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 3iek_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRIVPFGAAR EVTGSAHLLL AGGRRVLLDC GMFQGKEEAR NHAPFGFDPK DATA SEQUENCE EVDAVLLTHA HLDHVGRLPK LFREGYRGPV YATRATVLLM EIVLEDALKV DATA SEQUENCE MDEPFFGPED VEEALGHLRP LEYGEWLRLG ALSLAFGQAG HLPGSAFVVA DATA SEQUENCE QGEGRTLVYS GDLGNREKDV LPDPSLPPLA DLVLAEGTYG DRPHRPYRET DATA SEQUENCE VREFLEILEK TLSQGGKVLI PTFAVERAQE ILYVLYTHGH RLPRAPIYLD DATA SEQUENCE SPMAGRVLSL YPRLVRYFSE EVQAHFLQGK NPFRPAGLEV VEHTEASKAL DATA SEQUENCE NRAPGPMVVL AGSGMLAGGR ILHHLKHGLS DPRNALVFVG YQPQGGLGAE DATA SEQUENCE IIARPPAVRI LGEEVPLRAS VHTLGGFSGH AGQDELLDWL QGEPRVVLVH DATA SEQUENCE GEEEKLLALG KLLALRGQEV SLARFGEGVP V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 R N 2.992 123.482 120.500 -0.017 0.000 2.673 2 R HA 0.765 5.103 4.340 -0.002 0.000 0.281 2 R C -1.636 174.641 176.300 -0.039 0.000 0.991 2 R CA -0.951 55.133 56.100 -0.027 0.000 0.896 2 R CB 2.853 33.136 30.300 -0.028 0.000 1.201 2 R HN 0.624 nan 8.270 nan 0.000 0.457 3 I N 1.986 122.524 120.570 -0.052 0.000 2.406 3 I HA 0.311 4.480 4.170 -0.002 0.000 0.290 3 I C -1.211 174.842 176.117 -0.107 0.000 0.999 3 I CA -0.677 60.580 61.300 -0.072 0.000 1.124 3 I CB 2.000 39.957 38.000 -0.072 0.000 1.289 3 I HN 0.322 nan 8.210 nan 0.000 0.441 4 V N 9.653 129.484 119.914 -0.137 0.000 2.357 4 V HA 0.475 4.593 4.120 -0.002 0.000 0.284 4 V C -2.306 173.536 176.094 -0.420 0.000 1.018 4 V CA -1.700 60.422 62.300 -0.295 0.000 0.841 4 V CB 1.165 32.794 31.823 -0.323 0.000 0.991 4 V HN 0.642 nan 8.190 nan 0.000 0.437 5 P HA 0.283 nan 4.420 nan 0.000 0.276 5 P C -0.512 176.313 177.300 -0.791 0.000 1.243 5 P CA 0.120 63.071 63.100 -0.248 0.000 0.768 5 P CB 0.245 31.901 31.700 -0.074 0.000 0.856 6 F N 2.560 122.313 119.950 -0.330 0.000 2.815 6 F HA 0.531 5.057 4.527 -0.002 0.000 0.335 6 F C 0.951 176.809 175.800 0.097 0.000 1.179 6 F CA 0.035 57.810 58.000 -0.375 0.000 1.204 6 F CB 0.683 39.652 39.000 -0.052 0.000 1.050 6 F HN 0.422 nan 8.300 nan 0.000 0.510 7 G N -1.215 107.719 108.800 0.222 0.000 2.340 7 G HA2 0.506 4.464 3.960 -0.002 0.000 0.300 7 G HA3 0.506 4.464 3.960 -0.002 0.000 0.300 7 G C -0.091 174.911 174.900 0.170 0.000 1.488 7 G CA -0.087 45.183 45.100 0.284 0.000 0.878 7 G HN 0.752 nan 8.290 nan 0.000 0.618 8 A N -1.901 121.040 122.820 0.202 0.000 2.799 8 A HA 0.280 4.599 4.320 -0.002 0.000 0.287 8 A C 1.036 178.754 177.584 0.222 0.000 1.484 8 A CA 1.872 54.012 52.037 0.172 0.000 0.813 8 A CB -1.487 17.635 19.000 0.204 0.000 1.009 8 A HN 2.610 nan 8.150 nan 0.000 0.545 9 A N -0.363 122.603 122.820 0.243 0.000 2.253 9 A HA 0.682 5.001 4.320 -0.002 0.000 0.316 9 A C 1.103 178.768 177.584 0.134 0.000 1.327 9 A CA 0.266 52.420 52.037 0.196 0.000 0.917 9 A CB 0.048 19.190 19.000 0.237 0.000 1.162 9 A HN 1.364 nan 8.150 nan 0.000 0.535 10 R N 0.143 120.697 120.500 0.090 0.000 3.863 10 R HA -0.211 4.127 4.340 -0.002 0.000 0.313 10 R C -0.036 176.283 176.300 0.032 0.000 1.202 10 R CA 1.825 57.954 56.100 0.049 0.000 0.852 10 R CB -1.949 28.377 30.300 0.043 0.000 1.292 10 R HN 0.998 nan 8.270 nan 0.000 0.519 11 E N -2.115 118.109 120.200 0.039 0.000 2.412 11 E HA 0.375 4.724 4.350 -0.002 0.000 0.279 11 E C -0.002 176.562 176.600 -0.059 0.000 0.984 11 E CA -0.954 55.452 56.400 0.009 0.000 0.788 11 E CB 1.347 31.087 29.700 0.068 0.000 1.277 11 E HN -0.118 nan 8.360 nan 0.000 0.455 12 V N 0.501 120.323 119.914 -0.153 0.000 2.379 12 V HA -0.053 4.066 4.120 -0.002 0.000 0.243 12 V C 1.325 177.156 176.094 -0.437 0.000 1.035 12 V CA 1.997 64.042 62.300 -0.426 0.000 1.035 12 V CB -0.290 31.297 31.823 -0.394 0.000 0.673 12 V HN 0.889 nan 8.190 nan 0.000 0.457 13 T N -2.088 112.376 114.554 -0.150 0.000 2.824 13 T HA 0.533 4.882 4.350 -0.002 0.000 0.277 13 T C 1.101 175.697 174.700 -0.174 0.000 0.975 13 T CA 0.291 62.328 62.100 -0.105 0.000 0.966 13 T CB 1.326 70.202 68.868 0.013 0.000 1.054 13 T HN 1.060 nan 8.240 nan 0.000 0.533 14 G N 0.165 108.685 108.800 -0.467 0.000 2.176 14 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.253 14 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.253 14 G C 0.306 174.864 174.900 -0.571 0.000 0.979 14 G CA 0.026 44.499 45.100 -1.044 0.000 0.641 14 G HN 1.151 nan 8.290 nan 0.000 0.530 15 S N 0.673 116.157 115.700 -0.361 0.000 3.480 15 S HA 0.351 4.820 4.470 -0.002 0.000 0.411 15 S C 0.562 174.978 174.600 -0.306 0.000 1.164 15 S CA 1.200 59.240 58.200 -0.266 0.000 1.084 15 S CB 0.169 63.179 63.200 -0.318 0.000 0.759 15 S HN 1.999 nan 8.310 nan 0.000 0.515 16 A N 4.732 127.206 122.820 -0.578 0.000 2.511 16 A HA 0.566 4.885 4.320 -0.002 0.000 0.292 16 A C -1.254 175.924 177.584 -0.675 0.000 1.045 16 A CA -0.844 50.958 52.037 -0.391 0.000 0.870 16 A CB 0.843 19.811 19.000 -0.053 0.000 1.361 16 A HN 0.853 nan 8.150 nan 0.000 0.396 17 H N 1.226 120.212 119.070 -0.139 0.000 2.744 17 H HA 0.544 5.099 4.556 -0.002 0.000 0.339 17 H C -0.796 174.406 175.328 -0.211 0.000 1.004 17 H CA -0.577 55.353 56.048 -0.196 0.000 1.257 17 H CB 1.875 31.416 29.762 -0.368 0.000 1.552 17 H HN 0.575 nan 8.280 nan 0.000 0.522 18 L N 3.790 124.971 121.223 -0.071 0.000 2.260 18 L HA 0.289 4.628 4.340 -0.002 0.000 0.289 18 L C -1.082 175.720 176.870 -0.113 0.000 1.057 18 L CA -0.675 54.055 54.840 -0.183 0.000 0.811 18 L CB 0.314 42.218 42.059 -0.257 0.000 1.184 18 L HN 0.556 nan 8.230 nan 0.000 0.429 19 L N 6.666 127.821 121.223 -0.112 0.000 2.264 19 L HA 0.496 4.835 4.340 -0.002 0.000 0.289 19 L C -1.162 175.670 176.870 -0.063 0.000 1.044 19 L CA 0.037 54.836 54.840 -0.069 0.000 0.807 19 L CB 0.788 42.820 42.059 -0.045 0.000 1.192 19 L HN 0.533 nan 8.230 nan 0.000 0.425 20 L N 6.636 127.832 121.223 -0.045 0.000 2.295 20 L HA 0.907 5.246 4.340 -0.002 0.000 0.281 20 L C -0.183 176.675 176.870 -0.021 0.000 1.018 20 L CA -0.304 54.516 54.840 -0.034 0.000 0.841 20 L CB 0.977 43.021 42.059 -0.026 0.000 1.218 20 L HN 0.868 nan 8.230 nan 0.000 0.424 21 A N 1.546 124.357 122.820 -0.016 0.000 2.567 21 A HA 0.643 4.962 4.320 -0.002 0.000 0.291 21 A C 0.451 178.032 177.584 -0.006 0.000 1.048 21 A CA 0.032 52.064 52.037 -0.008 0.000 0.661 21 A CB 0.933 19.931 19.000 -0.004 0.000 1.288 21 A HN 0.887 nan 8.150 nan 0.000 0.424 22 G N -0.629 108.169 108.800 -0.004 0.000 2.200 22 G HA2 0.197 4.155 3.960 -0.002 0.000 0.267 22 G HA3 0.197 4.155 3.960 -0.002 0.000 0.267 22 G C 1.826 176.724 174.900 -0.003 0.000 0.993 22 G CA 1.706 46.804 45.100 -0.003 0.000 0.701 22 G HN 2.993 nan 8.290 nan 0.000 0.524 23 G N -2.135 106.663 108.800 -0.004 0.000 2.136 23 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.242 23 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.242 23 G C 0.331 175.230 174.900 -0.002 0.000 0.989 23 G CA 1.037 46.136 45.100 -0.002 0.000 0.682 23 G HN 0.977 nan 8.290 nan 0.000 0.522 24 R N -0.782 119.716 120.500 -0.005 0.000 2.912 24 R HA 0.704 5.043 4.340 -0.002 0.000 0.262 24 R C -0.108 176.181 176.300 -0.019 0.000 1.057 24 R CA -0.923 55.173 56.100 -0.005 0.000 0.981 24 R CB 1.051 31.350 30.300 -0.000 0.000 1.201 24 R HN 0.294 nan 8.270 nan 0.000 0.484 25 R N 0.552 121.037 120.500 -0.026 0.000 2.388 25 R HA 0.477 4.816 4.340 -0.002 0.000 0.314 25 R C -0.926 175.327 176.300 -0.078 0.000 0.959 25 R CA -0.636 55.426 56.100 -0.063 0.000 0.851 25 R CB 1.863 32.119 30.300 -0.073 0.000 1.168 25 R HN 0.173 nan 8.270 nan 0.000 0.472 26 V N 4.648 124.508 119.914 -0.091 0.000 2.409 26 V HA 0.271 4.389 4.120 -0.002 0.000 0.291 26 V C -0.517 175.492 176.094 -0.142 0.000 1.020 26 V CA -0.940 61.309 62.300 -0.084 0.000 0.848 26 V CB 1.801 33.602 31.823 -0.037 0.000 0.990 26 V HN 0.503 nan 8.190 nan 0.000 0.430 27 L N 6.732 127.840 121.223 -0.192 0.000 2.281 27 L HA 0.480 4.818 4.340 -0.002 0.000 0.285 27 L C -0.376 176.433 176.870 -0.101 0.000 1.074 27 L CA 0.263 54.956 54.840 -0.244 0.000 0.817 27 L CB 0.706 42.542 42.059 -0.372 0.000 1.168 27 L HN 0.530 nan 8.230 nan 0.000 0.434 28 L N 5.898 127.077 121.223 -0.073 0.000 2.270 28 L HA 0.411 4.750 4.340 -0.002 0.000 0.286 28 L C -0.623 176.301 176.870 0.090 0.000 1.059 28 L CA -0.686 54.183 54.840 0.048 0.000 0.839 28 L CB 0.261 42.300 42.059 -0.032 0.000 1.221 28 L HN 0.686 nan 8.230 nan 0.000 0.431 29 D N 1.080 121.581 120.400 0.167 0.000 10.806 29 D HA -0.230 4.409 4.640 -0.002 0.000 0.351 29 D C -0.688 175.635 176.300 0.038 0.000 3.130 29 D CA 0.374 54.477 54.000 0.173 0.000 2.646 29 D CB -0.119 40.892 40.800 0.350 0.000 1.204 29 D HN 0.707 nan 8.370 nan 0.000 0.941 30 C N 2.403 121.725 119.300 0.037 0.000 3.173 30 C HA 0.572 5.031 4.460 -0.002 0.000 0.209 30 C C 0.586 175.593 174.990 0.027 0.000 1.229 30 C CA 0.458 59.493 59.018 0.029 0.000 1.109 30 C CB -0.622 27.133 27.740 0.026 0.000 1.833 30 C HN 0.664 nan 8.230 nan 0.000 0.626 31 G N 2.544 111.305 108.800 -0.065 0.000 2.528 31 G HA2 0.625 4.583 3.960 -0.002 0.000 0.289 31 G HA3 0.625 4.583 3.960 -0.002 0.000 0.289 31 G C -0.242 174.561 174.900 -0.161 0.000 1.192 31 G CA -0.580 44.461 45.100 -0.099 0.000 0.921 31 G HN 0.831 nan 8.290 nan 0.000 0.512 32 M N -0.586 118.967 119.600 -0.078 0.000 2.409 32 M HA 0.681 5.160 4.480 -0.002 0.000 0.329 32 M C -1.220 174.984 176.300 -0.161 0.000 1.180 32 M CA -0.585 54.673 55.300 -0.069 0.000 1.053 32 M CB 1.372 34.109 32.600 0.228 0.000 1.586 32 M HN 0.203 nan 8.290 nan 0.000 0.461 33 F N 1.487 121.419 119.950 -0.030 0.000 2.399 33 F HA 0.406 4.932 4.527 -0.002 0.000 0.342 33 F C 0.483 176.283 175.800 -0.000 0.000 1.106 33 F CA 0.168 58.146 58.000 -0.037 0.000 1.196 33 F CB 0.929 39.880 39.000 -0.082 0.000 1.163 33 F HN 0.639 nan 8.300 nan 0.000 0.547 34 Q N 0.561 120.477 119.800 0.192 0.000 2.587 34 Q HA 0.664 5.003 4.340 -0.002 0.000 0.293 34 Q C 0.449 176.518 176.000 0.115 0.000 1.083 34 Q CA -0.591 55.297 55.803 0.141 0.000 0.792 34 Q CB 2.295 31.103 28.738 0.116 0.000 1.484 34 Q HN 0.847 nan 8.270 nan 0.000 0.446 35 G N 1.273 110.133 108.800 0.102 0.000 2.536 35 G HA2 -0.397 3.562 3.960 -0.002 0.000 0.280 35 G HA3 -0.397 3.562 3.960 -0.002 0.000 0.280 35 G C 0.398 175.330 174.900 0.054 0.000 1.152 35 G CA 0.657 45.804 45.100 0.079 0.000 0.970 35 G HN 0.605 nan 8.290 nan 0.000 0.549 36 K N 0.773 121.193 120.400 0.033 0.000 2.459 36 K HA 0.183 4.502 4.320 -0.002 0.000 0.193 36 K C 1.783 178.366 176.600 -0.028 0.000 1.030 36 K CA 1.391 57.681 56.287 0.004 0.000 1.026 36 K CB 0.094 32.592 32.500 -0.003 0.000 0.809 36 K HN 0.319 nan 8.250 nan 0.000 0.504 37 E N 0.310 120.494 120.200 -0.027 0.000 2.526 37 E HA -0.015 4.333 4.350 -0.002 0.000 0.208 37 E C 1.019 177.547 176.600 -0.119 0.000 0.997 37 E CA -0.029 56.297 56.400 -0.125 0.000 0.961 37 E CB 0.255 29.853 29.700 -0.170 0.000 1.030 37 E HN 0.155 nan 8.360 nan 0.000 0.483 38 E N 0.542 120.750 120.200 0.014 0.000 2.233 38 E HA -0.255 4.093 4.350 -0.002 0.000 0.199 38 E C 1.503 178.098 176.600 -0.008 0.000 1.004 38 E CA 1.118 57.555 56.400 0.063 0.000 0.819 38 E CB -0.011 29.748 29.700 0.100 0.000 0.738 38 E HN 0.352 nan 8.360 nan 0.000 0.478 39 A N 1.333 124.130 122.820 -0.039 0.000 1.940 39 A HA -0.202 4.116 4.320 -0.002 0.000 0.219 39 A C 2.184 179.700 177.584 -0.114 0.000 1.176 39 A CA 1.574 53.603 52.037 -0.013 0.000 0.631 39 A CB -0.554 18.410 19.000 -0.061 0.000 0.814 39 A HN 0.258 nan 8.150 nan 0.000 0.446 40 R N -0.235 120.084 120.500 -0.302 0.000 2.200 40 R HA -0.139 4.200 4.340 -0.002 0.000 0.234 40 R C 1.559 177.692 176.300 -0.279 0.000 1.127 40 R CA 1.378 57.227 56.100 -0.417 0.000 0.989 40 R CB -0.564 29.114 30.300 -1.036 0.000 0.869 40 R HN 0.717 nan 8.270 nan 0.000 0.459 41 N N -0.238 118.272 118.700 -0.317 0.000 2.364 41 N HA -0.129 4.610 4.740 -0.002 0.000 0.183 41 N C 0.991 175.885 175.510 -1.027 0.000 1.022 41 N CA 0.587 53.154 53.050 -0.806 0.000 0.883 41 N CB 0.039 37.840 38.487 -1.144 0.000 0.965 41 N HN 0.354 nan 8.380 nan 0.000 0.438 42 H N -0.757 118.093 119.070 -0.367 0.000 2.551 42 H HA 0.336 4.891 4.556 -0.002 0.000 0.271 42 H C 0.503 175.716 175.328 -0.190 0.000 0.984 42 H CA -0.023 55.894 56.048 -0.219 0.000 1.164 42 H CB 0.396 30.095 29.762 -0.106 0.000 1.437 42 H HN 0.147 nan 8.280 nan 0.000 0.550 43 A N 1.893 124.619 122.820 -0.157 0.000 2.256 43 A HA 0.522 4.840 4.320 -0.002 0.000 0.318 43 A C -2.130 175.327 177.584 -0.211 0.000 1.103 43 A CA -1.487 50.463 52.037 -0.145 0.000 0.860 43 A CB 0.380 19.289 19.000 -0.150 0.000 1.182 43 A HN -0.040 nan 8.150 nan 0.000 0.501 44 P HA 0.204 nan 4.420 nan 0.000 0.270 44 P C 0.064 177.251 177.300 -0.189 0.000 1.223 44 P CA -0.098 62.899 63.100 -0.173 0.000 0.785 44 P CB 0.195 31.851 31.700 -0.073 0.000 0.923 45 F N 0.657 120.443 119.950 -0.273 0.000 2.113 45 F HA 0.038 4.563 4.527 -0.002 0.000 0.297 45 F C 2.136 177.742 175.800 -0.322 0.000 1.103 45 F CA 2.416 60.151 58.000 -0.441 0.000 1.248 45 F CB -0.781 37.491 39.000 -1.214 0.000 0.999 45 F HN 0.573 nan 8.300 nan 0.000 0.475 46 G N -1.067 107.639 108.800 -0.156 0.000 2.229 46 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.189 46 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.189 46 G C 0.022 174.845 174.900 -0.128 0.000 1.000 46 G CA -0.122 45.003 45.100 0.041 0.000 0.663 46 G HN 0.424 nan 8.290 nan 0.000 0.493 47 F N -0.564 119.170 119.950 -0.361 0.000 2.662 47 F HA 0.782 5.308 4.527 -0.002 0.000 0.312 47 F C -0.957 174.725 175.800 -0.196 0.000 1.113 47 F CA -1.874 55.930 58.000 -0.325 0.000 0.951 47 F CB 1.074 39.728 39.000 -0.577 0.000 1.344 47 F HN -0.079 nan 8.300 nan 0.000 0.462 48 D N 2.512 122.937 120.400 0.041 0.000 2.365 48 D HA 0.359 4.998 4.640 -0.002 0.000 0.237 48 D C -1.855 174.458 176.300 0.021 0.000 1.190 48 D CA -2.413 51.577 54.000 -0.017 0.000 0.867 48 D CB 1.495 42.306 40.800 0.019 0.000 1.050 48 D HN 0.224 nan 8.370 nan 0.000 0.491 49 P HA -0.157 nan 4.420 nan 0.000 0.216 49 P C 0.754 178.063 177.300 0.016 0.000 1.150 49 P CA 1.391 64.418 63.100 -0.122 0.000 0.843 49 P CB 0.240 31.823 31.700 -0.196 0.000 0.787 50 K N -0.708 119.706 120.400 0.023 0.000 2.439 50 K HA -0.068 4.251 4.320 -0.002 0.000 0.197 50 K C 1.209 177.839 176.600 0.051 0.000 1.041 50 K CA 0.724 57.035 56.287 0.040 0.000 0.970 50 K CB -0.093 32.413 32.500 0.010 0.000 0.773 50 K HN 0.165 nan 8.250 nan 0.000 0.479 51 E N 0.496 120.726 120.200 0.050 0.000 2.481 51 E HA 0.045 4.393 4.350 -0.002 0.000 0.198 51 E C -0.063 176.556 176.600 0.033 0.000 1.027 51 E CA 0.074 56.498 56.400 0.039 0.000 0.900 51 E CB 0.455 30.174 29.700 0.032 0.000 0.993 51 E HN -0.051 nan 8.360 nan 0.000 0.482 52 V N 2.506 122.446 119.914 0.042 0.000 2.614 52 V HA 0.006 4.125 4.120 -0.002 0.000 0.291 52 V C 1.193 177.368 176.094 0.135 0.000 1.049 52 V CA 0.153 62.439 62.300 -0.024 0.000 1.038 52 V CB 1.309 32.971 31.823 -0.269 0.000 0.980 52 V HN 0.043 nan 8.190 nan 0.000 0.481 53 D N 2.556 123.003 120.400 0.078 0.000 2.301 53 D HA 0.325 4.964 4.640 -0.002 0.000 0.206 53 D C 0.504 176.919 176.300 0.193 0.000 0.979 53 D CA 1.120 55.192 54.000 0.120 0.000 0.874 53 D CB 1.032 41.868 40.800 0.060 0.000 0.968 53 D HN 0.676 nan 8.370 nan 0.000 0.510 54 A N -0.059 122.857 122.820 