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 2wzp_1_F DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGGGL VQAGGSLRLS cTASRRTGSN WCMGWFRQLA GKEPELVVAL DATA SEQUENCE NFDYDMTYYA DSVKGRFTVS RDSGKNTVYL QMNSLKPEDT AIYYcAARSG DATA SEQUENCE GFSSNRELYD GWGQGTQVTV SS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.174 176.094 0.134 0.000 1.182 2 V CA 0.000 62.374 62.300 0.123 0.000 1.235 2 V CB 0.000 31.933 31.823 0.184 0.000 1.184 3 Q N 4.060 123.922 119.800 0.103 0.000 2.314 3 Q HA 0.671 5.011 4.340 -0.000 0.000 0.258 3 Q C -0.692 175.370 176.000 0.104 0.000 0.954 3 Q CA 0.052 55.915 55.803 0.100 0.000 0.890 3 Q CB 2.470 31.253 28.738 0.075 0.000 1.210 3 Q HN 0.725 nan 8.270 nan 0.000 0.410 4 L N 1.957 123.241 121.223 0.102 0.000 2.362 4 L HA 0.396 4.736 4.340 -0.000 0.000 0.271 4 L C -0.319 176.598 176.870 0.079 0.000 1.002 4 L CA -0.823 54.071 54.840 0.089 0.000 0.818 4 L CB 1.927 44.029 42.059 0.071 0.000 1.298 4 L HN 0.446 nan 8.230 nan 0.000 0.420 5 Q N 2.177 122.025 119.800 0.079 0.000 2.401 5 Q HA 0.264 4.604 4.340 -0.000 0.000 0.260 5 Q C -1.246 174.810 176.000 0.093 0.000 1.034 5 Q CA -0.243 55.606 55.803 0.077 0.000 0.737 5 Q CB 1.268 30.047 28.738 0.067 0.000 1.227 5 Q HN 0.423 nan 8.270 nan 0.000 0.488 6 E N 1.578 121.836 120.200 0.097 0.000 2.105 6 E HA 0.296 4.646 4.350 -0.000 0.000 0.285 6 E C -0.897 175.750 176.600 0.077 0.000 1.055 6 E CA -0.259 56.216 56.400 0.126 0.000 0.843 6 E CB 1.301 31.082 29.700 0.136 0.000 1.067 6 E HN 0.329 nan 8.360 nan 0.000 0.398 7 S N 2.661 118.407 115.700 0.076 0.000 2.503 7 S HA 0.748 5.218 4.470 -0.000 0.000 0.301 7 S C -0.144 174.453 174.600 -0.005 0.000 1.087 7 S CA 0.259 58.478 58.200 0.033 0.000 1.042 7 S CB 1.213 64.438 63.200 0.040 0.000 1.043 7 S HN 0.793 nan 8.310 nan 0.000 0.489 8 G N 1.655 110.430 108.800 -0.041 0.000 2.712 8 G HA2 0.436 4.396 3.960 -0.000 0.000 0.686 8 G HA3 0.436 4.396 3.960 -0.000 0.000 0.686 8 G C 0.260 175.070 174.900 -0.150 0.000 1.321 8 G CA -0.357 44.688 45.100 -0.090 0.000 0.813 8 G HN 2.204 nan 8.290 nan 0.000 0.599 9 G N -1.141 107.552 108.800 -0.178 0.000 2.650 9 G HA2 0.613 4.573 3.960 -0.000 0.000 0.686 9 G HA3 0.613 4.573 3.960 -0.000 0.000 0.686 9 G C 0.917 175.720 174.900 -0.163 0.000 1.205 9 G CA 0.767 45.729 45.100 -0.229 0.000 0.781 9 G HN 3.056 nan 8.290 nan 0.000 0.648 10 G N -0.858 107.844 108.800 -0.164 0.000 2.512 10 G HA2 0.563 4.523 3.960 -0.000 0.000 0.181 10 G HA3 0.563 4.523 3.960 -0.000 0.000 0.181 10 G C -1.533 173.306 174.900 -0.101 0.000 1.173 10 G CA -0.062 44.971 45.100 -0.112 0.000 0.988 10 G HN 1.418 nan 8.290 nan 0.000 0.485 11 L N 0.617 121.795 121.223 -0.075 0.000 2.275 11 L HA 0.820 5.160 4.340 -0.000 0.000 0.288 11 L C 0.152 176.983 176.870 -0.065 0.000 1.046 11 L CA -0.464 54.339 54.840 -0.061 0.000 0.805 11 L CB 1.285 43.319 42.059 -0.043 0.000 1.193 11 L HN 0.622 nan 8.230 nan 0.000 0.426 12 V N 3.118 122.993 119.914 -0.065 0.000 3.204 12 V HA 0.424 4.544 4.120 -0.000 0.000 0.298 12 V C -0.962 175.101 176.094 -0.051 0.000 1.328 12 V CA -0.513 61.749 62.300 -0.064 0.000 1.035 12 V CB 2.518 34.290 31.823 -0.086 0.000 1.095 12 V HN 0.818 nan 8.190 nan 0.000 0.442 13 Q N 1.653 121.427 119.800 -0.044 0.000 2.199 13 Q HA 0.784 5.124 4.340 -0.000 0.000 0.232 13 Q C 0.091 176.071 176.000 -0.034 0.000 0.969 13 Q CA -0.080 55.703 55.803 -0.033 0.000 0.925 13 Q CB 1.710 30.431 28.738 -0.028 0.000 1.198 13 Q HN 1.152 nan 8.270 nan 0.000 0.494 14 A N 0.455 123.261 122.820 -0.023 0.000 2.546 14 A HA 0.384 4.704 4.320 -0.000 0.000 0.243 14 A C 0.889 178.458 177.584 -0.025 0.000 1.063 14 A CA 0.897 52.922 52.037 -0.019 0.000 0.757 14 A CB -0.940 18.053 19.000 -0.011 0.000 0.991 14 A HN 1.072 nan 8.150 nan 0.000 0.503 15 G N 1.586 110.369 108.800 -0.028 0.000 2.141 15 G HA2 0.061 4.021 3.960 -0.000 0.000 0.242 15 G HA3 0.061 4.021 3.960 -0.000 0.000 0.242 15 G C 0.744 175.616 174.900 -0.047 0.000 0.982 15 G CA 0.464 45.544 45.100 -0.033 0.000 0.662 15 G HN 1.863 nan 8.290 nan 0.000 0.527 16 G N -0.772 107.992 108.800 -0.059 0.000 2.522 16 G HA2 0.665 4.625 3.960 -0.000 0.000 0.304 16 G HA3 0.665 4.625 3.960 -0.000 0.000 0.304 16 G C -0.157 174.680 174.900 -0.106 0.000 1.210 16 G CA 0.402 45.456 45.100 -0.076 0.000 