300 -0.040 0.000 0.992 823 D CA 1.907 55.913 54.000 0.009 0.000 0.833 823 D CB -0.199 40.605 40.800 0.007 0.000 0.954 823 D HN 0.460 nan 8.370 nan 0.000 0.455 824 Q N 0.697 120.446 119.800 -0.084 0.000 2.291 824 Q HA -0.077 4.260 4.340 -0.004 0.000 0.205 824 Q C 1.915 177.815 176.000 -0.168 0.000 0.970 824 Q CA 0.689 56.422 55.803 -0.116 0.000 0.876 824 Q CB 0.003 28.670 28.738 -0.118 0.000 0.935 824 Q HN 0.089 nan 8.270 nan 0.000 0.455 825 V N -0.334 119.455 119.914 -0.207 0.000 2.488 825 V HA -0.181 3.936 4.120 -0.004 0.000 0.246 825 V C 2.149 178.151 176.094 -0.152 0.000 1.046 825 V CA 1.214 63.339 62.300 -0.292 0.000 1.053 825 V CB -0.446 31.113 31.823 -0.441 0.000 0.679 825 V HN 0.395 nan 8.190 nan 0.000 0.458 826 M N 0.365 119.998 119.600 0.055 0.000 2.073 826 M HA -0.233 4.245 4.480 -0.004 0.000 0.258 826 M C 2.483 178.765 176.300 -0.029 0.000 1.070 826 M CA 2.478 57.890 55.300 0.187 0.000 1.103 826 M CB -1.520 31.208 32.600 0.213 0.000 1.321 826 M HN 0.403 nan 8.290 nan 0.000 0.405 827 A N -0.309 122.446 122.820 -0.108 0.000 1.903 827 A HA -0.198 4.120 4.320 -0.004 0.000 0.219 827 A C 2.476 179.943 177.584 -0.195 0.000 1.191 827 A CA 2.553 54.490 52.037 -0.166 0.000 0.638 827 A CB -1.022 17.903 19.000 -0.125 0.000 0.823 827 A HN 0.544 nan 8.150 nan 0.000 0.451 828 S N -0.907 114.654 115.700 -0.231 0.000 2.370 828 S HA -0.137 4.331 4.470 -0.004 0.000 0.226 828 S C 1.589 175.998 174.600 -0.318 0.000 1.033 828 S CA 1.602 59.630 58.200 -0.287 0.000 1.011 828 S CB -0.554 62.422 63.200 -0.374 0.000 0.852 828 S HN 0.536 nan 8.310 nan 0.000 0.457 829 F N 2.071 121.790 119.950 -0.386 0.000 2.171 829 F HA -0.082 4.442 4.527 -0.004 0.000 0.300 829 F C 2.153 177.525 175.800 -0.713 0.000 1.090 829 F CA 0.890 58.511 58.000 -0.631 0.000 1.293 829 F CB -0.536 37.746 39.000 -1.196 0.000 1.013 829 F HN 0.118 nan 8.300 nan 0.000 0.486 830 K N 0.392 120.555 120.400 -0.395 0.000 2.077 830 K HA -0.237 4.081 4.320 -0.004 0.000 0.213 830 K C 1.970 178.525 176.600 -0.075 0.000 1.051 830 K CA 2.166 58.350 56.287 -0.171 0.000 0.929 830 K CB -0.654 31.744 32.500 -0.171 0.000 0.715 830 K HN 0.307 nan 8.250 nan 0.000 0.451 831 I N 0.592 121.104 120.570 -0.097 0.000 2.315 831 I HA -0.236 3.932 4.170 -0.004 0.000 0.248 831 I C 2.025 178.120 176.117 -0.036 0.000 1.117 831 I CA 0.759 62.023 61.300 -0.060 0.000 1.404 831 I CB -0.266 37.691 38.000 -0.072 0.000 1.071 831 I HN 0.030 nan 8.210 nan 0.000 0.419 832 L N 0.952 122.152 121.223 -0.038 0.000 2.083 832 L HA -0.139 4.199 4.340 -0.004 0.000 0.209 832 L C 2.655 179.549 176.870 0.039 0.000 1.083 832 L