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 3fjg_1_B DATA FIRST_RESID 21 DATA SEQUENCE DVNLYGPGGP HTALKDIANK YSEKTGVKVN VNFGPQATWF EKAKKDADIL DATA SEQUENCE FGASDQSALA IASDFGKDFN VSKIKPLYFR EAIILTQKGN PLKIKGLKDL DATA SEQUENCE ANKKVRIVVP EGAGKSNTSG TGVWEDMIGR TQDIKTIQNF RNNIVAFVPN DATA SEQUENCE SGSARKLFAQ DQADAWITWI DWSKSNPDIG TAVAIEKDLV VYRTFNVIAK DATA SEQUENCE EGASKETQDF IAYLSSKEAK EIFKKYGWRE H 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.282 176.300 -0.031 0.000 2.045 21 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 21 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 22 V N 3.580 123.452 119.914 -0.071 0.000 2.385 22 V HA 0.403 4.522 4.120 -0.002 0.000 0.269 22 V C 0.106 176.135 176.094 -0.108 0.000 1.043 22 V CA -0.512 61.739 62.300 -0.081 0.000 0.906 22 V CB 0.949 32.686 31.823 -0.144 0.000 0.995 22 V HN 0.392 nan 8.190 nan 0.000 0.467 23 N N 4.880 123.560 118.700 -0.032 0.000 2.408 23 N HA 0.580 5.319 4.740 -0.002 0.000 0.280 23 N C -0.993 174.493 175.510 -0.039 0.000 1.002 23 N CA -0.441 52.572 53.050 -0.062 0.000 0.907 23 N CB 2.366 40.876 38.487 0.038 0.000 1.161 23 N HN 0.389 nan 8.380 nan 0.000 0.488 24 L N 2.849 123.969 121.223 -0.172 0.000 2.329 24 L HA 0.495 4.833 4.340 -0.002 0.000 0.279 24 L C -0.892 175.800 176.870 -0.296 0.000 1.014 24 L CA -0.556 54.267 54.840 -0.028 0.000 0.814 24 L CB 0.902 43.032 42.059 0.119 0.000 1.257 24 L HN 0.414 nan 8.230 nan 0.000 0.424 25 Y N 0.882 121.108 120.300 -0.123 0.000 2.462 25 Y HA 0.852 5.400 4.550 -0.003 0.000 0.346 25 Y C 0.581 175.752 175.900 -1.215 0.000 0.976 25 Y CA -0.668 56.997 58.100 -0.724 0.000 1.044 25 Y CB 2.563 40.425 38.460 -0.998 0.000 1.230 25 Y HN 0.651 nan 8.280 nan 0.000 0.455 26 G N 1.844 109.743 108.800 -1.502 0.000 2.342 26 G HA2 0.398 4.356 3.960 -0.002 0.000 0.297 26 G HA3 0.398 4.356 3.960 -0.002 0.000 0.297 26 G C -3.472 171.150 174.900 -0.463 0.000 1.313 26 G CA -1.215 42.948 45.100 -1.561 0.000 0.830 26 G HN 0.241 nan 8.290 nan 0.000 0.506 27 P HA 0.377 nan 4.420 nan 0.000 0.276 27 P C 0.736 178.358 177.300 0.537 0.000 1.244 27 P CA 0.200 63.545 63.100 0.407 0.000 0.801 27 P CB 0.920 32.869 31.700 0.414 0.000 1.006 28 G N -0.397 108.747 108.800 0.575 0.000 2.554 28 G HA2 0.361 4.319 3.960 -0.002 0.000 0.238 28 G HA3 0.361 4.319 3.960 -0.002 0.000 0.238 28 G C 0.806 175.997 174.900 0.484 0.000 1.259 28 G CA 0.425 45.802 45.100 0.463 0.000 0.843 28 G HN 0.817 nan 8.290 nan 0.000 0.582 29 G N 1.712 110.631 108.800 0.199 0.000 2.475 29 G HA2 -0.157 3.801 3.960 -0.002 0.000 0.198 29 G HA3 -0.157 3.801 3.960 -0.002 0.000 0.198 29 G C -1.329 173.553 174.900 -0.030 0.000 2.226 29 G CA 0.361 45.343 45.100 -0.198 0.000 1.626 29 G HN 0.629 nan 8.290 nan 0.000 0.534 30 P HA 0.081 nan 4.420 nan 0.000 0.233 30 P C 1.497 178.560 177.300 -0.395 0.000 1.167 30 P CA 1.432 64.507 63.100 -0.042 0.000 0.770 30 P CB -0.405 31.416 31.700 0.201 0.000 0.837 31 H N -0.414 118.457 119.070 -0.332 0.000 2.456 31 H HA -0.073 4.482 4.556 -0.003 0.000 0.296 31 H C 1.180 176.130 175.328 -0.629 0.000 1.079 31 H CA 2.071 57.810 56.048 -0.515 0.000 1.322 31 H CB -1.566 27.866 29.762 -0.550 0.000 1.388 31 H HN 0.134 nan 8.280 nan 0.000 0.538 32 T N -0.834 112.918 114.554 -1.337 0.000 2.737 32 T HA 0.054 4.403 4.350 -0.002 0.000 0.265 32 T C 2.437 176.478 174.700 -1.099 0.000 1.038 32 T CA 1.350 62.748 62.100 -1.170 0.000 1.144 32 T CB -0.774 67.430 68.868 -1.108 0.000 0.866 32 T HN 0.459 nan 8.240 nan 0.000 0.434 33 A N 1.519 123.533 122.820 -1.344 0.000 1.898 33 A HA 0.209 4.528 4.320 -0.002 0.000 0.216 33 A C 2.462 179.461 177.584 -0.976 0.000 1.181 33 A CA 1.132 52.403 52.037 -1.277 0.000 0.620 33 A CB -0.926 17.190 19.000 -1.473 0.000 0.819 33 A HN 0.523 nan 8.150 nan 0.000 0.442 34 L N -0.796 119.903 121.223 -0.873 0.000 2.141 34 L HA -0.156 4.183 4.340 -0.002 0.000 0.209 34 L C 2.521 179.182 176.870 -0.348 0.000 1.094 34 L CA 1.032 55.520 54.840 -0.587 0.000 0.763 34 L CB -0.324 41.385 42.059 -0.584 0.000 0.908 34 L HN 0.299 nan 8.230 nan 0.000 0.437 35 K N -0.019 120.158 120.400 -0.371 0.000 2.001 35 K HA -0.144 4.175 4.320 -0.002 0.000 0.208 35 K C 1.667 178.166 176.600 -0.168 0.000 1.048 35 K CA 1.256 57.409 56.287 -0.224 0.000 0.932 35 K CB -0.419 31.946 32.500 -0.224 0.000 0.715 35 K HN 0.217 nan 8.250 nan 0.000 0.437 36 D N 1.071 121.342 120.400 -0.215 0.000 2.149 36 D HA -0.162 4.477 4.640 -0.002 0.000 0.194 36 D C 2.005 178.257 176.300 -0.080 0.000 1.001 36 D CA 1.049 54.971 54.000 -0.129 0.000 0.849 36 D CB -0.246 40.482 40.800 -0.120 0.000 0.939 36 D HN 0.193 nan 8.370 nan 0.000 0.449 37 I N 0.626 121.119 120.570 -0.128 0.000 2.193 37 I HA -0.190 3.978 4.170 -0.002 0.000 0.240 37 I C 2.418 178.676 176.117 0.235 0.000 1.084 37 I CA 0.936 62.252 61.300 0.027 0.000 1.365 37 I CB -0.231 37.704 38.000 -0.108 0.000 1.064 37 I HN -0.073 nan 8.210 nan 0.000 0.410 38 A N 0.926 123.849 122.820 0.173 0.000 2.019 38 A HA -0.269 4.050 4.320 -0.002 0.000 0.219 38 A C 1.981 179.614 177.584 0.081 0.000 1.164 38 A CA 2.332 54.446 52.037 0.128 0.000 0.644 38 A CB -1.041 17.900 19.000 -0.097 0.000 0.805 38 A HN 0.600 nan 8.150 nan 0.000 0.449 39 N N -0.505 118.220 118.700 0.042 0.000 2.216 39 N HA -0.156 4.583 4.740 -0.002 0.000 0.183 39 N C 1.732 177.266 175.510 0.040 0.000 1.017 39 N CA 1.671 54.732 53.050 0.019 0.000 0.861 39 N CB -0.231 38.252 38.487 -0.007 0.000 0.986 39 N HN 0.493 nan 8.380 nan 0.000 0.428 40 K N -0.966 119.486 120.400 0.086 0.000 2.062 40 K HA -0.192 4.127 4.320 -0.002 0.000 0.205 40 K C 1.943 178.597 176.600 0.091 0.000 1.051 40 K CA 1.024 57.370 56.287 0.098 0.000 0.941 40 K CB -0.359 32.230 32.500 0.148 0.000 0.719 40 K HN 0.283 nan 8.250 nan 0.000 0.440 41 Y N 1.362 121.660 120.300 -0.002 0.000 2.181 41 Y HA -0.215 4.334 4.550 -0.001 0.000 0.288 41 Y C 2.273 178.082 175.900 -0.152 0.000 1.146 41 Y CA 1.906 59.881 58.100 -0.208 0.000 1.164 41 Y CB -0.240 38.101 38.460 -0.199 0.000 0.982 41 Y HN 0.065 nan 8.280 nan 0.000 0.515 42 S N 0.174 115.867 115.700 -0.011 0.000 2.359 42 S HA -0.226 4.243 4.470 -0.002 0.000 0.224 42 S C 1.771 176.291 174.600 -0.133 0.000 1.035 42 S CA 1.563 59.708 58.200 -0.091 0.000 1.018 42 S CB -0.338 62.838 63.200 -0.041 0.000 0.876 42 S HN 0.569 nan 8.310 nan 0.000 0.448 43 E N 0.970 121.118 120.200 -0.087 0.000 2.026 43 E HA -0.230 4.118 4.350 -0.002 0.000 0.206 43 E C 2.198 178.725 176.600 -0.122 0.000 1.028 43 E CA 1.227 57.578 56.400 -0.080 0.000 0.845 43 E CB -0.204 29.470 29.700 -0.043 0.000 0.772 43 E HN 0.253 nan 8.360 nan 0.000 0.462 44 K N 0.333 120.641 120.400 -0.152 0.000 2.211 44 K HA -0.088 4.230 4.320 -0.002 0.000 0.203 44 K C 1.405 177.854 176.600 -0.252 0.000 1.050 44 K CA 1.369 57.554 56.287 -0.170 0.000 0.945 44 K CB 0.130 32.548 32.500 -0.137 0.000 0.732 44 K HN 0.085 nan 8.250 nan 0.000 0.451 45 T N -1.175 113.139 114.554 -0.400 0.000 2.985 45 T HA 0.167 4.515 4.350 -0.002 0.000 0.254 45 T C 0.922 175.449 174.700 -0.289 0.000 1.021 45 T CA 0.535 62.369 62.100 -0.444 0.000 0.957 45 T CB 0.545 68.879 68.868 -0.890 0.000 1.047 45 T HN 0.433 nan 8.240 nan 0.000 0.511 46 G N 1.764 110.425 108.800 -0.231 0.000 2.212 46 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.266 46 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.266 46 G C 0.266 175.090 174.900 -0.126 0.000 0.978 46 G CA 0.318 45.332 45.100 -0.144 0.000 0.632 46 G HN 0.555 nan 8.290 nan 0.000 0.537 47 V N 1.335 121.149 119.914 -0.166 0.000 2.530 47 V HA 0.384 4.503 4.120 -0.002 0.000 0.282 47 V C 0.887 176.946 176.094 -0.059 0.000 1.048 47 V CA -0.442 61.808 62.300 -0.083 0.000 0.997 47 V CB 1.669 33.484 31.823 -0.012 0.000 0.987 47 V HN 0.321 nan 8.190 nan 0.000 0.477 48 K N 3.687 124.054 120.400 -0.055 0.000 2.276 48 K HA 0.492 4.811 4.320 -0.002 0.000 0.285 48 K C -1.201 175.333 176.600 -0.111 0.000 1.062 48 K CA -0.315 55.931 56.287 -0.069 0.000 0.918 48 K CB 1.205 33.672 32.500 -0.055 0.000 1.055 48 K HN 0.553 nan 8.250 nan 0.000 0.477 49 V N 5.057 124.874 119.914 -0.161 0.000 2.378 49 V HA 0.210 4.328 4.120 -0.002 0.000 0.288 49 V C -0.571 175.388 176.094 -0.226 