0.160 0.000 2.608 54 A HA 0.538 4.857 4.320 -0.002 0.000 0.292 54 A C -1.500 176.135 177.584 0.085 0.000 1.066 54 A CA -0.565 51.608 52.037 0.227 0.000 0.676 54 A CB 1.402 20.568 19.000 0.276 0.000 1.277 54 A HN -0.114 nan 8.150 nan 0.000 0.413 55 V N 0.620 120.616 119.914 0.136 0.000 2.735 55 V HA 0.700 4.819 4.120 -0.002 0.000 0.310 55 V C -1.130 175.077 176.094 0.189 0.000 1.061 55 V CA -0.525 61.803 62.300 0.046 0.000 0.913 55 V CB 1.636 33.425 31.823 -0.056 0.000 1.005 55 V HN 0.748 nan 8.190 nan 0.000 0.428 56 L N 4.474 125.802 121.223 0.174 0.000 2.362 56 L HA 0.613 4.951 4.340 -0.002 0.000 0.275 56 L C -0.691 176.355 176.870 0.294 0.000 0.998 56 L CA -0.039 54.971 54.840 0.284 0.000 0.820 56 L CB 1.832 44.028 42.059 0.229 0.000 1.270 56 L HN 0.455 nan 8.230 nan 0.000 0.415 57 L N 2.487 123.895 121.223 0.308 0.000 2.305 57 L HA 0.390 4.729 4.340 -0.002 0.000 0.284 57 L C 1.212 178.122 176.870 0.067 0.000 1.013 57 L CA -0.401 54.540 54.840 0.169 0.000 0.819 57 L CB 1.760 43.867 42.059 0.079 0.000 1.227 57 L HN 0.804 nan 8.230 nan 0.000 0.417 58 T N -2.119 112.476 114.554 0.069 0.000 2.904 58 T HA -0.032 4.317 4.350 -0.002 0.000 0.267 58 T C 0.559 175.200 174.700 -0.097 0.000 1.059 58 T CA 0.862 62.920 62.100 -0.071 0.000 1.137 58 T CB -0.198 68.702 68.868 0.052 0.000 0.879 58 T HN 0.742 nan 8.240 nan 0.000 0.467 59 H N -2.416 116.517 119.070 -0.227 0.000 2.950 59 H HA 0.622 5.176 4.556 -0.002 0.000 0.307 59 H C 0.432 175.668 175.328 -0.154 0.000 1.403 59 H CA -0.514 55.380 56.048 -0.256 0.000 1.145 59 H CB 1.076 30.657 29.762 -0.302 0.000 1.844 59 H HN 0.021 nan 8.280 nan 0.000 0.515 60 A N 0.085 122.821 122.820 -0.139 0.000 2.239 60 A HA 0.001 4.319 4.320 -0.002 0.000 0.209 60 A C 0.459 178.038 177.584 -0.008 0.000 1.171 60 A CA 0.090 52.065 52.037 -0.104 0.000 0.768 60 A CB -1.335 17.608 19.000 -0.096 0.000 0.790 60 A HN 0.651 nan 8.150 nan 0.000 0.478 61 H N -1.079 117.974 119.070 -0.029 0.000 2.928 61 H HA 0.069 4.624 4.556 -0.002 0.000 0.338 61 H C 1.273 176.630 175.328 0.049 0.000 1.047 61 H CA -0.553 55.532 56.048 0.061 0.000 1.435 61 H CB 0.770 30.676 29.762 0.240 0.000 1.428 61 H HN 0.210 nan 8.280 nan 0.000 0.590 62 L N 2.749 124.092 121.223 0.199 0.000 2.051 62 L HA -0.233 4.106 4.340 -0.002 0.000 0.214 62 L C 2.036 178.971 176.870 0.109 0.000 1.076 62 L CA 1.892 56.811 54.840 0.131 0.000 0.758 62 L CB -0.468 41.662 42.059 0.120 0.000 0.890 62 L HN 0.801 nan 8.230 nan 0.000 0.433 63 D N -3.069 117.401 120.400 0.117 0.000 2.338 63 D HA -0.157 4.482 4.640 -0.002 0.000 0.239 63 D C 1.192 177.411 176.300 -0.134 0.000 1.095 63 D CA 0.683 54.693 54.000 0.018 0.000 0.888 63 D CB -0.234 40.592 40.800 0.043 0.000 0.899 63 D HN 0.541 nan 8.370 nan 0.000 0.525 64 H N -0.755 118.313 119.070 -0.004 0.000 3.583 64 H HA 0.089 4.644 4.556 -0.002 0.000 0.251 64 H C 1.606 176.904 175.328 -0.049 0.000 1.060 64 H CA 0.734 56.748 56.048 -0.058 0.000 1.159 64 H CB 1.599 31.192 29.762 -0.283 0.000 1.496 64 H HN 0.190 nan 8.280 nan 0.000 0.540 65 V N -2.835 117.117 119.914 0.064 0.000 3.485 65 V HA 0.429 4.547 4.120 -0.002 0.000 0.280 65 V C 2.043 178.154 176.094 0.028 0.000 1.495 65 V CA 0.867 63.190 62.300 0.037 0.000 1.018 65 V CB 0.291 32.122 31.823 0.013 0.000 0.818 65 V HN 0.194 nan 8.190 nan 0.000 0.436 66 G N 1.492 110.327 108.800 0.057 0.000 2.505 66 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.220 66 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.220 66 G C 1.627 176.599 174.900 0.120 0.000 1.145 66 G CA 1.308 46.471 45.100 0.104 0.000 0.761 66 G HN 0.533 nan 8.290 nan 0.000 0.571 67 R N -0.536 120.062 120.500 0.163 0.000 2.310 67 R HA 0.236 4.575 4.340 -0.002 0.000 0.202 67 R C 2.132 178.567 176.300 0.224 0.000 0.933 67 R CA -0.304 55.961 56.100 0.275 0.000 1.054 67 R CB -0.133 30.329 30.300 0.269 0.000 0.985 67 R HN 0.325 nan 8.270 nan 0.000 0.489 68 L N 1.863 123.136 121.223 0.084 0.000 2.012 68 L HA -0.096 4.242 4.340 -0.002 0.000 0.210 68 L C -1.039 175.926 176.870 0.157 0.000 1.073 68 L CA 2.055 56.969 54.840 0.123 0.000 0.748 68 L CB -0.695 41.414 42.059 0.083 0.000 0.891 68 L HN 0.006 nan 8.230 nan 0.000 0.431 69 P HA -0.206 nan 4.420 nan 0.000 0.217 69 P C 1.409 178.747 177.300 0.062 0.000 1.150 69 P CA 1.474 64.443 63.100 -0.218 0.000 0.832 69 P CB -0.083 31.041 31.700 -0.961 0.000 0.787 70 K N -0.372 120.107 120.400 0.131 0.000 2.147 70 K HA -0.143 4.176 4.320 -0.002 0.000 0.205 70 K C 1.911 178.759 176.600 0.413 0.000 1.049 70 K CA 0.911 57.410 56.287 0.353 0.000 0.936 70 K CB -0.620 32.142 32.500 0.437 0.000 0.722 70 K HN 0.005 nan 8.250 nan 0.000 0.446 71 L N 0.430 121.894 121.223 0.401 0.000 2.046 71 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 71 L C 1.804 178.708 176.870 0.058 0.000 1.077 71 L CA 1.641 56.554 54.840 0.121 0.000 0.747 71 L CB -0.335 41.612 42.059 -0.185 0.000 0.896 71 L HN 0.103 nan 8.230 nan 0.000 0.432 72 F N -0.606 119.408 119.950 0.107 0.000 2.206 72 F HA -0.046 4.479 4.527 -0.002 0.000 0.298 72 F C 2.692 178.536 175.800 0.073 0.000 1.090 72 F CA 1.272 59.318 58.000 0.077 0.000 1.323 72 F CB -0.522 38.485 39.000 0.012 0.000 1.028 72 F HN 0.015 nan 8.300 nan 0.000 0.492 73 R N 1.054 121.721 120.500 0.278 0.000 2.103 73 R HA -0.182 4.157 4.340 -0.002 0.000 0.242 73 R C 1.354 177.748 176.300 0.157 0.000 1.142 73 R CA 1.864 58.087 56.100 0.206 0.000 0.960 73 R CB -0.345 30.090 30.300 0.225 0.000 0.858 73 R HN 0.318 nan 8.270 nan 0.000 0.439 74 E N -1.282 119.013 120.200 0.159 0.000 2.463 74 E HA 0.052 4.401 4.350 -0.002 0.000 0.191 74 E C 0.589 177.225 176.600 0.061 0.000 1.083 74 E CA 0.415 56.881 56.400 0.110 0.000 0.872 74 E CB 0.566 30.349 29.700 0.140 0.000 0.966 74 E HN 0.711 nan 8.360 nan 0.000 0.491 75 G N 1.234 110.067 108.800 0.054 0.000 2.201 75 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.212 75 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.212 75 G C -0.117 174.751 174.900 -0.052 0.000 0.994 75 G CA -0.241 44.865 45.100 0.011 0.000 0.644 75 G HN 0.418 nan 8.290 nan 0.000 0.508 76 Y N 2.227 122.362 120.300 -0.274 0.000 2.442 76 Y HA 0.576 5.125 4.550 -0.002 0.000 0.330 76 Y C 1.064 176.597 175.900 -0.611 0.000 1.129 76 Y CA -0.091 57.721 58.100 -0.480 0.000 1.365 76 Y CB 0.533 38.571 38.460 -0.704 0.000 1.233 76 Y HN 0.019 nan 8.280 nan 0.000 0.529 77 R N 4.814 124.683 120.500 -1.052 0.000 2.668 77 R HA 0.244 4.583 4.340 -0.002 0.000 0.435 77 R C 0.084 175.889 176.300 -0.825 0.000 1.059 77 R CA 0.102 55.733 56.100 -0.783 0.000 1.073 77 R CB 0.678 30.817 30.300 -0.269 0.000 1.401 77 R HN 0.881 nan 8.270 nan 0.000 0.590 78 G N 1.611 109.444 108.800 -1.611 0.000 2.557 78 G HA2 0.462 4.421 3.960 -0.002 0.000 0.302 78 G HA3 0.462 4.421 3.960 -0.002 0.000 0.302 78 G C -2.493 172.307 174.900 -0.166 0.000 1.311 78 G CA -1.069 43.582 45.100 -0.749 0.000 1.030 78 G HN -0.124 nan 8.290 nan 0.000 0.509 79 P HA 0.308 nan 4.420 nan 0.000 0.274 79 P C -0.884 176.430 177.300 0.023 0.000 1.231 79 P CA -0.244 62.838 63.100 -0.031 0.000 0.790 79 P CB 1.738 33.294 31.700 -0.240 0.000 0.951 80 V N 3.264 123.117 119.914 -0.101 0.000 2.419 80 V HA 0.236 4.354 4.120 -0.002 0.000 0.287 80 V C -0.596 175.416 176.094 -0.136 0.000 1.017 80 V CA -0.524 61.792 62.300 0.027 0.000 0.844 80 V CB 0.456 32.400 31.823 0.202 0.000 1.011 80 V HN 0.388 nan 8.190 nan 0.000 0.429 81 Y N 2.957 123.333 120.300 0.127 0.000 2.308 81 Y HA 0.783 5.332 4.550 -0.002 0.000 0.329 81 Y C 0.566 176.602 175.900 0.227 0.000 1.111 81 Y CA -0.086 58.085 58.100 0.117 0.000 1.179 81 Y CB 1.724 40.195 38.460 0.018 0.000 1.201 81 Y HN 0.778 nan 8.280 nan 0.000 0.483 82 A N 0.694 123.727 122.820 0.355 0.000 2.601 82 A HA 0.595 4.914 4.320 -0.002 0.000 0.291 82 A C -0.416 177.223 177.584 0.092 0.000 1.075 82 A CA -0.786 51.389 52.037 0.230 0.000 0.671 82 A CB 0.329 19.355 19.000 0.044 0.000 1.277 82 A HN 0.684 nan 8.150 nan 0.000 0.417 83 T N -0.820 113.639 114.554 -0.159 0.000 2.856 83 T HA 0.305 4.654 4.350 -0.002 0.000 0.306 83 T C 1.115 175.720 174.700 -0.158 0.000 1.062 83 T CA 0.106 62.091 62.100 -0.192 0.000 1.083 83 T CB 0.485 69.114 68.868 -0.399 0.000 0.984 83 T HN 0.661 nan 8.240 nan 0.000 0.542 84 R N 1.208 121.669 120.500 -0.064 0.000 2.105 84 R HA -0.109 4.230 4.340 -0.002 0.000 0.239 84 R C 2.766 178.919 176.300 -0.244 0.000 1.135 84 R CA 1.372 57.429 56.100 -0.072 0.000 0.967 84 R CB -0.911 29.419 30.300 0.050 0.000 0.861 84 R HN 0.852 nan 8.270 nan 0.000 0.442 85 A N 0.294 122.754 122.820 -0.599 0.000 1.902 85 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 85 A C 2.171 179.472 177.584 -0.472 0.000 1.181 85 A CA 1.905 53.454 52.037 -0.813 0.000 0.623 85 A CB -0.718 17.270 19.000 -1.687 0.000 0.818 85 A HN 0.255 nan 8.150 nan 0.000 0.443 86 T N -0.460 113.850 114.554 -0.408 0.000 2.777 86 T HA -0.083 4.266 4.350 -0.002 0.000 0.266 86 T C 1.876 176.472 174.700 -0.173 0.000 1.040 86 T CA 1.440 63.381 62.100 -0.265 0.000 1.141 86 T CB -0.333 68.386 68.868 -0.249 0.000 0.868 86 T HN 0.149 nan 8.240 nan 0.000 0.444 87 V N 1.516 121.339 119.914 -0.152 0.000 2.343 87 V HA -0.114 4.005 4.120 -0.002 0.000 0.247 87 V C 2.446 178.485 176.094 -0.092 0.000 1.051 87 V CA 1.461 63.703 62.300 -0.096 0.000 1.036 87 V CB -0.607 31.173 31.823 -0.071 0.000 0.654 87 V HN 0.437 nan 8.190 nan 0.000 0.451 88 L N -0.912 120.243 121.223 -0.114 0.000 2.027 88 L HA -0.137 4.201 4.340 -0.002 0.000 0.206 88 L C 2.391 179.217 176.870 -0.072 0.000 1.074 88 L CA 1.436 56.224 54.840 -0.086 0.000 0.745 88 L CB -0.464 41.539 42.059 -0.093 0.000 0.898 88 L HN 0.292 nan 8.230 nan 0.000 0.433 89 L N -1.050 120.114 121.223 -0.099 0.000 2.083 89 L HA -0.233 4.106 4.340 -0.002 0.000 0.209 89 L C 2.678 179.523 176.870 -0.040 0.000 1.083 89 L CA 1.176 55.977 54.840 -0.064 0.000 0.752 89 L CB -0.391 41.611 42.059 -0.096 0.000 0.899 89 L HN 0.323 nan 8.230 nan 0.000 0.433 90 M N -0.428 119.138 119.600 -0.055 0.000 2.080 90 M HA -0.279 4.200 4.480 -0.002 0.000 0.260 90 M C 2.262 178.547 176.300 -0.024 0.000 1.068 90 M CA 1.877 57.155 55.300 -0.037 0.000 1.109 90 M CB -0.511 32.059 32.600 -0.049 0.000 1.342 90 M HN 0.257 nan 8.290 nan 0.000 0.405 91 E N 1.057 121.237 120.200 -0.032 0.000 2.108 91 E HA -0.261 4.087 4.350 -0.002 0.000 0.203 91 E C 1.723 178.319 176.600 -0.006 0.000 1.022 91 E CA 1.928 58.314 56.400 -0.025 0.000 0.823 91 E CB -0.189 29.494 29.700 -0.027 0.000 0.744 91 E HN 0.537 nan 8.360 nan 0.000 0.456 92 I N 0.198 120.768 120.570 0.000 0.000 2.163 92 I HA -0.250 3.919 4.170 -0.002 0.000 0.240 92 I C 2.505 178.641 176.117 0.032 0.000 1.081 92 I CA 0.795 62.105 61.300 0.016 0.000 1.353 92 I CB -0.360 37.651 38.000 0.018 0.000 1.054 92 I HN 0.064 nan 8.210 nan 0.000 0.407 93 V N 1.348 121.285 119.914 0.038 0.000 2.231 93 V HA -0.312 3.807 4.120 -0.002 0.000 0.248 93 V C 2.436 178.570 176.094 0.066 0.000 1.054 93 V CA 1.984 64.322 62.300 0.062 0.000 1.015 93 V CB -0.656 31.206 31.823 0.065 0.000 0.638 93 V HN 0.364 nan 8.190 nan 0.000 0.444 94 L N -0.642 120.606 121.223 0.042 0.000 2.046 94 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 94 L C 2.654 179.571 176.870 0.077 0.000 1.077 94 L CA 1.587 56.457 54.840 0.050 0.000 0.747 94 L CB -0.580 41.470 42.059 -0.015 0.000 0.896 94 L HN 0.340 nan 8.230 nan 0.000 0.432 95 E N 0.262 120.489 120.200 0.045 0.000 2.070 95 E HA -0.280 4.069 4.350 -0.002 0.000 0.197 95 E C 1.862 178.492 176.600 0.050 0.000 1.004 95 E CA 1.620 58.045 56.400 0.042 0.000 0.805 95 E CB -0.141 29.571 29.700 0.021 0.000 0.744 95 E HN 0.365 nan 8.360 nan 0.000 0.451 96 D N -0.745 119.687 120.400 0.054 0.000 2.123 96 D HA -0.104 4.535 4.640 -0.002 0.000 0.200 96 D C 1.829 178.168 176.300 0.065 0.000 0.976 96 D CA 1.293 55.325 54.000 0.054 0.000 0.831 96 D CB -0.060 40.777 40.800 0.061 0.000 0.974 96 D HN 0.194 nan 8.370 nan 0.000 0.469 97 A N 0.907 123.786 122.820 0.097 0.000 1.986 97 A HA -0.177 4.142 4.320 -0.002 0.000 0.220 97 A C 2.262 179.882 177.584 0.060 0.000 1.171 97 A CA 1.301 53.409 52.037 0.119 0.000 0.640 97 A CB -0.734 18.388 19.000 0.203 0.000 0.811 97 A HN 0.390 nan 8.150 nan 0.000 0.451 98 L N -0.955 120.317 121.223 0.082 0.000 2.156 98 L HA 0.027 4.366 4.340 -0.002 0.000 0.208 98 L C 2.120 178.957 176.870 -0.056 0.000 1.095 98 L CA 2.296 57.128 54.840 -0.014 0.000 0.770 98 L CB -0.341 41.776 42.059 0.097 0.000 0.914 98 L HN 0.394 nan 8.230 nan 0.000 0.439 99 K N -1.243 119.151 120.400 -0.010 0.000 2.044 99 K HA 0.103 4.422 4.320 -0.002 0.000 0.204 99 K C 0.077 176.669 176.600 -0.014 0.000 1.045 99 K CA 0.686 56.966 56.287 -0.013 0.000 0.951 99 K CB 0.313 32.815 32.500 0.004 0.000 0.738 99 K HN 0.112 nan 8.250 nan 0.000 0.443 100 V N 2.889 122.805 119.914 0.004 0.000 2.270 100 V HA 0.347 4.465 4.120 -0.002 0.000 0.263 100 V C -0.407 175.695 176.094 0.013 0.000 1.066 100 V CA -0.175 62.133 62.300 0.013 0.000 0.857 100 V CB 0.400 32.243 31.823 0.033 0.000 1.099 100 V HN 0.329 nan 8.190 nan 0.000 0.476 101 M N 3.051 122.645 119.600 -0.011 0.000 2.490 101 M HA 0.313 4.792 4.480 -0.002 0.000 0.286 101 M C -0.106 176.187 176.300 -0.012 0.000 1.185 101 M CA -0.578 54.716 55.300 -0.010 0.000 0.912 101 M CB 2.195 34.754 32.600 -0.070 0.000 1.744 101 M HN 0.620 nan 8.290 nan 0.000 0.494 102 D N 2.865 123.280 120.400 0.024 0.000 1.706 102 D HA -0.157 4.482 4.640 -0.002 0.000 0.299 102 D C -0.151 176.160 176.300 0.018 0.000 1.173 102 D CA 1.130 55.149 54.000 0.031 0.000 1.020 102 D CB -0.484 40.353 40.800 0.061 0.000 1.690 102 D HN 0.773 nan 8.370 nan 0.000 0.585 103 E N 1.856 122.093 120.200 0.062 0.000 1.986 103 E HA 0.339 4.688 4.350 -0.002 0.000 0.264 103 E C -2.151 174.525 176.600 0.125 0.000 1.023 103 E CA -2.091 54.349 56.400 0.066 0.000 0.834 103 E CB 0.540 30.267 29.700 0.045 0.000 1.111 103 E HN 0.194 nan 8.360 nan 0.000 0.417 104 P HA -0.101 nan 4.420 nan 0.000 0.265 104 P C -0.436 176.780 177.300 -0.142 0.000 1.193 104 P CA -0.066 62.845 63.100 -0.315 0.000 0.765 104 P CB 0.223 31.645 31.700 -0.463 0.000 0.823 105 F N 1.526 121.373 119.950 -0.171 0.000 2.647 105 F HA 0.487 5.013 4.527 -0.002 0.000 0.300 105 F C -0.221 175.663 175.800 0.140 0.000 1.106 105 F CA -1.228 56.790 58.000 0.031 0.000 1.313 105 F CB -0.418 38.535 39.000 -0.079 0.000 1.007 105 F HN 0.091 nan 8.300 nan 0.000 0.536 106 F N -1.452 118.375 119.950 -0.204 0.000 2.672 106 F HA 0.835 5.360 4.527 -0.002 0.000 0.311 106 F C -0.247 175.492 175.800 -0.102 0.000 1.113 106 F CA -1.971 55.959 58.000 -0.118 0.000 0.996 106 F CB 0.564 39.465 39.000 -0.166 0.000 1.286 106 F HN 0.076 nan 8.300 nan 0.000 0.441 107 G N 0.900 109.797 108.800 0.163 0.000 2.511 107 G HA2 0.599 4.558 3.960 -0.002 0.000 0.316 107 G HA3 0.599 4.558 3.960 -0.002 0.000 0.316 107 G C -2.142 172.846 174.900 0.146 0.000 1.210 107 G CA -1.981 43.167 45.100 0.080 0.000 0.969 107 G HN 0.503 nan 8.290 nan 0.000 0.492 108 P HA -0.139 nan 4.420 nan 0.000 0.219 108 P C 1.311 178.645 177.300 0.056 0.000 1.146 108 P CA 1.305 64.446 63.100 0.068 0.000 0.808 108 P CB 0.230 31.949 31.700 0.031 0.000 0.779 109 E N 