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 1dbz_1_D DATA FIRST_RESID 17 DATA SEQUENCE EIITLTSWLL QQEQKGIIDA ELTIVLSSIS MACKQIASLV QRANISNLTX DATA SEQUENCE XXXXXXXXXE DQKKLDVISN EVFSNCLRSS GRTGIIASEE EDVPVAVEES DATA SEQUENCE YSGNYIVVFD PLDGSSNLDA AVSTGSIFGI YSPNDEXXXX XXXXXXXNTL DATA SEQUENCE GTEEQRCIVN VCQPGSNLLA AGYCMYSSSV IFVLTIGKGV FVFTLDPLYG DATA SEQUENCE EFVLTQENLQ IPKSGKIYSF NEGNYKLWDE NLKKYIDDLK EPGPSGKPYS DATA SEQUENCE ARYIGSLVGD FHRTLLYGGI YGYPRDKKSK NGKLRLLYEC APMSFIVEQA DATA SEQUENCE GGKGSDGHQR VLDIQPTEIH QRVPLYIGST EEVEKVEKYL A 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.634 176.600 0.057 0.000 1.382 17 E CA 0.000 56.426 56.400 0.043 0.000 0.976 17 E CB 0.000 29.720 29.700 0.034 0.000 0.812 18 I N 1.953 122.558 120.570 0.058 0.000 2.416 18 I HA 0.684 4.856 4.170 0.003 0.000 0.288 18 I C 0.292 176.466 176.117 0.095 0.000 1.051 18 I CA -0.425 60.920 61.300 0.076 0.000 1.375 18 I CB -0.071 37.970 38.000 0.069 0.000 1.407 18 I HN 0.467 nan 8.210 nan 0.000 0.516 19 I N 6.344 126.993 120.570 0.130 0.000 2.418 19 I HA 0.437 4.609 4.170 0.003 0.000 0.287 19 I C 0.739 176.995 176.117 0.233 0.000 1.008 19 I CA -0.426 60.982 61.300 0.181 0.000 1.104 19 I CB 1.534 39.670 38.000 0.228 0.000 1.264 19 I HN 0.839 nan 8.210 nan 0.000 0.438 20 T N 2.323 117.003 114.554 0.210 0.000 2.881 20 T HA 0.342 4.693 4.350 0.003 0.000 0.278 20 T C 1.107 175.943 174.700 0.227 0.000 0.982 20 T CA -0.633 61.591 62.100 0.208 0.000 0.989 20 T CB 1.667 70.605 68.868 0.118 0.000 1.058 20 T HN 0.388 nan 8.240 nan 0.000 0.529 21 L N 1.168 122.426 121.223 0.058 0.000 2.012 21 L HA -0.029 4.313 4.340 0.003 0.000 0.210 21 L C 2.623 179.493 176.870 -0.001 0.000 1.073 21 L CA 2.311 57.007 54.840 -0.240 0.000 0.748 21 L CB -1.543 40.186 42.059 -0.550 0.000 0.891 21 L HN 0.970 nan 8.230 nan 0.000 0.431 22 T N -0.965 113.591 114.554 0.003 0.000 2.684 22 T HA -0.170 4.182 4.350 0.003 0.000 0.267 22 T C 1.952 176.686 174.700 0.056 0.000 1.036 22 T CA 1.661 63.770 62.100 0.015 0.000 1.148 22 T CB -0.463 68.403 68.868 -0.002 0.000 0.863 22 T HN 0.429 nan 8.240 nan 0.000 0.436 23 S N 0.233 115.990 115.700 0.094 0.000 2.343 23 S HA -0.135 4.337 4.470 0.003 0.000 0.219 23 S C 1.562 176.231 174.600 0.114 0.000 1.033 23 S CA 1.301 59.556 58.200 0.092 0.000 1.014 23 S CB -0.663 62.606 63.200 0.115 0.000 0.915 23 S HN 0.683 nan 8.310 nan 0.000 0.435 24 W N 2.284 123.599 121.300 0.025 0.000 2.321 24 W HA -0.142 4.520 4.660 0.003 0.000 0.306 24 W C 1.810 178.307 176.519 -0.037 0.000 1.217 24 W CA 1.299 58.658 57.345 0.024 0.000 1.257 24 W CB -0.454 29.106 29.460 0.168 0.000 1.145 24 W HN 0.200 nan 8.180 nan 0.000 0.509 25 L N -0.248 121.066 121.223 0.152 0.000 2.027 25 L HA -0.247 4.095 4.340 0.003 0.000 0.206 25 L C 2.515 179.292 176.870 -0.155 0.000 1.074 25 L CA 1.324 56.148 54.840 -0.027 0.000 0.745 25 L CB -0.990 41.102 42.059 0.054 0.000 0.898 25 L HN 0.043 nan 8.230 nan 0.000 0.433 26 L N -0.812 120.356 121.223 -0.093 0.000 2.131 26 L HA -0.240 4.101 4.340 0.003 0.000 0.210 26 L C 2.694 179.481 176.870 -0.137 0.000 1.092 26 L CA 1.196 55.980 54.840 -0.093 0.000 0.759 26 L CB -0.442 41.586 42.059 -0.052 0.000 0.903 26 L HN 0.356 nan 8.230 nan 0.000 0.435 27 Q N -0.734 118.953 119.800 -0.189 0.000 2.079 27 Q HA -0.217 4.125 4.340 0.003 0.000 0.200 27 Q C 2.293 178.127 176.000 -0.276 0.000 0.974 27 Q CA 1.088 56.762 55.803 -0.215 0.000 0.840 27 Q CB -0.089 28.502 28.738 -0.245 0.000 0.898 27 Q HN 0.487 nan 8.270 nan 0.000 0.430 28 Q N 0.747 120.292 119.800 -0.425 0.000 2.084 28 Q HA -0.192 4.150 4.340 0.003 0.000 0.202 28 Q C 1.780 177.645 176.000 -0.223 0.000 0.978 28 Q CA 1.324 56.879 55.803 -0.413 0.000 0.844 28 Q CB -0.258 28.110 28.738 -0.616 0.000 0.898 28 Q HN 0.505 nan 8.270 nan 0.000 0.426 29 E N 0.593 120.686 120.200 -0.179 0.000 2.150 29 E HA -0.166 4.186 4.350 0.003 0.000 0.193 29 E C 1.907 178.458 176.600 -0.083 0.000 0.985 29 E CA 0.569 56.907 56.400 -0.103 0.000 0.814 29 E CB 0.205 29.857 29.700 -0.080 0.000 0.752 29 E HN 0.388 nan 8.360 nan 0.000 0.466 30 Q N 0.258 120.001 119.800 -0.096 0.000 2.084 30 Q HA -0.152 4.190 4.340 0.003 0.000 0.202 30 Q C 1.857 177.818 176.000 -0.066 0.000 0.978 30 Q CA 1.304 57.065 55.803 -0.071 0.000 0.844 30 Q CB -0.034 28.660 28.738 -0.073 0.000 0.898 30 Q HN 0.193 nan 8.270 nan 0.000 0.426 31 K N -0.525 119.822 120.400 -0.088 0.000 2.555 31 K HA 0.011 4.333 4.320 0.003 0.000 0.193 31 K C 1.004 177.573 176.600 -0.052 0.000 1.032 31 K CA 0.513 56.757 56.287 -0.072 0.000 1.004 31 K CB 0.157 32.600 32.500 -0.095 0.000 0.804 31 K HN 0.376 nan 8.250 nan 0.000 0.496 32 G N 1.553 110.323 108.800 -0.051 0.000 2.155 32 G HA2 -0.282 3.680 3.960 0.003 0.000 0.257 32 G HA3 -0.282 3.680 3.960 0.003 0.000 0.257 32 G C 0.757 175.646 174.900 -0.019 0.000 0.983 32 G CA 0.326 45.409 45.100 -0.027 0.000 0.676 32 G HN 0.327 nan 8.290 nan 0.000 0.528 33 I N 0.270 120.816 120.570 -0.041 0.000 2.394 33 I HA 0.119 4.291 4.170 0.003 0.000 0.251 33 I C 1.571 177.688 176.117 0.001 0.000 1.136 33 I CA 1.577 62.864 61.300 -0.022 0.000 1.425 33 I CB -0.225 37.742 38.000 -0.055 0.000 1.079 33 I HN 0.545 nan 8.210 nan 0.000 0.425 34 I N -2.139 118.420 120.570 -0.019 0.000 2.994 34 I HA 0.441 4.613 4.170 0.003 0.000 0.306 34 I C -1.598 174.521 176.117 0.004 0.000 1.195 34 I CA -1.168 60.136 61.300 0.006 0.000 1.001 34 I CB 2.062 40.051 38.000 -0.019 0.000 1.244 34 I HN -0.183 nan 8.210 nan 0.000 0.437 35 D N 3.202 123.624 120.400 0.037 0.000 2.332 35 D HA 0.467 5.108 4.640 0.003 0.000 0.252 35 D C 1.017 177.323 176.300 0.011 0.000 1.050 35 D CA -0.400 53.624 54.000 0.041 0.000 0.970 35 D CB 1.735 42.595 40.800 0.099 0.000 1.141 35 D HN 0.741 nan 8.370 nan 0.000 0.485 36 A N 0.473 123.300 122.820 0.012 0.000 1.927 36 A HA -0.303 4.019 4.320 0.003 0.000 0.220 36 A C 1.954 179.536 177.584 -0.005 0.000 1.185 36 A CA 2.212 54.248 52.037 -0.003 0.000 0.639 36 A CB -1.036 17.966 19.000 0.004 0.000 0.820 36 A HN 0.820 nan 8.150 nan 0.000 0.451 37 E N -0.877 119.344 120.200 0.035 0.000 2.085 37 E HA -0.212 4.139 4.350 0.003 0.000 0.194 37 E C 1.852 178.404 176.600 -0.080 0.000 0.994 37 E CA 1.454 57.883 56.400 0.049 0.000 0.801 37 E CB -0.178 29.640 29.700 0.198 0.000 0.743 37 E HN 0.478 nan 8.360 nan 0.000 0.453 38 L N 0.544 121.652 121.223 -0.192 0.000 2.240 38 L HA -0.047 4.295 4.340 0.003 0.000 0.211 38 L C 2.132 178.884 176.870 -0.197 0.000 1.106 38 L CA 1.683 56.275 54.840 -0.414 0.000 0.793 38 L CB -0.442 41.323 42.059 -0.491 0.000 0.927 38 L HN 0.076 nan 8.230 nan 0.000 0.446 39 T N -0.236 114.252 114.554 -0.110 0.000 2.821 39 T HA -0.117 4.235 4.350 0.003 0.000 0.267 39 T C 1.979 176.633 174.700 -0.077 0.000 1.046 39 T CA 1.884 63.941 62.100 -0.072 0.000 1.139 39 T CB -0.241 68.594 68.868 -0.055 0.000 0.871 39 T HN 0.298 nan 8.240 nan 0.000 0.454 40 I N 0.725 121.249 120.570 -0.078 0.000 2.252 40 I HA -0.124 4.048 4.170 0.003 0.000 0.245 40 I C 2.450 178.506 176.117 -0.102 0.000 1.102 40 I CA 0.790 62.045 61.300 -0.075 0.000 1.385 40 I CB -0.402 37.569 38.000 -0.049 0.000 1.064 40 I HN 0.096 nan 8.210 nan 0.000 0.414 41 V N 1.198 121.036 119.914 -0.127 0.000 2.261 41 V HA -0.278 3.844 4.120 0.003 0.000 0.246 41 V C 2.395 178.404 176.094 -0.142 0.000 1.047 41 V CA 1.754 63.967 62.300 -0.145 0.000 1.015 41 V CB -0.487 31.227 31.823 -0.181 0.000 0.642 41 V HN 0.360 nan 8.190 nan 0.000 0.446 42 L N -0.204 120.948 121.223 -0.119 0.000 2.131 42 L HA -0.157 4.184 4.340 0.003 0.000 0.210 42 L C 2.662 179.457 176.870 -0.125 0.000 1.092 42 L CA 1.701 56.490 54.840 -0.085 0.000 0.759 42 L CB -0.543 41.523 42.059 0.012 0.000 0.903 42 L HN 0.369 nan 8.230 nan 0.000 0.435 43 S N -0.964 114.662 115.700 -0.124 0.000 2.387 43 S HA -0.135 4.337 4.470 0.003 0.000 0.226 43 S C 2.186 176.701 174.600 -0.142 0.000 1.026 43 S CA 1.507 59.622 58.200 -0.141 0.000 0.972 43 S CB 0.021 63.159 63.200 -0.102 0.000 0.814 43 S HN 0.381 nan 8.310 nan 0.000 0.477 44 S N 1.250 116.865 115.700 -0.140 0.000 2.383 44 S HA 0.084 4.556 4.470 0.003 0.000 0.227 44 S C 1.692 176.195 174.600 -0.163 0.000 1.026 44 S CA 1.077 59.185 58.200 -0.153 0.000 0.981 44 S CB -0.353 62.739 63.200 -0.180 0.000 0.818 44 S HN 0.510 nan 8.310 nan 0.000 0.472 45 I N 2.021 122.487 120.570 -0.174 0.000 2.226 45 I HA -0.196 3.976 4.170 0.003 0.000 0.245 45 I C 2.653 178.749 176.117 -0.035 0.000 1.100 45 I CA 1.408 62.617 61.300 -0.151 0.000 1.374 45 I CB -0.444 37.358 38.000 -0.331 0.000 1.057 45 I HN 0.369 nan 8.210 nan 0.000 0.413 46 S N 0.639 116.273 115.700 -0.110 0.000 2.423 46 S HA -0.199 4.273 4.470 0.003 0.000 0.231 46 S C 2.379 177.010 174.600 0.051 0.000 1.014 46 S CA 1.399 59.512 58.200 -0.145 0.000 0.965 46 S CB -0.670 62.157 63.200 -0.621 0.000 0.785 46 S HN 0.395 nan 8.310 nan 0.000 0.495 47 M N 1.701 121.290 119.600 -0.018 0.000 2.132 47 M HA 0.460 4.942 4.480 0.003 0.000 0.263 47 M C 2.750 179.073 176.300 0.038 0.000 1.065 47 M CA 1.985 57.283 55.300 -0.003 0.000 1.122 47 M CB -2.327 30.242 32.600 -0.052 0.000 1.365 47 M HN 0.744 nan 8.290 nan 0.000 0.411 48 A N -0.702 122.140 122.820 0.037 0.000 1.902 48 A HA -0.144 4.178 4.320 0.003 0.000 0.217 48 A C 2.438 180.142 177.584 0.200 0.000 1.181 48 A CA 1.822 53.905 52.037 0.078 0.000 0.623 48 A CB -1.406 17.617 19.000 0.038 0.000 0.818 48 A HN 0.830 nan 8.150 nan 0.000 0.443 49 C N -0.567 118.917 119.300 0.307 0.000 2.419 49 C HA -0.039 4.423 4.460 0.003 0.000 0.281 49 C C 2.614 177.846 174.990 0.404 0.000 1.336 49 C CA 1.115 60.425 59.018 0.487 0.000 1.770 49 C CB -1.079 27.039 27.740 0.630 0.000 1.929 49 C HN 0.589 nan 8.230 nan 0.000 0.509 50 K N 0.414 120.969 120.400 0.258 0.000 2.148 50 K HA -0.144 4.178 4.320 0.003 0.000 0.204 50 K C 2.190 178.830 176.600 0.067 0.000 1.050 50 K CA 1.213 57.573 56.287 0.121 0.000 0.942 50 K CB -0.143 32.362 32.500 0.009 0.000 0.724 50 K HN 0.638 nan 8.250 nan 0.000 0.446 51 Q N 0.298 120.137 119.800 0.066 0.000 2.137 51 Q HA -0.002 4.340 4.340 0.003 0.000 0.198 51 Q C 2.123 178.122 176.000 -0.001 0.000 0.960 51 Q CA 0.857 56.675 55.803 0.025 0.000 0.847 51 Q CB 0.053 28.806 28.738 0.026 0.000 0.915 51 Q HN 0.305 nan 8.270 nan 0.000 0.448 52 I N 1.042 121.623 120.570 0.017 0.000 2.286 52 I HA -0.238 3.933 4.170 0.003 0.000 0.248 52 I C 2.432 178.341 176.117 -0.346 0.000 1.115 52 I CA 0.841 62.081 61.300 -0.100 0.000 1.392 52 I CB -0.419 37.581 38.000 -0.000 0.000 1.065 52 I HN 0.134 nan 8.210 nan 0.000 0.418 53 A N -0.279 122.358 122.820 -0.304 0.000 1.978 53 A HA -0.238 4.083 4.320 0.003 0.000 0.220 53 A C 2.489 179.988 177.584 -0.141 0.000 1.170 53 A CA 2.308 54.176 52.037 -0.283 0.000 0.636 53 A CB -0.637 18.445 19.000 0.135 0.000 0.810 53 A HN 0.379 nan 8.150 nan 0.000 0.448 54 S N -1.005 114.645 115.700 -0.084 0.000 2.446 54 S HA 0.079 4.550 4.470 0.003 0.000 0.225 54 S C 1.798 176.361 174.600 -0.061 0.000 1.016 54 S CA 0.702 58.870 58.200 -0.054 0.000 0.943 54 S CB -0.395 62.785 63.200 -0.034 0.000 0.786 54 S HN 0.512 nan 8.310 nan 0.000 0.508 55 L N 0.676 