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 2jkh_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 KWIDRSMKT 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 0.000 176.139 176.117 0.037 0.000 1.063 16 I CA 0.000 61.316 61.300 0.027 0.000 1.566 16 I CB 0.000 38.002 38.000 0.004 0.000 1.214 17 V N 5.145 125.087 119.914 0.047 0.000 2.407 17 V HA 0.809 4.932 4.120 0.005 0.000 0.278 17 V C 1.024 177.146 176.094 0.046 0.000 1.037 17 V CA 0.835 63.169 62.300 0.058 0.000 0.900 17 V CB 0.692 32.554 31.823 0.065 0.000 0.983 17 V HN 1.187 nan 8.190 nan 0.000 0.459 18 G N 4.057 112.881 108.800 0.041 0.000 2.539 18 G HA2 0.268 4.231 3.960 0.005 0.000 0.256 18 G HA3 0.268 4.231 3.960 0.005 0.000 0.256 18 G C 0.680 175.592 174.900 0.020 0.000 1.233 18 G CA -0.187 44.929 45.100 0.028 0.000 0.936 18 G HN 2.347 nan 8.290 nan 0.000 0.571 19 G N -1.105 107.704 108.800 0.016 0.000 2.569 19 G HA2 0.353 4.316 3.960 0.005 0.000 0.259 19 G HA3 0.353 4.316 3.960 0.005 0.000 0.259 19 G C 0.054 174.953 174.900 -0.002 0.000 1.263 19 G CA 1.705 46.809 45.100 0.007 0.000 0.928 19 G HN 2.556 nan 8.290 nan 0.000 0.572 20 Q N -1.085 118.706 119.800 -0.014 0.000 2.511 20 Q HA 0.664 5.007 4.340 0.005 0.000 0.289 20 Q C -0.858 175.117 176.000 -0.042 0.000 1.021 20 Q CA -0.905 54.886 55.803 -0.021 0.000 0.785 20 Q CB 1.645 30.372 28.738 -0.018 0.000 1.472 20 Q HN 0.673 nan 8.270 nan 0.000 0.411 21 E N 0.325 120.499 120.200 -0.043 0.000 2.414 21 E HA 0.090 4.443 4.350 0.005 0.000 0.263 21 E C -0.667 175.884 176.600 -0.081 0.000 1.000 21 E CA -0.146 56.214 56.400 -0.066 0.000 0.914 21 E CB 1.004 30.675 29.700 -0.048 0.000 0.948 21 E HN 0.446 nan 8.360 nan 0.000 0.444 22 c N 4.572 123.101 118.600 -0.119 0.000 2.576 22 c HA 0.107 4.680 4.570 0.005 0.000 0.401 22 c C 0.400 174.420 174.090 -0.116 0.000 1.314 22 c CA -0.444 55.807 56.329 -0.130 0.000 1.855 22 c CB -0.825 41.575 42.510 -0.184 0.000 2.537 22 c HN 0.615 nan 8.230 nan 0.000 0.578 23 K N 3.368 123.708 120.400 -0.099 0.000 2.276 23 K HA 0.093 4.416 4.320 0.005 0.000 0.259 23 K C 0.174 176.713 176.600 -0.102 0.000 1.001 23 K CA -0.177 56.061 56.287 -0.082 0.000 0.927 23 K CB 0.331 32.793 32.500 -0.064 0.000 0.969 23 K HN 0.666 nan 8.250 nan 0.000 0.490 24 D N 0.407 120.760 120.400 -0.079 0.000 2.531 24 D HA 0.010 4.653 4.640 0.005 0.000 0.239 24 D C 1.058 177.293 176.300 -0.108 0.000 1.144 24 D CA 1.747 55.697 