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 2fel_1_J DATA FIRST_RESID 2 DATA SEQUENCE SLSPFEHPFL SGLFGDSEII ELFSAKADID AMIRFETALA QAEAEASIFA DATA SEQUENCE DDEAEAIVSG LSEFAADMSA LRHGVAKDGV VVPELIRQMR AAVAGQAADK DATA SEQUENCE VHFGATSQDV IDTSLMLRLK MAAEIIATRL GHLIDTLGDL ASRDGHKPLT DATA SEQUENCE GYTRMQAAIG ITVADRAAGW IAPLERHLLR LETFAQNGFA LQFGGAAGTL DATA SEQUENCE EKLGDNAGAV RADLAKRLGL ADRPQWHNQR DGIAEFANLL SLVTGTLGKF DATA SEQUENCE GQDIALMAEI GSEIRLSGXX XXXXXXXXXN PVNAETLVTL ARFNAVQISA DATA SEQUENCE LHQSLVQEQE RSGAGWMLEW LTLPQMVTAT GTSLLVAERL AAQIDRLGA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.020 0.000 1.055 2 S CA 0.000 58.124 58.200 -0.126 0.000 1.107 2 S CB 0.000 63.104 63.200 -0.160 0.000 0.593 3 L N 0.776 121.985 121.223 -0.023 0.000 2.217 3 L HA 0.200 4.534 4.340 -0.009 0.000 0.211 3 L C 1.352 178.195 176.870 -0.045 0.000 1.107 3 L CA 1.023 55.850 54.840 -0.021 0.000 0.783 3 L CB -0.249 41.802 42.059 -0.013 0.000 0.919 3 L HN 0.731 nan 8.230 nan 0.000 0.442 4 S N -0.933 114.745 115.700 -0.037 0.000 2.437 4 S HA 0.322 4.787 4.470 -0.009 0.000 0.305 4 S C -1.766 172.753 174.600 -0.135 0.000 1.109 4 S CA -1.565 56.576 58.200 -0.097 0.000 1.099 4 S CB 1.492 64.711 63.200 0.033 0.000 1.004 4 S HN -0.168 nan 8.310 nan 0.000 0.475 5 P HA -0.065 nan 4.420 nan 0.000 0.219 5 P C 0.796 177.970 177.300 -0.210 0.000 1.146 5 P CA 1.207 64.046 63.100 -0.434 0.000 0.808 5 P CB -0.026 31.088 31.700 -0.975 0.000 0.779 6 F N 0.023 119.900 119.950 -0.121 0.000 2.161 6 F HA -0.166 4.365 4.527 0.006 0.000 0.300 6 F C 1.770 177.592 175.800 0.036 0.000 1.089 6 F CA 1.159 59.163 58.000 0.005 0.000 1.282 6 F CB -0.564 38.410 39.000 -0.044 0.000 1.010 6 F HN 0.030 nan 8.300 nan 0.000 0.485 7 E N -2.069 118.241 120.200 0.184 0.000 2.538 7 E HA 0.007 4.351 4.350 -0.009 0.000 0.207 7 E C 0.237 176.866 176.600 0.049 0.000 1.002 7 E CA -0.182 56.281 56.400 0.105 0.000 0.952 7 E CB 0.084 29.825 29.700 0.068 0.000 1.031 7 E HN 0.251 nan 8.360 nan 0.000 0.476 8 H N 1.660 120.694 119.070 -0.060 0.000 2.764 8 H HA 0.044 4.593 4.556 -0.012 0.000 0.341 8 H C -1.753 173.486 175.328 -0.149 0.000 1.072 8 H CA -1.600 54.352 56.048 -0.161 0.000 1.444 8 H CB 1.364 30.980 29.762 -0.243 0.000 1.458 8 H HN -0.127 nan 8.280 nan 0.000 0.572 9 P HA -0.180 nan 4.420 nan 0.000 0.218 9 P C 0.580 177.934 177.300 0.089 0.000 1.146 9 P CA 1.538 64.553 63.100 -0.141 0.000 0.813 9 P CB -0.029 31.527 31.700 -0.240 0.000 0.778 10 F N -4.094 116.045 119.950 0.316 0.000 2.667 10 F HA 0.312 4.834 4.527 -0.009 0.000 0.288 10 F C 1.544 177.445 175.800 0.167 0.000 1.086 10 F CA -0.019 58.110 58.000 0.215 0.000 1.297 10 F CB -1.205 37.881 39.000 0.143 0.000 1.059 10 F HN -0.318 nan 8.300 nan 0.000 0.624 11 L N 1.394 122.761 121.223 0.241 0.000 2.478 11 L HA -0.009 4.325 4.340 -0.009 0.000 0.223 11 L C 2.293 179.284 176.870 0.202 0.000 1.140 11 L CA 1.021 55.938 54.840 0.129 0.000 0.842 11 L CB -0.691 41.241 42.059 -0.212 0.000 0.953 11 L HN 0.418 nan 8.230 nan 0.000 0.452 12 S N -0.519 115.296 115.700 0.192 0.000 2.555 12 S HA -0.060 4.405 4.470 -0.009 0.000 0.230 12 S C 2.001 176.681 174.600 0.134 0.000 0.978 12 S CA 0.596 58.905 58.200 0.181 0.000 0.934 12 S CB -0.471 62.818 63.200 0.149 0.000 0.766 12 S HN 0.433 nan 8.310 nan 0.000 0.533 13 G N 1.467 110.341 108.800 0.124 0.000 2.432 13 G HA2 -0.071 3.883 3.960 -0.009 0.000 0.219 13 G HA3 -0.071 3.883 3.960 -0.009 0.000 0.219 13 G C 1.268 176.174 174.900 0.010 0.000 1.135 13 G CA 1.065 46.208 45.100 0.071 0.000 0.767 13 G HN 0.529 nan 8.290 nan 0.000 0.550 14 L N -2.083 119.127 121.223 -0.021 0.000 2.362 14 L HA 0.523 4.857 4.340 -0.009 0.000 0.204 14 L C 1.693 178.376 176.870 -0.312 0.000 1.060 14 L CA 0.840 55.550 54.840 -0.217 0.000 0.827 14 L CB -0.046 41.801 42.059 -0.353 0.000 1.027 14 L HN 0.125 nan 8.230 nan 0.000 0.474 15 F N 0.095 120.049 119.950 0.006 0.000 2.695 15 F HA 0.429 4.946 4.527 -0.016 0.000 0.303 15 F C 1.535 177.449 175.800 0.190 0.000 1.091 15 F CA -0.050 57.979 58.000 0.047 0.000 1.300 15 F CB -0.188 38.715 39.000 -0.161 0.000 1.071 15 F HN 0.109 nan 8.300 nan 0.000 0.578 16 G N -0.178 108.769 108.800 0.245 0.000 2.606 16 G HA2 0.277 4.232 3.960 -0.009 0.000 0.252 16 G HA3 0.277 4.232 3.960 -0.009 0.000 0.252 16 G C -0.916 174.076 174.900 0.153 0.000 1.206 16 G CA 0.110 45.333 45.100 0.204 0.000 0.861 16 G HN 0.113 nan 8.290 nan 0.000 0.561 17 D N -0.734 119.737 120.400 0.119 0.000 3.117 17 D HA 0.039 4.674 4.640 -0.009 0.000 0.241 17 D C 1.546 177.884 176.300 0.064 0.000 1.385 17 D CA 0.105 54.149 54.000 0.074 0.000 0.855 17 D CB 0.105 40.938 40.800 0.056 0.000 1.498 17 D HN 0.280 nan 8.370 nan 0.000 0.584 18 S N 0.696 116.429 115.700 0.056 0.000 2.374 18 S HA -0.250 4.214 4.470 -0.009 0.000 0.227 18 S C 1.711 176.333 174.600 0.037 0.000 1.037 18 S CA 1.387 59.615 58.200 0.047 0.000 1.024 18 S CB -0.100 63.122 63.200 0.036 0.000 0.861 18 S HN 0.529 nan 8.310 nan 0.000 0.456 19 E N 0.740 120.957 120.200 0.028 0.000 2.058 19 E HA -0.155 4.189 4.350 -0.009 0.000 0.194 19 E C 1.974 178.586 176.600 0.019 0.000 0.997 19 E CA 1.563 57.972 56.400 0.015 0.000 0.801 19 E CB -0.126 29.580 29.700 0.009 0.000 0.746 19 E HN 0.497 nan 8.360 nan 0.000 0.450 20 I N 0.934 121.531 120.570 0.044 0.000 2.233 20 I HA -0.215 3.950 4.170 -0.009 0.000 0.243 20 I C 2.497 178.708 176.117 0.157 0.000 1.093 20 I CA 0.975 62.325 61.300 0.084 0.000 1.380 20 I CB -0.779 37.283 38.000 0.103 0.000 1.067 20 I HN 0.266 nan 8.210 nan 0.000 0.413 21 I N 1.031 121.688 120.570 0.145 0.000 2.208 21 I HA -0.318 3.846 4.170 -0.009 0.000 0.245 21 I C 2.512 178.722 176.117 0.155 0.000 1.097 21 I CA 1.491 62.904 61.300 0.189 0.000 1.363 21 I CB -0.343 37.722 38.000 0.109 0.000 1.051 21 I HN 0.236 nan 8.210 nan 0.000 0.413 22 E N 1.331 121.570 120.200 0.065 0.000 2.171 22 E HA -0.242 4.102 4.350 -0.009 0.000 0.197 22 E C 1.906 178.476 176.600 -0.050 0.000 0.997 22 E CA 1.463 57.870 56.400 0.013 0.000 0.810 22 E CB -0.215 29.483 29.700 -0.003 0.000 0.738 22 E HN 0.242 nan 8.360 nan 0.000 0.467 23 L N -0.250 120.894 121.223 -0.131 0.000 2.362 23 L HA -0.022 4.313 4.340 -0.009 0.000 0.219 23 L C 1.017 177.560 176.870 -0.545 0.000 1.134 23 L CA 1.316 55.938 54.840 -0.364 0.000 0.807 23 L CB -0.673 41.067 42.059 -0.531 0.000 0.927 23 L HN 0.214 nan 8.230 nan 0.000 0.447 24 F N -1.516 118.420 119.950 -0.023 0.000 2.708 24 F HA 0.224 4.747 4.527 -0.007 0.000 0.300 24 F C 1.395 177.173 175.800 -0.036 0.000 1.118 24 F CA -0.612 57.371 58.000 -0.029 0.000 1.307 24 F CB -0.440 38.547 39.000 -0.022 0.000 0.986 24 F HN -0.075 nan 8.300 nan 0.000 0.522 25 S N 0.047 115.786 115.700 0.065 0.000 2.632 25 S HA 0.569 5.033 4.470 -0.009 0.000 0.267 25 S C 1.490 176.091 174.600 0.001 0.000 1.276 25 S CA -0.190 58.029 58.200 0.032 0.000 0.998 25 S CB 1.675 64.880 63.200 0.008 0.000 0.953 25 S HN 0.193 nan 8.310 nan 0.000 0.547 26 A N 1.582 124.396 122.820 -0.011 0.000 1.933 26 A HA -0.103 4.211 4.320 -0.009 0.000 0.218 26 A C 2.149 179.717 177.584 -0.028 0.000 1.175 26 A CA 1.857 53.877 52.037 -0.029 0.000 0.628 26 A CB -0.952 18.027 19.000 -0.035 0.000 0.814 26 A HN 0.990 nan 8.150 nan 0.000 0.444 27 K N -0.211 120.174 120.400 -0.026 0.000 2.057 27 K HA -0.047 4.267 4.320 -0.009 0.000 0.207 27 K C 2.082 178.668 176.600 -0.025 0.000 1.049 27 K CA 1.326 57.597 56.287 -0.026 0.000 0.931 27 K CB -0.369 32.114 32.500 -0.029 0.000 0.714 27 K HN 0.320 nan 8.250 nan 0.000 0.440 28 A N 1.300 124.098 122.820 -0.036 0.000 1.902 28 A HA -0.206 4.109 4.320 -0.009 0.000 0.217 28 A C 1.953 179.506 177.584 -0.052 0.000 1.181 28 A CA 1.973 53.977 52.037 -0.054 0.000 0.623 28 A CB -0.782 18.164 19.000 -0.090 0.000 0.818 28 A HN 0.559 nan 8.150 nan 0.000 0.443 29 D N 0.165 120.537 120.400 -0.047 0.000 2.084 29 D HA -0.136 4.499 4.640 -0.009 0.000 0.194 29 D C 1.796 178.087 176.300 -0.016 0.000 0.990 29 D CA 1.499 55.472 54.000 -0.043 0.000 0.826 29 D CB -0.326 40.440 40.800 -0.056 0.000 0.971 29 D HN 0.443 nan 8.370 nan 0.000 0.453 30 I N 0.830 121.399 120.570 -0.002 0.000 2.151 30 I HA -0.276 3.888 4.170 -0.009 0.000 0.243 30 I C 2.045 178.201 176.117 0.065 0.000 1.080 30 I CA 1.338 62.663 61.300 0.042 0.000 1.339 30 I CB -0.238 37.792 38.000 0.049 0.000 1.039 30 I HN 0.031 nan 8.210 nan 0.000 0.409 31 D N 0.872 121.296 120.400 0.039 0.000 2.104 31 D HA -0.183 4.452 4.640 -0.009 0.000 0.194 31 D C 2.225 178.553 176.300 0.046 0.000 0.994 31 D CA 1.747 55.773 54.000 0.043 0.000 0.830 31 D CB -0.150 40.658 40.800 0.013 0.000 0.959 31 D HN 0.395 nan 8.370 nan 0.000 0.452 32 A N 0.350 123.186 122.820 0.027 0.000 2.015 32 A HA -0.098 4.217 4.320 -0.009 0.000 0.219 32 A C 2.244 179.879 177.584 0.085 0.000 1.163 32 A CA 0.940 53.001 52.037 0.040 0.000 0.646 32 A CB -0.384 18.621 19.000 0.008 0.000 0.806 32 A HN 0.161 nan 8.150 nan 0.000 0.448 33 M N -0.875 118.772 119.600 0.078 0.000 2.200 33 M HA 0.002 4.476 4.480 -0.009 0.000 0.265 33 M C 1.990 178.383 176.300 0.154 0.000 1.066 33 M CA 1.198 56.563 55.300 0.109 0.000 1.127 33 M CB -0.422 32.211 32.600 0.055 0.000 1.379 33 M HN 0.378 nan 8.290 nan 0.000 0.420 34 I N -0.215 120.426 120.570 0.119 0.000 2.226 34 I HA -0.311 3.854 4.170 -0.009 0.000 0.245 34 I C 2.625 178.795 176.117 0.088 0.000 1.100 34 I CA 1.302 62.662 61.300 0.099 0.000 1.374 34 I CB -0.413 37.664 38.000 0.129 0.000 1.057 34 I HN 0.287 nan 8.210 nan 0.000 0.413 35 R N 0.112 120.668 120.500 0.093 0.000 2.073 35 R HA -0.199 4.135 4.340 -0.009 0.000 0.234 35 R C 2.394 178.741 176.300 0.078 0.000 1.134 35 R CA 1.796 57.938 56.100 0.070 0.000 0.952 35 R CB -0.682 29.655 30.300 0.061 0.000 0.850 35 R HN 0.270 nan 8.270 nan 0.000 0.433 36 F N 2.560 122.515 119.950 0.007 0.000 2.091 36 F HA -0.258 4.262 4.527 -0.011 0.000 0.299 36 F C 2.227 178.029 175.800 0.003 0.000 1.103 36 F CA 1.694 59.695 58.000 0.002 0.000 1.228 36 F CB -0.019 39.000 39.000 0.031 0.000 0.984 36 F HN -0.055 nan 8.300 nan 0.000 0.477 37 E N -0.189 120.070 120.200 0.098 0.000 2.106 37 E HA -0.136 4.209 4.350 -0.009 0.000 0.192 37 E C 2.284 178.839 176.600 -0.076 0.000 0.984 37 E CA 1.742 58.148 56.400 0.011 0.000 0.806 37 E CB -0.847 28.916 29.700 0.106 0.000 0.750 37 E HN 0.429 nan 8.360 nan 0.000 0.458 38 T N 1.299 115.824 114.554 -0.048 0.000 2.737 38 T HA -0.084 4.260 4.350 -0.009 0.000 0.265 38 T C 1.961 176.614 174.700 -0.078 0.000 1.038 38 T CA 1.526 63.601 62.100 -0.042 0.000 1.144 38 T CB -0.206 68.653 68.868 -0.015 0.000 0.866 38 T HN 0.261 nan 8.240 nan 0.000 0.434 39 A N 1.068 123.812 122.820 -0.126 0.000 2.015 39 A HA 0.044 4.358 4.320 -0.009 0.000 0.219 39 A C 2.208 179.642 177.584 -0.250 0.000 1.163 39 A CA 0.999 52.938 52.037 -0.163 0.000 0.646 39 A CB -0.662 18.242 19.000 -0.159 0.000 0.806 39 A HN 0.408 nan 8.150 nan 0.000 0.448 40 L N -0.309 120.691 121.223 -0.372 0.000 2.056 40 L HA -0.000 4.334 4.340 -0.009 0.000 0.207 40 L C 2.569 179.352 176.870 -0.144 0.000 1.078 40 L CA 2.192 56.779 54.840 -0.422 0.000 0.749 40 L CB -0.731 40.994 42.059 -0.558 0.000 0.901 40 L HN 0.292 nan 8.230 nan 0.000 0.433 41 A N -1.217 121.591 122.820 -0.020 0.000 1.969 41 A HA -0.204 4.110 4.320 -0.009 0.000 0.218 41 A C 2.190 179.830 177.584 0.093 0.000 1.169 41 A CA 1.663 53.811 52.037 0.185 0.000 0.635 41 A CB -0.464 18.644 19.000 0.180 0.000 0.810 41 A HN 0.660 nan 8.150 nan 0.000 0.445 42 Q N -0.784 119.010 119.800 -0.011 0.000 2.096 42 Q HA 0.051 4.385 4.340 -0.009 0.000 0.197 42 Q C 2.401 178.347 176.000 -0.089 0.000 0.964 42 Q CA 1.113 56.895 55.803 -0.035 0.000 0.838 42 Q CB -0.317 28.397 28.738 -0.040 0.000 0.906 42 Q HN 0.653 nan 8.270 nan 0.000 0.444 43 A N 1.200 123.947 122.820 -0.121 0.000 1.933 43 A HA -0.221 4.093 4.320 -0.009 0.000 0.218 43 A C 1.759 179.247 177.584 -0.160 0.000 1.175 43 A CA 1.425 53.380 52.037 -0.136 