0.960 16 G HN 0.811 nan 8.290 nan 0.000 0.497 17 S N -0.981 114.650 115.700 -0.115 0.000 2.513 17 S HA 0.702 5.172 4.470 -0.000 0.000 0.299 17 S C -1.265 173.235 174.600 -0.166 0.000 1.087 17 S CA -0.388 57.724 58.200 -0.146 0.000 1.012 17 S CB 1.662 64.792 63.200 -0.117 0.000 1.044 17 S HN 0.481 nan 8.310 nan 0.000 0.485 18 L N 2.377 123.467 121.223 -0.222 0.000 2.549 18 L HA 0.559 4.899 4.340 -0.000 0.000 0.259 18 L C -0.844 175.860 176.870 -0.278 0.000 0.934 18 L CA -0.326 54.371 54.840 -0.238 0.000 0.865 18 L CB 2.070 43.970 42.059 -0.264 0.000 1.352 18 L HN 0.695 nan 8.230 nan 0.000 0.410 19 R N 2.710 123.074 120.500 -0.227 0.000 2.474 19 R HA 0.881 5.221 4.340 -0.000 0.000 0.295 19 R C -1.670 174.481 176.300 -0.248 0.000 0.980 19 R CA -0.445 55.529 56.100 -0.210 0.000 0.934 19 R CB 1.152 31.377 30.300 -0.124 0.000 1.101 19 R HN 0.591 nan 8.270 nan 0.000 0.469 20 L N 2.204 123.259 121.223 -0.280 0.000 2.404 20 L HA 0.416 4.756 4.340 -0.000 0.000 0.272 20 L C -1.083 175.760 176.870 -0.045 0.000 0.980 20 L CA 0.036 54.681 54.840 -0.326 0.000 0.836 20 L CB 2.313 43.883 42.059 -0.815 0.000 1.238 20 L HN 0.592 nan 8.230 nan 0.000 0.408 21 S N 1.660 117.421 115.700 0.101 0.000 2.478 21 S HA 0.530 5.000 4.470 -0.000 0.000 0.312 21 S C -1.055 173.719 174.600 0.290 0.000 1.094 21 S CA -0.516 57.821 58.200 0.227 0.000 1.081 21 S CB 1.524 64.799 63.200 0.124 0.000 1.007 21 S HN 0.638 nan 8.310 nan 0.000 0.475 22 c N 3.912 122.712 118.600 0.334 0.000 2.319 22 c HA 0.712 5.282 4.570 -0.000 0.000 0.323 22 c C 0.208 174.378 174.090 0.133 0.000 1.277 22 c CA -0.157 56.298 56.329 0.211 0.000 1.517 22 c CB -0.017 42.553 42.510 0.099 0.000 2.206 22 c HN 0.842 nan 8.230 nan 0.000 0.486 23 T N 4.811 119.434 114.554 0.114 0.000 2.794 23 T HA 0.666 5.016 4.350 -0.000 0.000 0.280 23 T C -0.062 174.700 174.700 0.103 0.000 0.987 23 T CA -0.120 62.044 62.100 0.106 0.000 0.993 23 T CB 1.224 70.145 68.868 0.088 0.000 0.939 23 T HN 0.968 nan 8.240 nan 0.000 0.449 24 A N 2.091 124.986 122.820 0.125 0.000 2.317 24 A HA 0.587 4.907 4.320 -0.000 0.000 0.327 24 A C 1.393 179.024 177.584 0.078 0.000 1.178 24 A CA -0.560 51.569 52.037 0.153 0.000 0.817 24 A CB 0.723 19.921 19.000 0.331 0.000 1.189 24 A HN 0.885 nan 8.150 nan 0.000 0.489 25 S N 2.131 117.868 115.700 0.060 0.000 2.368 25 S HA -0.080 4.390 4.470 -0.000 0.000 0.225 25 S C 0.855 175.431 174.600 -0.041 0.000 1.030 25 S CA 1.221 59.431 58.200 0.015 0.000 0.999 25 S CB -0.348 62.867 63.200 0.025 0.000 0.844 25 S HN 0.995 nan 8.310 nan 0.000 0.459 26 R N -0.746 119.705 120.500 -0.081 0.000 2.734 26 R HA 0.586 4.926 4.340 -0.000 0.000 0.271 26 R C -1.471 174.546 176.300 -0.471 0.000 1.021 26 R CA -1.159 54.813 56.100 -0.213 0.000 0.893 26 R CB 1.084 31.288 30.300 -0.160 0.000 1.244 26 R HN -0.081 nan 8.270 nan 0.000 0.464 27 R N 0.534 120.594 120.500 -0.734 0.000 2.297 27 R HA 0.181 4.521 4.340 -0.000 0.000 0.308 27 R C 0.338 176.148 176.300 -0.817 0.000 1.029 27 R CA 0.008 55.265 56.100 -1.406 0.000 0.929 27 R CB 1.724 31.330 30.300 -1.157 0.000 1.046 27 R HN 0.909 nan 8.270 nan 0.000 0.461 28 T N -1.082 113.038 114.554 -0.724 0.000 3.129 28 T HA 0.272 4.622 4.350 -0.000 0.000 0.251 28 T C 0.888 175.543 174.700 -0.075 0.000 1.117 28 T CA 0.291 62.295 62.100 -0.161 0.000 1.034 28 T CB 0.349 69.278 68.868 0.101 0.000 0.968 28 T HN 0.789 nan 8.240 nan 0.000 0.526 29 G N 1.353 110.074 108.800 -0.131 0.000 2.291 29 G HA2 0.305 4.265 3.960 -0.000 0.000 0.249 29 G HA3 0.305 4.265 3.960 -0.000 0.000 0.249 29 G C -0.565 174.348 174.900 0.022 0.000 1.340 29 G CA -0.373 44.700 45.100 -0.044 0.000 1.017 29 G HN 0.882 nan 8.290 nan 0.000 0.470 30 S N -0.863 114.870 115.700 0.055 0.000 2.614 30 S HA 0.478 4.948 4.470 -0.000 0.000 0.265 30 S C 0.610 175.295 174.600 0.142 0.000 1.303 30 S CA 0.836 59.092 58.200 0.093 0.000 1.000 30 S CB 0.931 64.171 63.200 0.066 0.000 0.935 30 S HN 1.724 nan 8.310 nan 0.000 0.551 31 N N 0.061 118.860 118.700 0.165 0.000 2.725 31 N HA -0.153 4.587 4.740 -0.000 0.000 0.251 31 N C -0.964 174.635 175.510 0.149 0.000 1.031 31 N CA 0.910 54.029 53.050 0.115 0.000 0.720 31 N CB -1.197 37.278 38.487 -0.021 0.000 0.930 31 N HN 0.717 nan 8.380 nan 0.000 0.543 32 W N 1.321 122.649 121.300 0.047 0.000 