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 2xbw_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 XEKGRQSTRL 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 0.000 176.126 176.117 0.014 0.000 1.063 16 I CA 0.000 61.307 61.300 0.011 0.000 1.566 16 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 17 V N 5.112 125.033 119.914 0.012 0.000 2.407 17 V HA 0.831 4.952 4.120 0.001 0.000 0.278 17 V C 0.940 177.045 176.094 0.018 0.000 1.037 17 V CA 0.849 63.158 62.300 0.016 0.000 0.900 17 V CB 0.740 32.559 31.823 -0.007 0.000 0.983 17 V HN 1.196 nan 8.190 nan 0.000 0.459 18 G N 4.015 112.829 108.800 0.023 0.000 2.525 18 G HA2 0.314 4.274 3.960 0.001 0.000 0.248 18 G HA3 0.314 4.274 3.960 0.001 0.000 0.248 18 G C 0.602 175.507 174.900 0.009 0.000 1.238 18 G CA -0.272 44.838 45.100 0.018 0.000 0.926 18 G HN 2.346 nan 8.290 nan 0.000 0.574 19 G N -1.242 107.562 108.800 0.007 0.000 2.601 19 G HA2 0.393 4.354 3.960 0.001 0.000 0.252 19 G HA3 0.393 4.354 3.960 0.001 0.000 0.252 19 G C 0.003 174.897 174.900 -0.010 0.000 1.294 19 G CA 1.609 46.708 45.100 -0.002 0.000 0.912 19 G HN 2.563 nan 8.290 nan 0.000 0.574 20 Q N -1.541 118.245 119.800 -0.023 0.000 2.648 20 Q HA 0.683 5.023 4.340 0.001 0.000 0.300 20 Q C -0.908 175.061 176.000 -0.052 0.000 0.954 20 Q CA -0.952 54.833 55.803 -0.029 0.000 0.757 20 Q CB 1.490 30.214 28.738 -0.023 0.000 1.482 20 Q HN 0.656 nan 8.270 nan 0.000 0.437 21 E N 0.418 120.585 120.200 -0.055 0.000 2.360 21 E HA 0.193 4.543 4.350 0.001 0.000 0.269 21 E C -0.573 175.974 176.600 -0.089 0.000 1.022 21 E CA -0.348 56.004 56.400 -0.080 0.000 0.887 21 E CB 0.780 30.444 29.700 -0.060 0.000 0.990 21 E HN 0.391 nan 8.360 nan 0.000 0.426 22 c N 3.448 121.973 118.600 -0.126 0.000 2.657 22 c HA 0.111 4.682 4.570 0.001 0.000 0.404 22 c C 0.845 174.871 174.090 -0.108 0.000 1.291 22 c CA -0.367 55.884 56.329 -0.130 0.000 2.218 22 c CB -0.292 42.110 42.510 -0.181 0.000 2.687 22 c HN 0.653 nan 8.230 nan 0.000 0.634 23 K N 0.832 121.172 120.400 -0.100 0.000 2.148 23 K HA 0.279 4.599 4.320 0.001 0.000 0.239 23 K C -0.525 176.017 176.600 -0.096 0.000 1.018 23 K CA -0.610 55.629 56.287 -0.080 0.000 0.923 23 K CB 0.451 32.914 32.500 -0.062 0.000 1.117 23 K HN 0.563 nan 8.250 nan 0.000 0.477 24 D N -0.119 120.236 120.400 -0.075 0.000 2.487 24 D HA 0.112 4.753 4.640 0.001 0.000 0.243 24 D C 0.891 177.129 176.300 -0.104 0.000 1.154 24 D CA 1.933 55.886 54.000 -0.079 0.000 0.876 24 D CB 0.257 41.026 40.800 -0.052 0.000 1.161 24 D HN 0.676 nan 8.370 nan 0.000 0.478 25 G N 3.141 111.857 108.800 -0.140 0.000 2.184 25 G HA2 -0.388 3.573 3.960 0.001 0.000 0.264 25 G HA3 -0.388 3.573 3.960 0.001 0.000 0.264 25 G C 0.979 175.720 174.900 -0.265 0.000 0.975 25 G CA 0.599 45.590 45.100 -0.183 0.000 0.642 25 G HN 0.608 nan 8.290 nan 0.000 0.536 26 E N -0.948 119.095 120.200 -0.262 0.000 2.230 26 E HA 0.107 4.458 4.350 0.001 0.000 0.192 26 E C 0.736 177.033 176.600 -0.506 0.000 0.987 26 E CA 1.102 57.322 56.400 -0.300 0.000 0.841 26 E CB -0.038 29.548 29.700 -0.190 0.000 0.783 26 E HN 0.535 nan 8.360 nan 0.000 0.481 27 c N 1.779 120.024 118.600 -0.592 0.000 3.290 27 c HA 0.292 4.863 4.570 0.001 0.000 0.206 27 c C -1.625 171.870 174.090 -0.992 0.000 1.639 27 c CA -1.031 54.792 56.329 -0.844 0.000 1.408 27 c CB 0.492 42.752 42.510 -0.416 0.000 2.197 27 c HN 0.347 nan 8.230 nan 0.000 0.508 28 P HA -0.095 nan 4.420 nan 0.000 0.226 28 P C 0.773 177.789 177.300 -0.473 0.000 1.153 28 P CA 1.306 63.984 63.100 -0.703 0.000 0.777 28 P CB 0.008 31.380 31.700 -0.547 0.000 0.794 29 W N -0.455 120.800 121.300 -0.074 0.000 3.256 29 W HA 0.403 5.064 4.660 0.001 0.000 0.269 29 W C 0.654 177.173 176.519 0.001 0.000 1.310 29 W CA -0.739 56.579 57.345 -0.045 0.000 1.673 29 W CB -1.556 27.874 29.460 -0.050 0.000 1.115 29 W HN -0.114 nan 8.180 nan 0.000 0.686 30 Q N 2.528 122.322 119.800 -0.010 0.000 2.311 30 Q HA 0.458 4.799 4.340 0.001 0.000 0.272 30 Q C -0.378 175.689 176.000 0.112 0.000 1.012 30 Q CA 0.355 56.214 55.803 0.094 0.000 0.891 30 Q CB 0.959 29.711 28.738 0.022 0.000 1.201 30 Q HN 0.252 nan 8.270 nan 0.000 0.391 31 A N 3.803 126.702 122.820 0.132 0.000 2.413 31 A HA 0.769 5.090 4.320 0.001 0.000 0.307 31 A C -1.868 175.762 177.584 0.078 0.000 1.087 31 A CA -0.744 51.354 52.037 0.101 0.000 0.750 31 A CB 1.402 20.457 19.000 0.092 0.000 1.296 31 A HN 0.677 nan 8.150 nan 0.000 0.423 32 L N 1.507 122.742 121.223 0.019 0.000 2.381 32 L HA 0.612 4.953 4.340 0.001 0.000 0.274 32 L C -1.233 175.559 176.870 -0.130 0.000 0.988 32 L CA -0.313 54.481 54.840 -0.078 0.000 0.824 32 L CB 1.461 43.404 42.059 -0.193 0.000 1.263 32 L HN 0.626 nan 8.230 nan 0.000 0.410 33 L N 6.338 127.381 121.223 -0.299 0.000 2.276 33 L HA 0.514 4.855 4.340 0.001 0.000 0.286 33 L C -0.172 176.469 176.870 -0.381 0.000 1.061 33 L CA -0.557 54.058 54.840 -0.375 0.000 0.807 33 L CB 0.985 42.525 42.059 -0.866 0.000 1.177 33 L HN 0.618 nan 8.230 nan 0.000 0.429 34 I N 0.149 120.755 120.570 0.060 0.000 2.474 34 I HA 0.498 4.669 4.170 0.001 0.000 0.294 34 I C -0.251 176.146 176.117 0.467 0.000 1.005 34 I CA -0.893 60.535 61.300 0.214 0.000 1.113 34 I CB 1.678 39.734 38.000 0.095 0.000 1.289 34 I HN 0.547 nan 8.210 nan 0.000 0.436 35 N N 3.915 122.896 118.700 0.469 0.000 2.374 35 N HA 0.152 4.893 4.740 0.001 0.000 0.284 35 N C 0.546 176.147 175.510 0.152 0.000 1.280 35 N CA -0.363 52.850 53.050 0.273 0.000 0.963 35 N CB 0.244 38.751 38.487 0.034 0.000 1.141 35 N HN 0.583 nan 8.380 nan 0.000 0.565 36 E N -0.173 120.077 120.200 0.083 0.000 2.209 36 E HA -0.178 4.173 4.350 0.001 0.000 0.196 36 E C 0.661 177.287 176.600 0.043 0.000 0.993 36 E CA 1.126 57.557 56.400 0.053 0.000 0.819 36 E CB -0.273 29.442 29.700 0.027 0.000 0.745 36 E HN 0.701 nan 8.360 nan 0.000 0.477 37 E N 0.806 121.032 120.200 0.044 0.000 2.511 37 E HA -0.009 4.342 4.350 0.001 0.000 0.196 37 E C -0.137 176.489 176.600 0.043 0.000 1.066 37 E CA -0.154 56.268 56.400 0.036 0.000 0.871 37 E CB -0.093 29.626 29.700 0.032 0.000 0.863 37 E HN 0.178 nan 8.360 nan 0.000 0.520 38 N N 1.531 120.267 118.700 0.059 0.000 2.741 38 N HA -0.217 4.524 4.740 0.001 0.000 0.250 38 N C -0.405 175.133 175.510 0.047 0.000 1.115 38 N CA 0.987 54.068 53.050 0.051 0.000 0.724 38 N CB -1.264 37.238 38.487 0.025 0.000 1.090 38 N HN 0.460 nan 8.380 nan 0.000 0.558 39 E N 0.411 120.661 120.200 0.082 0.000 2.179 39 E HA 0.502 4.853 4.350 0.001 0.000 0.275 39 E C 0.497 177.177 176.600 0.133 0.000 0.945 39 E CA -0.589 55.859 56.400 0.080 0.000 0.792 39 E CB 0.979 30.730 29.700 0.084 0.000 1.125 39 E HN 0.247 nan 8.360 nan 0.000 0.397 40 G N 2.894 111.714 108.800 0.034 0.000 2.406 40 G HA2 0.242 4.203 3.960 0.001 0.000 0.251 40 G HA3 0.242 4.203 3.960 0.001 0.000 0.251 40 G C -0.076 174.882 174.900 0.097 0.000 1.271 40 G CA -0.241 44.843 45.100 -0.026 0.000 0.859 40 G HN 0.643 nan 8.290 nan 0.000 0.540 41 F N -1.208 118.732 119.950 -0.018 0.000 2.925 41 F HA 0.565 5.093 4.527 0.001 0.000 0.355 41 F C 0.117 175.911 175.800 -0.011 0.000 1.073 41 F CA -1.301 56.696 58.000 -0.006 0.000 1.127 41 F CB 0.115 39.107 39.000 -0.013 0.000 1.123 41 F HN 0.526 nan 8.300 nan 0.000 0.551 42 c N 0.534 118.803 118.600 -0.551 0.000 3.312 42 c HA 0.764 5.334 4.570 0.001 0.000 0.332 42 c C 0.583 174.496 174.090 -0.295 0.000 1.340 42 c CA -0.520 55.593 56.329 -0.359 0.000 1.265 42 c CB 1.176 43.405 42.510 -0.469 0.000 1.563 42 c HN 0.708 nan 8.230 nan 0.000 0.471 43 G N 0.016 108.741 108.800 -0.125 0.000 2.613 43 G HA2 0.830 4.791 3.960 0.001 0.000 0.303 43 G HA3 0.830 4.791 3.960 0.001 0.000 0.303 43 G C -0.322 174.554 174.900 -0.041 0.000 1.312 43 G CA 0.161 45.240 45.100 -0.035 0.000 1.036 43 G HN 1.365 nan 8.290 nan 0.000 0.513 44 G N -2.134 106.687 108.800 0.036 0.000 2.649 44 G HA2 