121.850 121.223 -0.081 0.000 2.093 55 L HA -0.024 4.318 4.340 0.003 0.000 0.208 55 L C 2.339 179.165 176.870 -0.073 0.000 1.085 55 L CA 0.794 55.595 54.840 -0.064 0.000 0.755 55 L CB -0.597 41.426 42.059 -0.060 0.000 0.904 55 L HN 0.196 nan 8.230 nan 0.000 0.435 56 V N -0.184 119.655 119.914 -0.124 0.000 2.343 56 V HA -0.303 3.819 4.120 0.003 0.000 0.247 56 V C 2.430 178.496 176.094 -0.048 0.000 1.051 56 V CA 1.763 64.001 62.300 -0.104 0.000 1.036 56 V CB -0.552 31.159 31.823 -0.187 0.000 0.654 56 V HN 0.516 nan 8.190 nan 0.000 0.451 57 Q N -0.374 119.401 119.800 -0.043 0.000 2.167 57 Q HA -0.092 4.249 4.340 0.003 0.000 0.202 57 Q C 2.115 178.107 176.000 -0.013 0.000 0.970 57 Q CA 1.122 56.916 55.803 -0.015 0.000 0.855 57 Q CB -0.100 28.631 28.738 -0.010 0.000 0.911 57 Q HN 0.581 nan 8.270 nan 0.000 0.438 58 R N -0.343 120.145 120.500 -0.019 0.000 2.362 58 R HA 0.272 4.614 4.340 0.003 0.000 0.227 58 R C 1.887 178.180 176.300 -0.012 0.000 0.905 58 R CA 0.406 56.498 56.100 -0.014 0.000 1.067 58 R CB 0.220 30.511 30.300 -0.015 0.000 1.078 58 R HN 0.113 nan 8.270 nan 0.000 0.516 59 A N 2.186 124.997 122.820 -0.015 0.000 1.940 59 A HA -0.298 4.023 4.320 0.003 0.000 0.221 59 A C 1.637 179.218 177.584 -0.004 0.000 1.190 59 A CA 1.905 53.936 52.037 -0.010 0.000 0.647 59 A CB -0.431 18.563 19.000 -0.011 0.000 0.821 59 A HN 0.269 nan 8.150 nan 0.000 0.457 60 N N -0.036 118.663 118.700 -0.002 0.000 2.120 60 N HA -0.097 4.645 4.740 0.003 0.000 0.188 60 N C 1.651 177.161 175.510 -0.000 0.000 1.024 60 N CA 1.744 54.794 53.050 0.001 0.000 0.852 60 N CB -0.508 37.981 38.487 0.002 0.000 1.003 60 N HN 0.630 nan 8.380 nan 0.000 0.424 61 I N 0.618 121.187 120.570 -0.002 0.000 2.252 61 I HA -0.170 4.002 4.170 0.003 0.000 0.245 61 I C 2.043 178.158 176.117 -0.002 0.000 1.102 61 I CA 0.705 62.004 61.300 -0.002 0.000 1.385 61 I CB -0.267 37.731 38.000 -0.003 0.000 1.064 61 I HN -0.011 nan 8.210 nan 0.000 0.414 62 S N 1.097 116.795 115.700 -0.003 0.000 2.383 62 S HA -0.159 4.313 4.470 0.003 0.000 0.229 62 S C 1.723 176.323 174.600 -0.001 0.000 1.030 62 S CA 1.392 59.590 58.200 -0.003 0.000 1.002 62 S CB -0.393 62.804 63.200 -0.005 0.000 0.829 62 S HN 0.466 nan 8.310 nan 0.000 0.467 63 N N 1.375 120.075 118.700 -0.000 0.000 2.396 63 N HA 0.105 4.846 4.740 0.003 0.000 0.180 63 N C 1.521 177.032 175.510 0.002 0.000 1.028 63 N CA 0.400 53.451 53.050 0.002 0.000 0.893 63 N CB -0.387 38.102 38.487 0.003 0.000 0.967 63 N HN 0.362 nan 8.380 nan 0.000 0.440 64 L N 0.340 121.564 121.223 0.001 0.000 2.079 64 L HA -0.107 4.235 4.340 0.003 0.000 0.210 64 L C 1.483 178.354 176.870 0.002 0.000 1.081 64 L CA 1.341 56.182 54.840 0.002 0.000 0.752 64 L CB -0.597 41.463 42.059 0.001 0.000 0.896 64 L HN 0.305 nan 8.230 nan 0.000 0.433 77 D N 0.123 120.530 120.400 0.011 0.000 2.249 77 D HA 0.067 4.708 4.640 0.003 0.000 0.205 77 D C 1.983 178.288 176.300 0.009 0.000 0.962 77 D CA 1.798 55.803 54.000 0.009 0.000 0.860 77 D CB -0.279 40.526 40.800 0.007 0.000 0.955 77 D HN 0.351 nan 8.370 nan 0.000 0.505 78 Q N 0.732 120.539 119.800 0.011 0.000 2.096 78 Q HA -0.169 4.173 4.340 0.003 0.000 0.204 78 Q C 2.110 178.116 176.000 0.011 0.000 0.982 78 Q CA 2.028 57.839 55.803 0.012 0.000 0.850 78 Q CB -0.142 28.605 28.738 0.016 0.000 0.901 78 Q HN 0.569 nan 8.270 nan 0.000 0.422 79 K N -0.447 119.960 120.400 0.012 0.000 2.025 79 K HA -0.086 4.236 4.320 0.003 0.000 0.207 79 K C 2.431 179.038 176.600 0.012 0.000 1.049 79 K CA 1.607 57.901 56.287 0.011 0.000 0.933 79 K CB -0.311 32.196 32.500 0.012 0.000 0.714 79 K HN 0.215 nan 8.250 nan 0.000 0.438 80 K N 1.325 121.733 120.400 0.012 0.000 2.211 80 K HA -0.123 4.198 4.320 0.003 0.000 0.204 80 K C 1.916 178.524 176.600 0.014 0.000 1.047 80 K CA 1.498 57.792 56.287 0.013 0.000 0.935 80 K CB -0.810 31.697 32.500 0.011 0.000 0.728 80 K HN 0.061 nan 8.250 nan 0.000 0.452 81 L N 1.266 122.495 121.223 0.011 0.000 2.156 81 L HA -0.016 4.326 4.340 0.003 0.000 0.208 81 L C 1.476 178.358 176.870 0.020 0.000 1.095 81 L CA 1.590 56.436 54.840 0.010 0.000 0.770 81 L CB -0.096 41.964 42.059 0.001 0.000 0.914 81 L HN 0.404 nan 8.230 nan 0.000 0.439 82 D N -0.822 119.590 120.400 0.019 0.000 2.104 82 D HA -0.170 4.472 4.640 0.003 0.000 0.194 82 D C 2.312 178.637 176.300 0.041 0.000 0.994 82 D CA 1.690 55.704 54.000 0.022 0.000 0.830 82 D CB -0.306 40.498 40.800 0.007 0.000 0.959 82 D HN 0.229 nan 8.370 nan 0.000 0.452 83 V N 1.483 121.419 119.914 0.036 0.000 2.261 83 V HA -0.231 3.891 4.120 0.003 0.000 0.246 83 V C 2.611 178.740 176.094 0.058 0.000 1.047 83 V CA 1.237 63.563 62.300 0.045 0.000 1.015 83 V CB -0.505 31.338 31.823 0.033 0.000 0.642 83 V HN 0.170 nan 8.190 nan 0.000 0.446 84 I N 0.391 120.990 120.570 0.047 0.000 2.194 84 I HA -0.270 3.902 4.170 0.003 0.000 0.246 84 I C 2.553 178.715 176.117 0.075 0.000 1.093 84 I CA 1.840 63.169 61.300 0.048 0.000 1.355 84 I CB -0.540 37.478 38.000 0.030 0.000 1.046 84 I HN 0.264 nan 8.210 nan 0.000 0.413 85 S N 0.683 116.437 115.700 0.091 0.000 2.399 85 S HA -0.140 4.332 4.470 0.003 0.000 0.231 85 S C 1.746 176.490 174.600 0.241 0.000 1.022 85 S CA 1.184 59.476 58.200 0.154 0.000 0.983 85 S CB -0.351 62.940 63.200 0.152 0.000 0.803 85 S HN 0.446 nan 8.310 nan 0.000 0.480 86 N N 1.234 120.057 118.700 0.205 0.000 2.270 86 N HA -0.016 4.725 4.740 0.003 0.000 0.181 86 N C 1.622 177.265 175.510 0.223 0.000 1.016 86 N CA 0.760 53.960 53.050 0.251 0.000 0.870 86 N CB -0.177 38.414 38.487 0.174 0.000 0.979 86 N HN 0.558 nan 8.380 nan 0.000 0.431 87 E N 0.087 120.369 120.200 0.137 0.000 2.072 87 E HA -0.066 4.286 4.350 0.003 0.000 0.191 87 E C 1.890 178.530 176.600 0.068 0.000 0.985 87 E CA 0.710 57.163 56.400 0.087 0.000 0.801 87 E CB 0.092 29.826 29.700 0.057 0.000 0.750 87 E HN 0.045 nan 8.360 nan 0.000 0.452 88 V N 1.319 121.282 119.914 0.083 0.000 2.332 88 V HA -0.261 3.861 4.120 0.003 0.000 0.248 88 V C 2.041 178.151 176.094 0.026 0.000 1.055 88 V CA 1.802 64.133 62.300 0.052 0.000 1.038 88 V CB -0.527 31.340 31.823 0.075 0.000 0.651 88 V HN 0.248 nan 8.190 nan 0.000 0.450 89 F N 1.418 121.310 119.950 -0.098 0.000 2.095 89 F HA -0.198 4.330 4.527 0.003 0.000 0.298 89 F C 2.560 178.244 175.800 -0.193 0.000 1.104 89 F CA 1.995 59.838 58.000 -0.261 0.000 1.232 89 F CB -0.451 38.288 39.000 -0.436 0.000 0.987 89 F HN 0.091 nan 8.300 nan 0.000 0.475 90 S N 0.811 116.402 115.700 -0.181 0.000 2.368 90 S HA -0.202 4.270 4.470 0.003 0.000 0.225 90 S C 1.685 176.143 174.600 -0.237 0.000 1.030 90 S CA 1.401 59.459 58.200 -0.238 0.000 0.999 90 S CB -0.525 62.654 63.200 -0.035 0.000 0.844 90 S HN 0.473 nan 8.310 nan 0.000 0.459 91 N N 1.269 119.879 118.700 -0.150 0.000 2.142 91 N HA -0.047 4.694 4.740 0.003 0.000 0.186 91 N C 1.712 177.130 175.510 -0.152 0.000 1.023 91 N CA 1.108 54.090 53.050 -0.113 0.000 0.852 91 N CB -0.914 37.534 38.487 -0.065 0.000 0.998 91 N HN 0.389 nan 8.380 nan 0.000 0.424 92 C N 0.122 119.298 119.300 -0.207 0.000 2.432 92 C HA 0.074 4.536 4.460 0.003 0.000 0.282 92 C C 1.844 176.670 174.990 -0.273 0.000 1.388 92 C CA 0.117 59.007 59.018 -0.213 0.000 1.777 92 C CB -1.111 26.507 27.740 -0.204 0.000 1.882 92 C HN 0.273 nan 8.230 nan 0.000 0.520 93 L N 0.318 121.307 121.223 -0.391 0.000 2.910 93 L HA 0.229 4.571 4.340 0.003 0.000 0.252 93 L C 2.352 179.076 176.870 -0.243 0.000 1.195 93 L CA 0.338 54.952 54.840 -0.377 0.000 1.003 93 L CB -0.577 41.111 42.059 -0.617 0.000 1.328 93 L HN 0.216 nan 8.230 nan 0.000 0.540 94 R N -0.138 120.272 120.500 -0.150 0.000 2.235 94 R HA -0.055 4.287 4.340 0.003 0.000 0.213 94 R C 2.146 178.506 176.300 0.099 0.000 1.059 94 R CA 1.454 57.537 56.100 -0.028 0.000 0.997 94 R CB -1.404 28.890 30.300 -0.010 0.000 0.884 94 R HN 0.568 nan 8.270 nan 0.000 0.462 95 S N -1.151 114.570 115.700 0.035 0.000 2.496 95 S HA -0.002 4.470 4.470 0.003 0.000 0.224 95 S C 1.790 176.476 174.600 0.145 0.000 0.996 95 S CA 1.137 59.389 58.200 0.087 0.000 0.927 95 S CB 0.300 63.508 63.200 0.012 0.000 0.774 95 S HN 0.442 nan 8.310 nan 0.000 0.524 96 S N 0.406 116.127 115.700 0.035 0.000 2.527 96 S HA 0.614 5.085 4.470 0.003 0.000 0.227 96 S C 0.841 175.302 174.600 -0.232 0.000 1.059 96 S CA 0.142 58.338 58.200 -0.007 0.000 0.919 96 S CB 0.689 63.846 63.200 -0.072 0.000 0.805 96 S HN 0.881 nan 8.310 nan 0.000 0.500 97 G N 0.309 108.751 108.800 -0.596 0.000 2.349 97 G HA2 0.518 4.479 3.960 0.003 0.000 0.294 97 G HA3 0.518 4.479 3.960 0.003 0.000 0.294 97 G C -1.276 173.134 174.900 -0.816 0.000 1.380 97 G CA -0.526 43.815 45.100 -1.265 0.000 0.811 97 G HN 0.369 nan 8.290 nan 0.000 0.519 98 R N -1.171 118.940 120.500 -0.649 0.000 2.531 98 R HA 0.885 5.226 4.340 0.003 0.000 0.273 98 R C 0.446 176.664 176.300 -0.136 0.000 1.070 98 R CA 0.303 56.264 56.100 -0.230 0.000 1.112 98 R CB 1.067 31.322 30.300 -0.074 0.000 1.049 98 R HN 1.983 nan 8.270 nan 0.000 0.508 99 T N 0.071 114.589 114.554 -0.060 0.000 2.881 99 T HA 0.636 4.988 4.350 0.003 0.000 0.291 99 T C 0.344 175.075 174.700 0.053 0.000 0.990 99 T CA 0.152 62.261 62.100 0.015 0.000 0.976 99 T CB 1.055 69.941 68.868 0.029 0.000 0.970 99 T HN 1.090 nan 8.240 nan 0.000 0.438 100 G N 2.937 111.777 108.800 0.067 0.000 2.557 100 G HA2 0.779 4.741 3.960 0.003 0.000 0.302 100 G HA3 0.779 4.741 3.960 0.003 0.000 0.302 100 G C -0.921 174.022 174.900 0.071 0.000 1.311 100 G CA -0.976 44.160 45.100 0.060 0.000 1.030 100 G HN 0.864 nan 8.290 nan 0.000 0.509 101 I N -0.143 120.458 120.570 0.051 0.000 2.569 101 I HA 0.287 4.459 4.170 0.003 0.000 0.290 101 I C -0.758 175.370 176.117 0.019 0.000 1.088 101 I CA -0.521 60.801 61.300 0.036 0.000 1.047 101 I CB 2.629 40.655 38.000 0.044 0.000 1.237 101 I HN 0.204 nan 8.210 nan 0.000 0.421 102 I N 5.622 126.179 120.570 -0.020 0.000 2.287 102 I HA 0.336 4.508 4.170 0.003 0.000 0.290 102 I C 0.764 176.895 176.117 0.023 0.000 1.069 102 I CA -0.352 60.941 61.300 -0.012 0.000 1.237 102 I CB 1.127 39.054 38.000 -0.123 0.000 1.418 102 I HN 0.612 nan 8.210 nan 0.000 0.481 103 A N 4.767 127.630 122.820 0.072 0.000 2.511 103 A HA 0.427 4.749 4.320 0.003 0.000 0.242 103 A C 1.013 178.673 177.584 0.127 0.000 1.069 103 A CA -0.036 52.043 52.037 0.069 0.000 0.763 103 A CB 0.007 19.032 19.000 0.040 0.000 1.001 103 A HN 0.891 nan 8.150 nan 0.000 0.498 104 S N 1.773 117.523 115.700 0.083 0.000 2.670 104 S HA 0.413 4.884 4.470 0.003 0.000 0.308 104 S C 1.328 175.906 174.600 -0.036 0.000 1.232 104 S CA 0.686 58.934 58.200 0.079 0.000 1.126 104 S CB -0.444 62.777 63.200 0.035 0.000 0.897 104 S HN 1.287 nan 8.310 nan 0.000 0.508 105 E N 2.856 122.916 120.200 -0.232 0.000 2.023 105 E HA -0.115 4.237 4.350 0.003 0.000 0.196 105 E C 1.141 177.656 176.600 -0.141 0.000 1.003 105 E CA 1.684 57.884 56.400 -0.332 0.000 0.809 105 E CB -0.431 28.878 29.700 -0.651 0.000 0.755 105 E HN 0.894 nan 8.360 nan 0.000 0.449 106 E N -1.684 118.461 120.200 -0.091 0.000 3.341 106 E HA 0.431 4.783 4.350 0.003 0.000 0.310 106 E C 1.445 178.041 176.600 -0.007 0.000 0.616 106 E CA 0.377 56.757 56.400 -0.034 0.000 2.067 106 E CB 0.151 