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 1uf8_1_A DATA FIRST_RESID 1 DATA SEQUENCE TRQMILAVGQ QGPIARAETR EQVVVRLLDM LTKAASRGAN FIVFPELALT DATA SEQUENCE TFFPRWHFTD EAELDSFYET EMPGPVVRPL FEKAAELGIG FNLGYAELVV DATA SEQUENCE EGGVKRRFNT SILVDKSGKI VGKYRKIHLP GHKEYEAYRP FQHLEKRYFE DATA SEQUENCE PGDLGFPVYD VDAAKMGMFI ANDRRWPEAW RVMGLRGAEI ICGGYNTPTH DATA SEQUENCE NPPVPQHDHL TSFHHLLSMQ AGSYQNGAWS AAAGKAGMEE NCMLLGHSCI DATA SEQUENCE VAPTGEIVAL TTTLEDEVIT AAVDLDRCRE LREHIFNFKQ HRQPQHYGLI DATA SEQUENCE AEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.693 174.700 -0.012 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 2 R N 0.547 121.040 120.500 -0.012 0.000 2.549 2 R HA 0.240 4.578 4.340 -0.003 0.000 0.361 2 R C 0.036 176.319 176.300 -0.029 0.000 0.969 2 R CA -0.299 55.794 56.100 -0.012 0.000 1.158 2 R CB 0.790 31.096 30.300 0.010 0.000 1.456 2 R HN 0.425 nan 8.270 nan 0.000 0.540 3 Q N 1.181 120.959 119.800 -0.037 0.000 2.306 3 Q HA 0.621 4.958 4.340 -0.003 0.000 0.265 3 Q C 0.171 176.124 176.000 -0.079 0.000 1.022 3 Q CA -0.209 55.559 55.803 -0.059 0.000 0.853 3 Q CB 2.689 31.407 28.738 -0.033 0.000 1.327 3 Q HN 0.131 nan 8.270 nan 0.000 0.449 4 M N -0.491 119.038 119.600 -0.119 0.000 3.012 4 M HA 0.572 5.050 4.480 -0.003 0.000 0.272 4 M C -1.691 174.529 176.300 -0.133 0.000 1.187 4 M CA -0.819 54.415 55.300 -0.110 0.000 0.813 4 M CB 1.599 34.128 32.600 -0.119 0.000 1.626 4 M HN 0.425 nan 8.290 nan 0.000 0.507 5 I N 2.431 122.948 120.570 -0.089 0.000 2.410 5 I HA 0.435 4.603 4.170 -0.003 0.000 0.286 5 I C -1.375 174.710 176.117 -0.053 0.000 1.009 5 I CA -0.894 60.358 61.300 -0.079 0.000 1.111 5 I CB 1.918 39.894 38.000 -0.041 0.000 1.262 5 I HN 0.561 nan 8.210 nan 0.000 0.443 6 L N 6.980 128.158 121.223 -0.075 0.000 2.325 6 L HA 0.830 5.168 4.340 -0.003 0.000 0.279 6 L C -0.178 176.701 176.870 0.015 0.000 1.054 6 L CA 0.117 54.950 54.840 -0.011 0.000 0.804 6 L CB 1.348 43.377 42.059 -0.051 0.000 1.200 6 L HN 0.688 nan 8.230 nan 0.000 0.436 7 A N 4.266 127.106 122.820 0.032 0.000 2.413 7 A HA 0.840 5.158 4.320 -0.003 0.000 0.307 7 A C -1.527 176.047 177.584 -0.017 0.000 1.087 7 A CA -0.585 51.452 52.037 -0.001 0.000 0.750 7 A CB 1.809 20.785 19.000 -0.040 0.000 1.296 7 A HN 0.492 nan 8.150 nan 0.000 0.423 8 V N 0.689 120.604 119.914 0.001 0.000 2.487 8 V HA 0.655 4.773 4.120 -0.003 0.000 0.298 8 V C 0.551 176.651 176.094 0.011 0.000 1.028 8 V CA -0.008 62.297 62.300 0.008 0.000 0.860 8 V CB 2.000 33.878 31.823 0.092 0.000 0.991 8 V HN 1.253 nan 8.190 nan 0.000 0.427 9 G N 3.672 112.474 108.800 0.003 0.000 3.102 9 G HA2 0.403 4.361 3.960 -0.003 0.000 0.345 9 G HA3 0.403 4.361 3.960 -0.003 0.000 0.345 9 G C -0.284 174.741 174.900 0.208 0.000 1.200 9 G CA -0.322 44.878 45.100 0.166 0.000 1.163 9 G HN 0.678 nan 8.290 nan 0.000 0.465 10 Q N 1.713 121.581 119.800 0.112 0.000 2.364 10 Q HA 0.222 4.560 4.340 -0.003 0.000 0.267 10 Q C -0.286 175.738 176.000 0.041 0.000 0.999 10 Q CA 0.160 55.998 55.803 0.058 0.000 0.886 10 Q CB 0.863 29.631 28.738 0.049 0.000 1.243 10 Q HN 0.528 nan 8.270 nan 0.000 0.415 11 Q N 1.449 121.245 119.800 -0.006 0.000 2.266 11 Q HA 0.530 4.868 4.340 -0.003 0.000 0.261 11 Q C -0.246 175.737 176.000 -0.029 0.000 0.985 11 Q CA -0.604 55.185 55.803 -0.023 0.000 0.873 11 Q CB 1.985 30.696 28.738 -0.044 0.000 1.306 11 Q HN 0.866 nan 8.270 nan 0.000 0.447 12 G N 1.632 110.421 108.800 -0.018 0.000 2.543 12 G HA2 0.411 4.369 3.960 -0.003 0.000 0.290 12 G HA3 0.411 4.369 3.960 -0.003 0.000 0.290 12 G C -2.521 172.371 174.900 -0.012 0.000 1.310 12 G CA -1.182 43.911 45.100 -0.013 0.000 1.025 12 G HN 0.334 nan 8.290 nan 0.000 0.502 13 P HA 0.163 nan 4.420 nan 0.000 0.268 13 P C -0.505 176.813 177.300 0.031 0.000 1.208 13 P CA 0.289 63.396 63.100 0.012 0.000 0.777 13 P CB 0.662 32.373 31.700 0.018 0.000 0.875 14 I N 1.100 121.706 120.570 0.060 0.000 2.410 14 I HA 0.393 4.561 4.170 -0.003 0.000 0.286 14 I C 0.390 176.588 176.117 0.136 0.000 1.009 14 I CA -0.993 60.359 61.300 0.087 0.000 1.111 14 I CB 1.605 39.666 38.000 0.102 0.000 1.262 14 I HN 0.333 nan 8.210 nan 0.000 0.443 15 A N 5.912 128.809 122.820 0.128 0.000 2.425 15 A HA 0.206 4.524 4.320 -0.003 0.000 0.242 15 A C 1.485 179.212 177.584 0.237 0.000 1.077 15 A CA -0.079 52.057 52.037 0.165 0.000 0.781 15 A CB 0.309 19.379 19.000 0.117 0.000 1.020 15 A HN 0.938 nan 8.150 nan 0.000 0.494 16 R N 0.996 121.680 120.500 0.307 0.000 2.117 16 R HA -0.173 4.165 4.340 -0.003 0.000 0.243 16 R C 1.552 178.014 176.300 0.269 0.000 1.143 16 R CA 2.002 58.342 56.100 0.401 0.000 0.968 16 R CB -0.248 30.248 30.300 0.326 0.000 0.863 16 R HN 0.778 nan 8.270 nan 0.000 0.444 17 A N 0.050 122.961 122.820 0.151 0.000 2.308 17 A HA 0.078 4.396 4.320 -0.003 0.000 0.217 17 A C 0.206 177.825 177.584 0.058 0.000 1.216 17 A CA -0.344 51.737 52.037 0.075 0.000 0.864 17 A CB -0.052 18.972 19.000 0.040 0.000 0.902 17 A HN 0.416 nan 8.150 nan 0.000 0.499 18 E N 1.876 122.128 120.200 0.087 0.000 2.366 18 E HA 0.202 4.550 4.350 -0.003 0.000 0.266 18 E C 0.345 176.970 176.600 0.042 0.000 1.015 18 E CA 0.083 56.518 56.400 0.059 0.000 0.906 18 E CB 0.559 30.301 29.700 0.070 0.000 0.979 18 E HN 0.482 nan 8.360 nan 0.000 0.443 19 T N 1.747 116.308 114.554 0.012 0.000 2.868 19 T HA 0.194 4.542 4.350 -0.003 0.000 0.292 19 T C 1.083 175.779 174.700 -0.007 0.000 1.028 19 T CA -0.508 61.587 62.100 -0.008 0.000 1.059 19 T CB 1.200 70.056 68.868 -0.021 0.000 0.991 19 T HN 0.544 nan 8.240 nan 0.000 0.531 20 R N 0.533 121.023 120.500 -0.017 0.000 2.120 20 R HA -0.080 4.258 4.340 -0.003 0.000 0.234 20 R C 2.351 178.632 176.300 -0.031 0.000 1.123 20 R CA 1.536 57.625 56.100 -0.019 0.000 0.975 20 R CB -0.263 30.024 30.300 -0.022 0.000 0.866 20 R HN 0.741 nan 8.270 nan 0.000 0.446 21 E N 0.776 120.958 120.200 -0.031 0.000 2.077 21 E HA -0.202 4.146 4.350 -0.003 0.000 0.193 21 E C 2.009 178.588 176.600 -0.036 0.000 0.989 21 E CA 1.280 57.660 56.400 -0.033 0.000 0.800 21 E CB -0.008 29.675 29.700 -0.028 0.000 0.746 21 E HN 0.347 nan 8.360 nan 0.000 0.452 22 Q N -0.115 119.668 119.800 -0.028 0.000 2.119 22 Q HA -0.106 4.232 4.340 -0.003 0.000 0.201 22 Q C 2.257 178.232 176.000 -0.042 0.000 0.972 22 Q CA 1.326 57.113 55.803 -0.028 0.000 0.847 22 Q CB 0.023 28.753 28.738 -0.014 0.000 0.903 22 Q HN 0.174 nan 8.270 nan 0.000 0.433 23 V N 0.152 120.040 119.914 -0.044 0.000 2.427 23 V HA -0.200 3.918 4.120 -0.003 0.000 0.248 23 V C 2.180 178.200 176.094 -0.122 0.000 1.051 23 V CA 1.260 63.517 62.300 -0.071 0.000 1.048 23 V CB -0.370 31.422 31.823 -0.052 0.000 0.666 23 V HN 0.180 nan 8.190 nan 0.000 0.456 24 V N -0.290 119.559 119.914 -0.107 0.000 2.490 24 V HA -0.203 3.915 4.120 -0.003 0.000 0.250 24 V C 2.421 178.439 176.094 -0.127 0.000 1.061 24 V CA 1.646 63.865 62.300 -0.135 0.000 1.064 24 V CB -0.305 31.466 31.823 -0.087 0.000 0.670 24 V HN 0.419 nan 8.190 nan 0.000 0.461 25 V N -0.091 119.770 119.914 -0.088 0.000 2.343 25 V HA -0.265 3.853 4.120 -0.003 0.000 0.247 25 V C 2.573 178.616 176.094 -0.086 0.000 1.051 25 V CA 2.102 64.359 62.300 -0.071 0.000 1.036 25 V CB -0.714 31.081 31.823 -0.047 0.000 0.654 25 V HN 0.489 nan 8.190 nan 0.000 0.451 26 R N -0.510 119.929 120.500 -0.101 0.000 2.075 26 R HA -0.040 4.298 4.340 -0.003 0.000 0.232 26 R C 2.267 178.468 176.300 -0.164 0.000 1.126 26 R CA 1.232 57.268 56.100 -0.107 0.000 0.963 26 R CB -0.346 29.895 30.300 -0.099 0.000 0.858 26 R HN 0.410 nan 8.270 nan 0.000 0.435 27 L N 0.447 121.504 121.223 -0.276 0.000 2.056 27 L HA -0.161 4.177 4.340 -0.003 0.000 0.207 27 L C 2.324 179.045 176.870 -0.248 0.000 1.078 27 L CA 1.087 55.641 54.840 -0.476 0.000 0.749 27 L CB -0.403 41.209 42.059 -0.745 0.000 0.901 27 L HN 0.194 nan 8.230 nan 0.000 0.433 28 L N -0.217 120.899 121.223 -0.178 0.000 2.042 28 L HA -0.276 4.062 4.340 -0.003 0.000 0.210 28 L C 2.249 179.093 176.870 -0.045 0.000 1.076 28 L CA 1.553 56.336 54.840 -0.096 0.000 0.749 28 L CB -0.506 41.508 42.059 -0.075 0.000 0.893 28 L HN 0.315 nan 8.230 nan 0.000 0.432 29 D N -0.212 120.160 120.400 -0.045 0.000 2.097 29 D HA -0.222 4.416 4.640 -0.003 0.000 0.195 29 D C 2.330 178.635 176.300 0.008 0.000 0.989 29 D CA 1.487 55.477 54.000 -0.018 0.000 0.827 29 D CB 0.064 40.851 40.800 -0.022 0.000 0.966 29 D HN 0.162 nan 8.370 nan 0.000 0.456 30 M N -0.355 119.261 119.600 0.026 0.000 2.132 30 M HA -0.061 4.417 4.480 -0.003 0.000 0.263 30 M C 2.374 178.734 176.300 0.100 0.000 1.065 30 M CA 0.741 56.093 55.300 0.087 0.000 1.122 30 M CB -0.276 32.428 32.600 0.172 0.000 1.365 30 M HN 0.171 nan 8.290 nan 0.000 0.411 31 L N -0.041 121.260 121.223 0.130 0.000 2.093 31 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 31 L C 2.275 179.157 176.870 0.019 0.000 1.085 31 L CA 1.411 56.294 54.840 0.072 0.000 0.755 31 L CB -0.331 41.770 42.059 0.071 0.000 0.904 31 L HN 0.218 nan 8.230 nan 0.000 0.435 32 T N -0.324 114.239 114.554 0.016 0.000 2.777 32 T HA -0.173 4.175 4.350 -0.003 0.000 0.266 32 T C 1.849 176.554 174.700 0.009 0.000 1.040 32 T CA 1.618 63.723 62.100 0.009 0.000 1.141 32 T CB -0.083 68.788 68.868 0.004 0.000 0.868 32 T HN 0.335 nan 8.240 nan 0.000 0.444 33 K N 1.100 121.508 120.400 0.014 0.000 2.057 33 K HA 0.084 4.402 4.320 -0.003 0.000 0.206 33 K C 2.689 179.295 176.600 0.011 0.000 1.050 33 K CA 1.050 57.346 56.287 0.014 0.000 0.935 33 K CB -0.265 32.246 32.500 0.019 0.000 0.715 33 K HN 0.259 nan 8.250 nan 0.000 0.439 34 A N 1.691 124.516 122.820 0.007 0.000 1.883 34 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 34 A C 2.401 179.981 177.584 -0.006 0.000 1.186 34 A CA 2.003 54.037 52.037 -0.005 0.000 0.624 34 A CB -0.794 18.187 19.000 -0.032 0.000 0.822 34 A HN 0.338 nan 8.150 nan 0.000 0.444 35 A N 0.284 123.101 122.820 -0.005 0.000 1.933 35 A HA -0.105 4.213 4.320 -0.003 0.000 0.218 35 A C 2.485 180.071 177.584 0.003 0.000 1.175 35 A CA 2.376 54.413 52.037 -0.001 0.000 0.628 35 A CB -1.024 17.978 19.000 0.003 0.000 0.814 35 A HN 1.107 nan 8.150 nan 0.000 0.444 36 S N -0.421 115.282 115.700 0.005 0.000 2.442 36 S HA -0.107 4.361 4.470 -0.003 0.000 0.236 36 S C 1.567 176.171 174.600 0.006 0.000 1.007 36 S CA 1.144 59.348 58.200 0.006 0.000 0.965 36 S CB -0.319 62.885 63.200 0.007 0.000 0.773 36 S HN 0.602 nan 8.310 nan 0.000 0.504 37 R N 0.408 120.911 120.500 0.005 0.000 2.466 37 R HA 0.353 4.691 4.340 -0.003 0.000 0.279 37 R C 1.418 177.720 176.300 0.003 0.000 0.976 37 R CA 0.374 56.478 56.100 0.006 0.000 1.081 37 R CB 0.185 30.490 30.300 0.009 0.000 1.215 37 R HN 0.571 nan 8.270 nan 0.000 0.546 38 G N 0.367 109.168 