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 2qug_1_A DATA FIRST_RESID 24 DATA SEQUENCE NKITPNLAEF AFSLYRQLAH QSNSTNIFFS PVSIATAFAM LSLGTKADTH DATA SEQUENCE DEILEGLNFN LTEIPEAQIH EGFQELLRTL NQPDSQLQLT TGNGLFLSEG DATA SEQUENCE LKLVDKFLED VKKLYHSEAF TVNFGDTEEA KKQINDYVEK GTQGKIVDLV DATA SEQUENCE KELDRDTVFA LVNYIFFKGK WERPFEVKDT EEEDFHVDQV TTVKVPMMKR DATA SEQUENCE LGMFNIQHXK KLSSWVLLMK YLGNATAIFF LPDEGKLQHL ENELTHDIIT DATA SEQUENCE KFLENEDRRS ASLHLPKLSI TGTYDLKSVL GQLGITKVFS NGADLSGVTE DATA SEQUENCE EAPLKLSKAV HKAVLTIDEK GTEAAGAMFL EAIPMSIPPE VKFNKPFVFL DATA SEQUENCE MIEQNTKSPL FMGKVVNPT 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.490 175.510 -0.034 0.000 1.280 24 N CA 0.000 53.033 53.050 -0.029 0.000 0.885 24 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 25 K N 1.273 121.650 120.400 -0.038 0.000 2.155 25 K HA 0.044 4.363 4.320 -0.002 0.000 0.203 25 K C 1.609 178.189 176.600 -0.035 0.000 1.052 25 K CA 1.179 57.450 56.287 -0.026 0.000 0.948 25 K CB -0.071 32.418 32.500 -0.019 0.000 0.728 25 K HN 0.691 nan 8.250 nan 0.000 0.448 26 I N -2.592 117.937 120.570 -0.068 0.000 3.728 26 I HA 0.030 4.199 4.170 -0.002 0.000 0.307 26 I C 1.648 177.673 176.117 -0.152 0.000 1.276 26 I CA 0.317 61.588 61.300 -0.049 0.000 1.285 26 I CB -0.053 37.867 38.000 -0.134 0.000 1.038 26 I HN -0.229 nan 8.210 nan 0.000 0.445 27 T N 2.557 117.015 114.554 -0.160 0.000 2.720 27 T HA -0.043 4.306 4.350 -0.002 0.000 0.268 27 T C -0.389 174.083 174.700 -0.380 0.000 1.037 27 T CA 2.163 64.138 62.100 -0.208 0.000 1.144 27 T CB -0.863 67.936 68.868 -0.115 0.000 0.864 27 T HN 0.343 nan 8.240 nan 0.000 0.444 28 P HA 0.012 nan 4.420 nan 0.000 0.219 28 P C 1.338 178.402 177.300 -0.394 0.000 1.150 28 P CA 0.840 63.623 63.100 -0.529 0.000 0.814 28 P CB -0.097 31.447 31.700 -0.259 0.000 0.787 29 N N -0.468 118.024 118.700 -0.346 0.000 2.142 29 N HA -0.070 4.669 4.740 -0.002 0.000 0.186 29 N C 1.781 177.039 175.510 -0.420 0.000 1.023 29 N CA 1.085 53.848 53.050 -0.478 0.000 0.852 29 N CB -0.635 37.352 38.487 -0.832 0.000 0.998 29 N HN 0.202 nan 8.380 nan 0.000 0.424 30 L N 1.205 122.232 121.223 -0.328 0.000 2.056 30 L HA -0.091 4.247 4.340 -0.002 0.000 0.207 30 L C 2.667 179.412 176.870 -0.207 0.000 1.078 30 L CA 0.867 55.607 54.840 -0.167 0.000 0.749 30 L CB -0.519 41.460 42.059 -0.134 0.000 0.901 30 L HN 0.109 nan 8.230 nan 0.000 0.433 31 A N -0.139 122.452 122.820 -0.381 0.000 1.865 31 A HA -0.225 4.093 4.320 -0.002 0.000 0.217 31 A C 2.202 179.335 177.584 -0.752 0.000 1.191 31 A CA 1.702 53.373 52.037 -0.610 0.000 0.623 31 A CB -0.432 18.204 19.000 -0.607 0.000 0.826 31 A HN 0.334 nan 8.150 nan 0.000 0.444 32 E N -0.939 119.022 120.200 -0.398 0.000 2.085 32 E HA -0.172 4.176 4.350 -0.002 0.000 0.194 32 E C 1.715 178.259 176.600 -0.093 0.000 0.994 32 E CA 1.138 57.436 56.400 -0.169 0.000 0.801 32 E CB -0.587 29.047 29.700 -0.110 0.000 0.743 32 E HN 0.682 nan 8.360 nan 0.000 0.453 33 F N 1.449 121.247 119.950 -0.253 0.000 2.113 33 F HA -0.122 4.404 4.527 -0.003 0.000 0.297 33 F C 2.212 177.951 175.800 -0.102 0.000 1.103 33 F CA 1.384 59.279 58.000 -0.174 0.000 1.248 33 F CB -0.614 38.274 39.000 -0.186 0.000 0.999 33 F HN -0.004 nan 8.300 nan 0.000 0.475 34 A N 0.549 123.217 122.820 -0.253 0.000 1.903 34 A HA -0.251 4.067 4.320 -0.002 0.000 0.219 34 A C 2.146 179.717 177.584 -0.022 0.000 1.191 34 A CA 2.211 54.130 52.037 -0.198 0.000 0.638 34 A CB -1.559 17.269 19.000 -0.286 0.000 0.823 34 A HN 0.426 nan 8.150 nan 0.000 0.451 35 F N 0.547 120.455 119.950 -0.071 0.000 2.146 35 F HA -0.084 4.441 4.527 -0.002 0.000 0.298 35 F C 2.881 178.646 175.800 -0.057 0.000 1.096 35 F CA 0.876 58.848 58.000 -0.046 0.000 1.275 35 F CB -1.255 37.707 39.000 -0.063 0.000 1.008 35 F HN 0.157 nan 8.300 nan 0.000 0.480 36 S N 0.385 116.114 115.700 0.048 0.000 2.359 36 S HA -0.182 4.287 4.470 -0.002 0.000 0.224 36 S C 2.074 176.567 174.600 -0.178 0.000 1.035 36 S CA 1.217 59.373 58.200 -0.074 0.000 1.018 36 S CB -0.713 62.424 63.200 -0.106 0.000 0.876 36 S HN 0.224 nan 8.310 nan 0.000 0.448 37 L N 0.504 121.514 121.223 -0.353 0.000 2.093 37 L HA 0.008 4.347 4.340 -0.002 0.000 0.208 37 L C 1.931 178.552 176.870 -0.415 0.000 1.085 37 L CA 1.639 56.158 54.840 -0.536 0.000 0.755 37 L CB -1.063 40.439 42.059 -0.929 0.000 0.904 37 L HN 0.370 nan 8.230 nan 0.000 0.435 38 Y N 0.387 120.577 120.300 -0.184 0.000 2.114 38 Y HA -0.277 4.272 4.550 -0.002 0.000 0.284 38 Y C 2.750 178.611 175.900 -0.065 0.000 1.143 38 Y CA 2.011 60.114 58.100 0.005 0.000 1.135 38 Y CB -0.135 38.435 38.460 0.183 0.000 0.980 38 Y HN 0.103 nan 8.280 nan 0.000 0.499 39 R N -0.261 120.269 120.500 0.051 0.000 2.096 39 R HA -0.238 4.100 4.340 -0.002 0.000 0.235 39 R C 2.303 178.485 176.300 -0.196 0.000 1.127 39 R CA 1.548 57.601 56.100 -0.079 0.000 0.968 39 R CB -0.448 29.811 30.300 -0.069 0.000 0.861 39 R HN 0.365 nan 8.270 nan 0.000 0.440 40 Q N 1.188 120.872 119.800 -0.192 0.000 1.998 40 Q HA -0.185 4.153 4.340 -0.002 0.000 0.209 40 Q C 1.854 177.752 176.000 -0.170 0.000 1.002 40 Q CA 1.930 57.625 55.803 -0.181 0.000 0.858 40 Q CB -0.381 28.221 28.738 -0.226 0.000 0.932 40 Q HN 0.368 nan 8.270 nan 0.000 0.416 41 L N -0.395 120.664 121.223 -0.273 0.000 2.217 41 L HA -0.013 4.325 4.340 -0.002 0.000 0.211 41 L C 2.340 179.093 176.870 -0.196 0.000 1.107 41 L CA 0.765 55.462 54.840 -0.238 0.000 0.783 41 L CB -0.577 41.276 42.059 -0.344 0.000 0.919 41 L HN 0.317 nan 8.230 nan 0.000 0.442 42 A N -0.927 121.711 122.820 -0.303 0.000 1.968 42 A HA -0.194 4.124 4.320 -0.002 0.000 0.217 42 A C 2.028 179.619 177.584 0.012 0.000 1.169 42 A CA 1.234 53.141 52.037 -0.218 0.000 0.638 42 A CB -0.536 18.267 19.000 -0.329 0.000 0.812 42 A HN 0.341 nan 8.150 nan 0.000 0.446 43 H N -0.326 118.669 119.070 -0.124 0.000 2.403 43 H HA 0.012 4.567 4.556 -0.002 0.000 0.298 43 H C 2.197 177.490 175.328 -0.058 0.000 1.059 43 H CA 1.591 57.596 56.048 -0.072 0.000 1.363 43 H CB -0.181 29.542 29.762 -0.064 0.000 1.410 43 H HN 0.597 nan 8.280 nan 0.000 0.528 44 Q N 0.052 119.872 119.800 0.034 0.000 2.077 44 Q HA -0.081 4.258 4.340 -0.002 0.000 0.206 44 Q C 0.019 176.011 176.000 -0.013 0.000 0.989 44 Q CA 1.554 57.355 55.803 -0.002 0.000 0.853 44 Q CB 0.155 28.889 28.738 -0.007 0.000 0.907 44 Q HN 0.394 nan 8.270 nan 0.000 0.418 45 S N -0.231 115.463 115.700 -0.009 0.000 2.592 45 S HA 0.253 4.721 4.470 -0.002 0.000 0.275 45 S C -0.588 174.015 174.600 0.005 0.000 1.169 45 S CA -0.963 57.236 58.200 -0.002 0.000 0.958 45 S CB 0.957 64.165 63.200 0.013 0.000 1.095 45 S HN 0.305 nan 8.310 nan 0.000 0.471 46 N N 1.343 120.048 118.700 0.009 0.000 2.268 46 N HA 0.167 4.906 4.740 -0.002 0.000 0.204 46 N C 0.410 175.947 175.510 0.046 0.000 1.124 46 N CA -0.251 52.815 53.050 0.027 0.000 0.838 46 N CB 0.138 38.640 38.487 0.025 0.000 0.994 46 N HN 0.460 nan 8.380 nan 0.000 0.489 47 S N -0.979 114.747 115.700 0.042 0.000 2.505 47 S HA 0.094 4.562 4.470 -0.002 0.000 0.216 47 S C 0.613 175.249 174.600 0.060 0.000 1.018 47 S CA 0.008 58.239 58.200 0.052 0.000 0.911 47 S CB 0.291 63.514 63.200 0.038 0.000 0.818 47 S HN 0.614 nan 8.310 nan 0.000 0.497 48 T N 0.781 115.371 114.554 0.061 0.000 2.940 48 T HA 0.461 4.810 4.350 -0.002 0.000 0.288 48 T C -0.621 174.135 174.700 0.095 0.000 1.033 48 T CA -0.942 61.198 62.100 0.067 0.000 1.033 48 T CB 0.715 69.617 68.868 0.056 0.000 1.079 48 T HN 0.087 nan 8.240 nan 0.000 0.496 49 N N 1.055 119.817 118.700 0.103 0.000 2.447 49 N HA 0.238 4.977 4.740 -0.002 0.000 0.263 49 N C -0.634 175.010 175.510 0.223 0.000 1.226 49 N CA -0.584 52.553 53.050 0.144 0.000 0.906 49 N CB 0.203 38.762 38.487 0.120 0.000 1.060 49 N HN 0.385 nan 8.380 nan 0.000 0.468 50 I N 2.884 123.615 120.570 0.268 0.000 2.396 50 I HA 0.316 4.485 4.170 -0.002 0.000 0.292 50 I C -0.379 176.059 176.117 0.536 0.000 0.999 50 I CA -0.419 61.117 61.300 0.392 0.000 1.310 50 I CB -0.099 38.083 38.000 0.304 0.000 1.404 50 I HN 0.410 nan 8.210 nan 0.000 0.496 51 F N 8.749 128.994 119.950 0.491 0.000 2.630 51 F HA 0.642 5.167 4.527 -0.003 0.000 0.325 51 F C -1.347 174.851 175.800 0.663 0.000 1.184 51 F CA -1.106 57.146 58.000 0.421 0.000 1.011 51 F CB 1.197 40.397 39.000 0.334 0.000 1.268 51 F HN 0.304 nan 8.300 nan 0.000 0.480 52 F N 2.026 121.815 119.950 -0.268 0.000 2.686 52 F HA 0.673 5.198 4.527 -0.003 0.000 0.311 52 F C -1.326 174.405 175.800 -0.115 0.000 1.128 52 F CA -1.412 56.582 58.000 -0.010 0.000 0.946 52 F CB 1.216 40.204 39.000 -0.020 0.000 1.336 52 F HN 0.259 nan 8.300 nan 0.000 0.457 53 S N 2.408 118.219 115.700 0.184 0.000 2.423 53 S HA 0.480 4.949 4.470 -0.002 0.000 0.317 53 S C -1.998 172.585 174.600 -0.028 0.000 1.065 53 S CA -1.545 56.558 58.200 -0.161 0.000 1.111 53 S CB 0.853 63.914 63.200 -0.231 0.000 0.968 53 S HN 0.514 nan 8.310 nan 0.000 0.474 54 P HA -0.080 nan 4.420 nan 0.000 0.215 54 P C 1.556 178.960 177.300 0.174 0.000 1.157 54 P CA 0.683 63.886 63.100 0.173 0.000 0.863 54 P CB 0.072 31.818 31.700 0.077 0.000 0.787 55 V N 0.450 120.377 119.914 0.022 0.000 2.407 55 V HA -0.238 3.881 4.120 -0.002 0.000 0.248 55 V C 2.656 178.806 176.094 0.094 0.000 1.055 55 V CA 2.498 64.833 62.300 0.058 0.000 1.049 55 V CB -1.556 30.237 31.823 -0.050 0.000 0.662 55 V HN 0.291 nan 8.190 nan 0.000 0.455 56 S N -0.238 115.477 115.700 0.024 0.000 2.387 56 S HA -0.096 4.372 4.470 -0.002 0.000 0.226 56 S C 1.955 176.624 174.600 0.116 0.000 1.026 56 S CA 1.407 59.658 58.200 0.085 0.000 0.972 56 S CB -0.473 62.797 63.200 0.117 0.000 0.814 56 S HN 0.521 nan 8.310 nan 0.000 0.477 57 I N 2.175 122.781 120.570 0.060 0.000 2.252 57 I HA -0.067 4.102 4.170 -0.002 0.000 0.245 57 I C 3.091 179.299 176.117 0.152 0.000 1.102 57 I CA 1.077 62.438 61.300 0.101 0.000 1.385 57 I CB -0.604 37.407 38.000 0.018 0.000 1.064 57 I HN 0.448 nan 8.210 nan 0.000 0.414 58 A N 0.117 123.013 122.820 0.126 0.000 1.933 58 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 58 A C 2.362 179.885 177.584 -0.102 0.000 1.175 58 A CA 2.385 54.407 52.037 -0.025 0.000 0.628 58 A CB -1.019 18.058 19.000 0.128 0.000 0.814 58 A HN 0.374 nan 8.150 nan 0.000 0.444 59 T N -0.166 114.406 114.554 0.029 0.000 2.951 59 T HA 0.133 4.482 4.350 -0.002 0.000 0.268 59 T C 2.117 176.748 174.700 -0.114 0.000 1.073 59 T CA 1.132 63.178 62.100 -0.088 0.000 1.134 59 T CB -0.231 68.768 68.868 0.218 0.000 0.884 59 T HN 0.567 nan 8.240 nan 0.000 0.479 60 A N 0.422 123.243 122.820 0.001 0.000 1.929 60 A HA 0.117 4.436 4.320 -0.002 0.000 0.216 60 A C 1.823 179.281 177.584 -0.211 0.000 1.176 60 A CA 1.014 53.029 52.037 -0.037 0.000 0.628 60 A CB -0.697 18.364 19.000 0.101 0.000 0.816 60 A HN 0.461 nan 8.150 nan 0.000 0.444 61 F N -0.192 119.633 119.950 -0.207 0.000 2.335 61 F HA 0.145 4.671 4.527 -0.002 0.000 0.296 61 F C 2.662 178.274 175.800 -0.313 0.000 1.091 61 F CA 0.574 58.444 58.000 -0.216 0.000 1.399 61 F CB -0.225 38.679 39.000 -0.160 0.000 1.067 61 F HN 0.245 nan 8.300 nan 0.000 0.520 62 A N 0.034 122.647 122.820 -0.345 0.000 1.902 62 A HA -0.237 4.081 4.320 -0.002 0.000 0.217 62 A C 2.306 179.574 177.584 -0.528 0.000 1.181 62 A CA 1.775 53.505 52.037 -0.511 0.000 0.623 62 A CB -0.745 17.598 19.000 -1.096 0.000 0.818 62 A HN 0.386 nan 8.150 nan 0.000 0.443 63 M N -0.919 118.179 119.600 -0.836 0.000 2.067 63 M HA -0.135 4.343 4.480 -0.002 0.000 0.260 63 M C 2.145 178.210 176.300 -0.392 0.000 1.069 63 M CA 2.101 56.771 55.300 -1.051 0.000 1.117 63 M CB -0.373 31.679 32.600 -0.915 0.000 1.334 63 M HN 0.391 nan 8.290 nan 0.000 0.407 64 L N 1.151 122.199 121.223 -0.292 0.000 2.051 64 L HA -0.220 4.118 4.340 -0.002 0.000 0.214 64 L C 2.547 179.366 176.870 -0.086 0.000 1.076 64 L CA 2.576 57.327 54.840 -0.150 0.000 0.758 64 L CB -0.982 40.828 42.059 -0.417 0.000 0.890 64 L HN 0.591 nan 8.230 nan 0.000 0.433 65 S N -1.615 114.017 115.700 -0.114 0.000 2.493 65 S HA -0.159 4.309 4.470 -0.002 0.000 0.243 65 S C 1.888 176.545 174.600 0.093 0.000 0.991 65 S CA 1.249 59.430 58.200 -0.032 0.000 0.957 65 S CB -0.869 62.256 63.200 -0.126 0.000 0.756 65 S HN 0.567 nan 8.310 nan 0.000 0.521 66 L N 0.614 121.870 121.223 0.055 0.000 2.341 66 L HA 0.175 4.514 4.340 -0.002 0.000 0.214 66 L C 2.620 179.526 176.870 0.059 0.000 1.115 66 L CA 0.809 55.689 54.840 0.067 0.000 0.820 66 L CB -0.671 41.411 42.059 0.039 0.000 0.944 66 L HN 0.537 nan 8.230 nan 0.000 0.452 67 G N -0.589 108.167 108.800 -0.074 0.000 2.880 67 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.209 67 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.209 67 G C 0.746 175.496 174.900 -0.249 0.000 1.157 67 G CA 0.584 45.416 45.100 -0.447 0.000 0.779 67 G HN 0.367 nan 8.290 nan 0.000 0.539 68 T N -2.338 112.162 114.554 -0.091 0.000 2.937 68 T HA 0.749 5.097 4.350 -0.002 0.000 0.283 68 T C -0.559 174.145 174.700 0.006 0.000 1.012 68 T CA -0.820 61.259 62.100 -0.035 0.000 0.997 68 T CB 2.788 71.663 68.868 