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 2vwl_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGEQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKTR 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.129 176.117 0.019 0.000 1.063 16 I CA 0.000 61.309 61.300 0.015 0.000 1.566 16 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 17 V N 5.264 125.189 119.914 0.019 0.000 2.432 17 V HA 0.791 4.911 4.120 0.001 0.000 0.275 17 V C 1.065 177.174 176.094 0.025 0.000 1.043 17 V CA 0.941 63.255 62.300 0.025 0.000 0.925 17 V CB 0.692 32.520 31.823 0.007 0.000 0.985 17 V HN 1.174 nan 8.190 nan 0.000 0.466 18 G N 4.012 112.829 108.800 0.029 0.000 2.562 18 G HA2 0.273 4.234 3.960 0.001 0.000 0.250 18 G HA3 0.273 4.234 3.960 0.001 0.000 0.250 18 G C 0.651 175.559 174.900 0.012 0.000 1.269 18 G CA -0.284 44.829 45.100 0.022 0.000 0.919 18 G HN 2.298 nan 8.290 nan 0.000 0.574 19 G N -1.181 107.625 108.800 0.010 0.000 2.578 19 G HA2 0.346 4.307 3.960 0.001 0.000 0.275 19 G HA3 0.346 4.307 3.960 0.001 0.000 0.275 19 G C 0.094 174.990 174.900 -0.006 0.000 1.271 19 G CA 1.941 47.041 45.100 0.001 0.000 0.941 19 G HN 2.566 nan 8.290 nan 0.000 0.564 20 Q N -1.725 118.064 119.800 -0.019 0.000 2.685 20 Q HA 0.649 4.990 4.340 0.001 0.000 0.301 20 Q C -1.048 174.924 176.000 -0.047 0.000 0.924 20 Q CA -0.929 54.859 55.803 -0.025 0.000 0.755 20 Q CB 1.249 29.976 28.738 -0.019 0.000 1.470 20 Q HN 0.659 nan 8.270 nan 0.000 0.434 21 E N 0.371 120.542 120.200 -0.049 0.000 2.360 21 E HA 0.197 4.548 4.350 0.001 0.000 0.269 21 E C -0.623 175.926 176.600 -0.085 0.000 1.022 21 E CA -0.366 55.990 56.400 -0.072 0.000 0.887 21 E CB 0.766 30.434 29.700 -0.054 0.000 0.990 21 E HN 0.361 nan 8.360 nan 0.000 0.426 22 c N 3.894 122.420 118.600 -0.123 0.000 2.648 22 c HA 0.045 4.615 4.570 0.001 0.000 0.419 22 c C 0.894 174.918 174.090 -0.110 0.000 1.352 22 c CA -0.236 56.013 56.329 -0.133 0.000 1.816 22 c CB -0.730 41.667 42.510 -0.187 0.000 2.598 22 c HN 0.618 nan 8.230 nan 0.000 0.598 23 K N 1.507 121.848 120.400 -0.099 0.000 2.102 23 K HA 0.171 4.492 4.320 0.001 0.000 0.244 23 K C -0.053 176.489 176.600 -0.098 0.000 1.021 23 K CA -0.531 55.708 56.287 -0.080 0.000 0.913 23 K CB 0.394 32.857 32.500 -0.062 0.000 1.062 23 K HN 0.579 nan 8.250 nan 0.000 0.485 24 D N 0.059 120.413 120.400 -0.076 0.000 2.531 24 D HA 0.048 4.689 4.640 0.001 0.000 0.239 24 D C 1.000 177.236 176.300 -0.106 0.000 1.144 24 D CA 1.976 55.928 54.000 -0.080 0.000 0.869 24 D CB 0.301 41.069 40.800 -0.052 0.000 1.160 24 D HN 0.676 nan 8.370 nan 0.000 0.484 25 G N 3.251 111.966 108.800 -0.142 0.000 2.179 25 G HA2 -0.358 3.603 3.960 0.001 0.000 0.260 25 G HA3 -0.358 3.603 3.960 0.001 0.000 0.260 25 G C 1.012 175.747 174.900 -0.275 0.000 0.977 25 G CA 0.523 45.514 45.100 -0.182 0.000 0.641 25 G HN 0.588 nan 8.290 nan 0.000 0.533 26 E N -0.970 119.066 120.200 -0.274 0.000 2.230 26 E HA 0.100 4.451 4.350 0.001 0.000 0.192 26 E C 0.652 176.935 176.600 -0.529 0.000 0.987 26 E CA 1.088 57.302 56.400 -0.309 0.000 0.841 26 E CB -0.003 29.580 29.700 -0.196 0.000 0.783 26 E HN 0.542 nan 8.360 nan 0.000 0.481 27 c N 1.566 119.808 118.600 -0.597 0.000 3.290 27 c HA 0.279 4.849 4.570 0.001 0.000 0.206 27 c C -1.670 171.851 174.090 -0.949 0.000 1.639 27 c CA -1.007 54.827 56.329 -0.825 0.000 1.408 27 c CB 0.245 42.506 42.510 -0.416 0.000 2.197 27 c HN 0.312 nan 8.230 nan 0.000 0.508 28 P HA -0.057 nan 4.420 nan 0.000 0.229 28 P C 0.865 177.904 177.300 -0.435 0.000 1.160 28 P CA 1.116 63.821 63.100 -0.658 0.000 0.777 28 P CB -0.005 31.362 31.700 -0.556 0.000 0.814 29 W N -0.303 120.952 121.300 -0.075 0.000 3.180 29 W HA 0.341 5.002 4.660 0.001 0.000 0.254 29 W C 0.676 177.194 176.519 -0.002 0.000 1.318 29 W CA -0.634 56.684 57.345 -0.045 0.000 1.608 29 W CB -1.643 27.788 29.460 -0.048 0.000 1.124 29 W HN -0.109 nan 8.180 nan 0.000 0.694 30 Q N 2.427 122.246 119.800 0.032 0.000 2.311 30 Q HA 0.433 4.774 4.340 0.001 0.000 0.272 30 Q C -0.299 175.770 176.000 0.114 0.000 1.012 30 Q CA 0.381 56.243 55.803 0.099 0.000 0.891 30 Q CB 0.885 29.631 28.738 0.014 0.000 1.201 30 Q HN 0.257 nan 8.270 nan 0.000 0.391 31 A N 3.774 126.674 122.820 0.133 0.000 2.386 31 A HA 0.800 5.121 4.320 0.001 0.000 0.308 31 A C -1.814 175.828 177.584 0.097 0.000 1.128 31 A CA -0.752 51.351 52.037 0.110 0.000 0.789 31 A CB 1.392 20.451 19.000 0.098 0.000 1.325 31 A HN 0.677 nan 8.150 nan 0.000 0.437 32 L N 1.098 122.349 121.223 0.048 0.000 2.406 32 L HA 0.563 4.903 4.340 0.001 0.000 0.272 32 L C -1.297 175.510 176.870 -0.105 0.000 0.980 32 L CA -0.226 54.594 54.840 -0.034 0.000 0.831 32 L CB 1.419 43.416 42.059 -0.102 0.000 1.253 32 L HN 0.628 nan 8.230 nan 0.000 0.406 33 L N 6.324 127.384 121.223 -0.273 0.000 2.290 33 L HA 0.501 4.841 4.340 0.001 0.000 0.284 33 L C -0.112 176.512 176.870 -0.410 0.000 1.078 33 L CA -0.475 54.141 54.840 -0.373 0.000 0.815 33 L CB 0.913 42.453 42.059 -0.864 0.000 1.162 33 L HN 0.625 nan 8.230 nan 0.000 0.435 34 I N 0.262 120.852 120.570 0.033 0.000 2.509 34 I HA 0.502 4.673 4.170 0.001 0.000 0.293 34 I C -0.358 176.024 176.117 0.443 0.000 1.020 34 I CA -0.917 60.494 61.300 0.184 0.000 1.088 34 I CB 1.791 39.842 38.000 0.085 0.000 1.267 34 I HN 0.535 nan 8.210 nan 0.000 0.430 35 N N 3.151 122.124 118.700 0.455 0.000 2.418 35 N HA 0.133 4.873 4.740 0.001 0.000 0.283 35 N C 0.321 175.931 175.510 0.166 0.000 1.267 35 N CA -0.478 52.756 53.050 0.306 0.000 0.975 35 N CB 0.455 39.005 38.487 0.105 0.000 1.167 35 N HN 0.774 nan 8.380 nan 0.000 0.581 36 E N -1.356 118.903 120.200 0.098 0.000 2.516 36 E HA -0.066 4.285 4.350 0.001 0.000 0.199 36 E C 0.191 176.819 176.600 0.047 0.000 1.069 36 E CA 0.462 56.899 56.400 0.062 0.000 0.876 36 E CB 0.090 29.812 29.700 0.037 0.000 0.843 36 E HN 0.431 nan 8.360 nan 0.000 0.530 37 E N 0.433 120.665 120.200 0.052 0.000 2.489 37 E HA 0.004 4.355 4.350 0.001 0.000 0.193 37 E C 0.049 176.675 176.600 0.044 0.000 1.057 37 E CA 0.069 56.494 56.400 0.041 0.000 0.866 37 E CB 0.141 29.863 29.700 0.037 0.000 0.916 37 E HN 0.279 nan 8.360 nan 0.000 0.500 38 N N 1.170 119.907 118.700 0.061 0.000 2.782 38 N HA -0.172 4.568 4.740 0.001 0.000 0.251 38 N C -0.599 174.935 175.510 0.039 0.000 1.101 38 N CA 0.760 53.838 53.050 0.048 0.000 0.764 38 N CB -1.280 37.220 38.487 0.022 0.000 1.122 38 N HN 0.398 nan 8.380 nan 0.000 0.561 39 E N 0.495 120.739 120.200 0.073 0.000 2.204 39 E HA 0.497 4.847 4.350 0.001 0.000 0.276 39 E C 0.854 177.523 176.600 0.114 0.000 0.974 39 E CA -0.544 55.897 56.400 0.068 0.000 0.815 39 E CB 1.101 30.851 29.700 0.082 0.000 1.119 39 E HN 0.256 nan 8.360 nan 0.000 0.393 40 G N 1.372 110.182 108.800 0.016 0.000 2.442 40 G HA2 0.255 4.216 3.960 0.001 0.000 0.249 40 G HA3 0.255 4.216 3.960 0.001 0.000 0.249 40 G C -0.082 174.872 174.900 0.091 0.000 1.263 40 G CA -0.206 44.869 45.100 -0.042 0.000 0.846 40 G HN 0.624 nan 8.290 nan 0.000 0.555 41 F N -1.377 118.569 119.950 -0.006 0.000 2.925 41 F HA 0.557 5.084 4.527 0.001 0.000 0.355 41 F C 0.055 175.856 175.800 0.003 0.000 1.073 41 F CA -1.395 56.608 58.000 0.005 0.000 1.127 41 F CB 0.040 39.037 39.000 -0.005 0.000 1.123 41 F HN 0.513 nan 8.300 nan 0.000 0.551 42 c N 0.698 118.974 118.600 -0.539 0.000 3.285 42 c HA 0.769 5.340 4.570 0.001 0.000 0.325 42 c C 0.644 174.570 174.090 -0.273 0.000 1.304 42 c CA -0.578 55.546 56.329 -0.343 0.000 1.319 42 c CB 1.158 43.393 42.510 -0.458 0.000 1.640 42 c HN 0.709 nan 8.230 nan 0.000 0.477 43 G N 0.219 108.958 108.800 -0.102 0.000 2.531 43 G HA2 0.783 4.744 3.960 0.001 0.000 0.313 43 G HA3 0.783 4.744 3.960 0.001 0.000 0.313 43 G C -0.238 174.644 174.900 -0.030 0.000 1.238 43 G CA 0.227 45.317 45.100 -0.017 0.000 0.994 43 G HN 1.330 nan 8.290 nan 0.000 0.493 44 G N -1.944 106.881 108.800 0.041 0.000 2.682 