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 1vox_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.910 174.900 0.017 0.000 0.946 2 G CA 0.000 45.110 45.100 0.016 0.000 0.502 3 N N 0.805 119.512 118.700 0.013 0.000 2.776 3 N HA 0.604 5.344 4.740 -0.000 0.000 0.319 3 N C -0.232 175.280 175.510 0.004 0.000 1.316 3 N CA -0.879 52.178 53.050 0.011 0.000 0.890 3 N CB 0.906 39.399 38.487 0.010 0.000 1.165 3 N HN 0.556 nan 8.380 nan 0.000 0.596 4 K N -0.148 120.248 120.400 -0.007 0.000 5.464 4 K HA -0.213 4.107 4.320 -0.000 0.000 0.546 4 K C -0.476 176.121 176.600 -0.005 0.000 1.400 4 K CA 0.413 56.685 56.287 -0.026 0.000 1.316 4 K CB -1.610 30.861 32.500 -0.049 0.000 1.861 4 K HN 0.527 nan 8.250 nan 0.000 0.307 5 I N -0.680 119.906 120.570 0.027 0.000 3.747 5 I HA 0.315 4.485 4.170 -0.000 0.000 0.250 5 I C 0.705 176.885 176.117 0.106 0.000 1.364 5 I CA -0.605 60.747 61.300 0.085 0.000 0.808 5 I CB -0.092 37.999 38.000 0.152 0.000 1.706 5 I HN 0.566 nan 8.210 nan 0.000 0.795 6 H N 2.575 121.682 119.070 0.062 0.000 2.690 6 H HA 0.401 4.957 4.556 -0.000 0.000 0.289 6 H C -2.052 173.364 175.328 0.148 0.000 1.089 6 H CA -2.597 53.493 56.048 0.070 0.000 1.299 6 H CB 0.720 30.537 29.762 0.091 0.000 1.405 6 H HN 0.325 nan 8.280 nan 0.000 0.463 7 P HA -0.187 nan 4.420 nan 0.000 0.215 7 P C 1.459 178.666 177.300 -0.156 0.000 1.153 7 P CA 1.206 64.232 63.100 -0.124 0.000 0.853 7 P CB 0.519 32.112 31.700 -0.178 0.000 0.788 8 I N -0.140 120.131 120.570 -0.498 0.000 2.423 8 I HA -0.177 3.993 4.170 -0.000 0.000 0.254 8 I C 2.680 178.678 176.117 -0.199 0.000 1.151 8 I CA 1.411 62.503 61.300 -0.345 0.000 1.421 8 I CB -1.353 36.460 38.000 -0.313 0.000 1.079 8 I HN 0.007 nan 8.210 nan 0.000 0.431 9 G N 1.567 110.261 108.800 -0.176 0.000 2.553 9 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 9 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 9 G C 1.389 176.259 174.900 -0.051 0.000 1.195 9 G CA 0.914 46.015 45.100 0.003 0.000 0.779 9 G HN 0.230 nan 8.290 nan 0.000 0.577 10 F N 1.121 121.029 119.950 -0.070 0.000 2.043 10 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 10 F C 2.991 178.782 175.800 -0.016 0.000 1.118 10 F CA 1.900 59.887 58.000 -0.022 0.000 1.202 10 F CB -0.548 38.432 39.000 -0.032 0.000 0.965 10 F HN -0.003 nan 8.300 nan 0.000 0.482 11 R N 0.297 120.895 120.500 0.163 0.000 2.159 11 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 11 R C 2.170 178.494 176.300 0.040 0.000 1.131 11 R CA 1.199 57.344 56.100 0.076 0.000 0.982 11 R CB -0.883 29.430 30.300 0.021 0.000 0.868 11 R HN 0.366 nan 8.270 nan 0.000 0.453 12 L N -0.276 120.907 121.223 -0.066 0.000 2.137 12 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 12 L C 2.398 179.398 176.870 0.217 0.000 1.085 12 L CA 1.633 56.350 54.840 -0.205 0.000 0.760 12 L CB -0.543 40.951 42.059 -0.941 0.000 0.893 12 L HN 0.388 nan 8.230 nan 0.000 0.434 13 G N -1.317 107.707 108.800 0.372 0.000 2.545 13 G HA2 0.036 3.996 3.960 -0.000 0.000 0.212 13 G HA3 0.036 3.996 3.960 -0.000 0.000 0.212 13 G C 1.377 176.407 174.900 0.217 0.000 1.144 13 G CA -0.039 45.328 45.100 0.446 0.000 0.813 13 G HN 0.054 nan 8.290 nan 0.000 0.531 14 I N 1.442 122.109 120.570 0.161 0.000 3.284 14 I HA 0.077 4.247 4.170 -0.000 0.000 0.231 14 I C 1.692 177.858 176.117 0.083 0.000 1.041 14 I CA 1.372 62.736 61.300 0.107 0.000 1.478 14 I CB -1.336 36.723 38.000 0.097 0.000 1.340 14 I HN 0.143 nan 8.210 nan 0.000 0.449 15 T N 0.428 115.021 114.554 0.065 0.000 3.379 15 T HA 0.556 4.906 4.350 -0.000 0.000 0.274 15 T C 0.045 174.759 174.700 0.022 0.000 1.555 15 T CA -0.408 61.715 62.100 0.037 0.000 1.297 15 T CB -0.205 68.675 68.868 0.020 0.000 1.132 15 T HN 0.275 nan 8.240 nan 0.000 0.722 16 R N 1.249 121.770 120.500 0.036 0.000 2.648 16 R HA 0.106 4.446 4.340 -0.000 0.000 0.214 16 R C -1.671 174.655 176.300 0.044 0.000 1.269 16 R CA -0.250 55.856 56.100 0.010 0.000 0.808 16 R CB -0.726 29.553 30.300 -0.035 0.000 1.444 16 R HN 0.353 nan 8.270 nan 0.000 0.350 17 D N 2.929 123.371 120.400 0.071 0.000 2.772 17 D HA -0.195 4.445 4.640 -0.000 0.000 0.227 17 D C 0.306 176.697 176.300 0.152 0.000 1.114 17 D CA 0.876 54.950 54.000 0.124 0.000 0.832 17 D CB 0.475 41.335 40.800 0.100 0.000 1.154 17 D HN 0.288 nan 8.370 nan 0.000 0.514 18 W N 1.690 123.004 121.300 0.023 0.000 2.073 18 W HA -0.084 4.576 4.660 -0.000 0.000 0.358 18 W C 1.365 177.907 176.519 0.037 0.000 1.321 18 W CA 0.012 57.370 57.345 0.021 0.000 1.317 18 W CB 0.537 29.988 29.460 -0.014 0.000 1.226 18 W HN 0.528 nan 8.180 nan 0.000 0.622 19 E N 0.265 120.639 120.200 0.291 0.000 2.065 19 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 19 E C 1.114 177.906 176.600 0.321 0.000 0.960 19 E CA 0.558 57.095 56.400 0.227 0.000 0.824 19 E CB -0.378 29.395 29.700 0.122 0.000 0.793 19 E HN 0.095 nan 8.360 nan 0.000 0.459 20 S N 2.142 118.107 115.700 0.441 0.000 3.456 20 S HA 0.095 4.565 4.470 -0.000 0.000 0.229 20 S C -0.298 174.391 174.600 0.147 0.000 1.416 20 S CA -0.239 58.212 58.200 0.420 0.000 1.197 20 S CB -0.585 62.860 63.200 0.408 0.000 1.201 20 S HN 0.160 nan 8.310 nan 0.000 0.479 21 R N 1.671 122.289 120.500 0.196 0.000 2.221 21 R HA 0.632 4.972 4.340 -0.000 0.000 0.327 21 R C -0.391 175.987 176.300 0.129 0.000 1.033 21 R CA -0.625 55.456 56.100 -0.033 0.000 0.887 21 R CB 0.351 30.716 30.300 0.109 0.000 1.057 21 R HN 0.472 nan 8.270 nan 0.000 0.455 22 W N 1.365 122.685 121.300 0.033 0.000 2.929 22 W HA 0.306 4.966 4.660 0.000 0.000 0.363 22 W C -2.125 174.475 176.519 0.136 0.000 1.168 22 W CA -1.274 56.111 57.345 0.066 0.000 1.163 22 W CB 0.406 29.880 29.460 0.022 0.000 1.455 22 W HN 0.456 nan 8.180 nan 0.000 0.568 23 Y N 1.459 121.963 120.300 0.340 0.000 2.332 23 Y HA 0.585 5.135 4.550 -0.000 0.000 0.326 23 Y C 0.134 176.240 175.900 0.344 0.000 0.978 23 Y CA 0.274 58.511 58.100 0.229 0.000 1.205 23 Y CB 1.341 39.865 38.460 0.106 0.000 1.131 23 Y HN 0.656 nan 8.280 nan 0.000 0.462 24 A N 3.130 125.982 122.820 0.054 0.000 1.748 24 A HA 0.754 5.074 4.320 -0.000 0.000 0.171 24 A C 0.886 178.437 177.584 -0.055 0.000 1.736 24 A CA 0.470 52.577 52.037 0.116 0.000 1.179 24 A CB -0.519 18.689 19.000 0.347 0.000 0.961 24 A HN 1.657 nan 8.150 nan 0.000 0.653 25 G N -0.399 108.514 108.800 0.188 0.000 2.512 25 G HA2 0.050 4.010 3.960 -0.000 0.000 0.210 25 G HA3 0.050 4.010 3.960 -0.000 0.000 0.210 25 G C 0.197 175.077 174.900 -0.033 0.000 1.295 25 G CA 0.361 45.404 45.100 -0.097 0.000 0.934 25 G HN 1.037 nan 8.290 nan 0.000 0.554 26 K N -1.107 119.203 120.400 -0.149 0.000 2.458 26 K HA -0.303 4.017 4.320 -0.000 0.000 0.146 26 K C 1.766 178.363 176.600 -0.006 0.000 1.423 26 K CA 1.884 58.121 56.287 -0.082 0.000 0.757 26 K CB -0.564 31.913 32.500 -0.040 0.000 0.547 26 K HN 0.682 nan 8.250 nan 0.000 1.002 27 K N 1.085 121.497 120.400 0.020 0.000 2.366 27 K HA -0.255 4.065 4.320 -0.000 0.000 0.202 27 K C 2.116 178.791 176.600 0.124 0.000 1.045 27 K CA 1.916 58.237 56.287 0.057 0.000 0.934 27 K CB -0.186 32.335 32.500 0.035 0.000 0.746 27 K HN 0.256 nan 8.250 nan 0.000 0.470 28 Q N -0.090 119.804 119.800 0.156 0.000 2.077 28 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 28 Q C 1.572 177.724 176.000 0.254 0.000 0.989 28 Q CA 1.652 57.565 