CA 2.026 56.870 54.840 0.008 0.000 0.752 832 L CB -0.912 41.172 42.059 0.041 0.000 0.899 832 L HN 0.205 nan 8.230 nan 0.000 0.433 833 A N -1.153 121.698 122.820 0.052 0.000 1.903 833 A HA 0.422 4.740 4.320 -0.004 0.000 0.213 833 A C 1.331 178.916 177.584 0.000 0.000 1.185 833 A CA 0.850 52.919 52.037 0.053 0.000 0.628 833 A CB -0.534 18.542 19.000 0.127 0.000 0.830 833 A HN 0.504 nan 8.150 nan 0.000 0.446 834 G N 0.441 109.243 108.800 0.003 0.000 2.721 834 G HA2 0.088 4.045 3.960 -0.004 0.000 0.462 834 G HA3 0.088 4.045 3.960 -0.004 0.000 0.462 834 G C -0.701 174.194 174.900 -0.008 0.000 1.062 834 G CA -0.218 44.877 45.100 -0.007 0.000 1.233 834 G HN 0.410 nan 8.290 nan 0.000 0.545 835 D N 0.363 120.772 120.400 0.014 0.000 2.963 835 D HA -0.177 4.461 4.640 -0.004 0.000 0.205 835 D C 0.656 176.979 176.300 0.038 0.000 1.267 835 D CA 1.920 55.947 54.000 0.045 0.000 0.649 835 D CB -0.215 40.610 40.800 0.041 0.000 0.934 835 D HN 0.806 nan 8.370 nan 0.000 0.390 836 K N 0.003 120.424 120.400 0.035 0.000 2.581 836 K HA 0.184 4.502 4.320 -0.004 0.000 0.249 836 K C 0.624 177.209 176.600 -0.026 0.000 0.966 836 K CA -0.607 55.618 56.287 -0.104 0.000 0.811 836 K CB 1.297 33.545 32.500 -0.420 0.000 1.223 836 K HN -0.127 nan 8.250 nan 0.000 0.438 837 N N 0.765 119.431 118.700 -0.056 0.000 2.192 837 N HA -0.210 4.527 4.740 -0.004 0.000 0.188 837 N C 0.169 175.472 175.510 -0.344 0.000 1.013 837 N CA 1.360 54.247 53.050 -0.270 0.000 0.863 837 N CB -0.300 38.071 38.487 -0.194 0.000 0.990 837 N HN 0.486 nan 8.380 nan 0.000 0.430 838 Y N 0.197 120.460 120.300 -0.062 0.000 2.308 838 Y HA 0.619 5.166 4.550 -0.004 0.000 0.329 838 Y C -0.359 175.615 175.900 0.124 0.000 1.111 838 Y CA -1.482 56.623 58.100 0.009 0.000 1.179 838 Y CB 0.669 39.142 38.460 0.022 0.000 1.201 838 Y HN -0.157 nan 8.280 nan 0.000 0.483 839 I N 3.660 124.404 120.570 0.291 0.000 2.569 839 I HA 0.450 4.618 4.170 -0.004 0.000 0.296 839 I C -0.814 175.453 176.117 0.249 0.000 1.028 839 I CA -0.621 60.833 61.300 0.255 0.000 1.082 839 I CB 2.020 40.205 38.000 0.309 0.000 1.264 839 I HN 0.891 nan 8.210 nan 0.000 0.429 840 T N 5.659 120.335 114.554 0.203 0.000 2.909 840 T HA 0.195 4.543 4.350 -0.004 0.000 0.286 840 T C 1.351 176.126 174.700 0.125 0.000 1.002 840 T CA -0.687 61.513 62.100 0.166 0.000 1.074 840 T CB 1.979 70.932 68.868 0.142 0.000 0.984 840 T HN 0.428 nan 8.240 nan 0.000 0.495 841 V N 2.136 122.110 119.914 0.100 0.000 2.252 841 V HA -0.225 3.893 4.120 -0.004 0.000 0.249 841 V C 2.112 178.249 176.094 0.072 0.000 1.056 841 V CA 2.062 64.409 62.300 0.078 0.000 1.022 841 V CB -0.637 31.221 31.823 0.058 0.000 0.641 841 V HN 0.900 nan 8.190 nan 0.000 0.445 842 D N -1.033 119.405 120.400 0.065 0.000 2.263 842 D HA -0.135 4.503 4.640 -0.004 0.000 0.208 842 D C 2.152 178.488 176.300 0.060 0.000 0.971 842 D CA 0.968 55.002 54.000 0.056 0.000 0.867 842 D CB 0.030 40.859 40.800 0.048 0.000 0.929 842 D HN 0.592 nan 8.370 nan 0.000 0.492 843 E N -0.456 119.789 120.200 0.074 0.000 2.042 843 E HA -0.055 4.293 4.350 -0.004 0.000 0.189 843 E C 2.101 178.747 176.600 0.077 0.000 0.974 843 E CA 0.459 56.903 56.400 0.072 0.000 0.806 843 E CB 0.004 29.753 29.700 0.082 0.000 0.769 843 E HN 0.272 nan 8.360 nan 0.000 0.451 844 L N -0.582 120.700 121.223 0.099 0.000 2.093 844 L HA 0.038 4.376 4.340 -0.004 0.000 0.208 844 L C 1.787 178.710 176.870 0.088 0.000 1.085 844 L CA 1.425 56.330 54.840 0.110 0.000 0.755 844 L CB -0.166 41.986 42.059 0.154 0.000 0.904 844 L HN -0.159 nan 8.230 nan 0.000 0.435 845 R N 0.278 120.824 120.500 0.077 0.000 3.732 845 R HA 0.128 4.465 4.340 -0.004 0.000 0.258 845 R C 0.817 177.148 176.300 0.050 0.000 1.661 845 R CA 0.112 56.249 56.100 0.062 0.000 1.424 845 R CB -0.237 30.097 30.300 0.056 0.000 1.308 845 R HN 0.404 nan 8.270 nan 0.000 0.634 846 R N -0.662 119.868 120.500 0.049 0.000 2.411 846 R HA 0.145 4.483 4.340 -0.004 0.000 0.176 846 R C 1.526 177.846 176.300 0.034 0.000 1.072 846 R CA 0.333 56.456 56.100 0.038 0.000 1.132 846 R CB 0.112 30.433 30.300 0.035 0.000 1.203 846 R HN 0.018 nan 8.270 nan 0.000 0.537 847 E N 1.144 121.366 120.200 0.036 0.000 2.026 847 E HA -0.170 4.178 4.350 -0.004 0.000 0.206 847 E C 0.349 176.967 176.600 0.030 0.000 1.028 847 E CA 1.180 57.597 56.400 0.029 0.000 0.845 847 E CB -0.594 29.125 29.700 0.032 0.000 0.772 847 E HN 0.266 nan 8.360 nan 0.000 0.462 848 L N 2.207 123.456 121.223 0.044 0.000 2.417 848 L HA 0.161 4.499 4.340 -0.004 0.000 0.268 848 L C -1.981 174.914 176.870 0.042 0.000 1.158 848 L CA -1.850 53.017 54.840 0.045 0.000 0.819 848 L CB 0.089 42.193 42.059 0.075 0.000 1.112 848 L HN -0.078 nan 8.230 nan 0.000 0.458 849 P HA 0.033 nan 4.420 nan 0.000 0.269 849 P C -2.025 175.301 177.300 0.044 0.000 1.217 849 P CA -0.924 62.194 63.100 0.030 0.000 0.783 849 P CB 0.081 31.792 31.700 0.018 0.000 0.898 850 P HA -0.114 nan 4.420 nan 0.000 0.225 850 P C 0.186 177.530 177.300 0.073 0.000 1.156 850 P CA 1.286 64.419 63.100 0.055 0.000 0.787 850 P CB -0.031 31.695 31.700 0.043 0.000 0.802 851 D N -1.021 119.411 120.400 0.054 0.000 2.347 851 D HA -0.078 4.560 4.640 -0.004 0.000 0.213 851 D C 1.875 178.224 176.300 0.081 0.000 0.985 851 D CA 0.620 54.649 