54.000 -0.083 0.000 0.869 24 D CB 0.414 41.181 40.800 -0.055 0.000 1.160 24 D HN 0.706 nan 8.370 nan 0.000 0.484 25 G N 3.471 112.185 108.800 -0.143 0.000 2.179 25 G HA2 -0.327 3.636 3.960 0.005 0.000 0.260 25 G HA3 -0.327 3.636 3.960 0.005 0.000 0.260 25 G C 0.917 175.652 174.900 -0.276 0.000 0.977 25 G CA 0.462 45.454 45.100 -0.180 0.000 0.641 25 G HN 0.598 nan 8.290 nan 0.000 0.533 26 E N -1.158 118.870 120.200 -0.286 0.000 2.447 26 E HA 0.188 4.542 4.350 0.005 0.000 0.195 26 E C 0.655 176.916 176.600 -0.565 0.000 1.028 26 E CA 0.694 56.887 56.400 -0.344 0.000 0.876 26 E CB 0.306 29.882 29.700 -0.207 0.000 0.885 26 E HN 0.456 nan 8.360 nan 0.000 0.500 27 c N 1.725 119.944 118.600 -0.635 0.000 3.114 27 c HA 0.215 4.789 4.570 0.005 0.000 0.215 27 c C -1.530 171.947 174.090 -1.021 0.000 1.759 27 c CA -0.929 54.889 56.329 -0.852 0.000 1.455 27 c CB 0.135 42.383 42.510 -0.436 0.000 2.528 27 c HN 0.279 nan 8.230 nan 0.000 0.511 28 P HA -0.051 nan 4.420 nan 0.000 0.233 28 P C 0.843 177.868 177.300 -0.458 0.000 1.167 28 P CA 0.999 63.692 63.100 -0.677 0.000 0.770 28 P CB -0.035 31.346 31.700 -0.531 0.000 0.837 29 W N -0.376 120.878 121.300 -0.078 0.000 3.180 29 W HA 0.342 5.005 4.660 0.005 0.000 0.254 29 W C 0.669 177.187 176.519 -0.002 0.000 1.318 29 W CA -0.598 56.720 57.345 -0.045 0.000 1.608 29 W CB -1.560 27.871 29.460 -0.049 0.000 1.124 29 W HN -0.118 nan 8.180 nan 0.000 0.694 30 Q N 2.480 122.272 119.800 -0.015 0.000 2.311 30 Q HA 0.443 4.786 4.340 0.005 0.000 0.272 30 Q C -0.332 175.737 176.000 0.114 0.000 1.012 30 Q CA 0.316 56.171 55.803 0.087 0.000 0.891 30 Q CB 0.932 29.671 28.738 0.002 0.000 1.201 30 Q HN 0.253 nan 8.270 nan 0.000 0.391 31 A N 3.848 126.748 122.820 0.133 0.000 2.354 31 A HA 0.773 5.096 4.320 0.005 0.000 0.321 31 A C -1.763 175.873 177.584 0.087 0.000 1.125 31 A CA -0.755 51.345 52.037 0.104 0.000 0.799 31 A CB 1.317 20.369 19.000 0.088 0.000 1.293 31 A HN 0.682 nan 8.150 nan 0.000 0.452 32 L N 1.499 122.738 121.223 0.027 0.000 2.376 32 L HA 0.540 4.883 4.340 0.005 0.000 0.275 32 L C -1.130 175.659 176.870 -0.136 0.000 0.987 32 L CA -0.261 54.536 54.840 -0.071 0.000 0.828 32 L CB 1.343 43.293 42.059 -0.183 0.000 1.249 32 L HN 0.622 nan 8.230 nan 0.000 0.409 33 L N 6.468 127.509 121.223 -0.304 0.000 2.313 33 L HA 0.426 4.770 4.340 0.005 0.000 0.282 33 L C -0.060 176.594 176.870 -0.360 0.000 1.092 33 L CA -0.375 54.222 54.840 -0.404 0.000 0.831 33 L CB 0.592 42.089 42.059 -0.938 0.000 1.159 33 L HN 0.616 nan 8.230 nan 0.000 0.442 34 I N 0.488 121.095 120.570 0.062 0.000 2.406 34 I HA 0.458 4.631 4.170 0.005 0.000 0.290 34 I C -0.177 176.195 176.117 0.425 0.000 0.999 34 I CA -0.884 60.535 61.300 0.198 0.000 1.124 34 I CB 1.568 39.615 38.000 0.078 0.000 1.289 34 I HN 0.548 nan 8.210 nan 0.000 0.441 35 N N 4.088 123.053 118.700 0.443 0.000 2.431 35 N HA 0.123 4.866 4.740 0.005 0.000 0.289 35 N C -0.340 175.243 175.510 0.122 0.000 1.277 35 N CA -0.601 52.590 53.050 0.235 0.000 0.972 35 N CB 0.066 38.523 38.487 -0.050 0.000 1.143 35 N HN 0.645 nan 8.380 nan 0.000 0.578 36 E N -0.469 119.761 120.200 0.049 0.000 2.443 36 E HA 0.011 4.365 4.350 0.005 0.000 0.310 36 E C -0.468 176.147 176.600 0.024 0.000 1.202 36 E CA 0.288 56.706 56.400 0.031 0.000 1.301 36 E CB -0.455 29.249 29.700 0.007 0.000 1.104 36 E HN 0.478 nan 8.360 nan 0.000 0.487 37 E N 1.561 121.782 120.200 0.035 0.000 1.995 37 E HA -0.113 4.240 4.350 0.005 0.000 0.133 37 E C -0.420 176.197 176.600 0.028 0.000 0.741 37 E CA 0.178 56.593 56.400 0.025 0.000 1.329 37 E CB -0.858 28.854 29.700 0.020 0.000 2.320 37 E HN 0.736 nan 8.360 nan 0.000 0.517 38 N N 0.899 119.623 118.700 0.041 0.000 2.727 38 N HA -0.247 4.496 4.740 0.005 0.000 0.249 38 N C -0.453 175.069 175.510 0.020 0.000 1.048 38 N CA 1.302 54.370 53.050 0.029 0.000 0.714 38 N CB -1.144 37.347 38.487 0.005 0.000 0.959 38 N HN 0.365 nan 8.380 nan 0.000 0.544 39 E N 0.177 120.410 120.200 0.054 0.000 2.171 39 E HA 0.516 4.869 4.350 0.005 0.000 0.271 39 E C 0.396 177.056 176.600 0.100 0.000 0.916 39 E CA -0.482 55.949 56.400 0.050 0.000 0.774 39 E CB 1.336 31.072 29.700 0.060 0.000 1.128 39 E HN 0.390 nan 8.360 nan 0.000 0.403 40 G N 3.010 111.815 108.800 0.008 0.000 2.406 40 G HA2 0.233 4.197 3.960 0.005 0.000 0.251 40 G HA3 0.233 4.197 3.960 0.005 0.000 0.251 40 G C -0.009 174.944 174.900 0.088 0.000 1.271 40 G CA -0.212 44.863 45.100 -0.042 0.000 0.859 40 G HN 0.635 nan 8.290 nan 0.000 0.540 41 F N -0.869 119.060 119.950 -0.034 0.000 2.831 41 F HA 0.572 5.101 4.527 0.004 0.000 0.334 41 F C 0.239 176.026 175.800 -0.022 0.000 1.071 41 F CA -1.235 56.753 58.000 -0.020 0.000 1.172 41 F CB 0.227 39.211 39.000 -0.027 0.000 1.054 41 F HN 0.499 nan 8.300 nan 0.000 0.572 42 c N 0.616 118.841 118.600 -0.624 0.000 3.311 42 c HA 0.766 5.340 4.570 0.005 0.000 0.325 42 c C 