55.803 0.183 0.000 0.853 28 Q CB -0.596 28.255 28.738 0.189 0.000 0.907 28 Q HN 0.380 nan 8.270 nan 0.000 0.418 29 Y N 0.775 121.132 120.300 0.094 0.000 2.425 29 Y HA -0.252 4.298 4.550 -0.000 0.000 0.285 29 Y C 2.111 178.056 175.900 0.074 0.000 1.170 29 Y CA 1.603 59.772 58.100 0.114 0.000 1.304 29 Y CB -0.364 38.142 38.460 0.077 0.000 0.972 29 Y HN 0.268 nan 8.280 nan 0.000 0.558 30 R N -2.161 118.460 120.500 0.202 0.000 2.146 30 R HA 0.012 4.352 4.340 -0.000 0.000 0.206 30 R C 1.853 178.202 176.300 0.081 0.000 1.049 30 R CA 1.085 57.256 56.100 0.117 0.000 1.029 30 R CB -0.504 29.855 30.300 0.099 0.000 0.949 30 R HN 0.258 nan 8.270 nan 0.000 0.471 31 H N 0.867 119.954 119.070 0.028 0.000 2.332 31 H HA 0.140 4.696 4.556 -0.000 0.000 0.316 31 H C 1.989 177.300 175.328 -0.027 0.000 1.069 31 H CA 1.024 57.071 56.048 -0.001 0.000 1.484 31 H CB -0.022 29.738 29.762 -0.004 0.000 1.496 31 H HN 0.150 nan 8.280 nan 0.000 0.623 32 L N 0.846 122.178 121.223 0.182 0.000 1.978 32 L HA -0.194 4.146 4.340 -0.000 0.000 0.218 32 L C 2.564 179.394 176.870 -0.067 0.000 1.075 32 L CA 1.706 56.561 54.840 0.026 0.000 0.767 32 L CB -0.752 41.281 42.059 -0.043 0.000 0.890 32 L HN 0.260 nan 8.230 nan 0.000 0.434 33 L N -0.627 120.550 121.223 -0.076 0.000 2.079 33 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 33 L C 2.565 179.399 176.870 -0.060 0.000 1.081 33 L CA 1.589 56.359 54.840 -0.117 0.000 0.752 33 L CB -0.216 41.785 42.059 -0.097 0.000 0.896 33 L HN 0.489 nan 8.230 nan 0.000 0.433 34 L N 0.053 121.258 121.223 -0.030 0.000 2.079 34 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 34 L C 2.652 179.488 176.870 -0.056 0.000 1.081 34 L CA 1.985 56.798 54.840 -0.045 0.000 0.752 34 L CB -0.434 41.578 42.059 -0.077 0.000 0.896 34 L HN 0.434 nan 8.230 nan 0.000 0.433 35 E N -0.341 119.831 120.200 -0.046 0.000 2.153 35 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 35 E C 1.346 177.909 176.600 -0.061 0.000 0.988 35 E CA 1.610 57.985 56.400 -0.041 0.000 0.811 35 E CB -0.347 29.350 29.700 -0.006 0.000 0.746 35 E HN 0.563 nan 8.360 nan 0.000 0.466 36 D N 1.205 121.553 120.400 -0.086 0.000 2.116 36 D HA -0.214 4.426 4.640 -0.000 0.000 0.193 36 D C 2.011 178.281 176.300 -0.050 0.000 0.998 36 D CA 1.703 55.649 54.000 -0.090 0.000 0.836 36 D CB -0.435 40.306 40.800 -0.100 0.000 0.951 36 D HN 0.323 nan 8.370 nan 0.000 0.449 37 Q N 0.084 119.860 119.800 -0.039 0.000 2.123 37 Q HA 0.009 4.349 4.340 -0.000 0.000 0.199 37 Q C 2.113 178.091 176.000 -0.037 0.000 0.966 37 Q CA 0.739 56.522 55.803 -0.034 0.000 0.845 37 Q CB -0.222 28.495 28.738 -0.035 0.000 0.907 37 Q HN 0.239 nan 8.270 nan 0.000 0.439 38 R N 0.507 120.982 120.500 -0.041 0.000 2.094 38 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 38 R C 1.975 178.256 176.300 -0.032 0.000 1.137 38 R CA 1.664 57.741 56.100 -0.037 0.000 0.943 38 R CB -0.323 29.954 30.300 -0.038 0.000 0.850 38 R HN 0.301 nan 8.270 nan 0.000 0.433 39 I N -0.071 120.479 120.570 -0.034 0.000 2.252 39 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 39 I C 2.565 178.669 176.117 -0.023 0.000 1.102 39 I CA 1.180 62.461 61.300 -0.030 0.000 1.385 39 I CB -0.356 37.620 38.000 -0.041 0.000 1.064 39 I HN 0.173 nan 8.210 nan 0.000 0.414 40 R N 1.087 121.572 120.500 -0.024 0.000 2.103 40 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 40 R C 2.511 178.804 176.300 -0.013 0.000 1.132 40 R CA 1.928 58.020 56.100 -0.014 0.000 0.925 40 R CB -1.160 29.131 30.300 -0.017 0.000 0.842 40 R HN 0.473 nan 8.270 nan 0.000 0.430 41 G N 0.918 109.704 108.800 -0.023 0.000 2.597 41 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.222 41 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.222 41 G C 1.340 176.230 174.900 -0.016 0.000 1.135 41 G CA 1.235 46.320 45.100 -0.025 0.000 0.759 41 G HN 0.161 nan 8.290 nan 0.000 0.595 42 L N -0.118 121.097 121.223 -0.012 0.000 2.013 42 L HA 0.050 4.390 4.340 -0.000 0.000 0.204 42 L C 2.907 179.780 176.870 0.005 0.000 1.081 42 L CA 1.051 55.888 54.840 -0.006 0.000 0.751 42 L CB -0.701 41.353 42.059 -0.009 0.000 0.901 42 L HN 0.362 nan 8.230 nan 0.000 0.440 43 L N -1.097 120.130 121.223 0.006 0.000 2.064 43 L HA -0.245 4.095 4.340 -0.000 0.000 0.216 43 L C 2.076 178.971 176.870 0.041 0.000 1.077 43 L CA 1.846 56.696 54.840 0.017 0.000 0.766 43 L CB -1.214 40.851 42.059 0.010 0.000 0.890 43 L HN 0.226 nan 8.230 nan 0.000 0.435 44 E N 0.822 121.049 120.200 0.044 0.000 2.017 44 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 44 E C 2.158 178.812 176.600 0.091 0.000 0.997 44 E CA 1.866 58.316 56.400 0.084 0.000 0.804 44 E CB -0.286 29.446 29.700 0.054 0.000 0.757 44 E HN 0.586 nan 8.360 nan 0.000 0.448 45 K N 0.611 121.024 120.400 0.022 0.000 2.211 45 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 45 K C 1.985 178.612 176.600 0.044 0.000 1.050 45 K CA 0.578 56.866 56.287 0.001 0.000 0.945 45 K CB 0.064 32.547 32.500 -0.028 0.000 0.732 45 K HN 0.041 nan 8.250 nan 0.000 0.451 46 E N 0.888 121.114 120.200 0.043 0.000 2.026 46 E HA -0.178 4.172 4.350 -0.000 0.000 0.206 46 E C 0.919 177.552 176.600 0.054 0.000 1.028 46 E CA 1.480 57.903 56.400 0.038 0.000 0.845 46 E CB -0.060 29.657 29.700 0.028 0.000 0.772 46 E HN 0.165 nan 8.360 nan 0.000 0.462 47 L N 0.243 121.509 121.223 0.071 0.000 3.141 47 L HA 0.147 4.487 4.340 -0.000 0.000 0.263 47 L C 0.810 177.738 176.870 0.096 0.000 1.312 47 L CA -0.179 54.700 54.840 0.065 0.000 1.012 47 L CB 0.052 42.130 42.059 0.032 0.000 1.408 47 L HN 0.035 nan 8.230 nan 0.000 0.559 48 Y N 1.155 121.449 120.300 -0.010 0.000 2.298 48 Y HA -0.308 4.242 4.550 -0.000 0.000 0.287 48 Y C 2.571 178.458 175.900 -0.023 0.000 1.164 48 Y CA 1.613 59.703 58.100 -0.017 0.000 1.229 48 Y CB 0.101 38.549 38.460 -0.021 0.000 0.977 48 Y HN 0.512 nan 8.280 nan 0.000 0.538 49 S N -0.813 114.906 115.700 0.033 0.000 2.481 49 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 49 S C 2.265 176.823 174.600 -0.070 0.000 0.996 49 S CA 0.513 58.695 58.200 -0.030 0.000 0.942 49 S CB -0.777 62.432 63.200 0.014 0.000 0.768 49 S HN 0.436 nan 8.310 nan 0.000 0.520 50 A N 1.962 124.746 122.820 -0.060 0.000 1.948 50 A HA 0.308 4.628 4.320 -0.000 0.000 0.220 50 A C 1.927 179.457 177.584 -0.091 0.000 1.177 50 A CA 1.330 53.333 52.037 -0.057 0.000 0.636 50 A CB -1.462 17.515 19.000 -0.037 0.000 0.815 50 A HN 1.703 nan 8.150 nan 0.000 0.449 51 G N -1.025 107.675 108.800 -0.166 0.000 2.207 51 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.216 51 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.216 51 G C 0.105 174.909 174.900 -0.159 0.000 1.053 51 G CA -0.008 44.980 45.100 -0.188 0.000 0.764 51 G HN 1.436 nan 8.290 nan 0.000 0.495 52 L N -2.497 118.622 121.223 -0.173 0.000 2.472 52 L HA 0.602 4.942 4.340 -0.000 0.000 0.273 52 L C 1.174 177.983 176.870 -0.101 0.000 1.254 52 L CA 0.728 55.510 54.840 -0.096 0.000 0.823 52 L CB 0.654 42.674 42.059 -0.064 0.000 1.096 52 L HN 0.979 nan 8.230 nan 0.000 0.521 53 A N 0.771 123.568 122.820 -0.037 0.000 2.654 53 A HA 0.339 4.659 4.320 -0.000 0.000 0.203 53 A C 0.468 178.043 177.584 -0.013 0.000 1.306 53 A CA -0.303 51.703 52.037 -0.053 0.000 1.041 53 A CB 0.259 19.223 19.000 -0.061 0.000 1.217 53 A HN 0.741 nan 8.150 nan 0.000 