108.800 0.001 0.000 2.213 38 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.236 38 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.236 38 G C 0.346 175.243 174.900 -0.005 0.000 0.991 38 G CA -0.120 44.978 45.100 -0.002 0.000 0.629 38 G HN 0.491 nan 8.290 nan 0.000 0.517 39 A N 0.878 123.695 122.820 -0.005 0.000 2.498 39 A HA 0.504 4.822 4.320 -0.003 0.000 0.239 39 A C 1.273 178.861 177.584 0.006 0.000 1.068 39 A CA 1.032 53.067 52.037 -0.004 0.000 0.766 39 A CB 0.136 19.129 19.000 -0.013 0.000 1.003 39 A HN 1.060 nan 8.150 nan 0.000 0.497 40 N N 0.826 119.544 118.700 0.029 0.000 2.184 40 N HA 0.172 4.910 4.740 -0.003 0.000 0.206 40 N C -0.706 174.883 175.510 0.132 0.000 1.151 40 N CA 0.096 53.178 53.050 0.053 0.000 0.878 40 N CB 0.577 39.088 38.487 0.040 0.000 1.014 40 N HN 0.475 nan 8.380 nan 0.000 0.512 41 F N 0.713 120.622 119.950 -0.069 0.000 2.654 41 F HA 0.532 5.057 4.527 -0.004 0.000 0.314 41 F C -2.022 173.708 175.800 -0.118 0.000 1.116 41 F CA -1.037 56.913 58.000 -0.084 0.000 1.017 41 F CB 1.746 40.691 39.000 -0.091 0.000 1.285 41 F HN -0.109 nan 8.300 nan 0.000 0.448 42 I N 6.634 126.808 120.570 -0.660 0.000 2.499 42 I HA 0.599 4.767 4.170 -0.003 0.000 0.288 42 I C -1.560 174.081 176.117 -0.792 0.000 1.048 42 I CA -0.791 60.171 61.300 -0.564 0.000 1.062 42 I CB 1.602 39.242 38.000 -0.600 0.000 1.238 42 I HN 0.365 nan 8.210 nan 0.000 0.426 43 V N 8.150 127.827 119.914 -0.396 0.000 2.461 43 V HA 0.365 4.483 4.120 -0.003 0.000 0.275 43 V C -0.149 175.762 176.094 -0.305 0.000 1.047 43 V CA 0.055 62.215 62.300 -0.233 0.000 0.955 43 V CB 0.920 32.765 31.823 0.036 0.000 0.988 43 V HN 0.504 nan 8.190 nan 0.000 0.471 44 F N 4.838 124.784 119.950 -0.007 0.000 2.497 44 F HA 0.543 5.067 4.527 -0.004 0.000 0.331 44 F C -1.934 173.852 175.800 -0.023 0.000 1.060 44 F CA -2.682 55.299 58.000 -0.032 0.000 0.989 44 F CB 1.840 40.804 39.000 -0.059 0.000 1.245 44 F HN 0.324 nan 8.300 nan 0.000 0.486 45 P HA -0.011 nan 4.420 nan 0.000 0.273 45 P C -1.054 176.292 177.300 0.077 0.000 1.250 45 P CA -0.382 62.744 63.100 0.043 0.000 0.793 45 P CB 0.421 32.098 31.700 -0.038 0.000 1.011 46 E N 1.866 122.100 120.200 0.057 0.000 2.398 46 E HA 0.035 4.383 4.350 -0.003 0.000 0.263 46 E C -0.153 176.519 176.600 0.119 0.000 1.046 46 E CA -0.360 56.097 56.400 0.096 0.000 0.908 46 E CB -0.162 29.617 29.700 0.131 0.000 0.963 46 E HN 0.352 nan 8.360 nan 0.000 0.431 47 L N 2.369 123.669 121.223 0.129 0.000 3.879 47 L HA -0.298 4.040 4.340 -0.003 0.000 0.481 47 L C 0.864 177.838 176.870 0.174 0.000 1.232 47 L CA 0.410 55.356 54.840 0.177 0.000 0.736 47 L CB -1.397 40.782 42.059 0.200 0.000 1.511 47 L HN 0.679 nan 8.230 nan 0.000 0.830 48 A N 0.059 122.965 122.820 0.142 0.000 2.235 48 A HA 0.252 4.570 4.320 -0.003 0.000 0.208 48 A C 1.683 179.293 177.584 0.043 0.000 1.172 48 A CA 0.567 52.644 52.037 0.067 0.000 0.786 48 A CB -0.031 18.980 19.000 0.020 0.000 0.804 48 A HN 0.633 nan 8.150 nan 0.000 0.479 49 L N -0.480 120.811 121.223 0.113 0.000 2.664 49 L HA 0.165 4.503 4.340 -0.003 0.000 0.233 49 L C 0.906 177.859 176.870 0.138 0.000 1.113 49 L CA 0.667 55.560 54.840 0.089 0.000 0.896 49 L CB 0.199 42.317 42.059 0.098 0.000 1.163 49 L HN 0.502 nan 8.230 nan 0.000 0.497 50 T N -5.708 108.975 114.554 0.215 0.000 2.787 50 T HA 0.259 4.607 4.350 -0.003 0.000 0.297 50 T C -0.178 174.711 174.700 0.315 0.000 1.221 50 T CA -0.505 61.784 62.100 0.315 0.000 1.006 50 T CB 2.115 71.292 68.868 0.514 0.000 1.328 50 T HN -0.197 nan 8.240 nan 0.000 0.509 51 T N 0.096 114.880 114.554 0.383 0.000 2.802 51 T HA 0.335 4.683 4.350 -0.003 0.000 0.305 51 T C -0.481 174.369 174.700 0.251 0.000 1.053 51 T CA -0.457 61.823 62.100 0.301 0.000 1.058 51 T CB -0.285 68.816 68.868 0.389 0.000 0.988 51 T HN 0.484 nan 8.240 nan 0.000 0.539 52 F N 5.939 125.847 119.950 -0.071 0.000 2.679 52 F HA 0.227 4.752 4.527 -0.004 0.000 0.351 52 F C 0.919 176.468 175.800 -0.418 0.000 1.279 52 F CA -1.668 56.188 58.000 -0.240 0.000 1.227 52 F CB -1.117 37.734 39.000 -0.249 0.000 1.623 52 F HN 0.646 nan 8.300 nan 0.000 0.666 53 F N 2.086 121.738 119.950 -0.496 0.000 2.287 53 F HA 0.004 4.529 4.527 -0.003 0.000 0.301 53 F C -1.319 174.308 175.800 -0.288 0.000 1.069 53 F CA 0.001 57.737 58.000 -0.439 0.000 1.372 53 F CB -2.311 36.219 39.000 -0.783 0.000 1.056 53 F HN 0.169 nan 8.300 nan 0.000 0.523 54 P HA -0.129 nan 4.420 nan 0.000 0.231 54 P C 0.882 178.037 177.300 -0.241 0.000 1.158 54 P CA 1.258 64.053 63.100 -0.508 0.000 0.763 54 P CB -0.246 30.843 31.700 -1.018 0.000 0.805 55 R N -2.377 117.902 120.500 -0.369 0.000 2.276 55 R HA -0.004 4.334 4.340 -0.003 0.000 0.203 55 R C 0.332 176.546 176.300 -0.144 0.000 1.017 55 R CA 0.405 56.364 56.100 -0.234 0.000 1.010 55 R CB -0.242 29.793 30.300 -0.441 0.000 0.900 55 R HN 0.113 nan 8.270 nan 0.000 0.469 56 W N 0.945 122.355 121.300 0.184 0.000 2.647 56 W HA 0.297 4.954 4.660 -0.004 0.000 0.353 56 W C -0.228 176.430 176.519 0.232 0.000 1.080 56 W CA -1.225 56.177 57.345 0.094 0.000 1.208 56 W CB 0.631 29.936 29.460 -0.257 0.000 1.396 56 W HN 0.014 nan 8.180 nan 0.000 0.573 57 H N 2.292 121.562 119.070 0.333 0.000 2.690 57 H HA 0.246 4.800 4.556 -0.003 0.000 0.289 57 H C -1.167 174.251 175.328 0.150 0.000 1.089 57 H CA -0.274 55.966 56.048 0.319 0.000 1.299 57 H CB -0.004 29.875 29.762 0.194 0.000 1.405 57 H HN 0.083 nan 8.280 nan 0.000 0.463 58 F N 2.669 122.575 119.950 -0.072 0.000 2.399 58 F HA 0.066 4.591 4.527 -0.003 0.000 0.342 58 F C 1.794 177.441 175.800 -0.254 0.000 1.106 58 F CA 0.164 58.085 58.000 -0.132 0.000 1.196 58 F CB 1.732 40.639 39.000 -0.154 0.000 1.163 58 F HN 0.558 nan 8.300 nan 0.000 0.547 59 T N -3.214 111.366 114.554 0.043 0.000 3.043 59 T HA 0.117 4.465 4.350 -0.003 0.000 0.272 59 T C -0.215 174.513 174.700 0.045 0.000 0.990 59 T CA -0.207 61.909 62.100 0.027 0.000 0.897 59 T CB 0.041 68.933 68.868 0.041 0.000 1.111 59 T HN 0.516 nan 8.240 nan 0.000 0.529 60 D N 1.185 121.635 120.400 0.084 0.000 2.505 60 D HA 0.196 4.834 4.640 -0.003 0.000 0.250 60 D C 0.572 176.886 176.300 0.023 0.000 1.164 60 D CA -0.248 53.781 54.000 0.048 0.000 0.870 60 D CB 2.303 43.131 40.800 0.048 0.000 1.160 60 D HN 0.246 nan 8.370 nan 0.000 0.549 61 E N 2.834 123.012 120.200 -0.035 0.000 2.153 61 E HA -0.197 4.151 4.350 -0.003 0.000 0.194 61 E C 1.627 178.148 176.600 -0.132 0.000 0.988 61 E CA 1.265 57.602 56.400 -0.105 0.000 0.811 61 E CB 0.234 29.874 29.700 -0.101 0.000 0.746 61 E HN 0.560 nan 8.360 nan 0.000 0.466 62 A N 1.004 123.772 122.820 -0.085 0.000 1.930 62 A HA -0.203 4.115 4.320 -0.003 0.000 0.217 62 A C 1.896 179.425 177.584 -0.091 0.000 1.175 62 A CA 1.493 53.475 52.037 -0.092 0.000 0.627 62 A CB -0.388 18.573 19.000 -0.065 0.000 0.815 62 A HN 0.312 nan 8.150 nan 0.000 0.443 63 E N -0.695 119.489 120.200 -0.027 0.000 2.072 63 E HA -0.167 4.181 4.350 -0.003 0.000 0.191 63 E C 1.969 178.558 176.600 -0.018 0.000 0.985 63 E CA 1.142 57.576 56.400 0.057 0.000 0.801 63 E CB -0.283 29.566 29.700 0.249 0.000 0.750 63 E HN 0.502 nan 8.360 nan 0.000 0.452 64 L N 2.037 123.094 121.223 -0.278 0.000 1.994 64 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 64 L C 1.499 178.153 176.870 -0.360 0.000 1.071 64 L CA 2.003 56.386 54.840 -0.761 0.000 0.745 64 L CB -0.481 41.077 42.059 -0.835 0.000 0.892 64 L HN -0.066 nan 8.230 nan 0.000 0.431 65 D N -0.565 119.649 120.400 -0.309 0.000 2.228 65 D HA -0.181 4.456 4.640 -0.003 0.000 0.203 65 D C 2.430 178.672 176.300 -0.097 0.000 0.988 65 D CA 1.420 55.268 54.000 -0.252 0.000 0.864 65 D CB -0.277 40.379 40.800 -0.240 0.000 0.928 65 D HN 0.621 nan 8.370 nan 0.000 0.469 66 S N -0.481 115.109 115.700 -0.183 0.000 2.440 66 S HA -0.159 4.309 4.470 -0.003 0.000 0.238 66 S C 1.631 175.983 174.600 -0.412 0.000 1.010 66 S CA 0.549 58.569 58.200 -0.302 0.000 0.972 66 S CB -0.683 62.263 63.200 -0.423 0.000 0.774 66 S HN 0.214 nan 8.310 nan 0.000 0.501 67 F N 0.284 120.080 119.950 -0.256 0.000 2.765 67 F HA 0.416 4.941 4.527 -0.003 0.000 0.302 67 F C 0.293 175.912 175.800 -0.302 0.000 1.111 67 F CA -0.694 57.059 58.000 -0.411 0.000 1.359 67 F CB -0.081 38.230 39.000 -1.148 0.000 1.097 67 F HN 0.118 nan 8.300 nan 0.000 0.577 68 Y N 0.438 120.685 120.300 -0.087 0.000 2.453 68 Y HA 0.410 4.958 4.550 -0.004 0.000 0.326 68 Y C 0.440 176.380 175.900 0.068 0.000 1.186 68 Y CA -1.723 56.414 58.100 0.062 0.000 1.200 68 Y CB 0.589 39.071 38.460 0.036 0.000 1.247 68 Y HN -0.185 nan 8.280 nan 0.000 0.482 69 E N 0.384 120.766 120.200 0.303 0.000 2.197 69 E HA 0.190 4.538 4.350 -0.003 0.000 0.281 69 E C 0.434 177.136 176.600 0.170 0.000 0.995 69 E CA -0.143 56.356 56.400 0.166 0.000 0.808 69 E CB 1.296 31.039 29.700 0.070 0.000 1.093 69 E HN 0.762 nan 8.360 nan 0.000 0.394 70 T N -0.845 113.757 114.554 0.080 0.000 3.044 70 T HA 0.068 4.416 4.350 -0.003 0.000 0.250 70 T C 0.434 175.158 174.700 0.041 0.000 1.081 70 T CA 0.038 62.177 62.100 0.064 0.000 1.040 70 T CB 0.109 68.990 68.868 0.021 0.000 0.962 70 T HN 0.538 nan 8.240 nan 0.000 0.506 71 E N 0.088 120.292 120.200 0.007 0.000 2.392 71 E HA 0.613 4.961 4.350 -0.003 0.000 0.279 71 E C -1.610 174.932 176.600 -0.096 0.000 0.964 71 E CA -1.312 55.071 56.400 -0.030 0.000 0.777 71 E CB 1.698 31.370 29.700 -0.048 0.000 1.249 71 E HN 0.068 nan 8.360 nan 0.000 0.449 72 M N 2.931 122.460 119.600 -0.118 0.000 2.164 72 M HA 0.399 4.877 4.480 -0.003 0.000 0.260 72 M C -2.922 173.221 176.300 -0.261 0.000 0.974 72 M CA -1.729 53.450 55.300 -0.201 0.000 1.020 72 M CB 1.832 34.301 32.600 -0.218 0.000 1.903 72 M HN 0.529 nan 8.290 nan 0.000 0.469 73 P HA 0.701 nan 4.420 nan 0.000 0.283 73 P C -0.372 176.778 177.300 -0.249 0.000 1.271 73 P CA -0.349 62.505 63.100 -0.409 0.000 0.841 73 P CB 1.566 32.797 31.700 -0.781 0.000 1.122 74 G N 0.274 108.979 108.800 -0.159 0.000 2.642 74 G HA2 0.423 4.381 3.960 -0.003 0.000 0.291 74 G HA3 0.423 4.381 3.960 -0.003 0.000 0.291 74 G C -1.947 172.898 174.900 -0.092 0.000 1.345 74 G CA -1.333 43.701 45.100 -0.110 0.000 1.043 74 G HN 0.204 nan 8.290 nan 0.000 0.528 75 P HA -0.067 nan 4.420 nan 0.000 0.216 75 P C 2.013 179.291 177.300 -0.037 0.000 1.150 75 P CA 0.584 63.653 63.100 -0.050 0.000 0.837 75 P CB 0.131 31.805 31.700 -0.042 0.000 0.786 76 V N -0.719 119.172 119.914 -0.037 0.000 2.358 76 V HA -0.154 3.964 4.120 -0.003 0.000 0.246 76 V C 2.278 178.364 176.094 -0.013 0.000 1.047 76 V CA 1.708 63.991 62.300 -0.028 0.000 1.035 76 V CB -1.040 30.763 31.823 -0.033 0.000 0.658 76 V HN -0.029 nan 8.190 nan 0.000 0.452 77 V N -0.479 119.433 119.914 -0.004 0.000 3.235 77 V