54.000 0.049 0.000 0.879 851 D CB -0.559 40.219 40.800 -0.038 0.000 0.919 851 D HN 0.084 nan 8.370 nan 0.000 0.526 852 Q N 0.501 120.358 119.800 0.094 0.000 2.165 852 Q HA 0.316 4.654 4.340 -0.004 0.000 0.197 852 Q C 1.948 178.063 176.000 0.191 0.000 0.952 852 Q CA 1.261 57.150 55.803 0.142 0.000 0.848 852 Q CB -0.322 28.469 28.738 0.088 0.000 0.931 852 Q HN 0.295 nan 8.270 nan 0.000 0.470 853 A N 1.230 124.134 122.820 0.141 0.000 1.881 853 A HA -0.177 4.141 4.320 -0.004 0.000 0.208 853 A C 1.797 179.459 177.584 0.129 0.000 1.264 853 A CA 1.368 53.483 52.037 0.130 0.000 0.629 853 A CB -0.857 18.198 19.000 0.092 0.000 0.906 853 A HN 0.278 nan 8.150 nan 0.000 0.476 854 E N -0.629 119.633 120.200 0.104 0.000 2.113 854 E HA -0.315 4.033 4.350 -0.004 0.000 0.210 854 E C 1.783 178.432 176.600 0.081 0.000 1.040 854 E CA 2.117 58.565 56.400 0.080 0.000 0.847 854 E CB -1.186 28.558 29.700 0.073 0.000 0.755 854 E HN 0.757 nan 8.360 nan 0.000 0.459 855 Y N 0.998 121.306 120.300 0.012 0.000 2.139 855 Y HA -0.313 4.234 4.550 -0.004 0.000 0.282 855 Y C 2.491 178.365 175.900 -0.042 0.000 1.179 855 Y CA 2.064 60.166 58.100 0.003 0.000 1.161 855 Y CB -0.263 38.220 38.460 0.039 0.000 0.970 855 Y HN 0.089 nan 8.280 nan 0.000 0.511 856 C N -0.034 119.272 119.300 0.009 0.000 2.481 856 C HA 0.017 4.474 4.460 -0.004 0.000 0.275 856 C C 2.506 177.352 174.990 -0.240 0.000 1.419 856 C CA 0.273 59.177 59.018 -0.190 0.000 1.773 856 C CB -1.357 26.435 27.740 0.088 0.000 1.862 856 C HN 0.574 nan 8.230 nan 0.000 0.530 857 I N 1.217 121.716 120.570 -0.119 0.000 3.001 857 I HA -0.101 4.067 4.170 -0.004 0.000 0.268 857 I C 2.321 178.342 176.117 -0.159 0.000 1.267 857 I CA 1.165 62.403 61.300 -0.103 0.000 1.472 857 I CB -0.225 37.754 38.000 -0.035 0.000 1.089 857 I HN 0.285 nan 8.210 nan 0.000 0.468 858 A N -0.138 122.542 122.820 -0.233 0.000 2.348 858 A HA 0.168 4.485 4.320 -0.004 0.000 0.224 858 A C 2.129 179.506 177.584 -0.344 0.000 1.227 858 A CA 0.016 51.900 52.037 -0.256 0.000 0.885 858 A CB 0.016 18.866 19.000 -0.249 0.000 0.933 858 A HN 0.133 nan 8.150 nan 0.000 0.506 859 R N -0.604 119.608 120.500 -0.481 0.000 2.191 859 R HA 0.228 4.566 4.340 -0.004 0.000 0.196 859 R C 1.005 176.995 176.300 -0.518 0.000 0.991 859 R CA 0.794 56.544 56.100 -0.584 0.000 1.075 859 R CB -0.395 29.258 30.300 -1.078 0.000 1.040 859 R HN 0.728 nan 8.270 nan 0.000 0.526 860 M N -0.290 119.002 119.600 -0.514 0.000 2.444 860 M HA 0.642 5.120 4.480 -0.004 0.000 0.319 860 M C -0.288 175.915 176.300 -0.160 0.000 1.183 860 M CA -0.466 54.664 55.300 -0.284 0.000 1.032 860 M CB 1.787 