0.510 54 R N 0.150 120.683 120.500 0.055 0.000 2.983 54 R HA 0.354 4.694 4.340 -0.000 0.000 0.290 54 R C -1.804 174.561 176.300 0.108 0.000 1.327 54 R CA -0.174 55.988 56.100 0.104 0.000 1.062 54 R CB 1.412 31.834 30.300 0.204 0.000 1.307 54 R HN 0.026 nan 8.270 nan 0.000 0.389 55 V N 4.023 123.976 119.914 0.065 0.000 2.162 55 V HA 0.121 4.241 4.120 -0.000 0.000 0.255 55 V C -0.292 175.840 176.094 0.064 0.000 1.304 55 V CA -0.361 61.970 62.300 0.051 0.000 1.198 55 V CB 0.245 32.097 31.823 0.049 0.000 1.333 55 V HN 0.622 nan 8.190 nan 0.000 0.493 56 D N 3.749 124.179 120.400 0.050 0.000 2.372 56 D HA 0.506 5.146 4.640 -0.000 0.000 0.243 56 D C -0.213 176.124 176.300 0.063 0.000 1.121 56 D CA 0.285 54.324 54.000 0.064 0.000 0.898 56 D CB 1.124 41.941 40.800 0.028 0.000 1.202 56 D HN 0.381 nan 8.370 nan 0.000 0.428 57 I N 0.883 121.519 120.570 0.110 0.000 2.534 57 I HA 0.196 4.366 4.170 -0.000 0.000 0.288 57 I C -0.405 175.806 176.117 0.156 0.000 1.077 57 I CA -0.567 60.804 61.300 0.119 0.000 1.051 57 I CB 1.954 40.053 38.000 0.164 0.000 1.234 57 I HN 0.212 nan 8.210 nan 0.000 0.425 58 E N 5.952 126.212 120.200 0.101 0.000 3.167 58 E HA 0.262 4.612 4.350 -0.000 0.000 0.212 58 E C -0.544 176.107 176.600 0.085 0.000 1.143 58 E CA -0.474 55.996 56.400 0.116 0.000 1.002 58 E CB 0.745 30.489 29.700 0.074 0.000 1.315 58 E HN 0.404 nan 8.360 nan 0.000 0.422 59 R N 1.428 121.985 120.500 0.096 0.000 4.113 59 R HA 0.161 4.501 4.340 -0.000 0.000 0.179 59 R C 0.420 176.755 176.300 0.059 0.000 1.781 59 R CA -0.199 55.875 56.100 -0.042 0.000 1.402 59 R CB -0.246 29.810 30.300 -0.406 0.000 1.375 59 R HN 0.240 nan 8.270 nan 0.000 0.786 60 A N 1.516 124.372 122.820 0.061 0.000 2.492 60 A HA 0.238 4.558 4.320 -0.000 0.000 0.236 60 A C 0.726 178.344 177.584 0.058 0.000 1.078 60 A CA -0.073 52.012 52.037 0.080 0.000 0.773 60 A CB 0.197 19.228 19.000 0.052 0.000 1.023 60 A HN 0.694 nan 8.150 nan 0.000 0.504 61 A N 2.614 125.485 122.820 0.085 0.000 2.509 61 A HA 0.300 4.620 4.320 -0.000 0.000 0.282 61 A C 0.573 178.170 177.584 0.023 0.000 1.159 61 A CA 0.807 52.884 52.037 0.067 0.000 0.863 61 A CB -0.862 18.188 19.000 0.082 0.000 1.029 61 A HN 1.128 nan 8.150 nan 0.000 0.542 62 D N 0.873 121.268 120.400 -0.007 0.000 3.039 62 D HA -0.166 4.474 4.640 -0.000 0.000 0.222 62 D C -0.365 175.920 176.300 -0.026 0.000 1.179 62 D CA 1.500 55.483 54.000 -0.028 0.000 0.880 62 D CB -1.366 39.423 40.800 -0.018 0.000 1.115 62 D HN 0.742 nan 8.370 nan 0.000 0.416 63 N N 0.271 118.959 118.700 -0.019 0.000 2.664 63 N HA 0.166 4.906 4.740 -0.000 0.000 0.287 63 N C 0.119 175.618 175.510 -0.018 0.000 1.869 63 N CA -0.211 52.829 53.050 -0.016 0.000 0.832 63 N CB 1.253 39.739 38.487 -0.001 0.000 1.293 63 N HN -0.058 nan 8.380 nan 0.000 0.498 64 V N 0.553 120.441 119.914 -0.043 0.000 3.230 64 V HA 0.103 4.223 4.120 -0.000 0.000 0.302 64 V C 1.397 177.474 176.094 -0.028 0.000 1.158 64 V CA 0.872 63.142 62.300 -0.051 0.000 1.279 64 V CB 0.834 32.596 31.823 -0.101 0.000 0.983 64 V HN 0.536 nan 8.190 nan 0.000 0.506 65 A N 1.889 124.698 122.820 -0.017 0.000 1.922 65 A HA 0.638 4.958 4.320 -0.000 0.000 0.192 65 A C 0.380 177.956 177.584 -0.014 0.000 2.007 65 A CA 0.650 52.681 52.037 -0.009 0.000 1.054 65 A CB 0.200 19.204 19.000 0.008 0.000 1.106 65 A HN 1.428 nan 8.150 nan 0.000 0.639 66 V N 0.156 120.069 119.914 -0.001 0.000 3.553 66 V HA -0.122 3.998 4.120 -0.000 0.000 0.508 66 V C -0.428 175.650 176.094 -0.026 0.000 0.682 66 V CA 1.008 63.306 62.300 -0.004 0.000 2.060 66 V CB -1.402 30.411 31.823 -0.016 0.000 2.485 66 V HN 0.894 nan 8.190 nan 0.000 0.510 67 T N 3.747 118.275 114.554 -0.044 0.000 3.477 67 T HA 0.382 4.732 4.350 -0.000 0.000 0.277 67 T C -0.382 174.205 174.700 -0.188 0.000 1.090 67 T CA -0.333 61.702 62.100 -0.108 0.000 1.635 67 T CB 0.864 69.664 68.868 -0.114 0.000 0.817 67 T HN 0.752 nan 8.240 nan 0.000 0.609 68 V N 2.947 122.783 119.914 -0.130 0.000 2.843 68 V HA 0.181 4.301 4.120 -0.000 0.000 0.305 68 V C 0.615 176.594 176.094 -0.192 0.000 1.065 68 V CA -0.358 61.875 62.300 -0.112 0.000 1.116 68 V CB 0.261 32.064 31.823 -0.034 0.000 0.968 68 V HN 0.663 nan 8.190 nan 0.000 0.487 69 H N 2.097 121.161 119.070 -0.010 0.000 2.467 69 H HA 0.632 5.188 4.556 -0.000 0.000 0.331 69 H C -0.515 174.794 175.328 -0.032 0.000 1.120 69 H CA -0.255 55.782 56.048 -0.018 0.000 1.270 69 H CB 1.939 31.689 29.762 -0.021 0.000 1.466 69 H HN 0.424 nan 8.280 nan 0.000 0.504 70 V N 1.332 121.299 119.914 0.087 0.000 2.962 70 V HA 0.353 4.473 4.120 -0.000 0.000 0.313 70 V C 1.021 177.120 176.094 0.007 0.000 1.099 70 V CA -0.499 61.813 62.300 0.020 0.000 0.971 70 V CB 1.591 33.412 31.823 -0.003 0.000 1.028 70 V HN 0.933 nan 8.190 nan 0.000 0.430 71 A N 2.489 125.292 122.820 -0.028 0.000 1.830 71 A HA 0.001 4.321 4.320 -0.000 0.000 0.214 71 A C 1.070 178.643 177.584 -0.018 0.000 1.218 71 A CA 1.111 53.128 52.037 -0.033 0.000 0.628 71 A CB -0.501 18.465 19.000 -0.057 0.000 0.860 71 A HN 0.712 nan 8.150 nan 0.000 0.454 72 K N 1.166 121.553 120.400 -0.021 0.000 2.491 72 K HA 0.066 4.386 4.320 -0.000 0.000 0.279 72 K C -1.875 174.723 176.600 -0.004 0.000 1.026 72 K CA -1.016 55.263 56.287 -0.012 0.000 1.070 72 K CB 0.089 32.581 32.500 -0.013 0.000 0.887 72 K HN 0.373 nan 8.250 nan 0.000 0.481 73 P HA -0.162 nan 4.420 nan 0.000 0.212 73 P C 1.000 178.302 177.300 0.003 0.000 1.180 73 P CA 0.909 64.013 63.100 0.006 0.000 0.770 73 P CB 0.076 31.779 31.700 0.005 0.000 0.568 74 G N -1.251 107.551 108.800 0.003 0.000 2.848 74 G HA2 0.037 3.997 3.960 -0.000 0.000 0.208 74 G HA3 0.037 3.997 3.960 -0.000 0.000 0.208 74 G C 1.555 176.454 174.900 -0.001 0.000 1.152 74 G CA 0.073 45.174 45.100 0.001 0.000 0.789 74 G HN 0.183 nan 8.290 nan 0.000 0.531 75 V N 0.886 120.799 119.914 -0.001 0.000 2.332 75 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 75 V C 2.949 179.041 176.094 -0.003 0.000 1.055 75 V CA 1.657 63.955 62.300 -0.002 0.000 1.038 75 V CB -0.634 31.188 31.823 -0.003 0.000 0.651 75 V HN 0.282 nan 8.190 nan 0.000 0.450 76 V N 0.256 120.167 119.914 -0.005 0.000 2.332 76 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 76 V C 2.317 178.409 176.094 -0.005 0.000 1.055 76 V CA 1.716 64.013 62.300 -0.006 0.000 1.038 76 V CB -0.790 31.028 31.823 -0.008 0.000 0.651 76 V HN 0.435 nan 8.190 nan 0.000 0.450 77 I N 0.364 120.931 120.570 -0.005 0.000 2.657 77 I HA 0.042 4.212 4.170 -0.000 0.000 0.261 77 I C 1.272 177.387 176.117 -0.003 0.000 1.212 77 I CA 1.556 62.853 61.300 -0.005 0.000 1.453 77 I CB -2.136 35.861 38.000 -0.005 0.000 1.092 77 I HN 0.563 nan 8.210 nan 0.000 0.452 78 G N 1.732 110.531 108.800 -0.002 0.000 2.483 78 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.521 78 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.521 78 G C 0.404 175.303 174.900 -0.001 0.000 1.278 78 G CA -0.264 44.835 45.100 -0.001 0.000 0.965 78 G HN 0.426 nan 8.290 nan 0.000 0.504 79 R N 0.446 120.946 120.500 -0.000 0.000 3.385 79 R HA 0.462 4.802 4.340 -0.000 0.000 0.236 79 R C 1.323 177.623 176.300 -0.000 0.000 1.663 79 R CA 1.047 57.147 56.100 0.000 0.000 1.444 79 R CB -0.416 29.884 30.300 0.001 0.000 1.218 79 R HN 2.235 nan 8.270 nan 0.000 0.575 80 G N -0.967 107.833 108.800 -0.000 0.000 