0.631 174.520 174.090 -0.334 0.000 1.352 42 c CA -0.572 55.502 56.329 -0.425 0.000 1.308 42 c CB 1.170 43.327 42.510 -0.589 0.000 1.619 42 c HN 0.683 nan 8.230 nan 0.000 0.469 43 G N 0.017 108.725 108.800 -0.154 0.000 2.531 43 G HA2 0.796 4.759 3.960 0.005 0.000 0.313 43 G HA3 0.796 4.759 3.960 0.005 0.000 0.313 43 G C -0.261 174.593 174.900 -0.076 0.000 1.238 43 G CA 0.225 45.292 45.100 -0.055 0.000 0.994 43 G HN 1.355 nan 8.290 nan 0.000 0.493 44 G N -2.099 106.707 108.800 0.009 0.000 2.649 44 G HA2 0.568 4.531 3.960 0.005 0.000 0.290 44 G HA3 0.568 4.531 3.960 0.005 0.000 0.290 44 G C -1.358 173.611 174.900 0.114 0.000 1.426 44 G CA -0.387 44.739 45.100 0.042 0.000 0.794 44 G HN 0.677 nan 8.290 nan 0.000 0.483 45 T N 0.924 115.562 114.554 0.139 0.000 2.848 45 T HA 0.468 4.822 4.350 0.005 0.000 0.285 45 T C 0.143 174.953 174.700 0.183 0.000 0.995 45 T CA -0.211 62.002 62.100 0.188 0.000 0.970 45 T CB 1.297 70.268 68.868 0.173 0.000 0.976 45 T HN 0.422 nan 8.240 nan 0.000 0.441 46 I N 3.851 124.546 120.570 0.209 0.000 2.517 46 I HA 0.106 4.279 4.170 0.005 0.000 0.285 46 I C 1.017 177.243 176.117 0.181 0.000 1.106 46 I CA 0.042 61.457 61.300 0.191 0.000 1.402 46 I CB 0.647 38.760 38.000 0.188 0.000 1.399 46 I HN 0.596 nan 8.210 nan 0.000 0.535 47 L N 5.056 126.398 121.223 0.198 0.000 2.470 47 L HA 0.172 4.515 4.340 0.005 0.000 0.219 47 L C 0.748 177.748 176.870 0.216 0.000 1.071 47 L CA 0.261 55.211 54.840 0.183 0.000 0.850 47 L CB 0.015 42.191 42.059 0.195 0.000 1.040 47 L HN 0.822 nan 8.230 nan 0.000 0.475 48 S N -1.994 113.889 115.700 0.304 0.000 2.683 48 S HA 0.068 4.542 4.470 0.005 0.000 0.269 48 S C 0.364 175.191 174.600 0.377 0.000 1.165 48 S CA -0.277 58.160 58.200 0.394 0.000 0.840 48 S CB 1.062 64.487 63.200 0.375 0.000 1.169 48 S HN 0.255 nan 8.310 nan 0.000 0.490 49 E N 0.117 120.444 120.200 0.212 0.000 2.204 49 E HA -0.089 4.264 4.350 0.005 0.000 0.195 49 E C 0.634 176.989 176.600 -0.408 0.000 0.990 49 E CA 1.350 57.581 56.400 -0.281 0.000 0.821 49 E CB -0.466 28.894 29.700 -0.566 0.000 0.750 49 E HN 0.563 nan 8.360 nan 0.000 0.477 50 F N -0.740 119.163 119.950 -0.078 0.000 2.720 50 F HA 0.300 4.830 4.527 0.005 0.000 0.301 50 F C -0.069 175.442 175.800 -0.480 0.000 1.103 50 F CA -0.197 57.614 58.000 -0.315 0.000 1.291 50 F CB 0.615 39.332 39.000 -0.472 0.000 1.086 50 F HN -0.133 nan 8.300 nan 0.000 0.592 51 Y N 0.654 121.066 120.300 