0.000 1.016 49 V CA -1.184 60.934 62.300 -0.304 0.000 0.840 49 V CB 1.375 32.833 31.823 -0.608 0.000 0.994 49 V HN 0.719 nan 8.190 nan 0.000 0.431 50 N N 3.394 121.976 118.700 -0.196 0.000 2.426 50 N HA 0.447 5.186 4.740 -0.002 0.000 0.275 50 N C -0.595 174.810 175.510 -0.175 0.000 1.019 50 N CA -0.302 52.657 53.050 -0.151 0.000 0.941 50 N CB 2.254 40.664 38.487 -0.128 0.000 1.123 50 N HN 0.407 nan 8.380 nan 0.000 0.486 51 V N 3.354 123.203 119.914 -0.108 0.000 2.275 51 V HA 0.239 4.357 4.120 -0.002 0.000 0.272 51 V C -0.030 176.092 176.094 0.047 0.000 1.028 51 V CA -0.921 61.345 62.300 -0.057 0.000 0.810 51 V CB 0.087 31.873 31.823 -0.061 0.000 1.043 51 V HN 0.507 nan 8.190 nan 0.000 0.453 52 N N 5.463 124.077 118.700 -0.143 0.000 2.499 52 N HA 0.631 5.370 4.740 -0.002 0.000 0.281 52 N C -0.698 174.805 175.510 -0.012 0.000 1.098 52 N CA -0.065 52.879 53.050 -0.177 0.000 0.979 52 N CB 2.191 40.334 38.487 -0.574 0.000 1.121 52 N HN 0.622 nan 8.380 nan 0.000 0.466 53 F N -1.508 118.409 119.950 -0.055 0.000 2.645 53 F HA 0.850 5.375 4.527 -0.003 0.000 0.310 53 F C 0.172 176.096 175.800 0.206 0.000 1.102 53 F CA -0.723 57.289 58.000 0.020 0.000 0.952 53 F CB 1.432 40.423 39.000 -0.014 0.000 1.326 53 F HN 0.673 nan 8.300 nan 0.000 0.456 54 G N 0.598 109.693 108.800 0.492 0.000 2.347 54 G HA2 0.283 4.242 3.960 -0.002 0.000 0.341 54 G HA3 0.283 4.242 3.960 -0.002 0.000 0.341 54 G C -3.541 171.682 174.900 0.538 0.000 1.287 54 G CA -1.075 44.286 45.100 0.435 0.000 0.984 54 G HN 0.579 nan 8.290 nan 0.000 0.526 55 P HA 0.124 nan 4.420 nan 0.000 0.264 55 P C 0.952 178.121 177.300 -0.218 0.000 1.183 55 P CA 0.244 63.404 63.100 0.099 0.000 0.763 55 P CB 0.818 32.540 31.700 0.037 0.000 0.807 56 Q N 3.868 123.448 119.800 -0.367 0.000 2.096 56 Q HA -0.307 4.031 4.340 -0.002 0.000 0.208 56 Q C 1.762 177.174 176.000 -0.980 0.000 0.993 56 Q CA 2.460 57.641 55.803 -1.037 0.000 0.862 56 Q CB -0.598 27.772 28.738 -0.613 0.000 0.915 56 Q HN 0.533 nan 8.270 nan 0.000 0.416 57 A N 0.096 122.620 122.820 -0.493 0.000 2.019 57 A HA -0.185 4.133 4.320 -0.002 0.000 0.219 57 A C 2.160 179.617 177.584 -0.212 0.000 1.164 57 A CA 1.930 53.785 52.037 -0.303 0.000 0.644 57 A CB -0.967 17.918 19.000 -0.192 0.000 0.805 57 A HN 0.722 nan 8.150 nan 0.000 0.449 58 T N -3.668 110.748 114.554 -0.230 0.000 3.023 58 T HA -0.091 4.258 4.350 -0.002 0.000 0.266 58 T C 1.446 176.197 174.700 0.085 0.000 1.093 58 T CA 1.046 63.118 62.100 -0.047 0.000 1.129 58 T CB -0.427 68.459 68.868 0.031 0.000 0.899 58 T HN 0.904 nan 8.240 nan 0.000 0.491 59 W N -1.344 120.038 121.300 0.136 0.000 2.714 59 W HA 0.407 5.065 4.660 -0.004 0.000 0.353 59 W C 1.106 177.687 176.519 0.104 0.000 0.999 59 W CA -0.907 56.543 57.345 0.175 0.000 1.629 59 W CB -0.651 29.011 29.460 0.337 0.000 1.106 59 W HN 0.070 nan 8.180 nan 0.000 0.545 60 F N 3.573 123.410 119.950 -0.187 0.000 2.120 60 F HA -0.207 4.319 4.527 -0.003 0.000 0.300 60 F C 2.274 178.033 175.800 -0.068 0.000 1.095 60 F CA 2.239 60.121 58.000 -0.197 0.000 1.249 60 F CB -0.182 38.573 39.000 -0.408 0.000 0.995 60 F HN -0.262 nan 8.300 nan 0.000 0.480 61 E N 0.537 120.654 120.200 -0.138 0.000 2.046 61 E HA -0.168 4.180 4.350 -0.002 0.000 0.190 61 E C 2.183 178.697 176.600 -0.142 0.000 0.982 61 E CA 1.229 57.505 56.400 -0.207 0.000 0.800 61 E CB -0.439 29.223 29.700 -0.063 0.000 0.756 61 E HN 0.489 nan 8.360 nan 0.000 0.449 62 K N 1.022 121.407 120.400 -0.024 0.000 2.063 62 K HA -0.077 4.242 4.320 -0.002 0.000 0.208 62 K C 2.223 178.760 176.600 -0.106 0.000 1.048 62 K CA 1.271 57.573 56.287 0.024 0.000 0.928 62 K CB -0.205 32.405 32.500 0.184 0.000 0.713 62 K HN 0.037 nan 8.250 nan 0.000 0.442 63 A N 1.912 124.509 122.820 -0.371 0.000 1.972 63 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 63 A C 1.882 179.411 177.584 -0.090 0.000 1.169 63 A CA 1.394 52.983 52.037 -0.748 0.000 0.635 63 A CB -0.272 18.267 19.000 -0.769 0.000 0.810 63 A HN 0.184 nan 8.150 nan 0.000 0.446 64 K N -0.409 119.924 120.400 -0.112 0.000 2.283 64 K HA -0.094 4.225 4.320 -0.002 0.000 0.202 64 K C 1.745 178.343 176.600 -0.004 0.000 1.048 64 K CA 1.350 57.599 56.287 -0.063 0.000 0.948 64 K CB -0.071 32.174 32.500 -0.425 0.000 0.742 64 K HN 0.469 nan 8.250 nan 0.000 0.458 65 K N 0.370 120.754 120.400 -0.026 0.000 2.211 65 K HA -0.081 4.238 4.320 -0.002 0.000 0.201 65 K C 0.565 177.196 176.600 0.051 0.000 1.052 65 K CA 1.421 57.714 56.287 0.011 0.000 0.973 65 K CB 0.318 32.824 32.500 0.010 0.000 0.766 65 K HN 0.199 nan 8.250 nan 0.000 0.466 66 D N -1.437 119.011 120.400 0.082 0.000 2.640 66 D HA 0.086 4.724 4.640 -0.002 0.000 0.282 66 D C -0.492 175.936 176.300 0.214 0.000 1.558 66 D CA -0.477 53.601 54.000 0.129 0.000 0.820 66 D CB -0.306 40.577 40.800 0.138 0.000 1.243 66 D HN -0.001 nan 8.370 nan 0.000 0.456 67 A N 0.499 123.448 122.820 0.215 0.000 2.492 67 A HA 0.298 4.617 4.320 -0.002 0.000 0.254 67 A C 0.717 178.475 177.584 0.290 0.000 1.091 67 A CA 0.147 52.389 52.037 0.342 0.000 0.768 67 A CB 0.420 19.536 19.000 0.195 0.000 1.028 67 A HN 0.171 nan 8.150 nan 0.000 0.498 68 D N 1.205 121.765 120.400 0.268 0.000 2.379 68 D HA 0.210 4.848 4.640 -0.002 0.000 0.218 68 D C 0.151 176.591 176.300 0.234 0.000 1.006 68 D CA 1.129 55.226 54.000 0.161 0.000 0.893 68 D CB 0.357 41.218 40.800 0.102 0.000 1.019 68 D HN 0.583 nan 8.370 nan 0.000 0.503 69 I N 1.351 122.096 120.570 0.292 0.000 2.607 69 I HA 0.252 4.421 4.170 -0.002 0.000 0.290 69 I C -0.946 175.280 176.117 0.182 0.000 1.129 69 I CA -0.652 60.820 61.300 0.286 0.000 1.042 69 I CB 2.871 41.017 38.000 0.243 0.000 1.242 69 I HN -0.337 nan 8.210 nan 0.000 0.421 70 L N 5.975 127.198 121.223 0.001 0.000 2.282 70 L HA 0.538 4.876 4.340 -0.002 0.000 0.288 70 L C -0.640 176.182 176.870 -0.080 0.000 1.033 70 L CA -0.661 54.045 54.840 -0.223 0.000 0.807 70 L CB 1.039 42.746 42.059 -0.586 0.000 1.209 70 L HN 0.456 nan 8.230 nan 0.000 0.423 71 F N 0.732 120.606 119.950 -0.125 0.000 2.483 71 F HA 0.964 5.489 4.527 -0.003 0.000 0.329 71 F C 0.240 175.972 175.800 -0.113 0.000 1.064 71 F CA -0.870 57.026 58.000 -0.174 0.000 0.986 71 F CB 1.489 40.464 39.000 -0.042 0.000 1.218 71 F HN 0.361 nan 8.300 nan 0.000 0.484 72 G N -0.440 108.301 108.800 -0.099 0.000 2.574 72 G HA2 0.571 4.529 3.960 -0.002 0.000 0.299 72 G HA3 0.571 4.529 3.960 -0.002 0.000 0.299 72 G C -0.765 174.216 174.900 0.135 0.000 1.298 72 G CA -0.697 44.389 45.100 -0.024 0.000 0.952 72 G HN 1.097 nan 8.290 nan 0.000 0.477 73 A N -0.293 122.656 122.820 0.216 0.000 2.348 73 A HA 0.641 4.960 4.320 -0.002 0.000 0.224 73 A C 1.050 178.720 177.584 0.144 0.000 1.227 73 A CA 1.060 53.279 52.037 0.303 0.000 0.885 73 A CB -0.262 18.975 19.000 0.396 0.000 0.933 73 A HN 1.909 nan 8.150 nan 0.000 0.506 74 S N -2.481 113.288 115.700 0.115 0.000 2.636 74 S HA 0.253 4.721 4.470 -0.002 0.000 0.266 74 S C -0.058 174.583 174.600 0.067 0.000 1.147 74 S CA 0.066 58.311 58.200 0.075 0.000 0.815 74 S CB 0.424 63.693 63.200 0.115 0.000 1.119 74 S HN 0.013 nan 8.310 nan 0.000 0.470 75 D N 0.354 120.790 120.400 0.060 0.000 2.120 75 D HA -0.096 4.542 4.640 -0.002 0.000 0.202 75 D C 1.796 178.125 176.300 0.049 0.000 0.972 75 D CA 1.951 55.976 54.000 0.041 0.000 0.837 75 D CB 0.018 40.838 40.800 0.035 0.000 0.989 75 D HN 0.683 nan 8.370 nan 0.000 0.469 76 Q N 0.816 120.655 119.800 0.066 0.000 2.226 76 Q HA -0.113 4.226 4.340 -0.002 0.000 0.204 76 Q C 1.977 178.019 176.000 0.070 0.000 0.975 76 Q CA 2.110 57.952 55.803 0.064 0.000 0.866 76 Q CB -0.764 28.016 28.738 0.070 0.000 0.915 76 Q HN 0.188 nan 8.270 nan 0.000 0.440 77 S N -0.038 115.717 115.700 0.091 0.000 2.406 77 S HA 0.206 4.675 4.470 -0.002 0.000 0.224 77 S C 2.169 176.817 174.600 0.079 0.000 1.030 77 S CA 0.300 58.559 58.200 0.099 0.000 0.958 77 S CB -0.571 62.716 63.200 0.145 0.000 0.811 77 S HN 0.507 nan 8.310 nan 0.000 0.489 78 A N 1.884 124.739 122.820 0.058 0.000 1.933 78 A HA 0.111 4.429 4.320 -0.002 0.000 0.218 78 A C 2.200 179.799 177.584 0.025 0.000 1.175 78 A CA 1.448 53.499 52.037 0.024 0.000 0.628 78 A CB -0.858 18.131 19.000 -0.018 0.000 0.814 78 A HN 0.478 nan 8.150 nan 0.000 0.444 