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 2wrq_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 IFLGEVI 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 0.000 174.870 174.900 -0.051 0.000 0.946 2 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 3 N N 0.055 118.722 118.700 -0.055 0.000 3.601 3 N HA 0.236 4.976 4.740 -0.000 0.000 0.294 3 N C -0.904 174.562 175.510 -0.073 0.000 1.248 3 N CA -0.330 52.682 53.050 -0.064 0.000 0.724 3 N CB 0.025 38.474 38.487 -0.062 0.000 3.635 3 N HN 0.124 nan 8.380 nan 0.000 0.438 4 K N 1.263 121.608 120.400 -0.093 0.000 6.004 4 K HA -0.081 4.239 4.320 -0.000 0.000 0.832 4 K C 0.165 176.677 176.600 -0.146 0.000 1.898 4 K CA 0.284 56.497 56.287 -0.123 0.000 1.619 4 K CB -1.309 31.136 32.500 -0.092 0.000 2.304 4 K HN 0.568 nan 8.250 nan 0.000 0.279 5 I N 0.655 121.089 120.570 -0.226 0.000 2.993 5 I HA -0.069 4.101 4.170 -0.000 0.000 0.301 5 I C 0.936 176.975 176.117 -0.131 0.000 1.229 5 I CA 0.510 61.674 61.300 -0.225 0.000 1.435 5 I CB -0.029 37.702 38.000 -0.448 0.000 1.328 5 I HN 0.641 nan 8.210 nan 0.000 0.584 6 H N 7.619 126.567 119.070 -0.202 0.000 3.125 6 H HA 0.060 4.616 4.556 -0.000 0.000 0.310 6 H C -1.558 173.622 175.328 -0.247 0.000 0.980 6 H CA -0.936 54.959 56.048 -0.254 0.000 1.422 6 H CB 0.910 30.572 29.762 -0.167 0.000 1.432 6 H HN 0.512 nan 8.280 nan 0.000 0.577 7 P HA -0.247 nan 4.420 nan 0.000 0.208 7 P C 1.722 178.909 177.300 -0.189 0.000 1.195 7 P CA 1.183 64.176 63.100 -0.179 0.000 0.927 7 P CB 0.359 31.815 31.700 -0.408 0.000 0.778 8 I N 0.081 120.479 120.570 -0.287 0.000 2.074 8 I HA -0.295 3.875 4.170 -0.000 0.000 0.238 8 I C 2.788 178.661 176.117 -0.406 0.000 1.037 8 I CA 2.316 63.449 61.300 -0.278 0.000 1.301 8 I CB -1.528 36.360 38.000 -0.187 0.000 1.016 8 I HN 0.076 nan 8.210 nan 0.000 0.400 9 G N 0.285 108.633 108.800 -0.753 0.000 2.469 9 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.219 9 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.219 9 G C 1.560 176.365 174.900 -0.160 0.000 1.150 9 G CA 0.742 45.567 45.100 -0.458 0.000 0.763 9 G HN 0.337 nan 8.290 nan 0.000 0.561 10 F N 2.030 121.822 119.950 -0.262 0.000 2.236 10 F HA -0.036 4.491 4.527 -0.000 0.000 0.302 10 F C 2.442 178.172 175.800 -0.117 0.000 1.073 10 F CA 0.766 58.675 58.000 -0.152 0.000 1.336 10 F CB -0.056 38.871 39.000 -0.122 0.000 1.040 10 F HN 0.024 nan 8.300 nan 0.000 0.507 11 R N -0.288 120.102 120.500 -0.184 0.000 1.991 11 R HA 0.135 4.475 4.340 -0.000 0.000 0.205 11 R C 1.852 178.058 176.300 -0.156 0.000 1.356 11 R CA 0.773 56.727 56.100 -0.243 0.000 1.066 11 R CB -1.072 29.138 30.300 -0.149 0.000 0.854 11 R HN 0.289 nan 8.270 nan 0.000 0.487 12 L N -1.513 119.634 121.223 -0.128 0.000 4.065 12 L HA -0.282 4.058 4.340 -0.000 0.000 0.053 12 L C 1.220 178.198 176.870 0.181 0.000 4.034 12 L CA 1.641 56.431 54.840 -0.082 0.000 0.961 12 L CB -1.781 40.127 42.059 -0.251 0.000 3.355 12 L HN 0.664 nan 8.230 nan 0.000 0.893 13 G N 1.481 110.379 108.800 0.163 0.000 2.894 13 G HA2 0.345 4.305 3.960 -0.000 0.000 0.265 13 G HA3 0.345 4.305 3.960 -0.000 0.000 0.265 13 G C -0.168 174.765 174.900 0.055 0.000 0.735 13 G CA 0.988 46.176 45.100 0.147 0.000 2.064 13 G HN 0.561 nan 8.290 nan 0.000 0.590 14 I N -1.781 118.829 120.570 0.067 0.000 1.608 14 I HA -0.048 4.122 4.170 -0.000 0.000 0.314 14 I C 0.613 176.743 176.117 0.021 0.000 3.122 14 I CA 0.287 61.601 61.300 0.023 0.000 1.033 14 I CB -0.244 37.740 38.000 -0.026 0.000 2.491 14 I HN 0.505 nan 8.210 nan 0.000 0.690 15 T N 2.288 116.857 114.554 0.025 0.000 13.950 15 T HA -0.327 4.023 4.350 -0.000 0.000 0.419 15 T C 0.143 174.876 174.700 0.055 0.000 1.441 15 T CA 1.482 63.601 62.100 0.032 0.000 2.339 15 T CB -0.786 68.087 68.868 0.009 0.000 2.770 15 T HN 1.007 nan 8.240 nan 0.000 0.374 16 R N 3.924 124.452 120.500 0.047 0.000 2.340 16 R HA 0.459 4.799 4.340 -0.000 0.000 0.300 16 R C -0.711 175.662 176.300 0.121 0.000 1.069 16 R CA -0.043 56.096 56.100 0.065 0.000 0.984 16 R CB 0.377 30.697 30.300 0.032 0.000 1.003 16 R HN 0.456 nan 8.270 nan 0.000 0.459 17 D N 2.352 122.864 120.400 0.186 0.000 2.478 17 D HA 0.238 4.878 4.640 -0.000 0.000 0.263 17 D C 0.106 176.661 176.300 0.425 0.000 1.153 17 D CA -0.297 53.930 54.000 0.378 0.000 1.038 17 D CB 0.280 41.243 40.800 0.272 0.000 1.120 17 D HN 0.420 nan 8.370 nan 0.000 0.564 18 W N 0.064 121.370 121.300 0.010 0.000 2.042 18 W HA 0.012 4.672 4.660 -0.000 0.000 0.358 18 W C 1.365 177.909 176.519 0.042 0.000 1.325 18 W CA -0.008 57.342 57.345 0.008 0.000 1.311 18 W CB 0.503 29.950 29.460 -0.023 0.000 1.210 18 W HN 0.458 nan 8.180 nan 0.000 0.620 19 E N -0.254 120.099 120.200 0.255 0.000 2.562 19 E HA 0.005 4.355 4.350 -0.000 0.000 0.214 19 E C -0.031 176.700 176.600 0.219 0.000 0.979 19 E CA 0.128 56.642 56.400 0.189 0.000 1.002 19 E CB 0.518 30.287 29.700 0.115 0.000 1.048 19 E HN 0.197 nan 8.360 nan 0.000 0.488 20 S N 0.981 116.850 115.700 0.282 0.000 2.708 20 S HA 0.153 4.623 4.470 -0.000 0.000 0.141 20 S C -1.107 173.557 174.600 0.107 0.000 1.349 20 S CA -0.824 57.538 58.200 0.270 0.000 1.206 20 S CB -0.024 63.313 63.200 0.229 0.000 1.603 20 S HN 0.255 nan 8.310 nan 0.000 0.415 21 R N 2.864 123.446 120.500 0.138 0.000 2.265 21 R HA 0.737 5.077 4.340 -0.000 0.000 0.319 21 R C -0.463 175.856 176.300 0.031 0.000 1.006 21 R CA -0.450 55.566 56.100 -0.139 0.000 0.880 21 R CB 0.520 30.708 30.300 -0.186 0.000 1.077 21 R HN 0.587 nan 8.270 nan 0.000 0.454 22 W N 1.509 122.771 121.300 -0.064 0.000 3.131 22 W HA 0.177 4.837 4.660 -0.000 0.000 0.346 22 W C -2.397 174.109 176.519 -0.021 0.000 0.986 22 W CA -1.326 55.997 57.345 -0.036 0.000 1.016 22 W CB -0.145 29.297 29.460 -0.031 0.000 1.466 22 W HN 0.529 nan 8.180 nan 0.000 0.546 23 Y N 2.295 122.777 120.300 0.303 0.000 2.387 23 Y HA 0.721 5.271 4.550 -0.000 0.000 0.330 23 Y C -0.297 175.790 175.900 0.312 0.000 1.133 23 Y CA 0.100 58.295 58.100 0.158 0.000 1.152 23 Y CB 1.351 39.855 38.460 0.074 0.000 1.215 23 Y HN 0.746 nan 8.280 nan 0.000 0.466 24 A N 2.642 124.942 122.820 -0.867 0.000 2.524 24 A HA 0.945 5.265 4.320 -0.000 0.000 0.289 24 A C -0.860 176.106 177.584 -1.030 0.000 1.248 24 A CA -0.398 51.234 52.037 -0.675 0.000 0.712 24 A CB 1.163 19.916 19.000 -0.412 0.000 1.312 24 A HN 1.234 nan 8.150 nan 0.000 0.441 25 G N -1.188 107.378 108.800 -0.389 0.000 2.690 25 G HA2 0.501 4.461 3.960 -0.000 0.000 0.291 25 G HA3 0.501 4.461 3.960 -0.000 0.000 0.291 25 G C 0.340 175.283 174.900 0.072 0.000 1.403 25 G CA 0.023 45.041 45.100 -0.137 0.000 0.864 25 G HN 0.990 nan 8.290 nan 0.000 0.480 26 K N 0.388 120.854 120.400 0.110 0.000 1.987 26 K HA -0.308 4.012 4.320 -0.000 0.000 0.232 26 K C 1.610 178.281 176.600 0.117 0.000 1.034 26 K CA 1.912 58.267 56.287 0.113 0.000 1.013 26 K CB -0.573 31.979 32.500 0.087 0.000 0.736 26 K HN 0.442 nan 8.250 nan 0.000 0.446 27 K N 0.797 121.260 120.400 0.106 0.000 2.589 27 K HA -0.113 4.207 4.320 -0.000 0.000 0.195 27 K C 1.612 178.326 176.600 0.190 0.000 1.042 27 K CA 1.127 57.490 56.287 0.128 0.000 0.940 27 K CB -0.014 32.542 32.500 0.093 0.000 0.776 27 K HN 0.371 nan 8.250 nan 0.000 0.487 28 Q N -1.909 117.995 119.800 0.172 0.000 2.181 28 Q HA 0.074 4.414 4.340 -0.000 0.000 0.244 28 Q C 1.260 