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 1gyt_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEFSVKSGSP EKQRSACIVV GVFEPRRLSP IAEQLDKISD GYISALLRRG DATA SEQUENCE ELEGKPGQTL LLHHVPNVLS ERILLIGCGK ERELDERQYK QVIQKTINTL DATA SEQUENCE NDTGSMEAVC FLTELHVKGR NNYWKVRQAV ETAKETLYSF DQLKTNKSEP DATA SEQUENCE RRPLRKMVFN VPTRRELTSG ERAIQHGLAI AAGIKAAKDL GNMPPNICNA DATA SEQUENCE AYLASQARQL ADSYSKNVIT RVIGEQQMKE LGMHSYLAVG QGSQNESLMS DATA SEQUENCE VIEYKGNASE DARPIVLVGK GLTFDSGGIS IKPSEGMDEM KYDMCGAAAV DATA SEQUENCE YGVMRMVAEL QLPINVIGVL AGCENMPGGR AYRPGDVLTT MSGQTVEVLN DATA SEQUENCE TDAEGRLVLC DVLTYVERFE PEAVIDVATL TGACVIALGH HITGLMANHN DATA SEQUENCE PLAHELIAAS EQSGDRAWRL PLGDEYQEQL ESNFADMANI GGRPGGAITA DATA SEQUENCE GCFLSRFTRK YNWAHLDIAG TAWRSGKAKG ATGRPVALLA QFLLNRAGFN DATA SEQUENCE GEE 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 0.000 176.066 176.300 -0.390 0.000 1.140 1 M CA 0.000 55.148 55.300 -0.253 0.000 0.988 1 M CB 0.000 32.373 32.600 -0.378 0.000 1.302 2 E N 0.584 120.506 120.200 -0.462 0.000 2.250 2 E HA 0.810 5.160 4.350 0.000 0.000 0.269 2 E C -1.769 174.430 176.600 -0.669 0.000 1.018 2 E CA -0.497 55.684 56.400 -0.365 0.000 0.873 2 E CB 1.788 31.379 29.700 -0.182 0.000 1.134 2 E HN 0.434 nan 8.360 nan 0.000 0.403 3 F N 0.157 120.075 119.950 -0.053 0.000 2.599 3 F HA 0.490 5.017 4.527 0.000 0.000 0.311 3 F C 0.039 175.807 175.800 -0.054 0.000 1.076 3 F CA -0.633 57.315 58.000 -0.086 0.000 0.937 3 F CB 2.156 41.161 39.000 0.007 0.000 1.282 3 F HN 0.463 nan 8.300 nan 0.000 0.460 4 S N 0.087 115.857 115.700 0.116 0.000 2.615 4 S HA 0.874 5.344 4.470 0.000 0.000 0.269 4 S C -1.512 173.131 174.600 0.072 0.000 1.161 4 S CA -0.837 57.406 58.200 0.071 0.000 0.817 4 S CB 1.454 64.660 63.200 0.010 0.000 1.131 4 S HN 1.058 nan 8.310 nan 0.000 0.467 5 V N -1.156 118.796 119.914 0.062 0.000 2.864 5 V HA 0.923 5.043 4.120 0.000 0.000 0.314 5 V C -0.851 175.257 176.094 0.024 0.000 1.073 5 V CA -0.727 61.612 62.300 0.065 0.000 0.956 5 V CB 1.606 33.475 31.823 0.077 0.000 1.023 5 V HN 1.040 nan 8.190 nan 0.000 0.435 6 K N 0.971 121.377 120.400 0.009 0.000 2.522 6 K HA 0.687 5.007 4.320 0.000 0.000 0.275 6 K C -1.221 175.389 176.600 0.017 0.000 1.006 6 K CA -0.659 55.631 56.287 0.005 0.000 0.890 6 K CB 2.195 34.686 32.500 -0.015 0.000 1.475 6 K HN 0.793 nan 8.250 nan 0.000 0.441 7 S N 0.028 115.751 115.700 0.038 0.000 2.652 7 S HA 0.676 5.146 4.470 0.000 0.000 0.252 7 S C -0.662 173.992 174.600 0.090 0.000 1.219 7 S CA -0.349 57.891 58.200 0.066 0.000 1.151 7 S CB 0.409 63.644 63.200 0.059 0.000 1.080 7 S HN 0.770 nan 8.310 nan 0.000 0.481 8 G N 1.791 110.678 108.800 0.145 0.000 2.911 8 G HA2 0.709 4.669 3.960 0.000 0.000 0.299 8 G HA3 0.709 4.669 3.960 0.000 0.000 0.299 8 G C -0.949 174.116 174.900 0.275 0.000 1.283 8 G CA -0.374 44.829 45.100 0.171 0.000 0.805 8 G HN 0.936 nan 8.290 nan 0.000 0.548 9 S N -0.612 115.216 115.700 0.213 0.000 2.607 9 S HA 0.655 5.125 4.470 0.000 0.000 0.303 9 S C -2.143 172.473 174.600 0.027 0.000 1.086 9 S CA -1.215 57.048 58.200 0.105 0.000 0.995 9 S CB 2.787 65.999 63.200 0.020 0.000 1.084 9 S HN 0.173 nan 8.310 nan 0.000 0.507 10 P HA -0.178 nan 4.420 nan 0.000 0.214 10 P C 1.556 178.788 177.300 -0.112 0.000 1.163 10 P CA 1.413 64.218 63.100 -0.492 0.000 0.883 10 P CB -0.047 31.215 31.700 -0.731 0.000 0.788 11 E N 0.588 120.727 120.200 -0.102 0.000 2.401 11 E HA -0.196 4.154 4.350 0.000 0.000 0.199 11 E C 1.024 177.624 176.600 -0.001 0.000 1.023 11 E CA 1.298 57.673 56.400 -0.042 0.000 0.859 11 E CB -0.679 28.996 29.700 -0.042 0.000 0.780 11 E HN 0.330 nan 8.360 nan 0.000 0.523 12 K N 0.319 120.735 120.400 0.026 0.000 2.358 12 K HA 0.114 4.434 4.320 0.000 0.000 0.200 12 K C 0.296 176.930 176.600 0.056 0.000 1.030 12 K CA -0.228 56.083 56.287 0.039 0.000 1.097 12 K CB 0.566 33.092 32.500 0.042 0.000 0.862 12 K HN 0.039 nan 8.250 nan 0.000 0.534 13 Q N 0.967 120.817 119.800 0.082 0.000 2.340 13 Q HA 0.154 4.494 4.340 0.000 0.000 0.249 13 Q C -0.151 175.880 176.000 0.052 0.000 0.957 13 Q CA 0.385 56.242 55.803 0.090 0.000 0.882 13 Q CB 0.940 29.768 28.738 0.150 0.000 1.235 13 Q HN 0.061 nan 8.270 nan 0.000 0.439 14 R N 0.752 121.275 120.500 0.039 0.000 2.724 14 R HA 0.321 4.661 4.340 0.000 0.000 0.284 14 R C -0.397 175.916 176.300 0.021 0.000 1.481 14 R CA -0.168 55.947 56.100 0.025 0.000 1.652 14 R CB 1.027 31.336 30.300 0.016 0.000 1.175 14 R HN 0.451 nan 8.270 nan 0.000 0.613 15 S N -0.404 115.313 115.700 0.028 0.000 2.648 15 S HA 0.535 5.005 4.470 0.000 0.000 0.305 15 S C 1.137 175.747 174.600 0.017 0.000 1.094 15 S CA -0.306 57.904 58.200 0.018 0.000 0.983 15 S CB 1.716 64.929 63.200 0.022 0.000 1.101 15 S HN 0.497 nan 8.310 nan 0.000 0.514 16 A N 1.033 123.856 122.820 0.005 0.000 2.019 16 A HA 0.196 4.516 4.320 0.000 0.000 0.219 16 A C 1.043 178.627 177.584 0.000 0.000 1.164 16 A CA 0.995 53.036 52.037 0.007 0.000 0.644 16 A CB -0.852 18.146 19.000 -0.004 0.000 0.805 16 A HN 1.110 nan 8.150 nan 0.000 0.449 17 C N -0.080 119.219 119.300 -0.001 0.000 3.050 17 C HA 0.506 4.966 4.460 0.000 0.000 0.416 17 C C -0.974 174.033 174.990 0.028 0.000 0.994 17 C CA -1.256 57.759 59.018 -0.004 0.000 1.222 17 C CB -0.165 27.561 27.740 -0.024 0.000 1.612 17 C HN 0.561 nan 8.230 nan 0.000 0.550 18 I N 3.870 124.475 120.570 0.058 0.000 2.488 18 I HA 0.874 5.044 4.170 0.000 0.000 0.299 18 I C -0.545 175.651 176.117 0.133 0.000 0.984 18 I CA -0.549 60.840 61.300 0.148 0.000 1.250 18 I CB 1.548 39.666 38.000 0.197 0.000 1.389 18 I HN 0.323 nan 8.210 nan 0.000 0.488 19 V N 5.929 125.973 119.914 0.216 0.000 2.444 19 V HA 0.597 4.717 4.120 0.000 0.000 0.294 19 V C 0.107 176.343 176.094 0.237 0.000 1.022 19 V CA -0.532 61.866 62.300 0.162 0.000 0.850 19 V CB 1.453 33.346 31.823 0.117 0.000 0.992 19 V HN 0.734 nan 8.190 nan 0.000 0.426 20 V N 1.870 121.854 119.914 0.117 0.000 3.102 20 V HA 1.076 5.196 4.120 0.000 0.000 0.312 20 V C 0.244 176.334 176.094 -0.006 0.000 1.135 20 V CA -0.454 61.892 62.300 0.077 0.000 1.022 20 V CB 1.899 33.714 31.823 -0.014 0.000 1.056 20 V HN 0.887 nan 8.190 nan 0.000 0.436 21 G N -0.131 108.623 108.800 -0.076 0.000 2.461 21 G HA2 0.662 4.622 3.960 0.000 0.000 0.329 21 G HA3 0.662 4.622 3.960 0.000 0.000 0.329 21 G C -1.323 173.364 174.900 -0.356 0.000 1.170 21 G CA -0.867 44.095 45.100 -0.230 0.000 0.935 21 G HN 1.108 nan 8.290 nan 0.000 0.492 22 V N 0.690 120.359 119.914 -0.409 0.000 2.577 22 V HA 0.478 4.599 4.120 0.000 0.000 0.303 22 V C -1.005 174.851 176.094 -0.397 0.000 1.042 22 V CA -0.604 61.500 62.300 -0.326 0.000 0.872 22 V CB 1.289 33.036 31.823 -0.127 0.000 0.998 22 V HN 0.577 nan 8.190 nan 0.000 0.423 23 F N 1.333 121.303 119.950 0.033 0.000 2.408 23 F HA 0.524 5.051 4.527 0.000 0.000 0.325 23 F C 0.887 176.701 175.800 0.023 0.000 1.082 23 F CA -0.897 57.122 58.000 0.031 0.000 1.032 23 F CB 0.789 39.807 39.000 0.030 0.000 1.259 23 F HN 0.407 nan 8.300 nan 0.000 0.503 24 E N 2.583 122.918 120.200 0.225 0.000 2.313 24 E HA 0.238 4.588 4.350 0.000 0.000 0.276 24 E C -2.371 174.298 176.600 0.114 0.000 1.031 24 E CA -1.714 54.761 56.400 0.125 0.000 0.857 24 E CB 0.576 30.331 29.700 0.093 0.000 1.040 24 E HN 0.207 nan 8.360 nan 0.000 0.408 25 P HA 0.151 nan 4.420 nan 0.000 0.303 25 P C -0.970 176.365 177.300 0.058 0.000 1.350 25 P CA -0.657 62.479 63.100 0.060 0.000 0.880 25 P CB 0.960 32.684 31.700 0.039 0.000 1.018 26 R N 1.074 121.603 120.500 0.048 0.000 3.266 26 R HA -0.232 4.108 4.340 0.000 0.000 0.245 26 R C -0.470 175.859 176.300 0.047 0.000 0.941 26 R CA 0.689 56.810 56.100 0.034 0.000 0.638 26 R CB -2.155 28.157 30.300 0.020 0.000 1.019 26 R HN 0.491 nan 8.270 nan 0.000 0.462 27 R N 1.265 121.814 120.500 0.082 0.000 2.265 27 R HA 0.289 4.629 4.340 0.000 0.000 0.328 27 R C -0.302 176.066 176.300 0.114 0.000 0.969 27 R CA -0.963 55.205 56.100 0.113 0.000 0.832 27 R CB 0.794 31.195 30.300 0.168 0.000 1.139 27 R HN 0.243 nan 8.270 nan 0.000 0.457 28 L N 3.507 124.773 121.223 0.072 0.000 2.499 28 L HA 0.082 4.422 4.340 0.000 0.000 0.273 28 L C 0.048 176.979 176.870 0.102 0.000 1.195 28 L CA 0.930 55.795 54.840 0.042 0.000 0.882 28 L CB 1.222 43.298 42.059 0.028 0.000 1.133 28 L HN 0.672 nan 8.230 nan 0.000 0.483 29 S N 5.668 121.393 115.700 0.042 0.000 2.552 29 S HA 0.174 4.644 4.470 0.000 0.000 0.289 29 S C -1.541 173.143 174.600 0.140 0.000 1.304 29 S CA -0.687 57.617 58.200 0.174 0.000 1.063 29 S CB 0.625 63.836 63.200 0.018 0.000 0.848 29 S HN 0.659 nan 8.310 nan 0.000 0.499 30 P HA -0.043 nan 4.420 nan 0.000 0.219 30 P C 1.183 178.512 177.300 0.048 0.000 1.146 30 P CA 0.999 64.153 63.100 0.090 0.000 0.808 30 P CB 0.011 31.762 31.700 0.085 0.000 0.779 31 I N -0.654 119.951 120.570 0.057 0.000 2.264 31 I HA -0.239 3.931 4.170 0.000 0.000 0.248 31 I C 1.902 177.963 176.117 -0.095 0.000 1.111 31 I CA 1.542 62.839 61.300 -0.006 0.000 1.382 31 I CB -0.593 37.421 38.000 0.024 0.000 1.060 31 I HN -0.071 nan 8.210 nan 0.000 0.418 32 A N -0.292 122.484 122.820 -0.075 0.000 2.337 32 A HA 0.000 4.320 4.320 0.000 0.000 0.227 32 A C 1.890 179.445 177.584 -0.049 0.000 1.259 32 A CA 0.260 52.237 52.037 -0.100 0.000 0.870 32 A CB -0.283 18.667 19.000 -0.082 0.000 0.927 32 A HN 0.319 nan 8.150 nan 0.000 0.497 33 E N 0.219 120.404 120.200 -0.024 0.000 2.072 33 E HA -0.229 4.121 4.350 0.000 0.000 0.191 33 E C 1.936 178.528 176.600 -0.012 0.000 0.985 33 E CA 1.756 58.153 56.400 -0.005 0.000 0.801 33 E CB -0.207 29.499 29.700 0.009 0.000 0.750 33 E HN 0.478 nan 8.360 nan 0.000 0.452 34 Q N -0.309 119.475 119.800 -0.026 0.000 2.226 34 Q HA -0.051 4.289 4.340 0.000 0.000 0.204 34 Q C 1.934 177.917 176.000 -0.029 0.000 0.975 34 Q CA 0.961 56.750 55.803 -0.024 0.000 0.866 34 Q CB -0.413 28.307 28.738 -0.030 0.000 0.915 34 Q HN 0.399 nan 8.270 nan 0.000 0.440 35 L N 0.284 121.479 121.223 -0.047 0.000 2.027 35 L HA -0.121 4.219 4.340 0.000 0.000 0.206 35 L C 1.766 178.628 176.870 -0.013 0.000 1.074 35 L CA 2.330 57.143 54.840 -0.046 0.000 0.745 35 L CB -0.836 41.178 42.059 -0.074 0.000 0.898 35 L HN 0.275 nan 8.230 nan 0.000 0.433 36 D N -0.883 119.518 120.400 0.001 0.000 2.144 36 D HA -0.201 4.439 4.640 0.000 0.000 0.199 36 D C 2.129 178.447 176.300 0.030 0.000 0.984 36 D CA 1.309 55.327 54.000 0.030 0.000 0.834 36 D CB 0.116 40.934 40.800 0.030 0.000 0.955 36 D HN 0.276 nan 8.370 nan 0.000 0.465 37 K N -0.161 120.247 120.400 0.014 0.000 2.025 37 K HA -0.059 4.261 4.320 0.000 0.000 0.207 37 K C 2.039 178.646 176.600 0.012 0.000 1.049 37 K CA 0.721 57.016 56.287 0.014 0.000 0.933 37 K CB 0.003 32.507 32.500 0.007 0.000 0.714 37 K HN 0.191 nan 8.250 nan 0.000 0.438 38 I N 1.485 122.056 120.570 0.001 0.000 2.423 38 I HA -0.212 3.958 4.170 0.000 0.000 0.254 38 I C 2.162 178.276 176.117 -0.005 0.000 1.151 38 I CA 1.553 62.849 61.300 -0.006 0.000 1.421 38 I CB -1.238 36.751 38.000 -0.017 0.000 1.079 38 I HN 0.152 nan 8.210 nan 0.000 0.431 39 S N -0.981 114.724 115.700 0.007 0.000 2.577 39 S HA 0.031 4.501 4.470 0.000 0.000 0.219 39 S C 0.350 174.991 174.600 0.069 0.000 0.962 39 S CA -0.269 57.939 58.200 0.014 0.000 0.921 39 S CB -0.149 63.059 63.200 0.014 0.000 0.789 39 S HN 0.422 nan 8.310 nan 0.000 0.497 40 D N 1.192 121.625 120.400 0.056 0.000 2.716 40 D HA -0.140 4.500 4.640 0.000 0.000 0.239 40 D C 0.858 177.207 176.300 0.083 0.000 1.125 40 D CA 0.992 55.030 54.000 0.062 0.000 0.681 40 D CB -1.876 38.961 40.800 0.062 0.000 1.070 40 D HN 1.028 nan 8.370 nan 0.000 0.432 41 G N -0.462 108.385 108.800 0.079 0.000 2.198 41 G HA2 -0.447 3.513 3.960 0.000 0.000 0.260 41 G HA3 -0.447 3.513 3.960 0.000 0.000 0.260 41 G C 0.578 175.537 174.900 0.098 0.000 1.025 41 G CA 0.900 46.042 45.100 0.070 0.000 0.769 41 G HN 0.548 nan 8.290 nan 0.000 0.507 42 Y N 0.304 120.606 120.300 0.003 0.000 2.163 42 Y HA 0.053 4.603 4.550 0.000 0.000 0.288 42 Y C 2.664 178.565 175.900 0.003 0.000 1.136 42 Y CA 2.120 60.223 58.100 0.005 0.000 1.147 42 Y CB -0.150 38.315 38.460 0.008 0.000 0.987 42 Y HN 0.378 nan 8.280 nan 0.000 0.509 43 I N -0.294 120.415 120.570 0.231 0.000 2.202 43 I HA -0.305 3.865 4.170 0.000 0.000 0.242 43 I C 2.592 178.718 176.117 0.016 0.000 1.091 43 I CA 1.656 63.027 61.300 0.118 0.000 1.368 43 I CB -0.774 37.291 38.000 0.107 0.000 1.058 43 I HN 0.319 nan 8.210 nan 0.000 0.410 44 S N 1.406 117.118 115.700 0.020 0.000 2.423 44 S HA -0.068 4.402 4.470 0.000 0.000 0.231 44 S C 2.202 176.786 174.600 -0.026 0.000 1.014 44 S CA 0.734 58.935 58.200 0.002 0.000 0.965 44 S CB -0.462 62.746 63.200 0.014 0.000 0.785 44 S HN 0.399 nan 8.310 nan 0.000 0.495 45 A N 2.201 124.991 122.820 -0.050 0.000 1.902 45 A HA 0.127 4.447 4.320 0.000 0.000 0.217 45 A C 2.309 179.831 177.584 -0.104 0.000 1.181 45 A CA 1.404 53.392 52.037 -0.080 0.000 0.623 45 A CB -0.828 18.102 19.000 -0.117 0.000 0.818 45 A HN 0.547 nan 8.150 nan 0.000 0.443 46 L N -0.613 120.525 121.223 -0.142 0.000 2.056 46 L HA -0.145 4.195 4.340 0.000 0.000 0.207 46 L C 2.516 179.348 176.870 -0.063 0.000 1.078 46 L CA 0.930 55.696 54.840 -0.124 0.000 0.749 46 L CB -0.525 41.449 42.059 -0.142 0.000 0.901 46 L HN 0.378 nan 8.230 nan 0.000 0.433 47 L N -0.715 120.484 121.223 -0.041 0.000 2.083 47 L HA -0.183 4.157 4.340 0.000 0.000 0.209 47 L C 2.727 179.586 176.870 -0.017 0.000 1.083 47 L CA 1.121 55.949 54.840 -0.020 0.000 0.752 47 L CB -0.561 41.494 42.059 -0.007 0.000 0.899 47 L HN 0.239 nan 8.230 nan 0.000 0.433 48 R N -0.025 120.462 120.500 -0.022 0.000 2.189 48 R HA -0.082 4.258 4.340 0.000 0.000 0.223 48 R C 2.127 178.414 176.300 -0.021 0.000 1.092 48 R CA 0.793 56.883 56.100 -0.017 0.000 0.989 48 R CB -0.089 30.201 30.300 -0.018 0.000 0.876 48 R HN 0.354 nan 8.270 nan 0.000 0.457 49 R N -0.642 119.839 120.500 -0.032 0.000 2.299 49 R HA 0.035 4.375 4.340 0.000 0.000 0.197 49 R C 0.793 177.080 176.300 -0.022 0.000 0.971 49 R CA 0.628 56.709 56.100 -0.031 0.000 1.030 49 R CB 0.583 30.856 30.300 -0.045 0.000 0.932 49 R HN 0.380 nan 8.270 nan 0.000 0.477 50 G N 1.035 109.825 108.800 -0.018 0.000 2.131 50 G HA2 -0.204 3.756 3.960 0.000 0.000 0.223 50 G HA3 -0.204 3.756 3.960 0.000 0.000 0.223 50 G C 0.503 175.396 174.900 -0.011 0.000 0.990 50 G CA -0.036 45.058 45.100 -0.011 0.000 0.671 50 G HN 0.254 nan 8.290 nan 0.000 0.521 51 E N -1.151 119.038 120.200 -0.017 0.000 2.418 51 E HA 0.166 4.516 4.350 0.000 0.000 0.197 51 E C 0.732 177.328 176.600 -0.008 0.000 1.026 51 E CA 0.754 57.145 56.400 -0.014 0.000 0.862 51 E CB 0.339 30.025 29.700 -0.022 0.000 0.799 51 E HN 0.727 nan 8.360 nan 0.000 0.518 52 L N 0.547 121.766 121.223 -0.007 0.000 2.753 52 L HA 0.149 4.489 4.340 0.000 0.000 0.259 52 L C 0.341 177.211 176.870 -0.001 0.000 0.958 52 L CA -0.006 54.831 54.840 -0.005 0.000 0.955 52 L CB 1.676 43.728 42.059 -0.010 0.000 1.317 52 L HN -0.370 nan 8.230 nan 0.000 0.436 53 E N 2.834 123.036 120.200 0.004 0.000 2.152 53 E HA 0.183 4.533 4.350 0.000 0.000 0.192 53 E C 1.364 177.976 176.600 0.020 0.000 0.983 53 E CA 1.249 57.657 56.400 0.013 0.000 0.818 53 E CB 0.304 30.013 29.700 0.014 0.000 0.758 53 E HN 0.974 nan 8.360 nan 0.000 0.467 54 G N 0.948 109.754 108.800 0.011 0.000 2.192 54 G HA2 -0.216 3.744 3.960 0.000 0.000 0.193 54 G HA3 -0.216 3.744 3.960 0.000 0.000 0.193 54 G C 0.014 174.929 174.900 0.026 0.000 0.999 54 G CA -0.048 45.059 45.100 0.012 0.000 0.659 54 G HN 0.175 nan 8.290 nan 0.000 0.503 55 K N 1.647 122.062 120.400 0.024 0.000 2.339 55 K HA 0.388 4.708 4.320 0.000 0.000 0.286 55 K C -2.390 174.222 176.600 0.021 0.000 1.050 55 K CA -1.629 54.676 56.287 0.029 0.000 0.956 55 K CB 0.759 33.273 32.500 0.023 0.000 0.990 55 K HN 0.033 nan 8.250 nan 0.000 0.475 56 P HA -0.191 nan 4.420 nan 0.000 0.261 56 P C 0.725 178.033 177.300 0.012 0.000 1.158 56 P CA 1.294 64.407 63.100 0.022 0.000 0.758 56 P CB 0.408 32.128 31.700 0.033 0.000 0.763 57 G N 1.801 110.604 108.800 0.005 0.000 2.254 57 G HA2 -0.209 3.751 3.960 0.000 0.000 0.225 57 G HA3 -0.209 3.751 3.960 0.000 0.000 0.225 57 G C 0.029 174.931 174.900 0.003 0.000 1.003 57 G CA -0.421 44.681 45.100 0.004 0.000 0.622 57 G HN 0.572 nan 8.290 nan 0.000 0.507 58 Q N 1.227 121.028 119.800 0.002 0.000 2.299 58 Q HA 0.553 4.893 4.340 0.000 0.000 0.246 58 Q C 0.298 176.296 176.000 -0.004 0.000 0.935 58 Q CA 0.650 56.454 55.803 0.001 0.000 0.887 58 Q CB 1.407 30.145 28.738 0.001 0.000 1.223 58 Q HN 0.594 nan 8.270 nan 0.000 0.439 59 T N -1.021 113.532 114.554 -0.002 0.000 2.883 59 T HA 0.676 5.026 4.350 0.000 0.000 0.301 59 T C -1.391 173.308 174.700 -0.002 0.000 1.158 59 T CA -0.918 61.179 62.100 -0.004 0.000 1.007 59 T CB 1.374 70.242 68.868 -0.000 0.000 1.186 59 T HN 0.359 nan 8.240 nan 0.000 0.499 60 L N 2.026 123.246 121.223 -0.005 0.000 2.482 60 L HA 0.738 5.078 4.340 0.000 0.000 0.269 60 L C -1.817 175.047 176.870 -0.009 0.000 0.967 60 L CA -0.857 53.983 54.840 -0.000 0.000 0.851 60 L CB 1.696 43.755 42.059 -0.000 0.000 1.242 60 L HN 0.860 nan 8.230 nan 0.000 0.404 61 L N 5.830 127.047 121.223 -0.009 0.000 2.282 61 L HA 0.659 4.999 4.340 0.000 0.000 0.288 61 L C -1.396 175.421 176.870 -0.089 0.000 1.033 61 L CA -0.023 54.779 54.840 -0.064 0.000 0.807 61 L CB 1.115 43.145 42.059 -0.049 0.000 1.209 61 L HN 0.595 nan 8.230 nan 0.000 0.423 62 L N 5.114 126.241 121.223 -0.161 0.000 2.346 62 L HA 0.504 4.844 4.340 0.000 0.000 0.276 62 L C -0.938 175.739 176.870 -0.323 0.000 1.006 62 L CA -0.815 53.963 54.840 -0.103 0.000 0.817 62 L CB 1.665 43.750 42.059 0.043 0.000 1.272 62 L HN 0.616 nan 8.230 nan 0.000 0.421 63 H N 0.388 119.432 119.070 -0.043 0.000 2.472 63 H HA 0.343 4.899 4.556 -0.000 0.000 0.338 63 H C -0.656 174.608 175.328 -0.106 