0.568 4.529 3.960 0.001 0.000 0.290 44 G HA3 0.568 4.529 3.960 0.001 0.000 0.290 44 G C -1.383 173.595 174.900 0.131 0.000 1.426 44 G CA -0.377 44.762 45.100 0.065 0.000 0.794 44 G HN 0.671 nan 8.290 nan 0.000 0.483 45 T N 0.928 115.574 114.554 0.154 0.000 2.841 45 T HA 0.466 4.816 4.350 0.001 0.000 0.285 45 T C 0.085 174.900 174.700 0.193 0.000 0.991 45 T CA -0.207 62.012 62.100 0.198 0.000 0.966 45 T CB 1.298 70.273 68.868 0.179 0.000 0.962 45 T HN 0.419 nan 8.240 nan 0.000 0.438 46 I N 3.808 124.507 120.570 0.216 0.000 2.471 46 I HA 0.133 4.304 4.170 0.001 0.000 0.286 46 I C 1.004 177.232 176.117 0.185 0.000 1.079 46 I CA -0.019 61.398 61.300 0.195 0.000 1.398 46 I CB 0.723 38.833 38.000 0.184 0.000 1.403 46 I HN 0.594 nan 8.210 nan 0.000 0.530 47 L N 5.008 126.353 121.223 0.205 0.000 2.470 47 L HA 0.173 4.514 4.340 0.001 0.000 0.219 47 L C 0.750 177.751 176.870 0.218 0.000 1.071 47 L CA 0.272 55.224 54.840 0.186 0.000 0.850 47 L CB 0.046 42.226 42.059 0.201 0.000 1.040 47 L HN 0.823 nan 8.230 nan 0.000 0.475 48 S N -2.011 113.875 115.700 0.310 0.000 2.683 48 S HA 0.063 4.534 4.470 0.001 0.000 0.269 48 S C 0.353 175.204 174.600 0.419 0.000 1.165 48 S CA -0.294 58.151 58.200 0.409 0.000 0.840 48 S CB 1.003 64.428 63.200 0.375 0.000 1.169 48 S HN 0.247 nan 8.310 nan 0.000 0.490 49 E N 0.042 120.398 120.200 0.259 0.000 2.265 49 E HA -0.059 4.292 4.350 0.001 0.000 0.196 49 E C 0.560 176.959 176.600 -0.334 0.000 0.996 49 E CA 1.225 57.489 56.400 -0.227 0.000 0.832 49 E CB -0.433 28.938 29.700 -0.549 0.000 0.756 49 E HN 0.551 nan 8.360 nan 0.000 0.491 50 F N -0.657 119.283 119.950 -0.016 0.000 2.724 50 F HA 0.296 4.824 4.527 0.001 0.000 0.306 50 F C -0.126 175.412 175.800 -0.437 0.000 1.100 50 F CA -0.242 57.617 58.000 -0.236 0.000 1.255 50 F CB 0.650 39.452 39.000 -0.329 0.000 1.072 50 F HN -0.136 nan 8.300 nan 0.000 0.589 51 Y N 0.556 120.981 120.300 0.207 0.000 2.409 51 Y HA 0.563 5.114 4.550 0.001 0.000 0.343 51 Y C -0.208 175.773 175.900 0.135 0.000 0.973 51 Y CA -1.448 56.747 58.100 0.158 0.000 1.064 51 Y CB 1.486 40.031 38.460 0.142 0.000 1.207 51 Y HN -0.351 nan 8.280 nan 0.000 0.452 52 I N 4.334 125.065 120.570 0.267 0.000 2.433 52 I HA 0.278 4.448 4.170 0.001 0.000 0.292 52 I C -0.863 175.389 176.117 0.224 0.000 1.001 52 I CA -0.943 60.482 61.300 0.208 0.000 1.119 52 I CB 1.631 39.725 38.000 0.157 0.000 1.289 52 I HN 0.437 nan 8.210 nan 0.000 0.438 53 L N 5.788 127.130 121.223 0.198 0.000 2.289 53 L HA 0.695 5.035 4.340 0.001 0.000 0.285 53 L C 0.062 177.014 176.870 0.136 0.000 1.049 53 L CA 0.745 55.699 54.840 0.190 0.000 0.804 53 L CB 1.475 43.648 42.059 0.191 0.000 1.195 53 L HN 0.813 nan 8.230 nan 0.000 0.428 54 T N 2.971 117.586 114.554 0.103 0.000 2.647 54 T HA 0.811 5.162 4.350 0.001 0.000 0.295 54 T C -1.365 173.316 174.700 -0.032 0.000 1.126 54 T CA -0.066 62.048 62.100 0.023 0.000 1.040 54 T CB 1.118 69.970 68.868 -0.026 0.000 1.472 54 T HN 0.848 nan 8.240 nan 0.000 0.500 55 A N 0.540 123.281 122.820 -0.132 0.000 2.310 55 A HA 0.736 5.056 4.320 0.001 0.000 0.299 55 A C 1.445 178.837 177.584 -0.321 0.000 1.147 55 A CA 0.228 52.135 52.037 -0.216 0.000 0.818 55 A CB 0.411 19.241 19.000 -0.283 0.000 1.096 55 A HN 1.187 nan 8.150 nan 0.000 0.495 56 A N 1.287 123.862 122.820 -0.408 0.000 1.933 56 A HA -0.173 4.148 4.320 0.001 0.000 0.218 56 A C 1.812 179.049 177.584 -0.579 0.000 1.175 56 A CA 1.854 53.590 52.037 -0.501 0.000 0.628 56 A CB -1.027 17.522 19.000 -0.751 0.000 0.814 56 A HN 1.100 nan 8.150 nan 0.000 0.444 57 H N -1.722 116.850 119.070 -0.829 0.000 2.491 57 H HA -0.090 4.466 4.556 0.001 0.000 0.290 57 H C 1.898 177.215 175.328 -0.018 0.000 1.050 57 H CA 1.425 57.177 56.048 -0.495 0.000 1.309 57 H CB -0.828 28.733 29.762 -0.334 0.000 1.392 57 H HN 0.419 nan 8.280 nan 0.000 0.554 58 c N 1.240 119.557 118.600 -0.472 0.000 2.435 58 c HA -0.002 4.568 4.570 0.001 0.000 0.279 58 c C 3.013 177.118 174.090 0.025 0.000 1.321 58 c CA 0.300 56.509 56.329 -0.200 0.000 1.752 58 c CB -0.982 41.343 42.510 -0.310 0.000 1.959 58 c HN 0.510 nan 8.230 nan 0.000 0.500 59 L N -0.918 120.318 121.223 0.021 0.000 2.353 59 L HA -0.125 4.216 4.340 0.001 0.000 0.220 59 L C 0.913 177.814 176.870 0.052 0.000 1.133 59 L CA 1.029 55.891 54.840 0.037 0.000 0.798 59 L CB -0.588 41.491 42.059 0.033 0.000 0.922 59 L HN 0.386 nan 8.230 nan 0.000 0.445 60 Y N 0.886 121.192 120.300 0.010 0.000 2.873 60 Y HA 0.320 4.870 4.550 0.001 0.000 0.375 60 Y C 1.279 177.175 175.900 -0.006 0.000 1.070 60 Y CA -1.108 57.014 58.100 0.036 0.000 1.644 60 Y CB -1.188 37.322 38.460 0.083 0.000 1.495 60 Y HN 0.011 nan 8.280 nan 0.000 0.494 61 A N 0.908 123.521 122.820 -0.346 0.000 2.573 61 A HA -0.104 4.217 4.320 0.001 0.000 0.250 61 A C 1.916 179.517 177.584 0.028 0.000 1.049 61 A CA 0.163 52.040 52.037 -0.266 0.000 0.767 61 A CB 0.107 18.776 19.000 -0.551 0.000 0.965 61 A HN 0.717 nan 8.150 nan 0.000 0.514 62 K N 2.159 122.571 120.400 0.019 0.000 2.103 62 K HA -0.140 4.181 4.320 0.001 0.000 0.207 62 K C 0.385 177.040 176.600 0.091 0.000 1.048 62 K CA 1.388 57.704 56.287 0.049 0.000 0.930 62 K CB -0.031 32.475 32.500 0.010 0.000 0.716 62 K HN 0.781 nan 8.250 nan 0.000 0.444 63 R N -0.116 120.442 120.500 0.097 0.000 2.561 63 R HA 0.323 4.664 4.340 0.001 0.000 0.297 63 R C -1.195 175.221 176.300 0.192 0.000 0.969 63 R CA -0.762 55.372 56.100 0.056 0.000 0.879 63 R CB 1.439 31.740 30.300 0.002 0.000 1.178 63 R HN 0.054 nan 8.270 nan 0.000 0.445 64 F N -0.903 119.102 119.950 0.090 0.000 2.686 64 F HA 0.665 5.192 4.527 0.001 0.000 0.311 64 F C -1.198 174.675 175.800 0.123 0.000 1.128 64 F CA -1.215 56.886 58.000 0.169 0.000 0.946 64 F CB 1.544 40.765 39.000 0.369 0.000 1.336 64 F HN 0.164 nan 8.300 nan 0.000 0.457 65 K N 0.678 121.258 120.400 0.301 0.000 2.349 65 K HA 0.828 5.148 4.320 0.001 0.000 0.243 65 K C -1.812 174.942 176.600 0.257 0.000 1.058 65 K CA -1.331 55.047 56.287 0.153 0.000 0.871 65 K CB 2.811 35.361 32.500 0.082 0.000 1.337 65 K HN 0.485 nan 8.250 nan 0.000 0.469 66 V N 1.391 121.413 119.914 0.180 0.000 2.495 66 V HA 0.422 4.543 4.120 0.001 0.000 0.298 66 V C -0.552 175.619 176.094 0.128 0.000 1.031 66 V CA -0.812 61.584 62.300 0.160 0.000 0.871 66 V CB 1.561 33.482 31.823 0.163 0.000 0.988 66 V HN 0.588 nan 8.190 nan 0.000 0.432 67 R N 3.289 123.832 120.500 0.072 0.000 2.445 67 R HA 0.806 5.147 4.340 0.001 0.000 0.308 67 R C -0.962 175.378 176.300 0.066 0.000 0.961 67 R CA -0.384 55.751 56.100 0.059 0.000 0.862 67 R CB 1.902 32.195 30.300 -0.011 0.000 1.144 67 R HN 0.684 nan 8.270 nan 0.000 0.447 68 V N 0.688 120.660 119.914 0.096 0.000 3.046 68 V HA 0.776 4.897 4.120 0.001 0.000 0.316 68 V C 0.722 176.859 176.094 0.072 0.000 1.104 68 V CA 0.042 62.394 62.300 0.086 0.000 1.006 68 V CB 1.502 33.381 31.823 0.094 0.000 1.058 68 V HN 0.952 nan 8.190 nan 0.000 0.440 69 G N 0.967 109.802 108.800 0.058 0.000 2.168 69 G HA2 -0.238 3.723 3.960 0.001 0.000 0.263 69 G HA3 -0.238 3.723 3.960 0.001 0.000 0.263 69 G C -0.053 174.877 174.900 0.051 0.000 0.977 69 G CA 0.653 45.778 45.100 0.041 0.000 0.659 69 G HN 1.190 nan 8.290 nan 0.000 0.533 70 D N -0.756 119.693 120.400 0.082 0.000 2.210 70 D HA 0.629 5.270 4.640 0.001 0.000 0.249 70 D C 1.403 177.859 176.300 0.260 0.000 1.078 70 D CA -0.623 53.442 54.000 0.109 0.000 0.875 70 D CB 0.590 41.400 40.800 0.016 0.000 1.175 70 D HN 0.253 nan 8.370 nan 0.000 0.440 71 R N 1.671 122.300 120.500 0.214 0.000 2.513 71 R HA 0.178 4.519 4.340 0.001 0.000 0.245 71 R C -0.100 176.353 176.300 0.256 0.000 0.908 71 R CA -0.289 55.935 56.100 0.206 0.000 1.023 71 R CB 0.543 30.871 30.300 0.047 0.000 1.338 71 R HN 0.238 nan 8.270 nan 0.000 0.575 72 N N 0.489 119.322 118.700 0.222 0.000 2.533 72 N HA 0.009 4.749 4.740 0.001 0.000 0.289 72 N C 0.230 