0.000 0.628 43 A CB -0.305 18.593 19.000 -0.170 0.000 0.814 43 A HN 0.307 nan 8.150 nan 0.000 0.444 44 E N -0.526 119.546 120.200 -0.214 0.000 2.152 44 E HA -0.002 4.342 4.350 -0.009 0.000 0.192 44 E C 2.173 178.427 176.600 -0.576 0.000 0.983 44 E CA 0.710 56.899 56.400 -0.352 0.000 0.818 44 E CB -0.171 29.305 29.700 -0.373 0.000 0.758 44 E HN 0.622 nan 8.360 nan 0.000 0.467 45 A N 1.065 123.571 122.820 -0.523 0.000 2.016 45 A HA -0.143 4.172 4.320 -0.009 0.000 0.217 45 A C 1.970 179.437 177.584 -0.195 0.000 1.162 45 A CA 1.060 52.870 52.037 -0.380 0.000 0.662 45 A CB -0.130 18.785 19.000 -0.142 0.000 0.812 45 A HN 0.055 nan 8.150 nan 0.000 0.450 46 E N 0.529 120.637 120.200 -0.153 0.000 2.150 46 E HA -0.006 4.338 4.350 -0.009 0.000 0.193 46 E C 1.544 178.091 176.600 -0.090 0.000 0.985 46 E CA 1.285 57.627 56.400 -0.096 0.000 0.814 46 E CB -0.306 29.348 29.700 -0.078 0.000 0.752 46 E HN 0.456 nan 8.360 nan 0.000 0.466 47 A N -0.751 122.001 122.820 -0.113 0.000 2.337 47 A HA 0.304 4.618 4.320 -0.009 0.000 0.227 47 A C 0.710 178.237 177.584 -0.094 0.000 1.259 47 A CA 0.636 52.623 52.037 -0.083 0.000 0.870 47 A CB -0.189 18.773 19.000 -0.063 0.000 0.927 47 A HN 0.080 nan 8.150 nan 0.000 0.497 48 S N -1.678 113.947 115.700 -0.125 0.000 3.476 48 S HA -0.192 4.273 4.470 -0.009 0.000 0.309 48 S C 0.931 175.458 174.600 -0.121 0.000 1.222 48 S CA 0.988 59.124 58.200 -0.106 0.000 0.922 48 S CB -2.089 61.078 63.200 -0.055 0.000 1.023 48 S HN 0.640 nan 8.310 nan 0.000 0.591 49 I N -0.025 120.416 120.570 -0.215 0.000 2.353 49 I HA 0.016 4.181 4.170 -0.009 0.000 0.248 49 I C 0.915 176.939 176.117 -0.156 0.000 1.119 49 I CA 1.413 62.599 61.300 -0.190 0.000 1.417 49 I CB 0.070 37.959 38.000 -0.185 0.000 1.078 49 I HN 0.560 nan 8.210 nan 0.000 0.421 50 F N -1.476 118.437 119.950 -0.061 0.000 2.692 50 F HA 0.799 5.320 4.527 -0.010 0.000 0.320 50 F C -0.110 175.661 175.800 -0.048 0.000 1.123 50 F CA -1.738 56.217 58.000 -0.075 0.000 0.961 50 F CB 0.424 39.357 39.000 -0.111 0.000 1.383 50 F HN -0.340 nan 8.300 nan 0.000 0.483 51 A N 0.680 123.658 122.820 0.263 0.000 2.386 51 A HA 0.245 4.559 4.320 -0.009 0.000 0.248 51 A C 0.720 178.406 177.584 0.169 0.000 1.082 51 A CA -0.149 51.971 52.037 0.138 0.000 0.789 51 A CB -0.129 18.919 19.000 0.080 0.000 1.025 51 A HN 0.835 nan 8.150 nan 0.000 0.490 52 D N 0.817 121.267 120.400 0.085 0.000 2.182 52 D HA -0.169 4.465 4.640 -0.009 0.000 0.201 52 D C 1.296 177.638 176.300 0.071 0.000 0.986 52 D CA 2.013 56.056 54.000 0.071 0.000 0.847 52 D CB -0.213 40.605 40.800 0.030 0.000 0.942 52 D HN 0.806 nan 8.370 nan 0.000 0.467 53 D N 0.361 120.792 120.400 0.052 0.000 2.183 53 D HA -0.129 4.505 4.640 -0.009 0.000 0.203 53 D C 1.824 178.134 176.300 0.017 0.000 0.969 53 D CA 0.706 54.723 54.000 0.028 0.000 0.842 53 D CB -0.495 40.313 40.800 0.013 0.000 0.957 53 D HN 0.102 nan 8.370 nan 0.000 0.484 54 E N 0.492 120.706 120.200 0.022 0.000 2.051 54 E HA -0.090 4.254 4.350 -0.009 0.000 0.192 54 E C 2.153 178.719 176.600 -0.056 0.000 0.991 54 E CA 1.560 57.921 56.400 -0.065 0.000 0.799 54 E CB -0.380 29.237 29.700 -0.139 0.000 0.748 54 E HN 0.338 nan 8.360 nan 0.000 0.449 55 A N 0.880 123.773 122.820 0.123 0.000 1.902 55 A HA -0.252 4.062 4.320 -0.009 0.000 0.217 55 A C 2.065 179.693 177.584 0.073 0.000 1.181 55 A CA 1.925 54.078 52.037 0.193 0.000 0.623 55 A CB -0.748 18.438 19.000 0.309 0.000 0.818 55 A HN 0.462 nan 8.150 nan 0.000 0.443 56 E N -0.031 120.198 120.200 0.048 0.000 2.208 56 E HA 0.091 4.435 4.350 -0.009 0.000 0.193 56 E C 1.792 178.395 176.600 0.006 0.000 0.988 56 E CA 1.055 57.469 56.400 0.023 0.000 0.828 56 E CB -0.326 29.386 29.700 0.019 0.000 0.763 56 E HN 0.429 nan 8.360 nan 0.000 0.478 57 A N 1.396 124.212 122.820 -0.008 0.000 1.930 57 A HA -0.059 4.256 4.320 -0.009 0.000 0.217 57 A C 2.228 179.796 177.584 -0.028 0.000 1.175 57 A CA 1.233 53.257 52.037 -0.022 0.000 0.627 57 A CB -0.572 18.404 19.000 -0.039 0.000 0.815 57 A HN 0.345 nan 8.150 nan 0.000 0.443 58 I N -0.374 120.174 120.570 -0.037 0.000 2.179 58 I HA -0.215 3.950 4.170 -0.009 0.000 0.242 58 I C 2.336 178.441 176.117 -0.019 0.000 1.088 58 I CA 1.182 62.459 61.300 -0.040 0.000 1.357 58 I CB -0.374 37.601 38.000 -0.043 0.000 1.051 58 I HN 0.151 nan 8.210 nan 0.000 0.409 59 V N 0.701 120.614 119.914 -0.002 0.000 2.295 59 V HA -0.274 3.840 4.120 -0.009 0.000 0.246 59 V C 2.652 178.752 176.094 0.009 0.000 1.049 59 V CA 2.304 64.607 62.300 0.004 0.000 1.024 59 V CB -0.801 31.027 31.823 0.009 0.000 0.648 59 V HN 0.609 nan 8.190 nan 0.000 0.447 60 S N 0.737 116.442 115.700 0.008 0.000 2.428 60 S HA -0.026 4.439 4.470 -0.009 0.000 0.230 60 S C 2.032 176.644 174.600 0.021 0.000 1.014 60 S CA 1.262 59.470 58.200 0.014 0.000 0.957 60 S CB -0.410 62.796 63.200 0.010 0.000 0.784 60 S HN 0.530 nan 8.310 nan 0.000 0.499 61 G N 1.536 110.343 108.800 0.012 0.000 2.408 61 G HA2 0.073 4.027 3.960 -0.009 0.000 0.217 61 G HA3 0.073 4.027 3.960 -0.009 0.000 0.217 61 G C 1.380 176.307 174.900 0.046 0.000 1.150 61 G CA 0.635 45.748 45.100 0.020 0.000 0.776 61 G HN 0.530 nan 8.290 nan 0.000 0.542 62 L N 0.790 122.028 121.223 0.025 0.000 2.558 62 L HA 0.127 4.461 4.340 -0.009 0.000 0.225 62 L C 2.683 179.616 176.870 0.105 0.000 1.128 62 L CA 0.021 54.889 54.840 0.047 0.000 0.868 62 L CB 0.170 42.215 42.059 -0.024 0.000 1.006 62 L HN 0.142 nan 8.230 nan 0.000 0.454 63 S N 0.447 116.191 115.700 0.074 0.000 2.406 63 S HA -0.120 4.344 4.470 -0.009 0.000 0.228 63 S C 1.348 175.993 174.600 0.076 0.000 1.020 63 S CA 1.107 59.345 58.200 0.063 0.000 0.965 63 S CB -0.047 63.176 63.200 0.039 0.000 0.798 63 S HN 0.583 nan 8.310 nan 0.000 0.488 64 E N -0.033 120.223 120.200 0.093 0.000 2.569 64 E HA 0.173 4.517 4.350 -0.009 0.000 0.205 64 E C -0.484 176.182 176.600 0.110 0.000 1.006 64 E CA -0.486 55.959 56.400 0.076 0.000 0.985 64 E CB -0.096 29.635 29.700 0.052 0.000 1.060 64 E HN 0.378 nan 8.360 nan 0.000 0.460 65 F N 2.832 122.783 119.950 0.001 0.000 2.413 65 F HA 0.466 4.986 4.527 -0.011 0.000 0.359 65 F C -0.321 175.478 175.800 -0.001 0.000 1.122 65 F CA -0.902 57.099 58.000 0.001 0.000 1.160 65 F CB 0.689 39.691 39.000 0.004 0.000 1.146 65 F HN 0.036 nan 8.300 nan 0.000 0.514 66 A N 5.458 127.915 122.820 -0.604 0.000 2.317 66 A HA 0.818 5.133 4.320 -0.009 0.000 0.327 66 A C -0.556 176.416 177.584 -1.020 0.000 1.178 66 A CA -0.349 51.313 52.037 -0.625 0.000 0.817 66 A CB 0.509 19.333 19.000 -0.294 0.000 1.189 66 A HN 1.080 nan 8.150 nan 0.000 0.489 67 A N 1.661 124.006 122.820 -0.792 0.000 2.340 67 A HA 0.495 4.809 4.320 -0.009 0.000 0.268 67 A C -0.001 177.440 177.584 -0.238 0.000 1.100 67 A CA -0.371 51.346 52.037 -0.534 0.000 0.803 67 A CB 0.241 19.158 19.000 -0.138 0.000 1.043 67 A HN 0.783 nan 8.150 nan 0.000 0.488 68 D N 2.439 122.770 120.400 -0.115 0.000 2.374 68 D HA 0.154 4.789 4.640 -0.009 0.000 0.240 68 D C 0.864 177.150 176.300 -0.022 0.000 1.229 68 D CA -0.190 53.780 54.000 -0.050 0.000 0.895 68 D CB 0.621 41.420 40.800 -0.002 0.000 1.046 68 D HN 0.462 nan 8.370 nan 0.000 0.498 69 M N 2.782 122.358 119.600 -0.039 0.000 2.229 69 M HA -0.145 4.329 4.480 -0.009 0.000 0.264 69 M C 1.784 178.062 176.300 -0.036 0.000 1.063 69 M CA 1.312 56.590 55.300 -0.037 0.000 1.114 69 M CB 0.018 32.590 32.600 -0.047 0.000 1.387 69 M HN 0.201 nan 8.290 nan 0.000 0.420 70 S N 0.287 115.973 115.700 -0.023 0.000 2.355 70 S HA -0.055 4.410 4.470 -0.009 0.000 0.222 70 S C 2.050 176.658 174.600 0.014 0.000 1.031 70 S CA 1.275 59.460 58.200 -0.026 0.000 0.993 70 S CB -0.775 62.440 63.200 0.026 0.000 0.859 70 S HN 0.668 nan 8.310 nan 0.000 0.453 71 A N 1.486 124.359 122.820 0.088 0.000 1.972 71 A HA 0.019 4.333 4.320 -0.009 0.000 0.219 71 A C 2.093 179.731 177.584 0.090 0.000 1.169 71 A CA 1.008 53.129 52.037 0.141 0.000 0.635 71 A CB -0.726 18.334 19.000 0.099 0.000 0.810 71 A HN 0.444 nan 8.150 nan 0.000 0.446 72 L N -1.279 119.965 121.223 0.035 0.000 2.046 72 L HA -0.191 4.143 4.340 -0.009 0.000 0.208 72 L C 2.822 179.683 176.870 -0.014 0.000 1.077 72 L CA 1.814 56.663 54.840 0.016 0.000 0.747 72 L CB -0.494 41.566 42.059 0.001 0.000 0.896 72 L HN 0.453 nan 8.230 nan 0.000 0.432 73 R N -0.983 119.474 120.500 -0.072 0.000 2.075 73 R HA -0.156 4.178 4.340 -0.009 0.000 0.232 73 R C 2.459 178.682 176.300 -0.129 0.000 1.126 73 R CA 1.105 57.126 56.100 -0.132 0.000 0.963 73 R CB -0.110 30.059 30.300 -0.219 0.000 0.858 73 R HN 0.405 nan 8.270 nan 0.000 0.435 74 H N -0.936 118.136 119.070 0.004 0.000 2.387 74 H HA -0.053 4.498 4.556 -0.008 0.000 0.299 74 H C 1.968 177.303 175.328 0.011 0.000 1.090 74 H CA 1.471 57.523 56.048 0.007 0.000 1.332 74 H CB -0.507 29.259 29.762 0.007 0.000 1.386 74 H HN 0.439 nan 8.280 nan 0.000 0.516 75 G N 0.587 109.459 108.800 0.120 0.000 2.440 75 G HA2 -0.237 3.717 3.960 -0.009 0.000 0.218 75 G HA3 -0.237 3.717 3.960 -0.009 0.000 0.218 75 G C 1.903 176.836 174.900 0.054 0.000 1.154 75 G CA 1.561 46.705 45.100 0.073 0.000 0.767 75 G HN 0.456 nan 8.290 nan 0.000 0.552 76 V N -0.044 119.892 119.914 0.036 0.000 2.871 76 V HA 0.334 4.448 4.120 -0.009 0.000 0.256 76 V C 2.795 178.914 176.094 0.043 0.000 1.082 76 V CA 1.748 64.070 62.300 0.036 0.000 1.105 76 V CB -0.315 31.519 31.823 0.019 0.000 0.713 76 V HN 0.408 nan 8.190 nan 0.000 0.473 77 A N 0.469 123.316 122.820 0.045 0.000 1.898 77 A HA -0.166 4.149 4.320 -0.009 0.000 0.216 77 A C 2.367 179.986 177.584 0.059 0.000 1.181 77 A CA 2.139 54.209 52.037 0.055 0.000 0.620 77 A CB -0.541 18.508 19.000 0.081 0.000 0.819 77 A HN 0.661 nan 8.150 nan 0.000 0.442 78 K N -0.814 119.625 120.400 0.065 0.000 2.005 78 K HA -0.114 4.201 4.320 -0.009 0.000 0.206 78 K C 1.002 177.631 176.600 0.047 0.000 1.044 78 K CA 1.505 57.824 56.287 0.053 0.000 0.942 78 K CB -0.114 32.417 32.500 0.052 0.000 0.727 78 K HN 0.350 nan 8.250 nan 0.000 0.439 79 D N -1.360 119.071 120.400 0.051 0.000 2.327 79 D HA 0.062 4.696 4.640 -0.009 0.000 0.205 79 D C 1.073 177.411 176.300 0.063 0.000 0.989 79 D CA 1.126 55.158 54.000 0.053 0.000 0.873 79 D CB 0.871 41.703 40.800 0.054 0.000 0.955 79 D HN 0.596 nan 8.370 nan 0.000 0.515 80 G N 0.448 109.287 108.800 0.065 0.000 2.195 80 G HA2 -0.223 3.731 3.960 -0.009 0.000 0.246 80 G HA3 -0.223 3.731 3.960 -0.009 0.000 0.246 80 G C 0.139 175.109 174.900 0.117 0.000 0.984 80 G CA 0.305 45.452 45.100 0.078 0.000 0.633 80 G HN 0.381 nan 8.290 nan 0.000 0.525 81 V N -0.813 119.164 119.914 0.105 0.000 3.120 81 V HA 0.614 4.728 4.120 -0.009 0.000 0.303 81 V C 0.941 177.063 176.094 0.048 0.000 1.238 81 V CA 0.225 62.595 62.300 0.116 0.000 1.008 81 V CB 1.935 33.868 31.823 0.183 0.000 1.064 81 V HN 0.603 nan 8.190 nan 0.000 0.434 82 V N 4.011 123.923 119.914 -0.003 0.000 2.788 82 V HA -0.024 4.090 4.120 -0.009 0.000 0.251 82 V C 2.008 178.092 176.094 -0.015 0.000 1.068 82 V CA 2.606 64.892 62.300 -0.024 0.000 1.090 82 V CB 1.117 32.898 31.823 -0.071 0.000 0.710 82 V HN 0.941 nan 8.190 nan 0.000 0.467 83 V N 0.962 120.866 119.914 -0.016 0.000 2.358 83 V HA -0.002 4.112 4.120 -0.009 0.000 0.246 83 V C 0.189 176.231 176.094 -0.086 0.000 1.047 83 V CA 2.168 64.428 62.300 -0.065 0.000 1.035 83 V CB -1.584 30.183 31.823 -0.093 0.000 0.658 83 V HN 0.513 nan 8.190 nan 0.000 0.452 84 P HA -0.190 nan 4.420 nan 0.000 0.215 84 P C 1.676 178.970 177.300 -0.009 0.000 1.157 84 P CA 2.232 65.324 63.100 -0.014 0.000 0.874 84 P CB -0.040 31.675 31.700 0.025 0.000 0.790 85 E N -0.414 119.791 120.200 0.009 0.000 2.072 85 E HA -0.158 4.186 4.350 -0.009 0.000 0.191 85 E C 1.839 178.456 176.600 0.028 0.000 0.985 85 E CA 0.795 57.210 56.400 0.026 0.000 0.801 85 E CB -1.304 28.422 29.700 0.043 0.000 0.750 85 E HN 0.007 nan 8.360 nan 0.000 0.452 86 L N 0.299 121.530 121.223 0.014 0.000 1.990 86 L HA -0.177 4.158 4.340 -0.009 0.000 0.213 86 L C 2.099 178.945 176.870 -0.040 0.000 