0.405 120.639 120.200 0.057 0.000 2.208 109 E HA -0.162 4.186 4.350 -0.002 0.000 0.193 109 E C 1.205 177.835 176.600 0.049 0.000 0.988 109 E CA 1.001 57.428 56.400 0.046 0.000 0.828 109 E CB -0.998 28.732 29.700 0.050 0.000 0.763 109 E HN 0.254 nan 8.360 nan 0.000 0.478 110 D N 1.245 121.695 120.400 0.083 0.000 2.149 110 D HA -0.053 4.585 4.640 -0.002 0.000 0.201 110 D C 2.249 178.530 176.300 -0.032 0.000 0.972 110 D CA 0.881 54.927 54.000 0.078 0.000 0.835 110 D CB 0.071 40.964 40.800 0.156 0.000 0.966 110 D HN 0.097 nan 8.370 nan 0.000 0.476 111 V N 2.222 122.133 119.914 -0.006 0.000 2.307 111 V HA -0.234 3.885 4.120 -0.002 0.000 0.245 111 V C 2.563 178.592 176.094 -0.107 0.000 1.045 111 V CA 2.089 64.346 62.300 -0.071 0.000 1.024 111 V CB -0.695 31.141 31.823 0.023 0.000 0.651 111 V HN 0.321 nan 8.190 nan 0.000 0.449 112 E N 0.544 120.708 120.200 -0.060 0.000 2.204 112 E HA -0.298 4.051 4.350 -0.002 0.000 0.195 112 E C 1.968 178.506 176.600 -0.103 0.000 0.990 112 E CA 1.592 57.952 56.400 -0.067 0.000 0.821 112 E CB -0.264 29.417 29.700 -0.032 0.000 0.750 112 E HN 0.609 nan 8.360 nan 0.000 0.477 113 E N 1.409 121.536 120.200 -0.121 0.000 2.047 113 E HA -0.100 4.249 4.350 -0.002 0.000 0.191 113 E C 2.011 178.331 176.600 -0.467 0.000 0.987 113 E CA 1.690 58.004 56.400 -0.143 0.000 0.799 113 E CB -0.378 29.285 29.700 -0.062 0.000 0.752 113 E HN 0.363 nan 8.360 nan 0.000 0.449 114 A N 0.624 122.961 122.820 -0.804 0.000 1.858 114 A HA -0.139 4.179 4.320 -0.002 0.000 0.216 114 A C 2.331 179.621 177.584 -0.491 0.000 1.190 114 A CA 1.551 52.865 52.037 -1.205 0.000 0.617 114 A CB -0.950 17.632 19.000 -0.698 0.000 0.827 114 A HN 0.335 nan 8.150 nan 0.000 0.443 115 L N -0.533 120.524 121.223 -0.276 0.000 2.127 115 L HA -0.165 4.174 4.340 -0.002 0.000 0.211 115 L C 2.588 179.380 176.870 -0.130 0.000 1.089 115 L CA 1.006 55.754 54.840 -0.154 0.000 0.757 115 L CB -0.653 41.340 42.059 -0.111 0.000 0.899 115 L HN 0.522 nan 8.230 nan 0.000 0.434 116 G N -2.094 106.622 108.800 -0.140 0.000 2.744 116 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.211 116 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.211 116 G C 0.815 175.571 174.900 -0.239 0.000 1.143 116 G CA 0.116 45.121 45.100 -0.159 0.000 0.788 116 G HN 0.446 nan 8.290 nan 0.000 0.534 117 H N -0.802 118.170 119.070 -0.163 0.000 2.542 117 H HA 0.372 4.926 4.556 -0.002 0.000 0.283 117 H C 0.515 175.797 175.328 -0.076 0.000 1.059 117 H CA -0.503 55.502 56.048 -0.071 0.000 1.162 117 H CB 0.340 30.155 29.762 0.087 0.000 1.539 117 H HN 0.126 nan 8.280 nan 0.000 0.543 118 L N 1.698 122.908 121.223 -0.022 0.000 2.367 118 L HA 0.289 4.627 4.340 -0.002 0.000 0.275 118 L C 0.180 176.998 176.870 -0.086 0.000 1.129 118 L CA 0.212 55.024 54.840 -0.047 0.000 0.839 118 L CB 0.682 42.714 42.059 -0.045 0.000 1.133 118 L HN 0.149 nan 8.230 nan 0.000 0.453 119 R N 4.509 124.931 120.500 -0.130 0.000 2.561 119 R HA 0.414 4.753 4.340 -0.002 0.000 0.297 119 R C -2.509 173.811 176.300 0.033 0.000 0.969 119 R CA -1.857 54.183 56.100 -0.100 0.000 0.879 119 R CB 2.031 32.176 30.300 -0.258 0.000 1.178 119 R HN 0.361 nan 8.270 nan 0.000 0.445 120 P HA 0.076 nan 4.420 nan 0.000 0.271 120 P C -1.056 176.338 177.300 0.156 0.000 1.216 120 P CA -0.279 62.875 63.100 0.089 0.000 0.776 120 P CB 1.070 32.799 31.700 0.049 0.000 0.881 121 L N 2.607 123.926 121.223 0.160 0.000 2.596 121 L HA 0.372 4.711 4.340 -0.002 0.000 0.265 121 L C -0.475 176.463 176.870 0.114 0.000 0.962 121 L CA -0.317 54.600 54.840 0.128 0.000 0.891 121 L CB 1.515 43.644 42.059 0.116 0.000 1.248 121 L HN 0.190 nan 8.230 nan 0.000 0.410 122 E N 2.464 122.672 120.200 0.012 0.000 2.292 122 E HA 0.302 4.651 4.350 -0.002 0.000 0.258 122 E C -0.979 175.566 176.600 -0.091 0.000 1.115 122 E CA -0.492 55.861 56.400 -0.077 0.000 0.929 122 E CB 0.424 30.110 29.700 -0.024 0.000 1.161 122 E HN 0.406 nan 8.360 nan 0.000 0.453 123 Y N 0.067 120.377 120.300 0.016 0.000 2.620 123 Y HA 0.206 4.755 4.550 -0.002 0.000 0.330 123 Y C 1.770 177.605 175.900 -0.109 0.000 1.186 123 Y CA 1.512 59.579 58.100 -0.055 0.000 1.467 123 Y CB 0.034 38.441 38.460 -0.088 0.000 1.262 123 Y HN 0.749 nan 8.280 nan 0.000 0.550 124 G N 1.529 110.293 108.800 -0.060 0.000 2.245 124 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.264 124 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.264 124 G C 0.044 174.804 174.900 -0.234 0.000 0.985 124 G CA 0.087 45.101 45.100 -0.144 0.000 0.625 124 G HN 0.605 nan 8.290 nan 0.000 0.536 125 E N -0.274 119.801 120.200 -0.209 0.000 2.316 125 E HA 0.375 4.724 4.350 -0.002 0.000 0.275 125 E C -0.426 175.978 176.600 -0.326 0.000 1.029 125 E CA -0.500 55.816 56.400 -0.140 0.000 0.871 125 E CB 0.524 30.176 29.700 -0.080 0.000 1.022 125 E HN 0.385 nan 8.360 nan 0.000 0.418 126 W N 3.168 124.407 121.300 -0.102 0.000 2.417 126 W HA 0.329 4.987 4.660 -0.002 0.000 0.317 126 W C -0.110 176.301 176.519 -0.180 0.000 1.121 126 W CA -0.460 56.803 57.345 -0.138 0.000 1.208 126 W CB 0.653 30.056 29.460 -0.094 0.000 1.253 126 W HN 0.263 nan 8.180 nan 0.000 0.533 127 L N 4.946 126.132 121.223 -0.061 0.000 2.295 127 L HA 0.521 4.860 4.340 -0.002 0.000 0.285 127 L C -0.089 176.751 176.870 -0.051 0.000 1.035 127 L CA -0.846 53.881 54.840 -0.190 0.000 0.806 127 L CB 0.600 42.388 42.059 -0.451 0.000 1.214 127 L HN 0.308 nan 8.230 nan 0.000 0.426 128 R N 6.668 127.140 120.500 -0.046 0.000 2.310 128 R HA 0.528 4.867 4.340 -0.002 0.000 0.324 128 R C -1.302 174.984 176.300 -0.024 0.000 0.955 128 R CA -0.507 55.585 56.100 -0.013 0.000 0.830 128 R CB 1.333 31.631 30.300 -0.003 0.000 1.154 128 R HN 0.593 nan 8.270 nan 0.000 0.458 129 L N 2.419 123.632 121.223 -0.017 0.000 2.415 129 L HA 0.369 4.708 4.340 -0.002 0.000 0.268 129 L C 1.033 177.902 176.870 -0.002 0.000 0.984 129 L CA -0.502 54.334 54.840 -0.007 0.000 0.853 129 L CB 1.800 43.853 42.059 -0.009 0.000 1.215 129 L HN 0.891 nan 8.230 nan 0.000 0.419 130 G N 3.053 111.853 108.800 0.001 0.000 2.591 130 G HA2 -0.358 3.600 3.960 -0.002 0.000 0.298 130 G HA3 -0.358 3.600 3.960 -0.002 0.000 0.298 130 G C 0.558 175.455 174.900 -0.006 0.000 1.195 130 G CA 0.463 45.562 45.100 -0.001 0.000 0.989 130 G HN 0.874 nan 8.290 nan 0.000 0.551 131 A N -0.704 122.112 122.820 -0.006 0.000 2.507 131 A HA 0.681 5.000 4.320 -0.002 0.000 0.270 131 A C 0.392 177.972 177.584 -0.007 0.000 1.318 131 A CA 0.980 53.011 52.037 -0.010 0.000 0.924 131 A CB -0.017 18.977 19.000 -0.011 0.000 1.061 131 A HN 1.567 nan 8.150 nan 0.000 0.516 132 L N -0.057 121.165 121.223 -0.001 0.000 2.334 132 L HA 0.705 5.044 4.340 -0.002 0.000 0.276 132 L C -0.558 176.328 176.870 0.027 0.000 1.014 132 L CA -0.026 54.821 54.840 0.011 0.000 0.815 132 L CB 2.072 44.135 42.059 0.007 0.000 1.268 132 L HN -0.004 nan 8.230 nan 0.000 0.428 133 S N 5.263 121.005 115.700 0.070 0.000 2.519 133 S HA 0.818 5.287 4.470 -0.002 0.000 0.309 133 S C -0.952 173.810 174.600 0.270 0.000 1.100 133 S CA -0.459 57.843 58.200 0.171 0.000 1.059 133 S CB 1.193 64.463 63.200 0.117 0.000 1.008 133 S HN 0.491 nan 8.310 nan 0.000 0.478 134 L N 2.199 123.535 121.223 0.188 0.000 2.381 134 L HA 0.974 5.313 4.340 -0.002 0.000 0.268 134 L C -0.281 176.343 176.870 -0.409 0.000 0.997 134 L CA -0.571 54.232 54.840 -0.062 0.000 0.818 134 L CB 1.967 43.919 42.059 -0.179 0.000 1.310 134 L HN 0.755 nan 8.230 nan 0.000 0.416 135 A N 1.320 123.721 122.820 -0.697 0.000 2.594 135 A HA 0.838 5.157 4.320 -0.002 0.000 0.295 135 A C -1.614 175.599 177.584 -0.619 0.000 1.071 135 A CA -0.426 51.009 52.037 -1.004 0.000 0.685 135 A CB 1.114 18.925 19.000 -1.982 0.000 1.285 135 A HN 0.354 nan 8.150 nan 0.000 0.405 136 F N 0.809 120.476 119.950 -0.472 0.000 2.385 136 F HA 0.627 5.153 4.527 -0.002 0.000 0.336 136 F C 1.108 176.634 175.800 -0.455 0.000 1.100 136 F CA -0.210 57.550 58.000 -0.400 0.000 1.116 136 F CB 1.900 40.687 39.000 -0.354 0.000 1.166 136 F HN 0.726 nan 8.300 nan 0.000 0.511 137 G N 0.953 109.369 108.800 -0.640 0.000 2.473 137 G HA2 0.452 4.411 3.960 -0.002 0.000 0.321 137 G HA3 0.452 4.411 3.960 -0.002 0.000 0.321 137 G C -1.437 173.093 174.900 -0.616 0.000 1.200 137 G CA -0.732 43.724 45.100 -1.073 0.000 0.963 137 G HN 0.440 nan 8.290 nan 0.000 0.483 138 Q N 0.104 119.749 119.800 -0.259 0.000 2.262 138 Q HA 0.488 4.826 4.340 -0.002 0.000 0.272 138 Q C 0.782 176.879 176.000 0.163 0.000 1.076 138 Q CA 0.706 56.385 55.803 -0.207 0.000 0.905 138 Q CB 1.182 29.728 28.738 -0.320 0.000 1.182 138 Q HN 0.559 nan 8.270 nan 0.000 0.390 139 A N 3.592 126.469 122.820 0.095 0.000 2.063 139 A HA 0.387 4.706 4.320 -0.002 0.000 0.211 139 A C 1.375 178.924 177.584 -0.058 0.000 1.177 139 A CA 0.550 52.632 52.037 0.074 0.000 0.759 139 A CB -0.492 18.491 19.000 -0.028 0.000 0.857 139 A HN 1.388 nan 8.150 nan 0.000 0.468 140 G N -0.944 107.807 108.800 -0.082 0.000 2.225 140 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.267 140 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.267 140 G C 0.521 175.349 174.900 -0.122 0.000 1.024 140 G CA 1.293 46.328 45.100 -0.108 0.000 0.784 140 G HN 0.898 nan 8.290 nan 0.000 0.507 141 H N -0.894 118.005 119.070 -0.285 0.000 2.604 141 H HA 0.668 5.223 4.556 -0.002 0.000 0.273 141 H C 0.959 176.073 175.328 -0.357 0.000 0.971 141 H CA 1.097 56.925 56.048 -0.368 0.000 1.249 141 H CB 0.304 29.739 29.762 -0.545 0.000 1.449 141 H HN 0.414 nan 8.280 nan 0.000 0.512 142 L N -0.064 120.893 121.223 -0.443 0.000 2.710 142 L HA 0.355 4.694 4.340 -0.002 0.000 0.260 142 L C -2.612 174.049 176.870 -0.349 0.000 0.993 142 L CA -2.427 52.143 54.840 -0.449 0.000 0.877 142 L CB 2.634 44.357 42.059 -0.561 0.000 1.461 142 L HN -0.059 nan 8.230 nan 0.000 0.413 143 P HA 0.098 nan 4.420 nan 0.000 0.258 143 P C 0.576 177.569 177.300 -0.511 0.000 1.187 143 P CA 1.066 63.844 63.100 -0.536 0.000 0.767 143 P CB 0.409 31.676 31.700 -0.722 0.000 0.770 144 G N 2.255 110.835 108.800 -0.367 0.000 2.159 144 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.256 144 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.256 144 G C 0.344 175.086 174.900 -0.265 0.000 0.977 144 G CA 0.188 45.064 45.100 -0.372 0.000 0.652 144 G HN 0.735 nan 8.290 nan 0.000 0.531 145 S N -0.354 115.242 115.700 -0.175 0.000 2.585 145 S HA 0.862 5.331 4.470 -0.002 0.000 0.273 145 S C 0.284 174.813 174.600 -0.118 0.000 1.339 145 S CA 0.818 58.904 58.200 -0.190 0.000 1.028 145 S CB 2.255 65.311 63.200 -0.240 0.000 0.906 145 S HN 2.068 nan 8.310 nan 0.000 0.528 146 A N 1.456 124.141 122.820 -0.224 0.000 2.602 146 A HA 0.784 5.103 4.320 -0.002 0.000 0.290 146 A C -0.811 176.721 177.584 -0.086 0.000 1.114 146 A CA -1.126 50.802 52.037 -0.182 0.000 0.683 146 A CB 0.762 19.441 19.000 -0.534 0.000 1.281 146 A HN 1.270 nan 8.150 nan 0.000 0.416 147 F N -0.698 119.253 119.950 0.001 0.000 2.541 147 F HA 0.874 5.399 4.527 -0.002 0.000 0.331 147 F C -0.534 175.370 175.800 0.173 0.000 1.057 147 F CA -1.293 56.699 58.000 -0.013 0.000 0.975 147 F CB 1.181 40.217 39.000 0.059 0.000 1.246 147 F HN 0.304 nan 8.300 nan 0.000 0.484 148 V N 2.101 122.255 119.914 0.401 0.000 2.513 148 V HA 0.536 4.655 4.120 -0.002 0.000 0.299 148 V C -0.612 175.670 176.094 0.314 0.000 1.035 148 V CA -0.881 61.605 62.300 0.309 0.000 0.889 148 V CB 1.645 33.676 31.823 0.347 0.000 0.988 148 V HN 0.734 nan 8.190 nan 0.000 0.440 149 V N 3.695 123.689 119.914 0.134 0.000 2.384 149 V HA 0.780 4.898 4.120 -0.002 0.000 0.287 149 V C 0.226 176.385 176.094 0.108 0.000 1.020 149 V CA -0.437 61.959 62.300 0.159 0.000 0.850 149 V CB 1.543 33.445 31.823 0.131 0.000 0.987 149 V HN 0.992 nan 8.190 nan 0.000 0.436 150 A N 4.576 127.483 122.820 0.144 0.000 2.304 150 A HA 0.784 5.103 4.320 -0.002 0.000 0.314 150 A C -0.631 177.033 177.584 0.135 0.000 1.187 150 A CA -0.554 51.557 52.037 0.123 0.000 0.810 150 A CB 1.460 20.511 19.000 0.085 0.000 1.183 150 A HN 0.587 nan 8.150 nan 0.000 0.487 151 Q N 1.359 121.253 119.800 0.158 0.000 2.333 151 Q HA 0.720 5.058 4.340 -0.002 0.000 0.267 151 Q C -0.478 175.555 176.000 0.055 0.000 1.012 151 Q CA -0.026 55.841 55.803 0.106 0.000 0.824 151 Q CB 1.920 30.726 28.738 0.113 0.000 1.290 151 Q HN 1.396 nan 8.270 nan 0.000 0.449 152 G N 1.734 110.551 108.800 0.028 0.000 2.442 152 G HA2 0.309 4.268 3.960 -0.002 0.000 0.296 152 G HA3 0.309 4.268 3.960 -0.002 0.000 0.296 152 G C -1.165 173.736 174.900 0.003 0.000 1.564 152 G CA -0.441 44.665 45.100 0.010 0.000 0.828 152 G HN 0.638 nan 8.290 nan 0.000 0.571 153 E N -0.957 119.240 120.200 -0.005 0.000 2.586 153 E HA -0.223 4.125 4.350 -0.002 0.000 0.259 153 E C 1.381 177.978 176.600 -0.006 0.000 1.107 153 E CA 1.410 57.806 56.400 -0.006 0.000 0.754 153 E CB -1.285 28.413 29.700 -0.003 0.000 1.335 153 E HN 2.524 nan 8.360 nan 0.000 0.411 154 G N -0.003 108.792 108.800 -0.009 0.000 2.179 154 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.257 154 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.257 154 G C 0.096 174.994 174.900 -0.004 0.000 1.010 154 G CA 0.844 45.938 45.100 -0.010 0.000 0.736 154 G HN 0.244 nan 8.290 nan 0.000 0.513 155 R N -0.957 119.545 120.500 0.003 0.000 2.837 155 R HA 0.719 5.057 4.340 -0.002 0.000 0.271 155 R C -1.037 175.278 176.300 0.024 0.000 0.993 155 R CA -0.569 55.537 56.100 0.010 0.000 0.931 155 R CB 1.750 32.056 30.300 0.008 0.000 1.206 155 R HN 0.123 nan 8.270 nan 0.000 0.474 156 T N 2.035 116.607 114.554 0.030 0.000 2.879 156 T HA 0.434 4.783 4.350 -0.002 0.000 0.290 156 T C -1.077 173.656 174.700 0.054 0.000 0.993 156 T CA -0.604 61.528 62.100 0.052 0.000 0.975 156 T CB 1.398 70.299 68.868 0.055 0.000 0.981 156 T HN 0.343 nan 8.240 nan 0.000 0.439 157 L N 4.080 125.349 121.223 0.077 0.000 2.362 157 L HA 0.892 5.230 4.340 -0.002 0.000 0.271 157 L C -1.423 175.527 176.870 0.133 0.000 1.002 157 L CA -0.599 54.291 54.840 0.084 0.000 0.818 157 L CB 1.766 43.869 42.059 0.074 0.000 1.298 157 L HN 0.451 nan 8.230 nan 0.000 0.420 158 V N 5.107 125.109 119.914 0.146 0.000 2.531 158 V HA 0.356 4.475 4.120 -0.002 0.000 0.301 158 V C -1.233 175.038 176.094 0.296 0.000 1.034 158 V CA -0.489 61.946 62.300 0.225 0.000 0.865 158 V CB 1.456 33.360 31.823 0.136 0.000 0.995 158 V HN 0.740 nan 8.190 nan 0.000 0.424 159 Y N 3.980 124.413 120.300 0.221 0.000 2.334 159 Y HA 0.340 4.889 4.550 -0.002 0.000 0.336 159 Y C 1.492 177.548 175.900 0.260 0.000 0.960 159 Y CA -0.158 58.043 58.100 0.168 0.000 1.164 159 Y CB 2.079 40.615 38.460 0.128 0.000 1.155 159 Y HN 0.764 nan 8.280 nan 0.000 0.478 160 S N 4.013 119.644 115.700 -0.116 0.000 2.423 160 S HA 0.151 4.619 4.470 -0.002 0.000 0.231 160 S C 1.303 175.565 174.600 -0.563 0.000 1.014 160 S CA 0.725 58.738 58.200 -0.313 0.000 0.965 160 S CB -0.786 62.138 63.200 -0.461 0.000 0.785 160 S HN 1.471 nan 8.310 nan 0.000 0.495 161 G N 1.512 109.647 108.800 -1.109 0.000 2.564 161 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.273 161 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.273 161 G C -1.075 173.552 174.900 -0.454 0.000 1.242 161 G CA 0.267 44.934 45.100 -0.722 0.000 0.951 161 G HN 0.531 nan 