3.505 80 G HA2 0.025 3.985 3.960 -0.000 0.000 0.210 80 G HA3 0.025 3.985 3.960 -0.000 0.000 0.210 80 G C 0.335 175.234 174.900 -0.001 0.000 1.047 80 G CA -0.404 44.696 45.100 -0.001 0.000 0.884 80 G HN 0.862 nan 8.290 nan 0.000 0.434 81 G N 0.186 108.985 108.800 -0.002 0.000 2.273 81 G HA2 0.491 4.451 3.960 -0.000 0.000 0.208 81 G HA3 0.491 4.451 3.960 -0.000 0.000 0.208 81 G C -0.258 174.641 174.900 -0.003 0.000 1.779 81 G CA 0.702 45.800 45.100 -0.003 0.000 1.173 81 G HN 0.557 nan 8.290 nan 0.000 0.616 82 E N 1.078 121.276 120.200 -0.003 0.000 3.312 82 E HA 0.268 4.618 4.350 -0.000 0.000 0.178 82 E C 2.089 178.687 176.600 -0.003 0.000 1.204 82 E CA -0.039 56.359 56.400 -0.003 0.000 1.335 82 E CB -0.022 29.677 29.700 -0.002 0.000 1.680 82 E HN 0.281 nan 8.360 nan 0.000 0.503 83 R N 1.240 121.739 120.500 -0.003 0.000 2.200 83 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 83 R C 2.229 178.527 176.300 -0.005 0.000 1.127 83 R CA 0.927 57.025 56.100 -0.003 0.000 0.989 83 R CB -0.366 29.934 30.300 -0.001 0.000 0.869 83 R HN 0.337 nan 8.270 nan 0.000 0.459 84 I N 0.548 121.115 120.570 -0.005 0.000 2.145 84 I HA -0.366 3.804 4.170 -0.000 0.000 0.244 84 I C 2.294 178.406 176.117 -0.008 0.000 1.075 84 I CA 1.717 63.013 61.300 -0.008 0.000 1.332 84 I CB -0.097 37.898 38.000 -0.008 0.000 1.033 84 I HN 0.145 nan 8.210 nan 0.000 0.410 85 R N 0.582 121.077 120.500 -0.007 0.000 2.062 85 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 85 R C 2.072 178.367 176.300 -0.008 0.000 1.128 85 R CA 2.035 58.130 56.100 -0.008 0.000 0.960 85 R CB -1.030 29.266 30.300 -0.006 0.000 0.855 85 R HN 0.351 nan 8.270 nan 0.000 0.432 86 V N 1.280 121.190 119.914 -0.006 0.000 2.370 86 V HA -0.305 3.815 4.120 -0.000 0.000 0.252 86 V C 2.286 178.375 176.094 -0.008 0.000 1.068 86 V CA 2.070 64.366 62.300 -0.006 0.000 1.061 86 V CB -0.566 31.254 31.823 -0.004 0.000 0.656 86 V HN 0.290 nan 8.190 nan 0.000 0.455 87 L N -0.536 120.682 121.223 -0.008 0.000 2.056 87 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 87 L C 2.653 179.515 176.870 -0.013 0.000 1.078 87 L CA 1.776 56.611 54.840 -0.010 0.000 0.749 87 L CB -0.625 41.428 42.059 -0.010 0.000 0.901 87 L HN 0.201 nan 8.230 nan 0.000 0.433 88 R N 0.238 120.730 120.500 -0.013 0.000 2.285 88 R HA -0.168 4.172 4.340 -0.000 0.000 0.213 88 R C 1.877 178.168 176.300 -0.015 0.000 1.068 88 R CA 1.120 57.210 56.100 -0.015 0.000 1.004 88 R CB 0.121 30.412 30.300 -0.014 0.000 0.873 88 R HN 0.422 nan 8.270 nan 0.000 0.467 89 E N -0.524 119.668 120.200 -0.013 0.000 2.514 89 E HA -0.058 4.292 4.350 -0.000 0.000 0.215 89 E C 1.268 177.861 176.600 -0.013 0.000 0.946 89 E CA -0.178 56.214 56.400 -0.013 0.000 1.038 89 E CB 0.300 29.994 29.700 -0.010 0.000 1.069 89 E HN 0.230 nan 8.360 nan 0.000 0.503 90 E N 1.725 121.918 120.200 -0.012 0.000 2.008 90 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 90 E C 2.336 178.927 176.600 -0.015 0.000 0.986 90 E CA 1.219 57.612 56.400 -0.012 0.000 0.807 90 E CB -0.358 29.336 29.700 -0.010 0.000 0.766 90 E HN 0.447 nan 8.360 nan 0.000 0.450 91 L N -0.721 120.491 121.223 -0.018 0.000 2.263 91 L HA -0.061 4.279 4.340 -0.000 0.000 0.216 91 L C 2.351 179.205 176.870 -0.026 0.000 1.111 91 L CA 1.755 56.581 54.840 -0.024 0.000 0.773 91 L CB -0.661 41.381 42.059 -0.029 0.000 0.906 91 L HN 0.063 nan 8.230 nan 0.000 0.439 92 A N 0.540 123.346 122.820 -0.023 0.000 1.930 92 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 92 A C 2.329 179.901 177.584 -0.020 0.000 1.175 92 A CA 1.223 53.246 52.037 -0.023 0.000 0.627 92 A CB -0.333 18.655 19.000 -0.020 0.000 0.815 92 A HN 0.375 nan 8.150 nan 0.000 0.443 93 K N -0.337 120.053 120.400 -0.017 0.000 2.032 93 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 93 K C 1.976 178.567 176.600 -0.015 0.000 1.048 93 K CA 1.422 57.700 56.287 -0.014 0.000 0.927 93 K CB -0.726 31.767 32.500 -0.012 0.000 0.712 93 K HN 0.567 nan 8.250 nan 0.000 0.441 94 L N 0.935 122.148 121.223 -0.017 0.000 2.044 94 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 94 L C 0.370 177.229 176.870 -0.020 0.000 1.075 94 L CA 1.346 56.176 54.840 -0.016 0.000 0.747 94 L CB 0.107 42.154 42.059 -0.020 0.000 0.903 94 L HN 0.252 nan 8.230 nan 0.000 0.435 95 T N -3.071 111.466 114.554 -0.027 0.000 3.176 95 T HA 0.380 4.730 4.350 -0.000 0.000 0.337 95 T C 0.131 174.809 174.700 -0.037 0.000 0.957 95 T CA -0.240 61.839 62.100 -0.035 0.000 1.092 95 T CB 0.877 69.717 68.868 -0.048 0.000 1.018 95 T HN 0.148 nan 8.240 nan 0.000 0.473 96 G N 2.572 111.352 108.800 -0.032 0.000 3.581 96 G HA2 0.209 4.169 3.960 -0.000 0.000 0.255 96 G HA3 0.209 4.169 3.960 -0.000 0.000 0.255 96 G C 0.891 175.771 174.900 -0.034 0.000 1.121 96 G CA -0.749 44.333 45.100 -0.030 0.000 1.739 96 G HN 0.568 nan 8.290 nan 0.000 0.646 97 K N 1.153 121.528 120.400 -0.042 0.000 2.630 97 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 97 K C 0.492 177.068 176.600 -0.040 0.000 1.024 97 K CA -0.505 55.754 56.287 -0.047 0.000 1.157 97 K CB -0.326 32.135 32.500 -0.065 0.000 0.899 97 K HN 0.349 nan 8.250 nan 0.000 0.501 98 N N 0.883 119.563 118.700 -0.032 0.000 2.537 98 N HA -0.176 4.564 4.740 -0.000 0.000 0.286 98 N C -1.218 174.275 175.510 -0.029 0.000 1.245 98 N CA 0.533 53.567 53.050 -0.026 0.000 0.704 98 N CB -0.650 37.824 38.487 -0.021 0.000 0.910 98 N HN 0.135 nan 8.380 nan 0.000 0.542 99 V N 1.038 120.934 119.914 -0.030 0.000 2.482 99 V HA 0.765 4.885 4.120 -0.000 0.000 0.295 99 V C 0.422 176.500 176.094 -0.025 0.000 1.026 99 V CA -0.238 62.043 62.300 -0.032 0.000 0.856 99 V CB 1.532 33.327 31.823 -0.046 0.000 1.001 99 V HN 0.595 nan 8.190 nan 0.000 0.424 100 A N 6.182 128.990 122.820 -0.020 0.000 2.507 100 A HA 0.519 4.839 4.320 -0.000 0.000 0.235 100 A C -0.272 177.300 177.584 -0.020 0.000 1.070 100 A CA 0.020 52.047 52.037 -0.016 0.000 0.768 100 A CB 0.296 19.289 19.000 -0.011 0.000 1.011 100 A HN 1.386 nan 8.150 nan 0.000 0.502 101 L N 2.802 124.014 121.223 -0.019 0.000 2.318 101 L HA 0.387 4.727 4.340 -0.000 0.000 0.277 101 L C -0.991 175.864 176.870 -0.024 0.000 1.008 101 L CA -0.520 54.307 54.840 -0.022 0.000 0.846 101 L CB 0.615 42.662 42.059 -0.020 0.000 1.220 101 L HN 0.733 nan 8.230 nan 0.000 0.423 102 N N 4.320 123.001 118.700 -0.031 0.000 2.362 102 N HA 0.666 5.406 4.740 -0.000 0.000 0.298 102 N C -1.201 174.272 175.510 -0.061 0.000 1.048 102 N CA -0.404 52.622 53.050 -0.040 0.000 0.858 102 N CB 2.761 41.225 38.487 -0.039 0.000 1.218 102 N HN 0.246 nan 8.380 nan 0.000 0.488 103 V N 0.795 120.669 119.914 -0.067 0.000 3.049 103 V HA 0.471 4.591 4.120 -0.000 0.000 0.309 103 V C -0.590 175.447 176.094 -0.095 0.000 1.148 103 V CA -0.815 61.432 62.300 -0.088 0.000 0.990 103 V CB 2.545 34.337 31.823 -0.052 0.000 1.039 103 V HN 0.532 nan 8.190 nan 0.000 0.430 104 Q N 0.749 120.471 119.800 -0.130 0.000 2.687 104 Q HA 0.572 4.912 4.340 -0.000 0.000 0.305 104 Q C -0.704 175.335 176.000 0.065 0.000 1.006 104 Q CA -0.717 55.060 55.803 -0.043 0.000 0.763 104 Q CB 3.010 31.694 28.738 -0.090 0.000 1.506 104 Q HN 0.862 nan 8.270 nan 0.000 0.459 105 E N -0.276 120.010 120.200 0.143 0.000 2.961 105 E HA 0.581 4.931 4.350 -0.000 0.000 0.254 105 E C -1.058 175.630 176.600 0.146 0.000 1.192 105 E