79 L N -0.209 121.033 121.223 0.032 0.000 2.017 79 L HA -0.063 4.276 4.340 -0.002 0.000 0.208 79 L C 2.708 179.606 176.870 0.046 0.000 1.073 79 L CA 2.163 57.024 54.840 0.035 0.000 0.745 79 L CB -0.817 41.262 42.059 0.033 0.000 0.894 79 L HN 0.346 nan 8.230 nan 0.000 0.432 80 A N -0.284 122.563 122.820 0.045 0.000 1.883 80 A HA -0.208 4.110 4.320 -0.002 0.000 0.217 80 A C 2.281 179.896 177.584 0.051 0.000 1.186 80 A CA 2.277 54.336 52.037 0.037 0.000 0.624 80 A CB -0.906 18.111 19.000 0.029 0.000 0.822 80 A HN 0.504 nan 8.150 nan 0.000 0.444 81 I N -0.387 120.230 120.570 0.080 0.000 2.202 81 I HA -0.242 3.927 4.170 -0.002 0.000 0.242 81 I C 2.957 179.228 176.117 0.257 0.000 1.091 81 I CA 1.030 62.422 61.300 0.153 0.000 1.368 81 I CB -0.344 37.781 38.000 0.209 0.000 1.058 81 I HN 0.346 nan 8.210 nan 0.000 0.410 82 A N 0.016 122.912 122.820 0.127 0.000 1.978 82 A HA -0.190 4.129 4.320 -0.002 0.000 0.220 82 A C 2.420 180.135 177.584 0.218 0.000 1.170 82 A CA 2.096 54.180 52.037 0.078 0.000 0.636 82 A CB -0.638 18.348 19.000 -0.023 0.000 0.810 82 A HN 0.410 nan 8.150 nan 0.000 0.448 83 S N 0.183 115.980 115.700 0.162 0.000 2.453 83 S HA -0.091 4.377 4.470 -0.002 0.000 0.231 83 S C 1.119 175.809 174.600 0.150 0.000 1.005 83 S CA 1.073 59.356 58.200 0.139 0.000 0.949 83 S CB -0.289 62.957 63.200 0.076 0.000 0.774 83 S HN 0.584 nan 8.310 nan 0.000 0.510 84 D N 0.527 121.019 120.400 0.152 0.000 2.371 84 D HA 0.052 4.690 4.640 -0.002 0.000 0.221 84 D C 0.459 176.808 176.300 0.082 0.000 0.986 84 D CA 0.563 54.575 54.000 0.020 0.000 0.899 84 D CB -0.165 40.494 40.800 -0.234 0.000 0.902 84 D HN 0.416 nan 8.370 nan 0.000 0.530 85 F N -0.104 119.972 119.950 0.211 0.000 2.641 85 F HA 0.282 4.807 4.527 -0.004 0.000 0.302 85 F C 1.894 177.814 175.800 0.200 0.000 1.098 85 F CA -0.084 58.061 58.000 0.242 0.000 1.318 85 F CB 0.250 39.403 39.000 0.254 0.000 1.035 85 F HN -0.055 nan 8.300 nan 0.000 0.551 86 G N 1.756 110.712 108.800 0.261 0.000 2.574 86 G HA2 -0.444 3.515 3.960 -0.002 0.000 0.286 86 G HA3 -0.444 3.515 3.960 -0.002 0.000 0.286 86 G C 0.844 175.862 174.900 0.197 0.000 1.212 86 G CA 0.666 45.875 45.100 0.182 0.000 0.979 86 G HN 0.396 nan 8.290 nan 0.000 0.557 87 K N 0.934 121.424 120.400 0.149 0.000 2.417 87 K HA 0.380 4.699 4.320 -0.002 0.000 0.196 87 K C 1.251 177.918 176.600 0.111 0.000 1.023 87 K CA 1.147 57.506 56.287 0.119 0.000 1.122 87 K CB 0.267 32.810 32.500 0.071 0.000 0.850 87 K HN 0.319 nan 8.250 nan 0.000 0.521 88 D N 0.471 120.977 120.400 0.177 0.000 2.178 88 D HA -0.050 4.588 4.640 -0.002 0.000 0.201 88 D C -0.222 176.030 176.300 -0.080 0.000 0.980 88 D CA 1.067 55.131 54.000 0.106 0.000 0.842 88 D CB 0.037 41.014 40.800 0.296 0.000 0.948 88 D HN 0.213 nan 8.370 nan 0.000 0.472 89 F N -0.906 119.090 119.950 0.075 0.000 2.654 89 F HA 0.314 4.838 4.527 -0.004 0.000 0.334 89 F C 0.257 176.084 175.800 0.045 0.000 1.078 89 F CA -1.166 56.854 58.000 0.034 0.000 0.986 89 F CB 1.529 40.527 39.000 -0.003 0.000 1.362 89 F HN -0.419 nan 8.300 nan 0.000 0.498 90 N N 0.393 119.229 118.700 0.228 0.000 2.623 90 N HA 0.300 5.038 4.740 -0.002 0.000 0.256 90 N C 0.609 176.193 175.510 0.124 0.000 1.045 90 N CA -0.350 52.782 53.050 0.136 0.000 0.863 90 N CB 1.328 39.859 38.487 0.074 0.000 1.182 90 N HN 0.554 nan 8.380 nan 0.000 0.523 91 V N 1.054 121.038 119.914 0.116 0.000 2.636 91 V HA -0.257 3.861 4.120 -0.002 0.000 0.258 91 V C 1.964 178.091 176.094 0.055 0.000 1.092 91 V CA 2.206 64.555 62.300 0.082 0.000 1.110 91 V CB -1.096 30.769 31.823 0.071 0.000 0.685 91 V HN 0.690 nan 8.190 nan 0.000 0.481 92 S N 0.127 115.857 115.700 0.050 0.000 2.515 92 S HA -0.017 4.451 4.470 -0.002 0.000 0.231 92 S C 1.547 176.162 174.600 0.026 0.000 0.987 92 S CA 0.890 59.110 58.200 0.032 0.000 0.936 92 S CB -0.550 62.667 63.200 0.028 0.000 0.766 92 S HN 0.783 nan 8.310 nan 0.000 0.528 93 K N 0.727 121.150 120.400 0.038 0.000 2.410 93 K HA 0.353 4.672 4.320 -0.002 0.000 0.200 93 K C -0.275 176.337 176.600 0.020 0.000 1.023 93 K CA -0.197 56.108 56.287 0.030 0.000 1.149 93 K CB 0.006 32.531 32.500 0.043 0.000 0.859 93 K HN 0.430 nan 8.250 nan 0.000 0.514 94 I N 2.946 123.523 120.570 0.012 0.000 2.668 94 I HA -0.079 4.089 4.170 -0.002 0.000 0.285 94 I C 0.183 176.277 176.117 -0.038 0.000 1.168 94 I CA 0.458 61.749 61.300 -0.016 0.000 1.424 94 I CB 0.337 38.325 38.000 -0.020 0.000 1.377 94 I HN -0.108 nan 8.210 nan 0.000 0.560 95 K N 8.311 128.670 120.400 -0.067 0.000 2.389 95 K HA 0.401 4.719 4.320 -0.002 0.000 0.261 95 K C -2.537 173.988 176.600 -0.125 0.000 1.014 95 K CA -1.977 54.260 56.287 -0.083 0.000 0.920 95 K CB 1.184 33.636 32.500 -0.079 0.000 1.149 95 K HN 0.155 nan 8.250 nan 0.000 0.444 96 P HA 0.212 nan 4.420 nan 0.000 0.276 96 P C 0.258 177.486 177.300 -0.121 0.000 1.243 96 P CA -0.194 62.855 63.100 -0.085 0.000 0.768 96 P CB 0.779 32.462 31.700 -0.029 0.000 0.856 97 L N 1.947 123.081 121.223 -0.148 0.000 2.653 97 L HA 0.274 4.612 4.340 -0.002 0.000 0.230 97 L C 0.050 176.487 176.870 -0.722 0.000 1.055 97 L CA 0.462 55.057 54.840 -0.408 0.000 0.880 97 L CB 0.119 41.949 42.059 -0.383 0.000 1.195 97 L HN 0.315 nan 8.230 nan 0.000 0.492 98 Y N -0.923 119.389 120.300 0.020 0.000 2.677 98 Y HA 0.532 5.082 4.550 -0.001 0.000 0.334 98 Y C -0.638 175.453 175.900 0.319 0.000 1.154 98 Y CA -1.496 56.628 58.100 0.041 0.000 1.070 98 Y CB 1.774 40.146 38.460 -0.147 0.000 1.294 98 Y HN -0.075 nan 8.280 nan 0.000 0.475 99 F N -0.183 120.022 119.950 0.425 0.000 2.626 99 F HA 0.944 5.472 4.527 0.001 0.000 0.311 99 F C -1.183 174.738 175.800 0.202 0.000 1.088 99 F CA -1.095 57.089 58.000 0.306 0.000 0.949 99 F CB 1.862 40.967 39.000 0.176 0.000 1.322 99 F HN 0.432 nan 8.300 nan 0.000 0.461 100 R N 1.073 121.712 120.500 0.232 0.000 2.739 100 R HA 0.367 4.705 4.340 -0.002 0.000 0.271 100 R C -1.324 175.146 176.300 0.283 0.000 1.010 100 R CA -0.621 55.508 56.100 0.048 0.000 0.897 100 R CB 1.363 31.340 30.300 -0.539 0.000 1.236 100 R HN 0.889 nan 8.270 nan 0.000 0.466 101 E N 1.808 122.169 120.200 0.269 0.000 2.349 101 E HA 0.495 4.843 4.350 -0.002 0.000 0.262 101 E C -0.657 176.078 176.600 0.226 0.000 1.088 101 E CA -0.533 55.921 56.400 0.089 0.000 0.899 101 E CB 1.165 30.807 29.700 -0.096 0.000 1.044 101 E HN 0.662 nan 8.360 nan 0.000 0.420 102 A N 2.668 125.550 122.820 0.104 0.000 2.351 102 A HA 0.535 4.853 4.320 -0.002 0.000 0.257 102 A C 0.440 177.924 177.584 -0.168 0.000 1.087 102 A CA -0.426 51.525 52.037 -0.143 0.000 0.798 102 A CB -0.059 18.720 19.000 -0.370 0.000 1.033 102 A HN 0.683 nan 8.150 nan 0.000 0.488 103 I N -1.825 118.600 120.570 -0.243 0.000 3.174 103 I HA 0.707 4.876 4.170 -0.002 0.000 0.313 103 I C -0.982 174.995 176.117 -0.233 0.000 1.155 103 I CA -1.204 59.980 61.300 -0.192 0.000 0.977 103 I CB 2.067 39.969 38.000 -0.162 0.000 1.248 103 I HN 0.449 nan 8.210 nan 0.000 0.453 104 I N 3.078 123.555 120.570 -0.155 0.000 2.336 104 I HA 0.362 4.531 4.170 -0.002 0.000 0.292 104 I C -0.927 175.100 176.117 -0.150 0.000 0.991 104 I CA -0.631 60.589 61.300 -0.133 0.000 1.227 104 I CB 1.639 39.614 38.000 -0.040 0.000 1.366 104 I HN 0.350 nan 8.210 nan 0.000 0.466 105 L N 7.186 128.277 121.223 -0.219 0.000 2.265 105 L HA 0.447 4.785 4.340 -0.002 0.000 0.289 105 L C 0.457 177.362 176.870 0.058 0.000 1.033 105 L CA 0.187 54.905 54.840 -0.202 0.000 0.814 105 L CB 1.227 42.958 42.059 -0.548 0.000 1.203 105 L HN 0.753 nan 8.230 nan 0.000 0.423 106 T N 1.080 115.734 114.554 0.166 0.000 2.948 106 T HA 0.515 4.863 4.350 -0.002 0.000 0.285 106 T C 0.053 174.995 174.700 0.403 0.000 1.019 106 T CA -0.989 61.277 62.100 0.277 0.000 1.013 106 T CB 1.123 70.066 68.868 0.125 0.000 1.117 106 T HN 0.434 nan 8.240 nan 0.000 0.533 107 Q N 1.227 121.166 119.800 0.232 0.000 2.432 107 Q HA 0.170 4.509 4.340 -0.002 0.000 0.264 107 Q C 0.161 176.223 176.000 0.103 0.000 1.035 107 Q CA -0.162 55.695 55.803 0.091 0.000 0.908 107 Q CB 0.409 29.094 28.738 -0.088 0.000 1.280 107 Q HN 0.521 nan 8.270 nan 0.000 0.455 108 K N 0.518 120.971 120.400 0.089 0.000 2.504 108 K HA -0.027 4.292 4.320 -0.002 0.000 0.278 108 K C 0.978 177.605 176.600 0.044 