0.011 0.000 1.136 68 T HN 0.006 nan 8.240 nan 0.000 0.551 69 K N -0.257 120.144 120.400 0.002 0.000 2.509 69 K HA 0.679 4.998 4.320 -0.002 0.000 0.266 69 K C 0.188 176.792 176.600 0.008 0.000 0.987 69 K CA -0.555 55.706 56.287 -0.042 0.000 0.868 69 K CB 2.082 34.541 32.500 -0.069 0.000 1.421 69 K HN 1.085 nan 8.250 nan 0.000 0.444 70 A N 1.057 123.861 122.820 -0.027 0.000 5.695 70 A HA -0.317 4.001 4.320 -0.002 0.000 0.297 70 A C 0.907 178.532 177.584 0.068 0.000 1.947 70 A CA 1.621 53.665 52.037 0.011 0.000 0.717 70 A CB -1.699 17.300 19.000 -0.002 0.000 1.252 70 A HN 0.945 nan 8.150 nan 0.000 0.378 71 D N -1.073 119.356 120.400 0.047 0.000 2.133 71 D HA -0.091 4.548 4.640 -0.002 0.000 0.192 71 D C 2.013 178.349 176.300 0.061 0.000 1.001 71 D CA 2.244 56.276 54.000 0.053 0.000 0.844 71 D CB -0.809 40.011 40.800 0.034 0.000 0.944 71 D HN 0.683 nan 8.370 nan 0.000 0.447 72 T N -0.628 113.955 114.554 0.049 0.000 2.653 72 T HA -0.252 4.097 4.350 -0.002 0.000 0.268 72 T C 1.727 176.459 174.700 0.054 0.000 1.035 72 T CA 1.923 64.044 62.100 0.035 0.000 1.154 72 T CB -0.511 68.363 68.868 0.011 0.000 0.862 72 T HN 0.406 nan 8.240 nan 0.000 0.441 73 H N 1.059 120.118 119.070 -0.017 0.000 2.326 73 H HA -0.070 4.484 4.556 -0.002 0.000 0.301 73 H C 1.959 177.292 175.328 0.009 0.000 1.081 73 H CA 1.834 57.876 56.048 -0.009 0.000 1.334 73 H CB -0.172 29.583 29.762 -0.011 0.000 1.385 73 H HN 0.183 nan 8.280 nan 0.000 0.504 74 D N 0.362 120.850 120.400 0.147 0.000 2.144 74 D HA -0.133 4.505 4.640 -0.002 0.000 0.199 74 D C 2.041 178.350 176.300 0.015 0.000 0.984 74 D CA 1.130 55.184 54.000 0.090 0.000 0.834 74 D CB -0.251 40.623 40.800 0.123 0.000 0.955 74 D HN 0.584 nan 8.370 nan 0.000 0.465 75 E N 0.260 120.472 120.200 0.022 0.000 2.049 75 E HA -0.172 4.177 4.350 -0.002 0.000 0.198 75 E C 2.350 178.950 176.600 0.001 0.000 1.007 75 E CA 0.696 57.108 56.400 0.020 0.000 0.809 75 E CB -0.146 29.574 29.700 0.033 0.000 0.749 75 E HN 0.299 nan 8.360 nan 0.000 0.450 76 I N 0.928 121.481 120.570 -0.029 0.000 2.151 76 I HA -0.324 3.845 4.170 -0.002 0.000 0.243 76 I C 2.371 178.457 176.117 -0.051 0.000 1.080 76 I CA 1.223 62.503 61.300 -0.033 0.000 1.339 76 I CB -0.239 37.737 38.000 -0.040 0.000 1.039 76 I HN 0.139 nan 8.210 nan 0.000 0.409 77 L N -0.224 120.940 121.223 -0.097 0.000 2.240 77 L HA -0.103 4.236 4.340 -0.002 0.000 0.211 77 L C 2.346 179.302 176.870 0.143 0.000 1.106 77 L CA 0.927 55.768 54.840 0.002 0.000 0.793 77 L CB -0.486 41.490 42.059 -0.138 0.000 0.927 77 L HN 0.237 nan 8.230 nan 0.000 0.446 78 E N 0.331 120.569 120.200 0.062 0.000 2.150 78 E HA -0.138 4.210 4.350 -0.002 0.000 0.193 78 E C 2.136 178.759 176.600 0.039 0.000 0.985 78 E CA 1.014 57.453 56.400 0.065 0.000 0.814 78 E CB -0.132 29.595 29.700 0.045 0.000 0.752 78 E HN 0.500 nan 8.360 nan 0.000 0.466 79 G N 0.272 109.085 108.800 0.023 0.000 2.712 79 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.212 79 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.212 79 G C 1.230 176.134 174.900 0.006 0.000 1.142 79 G CA -0.025 45.089 45.100 0.023 0.000 0.789 79 G HN 0.100 nan 8.290 nan 0.000 0.535 80 L N 0.217 121.384 121.223 -0.093 0.000 2.629 80 L HA 0.212 4.550 4.340 -0.002 0.000 0.230 80 L C 0.560 177.219 176.870 -0.351 0.000 1.151 80 L CA -0.139 54.476 54.840 -0.374 0.000 0.924 80 L CB -0.345 41.596 42.059 -0.197 0.000 1.137 80 L HN 0.232 nan 8.230 nan 0.000 0.457 81 N N -0.533 118.065 118.700 -0.169 0.000 2.862 81 N HA -0.171 4.568 4.740 -0.002 0.000 0.248 81 N C -0.597 174.663 175.510 -0.416 0.000 1.116 81 N CA 0.532 53.436 53.050 -0.243 0.000 0.727 81 N CB -1.416 36.952 38.487 -0.199 0.000 1.083 81 N HN 0.174 nan 8.380 nan 0.000 0.555 82 F N 1.057 120.985 119.950 -0.037 0.000 2.421 82 F HA 0.341 4.867 4.527 -0.002 0.000 0.337 82 F C 1.118 176.907 175.800 -0.018 0.000 1.105 82 F CA -0.868 57.112 58.000 -0.034 0.000 1.049 82 F CB 0.845 39.820 39.000 -0.041 0.000 1.139 82 F HN -0.142 nan 8.300 nan 0.000 0.479 83 N N 3.821 122.616 118.700 0.159 0.000 2.469 83 N HA 0.179 4.918 4.740 -0.002 0.000 0.239 83 N C 0.489 176.060 175.510 0.101 0.000 1.053 83 N CA 0.057 53.164 53.050 0.096 0.000 0.937 83 N CB 0.694 39.217 38.487 0.059 0.000 1.163 83 N HN 0.731 nan 8.380 nan 0.000 0.509 84 L N 2.021 123.298 121.223 0.090 0.000 2.551 84 L HA -0.044 4.294 4.340 -0.002 0.000 0.228 84 L C 1.992 178.896 176.870 0.057 0.000 1.153 84 L CA 0.831 55.717 54.840 0.076 0.000 0.851 84 L CB -0.218 41.889 42.059 0.080 0.000 0.959 84 L HN 0.570 nan 8.230 nan 0.000 0.451 85 T N -4.303 110.281 114.554 0.051 0.000 3.129 85 T HA 0.050 4.398 4.350 -0.002 0.000 0.251 85 T C 1.201 175.922 174.700 0.035 0.000 1.117 85 T CA 0.354 62.477 62.100 0.038 0.000 1.034 85 T CB 0.217 69.105 68.868 0.033 0.000 0.968 85 T HN 0.387 nan 8.240 nan 0.000 0.526 86 E N -0.182 120.044 120.200 0.043 0.000 2.444 86 E HA 0.382 4.731 4.350 -0.002 0.000 0.209 86 E C -0.012 176.612 176.600 0.041 0.000 0.806 86 E CA -0.166 56.258 56.400 0.039 0.000 1.240 86 E CB 1.094 30.818 29.700 0.040 0.000 1.238 86 E HN 0.452 nan 8.360 nan 0.000 0.591 87 I N 3.170 123.771 120.570 0.051 0.000 2.410 87 I HA 0.320 4.489 4.170 -0.002 0.000 0.286 87 I C -2.718 173.412 176.117 0.021 0.000 1.009 87 I CA -2.637 58.688 61.300 0.042 0.000 1.111 87 I CB 1.582 39.626 38.000 0.074 0.000 1.262 87 I HN -0.235 nan 8.210 nan 0.000 0.443 88 P HA 0.032 nan 4.420 nan 0.000 0.265 88 P C 0.202 177.502 177.300 -0.000 0.000 1.187 88 P CA 0.250 63.359 63.100 0.014 0.000 0.766 88 P CB 0.592 32.301 31.700 0.015 0.000 0.820 89 E N 1.985 122.203 120.200 0.029 0.000 2.077 89 E HA -0.220 4.128 4.350 -0.002 0.000 0.193 89 E C 1.981 178.640 176.600 0.099 0.000 0.989 89 E CA 1.538 57.968 56.400 0.049 0.000 0.800 89 E CB -0.308 29.490 29.700 0.162 0.000 0.746 89 E HN 0.532 nan 8.360 nan 0.000 0.452 90 A N 1.301 124.186 122.820 0.109 0.000 1.917 90 A HA -0.298 4.020 4.320 -0.002 0.000 0.219 90 A C 2.058 179.681 177.584 0.066 0.000 1.182 90 A CA 1.568 53.675 52.037 0.117 0.000 0.633 90 A CB -0.500 18.539 19.000 0.065 0.000 0.819 90 A HN 0.219 nan 8.150 nan 0.000 0.448 91 Q N -0.792 119.014 119.800 0.010 0.000 2.170 91 Q HA -0.136 4.203 4.340 -0.002 0.000 0.203 91 Q C 2.039 177.997 176.000 -0.070 0.000 0.976 91 Q CA 1.207 56.999 55.803 -0.019 0.000 0.858 91 Q CB -0.267 28.460 28.738 -0.018 0.000 0.907 91 Q HN 0.688 nan 8.270 nan 0.000 0.433 92 I N 0.234 120.709 120.570 -0.158 0.000 2.142 92 I HA -0.268 3.900 4.170 -0.002 0.000 0.240 92 I C 2.151 178.192 176.117 -0.127 0.000 1.078 92 I CA 1.643 62.750 61.300 -0.322 0.000 1.343 92 I CB -1.641 35.978 38.000 -0.636 0.000 1.046 92 I HN 0.289 nan 8.210 nan 0.000 0.405 93 H N 0.786 119.907 119.070 0.085 0.000 2.423 93 H HA -0.083 4.472 4.556 -0.002 0.000 0.297 93 H C 2.133 177.507 175.328 0.076 0.000 1.075 93 H CA 1.137 57.288 56.048 0.171 0.000 1.342 93 H CB -0.017 29.828 29.762 0.138 0.000 1.395 93 H HN 0.465 nan 8.280 nan 0.000 0.530 94 E N -0.004 120.265 120.200 0.115 0.000 2.153 94 E HA -0.099 4.250 4.350 -0.002 0.000 0.194 94 E C 2.407 179.002 176.600 -0.009 0.000 0.988 94 E CA 0.646 57.067 56.400 0.035 0.000 0.811 94 E CB -0.021 29.688 29.700 0.015 0.000 0.746 94 E HN 0.481 nan 8.360 nan 0.000 0.466 95 G N 0.102 108.874 108.800 -0.048 0.000 2.404 95 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.215 95 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.215 95 G C 1.189 175.988 174.900 -0.168 0.000 1.174 95 G CA 0.295 45.309 45.100 -0.145 0.000 0.780 95 G HN 0.156 nan 8.290 nan 0.000 0.537 96 F N 0.823 120.746 119.950 -0.046 0.000 2.186 96 F HA 0.018 4.544 4.527 -0.002 0.000 0.299 96 F C 3.059 178.771 175.800 -0.147 0.000 1.090 96 F CA 1.412 59.385 58.000 -0.045 0.000 1.307 96 F CB -0.231 38.808 39.000 0.065 0.000 1.019 96 F HN 0.138 nan 8.300 nan 0.000 0.489 97 Q N -0.324 119.445 119.800 -0.052 0.000 2.119 97 Q HA -0.152 4.187 4.340 -0.002 0.000 0.201 97 Q C 2.106 178.077 176.000 -0.049 0.000 0.972 97 Q CA 1.107 56.822 55.803 -0.148 0.000 0.847 97 Q CB -0.118 28.512 28.738 -0.181 0.000 0.903 97 Q HN 0.241 nan 8.270 nan 0.000 0.433 98 E N 0.277 120.458 120.200 -0.033 0.000 2.204 98 E HA -0.136 4.213 4.350 -0.002 0.000 0.194 98 E C 1.818 178.415 176.600 -0.005 0.000 0.989 98 E CA 0.532 56.922 56.400 -0.017 0.000 0.824 98 E CB 0.086 29.771 29.700 -0.024 0.000 0.756 98 E HN 0.247 nan 8.360 nan 0.000 0.477 99 L N 0.373 121.590 121.223 -0.009 0.000 2.023 99 L HA -0.097 4.242 4.340 -0.002 0.000 0.205 99 L C 2.364 179.259 176.870 0.042 0.000 1.073 99 L CA 1.026 55.871 54.840 0.008 0.000 0.745 99 L CB -0.330 41.732 42.059 0.005 0.000 0.900 99 L HN 0.083 nan 8.230 nan 0.000 0.435 100 L N -0.799 120.465 121.223 0.067 0.000 2.187 100 L HA -0.218 4.121 4.340 -0.002 0.000 0.213 100 L C 2.270 179.207 176.870 0.112 0.000 1.100 100 L CA 1.104 56.015 54.840 0.119 0.000 0.765 100 L CB -0.385 41.773 42.059 0.166 0.000 0.904 100 L HN 0.241 nan 8.230 nan 0.000 0.437 101 R N -1.386 119.167 120.500 0.089 0.000 2.310 101 R HA 0.023 4.362 4.340 -0.002 0.000 0.202 101 R C 1.552 177.870 176.300 0.030 0.000 0.933 101 R CA 0.568 56.706 56.100 0.063 0.000 1.054 101 R CB 0.016 30.349 30.300 0.056 0.000 0.985 101 R HN 0.257 nan 8.270 nan 0.000 0.489 102 T N 0.340 114.911 114.554 0.028 0.000 3.037 102 T HA 0.146 4.495 4.350 -0.002 0.000 0.252 102 T C 1.615 176.330 174.700 0.026 0.000 1.073 102 T CA 0.429 62.544 62.100 0.024 0.000 1.091 102 T CB 0.309 69.191 68.868 0.022 0.000 0.935 102 T HN 0.114 nan 8.240 nan 0.000 0.488 103 L N 0.223 121.460 121.223 0.023 0.000 2.425 103 L HA 0.348 4.687 4.340 -0.002 0.000 0.215 103 L C -0.112 176.767 176.870 0.014 0.000 1.065 103 L CA 0.121 54.977 54.840 0.027 0.000 0.842 103 L CB -0.417 41.657 42.059 0.025 0.000 1.033 103 L HN 0.043 nan 8.230 nan 0.000 0.474 104 N N 1.674 120.361 118.700 -0.022 0.000 2.645 104 N HA 0.315 5.054 4.740 -0.002 0.000 0.233 104 N C -0.655 174.823 175.510 -0.053 0.000 1.058 104 N CA -0.173 52.835 53.050 -0.070 0.000 0.942 104 N CB 0.874 39.235 38.487 -0.210 0.000 1.210 104 N HN 0.210 nan 8.380 nan 0.000 0.512 105 Q N 1.637 121.427 119.800 -0.016 0.000 2.484 105 Q HA 0.442 4.781 4.340 -0.002 0.000 0.285 105 Q C -1.872 174.130 176.000 0.003 0.000 1.097 105 Q CA -1.902 53.898 55.803 -0.005 0.000 0.802 105 Q CB 1.674 30.419 28.738 0.011 0.000 1.444 105 Q HN 0.160 nan 8.270 nan 0.000 0.429 106 P HA -0.093 nan 4.420 nan 0.000 0.205 106 P C -0.327 176.984 177.300 0.019 0.000 1.193 106 P CA 0.939 64.046 63.100 0.011 0.000 0.929 106 P CB 0.124 31.831 31.700 0.011 0.000 0.772 107 D N -0.186 120.227 120.400 0.022 0.000 3.032 107 D HA 0.109 4.748 4.640 -0.002 0.000 0.241 107 D C -0.339 175.982 176.300 0.035 0.000 1.196 107 D CA 0.188 54.204 54.000 0.027 0.000 0.927 107 D CB -0.914 39.901 40.800 0.026 0.000 1.129 107 D HN -0.052 nan 8.370 nan 0.000 0.458 108 S N 0.387 116.110 115.700 0.037 0.000 2.437 108 S HA 0.218 4.687 4.470 -0.002 0.000 0.305 108 S C 0.465 175.097 174.600 0.053 0.000 1.109 108 S CA -0.717 57.512 58.200 0.049 0.000 1.099 108 S CB 1.169 64.399 63.200 0.050 0.000 1.004 108 S HN 0.049 nan 8.310 nan 0.000 0.475 109 Q N 4.273 124.110 119.800 0.061 0.000 2.201 109 Q HA 0.212 4.551 4.340 -0.002 0.000 0.236 109 Q C 0.778 176.810 176.000 0.054 0.000 0.857 109 Q CA -0.340 55.494 55.803 0.052 0.000 1.025 109 Q CB 0.189 28.959 28.738 0.054 0.000 1.124 109 Q HN 0.621 nan 8.270 nan 0.000 0.473 110 L N 0.846 122.119 121.223 0.084 0.000 2.141 110 L HA -0.075 4.263 4.340 -0.002 0.000 0.209 110 L C 0.602 177.506 176.870 0.058 0.000 1.094 110 L CA 1.484 56.404 54.840 0.132 0.000 0.763 110 L CB -0.419 41.756 42.059 0.193 0.000 0.908 110 L HN 0.309 nan 8.230 nan 0.000 0.437 111 Q N -0.285 119.542 119.800 0.044 0.000 2.423 111 Q HA -0.242 4.096 4.340 -0.002 0.000 0.332 111 Q C -0.245 175.804 176.000 0.082 0.000 1.355 111 Q CA 0.517 56.338 55.803 0.029 0.000 0.947 111 Q CB -2.341 26.366 28.738 -0.052 0.000 1.189 111 Q HN 0.211 nan 8.270 nan 0.000 0.418 112 L N 0.788 122.138 121.223 0.211 0.000 2.349 112 L HA 0.349 4.688 4.340 -0.002 0.000 0.275 112 L C 0.732 177.746 176.870 0.241 0.000 1.115 112 L CA 0.862 55.885 54.840 0.304 0.000 0.820 112 L CB 1.464 43.685 42.059 0.270 0.000 1.135 112 L HN 0.315 nan 8.230 nan 0.000 0.445 113 T N 0.761 115.502 114.554 0.311 0.000 2.864 113 T HA 0.607 4.956 4.350 -0.002 0.000 0.299 113 T C -0.428 174.436 174.700 0.273 0.000 1.011 113 T CA -0.529 61.741 62.100 0.284 0.000 0.975 113 T CB 1.085 70.145 68.868 0.320 0.000 0.962 113 T HN 0.658 nan 8.240 nan 0.000 0.448 114 T N 2.073 116.686 114.554 0.097 0.000 2.903 114 T HA 0.850 5.199 4.350 -0.002 0.000 0.299 114 T C -0.470 174.008 174.700 -0.371 0.000 1.093 114 T CA -0.104 61.913 62.100 -0.138 0.000 1.002 114 T CB 1.461 70.324 68.868 -0.007 0.000 1.127 114 T HN 1.301 nan 8.240 nan 0.000 0.488 115 G N 1.781 110.083 108.800 -0.831 0.000 2.703 115 G HA2 0.550 4.508 3.960 -0.002 