1.072 86 L CA 1.716 56.572 54.840 0.026 0.000 0.755 86 L CB -0.624 41.437 42.059 0.004 0.000 0.889 86 L HN 0.217 nan 8.230 nan 0.000 0.432 87 I N -0.214 120.297 120.570 -0.099 0.000 2.208 87 I HA -0.292 3.872 4.170 -0.009 0.000 0.245 87 I C 2.728 178.804 176.117 -0.069 0.000 1.097 87 I CA 1.411 62.636 61.300 -0.125 0.000 1.363 87 I CB -1.438 36.453 38.000 -0.182 0.000 1.051 87 I HN 0.464 nan 8.210 nan 0.000 0.413 88 R N 0.784 121.269 120.500 -0.026 0.000 2.091 88 R HA -0.210 4.124 4.340 -0.009 0.000 0.238 88 R C 2.199 178.508 176.300 0.014 0.000 1.136 88 R CA 1.623 57.724 56.100 0.002 0.000 0.959 88 R CB -0.079 30.233 30.300 0.021 0.000 0.856 88 R HN 0.513 nan 8.270 nan 0.000 0.437 89 Q N -0.505 119.322 119.800 0.045 0.000 2.119 89 Q HA -0.119 4.216 4.340 -0.009 0.000 0.201 89 Q C 2.211 178.221 176.000 0.017 0.000 0.972 89 Q CA 1.651 57.538 55.803 0.139 0.000 0.847 89 Q CB -0.011 28.919 28.738 0.321 0.000 0.903 89 Q HN 0.396 nan 8.270 nan 0.000 0.433 90 M N -0.119 119.322 119.600 -0.264 0.000 2.175 90 M HA -0.129 4.346 4.480 -0.009 0.000 0.264 90 M C 2.005 178.174 176.300 -0.218 0.000 1.063 90 M CA 1.398 56.399 55.300 -0.498 0.000 1.119 90 M CB -0.145 32.160 32.600 -0.492 0.000 1.377 90 M HN 0.100 nan 8.290 nan 0.000 0.415 91 R N 0.247 120.680 120.500 -0.112 0.000 2.115 91 R HA -0.027 4.308 4.340 -0.009 0.000 0.230 91 R C 2.264 178.545 176.300 -0.032 0.000 1.111 91 R CA 1.304 57.368 56.100 -0.060 0.000 0.976 91 R CB -0.480 29.801 30.300 -0.031 0.000 0.870 91 R HN 0.345 nan 8.270 nan 0.000 0.445 92 A N 1.226 124.042 122.820 -0.006 0.000 2.014 92 A HA 0.017 4.332 4.320 -0.009 0.000 0.218 92 A C 2.221 179.831 177.584 0.043 0.000 1.163 92 A CA 1.356 53.410 52.037 0.028 0.000 0.652 92 A CB -0.265 18.769 19.000 0.057 0.000 0.808 92 A HN 0.352 nan 8.150 nan 0.000 0.449 93 A N -0.845 122.004 122.820 0.047 0.000 2.167 93 A HA 0.388 4.703 4.320 -0.009 0.000 0.214 93 A C 0.643 178.239 177.584 0.020 0.000 1.151 93 A CA 0.519 52.602 52.037 0.076 0.000 0.735 93 A CB -0.163 18.933 19.000 0.159 0.000 0.802 93 A HN 0.260 nan 8.150 nan 0.000 0.467 94 V N 0.944 120.847 119.914 -0.018 0.000 2.347 94 V HA 0.524 4.638 4.120 -0.009 0.000 0.280 94 V C 0.515 176.592 176.094 -0.029 0.000 1.021 94 V CA -0.686 61.594 62.300 -0.033 0.000 0.847 94 V CB 0.886 32.671 31.823 -0.063 0.000 0.990 94 V HN 0.421 nan 8.190 nan 0.000 0.444 95 A N 4.769 127.575 122.820 -0.023 0.000 2.484 95 A HA 0.621 4.935 4.320 -0.009 0.000 0.268 95 A C 1.126 178.689 177.584 -0.034 0.000 1.114 95 A CA 0.915 52.939 52.037 -0.021 0.000 0.780 95 A CB -0.763 18.229 19.000 -0.014 0.000 1.061 95 A HN 1.987 nan 8.150 nan 0.000 0.505 96 G N 1.627 110.407 108.800 -0.032 0.000 2.499 96 G HA2 -0.269 3.685 3.960 -0.009 0.000 0.232 96 G HA3 -0.269 3.685 3.960 -0.009 0.000 0.232 96 G C 0.757 175.625 174.900 -0.053 0.000 1.251 96 G CA 0.503 45.580 45.100 -0.038 0.000 0.917 96 G HN 0.898 nan 8.290 nan 0.000 0.580 97 Q N 0.177 119.939 119.800 -0.063 0.000 2.436 97 Q HA 0.295 4.629 4.340 -0.009 0.000 0.209 97 Q C 2.826 178.750 176.000 -0.127 0.000 0.965 97 Q CA 1.761 57.515 55.803 -0.081 0.000 0.910 97 Q CB -0.374 28.319 28.738 -0.074 0.000 0.980 97 Q HN 1.074 nan 8.270 nan 0.000 0.491 98 A N 0.030 122.769 122.820 -0.136 0.000 2.121 98 A HA -0.015 4.299 4.320 -0.009 0.000 0.218 98 A C 2.104 179.581 177.584 -0.178 0.000 1.154 98 A CA 1.125 53.043 52.037 -0.198 0.000 0.679 98 A CB -0.462 18.442 19.000 -0.159 0.000 0.795 98 A HN 0.477 nan 8.150 nan 0.000 0.458 99 A N 0.490 123.241 122.820 -0.115 0.000 1.930 99 A HA -0.153 4.162 4.320 -0.009 0.000 0.217 99 A C 1.596 179.134 177.584 -0.076 0.000 1.175 99 A CA 1.648 53.635 52.037 -0.084 0.000 0.627 99 A CB -0.443 18.524 19.000 -0.055 0.000 0.815 99 A HN 0.453 nan 8.150 nan 0.000 0.443 100 D N 0.084 120.431 120.400 -0.088 0.000 2.263 100 D HA -0.101 4.533 4.640 -0.009 0.000 0.208 100 D C 1.413 177.668 176.300 -0.075 0.000 0.971 100 D CA 0.927 54.888 54.000 -0.065 0.000 0.867 100 D CB -0.086 40.668 40.800 -0.077 0.000 0.929 100 D HN 0.295 nan 8.370 nan 0.000 0.492 101 K N 0.635 120.927 120.400 -0.181 0.000 2.361 101 K HA 0.065 4.379 4.320 -0.009 0.000 0.196 101 K C 0.963 177.541 176.600 -0.037 0.000 1.039 101 K CA -0.091 56.040 56.287 -0.260 0.000 1.001 101 K CB -0.160 31.857 32.500 -0.805 0.000 0.795 101 K HN 0.186 nan 8.250 nan 0.000 0.495 102 V N 0.918 120.827 119.914 -0.008 0.000 2.637 102 V HA 0.094 4.208 4.120 -0.009 0.000 0.296 102 V C 0.617 176.853 176.094 0.235 0.000 1.046 102 V CA 0.213 62.562 62.300 0.082 0.000 1.066 102 V CB 0.398 32.228 31.823 0.011 0.000 0.968 102 V HN 0.742 nan 8.190 nan 0.000 0.483 103 H N 2.478 121.638 119.070 0.151 0.000 3.642 103 H HA -0.228 4.322 4.556 -0.010 0.000 0.185 103 H C -0.165 175.317 175.328 0.256 0.000 0.992 103 H CA 0.948 57.119 56.048 0.205 0.000 1.216 103 H CB -2.050 27.806 29.762 0.157 0.000 1.055 103 H HN 0.919 nan 8.280 nan 0.000 0.351 104 F N 1.155 121.176 119.950 0.119 0.000 2.612 104 F HA 0.286 4.807 4.527 -0.010 0.000 0.389 104 F C 1.740 177.600 175.800 0.099 0.000 1.055 104 F CA 2.170 60.233 58.000 0.105 0.000 1.232 104 F CB 0.129 39.238 39.000 0.181 0.000 1.044 104 F HN 0.448 nan 8.300 nan 0.000 0.560 105 G N 3.498 111.870 108.800 -0.714 0.000 2.234 105 G HA2 -0.212 3.743 3.960 -0.009 0.000 0.260 105 G HA3 -0.212 3.743 3.960 -0.009 0.000 0.260 105 G C 0.050 174.788 174.900 -0.269 0.000 0.987 105 G CA 0.087 44.852 45.100 -0.560 0.000 0.625 105 G HN 1.331 nan 8.290 nan 0.000 0.532 106 A N -0.773 121.937 122.820 -0.182 0.000 2.294 106 A HA 0.906 5.220 4.320 -0.009 0.000 0.330 106 A C 0.277 177.644 177.584 -0.362 0.000 1.133 106 A CA 0.906 52.872 52.037 -0.119 0.000 0.836 106 A CB 1.576 20.658 19.000 0.137 0.000 1.190 106 A HN 1.030 nan 8.150 nan 0.000 0.492 107 T N -0.848 113.639 114.554 -0.110 0.000 2.841 107 T HA 0.423 4.767 4.350 -0.009 0.000 0.276 107 T C 1.470 176.272 174.700 0.171 0.000 1.003 107 T CA 0.304 62.407 62.100 0.006 0.000 0.995 107 T CB 1.273 70.087 68.868 -0.090 0.000 1.260 107 T HN 0.526 nan 8.240 nan 0.000 0.581 108 S N 0.315 116.108 115.700 0.155 0.000 2.348 108 S HA -0.127 4.337 4.470 -0.009 0.000 0.221 108 S C 1.948 176.620 174.600 0.121 0.000 1.033 108 S CA 1.630 59.932 58.200 0.170 0.000 1.010 108 S CB -0.447 62.872 63.200 0.198 0.000 0.891 108 S HN 0.748 nan 8.310 nan 0.000 0.442 109 Q N 0.793 120.572 119.800 -0.036 0.000 2.234 109 Q HA -0.196 4.139 4.340 -0.009 0.000 0.206 109 Q C 1.155 177.047 176.000 -0.180 0.000 0.980 109 Q CA 1.496 57.176 55.803 -0.205 0.000 0.869 109 Q CB -0.115 28.082 28.738 -0.903 0.000 0.912 109 Q HN 0.394 nan 8.270 nan 0.000 0.436 110 D N -0.241 120.063 120.400 -0.161 0.000 2.092 110 D HA -0.175 4.460 4.640 -0.009 0.000 0.193 110 D C 1.786 177.767 176.300 -0.532 0.000 0.994 110 D CA 1.415 55.306 54.000 -0.182 0.000 0.828 110 D CB -0.356 40.470 40.800 0.044 0.000 0.963 110 D HN 0.208 nan 8.370 nan 0.000 0.450 111 V N 0.466 120.048 119.914 -0.553 0.000 2.719 111 V HA -0.084 4.031 4.120 -0.009 0.000 0.252 111 V C 2.110 178.043 176.094 -0.269 0.000 1.065 111 V CA 0.778 62.652 62.300 -0.711 0.000 1.086 111 V CB -0.117 31.500 31.823 -0.344 0.000 0.700 111 V HN 0.115 nan 8.190 nan 0.000 0.467 112 I N -0.157 120.367 120.570 -0.076 0.000 2.277 112 I HA -0.093 4.071 4.170 -0.009 0.000 0.243 112 I C 2.157 178.333 176.117 0.098 0.000 1.094 112 I CA 1.587 62.909 61.300 0.037 0.000 1.393 112 I CB -0.386 37.734 38.000 0.200 0.000 1.078 112 I HN 0.264 nan 8.210 nan 0.000 0.417 113 D N 0.327 120.811 120.400 0.140 0.000 2.183 113 D HA -0.111 4.523 4.640 -0.009 0.000 0.203 113 D C 2.177 178.574 176.300 0.162 0.000 0.969 113 D CA 1.206 55.313 54.000 0.177 0.000 0.842 113 D CB -0.119 40.645 40.800 -0.060 0.000 0.957 113 D HN 0.203 nan 8.370 nan 0.000 0.484 114 T N -0.532 114.040 114.554 0.030 0.000 2.777 114 T HA -0.142 4.202 4.350 -0.009 0.000 0.266 114 T C 1.992 176.753 174.700 0.102 0.000 1.040 114 T CA 1.446 63.604 62.100 0.097 0.000 1.141 114 T CB -0.257 68.636 68.868 0.041 0.000 0.868 114 T HN 0.073 nan 8.240 nan 0.000 0.444 115 S N 1.123 116.845 115.700 0.037 0.000 2.359 115 S HA -0.125 4.339 4.470 -0.009 0.000 0.224 115 S C 2.074 176.695 174.600 0.036 0.000 1.035 115 S CA 1.205 59.423 58.200 0.029 0.000 1.018 115 S CB -0.582 62.614 63.200 -0.007 0.000 0.876 115 S HN 0.308 nan 8.310 nan 0.000 0.448 116 L N 1.522 122.795 121.223 0.083 0.000 1.990 116 L HA -0.090 4.244 4.340 -0.009 0.000 0.213 116 L C 2.428 179.373 176.870 0.125 0.000 1.072 116 L CA 2.179 57.098 54.840 0.131 0.000 0.755 116 L CB -0.735 41.464 42.059 0.234 0.000 0.889 116 L HN 0.308 nan 8.230 nan 0.000 0.432 117 M N -0.997 118.721 119.600 0.197 0.000 2.108 117 M HA -0.229 4.246 4.480 -0.009 0.000 0.261 117 M C 2.377 178.672 176.300 -0.008 0.000 1.066 117 M CA 1.785 57.201 55.300 0.194 0.000 1.107 117 M CB -1.321 31.476 32.600 0.328 0.000 1.356 117 M HN 0.315 nan 8.290 nan 0.000 0.406 118 L N -1.021 120.201 121.223 -0.001 0.000 2.046 118 L HA -0.234 4.101 4.340 -0.009 0.000 0.208 118 L C 2.543 179.312 176.870 -0.168 0.000 1.077 118 L CA 1.358 56.156 54.840 -0.069 0.000 0.747 118 L CB -0.467 41.584 42.059 -0.012 0.000 0.896 118 L HN 0.289 nan 8.230 nan 0.000 0.432 119 R N -0.598 119.803 120.500 -0.165 0.000 2.161 119 R HA 0.011 4.345 4.340 -0.009 0.000 0.213 119 R C 2.206 178.317 176.300 -0.315 0.000 1.055 119 R CA 0.597 56.544 56.100 -0.256 0.000 0.996 119 R CB -0.093 30.027 30.300 -0.300 0.000 0.901 119 R HN 0.270 nan 8.270 nan 0.000 0.456 120 L N 0.923 121.990 121.223 -0.259 0.000 2.217 120 L HA -0.117 4.217 4.340 -0.009 0.000 0.211 120 L C 2.527 178.987 176.870 -0.683 0.000 1.107 120 L CA 1.172 55.855 54.840 -0.262 0.000 0.783 120 L CB -0.269 41.727 42.059 -0.105 0.000 0.919 120 L HN 0.184 nan 8.230 nan 0.000 0.442 121 K N 0.577 120.367 120.400 -1.017 0.000 2.025 121 K HA -0.170 4.144 4.320 -0.009 0.000 0.207 121 K C 2.171 178.482 176.600 -0.483 0.000 1.049 121 K CA 1.301 56.853 56.287 -1.226 0.000 0.933 121 K CB -0.044 31.937 32.500 -0.864 0.000 0.714 121 K HN 0.162 nan 8.250 nan 0.000 0.438 122 M N 0.487 119.896 119.600 -0.317 0.000 2.149 122 M HA -0.168 4.307 4.480 -0.009 0.000 0.261 122 M C 2.331 178.557 176.300 -0.124 0.000 1.064 122 M CA 1.778 56.971 55.300 -0.178 0.000 1.102 122 M CB -0.271 32.229 32.600 -0.166 0.000 1.369 122 M HN 0.331 nan 8.290 nan 0.000 0.408 123 A N 0.072 122.812 122.820 -0.133 0.000 1.929 123 A HA 0.077 4.391 4.320 -0.009 0.000 0.216 123 A C 2.350 179.985 177.584 0.085 0.000 1.176 123 A CA 1.541 53.573 52.037 -0.008 0.000 0.628 123 A CB -0.762 18.272 19.000 0.056 0.000 0.816 123 A HN 0.477 nan 8.150 nan 0.000 0.444 124 A N -0.057 122.817 122.820 0.089 0.000 1.930 124 A HA -0.146 4.168 4.320 -0.009 0.000 0.217 124 A C 1.891 179.568 177.584 0.156 0.000 1.175 124 A CA 1.597 53.774 52.037 0.234 0.000 0.627 124 A CB -0.453 18.768 19.000 0.369 0.000 0.815 124 A HN 0.628 nan 8.150 nan 0.000 0.443 125 E N -0.277 119.964 120.200 0.068 0.000 2.051 125 E HA -0.149 4.195 4.350 -0.009 0.000 0.192 125 E C 1.860 178.495 176.600 0.058 0.000 0.991 125 E CA 1.291 57.727 56.400 0.060 0.000 0.799 125 E CB -0.282 29.428 29.700 0.016 0.000 0.748 125 E HN 0.699 nan 8.360 nan 0.000 0.449 126 I N 0.929 121.523 120.570 0.041 0.000 2.226 126 I HA -0.269 3.895 4.170 -0.009 0.000 0.245 126 I C 2.331 178.482 176.117 0.057 0.000 1.100 126 I CA 1.004 62.327 61.300 0.037 0.000 1.374 126 I CB -0.185 37.828 38.000 0.021 0.000 1.057 126 I HN 0.118 nan 8.210 nan 0.000 0.413 127 I N 0.696 121.316 120.570 0.083 0.000 2.252 127 I HA -0.268 3.897 4.170 -0.009 0.000 0.245 127 I C 2.754 178.928 176.117 0.095 0.000 1.102 127 I CA 1.288 62.642 61.300 0.090 0.000 1.385 127 I CB -0.398 37.667 38.000 0.109 0.000 1.064 127 I HN 0.182 nan 8.210 nan 0.000 0.414 128 A N 0.208 123.094 122.820 0.110 0.000 1.930 128 A HA -0.161 4.154 4.320 -0.009 0.000 