44 G HA2 0.564 4.525 3.960 0.001 0.000 0.290 44 G HA3 0.564 4.525 3.960 0.001 0.000 0.290 44 G C -1.257 173.721 174.900 0.131 0.000 1.425 44 G CA -0.416 44.726 45.100 0.070 0.000 0.807 44 G HN 0.659 nan 8.290 nan 0.000 0.482 45 T N 1.083 115.729 114.554 0.153 0.000 2.792 45 T HA 0.449 4.800 4.350 0.001 0.000 0.280 45 T C 0.303 175.116 174.700 0.190 0.000 0.990 45 T CA -0.199 62.017 62.100 0.192 0.000 0.960 45 T CB 1.261 70.234 68.868 0.175 0.000 0.939 45 T HN 0.396 nan 8.240 nan 0.000 0.439 46 I N 3.981 124.676 120.570 0.209 0.000 2.581 46 I HA 0.063 4.234 4.170 0.001 0.000 0.285 46 I C 1.082 177.311 176.117 0.187 0.000 1.129 46 I CA 0.107 61.523 61.300 0.194 0.000 1.397 46 I CB 0.547 38.656 38.000 0.182 0.000 1.399 46 I HN 0.606 nan 8.210 nan 0.000 0.537 47 L N 5.209 126.558 121.223 0.211 0.000 2.470 47 L HA 0.147 4.487 4.340 0.001 0.000 0.219 47 L C 0.791 177.803 176.870 0.236 0.000 1.071 47 L CA 0.300 55.259 54.840 0.198 0.000 0.850 47 L CB -0.047 42.139 42.059 0.213 0.000 1.040 47 L HN 0.814 nan 8.230 nan 0.000 0.475 48 S N -2.102 113.793 115.700 0.326 0.000 2.683 48 S HA 0.067 4.537 4.470 0.001 0.000 0.269 48 S C 0.368 175.213 174.600 0.408 0.000 1.165 48 S CA -0.327 58.127 58.200 0.423 0.000 0.840 48 S CB 1.083 64.519 63.200 0.393 0.000 1.169 48 S HN 0.244 nan 8.310 nan 0.000 0.490 49 E N 0.090 120.422 120.200 0.219 0.000 2.204 49 E HA -0.071 4.280 4.350 0.001 0.000 0.194 49 E C 0.635 177.010 176.600 -0.374 0.000 0.989 49 E CA 1.196 57.429 56.400 -0.279 0.000 0.824 49 E CB -0.431 28.900 29.700 -0.613 0.000 0.756 49 E HN 0.566 nan 8.360 nan 0.000 0.477 50 F N -0.545 119.388 119.950 -0.028 0.000 2.717 50 F HA 0.277 4.804 4.527 0.001 0.000 0.297 50 F C 0.047 175.598 175.800 -0.415 0.000 1.113 50 F CA -0.107 57.747 58.000 -0.243 0.000 1.319 50 F CB 0.537 39.328 39.000 -0.348 0.000 1.097 50 F HN -0.129 nan 8.300 nan 0.000 0.595 51 Y N 0.580 120.999 120.300 0.198 0.000 2.393 51 Y HA 0.538 5.089 4.550 0.001 0.000 0.341 51 Y C -0.175 175.806 175.900 0.135 0.000 0.988 51 Y CA -1.382 56.813 58.100 0.158 0.000 1.078 51 Y CB 1.377 39.924 38.460 0.146 0.000 1.203 51 Y HN -0.347 nan 8.280 nan 0.000 0.453 52 I N 4.467 125.195 120.570 0.264 0.000 2.433 52 I HA 0.266 4.437 4.170 0.001 0.000 0.292 52 I C -0.807 175.447 176.117 0.229 0.000 1.001 52 I CA -0.969 60.456 61.300 0.209 0.000 1.119 52 I CB 1.597 39.691 38.000 0.156 0.000 1.289 52 I HN 0.439 nan 8.210 nan 0.000 0.438 53 L N 5.820 127.165 121.223 0.203 0.000 2.289 53 L HA 0.657 4.998 4.340 0.001 0.000 0.285 53 L C 0.109 177.061 176.870 0.136 0.000 1.049 53 L CA 0.768 55.723 54.840 0.192 0.000 0.804 53 L CB 1.401 43.575 42.059 0.193 0.000 1.195 53 L HN 0.811 nan 8.230 nan 0.000 0.428 54 T N 3.048 117.663 114.554 0.102 0.000 2.647 54 T HA 0.815 5.166 4.350 0.001 0.000 0.295 54 T C -1.292 173.383 174.700 -0.042 0.000 1.126 54 T CA -0.089 62.022 62.100 0.019 0.000 1.040 54 T CB 1.176 70.029 68.868 -0.025 0.000 1.472 54 T HN 0.829 nan 8.240 nan 0.000 0.500 55 A N 0.583 123.311 122.820 -0.153 0.000 2.310 55 A HA 0.729 5.050 4.320 0.001 0.000 0.299 55 A C 1.489 178.858 177.584 -0.358 0.000 1.147 55 A CA 0.226 52.113 52.037 -0.251 0.000 0.818 55 A CB 0.351 19.120 19.000 -0.384 0.000 1.096 55 A HN 1.192 nan 8.150 nan 0.000 0.495 56 A N 1.443 124.001 122.820 -0.437 0.000 1.940 56 A HA -0.203 4.118 4.320 0.001 0.000 0.219 56 A C 1.839 179.062 177.584 -0.602 0.000 1.176 56 A CA 1.967 53.672 52.037 -0.554 0.000 0.631 56 A CB -1.125 17.379 19.000 -0.826 0.000 0.814 56 A HN 1.119 nan 8.150 nan 0.000 0.446 57 H N -1.536 117.068 119.070 -0.778 0.000 2.489 57 H HA -0.121 4.436 4.556 0.001 0.000 0.293 57 H C 1.919 177.261 175.328 0.023 0.000 1.066 57 H CA 1.489 57.301 56.048 -0.394 0.000 1.305 57 H CB -0.984 28.634 29.762 -0.241 0.000 1.386 57 H HN 0.427 nan 8.280 nan 0.000 0.551 58 c N 1.212 119.537 118.600 -0.457 0.000 2.432 58 c HA 0.003 4.573 4.570 0.001 0.000 0.282 58 c C 2.924 177.016 174.090 0.003 0.000 1.388 58 c CA 0.309 56.538 56.329 -0.166 0.000 1.777 58 c CB -1.042 41.296 42.510 -0.286 0.000 1.882 58 c HN 0.511 nan 8.230 nan 0.000 0.520 59 L N -1.272 119.960 121.223 0.015 0.000 2.552 59 L HA -0.044 4.297 4.340 0.001 0.000 0.227 59 L C 0.952 177.807 176.870 -0.025 0.000 1.146 59 L CA 0.850 55.689 54.840 -0.001 0.000 0.858 59 L CB -0.460 41.594 42.059 -0.009 0.000 0.969 59 L HN 0.368 nan 8.230 nan 0.000 0.451 60 Y N 0.790 121.087 120.300 -0.005 0.000 2.676 60 Y HA 0.359 4.910 4.550 0.001 0.000 0.331 60 Y C 1.398 177.287 175.900 -0.019 0.000 1.128 60 Y CA -1.065 57.049 58.100 0.024 0.000 1.360 60 Y CB -0.955 37.546 38.460 0.069 0.000 1.176 60 Y HN 0.029 nan 8.280 nan 0.000 0.518 61 A N 0.693 123.188 122.820 -0.542 0.000 2.615 61 A HA -0.159 4.162 4.320 0.001 0.000 0.240 61 A C 1.670 179.253 177.584 -0.001 0.000 1.003 61 A CA 0.369 52.223 52.037 -0.304 0.000 0.778 61 A CB 0.283 19.040 19.000 -0.406 0.000 0.907 61 A HN 0.615 nan 8.150 nan 0.000 0.507 62 K N 1.222 121.629 120.400 0.011 0.000 2.148 62 K HA -0.087 4.234 4.320 0.001 0.000 0.204 62 K C 0.392 177.050 176.600 0.098 0.000 1.050 62 K CA 1.208 57.523 56.287 0.047 0.000 0.942 62 K CB 0.002 32.507 32.500 0.008 0.000 0.724 62 K HN 0.735 nan 8.250 nan 0.000 0.446 63 R N 0.110 120.674 120.500 0.106 0.000 2.575 63 R HA 0.315 4.656 4.340 0.001 0.000 0.293 63 R C -1.025 175.396 176.300 0.201 0.000 0.983 63 R CA -0.627 55.512 56.100 0.065 0.000 0.887 63 R CB 1.337 31.638 30.300 0.002 0.000 1.184 63 R HN -0.076 nan 8.270 nan 0.000 0.445 64 F N -0.753 119.255 119.950 0.097 0.000 2.662 64 F HA 0.679 5.207 4.527 0.001 0.000 0.312 64 F C -1.155 174.718 175.800 0.121 0.000 1.113 64 F CA -1.273 56.833 58.000 0.176 0.000 0.951 64 F CB 1.409 40.638 39.000 0.382 0.000 1.344 64 F HN 0.043 nan 8.300 nan 0.000 0.462 65 K N 0.881 121.449 120.400 0.280 0.000 2.349 65 K HA 0.785 5.105 4.320 0.001 0.000 0.243 65 K C -1.622 175.124 176.600 0.244 0.000 1.058 65 K CA -1.082 55.291 56.287 0.144 0.000 0.871 65 K CB 2.676 35.222 32.500 0.078 0.000 1.337 65 K HN 0.557 nan 8.250 nan 0.000 0.469 66 V N 1.279 121.297 119.914 0.173 0.000 2.495 66 V HA 0.430 4.551 4.120 0.001 0.000 0.298 66 V C -0.193 175.977 176.094 0.127 0.000 1.031 66 V CA -0.886 61.506 62.300 0.153 0.000 0.871 66 V CB 1.763 33.679 31.823 0.155 0.000 0.988 66 V HN 0.558 nan 8.190 nan 0.000 0.432 67 R N 3.232 123.779 120.500 0.078 0.000 2.445 67 R HA 0.779 5.119 4.340 0.001 0.000 0.308 67 R C -0.872 175.476 176.300 0.078 0.000 0.961 67 R CA -0.367 55.773 56.100 0.067 0.000 0.862 67 R CB 1.848 32.148 30.300 0.000 0.000 1.144 67 R HN 0.696 nan 8.270 nan 0.000 0.447 68 V N 0.789 120.767 119.914 0.107 0.000 3.019 68 V HA 0.762 4.883 4.120 0.001 0.000 0.317 68 V C 0.813 176.955 176.094 0.080 0.000 1.094 68 V CA 0.074 62.432 62.300 0.096 0.000 1.000 68 V CB 1.466 33.350 31.823 0.102 0.000 1.060 68 V HN 0.948 nan 8.190 nan 0.000 0.443 69 G N 0.873 109.711 108.800 0.064 0.000 2.189 69 G HA2 -0.248 3.712 3.960 0.001 0.000 0.267 69 G HA3 -0.248 3.712 3.960 0.001 0.000 0.267 69 G C 0.027 174.960 174.900 0.055 0.000 0.975 69 G CA 0.654 45.780 45.100 0.044 0.000 0.644 69 G HN 1.179 nan 8.290 nan 0.000 0.537 70 D N -0.594 119.860 120.400 0.089 0.000 2.302 70 D HA 0.595 5.236 4.640 0.001 0.000 0.248 70 D C 1.416 177.870 176.300 0.256 0.000 1.094 70 D CA -0.511 53.559 54.000 0.116 0.000 0.897 70 D CB 0.556 41.373 40.800 0.028 0.000 1.200 70 D HN 0.288 nan 8.370 nan 0.000 0.429 71 R N 1.633 122.259 120.500 0.211 0.000 2.513 71 R HA 0.152 4.493 4.340 0.001 0.000 0.245 71 R C -0.087 176.362 176.300 0.249 0.000 0.908 71 R CA -0.274 55.944 56.100 0.197 0.000 1.023 71 R CB 0.534 30.863 30.300 0.048 0.000 1.338 71 R HN 0.271 nan 8.270 nan 0.000 0.575 72 N N 0.595 119.419 118.700 0.206 0.000 2.558 72 N HA 0.004 4.745 4.740 0.001 0.000 0.285 72 N C 0.241 175.808 