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 3ie0_1_C 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 VHTLGGFYGH 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 0.000 176.288 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 R N 3.206 123.690 120.500 -0.026 0.000 2.599 2 R HA 0.750 5.088 4.340 -0.003 0.000 0.295 2 R C -1.359 174.911 176.300 -0.051 0.000 0.963 2 R CA -0.958 55.119 56.100 -0.037 0.000 0.883 2 R CB 2.709 32.987 30.300 -0.036 0.000 1.171 2 R HN 0.630 nan 8.270 nan 0.000 0.450 3 I N 2.624 123.154 120.570 -0.066 0.000 2.389 3 I HA 0.234 4.402 4.170 -0.003 0.000 0.288 3 I C -1.086 174.958 176.117 -0.123 0.000 0.999 3 I CA -0.706 60.541 61.300 -0.088 0.000 1.129 3 I CB 1.864 39.809 38.000 -0.092 0.000 1.288 3 I HN 0.301 nan 8.210 nan 0.000 0.444 4 V N 10.223 130.050 119.914 -0.146 0.000 2.311 4 V HA 0.420 4.538 4.120 -0.003 0.000 0.275 4 V C -2.237 173.621 176.094 -0.395 0.000 1.022 4 V CA -1.680 60.450 62.300 -0.283 0.000 0.830 4 V CB 0.983 32.636 31.823 -0.283 0.000 1.012 4 V HN 0.646 nan 8.190 nan 0.000 0.452 5 P HA 0.183 nan 4.420 nan 0.000 0.266 5 P C -0.386 176.505 177.300 -0.681 0.000 1.215 5 P CA 0.285 63.254 63.100 -0.219 0.000 0.763 5 P CB 0.151 31.783 31.700 -0.113 0.000 0.806 6 F N 2.748 122.568 119.950 -0.217 0.000 2.791 6 F HA 0.500 5.025 4.527 -0.003 0.000 0.316 6 F C 1.124 176.995 175.800 0.118 0.000 1.134 6 F CA 0.091 57.898 58.000 -0.321 0.000 1.222 6 F CB 0.668 39.686 39.000 0.031 0.000 1.034 6 F HN 0.372 nan 8.300 nan 0.000 0.516 7 G N -1.447 107.509 108.800 0.260 0.000 2.349 7 G HA2 0.470 4.428 3.960 -0.003 0.000 0.294 7 G HA3 0.470 4.428 3.960 -0.003 0.000 0.294 7 G C -0.111 174.945 174.900 0.260 0.000 1.380 7 G CA -0.139 45.164 45.100 0.339 0.000 0.811 7 G HN 0.517 nan 8.290 nan 0.000 0.519 8 A N -1.882 121.083 122.820 0.241 0.000 2.681 8 A HA 0.232 4.550 4.320 -0.003 0.000 0.304 8 A C 1.036 178.754 177.584 0.224 0.000 1.516 8 A CA 1.925 54.081 52.037 0.198 0.000 0.837 8 A CB -1.519 17.612 19.000 0.219 0.000 0.998 8 A HN 2.542 nan 8.150 nan 0.000 0.466 9 A N -1.049 121.920 122.820 0.247 0.000 2.260 9 A HA 0.702 5.020 4.320 -0.003 0.000 0.314 9 A C 1.132 178.789 177.584 0.122 0.000 1.257 9 A CA 0.303 52.454 52.037 0.190 0.000 0.871 9 A CB 0.311 19.452 19.000 0.235 0.000 1.166 9 A HN 1.364 nan 8.150 nan 0.000 0.522 10 R N -0.620 119.924 120.500 0.074 0.000 4.010 10 R HA -0.241 4.097 4.340 -0.003 0.000 0.409 10 R C 0.340 176.644 176.300 0.006 0.000 1.120 10 R CA 2.357 58.476 56.100 0.032 0.000 1.244 10 R CB -1.995 28.320 30.300 0.026 0.000 1.799 10 R HN 1.016 nan 8.270 nan 0.000 0.559 11 E N -2.229 117.981 120.200 0.017 0.000 2.442 11 E HA 0.537 4.885 4.350 -0.003 0.000 0.261 11 E C 0.468 177.010 176.600 -0.096 0.000 0.935 11 E CA -0.442 55.942 56.400 -0.027 0.000 0.856 11 E CB 0.764 30.472 29.700 0.012 0.000 1.571 11 E HN -0.025 nan 8.360 nan 0.000 0.431 12 V N -3.027 116.782 119.914 -0.175 0.000 3.645 12 V HA 0.223 4.341 4.120 -0.003 0.000 0.275 12 V C 0.587 176.481 176.094 -0.333 0.000 1.356 12 V CA 0.920 62.943 62.300 -0.463 0.000 1.051 12 V CB -0.083 31.425 31.823 -0.525 0.000 0.828 12 V HN 0.751 nan 8.190 nan 0.000 0.441 13 T N -3.465 111.058 114.554 -0.052 0.000 2.927 13 T HA 0.690 5.038 4.350 -0.003 0.000 0.286 13 T C 1.053 175.699 174.700 -0.090 0.000 1.040 13 T CA 0.211 62.307 62.100 -0.007 0.000 1.010 13 T CB 1.225 70.133 68.868 0.066 0.000 1.177 13 T HN 1.639 nan 8.240 nan 0.000 0.546 14 G N 0.553 109.100 108.800 -0.421 0.000 2.159 14 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.256 14 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.256 14 G C 0.259 174.876 174.900 -0.472 0.000 0.977 14 G CA 0.058 44.588 45.100 -0.951 0.000 0.652 14 G HN 1.168 nan 8.290 nan 0.000 0.531 15 S N 0.376 115.882 115.700 -0.323 0.000 2.931 15 S HA 0.378 4.846 4.470 -0.003 0.000 0.342 15 S C 0.612 174.955 174.600 -0.427 0.000 1.220 15 S CA 1.152 59.128 58.200 -0.373 0.000 1.045 15 S CB 0.607 63.486 63.200 -0.536 0.000 0.758 15 S HN 2.020 nan 8.310 nan 0.000 0.508 16 A N 4.516 126.956 122.820 -0.632 0.000 2.475 16 A HA 0.391 4.709 4.320 -0.003 0.000 0.300 16 A C -1.014 176.278 177.584 -0.486 0.000 1.089 16 A CA -0.777 51.027 52.037 -0.388 0.000 0.948 16 A CB 0.600 19.571 19.000 -0.048 0.000 1.508 16 A HN 0.803 nan 8.150 nan 0.000 0.385 17 H N 2.486 121.471 119.070 -0.141 0.000 2.551 17 H HA 0.416 4.970 4.556 -0.003 0.000 0.321 17 H C -0.689 174.517 175.328 -0.202 0.000 1.028 17 H CA -0.676 55.256 56.048 -0.193 0.000 1.215 17 H CB 1.873 31.410 29.762 -0.375 0.000 1.414 17 H HN 0.524 nan 8.280 nan 0.000 0.480 18 L N 4.495 125.683 121.223 -0.058 0.000 2.313 18 L HA 0.126 4.464 4.340 -0.003 0.000 0.282 18 L C -0.523 176.276 176.870 -0.118 0.000 1.092 18 L CA -0.388 54.343 54.840 -0.182 0.000 0.831 18 L CB 0.298 42.227 42.059 -0.216 0.000 1.159 18 L HN 0.444 nan 8.230 nan 0.000 0.442 19 L N 6.502 127.653 121.223 -0.120 0.000 2.272 19 L HA 0.501 4.839 4.340 -0.003 0.000 0.289 19 L C -1.146 175.681 176.870 -0.073 0.000 1.032 19 L CA 0.007 54.800 54.840 -0.078 0.000 0.810 19 L CB 0.833 42.860 42.059 -0.053 0.000 1.205 19 L HN 0.522 nan 8.230 nan 0.000 0.422 20 L N 6.634 127.824 121.223 -0.055 0.000 2.295 20 L HA 0.909 5.247 4.340 -0.003 0.000 0.281 20 L C -0.190 176.662 176.870 -0.029 0.000 1.018 20 L CA -0.243 54.572 54.840 -0.043 0.000 0.841 20 L CB 0.993 43.032 42.059 -0.034 0.000 1.218 20 L HN 0.857 nan 8.230 nan 0.000 0.424 21 A N 1.572 124.378 122.820 -0.025 0.000 2.567 21 A HA 0.644 4.962 4.320 -0.003 0.000 0.291 21 A C 0.451 178.027 177.584 -0.013 0.000 1.048 21 A CA 0.042 52.069 52.037 -0.016 0.000 0.661 21 A CB 0.883 19.875 19.000 -0.012 0.000 1.288 21 A HN 0.871 nan 8.150 nan 0.000 0.424 22 G N -0.597 108.197 108.800 -0.011 0.000 2.186 22 G HA2 0.232 4.190 3.960 -0.003 0.000 0.266 22 G HA3 0.232 4.190 3.960 -0.003 0.000 0.266 22 G C 1.842 176.737 174.900 -0.009 0.000 0.982 22 G CA 1.552 46.646 45.100 -0.010 0.000 0.670 22 G HN 3.026 nan 8.290 nan 0.000 0.533 23 G N -1.791 107.004 108.800 -0.009 0.000 2.212 23 G HA2 -0.069 3.889 3.960 -0.003 0.000 0.255 23 G HA3 -0.069 3.889 3.960 -0.003 0.000 0.255 23 G C 0.122 175.019 174.900 -0.006 0.000 1.062 23 G CA 0.976 46.072 45.100 -0.007 0.000 0.815 23 G HN 1.065 nan 8.290 nan 0.000 0.497 24 R N -1.172 119.321 120.500 -0.011 0.000 2.764 24 R HA 0.603 4.941 4.340 -0.003 0.000 0.270 24 R C -0.312 175.972 176.300 -0.026 0.000 1.014 24 R CA -0.936 55.157 56.100 -0.012 0.000 0.904 24 R CB 1.231 31.526 30.300 -0.008 0.000 1.236 24 R HN 0.294 nan 8.270 nan 0.000 0.466 25 R N 0.752 121.233 120.500 -0.033 0.000 2.371 25 R HA 0.497 4.835 4.340 -0.003 0.000 0.312 25 R C -0.837 175.408 176.300 -0.091 0.000 0.980 25 R CA -0.592 55.464 56.100 -0.072 0.000 0.867 25 R CB 1.859 32.109 30.300 -0.082 0.000 1.163 25 R HN 0.175 nan 8.270 nan 0.000 0.492 26 V N 4.342 124.194 119.914 -0.104 0.000 2.495 26 V HA 0.326 4.444 4.120 -0.003 0.000 0.298 26 V C -0.222 175.775 176.094 -0.161 0.000 1.031 26 V CA -0.873 61.367 62.300 -0.100 0.000 0.871 26 V CB 2.204 33.996 31.823 -0.052 0.000 0.988 26 V HN 0.575 nan 8.190 nan 0.000 0.432 27 L N 5.883 126.986 121.223 -0.199 0.000 2.264 27 L HA 0.455 4.793 4.340 -0.003 0.000 0.287 27 L C -1.052 175.752 176.870 -0.110 0.000 1.039 27 L CA -0.619 54.069 54.840 -0.253 0.000 0.829 27 L CB 1.235 43.052 42.059 -0.404 0.000 1.211 27 L HN 0.498 nan 8.230 nan 0.000 0.427 28 L N 5.798 126.979 121.223 -0.070 0.000 2.342 28 L HA 0.342 4.680 4.340 -0.003 0.000 0.285 28 L C -0.010 176.901 176.870 0.068 0.000 1.095 28 L CA 0.414 55.288 54.840 0.058 0.000 0.843 28 L CB -0.256 41.809 42.059 0.009 0.000 1.201 28 L HN 0.603 nan 8.230 nan 0.000 0.445 29 D N 1.297 121.784 120.400 0.145 0.000 10.822 29 D HA -0.256 4.382 4.640 -0.003 0.000 0.356 29 D C -0.381 175.902 176.300 -0.028 0.000 3.123 29 D CA 0.445 54.513 54.000 0.113 0.000 2.621 29 D CB -0.214 40.693 40.800 0.178 0.000 1.197 29 D HN 0.688 nan 8.370 nan 0.000 0.942 30 C N 2.254 121.538 119.300 -0.026 0.000 2.945 30 C HA 0.533 4.991 4.460 -0.003 0.000 0.216 30 C C 0.665 175.657 174.990 0.003 0.000 1.319 30 C CA 0.472 59.479 59.018 -0.019 0.000 1.036 30 C CB -0.682 27.045 27.740 -0.022 0.000 1.871 30 C HN 0.676 nan 8.230 nan 0.000 0.660 31 G N 2.192 110.936 108.800 -0.093 0.000 2.562 31 G HA2 0.586 4.544 3.960 -0.003 0.000 0.275 31 G HA3 0.586 4.544 3.960 -0.003 0.000 0.275 31 G C -0.221 174.567 174.900 -0.187 0.000 1.196 31 G CA -0.439 44.599 45.100 -0.104 0.000 0.908 31 G HN 0.840 nan 8.290 nan 0.000 0.524 32 M N -0.771 118.758 119.600 -0.119 0.000 2.528 32 M HA 0.711 5.189 4.480 -0.003 0.000 0.318 32 M C -1.271 174.880 176.300 -0.247 0.000 1.195 32 M CA -0.675 54.521 55.300 -0.173 0.000 1.000 32 M CB 1.626 34.306 32.600 0.132 0.000 1.615 32 M HN 0.204 nan 8.290 nan 0.000 0.469 33 F N 1.275 121.199 119.950 -0.045 0.000 2.389 33 F HA 0.440 4.965 4.527 -0.003 0.000 0.337 33 F C 0.506 176.301 175.800 -0.008 0.000 1.112 33 F CA -0.017 57.959 58.000 -0.040 0.000 1.192 33 F CB 0.942 39.891 39.000 -0.085 0.000 1.185 33 F HN 0.619 nan 8.300 nan 0.000 0.552 34 Q N 0.484 120.395 119.800 0.186 0.000 2.552 34 Q HA 0.605 4.943 4.340 -0.003 0.000 0.289 34 Q C 0.663 176.723 176.000 0.100 0.000 1.097 34 Q CA -0.586 55.296 55.803 0.132 0.000 0.812 34 Q CB 2.097 30.904 28.738 0.115 0.000 1.460 34 Q HN 0.838 nan 8.270 nan 0.000 0.452 35 G N 1.177 110.029 108.800 0.086 0.000 2.660 35 G HA2 -0.398 3.560 3.960 -0.003 0.000 0.321 35 G HA3 -0.398 3.560 3.960 -0.003 0.000 0.321 35 G C 0.480 175.403 174.900 0.038 0.000 1.246 35 G CA 0.872 46.008 45.100 0.060 0.000 1.000 35 G HN 0.529 nan 8.290 nan 0.000 0.550 36 K N 1.704 122.115 120.400 0.018 0.000 2.574 36 K HA 0.146 4.464 4.320 -0.003 0.000 0.193 36 K C 1.949 178.531 176.600 -0.031 0.000 1.035 36 K CA 1.554 57.836 56.287 -0.008 0.000 0.982 36 K CB 0.110 32.599 32.500 -0.018 0.000 0.795 36 K HN 0.518 nan 8.250 nan 0.000 0.491 37 E N -0.753 119.438 120.200 -0.014 0.000 2.572 37 E HA -0.011 4.337 4.350 -0.003 0.000 0.220 37 E C 1.054 177.637 176.600 -0.029 0.000 0.945 37 E CA -0.067 56.289 56.400 -0.073 0.000 1.070 37 E CB 0.352 29.998 29.700 -0.089 0.000 1.090 37 E HN 0.197 nan 8.360 nan 0.000 0.506 38 E N 1.765 121.996 120.200 0.053 0.000 2.253 38 E HA -0.231 4.117 4.350 -0.003 0.000 0.202 38 E C 1.599 178.226 176.600 0.044 0.000 1.014 38 E CA 1.174 57.623 56.400 0.082 0.000 0.823 38 E CB 0.093 29.854 29.700 0.103 0.000 0.736 38 E HN 0.203 nan 8.360 nan 0.000 0.478 39 A N 0.976 123.805 122.820 0.015 0.000 2.070 39 A HA -0.137 4.181 4.320 -0.003 0.000 0.220 39 A C 2.090 179.662 177.584 -0.021 0.000 1.159 39 A CA 0.938 53.000 52.037 0.042 0.000 0.656 39 A CB -0.363 18.625 19.000 -0.021 0.000 0.800 39 A HN 0.157 nan 8.150 nan 0.000 0.453 40 R N 0.014 120.427 120.500 -0.145 0.000 2.152 40 R HA -0.107 4.231 4.340 -0.003 0.000 0.232 40 R C 1.197 177.405 176.300 -0.153 0.000 1.117 40 R CA 1.385 57.345 56.100 -0.234 0.000 0.981 40 R CB -0.601 29.297 30.300 -0.670 0.000 0.870 40 R HN 0.722 nan 8.270 nan 0.000 0.451 41 N N 0.061 118.616 118.700 -0.241 0.000 2.585 41 N HA -0.118 4.620 4.740 -0.003 0.000 0.188 41 N C 0.886 175.895 175.510 -0.835 0.000 1.102 41 N CA 0.446 53.040 53.050 -0.761 0.000 0.920 41 N CB -0.002 37.577 38.487 -1.513 0.000 0.963 41 N HN 0.321 nan 8.380 nan 0.000 0.447 42 H N -0.657 118.230 119.070 -0.306 0.000 2.586 42 H HA 0.361 4.915 4.556 -0.003 0.000 0.273 42 H C 0.239 175.474 175.328 -0.155 0.000 0.997 42 H CA -0.074 55.879 56.048 -0.158 0.000 1.177 42 H CB 0.490 30.206 29.762 -0.076 0.000 1.471 42 H HN 0.138 nan 8.280 nan 0.000 0.538 43 A N 2.352 125.094 122.820 -0.130 0.000 2.320 43 A HA 0.476 4.793 4.320 -0.003 0.000 0.334 43 A C -2.142 175.317 177.584 -0.207 0.000 1.147 43 A CA -1.653 50.307 52.037 -0.129 0.000 0.820 43 A CB 0.934 19.857 19.000 -0.128 0.000 1.218 43 A HN -0.074 nan 8.150 nan 0.000 0.482 44 P HA -0.034 nan 4.420 nan 0.000 0.267 44 P C 0.134 177.297 177.300 -0.229 0.000 1.201 44 P CA 0.254 63.240 63.100 -0.190 0.000 0.775 44 P CB 0.291 31.938 31.700 -0.089 0.000 0.854 45 F N 0.994 120.738 119.950 -0.343 0.000 2.102 45 F HA 0.037 4.562 4.527 -0.003 0.000 0.298 45 F C 2.273 177.747 175.800 -0.543 0.000 1.105 45 F CA 2.555 60.208 58.000 -0.579 0.000 1.239 45 F CB -0.799 37.373 39.000 -1.381 0.000 0.991 45 F HN 0.630 nan 8.300 nan 0.000 0.474 46 G N -1.051 107.519 108.800 -0.383 0.000 2.227 46 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.168 46 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.168 46 G C -0.139 174.562 174.900 -0.332 0.000 1.006 46 G CA -0.204 44.799 45.100 -0.161 0.000 0.684 46 G HN 0.452 nan 8.290 nan 0.000 0.489 47 F N -0.949 118.763 119.950 -0.396 0.000 2.678 47 F HA 0.701 5.226 4.527 -0.003 0.000 0.308 47 F C -0.842 174.849 175.800 -0.182 0.000 1.118 47 F CA -1.754 56.055 58.000 -0.318 0.000 0.959 47 F CB 0.900 39.580 39.000 -0.534 0.000 1.305 47 F HN -0.066 nan 8.300 nan 0.000 0.443 48 D N 4.539 124.995 120.400 0.093 0.000 2.389 48 D HA 0.158 4.796 4.640 -0.003 0.000 0.263 48 D C -1.379 174.976 176.300 0.092 0.000 1.255 48 D CA -2.061 51.967 54.000 0.047 0.000 0.914 48 D CB 1.268 42.099 40.800 0.052 0.000 1.116 48 D HN 0.385 nan 8.370 nan 0.000 0.502 49 P HA -0.105 nan 4.420 nan 0.000 0.226 49 P C 0.759 178.074 177.300 0.024 0.000 1.153 49 P CA 0.735 63.811 63.100 -0.040 0.000 0.777 49 P CB 0.421 32.030 31.700 -0.151 0.000 0.794 50 K N -0.216 120.214 120.400 0.050 0.000 2.305 50 K HA -0.015 4.303 4.320 -0.003 0.000 0.199 50 K C 1.605 178.251 176.600 0.077 0.000 1.047 50 K CA 0.617 56.947 56.287 0.071 0.000 0.976 50 K CB 0.054 32.580 32.500 0.043 0.000 0.765 50 K HN 0.022 nan 8.250 nan 0.000 0.474 51 E N 0.690 120.925 120.200 0.058 0.000 2.502 51 E HA 0.009 4.357 4.350 -0.003 0.000 0.194 51 E C -0.010 176.606 176.600 0.027 0.000 1.062 51 E CA 0.153 56.578 56.400 0.042 0.000 0.867 51 E CB 0.169 29.889 29.700 0.033 0.000 0.888 51 E HN -0.030 nan 8.360 nan 0.000 0.510 52 V N 2.237 122.168 119.914 0.028 0.000 2.686 52 V HA -0.010 4.108 4.120 -0.003 0.000 0.295 52 V C 1.206 177.389 176.094 0.149 0.000 1.055 52 V CA 0.170 62.447 62.300 -0.037 0.000 1.050 52 V CB 1.344 32.980 31.823 -0.312 0.000 0.984 52 V HN 0.058 nan 8.190 nan 0.000 0.482 53 D N 2.387 122.845 120.400 0.097 0.000 2.338 53 D HA 0.376 5.014 4.640 -0.003 0.000 0.208 53 D C 0.438 176.881 176.300 0.238 0.000 0.997 53 D CA 1.095 55.184 54.000 0.148 0.000 0.880 53 D CB 1.180 42.022 40.800 0.071 0.000 0.980 53 D HN 0.664 nan 8.370 nan 0.000 0.509 54 A N 0.185 123.127 122.820 0.203 0.000 2.567 54 A HA 0.497 4.814 4.320 -0.003 0.000 0.291 54 A C -1.613 176.034 177.584 0.104 0.000 1.048 54 A CA -0.589 51.622 52.037 0.290 0.000 0.661 54 A CB 1.365 20.560 19.000 0.324 0.000 1.288 54 A HN 0.047 nan 8.150 nan 0.000 0.424 55 V N -0.537 119.477 119.914 0.167 0.000 2.925 55 V HA 0.919 5.037 4.120 -0.003 0.000 0.311 55 V C -1.843 174.380 176.094 0.214 0.000 1.104 55 V CA -0.813 61.520 62.300 0.054 0.000 0.954 55 V CB 