0.000 1.133 63 H CA -0.596 55.349 56.048 -0.173 0.000 1.216 63 H CB 0.815 30.407 29.762 -0.283 0.000 1.497 63 H HN 0.538 nan 8.280 nan 0.000 0.500 64 H N 0.087 119.185 119.070 0.047 0.000 2.496 64 H HA -0.140 4.416 4.556 0.000 0.000 0.323 64 H C -0.623 174.622 175.328 -0.138 0.000 1.054 64 H CA -0.369 55.664 56.048 -0.025 0.000 1.095 64 H CB -1.176 28.593 29.762 0.010 0.000 1.595 64 H HN 0.177 nan 8.280 nan 0.000 0.388 65 V N 2.153 122.005 119.914 -0.102 0.000 2.521 65 V HA 0.064 4.184 4.120 0.000 0.000 0.286 65 V C -1.444 174.460 176.094 -0.317 0.000 1.034 65 V CA -1.339 60.725 62.300 -0.393 0.000 1.045 65 V CB 0.778 32.422 31.823 -0.298 0.000 0.974 65 V HN 0.261 nan 8.190 nan 0.000 0.480 66 P HA -0.030 nan 4.420 nan 0.000 0.259 66 P C 0.486 177.708 177.300 -0.130 0.000 1.163 66 P CA 0.663 63.636 63.100 -0.212 0.000 0.760 66 P CB 0.018 31.609 31.700 -0.181 0.000 0.762 67 N N -0.840 117.810 118.700 -0.084 0.000 2.900 67 N HA -0.153 4.587 4.740 0.000 0.000 0.240 67 N C -0.383 175.098 175.510 -0.049 0.000 0.953 67 N CA 0.737 53.754 53.050 -0.055 0.000 0.950 67 N CB -1.766 36.697 38.487 -0.039 0.000 1.102 67 N HN 0.223 nan 8.380 nan 0.000 0.593 68 V N 2.282 122.159 119.914 -0.061 0.000 2.432 68 V HA 0.178 4.298 4.120 0.000 0.000 0.275 68 V C 2.065 178.145 176.094 -0.024 0.000 1.043 68 V CA -0.396 61.878 62.300 -0.042 0.000 0.925 68 V CB 1.444 33.236 31.823 -0.052 0.000 0.985 68 V HN 0.114 nan 8.190 nan 0.000 0.466 69 L N 2.639 123.855 121.223 -0.012 0.000 2.056 69 L HA -0.044 4.296 4.340 0.000 0.000 0.207 69 L C 1.472 178.349 176.870 0.012 0.000 1.078 69 L CA 0.865 55.704 54.840 -0.003 0.000 0.749 69 L CB -0.337 41.724 42.059 0.002 0.000 0.901 69 L HN 0.617 nan 8.230 nan 0.000 0.433 70 S N 0.118 115.829 115.700 0.018 0.000 2.584 70 S HA -0.024 4.446 4.470 0.000 0.000 0.270 70 S C 1.241 175.867 174.600 0.043 0.000 1.346 70 S CA -0.352 57.865 58.200 0.029 0.000 1.018 70 S CB 0.915 64.135 63.200 0.032 0.000 0.899 70 S HN 0.368 nan 8.310 nan 0.000 0.542 71 E N 1.017 121.252 120.200 0.059 0.000 2.385 71 E HA 0.051 4.401 4.350 0.000 0.000 0.194 71 E C 0.021 176.639 176.600 0.030 0.000 1.013 71 E CA 0.460 56.931 56.400 0.119 0.000 0.866 71 E CB 0.270 30.065 29.700 0.159 0.000 0.832 71 E HN 0.411 nan 8.360 nan 0.000 0.500 72 R N 0.475 120.952 120.500 -0.037 0.000 2.698 72 R HA 0.580 4.920 4.340 0.000 0.000 0.275 72 R C -1.000 175.244 176.300 -0.093 0.000 1.001 72 R CA -0.637 55.375 56.100 -0.146 0.000 0.896 72 R CB 2.214 32.391 30.300 -0.204 0.000 1.218 72 R HN -0.026 nan 8.270 nan 0.000 0.462 73 I N 3.209 123.711 120.570 -0.113 0.000 2.410 73 I HA 0.227 4.397 4.170 0.000 0.000 0.286 73 I C -1.052 175.028 176.117 -0.062 0.000 1.009 73 I CA -1.004 60.264 61.300 -0.053 0.000 1.111 73 I CB 1.857 39.840 38.000 -0.029 0.000 1.262 73 I HN 0.278 nan 8.210 nan 0.000 0.443 74 L N 8.292 129.496 121.223 -0.032 0.000 2.262 74 L HA 0.444 4.784 4.340 0.000 0.000 0.288 74 L C -0.898 175.969 176.870 -0.005 0.000 1.035 74 L CA -0.208 54.616 54.840 -0.026 0.000 0.820 74 L CB 0.620 42.670 42.059 -0.015 0.000 1.204 74 L HN 0.363 nan 8.230 nan 0.000 0.424 75 L N 6.788 128.003 121.223 -0.014 0.000 2.292 75 L HA 0.454 4.794 4.340 0.000 0.000 0.284 75 L C -0.085 176.771 176.870 -0.023 0.000 1.065 75 L CA -0.080 54.749 54.840 -0.019 0.000 0.806 75 L CB 1.244 43.292 42.059 -0.020 0.000 1.175 75 L HN 0.593 nan 8.230 nan 0.000 0.431 76 I N 1.997 122.546 120.570 -0.036 0.000 2.466 76 I HA 0.312 4.482 4.170 0.000 0.000 0.289 76 I C 0.738 176.814 176.117 -0.069 0.000 1.026 76 I CA -0.652 60.626 61.300 -0.036 0.000 1.078 76 I CB 2.152 40.142 38.000 -0.016 0.000 1.249 76 I HN 0.625 nan 8.210 nan 0.000 0.429 77 G N 4.098 112.870 108.800 -0.048 0.000 2.313 77 G HA2 0.181 4.141 3.960 0.000 0.000 0.250 77 G HA3 0.181 4.141 3.960 0.000 0.000 0.250 77 G C 0.320 175.196 174.900 -0.041 0.000 1.281 77 G CA -0.183 44.888 45.100 -0.049 0.000 0.917 77 G HN 0.856 nan 8.290 nan 0.000 0.501 78 C N 2.282 121.544 119.300 -0.063 0.000 3.243 78 C HA 0.628 5.088 4.460 0.000 0.000 0.286 78 C C 1.684 176.760 174.990 0.145 0.000 1.373 78 C CA 0.135 59.162 59.018 0.015 0.000 1.749 78 C CB -1.331 26.365 27.740 -0.074 0.000 2.313 78 C HN 1.415 nan 8.230 nan 0.000 0.644 79 G N 1.780 110.660 108.800 0.133 0.000 2.539 79 G HA2 -0.186 3.774 3.960 0.000 0.000 0.256 79 G HA3 -0.186 3.774 3.960 0.000 0.000 0.256 79 G C -0.616 174.445 174.900 0.268 0.000 1.233 79 G CA -0.534 44.662 45.100 0.160 0.000 0.936 79 G HN 0.418 nan 8.290 nan 0.000 0.571 80 K N 1.159 121.675 120.400 0.193 0.000 2.248 80 K HA 0.280 4.600 4.320 0.000 0.000 0.281 80 K C 1.365 178.000 176.600 0.059 0.000 1.054 80 K CA -0.255 56.112 56.287 0.133 0.000 0.903 80 K CB 1.421 33.952 32.500 0.051 0.000 1.077 80 K HN 0.604 nan 8.250 nan 0.000 0.474 81 E N 2.245 122.303 120.200 -0.236 0.000 2.684 81 E HA -0.343 4.007 4.350 0.000 0.000 0.234 81 E C 0.959 177.469 176.600 -0.150 0.000 0.894 81 E CA 2.047 58.086 56.400 -0.601 0.000 1.160 81 E CB -0.066 29.178 29.700 -0.761 0.000 1.195 81 E HN 0.512 nan 8.360 nan 0.000 0.509 82 R N 0.607 121.018 120.500 -0.147 0.000 2.320 82 R HA 0.044 4.384 4.340 0.000 0.000 0.211 82 R C 0.805 177.166 176.300 0.101 0.000 0.931 82 R CA 0.084 56.185 56.100 0.003 0.000 1.071 82 R CB 0.087 30.231 30.300 -0.261 0.000 1.025 82 R HN 0.316 nan 8.270 nan 0.000 0.495 83 E N 1.116 121.348 120.200 0.053 0.000 2.349 83 E HA 0.044 4.394 4.350 0.000 0.000 0.201 83 E C -0.758 175.894 176.600 0.087 0.000 1.087 83 E CA -0.162 56.273 56.400 0.059 0.000 1.128 83 E CB 0.323 30.043 29.700 0.033 0.000 1.188 83 E HN -0.032 nan 8.360 nan 0.000 0.445 84 L N 2.289 123.583 121.223 0.119 0.000 2.298 84 L HA 0.235 4.575 4.340 0.000 0.000 0.284 84 L C -0.658 176.257 176.870 0.076 0.000 1.013 84 L CA -0.820 54.092 54.840 0.121 0.000 0.824 84 L CB 0.806 42.972 42.059 0.178 0.000 1.221 84 L HN -0.033 nan 8.230 nan 0.000 0.418 85 D N 1.853 122.292 120.400 0.064 0.000 2.294 85 D HA 0.180 4.820 4.640 0.000 0.000 0.250 85 D C 0.856 177.195 176.300 0.065 0.000 1.058 85 D CA -0.355 53.665 54.000 0.033 0.000 0.950 85 D CB 0.679 41.489 40.800 0.017 0.000 1.158 85 D HN 0.659 nan 8.370 nan 0.000 0.453 86 E N 0.719 120.943 120.200 0.040 0.000 2.187 86 E HA -0.375 3.975 4.350 0.000 0.000 0.199 86 E C 1.739 178.417 176.600 0.129 0.000 1.004 86 E CA 0.883 57.345 56.400 0.104 0.000 0.813 86 E CB -0.235 29.488 29.700 0.038 0.000 0.736 86 E HN 0.482 nan 8.360 nan 0.000 0.468 87 R N 1.100 121.636 120.500 0.060 0.000 2.073 87 R HA -0.159 4.181 4.340 0.000 0.000 0.234 87 R C 2.403 178.730 176.300 0.045 0.000 1.134 87 R CA 2.104 58.225 56.100 0.035 0.000 0.952 87 R CB -0.010 30.290 30.300 -0.000 0.000 0.850 87 R HN 0.297 nan 8.270 nan 0.000 0.433 88 Q N -1.329 118.510 119.800 0.066 0.000 2.172 88 Q HA -0.193 4.147 4.340 0.000 0.000 0.200 88 Q C 1.716 177.768 176.000 0.088 0.000 0.964 88 Q CA 1.374 57.216 55.803 0.065 0.000 0.855 88 Q CB -0.276 28.510 28.738 0.079 0.000 0.918 88 Q HN 0.411 nan 8.270 nan 0.000 0.444 89 Y N 2.210 122.520 120.300 0.016 0.000 2.128 89 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 89 Y C 1.772 177.677 175.900 0.009 0.000 1.154 89 Y CA 1.608 59.718 58.100 0.017 0.000 1.149 89 Y CB 0.008 38.473 38.460 0.008 0.000 0.976 89 Y HN -0.137 nan 8.280 nan 0.000 0.505 90 K N -0.019 120.302 120.400 -0.132 0.000 2.097 90 K HA -0.272 4.048 4.320 0.000 0.000 0.206 90 K C 2.275 178.781 176.600 -0.157 0.000 1.049 90 K CA 1.722 57.885 56.287 -0.206 0.000 0.933 90 K CB -0.309 32.159 32.500 -0.053 0.000 0.717 90 K HN 0.528 nan 8.250 nan 0.000 0.442 91 Q N 1.095 120.847 119.800 -0.080 0.000 2.124 91 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 91 Q C 1.973 177.933 176.000 -0.066 0.000 0.977 91 Q CA 1.336 57.109 55.803 -0.051 0.000 0.850 91 Q CB 0.068 28.795 28.738 -0.019 0.000 0.901 91 Q HN 0.104 nan 8.270 nan 0.000 0.429 92 V N 1.031 120.890 119.914 -0.091 0.000 2.343 92 V HA -0.264 3.856 4.120 0.000 0.000 0.247 92 V C 2.285 178.314 176.094 -0.108 0.000 1.051 92 V CA 1.619 63.872 62.300 -0.078 0.000 1.036 92 V CB -0.380 31.416 31.823 -0.046 0.000 0.654 92 V HN 0.410 nan 8.190 nan 0.000 0.451 93 I N -0.352 120.087 120.570 -0.219 0.000 2.286 93 I HA -0.266 3.904 4.170 0.000 0.000 0.245 93 I C 2.614 178.696 176.117 -0.058 0.000 1.104 93 I CA 1.667 62.870 61.300 -0.163 0.000 1.397 93 I CB -0.367 37.446 38.000 -0.312 0.000 1.072 93 I HN 0.404 nan 8.210 nan 0.000 0.417 94 Q N 1.530 121.291 119.800 -0.065 0.000 2.084 94 Q HA -0.296 4.044 4.340 0.000 0.000 0.202 94 Q C 2.145 178.146 176.000 0.001 0.000 0.978 94 Q CA 1.906 57.700 55.803 -0.015 0.000 0.844 94 Q CB 0.020 28.748 28.738 -0.016 0.000 0.898 94 Q HN 0.176 nan 8.270 nan 0.000 0.426 95 K N -0.080 120.313 120.400 -0.011 0.000 2.057 95 K HA -0.083 4.237 4.320 0.000 0.000 0.207 95 K C 1.911 178.515 176.600 0.007 0.000 1.049 95 K CA 2.102 58.389 56.287 -0.001 0.000 0.931 95 K CB -0.543 31.953 32.500 -0.006 0.000 0.714 95 K HN 0.223 nan 8.250 nan 0.000 0.440 96 T N 1.639 116.198 114.554 0.008 0.000 2.652 96 T HA -0.115 4.235 4.350 0.000 0.000 0.267 96 T C 1.642 176.359 174.700 0.029 0.000 1.039 96 T CA 1.511 63.624 62.100 0.022 0.000 1.153 96 T CB -0.175 68.716 68.868 0.039 0.000 0.863 96 T HN 0.069 nan 8.240 nan 0.000 0.428 97 I N 2.102 122.697 120.570 0.042 0.000 2.179 97 I HA -0.135 4.035 4.170 0.000 0.000 0.242 97 I C 2.271 178.406 176.117 0.031 0.000 1.088 97 I CA 1.257 62.585 61.300 0.047 0.000 1.357 97 I CB -1.344 36.702 38.000 0.076 0.000 1.051 97 I HN 0.245 nan 8.210 nan 0.000 0.409 98 N N 0.686 119.404 118.700 0.029 0.000 2.120 98 N HA -0.132 4.608 4.740 0.000 0.000 0.188 98 N C 1.837 177.357 175.510 0.017 0.000 1.024 98 N CA 1.932 54.997 53.050 0.024 0.000 0.852 98 N CB -0.468 38.033 38.487 0.024 0.000 1.003 98 N HN 0.366 nan 8.380 nan 0.000 0.424 99 T N 2.073 116.635 114.554 0.015 0.000 2.777 99 T HA -0.000 4.350 4.350 0.000 0.000 0.266 99 T C 2.207 176.912 174.700 0.009 0.000 1.040 99 T CA 0.550 62.657 62.100 0.012 0.000 1.141 99 T CB -0.290 68.584 68.868 0.009 0.000 0.868 99 T HN 0.129 nan 8.240 nan 0.000 0.444 100 L N 1.278 122.505 121.223 0.006 0.000 2.042 100 L HA -0.127 4.213 4.340 0.000 0.000 0.210 100 L C 2.385 179.254 176.870 -0.002 0.000 1.076 100 L CA 1.021 55.860 54.840 -0.002 0.000 0.749 100 L CB -0.560 41.494 42.059 -0.008 0.000 0.893 100 L HN 0.221 nan 8.230 nan 0.000 0.432 101 N N -0.303 118.398 118.700 0.002 0.000 2.573 101 N HA -0.133 4.607 4.740 0.000 0.000 0.187 101 N C 0.798 176.310 175.510 0.004 0.000 1.107 101 N CA 0.833 53.883 53.050 0.000 0.000 0.918 101 N CB -0.122 38.367 38.487 0.004 0.000 0.966 101 N HN 0.346 nan 8.380 nan 0.000 0.448 102 D N -0.663 119.743 120.400 0.009 0.000 2.349 102 D HA 0.009 4.649 4.640 0.000 0.000 0.214 102 D C 1.082 177.392 176.300 0.017 0.000 1.063 102 D CA 0.288 54.295 54.000 0.012 0.000 0.847 102 D CB 0.571 41.380 40.800 0.015 0.000 0.933 102 D HN 0.296 nan 8.370 nan 0.000 0.513 103 T N -3.547 111.017 114.554 0.018 0.000 2.876 103 T HA 0.530 4.880 4.350 0.000 0.000 0.277 103 T C 1.221 175.932 174.700 0.018 0.000 0.997 103 T CA -0.487 61.632 62.100 0.030 0.000 0.966 103 T CB 1.715 70.603 68.868 0.034 0.000 1.312 103 T HN -0.131 nan 8.240 nan 0.000 0.598 104 G N 0.289 109.104 108.800 0.024 0.000 3.434 104 G HA2 0.323 4.283 3.960 0.000 0.000 0.258 104 G HA3 0.323 4.283 3.960 0.000 0.000 0.258 104 G C 0.168 175.071 174.900 0.005 0.000 1.128 104 G CA -0.504 44.604 45.100 0.012 0.000 0.792 104 G HN 0.686 nan 8.290 nan 0.000 0.539 105 S N 0.778 116.478 115.700 0.000 0.000 2.498 105 S HA 0.136 4.606 4.470 0.000 0.000 0.281 105 S C 1.333 175.916 174.600 -0.028 0.000 1.265 105 S CA -0.030 58.162 58.200 -0.013 0.000 1.071 105 S CB 1.207 64.395 63.200 -0.020 0.000 0.894 105 S HN 0.269 nan 8.310 nan 0.000 0.491 106 M N 1.704 121.286 119.600 -0.031 0.000 2.514 106 M HA 0.053 4.533 4.480 0.000 0.000 0.258 106 M C 0.275 176.534 176.300 -0.068 0.000 1.119 106 M CA 0.629 55.902 55.300 -0.045 0.000 1.111 106 M CB 0.092 32.670 32.600 -0.037 0.000 1.390 106 M HN 0.719 nan 8.290 nan 0.000 0.475 107 E N -1.137 119.023 120.200 -0.067 0.000 2.437 107 E HA 0.829 5.179 4.350 0.000 0.000 0.280 107 E C -1.427 175.125 176.600 -0.081 0.000 1.044 107 E CA -1.100 55.243 56.400 -0.094 0.000 0.826 107 E CB 1.204 30.849 29.700 -0.092 0.000 1.358 107 E HN 0.015 nan 8.360 nan 0.000 0.459 108 A N -0.073 122.684 122.820 -0.105 0.000 2.610 108 A HA 0.687 5.007 4.320 0.000 0.000 0.291 108 A C -1.585 175.930 177.584 -0.114 0.000 1.086 108 A CA -0.723 51.265 52.037 -0.082 0.000 0.677 108 A CB 1.609 20.568 19.000 -0.069 0.000 1.278 108 A HN 0.626 nan 8.150 nan 0.000 0.414 109 V N 0.367 120.237 119.914 -0.073 0.000 2.407 109 V HA 0.464 4.584 4.120 0.000 0.000 0.291 109 V C -0.349 175.665 176.094 -0.133 0.000 1.018 109 V CA -0.631 61.583 62.300 -0.143 0.000 0.842 109 V CB 1.019 32.794 31.823 -0.080 0.000 0.996 109 V HN 1.067 nan 8.190 nan 0.000 0.426 110 C N 5.656 124.827 119.300 -0.216 0.000 2.295 110 C HA 0.623 5.083 4.460 0.000 0.000 0.331 110 C C 0.703 175.585 174.990 -0.180 0.000 1.280 110 C CA -0.357 58.630 59.018 -0.051 0.000 1.746 110 C CB -0.186 27.618 27.740 0.106 0.000 2.328 110 C HN 0.845 nan 8.230 nan 0.000 0.521 111 F N 4.604 124.632 119.950 0.131 0.000 2.641 111 F HA 0.271 4.798 4.527 0.000 0.000 0.302 111 F C 1.496 177.383 175.800 0.145 0.000 1.098 111 F CA 0.000 58.078 58.000 0.129 0.000 1.318 111 F CB -0.039 39.013 39.000 0.086 0.000 1.035 111 F HN 0.537 nan 8.300 nan 0.000 0.551 112 L N -0.339 121.047 121.223 0.272 0.000 2.395 112 L HA -0.092 4.248 4.340 0.000 0.000 0.218 112 L C 2.288 179.334 176.870 0.293 0.000 1.130 112 L CA 1.221 56.216 54.840 0.258 0.000 0.826 112 L CB -0.975 41.210 42.059 0.210 0.000 0.941 112 L HN 0.223 nan 8.230 nan 0.000 0.451 113 T N -3.366 111.326 114.554 0.231 0.000 3.007 113 T HA -0.142 4.208 4.350 0.000 0.000 0.270 113 T C 1.376 176.121 174.700 0.076 0.000 1.107 113 T CA 0.774 62.951 62.100 0.127 0.000 1.118 113 T CB -0.184 68.677 68.868 -0.012 0.000 0.889 113 T HN 0.395 nan 8.240 nan 0.000 0.506 114 E N 0.361 120.645 120.200 0.140 0.000 2.489 114 E HA 0.249 4.599 4.350 0.000 0.000 0.193 114 E C 0.115 176.801 176.600 0.144 0.000 1.057 114 E CA -0.311 56.169 56.400 0.134 0.000 0.866 114 E CB -0.039 29.774 29.700 0.189 0.000 0.916 114 E HN 0.539 nan 8.360 nan 0.000 0.500 115 L N 1.421 122.737 121.223 0.155 0.000 2.485 115 L HA 0.006 4.346 4.340 0.000 0.000 0.275 115 L C 0.555 177.490 176.870 0.109 0.000 1.207 115 L CA -0.050 54.907 54.840 0.194 0.000 0.855 115 L CB 0.144 42.347 42.059 0.240 0.000 1.114 115 L HN 0.158 nan 8.230 nan 0.000 0.485 116 H N 2.437 121.548 119.070 0.069 0.000 2.899 116 H HA 0.314 4.870 4.556 0.000 0.000 0.303 116 H C -1.014 174.302 175.328 -0.019 0.000 1.042 116 H CA -0.217 55.837 56.048 0.009 0.000 1.479 116 H CB 0.588 30.353 29.762 0.005 0.000 1.493 116 H HN 0.199 nan 8.280 nan 0.000 0.534 117 V N 6.794 126.459 119.914 -0.416 0.000 2.407 117 V HA 0.139 4.259 4.120 0.000 0.000 0.291 117 V C -0.180 175.686 176.094 -0.381 0.000 1.018 117 V CA -1.190 60.920 62.300 -0.318 0.000 0.842 117 V CB 1.333 32.935 31.823 -0.368 0.000 0.996 117 V HN 0.852 nan 8.190 nan 0.000 0.426 118 K N 3.537 123.799 120.400 -0.230 0.000 2.476 118 K HA 0.107 4.427 4.320 0.000 0.000 0.273 118 K C 1.374 177.886 176.600 -0.145 0.000 1.056 118 K CA 1.112 57.309 56.287 -0.150 0.000 1.150 118 K CB -0.144 32.331 32.500 -0.041 0.000 0.838 118 K HN 1.201 nan 8.250 nan 0.000 0.486 119 G N 3.057 111.778 108.800 -0.132 0.000 2.196 119 G HA2 -0.334 3.626 3.960 0.000 0.000 0.268 119 G HA3 -0.334 3.626 3.960 0.000 0.000 0.268 119 G C -0.256 174.591 174.900 -0.089 0.000 0.975 119 G CA 0.208 45.252 45.100 -0.094 0.000 0.648 119 G HN 0.609 nan 8.290 nan 0.000 0.538 120 R N 0.643 121.076 120.500 -0.112 0.000 2.439 120 R HA 0.399 4.739 4.340 0.000 0.000 0.310 120 R C 0.165 176.484 176.300 0.032 0.000 0.955 120 R CA -0.480 55.615 56.100 -0.009 0.000 0.853 120 R CB 1.155 31.434 30.300 -0.036 0.000 1.171 120 R HN 0.418 nan 8.270 nan 0.000 0.449 121 N N 1.597 120.407 118.700 0.184 0.000 2.294 121 N HA -0.107 4.633 4.740 0.000 0.000 0.248 121 N C 0.704 176.272 175.510 0.097 0.000 1.300 121 N CA -0.342 52.787 53.050 0.132 0.000 0.925 121 N CB 0.387 38.978 38.487 0.174 0.000 1.188 121 N HN 0.596 nan 8.380 nan 0.000 0.512 122 N N -0.572 118.161 118.700 0.055 0.000 2.094 122 N HA -0.312 4.428 4.740 0.000 0.000 0.191 122 N C 1.430 176.935 175.510 -0.009 0.000 1.023 122 N CA 1.421 54.480 53.050 0.014 0.000 0.857 122 N CB -0.341 38.162 38.487 0.026 0.000 1.013 122 N HN 0.671 nan 8.380 nan 0.000 0.426 123 Y N 0.256 120.484 120.300 -0.121 0.000 2.097 123 Y HA -0.230 4.320 4.550 0.000 0.000 0.282 123 Y C 2.056 177.772 175.900 -0.308 0.000 1.152 123 Y CA 2.251 60.203 58.100 -0.247 0.000 1.136 123 Y CB -0.930 37.327 38.460 -0.339 0.000 0.975 123 Y HN 0.141 nan 8.280 nan 0.000 0.498 124 W N 0.956 122.293 121.300 0.061 0.000 2.335 124 W HA -0.191 4.469 4.660 0.000 0.000 0.311 124 W C 2.493 178.908 176.519 -0.174 0.000 1.213 124 W CA 1.788 59.098 57.345 -0.058 0.000 1.274 124 W CB -0.254 29.230 29.460 0.039 0.000 1.148 124 W HN -0.045 nan 8.180 nan 0.000 0.498 125 K N -0.216 120.182 120.400 -0.003 0.000 2.057 125 K HA -0.167 4.153 4.320 0.000 0.000 0.207 125 K C 1.758 178.267 176.600 -0.152 0.000 1.049 125 K CA 1.706 57.911 56.287 -0.137 0.000 0.931 125 K CB -0.801 31.517 32.500 -0.303 0.000 0.714 125 K HN 0.034 nan 8.250 nan 0.000 0.440 126 V N 1.355 121.102 119.914 -0.279 0.000 2.307 126 V HA -0.237 3.883 4.120 0.000 0.000 0.245 126 V C 2.430 178.253 176.094 -0.453 0.000 1.045 126 V CA 1.738 63.770 62.300 -0.448 