2.605 32 W HA 0.337 4.997 4.660 -0.000 0.000 0.327 32 W C -0.464 176.173 176.519 0.196 0.000 1.332 32 W CA -0.519 56.862 57.345 0.060 0.000 1.403 32 W CB 0.169 29.617 29.460 -0.019 0.000 1.452 32 W HN 0.161 nan 8.180 nan 0.000 0.503 33 C N 8.002 127.082 119.300 -0.367 0.000 2.382 33 C HA 0.599 5.059 4.460 -0.000 0.000 0.327 33 C C 0.284 174.967 174.990 -0.512 0.000 1.250 33 C CA -0.460 58.387 59.018 -0.286 0.000 1.707 33 C CB 1.083 28.748 27.740 -0.125 0.000 2.272 33 C HN 0.611 nan 8.230 nan 0.000 0.506 34 M N 2.988 122.425 119.600 -0.271 0.000 2.213 34 M HA 0.594 5.074 4.480 -0.000 0.000 0.286 34 M C 0.136 176.221 176.300 -0.357 0.000 1.008 34 M CA 0.111 55.209 55.300 -0.335 0.000 0.937 34 M CB 2.047 34.550 32.600 -0.161 0.000 1.600 34 M HN 0.948 nan 8.290 nan 0.000 0.450 35 G N 2.267 110.741 108.800 -0.544 0.000 2.650 35 G HA2 0.694 4.654 3.960 -0.000 0.000 0.310 35 G HA3 0.694 4.654 3.960 -0.000 0.000 0.310 35 G C -2.550 171.848 174.900 -0.836 0.000 1.270 35 G CA -0.466 44.298 45.100 -0.559 0.000 0.810 35 G HN 0.657 nan 8.290 nan 0.000 0.493 36 W N 0.431 121.613 121.300 -0.196 0.000 2.998 36 W HA 0.524 5.184 4.660 -0.000 0.000 0.335 36 W C -1.331 175.065 176.519 -0.204 0.000 1.110 36 W CA -0.921 56.263 57.345 -0.267 0.000 1.230 36 W CB 2.010 31.483 29.460 0.022 0.000 1.405 36 W HN 0.541 nan 8.180 nan 0.000 0.493 37 F N 1.480 121.541 119.950 0.186 0.000 2.449 37 F HA 0.689 5.216 4.527 -0.000 0.000 0.342 37 F C 0.231 176.068 175.800 0.061 0.000 1.127 37 F CA -1.448 56.605 58.000 0.088 0.000 0.975 37 F CB 1.109 40.134 39.000 0.041 0.000 1.146 37 F HN 0.204 nan 8.300 nan 0.000 0.444 38 R N 3.021 123.597 120.500 0.127 0.000 2.460 38 R HA 0.503 4.843 4.340 -0.000 0.000 0.303 38 R C -0.998 175.324 176.300 0.037 0.000 0.968 38 R CA -0.770 55.298 56.100 -0.053 0.000 0.889 38 R CB 1.906 31.958 30.300 -0.414 0.000 1.123 38 R HN 0.784 nan 8.270 nan 0.000 0.455 39 Q N 4.235 124.081 119.800 0.077 0.000 2.309 39 Q HA 0.362 4.702 4.340 -0.000 0.000 0.264 39 Q C -1.661 174.364 176.000 0.042 0.000 1.008 39 Q CA -0.859 54.996 55.803 0.087 0.000 0.853 39 Q CB 2.009 30.849 28.738 0.170 0.000 1.314 39 Q HN 0.673 nan 8.270 nan 0.000 0.448 40 L N 2.280 123.520 121.223 0.029 0.000 2.372 40 L HA 0.624 4.964 4.340 -0.000 0.000 0.274 40 L C 0.065 176.951 176.870 0.026 0.000 0.988 40 L CA 0.040 54.891 54.840 0.019 0.000 0.833 40 L CB 1.810 43.872 42.059 0.004 0.000 1.236 40 L HN 0.913 nan 8.230 nan 0.000 0.410 41 A N 2.789 125.628 122.820 0.032 0.000 2.739 41 A HA 0.113 4.433 4.320 -0.000 0.000 0.296 41 A C 1.375 178.979 177.584 0.033 0.000 1.488 41 A CA 1.101 53.157 52.037 0.031 0.000 0.746 41 A CB -1.912 17.101 19.000 0.021 0.000 1.047 41 A HN 1.977 nan 8.150 nan 0.000 0.477 42 G N -1.846 106.982 108.800 0.047 0.000 2.148 42 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 42 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 42 G C 0.266 175.186 174.900 0.033 0.000 0.981 42 G CA 1.213 46.340 45.100 0.045 0.000 0.670 42 G HN 1.110 nan 8.290 nan 0.000 0.528 43 K N -0.032 120.387 120.400 0.032 0.000 2.132 43 K HA 0.365 4.685 4.320 -0.000 0.000 0.240 43 K C 0.561 177.173 176.600 0.019 0.000 1.036 43 K CA -0.501 55.798 56.287 0.020 0.000 0.888 43 K CB 0.325 32.835 32.500 0.017 0.000 1.071 43 K HN 0.159 nan 8.250 nan 0.000 0.502 44 E N 2.692 122.894 120.200 0.003 0.000 2.415 44 E HA 0.023 4.373 4.350 -0.000 0.000 0.263 44 E C -2.263 174.333 176.600 -0.006 0.000 0.995 44 E CA -1.426 54.966 56.400 -0.013 0.000 0.915 44 E CB 0.353 30.041 29.700 -0.019 0.000 0.951 44 E HN 0.137 nan 8.360 nan 0.000 0.449 45 P HA 0.023 nan 4.420 nan 0.000 0.266 45 P C -1.032 176.266 177.300 -0.004 0.000 1.215 45 P CA 0.278 63.371 63.100 -0.012 0.000 0.763 45 P CB 0.516 32.135 31.700 -0.135 0.000 0.806 46 E N 2.652 122.893 120.200 0.069 0.000 2.145 46 E HA 0.273 4.623 4.350 -0.000 0.000 0.270 46 E C -0.318 176.381 176.600 0.166 0.000 0.906 46 E CA -1.051 55.401 56.400 0.086 0.000 0.761 46 E CB 1.302 31.032 29.700 0.050 0.000 1.116 46 E HN 0.385 nan 8.360 nan 0.000 0.408 47 L N 5.360 126.711 121.223 0.212 0.000 2.562 47 L HA -0.012 4.328 4.340 -0.000 0.000 0.271 47 L C 0.607 177.617 176.870 0.233 0.000 1.167 47 L CA 0.628 55.627 54.840 0.265 0.000 0.917 47 L CB 0.630 42.831 