1.582 33.335 31.823 -0.117 0.000 1.022 55 V HN 1.008 nan 8.190 nan 0.000 0.427 56 L N 5.157 126.495 121.223 0.191 0.000 2.346 56 L HA 0.711 5.049 4.340 -0.003 0.000 0.276 56 L C -0.734 176.323 176.870 0.312 0.000 1.006 56 L CA -0.474 54.551 54.840 0.309 0.000 0.817 56 L CB 1.717 43.934 42.059 0.262 0.000 1.272 56 L HN 0.623 nan 8.230 nan 0.000 0.421 57 L N 2.041 123.460 121.223 0.327 0.000 2.313 57 L HA 0.447 4.785 4.340 -0.003 0.000 0.283 57 L C 1.314 178.246 176.870 0.103 0.000 1.013 57 L CA 0.018 54.974 54.840 0.193 0.000 0.816 57 L CB 1.493 43.614 42.059 0.103 0.000 1.236 57 L HN 0.830 nan 8.230 nan 0.000 0.419 58 T N -0.914 113.718 114.554 0.131 0.000 2.985 58 T HA 0.076 4.423 4.350 -0.003 0.000 0.266 58 T C 0.511 175.210 174.700 -0.003 0.000 1.076 58 T CA 0.932 63.042 62.100 0.016 0.000 1.135 58 T CB -0.220 68.757 68.868 0.182 0.000 0.890 58 T HN 0.661 nan 8.240 nan 0.000 0.480 59 H N -2.249 116.722 119.070 -0.165 0.000 2.950 59 H HA 0.644 5.198 4.556 -0.003 0.000 0.307 59 H C 0.559 175.811 175.328 -0.127 0.000 1.403 59 H CA -0.578 55.345 56.048 -0.209 0.000 1.145 59 H CB 1.063 30.686 29.762 -0.232 0.000 1.844 59 H HN 0.012 nan 8.280 nan 0.000 0.515 60 A N 0.044 122.804 122.820 -0.099 0.000 2.209 60 A HA -0.022 4.296 4.320 -0.003 0.000 0.212 60 A C 0.601 178.156 177.584 -0.049 0.000 1.158 60 A CA 0.272 52.245 52.037 -0.107 0.000 0.742 60 A CB -1.324 17.601 19.000 -0.125 0.000 0.790 60 A HN 0.676 nan 8.150 nan 0.000 0.472 61 H N -1.642 117.403 119.070 -0.041 0.000 2.929 61 H HA 0.068 4.622 4.556 -0.003 0.000 0.358 61 H C 1.230 176.575 175.328 0.029 0.000 1.111 61 H CA -0.315 55.747 56.048 0.023 0.000 1.409 61 H CB 0.625 30.464 29.762 0.127 0.000 1.373 61 H HN 0.200 nan 8.280 nan 0.000 0.610 62 L N 2.018 123.396 121.223 0.258 0.000 2.275 62 L HA -0.138 4.200 4.340 -0.003 0.000 0.215 62 L C 1.493 178.454 176.870 0.151 0.000 1.119 62 L CA 1.571 56.517 54.840 0.177 0.000 0.790 62 L CB -0.362 41.803 42.059 0.177 0.000 0.919 62 L HN 0.758 nan 8.230 nan 0.000 0.443 63 D N -3.329 117.174 120.400 0.172 0.000 2.460 63 D HA -0.061 4.577 4.640 -0.003 0.000 0.229 63 D C 0.965 177.325 176.300 0.100 0.000 1.170 63 D CA 0.163 54.239 54.000 0.127 0.000 0.827 63 D CB -0.124 40.761 40.800 0.142 0.000 0.973 63 D HN 0.479 nan 8.370 nan 0.000 0.496 64 H N -1.054 118.001 119.070 -0.024 0.000 3.838 64 H HA 0.131 4.685 4.556 -0.003 0.000 0.255 64 H C 1.107 176.401 175.328 -0.055 0.000 1.074 64 H CA 0.228 56.230 56.048 -0.077 0.000 1.143 64 H CB 1.665 31.244 29.762 -0.305 0.000 1.479 64 H HN 0.036 nan 8.280 nan 0.000 0.644 65 V N -0.524 119.436 119.914 0.077 0.000 3.562 65 V HA 0.133 4.251 4.120 -0.003 0.000 0.270 65 V C 2.425 178.550 176.094 0.051 0.000 1.418 65 V CA 0.976 63.306 62.300 0.050 0.000 1.033 65 V CB 0.604 32.444 31.823 0.028 0.000 0.820 65 V HN 0.370 nan 8.190 nan 0.000 0.441 66 G N 1.024 109.877 108.800 0.088 0.000 2.545 66 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.222 66 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.222 66 G C 1.571 176.596 174.900 0.209 0.000 1.126 66 G CA 1.028 46.222 45.100 0.156 0.000 0.754 66 G HN 0.454 nan 8.290 nan 0.000 0.583 67 R N -0.658 119.950 120.500 0.180 0.000 2.317 67 R HA 0.248 4.586 4.340 -0.003 0.000 0.208 67 R C 2.049 178.497 176.300 0.247 0.000 0.914 67 R CA -0.363 55.908 56.100 0.286 0.000 1.060 67 R CB -0.079 30.374 30.300 0.255 0.000 1.015 67 R HN 0.326 nan 8.270 nan 0.000 0.498 68 L N 2.126 123.409 121.223 0.101 0.000 2.012 68 L HA -0.078 4.260 4.340 -0.003 0.000 0.210 68 L C -1.068 175.905 176.870 0.171 0.000 1.073 68 L CA 2.061 56.975 54.840 0.123 0.000 0.748 68 L CB -0.816 41.308 42.059 0.108 0.000 0.891 68 L HN -0.014 nan 8.230 nan 0.000 0.431 69 P HA -0.196 nan 4.420 nan 0.000 0.219 69 P C 1.406 178.743 177.300 0.061 0.000 1.146 69 P CA 1.473 64.447 63.100 -0.209 0.000 0.808 69 P CB -0.060 31.022 31.700 -1.030 0.000 0.779 70 K N -0.334 120.167 120.400 0.168 0.000 2.062 70 K HA -0.123 4.195 4.320 -0.003 0.000 0.205 70 K C 1.925 178.745 176.600 0.366 0.000 1.051 70 K CA 0.848 57.337 56.287 0.337 0.000 0.941 70 K CB -0.720 32.017 32.500 0.396 0.000 0.719 70 K HN -0.060 nan 8.250 nan 0.000 0.440 71 L N 0.887 122.323 121.223 0.355 0.000 2.013 71 L HA -0.171 4.167 4.340 -0.003 0.000 0.212 71 L C 1.889 178.748 176.870 -0.017 0.000 1.073 71 L CA 1.817 56.682 54.840 0.041 0.000 0.753 71 L CB -0.549 41.337 42.059 -0.288 0.000 0.890 71 L HN 0.171 nan 8.230 nan 0.000 0.432 72 F N -0.646 119.359 119.950 0.092 0.000 2.163 72 F HA -0.119 4.406 4.527 -0.003 0.000 0.297 72 F C 2.723 178.554 175.800 0.052 0.000 1.094 72 F CA 1.554 59.582 58.000 0.047 0.000 1.290 72 F CB -0.500 38.470 39.000 -0.049 0.000 1.017 72 F HN 0.024 nan 8.300 nan 0.000 0.483 73 R N 0.943 121.595 120.500 0.253 0.000 2.139 73 R HA -0.164 4.174 4.340 -0.003 0.000 0.243 73 R C 1.081 177.468 176.300 0.145 0.000 1.145 73 R CA 1.658 57.869 56.100 0.185 0.000 0.976 73 R CB -0.269 30.150 30.300 0.198 0.000 0.866 73 R HN 0.339 nan 8.270 nan 0.000 0.449 74 E N -1.548 118.739 120.200 0.145 0.000 2.419 74 E HA 0.136 4.484 4.350 -0.003 0.000 0.190 74 E C 0.624 177.267 176.600 0.072 0.000 1.040 74 E CA 0.337 56.802 56.400 0.109 0.000 0.900 74 E CB 1.118 30.899 29.700 0.135 0.000 1.054 74 E HN 0.634 nan 8.360 nan 0.000 0.462 75 G N 1.451 110.291 108.800 0.066 0.000 2.697 75 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.200 75 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.200 75 G C 0.002 174.906 174.900 0.007 0.000 1.106 75 G CA -0.389 44.735 45.100 0.040 0.000 0.748 75 G HN 0.383 nan 8.290 nan 0.000 0.503 76 Y N 2.817 123.002 120.300 -0.192 0.000 2.969 76 Y HA 0.295 4.843 4.550 -0.003 0.000 0.339 76 Y C 1.141 176.836 175.900 -0.343 0.000 1.272 76 Y CA 0.819 58.717 58.100 -0.336 0.000 1.577 76 Y CB 0.502 38.605 38.460 -0.594 0.000 1.234 76 Y HN 0.189 nan 8.280 nan 0.000 0.590 77 R N 4.677 124.720 120.500 -0.762 0.000 2.615 77 R HA 0.246 4.584 4.340 -0.003 0.000 0.448 77 R C 0.169 176.177 176.300 -0.487 0.000 1.009 77 R CA 0.220 56.056 56.100 -0.441 0.000 1.111 77 R CB 0.540 30.791 30.300 -0.083 0.000 1.461 77 R HN 0.840 nan 8.270 nan 0.000 0.587 78 G N 1.361 109.271 108.800 -1.483 0.000 2.531 78 G HA2 0.476 4.434 3.960 -0.003 0.000 0.313 78 G HA3 0.476 4.434 3.960 -0.003 0.000 0.313 78 G C -2.476 172.382 174.900 -0.071 0.000 1.238 78 G CA -1.074 43.572 45.100 -0.756 0.000 0.994 78 G HN -0.119 nan 8.290 nan 0.000 0.493 79 P HA 0.313 nan 4.420 nan 0.000 0.274 79 P C -0.878 176.504 177.300 0.137 0.000 1.246 79 P CA -0.263 62.862 63.100 0.043 0.000 0.795 79 P CB 1.637 33.251 31.700 -0.143 0.000 1.006 80 V N 2.158 122.035 119.914 -0.061 0.000 2.509 80 V HA 0.214 4.332 4.120 -0.003 0.000 0.289 80 V C -0.765 175.283 176.094 -0.076 0.000 1.026 80 V CA -0.506 61.845 62.300 0.084 0.000 0.872 80 V CB 0.542 32.502 31.823 0.228 0.000 1.017 80 V HN 0.374 nan 8.190 nan 0.000 0.436 81 Y N 2.709 123.089 120.300 0.133 0.000 2.308 81 Y HA 0.821 5.369 4.550 -0.003 0.000 0.329 81 Y C 0.563 176.598 175.900 0.224 0.000 1.111 81 Y CA -0.190 57.983 58.100 0.121 0.000 1.179 81 Y CB 1.762 40.241 38.460 0.031 0.000 1.201 81 Y HN 0.798 nan 8.280 nan 0.000 0.483 82 A N 0.561 123.590 122.820 0.348 0.000 2.597 82 A HA 0.580 4.898 4.320 -0.003 0.000 0.292 82 A C -0.320 177.323 177.584 0.100 0.000 1.057 82 A CA -0.758 51.424 52.037 0.241 0.000 0.674 82 A CB 0.204 19.240 19.000 0.060 0.000 1.278 82 A HN 0.726 nan 8.150 nan 0.000 0.416 83 T N -0.796 113.677 114.554 -0.135 0.000 2.795 83 T HA 0.277 4.625 4.350 -0.003 0.000 0.314 83 T C 1.216 175.808 174.700 -0.180 0.000 1.069 83 T CA 0.530 62.498 62.100 -0.219 0.000 1.071 83 T CB 0.456 69.011 68.868 -0.521 0.000 0.988 83 T HN 0.886 nan 8.240 nan 0.000 0.543 84 R N 1.545 121.997 120.500 -0.081 0.000 2.080 84 R HA -0.059 4.279 4.340 -0.003 0.000 0.236 84 R C 2.616 178.798 176.300 -0.196 0.000 1.137 84 R CA 2.233 58.309 56.100 -0.040 0.000 0.943 84 R CB -1.487 28.895 30.300 0.138 0.000 0.846 84 R HN 0.866 nan 8.270 nan 0.000 0.431 85 A N -0.674 121.821 122.820 -0.542 0.000 1.873 85 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 85 A C 2.315 179.655 177.584 -0.406 0.000 1.193 85 A CA 2.429 54.085 52.037 -0.634 0.000 0.629 85 A CB -1.367 16.845 19.000 -1.314 0.000 0.826 85 A HN 0.519 nan 8.150 nan 0.000 0.447 86 T N -0.189 114.114 114.554 -0.419 0.000 2.699 86 T HA -0.157 4.191 4.350 -0.003 0.000 0.268 86 T C 1.853 176.454 174.700 -0.164 0.000 1.036 86 T CA 1.744 63.685 62.100 -0.265 0.000 1.147 86 T CB -0.529 68.190 68.868 -0.249 0.000 0.862 86 T HN 0.200 nan 8.240 nan 0.000 0.446 87 V N 1.279 121.108 119.914 -0.141 0.000 2.407 87 V HA -0.100 4.018 4.120 -0.003 0.000 0.248 87 V C 2.435 178.486 176.094 -0.071 0.000 1.055 87 V CA 1.408 63.659 62.300 -0.082 0.000 1.049 87 V CB -0.684 31.103 31.823 -0.059 0.000 0.662 87 V HN 0.446 nan 8.190 nan 0.000 0.455 88 L N -0.965 120.207 121.223 -0.084 0.000 2.044 88 L HA -0.092 4.246 4.340 -0.003 0.000 0.205 88 L C 2.413 179.258 176.870 -0.041 0.000 1.075 88 L CA 1.317 56.127 54.840 -0.051 0.000 0.747 88 L CB -0.483 41.552 42.059 -0.040 0.000 0.903 88 L HN 0.270 nan 8.230 nan 0.000 0.435 89 L N -0.740 120.442 121.223 -0.069 0.000 2.083 89 L HA -0.227 4.111 4.340 -0.003 0.000 0.209 89 L C 2.618 179.469 176.870 -0.033 0.000 1.083 89 L CA 1.194 56.007 54.840 -0.045 0.000 0.752 89 L CB -0.274 41.734 42.059 -0.086 0.000 0.899 89 L HN 0.328 nan 8.230 nan 0.000 0.433 90 M N -0.551 119.019 119.600 -0.050 0.000 2.446 90 M HA -0.235 4.243 4.480 -0.003 0.000 0.263 90 M C 1.999 178.287 176.300 -0.020 0.000 1.066 90 M CA 1.480 56.760 55.300 -0.033 0.000 1.087 90 M CB 0.013 32.586 32.600 -0.044 0.000 1.406 90 M HN 0.243 nan 8.290 nan 0.000 0.459 91 E N 0.218 120.407 120.200 -0.019 0.000 2.170 91 E HA -0.107 4.240 4.350 -0.003 0.000 0.191 91 E C 1.685 178.289 176.600 0.006 0.000 0.981 91 E CA 0.729 57.122 56.400 -0.011 0.000 0.830 91 E CB 0.139 29.832 29.700 -0.012 0.000 0.775 91 E HN 0.570 nan 8.360 nan 0.000 0.470 92 I N -0.012 120.567 120.570 0.014 0.000 2.130 92 I HA -0.225 3.943 4.170 -0.003 0.000 0.234 92 I C 2.299 178.440 176.117 0.041 0.000 1.067 92 I CA 0.480 61.797 61.300 0.028 0.000 1.339 92 I CB -0.433 37.587 38.000 0.033 0.000 1.073 92 I HN -0.020 nan 8.210 nan 0.000 0.405 93 V N 1.171 121.113 119.914 0.045 0.000 2.280 93 V HA -0.345 3.773 4.120 -0.003 0.000 0.258 93 V C 2.460 178.601 176.094 0.079 0.000 1.081 93 V CA 2.101 64.443 62.300 0.070 0.000 1.070 93 V CB -0.659 31.204 31.823 0.066 0.000 0.666 93 V HN 0.315 nan 8.190 nan 0.000 0.450 94 L N -0.800 120.456 121.223 0.055 0.000 2.072 94 L HA -0.050 4.288 4.340 -0.003 0.000 0.205 94 L C 2.513 179.439 176.870 0.094 0.000 1.079 94 L CA 1.636 56.516 54.840 0.066 0.000 0.752 94 L CB -0.907 41.148 42.059 -0.006 0.000 0.906 94 L HN 0.266 nan 8.230 nan 0.000 0.436 95 E N -0.212 120.023 120.200 0.059 0.000 2.058 95 E HA -0.268 4.080 4.350 -0.003 0.000 0.194 95 E C 1.843 178.479 176.600 0.060 0.000 0.997 95 E CA 1.418 57.852 56.400 0.056 0.000 0.801 95 E CB -0.476 29.244 29.700 0.033 0.000 0.746 95 E HN 0.534 nan 8.360 nan 0.000 0.450 96 D N 0.517 120.953 120.400 0.061 0.000 2.078 96 D HA -0.136 4.502 4.640 -0.003 0.000 0.193 96 D C 1.798 178.138 176.300 0.067 0.000 0.990 96 D CA 1.719 55.754 54.000 0.058 0.000 0.827 96 D CB -0.002 40.837 40.800 0.065 0.000 0.975 96 D HN 0.064 nan 8.370 nan 0.000 0.451 97 A N 1.315 124.194 122.820 0.099 0.000 2.084 97 A HA -0.152 4.166 4.320 -0.003 0.000 0.221 97 A C 2.313 179.931 177.584 0.055 0.000 1.161 97 A CA 0.965 53.069 52.037 0.111 0.000 0.653 97 A CB -0.653 18.460 19.000 0.188 0.000 0.802 97 A HN 0.467 nan 8.150 nan 0.000 0.457 98 L N -0.694 120.572 121.223 0.071 0.000 2.162 98 L HA -0.037 4.301 4.340 -0.003 0.000 0.205 98 L C 2.118 178.955 176.870 -0.055 0.000 1.086 98 L CA 2.363 57.196 54.840 -0.012 0.000 0.778 98 L CB -0.802 41.313 42.059 0.094 0.000 0.928 98 L HN 0.538 nan 8.230 nan 0.000 0.446 99 K N -0.131 120.264 120.400 -0.009 0.000 1.975 99 K HA -0.060 4.258 4.320 -0.003 0.000 0.210 99 K C 0.590 177.180 176.600 -0.017 0.000 1.041 99 K CA 1.151 57.431 56.287 -0.011 0.000 0.942 99 K CB 0.071 32.575 32.500 0.006 0.000 0.729 99 K HN 0.206 nan 8.250 nan 0.000 0.439 100 V N 3.021 122.935 119.914 0.001 0.000 2.174 100 V HA 0.230 4.348 4.120 -0.003 0.000 0.259 100 V C -0.254 175.844 176.094 0.006 0.000 1.261 100 V CA -0.107 62.197 62.300 0.006 0.000 1.137 100 V CB 0.037 31.874 31.823 0.023 0.000 1.290 100 V HN 0.331 nan 8.190 nan 0.000 0.486 101 M N 2.291 121.877 119.600 -0.024 0.000 2.093 101 M HA 0.397 4.875 4.480 -0.003 0.000 0.297 101 M C 0.660 176.953 176.300 -0.012 0.000 0.938 101 M CA -0.485 54.798 55.300 -0.029 0.000 0.920 101 M CB 1.233 33.752 32.600 -0.135 0.000 1.517 101 M HN 0.407 nan 8.290 nan 0.000 0.427 102 D N 2.809 123.228 120.400 0.031 0.000 2.421 102 D HA -0.184 4.454 4.640 -0.003 0.000 0.195 102 D C -0.211 176.117 176.300 0.046 0.000 1.022 102 D CA 1.864 55.889 54.000 0.042 0.000 0.871 102 D CB 0.181 41.021 40.800 0.066 0.000 1.026 102 D HN 0.610 nan 8.370 nan 0.000 0.462 103 E N 1.080 121.342 120.200 0.103 0.000 2.145 103 E HA 0.317 4.665 4.350 -0.003 0.000 0.270 103 E C -2.251 174.443 176.600 0.156 0.000 0.906 103 E CA -1.943 54.553 56.400 0.160 0.000 0.761 103 E CB 2.188 32.062 29.700 0.289 0.000 1.116 103 E HN 0.187 nan 8.360 nan 0.000 0.408 104 P HA 0.185 nan 4.420 nan 0.000 0.287 104 P C -0.302 176.980 177.300 -0.030 0.000 1.294 104 P CA -0.388 62.590 63.100 -0.203 0.000 0.776 104 P CB 0.004 31.575 31.700 -0.216 0.000 0.889 105 F N 2.483 122.292 119.950 -0.236 0.000 2.683 105 F HA 0.508 5.032 4.527 -0.003 0.000 0.306 105 F C -0.422 175.400 175.800 0.036 0.000 1.102 105 F CA -1.236 56.670 58.000 -0.156 0.000 1.244 105 F CB -0.151 38.510 39.000 -0.565 0.000 1.029 105 F HN 0.072 nan 8.300 nan 0.000 0.545 106 F N -1.228 118.555 119.950 -0.279 0.000 2.672 106 F HA 0.835 5.360 4.527 -0.003 0.000 0.311 106 F C -0.068 175.644 175.800 -0.145 0.000 1.113 106 F CA -1.774 56.124 58.000 -0.170 0.000 0.996 106 F CB 0.512 39.380 39.000 -0.219 0.000 1.286 106 F HN 0.083 nan 8.300 nan 0.000 0.441 107 G N 0.958 109.866 108.800 0.180 0.000 2.510 107 G HA2 0.573 4.531 3.960 -0.003 0.000 0.280 107 G HA3 0.573 4.531 3.960 -0.003 0.000 0.280 107 G C -2.250 172.755 174.900 0.175 0.000 1.386 107 G CA -1.341 43.813 45.100 0.090 0.000 1.047 107 G HN 0.522 nan 8.290 nan 0.000 0.527 108 P HA 0.030 nan 4.420 nan 0.000 0.222 108 P C 0.895 178.228 177.300 0.055 0.000 1.157 108 P CA 1.009 64.155 63.100 0.077 0.000 0.816 108 P CB 0.358 32.079 31.700 0.036 0.000 0.813 109 E N 0.568 120.796 120.200 0.048 0.000 2.153 109 E HA -0.153 4.195 4.350 -0.003 0.000 0.194 109 E C 1.719 178.331 176.600 0.020 0.000 0.988 109 E CA 1.110 57.527 56.400 0.029 0.000 0.811 109 E CB -1.206 28.515 29.700 0.035 0.000 0.746 109 E HN 0.282 nan 8.360 nan 0.000 0.466 110 D N 0.310 120.744 120.400 0.057 0.000 2.144 110 D HA -0.070 4.568 4.640 -0.003 0.000 0.200 110 D C 1.921 