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 3kns_1_A DATA FIRST_RESID 14 DATA SEQUENCE GTISISQLNK NVWVHTELGS FNGEAVPSNG LVLNTSKGLV LVDSSWDDKL DATA SEQUENCE TKELIEMVEK KFQKRVTDVI ITHAHADRIG GIKTLKERGI KAHSTALTAE DATA SEQUENCE LAKKNGYEEP LGDLQTVTNL KFGNMKVETF YPGKGHTEDN IVVWLPQYNI DATA SEQUENCE LVGGDLVKST SAKDLGNVAD AYVNEWSTSI ENVLKRYRNI NAVVPGHGEV DATA SEQUENCE GDKGLLLHTL DLLK 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 4.049 3.960 0.148 0.000 0.244 14 G C 0.000 174.931 174.900 0.051 0.000 0.946 14 G CA 0.000 45.123 45.100 0.039 0.000 0.502 15 T N 0.923 115.503 114.554 0.044 0.000 2.788 15 T HA 0.099 4.537 4.350 0.148 0.000 0.268 15 T C 1.110 175.862 174.700 0.087 0.000 1.044 15 T CA 0.992 63.126 62.100 0.057 0.000 1.139 15 T CB -0.038 68.852 68.868 0.036 0.000 0.867 15 T HN 0.386 nan 8.240 nan 0.000 0.454 16 I N 0.988 121.602 120.570 0.072 0.000 2.436 16 I HA 0.380 4.639 4.170 0.148 0.000 0.289 16 I C -0.623 175.541 176.117 0.079 0.000 1.010 16 I CA -0.485 60.867 61.300 0.087 0.000 1.098 16 I CB 2.199 40.239 38.000 0.067 0.000 1.266 16 I HN -0.027 nan 8.210 nan 0.000 0.434 17 S N 6.121 121.886 115.700 0.108 0.000 2.599 17 S HA 0.682 5.241 4.470 0.148 0.000 0.287 17 S C -0.795 173.893 174.600 0.146 0.000 1.105 17 S CA -0.604 57.661 58.200 0.108 0.000 0.899 17 S CB 2.737 66.003 63.200 0.109 0.000 1.100 17 S HN 0.518 nan 8.310 nan 0.000 0.482 18 I N 1.357 122.027 120.570 0.167 0.000 2.647 18 I HA 0.658 4.917 4.170 0.148 0.000 0.295 18 I C -0.986 175.362 176.117 0.385 0.000 1.078 18 I CA -0.135 61.328 61.300 0.273 0.000 1.048 18 I CB 1.996 40.103 38.000 0.179 0.000 1.239 18 I HN 0.630 nan 8.210 nan 0.000 0.421 19 S N 5.514 121.472 115.700 0.430 0.000 2.536 19 S HA 0.398 4.956 4.470 0.148 0.000 0.287 19 S C -1.122 173.527 174.600 0.082 0.000 1.101 19 S CA -0.525 57.827 58.200 0.253 0.000 0.950 19 S CB 1.797 65.058 63.200 0.101 0.000 1.056 19 S HN 0.718 nan 8.310 nan 0.000 0.481 20 Q N 3.751 123.288 119.800 -0.438 0.000 2.256 20 Q HA 0.473 4.901 4.340 0.148 0.000 0.254 20 Q C 0.188 175.846 176.000 -0.570 0.000 0.916 20 Q CA -0.436 54.704 55.803 -1.106 0.000 0.932 20 Q CB 0.950 28.722 28.738 -1.611 0.000 1.207 20 Q HN 0.845 nan 8.270 nan 0.000 0.426 21 L N 2.504 123.415 121.223 -0.521 0.000 2.269 21 L HA 0.200 4.629 4.340 0.148 0.000 0.200 21 L C 0.547 177.202 176.870 -0.359 0.000 1.069 21 L CA 0.240 54.877 54.840 -0.337 0.000 0.804 21 L CB -0.148 41.768 42.059 -0.239 0.000 0.987 21 L HN 0.705 nan 8.230 nan 0.000 0.468 22 N N -1.792 116.646 118.700 -0.437 0.000 3.439 22 N HA 0.079 4.908 4.740 0.148 0.000 0.313 22 N C 0.230 175.534 175.510 -0.344 0.000 1.598 22 N CA -0.754 52.074 53.050 -0.370 0.000 0.830 22 N CB 0.828 39.094 38.487 -0.369 0.000 1.849 22 N HN -0.225 nan 8.380 nan 0.000 0.598 23 K N -0.728 119.552 120.400 -0.201 0.000 2.044 23 K HA -0.023 4.386 4.320 0.148 0.000 0.210 23 K C 0.101 176.758 176.600 0.095 0.000 1.049 23 K CA 1.819 58.091 56.287 -0.025 0.000 0.927 23 K CB -0.224 32.277 32.500 0.001 0.000 0.713 23 K HN 0.502 nan 8.250 nan 0.000 0.443 24 N N -0.094 118.577 118.700 -0.049 0.000 2.203 24 N HA 0.088 4.916 4.740 0.148 0.000 0.207 24 N C -1.207 174.303 175.510 -0.000 0.000 1.130 24 N CA 0.100 53.152 53.050 0.004 0.000 0.861 24 N CB 1.451 39.918 38.487 -0.034 0.000 1.005 24 N HN -0.086 nan 8.380 nan 0.000 0.507 25 V N 1.214 121.091 119.914 -0.062 0.000 2.443 25 V HA 0.442 4.651 4.120 0.148 0.000 0.293 25 V C -1.103 174.975 176.094 -0.027 0.000 1.021 25 V CA -0.790 61.482 62.300 -0.048 0.000 0.848 25 V CB 1.337 33.035 31.823 -0.208 0.000 0.998 25 V HN 0.051 nan 8.190 nan 0.000 0.424 26 W N 2.625 123.888 121.300 -0.062 0.000 2.882 26 W HA 0.761 5.510 4.660 0.148 0.000 0.345 26 W C -0.578 175.947 176.519 0.011 0.000 1.125 26 W CA -0.904 56.448 57.345 0.013 0.000 1.167 26 W CB 1.733 31.268 29.460 0.124 0.000 1.431 26 W HN 0.269 nan 8.180 nan 0.000 0.543 27 V N 2.139 122.201 119.914 0.248 0.000 2.439 27 V HA 0.265 4.473 4.120 0.148 0.000 0.282 27 V C -0.238 175.979 176.094 0.206 0.000 1.039 27 V CA -0.800 61.573 62.300 0.122 0.000 0.913 27 V CB 0.526 32.375 31.823 0.042 0.000 0.983 27 V HN 0.578 nan 8.190 nan 0.000 0.460 28 H N 1.207 120.339 119.070 0.105 0.000 2.458 28 H HA 0.805 5.451 4.556 0.150 0.000 0.330 28 H C -0.625 174.741 175.328 0.063 0.000 1.111 28 H CA -0.627 55.474 56.048 0.088 0.000 1.245 28 H CB 1.485 31.282 29.762 0.058 0.000 1.456 28 H HN 0.494 nan 8.280 nan 0.000 0.488 29 T N 3.663 118.340 114.554 0.205 0.000 2.928 29 T HA 0.352 4.790 4.350 0.148 0.000 0.296 29 T C -0.909 173.918 174.700 0.213 0.000 1.000 29 T CA -0.879 61.313 62.100 0.154 0.000 0.989 29 T CB 1.299 70.239 68.868 0.119 0.000 1.005 29 T HN 0.701 nan 8.240 nan 0.000 0.442 30 E N 1.860 122.217 120.200 0.262 0.000 2.238 30 E HA 0.555 4.993 4.350 0.148 0.000 0.267 30 E C -0.769 176.073 176.600 0.404 0.000 0.887 30 E CA -0.733 55.849 56.400 0.304 0.000 0.769 30 E CB 1.649 31.551 29.700 0.337 0.000 1.187 30 E HN 0.450 nan 8.360 nan 0.000 0.416 31 L N 2.343 123.728 121.223 0.270 0.000 2.260 31 L HA 0.511 4.939 4.340 0.148 0.000 0.289 31 L C 0.825 177.736 176.870 0.068 0.000 1.057 31 L CA -0.724 54.236 54.840 0.201 0.000 0.811 31 L CB 0.784 42.902 42.059 0.098 0.000 1.184 31 L HN 0.595 nan 8.230 nan 0.000 0.429 32 G N 1.510 110.220 108.800 -0.149 0.000 2.572 32 G HA2 0.286 4.335 3.960 0.148 0.000 0.261 32 G HA3 0.286 4.335 3.960 0.148 0.000 0.261 32 G C -0.438 174.108 174.900 -0.590 0.000 1.197 32 G CA -0.277 44.371 45.100 -0.754 0.000 0.870 32 G HN 0.477 nan 8.290 nan 0.000 0.548 33 S N -0.163 114.998 115.700 -0.897 0.000 2.594 33 S HA 0.659 5.218 4.470 0.148 0.000 0.322 33 S C -1.279 172.743 174.600 -0.963 0.000 1.085 33 S CA -0.737 57.092 58.200 -0.619 0.000 1.116 33 S CB -0.136 62.830 63.200 -0.391 0.000 0.979 33 S HN 0.327 nan 8.310 nan 0.000 0.465 34 F N 2.730 122.558 119.950 -0.202 0.000 2.539 34 F HA 0.466 5.083 4.527 0.149 0.000 0.328 34 F C 1.090 176.829 175.800 -0.101 0.000 1.148 34 F CA -0.192 57.711 58.000 -0.162 0.000 0.940 34 F CB 1.127 40.001 39.000 -0.209 0.000 1.194 34 F HN 0.758 nan 8.300 nan 0.000 0.438 35 N N 1.216 119.955 118.700 0.065 0.000 2.721 35 N HA -0.014 4.814 4.740 0.148 0.000 0.249 35 N C 1.250 176.764 175.510 0.006 0.000 1.072 35 N CA 1.260 54.331 53.050 0.033 0.000 0.710 35 N CB -1.999 36.518 38.487 0.050 0.000 0.993 35 N HN 2.055 nan 8.380 nan 0.000 0.547 36 G N -4.427 104.358 108.800 -0.025 0.000 2.155 36 G HA2 0.376 4.424 3.960 0.148 0.000 0.257 36 G HA3 0.376 4.424 3.960 0.148 0.000 0.257 36 G C 0.067 174.956 174.900 -0.019 0.000 0.983 36 G CA 1.718 46.800 45.100 -0.030 0.000 0.676 36 G HN 2.452 nan 8.290 nan 0.000 0.528 37 E N -0.788 119.408 120.200 -0.008 0.000 2.212 37 E HA 0.940 5.379 4.350 0.148 0.000 0.268 37 E C 0.060 176.658 176.600 -0.003 0.000 0.902 37 E CA 0.007 56.411 56.400 0.007 0.000 0.779 37 E CB 1.559 31.278 29.700 0.030 0.000 1.172 37 E HN 1.948 nan 8.360 nan 0.000 0.409 38 A N 0.907 123.728 122.820 0.003 0.000 2.363 38 A HA 0.621 5.030 4.320 0.148 0.000 0.270 38 A C -0.295 177.323 177.584 0.057 0.000 1.121 38 A CA -0.309 51.731 52.037 0.006 0.000 0.800 38 A CB 0.476 19.488 19.000 0.020 0.000 1.052 38 A HN 1.011 nan 8.150 nan 0.000 0.493 39 V N 5.524 125.485 119.914 0.079 0.000 2.462 39 V HA 0.362 4.570 4.120 0.148 0.000 0.288 39 V C -2.445 173.878 176.094 0.382 0.000 1.020 39 V CA -1.280 61.120 62.300 0.168 0.000 0.857 39 V CB 1.737 33.616 31.823 0.094 0.000 1.013 39 V HN 0.867 nan 8.190 nan 