0.217 128 A C 2.353 179.993 177.584 0.092 0.000 1.175 128 A CA 2.153 54.256 52.037 0.110 0.000 0.627 128 A CB -0.909 18.166 19.000 0.124 0.000 0.815 128 A HN 0.364 nan 8.150 nan 0.000 0.443 129 T N -0.186 114.417 114.554 0.081 0.000 2.737 129 T HA -0.129 4.215 4.350 -0.009 0.000 0.265 129 T C 2.049 176.804 174.700 0.091 0.000 1.038 129 T CA 1.538 63.684 62.100 0.076 0.000 1.144 129 T CB -0.237 68.664 68.868 0.055 0.000 0.866 129 T HN 0.514 nan 8.240 nan 0.000 0.434 130 R N 0.250 120.792 120.500 0.070 0.000 2.120 130 R HA 0.008 4.343 4.340 -0.009 0.000 0.234 130 R C 2.267 178.630 176.300 0.104 0.000 1.123 130 R CA 0.796 56.937 56.100 0.069 0.000 0.975 130 R CB -0.428 29.897 30.300 0.040 0.000 0.866 130 R HN 0.200 nan 8.270 nan 0.000 0.446 131 L N -0.016 121.263 121.223 0.094 0.000 2.109 131 L HA 0.055 4.389 4.340 -0.009 0.000 0.207 131 L C 2.100 179.021 176.870 0.084 0.000 1.086 131 L CA 1.780 56.674 54.840 0.089 0.000 0.760 131 L CB -0.848 41.267 42.059 0.094 0.000 0.910 131 L HN 0.152 nan 8.230 nan 0.000 0.437 132 G N -1.967 106.888 108.800 0.091 0.000 2.402 132 G HA2 -0.287 3.667 3.960 -0.009 0.000 0.216 132 G HA3 -0.287 3.667 3.960 -0.009 0.000 0.216 132 G C 1.678 176.622 174.900 0.073 0.000 1.162 132 G CA 0.706 45.849 45.100 0.072 0.000 0.777 132 G HN 0.522 nan 8.290 nan 0.000 0.539 133 H N 0.113 119.196 119.070 0.022 0.000 2.321 133 H HA -0.028 4.529 4.556 0.001 0.000 0.300 133 H C 2.521 177.855 175.328 0.010 0.000 1.087 133 H CA 1.498 57.556 56.048 0.017 0.000 1.319 133 H CB -0.131 29.643 29.762 0.020 0.000 1.379 133 H HN 0.243 nan 8.280 nan 0.000 0.501 134 L N 1.050 122.372 121.223 0.164 0.000 2.046 134 L HA -0.120 4.214 4.340 -0.009 0.000 0.208 134 L C 2.555 179.420 176.870 -0.008 0.000 1.077 134 L CA 1.169 56.055 54.840 0.077 0.000 0.747 134 L CB -0.815 41.277 42.059 0.055 0.000 0.896 134 L HN 0.246 nan 8.230 nan 0.000 0.432 135 I N -0.307 120.261 120.570 -0.004 0.000 2.151 135 I HA -0.352 3.812 4.170 -0.009 0.000 0.243 135 I C 1.995 178.089 176.117 -0.038 0.000 1.080 135 I CA 1.647 62.934 61.300 -0.022 0.000 1.339 135 I CB -0.460 37.536 38.000 -0.006 0.000 1.039 135 I HN 0.311 nan 8.210 nan 0.000 0.409 136 D N -0.042 120.319 120.400 -0.065 0.000 2.149 136 D HA -0.117 4.518 4.640 -0.009 0.000 0.201 136 D C 2.246 178.490 176.300 -0.093 0.000 0.972 136 D CA 1.436 55.380 54.000 -0.093 0.000 0.835 136 D CB -0.368 40.341 40.800 -0.152 0.000 0.966 136 D HN 0.276 nan 8.370 nan 0.000 0.476 137 T N 1.192 115.682 114.554 -0.105 0.000 2.746 137 T HA -0.106 4.238 4.350 -0.009 0.000 0.267 137 T C 1.819 176.514 174.700 -0.007 0.000 1.039 137 T CA 0.474 62.546 62.100 -0.047 0.000 1.142 137 T CB -0.102 68.773 68.868 0.012 0.000 0.866 137 T HN 0.007 nan 8.240 nan 0.000 0.444 138 L N 1.093 122.302 121.223 -0.024 0.000 2.156 138 L HA 0.190 4.524 4.340 -0.009 0.000 0.208 138 L C 2.712 179.604 176.870 0.037 0.000 1.095 138 L CA 1.353 56.190 54.840 -0.005 0.000 0.770 138 L CB -1.399 40.612 42.059 -0.081 0.000 0.914 138 L HN 0.357 nan 8.230 nan 0.000 0.439 139 G N -1.422 107.382 108.800 0.007 0.000 2.448 139 G HA2 -0.208 3.746 3.960 -0.009 0.000 0.218 139 G HA3 -0.208 3.746 3.960 -0.009 0.000 0.218 139 G C 1.251 176.161 174.900 0.017 0.000 1.135 139 G CA 0.465 45.571 45.100 0.010 0.000 0.784 139 G HN 0.303 nan 8.290 nan 0.000 0.543 140 D N 0.610 121.017 120.400 0.012 0.000 2.144 140 D HA -0.045 4.590 4.640 -0.009 0.000 0.200 140 D C 2.621 178.948 176.300 0.045 0.000 0.978 140 D CA 0.406 54.418 54.000 0.019 0.000 0.833 140 D CB -0.121 40.683 40.800 0.007 0.000 0.961 140 D HN 0.300 nan 8.370 nan 0.000 0.470 141 L N 0.377 121.641 121.223 0.068 0.000 2.093 141 L HA -0.072 4.262 4.340 -0.009 0.000 0.208 141 L C 2.429 179.358 176.870 0.099 0.000 1.085 141 L CA 1.043 55.945 54.840 0.102 0.000 0.755 141 L CB -0.371 41.785 42.059 0.161 0.000 0.904 141 L HN -0.028 nan 8.230 nan 0.000 0.435 142 A N -0.172 122.698 122.820 0.083 0.000 2.016 142 A HA -0.142 4.172 4.320 -0.009 0.000 0.217 142 A C 2.514 180.130 177.584 0.055 0.000 1.162 142 A CA 1.493 53.563 52.037 0.055 0.000 0.662 142 A CB -0.423 18.591 19.000 0.023 0.000 0.812 142 A HN 0.476 nan 8.150 nan 0.000 0.450 143 S N -0.515 115.216 115.700 0.052 0.000 2.414 143 S HA -0.101 4.363 4.470 -0.009 0.000 0.227 143 S C 2.055 176.692 174.600 0.061 0.000 1.022 143 S CA 0.991 59.225 58.200 0.057 0.000 0.958 143 S CB -0.359 62.862 63.200 0.036 0.000 0.797 143 S HN 0.594 nan 8.310 nan 0.000 0.493 144 R N 0.800 121.334 120.500 0.056 0.000 2.062 144 R HA 0.004 4.338 4.340 -0.009 0.000 0.229 144 R C 0.612 176.949 176.300 0.062 0.000 1.128 144 R CA 1.754 57.885 56.100 0.050 0.000 0.960 144 R CB -0.128 30.201 30.300 0.049 0.000 0.855 144 R HN 0.365 nan 8.270 nan 0.000 0.432 145 D N -1.364 119.082 120.400 0.076 0.000 2.433 145 D HA 0.113 4.747 4.640 -0.009 0.000 0.211 145 D C 1.259 177.613 176.300 0.090 0.000 1.114 145 D CA 0.265 54.313 54.000 0.081 0.000 0.837 145 D CB 0.800 41.649 40.800 0.081 0.000 0.984 145 D HN 0.399 nan 8.370 nan 0.000 0.505 146 G N 0.190 109.051 108.800 0.101 0.000 2.499 146 G HA2 -0.270 3.684 3.960 -0.009 0.000 0.221 146 G HA3 -0.270 3.684 3.960 -0.009 0.000 0.221 146 G C 1.163 176.067 174.900 0.007 0.000 1.109 146 G CA 0.894 46.026 45.100 0.054 0.000 0.749 146 G HN 0.342 nan 8.290 nan 0.000 0.568 147 H N -0.233 118.834 119.070 -0.005 0.000 2.553 147 H HA 0.259 4.809 4.556 -0.010 0.000 0.265 147 H C 0.813 176.139 175.328 -0.003 0.000 0.964 147 H CA 0.101 56.145 56.048 -0.007 0.000 1.156 147 H CB 0.345 30.105 29.762 -0.004 0.000 1.411 147 H HN 0.229 nan 8.280 nan 0.000 0.558 148 K N 2.538 122.997 120.400 0.098 0.000 2.326 148 K HA 0.110 4.425 4.320 -0.009 0.000 0.275 148 K C -2.455 174.163 176.600 0.030 0.000 1.018 148 K CA -1.723 54.601 56.287 0.061 0.000 0.962 148 K CB 0.463 32.998 32.500 0.058 0.000 0.953 148 K HN 0.093 nan 8.250 nan 0.000 0.475 149 P HA 0.155 nan 4.420 nan 0.000 0.275 149 P C -0.733 176.578 177.300 0.018 0.000 1.228 149 P CA -0.066 63.040 63.100 0.010 0.000 0.786 149 P CB 0.845 32.550 31.700 0.009 0.000 0.927 150 L N 1.279 122.508 121.223 0.010 0.000 2.388 150 L HA 0.349 4.684 4.340 -0.009 0.000 0.264 150 L C 0.259 177.138 176.870 0.015 0.000 0.998 150 L CA -0.685 54.175 54.840 0.032 0.000 0.817 150 L CB 2.367 44.447 42.059 0.033 0.000 1.338 150 L HN 0.239 nan 8.230 nan 0.000 0.414 151 T N 1.624 116.201 114.554 0.038 0.000 2.779 151 T HA 0.242 4.586 4.350 -0.009 0.000 0.296 151 T C 0.495 175.159 174.700 -0.060 0.000 0.938 151 T CA -0.344 61.721 62.100 -0.058 0.000 1.119 151 T CB 0.923 69.737 68.868 -0.091 0.000 0.891 151 T HN 0.698 nan 8.240 nan 0.000 0.526 152 G N 2.119 110.844 108.800 -0.125 0.000 2.491 152 G HA2 0.405 4.360 3.960 -0.009 0.000 0.242 152 G HA3 0.405 4.360 3.960 -0.009 0.000 0.242 152 G C -1.192 173.575 174.900 -0.221 0.000 1.266 152 G CA -0.298 44.758 45.100 -0.074 0.000 0.844 152 G HN 0.697 nan 8.290 nan 0.000 0.571 153 Y N 0.037 120.342 120.300 0.009 0.000 2.329 153 Y HA 0.452 4.996 4.550 -0.009 0.000 0.328 153 Y C 0.427 176.335 175.900 0.014 0.000 0.992 153 Y CA -0.711 57.398 58.100 0.014 0.000 1.151 153 Y CB 2.515 40.989 38.460 0.023 0.000 1.150 153 Y HN 0.682 nan 8.280 nan 0.000 0.450 154 T N 0.646 115.269 114.554 0.115 0.000 2.809 154 T HA 0.510 4.854 4.350 -0.009 0.000 0.284 154 T C -0.247 174.500 174.700 0.079 0.000 0.992 154 T CA -1.114 61.033 62.100 0.078 0.000 0.957 154 T CB 1.172 70.059 68.868 0.032 0.000 0.942 154 T HN 0.741 nan 8.240 nan 0.000 0.439 155 R N 3.143 123.688 120.500 0.075 0.000 3.336 155 R HA -0.152 4.183 4.340 -0.009 0.000 0.260 155 R C 0.082 176.424 176.300 0.071 0.000 1.032 155 R CA 0.312 56.448 56.100 0.060 0.000 0.693 155 R CB -1.696 28.629 30.300 0.042 0.000 1.134 155 R HN 0.805 nan 8.270 nan 0.000 0.433 156 M N -2.561 117.096 119.600 0.095 0.000 2.818 156 M HA -0.208 4.266 4.480 -0.009 0.000 0.204 156 M C -0.452 175.935 176.300 0.144 0.000 0.552 156 M CA 1.564 56.920 55.300 0.094 0.000 0.687 156 M CB -1.514 31.116 32.600 0.050 0.000 2.512 156 M HN 0.482 nan 8.290 nan 0.000 0.563 157 Q N -0.972 118.948 119.800 0.200 0.000 2.379 157 Q HA 0.786 5.120 4.340 -0.009 0.000 0.278 157 Q C -0.264 175.821 176.000 0.142 0.000 1.068 157 Q CA -0.110 55.800 55.803 0.179 0.000 0.816 157 Q CB 2.193 30.977 28.738 0.077 0.000 1.387 157 Q HN 0.374 nan 8.270 nan 0.000 0.413 158 A N 0.943 123.756 122.820 -0.011 0.000 2.540 158 A HA 0.535 4.849 4.320 -0.009 0.000 0.239 158 A C -0.140 177.282 177.584 -0.270 0.000 1.061 158 A CA 0.919 52.702 52.037 -0.424 0.000 0.758 158 A CB 0.048 18.878 19.000 -0.284 0.000 0.991 158 A HN 0.742 nan 8.150 nan 0.000 0.502 159 A N 1.955 124.570 122.820 -0.342 0.000 2.726 159 A HA 0.796 5.110 4.320 -0.009 0.000 0.248 159 A C 0.305 177.788 177.584 -0.168 0.000 1.249 159 A CA -0.251 51.679 52.037 -0.179 0.000 0.846 159 A CB -0.140 18.788 19.000 -0.119 0.000 1.391 159 A HN 1.474 nan 8.150 nan 0.000 0.497 160 I N -1.223 119.282 120.570 -0.108 0.000 3.138 160 I HA 0.579 4.744 4.170 -0.009 0.000 0.288 160 I C 0.749 176.812 176.117 -0.090 0.000 1.148 160 I CA -0.337 60.911 61.300 -0.086 0.000 1.315 160 I CB 0.229 38.194 38.000 -0.059 0.000 1.426 160 I HN 0.574 nan 8.210 nan 0.000 0.615 161 G N 3.635 112.394 108.800 -0.069 0.000 2.343 161 G HA2 0.462 4.417 3.960 -0.009 0.000 0.254 161 G HA3 0.462 4.417 3.960 -0.009 0.000 0.254 161 G C -0.221 174.649 174.900 -0.050 0.000 1.277 161 G CA -0.600 44.466 45.100 -0.057 0.000 0.909 161 G HN 0.808 nan 8.290 nan 0.000 0.502 162 I N -0.161 120.380 120.570 -0.048 0.000 3.654 162 I HA 0.878 5.042 4.170 -0.009 0.000 0.278 162 I C 0.485 176.571 176.117 -0.051 0.000 1.193 162 I CA -1.111 60.157 61.300 -0.052 0.000 1.087 162 I CB 1.973 39.939 38.000 -0.056 0.000 1.372 162 I HN 0.506 nan 8.210 nan 0.000 0.507 163 T N -1.757 112.755 114.554 -0.070 0.000 2.927 163 T HA 0.446 4.791 4.350 -0.009 0.000 0.286 163 T C 0.725 175.375 174.700 -0.083 0.000 1.040 163 T CA -0.647 61.410 62.100 -0.072 0.000 1.010 163 T CB 1.644 70.447 68.868 -0.108 0.000 1.177 163 T HN 0.370 nan 8.240 nan 0.000 0.546 164 V N 1.164 121.039 119.914 -0.065 0.000 2.427 164 V HA -0.018 4.096 4.120 -0.009 0.000 0.248 164 V C 3.115 179.125 176.094 -0.140 0.000 1.051 164 V CA 2.222 64.479 62.300 -0.071 0.000 1.048 164 V CB -1.462 30.360 31.823 -0.001 0.000 0.666 164 V HN 1.049 nan 8.190 nan 0.000 0.456 165 A N -0.128 122.616 122.820 -0.128 0.000 1.972 165 A HA -0.241 4.073 4.320 -0.009 0.000 0.219 165 A C 1.971 179.446 177.584 -0.182 0.000 1.169 165 A CA 1.934 53.884 52.037 -0.145 0.000 0.635 165 A CB -0.497 18.416 19.000 -0.145 0.000 0.810 165 A HN 0.569 nan 8.150 nan 0.000 0.446 166 D N -0.570 119.725 120.400 -0.176 0.000 2.097 166 D HA -0.150 4.484 4.640 -0.009 0.000 0.197 166 D C 2.121 178.277 176.300 -0.239 0.000 0.984 166 D CA 1.673 55.571 54.000 -0.170 0.000 0.826 166 D CB -0.305 40.417 40.800 -0.129 0.000 0.973 166 D HN 0.476 nan 8.370 nan 0.000 0.460 167 R N 1.358 121.676 120.500 -0.304 0.000 2.073 167 R HA -0.029 4.305 4.340 -0.009 0.000 0.234 167 R C 2.045 177.792 176.300 -0.921 0.000 1.134 167 R CA 1.815 57.628 56.100 -0.478 0.000 0.952 167 R CB -0.661 29.393 30.300 -0.410 0.000 0.850 167 R HN 0.063 nan 8.270 nan 0.000 0.433 168 A N 0.217 122.483 122.820 -0.922 0.000 2.070 168 A HA 0.024 4.339 4.320 -0.009 0.000 0.220 168 A C 2.271 179.614 177.584 -0.401 0.000 1.159 168 A CA 1.449 52.948 52.037 -0.896 0.000 0.656 168 A CB -0.800 17.970 19.000 -0.384 0.000 0.800 168 A HN 0.538 nan 8.150 nan 0.000 0.453 169 A N -0.545 122.093 122.820 -0.302 0.000 2.015 169 A HA 0.191 4.505 4.320 -0.009 0.000 0.219 169 A C 2.216 179.721 177.584 -0.131 0.000 1.163 169 A CA 1.502 53.441 52.037 -0.163 0.000 0.646 169 A CB -0.974 17.947 19.000 -0.132 0.000 0.806 169 A HN 0.691 nan 8.150 nan 0.000 0.448 170 G N -2.008 106.671 108.800 -0.202 0.000 2.598 170 G HA2 -0.063 