HA -0.042 4.076 4.120 -0.003 0.000 0.259 77 V C 2.413 178.598 176.094 0.152 0.000 1.133 77 V CA 1.096 63.431 62.300 0.059 0.000 1.128 77 V CB -0.746 31.129 31.823 0.087 0.000 0.757 77 V HN 0.426 nan 8.190 nan 0.000 0.469 78 R N 0.811 121.341 120.500 0.049 0.000 2.119 78 R HA -0.207 4.131 4.340 -0.003 0.000 0.246 78 R C -0.252 176.143 176.300 0.159 0.000 1.146 78 R CA 2.169 58.301 56.100 0.053 0.000 0.962 78 R CB -1.194 29.085 30.300 -0.034 0.000 0.863 78 R HN 0.418 nan 8.270 nan 0.000 0.442 79 P HA -0.175 nan 4.420 nan 0.000 0.217 79 P C 1.073 178.426 177.300 0.089 0.000 1.148 79 P CA 0.926 64.069 63.100 0.072 0.000 0.828 79 P CB -0.023 31.691 31.700 0.024 0.000 0.783 80 L N -1.891 119.388 121.223 0.093 0.000 2.056 80 L HA -0.090 4.247 4.340 -0.003 0.000 0.207 80 L C 2.036 178.957 176.870 0.085 0.000 1.078 80 L CA 1.832 56.655 54.840 -0.029 0.000 0.749 80 L CB -1.241 40.682 42.059 -0.226 0.000 0.901 80 L HN -0.158 nan 8.230 nan 0.000 0.433 81 F N 0.391 120.426 119.950 0.141 0.000 2.146 81 F HA -0.152 4.372 4.527 -0.003 0.000 0.298 81 F C 2.445 178.330 175.800 0.142 0.000 1.096 81 F CA 1.645 59.794 58.000 0.248 0.000 1.275 81 F CB -0.621 38.480 39.000 0.169 0.000 1.008 81 F HN 0.188 nan 8.300 nan 0.000 0.480 82 E N -0.138 120.226 120.200 0.274 0.000 2.110 82 E HA -0.241 4.107 4.350 -0.003 0.000 0.193 82 E C 1.997 178.664 176.600 0.111 0.000 0.988 82 E CA 1.194 57.687 56.400 0.154 0.000 0.804 82 E CB -0.184 29.578 29.700 0.103 0.000 0.745 82 E HN 0.114 nan 8.360 nan 0.000 0.458 83 K N 1.299 121.756 120.400 0.094 0.000 2.097 83 K HA -0.039 4.279 4.320 -0.003 0.000 0.205 83 K C 1.850 178.490 176.600 0.068 0.000 1.050 83 K CA 1.198 57.520 56.287 0.058 0.000 0.938 83 K CB -0.304 32.211 32.500 0.025 0.000 0.718 83 K HN 0.098 nan 8.250 nan 0.000 0.442 84 A N 0.531 123.416 122.820 0.109 0.000 1.902 84 A HA -0.051 4.267 4.320 -0.003 0.000 0.217 84 A C 2.369 180.005 177.584 0.087 0.000 1.181 84 A CA 2.007 54.119 52.037 0.126 0.000 0.623 84 A CB -1.049 18.108 19.000 0.261 0.000 0.818 84 A HN 0.394 nan 8.150 nan 0.000 0.443 85 A N -0.449 122.429 122.820 0.097 0.000 1.873 85 A HA -0.171 4.147 4.320 -0.003 0.000 0.215 85 A C 2.051 179.667 177.584 0.053 0.000 1.186 85 A CA 1.766 53.846 52.037 0.072 0.000 0.616 85 A CB -0.592 18.459 19.000 0.084 0.000 0.823 85 A HN 0.665 nan 8.150 nan 0.000 0.442 86 E N -0.118 120.115 120.200 0.054 0.000 2.038 86 E HA -0.184 4.164 4.350 -0.003 0.000 0.195 86 E C 1.702 178.321 176.600 0.031 0.000 1.000 86 E CA 1.442 57.865 56.400 0.039 0.000 0.803 86 E CB -0.201 29.520 29.700 0.036 0.000 0.750 86 E HN 0.614 nan 8.360 nan 0.000 0.448 87 L N -0.533 120.709 121.223 0.032 0.000 2.558 87 L HA 0.163 4.501 4.340 -0.003 0.000 0.225 87 L C 1.158 178.043 176.870 0.023 0.000 1.128 87 L CA 0.336 55.190 54.840 0.024 0.000 0.868 87 L CB 0.073 42.144 42.059 0.020 0.000 1.006 87 L HN 0.406 nan 8.230 nan 0.000 0.454 88 G N 1.999 110.817 108.800 0.029 0.000 2.289 88 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.280 88 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.280 88 G C -0.288 174.629 174.900 0.028 0.000 1.089 88 G CA 0.323 45.440 45.100 0.028 0.000 0.939 88 G HN 0.359 nan 8.290 nan 0.000 0.499 89 I N 0.597 121.184 120.570 0.029 0.000 2.534 89 I HA 0.652 4.820 4.170 -0.003 0.000 0.286 89 I C 0.661 176.774 176.117 -0.006 0.000 1.094 89 I CA -0.368 60.941 61.300 0.015 0.000 1.055 89 I CB 1.044 39.040 38.000 -0.006 0.000 1.225 89 I HN 0.267 nan 8.210 nan 0.000 0.435 90 G N 5.574 114.358 108.800 -0.028 0.000 2.588 90 G HA2 0.583 4.541 3.960 -0.003 0.000 0.281 90 G HA3 0.583 4.541 3.960 -0.003 0.000 0.281 90 G C -1.041 173.436 174.900 -0.705 0.000 1.236 90 G CA -0.326 44.658 45.100 -0.194 0.000 0.969 90 G HN 0.713 nan 8.290 nan 0.000 0.504 91 F N -2.286 117.069 119.950 -0.991 0.000 2.741 91 F HA 0.564 5.089 4.527 -0.004 0.000 0.311 91 F C -1.278 174.124 175.800 -0.664 0.000 1.149 91 F CA -1.739 55.520 58.000 -1.235 0.000 0.930 91 F CB 1.689 40.285 39.000 -0.674 0.000 1.312 91 F HN 0.424 nan 8.300 nan 0.000 0.450 92 N N 2.147 120.742 118.700 -0.175 0.000 2.476 92 N HA 0.486 5.224 4.740 -0.003 0.000 0.257 92 N C -2.187 173.503 175.510 0.299 0.000 0.970 92 N CA -0.321 52.816 53.050 0.146 0.000 0.938 92 N CB 1.647 40.252 38.487 0.196 0.000 1.144 92 N HN 0.891 nan 8.380 nan 0.000 0.500 93 L N 2.914 124.379 121.223 0.403 0.000 2.313 93 L HA 0.784 5.122 4.340 -0.003 0.000 0.283 93 L C 0.242 177.331 176.870 0.366 0.000 1.013 93 L CA -0.475 54.630 54.840 0.442 0.000 0.816 93 L CB 1.595 43.962 42.059 0.514 0.000 1.236 93 L HN 0.576 nan 8.230 nan 0.000 0.419 94 G N 3.637 112.608 108.800 0.285 0.000 2.389 94 G HA2 0.575 4.533 3.960 -0.003 0.000 0.328 94 G HA3 0.575 4.533 3.960 -0.003 0.000 0.328 94 G C -1.672 173.404 174.900 0.294 0.000 1.133 94 G CA -0.211 45.008 45.100 0.198 0.000 0.891 94 G HN 0.811 nan 8.290 nan 0.000 0.485 95 Y N -1.479 118.881 120.300 0.099 0.000 2.713 95 Y HA 0.715 5.263 4.550 -0.003 0.000 0.335 95 Y C -0.400 175.560 175.900 0.099 0.000 1.222 95 Y CA -1.713 56.453 58.100 0.111 0.000 1.061 95 Y CB 0.895 39.432 38.460 0.128 0.000 1.314 95 Y HN 0.844 nan 8.280 nan 0.000 0.453 96 A N 1.617 124.602 122.820 0.275 0.000 2.276 96 A HA 0.470 4.788 4.320 -0.003 0.000 0.300 96 A C -0.492 177.331 177.584 0.398 0.000 1.235 96 A CA -0.420 51.726 52.037 0.182 0.000 0.867 96 A CB 0.315 19.268 19.000 -0.077 0.000 1.137 96 A HN 0.703 nan 8.150 nan 0.000 0.527 97 E N 2.647 123.090 120.200 0.406 0.000 2.156 97 E HA 0.466 4.814 4.350 -0.003 0.000 0.279 97 E C -1.619 175.301 176.600 0.532 0.000 0.965 97 E CA -0.640 56.060 56.400 0.499 0.000 0.789 97 E CB 0.971 30.874 29.700 0.337 0.000 1.098 97 E HN 0.538 nan 8.360 nan 0.000 0.397 98 L N 5.977 127.443 121.223 0.405 0.000 2.319 98 L HA 0.418 4.756 4.340 -0.003 0.000 0.281 98 L C -1.653 175.292 176.870 0.124 0.000 1.005 98 L CA -0.693 54.252 54.840 0.175 0.000 0.828 98 L CB 1.539 43.622 42.059 0.039 0.000 1.227 98 L HN 0.364 nan 8.230 nan 0.000 0.415 99 V N 5.578 125.543 119.914 0.085 0.000 2.495 99 V HA 0.553 4.671 4.120 -0.003 0.000 0.298 99 V C -0.449 175.657 176.094 0.020 0.000 1.031 99 V CA -0.787 61.563 62.300 0.084 0.000 0.871 99 V CB 1.967 33.882 31.823 0.154 0.000 0.988 99 V HN 0.461 nan 8.190 nan 0.000 0.432 100 V N 4.282 124.204 119.914 0.014 0.000 2.347 100 V HA 0.434 4.552 4.120 -0.003 0.000 0.280 100 V C -0.131 175.966 176.094 0.005 0.000 1.021 100 V CA -0.483 61.812 62.300 -0.008 0.000 0.847 100 V CB 1.261 33.073 31.823 -0.018 0.000 0.990 100 V HN 0.958 nan 8.190 nan 0.000 0.444 101 E N 3.492 123.693 120.200 0.002 0.000 2.141 101 E HA 0.501 4.849 4.350 -0.003 0.000 0.259 101 E C 0.812 177.412 176.600 -0.000 0.000 0.883 101 E CA -0.406 56.000 56.400 0.009 0.000 0.744 101 E CB 1.651 31.364 29.700 0.022 0.000 1.150 101 E HN 0.952 nan 8.360 nan 0.000 0.420 102 G N 2.673 111.472 108.800 -0.001 0.000 2.356 102 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.296 102 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.296 102 G C 0.925 175.818 174.900 -0.011 0.000 1.022 102 G CA 0.697 45.794 45.100 -0.005 0.000 0.961 102 G HN 1.128 nan 8.290 nan 0.000 0.510 103 G N -3.372 105.419 108.800 -0.015 0.000 2.179 103 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.260 103 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.260 103 G C 0.342 175.225 174.900 -0.029 0.000 0.977 103 G CA 0.505 45.591 45.100 -0.022 0.000 0.641 103 G HN 1.670 nan 8.290 nan 0.000 0.533 104 V N 1.222 121.119 119.914 -0.027 0.000 2.398 104 V HA 0.458 4.576 4.120 -0.003 0.000 0.286 104 V C 0.477 176.542 176.094 -0.048 0.000 1.026 104 V CA -0.770 61.508 62.300 -0.036 0.000 0.868 104 V CB 1.662 33.470 31.823 -0.026 0.000 0.982 104 V HN 0.281 nan 8.190 nan 0.000 0.443 105 K N 5.112 125.468 120.400 -0.074 0.000 2.258 105 K HA 0.538 4.856 4.320 -0.003 0.000 0.284 105 K C -0.509 176.012 176.600 -0.132 0.000 1.051 105 K CA -0.710 55.514 56.287 -0.104 0.000 0.923 105 K CB 0.972 33.386 32.500 -0.143 0.000 1.046 105 K HN 0.444 nan 8.250 nan 0.000 0.474 106 R N 3.036 123.452 120.500 -0.140 0.000 2.445 106 R HA 0.391 4.729 4.340 -0.003 0.000 0.308 106 R C -0.300 175.804 176.300 -0.326 0.000 0.961 106 R CA -0.705 55.240 56.100 -0.259 0.000 0.862 106 R CB 1.548 31.755 30.300 -0.156 0.000 1.144 106 R HN 0.588 nan 8.270 nan 0.000 0.447 107 R N 2.548 122.769 120.500 -0.465 0.000 2.480 107 R HA 0.557 4.895 4.340 -0.003 0.000 0.306 107 R C -0.780 175.387 176.300 -0.221 0.000 0.958 107 R CA -0.409 55.592 56.100 -0.165 0.000 0.861 107 R CB 1.499 31.782 30.300 -0.027 0.000 1.171 107 R HN 0.385 nan 8.270 nan 0.000 0.445 108 F N 0.454 120.649 119.950 0.408 0.000 2.599 108 F HA 0.314 4.839 4.527 -0.003 0.000 0.311 108 F C 0.238 175.991 175.800 -0.080 0.000 1.076 108 F CA -1.159 56.947 58.000 0.177 0.000 0.937 108 F CB 1.854 40.841 39.000 -0.023 0.000 1.282 108 F HN 0.327 nan 8.300 nan 0.000 0.460 109 N N 1.556 120.018 118.700 -0.396 0.000 2.462 109 N HA 0.299 5.037 4.740 -0.003 0.000 0.242 109 N C -1.187 174.083 175.510 -0.400 0.000 1.010 109 N CA 0.159 52.709 53.050 -0.834 0.000 0.939 109 N CB 0.914 38.724 38.487 -1.129 0.000 1.127 109 N HN 0.631 nan 8.380 nan 0.000 0.509 110 T N 0.994 115.308 114.554 -0.400 0.000 2.942 110 T HA 0.631 4.979 4.350 -0.003 0.000 0.289 110 T C -0.424 174.040 174.700 -0.392 0.000 1.044 110 T CA -0.684 61.145 62.100 -0.450 0.000 1.023 110 T CB 1.253 69.759 68.868 -0.603 0.000 1.123 110 T HN 0.537 nan 8.240 nan 0.000 0.512 111 S N 0.795 116.380 115.700 -0.192 0.000 2.540 111 S HA 0.802 5.270 4.470 -0.003 0.000 0.275 111 S C -0.907 173.741 174.600 0.080 0.000 1.123 111 S CA -1.018 57.185 58.200 0.006 0.000 0.907 111 S CB 0.860 64.115 63.200 0.091 0.000 1.081 111 S HN 0.865 nan 8.310 nan 0.000 0.476 112 I N -0.465 120.206 120.570 0.169 0.000 2.785 112 I HA 0.684 4.852 4.170 -0.003 0.000 0.302 112 I C -1.449 174.700 176.117 0.053 0.000 1.069 112 I CA -1.540 59.831 61.300 0.118 0.000 1.045 112 I CB 1.752 39.882 38.000 0.217 0.000 1.236 112 I HN 0.588 nan 8.210 nan 0.000 0.429 113 L N 4.854 126.048 121.223 -0.048 0.000 2.296 113 L HA 0.646 4.984 4.340 -0.003 0.000 0.286 113 L C -0.745 176.033 176.870 -0.153 0.000 1.023 113 L CA -0.937 53.882 54.840 -0.035 0.000 0.812 113 L CB 1.879 43.911 42.059 -0.046 0.000 1.223 113 L HN 0.416 nan 8.230 nan 0.000 0.421 114 V N 1.768 121.495 119.914 -0.311 0.000 2.540 114 V HA 0.278 4.396 4.120 -0.003 0.000 0.302 114 V C -0.411 175.531 176.094 -0.253 0.000 1.035 114 V CA -0.888 61.131 62.300 -0.469 0.000 0.873 114 V CB 1.963 33.031 31.823 -1.258 0.000 0.992 114 V HN 0.801 