42.059 0.236 0.000 1.187 47 L HN 0.552 nan 8.230 nan 0.000 0.482 48 V N 6.175 126.195 119.914 0.178 0.000 2.403 48 V HA 0.131 4.251 4.120 -0.000 0.000 0.239 48 V C 0.678 176.813 176.094 0.068 0.000 1.041 48 V CA 0.363 62.707 62.300 0.074 0.000 1.051 48 V CB 0.278 32.101 31.823 0.000 0.000 0.704 48 V HN 0.568 nan 8.190 nan 0.000 0.472 49 V N -0.739 119.273 119.914 0.165 0.000 3.007 49 V HA 0.925 5.045 4.120 -0.000 0.000 0.311 49 V C -1.366 174.784 176.094 0.094 0.000 1.120 49 V CA 0.165 62.537 62.300 0.121 0.000 0.980 49 V CB 1.877 33.870 31.823 0.284 0.000 1.033 49 V HN 0.710 nan 8.190 nan 0.000 0.429 50 A N 4.447 127.228 122.820 -0.066 0.000 2.599 50 A HA 0.807 5.127 4.320 -0.000 0.000 0.294 50 A C -2.127 175.417 177.584 -0.066 0.000 1.055 50 A CA -0.407 51.591 52.037 -0.065 0.000 0.683 50 A CB 1.671 20.661 19.000 -0.016 0.000 1.278 50 A HN 1.683 nan 8.150 nan 0.000 0.412 51 L N 1.226 122.475 121.223 0.044 0.000 2.409 51 L HA 0.734 5.074 4.340 -0.000 0.000 0.272 51 L C -0.848 176.041 176.870 0.033 0.000 0.980 51 L CA -0.326 54.522 54.840 0.014 0.000 0.826 51 L CB 1.926 43.857 42.059 -0.214 0.000 1.268 51 L HN 0.712 nan 8.230 nan 0.000 0.407 52 N N 3.588 122.348 118.700 0.099 0.000 2.414 52 N HA 0.265 5.005 4.740 -0.000 0.000 0.256 52 N C 0.388 175.944 175.510 0.076 0.000 1.029 52 N CA -0.034 53.032 53.050 0.027 0.000 0.948 52 N CB 0.451 38.853 38.487 -0.142 0.000 1.102 52 N HN 0.586 nan 8.380 nan 0.000 0.496 53 F N 1.249 121.266 119.950 0.111 0.000 2.102 53 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 53 F C 1.881 177.760 175.800 0.133 0.000 1.105 53 F CA 1.182 59.270 58.000 0.147 0.000 1.239 53 F CB 0.065 39.207 39.000 0.237 0.000 0.991 53 F HN 0.528 nan 8.300 nan 0.000 0.474 54 D N -1.456 119.151 120.400 0.346 0.000 2.218 54 D HA -0.190 4.450 4.640 -0.000 0.000 0.204 54 D C 1.487 177.827 176.300 0.067 0.000 0.976 54 D CA 1.488 55.610 54.000 0.203 0.000 0.853 54 D CB -0.203 40.737 40.800 0.232 0.000 0.939 54 D HN 0.356 nan 8.370 nan 0.000 0.481 55 Y N -0.067 120.262 120.300 0.048 0.000 2.430 55 Y HA 0.057 4.607 4.550 -0.000 0.000 0.248 55 Y C 0.268 176.185 175.900 0.028 0.000 1.108 55 Y CA -0.331 57.783 58.100 0.023 0.000 1.264 55 Y CB 0.664 39.119 38.460 -0.009 0.000 1.172 55 Y HN -0.227 nan 8.280 nan 0.000 0.520 56 D N 0.333 120.819 120.400 0.143 0.000 2.772 56 D HA -0.238 4.402 4.640 -0.000 0.000 0.233 56 D C -0.577 175.781 176.300 0.097 0.000 1.143 56 D CA 0.735 54.781 54.000 0.078 0.000 0.700 56 D CB -1.064 39.770 40.800 0.057 0.000 1.076 56 D HN 0.196 nan 8.370 nan 0.000 0.430 57 M N 0.308 119.990 119.600 0.137 0.000 2.294 57 M HA 0.394 4.874 4.480 -0.000 0.000 0.335 57 M C -0.067 176.356 176.300 0.205 0.000 1.079 57 M CA -0.252 55.149 55.300 0.168 0.000 0.982 57 M CB 1.991 34.707 32.600 0.195 0.000 1.651 57 M HN 0.120 nan 8.290 nan 0.000 0.437 58 T N 0.761 115.371 114.554 0.094 0.000 2.823 58 T HA 0.542 4.892 4.350 -0.000 0.000 0.279 58 T C -1.219 173.298 174.700 -0.304 0.000 0.998 58 T CA -0.636 61.379 62.100 -0.142 0.000 0.994 58 T CB 1.072 69.768 68.868 -0.287 0.000 0.960 58 T HN 0.560 nan 8.240 nan 0.000 0.448 59 Y N 2.776 122.626 120.300 -0.751 0.000 2.341 59 Y HA 0.601 5.151 4.550 -0.000 0.000 0.338 59 Y C -1.989 173.503 175.900 -0.681 0.000 0.965 59 Y CA -1.599 56.040 58.100 -0.768 0.000 1.108 59 Y CB 1.200 38.901 38.460 -1.265 0.000 1.180 59 Y HN 0.724 nan 8.280 nan 0.000 0.458 60 Y N 4.578 124.338 120.300 -0.900 0.000 2.346 60 Y HA 0.661 5.211 4.550 -0.000 0.000 0.332 60 Y C 0.164 175.521 175.900 -0.904 0.000 0.985 60 Y CA -1.158 56.521 58.100 -0.701 0.000 1.112 60 Y CB 1.455 39.718 38.460 -0.330 0.000 1.170 60 Y HN 0.865 nan 8.280 nan 0.000 0.447 61 A N 2.354 124.801 122.820 -0.622 0.000 2.511 61 A HA 0.069 4.389 4.320 -0.000 0.000 0.242 61 A C 0.987 178.441 177.584 -0.217 0.000 1.069 61 A CA -0.201 51.626 52.037 -0.351 0.000 0.763 61 A CB 0.215 19.134 19.000 -0.134 0.000 1.001 61 A HN 0.878 nan 8.150 nan 0.000 0.498 62 D N 1.974 122.293 120.400 -0.134 0.000 2.203 62 D HA -0.219 4.421 4.640 -0.000 0.000 0.199 62 D C 2.188 178.431 176.300 -0.095 0.000 0.997 62 D CA 2.031 55.976 54.000 -0.092 0.000 0.863 62 D CB -0.403 40.369 40.800 -0.047 0.000 0.928 62 D HN 0.738 nan 8.370 nan 0.000 0.458 63 S N 0.244 