3.891 3.960 -0.009 0.000 0.215 170 G HA3 -0.063 3.891 3.960 -0.009 0.000 0.215 170 G C 1.156 176.113 174.900 0.095 0.000 1.131 170 G CA 0.650 45.700 45.100 -0.082 0.000 0.785 170 G HN 0.593 nan 8.290 nan 0.000 0.539 171 W N -0.029 121.267 121.300 -0.008 0.000 2.574 171 W HA 0.384 5.040 4.660 -0.007 0.000 0.282 171 W C 2.175 178.630 176.519 -0.108 0.000 1.197 171 W CA -0.356 56.958 57.345 -0.052 0.000 1.376 171 W CB -0.679 28.705 29.460 -0.126 0.000 1.091 171 W HN 0.140 nan 8.180 nan 0.000 0.569 172 I N 0.381 121.009 120.570 0.096 0.000 2.429 172 I HA -0.095 4.070 4.170 -0.009 0.000 0.247 172 I C 2.567 178.667 176.117 -0.028 0.000 1.099 172 I CA 1.259 62.568 61.300 0.014 0.000 1.422 172 I CB -0.867 37.132 38.000 -0.002 0.000 1.112 172 I HN -0.207 nan 8.210 nan 0.000 0.430 173 A N 1.454 124.250 122.820 -0.039 0.000 1.933 173 A HA -0.090 4.224 4.320 -0.009 0.000 0.218 173 A C -0.159 177.357 177.584 -0.113 0.000 1.175 173 A CA 1.615 53.614 52.037 -0.062 0.000 0.628 173 A CB -1.820 17.149 19.000 -0.053 0.000 0.814 173 A HN 0.285 nan 8.150 nan 0.000 0.444 174 P HA -0.066 nan 4.420 nan 0.000 0.217 174 P C 1.413 178.335 177.300 -0.630 0.000 1.151 174 P CA 0.618 63.522 63.100 -0.327 0.000 0.828 174 P CB -0.133 31.466 31.700 -0.168 0.000 0.788 175 L N -0.474 120.583 121.223 -0.277 0.000 2.131 175 L HA -0.161 4.174 4.340 -0.009 0.000 0.210 175 L C 2.321 179.136 176.870 -0.091 0.000 1.092 175 L CA 1.500 56.264 54.840 -0.127 0.000 0.759 175 L CB -0.724 41.330 42.059 -0.009 0.000 0.903 175 L HN 0.052 nan 8.230 nan 0.000 0.435 176 E N -0.223 119.916 120.200 -0.101 0.000 2.072 176 E HA -0.163 4.181 4.350 -0.009 0.000 0.190 176 E C 2.350 178.918 176.600 -0.053 0.000 0.982 176 E CA 0.684 57.053 56.400 -0.051 0.000 0.803 176 E CB 0.099 29.774 29.700 -0.042 0.000 0.755 176 E HN 0.365 nan 8.360 nan 0.000 0.453 177 R N -0.005 120.419 120.500 -0.126 0.000 2.073 177 R HA -0.131 4.203 4.340 -0.009 0.000 0.234 177 R C 2.264 178.573 176.300 0.014 0.000 1.134 177 R CA 1.319 57.370 56.100 -0.082 0.000 0.952 177 R CB -0.322 29.907 30.300 -0.119 0.000 0.850 177 R HN 0.309 nan 8.270 nan 0.000 0.433 178 H N 0.615 119.705 119.070 0.033 0.000 2.421 178 H HA -0.109 4.441 4.556 -0.010 0.000 0.298 178 H C 2.107 177.463 175.328 0.046 0.000 1.087 178 H CA 0.886 56.954 56.048 0.033 0.000 1.330 178 H CB -0.380 29.397 29.762 0.025 0.000 1.388 178 H HN 0.175 nan 8.280 nan 0.000 0.526 179 L N 0.074 121.386 121.223 0.148 0.000 2.046 179 L HA -0.164 4.170 4.340 -0.009 0.000 0.208 179 L C 2.339 179.273 176.870 0.107 0.000 1.077 179 L CA 0.929 55.838 54.840 0.114 0.000 0.747 179 L CB -0.213 41.892 42.059 0.078 0.000 0.896 179 L HN 0.200 nan 8.230 nan 0.000 0.432 180 L N 0.061 121.336 121.223 0.087 0.000 2.056 180 L HA -0.195 4.139 4.340 -0.009 0.000 0.207 180 L C 2.667 179.599 176.870 0.104 0.000 1.078 180 L CA 1.636 56.524 54.840 0.080 0.000 0.749 180 L CB -0.544 41.548 42.059 0.055 0.000 0.901 180 L HN 0.122 nan 8.230 nan 0.000 0.433 181 R N -0.949 119.624 120.500 0.122 0.000 2.081 181 R HA -0.157 4.177 4.340 -0.009 0.000 0.235 181 R C 2.335 178.740 176.300 0.175 0.000 1.131 181 R CA 1.647 57.831 56.100 0.140 0.000 0.960 181 R CB -0.555 29.830 30.300 0.141 0.000 0.856 181 R HN 0.387 nan 8.270 nan 0.000 0.436 182 L N 0.947 122.273 121.223 0.173 0.000 2.027 182 L HA -0.197 4.138 4.340 -0.009 0.000 0.206 182 L C 2.071 179.094 176.870 0.254 0.000 1.074 182 L CA 1.615 56.588 54.840 0.222 0.000 0.745 182 L CB -0.194 41.982 42.059 0.194 0.000 0.898 182 L HN 0.270 nan 8.230 nan 0.000 0.433 183 E N -1.028 119.282 120.200 0.183 0.000 2.077 183 E HA -0.201 4.143 4.350 -0.009 0.000 0.193 183 E C 1.930 178.610 176.600 0.133 0.000 0.989 183 E CA 1.798 58.289 56.400 0.153 0.000 0.800 183 E CB -0.060 29.705 29.700 0.109 0.000 0.746 183 E HN 0.487 nan 8.360 nan 0.000 0.452 184 T N 0.908 115.536 114.554 0.124 0.000 2.708 184 T HA -0.170 4.174 4.350 -0.009 0.000 0.266 184 T C 1.510 176.253 174.700 0.072 0.000 1.037 184 T CA 1.052 63.203 62.100 0.085 0.000 1.146 184 T CB -0.416 68.500 68.868 0.081 0.000 0.865 184 T HN 0.165 nan 8.240 nan 0.000 0.435 185 F N 2.152 122.100 119.950 -0.003 0.000 2.126 185 F HA -0.071 4.450 4.527 -0.011 0.000 0.299 185 F C 2.408 178.112 175.800 -0.159 0.000 1.096 185 F CA 1.183 59.133 58.000 -0.082 0.000 1.255 185 F CB -0.420 38.557 39.000 -0.038 0.000 0.997 185 F HN 0.144 nan 8.300 nan 0.000 0.479 186 A N -0.642 122.277 122.820 0.164 0.000 2.172 186 A HA -0.148 4.167 4.320 -0.009 0.000 0.216 186 A C 1.980 179.605 177.584 0.068 0.000 1.154 186 A CA 1.248 53.414 52.037 0.214 0.000 0.701 186 A CB -0.706 18.527 19.000 0.389 0.000 0.789 186 A HN 0.584 nan 8.150 nan 0.000 0.465 187 Q N 0.398 120.181 119.800 -0.028 0.000 1.967 187 Q HA -0.197 4.137 4.340 -0.009 0.000 0.202 187 Q C 1.065 177.011 176.000 -0.090 0.000 0.985 187 Q CA 2.052 57.831 55.803 -0.039 0.000 0.839 187 Q CB -0.051 28.659 28.738 -0.047 0.000 0.906 187 Q HN 0.891 nan 8.270 nan 0.000 0.423 188 N N -2.563 116.010 118.700 -0.211 0.000 2.194 188 N HA 0.148 4.882 4.740 -0.009 0.000 0.231 188 N C 0.808 176.059 175.510 -0.431 0.000 1.247 188 N CA 0.480 53.391 53.050 -0.232 0.000 0.884 188 N CB 0.139 38.524 38.487 -0.170 0.000 1.146 188 N HN 0.153 nan 8.380 nan 0.000 0.516 189 G N -0.383 107.939 108.800 -0.795 0.000 2.484 189 G HA2 0.022 3.976 3.960 -0.009 0.000 0.218 189 G HA3 0.022 3.976 3.960 -0.009 0.000 0.218 189 G C -0.375 173.914 174.900 -1.020 0.000 1.130 189 G CA 0.126 44.375 45.100 -1.418 0.000 0.784 189 G HN 0.223 nan 8.290 nan 0.000 0.543 190 F N 1.655 121.428 119.950 -0.295 0.000 2.334 190 F HA 0.667 5.199 4.527 0.008 0.000 0.365 190 F C 0.598 176.352 175.800 -0.077 0.000 1.124 190 F CA -1.516 56.403 58.000 -0.134 0.000 1.166 190 F CB 0.963 39.926 39.000 -0.062 0.000 1.355 190 F HN 0.077 nan 8.300 nan 0.000 0.532 191 A N 3.464 126.317 122.820 0.055 0.000 2.312 191 A HA 0.666 4.980 4.320 -0.009 0.000 0.328 191 A C -0.653 177.179 177.584 0.415 0.000 1.158 191 A CA -0.777 51.343 52.037 0.139 0.000 0.821 191 A CB 0.830 19.799 19.000 -0.052 0.000 1.170 191 A HN 0.715 nan 8.150 nan 0.000 0.490 192 L N 0.802 122.240 121.223 0.359 0.000 2.485 192 L HA 0.319 4.654 4.340 -0.009 0.000 0.275 192 L C 0.256 177.406 176.870 0.467 0.000 1.207 192 L CA 0.588 55.649 54.840 0.369 0.000 0.855 192 L CB 0.510 42.723 42.059 0.256 0.000 1.114 192 L HN 0.736 nan 8.230 nan 0.000 0.485 193 Q N 4.169 124.120 119.800 0.252 0.000 2.368 193 Q HA 0.407 4.742 4.340 -0.009 0.000 0.256 193 Q C -1.749 174.346 176.000 0.158 0.000 0.980 193 Q CA 0.038 55.777 55.803 -0.107 0.000 0.887 193 Q CB 0.615 29.081 28.738 -0.454 0.000 1.221 193 Q HN 0.547 nan 8.270 nan 0.000 0.458 194 F N 3.496 123.409 119.950 -0.062 0.000 3.094 194 F HA 0.574 5.096 4.527 -0.009 0.000 0.385 194 F C 0.146 175.905 175.800 -0.068 0.000 1.231 194 F CA -0.590 57.431 58.000 0.035 0.000 1.207 194 F CB 1.087 40.159 39.000 0.120 0.000 1.703 194 F HN 0.598 nan 8.300 nan 0.000 0.610 195 G N 1.383 110.005 108.800 -0.297 0.000 2.815 195 G HA2 0.452 4.406 3.960 -0.009 0.000 0.215 195 G HA3 0.452 4.406 3.960 -0.009 0.000 0.215 195 G C 0.682 175.425 174.900 -0.262 0.000 1.054 195 G CA 0.343 45.207 45.100 -0.393 0.000 0.832 195 G HN 1.338 nan 8.290 nan 0.000 0.557 196 G N -0.339 108.342 108.800 -0.199 0.000 2.782 196 G HA2 0.208 4.162 3.960 -0.009 0.000 0.228 196 G HA3 0.208 4.162 3.960 -0.009 0.000 0.228 196 G C 1.211 176.059 174.900 -0.086 0.000 1.372 196 G CA 0.401 45.380 45.100 -0.202 0.000 0.862 196 G HN 1.234 nan 8.290 nan 0.000 0.547 197 A N -0.682 122.071 122.820 -0.111 0.000 1.881 197 A HA 0.221 4.535 4.320 -0.009 0.000 0.219 197 A C 2.545 180.088 177.584 -0.069 0.000 1.215 197 A CA 4.072 56.058 52.037 -0.085 0.000 0.648 197 A CB -0.704 18.253 19.000 -0.071 0.000 0.832 197 A HN 2.588 nan 8.150 nan 0.000 0.455 198 A N -2.983 119.806 122.820 -0.052 0.000 2.594 198 A HA 0.498 4.813 4.320 -0.009 0.000 0.287 198 A C 1.364 178.941 177.584 -0.012 0.000 1.227 198 A CA 0.824 52.843 52.037 -0.029 0.000 0.952 198 A CB -0.515 18.463 19.000 -0.037 0.000 1.161 198 A HN 2.116 nan 8.150 nan 0.000 0.524 199 G N -0.636 108.160 108.800 -0.007 0.000 2.176 199 G HA2 -0.253 3.702 3.960 -0.009 0.000 0.232 199 G HA3 -0.253 3.702 3.960 -0.009 0.000 0.232 199 G C 0.849 175.653 174.900 -0.159 0.000 0.986 199 G CA 1.094 46.135 45.100 -0.099 0.000 0.643 199 G HN 1.392 nan 8.290 nan 0.000 0.522 200 T N -1.364 113.109 114.554 -0.136 0.000 3.044 200 T HA 0.528 4.872 4.350 -0.009 0.000 0.260 200 T C 1.266 175.867 174.700 -0.165 0.000 1.019 200 T CA 0.536 62.557 62.100 -0.132 0.000 0.921 200 T CB 0.024 68.837 68.868 -0.092 0.000 1.053 200 T HN 1.207 nan 8.240 nan 0.000 0.533 201 L N 2.049 123.131 121.223 -0.234 0.000 3.739 201 L HA -0.192 4.143 4.340 -0.009 0.000 0.442 201 L C 1.893 178.636 176.870 -0.211 0.000 1.241 201 L CA 0.713 55.372 54.840 -0.303 0.000 0.819 201 L CB -1.216 40.627 42.059 -0.360 0.000 1.679 201 L HN 0.543 nan 8.230 nan 0.000 0.889 202 E N 0.126 120.222 120.200 -0.173 0.000 2.347 202 E HA -0.167 4.177 4.350 -0.009 0.000 0.196 202 E C 1.355 177.889 176.600 -0.110 0.000 1.008 202 E CA 0.950 57.280 56.400 -0.116 0.000 0.852 202 E CB 0.109 29.756 29.700 -0.088 0.000 0.783 202 E HN 0.496 nan 8.360 nan 0.000 0.505 203 K N 0.593 120.879 120.400 -0.190 0.000 2.296 203 K HA 0.116 4.430 4.320 -0.009 0.000 0.200 203 K C 2.173 178.707 176.600 -0.111 0.000 1.048 203 K CA 0.419 56.577 56.287 -0.216 0.000 0.966 203 K CB 0.053 32.180 32.500 -0.621 0.000 0.754 203 K HN 0.289 nan 8.250 nan 0.000 0.466 204 L N -0.633 120.518 121.223 -0.120 0.000 2.354 204 L HA 0.078 4.412 4.340 -0.009 0.000 0.212 204 L C 1.364 178.242 176.870 0.013 0.000 1.091 204 L CA 0.505 55.336 54.840 -0.015 0.000 0.828 204 L CB -0.497 41.540 42.059 -0.037 0.000 0.973 204 L HN 0.300 nan 8.230 nan 0.000 0.461 205 G N 0.983 109.773 108.800 -0.016 0.000 2.527 205 G HA2 -0.367 3.587 3.960 -0.009 0.000 0.268 205 G HA3 -0.367 3.587 3.960 -0.009 0.000 0.268 205 G C 0.306 175.201 174.900 -0.007 0.000 1.175 205 G CA 0.396 45.492 45.100 -0.006 0.000 0.962 205 G HN 0.220 nan 8.290 nan 0.000 0.560 206 D N 1.188 121.589 120.400 0.001 0.000 2.310 206 D HA -0.011 4.623 4.640 -0.009 0.000 0.212 206 D C 2.128 178.431 176.300 0.005 0.000 0.965 206 D CA 1.164 55.164 54.000 0.000 0.000 0.879 206 D CB -0.391 40.410 40.800 0.002 0.000 0.921 206 D HN 0.500 nan 8.370 nan 0.000 0.510 207 N N 0.024 118.732 118.700 0.012 0.000 2.449 207 N HA 0.090 4.825 4.740 -0.009 0.000 0.191 207 N C 1.474 177.004 175.510 0.032 0.000 1.161 207 N CA 0.297 53.358 53.050 0.020 0.000 0.863 207 N CB 0.343 38.845 38.487 0.026 0.000 0.980 207 N HN 0.050 nan 8.380 nan 0.000 0.458 208 A N 1.031 123.861 122.820 0.016 0.000 1.851 208 A HA -0.105 4.210 4.320 -0.009 0.000 0.216 208 A C 2.403 180.020 177.584 0.054 0.000 1.195 208 A CA 1.941 53.988 52.037 0.016 0.000 0.622 208 A CB -1.405 17.572 19.000 -0.038 0.000 0.831 208 A HN 0.365 nan 8.150 nan 0.000 0.444 209 G N -0.646 108.172 108.800 0.030 0.000 2.491 209 G HA2 -0.070 3.884 3.960 -0.009 0.000 0.218 209 G HA3 -0.070 3.884 3.960 -0.009 0.000 0.218 209 G C 1.816 176.742 174.900 0.043 0.000 1.180 209 G CA 1.987 47.108 45.100 0.035 0.000 0.774 209 G HN 0.944 nan 8.290 nan 0.000 0.562 210 A N -0.202 122.635 122.820 0.028 0.000 1.908 210 A HA 0.034 4.348 4.320 -0.009 0.000 0.218 210 A C 2.624 180.219 177.584 0.018 0.000 1.181 210 A CA 2.048 54.094 52.037 0.016 0.000 0.627 210 A CB -0.678 18.323 19.000 0.003 0.000 0.818 210 A HN 0.308 nan 8.150 nan 0.000 0.445 211 V N -0.188 119.752 119.914 0.043 0.000 2.453 211 V HA -0.199 3.915 4.120 -0.009 0.000 0.247 211 V C 2.654 178.763 176.094 0.024 0.000 1.048 211 V CA 2.187 64.508 62.300 0.034 0.000 1.049 211 V CB -0.725 31.159 31.823 0.102 0.000 0.672 211 V HN 0.719 nan 8.190 nan 0.000 0.457 212 R N 0.424 121.007 120.500 0.139 