0.000 0.431 40 P HA 0.336 nan 4.420 nan 0.000 0.279 40 P C -0.583 177.100 177.300 0.637 0.000 1.239 40 P CA -0.111 63.260 63.100 0.452 0.000 0.789 40 P CB 1.862 33.728 31.700 0.277 0.000 0.933 41 S N 2.371 118.348 115.700 0.461 0.000 2.536 41 S HA 0.475 5.034 4.470 0.148 0.000 0.287 41 S C -0.783 173.765 174.600 -0.087 0.000 1.101 41 S CA -0.735 57.489 58.200 0.040 0.000 0.950 41 S CB 0.464 63.472 63.200 -0.321 0.000 1.056 41 S HN 0.299 nan 8.310 nan 0.000 0.481 42 N N 1.643 120.191 118.700 -0.252 0.000 2.430 42 N HA 0.722 5.551 4.740 0.148 0.000 0.298 42 N C 0.058 175.294 175.510 -0.458 0.000 1.130 42 N CA -0.447 52.434 53.050 -0.282 0.000 0.894 42 N CB 1.777 40.146 38.487 -0.196 0.000 1.209 42 N HN 0.784 nan 8.380 nan 0.000 0.503 43 G N -0.302 108.001 108.800 -0.828 0.000 2.870 43 G HA2 0.632 4.680 3.960 0.148 0.000 0.299 43 G HA3 0.632 4.680 3.960 0.148 0.000 0.299 43 G C -1.708 172.849 174.900 -0.572 0.000 1.324 43 G CA -0.210 44.404 45.100 -0.810 0.000 0.808 43 G HN 0.338 nan 8.290 nan 0.000 0.535 44 L N -0.522 120.597 121.223 -0.174 0.000 2.341 44 L HA 0.790 5.219 4.340 0.148 0.000 0.267 44 L C -0.582 176.408 176.870 0.200 0.000 1.009 44 L CA -0.831 54.027 54.840 0.031 0.000 0.819 44 L CB 2.393 44.453 42.059 0.003 0.000 1.323 44 L HN 0.322 nan 8.230 nan 0.000 0.425 45 V N 4.274 124.289 119.914 0.168 0.000 2.444 45 V HA 0.485 4.694 4.120 0.148 0.000 0.294 45 V C -0.531 175.550 176.094 -0.021 0.000 1.022 45 V CA -0.626 61.714 62.300 0.067 0.000 0.850 45 V CB 1.591 33.455 31.823 0.068 0.000 0.992 45 V HN 0.474 nan 8.190 nan 0.000 0.426 46 L N 4.068 125.223 121.223 -0.113 0.000 2.287 46 L HA 0.549 4.978 4.340 0.148 0.000 0.287 46 L C -0.061 176.671 176.870 -0.230 0.000 1.022 46 L CA -0.441 54.324 54.840 -0.125 0.000 0.814 46 L CB 1.492 43.497 42.059 -0.090 0.000 1.217 46 L HN 0.543 nan 8.230 nan 0.000 0.420 47 N N 2.528 121.068 118.700 -0.267 0.000 2.437 47 N HA 0.235 5.063 4.740 0.148 0.000 0.243 47 N C -0.447 174.982 175.510 -0.135 0.000 1.041 47 N CA -0.164 52.684 53.050 -0.338 0.000 0.940 47 N CB 0.954 39.132 38.487 -0.515 0.000 1.133 47 N HN 0.717 nan 8.380 nan 0.000 0.506 48 T N -0.478 114.021 114.554 -0.091 0.000 2.940 48 T HA 0.315 4.753 4.350 0.148 0.000 0.288 48 T C 1.291 175.994 174.700 0.006 0.000 1.045 48 T CA -0.368 61.728 62.100 -0.006 0.000 1.018 48 T CB 0.784 69.681 68.868 0.048 0.000 1.151 48 T HN 0.295 nan 8.240 nan 0.000 0.529 49 S N 0.152 115.872 115.700 0.033 0.000 2.500 49 S HA 0.008 4.566 4.470 0.148 0.000 0.239 49 S C 1.150 175.770 174.600 0.034 0.000 0.989 49 S CA 0.250 58.469 58.200 0.032 0.000 0.951 49 S CB -0.370 62.852 63.200 0.035 0.000 0.759 49 S HN 0.646 nan 8.310 nan 0.000 0.523 50 K N 1.165 121.593 120.400 0.048 0.000 2.413 50 K HA 0.456 4.864 4.320 0.148 0.000 0.204 50 K C 0.820 177.445 176.600 0.040 0.000 1.041 50 K CA 0.494 56.815 56.287 0.056 0.000 1.082 50 K CB 0.622 33.177 32.500 0.092 0.000 0.871 50 K HN 0.513 nan 8.250 nan 0.000 0.535 51 G N 0.561 109.365 108.800 0.007 0.000 2.353 51 G HA2 -0.031 4.018 3.960 0.148 0.000 0.424 51 G HA3 -0.031 4.018 3.960 0.148 0.000 0.424 51 G C -1.598 173.249 174.900 -0.089 0.000 1.320 51 G CA -1.116 43.967 45.100 -0.028 0.000 0.995 51 G HN 0.001 nan 8.290 nan 0.000 0.580 52 L N -0.162 120.990 121.223 -0.118 0.000 2.312 52 L HA 0.688 5.116 4.340 0.148 0.000 0.281 52 L C 0.137 176.883 176.870 -0.206 0.000 1.070 52 L CA -1.075 53.656 54.840 -0.182 0.000 0.805 52 L CB 1.562 43.521 42.059 -0.168 0.000 1.174 52 L HN 0.395 nan 8.230 nan 0.000 0.434 53 V N 4.447 124.203 119.914 -0.263 0.000 2.487 53 V HA 0.442 4.650 4.120 0.148 0.000 0.298 53 V C -0.012 175.959 176.094 -0.206 0.000 1.028 53 V CA -0.488 61.603 62.300 -0.347 0.000 0.860 53 V CB 2.014 33.427 31.823 -0.683 0.000 0.991 53 V HN 0.511 nan 8.190 nan 0.000 0.427 54 L N 4.556 125.696 121.223 -0.138 0.000 2.322 54 L HA 0.633 5.061 4.340 0.148 0.000 0.279 54 L C -0.455 176.415 176.870 0.000 0.000 1.036 54 L CA -0.963 53.858 54.840 -0.032 0.000 0.807 54 L CB 1.945 43.984 42.059 -0.032 0.000 1.226 54 L HN 0.318 nan 8.230 nan 0.000 0.433 55 V N 2.202 122.151 119.914 0.058 0.000 2.364 55 V HA 0.273 4.481 4.120 0.148 0.000 0.272 55 V C -0.523 175.628 176.094 0.095 0.000 1.036 55 V CA -0.362 61.966 62.300 0.047 0.000 0.880 55 V CB 0.616 32.449 31.823 0.016 0.000 0.991 55 V HN 0.819 nan 8.190 nan 0.000 0.460 56 D N 2.506 122.940 120.400 0.057 0.000 10.788 56 D HA -0.146 4.582 4.640 0.148 0.000 0.346 56 D C 0.486 176.845 176.300 0.098 0.000 3.133 56 D CA 1.011 55.030 54.000 0.032 0.000 2.671 56 D CB -0.009 40.759 40.800 -0.053 0.000 1.209 56 D HN 0.773 nan 8.370 nan 0.000 0.941 57 S N 0.125 115.820 115.700 -0.008 0.000 2.713 57 S HA 0.701 5.260 4.470 0.148 0.000 0.213 57 S C 0.514 175.109 174.600 -0.008 0.000 1.176 57 S CA 0.652 58.830 58.200 -0.036 0.000 1.256 57 S CB 1.647 64.808 63.200 -0.064 0.000 0.951 57 S HN 0.692 nan 8.310 nan 0.000 0.506 58 S N -2.104 113.572 115.700 -0.040 0.000 2.776 58 S HA 0.431 4.989 4.470 0.148 0.000 0.292 58 S C -0.333 174.278 174.600 0.018 0.000 1.187 58 S CA -0.667 57.511 58.200 -0.036 0.000 0.834 58 S CB -0.052 63.198 63.200 0.083 0.000 1.199 58 S HN 0.664 nan 8.310 nan 0.000 0.514 59 W N 1.916 123.289 121.300 0.122 0.000 2.364 59 W HA -0.006 4.741 4.660 0.144 0.000 0.281 59 W C 0.741 177.350 176.519 0.150 0.000 1.219 59 W CA 1.317 58.767 57.345 0.175 0.000 1.220 59 W CB -0.083 29.528 29.460 0.252 0.000 1.127 59 W HN 0.771 nan 8.180 nan 0.000 0.556 60 D N -4.083 116.513 120.400 0.326 0.000 2.768 60 D HA 0.020 4.748 4.640 0.148 0.000 0.327 60 D C 0.326 176.709 176.300 0.138 0.000 1.302 60 D CA -0.569 53.564 54.000 0.221 0.000 0.897 60 D CB 0.141 41.059 40.800 0.196 0.000 1.420 60 D HN -0.313 nan 8.370 nan 0.000 0.494 61 D N -0.420 120.045 120.400 0.108 0.000 2.144 61 D HA -0.122 4.606 4.640 0.148 0.000 0.200 61 D C 1.564 177.896 176.300 0.052 0.000 0.978 61 D CA 1.055 55.097 54.000 0.069 0.000 0.833 61 D CB 0.187 41.024 40.800 0.061 0.000 0.961 61 D HN 0.448 nan 8.370 nan 0.000 0.470 62 K N 0.881 121.313 120.400 0.053 0.000 2.009 62 K HA -0.128 4.281 4.320 0.148 0.000 0.210 62 K C 2.344 178.969 176.600 0.041 0.000 1.049 62 K CA 0.877 57.185 56.287 0.036 0.000 0.929 62 K CB -0.165 32.349 32.500 0.025 0.000 0.714 62 K HN 0.059 nan 8.250 nan 0.000 0.440 63 L N 0.386 121.652 121.223 0.072 0.000 2.093 63 L HA -0.153 4.276 4.340 0.148 0.000 0.208 63 L C 2.426 179.331 176.870 0.057 0.000 1.085 63 L CA 1.389 56.282 54.840 0.088 0.000 0.755 63 L CB -0.473 41.694 42.059 0.179 0.000 0.904 63 L HN 0.304 nan 8.230 nan 0.000 0.435 64 T N -0.473 114.109 114.554 0.047 0.000 2.746 64 T HA -0.188 4.250 4.350 0.148 0.000 0.267 64 T C 1.907 176.596 174.700 -0.018 0.000 1.039 64 T CA 1.237 63.337 62.100 0.000 0.000 1.142 64 T CB -0.059 68.810 68.868 0.001 0.000 0.866 64 T HN 0.277 nan 8.240 nan 0.000 0.444 65 K N 0.928 121.327 120.400 -0.002 0.000 2.057 65 K HA -0.108 4.301 4.320 0.148 0.000 0.207 65 K C 2.428 179.018 176.600 -0.016 0.000 1.049 65 K CA 1.345 57.626 56.287 -0.010 0.000 0.931 65 K CB -0.107 32.392 32.500 -0.001 0.000 0.714 65 K HN 0.470 nan 8.250 nan 0.000 0.440 66 E N 0.748 120.945 120.200 -0.006 0.000 2.077 66 E HA -0.205 4.233 4.350 0.148 0.000 0.193 66 E C 2.015 178.602 176.600 -0.022 0.000 0.989 66 E CA 0.885 57.281 56.400 -0.008 0.000 0.800 66 E CB -0.102 29.603 29.700 0.008 0.000 0.746 66 E HN 0.119 nan 8.360 nan 0.000 0.452 67 L N 1.265 122.469 121.223 -0.032 0.000 1.994 67 L HA -0.169 4.259 