0.000 1.024 126 V CB -0.482 31.137 31.823 -0.340 0.000 0.651 126 V HN 0.319 nan 8.190 nan 0.000 0.449 127 R N -0.185 120.043 120.500 -0.454 0.000 2.081 127 R HA -0.211 4.129 4.340 0.000 0.000 0.235 127 R C 2.365 178.552 176.300 -0.188 0.000 1.131 127 R CA 1.880 57.742 56.100 -0.398 0.000 0.960 127 R CB -0.228 29.728 30.300 -0.574 0.000 0.856 127 R HN 0.578 nan 8.270 nan 0.000 0.436 128 Q N -0.382 119.391 119.800 -0.045 0.000 2.124 128 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 128 Q C 2.140 178.114 176.000 -0.044 0.000 0.977 128 Q CA 1.653 57.490 55.803 0.057 0.000 0.850 128 Q CB -0.094 28.780 28.738 0.227 0.000 0.901 128 Q HN 0.475 nan 8.270 nan 0.000 0.429 129 A N 0.138 122.872 122.820 -0.143 0.000 1.902 129 A HA -0.142 4.178 4.320 0.000 0.000 0.217 129 A C 2.301 179.749 177.584 -0.227 0.000 1.181 129 A CA 1.332 53.196 52.037 -0.287 0.000 0.623 129 A CB -0.683 17.904 19.000 -0.689 0.000 0.818 129 A HN 0.215 nan 8.150 nan 0.000 0.443 130 V N -0.075 119.624 119.914 -0.359 0.000 2.307 130 V HA -0.264 3.856 4.120 0.000 0.000 0.245 130 V C 2.449 178.386 176.094 -0.263 0.000 1.045 130 V CA 2.338 64.333 62.300 -0.507 0.000 1.024 130 V CB -0.822 30.645 31.823 -0.593 0.000 0.651 130 V HN 0.642 nan 8.190 nan 0.000 0.449 131 E N -0.280 119.825 120.200 -0.159 0.000 2.058 131 E HA -0.206 4.144 4.350 0.000 0.000 0.194 131 E C 2.307 178.897 176.600 -0.016 0.000 0.997 131 E CA 1.912 58.276 56.400 -0.059 0.000 0.801 131 E CB -0.275 29.408 29.700 -0.028 0.000 0.746 131 E HN 0.564 nan 8.360 nan 0.000 0.450 132 T N 0.709 115.246 114.554 -0.028 0.000 2.708 132 T HA -0.176 4.174 4.350 0.000 0.000 0.266 132 T C 1.943 176.667 174.700 0.039 0.000 1.037 132 T CA 1.204 63.299 62.100 -0.008 0.000 1.146 132 T CB -0.301 68.534 68.868 -0.054 0.000 0.865 132 T HN 0.270 nan 8.240 nan 0.000 0.435 133 A N 2.151 125.012 122.820 0.069 0.000 1.873 133 A HA -0.199 4.121 4.320 0.000 0.000 0.218 133 A C 2.313 180.010 177.584 0.188 0.000 1.193 133 A CA 1.559 53.704 52.037 0.179 0.000 0.629 133 A CB -0.435 18.791 19.000 0.378 0.000 0.826 133 A HN 0.243 nan 8.150 nan 0.000 0.447 134 K N -0.529 119.979 120.400 0.180 0.000 2.063 134 K HA -0.185 4.135 4.320 0.000 0.000 0.208 134 K C 1.949 178.644 176.600 0.157 0.000 1.048 134 K CA 1.727 58.123 56.287 0.183 0.000 0.928 134 K CB -0.448 32.145 32.500 0.156 0.000 0.713 134 K HN 0.656 nan 8.250 nan 0.000 0.442 135 E N 0.579 120.846 120.200 0.111 0.000 2.097 135 E HA -0.145 4.205 4.350 0.000 0.000 0.196 135 E C 1.653 178.333 176.600 0.134 0.000 1.000 135 E CA 1.997 58.456 56.400 0.099 0.000 0.804 135 E CB -0.204 29.523 29.700 0.044 0.000 0.740 135 E HN 0.203 nan 8.360 nan 0.000 0.454 136 T N 0.420 115.041 114.554 0.113 0.000 2.833 136 T HA -0.087 4.263 4.350 0.000 0.000 0.269 136 T C 1.452 176.227 174.700 0.124 0.000 1.054 136 T CA 1.214 63.377 62.100 0.105 0.000 1.135 136 T CB -0.124 68.794 68.868 0.083 0.000 0.869 136 T HN 0.172 nan 8.240 nan 0.000 0.466 137 L N -0.427 120.880 121.223 0.141 0.000 2.591 137 L HA 0.261 4.601 4.340 0.000 0.000 0.228 137 L C 0.652 177.602 176.870 0.134 0.000 1.133 137 L CA -0.321 54.589 54.840 0.117 0.000 0.880 137 L CB -0.394 41.727 42.059 0.104 0.000 1.033 137 L HN 0.244 nan 8.230 nan 0.000 0.450 138 Y N 1.691 122.036 120.300 0.074 0.000 2.597 138 Y HA 0.164 4.714 4.550 0.000 0.000 0.336 138 Y C 0.671 176.627 175.900 0.093 0.000 1.216 138 Y CA -0.059 58.094 58.100 0.088 0.000 1.463 138 Y CB 0.696 39.211 38.460 0.091 0.000 1.303 138 Y HN 0.100 nan 8.280 nan 0.000 0.576 139 S N 5.554 120.861 115.700 -0.655 0.000 2.570 139 S HA 0.545 5.015 4.470 0.000 0.000 0.270 139 S C -1.699 172.587 174.600 -0.524 0.000 1.149 139 S CA -0.888 57.102 58.200 -0.351 0.000 0.837 139 S CB 1.250 64.357 63.200 -0.155 0.000 1.124 139 S HN 0.646 nan 8.310 nan 0.000 0.465 140 F N 2.190 121.970 119.950 -0.284 0.000 2.686 140 F HA 0.507 5.034 4.527 0.000 0.000 0.365 140 F C -0.392 175.367 175.800 -0.068 0.000 1.196 140 F CA -0.716 57.187 58.000 -0.161 0.000 1.198 140 F CB 1.083 40.109 39.000 0.044 0.000 1.454 140 F HN 0.695 nan 8.300 nan 0.000 0.539 141 D N 2.269 122.457 120.400 -0.352 0.000 2.433 141 D HA -0.060 4.580 4.640 0.000 0.000 0.211 141 D C 1.930 178.027 176.300 -0.339 0.000 1.114 141 D CA 0.315 54.160 54.000 -0.258 0.000 0.837 141 D CB 0.338 41.050 40.800 -0.147 0.000 0.984 141 D HN 0.589 nan 8.370 nan 0.000 0.505 142 Q N 0.458 119.933 119.800 -0.541 0.000 2.308 142 Q HA -0.134 4.206 4.340 0.000 0.000 0.209 142 Q C 1.556 177.385 176.000 -0.285 0.000 0.985 142 Q CA 0.949 56.512 55.803 -0.399 0.000 0.881 142 Q CB -0.390 28.089 28.738 -0.432 0.000 0.917 142 Q HN 0.368 nan 8.270 nan 0.000 0.443 143 L N -0.027 121.022 121.223 -0.289 0.000 2.667 143 L HA 0.253 4.593 4.340 0.000 0.000 0.232 143 L C 0.335 177.159 176.870 -0.076 0.000 1.138 143 L CA -0.129 54.632 54.840 -0.130 0.000 0.921 143 L CB 0.304 42.333 42.059 -0.049 0.000 1.180 143 L HN -0.012 nan 8.230 nan 0.000 0.487 144 K N -0.091 120.256 120.400 -0.089 0.000 2.110 144 K HA 0.256 4.576 4.320 0.000 0.000 0.263 144 K C 1.052 177.620 176.600 -0.053 0.000 0.975 144 K CA -0.073 56.182 56.287 -0.052 0.000 0.895 144 K CB 1.730 34.203 32.500 -0.045 0.000 1.060 144 K HN -0.068 nan 8.250 nan 0.000 0.448 145 T N -2.012 112.520 114.554 -0.037 0.000 3.015 145 T HA 0.017 4.367 4.350 0.000 0.000 0.250 145 T C 1.109 175.791 174.700 -0.029 0.000 1.057 145 T CA 0.125 62.204 62.100 -0.034 0.000 1.066 145 T CB 0.053 68.905 68.868 -0.027 0.000 0.959 145 T HN 0.306 nan 8.240 nan 0.000 0.488 146 N N 2.695 121.380 118.700 -0.025 0.000 2.093 146 N HA 0.013 4.753 4.740 0.000 0.000 0.191 146 N C 0.397 175.893 175.510 -0.024 0.000 1.062 146 N CA 1.059 54.097 53.050 -0.020 0.000 0.854 146 N CB -0.709 37.770 38.487 -0.014 0.000 1.043 146 N HN 0.712 nan 8.380 nan 0.000 0.438 147 K N 1.352 121.737 120.400 -0.025 0.000 2.433 147 K HA -0.154 4.166 4.320 0.000 0.000 0.247 147 K C -0.185 176.397 176.600 -0.030 0.000 1.047 147 K CA 0.929 57.199 56.287 -0.028 0.000 1.122 147 K CB -0.502 31.973 32.500 -0.041 0.000 0.719 147 K HN 0.286 nan 8.250 nan 0.000 0.443 148 S N 2.201 117.885 115.700 -0.025 0.000 2.592 148 S HA 0.148 4.618 4.470 0.000 0.000 0.243 148 S C -0.771 173.814 174.600 -0.026 0.000 1.160 148 S CA -0.198 57.988 58.200 -0.025 0.000 1.145 148 S CB -0.555 62.634 63.200 -0.019 0.000 0.909 148 S HN 0.972 nan 8.310 nan 0.000 0.487 149 E N -0.703 119.477 120.200 -0.032 0.000 7.619 149 E HA -0.164 4.186 4.350 0.000 0.000 0.464 149 E C -2.763 173.822 176.600 -0.025 0.000 0.419 149 E CA -0.263 56.116 56.400 -0.034 0.000 0.751 149 E CB -2.107 27.572 29.700 -0.035 0.000 0.967 149 E HN 0.386 nan 8.360 nan 0.000 0.328 150 P HA 0.034 nan 4.420 nan 0.000 0.271 150 P C -0.529 176.763 177.300 -0.014 0.000 1.233 150 P CA -0.355 62.736 63.100 -0.015 0.000 0.789 150 P CB 0.494 32.186 31.700 -0.013 0.000 0.951 151 R N 2.895 123.390 120.500 -0.008 0.000 2.216 151 R HA 0.180 4.520 4.340 0.000 0.000 0.332 151 R C -0.589 175.705 176.300 -0.009 0.000 1.056 151 R CA -0.189 55.905 56.100 -0.009 0.000 0.901 151 R CB 0.266 30.563 30.300 -0.005 0.000 1.039 151 R HN 0.364 nan 8.270 nan 0.000 0.456 152 R N 6.112 126.603 120.500 -0.015 0.000 2.681 152 R HA 0.213 4.553 4.340 0.000 0.000 0.277 152 R C -1.853 174.431 176.300 -0.027 0.000 1.563 152 R CA -1.624 54.465 56.100 -0.019 0.000 1.673 152 R CB 1.202 31.490 30.300 -0.020 0.000 1.258 152 R HN 0.550 nan 8.270 nan 0.000 0.650 153 P HA -0.094 nan 4.420 nan 0.000 0.223 153 P C 0.511 177.786 177.300 -0.043 0.000 1.151 153 P CA 0.175 63.258 63.100 -0.028 0.000 0.787 153 P CB 0.521 32.209 31.700 -0.019 0.000 0.788 154 L N 1.451 122.644 121.223 -0.049 0.000 2.485 154 L HA 0.101 4.441 4.340 0.000 0.000 0.279 154 L C 1.510 178.317 176.870 -0.106 0.000 1.124 154 L CA 0.278 55.073 54.840 -0.075 0.000 0.888 154 L CB -0.109 41.906 42.059 -0.072 0.000 1.217 154 L HN -0.194 nan 8.230 nan 0.000 0.464 155 R N 3.219 123.648 120.500 -0.119 0.000 2.282 155 R HA 0.229 4.569 4.340 0.000 0.000 0.195 155 R C -0.259 175.913 176.300 -0.213 0.000 0.909 155 R CA 0.199 56.214 56.100 -0.141 0.000 1.039 155 R CB 0.486 30.727 30.300 -0.099 0.000 1.015 155 R HN 0.516 nan 8.270 nan 0.000 0.513 156 K N 0.479 120.738 120.400 -0.234 0.000 2.502 156 K HA 0.433 4.753 4.320 0.000 0.000 0.257 156 K C -1.318 175.080 176.600 -0.337 0.000 0.938 156 K CA -0.551 55.551 56.287 -0.307 0.000 0.819 156 K CB 2.897 35.273 32.500 -0.206 0.000 1.333 156 K HN -0.152 nan 8.250 nan 0.000 0.434 157 M N 2.184 121.512 119.600 -0.454 0.000 2.324 157 M HA 0.323 4.803 4.480 0.000 0.000 0.288 157 M C -1.856 174.177 176.300 -0.445 0.000 1.097 157 M CA -0.898 54.144 55.300 -0.430 0.000 0.928 157 M CB 2.062 34.372 32.600 -0.483 0.000 1.648 157 M HN 0.411 nan 8.290 nan 0.000 0.460 158 V N 5.176 124.865 119.914 -0.376 0.000 2.370 158 V HA 0.459 4.579 4.120 0.000 0.000 0.279 158 V C -0.824 175.050 176.094 -0.367 0.000 1.029 158 V CA -0.377 61.741 62.300 -0.303 0.000 0.870 158 V CB 1.233 32.947 31.823 -0.180 0.000 0.984 158 V HN 0.640 nan 8.190 nan 0.000 0.451 159 F N 3.211 123.133 119.950 -0.046 0.000 2.394 159 F HA 0.419 4.946 4.527 0.000 0.000 0.340 159 F C 0.539 176.244 175.800 -0.157 0.000 1.105 159 F CA -0.706 57.242 58.000 -0.087 0.000 1.124 159 F CB 1.016 40.003 39.000 -0.021 0.000 1.145 159 F HN 0.469 nan 8.300 nan 0.000 0.505 160 N N 1.493 120.145 118.700 -0.080 0.000 2.498 160 N HA 0.607 5.347 4.740 0.000 0.000 0.287 160 N C -1.436 174.085 175.510 0.018 0.000 1.097 160 N CA -0.457 52.505 53.050 -0.148 0.000 0.973 160 N CB 1.231 39.427 38.487 -0.485 0.000 1.153 160 N HN 0.399 nan 8.380 nan 0.000 0.472 161 V N 1.677 121.619 119.914 0.047 0.000 2.680 161 V HA 0.585 4.705 4.120 0.000 0.000 0.309 161 V C -2.055 174.089 176.094 0.084 0.000 1.052 161 V CA -1.856 60.482 62.300 0.064 0.000 0.908 161 V CB 1.733 33.585 31.823 0.048 0.000 1.001 161 V HN 0.586 nan 8.190 nan 0.000 0.431 162 P HA -0.133 nan 4.420 nan 0.000 0.216 162 P C 0.685 178.032 177.300 0.079 0.000 1.167 162 P CA 2.541 65.697 63.100 0.094 0.000 0.914 162 P CB -0.062 31.687 31.700 0.081 0.000 0.793 163 T N -5.761 108.830 114.554 0.061 0.000 2.916 163 T HA 0.456 4.806 4.350 0.000 0.000 0.292 163 T C 0.731 175.458 174.700 0.044 0.000 1.064 163 T CA -1.014 61.117 62.100 0.052 0.000 1.011 163 T CB 1.930 70.824 68.868 0.043 0.000 1.152 163 T HN -0.191 nan 8.240 nan 0.000 0.510 164 R N 0.045 120.568 120.500 0.039 0.000 2.249 164 R HA -0.032 4.308 4.340 0.000 0.000 0.230 164 R C 2.422 178.739 176.300 0.029 0.000 1.121 164 R CA 1.352 57.472 56.100 0.033 0.000 0.997 164 R CB -0.213 30.104 30.300 0.029 0.000 0.867 164 R HN 0.708 nan 8.270 nan 0.000 0.465 165 R N 0.182 120.699 120.500 0.028 0.000 2.115 165 R HA -0.095 4.245 4.340 0.000 0.000 0.226 165 R C 0.799 177.115 176.300 0.026 0.000 1.100 165 R CA 1.514 57.628 56.100 0.024 0.000 0.980 165 R CB 0.157 30.470 30.300 0.022 0.000 0.875 165 R HN 0.154 nan 8.270 nan 0.000 0.445 166 E N 0.326 120.544 120.200 0.032 0.000 2.512 166 E HA -0.020 4.330 4.350 0.000 0.000 0.195 166 E C 1.324 177.944 176.600 0.033 0.000 1.083 166 E CA 0.133 56.554 56.400 0.034 0.000 0.873 166 E CB 0.130 29.853 29.700 0.038 0.000 0.897 166 E HN 0.355 nan 8.360 nan 0.000 0.514 167 L N -0.439 120.802 121.223 0.031 0.000 2.072 167 L HA -0.139 4.201 4.340 0.000 0.000 0.205 167 L C 2.125 179.011 176.870 0.026 0.000 1.079 167 L CA 1.199 56.056 54.840 0.029 0.000 0.752 167 L CB -0.344 41.730 42.059 0.026 0.000 0.906 167 L HN 0.150 nan 8.230 nan 0.000 0.436 168 T N -0.726 113.844 114.554 0.027 0.000 2.737 168 T HA -0.157 4.193 4.350 0.000 0.000 0.265 168 T C 2.106 176.833 174.700 0.046 0.000 1.038 168 T CA 1.704 63.822 62.100 0.030 0.000 1.144 168 T CB -0.132 68.752 68.868 0.027 0.000 0.866 168 T HN 0.526 nan 8.240 nan 0.000 0.434 169 S N 0.950 116.687 115.700 0.062 0.000 2.402 169 S HA 0.025 4.495 4.470 0.000 0.000 0.229 169 S C 2.359 177.020 174.600 0.102 0.000 1.021 169 S CA 1.140 59.415 58.200 0.125 0.000 0.974 169 S CB -0.867 62.404 63.200 0.118 0.000 0.800 169 S HN 0.497 nan 8.310 nan 0.000 0.484 170 G N 1.294 110.113 108.800 0.030 0.000 2.443 170 G HA2 -0.047 3.913 3.960 0.000 0.000 0.219 170 G HA3 -0.047 3.913 3.960 0.000 0.000 0.219 170 G C 1.371 176.245 174.900 -0.044 0.000 1.131 170 G CA 0.535 45.621 45.100 -0.023 0.000 0.775 170 G HN 0.646 nan 8.290 nan 0.000 0.547 171 E N -0.115 120.073 120.200 -0.020 0.000 2.158 171 E HA 0.043 4.393 4.350 0.000 0.000 0.191 171 E C 2.651 179.187 176.600 -0.106 0.000 0.982 171 E CA 0.078 56.457 56.400 -0.036 0.000 0.823 171 E CB 0.015 29.709 29.700 -0.009 0.000 0.766 171 E HN 0.274 nan 8.360 nan 0.000 0.468 172 R N 0.594 121.025 120.500 -0.115 0.000 2.092 172 R HA -0.027 4.313 4.340 0.000 0.000 0.231 172 R C 2.327 178.333 176.300 -0.490 0.000 1.119 172 R CA 0.994 56.913 56.100 -0.301 0.000 0.970 172 R CB -0.168 30.050 30.300 -0.138 0.000 0.864 172 R HN 0.084 nan 8.270 nan 0.000 0.440 173 A N 1.034 123.651 122.820 -0.338 0.000 1.908 173 A HA -0.160 4.160 4.320 0.000 0.000 0.218 173 A C 2.067 179.397 177.584 -0.424 0.000 1.181 173 A CA 1.294 52.942 52.037 -0.648 0.000 0.627 173 A CB -0.444 18.143 19.000 -0.689 0.000 0.818 173 A HN 0.208 nan 8.150 nan 0.000 0.445 174 I N -0.801 119.615 120.570 -0.257 0.000 2.353 174 I HA -0.249 3.921 4.170 0.000 0.000 0.248 174 I C 2.761 178.803 176.117 -0.125 0.000 1.119 174 I CA 1.531 62.737 61.300 -0.157 0.000 1.417 174 I CB -0.282 37.704 38.000 -0.023 0.000 1.078 174 I HN 0.539 nan 8.210 nan 0.000 0.421 175 Q N 0.694 120.400 119.800 -0.158 0.000 2.079 175 Q HA -0.224 4.116 4.340 0.000 0.000 0.200 175 Q C 2.102 178.091 176.000 -0.018 0.000 0.974 175 Q CA 1.743 57.491 55.803 -0.092 0.000 0.840 175 Q CB -0.081 28.582 28.738 -0.124 0.000 0.898 175 Q HN 0.620 nan 8.270 nan 0.000 0.430 176 H N -1.365 117.607 119.070 -0.164 0.000 2.326 176 H HA -0.031 4.525 4.556 0.000 0.000 0.301 176 H C 2.045 177.289 175.328 -0.139 0.000 1.081 176 H CA 0.415 56.360 56.048 -0.172 0.000 1.334 176 H CB -0.101 29.524 29.762 -0.228 0.000 1.385 176 H HN 0.467 nan 8.280 nan 0.000 0.504 177 G N 0.946 109.716 108.800 -0.050 0.000 2.442 177 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 177 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 177 G C 1.645 176.511 174.900 -0.057 0.000 1.141 177 G CA 0.733 45.776 45.100 -0.094 0.000 0.763 177 G HN 0.217 nan 8.290 nan 0.000 0.554 178 L N 0.277 121.478 121.223 -0.036 0.000 2.109 178 L HA 0.068 4.408 4.340 0.000 0.000 0.207 178 L C 3.338 180.228 176.870 0.032 0.000 1.086 178 L CA 0.820 55.671 54.840 0.019 0.000 0.760 178 L CB -0.265 41.828 42.059 0.057 0.000 0.910 178 L HN 0.313 nan 8.230 nan 0.000 0.437 179 A N 0.124 122.955 122.820 0.018 0.000 1.929 179 A HA -0.102 4.218 4.320 0.000 0.000 0.216 179 A C 2.183 179.763 177.584 -0.006 0.000 1.176 179 A CA 1.122 53.161 52.037 0.004 0.000 0.628 179 A CB -0.449 18.540 19.000 -0.018 0.000 0.816 179 A HN 0.310 nan 8.150 nan 0.000 0.444 180 I N -0.300 120.267 120.570 -0.006 0.000 2.286 180 I HA -0.223 3.947 4.170 0.000 0.000 0.245 180 I C 2.959 179.086 176.117 0.016 0.000 1.104 180 I CA 0.930 62.228 61.300 -0.002 0.000 1.397 180 I CB -0.340 37.664 38.000 0.006 0.000 1.072 180 I HN 0.346 nan 8.210 nan 0.000 0.417 181 A N 0.826 123.659 122.820 0.022 0.000 1.940 181 A HA -0.201 4.119 4.320 0.000 0.000 0.219 181 A C 2.483 180.109 177.584 0.070 0.000 1.176 181 A CA 2.025 54.088 52.037 0.043 0.000 0.631 181 A CB -0.695 18.334 19.000 0.049 0.000 0.814 181 A HN 0.457 nan 8.150 nan 0.000 0.446 182 A N -0.766 122.095 122.820 0.069 0.000 1.930 182 A HA 0.255 4.575 4.320 0.000 0.000 0.215 182 A C 2.360 179.996 177.584 0.086 0.000 1.176 182 A CA 1.582 53.674 52.037 0.091 0.000 0.632 182 A CB -1.174 17.876 19.000 0.084 0.000 0.819 182 A HN 0.665 nan 8.150 nan 0.000 0.445 183 G N 0.228 109.055 108.800 0.045 0.000 2.421 183 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 183 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 183 G C 1.515 176.454 174.900 0.066 0.000 1.171 183 G CA 1.104 46.224 45.100 0.034 0.000 0.775 183 G HN 0.447 nan 8.290 nan 0.000 0.543 184 I N 0.468 121.066 120.570 0.047 0.000 2.226 184 I HA -0.170 4.000 4.170 0.000 0.000 0.245 184 I C 2.721 178.860 176.117 0.036 0.000 1.100 184 I CA 1.461 62.778 61.300 0.028 0.000 1.374 184 I CB -0.150 37.854 38.000 0.006 0.000 1.057 184 I HN 0.179 nan 8.210 nan 0.000 0.413 185 K N 1.283 121.736 120.400 0.088 0.000 2.057 185 K HA -0.164 4.156 4.320 0.000 0.000 0.206 185 K C 2.212 178.942 176.600 0.217 0.000 1.050 185 K CA 1.401 57.786 56.287 0.163 0.000 0.935 185 K CB -0.061 32.587 32.500 0.247 0.000 0.715 185 K HN 0.271 nan 8.250 nan 0.000 0.439 186 A N 1.230 124.178 122.820 0.214 0.000 1.877 186 A HA -0.090 4.230 4.320 0.000 0.000 0.216 186 A C 2.357 180.078 177.584 0.228 0.000 1.186 186 A CA 1.828 54.026 52.037 0.268 0.000 0.620 186 A CB -0.879 18.352 19.000 0.385 0.000 0.822 186 A HN 0.476 nan 8.150 nan 0.000 0.443 187 A N 0.119 123.055 122.820 0.192 0.000 1.892 187 A HA -0.231 4.089 4.320 0.000 0.000 0.218 187 A C 2.109 179.745 177.584 0.087 0.000 1.188 187 A CA 1.977 54.098 52.037 0.140 0.000 0.631 187 A CB -0.514 18.545 19.000 0.098 0.000 0.822 187 A HN 0.567 nan 8.150 nan 0.000 0.447 188 K N -0.642 119.779 120.400 0.035 0.000 2.097 188 K HA -0.134 4.186 4.320 0.000 0.000 0.206 188 K C 1.421 178.074 176.600 0.088 0.000 1.049 188 K CA 1.342 57.604 56.287 -0.042 0.000 0.933 188 K CB -0.277 32.027 32.500 -0.328 0.000 0.717 188 K HN 0.415 nan 8.250 nan 0.000 0.442 189 D N 1.257 121.803 120.400 0.243 0.000 2.117 189 D HA -0.099 4.541 4.640 0.000 0.000 0.198 189 D C 2.002 178.428 176.300 0.210 0.000 