115.883 115.700 -0.101 0.000 2.419 63 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 63 S C 2.021 176.532 174.600 -0.148 0.000 1.016 63 S CA 1.264 59.402 58.200 -0.102 0.000 0.974 63 S CB -0.360 62.786 63.200 -0.090 0.000 0.786 63 S HN 0.313 nan 8.310 nan 0.000 0.492 64 V N -3.810 115.966 119.914 -0.231 0.000 3.477 64 V HA 0.440 4.560 4.120 -0.000 0.000 0.297 64 V C 0.364 176.326 176.094 -0.221 0.000 1.433 64 V CA -0.600 61.494 62.300 -0.342 0.000 1.052 64 V CB -0.339 30.951 31.823 -0.890 0.000 0.895 64 V HN 0.025 nan 8.190 nan 0.000 0.438 65 K N 2.181 122.472 120.400 -0.181 0.000 2.472 65 K HA 0.291 4.611 4.320 -0.000 0.000 0.280 65 K C 1.410 177.908 176.600 -0.169 0.000 1.028 65 K CA 1.314 57.484 56.287 -0.196 0.000 1.045 65 K CB 0.355 32.775 32.500 -0.134 0.000 0.902 65 K HN 0.920 nan 8.250 nan 0.000 0.478 66 G N 3.866 112.520 108.800 -0.243 0.000 2.199 66 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 66 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 66 G C 1.022 175.864 174.900 -0.097 0.000 0.982 66 G CA 0.598 45.599 45.100 -0.165 0.000 0.632 66 G HN 0.652 nan 8.290 nan 0.000 0.529 67 R N -1.180 119.303 120.500 -0.029 0.000 2.191 67 R HA 0.417 4.757 4.340 -0.000 0.000 0.196 67 R C 0.435 176.838 176.300 0.171 0.000 0.991 67 R CA 0.144 56.303 56.100 0.098 0.000 1.075 67 R CB 0.364 30.795 30.300 0.220 0.000 1.040 67 R HN 0.350 nan 8.270 nan 0.000 0.526 68 F N 0.543 120.390 119.950 -0.170 0.000 2.443 68 F HA 0.370 4.897 4.527 -0.000 0.000 0.335 68 F C -0.139 175.557 175.800 -0.173 0.000 1.104 68 F CA -0.783 57.153 58.000 -0.107 0.000 1.013 68 F CB 2.336 41.339 39.000 0.006 0.000 1.136 68 F HN -0.249 nan 8.300 nan 0.000 0.470 69 T N 2.647 117.267 114.554 0.111 0.000 2.949 69 T HA 0.390 4.740 4.350 -0.000 0.000 0.300 69 T C -0.737 174.107 174.700 0.240 0.000 0.988 69 T CA -0.742 61.443 62.100 0.142 0.000 0.993 69 T CB 1.279 70.160 68.868 0.022 0.000 0.984 69 T HN 0.375 nan 8.240 nan 0.000 0.442 70 V N 1.831 121.969 119.914 0.372 0.000 2.432 70 V HA 0.894 5.014 4.120 -0.000 0.000 0.275 70 V C 0.185 176.361 176.094 0.137 0.000 1.043 70 V CA -0.715 61.727 62.300 0.236 0.000 0.925 70 V CB 0.715 32.650 31.823 0.187 0.000 0.985 70 V HN 0.976 nan 8.190 nan 0.000 0.466 71 S N 3.943 119.703 115.700 0.099 0.000 2.632 71 S HA 1.002 5.472 4.470 -0.000 0.000 0.289 71 S C -0.660 173.968 174.600 0.048 0.000 1.115 71 S CA -1.153 57.082 58.200 0.059 0.000 0.889 71 S CB 2.578 65.813 63.200 0.059 0.000 1.116 71 S HN 1.285 nan 8.310 nan 0.000 0.486 72 R N -0.434 120.087 120.500 0.035 0.000 2.774 72 R HA 0.768 5.108 4.340 -0.000 0.000 0.272 72 R C -2.104 174.254 176.300 0.097 0.000 1.000 72 R CA -0.621 55.524 56.100 0.074 0.000 0.906 72 R CB 0.421 30.745 30.300 0.039 0.000 1.227 72 R HN 0.585 nan 8.270 nan 0.000 0.468 73 D N 0.593 121.071 120.400 0.130 0.000 2.233 73 D HA 0.242 4.882 4.640 -0.000 0.000 0.240 73 D C -0.531 175.853 176.300 0.140 0.000 1.074 73 D CA -0.276 53.791 54.000 0.111 0.000 0.838 73 D CB 1.289 42.144 40.800 0.092 0.000 1.124 73 D HN 0.670 nan 8.370 nan 0.000 0.475 74 S N 2.774 118.542 115.700 0.114 0.000 2.629 74 S HA 0.291 4.761 4.470 -0.000 0.000 0.302 74 S C 1.359 176.017 174.600 0.097 0.000 1.244 74 S CA 0.022 58.291 58.200 0.114 0.000 1.098 74 S CB 0.282 63.529 63.200 0.079 0.000 0.858 74 S HN 1.045 nan 8.310 nan 0.000 0.502 75 G N 2.807 111.670 108.800 0.104 0.000 2.153 75 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.252 75 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.252 75 G C 0.610 175.539 174.900 0.049 0.000 0.994 75 G CA 0.608 45.741 45.100 0.055 0.000 0.698 75 G HN 0.856 nan 8.290 nan 0.000 0.521 76 K N 0.506 120.961 120.400 0.093 0.000 2.314 76 K HA 0.131 4.451 4.320 -0.000 0.000 0.198 76 K C 1.645 178.297 176.600 0.086 0.000 1.045 76 K CA 0.753 57.094 56.287 0.091 0.000 0.988 76 K CB -0.091 32.480 32.500 0.117 0.000 0.783 76 K HN 0.264 nan 8.250 nan 0.000 0.484 77 N N 0.269 119.016 118.700 0.078 0.000 2.741 77 N HA -0.151 4.589 4.740 -0.000 0.000 0.250 77 N C -1.253 174.358 175.510 0.169 0.000 1.115 77 N CA 1.526 54.590 53.050 0.023 0.000 0.724 77 N CB -1.598 36.878 38.487 -0.019 0.000 1.090 77 N HN 0.251 nan 8.380 nan 0.000 0.558 78 T N -0.403 114.309 114.554 0.264 0.000 2.881 78 T