175.510 0.095 0.000 1.112 72 N CA -0.023 53.127 53.050 0.167 0.000 0.857 72 N CB 1.832 40.370 38.487 0.085 0.000 1.376 72 N HN -0.007 nan 8.380 nan 0.000 0.526 73 T N -0.278 114.317 114.554 0.068 0.000 3.113 73 T HA 0.047 4.397 4.350 0.001 0.000 0.263 73 T C 0.882 175.571 174.700 -0.020 0.000 1.143 73 T CA 0.957 63.019 62.100 -0.063 0.000 1.090 73 T CB 0.069 68.838 68.868 -0.165 0.000 0.922 73 T HN 0.528 nan 8.240 nan 0.000 0.521 74 E N 0.162 120.371 120.200 0.016 0.000 2.400 74 E HA 0.115 4.466 4.350 0.001 0.000 0.195 74 E C 0.365 176.971 176.600 0.010 0.000 1.012 74 E CA 0.252 56.659 56.400 0.013 0.000 0.875 74 E CB 0.321 30.035 29.700 0.023 0.000 0.859 74 E HN 0.442 nan 8.360 nan 0.000 0.498 75 Q N 0.714 120.522 119.800 0.013 0.000 2.353 75 Q HA 0.259 4.599 4.340 0.001 0.000 0.268 75 Q C -1.013 174.991 176.000 0.007 0.000 1.045 75 Q CA -0.206 55.603 55.803 0.010 0.000 0.811 75 Q CB 2.040 30.787 28.738 0.015 0.000 1.305 75 Q HN 0.094 nan 8.270 nan 0.000 0.447 76 E N 2.143 122.344 120.200 0.002 0.000 2.129 76 E HA 0.148 4.498 4.350 0.001 0.000 0.283 76 E C -0.703 175.898 176.600 0.003 0.000 1.080 76 E CA 0.121 56.521 56.400 -0.000 0.000 0.867 76 E CB 0.770 30.468 29.700 -0.004 0.000 1.056 76 E HN 0.353 nan 8.360 nan 0.000 0.404 77 E N 0.995 121.199 120.200 0.007 0.000 2.263 77 E HA 0.390 4.741 4.350 0.001 0.000 0.264 77 E C 0.007 176.610 176.600 0.006 0.000 0.923 77 E CA -1.012 55.392 56.400 0.007 0.000 0.802 77 E CB 1.473 31.180 29.700 0.011 0.000 1.228 77 E HN 0.493 nan 8.360 nan 0.000 0.417 78 G N -0.184 108.618 108.800 0.003 0.000 2.391 78 G HA2 0.291 4.252 3.960 0.001 0.000 0.234 78 G HA3 0.291 4.252 3.960 0.001 0.000 0.234 78 G C 0.864 175.767 174.900 0.006 0.000 1.284 78 G CA 0.420 45.522 45.100 0.003 0.000 0.873 78 G HN 0.729 nan 8.290 nan 0.000 0.549 79 G N 1.129 109.935 108.800 0.009 0.000 2.284 79 G HA2 -0.229 3.732 3.960 0.001 0.000 0.216 79 G HA3 -0.229 3.732 3.960 0.001 0.000 0.216 79 G C 0.351 175.266 174.900 0.025 0.000 1.009 79 G CA 0.241 45.350 45.100 0.016 0.000 0.625 79 G HN 0.806 nan 8.290 nan 0.000 0.501 80 E N 1.265 121.477 120.200 0.020 0.000 2.415 80 E HA 0.481 4.831 4.350 0.001 0.000 0.263 80 E C 0.352 176.964 176.600 0.020 0.000 0.995 80 E CA 0.615 57.029 56.400 0.023 0.000 0.915 80 E CB 0.978 30.684 29.700 0.010 0.000 0.951 80 E HN 0.950 nan 8.360 nan 0.000 0.449 81 A N 2.751 125.595 122.820 0.040 0.000 2.515 81 A HA 0.557 4.877 4.320 0.001 0.000 0.298 81 A C -1.075 176.534 177.584 0.041 0.000 1.059 81 A CA -0.690 51.358 52.037 0.019 0.000 0.698 81 A CB 1.587 20.612 19.000 0.042 0.000 1.289 81 A HN 0.341 nan 8.150 nan 0.000 0.404 82 V N 2.797 122.676 119.914 -0.059 0.000 2.513 82 V HA 0.516 4.636 4.120 0.001 0.000 0.299 82 V C -0.554 175.428 176.094 -0.187 0.000 1.035 82 V CA -0.480 61.798 62.300 -0.036 0.000 0.889 82 V CB 1.562 33.361 31.823 -0.040 0.000 0.988 82 V HN 0.897 nan 8.190 nan 0.000 0.440 83 H N 2.453 121.521 119.070 -0.002 0.000 2.600 83 H HA 0.448 5.005 4.556 0.001 0.000 0.357 83 H C -0.680 174.640 175.328 -0.012 0.000 1.106 83 H CA -0.573 55.468 56.048 -0.011 0.000 1.193 83 H CB 2.450 32.206 29.762 -0.011 0.000 1.594 83 H HN 0.673 nan 8.280 nan 0.000 0.526 84 E N 1.491 121.727 120.200 0.060 0.000 2.349 84 E HA 0.240 4.591 4.350 0.001 0.000 0.265 84 E C -0.440 176.164 176.600 0.006 0.000 1.064 84 E CA -0.639 55.764 56.400 0.005 0.000 0.886 84 E CB 1.543 31.228 29.700 -0.025 0.000 1.036 84 E HN 0.175 nan 8.360 nan 0.000 0.413 85 V N 2.929 122.797 119.914 -0.076 0.000 2.432 85 V HA 0.021 4.142 4.120 0.001 0.000 0.275 85 V C 1.076 177.120 176.094 -0.083 0.000 1.043 85 V CA 0.068 62.318 62.300 -0.085 0.000 0.925 85 V CB 1.273 32.974 31.823 -0.202 0.000 0.985 85 V HN 0.824 nan 8.190 nan 0.000 0.466 86 E N 3.833 124.005 120.200 -0.047 0.000 2.102 86 E HA 0.070 4.420 4.350 0.001 0.000 0.190 86 E C -0.095 176.477 176.600 -0.046 0.000 0.971 86 E CA 0.719 57.092 56.400 -0.047 0.000 0.821 86 E CB 0.695 30.371 29.700 -0.041 0.000 0.777 86 E HN 0.538 nan 8.360 nan 0.000 0.460 87 V N 1.300 121.195 119.914 -0.032 0.000 2.808 87 V HA 0.311 4.432 4.120 0.001 0.000 0.308 87 V C -0.749 175.366 176.094 0.036 0.000 1.099 87 V CA -0.938 61.359 62.300 -0.005 0.000 0.920 87 V CB 2.010 33.834 31.823 0.002 0.000 1.014 87 V HN -0.094 nan 8.190 nan 0.000 0.425 88 V N 5.372 125.317 119.914 0.053 0.000 2.417 88 V HA 0.533 4.653 4.120 0.001 0.000 0.291 88 V C -0.305 175.856 176.094 0.111 0.000 1.024 88 V CA -0.337 62.029 62.300 0.110 0.000 0.861 88 V CB 1.744 33.643 31.823 0.127 0.000 0.985 88 V HN 0.705 nan 8.190 nan 0.000 0.436 89 I N 5.348 126.008 120.570 0.150 0.000 2.428 89 I HA 0.417 4.587 4.170 0.001 0.000 0.279 89 I C 0.003 176.297 176.117 0.295 0.000 1.040 89 I CA -0.389 61.003 61.300 0.153 0.000 1.171 89 I CB 1.090 39.122 38.000 0.055 0.000 1.312 89 I HN 0.557 nan 8.210 nan 0.000 0.470 90 K N 5.558 126.115 120.400 0.263 0.000 2.130 90 K HA 0.271 4.592 4.320 0.001 0.000 0.268 90 K C -0.036 176.772 176.600 0.348 0.000 0.983 90 K CA -0.593 55.854 56.287 0.266 0.000 0.893 90 K CB 1.084 33.681 32.500 0.162 0.000 1.066 90 K HN 0.466 nan 8.250 nan 0.000 0.450 91 H N 3.894 123.048 119.070 0.140 0.000 3.046 91 H HA -0.018 4.538 4.556 0.001 0.000 0.303 91 H C 0.338 175.720 175.328 0.089 0.000 1.002 91 H CA 0.609 56.659 56.048 0.003 0.000 1.460 91 H CB 0.822 30.300 29.762 -0.472 0.000 1.493 91 H HN 0.694 nan 8.280 nan 0.000 0.559 92 N N 4.231 122.976 118.700 0.074 0.000 2.258 92 N HA -0.152 4.588 4.740 0.001 0.000 0.187 92 N C 1.302 176.886 175.510 0.123 0.000 1.012 92 N CA 1.130 54.241 53.050 0.102 0.000 0.870 92 N CB 0.037 38.536 38.487 0.020 0.000 0.977 92 N HN 0.621 nan 8.380 nan 0.000 0.434 93 R N -0.986 119.631 120.500 0.195 0.000 2.334 93 R HA 0.131 4.472 4.340 0.001 0.000 0.216 93 R C 0.068 176.357 176.300 -0.018 0.000 0.905 93 R CA -0.464 55.537 56.100 -0.166 0.000 1.064 93 R CB 0.007 29.744 30.300 -0.938 0.000 1.046 93 R HN 0.082 nan 8.270 nan 0.000 0.508 94 F N 1.781 121.750 119.950 0.031 0.000 2.563 94 F HA 0.073 4.600 4.527 0.001 0.000 0.363 94 F C 0.252 176.051 175.800 -0.002 0.000 1.123 94 F CA 0.697 58.724 58.000 0.044 0.000 1.307 94 F CB 0.907 39.924 39.000 0.029 0.000 1.115 94 F HN -0.246 nan 8.300 nan 0.000 0.592 95 T N 5.089 118.933 114.554 -1.183 0.000 2.982 95 T HA 0.240 4.590 4.350 0.001 0.000 0.321 95 T C 0.326 174.218 174.700 -1.347 0.000 1.229 95 T CA -0.819 60.690 62.100 -0.986 0.000 1.044 95 T CB 1.534 70.164 68.868 -0.397 0.000 1.184 95 T HN 0.787 nan 8.240 nan 0.000 0.477 96 K N 1.411 121.202 120.400 -1.016 0.000 2.362 96 K HA -0.039 4.282 4.320 0.001 0.000 0.200 96 K C 1.844 178.238 176.600 -0.344 0.000 1.046 96 K CA 0.892 56.737 56.287 -0.736 0.000 0.952 96 K CB 0.119 32.348 32.500 -0.452 0.000 0.753 96 K HN 0.747 nan 8.250 nan 0.000 0.466 97 E N 0.672 120.689 120.200 -0.304 0.000 2.085 97 E HA -0.202 4.149 4.350 0.001 0.000 0.194 97 E C 1.398 177.898 176.600 -0.167 0.000 0.994 97 E CA 1.896 58.189 56.400 -0.179 0.000 0.801 97 E CB 0.196 29.815 29.700 -0.135 0.000 0.743 97 E HN 0.346 nan 8.360 nan 0.000 0.453 98 T N -4.395 110.037 114.554 -0.203 0.000 2.959 98 T HA 0.031 4.382 4.350 0.001 0.000 0.254 98 T C 0.353 174.983 174.700 -0.117 0.000 1.003 98 T CA 0.106 62.122 62.100 -0.139 0.000 0.950 98 T CB -0.116 68.714 68.868 -0.064 0.000 1.090 98 T HN 0.262 nan 8.240 nan 0.000 0.503 99 Y N 1.368 121.413 120.300 -0.425 0.000 4.538 99 Y HA -0.170 4.381 4.550 0.001 0.000 0.225 99 Y C 0.409 176.337 175.900 0.046 0.000 1.074 99 Y CA 0.466 58.427 58.100 -0.232 0.000 1.942 99 Y CB -2.121 36.070 38.460 -0.448 0.000 1.618 99 Y HN 0.401 nan 8.280 nan 0.000 0.642 100 D N -0.481 119.961 120.400 0.071 0.000 2.339 100 D HA 0.267 4.908 4.640 0.001 0.000 0.245 100 D C 0.449 176.916 176.300 0.278 0.000 1.115 100 D CA 0.111 54.171 54.000 