177.371 176.000 0.185 0.000 0.745 28 Q CA -0.031 55.891 55.803 0.199 0.000 0.934 28 Q CB -0.213 28.577 28.738 0.086 0.000 1.220 28 Q HN 0.321 nan 8.270 nan 0.000 0.478 29 Y N 2.662 122.994 120.300 0.053 0.000 2.029 29 Y HA -0.371 4.179 4.550 -0.000 0.000 0.269 29 Y C 2.669 178.603 175.900 0.057 0.000 1.201 29 Y CA 2.470 60.613 58.100 0.072 0.000 1.115 29 Y CB 0.146 38.610 38.460 0.006 0.000 0.945 29 Y HN 0.058 nan 8.280 nan 0.000 0.497 30 R N -0.867 119.750 120.500 0.195 0.000 2.120 30 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 30 R C 2.019 178.286 176.300 -0.056 0.000 1.123 30 R CA 1.688 57.792 56.100 0.007 0.000 0.975 30 R CB -0.380 29.799 30.300 -0.203 0.000 0.866 30 R HN 0.521 nan 8.270 nan 0.000 0.446 31 H N 0.349 119.495 119.070 0.127 0.000 2.357 31 H HA -0.101 4.455 4.556 -0.000 0.000 0.301 31 H C 2.195 177.554 175.328 0.052 0.000 1.082 31 H CA 1.328 57.418 56.048 0.071 0.000 1.342 31 H CB -0.193 29.591 29.762 0.037 0.000 1.389 31 H HN 0.226 nan 8.280 nan 0.000 0.511 32 L N 0.139 121.448 121.223 0.144 0.000 2.027 32 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 32 L C 2.574 179.510 176.870 0.109 0.000 1.074 32 L CA 0.514 55.352 54.840 -0.004 0.000 0.745 32 L CB -0.307 41.593 42.059 -0.264 0.000 0.898 32 L HN 0.130 nan 8.230 nan 0.000 0.433 33 L N 0.044 121.446 121.223 0.299 0.000 2.030 33 L HA -0.333 4.007 4.340 -0.000 0.000 0.222 33 L C 2.361 179.353 176.870 0.204 0.000 1.082 33 L CA 1.917 56.966 54.840 0.348 0.000 0.785 33 L CB -0.750 41.513 42.059 0.341 0.000 0.895 33 L HN 0.187 nan 8.230 nan 0.000 0.439 34 L N -0.845 120.463 121.223 0.141 0.000 1.978 34 L HA -0.347 3.993 4.340 -0.000 0.000 0.218 34 L C 2.513 179.434 176.870 0.085 0.000 1.075 34 L CA 2.077 56.976 54.840 0.100 0.000 0.767 34 L CB -0.353 41.760 42.059 0.089 0.000 0.890 34 L HN 0.465 nan 8.230 nan 0.000 0.434 35 E N -0.279 119.962 120.200 0.067 0.000 2.019 35 E HA -0.314 4.036 4.350 -0.000 0.000 0.208 35 E C 1.784 178.420 176.600 0.060 0.000 1.030 35 E CA 1.823 58.245 56.400 0.038 0.000 0.856 35 E CB -0.348 29.347 29.700 -0.008 0.000 0.781 35 E HN 0.500 nan 8.360 nan 0.000 0.471 36 D N 0.004 120.458 120.400 0.089 0.000 2.263 36 D HA -0.222 4.418 4.640 -0.000 0.000 0.193 36 D C 1.943 178.317 176.300 0.124 0.000 1.013 36 D CA 1.431 55.517 54.000 0.144 0.000 0.892 36 D CB -0.212 40.765 40.800 0.295 0.000 0.909 36 D HN 0.069 nan 8.370 nan 0.000 0.449 37 Q N 0.056 119.924 119.800 0.114 0.000 1.896 37 Q HA -0.022 4.318 4.340 -0.000 0.000 0.205 37 Q C 2.029 178.066 176.000 0.062 0.000 0.978 37 Q CA 1.621 57.477 55.803 0.088 0.000 0.850 37 Q CB -0.279 28.509 28.738 0.082 0.000 0.908 37 Q HN 0.423 nan 8.270 nan 0.000 0.431 38 R N -0.057 120.474 120.500 0.052 0.000 2.303 38 R HA -0.081 4.258 4.340 -0.000 0.000 0.225 38 R C 1.954 178.273 176.300 0.031 0.000 1.114 38 R CA 1.182 57.304 56.100 0.036 0.000 1.007 38 R CB -0.671 29.648 30.300 0.031 0.000 0.861 38 R HN 0.278 nan 8.270 nan 0.000 0.471 39 I N 1.374 121.966 120.570 0.037 0.000 2.133 39 I HA -0.224 3.946 4.170 -0.000 0.000 0.238 39 I C 2.490 178.625 176.117 0.031 0.000 1.074 39 I CA 1.360 62.678 61.300 0.029 0.000 1.342 39 I CB -0.181 37.838 38.000 0.033 0.000 1.053 39 I HN 0.172 nan 8.210 nan 0.000 0.404 40 R N 0.687 121.212 120.500 0.042 0.000 2.170 40 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 40 R C 2.147 178.464 176.300 0.028 0.000 1.145 40 R CA 1.235 57.360 56.100 0.040 0.000 0.984 40 R CB -0.894 29.438 30.300 0.053 0.000 0.869 40 R HN 0.513 nan 8.270 nan 0.000 0.455 41 G N 2.085 110.900 108.800 0.025 0.000 2.736 41 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.214 41 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.214 41 G C 1.282 176.188 174.900 0.011 0.000 1.327 41 G CA 0.671 45.779 45.100 0.015 0.000 0.818 41 G HN 0.217 nan 8.290 nan 0.000 0.611 42 L N 0.857 122.088 121.223 0.012 0.000 2.010 42 L HA -0.155 4.185 4.340 -0.000 0.000 0.219 42 L C 2.850 179.728 176.870 0.014 0.000 1.077 42 L CA 1.734 56.581 54.840 0.011 0.000 0.773 42 L CB -0.808 41.257 42.059 0.010 0.000 0.892 42 L HN 0.320 nan 8.230 nan 0.000 0.436 43 L N -0.961 120.272 121.223 0.017 0.000 2.043 43 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 43 L C 2.528 179.413 176.870 0.025 0.000 1.075 43 L CA 1.912 56.764 54.840 0.020 0.000 0.752 43 L CB -0.626 41.446 42.059 0.020 0.000 0.891 43 L HN 0.452 nan 8.230 nan 0.000 0.432 44 E N 0.061 120.274 120.200 0.021 0.000 2.001 44 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 44 E C 2.114 178.723 176.600 0.015 0.000 0.994 44 E CA 1.140 57.550 56.400 0.017 0.000 0.815 44 E CB -0.128 29.572 29.700 -0.000 0.000 0.770 44 E HN 0.244 nan 8.360 nan 0.000 0.453 45 K N 0.876 121.276 120.400 0.001 0.000 2.148 45 K HA -0.241 4.079 4.320 -0.000 0.000 0.213 45 K C 0.310 176.925 176.600 0.024 0.000 1.050 45 K CA 1.572 57.859 56.287 -0.000 0.000 0.932 45 K CB -0.019 32.480 32.500 -0.002 0.000 0.717 45 K HN 0.075 nan 8.250 nan 0.000 0.462 46 E N 0.027 120.244 120.200 0.029 0.000 2.731 46 E HA 0.136 4.486 4.350 -0.000 0.000 0.220 46 E C -0.634 175.994 176.600 0.047 0.000 1.087 46 E CA -0.104 56.318 56.400 0.037 0.000 1.020 46 E CB 0.695 30.409 29.700 0.023 0.000 1.339 46 E HN 0.159 nan 8.360 nan 0.000 0.444 47 L N 1.041 122.309 121.223 0.076 0.000 5.178 47 L HA -0.016 4.324 4.340 -0.000 0.000 0.522 47 L C 0.552 177.504 176.870 0.136 0.000 0.836 47 L CA 0.065 54.953 54.840 0.079 0.000 2.082 47 L CB -0.225 41.872 42.059 0.063 0.000 1.748 47 L HN 0.329 nan 8.230 nan 0.000 0.590 48 Y N 1.301 121.596 120.300 -0.008 0.000 2.224 48 Y HA -0.174 4.376 4.550 -0.000 0.000 0.289 48 Y C 2.408 178.304 175.900 -0.008 0.000 1.146 48 Y CA 1.619 59.712 58.100 -0.012 0.000 1.182 48 Y CB -0.350 38.098 38.460 -0.020 0.000 0.983 48 Y HN 0.368 nan 8.280 nan 0.000 0.524 49 S N -0.635 115.060 115.700 -0.008 0.000 2.512 49 S HA -0.119 4.351 4.470 -0.000 0.000 0.253 49 S C 1.589 176.128 174.600 -0.102 0.000 0.984 49 S CA 0.932 59.073 58.200 -0.100 0.000 0.962 49 S CB -0.665 62.516 63.200 -0.031 0.000 0.747 49 S HN 0.507 nan 8.310 nan 0.000 0.525 50 A N 0.129 122.913 122.820 -0.060 0.000 2.600 50 A HA 0.664 4.984 4.320 -0.000 0.000 0.252 50 A C 1.037 178.613 177.584 -0.014 0.000 1.200 50 A CA 0.111 52.127 52.037 -0.035 0.000 0.981 50 A CB -0.295 18.706 19.000 0.003 0.000 1.207 50 A HN 1.454 nan 8.150 nan 0.000 0.577 51 G N 1.285 110.086 108.800 0.001 0.000 2.261 51 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.220 51 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.220 51 G C -0.026 174.931 174.900 0.095 0.000 0.572 51 G CA 0.588 45.746 45.100 0.096 0.000 1.011 51 G HN 1.631 nan 8.290 nan 0.000 0.328 52 L N 0.693 121.985 121.223 0.116 0.000 2.343 52 L HA 0.964 5.304 4.340 -0.000 0.000 0.275 52 L C 0.367 177.292 176.870 0.092 0.000 1.056 52 L CA -0.684 54.213 54.840 0.095 0.000 0.804 52 L CB 2.121 44.231 42.059 0.085 0.000 1.203 52 L HN 0.922 nan 8.230 nan 0.000 0.440 53 A N 2.618 125.499 122.820 0.102 0.000 2.355 53 A HA 0.814 5.134 4.320 -0.000 0.000 0.317 53 A C -0.134 177.532 177.584 0.137 0.000 1.094 53 A CA -0.723 51.371 52.037 0.095 0.000 0.764 53 A CB 1.062 20.107 19.000 0.075 0.000 1.230 53 A HN 0.952 nan 8.150 nan 0.000 0.448 54 R N -0.616 119.958 