0.000 1.025 108 K CA 1.231 57.562 56.287 0.073 0.000 1.093 108 K CB -0.266 32.269 32.500 0.059 0.000 0.873 108 K HN 0.928 nan 8.250 nan 0.000 0.483 109 G N 2.903 111.729 108.800 0.043 0.000 2.176 109 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.253 109 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.253 109 G C 0.325 175.240 174.900 0.025 0.000 0.979 109 G CA 0.328 45.444 45.100 0.027 0.000 0.641 109 G HN 0.735 nan 8.290 nan 0.000 0.530 110 N N -0.356 118.365 118.700 0.035 0.000 2.667 110 N HA -0.150 4.588 4.740 -0.002 0.000 0.263 110 N C -0.240 175.279 175.510 0.014 0.000 1.038 110 N CA 1.261 54.329 53.050 0.030 0.000 0.749 110 N CB -0.200 38.303 38.487 0.028 0.000 0.892 110 N HN 0.421 nan 8.380 nan 0.000 0.546 111 P HA -0.151 nan 4.420 nan 0.000 0.219 111 P C 1.329 178.626 177.300 -0.006 0.000 1.146 111 P CA 1.061 64.159 63.100 -0.003 0.000 0.808 111 P CB 0.125 31.818 31.700 -0.012 0.000 0.779 112 L N -1.312 119.907 121.223 -0.006 0.000 2.591 112 L HA 0.158 4.496 4.340 -0.002 0.000 0.228 112 L C 0.400 177.267 176.870 -0.005 0.000 1.133 112 L CA -0.070 54.764 54.840 -0.011 0.000 0.880 112 L CB -0.639 41.409 42.059 -0.019 0.000 1.033 112 L HN -0.145 nan 8.230 nan 0.000 0.450 113 K N 0.883 121.284 120.400 0.001 0.000 3.148 113 K HA -0.165 4.154 4.320 -0.002 0.000 0.267 113 K C -0.184 176.420 176.600 0.005 0.000 0.996 113 K CA 0.685 56.975 56.287 0.004 0.000 0.737 113 K CB -2.137 30.364 32.500 0.002 0.000 1.308 113 K HN 0.341 nan 8.250 nan 0.000 0.470 114 I N 1.511 122.085 120.570 0.007 0.000 2.533 114 I HA -0.061 4.108 4.170 -0.002 0.000 0.284 114 I C 1.644 177.769 176.117 0.013 0.000 1.109 114 I CA 0.234 61.540 61.300 0.009 0.000 1.412 114 I CB 0.520 38.526 38.000 0.010 0.000 1.396 114 I HN 0.000 nan 8.210 nan 0.000 0.543 115 K N 4.535 124.945 120.400 0.016 0.000 2.354 115 K HA 0.387 4.705 4.320 -0.002 0.000 0.194 115 K C 0.634 177.246 176.600 0.021 0.000 1.045 115 K CA 0.135 56.432 56.287 0.017 0.000 1.026 115 K CB 0.978 33.488 32.500 0.017 0.000 0.866 115 K HN 0.900 nan 8.250 nan 0.000 0.530 116 G N -0.188 108.631 108.800 0.031 0.000 2.336 116 G HA2 0.086 4.044 3.960 -0.002 0.000 0.286 116 G HA3 0.086 4.044 3.960 -0.002 0.000 0.286 116 G C 0.099 175.045 174.900 0.077 0.000 1.269 116 G CA -0.773 44.351 45.100 0.039 0.000 0.873 116 G HN -0.053 nan 8.290 nan 0.000 0.494 117 L N 0.204 121.484 121.223 0.096 0.000 2.044 117 L HA 0.022 4.360 4.340 -0.002 0.000 0.205 117 L C 2.982 179.981 176.870 0.215 0.000 1.075 117 L CA 1.412 56.366 54.840 0.191 0.000 0.747 117 L CB -0.380 41.736 42.059 0.094 0.000 0.903 117 L HN 0.528 nan 8.230 nan 0.000 0.435 118 K N -0.270 120.204 120.400 0.122 0.000 2.147 118 K HA -0.219 4.099 4.320 -0.002 0.000 0.205 118 K C 1.636 178.296 176.600 0.100 0.000 1.049 118 K CA 1.520 57.874 56.287 0.111 0.000 0.936 118 K CB -0.168 32.372 32.500 0.066 0.000 0.722 118 K HN 0.193 nan 8.250 nan 0.000 0.446 119 D N 1.049 121.495 120.400 0.077 0.000 2.144 119 D HA -0.066 4.572 4.640 -0.002 0.000 0.200 119 D C 1.798 178.116 176.300 0.031 0.000 0.978 119 D CA 0.713 54.740 54.000 0.045 0.000 0.833 119 D CB 0.050 40.869 40.800 0.032 0.000 0.961 119 D HN 0.043 nan 8.370 nan 0.000 0.470 120 L N 0.047 121.298 121.223 0.047 0.000 2.042 120 L HA -0.166 4.172 4.340 -0.002 0.000 0.210 120 L C 2.503 179.318 176.870 -0.092 0.000 1.076 120 L CA 1.259 56.066 54.840 -0.055 0.000 0.749 120 L CB -0.465 41.531 42.059 -0.105 0.000 0.893 120 L HN 0.037 nan 8.230 nan 0.000 0.432 121 A N 0.076 122.939 122.820 0.072 0.000 1.933 121 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 121 A C 1.972 179.573 177.584 0.028 0.000 1.175 121 A CA 1.819 53.911 52.037 0.092 0.000 0.628 121 A CB -0.447 18.698 19.000 0.242 0.000 0.814 121 A HN 0.456 nan 8.150 nan 0.000 0.444 122 N N -0.037 118.681 118.700 0.029 0.000 2.416 122 N HA 0.022 4.760 4.740 -0.002 0.000 0.177 122 N C 0.430 175.935 175.510 -0.009 0.000 1.036 122 N CA 0.673 53.731 53.050 0.015 0.000 0.901 122 N CB 0.027 38.528 38.487 0.023 0.000 0.976 122 N HN 0.541 nan 8.380 nan 0.000 0.444 123 K N 0.816 121.200 120.400 -0.026 0.000 2.132 123 K HA 0.312 4.630 4.320 -0.002 0.000 0.241 123 K C -0.182 176.382 176.600 -0.060 0.000 1.000 123 K CA -0.551 55.713 56.287 -0.038 0.000 0.911 123 K CB 1.049 33.528 32.500 -0.036 0.000 1.093 123 K HN -0.226 nan 8.250 nan 0.000 0.460 124 K N 1.759 122.125 120.400 -0.056 0.000 2.250 124 K HA 0.182 4.500 4.320 -0.002 0.000 0.285 124 K C -0.813 175.738 176.600 -0.082 0.000 1.097 124 K CA -0.353 55.893 56.287 -0.068 0.000 0.913 124 K CB 0.504 32.973 32.500 -0.053 0.000 1.179 124 K HN 0.371 nan 8.250 nan 0.000 0.462 125 V N -0.241 119.605 119.914 -0.114 0.000 3.087 125 V HA 0.538 4.657 4.120 -0.002 0.000 0.306 125 V C -0.915 175.081 176.094 -0.163 0.000 1.187 125 V CA -1.377 60.849 62.300 -0.125 0.000 0.999 125 V CB 2.041 33.787 31.823 -0.128 0.000 1.049 125 V HN 0.552 nan 8.190 nan 0.000 0.431 126 R N 2.439 122.853 120.500 -0.145 0.000 2.295 126 R HA 0.773 5.112 4.340 -0.002 0.000 0.324 126 R C -1.144 175.053 176.300 -0.171 0.000 0.968 126 R CA -0.455 55.546 56.100 -0.165 0.000 0.837 126 R CB 1.715 31.937 30.300 -0.131 0.000 1.133 126 R HN 0.748 nan 8.270 nan 0.000 0.450 127 I N 3.241 123.659 120.570 -0.253 0.000 2.433 127 I HA 0.328 4.497 4.170 -0.002 0.000 0.292 127 I C -0.036 175.927 176.117 -0.257 0.000 1.001 127 I CA -1.283 59.864 61.300 -0.254 0.000 1.119 127 I CB 2.019 39.758 38.000 -0.435 0.000 1.289 127 I HN 0.242 nan 8.210 nan 0.000 0.438 128 V N 4.753 124.584 119.914 -0.138 0.000 2.435 128 V HA 0.781 4.900 4.120 -0.002 0.000 0.290 128 V C -0.109 175.945 176.094 -0.067 0.000 1.030 128 V CA -0.778 61.420 62.300 -0.170 0.000 0.881 128 V CB 1.361 33.069 31.823 -0.192 0.000 0.983 128 V HN 0.573 nan 8.190 nan 0.000 0.445 129 V N 1.552 121.395 119.914 -0.118 0.000 2.789 129 V HA 0.797 4.916 4.120 -0.002 0.000 0.311 129 V C -2.993 173.178 176.094 0.129 0.000 1.073 129 V CA -2.625 59.711 62.300 0.060 0.000 0.921 129 V CB 2.107 33.988 31.823 0.097 0.000 1.009 129 V HN 0.728 nan 8.190 nan 0.000 0.426 130 P HA 0.489 nan 4.420 nan 0.000 0.282 130 P C -0.856 176.603 177.300 0.264 0.000 1.274 130 P CA 0.268 63.480 63.100 0.188 0.000 0.770 130 P CB 0.597 32.410 31.700 0.187 0.000 0.867 131 E N 1.973 122.337 120.200 0.272 0.000 2.263 131 E HA 0.267 4.616 4.350 -0.002 0.000 0.268 131 E C 1.077 177.766 176.600 0.148 0.000 0.884 131 E CA -0.622 55.927 56.400 0.250 0.000 0.766 131 E CB 2.096 31.992 29.700 0.327 0.000 1.196 131 E HN 0.442 nan 8.360 nan 0.000 0.416 132 G N 1.906 110.772 108.800 0.110 0.000 2.471 132 G HA2 -0.044 3.914 3.960 -0.002 0.000 0.219 132 G HA3 -0.044 3.914 3.960 -0.002 0.000 0.219 132 G C 0.925 175.844 174.900 0.031 0.000 1.125 132 G CA 0.593 45.734 45.100 0.068 0.000 0.775 132 G HN 0.751 nan 8.290 nan 0.000 0.548 133 A N -1.343 121.485 122.820 0.014 0.000 2.798 133 A HA 0.111 4.429 4.320 -0.002 0.000 0.282 133 A C 2.163 179.736 177.584 -0.018 0.000 1.464 133 A CA 1.810 53.834 52.037 -0.021 0.000 0.844 133 A CB -1.657 17.326 19.000 -0.028 0.000 1.006 133 A HN 2.339 nan 8.150 nan 0.000 0.577 134 G N -2.109 106.685 108.800 -0.009 0.000 2.184 134 G HA2 -0.330 3.628 3.960 -0.002 0.000 0.264 134 G HA3 -0.330 3.628 3.960 -0.002 0.000 0.264 134 G C 0.568 175.454 174.900 -0.024 0.000 0.975 134 G CA 1.283 46.373 45.100 -0.016 0.000 0.642 134 G HN 1.135 nan 8.290 nan 0.000 0.536 135 K N -0.702 119.684 120.400 -0.023 0.000 2.477 135 K HA 0.383 4.701 4.320 -0.002 0.000 0.208 135 K C 0.369 176.942 176.600 -0.045 0.000 1.117 135 K CA 0.632 56.896 56.287 -0.039 0.000 1.039 135 K CB 1.235 33.713 32.500 -0.036 0.000 0.937 135 K HN 0.262 nan 8.250 nan 0.000 0.570 136 S N 0.952 116.639 115.700 -0.023 0.000 2.548 136 S HA 0.357 4.825 4.470 -0.002 0.000 0.276 136 S C -1.625 172.981 174.600 0.010 0.000 1.129 136 S CA -0.865 57.324 58.200 -0.018 0.000 0.931 136 S CB 0.851 64.055 63.200 0.007 0.000 1.068 136 S HN 0.065 nan 8.310 nan 0.000 0.480 137 N N 2.948 121.652 118.700 0.007 0.000 2.500 137 N HA 0.325 5.064 4.740 -0.002 0.000 0.236 137 N C -0.793 174.781 175.510 0.108 0.000 1.022 137 N CA -0.107 52.972 53.050 