nan 8.190 nan 0.000 0.428 115 D N 3.740 124.074 120.400 -0.111 0.000 2.447 115 D HA 0.131 4.768 4.640 -0.003 0.000 0.265 115 D C 0.970 177.258 176.300 -0.020 0.000 1.250 115 D CA -0.742 53.255 54.000 -0.006 0.000 1.046 115 D CB 0.615 41.419 40.800 0.006 0.000 1.095 115 D HN 0.595 nan 8.370 nan 0.000 0.555 116 K N -0.995 119.422 120.400 0.030 0.000 2.574 116 K HA 0.026 4.344 4.320 -0.003 0.000 0.193 116 K C 0.505 177.120 176.600 0.025 0.000 1.035 116 K CA 0.355 56.660 56.287 0.029 0.000 0.982 116 K CB -0.167 32.357 32.500 0.040 0.000 0.795 116 K HN 0.130 nan 8.250 nan 0.000 0.491 117 S N 0.253 115.965 115.700 0.020 0.000 2.539 117 S HA 0.203 4.671 4.470 -0.003 0.000 0.221 117 S C 0.904 175.534 174.600 0.050 0.000 0.987 117 S CA 0.109 58.329 58.200 0.032 0.000 0.929 117 S CB 0.872 64.088 63.200 0.027 0.000 0.832 117 S HN 0.690 nan 8.310 nan 0.000 0.492 118 G N 2.237 111.060 108.800 0.039 0.000 2.147 118 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.244 118 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.244 118 G C -0.244 174.749 174.900 0.154 0.000 1.005 118 G CA -0.004 45.155 45.100 0.097 0.000 0.713 118 G HN 0.459 nan 8.290 nan 0.000 0.515 119 K N -0.151 120.285 120.400 0.061 0.000 2.182 119 K HA 0.599 4.917 4.320 -0.003 0.000 0.262 119 K C 0.571 177.186 176.600 0.025 0.000 0.957 119 K CA -0.986 55.341 56.287 0.068 0.000 0.842 119 K CB 1.787 34.307 32.500 0.034 0.000 1.099 119 K HN 0.202 nan 8.250 nan 0.000 0.438 120 I N 3.335 123.945 120.570 0.067 0.000 2.517 120 I HA -0.079 4.089 4.170 -0.003 0.000 0.285 120 I C 1.173 177.262 176.117 -0.047 0.000 1.106 120 I CA 0.001 61.313 61.300 0.019 0.000 1.402 120 I CB 0.530 38.575 38.000 0.075 0.000 1.399 120 I HN 0.494 nan 8.210 nan 0.000 0.535 121 V N 2.643 122.489 119.914 -0.114 0.000 3.477 121 V HA 0.634 4.752 4.120 -0.003 0.000 0.297 121 V C 0.479 176.342 176.094 -0.385 0.000 1.433 121 V CA 0.119 62.334 62.300 -0.141 0.000 1.052 121 V CB 0.043 31.822 31.823 -0.074 0.000 0.895 121 V HN 0.840 nan 8.190 nan 0.000 0.438 122 G N 0.048 108.513 108.800 -0.558 0.000 2.556 122 G HA2 0.508 4.466 3.960 -0.003 0.000 0.294 122 G HA3 0.508 4.466 3.960 -0.003 0.000 0.294 122 G C -1.888 172.638 174.900 -0.624 0.000 1.516 122 G CA -0.673 43.642 45.100 -1.308 0.000 0.824 122 G HN 0.303 nan 8.290 nan 0.000 0.535 123 K N -0.287 119.877 120.400 -0.393 0.000 2.435 123 K HA 0.758 5.076 4.320 -0.003 0.000 0.251 123 K C -2.042 174.650 176.600 0.152 0.000 0.954 123 K CA -1.045 55.214 56.287 -0.047 0.000 0.820 123 K CB 2.627 35.112 32.500 -0.025 0.000 1.292 123 K HN 0.641 nan 8.250 nan 0.000 0.436 124 Y N 1.408 121.690 120.300 -0.031 0.000 2.534 124 Y HA 0.497 5.045 4.550 -0.004 0.000 0.345 124 Y C -1.714 174.102 175.900 -0.139 0.000 1.031 124 Y CA -0.801 57.275 58.100 -0.040 0.000 1.022 124 Y CB 1.871 40.349 38.460 0.029 0.000 1.292 124 Y HN 0.590 nan 8.280 nan 0.000 0.459 125 R N 4.068 123.815 120.500 -1.255 0.000 2.476 125 R HA 0.319 4.657 4.340 -0.003 0.000 0.305 125 R C -1.115 174.461 176.300 -1.208 0.000 0.965 125 R CA -1.175 54.329 56.100 -0.994 0.000 0.867 125 R CB 1.873 31.671 30.300 -0.837 0.000 1.176 125 R HN 0.633 nan 8.270 nan 0.000 0.447 126 K N 3.232 123.224 120.400 -0.680 0.000 2.441 126 K HA -0.101 4.217 4.320 -0.003 0.000 0.273 126 K C 0.523 177.015 176.600 -0.181 0.000 1.090 126 K CA 0.496 56.638 56.287 -0.242 0.000 1.158 126 K CB 0.388 32.846 32.500 -0.069 0.000 0.847 126 K HN 0.601 nan 8.250 nan 0.000 0.483 127 I N 2.975 123.496 120.570 -0.082 0.000 2.731 127 I HA -0.079 4.089 4.170 -0.003 0.000 0.260 127 I C 0.153 176.096 176.117 -0.290 0.000 1.138 127 I CA 0.166 61.322 61.300 -0.240 0.000 1.461 127 I CB 0.059 37.816 38.000 -0.406 0.000 1.128 127 I HN 0.593 nan 8.210 nan 0.000 0.438 128 H N 2.163 121.262 119.070 0.049 0.000 2.741 128 H HA 0.426 4.980 4.556 -0.004 0.000 0.282 128 H C -0.636 174.745 175.328 0.088 0.000 1.122 128 H CA -0.242 55.766 56.048 -0.066 0.000 1.293 128 H CB 0.388 29.989 29.762 -0.268 0.000 1.415 128 H HN 0.047 nan 8.280 nan 0.000 0.472 129 L N 6.327 127.645 121.223 0.159 0.000 2.265 129 L HA 0.359 4.697 4.340 -0.003 0.000 0.288 129 L C -1.998 175.013 176.870 0.235 0.000 1.058 129 L CA -1.925 53.042 54.840 0.212 0.000 0.809 129 L CB 0.973 43.140 42.059 0.180 0.000 1.179 129 L HN 0.460 nan 8.230 nan 0.000 0.429 130 P HA 0.527 nan 4.420 nan 0.000 0.284 130 P C 0.155 177.577 177.300 0.203 0.000 1.292 130 P CA 0.085 63.316 63.100 0.218 0.000 0.800 130 P CB 1.821 33.615 31.700 0.156 0.000 1.188 131 G N -0.128 108.742 108.800 0.116 0.000 2.508 131 G HA2 -0.076 3.882 3.960 -0.003 0.000 0.220 131 G HA3 -0.076 3.882 3.960 -0.003 0.000 0.220 131 G C -0.825 174.204 174.900 0.215 0.000 1.287 131 G CA 0.172 45.381 45.100 0.183 0.000 0.916 131 G HN 1.097 nan 8.290 nan 0.000 0.574 132 H N -1.653 117.489 119.070 0.119 0.000 2.864 132 H HA 0.882 5.437 4.556 -0.002 0.000 0.354 132 H C 0.857 176.218 175.328 0.056 0.000 1.208 132 H CA -0.647 55.448 56.048 0.079 0.000 1.191 132 H CB 1.620 31.420 29.762 0.063 0.000 1.889 132 H HN 0.408 nan 8.280 nan 0.000 0.574 133 K N -0.234 120.238 120.400 0.120 0.000 2.244 133 K HA 0.179 4.497 4.320 -0.003 0.000 0.200 133 K C -0.226 176.432 176.600 0.097 0.000 1.052 133 K CA 0.625 56.936 56.287 0.041 0.000 0.980 133 K CB 0.454 32.993 32.500 0.064 0.000 0.838 133 K HN 0.718 nan 8.250 nan 0.000 0.481 134 E N -0.239 120.104 120.200 0.239 0.000 2.249 134 E HA 0.120 4.468 4.350 -0.003 0.000 0.263 134 E C -1.135 175.698 176.600 0.388 0.000 0.950 134 E CA -0.965 55.598 56.400 0.271 0.000 0.827 134 E CB 1.165 30.979 29.700 0.190 0.000 1.220 134 E HN -0.078 nan 8.360 nan 0.000 0.411 135 Y N 1.785 122.212 120.300 0.211 0.000 2.632 135 Y HA -0.037 4.511 4.550 -0.003 0.000 0.329 135 Y C -0.435 175.489 175.900 0.040 0.000 1.174 135 Y CA 0.371 58.539 58.100 0.114 0.000 1.469 135 Y CB 0.393 38.710 38.460 -0.238 0.000 1.242 135 Y HN 0.339 nan 8.280 nan 0.000 0.540 136 E N 5.653 125.458 120.200 -0.658 0.000 2.186 136 E HA 0.407 4.755 4.350 -0.003 0.000 0.255 136 E C 0.332 176.391 176.600 -0.902 0.000 0.881 136 E CA -0.174 55.853 56.400 -0.621 0.000 0.752 136 E CB 1.467 30.889 29.700 -0.463 0.000 1.176 136 E HN 0.878 nan 8.360 nan 0.000 0.421 137 A N 3.177 125.509 122.820 -0.814 0.000 1.986 137 A HA -0.262 4.056 4.320 -0.003 0.000 0.220 137 A C 1.882 179.346 177.584 -0.200 0.000 1.171 137 A CA 1.668 53.417 52.037 -0.480 0.000 0.640 137 A CB -0.777 18.154 19.000 -0.115 0.000 0.811 137 A HN 0.790 nan 8.150 nan 0.000 0.451 138 Y N -0.013 120.152 120.300 -0.226 0.000 2.439 138 Y HA 0.166 4.716 4.550 -0.001 0.000 0.292 138 Y C 0.822 176.641 175.900 -0.135 0.000 1.130 138 Y CA 0.009 58.025 58.100 -0.140 0.000 1.254 138 Y CB -0.352 38.032 38.460 -0.127 0.000 1.000 138 Y HN 0.160 nan 8.280 nan 0.000 0.554 139 R N 3.276 123.187 120.500 -0.982 0.000 2.442 139 R HA 0.104 4.442 4.340 -0.003 0.000 0.291 139 R C -1.591 174.485 176.300 -0.373 0.000 1.069 139 R CA -1.120 54.474 56.100 -0.844 0.000 1.022 139 R CB 0.070 29.849 30.300 -0.869 0.000 0.976 139 R HN 0.204 nan 8.270 nan 0.000 0.443 140 P HA -0.130 nan 4.420 nan 0.000 0.221 140 P C -0.377 176.997 177.300 0.123 0.000 1.150 140 P CA 1.233 64.318 63.100 -0.025 0.000 0.800 140 P CB 0.116 31.862 31.700 0.076 0.000 0.787 141 F N -2.476 117.502 119.950 0.047 0.000 2.628 141 F HA 0.547 5.073 4.527 -0.002 0.000 0.309 141 F C -0.352 175.495 175.800 0.077 0.000 1.108 141 F CA -1.456 56.581 58.000 0.063 0.000 0.971 141 F CB 0.534 39.560 39.000 0.042 0.000 1.279 141 F HN -0.367 nan 8.300 nan 0.000 0.441 142 Q N 1.138 121.106 119.800 0.279 0.000 2.222 142 Q HA 0.286 4.624 4.340 -0.003 0.000 0.211 142 Q C -1.113 175.130 176.000 0.404 0.000 1.013 142 Q CA -0.462 55.546 55.803 0.342 0.000 0.993 142 Q CB 1.153 30.119 28.738 0.380 0.000 1.151 142 Q HN 1.005 nan 8.270 nan 0.000 0.544 143 H N -0.349 118.869 119.070 0.246 0.000 2.661 143 H HA 0.294 4.848 4.556 -0.003 0.000 0.243 143 H C -0.848 174.314 175.328 -0.277 0.000 1.410 143 H CA 0.006 56.122 56.048 0.112 0.000 1.509 143 H CB -0.484 29.426 29.762 0.247 0.000 1.761 143 H HN 0.336 nan 8.280 nan 0.000 0.576 144 L N 2.812 123.829 121.223 -0.344 0.000 2.968 144 L HA 0.185 4.523 4.340 -0.003 0.000 0.235 144 L C 1.488 178.030 176.870 -0.547 0.000 1.323 144 L CA 0.130 54.632 54.840 -0.564 0.000 1.159 144 L CB 0.057 41.709 42.059 -0.679 0.000 1.523 144 L HN 0.618 nan 8.230 nan 0.000 0.468 145 E N 0.514 120.602 120.200 -0.187 0.000 2.110 145 E HA -0.220 4.128 4.350 -0.003 0.000 0.193 145 E C 1.571 178.195 176.600 0.040 0.000 0.988 145 E CA 1.087 57.514 56.400 0.045 0.000 0.804 145 E CB 0.104 30.012 29.700 0.347 0.000 0.745 145 E HN 0.498 nan 8.360 nan 0.000 0.458 146 K N 0.389 120.779 120.400 -0.017 0.000 2.360 146 K HA -0.122 4.196 4.320 -0.003 0.000 0.201 146 K C 2.148 178.701 176.600 -0.078 0.000 1.046 146 K CA 0.636 56.924 56.287 0.000 0.000 0.945 146 K CB 0.017 32.524 32.500 0.012 0.000 0.750 146 K HN -0.012 nan 8.250 nan 0.000 0.464 147 R N -0.170 120.178 120.500 -0.254 0.000 2.146 147 R HA 0.004 4.342 4.340 -0.003 0.000 0.206 147 R C 1.223 177.420 176.300 -0.172 0.000 1.049 147 R CA 0.613 56.554 56.100 -0.266 0.000 1.029 147 R CB 0.208 30.250 30.300 -0.430 0.000 0.949 147 R HN 0.257 nan 8.270 nan 0.000 0.471 148 Y N -0.928 119.235 120.300 -0.229 0.000 2.482 148 Y HA 0.228 4.776 4.550 -0.003 0.000 0.270 148 Y C -0.150 175.404 175.900 -0.576 0.000 1.152 148 Y CA -0.557 57.287 58.100 -0.427 0.000 1.292 148 Y CB 0.504 38.606 38.460 -0.597 0.000 1.070 148 Y HN -0.115 nan 8.280 nan 0.000 0.528 149 F N -0.137 119.905 119.950 0.153 0.000 2.588 149 F HA 0.357 4.882 4.527 -0.004 0.000 0.310 149 F C -0.359 175.443 175.800 0.003 0.000 1.082 149 F CA -1.398 56.654 58.000 0.087 0.000 0.929 149 F CB 1.694 40.760 39.000 0.110 0.000 1.254 149 F HN -0.259 nan 8.300 nan 0.000 0.455 150 E N 2.301 122.582 120.200 0.135 0.000 2.231 150 E HA 0.352 4.700 4.350 -0.003 0.000 0.277 150 E C -2.530 174.184 176.600 0.190 0.000 0.999 150 E CA -2.073 54.359 56.400 0.054 0.000 0.827 150 E CB 1.319 30.935 29.700 -0.140 0.000 1.101 150 E HN 0.156 nan 8.360 nan 0.000 0.393 151 P HA -0.020 nan 4.420 nan 0.000 0.266 151 P C -0.102 177.254 177.300 0.094 0.000 1.195 151 P CA 0.078 63.217 63.100 0.064 0.000 0.768 151 P CB 0.479 32.171 31.700 -0.014 0.000 0.838 152 G N 2.396 111.154 108.800 -0.070 0.000 2.464 152 G HA2 0.033 3.991 3.960 -0.003 0.000 0.231 152 G HA3 0.033 3.991 3.960 -0.003 0.000 0.231 152 G C 0.330 175.080 174.900 -0.250 0.000 1.267 152 G CA -0.233 44.701 45.100 -0.276 0.000 0.863 152 G HN 0.614 nan 8.290 nan 0.000 