0.000 0.294 115 G HA3 0.550 4.508 3.960 -0.002 0.000 0.294 115 G C -1.879 172.917 174.900 -0.173 0.000 1.451 115 G CA -0.713 44.068 45.100 -0.531 0.000 0.869 115 G HN 0.810 nan 8.290 nan 0.000 0.516 116 N N -0.099 118.707 118.700 0.176 0.000 2.549 116 N HA 0.548 5.287 4.740 -0.002 0.000 0.281 116 N C -0.168 175.504 175.510 0.270 0.000 1.084 116 N CA -0.614 52.578 53.050 0.236 0.000 0.862 116 N CB 1.694 40.262 38.487 0.134 0.000 1.333 116 N HN 0.744 nan 8.380 nan 0.000 0.523 117 G N 2.630 111.637 108.800 0.346 0.000 2.372 117 G HA2 0.540 4.499 3.960 -0.002 0.000 0.323 117 G HA3 0.540 4.499 3.960 -0.002 0.000 0.323 117 G C -0.732 174.193 174.900 0.042 0.000 1.152 117 G CA -0.372 44.752 45.100 0.040 0.000 0.906 117 G HN 0.384 nan 8.290 nan 0.000 0.460 118 L N 2.001 123.121 121.223 -0.172 0.000 2.287 118 L HA 0.493 4.832 4.340 -0.002 0.000 0.287 118 L C -1.042 175.787 176.870 -0.069 0.000 1.022 118 L CA -0.642 54.244 54.840 0.077 0.000 0.814 118 L CB 1.529 43.669 42.059 0.135 0.000 1.217 118 L HN 0.396 nan 8.230 nan 0.000 0.420 119 F N 4.607 124.787 119.950 0.384 0.000 2.445 119 F HA 0.522 5.046 4.527 -0.005 0.000 0.348 119 F C -0.194 175.932 175.800 0.542 0.000 1.125 119 F CA -0.333 57.892 58.000 0.375 0.000 0.983 119 F CB 1.408 40.592 39.000 0.307 0.000 1.198 119 F HN 0.200 nan 8.300 nan 0.000 0.436 120 L N 1.889 123.390 121.223 0.463 0.000 2.342 120 L HA 0.493 4.831 4.340 -0.002 0.000 0.271 120 L C 0.289 177.369 176.870 0.350 0.000 1.008 120 L CA -0.951 54.086 54.840 0.329 0.000 0.818 120 L CB 2.200 44.265 42.059 0.010 0.000 1.296 120 L HN 0.520 nan 8.230 nan 0.000 0.427 121 S N 1.722 117.645 115.700 0.370 0.000 2.537 121 S HA 0.063 4.531 4.470 -0.002 0.000 0.286 121 S C -0.006 174.686 174.600 0.154 0.000 1.299 121 S CA -0.573 57.836 58.200 0.348 0.000 1.067 121 S CB 0.167 63.544 63.200 0.296 0.000 0.864 121 S HN 0.592 nan 8.310 nan 0.000 0.494 122 E N 3.492 123.759 120.200 0.111 0.000 2.392 122 E HA 0.485 4.833 4.350 -0.002 0.000 0.259 122 E C 1.189 177.824 176.600 0.058 0.000 1.108 122 E CA -0.280 56.157 56.400 0.061 0.000 0.916 122 E CB 0.233 29.957 29.700 0.040 0.000 0.989 122 E HN 0.894 nan 8.360 nan 0.000 0.432 123 G N 1.828 110.649 108.800 0.035 0.000 2.345 123 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 123 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 123 G C 0.210 175.121 174.900 0.018 0.000 1.058 123 G CA -0.018 45.100 45.100 0.030 0.000 0.632 123 G HN 0.458 nan 8.290 nan 0.000 0.508 124 L N 1.278 122.511 121.223 0.017 0.000 2.456 124 L HA 0.414 4.753 4.340 -0.002 0.000 0.272 124 L C 0.803 177.662 176.870 -0.018 0.000 1.189 124 L CA -0.279 54.556 54.840 -0.009 0.000 0.846 124 L CB 0.890 42.932 42.059 -0.028 0.000 1.111 124 L HN 0.227 nan 8.230 nan 0.000 0.475 125 K N 4.511 124.895 120.400 -0.028 0.000 2.219 125 K HA 0.352 4.671 4.320 -0.002 0.000 0.280 125 K C -0.651 175.922 176.600 -0.044 0.000 1.104 125 K CA 0.009 56.278 56.287 -0.030 0.000 0.925 125 K CB -0.140 32.344 32.500 -0.026 0.000 1.261 125 K HN 0.405 nan 8.250 nan 0.000 0.445 126 L N 2.985 124.184 121.223 -0.040 0.000 2.466 126 L HA 0.357 4.696 4.340 -0.002 0.000 0.257 126 L C -0.130 176.724 176.870 -0.027 0.000 1.189 126 L CA -1.167 53.647 54.840 -0.042 0.000 0.813 126 L CB 1.149 43.193 42.059 -0.025 0.000 1.118 126 L HN 0.246 nan 8.230 nan 0.000 0.471 127 V N 1.219 121.127 119.914 -0.010 0.000 2.357 127 V HA 0.080 4.198 4.120 -0.002 0.000 0.284 127 V C 0.500 176.614 176.094 0.032 0.000 1.018 127 V CA -0.442 61.856 62.300 -0.002 0.000 0.841 127 V CB 1.233 33.041 31.823 -0.024 0.000 0.991 127 V HN 0.709 nan 8.190 nan 0.000 0.437 128 D N 2.918 123.321 120.400 0.005 0.000 2.172 128 D HA -0.195 4.444 4.640 -0.002 0.000 0.196 128 D C 1.878 178.176 176.300 -0.003 0.000 0.999 128 D CA 1.353 55.350 54.000 -0.005 0.000 0.856 128 D CB 0.338 41.127 40.800 -0.018 0.000 0.934 128 D HN 0.492 nan 8.370 nan 0.000 0.453 129 K N -0.139 120.269 120.400 0.014 0.000 2.155 129 K HA -0.111 4.208 4.320 -0.002 0.000 0.203 129 K C 2.096 178.713 176.600 0.029 0.000 1.052 129 K CA 0.165 56.455 56.287 0.006 0.000 0.948 129 K CB -0.208 32.295 32.500 0.005 0.000 0.728 129 K HN 0.032 nan 8.250 nan 0.000 0.448 130 F N 2.283 122.182 119.950 -0.085 0.000 2.046 130 F HA -0.225 4.301 4.527 -0.002 0.000 0.297 130 F C 1.893 177.635 175.800 -0.097 0.000 1.123 130 F CA 1.519 59.460 58.000 -0.098 0.000 1.199 130 F CB -0.550 38.383 39.000 -0.111 0.000 0.972 130 F HN -0.085 nan 8.300 nan 0.000 0.474 131 L N -0.079 121.042 121.223 -0.171 0.000 2.012 131 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 131 L C 2.363 179.083 176.870 -0.250 0.000 1.073 131 L CA 1.829 56.505 54.840 -0.274 0.000 0.748 131 L CB -1.100 40.879 42.059 -0.134 0.000 0.891 131 L HN 0.182 nan 8.230 nan 0.000 0.431 132 E N 0.405 120.510 120.200 -0.157 0.000 2.035 132 E HA -0.269 4.080 4.350 -0.002 0.000 0.204 132 E C 1.876 178.387 176.600 -0.148 0.000 1.025 132 E CA 1.989 58.314 56.400 -0.126 0.000 0.835 132 E CB -0.152 29.499 29.700 -0.082 0.000 0.764 132 E HN 0.450 nan 8.360 nan 0.000 0.457 133 D N 0.011 120.319 120.400 -0.153 0.000 2.087 133 D HA -0.145 4.494 4.640 -0.002 0.000 0.192 133 D C 2.101 178.318 176.300 -0.138 0.000 0.993 133 D CA 0.871 54.798 54.000 -0.122 0.000 0.828 133 D CB -0.659 40.085 40.800 -0.093 0.000 0.968 133 D HN -0.040 nan 8.370 nan 0.000 0.448 134 V N 0.613 120.340 119.914 -0.313 0.000 2.242 134 V HA -0.382 3.736 4.120 -0.002 0.000 0.257 134 V C 2.355 178.338 176.094 -0.185 0.000 1.073 134 V CA 2.428 64.520 62.300 -0.347 0.000 1.058 134 V CB -0.437 30.958 31.823 -0.713 0.000 0.664 134 V HN 0.189 nan 8.190 nan 0.000 0.451 135 K N -0.369 119.912 120.400 -0.198 0.000 1.995 135 K HA -0.153 4.166 4.320 -0.002 0.000 0.207 135 K C 2.213 178.756 176.600 -0.097 0.000 1.041 135 K CA 1.640 57.849 56.287 -0.130 0.000 0.942 135 K CB -0.283 32.134 32.500 -0.138 0.000 0.731 135 K HN 0.318 nan 8.250 nan 0.000 0.439 136 K N 0.560 120.897 120.400 -0.105 0.000 2.000 136 K HA -0.159 4.159 4.320 -0.002 0.000 0.218 136 K C 1.914 178.390 176.600 -0.206 0.000 1.053 136 K CA 2.045 58.268 56.287 -0.108 0.000 0.946 136 K CB -0.238 32.210 32.500 -0.088 0.000 0.723 136 K HN 0.163 nan 8.250 nan 0.000 0.446 137 L N -1.436 119.674 121.223 -0.188 0.000 2.209 137 L HA -0.029 4.310 4.340 -0.002 0.000 0.207 137 L C 1.143 177.719 176.870 -0.490 0.000 1.094 137 L CA 0.681 55.358 54.840 -0.271 0.000 0.790 137 L CB 0.125 42.128 42.059 -0.094 0.000 0.932 137 L HN 0.255 nan 8.230 nan 0.000 0.447 138 Y N -1.786 118.319 120.300 -0.325 0.000 2.682 138 Y HA 0.180 4.728 4.550 -0.003 0.000 0.251 138 Y C 0.193 176.018 175.900 -0.125 0.000 1.172 138 Y CA -0.891 57.077 58.100 -0.220 0.000 1.186 138 Y CB -0.318 38.058 38.460 -0.139 0.000 1.216 138 Y HN 0.176 nan 8.280 nan 0.000 0.540 139 H N -1.247 117.848 119.070 0.041 0.000 2.529 139 H HA -0.193 4.361 4.556 -0.002 0.000 0.319 139 H C 0.219 175.569 175.328 0.036 0.000 1.072 139 H CA 0.656 56.718 56.048 0.023 0.000 1.126 139 H CB -1.349 28.427 29.762 0.023 0.000 1.474 139 H HN 0.111 nan 8.280 nan 0.000 0.406 140 S N 0.014 115.764 115.700 0.083 0.000 2.681 140 S HA 0.442 4.911 4.470 -0.002 0.000 0.299 140 S C 0.404 174.978 174.600 -0.042 0.000 1.113 140 S CA -1.086 57.140 58.200 0.043 0.000 1.013 140 S CB 1.859 65.054 63.200 -0.010 0.000 1.076 140 S HN 0.366 nan 8.310 nan 0.000 0.534 141 E N 0.500 120.662 120.200 -0.062 0.000 2.187 141 E HA 0.651 5.000 4.350 -0.002 0.000 0.268 141 E C -1.053 175.240 176.600 -0.512 0.000 0.896 141 E CA -0.720 55.520 56.400 -0.266 0.000 0.766 141 E CB 1.832 31.492 29.700 -0.067 0.000 1.142 141 E HN 0.581 nan 8.360 nan 0.000 0.408 142 A N 3.168 125.555 122.820 -0.721 0.000 2.365 142 A HA 0.795 5.113 4.320 -0.002 0.000 0.318 142 A C -1.379 175.688 177.584 -0.862 0.000 1.091 142 A CA -0.492 51.173 52.037 -0.620 0.000 0.763 142 A CB 0.550 19.352 19.000 -0.331 0.000 1.248 142 A HN 0.503 nan 8.150 nan 0.000 0.442 143 F N -0.295 119.448 119.950 -0.344 0.000 2.613 143 F HA 0.610 5.137 4.527 -0.001 0.000 0.314 143 F C 0.459 176.191 175.800 -0.114 0.000 1.075 143 F CA -0.392 57.449 58.000 -0.265 0.000 0.945 143 F CB 2.664 41.411 39.000 -0.421 0.000 1.310 143 F HN 0.409 nan 8.300 nan 0.000 0.467 144 T N 2.553 117.207 114.554 0.167 0.000 2.797 144 T HA 0.685 5.034 4.350 -0.002 0.000 0.279 144 T C -1.023 173.727 174.700 0.082 0.000 0.991 144 T CA -0.539 61.624 62.100 0.105 0.000 0.979 144 T CB 1.125 70.031 68.868 0.062 0.000 0.943 144 T HN 0.558 nan 8.240 nan 0.000 0.444 145 V N 1.548 121.469 119.914 0.012 0.000 3.049 145 V HA 0.697 4.815 4.120 -0.002 0.000 0.309 145 V C -0.555 175.434 176.094 -0.175 0.000 1.148 145 V CA -1.346 60.868 62.300 -0.144 0.000 0.990 145 V CB 2.218 33.824 31.823 -0.361 0.000 1.039 145 V HN 0.668 nan 8.190 nan 0.000 0.430 146 N N 1.873 120.482 118.700 -0.152 0.000 2.555 146 N HA 0.319 5.058 4.740 -0.002 0.000 0.244 146 N C -0.023 175.438 175.510 -0.082 0.000 1.114 146 N CA -0.623 52.389 53.050 -0.063 0.000 0.963 146 N CB -0.040 38.431 38.487 -0.027 0.000 1.276 146 N HN 0.704 nan 8.380 nan 0.000 0.510 147 F N 1.164 121.146 119.950 0.053 0.000 2.771 147 F HA 0.190 4.717 4.527 0.001 0.000 0.299 147 F C 2.179 178.000 175.800 0.035 0.000 1.177 147 F CA 0.400 58.430 58.000 0.049 0.000 1.450 147 F CB -0.136 38.903 39.000 0.065 0.000 1.114 147 F HN 0.605 nan 8.300 nan 0.000 0.587 148 G N -1.313 107.586 108.800 0.164 0.000 2.422 148 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.218 148 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.218 148 G C 0.506 175.450 174.900 0.075 0.000 1.140 148 G CA 0.425 45.588 45.100 0.104 0.000 0.775 148 G HN 0.183 nan 8.290 nan 0.000 0.545 149 D N 0.142 120.574 120.400 0.053 0.000 2.479 149 D HA 0.293 4.932 4.640 -0.002 0.000 0.218 149 D C 1.283 177.606 176.300 0.038 0.000 1.131 149 D CA -0.176 53.842 54.000 0.031 0.000 0.916 149 D CB 0.787 41.589 40.800 0.003 0.000 1.022 149 D HN -0.072 nan 8.370 nan 0.000 0.515 150 T N 2.282 116.875 114.554 0.064 0.000 2.821 150 T HA -0.112 4.236 4.350 -0.002 0.000 0.267 150 T C 1.528 176.257 174.700 0.048 0.000 1.046 150 T CA 0.800 62.954 62.100 0.090 0.000 1.139 150 T CB 0.263 69.184 68.868 0.089 0.000 0.871 150 T HN 0.377 nan 8.240 nan 0.000 0.454 151 E N 0.974 121.187 120.200 0.022 0.000 2.106 151 E HA -0.117 4.232 4.350 -0.002 0.000 0.192 151 E C 2.197 178.786 176.600 -0.019 0.000 0.984 151 E CA 0.994 57.395 56.400 0.003 0.000 0.806 151 E CB -0.174 29.527 29.700 0.000 0.000 0.750 151 E HN 0.495 nan 8.360 nan 0.000 0.458 152 E N 0.790 120.974 120.200 -0.026 0.000 2.216 152 E HA 0.009 4.358 4.350 -0.002 0.000 0.192 152 E C 1.810 178.356 176.600 -0.090 0.000 0.988 152 E CA 0.972 57.342 56.400 -0.050 0.000 0.834 152 E CB -0.098 29.576 29.700 -0.043 0.000 0.772 152 E HN 0.154 nan 8.360 nan 0.000 0.479 153 A N 1.401 124.159 122.820 -0.103 0.000 1.877 153 A HA -0.222 4.097 4.320 -0.002 0.000 0.216 153 A C 2.002 179.494 177.584 -0.153 0.000 1.186 153 A CA 1.871 53.794 52.037 -0.191 0.000 0.620 153 A CB -0.468 18.423 19.000 -0.182 0.000 0.822 153 A HN 0.232 nan 8.150 nan 0.000 0.443 154 K N -0.206 120.155 120.400 -0.066 0.000 2.063 154 K HA -0.218 4.101 4.320 -0.002 0.000 0.208 154 K C 2.182 178.720 176.600 -0.105 0.000 1.048 154 K CA 1.747 57.991 56.287 -0.071 0.000 0.928 154 K CB -0.223 32.261 32.500 -0.027 0.000 0.713 154 K HN 0.562 nan 8.250 nan 0.000 0.442 155 K N 1.548 121.896 120.400 -0.087 0.000 2.057 155 K HA -0.203 4.116 4.320 -0.002 0.000 0.206 155 K C 2.282 178.825 176.600 -0.095 0.000 1.050 155 K CA 1.308 57.549 56.287 -0.077 0.000 0.935 155 K CB 0.057 32.523 32.500 -0.056 0.000 0.715 155 K HN 0.003 nan 8.250 nan 0.000 0.439 156 Q N 0.829 120.555 119.800 -0.123 0.000 2.061 156 Q HA -0.129 4.210 4.340 -0.002 0.000 0.204 156 Q C 1.956 177.842 176.000 -0.191 0.000 0.984 156 Q CA 2.317 58.041 55.803 -0.132 0.000 0.846 156 Q CB -0.092 28.562 28.738 -0.141 0.000 0.902 156 Q HN 0.390 nan 8.270 nan 0.000 0.421 157 I N 0.630 120.960 120.570 -0.399 0.000 2.163 157 I HA -0.332 3.837 4.170 -0.002 0.000 0.243 157 I C 1.672 177.706 176.117 -0.138 0.000 1.085 157 I CA 1.171 62.123 61.300 -0.580 0.000 1.347 157 I CB -0.543 37.074 38.000 -0.638 0.000 1.044 157 I HN 0.290 nan 8.210 nan 0.000 0.408 158 N N 0.835 119.472 118.700 -0.105 0.000 2.216 158 N HA -0.145 4.593 4.740 -0.002 0.000 0.183 158 N C 1.435 176.917 175.510 -0.047 0.000 1.017 158 N CA 1.199 54.216 53.050 -0.055 0.000 0.861 158 N CB -0.480 37.972 38.487 -0.058 0.000 0.986 158 N HN 0.315 nan 8.380 nan 0.000 0.428 159 D N 0.252 120.628 120.400 -0.040 0.000 2.104 159 D HA -0.177 4.462 4.640 -0.002 0.000 0.194 159 D C 1.761 178.051 176.300 -0.016 0.000 0.994 159 D CA 0.768 54.747 54.000 -0.034 0.000 0.830 159 D CB -0.580 40.203 40.800 -0.029 0.000 0.959 159 D HN 0.270 nan 8.370 nan 0.000 0.452 160 Y N 1.995 122.251 120.300 -0.073 0.000 1.956 160 Y HA -0.358 4.190 