4.340 0.148 0.000 0.208 67 L C 2.081 178.897 176.870 -0.090 0.000 1.071 67 L CA 1.629 56.423 54.840 -0.076 0.000 0.745 67 L CB -0.362 41.611 42.059 -0.143 0.000 0.892 67 L HN 0.090 nan 8.230 nan 0.000 0.431 68 I N -0.333 120.187 120.570 -0.084 0.000 2.163 68 I HA -0.308 3.950 4.170 0.148 0.000 0.243 68 I C 2.583 178.669 176.117 -0.051 0.000 1.085 68 I CA 1.757 63.014 61.300 -0.071 0.000 1.347 68 I CB -0.466 37.498 38.000 -0.059 0.000 1.044 68 I HN 0.475 nan 8.210 nan 0.000 0.408 69 E N 0.938 121.113 120.200 -0.043 0.000 2.085 69 E HA -0.297 4.142 4.350 0.148 0.000 0.194 69 E C 2.327 178.896 176.600 -0.051 0.000 0.994 69 E CA 1.490 57.867 56.400 -0.040 0.000 0.801 69 E CB -0.077 29.604 29.700 -0.032 0.000 0.743 69 E HN 0.335 nan 8.360 nan 0.000 0.453 70 M N 1.068 120.634 119.600 -0.057 0.000 2.099 70 M HA -0.136 4.432 4.480 0.148 0.000 0.262 70 M C 2.384 178.622 176.300 -0.104 0.000 1.067 70 M CA 1.727 56.981 55.300 -0.078 0.000 1.124 70 M CB -0.410 32.152 32.600 -0.064 0.000 1.353 70 M HN 0.222 nan 8.290 nan 0.000 0.410 71 V N -1.603 118.273 119.914 -0.063 0.000 2.453 71 V HA -0.165 4.043 4.120 0.148 0.000 0.247 71 V C 1.866 177.992 176.094 0.052 0.000 1.048 71 V CA 1.802 64.107 62.300 0.009 0.000 1.049 71 V CB -1.284 30.583 31.823 0.073 0.000 0.672 71 V HN 0.472 nan 8.190 nan 0.000 0.457 72 E N 0.741 120.944 120.200 0.004 0.000 2.110 72 E HA -0.231 4.207 4.350 0.148 0.000 0.193 72 E C 2.243 178.829 176.600 -0.025 0.000 0.988 72 E CA 1.577 57.982 56.400 0.009 0.000 0.804 72 E CB -0.179 29.513 29.700 -0.012 0.000 0.745 72 E HN 0.709 nan 8.360 nan 0.000 0.458 73 K N 1.601 121.960 120.400 -0.069 0.000 2.057 73 K HA -0.188 4.220 4.320 0.148 0.000 0.206 73 K C 2.179 178.677 176.600 -0.170 0.000 1.050 73 K CA 1.271 57.501 56.287 -0.096 0.000 0.935 73 K CB 0.042 32.486 32.500 -0.093 0.000 0.715 73 K HN -0.119 nan 8.250 nan 0.000 0.439 74 K N -0.381 119.844 120.400 -0.293 0.000 2.026 74 K HA -0.138 4.270 4.320 0.148 0.000 0.208 74 K C 1.445 177.664 176.600 -0.634 0.000 1.048 74 K CA 1.672 57.617 56.287 -0.569 0.000 0.929 74 K CB -0.069 31.871 32.500 -0.934 0.000 0.713 74 K HN 0.104 nan 8.250 nan 0.000 0.439 75 F N 0.921 120.764 119.950 -0.179 0.000 2.749 75 F HA 0.207 4.822 4.527 0.147 0.000 0.300 75 F C 0.133 175.880 175.800 -0.088 0.000 1.103 75 F CA 0.032 57.944 58.000 -0.146 0.000 1.342 75 F CB 0.141 39.038 39.000 -0.171 0.000 1.098 75 F HN 0.065 nan 8.300 nan 0.000 0.586 76 Q N 0.892 120.716 119.800 0.040 0.000 2.451 76 Q HA -0.238 4.191 4.340 0.148 0.000 0.305 76 Q C -0.592 175.436 176.000 0.045 0.000 1.345 76 Q CA 0.802 56.619 55.803 0.024 0.000 0.854 76 Q CB -1.422 27.320 28.738 0.007 0.000 1.162 76 Q HN 0.452 nan 8.270 nan 0.000 0.440 77 K N 0.070 120.504 120.400 0.057 0.000 2.536 77 K HA 0.492 4.901 4.320 0.148 0.000 0.269 77 K C -0.606 176.002 176.600 0.013 0.000 0.965 77 K CA -1.090 55.217 56.287 0.033 0.000 0.860 77 K CB 1.714 34.231 32.500 0.029 0.000 1.423 77 K HN -0.013 nan 8.250 nan 0.000 0.438 78 R N 1.017 121.515 120.500 -0.003 0.000 2.410 78 R HA 0.244 4.673 4.340 0.148 0.000 0.288 78 R C -0.249 176.032 176.300 -0.032 0.000 1.051 78 R CA -0.672 55.421 56.100 -0.012 0.000 1.021 78 R CB 0.872 31.168 30.300 -0.007 0.000 1.032 78 R HN 0.275 nan 8.270 nan 0.000 0.481 79 V N 3.143 123.033 119.914 -0.040 0.000 2.479 79 V HA -0.034 4.174 4.120 0.148 0.000 0.281 79 V C 1.660 177.725 176.094 -0.049 0.000 1.031 79 V CA 0.653 62.916 62.300 -0.062 0.000 1.038 79 V CB 0.868 32.651 31.823 -0.066 0.000 0.981 79 V HN 0.976 nan 8.190 nan 0.000 0.478 80 T N 0.250 114.768 114.554 -0.059 0.000 3.000 80 T HA 0.247 4.685 4.350 0.148 0.000 0.248 80 T C 0.148 174.842 174.700 -0.010 0.000 1.034 80 T CA 0.025 62.112 62.100 -0.022 0.000 1.060 80 T CB 0.320 69.193 68.868 0.008 0.000 0.983 80 T HN 0.608 nan 8.240 nan 0.000 0.482 81 D N -0.340 120.025 120.400 -0.060 0.000 2.736 81 D HA 0.654 5.382 4.640 0.148 0.000 0.223 81 D C -1.698 174.576 176.300 -0.043 0.000 1.231 81 D CA -0.511 53.491 54.000 0.004 0.000 0.818 81 D CB 2.830 43.636 40.800 0.010 0.000 1.587 81 D HN 0.095 nan 8.370 nan 0.000 0.463 82 V N 1.630 121.576 119.914 0.053 0.000 2.841 82 V HA 0.504 4.712 4.120 0.148 0.000 0.310 82 V C -0.601 175.573 176.094 0.134 0.000 1.090 82 V CA -0.715 61.604 62.300 0.031 0.000 0.930 82 V CB 1.938 33.754 31.823 -0.012 0.000 1.014 82 V HN 0.486 nan 8.190 nan 0.000 0.425 83 I N 5.022 125.649 120.570 0.094 0.000 2.339 83 I HA 0.414 4.673 4.170 0.148 0.000 0.290 83 I C -0.671 175.480 176.117 0.057 0.000 0.994 83 I CA -0.475 60.897 61.300 0.120 0.000 1.191 83 I CB 1.422 39.481 38.000 0.098 0.000 1.343 83 I HN 0.331 nan 8.210 nan 0.000 0.458 84 I N 5.927 126.523 120.570 0.043 0.000 2.315 84 I HA 0.116 4.375 4.170 0.148 0.000 0.291 84 I C 1.457 177.572 176.117 -0.004 0.000 1.006 84 I CA -0.045 61.245 61.300 -0.017 0.000 1.265 84 I CB 1.229 39.199 38.000 -0.050 0.000 1.387 84 I HN 0.652 nan 8.210 nan 0.000 0.475 85 T N 2.368 116.912 114.554 -0.017 0.000 3.057 85 T HA 0.088 4.526 4.350 0.148 0.000 0.254 85 T C 0.540 175.312 174.700 0.121 0.000 1.094 85 T CA 0.559 62.689 62.100 0.050 0.000 1.088 85 T CB -0.006 68.901 68.868 0.064 0.000 0.934 85 T HN 0.752 nan 8.240 nan 0.000 0.497 86 H N -1.647 117.382 119.070 -0.068 0.000 2.917 86 H HA 0.575 5.220 4.556 0.148 0.000 0.299 86 H C -1.222 174.031 175.328 -0.125 0.000 1.418 86 H CA -0.567 55.420 56.048 -0.102 0.000 1.138 86 H CB 1.164 30.853 29.762 -0.122 0.000 1.830 86 H HN 0.041 nan 8.280 nan 0.000 0.514 87 A N 1.616 124.362 122.820 -0.124 0.000 3.105 87 A HA 0.248 4.657 4.320 0.148 0.000 0.272 87 A C -0.432 177.136 177.584 -0.027 0.000 1.466 87 A CA -0.216 51.748 52.037 -0.120 0.000 1.101 87 A CB -1.319 17.691 19.000 0.016 0.000 1.065 87 A HN 0.627 nan 8.150 nan 0.000 0.643 88 H N -2.046 116.873 119.070 -0.251 0.000 2.737 88 H HA 0.517 5.160 4.556 0.146 0.000 0.358 88 H C 1.444 176.634 175.328 -0.229 0.000 1.187 88 H CA -0.668 55.331 56.048 -0.082 0.000 1.221 88 H CB 1.877 31.705 29.762 0.111 0.000 1.799 88 H HN 0.270 nan 8.280 nan 0.000 0.568 89 A N 0.771 123.683 122.820 0.155 0.000 1.940 89 A HA -0.236 4.172 4.320 0.148 0.000 0.219 89 A C 1.702 179.270 177.584 -0.026 0.000 1.176 89 A CA 2.080 54.201 52.037 0.139 0.000 0.631 89 A CB -0.632 18.625 19.000 0.428 0.000 0.814 89 A HN 0.886 nan 8.150 nan 0.000 0.446 90 D N -0.706 119.573 120.400 -0.201 0.000 2.263 90 D HA -0.168 4.560 4.640 0.148 0.000 0.208 90 D C 1.732 177.739 176.300 -0.489 0.000 0.971 90 D CA 1.075 54.642 54.000 -0.722 0.000 0.867 90 D CB -0.298 39.796 40.800 -1.177 0.000 0.929 90 D HN 0.391 nan 8.370 nan 0.000 0.492 91 R N -0.191 120.082 120.500 -0.378 0.000 2.121 91 R HA 0.330 4.759 4.340 0.148 0.000 0.206 91 R C 2.136 178.276 176.300 -0.267 0.000 1.094 91 R CA 0.086 55.990 56.100 -0.327 0.000 1.055 91 R CB -0.288 29.752 30.300 -0.433 0.000 0.964 91 R HN 0.268 nan 8.270 nan 0.000 0.473 92 I N 0.874 121.236 120.570 -0.347 0.000 4.018 92 I HA 0.136 4.394 4.170 0.148 0.000 0.337 92 I C 1.383 177.268 176.117 -0.387 0.000 1.327 92 I CA 0.061 61.130 61.300 -0.385 0.000 1.100 92 I CB 0.262 37.945 38.000 -0.528 0.000 1.025 92 I HN 0.153 nan 8.210 nan 0.000 0.396 93 G N 0.519 109.172 108.800 -0.244 0.000 2.462 93 G HA2 -0.234 3.815 3.960 0.148 0.000 0.220 93 G HA3 -0.234 3.815 3.960 0.148 0.000 0.220 93 G C 1.392 176.324 174.900 0.054 0.000 1.121 93 G CA 0.766 45.856 45.100 -0.017 0.000 0.758 93 G HN 0.514 nan 8.290 nan 0.000 0.559 94 G N -0.053 108.745 108.800 -0.003 0.000 