HA 0.470 4.820 4.350 -0.000 0.000 0.290 78 T C -0.353 174.525 174.700 0.298 0.000 1.000 78 T CA -0.492 61.757 62.100 0.248 0.000 0.978 78 T CB 2.947 71.916 68.868 0.168 0.000 0.997 78 T HN -0.032 nan 8.240 nan 0.000 0.443 79 V N 3.798 123.860 119.914 0.247 0.000 2.347 79 V HA 0.720 4.840 4.120 -0.000 0.000 0.280 79 V C -0.575 175.693 176.094 0.290 0.000 1.021 79 V CA -0.495 61.919 62.300 0.191 0.000 0.847 79 V CB -0.095 31.759 31.823 0.051 0.000 0.990 79 V HN 1.014 nan 8.190 nan 0.000 0.444 80 Y N 6.561 126.990 120.300 0.215 0.000 2.353 80 Y HA 0.796 5.346 4.550 -0.000 0.000 0.340 80 Y C -0.718 175.277 175.900 0.158 0.000 0.972 80 Y CA -0.953 57.255 58.100 0.179 0.000 1.157 80 Y CB 1.605 40.125 38.460 0.100 0.000 1.157 80 Y HN 0.877 nan 8.280 nan 0.000 0.495 81 L N 3.779 125.072 121.223 0.116 0.000 2.305 81 L HA 0.637 4.977 4.340 -0.000 0.000 0.284 81 L C -0.504 176.286 176.870 -0.132 0.000 1.013 81 L CA -1.111 53.750 54.840 0.036 0.000 0.819 81 L CB 2.082 44.167 42.059 0.043 0.000 1.227 81 L HN 0.777 nan 8.230 nan 0.000 0.417 82 Q N 5.106 124.840 119.800 -0.111 0.000 2.314 82 Q HA 0.558 4.898 4.340 -0.000 0.000 0.259 82 Q C -1.377 174.439 176.000 -0.306 0.000 0.951 82 Q CA -0.052 55.638 55.803 -0.188 0.000 0.909 82 Q CB 1.320 29.989 28.738 -0.113 0.000 1.236 82 Q HN 0.726 nan 8.270 nan 0.000 0.444 83 M N 3.730 123.038 119.600 -0.488 0.000 2.055 83 M HA 0.436 4.916 4.480 -0.000 0.000 0.347 83 M C -0.763 175.276 176.300 -0.436 0.000 1.123 83 M CA -0.692 54.139 55.300 -0.781 0.000 1.035 83 M CB 0.935 32.800 32.600 -1.226 0.000 1.484 83 M HN 0.397 nan 8.290 nan 0.000 0.428 84 N N 1.898 120.428 118.700 -0.284 0.000 2.430 84 N HA 0.337 5.077 4.740 -0.000 0.000 0.292 84 N C -0.267 175.186 175.510 -0.095 0.000 1.051 84 N CA -0.003 52.954 53.050 -0.155 0.000 0.917 84 N CB 1.461 39.885 38.487 -0.104 0.000 1.164 84 N HN 0.772 nan 8.380 nan 0.000 0.484 85 S N 0.170 115.825 115.700 -0.074 0.000 3.667 85 S HA -0.234 4.236 4.470 -0.000 0.000 0.405 85 S C -0.234 174.360 174.600 -0.010 0.000 0.913 85 S CA -0.063 58.115 58.200 -0.037 0.000 1.288 85 S CB -2.274 60.913 63.200 -0.020 0.000 0.905 85 S HN 0.520 nan 8.310 nan 0.000 0.550 86 L N 1.687 122.890 121.223 -0.033 0.000 2.704 86 L HA 0.167 4.507 4.340 -0.000 0.000 0.279 86 L C 1.244 178.130 176.870 0.026 0.000 1.147 86 L CA 0.732 55.574 54.840 0.002 0.000 0.994 86 L CB 0.104 42.133 42.059 -0.049 0.000 1.332 86 L HN 0.424 nan 8.230 nan 0.000 0.471 87 K N 4.858 125.291 120.400 0.056 0.000 2.187 87 K HA 0.227 4.547 4.320 -0.000 0.000 0.247 87 K C -1.969 174.654 176.600 0.039 0.000 1.019 87 K CA -1.335 54.977 56.287 0.040 0.000 0.893 87 K CB 0.331 32.857 32.500 0.043 0.000 1.025 87 K HN 0.237 nan 8.250 nan 0.000 0.500 88 P HA -0.036 nan 4.420 nan 0.000 0.274 88 P C -0.588 176.730 177.300 0.029 0.000 1.260 88 P CA 0.236 63.350 63.100 0.023 0.000 0.793 88 P CB 0.313 32.021 31.700 0.014 0.000 1.048 89 E N -1.454 118.762 120.200 0.027 0.000 2.805 89 E HA -0.266 4.084 4.350 -0.000 0.000 0.266 89 E C -0.427 176.195 176.600 0.036 0.000 1.092 89 E CA 1.119 57.534 56.400 0.025 0.000 0.781 89 E CB -2.776 26.932 29.700 0.014 0.000 1.379 89 E HN 0.478 nan 8.360 nan 0.000 0.433 90 D N 0.423 120.863 120.400 0.066 0.000 2.349 90 D HA 0.034 4.674 4.640 -0.000 0.000 0.214 90 D C -0.173 176.216 176.300 0.148 0.000 1.063 90 D CA 0.309 54.381 54.000 0.120 0.000 0.847 90 D CB 0.298 41.208 40.800 0.183 0.000 0.933 90 D HN 0.148 nan 8.370 nan 0.000 0.513 91 T N 1.706 116.314 114.554 0.091 0.000 2.775 91 T HA 0.429 4.779 4.350 -0.000 0.000 0.281 91 T C 0.112 174.848 174.700 0.059 0.000 0.908 91 T CA -0.021 62.127 62.100 0.080 0.000 1.123 91 T CB 0.571 69.465 68.868 0.043 0.000 0.879 91 T HN 0.066 nan 8.240 nan 0.000 0.547 92 A N 3.595 126.464 122.820 0.082 0.000 2.599 92 A HA 0.725 5.045 4.320 -0.000 0.000 0.290 92 A C -1.266 176.312 177.584 -0.010 0.000 1.101 92 A CA -0.975 51.053 52.037 -0.014 0.000 0.674 92 A CB 0.879 19.798 19.000 -0.135 0.000 1.277 92 A HN 0.615 nan 8.150 nan 0.000 0.419 93 I N 1.326 121.820 120.570 -0.127 0.000 2.308 93 I HA 0.241 4.411 4.170 -0.000 0.000 0.293 93 I C -1.074 174.751 176.117 -0.486 0.000 1.078 93 I CA 0.189 61.323 61.300 -0.277 0.000 1.292 93 I CB -0.186 37.605 38.000 -0.349 0.000 1.423 