175.807 175.510 0.111 0.000 1.103 72 N CA -0.057 53.098 53.050 0.176 0.000 0.877 72 N CB 1.861 40.401 38.487 0.087 0.000 1.419 72 N HN -0.009 nan 8.380 nan 0.000 0.517 73 T N -0.336 114.274 114.554 0.093 0.000 3.113 73 T HA 0.077 4.428 4.350 0.001 0.000 0.263 73 T C 0.755 175.453 174.700 -0.004 0.000 1.143 73 T CA 0.911 62.991 62.100 -0.033 0.000 1.090 73 T CB 0.043 68.839 68.868 -0.121 0.000 0.922 73 T HN 0.529 nan 8.240 nan 0.000 0.521 74 E N 0.444 120.660 120.200 0.026 0.000 2.472 74 E HA 0.121 4.472 4.350 0.001 0.000 0.196 74 E C 0.030 176.639 176.600 0.016 0.000 1.033 74 E CA 0.106 56.517 56.400 0.020 0.000 0.886 74 E CB 0.339 30.056 29.700 0.028 0.000 0.944 74 E HN 0.489 nan 8.360 nan 0.000 0.492 75 Q N 0.703 120.514 119.800 0.018 0.000 2.323 75 Q HA 0.292 4.633 4.340 0.001 0.000 0.271 75 Q C -0.970 175.037 176.000 0.011 0.000 1.048 75 Q CA -0.226 55.586 55.803 0.014 0.000 0.792 75 Q CB 2.019 30.767 28.738 0.018 0.000 1.280 75 Q HN 0.098 nan 8.270 nan 0.000 0.441 76 E N 2.015 122.218 120.200 0.005 0.000 2.152 76 E HA 0.256 4.607 4.350 0.001 0.000 0.285 76 E C -0.608 175.995 176.600 0.005 0.000 1.043 76 E CA -0.006 56.395 56.400 0.002 0.000 0.839 76 E CB 1.019 30.717 29.700 -0.002 0.000 1.069 76 E HN 0.356 nan 8.360 nan 0.000 0.399 77 E N 1.016 121.221 120.200 0.008 0.000 2.320 77 E HA 0.393 4.744 4.350 0.001 0.000 0.264 77 E C -0.058 176.546 176.600 0.006 0.000 0.923 77 E CA -1.162 55.243 56.400 0.008 0.000 0.796 77 E CB 1.473 31.180 29.700 0.012 0.000 1.262 77 E HN 0.502 nan 8.360 nan 0.000 0.428 78 G N -0.325 108.477 108.800 0.004 0.000 2.321 78 G HA2 0.272 4.232 3.960 0.001 0.000 0.237 78 G HA3 0.272 4.232 3.960 0.001 0.000 0.237 78 G C 0.876 175.780 174.900 0.006 0.000 1.282 78 G CA 0.524 45.626 45.100 0.003 0.000 0.886 78 G HN 0.743 nan 8.290 nan 0.000 0.528 79 G N 1.419 110.225 108.800 0.009 0.000 2.254 79 G HA2 -0.229 3.732 3.960 0.001 0.000 0.225 79 G HA3 -0.229 3.732 3.960 0.001 0.000 0.225 79 G C 0.330 175.245 174.900 0.024 0.000 1.003 79 G CA 0.302 45.412 45.100 0.016 0.000 0.622 79 G HN 0.801 nan 8.290 nan 0.000 0.507 80 E N 0.985 121.197 120.200 0.019 0.000 2.360 80 E HA 0.550 4.900 4.350 0.001 0.000 0.269 80 E C 0.319 176.931 176.600 0.021 0.000 1.022 80 E CA 0.541 56.955 56.400 0.023 0.000 0.887 80 E CB 1.183 30.890 29.700 0.011 0.000 0.990 80 E HN 0.966 nan 8.360 nan 0.000 0.426 81 A N 2.439 125.283 122.820 0.040 0.000 2.574 81 A HA 0.527 4.848 4.320 0.001 0.000 0.297 81 A C -1.216 176.396 177.584 0.047 0.000 1.062 81 A CA -0.670 51.380 52.037 0.022 0.000 0.686 81 A CB 1.523 20.551 19.000 0.047 0.000 1.285 81 A HN 0.340 nan 8.150 nan 0.000 0.403 82 V N 2.991 122.878 119.914 -0.046 0.000 2.513 82 V HA 0.521 4.642 4.120 0.001 0.000 0.299 82 V C -0.516 175.473 176.094 -0.174 0.000 1.035 82 V CA -0.460 61.824 62.300 -0.026 0.000 0.889 82 V CB 1.553 33.357 31.823 -0.031 0.000 0.988 82 V HN 0.897 nan 8.190 nan 0.000 0.440 83 H N 2.542 121.612 119.070 0.000 0.000 2.600 83 H HA 0.470 5.027 4.556 0.001 0.000 0.357 83 H C -0.726 174.597 175.328 -0.008 0.000 1.106 83 H CA -0.587 55.456 56.048 -0.007 0.000 1.193 83 H CB 2.497 32.256 29.762 -0.004 0.000 1.594 83 H HN 0.670 nan 8.280 nan 0.000 0.526 84 E N 1.453 121.689 120.200 0.060 0.000 2.319 84 E HA 0.279 4.629 4.350 0.001 0.000 0.268 84 E C -0.420 176.185 176.600 0.008 0.000 1.050 84 E CA -0.779 55.624 56.400 0.004 0.000 0.878 84 E CB 1.853 31.536 29.700 -0.028 0.000 1.066 84 E HN 0.167 nan 8.360 nan 0.000 0.406 85 V N 2.561 122.430 119.914 -0.076 0.000 2.465 85 V HA 0.021 4.141 4.120 0.001 0.000 0.279 85 V C 1.094 177.142 176.094 -0.077 0.000 1.045 85 V CA 0.084 62.338 62.300 -0.077 0.000 0.938 85 V CB 1.291 33.008 31.823 -0.177 0.000 0.986 85 V HN 0.829 nan 8.190 nan 0.000 0.467 86 E N 3.390 123.564 120.200 -0.043 0.000 2.127 86 E HA 0.108 4.458 4.350 0.001 0.000 0.191 86 E C -0.174 176.399 176.600 -0.044 0.000 0.964 86 E CA 0.636 57.009 56.400 -0.046 0.000 0.832 86 E CB 0.833 30.507 29.700 -0.044 0.000 0.790 86 E HN 0.536 nan 8.360 nan 0.000 0.465 87 V N 1.410 121.307 119.914 -0.029 0.000 2.760 87 V HA 0.309 4.429 4.120 0.001 0.000 0.309 87 V C -0.693 175.425 176.094 0.041 0.000 1.077 87 V CA -0.898 61.401 62.300 -0.001 0.000 0.910 87 V CB 2.012 33.838 31.823 0.005 0.000 1.008 87 V HN -0.094 nan 8.190 nan 0.000 0.424 88 V N 5.491 125.439 119.914 0.057 0.000 2.417 88 V HA 0.527 4.647 4.120 0.001 0.000 0.291 88 V C -0.290 175.874 176.094 0.117 0.000 1.024 88 V CA -0.325 62.044 62.300 0.115 0.000 0.861 88 V CB 1.695 33.597 31.823 0.132 0.000 0.985 88 V HN 0.690 nan 8.190 nan 0.000 0.436 89 I N 5.284 125.948 120.570 0.157 0.000 2.405 89 I HA 0.434 4.605 4.170 0.001 0.000 0.280 89 I C -0.043 176.256 176.117 0.302 0.000 1.027 89 I CA -0.444 60.953 61.300 0.162 0.000 1.161 89 I CB 1.202 39.239 38.000 0.061 0.000 1.300 89 I HN 0.529 nan 8.210 nan 0.000 0.463 90 K N 5.457 126.016 120.400 0.265 0.000 2.159 90 K HA 0.258 4.579 4.320 0.001 0.000 0.266 90 K C 0.012 176.810 176.600 0.329 0.000 0.975 90 K CA -0.619 55.828 56.287 0.266 0.000 0.865 90 K CB 1.019 33.618 32.500 0.166 0.000 1.087 90 K HN 0.484 nan 8.250 nan 0.000 0.446 91 H N 4.068 123.225 119.070 0.145 0.000 3.070 91 H HA -0.025 4.531 4.556 0.001 0.000 0.313 91 H C 0.425 175.807 175.328 0.090 0.000 0.997 91 H CA 0.833 56.885 56.048 0.006 0.000 1.438 91 H CB 0.804 30.292 29.762 -0.457 0.000 1.455 91 H HN 0.697 nan 8.280 nan 0.000 0.575 92 N N 4.281 122.998 118.700 0.028 0.000 2.443 92 N HA -0.100 4.640 4.740 0.001 0.000 0.184 92 N C 1.089 176.657 175.510 0.097 0.000 1.037 92 N CA 0.750 53.849 53.050 0.081 0.000 0.896 92 N CB 0.181 38.676 38.487 0.014 0.000 0.959 92 N HN 0.595 nan 8.380 nan 0.000 0.442 93 R N -0.488 120.116 120.500 0.173 0.000 2.334 93 R HA 0.110 4.450 4.340 0.001 0.000 0.216 93 R C 0.072 176.352 176.300 -0.033 0.000 0.905 93 R CA -0.428 55.562 56.100 -0.183 0.000 1.064 93 R CB -0.004 29.711 30.300 -0.976 0.000 1.046 93 R HN 0.031 nan 8.270 nan 0.000 0.508 94 F N 1.644 121.623 119.950 0.050 0.000 2.529 94 F HA 0.087 4.614 4.527 0.001 0.000 0.365 94 F C 0.217 176.022 175.800 0.007 0.000 1.102 94 F CA 0.627 58.662 58.000 0.057 0.000 1.271 94 F CB 0.957 39.980 39.000 0.038 0.000 1.120 94 F HN -0.262 nan 8.300 nan 0.000 0.579 95 T N 5.371 119.176 114.554 -1.250 0.000 2.982 95 T HA 0.241 4.592 4.350 0.001 0.000 0.321 95 T C 0.369 174.275 174.700 -1.322 0.000 1.229 95 T CA -0.791 60.712 62.100 -0.995 0.000 1.044 95 T CB 1.454 70.079 68.868 -0.406 0.000 1.184 95 T HN 0.790 nan 8.240 nan 0.000 0.477 96 K N 1.588 121.413 120.400 -0.959 0.000 2.439 96 K HA -0.019 4.302 4.320 0.001 0.000 0.197 96 K C 1.795 178.212 176.600 -0.305 0.000 1.041 96 K CA 0.699 56.596 56.287 -0.651 0.000 0.970 96 K CB 0.156 32.446 32.500 -0.351 0.000 0.773 96 K HN 0.710 nan 8.250 nan 0.000 0.479 97 E N 0.508 120.533 120.200 -0.292 0.000 2.110 97 E HA -0.178 4.173 4.350 0.001 0.000 0.193 97 E C 1.383 177.879 176.600 -0.173 0.000 0.988 97 E CA 1.763 58.056 56.400 -0.178 0.000 0.804 97 E CB 0.261 29.881 29.700 -0.134 0.000 0.745 97 E HN 0.357 nan 8.360 nan 0.000 0.458 98 T N -4.415 110.018 114.554 -0.202 0.000 2.958 98 T HA 0.026 4.377 4.350 0.001 0.000 0.256 98 T C 0.349 174.971 174.700 -0.129 0.000 0.983 98 T CA 0.043 62.051 62.100 -0.152 0.000 0.924 98 T CB -0.026 68.797 68.868 -0.075 0.000 1.136 98 T HN 0.247 nan 8.240 nan 0.000 0.506 99 Y N 1.234 121.295 120.300 -0.399 0.000 4.604 99 Y HA -0.159 4.391 4.550 0.001 0.000 0.230 99 Y C 0.391 176.316 175.900 0.043 0.000 1.066 99 Y CA 0.416 58.388 58.100 -0.214 0.000 1.990 99 Y CB -2.080 36.107 38.460 -0.455 0.000 1.619 99 Y HN 0.423 nan 8.280 nan 0.000 0.649 100 D N -0.599 119.818 120.400 0.029 0.000 2.344 100 D HA 0.273 4.914 4.640 0.001 0.000 0.244 100 D C 0.531 176.946 176.300 0.191 0.000 1.134 100 