3.284 94 G HA2 0.216 4.265 3.960 0.148 0.000 0.236 94 G HA3 0.216 4.265 3.960 0.148 0.000 0.236 94 G C 1.316 176.218 174.900 0.003 0.000 1.158 94 G CA -0.046 45.064 45.100 0.017 0.000 0.774 94 G HN 0.407 nan 8.290 nan 0.000 0.545 95 I N -0.049 120.517 120.570 -0.006 0.000 2.361 95 I HA -0.117 4.142 4.170 0.148 0.000 0.251 95 I C 2.613 178.742 176.117 0.021 0.000 1.133 95 I CA 1.402 62.699 61.300 -0.006 0.000 1.413 95 I CB 0.082 38.072 38.000 -0.016 0.000 1.073 95 I HN 0.196 nan 8.210 nan 0.000 0.424 96 K N -0.046 120.385 120.400 0.052 0.000 2.032 96 K HA -0.207 4.202 4.320 0.148 0.000 0.209 96 K C 1.925 178.538 176.600 0.022 0.000 1.048 96 K CA 2.194 58.507 56.287 0.044 0.000 0.927 96 K CB -0.215 32.320 32.500 0.059 0.000 0.712 96 K HN 0.302 nan 8.250 nan 0.000 0.441 97 T N 2.183 116.749 114.554 0.020 0.000 2.720 97 T HA -0.141 4.298 4.350 0.148 0.000 0.268 97 T C 1.800 176.496 174.700 -0.006 0.000 1.037 97 T CA 1.583 63.687 62.100 0.006 0.000 1.144 97 T CB -0.189 68.682 68.868 0.004 0.000 0.864 97 T HN 0.176 nan 8.240 nan 0.000 0.444 98 L N 0.460 121.675 121.223 -0.013 0.000 2.012 98 L HA -0.137 4.292 4.340 0.148 0.000 0.210 98 L C 2.695 179.553 176.870 -0.021 0.000 1.073 98 L CA 1.570 56.395 54.840 -0.024 0.000 0.748 98 L CB -0.596 41.442 42.059 -0.035 0.000 0.891 98 L HN 0.222 nan 8.230 nan 0.000 0.431 99 K N 0.389 120.780 120.400 -0.014 0.000 2.097 99 K HA -0.188 4.220 4.320 0.148 0.000 0.205 99 K C 1.823 178.418 176.600 -0.008 0.000 1.050 99 K CA 1.622 57.901 56.287 -0.013 0.000 0.938 99 K CB -0.125 32.372 32.500 -0.005 0.000 0.718 99 K HN 0.504 nan 8.250 nan 0.000 0.442 100 E N 0.697 120.895 120.200 -0.003 0.000 2.502 100 E HA -0.089 4.350 4.350 0.148 0.000 0.194 100 E C 1.222 177.820 176.600 -0.004 0.000 1.062 100 E CA 0.360 56.759 56.400 -0.001 0.000 0.867 100 E CB 0.189 29.891 29.700 0.003 0.000 0.888 100 E HN 0.165 nan 8.360 nan 0.000 0.510 101 R N -0.263 120.232 120.500 -0.009 0.000 2.437 101 R HA 0.170 4.598 4.340 0.148 0.000 0.257 101 R C 0.787 177.081 176.300 -0.011 0.000 0.927 101 R CA 0.356 56.450 56.100 -0.010 0.000 1.078 101 R CB 1.019 31.311 30.300 -0.014 0.000 1.161 101 R HN 0.284 nan 8.270 nan 0.000 0.529 102 G N 2.114 110.906 108.800 -0.012 0.000 2.198 102 G HA2 -0.276 3.772 3.960 0.148 0.000 0.260 102 G HA3 -0.276 3.772 3.960 0.148 0.000 0.260 102 G C 0.081 174.972 174.900 -0.016 0.000 1.025 102 G CA 0.036 45.129 45.100 -0.012 0.000 0.769 102 G HN 0.249 nan 8.290 nan 0.000 0.507 103 I N 0.595 121.151 120.570 -0.024 0.000 2.325 103 I HA 0.221 4.479 4.170 0.148 0.000 0.291 103 I C 0.828 176.912 176.117 -0.054 0.000 1.019 103 I CA -0.468 60.813 61.300 -0.031 0.000 1.302 103 I CB 0.912 38.891 38.000 -0.035 0.000 1.401 103 I HN 0.006 nan 8.210 nan 0.000 0.485 104 K N 5.521 125.882 120.400 -0.064 0.000 2.368 104 K HA 0.468 4.876 4.320 0.148 0.000 0.282 104 K C -0.120 176.329 176.600 -0.253 0.000 1.035 104 K CA -0.283 55.899 56.287 -0.175 0.000 0.973 104 K CB 0.859 33.248 32.500 -0.186 0.000 0.957 104 K HN 0.689 nan 8.250 nan 0.000 0.474 105 A N 4.671 127.321 122.820 -0.283 0.000 2.399 105 A HA 0.232 4.641 4.320 0.148 0.000 0.327 105 A C -0.856 176.597 177.584 -0.220 0.000 1.367 105 A CA -0.821 51.109 52.037 -0.178 0.000 0.842 105 A CB 0.154 19.097 19.000 -0.095 0.000 1.142 105 A HN 0.672 nan 8.150 nan 0.000 0.495 106 H N 1.476 120.562 119.070 0.026 0.000 2.511 106 H HA 0.625 5.269 4.556 0.147 0.000 0.346 106 H C 0.380 175.722 175.328 0.023 0.000 1.128 106 H CA 0.802 56.875 56.048 0.042 0.000 1.342 106 H CB 1.644 31.456 29.762 0.083 0.000 1.470 106 H HN 0.825 nan 8.280 nan 0.000 0.546 107 S N 0.588 116.366 115.700 0.130 0.000 2.615 107 S HA 0.219 4.778 4.470 0.148 0.000 0.268 107 S C -0.207 174.420 174.600 0.044 0.000 1.146 107 S CA -0.852 57.388 58.200 0.065 0.000 0.818 107 S CB 1.074 64.284 63.200 0.017 0.000 1.111 107 S HN 0.698 nan 8.310 nan 0.000 0.465 108 T N -0.640 113.917 114.554 0.004 0.000 2.813 108 T HA 0.604 5.042 4.350 0.148 0.000 0.297 108 T C 1.722 176.393 174.700 -0.048 0.000 1.036 108 T CA -0.145 61.931 62.100 -0.039 0.000 1.044 108 T CB 0.359 69.155 68.868 -0.121 0.000 0.993 108 T HN 1.538 nan 8.240 nan 0.000 0.535 109 A N 0.881 123.666 122.820 -0.059 0.000 1.940 109 A HA -0.002 4.407 4.320 0.148 0.000 0.219 109 A C 2.151 179.693 177.584 -0.070 0.000 1.176 109 A CA 1.541 53.547 52.037 -0.053 0.000 0.631 109 A CB -0.977 17.993 19.000 -0.050 0.000 0.814 109 A HN 0.821 nan 8.150 nan 0.000 0.446 110 L N -0.405 120.748 121.223 -0.118 0.000 2.056 110 L HA -0.084 4.345 4.340 0.148 0.000 0.207 110 L C 2.431 179.250 176.870 -0.084 0.000 1.078 110 L CA 2.724 57.489 54.840 -0.124 0.000 0.749 110 L CB -1.063 40.865 42.059 -0.217 0.000 0.901 110 L HN 0.344 nan 8.230 nan 0.000 0.433 111 T N -0.140 114.364 114.554 -0.083 0.000 2.788 111 T HA -0.155 4.284 4.350 0.148 0.000 0.268 111 T C 1.889 176.578 174.700 -0.019 0.000 1.044 111 T CA 1.282 63.355 62.100 -0.044 0.000 1.139 111 T CB -0.445 68.402 68.868 -0.036 0.000 0.867 111 T HN 0.531 nan 8.240 nan 0.000 0.454 112 A N 1.336 124.144 122.820 -0.019 0.000 1.898 112 A HA -0.120 4.289 4.320 0.148 0.000 0.216 112 A C 2.214 179.804 177.584 0.010 0.000 1.181 112 A CA 1.844 53.880 52.037 -0.002 0.000 0.620 112 A CB -0.580 18.416 19.000 -0.006 0.000 0.819 112 A HN 0.632 nan 8.150 nan 0.000 0.442 113 E N 0.014 120.212 120.200 -0.003 0.000 2.077 113 E HA -0.177 4.262 4.350 0.148 0.000 0.193 113 E C 1.883 178.497 176.600 0.023 0.000 0.989 113 E CA 1.267 57.669 56.400 0.004 0.000 0.800 113 E CB -0.222 29.471 29.700 -0.013 0.000 0.746 113 E HN 0.628 nan 8.360 nan 0.000 0.452 114 L N 0.325 121.562 121.223 0.024 0.000 2.156 114 L HA -0.056 4.372 4.340 0.148 0.000 0.208 114 L C 2.723 179.658 176.870 0.107 0.000 1.095 114 L CA 0.683 55.555 54.840 0.054 0.000 0.770 114 L CB -0.482 41.599 42.059 0.036 0.000 0.914 114 L HN 0.212 nan 8.230 nan 0.000 0.439 115 A N 0.703 123.588 122.820 0.108 0.000 1.883 115 A HA -0.294 4.115 4.320 0.148 0.000 0.217 115 A C 2.398 180.095 177.584 0.188 0.000 1.186 115 A CA 2.263 54.418 52.037 0.197 0.000 0.624 115 A CB -0.484 18.587 19.000 0.118 0.000 0.822 115 A HN 0.340 nan 8.150 nan 0.000 0.444 116 K N -0.392 120.068 120.400 0.101 0.000 2.057 116 K HA -0.193 4.216 4.320 0.148 0.000 0.207 116 K C 1.965 178.594 176.600 0.047 0.000 1.049 116 K CA 1.825 58.150 56.287 0.064 0.000 0.931 116 K CB -0.132 32.392 32.500 0.039 0.000 0.714 116 K HN 0.331 nan 8.250 nan 0.000 0.440 117 K N 0.647 121.079 120.400 0.054 0.000 2.097 117 K HA -0.059 4.350 4.320 0.148 0.000 0.206 117 K C 1.371 177.993 176.600 0.037 0.000 1.049 117 K CA 1.441 57.753 56.287 0.042 0.000 0.933 117 K CB -0.018 32.510 32.500 0.047 0.000 0.717 117 K HN 0.184 nan 8.250 nan 0.000 0.442 118 N N -0.287 118.459 118.700 0.078 0.000 2.449 118 N HA 0.061 4.889 4.740 0.148 0.000 0.191 118 N C 0.455 175.832 175.510 -0.221 0.000 1.161 118 N CA 0.936 54.012 53.050 0.044 0.000 0.863 118 N CB 0.837 39.485 38.487 0.268 0.000 0.980 118 N HN 0.340 nan 8.380 nan 0.000 0.458 119 G N -0.370 108.331 108.800 -0.166 0.000 2.136 119 G HA2 -0.285 3.764 3.960 0.148 0.000 0.242 119 G HA3 -0.285 3.764 3.960 0.148 0.000 0.242 119 G C -0.465 174.251 174.900 -0.306 0.000 0.989 119 G CA -0.116 44.843 45.100 -0.235 0.000 0.682 119 G HN 0.319 nan 8.290 nan 0.000 0.522 120 Y N 0.576 120.897 120.300 0.035 0.000 2.403 120 Y HA 0.581 5.220 4.550 0.148 0.000 0.323 120 Y C 1.108 177.019 175.900 0.018 0.000 1.226 120 Y CA -0.995 57.123 58.100 0.030 