0.000 2.073 212 R HA -0.088 4.246 4.340 -0.009 0.000 0.229 212 R C 2.290 178.627 176.300 0.061 0.000 1.120 212 R CA 1.526 57.725 56.100 0.164 0.000 0.967 212 R CB -0.467 30.018 30.300 0.309 0.000 0.862 212 R HN 0.428 nan 8.270 nan 0.000 0.436 213 A N 1.154 124.003 122.820 0.048 0.000 1.883 213 A HA -0.242 4.072 4.320 -0.009 0.000 0.217 213 A C 1.918 179.500 177.584 -0.003 0.000 1.186 213 A CA 2.019 54.070 52.037 0.023 0.000 0.624 213 A CB -0.808 18.203 19.000 0.017 0.000 0.822 213 A HN 0.514 nan 8.150 nan 0.000 0.444 214 D N -0.697 119.689 120.400 -0.023 0.000 2.117 214 D HA -0.113 4.521 4.640 -0.009 0.000 0.198 214 D C 1.790 178.046 176.300 -0.075 0.000 0.982 214 D CA 1.143 55.115 54.000 -0.047 0.000 0.828 214 D CB -0.244 40.521 40.800 -0.058 0.000 0.967 214 D HN 0.241 nan 8.370 nan 0.000 0.464 215 L N 0.528 121.680 121.223 -0.119 0.000 2.093 215 L HA 0.050 4.384 4.340 -0.009 0.000 0.208 215 L C 2.135 178.954 176.870 -0.086 0.000 1.085 215 L CA 1.927 56.658 54.840 -0.181 0.000 0.755 215 L CB -0.960 40.875 42.059 -0.374 0.000 0.904 215 L HN 0.030 nan 8.230 nan 0.000 0.435 216 A N -0.991 121.813 122.820 -0.027 0.000 1.897 216 A HA -0.180 4.135 4.320 -0.009 0.000 0.215 216 A C 2.437 180.031 177.584 0.016 0.000 1.181 216 A CA 1.552 53.605 52.037 0.027 0.000 0.620 216 A CB -0.497 18.537 19.000 0.056 0.000 0.821 216 A HN 0.414 nan 8.150 nan 0.000 0.443 217 K N -0.298 120.102 120.400 -0.001 0.000 2.026 217 K HA -0.116 4.198 4.320 -0.009 0.000 0.208 217 K C 2.268 178.864 176.600 -0.007 0.000 1.048 217 K CA 1.297 57.583 56.287 -0.002 0.000 0.929 217 K CB -0.188 32.308 32.500 -0.008 0.000 0.713 217 K HN 0.406 nan 8.250 nan 0.000 0.439 218 R N 0.249 120.736 120.500 -0.023 0.000 2.120 218 R HA -0.066 4.268 4.340 -0.009 0.000 0.234 218 R C 2.090 178.381 176.300 -0.014 0.000 1.123 218 R CA 0.984 57.068 56.100 -0.027 0.000 0.975 218 R CB -0.097 30.172 30.300 -0.052 0.000 0.866 218 R HN 0.225 nan 8.270 nan 0.000 0.446 219 L N -0.646 120.574 121.223 -0.003 0.000 2.592 219 L HA 0.194 4.529 4.340 -0.009 0.000 0.227 219 L C 0.953 177.840 176.870 0.028 0.000 1.127 219 L CA 0.220 55.072 54.840 0.020 0.000 0.884 219 L CB 0.296 42.385 42.059 0.049 0.000 1.065 219 L HN 0.403 nan 8.230 nan 0.000 0.457 220 G N 1.111 109.925 108.800 0.023 0.000 2.198 220 G HA2 -0.276 3.679 3.960 -0.009 0.000 0.260 220 G HA3 -0.276 3.679 3.960 -0.009 0.000 0.260 220 G C -0.072 174.856 174.900 0.047 0.000 1.025 220 G CA 0.182 45.298 45.100 0.027 0.000 0.769 220 G HN 0.254 nan 8.290 nan 0.000 0.507 221 L N -0.475 120.785 121.223 0.062 0.000 2.313 221 L HA 0.847 5.181 4.340 -0.009 0.000 0.268 221 L C 1.012 177.925 176.870 0.072 0.000 1.010 221 L CA -0.846 54.049 54.840 0.092 0.000 0.814 221 L CB 1.699 43.838 42.059 0.133 0.000 1.304 221 L HN 0.272 nan 8.230 nan 0.000 0.441 222 A N 0.473 123.331 122.820 0.064 0.000 2.462 222 A HA 0.181 4.495 4.320 -0.009 0.000 0.243 222 A C -0.510 177.115 177.584 0.067 0.000 1.076 222 A CA -0.034 52.022 52.037 0.032 0.000 0.773 222 A CB 0.058 19.041 19.000 -0.029 0.000 1.010 222 A HN 0.689 nan 8.150 nan 0.000 0.493 223 D N 0.980 121.411 120.400 0.051 0.000 2.359 223 D HA 0.473 5.107 4.640 -0.009 0.000 0.230 223 D C -0.067 176.271 176.300 0.063 0.000 1.118 223 D CA 0.013 54.056 54.000 0.073 0.000 0.844 223 D CB 0.211 41.042 40.800 0.052 0.000 1.059 223 D HN 0.493 nan 8.370 nan 0.000 0.493 224 R N 3.189 123.753 120.500 0.107 0.000 2.771 224 R HA 0.557 4.891 4.340 -0.009 0.000 0.274 224 R C -2.496 173.889 176.300 0.141 0.000 0.987 224 R CA -1.906 54.249 56.100 0.092 0.000 0.908 224 R CB 1.666 31.996 30.300 0.050 0.000 1.213 224 R HN 0.257 nan 8.270 nan 0.000 0.468 225 P HA -0.010 nan 4.420 nan 0.000 0.270 225 P C -1.237 176.129 177.300 0.111 0.000 1.223 225 P CA -0.271 62.868 63.100 0.066 0.000 0.785 225 P CB 0.495 32.207 31.700 0.020 0.000 0.923 226 Q N 1.773 121.545 119.800 -0.046 0.000 2.369 226 Q HA 0.000 4.334 4.340 -0.009 0.000 0.295 226 Q C -0.475 175.452 176.000 -0.123 0.000 1.075 226 Q CA 0.581 56.233 55.803 -0.251 0.000 0.941 226 Q CB -0.051 28.307 28.738 -0.633 0.000 1.260 226 Q HN 0.594 nan 8.270 nan 0.000 0.417 227 W N 2.113 123.287 121.300 -0.209 0.000 1.433 227 W HA 0.293 4.945 4.660 -0.013 0.000 0.307 227 W C -0.638 175.851 176.519 -0.050 0.000 0.846 227 W CA -0.698 56.585 57.345 -0.104 0.000 2.535 227 W CB -0.871 28.567 29.460 -0.036 0.000 1.570 227 W HN 0.752 nan 8.180 nan 0.000 0.544 228 H N 2.573 121.503 119.070 -0.233 0.000 2.353 228 H HA -0.197 4.352 4.556 -0.010 0.000 0.298 228 H C 1.473 176.683 175.328 -0.196 0.000 1.103 228 H CA 2.385 58.236 56.048 -0.329 0.000 1.293 228 H CB -0.351 29.219 29.762 -0.319 0.000 1.372 228 H HN 0.385 nan 8.280 nan 0.000 0.501 229 N N -0.017 118.713 118.700 0.050 0.000 2.187 229 N HA -0.017 4.718 4.740 -0.009 0.000 0.212 229 N C -0.416 175.146 175.510 0.087 0.000 1.152 229 N CA -0.068 53.007 53.050 0.041 0.000 0.872 229 N CB 0.194 38.690 38.487 0.016 0.000 1.025 229 N HN 0.176 nan 8.380 nan 0.000 0.514 230 Q N 0.735 120.630 119.800 0.158 0.000 2.563 230 Q HA 0.354 4.689 4.340 -0.009 0.000 0.232 230 Q C -0.213 175.907 176.000 0.201 0.000 1.106 230 Q CA -0.514 55.382 55.803 0.155 0.000 0.913 230 Q CB 0.986 29.812 28.738 0.148 0.000 1.175 230 Q HN 0.130 nan 8.270 nan 0.000 0.540 231 R N 1.514 122.101 120.500 0.144 0.000 2.515 231 R HA -0.001 4.333 4.340 -0.009 0.000 0.294 231 R C 0.561 176.892 176.300 0.052 0.000 1.021 231 R CA 0.096 56.288 56.100 0.153 0.000 1.081 231 R CB 0.077 30.474 30.300 0.162 0.000 1.263 231 R HN 0.663 nan 8.270 nan 0.000 0.557 232 D N -0.038 120.367 120.400 0.009 0.000 2.219 232 D HA -0.108 4.527 4.640 -0.009 0.000 0.205 232 D C 1.522 177.811 176.300 -0.018 0.000 0.970 232 D CA 1.229 55.211 54.000 -0.029 0.000 0.851 232 D CB -0.290 40.495 40.800 -0.026 0.000 0.943 232 D HN 0.225 nan 8.370 nan 0.000 0.488 233 G N 0.832 109.604 108.800 -0.047 0.000 2.448 233 G HA2 -0.083 3.871 3.960 -0.009 0.000 0.218 233 G HA3 -0.083 3.871 3.960 -0.009 0.000 0.218 233 G C 1.853 176.826 174.900 0.123 0.000 1.135 233 G CA 0.174 45.270 45.100 -0.006 0.000 0.784 233 G HN 0.292 nan 8.290 nan 0.000 0.543 234 I N 0.942 121.565 120.570 0.087 0.000 2.406 234 I HA -0.040 4.125 4.170 -0.009 0.000 0.249 234 I C 3.168 179.362 176.117 0.129 0.000 1.122 234 I CA 0.760 62.166 61.300 0.176 0.000 1.431 234 I CB -0.022 38.111 38.000 0.222 0.000 1.087 234 I HN 0.230 nan 8.210 nan 0.000 0.424 235 A N 0.070 122.904 122.820 0.023 0.000 1.969 235 A HA -0.227 4.087 4.320 -0.009 0.000 0.218 235 A C 2.286 179.853 177.584 -0.029 0.000 1.169 235 A CA 1.526 53.507 52.037 -0.094 0.000 0.635 235 A CB -0.489 18.282 19.000 -0.381 0.000 0.810 235 A HN 0.437 nan 8.150 nan 0.000 0.445 236 E N -1.315 118.900 120.200 0.025 0.000 2.072 236 E HA -0.174 4.170 4.350 -0.009 0.000 0.191 236 E C 1.745 178.315 176.600 -0.050 0.000 0.985 236 E CA 1.137 57.571 56.400 0.057 0.000 0.801 236 E CB -0.222 29.575 29.700 0.163 0.000 0.750 236 E HN 0.573 nan 8.360 nan 0.000 0.452 237 F N 1.186 120.953 119.950 -0.305 0.000 2.171 237 F HA -0.089 4.424 4.527 -0.025 0.000 0.300 237 F C 2.030 177.679 175.800 -0.251 0.000 1.090 237 F CA 1.449 59.103 58.000 -0.576 0.000 1.293 237 F CB -0.461 38.220 39.000 -0.531 0.000 1.013 237 F HN 0.040 nan 8.300 nan 0.000 0.486 238 A N -0.185 122.532 122.820 -0.173 0.000 1.969 238 A HA -0.192 4.122 4.320 -0.009 0.000 0.218 238 A C 1.995 179.471 177.584 -0.180 0.000 1.169 238 A CA 1.637 53.557 52.037 -0.195 0.000 0.635 238 A CB -1.113 17.872 19.000 -0.025 0.000 0.810 238 A HN 0.539 nan 8.150 nan 0.000 0.445 239 N N 0.069 118.704 118.700 -0.107 0.000 2.120 239 N HA -0.096 4.638 4.740 -0.009 0.000 0.188 239 N C 1.583 176.993 175.510 -0.167 0.000 1.024 239 N CA 1.483 54.489 53.050 -0.074 0.000 0.852 239 N CB -0.320 38.174 38.487 0.011 0.000 1.003 239 N HN 0.459 nan 8.380 nan 0.000 0.424 240 L N -0.297 120.778 121.223 -0.247 0.000 2.012 240 L HA -0.169 4.165 4.340 -0.009 0.000 0.210 240 L C 1.966 178.631 176.870 -0.343 0.000 1.073 240 L CA 0.683 55.348 54.840 -0.292 0.000 0.748 240 L CB -0.576 41.282 42.059 -0.334 0.000 0.891 240 L HN 0.276 nan 8.230 nan 0.000 0.431 241 L N -0.403 120.557 121.223 -0.439 0.000 2.043 241 L HA -0.261 4.074 4.340 -0.009 0.000 0.212 241 L C 2.791 179.536 176.870 -0.209 0.000 1.075 241 L CA 1.936 56.564 54.840 -0.353 0.000 0.752 241 L CB -1.156 40.664 42.059 -0.398 0.000 0.891 241 L HN 0.204 nan 8.230 nan 0.000 0.432 242 S N -1.735 113.854 115.700 -0.185 0.000 2.470 242 S HA -0.026 4.438 4.470 -0.009 0.000 0.225 242 S C 1.918 176.435 174.600 -0.139 0.000 1.006 242 S CA 0.112 58.241 58.200 -0.119 0.000 0.934 242 S CB -0.044 63.100 63.200 -0.093 0.000 0.778 242 S HN 0.197 nan 8.310 nan 0.000 0.517 243 L N 1.571 122.655 121.223 -0.231 0.000 2.046 243 L HA 0.011 4.346 4.340 -0.009 0.000 0.208 243 L C 2.426 178.993 176.870 -0.505 0.000 1.077 243 L CA 1.392 56.009 54.840 -0.371 0.000 0.747 243 L CB -1.014 40.737 42.059 -0.514 0.000 0.896 243 L HN 0.193 nan 8.230 nan 0.000 0.432 244 V N -0.714 118.951 119.914 -0.416 0.000 2.270 244 V HA -0.281 3.833 4.120 -0.009 0.000 0.245 244 V C 2.578 178.663 176.094 -0.015 0.000 1.043 244 V CA 2.088 64.284 62.300 -0.172 0.000 1.014 244 V CB -1.231 30.538 31.823 -0.089 0.000 0.645 244 V HN 0.659 nan 8.190 nan 0.000 0.447 245 T N -1.083 113.460 114.554 -0.019 0.000 2.833 245 T HA -0.106 4.238 4.350 -0.009 0.000 0.269 245 T C 1.947 176.683 174.700 0.060 0.000 1.054 245 T CA 1.491 63.617 62.100 0.044 0.000 1.135 245 T CB -0.839 68.068 68.868 0.065 0.000 0.869 245 T HN 0.492 nan 8.240 nan 0.000 0.466 246 G N 0.963 109.782 108.800 0.033 0.000 2.422 246 G HA2 -0.117 3.838 3.960 -0.009 0.000 0.218 246 G HA3 -0.117 3.838 3.960 -0.009 0.000 0.218 246 G C 1.658 176.622 174.900 0.107 0.000 1.140 246 G CA 1.195 46.330 45.100 0.058 0.000 0.775 246 G HN 0.525 nan 8.290 nan 0.000 0.545 247 T N 1.324 115.967 114.554 0.148 0.000 2.770 247 T HA 0.029 4.373 4.350 -0.009 0.000 0.263 247 T C 2.388 177.203 174.700 0.193 0.000 1.039 247 T CA 0.593 62.819 62.100 0.209 0.000 1.142 247 T CB -0.173 68.881 68.868 0.310 0.000 0.868 247 T HN 0.138 nan 8.240 nan 0.000 0.435 248 L N 0.722 122.045 121.223 0.168 0.000 2.201 248 L HA 0.034 4.369 4.340 -0.009 0.000 0.212 248 L C 2.874 179.835 176.870 0.151 0.000 1.105 248 L CA 1.031 55.987 54.840 0.193 0.000 0.775 248 L CB -0.789 41.366 42.059 0.159 0.000 0.913 248 L HN 0.346 nan 8.230 nan 0.000 0.440 249 G N -0.281 108.583 108.800 0.108 0.000 2.403 249 G HA2 -0.216 3.738 3.960 -0.009 0.000 0.216 249 G HA3 -0.216 3.738 3.960 -0.009 0.000 0.216 249 G C 1.724 176.659 174.900 0.058 0.000 1.154 249 G CA 0.175 45.313 45.100 0.064 0.000 0.784 249 G HN 0.120 nan 8.290 nan 0.000 0.538 250 K N 0.424 120.891 120.400 0.111 0.000 2.057 250 K HA -0.095 4.219 4.320 -0.009 0.000 0.207 250 K C 2.134 178.822 176.600 0.147 0.000 1.049 250 K CA 1.075 57.450 56.287 0.145 0.000 0.931 250 K CB -0.500 32.120 32.500 0.202 0.000 0.714 250 K HN 0.361 nan 8.250 nan 0.000 0.440 251 F N 0.882 120.776 119.950 -0.093 0.000 2.069 251 F HA -0.176 4.343 4.527 -0.012 0.000 0.298 251 F C 2.053 177.613 175.800 -0.400 0.000 1.113 251 F CA 1.938 59.640 58.000 -0.497 0.000 1.214 251 F CB -0.601 38.081 39.000 -0.529 0.000 0.978 251 F HN 0.132 nan 8.300 nan 0.000 0.474 252 G N -0.556 107.960 108.800 -0.473 0.000 2.442 252 G HA2 -0.359 3.596 3.960 -0.009 0.000 0.219 252 G HA3 -0.359 3.596 3.960 -0.009 0.000 0.219 252 G C 1.353 176.082 174.900 -0.286 0.000 1.141 252 G CA 0.967 45.779 45.100 -0.480 0.000 0.763 252 G HN 0.444 nan 8.290 nan 0.000 0.554 253 Q N 0.603 120.319 119.800 -0.140 0.000 2.119 253 Q HA -0.057 4.277 4.340 -0.009 0.000 0.201 253 Q C 1.993 177.965 176.000 -0.047 0.000 0.972 253 Q CA 1.770 57.533 55.803 -0.067 0.000 0.847 253 Q CB -0.284 28.451 28.738 -0.005 0.000 0.903 253 Q HN 0.379 nan 8.270 nan 0.000 