29.841 29.700 -0.015 0.000 2.001 106 E HN 0.380 nan 8.360 nan 0.000 0.503 107 E N 1.677 121.882 120.200 0.008 0.000 2.322 107 E HA -0.010 4.341 4.350 0.003 0.000 0.195 107 E C -0.356 176.256 176.600 0.021 0.000 1.198 107 E CA 0.308 56.718 56.400 0.016 0.000 1.132 107 E CB -0.767 28.947 29.700 0.023 0.000 1.213 107 E HN 0.163 nan 8.360 nan 0.000 0.450 108 D N -0.866 119.550 120.400 0.026 0.000 2.423 108 D HA 0.393 5.035 4.640 0.003 0.000 0.255 108 D C 0.165 176.475 176.300 0.017 0.000 1.174 108 D CA -0.523 53.498 54.000 0.035 0.000 1.008 108 D CB 1.737 42.591 40.800 0.090 0.000 1.101 108 D HN 0.141 nan 8.370 nan 0.000 0.516 109 V N 2.356 122.268 119.914 -0.004 0.000 2.509 109 V HA 0.246 4.368 4.120 0.003 0.000 0.284 109 V C -2.007 174.057 176.094 -0.051 0.000 1.047 109 V CA -1.395 60.888 62.300 -0.030 0.000 0.952 109 V CB 1.214 33.003 31.823 -0.056 0.000 0.988 109 V HN 0.416 nan 8.190 nan 0.000 0.469 110 P HA 0.153 nan 4.420 nan 0.000 0.271 110 P C -0.654 176.576 177.300 -0.116 0.000 1.220 110 P CA 0.050 63.121 63.100 -0.049 0.000 0.768 110 P CB 1.100 32.794 31.700 -0.009 0.000 0.848 111 V N 3.635 123.421 119.914 -0.214 0.000 2.465 111 V HA 0.433 4.555 4.120 0.003 0.000 0.279 111 V C 0.798 176.807 176.094 -0.142 0.000 1.045 111 V CA -0.576 61.547 62.300 -0.296 0.000 0.938 111 V CB 1.037 32.436 31.823 -0.707 0.000 0.986 111 V HN 0.694 nan 8.190 nan 0.000 0.467 112 A N 5.227 128.015 122.820 -0.053 0.000 2.274 112 A HA 0.731 5.052 4.320 0.003 0.000 0.309 112 A C -0.550 177.098 177.584 0.106 0.000 1.226 112 A CA -0.406 51.674 52.037 0.073 0.000 0.853 112 A CB 0.801 19.903 19.000 0.169 0.000 1.146 112 A HN 0.677 nan 8.150 nan 0.000 0.518 113 V N 3.491 123.493 119.914 0.146 0.000 2.378 113 V HA 0.356 4.478 4.120 0.003 0.000 0.288 113 V C 0.010 176.229 176.094 0.208 0.000 1.016 113 V CA -0.630 61.775 62.300 0.174 0.000 0.840 113 V CB 1.410 33.299 31.823 0.111 0.000 0.994 113 V HN 0.935 nan 8.190 nan 0.000 0.431 114 E N 4.301 124.662 120.200 0.268 0.000 2.175 114 E HA 0.356 4.708 4.350 0.003 0.000 0.278 114 E C -0.960 175.688 176.600 0.079 0.000 0.969 114 E CA -0.418 56.069 56.400 0.145 0.000 0.796 114 E CB 1.845 31.608 29.700 0.104 0.000 1.104 114 E HN 0.821 nan 8.360 nan 0.000 0.395 115 E N 3.081 123.276 120.200 -0.008 0.000 2.155 115 E HA 0.260 4.612 4.350 0.003 0.000 0.264 115 E C -0.942 175.588 176.600 -0.117 0.000 0.886 115 E CA -0.566 55.825 56.400 -0.015 0.000 0.752 115 E CB 1.117 30.815 29.700 -0.004 0.000 1.133 115 E HN 0.359 nan 8.360 nan 0.000 0.414 116 S N 3.136 118.802 115.700 -0.056 0.000 2.558 116 S HA -0.048 4.424 4.470 0.003 0.000 0.288 116 S C 0.521 175.067 174.600 -0.091 0.000 1.318 116 S CA -0.111 58.034 58.200 -0.091 0.000 1.056 116 S CB 0.178 63.425 63.200 0.078 0.000 0.853 116 S HN 0.497 nan 8.310 nan 0.000 0.505 117 Y N 1.689 122.008 120.300 0.033 0.000 2.333 117 Y HA -0.164 4.388 4.550 0.003 0.000 0.290 117 Y C 2.794 178.704 175.900 0.017 0.000 1.144 117 Y CA 1.199 59.310 58.100 0.019 0.000 1.228 117 Y CB -0.778 37.688 38.460 0.010 0.000 0.985 117 Y HN 0.778 nan 8.280 nan 0.000 0.542 118 S N -1.340 114.457 115.700 0.163 0.000 2.436 118 S HA 0.107 4.579 4.470 0.003 0.000 0.228 118 S C 2.021 176.642 174.600 0.036 0.000 1.014 118 S CA 0.652 58.906 58.200 0.089 0.000 0.950 118 S CB -0.602 62.645 63.200 0.078 0.000 0.784 118 S HN 0.616 nan 8.310 nan 0.000 0.504 119 G N 1.440 110.256 108.800 0.027 0.000 2.143 119 G HA2 -0.257 3.705 3.960 0.003 0.000 0.248 119 G HA3 -0.257 3.705 3.960 0.003 0.000 0.248 119 G C 0.639 175.502 174.900 -0.061 0.000 0.991 119 G CA 0.365 45.464 45.100 -0.002 0.000 0.689 119 G HN 0.494 nan 8.290 nan 0.000 0.522 120 N N -0.848 117.775 118.700 -0.129 0.000 2.405 120 N HA 0.192 4.934 4.740 0.003 0.000 0.175 120 N C 0.130 175.282 175.510 -0.598 0.000 1.051 120 N CA 0.737 53.556 53.050 -0.385 0.000 0.899 120 N CB 0.155 38.326 38.487 -0.526 0.000 1.000 120 N HN 0.586 nan 8.380 nan 0.000 0.451 121 Y N -0.441 119.886 120.300 0.045 0.000 2.524 121 Y HA 0.564 5.116 4.550 0.003 0.000 0.347 121 Y C -0.339 175.603 175.900 0.071 0.000 1.005 121 Y CA -0.860 57.276 58.100 0.061 0.000 1.025 121 Y CB 2.268 40.758 38.460 0.051 0.000 1.275 121 Y HN -0.306 nan 8.280 nan 0.000 0.460 122 I N 2.804 123.547 120.570 0.289 0.000 2.582 122 I HA 0.516 4.688 4.170 0.003 0.000 0.292 122 I C -1.343 174.955 176.117 0.303 0.000 1.066 122 I CA -1.126 60.321 61.300 0.245 0.000 1.053 122 I CB 2.226 40.355 38.000 0.215 0.000 1.241 122 I HN 0.245 nan 8.210 nan 0.000 0.421 123 V N 6.445 126.530 119.914 0.285 0.000 2.407 123 V HA 0.340 4.461 4.120 0.003 0.000 0.291 123 V C -0.201 176.104 176.094 0.351 0.000 1.018 123 V CA -0.699 61.801 62.300 0.333 0.000 0.842 123 V CB 2.030 34.061 31.823 0.346 0.000 0.996 123 V HN 0.384 nan 8.190 nan 0.000 0.426 124 V N 5.876 126.009 119.914 0.366 0.000 2.364 124 V HA 0.434 4.556 4.120 0.003 0.000 0.272 124 V C -0.547 175.705 176.094 0.264 0.000 1.036 124 V CA -0.343 62.142 62.300 0.308 0.000 0.880 124 V CB 1.125 33.188 31.823 0.400 0.000 0.991 124 V HN 0.697 nan 8.190 nan 0.000 0.460 125 F N 3.988 123.861 119.950 -0.128 0.000 2.467 125 F HA 0.536 5.064 4.527 0.003 0.000 0.336 125 F C -0.174 175.470 175.800 -0.260 0.000 1.123 125 F CA -0.724 57.086 58.000 -0.317 0.000 0.964 125 F CB 1.554 39.879 39.000 -1.125 0.000 1.136 125 F HN 0.443 nan 8.300 nan 0.000 0.447 126 D N 8.851 128.838 120.400 -0.689 0.000 2.443 126 D HA 0.261 4.903 4.640 0.003 0.000 0.221 126 D C -1.705 174.062 176.300 -0.889 0.000 1.097 126 D CA -2.312 51.356 54.000 -0.553 0.000 0.865 126 D CB 1.837 42.448 40.800 -0.315 0.000 1.034 126 D HN 0.249 nan 8.370 nan 0.000 0.511 127 P HA -0.143 nan 4.420 nan 0.000 0.213 127 P C 0.338 177.546 177.300 -0.153 0.000 1.170 127 P CA 0.994 63.867 63.100 -0.378 0.000 0.902 127 P CB 0.758 32.452 31.700 -0.009 0.000 0.789 128 L N -0.373 120.790 121.223 -0.099 0.000 2.354 128 L HA 0.266 4.608 4.340 0.003 0.000 0.264 128 L C 1.135 177.969 176.870 -0.060 0.000 1.008 128 L CA -0.725 54.110 54.840 -0.009 0.000 0.819 128 L CB 2.007 44.079 42.059 0.022 0.000 1.339 128 L HN -0.146 nan 8.230 nan 0.000 0.420 129 D N -0.342 120.034 120.400 -0.039 0.000 2.349 129 D HA 0.138 4.779 4.640 0.003 0.000 0.224 129 D C 0.384 176.655 176.300 -0.048 0.000 1.029 129 D CA 0.270 54.225 54.000 -0.075 0.000 0.879 129 D CB 0.550 41.290 40.800 -0.100 0.000 0.906 129 D HN 0.538 nan 8.370 nan 0.000 0.528 130 G N -1.312 107.475 108.800 -0.022 0.000 2.646 130 G HA2 0.383 4.345 3.960 0.003 0.000 0.291 130 G HA3 0.383 4.345 3.960 0.003 0.000 0.291 130 G C -0.081 174.821 174.900 0.004 0.000 1.445 130 G CA -0.180 44.917 45.100 -0.005 0.000 0.814 130 G HN 0.068 nan 8.290 nan 0.000 0.495 131 S N -1.511 114.196 115.700 0.012 0.000 2.539 131 S HA 0.374 4.846 4.470 0.003 0.000 0.221 131 S C 0.956 175.569 174.600 0.022 0.000 0.987 131 S CA 0.607 58.816 58.200 0.015 0.000 0.929 131 S CB 0.446 63.655 63.200 0.014 0.000 0.832 131 S HN 0.972 nan 8.310 nan 0.000 0.492 132 S N 1.305 117.022 115.700 0.028 0.000 2.525 132 S HA 0.414 4.886 4.470 0.003 0.000 0.278 132 S C 0.649 175.266 174.600 0.030 0.000 1.234 132 S CA -0.638 57.582 58.200 0.034 0.000 1.058 132 S CB 0.615 63.843 63.200 0.047 0.000 0.983 132 S HN 0.308 nan 8.310 nan 0.000 0.495 133 N N 3.104 121.821 118.700 0.028 0.000 2.354 133 N HA -0.015 4.727 4.740 0.003 0.000 0.179 133 N C 1.469 176.995 175.510 0.027 0.000 1.021 133 N CA 0.604 53.669 53.050 0.025 0.000 0.887 133 N CB -0.567 37.933 38.487 0.022 0.000 0.974 133 N HN 0.606 nan 8.380 nan 0.000 0.437 134 L N 1.182 122.425 121.223 0.033 0.000 2.017 134 L HA -0.090 4.252 4.340 0.003 0.000 0.208 134 L C 0.984 177.875 176.870 0.035 0.000 1.073 134 L CA 1.879 56.740 54.840 0.036 0.000 0.745 134 L CB -0.447 41.639 42.059 0.045 0.000 0.894 134 L HN -0.040 nan 8.230 nan 0.000 0.432 135 D N -0.135 120.287 120.400 0.037 0.000 2.269 135 D HA 0.029 4.671 4.640 0.003 0.000 0.208 135 D C 1.608 177.915 176.300 0.013 0.000 0.963 135 D CA 1.158 55.173 54.000 0.025 0.000 0.864 135 D CB 0.013 40.834 40.800 0.035 0.000 0.936 135 D HN 0.479 nan 8.370 nan 0.000 0.505 136 A N -0.010 122.823 122.820 0.021 0.000 2.507 136 A HA 0.543 4.865 4.320 0.003 0.000 0.270 136 A C 1.896 179.496 177.584 0.027 0.000 1.318 136 A CA 0.464 52.516 52.037 0.025 0.000 0.924 136 A CB -0.036 18.982 19.000 0.030 0.000 1.061 136 A HN 0.096 nan 8.150 nan 0.000 0.516 137 A N -0.079 122.755 122.820 0.023 0.000 1.940 137 A HA -0.012 4.309 4.320 0.003 0.000 0.219 137 A C 1.897 179.496 177.584 0.024 0.000 1.176 137 A CA 2.383 54.434 52.037 0.023 0.000 0.631 137 A CB -0.450 18.562 19.000 0.021 0.000 0.814 137 A HN 1.270 nan 8.150 nan 0.000 0.446 138 V N -4.425 115.504 119.914 0.025 0.000 3.562 138 V HA 0.415 4.537 4.120 0.003 0.000 0.270 138 V C 0.447 176.565 176.094 0.040 0.000 1.418 138 V CA 0.805 63.122 62.300 0.029 0.000 1.033 138 V CB -0.487 31.349 31.823 0.023 0.000 0.820 138 V HN 0.970 nan 8.190 nan 0.000 0.441 139 S N -1.107 114.616 115.700 0.039 0.000 2.587 139 S HA 0.768 5.240 4.470 0.003 0.000 0.269 139 S C -0.667 173.967 174.600 0.056 0.000 1.154 139 S CA 0.367 58.600 58.200 0.054 0.000 0.824 139 S CB 2.221 65.438 63.200 0.029 0.000 1.118 139 S HN 0.940 nan 8.310 nan 0.000 0.462 140 T N -0.657 113.954 114.554 0.094 0.000 2.658 140 T HA 0.790 5.142 4.350 0.003 0.000 0.305 140 T C -0.613 174.161 174.700 0.124 0.000 1.551 140 T CA 0.166 62.326 62.100 0.100 0.000 0.985 140 T CB 0.726 69.675 68.868 0.135 0.000 1.731 140 T HN 2.275 nan 8.240 nan 0.000 0.486 141 G N 0.482 109.347 108.800 0.108 0.000 2.451 141 G HA2 0.533 4.495 3.960 0.003 0.000 0.292 141 G HA3 0.533 4.495 3.960 0.003 0.000 0.292 141 G C -1.536 173.367 174.900 0.005 0.000 1.427 141 G CA -0.339 44.717 45.100 -0.074 0.000 0.792 141 G HN 0.804 nan 8.290 nan 0.000 0.498 142 S N -0.808 114.867 115.700 -0.040 0.000 2.549 142 S HA 0.787 5.258 4.470 0.003 0.000 0.297 142 S C -0.366 174.170 174.600 -0.107 0.000 1.115 142 S CA -0.421 57.725 58.200 -0.089 0.000 1.059 142 S CB 1.271 64.509 63.200 0.064 0.000 1.046 142 S HN 0.523 nan 8.310 nan 0.000 0.506 143 I N 3.128 123.552 120.570 -0.243 0.000 2.499 143 I HA 0.537 4.708 4.170 0.003 0.000 0.288 143 I C -1.104 174.959 176.117 -0.089 0.000 1.048 143 I CA -0.750 60.446 61.300 -0.174 0.000 1.062 143 I CB 1.425 39.295 38.000 -0.216 0.000 1.238 143 I HN 0.665 nan 8.210 nan 0.000 0.426 144 F N 3.290 123.216 119.950 -0.040 0.000 2.603 144 F HA 1.006 5.535 4.527 0.003 0.000 0.317 144 F C -0.225 175.601 175.800 0.044 0.000 1.066 144 F CA -0.964 57.073 58.000 0.062 0.000 0.941 144 F CB 1.787 40.938 39.000 0.251 0.000 1.291 144 F HN 0.414 nan 8.300 nan 0.000 0.472 145 G N 1.551 110.495 108.800 0.239 0.000 2.667 145 G HA2 0.683 4.645 3.960 0.003 0.000 0.298 145 G HA3 0.683 4.645 3.960 0.003 0.000 0.298 145 G C -2.039 172.870 174.900 0.015 0.000 1.377 145 G CA -1.004 44.097 45.100 0.002 0.000 0.964 145 G HN 0.803 nan 8.290 nan 0.000 0.493 146 I N 1.215 121.676 120.570 -0.183 0.000 2.447 146 I HA 0.381 4.553 4.170 0.003 0.000 0.287 146 I C -1.064 174.894 