93 I HN 0.418 nan 8.210 nan 0.000 0.493 94 Y N 6.452 126.525 120.300 -0.378 0.000 2.539 94 Y HA 0.245 4.795 4.550 -0.000 0.000 0.352 94 Y C -0.244 175.525 175.900 -0.218 0.000 1.004 94 Y CA 0.019 57.972 58.100 -0.244 0.000 1.278 94 Y CB -0.232 38.050 38.460 -0.297 0.000 1.136 94 Y HN 0.397 nan 8.280 nan 0.000 0.528 95 Y N 1.470 121.877 120.300 0.178 0.000 2.323 95 Y HA 0.318 4.868 4.550 -0.000 0.000 0.331 95 Y C 0.476 176.294 175.900 -0.137 0.000 1.092 95 Y CA -0.879 57.187 58.100 -0.056 0.000 1.150 95 Y CB 0.894 39.246 38.460 -0.181 0.000 1.200 95 Y HN 0.508 nan 8.280 nan 0.000 0.472 96 c N 3.429 121.974 118.600 -0.092 0.000 2.601 96 c HA 0.745 5.315 4.570 -0.000 0.000 0.409 96 c C 0.321 174.063 174.090 -0.580 0.000 1.293 96 c CA -0.463 55.600 56.329 -0.444 0.000 2.101 96 c CB -1.358 41.006 42.510 -0.242 0.000 2.639 96 c HN 0.842 nan 8.230 nan 0.000 0.592 97 A N 4.291 126.664 122.820 -0.745 0.000 2.331 97 A HA 0.854 5.174 4.320 -0.000 0.000 0.320 97 A C -0.545 176.892 177.584 -0.244 0.000 1.138 97 A CA -0.163 51.561 52.037 -0.523 0.000 0.790 97 A CB 1.035 19.543 19.000 -0.819 0.000 1.206 97 A HN 1.720 nan 8.150 nan 0.000 0.470 98 A N 2.974 125.801 122.820 0.011 0.000 2.414 98 A HA 0.811 5.131 4.320 -0.000 0.000 0.286 98 A C -0.363 177.165 177.584 -0.093 0.000 1.073 98 A CA -0.571 51.332 52.037 -0.223 0.000 0.727 98 A CB 0.925 19.890 19.000 -0.058 0.000 1.215 98 A HN 1.481 nan 8.150 nan 0.000 0.430 99 R N 0.467 120.724 120.500 -0.405 0.000 2.663 99 R HA 0.720 5.060 4.340 -0.000 0.000 0.267 99 R C -1.433 174.817 176.300 -0.084 0.000 1.038 99 R CA -0.312 55.665 56.100 -0.206 0.000 0.886 99 R CB 1.390 31.378 30.300 -0.521 0.000 1.249 99 R HN 0.665 nan 8.270 nan 0.000 0.463 100 S N 0.578 116.351 115.700 0.122 0.000 2.429 100 S HA 0.610 5.080 4.470 -0.000 0.000 0.302 100 S C 0.539 175.138 174.600 -0.001 0.000 1.115 100 S CA 0.561 58.863 58.200 0.169 0.000 1.095 100 S CB 0.904 64.227 63.200 0.204 0.000 0.987 100 S HN 1.206 nan 8.310 nan 0.000 0.474 101 G N 2.702 111.480 108.800 -0.037 0.000 2.200 101 G HA2 0.333 4.293 3.960 -0.000 0.000 0.145 101 G HA3 0.333 4.293 3.960 -0.000 0.000 0.145 101 G C 0.941 175.741 174.900 -0.167 0.000 1.021 101 G CA 0.111 45.155 45.100 -0.092 0.000 0.720 101 G HN 1.940 nan 8.290 nan 0.000 0.494 102 G N -0.826 107.839 108.800 -0.225 0.000 2.698 102 G HA2 0.159 4.119 3.960 -0.000 0.000 0.225 102 G HA3 0.159 4.119 3.960 -0.000 0.000 0.225 102 G C -0.004 174.720 174.900 -0.293 0.000 1.345 102 G CA -0.331 44.532 45.100 -0.395 0.000 0.871 102 G HN 1.178 nan 8.290 nan 0.000 0.540 103 F N 0.584 120.451 119.950 -0.138 0.000 2.471 103 F HA 0.561 5.088 4.527 -0.000 0.000 0.353 103 F C 1.128 176.855 175.800 -0.122 0.000 1.113 103 F CA 0.647 58.562 58.000 -0.141 0.000 1.262 103 F CB 1.510 40.366 39.000 -0.240 0.000 1.146 103 F HN 0.577 nan 8.300 nan 0.000 0.578 104 S N 0.045 115.841 115.700 0.160 0.000 2.535 104 S HA 0.259 4.729 4.470 -0.000 0.000 0.272 104 S C 0.338 175.066 174.600 0.214 0.000 1.149 104 S CA -0.349 57.926 58.200 0.124 0.000 0.888 104 S CB 1.444 64.685 63.200 0.069 0.000 1.110 104 S HN 0.690 nan 8.310 nan 0.000 0.463 105 S N 2.580 118.347 115.700 0.112 0.000 2.446 105 S HA 0.068 4.538 4.470 -0.000 0.000 0.225 105 S C 0.700 175.360 174.600 0.101 0.000 1.016 105 S CA 0.151 58.409 58.200 0.096 0.000 0.943 105 S CB -0.398 62.824 63.200 0.037 0.000 0.786 105 S HN 0.675 nan 8.310 nan 0.000 0.508 106 N N 2.441 121.213 118.700 0.121 0.000 2.405 106 N HA 0.085 4.825 4.740 -0.000 0.000 0.260 106 N C 0.929 176.557 175.510 0.196 0.000 1.152 106 N CA -0.114 52.992 53.050 0.092 0.000 0.948 106 N CB 0.949 39.473 38.487 0.062 0.000 1.111 106 N HN 0.582 nan 8.380 nan 0.000 0.485 107 R N 3.011 123.513 120.500 0.002 0.000 2.161 107 R HA 0.049 4.389 4.340 -0.000 0.000 0.213 107 R C 1.569 177.887 176.300 0.030 0.000 1.055 107 R CA 0.694 56.735 56.100 -0.098 0.000 0.996 107 R CB -0.280 29.620 30.300 -0.668 0.000 0.901 107 R HN 0.556 nan 8.270 nan 0.000 0.456 108 E N 0.600 120.786 120.200 -0.023 0.000 2.187 108 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 108 E C -0.380 176.237 176.600 0.028 0.000 1.004 108 E CA 0.972 57.350 56.400 -0.036 0.000 0.813 108 E CB 0.122 29.798 29.700 -0.041 0.000 0.736 108 E HN 0.292 nan 