120.500 0.123 0.000 3.229 54 R HA -0.117 4.223 4.340 -0.000 0.000 0.558 54 R C -1.205 175.184 176.300 0.148 0.000 0.879 54 R CA 1.080 57.276 56.100 0.159 0.000 1.671 54 R CB -0.576 29.869 30.300 0.240 0.000 2.047 54 R HN 1.089 nan 8.270 nan 0.000 0.564 55 V N 3.032 123.021 119.914 0.125 0.000 2.850 55 V HA 0.136 4.256 4.120 -0.000 0.000 0.284 55 V C -0.739 175.397 176.094 0.070 0.000 0.940 55 V CA -0.563 61.777 62.300 0.067 0.000 1.131 55 V CB 1.017 32.879 31.823 0.065 0.000 1.024 55 V HN 0.726 nan 8.190 nan 0.000 0.513 56 D N 2.647 123.078 120.400 0.052 0.000 2.515 56 D HA 0.198 4.838 4.640 -0.000 0.000 0.232 56 D C 0.024 176.374 176.300 0.083 0.000 1.157 56 D CA 0.962 55.014 54.000 0.087 0.000 0.871 56 D CB 1.479 42.316 40.800 0.061 0.000 1.200 56 D HN 0.362 nan 8.370 nan 0.000 0.466 57 I N 1.720 122.385 120.570 0.158 0.000 2.642 57 I HA 0.056 4.226 4.170 -0.000 0.000 0.273 57 I C -0.113 176.173 176.117 0.282 0.000 1.208 57 I CA -0.361 61.046 61.300 0.178 0.000 1.037 57 I CB 1.038 39.165 38.000 0.212 0.000 1.253 57 I HN 0.103 nan 8.210 nan 0.000 0.504 58 E N 5.092 125.401 120.200 0.182 0.000 2.250 58 E HA 0.727 5.077 4.350 -0.000 0.000 0.265 58 E C -0.495 176.140 176.600 0.059 0.000 1.033 58 E CA -0.922 55.600 56.400 0.204 0.000 0.888 58 E CB 1.941 31.714 29.700 0.123 0.000 1.151 58 E HN 0.351 nan 8.360 nan 0.000 0.412 59 R N -0.124 120.398 120.500 0.038 0.000 2.634 59 R HA 0.512 4.852 4.340 -0.000 0.000 0.263 59 R C -0.982 175.296 176.300 -0.036 0.000 1.060 59 R CA -0.326 55.710 56.100 -0.106 0.000 0.898 59 R CB 1.818 31.882 30.300 -0.393 0.000 1.253 59 R HN 0.623 nan 8.270 nan 0.000 0.461 60 A N 1.263 124.052 122.820 -0.051 0.000 3.533 60 A HA 0.857 5.177 4.320 -0.000 0.000 0.189 60 A C -0.918 176.641 177.584 -0.043 0.000 1.339 60 A CA 0.103 52.130 52.037 -0.016 0.000 1.552 60 A CB 0.114 19.108 19.000 -0.009 0.000 1.591 60 A HN 0.595 nan 8.150 nan 0.000 0.603 61 A N -0.027 122.774 122.820 -0.033 0.000 2.256 61 A HA 0.569 4.889 4.320 -0.000 0.000 0.317 61 A C -0.895 176.659 177.584 -0.050 0.000 1.318 61 A CA -0.079 51.935 52.037 -0.039 0.000 0.894 61 A CB -0.648 18.341 19.000 -0.017 0.000 1.165 61 A HN 0.753 nan 8.150 nan 0.000 0.525 62 D N 1.349 121.707 120.400 -0.070 0.000 2.904 62 D HA -0.170 4.470 4.640 -0.000 0.000 0.231 62 D C 0.179 176.443 176.300 -0.060 0.000 1.185 62 D CA 1.931 55.891 54.000 -0.067 0.000 0.783 62 D CB -0.642 40.128 40.800 -0.049 0.000 0.961 62 D HN 0.890 nan 8.370 nan 0.000 0.409 63 N N -1.461 117.194 118.700 -0.076 0.000 3.204 63 N HA 0.731 5.471 4.740 -0.000 0.000 0.285 63 N C -1.505 173.955 175.510 -0.083 0.000 1.536 63 N CA -0.799 52.213 53.050 -0.062 0.000 0.832 63 N CB 1.391 39.848 38.487 -0.050 0.000 1.645 63 N HN -0.026 nan 8.380 nan 0.000 0.586 64 V N -0.428 119.447 119.914 -0.066 0.000 2.775 64 V HA 0.596 4.716 4.120 -0.000 0.000 0.295 64 V C 0.779 176.847 176.094 -0.042 0.000 1.226 64 V CA -0.275 61.983 62.300 -0.071 0.000 0.934 64 V CB 0.807 32.594 31.823 -0.060 0.000 1.056 64 V HN 1.096 nan 8.190 nan 0.000 0.436 65 A N 3.817 126.618 122.820 -0.031 0.000 1.823 65 A HA 0.280 4.600 4.320 -0.000 0.000 0.214 65 A C 1.088 178.665 177.584 -0.012 0.000 1.225 65 A CA 1.264 53.298 52.037 -0.005 0.000 0.604 65 A CB -0.276 18.741 19.000 0.029 0.000 0.878 65 A HN 1.731 nan 8.150 nan 0.000 0.450 66 V N 1.084 120.996 119.914 -0.003 0.000 5.881 66 V HA -0.173 3.947 4.120 -0.000 0.000 0.227 66 V C -0.154 175.913 176.094 -0.044 0.000 0.683 66 V CA 1.071 63.363 62.300 -0.014 0.000 0.747 66 V CB -2.390 29.424 31.823 -0.015 0.000 0.784 66 V HN 0.609 nan 8.190 nan 0.000 0.430 67 T N 3.618 118.123 114.554 -0.082 0.000 2.929 67 T HA 0.435 4.785 4.350 -0.000 0.000 0.331 67 T C 0.138 174.654 174.700 -0.306 0.000 1.120 67 T CA -0.408 61.587 62.100 -0.175 0.000 0.973 67 T CB 1.201 69.955 68.868 -0.190 0.000 1.036 67 T HN 0.347 nan 8.240 nan 0.000 0.502 68 V N 5.723 125.529 119.914 -0.180 0.000 2.439 68 V HA 0.108 4.228 4.120 -0.000 0.000 0.271 68 V C 0.378 176.403 176.094 -0.114 0.000 1.040 68 V CA -0.448 61.777 62.300 -0.125 0.000 1.002 68 V CB -0.357 31.446 31.823 -0.035 0.000 1.000 68 V HN 0.745 nan 8.190 nan 0.000 0.477 69 H N 4.085 123.180 119.070 0.042 0.000 2.604 69 H HA 0.599 5.155 4.556 -0.000 0.000 0.306 69 H C -0.198 175.152 175.328 0.036 0.000 1.075 69 H CA -0.190 55.881 56.048 0.039 0.000 1.357 69 H CB 1.639 31.427 29.762 0.043 0.000 1.426 69 H HN 0.428 nan 8.280 nan 0.000 0.470 70 V N 1.222 121.222 119.914 0.145 0.000 3.141 70 V HA 0.442 4.562 4.120 -0.000 0.000 0.312 70 V C 1.045 177.178 176.094 0.065 0.000 1.157 70 V CA -0.465 61.889 62.300 0.089 0.000 1.041 70 V CB 1.765 33.624 31.823 0.060 0.000 1.071 70 V HN 0.802 nan 8.190 nan 0.000 0.441 71 A N 0.840 123.687 122.820 0.045 0.000 1.850 71 A HA 0.132 4.452 4.320 -0.000 0.000 0.212 71 A C 1.100 178.693 177.584 0.015 0.000 1.208 71 A CA 0.883 52.935 52.037 0.026 0.000 0.609 71 A CB -0.120 18.888 19.000 0.015 0.000 0.860 71 A HN 0.740 nan 8.150 nan 0.000 0.448 72 K N 0.802 121.206 120.400 0.007 0.000 2.598 72 K HA 0.217 4.537 4.320 -0.000 0.000 0.226 72 K C -2.225 174.379 176.600 0.007 0.000 1.156 72 K CA -1.653 54.634 56.287 0.000 0.000 1.122 72 K CB 0.876 33.367 32.500 -0.015 0.000 1.739 72 K HN 0.290 nan 8.250 nan 0.000 0.472 73 P HA -0.228 nan 4.420 nan 0.000 0.228 73 P C 0.875 178.182 177.300 0.012 0.000 1.143 73 P CA 1.207 64.318 63.100 0.019 0.000 0.771 73 P CB 0.211 31.926 31.700 0.025 0.000 0.764 74 G N -0.651 108.153 108.800 0.006 0.000 2.744 74 G HA2 0.026 3.986 3.960 -0.000 0.000 0.211 74 G HA3 0.026 3.986 3.960 -0.000 0.000 0.211 74 G C 1.408 176.309 174.900 0.001 0.000 1.146 74 G CA 0.058 45.160 45.100 0.003 0.000 0.787 74 G HN 0.238 nan 8.290 nan 0.000 0.534 75 V N 1.254 121.168 119.914 -0.000 0.000 3.052 75 V HA -0.050 4.070 4.120 -0.000 0.000 0.254 75 V C 2.728 178.824 176.094 0.004 0.000 1.100 75 V CA 1.240 63.539 62.300 -0.002 0.000 1.112 75 V CB 0.392 32.209 31.823 -0.009 0.000 0.738 75 V HN 0.317 nan 8.190 nan 0.000 0.469 76 V N -2.695 117.224 119.914 0.008 0.000 3.573 76 V HA 0.196 4.316 4.120 -0.000 0.000 0.270 76 V C 1.578 177.676 176.094 0.008 0.000 1.221 76 V CA 1.354 63.661 62.300 0.011 0.000 1.163 76 V CB -0.489 31.343 31.823 0.015 0.000 0.847 76 V HN 0.474 nan 8.190 nan 0.000 0.468 77 I N 0.123 120.696 120.570 0.006 0.000 4.471 77 I HA 0.588 4.758 4.170 -0.000 0.000 0.326 77 I C 1.349 177.468 176.117 0.003 0.000 1.300 77 I CA 0.558 61.861 61.300 0.005 0.000 1.237 77 I CB 0.535 38.539 38.000 0.005 0.000 1.195 77 I HN 0.507 nan 8.210 nan 0.000 0.427 78 G N 2.977 111.779 108.800 0.002 0.000 2.782 78 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.228 78 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.228 78 G C 0.108 175.008 174.900 0.000 0.000 1.372 78 G CA -0.244 44.857 45.100 0.001 0.000 0.862 78 G HN 0.535 nan 8.290 nan 0.000 0.547 79 R N 0.499 120.998 120.500 -0.000 0.000 4.496 79 R HA 0.552 4.892 4.340 -0.000 0.000 0.211 79 R C 0.844 177.144 176.300 -0.000 0.000 1.738 79 R CA 0.448 56.547 56.100 -0.001 0.000 1.528 79 R CB -0.399 29.900 30.300 -0.001 0.000 1.414 79 R HN 2.395 nan 8.270 nan 0.000 0.812 80 G N -0.202 108.599 108.800 0.001 0.000 2.334 80 G HA2 0.030 3.990 3.960 -0.000 0.000 0.315 