178.177 176.300 -0.072 0.000 0.978 110 D CA 0.925 54.950 54.000 0.041 0.000 0.833 110 D CB 0.087 40.968 40.800 0.135 0.000 0.961 110 D HN 0.101 nan 8.370 nan 0.000 0.470 111 V N 1.137 121.028 119.914 -0.039 0.000 2.548 111 V HA -0.163 3.955 4.120 -0.003 0.000 0.249 111 V C 2.424 178.439 176.094 -0.131 0.000 1.055 111 V CA 1.349 63.585 62.300 -0.108 0.000 1.065 111 V CB -0.353 31.468 31.823 -0.003 0.000 0.681 111 V HN 0.177 nan 8.190 nan 0.000 0.462 112 E N 0.410 120.558 120.200 -0.087 0.000 2.028 112 E HA -0.283 4.065 4.350 -0.003 0.000 0.191 112 E C 2.193 178.704 176.600 -0.149 0.000 0.988 112 E CA 1.485 57.832 56.400 -0.088 0.000 0.799 112 E CB -0.024 29.649 29.700 -0.044 0.000 0.755 112 E HN 0.567 nan 8.360 nan 0.000 0.447 113 E N 0.688 120.780 120.200 -0.180 0.000 2.033 113 E HA -0.236 4.112 4.350 -0.003 0.000 0.199 113 E C 1.780 177.978 176.600 -0.669 0.000 1.011 113 E CA 1.900 58.134 56.400 -0.277 0.000 0.815 113 E CB -0.505 29.057 29.700 -0.231 0.000 0.755 113 E HN 0.365 nan 8.360 nan 0.000 0.451 114 A N 0.408 122.639 122.820 -0.983 0.000 1.865 114 A HA -0.185 4.133 4.320 -0.003 0.000 0.217 114 A C 2.413 179.667 177.584 -0.550 0.000 1.191 114 A CA 1.795 53.022 52.037 -1.350 0.000 0.623 114 A CB -0.990 17.596 19.000 -0.689 0.000 0.826 114 A HN 0.355 nan 8.150 nan 0.000 0.444 115 L N -0.606 120.437 121.223 -0.300 0.000 2.187 115 L HA -0.147 4.191 4.340 -0.003 0.000 0.213 115 L C 2.535 179.341 176.870 -0.106 0.000 1.100 115 L CA 0.881 55.630 54.840 -0.151 0.000 0.765 115 L CB -0.611 41.384 42.059 -0.106 0.000 0.904 115 L HN 0.527 nan 8.230 nan 0.000 0.437 116 G N -2.130 106.611 108.800 -0.099 0.000 2.848 116 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.208 116 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.208 116 G C 0.813 175.693 174.900 -0.034 0.000 1.152 116 G CA 0.106 45.182 45.100 -0.040 0.000 0.789 116 G HN 0.424 nan 8.290 nan 0.000 0.531 117 H N -0.938 118.027 119.070 -0.177 0.000 2.755 117 H HA 0.352 4.906 4.556 -0.003 0.000 0.273 117 H C 0.750 176.032 175.328 -0.078 0.000 1.055 117 H CA -0.660 55.340 56.048 -0.080 0.000 1.191 117 H CB 0.325 30.130 29.762 0.072 0.000 1.536 117 H HN 0.128 nan 8.280 nan 0.000 0.529 118 L N 1.751 122.977 121.223 0.005 0.000 2.455 118 L HA 0.194 4.532 4.340 -0.003 0.000 0.272 118 L C 0.260 177.072 176.870 -0.097 0.000 1.174 118 L CA 0.498 55.317 54.840 -0.036 0.000 0.869 118 L CB 0.504 42.545 42.059 -0.030 0.000 1.130 118 L HN 0.110 nan 8.230 nan 0.000 0.474 119 R N 4.471 124.876 120.500 -0.158 0.000 2.575 119 R HA 0.420 4.758 4.340 -0.003 0.000 0.293 119 R C -2.511 173.767 176.300 -0.036 0.000 0.983 119 R CA -1.812 54.195 56.100 -0.155 0.000 0.887 119 R CB 2.281 32.380 30.300 -0.334 0.000 1.184 119 R HN 0.354 nan 8.270 nan 0.000 0.445 120 P HA 0.116 nan 4.420 nan 0.000 0.272 120 P C -1.034 176.349 177.300 0.138 0.000 1.223 120 P CA -0.357 62.783 63.100 0.067 0.000 0.784 120 P CB 1.076 32.798 31.700 0.036 0.000 0.923 121 L N 1.502 122.817 121.223 0.154 0.000 2.676 121 L HA 0.344 4.682 4.340 -0.003 0.000 0.262 121 L C -0.553 176.392 176.870 0.125 0.000 0.965 121 L CA -0.244 54.671 54.840 0.126 0.000 0.920 121 L CB 1.313 43.438 42.059 0.109 0.000 1.260 121 L HN 0.185 nan 8.230 nan 0.000 0.422 122 E N 2.404 122.616 120.200 0.019 0.000 2.330 122 E HA 0.297 4.645 4.350 -0.003 0.000 0.256 122 E C -0.926 175.644 176.600 -0.050 0.000 1.146 122 E CA -0.543 55.815 56.400 -0.070 0.000 0.945 122 E CB 0.400 30.068 29.700 -0.054 0.000 1.182 122 E HN 0.427 nan 8.360 nan 0.000 0.480 123 Y N 0.020 120.353 120.300 0.055 0.000 2.717 123 Y HA 0.209 4.757 4.550 -0.003 0.000 0.330 123 Y C 1.758 177.599 175.900 -0.098 0.000 1.217 123 Y CA 1.333 59.416 58.100 -0.027 0.000 1.506 123 Y CB -0.092 38.341 38.460 -0.046 0.000 1.268 123 Y HN 0.770 nan 8.280 nan 0.000 0.561 124 G N 1.614 110.386 108.800 -0.048 0.000 2.267 124 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.257 124 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.257 124 G C 0.084 174.825 174.900 -0.265 0.000 0.998 124 G CA 0.088 45.093 45.100 -0.159 0.000 0.620 124 G HN 0.594 nan 8.290 nan 0.000 0.529 125 E N -0.335 119.732 120.200 -0.223 0.000 2.338 125 E HA 0.402 4.750 4.350 -0.003 0.000 0.272 125 E C -0.391 175.996 176.600 -0.355 0.000 1.029 125 E CA -0.602 55.699 56.400 -0.165 0.000 0.872 125 E CB 0.538 30.188 29.700 -0.083 0.000 1.015 125 E HN 0.384 nan 8.360 nan 0.000 0.417 126 W N 3.134 124.387 121.300 -0.078 0.000 2.417 126 W HA 0.341 4.999 4.660 -0.003 0.000 0.317 126 W C -0.407 176.026 176.519 -0.145 0.000 1.121 126 W CA -0.575 56.702 57.345 -0.113 0.000 1.208 126 W CB 0.626 30.039 29.460 -0.079 0.000 1.253 126 W HN 0.330 nan 8.180 nan 0.000 0.533 127 L N 3.779 124.993 121.223 -0.015 0.000 2.334 127 L HA 0.635 4.973 4.340 -0.003 0.000 0.276 127 L C -0.662 176.178 176.870 -0.051 0.000 1.014 127 L CA -1.212 53.541 54.840 -0.145 0.000 0.815 127 L CB 1.422 43.217 42.059 -0.440 0.000 1.268 127 L HN 0.451 nan 8.230 nan 0.000 0.428 128 R N 5.087 125.555 120.500 -0.054 0.000 2.483 128 R HA 0.622 4.960 4.340 -0.003 0.000 0.303 128 R C -1.888 174.393 176.300 -0.032 0.000 0.987 128 R CA -0.589 55.497 56.100 -0.023 0.000 0.881 128 R CB 1.109 31.409 30.300 -0.001 0.000 1.177 128 R HN 0.714 nan 8.270 nan 0.000 0.451 129 L N 4.268 125.473 121.223 -0.031 0.000 2.343 129 L HA 0.464 4.802 4.340 -0.003 0.000 0.278 129 L C 1.090 177.954 176.870 -0.009 0.000 0.996 129 L CA -0.519 54.312 54.840 -0.015 0.000 0.831 129 L CB 1.712 43.760 42.059 -0.019 0.000 1.232 129 L HN 0.983 nan 8.230 nan 0.000 0.413 130 G N 3.179 111.977 108.800 -0.003 0.000 2.660 130 G HA2 -0.386 3.572 3.960 -0.003 0.000 0.321 130 G HA3 -0.386 3.572 3.960 -0.003 0.000 0.321 130 G C 0.598 175.492 174.900 -0.011 0.000 1.246 130 G CA 0.553 45.650 45.100 -0.005 0.000 1.000 130 G HN 0.918 nan 8.290 nan 0.000 0.550 131 A N -0.668 122.145 122.820 -0.012 0.000 2.507 131 A HA 0.702 5.020 4.320 -0.003 0.000 0.270 131 A C 0.367 177.941 177.584 -0.016 0.000 1.318 131 A CA 0.834 52.861 52.037 -0.017 0.000 0.924 131 A CB -0.032 18.957 19.000 -0.017 0.000 1.061 131 A HN 1.341 nan 8.150 nan 0.000 0.516 132 L N -0.200 121.017 121.223 -0.011 0.000 2.334 132 L HA 0.695 5.033 4.340 -0.003 0.000 0.273 132 L C -0.536 176.342 176.870 0.012 0.000 1.013 132 L CA 0.098 54.937 54.840 -0.001 0.000 0.816 132 L CB 2.258 44.314 42.059 -0.005 0.000 1.278 132 L HN 0.014 nan 8.230 nan 0.000 0.431 133 S N 4.851 120.582 115.700 0.053 0.000 2.561 133 S HA 0.758 5.226 4.470 -0.003 0.000 0.303 133 S C -0.953 173.803 174.600 0.260 0.000 1.110 133 S CA -0.533 57.756 58.200 0.148 0.000 1.034 133 S CB 1.138 64.390 63.200 0.086 0.000 1.010 133 S HN 0.475 nan 8.310 nan 0.000 0.482 134 L N 2.015 123.345 121.223 0.178 0.000 2.341 134 L HA 1.014 5.352 4.340 -0.003 0.000 0.267 134 L C -0.274 176.389 176.870 -0.344 0.000 1.009 134 L CA -0.871 53.948 54.840 -0.034 0.000 0.819 134 L CB 1.927 43.879 42.059 -0.178 0.000 1.323 134 L HN 0.747 nan 8.230 nan 0.000 0.425 135 A N 1.011 123.481 122.820 -0.582 0.000 2.589 135 A HA 0.776 5.094 4.320 -0.003 0.000 0.296 135 A C -1.489 175.768 177.584 -0.544 0.000 1.062 135 A CA -0.439 51.064 52.037 -0.890 0.000 0.686 135 A CB 1.097 19.034 19.000 -1.771 0.000 1.282 135 A HN 0.352 nan 8.150 nan 0.000 0.404 136 F N 0.752 120.461 119.950 -0.401 0.000 2.370 136 F HA 0.687 5.212 4.527 -0.003 0.000 0.319 136 F C 1.198 176.731 175.800 -0.446 0.000 1.129 136 F CA -0.062 57.740 58.000 -0.329 0.000 1.109 136 F CB 1.706 40.597 39.000 -0.182 0.000 1.262 136 F HN 0.785 nan 8.300 nan 0.000 0.534 137 G N 0.170 108.623 108.800 -0.579 0.000 2.642 137 G HA2 0.456 4.414 3.960 -0.003 0.000 0.293 137 G HA3 0.456 4.414 3.960 -0.003 0.000 0.293 137 G C -1.735 172.823 174.900 -0.570 0.000 1.341 137 G CA -0.728 43.754 45.100 -1.031 0.000 0.916 137 G HN 0.402 nan 8.290 nan 0.000 0.474 138 Q N 0.146 119.733 119.800 -0.355 0.000 2.281 138 Q HA 0.535 4.873 4.340 -0.003 0.000 0.267 138 Q C 0.739 176.776 176.000 0.062 0.000 1.053 138 Q CA 0.613 56.181 55.803 -0.393 0.000 0.905 138 Q CB 1.168 29.669 28.738 -0.395 0.000 1.195 138 Q HN 0.630 nan 8.270 nan 0.000 0.398 139 A N 3.591 126.409 122.820 -0.003 0.000 2.252 139 A HA 0.371 4.689 4.320 -0.003 0.000 0.213 139 A C 1.233 178.752 177.584 -0.109 0.000 1.188 139 A CA 0.340 52.374 52.037 -0.006 0.000 0.863 139 A CB -0.452 18.513 19.000 -0.060 0.000 0.893 139 A HN 1.172 nan 8.150 nan 0.000 0.495 140 G N -0.224 108.507 108.800 -0.114 0.000 2.424 140 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.294 140 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.294 140 G C 0.440 175.271 174.900 -0.115 0.000 0.939 140 G CA 1.405 46.431 45.100 -0.122 0.000 1.143 140 G HN 0.896 nan 8.290 nan 0.000 0.507 141 H N -0.856 118.049 119.070 -0.276 0.000 2.657 141 H HA 0.599 5.153 4.556 -0.003 0.000 0.262 141 H C 0.754 175.894 175.328 -0.313 0.000 0.965 141 H CA 0.584 56.430 56.048 -0.336 0.000 1.184 141 H CB 0.516 29.988 29.762 -0.482 0.000 1.443 141 H HN 0.362 nan 8.280 nan 0.000 0.462 142 L N 1.130 122.120 121.223 -0.387 0.000 2.506 142 L HA 0.390 4.728 4.340 -0.003 0.000 0.257 142 L C -2.616 174.039 176.870 -0.357 0.000 0.964 142 L CA -2.352 52.240 54.840 -0.414 0.000 0.836 142 L CB 2.751 44.534 42.059 -0.460 0.000 1.384 142 L HN 0.004 nan 8.230 nan 0.000 0.410 143 P HA 0.055 nan 4.420 nan 0.000 0.255 143 P C 0.520 177.472 177.300 -0.579 0.000 1.173 143 P CA 1.252 63.997 63.100 -0.590 0.000 0.780 143 P CB 0.337 31.550 31.700 -0.812 0.000 0.758 144 G N 2.249 110.749 108.800 -0.499 0.000 2.175 144 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.244 144 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.244 144 G C 0.330 175.027 174.900 -0.337 0.000 0.982 144 G CA 0.113 44.872 45.100 -0.569 0.000 0.641 144 G HN 0.725 nan 8.290 nan 0.000 0.527 145 S N -0.133 115.438 115.700 -0.214 0.000 2.562 145 S HA 0.802 5.270 4.470 -0.003 0.000 0.281 145 S C 0.278 174.814 174.600 -0.107 0.000 1.333 145 S CA 0.893 58.981 58.200 -0.186 0.000 1.052 145 S CB 2.103 65.168 63.200 -0.226 0.000 0.884 145 S HN 2.076 nan 8.310 nan 0.000 0.506 146 A N 1.854 124.555 122.820 -0.198 0.000 2.609 146 A HA 0.757 5.075 4.320 -0.003 0.000 0.291 146 A C -0.723 176.812 177.584 -0.082 0.000 1.096 146 A CA -1.140 50.803 52.037 -0.157 0.000 0.684 146 A CB 0.820 19.567 19.000 -0.422 0.000 1.282 146 A HN 1.231 nan 8.150 nan 0.000 0.412 147 F N -0.263 119.695 119.950 0.014 0.000 2.483 147 F HA 0.838 5.363 4.527 -0.003 0.000 0.329 147 F C -0.432 175.504 175.800 0.226 0.000 1.064 147 F CA -1.277 56.744 58.000 0.034 0.000 0.986 147 F CB 1.044 40.135 39.000 0.151 0.000 1.218 147 F HN 0.276 nan 8.300 nan 0.000 0.484 148 V N 2.536 122.694 119.914 0.407 0.000 2.483 148 V HA 0.525 4.643 4.120 -0.003 0.000 0.295 148 V C -0.446 175.846 176.094 0.330 0.000 1.035 148 V CA -0.858 61.649 62.300 0.345 0.000 0.896 148 V CB 1.476 33.550 31.823 0.418 0.000 0.986 148 V HN 0.743 nan 8.190 nan 0.000 0.447 149 V N 3.743 123.748 119.914 0.153 0.000 2.448 149 V HA 0.825 4.943 4.120 -0.003 0.000 0.295 149 V C 0.191 176.365 176.094 0.134 0.000 1.025 149 V CA -0.409 61.998 62.300 0.179 0.000 0.859 149 V CB 1.577 33.491 31.823 0.152 0.000 0.988 149 V HN 1.011 nan 8.190 nan 0.000 0.431 150 A N 4.535 127.451 122.820 0.160 0.000 2.343 150 A HA 0.824 5.142 4.320 -0.003 0.000 0.308 150 A C -0.798 176.865 177.584 0.132 0.000 1.092 150 A CA -0.571 51.545 52.037 0.133 0.000 0.751 150 A CB 1.785 20.838 19.000 0.089 0.000 1.203 150 A HN 0.634 nan 8.150 nan 0.000 0.452 151 Q N 1.748 121.629 119.800 0.135 0.000 2.304 151 Q HA 0.651 4.989 4.340 -0.003 0.000 0.270 151 Q C -0.720 175.300 176.000 0.033 0.000 1.035 151 Q CA -0.166 55.684 55.803 0.079 0.000 0.781 151 Q CB 2.067 30.850 28.738 0.074 0.000 1.261 151 Q HN 1.489 nan 8.270 nan 0.000 0.444 152 G N 1.728 110.535 108.800 0.012 0.000 2.489 152 G HA2 0.302 4.260 3.960 -0.003 0.000 0.291 152 G HA3 0.302 4.260 3.960 -0.003 0.000 0.291 152 G C -1.030 173.865 174.900 -0.008 0.000 1.487 152 G CA -0.369 44.729 45.100 -0.004 0.000 0.795 152 G HN 0.654 nan 8.290 nan 0.000 0.513 153 E N -1.173 119.019 120.200 -0.014 0.000 2.660 153 E HA -0.266 4.082 4.350 -0.003 0.000 0.260 153 E C 1.474 178.065 176.600 -0.014 0.000 1.122 153 E CA 1.440 57.831 56.400 -0.014 0.000 0.755 153 E CB -1.266 28.427 29.700 -0.010 0.000 1.345 153 E HN 2.456 nan 8.360 nan 0.000 0.421 154 G N -0.282 108.508 108.800 -0.018 0.000 2.168 154 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.263 154 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.263 154 G C 0.135 175.028 174.900 -0.012 0.000 0.977 154 G CA 0.747 45.837 45.100 -0.018 0.000 0.659 154 G HN 0.155 nan 8.290 nan 0.000 0.533 155 R N -0.285 120.211 120.500 -0.006 0.000 2.803 155 R HA 0.742 5.080 4.340 -0.003 0.000 0.276 155 R C -0.801 175.507 176.300 0.013 0.000 0.978 155 R CA -0.449 55.651 56.100 0.001 0.000 0.939 155 R CB 1.469 31.769 30.300 -0.001 0.000 1.179 155 R HN 0.105 nan 8.270 nan 0.000 0.472 156 T N 2.447 117.013 114.554 0.019 0.000 2.841 156 T HA 0.453 4.801 4.350 -0.003 0.000 0.285 156 T C -0.900 173.826 174.700 0.044 0.000 0.991 156 T CA -0.563 61.562 62.100 0.041 0.000 0.966 156 T CB 1.138 70.031 68.868 0.042 0.000 0.962 156 T HN 0.349 nan 8.240 nan 0.000 0.438 157 L N 4.649 125.912 121.223 0.067 0.000 2.346 157 L HA 0.899 5.237 4.340 -0.003 0.000 0.274 157 L C -1.405 175.542 176.870 0.128 0.000 1.007 157 L CA -0.564 54.322 54.840 0.076 0.000 0.818 157 L CB 1.720 43.817 42.059 0.063 0.000 1.284 157 L HN 0.414 nan 8.230 nan 0.000 0.424 158 V N 5.074 125.073 119.914 0.143 0.000 2.487 158 V HA 0.368 4.486 4.120 -0.003 0.000 0.298 158 V C -1.249 175.033 176.094 0.313 0.000 1.028 158 V CA -0.468 61.967 62.300 0.225 0.000 0.860 158 V CB 1.469 33.361 31.823 0.115 0.000 0.991 158 V HN 0.754 nan 8.190 nan 0.000 0.427 159 Y N 3.895 124.349 120.300 0.257 0.000 2.345 159 Y HA 0.320 4.868 4.550 -0.003 0.000 0.331 159 Y C 1.526 177.634 175.900 0.347 0.000 0.959 159 Y CA -0.214 58.020 58.100 0.223 0.000 1.204 159 Y CB 2.015 40.580 38.460 0.175 0.000 1.135 159 Y HN 0.788 nan 8.280 nan 0.000 0.477 160 S N 3.888 119.623 115.700 0.059 0.000 2.400 160 S HA 0.041 4.509 4.470 -0.003 0.000 0.232 160 S C 1.411 175.747 174.600 -0.439 0.000 1.025 160 S CA 0.960 59.074 58.200 -0.143 0.000 0.993 160 S CB -0.878 62.161 63.200 -0.269 0.000 0.808 160 S HN 1.499 nan 8.310 nan 0.000 0.478 161 G N 1.736 109.975 108.800 -0.935 0.000 2.556 161 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.283 161 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.283 161 G C -1.010 173.671 174.900 -0.365 0.000 1.177 161 G CA 0.380 45.128 45.100 -0.586 0.000 0.978 161 G HN 0.561 nan 8.290 nan 0.000 0.554 162 D N 1.045 121.175 120.400 -0.450 0.000 2.471 162 D HA 0.573 5.211 4.640 -0.003 0.000 0.245 162 D C 0.667 176.578 176.300 -0.648 0.000 1.116 162 D CA -0.614 53.003 54.000 -0.638 0.000 0.853 162 D CB 1.142 41.320 40.800 -1.036 0.000 1.123 162 D HN 0.394 nan 8.370 nan 