0.982 189 D CA 0.879 55.089 54.000 0.350 0.000 0.828 189 D CB -0.189 40.853 40.800 0.405 0.000 0.967 189 D HN 0.094 nan 8.370 nan 0.000 0.464 190 L N 0.529 121.848 121.223 0.159 0.000 2.046 190 L HA -0.075 4.265 4.340 0.000 0.000 0.208 190 L C 2.562 179.478 176.870 0.077 0.000 1.077 190 L CA 1.441 56.355 54.840 0.124 0.000 0.747 190 L CB -0.745 41.358 42.059 0.074 0.000 0.896 190 L HN 0.098 nan 8.230 nan 0.000 0.432 191 G N -0.184 108.669 108.800 0.088 0.000 2.418 191 G HA2 -0.259 3.702 3.960 0.000 0.000 0.217 191 G HA3 -0.259 3.702 3.960 0.000 0.000 0.217 191 G C 1.366 176.345 174.900 0.132 0.000 1.158 191 G CA 0.689 45.884 45.100 0.159 0.000 0.771 191 G HN 0.318 nan 8.290 nan 0.000 0.545 192 N N -0.023 118.661 118.700 -0.026 0.000 2.331 192 N HA 0.034 4.774 4.740 0.000 0.000 0.180 192 N C 1.083 176.318 175.510 -0.458 0.000 1.019 192 N CA 0.211 53.054 53.050 -0.344 0.000 0.881 192 N CB -0.173 37.758 38.487 -0.927 0.000 0.972 192 N HN 0.149 nan 8.380 nan 0.000 0.435 193 M N 2.335 121.809 119.600 -0.210 0.000 2.250 193 M HA 0.065 4.545 4.480 0.000 0.000 0.337 193 M C -1.988 174.230 176.300 -0.137 0.000 1.161 193 M CA -1.723 53.557 55.300 -0.033 0.000 1.088 193 M CB -0.146 32.426 32.600 -0.045 0.000 1.639 193 M HN -0.008 nan 8.290 nan 0.000 0.447 194 P HA 0.212 nan 4.420 nan 0.000 0.274 194 P C -2.370 174.835 177.300 -0.159 0.000 1.237 194 P CA -1.243 61.767 63.100 -0.150 0.000 0.793 194 P CB -0.105 31.529 31.700 -0.110 0.000 0.977 195 P HA -0.138 nan 4.420 nan 0.000 0.223 195 P C 0.950 178.172 177.300 -0.130 0.000 1.144 195 P CA 1.466 64.497 63.100 -0.116 0.000 0.783 195 P CB -0.543 31.071 31.700 -0.143 0.000 0.771 196 N N -1.573 117.035 118.700 -0.152 0.000 2.398 196 N HA 0.069 4.809 4.740 0.000 0.000 0.188 196 N C 1.302 176.738 175.510 -0.124 0.000 1.122 196 N CA 0.240 53.214 53.050 -0.127 0.000 0.866 196 N CB -0.317 38.096 38.487 -0.124 0.000 0.970 196 N HN 0.143 nan 8.380 nan 0.000 0.462 197 I N -1.022 119.443 120.570 -0.174 0.000 3.739 197 I HA 0.112 4.282 4.170 0.000 0.000 0.272 197 I C 0.299 176.163 176.117 -0.422 0.000 1.167 197 I CA -0.297 60.849 61.300 -0.258 0.000 1.386 197 I CB 0.386 38.211 38.000 -0.291 0.000 1.490 197 I HN 0.187 nan 8.210 nan 0.000 0.452 198 C N 4.298 123.335 119.300 -0.437 0.000 2.365 198 C HA 0.287 4.747 4.460 0.000 0.000 0.412 198 C C 0.440 175.395 174.990 -0.058 0.000 1.023 198 C CA -0.742 58.055 59.018 -0.368 0.000 1.287 198 C CB -2.617 24.980 27.740 -0.238 0.000 1.675 198 C HN 0.404 nan 8.230 nan 0.000 0.520 199 N N 3.156 121.876 118.700 0.034 0.000 2.725 199 N HA 0.591 5.331 4.740 0.000 0.000 0.312 199 N C 0.919 176.500 175.510 0.118 0.000 1.295 199 N CA -0.178 52.911 53.050 0.065 0.000 0.914 199 N CB 0.360 38.874 38.487 0.046 0.000 1.177 199 N HN 0.278 nan 8.380 nan 0.000 0.601 200 A N -0.711 122.165 122.820 0.093 0.000 1.972 200 A HA 0.014 4.334 4.320 0.000 0.000 0.219 200 A C 2.057 179.695 177.584 0.089 0.000 1.169 200 A CA 2.039 54.131 52.037 0.093 0.000 0.635 200 A CB -1.552 17.499 19.000 0.086 0.000 0.810 200 A HN 0.801 nan 8.150 nan 0.000 0.446 201 A N -1.823 121.051 122.820 0.090 0.000 1.969 201 A HA -0.048 4.272 4.320 0.000 0.000 0.218 201 A C 2.077 179.717 177.584 0.094 0.000 1.169 201 A CA 1.481 53.564 52.037 0.076 0.000 0.635 201 A CB -0.673 18.368 19.000 0.069 0.000 0.810 201 A HN 0.681 nan 8.150 nan 0.000 0.445 202 Y N 0.451 120.752 120.300 0.001 0.000 2.200 202 Y HA -0.105 4.445 4.550 0.000 0.000 0.290 202 Y C 1.921 177.807 175.900 -0.023 0.000 1.137 202 Y CA 1.660 59.755 58.100 -0.009 0.000 1.163 202 Y CB -0.209 38.244 38.460 -0.012 0.000 0.988 202 Y HN 0.218 nan 8.280 nan 0.000 0.518 203 L N -0.630 120.629 121.223 0.060 0.000 2.056 203 L HA -0.205 4.135 4.340 0.000 0.000 0.207 203 L C 2.751 179.585 176.870 -0.059 0.000 1.078 203 L CA 1.137 55.958 54.840 -0.033 0.000 0.749 203 L CB -0.965 41.124 42.059 0.050 0.000 0.901 203 L HN 0.303 nan 8.230 nan 0.000 0.433 204 A N -0.822 121.991 122.820 -0.011 0.000 1.933 204 A HA -0.242 4.078 4.320 0.000 0.000 0.218 204 A C 2.544 180.110 177.584 -0.030 0.000 1.175 204 A CA 2.064 54.102 52.037 0.002 0.000 0.628 204 A CB -0.663 18.347 19.000 0.017 0.000 0.814 204 A HN 0.394 nan 8.150 nan 0.000 0.444 205 S N -1.159 114.489 115.700 -0.086 0.000 2.383 205 S HA -0.169 4.301 4.470 0.000 0.000 0.227 205 S C 2.107 176.617 174.600 -0.151 0.000 1.026 205 S CA 1.461 59.592 58.200 -0.114 0.000 0.981 205 S CB -0.339 62.772 63.200 -0.148 0.000 0.818 205 S HN 0.578 nan 8.310 nan 0.000 0.472 206 Q N 0.889 120.534 119.800 -0.258 0.000 2.083 206 Q HA 0.118 4.458 4.340 0.000 0.000 0.198 206 Q C 2.593 178.619 176.000 0.043 0.000 0.969 206 Q CA 1.440 57.104 55.803 -0.231 0.000 0.838 206 Q CB -1.024 27.400 28.738 -0.522 0.000 0.900 206 Q HN 0.658 nan 8.270 nan 0.000 0.436 207 A N 1.494 124.360 122.820 0.076 0.000 1.933 207 A HA -0.195 4.125 4.320 0.000 0.000 0.218 207 A C 2.174 179.835 177.584 0.128 0.000 1.175 207 A CA 1.300 53.452 52.037 0.191 0.000 0.628 207 A CB -0.419 18.666 19.000 0.140 0.000 0.814 207 A HN 0.226 nan 8.150 nan 0.000 0.444 208 R N -0.764 119.777 120.500 0.069 0.000 2.092 208 R HA -0.131 4.210 4.340 0.000 0.000 0.231 208 R C 2.374 178.713 176.300 0.065 0.000 1.119 208 R CA 1.583 57.717 56.100 0.057 0.000 0.970 208 R CB -0.314 30.003 30.300 0.029 0.000 0.864 208 R HN 0.688 nan 8.270 nan 0.000 0.440 209 Q N 0.275 120.112 119.800 0.062 0.000 2.167 209 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 209 Q C 2.041 178.110 176.000 0.115 0.000 0.970 209 Q CA 0.796 56.639 55.803 0.066 0.000 0.855 209 Q CB -0.015 28.749 28.738 0.044 0.000 0.911 209 Q HN 0.147 nan 8.270 nan 0.000 0.438 210 L N 0.378 121.707 121.223 0.177 0.000 2.093 210 L HA -0.064 4.276 4.340 0.000 0.000 0.208 210 L C 2.077 179.076 176.870 0.214 0.000 1.085 210 L CA 1.828 56.798 54.840 0.216 0.000 0.755 210 L CB -0.601 41.562 42.059 0.173 0.000 0.904 210 L HN 0.088 nan 8.230 nan 0.000 0.435 211 A N -1.006 121.904 122.820 0.150 0.000 1.930 211 A HA -0.165 4.155 4.320 0.000 0.000 0.217 211 A C 1.902 179.554 177.584 0.114 0.000 1.175 211 A CA 1.655 53.772 52.037 0.134 0.000 0.627 211 A CB -0.644 18.414 19.000 0.097 0.000 0.815 211 A HN 0.498 nan 8.150 nan 0.000 0.443 212 D N -0.263 120.185 120.400 0.080 0.000 2.269 212 D HA -0.023 4.617 4.640 0.000 0.000 0.208 212 D C 1.950 178.249 176.300 -0.002 0.000 0.963 212 D CA 1.226 55.249 54.000 0.038 0.000 0.864 212 D CB -0.130 40.684 40.800 0.024 0.000 0.936 212 D HN 0.358 nan 8.370 nan 0.000 0.505 213 S N -0.639 115.054 115.700 -0.012 0.000 2.461 213 S HA -0.039 4.431 4.470 0.000 0.000 0.228 213 S C 0.199 174.523 174.600 -0.460 0.000 1.005 213 S CA 0.325 58.384 58.200 -0.235 0.000 0.942 213 S CB 0.122 63.160 63.200 -0.270 0.000 0.776 213 S HN 0.306 nan 8.310 nan 0.000 0.514 214 Y N 0.481 120.799 120.300 0.031 0.000 2.624 214 Y HA 0.244 4.794 4.550 0.000 0.000 0.302 214 Y C 1.359 177.290 175.900 0.051 0.000 0.939 214 Y CA -0.830 57.295 58.100 0.042 0.000 1.116 214 Y CB -0.298 38.190 38.460 0.046 0.000 1.173 214 Y HN 0.150 nan 8.280 nan 0.000 0.631 215 S N -1.009 114.767 115.700 0.126 0.000 2.440 215 S HA -0.224 4.246 4.470 0.000 0.000 0.238 215 S C 1.730 176.383 174.600 0.088 0.000 1.010 215 S CA 1.182 59.438 58.200 0.094 0.000 0.972 215 S CB -0.007 63.224 63.200 0.052 0.000 0.774 215 S HN 0.522 nan 8.310 nan 0.000 0.501 216 K N 1.360 121.819 120.400 0.097 0.000 2.148 216 K HA 0.061 4.381 4.320 0.000 0.000 0.204 216 K C 1.100 177.739 176.600 0.065 0.000 1.050 216 K CA 1.304 57.635 56.287 0.074 0.000 0.942 216 K CB -0.095 32.451 32.500 0.076 0.000 0.724 216 K HN 0.474 nan 8.250 nan 0.000 0.446 217 N N -0.686 118.081 118.700 0.111 0.000 2.168 217 N HA 0.051 4.791 4.740 0.000 0.000 0.216 217 N C -0.744 174.825 175.510 0.097 0.000 1.259 217 N CA 0.132 53.216 53.050 0.056 0.000 0.902 217 N CB 1.533 40.089 38.487 0.116 0.000 1.079 217 N HN -0.156 nan 8.380 nan 0.000 0.507 218 V N 2.510 122.518 119.914 0.158 0.000 2.409 218 V HA 0.517 4.637 4.120 0.000 0.000 0.291 218 V C -0.232 175.921 176.094 0.099 0.000 1.020 218 V CA -0.596 61.793 62.300 0.148 0.000 0.848 218 V CB 2.125 34.057 31.823 0.181 0.000 0.990 218 V HN -0.027 nan 8.190 nan 0.000 0.430 219 I N 3.297 123.909 120.570 0.070 0.000 2.569 219 I HA 0.572 4.742 4.170 0.000 0.000 0.296 219 I C -0.095 176.059 176.117 0.061 0.000 1.028 219 I CA -0.236 61.099 61.300 0.059 0.000 1.082 219 I CB 2.566 40.593 38.000 0.044 0.000 1.264 219 I HN 0.492 nan 8.210 nan 0.000 0.429 220 T N 5.465 120.058 114.554 0.065 0.000 2.841 220 T HA 0.589 4.939 4.350 0.000 0.000 0.283 220 T C -0.595 174.147 174.700 0.069 0.000 1.000 220 T CA -0.738 61.404 62.100 0.069 0.000 0.977 220 T CB 1.369 70.282 68.868 0.075 0.000 0.979 220 T HN 0.469 nan 8.240 nan 0.000 0.446 221 R N 1.399 121.947 120.500 0.080 0.000 2.686 221 R HA 0.771 5.111 4.340 0.000 0.000 0.286 221 R C -1.374 174.967 176.300 0.068 0.000 0.969 221 R CA -0.906 55.242 56.100 0.080 0.000 0.898 221 R CB 2.109 32.475 30.300 0.110 0.000 1.183 221 R HN 0.326 nan 8.270 nan 0.000 0.456 222 V N 4.088 124.030 119.914 0.046 0.000 2.409 222 V HA 0.388 4.508 4.120 0.000 0.000 0.291 222 V C -0.557 175.537 176.094 -0.001 0.000 1.020 222 V CA -0.767 61.547 62.300 0.024 0.000 0.848 222 V CB 1.634 33.469 31.823 0.021 0.000 0.990 222 V HN 0.545 nan 8.190 nan 0.000 0.430 223 I N 4.652 125.198 120.570 -0.041 0.000 2.307 223 I HA 0.580 4.750 4.170 0.000 0.000 0.289 223 I C 0.993 177.037 176.117 -0.122 0.000 1.021 223 I CA 0.633 61.879 61.300 -0.090 0.000 1.224 223 I CB 1.302 39.195 38.000 -0.177 0.000 1.376 223 I HN 0.689 nan 8.210 nan 0.000 0.470 224 G N 3.926 112.671 108.800 -0.092 0.000 2.510 224 G HA2 0.238 4.198 3.960 0.000 0.000 0.280 224 G HA3 0.238 4.198 3.960 0.000 0.000 0.280 224 G C 0.582 175.405 174.900 -0.128 0.000 1.386 224 G CA -0.226 44.818 45.100 -0.093 0.000 1.047 224 G HN 0.615 nan 8.290 nan 0.000 0.527 225 E N -1.191 118.952 120.200 -0.095 0.000 2.047 225 E HA -0.155 4.195 4.350 0.000 0.000 0.191 225 E C 2.429 178.984 176.600 -0.075 0.000 0.987 225 E CA 1.167 57.509 56.400 -0.096 0.000 0.799 225 E CB 0.019 29.686 29.700 -0.055 0.000 0.752 225 E HN 0.445 nan 8.360 nan 0.000 0.449 226 Q N 1.160 120.931 119.800 -0.047 0.000 2.061 226 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 226 Q C 1.904 177.880 176.000 -0.040 0.000 0.984 226 Q CA 1.907 57.693 55.803 -0.030 0.000 0.846 226 Q CB -0.127 28.601 28.738 -0.017 0.000 0.902 226 Q HN 0.276 nan 8.270 nan 0.000 0.421 227 Q N -0.850 118.918 119.800 -0.052 0.000 2.084 227 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 227 Q C 2.197 178.145 176.000 -0.087 0.000 0.978 227 Q CA 1.751 57.522 55.803 -0.053 0.000 0.844 227 Q CB -0.186 28.521 28.738 -0.052 0.000 0.898 227 Q HN 0.445 nan 8.270 nan 0.000 0.426 228 M N 0.379 119.892 119.600 -0.145 0.000 2.108 228 M HA -0.210 4.270 4.480 0.000 0.000 0.261 228 M C 2.267 178.466 176.300 -0.169 0.000 1.066 228 M CA 1.416 56.592 55.300 -0.206 0.000 1.107 228 M CB -0.211 32.205 32.600 -0.307 0.000 1.356 228 M HN 0.073 nan 8.290 nan 0.000 0.406 229 K N 0.634 120.971 120.400 -0.104 0.000 2.032 229 K HA -0.211 4.109 4.320 0.000 0.000 0.209 229 K C 1.687 178.265 176.600 -0.037 0.000 1.048 229 K CA 1.787 58.048 56.287 -0.044 0.000 0.927 229 K CB -0.008 32.507 32.500 0.025 0.000 0.712 229 K HN 0.319 nan 8.250 nan 0.000 0.441 230 E N 0.449 120.634 120.200 -0.026 0.000 2.110 230 E HA -0.159 4.192 4.350 0.000 0.000 0.193 230 E C 1.823 178.410 176.600 -0.022 0.000 0.988 230 E CA 1.115 57.510 56.400 -0.007 0.000 0.804 230 E CB 0.007 29.706 29.700 -0.002 0.000 0.745 230 E HN 0.291 nan 8.360 nan 0.000 0.458 231 L N -0.576 120.618 121.223 -0.047 0.000 2.551 231 L HA 0.057 4.397 4.340 0.000 0.000 0.228 231 L C 1.304 178.122 176.870 -0.087 0.000 1.153 231 L CA 0.426 55.248 54.840 -0.031 0.000 0.851 231 L CB -0.160 41.905 42.059 0.011 0.000 0.959 231 L HN 0.345 nan 8.230 nan 0.000 0.451 232 G N 0.124 108.801 108.800 -0.204 0.000 2.147 232 G HA2 -0.321 3.639 3.960 0.000 0.000 0.244 232 G HA3 -0.321 3.639 3.960 0.000 0.000 0.244 232 G C 0.342 174.877 174.900 -0.608 0.000 1.005 232 G CA -0.057 44.791 45.100 -0.419 0.000 0.713 232 G HN 0.317 nan 8.290 nan 0.000 0.515 233 M N 1.551 120.881 119.600 -0.451 0.000 3.586 233 M HA 0.270 4.750 4.480 0.000 0.000 0.225 233 M C 1.439 177.604 176.300 -0.225 0.000 1.428 233 M CA -0.346 54.806 55.300 -0.246 0.000 1.613 233 M CB -0.107 32.391 32.600 -0.170 0.000 1.063 233 M HN 0.228 nan 8.290 nan 0.000 0.593 234 H N -1.150 117.945 119.070 0.041 0.000 2.462 234 H HA -0.036 4.520 4.556 0.000 0.000 0.292 234 H C 2.236 177.589 175.328 0.040 0.000 1.049 234 H CA 1.122 57.191 56.048 0.036 0.000 1.334 234 H CB 0.041 29.828 29.762 0.041 0.000 1.404 234 H HN 0.491 nan 8.280 nan 0.000 0.544 235 S N 0.195 115.983 115.700 0.146 0.000 2.355 235 S HA -0.176 4.294 4.470 0.000 0.000 0.222 235 S C 2.071 176.701 174.600 0.049 0.000 1.031 235 S CA 0.732 58.985 58.200 0.090 0.000 0.993 235 S CB -0.403 62.845 63.200 0.079 0.000 0.859 235 S HN 0.371 nan 8.310 nan 0.000 0.453 236 Y N 2.164 122.418 120.300 -0.077 0.000 2.128 236 Y HA -0.069 4.481 4.550 0.000 0.000 0.284 236 Y C 2.017 177.850 175.900 -0.112 0.000 1.154 236 Y CA 1.467 59.507 58.100 -0.101 0.000 1.149 236 Y CB -0.820 37.586 38.460 -0.090 0.000 0.976 236 Y HN 0.251 nan 8.280 nan 0.000 0.505 237 L N -0.690 120.616 121.223 0.139 0.000 2.042 237 L HA -0.273 4.067 4.340 0.000 0.000 0.210 237 L C 2.721 179.590 176.870 -0.003 0.000 1.076 237 L CA 1.252 56.122 54.840 0.051 0.000 0.749 237 L CB -0.970 41.111 42.059 0.037 0.000 0.893 237 L HN 0.306 nan 8.230 nan 0.000 0.432 238 A N -0.385 122.405 122.820 -0.051 0.000 1.908 238 A HA -0.175 4.145 4.320 0.000 0.000 0.218 238 A C 2.315 179.597 177.584 -0.504 0.000 1.181 238 A CA 1.885 53.813 52.037 -0.181 0.000 0.627 238 A CB -0.867 18.050 19.000 -0.137 0.000 0.818 238 A HN 0.207 nan 8.150 nan 0.000 0.445 239 V N -0.317 119.235 119.914 -0.603 0.000 2.332 239 V HA -0.204 3.916 4.120 0.000 0.000 0.248 239 V C 2.579 178.528 176.094 -0.242 0.000 1.055 239 V CA 2.100 64.011 62.300 -0.648 0.000 1.038 239 V CB -1.159 30.444 31.823 -0.368 0.000 0.651 239 V HN 0.639 nan 8.190 nan 0.000 0.450 240 G N -1.969 106.777 108.800 -0.089 0.000 2.985 240 G HA2 -0.092 3.868 3.960 0.000 0.000 0.209 240 G HA3 -0.092 3.868 3.960 0.000 0.000 0.209 240 G C 1.323 176.230 174.900 0.012 0.000 1.165 240 G CA 0.389 45.490 45.100 0.000 0.000 0.776 240 G HN 0.497 nan 8.290 nan 0.000 0.541 241 Q N 0.400 120.195 119.800 -0.008 0.000 2.077 241 Q HA -0.128 4.213 4.340 0.000 0.000 0.206 241 Q C 2.519 178.546 176.000 0.045 0.000 0.989 241 Q CA 1.815 57.631 55.803 0.021 0.000 0.853 241 Q CB -0.494 28.259 28.738 0.023 0.000 0.907 241 Q HN 0.380 nan 8.270 nan 0.000 0.418 242 G N 0.048 108.888 108.800 0.067 0.000 2.471 242 G HA2 -0.136 3.824 3.960 0.000 0.000 0.219 242 G HA3 -0.136 3.824 3.960 0.000 0.000 0.219 242 G C 0.577 175.514 174.900 0.060 0.000 1.125 242 G CA 0.549 45.695 45.100 0.077 0.000 0.775 242 G HN 0.320 nan 8.290 nan 0.000 0.548 243 S N -0.432 115.301 115.700 0.055 0.000 2.585 243 S HA 0.245 4.715 4.470 0.000 0.000 0.277 243 S C 1.510 176.132 174.600 0.036 0.000 1.241 243 S CA -0.009 58.220 58.200 0.049 0.000 1.041 243 S CB 1.426 64.661 63.200 0.058 0.000 0.987 243 S HN 0.519 nan 8.310 nan 0.000 0.512 244 Q N 3.206 123.024 119.800 0.029 0.000 2.297 244 Q HA 0.013 4.353 4.340 0.000 0.000 0.204 244 Q C -0.074 175.939 176.000 0.022 0.000 0.962 244 Q CA 0.843 56.659 55.803 0.021 0.000 0.879 244 Q CB -0.411 28.334 28.738 0.013 0.000 0.947 244 Q HN 0.699 nan 8.270 nan 0.000 0.462 245 N N 2.323 121.039 118.700 0.028 0.000 2.497 245 N HA 0.005 4.745 4.740 0.000 0.000 0.268 245 N C -0.906 174.625 175.510 0.034 0.000 1.171 245 N CA -0.158 52.911 53.050 0.032 0.000 0.948 245 N CB 0.680 39.192 38.487 0.041 0.000 1.069 245 N HN 0.282 nan 8.380 nan 0.000 0.460 246 E N 1.533 121.750 120.200 0.028 0.000 2.360 246 E HA 0.031 4.381 4.350 0.000 0.000 0.269 246 E C -0.658 175.962 176.600 0.033 0.000 1.022 246 E CA -0.319 56.093 56.400 0.021 0.000 0.887 246 E CB 0.659 30.364 29.700 0.009 0.000 0.990 246 E HN 0.400 nan 8.360 nan 0.000 0.426 247 S N 3.945 119.663 115.700 0.031 0.000 2.531 247 S HA 0.272 4.742 4.470 0.000 0.000 0.279 247 S C -0.329 174.265 174.600 -0.011 0.000 1.305 247 S CA -0.265 57.977 58.200 0.070 0.000 1.058 247 S CB 0.208 63.472 63.200 0.107 0.000 0.899 247 S HN 0.371 nan 8.310 nan 0.000 0.493 248 L N 3.431 124.676 121.223 0.037 0.000 2.438 248 L HA 0.504 4.844 4.340 0.000 0.000 0.270 248 L C -0.516 176.378 176.870 0.041 0.000 0.972 248 L CA -0.250 54.586 54.840 -0.006 0.000 0.831 248 L CB 1.823 43.893 42.059 0.018 0.000 1.273 248 L HN 0.550 nan 8.230 nan 0.000 0.405 249 M N 2.946 122.525 119.600 -0.035 0.000 2.061 249 M HA 0.435 4.915 4.480 0.000 0.000 0.346 249 M C -0.910 175.397 176.300 0.012 0.000 1.112 249 M CA -0.040 55.271 55.300 0.017 0.000 1.021 249 M CB 1.096 33.637 32.600 -0.099 0.000 1.530 249 M HN 0.568 nan 8.290 nan 0.000 0.437 250 S N 3.940 119.676 115.700 0.060 0.000 2.457 250 S HA 0.534 5.004 4.470 0.000 0.000 0.289 250 S C -0.589 174.065 174.600 0.090 0.000 1.163 250 S CA -0.764 57.478 58.200 0.069 0.000 1.078 250 S CB 1.295 64.542 63.200 0.079 0.000 0.987 250 S HN 0.593 nan 8.310 nan 0.000 0.482 251 V N 5.048 125.021 119.914 0.098 0.000 2.357 251 V HA 0.431 4.551 4.120 0.000 0.000 0.284 251 V C -0.345 175.792 176.094 0.073 0.000 1.018 251 V CA -0.524 61.844 62.300 0.112 0.000 0.841 251 V CB 0.852 32.795 31.823 0.201 0.000 0.991 251 V HN 0.781 nan 8.190 nan 0.000 0.437 252 I N 4.315 124.913 120.570 0.047 0.000 2.330 252 