D CA 0.244 54.267 54.000 0.038 0.000 0.930 100 D CB 0.147 40.931 40.800 -0.026 0.000 1.175 100 D HN 0.029 nan 8.370 nan 0.000 0.437 101 F N -0.299 119.693 119.950 0.069 0.000 3.067 101 F HA -0.233 4.294 4.527 0.001 0.000 0.279 101 F C 0.455 176.157 175.800 -0.163 0.000 0.945 101 F CA 0.337 58.214 58.000 -0.205 0.000 0.948 101 F CB -1.498 37.271 39.000 -0.386 0.000 0.898 101 F HN 0.278 nan 8.300 nan 0.000 0.746 102 D N 2.102 122.539 120.400 0.061 0.000 2.551 102 D HA 0.463 5.104 4.640 0.001 0.000 0.223 102 D C -0.025 176.143 176.300 -0.219 0.000 1.144 102 D CA 0.326 54.312 54.000 -0.025 0.000 1.025 102 D CB 0.001 40.918 40.800 0.195 0.000 1.085 102 D HN 0.461 nan 8.370 nan 0.000 0.506 103 I N 0.802 121.160 120.570 -0.353 0.000 2.775 103 I HA 0.677 4.848 4.170 0.001 0.000 0.295 103 I C -1.904 174.094 176.117 -0.198 0.000 1.287 103 I CA -0.602 60.492 61.300 -0.344 0.000 1.029 103 I CB 1.769 39.358 38.000 -0.685 0.000 1.282 103 I HN 0.243 nan 8.210 nan 0.000 0.426 104 A N 5.798 128.634 122.820 0.027 0.000 2.594 104 A HA 0.797 5.117 4.320 0.001 0.000 0.295 104 A C -2.036 175.740 177.584 0.320 0.000 1.071 104 A CA -0.496 51.684 52.037 0.239 0.000 0.685 104 A CB 1.962 21.033 19.000 0.119 0.000 1.285 104 A HN 0.423 nan 8.150 nan 0.000 0.405 105 V N 1.853 121.994 119.914 0.378 0.000 2.604 105 V HA 0.538 4.659 4.120 0.001 0.000 0.305 105 V C -0.653 175.605 176.094 0.272 0.000 1.043 105 V CA -0.395 62.087 62.300 0.304 0.000 0.888 105 V CB 1.574 33.530 31.823 0.222 0.000 0.995 105 V HN 0.724 nan 8.190 nan 0.000 0.429 106 L N 4.919 126.305 121.223 0.271 0.000 2.313 106 L HA 0.643 4.984 4.340 0.001 0.000 0.283 106 L C 0.045 176.991 176.870 0.127 0.000 1.013 106 L CA -0.497 54.467 54.840 0.207 0.000 0.816 106 L CB 1.513 43.700 42.059 0.213 0.000 1.236 106 L HN 0.546 nan 8.230 nan 0.000 0.419 107 R N 3.761 124.266 120.500 0.008 0.000 2.265 107 R HA 0.575 4.916 4.340 0.001 0.000 0.319 107 R C -0.887 175.341 176.300 -0.120 0.000 1.006 107 R CA -0.586 55.336 56.100 -0.296 0.000 0.880 107 R CB 0.868 30.980 30.300 -0.313 0.000 1.077 107 R HN 0.610 nan 8.270 nan 0.000 0.454 108 L N 4.636 125.820 121.223 -0.064 0.000 2.418 108 L HA 0.218 4.559 4.340 0.001 0.000 0.265 108 L C 1.452 178.406 176.870 0.141 0.000 1.143 108 L CA -0.329 54.546 54.840 0.059 0.000 0.809 108 L CB 1.057 43.144 42.059 0.046 0.000 1.124 108 L HN 0.662 nan 8.230 nan 0.000 0.456 109 K N 0.058 120.529 120.400 0.118 0.000 2.097 109 K HA -0.037 4.283 4.320 0.001 0.000 0.205 109 K C 0.526 177.257 176.600 0.220 0.000 1.050 109 K CA 1.174 57.528 56.287 0.111 0.000 0.938 109 K CB -0.047 32.483 32.500 0.050 0.000 0.718 109 K HN 0.813 nan 8.250 nan 0.000 0.442 110 T N -0.324 114.369 114.554 0.233 0.000 2.893 110 T HA 0.344 4.694 4.350 0.001 0.000 0.291 110 T C -2.940 171.746 174.700 -0.024 0.000 1.028 110 T CA -2.480 59.726 62.100 0.177 0.000 0.995 110 T CB 2.458 71.372 68.868 0.077 0.000 1.051 110 T HN -0.192 nan 8.240 nan 0.000 0.470 111 P HA 0.316 nan 4.420 nan 0.000 0.271 111 P C -0.372 176.688 177.300 -0.401 0.000 1.216 111 P CA -0.483 62.064 63.100 -0.922 0.000 0.776 111 P CB 0.709 31.752 31.700 -1.095 0.000 0.881 112 I N 1.995 122.250 120.570 -0.524 0.000 2.529 112 I HA 0.088 4.258 4.170 0.001 0.000 0.284 112 I C 0.912 176.764 176.117 -0.442 0.000 1.082 112 I CA 0.287 61.360 61.300 -0.379 0.000 1.406 112 I CB 0.446 38.250 38.000 -0.326 0.000 1.405 112 I HN 0.229 nan 8.210 nan 0.000 0.548 113 T N 6.714 121.136 114.554 -0.219 0.000 2.733 113 T HA 0.369 4.720 4.350 0.001 0.000 0.294 113 T C -0.155 174.481 174.700 -0.107 0.000 0.956 113 T CA -0.379 61.578 62.100 -0.237 0.000 0.987 113 T CB 0.002 68.814 68.868 -0.093 0.000 0.920 113 T HN 0.058 nan 8.240 nan 0.000 0.470 114 F N 4.334 124.272 119.950 -0.021 0.000 2.459 114 F HA 0.528 5.056 4.527 0.001 0.000 0.346 114 F C 1.388 177.183 175.800 -0.008 0.000 1.128 114 F CA -0.839 57.155 58.000 -0.011 0.000 1.268 114 F CB 0.361 39.361 39.000 -0.000 0.000 1.161 114 F HN 0.585 nan 8.300 nan 0.000 0.583 115 R N 1.077 121.697 120.500 0.201 0.000 2.921 115 R HA 0.500 4.841 4.340 0.001 0.000 0.268 115 R C -1.304 175.022 176.300 0.044 0.000 1.008 115 R CA -1.237 54.919 56.100 0.094 0.000 0.876 115 R CB 0.682 31.020 30.300 0.065 0.000 1.395 115 R HN 0.396 nan 8.270 nan 0.000 0.443 116 M N 2.571 122.180 119.600 0.015 0.000 2.260 116 M HA 0.125 4.606 4.480 0.001 0.000 0.348 116 M C -0.211 176.069 176.300 -0.032 0.000 1.342 116 M CA 0.990 56.279 55.300 -0.017 0.000 1.040 116 M CB -0.511 32.079 32.600 -0.016 0.000 1.810 116 M HN 0.719 nan 8.290 nan 0.000 0.453 117 N N 1.903 120.555 118.700 -0.081 0.000 2.909 117 N HA -0.143 4.598 4.740 0.001 0.000 0.242 117 N C -1.333 174.124 175.510 -0.089 0.000 0.975 117 N CA 1.067 54.051 53.050 -0.111 0.000 0.921 117 N CB -1.298 37.147 38.487 -0.070 0.000 1.112 117 N HN 0.495 nan 8.380 nan 0.000 0.581 118 V N -0.255 119.632 119.914 -0.045 0.000 2.595 118 V HA 0.800 4.920 4.120 0.001 0.000 0.269 118 V C -0.255 175.852 176.094 0.022 0.000 0.982 118 V CA -0.236 62.081 62.300 0.028 0.000 0.873 118 V CB 1.543 33.439 31.823 0.122 0.000 1.051 118 V HN 0.370 nan 8.190 nan 0.000 0.466 119 A N 6.273 129.011 122.820 -0.137 0.000 2.594 119 A HA 1.036 5.356 4.320 0.001 0.000 0.295 119 A C -3.245 174.186 177.584 -0.254 0.000 1.071 119 A CA -1.473 50.316 52.037 -0.413 0.000 0.685 119 A CB 2.610 21.465 19.000 -0.242 0.000 1.285 119 A HN 0.418 nan 8.150 nan 0.000 0.405 120 P HA 0.499 nan 4.420 nan 0.000 0.276 120 P C -0.245 177.100 177.300 0.074 0.000 1.244 120 P CA 0.010 63.053 63.100 -0.095 0.000 0.801 120 P CB 1.467 33.066 31.700 -0.168 0.000 1.006 121 A N 1.636 124.478 122.820 0.036 0.000 2.293 121 A HA 0.435 4.755 4.320 0.001 0.000 0.302 121 A C 0.120 177.594 177.584 -0.184 0.000 1.119 121 A CA -0.440 51.423 52.037 -0.290 0.000 0.823 121 A CB -0.008 18.657 19.000 -0.558 0.000 1.097 121 A HN 0.627 nan 8.150 nan 0.000 0.491 122 C N 1.398 120.533 119.300 -0.275 0.000 2.539 122 C HA 0.486 4.946 4.460 0.001 0.000 0.392 122 C C 0.865 175.891 174.990 0.060 0.000 1.269 122 C CA -0.346 58.579 59.018 -0.154 0.000 2.250 122 C CB -0.742 26.762 27.740 -0.394 0.000 2.584 122 C HN 0.739 nan 8.230 nan 0.000 0.589 123 L N 1.845 123.150 121.223 0.137 0.000 2.472 123 L HA 0.496 4.836 4.340 0.001 0.000 0.256 123 L C 0.486 177.529 176.870 0.287 0.000 1.111 123 L CA -0.272 54.689 54.840 0.201 0.000 0.800 123 L CB 0.402 42.546 42.059 0.141 0.000 1.286 123 L HN 0.616 nan 8.230 nan 0.000 0.479 124 E N 0.557 120.802 120.200 0.076 0.000 2.195 124 E HA 0.181 4.531 4.350 0.001 0.000 0.271 124 E C 0.290 176.944 176.600 0.091 0.000 0.923 124 E CA -0.464 55.970 56.400 0.057 0.000 0.790 124 E CB 1.945 31.642 29.700 -0.005 0.000 1.155 124 E HN 0.461 nan 8.360 nan 0.000 0.402 125 R N 2.982 123.516 120.500 0.058 0.000 2.103 125 R HA -0.183 4.157 4.340 0.001 0.000 0.234 125 R C 0.992 177.294 176.300 0.003 0.000 1.132 125 R CA 2.398 58.516 56.100 0.030 0.000 0.925 125 R CB -0.071 30.241 30.300 0.021 0.000 0.842 125 R HN 0.548 nan 8.270 nan 0.000 0.430 126 D N -0.626 119.781 120.400 0.013 0.000 2.123 126 D HA -0.224 4.417 4.640 0.001 0.000 0.196 126 D C 1.527 177.817 176.300 -0.017 0.000 0.992 126 D CA 1.240 55.234 54.000 -0.010 0.000 0.833 126 D CB -0.528 40.273 40.800 0.003 0.000 0.954 126 D HN 0.437 nan 8.370 nan 0.000 0.455 127 W N 1.911 123.110 121.300 -0.169 0.000 2.388 127 W HA -0.044 4.616 4.660 0.001 0.000 0.294 127 W C 2.389 178.735 176.519 -0.289 0.000 1.212 127 W CA 2.022 59.225 57.345 -0.235 0.000 1.271 127 W CB -0.192 29.105 29.460 -0.271 0.000 1.126 127 W HN -0.037 nan 8.180 nan 0.000 0.535 128 A N 0.191 122.917 122.820 -0.156 0.000 1.902 128 A HA -0.201 4.120 4.320 0.001 0.000 0.217 128 A C 1.940 179.272 177.584 -0.419 0.000 1.181 128 A CA 1.780 53.597 52.037 -0.366 