4.550 -0.004 0.000 0.258 160 Y C 2.338 178.202 175.900 -0.060 0.000 1.152 160 Y CA 1.813 59.903 58.100 -0.017 0.000 1.093 160 Y CB -0.793 37.737 38.460 0.117 0.000 0.945 160 Y HN -0.141 nan 8.280 nan 0.000 0.488 161 V N 0.697 120.450 119.914 -0.268 0.000 2.317 161 V HA -0.388 3.730 4.120 -0.002 0.000 0.251 161 V C 2.392 178.163 176.094 -0.538 0.000 1.065 161 V CA 2.417 64.358 62.300 -0.600 0.000 1.049 161 V CB -0.916 30.734 31.823 -0.289 0.000 0.651 161 V HN 0.542 nan 8.190 nan 0.000 0.450 162 E N 0.074 120.100 120.200 -0.291 0.000 2.028 162 E HA -0.254 4.095 4.350 -0.002 0.000 0.191 162 E C 2.402 178.875 176.600 -0.212 0.000 0.988 162 E CA 1.477 57.747 56.400 -0.217 0.000 0.799 162 E CB -0.166 29.454 29.700 -0.134 0.000 0.755 162 E HN 0.595 nan 8.360 nan 0.000 0.447 163 K N -0.166 120.122 120.400 -0.186 0.000 2.057 163 K HA -0.110 4.209 4.320 -0.002 0.000 0.207 163 K C 1.976 178.482 176.600 -0.157 0.000 1.049 163 K CA 1.579 57.782 56.287 -0.139 0.000 0.931 163 K CB -0.300 32.149 32.500 -0.086 0.000 0.714 163 K HN 0.188 nan 8.250 nan 0.000 0.440 164 G N 0.261 108.909 108.800 -0.254 0.000 2.650 164 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.214 164 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.214 164 G C 1.172 176.012 174.900 -0.100 0.000 1.136 164 G CA 1.084 46.089 45.100 -0.158 0.000 0.789 164 G HN 0.550 nan 8.290 nan 0.000 0.536 165 T N -3.139 111.276 114.554 -0.232 0.000 3.129 165 T HA 0.268 4.617 4.350 -0.002 0.000 0.267 165 T C 0.914 175.485 174.700 -0.215 0.000 1.018 165 T CA 0.011 61.995 62.100 -0.194 0.000 0.903 165 T CB -0.004 68.706 68.868 -0.264 0.000 1.067 165 T HN 0.287 nan 8.240 nan 0.000 0.549 166 Q N 0.381 120.085 119.800 -0.160 0.000 2.437 166 Q HA -0.254 4.084 4.340 -0.002 0.000 0.274 166 Q C 1.031 176.938 176.000 -0.155 0.000 1.165 166 Q CA 0.952 56.676 55.803 -0.133 0.000 0.925 166 Q CB -1.813 26.861 28.738 -0.107 0.000 1.327 166 Q HN 1.128 nan 8.270 nan 0.000 0.505 167 G N -0.858 107.839 108.800 -0.173 0.000 2.192 167 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.193 167 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.193 167 G C 0.432 175.232 174.900 -0.167 0.000 0.999 167 G CA 0.368 45.379 45.100 -0.148 0.000 0.659 167 G HN 0.218 nan 8.290 nan 0.000 0.503 168 K N 0.350 120.611 120.400 -0.231 0.000 2.137 168 K HA 0.391 4.709 4.320 -0.002 0.000 0.202 168 K C 0.865 177.381 176.600 -0.140 0.000 1.052 168 K CA 0.730 56.869 56.287 -0.247 0.000 0.961 168 K CB -0.013 32.188 32.500 -0.499 0.000 0.741 168 K HN 0.447 nan 8.250 nan 0.000 0.452 169 I N 2.289 122.776 120.570 -0.139 0.000 2.390 169 I HA 0.199 4.368 4.170 -0.002 0.000 0.283 169 I C -0.880 175.178 176.117 -0.098 0.000 1.016 169 I CA -1.173 60.077 61.300 -0.083 0.000 1.151 169 I CB 1.705 39.666 38.000 -0.064 0.000 1.293 169 I HN -0.186 nan 8.210 nan 0.000 0.458 170 V N 1.959 121.833 119.914 -0.067 0.000 2.547 170 V HA 0.547 4.666 4.120 -0.002 0.000 0.299 170 V C 0.273 176.342 176.094 -0.041 0.000 1.040 170 V CA -0.626 61.637 62.300 -0.061 0.000 0.913 170 V CB 1.606 33.396 31.823 -0.055 0.000 0.992 170 V HN 0.802 nan 8.190 nan 0.000 0.449 171 D N 0.945 121.321 120.400 -0.040 0.000 2.689 171 D HA -0.186 4.453 4.640 -0.002 0.000 0.237 171 D C 0.618 176.908 176.300 -0.017 0.000 1.148 171 D CA 1.113 55.096 54.000 -0.028 0.000 0.656 171 D CB -0.193 40.593 40.800 -0.024 0.000 1.050 171 D HN 0.829 nan 8.370 nan 0.000 0.426 172 L N -0.317 120.899 121.223 -0.012 0.000 2.017 172 L HA -0.062 4.276 4.340 -0.002 0.000 0.208 172 L C 0.875 177.758 176.870 0.020 0.000 1.073 172 L CA 1.583 56.431 54.840 0.012 0.000 0.745 172 L CB 0.133 42.212 42.059 0.035 0.000 0.894 172 L HN 0.057 nan 8.230 nan 0.000 0.432 173 V N 1.521 121.442 119.914 0.011 0.000 2.461 173 V HA 0.155 4.274 4.120 -0.002 0.000 0.275 173 V C 0.934 177.030 176.094 0.003 0.000 1.047 173 V CA -0.312 61.996 62.300 0.013 0.000 0.955 173 V CB 1.146 32.970 31.823 0.000 0.000 0.988 173 V HN 0.325 nan 8.190 nan 0.000 0.471 174 K N 2.968 123.373 120.400 0.008 0.000 2.370 174 K HA 0.354 4.673 4.320 -0.002 0.000 0.194 174 K C 0.136 176.741 176.600 0.009 0.000 1.070 174 K CA 0.246 56.535 56.287 0.004 0.000 0.998 174 K CB 1.201 33.702 32.500 0.002 0.000 0.911 174 K HN 0.644 nan 8.250 nan 0.000 0.533 175 E N 0.906 121.116 120.200 0.016 0.000 2.304 175 E HA 0.393 4.741 4.350 -0.002 0.000 0.277 175 E C -1.283 175.334 176.600 0.029 0.000 0.898 175 E CA -0.327 56.085 56.400 0.019 0.000 0.764 175 E CB 2.363 32.071 29.700 0.013 0.000 1.216 175 E HN -0.069 nan 8.360 nan 0.000 0.419 176 L N 2.103 123.349 121.223 0.037 0.000 2.354 176 L HA 0.460 4.799 4.340 -0.002 0.000 0.269 176 L C -0.230 176.656 176.870 0.027 0.000 1.005 176 L CA -1.115 53.751 54.840 0.043 0.000 0.819 176 L CB 1.649 43.761 42.059 0.090 0.000 1.311 176 L HN 0.437 nan 8.230 nan 0.000 0.423 177 D N 0.409 120.813 120.400 0.008 0.000 2.371 177 D HA 0.058 4.697 4.640 -0.002 0.000 0.242 177 D C 0.862 177.164 176.300 0.003 0.000 1.218 177 D CA -0.287 53.714 54.000 0.002 0.000 0.945 177 D CB 0.975 41.770 40.800 -0.008 0.000 1.137 177 D HN 0.361 nan 8.370 nan 0.000 0.464 178 R N 1.052 121.556 120.500 0.007 0.000 2.096 178 R HA -0.132 4.207 4.340 -0.002 0.000 0.235 178 R C 0.543 176.848 176.300 0.009 0.000 1.127 178 R CA 1.778 57.887 56.100 0.015 0.000 0.968 178 R CB -0.172 30.136 30.300 0.013 0.000 0.861 178 R HN 0.489 nan 8.270 nan 0.000 0.440 179 D N -1.393 119.001 120.400 -0.011 0.000 2.501 179 D HA 0.061 4.700 4.640 -0.002 0.000 0.226 179 D C -0.602 175.655 176.300 -0.071 0.000 1.198 179 D CA -0.228 53.760 54.000 -0.020 0.000 0.830 179 D CB -0.159 40.636 40.800 -0.009 0.000 1.014 179 D HN -0.063 nan 8.370 nan 0.000 0.496 180 T N 0.830 115.305 114.554 -0.132 0.000 2.817 180 T HA 0.205 4.554 4.350 -0.002 0.000 0.295 180 T C 1.446 175.815 174.700 -0.551 0.000 0.958 180 T CA -0.117 61.794 62.100 -0.314 0.000 1.157 180 T CB 1.620 70.261 68.868 -0.378 0.000 0.898 180 T HN 0.186 nan 8.240 nan 0.000 0.536 181 V N 0.829 120.492 119.914 -0.419 0.000 3.432 181 V HA 0.554 4.673 4.120 -0.002 0.000 0.298 181 V C -0.271 175.755 176.094 -0.112 0.000 1.464 181 V CA -0.309 61.815 62.300 -0.293 0.000 1.046 181 V CB -0.083 31.717 31.823 -0.039 0.000 0.887 181 V HN 0.614 nan 8.190 nan 0.000 0.441 182 F N 1.772 121.517 119.950 -0.341 0.000 2.630 182 F HA 0.861 5.386 4.527 -0.003 0.000 0.325 182 F C -0.655 175.139 175.800 -0.011 0.000 1.184 182 F CA -1.228 56.740 58.000 -0.054 0.000 1.011 182 F CB 1.535 40.516 39.000 -0.032 0.000 1.268 182 F HN 0.157 nan 8.300 nan 0.000 0.480 183 A N 5.767 128.769 122.820 0.304 0.000 2.356 183 A HA 0.756 5.074 4.320 -0.002 0.000 0.310 183 A C -2.310 175.387 177.584 0.188 0.000 1.075 183 A CA -0.603 51.537 52.037 0.172 0.000 0.746 183 A CB 1.542 20.729 19.000 0.311 0.000 1.221 183 A HN 0.663 nan 8.150 nan 0.000 0.443 184 L N 3.208 124.450 121.223 0.031 0.000 2.307 184 L HA 0.760 5.098 4.340 -0.002 0.000 0.284 184 L C -0.940 176.072 176.870 0.236 0.000 1.023 184 L CA -0.399 54.503 54.840 0.104 0.000 0.810 184 L CB 1.599 43.602 42.059 -0.092 0.000 1.231 184 L HN 0.431 nan 8.230 nan 0.000 0.423 185 V N 5.736 125.855 119.914 0.341 0.000 2.588 185 V HA 0.555 4.673 4.120 -0.002 0.000 0.304 185 V C -0.677 175.684 176.094 0.446 0.000 1.042 185 V CA -0.779 61.756 62.300 0.392 0.000 0.877 185 V CB 1.986 34.075 31.823 0.443 0.000 0.996 185 V HN 0.856 nan 8.190 nan 0.000 0.425 186 N N 4.113 123.075 118.700 0.438 0.000 2.430 186 N HA 0.442 5.181 4.740 -0.002 0.000 0.290 186 N C -1.738 174.037 175.510 0.442 0.000 1.063 186 N CA -0.249 53.049 53.050 0.413 0.000 0.883 186 N CB 2.371 41.110 38.487 0.419 0.000 1.465 186 N HN 0.699 nan 8.380 nan 0.000 0.493 187 Y N 2.336 122.812 120.300 0.293 0.000 2.536 187 Y HA 0.825 5.375 4.550 -0.000 0.000 0.347 187 Y C -1.235 174.816 175.900 0.252 0.000 1.000 187 Y CA -1.121 57.106 58.100 0.213 0.000 1.051 187 Y CB 1.549 40.114 38.460 0.175 0.000 1.259 187 Y HN 0.366 nan 8.280 nan 0.000 0.468 188 I N 3.570 124.381 120.570 0.402 0.000 2.710 188 I HA 0.499 4.668 4.170 -0.002 0.000 0.290 188 I C -2.325 174.131 176.117 0.566 0.000 1.318 188 I CA -0.802 60.753 61.300 0.425 0.000 1.045 188 I CB 1.783 40.021 38.000 0.395 0.000 1.307 188 I HN 0.770 nan 8.210 nan 0.000 0.424 189 F N 8.659 128.848 119.950 0.397 0.000 2.539 189 F HA 0.669 5.196 4.527 0.001 0.000 0.318 189 F C -2.221 173.777 175.800 0.331 0.000 1.135 189 F CA -0.737 57.451 58.000 0.313 0.000 0.915 189 F CB 1.569 40.696 39.000 0.211 0.000 1.176 189 F HN 0.324 nan 8.300 nan 0.000 0.440 190 F N 7.073 126.583 119.950 -0.734 0.000 2.539 190 F HA 0.503 5.028 4.527 -0.002 0.000 0.318 190 F C -1.451 173.793 175.800 -0.926 0.000 1.135 190 F CA -0.642 56.967 58.000 -0.651 0.000 0.915 190 F CB 1.378 40.100 39.000 -0.464 0.000 1.176 190 F HN 0.530 nan 8.300 nan 0.000 0.440 191 K N 5.061 124.676 120.400 -1.308 0.000 2.559 191 K HA 0.582 4.900 4.320 -0.002 0.000 0.249 191 K C -0.454 175.386 176.600 -1.268 0.000 0.958 191 K CA -0.565 55.076 56.287 -1.078 0.000 0.901 191 K CB 1.136 33.314 32.500 -0.536 0.000 1.124 191 K HN 0.880 nan 8.250 nan 0.000 0.437 192 G N 3.167 111.055 108.800 -1.519 0.000 2.451 192 G HA2 0.261 4.220 3.960 -0.002 0.000 0.303 192 G HA3 0.261 4.220 3.960 -0.002 0.000 0.303 192 G C -0.841 173.719 174.900 -0.567 0.000 1.166 192 G CA -0.685 43.665 45.100 -1.250 0.000 0.884 192 G HN 0.591 nan 8.290 nan 0.000 0.514 193 K N 0.512 120.756 120.400 -0.261 0.000 2.206 193 K HA 0.230 4.549 4.320 -0.002 0.000 0.264 193 K C -1.149 175.514 176.600 0.105 0.000 0.967 193 K CA -0.737 55.492 56.287 -0.097 0.000 0.844 193 K CB 1.935 34.427 32.500 -0.013 0.000 1.099 193 K HN 0.555 nan 8.250 nan 0.000 0.441 194 W N 1.965 123.396 121.300 0.219 0.000 2.218 194 W HA 0.104 4.763 4.660 -0.001 0.000 0.326 194 W C 1.560 178.135 176.519 0.093 0.000 1.276 194 W CA -0.382 57.044 57.345 0.134 0.000 1.210 194 W CB 0.820 30.331 29.460 0.085 0.000 1.143 194 W HN 0.768 nan 8.180 nan 0.000 0.563 195 E N 1.355 121.752 120.200 0.329 0.000 2.077 195 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 195 E C 0.314 176.952 176.600 0.062 0.000 0.989 195 E CA 1.050 57.561 56.400 0.185 0.000 0.800 195 E CB 0.177 29.939 29.700 0.104 0.000 0.746 195 E HN 0.313 nan 8.360 nan 0.000 0.452 196 R N 1.199 121.687 120.500 -0.021 0.000 2.320 196 R HA 0.300 4.639 4.340 -0.002 0.000 0.319 196 R C -2.458 173.751 176.300 -0.151 0.000 0.969 196 R CA -1.786 54.208 56.100 -0.176 0.000 0.857 196 R CB 1.662 31.734 30.300 -0.379 0.000 1.160 196 R HN 0.087 nan 8.270 nan 0.000 0.491 197 P HA 0.282 nan 4.420 nan 0.000 0.283 197 P C -0.830 176.398 177.300 -0.120 0.000 1.271 197 P CA -0.536 62.604 63.100 0.066 0.000 0.841 197 P CB 0.856 32.664 31.700 0.180 0.000 1.122 198 F N -0.508 119.465 119.950 0.039 0.000 2.377 198 F HA 0.243 4.769 4.527 -0.002 0.000 0.328 198 F C 1.427 177.238 175.800 0.018 0.000 1.094 198 F CA -0.500 57.497 58.000 -0.005 0.000 1.093 198 F CB 0.683 39.664 39.000 -0.031 0.000 1.214 198 F HN 0.131 nan 8.300 nan 0.000 0.518 199 E N 1.522 121.824 120.200 0.170 0.000 2.217 199 E HA 0.071 4.420 4.350 -0.002 0.000 0.279 199 E C 0.781 177.440 176.600 0.098 0.000 1.068 199 E CA -0.222 56.240 56.400 0.104 0.000 0.882 199 E CB 1.475 31.209 29.700 0.056 0.000 1.039 199 E HN 0.516 nan 8.360 nan 0.000 0.418 200 V N 4.914 124.875 119.914 0.078 0.000 2.313 200 V HA -0.366 3.753 4.120 -0.002 0.000 0.253 200 V C 2.448 178.558 176.094 0.026 0.000 1.070 200 V CA 2.562 64.888 62.300 0.043 0.000 1.057 200 V CB -0.534 31.308 31.823 0.032 0.000 0.653 200 V HN 0.747 nan 8.190 nan 0.000 0.450 201 K N -0.350 120.066 120.400 0.027 0.000 2.281 201 K HA -0.241 4.077 4.320 -0.002 0.000 0.203 201 K C 1.203 177.809 176.600 0.010 0.000 1.046 201 K CA 2.114 58.410 56.287 0.016 0.000 0.938 201 K CB -0.246 32.263 32.500 0.016 0.000 0.737 201 K HN 0.449 nan 8.250 nan 0.000 0.458 202 D N 0.677 121.086 120.400 0.014 0.000 2.349 202 D HA 0.026 4.665 4.640 -0.002 0.000 0.214 202 D C -0.283 176.005 176.300 -0.020 0.000 1.063 202 D CA 0.315 54.315 54.000 0.000 0.000 0.847 202 D CB 0.544 41.349 40.800 0.008 0.000 0.933 202 D HN 0.118 nan 8.370 nan 0.000 0.513 203 T N 2.474 117.017 114.554 -0.020 0.000 2.814 203 T HA 0.255 4.604 4.350 -0.002 0.000 0.297 203 T C 0.365 175.049 174.700 -0.028 0.000 0.956 203 T CA -0.107 61.967 62.100 -0.043 0.000 1.123 203 T CB 0.902 69.740 68.868 -0.050 0.000 0.902 203 T HN 0.171 nan 8.240 nan 0.000 0.528 204 E N 1.873 122.058 120.200 -0.026 0.000 2.430 204 E HA 0.325 4.673 4.350 -0.002 0.000 0.279 204 E C -1.219 175.382 176.600 0.001 0.000 1.003 204 E CA -1.181 55.214 56.400 -0.008 0.000 0.801 204 E CB 1.204 30.905 29.700 0.002 0.000 1.313 204 E HN 0.285 nan 8.360 nan 0.000 0.459 205 E N 1.233 121.437 120.200 0.006 0.000 2.502 205 E HA 0.004 4.353 4.350 -0.002 0.000 0.261 205 E C -0.368 176.250 176.600 0.029 0.000 0.974 205 E CA 0.936 57.344 56.400 