0.100 0.000 0.917 100 D CB 0.144 40.983 40.800 0.065 0.000 1.192 100 D HN 0.047 nan 8.370 nan 0.000 0.428 101 F N 0.074 120.078 119.950 0.089 0.000 3.039 101 F HA -0.233 4.295 4.527 0.001 0.000 0.287 101 F C 0.450 176.157 175.800 -0.154 0.000 0.956 101 F CA 0.235 58.123 58.000 -0.185 0.000 0.971 101 F CB -1.322 37.428 39.000 -0.416 0.000 0.943 101 F HN 0.272 nan 8.300 nan 0.000 0.766 102 D N 2.174 122.619 120.400 0.076 0.000 2.631 102 D HA 0.466 5.107 4.640 0.001 0.000 0.227 102 D C -0.121 176.056 176.300 -0.206 0.000 1.146 102 D CA 0.210 54.209 54.000 -0.003 0.000 1.009 102 D CB 0.056 41.004 40.800 0.248 0.000 1.057 102 D HN 0.461 nan 8.370 nan 0.000 0.509 103 I N 0.829 121.186 120.570 -0.357 0.000 2.752 103 I HA 0.695 4.866 4.170 0.001 0.000 0.295 103 I C -1.772 174.218 176.117 -0.212 0.000 1.219 103 I CA -0.598 60.489 61.300 -0.355 0.000 1.030 103 I CB 1.754 39.337 38.000 -0.696 0.000 1.259 103 I HN 0.240 nan 8.210 nan 0.000 0.423 104 A N 5.843 128.669 122.820 0.010 0.000 2.587 104 A HA 0.834 5.155 4.320 0.001 0.000 0.293 104 A C -1.977 175.799 177.584 0.320 0.000 1.087 104 A CA -0.516 51.659 52.037 0.231 0.000 0.692 104 A CB 2.015 21.087 19.000 0.121 0.000 1.291 104 A HN 0.428 nan 8.150 nan 0.000 0.407 105 V N 1.196 121.335 119.914 0.374 0.000 2.680 105 V HA 0.556 4.677 4.120 0.001 0.000 0.309 105 V C -0.774 175.483 176.094 0.272 0.000 1.052 105 V CA -0.402 62.082 62.300 0.306 0.000 0.908 105 V CB 1.612 33.578 31.823 0.238 0.000 1.001 105 V HN 0.715 nan 8.190 nan 0.000 0.431 106 L N 4.653 126.039 121.223 0.272 0.000 2.333 106 L HA 0.636 4.977 4.340 0.001 0.000 0.280 106 L C 0.012 176.952 176.870 0.117 0.000 1.004 106 L CA -0.506 54.455 54.840 0.201 0.000 0.820 106 L CB 1.610 43.793 42.059 0.207 0.000 1.247 106 L HN 0.533 nan 8.230 nan 0.000 0.416 107 R N 3.587 124.086 120.500 -0.002 0.000 2.254 107 R HA 0.553 4.894 4.340 0.001 0.000 0.318 107 R C -0.841 175.387 176.300 -0.120 0.000 1.031 107 R CA -0.532 55.392 56.100 -0.292 0.000 0.905 107 R CB 0.770 30.890 30.300 -0.299 0.000 1.050 107 R HN 0.608 nan 8.270 nan 0.000 0.456 108 L N 4.298 125.478 121.223 -0.072 0.000 2.418 108 L HA 0.189 4.529 4.340 0.001 0.000 0.265 108 L C 1.643 178.591 176.870 0.131 0.000 1.143 108 L CA -0.143 54.722 54.840 0.042 0.000 0.809 108 L CB 1.117 43.182 42.059 0.011 0.000 1.124 108 L HN 0.709 nan 8.230 nan 0.000 0.456 109 K N 0.438 120.904 120.400 0.110 0.000 2.155 109 K HA -0.052 4.268 4.320 0.001 0.000 0.203 109 K C 0.424 177.149 176.600 0.208 0.000 1.052 109 K CA 1.146 57.499 56.287 0.109 0.000 0.948 109 K CB 0.225 32.754 32.500 0.048 0.000 0.728 109 K HN 0.813 nan 8.250 nan 0.000 0.448 110 T N -0.127 114.557 114.554 0.216 0.000 2.893 110 T HA 0.436 4.787 4.350 0.001 0.000 0.291 110 T C -2.922 171.749 174.700 -0.049 0.000 1.028 110 T CA -2.350 59.846 62.100 0.160 0.000 0.995 110 T CB 2.031 70.949 68.868 0.084 0.000 1.051 110 T HN -0.097 nan 8.240 nan 0.000 0.470 111 P HA 0.303 nan 4.420 nan 0.000 0.276 111 P C -0.122 176.932 177.300 -0.411 0.000 1.230 111 P CA -0.489 62.062 63.100 -0.916 0.000 0.776 111 P CB 0.557 31.668 31.700 -0.982 0.000 0.888 112 I N 2.387 122.632 120.570 -0.541 0.000 2.683 112 I HA -0.010 4.161 4.170 0.001 0.000 0.286 112 I C 0.943 176.819 176.117 -0.402 0.000 1.175 112 I CA 0.761 61.829 61.300 -0.387 0.000 1.429 112 I CB -0.008 37.804 38.000 -0.313 0.000 1.371 112 I HN 0.238 nan 8.210 nan 0.000 0.569 113 T N 7.328 121.773 114.554 -0.182 0.000 2.729 113 T HA 0.307 4.658 4.350 0.001 0.000 0.296 113 T C -0.084 174.584 174.700 -0.053 0.000 0.928 113 T CA -0.377 61.607 62.100 -0.194 0.000 1.045 113 T CB -0.126 68.698 68.868 -0.073 0.000 0.902 113 T HN 0.073 nan 8.240 nan 0.000 0.500 114 F N 4.660 124.598 119.950 -0.020 0.000 2.518 114 F HA 0.468 4.996 4.527 0.001 0.000 0.359 114 F C 1.388 177.183 175.800 -0.007 0.000 1.118 114 F CA -0.778 57.216 58.000 -0.010 0.000 1.287 114 F CB 0.286 39.286 39.000 0.000 0.000 1.132 114 F HN 0.561 nan 8.300 nan 0.000 0.587 115 R N 1.446 122.061 120.500 0.193 0.000 2.921 115 R HA 0.502 4.843 4.340 0.001 0.000 0.268 115 R C -1.236 175.088 176.300 0.041 0.000 1.008 115 R CA -1.244 54.910 56.100 0.091 0.000 0.876 115 R CB 0.701 31.039 30.300 0.063 0.000 1.395 115 R HN 0.407 nan 8.270 nan 0.000 0.443 116 M N 2.630 122.238 119.600 0.013 0.000 2.290 116 M HA 0.074 4.555 4.480 0.001 0.000 0.356 116 M C -0.234 176.045 176.300 -0.035 0.000 1.448 116 M CA 1.156 56.444 55.300 -0.019 0.000 0.993 116 M CB -0.650 31.939 32.600 -0.018 0.000 1.934 116 M HN 0.740 nan 8.290 nan 0.000 0.461 117 N N 1.989 120.639 118.700 -0.084 0.000 2.948 117 N HA -0.140 4.601 4.740 0.001 0.000 0.239 117 N C -1.412 174.041 175.510 -0.093 0.000 0.954 117 N CA 1.055 54.035 53.050 -0.116 0.000 0.941 117 N CB -1.190 37.253 38.487 -0.074 0.000 1.101 117 N HN 0.489 nan 8.380 nan 0.000 0.579 118 V N -0.217 119.667 119.914 -0.050 0.000 2.498 118 V HA 0.853 4.973 4.120 0.001 0.000 0.283 118 V C -0.217 175.880 176.094 0.004 0.000 1.015 118 V CA -0.226 62.086 62.300 0.019 0.000 0.867 118 V CB 1.587 33.479 31.823 0.114 0.000 1.025 118 V HN 0.376 nan 8.190 nan 0.000 0.441 119 A N 6.437 129.175 122.820 -0.136 0.000 2.594 119 A HA 0.981 5.301 4.320 0.001 0.000 0.296 119 A C -3.328 174.115 177.584 -0.234 0.000 1.061 119 A CA -1.198 50.590 52.037 -0.415 0.000 0.689 119 A CB 2.431 21.281 19.000 -0.249 0.000 1.280 119 A HN 0.445 nan 8.150 nan 0.000 0.406 120 P HA 0.538 nan 4.420 nan 0.000 0.279 120 P C -0.195 177.153 177.300 0.079 0.000 1.252 120 P CA -0.074 62.975 63.100 -0.084 0.000 0.811 120 P CB 1.500 33.109 31.700 -0.151 0.000 1.035 121 A N 1.408 124.265 122.820 0.062 0.000 2.302 121 A HA 0.388 4.709 4.320 0.001 0.000 0.285 121 A C 0.110 177.610 177.584 -0.140 0.000 1.105 121 A CA -0.410 51.498 52.037 -0.216 0.000 0.816 121 A CB -0.125 18.601 19.000 -0.457 0.000 1.067 121 A HN 0.621 nan 8.150 nan 0.000 0.489 122 C N 2.081 121.241 119.300 -0.235 0.000 2.585 122 C HA 0.413 4.873 4.460 0.001 0.000 0.406 122 C C 1.037 176.082 174.990 0.092 0.000 1.312 122 C CA -0.370 58.567 59.018 -0.134 0.000 1.924 122 C CB -1.276 26.198 27.740 -0.443 0.000 2.578 122 C HN 0.739 nan 8.230 nan 0.000 0.580 123 L N 2.162 123.479 121.223 0.156 0.000 2.600 123 L HA 0.383 4.724 4.340 0.001 0.000 0.221 123 L C 0.744 177.803 176.870 0.314 0.000 1.197 123 L CA -0.088 54.883 54.840 0.218 0.000 0.838 123 L CB 0.165 42.315 42.059 0.153 0.000 1.474 123 L HN 0.612 nan 8.230 nan 0.000 0.514 124 E N 0.400 120.657 120.200 0.096 0.000 2.191 124 E HA 0.147 4.498 4.350 0.001 0.000 0.274 124 E C 0.310 176.973 176.600 0.105 0.000 0.948 124 E CA -0.458 55.986 56.400 0.073 0.000 0.802 124 E CB 1.819 31.523 29.700 0.006 0.000 1.137 124 E HN 0.451 nan 8.360 nan 0.000 0.397 125 R N 3.271 123.810 120.500 0.065 0.000 2.082 125 R HA -0.167 4.174 4.340 0.001 0.000 0.234 125 R C 0.873 177.176 176.300 0.005 0.000 1.136 125 R CA 2.172 58.292 56.100 0.034 0.000 0.935 125 R CB -0.034 30.280 30.300 0.025 0.000 0.842 125 R HN 0.518 nan 8.270 nan 0.000 0.430 126 D N -0.605 119.805 120.400 0.017 0.000 2.144 126 D HA -0.199 4.442 4.640 0.001 0.000 0.199 126 D C 1.494 177.782 176.300 -0.021 0.000 0.984 126 D CA 1.081 55.074 54.000 -0.011 0.000 0.834 126 D CB -0.443 40.358 40.800 0.001 0.000 0.955 126 D HN 0.418 nan 8.370 nan 0.000 0.465 127 W N 1.950 123.150 121.300 -0.167 0.000 2.388 127 W HA -0.048 4.612 4.660 0.001 0.000 0.294 127 W C 2.357 178.701 176.519 -0.291 0.000 1.212 127 W CA 1.966 59.171 57.345 -0.233 0.000 1.271 127 W CB -0.181 29.125 29.460 -0.257 0.000 1.126 127 W HN -0.050 nan 8.180 nan 0.000 0.535 128 A N 0.317 123.034 122.820 -0.172 0.000 1.877 128 A HA -0.231 4.089 4.320 0.001 0.000 0.216 128 A C 1.932 179.253 177.584 -0.437 0.000 1.186 128 A CA 1.914 53.725 52.037 -0.376 0.000 0.620 128 A CB -0.863 18.056 19.000 -0.134 