80 G HA3 0.030 3.990 3.960 -0.000 0.000 0.315 80 G C -0.664 174.236 174.900 0.001 0.000 1.284 80 G CA -0.695 44.405 45.100 0.001 0.000 0.985 80 G HN 0.392 nan 8.290 nan 0.000 0.504 81 G N -0.440 108.360 108.800 0.001 0.000 2.716 81 G HA2 0.510 4.470 3.960 -0.000 0.000 0.296 81 G HA3 0.510 4.470 3.960 -0.000 0.000 0.296 81 G C 0.294 175.194 174.900 0.001 0.000 0.811 81 G CA 0.930 46.031 45.100 0.001 0.000 1.758 81 G HN 0.676 nan 8.290 nan 0.000 0.512 82 E N 1.233 121.434 120.200 0.001 0.000 3.203 82 E HA 0.139 4.489 4.350 -0.000 0.000 0.200 82 E C 2.083 178.684 176.600 0.001 0.000 1.089 82 E CA -0.444 55.957 56.400 0.001 0.000 1.430 82 E CB 0.033 29.734 29.700 0.001 0.000 1.328 82 E HN 0.271 nan 8.360 nan 0.000 0.580 83 R N 1.648 122.150 120.500 0.002 0.000 2.127 83 R HA 0.051 4.391 4.340 -0.000 0.000 0.219 83 R C 2.129 178.431 176.300 0.003 0.000 1.133 83 R CA 1.676 57.778 56.100 0.003 0.000 0.890 83 R CB -0.988 29.314 30.300 0.005 0.000 0.804 83 R HN 0.261 nan 8.270 nan 0.000 0.443 84 I N 0.490 121.062 120.570 0.003 0.000 2.908 84 I HA -0.279 3.891 4.170 -0.000 0.000 0.271 84 I C 1.732 177.849 176.117 0.001 0.000 1.275 84 I CA 1.179 62.481 61.300 0.002 0.000 1.446 84 I CB -0.040 37.961 38.000 0.003 0.000 1.092 84 I HN 0.195 nan 8.210 nan 0.000 0.482 85 R N 0.258 120.759 120.500 0.001 0.000 2.066 85 R HA -0.063 4.277 4.340 -0.000 0.000 0.224 85 R C 2.155 178.454 176.300 -0.001 0.000 1.122 85 R CA 2.046 58.146 56.100 -0.000 0.000 0.974 85 R CB -0.372 29.928 30.300 -0.000 0.000 0.871 85 R HN 0.464 nan 8.270 nan 0.000 0.435 86 V N -1.735 118.179 119.914 0.000 0.000 2.685 86 V HA 0.063 4.183 4.120 -0.000 0.000 0.244 86 V C 1.984 178.078 176.094 -0.000 0.000 1.054 86 V CA 0.871 63.171 62.300 -0.000 0.000 1.076 86 V CB -0.607 31.217 31.823 0.000 0.000 0.725 86 V HN 0.166 nan 8.190 nan 0.000 0.467 87 L N 0.064 121.288 121.223 0.001 0.000 2.013 87 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 87 L C 3.077 179.946 176.870 -0.001 0.000 1.073 87 L CA 2.477 57.318 54.840 0.002 0.000 0.753 87 L CB -0.841 41.220 42.059 0.004 0.000 0.890 87 L HN 0.242 nan 8.230 nan 0.000 0.432 88 R N -0.168 120.330 120.500 -0.002 0.000 2.153 88 R HA -0.284 4.056 4.340 -0.000 0.000 0.252 88 R C 2.168 178.465 176.300 -0.006 0.000 1.158 88 R CA 2.013 58.110 56.100 -0.005 0.000 0.975 88 R CB -0.323 29.974 30.300 -0.005 0.000 0.871 88 R HN 0.384 nan 8.270 nan 0.000 0.450 89 E N 1.039 121.236 120.200 -0.004 0.000 2.001 89 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 89 E C 1.577 178.174 176.600 -0.005 0.000 1.002 89 E CA 1.909 58.306 56.400 -0.005 0.000 0.819 89 E CB -0.094 29.605 29.700 -0.003 0.000 0.769 89 E HN 0.304 nan 8.360 nan 0.000 0.454 90 E N 0.513 120.711 120.200 -0.003 0.000 2.108 90 E HA -0.269 4.081 4.350 -0.000 0.000 0.203 90 E C 2.281 178.879 176.600 -0.004 0.000 1.022 90 E CA 1.585 57.984 56.400 -0.002 0.000 0.823 90 E CB -0.430 29.270 29.700 0.000 0.000 0.744 90 E HN 0.299 nan 8.360 nan 0.000 0.456 91 L N 0.612 121.832 121.223 -0.005 0.000 1.952 91 L HA -0.316 4.024 4.340 -0.000 0.000 0.231 91 L C 2.708 179.571 176.870 -0.011 0.000 1.088 91 L CA 1.575 56.411 54.840 -0.007 0.000 0.802 91 L CB -0.893 41.161 42.059 -0.010 0.000 0.903 91 L HN 0.201 nan 8.230 nan 0.000 0.439 92 A N -0.173 122.639 122.820 -0.013 0.000 1.948 92 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 92 A C 2.370 179.946 177.584 -0.013 0.000 1.177 92 A CA 2.214 54.242 52.037 -0.016 0.000 0.636 92 A CB -0.677 18.314 19.000 -0.016 0.000 0.815 92 A HN 0.488 nan 8.150 nan 0.000 0.449 93 K N -0.229 120.165 120.400 -0.010 0.000 2.160 93 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 93 K C 0.573 177.169 176.600 -0.007 0.000 1.047 93 K CA 1.675 57.958 56.287 -0.008 0.000 0.930 93 K CB -0.325 32.172 32.500 -0.005 0.000 0.720 93 K HN 0.565 nan 8.250 nan 0.000 0.450 94 L N -1.415 119.804 121.223 -0.007 0.000 3.096 94 L HA 0.488 4.828 4.340 -0.000 0.000 0.272 94 L C -1.232 175.634 176.870 -0.007 0.000 1.311 94 L CA -0.412 54.426 54.840 -0.005 0.000 0.943 94 L CB 1.177 43.236 42.059 -0.000 0.000 1.348 94 L HN -0.094 nan 8.230 nan 0.000 0.562 95 T N -0.403 114.143 114.554 -0.014 0.000 3.865 95 T HA 0.210 4.560 4.350 -0.000 0.000 0.190 95 T C 0.378 175.061 174.700 -0.028 0.000 0.531 95 T CA -0.371 61.716 62.100 -0.021 0.000 0.884 95 T CB -0.011 68.841 68.868 -0.026 0.000 1.352 95 T HN 0.592 nan 8.240 nan 0.000 0.506 96 G N 3.574 112.358 108.800 -0.026 0.000 2.444 96 G HA2 0.330 4.290 3.960 -0.000 0.000 0.289 96 G HA3 0.330 4.290 3.960 -0.000 0.000 0.289 96 G C 0.077 174.955 174.900 -0.036 0.000 0.814 96 G CA 0.578 45.661 45.100 -0.028 0.000 1.820 96 G HN 0.492 nan 8.290 nan 0.000 0.453 97 K N 1.193 121.571 120.400 -0.037 0.000 2.499 97 K HA 0.198 4.518 4.320 -0.000 0.000 0.284 97 K C -0.924 175.653 176.600 -0.039 0.000 1.039 97 K CA -1.064 55.195 56.287 -0.046 0.000 0.873 97 K CB 0.967 33.429 32.500 -0.063 0.000 1.545 97 K HN 0.173 nan 8.250 nan 0.000 0.402 98 N N 2.630 121.305 118.700 -0.043 0.000 2.719 98 N HA 0.076 4.816 4.740 -0.000 0.000 0.243 98 N C -0.248 175.240 175.510 -0.036 0.000 1.104 98 N CA -0.017 53.012 53.050 -0.035 0.000 0.981 98 N CB 0.377 38.844 38.487 -0.034 0.000 1.290 98 N HN 0.391 nan 8.380 nan 0.000 0.513 99 V N 1.691 121.587 119.914 -0.030 0.000 2.220 99 V HA 0.250 4.370 4.120 -0.000 0.000 0.236 99 V C 0.832 176.912 176.094 -0.023 0.000 1.314 99 V CA -1.016 61.267 62.300 -0.028 0.000 1.349 99 V CB -1.226 30.584 31.823 -0.022 0.000 1.428 99 V HN 0.451 nan 8.190 nan 0.000 0.495 100 A N 6.098 128.902 122.820 -0.025 0.000 2.354 100 A HA 0.710 5.030 4.320 -0.000 0.000 0.281 100 A C -0.393 177.180 177.584 -0.019 0.000 1.174 100 A CA -0.436 51.589 52.037 -0.020 0.000 0.828 100 A CB 0.614 19.602 19.000 -0.020 0.000 1.099 100 A HN 1.003 nan 8.150 nan 0.000 0.516 101 L N 3.923 125.137 121.223 -0.015 0.000 2.385 101 L HA 0.487 4.827 4.340 -0.000 0.000 0.273 101 L C -0.725 176.136 176.870 -0.015 0.000 0.990 101 L CA -0.670 54.160 54.840 -0.016 0.000 0.821 101 L CB 1.640 43.691 42.059 -0.013 0.000 1.279 101 L HN 0.835 nan 8.230 nan 0.000 0.412 102 N N 2.760 121.445 118.700 -0.024 0.000 2.815 102 N HA 0.765 5.505 4.740 -0.000 0.000 0.315 102 N C -1.467 174.028 175.510 -0.024 0.000 1.320 102 N CA -0.517 52.520 53.050 -0.021 0.000 0.846 102 N CB 2.469 40.940 38.487 -0.027 0.000 1.344 102 N HN 0.277 nan 8.380 nan 0.000 0.593 103 V N 0.062 119.972 119.914 -0.007 0.000 3.225 103 V HA 0.350 4.470 4.120 -0.000 0.000 0.293 103 V C -1.394 174.732 176.094 0.052 0.000 1.405 103 V CA -0.699 61.609 62.300 0.013 0.000 1.038 103 V CB 2.677 34.511 31.823 0.018 0.000 1.123 103 V HN 0.601 nan 8.190 nan 0.000 0.447 104 Q N 0.912 120.769 119.800 0.096 0.000 2.386 104 Q HA 0.375 4.715 4.340 -0.000 0.000 0.274 104 Q C -0.584 175.479 176.000 0.105 0.000 1.011 104 Q CA -0.682 55.196 55.803 0.125 0.000 0.867 104 Q CB 3.343 32.220 28.738 0.232 0.000 1.409 104 Q HN 0.848 nan 8.270 nan 0.000 0.395 105 E N 0.497 120.737 120.200 0.067 0.000 4.395 105 E HA 0.253 4.603 4.350 -0.000 0.000 0.464 105 E C -0.861 175.767 176.600 0.047 0.000 1.522 105 E CA 0.080 56.509 56.400 0.047 0.000 2.845 105 E CB 0.647 30.364 29.700 0.029 0.000 1.408 105 E HN 0.289 nan 8.360 nan 0.000 