0.047 0.000 0.935 137 N CB 1.433 39.935 38.487 0.025 0.000 1.147 137 N HN 0.583 nan 8.380 nan 0.000 0.512 138 T N -0.953 113.686 114.554 0.142 0.000 2.912 138 T HA 0.205 4.554 4.350 -0.002 0.000 0.299 138 T C 1.174 176.030 174.700 0.259 0.000 1.052 138 T CA -0.657 61.569 62.100 0.210 0.000 0.996 138 T CB 0.759 69.748 68.868 0.202 0.000 1.070 138 T HN 0.355 nan 8.240 nan 0.000 0.465 139 S N 2.461 118.371 115.700 0.350 0.000 2.465 139 S HA 0.018 4.487 4.470 -0.002 0.000 0.241 139 S C 2.150 177.074 174.600 0.541 0.000 1.000 139 S CA 1.232 59.693 58.200 0.436 0.000 0.964 139 S CB -0.680 62.838 63.200 0.530 0.000 0.763 139 S HN 0.938 nan 8.310 nan 0.000 0.512 140 G N 1.230 110.287 108.800 0.429 0.000 2.448 140 G HA2 0.046 4.004 3.960 -0.002 0.000 0.218 140 G HA3 0.046 4.004 3.960 -0.002 0.000 0.218 140 G C 0.575 175.636 174.900 0.267 0.000 1.135 140 G CA 0.468 45.763 45.100 0.325 0.000 0.784 140 G HN 0.512 nan 8.290 nan 0.000 0.543 141 T N 1.262 115.956 114.554 0.234 0.000 2.778 141 T HA 0.363 4.711 4.350 -0.002 0.000 0.282 141 T C 1.495 176.268 174.700 0.122 0.000 0.983 141 T CA 1.202 63.403 62.100 0.168 0.000 1.193 141 T CB 0.359 69.303 68.868 0.127 0.000 0.938 141 T HN 0.993 nan 8.240 nan 0.000 0.523 142 G N 2.389 111.223 108.800 0.056 0.000 2.195 142 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.246 142 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.246 142 G C 0.998 175.851 174.900 -0.078 0.000 0.984 142 G CA 0.153 45.222 45.100 -0.051 0.000 0.633 142 G HN 0.618 nan 8.290 nan 0.000 0.525 143 V N 2.044 121.973 119.914 0.025 0.000 2.244 143 V HA -0.095 4.024 4.120 -0.002 0.000 0.244 143 V C 2.731 178.800 176.094 -0.041 0.000 1.042 143 V CA 2.608 64.922 62.300 0.024 0.000 1.006 143 V CB -0.866 30.973 31.823 0.027 0.000 0.641 143 V HN 0.787 nan 8.190 nan 0.000 0.446 144 W N 2.392 123.671 121.300 -0.036 0.000 2.363 144 W HA -0.192 4.469 4.660 0.003 0.000 0.296 144 W C 2.074 178.483 176.519 -0.183 0.000 1.212 144 W CA 1.666 58.942 57.345 -0.115 0.000 1.260 144 W CB -0.782 28.692 29.460 0.024 0.000 1.131 144 W HN 0.578 nan 8.180 nan 0.000 0.530 145 E N 0.642 120.142 120.200 -1.167 0.000 2.152 145 E HA -0.207 4.142 4.350 -0.002 0.000 0.192 145 E C 1.412 177.719 176.600 -0.488 0.000 0.983 145 E CA 1.492 57.207 56.400 -1.141 0.000 0.818 145 E CB -0.628 28.328 29.700 -1.240 0.000 0.758 145 E HN 0.016 nan 8.360 nan 0.000 0.467 146 D N 0.672 120.868 120.400 -0.341 0.000 2.144 146 D HA -0.065 4.573 4.640 -0.002 0.000 0.200 146 D C 2.059 178.273 176.300 -0.143 0.000 0.978 146 D CA 1.183 55.071 54.000 -0.187 0.000 0.833 146 D CB -0.069 40.664 40.800 -0.112 0.000 0.961 146 D HN 0.293 nan 8.370 nan 0.000 0.470 147 M N -0.366 119.145 119.600 -0.149 0.000 2.081 147 M HA -0.067 4.412 4.480 -0.002 0.000 0.261 147 M C 2.146 178.360 176.300 -0.145 0.000 1.075 147 M CA 0.843 56.067 55.300 -0.126 0.000 1.133 147 M CB -0.160 32.367 32.600 -0.122 0.000 1.330 147 M HN -0.049 nan 8.290 nan 0.000 0.414 148 I N 0.832 121.272 120.570 -0.217 0.000 2.493 148 I HA -0.077 4.092 4.170 -0.002 0.000 0.254 148 I C 2.200 178.252 176.117 -0.109 0.000 1.160 148 I CA 1.074 62.254 61.300 -0.201 0.000 1.445 148 I CB -0.602 37.181 38.000 -0.362 0.000 1.086 148 I HN 0.228 nan 8.210 nan 0.000 0.433 149 G N -0.218 108.503 108.800 -0.133 0.000 2.448 149 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.219 149 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.219 149 G C 1.789 176.652 174.900 -0.062 0.000 1.127 149 G CA 0.207 45.249 45.100 -0.097 0.000 0.766 149 G HN 0.325 nan 8.290 nan 0.000 0.552 150 R N 0.290 120.753 120.500 -0.062 0.000 2.339 150 R HA -0.005 4.334 4.340 -0.002 0.000 0.199 150 R C 2.527 178.814 176.300 -0.022 0.000 1.018 150 R CA 1.134 57.211 56.100 -0.037 0.000 1.036 150 R CB -0.131 30.149 30.300 -0.033 0.000 0.899 150 R HN 0.511 nan 8.270 nan 0.000 0.473 151 T N -2.786 111.756 114.554 -0.020 0.000 3.067 151 T HA -0.058 4.290 4.350 -0.002 0.000 0.261 151 T C 0.680 175.381 174.700 0.002 0.000 1.110 151 T CA 0.022 62.120 62.100 -0.003 0.000 1.113 151 T CB 0.081 68.954 68.868 0.008 0.000 0.917 151 T HN 0.265 nan 8.240 nan 0.000 0.499 152 Q N 0.623 120.420 119.800 -0.005 0.000 2.457 152 Q HA -0.186 4.152 4.340 -0.002 0.000 0.283 152 Q C -0.913 175.092 176.000 0.008 0.000 1.234 152 Q CA 0.862 56.664 55.803 -0.002 0.000 0.877 152 Q CB -1.877 26.860 28.738 -0.002 0.000 1.250 152 Q HN 0.734 nan 8.270 nan 0.000 0.481 153 D N -0.815 119.595 120.400 0.016 0.000 2.476 153 D HA 0.285 4.923 4.640 -0.002 0.000 0.251 153 D C 0.231 176.554 176.300 0.038 0.000 1.291 153 D CA -0.542 53.474 54.000 0.026 0.000 0.939 153 D CB 0.824 41.642 40.800 0.030 0.000 1.221 153 D HN 0.053 nan 8.370 nan 0.000 0.567 154 I N 3.883 124.475 120.570 0.036 0.000 2.423 154 I HA -0.129 4.040 4.170 -0.002 0.000 0.254 154 I C 1.960 178.116 176.117 0.065 0.000 1.151 154 I CA 1.551 62.879 61.300 0.048 0.000 1.421 154 I CB -0.036 37.987 38.000 0.039 0.000 1.079 154 I HN 0.434 nan 8.210 nan 0.000 0.431 155 K N -0.694 119.740 120.400 0.056 0.000 2.057 155 K HA -0.136 4.183 4.320 -0.002 0.000 0.206 155 K C 1.912 178.561 176.600 0.081 0.000 1.050 155 K CA 1.850 58.173 56.287 0.061 0.000 0.935 155 K CB -0.122 32.406 32.500 0.046 0.000 0.715 155 K HN 0.343 nan 8.250 nan 0.000 0.439 156 T N 1.244 115.849 114.554 0.085 0.000 2.812 156 T HA -0.047 4.301 4.350 -0.002 0.000 0.264 156 T C 1.787 176.590 174.700 0.171 0.000 1.042 156 T CA 1.231 63.399 62.100 0.113 0.000 1.140 156 T CB -0.142 68.780 68.868 0.091 0.000 0.870 156 T HN 0.158 nan 8.240 nan 0.000 0.445 157 I N 1.272 121.933 120.570 0.152 0.000 2.208 157 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 157 I C 2.811 179.094 176.117 0.277 0.000 1.097 157 I CA 1.475 62.906 61.300 0.218 0.000 1.363 157 I CB -0.508 37.578 38.000 0.144 0.000 1.051 157 I HN 0.296 nan 8.210 nan 0.000 0.413 158 Q N 0.547 120.459 119.800 0.186 0.000 2.050 158 Q HA -0.181 4.158 4.340 -0.002 0.000 0.202 158 Q C 2.073 178.156 176.000 0.139 0.000 0.980 158 Q CA 1.486 57.384 55.803 0.158 0.000 0.840 158 Q CB -0.183 28.617 28.738 0.104 0.000 0.898 158 Q HN 0.493 nan 8.270 nan 0.000 0.424 159 N N 0.285 119.060 118.700 0.126 0.000 2.166 159 N HA -0.144 4.595 4.740 -0.002 0.000 0.186 159 N C 1.409 176.966 175.510 0.077 0.000 1.019 159 N CA 0.927 54.026 53.050 0.082 0.000 0.856 159 N CB -0.365 38.165 38.487 0.071 0.000 0.993 159 N HN 0.174 nan 8.380 nan 0.000 0.426 160 F N 2.013 121.969 119.950 0.010 0.000 2.075 160 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 160 F C 2.630 178.327 175.800 -0.172 0.000 1.113 160 F CA 1.295 59.269 58.000 -0.042 0.000 1.218 160 F CB -0.044 38.986 39.000 0.051 0.000 0.984 160 F HN -0.095 nan 8.300 nan 0.000 0.472 161 R N 0.515 121.109 120.500 0.156 0.000 2.105 161 R HA -0.221 4.117 4.340 -0.002 0.000 0.239 161 R C 1.895 178.128 176.300 -0.112 0.000 1.135 161 R CA 2.160 58.216 56.100 -0.073 0.000 0.967 161 R CB -0.641 29.772 30.300 0.188 0.000 0.861 161 R HN 0.451 nan 8.270 nan 0.000 0.442 162 N N -0.017 118.653 118.700 -0.050 0.000 2.289 162 N HA -0.107 4.632 4.740 -0.002 0.000 0.184 162 N C 0.964 176.386 175.510 -0.147 0.000 1.016 162 N CA 0.732 53.742 53.050 -0.067 0.000 0.872 162 N CB -0.012 38.459 38.487 -0.027 0.000 0.973 162 N HN 0.220 nan 8.380 nan 0.000 0.433 163 N N 0.714 119.273 118.700 -0.235 0.000 2.467 163 N HA 0.064 4.802 4.740 -0.002 0.000 0.184 163 N C -0.181 175.105 175.510 -0.374 0.000 1.106 163 N CA 0.286 53.156 53.050 -0.299 0.000 0.892 163 N CB 0.219 38.484 38.487 -0.369 0.000 0.969 163 N HN 0.260 nan 8.380 nan 0.000 0.454 164 I N 1.891 122.198 120.570 -0.438 0.000 2.494 164 I HA -0.049 4.120 4.170 -0.002 0.000 0.289 164 I C 1.673 177.544 176.117 -0.410 0.000 1.106 164 I CA -0.312 60.662 61.300 -0.545 0.000 1.369 164 I CB 0.854 38.348 38.000 -0.844 0.000 1.410 164 I HN -0.117 nan 8.210 nan 0.000 0.523 165 V N 3.706 123.416 119.914 -0.339 0.000 2.649 165 V HA 0.301 4.419 4.120 -0.002 0.000 0.248 165 V C 0.861 176.823 176.094 -0.220 0.000 1.054 165 V CA 0.800 62.962 62.300 -0.229 0.000 1.073 165 V CB -0.373 31.345 31.823 -0.176 0.000 0.699 165 V HN 0.738 nan 