8.360 nan 0.000 0.468 109 L N 1.210 122.494 121.223 0.102 0.000 2.445 109 L HA 0.308 4.648 4.340 -0.000 0.000 0.252 109 L C -1.528 175.428 176.870 0.143 0.000 1.105 109 L CA -0.137 54.756 54.840 0.088 0.000 0.943 109 L CB 0.996 43.070 42.059 0.024 0.000 1.277 109 L HN 0.019 nan 8.230 nan 0.000 0.465 110 Y N 0.186 120.525 120.300 0.064 0.000 2.433 110 Y HA 0.231 4.781 4.550 -0.000 0.000 0.337 110 Y C 1.042 177.017 175.900 0.125 0.000 1.026 110 Y CA -0.614 57.559 58.100 0.122 0.000 1.037 110 Y CB 2.115 40.711 38.460 0.226 0.000 1.245 110 Y HN 0.375 nan 8.280 nan 0.000 0.443 111 D N 2.117 122.642 120.400 0.209 0.000 2.097 111 D HA -0.024 4.616 4.640 -0.000 0.000 0.195 111 D C 0.576 177.032 176.300 0.259 0.000 0.989 111 D CA 1.319 55.443 54.000 0.207 0.000 0.827 111 D CB 0.345 41.278 40.800 0.221 0.000 0.966 111 D HN 0.665 nan 8.370 nan 0.000 0.456 112 G N -0.580 108.410 108.800 0.318 0.000 2.566 112 G HA2 0.387 4.347 3.960 -0.000 0.000 0.311 112 G HA3 0.387 4.347 3.960 -0.000 0.000 0.311 112 G C -2.031 173.094 174.900 0.375 0.000 1.322 112 G CA -0.533 44.748 45.100 0.302 0.000 0.969 112 G HN 0.042 nan 8.290 nan 0.000 0.490 113 W N 1.933 123.318 121.300 0.141 0.000 2.785 113 W HA 0.643 5.303 4.660 -0.000 0.000 0.333 113 W C 0.280 176.878 176.519 0.132 0.000 1.062 113 W CA -0.665 56.765 57.345 0.142 0.000 1.233 113 W CB 2.205 31.733 29.460 0.113 0.000 1.413 113 W HN 0.779 nan 8.180 nan 0.000 0.489 114 G N 3.324 111.910 108.800 -0.357 0.000 2.425 114 G HA2 0.148 4.108 3.960 -0.000 0.000 0.302 114 G HA3 0.148 4.108 3.960 -0.000 0.000 0.302 114 G C 0.320 174.989 174.900 -0.385 0.000 1.159 114 G CA -0.293 44.655 45.100 -0.253 0.000 0.865 114 G HN 0.572 nan 8.290 nan 0.000 0.515 115 Q N 0.296 120.053 119.800 -0.071 0.000 2.061 115 Q HA 0.051 4.391 4.340 -0.000 0.000 0.204 115 Q C 1.236 177.291 176.000 0.091 0.000 0.984 115 Q CA 1.713 57.538 55.803 0.038 0.000 0.846 115 Q CB -0.136 28.655 28.738 0.088 0.000 0.902 115 Q HN 1.096 nan 8.270 nan 0.000 0.421 116 G N -0.347 108.472 108.800 0.033 0.000 2.521 116 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.589 116 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.589 116 G C -1.023 173.840 174.900 -0.061 0.000 1.501 116 G CA -0.208 44.841 45.100 -0.086 0.000 0.887 116 G HN 0.012 nan 8.290 nan 0.000 0.654 117 T N 0.787 115.287 114.554 -0.091 0.000 3.150 117 T HA 0.488 4.838 4.350 -0.000 0.000 0.383 117 T C 0.228 174.874 174.700 -0.089 0.000 1.313 117 T CA -0.301 61.749 62.100 -0.083 0.000 1.235 117 T CB 0.744 69.555 68.868 -0.095 0.000 1.088 117 T HN 0.884 nan 8.240 nan 0.000 0.556 118 Q N 3.269 123.030 119.800 -0.065 0.000 2.255 118 Q HA 0.289 4.629 4.340 -0.000 0.000 0.280 118 Q C -0.883 175.084 176.000 -0.054 0.000 1.068 118 Q CA 0.281 56.064 55.803 -0.033 0.000 0.911 118 Q CB 0.414 29.137 28.738 -0.025 0.000 1.157 118 Q HN 0.499 nan 8.270 nan 0.000 0.380 119 V N 5.020 124.923 119.914 -0.019 0.000 2.305 119 V HA 0.314 4.434 4.120 -0.000 0.000 0.275 119 V C -0.378 175.713 176.094 -0.005 0.000 1.020 119 V CA -0.528 61.726 62.300 -0.077 0.000 0.811 119 V CB 1.104 32.784 31.823 -0.238 0.000 1.031 119 V HN 0.929 nan 8.190 nan 0.000 0.439 120 T N 1.835 116.376 114.554 -0.022 0.000 2.781 120 T HA 0.653 5.003 4.350 -0.000 0.000 0.305 120 T C -0.446 174.243 174.700 -0.017 0.000 1.001 120 T CA -0.584 61.512 62.100 -0.006 0.000 0.950 120 T CB 1.109 69.973 68.868 -0.006 0.000 0.955 120 T HN 0.194 nan 8.240 nan 0.000 0.471 121 V N 4.207 124.117 119.914 -0.006 0.000 2.384 121 V HA 0.603 4.723 4.120 -0.000 0.000 0.287 121 V C 0.664 176.755 176.094 -0.005 0.000 1.020 121 V CA -0.653 61.639 62.300 -0.013 0.000 0.850 121 V CB 1.300 33.114 31.823 -0.014 0.000 0.987 121 V HN 1.145 nan 8.190 nan 0.000 0.436 122 S N 3.826 119.520 115.700 -0.011 0.000 2.718 122 S HA 0.804 5.274 4.470 -0.000 0.000 0.292 122 S C -0.037 174.558 174.600 -0.008 0.000 1.125 122 S CA -0.490 57.706 58.200 -0.007 0.000 1.013 122 S CB 1.942 65.137 63.200 -0.009 0.000 1.192 122 S HN 0.668 nan 8.310 nan 0.000 0.535 123 S N 0.000 115.696 115.700 -0.007 0.000 2.498 123 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 123 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 123 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517