176.117 -0.264 0.000 1.023 146 I CA -0.747 60.517 61.300 -0.059 0.000 1.083 146 I CB 1.707 39.767 38.000 0.099 0.000 1.245 146 I HN 0.396 nan 8.210 nan 0.000 0.434 147 Y N 3.020 123.402 120.300 0.136 0.000 2.528 147 Y HA 0.553 5.105 4.550 0.003 0.000 0.335 147 Y C 0.471 176.440 175.900 0.114 0.000 1.093 147 Y CA -0.899 57.253 58.100 0.087 0.000 1.134 147 Y CB 1.965 40.451 38.460 0.044 0.000 1.253 147 Y HN 0.416 nan 8.280 nan 0.000 0.478 148 S N 2.022 117.849 115.700 0.211 0.000 2.596 148 S HA 0.639 5.110 4.470 0.003 0.000 0.318 148 S C -2.407 172.223 174.600 0.051 0.000 1.097 148 S CA -1.249 56.998 58.200 0.079 0.000 1.080 148 S CB 0.499 63.713 63.200 0.023 0.000 0.991 148 S HN 0.648 nan 8.310 nan 0.000 0.471 149 P HA 0.318 nan 4.420 nan 0.000 0.269 149 P C 0.628 177.921 177.300 -0.011 0.000 1.215 149 P CA 0.471 63.574 63.100 0.006 0.000 0.780 149 P CB 0.239 31.938 31.700 -0.002 0.000 0.898 150 N N -0.341 118.355 118.700 -0.006 0.000 2.255 150 N HA 0.286 5.028 4.740 0.003 0.000 0.192 150 N C 1.667 177.170 175.510 -0.012 0.000 1.049 150 N CA 2.307 55.351 53.050 -0.009 0.000 0.886 150 N CB -0.490 37.994 38.487 -0.004 0.000 1.064 150 N HN 0.697 nan 8.380 nan 0.000 0.457 151 D N -2.577 117.818 120.400 -0.009 0.000 2.266 151 D HA 0.486 5.127 4.640 0.003 0.000 0.304 151 D C 0.794 177.090 176.300 -0.006 0.000 1.080 151 D CA 1.069 55.065 54.000 -0.008 0.000 0.850 151 D CB -0.359 40.437 40.800 -0.006 0.000 1.515 151 D HN 0.948 nan 8.370 nan 0.000 0.531 165 T N 2.333 116.906 114.554 0.032 0.000 2.901 165 T HA 0.506 4.857 4.350 0.003 0.000 0.301 165 T C 0.478 175.198 174.700 0.034 0.000 1.012 165 T CA 0.018 62.138 62.100 0.033 0.000 1.135 165 T CB 0.539 69.426 68.868 0.030 0.000 0.936 165 T HN 0.375 nan 8.240 nan 0.000 0.539 166 L N 2.786 124.032 121.223 0.038 0.000 2.416 166 L HA 0.419 4.761 4.340 0.003 0.000 0.272 166 L C 1.334 178.228 176.870 0.040 0.000 1.161 166 L CA -0.465 54.398 54.840 0.039 0.000 0.845 166 L CB 0.240 42.324 42.059 0.042 0.000 1.119 166 L HN 0.725 nan 8.230 nan 0.000 0.464 167 G N 0.882 109.703 108.800 0.035 0.000 2.528 167 G HA2 0.255 4.217 3.960 0.003 0.000 0.289 167 G HA3 0.255 4.217 3.960 0.003 0.000 0.289 167 G C 0.806 175.727 174.900 0.036 0.000 1.192 167 G CA -0.372 44.748 45.100 0.033 0.000 0.921 167 G HN 0.681 nan 8.290 nan 0.000 0.512 168 T N 0.205 114.779 114.554 0.033 0.000 2.822 168 T HA -0.086 4.265 4.350 0.003 0.000 0.270 168 T C 2.508 177.225 174.700 0.028 0.000 1.064 168 T CA 2.253 64.373 62.100 0.033 0.000 1.131 168 T CB -0.178 68.706 68.868 0.027 0.000 0.858 168 T HN 0.780 nan 8.240 nan 0.000 0.483 169 E N 1.163 121.377 120.200 0.024 0.000 2.299 169 E HA -0.030 4.322 4.350 0.003 0.000 0.193 169 E C 1.840 178.452 176.600 0.020 0.000 0.998 169 E CA 0.874 57.286 56.400 0.019 0.000 0.851 169 E CB -0.419 29.291 29.700 0.017 0.000 0.795 169 E HN 0.677 nan 8.360 nan 0.000 0.492 170 E N -0.032 120.183 120.200 0.025 0.000 2.075 170 E HA 0.022 4.373 4.350 0.003 0.000 0.190 170 E C 2.340 178.957 176.600 0.029 0.000 0.969 170 E CA 0.815 57.231 56.400 0.026 0.000 0.815 170 E CB 0.022 29.740 29.700 0.030 0.000 0.776 170 E HN 0.562 nan 8.360 nan 0.000 0.457 171 Q N 0.169 119.992 119.800 0.039 0.000 2.045 171 Q HA -0.272 4.070 4.340 0.003 0.000 0.206 171 Q C 2.579 178.600 176.000 0.034 0.000 0.991 171 Q CA 2.491 58.324 55.803 0.050 0.000 0.851 171 Q CB -0.360 28.422 28.738 0.074 0.000 0.911 171 Q HN 0.275 nan 8.270 nan 0.000 0.418 172 R N 0.184 120.700 120.500 0.027 0.000 2.127 172 R HA -0.146 4.195 4.340 0.003 0.000 0.238 172 R C 2.149 178.448 176.300 -0.001 0.000 1.134 172 R CA 1.709 57.817 56.100 0.013 0.000 0.975 172 R CB -1.853 28.455 30.300 0.013 0.000 0.865 172 R HN 0.466 nan 8.270 nan 0.000 0.447 173 C N -0.297 119.005 119.300 0.003 0.000 2.453 173 C HA 0.111 4.573 4.460 0.003 0.000 0.277 173 C C 2.572 177.552 174.990 -0.017 0.000 1.262 173 C CA 0.820 59.835 59.018 -0.005 0.000 1.718 173 C CB -0.924 26.818 27.740 0.003 0.000 2.031 173 C HN 0.713 nan 8.230 nan 0.000 0.480 174 I N 0.418 120.982 120.570 -0.010 0.000 2.127 174 I HA -0.204 3.967 4.170 0.003 0.000 0.241 174 I C 2.431 178.505 176.117 -0.072 0.000 1.075 174 I CA 1.741 63.026 61.300 -0.025 0.000 1.334 174 I CB -0.679 37.327 38.000 0.009 0.000 1.040 174 I HN 0.165 nan 8.210 nan 0.000 0.405 175 V N 1.319 121.199 119.914 -0.056 0.000 2.317 175 V HA -0.338 3.784 4.120 0.003 0.000 0.251 175 V C 2.080 178.109 176.094 -0.108 0.000 1.065 175 V CA 2.240 64.485 62.300 -0.091 0.000 1.049 175 V CB -0.920 30.870 31.823 -0.054 0.000 0.651 175 V HN 0.476 nan 8.190 nan 0.000 0.450 176 N N -0.393 118.263 118.700 -0.074 0.000 2.300 176 N HA -0.050 4.692 4.740 0.003 0.000 0.179 176 N C 1.635 177.099 175.510 -0.077 0.000 1.016 176 N CA 1.025 54.035 53.050 -0.066 0.000 0.876 176 N CB -0.220 38.243 38.487 -0.039 0.000 0.979 176 N HN 0.379 nan 8.380 nan 0.000 0.432 177 V N 0.288 120.153 119.914 -0.082 0.000 2.548 177 V HA -0.068 4.054 4.120 0.003 0.000 0.249 177 V C 0.707 176.715 176.094 -0.144 0.000 1.055 177 V CA 0.690 62.943 62.300 -0.079 0.000 1.065 177 V CB -0.205 31.588 31.823 -0.050 0.000 0.681 177 V HN 0.233 nan 8.190 nan 0.000 0.462 178 C N 2.656 121.791 119.300 -0.274 0.000 2.200 178 C HA 0.485 4.946 4.460 0.003 0.000 0.328 178 C C 0.110 174.794 174.990 -0.510 0.000 1.148 178 C CA -0.961 57.681 59.018 -0.625 0.000 1.624 178 C CB -0.845 26.304 27.740 -0.986 0.000 2.167 178 C HN 0.407 nan 8.230 nan 0.000 0.484 179 Q N 4.299 123.936 119.800 -0.271 0.000 2.381 179 Q HA 0.229 4.570 4.340 0.003 0.000 0.263 179 Q C -1.569 174.469 176.000 0.064 0.000 1.030 179 Q CA -1.910 53.830 55.803 -0.104 0.000 0.772 179 Q CB 2.011 30.720 28.738 -0.049 0.000 1.232 179 Q HN 0.485 nan 8.270 nan 0.000 0.476 180 P HA -0.210 nan 4.420 nan 0.000 0.216 180 P C 1.088 178.404 177.300 0.027 0.000 1.150 180 P CA 1.523 64.741 63.100 0.196 0.000 0.843 180 P CB 0.337 32.102 31.700 0.108 0.000 0.787 181 G N 0.507 109.316 108.800 0.016 0.000 2.459 181 G HA2 -0.259 3.703 3.960 0.003 0.000 0.217 181 G HA3 -0.259 3.703 3.960 0.003 0.000 0.217 181 G C 1.820 176.717 174.900 -0.005 0.000 1.183 181 G CA 1.840 46.942 45.100 0.003 0.000 0.776 181 G HN 0.499 nan 8.290 nan 0.000 0.552 182 S N 0.639 116.343 115.700 0.008 0.000 2.502 182 S HA -0.011 4.461 4.470 0.003 0.000 0.228 182 S C 1.489 176.099 174.600 0.016 0.000 1.061 182 S CA 0.782 58.988 58.200 0.010 0.000 0.935 182 S CB -0.087 63.122 63.200 0.014 0.000 0.809 182 S HN 0.461 nan 8.310 nan 0.000 0.510 183 N N 1.300 120.033 118.700 0.057 0.000 2.380 183 N HA 0.238 4.980 4.740 0.003 0.000 0.255 183 N C -0.554 175.035 175.510 0.133 0.000 1.158 183 N CA -0.498 52.607 53.050 0.092 0.000 0.878 183 N CB -0.032 38.515 38.487 0.100 0.000 1.138 183 N HN 0.408 nan 8.380 nan 0.000 0.509 184 L N 0.782 121.983 121.223 -0.037 0.000 2.255 184 L HA 0.403 4.744 4.340 0.003 0.000 0.289 184 L C 0.677 177.314 176.870 -0.389 0.000 1.046 184 L CA -0.343 54.275 54.840 -0.369 0.000 0.816 184 L CB 0.632 42.374 42.059 -0.528 0.000 1.197 184 L HN 0.107 nan 8.230 nan 0.000 0.427 185 L N 4.397 125.484 121.223 -0.225 0.000 2.102 185 L HA 0.391 4.732 4.340 0.003 0.000 0.202 185 L C 0.901 177.801 176.870 0.050 0.000 1.076 185 L CA 0.788 55.603 54.840 -0.042 0.000 0.761 185 L CB -0.304 41.810 42.059 0.092 0.000 0.921 185 L HN 0.769 nan 8.230 nan 0.000 0.444 186 A N -1.006 121.837 122.820 0.038 0.000 2.566 186 A HA 0.874 5.196 4.320 0.003 0.000 0.292 186 A C -1.446 176.220 177.584 0.136 0.000 1.112 186 A CA 0.070 52.239 52.037 0.220 0.000 0.707 186 A CB 1.698 20.836 19.000 0.230 0.000 1.302 186 A HN 0.106 nan 8.150 nan 0.000 0.409 187 A N -0.926 121.996 122.820 0.170 0.000 2.601 187 A HA 0.970 5.292 4.320 0.003 0.000 0.291 187 A C -0.247 177.070 177.584 -0.445 0.000 1.075 187 A CA 0.085 52.050 52.037 -0.120 0.000 0.671 187 A CB 1.019 20.037 19.000 0.030 0.000 1.277 187 A HN 2.686 nan 8.150 nan 0.000 0.417 188 G N -1.148 106.949 108.800 -1.171 0.000 2.430 188 G HA2 0.730 4.692 3.960 0.003 0.000 0.300 188 G HA3 0.730 4.692 3.960 0.003 0.000 0.300 188 G C -1.440 172.732 174.900 -1.213 0.000 1.330 188 G CA 0.322 44.706 45.100 -1.194 0.000 0.813 188 G HN 2.204 nan 8.290 nan 0.000 0.487 189 Y N -2.913 116.937 120.300 -0.749 0.000 2.670 189 Y HA 0.775 5.326 4.550 0.003 0.000 0.334 189 Y C -0.880 174.808 175.900 -0.353 0.000 1.185 189 Y CA -1.699 56.148 58.100 -0.422 0.000 1.053 189 Y CB 1.423 39.690 38.460 -0.323 0.000 1.298 189 Y HN 0.914 nan 8.280 nan 0.000 0.459 190 C N 4.278 123.566 119.300 -0.021 0.000 2.381 190 C HA 0.651 5.113 4.460 0.003 0.000 0.328 190 C C -0.568 174.192 174.990 -0.382 0.000 1.190 190 C CA -0.675 58.252 59.018 -0.152 0.000 1.369 190 C CB 0.149 27.924 27.740 0.059 0.000 2.029 190 C HN 0.972 nan 8.230 nan 0.000 0.448 191 M N 5.992 125.439 119.600 -0.255 0.000 2.144 191 M HA 0.459 4.941 4.480 0.003 0.000 0.356 191 M C -1.601 174.487 176.300 -0.352 0.000 1.217 191 M CA -0.115 55.003 55.300 -0.303 0.000 1.087 191 M CB 0.657 33.151 32.600 -0.176 0.000 1.609 191 M HN 0.753 nan 8.290 nan 0.000 0.467 192 Y N 4.202 124.546 120.300 0.074 0.000 2.593 192 Y HA 0.427 4.979 4.550 0.002 0.000 0.331 192 Y C 0.406 176.331 175.900 0.041 0.000 0.986 192 Y CA -0.493 57.650 58.100 0.072 0.000 1.262 192 Y CB 0.413 38.917 38.460 0.073 0.000 1.098 192 Y HN 0.764 nan 8.280 nan 0.000 0.506 193 S N -0.565 115.214 115.700 0.133 0.000 3.952 193 S HA 0.234 4.705 4.470 0.003 0.000 0.293 193 S C 1.160 175.808 174.600 0.081 0.000 1.090 193 S CA -0.023 58.230 58.200 0.088 0.000 1.264 193 S CB 0.322 63.551 63.200 0.050 0.000 1.393 193 S HN 0.381 nan 8.310 nan 0.000 0.757 194 S N 0.260 115.997 115.700 0.062 0.000 2.537 194 S HA 0.180 4.651 4.470 0.003 0.000 0.240 194 S C 0.645 175.280 174.600 0.058 0.000 0.981 194 S CA 0.818 59.051 58.200 0.055 0.000 0.948 194 S CB -0.679 62.549 63.200 0.048 0.000 0.759 194 S HN 1.063 nan 8.310 nan 0.000 0.531 195 S N -0.767 114.974 115.700 0.068 0.000 2.556 195 S HA 0.593 5.065 4.470 0.003 0.000 0.271 195 S C -1.414 173.242 174.600 0.094 0.000 1.135 195 S CA -0.723 57.522 58.200 0.074 0.000 0.858 195 S CB 1.842 65.083 63.200 0.069 0.000 1.114 195 S HN 0.163 nan 8.310 nan 0.000 0.468 196 V N 4.985 124.979 119.914 0.133 0.000 2.328 196 V HA 0.522 4.643 4.120 0.003 0.000 0.278 196 V C -0.665 175.581 176.094 0.254 0.000 1.021 196 V CA -0.610 61.812 62.300 0.203 0.000 0.838 196 V CB 0.875 32.867 31.823 0.283 0.000 0.999 196 V HN 0.687 nan 8.190 nan 0.000 0.447 197 I N 4.962 125.603 120.570 0.118 0.000 2.441 197 I HA 0.463 4.634 4.170 0.003 0.000 0.295 197 I C -0.587 175.544 176.117 0.023 0.000 0.994 197 I CA -0.712 60.638 61.300 0.083 0.000 1.144 197 I CB 1.656 39.579 38.000 -0.128 0.000 1.314 197 I HN 0.530 nan 8.210 nan 0.000 0.445 198 F N 6.377 126.210 119.950 -0.194 0.000 2.403 198 F HA 0.570 5.098 4.527 0.003 0.000 0.355 198 F C -0.667 174.968 175.800 -0.275 0.000 1.119 198 F CA -0.513 57.249 58.000 -0.396 0.000 1.007 198 F CB 1.247 39.633 39.000 -1.023 0.000 1.194 198 F HN 0.121 nan 8.300 nan 0.000 0.443 199 V N 7.224 126.659 119.914 -0.797 0.000 2.483 199 V HA 0.607 4.728 4.120 0.003 0.000 0.295 199 V C -0.850 174.869 176.094 -0.626 0.000 1.035 199 V CA -0.699 61.210 62.300 -0.652 0.000 0.896 199 V CB 1.604 32.838 31.823 -0.981 0.000 0.986 199 V HN 0.700 nan 8.190 nan 0.000 0.447 200 L N 3.819 124.914 121.223 -0.214 0.000 2.465 200 L HA 0.856 5.197 4.340 0.003 0.000 0.257 200 L C -0.655 176.267 176.870 0.088 0.000 0.988 200 L CA 0.162 54.967 54.840 -0.058 0.000 0.827 200 L CB 2.642 44.807 42.059 0.176 0.000 1.397 200 L HN 0.704 nan 8.230 nan 0.000 0.410 201 T N 4.072 118.691 114.554 0.110 0.000 3.011 201 T HA 0.486 4.838 4.350 0.003 0.000 0.303 201 T C 0.298 175.150 174.700 0.253 0.000 0.997 201 T CA -0.361 61.828 62.100 0.149 0.000 1.007 201 T CB 0.581 69.385 68.868 -0.105 0.000 1.017 201 T HN 0.623 nan 8.240 nan 0.000 0.443 202 I N 2.069 122.833 120.570 0.324 0.000 3.914 202 I HA 0.616 4.787 4.170 0.003 0.000 0.333 202 I C 1.301 177.587 176.117 0.282 0.000 1.449 202 I CA -0.184 61.298 61.300 0.304 0.000 1.135 202 I CB 0.022 38.191 38.000 0.282 0.000 1.073 202 I HN 0.839 nan 8.210 nan 0.000 0.401 203 G N 1.988 110.952 108.800 0.273 0.000 2.184 203 G HA2 -0.211 3.751 3.960 0.003 0.000 0.206 203 G HA3 -0.211 3.751 3.960 0.003 0.000 0.206 203 G C 0.273 175.267 174.900 0.156 0.000 0.995 203 G CA -0.297 44.964 45.100 0.268 0.000 0.651 203 G HN 0.438 nan 8.290 nan 0.000 0.511 204 K N 0.498 121.000 120.400 0.170 0.000 3.271 204 K HA 0.533 4.855 4.320 0.003 0.000 0.192 204 K C 0.484 177.194 176.600 0.184 0.000 1.108 204 K CA 0.129 56.512 56.287 0.160 0.000 0.902 204 K CB 1.155 33.760 32.500 0.175 0.000 0.889 204 K HN 1.468 nan 8.250 nan 0.000 0.520 205 G N -0.017 108.819 108.800 0.060 0.000 2.497 205 G HA2 -0.139 3.823 3.960 0.003 0.000 0.686 205 G HA3 -0.139 3.823 3.960 0.003 0.000 0.686 205 G C -1.331 173.496 174.900 -0.123 0.000 1.288 205 G CA -1.147 43.912 45.100 -0.069 0.000 0.899 205 G HN -0.003 nan 8.290 nan 0.000 0.608 206 V N 0.687 120.394 119.914 -0.344 0.000 2.417 206 V HA 0.732 4.854 4.120 0.003 0.000 0.291 206 V C -0.386 175.354 176.094 -0.589 0.000 1.024 206 V CA -0.458 61.658 62.300 -0.307 0.000 0.861 206 V CB 1.150 32.826 31.823 -0.245 0.000 0.985 206 V HN 0.608 nan 8.190 nan 0.000 0.436 207 F N 3.314 123.139 119.950 -0.209 0.000 2.469 207 F HA 0.676 5.205 4.527 0.002 0.000 0.332 207 F C 0.023 175.553 175.800 -0.451 0.000 1.103 207 F CA -0.868 56.884 58.000 -0.413 0.000 0.979 207 F CB 2.072 40.679 39.000 -0.656 0.000 1.137 207 F HN 0.158 nan 8.300 nan 0.000 0.463 208 V N 3.876 123.542 119.914 -0.414 0.000 2.417 208 V HA 0.432 4.554 4.120 0.003 0.000 0.291 208 V C -0.844 174.998 176.094 -0.420 0.000 1.024 208 V CA -0.920 61.208 62.300 -0.286 0.000 0.861 208 V CB 1.276 32.996 31.823 -0.172 0.000 0.985 208 V HN 0.494 nan 8.190 nan 0.000 0.436 209 F N 1.672 121.604 119.950 -0.031 0.000 2.477 209 F HA 0.539 5.067 4.527 0.003 0.000 0.335 209 F C 0.684 176.595 175.800 0.185 0.000 1.130 209 F CA -0.535 57.491 58.000 0.043 0.000 0.948 209 F CB 2.056 41.041 39.000 -0.024 0.000 1.154 209 F HN 0.343 nan 8.300 nan 0.000 0.439 210 T N 4.297 119.069 114.554 0.364 0.000 2.845 210 T HA 0.365 4.716 4.350 0.003 0.000 0.288 210 T C -0.566 174.365 174.700 0.384 0.000 0.980 210 T CA -0.473 61.826 62.100 0.332 0.000 1.071 210 T CB 1.269 70.242 68.868 0.175 0.000 0.941 210 T HN 0.418 nan 8.240 nan 0.000 0.487 211 L N 3.590 124.987 121.223 0.290 0.000 2.315 211 L HA 0.305 4.647 4.340 0.003 0.000 0.283 211 L C 0.047 176.871 176.870 -0.076 0.000 1.089 211 L CA -0.243 54.524 54.840 -0.121 0.000 0.833 211 L CB 0.349 42.215 42.059 -0.322 0.000 1.170 211 L HN 0.483 nan 8.230 nan 0.000 0.442 212 D N 6.931 127.276 120.400 -0.093 0.000 2.325 212 D HA 0.188 4.829 4.640 0.003 0.000 0.251 212 D C -1.837 174.366 176.300 -0.161 0.000 1.196 212 D CA -1.868 52.081 54.000 -0.085 0.000 0.866 212 D CB 1.911 42.696 40.800 -0.025 0.000 1.101 212 D HN 0.393 nan 8.370 nan 0.000 0.476 213 P HA -0.116 nan 4.420 nan 0.000 0.215 213 P C 1.663 178.829 177.300 -0.224 0.000 1.153 213 P CA 0.944 63.951 63.100 -0.156 0.000 0.853 213 P CB 0.297 31.927 31.700 -0.117 0.000 0.788 214 L N -2.496 118.497 121.223 -0.383 0.000 1.994 214 L HA -0.162 4.180 4.340 0.003 0.000 0.208 214 L C 2.014 178.530 176.870 -0.589 0.000 1.071 214 L CA 1.784 56.259 54.840 -0.610 0.000 0.745 214 L CB -1.128 40.293 42.059 -1.063 0.000 0.892 214 L HN 0.051 nan 8.230 nan 0.000 0.431 215 Y N -0.392 119.884 120.300 -0.039 0.000 2.458 215 Y HA 0.317 4.868 4.550 0.002 0.000 0.256 215 Y C 1.611 177.469 175.900 -0.070 0.000 1.159 215 Y CA -0.036 58.038 58.100 -0.044 0.000 1.261 215 Y CB 0.083 38.525 38.460 -0.030 0.000 1.119 215 Y HN 0.285 nan 8.280 nan 0.000 0.524 216 G N 1.456 110.224 108.800 -0.054 0.000 2.356 216 G HA2 -0.271 3.691 3.960 0.003 0.000 0.296 216 G HA3 -0.271 3.691 3.960 0.003 0.000 0.296 216 G C -0.297 174.519 174.900 -0.141 0.000 1.022 216 G CA 0.370 45.405 45.100 -0.109 0.000 0.961 216 G HN 0.460 nan 8.290 nan 0.000 0.510 217 E N -1.440 118.676 120.200 -0.141 0.000 2.356 217 E HA 0.467 4.819 4.350 0.003 0.000 0.275 217 E C -0.875 175.631 176.600 -0.157 0.000 0.904 217 E CA -0.997 55.322 56.400 -0.136 0.000 0.757 217 E CB 1.245 30.951 29.700 0.009 0.000 1.232 217 E HN 0.025 nan 8.360 nan 0.000 0.442 218 F N 1.426 121.364 119.950 -0.021 0.000 2.444 218 F HA 0.161 4.690 4.527 0.003 0.000 0.360 218 F C 0.270 176.145 175.800 0.124 0.000 1.106 218 F CA -0.339 57.669 58.000 0.013 0.000 1.170 218 F CB 0.732 39.633 39.000 -0.164 0.000 1.113 218 F HN 0.038 nan 8.300 nan 0.000 0.521 219 V N 5.731 125.873 119.914 0.381 0.000 2.398 219 V HA 0.204 4.325 4.120 0.003 0.000 0.286 219 V C -0.174 176.101 176.094 0.302 0.000 1.026 219 V CA -1.073 61.411 62.300 0.308 0.000 0.868 219 V CB 1.525 33.462 31.823 0.191 0.000 0.982 219 V HN 0.480 nan 8.190 nan 0.000 0.443 220 L N 5.781 127.154 121.223 0.250 0.000 2.654 220 L HA 0.169 4.511 4.340 0.003 0.000 0.271 220 L C 1.311 178.117 176.870 -0.108 0.000 1.169 220 L CA 1.321 56.044 54.840 -0.194 0.000 0.947 220 L CB 0.776 42.694 42.059 -0.235 0.000 1.232 220 L HN 0.916 nan 8.230 nan 0.000 0.486 221 T N 1.169 115.632 114.554 -0.151 0.000 3.044 221 T HA 0.266 4.618 4.350 0.003 0.000 0.260 221 T C 0.387 175.021 174.700 -0.109 0.000 1.019 221 T CA 0.050 62.107 62.100 -0.072 0.000 0.921 221 T CB -0.016 68.845 68.868 -0.013 0.000 1.053 221 T HN 0.597 nan 8.240 nan 0.000 0.533 222 Q N 0.447 120.133 119.800 -0.190 0.000 2.364 222 Q HA 0.362 4.704 4.340 0.003 0.000 0.257 222 Q C -2.077 173.777 176.000 -0.243 0.000 0.956 222 Q CA -0.413 55.277 55.803 -0.188 0.000 0.924 222 Q CB 1.711 30.335 28.738 -0.190 0.000 1.413 222 Q HN 0.409 nan 8.270 nan 0.000 0.418 223 E N 2.747 122.829 120.200 -0.197 0.000 2.202 223 E HA 0.383 4.734 4.350 0.003 0.000 0.272 223 E C -0.641 175.685 176.600 -0.456 0.000 0.951 223 E CA -0.974 55.255 56.400 -0.285 0.000 0.813 223 E CB 1.037 30.759 29.700 0.036 0.000 1.151 223 E HN 0.669 nan 8.360 nan 0.000 0.398 224 N N 1.862 120.060 118.700 -0.837 0.000 2.669 224 N HA -0.229 4.512 4.740 0.003 0.000 0.266 224 N C -0.566 174.726 175.510 -0.364 0.000 1.024 224 N CA 0.476 53.194 53.050 -0.553 0.000 0.766 224 N CB -0.835 37.475 38.487 -0.295 0.000 0.898 224 N HN 0.536 nan 8.380 nan 0.000 0.548 225 L N 0.770 121.761 121.223 -0.386 0.000 2.490 225 L HA -0.044 4.297 4.340 0.003 0.000 0.274 225 L C 0.392 177.122 176.870 -0.232 0.000 1.201 225 L CA 0.570 55.240 54.840 -0.283 0.000 0.869 225 L CB 0.434 42.322 42.059 -0.285 0.000 1.123 225 L HN 0.148 nan 8.230 nan 0.000 0.484 226 Q N 6.017 125.700 119.800 -0.195 0.000 2.325 226 Q HA 0.348 4.689 4.340 0.003 0.000 0.270 226 Q C -0.601 175.304 176.000 -0.158 0.000 1.020 226 Q CA -0.492 55.217 55.803 -0.157 0.000 0.785 226 Q CB 2.566 31.230 28.738 -0.123 0.000 1.259 226 Q HN 0.678 nan 8.270 nan 0.000 0.452 227 I N 4.060 124.540 120.570 -0.150 0.000 2.471 227 I HA 0.209 4.381 4.170 0.003 0.000 0.286 227 I C -2.049 174.008 176.117 -0.100 0.000 1.079 227 I CA -1.690 59.520 61.300 -0.150 0.000 1.398 227 I CB 1.164 39.073 38.000 -0.151 0.000 1.403 227 I HN 0.277 nan 8.210 nan 0.000 0.530 228 P HA -0.015 nan 4.420 nan 0.000 0.266 228 P C 0.412 177.693 177.300 -0.032 0.000 1.186 228 P CA 0.355 63.422 63.100 -0.055 0.000 0.767 228 P CB 0.521 32.194 31.700 -0.044 0.000 0.820 229 K N 0.949 121.338 120.400 -0.019 0.000 2.147 229 K HA -0.045 4.277 4.320 0.003 0.000 0.205 229 K C 1.075 177.685 176.600 0.016 0.000 1.049 229 K CA 2.064 58.350 56.287 -0.002 0.000 0.936 229 K CB -0.788 31.712 32.500 0.000 0.000 0.722 229 K HN 0.754 nan 8.250 nan 0.000 0.446 230 S N -3.095 112.612 115.700 0.012 0.000 2.570 230 S HA 0.688 5.160 4.470 0.003 0.000 0.270 230 S C -0.178 174.422 174.600 -0.000 0.000 1.149 230 S CA -0.257 57.958 58.200 0.026 0.000 0.837 230 S CB 1.832 65.051 63.200 0.033 0.000 1.124 230 S HN 1.064 nan 8.310 nan 0.000 0.465 231 G N -0.529 108.266 108.800 -0.009 0.000 2.759 231 G HA2 0.603 4.565 3.960 0.003 0.000 0.297 231 G HA3 0.603 4.565 3.960 0.003 0.000 0.297 231 G C -0.611 174.158 174.900 -0.219 0.000 1.434 231 G CA -0.388 44.672 45.100 -0.067 0.000 0.980 231 G HN 1.078 nan 8.290 nan 0.000 0.531 232 K N 1.428 121.610 120.400 -0.364 0.000 3.006 232 K HA 0.668 4.990 4.320 0.003 0.000 0.262 232 K C 0.037 176.364 176.600 -0.456 0.000 1.289 232 K CA -0.063 55.730 56.287 -0.823 0.000 1.245 232 K CB -0.681 31.479 32.500 -0.567 0.000 1.614 232 K HN 0.539 nan 8.250 nan 0.000 0.322 233 I N 1.065 121.545 120.570 -0.149 0.000 2.548 233 I HA 0.361 4.533 4.170 0.003 0.000 0.287 233 I C -0.843 175.504 176.117 0.382 0.000 1.103 233 I CA -1.645 59.730 61.300 0.126 0.000 1.049 233 I CB 2.065 40.094 38.000 0.050 0.000 1.232 233 I HN 0.535 nan 8.210 nan 0.000 0.429 234 Y N 3.188 123.690 120.300 0.337 0.000 2.393 234 Y HA 0.739 5.291 4.550 0.003 0.000 0.341 234 Y C -0.280 175.834 175.900 0.357 0.000 0.988 234 Y CA -1.016 57.327 58.100 0.404 0.000 1.078 234 Y CB 1.821 40.536 38.460 0.424 0.000 1.203 234 Y HN 0.401 nan 8.280 nan 0.000 0.453 235 S N 5.105 121.000 115.700 0.326 0.000 2.516 235 S HA 0.638 5.109 4.470 0.003 0.000 0.268 235 S C -1.604 172.985 174.600 -0.019 0.000 1.251 235 S CA -0.428 57.907 58.200 0.225 0.000 1.153 235 S CB -0.783 62.629 63.200 0.354 0.000 1.009 235 S HN 0.576 nan 8.310 nan 0.000 0.479 236 F N 2.350 122.276 119.950 -0.040 0.000 2.613 236 F HA 0.473 5.001 4.527 0.003 0.000 0.314 236 F C 0.176 175.561 175.800 -0.691 0.000 1.075 236 F CA -1.177 56.642 58.000 -0.302 0.000 0.945 236 F CB 1.410 40.427 39.000 0.029 0.000 1.310 236 F HN 0.372 nan 8.300 nan 0.000 0.467 237 N N 1.381 119.751 118.700 -0.550 0.000 2.645 237 N HA 0.118 4.859 4.740 0.003 0.000 0.233 237 N C 0.244 175.752 175.510 -0.003 0.000 1.058 237 N CA 0.105 52.854 53.050 -0.501 0.000 0.942 237 N CB 0.204 38.411 38.487 -0.466 0.000 1.210 237 N HN 0.619 nan 8.380 nan 0.000 0.512 238 E N 1.229 121.442 120.200 0.021 0.000 2.515 238 E HA -0.063 4.289 4.350 0.003 0.000 0.201 238 E C 1.342 177.802 176.600 -0.233 0.000 1.071 238 E CA 0.299 56.655 56.400 -0.073 0.000 