8.190 nan 0.000 0.463 166 A N -0.555 122.080 122.820 -0.308 0.000 2.488 166 A HA 0.744 5.062 4.320 -0.002 0.000 0.295 166 A C -1.340 176.040 177.584 -0.338 0.000 1.045 166 A CA -0.432 51.469 52.037 -0.228 0.000 0.703 166 A CB 0.886 19.804 19.000 -0.137 0.000 1.271 166 A HN 0.209 nan 8.150 nan 0.000 0.400 167 F N 2.093 122.013 119.950 -0.049 0.000 2.405 167 F HA 0.492 5.018 4.527 -0.002 0.000 0.355 167 F C 0.726 176.516 175.800 -0.016 0.000 1.121 167 F CA -0.256 57.735 58.000 -0.015 0.000 1.112 167 F CB 1.842 40.857 39.000 0.025 0.000 1.126 167 F HN 0.509 nan 8.300 nan 0.000 0.481 168 V N 2.319 122.307 119.914 0.124 0.000 2.769 168 V HA 0.537 4.656 4.120 -0.002 0.000 0.312 168 V C -2.091 174.052 176.094 0.081 0.000 1.058 168 V CA -2.135 60.196 62.300 0.052 0.000 0.952 168 V CB 1.806 33.599 31.823 -0.050 0.000 1.019 168 V HN 0.462 nan 8.190 nan 0.000 0.445 169 P HA -0.005 nan 4.420 nan 0.000 0.226 169 P C -0.174 177.174 177.300 0.079 0.000 1.153 169 P CA 1.195 64.331 63.100 0.060 0.000 0.777 169 P CB -0.200 31.518 31.700 0.030 0.000 0.794 170 N N -4.129 114.616 118.700 0.076 0.000 3.322 170 N HA 0.102 4.841 4.740 -0.002 0.000 0.233 170 N C 0.234 175.793 175.510 0.082 0.000 1.399 170 N CA -0.665 52.456 53.050 0.119 0.000 0.894 170 N CB -0.237 38.331 38.487 0.136 0.000 1.440 170 N HN -0.463 nan 8.380 nan 0.000 0.503 171 S N -0.789 115.000 115.700 0.149 0.000 2.383 171 S HA -0.046 4.422 4.470 -0.002 0.000 0.229 171 S C 1.729 176.250 174.600 -0.133 0.000 1.030 171 S CA 1.600 59.816 58.200 0.026 0.000 1.002 171 S CB -0.956 62.271 63.200 0.045 0.000 0.829 171 S HN 0.746 nan 8.310 nan 0.000 0.467 172 G N 1.105 109.956 108.800 0.084 0.000 2.440 172 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.218 172 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.218 172 G C 1.552 176.421 174.900 -0.052 0.000 1.154 172 G CA 1.184 46.350 45.100 0.109 0.000 0.767 172 G HN 0.545 nan 8.290 nan 0.000 0.552 173 S N 0.944 116.601 115.700 -0.072 0.000 2.383 173 S HA 0.071 4.540 4.470 -0.002 0.000 0.227 173 S C 2.740 177.180 174.600 -0.266 0.000 1.026 173 S CA 1.046 59.176 58.200 -0.116 0.000 0.981 173 S CB -0.251 62.910 63.200 -0.064 0.000 0.818 173 S HN 0.586 nan 8.310 nan 0.000 0.472 174 A N 2.104 124.657 122.820 -0.446 0.000 1.898 174 A HA -0.077 4.242 4.320 -0.002 0.000 0.216 174 A C 2.083 178.951 177.584 -1.193 0.000 1.181 174 A CA 1.340 52.868 52.037 -0.849 0.000 0.620 174 A CB -0.561 17.750 19.000 -1.148 0.000 0.819 174 A HN 0.413 nan 8.150 nan 0.000 0.442 175 R N 0.099 119.825 120.500 -1.289 0.000 2.091 175 R HA -0.207 4.131 4.340 -0.002 0.000 0.238 175 R C 2.250 178.397 176.300 -0.254 0.000 1.136 175 R CA 2.102 57.674 56.100 -0.880 0.000 0.959 175 R CB -0.295 29.848 30.300 -0.261 0.000 0.856 175 R HN 0.574 nan 8.270 nan 0.000 0.437 176 K N 0.389 120.675 120.400 -0.190 0.000 2.002 176 K HA -0.136 4.182 4.320 -0.002 0.000 0.209 176 K C 2.197 178.750 176.600 -0.078 0.000 1.048 176 K CA 1.221 57.467 56.287 -0.069 0.000 0.930 176 K CB -0.266 32.204 32.500 -0.051 0.000 0.714 176 K HN 0.176 nan 8.250 nan 0.000 0.438 177 L N 1.090 122.230 121.223 -0.139 0.000 2.043 177 L HA -0.198 4.140 4.340 -0.002 0.000 0.212 177 L C 2.091 178.907 176.870 -0.091 0.000 1.075 177 L CA 1.759 56.525 54.840 -0.123 0.000 0.752 177 L CB -0.812 41.149 42.059 -0.162 0.000 0.891 177 L HN 0.282 nan 8.230 nan 0.000 0.432 178 F N 0.794 120.589 119.950 -0.258 0.000 2.102 178 F HA -0.163 4.363 4.527 -0.002 0.000 0.298 178 F C 2.409 178.175 175.800 -0.058 0.000 1.105 178 F CA 1.747 59.655 58.000 -0.154 0.000 1.239 178 F CB -0.217 38.686 39.000 -0.162 0.000 0.991 178 F HN 0.125 nan 8.300 nan 0.000 0.474 179 A N -0.496 122.388 122.820 0.107 0.000 2.121 179 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 179 A C 1.882 179.439 177.584 -0.044 0.000 1.154 179 A CA 1.407 53.481 52.037 0.061 0.000 0.679 179 A CB -0.693 18.385 19.000 0.130 0.000 0.795 179 A HN 0.644 nan 8.150 nan 0.000 0.458 180 Q N -1.160 118.596 119.800 -0.074 0.000 2.320 180 Q HA 0.051 4.390 4.340 -0.002 0.000 0.201 180 Q C -0.239 175.685 176.000 -0.126 0.000 0.910 180 Q CA 0.196 55.950 55.803 -0.080 0.000 0.946 180 Q CB 0.250 28.950 28.738 -0.063 0.000 1.062 180 Q HN 0.539 nan 8.270 nan 0.000 0.503 181 D N 0.875 121.147 120.400 -0.212 0.000 2.723 181 D HA -0.208 4.431 4.640 -0.002 0.000 0.236 181 D C 0.159 176.347 176.300 -0.187 0.000 1.138 181 D CA 0.875 54.721 54.000 -0.257 0.000 0.676 181 D CB -0.715 39.971 40.800 -0.190 0.000 1.069 181 D HN 0.423 nan 8.370 nan 0.000 0.430 182 Q N -1.300 118.398 119.800 -0.169 0.000 2.319 182 Q HA 0.412 4.751 4.340 -0.002 0.000 0.209 182 Q C 0.427 176.351 176.000 -0.126 0.000 0.884 182 Q CA 0.818 56.545 55.803 -0.127 0.000 0.938 182 Q CB 0.977 29.653 28.738 -0.104 0.000 1.098 182 Q HN 0.393 nan 8.270 nan 0.000 0.517 183 A N 0.130 122.865 122.820 -0.143 0.000 2.414 183 A HA 0.327 4.645 4.320 -0.002 0.000 0.306 183 A C -0.522 177.007 177.584 -0.091 0.000 1.054 183 A CA -0.688 51.296 52.037 -0.089 0.000 0.724 183 A CB 1.187 20.177 19.000 -0.017 0.000 1.267 183 A HN -0.005 nan 8.150 nan 0.000 0.418 184 D N 0.730 121.100 120.400 -0.050 0.000 2.289 184 D HA 0.270 4.909 4.640 -0.002 0.000 0.207 184 D C 0.651 177.022 176.300 0.120 0.000 0.966 184 D CA 1.625 55.612 54.000 -0.023 0.000 0.868 184 D CB 0.499 41.272 40.800 -0.045 0.000 0.943 184 D HN 0.714 nan 8.370 nan 0.000 0.514 185 A N 0.443 123.356 122.820 0.156 0.000 2.488 185 A HA 0.438 4.756 4.320 -0.002 0.000 0.298 185 A C -2.121 175.608 177.584 0.241 0.000 1.044 185 A CA -0.655 51.501 52.037 0.199 0.000 0.693 185 A CB 1.758 20.783 19.000 0.041 0.000 1.272 185 A HN 0.100 nan 8.150 nan 0.000 0.402 186 W N 4.989 126.270 121.300 -0.032 0.000 2.554 186 W HA 0.603 5.261 4.660 -0.003 0.000 0.324 186 W C -1.630 174.766 176.519 -0.205 0.000 1.018 186 W CA -1.724 55.526 57.345 -0.159 0.000 1.243 186 W CB 0.804 30.068 29.460 -0.327 0.000 1.345 186 W HN 0.452 nan 8.180 nan 0.000 0.441 187 I N 6.914 127.525 120.570 0.068 0.000 2.406 187 I HA 0.158 4.326 4.170 -0.002 0.000 0.293 187 I C 0.704 176.543 176.117 -0.463 0.000 1.101 187 I CA 0.494 61.695 61.300 -0.164 0.000 1.334 187 I CB -0.248 37.751 38.000 -0.001 0.000 1.421 187 I HN 0.513 nan 8.210 nan 0.000 0.513 188 T N 5.541 119.617 114.554 -0.796 0.000 2.590 188 T HA 0.583 4.932 4.350 -0.002 0.000 0.282 188 T C -1.664 172.505 174.700 -0.886 0.000 0.989 188 T CA -0.459 61.018 62.100 -1.038 0.000 1.091 188 T CB 0.778 68.641 68.868 -1.674 0.000 1.460 188 T HN 0.398 nan 8.240 nan 0.000 0.499 189 W N 0.575 121.749 121.300 -0.210 0.000 2.639 189 W HA 0.560 5.218 4.660 -0.003 0.000 0.347 189 W C 1.131 177.589 176.519 -0.102 0.000 1.067 189 W CA -0.830 56.466 57.345 -0.083 0.000 1.218 189 W CB 0.785 30.276 29.460 0.051 0.000 1.393 189 W HN 0.559 nan 8.180 nan 0.000 0.557 190 I N 2.253 122.890 120.570 0.111 0.000 2.208 190 I HA -0.331 3.838 4.170 -0.002 0.000 0.245 190 I C 2.217 178.322 176.117 -0.020 0.000 1.097 190 I CA 2.230 63.523 61.300 -0.011 0.000 1.363 190 I CB -0.523 37.447 38.000 -0.050 0.000 1.051 190 I HN 0.552 nan 8.210 nan 0.000 0.413 191 D N -0.853 119.493 120.400 -0.091 0.000 2.149 191 D HA -0.310 4.329 4.640 -0.002 0.000 0.198 191 D C 2.031 178.355 176.300 0.040 0.000 0.990 191 D CA 1.495 55.445 54.000 -0.083 0.000 0.839 191 D CB -1.149 39.498 40.800 -0.255 0.000 0.948 191 D HN 0.550 nan 8.370 nan 0.000 0.460 192 W N 1.343 122.657 121.300 0.023 0.000 2.358 192 W HA -0.128 4.529 4.660 -0.004 0.000 0.303 192 W C 3.205 179.703 176.519 -0.035 0.000 1.208 192 W CA 1.777 59.133 57.345 0.018 0.000 1.274 192 W CB -0.453 28.961 29.460 -0.077 0.000 1.138 192 W HN -0.012 nan 8.180 nan 0.000 0.515 193 S N -0.105 115.668 115.700 0.123 0.000 2.371 193 S HA -0.144 4.324 4.470 -0.002 0.000 0.224 193 S C 2.044 176.669 174.600 0.041 0.000 1.029 193 S CA 1.135 59.359 58.200 0.041 0.000 0.978 193 S CB -0.265 62.916 63.200 -0.033 0.000 0.833 193 S HN 0.011 nan 8.310 nan 0.000 0.466 194 K N 1.284 121.700 120.400 0.027 0.000 2.032 194 K HA 0.029 4.347 4.320 -0.002 0.000 0.209 194 K C 2.347 178.972 176.600 0.042 0.000 1.048 194 K CA 1.441 57.729 56.287 0.001 