0.692 106 V N 2.365 122.295 119.914 0.025 0.000 2.637 106 V HA -0.032 4.088 4.120 -0.000 0.000 0.274 106 V C 0.015 176.111 176.094 0.003 0.000 1.004 106 V CA -0.570 61.736 62.300 0.011 0.000 0.894 106 V CB 1.086 32.921 31.823 0.020 0.000 1.046 106 V HN 0.693 nan 8.190 nan 0.000 0.467 107 Q N 2.540 122.337 119.800 -0.005 0.000 2.175 107 Q HA -0.281 4.059 4.340 -0.000 0.000 0.234 107 Q C 0.981 176.981 176.000 -0.000 0.000 1.081 107 Q CA 2.574 58.374 55.803 -0.005 0.000 0.940 107 Q CB -0.488 28.243 28.738 -0.011 0.000 1.032 107 Q HN 0.704 nan 8.270 nan 0.000 0.478 108 N N -0.166 118.534 118.700 0.000 0.000 2.504 108 N HA 0.227 4.967 4.740 -0.000 0.000 0.280 108 N C -2.417 173.098 175.510 0.009 0.000 1.052 108 N CA -2.079 50.974 53.050 0.004 0.000 0.887 108 N CB 1.601 40.090 38.487 0.003 0.000 1.323 108 N HN -0.127 nan 8.380 nan 0.000 0.509 109 P HA -0.118 nan 4.420 nan 0.000 0.218 109 P C 0.291 177.603 177.300 0.021 0.000 1.150 109 P CA 1.215 64.324 63.100 0.016 0.000 0.841 109 P CB 0.272 31.980 31.700 0.014 0.000 0.784 110 N N -0.920 117.792 118.700 0.019 0.000 2.485 110 N HA 0.030 4.770 4.740 -0.000 0.000 0.199 110 N C 0.604 176.131 175.510 0.029 0.000 1.236 110 N CA 0.584 53.648 53.050 0.025 0.000 0.852 110 N CB -0.176 38.323 38.487 0.021 0.000 1.018 110 N HN 0.303 nan 8.380 nan 0.000 0.457 111 L N -0.598 120.641 121.223 0.026 0.000 3.288 111 L HA 0.252 4.592 4.340 -0.000 0.000 0.293 111 L C 0.049 176.941 176.870 0.036 0.000 1.294 111 L CA -0.120 54.738 54.840 0.030 0.000 1.006 111 L CB 0.559 42.627 42.059 0.015 0.000 1.407 111 L HN -0.143 nan 8.230 nan 0.000 0.592 112 S N -0.418 115.306 115.700 0.040 0.000 2.511 112 S HA 0.491 4.961 4.470 -0.000 0.000 0.233 112 S C 0.870 175.496 174.600 0.045 0.000 1.104 112 S CA 0.138 58.364 58.200 0.042 0.000 1.129 112 S CB 1.228 64.446 63.200 0.030 0.000 1.159 112 S HN 0.317 nan 8.310 nan 0.000 0.451 113 A N 6.542 129.394 122.820 0.053 0.000 1.881 113 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 113 A C -0.618 176.974 177.584 0.013 0.000 1.215 113 A CA 2.248 54.309 52.037 0.040 0.000 0.648 113 A CB -1.999 17.023 19.000 0.037 0.000 0.832 113 A HN 0.640 nan 8.150 nan 0.000 0.455 114 P HA -0.226 nan 4.420 nan 0.000 0.222 114 P C 1.296 178.605 177.300 0.015 0.000 1.154 114 P CA 1.522 64.620 63.100 -0.004 0.000 0.874 114 P CB -0.150 31.564 31.700 0.024 0.000 0.787 115 L N -1.928 119.315 121.223 0.033 0.000 2.046 115 L HA -0.088 4.252 4.340 -0.000 0.000 0.203 115 L C 2.399 179.295 176.870 0.044 0.000 1.111 115 L CA 0.862 55.730 54.840 0.047 0.000 0.769 115 L CB -1.513 40.573 42.059 0.044 0.000 0.914 115 L HN -0.256 nan 8.230 nan 0.000 0.448 116 V N 0.738 120.676 119.914 0.041 0.000 2.357 116 V HA -0.416 3.704 4.120 -0.000 0.000 0.257 116 V C 2.722 178.841 176.094 0.042 0.000 1.082 116 V CA 2.007 64.333 62.300 0.044 0.000 1.078 116 V CB -1.097 30.755 31.823 0.049 0.000 0.663 116 V HN 0.568 nan 8.190 nan 0.000 0.455 117 A N -0.673 122.163 122.820 0.026 0.000 1.842 117 A HA -0.350 3.970 4.320 -0.000 0.000 0.217 117 A C 2.097 179.682 177.584 0.002 0.000 1.206 117 A CA 2.363 54.403 52.037 0.005 0.000 0.630 117 A CB -0.731 18.244 19.000 -0.042 0.000 0.839 117 A HN 0.644 nan 8.150 nan 0.000 0.447 118 Q N -1.162 118.641 119.800 0.004 0.000 2.082 118 Q HA -0.343 3.997 4.340 -0.000 0.000 0.211 118 Q C 2.272 178.330 176.000 0.096 0.000 1.002 118 Q CA 2.043 57.876 55.803 0.051 0.000 0.868 118 Q CB -0.405 28.428 28.738 0.159 0.000 0.931 118 Q HN 0.576 nan 8.270 nan 0.000 0.414 119 R N 0.928 121.479 120.500 0.084 0.000 2.154 119 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 119 R C 2.094 178.436 176.300 0.069 0.000 1.121 119 R CA 2.085 58.227 56.100 0.070 0.000 0.915 119 R CB -1.221 29.110 30.300 0.052 0.000 0.856 119 R HN 0.217 nan 8.270 nan 0.000 0.431 120 V N 0.729 120.679 119.914 0.061 0.000 2.287 120 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 120 V C 2.299 178.428 176.094 0.058 0.000 1.053 120 V CA 2.301 64.641 62.300 0.066 0.000 1.027 120 V CB -1.006 30.857 31.823 0.067 0.000 0.646 120 V HN 0.642 nan 8.190 nan 0.000 0.447 121 A N -1.009 121.832 122.820 0.035 0.000 1.985 121 A HA -0.349 3.971 4.320 -0.000 0.000 0.223 121 A C 2.088 179.684 177.584 0.020 0.000 1.189 121 A CA 2.495 54.535 52.037 0.004 0.000 0.658 121 A CB -0.573 18.398 19.000 -0.048 0.000 0.820 121 A HN 0.718 nan 8.150 nan 0.000 0.464 122 E N -0.857 119.378 120.200 0.057 0.000 2.006 122 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 122 E C 2.223 178.842 176.600 0.032 0.000 0.993 122 E CA 1.142 57.578 56.400 0.060 0.000 0.808 122 E CB -0.301 29.454 29.700 0.092 0.000 0.764 122 E HN 0.739 nan 8.360 nan 0.000 0.449 123 Q N 0.231 120.072 119.800 0.068 0.000 2.389 123 Q HA -0.205 4.135 4.340 -0.000 0.000 0.213 123 Q C 2.135 178.169 176.000 0.057 0.000 0.989 123 Q CA 1.010 56.873 55.803 0.101 0.000 0.891 123 Q CB -0.261 28.596 28.738 0.198 0.000 0.923 123 Q HN 0.428 nan 8.270 nan 0.000 0.455 124 I N -0.033 120.566 120.570 0.048 0.000 2.400 124 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 124 I C 1.547 177.663 176.117 -0.002 0.000 1.109 124 I CA 0.848 62.179 61.300 0.053 0.000 1.425 124 I CB -0.283 37.752 38.000 0.058 0.000 1.094 124 I HN 0.091 nan 8.210 nan 0.000 0.425 125 E N 1.374 121.549 120.200 -0.043 0.000 2.516 125 E HA -0.055 4.295 4.350 -0.000 0.000 0.199 125 E C 1.202 177.726 176.600 -0.127 0.000 1.069 125 E CA 0.278 56.623 56.400 -0.093 0.000 0.876 125 E CB 0.044 29.699 29.700 -0.076 0.000 0.843 125 E HN 0.468 nan 8.360 nan 0.000 0.530 126 R N 0.238 120.635 120.500 -0.172 0.000 2.543 126 R HA 0.177 4.517 4.340 -0.000 0.000 0.323 126 R C -0.249 175.751 176.300 -0.500 0.000 1.002 126 R CA -0.333 55.547 56.100 -0.367 0.000 1.106 126 R CB 0.477 30.493 30.300 -0.473 0.000 1.280 126 R HN -0.096 nan 8.270 nan 0.000 0.549 127 R N 0.408 120.795 120.500 -0.188 0.000 3.301 127 R HA -0.193 4.147 4.340 -0.000 0.000 0.249 127 R C -0.952 175.356 176.300 0.013 0.000 0.964 127 R CA 0.606 56.688 56.100 -0.030 0.000 0.653 127 R CB -1.754 28.566 30.300 0.033 0.000 1.043 127 R HN 0.030 nan 8.270 nan 0.000 0.454 128 F N -0.119 119.869 119.950 0.064 0.000 2.403 128 F HA 0.556 5.083 4.527 -0.000 0.000 0.326 128 F C 1.239 177.066 175.800 0.045 0.000 1.081 128 F CA -1.934 56.093 58.000 0.046 0.000 1.041 128 F CB 0.728 39.750 39.000 0.036 0.000 1.234 128 F HN 0.140 nan 8.300 nan 0.000 0.503 129 A N 2.284 125.251 122.820 0.246 0.000 2.569 129 A HA 0.231 4.551 4.320 -0.000 0.000 0.288 129 A C 1.194 178.848 177.584 0.117 0.000 1.326 129 A CA -0.010 52.106 52.037 0.132 0.000 0.978 129 A CB -1.138 17.907 19.000 0.075 0.000 1.054 129 A HN 0.685 nan 8.150 nan 0.000 0.558 130 V N 3.618 123.602 119.914 0.117 0.000 2.250 130 V HA -0.372 3.748 4.120 -0.000 0.000 0.250 130 V C 2.680 178.825 176.094 0.085 0.000 1.060 130 V CA 2.672 65.035 62.300 0.105 0.000 1.030 130 V CB -1.018 30.866 31.823 0.102 0.000 0.643 130 V HN 1.044 nan 8.190 nan 0.000 0.445 131 R N 0.608 121.153 120.500 0.074 0.000 2.179 131 R HA -0.280 4.060 4.340 -0.000 0.000 0.238 131 R C 2.378 178.709 176.300 0.051 0.000 1.119 131 R CA 2.759 58.897 56.100 0.063 0.000 0.915 131 R CB -0.854 29.477 30.300 0.052 0.000 0.870 131 R HN 0.496 nan 8.270 nan 0.000 