CA -0.625 55.841 56.400 0.110 0.000 1.069 105 E CB 1.405 31.138 29.700 0.055 0.000 1.338 105 E HN 0.207 nan 8.360 nan 0.000 0.596 106 V N 2.554 122.494 119.914 0.043 0.000 2.516 106 V HA 0.094 4.214 4.120 -0.000 0.000 0.271 106 V C -0.700 175.373 176.094 -0.034 0.000 0.992 106 V CA -0.693 61.595 62.300 -0.021 0.000 0.857 106 V CB 0.966 32.774 31.823 -0.024 0.000 1.047 106 V HN 0.595 nan 8.190 nan 0.000 0.455 107 Q N 2.938 122.713 119.800 -0.042 0.000 2.306 107 Q HA 0.422 4.762 4.340 -0.000 0.000 0.241 107 Q C 0.462 176.438 176.000 -0.041 0.000 0.948 107 Q CA -0.341 55.443 55.803 -0.032 0.000 0.886 107 Q CB 0.763 29.486 28.738 -0.025 0.000 1.227 107 Q HN 0.541 nan 8.270 nan 0.000 0.457 108 N N 1.740 120.424 118.700 -0.027 0.000 2.663 108 N HA -0.107 4.633 4.740 -0.000 0.000 0.263 108 N C -1.930 173.563 175.510 -0.029 0.000 1.109 108 N CA 0.646 53.682 53.050 -0.024 0.000 0.701 108 N CB -0.112 38.359 38.487 -0.025 0.000 0.879 108 N HN 0.703 nan 8.380 nan 0.000 0.550 109 P HA -0.130 nan 4.420 nan 0.000 0.219 109 P C 1.212 178.500 177.300 -0.020 0.000 1.150 109 P CA 1.074 64.156 63.100 -0.030 0.000 0.814 109 P CB 0.157 31.840 31.700 -0.028 0.000 0.787 110 N N 0.117 118.811 118.700 -0.010 0.000 2.205 110 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 110 N C 1.370 176.884 175.510 0.006 0.000 1.015 110 N CA 0.990 54.041 53.050 0.002 0.000 0.862 110 N CB -0.680 37.812 38.487 0.008 0.000 0.986 110 N HN 0.138 nan 8.380 nan 0.000 0.429 111 L N -0.643 120.578 121.223 -0.003 0.000 2.872 111 L HA 0.310 4.650 4.340 -0.000 0.000 0.245 111 L C -0.411 176.446 176.870 -0.022 0.000 1.211 111 L CA -0.156 54.683 54.840 -0.003 0.000 1.013 111 L CB 0.406 42.462 42.059 -0.005 0.000 1.326 111 L HN -0.041 nan 8.230 nan 0.000 0.525 112 S N 0.208 115.893 115.700 -0.026 0.000 2.406 112 S HA 0.379 4.849 4.470 -0.000 0.000 0.224 112 S C 1.101 175.684 174.600 -0.030 0.000 1.426 112 S CA -0.294 57.881 58.200 -0.042 0.000 1.179 112 S CB 1.654 64.819 63.200 -0.058 0.000 1.042 112 S HN 0.310 nan 8.310 nan 0.000 0.479 113 A N 4.651 127.467 122.820 -0.007 0.000 1.940 113 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 113 A C -0.634 176.946 177.584 -0.006 0.000 1.176 113 A CA 1.450 53.518 52.037 0.051 0.000 0.631 113 A CB -1.523 17.560 19.000 0.139 0.000 0.814 113 A HN 0.498 nan 8.150 nan 0.000 0.446 114 P HA -0.114 nan 4.420 nan 0.000 0.221 114 P C 1.390 178.595 177.300 -0.158 0.000 1.145 114 P CA 0.810 63.785 63.100 -0.208 0.000 0.795 114 P CB 0.041 31.639 31.700 -0.171 0.000 0.775 115 L N -1.831 119.325 121.223 -0.112 0.000 2.316 115 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 115 L C 1.963 178.777 176.870 -0.093 0.000 1.070 115 L CA 0.549 55.318 54.840 -0.119 0.000 0.820 115 L CB -0.116 41.888 42.059 -0.092 0.000 0.992 115 L HN -0.228 nan 8.230 nan 0.000 0.466 116 V N 0.060 119.944 119.914 -0.050 0.000 2.453 116 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 116 V C 2.700 178.783 176.094 -0.018 0.000 1.048 116 V CA 1.488 63.772 62.300 -0.026 0.000 1.049 116 V CB -0.858 30.967 31.823 0.003 0.000 0.672 116 V HN 0.497 nan 8.190 nan 0.000 0.457 117 A N -0.377 122.449 122.820 0.011 0.000 2.024 117 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 117 A C 2.185 179.753 177.584 -0.026 0.000 1.164 117 A CA 1.946 54.013 52.037 0.049 0.000 0.643 117 A CB -0.431 18.649 19.000 0.135 0.000 0.806 117 A HN 0.667 nan 8.150 nan 0.000 0.451 118 Q N -0.885 118.866 119.800 -0.082 0.000 2.050 118 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 118 Q C 2.342 178.282 176.000 -0.100 0.000 0.980 118 Q CA 1.493 57.228 55.803 -0.114 0.000 0.840 118 Q CB -0.318 28.265 28.738 -0.258 0.000 0.898 118 Q HN 0.745 nan 8.270 nan 0.000 0.424 119 R N 0.913 121.351 120.500 -0.104 0.000 2.119 119 R HA -0.208 4.132 4.340 -0.000 0.000 0.246 119 R C 2.046 178.249 176.300 -0.161 0.000 1.146 119 R CA 1.744 57.771 56.100 -0.122 0.000 0.962 119 R CB -0.355 29.899 30.300 -0.077 0.000 0.863 119 R HN 0.137 nan 8.270 nan 0.000 0.442 120 V N 1.184 121.036 119.914 -0.104 0.000 2.220 120 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 120 V C 2.626 178.638 176.094 -0.138 0.000 1.049 120 V CA 2.110 64.350 62.300 -0.100 0.000 1.003 120 V CB -1.135 30.663 31.823 -0.042 0.000 0.634 120 V HN 0.598 nan 8.190 nan 0.000 0.444 121 A N -0.222 122.536 122.820 -0.104 0.000 1.948 121 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 121 A C 2.123 179.617 177.584 -0.150 0.000 1.177 121 A CA 2.195 54.171 52.037 -0.101 0.000 0.636 121 A CB -0.598 18.380 19.000 -0.037 0.000 0.815 121 A HN 0.705 nan 8.150 nan 0.000 0.449 122 E N -0.439 119.639 120.200 -0.204 0.000 2.204 122 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 122 E C 1.861 178.035 176.600 -0.710 0.000 0.989 122 E CA 1.139 57.348 56.400 -0.319 0.000 0.824 122 E CB -0.158 29.369 29.700 -0.288 0.000 0.756 122 E HN 0.778 nan 8.360 nan 0.000 0.477 123 Q N -0.024 119.328 119.800 -0.747 0.000 2.444 123 Q HA 0.076 4.416 4.340 -0.000 0.000 0.206 123 Q C 1.132 176.976 176.000 -0.260 0.000 0.948 123 Q CA 0.458 55.692 55.803 -0.947 0.000 0.946 123 Q CB 0.340 28.809 28.738 -0.447 0.000 1.027 123 Q HN 0.358 nan 8.270 nan 0.000 0.513 124 I N -1.026 119.426 120.570 -0.197 0.000 4.009 124 I HA 0.086 4.255 4.170 -0.000 0.000 0.331 124 I C 1.207 177.274 176.117 -0.084 0.000 1.462 124 I CA 0.058 61.299 61.300 -0.099 0.000 1.117 124 I CB 0.360 38.290 38.000 -0.117 0.000 1.091 124 I HN 0.068 nan 8.210 nan 0.000 0.410 125 E N 1.703 121.876 120.200 -0.046 0.000 2.102 125 E HA 0.085 4.435 4.350 -0.000 0.000 0.190 125 E C 0.516 177.150 176.600 0.057 0.000 0.971 125 E CA 0.708 57.106 56.400 -0.003 0.000 0.821 125 E CB 0.387 30.093 29.700 0.010 0.000 0.777 125 E HN 0.269 nan 8.360 nan 0.000 0.460 126 R N 0.172 120.772 120.500 0.168 0.000 2.648 126 R HA 0.237 4.577 4.340 -0.000 0.000 0.341 126 R C -1.382 175.042 176.300 0.206 0.000 1.154 126 R CA -0.242 55.953 56.100 0.157 0.000 1.228 126 R CB 0.451 30.834 30.300 0.138 0.000 1.311 126 R HN 0.020 nan 8.270 nan 0.000 0.659 127 R N -0.498 120.143 120.500 0.235 0.000 1.270 127 R HA -0.222 4.118 4.340 -0.000 0.000 0.409 127 R C -0.874 175.634 176.300 0.346 0.000 1.343 127 R CA 0.681 56.930 56.100 0.248 0.000 1.285 127 R CB -0.738 29.648 30.300 0.142 0.000 3.625 127 R HN 0.117 nan 8.270 nan 0.000 0.485 128 F N 0.190 120.162 119.950 0.037 0.000 3.233 128 F HA 0.722 5.249 4.527 -0.000 0.000 0.324 128 F C 0.729 176.550 175.800 0.036 0.000 1.443 128 F CA 0.028 58.046 58.000 0.030 0.000 1.043 128 F CB 0.055 39.069 39.000 0.023 0.000 1.662 128 F HN 0.678 nan 8.300 nan 0.000 0.447 129 A N 0.246 123.232 122.820 0.277 0.000 2.406 129 A HA 0.514 4.834 4.320 -0.000 0.000 0.243 129 A C 0.140 177.808 177.584 0.139 0.000 1.082 129 A CA 0.125 52.253 52.037 0.152 0.000 0.786 129 A CB 0.125 19.205 19.000 0.133 0.000 1.029 129 A HN 0.463 nan 8.150 nan 0.000 0.495 130 V N 1.434 121.406 119.914 0.098 0.000 4.213 130 V HA 0.084 4.204 4.120 -0.000 0.000 0.179 130 V C 2.224 178.358 176.094 0.066 0.000 1.148 130 V CA 0.468 62.821 62.300 0.088 0.000 1.346 130 V CB -1.141 30.729 31.823 0.078 0.000 1.703 130 V HN 0.917 nan 8.190 nan 0.000 0.525 131 R N 0.463 120.993 120.500 0.050 0.000 2.062 131 R HA -0.013 4.327 