0.000 0.822 128 A HN 0.295 nan 8.150 nan 0.000 0.443 129 E N 0.558 120.578 120.200 -0.299 0.000 2.077 129 E HA -0.122 4.228 4.350 0.001 0.000 0.193 129 E C 1.910 178.303 176.600 -0.345 0.000 0.989 129 E CA 1.488 57.716 56.400 -0.285 0.000 0.800 129 E CB -0.465 29.120 29.700 -0.191 0.000 0.746 129 E HN 0.685 nan 8.360 nan 0.000 0.452 130 S N 0.452 115.929 115.700 -0.371 0.000 2.767 130 S HA 0.091 4.562 4.470 0.001 0.000 0.253 130 S C 0.997 175.304 174.600 -0.488 0.000 1.082 130 S CA -0.091 57.893 58.200 -0.360 0.000 1.148 130 S CB -0.066 62.967 63.200 -0.278 0.000 0.808 130 S HN 0.098 nan 8.310 nan 0.000 0.466 131 M N 0.235 119.479 119.600 -0.593 0.000 2.835 131 M HA -0.210 4.270 4.480 0.001 0.000 0.161 131 M C 1.212 176.993 176.300 -0.865 0.000 0.676 131 M CA 2.084 56.890 55.300 -0.823 0.000 0.607 131 M CB -3.297 28.939 32.600 -0.606 0.000 2.212 131 M HN 0.811 nan 8.290 nan 0.000 0.291 132 T N -3.453 110.748 114.554 -0.589 0.000 3.069 132 T HA 0.217 4.568 4.350 0.001 0.000 0.252 132 T C 0.826 175.339 174.700 -0.311 0.000 1.053 132 T CA -0.139 61.709 62.100 -0.421 0.000 0.964 132 T CB 0.559 69.242 68.868 -0.309 0.000 1.005 132 T HN 0.336 nan 8.240 nan 0.000 0.532 133 Q N 1.681 121.300 119.800 -0.302 0.000 2.454 133 Q HA 0.215 4.556 4.340 0.001 0.000 0.247 133 Q C 1.302 177.330 176.000 0.046 0.000 1.028 133 Q CA 0.068 55.828 55.803 -0.072 0.000 0.910 133 Q CB 1.264 30.030 28.738 0.048 0.000 1.276 133 Q HN 0.412 nan 8.270 nan 0.000 0.489 134 K N 0.245 120.701 120.400 0.092 0.000 2.057 134 K HA -0.087 4.234 4.320 0.001 0.000 0.206 134 K C 0.519 177.255 176.600 0.227 0.000 1.050 134 K CA 1.427 57.789 56.287 0.124 0.000 0.935 134 K CB 0.278 32.814 32.500 0.061 0.000 0.715 134 K HN 0.771 nan 8.250 nan 0.000 0.439 135 T N -3.086 111.584 114.554 0.194 0.000 2.865 135 T HA 0.712 5.062 4.350 0.001 0.000 0.294 135 T C -0.090 174.607 174.700 -0.005 0.000 1.119 135 T CA -0.734 61.401 62.100 0.057 0.000 1.007 135 T CB 2.034 70.909 68.868 0.013 0.000 1.225 135 T HN 0.168 nan 8.240 nan 0.000 0.515 136 G N -0.137 108.520 108.800 -0.237 0.000 2.798 136 G HA2 0.676 4.636 3.960 0.001 0.000 0.286 136 G HA3 0.676 4.636 3.960 0.001 0.000 0.286 136 G C -1.600 173.076 174.900 -0.374 0.000 1.389 136 G CA -0.941 43.933 45.100 -0.376 0.000 0.894 136 G HN 0.749 nan 8.290 nan 0.000 0.488 137 I N 0.848 121.177 120.570 -0.403 0.000 2.436 137 I HA 0.445 4.616 4.170 0.001 0.000 0.289 137 I C -0.411 175.586 176.117 -0.201 0.000 1.010 137 I CA -0.864 60.325 61.300 -0.184 0.000 1.098 137 I CB 1.108 39.111 38.000 0.004 0.000 1.266 137 I HN 0.258 nan 8.210 nan 0.000 0.434 138 V N 6.610 126.477 119.914 -0.079 0.000 2.667 138 V HA 0.825 4.945 4.120 0.001 0.000 0.308 138 V C -0.155 175.973 176.094 0.057 0.000 1.048 138 V CA -0.048 62.284 62.300 0.055 0.000 0.928 138 V CB 2.078 34.017 31.823 0.193 0.000 1.004 138 V HN 0.984 nan 8.190 nan 0.000 0.444 139 S N 3.672 119.419 115.700 0.078 0.000 2.588 139 S HA 1.034 5.504 4.470 0.001 0.000 0.275 139 S C -0.372 174.228 174.600 0.001 0.000 1.130 139 S CA -0.155 58.051 58.200 0.010 0.000 0.855 139 S CB 1.774 64.968 63.200 -0.011 0.000 1.116 139 S HN 1.925 nan 8.310 nan 0.000 0.472 140 G N -0.314 108.427 108.800 -0.099 0.000 2.315 140 G HA2 0.445 4.406 3.960 0.001 0.000 0.294 140 G HA3 0.445 4.406 3.960 0.001 0.000 0.294 140 G C -1.309 173.460 174.900 -0.218 0.000 1.300 140 G CA -0.824 44.225 45.100 -0.084 0.000 0.843 140 G HN 0.570 nan 8.290 nan 0.000 0.527 141 F N 1.534 121.490 119.950 0.009 0.000 2.639 141 F HA 0.409 4.937 4.527 0.001 0.000 0.302 141 F C 1.782 177.594 175.800 0.020 0.000 1.097 141 F CA 0.281 58.287 58.000 0.010 0.000 1.294 141 F CB 0.854 39.855 39.000 0.002 0.000 1.027 141 F HN 0.643 nan 8.300 nan 0.000 0.550 142 G N 0.343 109.234 108.800 0.151 0.000 2.611 142 G HA2 0.257 4.218 3.960 0.001 0.000 0.273 142 G HA3 0.257 4.218 3.960 0.001 0.000 0.273 142 G C 0.062 175.017 174.900 0.091 0.000 1.305 142 G CA -0.755 44.415 45.100 0.115 0.000 1.010 142 G HN 0.126 nan 8.290 nan 0.000 0.509 143 R N -1.225 119.321 120.500 0.077 0.000 2.697 143 R HA 0.085 4.425 4.340 0.001 0.000 0.265 143 R C 1.499 177.837 176.300 0.062 0.000 1.009 143 R CA 0.889 57.032 56.100 0.071 0.000 1.099 143 R CB 0.201 30.537 30.300 0.060 0.000 0.965 143 R HN 0.658 nan 8.270 nan 0.000 0.428 144 T N -2.245 112.357 114.554 0.080 0.000 3.060 144 T HA 0.035 4.386 4.350 0.001 0.000 0.249 144 T C 0.565 175.340 174.700 0.125 0.000 1.079 144 T CA 0.211 62.358 62.100 0.079 0.000 1.013 144 T CB -0.046 68.865 68.868 0.073 0.000 0.975 144 T HN 0.667 nan 8.240 nan 0.000 0.518 148 K N 1.009 121.461 120.400 0.087 0.000 2.367 148 K HA 0.267 4.588 4.320 0.001 0.000 0.194 148 K C 0.818 177.524 176.600 0.176 0.000 1.027 148 K CA 0.650 57.037 56.287 0.167 0.000 1.075 148 K CB 0.985 33.607 32.500 0.203 0.000 0.845 148 K HN 0.191 nan 8.250 nan 0.000 0.529 149 G N 0.853 109.798 108.800 0.243 0.000 2.504 149 G HA2 0.135 4.095 3.960 0.001 0.000 0.257 149 G HA3 0.135 4.095 3.960 0.001 0.000 0.257 149 G C -0.422 174.538 174.900 0.101 0.000 1.451 149 G CA -0.420 44.772 45.100 0.153 0.000 1.059 149 G HN 0.030 nan 8.290 nan 0.000 0.550 150 E N -0.310 119.940 120.200 0.084 0.000 2.283 150 E HA 0.190 4.541 4.350 0.001 0.000 0.267 150 E C -0.101 176.547 176.600 0.080 0.000 1.045 150 E CA -0.292 56.151 56.400 0.072 0.000 0.884 150 E CB 1.197 30.932 29.700 0.058 0.000 1.106 150 E HN 0.334 nan 8.360 nan 0.000 0.408 151 Q N 0.736 120.586 119.800 0.082 0.000 2.392 151 Q HA 0.053 4.394 4.340 0.001 0.000 0.262 151 Q C -0.223 175.842 176.000 0.108 0.000 1.003 151 Q CA 0.161 56.023 55.803 0.100 0.000 0.888 151 Q CB 1.104 29.905 28.738 0.105 0.000 1.260 151 Q HN 0.301 nan 8.270 nan 0.000 0.435 152 S N 0.432 116.211 115.700 0.132 0.000 2.528 152 S HA 0.038 4.509 4.470 0.001 0.000 0.277 152 S C 1.175 175.900 174.600 0.209 0.000 1.297 152 S CA -0.250 58.031 58.200 0.134 0.000 1.052 152 S CB 0.580 63.838 63.200 0.096 0.000 0.917 152 S HN 0.713 nan 8.310 nan 0.000 0.492 153 T N 2.924 117.572 114.554 0.157 0.000 3.085 153 T HA 0.185 4.536 4.350 0.001 0.000 0.263 153 T C 0.572 175.433 174.700 0.268 0.000 1.127 153 T CA 0.238 62.443 62.100 0.175 0.000 1.103 153 T CB -0.032 68.894 68.868 0.096 0.000 0.921 153 T HN 0.403 nan 8.240 nan 0.000 0.510 154 R N 0.919 121.543 120.500 0.206 0.000 2.589 154 R HA 0.543 4.883 4.340 0.001 0.000 0.293 154 R C -0.751 175.468 176.300 -0.135 0.000 0.963 154 R CA -1.507 54.663 56.100 0.116 0.000 0.905 154 R CB 1.291 31.608 30.300 0.027 0.000 1.144 154 R HN 0.233 nan 8.270 nan 0.000 0.459 155 L N 2.363 123.347 121.223 -0.398 0.000 2.462 155 L HA 0.176 4.517 4.340 0.001 0.000 0.272 155 L C -0.261 176.368 176.870 -0.401 0.000 1.166 155 L CA 0.886 55.206 54.840 -0.867 0.000 0.880 155 L CB 0.139 41.722 42.059 -0.793 0.000 1.142 155 L HN 0.402 nan 8.230 nan 0.000 0.473 156 K N 6.498 126.689 120.400 -0.349 0.000 2.208 156 K HA 0.698 5.019 4.320 0.001 0.000 0.247 156 K C -0.682 175.832 176.600 -0.143 0.000 0.953 156 K CA -0.755 55.425 56.287 -0.179 0.000 0.837 156 K CB 1.991 34.425 32.500 -0.111 0.000 1.131 156 K HN 0.750 nan 8.250 nan 0.000 0.431 157 M N 0.668 120.214 119.600 -0.090 0.000 2.658 157 M HA 0.699 5.179 4.480 0.001 0.000 0.295 157 M C -1.575 174.710 176.300 -0.026 0.000 1.248 157 M CA -1.316 53.953 55.300 -0.053 0.000 0.843 157 M CB 1.837 34.404 32.600 -0.055 0.000 1.749 157 M HN 0.449 nan 8.290 nan 0.000 0.464 158 L N 0.862 122.080 121.223 -0.009 0.000 2.543 158 L HA 0.482 4.822 4.340 0.001 0.000 0.265 158 L C -1.370 175.497 176.870 -0.006 0.000 0.945 158 L CA 0.001 54.842 54.840 0.002 0.000 0.869 158 L CB 2.437 44.507 42.059 0.018 0.000 1.294 158 L HN 0.958 nan 8.230 nan 0.000 0.405 159 E N 3.323 123.521 120.200 -0.003 0.000 2.259 159 E HA 0.561 4.912 4.350 0.001 0.000 0.281 159 E C -1.099 175.491 