0.880 238 E CB 0.146 29.852 29.700 0.010 0.000 0.828 238 E HN 0.723 nan 8.360 nan 0.000 0.540 239 G N 1.473 110.168 108.800 -0.175 0.000 2.443 239 G HA2 -0.235 3.726 3.960 0.003 0.000 0.219 239 G HA3 -0.235 3.726 3.960 0.003 0.000 0.219 239 G C 1.156 175.907 174.900 -0.249 0.000 1.131 239 G CA 0.313 45.320 45.100 -0.155 0.000 0.775 239 G HN 0.263 nan 8.290 nan 0.000 0.547 240 N N -0.723 117.729 118.700 -0.413 0.000 2.313 240 N HA 0.092 4.834 4.740 0.003 0.000 0.207 240 N C 1.161 175.927 175.510 -1.240 0.000 1.141 240 N CA -0.445 52.246 53.050 -0.598 0.000 0.830 240 N CB 0.035 38.290 38.487 -0.386 0.000 1.008 240 N HN 0.347 nan 8.380 nan 0.000 0.481 241 Y N 2.114 121.655 120.300 -1.265 0.000 2.193 241 Y HA -0.203 4.349 4.550 0.003 0.000 0.285 241 Y C 1.552 177.090 175.900 -0.604 0.000 1.166 241 Y CA 1.630 59.028 58.100 -1.169 0.000 1.181 241 Y CB 0.133 38.251 38.460 -0.569 0.000 0.976 241 Y HN -0.095 nan 8.280 nan 0.000 0.520 242 K N -0.042 120.109 120.400 -0.415 0.000 2.487 242 K HA 0.068 4.390 4.320 0.003 0.000 0.192 242 K C 1.166 177.611 176.600 -0.257 0.000 1.027 242 K CA 0.432 56.536 56.287 -0.305 0.000 1.054 242 K CB 0.038 32.459 32.500 -0.132 0.000 0.824 242 K HN 0.414 nan 8.250 nan 0.000 0.510 243 L N -0.616 120.412 121.223 -0.325 0.000 2.664 243 L HA 0.171 4.513 4.340 0.003 0.000 0.233 243 L C 0.340 177.226 176.870 0.026 0.000 1.113 243 L CA -0.326 54.430 54.840 -0.140 0.000 0.896 243 L CB 0.014 42.005 42.059 -0.112 0.000 1.163 243 L HN 0.112 nan 8.230 nan 0.000 0.497 244 W N 1.380 122.608 121.300 -0.119 0.000 2.183 244 W HA 0.226 4.887 4.660 0.003 0.000 0.348 244 W C 0.390 176.841 176.519 -0.113 0.000 1.257 244 W CA -1.311 55.973 57.345 -0.101 0.000 1.324 244 W CB 0.121 29.505 29.460 -0.126 0.000 1.144 244 W HN -0.117 nan 8.180 nan 0.000 0.622 245 D N 0.838 121.343 120.400 0.176 0.000 2.361 245 D HA -0.036 4.606 4.640 0.003 0.000 0.239 245 D C 1.327 177.654 176.300 0.045 0.000 1.200 245 D CA -0.002 54.045 54.000 0.078 0.000 0.915 245 D CB 0.714 41.554 40.800 0.066 0.000 1.170 245 D HN 0.239 nan 8.370 nan 0.000 0.444 246 E N 0.667 120.879 120.200 0.021 0.000 2.265 246 E HA -0.135 4.217 4.350 0.003 0.000 0.196 246 E C 1.248 177.873 176.600 0.041 0.000 0.996 246 E CA 0.685 57.093 56.400 0.013 0.000 0.832 246 E CB -0.166 29.539 29.700 0.008 0.000 0.756 246 E HN 0.424 nan 8.360 nan 0.000 0.491 247 N N 0.587 119.314 118.700 0.045 0.000 2.039 247 N HA -0.163 4.579 4.740 0.003 0.000 0.193 247 N C 1.769 177.330 175.510 0.086 0.000 1.044 247 N CA 0.841 53.928 53.050 0.061 0.000 0.847 247 N CB -0.238 38.266 38.487 0.029 0.000 1.030 247 N HN 0.013 nan 8.380 nan 0.000 0.422 248 L N 1.676 122.919 121.223 0.034 0.000 2.046 248 L HA -0.082 4.260 4.340 0.003 0.000 0.208 248 L C 1.677 178.598 176.870 0.085 0.000 1.077 248 L CA 1.701 56.541 54.840 0.001 0.000 0.747 248 L CB -0.401 41.597 42.059 -0.103 0.000 0.896 248 L HN 0.074 nan 8.230 nan 0.000 0.432 249 K N -0.845 119.622 120.400 0.111 0.000 2.113 249 K HA -0.218 4.104 4.320 0.003 0.000 0.208 249 K C 2.169 178.886 176.600 0.195 0.000 1.047 249 K CA 1.148 57.524 56.287 0.147 0.000 0.928 249 K CB -0.158 32.279 32.500 -0.104 0.000 0.716 249 K HN 0.145 nan 8.250 nan 0.000 0.446 250 K N 0.581 121.070 120.400 0.148 0.000 2.025 250 K HA -0.138 4.183 4.320 0.003 0.000 0.207 250 K C 2.003 178.697 176.600 0.156 0.000 1.049 250 K CA 1.248 57.643 56.287 0.179 0.000 0.933 250 K CB -0.431 32.203 32.500 0.224 0.000 0.714 250 K HN 0.250 nan 8.250 nan 0.000 0.438 251 Y N 1.230 121.479 120.300 -0.085 0.000 2.097 251 Y HA -0.257 4.295 4.550 0.003 0.000 0.282 251 Y C 2.006 177.586 175.900 -0.533 0.000 1.152 251 Y CA 1.473 59.186 58.100 -0.645 0.000 1.136 251 Y CB -0.105 37.934 38.460 -0.702 0.000 0.975 251 Y HN -0.087 nan 8.280 nan 0.000 0.498 252 I N 0.947 121.210 120.570 -0.512 0.000 2.208 252 I HA -0.322 3.850 4.170 0.003 0.000 0.245 252 I C 1.869 177.692 176.117 -0.489 0.000 1.097 252 I CA 1.664 62.605 61.300 -0.599 0.000 1.363 252 I CB -1.306 36.634 38.000 -0.100 0.000 1.051 252 I HN 0.407 nan 8.210 nan 0.000 0.413 253 D N 0.828 121.088 120.400 -0.233 0.000 2.117 253 D HA -0.158 4.484 4.640 0.003 0.000 0.198 253 D C 1.621 177.785 176.300 -0.227 0.000 0.982 253 D CA 1.134 55.029 54.000 -0.174 0.000 0.828 253 D CB -0.232 40.552 40.800 -0.026 0.000 0.967 253 D HN 0.300 nan 8.370 nan 0.000 0.464 254 D N 0.233 120.491 120.400 -0.237 0.000 2.310 254 D HA -0.049 4.592 4.640 0.003 0.000 0.212 254 D C 2.189 178.260 176.300 -0.382 0.000 0.965 254 D CA 0.162 54.037 54.000 -0.208 0.000 0.879 254 D CB -0.055 40.722 40.800 -0.038 0.000 0.921 254 D HN 0.273 nan 8.370 nan 0.000 0.510 255 L N 0.254 121.085 121.223 -0.653 0.000 2.131 255 L HA -0.048 4.294 4.340 0.003 0.000 0.206 255 L C 1.991 178.602 176.870 -0.432 0.000 1.087 255 L CA 0.862 55.180 54.840 -0.869 0.000 0.767 255 L CB -0.181 41.055 42.059 -1.372 0.000 0.917 255 L HN -0.075 nan 8.230 nan 0.000 0.441 256 K N -0.215 119.996 120.400 -0.316 0.000 2.504 256 K HA -0.009 4.313 4.320 0.003 0.000 0.195 256 K C 0.198 176.757 176.600 -0.068 0.000 1.036 256 K CA 0.202 56.412 56.287 -0.128 0.000 0.984 256 K CB 0.044 32.467 32.500 -0.128 0.000 0.788 256 K HN 0.155 nan 8.250 nan 0.000 0.488 257 E N 2.929 123.077 120.200 -0.087 0.000 2.166 257 E HA 0.053 4.405 4.350 0.003 0.000 0.279 257 E C -2.307 174.295 176.600 0.003 0.000 1.095 257 E CA -2.120 54.257 56.400 -0.039 0.000 0.888 257 E CB 0.624 30.297 29.700 -0.045 0.000 1.041 257 E HN 0.101 nan 8.360 nan 0.000 0.414 258 P HA -0.044 nan 4.420 nan 0.000 0.254 258 P C 0.527 177.847 177.300 0.034 0.000 1.186 258 P CA 0.167 63.286 63.100 0.032 0.000 0.868 258 P CB 0.175 31.887 31.700 0.020 0.000 0.856 259 G N 4.308 113.141 108.800 0.055 0.000 2.443 259 G HA2 0.195 4.157 3.960 0.003 0.000 0.286 259 G HA3 0.195 4.157 3.960 0.003 0.000 0.286 259 G C -0.301 174.621 174.900 0.037 0.000 1.393 259 G CA 0.080 45.212 45.100 0.053 0.000 1.080 259 G HN 0.397 nan 8.290 nan 0.000 0.566 260 P HA -0.222 nan 4.420 nan 0.000 0.221 260 P C 2.301 179.613 177.300 0.020 0.000 1.160 260 P CA 3.988 67.104 63.100 0.026 0.000 0.933 260 P CB -0.675 31.041 31.700 0.027 0.000 0.793 261 S N -2.122 113.590 115.700 0.020 0.000 2.412 261 S HA 0.348 4.820 4.470 0.003 0.000 0.199 261 S C 1.863 176.471 174.600 0.014 0.000 1.099 261 S CA 2.403 60.612 58.200 0.014 0.000 1.243 261 S CB -0.697 62.510 63.200 0.011 0.000 0.996 261 S HN 0.973 nan 8.310 nan 0.000 0.402 262 G N -2.147 106.663 108.800 0.017 0.000 4.755 262 G HA2 0.509 4.470 3.960 0.003 0.000 0.220 262 G HA3 0.509 4.470 3.960 0.003 0.000 0.220 262 G C -0.114 174.798 174.900 0.020 0.000 0.675 262 G CA 0.807 45.917 45.100 0.016 0.000 1.040 262 G HN 0.906 nan 8.290 nan 0.000 0.727 263 K N 1.914 122.329 120.400 0.026 0.000 2.307 263 K HA 0.875 5.197 4.320 0.003 0.000 0.263 263 K C -2.383 174.253 176.600 0.060 0.000 0.973 263 K CA -1.633 54.672 56.287 0.031 0.000 0.846 263 K CB 1.580 34.089 32.500 0.015 0.000 1.100 263 K HN 0.186 nan 8.250 nan 0.000 0.438 264 P HA 0.282 nan 4.420 nan 0.000 0.279 264 P C -0.543 176.890 177.300 0.222 0.000 1.282 264 P CA -0.539 62.645 63.100 0.140 0.000 0.788 264 P CB 0.351 32.111 31.700 0.101 0.000 1.139 265 Y N -0.650 119.690 120.300 0.067 0.000 2.385 265 Y HA 0.088 4.640 4.550 0.003 0.000 0.346 265 Y C 1.436 177.440 175.900 0.173 0.000 1.270 265 Y CA 0.634 58.821 58.100 0.145 0.000 1.472 265 Y CB 0.149 38.746 38.460 0.230 0.000 1.354 265 Y HN 0.208 nan 8.280 nan 0.000 0.611 266 S N 0.643 116.477 115.700 0.223 0.000 2.489 266 S HA 0.744 5.216 4.470 0.003 0.000 0.291 266 S C -0.699 173.871 174.600 -0.049 0.000 1.151 266 S CA -0.750 57.494 58.200 0.074 0.000 1.082 266 S CB 0.845 64.042 63.200 -0.006 0.000 1.019 266 S HN 0.695 nan 8.310 nan 0.000 0.492 267 A N 3.971 126.670 122.820 -0.202 0.000 2.304 267 A HA 0.823 5.145 4.320 0.003 0.000 0.323 267 A C -0.411 177.055 177.584 -0.198 0.000 1.195 267 A CA -0.746 50.992 52.037 -0.499 0.000 0.826 267 A CB 0.570 19.248 19.000 -0.538 0.000 1.184 267 A HN 0.630 nan 8.150 nan 0.000 0.496 268 R N 1.306 121.731 120.500 -0.125 0.000 2.515 268 R HA 0.358 4.700 4.340 0.003 0.000 0.291 268 R C -2.324 174.064 176.300 0.148 0.000 1.046 268 R CA -0.383 55.724 56.100 0.010 0.000 0.914 268 R CB 1.414 31.718 30.300 0.006 0.000 1.191 268 R HN 0.768 nan 8.270 nan 0.000 0.435 269 Y N 3.420 123.723 120.300 0.004 0.000 2.301 269 Y HA 0.323 4.875 4.550 0.003 0.000 0.325 269 Y C 0.531 176.466 175.900 0.058 0.000 1.103 269 Y CA -0.471 57.663 58.100 0.056 0.000 1.182 269 Y CB 0.948 39.442 38.460 0.057 0.000 1.139 269 Y HN 0.615 nan 8.280 nan 0.000 0.443 270 I N 2.998 123.454 120.570 -0.189 0.000 2.277 270 I HA 0.030 4.202 4.170 0.003 0.000 0.243 270 I C 1.824 177.807 176.117 -0.224 0.000 1.094 270 I CA 1.708 62.920 61.300 -0.146 0.000 1.393 270 I CB -0.079 37.854 38.000 -0.112 0.000 1.078 270 I HN 0.945 nan 8.210 nan 0.000 0.417 271 G N -0.022 108.464 108.800 -0.523 0.000 2.316 271 G HA2 -0.231 3.731 3.960 0.003 0.000 0.203 271 G HA3 -0.231 3.731 3.960 0.003 0.000 0.203 271 G C 0.617 175.400 174.900 -0.196 0.000 0.999 271 G CA 0.111 44.988 45.100 -0.372 0.000 0.649 271 G HN 0.318 nan 8.290 nan 0.000 0.489 272 S N 0.977 116.571 115.700 -0.177 0.000 2.439 272 S HA 0.504 4.976 4.470 0.003 0.000 0.282 272 S C 1.582 176.088 174.600 -0.156 0.000 1.170 272 S CA 0.159 58.291 58.200 -0.113 0.000 1.054 272 S CB 1.045 64.196 63.200 -0.080 0.000 0.956 272 S HN 1.064 nan 8.310 nan 0.000 0.490 273 L N 7.327 128.468 121.223 -0.135 0.000 2.012 273 L HA -0.049 4.293 4.340 0.003 0.000 0.210 273 L C 2.092 178.774 176.870 -0.314 0.000 1.073 273 L CA 2.072 56.771 54.840 -0.235 0.000 0.748 273 L CB -0.830 41.118 42.059 -0.185 0.000 0.891 273 L HN 0.625 nan 8.230 nan 0.000 0.431 274 V N 0.132 119.886 119.914 -0.267 0.000 2.343 274 V HA -0.184 3.937 4.120 0.003 0.000 0.247 274 V C 2.606 178.582 176.094 -0.196 0.000 1.051 274 V CA 1.747 63.854 62.300 -0.322 0.000 1.036 274 V CB -1.577 30.071 31.823 -0.293 0.000 0.654 274 V HN 0.651 nan 8.190 nan 0.000 0.451 275 G N -0.574 108.148 108.800 -0.130 0.000 2.404 275 G HA2 -0.228 3.734 3.960 0.003 0.000 0.215 275 G HA3 -0.228 3.734 3.960 0.003 0.000 0.215 275 G C 1.311 176.179 174.900 -0.054 0.000 1.174 275 G CA 0.934 46.001 45.100 -0.055 0.000 0.780 275 G HN 0.475 nan 8.290 nan 0.000 0.537 276 D N -0.101 120.214 120.400 -0.141 0.000 2.117 276 D HA -0.082 4.559 4.640 0.003 0.000 0.198 276 D C 2.020 178.207 176.300 -0.189 0.000 0.982 276 D CA 0.517 54.429 54.000 -0.146 0.000 0.828 276 D CB -0.248 40.444 40.800 -0.179 0.000 0.967 276 D HN 0.266 nan 8.370 nan 0.000 0.464 277 F N 1.221 120.893 119.950 -0.463 0.000 2.134 277 F HA -0.202 4.327 4.527 0.003 0.000 0.299 277 F C 2.407 178.076 175.800 -0.217 0.000 1.097 277 F CA 1.574 59.322 58.000 -0.419 0.000 1.264 277 F CB -0.442 38.240 39.000 -0.530 0.000 1.001 277 F HN -0.005 nan 8.300 nan 0.000 0.479 278 H N 0.275 119.184 119.070 -0.268 0.000 2.319 278 H HA -0.149 4.409 4.556 0.002 0.000 0.299 278 H C 2.580 177.794 175.328 -0.190 0.000 1.092 278 H CA 2.377 