4.340 -0.000 0.000 0.231 131 R C 2.361 178.686 176.300 0.041 0.000 1.136 131 R CA 1.473 57.597 56.100 0.039 0.000 0.948 131 R CB -0.291 30.025 30.300 0.027 0.000 0.845 131 R HN 0.380 nan 8.270 nan 0.000 0.430 132 R N 0.453 120.978 120.500 0.040 0.000 2.189 132 R HA 0.031 4.371 4.340 -0.000 0.000 0.218 132 R C 2.193 178.523 176.300 0.050 0.000 1.074 132 R CA 0.758 56.881 56.100 0.040 0.000 0.991 132 R CB -0.227 30.094 30.300 0.035 0.000 0.883 132 R HN 0.206 nan 8.270 nan 0.000 0.457 133 A N 1.613 124.469 122.820 0.060 0.000 2.042 133 A HA -0.199 4.121 4.320 -0.000 0.000 0.222 133 A C 1.926 179.545 177.584 0.059 0.000 1.167 133 A CA 1.251 53.329 52.037 0.069 0.000 0.649 133 A CB -0.524 18.525 19.000 0.083 0.000 0.809 133 A HN 0.193 nan 8.150 nan 0.000 0.457 134 I N -0.670 119.933 120.570 0.055 0.000 2.034 134 I HA -0.302 3.868 4.170 -0.000 0.000 0.228 134 I C 2.431 178.580 176.117 0.054 0.000 1.041 134 I CA 1.894 63.228 61.300 0.056 0.000 1.321 134 I CB -0.418 37.617 38.000 0.058 0.000 1.062 134 I HN 0.214 nan 8.210 nan 0.000 0.389 135 K N 0.332 120.764 120.400 0.052 0.000 2.280 135 K HA -0.179 4.141 4.320 -0.000 0.000 0.202 135 K C 2.079 178.705 176.600 0.044 0.000 1.047 135 K CA 0.795 57.111 56.287 0.049 0.000 0.942 135 K CB -0.128 32.398 32.500 0.045 0.000 0.739 135 K HN 0.333 nan 8.250 nan 0.000 0.457 136 Q N -0.433 119.394 119.800 0.046 0.000 2.308 136 Q HA -0.126 4.214 4.340 -0.000 0.000 0.209 136 Q C 0.687 176.714 176.000 0.045 0.000 0.985 136 Q CA 1.074 56.906 55.803 0.047 0.000 0.881 136 Q CB 0.142 28.915 28.738 0.057 0.000 0.917 136 Q HN 0.241 nan 8.270 nan 0.000 0.443 137 A N -0.640 122.206 122.820 0.043 0.000 2.812 137 A HA 0.402 4.722 4.320 -0.000 0.000 0.294 137 A C 0.521 178.127 177.584 0.036 0.000 1.014 137 A CA -0.277 51.782 52.037 0.037 0.000 1.024 137 A CB 0.631 19.650 19.000 0.032 0.000 1.162 137 A HN 0.060 nan 8.150 nan 0.000 0.511 138 V N -0.966 118.970 119.914 0.038 0.000 3.400 138 V HA 0.015 4.135 4.120 -0.000 0.000 0.281 138 V C 1.594 177.710 176.094 0.035 0.000 1.617 138 V CA 0.153 62.476 62.300 0.039 0.000 1.044 138 V CB 0.334 32.185 31.823 0.047 0.000 0.858 138 V HN 0.496 nan 8.190 nan 0.000 0.425 139 Q N 1.143 120.963 119.800 0.033 0.000 2.089 139 Q HA 0.001 4.341 4.340 -0.000 0.000 0.195 139 Q C 2.146 178.161 176.000 0.026 0.000 0.963 139 Q CA 1.105 56.926 55.803 0.029 0.000 0.834 139 Q CB -0.267 28.488 28.738 0.028 0.000 0.906 139 Q HN 0.563 nan 8.270 nan 0.000 0.452 140 R N 0.813 121.328 120.500 0.025 0.000 2.170 140 R HA -0.098 4.242 4.340 -0.000 0.000 0.242 140 R C 2.379 178.693 176.300 0.023 0.000 1.145 140 R CA 1.005 57.118 56.100 0.022 0.000 0.984 140 R CB -1.030 29.281 30.300 0.020 0.000 0.869 140 R HN 0.018 nan 8.270 nan 0.000 0.455 141 V N 1.166 121.096 119.914 0.027 0.000 2.217 141 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 141 V C 2.176 178.288 176.094 0.030 0.000 1.050 141 V CA 2.312 64.630 62.300 0.031 0.000 1.007 141 V CB -0.482 31.361 31.823 0.033 0.000 0.639 141 V HN 0.310 nan 8.190 nan 0.000 0.452 142 M N 0.019 119.635 119.600 0.026 0.000 2.460 142 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 142 M C 1.948 178.260 176.300 0.020 0.000 1.071 142 M CA 1.597 56.910 55.300 0.022 0.000 1.096 142 M CB -0.983 31.628 32.600 0.018 0.000 1.408 142 M HN 0.500 nan 8.290 nan 0.000 0.463 143 E N -0.367 119.846 120.200 0.020 0.000 2.233 143 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 143 E C 0.346 176.956 176.600 0.017 0.000 1.004 143 E CA 1.467 57.878 56.400 0.018 0.000 0.819 143 E CB -0.011 29.699 29.700 0.017 0.000 0.738 143 E HN 0.606 nan 8.360 nan 0.000 0.478 144 S N -1.965 113.747 115.700 0.020 0.000 2.902 144 S HA 0.527 4.997 4.470 -0.000 0.000 0.250 144 S C 0.546 175.162 174.600 0.027 0.000 1.046 144 S CA -0.051 58.161 58.200 0.020 0.000 1.069 144 S CB 0.820 64.031 63.200 0.017 0.000 0.967 144 S HN 0.506 nan 8.310 nan 0.000 0.530 145 G N 1.978 110.795 108.800 0.028 0.000 3.298 145 G HA2 0.182 4.142 3.960 -0.000 0.000 0.260 145 G HA3 0.182 4.142 3.960 -0.000 0.000 0.260 145 G C 0.385 175.311 174.900 0.044 0.000 1.681 145 G CA 0.368 45.489 45.100 0.034 0.000 1.094 145 G HN 1.966 nan 8.290 nan 0.000 0.575 146 A N 0.091 122.955 122.820 0.074 0.000 2.136 146 A HA -0.020 4.300 4.320 -0.000 0.000 0.274 146 A C 0.503 178.132 177.584 0.075 0.000 1.388 146 A CA 2.427 54.523 52.037 0.099 0.000 0.741 146 A CB -1.743 17.299 19.000 0.070 0.000 1.173 146 A HN 1.377 nan 8.150 nan 0.000 0.329 147 K N 0.376 120.811 120.400 0.057 0.000 2.453 147 K HA 0.376 4.696 4.320 -0.000 0.000 0.280 147 K C 0.975 177.549 176.600 -0.042 0.000 1.045 147 K CA 1.140 57.386 56.287 -0.070 0.000 1.059 147 K CB 0.227 32.555 32.500 -0.287 0.000 0.901 147 K HN 2.157 nan 8.250 nan 0.000 0.475 148 G N 1.196 109.973 108.800 -0.038 0.000 2.650 148 G HA2 0.119 4.079 3.960 -0.000 0.000 0.686 148 G HA3 0.119 4.079 3.960 -0.000 0.000 0.686 148 G C -0.432 174.476 174.900 0.013 0.000 1.205 148 G CA -0.499 44.590 45.100 -0.018 0.000 0.781 148 G HN 0.680 nan 8.290 nan 0.000 0.648 149 A N 0.379 123.199 122.820 0.001 0.000 2.758 149 A HA 0.620 4.940 4.320 -0.000 0.000 0.223 149 A C 0.267 177.848 177.584 -0.006 0.000 0.877 149 A CA 0.675 52.719 52.037 0.012 0.000 1.152 149 A CB 0.220 19.232 19.000 0.019 0.000 1.239 149 A HN 0.909 nan 8.150 nan 0.000 0.470 150 K N 1.303 121.692 120.400 -0.020 0.000 2.263 150 K HA 0.555 4.875 4.320 -0.000 0.000 0.282 150 K C -1.223 175.368 176.600 -0.015 0.000 1.089 150 K CA 0.085 56.341 56.287 -0.052 0.000 0.907 150 K CB 0.586 33.035 32.500 -0.085 0.000 1.148 150 K HN 0.136 nan 8.250 nan 0.000 0.470 151 V N 5.908 125.814 119.914 -0.013 0.000 2.925 151 V HA 0.466 4.586 4.120 -0.000 0.000 0.311 151 V C -0.312 175.777 176.094 -0.008 0.000 1.104 151 V CA -0.948 61.358 62.300 0.010 0.000 0.954 151 V CB 2.025 33.864 31.823 0.026 0.000 1.022 151 V HN 0.625 nan 8.190 nan 0.000 0.427 152 I N 2.367 122.929 120.570 -0.013 0.000 2.822 152 I HA 0.656 4.826 4.170 -0.000 0.000 0.312 152 I C 0.224 176.342 176.117 0.002 0.000 1.011 152 I CA -0.519 60.771 61.300 -0.017 0.000 1.105 152 I CB 1.799 39.772 38.000 -0.046 0.000 1.291 152 I HN 0.360 nan 8.210 nan 0.000 0.474 153 V N 1.281 121.204 119.914 0.015 0.000 5.190 153 V HA 0.344 4.464 4.120 -0.000 0.000 0.160 153 V C 0.719 176.832 176.094 0.031 0.000 0.952 153 V CA 0.821 63.136 62.300 0.026 0.000 1.434 153 V CB 0.586 32.431 31.823 0.036 0.000 2.359 153 V HN 0.973 nan 8.190 nan 0.000 0.356 154 S N -1.446 114.277 115.700 0.038 0.000 4.738 154 S HA 0.514 4.984 4.470 -0.000 0.000 0.176 154 S C 0.333 174.960 174.600 0.044 0.000 1.108 154 S CA 0.722 58.947 58.200 0.042 0.000 1.277 154 S CB 0.800 64.029 63.200 0.047 0.000 1.680 154 S HN 1.939 nan 8.310 nan 0.000 0.502 155 G N 0.740 109.570 108.800 0.051 0.000 2.325 155 G HA2 0.539 4.499 3.960 -0.000 0.000 0.297 155 G HA3 0.539 4.499 3.960 -0.000 0.000 0.297 155 G C -1.633 173.305 174.900 0.064 0.000 1.448 155 G CA -0.293 44.839 45.100 0.052 0.000 0.838 155 G HN 0.667 nan 8.290 nan 0.000 0.579 156 R N -1.918 118.614 120.500 0.055 0.000 1.403 156 R HA -0.172 4.168 4.340 -0.000 0.000 0.455 156 R C -0.831 175.504 176.300 0.059 0.000 1.336 156 R CA 0.863 56.995 56.100 0.054 0.000 1.354 156 R CB -0.676 