176.600 -0.017 0.000 1.037 159 E CA -0.527 55.864 56.400 -0.014 0.000 0.854 159 E CB 1.007 30.710 29.700 0.005 0.000 1.051 159 E HN 0.549 nan 8.360 nan 0.000 0.409 160 V N 2.557 122.438 119.914 -0.056 0.000 2.531 160 V HA 0.567 4.687 4.120 0.001 0.000 0.301 160 V C -2.653 173.397 176.094 -0.074 0.000 1.034 160 V CA -2.821 59.456 62.300 -0.037 0.000 0.865 160 V CB 1.273 33.089 31.823 -0.011 0.000 0.995 160 V HN 0.578 nan 8.190 nan 0.000 0.424 161 P HA 0.280 nan 4.420 nan 0.000 0.271 161 P C -0.845 176.445 177.300 -0.017 0.000 1.216 161 P CA 0.107 63.210 63.100 0.005 0.000 0.776 161 P CB 0.142 31.868 31.700 0.043 0.000 0.881 162 Y N 0.818 121.131 120.300 0.022 0.000 2.610 162 Y HA 0.130 4.681 4.550 0.001 0.000 0.332 162 Y C 0.923 176.791 175.900 -0.053 0.000 1.201 162 Y CA 0.673 58.775 58.100 0.003 0.000 1.465 162 Y CB 0.142 38.568 38.460 -0.057 0.000 1.283 162 Y HN 0.065 nan 8.280 nan 0.000 0.563 163 V N 3.533 123.480 119.914 0.055 0.000 2.555 163 V HA 0.111 4.231 4.120 0.001 0.000 0.302 163 V C -0.353 175.670 176.094 -0.118 0.000 1.038 163 V CA -1.365 60.838 62.300 -0.161 0.000 0.887 163 V CB 1.793 33.295 31.823 -0.534 0.000 0.991 163 V HN 0.748 nan 8.190 nan 0.000 0.434 164 D N 2.764 123.088 120.400 -0.127 0.000 2.493 164 D HA -0.010 4.631 4.640 0.001 0.000 0.240 164 D C 1.364 177.615 176.300 -0.081 0.000 1.142 164 D CA 0.277 54.227 54.000 -0.082 0.000 0.872 164 D CB 0.694 41.454 40.800 -0.068 0.000 1.173 164 D HN 0.538 nan 8.370 nan 0.000 0.467 165 R N 3.122 123.597 120.500 -0.042 0.000 2.105 165 R HA -0.178 4.163 4.340 0.001 0.000 0.239 165 R C 1.146 177.438 176.300 -0.013 0.000 1.135 165 R CA 1.398 57.487 56.100 -0.018 0.000 0.967 165 R CB -0.024 30.274 30.300 -0.004 0.000 0.861 165 R HN 0.570 nan 8.270 nan 0.000 0.442 166 N N -0.211 118.480 118.700 -0.016 0.000 2.250 166 N HA -0.065 4.676 4.740 0.001 0.000 0.181 166 N C 1.711 177.227 175.510 0.010 0.000 1.017 166 N CA 1.283 54.334 53.050 0.001 0.000 0.866 166 N CB -0.093 38.392 38.487 -0.003 0.000 0.985 166 N HN 0.134 nan 8.380 nan 0.000 0.429 167 S N 0.811 116.507 115.700 -0.007 0.000 2.370 167 S HA -0.138 4.332 4.470 0.001 0.000 0.226 167 S C 2.266 176.903 174.600 0.061 0.000 1.033 167 S CA 0.696 58.908 58.200 0.020 0.000 1.011 167 S CB -0.456 62.732 63.200 -0.021 0.000 0.852 167 S HN 0.474 nan 8.310 nan 0.000 0.457 168 c N 2.037 120.624 118.600 -0.022 0.000 2.432 168 c HA -0.045 4.526 4.570 0.001 0.000 0.277 168 c C 2.530 176.685 174.090 0.108 0.000 1.249 168 c CA 0.914 57.271 56.329 0.046 0.000 1.725 168 c CB -1.122 41.361 42.510 -0.045 0.000 2.028 168 c HN 0.543 nan 8.230 nan 0.000 0.477 169 K N 0.186 120.628 120.400 0.070 0.000 2.074 169 K HA -0.167 4.154 4.320 0.001 0.000 0.209 169 K C 1.880 178.527 176.600 0.078 0.000 1.048 169 K CA 1.567 57.901 56.287 0.080 0.000 0.926 169 K CB -0.375 32.159 32.500 0.056 0.000 0.713 169 K HN 0.536 nan 8.250 nan 0.000 0.444 170 L N 1.002 122.267 121.223 0.070 0.000 2.131 170 L HA -0.189 4.151 4.340 0.001 0.000 0.210 170 L C 2.577 179.488 176.870 0.069 0.000 1.092 170 L CA 1.421 56.296 54.840 0.059 0.000 0.759 170 L CB -0.499 41.593 42.059 0.055 0.000 0.903 170 L HN 0.301 nan 8.230 nan 0.000 0.435 171 S N -2.316 113.453 115.700 0.115 0.000 2.489 171 S HA -0.040 4.430 4.470 0.001 0.000 0.228 171 S C 1.112 175.761 174.600 0.082 0.000 0.995 171 S CA 0.087 58.351 58.200 0.106 0.000 0.934 171 S CB -0.034 63.283 63.200 0.196 0.000 0.771 171 S HN 0.248 nan 8.310 nan 0.000 0.522 172 S N 0.515 116.281 115.700 0.110 0.000 2.508 172 S HA 0.477 4.947 4.470 0.001 0.000 0.284 172 S C 0.863 175.491 174.600 0.047 0.000 1.192 172 S CA -0.644 57.646 58.200 0.150 0.000 1.070 172 S CB 1.259 64.612 63.200 0.255 0.000 1.004 172 S HN 0.357 nan 8.310 nan 0.000 0.493 173 S N 3.493 119.159 115.700 -0.057 0.000 2.453 173 S HA 0.149 4.620 4.470 0.001 0.000 0.231 173 S C -0.184 174.052 174.600 -0.607 0.000 1.005 173 S CA 0.810 58.762 58.200 -0.414 0.000 0.949 173 S CB -0.247 62.526 63.200 -0.711 0.000 0.774 173 S HN 0.661 nan 8.310 nan 0.000 0.510 174 F N -0.039 119.956 119.950 0.075 0.000 2.598 174 F HA 0.528 5.055 4.527 0.001 0.000 0.327 174 F C 0.112 175.974 175.800 0.103 0.000 1.057 174 F CA -1.567 56.442 58.000 0.015 0.000 0.957 174 F CB 0.569 39.463 39.000 -0.177 0.000 1.278 174 F HN -0.179 nan 8.300 nan 0.000 0.484 175 I N 3.552 124.273 120.570 0.251 0.000 2.598 175 I HA 0.010 4.181 4.170 0.001 0.000 0.284 175 I C -0.411 175.854 176.117 0.247 0.000 1.140 175 I CA 0.189 61.599 61.300 0.183 0.000 1.420 175 I CB 0.129 38.199 38.000 0.117 0.000 1.387 175 I HN 0.177 nan 8.210 nan 0.000 0.553 176 I N 6.486 127.183 120.570 0.210 0.000 2.304 176 I HA 0.163 4.333 4.170 0.001 0.000 0.291 176 I C 0.798 176.987 176.117 0.119 0.000 1.018 176 I CA -0.217 61.205 61.300 0.202 0.000 1.260 176 I CB 0.599 38.684 38.000 0.141 0.000 1.390 176 I HN 0.575 nan 8.210 nan 0.000 0.475 177 T N 2.616 117.232 114.554 0.103 0.000 2.862 177 T HA 0.241 4.592 4.350 0.001 0.000 0.276 177 T C 1.133 175.834 174.700 0.002 0.000 0.974 177 T CA -0.592 61.525 62.100 0.029 0.000 0.966 177 T CB 1.081 69.933 68.868 -0.027 0.000 1.072 177 T HN 0.659 nan 8.240 nan 0.000 0.538 178 Q N 0.748 120.522 119.800 -0.044 0.000 2.297 178 Q HA -0.152 4.188 4.340 0.001 0.000 0.208 178 Q C 0.963 176.908 176.000 -0.091 0.000 0.981 178 Q CA 1.396 57.161 55.803 -0.063 0.000 0.876 178 Q CB -0.463 28.225 28.738 -0.083 0.000 0.921 178 Q HN 0.594 nan 8.270 nan 0.000 0.446 179 N N -0.037 118.583 118.700 -0.133 0.000 2.370 179 N HA 0.198 4.939 4.740 0.001 0.000 0.198 179 N C -0.346 175.219 175.510 0.092 0.000 1.156 179 N CA 0.471 53.467 53.050 -0.090 0.000 0.839 179 N CB 0.305 38.664 38.487 -0.214 0.000 0.989 179 N HN 0.379 nan 8.380 nan 0.000 0.468 180 M N 0.085 119.739 119.600 0.091 0.000 2.591 180 M HA 0.477 4.958 4.480 0.001 0.000 0.306 180 M C -1.050 175.356 176.300 0.177 0.000 1.190 180 M CA -1.060 54.302 55.300 0.104 0.000 0.889 180 M CB 2.476 35.126 32.600 0.083 0.000 1.728 180 M HN -0.049 nan 8.290 nan 0.000 0.458 181 F N -0.944 119.018 119.950 0.019 0.000 2.643 181 F HA 0.884 5.412 4.527 0.001 0.000 0.314 181 F C -1.566 174.239 175.800 0.008 0.000 1.096 181 F CA -1.273 56.727 58.000 0.000 0.000 0.953 181 F CB 0.898 39.902 39.000 0.007 0.000 1.345 181 F HN 0.529 nan 8.300 nan 0.000 0.468 182 c N 1.911 120.576 118.600 0.108 0.000 2.435 182 c HA 1.015 5.585 4.570 0.001 0.000 0.333 182 c C 0.039 174.170 174.090 0.069 0.000 1.202 182 c CA -0.191 56.125 56.329 -0.021 0.000 1.830 182 c CB 0.551 43.003 42.510 -0.096 0.000 2.326 182 c HN 1.153 nan 8.230 nan 0.000 0.507 183 A N 1.429 124.289 122.820 0.068 0.000 2.604 183 A HA 0.978 5.298 4.320 0.001 0.000 0.295 183 A C -0.177 177.501 177.584 0.157 0.000 1.067 183 A CA 0.393 52.451 52.037 0.034 0.000 0.683 183 A CB 1.087 19.958 19.000 -0.215 0.000 1.281 183 A HN 2.455 nan 8.150 nan 0.000 0.407 184 G N -0.265 108.613 108.800 0.129 0.000 2.301 184 G HA2 0.315 4.275 3.960 0.001 0.000 0.194 184 G HA3 0.315 4.275 3.960 0.001 0.000 0.194 184 G C 1.065 176.110 174.900 0.241 0.000 1.266 184 G CA 0.750 45.961 45.100 0.185 0.000 1.210 184 G HN 2.258 nan 8.290 nan 0.000 0.524 185 T N -0.493 114.035 114.554 -0.042 0.000 2.814 185 T HA -0.241 4.110 4.350 0.001 0.000 0.264 185 T C 1.251 175.942 174.700 -0.015 0.000 1.050 185 T CA 2.392 64.470 62.100 -0.037 0.000 1.147 185 T CB -0.388 68.468 68.868 -0.019 0.000 0.833 185 T HN 0.775 nan 8.240 nan 0.000 0.498 186 K N 1.548 121.950 120.400 0.004 0.000 2.489 186 K HA -0.035 4.286 4.320 0.001 0.000 0.278 186 K C 0.136 176.741 176.600 0.008 0.000 1.000 186 K CA -0.029 56.266 56.287 0.013 0.000 1.012 186 K CB 0.310 32.825 32.500 0.025 0.000 0.903 186 K HN 0.212 nan 8.250 nan 0.000 0.485 187 Q N 4.033 123.840 119.800 0.013 0.000 3.181 187 Q HA 0.100 4.441 4.340 0.001 0.000 