0.559 153 D N 0.566 120.765 120.400 -0.334 0.000 2.479 153 D HA 0.018 4.656 4.640 -0.003 0.000 0.218 153 D C 1.385 177.555 176.300 -0.218 0.000 1.177 153 D CA -0.127 53.751 54.000 -0.204 0.000 0.830 153 D CB -0.015 40.727 40.800 -0.098 0.000 1.014 153 D HN 0.363 nan 8.370 nan 0.000 0.503 154 L N -0.164 120.892 121.223 -0.279 0.000 2.693 154 L HA 0.411 4.749 4.340 -0.003 0.000 0.235 154 L C 1.334 178.119 176.870 -0.141 0.000 1.127 154 L CA 0.116 54.851 54.840 -0.175 0.000 0.914 154 L CB 0.084 42.055 42.059 -0.147 0.000 1.193 154 L HN 0.245 nan 8.230 nan 0.000 0.502 155 G N 0.957 109.609 108.800 -0.247 0.000 2.601 155 G HA2 -0.313 3.644 3.960 -0.003 0.000 0.252 155 G HA3 -0.313 3.644 3.960 -0.003 0.000 0.252 155 G C -0.431 174.266 174.900 -0.339 0.000 1.294 155 G CA -0.307 44.604 45.100 -0.315 0.000 0.912 155 G HN 0.105 nan 8.290 nan 0.000 0.574 156 F N 2.767 122.773 119.950 0.094 0.000 2.334 156 F HA 0.427 4.952 4.527 -0.004 0.000 0.343 156 F C -1.298 174.475 175.800 -0.046 0.000 1.136 156 F CA -1.245 56.775 58.000 0.032 0.000 1.237 156 F CB 1.475 40.466 39.000 -0.015 0.000 1.525 156 F HN 0.301 nan 8.300 nan 0.000 0.528 157 P HA 0.242 nan 4.420 nan 0.000 0.274 157 P C -0.666 176.489 177.300 -0.241 0.000 1.246 157 P CA -0.213 62.779 63.100 -0.181 0.000 0.795 157 P CB 2.437 33.915 31.700 -0.370 0.000 1.006 158 V N 1.782 121.475 119.914 -0.368 0.000 2.531 158 V HA 0.339 4.457 4.120 -0.003 0.000 0.301 158 V C -0.673 175.219 176.094 -0.338 0.000 1.034 158 V CA -0.403 61.764 62.300 -0.222 0.000 0.865 158 V CB 1.061 32.826 31.823 -0.097 0.000 0.995 158 V HN 0.433 nan 8.190 nan 0.000 0.424 159 Y N 1.089 121.378 120.300 -0.019 0.000 2.549 159 Y HA 0.548 5.096 4.550 -0.004 0.000 0.339 159 Y C 0.144 176.021 175.900 -0.038 0.000 1.053 159 Y CA -1.196 56.892 58.100 -0.020 0.000 1.105 159 Y CB 1.229 39.681 38.460 -0.014 0.000 1.258 159 Y HN 0.498 nan 8.280 nan 0.000 0.478 160 D N 1.562 122.050 120.400 0.146 0.000 2.316 160 D HA 0.319 4.957 4.640 -0.003 0.000 0.245 160 D C -0.984 175.340 176.300 0.040 0.000 1.171 160 D CA 0.098 54.133 54.000 0.057 0.000 0.856 160 D CB 1.361 42.187 40.800 0.043 0.000 1.090 160 D HN 0.162 nan 8.370 nan 0.000 0.476 161 V N 4.532 124.436 119.914 -0.017 0.000 2.304 161 V HA 0.158 4.276 4.120 -0.003 0.000 0.278 161 V C 0.453 176.518 176.094 -0.048 0.000 1.018 161 V CA -0.665 61.607 62.300 -0.046 0.000 0.814 161 V CB 0.939 32.677 31.823 -0.141 0.000 1.021 161 V HN 0.578 nan 8.190 nan 0.000 0.440 162 D N 4.147 124.538 120.400 -0.015 0.000 3.996 162 D HA -0.306 4.332 4.640 -0.003 0.000 0.140 162 D C 1.404 177.692 176.300 -0.020 0.000 0.829 162 D CA 1.967 55.961 54.000 -0.011 0.000 1.111 162 D CB -0.612 40.185 40.800 -0.005 0.000 0.516 162 D HN 0.723 nan 8.370 nan 0.000 0.517 163 A N 0.700 123.501 122.820 -0.030 0.000 2.345 163 A HA 0.568 4.886 4.320 -0.003 0.000 0.225 163 A C 0.633 178.192 177.584 -0.043 0.000 1.243 163 A CA 1.332 53.351 52.037 -0.030 0.000 0.875 163 A CB 0.028 19.012 19.000 -0.027 0.000 0.929 163 A HN 0.644 nan 8.150 nan 0.000 0.502 164 A N 0.048 122.827 122.820 -0.067 0.000 2.356 164 A HA 0.665 4.983 4.320 -0.003 0.000 0.323 164 A C -0.413 177.132 177.584 -0.065 0.000 1.119 164 A CA -0.714 51.275 52.037 -0.080 0.000 0.790 164 A CB 0.797 19.712 19.000 -0.142 0.000 1.273 164 A HN 0.259 nan 8.150 nan 0.000 0.452 165 K N 1.682 122.057 120.400 -0.042 0.000 2.264 165 K HA 0.521 4.839 4.320 -0.003 0.000 0.277 165 K C -0.976 175.602 176.600 -0.036 0.000 1.067 165 K CA 0.329 56.602 56.287 -0.023 0.000 0.900 165 K CB 1.065 33.560 32.500 -0.008 0.000 1.124 165 K HN 0.698 nan 8.250 nan 0.000 0.469 166 M N 1.482 121.059 119.600 -0.038 0.000 2.465 166 M HA 0.416 4.894 4.480 -0.003 0.000 0.316 166 M C 0.136 176.439 176.300 0.005 0.000 1.121 166 M CA -0.850 54.414 55.300 -0.060 0.000 0.934 166 M CB 2.317 34.811 32.600 -0.178 0.000 1.692 166 M HN 0.683 nan 8.290 nan 0.000 0.444 167 G N 2.555 111.342 108.800 -0.022 0.000 2.481 167 G HA2 0.846 4.804 3.960 -0.003 0.000 0.315 167 G HA3 0.846 4.804 3.960 -0.003 0.000 0.315 167 G C -1.227 173.626 174.900 -0.077 0.000 1.231 167 G CA -0.719 44.364 45.100 -0.027 0.000 0.968 167 G HN 0.623 nan 8.290 nan 0.000 0.482 168 M N 0.863 120.387 119.600 -0.127 0.000 2.456 168 M HA 0.587 5.065 4.480 -0.003 0.000 0.324 168 M C -1.022 175.008 176.300 -0.450 0.000 1.124 168 M CA -0.699 54.457 55.300 -0.239 0.000 0.959 168 M CB 2.283 34.831 32.600 -0.087 0.000 1.692 168 M HN 0.595 nan 8.290 nan 0.000 0.444 169 F N 0.945 120.718 119.950 -0.295 0.000 2.603 169 F HA 0.884 5.409 4.527 -0.003 0.000 0.317 169 F C -1.680 174.171 175.800 0.086 0.000 1.066 169 F CA -1.308 56.556 58.000 -0.227 0.000 0.941 169 F CB 1.090 39.923 39.000 -0.279 0.000 1.291 169 F HN 0.428 nan 8.300 nan 0.000 0.472 170 I N 3.064 123.955 120.570 0.536 0.000 2.439 170 I HA 0.557 4.725 4.170 -0.003 0.000 0.285 170 I C 0.654 177.092 176.117 0.534 0.000 1.021 170 I CA -0.546 61.006 61.300 0.420 0.000 1.091 170 I CB 1.356 39.556 38.000 0.334 0.000 1.242 170 I HN 1.191 nan 8.210 nan 0.000 0.439 171 A N 6.117 129.270 122.820 0.555 0.000 5.213 171 A HA -0.382 3.935 4.320 -0.003 0.000 0.347 171 A C 1.951 179.784 177.584 0.414 0.000 1.682 171 A CA 2.269 54.604 52.037 0.497 0.000 0.701 171 A CB -1.436 17.786 19.000 0.371 0.000 1.474 171 A HN 0.891 nan 8.150 nan 0.000 0.405 172 N N -0.043 118.872 118.700 0.358 0.000 2.184 172 N HA -0.249 4.489 4.740 -0.003 0.000 0.190 172 N C 1.171 176.943 175.510 0.437 0.000 1.011 172 N CA 2.150 55.409 53.050 0.348 0.000 0.867 172 N CB -0.537 38.180 38.487 0.383 0.000 0.993 172 N HN 0.627 nan 8.380 nan 0.000 0.433 173 D N 0.696 121.390 120.400 0.489 0.000 2.190 173 D HA -0.208 4.430 4.640 -0.003 0.000 0.200 173 D C 1.962 178.424 176.300 0.271 0.000 0.992 173 D CA 0.834 55.138 54.000 0.506 0.000 0.854 173 D CB -0.286 40.857 40.800 0.571 0.000 0.936 173 D HN 0.652 nan 8.370 nan 0.000 0.462 174 R N 0.869 121.408 120.500 0.065 0.000 2.241 174 R HA -0.021 4.317 4.340 -0.003 0.000 0.224 174 R C 1.527 177.892 176.300 0.109 0.000 1.101 174 R CA 0.789 56.828 56.100 -0.101 0.000 0.995 174 R CB -0.247 29.781 30.300 -0.454 0.000 0.870 174 R HN 0.129 nan 8.270 nan 0.000 0.463 175 R N -0.371 120.120 120.500 -0.014 0.000 2.297 175 R HA 0.084 4.422 4.340 -0.003 0.000 0.197 175 R C -0.499 175.513 176.300 -0.480 0.000 0.943 175 R CA 0.227 56.153 56.100 -0.289 0.000 1.038 175 R CB 0.187 30.239 30.300 -0.414 0.000 0.957 175 R HN 0.153 nan 8.270 nan 0.000 0.484 176 W N 2.246 123.452 121.300 -0.157 0.000 2.329 176 W HA 0.297 4.955 4.660 -0.004 0.000 0.312 176 W C -1.599 174.864 176.519 -0.094 0.000 1.054 176 W CA -2.481 54.728 57.345 -0.227 0.000 1.245 176 W CB 1.093 30.210 29.460 -0.570 0.000 1.255 176 W HN -0.157 nan 8.180 nan 0.000 0.436 177 P HA -0.211 nan 4.420 nan 0.000 0.219 177 P C 0.703 178.012 177.300 0.015 0.000 1.146 177 P CA 1.664 64.746 63.100 -0.029 0.000 0.808 177 P CB 0.554 32.167 31.700 -0.144 0.000 0.779 178 E N 0.513 120.738 120.200 0.041 0.000 2.110 178 E HA -0.104 4.244 4.350 -0.003 0.000 0.193 178 E C 2.333 178.799 176.600 -0.224 0.000 0.988 178 E CA 1.517 57.905 56.400 -0.021 0.000 0.804 178 E CB -0.977 28.775 29.700 0.087 0.000 0.745 178 E HN 0.222 nan 8.360 nan 0.000 0.458 179 A N 0.167 122.790 122.820 -0.328 0.000 1.858 179 A HA -0.168 4.149 4.320 -0.003 0.000 0.216 179 A C 1.829 179.102 177.584 -0.519 0.000 1.190 179 A CA 1.346 52.810 52.037 -0.956 0.000 0.617 179 A CB -1.069 17.606 19.000 -0.542 0.000 0.827 179 A HN 0.359 nan 8.150 nan 0.000 0.443 180 W N -0.541 120.575 121.300 -0.306 0.000 2.355 180 W HA -0.104 4.554 4.660 -0.004 0.000 0.309 180 W C 2.483 178.913 176.519 -0.149 0.000 1.206 180 W CA 1.686 58.917 57.345 -0.189 0.000 1.284 180 W CB -0.322 29.036 29.460 -0.170 0.000 1.145 180 W HN 0.269 nan 8.180 nan 0.000 0.502 181 R N 0.605 121.146 120.500 0.068 0.000 2.081 181 R HA -0.133 4.205 4.340 -0.003 0.000 0.235 181 R C 1.878 178.181 176.300 0.004 0.000 1.131 181 R CA 1.795 57.894 56.100 -0.001 0.000 0.960 181 R CB -1.154 29.081 30.300 -0.109 0.000 0.856 181 R HN 0.099 nan 8.270 nan 0.000 0.436 182 V N 0.585 120.471 119.914 -0.047 0.000 2.343 182 V HA -0.275 3.843 4.120 -0.003 0.000 0.247 182 V C 2.299 178.421 176.094 0.048 0.000 1.051 182 V CA 2.234 64.544 62.300 0.016 0.000 1.036 182 V CB -0.422 31.441 31.823 0.067 0.000 0.654 182 V HN 0.355 nan 8.190 nan 0.000 0.451 183 M N 0.004 119.611 119.600 0.011 0.000 2.319 183 M HA -0.018 4.460 4.480 -0.003 0.000 0.265 183 M C 2.228 178.571 176.300 0.072 0.000 1.068 183 M CA 1.695 57.009 55.300 0.024 0.000 1.118 183 M CB -0.717 31.861 32.600 -0.037 0.000 1.395 183 M HN 0.482 nan 8.290 nan 0.000 0.435 184 G N 0.618 109.497 108.800 0.131 0.000 2.402 184 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.216 184 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.216 184 G C 1.455 176.532 174.900 0.296 0.000 1.162 184 G CA 0.432 45.666 45.100 0.223 0.000 0.777 184 G HN 0.344 nan 8.290 nan 0.000 0.539 185 L N -0.346 121.054 121.223 0.296 0.000 2.362 185 L HA 0.080 4.418 4.340 -0.003 0.000 0.219 185 L C 2.652 179.611 176.870 0.150 0.000 1.134 185 L CA 0.511 55.518 54.840 0.278 0.000 0.807 185 L CB -0.033 42.115 42.059 0.148 0.000 0.927 185 L HN 0.122 nan 8.230 nan 0.000 0.447 186 R N -0.247 120.311 120.500 0.096 0.000 2.359 186 R HA 0.167 4.505 4.340 -0.003 0.000 0.231 186 R C 1.111 177.425 176.300 0.024 0.000 0.913 186 R CA 0.525 56.651 56.100 0.043 0.000 1.075 186 R CB 0.363 30.672 30.300 0.016 0.000 1.087 186 R HN 0.334 nan 8.270 nan 0.000 0.515 187 G N 0.950 109.770 108.800 0.034 0.000 2.147 187 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.244 187 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.244 187 G C 0.244 175.149 174.900 0.009 0.000 1.005 187 G CA 0.074 45.176 45.100 0.004 0.000 0.713 187 G HN 0.492 nan 8.290 nan 0.000 0.515 188 A N -0.424 122.409 122.820 0.022 0.000 2.546 188 A HA 0.544 4.862 4.320 -0.003 0.000 0.243 188 A C 1.093 178.709 177.584 0.053 0.000 1.063 188 A CA 1.273 53.325 52.037 0.026 0.000 0.757 188 A CB 0.208 19.223 19.000 0.024 0.000 0.991 188 A HN 0.589 nan 8.150 nan 0.000 0.503 189 E N 1.335 121.571 120.200 0.061 0.000 2.307 189 E HA 0.217 4.565 4.350 -0.003 0.000 0.195 189 E C -0.412 176.306 176.600 0.196 0.000 0.975 189 E CA 0.523 56.998 56.400 0.126 0.000 0.878 189 E CB 0.328 30.085 29.700 0.095 0.000 0.845 189 E HN 0.732 nan 8.360 nan 0.000 0.488 190 I N 1.570 122.201 120.570 0.101 0.000 2.569 190 I HA 0.348 4.516 4.170 -0.003 0.000 0.290 190 I C -0.930 175.217 176.117 0.049 0.000 1.088 190 I CA -0.619 60.745 