34.249 32.600 -0.229 0.000 1.569 860 M HN -0.120 nan 8.290 nan 0.000 0.468 861 A N 1.903 124.664 122.820 -0.098 0.000 2.252 861 A HA 0.867 5.185 4.320 -0.004 0.000 0.305 861 A C -2.526 175.011 177.584 -0.079 0.000 1.097 861 A CA -1.741 50.240 52.037 -0.093 0.000 0.849 861 A CB -0.222 18.727 19.000 -0.085 0.000 1.142 861 A HN 0.735 nan 8.150 nan 0.000 0.499 862 P HA 0.010 nan 4.420 nan 0.000 0.273 862 P C -0.052 177.156 177.300 -0.154 0.000 1.250 862 P CA 0.041 63.064 63.100 -0.129 0.000 0.793 862 P CB 0.044 31.596 31.700 -0.248 0.000 1.011 863 Y N -0.121 120.152 120.300 -0.044 0.000 2.874 863 Y HA -0.255 4.293 4.550 -0.004 0.000 0.311 863 Y C 1.511 177.382 175.900 -0.048 0.000 1.174 863 Y CA 0.500 58.575 58.100 -0.043 0.000 1.414 863 Y CB -1.947 36.451 38.460 -0.103 0.000 0.987 863 Y HN 0.488 nan 8.280 nan 0.000 0.547 864 N N -1.090 117.556 118.700 -0.091 0.000 2.277 864 N HA -0.344 4.394 4.740 -0.004 0.000 0.218 864 N C 0.990 176.488 175.510 -0.020 0.000 0.498 864 N CA 2.618 55.626 53.050 -0.069 0.000 3.895 864 N CB -1.635 36.828 38.487 -0.040 0.000 0.804 864 N HN 0.571 nan 8.380 nan 0.000 0.289 865 G N -0.989 107.881 108.800 0.116 0.000 2.600 865 G HA2 0.500 4.458 3.960 -0.004 0.000 0.225 865 G HA3 0.500 4.458 3.960 -0.004 0.000 0.225 865 G C 1.276 176.270 174.900 0.157 0.000 1.623 865 G CA 0.806 45.970 45.100 0.107 0.000 0.903 865 G HN 0.472 nan 8.290 nan 0.000 0.574 866 R N -0.408 120.202 120.500 0.184 0.000 3.319 866 R HA 0.248 4.585 4.340 -0.004 0.000 0.126 866 R C -0.468 175.845 176.300 0.022 0.000 1.797 866 R CA -0.298 55.857 56.100 0.092 0.000 1.391 866 R CB -0.395 29.917 30.300 0.020 0.000 1.312 866 R HN 0.246 nan 8.270 nan 0.000 0.455 867 D N 0.872 121.178 120.400 -0.157 0.000 2.368 867 D HA 0.368 5.006 4.640 -0.004 0.000 0.240 867 D C -0.728 175.158 176.300 -0.690 0.000 1.169 867 D CA 0.340 54.163 54.000 -0.294 0.000 0.906 867 D CB 0.778 41.429 40.800 -0.248 0.000 1.187 867 D HN 0.411 nan 8.370 nan 0.000 0.435 868 A N 0.548 123.033 122.820 -0.558 0.000 2.343 868 A HA 0.647 4.964 4.320 -0.004 0.000 0.316 868 A C -0.425 176.898 177.584 -0.435 0.000 1.104 868 A CA -0.717 50.921 52.037 -0.665 0.000 0.768 868 A CB 0.972 19.795 19.000 -0.294 0.000 1.213 868 A HN 0.433 nan 8.150 nan 0.000 0.456 869 V N -0.442 119.202 119.914 -0.451 0.000 3.103 869 V HA 0.810 4.928 4.120 -0.004 0.000 0.318 869 V C -2.558 173.455 176.094 -0.135 0.000 1.114 869 V CA -2.351 59.814 62.300 -0.224 0.000 1.020 869 V CB 1.457 33.183 31.823 -0.162 0.000 1.085 869 V HN 0.710 nan 8.190 nan 0.000 0.446 870 P HA 0.371 nan 4.420 nan 0.000 0.268 870 P C 