0.293 187 Q C -0.993 175.018 176.000 0.019 0.000 1.406 187 Q CA 0.494 56.305 55.803 0.014 0.000 1.026 187 Q CB 0.185 28.938 28.738 0.026 0.000 1.630 187 Q HN 0.521 nan 8.270 nan 0.000 0.553 188 E N 0.839 121.050 120.200 0.017 0.000 2.308 188 E HA 0.500 4.851 4.350 0.001 0.000 0.275 188 E C -1.310 175.307 176.600 0.029 0.000 0.890 188 E CA -0.532 55.882 56.400 0.024 0.000 0.754 188 E CB 1.967 31.684 29.700 0.029 0.000 1.207 188 E HN 0.099 nan 8.360 nan 0.000 0.426 189 D N 0.211 120.629 120.400 0.030 0.000 2.926 189 D HA 0.366 5.007 4.640 0.001 0.000 0.282 189 D C -1.550 174.771 176.300 0.036 0.000 1.201 189 D CA -0.314 53.709 54.000 0.039 0.000 0.735 189 D CB 1.251 42.054 40.800 0.004 0.000 1.257 189 D HN 0.460 nan 8.370 nan 0.000 0.428 190 A N -0.048 122.797 122.820 0.043 0.000 2.296 190 A HA 0.708 5.029 4.320 0.001 0.000 0.264 190 A C 0.172 177.749 177.584 -0.012 0.000 1.097 190 A CA -0.010 52.041 52.037 0.024 0.000 0.811 190 A CB 0.628 19.636 19.000 0.013 0.000 1.072 190 A HN 0.681 nan 8.150 nan 0.000 0.495 191 c N -1.627 116.972 118.600 -0.002 0.000 3.292 191 c HA 0.594 5.164 4.570 0.001 0.000 0.369 191 c C -0.525 173.575 174.090 0.018 0.000 1.664 191 c CA -0.434 55.890 56.329 -0.008 0.000 1.204 191 c CB 1.162 43.665 42.510 -0.010 0.000 1.978 191 c HN 1.054 nan 8.230 nan 0.000 0.435 192 Q N 0.639 120.453 119.800 0.023 0.000 2.263 192 Q HA 0.427 4.768 4.340 0.001 0.000 0.289 192 Q C 0.872 176.920 176.000 0.080 0.000 1.061 192 Q CA 2.158 57.994 55.803 0.054 0.000 0.927 192 Q CB 0.133 28.900 28.738 0.049 0.000 1.154 192 Q HN 1.778 nan 8.270 nan 0.000 0.378 193 G N 4.010 112.873 108.800 0.106 0.000 2.232 193 G HA2 -0.205 3.756 3.960 0.001 0.000 0.226 193 G HA3 -0.205 3.756 3.960 0.001 0.000 0.226 193 G C 0.484 175.443 174.900 0.099 0.000 0.996 193 G CA 0.205 45.373 45.100 0.114 0.000 0.626 193 G HN 0.656 nan 8.290 nan 0.000 0.509 194 D N 0.959 121.410 120.400 0.086 0.000 2.346 194 D HA 0.206 4.846 4.640 0.001 0.000 0.206 194 D C 1.381 177.724 176.300 0.072 0.000 1.001 194 D CA 0.648 54.694 54.000 0.076 0.000 0.871 194 D CB 0.157 40.992 40.800 0.057 0.000 0.943 194 D HN 0.334 nan 8.370 nan 0.000 0.518 195 S N -0.559 115.200 115.700 0.098 0.000 2.561 195 S HA 0.238 4.708 4.470 0.001 0.000 0.294 195 S C 1.559 176.182 174.600 0.038 0.000 1.294 195 S CA 1.026 59.313 58.200 0.146 0.000 1.055 195 S CB 0.773 64.206 63.200 0.389 0.000 0.819 195 S HN 0.501 nan 8.310 nan 0.000 0.503 196 G N 2.119 110.928 108.800 0.016 0.000 2.253 196 G HA2 -0.198 3.762 3.960 0.001 0.000 0.251 196 G HA3 -0.198 3.762 3.960 0.001 0.000 0.251 196 G C 0.448 175.367 174.900 0.032 0.000 0.998 196 G CA 0.120 45.191 45.100 -0.048 0.000 0.621 196 G HN 1.129 nan 8.290 nan 0.000 0.524 197 G N 0.598 109.441 108.800 0.072 0.000 2.588 197 G HA2 0.629 4.590 3.960 0.001 0.000 0.281 197 G HA3 0.629 4.590 3.960 0.001 0.000 0.281 197 G C -2.320 172.683 174.900 0.173 0.000 1.236 197 G CA -0.487 44.681 45.100 0.115 0.000 0.969 197 G HN 0.298 nan 8.290 nan 0.000 0.504 198 P HA 0.152 nan 4.420 nan 0.000 0.279 198 P C -0.831 176.628 177.300 0.264 0.000 1.239 198 P CA -0.046 63.188 63.100 0.223 0.000 0.789 198 P CB 0.931 32.780 31.700 0.248 0.000 0.933 199 H N 2.897 122.066 119.070 0.166 0.000 2.646 199 H HA 0.466 5.023 4.556 0.001 0.000 0.328 199 H C -1.255 174.119 175.328 0.076 0.000 0.998 199 H CA -0.726 55.387 56.048 0.110 0.000 1.225 199 H CB 1.178 30.986 29.762 0.077 0.000 1.457 199 H HN 0.202 nan 8.280 nan 0.000 0.505 200 V N 2.743 122.589 119.914 -0.113 0.000 2.864 200 V HA 0.675 4.795 4.120 0.001 0.000 0.314 200 V C -0.348 175.748 176.094 0.003 0.000 1.073 200 V CA -0.731 61.557 62.300 -0.021 0.000 0.956 200 V CB 1.890 33.595 31.823 -0.197 0.000 1.023 200 V HN 0.736 nan 8.190 nan 0.000 0.435 201 T N 3.316 117.961 114.554 0.153 0.000 2.812 201 T HA 0.487 4.838 4.350 0.001 0.000 0.282 201 T C -0.293 174.498 174.700 0.153 0.000 0.990 201 T CA -0.422 61.779 62.100 0.168 0.000 0.960 201 T CB 1.242 70.249 68.868 0.232 0.000 0.948 201 T HN 0.914 nan 8.240 nan 0.000 0.438 202 R N 2.917 123.397 120.500 -0.033 0.000 2.298 202 R HA 0.392 4.733 4.340 0.001 0.000 0.310 202 R C -1.304 175.012 176.300 0.026 0.000 1.068 202 R CA -0.365 55.523 56.100 -0.354 0.000 0.957 202 R CB 0.266 30.174 30.300 -0.653 0.000 1.003 202 R HN 0.536 nan 8.270 nan 0.000 0.454 203 F N 6.241 126.220 119.950 0.050 0.000 2.427 203 F HA 0.283 4.811 4.527 0.001 0.000 0.348 203 F C 0.240 176.104 175.800 0.107 0.000 1.125 203 F CA -0.295 57.777 58.000 0.120 0.000 0.989 203 F CB 0.762 39.920 39.000 0.263 0.000 1.165 203 F HN 0.813 nan 8.300 nan 0.000 0.442 204 K N 1.986 122.003 120.400 -0.637 0.000 1.902 204 K HA -0.300 4.020 4.320 0.001 0.000 0.144 204 K C 0.394 176.883 176.600 -0.186 0.000 0.912 204 K CA 2.197 58.234 56.287 -0.417 0.000 0.315 204 K CB -0.928 31.329 32.500 -0.405 0.000 0.723 204 K HN 0.787 nan 8.250 nan 0.000 0.785 205 D N 1.046 121.397 120.400 -0.080 0.000 2.368 205 D HA 0.097 4.737 4.640 0.001 0.000 0.218 205 D C -0.223 176.059 176.300 -0.030 0.000 1.112 205 D CA 0.280 54.255 54.000 -0.042 0.000 0.834 205 D CB 0.392 41.190 40.800 -0.003 0.000 0.953 205 D HN 0.269 nan 8.370 nan 0.000 0.505 206 T N -0.101 114.419 114.554 -0.058 0.000 2.893 206 T HA 0.354 4.705 4.350 0.001 0.000 0.293 206 T C -1.213 173.306 174.700 -0.302 0.000 1.027 206 T CA -0.553 61.464 62.100 -0.138 0.000 0.988 206 T CB 1.504 70.267 68.868 -0.175 0.000 1.043 206 T HN -0.102 nan 8.240 nan 0.000 0.461 207 Y N 1.399 121.505 120.300 -0.323 0.000 2.331 207 Y HA 0.603 5.153 4.550 0.001 0.000 0.338 207 Y C -0.482 175.079 175.900 -0.566 0.000 0.976 207 Y CA -0.903 56.988 58.100 -0.349 0.000 1.137 207 Y CB 0.810 38.939 38.460 -0.552 0.000 1.172 207 Y HN 0.536 nan 8.280 nan 0.000 0.478 208 F N 2.028 121.965 119.950 -0.021 0.000 2.469 208 F HA 0.440 4.968 4.527 0.001 0.000 0.332 208 F C -0.104 175.680 175.800 -0.026 0.000 1.103 208 F CA -1.269 56.728 58.000 -0.004 0.000 0.979 208 F CB 1.433 40.497 39.000 0.107 0.000 1.137 208 F HN 0.140 nan 8.300 nan 0.000 0.463 209 V N 3.389 123.379 119.914 0.128 0.000 2.479 209 V HA 0.174 4.294 4.120 0.001 0.000 0.281 209 V C 0.592 176.816 176.094 0.215 0.000 1.031 209 V CA 0.735 63.102 62.300 0.112 0.000 1.038 209 V CB 0.590 32.457 31.823 0.074 0.000 0.981 209 V HN 1.014 nan 8.190 nan 0.000 0.478 210 T N 2.828 117.549 114.554 0.278 0.000 2.959 210 T HA 0.490 4.841 4.350 0.001 0.000 0.254 210 T C 0.631 175.533 174.700 0.337 0.000 1.003 210 T CA 0.376 62.638 62.100 0.270 0.000 0.950 210 T CB 0.511 69.546 68.868 0.278 0.000 1.090 210 T HN 1.109 nan 8.240 nan 0.000 0.503 211 G N 0.498 109.548 108.800 0.416 0.000 2.684 211 G HA2 0.680 4.641 3.960 0.001 0.000 0.290 211 G HA3 0.680 4.641 3.960 0.001 0.000 0.290 211 G C -1.961 173.151 174.900 0.353 0.000 1.425 211 G CA -1.010 44.339 45.100 0.416 0.000 0.822 211 G HN 0.320 nan 8.290 nan 0.000 0.482 212 I N 0.735 121.482 120.570 0.295 0.000 2.436 212 I HA 0.265 4.436 4.170 0.001 0.000 0.289 212 I C 0.076 176.303 176.117 0.184 0.000 1.010 212 I CA -1.047 60.387 61.300 0.224 0.000 1.098 212 I CB 2.268 40.351 38.000 0.138 0.000 1.266 212 I HN 0.151 nan 8.210 nan 0.000 0.434 213 V N 5.180 125.195 119.914 0.168 0.000 2.509 213 V HA -0.063 4.057 4.120 0.001 0.000 0.297 213 V C 0.923 176.979 176.094 -0.064 0.000 1.014 213 V CA 0.848 63.095 62.300 -0.088 0.000 1.127 213 V CB 0.761 32.587 31.823 0.005 0.000 0.925 213 V HN 0.983 nan 8.190 nan 0.000 0.480 214 S N 5.163 120.722 115.700 -0.235 0.000 2.979 214 S HA 0.333 4.804 4.470 0.001 0.000 0.243 214 S C -0.063 174.612 174.600 0.125 0.000 1.036 214 S CA 0.043 58.303 58.200 0.099 0.000 0.846 214 S CB 0.525 63.803 63.200 0.130 0.000 0.806 214 S HN 0.887 nan 8.310 nan 0.000 0.568 215 W N -0.278 120.853 121.300 -0.281 0.000 2.989 215 W HA 0.615 5.276 4.660 0.001 