8.290 nan 0.000 0.564 162 D N 0.659 120.750 120.400 -0.515 0.000 2.217 162 D HA 0.618 5.257 4.640 -0.002 0.000 0.243 162 D C 0.389 176.288 176.300 -0.667 0.000 1.054 162 D CA -0.230 53.354 54.000 -0.693 0.000 0.838 162 D CB 1.298 41.387 40.800 -1.185 0.000 1.162 162 D HN 0.502 nan 8.370 nan 0.000 0.472 163 L N 1.550 122.454 121.223 -0.531 0.000 2.307 163 L HA 0.537 4.875 4.340 -0.002 0.000 0.282 163 L C 1.354 178.068 176.870 -0.261 0.000 1.051 163 L CA -0.736 53.829 54.840 -0.458 0.000 0.804 163 L CB 1.481 43.156 42.059 -0.640 0.000 1.197 163 L HN 0.314 nan 8.230 nan 0.000 0.431 164 G N 1.084 109.786 108.800 -0.163 0.000 2.621 164 G HA2 0.047 4.005 3.960 -0.002 0.000 0.271 164 G HA3 0.047 4.005 3.960 -0.002 0.000 0.271 164 G C -0.422 174.444 174.900 -0.057 0.000 1.236 164 G CA -0.547 44.515 45.100 -0.064 0.000 0.958 164 G HN 0.778 nan 8.290 nan 0.000 0.512 165 N N -0.579 118.093 118.700 -0.047 0.000 2.558 165 N HA 0.092 4.831 4.740 -0.002 0.000 0.233 165 N C 1.772 177.245 175.510 -0.061 0.000 1.038 165 N CA -0.526 52.509 53.050 -0.026 0.000 0.934 165 N CB 0.387 38.847 38.487 -0.045 0.000 1.175 165 N HN 0.583 nan 8.380 nan 0.000 0.512 166 R N 2.682 123.161 120.500 -0.034 0.000 2.303 166 R HA -0.149 4.189 4.340 -0.002 0.000 0.225 166 R C 0.527 176.802 176.300 -0.043 0.000 1.114 166 R CA 1.318 57.397 56.100 -0.035 0.000 1.007 166 R CB -0.085 30.214 30.300 -0.001 0.000 0.861 166 R HN 0.623 nan 8.270 nan 0.000 0.471 167 E N 0.959 121.134 120.200 -0.043 0.000 2.216 167 E HA -0.021 4.328 4.350 -0.002 0.000 0.192 167 E C 0.111 176.593 176.600 -0.196 0.000 0.988 167 E CA 0.498 56.881 56.400 -0.029 0.000 0.834 167 E CB 0.188 29.927 29.700 0.064 0.000 0.772 167 E HN 0.371 nan 8.360 nan 0.000 0.479 168 K N 0.847 120.996 120.400 -0.419 0.000 2.234 168 K HA -0.017 4.302 4.320 -0.002 0.000 0.251 168 K C 0.217 176.588 176.600 -0.382 0.000 1.011 168 K CA 0.175 55.969 56.287 -0.822 0.000 0.889 168 K CB 0.411 32.537 32.500 -0.624 0.000 1.011 168 K HN -0.090 nan 8.250 nan 0.000 0.505 169 D N -0.166 120.063 120.400 -0.284 0.000 2.423 169 D HA -0.004 4.635 4.640 -0.002 0.000 0.208 169 D C 1.440 177.634 176.300 -0.176 0.000 1.068 169 D CA 0.314 54.267 54.000 -0.079 0.000 0.860 169 D CB 0.343 41.237 40.800 0.156 0.000 0.992 169 D HN 0.124 nan 8.370 nan 0.000 0.504 170 V N 0.537 120.305 119.914 -0.243 0.000 2.488 170 V HA -0.045 4.073 4.120 -0.002 0.000 0.246 170 V C 0.676 176.749 176.094 -0.035 0.000 1.046 170 V CA 0.961 63.089 62.300 -0.287 0.000 1.053 170 V CB -0.075 31.635 31.823 -0.188 0.000 0.679 170 V HN 0.046 nan 8.190 nan 0.000 0.458 171 L N 1.112 122.309 121.223 -0.044 0.000 2.331 171 L HA 0.488 4.826 4.340 -0.002 0.000 0.275 171 L C -2.233 174.600 176.870 -0.062 0.000 1.022 171 L CA -2.107 52.718 54.840 -0.025 0.000 0.812 171 L CB 0.799 42.812 42.059 -0.077 0.000 1.257 171 L HN -0.028 nan 8.230 nan 0.000 0.435 172 P HA 0.011 nan 4.420 nan 0.000 0.267 172 P C -0.920 176.334 177.300 -0.076 0.000 1.200 172 P CA -0.347 62.706 63.100 -0.079 0.000 0.772 172 P CB 0.532 32.162 31.700 -0.117 0.000 0.855 173 D N 2.862 123.230 120.400 -0.053 0.000 2.423 173 D HA 0.119 4.758 4.640 -0.002 0.000 0.238 173 D C -1.940 174.351 176.300 -0.015 0.000 1.142 173 D CA -0.624 53.357 54.000 -0.030 0.000 0.884 173 D CB -0.626 40.170 40.800 -0.007 0.000 1.199 173 D HN 0.246 nan 8.370 nan 0.000 0.438 174 P HA 0.025 nan 4.420 nan 0.000 0.269 174 P C -0.296 177.101 177.300 0.162 0.000 1.215 174 P CA -0.133 63.007 63.100 0.067 0.000 0.780 174 P CB 0.642 32.346 31.700 0.008 0.000 0.898 175 S N 2.380 118.244 115.700 0.274 0.000 2.610 175 S HA 0.331 4.800 4.470 -0.002 0.000 0.273 175 S C -0.002 174.791 174.600 0.322 0.000 1.274 175 S CA -0.671 57.693 58.200 0.272 0.000 1.023 175 S CB -0.114 63.266 63.200 0.299 0.000 0.962 175 S HN 0.231 nan 8.310 nan 0.000 0.523 176 L N 4.362 125.651 121.223 0.110 0.000 2.464 176 L HA 0.388 4.727 4.340 -0.002 0.000 0.264 176 L C -1.642 175.057 176.870 -0.285 0.000 1.199 176 L CA -1.619 53.117 54.840 -0.172 0.000 0.818 176 L CB 0.419 42.378 42.059 -0.165 0.000 1.102 176 L HN 0.615 nan 8.230 nan 0.000 0.473 177 P HA 0.353 nan 4.420 nan 0.000 0.283 177 P C -2.722 174.395 177.300 -0.305 0.000 1.271 177 P CA -1.708 61.000 63.100 -0.653 0.000 0.841 177 P CB 0.669 31.584 31.700 -1.308 0.000 1.122 178 P HA 0.200 nan 4.420 nan 0.000 0.276 178 P C -0.407 176.833 177.300 -0.099 0.000 1.261 178 P CA -0.517 62.559 63.100 -0.040 0.000 0.800 178 P CB 0.488 32.230 31.700 0.070 0.000 1.066 179 L N 0.759 121.941 121.223 -0.068 0.000 2.410 179 L HA 0.436 4.775 4.340 -0.002 0.000 0.273 179 L C -0.191 176.655 176.870 -0.041 0.000 1.144 179 L CA 0.174 54.971 54.840 -0.073 0.000 0.863 179 L CB -0.685 41.343 42.059 -0.051 0.000 1.140 179 L HN 0.567 nan 8.230 nan 0.000 0.463 180 A N 3.882 126.673 122.820 -0.049 0.000 2.430 180 A HA 0.475 4.793 4.320 -0.002 0.000 0.300 180 A C 0.413 177.989 177.584 -0.014 0.000 1.124 180 A CA -0.522 51.505 52.037 -0.016 0.000 0.766 180 A CB 0.791 19.789 19.000 -0.004 0.000 1.328 180 A HN 0.780 nan 8.150 nan 0.000 0.424 181 D N -0.689 119.711 120.400 0.000 0.000 2.277 181 D HA 0.084 4.722 4.640 -0.002 0.000 0.208 181 D C -0.281 176.019 176.300 0.000 0.000 0.962 181 D CA 1.309 55.308 54.000 -0.001 0.000 0.865 181 D CB 0.333 41.135 40.800 0.003 0.000 0.939 181 D HN 0.272 nan 8.370 nan 0.000 0.510 182 L N 0.214 121.442 121.223 0.008 0.000 2.565 182 L HA 0.270 4.609 4.340 -0.002 0.000 0.261 182 L C -1.809 175.079 176.870 0.031 0.000 0.932 182 L CA -0.639 54.210 54.840 0.014 0.000 0.878 182 L CB 2.354 44.421 42.059 0.013 0.000 1.333 182 L HN -0.361 nan 8.230 nan 0.000 0.409 183 V N 5.389 125.324 119.914 0.036 0.000 2.407 183 V HA 0.461 4.580 4.120 -0.002 0.000 0.291 183 V C -0.555 175.599 176.094 0.101 0.000 1.018 183 V CA -0.490 61.855 62.300 0.075 0.000 0.842 183 V CB 1.530 33.382 31.823 0.049 0.000 0.996 183 V HN 0.670 nan 8.190 nan 0.000 0.426 184 L N 5.807 127.112 121.223 0.138 0.000 2.282 184 L HA 0.800 5.139 4.340 -0.002 0.000 0.287 184 L C 0.328 177.314 176.870 0.194 0.000 1.075 184 L CA 0.213 55.123 54.840 0.115 0.000 0.839 184 L CB 0.339 42.426 42.059 0.047 0.000 1.219 184 L HN 0.751 nan 8.230 nan 0.000 0.434 185 A N 4.034 126.936 122.820 0.137 0.000 2.356 185 A HA 0.727 5.046 4.320 -0.002 0.000 0.323 185 A C -0.527 177.095 177.584 0.063 0.000 1.119 185 A CA -0.709 51.390 52.037 0.103 0.000 0.790 185 A CB 0.872 19.966 19.000 0.156 0.000 1.273 185 A HN 0.751 nan 8.150 nan 0.000 0.452 186 E N 0.205 120.399 120.200 -0.012 0.000 2.349 186 E HA 0.540 4.888 4.350 -0.002 0.000 0.262 186 E C 0.407 177.008 176.600 0.002 0.000 1.088 186 E CA -0.091 56.315 56.400 0.010 0.000 0.899 186 E CB 0.919 30.533 29.700 -0.142 0.000 1.044 186 E HN 0.683 nan 8.360 nan 0.000 0.420 187 G N 1.137 109.958 108.800 0.036 0.000 4.773 187 G HA2 0.040 3.999 3.960 -0.002 0.000 0.269 187 G HA3 0.040 3.999 3.960 -0.002 0.000 0.269 187 G C 0.546 175.435 174.900 -0.019 0.000 0.992 187 G CA -0.038 45.071 45.100 0.014 0.000 0.775 187 G HN 0.498 nan 8.290 nan 0.000 0.471 188 T N 0.381 114.907 114.554 -0.046 0.000 2.649 188 T HA -0.249 4.099 4.350 -0.002 0.000 0.268 188 T C 0.980 175.482 174.700 -0.329 0.000 1.036 188 T CA 1.481 63.453 62.100 -0.214 0.000 1.157 188 T CB -0.238 68.371 68.868 -0.433 0.000 0.861 188 T HN 0.372 nan 8.240 nan 0.000 0.445 189 Y N 0.677 120.914 120.300 -0.105 0.000 2.764 189 Y HA 0.507 5.055 4.550 -0.002 0.000 0.350 189 Y C 1.655 177.511 175.900 -0.074 0.000 0.982 189 Y CA -1.049 57.002 58.100 -0.082 0.000 1.431 189 Y CB 0.049 38.446 38.460 -0.104 0.000 1.326 189 Y HN 0.183 nan 8.280 nan 0.000 0.550 190 G N -0.154 108.660 108.800 0.023 0.000 2.679 190 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.212 190 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.212 190 G C 1.219 176.130 174.900 0.018 0.000 1.137 190 G CA 1.030 46.142 45.100 0.021 0.000 0.787 190 G HN 0.501 nan 8.290 nan 0.000 0.534 191 D N -0.124 120.287 120.400 0.018 0.000 2.327 191 D HA 0.092 4.730 4.640 -0.002 0.000 0.205 191 D C 1.068 177.390 176.300 0.036 0.000 0.989 191 D CA 0.093 54.107 54.000 0.022 0.000 0.873 191 D CB 0.210 41.019 40.800 0.015 0.000 0.955 191 D HN 0.445 nan 8.370 nan 0.000 0.515 192 R N -1.440 119.091 120.500 0.052 0.000 2.709 192 R HA 0.519 4.857 4.340 -0.002 0.000 0.270 192 R C -3.174 173.105 176.300 -0.035 0.000 1.038 192 R CA -1.395 54.724 56.100 0.032 0.000 0.872 192 R CB -0.213 30.122 30.300 0.060 0.000 1.259 192 R HN -0.214 nan 8.270 nan 0.000 0.473 193 P HA 0.299 nan 4.420 nan 0.000 0.281 193 P C -0.819 176.368 177.300 -0.188 0.000 1.264 193 P CA -0.359 62.632 63.100 -0.182 0.000 0.824 193 P CB 0.677 32.340 31.700 -0.061 0.000 1.092 194 H N 0.406 119.471 119.070 -0.009 0.000 2.508 194 H HA 0.197 4.751 4.556 -0.002 0.000 0.358 194 H C 0.931 176.270 175.328 0.019 0.000 1.212 194 H CA -0.288 55.753 56.048 -0.012 0.000 1.356 194 H CB 0.548 30.274 29.762 -0.059 0.000 1.525 194 H HN 0.409 nan 8.280 nan 0.000 0.578 195 R N 1.242 121.836 120.500 0.156 0.000 2.590 195 R HA 0.198 4.536 4.340 -0.002 0.000 0.274 195 R C -2.866 173.490 176.300 0.093 0.000 1.061 195 R CA -1.709 54.443 56.100 0.088 0.000 1.081 195 R CB -0.921 29.408 30.300 0.048 0.000 0.984 195 R HN 0.246 nan 8.270 nan 0.000 0.448 196 P HA -0.135 nan 4.420 nan 0.000 0.263 196 P C 0.042 177.405 177.300 0.105 0.000 1.168 196 P CA 0.390 63.547 63.100 0.096 0.000 0.759 196 P CB 0.083 31.822 31.700 0.065 0.000 0.782 197 Y N 4.459 124.774 120.300 0.026 0.000 2.181 197 Y HA -0.250 4.299 4.550 -0.002 0.000 0.288 197 Y C 2.277 178.195 175.900 0.030 0.000 1.146 197 Y CA 1.402 59.516 58.100 0.025 0.000 1.164 197 Y CB 0.028 38.530 38.460 0.070 0.000 0.982 197 Y HN 0.245 nan 8.280 nan 0.000 0.515 198 R N 0.365 120.910 120.500 0.075 0.000 2.097 198 R HA -0.258 4.081 4.340 -0.002 0.000 0.236 198 R C 2.276 178.520 176.300 -0.094 0.000 1.135 198 R CA 2.279 58.374 56.100 -0.007 0.000 0.934 198 R CB -0.646 29.685 30.300 0.051 0.000 0.846 198 R HN 0.648 nan 8.270 nan 0.000 0.431 199 E N -0.108 120.057 120.200 -0.059 0.000 2.204 199 E HA -0.105 4.243 4.350 -0.002 0.000 0.194 199 E C 1.366 177.892 176.600 -0.124 0.000 0.989 199 E CA 1.497 57.854 56.400 -0.071 0.000 0.824 199 E CB -0.163 29.517 29.700 -0.034 0.000 0.756 199 E HN 0.133 nan 8.360 nan 0.000 0.477 200 T N 0.520 114.958 114.554 -0.192 0.000 2.904 200 T HA -0.048 4.301 4.350 -0.002 0.000 0.267 200 T C 1.886 176.376 174.700 -0.349 0.000 1.059 200 T CA 1.098 63.015 62.100 -0.305 0.000 1.137 200 T CB 0.061 68.681 68.868 -0.413 0.000 0.879 200 T HN 0.061 nan 8.240 nan 0.000 0.467 201 V N 1.165 120.860 119.914 -0.365 0.000 2.331 201 V HA -0.016 4.103 4.120 -0.002 0.000 0.242 201 V C 2.541 178.579 176.094 -0.094 0.000 1.034 201 V CA 1.192 63.360 62.300 -0.221 0.000 1.027 201 V CB -0.466 31.163 31.823 -0.323 0.000 0.667 201 V HN 0.284 nan 8.190 nan 0.000 0.457 202 R N -0.027 120.389 120.500 -0.140 0.000 2.170 202 R HA -0.236 4.103 4.340 -0.002 0.000 0.242 202 R C 2.275 178.532 176.300 -0.072 0.000 1.145 202 R CA 1.816 57.852 56.100 -0.107 0.000 0.984 202 R CB -0.162 30.085 30.300 -0.089 0.000 0.869 202 R HN 0.682 nan 8.270 nan 0.000 0.455 203 E N -0.213 119.948 120.200 -0.066 0.000 2.190 203 E HA -0.123 4.226 4.350 -0.002 0.000 0.191 203 E C 1.537 178.109 176.600 -0.046 0.000 0.978 203 E CA 0.255 56.615 56.400 -0.066 0.000 0.839 203 E CB -0.019 29.635 29.700 -0.077 0.000 0.787 203 E HN 0.275 nan 8.360 nan 0.000 0.473 204 F N 1.066 120.935 119.950 -0.136 0.000 2.293 204 F HA -0.040 4.486 4.527 -0.002 0.000 0.300 204 F C 1.585 177.359 175.800 -0.042 0.000 1.086 204 F CA 0.960 58.922 58.000 -0.063 0.000 1.375 204 F CB 0.215 39.251 39.000 0.060 0.000 1.045 204 F HN 0.009 nan 8.300 nan 0.000 0.516 205 L N -0.273 120.928 121.223 -0.037 0.000 2.127 205 L HA -0.091 4.248 4.340 -0.002 0.000 0.203 205 L C 2.281 179.063 176.870 -0.148 0.000 1.080 205 L CA 1.035 55.811 54.840 -0.107 0.000 0.768 205 L CB -0.738 41.289 42.059 -0.053 0.000 0.924 205 L HN 0.072 nan 8.230 nan 0.000 0.444 206 E N 0.673 120.801 120.200 -0.120 0.000 2.085 206 E HA -0.239 4.110 4.350 -0.002 0.000 0.194 206 E C 2.237 178.753 176.600 -0.139 0.000 0.994 206 E CA 1.383 57.719 56.400 -0.107 0.000 0.801 206 E CB -0.140 29.508 29.700 -0.087 0.000 0.743 206 E HN 0.491 nan 8.360 nan 0.000 0.453 207 I N 0.998 121.445 120.570 -0.205 0.000 2.226 207 I HA -0.281 3.888 4.170 -0.002 0.000 0.245 207 I C 2.377 178.363 176.117 -0.218 0.000 1.100 207 I CA 0.900 62.059 61.300 -0.234 0.000 1.374 207 I CB -0.317 37.467 38.000 -0.359 0.000 1.057 207 I HN 0.113 nan 8.210 nan 0.000 0.413 208 L N 0.406 121.453 121.223 -0.292 0.000 1.989 208 L HA -0.244 4.095 4.340 -0.002 0.000 0.211 208 L C 2.585 179.375 176.870 -0.134 0.000 1.071 208 L CA 1.707 56.400 54.840 -0.244 0.000 0.749 208 L CB -0.637 41.255 42.059 -0.279 0.000 0.890 208 L HN 0.291 nan 8.230 nan 0.000 0.431 209 E N -0.116 120.019 120.200 -0.109 0.000 2.107 209 E HA -0.211 4.138 4.350 -0.002 0.000 0.191 209 E C 1.836 178.403 176.600 -0.055 0.000 0.982 209 E CA 0.579 56.938 56.400 -0.068 0.000 0.809 209 E CB 0.037 29.704 29.700 -0.054 0.000 0.756 209 E HN 0.109 nan 8.360 nan 0.000 0.459 210 K N 0.704 121.067 120.400 -0.061 0.000 2.574 210 K HA -0.063 4.256 4.320 -0.002 0.000 0.193 210 K C 1.385 177.968 176.600 -0.028 0.000 1.035 210 K CA 0.966 57.229 56.287 -0.040 0.000 0.982 210 K CB -0.105 32.371 32.500 -0.040 0.000 0.795 210 K HN 0.035 nan 8.250 nan 0.000 0.491 211 T N -2.044 112.487 114.554 -0.038 0.000 3.048 211 T HA 0.215 4.564 4.350 -0.002 0.000 0.254 211 T C 1.094 175.782 174.700 -0.021 0.000 0.942 211 T CA -0.162 61.925 62.100 -0.022 0.000 0.931 211 T CB -0.011 68.843 68.868 -0.024 0.000 1.220 211 T HN 0.125 nan 8.240 nan 0.000 0.503 212 L N 0.900 122.103 121.223 -0.034 0.000 2.249 212 L HA 0.232 4.571 4.340 -0.002 0.000 0.207 212 L C 2.385 179.243 176.870 -0.019 0.000 1.090 212 L CA 0.698 55.522 54.840 -0.026 0.000 0.802 212 L CB -0.170 41.866 42.059 -0.039 0.000 0.947 212 L HN 0.168 nan 8.230 nan 0.000 0.453 213 S N 0.071 115.757 115.700 -0.023 0.000 2.603 213 S HA -0.129 4.340 4.470 -0.002 0.000 0.229 213 S C 1.209 175.803 174.600 -0.011 0.000 0.972 213 S CA 0.617 58.806 58.200 -0.017 0.000 0.935 213 S CB -0.250 62.938 63.200 -0.020 0.000 0.769 213 S HN 0.567 nan 8.310 nan 0.000 0.536 214 Q N -0.170 119.625 119.800 -0.009 0.000 2.155 214 Q HA 0.474 4.813 4.340 -0.002 0.000 0.273 214 Q C 0.628 176.628 176.000 0.001 0.000 0.857 214 Q CA -0.118 55.683 55.803 -0.003 0.000 1.116 214 Q CB -0.021 28.715 28.738 -0.002 0.000 1.209 214 Q HN 0.155 nan 8.270 nan 0.000 0.460 215 G N 0.113 108.914 108.800 0.001 0.000 2.379 215 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.297 215 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.297 215 G C 0.234 175.142 174.900 0.013 0.000 1.004 215 G CA 0.216 45.321 45.100 0.008 0.000 0.921 215 G HN 0.719 nan 8.290 nan 0.000 0.511 216 G N -1.056 107.751 108.800 0.011 0.000 2.454 216 G HA2 0.650 4.609 3.960 -0.002 0.000 0.329 216 G HA3 0.650 4.609 3.960 -0.002 0.000 0.329 