0.433 254 D N -0.280 120.120 120.400 0.000 0.000 2.097 254 D HA -0.136 4.498 4.640 -0.009 0.000 0.195 254 D C 1.643 177.947 176.300 0.008 0.000 0.989 254 D CA 1.045 55.107 54.000 0.104 0.000 0.827 254 D CB -0.110 40.944 40.800 0.424 0.000 0.966 254 D HN 0.279 nan 8.370 nan 0.000 0.456 255 I N 1.048 121.504 120.570 -0.189 0.000 2.315 255 I HA -0.149 4.015 4.170 -0.009 0.000 0.248 255 I C 2.393 178.415 176.117 -0.159 0.000 1.117 255 I CA 0.592 61.756 61.300 -0.227 0.000 1.404 255 I CB -1.294 36.402 38.000 -0.506 0.000 1.071 255 I HN -0.113 nan 8.210 nan 0.000 0.419 256 A N 1.070 123.792 122.820 -0.164 0.000 1.902 256 A HA -0.170 4.145 4.320 -0.009 0.000 0.217 256 A C 2.408 179.941 177.584 -0.086 0.000 1.181 256 A CA 1.396 53.362 52.037 -0.117 0.000 0.623 256 A CB -0.842 18.093 19.000 -0.108 0.000 0.818 256 A HN 0.392 nan 8.150 nan 0.000 0.443 257 L N -1.274 119.901 121.223 -0.079 0.000 2.093 257 L HA -0.160 4.174 4.340 -0.009 0.000 0.208 257 L C 2.853 179.665 176.870 -0.097 0.000 1.085 257 L CA 1.262 56.045 54.840 -0.095 0.000 0.755 257 L CB -0.383 41.611 42.059 -0.109 0.000 0.904 257 L HN 0.418 nan 8.230 nan 0.000 0.435 258 M N -0.862 118.705 119.600 -0.055 0.000 2.132 258 M HA -0.176 4.299 4.480 -0.009 0.000 0.263 258 M C 2.506 178.792 176.300 -0.024 0.000 1.065 258 M CA 1.808 57.096 55.300 -0.020 0.000 1.122 258 M CB -0.472 32.153 32.600 0.042 0.000 1.365 258 M HN 0.310 nan 8.290 nan 0.000 0.411 259 A N 0.076 122.873 122.820 -0.039 0.000 1.972 259 A HA -0.220 4.095 4.320 -0.009 0.000 0.219 259 A C 1.929 179.491 177.584 -0.037 0.000 1.169 259 A CA 2.045 54.060 52.037 -0.038 0.000 0.635 259 A CB -0.710 18.257 19.000 -0.056 0.000 0.810 259 A HN 0.590 nan 8.150 nan 0.000 0.446 260 E N -0.039 120.132 120.200 -0.048 0.000 2.046 260 E HA -0.127 4.218 4.350 -0.009 0.000 0.190 260 E C 1.810 178.387 176.600 -0.037 0.000 0.982 260 E CA 1.224 57.597 56.400 -0.045 0.000 0.800 260 E CB -0.268 29.398 29.700 -0.057 0.000 0.756 260 E HN 0.625 nan 8.360 nan 0.000 0.449 261 I N -0.203 120.339 120.570 -0.047 0.000 2.179 261 I HA -0.122 4.042 4.170 -0.009 0.000 0.242 261 I C 2.133 178.250 176.117 0.000 0.000 1.088 261 I CA 1.342 62.626 61.300 -0.026 0.000 1.357 261 I CB -0.347 37.629 38.000 -0.040 0.000 1.051 261 I HN 0.558 nan 8.210 nan 0.000 0.409 262 G N 0.235 109.036 108.800 0.003 0.000 2.268 262 G HA2 -0.347 3.607 3.960 -0.009 0.000 0.240 262 G HA3 -0.347 3.607 3.960 -0.009 0.000 0.240 262 G C 1.207 176.121 174.900 0.023 0.000 1.010 262 G CA 0.645 45.751 45.100 0.010 0.000 0.618 262 G HN 0.451 nan 8.290 nan 0.000 0.516 263 S N -0.139 115.582 115.700 0.036 0.000 2.489 263 S HA 0.248 4.713 4.470 -0.009 0.000 0.228 263 S C 1.162 175.791 174.600 0.049 0.000 0.995 263 S CA 1.463 59.689 58.200 0.042 0.000 0.934 263 S CB 0.177 63.407 63.200 0.050 0.000 0.771 263 S HN 0.573 nan 8.310 nan 0.000 0.522 264 E N 0.256 120.491 120.200 0.058 0.000 2.887 264 E HA 0.535 4.879 4.350 -0.009 0.000 0.206 264 E C -0.779 175.863 176.600 0.071 0.000 0.983 264 E CA -0.122 56.319 56.400 0.069 0.000 1.141 264 E CB 0.909 30.663 29.700 0.090 0.000 1.061 264 E HN 0.494 nan 8.360 nan 0.000 0.468 265 I N 0.198 120.802 120.570 0.055 0.000 2.787 265 I HA 0.354 4.519 4.170 -0.009 0.000 0.294 265 I C -1.782 174.357 176.117 0.036 0.000 1.365 265 I CA -0.827 60.506 61.300 0.055 0.000 1.029 265 I CB 1.842 39.876 38.000 0.055 0.000 1.313 265 I HN -0.113 nan 8.210 nan 0.000 0.431 266 R N 7.042 127.563 120.500 0.036 0.000 2.480 266 R HA 0.716 5.051 4.340 -0.009 0.000 0.306 266 R C -2.101 174.210 176.300 0.018 0.000 0.958 266 R CA -0.603 55.512 56.100 0.024 0.000 0.861 266 R CB 1.606 31.921 30.300 0.025 0.000 1.171 266 R HN 0.592 nan 8.270 nan 0.000 0.445 267 L N 2.566 123.792 121.223 0.005 0.000 2.365 267 L HA 0.394 4.728 4.340 -0.009 0.000 0.273 267 L C -0.034 176.834 176.870 -0.005 0.000 1.000 267 L CA -0.650 54.188 54.840 -0.004 0.000 0.819 267 L CB 2.378 44.425 42.059 -0.021 0.000 1.284 267 L HN 0.678 nan 8.230 nan 0.000 0.418 268 S N 0.767 116.465 115.700 -0.003 0.000 3.158 268 S HA 0.587 5.051 4.470 -0.009 0.000 0.215 268 S C 0.118 174.712 174.600 -0.010 0.000 1.359 268 S CA -0.625 57.574 58.200 -0.003 0.000 0.974 268 S CB 0.440 63.642 63.200 0.003 0.000 1.336 268 S HN 0.721 nan 8.310 nan 0.000 0.488 282 P HA 0.261 nan 4.420 nan 0.000 0.218 282 P C 1.274 178.513 177.300 -0.102 0.000 1.793 282 P CA 0.064 63.110 63.100 -0.090 0.000 0.941 282 P CB 0.124 31.763 31.700 -0.101 0.000 1.919 283 V N 1.061 120.920 119.914 -0.092 0.000 2.278 283 V HA -0.327 3.787 4.120 -0.009 0.000 0.251 283 V C 2.288 178.303 176.094 -0.132 0.000 1.062 283 V CA 2.144 64.382 62.300 -0.102 0.000 1.038 283 V CB -0.868 30.897 31.823 -0.097 0.000 0.646 283 V HN 0.341 nan 8.190 nan 0.000 0.447 284 N N 0.094 118.711 118.700 -0.138 0.000 2.166 284 N HA -0.111 4.623 4.740 -0.009 0.000 0.186 284 N C 1.849 177.253 175.510 -0.176 0.000 1.019 284 N CA 1.635 54.593 53.050 -0.154 0.000 0.856 284 N CB -0.533 37.876 38.487 -0.130 0.000 0.993 284 N HN 0.529 nan 8.380 nan 0.000 0.426 285 A N 1.319 124.019 122.820 -0.201 0.000 1.877 285 A HA -0.139 4.176 4.320 -0.009 0.000 0.216 285 A C 2.092 179.574 177.584 -0.171 0.000 1.186 285 A CA 1.375 53.262 52.037 -0.249 0.000 0.620 285 A CB -0.494 18.347 19.000 -0.264 0.000 0.822 285 A HN 0.332 nan 8.150 nan 0.000 0.443 286 E N -0.809 119.316 120.200 -0.125 0.000 2.077 286 E HA -0.127 4.217 4.350 -0.009 0.000 0.193 286 E C 2.031 178.596 176.600 -0.057 0.000 0.989 286 E CA 1.548 57.900 56.400 -0.080 0.000 0.800 286 E CB -0.334 29.327 29.700 -0.065 0.000 0.746 286 E HN 0.598 nan 8.360 nan 0.000 0.452 287 T N 1.672 116.173 114.554 -0.088 0.000 2.788 287 T HA -0.124 4.220 4.350 -0.009 0.000 0.268 287 T C 1.924 176.612 174.700 -0.020 0.000 1.044 287 T CA 0.777 62.827 62.100 -0.085 0.000 1.139 287 T CB -0.133 68.584 68.868 -0.250 0.000 0.867 287 T HN 0.101 nan 8.240 nan 0.000 0.454 288 L N 0.617 121.813 121.223 -0.045 0.000 2.056 288 L HA -0.073 4.261 4.340 -0.009 0.000 0.207 288 L C 2.657 179.543 176.870 0.027 0.000 1.078 288 L CA 0.882 55.720 54.840 -0.003 0.000 0.749 288 L CB -0.743 41.289 42.059 -0.044 0.000 0.901 288 L HN 0.161 nan 8.230 nan 0.000 0.433 289 V N -0.654 119.262 119.914 0.002 0.000 2.295 289 V HA -0.273 3.841 4.120 -0.009 0.000 0.246 289 V C 2.568 178.698 176.094 0.060 0.000 1.049 289 V CA 2.287 64.602 62.300 0.024 0.000 1.024 289 V CB -0.880 30.944 31.823 0.001 0.000 0.648 289 V HN 0.456 nan 8.190 nan 0.000 0.447 290 T N 0.744 115.337 114.554 0.066 0.000 2.635 290 T HA -0.223 4.121 4.350 -0.009 0.000 0.267 290 T C 1.862 176.655 174.700 0.156 0.000 1.040 290 T CA 1.919 64.080 62.100 0.101 0.000 1.156 290 T CB -0.380 68.559 68.868 0.119 0.000 0.863 290 T HN 0.317 nan 8.240 nan 0.000 0.430 291 L N 0.448 121.775 121.223 0.173 0.000 2.141 291 L HA -0.035 4.299 4.340 -0.009 0.000 0.209 291 L C 3.005 180.013 176.870 0.230 0.000 1.094 291 L CA 0.944 55.926 54.840 0.237 0.000 0.763 291 L CB -0.666 41.530 42.059 0.228 0.000 0.908 291 L HN 0.248 nan 8.230 nan 0.000 0.437 292 A N 0.380 123.290 122.820 0.149 0.000 1.858 292 A HA -0.190 4.125 4.320 -0.009 0.000 0.216 292 A C 2.379 180.028 177.584 0.108 0.000 1.190 292 A CA 1.398 53.502 52.037 0.110 0.000 0.617 292 A CB -0.437 18.610 19.000 0.079 0.000 0.827 292 A HN 0.309 nan 8.150 nan 0.000 0.443 293 R N -1.992 118.576 120.500 0.113 0.000 2.189 293 R HA -0.052 4.282 4.340 -0.009 0.000 0.223 293 R C 1.915 178.288 176.300 0.121 0.000 1.092 293 R CA 1.169 57.323 56.100 0.091 0.000 0.989 293 R CB -0.495 29.851 30.300 0.076 0.000 0.876 293 R HN 0.617 nan 8.270 nan 0.000 0.457 294 F N 2.273 122.242 119.950 0.031 0.000 2.060 294 F HA -0.130 4.390 4.527 -0.013 0.000 0.295 294 F C 1.793 177.611 175.800 0.030 0.000 1.120 294 F CA 1.544 59.565 58.000 0.034 0.000 1.205 294 F CB -0.476 38.566 39.000 0.070 0.000 0.986 294 F HN -0.060 nan 8.300 nan 0.000 0.470 295 N N -0.115 118.622 118.700 0.063 0.000 2.289 295 N HA -0.134 4.601 4.740 -0.009 0.000 0.184 295 N C 1.835 177.280 175.510 -0.108 0.000 1.016 295 N CA 0.648 53.649 53.050 -0.081 0.000 0.872 295 N CB -0.236 38.271 38.487 0.033 0.000 0.973 295 N HN 0.387 nan 8.380 nan 0.000 0.433 296 A N 0.473 123.260 122.820 -0.055 0.000 2.015 296 A HA -0.045 4.269 4.320 -0.009 0.000 0.219 296 A C 2.261 179.792 177.584 -0.088 0.000 1.163 296 A CA 0.899 52.901 52.037 -0.058 0.000 0.646 296 A CB -0.232 18.755 19.000 -0.023 0.000 0.806 296 A HN 0.090 nan 8.150 nan 0.000 0.448 297 V N -0.200 119.638 119.914 -0.127 0.000 2.446 297 V HA -0.149 3.965 4.120 -0.009 0.000 0.244 297 V C 2.485 178.471 176.094 -0.180 0.000 1.039 297 V CA 1.631 63.846 62.300 -0.143 0.000 1.045 297 V CB -0.520 31.217 31.823 -0.144 0.000 0.681 297 V HN 0.549 nan 8.190 nan 0.000 0.459 298 Q N -0.566 119.064 119.800 -0.283 0.000 2.297 298 Q HA -0.066 4.268 4.340 -0.009 0.000 0.204 298 Q C 2.138 178.069 176.000 -0.116 0.000 0.962 298 Q CA 1.011 56.665 55.803 -0.248 0.000 0.879 298 Q CB -0.515 27.995 28.738 -0.379 0.000 0.947 298 Q HN 0.566 nan 8.270 nan 0.000 0.462 299 I N 1.037 121.552 120.570 -0.091 0.000 2.335 299 I HA -0.232 3.932 4.170 -0.009 0.000 0.251 299 I C 2.276 178.420 176.117 0.045 0.000 1.129 299 I CA 1.165 62.461 61.300 -0.007 0.000 1.402 299 I CB -0.543 37.436 38.000 -0.036 0.000 1.069 299 I HN 0.049 nan 8.210 nan 0.000 0.424 300 S N 0.125 115.808 115.700 -0.029 0.000 2.383 300 S HA -0.180 4.285 4.470 -0.009 0.000 0.229 300 S C 2.258 176.884 174.600 0.043 0.000 1.030 300 S CA 1.375 59.568 58.200 -0.012 0.000 1.002 300 S CB -0.511 62.663 63.200 -0.043 0.000 0.829 300 S HN 0.634 nan 8.310 nan 0.000 0.467 301 A N 0.658 123.489 122.820 0.018 0.000 1.969 301 A HA 0.141 4.455 4.320 -0.009 0.000 0.218 301 A C 2.053 179.671 177.584 0.057 0.000 1.169 301 A CA 1.111 53.162 52.037 0.024 0.000 0.635 301 A CB -0.536 18.460 19.000 -0.007 0.000 0.810 301 A HN 0.557 nan 8.150 nan 0.000 0.445 302 L N -1.492 119.780 121.223 0.081 0.000 2.313 302 L HA -0.043 4.292 4.340 -0.009 0.000 0.214 302 L C 2.370 179.263 176.870 0.039 0.000 1.119 302 L CA 0.724 55.608 54.840 0.073 0.000 0.809 302 L CB -0.395 41.706 42.059 0.071 0.000 0.933 302 L HN 0.463 nan 8.230 nan 0.000 0.449 303 H N -0.706 118.374 119.070 0.016 0.000 2.384 303 H HA -0.026 4.523 4.556 -0.010 0.000 0.300 303 H C 1.957 177.296 175.328 0.019 0.000 1.057 303 H CA 0.784 56.843 56.048 0.018 0.000 1.370 303 H CB 0.378 30.143 29.762 0.005 0.000 1.417 303 H HN 0.322 nan 8.280 nan 0.000 0.527 304 Q N 0.650 120.523 119.800 0.122 0.000 2.152 304 Q HA -0.089 4.245 4.340 -0.009 0.000 0.206 304 Q C 2.098 178.127 176.000 0.049 0.000 0.985 304 Q CA 0.858 56.701 55.803 0.066 0.000 0.863 304 Q CB -0.420 28.343 28.738 0.041 0.000 0.904 304 Q HN 0.198 nan 8.270 nan 0.000 0.422 305 S N 0.764 116.493 115.700 0.049 0.000 2.660 305 S HA 0.069 4.533 4.470 -0.009 0.000 0.228 305 S C 1.775 176.404 174.600 0.049 0.000 0.966 305 S CA 0.030 58.261 58.200 0.051 0.000 0.940 305 S CB -0.115 63.127 63.200 0.070 0.000 0.773 305 S HN 0.273 nan 8.310 nan 0.000 0.535 306 L N 0.529 121.769 121.223 0.029 0.000 2.156 306 L HA 0.040 4.375 4.340 -0.009 0.000 0.208 306 L C 0.563 177.450 176.870 0.030 0.000 1.095 306 L CA 0.574 55.425 54.840 0.018 0.000 0.770 306 L CB -0.231 41.822 42.059 -0.010 0.000 0.914 306 L HN 0.109 nan 8.230 nan 0.000 0.439 307 V N 1.739 121.671 119.914 0.031 0.000 2.302 307 V HA 0.029 4.144 4.120 -0.009 0.000 0.244 307 V C 0.020 176.129 176.094 0.026 0.000 1.160 307 V CA 0.249 62.564 62.300 0.026 0.000 1.127 307 V CB -0.322 31.515 31.823 0.023 0.000 1.253 307 V HN 0.305 nan 8.190 nan 0.000 0.496 308 Q N 3.952 123.767 119.800 0.026 0.000 2.381 308 Q HA 0.284 4.618 4.340 -0.009 0.000 0.263 308 Q C 0.118 176.123 176.000 0.009 0.000 1.030 308 Q CA -0.505 55.311 55.803 0.021 0.000 0.772 308 Q CB 1.906 30.662 28.738 0.030 0.000 1.232 308 Q HN 