0.000 0.344 215 W C -0.820 175.524 176.519 -0.291 0.000 1.233 215 W CA -0.690 56.450 57.345 -0.341 0.000 1.187 215 W CB 0.372 29.515 29.460 -0.527 0.000 1.443 215 W HN 0.447 nan 8.180 nan 0.000 0.573 216 G N 0.359 109.206 108.800 0.079 0.000 2.703 216 G HA2 0.421 4.381 3.960 0.001 0.000 0.294 216 G HA3 0.421 4.381 3.960 0.001 0.000 0.294 216 G C -1.819 173.170 174.900 0.149 0.000 1.451 216 G CA -0.915 44.187 45.100 0.003 0.000 0.869 216 G HN 0.411 nan 8.290 nan 0.000 0.516 217 E N 0.896 121.195 120.200 0.165 0.000 1.814 217 E HA 0.441 4.792 4.350 0.001 0.000 0.264 217 E C 0.903 177.527 176.600 0.041 0.000 1.179 217 E CA 0.720 57.208 56.400 0.146 0.000 0.972 217 E CB 0.555 30.372 29.700 0.195 0.000 1.077 217 E HN 1.315 nan 8.360 nan 0.000 0.417 221 A N 1.610 124.387 122.820 -0.073 0.000 2.826 221 A HA -0.233 4.088 4.320 0.001 0.000 0.274 221 A C 1.184 178.724 177.584 -0.072 0.000 1.443 221 A CA 1.961 53.961 52.037 -0.061 0.000 0.833 221 A CB -1.377 17.598 19.000 -0.041 0.000 1.023 221 A HN 0.930 nan 8.150 nan 0.000 0.600 222 R N -0.783 119.666 120.500 -0.086 0.000 0.587 222 R HA 0.307 4.648 4.340 0.001 0.000 0.048 222 R C 1.985 178.219 176.300 -0.111 0.000 0.448 222 R CA 0.429 56.480 56.100 -0.082 0.000 2.164 222 R CB -0.671 29.587 30.300 -0.070 0.000 0.482 222 R HN 1.389 nan 8.270 nan 0.000 0.806 223 G N 1.592 110.273 108.800 -0.198 0.000 2.405 223 G HA2 -0.302 3.659 3.960 0.001 0.000 0.330 223 G HA3 -0.302 3.659 3.960 0.001 0.000 0.330 223 G C -0.143 174.561 174.900 -0.327 0.000 0.950 223 G CA 1.271 46.234 45.100 -0.229 0.000 0.735 223 G HN 0.162 nan 8.290 nan 0.000 0.516 224 K N -1.242 118.904 120.400 -0.423 0.000 2.435 224 K HA 0.631 4.952 4.320 0.001 0.000 0.251 224 K C -0.852 175.406 176.600 -0.570 0.000 0.954 224 K CA -0.801 55.257 56.287 -0.381 0.000 0.820 224 K CB 1.718 34.126 32.500 -0.153 0.000 1.292 224 K HN 0.108 nan 8.250 nan 0.000 0.436 225 Y N -1.071 119.195 120.300 -0.056 0.000 2.650 225 Y HA 0.546 5.096 4.550 0.001 0.000 0.331 225 Y C 1.086 176.897 175.900 -0.148 0.000 1.082 225 Y CA -0.977 57.081 58.100 -0.070 0.000 1.171 225 Y CB 1.238 39.666 38.460 -0.052 0.000 1.326 225 Y HN 0.671 nan 8.280 nan 0.000 0.513 226 G N 1.281 110.131 108.800 0.083 0.000 2.372 226 G HA2 0.538 4.499 3.960 0.001 0.000 0.283 226 G HA3 0.538 4.499 3.960 0.001 0.000 0.283 226 G C -1.017 173.696 174.900 -0.312 0.000 1.177 226 G CA -0.404 44.614 45.100 -0.138 0.000 0.842 226 G HN 0.319 nan 8.290 nan 0.000 0.503 227 I N 1.454 121.552 120.570 -0.787 0.000 2.404 227 I HA 0.396 4.566 4.170 0.001 0.000 0.293 227 I C -0.934 174.594 176.117 -0.981 0.000 0.992 227 I CA -1.231 59.516 61.300 -0.922 0.000 1.149 227 I CB 1.141 38.095 38.000 -1.743 0.000 1.315 227 I HN 0.402 nan 8.210 nan 0.000 0.446 228 Y N 2.448 122.301 120.300 -0.745 0.000 2.462 228 Y HA 0.360 4.911 4.550 0.001 0.000 0.346 228 Y C 0.784 176.421 175.900 -0.438 0.000 0.976 228 Y CA -0.871 56.823 58.100 -0.676 0.000 1.044 228 Y CB 1.941 39.655 38.460 -1.243 0.000 1.230 228 Y HN 0.431 nan 8.280 nan 0.000 0.455 229 T N 3.044 117.601 114.554 0.005 0.000 2.888 229 T HA 0.027 4.378 4.350 0.001 0.000 0.301 229 T C -0.019 174.861 174.700 0.300 0.000 1.001 229 T CA -0.416 61.776 62.100 0.153 0.000 1.147 229 T CB 0.178 69.134 68.868 0.147 0.000 0.931 229 T HN 0.367 nan 8.240 nan 0.000 0.541 230 K N 3.913 124.544 120.400 0.385 0.000 2.262 230 K HA 0.183 4.504 4.320 0.001 0.000 0.288 230 K C 0.958 177.769 176.600 0.351 0.000 1.090 230 K CA -0.343 56.216 56.287 0.453 0.000 0.918 230 K CB 0.188 32.872 32.500 0.307 0.000 1.139 230 K HN 0.380 nan 8.250 nan 0.000 0.462 231 V N 3.215 123.337 119.914 0.346 0.000 2.490 231 V HA -0.269 3.852 4.120 0.001 0.000 0.250 231 V C 2.413 178.644 176.094 0.228 0.000 1.061 231 V CA 2.366 64.864 62.300 0.330 0.000 1.064 231 V CB -0.798 31.196 31.823 0.284 0.000 0.670 231 V HN 0.966 nan 8.190 nan 0.000 0.461 232 T N -0.760 113.857 114.554 0.105 0.000 2.803 232 T HA -0.206 4.145 4.350 0.001 0.000 0.269 232 T C 1.823 176.505 174.700 -0.030 0.000 1.052 232 T CA 1.524 63.639 62.100 0.025 0.000 1.136 232 T CB -0.512 68.321 68.868 -0.058 0.000 0.864 232 T HN 0.496 nan 8.240 nan 0.000 0.467 233 A N 0.149 122.888 122.820 -0.136 0.000 2.121 233 A HA 0.286 4.607 4.320 0.001 0.000 0.218 233 A C 1.368 178.597 177.584 -0.592 0.000 1.154 233 A CA 0.612 52.389 52.037 -0.433 0.000 0.679 233 A CB -0.695 17.882 19.000 -0.705 0.000 0.795 233 A HN 0.599 nan 8.150 nan 0.000 0.458 234 F N -1.601 118.434 119.950 0.142 0.000 2.772 234 F HA 0.330 4.857 4.527 0.001 0.000 0.316 234 F C 1.247 177.224 175.800 0.294 0.000 1.114 234 F CA -0.596 57.547 58.000 0.238 0.000 1.191 234 F CB -0.099 39.016 39.000 0.192 0.000 1.065 234 F HN 0.015 nan 8.300 nan 0.000 0.534 235 L N -0.010 121.391 121.223 0.297 0.000 2.042 235 L HA -0.242 4.099 4.340 0.001 0.000 0.210 235 L C 2.260 179.268 176.870 0.229 0.000 1.076 235 L CA 1.667 56.653 54.840 0.243 0.000 0.749 235 L CB -0.422 41.730 42.059 0.155 0.000 0.893 235 L HN 0.112 nan 8.230 nan 0.000 0.432 236 K N -1.217 119.315 120.400 0.220 0.000 2.097 236 K HA -0.228 4.093 4.320 0.001 0.000 0.205 236 K C 1.890 178.629 176.600 0.232 0.000 1.050 236 K CA 1.644 58.042 56.287 0.185 0.000 0.938 236 K CB -0.285 32.307 32.500 0.153 0.000 0.718 236 K HN 0.291 nan 8.250 nan 0.000 0.442 237 W N 1.594 123.005 121.300 0.185 0.000 2.358 237 W HA -0.130 4.530 4.660 0.001 0.000 0.303 237 W C 1.518 178.117 176.519 0.132 0.000 1.208 237 W CA 1.306 58.770 57.345 0.198 0.000 1.274 237 W CB -0.079 29.617 29.460 0.394 0.000 1.138 237 W HN -0.079 nan 8.180 nan 0.000 0.515 238 I N 0.420 121.237 120.570 0.411 0.000 2.179 238 I HA -0.313 3.858 4.170 0.001 0.000 0.242 238 I C 2.064 178.143 176.117 -0.064 0.000 1.088 238 I CA 1.736 63.145 61.300 0.181 0.000 1.357 238 I CB -0.609 37.572 38.000 0.302 0.000 1.051 238 I HN -0.114 nan 8.210 nan 0.000 0.409 239 D N 0.690 121.091 120.400 0.003 0.000 2.123 239 D HA -0.157 4.483 4.640 0.001 0.000 0.196 239 D C 2.357 178.576 176.300 -0.136 0.000 0.992 239 D CA 1.223 55.190 54.000 -0.056 0.000 0.833 239 D CB -0.175 40.628 40.800 0.006 0.000 0.954 239 D HN 0.243 nan 8.370 nan 0.000 0.455 240 R N 0.190 120.596 120.500 -0.156 0.000 2.092 240 R HA 0.016 4.356 4.340 0.001 0.000 0.231 240 R C 2.376 178.488 176.300 -0.313 0.000 1.119 240 R CA 0.910 56.887 56.100 -0.205 0.000 0.970 240 R CB -0.095 30.091 30.300 -0.190 0.000 0.864 240 R HN 0.043 nan 8.270 nan 0.000 0.440 241 S N 0.911 116.320 115.700 -0.485 0.000 2.383 241 S HA -0.067 4.403 4.470 0.001 0.000 0.227 241 S C 1.826 176.185 174.600 -0.401 0.000 1.026 241 S CA 1.153 59.035 58.200 -0.530 0.000 0.981 241 S CB -0.006 62.687 63.200 -0.846 0.000 0.818 241 S HN 0.258 nan 8.310 nan 0.000 0.472 242 M N 0.427 119.722 119.600 -0.507 0.000 2.562 242 M HA 0.062 4.543 4.480 0.001 0.000 0.257 242 M C 1.676 177.731 176.300 -0.407 0.000 1.099 242 M CA 0.980 55.766 55.300 -0.857 0.000 1.099 242 M CB -0.076 32.032 32.600 -0.821 0.000 1.427 242 M HN 0.095 nan 8.290 nan 0.000 0.489 243 K N -0.745 119.517 120.400 -0.229 0.000 2.354 243 K HA 0.113 4.434 4.320 0.001 0.000 0.194 243 K C 0.163 176.717 176.600 -0.075 0.000 1.038 243 K CA 0.195 56.413 56.287 -0.114 0.000 1.052 243 K CB 0.513 32.956 32.500 -0.095 0.000 0.861 243 K HN 0.168 nan 8.250 nan 0.000 0.535 244 T N 2.030 116.530 114.554 -0.089 0.000 2.930 244 T HA 0.420 4.771 4.350 0.001 0.000 0.306 244 T C 0.258 174.939 174.700 -0.032 0.000 1.045 244 T CA -0.118 61.943 62.100 -0.065 0.000 1.134 244 T CB 1.129 69.946 68.868 -0.085 0.000 0.961 244 T HN 0.397 nan 8.240 nan 0.000 0.545 245 R N 0.000 120.479 120.500 -0.035 0.000 2.786 245 R HA 0.000 4.341 4.340 0.001 0.000 0.208 245 R CA 0.000 nan 56.100 nan 0.000 0.921 245 R CB 0.000 nan 30.300 nan 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535