0.432 132 R N -0.584 119.941 120.500 0.042 0.000 2.103 132 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 132 R C 1.946 178.265 176.300 0.032 0.000 1.132 132 R CA 1.998 58.114 56.100 0.027 0.000 0.925 132 R CB -0.750 29.558 30.300 0.013 0.000 0.842 132 R HN 0.421 nan 8.270 nan 0.000 0.430 133 A N 0.242 123.092 122.820 0.051 0.000 2.292 133 A HA -0.080 4.240 4.320 -0.000 0.000 0.209 133 A C 1.725 179.346 177.584 0.062 0.000 1.209 133 A CA 0.967 53.043 52.037 0.064 0.000 0.746 133 A CB -0.533 18.531 19.000 0.107 0.000 0.764 133 A HN 0.418 nan 8.150 nan 0.000 0.492 134 I N -1.827 118.776 120.570 0.054 0.000 2.900 134 I HA -0.071 4.099 4.170 -0.000 0.000 0.251 134 I C 2.285 178.419 176.117 0.029 0.000 1.102 134 I CA 0.485 61.816 61.300 0.051 0.000 1.457 134 I CB -0.334 37.701 38.000 0.059 0.000 1.285 134 I HN 0.199 nan 8.210 nan 0.000 0.459 135 K N 0.882 121.292 120.400 0.017 0.000 1.987 135 K HA -0.287 4.033 4.320 -0.000 0.000 0.216 135 K C 2.103 178.706 176.600 0.005 0.000 1.051 135 K CA 1.887 58.175 56.287 0.001 0.000 0.942 135 K CB -0.325 32.174 32.500 -0.003 0.000 0.722 135 K HN 0.210 nan 8.250 nan 0.000 0.444 136 Q N -0.168 119.637 119.800 0.008 0.000 2.156 136 Q HA -0.245 4.095 4.340 -0.000 0.000 0.211 136 Q C 1.815 177.823 176.000 0.013 0.000 0.995 136 Q CA 2.058 57.865 55.803 0.007 0.000 0.877 136 Q CB -0.124 28.616 28.738 0.004 0.000 0.920 136 Q HN 0.425 nan 8.270 nan 0.000 0.416 137 A N -0.985 121.849 122.820 0.023 0.000 2.123 137 A HA 0.007 4.327 4.320 -0.000 0.000 0.214 137 A C 1.894 179.496 177.584 0.029 0.000 1.152 137 A CA 0.706 52.761 52.037 0.030 0.000 0.728 137 A CB 0.006 19.033 19.000 0.044 0.000 0.814 137 A HN 0.324 nan 8.150 nan 0.000 0.464 138 V N -0.657 119.269 119.914 0.021 0.000 2.649 138 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 138 V C 2.473 178.575 176.094 0.013 0.000 1.054 138 V CA 2.345 64.656 62.300 0.017 0.000 1.073 138 V CB 0.095 31.915 31.823 -0.004 0.000 0.699 138 V HN 0.654 nan 8.190 nan 0.000 0.463 139 Q N 0.688 120.492 119.800 0.006 0.000 2.061 139 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 139 Q C 2.305 178.311 176.000 0.009 0.000 0.984 139 Q CA 2.259 58.065 55.803 0.004 0.000 0.846 139 Q CB -0.555 28.184 28.738 0.000 0.000 0.902 139 Q HN 0.527 nan 8.270 nan 0.000 0.421 140 R N -0.827 119.680 120.500 0.012 0.000 2.196 140 R HA -0.248 4.092 4.340 -0.000 0.000 0.259 140 R C 1.921 178.231 176.300 0.017 0.000 1.154 140 R CA 2.011 58.120 56.100 0.015 0.000 0.976 140 R CB -0.447 29.865 30.300 0.020 0.000 0.888 140 R HN 0.282 nan 8.270 nan 0.000 0.453 141 V N 0.171 120.099 119.914 0.024 0.000 2.256 141 V HA -0.239 3.881 4.120 -0.000 0.000 0.240 141 V C 2.417 178.524 176.094 0.022 0.000 1.036 141 V CA 1.480 63.798 62.300 0.029 0.000 1.008 141 V CB -0.388 31.463 31.823 0.046 0.000 0.648 141 V HN 0.276 nan 8.190 nan 0.000 0.453 142 M N 0.022 119.635 119.600 0.022 0.000 2.144 142 M HA -0.203 4.277 4.480 -0.000 0.000 0.260 142 M C 1.955 178.259 176.300 0.006 0.000 1.067 142 M CA 1.446 56.755 55.300 0.016 0.000 1.095 142 M CB -1.359 31.249 32.600 0.014 0.000 1.365 142 M HN 0.446 nan 8.290 nan 0.000 0.406 143 E N -0.122 120.081 120.200 0.006 0.000 2.482 143 E HA -0.046 4.304 4.350 -0.000 0.000 0.200 143 E C -0.151 176.450 176.600 0.001 0.000 1.147 143 E CA -0.012 56.389 56.400 0.002 0.000 0.912 143 E CB 0.080 29.781 29.700 0.002 0.000 0.938 143 E HN 0.180 nan 8.360 nan 0.000 0.519 144 S N -0.392 115.309 115.700 0.001 0.000 2.606 144 S HA 0.437 4.907 4.470 -0.000 0.000 0.156 144 S C 0.026 174.621 174.600 -0.007 0.000 1.308 144 S CA 0.047 58.247 58.200 -0.001 0.000 1.228 144 S CB -0.033 63.169 63.200 0.004 0.000 1.568 144 S HN 0.551 nan 8.310 nan 0.000 0.397 145 G N 2.442 111.234 108.800 -0.014 0.000 2.552 145 G HA2 0.242 4.202 3.960 -0.000 0.000 0.265 145 G HA3 0.242 4.202 3.960 -0.000 0.000 0.265 145 G C 0.356 175.235 174.900 -0.035 0.000 1.234 145 G CA 0.080 45.163 45.100 -0.028 0.000 0.944 145 G HN 2.236 nan 8.290 nan 0.000 0.568 146 A N -2.174 120.609 122.820 -0.061 0.000 2.648 146 A HA 0.175 4.495 4.320 -0.000 0.000 0.680 146 A C 0.503 178.026 177.584 -0.102 0.000 0.505 146 A CA 1.916 53.902 52.037 -0.085 0.000 0.541 146 A CB -0.518 18.475 19.000 -0.012 0.000 3.848 146 A HN 1.646 nan 8.150 nan 0.000 0.550 147 K N 1.249 121.529 120.400 -0.199 0.000 3.147 147 K HA 0.492 4.812 4.320 -0.000 0.000 0.214 147 K C 0.390 177.120 176.600 0.217 0.000 1.221 147 K CA 0.720 56.938 56.287 -0.115 0.000 1.117 147 K CB 0.209 32.484 32.500 -0.375 0.000 1.278 147 K HN 2.290 nan 8.250 nan 0.000 0.479 148 G N 0.019 108.930 108.800 0.185 0.000 2.402 148 G HA2 0.311 4.271 3.960 -0.000 0.000 0.666 148 G HA3 0.311 4.271 3.960 -0.000 0.000 0.666 148 G C -1.666 173.345 174.900 0.185 0.000 1.402 148 G CA -0.542 44.684 45.100 0.210 0.000 0.920 148 G HN 0.378 nan 8.290 nan 0.000 0.651 149 A N 0.705 123.588 122.820 0.105 0.000 2.612 149 A HA 0.977 5.297 4.320 -0.000 0.000 0.293 149 A C -0.707 176.900 177.584 0.039 0.000 1.075 149 A CA -0.104 51.995 52.037 0.104 0.000 0.680 149 A CB 2.222 21.276 19.000 0.089 0.000 1.279 149 A HN 1.342 nan 8.150 nan 0.000 0.411 150 K N 0.360 120.811 120.400 0.084 0.000 2.546 150 K HA 0.702 5.022 4.320 -0.000 0.000 0.264 150 K C -2.220 174.460 176.600 0.134 0.000 0.937 150 K CA -0.459 55.833 56.287 0.007 0.000 0.833 150 K CB 2.489 34.941 32.500 -0.079 0.000 1.378 150 K HN 0.671 nan 8.250 nan 0.000 0.432 151 V N 4.807 124.762 119.914 0.069 0.000 2.851 151 V HA 0.525 4.645 4.120 -0.000 0.000 0.307 151 V C -0.954 175.270 176.094 0.217 0.000 1.129 151 V CA -0.694 61.708 62.300 0.170 0.000 0.932 151 V CB 1.991 33.885 31.823 0.119 0.000 1.024 151 V HN 0.654 nan 8.190 nan 0.000 0.426 152 I N 4.005 124.752 120.570 0.295 0.000 2.785 152 I HA 0.689 4.859 4.170 -0.000 0.000 0.302 152 I C 0.022 176.280 176.117 0.235 0.000 1.069 152 I CA -0.655 60.839 61.300 0.323 0.000 1.045 152 I CB 2.160 40.371 38.000 0.353 0.000 1.236 152 I HN 0.358 nan 8.210 nan 0.000 0.429 153 V N 1.232 121.267 119.914 0.202 0.000 6.997 153 V HA 0.609 4.729 4.120 -0.000 0.000 0.226 153 V C -0.302 175.876 176.094 0.141 0.000 1.640 153 V CA -0.054 62.339 62.300 0.155 0.000 0.738 153 V CB 1.010 32.912 31.823 0.133 0.000 1.794 153 V HN 0.963 nan 8.190 nan 0.000 0.334 154 S N -0.447 115.318 115.700 0.109 0.000 3.022 154 S HA 0.415 4.885 4.470 -0.000 0.000 0.271 154 S C -0.421 174.225 174.600 0.076 0.000 0.438 154 S CA 0.099 58.350 58.200 0.086 0.000 0.792 154 S CB -1.086 62.171 63.200 0.094 0.000 0.778 154 S HN 2.681 nan 8.310 nan 0.000 0.704 155 G N 3.234 112.071 108.800 0.061 0.000 3.391 155 G HA2 0.218 4.178 3.960 -0.000 0.000 0.683 155 G HA3 0.218 4.178 3.960 -0.000 0.000 0.683 155 G C 0.169 175.113 174.900 0.074 0.000 1.071 155 G CA -0.086 45.049 45.100 0.059 0.000 0.904 155 G HN 1.892 nan 8.290 nan 0.000 0.452 156 R N -0.370 120.161 120.500 0.051 0.000 3.423 156 R HA -0.171 4.169 4.340 -0.000 0.000 0.271 156 R C 0.957 177.272 176.300 0.025 0.000 1.093 156 R CA 1.024 57.147 56.100 0.038 0.000 0.730 156 R CB -1.802 28.550 30.300 0.087 0.000 1.190 156 R HN 0.772 nan 8.270 nan 0.000 0.437 157 I N 1.053 121.641 120.570 0.030 0.000 2.752 157 I HA -0.082 4.088 4.170 -0.000 0.000 0.286 157 I C 1.682 177.772 