61.300 0.106 0.000 1.047 190 I CB 2.324 40.309 38.000 -0.026 0.000 1.237 190 I HN -0.122 nan 8.210 nan 0.000 0.421 191 I N 6.145 126.768 120.570 0.088 0.000 2.410 191 I HA 0.477 4.645 4.170 -0.003 0.000 0.286 191 I C -0.437 175.728 176.117 0.081 0.000 1.009 191 I CA -0.478 60.816 61.300 -0.009 0.000 1.111 191 I CB 1.504 39.395 38.000 -0.183 0.000 1.262 191 I HN 0.693 nan 8.210 nan 0.000 0.443 192 C N 3.185 122.471 119.300 -0.022 0.000 3.236 192 C HA 1.076 5.534 4.460 -0.003 0.000 0.312 192 C C 0.052 174.595 174.990 -0.745 0.000 1.374 192 C CA -0.481 58.469 59.018 -0.113 0.000 1.455 192 C CB 1.127 28.871 27.740 0.007 0.000 1.834 192 C HN 1.017 nan 8.230 nan 0.000 0.460 193 G N -0.551 107.707 108.800 -0.905 0.000 2.320 193 G HA2 0.725 4.683 3.960 -0.003 0.000 0.296 193 G HA3 0.725 4.683 3.960 -0.003 0.000 0.296 193 G C -0.792 173.895 174.900 -0.356 0.000 1.306 193 G CA 0.187 44.695 45.100 -0.986 0.000 0.836 193 G HN 1.826 nan 8.290 nan 0.000 0.517 194 G N -1.801 106.942 108.800 -0.094 0.000 3.042 194 G HA2 0.990 4.948 3.960 -0.003 0.000 0.278 194 G HA3 0.990 4.948 3.960 -0.003 0.000 0.278 194 G C -1.305 173.779 174.900 0.306 0.000 1.371 194 G CA -0.282 44.887 45.100 0.116 0.000 1.009 194 G HN 1.868 nan 8.290 nan 0.000 0.523 195 Y N -2.312 118.058 120.300 0.116 0.000 2.620 195 Y HA 0.606 5.154 4.550 -0.003 0.000 0.331 195 Y C -1.380 174.492 175.900 -0.047 0.000 1.173 195 Y CA -1.570 56.576 58.100 0.077 0.000 1.076 195 Y CB 1.172 39.705 38.460 0.121 0.000 1.336 195 Y HN 0.358 nan 8.280 nan 0.000 0.459 196 N N 2.029 120.714 118.700 -0.024 0.000 2.623 196 N HA 0.314 5.052 4.740 -0.003 0.000 0.256 196 N C -1.510 173.864 175.510 -0.226 0.000 1.045 196 N CA -0.462 52.394 53.050 -0.323 0.000 0.863 196 N CB 2.037 39.977 38.487 -0.912 0.000 1.182 196 N HN 0.719 nan 8.380 nan 0.000 0.523 197 T N 2.382 116.928 114.554 -0.013 0.000 2.912 197 T HA 0.343 4.691 4.350 -0.003 0.000 0.326 197 T C -2.575 172.111 174.700 -0.023 0.000 1.080 197 T CA -1.296 60.810 62.100 0.010 0.000 1.000 197 T CB 1.790 70.689 68.868 0.051 0.000 1.008 197 T HN 0.105 nan 8.240 nan 0.000 0.473 198 P HA 0.106 nan 4.420 nan 0.000 0.268 198 P C 1.159 178.499 177.300 0.066 0.000 1.204 198 P CA -0.193 62.885 63.100 -0.037 0.000 0.768 198 P CB 0.429 32.111 31.700 -0.030 0.000 0.842 199 T N -1.331 113.269 114.554 0.076 0.000 3.160 199 T HA -0.043 4.305 4.350 -0.003 0.000 0.257 199 T C 0.420 175.253 174.700 0.222 0.000 1.147 199 T CA 0.719 62.889 62.100 0.117 0.000 1.064 199 T CB -0.755 68.162 68.868 0.082 0.000 0.949 199 T HN 0.440 nan 8.240 nan 0.000 0.526 200 H N 1.184 120.365 119.070 0.185 0.000 2.529 200 H HA 0.524 5.078 4.556 -0.004 0.000 0.348 200 H C -1.147 174.363 175.328 0.304 0.000 1.079 200 H CA -1.317 54.882 56.048 0.251 0.000 1.198 200 H CB 1.063 31.019 29.762 0.323 0.000 1.521 200 H HN 0.123 nan 8.280 nan 0.000 0.514 201 N N 6.106 124.587 118.700 -0.364 0.000 2.524 201 N HA 0.172 4.910 4.740 -0.003 0.000 0.261 201 N C -2.225 172.958 175.510 -0.545 0.000 0.998 201 N CA -1.922 50.933 53.050 -0.325 0.000 0.915 201 N CB 1.987 40.420 38.487 -0.091 0.000 1.187 201 N HN 0.417 nan 8.380 nan 0.000 0.507 202 P HA -0.134 nan 4.420 nan 0.000 0.216 202 P C -1.506 175.803 177.300 0.015 0.000 1.157 202 P CA 1.592 64.510 63.100 -0.303 0.000 0.880 202 P CB -0.408 31.028 31.700 -0.440 0.000 0.791 203 P HA -0.011 nan 4.420 nan 0.000 0.220 203 P C 0.255 177.523 177.300 -0.054 0.000 1.152 203 P CA 1.436 64.551 63.100 0.025 0.000 0.812 203 P CB 0.188 31.900 31.700 0.019 0.000 0.792 204 V N 2.505 122.361 119.914 -0.096 0.000 2.468 204 V HA 0.160 4.278 4.120 -0.003 0.000 0.256 204 V C -1.544 174.476 176.094 -0.124 0.000 0.998 204 V CA -0.986 61.212 62.300 -0.169 0.000 1.114 204 V CB 1.092 32.742 31.823 -0.287 0.000 1.378 204 V HN 0.035 nan 8.190 nan 0.000 0.573 205 P HA -0.174 nan 4.420 nan 0.000 0.226 205 P C 1.316 178.702 177.300 0.143 0.000 1.153 205 P CA 0.901 64.057 63.100 0.093 0.000 0.777 205 P CB 0.360 32.182 31.700 0.202 0.000 0.794 206 Q N -0.358 119.491 119.800 0.082 0.000 2.541 206 Q HA -0.141 4.197 4.340 -0.003 0.000 0.215 206 Q C 0.750 176.974 176.000 0.374 0.000 0.977 206 Q CA 1.159 57.079 55.803 0.195 0.000 0.934 206 Q CB -1.193 27.626 28.738 0.134 0.000 0.988 206 Q HN 0.550 nan 8.270 nan 0.000 0.521 207 H N -0.328 118.801 119.070 0.100 0.000 2.755 207 H HA 0.114 4.668 4.556 -0.003 0.000 0.273 207 H C 0.488 175.783 175.328 -0.056 0.000 1.055 207 H CA -0.420 55.619 56.048 -0.015 0.000 1.191 207 H CB 0.785 30.597 29.762 0.084 0.000 1.536 207 H HN 0.180 nan 8.280 nan 0.000 0.529 208 D N 0.929 121.454 120.400 0.209 0.000 2.133 208 D HA -0.190 4.448 4.640 -0.003 0.000 0.195 208 D C 2.073 178.455 176.300 0.137 0.000 0.997 208 D CA 1.329 55.448 54.000 0.198 0.000 0.840 208 D CB -0.308 40.658 40.800 0.277 0.000 0.947 208 D HN 0.691 nan 8.370 nan 0.000 0.452 209 H N -0.282 118.836 119.070 0.079 0.000 2.563 209 H HA 0.058 4.612 4.556 -0.004 0.000 0.272 209 H C 1.571 176.899 175.328 0.001 0.000 1.005 209 H CA 0.361 56.431 56.048 0.036 0.000 1.171 209 H CB -0.497 29.275 29.762 0.017 0.000 1.351 209 H HN 0.214 nan 8.280 nan 0.000 0.602 210 L N 0.635 121.620 121.223 -0.396 0.000 2.728 210 L HA 0.104 4.442 4.340 -0.003 0.000 0.238 210 L C 1.737 178.480 176.870 -0.211 0.000 1.143 210 L CA 0.016 54.622 54.840 -0.390 0.000 0.937 210 L CB 0.197 41.824 42.059 -0.719 0.000 1.225 210 L HN 0.086 nan 8.230 nan 0.000 0.507 211 T N -0.525 114.002 114.554 -0.046 0.000 2.635 211 T HA -0.268 4.080 4.350 -0.003 0.000 0.267 211 T C 2.109 176.864 174.700 0.091 0.000 1.040 211 T CA 2.201 64.329 62.100 0.047 0.000 1.156 211 T CB -0.122 68.785 68.868 0.066 0.000 0.863 211 T HN 0.348 nan 8.240 nan 0.000 0.430 212 S N 0.494 116.270 115.700 0.127 0.000 2.356 212 S HA -0.130 4.338 4.470 -0.003 0.000 0.223 212 S C 1.795 176.525 174.600 0.217 0.000 1.032 212 S CA 1.299 59.653 58.200 0.256 0.000 1.005 212 S CB -0.657 62.748 63.200 0.343 0.000 0.867 212 S HN 0.431 nan 8.310 nan 0.000 0.449 213 F N 2.045 121.981 119.950 -0.024 0.000 2.065 213 F HA -0.158 4.367 4.527 -0.004 0.000 0.298 213 F C 2.094 177.863 175.800 -0.051 0.000 1.112 213 F CA 2.454 60.398 58.000 -0.094 0.000 1.212 213 F CB -1.097 37.772 39.000 -0.218 0.000 0.975 213 F HN 0.434 nan 8.300 nan 0.000 0.476 214 H N -2.646 116.280 119.070 -0.240 0.000 2.387 214 H HA -0.176 4.378 4.556 -0.004 0.000 0.299 214 H C 2.132 177.293 175.328 -0.279 0.000 1.090 214 H CA 1.174 56.995 56.048 -0.378 0.000 1.332 214 H CB -0.267 29.388 29.762 -0.179 0.000 1.386 214 H HN 0.459 nan 8.280 nan 0.000 0.516 215 H N 0.979 119.985 119.070 -0.106 0.000 2.293 215 H HA -0.086 4.468 4.556 -0.004 0.000 0.300 215 H C 2.111 177.334 175.328 -0.174 0.000 1.082 215 H CA 1.600 57.549 56.048 -0.165 0.000 1.308 215 H CB -0.447 29.216 29.762 -0.164 0.000 1.375 215 H HN 0.202 nan 8.280 nan 0.000 0.495 216 L N -0.352 120.617 121.223 -0.422 0.000 2.093 216 L HA -0.101 4.237 4.340 -0.003 0.000 0.208 216 L C 2.533 179.179 176.870 -0.373 0.000 1.085 216 L CA 0.929 55.506 54.840 -0.439 0.000 0.755 216 L CB -0.453 41.470 42.059 -0.226 0.000 0.904 216 L HN 0.311 nan 8.230 nan 0.000 0.435 217 L N -0.592 120.372 121.223 -0.431 0.000 2.046 217 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 217 L C 2.530 179.152 176.870 -0.413 0.000 1.077 217 L CA 1.790 56.347 54.840 -0.472 0.000 0.747 217 L CB -0.460 41.145 42.059 -0.757 0.000 0.896 217 L HN 0.070 nan 8.230 nan 0.000 0.432 218 S N -0.778 114.683 115.700 -0.398 0.000 2.368 218 S HA -0.116 4.352 4.470 -0.003 0.000 0.224 218 S C 1.895 176.227 174.600 -0.446 0.000 1.029 218 S CA 1.560 59.523 58.200 -0.395 0.000 0.988 218 S CB -0.252 62.776 63.200 -0.288 0.000 0.838 218 S HN 0.378 nan 8.310 nan 0.000 0.462 219 M N 1.588 120.984 119.600 -0.339 0.000 2.099 219 M HA -0.054 4.424 4.480 -0.003 0.000 0.262 219 M C 2.195 178.309 176.300 -0.310 0.000 1.067 219 M CA 1.423 56.594 55.300 -0.215 0.000 1.124 219 M CB -1.538 30.973 32.600 -0.148 0.000 1.353 219 M HN 0.354 nan 8.290 nan 0.000 0.410 220 Q N -0.214 119.412 119.800 -0.288 0.000 2.050 220 Q HA -0.083 4.255 4.340 -0.003 0.000 0.202 220 Q C 2.251 178.092 176.000 -0.266 0.000 0.980 220 Q CA 1.778 57.442 55.803 -0.232 0.000 0.840 220 Q CB -0.311 28.307 28.738 -0.199 0.000 0.898 220 Q HN 0.573 nan 8.270 nan 0.000 0.424 221 A N 0.973 123.584 122.820 -0.349 0.000 1.877 221 A HA -0.114 4.203 4.320 -0.003 0.000 0.216 221 A C 2.306 179.572 177.584 -0.529 0.000 1.186 221 A CA 1.653 53.497 52.037 -0.322 0.000 0.620 221 A CB -1.312 17.478 19.000 -0.350 0.000 0.822 221 A HN 0.484 nan 8.150 nan 0.000 0.443 222 G N -0.779 107.383 108.800 -1.063 0.000 2.446 222 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.217 222 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.217 222 G C 1.881 176.212 174.900 -0.949 0.000 1.168 222 G CA 1.398 45.400 45.100 -1.829 0.000 0.771 222 G HN 0.473 nan 8.290 nan 0.000 0.551 223 S N -0.370 114.964 115.700 -0.609 0.000 2.348 223 S HA -0.142 4.326 4.470 -0.003 0.000 0.221 223 S C 1.989 176.585 174.600 -0.007 0.000 1.033 223 S CA 1.388 59.559 58.200 -0.048 0.000 1.010 223 S CB -0.471 62.740 63.200 0.018 0.000 0.891 223 S HN 0.508 nan 8.310 nan 0.000 0.442 224 Y N 2.398 122.608 120.300 -0.150 0.000 2.097 224 Y HA -0.197 4.351 4.550 -0.004 0.000 0.282 224 Y C 2.200 178.167 175.900 0.112 0.000 1.152 224 Y CA 1.855 59.944 58.100 -0.018 0.000 1.136 224 Y CB -0.814 37.630 38.460 -0.028 0.000 0.975 224 Y HN 0.316 nan 8.280 nan 0.000 0.498 225 Q N -0.356 119.227 119.800 -0.362 0.000 2.488 225 Q HA -0.080 4.258 4.340 -0.003 0.000 0.211 225 Q C 0.812 176.482 176.000 -0.551 0.000 0.967 225 Q CA 0.907 56.210 55.803 -0.834 0.000 0.926 225 Q CB -0.033 28.296 28.738 -0.683 0.000 0.992 225 Q HN 0.571 nan 8.270 nan 0.000 0.506 226 N N -0.626 117.977 118.700 -0.162 0.000 2.170 226 N HA 0.072 4.810 4.740 -0.003 0.000 0.222 226 N C 0.248 175.770 175.510 0.020 0.000 1.218 226 N CA 0.596 53.670 53.050 0.042 0.000 0.889 226 N CB 1.554 40.144 38.487 0.171 0.000 1.083 226 N HN 0.244 nan 8.380 nan 0.000 0.520 227 G N 1.506 110.330 108.800 0.039 0.000 2.356 227 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.296 227 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.296 227 G C -0.023 174.879 174.900 0.004 0.000 1.022 227 G CA 0.691 45.806 45.100 0.025 0.000 0.961 227 G HN 0.530 nan 8.290 nan 0.000 0.510 228 A N -0.917 121.936 122.820 0.055 0.000 2.374 228 A HA 0.767 5.085 4.320 -0.003 0.000 0.317 228 A C -0.133 177.535 177.584 0.139 0.000 1.094 228 A CA -0.885 51.229 52.037 0.128 0.000 0.765 228 A CB 1.095 20.229 