0.000 0.623 128 A CB -0.802 18.123 19.000 -0.125 0.000 0.818 128 A HN 0.298 nan 8.150 nan 0.000 0.443 129 E N 0.591 120.620 120.200 -0.285 0.000 2.077 129 E HA -0.120 4.231 4.350 0.001 0.000 0.193 129 E C 1.770 178.173 176.600 -0.329 0.000 0.989 129 E CA 1.493 57.729 56.400 -0.274 0.000 0.800 129 E CB -0.389 29.203 29.700 -0.181 0.000 0.746 129 E HN 0.670 nan 8.360 nan 0.000 0.452 130 S N 0.461 115.954 115.700 -0.345 0.000 2.667 130 S HA 0.114 4.585 4.470 0.001 0.000 0.251 130 S C 0.982 175.305 174.600 -0.462 0.000 1.075 130 S CA -0.155 57.842 58.200 -0.339 0.000 1.130 130 S CB 0.003 63.055 63.200 -0.247 0.000 0.795 130 S HN 0.096 nan 8.310 nan 0.000 0.462 131 M N 0.305 119.545 119.600 -0.599 0.000 2.808 131 M HA -0.209 4.272 4.480 0.001 0.000 0.153 131 M C 1.180 176.966 176.300 -0.857 0.000 0.687 131 M CA 2.074 56.879 55.300 -0.825 0.000 0.572 131 M CB -3.291 28.937 32.600 -0.619 0.000 2.099 131 M HN 0.808 nan 8.290 nan 0.000 0.295 132 T N -3.345 110.860 114.554 -0.581 0.000 3.069 132 T HA 0.231 4.581 4.350 0.001 0.000 0.252 132 T C 0.823 175.341 174.700 -0.303 0.000 1.053 132 T CA -0.158 61.693 62.100 -0.416 0.000 0.964 132 T CB 0.600 69.286 68.868 -0.304 0.000 1.005 132 T HN 0.351 nan 8.240 nan 0.000 0.532 133 Q N 1.570 121.192 119.800 -0.296 0.000 2.443 133 Q HA 0.252 4.593 4.340 0.001 0.000 0.232 133 Q C 1.282 177.303 176.000 0.035 0.000 1.026 133 Q CA -0.025 55.731 55.803 -0.078 0.000 0.924 133 Q CB 1.304 30.060 28.738 0.030 0.000 1.256 133 Q HN 0.373 nan 8.270 nan 0.000 0.519 134 K N 0.074 120.523 120.400 0.082 0.000 2.062 134 K HA -0.079 4.242 4.320 0.001 0.000 0.205 134 K C 0.554 177.283 176.600 0.216 0.000 1.051 134 K CA 1.384 57.743 56.287 0.120 0.000 0.941 134 K CB 0.284 32.819 32.500 0.058 0.000 0.719 134 K HN 0.762 nan 8.250 nan 0.000 0.440 135 T N -3.004 111.661 114.554 0.185 0.000 2.865 135 T HA 0.701 5.051 4.350 0.001 0.000 0.294 135 T C -0.118 174.591 174.700 0.014 0.000 1.119 135 T CA -0.748 61.395 62.100 0.072 0.000 1.007 135 T CB 2.029 70.911 68.868 0.023 0.000 1.225 135 T HN 0.156 nan 8.240 nan 0.000 0.515 136 G N 0.028 108.712 108.800 -0.193 0.000 2.730 136 G HA2 0.683 4.644 3.960 0.001 0.000 0.289 136 G HA3 0.683 4.644 3.960 0.001 0.000 0.289 136 G C -1.530 173.172 174.900 -0.331 0.000 1.341 136 G CA -0.941 43.953 45.100 -0.343 0.000 0.932 136 G HN 0.746 nan 8.290 nan 0.000 0.481 137 I N 0.865 121.207 120.570 -0.381 0.000 2.436 137 I HA 0.449 4.619 4.170 0.001 0.000 0.289 137 I C -0.366 175.636 176.117 -0.193 0.000 1.010 137 I CA -0.853 60.343 61.300 -0.173 0.000 1.098 137 I CB 1.085 39.093 38.000 0.013 0.000 1.266 137 I HN 0.264 nan 8.210 nan 0.000 0.434 138 V N 6.525 126.398 119.914 -0.068 0.000 2.769 138 V HA 0.861 4.981 4.120 0.001 0.000 0.312 138 V C -0.213 175.915 176.094 0.057 0.000 1.058 138 V CA -0.064 62.268 62.300 0.055 0.000 0.952 138 V CB 2.147 34.086 31.823 0.192 0.000 1.019 138 V HN 0.991 nan 8.190 nan 0.000 0.445 139 S N 3.388 119.134 115.700 0.078 0.000 2.596 139 S HA 1.028 5.499 4.470 0.001 0.000 0.270 139 S C -0.421 174.182 174.600 0.006 0.000 1.155 139 S CA -0.123 58.083 58.200 0.010 0.000 0.827 139 S CB 1.643 64.835 63.200 -0.013 0.000 1.130 139 S HN 2.118 nan 8.310 nan 0.000 0.467 140 G N -0.300 108.444 108.800 -0.092 0.000 2.324 140 G HA2 0.427 4.388 3.960 0.001 0.000 0.293 140 G HA3 0.427 4.388 3.960 0.001 0.000 0.293 140 G C -1.348 173.432 174.900 -0.200 0.000 1.297 140 G CA -0.803 44.257 45.100 -0.066 0.000 0.853 140 G HN 0.618 nan 8.290 nan 0.000 0.535 141 F N 1.656 121.609 119.950 0.005 0.000 2.684 141 F HA 0.431 4.959 4.527 0.001 0.000 0.298 141 F C 1.735 177.544 175.800 0.016 0.000 1.120 141 F CA 0.200 58.204 58.000 0.006 0.000 1.332 141 F CB 0.804 39.804 39.000 -0.001 0.000 0.986 141 F HN 0.658 nan 8.300 nan 0.000 0.524 142 G N 0.341 109.229 108.800 0.148 0.000 2.611 142 G HA2 0.236 4.197 3.960 0.001 0.000 0.273 142 G HA3 0.236 4.197 3.960 0.001 0.000 0.273 142 G C 0.093 175.047 174.900 0.089 0.000 1.305 142 G CA -0.775 44.392 45.100 0.111 0.000 1.010 142 G HN 0.152 nan 8.290 nan 0.000 0.509 143 R N -1.036 119.509 120.500 0.076 0.000 2.638 143 R HA 0.075 4.416 4.340 0.001 0.000 0.268 143 R C 1.509 177.846 176.300 0.062 0.000 1.006 143 R CA 0.872 57.015 56.100 0.071 0.000 1.088 143 R CB 0.239 30.576 30.300 0.062 0.000 0.950 143 R HN 0.658 nan 8.270 nan 0.000 0.419 144 T N -1.709 112.892 114.554 0.079 0.000 3.107 144 T HA 0.031 4.381 4.350 0.001 0.000 0.249 144 T C 0.536 175.310 174.700 0.124 0.000 1.096 144 T CA 0.241 62.388 62.100 0.078 0.000 1.012 144 T CB -0.078 68.833 68.868 0.071 0.000 0.977 144 T HN 0.665 nan 8.240 nan 0.000 0.527 148 K N 0.504 120.931 120.400 0.044 0.000 3.193 148 K HA -0.227 4.094 4.320 0.001 0.000 0.294 148 K C 0.252 176.932 176.600 0.134 0.000 1.185 148 K CA 1.115 57.456 56.287 0.090 0.000 0.866 148 K CB -1.260 31.292 32.500 0.087 0.000 1.227 148 K HN 0.559 nan 8.250 nan 0.000 0.467 149 G N 0.367 109.270 108.800 0.172 0.000 2.568 149 G HA2 0.473 4.434 3.960 0.001 0.000 0.293 149 G HA3 0.473 4.434 3.960 0.001 0.000 0.293 149 G C -0.474 174.485 174.900 0.098 0.000 1.347 149 G CA -0.770 44.420 45.100 0.151 0.000 1.039 149 G HN 0.087 nan 8.290 nan 0.000 0.523 150 R N -0.202 120.345 120.500 0.080 0.000 2.582 150 R HA 0.164 4.505 4.340 0.001 0.000 0.271 150 R C 0.275 176.623 176.300 0.079 0.000 1.078 150 R CA -0.105 56.038 56.100 0.070 0.000 1.127 150 R CB 0.604 30.938 30.300 0.056 0.000 1.038 150 R HN 0.532 nan 8.270 nan 0.000 0.500 151 Q N 0.510 120.360 119.800 0.083 0.000 2.394 151 Q HA 0.040 4.381 4.340 0.001 0.000 0.248 151 Q C -0.092 175.973 176.000 0.108 0.000 0.992 151 Q CA 0.174 56.037 55.803 0.100 0.000 0.888 151 Q CB 1.248 30.052 28.738 0.109 0.000 1.257 151 Q HN 0.418 nan 8.270 nan 0.000 0.462 152 S N 0.182 115.959 115.700 0.127 0.000 2.548 152 S HA 0.055 4.526 4.470 0.001 0.000 0.277 152 S C 1.046 175.770 174.600 0.207 0.000 1.315 152 S CA -0.250 58.026 58.200 0.127 0.000 1.050 152 S CB 0.603 63.850 63.200 0.079 0.000 0.918 152 S HN 0.713 nan 8.310 nan 0.000 0.497 153 T N 2.553 117.204 114.554 0.162 0.000 3.100 153 T HA 0.272 4.623 4.350 0.001 0.000 0.253 153 T C 0.519 175.382 174.700 0.272 0.000 1.118 153 T CA -0.026 62.188 62.100 0.189 0.000 1.058 153 T CB 0.010 68.940 68.868 0.104 0.000 0.953 153 T HN 0.382 nan 8.240 nan 0.000 0.515 154 R N 0.892 121.503 120.500 0.185 0.000 2.711 154 R HA 0.554 4.895 4.340 0.001 0.000 0.284 154 R C -0.842 175.317 176.300 -0.235 0.000 0.968 154 R CA -1.505 54.640 56.100 0.074 0.000 0.924 154 R CB 1.321 31.623 30.300 0.005 0.000 1.162 154 R HN 0.211 nan 8.270 nan 0.000 0.465 155 L N 2.236 123.158 121.223 -0.502 0.000 2.410 155 L HA 0.206 4.547 4.340 0.001 0.000 0.273 155 L C -0.270 176.341 176.870 -0.431 0.000 1.144 155 L CA 0.870 55.154 54.840 -0.927 0.000 0.863 155 L CB 0.118 41.736 42.059 -0.735 0.000 1.140 155 L HN 0.417 nan 8.230 nan 0.000 0.463 156 K N 6.341 126.519 120.400 -0.370 0.000 2.281 156 K HA 0.736 5.057 4.320 0.001 0.000 0.242 156 K C -0.760 175.752 176.600 -0.147 0.000 0.971 156 K CA -0.795 55.377 56.287 -0.191 0.000 0.834 156 K CB 2.110 34.536 32.500 -0.123 0.000 1.181 156 K HN 0.754 nan 8.250 nan 0.000 0.435 157 M N 0.520 120.065 119.600 -0.092 0.000 2.593 157 M HA 0.687 5.168 4.480 0.001 0.000 0.290 157 M C -1.777 174.507 176.300 -0.027 0.000 1.244 157 M CA -1.267 53.999 55.300 -0.055 0.000 0.857 157 M CB 1.974 34.538 32.600 -0.060 0.000 1.738 157 M HN 0.474 nan 8.290 nan 0.000 0.461 158 L N 1.072 122.290 121.223 -0.008 0.000 2.526 158 L HA 0.488 4.829 4.340 0.001 0.000 0.263 158 L C -1.318 175.551 176.870 -0.001 0.000 0.943 158 L CA 0.013 54.855 54.840 0.003 0.000 0.859 158 L CB 2.440 44.510 42.059 0.018 0.000 1.313 158 L HN 0.970 nan 8.230 nan 0.000 0.406 159 E N 3.584 123.784 120.200 0.001 0.000 2.259 