0.000 0.927 194 K CB -0.936 31.553 32.500 -0.018 0.000 0.712 194 K HN 0.348 nan 8.250 nan 0.000 0.441 195 S N 1.247 117.017 115.700 0.117 0.000 2.447 195 S HA -0.033 4.435 4.470 -0.002 0.000 0.233 195 S C 0.687 175.332 174.600 0.075 0.000 1.006 195 S CA 0.708 58.980 58.200 0.119 0.000 0.957 195 S CB -0.008 63.157 63.200 -0.059 0.000 0.773 195 S HN 0.284 nan 8.310 nan 0.000 0.507 196 N N 0.886 119.645 118.700 0.099 0.000 2.703 196 N HA 0.183 4.922 4.740 -0.002 0.000 0.283 196 N C -2.524 173.052 175.510 0.111 0.000 1.851 196 N CA -0.938 52.191 53.050 0.132 0.000 0.826 196 N CB 1.294 39.918 38.487 0.229 0.000 1.239 196 N HN 0.196 nan 8.380 nan 0.000 0.495 197 P HA -0.145 nan 4.420 nan 0.000 0.223 197 P C 0.784 178.127 177.300 0.071 0.000 1.144 197 P CA 1.249 64.380 63.100 0.051 0.000 0.783 197 P CB 0.325 32.037 31.700 0.021 0.000 0.771 198 D N -0.988 119.467 120.400 0.092 0.000 2.289 198 D HA -0.083 4.556 4.640 -0.002 0.000 0.207 198 D C 1.750 178.135 176.300 0.143 0.000 0.966 198 D CA 0.287 54.348 54.000 0.102 0.000 0.868 198 D CB -0.586 40.273 40.800 0.098 0.000 0.943 198 D HN 0.061 nan 8.370 nan 0.000 0.514 199 I N 1.484 122.162 120.570 0.181 0.000 2.060 199 I HA 0.058 4.227 4.170 -0.002 0.000 0.233 199 I C 1.890 178.197 176.117 0.318 0.000 1.054 199 I CA 1.478 62.939 61.300 0.269 0.000 1.318 199 I CB -1.001 37.184 38.000 0.309 0.000 1.054 199 I HN 0.207 nan 8.210 nan 0.000 0.395 200 G N -1.738 107.219 108.800 0.261 0.000 3.166 200 G HA2 0.553 4.512 3.960 -0.002 0.000 0.267 200 G HA3 0.553 4.512 3.960 -0.002 0.000 0.267 200 G C -1.260 173.730 174.900 0.150 0.000 1.256 200 G CA -0.244 45.035 45.100 0.297 0.000 0.859 200 G HN 0.071 nan 8.290 nan 0.000 0.590 201 T N 0.874 115.509 114.554 0.134 0.000 2.770 201 T HA 0.628 4.976 4.350 -0.002 0.000 0.283 201 T C 0.216 174.934 174.700 0.029 0.000 0.988 201 T CA 0.008 62.149 62.100 0.068 0.000 0.957 201 T CB 1.268 70.175 68.868 0.065 0.000 0.930 201 T HN 0.859 nan 8.240 nan 0.000 0.443 202 A N 3.306 126.125 122.820 -0.002 0.000 2.409 202 A HA 0.603 4.922 4.320 -0.002 0.000 0.262 202 A C -0.090 177.480 177.584 -0.023 0.000 1.113 202 A CA -0.417 51.599 52.037 -0.036 0.000 0.790 202 A CB 0.190 19.163 19.000 -0.044 0.000 1.046 202 A HN 0.693 nan 8.150 nan 0.000 0.496 203 V N 2.654 122.548 119.914 -0.033 0.000 2.444 203 V HA 0.545 4.664 4.120 -0.002 0.000 0.294 203 V C 0.713 176.789 176.094 -0.030 0.000 1.022 203 V CA -0.448 61.840 62.300 -0.019 0.000 0.850 203 V CB 1.164 32.984 31.823 -0.006 0.000 0.992 203 V HN 1.190 nan 8.190 nan 0.000 0.426 204 A N 5.981 128.789 122.820 -0.019 0.000 2.462 204 A HA 0.592 4.910 4.320 -0.002 0.000 0.243 204 A C -0.148 177.425 177.584 -0.018 0.000 1.076 204 A CA 0.014 52.039 52.037 -0.020 0.000 0.773 204 A CB 0.042 19.040 19.000 -0.004 0.000 1.010 204 A HN 0.777 nan 8.150 nan 0.000 0.493 205 I N 1.326 121.877 120.570 -0.033 0.000 2.440 205 I HA 0.145 4.313 4.170 -0.002 0.000 0.294 205 I C 0.112 176.218 176.117 -0.017 0.000 0.995 205 I CA -0.474 60.808 61.300 -0.031 0.000 1.306 205 I CB 1.185 39.145 38.000 -0.065 0.000 1.407 205 I HN 0.705 nan 8.210 nan 0.000 0.501 206 E N 5.686 125.885 120.200 -0.003 0.000 2.900 206 E HA -0.123 4.226 4.350 -0.002 0.000 0.259 206 E C 0.639 177.245 176.600 0.010 0.000 0.918 206 E CA 0.308 56.713 56.400 0.008 0.000 0.960 206 E CB 0.162 29.868 29.700 0.011 0.000 0.908 206 E HN 0.293 nan 8.360 nan 0.000 0.511 207 K N 2.752 123.171 120.400 0.032 0.000 2.211 207 K HA -0.158 4.161 4.320 -0.002 0.000 0.204 207 K C 0.804 177.442 176.600 0.062 0.000 1.047 207 K CA 1.339 57.664 56.287 0.063 0.000 0.935 207 K CB -0.067 32.480 32.500 0.078 0.000 0.728 207 K HN 0.646 nan 8.250 nan 0.000 0.452 208 D N -0.354 120.069 120.400 0.038 0.000 2.340 208 D HA -0.057 4.582 4.640 -0.002 0.000 0.220 208 D C 1.588 177.898 176.300 0.017 0.000 1.039 208 D CA 0.307 54.327 54.000 0.032 0.000 0.866 208 D CB 0.037 40.851 40.800 0.024 0.000 0.913 208 D HN 0.198 nan 8.370 nan 0.000 0.523 209 L N -0.072 121.152 121.223 0.001 0.000 2.730 209 L HA 0.182 4.521 4.340 -0.002 0.000 0.236 209 L C 1.080 177.922 176.870 -0.047 0.000 1.061 209 L CA -0.147 54.678 54.840 -0.024 0.000 0.898 209 L CB 0.600 42.640 42.059 -0.032 0.000 1.270 209 L HN -0.129 nan 8.230 nan 0.000 0.500 210 V N 2.401 122.274 119.914 -0.069 0.000 2.901 210 V HA 0.084 4.203 4.120 -0.002 0.000 0.307 210 V C 0.044 176.028 176.094 -0.183 0.000 1.084 210 V CA -0.261 61.944 62.300 -0.159 0.000 1.184 210 V CB 1.472 33.146 31.823 -0.249 0.000 0.941 210 V HN 0.064 nan 8.190 nan 0.000 0.493 211 V N 5.048 124.852 119.914 -0.183 0.000 2.769 211 V HA 0.672 4.790 4.120 -0.002 0.000 0.312 211 V C -1.225 174.792 176.094 -0.128 0.000 1.058 211 V CA -0.880 61.384 62.300 -0.060 0.000 0.952 211 V CB 1.708 33.581 31.823 0.083 0.000 1.019 211 V HN 0.735 nan 8.190 nan 0.000 0.445 212 Y N 2.168 122.567 120.300 0.166 0.000 2.328 212 Y HA 0.764 5.311 4.550 -0.004 0.000 0.336 212 Y C 0.499 176.474 175.900 0.125 0.000 0.960 212 Y CA -0.685 57.528 58.100 0.189 0.000 1.134 212 Y CB 1.701 40.197 38.460 0.060 0.000 1.166 212 Y HN 0.609 nan 8.280 nan 0.000 0.464 213 R N 0.516 121.106 120.500 0.149 0.000 2.856 213 R HA 0.712 5.050 4.340 -0.002 0.000 0.258 213 R C -0.411 175.926 176.300 0.062 0.000 1.066 213 R CA -0.991 55.106 56.100 -0.005 0.000 1.045 213 R CB 1.736 31.914 30.300 -0.203 0.000 1.178 213 R HN 0.718 nan 8.270 nan 0.000 0.499 214 T N -1.672 112.956 114.554 0.123 0.000 2.945 214 T HA 0.465 4.814 4.350 -0.002 0.000 0.286 214 T C -0.529 174.385 174.700 0.357 0.000 1.025 214 T CA -0.664 61.605 62.100 0.281 0.000 1.039 214 T CB 1.081 70.058 68.868 0.181 0.000 1.068 214 T HN 0.388 nan 8.240 nan 0.000 0.497 215 F N 2.840 122.952 119.950 0.270 0.000 2.404 215 F HA 0.622 5.149 4.527 -0.000 0.000 0.339 215 F C -0.293 175.491 175.800 -0.027 0.000 1.105 215 F CA -0.642 57.359 58.000 0.003 0.000 1.087 215 F CB 0.913 39.603 39.000 -0.516 0.000 1.143 215 F HN 0.952 nan 8.300 nan 0.000 0.491 216 N N 3.577 121.723 118.700 -0.923 0.000 2.647 216 N HA 0.680 5.418 4.740 -0.002 0.000 0.266 216 N C -1.707 173.336 175.510 -0.779 0.000 1.373 216 N CA -0.713 51.932 53.050 -0.676 0.000 0.807 216 N CB 2.033 40.355 38.487 -0.274 0.000 1.513 216 N HN 0.495 nan 8.380 nan 0.000 0.505 217 V N -2.953 116.727 119.914 -0.390 0.000 3.078 217 V HA 0.754 4.873 4.120 -0.002 0.000 0.311 217 V C -0.895 175.157 176.094 -0.070 0.000 1.138 217 V CA -0.857 61.331 62.300 -0.186 0.000 1.007 217 V CB 1.772 33.546 31.823 -0.081 0.000 1.045 217 V HN 0.896 nan 8.190 nan 0.000 0.432 218 I N 2.031 122.608 120.570 0.012 0.000 2.571 218 I HA 0.811 4.979 4.170 -0.002 0.000 0.289 218 I C 0.088 176.343 176.117 0.231 0.000 1.115 218 I CA -0.644 60.714 61.300 0.097 0.000 1.045 218 I CB 1.720 39.784 38.000 0.106 0.000 1.238 218 I HN 1.195 nan 8.210 nan 0.000 0.424 219 A N 7.468 130.391 122.820 0.171 0.000 2.316 219 A HA 0.431 4.750 4.320 -0.002 0.000 0.284 219 A C -0.141 177.438 177.584 -0.008 0.000 1.115 219 A CA -0.581 51.537 52.037 0.135 0.000 0.812 219 A CB 0.534 19.568 19.000 0.056 0.000 1.064 219 A HN 0.769 nan 8.150 nan 0.000 0.489 220 K N 1.865 122.085 120.400 -0.301 0.000 2.286 220 K HA 0.096 4.415 4.320 -0.002 0.000 0.256 220 K C -0.648 175.674 176.600 -0.464 0.000 0.999 220 K CA -0.247 55.453 56.287 -0.978 0.000 0.908 220 K CB 0.414 32.418 32.500 -0.826 0.000 0.981 220 K HN 0.520 nan 8.250 nan 0.000 0.500 221 E N 0.689 120.621 120.200 -0.447 0.000 2.415 221 E HA 0.049 4.398 4.350 -0.002 0.000 0.260 221 E C 0.594 177.098 176.600 -0.159 0.000 1.016 221 E CA 1.227 57.503 56.400 -0.207 0.000 0.924 221 E CB 0.386 30.000 29.700 -0.143 0.000 0.961 221 E HN 0.892 nan 8.360 nan 0.000 0.459 222 G N 2.517 111.257 108.800 -0.099 0.000 2.248 222 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.263 222 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.263 222 G C 0.355 175.216 174.900 -0.066 0.000 1.082 222 G CA 0.031 45.091 45.100 -0.068 0.000 0.863 222 G HN 0.726 nan 8.290 nan 0.000 0.495 223 A N 0.276 123.057 122.820 -0.065 0.000 2.440 223 A HA 0.753 5.071 4.320 -0.002 0.000 0.251 223 A C 1.211 178.788 177.584 -0.011 0.000 1.089 