0.014 0.000 0.936 205 E CB 0.781 30.487 29.700 0.009 0.000 0.926 205 E HN 0.554 nan 8.360 nan 0.000 0.459 206 E N 1.994 122.219 120.200 0.043 0.000 2.430 206 E HA 0.166 4.514 4.350 -0.002 0.000 0.279 206 E C -1.328 175.308 176.600 0.060 0.000 1.003 206 E CA -0.766 55.669 56.400 0.057 0.000 0.801 206 E CB 1.307 31.063 29.700 0.094 0.000 1.313 206 E HN 0.120 nan 8.360 nan 0.000 0.459 207 D N 1.102 121.520 120.400 0.031 0.000 2.372 207 D HA 0.206 4.845 4.640 -0.002 0.000 0.243 207 D C -1.071 175.272 176.300 0.071 0.000 1.121 207 D CA 0.511 54.495 54.000 -0.025 0.000 0.898 207 D CB 0.488 41.182 40.800 -0.176 0.000 1.202 207 D HN 0.280 nan 8.370 nan 0.000 0.428 208 F N 2.355 122.258 119.950 -0.079 0.000 2.553 208 F HA 0.157 4.683 4.527 -0.001 0.000 0.335 208 F C -0.291 175.514 175.800 0.008 0.000 1.148 208 F CA -0.690 57.331 58.000 0.035 0.000 0.963 208 F CB 0.894 39.939 39.000 0.076 0.000 1.217 208 F HN 0.257 nan 8.300 nan 0.000 0.441 209 H N 6.768 125.644 119.070 -0.324 0.000 2.934 209 H HA 0.183 4.738 4.556 -0.002 0.000 0.273 209 H C 1.095 176.330 175.328 -0.155 0.000 1.121 209 H CA 0.251 56.199 56.048 -0.168 0.000 1.451 209 H CB 1.547 31.215 29.762 -0.157 0.000 1.469 209 H HN 0.698 nan 8.280 nan 0.000 0.476 210 V N 0.653 120.649 119.914 0.136 0.000 2.599 210 V HA 0.033 4.151 4.120 -0.002 0.000 0.245 210 V C 0.415 176.581 176.094 0.120 0.000 1.046 210 V CA 0.822 63.232 62.300 0.183 0.000 1.065 210 V CB 0.115 32.069 31.823 0.219 0.000 0.703 210 V HN 0.393 nan 8.190 nan 0.000 0.464 211 D N -0.091 120.370 120.400 0.102 0.000 2.616 211 D HA 0.387 5.026 4.640 -0.002 0.000 0.260 211 D C 0.927 177.278 176.300 0.084 0.000 1.158 211 D CA -0.007 54.040 54.000 0.079 0.000 1.085 211 D CB 0.824 41.664 40.800 0.067 0.000 1.222 211 D HN 0.373 nan 8.370 nan 0.000 0.626 212 Q N -0.305 119.531 119.800 0.059 0.000 2.282 212 Q HA 0.109 4.448 4.340 -0.002 0.000 0.206 212 Q C 0.424 176.461 176.000 0.063 0.000 0.878 212 Q CA 0.178 56.009 55.803 0.047 0.000 0.944 212 Q CB 0.392 29.133 28.738 0.005 0.000 1.100 212 Q HN 0.279 nan 8.270 nan 0.000 0.509 213 V N -3.132 116.821 119.914 0.065 0.000 3.427 213 V HA 0.358 4.477 4.120 -0.002 0.000 0.305 213 V C 0.138 176.273 176.094 0.067 0.000 1.412 213 V CA -0.208 62.129 62.300 0.063 0.000 1.086 213 V CB 0.459 32.306 31.823 0.039 0.000 0.964 213 V HN 0.131 nan 8.190 nan 0.000 0.439 214 T N 0.613 115.216 114.554 0.082 0.000 2.881 214 T HA 0.608 4.956 4.350 -0.002 0.000 0.290 214 T C -0.388 174.332 174.700 0.033 0.000 1.000 214 T CA -0.115 62.017 62.100 0.054 0.000 0.978 214 T CB 2.176 71.076 68.868 0.054 0.000 0.997 214 T HN 0.263 nan 8.240 nan 0.000 0.443 215 T N 2.049 116.586 114.554 -0.027 0.000 2.916 215 T HA 0.794 5.143 4.350 -0.002 0.000 0.292 215 T C -1.135 173.547 174.700 -0.031 0.000 1.055 215 T CA -0.426 61.599 62.100 -0.124 0.000 1.009 215 T CB 1.428 70.132 68.868 -0.273 0.000 1.118 215 T HN 0.414 nan 8.240 nan 0.000 0.497 216 V N 3.429 123.347 119.914 0.007 0.000 2.969 216 V HA 0.448 4.566 4.120 -0.002 0.000 0.304 216 V C -1.026 175.106 176.094 0.064 0.000 1.192 216 V CA -1.167 61.161 62.300 0.047 0.000 0.962 216 V CB 2.509 34.381 31.823 0.081 0.000 1.045 216 V HN 0.690 nan 8.190 nan 0.000 0.428 217 K N 3.265 123.685 120.400 0.034 0.000 2.276 217 K HA 0.614 4.933 4.320 -0.002 0.000 0.283 217 K C -0.315 176.302 176.600 0.028 0.000 1.044 217 K CA -0.069 56.238 56.287 0.033 0.000 0.944 217 K CB 1.593 34.101 32.500 0.014 0.000 1.012 217 K HN 0.721 nan 8.250 nan 0.000 0.472 218 V N -0.588 119.348 119.914 0.038 0.000 3.102 218 V HA 0.645 4.764 4.120 -0.002 0.000 0.312 218 V C -2.688 173.409 176.094 0.005 0.000 1.135 218 V CA -2.688 59.613 62.300 0.002 0.000 1.022 218 V CB 2.153 33.961 31.823 -0.026 0.000 1.056 218 V HN 0.518 nan 8.190 nan 0.000 0.436 219 P HA 0.402 nan 4.420 nan 0.000 0.281 219 P C -1.018 176.256 177.300 -0.043 0.000 1.252 219 P CA -0.019 63.063 63.100 -0.029 0.000 0.778 219 P CB 1.174 32.848 31.700 -0.043 0.000 0.895 220 M N 4.943 124.516 119.600 -0.045 0.000 2.007 220 M HA 0.317 4.795 4.480 -0.002 0.000 0.285 220 M C -0.425 175.792 176.300 -0.140 0.000 0.893 220 M CA -0.584 54.681 55.300 -0.058 0.000 0.925 220 M CB 0.659 33.283 32.600 0.040 0.000 1.568 220 M HN 0.196 nan 8.290 nan 0.000 0.414 221 M N 3.688 123.125 119.600 -0.271 0.000 2.246 221 M HA 0.129 4.608 4.480 -0.002 0.000 0.327 221 M C -0.334 175.792 176.300 -0.291 0.000 1.090 221 M CA 1.118 56.178 55.300 -0.401 0.000 1.087 221 M CB 0.145 32.141 32.600 -1.006 0.000 1.587 221 M HN 0.473 nan 8.290 nan 0.000 0.444 222 K N 2.269 122.619 120.400 -0.083 0.000 2.501 222 K HA 0.690 5.009 4.320 -0.002 0.000 0.252 222 K C -1.125 175.547 176.600 0.121 0.000 0.934 222 K CA -0.911 55.305 56.287 -0.119 0.000 0.797 222 K CB 3.100 35.386 32.500 -0.358 0.000 1.270 222 K HN 0.598 nan 8.250 nan 0.000 0.431 223 R N 2.249 122.791 120.500 0.071 0.000 2.566 223 R HA 0.349 4.688 4.340 -0.002 0.000 0.271 223 R C -1.935 174.414 176.300 0.083 0.000 1.071 223 R CA -0.842 55.277 56.100 0.032 0.000 0.915 223 R CB 1.309 31.551 30.300 -0.097 0.000 1.228 223 R HN 0.526 nan 8.270 nan 0.000 0.449 224 L N 3.671 124.917 121.223 0.039 0.000 2.282 224 L HA 0.856 5.195 4.340 -0.002 0.000 0.288 224 L C -0.337 176.511 176.870 -0.035 0.000 1.033 224 L CA 0.601 55.474 54.840 0.055 0.000 0.807 224 L CB 1.359 43.428 42.059 0.015 0.000 1.209 224 L HN 0.832 nan 8.230 nan 0.000 0.423 225 G N 4.295 113.049 108.800 -0.076 0.000 2.435 225 G HA2 0.319 4.278 3.960 -0.002 0.000 0.296 225 G HA3 0.319 4.278 3.960 -0.002 0.000 0.296 225 G C -1.600 173.024 174.900 -0.460 0.000 1.240 225 G CA -0.882 44.016 45.100 -0.337 0.000 0.872 225 G HN 0.312 nan 8.290 nan 0.000 0.480 226 M N 1.018 120.250 119.600 -0.614 0.000 2.047 226 M HA 0.584 5.063 4.480 -0.002 0.000 0.342 226 M C -1.515 174.468 176.300 -0.529 0.000 1.058 226 M CA -0.679 54.387 55.300 -0.390 0.000 0.991 226 M CB 0.036 32.486 32.600 -0.249 0.000 1.474 226 M HN 0.294 nan 8.290 nan 0.000 0.419 227 F N 1.016 120.910 119.950 -0.092 0.000 2.522 227 F HA 0.357 4.883 4.527 -0.002 0.000 0.324 227 F C 0.980 176.756 175.800 -0.041 0.000 1.077 227 F CA -0.887 57.055 58.000 -0.097 0.000 0.944 227 F CB 1.319 40.253 39.000 -0.111 0.000 1.175 227 F HN 0.502 nan 8.300 nan 0.000 0.468 228 N N 3.272 122.072 118.700 0.166 0.000 2.671 228 N HA 0.342 5.081 4.740 -0.002 0.000 0.274 228 N C -1.169 174.419 175.510 0.130 0.000 1.188 228 N CA 0.070 53.193 53.050 0.121 0.000 1.065 228 N CB -0.027 38.511 38.487 0.084 0.000 1.415 228 N HN 0.553 nan 8.380 nan 0.000 0.511 229 I N 2.122 122.792 120.570 0.165 0.000 2.686 229 I HA 0.308 4.477 4.170 -0.002 0.000 0.295 229 I C -1.663 174.626 176.117 0.287 0.000 1.114 229 I CA -0.498 60.918 61.300 0.193 0.000 1.038 229 I CB 1.575 39.663 38.000 0.147 0.000 1.238 229 I HN 0.455 nan 8.210 nan 0.000 0.420 230 Q N 6.166 126.165 119.800 0.331 0.000 2.594 230 Q HA 0.319 4.658 4.340 -0.002 0.000 0.278 230 Q C -1.761 174.214 176.000 -0.042 0.000 0.961 230 Q CA -0.844 55.087 55.803 0.212 0.000 0.844 230 Q CB 1.953 30.796 28.738 0.175 0.000 1.475 230 Q HN 0.704 nan 8.270 nan 0.000 0.389 234 K N 1.433 121.869 120.400 0.060 0.000 2.137 234 K HA 0.146 4.464 4.320 -0.002 0.000 0.202 234 K C 1.653 178.351 176.600 0.164 0.000 1.052 234 K CA 0.624 56.967 56.287 0.092 0.000 0.961 234 K CB 0.310 32.834 32.500 0.041 0.000 0.741 234 K HN 0.066 nan 8.250 nan 0.000 0.452 235 L N 0.715 122.001 121.223 0.105 0.000 2.418 235 L HA 0.052 4.391 4.340 -0.002 0.000 0.218 235 L C 0.605 177.573 176.870 0.163 0.000 1.125 235 L CA 0.170 55.069 54.840 0.098 0.000 0.835 235 L CB 0.122 42.236 42.059 0.092 0.000 0.953 235 L HN 0.186 nan 8.230 nan 0.000 0.454 236 S N 0.132 115.869 115.700 0.061 0.000 3.682 236 S HA -0.149 4.320 4.470 -0.002 0.000 0.354 236 S C -0.114 174.443 174.600 -0.072 0.000 1.034 236 S CA 0.557 58.757 58.200 0.000 0.000 1.084 236 S CB -0.778 62.440 63.200 0.031 0.000 0.903 236 S HN 0.545 nan 8.310 nan 0.000 0.470 237 S N -0.960 114.550 115.700 -0.315 0.000 2.550 237 S HA 0.593 5.061 4.470 -0.002 0.000 0.270 237 S C -0.849 173.524 174.600 -0.379 0.000 1.145 237 S CA -0.954 57.161 58.200 -0.142 0.000 0.852 237 S CB 0.783 64.053 63.200 0.117 0.000 1.119 237 S HN 0.423 nan 8.310 nan 0.000 0.465 238 W N 1.429 122.645 121.300 -0.140 0.000 2.218 238 W HA 0.536 5.194 4.660 -0.002 0.000 0.326 238 W C -0.490 175.933 176.519 -0.160 0.000 1.276 238 W CA -0.156 57.115 57.345 -0.122 0.000 1.210 238 W CB 0.689 30.070 29.460 -0.131 0.000 1.143 238 W HN 0.322 nan 8.180 nan 0.000 0.563 239 V N 5.541 125.468 119.914 0.023 0.000 2.447 239 V HA 0.325 4.444 4.120 -0.002 0.000 0.292 239 V C -0.884 175.105 176.094 -0.176 0.000 1.021 239 V CA -1.004 61.111 62.300 -0.309 0.000 0.850 239 V CB 1.061 32.401 31.823 -0.805 0.000 1.005 239 V HN 0.336 nan 8.190 nan 0.000 0.426 240 L N 6.689 127.858 121.223 -0.091 0.000 2.322 240 L HA 0.800 5.139 4.340 -0.002 0.000 0.281 240 L C -1.216 175.658 176.870 0.007 0.000 1.014 240 L CA -0.129 54.724 54.840 0.021 0.000 0.815 240 L CB 1.531 43.661 42.059 0.118 0.000 1.247 240 L HN 0.525 nan 8.230 nan 0.000 0.421 241 L N 6.223 127.451 121.223 0.009 0.000 2.319 241 L HA 0.607 4.946 4.340 -0.002 0.000 0.281 241 L C -0.396 176.503 176.870 0.048 0.000 1.005 241 L CA -0.020 54.835 54.840 0.025 0.000 0.828 241 L CB 1.644 43.715 42.059 0.020 0.000 1.227 241 L HN 0.614 nan 8.230 nan 0.000 0.415 242 M N 3.047 122.679 119.600 0.053 0.000 2.393 242 M HA 0.490 4.969 4.480 -0.002 0.000 0.316 242 M C -0.694 175.643 176.300 0.062 0.000 1.087 242 M CA -0.759 54.537 55.300 -0.006 0.000 0.937 242 M CB 2.490 34.944 32.600 -0.244 0.000 1.668 242 M HN 0.466 nan 8.290 nan 0.000 0.438 243 K N 2.034 122.480 120.400 0.077 0.000 2.143 243 K HA 0.494 4.812 4.320 -0.002 0.000 0.272 243 K C -1.462 175.262 176.600 0.207 0.000 1.001 243 K CA -0.505 55.859 56.287 0.128 0.000 0.915 243 K CB 1.199 33.767 32.500 0.113 0.000 1.047 243 K HN 0.413 nan 8.250 nan 0.000 0.458 244 Y N 1.126 121.609 120.300 0.305 0.000 2.419 244 Y HA 0.148 4.697 4.550 -0.001 0.000 0.328 244 Y C 0.490 176.493 175.900 0.173 0.000 1.162 244 Y CA -1.058 57.180 58.100 0.229 0.000 1.174 244 Y CB 0.655 39.228 38.460 0.187 0.000 1.228 244 Y HN 0.275 nan 8.280 nan 0.000 0.473 245 L N 2.085 123.498 121.223 0.317 0.000 2.499 245 L HA 0.186 4.525 4.340 -0.002 0.000 0.281 245 L C 1.065 178.056 176.870 0.202 0.000 1.234 245 L CA 1.110 56.078 54.840 0.214 0.000 0.839 245 L CB -0.867 41.286 42.059 0.157 0.000 1.104 245 L HN 0.932 nan 8.230 nan 0.000 0.500 246 G N 3.386 112.280 108.800 0.157 0.000 2.601 246 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.252 246 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.252 246 G C 0.309 175.307 174.900 0.164 0.000 1.294 246 G CA 0.215 45.400 45.100 0.142 0.000 0.912 246 G HN 0.914 nan 8.290 nan 0.000 0.574 247 N N 1.156 119.943 118.700 0.145 0.000 2.451 247 N HA 0.533 5.272 4.740 -0.002 0.000 0.264 247 N C 0.212 175.809 175.510 0.145 0.000 1.167 247 N CA 0.739 53.865 53.050 0.127 0.000 0.898 247 N CB 0.655 39.196 38.487 0.091 0.000 1.176 247 N HN 1.378 nan 8.380 nan 0.000 0.507 248 A N -0.284 122.665 122.820 0.215 0.000 2.423 248 A HA 0.823 5.141 4.320 -0.002 0.000 0.304 248 A C -0.686 177.098 177.584 0.333 0.000 1.104 248 A CA -0.462 51.726 52.037 0.253 0.000 0.757 248 A CB 1.597 20.736 19.000 0.232 0.000 1.313 248 A HN 0.095 nan 8.150 nan 0.000 0.423 249 T N 0.917 115.637 114.554 0.276 0.000 2.921 249 T HA 0.647 4.995 4.350 -0.002 0.000 0.297 249 T C -0.399 174.419 174.700 0.197 0.000 1.013 249 T CA 0.094 62.318 62.100 0.207 0.000 0.990 249 T CB 1.543 70.494 68.868 0.138 0.000 1.023 249 T HN 1.310 nan 8.240 nan 0.000 0.447 250 A N 3.753 126.652 122.820 0.132 0.000 2.290 250 A HA 0.838 5.157 4.320 -0.002 0.000 0.310 250 A C -0.288 177.217 177.584 -0.132 0.000 1.202 250 A CA -0.702 51.353 52.037 0.030 0.000 0.837 250 A CB 0.103 19.131 19.000 0.047 0.000 1.139 250 A HN 0.846 nan 8.150 nan 0.000 0.509 251 I N 1.585 122.025 120.570 -0.215 0.000 2.406 251 I HA 0.459 4.628 4.170 -0.002 0.000 0.290 251 I C -1.296 174.580 176.117 -0.402 0.000 0.999 251 I CA -0.280 60.863 61.300 -0.262 0.000 1.124 251 I CB 1.290 39.192 38.000 -0.164 0.000 1.289 251 I HN 0.490 nan 8.210 nan 0.000 0.441 252 F N 5.153 125.015 119.950 -0.146 0.000 2.469 252 F HA 0.562 5.087 4.527 -0.003 0.000 0.332 252 F C -0.456 175.275 175.800 -0.115 0.000 1.103 252 F CA -0.633 57.421 58.000 0.091 0.000 0.979 252 F CB 1.420 40.465 39.000 0.074 0.000 1.137 252 F HN 0.203 nan 8.300 nan 0.000 0.463 253 F N 3.877 124.163 119.950 0.561 0.000 2.402 253 F HA 0.472 4.997 4.527 -0.002 0.000 0.355 253 F C -0.551 175.463 175.800 0.357 0.000 1.123 253 F CA -0.838 57.363 58.000 0.336 0.000 1.021 253 F CB 1.474 40.598 39.000 0.206 0.000 1.160 253 F HN 0.199 nan 8.300 nan 0.000 0.451 254 L N 7.581 128.974 121.223 0.282 0.000 2.277 254 L HA 0.561 4.900 4.340 -0.002 