159 E HA 0.570 4.921 4.350 0.001 0.000 0.281 159 E C -1.209 175.386 176.600 -0.008 0.000 1.037 159 E CA -0.582 55.814 56.400 -0.008 0.000 0.854 159 E CB 1.027 30.733 29.700 0.009 0.000 1.051 159 E HN 0.552 nan 8.360 nan 0.000 0.409 160 V N 2.404 122.294 119.914 -0.041 0.000 2.531 160 V HA 0.564 4.685 4.120 0.001 0.000 0.301 160 V C -2.662 173.396 176.094 -0.060 0.000 1.034 160 V CA -2.811 59.476 62.300 -0.021 0.000 0.865 160 V CB 1.270 33.097 31.823 0.008 0.000 0.995 160 V HN 0.598 nan 8.190 nan 0.000 0.424 161 P HA 0.303 nan 4.420 nan 0.000 0.275 161 P C -0.900 176.391 177.300 -0.016 0.000 1.227 161 P CA 0.074 63.179 63.100 0.008 0.000 0.781 161 P CB 0.166 31.893 31.700 0.044 0.000 0.906 162 Y N 0.879 121.191 120.300 0.020 0.000 2.497 162 Y HA 0.161 4.712 4.550 0.001 0.000 0.334 162 Y C 0.905 176.772 175.900 -0.056 0.000 1.199 162 Y CA 0.630 58.729 58.100 -0.002 0.000 1.425 162 Y CB 0.312 38.736 38.460 -0.061 0.000 1.291 162 Y HN 0.070 nan 8.280 nan 0.000 0.562 163 V N 3.249 123.199 119.914 0.059 0.000 2.555 163 V HA 0.107 4.228 4.120 0.001 0.000 0.302 163 V C -0.447 175.585 176.094 -0.105 0.000 1.038 163 V CA -1.337 60.873 62.300 -0.149 0.000 0.887 163 V CB 1.794 33.306 31.823 -0.519 0.000 0.991 163 V HN 0.741 nan 8.190 nan 0.000 0.434 164 D N 2.781 123.113 120.400 -0.113 0.000 2.533 164 D HA -0.024 4.616 4.640 0.001 0.000 0.236 164 D C 1.376 177.631 176.300 -0.075 0.000 1.137 164 D CA 0.377 54.332 54.000 -0.075 0.000 0.867 164 D CB 0.670 41.433 40.800 -0.062 0.000 1.170 164 D HN 0.536 nan 8.370 nan 0.000 0.474 165 R N 3.232 123.709 120.500 -0.038 0.000 2.105 165 R HA -0.202 4.138 4.340 0.001 0.000 0.239 165 R C 1.210 177.504 176.300 -0.010 0.000 1.135 165 R CA 1.536 57.627 56.100 -0.014 0.000 0.967 165 R CB -0.048 30.250 30.300 -0.002 0.000 0.861 165 R HN 0.576 nan 8.270 nan 0.000 0.442 166 N N -0.111 118.581 118.700 -0.013 0.000 2.171 166 N HA -0.085 4.656 4.740 0.001 0.000 0.184 166 N C 1.750 177.267 175.510 0.011 0.000 1.021 166 N CA 1.446 54.497 53.050 0.002 0.000 0.854 166 N CB -0.171 38.315 38.487 -0.002 0.000 0.994 166 N HN 0.155 nan 8.380 nan 0.000 0.426 167 S N 0.799 116.496 115.700 -0.005 0.000 2.368 167 S HA -0.135 4.336 4.470 0.001 0.000 0.225 167 S C 2.279 176.918 174.600 0.065 0.000 1.030 167 S CA 0.709 58.923 58.200 0.023 0.000 0.999 167 S CB -0.496 62.696 63.200 -0.013 0.000 0.844 167 S HN 0.489 nan 8.310 nan 0.000 0.459 168 c N 2.177 120.769 118.600 -0.014 0.000 2.432 168 c HA -0.050 4.521 4.570 0.001 0.000 0.277 168 c C 2.519 176.676 174.090 0.112 0.000 1.249 168 c CA 0.929 57.290 56.329 0.052 0.000 1.725 168 c CB -1.122 41.361 42.510 -0.044 0.000 2.028 168 c HN 0.538 nan 8.230 nan 0.000 0.477 169 K N 0.198 120.643 120.400 0.074 0.000 2.063 169 K HA -0.125 4.196 4.320 0.001 0.000 0.208 169 K C 1.893 178.540 176.600 0.078 0.000 1.048 169 K CA 1.411 57.747 56.287 0.083 0.000 0.928 169 K CB -0.331 32.204 32.500 0.060 0.000 0.713 169 K HN 0.540 nan 8.250 nan 0.000 0.442 170 L N 1.049 122.314 121.223 0.070 0.000 2.131 170 L HA -0.161 4.179 4.340 0.001 0.000 0.210 170 L C 2.537 179.446 176.870 0.066 0.000 1.092 170 L CA 1.313 56.188 54.840 0.058 0.000 0.759 170 L CB -0.496 41.594 42.059 0.052 0.000 0.903 170 L HN 0.284 nan 8.230 nan 0.000 0.435 171 S N -2.263 113.504 115.700 0.110 0.000 2.496 171 S HA -0.033 4.437 4.470 0.001 0.000 0.224 171 S C 1.088 175.732 174.600 0.072 0.000 0.996 171 S CA -0.012 58.246 58.200 0.097 0.000 0.927 171 S CB -0.013 63.294 63.200 0.180 0.000 0.774 171 S HN 0.245 nan 8.310 nan 0.000 0.524 172 S N 0.491 116.252 115.700 0.101 0.000 2.508 172 S HA 0.479 4.949 4.470 0.001 0.000 0.284 172 S C 0.876 175.486 174.600 0.017 0.000 1.192 172 S CA -0.636 57.639 58.200 0.124 0.000 1.070 172 S CB 1.274 64.621 63.200 0.245 0.000 1.004 172 S HN 0.345 nan 8.310 nan 0.000 0.493 173 S N 3.399 119.028 115.700 -0.118 0.000 2.453 173 S HA 0.168 4.638 4.470 0.001 0.000 0.231 173 S C -0.163 174.082 174.600 -0.590 0.000 1.005 173 S CA 0.741 58.666 58.200 -0.458 0.000 0.949 173 S CB -0.228 62.468 63.200 -0.840 0.000 0.774 173 S HN 0.666 nan 8.310 nan 0.000 0.510 174 F N 0.289 120.282 119.950 0.072 0.000 2.523 174 F HA 0.523 5.050 4.527 0.001 0.000 0.329 174 F C 0.213 176.077 175.800 0.108 0.000 1.061 174 F CA -1.634 56.374 58.000 0.013 0.000 0.967 174 F CB 0.456 39.335 39.000 -0.201 0.000 1.218 174 F HN -0.164 nan 8.300 nan 0.000 0.480 175 I N 3.661 124.384 120.570 0.255 0.000 2.618 175 I HA -0.001 4.170 4.170 0.001 0.000 0.284 175 I C -0.359 175.912 176.117 0.256 0.000 1.146 175 I CA 0.219 61.633 61.300 0.190 0.000 1.425 175 I CB 0.125 38.195 38.000 0.117 0.000 1.383 175 I HN 0.192 nan 8.210 nan 0.000 0.562 176 I N 6.331 127.032 120.570 0.218 0.000 2.304 176 I HA 0.180 4.351 4.170 0.001 0.000 0.291 176 I C 0.759 176.952 176.117 0.125 0.000 1.018 176 I CA -0.211 61.217 61.300 0.214 0.000 1.260 176 I CB 0.827 38.918 38.000 0.151 0.000 1.390 176 I HN 0.586 nan 8.210 nan 0.000 0.475 177 T N 2.658 117.276 114.554 0.107 0.000 2.862 177 T HA 0.271 4.622 4.350 0.001 0.000 0.276 177 T C 1.029 175.734 174.700 0.008 0.000 0.974 177 T CA -0.625 61.494 62.100 0.032 0.000 0.966 177 T CB 1.131 69.982 68.868 -0.029 0.000 1.072 177 T HN 0.646 nan 8.240 nan 0.000 0.538 178 Q N 0.525 120.303 119.800 -0.036 0.000 2.437 178 Q HA -0.051 4.289 4.340 0.001 0.000 0.210 178 Q C 1.000 176.957 176.000 -0.071 0.000 0.972 178 Q CA 0.942 56.717 55.803 -0.047 0.000 0.903 178 Q CB -0.385 28.314 28.738 -0.066 0.000 0.967 178 Q HN 0.542 nan 8.270 nan 0.000 0.486 179 N N 0.031 118.664 118.700 -0.111 0.000 2.383 179 N HA 0.185 4.926 4.740 0.001 0.000 0.192 179 N C -0.236 175.333 175.510 0.099 0.000 1.141 179 N CA 0.493 53.494 53.050 -0.082 0.000 0.851 179 N CB 0.288 38.652 38.487 -0.206 0.000 0.976 179 N HN 0.378 nan 8.380 nan 0.000 0.465 180 M N -0.121 119.538 119.600 0.098 0.000 2.690 180 M HA 0.504 4.985 4.480 0.001 0.000 0.302 180 M C -1.056 175.361 176.300 0.195 0.000 1.234 180 M CA -1.074 54.297 55.300 0.118 0.000 0.853 180 M CB 2.461 35.117 32.600 0.093 0.000 1.748 180 M HN -0.063 nan 8.290 nan 0.000 0.469 181 F N -1.321 118.645 119.950 0.025 0.000 2.645 181 F HA 0.850 5.378 4.527 0.001 0.000 0.310 181 F C -1.654 174.153 175.800 0.012 0.000 1.102 181 F CA -1.278 56.726 58.000 0.005 0.000 0.952 181 F CB 0.864 39.869 39.000 0.008 0.000 1.326 181 F HN 0.555 nan 8.300 nan 0.000 0.456 182 c N 1.985 120.684 118.600 0.166 0.000 2.454 182 c HA 1.023 5.594 4.570 0.001 0.000 0.336 182 c C 0.084 174.236 174.090 0.103 0.000 1.189 182 c CA -0.196 56.145 56.329 0.021 0.000 1.877 182 c CB 0.598 43.059 42.510 -0.082 0.000 2.348 182 c HN 1.172 nan 8.230 nan 0.000 0.508 183 A N 1.272 124.145 122.820 0.089 0.000 2.604 183 A HA 0.984 5.305 4.320 0.001 0.000 0.295 183 A C -0.176 177.507 177.584 0.165 0.000 1.067 183 A CA 0.378 52.446 52.037 0.052 0.000 0.683 183 A CB 1.107 20.018 19.000 -0.149 0.000 1.281 183 A HN 2.438 nan 8.150 nan 0.000 0.407 184 G N -0.339 108.541 108.800 0.133 0.000 2.250 184 G HA2 0.338 4.299 3.960 0.001 0.000 0.196 184 G HA3 0.338 4.299 3.960 0.001 0.000 0.196 184 G C 1.055 176.100 174.900 0.242 0.000 1.308 184 G CA 0.765 45.982 45.100 0.194 0.000 1.207 184 G HN 2.238 nan 8.290 nan 0.000 0.505 185 T N -0.502 114.030 114.554 -0.037 0.000 2.858 185 T HA -0.248 4.103 4.350 0.001 0.000 0.263 185 T C 1.228 175.918 174.700 -0.016 0.000 1.072 185 T CA 2.378 64.456 62.100 -0.035 0.000 1.141 185 T CB -0.405 68.452 68.868 -0.018 0.000 0.821 185 T HN 0.754 nan 8.240 nan 0.000 0.517 186 K N 1.631 122.032 120.400 0.003 0.000 2.484 186 K HA -0.036 4.285 4.320 0.001 0.000 0.280 186 K C 0.185 176.787 176.600 0.004 0.000 1.013 186 K CA -0.047 56.247 56.287 0.010 0.000 1.029 186 K CB 0.312 32.826 32.500 0.023 0.000 0.902 186 K HN 0.205 nan 8.250 nan 0.000 0.481 187 