0.000 1.235 120 Y CB 0.676 39.155 38.460 0.031 0.000 1.248 120 Y HN 0.233 nan 8.280 nan 0.000 0.489 121 E N 0.673 120.991 120.200 0.197 0.000 2.422 121 E HA 0.000 4.439 4.350 0.148 0.000 0.260 121 E C -0.719 175.934 176.600 0.089 0.000 1.108 121 E CA -0.242 56.221 56.400 0.104 0.000 0.943 121 E CB 0.508 30.252 29.700 0.072 0.000 0.961 121 E HN 0.503 nan 8.360 nan 0.000 0.443 122 E N 2.501 122.730 120.200 0.048 0.000 2.200 122 E HA 0.173 4.612 4.350 0.148 0.000 0.283 122 E C -2.162 174.442 176.600 0.006 0.000 1.015 122 E CA -2.294 54.126 56.400 0.032 0.000 0.819 122 E CB 0.853 30.566 29.700 0.022 0.000 1.081 122 E HN 0.202 nan 8.360 nan 0.000 0.397 123 P HA 0.048 nan 4.420 nan 0.000 0.289 123 P C 0.594 177.877 177.300 -0.027 0.000 1.299 123 P CA -0.187 62.895 63.100 -0.029 0.000 0.766 123 P CB 0.951 32.634 31.700 -0.029 0.000 1.226 124 L N -1.330 119.867 121.223 -0.044 0.000 2.156 124 L HA 0.067 4.495 4.340 0.148 0.000 0.208 124 L C 1.788 178.657 176.870 -0.002 0.000 1.095 124 L CA 1.370 56.190 54.840 -0.033 0.000 0.770 124 L CB -1.194 40.830 42.059 -0.059 0.000 0.914 124 L HN 0.719 nan 8.230 nan 0.000 0.439 125 G N 0.601 109.405 108.800 0.008 0.000 2.179 125 G HA2 -0.304 3.745 3.960 0.148 0.000 0.257 125 G HA3 -0.304 3.745 3.960 0.148 0.000 0.257 125 G C 0.507 175.421 174.900 0.023 0.000 1.010 125 G CA 0.644 45.748 45.100 0.008 0.000 0.736 125 G HN 0.575 nan 8.290 nan 0.000 0.513 126 D N -0.499 119.935 120.400 0.057 0.000 2.333 126 D HA 0.063 4.792 4.640 0.148 0.000 0.208 126 D C 1.360 177.706 176.300 0.077 0.000 0.984 126 D CA 0.111 54.158 54.000 0.079 0.000 0.873 126 D CB -0.053 40.829 40.800 0.136 0.000 0.935 126 D HN 0.511 nan 8.370 nan 0.000 0.521 127 L N 0.981 122.250 121.223 0.076 0.000 2.350 127 L HA 0.266 4.694 4.340 0.148 0.000 0.275 127 L C 0.875 177.769 176.870 0.039 0.000 1.099 127 L CA -0.508 54.373 54.840 0.069 0.000 0.808 127 L CB 1.104 43.214 42.059 0.084 0.000 1.149 127 L HN -0.112 nan 8.230 nan 0.000 0.442 128 Q N 0.808 120.639 119.800 0.051 0.000 2.448 128 Q HA 0.292 4.720 4.340 0.148 0.000 0.192 128 Q C 0.910 176.961 176.000 0.083 0.000 1.001 128 Q CA -0.763 55.066 55.803 0.044 0.000 1.018 128 Q CB 0.649 29.414 28.738 0.046 0.000 1.290 128 Q HN 0.572 nan 8.270 nan 0.000 0.517 129 T N -0.166 114.452 114.554 0.107 0.000 2.746 129 T HA -0.025 4.413 4.350 0.148 0.000 0.267 129 T C 0.459 175.328 174.700 0.282 0.000 1.039 129 T CA 0.866 63.084 62.100 0.196 0.000 1.142 129 T CB 0.129 69.117 68.868 0.200 0.000 0.866 129 T HN 0.194 nan 8.240 nan 0.000 0.444 130 V N 1.765 121.809 119.914 0.215 0.000 2.444 130 V HA 0.463 4.671 4.120 0.148 0.000 0.294 130 V C -0.476 175.695 176.094 0.128 0.000 1.022 130 V CA -0.679 61.744 62.300 0.205 0.000 0.850 130 V CB 1.841 33.738 31.823 0.125 0.000 0.992 130 V HN 0.164 nan 8.190 nan 0.000 0.426 131 T N 4.294 118.926 114.554 0.130 0.000 2.881 131 T HA 0.440 4.878 4.350 0.148 0.000 0.290 131 T C -0.470 174.274 174.700 0.073 0.000 1.000 131 T CA -0.603 61.546 62.100 0.083 0.000 0.978 131 T CB 1.172 70.085 68.868 0.074 0.000 0.997 131 T HN 0.692 nan 8.240 nan 0.000 0.443 132 N N 2.468 121.187 118.700 0.032 0.000 2.419 132 N HA 0.643 5.472 4.740 0.148 0.000 0.277 132 N C -0.950 174.523 175.510 -0.061 0.000 1.006 132 N CA -0.596 52.459 53.050 0.008 0.000 0.923 132 N CB 1.268 39.754 38.487 -0.002 0.000 1.140 132 N HN 0.375 nan 8.380 nan 0.000 0.488 133 L N 1.230 122.392 121.223 -0.101 0.000 2.319 133 L HA 0.602 5.031 4.340 0.148 0.000 0.267 133 L C -0.206 176.453 176.870 -0.352 0.000 1.011 133 L CA -0.885 53.776 54.840 -0.297 0.000 0.818 133 L CB 1.887 43.739 42.059 -0.345 0.000 1.316 133 L HN 0.403 nan 8.230 nan 0.000 0.432 134 K N 1.359 121.394 120.400 -0.607 0.000 2.535 134 K HA 0.571 4.980 4.320 0.148 0.000 0.250 134 K C -2.004 174.232 176.600 -0.606 0.000 0.948 134 K CA -0.447 55.594 56.287 -0.411 0.000 0.796 134 K CB 1.555 33.934 32.500 -0.201 0.000 1.216 134 K HN 0.346 nan 8.250 nan 0.000 0.432 135 F N 3.060 122.998 119.950 -0.021 0.000 2.500 135 F HA 0.379 4.995 4.527 0.147 0.000 0.349 135 F C 0.958 176.753 175.800 -0.009 0.000 1.127 135 F CA 0.113 58.104 58.000 -0.014 0.000 0.998 135 F CB 1.654 40.644 39.000 -0.018 0.000 1.237 135 F HN 0.902 nan 8.300 nan 0.000 0.439 136 G N 3.151 112.021 108.800 0.116 0.000 2.591 136 G HA2 -0.380 3.669 3.960 0.148 0.000 0.298 136 G HA3 -0.380 3.669 3.960 0.148 0.000 0.298 136 G C 0.890 175.817 174.900 0.044 0.000 1.195 136 G CA 0.494 45.636 45.100 0.071 0.000 0.989 136 G HN 0.524 nan 8.290 nan 0.000 0.551 137 N N 0.409 119.138 118.700 0.049 0.000 2.336 137 N HA 0.180 5.009 4.740 0.148 0.000 0.189 137 N C 0.883 176.416 175.510 0.039 0.000 1.113 137 N CA 0.654 53.722 53.050 0.032 0.000 0.858 137 N CB 0.159 38.666 38.487 0.033 0.000 0.970 137 N HN 0.502 nan 8.380 nan 0.000 0.471 138 M N 1.503 121.153 119.600 0.082 0.000 2.105 138 M HA 0.170 4.739 4.480 0.148 0.000 0.350 138 M C -0.539 175.815 176.300 0.090 0.000 1.308 138 M CA -0.193 55.173 55.300 0.111 0.000 1.108 138 M CB 0.393 33.091 32.600 0.163 0.000 1.622 138 M HN -0.227 nan 8.290 nan 0.000 0.468 139 K N 3.742 124.153 120.400 0.018 0.000 2.205 139 K HA 0.622 5.031 4.320 0.148 0.000 0.279 139 K C -1.251 175.370 176.600 0.034 0.000 1.027 139 K CA -0.618 55.665 56.287 -0.007 0.000 0.932 139 K CB 1.214 33.681 32.500 -0.055 0.000 1.032 139 K HN 0.531 nan 8.250 nan 0.000 0.466 140 V N 2.426 122.380 119.914 0.067 0.000 2.623 140 V HA 0.217 4.426 4.120 0.148 0.000 0.304 140 V C -0.650 175.518 176.094 0.123 0.000 1.054 140 V CA -0.867 61.505 62.300 0.119 0.000 0.882 140 V CB 1.692 33.652 31.823 0.228 0.000 1.002 140 V HN 0.793 nan 8.190 nan 0.000 0.424 141 E N 2.902 123.216 120.200 0.190 0.000 2.171 141 E HA 0.632 5.071 4.350 0.148 0.000 0.271 141 E C -0.472 176.282 176.600 0.257 0.000 0.916 141 E CA -0.450 56.090 56.400 0.234 0.000 0.774 141 E CB 1.813 31.721 29.700 0.347 0.000 1.128 141 E HN 0.829 nan 8.360 nan 0.000 0.403 142 T N 1.444 116.133 114.554 0.224 0.000 2.859 142 T HA 0.556 4.995 4.350 0.148 0.000 0.281 142 T C -0.761 174.149 174.700 0.349 0.000 1.005 142 T CA -0.748 61.502 62.100 0.250 0.000 1.025 142 T CB 0.843 69.818 68.868 0.178 0.000 0.977 142 T HN 0.349 nan 8.240 nan 0.000 0.458 143 F N 3.608 123.658 119.950 0.168 0.000 2.562 143 F HA 0.500 5.114 4.527 0.145 0.000 0.319 143 F C -1.792 174.103 175.800 0.159 0.000 1.154 143 F CA -2.287 55.804 58.000 0.152 0.000 0.931 143 F CB 1.537 40.643 39.000 0.177 0.000 1.198 143 F HN 0.781 nan 8.300 nan 0.000 0.444 144 Y N 9.664 129.771 120.300 -0.322 0.000 2.477 144 Y HA 0.457 5.097 4.550 0.150 0.000 0.349 144 Y C -1.939 173.393 175.900 -0.948 0.000 0.977 144 Y CA -2.782 55.036 58.100 -0.471 0.000 1.214 144 Y CB 1.035 39.360 38.460 -0.226 0.000 1.124 144 Y HN 0.441 nan 8.280 nan 0.000 0.521 145 P HA 0.265 nan 4.420 nan 0.000 0.251 145 P C 0.133 176.867 177.300 -0.944 0.000 1.223 145 P CA 1.067 63.398 63.100 -1.281 0.000 0.796 145 P CB 0.651 31.895 31.700 -0.760 0.000 1.068 146 G N 0.237 108.142 108.800 -1.493 0.000 2.408 146 G HA2 -0.090 3.958 3.960 0.148 0.000 0.682 146 G HA3 -0.090 3.958 3.960 0.148 0.000 0.682 146 G C -1.317 173.202 174.900 -0.634 0.000 1.303 146 G CA -1.012 43.506 45.100 -0.970 0.000 0.966 146 G HN 0.068 nan 8.290 nan 0.000 0.560 147 K N 0.030 120.230 120.400 -0.334 0.000 2.295 147 K HA 0.558 4.967 4.320 0.148 0.000 0.270 147 K C 1.024 177.484 176.600 -0.233 0.000 1.011 147 K CA 0.457 56.567 56.287 -0.295 0.000 0.953 147 K CB 1.333 33.507 32.500 -0.543 0.000 0.956 147 K HN 1.145 nan 8.250 nan 0.000 0.477 148 G N 0.218 108.836 108.800 -0.304 0.000 3.504 148 G HA2 -0.132 3.917 3.960 0.148 0.000 0.157 148 G HA3 -0.132 3.917 3.960 0.148 0.000 0.157 148 G C 0.621 174.967 174.900 -0.925 0.000 1.245 148 G CA -0.068 44.651 45.100 -0.633 0.000 1.410 148 G HN 0.738 nan 8.290 nan 0.000 0.731 149 H N 1.309 119.381 119.070 -1.663 0.000 2.353 149 H HA 0.083 4.727 4.556 0.148 0.000 0.298 149 H C 1.350 176.384 175.328 -0.490 0.000 1.103 149 H CA 2.770 58.105 56.048 -1.187 0.000 1.293 149 H CB -0.130 29.081 29.762 -0.920 0.000 1.372 149 H HN 0.598 nan 8.280 nan 0.000 0.501 150 T N -3.591 110.629 114.554 -0.557 0.000 2.804 150 T HA 0.184 4.623 4.350 0.148 0.000 0.290 150 T C 0.949 175.572 174.700 -0.128 0.000 1.099 150 T CA -0.415 61.492 62.100 -0.322 0.000 1.011 150 T CB 1.565 70.181 68.868 -0.420 0.000 1.291 150 T HN 0.306 nan 8.240 nan 0.000 0.523 151 E N 0.255 120.439 120.200 -0.026 0.000 2.153 151 E HA -0.174 4.265 4.350 0.148 0.000 0.194 151 E C 0.992 177.540 176.600 -0.086 0.000 0.988 151 E CA 1.688 57.979 56.400 -0.182 0.000 0.811 151 E CB 0.020 29.652 29.700 -0.112 0.000 0.746 151 E HN 0.734 nan 8.360 nan 0.000 0.466 152 D N -0.252 120.109 120.400 -0.064 0.000 2.407 152 D HA -0.090 4.639 4.640 0.148 0.000 0.208 152 D C -0.047 176.289 176.300 0.060 0.000 1.083 152 D CA -0.327 53.638 54.000 -0.059 0.000 0.844 152 D CB -0.847 39.898 40.800 -0.092 0.000 0.967 152 D HN 0.216 nan 8.370 nan 0.000 0.506 153 N N 1.860 120.571 118.700 0.018 0.000 2.357 153 N HA 0.023 4.852 4.740 0.148 0.000 0.257 153 N C 0.503 176.062 175.510 0.082 0.000 1.250 153 N CA 0.051 53.103 53.050 0.002 0.000 0.862 153 N CB 0.758 39.139 38.487 -0.176 0.000 1.066 153 N HN 0.319 nan 8.380 nan 0.000 0.468 154 I N -1.699 118.924 120.570 0.087 0.000 3.023 154 I HA 0.698 4.957 4.170 0.148 0.000 0.312 154 I C -0.097 176.061 176.117 0.069 0.000 1.056 154 I CA -1.368 59.982 61.300 0.085 0.000 1.033 154 I CB 1.840 39.915 38.000 0.125 0.000 1.233 154 I HN 0.413 nan 8.210 nan 0.000 0.462 155 V N 1.304 121.282 119.914 0.106 0.000 3.046 155 V HA 0.824 5.033 4.120 0.148 0.000 0.316 155 V C -0.597 175.618 176.094 0.202 0.000 1.104 155 V CA -0.702 61.689 62.300 0.150 0.000 1.006 155 V CB 1.706 33.645 31.823 0.193 0.000 1.058 155 V HN 0.668 nan 8.190 nan 0.000 0.440 156 V N 2.110 122.124 119.914 0.166 0.000 2.656 156 V HA 0.541 4.749 4.120 0.148 0.000 0.307 156 V C -0.997 175.213 176.094 0.194 0.000 1.051 156 V CA -0.336 62.072 62.300 0.179 0.000 0.893 156 V CB 1.895 33.790 31.823 0.119 0.000 0.999 156 V HN 1.088 nan 8.190 nan 0.000 0.426 157 W N 5.967 127.230 121.300 -0.062 0.000 2.785 157 W HA 0.665 5.411 4.660 0.144 0.000 0.333 157 W C -2.061 174.425 176.519 -0.055 0.000 1.062 157 W CA -0.990 56.249 57.345 -0.177 0.000 1.233 157 W CB 1.947 31.201 29.460 -0.343 0.000 1.413 157 W HN 0.448 nan 8.180 nan 0.000 0.489 158 L N 8.393 129.286 121.223 -0.549 0.000 2.297 158 L HA 0.250 4.678 4.340 0.148 0.000 0.277 158 L C -1.226 175.067 176.870 -0.962 0.000 1.040 158 L CA -1.690 52.848 54.840 -0.503 0.000 0.867 158 L CB 1.382 43.319 42.059 -0.204 0.000 1.244 158 L HN 0.236 nan 8.230 nan 0.000 0.433 159 P HA -0.134 nan 4.420 nan 0.000 0.226 159 P C 0.911 177.964 177.300 -0.413 0.000 1.153 159 P CA 0.997 63.802 63.100 -0.491 0.000 0.777 159 P CB 0.475 32.172 31.700 -0.004 0.000 0.794 160 Q N -1.559 117.913 119.800 -0.547 0.000 2.311 160 Q HA -0.077 4.351 4.340 0.148 0.000 0.203 160 Q C 0.810 176.296 176.000 -0.856 0.000 0.954 160 Q CA 1.149 56.503 55.803 -0.748 0.000 0.885 160 Q CB -0.163 27.938 28.738 -1.061 0.000 0.963 160 Q HN 0.413 nan 8.270 nan 0.000 0.471 161 Y N -1.083 119.041 120.300 -0.293 0.000 2.563 161 Y HA 0.268 4.905 4.550 0.146 0.000 0.250 161 Y C -0.309 175.375 175.900 -0.360 0.000 1.126 161 Y CA -0.904 57.037 58.100 -0.266 0.000 1.231 161 Y CB -0.013 38.310 38.460 -0.228 0.000 1.288 161 Y HN 0.003 nan 8.280 nan 0.000 0.537 162 N N 1.479 119.855 118.700 -0.540 0.000 2.705 162 N HA -0.210 4.619 4.740 0.148 0.000 0.255 162 N C -0.905 174.258 175.510 -0.579 0.000 1.008 162 N CA 0.347 52.914 53.050 -0.806 0.000 0.742 162 N CB -1.068 37.358 38.487 -0.100 0.000 0.906 162 N HN 0.306 nan 8.380 nan 0.000 0.541 163 I N 1.260 121.429 120.570 -0.668 0.000 2.354 163 I HA 0.318 4.577 4.170 0.148 0.000 0.292 163 I C -0.180 175.827 176.117 -0.184 0.000 0.989 163 I CA -0.774 60.360 61.300 -0.276 0.000 1.188 163 I CB 1.510 39.411 38.000 -0.164 0.000 1.342 163 I HN 0.024 nan 8.210 nan 0.000 0.457 164 L N 8.251 129.521 121.223 0.078 0.000 2.322 164 L HA 0.550 4.979 4.340 0.148 0.000 0.281 164 L C -0.740 176.174 176.870 0.074 0.000 1.014 164 L CA -0.400 54.541 54.840 0.170 0.000 0.815 164 L CB 1.752 43.930 42.059 0.198 0.000 1.247 164 L HN 0.286 nan 8.230 nan 0.000 0.421 165 V N 5.652 125.604 119.914 0.062 0.000 2.328 165 V HA 0.415 4.623 4.120 0.148 0.000 0.278 165 V C 1.030 177.156 176.094 0.052 0.000 1.021 165 V CA 0.130 62.450 62.300 0.033 0.000 0.838 165 V CB 0.801 32.633 31.823 0.015 0.000 0.999 165 V HN 0.957 nan 8.190 nan 0.000 0.447 166 G N 2.854 111.682 108.800 0.047 0.000 2.603 166 G HA2 0.413 4.461 3.960 0.148 0.000 0.214 166 G HA3 0.413 4.461 3.960 0.148 0.000 0.214 166 G C 0.942 175.865 174.900 0.039 0.000 1.140 166 G CA 0.640 45.780 45.100 0.065 0.000 0.800 166 G HN 1.258 nan 8.290 nan 0.000 0.533 167 G N 0.745 109.544 108.800 -0.001 0.000 2.591 167 G HA2 -0.341 3.708 3.960 0.148 0.000 0.278 167 G HA3 -0.341 3.708 3.960 0.148 0.000 0.278 167 G C 0.458 175.340 174.900 -0.029 0.000 1.293 167 G CA 0.534 45.617 45.100 -0.027 0.000 0.930 167 G HN 0.244 nan 8.290 nan 0.000 0.562 168 D N -0.222 120.132 120.400 -0.076 0.000 2.371 168 D HA 0.134 4.862 4.640 0.148 0.000 0.221 168 D C 2.340 178.577 176.300 -0.105 0.000 0.986 168 D CA 0.569 54.455 54.000 -0.190 0.000 0.899 168 D CB 0.061 40.408 40.800 -0.755 0.000 0.902 168 D HN 0.343 nan 8.370 nan 0.000 0.530 169 L N 0.034 121.223 121.223 -0.056 0.000 2.191 169 L HA -0.015 4.413 4.340 0.148 0.000 0.212 169 L C 0.114 177.227 176.870 0.405 0.000 1.103 169 L CA 1.053 55.946 54.840 0.088 0.000 0.769 169 L CB 0.308 42.357 42.059 -0.016 0.000 0.908 169 L HN -0.187 nan 8.230 nan 0.000 0.438 170 V N 1.222 121.279 119.914 0.238 0.000 2.409 170 V HA 0.368 4.577 4.120 0.148 0.000 0.291 170 V C -0.286 175.920 176.094 0.185 0.000 1.020 170 V CA -1.078 61.349 62.300 0.210 0.000 0.848 170 V CB 1.467 33.379 31.823 0.148 0.000 0.990 170 V HN -0.046 nan 8.190 nan 0.000 0.430 171 K N 2.609 123.115 120.400 0.178 0.000 2.118 171 K HA 0.498 4.907 4.320 0.148 0.000 0.267 171 K C 0.493 177.222 176.600 0.214 0.000 0.991 171 K CA -0.228 56.167 56.287 0.180 0.000 0.916 171 K CB 1.691 34.264 32.500 0.122 0.000 1.041 171 K HN 0.828 nan 8.250 nan 0.000 0.455 172 S N 0.325 116.136 115.700 0.186 0.000 2.608 172 S HA 0.055 4.613 4.470 0.148 0.000 0.261 172 S C 1.110 175.778 174.600 0.113 0.000 1.314 172 S CA -0.148 58.133 58.200 0.136 0.000 0.992 172 S CB 0.550 63.811 63.200 0.101 0.000 0.935 172 S HN 0.493 nan 8.310 nan 0.000 0.564 173 T N 1.382 115.907 114.554 -0.050 0.000 2.803 173 T HA -0.106 4.333 4.350 0.148 0.000 0.269 173 T C 1.909 176.424 174.700 -0.309 0.000 1.052 173 T CA 1.802 63.703 62.100 -0.332 0.000 1.136 173 T CB -0.561 68.189 68.868 -0.197 0.000 0.864 173 T HN 0.705 nan 8.240 nan 0.000 0.467 174 S N 0.398 116.050 115.700 -0.079 0.000 2.522 174 S HA 0.364 4.922 4.470 0.148 0.000 0.227 174 S C 0.926 175.562 174.600 0.059 0.000 