0.497 177.807 177.300 0.017 0.000 1.541 870 P CA 0.975 64.067 63.100 -0.013 0.000 1.093 870 P CB 0.207 31.907 31.700 -0.001 0.000 1.551 871 G N 2.028 110.848 108.800 0.033 0.000 2.327 871 G HA2 0.070 4.028 3.960 -0.004 0.000 0.159 871 G HA3 0.070 4.028 3.960 -0.004 0.000 0.159 871 G C 0.093 175.052 174.900 0.099 0.000 1.056 871 G CA -0.340 44.800 45.100 0.067 0.000 0.751 871 G HN 0.775 nan 8.290 nan 0.000 0.488 872 A N -0.193 122.697 122.820 0.117 0.000 2.366 872 A HA 0.826 5.144 4.320 -0.004 0.000 0.272 872 A C 0.288 178.012 177.584 0.233 0.000 1.135 872 A CA 0.083 52.222 52.037 0.169 0.000 0.804 872 A CB 0.799 19.768 19.000 -0.050 0.000 1.064 872 A HN 0.817 nan 8.150 nan 0.000 0.499 873 L N 1.311 122.654 121.223 0.202 0.000 2.347 873 L HA 0.562 4.900 4.340 -0.004 0.000 0.268 873 L C 0.237 177.192 176.870 0.142 0.000 1.019 873 L CA -0.138 54.782 54.840 0.133 0.000 0.806 873 L CB 1.212 43.325 42.059 0.090 0.000 1.339 873 L HN 0.755 nan 8.230 nan 0.000 0.463 874 D N -1.103 119.326 120.400 0.049 0.000 2.620 874 D HA 0.126 4.764 4.640 -0.004 0.000 0.252 874 D C -0.233 176.028 176.300 -0.064 0.000 1.207 874 D CA -0.318 53.661 54.000 -0.035 0.000 0.884 874 D CB 1.310 42.085 40.800 -0.042 0.000 1.262 874 D HN 0.495 nan 8.370 nan 0.000 0.552 875 Y N 2.953 123.171 120.300 -0.136 0.000 2.544 875 Y HA 0.159 4.707 4.550 -0.004 0.000 0.286 875 Y C 2.095 177.828 175.900 -0.279 0.000 1.141 875 Y CA 0.095 57.945 58.100 -0.416 0.000 1.299 875 Y CB -0.355 37.566 38.460 -0.897 0.000 1.030 875 Y HN 0.326 nan 8.280 nan 0.000 0.543 876 M N -0.030 119.485 119.600 -0.141 0.000 2.098 876 M HA -0.131 4.347 4.480 -0.004 0.000 0.262 876 M C 2.308 178.649 176.300 0.069 0.000 1.072 876 M CA 1.783 57.081 55.300 -0.004 0.000 1.133 876 M CB -0.259 32.259 32.600 -0.136 0.000 1.344 876 M HN 0.266 nan 8.290 nan 0.000 0.414 877 S N 0.007 115.727 115.700 0.033 0.000 2.493 877 S HA -0.132 4.336 4.470 -0.004 0.000 0.243 877 S C 1.450 176.144 174.600 0.157 0.000 0.991 877 S CA 0.805 59.041 58.200 0.060 0.000 0.957 877 S CB -0.538 62.669 63.200 0.011 0.000 0.756 877 S HN 0.548 nan 8.310 nan 0.000 0.521 878 F N 1.401 121.347 119.950 -0.007 0.000 2.149 878 F HA 0.175 4.700 4.527 -0.004 0.000 0.294 878 F C 2.613 178.482 175.800 0.115 0.000 1.095 878 F CA 1.074 59.095 58.000 0.035 0.000 1.276 878 F CB -1.084 37.934 39.000 0.031 0.000 1.023 878 F HN 0.125 nan 8.300 nan 0.000 0.480 879 S N -0.758 115.034 115.700 0.153 0.000 2.414 879 S HA -0.088 4.380 4.470 -0.004 0.000 0.227 879 S C 1.465 176.146 174.600 0.136 0.000 1.022 879 S CA 1.279 59.589 58.200 0.183 0.000 0.958 879 