Q N 3.984 123.788 119.800 0.007 0.000 3.184 187 Q HA 0.069 4.410 4.340 0.001 0.000 0.288 187 Q C -0.958 175.048 176.000 0.010 0.000 1.412 187 Q CA 0.621 56.427 55.803 0.005 0.000 0.991 187 Q CB 0.033 28.782 28.738 0.017 0.000 1.688 187 Q HN 0.517 nan 8.270 nan 0.000 0.554 188 E N 0.761 120.967 120.200 0.010 0.000 2.308 188 E HA 0.474 4.825 4.350 0.001 0.000 0.275 188 E C -1.331 175.282 176.600 0.021 0.000 0.890 188 E CA -0.509 55.901 56.400 0.017 0.000 0.754 188 E CB 1.902 31.616 29.700 0.024 0.000 1.207 188 E HN 0.099 nan 8.360 nan 0.000 0.426 189 D N 0.325 120.737 120.400 0.021 0.000 2.807 189 D HA 0.421 5.062 4.640 0.001 0.000 0.279 189 D C -1.565 174.752 176.300 0.029 0.000 1.247 189 D CA -0.314 53.704 54.000 0.030 0.000 0.749 189 D CB 1.333 42.131 40.800 -0.004 0.000 1.264 189 D HN 0.454 nan 8.370 nan 0.000 0.421 190 A N -0.034 122.810 122.820 0.039 0.000 2.259 190 A HA 0.744 5.065 4.320 0.001 0.000 0.278 190 A C 0.009 177.584 177.584 -0.015 0.000 1.107 190 A CA -0.100 51.953 52.037 0.027 0.000 0.828 190 A CB 0.693 19.715 19.000 0.036 0.000 1.111 190 A HN 0.702 nan 8.150 nan 0.000 0.498 191 c N -1.551 117.045 118.600 -0.007 0.000 3.336 191 c HA 0.551 5.121 4.570 0.001 0.000 0.339 191 c C -0.231 173.868 174.090 0.015 0.000 1.468 191 c CA -0.494 55.828 56.329 -0.011 0.000 1.287 191 c CB 1.060 43.565 42.510 -0.009 0.000 1.682 191 c HN 1.051 nan 8.230 nan 0.000 0.451 192 Q N 0.574 120.389 119.800 0.024 0.000 2.315 192 Q HA 0.393 4.733 4.340 0.001 0.000 0.289 192 Q C 1.102 177.149 176.000 0.079 0.000 1.044 192 Q CA 1.901 57.739 55.803 0.059 0.000 0.920 192 Q CB 0.325 29.096 28.738 0.055 0.000 1.214 192 Q HN 1.608 nan 8.270 nan 0.000 0.392 193 G N 3.595 112.456 108.800 0.102 0.000 2.279 193 G HA2 -0.219 3.742 3.960 0.001 0.000 0.223 193 G HA3 -0.219 3.742 3.960 0.001 0.000 0.223 193 G C 0.438 175.389 174.900 0.084 0.000 1.015 193 G CA 0.241 45.401 45.100 0.101 0.000 0.621 193 G HN 0.739 nan 8.290 nan 0.000 0.506 194 D N 1.367 121.812 120.400 0.075 0.000 2.333 194 D HA 0.174 4.815 4.640 0.001 0.000 0.208 194 D C 1.387 177.722 176.300 0.059 0.000 0.984 194 D CA 0.885 54.926 54.000 0.069 0.000 0.873 194 D CB -0.002 40.831 40.800 0.055 0.000 0.935 194 D HN 0.441 nan 8.370 nan 0.000 0.521 195 S N -0.130 115.612 115.700 0.070 0.000 2.642 195 S HA 0.239 4.709 4.470 0.001 0.000 0.308 195 S C 1.620 176.222 174.600 0.003 0.000 1.255 195 S CA 0.687 58.943 58.200 0.095 0.000 1.057 195 S CB 0.728 64.073 63.200 0.241 0.000 0.785 195 S HN 0.475 nan 8.310 nan 0.000 0.500 196 G N 2.073 110.872 108.800 -0.002 0.000 2.253 196 G HA2 -0.184 3.776 3.960 0.001 0.000 0.251 196 G HA3 -0.184 3.776 3.960 0.001 0.000 0.251 196 G C 0.448 175.365 174.900 0.028 0.000 0.998 196 G CA 0.017 45.089 45.100 -0.047 0.000 0.621 196 G HN 1.187 nan 8.290 nan 0.000 0.524 197 G N 0.813 109.651 108.800 0.065 0.000 2.621 197 G HA2 0.598 4.559 3.960 0.001 0.000 0.271 197 G HA3 0.598 4.559 3.960 0.001 0.000 0.271 197 G C -1.965 173.040 174.900 0.174 0.000 1.236 197 G CA -0.236 44.933 45.100 0.115 0.000 0.958 197 G HN 0.359 nan 8.290 nan 0.000 0.512 198 P HA 0.142 nan 4.420 nan 0.000 0.279 198 P C -1.007 176.446 177.300 0.255 0.000 1.239 198 P CA -0.045 63.192 63.100 0.229 0.000 0.789 198 P CB 1.183 33.038 31.700 0.258 0.000 0.933 199 H N 2.997 122.163 119.070 0.159 0.000 2.727 199 H HA 0.448 5.005 4.556 0.001 0.000 0.330 199 H C -1.298 174.078 175.328 0.079 0.000 0.986 199 H CA -0.702 55.404 56.048 0.097 0.000 1.251 199 H CB 1.401 31.180 29.762 0.029 0.000 1.493 199 H HN 0.230 nan 8.280 nan 0.000 0.515 200 V N 2.702 122.521 119.914 -0.159 0.000 2.960 200 V HA 0.713 4.833 4.120 0.001 0.000 0.315 200 V C -0.385 175.694 176.094 -0.024 0.000 1.087 200 V CA -0.706 61.572 62.300 -0.036 0.000 0.982 200 V CB 1.921 33.649 31.823 -0.159 0.000 1.039 200 V HN 0.736 nan 8.190 nan 0.000 0.437 201 T N 2.944 117.588 114.554 0.149 0.000 2.841 201 T HA 0.508 4.858 4.350 0.001 0.000 0.285 201 T C -0.408 174.394 174.700 0.171 0.000 0.991 201 T CA -0.447 61.757 62.100 0.173 0.000 0.966 201 T CB 1.375 70.391 68.868 0.247 0.000 0.962 201 T HN 0.947 nan 8.240 nan 0.000 0.438 202 R N 2.639 123.137 120.500 -0.003 0.000 2.357 202 R HA 0.525 4.865 4.340 0.001 0.000 0.296 202 R C -1.379 174.949 176.300 0.046 0.000 1.052 202 R CA -0.437 55.495 56.100 -0.282 0.000 0.988 202 R CB 0.442 30.342 30.300 -0.666 0.000 1.025 202 R HN 0.546 nan 8.270 nan 0.000 0.469 203 F N 5.620 125.605 119.950 0.057 0.000 2.499 203 F HA 0.298 4.825 4.527 0.001 0.000 0.333 203 F C 0.072 175.940 175.800 0.115 0.000 1.138 203 F CA -0.313 57.774 58.000 0.144 0.000 0.945 203 F CB 0.883 40.085 39.000 0.338 0.000 1.181 203 F HN 0.832 nan 8.300 nan 0.000 0.435 204 K N 2.071 122.121 120.400 -0.583 0.000 2.081 204 K HA -0.335 3.986 4.320 0.001 0.000 0.150 204 K C 0.020 176.521 176.600 -0.164 0.000 0.905 204 K CA 1.952 58.023 56.287 -0.360 0.000 0.333 204 K CB -1.051 31.290 32.500 -0.265 0.000 0.733 204 K HN 0.742 nan 8.250 nan 0.000 0.766 205 D N 1.338 121.700 120.400 -0.064 0.000 2.696 205 D HA 0.165 4.806 4.640 0.001 0.000 0.269 205 D C -1.122 175.158 176.300 -0.032 0.000 1.319 205 D CA 0.291 54.259 54.000 -0.052 0.000 0.826 205 D CB 0.437 41.234 40.800 -0.005 0.000 1.086 205 D HN 0.283 nan 8.370 nan 0.000 0.481 206 T N 0.172 114.693 114.554 -0.056 0.000 2.861 206 T HA 0.333 4.683 4.350 0.001 0.000 0.287 206 T C -0.842 173.687 174.700 -0.285 0.000 1.003 206 T CA -0.405 61.621 62.100 -0.123 0.000 0.977 206 T CB 1.423 70.207 68.868 -0.140 0.000 0.996 206 T HN -0.088 nan 8.240 nan 0.000 0.448 207 Y N 1.667 121.785 120.300 -0.302 0.000 2.328 207 Y HA 0.588 5.138 4.550 0.001 0.000 0.337 207 Y C -0.362 175.168 175.900 -0.617 0.000 1.008 207 Y CA -0.894 57.002 58.100 -0.340 0.000 1.129 207 Y CB 0.762 38.941 38.460 -0.468 0.000 1.185 207 Y HN 0.535 nan 8.280 nan 0.000 0.476 208 F N 2.026 121.965 119.950 -0.019 0.000 2.469 208 F HA 0.451 4.978 4.527 0.001 0.000 0.332 208 F C -0.095 175.682 175.800 -0.038 0.000 1.103 208 F CA -1.201 56.792 58.000 -0.011 0.000 0.979 208 F CB 1.394 40.458 39.000 0.107 0.000 1.137 208 F HN 0.152 nan 8.300 nan 0.000 0.463 209 V N 3.284 123.262 119.914 0.106 0.000 2.508 209 V HA 0.245 4.365 4.120 0.001 0.000 0.281 209 V C 0.519 176.743 176.094 0.218 0.000 1.041 209 V CA 0.646 63.005 62.300 0.099 0.000 1.016 209 V CB 0.911 32.771 31.823 0.061 0.000 0.984 209 V HN 1.016 nan 8.190 nan 0.000 0.478 210 T N 2.643 117.370 114.554 0.288 0.000 2.954 210 T HA 0.491 4.842 4.350 0.001 0.000 0.252 210 T C 0.585 175.514 174.700 0.381 0.000 0.983 210 T CA 0.382 62.654 62.100 0.286 0.000 0.941 210 T CB 0.511 69.555 68.868 0.294 0.000 1.141 210 T HN 1.144 nan 8.240 nan 0.000 0.500 211 G N 0.526 109.600 108.800 0.457 0.000 2.684 211 G HA2 0.679 4.640 3.960 0.001 0.000 0.290 211 G HA3 0.679 4.640 3.960 0.001 0.000 0.290 211 G C -1.974 173.142 174.900 0.360 0.000 1.425 211 G CA -0.986 44.381 45.100 0.445 0.000 0.822 211 G HN 0.317 nan 8.290 nan 0.000 0.482 212 I N 0.802 121.546 120.570 0.291 0.000 2.436 212 I HA 0.270 4.440 4.170 0.001 0.000 0.289 212 I C 0.091 176.317 176.117 0.181 0.000 1.010 212 I CA -1.051 60.381 61.300 0.220 0.000 1.098 212 I CB 2.225 40.306 38.000 0.135 0.000 1.266 212 I HN 0.142 nan 8.210 nan 0.000 0.434 213 V N 5.274 125.285 119.914 0.161 0.000 2.509 213 V HA -0.049 4.072 4.120 0.001 0.000 0.297 213 V C 0.874 176.928 176.094 -0.066 0.000 1.014 213 V CA 0.802 63.046 62.300 -0.094 0.000 1.127 213 V CB 0.827 32.648 31.823 -0.004 0.000 0.925 213 V HN 0.978 nan 8.190 nan 0.000 0.480 214 S N 4.994 120.567 115.700 -0.211 0.000 3.142 214 S HA 0.357 4.827 4.470 0.001 0.000 0.223 214 S C -0.067 174.621 174.600 0.146 0.000 0.939 214 S CA 0.037 58.299 58.200 0.104 0.000 0.826 214 S CB 0.521 63.805 63.200 0.140 0.000 0.823 214 S HN 0.879 nan 