0.000 0.540 163 L N 1.288 122.174 121.223 -0.562 0.000 2.473 163 L HA 0.469 4.807 4.340 -0.003 0.000 0.268 163 L C 1.314 177.974 176.870 -0.349 0.000 1.215 163 L CA 0.185 54.705 54.840 -0.535 0.000 0.823 163 L CB 0.462 42.116 42.059 -0.674 0.000 1.099 163 L HN 0.368 nan 8.230 nan 0.000 0.483 164 G N 0.341 108.998 108.800 -0.239 0.000 2.454 164 G HA2 0.206 4.164 3.960 -0.003 0.000 0.329 164 G HA3 0.206 4.164 3.960 -0.003 0.000 0.329 164 G C -0.181 174.660 174.900 -0.097 0.000 1.177 164 G CA -0.659 44.373 45.100 -0.113 0.000 0.951 164 G HN 0.728 nan 8.290 nan 0.000 0.485 165 N N 0.013 118.672 118.700 -0.069 0.000 2.498 165 N HA 0.002 4.740 4.740 -0.003 0.000 0.277 165 N C 2.009 177.462 175.510 -0.095 0.000 1.208 165 N CA -0.303 52.713 53.050 -0.056 0.000 1.029 165 N CB 0.266 38.700 38.487 -0.089 0.000 1.403 165 N HN 0.596 nan 8.380 nan 0.000 0.500 166 R N 2.151 122.608 120.500 -0.072 0.000 2.276 166 R HA -0.187 4.151 4.340 -0.003 0.000 0.243 166 R C 0.312 176.557 176.300 -0.091 0.000 1.161 166 R CA 1.589 57.646 56.100 -0.072 0.000 1.007 166 R CB -0.057 30.222 30.300 -0.035 0.000 0.867 166 R HN 0.529 nan 8.270 nan 0.000 0.472 167 E N 0.510 120.651 120.200 -0.099 0.000 2.320 167 E HA 0.083 4.431 4.350 -0.003 0.000 0.189 167 E C -0.494 175.892 176.600 -0.357 0.000 1.100 167 E CA 0.005 56.336 56.400 -0.115 0.000 1.009 167 E CB 0.323 30.018 29.700 -0.009 0.000 1.145 167 E HN 0.343 nan 8.360 nan 0.000 0.454 168 K N 0.038 120.179 120.400 -0.432 0.000 2.258 168 K HA 0.198 4.516 4.320 -0.003 0.000 0.236 168 K C 0.011 176.362 176.600 -0.415 0.000 1.008 168 K CA -0.728 55.116 56.287 -0.737 0.000 0.869 168 K CB 1.288 33.473 32.500 -0.525 0.000 1.171 168 K HN -0.144 nan 8.250 nan 0.000 0.447 169 D N 0.060 120.248 120.400 -0.353 0.000 2.369 169 D HA -0.052 4.585 4.640 -0.003 0.000 0.231 169 D C 1.858 178.090 176.300 -0.115 0.000 0.967 169 D CA 0.695 54.631 54.000 -0.106 0.000 0.905 169 D CB -0.153 40.714 40.800 0.111 0.000 1.044 169 D HN 0.162 nan 8.370 nan 0.000 0.487 170 V N 1.760 121.578 119.914 -0.160 0.000 2.220 170 V HA -0.182 3.936 4.120 -0.003 0.000 0.250 170 V C 1.271 177.409 176.094 0.073 0.000 1.056 170 V CA 1.116 63.331 62.300 -0.141 0.000 1.016 170 V CB -0.533 31.271 31.823 -0.031 0.000 0.639 170 V HN 0.149 nan 8.190 nan 0.000 0.446 171 L N 1.527 122.770 121.223 0.032 0.000 2.399 171 L HA 0.381 4.719 4.340 -0.003 0.000 0.266 171 L C -2.069 174.775 176.870 -0.044 0.000 1.114 171 L CA -1.793 53.048 54.840 0.002 0.000 0.804 171 L CB 0.039 42.050 42.059 -0.080 0.000 1.146 171 L HN 0.189 nan 8.230 nan 0.000 0.451 172 P HA 0.046 nan 4.420 nan 0.000 0.272 172 P C -0.567 176.688 177.300 -0.075 0.000 1.223 172 P CA -0.510 62.553 63.100 -0.062 0.000 0.784 172 P CB 0.821 32.474 31.700 -0.077 0.000 0.923 173 D N 2.310 122.675 120.400 -0.059 0.000 2.419 173 D HA 0.080 4.718 4.640 -0.003 0.000 0.236 173 D C -1.973 174.300 176.300 -0.045 0.000 1.165 173 D CA -0.255 53.716 54.000 -0.049 0.000 0.882 173 D CB -0.394 40.391 40.800 -0.025 0.000 1.201 173 D HN 0.253 nan 8.370 nan 0.000 0.443 174 P HA 0.080 nan 4.420 nan 0.000 0.278 174 P C -0.516 176.848 177.300 0.107 0.000 1.238 174 P CA -0.292 62.811 63.100 0.005 0.000 0.794 174 P CB 0.854 32.510 31.700 -0.074 0.000 0.955 175 S N 2.330 118.160 115.700 0.216 0.000 2.585 175 S HA 0.382 4.850 4.470 -0.003 0.000 0.277 175 S C -0.093 174.710 174.600 0.338 0.000 1.241 175 S CA -0.654 57.698 58.200 0.254 0.000 1.041 175 S CB -0.147 63.209 63.200 0.261 0.000 0.987 175 S HN 0.226 nan 8.310 nan 0.000 0.512 176 L N 5.275 126.574 121.223 0.127 0.000 2.452 176 L HA 0.406 4.744 4.340 -0.003 0.000 0.267 176 L C -1.617 175.074 176.870 -0.300 0.000 1.188 176 L CA -1.666 53.077 54.840 -0.162 0.000 0.821 176 L CB 0.468 42.432 42.059 -0.158 0.000 1.102 176 L HN 0.589 nan 8.230 nan 0.000 0.470 177 P HA 0.338 nan 4.420 nan 0.000 0.281 177 P C -2.661 174.454 177.300 -0.308 0.000 1.264 177 P CA -1.408 61.290 63.100 -0.669 0.000 0.824 177 P CB 0.556 31.452 31.700 -1.340 0.000 1.092 178 P HA 0.241 nan 4.420 nan 0.000 0.293 178 P C -0.569 176.672 177.300 -0.098 0.000 1.304 178 P CA -0.509 62.564 63.100 -0.046 0.000 0.767 178 P CB 0.484 32.220 31.700 0.061 0.000 1.247 179 L N 0.129 121.317 121.223 -0.058 0.000 2.319 179 L HA 0.518 4.856 4.340 -0.003 0.000 0.280 179 L C -0.212 176.635 176.870 -0.038 0.000 1.099 179 L CA -0.033 54.768 54.840 -0.064 0.000 0.828 179 L CB -0.389 41.643 42.059 -0.045 0.000 1.150 179 L HN 0.560 nan 8.230 nan 0.000 0.442 180 A N 3.787 126.578 122.820 -0.048 0.000 2.430 180 A HA 0.512 4.830 4.320 -0.003 0.000 0.300 180 A C 0.319 177.892 177.584 -0.018 0.000 1.124 180 A CA -0.507 51.519 52.037 -0.018 0.000 0.766 180 A CB 0.800 19.795 19.000 -0.009 0.000 1.328 180 A HN 0.772 nan 8.150 nan 0.000 0.424 181 D N -0.728 119.669 120.400 -0.005 0.000 2.183 181 D HA 0.071 4.709 4.640 -0.003 0.000 0.205 181 D C -0.158 176.139 176.300 -0.006 0.000 0.962 181 D CA 1.198 55.194 54.000 -0.008 0.000 0.849 181 D CB 0.289 41.087 40.800 -0.005 0.000 0.978 181 D HN 0.249 nan 8.370 nan 0.000 0.488 182 L N 0.744 121.968 121.223 0.002 0.000 2.410 182 L HA 0.364 4.702 4.340 -0.003 0.000 0.270 182 L C -1.480 175.403 176.870 0.023 0.000 0.983 182 L CA -0.746 54.098 54.840 0.006 0.000 0.822 182 L CB 2.493 44.554 42.059 0.003 0.000 1.285 182 L HN -0.344 nan 8.230 nan 0.000 0.409 183 V N 5.938 125.869 119.914 0.028 0.000 2.409 183 V HA 0.364 4.482 4.120 -0.003 0.000 0.290 183 V C -0.435 175.715 176.094 0.093 0.000 1.017 183 V CA -0.467 61.871 62.300 0.065 0.000 0.841 183 V CB 1.474 33.317 31.823 0.033 0.000 1.003 183 V HN 0.631 nan 8.190 nan 0.000 0.426 184 L N 5.535 126.838 121.223 0.134 0.000 2.375 184 L HA 0.669 5.007 4.340 -0.003 0.000 0.276 184 L C 0.637 177.636 176.870 0.214 0.000 1.162 184 L CA 0.407 55.317 54.840 0.117 0.000 0.991 184 L CB 0.170 42.251 42.059 0.035 0.000 1.315 184 L HN 0.755 nan 8.230 nan 0.000 0.431 185 A N 4.123 127.035 122.820 0.153 0.000 2.312 185 A HA 0.607 4.925 4.320 -0.003 0.000 0.328 185 A C 0.096 177.732 177.584 0.086 0.000 1.158 185 A CA -0.665 51.455 52.037 0.138 0.000 0.821 185 A CB 0.577 19.679 19.000 0.170 0.000 1.170 185 A HN 0.734 nan 8.150 nan 0.000 0.490 186 E N 0.506 120.715 120.200 0.016 0.000 2.620 186 E HA 0.546 4.894 4.350 -0.003 0.000 0.255 186 E C 0.456 177.068 176.600 0.019 0.000 1.346 186 E CA -0.141 56.270 56.400 0.019 0.000 1.013 186 E CB 0.526 30.147 29.700 -0.131 0.000 1.131 186 E HN 0.829 nan 8.360 nan 0.000 0.608 187 G N -0.384 108.438 108.800 0.037 0.000 5.310 187 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.203 187 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.203 187 G C 0.498 175.396 174.900 -0.003 0.000 0.800 187 G CA 0.194 45.308 45.100 0.023 0.000 0.754 187 G HN 0.454 nan 8.290 nan 0.000 0.308 188 T N 0.351 114.894 114.554 -0.017 0.000 2.714 188 T HA -0.217 4.131 4.350 -0.003 0.000 0.268 188 T C 0.865 175.360 174.700 -0.342 0.000 1.036 188 T CA 1.527 63.505 62.100 -0.204 0.000 1.148 188 T CB -0.218 68.436 68.868 -0.355 0.000 0.856 188 T HN 0.405 nan 8.240 nan 0.000 0.462 189 Y N 0.067 120.293 120.300 -0.123 0.000 2.516 189 Y HA 0.541 5.089 4.550 -0.003 0.000 0.341 189 Y C 1.465 177.317 175.900 -0.081 0.000 0.912 189 Y CA -1.312 56.726 58.100 -0.104 0.000 1.167 189 Y CB 0.170 38.556 38.460 -0.123 0.000 1.195 189 Y HN 0.108 nan 8.280 nan 0.000 0.610 190 G N -0.205 108.620 108.800 0.041 0.000 2.848 190 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.208 190 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.208 190 G C 1.080 175.996 174.900 0.027 0.000 1.152 190 G CA 0.917 46.035 45.100 0.031 0.000 0.789 190 G HN 0.497 nan 8.290 nan 0.000 0.531 191 D N -0.433 119.985 120.400 0.031 0.000 2.379 191 D HA 0.046 4.684 4.640 -0.003 0.000 0.218 191 D C 0.969 177.301 176.300 0.053 0.000 1.006 191 D CA 0.052 54.073 54.000 0.035 0.000 0.893 191 D CB 0.186 41.003 40.800 0.028 0.000 1.019 191 D HN 0.231 nan 8.370 nan 0.000 0.503 192 R N 1.010 121.554 120.500 0.073 0.000 2.514 192 R HA 0.433 4.771 4.340 -0.003 0.000 0.296 192 R C -2.706 173.606 176.300 0.021 0.000 1.012 192 R CA -1.700 54.446 56.100 0.077 0.000 0.897 192 R CB 2.433 32.814 30.300 0.135 0.000 1.184 192 R HN 0.046 nan 8.270 nan 0.000 0.440 193 P HA -0.012 nan 4.420 nan 0.000 0.272 193 P C -0.668 176.619 177.300 -0.021 0.000 1.230 193 P CA -0.076 62.997 63.100 -0.045 0.000 0.788 193 P CB 0.683 32.391 31.700 0.013 0.000 0.949 194 H N 0.788 119.904 119.070 0.076 0.000 2.615 194 H HA 0.149 4.704 4.556 -0.003 0.000 0.363 194 H C 0.899 176.252 175.328 0.042 0.000 1.148 194 H CA -0.047 56.041 56.048 0.066 0.000 1.401 194 H CB 0.599 30.373 29.762 0.021 0.000 1.461 194 H HN 0.411 nan 8.280 nan 0.000 0.588 195 R N 3.211 123.818 120.500 0.179 0.000 2.370 195 R HA 0.153 4.491 4.340 -0.003 0.000 0.309 195 R C -2.585 173.752 176.300 0.062 0.000 1.059 195 R CA -1.337 54.815 56.100 0.086 0.000 0.981 195 R CB -0.123 30.203 30.300 0.043 0.000 0.972 195 R HN 0.254 nan 8.270 nan 0.000 0.437 196 P HA -0.196 nan 4.420 nan 0.000 0.262 196 P C -0.629 176.697 177.300 0.043 0.000 1.151 196 P CA 0.669 63.806 63.100 0.061 0.000 0.757 196 P CB 0.125 31.852 31.700 0.046 0.000 0.754 197 Y N 5.182 125.436 120.300 -0.076 0.000 2.373 197 Y HA -0.218 4.330 4.550 -0.003 0.000 0.293 197 Y C 2.054 177.892 175.900 -0.104 0.000 1.129 197 Y CA 1.205 59.215 58.100 -0.149 0.000 1.226 197 Y CB 0.034 38.388 38.460 -0.177 0.000 1.000 197 Y HN 0.195 nan 8.280 nan 0.000 0.549 198 R N 1.080 121.600 120.500 0.034 0.000 2.132 198 R HA -0.265 4.073 4.340 -0.003 0.000 0.233 198 R C 2.133 178.371 176.300 -0.103 0.000 1.125 198 R CA 2.322 58.417 56.100 -0.007 0.000 0.914 198 R CB -1.407 28.917 30.300 0.040 0.000 0.845 198 R HN 0.716 nan 8.270 nan 0.000 0.431 199 E N 0.232 120.394 120.200 -0.064 0.000 2.204 199 E HA -0.099 4.249 4.350 -0.003 0.000 0.194 199 E C 1.486 178.035 176.600 -0.085 0.000 0.989 199 E CA 1.470 57.835 56.400 -0.057 0.000 0.824 199 E CB -0.406 29.283 29.700 -0.019 0.000 0.756 199 E HN 0.222 nan 8.360 nan 0.000 0.477 200 T N 1.075 115.540 114.554 -0.149 0.000 2.821 200 T HA -0.082 4.266 4.350 -0.003 0.000 0.267 200 T C 2.018 176.669 174.700 -0.082 0.000 1.046 200 T CA 1.275 63.301 62.100 -0.123 0.000 1.139 200 T CB -0.140 68.608 68.868 -0.200 0.000 0.871 200 T HN 0.072 nan 8.240 nan 0.000 0.454 201 V N 1.493 121.218 119.914 -0.314 0.000 2.515 201 V HA -0.143 3.975 4.120 -0.003 0.000 0.250 201 V C 2.561 178.628 176.094 -0.046 0.000 1.058 201 V CA 1.420 63.613 62.300 -0.178 0.000 1.064 201 V CB -0.650 30.937 31.823 -0.394 0.000 0.675 201 V HN 0.390 nan 8.190 nan 0.000 0.461 202 R N 0.204 120.653 120.500 -0.086 0.000 2.066 202 R HA -0.189 4.149 4.340 -0.003 0.000 0.232 202 R C 2.432 178.721 176.300 -0.018 0.000 1.131 202 R CA 1.772 57.833 56.100 -0.064 0.000 0.955 202 R CB -0.340 29.929 30.300 -0.052 0.000 0.851 202 R HN 0.631 nan 8.270 nan 0.000 0.432 203 E N 0.382 120.591 120.200 0.014 0.000 2.204 203 E HA -0.202 4.146 4.350 -0.003 0.000 0.195 203 E C 1.651 178.295 176.600 0.073 0.000 0.990 203 E CA 0.842 57.252 56.400 0.016 0.000 0.821 203 E CB -0.101 29.612 29.700 0.021 0.000 0.750 203 E HN 0.366 nan 8.360 nan 0.000 0.477 204 F N 0.641 120.562 119.950 -0.048 0.000 2.146 204 F HA -0.174 4.351 4.527 -0.002 0.000 0.298 204 F C 1.842 177.591 175.800 -0.085 0.000 1.096 204 F CA 0.754 58.719 58.000 -0.058 0.000 1.275 204 F CB 0.127 39.146 39.000 0.032 0.000 1.008 204 F HN 0.022 nan 8.300 nan 0.000 0.480 205 L N 0.275 121.435 121.223 -0.106 0.000 2.005 205 L HA -0.215 4.123 4.340 -0.003 0.000 0.207 205 L C 2.343 179.109 176.870 -0.174 0.000 1.072 205 L CA 1.567 56.272 54.840 -0.227 0.000 0.744 205 L CB -0.928 41.024 42.059 -0.178 0.000 0.895 205 L HN 0.134 nan 8.230 nan 0.000 0.433 206 E N 0.500 120.633 120.200 -0.112 0.000 2.068 206 E HA -0.293 4.055 4.350 -0.003 0.000 0.207 206 E C 2.203 178.727 176.600 -0.126 0.000 1.032 206 E CA 1.896 58.236 56.400 -0.101 0.000 0.839 206 E CB -0.322 29.329 29.700 -0.082 0.000 0.758 206 E HN 0.468 nan 8.360 nan 0.000 0.457 207 I N 0.929 121.406 120.570 -0.155 0.000 2.264 207 I HA -0.291 3.877 4.170 -0.003 0.000 0.248 207 I C 2.442 178.473 176.117 -0.143 0.000 1.111 207 I CA 0.924 62.115 61.300 -0.181 0.000 1.382 207 I CB -0.260 37.595 38.000 -0.241 0.000 1.060 207 I HN 0.131 nan 8.210 nan 0.000 0.418 208 L N 0.053 121.157 121.223 -0.198 0.000 2.046 208 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 208 L C 2.738 179.520 176.870 -0.147 0.000 1.077 208 L CA 1.273 55.984 54.840 -0.216 0.000 0.747 208 L CB -0.502 41.338 42.059 -0.364 0.000 0.896 208 L HN 0.241 nan 8.230 nan 0.000 0.432 209 E N 0.207 120.326 120.200 -0.134 0.000 2.015 209 E HA -0.240 4.108 4.350 -0.003 0.000 0.191 209 E C 2.083 178.641 176.600 -0.070 0.000 0.991 209 E CA 1.027 57.370 56.400 -0.095 0.000 0.802 209 E CB -0.096 29.553 29.700 -0.084 0.000 0.759 209 E HN 0.132 nan 8.360 nan 0.000 0.447 210 K N 0.554 120.913 120.400 -0.068 0.000 2.218 210 K HA -0.139 4.179 4.320 -0.003 0.000 0.205 210 K C 1.905 178.484 176.600 -0.034 0.000 1.046 210 K CA 2.076 58.335 56.287 -0.047 0.000 0.933 210 K CB -0.392 32.078 32.500 -0.050 0.000 0.728 210 K HN 0.258 nan 8.250 nan 0.000 0.454 211 T N -3.084 111.445 114.554 -0.042 0.000 3.015 211 T HA 0.139 4.487 4.350 -0.003 0.000 0.250 211 T C 1.674 176.357 174.700 -0.030 0.000 1.057 211 T CA 0.071 62.156 62.100 -0.024 0.000 1.066 211 T CB -0.056 68.804 68.868 -0.013 0.000 0.959 211 T HN 0.125 nan 8.240 nan 0.000 0.488 212 L N 1.174 122.370 121.223 -0.045 0.000 2.509 212 L HA 0.255 4.593 4.340 -0.003 0.000 0.222 212 L C 2.328 179.178 176.870 -0.034 0.000 1.123 212 L CA 0.318 55.133 54.840 -0.041 0.000 0.856 212 L CB -0.108 41.917 42.059 -0.057 0.000 0.985 212 L HN 0.261 nan 8.230 nan 0.000 0.456 213 S N -0.798 114.882 115.700 -0.034 0.000 2.501 213 S HA -0.008 4.460 4.470 -0.003 0.000 0.220 213 S C 1.550 176.139 174.600 -0.019 0.000 0.997 213 S CA 0.396 58.580 58.200 -0.027 0.000 0.919 213 S CB 0.162 63.345 63.200 -0.029 0.000 0.778 213 S HN 0.454 nan 8.310 nan 0.000 0.523 214 Q N 0.110 119.899 119.800 -0.017 0.000 2.319 214 Q HA 0.280 4.618 4.340 -0.003 0.000 0.202 214 Q C 1.124 177.117 176.000 -0.011 0.000 0.896 214 Q CA 0.251 56.047 55.803 -0.012 0.000 0.942 214 Q CB 0.585 29.318 28.738 -0.008 0.000 1.083 214 Q HN 0.538 nan 8.270 nan 0.000 0.510 215 G N 0.742 109.534 108.800 -0.013 0.000 2.148 215 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.254 215 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.254 215 G C 0.326 175.218 174.900 -0.013 0.000 0.981 215 G CA -0.102 44.991 45.100 -0.012 0.000 0.670 215 G HN 0.500 nan 8.290 nan 0.000 0.528 216 G N -0.488 108.304 108.800 -0.013 0.000 2.451 216 G HA2 0.598 4.556 3.960 -0.003 0.000 0.303 216 G HA3 0.598 4.556 3.960 -0.003 0.000 0.303 216 G C 0.079 174.969 174.900 -0.017 0.000 1.166 216 G CA -0.532 44.561 45.100 -0.012 0.000 0.884 216 G HN 0.430 nan 8.290 nan 0.000 0.514 217 K N -0.675 119.713 120.400 -0.020 0.000 2.098 217 K HA 0.503 4.821 4.320 -0.003 0.000 0.257 217 K C -0.779 175.810 176.600 -0.019 0.000 0.999 217 K CA -0.564 55.705 56.287 -0.029 0.000 0.924 217 K CB 2.097 34.568 32.500 -0.048 0.000 1.028 217 K HN 0.154 nan 8.250 nan 0.000 0.466 218 V N 3.536 123.439 119.914 -0.019 0.000 2.325 218 V HA 0.188 4.306 4.120 -0.003 0.000 0.280 218 V C -0.971 175.122 176.094 -0.001 0.000 1.016 218 V CA -0.897 61.401 62.300 -0.003 0.000 0.818 218 V CB 0.716 32.536 31.823 -0.004 0.000 1.019 218 V HN 0.497 nan 8.190 nan 0.000 0.434 219 L N 6.275 127.489 121.223 -0.015 0.000 2.281 219 L HA 0.499 4.837 4.340 -0.003 0.000 0.285 219 L C -0.038 176.815 176.870 -0.028 0.000 1.074 219 L CA 0.393 55.222 54.840 -0.018 0.000 0.817 219 L CB 0.740 42.785 42.059 -0.024 0.000 1.168 219 L HN 0.477 nan 8.230 nan 0.000 0.434 220 I N 5.801 126.377 120.570 0.010 0.000 2.537 220 I HA 0.262 4.430 4.170 -0.003 0.000 0.276 220 I C -2.227 173.902 176.117 0.019 0.000 1.063 220 I CA -1.692 59.612 61.300 0.006 0.000 1.144 220 I CB 1.474 39.506 38.000 0.054 0.000 1.252 220 I HN 0.401 nan 8.210 nan 0.000 0.480 221 P HA 0.108 nan 4.420 nan 0.000 0.271 221 P C -0.361 176.931 177.300 -0.013 0.000 1.233 221 P CA 0.303 63.412 63.100 0.016 0.000 0.764 221 P CB 0.849 32.586 31.700 0.062 0.000 0.825 222 T N 0.397 114.923 114.554 -0.047 0.000 2.896 222 T HA 0.582 4.930 4.350 -0.003 0.000 0.297 222 T C -0.356 174.288 174.700 -0.093 0.000 1.108 222 T CA -0.749 61.331 62.100 -0.033 0.000 1.004 222 T CB 0.730 69.639 68.868 0.069 0.000 1.159 222 T HN 0.006 nan 8.240 nan 0.000 0.499 223 F N 1.098 121.113 119.950 0.108 0.000 2.412 223 F HA 0.524 5.049 4.527 -0.003 0.000 0.348 223 F C 1.455 177.307 175.800 0.087 0.000 1.102 223 F CA -0.743 57.322 58.000 0.108 0.000 1.196 223 F CB 0.868 39.951 39.000 0.139 0.000 1.144 223 F HN 0.853 nan 8.300 nan 0.000 0.541 224 A N 3.148 126.119 122.820 0.251 0.000 2.416 224 A HA 0.378 4.696 4.320 -0.003 0.000 0.252 224 A C 0.740 178.400 177.584 0.127 0.000 1.353 224 A CA 0.187 52.310 52.037 0.143 0.000 0.996 224 A CB -0.793 18.271 19.000 0.107 0.000 0.961 224 A HN 0.658 nan 8.150 nan 0.000 0.523 225 V N -1.705 118.309 119.914 0.166 0.000 3.141 225 V HA 0.094 4.212 4.120 -0.003 0.000 0.225 225 V C 1.732 177.857 176.094 0.052 0.000 1.352 225 V CA 1.232 63.592 62.300 0.099 0.000 1.316 225 V CB 0.492 32.397 31.823 0.136 0.000 1.126 225 V HN 0.602 nan 8.190 nan 0.000 0.493 226 E N 0.400 120.654 120.200 0.090 0.000 2.941 226 E HA 0.142 4.490 4.350 -0.003 0.000 0.180 226 E C 2.026 178.682 176.600 0.094 0.000 1.130 226 E CA 0.298 56.741 56.400 0.071 0.000 1.243 226 E CB -0.122 29.568 29.700 -0.017 0.000 1.582 226 E HN -0.002 nan 8.360 nan 0.000 0.499 227 R N 1.373 121.971 120.500 0.164 0.000 2.196 227 R HA -0.193 4.145 4.340 -0.003 0.000 0.244 227 R C 2.277 178.670 176.300 0.156 0.000 1.121 227 R CA 2.398 58.621 56.100 0.205 0.000 0.930 227 R CB -1.472 29.004 30.300 0.294 0.000 0.890 227 R HN 0.397 nan 8.270 nan 0.000 0.435 228 A N 1.082 123.975 122.820 0.121 0.000 1.882 228 A HA -0.334 3.984 4.320 -0.003 0.000 0.220 228 A C 1.962 179.575 177.584 0.050 0.000 1.253 228 A CA 2.647 54.729 52.037 0.075 0.000 0.664 228 A CB -0.925 18.097 19.000 0.037 0.000 0.838 228 A HN 0.565 nan 8.150 nan 0.000 0.460 229 Q N -0.402 119.345 119.800 -0.088 0.000 2.291 229 Q HA -0.179 4.159 4.340 -0.003 0.000 0.205 229 Q C 1.746 177.780 176.000 0.057 0.000 0.970 229 Q CA 1.646 57.337 55.803 -0.185 0.000 0.876 229 Q CB -0.549 27.702 28.738 -0.812 0.000 0.935 229 Q HN 0.914 nan 8.270 nan 0.000 0.455 230 E N 0.699 120.981 120.200 0.137 0.000 2.072 230 E HA -0.122 4.226 4.350 -0.003 0.000 0.190 230 E C 1.947 178.827 176.600 0.467 0.000 0.982 230 E CA 0.542 57.130 56.400 0.313 0.000 0.803 230 E CB 0.161 30.022 29.700 0.268 0.000 0.755 230 E HN 0.203 nan 8.360 nan 0.000 0.453 231 I N 1.492 122.281 120.570 0.366 0.000 2.226 231 I HA -0.257 3.911 4.170 -0.003 0.000 0.245 231 I C 2.458 178.833 176.117 0.431 0.000 1.100 231 I CA 1.100 62.631 61.300 0.385 0.000 1.374 231 I CB -1.003 37.119 38.000 0.204 0.000 1.057 231 I HN 0.311 nan 8.210 nan 0.000 0.413 232 L N -0.783 120.649 121.223 0.348 0.000 2.187 232 L HA -0.280 4.058 4.340 -0.003 0.000 0.213 232 L C 2.654 179.777 176.870 0.420 0.000 1.100 232 L CA 1.415 56.450 54.840 0.325 0.000 0.765 232 L CB -0.852 41.362 42.059 0.258 0.000 0.904 232 L HN 0.211 nan 8.230 nan 0.000 0.437 233 Y N 0.548 121.097 120.300 0.416 0.000 2.133 233 Y HA -0.184 4.364 4.550 -0.003 0.000 0.287 233 Y C 2.413 178.548 175.900 0.391 0.000 1.134 233 Y CA 1.437 59.769 58.100 0.387 0.000 1.133 233 Y CB -0.261 38.484 38.460 0.475 0.000 0.987 233 Y HN -0.180 nan 8.280 nan 0.000 0.502 234 V N 0.869 121.120 119.914 0.562 0.000 2.982 234 V HA -0.297 3.821 4.120 -0.003 0.000 0.265 234 V C 2.117 178.452 176.094 0.401 0.000 1.122 234 V CA 1.642 64.276 62.300 0.557 0.000 1.143 234 V CB -0.860 31.439 31.823 0.793 0.000 0.726 234 V HN 0.418 nan 8.190 nan 0.000 0.507 235 L N -1.499 119.909 121.223 0.308 0.000 2.071 235 L HA -0.060 4.278 4.340 -0.003 0.000 0.201 235 L C 2.434 179.359 176.870 0.091 0.000 1.076 235 L CA 1.677 56.612 54.840 0.157 0.000 0.755 235 L CB -0.820 41.330 42.059 0.152 0.000 0.915 235 L HN 0.320 nan 8.230 nan 0.000 0.445 236 Y N 1.731 122.012 120.300 -0.031 0.000 2.114 236 Y HA -0.328 4.221 4.550 -0.003 0.000 0.282 236 Y C 2.700 178.495 175.900 -0.176 0.000 1.165 236 Y CA 2.228 60.264 58.100 -0.106 0.000 1.148 236 Y CB -0.334 38.054 38.460 -0.120 0.000 0.972 236 Y HN 0.288 nan 8.280 nan 0.000 0.504 237 T N -3.089 111.438 114.554 -0.044 0.000 3.160 237 T HA -0.036 4.312 4.350 -0.003 0.000 0.257 237 T C 0.585 175.016 174.700 -0.448 0.000 1.147 237 T CA 1.078 63.031 62.100 -0.245 0.000 1.064 237 T CB -0.290 68.374 68.868 -0.341 0.000 0.949 237 T HN 0.566 nan 8.240 nan 0.000 0.526 238 H N -1.017 117.981 119.070 -0.120 0.000 3.233 238 H HA 0.343 4.897 4.556 -0.004 0.000 0.252 238 H C 1.667 176.655 175.328 -0.567 0.000 1.175 238 H CA -0.009 55.834 56.048 -0.341 0.000 1.018 238 H CB 0.462 30.124 29.762 -0.167 0.000 2.006 238 H HN 0.459 nan 8.280 nan 0.000 0.714 239 G N 0.421 109.045 108.800 -0.294 0.000 2.920 239 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.208 239 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.208 239 G C 1.124 175.877 174.900 -0.244 0.000 1.159 239 G CA 0.032 44.985 45.100 -0.246 0.000 0.784 239 G HN 0.456 nan 8.290 nan 0.000 0.535 240 H N -1.312 117.694 119.070 -0.107 0.000 2.563 240 H HA 0.232 4.785 4.556 -0.004 0.000 0.272 240 H C 1.770 177.060 175.328 -0.063 0.000 1.005 240 H CA 0.799 56.786 56.048 -0.102 0.000 1.171 240 H CB -0.017 29.680 29.762 -0.109 0.000 1.351 240 H HN 0.438 nan 8.280 nan 0.000 0.602 241 R N -0.128 120.285 120.500 -0.144 0.000 2.851 241 R HA 0.240 4.578 4.340 -0.003 0.000 0.177 241 R C -0.246 176.000 176.300 -0.091 0.000 0.888 241 R CA -0.169 55.908 56.100 -0.039 0.000 1.326 241 R CB 0.472 30.781 30.300 0.014 0.000 1.668 241 R HN 0.215 nan 8.270 nan 0.000 0.575 242 L N 5.287 126.418 121.223 -0.154 0.000 2.559 242 L HA 0.114 4.452 4.340 -0.003 0.000 0.282 242 L C -1.836 174.978 176.870 -0.093 0.000 1.232 242 L CA -1.229 53.531 54.840 -0.134 0.000 0.885 242 L CB 0.087 42.048 42.059 -0.164 0.000 1.131 242 L HN 0.156 nan 8.230 nan 0.000 0.498 243 P HA 0.033 nan 4.420 nan 0.000 0.271 243 P C -0.928 176.341 177.300 -0.051 0.000 1.216 243 P CA -0.548 62.519 63.100 -0.055 0.000 0.776 243 P CB 0.430 32.102 31.700 -0.047 0.000 0.881 244 R N 1.933 122.409 120.500 -0.042 0.000 2.549 244 R HA 0.321 4.659 4.340 -0.003 0.000 0.336 244 R C 0.285 176.569 176.300 -0.027 0.000 0.891 244 R CA 0.209 56.287 56.100 -0.036 0.000 1.102 244 R CB -1.601 28.682 30.300 -0.029 0.000 0.899 244 R HN 0.599 nan 8.270 nan 0.000 0.407 245 A N 5.348 128.152 122.820 -0.027 0.000 2.500 245 A HA 0.407 4.725 4.320 -0.003 0.000 0.291 245 A C -2.570 175.011 177.584 -0.005 0.000 1.048 245 A CA -1.436 50.599 52.037 -0.004 0.000 0.791 245 A CB 1.536 20.534 19.000 -0.005 0.000 1.309 245 A HN 0.492 nan 8.150 nan 0.000 0.397 246 P HA 0.194 nan 4.420 nan 0.000 0.263 246 P C -0.591 176.663 177.300 -0.077 0.000 1.195 246 P CA 0.516 63.557 63.100 -0.099 0.000 0.762 246 P CB 0.404 32.024 31.700 -0.133 0.000 0.799 247 I N 4.593 125.075 120.570 -0.148 0.000 2.297 247 I HA 0.168 4.336 4.170 -0.003 0.000 0.291 247 I C 0.146 176.188 176.117 -0.124 0.000 1.033 247 I CA -0.789 60.487 61.300 -0.040 0.000 1.253 247 I CB 0.061 38.055 38.000 -0.010 0.000 1.396 247 I HN 0.269 nan 8.210 nan 0.000 0.476 248 Y N 6.208 126.508 120.300 -0.000 0.000 2.313 248 Y HA 0.315 4.863 4.550 -0.004 0.000 0.332 248 Y C 0.041 175.957 175.900 0.026 0.000 1.071 248 Y CA -0.685 57.419 58.100 0.007 0.000 1.169 248 Y CB 1.156 39.605 38.460 -0.020 0.000 1.192 248 Y HN 0.409 nan 8.280 nan 0.000 0.487 249 L N 4.487 125.801 121.223 0.151 0.000 2.417 249 L HA 0.299 4.637 4.340 -0.003 0.000 0.258 249 L C -0.283 176.672 176.870 0.142 0.000 1.088 249 L CA -0.181 54.730 54.840 0.120 0.000 0.975 249 L CB -0.134 41.968 42.059 0.072 0.000 1.341 249 L HN 0.536 nan 8.230 nan 0.000 0.431 250 D N 2.181 122.686 120.400 0.174 0.000 2.545 250 D HA 0.152 4.790 4.640 -0.003 0.000 0.227 250 D C -0.741 175.642 176.300 0.138 0.000 1.150 250 D CA 0.540 54.654 54.000 0.189 0.000 1.046 250 D CB 0.202 41.178 40.800 0.293 0.000 1.098 250 D HN 0.364 nan 8.370 nan 0.000 0.502 251 S N 2.778 118.539 115.700 0.102 0.000 2.428 251 S HA 0.261 4.729 4.470 -0.003 0.000 0.269 251 S C -2.222 172.409 174.600 0.053 0.000 1.026 251 S CA -0.878 57.366 58.200 0.073 0.000 1.019 251 S CB 1.351 64.591 63.200 0.067 0.000 1.191 251 S HN -0.010 nan 8.310 nan 0.000 0.429 252 P HA -0.095 nan 4.420 nan 0.000 0.215 252 P C 1.572 178.883 177.300 0.018 0.000 1.153 252 P CA 0.953 64.063 63.100 0.016 0.000 0.853 252 P CB 0.092 31.788 31.700 -0.006 0.000 0.788 253 M N -0.886 118.731 119.600 0.027 0.000 2.193 253 M HA -0.020 4.458 4.480 -0.003 0.000 0.265 253 M C 1.956 178.271 176.300 0.025 0.000 1.071 253 M CA 1.664 56.982 55.300 0.031 0.000 1.140 253 M CB -0.435 32.193 32.600 0.046 0.000 1.369 253 M HN -0.146 nan 8.290 nan 0.000 0.423 254 A N 0.370 123.208 122.820 0.030 0.000 2.042 254 A HA -0.131 4.187 4.320 -0.003 0.000 0.222 254 A C 2.159 179.729 177.584 -0.025 0.000 1.167 254 A CA 1.984 54.026 52.037 0.008 0.000 0.649 254 A CB -1.599 17.417 19.000 0.027 0.000 0.809 254 A HN 0.684 nan 8.150 nan 0.000 0.457 255 G N -1.095 107.705 108.800 -0.001 0.000 2.394 255 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.214 255 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.214 255 G C 1.688 176.586 174.900 -0.004 0.000 1.176 255 G CA 0.754 45.853 45.100 -0.002 0.000 0.786 255 G HN 0.517 nan 8.290 nan 0.000 0.533 256 R N -0.341 120.164 120.500 0.009 0.000 2.117 256 R HA -0.089 4.249 4.340 -0.003 0.000 0.243 256 R C 2.648 178.962 176.300 0.022 0.000 1.143 256 R CA 1.350 57.463 56.100 0.021 0.000 0.968 256 R CB -0.318 29.997 30.300 0.025 0.000 0.863 256 R HN 0.315 nan 8.270 nan 0.000 0.444 257 V N 0.527 120.434 119.914 -0.011 0.000 2.379 257 V HA -0.202 3.916 4.120 -0.003 0.000 0.245 257 V C 2.037 178.057 176.094 -0.123 0.000 1.044 257 V CA 1.367 63.648 62.300 -0.032 0.000 1.036 257 V CB -0.394 31.373 31.823 -0.093 0.000 0.664 257 V HN 0.290 nan 8.190 nan 0.000 0.453 258 L N 0.157 121.259 121.223 -0.203 0.000 2.201 258 L HA -0.087 4.251 4.340 -0.003 0.000 0.212 258 L C 2.520 179.407 176.870 0.028 0.000 1.105 258 L CA 2.211 56.922 54.840 -0.214 0.000 0.775 258 L CB -0.596 41.383 42.059 -0.134 0.000 0.913 258 L HN 0.328 nan 8.230 nan 0.000 0.440 259 S N -1.267 114.465 115.700 0.054 0.000 2.406 259 S HA -0.104 4.364 4.470 -0.003 0.000 0.228 259 S C 1.865 176.556 174.600 0.152 0.000 1.020 259 S CA 1.204 59.464 58.200 0.100 0.000 0.965 259 S CB -0.295 62.946 63.200 0.068 0.000 0.798 259 S HN 0.471 nan 8.310 nan 0.000 0.488 260 L N -0.060 121.264 121.223 0.168 0.000 2.375 260 L HA 0.349 4.687 4.340 -0.003 0.000 0.215 260 L C 1.713 178.764 176.870 0.302 0.000 1.108 260 L CA 0.941 55.898 54.840 0.194 0.000 0.830 260 L CB -0.537 41.610 42.059 0.147 0.000 0.959 260 L HN 0.373 nan 8.230 nan 0.000 0.457 261 Y N 0.649 121.035 120.300 0.144 0.000 2.228 261 Y HA -0.245 4.303 4.550 -0.003 0.000 0.285 261 Y C -0.411 175.688 175.900 0.333 0.000 1.178 261 Y CA 1.368 59.611 58.100 0.238 0.000 1.202 261 Y CB -1.070 37.479 38.460 0.149 0.000 0.974 261 Y HN 0.337 nan 8.280 nan 0.000 0.527 262 P HA -0.116 nan 4.420 nan 0.000 0.219 262 P C 0.802 178.181 177.300 0.132 0.000 1.150 262 P CA 1.579 64.929 63.100 0.416 0.000 0.814 262 P CB 0.024 32.050 31.700 0.544 0.000 0.787 263 R N -1.129 119.459 120.500 0.146 0.000 2.307 263 R HA 0.071 4.409 4.340 -0.003 0.000 0.199 263 R C 0.356 176.692 176.300 0.060 0.000 1.000 263 R CA 0.516 56.666 56.100 0.084 0.000 1.023 263 R CB -0.312 30.040 30.300 0.088 0.000 0.908 263 R HN 0.150 nan 8.270 nan 0.000 0.473 264 L N 0.171 121.436 121.223 0.070 0.000 2.928 264 L HA 0.087 4.425 4.340 -0.003 0.000 0.246 264 L C 1.478 178.359 176.870 0.018 0.000 1.239 264 L CA 0.242 55.141 54.840 0.098 0.000 1.035 264 L CB 0.145 42.168 42.059 -0.059 0.000 1.360 264 L HN -0.077 nan 8.230 nan 0.000 0.529 265 V N 1.714 121.572 119.914 -0.095 0.000 2.278 265 V HA -0.321 3.797 4.120 -0.003 0.000 0.251 265 V C 2.707 178.724 176.094 -0.128 0.000 1.062 265 V CA 2.499 64.661 62.300 -0.229 0.000 1.038 265 V CB -0.146 31.448 31.823 -0.381 0.000 0.646 265 V HN 0.787 nan 8.190 nan 0.000 0.447 266 R N -1.727 118.635 120.500 -0.231 0.000 2.280 266 R HA -0.117 4.221 4.340 -0.003 0.000 0.207 266 R C 1.650 177.738 176.300 -0.353 0.000 1.043 266 R CA 1.629 57.551 56.100 -0.296 0.000 1.006 266 R CB -0.654 29.411 30.300 -0.392 0.000 0.885 266 R HN 0.588 nan 8.270 nan 0.000 0.467 267 Y N 0.066 120.203 120.300 -0.272 0.000 2.471 267 Y HA 0.258 4.806 4.550 -0.004 0.000 0.286 267 Y C 0.090 175.639 175.900 -0.585 0.000 1.188 267 Y CA -0.338 57.516 58.100 -0.410 0.000 1.286 267 Y CB 0.029 38.157 38.460 -0.554 0.000 1.072 267 Y HN -0.102 nan 8.280 nan 0.000 0.517 268 F N -1.042 118.877 119.950 -0.052 0.000 2.518 268 F HA 0.402 4.927 4.527 -0.003 0.000 0.338 268 F C 0.909 176.662 175.800 -0.078 0.000 1.065 268 F CA -1.664 56.289 58.000 -0.079 0.000 1.012 268 F CB 0.455 39.407 39.000 -0.079 0.000 1.297 268 F HN -0.284 nan 8.300 nan 0.000 0.489 269 S N -0.468 115.323 115.700 0.151 0.000 2.589 269 S HA 0.078 4.546 4.470 -0.003 0.000 0.265 269 S C 0.771 175.393 174.600 0.037 0.000 1.342 269 S CA -0.448 57.777 58.200 0.043 0.000 1.005 269 S CB 0.588 63.791 63.200 0.006 0.000 0.909 269 S HN 0.705 nan 8.310 nan 0.000 0.555 270 E N 0.408 120.619 120.200 0.017 0.000 2.209 270 E HA -0.217 4.131 4.350 -0.003 0.000 0.196 270 E C 1.898 178.511 176.600 0.021 0.000 0.993 270 E CA 1.357 57.769 56.400 0.021 0.000 0.819 270 E CB -0.107 29.604 29.700 0.018 0.000 0.745 270 E HN 0.879 nan 8.360 nan 0.000 0.477 271 E N 0.602 120.802 120.200 0.000 0.000 2.031 271 