0.000 0.284 254 L C -2.380 174.601 176.870 0.185 0.000 1.028 254 L CA -2.487 52.430 54.840 0.129 0.000 0.835 254 L CB 0.615 42.512 42.059 -0.270 0.000 1.215 254 L HN 0.207 nan 8.230 nan 0.000 0.425 255 P HA 0.127 nan 4.420 nan 0.000 0.275 255 P C -0.734 176.644 177.300 0.129 0.000 1.228 255 P CA -0.342 62.854 63.100 0.161 0.000 0.786 255 P CB 0.780 32.577 31.700 0.162 0.000 0.927 256 D N 0.583 121.056 120.400 0.122 0.000 2.346 256 D HA -0.034 4.604 4.640 -0.002 0.000 0.236 256 D C 0.584 176.918 176.300 0.058 0.000 1.259 256 D CA 0.261 54.323 54.000 0.103 0.000 0.898 256 D CB 0.222 41.081 40.800 0.099 0.000 1.178 256 D HN 0.431 nan 8.370 nan 0.000 0.457 257 E N -0.431 119.785 120.200 0.026 0.000 2.417 257 E HA 0.185 4.534 4.350 -0.002 0.000 0.261 257 E C 0.755 177.360 176.600 0.009 0.000 1.000 257 E CA 0.479 56.882 56.400 0.004 0.000 0.919 257 E CB 0.015 29.704 29.700 -0.019 0.000 0.955 257 E HN 0.628 nan 8.360 nan 0.000 0.455 258 G N 4.497 113.308 108.800 0.018 0.000 2.157 258 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.248 258 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.248 258 G C 0.619 175.539 174.900 0.032 0.000 0.979 258 G CA 0.258 45.370 45.100 0.019 0.000 0.650 258 G HN 0.522 nan 8.290 nan 0.000 0.529 259 K N -0.486 119.946 120.400 0.053 0.000 2.447 259 K HA 0.375 4.694 4.320 -0.002 0.000 0.205 259 K C 1.949 178.630 176.600 0.135 0.000 1.059 259 K CA 0.088 56.425 56.287 0.083 0.000 1.065 259 K CB 0.286 32.819 32.500 0.055 0.000 0.885 259 K HN 0.374 nan 8.250 nan 0.000 0.545 260 L N 1.981 123.275 121.223 0.118 0.000 1.997 260 L HA -0.270 4.069 4.340 -0.002 0.000 0.216 260 L C 2.390 179.334 176.870 0.123 0.000 1.074 260 L CA 2.221 57.139 54.840 0.130 0.000 0.763 260 L CB -0.395 41.742 42.059 0.130 0.000 0.890 260 L HN 0.174 nan 8.230 nan 0.000 0.434 261 Q N -1.510 118.361 119.800 0.118 0.000 2.083 261 Q HA -0.251 4.088 4.340 -0.002 0.000 0.198 261 Q C 2.286 178.344 176.000 0.097 0.000 0.969 261 Q CA 1.971 57.839 55.803 0.107 0.000 0.838 261 Q CB -0.412 28.387 28.738 0.101 0.000 0.900 261 Q HN 0.757 nan 8.270 nan 0.000 0.436 262 H N -0.314 118.766 119.070 0.016 0.000 2.319 262 H HA -0.192 4.362 4.556 -0.002 0.000 0.297 262 H C 1.772 177.080 175.328 -0.033 0.000 1.097 262 H CA 2.105 58.150 56.048 -0.005 0.000 1.285 262 H CB -0.387 29.375 29.762 -0.000 0.000 1.368 262 H HN 0.363 nan 8.280 nan 0.000 0.495 263 L N 0.655 121.891 121.223 0.021 0.000 2.042 263 L HA -0.135 4.204 4.340 -0.002 0.000 0.210 263 L C 2.068 178.813 176.870 -0.208 0.000 1.076 263 L CA 2.056 56.832 54.840 -0.106 0.000 0.749 263 L CB -0.550 41.512 42.059 0.004 0.000 0.893 263 L HN 0.413 nan 8.230 nan 0.000 0.432 264 E N -0.328 119.809 120.200 -0.106 0.000 2.077 264 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 264 E C 1.905 178.401 176.600 -0.173 0.000 0.989 264 E CA 1.290 57.629 56.400 -0.102 0.000 0.800 264 E CB -0.230 29.527 29.700 0.095 0.000 0.746 264 E HN 0.565 nan 8.360 nan 0.000 0.452 265 N N 0.858 119.466 118.700 -0.154 0.000 2.166 265 N HA -0.134 4.605 4.740 -0.002 0.000 0.186 265 N C 1.373 176.722 175.510 -0.268 0.000 1.019 265 N CA 0.959 53.900 53.050 -0.183 0.000 0.856 265 N CB -0.008 38.395 38.487 -0.140 0.000 0.993 265 N HN 0.132 nan 8.380 nan 0.000 0.426 266 E N -0.037 119.953 120.200 -0.351 0.000 2.479 266 E HA 0.123 4.471 4.350 -0.002 0.000 0.193 266 E C 0.121 176.519 176.600 -0.336 0.000 1.049 266 E CA -0.175 56.013 56.400 -0.354 0.000 0.870 266 E CB 0.282 29.695 29.700 -0.478 0.000 0.944 266 E HN 0.354 nan 8.360 nan 0.000 0.492 267 L N 1.995 122.950 121.223 -0.447 0.000 2.410 267 L HA 0.089 4.428 4.340 -0.002 0.000 0.273 267 L C 0.657 177.156 176.870 -0.618 0.000 1.152 267 L CA 0.269 54.778 54.840 -0.552 0.000 0.855 267 L CB 0.649 42.247 42.059 -0.768 0.000 1.129 267 L HN 0.006 nan 8.230 nan 0.000 0.463 268 T N -2.370 112.005 114.554 -0.298 0.000 2.896 268 T HA 0.171 4.519 4.350 -0.002 0.000 0.297 268 T C 0.777 175.682 174.700 0.343 0.000 1.108 268 T CA -0.704 61.395 62.100 -0.003 0.000 1.004 268 T CB 1.360 70.241 68.868 0.021 0.000 1.159 268 T HN 0.648 nan 8.240 nan 0.000 0.499 269 H N 0.610 119.938 119.070 0.430 0.000 2.387 269 H HA -0.140 4.414 4.556 -0.002 0.000 0.299 269 H C 1.215 176.625 175.328 0.137 0.000 1.099 269 H CA 1.997 58.187 56.048 0.236 0.000 1.315 269 H CB 0.137 29.954 29.762 0.092 0.000 1.380 269 H HN 0.727 nan 8.280 nan 0.000 0.513 270 D N 0.590 121.016 120.400 0.044 0.000 2.117 270 D HA -0.134 4.505 4.640 -0.002 0.000 0.197 270 D C 2.416 178.670 176.300 -0.077 0.000 0.987 270 D CA 1.143 55.100 54.000 -0.071 0.000 0.829 270 D CB -0.045 40.745 40.800 -0.016 0.000 0.961 270 D HN 0.482 nan 8.370 nan 0.000 0.460 271 I N 0.933 121.494 120.570 -0.016 0.000 2.361 271 I HA -0.234 3.935 4.170 -0.002 0.000 0.251 271 I C 2.284 178.473 176.117 0.121 0.000 1.133 271 I CA 0.412 61.707 61.300 -0.008 0.000 1.413 271 I CB -0.004 38.023 38.000 0.045 0.000 1.073 271 I HN 0.048 nan 8.210 nan 0.000 0.424 272 I N 0.429 121.112 120.570 0.188 0.000 2.286 272 I HA -0.185 3.984 4.170 -0.002 0.000 0.245 272 I C 2.583 178.790 176.117 0.150 0.000 1.104 272 I CA 1.551 63.027 61.300 0.294 0.000 1.397 272 I CB -1.403 36.769 38.000 0.286 0.000 1.072 272 I HN 0.207 nan 8.210 nan 0.000 0.417 273 T N 0.848 115.371 114.554 -0.052 0.000 2.684 273 T HA -0.233 4.116 4.350 -0.002 0.000 0.267 273 T C 1.966 176.637 174.700 -0.048 0.000 1.036 273 T CA 1.501 63.538 62.100 -0.106 0.000 1.148 273 T CB -0.167 68.528 68.868 -0.287 0.000 0.863 273 T HN 0.212 nan 8.240 nan 0.000 0.436 274 K N -0.033 120.308 120.400 -0.099 0.000 2.049 274 K HA -0.195 4.123 4.320 -0.002 0.000 0.219 274 K C 1.923 178.458 176.600 -0.109 0.000 1.056 274 K CA 2.005 58.192 56.287 -0.168 0.000 0.946 274 K CB -0.368 31.922 32.500 -0.348 0.000 0.723 274 K HN 0.234 nan 8.250 nan 0.000 0.453 275 F N 0.645 120.614 119.950 0.032 0.000 2.186 275 F HA -0.095 4.431 4.527 -0.002 0.000 0.299 275 F C 1.968 177.791 175.800 0.038 0.000 1.090 275 F CA 0.996 59.023 58.000 0.044 0.000 1.307 275 F CB -0.312 38.729 39.000 0.070 0.000 1.019 275 F HN 0.012 nan 8.300 nan 0.000 0.489 276 L N -0.670 120.682 121.223 0.215 0.000 2.201 276 L HA -0.158 4.181 4.340 -0.002 0.000 0.212 276 L C 2.158 179.083 176.870 0.093 0.000 1.105 276 L CA 1.107 56.028 54.840 0.136 0.000 0.775 276 L CB -0.591 41.533 42.059 0.109 0.000 0.913 276 L HN 0.154 nan 8.230 nan 0.000 0.440 277 E N -0.023 120.218 120.200 0.069 0.000 2.072 277 E HA -0.118 4.231 4.350 -0.002 0.000 0.190 277 E C 0.973 177.603 176.600 0.051 0.000 0.982 277 E CA 0.102 56.527 56.400 0.042 0.000 0.803 277 E CB 0.031 29.738 29.700 0.012 0.000 0.755 277 E HN 0.399 nan 8.360 nan 0.000 0.453 278 N N 1.346 120.088 118.700 0.070 0.000 2.468 278 N HA -0.082 4.657 4.740 -0.002 0.000 0.265 278 N C -0.023 175.538 175.510 0.084 0.000 1.199 278 N CA 0.331 53.428 53.050 0.079 0.000 0.928 278 N CB 0.681 39.235 38.487 0.112 0.000 1.059 278 N HN 0.096 nan 8.380 nan 0.000 0.467 279 E N 1.481 121.718 120.200 0.062 0.000 2.498 279 E HA 0.057 4.405 4.350 -0.002 0.000 0.203 279 E C -0.679 175.950 176.600 0.048 0.000 1.013 279 E CA -0.415 56.017 56.400 0.053 0.000 0.927 279 E CB 0.421 30.145 29.700 0.039 0.000 1.012 279 E HN 0.634 nan 8.360 nan 0.000 0.482 280 D N 1.606 122.040 120.400 0.057 0.000 2.443 280 D HA 0.017 4.656 4.640 -0.002 0.000 0.234 280 D C 0.171 176.503 176.300 0.054 0.000 1.172 280 D CA 0.927 54.959 54.000 0.053 0.000 0.878 280 D CB 0.603 41.441 40.800 0.064 0.000 1.204 280 D HN -0.035 nan 8.370 nan 0.000 0.453 281 R N 0.857 121.379 120.500 0.037 0.000 2.686 281 R HA 0.566 4.905 4.340 -0.002 0.000 0.283 281 R C -0.323 175.999 176.300 0.038 0.000 0.978 281 R CA -0.893 55.224 56.100 0.029 0.000 0.897 281 R CB 2.269 32.554 30.300 -0.025 0.000 1.192 281 R HN 0.466 nan 8.270 nan 0.000 0.457 282 R N -0.863 119.675 120.500 0.065 0.000 2.836 282 R HA 0.431 4.769 4.340 -0.002 0.000 0.269 282 R C -0.857 175.486 176.300 0.071 0.000 1.010 282 R CA -0.911 55.228 56.100 0.066 0.000 0.930 282 R CB 0.843 31.201 30.300 0.096 0.000 1.218 282 R HN 0.567 nan 8.270 nan 0.000 0.473 283 S N 0.224 115.955 115.700 0.052 0.000 2.564 283 S HA 0.678 5.147 4.470 -0.002 0.000 0.278 283 S C -0.076 174.583 174.600 0.098 0.000 1.333 283 S CA -0.138 58.092 58.200 0.051 0.000 1.048 283 S CB 1.066 64.279 63.200 0.022 0.000 0.900 283 S HN 0.968 nan 8.310 nan 0.000 0.505 284 A N 2.170 125.080 122.820 0.151 0.000 2.577 284 A HA 0.648 4.966 4.320 -0.002 0.000 0.297 284 A C -0.449 177.208 177.584 0.121 0.000 1.060 284 A CA -0.876 51.219 52.037 0.098 0.000 0.697 284 A CB 1.152 20.187 19.000 0.059 0.000 1.281 284 A HN 0.748 nan 8.150 nan 0.000 0.402 285 S N 1.124 116.841 115.700 0.029 0.000 2.416 285 S HA 0.468 4.937 4.470 -0.002 0.000 0.287 285 S C -0.389 174.214 174.600 0.005 0.000 1.139 285 S CA -0.223 58.008 58.200 0.052 0.000 1.058 285 S CB 0.407 63.658 63.200 0.086 0.000 0.967 285 S HN 0.830 nan 8.310 nan 0.000 0.495 286 L N 4.779 125.962 121.223 -0.068 0.000 2.282 286 L HA 0.552 4.891 4.340 -0.002 0.000 0.288 286 L C -1.121 175.718 176.870 -0.053 0.000 1.033 286 L CA -0.214 54.506 54.840 -0.200 0.000 0.807 286 L CB 0.678 42.320 42.059 -0.695 0.000 1.209 286 L HN 0.576 nan 8.230 nan 0.000 0.423 287 H N 5.158 124.149 119.070 -0.133 0.000 2.539 287 H HA 0.725 5.280 4.556 -0.002 0.000 0.332 287 H C -1.237 174.031 175.328 -0.101 0.000 1.031 287 H CA -0.331 55.664 56.048 -0.088 0.000 1.206 287 H CB 1.677 31.398 29.762 -0.069 0.000 1.446 287 H HN 0.572 nan 8.280 nan 0.000 0.496 288 L N 5.993 127.119 121.223 -0.162 0.000 2.470 288 L HA 0.499 4.838 4.340 -0.002 0.000 0.268 288 L C -2.764 173.900 176.870 -0.343 0.000 0.964 288 L CA -2.015 52.595 54.840 -0.383 0.000 0.839 288 L CB 2.144 43.786 42.059 -0.695 0.000 1.276 288 L HN 0.389 nan 8.230 nan 0.000 0.403 289 P HA 0.096 nan 4.420 nan 0.000 0.276 289 P C -1.271 175.937 177.300 -0.152 0.000 1.230 289 P CA -0.330 62.710 63.100 -0.099 0.000 0.776 289 P CB 0.748 32.485 31.700 0.061 0.000 0.888 290 K N 4.056 124.369 120.400 -0.145 0.000 2.349 290 K HA 0.285 4.603 4.320 -0.002 0.000 0.289 290 K C -0.341 176.209 176.600 -0.084 0.000 1.064 290 K CA -0.344 55.870 56.287 -0.120 0.000 0.947 290 K CB -0.314 32.119 32.500 -0.112 0.000 1.007 290 K HN 0.381 nan 8.250 nan 0.000 0.478 291 L N 0.465 121.643 121.223 -0.075 0.000 2.424 291 L HA 0.567 4.906 4.340 -0.002 0.000 0.258 291 L C -0.658 176.158 176.870 -0.090 0.000 0.995 291 L CA -0.761 54.032 54.840 -0.078 0.000 0.821 291 L CB 1.943 43.960 42.059 -0.070 0.000 1.383 291 L HN 0.283 nan 8.230 nan 0.000 0.410 292 S N 1.539 117.191 115.700 -0.081 0.000 2.530 292 S HA 0.878 5.347 4.470 -0.002 0.000 0.322 292 S C -0.619 173.929 174.600 -0.087 0.000 1.085 292 S CA -0.530 57.621 58.200 -0.083 0.000 1.096 292 S CB 0.271 63.452 63.200 -0.033 0.000 0.988 292 S HN 0.769 nan 8.310 nan 0.000 0.466 293 I N 2.304 122.786 120.570 -0.148 0.000 2.689 293 I HA 0.855 5.024 4.170 -0.002 0.000 0.299 293 I C -0.307 175.757 176.117 -0.089 0.000 1.059 293 I CA -0.671 60.561 61.300 -0.114 0.000 1.055 293 I CB 2.426 40.365 38.000 -0.102 0.000 1.243 293 I HN 0.528 nan 8.210 nan 0.000 0.425 294 T N 1.064 115.649 114.554 0.053 0.000 2.916 294 T HA 0.883 5.232 4.350 -0.002 0.000 0.292 294 T C -0.255 174.590 174.700 0.241 0.000 1.055 294 T CA -0.683 61.526 62.100 0.182 0.000 1.009 294 T CB 1.663 70.601 68.868 0.117 0.000 1.118 294 T HN 1.128 nan 8.240 nan 0.000 0.497 295 G N 0.494 109.487 108.800 0.322 0.000 2.591 295 G HA2 0.599 4.558 3.960 -0.002 0.000 0.306 295 G HA3 0.599 4.558 3.960 -0.002 0.000 0.306 295 G C -1.076 173.711 174.900 -0.189 0.000 1.334 295 G CA -0.761 44.377 45.100 0.064 0.000 0.981 295 G HN 0.847 nan 8.290 nan 0.000 0.491 296 T N 1.257 115.485 114.554 -0.544 0.000 2.812 296 T HA 0.576 4.924 4.350 -0.002 0.000 0.282 296 T C -1.461 172.889 174.700 -0.584 0.000 0.990 296 T CA -0.131 61.751 62.100 -0.363 0.000 0.960 296 T CB 0.908 69.691 68.868 -0.142 0.000 0.948 296 T HN 0.377 nan 8.240 nan 0.000 0.438 297 Y N 0.939 121.319 120.300 0.134 0.000 2.406 297 Y HA 0.358 4.907 4.550 -0.002 0.000 0.340 297 Y C -0.066 175.890 175.900 0.094 0.000 0.975 297 Y CA -1.533 56.628 58.100 0.101 0.000 1.056 297 Y CB 1.257 39.778 38.460 0.101 0.000 1.210 297 Y HN 0.515 nan 8.280 nan 0.000 0.448 298 D N 3.657 124.160 120.400 0.173 0.000 2.359 298 D HA 0.091 4.730 4.640 -0.002 0.000 0.250 298 D C 0.601 176.933 176.300 0.053 0.000 1.264 298 D CA 0.412 54.467 54.000 0.092 0.000 0.911 298 D CB 0.725 41.541 40.800 0.027 0.000 1.056 298 D HN 0.707 nan 8.370 nan 0.000 0.499 299 L N 3.502 124.777 121.223 0.087 0.000 2.201 299 L HA -0.123 4.216 4.340 -0.002 0.000 0.212 299 L C 2.413 179.176 176.870 -0.179 0.000 1.105 299 L CA 0.816 55.672 54.840 0.026 0.000 0.775 299 L CB -0.248 41.931 42.059 0.200 0.000 0.913 299 L HN 0.420 nan 8.230 nan 0.000 0.440 300 K N -0.164 120.021 120.400 -0.358 0.000 