19.000 0.223 0.000 1.268 228 A HN 0.541 nan 8.150 nan 0.000 0.438 229 W N 1.335 122.705 121.300 0.117 0.000 2.184 229 W HA 0.479 5.137 4.660 -0.003 0.000 0.338 229 W C 0.889 177.508 176.519 0.165 0.000 1.257 229 W CA 1.105 58.520 57.345 0.117 0.000 1.243 229 W CB 1.211 30.713 29.460 0.070 0.000 1.122 229 W HN 0.896 nan 8.180 nan 0.000 0.585 230 S N 0.980 116.948 115.700 0.447 0.000 2.607 230 S HA 0.931 5.399 4.470 -0.003 0.000 0.273 230 S C -1.118 173.699 174.600 0.362 0.000 1.148 230 S CA -0.938 57.505 58.200 0.405 0.000 0.833 230 S CB 1.911 65.444 63.200 0.556 0.000 1.130 230 S HN 1.047 nan 8.310 nan 0.000 0.470 231 A N 0.317 123.353 122.820 0.361 0.000 2.547 231 A HA 0.935 5.253 4.320 -0.003 0.000 0.297 231 A C -0.763 177.065 177.584 0.407 0.000 1.056 231 A CA -0.403 51.827 52.037 0.321 0.000 0.688 231 A CB 1.258 20.395 19.000 0.227 0.000 1.282 231 A HN 2.097 nan 8.150 nan 0.000 0.400 232 A N 0.899 123.989 122.820 0.449 0.000 2.353 232 A HA 0.824 5.142 4.320 -0.003 0.000 0.299 232 A C -0.211 177.675 177.584 0.504 0.000 1.089 232 A CA 0.161 52.574 52.037 0.625 0.000 0.736 232 A CB 1.078 20.592 19.000 0.857 0.000 1.195 232 A HN 2.376 nan 8.150 nan 0.000 0.447 233 A N 2.096 125.087 122.820 0.286 0.000 2.258 233 A HA 0.746 5.064 4.320 -0.003 0.000 0.316 233 A C 0.470 177.850 177.584 -0.339 0.000 1.279 233 A CA 0.136 52.211 52.037 0.064 0.000 0.876 233 A CB 0.465 19.505 19.000 0.066 0.000 1.170 233 A HN 1.629 nan 8.150 nan 0.000 0.520 234 G N 0.911 109.340 108.800 -0.618 0.000 2.434 234 G HA2 0.525 4.483 3.960 -0.003 0.000 0.330 234 G HA3 0.525 4.483 3.960 -0.003 0.000 0.330 234 G C -0.420 174.209 174.900 -0.453 0.000 1.155 234 G CA -0.689 43.701 45.100 -1.183 0.000 0.917 234 G HN 0.760 nan 8.290 nan 0.000 0.493 235 K N 0.378 120.552 120.400 -0.376 0.000 2.316 235 K HA 0.644 4.962 4.320 -0.003 0.000 0.267 235 K C 0.003 176.507 176.600 -0.159 0.000 1.025 235 K CA -0.415 55.765 56.287 -0.178 0.000 0.896 235 K CB 0.932 33.361 32.500 -0.119 0.000 1.124 235 K HN 0.597 nan 8.250 nan 0.000 0.451 236 A N 3.064 125.824 122.820 -0.100 0.000 2.347 236 A HA 0.953 5.271 4.320 -0.003 0.000 0.301 236 A C 0.100 177.656 177.584 -0.046 0.000 1.163 236 A CA -0.251 51.745 52.037 -0.067 0.000 0.860 236 A CB 0.893 19.870 19.000 -0.038 0.000 1.367 236 A HN 1.046 nan 8.150 nan 0.000 0.461 237 G N -1.660 107.117 108.800 -0.039 0.000 2.631 237 G HA2 0.285 4.243 3.960 -0.003 0.000 0.504 237 G HA3 0.285 4.243 3.960 -0.003 0.000 0.504 237 G C -0.311 174.569 174.900 -0.033 0.000 1.306 237 G CA -0.015 45.069 45.100 -0.027 0.000 0.897 237 G HN 1.794 nan 8.290 nan 0.000 0.520 238 M N 1.428 121.018 119.600 -0.018 0.000 2.383 238 M HA 0.485 4.963 4.480 -0.003 0.000 0.337 238 M C 0.255 176.551 176.300 -0.007 0.000 1.422 238 M CA 0.003 55.293 55.300 -0.017 0.000 1.333 238 M CB -0.042 32.559 32.600 0.001 0.000 1.488 238 M HN 0.512 nan 8.290 nan 0.000 0.454 239 E N 3.953 124.136 120.200 -0.027 0.000 2.113 239 E HA 0.165 4.513 4.350 -0.003 0.000 0.273 239 E C -0.522 176.087 176.600 0.014 0.000 0.924 239 E CA -0.163 56.238 56.400 0.002 0.000 0.764 239 E CB 0.557 30.248 29.700 -0.015 0.000 1.104 239 E HN 0.571 nan 8.360 nan 0.000 0.406 240 E N 4.150 124.403 120.200 0.088 0.000 2.297 240 E HA -0.296 4.052 4.350 -0.003 0.000 0.228 240 E C -0.459 176.207 176.600 0.109 0.000 1.213 240 E CA 0.914 57.410 56.400 0.160 0.000 0.712 240 E CB -1.600 28.267 29.700 0.278 0.000 1.202 240 E HN 0.887 nan 8.360 nan 0.000 0.376 241 N N -2.982 115.759 118.700 0.068 0.000 2.828 241 N HA -0.229 4.509 4.740 -0.003 0.000 0.248 241 N C -0.068 175.445 175.510 0.004 0.000 1.044 241 N CA 1.336 54.420 53.050 0.056 0.000 0.851 241 N CB -1.739 36.811 38.487 0.106 0.000 1.136 241 N HN 0.532 nan 8.380 nan 0.000 0.572 242 C N 1.432 120.678 119.300 -0.091 0.000 2.369 242 C HA 0.654 5.112 4.460 -0.003 0.000 0.322 242 C C 0.488 175.361 174.990 -0.193 0.000 1.258 242 C CA -0.986 57.877 59.018 -0.259 0.000 1.487 242 C CB 0.591 27.985 27.740 -0.577 0.000 2.165 242 C HN 0.303 nan 8.230 nan 0.000 0.483 243 M N 7.013 126.531 119.600 -0.137 0.000 2.146 243 M HA 0.497 4.975 4.480 -0.003 0.000 0.352 243 M C -1.030 175.211 176.300 -0.098 0.000 1.343 243 M CA -0.057 55.196 55.300 -0.079 0.000 1.115 243 M CB 0.036 32.624 32.600 -0.020 0.000 1.657 243 M HN 0.625 nan 8.290 nan 0.000 0.471 244 L N 5.350 126.517 121.223 -0.093 0.000 2.322 244 L HA 0.481 4.818 4.340 -0.003 0.000 0.279 244 L C -0.401 176.444 176.870 -0.041 0.000 1.036 244 L CA -1.307 53.479 54.840 -0.090 0.000 0.807 244 L CB 1.413 43.397 42.059 -0.124 0.000 1.226 244 L HN 0.631 nan 8.230 nan 0.000 0.433 245 L N 1.621 122.842 121.223 -0.004 0.000 2.456 245 L HA 0.352 4.690 4.340 -0.003 0.000 0.272 245 L C 0.652 177.560 176.870 0.065 0.000 1.189 245 L CA 0.712 55.567 54.840 0.024 0.000 0.846 245 L CB 1.050 43.129 42.059 0.033 0.000 1.111 245 L HN 0.668 nan 8.230 nan 0.000 0.475 246 G N 1.461 110.275 108.800 0.024 0.000 3.411 246 G HA2 0.138 4.096 3.960 -0.003 0.000 0.186 246 G HA3 0.138 4.096 3.960 -0.003 0.000 0.186 246 G C -0.125 174.922 174.900 0.245 0.000 1.766 246 G CA 0.018 45.163 45.100 0.074 0.000 0.971 246 G HN 0.914 nan 8.290 nan 0.000 0.590 247 H N -0.536 118.642 119.070 0.181 0.000 2.692 247 H HA -0.141 4.413 4.556 -0.003 0.000 0.316 247 H C 0.086 175.647 175.328 0.389 0.000 1.176 247 H CA -0.166 56.031 56.048 0.248 0.000 1.142 247 H CB -1.302 28.621 29.762 0.268 0.000 1.475 247 H HN 0.235 nan 8.280 nan 0.000 0.423 248 S N 0.238 116.198 115.700 0.434 0.000 2.579 248 S HA 0.339 4.807 4.470 -0.003 0.000 0.275 248 S C 0.665 175.473 174.600 0.346 0.000 1.345 248 S CA 0.111 58.567 58.200 0.428 0.000 1.031 248 S CB 1.302 64.646 63.200 0.241 0.000 0.892 248 S HN 0.590 nan 8.310 nan 0.000 0.529 249 C N 1.074 120.577 119.300 0.338 0.000 3.311 249 C HA 0.770 5.228 4.460 -0.003 0.000 0.325 249 C C -1.139 173.984 174.990 0.223 0.000 1.352 249 C CA -1.107 58.049 59.018 0.230 0.000 1.308 249 C CB -0.163 27.678 27.740 0.168 0.000 1.619 249 C HN 0.762 nan 8.230 nan 0.000 0.469 250 I N 1.574 122.256 120.570 0.187 0.000 2.498 250 I HA 0.693 4.861 4.170 -0.003 0.000 0.290 250 I C -0.755 175.492 176.117 0.216 0.000 1.032 250 I CA -0.650 60.780 61.300 0.217 0.000 1.073 250 I CB 2.059 40.175 38.000 0.194 0.000 1.251 250 I HN 0.608 nan 8.210 nan 0.000 0.426 251 V N 4.344 124.415 119.914 0.262 0.000 2.735 251 V HA 0.649 4.766 4.120 -0.003 0.000 0.310 251 V C 0.269 176.472 176.094 0.182 0.000 1.061 251 V CA -0.711 61.698 62.300 0.181 0.000 0.913 251 V CB 1.825 33.717 31.823 0.115 0.000 1.005 251 V HN 0.854 nan 8.190 nan 0.000 0.428 252 A N 5.770 128.556 122.820 -0.058 0.000 2.313 252 A HA 0.598 4.916 4.320 -0.003 0.000 0.261 252 A C -1.222 176.041 177.584 -0.535 0.000 1.090 252 A CA -1.280 50.388 52.037 -0.615 0.000 0.807 252 A CB 0.088 18.768 19.000 -0.533 0.000 1.055 252 A HN 0.695 nan 8.150 nan 0.000 0.492 253 P HA -0.101 nan 4.420 nan 0.000 0.231 253 P C 0.937 178.157 177.300 -0.134 0.000 1.158 253 P CA 1.683 64.549 63.100 -0.390 0.000 0.763 253 P CB -0.271 31.155 31.700 -0.455 0.000 0.805 254 T N -5.578 108.875 114.554 -0.168 0.000 3.081 254 T HA 0.353 4.701 4.350 -0.003 0.000 0.250 254 T C 1.590 176.257 174.700 -0.055 0.000 1.100 254 T CA 0.570 62.649 62.100 -0.035 0.000 1.038 254 T CB -0.519 68.275 68.868 -0.123 0.000 0.962 254 T HN 0.210 nan 8.240 nan 0.000 0.516 255 G N 1.301 110.061 108.800 -0.066 0.000 2.175 255 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.244 255 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.244 255 G C -0.215 174.615 174.900 -0.116 0.000 0.982 255 G CA -0.127 44.922 45.100 -0.086 0.000 0.641 255 G HN 0.627 nan 8.290 nan 0.000 0.527 256 E N 0.311 120.440 120.200 -0.119 0.000 2.324 256 E HA 0.420 4.768 4.350 -0.003 0.000 0.271 256 E C 0.610 177.183 176.600 -0.045 0.000 1.028 256 E CA -0.341 56.005 56.400 -0.091 0.000 0.890 256 E CB 0.917 30.564 29.700 -0.088 0.000 1.004 256 E HN 0.421 nan 8.360 nan 0.000 0.431 257 I N 4.070 124.620 120.570 -0.033 0.000 2.452 257 I HA -0.068 4.100 4.170 -0.003 0.000 0.287 257 I C 1.347 177.484 176.117 0.034 0.000 1.079 257 I CA -0.077 61.225 61.300 0.003 0.000 1.387 257 I CB 0.662 38.648 38.000 -0.024 0.000 1.404 257 I HN 0.480 nan 8.210 nan 0.000 0.522 258 V N 3.247 123.212 119.914 0.086 0.000 3.471 258 V HA 0.507 4.625 4.120 -0.003 0.000 0.258 258 V C 0.694 176.845 176.094 0.095 0.000 1.192 258 V CA 0.399 62.763 62.300 0.106 0.000 1.116 258 V CB -0.039 31.897 31.823 0.189 0.000 0.792 258 V HN 0.707 nan 8.190 nan 0.000 0.459 259 A N 0.431 123.309 122.820 0.096 0.000 2.547 259 A HA 0.850 5.168 4.320 -0.003 0.000 0.297 259 A C -1.646 175.990 177.584 0.087 0.000 1.056 259 A CA -0.466 51.623 52.037 0.087 0.000 0.688 259 A CB 2.257 21.315 19.000 0.097 0.000 1.282 259 A HN 0.616 nan 8.150 nan 0.000 0.400 260 L N 1.595 122.866 121.223 0.079 0.000 2.482 260 L HA 0.729 5.067 4.340 -0.003 0.000 0.263 260 L C 0.251 177.191 176.870 0.116 0.000 0.957 260 L CA 0.188 55.081 54.840 0.089 0.000 0.836 260 L CB 2.373 44.444 42.059 0.020 0.000 1.324 260 L HN 0.986 nan 8.230 nan 0.000 0.406 261 T N -0.445 114.207 114.554 0.163 0.000 2.910 261 T HA 0.443 4.791 4.350 -0.003 0.000 0.293 261 T C 0.760 175.580 174.700 0.200 0.000 1.015 261 T CA 0.242 62.437 62.100 0.159 0.000 1.094 261 T CB 1.063 70.024 68.868 0.155 0.000 0.968 261 T HN 0.812 nan 8.240 nan 0.000 0.521 262 T N -2.122 112.520 114.554 0.146 0.000 3.043 262 T HA 0.264 4.612 4.350 -0.003 0.000 0.272 262 T C 0.958 175.714 174.700 0.093 0.000 0.990 262 T CA 0.187 62.374 62.100 0.145 0.000 0.897 262 T CB -0.215 68.722 68.868 0.114 0.000 1.111 262 T HN 0.943 nan 8.240 nan 0.000 0.529 263 T N -0.075 114.525 114.554 0.076 0.000 2.889 263 T HA 0.692 5.040 4.350 -0.003 0.000 0.278 263 T C 0.329 175.051 174.700 0.035 0.000 0.995 263 T CA -1.045 61.083 62.100 0.047 0.000 0.966 263 T CB 1.168 70.060 68.868 0.040 0.000 1.237 263 T HN 0.132 nan 8.240 nan 0.000 0.591 264 L N 0.310 121.544 121.223 0.019 0.000 3.202 264 L HA 0.473 4.811 4.340 -0.003 0.000 0.278 264 L C -0.217 176.656 176.870 0.005 0.000 1.268 264 L CA -0.371 54.473 54.840 0.006 0.000 1.034 264 L CB 0.018 42.074 42.059 -0.005 0.000 1.407 264 L HN 0.600 nan 8.230 nan 0.000 0.581 265 E N -0.844 119.364 120.200 0.013 0.000 2.428 265 E HA 0.317 4.665 4.350 -0.003 0.000 0.259 265 E C -0.859 175.749 176.600 0.013 0.000 0.930 265 E CA -0.866 55.540 56.400 0.010 0.000 0.823 265 E CB 0.751 30.458 29.700 0.013 0.000 1.403 265 E HN -0.120 nan 8.360 nan 0.000 0.415 266 D N 1.617 122.022 120.400 0.010 0.000 2.487 266 D HA 0.098 4.736 4.640 -0.003 0.000 0.243 266 D C -0.520 175.798 176.300 0.030 0.000 1.154 266 D CA 0.918 54.927 54.000 0.014 0.000 0.876 266 D CB 0.329 41.131 40.800 0.003 0.000 1.161 266 D HN 0.243 nan 8.370 nan 0.000 0.478 267 E N 1.248 121.476 120.200 0.046 0.000 2.311 267 E HA 0.327 4.675 4.350 -0.003 0.000 0.281 267 E C -1.657 174.982 176.600 0.066 0.000 0.905 267 E CA -0.670 55.762 56.400 0.053 0.000 0.778 267 E CB 1.565 31.299 29.700 0.057 0.000 1.240 267 E HN 0.074 nan 8.360 nan 0.000 0.410 268 V N 5.705 125.654 119.914 0.058 0.000 2.427 268 V HA 0.534 4.652 4.120 -0.003 0.000 0.286 268 V C 0.232 176.357 176.094 0.051 0.000 1.034 268 V CA -0.478 61.855 62.300 0.055 0.000 0.893 268 V CB 1.098 32.947 31.823 0.044 0.000 0.982 268 V HN 0.539 nan 8.190 nan 0.000 0.452 269 I N 2.034 122.636 120.570 0.053 0.000 2.828 269 I HA 0.964 5.132 4.170 -0.003 0.000 0.302 269 I C -0.298 175.847 176.117 0.046 0.000 1.101 269 I CA -0.462 60.872 61.300 0.057 0.000 1.031 269 I CB 2.694 40.741 38.000 0.078 0.000 1.231 269 I HN 0.654 nan 8.210 nan 0.000 0.427 270 T N 1.303 115.882 114.554 0.042 0.000 2.883 270 T HA 0.931 5.279 4.350 -0.003 0.000 0.296 270 T C -0.768 173.953 174.700 0.035 0.000 1.117 270 T CA -0.682 61.436 62.100 0.030 0.000 1.006 270 T CB 1.977 70.854 68.868 0.015 0.000 1.191 270 T HN 1.431 nan 8.240 nan 0.000 0.508 271 A N 0.605 123.434 122.820 0.016 0.000 2.566 271 A HA 0.857 5.175 4.320 -0.003 0.000 0.297 271 A C -0.245 177.304 177.584 -0.058 0.000 1.059 271 A CA -0.599 51.447 52.037 0.016 0.000 0.691 271 A CB 1.017 20.060 19.000 0.073 0.000 1.282 271 A HN 1.726 nan 8.150 nan 0.000 0.401 272 A N 0.977 123.767 122.820 -0.050 0.000 2.450 272 A HA 0.565 4.883 4.320 -0.003 0.000 0.255 272 A C -0.226 177.183 177.584 -0.291 0.000 1.096 272 A CA 0.003 51.974 52.037 -0.110 0.000 0.778 272 A CB -0.024 18.955 19.000 -0.034 0.000 1.031 272 A HN 1.484 nan 8.150 nan 0.000 0.494 273 V N 3.621 123.267 119.914 -0.447 0.000 2.444 273 V HA 0.308 4.426 4.120 -0.003 0.000 0.294 273 V C -0.805 174.982 176.094 -0.511 0.000 1.022 273 V CA -0.609 61.129 62.300 -0.936 0.000 0.850 273 V CB 1.824 33.001 31.823 -1.077 0.000 0.992 273 V HN 0.947 nan 8.190 nan 0.000 0.426 274 D N 4.151 124.388 120.400 -0.273 0.000 2.441 274 D HA 0.356 4.994 4.640 -0.003 0.000 0.231 274 D C 0.955 177.359 176.300 0.173 0.000 1.073 274 D CA -0.353 53.662 54.000 0.024 0.000 0.850 274 D CB 1.639 42.536 40.800 0.162 0.000 1.062 274 D HN 0.405 nan 8.370 nan 0.000 0.524 275 L N 2.352 123.606 121.223 0.051 0.000 2.261 275 L HA -0.113 4.225 4.340 -0.003 0.000 0.216 275 L C 1.256 178.241 176.870 0.192 0.000 1.114 275 L CA 0.795 55.714 54.840 0.132 0.000 0.777 275 L CB -0.027 42.049 42.059 0.029 0.000 0.910 275 L HN 0.361 nan 8.230 nan 0.000 0.440 276 D N -0.377 120.115 120.400 0.154 0.000 2.355 276 D HA -0.095 4.543 4.640 -0.003 0.000 0.218 276 D C 2.133 178.517 176.300 0.140 0.000 1.004 276 D CA 0.354 54.426 54.000 0.120 0.000 0.880 276 D CB 0.144 40.993 40.800 0.081 0.000 0.911 276 D HN 0.108 nan 8.370 nan 0.000 0.528 277 R N 0.519 121.156 120.500 0.229 0.000 2.148 277 R HA -0.061 4.277 4.340 -0.003 0.000 0.227 277 R C 1.882 178.213 176.300 0.051 0.000 1.103 277 R CA 0.839 57.033 56.100 0.157 0.000 0.983 277 R CB -0.796 29.647 30.300 0.237 0.000 0.874 277 R HN 0.096 nan 8.270 nan 0.000 0.451 278 C N 0.047 119.399 119.300 0.087 0.000 2.411 278 C HA -0.061 4.397 4.460 -0.003 0.000 0.279 278 C C 2.292 177.289 174.990 0.011 0.000 1.288 278 C CA 0.851 59.881 59.018 0.020 0.000 1.764 278 C CB -0.964 26.814 27.740 0.064 0.000 1.974 278 C HN 0.510 nan 8.230 nan 0.000 0.498 279 R N 1.005 121.527 120.500 0.035 0.000 2.127 279 R HA -0.134 4.204 4.340 -0.003 0.000 0.238 279 R C 1.990 178.352 176.300 0.104 0.000 1.134 279 R CA 1.199 57.321 56.100 0.038 0.000 0.975 279 R CB -0.370 29.959 30.300 0.049 0.000 0.865 279 R HN 0.686 nan 8.270 nan 0.000 0.447 280 E N 0.208 120.459 120.200 0.085 0.000 2.209 280 E HA -0.181 4.167 4.350 -0.003 0.000 0.196 280 E C 1.550 178.207 176.600 0.096 0.000 0.993 280 E CA 0.825 57.277 56.400 0.086 0.000 0.819 280 E CB 0.105 29.801 29.700 -0.005 0.000 0.745 280 E HN 0.220 nan 8.360 nan 0.000 0.477 281 L N -0.303 120.950 121.223 0.050 0.000 2.349 281 L HA 0.078 4.416 4.340 -0.003 0.000 0.200 281 L C 2.066 178.954 176.870 0.031 0.000 1.064 281 L CA 0.715 55.565 54.840 0.016 0.000 0.821 281 L CB -0.745 41.352 42.059 0.063 0.000 1.027 281 L HN 0.001 nan 8.230 nan 0.000 0.476 282 R N 0.823 121.308 120.500 -0.025 0.000 2.280 282 R HA -0.032 4.306 4.340 -0.003 0.000 0.207 282 R C 1.077 177.286 176.300 -0.153 0.000 1.043 282 R CA 0.479 56.496 56.100 -0.139 0.000 1.006 282 R CB -0.030 30.139 30.300 -0.218 0.000 0.885 282 R HN 0.526 nan 8.270 nan 0.000 0.467 283 E N -1.073 119.033 120.200 -0.157 0.000 2.538 283 E HA 0.102 4.450 4.350 -0.003 0.000 0.207 283 E C 0.327 176.531 176.600 -0.659 0.000 1.002 283 E CA -0.030 56.151 56.400 -0.364 0.000 0.952 283 E CB 0.550 30.017 29.700 -0.388 0.000 1.031 283 E HN 0.371 nan 8.360 nan 0.000 0.476 284 H N -0.311 118.751 119.070 -0.015 0.000 5.322 284 H HA 0.174 4.728 4.556 -0.003 0.000 0.096 284 H C 1.733 177.121 175.328 0.101 0.000 1.316 284 H CA -0.448 55.613 56.048 0.021 0.000 0.255 284 H CB -0.324 29.423 29.762 -0.026 0.000 1.685 284 H HN -0.075 nan 8.280 nan 0.000 0.125 285 I N 0.766 121.389 120.570 0.088 0.000 2.248 285 I HA -0.227 3.941 4.170 -0.003 0.000 0.248 285 I C 0.375 176.481 176.117 -0.020 0.000 1.107 285 I CA 1.702 62.916 61.300 -0.142 0.000 1.373 285 I CB -0.006 37.677 38.000 -0.527 0.000 1.055 285 I HN 0.143 nan 8.210 nan 0.000 0.418 286 F N 0.411 120.452 119.950 0.152 0.000 2.928 286 F HA 0.239 4.764 4.527 -0.003 0.000 0.337 286 F C 0.435 176.299 175.800 0.107 0.000 1.259 286 F CA -0.834 57.273 58.000 0.178 0.000 1.267 286 F CB -0.081 38.947 39.000 0.046 0.000 0.986 286 F HN -0.009 nan 8.300 nan 0.000 0.507 287 N N 1.945 120.786 118.700 0.234 0.000 2.466 287 N HA 0.026 4.764 4.740 -0.003 0.000 0.263 287 N C 1.134 176.696 175.510 0.086 0.000 1.178 287 N CA 0.282 53.306 53.050 -0.043 0.000 0.983 287 N CB -0.094 38.232 38.487 -0.268 0.000 1.331 287 N HN 0.379 nan 8.380 nan 0.000 0.500 288 F N 1.867 121.816 119.950 -0.000 0.000 2.045 288 F HA -0.341 4.184 4.527 -0.003 0.000 0.297 288 F C 1.955 177.744 175.800 -0.018 0.000 1.114 288 F CA 0.963 58.975 58.000 0.019 0.000 1.207 288 F CB 0.020 39.031 39.000 0.019 0.000 0.964 288 F HN 0.379 nan 8.300 nan 0.000 0.486 289 K N 0.359 120.854 120.400 0.157 0.000 2.103 289 K HA -0.200 4.118 4.320 -0.003 0.000 0.207 289 K C 1.823 178.415 176.600 -0.012 0.000 1.048 289 K CA 1.379 57.698 56.287 0.053 0.000 0.930 289 K CB -0.424 32.085 32.500 0.015 0.000 0.716 289 K HN 0.382 nan 8.250 nan 0.000 0.444 290 Q N -1.560 118.166 119.800 -0.123 0.000 2.331 290 Q HA -0.027 4.311 4.340 -0.003 0.000 0.203 290 Q C 1.235 177.182 176.000 -0.088 0.000 0.944 290 Q CA 1.075 56.762 55.803 -0.193 0.000 0.892 290 Q CB 0.190 28.700 28.738 -0.380 0.000 0.983 290 Q HN 0.633 nan 8.270 nan 0.000 0.482 291 H N -1.090 118.048 119.070 0.113 0.000 2.695 291 H HA 0.209 4.763 4.556 -0.003 0.000 0.267 291 H C 0.197 175.593 175.328 0.113 0.000 0.973 291 H CA -0.590 55.527 56.048 0.115 0.000 1.223 291 H CB 0.719 30.572 29.762 0.151 0.000 1.442 291 H HN -0.106 nan 8.280 nan 0.000 0.478 292 R N 1.915 122.550 120.500 0.226 0.000 2.734 292 R HA 0.066 4.404 4.340 -0.003 0.000 0.266 292 R C -0.266 176.068 176.300 0.056 0.000 1.044 292 R CA 0.268 56.481 56.100 0.188 0.000 1.128 292 R CB 0.440 30.829 30.300 0.149 0.000 1.010 292 R HN 0.238 nan 8.270 nan 0.000 0.461 293 Q N 2.623 122.370 119.800 -0.087 0.000 3.075 293 Q HA 0.155 4.493 4.340 -0.003 0.000 0.318 293 Q C -1.934 173.567 176.000 -0.832 0.000 0.907 293 Q CA -1.648 53.995 55.803 -0.267 0.000 0.882 293 Q CB 1.474 30.190 28.738 -0.037 0.000 1.386 293 Q HN 0.495 nan 8.270 nan 0.000 0.408 294 P HA -0.252 nan 4.420 nan 0.000 0.220 294 P C 1.119 178.090 177.300 -0.549 0.000 1.144 294 P CA 1.317 63.948 63.100 -0.781 0.000 0.800 294 P CB 0.298 31.862 31.700 -0.227 0.000 0.772 295 Q N -0.783 118.723 119.800 -0.489 0.000 2.364 295 Q HA -0.174 4.164 4.340 -0.003 0.000 0.209 295 Q C 1.074 176.789 176.000 -0.474 0.000 0.977 295 Q CA 1.389 56.932 55.803 -0.433 0.000 0.885 295 Q CB -1.076 27.375 28.738 -0.478 0.000 0.941 295 Q HN 0.470 nan 8.270 nan 0.000 0.464 296 H N -1.019 117.869 119.070 -0.304 0.000 2.586 296 H HA 0.119 4.673 4.556 -0.003 0.000 0.273 296 H C 0.260 175.624 175.328 0.059 0.000 0.997 296 H CA 0.029 56.001 56.048 -0.128 0.000 1.177 296 H CB 0.439 30.145 29.762 -0.095 0.000 1.471 296 H HN 0.261 nan 8.280 nan 0.000 0.538 297 Y N -0.287 120.046 120.300 0.055 0.000 2.457 297 Y HA 0.253 4.801 4.550 -0.003 0.000 0.263 297 Y C 2.362 178.271 175.900 0.014 0.000 1.164 297 Y CA -0.313 57.801 58.100 0.023 0.000 1.274 297 Y CB -0.490 37.963 38.460 -0.011 0.000 1.097 297 Y HN 0.126 nan 8.280 nan 0.000 0.523 298 G N 1.077 109.955 108.800 0.130 0.000 2.547 298 G HA2 -0.341 3.616 3.960 -0.003 0.000 0.221 298 G HA3 -0.341 3.616 3.960 -0.003 0.000 0.221 298 G C 1.740 176.687 174.900 0.080 0.000 1.140 298 G CA 1.342 46.489 45.100 0.078 0.000 0.760 298 G HN 0.408 nan 8.290 nan 0.000 0.583 299 L N 0.873 122.148 121.223 0.086 0.000 2.127 299 L HA -0.001 4.337 4.340 -0.003 0.000 0.211 299 L C 2.621 179.532 176.870 0.070 0.000 1.089 299 L CA 1.256 56.139 54.840 0.071 0.000 0.757 299 L CB -0.312 41.788 42.059 0.068 0.000 0.899 299 L HN 0.346 nan 8.230 nan 0.000 0.434 300 I N -0.606 120.011 120.570 0.079 0.000 2.361 300 I HA -0.244 3.924 4.170 -0.003 0.000 0.251 300 I C 2.158 178.318 176.117 0.071 0.000 1.133 300 I CA 1.182 62.523 61.300 0.068 0.000 1.413 300 I CB -0.499 37.531 38.000 0.049 0.000 1.073 300 I HN 0.372 nan 8.210 nan 0.000 0.424 301 A N -0.292 122.570 122.820 0.070 0.000 2.308 301 A HA 0.115 4.433 4.320 -0.003 0.000 0.217 301 A C 0.706 178.321 177.584 0.051 0.000 1.216 301 A CA -0.197 51.877 52.037 0.063 0.000 0.864 301 A CB -0.244 18.792 19.000 0.060 0.000 0.902 301 A HN 0.277 nan 8.150 nan 0.000 0.499 302 E N 1.255 121.485 120.200 0.050 0.000 2.366 302 E HA 0.213 4.561 4.350 -0.003 0.000 0.266 302 E C -0.217 176.406 176.600 0.039 0.000 1.015 302 E CA -0.399 56.026 56.400 0.041 0.000 0.906 302 E CB 0.608 30.332 29.700 0.041 0.000 0.979 302 E HN 0.224 nan 8.360 nan 0.000 0.443 303 L N 0.000 121.242 121.223 0.031 0.000 2.949 303 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 303 L CA 0.000 54.856 54.840 0.027 0.000 0.813 303 L CB 0.000 42.072 42.059 0.021 0.000 0.961 303 L HN 0.000 nan 8.230 nan 0.000 0.502