I HA 0.420 4.590 4.170 0.000 0.000 0.289 252 I C 0.143 176.258 176.117 -0.003 0.000 1.001 252 I CA -0.274 61.047 61.300 0.036 0.000 1.193 252 I CB 1.357 39.381 38.000 0.040 0.000 1.345 252 I HN 0.597 nan 8.210 nan 0.000 0.461 253 E N 5.945 126.145 120.200 0.001 0.000 2.113 253 E HA 0.221 4.571 4.350 0.000 0.000 0.273 253 E C -1.434 175.191 176.600 0.043 0.000 0.924 253 E CA -0.660 55.723 56.400 -0.029 0.000 0.764 253 E CB 1.772 31.438 29.700 -0.058 0.000 1.104 253 E HN 0.410 nan 8.360 nan 0.000 0.406 254 Y N 3.497 123.745 120.300 -0.085 0.000 2.334 254 Y HA 0.268 4.818 4.550 0.000 0.000 0.336 254 Y C -0.802 175.061 175.900 -0.063 0.000 0.960 254 Y CA -0.920 57.136 58.100 -0.074 0.000 1.164 254 Y CB 0.888 39.289 38.460 -0.098 0.000 1.155 254 Y HN 0.233 nan 8.280 nan 0.000 0.478 255 K N 4.594 124.603 120.400 -0.652 0.000 2.347 255 K HA 0.432 4.752 4.320 0.000 0.000 0.262 255 K C 0.273 176.419 176.600 -0.756 0.000 1.052 255 K CA -0.226 55.728 56.287 -0.554 0.000 0.946 255 K CB 0.438 32.782 32.500 -0.261 0.000 1.220 255 K HN 1.020 nan 8.250 nan 0.000 0.450 256 G N 2.921 111.254 108.800 -0.778 0.000 3.324 256 G HA2 0.010 3.970 3.960 0.000 0.000 0.251 256 G HA3 0.010 3.970 3.960 0.000 0.000 0.251 256 G C -0.214 174.582 174.900 -0.174 0.000 1.072 256 G CA -0.215 44.609 45.100 -0.460 0.000 0.787 256 G HN 0.673 nan 8.290 nan 0.000 0.537 257 N N -0.500 118.103 118.700 -0.162 0.000 2.533 257 N HA 0.456 5.196 4.740 0.000 0.000 0.289 257 N C 1.006 176.469 175.510 -0.078 0.000 1.103 257 N CA -0.212 52.787 53.050 -0.084 0.000 0.877 257 N CB 1.476 39.928 38.487 -0.058 0.000 1.419 257 N HN -0.093 nan 8.380 nan 0.000 0.517 258 A N 1.971 124.756 122.820 -0.057 0.000 2.066 258 A HA -0.017 4.303 4.320 0.000 0.000 0.218 258 A C 0.899 178.464 177.584 -0.031 0.000 1.157 258 A CA 0.568 52.578 52.037 -0.046 0.000 0.670 258 A CB -0.434 18.546 19.000 -0.035 0.000 0.804 258 A HN 0.720 nan 8.150 nan 0.000 0.453 259 S N 0.822 116.507 115.700 -0.025 0.000 2.670 259 S HA 0.005 4.475 4.470 0.000 0.000 0.308 259 S C 0.366 174.957 174.600 -0.015 0.000 1.232 259 S CA 0.386 58.576 58.200 -0.017 0.000 1.126 259 S CB 0.157 63.350 63.200 -0.013 0.000 0.897 259 S HN 0.521 nan 8.310 nan 0.000 0.508 260 E N 1.891 122.085 120.200 -0.010 0.000 2.444 260 E HA -0.210 4.140 4.350 0.000 0.000 0.204 260 E C 0.812 177.412 176.600 -0.002 0.000 1.049 260 E CA 1.388 57.784 56.400 -0.006 0.000 0.872 260 E CB -0.110 29.588 29.700 -0.003 0.000 0.791 260 E HN 0.974 nan 8.360 nan 0.000 0.548 261 D N -0.753 119.646 120.400 -0.002 0.000 2.369 261 D HA 0.092 4.732 4.640 0.000 0.000 0.211 261 D C 0.068 176.369 176.300 0.003 0.000 1.077 261 D CA -0.167 53.835 54.000 0.003 0.000 0.842 261 D CB 0.103 40.905 40.800 0.003 0.000 0.947 261 D HN 0.034 nan 8.370 nan 0.000 0.509 262 A N 1.207 124.025 122.820 -0.004 0.000 2.354 262 A HA 0.419 4.739 4.320 0.000 0.000 0.281 262 A C 0.364 177.950 177.584 0.002 0.000 1.174 262 A CA -0.614 51.420 52.037 -0.005 0.000 0.828 262 A CB 0.402 19.391 19.000 -0.019 0.000 1.099 262 A HN -0.046 nan 8.150 nan 0.000 0.516 263 R N 3.037 123.545 120.500 0.013 0.000 2.410 263 R HA 0.410 4.750 4.340 0.000 0.000 0.288 263 R C -2.537 173.774 176.300 0.019 0.000 1.051 263 R CA -2.002 54.113 56.100 0.025 0.000 1.021 263 R CB 0.387 30.708 30.300 0.036 0.000 1.032 263 R HN 0.562 nan 8.270 nan 0.000 0.481 264 P HA 0.304 nan 4.420 nan 0.000 0.278 264 P C -0.244 177.070 177.300 0.023 0.000 1.258 264 P CA -0.406 62.696 63.100 0.002 0.000 0.811 264 P CB 0.911 32.586 31.700 -0.042 0.000 1.063 265 I N 0.830 121.422 120.570 0.037 0.000 2.336 265 I HA 0.227 4.397 4.170 0.000 0.000 0.292 265 I C -0.110 176.032 176.117 0.042 0.000 0.991 265 I CA -0.847 60.500 61.300 0.079 0.000 1.227 265 I CB 1.561 39.651 38.000 0.151 0.000 1.366 265 I HN -0.019 nan 8.210 nan 0.000 0.466 266 V N 7.636 127.566 119.914 0.027 0.000 2.417 266 V HA 0.433 4.553 4.120 0.000 0.000 0.291 266 V C -0.146 175.975 176.094 0.044 0.000 1.024 266 V CA -0.612 61.696 62.300 0.013 0.000 0.861 266 V CB 1.636 33.466 31.823 0.012 0.000 0.985 266 V HN 0.448 nan 8.190 nan 0.000 0.436 267 L N 5.387 126.640 121.223 0.050 0.000 2.305 267 L HA 0.645 4.985 4.340 0.000 0.000 0.284 267 L C -0.655 176.268 176.870 0.088 0.000 1.013 267 L CA -0.738 54.139 54.840 0.061 0.000 0.819 267 L CB 1.797 43.883 42.059 0.046 0.000 1.227 267 L HN 0.340 nan 8.230 nan 0.000 0.417 268 V N 2.126 122.111 119.914 0.117 0.000 2.347 268 V HA 0.593 4.713 4.120 0.000 0.000 0.280 268 V C 0.582 176.749 176.094 0.121 0.000 1.021 268 V CA -0.440 61.942 62.300 0.138 0.000 0.847 268 V CB 1.449 33.379 31.823 0.179 0.000 0.990 268 V HN 0.867 nan 8.190 nan 0.000 0.444 269 G N 3.264 112.127 108.800 0.105 0.000 2.372 269 G HA2 0.458 4.418 3.960 0.000 0.000 0.323 269 G HA3 0.458 4.418 3.960 0.000 0.000 0.323 269 G C -0.453 174.491 174.900 0.073 0.000 1.152 269 G CA -0.699 44.456 45.100 0.092 0.000 0.906 269 G HN 0.680 nan 8.290 nan 0.000 0.460 270 K N 1.682 122.120 120.400 0.063 0.000 2.412 270 K HA 0.243 4.563 4.320 0.000 0.000 0.284 270 K C 0.860 177.473 176.600 0.021 0.000 1.046 270 K CA 0.015 56.315 56.287 0.021 0.000 0.999 270 K CB 0.337 32.855 32.500 0.031 0.000 0.941 270 K HN 0.429 nan 8.250 nan 0.000 0.474 271 G N 5.874 114.673 108.800 -0.002 0.000 4.486 271 G HA2 0.159 4.119 3.960 0.000 0.000 0.306 271 G HA3 0.159 4.119 3.960 0.000 0.000 0.306 271 G C -0.149 174.752 174.900 0.003 0.000 1.331 271 G CA -0.477 44.635 45.100 0.021 0.000 1.113 271 G HN 0.479 nan 8.290 nan 0.000 0.594 272 L N 2.867 124.076 121.223 -0.024 0.000 2.536 272 L HA 0.093 4.433 4.340 0.000 0.000 0.282 272 L C 2.099 178.960 176.870 -0.016 0.000 1.147 272 L CA 0.561 55.380 54.840 -0.035 0.000 0.936 272 L CB -0.073 41.941 42.059 -0.075 0.000 1.279 272 L HN 0.419 nan 8.230 nan 0.000 0.461 273 T N 0.864 115.434 114.554 0.026 0.000 2.977 273 T HA -0.120 4.230 4.350 0.000 0.000 0.271 273 T C 0.344 175.109 174.700 0.107 0.000 1.105 273 T CA 0.692 62.820 62.100 0.048 0.000 1.116 273 T CB -0.040 68.863 68.868 0.060 0.000 0.878 273 T HN 0.238 nan 8.240 nan 0.000 0.509 274 F N 0.305 120.216 119.950 -0.065 0.000 2.672 274 F HA 0.488 5.015 4.527 0.000 0.000 0.311 274 F C -2.388 173.383 175.800 -0.049 0.000 1.113 274 F CA -1.719 56.233 58.000 -0.079 0.000 0.996 274 F CB 1.988 40.941 39.000 -0.078 0.000 1.286 274 F HN -0.097 nan 8.300 nan 0.000 0.441 275 D N 2.041 121.717 120.400 -1.207 0.000 2.473 275 D HA 0.273 4.913 4.640 0.000 0.000 0.253 275 D C 0.073 175.872 176.300 -0.836 0.000 1.233 275 D CA 0.054 53.638 54.000 -0.693 0.000 0.908 275 D CB 1.611 42.173 40.800 -0.396 0.000 1.170 275 D HN 0.447 nan 8.370 nan 0.000 0.558 276 S N 1.867 117.357 115.700 -0.350 0.000 2.593 276 S HA 0.328 4.798 4.470 0.000 0.000 0.217 276 S C 1.652 176.229 174.600 -0.039 0.000 0.966 276 S CA 0.546 58.724 58.200 -0.036 0.000 0.914 276 S CB 0.296 63.640 63.200 0.240 0.000 0.776 276 S HN 0.800 nan 8.310 nan 0.000 0.523 277 G N 0.692 109.447 108.800 -0.075 0.000 2.268 277 G HA2 0.114 4.074 3.960 0.000 0.000 0.240 277 G HA3 0.114 4.074 3.960 0.000 0.000 0.240 277 G C 1.160 176.060 174.900 0.000 0.000 1.010 277 G CA 0.248 45.326 45.100 -0.036 0.000 0.618 277 G HN 1.868 nan 8.290 nan 0.000 0.516 278 G N 0.080 108.898 108.800 0.031 0.000 2.542 278 G HA2 -0.075 3.885 3.960 0.000 0.000 0.235 278 G HA3 -0.075 3.885 3.960 0.000 0.000 0.235 278 G C 0.842 175.743 174.900 0.002 0.000 1.286 278 G CA 0.289 45.418 45.100 0.049 0.000 0.904 278 G HN 0.971 nan 8.290 nan 0.000 0.577 279 I N 1.138 121.686 120.570 -0.038 0.000 2.248 279 I HA -0.100 4.070 4.170 0.000 0.000 0.248 279 I C 2.179 178.262 176.117 -0.057 0.000 1.107 279 I CA 2.166 63.434 61.300 -0.053 0.000 1.373 279 I CB -1.363 36.582 38.000 -0.092 0.000 1.055 279 I HN 0.361 nan 8.210 nan 0.000 0.418 280 S N 1.889 117.542 115.700 -0.079 0.000 4.069 280 S HA 0.226 4.696 4.470 0.000 0.000 0.192 280 S C 0.555 175.134 174.600 -0.034 0.000 1.441 280 S CA -0.271 57.892 58.200 -0.061 0.000 0.994 280 S CB -0.779 62.373 63.200 -0.079 0.000 1.456 280 S HN 0.197 nan 8.310 nan 0.000 0.458 281 I N 2.297 122.856 120.570 -0.018 0.000 2.815 281 I HA -0.034 4.136 4.170 0.000 0.000 0.291 281 I C 0.527 176.645 176.117 0.001 0.000 1.209 281 I CA 0.192 61.492 61.300 0.000 0.000 1.431 281 I CB 0.476 38.484 38.000 0.013 0.000 1.351 281 I HN 0.295 nan 8.210 nan 0.000 0.585 282 K N 7.187 127.591 120.400 0.006 0.000 2.138 282 K HA 0.340 4.660 4.320 0.000 0.000 0.251 282 K C -2.237 174.376 176.600 0.023 0.000 1.015 282 K CA -1.186 55.106 56.287 0.008 0.000 0.917 282 K CB 0.076 32.575 32.500 -0.002 0.000 1.021 282 K HN 0.402 nan 8.250 nan 0.000 0.485 283 P HA 0.095 nan 4.420 nan 0.000 0.274 283 P C 0.022 177.346 177.300 0.040 0.000 1.256 283 P CA -0.245 62.872 63.100 0.028 0.000 0.795 283 P CB 0.772 32.488 31.700 0.027 0.000 1.038 284 S N -0.801 114.922 115.700 0.038 0.000 2.345 284 S HA -0.127 4.343 4.470 0.000 0.000 0.220 284 S C 0.660 175.289 174.600 0.048 0.000 1.031 284 S CA 0.990 59.215 58.200 0.043 0.000 0.996 284 S CB -0.681 62.538 63.200 0.032 0.000 0.882 284 S HN 0.586 nan 8.310 nan 0.000 0.445 285 E N 1.113 121.339 120.200 0.043 0.000 2.905 285 E HA 0.184 4.534 4.350 0.000 0.000 0.240 285 E C 0.962 177.601 176.600 0.064 0.000 0.990 285 E CA 0.729 57.157 56.400 0.048 0.000 0.954 285 E CB -0.684 29.042 29.700 0.043 0.000 0.908 285 E HN 0.433 nan 8.360 nan 0.000 0.532 286 G N 4.592 113.433 108.800 0.068 0.000 2.187 286 G HA2 -0.383 3.577 3.960 0.000 0.000 0.261 286 G HA3 -0.383 3.577 3.960 0.000 0.000 0.261 286 G C 0.856 175.811 174.900 0.091 0.000 1.000 286 G CA 0.584 45.736 45.100 0.087 0.000 0.718 286 G HN 0.616 nan 8.290 nan 0.000 0.519 287 M N 0.732 120.383 119.600 0.086 0.000 2.374 287 M HA -0.059 4.421 4.480 0.000 0.000 0.264 287 M C 2.478 178.867 176.300 0.148 0.000 1.067 287 M CA 2.236 57.601 55.300 0.109 0.000 1.103 287 M CB -0.307 32.380 32.600 0.145 0.000 1.402 287 M HN 0.531 nan 8.290 nan 0.000 0.444 288 D N -0.140 120.316 120.400 0.092 0.000 2.221 288 D HA -0.253 4.387 4.640 0.000 0.000 0.204 288 D C 0.995 177.263 176.300 -0.054 0.000 0.982 288 D CA 1.321 55.347 54.000 0.043 0.000 0.857 288 D CB -0.765 40.021 40.800 -0.023 0.000 0.934 288 D HN 0.525 nan 8.370 nan 0.000 0.475 289 E N -0.404 119.761 120.200 -0.058 0.000 2.463 289 E HA -0.060 4.290 4.350 0.000 0.000 0.201 289 E C 1.665 178.014 176.600 -0.419 0.000 1.045 289 E CA 0.261 56.532 56.400 -0.215 0.000 0.872 289 E CB -0.075 29.677 29.700 0.087 0.000 0.797 289 E HN 0.310 nan 8.360 nan 0.000 0.538 290 M N 0.844 120.301 119.600 -0.238 0.000 2.686 290 M HA -0.066 4.414 4.480 0.000 0.000 0.246 290 M C 1.718 177.808 176.300 -0.350 0.000 1.096 290 M CA 0.972 56.047 55.300 -0.374 0.000 1.076 290 M CB -0.537 31.710 32.600 -0.588 0.000 1.504 290 M HN 0.092 nan 8.290 nan 0.000 0.524 291 K N -0.684 119.545 120.400 -0.285 0.000 2.365 291 K HA -0.130 4.190 4.320 0.000 0.000 0.199 291 K C 0.692 177.059 176.600 -0.388 0.000 1.045 291 K CA 1.099 57.240 56.287 -0.244 0.000 0.962 291 K CB -0.348 31.924 32.500 -0.380 0.000 0.759 291 K HN 0.205 nan 8.250 nan 0.000 0.469 292 Y N 1.578 121.608 120.300 -0.450 0.000 2.471 292 Y HA 0.064 4.614 4.550 0.000 0.000 0.286 292 Y C 1.009 176.698 175.900 -0.352 0.000 1.188 292 Y CA -0.375 57.410 58.100 -0.525 0.000 1.286 292 Y CB -0.180 37.604 38.460 -1.127 0.000 1.072 292 Y HN 0.154 nan 8.280 nan 0.000 0.517 293 D N 0.377 120.674 120.400 -0.171 0.000 2.378 293 D HA -0.069 4.571 4.640 0.000 0.000 0.227 293 D C 1.169 177.462 176.300 -0.012 0.000 1.012 293 D CA 0.636 54.593 54.000 -0.072 0.000 0.905 293 D CB 0.053 40.765 40.800 -0.147 0.000 0.895 293 D HN 0.318 nan 8.370 nan 0.000 0.532 294 M N -2.541 117.061 119.600 0.003 0.000 2.484 294 M HA 0.313 4.793 4.480 0.000 0.000 0.307 294 M C 1.198 177.540 176.300 0.071 0.000 1.149 294 M CA -0.329 54.992 55.300 0.034 0.000 0.972 294 M CB -0.602 32.017 32.600 0.030 0.000 1.400 294 M HN -0.177 nan 8.290 nan 0.000 0.508 295 C N 1.094 120.452 119.300 0.098 0.000 2.432 295 C HA 0.100 4.560 4.460 0.000 0.000 0.280 295 C C 2.775 177.826 174.990 0.102 0.000 1.353 295 C CA 1.343 60.431 59.018 0.116 0.000 1.766 295 C CB -1.513 26.323 27.740 0.159 0.000 1.924 295 C HN 0.838 nan 8.230 nan 0.000 0.509 296 G N 0.482 109.340 108.800 0.097 0.000 2.418 296 G HA2 -0.066 3.894 3.960 0.000 0.000 0.217 296 G HA3 -0.066 3.894 3.960 0.000 0.000 0.217 296 G C 1.861 176.814 174.900 0.088 0.000 1.158 296 G CA 0.983 46.134 45.100 0.085 0.000 0.771 296 G HN 0.595 nan 8.290 nan 0.000 0.545 297 A N 0.970 123.843 122.820 0.089 0.000 1.969 297 A HA 0.365 4.685 4.320 0.000 0.000 0.218 297 A C 2.763 180.424 177.584 0.128 0.000 1.169 297 A CA 1.970 54.068 52.037 0.101 0.000 0.635 297 A CB -0.586 18.466 19.000 0.088 0.000 0.810 297 A HN 0.701 nan 8.150 nan 0.000 0.445 298 A N 0.029 122.919 122.820 0.116 0.000 1.902 298 A HA 0.176 4.496 4.320 0.000 0.000 0.217 298 A C 2.500 180.182 177.584 0.163 0.000 1.181 298 A CA 1.983 54.101 52.037 0.135 0.000 0.623 298 A CB -0.992 18.073 19.000 0.108 0.000 0.818 298 A HN 0.991 nan 8.150 nan 0.000 0.443 299 A N -0.561 122.329 122.820 0.116 0.000 1.877 299 A HA -0.004 4.316 4.320 0.000 0.000 0.216 299 A C 2.231 179.867 177.584 0.087 0.000 1.186 299 A CA 1.798 53.888 52.037 0.089 0.000 0.620 299 A CB -0.973 18.062 19.000 0.058 0.000 0.822 299 A HN 0.390 nan 8.150 nan 0.000 0.443 300 V N -1.341 118.630 119.914 0.096 0.000 2.343 300 V HA -0.289 3.831 4.120 0.000 0.000 0.247 300 V C 2.371 178.512 176.094 0.079 0.000 1.051 300 V CA 2.142 64.488 62.300 0.077 0.000 1.036 300 V CB -1.028 30.848 31.823 0.088 0.000 0.654 300 V HN 0.732 nan 8.190 nan 0.000 0.451 301 Y N 1.796 122.112 120.300 0.028 0.000 2.181 301 Y HA -0.128 4.422 4.550 0.000 0.000 0.288 301 Y C 2.304 178.210 175.900 0.011 0.000 1.146 301 Y CA 1.752 59.866 58.100 0.023 0.000 1.164 301 Y CB -0.751 37.732 38.460 0.040 0.000 0.982 301 Y HN 0.190 nan 8.280 nan 0.000 0.515 302 G N -0.394 108.470 108.800 0.107 0.000 2.421 302 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 302 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 302 G C 1.692 176.531 174.900 -0.103 0.000 1.171 302 G CA 1.385 46.497 45.100 0.021 0.000 0.775 302 G HN 0.362 nan 8.290 nan 0.000 0.543 303 V N 1.238 121.108 119.914 -0.073 0.000 2.392 303 V HA -0.191 3.929 4.120 0.000 0.000 0.249 303 V C 2.957 178.939 176.094 -0.185 0.000 1.059 303 V CA 1.736 63.980 62.300 -0.094 0.000 1.051 303 V CB -0.355 31.445 31.823 -0.039 0.000 0.658 303 V HN 0.265 nan 8.190 nan 0.000 0.455 304 M N -0.665 118.795 119.600 -0.233 0.000 2.175 304 M HA -0.118 4.362 4.480 0.000 0.000 0.264 304 M C 2.229 178.268 176.300 -0.434 0.000 1.063 304 M CA 1.537 56.648 55.300 -0.314 0.000 1.119 304 M CB -1.379 31.053 32.600 -0.279 0.000 1.377 304 M HN 0.281 nan 8.290 nan 0.000 0.415 305 R N -0.119 120.107 120.500 -0.458 0.000 2.075 305 R HA -0.136 4.204 4.340 0.000 0.000 0.232 305 R C 2.270 178.361 176.300 -0.348 0.000 1.126 305 R CA 1.288 57.142 56.100 -0.410 0.000 0.963 305 R CB -0.230 29.892 30.300 -0.297 0.000 0.858 305 R HN 0.255 nan 8.270 nan 0.000 0.435 306 M N 0.672 120.117 119.600 -0.259 0.000 2.117 306 M HA -0.123 4.357 4.480 0.000 0.000 0.262 306 M C 1.985 178.112 176.300 -0.289 0.000 1.065 306 M CA 1.559 56.735 55.300 -0.207 0.000 1.114 306 M CB -0.521 31.998 32.600 -0.136 0.000 1.361 306 M HN 0.173 nan 8.290 nan 0.000 0.408 307 V N 0.958 120.644 119.914 -0.381 0.000 2.809 307 V HA -0.060 4.060 4.120 0.000 0.000 0.256 307 V C 2.335 177.966 176.094 -0.773 0.000 1.080 307 V CA 1.599 63.597 62.300 -0.502 0.000 1.102 307 V CB -0.685 30.827 31.823 -0.517 0.000 0.705 307 V HN 0.566 nan 8.190 nan 0.000 0.475 308 A N -0.611 121.718 122.820 -0.819 0.000 2.016 308 A HA -0.108 4.212 4.320 0.000 0.000 0.217 308 A C 2.188 179.353 177.584 -0.699 0.000 1.162 308 A CA 1.382 52.842 52.037 -0.961 0.000 0.662 308 A CB -0.380 17.837 19.000 -1.305 0.000 0.812 308 A HN 0.694 nan 8.150 nan 0.000 0.450 309 E N 0.092 120.002 120.200 -0.482 0.000 2.046 309 E HA -0.055 4.295 4.350 0.000 0.000 0.190 309 E C 1.493 178.050 176.600 -0.072 0.000 0.982 309 E CA 0.695 57.012 56.400 -0.139 0.000 0.800 309 E CB -0.163 29.506 29.700 -0.053 0.000 0.756 309 E HN 0.563 nan 8.360 nan 0.000 0.449 310 L N 0.841 121.989 121.223 -0.125 0.000 2.610 310 L HA 0.017 4.357 4.340 0.000 0.000 0.232 310 L C 0.417 177.266 176.870 -0.035 0.000 1.149 310 L CA 0.265 55.067 54.840 -0.063 0.000 0.872 310 L CB -0.277 41.727 42.059 -0.092 0.000 0.992 310 L HN 0.246 nan 8.230 nan 0.000 0.447 311 Q N 0.995 120.766 119.800 -0.049 0.000 2.406 311 Q HA -0.201 4.139 4.340 0.000 0.000 0.339 311 Q C -0.328 175.744 176.000 0.119 0.000 1.337 311 Q CA 0.257 56.105 55.803 0.076 0.000 0.985 311 Q CB -1.361 27.438 28.738 0.101 0.000 1.216 311 Q HN 0.493 nan 8.270 nan 0.000 0.415 312 L N 1.443 122.719 121.223 0.089 0.000 2.461 312 L HA 0.134 4.474 4.340 0.000 0.000 0.272 312 L C -1.136 175.839 176.870 0.175 0.000 1.197 312 L CA -1.370 53.530 54.840 0.100 0.000 0.836 312 L CB 0.022 42.099 42.059 0.030 0.000 1.105 312 L HN 0.104 nan 8.230 nan 0.000 0.477 313 P HA 0.184 nan 4.420 nan 0.000 0.214 313 P C -0.775 176.541 177.300 0.026 0.000 1.807 313 P CA 0.217 63.346 63.100 0.049 0.000 0.921 313 P CB -0.393 31.326 31.700 0.031 0.000 1.835 314 I N -2.969 117.636 120.570 0.058 0.000 3.191 314 I HA 0.569 4.739 4.170 0.000 0.000 0.313 314 I C -0.934 175.190 176.117 0.012 0.000 1.193 314 I CA -1.480 59.836 61.300 0.027 0.000 0.968 314 I CB 1.978 39.996 38.000 0.029 0.000 1.262 314 I HN -0.311 nan 8.210 nan 0.000 0.456 315 N N 1.935 120.627 118.700 -0.014 0.000 2.408 315 N HA 0.663 5.403 4.740 0.000 