223 A CA 0.782 52.795 52.037 -0.041 0.000 0.779 223 A CB 0.351 19.334 19.000 -0.028 0.000 1.022 223 A HN 2.116 nan 8.150 nan 0.000 0.492 224 S N 2.007 117.708 115.700 0.002 0.000 2.596 224 S HA 0.141 4.609 4.470 -0.002 0.000 0.260 224 S C 1.193 175.811 174.600 0.029 0.000 1.336 224 S CA -0.077 58.131 58.200 0.014 0.000 0.993 224 S CB 0.765 63.975 63.200 0.017 0.000 0.923 224 S HN 0.723 nan 8.310 nan 0.000 0.567 225 K N 0.835 121.254 120.400 0.031 0.000 2.097 225 K HA -0.149 4.170 4.320 -0.002 0.000 0.206 225 K C 1.804 178.445 176.600 0.068 0.000 1.049 225 K CA 1.856 58.168 56.287 0.043 0.000 0.933 225 K CB -0.574 31.947 32.500 0.036 0.000 0.717 225 K HN 0.770 nan 8.250 nan 0.000 0.442 226 E N -0.364 119.877 120.200 0.068 0.000 2.051 226 E HA -0.126 4.223 4.350 -0.002 0.000 0.192 226 E C 2.027 178.702 176.600 0.125 0.000 0.991 226 E CA 1.898 58.358 56.400 0.100 0.000 0.799 226 E CB -0.416 29.326 29.700 0.071 0.000 0.748 226 E HN 0.254 nan 8.360 nan 0.000 0.449 227 T N 0.986 115.595 114.554 0.092 0.000 2.555 227 T HA -0.253 4.096 4.350 -0.002 0.000 0.264 227 T C 1.837 176.615 174.700 0.130 0.000 1.083 227 T CA 1.763 63.930 62.100 0.111 0.000 1.179 227 T CB -0.470 68.443 68.868 0.075 0.000 0.863 227 T HN 0.202 nan 8.240 nan 0.000 0.412 228 Q N 0.680 120.532 119.800 0.086 0.000 2.118 228 Q HA -0.210 4.128 4.340 -0.002 0.000 0.211 228 Q C 2.229 178.276 176.000 0.079 0.000 0.998 228 Q CA 1.867 57.711 55.803 0.068 0.000 0.872 228 Q CB -0.296 28.471 28.738 0.048 0.000 0.925 228 Q HN 0.491 nan 8.270 nan 0.000 0.414 229 D N -0.311 120.156 120.400 0.111 0.000 2.149 229 D HA -0.153 4.485 4.640 -0.002 0.000 0.198 229 D C 1.549 177.922 176.300 0.121 0.000 0.990 229 D CA 0.859 54.945 54.000 0.144 0.000 0.839 229 D CB -0.235 40.686 40.800 0.202 0.000 0.948 229 D HN 0.172 nan 8.370 nan 0.000 0.460 230 F N 1.301 121.191 119.950 -0.101 0.000 2.186 230 F HA -0.042 4.484 4.527 -0.002 0.000 0.299 230 F C 2.169 177.895 175.800 -0.123 0.000 1.090 230 F CA 0.658 58.445 58.000 -0.354 0.000 1.307 230 F CB -0.276 38.498 39.000 -0.376 0.000 1.019 230 F HN -0.155 nan 8.300 nan 0.000 0.489 231 I N 0.183 120.694 120.570 -0.099 0.000 2.179 231 I HA -0.326 3.843 4.170 -0.002 0.000 0.242 231 I C 2.676 178.714 176.117 -0.133 0.000 1.088 231 I CA 1.327 62.545 61.300 -0.136 0.000 1.357 231 I CB -0.865 37.128 38.000 -0.011 0.000 1.051 231 I HN 0.201 nan 8.210 nan 0.000 0.409 232 A N -0.187 122.603 122.820 -0.049 0.000 1.978 232 A HA -0.302 4.017 4.320 -0.002 0.000 0.220 232 A C 2.257 179.836 177.584 -0.008 0.000 1.170 232 A CA 1.667 53.696 52.037 -0.013 0.000 0.636 232 A CB -1.003 18.022 19.000 0.041 0.000 0.810 232 A HN 0.563 nan 8.150 nan 0.000 0.448 233 Y N 0.375 120.560 120.300 -0.193 0.000 2.314 233 Y HA -0.017 4.532 4.550 -0.002 0.000 0.293 233 Y C 1.786 177.557 175.900 -0.216 0.000 1.129 233 Y CA 1.170 59.158 58.100 -0.186 0.000 1.201 233 Y CB -0.234 38.055 38.460 -0.286 0.000 0.999 233 Y HN 0.225 nan 8.280 nan 0.000 0.541 234 L N -0.841 120.187 121.223 -0.325 0.000 2.349 234 L HA -0.201 4.137 4.340 -0.002 0.000 0.220 234 L C 1.783 178.603 176.870 -0.084 0.000 1.130 234 L CA 1.398 56.109 54.840 -0.215 0.000 0.791 234 L CB -0.439 41.534 42.059 -0.143 0.000 0.918 234 L HN 0.116 nan 8.230 nan 0.000 0.444 235 S N -1.253 114.368 115.700 -0.131 0.000 2.540 235 S HA 0.057 4.526 4.470 -0.002 0.000 0.218 235 S C 0.931 175.475 174.600 -0.093 0.000 0.977 235 S CA -0.152 57.990 58.200 -0.095 0.000 0.918 235 S CB 0.200 63.335 63.200 -0.108 0.000 0.806 235 S HN 0.516 nan 8.310 nan 0.000 0.496 236 S N 1.446 117.035 115.700 -0.184 0.000 2.580 236 S HA 0.244 4.712 4.470 -0.002 0.000 0.266 236 S C 1.036 175.558 174.600 -0.129 0.000 1.354 236 S CA -0.360 57.733 58.200 -0.178 0.000 1.008 236 S CB 0.633 63.622 63.200 -0.351 0.000 0.898 236 S HN 0.045 nan 8.310 nan 0.000 0.555 237 K N 1.360 121.719 120.400 -0.069 0.000 2.103 237 K HA -0.150 4.168 4.320 -0.002 0.000 0.207 237 K C 2.170 178.738 176.600 -0.053 0.000 1.048 237 K CA 2.086 58.353 56.287 -0.034 0.000 0.930 237 K CB -0.367 32.128 32.500 -0.008 0.000 0.716 237 K HN 0.843 nan 8.250 nan 0.000 0.444 238 E N -0.797 119.345 120.200 -0.097 0.000 2.230 238 E HA -0.050 4.299 4.350 -0.002 0.000 0.192 238 E C 1.843 178.354 176.600 -0.148 0.000 0.987 238 E CA 0.974 57.320 56.400 -0.090 0.000 0.841 238 E CB -0.263 29.418 29.700 -0.031 0.000 0.783 238 E HN 0.251 nan 8.360 nan 0.000 0.481 239 A N 2.349 125.013 122.820 -0.259 0.000 1.929 239 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 239 A C 2.168 179.750 177.584 -0.003 0.000 1.176 239 A CA 1.295 53.209 52.037 -0.206 0.000 0.628 239 A CB -0.305 18.529 19.000 -0.278 0.000 0.816 239 A HN 0.119 nan 8.150 nan 0.000 0.444 240 K N -0.499 119.922 120.400 0.034 0.000 2.063 240 K HA -0.200 4.119 4.320 -0.002 0.000 0.208 240 K C 2.045 178.647 176.600 0.002 0.000 1.048 240 K CA 1.583 57.923 56.287 0.088 0.000 0.928 240 K CB -0.102 32.466 32.500 0.113 0.000 0.713 240 K HN 0.453 nan 8.250 nan 0.000 0.442 241 E N 1.468 121.653 120.200 -0.025 0.000 2.150 241 E HA -0.091 4.257 4.350 -0.002 0.000 0.193 241 E C 1.701 178.259 176.600 -0.069 0.000 0.985 241 E CA 0.972 57.346 56.400 -0.043 0.000 0.814 241 E CB -0.118 29.558 29.700 -0.040 0.000 0.752 241 E HN 0.270 nan 8.360 nan 0.000 0.466 242 I N -0.458 120.051 120.570 -0.102 0.000 2.233 242 I HA -0.197 3.972 4.170 -0.002 0.000 0.243 242 I C 1.769 177.817 176.117 -0.115 0.000 1.093 242 I CA 0.740 61.959 61.300 -0.134 0.000 1.380 242 I CB -0.312 37.555 38.000 -0.221 0.000 1.067 242 I HN 0.056 nan 8.210 nan 0.000 0.413 243 F N 1.397 121.185 119.950 -0.269 0.000 2.095 243 F HA -0.275 4.252 4.527 0.000 0.000 0.298 243 F C 2.595 178.336 175.800 -0.097 0.000 1.104 243 F CA 1.842 59.614 58.000 -0.379 0.000 1.232 243 F CB -0.533 37.817 39.000 -1.083 0.000 0.987 243 F HN -0.044 nan 8.300 nan 0.000 0.475 244 K N 0.691 121.103 120.400 0.020 0.000 2.152 244 K HA -0.241 4.078 4.320 -0.002 0.000 0.206 244 K C 2.183 178.761 176.600 -0.036 0.000 1.048 244 K CA 1.513 57.791 56.287 -0.014 0.000 0.933 244 K CB -0.182 32.289 32.500 -0.049 0.000 0.721 244 K HN 0.122 nan 8.250 nan 0.000 0.447 245 K N -0.448 119.904 120.400 -0.079 0.000 2.152 245 K HA -0.174 4.144 4.320 -0.002 0.000 0.206 245 K C 0.994 177.407 176.600 -0.312 0.000 1.048 245 K CA 1.558 57.706 56.287 -0.231 0.000 0.933 245 K CB -0.044 32.245 32.500 -0.352 0.000 0.721 245 K HN 0.263 nan 8.250 nan 0.000 0.447 246 Y N -0.956 119.319 120.300 -0.041 0.000 2.468 246 Y HA 0.186 4.735 4.550 -0.003 0.000 0.268 246 Y C 1.289 177.118 175.900 -0.119 0.000 1.177 246 Y CA 0.374 58.456 58.100 -0.029 0.000 1.265 246 Y CB 1.123 39.623 38.460 0.068 0.000 1.103 246 Y HN 0.300 nan 8.280 nan 0.000 0.522 247 G N -1.538 107.251 108.800 -0.019 0.000 2.176 247 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.232 247 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.232 247 G C -0.265 174.503 174.900 -0.219 0.000 0.986 247 G CA -0.575 44.436 45.100 -0.148 0.000 0.643 247 G HN 0.273 nan 8.290 nan 0.000 0.522 248 W N 1.595 122.833 121.300 -0.104 0.000 2.304 248 W HA 0.748 5.405 4.660 -0.005 0.000 0.313 248 W C 0.994 177.329 176.519 -0.306 0.000 1.323 248 W CA -0.441 56.782 57.345 -0.202 0.000 1.223 248 W CB 0.465 29.768 29.460 -0.262 0.000 1.237 248 W HN 0.130 nan 8.180 nan 0.000 0.535 249 R N 1.483 121.801 120.500 -0.304 0.000 2.902 249 R HA 0.356 4.695 4.340 -0.002 0.000 0.258 249 R C 0.647 176.628 176.300 -0.531 0.000 1.071 249 R CA -0.832 54.952 56.100 -0.527 0.000 1.024 249 R CB 1.781 31.607 30.300 -0.790 0.000 1.184 249 R HN 0.486 nan 8.270 nan 0.000 0.492 250 E N -0.499 119.520 120.200 -0.302 0.000 2.399 250 E HA 0.065 4.413 4.350 -0.002 0.000 0.205 250 E C -0.503 176.268 176.600 0.285 0.000 0.906 250 E CA 0.205 56.611 56.400 0.011 0.000 0.998 250 E CB 0.727 30.490 29.700 0.105 0.000 1.002 250 E HN 0.581 nan 8.360 nan 0.000 0.501 251 H N 0.000 119.163 119.070 0.155 0.000 2.539 251 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 251 H CA 0.000 56.179 56.048 0.219 0.000 1.023 251 H CB 0.000 29.822 29.762 0.101 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496