2.097 300 K HA -0.213 4.105 4.320 -0.002 0.000 0.206 300 K C 2.340 178.553 176.600 -0.646 0.000 1.049 300 K CA 1.781 57.401 56.287 -1.111 0.000 0.933 300 K CB -0.082 31.873 32.500 -0.908 0.000 0.717 300 K HN 0.096 nan 8.250 nan 0.000 0.442 301 S N -0.331 115.176 115.700 -0.321 0.000 2.357 301 S HA -0.063 4.405 4.470 -0.002 0.000 0.221 301 S C 1.867 176.367 174.600 -0.166 0.000 1.031 301 S CA 1.141 59.223 58.200 -0.197 0.000 0.982 301 S CB -0.115 63.020 63.200 -0.109 0.000 0.853 301 S HN 0.230 nan 8.310 nan 0.000 0.458 302 V N 2.073 121.893 119.914 -0.156 0.000 2.346 302 V HA 0.033 4.152 4.120 -0.002 0.000 0.244 302 V C 2.381 178.370 176.094 -0.175 0.000 1.037 302 V CA 1.331 63.535 62.300 -0.161 0.000 1.029 302 V CB -0.582 31.131 31.823 -0.184 0.000 0.663 302 V HN 0.463 nan 8.190 nan 0.000 0.454 303 L N 0.477 121.591 121.223 -0.183 0.000 2.201 303 L HA -0.034 4.305 4.340 -0.002 0.000 0.212 303 L C 2.596 179.418 176.870 -0.080 0.000 1.105 303 L CA 1.470 56.226 54.840 -0.141 0.000 0.775 303 L CB -1.192 40.752 42.059 -0.193 0.000 0.913 303 L HN 0.494 nan 8.230 nan 0.000 0.440 304 G N -0.472 108.251 108.800 -0.129 0.000 2.440 304 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.218 304 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.218 304 G C 1.453 176.321 174.900 -0.053 0.000 1.154 304 G CA 0.190 45.243 45.100 -0.078 0.000 0.767 304 G HN 0.360 nan 8.290 nan 0.000 0.552 305 Q N -0.255 119.498 119.800 -0.077 0.000 2.436 305 Q HA 0.144 4.482 4.340 -0.002 0.000 0.209 305 Q C 2.166 178.133 176.000 -0.055 0.000 0.965 305 Q CA 0.412 56.177 55.803 -0.063 0.000 0.910 305 Q CB 0.073 28.765 28.738 -0.077 0.000 0.980 305 Q HN 0.488 nan 8.270 nan 0.000 0.491 306 L N -0.841 120.351 121.223 -0.053 0.000 2.607 306 L HA 0.192 4.531 4.340 -0.002 0.000 0.228 306 L C 0.938 177.810 176.870 0.003 0.000 1.123 306 L CA 0.368 55.192 54.840 -0.027 0.000 0.890 306 L CB 0.258 42.305 42.059 -0.019 0.000 1.103 306 L HN 0.299 nan 8.230 nan 0.000 0.468 307 G N 0.802 109.606 108.800 0.007 0.000 2.148 307 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.203 307 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.203 307 G C 0.092 175.021 174.900 0.048 0.000 0.993 307 G CA -0.524 44.591 45.100 0.025 0.000 0.661 307 G HN 0.240 nan 8.290 nan 0.000 0.518 308 I N 2.639 123.252 120.570 0.071 0.000 2.313 308 I HA 0.338 4.507 4.170 -0.002 0.000 0.286 308 I C 1.477 177.755 176.117 0.269 0.000 1.091 308 I CA 0.340 61.724 61.300 0.140 0.000 1.216 308 I CB 0.970 39.046 38.000 0.127 0.000 1.434 308 I HN 0.260 nan 8.210 nan 0.000 0.487 309 T N 0.119 114.802 114.554 0.214 0.000 3.019 309 T HA 0.107 4.456 4.350 -0.002 0.000 0.247 309 T C 1.640 176.482 174.700 0.235 0.000 0.992 309 T CA -0.151 62.098 62.100 0.249 0.000 1.036 309 T CB 0.162 69.100 68.868 0.118 0.000 1.063 309 T HN 0.299 nan 8.240 nan 0.000 0.476 310 K N 0.803 121.276 120.400 0.122 0.000 2.097 310 K HA 0.111 4.429 4.320 -0.002 0.000 0.205 310 K C 2.150 178.762 176.600 0.020 0.000 1.050 310 K CA 0.853 57.179 56.287 0.066 0.000 0.938 310 K CB -0.369 32.154 32.500 0.038 0.000 0.718 310 K HN 0.172 nan 8.250 nan 0.000 0.442 311 V N 0.680 120.556 119.914 -0.064 0.000 2.720 311 V HA -0.186 3.933 4.120 -0.002 0.000 0.256 311 V C 1.030 176.949 176.094 -0.290 0.000 1.082 311 V CA 1.604 63.771 62.300 -0.222 0.000 1.101 311 V CB -0.314 31.293 31.823 -0.360 0.000 0.693 311 V HN 0.231 nan 8.190 nan 0.000 0.479 312 F N -0.003 119.971 119.950 0.039 0.000 2.727 312 F HA 0.299 4.824 4.527 -0.003 0.000 0.302 312 F C 1.327 177.136 175.800 0.016 0.000 1.097 312 F CA 0.456 58.471 58.000 0.024 0.000 1.330 312 F CB -0.054 38.964 39.000 0.029 0.000 1.084 312 F HN 0.209 nan 8.300 nan 0.000 0.578 313 S N -0.612 115.180 115.700 0.154 0.000 2.638 313 S HA 0.257 4.726 4.470 -0.002 0.000 0.298 313 S C 0.973 175.606 174.600 0.055 0.000 1.111 313 S CA -0.770 57.489 58.200 0.098 0.000 1.027 313 S CB 1.080 64.331 63.200 0.085 0.000 1.064 313 S HN 0.063 nan 8.310 nan 0.000 0.525 314 N N 1.657 120.382 118.700 0.042 0.000 2.503 314 N HA -0.055 4.684 4.740 -0.002 0.000 0.189 314 N C 1.459 176.979 175.510 0.017 0.000 1.048 314 N CA 1.304 54.369 53.050 0.025 0.000 0.905 314 N CB -0.595 37.904 38.487 0.021 0.000 0.951 314 N HN 0.868 nan 8.380 nan 0.000 0.446 315 G N -0.575 108.237 108.800 0.020 0.000 2.985 315 G HA2 0.257 4.216 3.960 -0.002 0.000 0.209 315 G HA3 0.257 4.216 3.960 -0.002 0.000 0.209 315 G C 0.468 175.371 174.900 0.005 0.000 1.165 315 G CA 0.214 45.322 45.100 0.013 0.000 0.776 315 G HN 0.376 nan 8.290 nan 0.000 0.541 316 A N 0.589 123.411 122.820 0.004 0.000 2.561 316 A HA 0.318 4.637 4.320 -0.002 0.000 0.234 316 A C -0.139 177.432 177.584 -0.023 0.000 1.055 316 A CA 0.224 52.254 52.037 -0.012 0.000 0.756 316 A CB 0.296 19.285 19.000 -0.019 0.000 0.986 316 A HN 0.149 nan 8.150 nan 0.000 0.505 317 D N 2.293 122.676 120.400 -0.030 0.000 2.472 317 D HA 0.409 5.048 4.640 -0.002 0.000 0.234 317 D C -0.528 175.732 176.300 -0.067 0.000 1.088 317 D CA -0.085 53.890 54.000 -0.041 0.000 0.882 317 D CB 0.389 41.172 40.800 -0.029 0.000 1.037 317 D HN 0.374 nan 8.370 nan 0.000 0.520 318 L N 2.762 123.930 121.223 -0.092 0.000 3.094 318 L HA 0.101 4.440 4.340 -0.002 0.000 0.254 318 L C 1.615 178.376 176.870 -0.183 0.000 1.298 318 L CA -0.081 54.668 54.840 -0.152 0.000 1.050 318 L CB 0.336 42.308 42.059 -0.145 0.000 1.420 318 L HN 0.254 nan 8.230 nan 0.000 0.548 319 S N -2.216 113.403 115.700 -0.135 0.000 2.561 319 S HA -0.020 4.448 4.470 -0.002 0.000 0.225 319 S C 1.880 176.395 174.600 -0.141 0.000 0.977 319 S CA 0.503 58.629 58.200 -0.123 0.000 0.926 319 S CB -0.026 63.123 63.200 -0.085 0.000 0.769 319 S HN 0.469 nan 8.310 nan 0.000 0.533 320 G N 1.069 109.762 108.800 -0.179 0.000 2.534 320 G HA2 0.075 4.033 3.960 -0.002 0.000 0.217 320 G HA3 0.075 4.033 3.960 -0.002 0.000 0.217 320 G C 1.122 175.843 174.900 -0.299 0.000 1.128 320 G CA 0.702 45.687 45.100 -0.190 0.000 0.784 320 G HN 0.485 nan 8.290 nan 0.000 0.542 321 V N -0.813 118.847 119.914 -0.423 0.000 2.521 321 V HA 0.228 4.347 4.120 -0.002 0.000 0.239 321 V C 1.078 177.013 176.094 -0.265 0.000 1.053 321 V CA 1.406 63.391 62.300 -0.525 0.000 1.073 321 V CB 0.662 32.032 31.823 -0.754 0.000 0.746 321 V HN 0.227 nan 8.190 nan 0.000 0.476 322 T N -0.798 113.622 114.554 -0.224 0.000 2.921 322 T HA 0.269 4.618 4.350 -0.002 0.000 0.297 322 T C 0.431 175.064 174.700 -0.111 0.000 1.013 322 T CA -0.412 61.602 62.100 -0.143 0.000 0.990 322 T CB 2.127 70.913 68.868 -0.137 0.000 1.023 322 T HN 0.374 nan 8.240 nan 0.000 0.447 323 E N 2.214 122.365 120.200 -0.082 0.000 2.112 323 E HA -0.059 4.289 4.350 -0.002 0.000 0.190 323 E C 1.516 178.083 176.600 -0.054 0.000 0.979 323 E CA 1.106 57.466 56.400 -0.066 0.000 0.814 323 E CB 0.338 30.006 29.700 -0.053 0.000 0.762 323 E HN 0.869 nan 8.360 nan 0.000 0.460 324 E N -0.227 119.944 120.200 -0.048 0.000 2.244 324 E HA 0.182 4.531 4.350 -0.002 0.000 0.196 324 E C 0.417 176.996 176.600 -0.035 0.000 0.939 324 E CA 0.122 56.500 56.400 -0.037 0.000 0.884 324 E CB 0.192 29.874 29.700 -0.029 0.000 0.850 324 E HN 0.055 nan 8.360 nan 0.000 0.481 325 A N 2.375 125.171 122.820 -0.041 0.000 2.304 325 A HA 0.497 4.816 4.320 -0.002 0.000 0.301 325 A C -2.392 175.167 177.584 -0.041 0.000 1.132 325 A CA -1.625 50.391 52.037 -0.035 0.000 0.819 325 A CB 0.081 19.062 19.000 -0.031 0.000 1.094 325 A HN 0.057 nan 8.150 nan 0.000 0.492 326 P HA 0.373 nan 4.420 nan 0.000 0.267 326 P C -1.055 176.226 177.300 -0.031 0.000 1.200 326 P CA 0.026 63.110 63.100 -0.027 0.000 0.772 326 P CB 0.368 32.059 31.700 -0.014 0.000 0.855 327 L N 2.232 123.438 121.223 -0.028 0.000 2.526 327 L HA 0.540 4.878 4.340 -0.002 0.000 0.263 327 L C -1.077 175.805 176.870 0.020 0.000 0.943 327 L CA -0.558 54.270 54.840 -0.020 0.000 0.859 327 L CB 1.714 43.722 42.059 -0.085 0.000 1.313 327 L HN 0.527 nan 8.230 nan 0.000 0.406 328 K N 3.309 123.751 120.400 0.070 0.000 2.508 328 K HA 0.676 4.995 4.320 -0.002 0.000 0.260 328 K C -1.469 175.215 176.600 0.140 0.000 0.949 328 K CA -1.024 55.311 56.287 0.080 0.000 0.834 328 K CB 2.106 34.637 32.500 0.051 0.000 1.365 328 K HN 0.383 nan 8.250 nan 0.000 0.437 329 L N 2.596 123.832 121.223 0.021 0.000 2.433 329 L HA 0.203 4.542 4.340 -0.002 0.000 0.284 329 L C 0.169 177.068 176.870 0.048 0.000 1.120 329 L CA 0.663 55.405 54.840 -0.165 0.000 0.879 329 L CB 0.463 42.237 42.059 -0.475 0.000 1.232 329 L HN 0.854 nan 8.230 nan 0.000 0.454 330 S N 2.820 118.530 115.700 0.018 0.000 2.501 330 S HA 0.122 4.591 4.470 -0.002 0.000 0.220 330 S C 0.326 174.964 174.600 0.064 0.000 0.997 330 S CA 0.355 58.582 58.200 0.045 0.000 0.919 330 S CB -0.051 63.126 63.200 -0.039 0.000 0.778 330 S HN 0.507 nan 8.310 nan 0.000 0.523 331 K N 0.945 121.380 120.400 0.058 0.000 2.588 331 K HA 0.640 4.958 4.320 -0.002 0.000 0.250 331 K C -1.934 174.739 176.600 0.122 0.000 0.972 331 K CA -0.176 56.159 56.287 0.079 0.000 0.821 331 K CB 1.644 34.176 32.500 0.053 0.000 1.249 331 K HN -0.033 nan 8.250 nan 0.000 0.442 332 A N 3.187 126.120 122.820 0.189 0.000 2.442 332 A HA 0.654 4.973 4.320 -0.002 0.000 0.284 332 A C -1.559 176.176 177.584 0.252 0.000 1.058 332 A CA -0.607 51.588 52.037 0.264 0.000 0.738 332 A CB 1.137 20.427 19.000 0.483 0.000 1.242 332 A HN 0.337 nan 8.150 nan 0.000 0.421 333 V N 2.405 122.476 119.914 0.262 0.000 2.656 333 V HA 0.521 4.640 4.120 -0.002 0.000 0.307 333 V C -0.663 175.644 176.094 0.355 0.000 1.051 333 V CA -0.544 61.912 62.300 0.260 0.000 0.893 333 V CB 1.838 33.773 31.823 0.187 0.000 0.999 333 V HN 0.994 nan 8.190 nan 0.000 0.426 334 H N 3.290 122.523 119.070 0.272 0.000 2.505 334 H HA 0.682 5.237 4.556 -0.002 0.000 0.338 334 H C -0.665 174.855 175.328 0.320 0.000 1.057 334 H CA -0.563 55.675 56.048 0.316 0.000 1.202 334 H CB 1.516 31.477 29.762 0.331 0.000 1.466 334 H HN 0.657 nan 8.280 nan 0.000 0.499 335 K N 3.690 124.025 120.400 -0.107 0.000 2.292 335 K HA 0.774 5.092 4.320 -0.002 0.000 0.257 335 K C -1.649 174.864 176.600 -0.145 0.000 0.940 335 K CA -0.757 55.476 56.287 -0.089 0.000 0.811 335 K CB 1.357 33.902 32.500 0.076 0.000 1.120 335 K HN 0.655 nan 8.250 nan 0.000 0.428 336 A N 3.324 126.176 122.820 0.054 0.000 2.343 336 A HA 0.640 4.959 4.320 -0.002 0.000 0.316 336 A C -1.350 176.580 177.584 0.576 0.000 1.104 336 A CA -0.715 51.540 52.037 0.363 0.000 0.768 336 A CB 1.372 20.600 19.000 0.380 0.000 1.213 336 A HN 0.440 nan 8.150 nan 0.000 0.456 337 V N 3.034 123.268 119.914 0.533 0.000 2.487 337 V HA 0.567 4.685 4.120 -0.002 0.000 0.298 337 V C -0.760 175.374 176.094 0.067 0.000 1.028 337 V CA -0.471 62.029 62.300 0.333 0.000 0.860 337 V CB 1.304 33.381 31.823 0.422 0.000 0.991 337 V HN 0.843 nan 8.190 nan 0.000 0.427 338 L N 4.525 125.570 121.223 -0.297 0.000 2.356 338 L HA 0.766 5.105 4.340 -0.002 0.000 0.277 338 L C -0.069 176.598 176.870 -0.338 0.000 0.996 338 L CA 0.402 54.958 54.840 -0.475 0.000 0.822 338 L CB 2.269 43.775 42.059 -0.922 0.000 1.256 338 L HN 0.669 nan 8.230 nan 0.000 0.413 339 T N 6.564 120.918 114.554 -0.333 0.000 2.756 339 T HA 0.565 4.913 4.350 -0.002 0.000 0.290 339 T C -0.055 174.505 174.700 -0.233 0.000 0.985 339 T CA -0.019 61.945 62.100 -0.227 0.000 0.955 339 T CB 0.425 69.197 68.868 -0.160 0.000 0.930 339 T HN 0.423 nan 8.240 nan 0.000 0.451 340 I N 4.792 125.279 120.570 -0.140 0.000 2.321 340 I HA 0.415 4.583 4.170 -0.002 0.000 0.291 340 I C -0.133 175.967 176.117 -0.029 0.000 0.998 340 I CA -0.508 60.764 61.300 -0.047 0.000 1.227 340 I CB 1.170 39.203 38.000 0.055 0.000 1.368 340 I HN 0.716 nan 8.210 nan 0.000 0.466 341 D N 3.293 123.697 120.400 0.006 0.000 2.867 341 D HA 0.246 4.885 4.640 -0.002 0.000 0.308 341 D C 0.398 176.809 176.300 0.185 0.000 1.202 341 D CA -0.523 53.494 54.000 0.029 0.000 1.035 341 D CB 0.523 41.315 40.800 -0.013 0.000 1.427 341 D HN 0.205 nan 8.370 nan 0.000 0.570 342 E N -0.398 119.888 120.200 0.144 0.000 2.077 342 E HA 0.075 4.423 4.350 -0.002 0.000 0.193 342 E C 0.119 176.998 176.600 0.465 0.000 0.989 342 E CA 1.304 57.891 56.400 0.312 0.000 0.800 342 E CB 0.016 29.834 29.700 0.198 0.000 0.746 342 E HN 0.407 nan 8.360 nan 0.000 0.452 343 K N -2.954 117.591 120.400 0.242 0.000 2.842 343 K HA 0.194 4.513 4.320 -0.002 0.000 0.291 343 K C 0.270 176.908 176.600 0.063 0.000 1.089 343 K CA 0.139 56.532 56.287 0.175 0.000 0.883 343 K CB 0.506 33.154 32.500 0.248 0.000 1.423 343 K HN 0.085 nan 8.250 nan 0.000 0.368 344 G N 0.839 109.646 108.800 0.011 0.000 2.572 344 G HA2 0.013 3.972 3.960 -0.002 0.000 0.214 344 G HA3 0.013 3.972 3.960 -0.002 0.000 0.214 344 G C 0.288 175.183 174.900 -0.007 0.000 1.246 344 G CA 0.825 45.904 45.100 -0.035 0.000 0.835 344 G HN 0.541 nan 8.290 nan 0.000 0.551 345 T N 0.053 114.610 114.554 0.005 0.000 2.689 345 T HA 0.257 4.605 4.350 -0.002 0.000 0.308 345 T C 1.232 175.946 174.700 0.023 0.000 1.021 345 T CA 0.195 62.301 62.100 