0.000 0.280 315 N C -1.171 174.357 175.510 0.030 0.000 1.002 315 N CA -0.323 52.700 53.050 -0.045 0.000 0.907 315 N CB 2.348 40.790 38.487 -0.074 0.000 1.161 315 N HN 0.456 nan 8.380 nan 0.000 0.488 316 V N 2.964 122.931 119.914 0.089 0.000 2.760 316 V HA 0.552 4.672 4.120 0.000 0.000 0.309 316 V C -0.221 175.884 176.094 0.018 0.000 1.077 316 V CA -0.730 61.616 62.300 0.077 0.000 0.910 316 V CB 2.279 34.175 31.823 0.121 0.000 1.008 316 V HN 0.453 nan 8.190 nan 0.000 0.424 317 I N 2.765 123.300 120.570 -0.058 0.000 2.436 317 I HA 0.700 4.871 4.170 0.000 0.000 0.289 317 I C 0.474 176.559 176.117 -0.054 0.000 1.010 317 I CA -0.422 60.800 61.300 -0.129 0.000 1.098 317 I CB 2.139 39.914 38.000 -0.374 0.000 1.266 317 I HN 0.751 nan 8.210 nan 0.000 0.434 318 G N 5.583 114.371 108.800 -0.020 0.000 2.422 318 G HA2 0.605 4.565 3.960 0.000 0.000 0.317 318 G HA3 0.605 4.565 3.960 0.000 0.000 0.317 318 G C -0.908 174.027 174.900 0.058 0.000 1.210 318 G CA -0.368 44.746 45.100 0.024 0.000 0.930 318 G HN 0.324 nan 8.290 nan 0.000 0.468 319 V N 3.593 123.562 119.914 0.091 0.000 2.398 319 V HA 0.390 4.510 4.120 0.000 0.000 0.286 319 V C 0.061 176.226 176.094 0.119 0.000 1.026 319 V CA -0.632 61.741 62.300 0.121 0.000 0.868 319 V CB 1.403 33.327 31.823 0.168 0.000 0.982 319 V HN 0.598 nan 8.190 nan 0.000 0.443 320 L N 4.556 125.850 121.223 0.119 0.000 2.272 320 L HA 0.609 4.949 4.340 0.000 0.000 0.284 320 L C 0.660 177.601 176.870 0.119 0.000 1.045 320 L CA -0.492 54.417 54.840 0.115 0.000 0.842 320 L CB 1.230 43.360 42.059 0.118 0.000 1.224 320 L HN 0.714 nan 8.230 nan 0.000 0.430 321 A N 3.035 125.920 122.820 0.108 0.000 2.915 321 A HA 0.517 4.837 4.320 0.000 0.000 0.292 321 A C 0.813 178.454 177.584 0.094 0.000 1.632 321 A CA -0.234 51.879 52.037 0.127 0.000 1.337 321 A CB -0.429 18.563 19.000 -0.012 0.000 1.111 321 A HN 0.744 nan 8.150 nan 0.000 0.569 322 G N -0.038 108.864 108.800 0.170 0.000 2.390 322 G HA2 0.464 4.424 3.960 0.000 0.000 0.270 322 G HA3 0.464 4.424 3.960 0.000 0.000 0.270 322 G C -0.474 174.523 174.900 0.162 0.000 1.211 322 G CA -0.061 45.116 45.100 0.127 0.000 0.842 322 G HN 1.025 nan 8.290 nan 0.000 0.519 323 C N 1.392 120.742 119.300 0.083 0.000 3.303 323 C HA 0.685 5.145 4.460 0.000 0.000 0.340 323 C C -1.210 173.806 174.990 0.043 0.000 1.274 323 C CA -0.772 58.292 59.018 0.078 0.000 1.234 323 C CB 1.474 29.215 27.740 0.001 0.000 1.532 323 C HN 0.880 nan 8.230 nan 0.000 0.483 324 E N 2.529 122.761 120.200 0.052 0.000 2.246 324 E HA 0.358 4.708 4.350 0.000 0.000 0.266 324 E C -1.396 175.241 176.600 0.061 0.000 0.880 324 E CA -0.318 56.122 56.400 0.068 0.000 0.762 324 E CB 1.213 30.971 29.700 0.097 0.000 1.180 324 E HN 0.586 nan 8.360 nan 0.000 0.416 325 N N 5.267 123.998 118.700 0.052 0.000 2.500 325 N HA 0.221 4.961 4.740 0.000 0.000 0.236 325 N C -1.156 174.420 175.510 0.111 0.000 1.022 325 N CA -0.068 53.020 53.050 0.065 0.000 0.935 325 N CB 0.393 38.896 38.487 0.026 0.000 1.147 325 N HN 0.441 nan 8.380 nan 0.000 0.512 326 M N 3.214 122.888 119.600 0.125 0.000 2.602 326 M HA 0.529 5.009 4.480 0.000 0.000 0.312 326 M C -2.362 174.001 176.300 0.105 0.000 1.181 326 M CA -2.074 53.303 55.300 0.127 0.000 0.910 326 M CB 1.685 34.351 32.600 0.109 0.000 1.723 326 M HN 0.282 nan 8.290 nan 0.000 0.459 327 P HA 0.709 nan 4.420 nan 0.000 0.278 327 P C -0.354 176.978 177.300 0.054 0.000 1.258 327 P CA 0.016 63.153 63.100 0.062 0.000 0.811 327 P CB 1.544 33.272 31.700 0.046 0.000 1.063 328 G N -1.123 107.703 108.800 0.043 0.000 2.336 328 G HA2 0.314 4.274 3.960 0.000 0.000 0.300 328 G HA3 0.314 4.274 3.960 0.000 0.000 0.300 328 G C 0.493 175.412 174.900 0.033 0.000 1.375 328 G CA -0.164 44.958 45.100 0.036 0.000 0.885 328 G HN 0.486 nan 8.290 nan 0.000 0.599 329 G N -0.967 107.848 108.800 0.026 0.000 2.586 329 G HA2 0.101 4.061 3.960 0.000 0.000 0.215 329 G HA3 0.101 4.061 3.960 0.000 0.000 0.215 329 G C 1.087 176.005 174.900 0.029 0.000 1.128 329 G CA 0.980 46.093 45.100 0.023 0.000 0.774 329 G HN 0.601 nan 8.290 nan 0.000 0.543 330 R N -0.567 119.957 120.500 0.040 0.000 2.600 330 R HA 0.410 4.750 4.340 0.000 0.000 0.392 330 R C 0.577 176.922 176.300 0.076 0.000 1.032 330 R CA -0.129 56.001 56.100 0.049 0.000 1.139 330 R CB 0.948 31.272 30.300 0.041 0.000 1.400 330 R HN 0.199 nan 8.270 nan 0.000 0.566 331 A N 1.303 124.175 122.820 0.087 0.000 2.407 331 A HA 0.258 4.578 4.320 0.000 0.000 0.248 331 A C -0.072 177.631 177.584 0.198 0.000 1.082 331 A CA -0.438 51.687 52.037 0.148 0.000 0.785 331 A CB -0.005 19.069 19.000 0.123 0.000 1.020 331 A HN 0.304 nan 8.150 nan 0.000 0.489 332 Y N 0.726 121.035 120.300 0.016 0.000 2.385 332 Y HA 0.562 5.112 4.550 0.000 0.000 0.346 332 Y C 0.154 176.056 175.900 0.004 0.000 1.270 332 Y CA -0.945 57.163 58.100 0.013 0.000 1.472 332 Y CB 0.220 38.692 38.460 0.020 0.000 1.354 332 Y HN 0.693 nan 8.280 nan 0.000 0.611 333 R N 0.247 120.678 120.500 -0.116 0.000 2.867 333 R HA 0.551 4.891 4.340 0.000 0.000 0.268 333 R C -3.028 173.127 176.300 -0.241 0.000 1.014 333 R CA -2.352 53.620 56.100 -0.213 0.000 0.946 333 R CB 0.629 30.873 30.300 -0.093 0.000 1.208 333 R HN 0.372 nan 8.270 nan 0.000 0.477 334 P HA 0.072 nan 4.420 nan 0.000 0.265 334 P C 0.479 177.712 177.300 -0.112 0.000 1.193 334 P CA 1.128 64.130 63.100 -0.163 0.000 0.765 334 P CB 0.742 32.366 31.700 -0.127 0.000 0.823 335 G N 2.089 110.836 108.800 -0.088 0.000 2.308 335 G HA2 -0.190 3.770 3.960 0.000 0.000 0.221 335 G HA3 -0.190 3.770 3.960 0.000 0.000 0.221 335 G C 0.042 174.904 174.900 -0.063 0.000 1.032 335 G CA -0.304 44.739 45.100 -0.096 0.000 0.623 335 G HN 0.503 nan 8.290 nan 0.000 0.506 336 D N 0.387 120.770 120.400 -0.028 0.000 2.419 336 D HA 0.416 5.056 4.640 0.000 0.000 0.236 336 D C 0.354 176.690 176.300 0.060 0.000 1.165 336 D CA 0.467 54.482 54.000 0.026 0.000 0.882 336 D CB 1.537 42.388 40.800 0.085 0.000 1.201 336 D HN 0.299 nan 8.370 nan 0.000 0.443 337 V N 3.163 123.119 119.914 0.069 0.000 2.376 337 V HA 0.184 4.304 4.120 0.000 0.000 0.287 337 V C -0.435 175.722 176.094 0.104 0.000 1.015 337 V CA -0.823 61.536 62.300 0.097 0.000 0.834 337 V CB 1.310 33.188 31.823 0.091 0.000 1.001 337 V HN 0.264 nan 8.190 nan 0.000 0.428 338 L N 3.981 125.287 121.223 0.138 0.000 2.325 338 L HA 0.566 4.906 4.340 0.000 0.000 0.279 338 L C 0.703 177.662 176.870 0.149 0.000 1.054 338 L CA 0.131 55.056 54.840 0.142 0.000 0.804 338 L CB 1.582 43.742 42.059 0.169 0.000 1.200 338 L HN 0.548 nan 8.230 nan 0.000 0.436 339 T N 1.478 116.119 114.554 0.147 0.000 2.832 339 T HA 0.322 4.672 4.350 0.000 0.000 0.313 339 T C 0.589 175.431 174.700 0.237 0.000 1.035 339 T CA -0.561 61.639 62.100 0.167 0.000 0.950 339 T CB 0.239 69.188 68.868 0.135 0.000 0.984 339 T HN 0.780 nan 8.240 nan 0.000 0.486 340 T N 1.397 116.079 114.554 0.212 0.000 2.680 340 T HA 0.161 4.511 4.350 0.000 0.000 0.314 340 T C 1.665 176.466 174.700 0.167 0.000 1.045 340 T CA -0.619 61.603 62.100 0.203 0.000 1.025 340 T CB 0.500 69.547 68.868 0.297 0.000 1.000 340 T HN 0.507 nan 8.240 nan 0.000 0.535 341 M N 1.157 120.829 119.600 0.120 0.000 2.159 341 M HA -0.119 4.361 4.480 0.000 0.000 0.263 341 M C 2.258 178.617 176.300 0.100 0.000 1.063 341 M CA 2.117 57.464 55.300 0.078 0.000 1.110 341 M CB -0.472 32.171 32.600 0.072 0.000 1.374 341 M HN 0.920 nan 8.290 nan 0.000 0.411 342 S N -0.938 114.852 115.700 0.150 0.000 2.547 342 S HA 0.091 4.561 4.470 0.000 0.000 0.235 342 S C 1.510 176.133 174.600 0.039 0.000 0.980 342 S CA 0.855 59.106 58.200 0.084 0.000 0.941 342 S CB -0.469 62.774 63.200 0.071 0.000 0.763 342 S HN 0.791 nan 8.310 nan 0.000 0.532 343 G N 0.198 109.043 108.800 0.074 0.000 2.268 343 G HA2 -0.266 3.694 3.960 0.000 0.000 0.240 343 G HA3 -0.266 3.694 3.960 0.000 0.000 0.240 343 G C -0.040 174.885 174.900 0.042 0.000 1.010 343 G CA 0.110 45.242 45.100 0.052 0.000 0.618 343 G HN 0.615 nan 8.290 nan 0.000 0.516 344 Q N 1.674 121.488 119.800 0.022 0.000 2.352 344 Q HA 0.469 4.809 4.340 0.000 0.000 0.260 344 Q C 0.613 176.666 176.000 0.088 0.000 0.976 344 Q CA 0.766 56.565 55.803 -0.007 0.000 0.881 344 Q CB 0.723 29.372 28.738 -0.149 0.000 1.235 344 Q HN 0.541 nan 8.270 nan 0.000 0.419 345 T N -1.572 113.027 114.554 0.074 0.000 2.875 345 T HA 0.602 4.952 4.350 0.000 0.000 0.284 345 T C -0.259 174.533 174.700 0.153 0.000 0.995 345 T CA -0.814 61.356 62.100 0.117 0.000 1.060 345 T CB 1.067 69.992 68.868 0.095 0.000 0.967 345 T HN 0.257 nan 8.240 nan 0.000 0.476 346 V N 2.544 122.578 119.914 0.200 0.000 2.588 346 V HA 0.471 4.591 4.120 0.000 0.000 0.304 346 V C 0.006 176.228 176.094 0.213 0.000 1.042 346 V CA -0.981 61.472 62.300 0.255 0.000 0.877 346 V CB 1.654 33.704 31.823 0.378 0.000 0.996 346 V HN 1.060 nan 8.190 nan 0.000 0.425 347 E N 3.282 123.606 120.200 0.207 0.000 2.200 347 E HA 0.461 4.811 4.350 0.000 0.000 0.283 347 E C -1.182 175.503 176.600 0.142 0.000 1.015 347 E CA -0.497 56.003 56.400 0.166 0.000 0.819 347 E CB 1.709 31.522 29.700 0.188 0.000 1.081 347 E HN 0.500 nan 8.360 nan 0.000 0.397 348 V N 7.278 127.252 119.914 0.101 0.000 2.408 348 V HA 0.055 4.175 4.120 0.000 0.000 0.267 348 V C 1.052 177.141 176.094 -0.007 0.000 1.047 348 V CA 0.032 62.364 62.300 0.053 0.000 0.937 348 V CB 0.892 32.737 31.823 0.037 0.000 0.999 348 V HN 0.839 nan 8.190 nan 0.000 0.472 349 L N 3.398 124.617 121.223 -0.006 0.000 2.463 349 L HA 0.327 4.667 4.340 0.000 0.000 0.219 349 L C 0.827 177.662 176.870 -0.059 0.000 1.088 349 L CA 0.489 55.318 54.840 -0.020 0.000 0.849 349 L CB 0.226 42.294 42.059 0.015 0.000 1.012 349 L HN 0.656 nan 8.230 nan 0.000 0.468 350 N N -0.509 118.143 118.700 -0.080 0.000 2.503 350 N HA 0.046 4.786 4.740 0.000 0.000 0.287 350 N C 0.404 175.835 175.510 -0.132 0.000 1.096 350 N CA 0.095 53.087 53.050 -0.098 0.000 0.936 350 N CB 1.818 40.269 38.487 -0.060 0.000 1.570 350 N HN -0.085 nan 8.380 nan 0.000 0.504 351 T N -0.927 113.501 114.554 -0.210 0.000 3.160 351 T HA 0.004 4.354 4.350 0.000 0.000 0.257 351 T C 0.773 175.463 174.700 -0.016 0.000 1.147 351 T CA 0.575 62.521 62.100 -0.258 0.000 1.064 351 T CB 0.070 68.597 68.868 -0.568 0.000 0.949 351 T HN 0.355 nan 8.240 nan 0.000 0.526 352 D N 1.162 121.540 120.400 -0.037 0.000 2.349 352 D HA 0.300 4.940 4.640 0.000 0.000 0.214 352 D C 1.194 177.478 176.300 -0.027 0.000 1.063 352 D CA -0.003 53.984 54.000 -0.021 0.000 0.847 352 D CB -0.128 40.651 40.800 -0.033 0.000 0.933 352 D HN 0.492 nan 8.370 nan 0.000 0.513 353 A N 0.986 123.784 122.820 -0.037 0.000 3.282 353 A HA 0.156 4.476 4.320 0.000 0.000 0.287 353 A C 1.395 178.931 177.584 -0.080 0.000 1.366 353 A CA -0.330 51.660 52.037 -0.079 0.000 1.069 353 A CB -0.250 18.681 19.000 -0.114 0.000 1.109 353 A HN 0.196 nan 8.150 nan 0.000 0.638 354 E N -0.010 120.178 120.200 -0.022 0.000 2.250 354 E HA -0.025 4.325 4.350 0.000 0.000 0.192 354 E C 1.506 178.044 176.600 -0.104 0.000 0.986 354 E CA 1.194 57.589 56.400 -0.009 0.000 0.849 354 E CB -0.816 28.917 29.700 0.054 0.000 0.797 354 E HN 0.357 nan 8.360 nan 0.000 0.482 355 G N 2.815 111.555 108.800 -0.100 0.000 2.440 355 G HA2 -0.342 3.618 3.960 0.000 0.000 0.218 355 G HA3 -0.342 3.618 3.960 0.000 0.000 0.218 355 G C 1.875 176.696 174.900 -0.131 0.000 1.154 355 G CA 1.281 46.317 45.100 -0.108 0.000 0.767 355 G HN 0.463 nan 8.290 nan 0.000 0.552 356 R N 0.188 120.590 120.500 -0.164 0.000 2.189 356 R HA 0.170 4.510 4.340 0.000 0.000 0.223 356 R C 2.132 178.337 176.300 -0.158 0.000 1.092 356 R CA 0.854 56.842 56.100 -0.188 0.000 0.989 356 R CB -0.543 29.510 30.300 -0.412 0.000 0.876 356 R HN 0.380 nan 8.270 nan 0.000 0.457 357 L N 0.831 121.945 121.223 -0.181 0.000 2.313 357 L HA -0.006 4.334 4.340 0.000 0.000 0.214 357 L C 2.203 178.978 176.870 -0.158 0.000 1.119 357 L CA 0.288 55.061 54.840 -0.112 0.000 0.809 357 L CB -0.015 41.997 42.059 -0.077 0.000 0.933 357 L HN 0.026 nan 8.230 nan 0.000 0.449 358 V N -0.128 119.634 119.914 -0.254 0.000 2.379 358 V HA -0.170 3.950 4.120 0.000 0.000 0.243 358 V C 2.307 178.206 176.094 -0.324 0.000 1.035 358 V CA 1.089 63.101 62.300 -0.480 0.000 1.035 358 V CB -0.040 31.392 31.823 -0.652 0.000 0.673 358 V HN 0.281 nan 8.190 nan 0.000 0.457 359 L N 0.663 121.768 121.223 -0.197 0.000 2.017 359 L HA -0.240 4.100 4.340 0.000 0.000 0.208 359 L C 2.893 179.707 176.870 -0.094 0.000 1.073 359 L CA 2.000 56.788 54.840 -0.087 0.000 0.745 359 L CB -1.002 41.045 42.059 -0.019 0.000 0.894 359 L HN 0.653 nan 8.230 nan 0.000 0.432 360 C N -1.030 118.127 119.300 -0.239 0.000 2.403 360 C HA -0.183 4.277 4.460 0.000 0.000 0.277 360 C C 2.217 177.050 174.990 -0.262 0.000 1.248 360 C CA 0.746 59.416 59.018 -0.580 0.000 1.762 360 C CB -1.009 25.834 27.740 -1.496 0.000 2.014 360 C HN 0.494 nan 8.230 nan 0.000 0.486 361 D N 0.987 121.327 120.400 -0.101 0.000 2.149 361 D HA -0.025 4.615 4.640 0.000 0.000 0.201 361 D C 2.442 178.831 176.300 0.148 0.000 0.972 361 D CA 1.300 55.336 54.000 0.060 0.000 0.835 361 D CB -0.260 40.614 40.800 0.124 0.000 0.966 361 D HN 0.470 nan 8.370 nan 0.000 0.476 362 V N 0.987 120.995 119.914 0.157 0.000 2.515 362 V HA -0.170 3.950 4.120 0.000 0.000 0.250 362 V C 2.520 178.771 176.094 0.261 0.000 1.058 362 V CA 0.938 63.369 62.300 0.218 0.000 1.064 362 V CB -0.397 31.539 31.823 0.187 0.000 0.675 362 V HN 0.202 nan 8.190 nan 0.000 0.461 363 L N -0.317 121.024 121.223 0.197 0.000 2.201 363 L HA -0.137 4.203 4.340 0.000 0.000 0.212 363 L C 2.486 179.534 176.870 0.296 0.000 1.105 363 L CA 1.568 56.563 54.840 0.259 0.000 0.775 363 L CB -0.686 41.470 42.059 0.163 0.000 0.913 363 L HN 0.350 nan 8.230 nan 0.000 0.440 364 T N -1.891 112.800 114.554 0.228 0.000 2.894 364 T HA -0.159 4.191 4.350 0.000 0.000 0.258 364 T C 1.651 176.454 174.700 0.172 0.000 1.043 364 T CA 0.669 62.880 62.100 0.185 0.000 1.141 364 T CB -0.221 68.747 68.868 0.167 0.000 0.873 364 T HN 0.292 nan 8.240 nan 0.000 0.449 365 Y N 2.799 123.139 120.300 0.066 0.000 2.165 365 Y HA -0.186 4.364 4.550 0.000 0.000 0.286 365 Y C 2.281 178.149 175.900 -0.053 0.000 1.155 365 Y CA 1.292 59.395 58.100 0.004 0.000 1.164 365 Y CB -0.443 38.035 38.460 0.031 0.000 0.978 365 Y HN 0.099 nan 8.280 nan 0.000 0.513 366 V N -0.088 119.929 119.914 0.172 0.000 2.913 366 V HA -0.193 3.927 4.120 0.000 0.000 0.260 366 V C 1.713 177.792 176.094 -0.025 0.000 1.098 366 V CA 1.718 64.080 62.300 0.104 0.000 1.121 366 V CB -1.148 30.882 31.823 0.346 0.000 0.714 366 V HN 0.635 nan 8.190 nan 0.000 0.487 367 E N 2.644 122.886 120.200 0.071 0.000 2.463 367 E HA -0.257 4.093 4.350 0.000 0.000 0.201 367 E C 2.112 178.655 176.600 -0.095 0.000 1.045 367 E CA 1.108 57.583 56.400 0.125 0.000 0.872 367 E CB -0.522 29.308 29.700 0.217 0.000 0.797 367 E HN 0.839 nan 8.360 nan 0.000 0.538 368 R N 0.747 121.022 120.500 -0.375 0.000 2.189 368 R HA -0.061 4.279 4.340 0.000 0.000 0.218 368 R C 0.883 176.940 176.300 -0.405 0.000 1.074 368 R CA 0.926 56.745 56.100 -0.468 0.000 0.991 368 R CB -0.446 29.416 30.300 -0.729 0.000 0.883 368 R HN 0.130 nan 8.270 nan 0.000 0.457 369 F N 2.107 122.008 119.950 -0.082 0.000 2.731 369 F HA 0.225 4.752 4.527 0.000 0.000 0.304 369 F C -0.124 175.661 175.800 -0.026 0.000 1.133 369 F CA -0.410 57.560 58.000 -0.050 0.000 1.380 369 F CB -0.450 38.526 39.000 -0.039 0.000 1.079 369 F HN 0.027 nan 8.300 nan 0.000 0.550 370 E N 0.634 120.890 120.200 0.093 0.000 2.160 370 E HA -0.209 4.141 4.350 0.000 0.000 0.180 370 E C -2.307 174.351 176.600 0.096 0.000 1.452 370 E CA -0.284 56.169 56.400 0.087 0.000 0.683 370 E CB -1.332 28.403 29.700 0.059 0.000 1.072 370 E HN 0.243 nan 8.360 nan 0.000 0.332 371 P HA -0.077 nan 4.420 nan 0.000 0.271 371 P C 0.535 177.859 177.300 0.039 0.000 1.218 371 P CA 0.210 63.328 63.100 0.030 0.000 0.780 371 P CB 1.103 32.746 31.700 -0.096 0.000 0.901 372 E N 1.976 122.202 120.200 0.044 0.000 2.112 372 E HA 0.002 4.352 4.350 0.000 0.000 0.190 372 E C 0.053 176.700 176.600 0.077 0.000 0.979 372 E CA 0.722 57.158 56.400 0.060 0.000 0.814 372 E CB 0.250 29.987 29.700 0.061 0.000 0.762 372 E HN 0.585 nan 8.360 nan 0.000 0.460 373 A N 0.089 122.951 122.820 0.069 0.000 2.574 373 A HA 0.554 4.874 4.320 0.000 0.000 0.297 373 A C -1.420 176.173 177.584 0.015 0.000 1.062 373 A CA -0.615 51.478 52.037 0.093 0.000 0.686 373 A CB 1.955 21.063 19.000 0.180 0.000 1.285 373 A HN -0.058 nan 8.150 nan 0.000 0.403 374 V N 2.493 122.417 119.914 0.017 0.000 2.531 374 V HA 0.550 4.670 4.120 0.000 0.000 0.301 374 V C -0.666 175.510 176.094 0.137 0.000 1.034 374 V CA -0.193 62.109 62.300 0.005 0.000 0.865 374 V CB 1.475 33.142 31.823 -0.261 0.000 0.995 374 V HN 0.713 nan 8.190 nan 0.000 0.424 375 I N 4.267 124.880 120.570 0.072 0.000 2.447 375 I HA 0.430 4.600 4.170 0.000 0.000 0.287 375 I C -0.755 175.415 176.117 0.089 0.000 1.023 375 I CA -0.531 60.763 61.300 -0.010 0.000 1.083 375 I CB 2.094 40.009 38.000 -0.141 0.000 1.245 375 I HN 0.805 nan 8.210 nan 0.000 0.434 376 D N 6.028 126.528 120.400 0.166 0.000 2.181 376 D HA 0.599 5.239 4.640 0.000 0.000 0.248 376 D C -0.950 175.437 176.300 0.144 0.000 1.020 376 D CA -0.534 53.605 54.000 0.231 0.000 0.891 376 D CB 2.070 43.111 40.800 0.401 0.000 1.187 376 D HN 0.145 nan 8.370 nan 0.000 0.443 377 V N 0.339 120.326 119.914 0.121 0.000 2.525 377 V HA 0.830 4.950 4.120 0.000 0.000 0.299 377 V C -0.442 175.711 176.094 0.098 0.000 1.034 377 V CA -0.683 61.655 62.300 0.062 0.000 0.863 377 V CB 0.787 32.630 31.823 0.034 0.000 0.999 377 V HN 1.013 nan 8.190 nan 0.000 0.423 378 A N 2.516 125.395 122.820 0.098 0.000 2.566 378 A HA 0.752 5.072 4.320 0.000 0.000 0.297 378 A C -0.113 177.538 177.584 0.113 0.000 1.059 378 A CA -0.400 51.710 52.037 0.122 