29.675 30.300 0.085 0.000 3.536 156 R HN 0.697 nan 8.270 nan 0.000 0.519 157 I N 1.627 122.217 120.570 0.033 0.000 2.782 157 I HA 0.269 4.439 4.170 -0.000 0.000 0.279 157 I C 1.138 177.263 176.117 0.013 0.000 1.247 157 I CA 0.592 61.914 61.300 0.036 0.000 1.062 157 I CB 1.285 39.299 38.000 0.024 0.000 1.421 157 I HN 1.056 nan 8.210 nan 0.000 0.558 158 G N 3.207 112.038 108.800 0.051 0.000 2.234 158 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.260 158 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.260 158 G C 0.751 175.430 174.900 -0.368 0.000 0.987 158 G CA 0.106 45.207 45.100 0.002 0.000 0.625 158 G HN 1.290 nan 8.290 nan 0.000 0.532 159 G N -1.299 107.305 108.800 -0.327 0.000 2.500 159 G HA2 0.537 4.497 3.960 -0.000 0.000 0.227 159 G HA3 0.537 4.497 3.960 -0.000 0.000 0.227 159 G C 0.497 175.277 174.900 -0.200 0.000 1.157 159 G CA 1.039 45.863 45.100 -0.461 0.000 0.945 159 G HN 1.803 nan 8.290 nan 0.000 0.518 160 A N 0.202 122.960 122.820 -0.104 0.000 2.791 160 A HA 0.756 5.076 4.320 -0.000 0.000 0.212 160 A C 1.284 178.844 177.584 -0.040 0.000 1.976 160 A CA 1.587 53.592 52.037 -0.053 0.000 0.920 160 A CB 0.294 19.282 19.000 -0.020 0.000 1.800 160 A HN 0.409 nan 8.150 nan 0.000 0.773 161 E N -2.828 117.362 120.200 -0.016 0.000 2.555 161 E HA 0.139 4.489 4.350 -0.000 0.000 0.209 161 E C 1.151 177.754 176.600 0.006 0.000 0.847 161 E CA -0.082 56.314 56.400 -0.007 0.000 1.438 161 E CB 0.400 30.096 29.700 -0.008 0.000 1.420 161 E HN 0.462 nan 8.360 nan 0.000 0.755 162 Q N 0.101 119.907 119.800 0.010 0.000 3.079 162 Q HA 0.737 5.077 4.340 -0.000 0.000 0.199 162 Q C -0.923 175.092 176.000 0.025 0.000 1.156 162 Q CA -0.360 55.453 55.803 0.017 0.000 0.442 162 Q CB 1.295 30.042 28.738 0.016 0.000 5.300 162 Q HN 0.040 nan 8.270 nan 0.000 0.308 163 A N 1.381 124.218 122.820 0.028 0.000 3.158 163 A HA 0.412 4.732 4.320 -0.000 0.000 0.302 163 A C -0.598 177.007 177.584 0.035 0.000 1.162 163 A CA -0.455 51.602 52.037 0.035 0.000 0.824 163 A CB 0.423 19.445 19.000 0.036 0.000 1.322 163 A HN 0.433 nan 8.150 nan 0.000 0.510 164 R N 0.160 120.682 120.500 0.036 0.000 2.747 164 R HA 0.645 4.985 4.340 -0.000 0.000 0.278 164 R C -0.279 176.050 176.300 0.048 0.000 1.153 164 R CA 0.123 56.248 56.100 0.041 0.000 1.206 164 R CB 0.513 30.837 30.300 0.039 0.000 1.161 164 R HN 0.521 nan 8.270 nan 0.000 0.589 165 T N 0.168 114.758 114.554 0.059 0.000 2.896 165 T HA 0.209 4.559 4.350 -0.000 0.000 0.297 165 T C -1.042 173.712 174.700 0.090 0.000 1.108 165 T CA -0.771 61.366 62.100 0.063 0.000 1.004 165 T CB 2.186 71.085 68.868 0.053 0.000 1.159 165 T HN 0.345 nan 8.240 nan 0.000 0.499 166 E N 0.219 120.471 120.200 0.087 0.000 2.266 166 E HA 0.409 4.759 4.350 -0.000 0.000 0.277 166 E C -0.580 176.120 176.600 0.167 0.000 1.018 166 E CA -0.592 55.883 56.400 0.124 0.000 0.840 166 E CB 0.732 30.488 29.700 0.093 0.000 1.082 166 E HN 0.552 nan 8.360 nan 0.000 0.395 167 W N 3.948 125.251 121.300 0.006 0.000 1.457 167 W HA 0.412 5.072 4.660 -0.000 0.000 0.588 167 W C 0.070 176.591 176.519 0.004 0.000 1.238 167 W CA 1.485 58.832 57.345 0.003 0.000 1.241 167 W CB -0.470 28.992 29.460 0.003 0.000 2.901 167 W HN 0.717 nan 8.180 nan 0.000 0.749 168 A N -0.218 122.710 122.820 0.181 0.000 2.435 168 A HA 0.329 4.649 4.320 -0.000 0.000 0.686 168 A C -0.530 176.818 177.584 -0.393 0.000 0.138 168 A CA 0.243 52.270 52.037 -0.017 0.000 0.025 168 A CB -1.847 17.186 19.000 0.055 0.000 3.974 168 A HN 2.013 nan 8.150 nan 0.000 0.548 169 A N 2.994 125.602 122.820 -0.354 0.000 2.664 169 A HA 0.619 4.939 4.320 -0.000 0.000 0.300 169 A C -0.561 176.913 177.584 -0.182 0.000 1.210 169 A CA 0.530 52.362 52.037 -0.342 0.000 0.863 169 A CB 0.230 18.888 19.000 -0.570 0.000 1.464 169 A HN 1.519 nan 8.150 nan 0.000 0.438 170 Q N 0.162 119.898 119.800 -0.106 0.000 2.605 170 Q HA 0.817 5.157 4.340 -0.000 0.000 0.296 170 Q C 0.270 176.226 176.000 -0.074 0.000 1.056 170 Q CA -0.533 55.229 55.803 -0.068 0.000 0.778 170 Q CB 1.780 30.500 28.738 -0.030 0.000 1.497 170 Q HN 2.213 nan 8.270 nan 0.000 0.443 171 G N 0.673 109.424 108.800 -0.082 0.000 2.797 171 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.686 171 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.686 171 G C -0.944 173.870 174.900 -0.144 0.000 1.452 171 G CA -0.648 44.377 45.100 -0.126 0.000 0.986 171 G HN 0.476 nan 8.290 nan 0.000 0.595 172 R N 0.432 120.805 120.500 -0.211 0.000 2.893 172 R HA 0.338 4.678 4.340 -0.000 0.000 0.243 172 R C 0.312 176.509 176.300 -0.171 0.000 1.481 172 R CA -0.139 55.853 56.100 -0.179 0.000 1.250 172 R CB 0.201 30.391 30.300 -0.183 0.000 1.213 172 R HN 0.374 nan 8.270 nan 0.000 0.609 173 V N 4.106 123.986 119.914 -0.057 0.000 2.326 173 V HA 0.177 4.297 4.120 -0.000 0.000 0.254 173 V C -1.418 174.701 176.094 0.042 0.000 1.022 173 V CA -1.390 60.959 62.300 0.082 0.000 1.074 173 V CB 0.222 32.120 31.823 0.124 0.000 1.305 173 V HN 0.558 nan 8.190 nan 0.000 0.506 174 P HA 0.245 nan 4.420 nan 0.000 0.275 174 P C 0.401 177.697 177.300 -0.006 0.000 1.270 174 P CA -0.131 62.972 63.100 0.005 0.000 0.791 174 P CB 2.310 34.016 31.700 0.009 0.000 1.089 175 L N -1.708 119.501 121.223 -0.023 0.000 2.815 175 L HA 0.168 4.508 4.340 -0.000 0.000 0.241 175 L C 2.115 178.919 176.870 -0.111 0.000 1.047 175 L CA 0.182 54.974 54.840 -0.079 0.000 0.939 175 L CB -0.231 41.763 42.059 -0.109 0.000 1.490 175 L HN 0.280 nan 8.230 nan 0.000 0.510 176 H N -0.197 118.814 119.070 -0.099 0.000 2.568 176 H HA 0.055 4.611 4.556 -0.000 0.000 0.275 176 H C -0.271 174.994 175.328 -0.105 0.000 1.028 176 H CA 1.152 57.136 56.048 -0.107 0.000 1.173 176 H CB 0.204 29.918 29.762 -0.079 0.000 1.335 176 H HN 0.104 nan 8.280 nan 0.000 0.614 177 T N -0.397 114.155 114.554 -0.003 0.000 2.923 177 T HA 0.172 4.522 4.350 -0.000 0.000 0.311 177 T C -1.226 173.448 174.700 -0.043 0.000 1.183 177 T CA -0.954 61.136 62.100 -0.017 0.000 1.020 177 T CB 0.901 69.774 68.868 0.009 0.000 1.165 177 T HN 0.047 nan 8.240 nan 0.000 0.482 178 L N 4.686 125.882 121.223 -0.045 0.000 2.376 178 L HA 0.530 4.870 4.340 -0.000 0.000 0.250 178 L C 0.371 177.239 176.870 -0.003 0.000 1.335 178 L CA 0.771 55.588 54.840 -0.038 0.000 1.214 178 L CB -1.252 40.786 42.059 -0.034 0.000 1.395 178 L HN 0.637 nan 8.230 nan 0.000 0.424 179 R N 2.167 122.676 120.500 0.016 0.000 2.499 179 R HA 0.418 4.758 4.340 -0.000 0.000 0.252 179 R C 0.174 176.552 176.300 0.130 0.000 1.309 179 R CA 0.587 56.724 56.100 0.062 0.000 1.425 179 R CB 0.667 31.001 30.300 0.057 0.000 1.392 179 R HN 0.536 nan 8.270 nan 0.000 0.766 180 A N 0.644 123.515 122.820 0.086 0.000 1.876 180 A HA 0.253 4.573 4.320 -0.000 0.000 0.193 180 A C 0.009 177.525 177.584 -0.113 0.000 1.883 180 A CA 0.474 52.584 52.037 0.122 0.000 1.052 180 A CB 0.148 19.195 19.000 0.078 0.000 1.049 180 A HN 0.379 nan 8.150 nan 0.000 0.615 181 N N -0.597 118.033 118.700 -0.117 0.000 2.568 181 N HA -0.129 4.611 4.740 -0.000 0.000 0.285 181 N C -0.931 174.462 175.510 -0.195 0.000 1.602 181 N CA 0.992 53.934 53.050 -0.180 0.000 1.043 181 N CB -1.338 36.986 38.487 -0.271 0.000 0.920 181 N HN 0.535 nan 8.380 nan 0.000 0.467 182 I N 0.947 121.469 120.570 -0.079 0.000 2.894 182 I HA 0.460 4.630 4.170 -0.000 0.000 0.302 182 I