0.012 0.000 0.973 345 T CB 1.348 70.225 68.868 0.015 0.000 1.113 345 T HN 0.233 nan 8.240 nan 0.000 0.522 346 E N -0.511 119.701 120.200 0.020 0.000 2.276 346 E HA 0.378 4.727 4.350 -0.002 0.000 0.193 346 E C 0.182 176.797 176.600 0.026 0.000 0.983 346 E CA 0.236 56.649 56.400 0.022 0.000 0.861 346 E CB 0.270 29.979 29.700 0.015 0.000 0.817 346 E HN 0.679 nan 8.360 nan 0.000 0.485 347 A N -1.193 121.642 122.820 0.026 0.000 2.581 347 A HA 0.809 5.127 4.320 -0.002 0.000 0.290 347 A C -0.856 176.746 177.584 0.029 0.000 1.119 347 A CA -0.232 51.821 52.037 0.026 0.000 0.670 347 A CB 1.204 20.214 19.000 0.017 0.000 1.280 347 A HN 0.127 nan 8.150 nan 0.000 0.425 348 A N -1.042 121.793 122.820 0.026 0.000 2.449 348 A HA 0.542 4.860 4.320 -0.002 0.000 0.238 348 A C 1.369 178.957 177.584 0.007 0.000 1.009 348 A CA 1.069 53.122 52.037 0.026 0.000 1.136 348 A CB -0.658 18.372 19.000 0.050 0.000 1.152 348 A HN 2.821 nan 8.150 nan 0.000 0.469 349 G N -0.763 108.036 108.800 -0.002 0.000 2.200 349 G HA2 0.100 4.059 3.960 -0.002 0.000 0.268 349 G HA3 0.100 4.059 3.960 -0.002 0.000 0.268 349 G C 0.543 175.417 174.900 -0.045 0.000 0.986 349 G CA 1.099 46.188 45.100 -0.018 0.000 0.677 349 G HN 2.132 nan 8.290 nan 0.000 0.532 350 A N -0.382 122.407 122.820 -0.052 0.000 2.401 350 A HA 0.935 5.254 4.320 -0.002 0.000 0.310 350 A C -0.291 177.221 177.584 -0.120 0.000 1.075 350 A CA -0.523 51.437 52.037 -0.127 0.000 0.746 350 A CB 1.278 20.167 19.000 -0.185 0.000 1.277 350 A HN 0.544 nan 8.150 nan 0.000 0.425 351 M N 2.607 122.078 119.600 -0.215 0.000 2.221 351 M HA 0.320 4.799 4.480 -0.002 0.000 0.259 351 M C -1.747 174.466 176.300 -0.145 0.000 1.001 351 M CA 0.047 55.287 55.300 -0.100 0.000 1.009 351 M CB 0.990 33.566 32.600 -0.041 0.000 1.939 351 M HN 0.623 nan 8.290 nan 0.000 0.477 352 F N 2.467 122.403 119.950 -0.023 0.000 2.362 352 F HA 0.725 5.250 4.527 -0.003 0.000 0.311 352 F C 0.166 175.941 175.800 -0.042 0.000 1.161 352 F CA -0.873 57.108 58.000 -0.032 0.000 1.085 352 F CB 0.660 39.633 39.000 -0.044 0.000 1.311 352 F HN 0.387 nan 8.300 nan 0.000 0.524 353 L N 0.884 122.213 121.223 0.177 0.000 2.404 353 L HA 0.342 4.681 4.340 -0.002 0.000 0.272 353 L C -0.647 176.243 176.870 0.033 0.000 0.980 353 L CA -0.421 54.460 54.840 0.068 0.000 0.836 353 L CB 1.708 43.787 42.059 0.035 0.000 1.238 353 L HN 0.591 nan 8.230 nan 0.000 0.408 354 E N 2.162 122.347 120.200 -0.025 0.000 2.283 354 E HA 0.632 4.980 4.350 -0.002 0.000 0.271 354 E C -0.550 176.016 176.600 -0.057 0.000 1.031 354 E CA -0.792 55.565 56.400 -0.072 0.000 0.868 354 E CB 1.988 31.595 29.700 -0.155 0.000 1.094 354 E HN 0.554 nan 8.360 nan 0.000 0.401 355 A N 3.747 126.533 122.820 -0.056 0.000 2.273 355 A HA 0.393 4.712 4.320 -0.002 0.000 0.320 355 A C -0.294 177.259 177.584 -0.052 0.000 1.358 355 A CA -0.646 51.366 52.037 -0.042 0.000 0.910 355 A CB 0.020 19.004 19.000 -0.027 0.000 1.159 355 A HN 0.436 nan 8.150 nan 0.000 0.526 356 I N 2.952 123.492 120.570 -0.050 0.000 2.339 356 I HA 0.356 4.524 4.170 -0.002 0.000 0.290 356 I C -2.297 173.804 176.117 -0.026 0.000 0.994 356 I CA -2.050 59.221 61.300 -0.047 0.000 1.191 356 I CB 0.994 38.961 38.000 -0.056 0.000 1.343 356 I HN 0.352 nan 8.210 nan 0.000 0.458 357 P HA 0.231 nan 4.420 nan 0.000 0.270 357 P C -0.355 176.941 177.300 -0.006 0.000 1.223 357 P CA -0.321 62.773 63.100 -0.009 0.000 0.785 357 P CB 0.449 32.147 31.700 -0.002 0.000 0.923 358 M N -0.056 119.542 119.600 -0.003 0.000 3.568 358 M HA 0.326 4.804 4.480 -0.002 0.000 0.213 358 M C 0.170 176.471 176.300 0.002 0.000 1.256 358 M CA 0.342 55.641 55.300 -0.002 0.000 1.418 358 M CB -0.803 31.796 32.600 -0.002 0.000 1.102 358 M HN -0.028 nan 8.290 nan 0.000 0.599 359 S N 0.046 115.748 115.700 0.004 0.000 2.599 359 S HA 0.698 5.167 4.470 -0.002 0.000 0.294 359 S C -0.289 174.316 174.600 0.009 0.000 1.094 359 S CA -0.827 57.377 58.200 0.007 0.000 0.931 359 S CB 1.482 64.689 63.200 0.010 0.000 1.093 359 S HN 0.490 nan 8.310 nan 0.000 0.488 360 I N 3.979 124.555 120.570 0.010 0.000 2.581 360 I HA 0.160 4.329 4.170 -0.002 0.000 0.285 360 I C -2.015 174.110 176.117 0.014 0.000 1.129 360 I CA -1.145 60.160 61.300 0.009 0.000 1.397 360 I CB 0.570 38.574 38.000 0.007 0.000 1.399 360 I HN 0.385 nan 8.210 nan 0.000 0.537 361 P HA 0.303 nan 4.420 nan 0.000 0.286 361 P C -2.483 174.816 177.300 -0.002 0.000 1.261 361 P CA -1.482 61.628 63.100 0.016 0.000 0.821 361 P CB 0.095 31.807 31.700 0.020 0.000 1.013 362 P HA 0.074 nan 4.420 nan 0.000 0.268 362 P C -0.563 176.652 177.300 -0.142 0.000 1.204 362 P CA 0.160 63.225 63.100 -0.058 0.000 0.768 362 P CB 0.795 32.477 31.700 -0.030 0.000 0.842 363 E N 2.112 122.211 120.200 -0.170 0.000 2.081 363 E HA 0.352 4.700 4.350 -0.002 0.000 0.276 363 E C -1.243 175.154 176.600 -0.337 0.000 0.950 363 E CA -0.758 55.529 56.400 -0.188 0.000 0.776 363 E CB 0.737 30.344 29.700 -0.154 0.000 1.094 363 E HN 0.129 nan 8.360 nan 0.000 0.402 364 V N 6.041 125.711 119.914 -0.406 0.000 2.326 364 V HA 0.287 4.406 4.120 -0.002 0.000 0.281 364 V C -0.530 175.312 176.094 -0.420 0.000 1.015 364 V CA -0.782 61.149 62.300 -0.615 0.000 0.823 364 V CB 1.289 32.532 31.823 -0.967 0.000 1.009 364 V HN 0.595 nan 8.190 nan 0.000 0.436 365 K N 4.636 124.796 120.400 -0.399 0.000 2.235 365 K HA 0.531 4.850 4.320 -0.002 0.000 0.266 365 K C -0.843 175.596 176.600 -0.268 0.000 0.980 365 K CA -0.462 55.680 56.287 -0.240 0.000 0.849 365 K CB 1.665 34.006 32.500 -0.265 0.000 1.098 365 K HN 0.433 nan 8.250 nan 0.000 0.445 366 F N 3.612 123.432 119.950 -0.216 0.000 2.640 366 F HA 0.057 4.583 4.527 -0.002 0.000 0.354 366 F C 0.876 176.696 175.800 0.034 0.000 1.213 366 F CA -0.389 57.461 58.000 -0.250 0.000 1.314 366 F CB -0.188 38.435 39.000 -0.629 0.000 1.679 366 F HN 0.535 nan 8.300 nan 0.000 0.622 367 N N 1.118 119.853 118.700 0.059 0.000 2.338 367 N HA 0.095 4.833 4.740 -0.002 0.000 0.251 367 N C -0.424 174.804 175.510 -0.470 0.000 1.199 367 N CA -0.319 52.724 53.050 -0.010 0.000 0.879 367 N CB 0.182 38.710 38.487 0.068 0.000 1.159 367 N HN 0.481 nan 8.380 nan 0.000 0.514 368 K N -1.900 118.206 120.400 -0.489 0.000 2.507 368 K HA 0.578 4.896 4.320 -0.002 0.000 0.284 368 K C -3.379 173.199 176.600 -0.037 0.000 1.038 368 K CA -1.768 54.173 56.287 -0.577 0.000 0.903 368 K CB 0.427 32.804 32.500 -0.205 0.000 1.531 368 K HN -0.296 nan 8.250 nan 0.000 0.430 369 P HA 0.100 nan 4.420 nan 0.000 0.268 369 P C -1.208 176.338 177.300 0.411 0.000 1.204 369 P CA 0.173 63.456 63.100 0.306 0.000 0.768 369 P CB -0.007 31.820 31.700 0.211 0.000 0.842 370 F N 0.671 120.868 119.950 0.412 0.000 2.645 370 F HA 0.715 5.241 4.527 -0.002 0.000 0.310 370 F C -1.527 174.584 175.800 0.519 0.000 1.102 370 F CA -1.421 56.856 58.000 0.462 0.000 0.952 370 F CB 0.707 40.069 39.000 0.603 0.000 1.326 370 F HN -0.034 nan 8.300 nan 0.000 0.456 371 V N 2.423 122.748 119.914 0.684 0.000 2.732 371 V HA 0.736 4.854 4.120 -0.002 0.000 0.310 371 V C -0.633 175.928 176.094 0.779 0.000 1.053 371 V CA -0.765 61.836 62.300 0.501 0.000 0.957 371 V CB 1.576 33.546 31.823 0.245 0.000 1.018 371 V HN 0.887 nan 8.190 nan 0.000 0.452 372 F N 2.389 122.584 119.950 0.409 0.000 2.668 372 F HA 0.919 5.444 4.527 -0.003 0.000 0.309 372 F C -1.769 174.139 175.800 0.179 0.000 1.117 372 F CA -1.207 56.970 58.000 0.295 0.000 0.951 372 F CB 1.541 40.648 39.000 0.178 0.000 1.323 372 F HN 0.300 nan 8.300 nan 0.000 0.451 373 L N 2.523 123.951 121.223 0.341 0.000 2.434 373 L HA 0.669 5.008 4.340 -0.002 0.000 0.260 373 L C -1.119 175.899 176.870 0.247 0.000 0.983 373 L CA -0.682 54.291 54.840 0.222 0.000 0.820 373 L CB 2.373 44.547 42.059 0.191 0.000 1.361 373 L HN 0.752 nan 8.230 nan 0.000 0.410 374 M N 3.773 123.523 119.600 0.250 0.000 2.311 374 M HA 0.595 5.074 4.480 -0.002 0.000 0.325 374 M C -1.151 175.223 176.300 0.124 0.000 1.061 374 M CA -0.147 55.286 55.300 0.222 0.000 0.957 374 M CB 1.890 34.664 32.600 0.291 0.000 1.646 374 M HN 0.157 nan 8.290 nan 0.000 0.434 375 I N 2.015 122.653 120.570 0.114 0.000 2.418 375 I HA 0.336 4.504 4.170 -0.002 0.000 0.287 375 I C 0.041 176.202 176.117 0.073 0.000 1.008 375 I CA -0.685 60.662 61.300 0.078 0.000 1.104 375 I CB 1.465 39.525 38.000 0.099 0.000 1.264 375 I HN 0.631 nan 8.210 nan 0.000 0.438 376 E N 5.191 125.412 120.200 0.035 0.000 2.366 376 E HA 0.041 4.390 4.350 -0.002 0.000 0.266 376 E C 0.597 177.231 176.600 0.057 0.000 1.015 376 E CA 0.255 56.680 56.400 0.041 0.000 0.906 376 E CB 1.089 30.795 29.700 0.011 0.000 0.979 376 E HN 0.540 nan 8.360 nan 0.000 0.443 377 Q N 3.036 122.880 119.800 0.074 0.000 2.123 377 Q HA -0.133 4.205 4.340 -0.002 0.000 0.199 377 Q C 1.510 177.546 176.000 0.059 0.000 0.966 377 Q CA 1.460 57.308 55.803 0.076 0.000 0.845 377 Q CB 0.080 28.871 28.738 0.088 0.000 0.907 377 Q HN 0.590 nan 8.270 nan 0.000 0.439 378 N N -0.758 117.972 118.700 0.050 0.000 2.142 378 N HA -0.124 4.615 4.740 -0.002 0.000 0.186 378 N C 1.580 177.108 175.510 0.031 0.000 1.023 378 N CA 1.683 54.757 53.050 0.039 0.000 0.852 378 N CB 0.167 38.675 38.487 0.035 0.000 0.998 378 N HN 0.277 nan 8.380 nan 0.000 0.424 379 T N -3.312 111.257 114.554 0.026 0.000 2.990 379 T HA 0.322 4.671 4.350 -0.002 0.000 0.250 379 T C 0.802 175.518 174.700 0.026 0.000 1.041 379 T CA -0.010 62.097 62.100 0.013 0.000 1.010 379 T CB 0.462 69.324 68.868 -0.010 0.000 1.003 379 T HN -0.122 nan 8.240 nan 0.000 0.499 380 K N 0.579 121.005 120.400 0.044 0.000 3.547 380 K HA -0.133 4.186 4.320 -0.002 0.000 0.309 380 K C 0.155 176.790 176.600 0.059 0.000 1.324 380 K CA 0.842 57.173 56.287 0.074 0.000 0.988 380 K CB -2.329 30.239 32.500 0.114 0.000 1.261 380 K HN 0.536 nan 8.250 nan 0.000 0.444 381 S N 1.584 117.287 115.700 0.005 0.000 2.563 381 S HA 0.179 4.647 4.470 -0.002 0.000 0.284 381 S C -2.359 172.216 174.600 -0.042 0.000 1.331 381 S CA -0.530 57.645 58.200 -0.041 0.000 1.047 381 S CB 0.595 63.759 63.200 -0.060 0.000 0.859 381 S HN 0.029 nan 8.310 nan 0.000 0.514 382 P HA 0.308 nan 4.420 nan 0.000 0.245 382 P C 0.458 177.658 177.300 -0.168 0.000 1.740 382 P CA -0.309 62.733 63.100 -0.097 0.000 1.125 382 P CB 0.245 31.861 31.700 -0.140 0.000 1.747 383 L N 1.840 122.948 121.223 -0.192 0.000 1.970 383 L HA -0.098 4.241 4.340 -0.002 0.000 0.212 383 L C 0.526 176.943 176.870 -0.755 0.000 1.071 383 L CA 2.018 56.598 54.840 -0.434 0.000 0.751 383 L CB -0.191 41.647 42.059 -0.369 0.000 0.889 383 L HN 0.180 nan 8.230 nan 0.000 0.432 384 F N -2.282 117.558 119.950 -0.184 0.000 2.620 384 F HA 0.552 5.078 4.527 -0.003 0.000 0.320 384 F C 0.008 175.582 175.800 -0.377 0.000 1.069 384 F CA -0.676 57.129 58.000 -0.326 0.000 0.953 384 F CB 1.757 40.654 39.000 -0.172 0.000 1.322 384 F HN -0.247 nan 8.300 nan 0.000 0.479 385 M N 0.762 120.047 119.600 -0.526 0.000 2.520 385 M HA 0.816 5.295 4.480 -0.002 0.000 0.283 385 M C -1.180 174.713 176.300 -0.678 0.000 1.237 385 M CA -0.092 54.864 55.300 -0.573 0.000 0.885 385 M CB 2.669 34.921 32.600 -0.580 0.000 1.727 385 M HN 0.793 nan 8.290 nan 0.000 0.468 386 G N 2.022 110.427 108.800 -0.659 0.000 2.495 386 G HA2 0.520 4.479 3.960 -0.002 0.000 0.294 386 G HA3 0.520 4.479 3.960 -0.002 0.000 0.294 386 G C -2.486 172.287 174.900 -0.210 0.000 1.397 386 G CA -0.764 44.093 45.100 -0.404 0.000 0.790 386 G HN 0.799 nan 8.290 nan 0.000 0.486 387 K N -0.081 120.384 120.400 0.109 0.000 2.565 387 K HA 0.555 4.874 4.320 -0.002 0.000 0.251 387 K C -1.505 175.175 176.600 0.134 0.000 0.956 387 K CA -0.618 55.775 56.287 0.176 0.000 0.809 387 K CB 2.354 35.023 32.500 0.281 0.000 1.267 387 K HN 0.389 nan 8.250 nan 0.000 0.438 388 V N 5.138 125.020 119.914 -0.053 0.000 2.364 388 V HA 0.161 4.280 4.120 -0.002 0.000 0.272 388 V C 0.699 176.788 176.094 -0.009 0.000 1.036 388 V CA -0.459 61.762 62.300 -0.132 0.000 0.880 388 V CB 1.179 32.723 31.823 -0.465 0.000 0.991 388 V HN 0.736 nan 8.190 nan 0.000 0.460 389 V N 3.669 123.643 119.914 0.099 0.000 3.212 389 V HA 0.228 4.347 4.120 -0.002 0.000 0.244 389 V C 0.565 176.840 176.094 0.301 0.000 1.151 389 V CA 0.625 63.050 62.300 0.208 0.000 1.119 389 V CB 0.156 32.066 31.823 0.145 0.000 0.838 389 V HN 0.932 nan 8.190 nan 0.000 0.470 390 N N -0.392 118.352 118.700 0.074 0.000 2.599 390 N HA 0.303 5.042 4.740 -0.002 0.000 0.283 390 N C -2.455 172.910 175.510 -0.241 0.000 1.160 390 N CA -0.960 52.040 53.050 -0.083 0.000 0.869 390 N CB 2.170 40.676 38.487 0.032 0.000 1.448 390 N HN -0.186 nan 8.380 nan 0.000 0.535 391 P HA -0.102 nan 4.420 nan 0.000 0.218 391 P C -0.025 177.168 177.300 -0.179 0.000 1.146 391 P CA 1.220 64.121 63.100 -0.332 0.000 0.813 391 P CB 0.053 31.492 31.700 -0.435 0.000 0.778 392 T N 0.000 114.462 114.554 -0.154 0.000 3.816 392 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 392 T CA 0.000 62.053 62.100 -0.078 0.000 1.349 392 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 392 T HN 0.000 nan 8.240 nan 0.000 0.658