0.000 0.691 378 A CB 1.749 20.852 19.000 0.172 0.000 1.282 378 A HN 0.964 nan 8.150 nan 0.000 0.401 379 T N 1.333 115.963 114.554 0.127 0.000 3.455 379 T HA 0.347 4.697 4.350 0.000 0.000 0.286 379 T C 0.680 175.456 174.700 0.127 0.000 1.157 379 T CA -0.080 62.119 62.100 0.165 0.000 1.090 379 T CB -0.149 68.888 68.868 0.283 0.000 1.112 379 T HN 0.530 nan 8.240 nan 0.000 0.779 380 L N 2.914 124.205 121.223 0.114 0.000 2.200 380 L HA 0.326 4.666 4.340 0.000 0.000 0.200 380 L C 1.185 178.094 176.870 0.066 0.000 1.072 380 L CA 1.196 56.097 54.840 0.101 0.000 0.787 380 L CB 0.128 42.294 42.059 0.179 0.000 0.957 380 L HN 0.868 nan 8.230 nan 0.000 0.459 381 T N -4.752 109.836 114.554 0.057 0.000 2.912 381 T HA 0.501 4.851 4.350 0.000 0.000 0.299 381 T C 0.862 175.564 174.700 0.004 0.000 1.052 381 T CA -0.307 61.811 62.100 0.030 0.000 0.996 381 T CB 1.405 70.292 68.868 0.032 0.000 1.070 381 T HN 0.113 nan 8.240 nan 0.000 0.465 382 G N 0.954 109.755 108.800 0.002 0.000 2.422 382 G HA2 0.078 4.038 3.960 0.000 0.000 0.218 382 G HA3 0.078 4.038 3.960 0.000 0.000 0.218 382 G C 1.646 176.521 174.900 -0.042 0.000 1.140 382 G CA 0.735 45.823 45.100 -0.019 0.000 0.775 382 G HN 1.198 nan 8.290 nan 0.000 0.545 383 A N 0.018 122.824 122.820 -0.023 0.000 1.948 383 A HA -0.179 4.141 4.320 0.000 0.000 0.220 383 A C 2.563 180.118 177.584 -0.048 0.000 1.177 383 A CA 1.828 53.849 52.037 -0.026 0.000 0.636 383 A CB -1.204 17.795 19.000 -0.001 0.000 0.815 383 A HN 0.485 nan 8.150 nan 0.000 0.449 384 C N -0.862 118.408 119.300 -0.050 0.000 2.425 384 C HA -0.047 4.413 4.460 0.000 0.000 0.277 384 C C 2.721 177.628 174.990 -0.138 0.000 1.280 384 C CA 1.263 60.237 59.018 -0.074 0.000 1.744 384 C CB -1.404 26.299 27.740 -0.062 0.000 1.989 384 C HN 0.451 nan 8.230 nan 0.000 0.491 385 V N 0.972 120.784 119.914 -0.170 0.000 2.343 385 V HA -0.214 3.906 4.120 0.000 0.000 0.247 385 V C 2.220 178.159 176.094 -0.258 0.000 1.051 385 V CA 2.349 64.480 62.300 -0.282 0.000 1.036 385 V CB -0.641 31.006 31.823 -0.293 0.000 0.654 385 V HN 0.558 nan 8.190 nan 0.000 0.451 386 I N 0.244 120.716 120.570 -0.163 0.000 2.394 386 I HA -0.181 3.989 4.170 0.000 0.000 0.251 386 I C 2.588 178.631 176.117 -0.124 0.000 1.136 386 I CA 1.226 62.447 61.300 -0.132 0.000 1.425 386 I CB -0.442 37.510 38.000 -0.079 0.000 1.079 386 I HN 0.283 nan 8.210 nan 0.000 0.425 387 A N 0.591 123.344 122.820 -0.111 0.000 1.841 387 A HA -0.047 4.273 4.320 0.000 0.000 0.214 387 A C 2.047 179.554 177.584 -0.130 0.000 1.195 387 A CA 1.384 53.366 52.037 -0.093 0.000 0.611 387 A CB -0.485 18.478 19.000 -0.061 0.000 0.835 387 A HN 0.404 nan 8.150 nan 0.000 0.443 388 L N -1.783 119.345 121.223 -0.159 0.000 2.766 388 L HA 0.367 4.707 4.340 0.000 0.000 0.242 388 L C 1.295 178.013 176.870 -0.254 0.000 1.136 388 L CA 0.146 54.874 54.840 -0.187 0.000 0.933 388 L CB -0.046 41.929 42.059 -0.141 0.000 1.241 388 L HN 0.694 nan 8.230 nan 0.000 0.522 389 G N 0.525 109.125 108.800 -0.334 0.000 2.562 389 G HA2 -0.313 3.647 3.960 0.000 0.000 0.250 389 G HA3 -0.313 3.647 3.960 0.000 0.000 0.250 389 G C 0.281 174.771 174.900 -0.684 0.000 1.269 389 G CA 0.181 44.953 45.100 -0.547 0.000 0.919 389 G HN 0.287 nan 8.290 nan 0.000 0.574 390 H N 0.338 119.050 119.070 -0.597 0.000 2.592 390 H HA 0.127 4.683 4.556 0.000 0.000 0.265 390 H C 2.161 177.240 175.328 -0.415 0.000 0.955 390 H CA 1.280 57.013 56.048 -0.526 0.000 1.175 390 H CB 0.188 29.647 29.762 -0.505 0.000 1.433 390 H HN 0.603 nan 8.280 nan 0.000 0.537 391 H N 0.002 119.047 119.070 -0.041 0.000 2.431 391 H HA 0.223 4.779 4.556 0.000 0.000 0.295 391 H C 0.767 176.057 175.328 -0.063 0.000 1.038 391 H CA 0.408 56.425 56.048 -0.051 0.000 1.360 391 H CB 1.214 30.938 29.762 -0.063 0.000 1.433 391 H HN 0.158 nan 8.280 nan 0.000 0.536 392 I N 1.577 122.142 120.570 -0.008 0.000 2.436 392 I HA 0.124 4.294 4.170 0.000 0.000 0.289 392 I C -0.070 176.022 176.117 -0.042 0.000 1.010 392 I CA -0.529 60.763 61.300 -0.013 0.000 1.098 392 I CB 2.314 40.304 38.000 -0.018 0.000 1.266 392 I HN -0.136 nan 8.210 nan 0.000 0.434 393 T N 4.291 118.829 114.554 -0.027 0.000 2.919 393 T HA 0.236 4.586 4.350 0.000 0.000 0.302 393 T C 0.500 175.177 174.700 -0.039 0.000 1.031 393 T CA -0.239 61.829 62.100 -0.054 0.000 1.127 393 T CB 0.883 69.714 68.868 -0.062 0.000 0.952 393 T HN 0.775 nan 8.240 nan 0.000 0.540 394 G N 1.848 110.602 108.800 -0.077 0.000 2.372 394 G HA2 0.528 4.488 3.960 0.000 0.000 0.283 394 G HA3 0.528 4.488 3.960 0.000 0.000 0.283 394 G C -1.095 173.718 174.900 -0.145 0.000 1.177 394 G CA -0.397 44.665 45.100 -0.063 0.000 0.842 394 G HN 0.570 nan 8.290 nan 0.000 0.503 395 L N 2.172 123.324 121.223 -0.118 0.000 2.410 395 L HA 0.859 5.199 4.340 0.000 0.000 0.270 395 L C -0.638 176.129 176.870 -0.173 0.000 0.983 395 L CA -1.184 53.538 54.840 -0.197 0.000 0.822 395 L CB 1.820 43.766 42.059 -0.190 0.000 1.285 395 L HN 0.558 nan 8.230 nan 0.000 0.409 396 M N 3.868 123.343 119.600 -0.208 0.000 2.619 396 M HA 0.953 5.433 4.480 0.000 0.000 0.297 396 M C -0.762 175.323 176.300 -0.359 0.000 1.229 396 M CA -0.308 54.893 55.300 -0.165 0.000 0.860 396 M CB 2.471 35.084 32.600 0.021 0.000 1.741 396 M HN 0.878 nan 8.290 nan 0.000 0.462 397 A N 1.012 123.671 122.820 -0.269 0.000 2.601 397 A HA 0.610 4.930 4.320 0.000 0.000 0.291 397 A C -1.007 176.597 177.584 0.034 0.000 1.075 397 A CA -0.762 51.090 52.037 -0.309 0.000 0.671 397 A CB 0.939 19.781 19.000 -0.263 0.000 1.277 397 A HN 0.907 nan 8.150 nan 0.000 0.417 398 N N 0.033 118.875 118.700 0.236 0.000 2.203 398 N HA 0.187 4.927 4.740 0.000 0.000 0.207 398 N C -0.311 175.352 175.510 0.255 0.000 1.130 398 N CA 0.400 53.633 53.050 0.306 0.000 0.861 398 N CB 0.199 38.949 38.487 0.438 0.000 1.005 398 N HN 0.696 nan 8.380 nan 0.000 0.507 399 H N -0.273 118.827 119.070 0.051 0.000 3.096 399 H HA 0.426 4.982 4.556 0.000 0.000 0.335 399 H C 0.020 175.308 175.328 -0.066 0.000 0.990 399 H CA -0.693 55.368 56.048 0.023 0.000 1.393 399 H CB 0.830 30.635 29.762 0.070 0.000 1.742 399 H HN -0.176 nan 8.280 nan 0.000 0.501 400 N N 4.885 123.388 118.700 -0.329 0.000 2.120 400 N HA -0.079 4.661 4.740 0.000 0.000 0.188 400 N C -1.194 173.987 175.510 -0.549 0.000 1.024 400 N CA 1.010 53.790 53.050 -0.449 0.000 0.852 400 N CB -0.875 37.435 38.487 -0.293 0.000 1.003 400 N HN 0.537 nan 8.380 nan 0.000 0.424 401 P HA -0.114 nan 4.420 nan 0.000 0.216 401 P C 1.780 178.994 177.300 -0.143 0.000 1.153 401 P CA 0.670 63.619 63.100 -0.252 0.000 0.858 401 P CB 0.016 31.547 31.700 -0.283 0.000 0.789 402 L N -0.364 120.765 121.223 -0.158 0.000 2.046 402 L HA -0.104 4.236 4.340 0.000 0.000 0.208 402 L C 2.167 178.975 176.870 -0.103 0.000 1.077 402 L CA 2.061 56.920 54.840 0.030 0.000 0.747 402 L CB -1.628 40.524 42.059 0.154 0.000 0.896 402 L HN -0.123 nan 8.230 nan 0.000 0.432 403 A N -1.327 121.351 122.820 -0.236 0.000 1.877 403 A HA -0.240 4.080 4.320 0.000 0.000 0.216 403 A C 2.183 179.628 177.584 -0.233 0.000 1.186 403 A CA 1.740 53.600 52.037 -0.296 0.000 0.620 403 A CB -0.952 17.810 19.000 -0.397 0.000 0.822 403 A HN 0.662 nan 8.150 nan 0.000 0.443 404 H N -0.147 118.860 119.070 -0.105 0.000 2.387 404 H HA -0.085 4.471 4.556 0.000 0.000 0.299 404 H C 2.034 177.345 175.328 -0.029 0.000 1.090 404 H CA 1.606 57.604 56.048 -0.084 0.000 1.332 404 H CB -0.387 29.327 29.762 -0.079 0.000 1.386 404 H HN 0.681 nan 8.280 nan 0.000 0.516 405 E N 0.412 120.691 120.200 0.132 0.000 2.051 405 E HA -0.119 4.231 4.350 0.000 0.000 0.192 405 E C 2.432 179.144 176.600 0.187 0.000 0.991 405 E CA 0.686 57.207 56.400 0.201 0.000 0.799 405 E CB -0.053 29.862 29.700 0.359 0.000 0.748 405 E HN 0.319 nan 8.360 nan 0.000 0.449 406 L N 0.804 122.042 121.223 0.025 0.000 2.056 406 L HA -0.179 4.161 4.340 0.000 0.000 0.207 406 L C 2.412 179.260 176.870 -0.036 0.000 1.078 406 L CA 0.496 55.282 54.840 -0.089 0.000 0.749 406 L CB -0.293 41.606 42.059 -0.266 0.000 0.901 406 L HN 0.199 nan 8.230 nan 0.000 0.433 407 I N 0.253 120.798 120.570 -0.041 0.000 2.226 407 I HA -0.253 3.917 4.170 0.000 0.000 0.245 407 I C 2.811 178.928 176.117 -0.000 0.000 1.100 407 I CA 1.608 62.886 61.300 -0.036 0.000 1.374 407 I CB -1.367 36.596 38.000 -0.062 0.000 1.057 407 I HN 0.194 nan 8.210 nan 0.000 0.413 408 A N 0.881 123.718 122.820 0.028 0.000 1.930 408 A HA -0.064 4.256 4.320 0.000 0.000 0.217 408 A C 2.582 180.192 177.584 0.043 0.000 1.175 408 A CA 1.771 53.826 52.037 0.030 0.000 0.627 408 A CB -0.683 18.345 19.000 0.047 0.000 0.815 408 A HN 0.406 nan 8.150 nan 0.000 0.443 409 A N 0.361 123.234 122.820 0.089 0.000 1.902 409 A HA -0.108 4.212 4.320 0.000 0.000 0.217 409 A C 2.530 180.148 177.584 0.056 0.000 1.181 409 A CA 2.355 54.463 52.037 0.118 0.000 0.623 409 A CB -1.011 18.112 19.000 0.205 0.000 0.818 409 A HN 1.040 nan 8.150 nan 0.000 0.443 410 S N -0.142 115.574 115.700 0.025 0.000 2.399 410 S HA -0.209 4.261 4.470 0.000 0.000 0.231 410 S C 1.656 176.245 174.600 -0.018 0.000 1.022 410 S CA 1.634 59.836 58.200 0.004 0.000 0.983 410 S CB -0.403 62.797 63.200 -0.001 0.000 0.803 410 S HN 0.670 nan 8.310 nan 0.000 0.480 411 E N 0.839 121.020 120.200 -0.031 0.000 2.076 411 E HA -0.045 4.305 4.350 0.000 0.000 0.190 411 E C 2.509 179.003 176.600 -0.177 0.000 0.979 411 E CA 0.970 57.326 56.400 -0.073 0.000 0.807 411 E CB -0.163 29.505 29.700 -0.054 0.000 0.761 411 E HN 0.650 nan 8.360 nan 0.000 0.454 412 Q N 0.318 120.006 119.800 -0.187 0.000 2.050 412 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 412 Q C 2.248 177.901 176.000 -0.579 0.000 0.980 412 Q CA 1.865 57.423 55.803 -0.408 0.000 0.840 412 Q CB -0.036 28.636 28.738 -0.111 0.000 0.898 412 Q HN 0.211 nan 8.270 nan 0.000 0.424 413 S N -1.090 114.508 115.700 -0.171 0.000 2.561 413 S HA 0.123 4.593 4.470 0.000 0.000 0.225 413 S C 1.355 175.927 174.600 -0.046 0.000 0.977 413 S CA 0.333 58.523 58.200 -0.016 0.000 0.926 413 S CB 0.219 63.476 63.200 0.095 0.000 0.769 413 S HN 0.526 nan 8.310 nan 0.000 0.533 414 G N 1.377 110.111 108.800 -0.110 0.000 2.221 414 G HA2 -0.234 3.726 3.960 0.000 0.000 0.265 414 G HA3 -0.234 3.726 3.960 0.000 0.000 0.265 414 G C -0.202 174.684 174.900 -0.023 0.000 1.041 414 G CA 0.278 45.337 45.100 -0.067 0.000 0.807 414 G HN 0.642 nan 8.290 nan 0.000 0.502 415 D N -0.072 120.320 120.400 -0.014 0.000 2.739 415 D HA 0.199 4.839 4.640 0.000 0.000 0.335 415 D C 1.038 177.338 176.300 0.000 0.000 1.216 415 D CA -0.598 53.401 54.000 -0.001 0.000 0.808 415 D CB 0.039 40.844 40.800 0.009 0.000 1.121 415 D HN 0.418 nan 8.370 nan 0.000 0.499 416 R N 0.464 120.968 120.500 0.007 0.000 2.698 416 R HA 0.454 4.794 4.340 0.000 0.000 0.266 416 R C 0.071 176.393 176.300 0.036 0.000 1.026 416 R CA 0.220 56.337 56.100 0.029 0.000 1.102 416 R CB 0.815 31.144 30.300 0.048 0.000 0.978 416 R HN 0.302 nan 8.270 nan 0.000 0.436 417 A N 2.874 125.730 122.820 0.060 0.000 2.527 417 A HA 0.662 4.982 4.320 0.000 0.000 0.293 417 A C -1.808 175.886 177.584 0.183 0.000 1.117 417 A CA -0.671 51.401 52.037 0.058 0.000 0.723 417 A CB 2.128 21.113 19.000 -0.024 0.000 1.313 417 A HN 0.777 nan 8.150 nan 0.000 0.411 418 W N 1.890 123.139 121.300 -0.085 0.000 3.259 418 W HA 0.436 5.096 4.660 0.000 0.000 0.331 418 W C -0.904 175.564 176.519 -0.084 0.000 1.144 418 W CA -0.419 56.884 57.345 -0.070 0.000 1.227 418 W CB 1.451 30.876 29.460 -0.059 0.000 1.371 418 W HN 0.909 nan 8.180 nan 0.000 0.491 419 R N 4.590 124.861 120.500 -0.382 0.000 2.438 419 R HA 0.471 4.811 4.340 0.000 0.000 0.287 419 R C -0.673 175.546 176.300 -0.136 0.000 1.077 419 R CA 0.077 56.020 56.100 -0.262 0.000 1.034 419 R CB 0.624 30.731 30.300 -0.323 0.000 0.993 419 R HN 0.535 nan 8.270 nan 0.000 0.459 420 L N 6.161 127.352 121.223 -0.053 0.000 2.342 420 L HA 0.572 4.912 4.340 0.000 0.000 0.271 420 L C -1.912 174.920 176.870 -0.063 0.000 1.008 420 L CA -2.303 52.529 54.840 -0.014 0.000 0.818 420 L CB 2.070 44.124 42.059 -0.008 0.000 1.296 420 L HN 0.607 nan 8.230 nan 0.000 0.427 421 P HA 0.332 nan 4.420 nan 0.000 0.276 421 P C -0.853 176.380 177.300 -0.113 0.000 1.252 421 P CA -0.411 62.656 63.100 -0.054 0.000 0.802 421 P CB 1.676 33.383 31.700 0.010 0.000 1.035 422 L N -0.445 120.766 121.223 -0.021 0.000 2.664 422 L HA 0.864 5.204 4.340 0.000 0.000 0.253 422 L C 0.751 177.719 176.870 0.163 0.000 1.293 422 L CA -0.686 54.160 54.840 0.011 0.000 1.280 422 L CB 0.959 43.074 42.059 0.092 0.000 1.993 422 L HN 0.707 nan 8.230 nan 0.000 0.577 423 G N -0.643 108.299 108.800 0.236 0.000 2.329 423 G HA2 -0.017 3.943 3.960 0.000 0.000 0.308 423 G HA3 -0.017 3.943 3.960 0.000 0.000 0.308 423 G C -0.745 174.292 174.900 0.227 0.000 1.587 423 G CA -0.589 44.676 45.100 0.274 0.000 0.978 423 G HN 0.466 nan 8.290 nan 0.000 0.685 424 D N 0.304 120.774 120.400 0.116 0.000 2.123 424 D HA -0.080 4.560 4.640 0.000 0.000 0.196 424 D C 2.178 178.496 176.300 0.030 0.000 0.992 424 D CA 1.715 55.753 54.000 0.062 0.000 0.833 424 D CB 0.172 40.989 40.800 0.028 0.000 0.954 424 D HN 0.707 nan 8.370 nan 0.000 0.455 425 E N -0.640 119.537 120.200 -0.039 0.000 2.204 425 E HA -0.168 4.182 4.350 0.000 0.000 0.195 425 E C 1.814 178.310 176.600 -0.174 0.000 0.990 425 E CA 0.748 57.055 56.400 -0.154 0.000 0.821 425 E CB -0.135 29.393 29.700 -0.286 0.000 0.750 425 E HN 0.451 nan 8.360 nan 0.000 0.477 426 Y N 0.668 120.992 120.300 0.040 0.000 2.243 426 Y HA -0.083 4.467 4.550 0.000 0.000 0.293 426 Y C 2.434 178.369 175.900 0.058 0.000 1.124 426 Y CA 0.633 58.765 58.100 0.053 0.000 1.159 426 Y CB -0.058 38.441 38.460 0.065 0.000 1.008 426 Y HN -0.055 nan 8.280 nan 0.000 0.527 427 Q N 0.719 120.643 119.800 0.207 0.000 2.135 427 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 427 Q C 1.797 177.849 176.000 0.088 0.000 0.981 427 Q CA 1.610 57.490 55.803 0.129 0.000 0.856 427 Q CB -0.353 28.434 28.738 0.082 0.000 0.902 427 Q HN 0.635 nan 8.270 nan 0.000 0.425 428 E N 0.406 120.641 120.200 0.058 0.000 2.338 428 E HA -0.158 4.192 4.350 0.000 0.000 0.197 428 E C 1.758 178.383 176.600 0.042 0.000 1.007 428 E CA 0.446 56.865 56.400 0.031 0.000 0.849 428 E CB 0.056 29.757 29.700 0.001 0.000 0.774 428 E HN 0.439 nan 8.360 nan 0.000 0.506 429 Q N -0.142 119.698 119.800 0.068 0.000 2.435 429 Q HA -0.008 4.332 4.340 0.000 0.000 0.207 429 Q C 1.551 177.607 176.000 0.093 0.000 0.956 429 Q CA 0.488 56.336 55.803 0.075 0.000 0.917 429 Q CB 0.217 29.012 28.738 0.097 0.000 0.997 429 Q HN 0.341 nan 8.270 nan 0.000 0.497 430 L N 0.500 121.788 121.223 0.109 0.000 2.592 430 L HA 0.119 4.459 4.340 0.000 0.000 0.227 430 L C 0.331 177.262 176.870 0.103 0.000 1.127 430 L CA -0.105 54.816 54.840 0.135 0.000 0.884 430 L CB 0.111 42.278 42.059 0.179 0.000 1.065 430 L HN 0.130 nan 8.230 nan 0.000 0.457 431 E N 0.829 121.068 120.200 0.065 0.000 2.452 431 E HA 0.052 4.402 4.350 0.000 0.000 0.261 431 E C 0.044 176.670 176.600 0.044 0.000 0.987 431 E CA 0.148 56.570 56.400 0.038 0.000 0.926 431 E CB 0.779 30.486 29.700 0.012 0.000 0.934 431 E HN 0.028 nan 8.360 nan 0.000 0.452 432 S N 2.398 118.116 115.700 0.030 0.000 2.536 432 S HA 0.264 4.734 4.470 0.000 0.000 0.287 432 S C 0.147 174.690 174.600 -0.095 0.000 1.101 432 S CA -0.869 57.351 58.200 0.033 0.000 0.950 432 S CB 0.982 64.254 63.200 0.120 0.000 1.056 432 S HN 0.449 nan 8.310 nan 0.000 0.481 433 N N 2.212 120.734 118.700 -0.298 0.000 2.461 433 N HA 0.172 4.912 4.740 0.000 0.000 0.188 433 N C 0.067 175.063 175.510 -0.857 0.000 1.134 433 N CA 0.638 53.310 53.050 -0.629 0.000 0.878 433 N CB -0.177 37.756 38.487 -0.922 0.000 0.972 433 N HN 0.627 nan 8.380 nan 0.000 0.456 434 F N -0.670 119.294 119.950 0.024 0.000 2.752 434 F HA 0.512 5.039 4.527 0.000 0.000 0.310 434 F C 0.907 176.725 175.800 0.030 0.000 1.097 434 F CA -0.443 57.572 58.000 0.025 0.000 1.238 434 F CB 0.348 39.364 39.000 0.026 0.000 1.061 434 F HN -0.145 nan 8.300 nan 0.000 0.591 435 A N -0.378 122.537 122.820 0.159 0.000 2.567 435 A HA 0.476 4.796 4.320 0.000 0.000 0.289 435 A C 0.093 177.719 177.584 0.070 0.000 1.177 435 A CA -0.476 51.635 52.037 0.122 0.000 0.694 435 A CB 0.326 19.421 19.000 0.158 0.000 1.292 435 A HN -0.058 nan 8.150 nan 0.000 0.425 436 D N 0.077 120.509 120.400 0.053 0.000 2.182 436 D HA -0.031 4.609 4.640 0.000 0.000 0.201 436 D C 0.801 177.114 176.300 0.022 0.000 0.986 436 D CA 2.393 56.400 54.000 0.011 0.000 0.847 436 D CB -0.174 40.613 40.800 -0.021 0.000 0.942 436 D HN 0.651 nan 8.370 nan 0.000 0.467 437 M N -2.365 117.282 119.600 0.078 0.000 2.682 437 M HA 0.631 5.111 4.480 0.000 0.000 0.272 437 M C -1.895 174.526 176.300 0.202 0.000 1.232 437 M CA -1.068 54.303 55.300 0.118 0.000 0.849 437 M CB 2.436 35.093 32.600 0.095 0.000 1.695 437 M HN -0.231 nan 8.290 nan 0.000 0.481 438 A N 1.386 124.336 122.820 0.217 0.000 2.282 438 A HA 0.580 4.900 4.320 0.000 0.000 0.319 438 A C 0.430 178.191 177.584 0.294 0.000 1.121 438 A CA -0.453 51.715 52.037 0.218 0.000 0.836 438 A CB 0.492 19.586 19.000 0.157 0.000 1.146 438 A HN 1.000 nan 8.150 nan 0.000 0.494 439 N N 0.523 119.329 118.700 0.177 0.000 2.467 439 N HA 0.021 4.761 4.740 0.000 0.000 0.184 439 N C 0.154 175.585 175.510 -0.131 0.000 1.106 439 N CA 0.919 53.937 53.050 -0.053 0.000 0.892 439 N CB -0.335 38.037 38.487 -0.191 0.000 0.969 439 N HN 0.761 nan 8.380 nan 0.000 0.454 440 I N -6.260 114.316 120.570 0.010 0.000 2.994 440 I HA 0.690 4.860 4.170 0.000 0.000 0.306 440 I C 0.005 176.165 176.117 0.070 0.000 1.195 440 I CA -1.367 59.941 61.300 0.013 0.000 1.001 440 I CB 2.188 40.183 38.000 -0.008 0.000 1.244 440 I HN -0.220 nan 8.210 nan 0.000 0.437 441 G N 1.827 110.673 108.800 0.077 0.000 3.993 441 G HA2 0.612 4.572 3.960 0.000 0.000 0.294 441 