S CB -0.437 62.944 63.200 0.301 0.000 0.797 879 S HN 0.413 nan 8.310 nan 0.000 0.493 880 T N 1.339 115.960 114.554 0.113 0.000 3.541 880 T HA 0.346 4.694 4.350 -0.004 0.000 0.255 880 T C 0.878 175.605 174.700 0.045 0.000 1.158 880 T CA 0.575 62.719 62.100 0.074 0.000 1.000 880 T CB -0.171 68.735 68.868 0.063 0.000 1.008 880 T HN 0.396 nan 8.240 nan 0.000 0.568 881 A N 0.968 123.798 122.820 0.017 0.000 1.876 881 A HA 0.487 4.805 4.320 -0.004 0.000 0.193 881 A C 1.609 179.138 177.584 -0.093 0.000 1.883 881 A CA 0.076 52.108 52.037 -0.007 0.000 1.052 881 A CB -0.415 18.621 19.000 0.061 0.000 1.049 881 A HN 0.373 nan 8.150 nan 0.000 0.615 882 L N -0.683 120.378 121.223 -0.270 0.000 2.071 882 L HA 0.321 4.658 4.340 -0.004 0.000 0.201 882 L C 0.982 177.623 176.870 -0.382 0.000 1.076 882 L CA 0.856 55.467 54.840 -0.381 0.000 0.755 882 L CB -1.253 40.536 42.059 -0.451 0.000 0.915 882 L HN 0.355 nan 8.230 nan 0.000 0.445 883 Y N 0.992 121.279 120.300 -0.021 0.000 2.240 883 Y HA 0.582 5.130 4.550 -0.004 0.000 0.341 883 Y C 0.899 176.795 175.900 -0.006 0.000 1.326 883 Y CA -0.883 57.205 58.100 -0.019 0.000 1.569 883 Y CB -0.368 38.068 38.460 -0.041 0.000 1.426 883 Y HN 0.293 nan 8.280 nan 0.000 0.587 884 G N 0.607 109.515 108.800 0.181 0.000 2.789 884 G HA2 0.161 4.118 3.960 -0.004 0.000 0.353 884 G HA3 0.161 4.118 3.960 -0.004 0.000 0.353 884 G C -0.940 174.000 174.900 0.066 0.000 1.220 884 G CA -0.895 44.263 45.100 0.097 0.000 1.204 884 G HN 0.433 nan 8.290 nan 0.000 0.574 885 E N 0.569 120.800 120.200 0.053 0.000 3.281 885 E HA 0.633 4.981 4.350 -0.004 0.000 0.467 885 E C 2.076 178.688 176.600 0.019 0.000 0.293 885 E CA 0.478 56.902 56.400 0.040 0.000 2.729 885 E CB 0.063 29.786 29.700 0.039 0.000 2.276 885 E HN 0.374 nan 8.360 nan 0.000 0.424 886 S N -0.505 115.198 115.700 0.005 0.000 2.398 886 S HA 0.039 4.506 4.470 -0.004 0.000 0.220 886 S C -0.280 174.305 174.600 -0.026 0.000 1.046 886 S CA 0.322 58.513 58.200 -0.016 0.000 0.953 886 S CB -0.067 63.109 63.200 -0.040 0.000 0.856 886 S HN 0.223 nan 8.310 nan 0.000 0.506 887 D N 1.938 122.322 120.400 -0.026 0.000 2.373 887 D HA 0.309 4.947 4.640 -0.004 0.000 0.227 887 D C -0.569 175.730 176.300 -0.001 0.000 1.091 887 D CA -0.072 53.921 54.000 -0.013 0.000 0.840 887 D CB 1.340 42.133 40.800 -0.011 0.000 1.060 887 D HN 0.306 nan 8.370 nan 0.000 0.502 888 L N 0.000 121.228 121.223 0.008 0.000 2.949 888 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 888 L CA 0.000 54.849 54.840 0.015 0.000 0.813 888 L CB 0.000 42.076 42.059 0.028 0.000 0.961 888 L HN 0.000 nan 8.230 nan 0.000 0.502