216 G C -0.095 174.819 174.900 0.024 0.000 1.177 216 G CA -0.913 44.197 45.100 0.017 0.000 0.951 216 G HN 0.365 nan 8.290 nan 0.000 0.485 217 K N -0.473 119.948 120.400 0.036 0.000 2.118 217 K HA 0.505 4.824 4.320 -0.002 0.000 0.264 217 K C -0.814 175.811 176.600 0.041 0.000 1.000 217 K CA -0.514 55.804 56.287 0.053 0.000 0.929 217 K CB 2.123 34.668 32.500 0.075 0.000 1.021 217 K HN 0.153 nan 8.250 nan 0.000 0.463 218 V N 4.132 124.074 119.914 0.045 0.000 2.357 218 V HA 0.194 4.313 4.120 -0.002 0.000 0.281 218 V C -0.913 175.214 176.094 0.054 0.000 1.015 218 V CA -0.871 61.446 62.300 0.028 0.000 0.827 218 V CB 0.707 32.519 31.823 -0.019 0.000 1.018 218 V HN 0.511 nan 8.190 nan 0.000 0.432 219 L N 5.818 127.069 121.223 0.048 0.000 2.312 219 L HA 0.580 4.919 4.340 -0.002 0.000 0.281 219 L C -0.137 176.738 176.870 0.010 0.000 1.070 219 L CA 0.114 54.974 54.840 0.033 0.000 0.805 219 L CB 1.210 43.284 42.059 0.025 0.000 1.174 219 L HN 0.450 nan 8.230 nan 0.000 0.434 220 I N 4.162 124.736 120.570 0.007 0.000 2.517 220 I HA 0.296 4.464 4.170 -0.002 0.000 0.280 220 I C -2.432 173.679 176.117 -0.010 0.000 1.061 220 I CA -1.668 59.654 61.300 0.037 0.000 1.091 220 I CB 1.957 40.038 38.000 0.135 0.000 1.205 220 I HN 0.353 nan 8.210 nan 0.000 0.459 221 P HA 0.196 nan 4.420 nan 0.000 0.276 221 P C -0.537 176.773 177.300 0.016 0.000 1.243 221 P CA 0.084 63.166 63.100 -0.029 0.000 0.768 221 P CB 0.895 32.601 31.700 0.009 0.000 0.856 222 T N -0.006 114.514 114.554 -0.057 0.000 2.868 222 T HA 0.614 4.963 4.350 -0.002 0.000 0.306 222 T C -0.741 173.892 174.700 -0.112 0.000 1.224 222 T CA -0.711 61.378 62.100 -0.018 0.000 1.012 222 T CB 0.589 69.479 68.868 0.037 0.000 1.221 222 T HN -0.063 nan 8.240 nan 0.000 0.499 223 F N 0.599 120.594 119.950 0.074 0.000 2.370 223 F HA 0.635 5.160 4.527 -0.002 0.000 0.324 223 F C 1.779 177.609 175.800 0.048 0.000 1.116 223 F CA -0.422 57.619 58.000 0.068 0.000 1.123 223 F CB 1.064 40.112 39.000 0.080 0.000 1.238 223 F HN 0.876 nan 8.300 nan 0.000 0.536 224 A N 1.257 124.223 122.820 0.243 0.000 2.067 224 A HA 0.031 4.350 4.320 -0.002 0.000 0.217 224 A C 1.946 179.592 177.584 0.103 0.000 1.156 224 A CA 0.912 53.023 52.037 0.123 0.000 0.683 224 A CB -0.769 18.285 19.000 0.091 0.000 0.808 224 A HN 0.588 nan 8.150 nan 0.000 0.455 225 V N -0.470 119.545 119.914 0.169 0.000 2.261 225 V HA -0.165 3.954 4.120 -0.002 0.000 0.246 225 V C 2.321 178.490 176.094 0.126 0.000 1.047 225 V CA 2.338 64.722 62.300 0.142 0.000 1.015 225 V CB -0.241 31.700 31.823 0.196 0.000 0.642 225 V HN 0.711 nan 8.190 nan 0.000 0.446 226 E N -1.679 118.600 120.200 0.132 0.000 2.640 226 E HA 0.026 4.375 4.350 -0.002 0.000 0.197 226 E C 2.051 178.697 176.600 0.078 0.000 0.925 226 E CA -0.090 56.385 56.400 0.124 0.000 1.604 226 E CB 0.262 30.007 29.700 0.076 0.000 1.769 226 E HN 0.247 nan 8.360 nan 0.000 0.965 227 R N 1.723 122.282 120.500 0.098 0.000 2.073 227 R HA 0.050 4.388 4.340 -0.002 0.000 0.234 227 R C 2.044 178.354 176.300 0.017 0.000 1.134 227 R CA 2.101 58.243 56.100 0.070 0.000 0.952 227 R CB -0.841 29.559 30.300 0.167 0.000 0.850 227 R HN 0.169 nan 8.270 nan 0.000 0.433 228 A N 1.182 124.021 122.820 0.033 0.000 1.837 228 A HA -0.254 4.064 4.320 -0.002 0.000 0.216 228 A C 1.863 179.429 177.584 -0.030 0.000 1.210 228 A CA 2.101 54.134 52.037 -0.006 0.000 0.632 228 A CB -0.952 18.040 19.000 -0.014 0.000 0.843 228 A HN 0.558 nan 8.150 nan 0.000 0.448 229 Q N 0.035 119.785 119.800 -0.084 0.000 2.376 229 Q HA -0.236 4.102 4.340 -0.002 0.000 0.211 229 Q C 1.613 177.692 176.000 0.132 0.000 0.986 229 Q CA 1.769 57.521 55.803 -0.086 0.000 0.886 229 Q CB -0.681 27.761 28.738 -0.493 0.000 0.927 229 Q HN 0.894 nan 8.270 nan 0.000 0.457 230 E N 0.661 120.913 120.200 0.087 0.000 2.072 230 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 230 E C 1.907 178.537 176.600 0.049 0.000 0.985 230 E CA 0.618 57.094 56.400 0.126 0.000 0.801 230 E CB 0.146 29.845 29.700 -0.002 0.000 0.750 230 E HN 0.260 nan 8.360 nan 0.000 0.452 231 I N 1.608 122.120 120.570 -0.096 0.000 2.163 231 I HA -0.303 3.866 4.170 -0.002 0.000 0.243 231 I C 2.533 178.663 176.117 0.022 0.000 1.085 231 I CA 1.159 62.354 61.300 -0.176 0.000 1.347 231 I CB -1.241 36.675 38.000 -0.141 0.000 1.044 231 I HN 0.288 nan 8.210 nan 0.000 0.408 232 L N -0.576 120.703 121.223 0.092 0.000 2.081 232 L HA -0.299 4.039 4.340 -0.002 0.000 0.212 232 L C 2.740 179.702 176.870 0.153 0.000 1.080 232 L CA 1.691 56.610 54.840 0.131 0.000 0.754 232 L CB -1.074 41.077 42.059 0.154 0.000 0.893 232 L HN 0.188 nan 8.230 nan 0.000 0.433 233 Y N 1.088 121.431 120.300 0.072 0.000 2.145 233 Y HA -0.250 4.299 4.550 -0.002 0.000 0.286 233 Y C 2.602 178.510 175.900 0.013 0.000 1.145 233 Y CA 2.010 60.086 58.100 -0.039 0.000 1.148 233 Y CB -0.326 38.087 38.460 -0.078 0.000 0.981 233 Y HN 0.052 nan 8.280 nan 0.000 0.507 234 V N -1.329 118.649 119.914 0.106 0.000 2.490 234 V HA -0.260 3.858 4.120 -0.002 0.000 0.250 234 V C 2.149 178.279 176.094 0.059 0.000 1.061 234 V CA 1.947 64.315 62.300 0.114 0.000 1.064 234 V CB -1.153 30.793 31.823 0.205 0.000 0.670 234 V HN 0.462 nan 8.190 nan 0.000 0.461 235 L N -1.133 120.133 121.223 0.071 0.000 1.976 235 L HA -0.123 4.215 4.340 -0.002 0.000 0.209 235 L C 2.679 179.502 176.870 -0.078 0.000 1.071 235 L CA 2.607 57.477 54.840 0.049 0.000 0.746 235 L CB -0.985 41.119 42.059 0.075 0.000 0.890 235 L HN 0.400 nan 8.230 nan 0.000 0.432 236 Y N 1.568 121.736 120.300 -0.219 0.000 2.081 236 Y HA -0.358 4.191 4.550 -0.002 0.000 0.280 236 Y C 2.935 178.593 175.900 -0.404 0.000 1.163 236 Y CA 2.498 60.420 58.100 -0.297 0.000 1.135 236 Y CB -0.470 37.783 38.460 -0.344 0.000 0.970 236 Y HN 0.323 nan 8.280 nan 0.000 0.498 237 T N -2.896 111.391 114.554 -0.445 0.000 3.055 237 T HA -0.068 4.280 4.350 -0.002 0.000 0.265 237 T C 0.299 174.546 174.700 -0.755 0.000 1.111 237 T CA 1.071 62.793 62.100 -0.631 0.000 1.118 237 T CB -0.267 68.126 68.868 -0.792 0.000 0.909 237 T HN 0.399 nan 8.240 nan 0.000 0.501 238 H N -0.089 118.780 119.070 -0.336 0.000 2.439 238 H HA 0.538 5.092 4.556 -0.002 0.000 0.230 238 H C 0.940 176.001 175.328 -0.445 0.000 1.420 238 H CA -0.396 55.383 56.048 -0.448 0.000 1.305 238 H CB 0.699 30.363 29.762 -0.165 0.000 1.667 238 H HN 0.432 nan 8.280 nan 0.000 0.515 239 G N -0.200 108.300 108.800 -0.501 0.000 2.815 239 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.215 239 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.215 239 G C 1.107 175.858 174.900 -0.249 0.000 1.054 239 G CA -0.227 44.697 45.100 -0.294 0.000 0.832 239 G HN 0.449 nan 8.290 nan 0.000 0.557 240 H N 1.596 120.612 119.070 -0.090 0.000 2.518 240 H HA -0.049 4.506 4.556 -0.002 0.000 0.292 240 H C 2.114 177.413 175.328 -0.049 0.000 1.068 240 H CA 1.375 57.374 56.048 -0.081 0.000 1.275 240 H CB -0.265 29.446 29.762 -0.085 0.000 1.375 240 H HN 0.528 nan 8.280 nan 0.000 0.563 241 R N 0.531 121.124 120.500 0.154 0.000 2.335 241 R HA 0.276 4.614 4.340 -0.002 0.000 0.210 241 R C -0.004 176.303 176.300 0.012 0.000 0.892 241 R CA -0.245 55.934 56.100 0.132 0.000 1.048 241 R CB 0.217 30.623 30.300 0.178 0.000 1.067 241 R HN 0.148 nan 8.270 nan 0.000 0.524 242 L N 4.257 125.455 121.223 -0.041 0.000 2.416 242 L HA 0.287 4.625 4.340 -0.002 0.000 0.272 242 L C -1.781 175.065 176.870 -0.039 0.000 1.161 242 L CA -2.007 52.803 54.840 -0.050 0.000 0.845 242 L CB 0.361 42.379 42.059 -0.068 0.000 1.119 242 L HN 0.020 nan 8.230 nan 0.000 0.464 243 P HA 0.085 nan 4.420 nan 0.000 0.277 243 P C -0.855 176.425 177.300 -0.033 0.000 1.240 243 P CA -0.768 62.314 63.100 -0.030 0.000 0.798 243 P CB 0.507 32.190 31.700 -0.029 0.000 0.979 244 R N 1.447 121.931 120.500 -0.027 0.000 2.481 244 R HA 0.320 4.658 4.340 -0.002 0.000 0.291 244 R C -0.450 175.834 176.300 -0.028 0.000 0.934 244 R CA 0.187 56.270 56.100 -0.027 0.000 1.116 244 R CB -1.732 28.557 30.300 -0.018 0.000 0.895 244 R HN 0.635 nan 8.270 nan 0.000 0.410 245 A N 3.861 126.657 122.820 -0.039 0.000 2.592 245 A HA 0.467 4.786 4.320 -0.002 0.000 0.300 245 A C -2.861 174.668 177.584 -0.092 0.000 0.994 245 A CA -1.172 50.837 52.037 -0.046 0.000 0.707 245 A CB 1.068 20.044 19.000 -0.041 0.000 1.273 245 A HN 0.725 nan 8.150 nan 0.000 0.413 246 P HA 0.774 nan 4.420 nan 0.000 0.282 246 P C -0.973 176.022 177.300 -0.508 0.000 1.259 246 P CA -0.379 62.526 63.100 -0.325 0.000 0.826 246 P CB 1.115 32.607 31.700 -0.346 0.000 1.064 247 I N 1.544 121.766 120.570 -0.580 0.000 2.447 247 I HA 0.314 4.483 4.170 -0.002 0.000 0.287 247 I C -0.534 175.282 176.117 -0.502 0.000 1.023 247 I CA -0.813 60.230 61.300 -0.429 0.000 1.083 247 I CB 1.201 39.102 38.000 -0.166 0.000 1.245 247 I HN 0.259 nan 8.210 nan 0.000 0.434 248 Y N 5.812 126.137 120.300 0.040 0.000 2.567 248 Y HA 0.662 5.211 4.550 -0.002 0.000 0.333 248 Y C -0.321 175.593 175.900 0.023 0.000 1.106 248 Y CA -1.294 56.831 58.100 0.041 0.000 1.157 248 Y CB 1.571 40.070 38.460 0.064 0.000 1.277 248 Y HN 0.362 nan 8.280 nan 0.000 0.490 249 L N 2.239 123.579 121.223 0.196 0.000 2.489 249 L HA 0.368 4.707 4.340 -0.002 0.000 0.257 249 L C -0.976 175.940 176.870 0.076 0.000 1.215 249 L CA -0.408 54.486 54.840 0.091 0.000 0.915 249 L CB 0.579 42.669 42.059 0.053 0.000 1.146 249 L HN 0.644 nan 8.230 nan 0.000 0.494 250 D N 1.611 122.047 120.400 0.059 0.000 2.671 250 D HA 0.239 4.878 4.640 -0.002 0.000 0.228 250 D C -0.493 175.824 176.300 0.027 0.000 1.102 250 D CA 0.644 54.679 54.000 0.059 0.000 1.044 250 D CB 0.197 41.054 40.800 0.096 0.000 1.113 250 D HN 0.296 nan 8.370 nan 0.000 0.480 251 S N 2.264 117.978 115.700 0.024 0.000 2.423 251 S HA 0.323 4.792 4.470 -0.002 0.000 0.213 251 S C -2.049 172.557 174.600 0.011 0.000 1.131 251 S CA -1.164 57.043 58.200 0.013 0.000 1.155 251 S CB 1.104 64.304 63.200 0.001 0.000 1.202 251 S HN 0.018 nan 8.310 nan 0.000 0.441 252 P HA -0.184 nan 4.420 nan 0.000 0.214 252 P C 1.695 178.996 177.300 0.001 0.000 1.169 252 P CA 1.258 64.358 63.100 0.000 0.000 0.908 252 P CB 0.026 31.719 31.700 -0.011 0.000 0.791 253 M N -0.664 118.941 119.600 0.009 0.000 2.073 253 M HA -0.224 4.255 4.480 -0.002 0.000 0.258 253 M C 1.976 178.276 176.300 0.000 0.000 1.070 253 M CA 2.516 57.825 55.300 0.015 0.000 1.103 253 M CB -0.689 31.933 32.600 0.037 0.000 1.321 253 M HN -0.124 nan 8.290 nan 0.000 0.405 254 A N -0.191 122.628 122.820 -0.002 0.000 2.084 254 A HA -0.084 4.234 4.320 -0.002 0.000 0.221 254 A C 2.167 179.707 177.584 -0.073 0.000 1.161 254 A CA 1.871 53.887 52.037 -0.036 0.000 0.653 254 A CB -1.543 17.442 19.000 -0.025 0.000 0.802 254 A HN 0.713 nan 8.150 nan 0.000 0.457 255 G N -0.739 108.038 108.800 -0.039 0.000 2.404 255 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.213 255 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.213 255 G C 1.724 176.599 174.900 -0.042 0.000 1.189 255 G CA 0.629 45.706 45.100 -0.038 0.000 0.796 255 G HN 0.539 nan 8.290 nan 0.000 0.532 256 R N -0.093 120.392 120.500 -0.024 0.000 2.105 256 R HA -0.052 4.286 4.340 -0.002 0.000 0.239 256 R C 2.622 178.909 176.300 -0.022 0.000 1.135 256 R CA 1.175 57.267 56.100 -0.013 0.000 0.967 256 R CB -0.510 29.789 30.300 -0.001 0.000 0.861 256 R HN 0.302 nan 8.270 nan 0.000 0.442 257 V N 1.324 121.209 119.914 -0.049 0.000 2.307 257 V HA -0.232 3.886 4.120 -0.002 0.000 0.245 257 V C 2.208 178.185 176.094 -0.194 0.000 1.045 257 V CA 1.568 63.828 62.300 -0.066 0.000 1.024 257 V CB -0.512 31.259 31.823 -0.087 0.000 0.651 257 V HN 0.243 nan 8.190 nan 0.000 0.449 258 L N 0.402 121.433 121.223 -0.320 0.000 2.042 258 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 258 L C 2.417 179.209 176.870 -0.131 0.000 1.076 258 L CA 2.183 56.771 54.840 -0.420 0.000 0.749 258 L CB -0.771 41.125 42.059 -0.272 0.000 0.893 258 L HN 0.281 nan 8.230 nan 0.000 0.432 259 S N -0.724 114.951 115.700 -0.042 0.000 2.442 259 S HA -0.092 4.376 4.470 -0.002 0.000 0.236 259 S C 1.669 176.314 174.600 0.076 0.000 1.007 259 S CA 1.209 59.427 58.200 0.030 0.000 0.965 259 S CB -0.354 62.860 63.200 0.023 0.000 0.773 259 S HN 0.438 nan 8.310 nan 0.000 0.504 260 L N 0.046 121.326 121.223 0.095 0.000 2.375 260 L HA 0.274 4.613 4.340 -0.002 0.000 0.215 260 L C 1.506 178.528 176.870 0.254 0.000 1.108 260 L CA 1.059 55.983 54.840 0.140 0.000 0.830 260 L CB -0.619 41.508 42.059 0.114 0.000 0.959 260 L HN 0.307 nan 8.230 nan 0.000 0.457 261 Y N 0.547 120.870 120.300 0.038 0.000 2.151 261 Y HA -0.229 4.320 4.550 -0.002 0.000 0.284 261 Y C -0.232 175.766 175.900 0.162 0.000 1.166 261 Y CA 1.130 59.305 58.100 0.125 0.000 1.163 261 Y CB -1.354 37.069 38.460 -0.061 0.000 0.974 261 Y HN 0.291 nan 8.280 nan 0.000 0.511 262 P HA -0.199 nan 4.420 nan 0.000 0.218 262 P C 1.175 178.431 177.300 -0.073 0.000 1.148 262 P CA 1.662 64.788 63.100 0.044 0.000 0.822 262 P CB -0.096 31.703 31.700 0.165 0.000 0.784 263 R N -0.091 120.424 120.500 0.025 0.000 2.236 263 R HA 0.047 4.386 4.340 -0.002 0.000 0.208 263 R C 1.228 177.535 176.300 0.012 0.000 1.036 263 R CA 0.702 56.805 56.100 0.006 0.000 1.001 263 R CB -0.427 29.889 30.300 0.027 0.000 0.896 263 R HN 0.196 nan 8.270 nan 0.000 0.464 264 L N 0.683 121.928 121.223 0.038 0.000 2.791 264 L HA 0.111 4.450 4.340 -0.002 0.000 0.239 264 L C 1.749 178.656 176.870 0.061 0.000 1.203 264 L CA -0.323 54.556 54.840 0.065 0.000 1.002 264 L CB 0.768 42.751 42.059 -0.126 0.000 1.295 264 L HN 0.028 nan 8.230 nan 0.000 0.504 265 V N 2.057 121.957 119.914 -0.024 0.000 2.317 265 V HA -0.335 3.783 4.120 -0.002 0.000 0.251 265 V C 2.796 178.911 176.094 0.035 0.000 1.065 265 V CA 2.596 64.876 62.300 -0.034 0.000 1.049 265 V CB -0.333 31.232 31.823 -0.430 0.000 0.651 265 V HN 0.799 nan 8.190 nan 0.000 0.450 266 R N -1.664 118.760 120.500 -0.127 0.000 2.285 266 R HA -0.153 4.186 4.340 -0.002 0.000 0.213 266 R C 1.733 177.802 176.300 -0.384 0.000 1.068 266 R CA 1.947 57.897 56.100 -0.251 0.000 1.004 266 R CB -0.699 29.385 30.300 -0.360 0.000 0.873 266 R HN 0.604 nan 8.270 nan 0.000 0.467 267 Y N -0.066 120.044 120.300 -0.315 0.000 2.490 267 Y HA 0.239 4.788 4.550 -0.002 0.000 0.281 267 Y C 0.317 175.856 175.900 -0.601 0.000 1.174 267 Y CA -0.238 57.583 58.100 -0.466 0.000 1.295 267 Y CB 0.174 38.264 38.460 -0.616 0.000 1.062 267 Y HN -0.113 nan 8.280 nan 0.000 0.522 268 F N -0.751 119.193 119.950 -0.009 0.000 2.403 268 F HA 0.348 4.873 4.527 -0.002 0.000 0.326 268 F C 1.087 176.843 175.800 -0.073 0.000 1.099 268 F CA -1.594 56.382 58.000 -0.040 0.000 1.036 268 F CB 0.085 39.100 39.000 0.026 0.000 1.336 268 F HN -0.287 nan 8.300 nan 0.000 0.497 269 S N 0.069 115.847 115.700 0.130 0.000 2.580 269 S HA 0.036 4.505 4.470 -0.002 0.000 0.266 269 S C 0.882 175.485 174.600 0.006 0.000 1.354 269 S CA -0.560 57.644 58.200 0.008 0.000 1.008 269 S CB 0.621 63.793 63.200 -0.047 0.000 0.898 269 S HN 0.581 nan 8.310 nan 0.000 0.555 270 E N 0.938 121.127 120.200 -0.019 0.000 2.077 270 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 270 E C 1.936 178.517 176.600 -0.031 0.000 0.989 270 E CA 1.538 57.931 56.400 -0.012 0.000 0.800 270 E CB -0.531 29.162 