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 271 E C 2.047 178.558 176.600 -0.148 0.000 0.994 271 E CA 1.338 57.713 56.400 -0.041 0.000 0.800 271 E CB 0.150 29.838 29.700 -0.021 0.000 0.752 271 E HN 0.068 nan 8.360 nan 0.000 0.447 272 V N 1.289 121.120 119.914 -0.139 0.000 2.720 272 V HA -0.221 3.897 4.120 -0.003 0.000 0.256 272 V C 2.150 178.263 176.094 0.032 0.000 1.082 272 V CA 1.700 63.894 62.300 -0.176 0.000 1.101 272 V CB -0.450 31.207 31.823 -0.276 0.000 0.693 272 V HN 0.322 nan 8.190 nan 0.000 0.479 273 Q N -0.738 119.098 119.800 0.059 0.000 2.432 273 Q HA 0.105 4.443 4.340 -0.003 0.000 0.205 273 Q C 2.258 178.343 176.000 0.142 0.000 0.945 273 Q CA 0.937 56.800 55.803 0.101 0.000 0.924 273 Q CB 0.018 28.786 28.738 0.050 0.000 1.016 273 Q HN 0.702 nan 8.270 nan 0.000 0.503 274 A N 0.667 123.567 122.820 0.133 0.000 1.835 274 A HA -0.135 4.183 4.320 -0.003 0.000 0.213 274 A C 1.554 179.300 177.584 0.270 0.000 1.210 274 A CA 0.944 53.093 52.037 0.187 0.000 0.605 274 A CB -0.878 18.250 19.000 0.215 0.000 0.860 274 A HN 0.377 nan 8.150 nan 0.000 0.447 275 H N -2.557 116.562 119.070 0.081 0.000 2.426 275 H HA -0.164 4.391 4.556 -0.003 0.000 0.298 275 H C 1.925 177.241 175.328 -0.020 0.000 1.107 275 H CA 1.412 57.474 56.048 0.023 0.000 1.298 275 H CB -0.165 29.580 29.762 -0.028 0.000 1.377 275 H HN 0.511 nan 8.280 nan 0.000 0.519 276 F N 0.546 120.530 119.950 0.058 0.000 2.146 276 F HA -0.142 4.384 4.527 -0.003 0.000 0.298 276 F C 2.337 178.158 175.800 0.034 0.000 1.096 276 F CA 0.606 58.613 58.000 0.012 0.000 1.275 276 F CB -0.160 38.842 39.000 0.003 0.000 1.008 276 F HN 0.049 nan 8.300 nan 0.000 0.480 277 L N 0.082 121.454 121.223 0.249 0.000 2.191 277 L HA -0.172 4.166 4.340 -0.003 0.000 0.212 277 L C 1.774 178.705 176.870 0.102 0.000 1.103 277 L CA 1.612 56.544 54.840 0.155 0.000 0.769 277 L CB -0.774 41.358 42.059 0.122 0.000 0.908 277 L HN 0.024 nan 8.230 nan 0.000 0.438 278 Q N 0.080 119.933 119.800 0.089 0.000 2.466 278 Q HA 0.232 4.570 4.340 -0.003 0.000 0.210 278 Q C 1.540 177.551 176.000 0.018 0.000 0.961 278 Q CA 0.748 56.577 55.803 0.043 0.000 0.953 278 Q CB -0.261 28.492 28.738 0.025 0.000 1.011 278 Q HN 0.598 nan 8.270 nan 0.000 0.516 279 G N -0.812 108.001 108.800 0.022 0.000 2.199 279 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.254 279 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.254 279 G C 0.254 175.117 174.900 -0.061 0.000 0.982 279 G CA 0.108 45.207 45.100 -0.002 0.000 0.632 279 G HN 0.119 nan 8.290 nan 0.000 0.529 280 K N 0.819 121.149 120.400 -0.117 0.000 2.376 280 K HA 0.341 4.658 4.320 -0.003 0.000 0.257 280 K C -0.399 175.948 176.600 -0.422 0.000 0.939 280 K CA -1.007 55.173 56.287 -0.178 0.000 0.809 280 K CB 1.059 33.525 32.500 -0.057 0.000 1.121 280 K HN 0.138 nan 8.250 nan 0.000 0.425 281 N N 5.944 124.347 118.700 -0.496 0.000 2.411 281 N HA -0.037 4.701 4.740 -0.003 0.000 0.282 281 N C -1.600 173.482 175.510 -0.715 0.000 1.322 281 N CA -0.742 51.867 53.050 -0.734 0.000 0.943 281 N CB 0.760 39.034 38.487 -0.355 0.000 1.266 281 N HN 0.285 nan 8.380 nan 0.000 0.486 282 P HA -0.065 nan 4.420 nan 0.000 0.234 282 P C 0.122 176.864 177.300 -0.930 0.000 1.167 282 P CA 0.703 63.001 63.100 -1.336 0.000 0.763 282 P CB -0.084 31.134 31.700 -0.802 0.000 0.835 283 F N 0.205 120.017 119.950 -0.230 0.000 2.713 283 F HA 0.265 4.790 4.527 -0.003 0.000 0.294 283 F C 1.230 177.008 175.800 -0.037 0.000 1.152 283 F CA -0.138 57.850 58.000 -0.019 0.000 1.385 283 F CB 0.083 39.119 39.000 0.059 0.000 0.981 283 F HN -0.296 nan 8.300 nan 0.000 0.514 284 R N 1.684 122.190 120.500 0.011 0.000 2.629 284 R HA 0.258 4.596 4.340 -0.003 0.000 0.277 284 R C -2.798 173.592 176.300 0.149 0.000 1.637 284 R CA -1.663 54.473 56.100 0.061 0.000 1.663 284 R CB 0.294 30.602 30.300 0.012 0.000 1.228 284 R HN -0.009 nan 8.270 nan 0.000 0.632 285 P HA -0.017 nan 4.420 nan 0.000 0.268 285 P C -0.100 177.263 177.300 0.104 0.000 1.208 285 P CA -0.141 63.092 63.100 0.221 0.000 0.777 285 P CB 0.714 32.511 31.700 0.161 0.000 0.875 286 A N 2.425 125.270 122.820 0.042 0.000 2.592 286 A HA 0.274 4.592 4.320 -0.003 0.000 0.250 286 A C 1.602 179.170 177.584 -0.025 0.000 1.017 286 A CA 0.853 52.881 52.037 -0.016 0.000 0.794 286 A CB -1.746 17.214 19.000 -0.068 0.000 0.917 286 A HN 0.989 nan 8.150 nan 0.000 0.515 287 G N 1.163 109.944 108.800 -0.031 0.000 2.179 287 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.257 287 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.257 287 G C 0.205 175.052 174.900 -0.087 0.000 1.010 287 G CA 0.393 45.458 45.100 -0.058 0.000 0.736 287 G HN 1.875 nan 8.290 nan 0.000 0.513 288 L N 0.058 121.249 121.223 -0.053 0.000 2.529 288 L HA 0.544 4.882 4.340 -0.003 0.000 0.287 288 L C 0.310 177.101 176.870 -0.131 0.000 1.241 288 L CA 0.703 55.502 54.840 -0.068 0.000 0.857 288 L CB 0.869 42.925 42.059 -0.004 0.000 1.113 288 L HN 0.355 nan 8.230 nan 0.000 0.504 289 E N 3.153 123.233 120.200 -0.200 0.000 2.316 289 E HA 0.402 4.750 4.350 -0.003 0.000 0.254 289 E C -1.726 174.804 176.600 -0.116 0.000 0.902 289 E CA -0.515 55.731 56.400 -0.257 0.000 0.801 289 E CB 1.190 30.481 29.700 -0.682 0.000 1.270 289 E HN 0.395 nan 8.360 nan 0.000 0.414 290 V N 5.284 125.182 119.914 -0.027 0.000 2.385 290 V HA 0.276 4.394 4.120 -0.003 0.000 0.269 290 V C 0.435 176.574 176.094 0.075 0.000 1.043 290 V CA -0.726 61.594 62.300 0.034 0.000 0.906 290 V CB 1.133 32.974 31.823 0.030 0.000 0.995 290 V HN 0.588 nan 8.190 nan 0.000 0.467 291 V N 5.429 125.415 119.914 0.121 0.000 3.376 291 V HA 0.187 4.305 4.120 -0.003 0.000 0.303 291 V C 0.764 176.921 176.094 0.105 0.000 1.100 291 V CA 0.245 62.632 62.300 0.145 0.000 1.126 291 V CB 1.141 33.069 31.823 0.175 0.000 1.085 291 V HN 1.122 nan 8.190 nan 0.000 0.480 292 E N 0.069 120.339 120.200 0.116 0.000 3.387 292 E HA 0.254 4.602 4.350 -0.003 0.000 0.200 292 E C -0.076 176.531 176.600 0.011 0.000 1.248 292 E CA -0.437 56.005 56.400 0.069 0.000 1.240 292 E CB -0.148 29.639 29.700 0.145 0.000 2.409 292 E HN 0.700 nan 8.360 nan 0.000 0.533 293 H N 0.277 119.377 119.070 0.050 0.000 2.534 293 H HA 0.346 4.900 4.556 -0.003 0.000 0.364 293 H C 0.862 176.215 175.328 0.042 0.000 1.328 293 H CA 0.762 56.835 56.048 0.041 0.000 1.415 293 H CB 0.839 30.620 29.762 0.031 0.000 1.573 293 H HN 0.159 nan 8.280 nan 0.000 0.601 294 T N 0.508 115.159 114.554 0.162 0.000 2.701 294 T HA -0.166 4.182 4.350 -0.003 0.000 0.263 294 T C 1.748 176.489 174.700 0.067 0.000 1.040 294 T CA 1.388 63.541 62.100 0.088 0.000 1.147 294 T CB -0.093 68.811 68.868 0.060 0.000 0.865 294 T HN 0.708 nan 8.240 nan 0.000 0.426 295 E N 2.678 122.920 120.200 0.070 0.000 2.114 295 E HA -0.222 4.126 4.350 -0.003 0.000 0.199 295 E C 2.418 179.040 176.600 0.037 0.000 1.008 295 E CA 1.619 58.038 56.400 0.032 0.000 0.810 295 E CB -0.972 28.738 29.700 0.017 0.000 0.739 295 E HN 0.539 nan 8.360 nan 0.000 0.456 296 A N 1.390 124.253 122.820 0.073 0.000 1.908 296 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 296 A C 2.466 180.096 177.584 0.076 0.000 1.181 296 A CA 2.323 54.407 52.037 0.079 0.000 0.627 296 A CB -0.792 18.280 19.000 0.121 0.000 0.818 296 A HN 0.365 nan 8.150 nan 0.000 0.445 297 S N -0.511 115.244 115.700 0.091 0.000 2.348 297 S HA -0.167 4.301 4.470 -0.003 0.000 0.221 297 S C 1.988 176.644 174.600 0.093 0.000 1.033 297 S CA 1.542 59.813 58.200 0.119 0.000 1.010 297 S CB -0.291 62.980 63.200 0.119 0.000 0.891 297 S HN 0.458 nan 8.310 nan 0.000 0.442 298 K N 1.445 121.853 120.400 0.014 0.000 2.362 298 K HA 0.026 4.344 4.320 -0.003 0.000 0.202 298 K C 1.857 178.444 176.600 -0.021 0.000 1.045 298 K CA 1.007 57.275 56.287 -0.032 0.000 0.936 298 K CB -0.776 31.680 32.500 -0.072 0.000 0.747 298 K HN 0.493 nan 8.250 nan 0.000 0.467 299 A N 0.325 123.138 122.820 -0.010 0.000 2.208 299 A HA 0.071 4.389 4.320 -0.003 0.000 0.209 299 A C 1.827 179.369 177.584 -0.069 0.000 1.161 299 A CA 0.276 52.292 52.037 -0.035 0.000 0.782 299 A CB -0.174 18.814 19.000 -0.019 0.000 0.816 299 A HN 0.166 nan 8.150 nan 0.000 0.477 300 L N -0.260 120.925 121.223 -0.062 0.000 2.592 300 L HA 0.057 4.395 4.340 -0.003 0.000 0.227 300 L C 1.293 178.104 176.870 -0.099 0.000 1.127 300 L CA 0.012 54.745 54.840 -0.178 0.000 0.884 300 L CB -0.177 41.700 42.059 -0.304 0.000 1.065 300 L HN 0.364 nan 8.230 nan 0.000 0.457 301 N N 0.295 118.988 118.700 -0.012 0.000 2.415 301 N HA 0.020 4.758 4.740 -0.003 0.000 0.174 301 N C 1.644 177.094 175.510 -0.101 0.000 1.048 301 N CA 0.523 53.569 53.050 -0.006 0.000 0.895 301 N CB 0.272 38.733 38.487 -0.044 0.000 1.036 301 N HN 0.387 nan 8.380 nan 0.000 0.449 302 R N 0.763 121.198 120.500 -0.109 0.000 2.189 302 R HA 0.311 4.649 4.340 -0.003 0.000 0.203 302 R C 0.788 177.040 176.300 -0.079 0.000 1.012 302 R CA 0.079 56.118 56.100 -0.102 0.000 1.015 302 R CB 0.152 30.395 30.300 -0.095 0.000 0.938 302 R HN -0.023 nan 8.270 nan 0.000 0.472 303 A N 4.041 126.807 122.820 -0.090 0.000 2.440 303 A HA 0.270 4.588 4.320 -0.003 0.000 0.251 303 A C -2.030 175.505 177.584 -0.081 0.000 1.089 303 A CA -1.244 50.742 52.037 -0.085 0.000 0.779 303 A CB -0.058 18.871 19.000 -0.119 0.000 1.022 303 A HN 0.015 nan 8.150 nan 0.000 0.492 304 P HA 0.346 nan 4.420 nan 0.000 0.278 304 P C 0.402 177.680 177.300 -0.037 0.000 1.258 304 P CA -0.004 63.072 63.100 -0.041 0.000 0.811 304 P CB 1.107 32.791 31.700 -0.026 0.000 1.063 305 G N 0.835 109.617 108.800 -0.030 0.000 2.525 305 G HA2 0.455 4.413 3.960 -0.003 0.000 0.287 305 G HA3 0.455 4.413 3.960 -0.003 0.000 0.287 305 G C -2.317 172.578 174.900 -0.009 0.000 1.350 305 G CA -1.305 43.782 45.100 -0.021 0.000 1.039 305 G HN 0.436 nan 8.290 nan 0.000 0.513 306 P HA 0.336 nan 4.420 nan 0.000 0.274 306 P C -0.506 176.802 177.300 0.013 0.000 1.231 306 P CA 0.172 63.268 63.100 -0.006 0.000 0.790 306 P CB 1.219 32.911 31.700 -0.012 0.000 0.951 307 M N -0.459 119.147 119.600 0.011 0.000 2.660 307 M HA 0.440 4.918 4.480 -0.003 0.000 0.281 307 M C -2.163 174.157 176.300 0.034 0.000 1.131 307 M CA -0.955 54.379 55.300 0.057 0.000 0.858 307 M CB 1.394 34.033 32.600 0.066 0.000 1.732 307 M HN -0.078 nan 8.290 nan 0.000 0.516 308 V N 2.091 122.053 119.914 0.079 0.000 2.495 308 V HA 0.831 4.949 4.120 -0.003 0.000 0.298 308 V C -0.624 175.530 176.094 0.100 0.000 1.031 308 V CA -0.655 61.677 62.300 0.054 0.000 0.871 308 V CB 1.689 33.531 31.823 0.031 0.000 0.988 308 V HN 0.714 nan 8.190 nan 0.000 0.432 309 V N 5.831 125.770 119.914 0.041 0.000 2.656 309 V HA 0.600 4.718 4.120 -0.003 0.000 0.307 309 V C -0.871 175.261 176.094 0.064 0.000 1.051 309 V CA -0.586 61.732 62.300 0.030 0.000 0.893 309 V CB 1.991 33.704 31.823 -0.184 0.000 0.999 309 V HN 0.675 nan 8.190 nan 0.000 0.426 310 L N 4.111 125.395 121.223 0.102 0.000 2.376 310 L HA 0.935 5.273 4.340 -0.003 0.000 0.275 310 L C 0.041 176.983 176.870 0.119 0.000 0.987 310 L CA 0.017 54.918 54.840 0.102 0.000 0.828 310 L CB 1.715 43.835 42.059 0.101 0.000 1.249 310 L HN 0.836 nan 8.230 nan 0.000 0.409 311 A N 1.542 124.427 122.820 0.109 0.000 2.564 311 A HA 0.998 5.316 4.320 -0.003 0.000 0.288 311 A C -0.445 177.153 177.584 0.023 0.000 1.164 311 A CA -0.153 51.944 52.037 0.100 0.000 0.712 311 A CB 1.488 20.586 19.000 0.163 0.000 1.303 311 A HN 0.680 nan 8.150 nan 0.000 0.418 312 G N -0.585 108.216 108.800 0.001 0.000 2.644 312 G HA2 0.556 4.513 3.960 -0.003 0.000 0.307 312 G HA3 0.556 4.513 3.960 -0.003 0.000 0.307 312 G C -0.109 174.751 174.900 -0.066 0.000 1.250 312 G CA -0.166 44.900 45.100 -0.058 0.000 0.996 312 G HN 0.818 nan 8.290 nan 0.000 0.489 313 S N -1.361 114.287 115.700 -0.087 0.000 2.626 313 S HA 0.391 4.859 4.470 -0.003 0.000 0.257 313 S C 1.797 176.191 174.600 -0.343 0.000 1.288 313 S CA 0.186 58.297 58.200 -0.148 0.000 0.980 313 S CB 1.156 64.315 63.200 -0.068 0.000 0.975 313 S HN 0.859 nan 8.310 nan 0.000 0.577 314 G N 0.385 108.672 108.800 -0.856 0.000 2.394 314 G HA2 -0.088 3.870 3.960 -0.003 0.000 0.214 314 G HA3 -0.088 3.870 3.960 -0.003 0.000 0.214 314 G C 0.672 175.237 174.900 -0.559 0.000 1.176 314 G CA 0.364 44.646 45.100 -1.363 0.000 0.786 314 G HN 0.590 nan 8.290 nan 0.000 0.533 315 M N 1.085 120.509 119.600 -0.292 0.000 2.866 315 M HA 0.361 4.839 4.480 -0.003 0.000 0.231 315 M C 0.215 176.490 176.300 -0.041 0.000 1.302 315 M CA -0.076 55.205 55.300 -0.031 0.000 1.083 315 M CB -0.148 32.531 32.600 0.131 0.000 1.499 315 M HN 0.097 nan 8.290 nan 0.000 0.451 316 L N -0.388 120.799 121.223 -0.059 0.000 3.858 316 L HA -0.349 3.989 4.340 -0.003 0.000 0.425 316 L C 1.752 178.603 176.870 -0.032 0.000 1.177 316 L CA 0.243 55.067 54.840 -0.026 0.000 0.943 316 L CB -1.724 40.352 42.059 0.028 0.000 1.861 316 L HN 0.598 nan 8.230 nan 0.000 0.985 317 A N -0.658 122.145 122.820 -0.028 0.000 2.070 317 A HA 0.348 4.666 4.320 -0.003 0.000 0.220 317 A C 1.456 179.026 177.584 -0.023 0.000 1.159 317 A CA 1.976 54.009 52.037 -0.006 0.000 0.656 317 A CB -0.105 18.913 19.000 0.029 0.000 0.800 317 A HN 1.069 nan 8.150 nan 0.000 0.453 318 G N -4.258 104.512 108.800 -0.050 0.000 2.356 318 G HA2 0.529 4.487 3.960 -0.003 0.000 0.266 318 G HA3 0.529 4.487 3.960 -0.003 0.000 0.266 318 G C 0.489 175.329 174.900 -0.099 0.000 1.312 318 G CA 0.365 45.419 45.100 -0.077 0.000 0.922 318 G HN 2.124 nan 8.290 nan 0.000 0.480 319 G N -0.760 107.976 108.800 -0.107 0.000 2.527 319 G HA2 0.005 3.963 3.960 -0.003 0.000 0.227 319 G HA3 0.005 3.963 3.960 -0.003 0.000 0.227 319 G C 0.688 175.477 174.900 -0.185 0.000 1.291 319 G CA 0.911 45.957 45.100 -0.090 0.000 0.904 319 G HN 1.218 nan 8.290 nan 0.000 0.577 320 R N -0.762 119.689 120.500 -0.082 0.000 2.193 320 R HA 0.232 4.570 4.340 -0.003 0.000 0.213 320 R C 2.613 178.778 176.300 -0.224 0.000 1.055 320 R CA 1.204 57.279 56.100 -0.042 0.000 0.995 320 R CB -0.286 30.052 30.300 0.063 0.000 0.893 320 R HN 0.485 nan 8.270 nan 0.000 0.459 321 I N 0.589 121.065 120.570 -0.156 0.000 2.286 321 I HA -0.196 3.972 4.170 -0.003 0.000 0.248 321 I C 1.282 177.303 176.117 -0.159 0.000 1.115 321 I CA 1.482 62.724 61.300 -0.096 0.000 1.392 321 I CB 0.028 38.010 38.000 -0.031 0.000 1.065 321 I HN 0.146 nan 8.210 nan 0.000 0.418 322 L N -0.263 120.804 121.223 -0.260 0.000 2.456 322 L HA -0.164 4.174 4.340 -0.003 0.000 0.224 322 L C 2.229 178.936 176.870 -0.272 0.000 1.148 322 L CA 0.442 55.131 54.840 -0.252 0.000 0.825 322 L CB -1.010 40.880 42.059 -0.282 0.000 0.937 322 L HN 0.365 nan 8.230 nan 0.000 0.450 323 H N -1.316 117.631 119.070 -0.204 0.000 2.384 323 H HA -0.001 4.553 4.556 -0.003 0.000 0.300 323 H C 2.133 177.388 175.328 -0.122 0.000 1.057 323 H CA 1.057 56.980 56.048 -0.208 0.000 1.370 323 H CB -0.087 29.521 29.762 -0.255 0.000 1.417 323 H HN 0.371 nan 8.280 nan 0.000 0.527 324 H N -0.079 119.070 119.070 0.132 0.000 2.524 324 H HA -0.037 4.517 4.556 -0.003 0.000 0.282 324 H C 2.122 177.469 175.328 0.031 0.000 1.016 324 H CA 0.283 56.381 56.048 0.084 0.000 1.270 324 H CB -0.009 29.781 29.762 0.046 0.000 1.394 324 H HN 0.154 