0.986 174 S CA 0.065 58.255 58.200 -0.018 0.000 0.929 174 S CB -0.300 62.905 63.200 0.009 0.000 0.769 174 S HN 0.523 nan 8.310 nan 0.000 0.529 175 A N 1.388 124.290 122.820 0.138 0.000 2.450 175 A HA 0.447 4.856 4.320 0.148 0.000 0.255 175 A C 0.769 178.483 177.584 0.217 0.000 1.096 175 A CA -0.300 51.836 52.037 0.165 0.000 0.778 175 A CB 0.317 19.421 19.000 0.175 0.000 1.031 175 A HN 0.347 nan 8.150 nan 0.000 0.494 176 K N 1.137 121.603 120.400 0.110 0.000 2.402 176 K HA 0.184 4.592 4.320 0.148 0.000 0.204 176 K C -0.584 176.023 176.600 0.012 0.000 1.056 176 K CA 0.131 56.462 56.287 0.073 0.000 1.069 176 K CB 0.715 33.248 32.500 0.055 0.000 0.888 176 K HN 0.751 nan 8.250 nan 0.000 0.546 177 D N 0.244 120.651 120.400 0.011 0.000 2.819 177 D HA 0.251 4.980 4.640 0.148 0.000 0.232 177 D C 0.648 176.946 176.300 -0.003 0.000 1.160 177 D CA -0.442 53.556 54.000 -0.002 0.000 0.858 177 D CB 2.028 42.840 40.800 0.020 0.000 1.610 177 D HN -0.180 nan 8.370 nan 0.000 0.481 178 L N 1.976 123.189 121.223 -0.016 0.000 2.418 178 L HA 0.241 4.670 4.340 0.148 0.000 0.218 178 L C 1.570 178.562 176.870 0.203 0.000 1.125 178 L CA 0.775 55.624 54.840 0.015 0.000 0.835 178 L CB -0.560 41.441 42.059 -0.097 0.000 0.953 178 L HN 0.739 nan 8.230 nan 0.000 0.454 179 G N 0.479 109.363 108.800 0.139 0.000 2.568 179 G HA2 -0.285 3.764 3.960 0.148 0.000 0.222 179 G HA3 -0.285 3.764 3.960 0.148 0.000 0.222 179 G C -0.257 174.744 174.900 0.168 0.000 1.321 179 G CA -0.344 44.847 45.100 0.153 0.000 0.893 179 G HN 0.217 nan 8.290 nan 0.000 0.569 180 N N 0.671 119.475 118.700 0.173 0.000 2.438 180 N HA 0.239 5.068 4.740 0.148 0.000 0.267 180 N C 1.359 176.955 175.510 0.143 0.000 1.222 180 N CA 0.732 53.857 53.050 0.124 0.000 0.930 180 N CB 1.034 39.573 38.487 0.086 0.000 1.083 180 N HN 1.462 nan 8.380 nan 0.000 0.476 181 V N 1.625 121.601 119.914 0.103 0.000 3.319 181 V HA 0.363 4.571 4.120 0.148 0.000 0.317 181 V C 1.761 177.862 176.094 0.012 0.000 1.411 181 V CA 0.331 62.688 62.300 0.096 0.000 1.112 181 V CB -0.351 31.555 31.823 0.139 0.000 1.031 181 V HN 0.525 nan 8.190 nan 0.000 0.448 182 A N 0.973 123.792 122.820 -0.001 0.000 1.908 182 A HA -0.176 4.233 4.320 0.148 0.000 0.218 182 A C 1.606 179.148 177.584 -0.071 0.000 1.181 182 A CA 2.311 54.330 52.037 -0.030 0.000 0.627 182 A CB -0.407 18.584 19.000 -0.015 0.000 0.818 182 A HN 0.581 nan 8.150 nan 0.000 0.445 183 D N -0.852 119.508 120.400 -0.067 0.000 2.501 183 D HA 0.466 5.195 4.640 0.148 0.000 0.226 183 D C 0.269 176.466 176.300 -0.172 0.000 1.198 183 D CA 0.518 54.456 54.000 -0.104 0.000 0.830 183 D CB 0.260 41.062 40.800 0.004 0.000 1.014 183 D HN 0.428 nan 8.370 nan 0.000 0.496 184 A N 0.118 122.835 122.820 -0.173 0.000 2.264 184 A HA 0.503 4.911 4.320 0.148 0.000 0.304 184 A C -0.892 176.544 177.584 -0.247 0.000 1.100 184 A CA -0.362 51.602 52.037 -0.122 0.000 0.839 184 A CB 0.538 19.571 19.000 0.054 0.000 1.121 184 A HN 0.087 nan 8.150 nan 0.000 0.496 185 Y N 1.537 121.838 120.300 0.001 0.000 2.919 185 Y HA 0.314 4.952 4.550 0.146 0.000 0.341 185 Y C 1.075 177.076 175.900 0.169 0.000 1.045 185 Y CA -0.417 57.712 58.100 0.049 0.000 1.218 185 Y CB 0.968 39.427 38.460 -0.003 0.000 1.137 185 Y HN 0.305 nan 8.280 nan 0.000 0.577 186 V N 0.999 121.062 119.914 0.250 0.000 2.358 186 V HA -0.279 3.930 4.120 0.148 0.000 0.246 186 V C 2.087 178.312 176.094 0.218 0.000 1.047 186 V CA 2.152 64.631 62.300 0.299 0.000 1.035 186 V CB -0.246 31.673 31.823 0.161 0.000 0.658 186 V HN 0.664 nan 8.190 nan 0.000 0.452 187 N N 0.435 119.228 118.700 0.154 0.000 2.120 187 N HA -0.201 4.628 4.740 0.148 0.000 0.188 187 N C 1.795 177.390 175.510 0.143 0.000 1.024 187 N CA 1.524 54.643 53.050 0.115 0.000 0.852 187 N CB -0.138 38.400 38.487 0.084 0.000 1.003 187 N HN 0.394 nan 8.380 nan 0.000 0.424 188 E N -0.682 119.629 120.200 0.185 0.000 2.274 188 E HA -0.103 4.335 4.350 0.148 0.000 0.194 188 E C 1.349 178.062 176.600 0.188 0.000 0.996 188 E CA 0.453 56.940 56.400 0.144 0.000 0.840 188 E CB -0.436 29.331 29.700 0.113 0.000 0.772 188 E HN 0.469 nan 8.360 nan 0.000 0.491 189 W N 1.104 122.421 121.300 0.028 0.000 2.338 189 W HA -0.170 4.591 4.660 0.169 0.000 0.304 189 W C 1.968 178.480 176.519 -0.012 0.000 1.212 189 W CA 1.988 59.338 57.345 0.008 0.000 1.264 189 W CB -0.842 28.638 29.460 0.033 0.000 1.142 189 W HN 0.084 nan 8.180 nan 0.000 0.512 190 S N -0.379 115.445 115.700 0.206 0.000 2.368 190 S HA -0.189 4.370 4.470 0.148 0.000 0.225 190 S C 1.745 176.393 174.600 0.080 0.000 1.030 190 S CA 2.018 60.266 58.200 0.080 0.000 0.999 190 S CB -0.987 62.217 63.200 0.008 0.000 0.844 190 S HN 0.206 nan 8.310 nan 0.000 0.459 191 T N 2.603 117.199 114.554 0.070 0.000 2.746 191 T HA -0.074 4.364 4.350 0.148 0.000 0.267 191 T C 2.160 176.870 174.700 0.018 0.000 1.039 191 T CA 1.599 63.718 62.100 0.032 0.000 1.142 191 T CB -0.472 68.405 68.868 0.014 0.000 0.866 191 T HN 0.408 nan 8.240 nan 0.000 0.444 192 S N 1.071 116.783 115.700 0.021 0.000 2.368 192 S HA -0.012 4.547 4.470 0.148 0.000 0.225 192 S C 2.043 176.658 174.600 0.026 0.000 1.030 192 S CA 0.699 58.869 58.200 -0.051 0.000 0.999 192 S CB -0.322 62.806 63.200 -0.120 0.000 0.844 192 S HN 0.333 nan 8.310 nan 0.000 0.459 193 I N 1.943 122.591 120.570 0.130 0.000 2.226 193 I HA -0.152 4.106 4.170 0.148 0.000 0.245 193 I C 2.341 178.507 176.117 0.082 0.000 1.100 193 I CA 1.381 62.762 61.300 0.134 0.000 1.374 193 I CB -1.233 36.863 38.000 0.160 0.000 1.057 193 I HN 0.401 nan 8.210 nan 0.000 0.413 194 E N 0.818 121.050 120.200 0.054 0.000 2.118 194 E HA -0.236 4.202 4.350 0.148 0.000 0.195 194 E C 1.866 178.479 176.600 0.022 0.000 0.992 194 E CA 1.493 57.910 56.400 0.029 0.000 0.804 194 E CB -0.248 29.460 29.700 0.015 0.000 0.741 194 E HN 0.617 nan 8.360 nan 0.000 0.458 195 N N 0.031 118.750 118.700 0.032 0.000 2.166 195 N HA -0.136 4.692 4.740 0.148 0.000 0.186 195 N C 1.836 177.406 175.510 0.099 0.000 1.019 195 N CA 0.917 54.001 53.050 0.058 0.000 0.856 195 N CB 0.104 38.634 38.487 0.073 0.000 0.993 195 N HN -0.048 nan 8.380 nan 0.000 0.426 196 V N 1.529 121.534 119.914 0.151 0.000 2.307 196 V HA -0.182 4.026 4.120 0.148 0.000 0.245 196 V C 2.204 178.336 176.094 0.063 0.000 1.045 196 V CA 1.354 63.776 62.300 0.203 0.000 1.024 196 V CB -0.539 31.446 31.823 0.271 0.000 0.651 196 V HN 0.279 nan 8.190 nan 0.000 0.449 197 L N -0.470 120.785 121.223 0.054 0.000 2.079 197 L HA -0.223 4.206 4.340 0.148 0.000 0.210 197 L C 2.599 179.435 176.870 -0.056 0.000 1.081 197 L CA 1.786 56.639 54.840 0.021 0.000 0.752 197 L CB -0.537 41.540 42.059 0.029 0.000 0.896 197 L HN 0.288 nan 8.230 nan 0.000 0.433 198 K N -0.562 119.783 120.400 -0.091 0.000 2.057 198 K HA -0.193 4.215 4.320 0.148 0.000 0.206 198 K C 2.275 178.715 176.600 -0.268 0.000 1.050 198 K CA 1.233 57.437 56.287 -0.138 0.000 0.935 198 K CB -0.152 32.281 32.500 -0.112 0.000 0.715 198 K HN 0.156 nan 8.250 nan 0.000 0.439 199 R N 0.096 120.317 120.500 -0.465 0.000 2.092 199 R HA -0.081 4.348 4.340 0.148 0.000 0.231 199 R C -0.047 175.700 176.300 -0.921 0.000 1.119 199 R CA 1.134 56.719 56.100 -0.859 0.000 0.970 199 R CB 0.193 29.614 30.300 -1.465 0.000 0.864 199 R HN 0.066 nan 8.270 nan 0.000 0.440 200 Y N 0.267 120.304 120.300 -0.438 0.000 2.587 200 Y HA 0.333 4.969 4.550 0.145 0.000 0.328 200 Y C 0.547 176.309 175.900 -0.231 0.000 0.980 200 Y CA -1.000 56.751 58.100 -0.580 0.000 1.272 200 Y CB 1.324 39.270 38.460 -0.856 0.000 1.094 200 Y HN -0.163 nan 8.280 nan 0.000 