29.700 -0.012 0.000 0.746 270 E HN 0.946 nan 8.360 nan 0.000 0.452 271 E N 0.752 120.911 120.200 -0.068 0.000 2.085 271 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 271 E C 2.092 178.474 176.600 -0.363 0.000 0.994 271 E CA 1.370 57.677 56.400 -0.155 0.000 0.801 271 E CB 0.166 29.802 29.700 -0.107 0.000 0.743 271 E HN 0.014 nan 8.360 nan 0.000 0.453 272 V N 1.010 120.768 119.914 -0.259 0.000 2.358 272 V HA -0.247 3.871 4.120 -0.002 0.000 0.246 272 V C 2.388 178.494 176.094 0.020 0.000 1.047 272 V CA 1.992 64.136 62.300 -0.260 0.000 1.035 272 V CB -0.532 31.164 31.823 -0.212 0.000 0.658 272 V HN 0.324 nan 8.190 nan 0.000 0.452 273 Q N -0.076 119.794 119.800 0.117 0.000 2.084 273 Q HA -0.164 4.174 4.340 -0.002 0.000 0.202 273 Q C 2.455 178.563 176.000 0.181 0.000 0.978 273 Q CA 1.698 57.627 55.803 0.210 0.000 0.844 273 Q CB -0.428 28.379 28.738 0.116 0.000 0.898 273 Q HN 0.666 nan 8.270 nan 0.000 0.426 274 A N 0.862 123.737 122.820 0.093 0.000 1.908 274 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 274 A C 1.617 179.327 177.584 0.210 0.000 1.181 274 A CA 1.645 53.756 52.037 0.124 0.000 0.627 274 A CB -0.937 18.123 19.000 0.100 0.000 0.818 274 A HN 0.460 nan 8.150 nan 0.000 0.445 275 H N -2.788 116.306 119.070 0.040 0.000 2.353 275 H HA -0.127 4.428 4.556 -0.002 0.000 0.300 275 H C 1.887 177.179 175.328 -0.061 0.000 1.090 275 H CA 1.338 57.358 56.048 -0.046 0.000 1.327 275 H CB -0.178 29.488 29.762 -0.161 0.000 1.383 275 H HN 0.534 nan 8.280 nan 0.000 0.508 276 F N 0.381 120.399 119.950 0.113 0.000 2.216 276 F HA -0.154 4.372 4.527 -0.002 0.000 0.300 276 F C 2.303 178.140 175.800 0.062 0.000 1.085 276 F CA 0.591 58.630 58.000 0.065 0.000 1.326 276 F CB -0.266 38.775 39.000 0.068 0.000 1.027 276 F HN 0.087 nan 8.300 nan 0.000 0.497 277 L N 0.157 121.530 121.223 0.251 0.000 2.093 277 L HA -0.192 4.146 4.340 -0.002 0.000 0.208 277 L C 2.098 179.039 176.870 0.119 0.000 1.085 277 L CA 1.758 56.692 54.840 0.157 0.000 0.755 277 L CB -0.814 41.317 42.059 0.120 0.000 0.904 277 L HN 0.155 nan 8.230 nan 0.000 0.435 278 Q N -0.306 119.559 119.800 0.108 0.000 2.508 278 Q HA 0.017 4.356 4.340 -0.002 0.000 0.214 278 Q C 1.304 177.341 176.000 0.062 0.000 0.979 278 Q CA 0.722 56.566 55.803 0.068 0.000 0.911 278 Q CB -0.199 28.566 28.738 0.044 0.000 0.969 278 Q HN 0.729 nan 8.270 nan 0.000 0.504 279 G N 1.800 110.655 108.800 0.092 0.000 2.141 279 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.242 279 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.242 279 G C -0.161 174.775 174.900 0.061 0.000 0.982 279 G CA 0.365 45.521 45.100 0.093 0.000 0.662 279 G HN 0.395 nan 8.290 nan 0.000 0.527 280 K N -0.418 119.982 120.400 0.000 0.000 2.221 280 K HA 0.609 4.928 4.320 -0.002 0.000 0.258 280 K C -0.637 175.753 176.600 -0.350 0.000 0.944 280 K CA -1.188 55.045 56.287 -0.089 0.000 0.823 280 K CB 1.632 34.113 32.500 -0.031 0.000 1.113 280 K HN -0.024 nan 8.250 nan 0.000 0.431 281 N N 4.498 122.983 118.700 -0.357 0.000 2.439 281 N HA 0.087 4.825 4.740 -0.002 0.000 0.243 281 N C -1.729 173.228 175.510 -0.921 0.000 1.088 281 N CA -2.155 50.546 53.050 -0.582 0.000 0.940 281 N CB 0.888 39.297 38.487 -0.131 0.000 1.180 281 N HN 0.511 nan 8.380 nan 0.000 0.505 282 P HA -0.023 nan 4.420 nan 0.000 0.239 282 P C 0.214 176.873 177.300 -1.068 0.000 1.184 282 P CA 0.564 62.679 63.100 -1.641 0.000 0.760 282 P CB -0.078 31.117 31.700 -0.842 0.000 0.884 283 F N -0.188 119.502 119.950 -0.433 0.000 2.695 283 F HA 0.243 4.768 4.527 -0.002 0.000 0.303 283 F C 1.398 177.123 175.800 -0.126 0.000 1.091 283 F CA -0.057 57.848 58.000 -0.159 0.000 1.300 283 F CB 0.273 39.233 39.000 -0.065 0.000 1.071 283 F HN -0.290 nan 8.300 nan 0.000 0.578 284 R N 1.967 122.434 120.500 -0.054 0.000 2.664 284 R HA 0.273 4.612 4.340 -0.002 0.000 0.281 284 R C -2.743 173.627 176.300 0.116 0.000 1.383 284 R CA -1.630 54.487 56.100 0.029 0.000 1.563 284 R CB -0.129 30.182 30.300 0.018 0.000 1.131 284 R HN -0.016 nan 8.270 nan 0.000 0.599 285 P HA -0.003 nan 4.420 nan 0.000 0.267 285 P C -0.178 177.165 177.300 0.071 0.000 1.200 285 P CA -0.147 63.060 63.100 0.179 0.000 0.772 285 P CB 0.759 32.513 31.700 0.089 0.000 0.855 286 A N 2.364 125.192 122.820 0.014 0.000 2.553 286 A HA 0.373 4.692 4.320 -0.002 0.000 0.258 286 A C 1.499 179.060 177.584 -0.039 0.000 1.069 286 A CA 0.812 52.834 52.037 -0.024 0.000 0.767 286 A CB -1.668 17.289 19.000 -0.072 0.000 0.997 286 A HN 0.925 nan 8.150 nan 0.000 0.512 287 G N 1.200 109.980 108.800 -0.034 0.000 2.179 287 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.220 287 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.220 287 G C 0.104 174.948 174.900 -0.092 0.000 0.990 287 G CA 0.074 45.136 45.100 -0.064 0.000 0.646 287 G HN 1.591 nan 8.290 nan 0.000 0.517 288 L N 1.182 122.375 121.223 -0.050 0.000 2.483 288 L HA 0.728 5.066 4.340 -0.002 0.000 0.275 288 L C 0.258 177.115 176.870 -0.022 0.000 1.220 288 L CA 0.530 55.342 54.840 -0.047 0.000 0.833 288 L CB 0.978 43.039 42.059 0.003 0.000 1.102 288 L HN 0.314 nan 8.230 nan 0.000 0.490 289 E N 2.971 123.173 120.200 0.003 0.000 2.367 289 E HA 0.296 4.645 4.350 -0.002 0.000 0.292 289 E C -1.786 174.900 176.600 0.143 0.000 0.900 289 E CA -0.615 55.841 56.400 0.093 0.000 0.807 289 E CB 1.408 31.212 29.700 0.172 0.000 1.337 289 E HN 0.469 nan 8.360 nan 0.000 0.394 290 V N 4.519 124.495 119.914 0.103 0.000 2.427 290 V HA 0.128 4.247 4.120 -0.002 0.000 0.268 290 V C 0.152 176.315 176.094 0.115 0.000 1.046 290 V CA -0.347 62.011 62.300 0.096 0.000 0.970 290 V CB 1.099 32.958 31.823 0.060 0.000 1.001 290 V HN 0.447 nan 8.190 nan 0.000 0.476 291 V N 5.965 125.954 119.914 0.124 0.000 2.385 291 V HA 0.253 4.372 4.120 -0.002 0.000 0.269 291 V C 0.907 177.064 176.094 0.104 0.000 1.043 291 V CA -0.111 62.259 62.300 0.116 0.000 0.906 291 V CB 0.922 32.804 31.823 0.099 0.000 0.995 291 V HN 0.983 nan 8.190 nan 0.000 0.467 292 E N 2.232 122.519 120.200 0.146 0.000 2.490 292 E HA 0.140 4.488 4.350 -0.002 0.000 0.209 292 E C -0.368 176.224 176.600 -0.014 0.000 0.971 292 E CA -0.031 56.411 56.400 0.070 0.000 0.988 292 E CB 0.582 30.310 29.700 0.046 0.000 1.029 292 E HN 0.775 nan 8.360 nan 0.000 0.496 293 H N 0.037 119.108 119.070 0.003 0.000 2.458 293 H HA 0.174 4.728 4.556 -0.002 0.000 0.330 293 H C 1.004 176.322 175.328 -0.017 0.000 1.111 293 H CA -0.092 55.951 56.048 -0.008 0.000 1.245 293 H CB 1.538 31.292 29.762 -0.014 0.000 1.456 293 H HN -0.158 nan 8.280 nan 0.000 0.488 294 T N 1.768 116.359 114.554 0.061 0.000 2.699 294 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 294 T C 1.332 176.023 174.700 -0.014 0.000 1.036 294 T CA 1.773 63.879 62.100 0.010 0.000 1.147 294 T CB 0.015 68.873 68.868 -0.017 0.000 0.862 294 T HN 0.575 nan 8.240 nan 0.000 0.446 295 E N 1.516 121.722 120.200 0.010 0.000 2.072 295 E HA 0.154 4.502 4.350 -0.002 0.000 0.190 295 E C 2.454 179.022 176.600 -0.052 0.000 0.982 295 E CA 0.974 57.354 56.400 -0.033 0.000 0.803 295 E CB -0.692 28.997 29.700 -0.019 0.000 0.755 295 E HN 0.487 nan 8.360 nan 0.000 0.453 296 A N 0.506 123.315 122.820 -0.018 0.000 2.024 296 A HA -0.234 4.085 4.320 -0.002 0.000 0.220 296 A C 2.291 179.821 177.584 -0.090 0.000 1.164 296 A CA 1.924 53.926 52.037 -0.058 0.000 0.643 296 A CB -0.700 18.285 19.000 -0.025 0.000 0.806 296 A HN 0.242 nan 8.150 nan 0.000 0.451 297 S N -0.619 115.049 115.700 -0.053 0.000 2.362 297 S HA -0.117 4.352 4.470 -0.002 0.000 0.221 297 S C 1.997 176.496 174.600 -0.169 0.000 1.032 297 S CA 1.425 59.593 58.200 -0.052 0.000 0.973 297 S CB -0.270 62.956 63.200 0.044 0.000 0.849 297 S HN 0.616 nan 8.310 nan 0.000 0.465 298 K N 1.068 121.362 120.400 -0.177 0.000 2.103 298 K HA -0.065 4.253 4.320 -0.002 0.000 0.207 298 K C 2.342 178.790 176.600 -0.253 0.000 1.048 298 K CA 1.219 57.358 56.287 -0.246 0.000 0.930 298 K CB -0.407 31.971 32.500 -0.205 0.000 0.716 298 K HN 0.444 nan 8.250 nan 0.000 0.444 299 A N 1.614 124.316 122.820 -0.196 0.000 1.908 299 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 299 A C 2.101 179.553 177.584 -0.220 0.000 1.181 299 A CA 1.307 53.235 52.037 -0.181 0.000 0.627 299 A CB -0.699 18.210 19.000 -0.151 0.000 0.818 299 A HN 0.186 nan 8.150 nan 0.000 0.445 300 L N -0.077 120.979 121.223 -0.279 0.000 2.187 300 L HA -0.216 4.123 4.340 -0.002 0.000 0.213 300 L C 2.174 178.885 176.870 -0.266 0.000 1.100 300 L CA 1.039 55.688 54.840 -0.319 0.000 0.765 300 L CB -0.706 41.139 42.059 -0.357 0.000 0.904 300 L HN 0.445 nan 8.230 nan 0.000 0.437 301 N N 0.262 118.757 118.700 -0.342 0.000 2.171 301 N HA -0.105 4.634 4.740 -0.002 0.000 0.184 301 N C 1.899 177.282 175.510 -0.212 0.000 1.021 301 N CA 1.019 53.855 53.050 -0.357 0.000 0.854 301 N CB -0.094 38.032 38.487 -0.601 0.000 0.994 301 N HN 0.418 nan 8.380 nan 0.000 0.426 302 R N 1.429 121.811 120.500 -0.197 0.000 2.082 302 R HA 0.094 4.432 4.340 -0.002 0.000 0.228 302 R C 1.084 177.354 176.300 -0.050 0.000 1.140 302 R CA 0.805 56.850 56.100 -0.092 0.000 0.920 302 R CB -0.751 29.493 30.300 -0.093 0.000 0.828 302 R HN 0.085 nan 8.270 nan 0.000 0.430 303 A N 3.561 126.341 122.820 -0.066 0.000 2.587 303 A HA 0.061 4.380 4.320 -0.002 0.000 0.233 303 A C -1.797 175.782 177.584 -0.008 0.000 1.049 303 A CA -0.775 51.241 52.037 -0.034 0.000 0.754 303 A CB -0.377 18.598 19.000 -0.043 0.000 0.977 303 A HN 0.203 nan 8.150 nan 0.000 0.509 304 P HA 0.350 nan 4.420 nan 0.000 0.279 304 P C 0.548 177.873 177.300 0.041 0.000 1.282 304 P CA 0.135 63.249 63.100 0.024 0.000 0.788 304 P CB 0.662 32.373 31.700 0.019 0.000 1.139 305 G N -0.405 108.420 108.800 0.043 0.000 2.543 305 G HA2 0.501 4.459 3.960 -0.002 0.000 0.267 305 G HA3 0.501 4.459 3.960 -0.002 0.000 0.267 305 G C -2.324 172.600 174.900 0.039 0.000 1.406 305 G CA -1.195 43.937 45.100 0.053 0.000 1.048 305 G HN 0.446 nan 8.290 nan 0.000 0.548 306 P HA 0.407 nan 4.420 nan 0.000 0.276 306 P C -0.529 176.798 177.300 0.045 0.000 1.244 306 P CA 0.043 63.161 63.100 0.030 0.000 0.801 306 P CB 1.468 33.173 31.700 0.009 0.000 1.006 307 M N -0.858 118.771 119.600 0.049 0.000 3.196 307 M HA 0.551 5.030 4.480 -0.002 0.000 0.279 307 M C -2.070 174.260 176.300 0.050 0.000 1.173 307 M CA -0.973 54.361 55.300 0.056 0.000 0.820 307 M CB 1.351 34.062 32.600 0.185 0.000 1.621 307 M HN -0.060 nan 8.290 nan 0.000 0.521 308 V N 1.389 121.323 119.914 0.033 0.000 2.569 308 V HA 0.746 4.865 4.120 -0.002 0.000 0.301 308 V C -1.001 175.148 176.094 0.092 0.000 1.044 308 V CA -0.624 61.704 62.300 0.048 0.000 0.874 308 V CB 1.831 33.662 31.823 0.014 0.000 1.002 308 V HN 0.699 nan 8.190 nan 0.000 0.424 309 V N 5.908 125.898 119.914 0.126 0.000 2.628 309 V HA 0.650 4.768 4.120 -0.002 0.000 0.306 309 V C -0.856 175.250 176.094 0.020 0.000 1.045 309 V CA -0.674 61.701 62.300 0.125 0.000 0.905 309 V CB 2.006 33.930 31.823 0.169 0.000 0.997 309 V HN 0.635 nan 8.190 nan 0.000 0.436 310 L N 3.672 124.891 121.223 -0.007 0.000 2.381 310 L HA 0.960 5.299 4.340 -0.002 0.000 0.274 310 L C -0.067 176.751 176.870 -0.087 0.000 0.988 310 L CA -0.063 54.757 54.840 -0.033 0.000 0.824 310 L CB 1.739 43.804 42.059 0.009 0.000 1.263 310 L HN 0.916 nan 8.230 nan 0.000 0.410 311 A N 1.402 124.148 122.820 -0.123 0.000 2.597 311 A HA 0.887 5.206 4.320 -0.002 0.000 0.292 311 A C -0.620 176.894 177.584 -0.116 0.000 1.057 311 A CA -0.016 51.945 52.037 -0.126 0.000 0.674 311 A CB 1.052 19.926 19.000 -0.211 0.000 1.278 311 A HN 0.766 nan 8.150 nan 0.000 0.416 312 G N -0.450 108.292 108.800 -0.097 0.000 2.753 312 G HA2 0.577 4.536 3.960 -0.002 0.000 0.285 312 G HA3 0.577 4.536 3.960 -0.002 0.000 0.285 312 G C 0.264 175.109 174.900 -0.092 0.000 1.344 312 G CA 0.290 45.307 45.100 -0.140 0.000 1.050 312 G HN 1.391 nan 8.290 nan 0.000 0.532 313 S N -1.479 114.160 115.700 -0.101 0.000 2.573 313 S HA 0.315 4.784 4.470 -0.002 0.000 0.277 313 S C 1.823 176.183 174.600 -0.400 0.000 1.346 313 S CA 0.427 58.504 58.200 -0.204 0.000 1.034 313 S CB 0.684 63.826 63.200 -0.097 0.000 0.879 313 S HN 0.946 nan 8.310 nan 0.000 0.528 314 G N 2.705 110.892 108.800 -1.023 0.000 2.422 314 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.218 314 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.218 314 G C 0.854 175.471 174.900 -0.473 0.000 1.140 314 G CA 0.501 44.838 45.100 -1.272 0.000 0.775 314 G HN 0.694 nan 8.290 nan 0.000 0.545 315 M N 0.574 120.021 119.600 -0.254 0.000 2.771 315 M HA 0.386 4.864 4.480 -0.002 0.000 0.341 315 M C 0.230 176.559 176.300 0.049 0.000 1.226 315 M CA -0.220 55.119 55.300 0.065 0.000 0.955 315 M CB 0.421 33.170 32.600 0.249 0.000 1.318 315 M HN 0.030 nan 8.290 nan 0.000 0.514 316 L N -0.415 120.816 121.223 0.013 0.000 3.970 316 L HA -0.320 4.019 4.340 -0.002 0.000 0.425 316 L C 1.428 178.314 176.870 0.026 0.000 1.162 316 L CA 0.364 55.221 54.840 0.028 0.000 0.968 316 L CB -1.907 40.198 42.059 0.077 0.000 1.896 316 L HN 0.555 nan 8.230 nan 0.000 1.006 317 A N -0.499 122.341 122.820 0.033 0.000 2.235 317 A HA 0.498 4.817 4.320 -0.002 0.000 0.208 317 A C 1.390 178.993 177.584 0.031 0.000 1.172 317 A CA 1.328 53.395 52.037 0.050 0.000 0.786 317 A CB -0.050 19.002 19.000 0.087 0.000 0.804 317 A HN 1.067 nan 8.150 nan 0.000 0.479 318 G N -3.354 105.451 108.800 0.008 0.000 2.302 318 G HA2 0.523 4.482 3.960 -0.002 0.000 0.264 318 G HA3 0.523 4.482 3.960 -0.002 0.000 0.264 318 G C 0.442 175.332 174.900 -0.018 0.000 1.335 318 G CA 0.226 45.322 45.100 -0.006 0.000 0.982 318 G HN 2.179 nan 8.290 nan 0.000 0.473 319 G N -1.015 107.782 108.800 -0.004 0.000 2.660 319 G HA2 0.026 3.985 3.960 -0.002 0.000 0.215 319 G HA3 0.026 3.985 3.960 -0.002 0.000 0.215 319 G C 0.500 175.413 174.900 0.022 0.000 1.345 319 G CA 0.610 45.718 45.100 0.014 0.000 0.877 319 G HN 1.276 nan 8.290 nan 0.000 0.549 320 R N -0.602 119.948 120.500 0.085 0.000 2.319 320 R HA 0.213 4.552 4.340 -0.002 0.000 0.204 320 R C 2.119 178.519 176.300 0.165 0.000 0.954 320 R CA 0.566 56.801 56.100 0.226 0.000 1.066 320 R CB -0.059 30.361 30.300 0.200 0.000 0.991 320 R HN 0.397 nan 8.270 nan 0.000 0.486 321 I N 0.377 120.960 120.570 0.022 0.000 3.030 321 I HA -0.058 4.110 4.170 -0.002 0.000 0.270 321 I C 1.061 177.167 176.117 -0.018 0.000 1.211 321 I CA 0.912 62.214 61.300 0.003 0.000 1.479 321 I CB 0.250 38.224 38.000 -0.043 0.000 1.105 321 I HN 0.079 nan 8.210 nan 0.000 0.447 322 L N 0.722 121.850 121.223 -0.159 0.000 2.747 322 L HA 0.010 4.349 4.340 -0.002 0.000 0.248 322 L C 1.289 177.925 176.870 -0.389 0.000 1.191 322 L CA 0.158 54.848 54.840 -0.251 0.000 1.003 322 L CB -0.974 40.905 42.059 -0.301 0.000 1.235 322 L HN 0.359 nan 8.230 nan 0.000 0.426 323 H N -3.223 115.904 119.070 0.094 0.000 2.602 323 H HA 0.097 4.652 4.556 -0.002 0.000 0.222 323 H C 1.603 176.977 175.328 0.076 0.000 0.886 323 H CA 0.232 56.325 56.048 0.076 0.000 1.008 323 H CB 0.232 30.022 29.762 0.048 0.000 1.380 323 H HN 0.253 nan 8.280 nan 0.000 0.417 324 H N 0.664 119.805 119.070 0.118 0.000 2.489 324 H HA -0.053 4.502 4.556 -0.002 0.000 0.293 324 H C 1.467 176.833 175.328 0.063 0.000 1.066 324 H CA 1.171 