0.784 nan 8.270 nan 0.000 0.476 309 E N 3.838 124.040 120.200 0.004 0.000 2.366 309 E HA 0.065 4.410 4.350 -0.009 0.000 0.266 309 E C -0.206 176.390 176.600 -0.008 0.000 1.051 309 E CA 0.137 56.537 56.400 -0.000 0.000 0.884 309 E CB 1.065 30.765 29.700 -0.000 0.000 1.006 309 E HN 0.647 nan 8.360 nan 0.000 0.417 310 Q N 0.751 120.547 119.800 -0.008 0.000 1.261 310 Q HA -0.285 4.049 4.340 -0.009 0.000 0.355 310 Q C 0.599 176.589 176.000 -0.017 0.000 0.992 310 Q CA 1.808 57.604 55.803 -0.013 0.000 0.652 310 Q CB -1.134 27.595 28.738 -0.014 0.000 4.564 310 Q HN 0.682 nan 8.270 nan 0.000 0.538 311 E N 0.228 120.413 120.200 -0.024 0.000 2.340 311 E HA 0.247 4.591 4.350 -0.009 0.000 0.194 311 E C -0.022 176.544 176.600 -0.056 0.000 0.996 311 E CA 0.659 57.044 56.400 -0.024 0.000 0.869 311 E CB 0.425 30.112 29.700 -0.021 0.000 0.835 311 E HN 0.242 nan 8.360 nan 0.000 0.493 312 R N -0.708 119.741 120.500 -0.084 0.000 2.626 312 R HA 0.457 4.791 4.340 -0.009 0.000 0.274 312 R C -1.494 174.760 176.300 -0.077 0.000 1.031 312 R CA -0.315 55.697 56.100 -0.146 0.000 0.898 312 R CB 1.822 31.992 30.300 -0.217 0.000 1.222 312 R HN -0.051 nan 8.270 nan 0.000 0.455 313 S N 2.029 117.692 115.700 -0.063 0.000 2.664 313 S HA 0.277 4.742 4.470 -0.009 0.000 0.262 313 S C 0.860 175.500 174.600 0.067 0.000 1.229 313 S CA -0.108 58.093 58.200 0.001 0.000 1.151 313 S CB 1.062 64.265 63.200 0.006 0.000 1.054 313 S HN 0.837 nan 8.310 nan 0.000 0.483 314 G N 3.417 112.262 108.800 0.075 0.000 2.469 314 G HA2 -0.179 3.775 3.960 -0.009 0.000 0.219 314 G HA3 -0.179 3.775 3.960 -0.009 0.000 0.219 314 G C 1.573 176.439 174.900 -0.057 0.000 1.150 314 G CA 1.058 46.194 45.100 0.059 0.000 0.763 314 G HN 0.926 nan 8.290 nan 0.000 0.561 315 A N 0.854 123.651 122.820 -0.038 0.000 1.865 315 A HA 0.114 4.429 4.320 -0.009 0.000 0.217 315 A C 2.746 180.298 177.584 -0.052 0.000 1.191 315 A CA 2.344 54.347 52.037 -0.056 0.000 0.623 315 A CB -1.219 17.763 19.000 -0.029 0.000 0.826 315 A HN 0.580 nan 8.150 nan 0.000 0.444 316 G N -2.008 106.791 108.800 -0.001 0.000 2.404 316 G HA2 -0.235 3.719 3.960 -0.009 0.000 0.215 316 G HA3 -0.235 3.719 3.960 -0.009 0.000 0.215 316 G C 1.369 176.302 174.900 0.055 0.000 1.174 316 G CA 1.040 46.156 45.100 0.027 0.000 0.780 316 G HN 0.603 nan 8.290 nan 0.000 0.537 317 W N 1.395 122.589 121.300 -0.176 0.000 2.318 317 W HA -0.061 4.592 4.660 -0.011 0.000 0.313 317 W C 2.595 178.782 176.519 -0.554 0.000 1.221 317 W CA 1.556 58.755 57.345 -0.243 0.000 1.266 317 W CB -0.433 28.889 29.460 -0.231 0.000 1.150 317 W HN 0.180 nan 8.180 nan 0.000 0.496 318 M N -0.301 118.843 119.600 -0.760 0.000 2.374 318 M HA -0.171 4.304 4.480 -0.009 0.000 0.264 318 M C 2.153 178.160 176.300 -0.488 0.000 1.067 318 M CA 0.901 55.478 55.300 -1.204 0.000 1.103 318 M CB -0.575 31.458 32.600 -0.946 0.000 1.402 318 M HN 0.014 nan 8.290 nan 0.000 0.444 319 L N 0.338 121.416 121.223 -0.241 0.000 2.201 319 L HA -0.189 4.146 4.340 -0.009 0.000 0.212 319 L C 1.830 178.698 176.870 -0.004 0.000 1.105 319 L CA 1.553 56.344 54.840 -0.082 0.000 0.775 319 L CB -0.204 41.832 42.059 -0.038 0.000 0.913 319 L HN 0.383 nan 8.230 nan 0.000 0.440 320 E N -1.064 119.152 120.200 0.026 0.000 2.152 320 E HA -0.217 4.128 4.350 -0.009 0.000 0.192 320 E C 1.909 178.663 176.600 0.256 0.000 0.983 320 E CA 0.980 57.478 56.400 0.163 0.000 0.818 320 E CB -0.105 29.759 29.700 0.274 0.000 0.758 320 E HN 0.492 nan 8.360 nan 0.000 0.467 321 W N 0.691 121.955 121.300 -0.061 0.000 2.358 321 W HA -0.095 4.562 4.660 -0.006 0.000 0.303 321 W C 1.950 178.430 176.519 -0.065 0.000 1.208 321 W CA 0.252 57.542 57.345 -0.093 0.000 1.274 321 W CB -0.971 28.378 29.460 -0.185 0.000 1.138 321 W HN 0.122 nan 8.180 nan 0.000 0.515 322 L N 0.111 121.439 121.223 0.175 0.000 2.093 322 L HA -0.139 4.196 4.340 -0.009 0.000 0.208 322 L C 2.420 179.324 176.870 0.057 0.000 1.085 322 L CA 2.590 57.483 54.840 0.088 0.000 0.755 322 L CB -1.492 40.593 42.059 0.043 0.000 0.904 322 L HN 0.140 nan 8.230 nan 0.000 0.435 323 T N -5.795 108.790 114.554 0.052 0.000 2.987 323 T HA 0.047 4.391 4.350 -0.009 0.000 0.248 323 T C 1.696 176.398 174.700 0.003 0.000 0.997 323 T CA 0.169 62.279 62.100 0.017 0.000 1.013 323 T CB -0.412 68.454 68.868 -0.004 0.000 1.077 323 T HN 0.037 nan 8.240 nan 0.000 0.483 324 L N 2.497 123.740 121.223 0.034 0.000 2.056 324 L HA 0.258 4.593 4.340 -0.009 0.000 0.207 324 L C -1.012 175.802 176.870 -0.092 0.000 1.078 324 L CA 1.500 56.361 54.840 0.034 0.000 0.749 324 L CB -0.929 41.219 42.059 0.148 0.000 0.901 324 L HN 0.096 nan 8.230 nan 0.000 0.433 325 P HA -0.181 nan 4.420 nan 0.000 0.218 325 P C 1.353 178.311 177.300 -0.569 0.000 1.148 325 P CA 1.387 63.983 63.100 -0.839 0.000 0.822 325 P CB -0.010 31.144 31.700 -0.911 0.000 0.784 326 Q N -1.760 117.899 119.800 -0.235 0.000 2.230 326 Q HA 0.005 4.340 4.340 -0.009 0.000 0.202 326 Q C 2.092 178.098 176.000 0.010 0.000 0.963 326 Q CA 0.979 56.736 55.803 -0.077 0.000 0.866 326 Q CB -0.343 28.542 28.738 0.244 0.000 0.931 326 Q HN 0.301 nan 8.270 nan 0.000 0.452 327 M N -0.383 119.209 119.600 -0.014 0.000 2.156 327 M HA -0.127 4.348 4.480 -0.009 0.000 0.264 327 M C 2.347 178.614 176.300 -0.056 0.000 1.067 327 M CA 1.074 56.371 55.300 -0.006 0.000 1.131 327 M CB -0.169 32.399 32.600 -0.053 0.000 1.368 327 M HN 0.233 nan 8.290 nan 0.000 0.416 328 V N -0.764 119.108 119.914 -0.069 0.000 2.453 328 V HA -0.176 3.938 4.120 -0.009 0.000 0.247 328 V C 1.920 177.981 176.094 -0.056 0.000 1.048 328 V CA 2.366 64.665 62.300 -0.001 0.000 1.049 328 V CB -0.686 31.277 31.823 0.234 0.000 0.672 328 V HN 0.419 nan 8.190 nan 0.000 0.457 329 T N 1.134 115.560 114.554 -0.212 0.000 2.708 329 T HA -0.051 4.294 4.350 -0.009 0.000 0.266 329 T C 2.144 176.552 174.700 -0.487 0.000 1.037 329 T CA 1.886 63.752 62.100 -0.391 0.000 1.146 329 T CB -0.677 67.794 68.868 -0.661 0.000 0.865 329 T HN 0.767 nan 8.240 nan 0.000 0.435 330 A N 1.344 123.899 122.820 -0.441 0.000 1.940 330 A HA -0.156 4.158 4.320 -0.009 0.000 0.219 330 A C 2.536 180.149 177.584 0.047 0.000 1.176 330 A CA 2.182 54.190 52.037 -0.048 0.000 0.631 330 A CB -1.262 17.930 19.000 0.320 0.000 0.814 330 A HN 0.498 nan 8.150 nan 0.000 0.446 331 T N -0.401 114.154 114.554 0.002 0.000 2.746 331 T HA -0.028 4.316 4.350 -0.009 0.000 0.267 331 T C 1.957 176.670 174.700 0.022 0.000 1.039 331 T CA 1.438 63.543 62.100 0.009 0.000 1.142 331 T CB -0.595 68.251 68.868 -0.037 0.000 0.866 331 T HN 0.578 nan 8.240 nan 0.000 0.444 332 G N 0.889 109.693 108.800 0.007 0.000 2.403 332 G HA2 -0.155 3.799 3.960 -0.009 0.000 0.216 332 G HA3 -0.155 3.799 3.960 -0.009 0.000 0.216 332 G C 1.701 176.621 174.900 0.034 0.000 1.154 332 G CA 1.195 46.309 45.100 0.024 0.000 0.784 332 G HN 0.438 nan 8.290 nan 0.000 0.538 333 T N 0.541 115.118 114.554 0.038 0.000 2.777 333 T HA -0.098 4.246 4.350 -0.009 0.000 0.266 333 T C 2.645 177.400 174.700 0.092 0.000 1.040 333 T CA 1.471 63.632 62.100 0.101 0.000 1.141 333 T CB -0.261 68.758 68.868 0.252 0.000 0.868 333 T HN 0.286 nan 8.240 nan 0.000 0.444 334 S N 0.647 116.406 115.700 0.099 0.000 2.383 334 S HA -0.014 4.450 4.470 -0.009 0.000 0.229 334 S C 1.960 176.604 174.600 0.074 0.000 1.030 334 S CA 0.859 59.112 58.200 0.088 0.000 1.002 334 S CB -0.448 62.810 63.200 0.097 0.000 0.829 334 S HN 0.384 nan 8.310 nan 0.000 0.467 335 L N 0.531 121.792 121.223 0.064 0.000 2.056 335 L HA -0.072 4.263 4.340 -0.009 0.000 0.207 335 L C 2.263 179.163 176.870 0.050 0.000 1.078 335 L CA 0.570 55.446 54.840 0.060 0.000 0.749 335 L CB -0.433 41.658 42.059 0.053 0.000 0.901 335 L HN 0.297 nan 8.230 nan 0.000 0.433 336 L N -0.820 120.426 121.223 0.038 0.000 2.017 336 L HA -0.159 4.175 4.340 -0.009 0.000 0.208 336 L C 2.456 179.337 176.870 0.018 0.000 1.073 336 L CA 1.516 56.369 54.840 0.022 0.000 0.745 336 L CB -0.849 41.223 42.059 0.021 0.000 0.894 336 L HN -0.014 nan 8.230 nan 0.000 0.432 337 V N -0.416 119.506 119.914 0.013 0.000 2.407 337 V HA -0.249 3.866 4.120 -0.009 0.000 0.248 337 V C 2.667 178.771 176.094 0.016 0.000 1.055 337 V CA 1.457 63.747 62.300 -0.016 0.000 1.049 337 V CB -1.129 30.659 31.823 -0.058 0.000 0.662 337 V HN 0.488 nan 8.190 nan 0.000 0.455 338 A N -0.662 122.201 122.820 0.073 0.000 1.969 338 A HA -0.162 4.152 4.320 -0.009 0.000 0.218 338 A C 2.210 179.894 177.584 0.167 0.000 1.169 338 A CA 1.356 53.499 52.037 0.177 0.000 0.635 338 A CB -0.326 18.811 19.000 0.228 0.000 0.810 338 A HN 0.517 nan 8.150 nan 0.000 0.445 339 E N -0.094 120.165 120.200 0.098 0.000 2.106 339 E HA -0.149 4.195 4.350 -0.009 0.000 0.192 339 E C 2.191 178.832 176.600 0.069 0.000 0.984 339 E CA 0.818 57.272 56.400 0.089 0.000 0.806 339 E CB -0.273 29.468 29.700 0.068 0.000 0.750 339 E HN 0.583 nan 8.360 nan 0.000 0.458 340 R N 0.278 120.801 120.500 0.039 0.000 2.092 340 R HA -0.112 4.222 4.340 -0.009 0.000 0.231 340 R C 2.439 178.744 176.300 0.008 0.000 1.119 340 R CA 0.700 56.808 56.100 0.013 0.000 0.970 340 R CB -0.264 30.028 30.300 -0.014 0.000 0.864 340 R HN 0.067 nan 8.270 nan 0.000 0.440 341 L N 0.473 121.700 121.223 0.008 0.000 2.027 341 L HA -0.053 4.281 4.340 -0.009 0.000 0.206 341 L C 2.182 179.074 176.870 0.038 0.000 1.074 341 L CA 1.964 56.789 54.840 -0.025 0.000 0.745 341 L CB -0.643 41.346 42.059 -0.116 0.000 0.898 341 L HN 0.101 nan 8.230 nan 0.000 0.433 342 A N -0.378 122.521 122.820 0.131 0.000 1.908 342 A HA -0.109 4.205 4.320 -0.009 0.000 0.218 342 A C 2.353 179.993 177.584 0.094 0.000 1.181 342 A CA 1.692 53.823 52.037 0.157 0.000 0.627 342 A CB -1.163 17.928 19.000 0.152 0.000 0.818 342 A HN 0.561 nan 8.150 nan 0.000 0.445 343 A N -1.240 121.622 122.820 0.070 0.000 2.209 343 A HA -0.053 4.261 4.320 -0.009 0.000 0.212 343 A C 1.929 179.535 177.584 0.036 0.000 1.158 343 A CA 1.259 53.327 52.037 0.052 0.000 0.742 343 A CB -0.340 18.688 19.000 0.047 0.000 0.790 343 A HN 0.677 nan 8.150 nan 0.000 0.472 344 Q N -0.787 119.029 119.800 0.027 0.000 2.376 344 Q HA 0.237 4.571 4.340 -0.009 0.000 0.206 344 Q C -0.257 175.754 176.000 0.018 0.000 0.921 344 Q CA 0.020 55.830 55.803 0.011 0.000 0.911 344 Q CB 0.215 28.946 28.738 -0.013 0.000 1.032 344 Q HN 0.657 nan 8.270 nan 0.000 0.510 345 I N 2.440 123.032 120.570 0.036 0.000 2.406 345 I HA -0.045 4.119 4.170 -0.009 0.000 0.293 345 I C 0.256 176.406 176.117 0.055 0.000 1.101 345 I CA -0.124 61.207 61.300 0.050 0.000 1.334 345 I CB 0.612 38.663 38.000 0.085 0.000 1.421 345 I HN 0.024 nan 8.210 nan 0.000 0.513 346 D N 5.461 125.887 120.400 0.044 0.000 2.305 346 D HA 0.056 4.690 4.640 -0.009 0.000 0.206 346 D C 0.821 177.150 176.300 0.049 0.000 0.974 346 D CA 0.815 54.840 54.000 0.041 0.000 0.871 346 D CB 0.427 41.245 40.800 0.030 0.000 0.947 346 D HN 0.451 nan 8.370 nan 0.000 0.516 347 R N 0.001 120.536 120.500 0.058 0.000 2.561 347 R HA 0.425 4.759 4.340 -0.009 0.000 0.266 347 R C -1.940 174.410 176.300 0.083 0.000 1.091 347 R CA -0.479 55.659 56.100 0.064 0.000 0.927 347 R CB 1.198 31.528 30.300 0.050 0.000 1.240 347 R HN -0.095 nan 8.270 nan 0.000 0.449 348 L N 3.046 124.327 121.223 0.097 0.000 2.365 348 L HA 0.800 5.134 4.340 -0.009 0.000 0.273 348 L C 0.238 177.160 176.870 0.087 0.000 1.000 348 L CA -0.281 54.628 54.840 0.115 0.000 0.819 348 L CB 2.195 44.350 42.059 0.160 0.000 1.284 348 L HN 0.994 nan 8.230 nan 0.000 0.418 349 G N 1.468 110.317 108.800 0.082 0.000 2.479 349 G HA2 0.238 4.192 3.960 -0.009 0.000 0.686 349 G HA3 0.238 4.192 3.960 -0.009 0.000 0.686 349 G C -0.856 174.078 174.900 0.057 0.000 1.295 349 G CA -0.383 44.755 45.100 0.064 0.000 0.922 349 G HN 0.889 nan 8.290 nan 0.000 0.582 350 A N 0.000 122.849 122.820 0.048 0.000 2.254 350 A HA 0.000 4.314 4.320 -0.009 0.000 0.244 350 A CA 0.000 52.062 52.037 0.042 0.000 0.836 350 A CB 0.000 19.021 19.000 0.036 0.000 0.831 350 A HN 0.000 nan 8.150 nan 0.000 0.486