nan 8.280 nan 0.000 0.568 325 L N 0.753 122.019 121.223 0.073 0.000 2.209 325 L HA 0.005 4.343 4.340 -0.003 0.000 0.207 325 L C 2.378 179.231 176.870 -0.029 0.000 1.094 325 L CA 1.182 56.030 54.840 0.014 0.000 0.790 325 L CB -0.171 41.880 42.059 -0.013 0.000 0.932 325 L HN 0.031 nan 8.230 nan 0.000 0.447 326 K N -1.992 118.350 120.400 -0.096 0.000 2.228 326 K HA -0.108 4.210 4.320 -0.003 0.000 0.202 326 K C 1.642 178.087 176.600 -0.258 0.000 1.051 326 K CA 0.966 57.125 56.287 -0.214 0.000 0.960 326 K CB 0.117 32.415 32.500 -0.336 0.000 0.743 326 K HN 0.403 nan 8.250 nan 0.000 0.458 327 H N -1.977 117.123 119.070 0.050 0.000 2.545 327 H HA 0.167 4.721 4.556 -0.003 0.000 0.283 327 H C 0.935 176.281 175.328 0.030 0.000 0.997 327 H CA 0.858 56.930 56.048 0.040 0.000 1.269 327 H CB 0.628 30.419 29.762 0.049 0.000 1.451 327 H HN 0.190 nan 8.280 nan 0.000 0.508 328 G N 0.877 109.768 108.800 0.151 0.000 4.420 328 G HA2 0.343 4.301 3.960 -0.003 0.000 0.299 328 G HA3 0.343 4.301 3.960 -0.003 0.000 0.299 328 G C 0.410 175.332 174.900 0.038 0.000 1.343 328 G CA 0.024 45.172 45.100 0.081 0.000 1.272 328 G HN 0.169 nan 8.290 nan 0.000 0.610 329 L N 0.076 121.315 121.223 0.027 0.000 3.154 329 L HA 0.221 4.559 4.340 -0.003 0.000 0.280 329 L C 2.167 179.037 176.870 0.000 0.000 1.134 329 L CA 1.250 56.090 54.840 0.001 0.000 1.037 329 L CB 0.230 42.284 42.059 -0.008 0.000 1.571 329 L HN 0.174 nan 8.230 nan 0.000 0.576 330 S N -1.635 114.072 115.700 0.012 0.000 2.603 330 S HA 0.087 4.555 4.470 -0.003 0.000 0.220 330 S C 0.562 175.168 174.600 0.010 0.000 0.967 330 S CA -0.075 58.132 58.200 0.011 0.000 0.920 330 S CB -0.485 62.726 63.200 0.019 0.000 0.773 330 S HN 0.407 nan 8.310 nan 0.000 0.529 331 D N 2.531 122.937 120.400 0.011 0.000 2.232 331 D HA 0.312 4.950 4.640 -0.003 0.000 0.242 331 D C -1.517 174.784 176.300 0.002 0.000 1.093 331 D CA -2.468 51.537 54.000 0.008 0.000 0.845 331 D CB 1.941 42.747 40.800 0.010 0.000 1.124 331 D HN -0.027 nan 8.370 nan 0.000 0.467 332 P HA -0.075 nan 4.420 nan 0.000 0.223 332 P C 0.816 178.119 177.300 0.005 0.000 1.151 332 P CA 0.608 63.709 63.100 0.001 0.000 0.787 332 P CB 0.478 32.180 31.700 0.003 0.000 0.788 333 R N -1.097 119.406 120.500 0.005 0.000 2.276 333 R HA 0.078 4.416 4.340 -0.003 0.000 0.203 333 R C 1.094 177.398 176.300 0.007 0.000 1.017 333 R CA 0.189 56.293 56.100 0.006 0.000 1.010 333 R CB -0.336 29.965 30.300 0.001 0.000 0.900 333 R HN 0.270 nan 8.270 nan 0.000 0.469 334 N N 0.451 119.154 118.700 0.005 0.000 2.379 334 N HA 0.404 5.142 4.740 -0.003 0.000 0.260 334 N C -0.813 174.705 175.510 0.015 0.000 1.254 334 N CA 0.064 53.116 53.050 0.004 0.000 0.958 334 N CB 1.336 39.820 38.487 -0.004 0.000 1.208 334 N HN 0.055 nan 8.380 nan 0.000 0.532 335 A N 0.765 123.595 122.820 0.017 0.000 2.485 335 A HA 0.338 4.656 4.320 -0.003 0.000 0.285 335 A C -1.082 176.507 177.584 0.007 0.000 1.045 335 A CA -0.590 51.477 52.037 0.051 0.000 0.792 335 A CB 0.595 19.705 19.000 0.183 0.000 1.307 335 A HN 0.567 nan 8.150 nan 0.000 0.406 336 L N 3.261 124.425 121.223 -0.097 0.000 2.305 336 L HA 0.690 5.028 4.340 -0.003 0.000 0.281 336 L C -1.073 175.662 176.870 -0.225 0.000 1.085 336 L CA -0.558 54.153 54.840 -0.216 0.000 0.813 336 L CB 1.279 43.137 42.059 -0.335 0.000 1.157 336 L HN 0.480 nan 8.230 nan 0.000 0.436 337 V N 5.187 124.959 119.914 -0.236 0.000 2.443 337 V HA 0.314 4.432 4.120 -0.003 0.000 0.293 337 V C -0.633 175.323 176.094 -0.231 0.000 1.021 337 V CA -0.495 61.724 62.300 -0.134 0.000 0.848 337 V CB 1.489 33.334 31.823 0.037 0.000 0.998 337 V HN 0.424 nan 8.190 nan 0.000 0.424 338 F N 4.640 124.615 119.950 0.043 0.000 2.390 338 F HA 0.341 4.866 4.527 -0.003 0.000 0.361 338 F C 1.143 176.973 175.800 0.049 0.000 1.124 338 F CA -0.541 57.490 58.000 0.052 0.000 1.149 338 F CB 1.561 40.615 39.000 0.091 0.000 1.160 338 F HN 0.418 nan 8.300 nan 0.000 0.501 339 V N 0.833 120.859 119.914 0.187 0.000 2.992 339 V HA 0.373 4.491 4.120 -0.003 0.000 0.250 339 V C 1.045 177.389 176.094 0.416 0.000 1.090 339 V CA 0.806 63.145 62.300 0.066 0.000 1.101 339 V CB -0.814 30.885 31.823 -0.207 0.000 0.743 339 V HN 0.619 nan 8.190 nan 0.000 0.468 340 G N -1.417 107.658 108.800 0.459 0.000 2.552 340 G HA2 0.472 4.430 3.960 -0.003 0.000 0.318 340 G HA3 0.472 4.430 3.960 -0.003 0.000 0.318 340 G C -1.353 173.751 174.900 0.340 0.000 1.240 340 G CA -0.849 44.559 45.100 0.514 0.000 1.002 340 G HN 0.298 nan 8.290 nan 0.000 0.493 341 Y N 0.365 120.589 120.300 -0.127 0.000 2.359 341 Y HA 0.372 4.920 4.550 -0.003 0.000 0.330 341 Y C 0.122 175.946 175.900 -0.127 0.000 1.143 341 Y CA -0.133 57.736 58.100 -0.384 0.000 1.318 341 Y CB 0.981 39.220 38.460 -0.369 0.000 1.234 341 Y HN 0.203 nan 8.280 nan 0.000 0.522 342 Q N 8.594 127.903 119.800 -0.818 0.000 2.348 342 Q HA 0.335 4.673 4.340 -0.003 0.000 0.265 342 Q C -2.361 173.146 176.000 -0.822 0.000 0.998 342 Q CA -2.059 53.355 55.803 -0.648 0.000 0.831 342 Q CB 1.728 30.028 28.738 -0.729 0.000 1.251 342 Q HN 0.588 nan 8.270 nan 0.000 0.456 343 P HA 0.011 nan 4.420 nan 0.000 0.282 343 P C -0.626 176.622 177.300 -0.088 0.000 1.286 343 P CA -0.310 62.804 63.100 0.023 0.000 0.777 343 P CB 0.647 32.445 31.700 0.162 0.000 1.184 344 Q N -0.453 119.340 119.800 -0.011 0.000 2.278 344 Q HA 0.429 4.766 4.340 -0.003 0.000 0.257 344 Q C 0.741 176.727 176.000 -0.022 0.000 0.928 344 Q CA -0.187 55.599 55.803 -0.029 0.000 0.932 344 Q CB 0.685 29.419 28.738 -0.007 0.000 1.221 344 Q HN 0.912 nan 8.270 nan 0.000 0.434 345 G N 2.065 110.846 108.800 -0.032 0.000 2.232 345 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.226 345 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.226 345 G C 0.376 175.259 174.900 -0.028 0.000 0.996 345 G CA -0.248 44.838 45.100 -0.024 0.000 0.626 345 G HN 1.043 nan 8.290 nan 0.000 0.509 346 G N -0.209 108.567 108.800 -0.040 0.000 2.503 346 G HA2 0.567 4.525 3.960 -0.003 0.000 0.257 346 G HA3 0.567 4.525 3.960 -0.003 0.000 0.257 346 G C 1.133 176.002 174.900 -0.053 0.000 1.214 346 G CA 0.163 45.237 45.100 -0.044 0.000 0.839 346 G HN 0.987 nan 8.290 nan 0.000 0.559 347 L N 2.516 123.719 121.223 -0.035 0.000 2.211 347 L HA -0.096 4.242 4.340 -0.003 0.000 0.216 347 L C 2.481 179.342 176.870 -0.015 0.000 1.092 347 L CA 2.837 57.666 54.840 -0.017 0.000 0.767 347 L CB -0.681 41.376 42.059 -0.004 0.000 0.894 347 L HN 0.605 nan 8.230 nan 0.000 0.437 348 G N -1.181 107.570 108.800 -0.083 0.000 2.453 348 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.215 348 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.215 348 G C 1.631 176.437 174.900 -0.157 0.000 1.201 348 G CA 0.950 45.933 45.100 -0.196 0.000 0.784 348 G HN 0.655 nan 8.290 nan 0.000 0.545 349 A N 0.876 123.594 122.820 -0.170 0.000 1.958 349 A HA -0.162 4.156 4.320 -0.003 0.000 0.221 349 A C 2.174 179.731 177.584 -0.045 0.000 1.178 349 A CA 2.245 54.214 52.037 -0.114 0.000 0.642 349 A CB -0.462 18.479 19.000 -0.098 0.000 0.816 349 A HN 0.540 nan 8.150 nan 0.000 0.453 350 E N -0.480 119.704 120.200 -0.026 0.000 2.047 350 E HA -0.112 4.236 4.350 -0.003 0.000 0.191 350 E C 1.894 178.507 176.600 0.022 0.000 0.987 350 E CA 1.198 57.597 56.400 -0.002 0.000 0.799 350 E CB -0.303 29.396 29.700 -0.002 0.000 0.752 350 E HN 0.726 nan 8.360 nan 0.000 0.449 351 I N 1.155 121.757 120.570 0.054 0.000 2.361 351 I HA -0.253 3.915 4.170 -0.003 0.000 0.251 351 I C 2.236 178.412 176.117 0.100 0.000 1.133 351 I CA 1.029 62.386 61.300 0.095 0.000 1.413 351 I CB -0.251 37.865 38.000 0.194 0.000 1.073 351 I HN 0.120 nan 8.210 nan 0.000 0.424 352 I N 0.762 121.388 120.570 0.095 0.000 2.617 352 I HA -0.150 4.018 4.170 -0.003 0.000 0.256 352 I C 2.696 178.836 176.117 0.038 0.000 1.167 352 I CA 0.782 62.130 61.300 0.080 0.000 1.469 352 I CB -0.389 37.636 38.000 0.043 0.000 1.098 352 I HN 0.126 nan 8.210 nan 0.000 0.436 353 A N 0.556 123.389 122.820 0.022 0.000 2.125 353 A HA -0.180 4.138 4.320 -0.003 0.000 0.219 353 A C 1.521 179.114 177.584 0.014 0.000 1.156 353 A CA 0.759 52.804 52.037 0.013 0.000 0.671 353 A CB -0.339 18.665 19.000 0.006 0.000 0.794 353 A HN 0.458 nan 8.150 nan 0.000 0.459 354 R N -1.750 118.760 120.500 0.017 0.000 3.423 354 R HA -0.103 4.235 4.340 -0.003 0.000 0.271 354 R C -2.402 173.901 176.300 0.006 0.000 1.093 354 R CA 0.720 56.826 56.100 0.010 0.000 0.730 354 R CB -2.463 27.842 30.300 0.007 0.000 1.190 354 R HN 0.511 nan 8.270 nan 0.000 0.437 355 P HA 0.160 nan 4.420 nan 0.000 0.274 355 P C -1.849 175.452 177.300 0.002 0.000 1.246 355 P CA -1.051 62.052 63.100 0.004 0.000 0.795 355 P CB 0.681 32.383 31.700 0.003 0.000 1.006 356 P HA -0.001 nan 4.420 nan 0.000 0.223 356 P C 0.137 177.437 177.300 -0.001 0.000 1.151 356 P CA 1.158 64.258 63.100 0.000 0.000 0.787 356 P CB 0.287 31.988 31.700 0.001 0.000 0.788 357 A N -0.734 122.086 122.820 -0.001 0.000 2.517 357 A HA 0.557 4.875 4.320 -0.003 0.000 0.297 357 A C -1.121 176.462 177.584 -0.002 0.000 1.050 357 A CA -0.480 51.556 52.037 -0.002 0.000 0.694 357 A CB 1.691 20.690 19.000 -0.002 0.000 1.277 357 A HN -0.150 nan 8.150 nan 0.000 0.400 358 V N 1.932 121.844 119.914 -0.003 0.000 2.715 358 V HA 0.549 4.667 4.120 -0.003 0.000 0.310 358 V C 0.358 176.446 176.094 -0.009 0.000 1.054 358 V CA -0.818 61.480 62.300 -0.003 0.000 0.928 358 V CB 1.881 33.706 31.823 0.003 0.000 1.007 358 V HN 0.899 nan 8.190 nan 0.000 0.437 359 R N 3.207 123.701 120.500 -0.010 0.000 2.265 359 R HA 0.661 4.999 4.340 -0.003 0.000 0.314 359 R C -1.241 175.047 176.300 -0.021 0.000 1.053 359 R CA -0.204 55.887 56.100 -0.015 0.000 0.931 359 R CB 0.629 30.922 30.300 -0.013 0.000 1.024 359 R HN 0.626 nan 8.270 nan 0.000 0.457 360 I N 5.208 125.760 120.570 -0.031 0.000 2.548 360 I HA 0.114 4.282 4.170 -0.003 0.000 0.287 360 I C 0.263 176.350 176.117 -0.050 0.000 1.103 360 I CA -0.709 60.564 61.300 -0.044 0.000 1.049 360 I CB 1.929 39.895 38.000 -0.056 0.000 1.232 360 I HN 0.676 nan 8.210 nan 0.000 0.429 361 L N 6.302 127.497 121.223 -0.048 0.000 3.660 361 L HA -0.250 4.088 4.340 -0.003 0.000 0.440 361 L C 1.024 177.881 176.870 -0.022 0.000 1.262 361 L CA 0.821 55.639 54.840 -0.037 0.000 0.837 361 L CB -1.824 40.212 42.059 -0.038 0.000 1.689 361 L HN 1.179 nan 8.230 nan 0.000 0.890 362 G N -0.239 108.549 108.800 -0.019 0.000 2.246 362 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.273 362 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.273 362 G C -0.030 174.862 174.900 -0.012 0.000 1.055 362 G CA 0.786 45.879 45.100 -0.012 0.000 0.851 362 G HN 0.641 nan 8.290 nan 0.000 0.500 363 E N -1.304 118.885 120.200 -0.019 0.000 2.372 363 E HA 0.437 4.785 4.350 -0.003 0.000 0.279 363 E C -1.065 175.524 176.600 -0.019 0.000 0.946 363 E CA -0.868 55.521 56.400 -0.018 0.000 0.769 363 E CB 1.262 30.947 29.700 -0.025 0.000 1.230 363 E HN 0.072 nan 8.360 nan 0.000 0.442 364 E N 1.549 121.741 120.200 -0.012 0.000 1.963 364 E HA 0.196 4.544 4.350 -0.003 0.000 0.274 364 E C -1.228 175.366 176.600 -0.010 0.000 1.061 364 E CA -0.173 56.221 56.400 -0.010 0.000 0.847 364 E CB 1.164 30.861 29.700 -0.005 0.000 1.083 364 E HN 0.158 nan 8.360 nan 0.000 0.402 365 V N 5.996 125.901 119.914 -0.016 0.000 2.432 365 V HA 0.385 4.503 4.120 -0.003 0.000 0.271 365 V C -2.368 173.722 176.094 -0.008 0.000 1.046 365 V CA -2.487 59.804 62.300 -0.015 0.000 0.945 365 V CB 1.258 33.065 31.823 -0.028 0.000 0.992 365 V HN 0.538 nan 8.190 nan 0.000 0.471 366 P HA 0.114 nan 4.420 nan 0.000 0.271 366 P C -0.461 176.837 177.300 -0.004 0.000 1.233 366 P CA -0.196 62.903 63.100 -0.001 0.000 0.764 366 P CB 0.541 32.243 31.700 0.002 0.000 0.825 367 L N 5.173 126.393 121.223 -0.006 0.000 2.437 367 L HA 0.157 4.495 4.340 -0.003 0.000 0.243 367 L C 1.130 177.992 176.870 -0.014 0.000 1.346 367 L CA 0.595 55.429 54.840 -0.010 0.000 1.233 367 L CB -0.852 41.202 42.059 -0.007 0.000 1.436 367 L HN 0.233 nan 8.230 nan 0.000 0.416 368 R N 1.720 122.212 120.500 -0.013 0.000 2.189 368 R HA 0.319 4.657 4.340 -0.003 0.000 0.203 368 R C 0.925 177.212 176.300 -0.021 0.000 1.012 368 R CA 0.478 56.571 56.100 -0.012 0.000 1.015 368 R CB 0.074 30.371 30.300 -0.005 0.000 0.938 368 R HN 0.616 nan 8.270 nan 0.000 0.472 369 A N 1.778 124.582 122.820 -0.027 0.000 2.462 369 A HA 0.169 4.487 4.320 -0.003 0.000 0.243 369 A C 0.315 177.853 177.584 -0.078 0.000 1.076 369 A CA -0.223 51.791 52.037 -0.038 0.000 0.773 369 A CB 0.296 19.274 19.000 -0.037 0.000 1.010 369 A HN 0.341 nan 8.150 nan 0.000 0.493 370 S N 1.235 116.876 115.700 -0.098 0.000 2.549 370 S HA 0.434 4.902 4.470 -0.003 0.000 0.279 370 S C -0.136 174.203 174.600 -0.436 0.000 1.321 370 S CA -0.654 57.408 58.200 -0.230 0.000 1.054 370 S CB 0.776 63.870 63.200 -0.177 0.000 0.899 370 S HN 0.721 nan 8.310 nan 0.000 0.497 371 V N 4.602 124.238 119.914 -0.463 0.000 2.427 371 V HA 0.439 4.557 4.120 -0.003 0.000 0.286 371 V C -0.262 175.521 176.094 -0.518 0.000 1.034 371 V CA -0.573 61.492 62.300 -0.392 0.000 0.893 371 V CB 0.824 32.572 31.823 -0.126 0.000 0.982 371 V HN 0.909 nan 8.190 nan 0.000 0.452 372 H N 1.836 120.895 119.070 -0.019 0.000 2.679 372 H HA 0.526 5.080 4.556 -0.003 0.000 0.360 372 H C -0.597 174.782 175.328 0.086 0.000 1.105 372 H CA -0.489 55.579 56.048 0.032 0.000 1.196 372 H CB 2.354 32.125 29.762 0.015 0.000 1.636 372 H HN 0.541 nan 8.280 nan 0.000 0.531 373 T N 3.623 118.328 114.554 0.252 0.000 2.855 373 T HA 0.445 4.793 4.350 -0.003 0.000 0.281 373 T C 0.567 175.360 174.700 0.156 0.000 1.007 373 T CA -0.765 61.489 62.100 0.257 0.000 1.009 373 T CB 0.873 69.896 68.868 0.260 0.000 0.983 373 T HN 0.321 nan 8.240 nan 0.000 0.455 374 L N 2.614 123.903 121.223 0.110 0.000 2.502 374 L HA 0.390 4.728 4.340 -0.003 0.000 0.247 374 L C 1.637 178.377 176.870 -0.216 0.000 1.180 374 L CA -0.872 53.984 54.840 0.026 0.000 0.956 374 L CB 0.571 42.663 42.059 0.056 0.000 1.282 374 L HN 0.904 nan 8.230 nan 0.000 0.470 375 G N 0.565 109.149 108.800 -0.359 0.000 2.687 375 G HA2 -0.095 3.863 3.960 -0.003 0.000 0.209 375 G HA3 -0.095 3.863 3.960 -0.003 0.000 0.209 375 G C 1.168 175.618 174.900 -0.750 0.000 1.146 375 G CA 0.836 45.372 45.100 -0.940 0.000 0.787 375 G HN 0.709 nan 8.290 nan 0.000 0.532 376 G N 0.194 108.778 108.800 -0.359 0.000 2.490 376 G HA2 0.067 4.025 3.960 -0.003 0.000 0.211 376 G HA3 0.067 4.025 3.960 -0.003 0.000 0.211 376 G C 1.150 175.972 174.900 -0.131 0.000 1.159 376 G CA -0.146 44.837 45.100 -0.195 0.000 0.819 376 G HN 0.317 nan 8.290 nan 0.000 0.539 377 F N 1.211 121.088 119.950 -0.122 0.000 2.771 377 F HA 0.252 4.776 4.527 -0.004 0.000 0.299 377 F C 0.822 176.694 175.800 0.120 0.000 1.177 377 F CA -0.655 57.381 58.000 0.059 0.000 1.450 377 F CB -0.596 38.421 39.000 0.028 0.000 1.114 377 F HN 0.077 nan 8.300 nan 0.000 0.587 378 Y N -0.152 120.151 120.300 0.005 0.000 2.683 378 Y HA 0.028 4.576 4.550 -0.003 0.000 0.340 378 Y C 1.724 177.521 175.900 -0.172 0.000 1.245 378 Y CA -0.427 57.614 58.100 -0.098 0.000 1.485 378 Y CB 0.553 38.781 38.460 -0.387 0.000 1.328 