58.304 56.048 -0.201 0.000 1.302 278 H CB -0.353 29.397 29.762 -0.021 0.000 1.373 278 H HN 0.200 nan 8.280 nan 0.000 0.497 279 R N -0.556 119.888 120.500 -0.093 0.000 2.120 279 R HA -0.115 4.226 4.340 0.003 0.000 0.234 279 R C 1.664 177.926 176.300 -0.062 0.000 1.123 279 R CA 1.789 57.891 56.100 0.004 0.000 0.975 279 R CB -0.205 30.158 30.300 0.105 0.000 0.866 279 R HN 0.382 nan 8.270 nan 0.000 0.446 280 T N 1.263 115.709 114.554 -0.179 0.000 2.857 280 T HA -0.093 4.258 4.350 0.003 0.000 0.266 280 T C 1.606 176.120 174.700 -0.310 0.000 1.048 280 T CA 0.766 62.762 62.100 -0.174 0.000 1.139 280 T CB -0.086 68.687 68.868 -0.158 0.000 0.874 280 T HN 0.115 nan 8.240 nan 0.000 0.455 281 L N 0.784 121.685 121.223 -0.537 0.000 2.056 281 L HA 0.093 4.434 4.340 0.003 0.000 0.207 281 L C 2.073 178.662 176.870 -0.468 0.000 1.078 281 L CA 1.556 56.064 54.840 -0.553 0.000 0.749 281 L CB -0.486 41.168 42.059 -0.675 0.000 0.901 281 L HN 0.242 nan 8.230 nan 0.000 0.433 282 L N -2.140 118.728 121.223 -0.592 0.000 2.049 282 L HA -0.160 4.182 4.340 0.003 0.000 0.203 282 L C 1.879 178.322 176.870 -0.711 0.000 1.074 282 L CA 1.231 55.623 54.840 -0.747 0.000 0.749 282 L CB -0.519 40.867 42.059 -1.123 0.000 0.907 282 L HN 0.258 nan 8.230 nan 0.000 0.439 283 Y N -0.267 119.925 120.300 -0.179 0.000 2.458 283 Y HA 0.403 4.955 4.550 0.002 0.000 0.256 283 Y C 1.330 177.168 175.900 -0.103 0.000 1.159 283 Y CA 0.126 58.153 58.100 -0.122 0.000 1.261 283 Y CB 0.075 38.477 38.460 -0.098 0.000 1.119 283 Y HN 0.233 nan 8.280 nan 0.000 0.524 284 G N -0.063 108.723 108.800 -0.022 0.000 2.795 284 G HA2 0.298 4.259 3.960 0.003 0.000 0.664 284 G HA3 0.298 4.259 3.960 0.003 0.000 0.664 284 G C 0.018 174.936 174.900 0.029 0.000 1.381 284 G CA -0.410 44.680 45.100 -0.017 0.000 0.853 284 G HN 1.116 nan 8.290 nan 0.000 0.545 285 G N -1.150 107.682 108.800 0.053 0.000 2.280 285 G HA2 0.478 4.440 3.960 0.003 0.000 0.277 285 G HA3 0.478 4.440 3.960 0.003 0.000 0.277 285 G C -0.780 174.223 174.900 0.172 0.000 1.288 285 G CA 0.064 45.237 45.100 0.122 0.000 1.075 285 G HN 2.214 nan 8.290 nan 0.000 0.480 286 I N -0.310 120.415 120.570 0.258 0.000 2.656 286 I HA 0.711 4.883 4.170 0.003 0.000 0.292 286 I C -1.502 174.758 176.117 0.238 0.000 1.144 286 I CA -1.186 60.277 61.300 0.271 0.000 1.038 286 I CB 2.044 40.264 38.000 0.368 0.000 1.244 286 I HN 0.884 nan 8.210 nan 0.000 0.420 287 Y N 6.124 126.424 120.300 0.000 0.000 2.429 287 Y HA 0.831 5.383 4.550 0.003 0.000 0.342 287 Y C -0.403 175.261 175.900 -0.392 0.000 1.004 287 Y CA -0.495 57.506 58.100 -0.165 0.000 1.075 287 Y CB 2.132 40.580 38.460 -0.021 0.000 1.214 287 Y HN 0.559 nan 8.280 nan 0.000 0.455 288 G N 3.514 111.408 108.800 -1.510 0.000 2.753 288 G HA2 0.383 4.345 3.960 0.003 0.000 0.297 288 G HA3 0.383 4.345 3.960 0.003 0.000 0.297 288 G C -2.703 171.485 174.900 -1.187 0.000 1.430 288 G CA -0.573 43.712 45.100 -1.358 0.000 1.040 288 G HN 0.517 nan 8.290 nan 0.000 0.530 289 Y N 3.880 123.679 120.300 -0.834 0.000 2.662 289 Y HA 0.437 4.989 4.550 0.003 0.000 0.358 289 Y C -2.246 173.415 175.900 -0.399 0.000 1.041 289 Y CA -2.473 55.358 58.100 -0.448 0.000 1.184 289 Y CB 1.871 40.205 38.460 -0.209 0.000 1.114 289 Y HN 0.431 nan 8.280 nan 0.000 0.650 290 P HA 0.192 nan 4.420 nan 0.000 0.274 290 P C -0.764 176.579 177.300 0.072 0.000 1.256 290 P CA -0.470 62.547 63.100 -0.137 0.000 0.795 290 P CB 1.214 32.792 31.700 -0.203 0.000 1.038 291 R N 0.545 121.112 120.500 0.112 0.000 2.390 291 R HA 0.440 4.782 4.340 0.003 0.000 0.291 291 R C -0.379 176.032 176.300 0.185 0.000 1.070 291 R CA -0.485 55.706 56.100 0.152 0.000 1.014 291 R CB 0.003 30.380 30.300 0.128 0.000 1.007 291 R HN 0.437 nan 8.270 nan 0.000 0.466 292 D N 1.431 121.961 120.400 0.217 0.000 2.585 292 D HA 0.291 4.932 4.640 0.003 0.000 0.254 292 D C 0.935 177.326 176.300 0.151 0.000 1.067 292 D CA -0.639 53.509 54.000 0.246 0.000 1.090 292 D CB 0.821 41.824 40.800 0.338 0.000 1.408 292 D HN 0.400 nan 8.370 nan 0.000 0.554 293 K N 0.121 120.590 120.400 0.116 0.000 2.113 293 K HA -0.219 4.103 4.320 0.003 0.000 0.208 293 K C 1.869 178.508 176.600 0.066 0.000 1.047 293 K CA 2.241 58.570 56.287 0.070 0.000 0.928 293 K CB -1.031 31.492 32.500 0.038 0.000 0.716 293 K HN 0.605 nan 8.250 nan 0.000 0.446 294 K N -0.082 120.364 120.400 0.076 0.000 2.167 294 K HA 0.007 4.328 4.320 0.003 0.000 0.203 294 K C -0.057 176.595 176.600 0.087 0.000 1.052 294 K CA 1.195 57.525 56.287 0.072 0.000 0.956 294 K CB 0.223 32.766 32.500 0.072 0.000 0.735 294 K HN 0.292 nan 8.250 nan 0.000 0.451 295 S N 0.612 116.381 115.700 0.115 0.000 2.399 295 S HA 0.226 4.698 4.470 0.003 0.000 0.215 295 S C 0.113 174.781 174.600 0.113 0.000 1.456 295 S CA -0.430 57.840 58.200 0.117 0.000 1.199 295 S CB 1.555 64.851 63.200 0.161 0.000 1.063 295 S HN 0.353 nan 8.310 nan 0.000 0.476 296 K N 1.368 121.819 120.400 0.086 0.000 2.585 296 K HA 0.047 4.369 4.320 0.003 0.000 0.194 296 K C 0.657 177.304 176.600 0.078 0.000 1.037 296 K CA 1.124 57.458 56.287 0.079 0.000 0.964 296 K CB -0.366 32.169 32.500 0.059 0.000 0.787 296 K HN 0.483 nan 8.250 nan 0.000 0.488 297 N N -0.905 117.841 118.700 0.078 0.000 2.545 297 N HA 0.258 4.999 4.740 0.003 0.000 0.283 297 N C 0.019 175.567 175.510 0.063 0.000 1.596 297 N CA 0.585 53.675 53.050 0.068 0.000 0.862 297 N CB 0.646 39.162 38.487 0.048 0.000 1.422 297 N HN 0.641 nan 8.380 nan 0.000 0.489 298 G N 1.147 110.004 108.800 0.095 0.000 2.846 298 G HA2 -0.273 3.689 3.960 0.003 0.000 0.660 298 G HA3 -0.273 3.689 3.960 0.003 0.000 0.660 298 G C 0.355 175.262 174.900 0.010 0.000 1.464 298 G CA 0.062 45.218 45.100 0.094 0.000 0.891 298 G HN 0.291 nan 8.290 nan 0.000 0.552 299 K N -0.789 119.512 120.400 -0.165 0.000 2.350 299 K HA 0.238 4.560 4.320 0.003 0.000 0.196 299 K C 1.236 177.659 176.600 -0.295 0.000 1.084 299 K CA -0.126 56.002 56.287 -0.265 0.000 0.967 299 K CB -0.015 32.218 32.500 -0.444 0.000 0.950 299 K HN 0.507 nan 8.250 nan 0.000 0.512 300 L N 3.671 124.658 121.223 -0.394 0.000 2.455 300 L HA 0.155 4.497 4.340 0.003 0.000 0.272 300 L C 0.181 176.976 176.870 -0.124 0.000 1.174 300 L CA -0.154 54.540 54.840 -0.242 0.000 0.869 300 L CB 0.446 42.373 42.059 -0.220 0.000 1.130 300 L HN 0.089 nan 8.230 nan 0.000 0.474 301 R N 1.988 122.444 120.500 -0.074 0.000 2.442 301 R HA 0.033 4.375 4.340 0.003 0.000 0.291 301 R C 0.917 177.139 176.300 -0.129 0.000 1.069 301 R CA -0.599 55.465 56.100 -0.059 0.000 1.022 301 R CB 0.803 31.135 30.300 0.053 0.000 0.976 301 R HN 0.492 nan 8.270 nan 0.000 0.443 302 L N 4.210 125.335 121.223 -0.163 0.000 1.955 302 L HA -0.201 4.140 4.340 0.003 0.000 0.213 302 L C 1.793 178.528 176.870 -0.225 0.000 1.072 302 L CA 1.828 56.569 54.840 -0.166 0.000 0.755 302 L CB -0.648 41.327 42.059 -0.139 0.000 0.888 302 L HN 0.672 nan 8.230 nan 0.000 0.432 303 L N -1.577 119.401 121.223 -0.410 0.000 2.056 303 L HA -0.198 4.144 4.340 0.003 0.000 0.207 303 L C 2.227 178.903 176.870 -0.324 0.000 1.078 303 L CA 1.747 56.317 54.840 -0.450 0.000 0.749 303 L CB -0.702 40.918 42.059 -0.732 0.000 0.901 303 L HN 0.383 nan 8.230 nan 0.000 0.433 304 Y N -0.883 119.376 120.300 -0.068 0.000 2.365 304 Y HA 0.039 4.591 4.550 0.003 0.000 0.293 304 Y C 2.314 178.147 175.900 -0.112 0.000 1.119 304 Y CA 0.947 58.998 58.100 -0.082 0.000 1.203 304 Y CB -0.365 38.025 38.460 -0.117 0.000 1.026 304 Y HN 0.262 nan 8.280 nan 0.000 0.549 305 E N -1.967 118.222 120.200 -0.018 0.000 2.357 305 E HA 0.054 4.406 4.350 0.003 0.000 0.202 305 E C 2.012 178.514 176.600 -0.163 0.000 0.855 305 E CA 0.708 57.044 56.400 -0.108 0.000 1.048 305 E CB -0.386 29.246 29.700 -0.113 0.000 1.037 305 E HN 0.201 nan 8.360 nan 0.000 0.499 306 C N 1.360 120.580 119.300 -0.133 0.000 2.453 306 C HA 0.034 4.496 4.460 0.003 0.000 0.277 306 C C 2.789 177.717 174.990 -0.104 0.000 1.262 306 C CA 0.927 59.870 59.018 -0.125 0.000 1.718 306 C CB -0.914 26.775 27.740 -0.086 0.000 2.031 306 C HN 0.526 nan 8.230 nan 0.000 0.480 307 A N 1.981 124.757 122.820 -0.073 0.000 1.851 307 A HA -0.126 4.196 4.320 0.003 0.000 0.216 307 A C 0.244 177.817 177.584 -0.018 0.000 1.195 307 A CA 2.105 54.127 52.037 -0.025 0.000 0.622 307 A CB -1.945 17.059 19.000 0.007 0.000 0.831 307 A HN 0.435 nan 8.150 nan 0.000 0.444 308 P HA -0.171 nan 4.420 nan 0.000 0.215 308 P C 1.712 178.950 177.300 -0.103 0.000 1.157 308 P CA 1.358 64.416 63.100 -0.069 0.000 0.868 308 P CB -0.172 31.441 31.700 -0.144 0.000 0.788 309 M N -0.889 118.543 119.600 -0.281 0.000 2.108 309 M HA -0.116 4.366 4.480 0.003 0.000 0.261 309 M C 2.056 178.225 176.300 -0.219 0.000 1.066 309 M CA 1.859 56.818 55.300 -0.568 0.000 1.107 309 M CB -1.870 30.177 32.600 -0.922 0.000 1.356 309 M HN -0.080 nan 8.290 nan 0.000 0.406 310 S N 0.296 115.953 115.700 -0.072 0.000 2.368 310 S HA -0.089 4.383 4.470 0.003 0.000 0.224 310 S C 1.668 176.355 174.600 0.144 0.000 1.029 310 S CA 0.766 59.000 58.200 0.058 0.000 0.988 310 S CB -0.434 62.800 63.200 0.056 0.000 0.838 310 S HN 0.388 nan 8.310 nan 0.000 0.462 311 F N 2.519 122.455 119.950 -0.023 0.000 2.134 311 F HA -0.034 4.495 4.527 0.003 0.000 0.299 311 F C 1.790 177.600 175.800 0.017 0.000 1.097 311 F CA 0.806 58.801 58.000 -0.007 0.000 1.264 311 F CB -0.583 38.395 39.000 -0.036 0.000 1.001 311 F HN 0.117 nan 8.300 nan 0.000 0.479 312 I N -0.932 119.629 120.570 -0.015 0.000 2.142 312 I HA -0.286 3.886 4.170 0.003 0.000 0.240 312 I C 2.552 178.669 176.117 0.000 0.000 1.078 312 I CA 1.443 62.706 61.300 -0.062 0.000 1.343 312 I CB -0.858 37.230 38.000 0.145 0.000 1.046 312 I HN 0.026 nan 8.210 nan 0.000 0.405 313 V N 0.876 120.890 119.914 0.167 0.000 2.392 313 V HA -0.293 3.829 4.120 0.003 0.000 0.249 313 V C 2.305 178.408 176.094 0.015 0.000 1.059 313 V CA 2.094 64.472 62.300 0.129 0.000 1.051 313 V CB -0.404 31.566 31.823 0.246 0.000 0.658 313 V HN 0.426 nan 8.190 nan 0.000 0.455 314 E N -1.130 119.071 120.200 0.003 0.000 2.204 314 E HA -0.194 4.158 4.350 0.003 0.000 0.194 314 E C 2.197 178.744 176.600 -0.088 0.000 0.989 314 E CA 0.898 57.288 56.400 -0.018 0.000 0.824 314 E CB -0.012 29.709 29.700 0.035 0.000 0.756 314 E HN 0.608 nan 8.360 nan 0.000 0.477 315 Q N -0.639 119.049 119.800 -0.187 0.000 2.331 315 Q HA 0.040 4.382 4.340 0.003 0.000 0.203 315 Q C 1.628 177.532 176.000 -0.160 0.000 0.944 315 Q CA 0.686 56.358 55.803 -0.218 0.000 0.892 315 Q CB 0.413 28.933 28.738 -0.364 0.000 0.983 315 Q HN 0.160 nan 8.270 nan 0.000 0.482 316 A N -0.127 122.611 122.820 -0.137 0.000 2.251 316 A HA 0.382 4.703 4.320 0.003 0.000 0.209 316 A C 1.242 178.762 177.584 -0.108 0.000 1.187 316 A CA 0.721 52.675 52.037 -0.139 0.000 0.823 316 A CB -0.069 18.845 19.000 -0.144 0.000 0.846 316 A HN 0.347 nan 8.150 nan 0.000 0.486 317 G N -1.789 106.964 108.800 -0.079 0.000 2.171 317 G HA2 0.063 4.024 3.960 0.003 0.000 0.238 317 G HA3 0.063 4.024 3.960 0.003 0.000 0.238 317 G C 0.559 175.439 174.900 -0.033 0.000 1.039 317 G CA 0.348 45.416 45.100 -0.053 0.000 0.759 317 G HN 1.329 nan 8.290 nan 0.000 0.501 318 G N -1.048 107.739 108.800 -0.021 0.000 3.107 318 G HA2 0.772 4.734 3.960 0.003 0.000 0.232 318 G HA3 0.772 4.734 3.960 0.003 0.000 0.232 318 G C -0.534 174.385 174.900 0.032 0.000 1.339 318 G CA -0.201 44.902 45.100 0.004 0.000 1.033 318 G HN 0.533 nan 8.290 nan 0.000 0.567 319 K N -1.301 119.132 120.400 0.056 0.000 2.464 319 K HA 0.593 4.914 4.320 0.003 0.000 0.253 319 K C -1.000 175.659 176.600 0.098 0.000 0.933 319 K CA -0.748 55.580 56.287 0.069 0.000 0.801 319 K CB 2.105 34.639 32.500 0.057 0.000 1.271 319 K HN 0.730 nan 8.250 nan 0.000 0.430 320 G N 1.228 110.086 108.800 0.097 0.000 2.675 320 G HA2 0.420 4.382 3.960 0.003 0.000 0.297 320 G HA3 0.420 4.382 3.960 0.003 0.000 0.297 320 G C -1.343 173.615 174.900 0.097 0.000 1.399 320 G CA -0.340 44.825 45.100 0.108 0.000 0.981 320 G HN 0.414 nan 8.290 nan 0.000 0.519 321 S N 0.808 116.580 115.700 0.121 0.000 2.634 321 S HA 0.531 5.003 4.470 0.003 0.000 0.296 321 S C 0.233 174.940 174.600 0.177 0.000 1.104 321 S CA -0.500 57.770 58.200 0.116 0.000 0.920 321 S CB 1.903 65.148 63.200 0.076 0.000 1.111 321 S HN 0.588 nan 8.310 nan 0.000 0.493 322 D N 0.545 121.034 120.400 0.149 0.000 2.342 322 D HA 0.298 4.939 4.640 0.003 0.000 0.221 322 D C 1.194 177.627 176.300 0.223 0.000 1.101 322 D CA 0.709 54.823 54.000 0.191 0.000 0.837 322 D CB 0.013 40.886 40.800 0.121 0.000 0.938 322 D HN 0.970 nan 8.370 nan 0.000 0.508 323 G N 0.282 109.117 108.800 0.058 0.000 2.491 323 G HA2 -0.260 3.702 3.960 0.003 0.000 0.203 323 G HA3 -0.260 3.702 3.960 0.003 0.000 0.203 323 G C 0.957 175.548 174.900 -0.516 0.000 1.052 323 G CA 0.089 44.946 45.100 -0.406 0.000 0.675 323 G HN 0.481 nan 8.290 nan 0.000 0.504 324 H N 0.489 119.533 119.070 -0.042 0.000 3.091 324 H HA 0.426 4.984 4.556 0.003 0.000 0.249 324 H C 1.128 176.448 175.328 -0.013 0.000 0.985 324 H CA 0.806 56.832 56.048 -0.037 0.000 1.177 324 H CB 0.729 30.476 29.762 -0.025 0.000 1.456 324 H HN 0.680 nan 8.280 nan 0.000 0.467 325 Q N 0.135 120.002 119.800 0.112 0.000 2.553 325 Q HA 0.336 4.677 4.340 0.003 0.000 0.293 325 Q C -0.797 175.241 176.000 0.063 0.000 1.038 325 Q CA -1.261 54.587 55.803 0.076 0.000 0.777 325 Q CB 2.029 30.810 28.738 0.071 0.000 1.487 325 Q HN 0.040 nan 8.270 nan 0.000 0.426 326 R N 1.215 121.747 120.500 0.054 0.000 2.446 326 R HA 0.059 4.401 4.340 0.003 0.000 0.325 326 R C 0.457 176.788 176.300 0.051 0.000 0.997 326 R CA 0.124 56.256 56.100 0.054 0.000 1.010 326 R CB 0.324 30.654 30.300 0.050 0.000 0.946 326 R HN 0.691 nan 8.270 nan 0.000 0.422 327 V N 6.081 126.028 119.914 0.055 0.000 2.313 327 V HA -0.360 3.762 4.120 0.003 0.000 0.253 327 V C 2.175 178.287 176.094 0.030 0.000 1.070 327 V CA 2.045 64.370 62.300 0.041 0.000 1.057 327 V CB -0.502 31.344 31.823 0.038 0.000 0.653 327 V HN 0.787 nan 8.190 nan 0.000 0.450 328 L N -0.437 120.812 121.223 0.042 0.000 2.131 328 L HA -0.171 4.170 4.340 0.003 0.000 0.210 328 L C 2.262 179.146 176.870 0.023 0.000 1.092 328 L CA 1.456 56.318 54.840 0.036 0.000 0.759 328 L CB -0.740 41.354 42.059 0.059 0.000 0.903 328 L HN 0.340 nan 8.230 nan 0.000 0.435 329 D N 0.391 120.807 120.400 0.027 0.000 2.219 329 D HA 0.005 4.647 4.640 0.003 0.000 0.205 329 D C 0.976 177.282 176.300 0.010 0.000 0.970 329 D CA 0.727 54.738 54.000 0.020 0.000 0.851 329 D CB -0.006 40.808 40.800 0.025 0.000 0.943 329 D HN 0.273 nan 8.370 nan 0.000 0.488 330 I N 1.691 122.266 120.570 0.009 0.000 2.578 330 I HA 0.018 4.190 4.170 0.003 0.000 0.286 330 I C 1.081 177.188 176.117 -0.018 0.000 1.126 330 I CA -0.041 61.259 61.300 -0.001 0.000 1.380 330 I CB 0.063 38.065 38.000 0.002 0.000 1.408 330 I HN -0.068 nan 8.210 nan 0.000 0.532 331 Q N 8.762 128.550 119.800 -0.021 0.000 2.294 331 Q HA 0.395 4.737 4.340 0.003 0.000 0.257 331 Q C -2.538 173.432 176.000 -0.050 0.000 0.955 331 Q CA -1.947 53.834 55.803 -0.037 0.000 0.936 331 Q CB -0.114 28.607 28.738 -0.029 0.000 1.188 331 Q HN 0.413 nan 8.270 nan 0.000 0.420 332 P HA 0.071 nan 4.420 nan 0.000 0.263 332 P C 0.609 177.867 177.300 -0.069 0.000 1.195 332 P CA 0.710 63.753 63.100 -0.094 0.000 0.762 332 P CB 1.186 32.795 31.700 -0.151 0.000 0.799 333 T N -1.096 113.427 114.554 -0.050 0.000 2.969 333 T HA 0.169 4.521 4.350 0.003 0.000 0.250 333 T C 0.459 175.147 174.700 -0.021 0.000 1.021 333 T CA 0.084 62.166 62.100 -0.031 0.000 1.003 333 T CB 0.172 69.029 68.868 -0.019 0.000 1.040 333 T HN 0.159 nan 8.240 nan 0.000 0.492 334 E N 0.236 120.422 120.200 -0.023 0.000 2.320 334 E HA 0.544 4.896 4.350 0.003 0.000 0.264 334 E C 0.646 177.247 176.600 0.002 0.000 0.923 334 E CA -0.738 55.666 56.400 0.006 0.000 0.796 334 E CB 2.212 31.927 29.700 0.024 0.000 1.262 334 E HN 0.109 nan 8.360 nan 0.000 0.428 335 I N 0.361 120.974 120.570 0.073 0.000 2.163 335 I HA -0.224 3.948 4.170 0.003 0.000 0.240 335 I C 1.178 177.347 176.117 0.086 0.000 1.081 335 I CA 1.313 62.678 61.300 0.109 0.000 1.353 335 I CB -0.151 37.989 38.000 0.232 0.000 1.054 335 I HN 0.398 nan 8.210 nan 0.000 0.407 336 H N -0.139 118.984 119.070 0.089 0.000 2.488 336 H HA 0.252 4.810 4.556 0.003 0.000 0.294 336 H C 0.190 175.530 175.328 0.021 0.000 1.088 336 H CA -0.413 55.706 56.048 0.118 0.000 1.086 336 H CB -0.356 29.473 29.762 0.112 0.000 1.569 336 H HN 0.257 nan 8.280 nan 0.000 0.548 337 Q N 1.789 121.612 119.800 0.038 0.000 2.310 337 Q HA -0.020 4.322 4.340 0.003 0.000 0.315 337 Q C -0.282 175.701 176.000 -0.028 0.000 1.081 337 Q CA 0.491 56.289 55.803 -0.008 0.000 0.981 337 Q CB 0.560 29.264 28.738 -0.056 0.000 1.184 337 Q HN 0.467 nan 8.270 nan 0.000 0.389 338 R N 1.882 122.377 120.500 -0.008 0.000 2.832 338 R HA 0.797 5.139 4.340 0.003 0.000 0.271 338 R C -1.356 174.934 176.300 -0.016 0.000 0.996 338 R CA -0.952 55.136 56.100 -0.020 0.000 0.977 338 R CB 2.222 32.518 30.300 -0.006 0.000 1.168 338 R HN 0.460 nan 8.270 nan 0.000 0.482 339 V N 1.687 121.586 119.914 -0.025 0.000 3.147 339 V HA 0.365 4.487 4.120 0.003 0.000 0.299 339 V C -2.674 173.420 176.094 0.000 0.000 1.302 339 V CA -2.200 60.100 62.300 0.000 0.000 1.015 339 V CB 2.974 34.795 31.823 -0.004 0.000 1.086 339 V HN 0.554 nan 8.190 nan 0.000 0.437 340 P HA 0.440 nan 4.420 nan 0.000 0.275 340 P C -1.568 175.705 177.300 -0.045 0.000 1.227 340 P CA -0.151 62.957 63.100 0.014 0.000 0.781 340 P CB 0.768 32.538 31.700 0.116 0.000 0.906 341 L N 4.626 125.718 121.223 -0.218 0.000 2.381 341 L HA 0.500 4.842 4.340 0.003 0.000 0.274 341 L C -1.724 174.848 176.870 -0.496 0.000 0.988 341 L CA -0.504 54.223 54.840 -0.189 0.000 0.824 341 L CB 0.914 42.954 42.059 -0.032 0.000 1.263 341 L HN 0.277 nan 8.230 nan 0.000 0.410 342 Y N 6.179 126.485 120.300 0.010 0.000 2.363 342 Y HA 0.649 5.201 4.550 0.003 0.000 0.325 342 Y C -0.403 175.531 175.900 0.056 0.000 0.984 342 Y CA -0.453 57.642 58.100 -0.009 0.000 1.248 342 Y CB 1.686 40.115 38.460 -0.052 0.000 1.116 342 Y HN 0.505 nan 8.280 nan 0.000 0.470 343 I N 2.304 122.997 120.570 0.204 0.000 2.686 343 I HA 0.906 5.077 4.170 0.003 0.000 0.295 343 I C -0.038 176.208 176.117 0.215 0.000 1.114 343 I CA -0.085 61.347 61.300 0.219 0.000 1.038 343 I CB 1.985 40.134 38.000 0.249 0.000 1.238 343 I HN 0.716 nan 8.210 nan 0.000 0.420 344 G N 3.402 112.297 108.800 0.158 0.000 2.347 344 G HA2 0.007 3.969 3.960 0.003 0.000 0.224 344 G HA3 0.007 3.969 3.960 0.003 0.000 0.224 344 G C -1.150 173.786 174.900 0.060 0.000 1.318 344 G CA -0.465 44.689 45.100 0.091 0.000 1.016 344 G HN 0.606 nan 8.290 nan 0.000 0.469 345 S N 0.686 116.418 115.700 0.053 0.000 2.558 345 S HA 0.322 4.794 4.470 0.003 0.000 0.293 345 S C 1.721 176.355 174.600 0.056 0.000 1.292 345 S CA 0.712 58.936 58.200 0.041 0.000 1.063 345 S CB 1.215 64.445 63.200 0.050 0.000 0.831 345 S HN 0.730 nan 8.310 nan 0.000 0.499 346 T N 3.425 118.001 114.554 0.037 0.000 2.665 346 T HA -0.177 4.175 4.350 0.003 0.000 0.268 346 T C 1.645 176.374 174.700 0.047 0.000 1.035 346 T CA 1.589 63.712 62.100 0.039 0.000 1.151 346 T CB -0.261 68.621 68.868 0.024 0.000 0.862 346 T HN 0.670 nan 8.240 nan 0.000 0.438 347 E N 0.346 120.577 120.200 0.052 0.000 2.106 347 E HA -0.112 4.240 4.350 0.003 0.000 0.192 347 E C 2.500 179.155 176.600 0.092 0.000 0.984 347 E CA 0.682 57.121 56.400 0.065 0.000 0.806 347 E CB -0.001 29.738 29.700 0.064 0.000 0.750 347 E HN 0.415 nan 8.360 nan 0.000 0.458 348 E N 0.446 120.717 120.200 0.118 0.000 2.077 348 E HA -0.137 4.215 4.350 0.003 0.000 0.193 348 E C 2.323 179.001 176.600 0.129 0.000 0.989 348 E CA 0.763 57.270 56.400 0.177 0.000 0.800 348 E CB -0.238 29.596 29.700 0.223 0.000 0.746 348 E HN 0.137 nan 8.360 nan 0.000 0.452 349 V N 1.616 121.585 119.914 0.091 0.000 2.358 349 V HA -0.212 3.910 4.120 0.003 0.000 0.246 349 V C 2.166 178.238 176.094 -0.036 0.000 1.047 349 V CA 1.696 64.020 62.300 0.041 0.000 1.035 349 V CB -0.496 31.369 31.823 0.070 0.000 0.658 349 V HN 0.233 nan 8.190 nan 0.000 0.452 350 E N 0.097 120.297 120.200 -0.001 0.000 2.153 350 E HA -0.274 4.078 4.350 0.003 0.000 0.194 350 E C 2.241 178.827 176.600 -0.024 0.000 0.988 350 E CA 1.314 57.706 56.400 -0.013 0.000 0.811 350 E CB -0.138 29.572 29.700 0.016 0.000 0.746 350 E HN 0.555 nan 8.360 nan 0.000 0.466 351 K N 0.942 121.344 120.400 0.003 0.000 2.026 351 K HA -0.135 4.187 4.320 0.003 0.000 0.208 351 K C 2.167 178.691 176.600 -0.128 0.000 1.048 351 K CA 1.099 57.408 56.287 0.037 0.000 0.929 351 K CB -0.138 32.436 32.500 0.123 0.000 0.713 351 K HN 0.021 nan 8.250 nan 0.000 0.439 352 V N 1.622 121.283 119.914 -0.422 0.000 2.427 352 V HA -0.182 3.940 4.120 0.003 0.000 0.248 352 V C 1.601 177.360 176.094 -0.557 0.000 1.051 352 V CA 1.813 63.546 62.300 -0.945 0.000 1.048 352 V CB -0.272 30.846 31.823 -1.175 0.000 0.666 352 V HN 0.389 nan 8.190 nan 0.000 0.456 353 E N -0.185 119.796 120.200 -0.365 0.000 2.160 353 E HA -0.287 4.065 4.350 0.003 0.000 0.195 353 E C 2.166 178.672 176.600 -0.156 0.000 0.991 353 E CA 1.460 57.687 56.400 -0.288 0.000 0.810 353 E CB -0.141 29.455 29.700 -0.173 0.000 0.742 353 E HN 0.619 nan 8.360 nan 0.000 0.466 354 K N 0.493 120.862 120.400 -0.053 0.000 1.985 354 K HA -0.180 4.142 4.320 0.003 0.000 0.210 354 K C 1.857 178.482 176.600 0.042 0.000 1.047 354 K CA 1.378 57.681 56.287 0.027 0.000 0.932 354 K CB -0.180 32.382 32.500 0.102 0.000 0.716 354 K HN 0.071 nan 8.250 nan 0.000 0.439 355 Y N 1.038 121.247 120.300 -0.152 0.000 2.483 355 Y HA -0.103 4.449 4.550 0.003 0.000 0.291 355 Y C 1.757 177.573 175.900 -0.141 0.000 1.143 355 Y CA 0.816 58.845 58.100 -0.118 0.000 1.289 355 Y CB -0.060 38.343 38.460 -0.095 0.000 0.983 355 Y HN 0.102 nan 8.280 nan 0.000 0.556 356 L N -1.792 119.395 121.223 -0.060 0.000 2.590 356 L HA 0.319 4.660 4.340 0.003 0.000 0.227 356 L C 1.567 178.449 176.870 0.020 0.000 1.099 356 L CA -0.096 54.665 54.840 -0.132 0.000 0.872 356 L CB -0.555 41.250 42.059 -0.423 0.000 1.088 356 L HN 0.017 nan 8.230 nan 0.000 0.479 357 A N 0.000 122.843 122.820 0.038 0.000 2.254 357 A HA 0.000 4.322 4.320 0.003 0.000 0.244 357 A CA 0.000 52.126 52.037 0.149 0.000 0.836 357 A CB 0.000 19.039 19.000 0.065 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486