G HA3 0.612 4.572 3.960 0.000 0.000 0.294 441 G C 0.411 175.356 174.900 0.075 0.000 1.043 441 G CA -0.136 45.019 45.100 0.092 0.000 0.839 441 G HN 1.532 nan 8.290 nan 0.000 0.516 442 G N 0.179 109.012 108.800 0.055 0.000 2.757 442 G HA2 -0.227 3.733 3.960 0.000 0.000 0.638 442 G HA3 -0.227 3.733 3.960 0.000 0.000 0.638 442 G C 0.685 175.612 174.900 0.045 0.000 1.344 442 G CA -0.138 44.989 45.100 0.045 0.000 0.855 442 G HN 0.355 nan 8.290 nan 0.000 0.537 443 R N 0.533 121.056 120.500 0.037 0.000 2.066 443 R HA 0.014 4.354 4.340 0.000 0.000 0.232 443 R C -1.272 175.058 176.300 0.049 0.000 1.131 443 R CA 1.403 57.524 56.100 0.035 0.000 0.955 443 R CB -1.127 29.188 30.300 0.024 0.000 0.851 443 R HN 0.435 nan 8.270 nan 0.000 0.432 444 P HA 0.018 nan 4.420 nan 0.000 0.263 444 P C -0.022 177.355 177.300 0.129 0.000 1.195 444 P CA 0.954 64.103 63.100 0.081 0.000 0.762 444 P CB 0.515 32.257 31.700 0.070 0.000 0.799 445 G N 3.258 112.141 108.800 0.139 0.000 2.305 445 G HA2 -0.286 3.674 3.960 0.000 0.000 0.287 445 G HA3 -0.286 3.674 3.960 0.000 0.000 0.287 445 G C 1.256 176.212 174.900 0.094 0.000 1.036 445 G CA 0.266 45.458 45.100 0.153 0.000 0.887 445 G HN 0.766 nan 8.290 nan 0.000 0.505 446 G N -0.017 108.822 108.800 0.066 0.000 2.469 446 G HA2 0.062 4.022 3.960 0.000 0.000 0.220 446 G HA3 0.062 4.022 3.960 0.000 0.000 0.220 446 G C 1.879 176.804 174.900 0.042 0.000 1.136 446 G CA 2.301 47.431 45.100 0.050 0.000 0.759 446 G HN 1.611 nan 8.290 nan 0.000 0.562 447 A N 0.270 123.107 122.820 0.029 0.000 1.930 447 A HA 0.259 4.579 4.320 0.000 0.000 0.215 447 A C 2.367 179.978 177.584 0.045 0.000 1.176 447 A CA 0.864 52.926 52.037 0.042 0.000 0.632 447 A CB -0.169 18.844 19.000 0.021 0.000 0.819 447 A HN 0.357 nan 8.150 nan 0.000 0.445 448 I N 0.509 121.059 120.570 -0.032 0.000 2.252 448 I HA -0.207 3.963 4.170 0.000 0.000 0.245 448 I C 2.808 178.913 176.117 -0.021 0.000 1.102 448 I CA 1.783 63.009 61.300 -0.124 0.000 1.385 448 I CB -0.517 37.196 38.000 -0.479 0.000 1.064 448 I HN 0.507 nan 8.210 nan 0.000 0.414 449 T N -0.738 113.849 114.554 0.055 0.000 2.867 449 T HA -0.060 4.290 4.350 0.000 0.000 0.268 449 T C 1.973 176.769 174.700 0.160 0.000 1.057 449 T CA 0.918 63.105 62.100 0.145 0.000 1.136 449 T CB -0.411 68.559 68.868 0.171 0.000 0.874 449 T HN 0.329 nan 8.240 nan 0.000 0.466 450 A N 1.768 124.657 122.820 0.114 0.000 1.930 450 A HA 0.278 4.598 4.320 0.000 0.000 0.217 450 A C 2.684 180.351 177.584 0.138 0.000 1.175 450 A CA 1.531 53.629 52.037 0.101 0.000 0.627 450 A CB -1.552 17.478 19.000 0.050 0.000 0.815 450 A HN 0.601 nan 8.150 nan 0.000 0.443 451 G N -0.732 108.154 108.800 0.143 0.000 2.421 451 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 451 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 451 G C 1.599 176.659 174.900 0.267 0.000 1.171 451 G CA 1.298 46.527 45.100 0.214 0.000 0.775 451 G HN 0.512 nan 8.290 nan 0.000 0.543 452 C N -0.050 119.374 119.300 0.207 0.000 2.413 452 C HA -0.055 4.405 4.460 0.000 0.000 0.276 452 C C 2.434 177.524 174.990 0.165 0.000 1.248 452 C CA 0.745 59.870 59.018 0.179 0.000 1.742 452 C CB -1.278 26.566 27.740 0.175 0.000 2.017 452 C HN 0.464 nan 8.230 nan 0.000 0.481 453 F N 1.539 121.543 119.950 0.091 0.000 2.095 453 F HA -0.150 4.378 4.527 0.000 0.000 0.298 453 F C 2.106 178.014 175.800 0.180 0.000 1.104 453 F CA 1.648 59.725 58.000 0.128 0.000 1.232 453 F CB -0.514 38.546 39.000 0.099 0.000 0.987 453 F HN 0.126 nan 8.300 nan 0.000 0.475 454 L N 0.057 121.455 121.223 0.292 0.000 2.083 454 L HA -0.216 4.124 4.340 0.000 0.000 0.209 454 L C 2.747 179.448 176.870 -0.282 0.000 1.083 454 L CA 1.448 56.340 54.840 0.086 0.000 0.752 454 L CB -1.105 41.007 42.059 0.087 0.000 0.899 454 L HN 0.347 nan 8.230 nan 0.000 0.433 455 S N -0.039 115.447 115.700 -0.357 0.000 2.440 455 S HA -0.182 4.288 4.470 0.000 0.000 0.238 455 S C 1.888 176.252 174.600 -0.394 0.000 1.010 455 S CA 0.746 58.623 58.200 -0.539 0.000 0.972 455 S CB -0.432 62.727 63.200 -0.068 0.000 0.774 455 S HN 0.420 nan 8.310 nan 0.000 0.501 456 R N -0.442 119.846 120.500 -0.354 0.000 2.323 456 R HA 0.172 4.512 4.340 0.000 0.000 0.198 456 R C 0.195 175.963 176.300 -0.887 0.000 0.988 456 R CA 0.612 56.364 56.100 -0.579 0.000 1.041 456 R CB -0.245 29.642 30.300 -0.688 0.000 0.926 456 R HN 0.547 nan 8.270 nan 0.000 0.476 457 F N -1.035 118.658 119.950 -0.428 0.000 2.706 457 F HA 0.099 4.626 4.527 0.000 0.000 0.313 457 F C 1.227 176.747 175.800 -0.466 0.000 1.096 457 F CA -0.016 57.764 58.000 -0.367 0.000 1.219 457 F CB 0.985 39.809 39.000 -0.293 0.000 1.051 457 F HN -0.134 nan 8.300 nan 0.000 0.568 458 T N -3.906 110.335 114.554 -0.521 0.000 3.296 458 T HA 0.261 4.611 4.350 0.000 0.000 0.285 458 T C 1.426 175.744 174.700 -0.636 0.000 1.014 458 T CA -0.282 61.359 62.100 -0.765 0.000 0.920 458 T CB -0.023 68.271 68.868 -0.958 0.000 1.143 458 T HN 0.065 nan 8.240 nan 0.000 0.522 459 R N 1.361 121.578 120.500 -0.471 0.000 2.148 459 R HA 0.128 4.468 4.340 0.000 0.000 0.227 459 R C 1.793 177.922 176.300 -0.286 0.000 1.103 459 R CA 0.936 56.852 56.100 -0.307 0.000 0.983 459 R CB -0.072 30.081 30.300 -0.245 0.000 0.874 459 R HN 0.365 nan 8.270 nan 0.000 0.451 460 K N -0.245 119.917 120.400 -0.397 0.000 2.525 460 K HA -0.027 4.293 4.320 0.000 0.000 0.192 460 K C -0.697 175.826 176.600 -0.128 0.000 1.029 460 K CA 0.433 56.571 56.287 -0.248 0.000 1.029 460 K CB 0.284 32.672 32.500 -0.187 0.000 0.814 460 K HN 0.151 nan 8.250 nan 0.000 0.503 461 Y N -3.298 117.010 120.300 0.012 0.000 2.689 461 Y HA 0.350 4.900 4.550 0.000 0.000 0.333 461 Y C -1.208 174.736 175.900 0.074 0.000 1.208 461 Y CA -2.314 55.807 58.100 0.035 0.000 1.055 461 Y CB 0.050 38.550 38.460 0.067 0.000 1.304 461 Y HN -0.257 nan 8.280 nan 0.000 0.455 462 N N 1.192 120.076 118.700 0.307 0.000 2.475 462 N HA 0.206 4.946 4.740 0.000 0.000 0.267 462 N C -1.409 174.372 175.510 0.452 0.000 1.169 462 N CA 0.284 53.458 53.050 0.208 0.000 0.947 462 N CB 0.701 39.157 38.487 -0.052 0.000 1.061 462 N HN 0.877 nan 8.380 nan 0.000 0.466 463 W N 1.900 123.338 121.300 0.229 0.000 3.127 463 W HA 0.674 5.334 4.660 0.000 0.000 0.330 463 W C -1.691 174.914 176.519 0.142 0.000 1.187 463 W CA -0.709 56.772 57.345 0.227 0.000 1.198 463 W CB 1.142 30.810 29.460 0.347 0.000 1.408 463 W HN 0.536 nan 8.180 nan 0.000 0.529 464 A N 3.301 125.586 122.820 -0.891 0.000 2.515 464 A HA 0.635 4.955 4.320 0.000 0.000 0.298 464 A C -2.280 174.706 177.584 -0.996 0.000 1.059 464 A CA -0.641 50.829 52.037 -0.946 0.000 0.698 464 A CB 1.559 20.269 19.000 -0.483 0.000 1.289 464 A HN 0.965 nan 8.150 nan 0.000 0.404 465 H N 1.060 119.606 119.070 -0.873 0.000 2.609 465 H HA 0.684 5.240 4.556 0.000 0.000 0.344 465 H C -1.875 173.318 175.328 -0.225 0.000 1.040 465 H CA -0.714 55.094 56.048 -0.399 0.000 1.216 465 H CB 1.026 30.684 29.762 -0.172 0.000 1.529 465 H HN 0.499 nan 8.280 nan 0.000 0.519 466 L N 4.720 125.627 121.223 -0.527 0.000 2.294 466 L HA 0.246 4.586 4.340 0.000 0.000 0.283 466 L C -0.397 176.178 176.870 -0.491 0.000 1.015 466 L CA -0.749 53.813 54.840 -0.462 0.000 0.831 466 L CB 1.248 43.169 42.059 -0.230 0.000 1.217 466 L HN 0.687 nan 8.230 nan 0.000 0.420 467 D N 4.862 124.964 120.400 -0.496 0.000 2.411 467 D HA 0.201 4.841 4.640 0.000 0.000 0.225 467 D C 0.689 176.919 176.300 -0.117 0.000 1.156 467 D CA -0.285 53.579 54.000 -0.226 0.000 0.874 467 D CB 1.031 41.760 40.800 -0.118 0.000 1.034 467 D HN 0.511 nan 8.370 nan 0.000 0.502 468 I N 0.773 121.310 120.570 -0.056 0.000 3.884 468 I HA 0.329 4.499 4.170 0.000 0.000 0.330 468 I C 1.533 177.631 176.117 -0.033 0.000 1.451 468 I CA -0.562 60.712 61.300 -0.042 0.000 1.165 468 I CB 0.415 38.411 38.000 -0.007 0.000 1.097 468 I HN 0.189 nan 8.210 nan 0.000 0.404 469 A N 1.842 124.643 122.820 -0.031 0.000 2.042 469 A HA -0.099 4.221 4.320 0.000 0.000 0.222 469 A C 2.186 179.594 177.584 -0.294 0.000 1.167 469 A CA 2.106 54.110 52.037 -0.055 0.000 0.649 469 A CB -0.930 18.053 19.000 -0.028 0.000 0.809 469 A HN 0.622 nan 8.150 nan 0.000 0.457 470 G N -2.220 106.424 108.800 -0.259 0.000 2.939 470 G HA2 0.174 4.134 3.960 0.000 0.000 0.216 470 G HA3 0.174 4.134 3.960 0.000 0.000 0.216 470 G C 1.291 176.064 174.900 -0.211 0.000 1.125 470 G CA 1.231 46.149 45.100 -0.302 0.000 0.766 470 G HN 0.658 nan 8.290 nan 0.000 0.541 471 T N -2.499 111.951 114.554 -0.174 0.000 3.022 471 T HA 0.442 4.792 4.350 0.000 0.000 0.250 471 T C 2.235 176.877 174.700 -0.097 0.000 1.060 471 T CA 1.001 63.031 62.100 -0.116 0.000 1.013 471 T CB 0.620 69.443 68.868 -0.074 0.000 0.982 471 T HN 0.147 nan 8.240 nan 0.000 0.508 472 A N 0.879 123.656 122.820 -0.071 0.000 2.119 472 A HA 0.485 4.805 4.320 0.000 0.000 0.216 472 A C 0.572 178.222 177.584 0.110 0.000 1.152 472 A CA 0.176 52.253 52.037 0.067 0.000 0.708 472 A CB -0.646 18.494 19.000 0.233 0.000 0.805 472 A HN 0.903 nan 8.150 nan 0.000 0.460 473 W N -2.010 119.138 121.300 -0.254 0.000 2.989 473 W HA 0.692 5.352 4.660 0.000 0.000 0.344 473 W C -1.257 175.085 176.519 -0.294 0.000 1.233 473 W CA -1.361 55.734 57.345 -0.417 0.000 1.187 473 W CB 0.403 29.357 29.460 -0.844 0.000 1.443 473 W HN -0.075 nan 8.180 nan 0.000 0.573 474 R N 1.469 121.931 120.500 -0.063 0.000 2.832 474 R HA 0.855 5.195 4.340 0.000 0.000 0.271 474 R C -0.535 175.809 176.300 0.072 0.000 0.996 474 R CA -0.934 55.066 56.100 -0.167 0.000 0.977 474 R CB 2.067 32.291 30.300 -0.127 0.000 1.168 474 R HN 0.519 nan 8.270 nan 0.000 0.482 475 S N -0.463 115.223 115.700 -0.024 0.000 2.776 475 S HA 0.880 5.350 4.470 0.000 0.000 0.306 475 S C 0.164 174.788 174.600 0.040 0.000 1.114 475 S CA -0.169 58.090 58.200 0.099 0.000 0.973 475 S CB 1.583 64.839 63.200 0.093 0.000 1.250 475 S HN 0.961 nan 8.310 nan 0.000 0.549 476 G N 1.124 109.960 108.800 0.059 0.000 2.584 476 G HA2 -0.211 3.749 3.960 0.000 0.000 0.229 476 G HA3 -0.211 3.749 3.960 0.000 0.000 0.229 476 G C 0.429 175.358 174.900 0.049 0.000 1.320 476 G CA 0.496 45.620 45.100 0.041 0.000 0.891 476 G HN 0.664 nan 8.290 nan 0.000 0.573 477 K N 0.077 120.500 120.400 0.039 0.000 2.074 477 K HA 0.158 4.478 4.320 0.000 0.000 0.209 477 K C 2.479 179.110 176.600 0.051 0.000 1.048 477 K CA 3.013 59.325 56.287 0.042 0.000 0.926 477 K CB -0.793 31.727 32.500 0.033 0.000 0.713 477 K HN 1.554 nan 8.250 nan 0.000 0.444 478 A N 0.803 123.649 122.820 0.045 0.000 2.476 478 A HA 0.096 4.416 4.320 0.000 0.000 0.263 478 A C -0.052 177.569 177.584 0.063 0.000 1.342 478 A CA -0.368 51.700 52.037 0.052 0.000 0.926 478 A CB -0.582 18.439 19.000 0.036 0.000 1.019 478 A HN 0.239 nan 8.150 nan 0.000 0.515 479 K N 0.783 121.233 120.400 0.083 0.000 2.543 479 K HA 0.215 4.535 4.320 0.000 0.000 0.279 479 K C 0.252 176.927 176.600 0.125 0.000 1.001 479 K CA 1.235 57.597 56.287 0.125 0.000 1.088 479 K CB -0.084 32.508 32.500 0.153 0.000 0.863 479 K HN 0.593 nan 8.250 nan 0.000 0.488 480 G N 1.483 110.339 108.800 0.093 0.000 2.361 480 G HA2 0.393 4.353 3.960 0.000 0.000 0.299 480 G HA3 0.393 4.353 3.960 0.000 0.000 0.299 480 G C -1.497 173.275 174.900 -0.213 0.000 1.544 480 G CA -0.419 44.691 45.100 0.017 0.000 0.860 480 G HN 0.738 nan 8.290 nan 0.000 0.610 481 A N -0.011 122.612 122.820 -0.329 0.000 2.445 481 A HA 0.586 4.906 4.320 0.000 0.000 0.242 481 A C 1.630 179.083 177.584 -0.218 0.000 1.075 481 A CA 1.119 52.935 52.037 -0.369 0.000 0.777 481 A CB 0.315 19.181 19.000 -0.225 0.000 1.013 481 A HN 2.038 nan 8.150 nan 0.000 0.493 482 T N -1.185 113.276 114.554 -0.154 0.000 3.037 482 T HA 0.403 4.753 4.350 0.000 0.000 0.252 482 T C 1.422 176.055 174.700 -0.111 0.000 1.073 482 T CA 1.122 63.147 62.100 -0.125 0.000 1.091 482 T CB 0.014 68.832 68.868 -0.084 0.000 0.935 482 T HN 2.412 nan 8.240 nan 0.000 0.488 483 G N 1.817 110.568 108.800 -0.081 0.000 2.176 483 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 483 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 483 G C 0.224 175.115 174.900 -0.015 0.000 0.979 483 G CA -0.080 44.994 45.100 -0.044 0.000 0.641 483 G HN 0.697 nan 8.290 nan 0.000 0.530 484 R N 0.958 121.446 120.500 -0.019 0.000 2.594 484 R HA 0.394 4.734 4.340 0.000 0.000 0.272 484 R C -1.846 174.456 176.300 0.004 0.000 1.074 484 R CA -0.728 55.366 56.100 -0.010 0.000 1.105 484 R CB 0.805 31.093 30.300 -0.020 0.000 1.008 484 R HN 0.140 nan 8.270 nan 0.000 0.472 485 P HA 0.074 nan 4.420 nan 0.000 0.231 485 P C 0.593 177.896 177.300 0.005 0.000 1.833 485 P CA -0.014 63.082 63.100 -0.006 0.000 1.023 485 P CB 0.338 32.023 31.700 -0.025 0.000 1.643 486 V N 1.366 121.288 119.914 0.012 0.000 2.282 486 V HA -0.313 3.807 4.120 0.000 0.000 0.249 486 V C 2.754 178.862 176.094 0.022 0.000 1.057 486 V CA 2.753 65.063 62.300 0.017 0.000 1.032 486 V CB -1.428 30.406 31.823 0.019 0.000 0.645 486 V HN 0.268 nan 8.190 nan 0.000 0.447 487 A N -0.516 122.319 122.820 0.026 0.000 1.902 487 A HA -0.211 4.109 4.320 0.000 0.000 0.217 487 A C 2.272 179.893 177.584 0.062 0.000 1.181 487 A CA 2.189 54.254 52.037 0.046 0.000 0.623 487 A CB -0.557 18.473 19.000 0.050 0.000 0.818 487 A HN 0.546 nan 8.150 nan 0.000 0.443 488 L N -0.575 120.674 121.223 0.043 0.000 1.994 488 L HA -0.170 4.170 4.340 0.000 0.000 0.208 488 L C 2.439 179.355 176.870 0.078 0.000 1.071 488 L CA 1.727 56.595 54.840 0.046 0.000 0.745 488 L CB -0.298 41.763 42.059 0.004 0.000 0.892 488 L HN 0.420 nan 8.230 nan 0.000 0.431 489 L N -0.030 121.225 121.223 0.052 0.000 2.046 489 L HA -0.202 4.138 4.340 0.000 0.000 0.208 489 L C 2.906 179.863 176.870 0.144 0.000 1.077 489 L CA 1.206 56.100 54.840 0.090 0.000 0.747 489 L CB -0.868 41.214 42.059 0.038 0.000 0.896 489 L HN 0.400 nan 8.230 nan 0.000 0.432 490 A N -0.408 122.458 122.820 0.076 0.000 1.883 490 A HA -0.316 4.004 4.320 0.000 0.000 0.217 490 A C 2.224 179.844 177.584 0.061 0.000 1.186 490 A CA 2.090 54.149 52.037 0.038 0.000 0.624 490 A CB -0.602 18.402 19.000 0.006 0.000 0.822 490 A HN 0.412 nan 8.150 nan 0.000 0.444 491 Q N -1.203 118.668 119.800 0.119 0.000 2.124 491 Q HA -0.146 4.195 4.340 0.000 0.000 0.202 491 Q C 1.661 177.761 176.000 0.166 0.000 0.977 491 Q CA 2.005 57.905 55.803 0.162 0.000 0.850 491 Q CB -0.596 28.271 28.738 0.215 0.000 0.901 491 Q HN 0.656 nan 8.270 nan 0.000 0.429 492 F N -0.253 119.717 119.950 0.034 0.000 2.146 492 F HA -0.079 4.448 4.527 0.000 0.000 0.298 492 F C 1.464 177.276 175.800 0.019 0.000 1.096 492 F CA 1.239 59.255 58.000 0.025 0.000 1.275 492 F CB -0.145 38.860 39.000 0.009 0.000 1.008 492 F HN 0.101 nan 8.300 nan 0.000 0.480 493 L N -0.250 120.962 121.223 -0.017 0.000 2.093 493 L HA -0.200 4.140 4.340 0.000 0.000 0.208 493 L C 2.473 179.258 176.870 -0.142 0.000 1.085 493 L CA 1.016 55.775 54.840 -0.135 0.000 0.755 493 L CB -0.757 41.291 42.059 -0.017 0.000 0.904 493 L HN 0.239 nan 8.230 nan 0.000 0.435 494 L N -0.311 120.857 121.223 -0.091 0.000 2.056 494 L HA -0.189 4.151 4.340 0.000 0.000 0.207 494 L C 2.327 179.191 176.870 -0.011 0.000 1.078 494 L CA 0.957 55.752 54.840 -0.074 0.000 0.749 494 L CB -0.558 41.425 42.059 -0.126 0.000 0.901 494 L HN 0.328 nan 8.230 nan 0.000 0.433 495 N N -0.250 118.429 118.700 -0.034 0.000 2.166 495 N HA -0.142 4.598 4.740 0.000 0.000 0.186 495 N C 1.928 177.361 175.510 -0.128 0.000 1.019 495 N CA 0.929 53.952 53.050 -0.046 0.000 0.856 495 N CB -0.213 38.254 38.487 -0.033 0.000 0.993 495 N HN 0.126 nan 8.380 nan 0.000 0.426 496 R N 0.870 121.215 120.500 -0.259 0.000 2.092 496 R HA 0.116 4.457 4.340 0.000 0.000 0.231 496 R C 1.605 177.831 176.300 -0.123 0.000 1.119 496 R CA 0.792 56.742 56.100 -0.249 0.000 0.970 496 R CB -0.993 29.080 30.300 -0.377 0.000 0.864 496 R HN 0.206 nan 8.270 nan 0.000 0.440 497 A N -0.103 122.664 122.820 -0.087 0.000 2.239 497 A HA 0.206 4.526 4.320 0.000 0.000 0.209 497 A C 1.172 178.757 177.584 0.002 0.000 1.171 497 A CA 0.947 52.967 52.037 -0.027 0.000 0.768 497 A CB -0.427 18.568 19.000 -0.008 0.000 0.790 497 A HN 0.428 nan 8.150 nan 0.000 0.478 498 G N -1.721 107.069 108.800 -0.016 0.000 2.147 498 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 498 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 498 G C -0.031 174.859 174.900 -0.016 0.000 1.005 498 G CA 0.131 45.217 45.100 -0.023 0.000 0.713 498 G HN 0.763 nan 8.290 nan 0.000 0.515 499 F N 2.189 122.095 119.950 -0.073 0.000 2.467 499 F HA 0.377 4.904 4.527 -0.000 0.000 0.362 499 F C 1.443 177.185 175.800 -0.097 0.000 1.090 499 F CA -0.455 57.502 58.000 -0.072 0.000 1.202 499 F CB 0.370 39.326 39.000 -0.073 0.000 1.113 499 F HN 0.130 nan 8.300 nan 0.000 0.541 500 N N 3.855 121.805 118.700 -1.250 0.000 2.036 500 N HA -0.178 4.562 4.740 0.000 0.000 0.192 500 N C 1.493 176.615 175.510 -0.648 0.000 1.055 500 N CA 2.139 54.635 53.050 -0.925 0.000 0.897 500 N CB -0.994 36.902 38.487 -0.984 0.000 1.071 500 N HN 0.915 nan 8.380 nan 0.000 0.553 501 G N -1.443 106.884 108.800 -0.788 0.000 2.738 501 G HA2 -0.124 3.836 3.960 0.000 0.000 0.195 501 G HA3 -0.124 3.836 3.960 0.000 0.000 0.195 501 G C 0.153 174.802 174.900 -0.418 0.000 1.001 501 G CA 0.654 45.518 45.100 -0.394 0.000 0.759 501 G HN 0.324 nan 8.290 nan 0.000 0.494 502 E N -0.545 119.377 120.200 -0.464 0.000 3.010 502 E HA -0.199 4.151 4.350 0.000 0.000 0.383 502 E C 0.524 177.036 176.600 -0.146 0.000 1.454 502 E CA 1.983 58.216 56.400 -0.279 0.000 1.171 502 E CB -1.423 28.164 29.700 -0.187 0.000 1.619 502 E HN 1.263 nan 8.360 nan 0.000 0.517 503 E N 0.000 120.157 120.200 -0.071 0.000 2.725 503 E HA 0.000 4.350 4.350 0.000 0.000 0.291 503 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 503 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 503 E HN 0.000 nan 8.360 nan 0.000 0.440