378 Y HN 0.081 nan 8.280 nan 0.000 0.603 379 G N 2.120 110.996 108.800 0.126 0.000 2.551 379 G HA2 -0.111 3.847 3.960 -0.003 0.000 0.214 379 G HA3 -0.111 3.847 3.960 -0.003 0.000 0.214 379 G C 0.294 175.182 174.900 -0.020 0.000 1.250 379 G CA -0.049 45.056 45.100 0.009 0.000 0.825 379 G HN 0.632 nan 8.290 nan 0.000 0.549 380 H N 0.990 120.128 119.070 0.113 0.000 2.998 380 H HA 0.246 4.800 4.556 -0.003 0.000 0.353 380 H C 0.807 176.091 175.328 -0.074 0.000 1.099 380 H CA 0.328 56.379 56.048 0.006 0.000 1.393 380 H CB 0.432 30.294 29.762 0.167 0.000 1.343 380 H HN 0.343 nan 8.280 nan 0.000 0.609 381 A N 2.699 125.534 122.820 0.025 0.000 2.491 381 A HA 0.303 4.621 4.320 -0.003 0.000 0.261 381 A C 1.163 178.723 177.584 -0.040 0.000 1.101 381 A CA 0.209 52.236 52.037 -0.015 0.000 0.772 381 A CB -0.245 18.691 19.000 -0.107 0.000 1.043 381 A HN 0.781 nan 8.150 nan 0.000 0.501 382 G N 0.819 109.577 108.800 -0.068 0.000 2.664 382 G HA2 0.209 4.167 3.960 -0.003 0.000 0.242 382 G HA3 0.209 4.167 3.960 -0.003 0.000 0.242 382 G C 0.770 175.604 174.900 -0.110 0.000 1.225 382 G CA 0.387 45.279 45.100 -0.346 0.000 0.849 382 G HN 0.980 nan 8.290 nan 0.000 0.581 383 Q N -0.011 119.744 119.800 -0.075 0.000 2.082 383 Q HA -0.270 4.068 4.340 -0.003 0.000 0.211 383 Q C 2.139 178.140 176.000 0.003 0.000 1.002 383 Q CA 2.505 58.304 55.803 -0.006 0.000 0.868 383 Q CB -0.258 28.487 28.738 0.011 0.000 0.931 383 Q HN 0.792 nan 8.270 nan 0.000 0.414 384 D N -0.449 119.951 120.400 -0.000 0.000 2.190 384 D HA -0.234 4.404 4.640 -0.003 0.000 0.200 384 D C 1.325 177.639 176.300 0.024 0.000 0.992 384 D CA 1.666 55.676 54.000 0.017 0.000 0.854 384 D CB -0.396 40.418 40.800 0.022 0.000 0.936 384 D HN 0.543 nan 8.370 nan 0.000 0.462 385 E N -0.212 119.996 120.200 0.014 0.000 2.033 385 E HA -0.069 4.279 4.350 -0.003 0.000 0.189 385 E C 2.293 178.916 176.600 0.038 0.000 0.979 385 E CA 0.170 56.582 56.400 0.021 0.000 0.802 385 E CB -0.075 29.623 29.700 -0.003 0.000 0.763 385 E HN 0.153 nan 8.360 nan 0.000 0.449 386 L N 1.084 122.317 121.223 0.017 0.000 2.051 386 L HA -0.229 4.109 4.340 -0.003 0.000 0.214 386 L C 2.370 179.298 176.870 0.096 0.000 1.076 386 L CA 1.530 56.394 54.840 0.040 0.000 0.758 386 L CB -0.899 41.173 42.059 0.021 0.000 0.890 386 L HN 0.158 nan 8.230 nan 0.000 0.433 387 L N -1.110 120.152 121.223 0.065 0.000 2.083 387 L HA -0.218 4.120 4.340 -0.003 0.000 0.209 387 L C 2.176 179.088 176.870 0.069 0.000 1.083 387 L CA 0.958 55.834 54.840 0.060 0.000 0.752 387 L CB -0.627 41.456 42.059 0.039 0.000 0.899 387 L HN 0.252 nan 8.230 nan 0.000 0.433 388 D N -0.913 119.534 120.400 0.080 0.000 2.097 388 D HA -0.212 4.426 4.640 -0.003 0.000 0.195 388 D C 1.710 178.075 176.300 0.109 0.000 0.989 388 D CA 1.047 55.094 54.000 0.078 0.000 0.827 388 D CB -0.255 40.592 40.800 0.077 0.000 0.966 388 D HN 0.291 nan 8.370 nan 0.000 0.456 389 W N 1.109 122.368 121.300 -0.068 0.000 2.353 389 W HA -0.120 4.538 4.660 -0.003 0.000 0.319 389 W C 1.797 178.257 176.519 -0.099 0.000 1.207 389 W CA 0.804 58.086 57.345 -0.105 0.000 1.291 389 W CB -0.358 29.021 29.460 -0.135 0.000 1.159 389 W HN -0.092 nan 8.180 nan 0.000 0.478 390 L N 0.984 122.303 121.223 0.159 0.000 2.549 390 L HA -0.107 4.231 4.340 -0.003 0.000 0.230 390 L C 0.992 177.836 176.870 -0.044 0.000 1.162 390 L CA 1.156 56.013 54.840 0.028 0.000 0.834 390 L CB -2.373 39.738 42.059 0.087 0.000 0.947 390 L HN 0.172 nan 8.230 nan 0.000 0.452 391 Q N 0.766 120.543 119.800 -0.038 0.000 2.320 391 Q HA 0.212 4.550 4.340 -0.003 0.000 0.311 391 Q C 1.265 177.219 176.000 -0.077 0.000 1.083 391 Q CA 1.297 57.073 55.803 -0.045 0.000 1.001 391 Q CB 0.109 28.826 28.738 -0.035 0.000 1.074 391 Q HN 0.441 nan 8.270 nan 0.000 0.379 392 G N 2.879 111.646 108.800 -0.055 0.000 2.225 392 G HA2 -0.225 3.732 3.960 -0.003 0.000 0.254 392 G HA3 -0.225 3.732 3.960 -0.003 0.000 0.254 392 G C -0.394 174.467 174.900 -0.065 0.000 0.988 392 G CA 0.161 45.226 45.100 -0.059 0.000 0.625 392 G HN 0.631 nan 8.290 nan 0.000 0.527 393 E N 1.187 121.343 120.200 -0.074 0.000 2.289 393 E HA 0.275 4.623 4.350 -0.003 0.000 0.278 393 E C -1.035 175.542 176.600 -0.039 0.000 1.032 393 E CA -1.265 55.094 56.400 -0.068 0.000 0.854 393 E CB 1.905 31.554 29.700 -0.086 0.000 1.046 393 E HN 0.291 nan 8.360 nan 0.000 0.409 394 P HA -0.080 nan 4.420 nan 0.000 0.215 394 P C 0.120 177.412 177.300 -0.014 0.000 1.157 394 P CA 1.037 64.125 63.100 -0.020 0.000 0.856 394 P CB 0.680 32.368 31.700 -0.020 0.000 0.786 395 R N 0.057 120.549 120.500 -0.013 0.000 2.514 395 R HA 0.600 4.938 4.340 -0.003 0.000 0.301 395 R C -0.995 175.305 176.300 -0.000 0.000 0.962 395 R CA -0.747 55.349 56.100 -0.006 0.000 0.882 395 R CB 2.512 32.808 30.300 -0.007 0.000 1.143 395 R HN -0.087 nan 8.270 nan 0.000 0.452 396 V N 3.043 122.962 119.914 0.007 0.000 2.567 396 V HA 0.215 4.333 4.120 -0.003 0.000 0.298 396 V C -0.393 175.712 176.094 0.019 0.000 1.047 396 V CA -0.887 61.425 62.300 0.020 0.000 0.880 396 V CB 2.172 34.012 31.823 0.028 0.000 1.009 396 V HN 0.447 nan 8.190 nan 0.000 0.429 397 V N 6.123 126.049 119.914 0.019 0.000 2.333 397 V HA 0.409 4.527 4.120 -0.003 0.000 0.274 397 V C -0.134 175.974 176.094 0.023 0.000 1.028 397 V CA -0.507 61.799 62.300 0.009 0.000 0.851 397 V CB 1.371 33.186 31.823 -0.014 0.000 1.000 397 V HN 0.562 nan 8.190 nan 0.000 0.456 398 L N 6.727 127.968 121.223 0.029 0.000 2.371 398 L HA 0.622 4.960 4.340 -0.003 0.000 0.272 398 L C 0.245 177.148 176.870 0.055 0.000 1.124 398 L CA 0.513 55.380 54.840 0.045 0.000 0.816 398 L CB 1.435 43.517 42.059 0.039 0.000 1.129 398 L HN 0.626 nan 8.230 nan 0.000 0.448 399 V N -0.690 119.279 119.914 0.091 0.000 3.103 399 V HA 0.575 4.693 4.120 -0.003 0.000 0.311 399 V C -0.213 176.006 176.094 0.208 0.000 1.322 399 V CA -1.022 61.364 62.300 0.143 0.000 1.063 399 V CB 1.454 33.382 31.823 0.175 0.000 1.090 399 V HN 0.851 nan 8.190 nan 0.000 0.462 400 H N 0.382 119.514 119.070 0.103 0.000 2.862 400 H HA 0.034 4.587 4.556 -0.003 0.000 0.299 400 H C -0.175 175.132 175.328 -0.035 0.000 0.877 400 H CA 1.730 57.812 56.048 0.057 0.000 0.955 400 H CB -0.894 28.926 29.762 0.098 0.000 1.579 400 H HN 2.421 nan 8.280 nan 0.000 0.321 401 G N 3.575 112.282 108.800 -0.155 0.000 2.329 401 G HA2 0.105 4.063 3.960 -0.003 0.000 0.308 401 G HA3 0.105 4.063 3.960 -0.003 0.000 0.308 401 G C -0.990 173.839 174.900 -0.119 0.000 1.587 401 G CA -0.434 44.573 45.100 -0.156 0.000 0.978 401 G HN 0.442 nan 8.290 nan 0.000 0.685 402 E N 0.017 120.133 120.200 -0.140 0.000 2.437 402 E HA 0.089 4.437 4.350 -0.003 0.000 0.263 402 E C 1.231 177.796 176.600 -0.058 0.000 1.030 402 E CA 0.358 56.701 56.400 -0.094 0.000 0.934 402 E CB 1.397 31.039 29.700 -0.097 0.000 0.943 402 E HN 0.641 nan 8.360 nan 0.000 0.444 403 E N 2.570 122.747 120.200 -0.038 0.000 2.070 403 E HA -0.275 4.073 4.350 -0.003 0.000 0.197 403 E C 1.221 177.809 176.600 -0.020 0.000 1.004 403 E CA 1.541 57.928 56.400 -0.021 0.000 0.805 403 E CB 0.189 29.880 29.700 -0.016 0.000 0.744 403 E HN 0.499 nan 8.360 nan 0.000 0.451 404 E N 0.036 120.222 120.200 -0.022 0.000 2.110 404 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 404 E C 2.125 178.714 176.600 -0.018 0.000 0.988 404 E CA 0.734 57.125 56.400 -0.015 0.000 0.804 404 E CB 0.070 29.762 29.700 -0.012 0.000 0.745 404 E HN 0.104 nan 8.360 nan 0.000 0.458 405 K N 0.675 121.054 120.400 -0.036 0.000 1.985 405 K HA -0.155 4.163 4.320 -0.003 0.000 0.210 405 K C 2.231 178.816 176.600 -0.025 0.000 1.047 405 K CA 0.899 57.160 56.287 -0.044 0.000 0.932 405 K CB -0.608 31.832 32.500 -0.100 0.000 0.716 405 K HN 0.065 nan 8.250 nan 0.000 0.439 406 L N 1.307 122.516 121.223 -0.023 0.000 2.013 406 L HA -0.200 4.138 4.340 -0.003 0.000 0.212 406 L C 2.413 179.285 176.870 0.003 0.000 1.073 406 L CA 1.358 56.196 54.840 -0.004 0.000 0.753 406 L CB -0.898 41.163 42.059 0.003 0.000 0.890 406 L HN 0.130 nan 8.230 nan 0.000 0.432 407 L N -0.739 120.484 121.223 0.000 0.000 2.042 407 L HA -0.231 4.107 4.340 -0.003 0.000 0.210 407 L C 2.696 179.570 176.870 0.007 0.000 1.076 407 L CA 2.108 56.950 54.840 0.004 0.000 0.749 407 L CB -1.757 40.303 42.059 0.001 0.000 0.893 407 L HN 0.347 nan 8.230 nan 0.000 0.432 408 A N -0.513 122.311 122.820 0.005 0.000 1.908 408 A HA -0.236 4.082 4.320 -0.003 0.000 0.218 408 A C 2.396 179.989 177.584 0.014 0.000 1.181 408 A CA 1.836 53.879 52.037 0.011 0.000 0.627 408 A CB -0.675 18.332 19.000 0.011 0.000 0.818 408 A HN 0.410 nan 8.150 nan 0.000 0.445 409 L N -0.918 120.314 121.223 0.015 0.000 2.023 409 L HA -0.034 4.304 4.340 -0.003 0.000 0.205 409 L C 2.645 179.526 176.870 0.019 0.000 1.073 409 L CA 1.491 56.343 54.840 0.020 0.000 0.745 409 L CB -0.941 41.131 42.059 0.023 0.000 0.900 409 L HN 0.448 nan 8.230 nan 0.000 0.435 410 G N 0.007 108.817 108.800 0.017 0.000 2.545 410 G HA2 -0.392 3.566 3.960 -0.003 0.000 0.222 410 G HA3 -0.392 3.566 3.960 -0.003 0.000 0.222 410 G C 1.643 176.550 174.900 0.013 0.000 1.126 410 G CA 1.307 46.416 45.100 0.015 0.000 0.754 410 G HN 0.387 nan 8.290 nan 0.000 0.583 411 K N -0.058 120.350 120.400 0.012 0.000 2.002 411 K HA 0.021 4.338 4.320 -0.003 0.000 0.209 411 K C 2.591 179.198 176.600 0.012 0.000 1.048 411 K CA 1.065 57.359 56.287 0.011 0.000 0.930 411 K CB -0.303 32.204 32.500 0.011 0.000 0.714 411 K HN 0.360 nan 8.250 nan 0.000 0.438 412 L N 1.075 122.306 121.223 0.014 0.000 2.012 412 L HA -0.222 4.116 4.340 -0.003 0.000 0.210 412 L C 2.495 179.374 176.870 0.014 0.000 1.073 412 L CA 1.107 55.956 54.840 0.015 0.000 0.748 412 L CB -0.491 41.579 42.059 0.018 0.000 0.891 412 L HN 0.252 nan 8.230 nan 0.000 0.431 413 L N -0.274 120.958 121.223 0.016 0.000 2.043 413 L HA -0.258 4.080 4.340 -0.003 0.000 0.212 413 L C 2.891 179.767 176.870 0.010 0.000 1.075 413 L CA 1.345 56.194 54.840 0.015 0.000 0.752 413 L CB -0.786 41.284 42.059 0.019 0.000 0.891 413 L HN 0.283 nan 8.230 nan 0.000 0.432 414 A N 0.318 123.143 122.820 0.009 0.000 1.933 414 A HA -0.199 4.119 4.320 -0.003 0.000 0.218 414 A C 2.263 179.850 177.584 0.005 0.000 1.175 414 A CA 1.785 53.826 52.037 0.006 0.000 0.628 414 A CB -0.733 18.270 19.000 0.006 0.000 0.814 414 A HN 0.547 nan 8.150 nan 0.000 0.444 415 L N -1.907 119.320 121.223 0.007 0.000 2.376 415 L HA 0.107 4.445 4.340 -0.003 0.000 0.219 415 L C 2.075 178.948 176.870 0.005 0.000 1.133 415 L CA 1.558 56.401 54.840 0.006 0.000 0.816 415 L CB -0.210 41.853 42.059 0.008 0.000 0.933 415 L HN 0.323 nan 8.230 nan 0.000 0.449 416 R N 0.097 120.600 120.500 0.005 0.000 2.313 416 R HA 0.133 4.471 4.340 -0.003 0.000 0.199 416 R C 1.320 177.620 176.300 -0.000 0.000 0.958 416 R CA 0.795 56.897 56.100 0.003 0.000 1.047 416 R CB 0.021 30.324 30.300 0.004 0.000 0.955 416 R HN 0.640 nan 8.270 nan 0.000 0.481 417 G N -0.264 108.536 108.800 -0.000 0.000 2.234 417 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.235 417 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.235 417 G C -0.168 174.730 174.900 -0.003 0.000 0.997 417 G CA -0.103 44.996 45.100 -0.002 0.000 0.623 417 G HN 0.423 nan 8.290 nan 0.000 0.514 418 Q N 0.693 120.491 119.800 -0.003 0.000 2.327 418 Q HA 0.418 4.756 4.340 -0.003 0.000 0.254 418 Q C 0.151 176.150 176.000 -0.001 0.000 0.952 418 Q CA -0.081 55.720 55.803 -0.003 0.000 0.884 418 Q CB 1.055 29.792 28.738 -0.002 0.000 1.224 418 Q HN 0.472 nan 8.270 nan 0.000 0.422 419 E N 2.729 122.927 120.200 -0.002 0.000 1.932 419 E HA 0.149 4.497 4.350 -0.003 0.000 0.275 419 E C -0.941 175.660 176.600 0.002 0.000 1.159 419 E CA -0.291 56.108 56.400 -0.001 0.000 0.905 419 E CB 0.632 30.330 29.700 -0.003 0.000 1.059 419 E HN 0.334 nan 8.360 nan 0.000 0.400 420 V N 3.524 123.441 119.914 0.005 0.000 3.170 420 V HA 0.612 4.730 4.120 -0.003 0.000 0.309 420 V C -0.340 175.757 176.094 0.006 0.000 1.071 420 V CA 0.122 62.426 62.300 0.008 0.000 1.063 420 V CB 1.817 33.646 31.823 0.011 0.000 1.123 420 V HN 0.726 nan 8.190 nan 0.000 0.464 421 S N 2.398 118.103 115.700 0.008 0.000 2.627 421 S HA 0.592 5.060 4.470 -0.003 0.000 0.268 421 S C -2.196 172.409 174.600 0.008 0.000 1.130 421 S CA -0.602 57.601 58.200 0.005 0.000 0.819 421 S CB 1.200 64.400 63.200 -0.000 0.000 1.100 421 S HN 0.661 nan 8.310 nan 0.000 0.465 422 L N 2.523 123.750 121.223 0.008 0.000 2.356 422 L HA 0.796 5.134 4.340 -0.003 0.000 0.277 422 L C 0.526 177.403 176.870 0.012 0.000 0.996 422 L CA -0.183 54.665 54.840 0.013 0.000 0.822 422 L CB 1.288 43.355 42.059 0.015 0.000 1.256 422 L HN 0.897 nan 8.230 nan 0.000 0.413 423 A N 3.865 126.695 122.820 0.016 0.000 2.546 423 A HA 0.351 4.669 4.320 -0.003 0.000 0.243 423 A C 0.241 177.842 177.584 0.028 0.000 1.063 423 A CA 0.087 52.130 52.037 0.010 0.000 0.757 423 A CB -0.068 18.943 19.000 0.019 0.000 0.991 423 A HN 0.730 nan 8.150 nan 0.000 0.503 424 R N 2.716 123.221 120.500 0.007 0.000 2.310 424 R HA 0.384 4.722 4.340 -0.003 0.000 0.324 424 R C -0.773 175.545 176.300 0.029 0.000 0.955 424 R CA -0.668 55.453 56.100 0.036 0.000 0.830 424 R CB 0.508 30.819 30.300 0.018 0.000 1.154 424 R HN 0.689 nan 8.270 nan 0.000 0.458 425 F N 4.522 124.455 119.950 -0.027 0.000 2.579 425 F HA 0.017 4.542 4.527 -0.003 0.000 0.397 425 F C 1.376 177.119 175.800 -0.096 0.000 1.027 425 F CA 2.481 60.458 58.000 -0.039 0.000 1.217 425 F CB 0.536 39.548 39.000 0.021 0.000 0.986 425 F HN 0.930 nan 8.300 nan 0.000 0.551 426 G N 3.737 112.039 108.800 -0.830 0.000 2.347 426 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.247 426 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.247 426 G C 0.361 175.050 174.900 -0.351 0.000 1.037 426 G CA 0.296 45.038 45.100 -0.597 0.000 0.622 426 G HN 0.847 nan 8.290 nan 0.000 0.521 427 E N 1.493 121.561 120.200 -0.219 0.000 2.052 427 E HA 0.502 4.850 4.350 -0.003 0.000 0.283 427 E C 1.080 177.580 176.600 -0.167 0.000 1.071 427 E CA -0.033 56.285 56.400 -0.137 0.000 0.851 427 E CB -0.090 29.572 29.700 -0.063 0.000 1.066 427 E HN 0.517 nan 8.360 nan 0.000 0.396 428 G N 2.492 111.197 108.800 -0.158 0.000 2.594 428 G HA2 0.283 4.240 3.960 -0.003 0.000 0.243 428 G HA3 0.283 4.240 3.960 -0.003 0.000 0.243 428 G C -0.515 174.330 174.900 -0.091 0.000 1.229 428 G CA -0.466 44.551 45.100 -0.139 0.000 0.843 428 G HN 0.427 nan 8.290 nan 0.000 0.578 429 V N 3.914 123.778 119.914 -0.083 0.000 2.444 429 V HA 0.364 4.482 4.120 -0.003 0.000 0.294 429 V C -1.895 174.171 176.094 -0.046 0.000 1.022 429 V CA -1.411 60.854 62.300 -0.058 0.000 0.850 429 V CB 2.123 33.911 31.823 -0.058 0.000 0.992 429 V HN 0.724 nan 8.190 nan 0.000 0.426 430 P HA 0.246 nan 4.420 nan 0.000 0.275 430 P C -0.294 176.993 177.300 -0.022 0.000 1.228 430 P CA 0.146 63.230 63.100 -0.026 0.000 0.786 430 P CB 1.651 33.339 31.700 -0.020 0.000 0.927 431 V N 0.000 119.904 119.914 -0.017 0.000 2.409 431 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 431 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 431 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 431 V HN 0.000 nan 8.190 nan 0.000 0.556