176.117 -0.045 0.000 1.180 157 I CA 1.785 63.105 61.300 0.034 0.000 1.404 157 I CB 0.324 38.351 38.000 0.045 0.000 1.389 157 I HN 0.666 nan 8.210 nan 0.000 0.549 158 G N 4.550 113.298 108.800 -0.088 0.000 2.179 158 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 158 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 158 G C 0.942 175.551 174.900 -0.485 0.000 0.977 158 G CA 0.069 45.053 45.100 -0.193 0.000 0.641 158 G HN 1.538 nan 8.290 nan 0.000 0.533 159 G N -1.029 107.364 108.800 -0.680 0.000 2.141 159 G HA2 0.227 4.187 3.960 -0.000 0.000 0.242 159 G HA3 0.227 4.187 3.960 -0.000 0.000 0.242 159 G C 0.854 175.569 174.900 -0.308 0.000 0.982 159 G CA 1.036 45.655 45.100 -0.802 0.000 0.662 159 G HN 2.321 nan 8.290 nan 0.000 0.527 160 A N -0.134 122.574 122.820 -0.187 0.000 2.531 160 A HA 0.548 4.868 4.320 -0.000 0.000 0.236 160 A C 1.258 178.805 177.584 -0.061 0.000 1.062 160 A CA 1.362 53.341 52.037 -0.097 0.000 0.760 160 A CB 0.195 19.158 19.000 -0.060 0.000 0.995 160 A HN 0.681 nan 8.150 nan 0.000 0.501 161 E N 0.350 120.525 120.200 -0.042 0.000 2.130 161 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 161 E C 0.923 177.516 176.600 -0.012 0.000 0.998 161 E CA 1.651 58.038 56.400 -0.022 0.000 0.806 161 E CB 0.053 29.743 29.700 -0.017 0.000 0.738 161 E HN 0.734 nan 8.360 nan 0.000 0.459 162 Q N 0.199 119.991 119.800 -0.014 0.000 2.296 162 Q HA 0.385 4.725 4.340 -0.000 0.000 0.257 162 Q C -1.004 174.995 176.000 -0.003 0.000 0.942 162 Q CA -0.134 55.665 55.803 -0.007 0.000 0.939 162 Q CB 1.389 30.122 28.738 -0.009 0.000 1.198 162 Q HN 0.247 nan 8.270 nan 0.000 0.429 163 A N 4.803 127.626 122.820 0.005 0.000 2.583 163 A HA 0.181 4.501 4.320 -0.000 0.000 0.231 163 A C -0.248 177.342 177.584 0.010 0.000 1.065 163 A CA 0.466 52.511 52.037 0.014 0.000 0.760 163 A CB 0.274 19.283 19.000 0.015 0.000 1.001 163 A HN 0.871 nan 8.150 nan 0.000 0.509 164 R N -0.676 119.835 120.500 0.019 0.000 2.799 164 R HA 0.688 5.028 4.340 -0.000 0.000 0.270 164 R C -1.312 175.005 176.300 0.028 0.000 1.010 164 R CA -0.616 55.494 56.100 0.017 0.000 0.916 164 R CB 2.305 32.616 30.300 0.018 0.000 1.228 164 R HN 0.684 nan 8.270 nan 0.000 0.469 165 T N 1.109 115.678 114.554 0.024 0.000 3.066 165 T HA 0.210 4.560 4.350 -0.000 0.000 0.318 165 T C -1.243 173.496 174.700 0.065 0.000 0.979 165 T CA -0.458 61.663 62.100 0.035 0.000 1.025 165 T CB 0.941 69.801 68.868 -0.013 0.000 1.002 165 T HN 0.450 nan 8.240 nan 0.000 0.453 166 E N 2.635 122.903 120.200 0.114 0.000 2.314 166 E HA 0.686 5.036 4.350 -0.000 0.000 0.262 166 E C -1.311 175.462 176.600 0.288 0.000 1.093 166 E CA -0.374 56.122 56.400 0.160 0.000 0.908 166 E CB 0.783 30.562 29.700 0.132 0.000 1.091 166 E HN 0.574 nan 8.360 nan 0.000 0.425 167 W N 1.420 122.740 121.300 0.032 0.000 3.167 167 W HA 0.695 5.355 4.660 -0.000 0.000 0.324 167 W C -1.811 174.725 176.519 0.030 0.000 1.230 167 W CA -0.400 56.964 57.345 0.031 0.000 1.184 167 W CB 1.515 30.986 29.460 0.018 0.000 1.414 167 W HN 0.561 nan 8.180 nan 0.000 0.551 168 A N 2.547 125.187 122.820 -0.300 0.000 2.572 168 A HA 0.783 5.103 4.320 -0.000 0.000 0.303 168 A C -1.785 175.537 177.584 -0.438 0.000 1.059 168 A CA 0.032 51.854 52.037 -0.358 0.000 0.788 168 A CB 0.228 19.161 19.000 -0.111 0.000 1.282 168 A HN 1.735 nan 8.150 nan 0.000 0.397 169 A N 1.231 123.771 122.820 -0.466 0.000 2.583 169 A HA 0.977 5.297 4.320 -0.000 0.000 0.289 169 A C -0.866 176.592 177.584 -0.210 0.000 1.151 169 A CA -0.422 51.417 52.037 -0.330 0.000 0.695 169 A CB 1.688 20.421 19.000 -0.445 0.000 1.290 169 A HN 1.353 nan 8.150 nan 0.000 0.419 170 Q N -0.652 119.074 119.800 -0.122 0.000 2.327 170 Q HA 0.493 4.833 4.340 -0.000 0.000 0.265 170 Q C 0.042 176.030 176.000 -0.020 0.000 0.993 170 Q CA 0.538 56.300 55.803 -0.068 0.000 0.885 170 Q CB 1.841 30.553 28.738 -0.044 0.000 1.379 170 Q HN 2.710 nan 8.270 nan 0.000 0.408 171 G N 2.685 111.479 108.800 -0.010 0.000 2.498 171 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.245 171 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.245 171 G C -0.955 173.974 174.900 0.049 0.000 1.204 171 G CA -0.524 44.595 45.100 0.032 0.000 0.933 171 G HN 0.526 nan 8.290 nan 0.000 0.574 172 R N -0.130 120.446 120.500 0.127 0.000 2.349 172 R HA 0.546 4.886 4.340 -0.000 0.000 0.299 172 R C -0.412 175.926 176.300 0.064 0.000 1.027 172 R CA -0.081 56.101 56.100 0.137 0.000 0.958 172 R CB 1.457 31.949 30.300 0.319 0.000 1.047 172 R HN 0.799 nan 8.270 nan 0.000 0.468 173 V N 3.728 123.569 119.914 -0.123 0.000 3.317 173 V HA 0.151 4.271 4.120 -0.000 0.000 0.363 173 V C -2.412 173.525 176.094 -0.261 0.000 1.205 173 V CA -1.224 60.944 62.300 -0.219 0.000 1.598 173 V CB 1.104 32.860 31.823 -0.112 0.000 0.958 173 V HN 0.639 nan 8.190 nan 0.000 0.534 174 P HA 0.314 nan 4.420 nan 0.000 0.271 174 P C 0.458 177.641 177.300 -0.195 0.000 1.233 174 P CA 0.190 63.157 63.100 -0.222 0.000 0.764 174 P CB 1.185 32.749 31.700 -0.227 0.000 0.825 175 L N 2.112 123.238 121.223 -0.160 0.000 2.638 175 L HA 0.082 4.422 4.340 -0.000 0.000 0.232 175 L C 1.837 178.621 176.870 -0.143 0.000 1.099 175 L CA 0.602 55.340 54.840 -0.170 0.000 0.883 175 L CB -0.428 41.487 42.059 -0.241 0.000 1.136 175 L HN 0.518 nan 8.230 nan 0.000 0.492 176 H N -1.380 117.730 119.070 0.068 0.000 2.551 176 H HA 0.206 4.762 4.556 -0.000 0.000 0.266 176 H C 0.340 175.751 175.328 0.138 0.000 0.964 176 H CA 0.218 56.350 56.048 0.139 0.000 1.180 176 H CB -0.081 29.720 29.762 0.065 0.000 1.408 176 H HN 0.157 nan 8.280 nan 0.000 0.563 177 T N 2.336 116.967 114.554 0.128 0.000 2.918 177 T HA 0.040 4.390 4.350 -0.000 0.000 0.302 177 T C 1.532 176.225 174.700 -0.013 0.000 1.045 177 T CA -0.306 61.824 62.100 0.049 0.000 1.114 177 T CB 1.449 70.313 68.868 -0.006 0.000 0.965 177 T HN 0.026 nan 8.240 nan 0.000 0.540 178 L N 2.269 123.459 121.223 -0.055 0.000 2.269 178 L HA 0.123 4.463 4.340 -0.000 0.000 0.200 178 L C 2.656 179.480 176.870 -0.077 0.000 1.069 178 L CA 1.286 56.034 54.840 -0.154 0.000 0.804 178 L CB -0.974 40.977 42.059 -0.179 0.000 0.987 178 L HN 0.709 nan 8.230 nan 0.000 0.468 179 R N 0.759 121.248 120.500 -0.018 0.000 2.249 179 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 179 R C 2.000 178.345 176.300 0.076 0.000 1.121 179 R CA 1.001 57.117 56.100 0.027 0.000 0.997 179 R CB -0.741 29.587 30.300 0.047 0.000 0.867 179 R HN 0.141 nan 8.270 nan 0.000 0.465 180 A N 2.351 125.204 122.820 0.054 0.000 1.865 180 A HA -0.401 3.919 4.320 -0.000 0.000 0.244 180 A C 0.896 178.616 177.584 0.228 0.000 1.984 180 A CA 2.156 54.233 52.037 0.067 0.000 0.785 180 A CB -1.219 17.751 19.000 -0.049 0.000 0.849 180 A HN 0.821 nan 8.150 nan 0.000 0.501 181 N N -2.338 116.445 118.700 0.139 0.000 2.695 181 N HA -0.103 4.637 4.740 -0.000 0.000 0.281 181 N C -0.941 174.715 175.510 0.243 0.000 1.648 181 N CA 1.023 54.176 53.050 0.172 0.000 1.250 181 N CB -0.960 37.638 38.487 0.185 0.000 0.876 181 N HN 0.686 nan 8.380 nan 0.000 0.473 182 I N 1.932 122.599 120.570 0.163 0.000 2.588 182 I HA 0.138 4.308 4.170 -0.000 0.000 0.278 182 I C -0.267 175.943 176.117 0.154 0.000 1.144 182 I CA -0.860 60.553 61.300 0.189 0.000 1.074 182 I CB 1.195 39.297 38.000 0.171 0.000 1.235 182 I HN 0.519 nan 8.210 nan 0.000 