0.503 201 R N 0.911 121.408 120.500 -0.005 0.000 2.080 201 R HA 0.111 4.540 4.340 0.148 0.000 0.222 201 R C -0.134 176.222 176.300 0.092 0.000 1.107 201 R CA 0.699 56.817 56.100 0.031 0.000 0.980 201 R CB 0.086 30.392 30.300 0.009 0.000 0.879 201 R HN 0.481 nan 8.270 nan 0.000 0.439 202 N N 0.802 119.600 118.700 0.163 0.000 2.886 202 N HA 0.227 5.056 4.740 0.148 0.000 0.285 202 N C -0.734 174.910 175.510 0.222 0.000 1.706 202 N CA -0.092 53.054 53.050 0.161 0.000 0.904 202 N CB 1.068 39.636 38.487 0.136 0.000 1.224 202 N HN 0.057 nan 8.380 nan 0.000 0.488 203 I N 0.946 121.654 120.570 0.230 0.000 2.416 203 I HA 0.090 4.348 4.170 0.148 0.000 0.288 203 I C 1.335 177.540 176.117 0.147 0.000 1.051 203 I CA -0.311 61.157 61.300 0.280 0.000 1.375 203 I CB 0.785 38.952 38.000 0.279 0.000 1.407 203 I HN 0.097 nan 8.210 nan 0.000 0.516 204 N N 4.671 123.428 118.700 0.094 0.000 2.290 204 N HA 0.102 4.931 4.740 0.148 0.000 0.179 204 N C 0.161 175.686 175.510 0.026 0.000 1.016 204 N CA 0.507 53.580 53.050 0.039 0.000 0.871 204 N CB 0.315 38.804 38.487 0.004 0.000 0.987 204 N HN 0.703 nan 8.380 nan 0.000 0.431 205 A N -0.015 122.822 122.820 0.028 0.000 2.520 205 A HA 0.615 5.023 4.320 0.148 0.000 0.298 205 A C -1.279 176.334 177.584 0.049 0.000 1.051 205 A CA -0.507 51.541 52.037 0.019 0.000 0.690 205 A CB 1.640 20.626 19.000 -0.023 0.000 1.281 205 A HN -0.137 nan 8.150 nan 0.000 0.402 206 V N 2.149 122.094 119.914 0.052 0.000 2.444 206 V HA 0.443 4.652 4.120 0.148 0.000 0.294 206 V C -0.393 175.725 176.094 0.039 0.000 1.022 206 V CA -0.586 61.754 62.300 0.066 0.000 0.850 206 V CB 1.617 33.493 31.823 0.087 0.000 0.992 206 V HN 0.688 nan 8.190 nan 0.000 0.426 207 V N 8.113 128.042 119.914 0.025 0.000 2.364 207 V HA 0.355 4.564 4.120 0.148 0.000 0.272 207 V C -1.854 174.245 176.094 0.008 0.000 1.036 207 V CA -1.554 60.747 62.300 0.001 0.000 0.880 207 V CB 1.402 33.207 31.823 -0.030 0.000 0.991 207 V HN 0.717 nan 8.190 nan 0.000 0.460 208 P HA 0.184 nan 4.420 nan 0.000 0.276 208 P C 1.026 178.300 177.300 -0.042 0.000 1.252 208 P CA -0.125 62.993 63.100 0.030 0.000 0.802 208 P CB 1.257 33.002 31.700 0.075 0.000 1.035 209 G N -0.167 108.593 108.800 -0.066 0.000 2.432 209 G HA2 -0.095 3.954 3.960 0.148 0.000 0.219 209 G HA3 -0.095 3.954 3.960 0.148 0.000 0.219 209 G C 0.418 174.975 174.900 -0.573 0.000 1.135 209 G CA 0.754 45.682 45.100 -0.287 0.000 0.767 209 G HN 0.632 nan 8.290 nan 0.000 0.550 210 H N -1.131 117.959 119.070 0.035 0.000 2.856 210 H HA 0.502 5.144 4.556 0.144 0.000 0.355 210 H C 0.526 175.896 175.328 0.071 0.000 1.079 210 H CA -0.138 55.951 56.048 0.069 0.000 1.240 210 H CB 1.565 31.389 29.762 0.104 0.000 1.701 210 H HN 0.525 nan 8.280 nan 0.000 0.527 211 G N 2.158 111.062 108.800 0.174 0.000 2.526 211 G HA2 -0.177 3.872 3.960 0.148 0.000 0.250 211 G HA3 -0.177 3.872 3.960 0.148 0.000 0.250 211 G C -0.791 174.154 174.900 0.074 0.000 1.289 211 G CA -0.926 44.247 45.100 0.122 0.000 0.947 211 G HN 0.479 nan 8.290 nan 0.000 0.517 212 E N -0.374 119.860 120.200 0.057 0.000 2.373 212 E HA 0.398 4.836 4.350 0.148 0.000 0.267 212 E C 0.976 177.592 176.600 0.028 0.000 1.032 212 E CA -0.333 56.089 56.400 0.036 0.000 0.889 212 E CB 1.406 31.121 29.700 0.024 0.000 0.984 212 E HN 0.592 nan 8.360 nan 0.000 0.425 213 V N 2.246 122.169 119.914 0.015 0.000 2.763 213 V HA 0.309 4.518 4.120 0.148 0.000 0.306 213 V C 1.042 177.143 176.094 0.011 0.000 1.059 213 V CA 0.909 63.215 62.300 0.009 0.000 1.138 213 V CB 0.967 32.786 31.823 -0.007 0.000 0.940 213 V HN 0.833 nan 8.190 nan 0.000 0.489 214 G N 3.061 111.873 108.800 0.019 0.000 3.107 214 G HA2 0.692 4.740 3.960 0.148 0.000 0.233 214 G HA3 0.692 4.740 3.960 0.148 0.000 0.233 214 G C -1.195 173.723 174.900 0.030 0.000 1.168 214 G CA 0.118 45.230 45.100 0.020 0.000 0.801 214 G HN 0.734 nan 8.290 nan 0.000 0.605 215 D N -2.476 117.948 120.400 0.041 0.000 2.898 215 D HA 0.523 5.252 4.640 0.148 0.000 0.266 215 D C 1.501 177.846 176.300 0.074 0.000 1.173 215 D CA 0.452 54.486 54.000 0.057 0.000 1.078 215 D CB 0.114 40.942 40.800 0.047 0.000 1.326 215 D HN 0.668 nan 8.370 nan 0.000 0.622 216 K N -0.178 120.272 120.400 0.083 0.000 2.228 216 K HA -0.026 4.382 4.320 0.148 0.000 0.205 216 K C 2.009 178.656 176.600 0.079 0.000 1.045 216 K CA 2.139 58.480 56.287 0.089 0.000 0.931 216 K CB -1.892 30.658 32.500 0.084 0.000 0.727 216 K HN 0.573 nan 8.250 nan 0.000 0.458 217 G N 0.831 109.671 108.800 0.066 0.000 2.450 217 G HA2 -0.190 3.858 3.960 0.148 0.000 0.220 217 G HA3 -0.190 3.858 3.960 0.148 0.000 0.220 217 G C 1.682 176.640 174.900 0.095 0.000 1.130 217 G CA 0.963 46.101 45.100 0.064 0.000 0.760 217 G HN 0.487 nan 8.290 nan 0.000 0.557 218 L N -0.300 120.981 121.223 0.097 0.000 2.083 218 L HA -0.003 4.425 4.340 0.148 0.000 0.209 218 L C 2.872 179.829 176.870 0.145 0.000 1.083 218 L CA 0.531 55.453 54.840 0.137 0.000 0.752 218 L CB -0.410 41.718 42.059 0.115 0.000 0.899 218 L HN 0.227 nan 8.230 nan 0.000 0.433 219 L N -0.555 120.738 121.223 0.116 0.000 2.056 219 L HA -0.205 4.223 4.340 0.148 0.000 0.207 219 L C 2.523 179.438 176.870 0.075 0.000 1.078 219 L CA 1.066 55.967 54.840 0.102 0.000 0.749 219 L CB -0.447 41.674 42.059 0.103 0.000 0.901 219 L HN 0.236 nan 8.230 nan 0.000 0.433 220 L N -0.872 120.398 121.223 0.079 0.000 2.046 220 L HA -0.253 4.176 4.340 0.148 0.000 0.208 220 L C 2.724 179.634 176.870 0.068 0.000 1.077 220 L CA 1.260 56.136 54.840 0.060 0.000 0.747 220 L CB -0.735 41.361 42.059 0.062 0.000 0.896 220 L HN 0.334 nan 8.230 nan 0.000 0.432 221 H N -0.028 119.043 119.070 0.002 0.000 2.353 221 H HA -0.144 4.407 4.556 -0.008 0.000 0.300 221 H C 2.152 177.459 175.328 -0.035 0.000 1.090 221 H CA 2.124 58.166 56.048 -0.011 0.000 1.327 221 H CB -0.140 29.623 29.762 0.001 0.000 1.383 221 H HN 0.110 nan 8.280 nan 0.000 0.508 222 T N 1.147 115.614 114.554 -0.145 0.000 2.708 222 T HA -0.117 4.321 4.350 0.148 0.000 0.266 222 T C 2.314 176.853 174.700 -0.269 0.000 1.037 222 T CA 1.342 63.293 62.100 -0.248 0.000 1.146 222 T CB -0.393 68.436 68.868 -0.065 0.000 0.865 222 T HN 0.240 nan 8.240 nan 0.000 0.435 223 L N 0.961 122.098 121.223 -0.145 0.000 2.043 223 L HA -0.190 4.238 4.340 0.148 0.000 0.212 223 L C 2.618 179.398 176.870 -0.150 0.000 1.075 223 L CA 1.544 56.308 54.840 -0.126 0.000 0.752 223 L CB -0.554 41.475 42.059 -0.050 0.000 0.891 223 L HN 0.252 nan 8.230 nan 0.000 0.432 224 D N 0.121 120.435 120.400 -0.144 0.000 2.117 224 D HA -0.167 4.562 4.640 0.148 0.000 0.197 224 D C 2.298 178.488 176.300 -0.184 0.000 0.987 224 D CA 1.165 55.091 54.000 -0.123 0.000 0.829 224 D CB -0.014 40.745 40.800 -0.069 0.000 0.961 224 D HN 0.211 nan 8.370 nan 0.000 0.460 225 L N -0.227 120.812 121.223 -0.308 0.000 2.083 225 L HA -0.113 4.315 4.340 0.148 0.000 0.209 225 L C 2.401 179.108 176.870 -0.272 0.000 1.083 225 L CA 0.600 55.256 54.840 -0.307 0.000 0.752 225 L CB -0.283 41.527 42.059 -0.415 0.000 0.899 225 L HN 0.128 nan 8.230 nan 0.000 0.433 226 L N -0.851 120.188 121.223 -0.307 0.000 2.478 226 L HA -0.033 4.396 4.340 0.148 0.000 0.223 226 L C 1.362 178.137 176.870 -0.159 0.000 1.140 226 L CA 0.261 54.931 54.840 -0.283 0.000 0.842 226 L CB -0.258 41.594 42.059 -0.345 0.000 0.953 226 L HN 0.142 nan 8.230 nan 0.000 0.452 227 K N 0.000 120.324 120.400 -0.127 0.000 2.780 227 K HA 0.000 4.409 4.320 0.148 0.000 0.191 227 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 227 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543