C -0.644 175.474 176.117 0.003 0.000 1.188 182 I CA -0.925 60.365 61.300 -0.016 0.000 1.014 182 I CB 2.185 40.247 38.000 0.103 0.000 1.242 182 I HN 0.459 nan 8.210 nan 0.000 0.430 183 D N 2.660 123.058 120.400 -0.004 0.000 2.738 183 D HA 0.545 5.185 4.640 -0.000 0.000 0.237 183 D C -1.933 174.357 176.300 -0.016 0.000 1.123 183 D CA -0.144 53.849 54.000 -0.013 0.000 0.856 183 D CB 2.283 43.057 40.800 -0.043 0.000 1.552 183 D HN 0.367 nan 8.370 nan 0.000 0.480 184 Y N 1.188 121.359 120.300 -0.214 0.000 2.558 184 Y HA 0.596 5.146 4.550 -0.000 0.000 0.333 184 Y C -1.146 174.647 175.900 -0.177 0.000 1.125 184 Y CA -0.728 57.179 58.100 -0.323 0.000 1.039 184 Y CB 1.910 39.875 38.460 -0.826 0.000 1.331 184 Y HN 0.430 nan 8.280 nan 0.000 0.456 185 G N 3.813 111.974 108.800 -1.066 0.000 2.495 185 G HA2 0.440 4.400 3.960 -0.000 0.000 0.318 185 G HA3 0.440 4.400 3.960 -0.000 0.000 0.318 185 G C -1.659 172.648 174.900 -0.989 0.000 1.257 185 G CA -0.839 43.802 45.100 -0.765 0.000 0.962 185 G HN 0.676 nan 8.290 nan 0.000 0.483 186 F N 1.775 121.382 119.950 -0.573 0.000 2.646 186 F HA 0.318 4.845 4.527 -0.000 0.000 0.363 186 F C 0.540 176.265 175.800 -0.124 0.000 1.143 186 F CA 0.451 58.280 58.000 -0.286 0.000 1.356 186 F CB 0.827 39.754 39.000 -0.121 0.000 1.055 186 F HN 0.635 nan 8.300 nan 0.000 0.606 187 A N 7.886 130.112 122.820 -0.990 0.000 2.969 187 A HA 0.352 4.672 4.320 -0.000 0.000 0.303 187 A C -1.135 175.942 177.584 -0.846 0.000 1.198 187 A CA -0.706 50.946 52.037 -0.642 0.000 0.819 187 A CB -0.040 18.849 19.000 -0.185 0.000 1.385 187 A HN 0.732 nan 8.150 nan 0.000 0.479 188 L N 1.938 122.452 121.223 -1.183 0.000 2.514 188 L HA 0.358 4.698 4.340 -0.000 0.000 0.280 188 L C 0.620 177.321 176.870 -0.282 0.000 1.223 188 L CA 0.944 55.434 54.840 -0.582 0.000 0.864 188 L CB 1.046 42.961 42.059 -0.241 0.000 1.118 188 L HN 0.808 nan 8.230 nan 0.000 0.494 189 A N 6.948 129.675 122.820 -0.154 0.000 2.969 189 A HA 0.322 4.642 4.320 -0.000 0.000 0.328 189 A C 0.294 177.823 177.584 -0.091 0.000 1.355 189 A CA -0.667 51.306 52.037 -0.108 0.000 1.018 189 A CB -0.173 18.785 19.000 -0.070 0.000 1.159 189 A HN 0.698 nan 8.150 nan 0.000 0.505 190 R N 1.659 122.099 120.500 -0.100 0.000 2.457 190 R HA 0.133 4.473 4.340 -0.000 0.000 0.335 190 R C -0.525 175.703 176.300 -0.119 0.000 1.003 190 R CA 0.609 56.655 56.100 -0.090 0.000 1.003 190 R CB -0.129 30.122 30.300 -0.081 0.000 0.950 190 R HN 0.592 nan 8.270 nan 0.000 0.428 191 T N 1.636 116.105 114.554 -0.141 0.000 2.855 191 T HA 0.151 4.501 4.350 -0.000 0.000 0.281 191 T C 1.378 175.921 174.700 -0.263 0.000 1.007 191 T CA -0.611 61.332 62.100 -0.262 0.000 1.009 191 T CB 1.890 70.573 68.868 -0.308 0.000 0.983 191 T HN 0.384 nan 8.240 nan 0.000 0.455 192 T N 1.340 115.676 114.554 -0.363 0.000 2.833 192 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 192 T C 1.285 175.923 174.700 -0.102 0.000 1.054 192 T CA 1.514 63.495 62.100 -0.198 0.000 1.135 192 T CB -0.331 68.456 68.868 -0.134 0.000 0.869 192 T HN 0.843 nan 8.240 nan 0.000 0.466 193 Y N -0.294 120.017 120.300 0.019 0.000 2.445 193 Y HA 0.643 5.193 4.550 -0.000 0.000 0.247 193 Y C 0.747 176.657 175.900 0.016 0.000 1.129 193 Y CA -1.066 57.045 58.100 0.017 0.000 1.251 193 Y CB 0.256 38.727 38.460 0.019 0.000 1.176 193 Y HN 0.089 nan 8.280 nan 0.000 0.522 194 G N 0.735 109.571 108.800 0.060 0.000 1.853 194 G HA2 0.290 4.250 3.960 -0.000 0.000 0.225 194 G HA3 0.290 4.250 3.960 -0.000 0.000 0.225 194 G C -1.200 173.716 174.900 0.027 0.000 1.960 194 G CA -0.781 44.373 45.100 0.090 0.000 0.909 194 G HN 0.140 nan 8.290 nan 0.000 0.599 195 V N 2.586 122.499 119.914 -0.002 0.000 2.953 195 V HA 0.259 4.379 4.120 -0.000 0.000 0.304 195 V C 1.050 177.156 176.094 0.020 0.000 1.138 195 V CA 0.612 62.907 62.300 -0.009 0.000 1.266 195 V CB 0.675 32.499 31.823 0.003 0.000 0.923 195 V HN 0.662 nan 8.190 nan 0.000 0.505 196 L N 2.064 123.294 121.223 0.012 0.000 2.205 196 L HA 0.904 5.244 4.340 -0.000 0.000 0.242 196 L C 0.283 177.171 176.870 0.029 0.000 1.115 196 L CA -0.644 54.215 54.840 0.031 0.000 0.987 196 L CB 2.104 44.184 42.059 0.037 0.000 1.568 196 L HN 0.745 nan 8.230 nan 0.000 0.450 197 G N -0.379 108.447 108.800 0.042 0.000 2.563 197 G HA2 0.634 4.594 3.960 -0.000 0.000 0.302 197 G HA3 0.634 4.594 3.960 -0.000 0.000 0.302 197 G C -1.521 173.410 174.900 0.052 0.000 1.301 197 G CA -0.382 44.753 45.100 0.058 0.000 0.965 197 G HN 0.185 nan 8.290 nan 0.000 0.480 198 V N 1.379 121.339 119.914 0.076 0.000 2.630 198 V HA 0.616 4.736 4.120 -0.000 0.000 0.305 198 V C -0.123 175.993 176.094 0.036 0.000 1.046 198 V CA -0.786 61.565 62.300 0.084 0.000 0.934 198 V CB 1.944 33.853 31.823 0.144 0.000 1.003 198 V HN 0.654 nan 8.190 nan 0.000 0.451 199 K N 2.268 122.597 120.400 -0.118 0.000 3.394 199 K HA 0.375 4.695 4.320 -0.000 0.000 0.175 199 K C -0.324 176.163 176.600 -0.188 0.000 1.047 199 K CA -0.159 56.002 56.287 -0.210 0.000 0.814 199 K CB 1.571 34.065 32.500 -0.009 0.000 0.803 199 K HN 0.757 nan 8.250 nan 0.000 0.522 200 A N 1.360 123.847 122.820 -0.556 0.000 2.457 200 A HA 0.408 4.728 4.320 -0.000 0.000 0.298 200 A C -0.981 176.421 177.584 -0.303 0.000 1.288 200 A CA 0.309 52.223 52.037 -0.204 0.000 0.956 200 A CB -0.416 18.599 19.000 0.024 0.000 1.135 200 A HN 0.300 nan 8.150 nan 0.000 0.535 201 Y N 2.145 122.367 120.300 -0.130 0.000 2.327 201 Y HA 0.604 5.154 4.550 -0.000 0.000 0.325 201 Y C -0.100 175.798 175.900 -0.004 0.000 0.999 201 Y CA -0.653 57.421 58.100 -0.044 0.000 1.195 201 Y CB 1.469 39.887 38.460 -0.068 0.000 1.132 201 Y HN 0.545 nan 8.280 nan 0.000 0.455 202 I N 2.164 122.820 120.570 0.143 0.000 2.969 202 I HA 0.316 4.486 4.170 -0.000 0.000 0.307 202 I C -0.525 175.684 176.117 0.153 0.000 1.149 202 I CA -1.328 60.054 61.300 0.136 0.000 1.008 202 I CB 2.124 40.186 38.000 0.103 0.000 1.232 202 I HN 0.345 nan 8.210 nan 0.000 0.435 203 F N 2.609 122.572 119.950 0.021 0.000 2.650 203 F HA 0.001 4.528 4.527 -0.000 0.000 0.355 203 F C 0.636 176.442 175.800 0.010 0.000 1.163 203 F CA 0.979 58.986 58.000 0.012 0.000 1.374 203 F CB 0.494 39.495 39.000 0.002 0.000 1.065 203 F HN 0.345 nan 8.300 nan 0.000 0.616 204 L N 1.499 122.285 121.223 -0.729 0.000 2.860 204 L HA 0.490 4.830 4.340 -0.000 0.000 0.251 204 L C 0.396 176.887 176.870 -0.633 0.000 1.041 204 L CA 0.713 55.278 54.840 -0.460 0.000 0.985 204 L CB 0.596 42.480 42.059 -0.292 0.000 1.656 204 L HN 0.818 nan 8.230 nan 0.000 0.526 205 G N -0.902 107.205 108.800 -1.154 0.000 2.441 205 G HA2 0.181 4.141 3.960 -0.000 0.000 0.294 205 G HA3 0.181 4.141 3.960 -0.000 0.000 0.294 205 G C -0.962 173.651 174.900 -0.479 0.000 1.393 205 G CA -0.016 44.697 45.100 -0.645 0.000 0.796 205 G HN -0.025 nan 8.290 nan 0.000 0.494 206 E N -1.410 118.771 120.200 -0.032 0.000 2.799 206 E HA 0.515 4.865 4.350 -0.000 0.000 0.298 206 E C 0.594 177.204 176.600 0.017 0.000 0.805 206 E CA 0.041 56.494 56.400 0.088 0.000 1.265 206 E CB 0.579 30.386 29.700 0.179 0.000 2.052 206 E HN 0.313 nan 8.360 nan 0.000 0.541 207 V N 0.000 119.931 119.914 0.028 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.308 62.300 0.013 0.000 1.235 207 V CB 0.000 31.835 31.823 0.021 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556