0.472 183 D N 4.336 124.826 120.400 0.149 0.000 2.515 183 D HA -0.126 4.514 4.640 -0.000 0.000 0.232 183 D C -1.135 175.270 176.300 0.175 0.000 1.157 183 D CA 1.061 55.140 54.000 0.132 0.000 0.871 183 D CB 0.698 41.559 40.800 0.102 0.000 1.200 183 D HN 0.356 nan 8.370 nan 0.000 0.466 184 Y N 2.230 122.524 120.300 -0.010 0.000 2.488 184 Y HA 0.480 5.030 4.550 -0.000 0.000 0.330 184 Y C -0.215 175.673 175.900 -0.021 0.000 1.013 184 Y CA -0.852 57.197 58.100 -0.084 0.000 1.304 184 Y CB 0.984 39.388 38.460 -0.093 0.000 1.098 184 Y HN 0.304 nan 8.280 nan 0.000 0.498 185 G N 4.326 112.981 108.800 -0.242 0.000 2.356 185 G HA2 0.409 4.369 3.960 -0.000 0.000 0.298 185 G HA3 0.409 4.369 3.960 -0.000 0.000 0.298 185 G C -1.923 172.793 174.900 -0.305 0.000 1.145 185 G CA -0.304 44.658 45.100 -0.231 0.000 0.850 185 G HN 0.485 nan 8.290 nan 0.000 0.487 186 F N 2.594 122.294 119.950 -0.418 0.000 2.539 186 F HA 0.717 5.244 4.527 -0.000 0.000 0.328 186 F C 0.108 175.796 175.800 -0.187 0.000 1.148 186 F CA -1.406 56.383 58.000 -0.351 0.000 0.940 186 F CB 1.428 40.177 39.000 -0.418 0.000 1.194 186 F HN 0.707 nan 8.300 nan 0.000 0.438 187 A N 5.176 127.629 122.820 -0.612 0.000 2.352 187 A HA 0.905 5.225 4.320 -0.000 0.000 0.299 187 A C -1.856 175.239 177.584 -0.815 0.000 1.160 187 A CA -0.660 51.039 52.037 -0.564 0.000 0.933 187 A CB 1.334 20.178 19.000 -0.260 0.000 1.387 187 A HN 0.653 nan 8.150 nan 0.000 0.487 188 L N 0.488 121.420 121.223 -0.486 0.000 2.595 188 L HA 0.440 4.780 4.340 -0.000 0.000 0.259 188 L C 0.343 177.080 176.870 -0.221 0.000 1.033 188 L CA -0.021 54.592 54.840 -0.378 0.000 0.901 188 L CB 0.310 42.147 42.059 -0.371 0.000 1.151 188 L HN 0.992 nan 8.230 nan 0.000 0.453 189 A N 4.199 126.929 122.820 -0.150 0.000 2.466 189 A HA 0.532 4.852 4.320 -0.000 0.000 0.238 189 A C 0.374 177.886 177.584 -0.120 0.000 1.074 189 A CA 0.046 52.017 52.037 -0.110 0.000 0.774 189 A CB 0.274 19.238 19.000 -0.060 0.000 1.015 189 A HN 0.681 nan 8.150 nan 0.000 0.498 190 R N 1.412 121.830 120.500 -0.137 0.000 2.629 190 R HA 0.254 4.594 4.340 -0.000 0.000 0.277 190 R C -0.686 175.492 176.300 -0.203 0.000 1.637 190 R CA -0.170 55.844 56.100 -0.144 0.000 1.663 190 R CB 0.775 30.999 30.300 -0.127 0.000 1.228 190 R HN 0.807 nan 8.270 nan 0.000 0.632 191 T N -2.110 112.268 114.554 -0.293 0.000 2.904 191 T HA 0.099 4.449 4.350 -0.000 0.000 0.290 191 T C 1.504 175.930 174.700 -0.456 0.000 1.018 191 T CA -0.531 61.231 62.100 -0.563 0.000 1.075 191 T CB 1.679 69.797 68.868 -1.251 0.000 0.986 191 T HN 0.142 nan 8.240 nan 0.000 0.523 192 T N 0.736 115.027 114.554 -0.438 0.000 2.699 192 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 192 T C 1.151 175.791 174.700 -0.101 0.000 1.036 192 T CA 1.874 63.856 62.100 -0.197 0.000 1.147 192 T CB -0.738 68.065 68.868 -0.107 0.000 0.862 192 T HN 0.893 nan 8.240 nan 0.000 0.446 193 Y N 1.529 121.822 120.300 -0.012 0.000 2.581 193 Y HA 0.541 5.091 4.550 -0.000 0.000 0.346 193 Y C 0.880 176.777 175.900 -0.006 0.000 1.147 193 Y CA -0.971 57.124 58.100 -0.008 0.000 1.353 193 Y CB -1.058 37.399 38.460 -0.006 0.000 1.187 193 Y HN 0.294 nan 8.280 nan 0.000 0.505 194 G N -1.001 107.819 108.800 0.034 0.000 2.408 194 G HA2 0.074 4.034 3.960 -0.000 0.000 0.682 194 G HA3 0.074 4.034 3.960 -0.000 0.000 0.682 194 G C -1.749 173.134 174.900 -0.027 0.000 1.303 194 G CA -0.720 44.403 45.100 0.038 0.000 0.966 194 G HN 0.283 nan 8.290 nan 0.000 0.560 195 V N 1.532 121.444 119.914 -0.003 0.000 2.547 195 V HA 0.706 4.826 4.120 -0.000 0.000 0.299 195 V C 0.610 176.712 176.094 0.013 0.000 1.040 195 V CA -0.846 61.441 62.300 -0.023 0.000 0.913 195 V CB 1.462 33.269 31.823 -0.026 0.000 0.992 195 V HN 0.758 nan 8.190 nan 0.000 0.449 196 L N 2.300 123.523 121.223 0.000 0.000 2.836 196 L HA 0.890 5.230 4.340 -0.000 0.000 0.216 196 L C 0.606 177.492 176.870 0.027 0.000 1.861 196 L CA -0.078 54.782 54.840 0.032 0.000 2.145 196 L CB 1.012 43.093 42.059 0.037 0.000 2.671 196 L HN 0.829 nan 8.230 nan 0.000 0.594 197 G N -0.178 108.648 108.800 0.043 0.000 1.930 197 G HA2 0.370 4.330 3.960 -0.000 0.000 0.286 197 G HA3 0.370 4.330 3.960 -0.000 0.000 0.286 197 G C -1.644 173.358 174.900 0.171 0.000 2.113 197 G CA -0.454 44.693 45.100 0.079 0.000 0.875 197 G HN 0.126 nan 8.290 nan 0.000 0.543 198 V N 2.792 122.726 119.914 0.034 0.000 2.461 198 V HA 0.467 4.587 4.120 -0.000 0.000 0.275 198 V C 0.291 176.554 176.094 0.282 0.000 1.047 198 V CA -0.254 62.118 62.300 0.120 0.000 0.955 198 V CB 1.491 33.327 31.823 0.022 0.000 0.988 198 V HN 0.560 nan 8.190 nan 0.000 0.471 199 K N 3.830 124.404 120.400 0.289 0.000 2.358 199 K HA 0.767 5.087 4.320 -0.000 0.000 0.260 199 K C -0.577 176.175 176.600 0.254 0.000 0.956 199 K CA -0.376 56.076 56.287 0.275 0.000 0.834 199 K CB 2.180 34.906 32.500 0.376 0.000 1.102 199 K HN 0.760 nan 8.250 nan 0.000 0.431 200 A N 3.419 126.296 122.820 0.094 0.000 2.331 200 A HA 0.614 4.934 4.320 -0.000 0.000 0.320 200 A C -1.591 176.071 177.584 0.131 0.000 1.138 200 A CA -0.610 51.521 52.037 0.157 0.000 0.790 200 A CB 0.496 19.543 19.000 0.077 0.000 1.206 200 A HN 0.641 nan 8.150 nan 0.000 0.470 201 Y N 2.187 122.599 120.300 0.187 0.000 2.338 201 Y HA 0.551 5.101 4.550 -0.000 0.000 0.328 201 Y C -0.142 175.843 175.900 0.142 0.000 0.965 201 Y CA -0.529 57.685 58.100 0.189 0.000 1.208 201 Y CB 1.449 39.996 38.460 0.144 0.000 1.132 201 Y HN 0.524 nan 8.280 nan 0.000 0.469 202 I N 3.779 124.509 120.570 0.267 0.000 2.474 202 I HA 0.296 4.466 4.170 -0.000 0.000 0.294 202 I C -1.069 175.226 176.117 0.298 0.000 1.005 202 I CA -0.953 60.485 61.300 0.230 0.000 1.113 202 I CB 1.832 39.926 38.000 0.157 0.000 1.289 202 I HN 0.377 nan 8.210 nan 0.000 0.436 203 F N 6.738 126.737 119.950 0.082 0.000 2.307 203 F HA 0.489 5.016 4.527 -0.000 0.000 0.369 203 F C 0.135 175.961 175.800 0.044 0.000 1.076 203 F CA -1.008 57.031 58.000 0.064 0.000 1.149 203 F CB 0.208 39.242 39.000 0.056 0.000 1.410 203 F HN 0.354 nan 8.300 nan 0.000 0.481 204 L N 3.649 124.903 121.223 0.052 0.000 1.909 204 L HA 0.219 4.559 4.340 -0.000 0.000 0.216 204 L C 1.592 178.272 176.870 -0.318 0.000 1.097 204 L CA 1.011 55.789 54.840 -0.103 0.000 0.777 204 L CB -1.119 40.935 42.059 -0.007 0.000 0.887 204 L HN 0.543 nan 8.230 nan 0.000 0.432 205 G N -1.822 106.849 108.800 -0.215 0.000 2.705 205 G HA2 0.503 4.463 3.960 -0.000 0.000 0.299 205 G HA3 0.503 4.463 3.960 -0.000 0.000 0.299 205 G C -0.806 173.983 174.900 -0.186 0.000 1.315 205 G CA -0.247 44.712 45.100 -0.235 0.000 1.045 205 G HN 0.284 nan 8.290 nan 0.000 0.517 206 E N -1.877 118.280 120.200 -0.072 0.000 3.530 206 E HA 0.348 4.698 4.350 -0.000 0.000 0.175 206 E C 0.278 176.931 176.600 0.087 0.000 0.861 206 E CA -0.557 55.918 56.400 0.125 0.000 1.136 206 E CB 0.906 30.695 29.700 0.149 0.000 1.859 206 E HN 0.232 nan 8.360 nan 0.000 0.369 207 V N 0.354 120.317 119.914 0.082 0.000 5.331 207 V HA -0.191 3.929 4.120 -0.000 0.000 0.159 207 V C 0.413 176.530 176.094 0.039 0.000 0.735 207 V CA 1.935 64.266 62.300 0.052 0.000 0.590 207 V CB -2.929 28.913 31.823 0.033 0.000 0.222 207 V HN 0.470 nan 8.190 nan 0.000 0.363 208 I N 0.000 120.598 120.570 0.047 0.000 2.984 208 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494