8.310 nan 0.000 0.612 215 W N -0.199 120.954 121.300 -0.245 0.000 2.959 215 W HA 0.644 5.304 4.660 0.001 0.000 0.358 215 W C -0.684 175.679 176.519 -0.260 0.000 1.228 215 W CA -0.645 56.516 57.345 -0.306 0.000 1.183 215 W CB 0.389 29.553 29.460 -0.493 0.000 1.467 215 W HN 0.522 nan 8.180 nan 0.000 0.578 216 G N 0.249 109.116 108.800 0.110 0.000 2.632 216 G HA2 0.412 4.372 3.960 0.001 0.000 0.292 216 G HA3 0.412 4.372 3.960 0.001 0.000 0.292 216 G C -2.027 172.979 174.900 0.177 0.000 1.465 216 G CA -0.941 44.162 45.100 0.005 0.000 0.824 216 G HN 0.403 nan 8.290 nan 0.000 0.509 217 E N 0.738 121.044 120.200 0.178 0.000 1.996 217 E HA 0.465 4.816 4.350 0.001 0.000 0.280 217 E C 0.851 177.477 176.600 0.044 0.000 1.092 217 E CA 0.597 57.093 56.400 0.160 0.000 0.862 217 E CB 1.056 30.867 29.700 0.186 0.000 1.066 217 E HN 1.385 nan 8.360 nan 0.000 0.396 221 A N 2.166 124.935 122.820 -0.085 0.000 2.826 221 A HA -0.240 4.081 4.320 0.001 0.000 0.274 221 A C 1.270 178.802 177.584 -0.086 0.000 1.443 221 A CA 2.016 54.008 52.037 -0.075 0.000 0.833 221 A CB -1.274 17.688 19.000 -0.062 0.000 1.023 221 A HN 0.923 nan 8.150 nan 0.000 0.600 222 R N -0.820 119.623 120.500 -0.096 0.000 0.820 222 R HA 0.287 4.628 4.340 0.001 0.000 0.062 222 R C 2.044 178.275 176.300 -0.115 0.000 0.487 222 R CA 0.575 56.621 56.100 -0.090 0.000 2.109 222 R CB -0.721 29.533 30.300 -0.077 0.000 0.493 222 R HN 1.406 nan 8.270 nan 0.000 0.791 223 G N 1.632 110.311 108.800 -0.201 0.000 2.389 223 G HA2 -0.306 3.655 3.960 0.001 0.000 0.319 223 G HA3 -0.306 3.655 3.960 0.001 0.000 0.319 223 G C -0.051 174.638 174.900 -0.352 0.000 0.972 223 G CA 1.277 46.235 45.100 -0.236 0.000 0.740 223 G HN 0.172 nan 8.290 nan 0.000 0.516 224 K N -1.214 118.917 120.400 -0.449 0.000 2.385 224 K HA 0.639 4.959 4.320 0.001 0.000 0.248 224 K C -0.894 175.352 176.600 -0.591 0.000 0.955 224 K CA -0.750 55.297 56.287 -0.401 0.000 0.816 224 K CB 1.780 34.182 32.500 -0.163 0.000 1.250 224 K HN 0.108 nan 8.250 nan 0.000 0.434 225 Y N -1.139 119.128 120.300 -0.055 0.000 2.686 225 Y HA 0.536 5.086 4.550 0.001 0.000 0.330 225 Y C 1.013 176.823 175.900 -0.150 0.000 1.082 225 Y CA -0.967 57.092 58.100 -0.069 0.000 1.158 225 Y CB 1.272 39.701 38.460 -0.051 0.000 1.333 225 Y HN 0.669 nan 8.280 nan 0.000 0.519 226 G N 1.253 110.099 108.800 0.076 0.000 2.356 226 G HA2 0.549 4.509 3.960 0.001 0.000 0.298 226 G HA3 0.549 4.509 3.960 0.001 0.000 0.298 226 G C -1.054 173.640 174.900 -0.342 0.000 1.145 226 G CA -0.426 44.575 45.100 -0.165 0.000 0.850 226 G HN 0.319 nan 8.290 nan 0.000 0.487 227 I N 1.530 121.623 120.570 -0.795 0.000 2.378 227 I HA 0.377 4.547 4.170 0.001 0.000 0.291 227 I C -0.906 174.637 176.117 -0.958 0.000 0.992 227 I CA -1.173 59.581 61.300 -0.911 0.000 1.154 227 I CB 1.053 38.044 38.000 -1.681 0.000 1.315 227 I HN 0.397 nan 8.210 nan 0.000 0.448 228 Y N 2.628 122.480 120.300 -0.747 0.000 2.485 228 Y HA 0.373 4.924 4.550 0.001 0.000 0.345 228 Y C 0.858 176.468 175.900 -0.483 0.000 0.998 228 Y CA -0.852 56.825 58.100 -0.705 0.000 1.059 228 Y CB 1.862 39.546 38.460 -1.293 0.000 1.234 228 Y HN 0.419 nan 8.280 nan 0.000 0.461 229 T N 2.954 117.495 114.554 -0.021 0.000 2.870 229 T HA 0.053 4.403 4.350 0.001 0.000 0.300 229 T C -0.057 174.814 174.700 0.285 0.000 0.989 229 T CA -0.504 61.677 62.100 0.134 0.000 1.139 229 T CB 0.198 69.142 68.868 0.127 0.000 0.920 229 T HN 0.362 nan 8.240 nan 0.000 0.537 230 K N 3.872 124.509 120.400 0.396 0.000 2.262 230 K HA 0.187 4.508 4.320 0.001 0.000 0.288 230 K C 0.998 177.829 176.600 0.385 0.000 1.090 230 K CA -0.336 56.245 56.287 0.489 0.000 0.918 230 K CB 0.171 32.866 32.500 0.324 0.000 1.139 230 K HN 0.373 nan 8.250 nan 0.000 0.462 231 V N 3.107 123.246 119.914 0.375 0.000 2.469 231 V HA -0.270 3.851 4.120 0.001 0.000 0.251 231 V C 2.347 178.589 176.094 0.248 0.000 1.064 231 V CA 2.361 64.871 62.300 0.350 0.000 1.066 231 V CB -0.821 31.179 31.823 0.294 0.000 0.667 231 V HN 0.947 nan 8.190 nan 0.000 0.461 232 T N -0.990 113.639 114.554 0.125 0.000 2.849 232 T HA -0.154 4.197 4.350 0.001 0.000 0.270 232 T C 1.798 176.487 174.700 -0.017 0.000 1.066 232 T CA 1.406 63.531 62.100 0.042 0.000 1.130 232 T CB -0.433 68.410 68.868 -0.041 0.000 0.864 232 T HN 0.493 nan 8.240 nan 0.000 0.481 233 A N 0.181 122.931 122.820 -0.116 0.000 2.119 233 A HA 0.345 4.666 4.320 0.001 0.000 0.217 233 A C 1.328 178.570 177.584 -0.570 0.000 1.153 233 A CA 0.391 52.190 52.037 -0.396 0.000 0.692 233 A CB -0.650 17.973 19.000 -0.629 0.000 0.799 233 A HN 0.575 nan 8.150 nan 0.000 0.458 234 F N -1.152 118.884 119.950 0.144 0.000 2.683 234 F HA 0.332 4.859 4.527 0.001 0.000 0.306 234 F C 1.280 177.259 175.800 0.297 0.000 1.102 234 F CA -0.494 57.651 58.000 0.241 0.000 1.244 234 F CB -0.098 39.025 39.000 0.206 0.000 1.029 234 F HN 0.028 nan 8.300 nan 0.000 0.545 235 L N -0.013 121.384 121.223 0.291 0.000 2.079 235 L HA -0.238 4.103 4.340 0.001 0.000 0.210 235 L C 2.275 179.280 176.870 0.225 0.000 1.081 235 L CA 1.613 56.597 54.840 0.240 0.000 0.752 235 L CB -0.438 41.712 42.059 0.151 0.000 0.896 235 L HN 0.129 nan 8.230 nan 0.000 0.433 236 K N -1.227 119.303 120.400 0.217 0.000 2.103 236 K HA -0.211 4.110 4.320 0.001 0.000 0.204 236 K C 1.917 178.653 176.600 0.227 0.000 1.052 236 K CA 1.477 57.872 56.287 0.179 0.000 0.945 236 K CB -0.241 32.348 32.500 0.149 0.000 0.722 236 K HN 0.309 nan 8.250 nan 0.000 0.443 237 W N 1.820 123.229 121.300 0.182 0.000 2.381 237 W HA -0.107 4.554 4.660 0.001 0.000 0.301 237 W C 1.528 178.130 176.519 0.139 0.000 1.205 237 W CA 1.178 58.645 57.345 0.202 0.000 1.285 237 W CB -0.084 29.616 29.460 0.400 0.000 1.133 237 W HN -0.104 nan 8.180 nan 0.000 0.521 238 I N 0.508 121.307 120.570 0.380 0.000 2.202 238 I HA -0.315 3.856 4.170 0.001 0.000 0.242 238 I C 2.157 178.222 176.117 -0.086 0.000 1.091 238 I CA 1.747 63.135 61.300 0.146 0.000 1.368 238 I CB -0.618 37.552 38.000 0.282 0.000 1.058 238 I HN -0.096 nan 8.210 nan 0.000 0.410 239 D N 0.460 120.853 120.400 -0.013 0.000 2.123 239 D HA -0.217 4.424 4.640 0.001 0.000 0.196 239 D C 2.195 178.409 176.300 -0.144 0.000 0.992 239 D CA 1.179 55.138 54.000 -0.068 0.000 0.833 239 D CB -0.298 40.499 40.800 -0.005 0.000 0.954 239 D HN 0.270 nan 8.370 nan 0.000 0.455 240 R N 0.689 121.097 120.500 -0.154 0.000 2.073 240 R HA -0.082 4.258 4.340 0.001 0.000 0.234 240 R C 2.296 178.418 176.300 -0.297 0.000 1.134 240 R CA 1.355 57.339 56.100 -0.193 0.000 0.952 240 R CB -0.021 30.171 30.300 -0.179 0.000 0.850 240 R HN -0.037 nan 8.270 nan 0.000 0.433 241 S N 0.493 115.907 115.700 -0.475 0.000 2.399 241 S HA -0.117 4.353 4.470 0.001 0.000 0.231 241 S C 1.735 176.085 174.600 -0.417 0.000 1.022 241 S CA 1.379 59.266 58.200 -0.522 0.000 0.983 241 S CB -0.058 62.634 63.200 -0.846 0.000 0.803 241 S HN 0.361 nan 8.310 nan 0.000 0.480 242 M N 0.370 119.661 119.600 -0.515 0.000 2.595 242 M HA 0.075 4.555 4.480 0.001 0.000 0.248 242 M C 0.560 176.599 176.300 -0.435 0.000 1.119 242 M CA 0.839 55.616 55.300 -0.871 0.000 1.079 242 M CB -0.016 32.121 32.600 -0.772 0.000 1.472 242 M HN 0.014 nan 8.290 nan 0.000 0.501 243 K N 0.523 120.785 120.400 -0.229 0.000 2.814 243 K HA 0.186 4.507 4.320 0.001 0.000 0.213 243 K C -0.267 176.293 176.600 -0.067 0.000 1.113 243 K CA -0.082 56.142 56.287 -0.106 0.000 1.145 243 K CB 0.033 32.481 32.500 -0.088 0.000 0.948 243 K HN 0.038 nan 8.250 nan 0.000 0.464 244 T N 1.235 115.768 114.554 -0.036 0.000 3.219 244 T HA -0.251 4.099 4.350 0.001 0.000 0.433 244 T C -0.019 174.652 174.700 -0.049 0.000 0.771 244 T CA 1.177 63.269 62.100 -0.014 0.000 2.178 244 T CB -1.220 67.645 68.868 -0.005 0.000 1.666 244 T HN 0.787 nan 8.240 nan 0.000 0.607 245 R N 0.000 120.453 120.500 -0.079 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