57.259 56.048 0.067 0.000 1.305 324 H CB 0.370 30.155 29.762 0.039 0.000 1.386 324 H HN 0.080 nan 8.280 nan 0.000 0.551 325 L N -0.376 120.943 121.223 0.159 0.000 2.262 325 L HA 0.060 4.398 4.340 -0.002 0.000 0.197 325 L C 1.701 178.624 176.870 0.088 0.000 1.073 325 L CA 0.928 55.823 54.840 0.092 0.000 0.800 325 L CB -0.355 41.733 42.059 0.050 0.000 0.987 325 L HN -0.025 nan 8.230 nan 0.000 0.470 326 K N -0.362 120.094 120.400 0.093 0.000 2.914 326 K HA -0.138 4.180 4.320 -0.002 0.000 0.246 326 K C 0.389 177.076 176.600 0.146 0.000 0.949 326 K CA 0.494 56.834 56.287 0.088 0.000 1.136 326 K CB -0.310 32.236 32.500 0.076 0.000 0.976 326 K HN 0.369 nan 8.250 nan 0.000 0.473 327 H N -2.389 116.694 119.070 0.021 0.000 3.566 327 H HA 0.078 4.632 4.556 -0.002 0.000 0.264 327 H C 0.342 175.665 175.328 -0.008 0.000 1.090 327 H CA 0.827 56.877 56.048 0.003 0.000 1.158 327 H CB 0.706 30.465 29.762 -0.005 0.000 2.135 327 H HN 0.350 nan 8.280 nan 0.000 0.859 328 G N 0.520 109.393 108.800 0.122 0.000 3.934 328 G HA2 -0.021 3.937 3.960 -0.002 0.000 0.212 328 G HA3 -0.021 3.937 3.960 -0.002 0.000 0.212 328 G C 0.889 175.818 174.900 0.048 0.000 1.126 328 G CA 0.253 45.405 45.100 0.088 0.000 0.877 328 G HN 0.120 nan 8.290 nan 0.000 0.556 329 L N 2.488 123.734 121.223 0.038 0.000 2.291 329 L HA 0.274 4.613 4.340 -0.002 0.000 0.214 329 L C 1.583 178.455 176.870 0.003 0.000 1.120 329 L CA 1.572 56.422 54.840 0.016 0.000 0.799 329 L CB -0.062 42.006 42.059 0.016 0.000 0.925 329 L HN 0.197 nan 8.230 nan 0.000 0.446 330 S N -0.070 115.630 115.700 -0.000 0.000 2.592 330 S HA 0.531 4.999 4.470 -0.002 0.000 0.305 330 S C -0.586 174.009 174.600 -0.008 0.000 1.118 330 S CA -0.660 57.534 58.200 -0.009 0.000 1.075 330 S CB 0.394 63.582 63.200 -0.020 0.000 1.107 330 S HN 0.328 nan 8.310 nan 0.000 0.503 331 D N 2.665 123.062 120.400 -0.005 0.000 2.145 331 D HA 0.144 4.782 4.640 -0.002 0.000 0.157 331 D C -2.576 173.723 176.300 -0.001 0.000 1.106 331 D CA -1.000 52.999 54.000 -0.001 0.000 0.890 331 D CB 1.515 42.318 40.800 0.006 0.000 3.058 331 D HN 0.224 nan 8.370 nan 0.000 0.495 332 P HA -0.074 nan 4.420 nan 0.000 0.225 332 P C 0.851 178.154 177.300 0.004 0.000 1.148 332 P CA 0.577 63.676 63.100 -0.002 0.000 0.779 332 P CB 0.348 32.047 31.700 -0.001 0.000 0.780 333 R N -1.144 119.360 120.500 0.007 0.000 2.276 333 R HA 0.092 4.430 4.340 -0.002 0.000 0.196 333 R C 0.652 176.961 176.300 0.015 0.000 0.961 333 R CA -0.017 56.089 56.100 0.010 0.000 1.024 333 R CB -0.341 29.965 30.300 0.010 0.000 0.940 333 R HN 0.275 nan 8.270 nan 0.000 0.480 334 N N 0.563 119.272 118.700 0.014 0.000 2.366 334 N HA 0.389 5.127 4.740 -0.002 0.000 0.277 334 N C -0.806 174.718 175.510 0.023 0.000 1.275 334 N CA 0.004 53.065 53.050 0.020 0.000 0.964 334 N CB 0.758 39.256 38.487 0.018 0.000 1.167 334 N HN 0.074 nan 8.380 nan 0.000 0.568 335 A N 0.401 123.239 122.820 0.030 0.000 2.626 335 A HA 0.282 4.600 4.320 -0.002 0.000 0.293 335 A C -1.299 176.323 177.584 0.064 0.000 1.111 335 A CA -0.567 51.510 52.037 0.067 0.000 0.874 335 A CB -0.056 19.010 19.000 0.109 0.000 1.451 335 A HN 0.568 nan 8.150 nan 0.000 0.396 336 L N 3.016 124.238 121.223 -0.001 0.000 2.326 336 L HA 0.756 5.095 4.340 -0.002 0.000 0.278 336 L C -1.049 175.818 176.870 -0.004 0.000 1.092 336 L CA -0.474 54.325 54.840 -0.069 0.000 0.810 336 L CB 1.235 43.184 42.059 -0.184 0.000 1.153 336 L HN 0.422 nan 8.230 nan 0.000 0.439 337 V N 5.159 125.064 119.914 -0.016 0.000 2.447 337 V HA 0.304 4.423 4.120 -0.002 0.000 0.292 337 V C -0.518 175.627 176.094 0.085 0.000 1.021 337 V CA -0.517 61.863 62.300 0.134 0.000 0.850 337 V CB 1.345 33.328 31.823 0.267 0.000 1.005 337 V HN 0.466 nan 8.190 nan 0.000 0.426 338 F N 4.015 124.091 119.950 0.211 0.000 2.427 338 F HA 0.356 4.881 4.527 -0.002 0.000 0.352 338 F C 1.127 177.076 175.800 0.249 0.000 1.100 338 F CA -0.076 58.033 58.000 0.183 0.000 1.191 338 F CB 1.734 40.816 39.000 0.136 0.000 1.128 338 F HN 0.415 nan 8.300 nan 0.000 0.533 339 V N 0.239 120.425 119.914 0.452 0.000 3.605 339 V HA 0.531 4.649 4.120 -0.002 0.000 0.284 339 V C 0.728 177.066 176.094 0.406 0.000 1.386 339 V CA 0.503 63.078 62.300 0.458 0.000 1.053 339 V CB -0.161 31.858 31.823 0.328 0.000 0.857 339 V HN 0.692 nan 8.190 nan 0.000 0.436 340 G N -0.793 108.246 108.800 0.398 0.000 2.820 340 G HA2 0.521 4.480 3.960 -0.002 0.000 0.291 340 G HA3 0.521 4.480 3.960 -0.002 0.000 0.291 340 G C -1.687 173.440 174.900 0.380 0.000 1.323 340 G CA -0.986 44.361 45.100 0.412 0.000 1.055 340 G HN 0.254 nan 8.290 nan 0.000 0.520 341 Y N 0.664 121.135 120.300 0.285 0.000 2.326 341 Y HA 0.460 5.009 4.550 -0.002 0.000 0.337 341 Y C -0.108 175.870 175.900 0.129 0.000 1.023 341 Y CA -0.680 57.549 58.100 0.214 0.000 1.143 341 Y CB 1.318 39.943 38.460 0.274 0.000 1.183 341 Y HN 0.183 nan 8.280 nan 0.000 0.485 342 Q N 8.623 128.087 119.800 -0.562 0.000 2.340 342 Q HA 0.312 4.650 4.340 -0.002 0.000 0.259 342 Q C -2.484 173.167 176.000 -0.580 0.000 0.964 342 Q CA -2.171 53.360 55.803 -0.454 0.000 0.900 342 Q CB 1.345 29.738 28.738 -0.574 0.000 1.228 342 Q HN 0.567 nan 8.270 nan 0.000 0.449 343 P HA 0.002 nan 4.420 nan 0.000 0.271 343 P C -0.167 177.105 177.300 -0.047 0.000 1.216 343 P CA -0.344 62.783 63.100 0.046 0.000 0.776 343 P CB 0.896 32.699 31.700 0.172 0.000 0.881 344 Q N 1.498 121.289 119.800 -0.015 0.000 2.271 344 Q HA 0.256 4.594 4.340 -0.002 0.000 0.273 344 Q C 1.224 177.221 176.000 -0.004 0.000 1.051 344 Q CA 1.427 57.214 55.803 -0.026 0.000 0.901 344 Q CB -0.093 28.644 28.738 -0.001 0.000 1.174 344 Q HN 0.918 nan 8.270 nan 0.000 0.385 345 G N 2.530 111.322 108.800 -0.014 0.000 2.183 345 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.168 345 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.168 345 G C 0.252 175.153 174.900 0.002 0.000 1.008 345 G CA -0.275 44.824 45.100 -0.001 0.000 0.677 345 G HN 0.868 nan 8.290 nan 0.000 0.498 346 G N -0.879 107.915 108.800 -0.010 0.000 2.537 346 G HA2 0.619 4.577 3.960 -0.002 0.000 0.323 346 G HA3 0.619 4.577 3.960 -0.002 0.000 0.323 346 G C 0.962 175.858 174.900 -0.007 0.000 1.207 346 G CA -0.117 44.983 45.100 -0.001 0.000 0.976 346 G HN 0.500 nan 8.290 nan 0.000 0.487 347 L N 0.970 122.201 121.223 0.013 0.000 2.079 347 L HA -0.045 4.294 4.340 -0.002 0.000 0.210 347 L C 2.468 179.360 176.870 0.037 0.000 1.081 347 L CA 2.701 57.558 54.840 0.028 0.000 0.752 347 L CB -1.165 40.919 42.059 0.041 0.000 0.896 347 L HN 0.672 nan 8.230 nan 0.000 0.433 348 G N -0.937 107.867 108.800 0.006 0.000 2.422 348 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.218 348 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.218 348 G C 1.697 176.503 174.900 -0.158 0.000 1.146 348 G CA 0.882 45.944 45.100 -0.063 0.000 0.769 348 G HN 0.584 nan 8.290 nan 0.000 0.547 349 A N 0.867 123.601 122.820 -0.144 0.000 1.858 349 A HA -0.046 4.273 4.320 -0.002 0.000 0.216 349 A C 2.138 179.694 177.584 -0.046 0.000 1.190 349 A CA 2.010 53.973 52.037 -0.123 0.000 0.617 349 A CB -0.609 18.333 19.000 -0.098 0.000 0.827 349 A HN 0.460 nan 8.150 nan 0.000 0.443 350 E N -0.140 120.051 120.200 -0.016 0.000 2.130 350 E HA -0.220 4.128 4.350 -0.002 0.000 0.196 350 E C 1.810 178.427 176.600 0.029 0.000 0.998 350 E CA 1.621 58.025 56.400 0.008 0.000 0.806 350 E CB -0.256 29.453 29.700 0.015 0.000 0.738 350 E HN 0.697 nan 8.360 nan 0.000 0.459 351 I N 0.550 121.156 120.570 0.059 0.000 2.439 351 I HA -0.210 3.959 4.170 -0.002 0.000 0.251 351 I C 2.186 178.366 176.117 0.105 0.000 1.139 351 I CA 0.694 62.055 61.300 0.102 0.000 1.438 351 I CB -0.129 37.989 38.000 0.196 0.000 1.085 351 I HN 0.184 nan 8.210 nan 0.000 0.427 352 I N 0.982 121.602 120.570 0.082 0.000 2.676 352 I HA -0.135 4.033 4.170 -0.002 0.000 0.259 352 I C 2.554 178.690 176.117 0.032 0.000 1.194 352 I CA 0.604 61.943 61.300 0.065 0.000 1.473 352 I CB -0.356 37.637 38.000 -0.012 0.000 1.096 352 I HN 0.121 nan 8.210 nan 0.000 0.443 353 A N 0.579 123.410 122.820 0.019 0.000 2.216 353 A HA -0.112 4.207 4.320 -0.002 0.000 0.214 353 A C 1.463 179.057 177.584 0.017 0.000 1.160 353 A CA 0.358 52.402 52.037 0.012 0.000 0.725 353 A CB -0.361 18.643 19.000 0.007 0.000 0.784 353 A HN 0.438 nan 8.150 nan 0.000 0.472 354 R N -1.729 118.785 120.500 0.023 0.000 3.423 354 R HA -0.108 4.230 4.340 -0.002 0.000 0.271 354 R C -2.236 174.072 176.300 0.013 0.000 1.093 354 R CA 0.785 56.895 56.100 0.017 0.000 0.730 354 R CB -2.289 28.018 30.300 0.013 0.000 1.190 354 R HN 0.546 nan 8.270 nan 0.000 0.437 355 P HA 0.161 nan 4.420 nan 0.000 0.275 355 P C -1.782 175.523 177.300 0.009 0.000 1.266 355 P CA -0.918 62.188 63.100 0.011 0.000 0.793 355 P CB 0.545 32.252 31.700 0.013 0.000 1.074 356 P HA 0.042 nan 4.420 nan 0.000 0.217 356 P C 0.240 177.543 177.300 0.004 0.000 1.154 356 P CA 1.218 64.320 63.100 0.004 0.000 0.841 356 P CB 0.206 31.908 31.700 0.003 0.000 0.788 357 A N -1.040 121.784 122.820 0.006 0.000 2.606 357 A HA 0.591 4.910 4.320 -0.002 0.000 0.293 357 A C -1.309 176.282 177.584 0.011 0.000 1.082 357 A CA -0.502 51.539 52.037 0.007 0.000 0.685 357 A CB 1.698 20.700 19.000 0.003 0.000 1.284 357 A HN -0.141 nan 8.150 nan 0.000 0.408 358 V N 0.822 120.744 119.914 0.013 0.000 2.628 358 V HA 0.572 4.691 4.120 -0.002 0.000 0.306 358 V C 0.346 176.449 176.094 0.014 0.000 1.045 358 V CA -0.734 61.576 62.300 0.017 0.000 0.905 358 V CB 1.778 33.617 31.823 0.027 0.000 0.997 358 V HN 0.903 nan 8.190 nan 0.000 0.436 359 R N 3.943 124.451 120.500 0.014 0.000 2.248 359 R HA 0.491 4.829 4.340 -0.002 0.000 0.337 359 R C -1.037 175.270 176.300 0.012 0.000 1.106 359 R CA -0.211 55.896 56.100 0.011 0.000 0.959 359 R CB 0.063 30.369 30.300 0.010 0.000 1.075 359 R HN 0.711 nan 8.270 nan 0.000 0.480 360 I N 6.942 127.518 120.570 0.011 0.000 2.330 360 I HA 0.118 4.286 4.170 -0.002 0.000 0.286 360 I C 0.436 176.557 176.117 0.007 0.000 1.025 360 I CA -0.584 60.720 61.300 0.007 0.000 1.197 360 I CB 1.107 39.112 38.000 0.008 0.000 1.358 360 I HN 0.757 nan 8.210 nan 0.000 0.467 361 L N 6.410 127.636 121.223 0.004 0.000 3.717 361 L HA -0.245 4.094 4.340 -0.002 0.000 0.411 361 L C 0.938 177.816 176.870 0.013 0.000 1.233 361 L CA 0.680 55.525 54.840 0.008 0.000 0.917 361 L CB -1.970 40.096 42.059 0.012 0.000 1.902 361 L HN 1.103 nan 8.230 nan 0.000 0.894 362 G N -0.500 108.306 108.800 0.011 0.000 2.171 362 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.238 362 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.238 362 G C -0.039 174.867 174.900 0.010 0.000 1.039 362 G CA 0.631 45.738 45.100 0.010 0.000 0.759 362 G HN 0.643 nan 8.290 nan 0.000 0.501 363 E N -0.985 119.221 120.200 0.010 0.000 2.469 363 E HA 0.710 5.059 4.350 -0.002 0.000 0.237 363 E C -1.064 175.540 176.600 0.007 0.000 0.840 363 E CA -0.888 55.517 56.400 0.009 0.000 0.894 363 E CB 1.140 30.846 29.700 0.012 0.000 1.681 363 E HN 0.010 nan 8.360 nan 0.000 0.401 364 E N 1.056 121.258 120.200 0.004 0.000 2.448 364 E HA 0.222 4.570 4.350 -0.002 0.000 0.288 364 E C -1.594 175.005 176.600 -0.001 0.000 0.936 364 E CA -0.285 56.117 56.400 0.003 0.000 0.809 364 E CB 1.720 31.421 29.700 0.001 0.000 1.408 364 E HN 0.263 nan 8.360 nan 0.000 0.393 365 V N 4.077 123.992 119.914 0.002 0.000 2.472 365 V HA 0.434 4.553 4.120 -0.002 0.000 0.290 365 V C -2.093 174.000 176.094 -0.001 0.000 1.037 365 V CA -2.064 60.235 62.300 -0.002 0.000 0.908 365 V CB 1.720 33.545 31.823 0.003 0.000 0.985 365 V HN 0.329 nan 8.190 nan 0.000 0.454 366 P HA 0.113 nan 4.420 nan 0.000 0.296 366 P C -1.055 176.244 177.300 -0.002 0.000 1.407 366 P CA 0.104 63.201 63.100 -0.005 0.000 0.793 366 P CB 0.208 31.902 31.700 -0.010 0.000 1.675 367 L N -2.050 119.170 121.223 -0.004 0.000 3.188 367 L HA 0.211 4.549 4.340 -0.002 0.000 0.220 367 L C 0.090 176.954 176.870 -0.011 0.000 1.002 367 L CA 0.180 55.017 54.840 -0.005 0.000 1.228 367 L CB 0.135 42.193 42.059 -0.001 0.000 1.540 367 L HN 0.038 nan 8.230 nan 0.000 0.655 368 R N 1.509 122.001 120.500 -0.013 0.000 2.250 368 R HA 0.513 4.852 4.340 -0.002 0.000 0.194 368 R C 0.669 176.956 176.300 -0.021 0.000 0.927 368 R CA 0.562 56.654 56.100 -0.014 0.000 1.052 368 R CB 0.441 30.735 30.300 -0.010 0.000 1.055 368 R HN 0.540 nan 8.270 nan 0.000 0.537 369 A N 2.422 125.227 122.820 -0.024 0.000 2.492 369 A HA 0.130 4.448 4.320 -0.002 0.000 0.254 369 A C 0.421 177.958 177.584 -0.078 0.000 1.091 369 A CA -0.040 51.976 52.037 -0.035 0.000 0.768 369 A CB 0.048 19.031 19.000 -0.028 0.000 1.028 369 A HN 0.307 nan 8.150 nan 0.000 0.498 370 S N 2.845 118.485 115.700 -0.098 0.000 2.560 370 S HA 0.267 4.735 4.470 -0.002 0.000 0.323 370 S C 0.116 174.420 174.600 -0.493 0.000 1.191 370 S CA -0.666 57.397 58.200 -0.229 0.000 1.231 370 S CB -0.633 62.484 63.200 -0.139 0.000 1.224 370 S HN 0.606 nan 8.310 nan 0.000 0.545 371 V N 5.377 125.081 119.914 -0.350 0.000 2.740 371 V HA 0.176 4.295 4.120 -0.002 0.000 0.303 371 V C 0.544 176.378 176.094 -0.433 0.000 1.054 371 V CA 0.172 62.308 62.300 -0.273 0.000 1.106 371 V CB -0.172 31.620 31.823 -0.051 0.000 0.957 371 V HN 0.839 nan 8.190 nan 0.000 0.486 372 H N 1.820 120.951 119.070 0.101 0.000 2.895 372 H HA 0.526 5.081 4.556 -0.002 0.000 0.373 372 H C -0.707 174.785 175.328 0.274 0.000 1.174 372 H CA -0.651 55.483 56.048 0.142 0.000 1.144 372 H CB 2.356 32.177 29.762 0.098 0.000 1.793 372 H HN 0.553 nan 8.280 nan 0.000 0.551 373 T N 3.317 118.094 114.554 0.371 0.000 3.038 373 T HA 0.302 4.651 4.350 -0.002 0.000 0.344 373 T C 0.106 174.942 174.700 0.226 0.000 1.054 373 T CA -0.572 61.724 62.100 0.328 0.000 1.092 373 T CB 0.119 69.111 68.868 0.207 0.000 1.031 373 T HN 0.221 nan 8.240 nan 0.000 0.482 374 L N 2.697 124.058 121.223 0.231 0.000 2.259 374 L HA 0.452 4.791 4.340 -0.002 0.000 0.288 374 L C 1.520 178.445 176.870 0.092 0.000 1.051 374 L CA -0.476 54.417 54.840 0.088 0.000 0.824 374 L CB 0.981 43.034 42.059 -0.009 0.000 1.206 374 L HN 0.796 nan 8.230 nan 0.000 0.429 375 G N 1.711 110.559 108.800 0.080 0.000 2.683 375 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.213 375 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.213 375 G C 1.361 176.256 174.900 -0.009 0.000 1.142 375 G CA 0.552 45.722 45.100 0.117 0.000 0.793 375 G HN 0.780 nan 8.290 nan 0.000 0.534 376 G N 0.337 109.089 108.800 -0.080 0.000 2.535 376 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.218 376 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.218 376 G C 1.090 176.016 174.900 0.043 0.000 1.122 376 G CA -0.015 45.040 45.100 -0.075 0.000 0.769 376 G HN 0.476 nan 8.290 nan 0.000 0.549 377 F N 0.896 120.882 119.950 0.061 0.000 2.692 377 F HA 0.268 4.794 4.527 -0.002 0.000 0.303 377 F C 1.622 177.404 175.800 -0.031 0.000 1.114 377 F CA -0.700 57.346 58.000 0.076 0.000 1.361 377 F CB 0.465 39.511 39.000 0.076 0.000 1.063 377 F HN 0.043 nan 8.300 nan 0.000 0.550 378 S N 0.450 116.119 115.700 -0.052 0.000 2.549 378 S HA 0.150 4.619 4.470 -0.002 0.000 0.286 378 S C 1.268 175.780 174.600 -0.146 0.000 1.314 378 S CA 0.042 58.119 58.200 -0.205 0.000 1.062 378 S CB 1.197 63.867 63.200 -0.883 0.000 0.865 378 S HN 0.410 nan 8.310 nan 0.000 0.498 379 G N 3.459 112.247 108.800 -0.019 0.000 3.042 379 G HA2 0.134 4.093 3.960 -0.002 0.000 0.212 379 G HA3 0.134 4.093 3.960 -0.002 0.000 0.212 379 G C 0.402 175.306 174.900 0.007 0.000 1.166 379 G CA -0.091 44.977 45.100 -0.052 0.000 0.767 379 G HN 0.777 nan 8.290 nan 0.000 0.546 380 H N 0.206 119.335 119.070 0.097 0.000 2.479 380 H HA 0.542 5.097 4.556 -0.002 0.000 0.335 380 H C 0.125 175.517 175.328 0.106 0.000 1.142 380 H CA -0.522 55.594 56.048 0.114 0.000 1.234 380 H CB 1.895 31.816 29.762 0.265 0.000 1.503 380 H HN 0.129 nan 8.280 nan 0.000 0.510 381 A N 2.320 125.240 122.820 0.168 0.000 2.488 381 A HA 0.363 4.681 4.320 -0.002 0.000 0.249 381 A C 1.008 178.642 177.584 0.084 0.000 1.083 381 A CA 0.333 52.421 52.037 0.085 0.000 0.768 381 A CB -0.104 18.873 19.000 -0.039 0.000 1.017 381 A HN 0.768 nan 8.150 nan 0.000 0.496 382 G N 0.135 108.920 108.800 -0.024 0.000 2.599 382 G HA2 0.317 4.275 3.960 -0.002 0.000 0.264 382 G HA3 0.317 4.275 3.960 -0.002 0.000 0.264 382 G C 0.715 175.563 174.900 -0.088 0.000 1.200 382 G CA 0.305 45.228 45.100 -0.295 0.000 0.896 382 G HN 0.964 nan 8.290 nan 0.000 0.536 383 Q N -0.321 119.437 119.800 -0.071 0.000 2.096 383 Q HA -0.264 4.075 4.340 -0.002 0.000 0.208 383 Q C 2.041 178.043 176.000 0.004 0.000 0.993 383 Q CA 2.603 58.402 55.803 -0.007 0.000 0.862 383 Q CB -0.179 28.559 28.738 0.000 0.000 0.915 383 Q HN 0.749 nan 8.270 nan 0.000 0.416 384 D N -0.157 120.239 120.400 -0.006 0.000 2.097 384 D HA -0.223 4.415 4.640 -0.002 0.000 0.195 384 D C 1.440 177.759 176.300 0.031 0.000 0.989 384 D CA 1.751 55.760 54.000 0.014 0.000 0.827 384 D CB -0.659 40.149 40.800 0.013 0.000 0.966 384 D HN 0.526 nan 8.370 nan 0.000 0.456 385 E N -0.271 119.946 120.200 0.027 0.000 2.110 385 E HA -0.099 4.249 4.350 -0.002 0.000 0.193 385 E C 2.136 178.782 176.600 0.075 0.000 0.988 385 E CA 0.237 56.666 56.400 0.049 0.000 0.804 385 E CB -0.037 29.683 29.700 0.033 0.000 0.745 385 E HN 0.145 nan 8.360 nan 0.000 0.458 386 L N 0.742 121.996 121.223 0.052 0.000 2.046 386 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 386 L C 2.221 179.162 176.870 0.118 0.000 1.077 386 L CA 1.465 56.350 54.840 0.074 0.000 0.747 386 L CB -0.655 41.429 42.059 0.042 0.000 0.896 386 L HN 0.168 nan 8.230 nan 0.000 0.432 387 L N -1.010 120.259 121.223 0.077 0.000 2.046 387 L HA -0.237 4.102 4.340 -0.002 0.000 0.208 387 L C 2.204 179.116 176.870 0.070 0.000 1.077 387 L CA 1.127 56.005 54.840 0.064 0.000 0.747 387 L CB -0.586 41.497 42.059 0.040 0.000 0.896 387 L HN 0.269 nan 8.230 nan 0.000 0.432 388 D N -0.897 119.551 120.400 0.080 0.000 2.084 388 D HA -0.236 4.403 4.640 -0.002 0.000 0.194 388 D C 1.692 178.046 176.300 0.090 0.000 0.990 388 D CA 1.093 55.136 54.000 0.070 0.000 0.826 388 D CB -0.323 40.521 40.800 0.073 0.000 0.971 388 D HN 0.333 nan 8.370 nan 0.000 0.453 389 W N 0.628 121.895 121.300 -0.056 0.000 2.342 389 W HA -0.147 4.513 4.660 -0.000 0.000 0.297 389 W C 1.589 178.051 176.519 -0.095 0.000 1.213 389 W CA 0.847 58.138 57.345 -0.090 0.000 1.251 389 W CB -0.086 29.306 29.460 -0.113 0.000 1.136 389 W HN -0.063 nan 8.180 nan 0.000 0.526 390 L N 0.611 121.899 121.223 0.110 0.000 2.509 390 L HA 0.050 4.388 4.340 -0.002 0.000 0.222 390 L C 1.392 178.219 176.870 -0.072 0.000 1.123 390 L CA 0.926 55.762 54.840 -0.006 0.000 0.856 390 L CB -1.696 40.424 42.059 0.102 0.000 0.985 390 L HN -0.087 nan 8.230 nan 0.000 0.456 391 Q N 0.650 120.417 119.800 -0.056 0.000 2.308 391 Q HA 0.089 4.428 4.340 -0.002 0.000 0.313 391 Q C 1.238 177.187 176.000 -0.086 0.000 1.075 391 Q CA 1.312 57.083 55.803 -0.054 0.000 0.995 391 Q CB 0.252 28.967 28.738 -0.040 0.000 1.107 391 Q HN 0.554 nan 8.270 nan 0.000 0.380 392 G N 4.145 112.908 108.800 -0.063 0.000 2.241 392 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.244 392 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.244 392 G C -0.245 174.613 174.900 -0.071 0.000 0.998 392 G CA 0.186 45.246 45.100 -0.066 0.000 0.621 392 G HN 0.611 nan 8.290 nan 0.000 0.519 393 E N 1.748 121.896 120.200 -0.086 0.000 2.299 393 E HA 0.224 4.573 4.350 -0.002 0.000 0.272 393 E C -0.911 175.663 176.600 -0.043 0.000 1.043 393 E CA -1.085 55.268 56.400 -0.079 0.000 0.895 393 E CB 1.609 31.250 29.700 -0.099 0.000 1.011 393 E HN 0.333 nan 8.360 nan 0.000 0.432 394 P HA -0.145 nan 4.420 nan 0.000 0.216 394 P C 0.345 177.637 177.300 -0.013 0.000 1.153 394 P CA 1.140 64.227 63.100 -0.021 0.000 0.848 394 P CB 0.647 32.335 31.700 -0.020 0.000 0.787 395 R N -0.217 120.276 120.500 -0.011 0.000 2.513 395 R HA 0.527 4.866 4.340 -0.002 0.000 0.301 395 R C -1.730 174.572 176.300 0.004 0.000 0.968 395 R CA -0.556 55.542 56.100 -0.003 0.000 0.872 395 R CB 1.850 32.148 30.300 -0.002 0.000 1.177 395 R HN -0.216 nan 8.270 nan 0.000 0.444 396 V N 4.850 124.770 119.914 0.012 0.000 2.588 396 V HA 0.460 4.578 4.120 -0.002 0.000 0.304 396 V C -0.723 175.386 176.094 0.026 0.000 1.042 396 V CA -0.811 61.505 62.300 0.026 0.000 0.877 396 V CB 2.058 33.903 31.823 0.036 0.000 0.996 396 V HN 0.504 nan 8.190 nan 0.000 0.425 397 V N 6.147 126.079 119.914 0.030 0.000 2.409 397 V HA 0.491 4.609 4.120 -0.002 0.000 0.291 397 V C -0.216 175.898 176.094 0.035 0.000 1.020 397 V CA -0.457 61.856 62.300 0.022 0.000 0.848 397 V CB 1.687 33.512 31.823 0.003 0.000 0.990 397 V HN 0.648 nan 8.190 nan 0.000 0.430 398 L N 6.142 127.388 121.223 0.038 0.000 2.334 398 L HA 0.822 5.161 4.340 -0.002 0.000 0.277 398 L C -0.031 176.879 176.870 0.066 0.000 1.075 398 L CA -0.455 54.417 54.840 0.053 0.000 0.804 398 L CB 1.655 43.742 42.059 0.046 0.000 1.174 398 L HN 0.615 nan 8.230 nan 0.000 0.438 399 V N -1.705 118.268 119.914 0.099 0.000 3.103 399 V HA 0.486 4.605 4.120 -0.002 0.000 0.311 399 V C -0.203 176.021 176.094 0.217 0.000 1.322 399 V CA -0.886 61.507 62.300 0.154 0.000 1.063 399 V CB 1.492 33.430 31.823 0.192 0.000 1.090 399 V HN 0.879 nan 8.190 nan 0.000 0.462 400 H N 0.147 119.282 119.070 0.108 0.000 2.740 400 H HA -0.031 4.523 4.556 -0.002 0.000 0.327 400 H C -0.199 175.113 175.328 -0.026 0.000 1.077 400 H CA 1.469 57.556 56.048 0.066 0.000 1.088 400 H CB -0.974 28.856 29.762 0.113 0.000 1.619 400 H HN 2.154 nan 8.280 nan 0.000 0.386 401 G N 2.161 110.924 108.800 -0.062 0.000 2.377 401 G HA2 0.268 4.227 3.960 -0.002 0.000 0.297 401 G HA3 0.268 4.227 3.960 -0.002 0.000 0.297 401 G C -1.179 173.672 174.900 -0.082 0.000 1.547 401 G CA -0.605 44.436 45.100 -0.097 0.000 0.833 401 G HN 0.270 nan 8.290 nan 0.000 0.583 402 E N 0.294 120.433 120.200 -0.102 0.000 2.360 402 E HA 0.124 4.472 4.350 -0.002 0.000 0.269 402 E C 1.028 177.606 176.600 -0.037 0.000 1.022 402 E CA -0.047 56.315 56.400 -0.064 0.000 0.887 402 E CB 2.099 31.759 29.700 -0.067 0.000 0.990 402 E HN 0.691 nan 8.360 nan 0.000 0.426 403 E N 2.575 122.764 120.200 -0.018 0.000 2.108 403 E HA -0.337 4.012 4.350 -0.002 0.000 0.203 403 E C 1.081 177.676 176.600 -0.008 0.000 1.022 403 E CA 1.927 58.323 56.400 -0.006 0.000 0.823 403 E CB 0.208 29.908 29.700 -0.001 0.000 0.744 403 E HN 0.460 nan 8.360 nan 0.000 0.456 404 E N 0.479 120.672 120.200 -0.012 0.000 2.038 404 E HA -0.207 4.142 4.350 -0.002 0.000 0.195 404 E C 1.996 178.588 176.600 -0.013 0.000 1.000 404 E CA 1.563 57.958 56.400 -0.009 0.000 0.803 404 E CB -0.102 29.593 29.700 -0.008 0.000 0.750 404 E HN 0.082 nan 8.360 nan 0.000 0.448 405 K N 0.008 120.391 120.400 -0.029 0.000 2.063 405 K HA -0.106 4.213 4.320 -0.002 0.000 0.208 405 K C 1.860 178.449 176.600 -0.019 0.000 1.048 405 K CA 0.706 56.971 56.287 -0.037 0.000 0.928 405 K CB -0.417 32.031 32.500 -0.085 0.000 0.713 405 K HN 0.007 nan 8.250 nan 0.000 0.442 406 L N 0.216 121.431 121.223 -0.014 0.000 2.017 406 L HA -0.139 4.199 4.340 -0.002 0.000 0.208 406 L C 1.945 178.820 176.870 0.008 0.000 1.073 406 L CA 1.482 56.324 54.840 0.003 0.000 0.745 406 L CB -0.710 41.356 42.059 0.011 0.000 0.894 406 L HN 0.159 nan 8.230 nan 0.000 0.432 407 L N -0.859 120.368 121.223 0.006 0.000 2.083 407 L HA -0.178 4.160 4.340 -0.002 0.000 0.209 407 L C 2.686 179.561 176.870 0.009 0.000 1.083 407 L CA 1.934 56.779 54.840 0.008 0.000 0.752 407 L CB -1.875 40.188 42.059 0.006 0.000 0.899 407 L HN 0.301 nan 8.230 nan 0.000 0.433 408 A N -0.228 122.596 122.820 0.007 0.000 1.865 408 A HA -0.239 4.079 4.320 -0.002 0.000 0.217 408 A C 2.395 179.986 177.584 0.013 0.000 1.191 408 A CA 1.794 53.837 52.037 0.009 0.000 0.623 408 A CB -0.865 18.140 19.000 0.008 0.000 0.826 408 A HN 0.381 nan 8.150 nan 0.000 0.444 409 L N -0.670 120.561 121.223 0.014 0.000 2.046 409 L HA -0.140 4.198 4.340 -0.002 0.000 0.208 409 L C 2.590 179.472 176.870 0.020 0.000 1.077 409 L CA 1.701 56.553 54.840 0.019 0.000 0.747 409 L CB -0.867 41.205 42.059 0.023 0.000 0.896 409 L HN 0.485 nan 8.230 nan 0.000 0.432 410 G N -0.249 108.562 108.800 0.018 0.000 2.442 410 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.219 410 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.219 410 G C 1.630 176.538 174.900 0.014 0.000 1.141 410 G CA 0.814 45.924 45.100 0.017 0.000 0.763 410 G HN 0.360 nan 8.290 nan 0.000 0.554 411 K N -0.182 120.226 120.400 0.013 0.000 2.057 411 K HA 0.058 4.376 4.320 -0.002 0.000 0.207 411 K C 2.508 179.115 176.600 0.012 0.000 1.049 411 K CA 0.873 57.167 56.287 0.011 0.000 0.931 411 K CB -0.290 32.217 32.500 0.011 0.000 0.714 411 K HN 0.284 nan 8.250 nan 0.000 0.440 412 L N 0.857 122.088 121.223 0.014 0.000 2.093 412 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 412 L C 2.309 179.188 176.870 0.014 0.000 1.085 412 L CA 0.929 55.778 54.840 0.014 0.000 0.755 412 L CB -0.444 41.625 42.059 0.016 0.000 0.904 412 L HN 0.163 nan 8.230 nan 0.000 0.435 413 L N -0.231 121.001 121.223 0.016 0.000 2.046 413 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 413 L C 2.890 179.766 176.870 0.010 0.000 1.077 413 L CA 1.172 56.022 54.840 0.015 0.000 0.747 413 L CB -0.767 41.304 42.059 0.020 0.000 0.896 413 L HN 0.228 nan 8.230 nan 0.000 0.432 414 A N -0.037 122.789 122.820 0.010 0.000 1.972 414 A HA -0.141 4.177 4.320 -0.002 0.000 0.219 414 A C 2.270 179.857 177.584 0.006 0.000 1.169 414 A CA 1.256 53.297 52.037 0.007 0.000 0.635 414 A CB -0.623 18.381 19.000 0.007 0.000 0.810 414 A HN 0.368 nan 8.150 nan 0.000 0.446 415 L N -1.061 120.166 121.223 0.007 0.000 2.131 415 L HA -0.137 4.202 4.340 -0.002 0.000 0.210 415 L C 2.460 179.333 176.870 0.004 0.000 1.092 415 L CA 1.086 55.929 54.840 0.006 0.000 0.759 415 L CB -0.359 41.704 42.059 0.007 0.000 0.903 415 L HN 0.368 nan 8.230 nan 0.000 0.435 416 R N -0.085 120.418 120.500 0.004 0.000 2.323 416 R HA 0.059 4.397 4.340 -0.002 0.000 0.198 416 R C 1.236 177.535 176.300 -0.001 0.000 0.988 416 R CA 0.624 56.725 56.100 0.001 0.000 1.041 416 R CB 0.057 30.358 30.300 0.001 0.000 0.926 416 R HN 0.482 nan 8.270 nan 0.000 0.476 417 G N 1.061 109.861 108.800 -0.000 0.000 2.157 417 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.239 417 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.239 417 G C -0.112 174.786 174.900 -0.003 0.000 0.982 417 G CA -0.290 44.809 45.100 -0.002 0.000 0.650 417 G HN 0.353 nan 8.290 nan 0.000 0.527 418 Q N 0.224 120.023 119.800 -0.002 0.000 2.261 418 Q HA 0.452 4.791 4.340 -0.002 0.000 0.252 418 Q C 0.191 176.191 176.000 0.001 0.000 0.915 418 Q CA -0.334 55.468 55.803 -0.003 0.000 0.915 418 Q CB 1.292 30.029 28.738 -0.002 0.000 1.204 418 Q HN 0.485 nan 8.270 nan 0.000 0.421 419 E N 2.211 122.411 120.200 -0.001 0.000 2.257 419 E HA 0.278 4.626 4.350 -0.002 0.000 0.278 419 E C -1.502 175.101 176.600 0.005 0.000 1.049 419 E CA -0.289 56.112 56.400 0.001 0.000 0.876 419 E CB 0.933 30.633 29.700 -0.001 0.000 1.035 419 E HN 0.317 nan 8.360 nan 0.000 0.419 420 V N 3.719 123.637 119.914 0.007 0.000 3.007 420 V HA 0.728 4.847 4.120 -0.002 0.000 0.311 420 V C -1.295 174.806 176.094 0.011 0.000 1.120 420 V CA 0.022 62.329 62.300 0.012 0.000 0.980 420 V CB 2.362 34.195 31.823 0.016 0.000 1.033 420 V HN 0.866 nan 8.190 nan 0.000 0.429 421 S N 5.158 120.866 115.700 0.013 0.000 2.588 421 S HA 0.750 5.219 4.470 -0.002 0.000 0.269 421 S C -1.763 172.847 174.600 0.017 0.000 1.157 421 S CA -0.826 57.382 58.200 0.012 0.000 0.824 421 S CB 1.494 64.699 63.200 0.008 0.000 1.126 421 S HN 0.725 nan 8.310 nan 0.000 0.464 422 L N 2.098 123.332 121.223 0.018 0.000 2.307 422 L HA 0.755 5.094 4.340 -0.002 0.000 0.282 422 L C 0.930 177.815 176.870 0.025 0.000 1.051 422 L CA -0.157 54.698 54.840 0.025 0.000 0.804 422 L CB 0.967 43.042 42.059 0.027 0.000 1.197 422 L HN 1.061 nan 8.230 nan 0.000 0.431 423 A N 3.345 126.184 122.820 0.032 0.000 2.520 423 A HA 0.425 4.744 4.320 -0.002 0.000 0.235 423 A C 0.197 177.805 177.584 0.040 0.000 1.065 423 A CA 0.031 52.084 52.037 0.026 0.000 0.764 423 A CB -0.017 19.007 19.000 0.040 0.000 1.002 423 A HN 0.698 nan 8.150 nan 0.000 0.502 424 R N 1.257 121.769 120.500 0.020 0.000 2.480 424 R HA 0.452 4.791 4.340 -0.002 0.000 0.306 424 R C -0.823 175.499 176.300 0.036 0.000 0.958 424 R CA -0.623 55.505 56.100 0.046 0.000 0.861 424 R CB 0.549 30.865 30.300 0.026 0.000 1.171 424 R HN 0.659 nan 8.270 nan 0.000 0.445 425 F N 4.375 124.310 119.950 -0.026 0.000 2.623 425 F HA 0.150 4.676 4.527 -0.002 0.000 0.386 425 F C 1.520 177.251 175.800 -0.115 0.000 1.068 425 F CA 2.370 60.342 58.000 -0.047 0.000 1.265 425 F CB 0.602 39.613 39.000 0.018 0.000 1.026 425 F HN 0.903 nan 8.300 nan 0.000 0.568 426 G N 3.743 111.985 108.800 -0.929 0.000 2.228 426 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.270 426 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.270 426 G C 0.306 174.988 174.900 -0.363 0.000 0.976 426 G CA 0.435 45.106 45.100 -0.714 0.000 0.636 426 G HN 0.832 nan 8.290 nan 0.000 0.542 427 E N 1.053 121.104 120.200 -0.249 0.000 2.105 427 E HA 0.502 4.851 4.350 -0.002 0.000 0.285 427 E C 1.142 177.647 176.600 -0.157 0.000 1.055 427 E CA -0.075 56.242 56.400 -0.137 0.000 0.843 427 E CB -0.004 29.658 29.700 -0.064 0.000 1.067 427 E HN 0.418 nan 8.360 nan 0.000 0.398 428 G N 2.519 111.241 108.800 -0.129 0.000 2.491 428 G HA2 0.270 4.228 3.960 -0.002 0.000 0.238 428 G HA3 0.270 4.228 3.960 -0.002 0.000 0.238 428 G C -0.509 174.347 174.900 -0.073 0.000 1.277 428 G CA -0.395 44.640 45.100 -0.108 0.000 0.851 428 G HN 0.414 nan 8.290 nan 0.000 0.573 429 V N 4.987 124.861 119.914 -0.067 0.000 2.443 429 V HA 0.337 4.456 4.120 -0.002 0.000 0.293 429 V C -1.898 174.176 176.094 -0.033 0.000 1.021 429 V CA -1.436 60.838 62.300 -0.045 0.000 0.848 429 V CB 2.121 33.917 31.823 -0.044 0.000 0.998 429 V HN 0.735 nan 8.190 nan 0.000 0.424 430 P HA 0.193 nan 4.420 nan 0.000 0.268 430 P C -0.263 177.030 177.300 -0.012 0.000 1.205 430 P CA 0.254 63.344 63.100 -0.016 0.000 0.771 430 P CB 1.546 33.239 31.700 -0.012 0.000 0.858 431 V N 0.000 119.909 119.914 -0.008 0.000 2.409 431 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 431 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 431 V CB 0.000 31.826 31.823 0.005 0.000 1.184 431 V HN 0.000 nan 8.190 nan 0.000 0.556