0.185 0.000 2.409 51 Y HA 0.547 5.099 4.550 0.005 0.000 0.343 51 Y C -0.167 175.806 175.900 0.122 0.000 0.973 51 Y CA -1.325 56.862 58.100 0.145 0.000 1.064 51 Y CB 1.523 40.062 38.460 0.132 0.000 1.207 51 Y HN -0.350 nan 8.280 nan 0.000 0.452 52 I N 4.401 125.126 120.570 0.259 0.000 2.474 52 I HA 0.273 4.446 4.170 0.005 0.000 0.294 52 I C -0.789 175.451 176.117 0.205 0.000 1.005 52 I CA -0.945 60.473 61.300 0.197 0.000 1.113 52 I CB 1.709 39.795 38.000 0.144 0.000 1.289 52 I HN 0.435 nan 8.210 nan 0.000 0.436 53 L N 5.373 126.703 121.223 0.179 0.000 2.292 53 L HA 0.650 4.993 4.340 0.005 0.000 0.284 53 L C 0.074 177.008 176.870 0.106 0.000 1.065 53 L CA 0.794 55.733 54.840 0.165 0.000 0.806 53 L CB 1.407 43.570 42.059 0.173 0.000 1.175 53 L HN 0.815 nan 8.230 nan 0.000 0.431 54 T N 3.012 117.605 114.554 0.066 0.000 2.681 54 T HA 0.804 5.157 4.350 0.005 0.000 0.296 54 T C -1.352 173.293 174.700 -0.090 0.000 1.157 54 T CA -0.088 61.995 62.100 -0.028 0.000 1.025 54 T CB 1.173 69.990 68.868 -0.085 0.000 1.441 54 T HN 0.848 nan 8.240 nan 0.000 0.504 55 A N 0.640 123.336 122.820 -0.207 0.000 2.310 55 A HA 0.728 5.051 4.320 0.005 0.000 0.299 55 A C 1.470 178.787 177.584 -0.445 0.000 1.147 55 A CA 0.230 52.081 52.037 -0.311 0.000 0.818 55 A CB 0.363 19.113 19.000 -0.416 0.000 1.096 55 A HN 1.193 nan 8.150 nan 0.000 0.495 56 A N 1.276 123.782 122.820 -0.524 0.000 1.978 56 A HA -0.182 4.141 4.320 0.005 0.000 0.220 56 A C 1.816 178.928 177.584 -0.788 0.000 1.170 56 A CA 1.878 53.489 52.037 -0.709 0.000 0.636 56 A CB -1.058 17.306 19.000 -1.060 0.000 0.810 56 A HN 1.105 nan 8.150 nan 0.000 0.448 57 H N -1.776 116.785 119.070 -0.849 0.000 2.491 57 H HA -0.097 4.461 4.556 0.003 0.000 0.290 57 H C 1.844 177.126 175.328 -0.077 0.000 1.050 57 H CA 1.439 57.222 56.048 -0.442 0.000 1.309 57 H CB -0.746 28.549 29.762 -0.778 0.000 1.392 57 H HN 0.424 nan 8.280 nan 0.000 0.554 58 c N 1.212 119.490 118.600 -0.537 0.000 2.446 58 c HA 0.027 4.600 4.570 0.005 0.000 0.279 58 c C 2.993 177.033 174.090 -0.083 0.000 1.366 58 c CA 0.158 56.337 56.329 -0.249 0.000 1.763 58 c CB -0.980 41.299 42.510 -0.385 0.000 1.929 58 c HN 0.515 nan 8.230 nan 0.000 0.509 59 L N -1.049 120.072 121.223 -0.169 0.000 2.265 59 L HA -0.127 4.216 4.340 0.005 0.000 0.215 59 L C 0.673 177.375 176.870 -0.279 0.000 1.117 59 L CA 1.258 55.980 54.840 -0.197 0.000 0.782 59 L CB -0.506 41.368 42.059 -0.308 0.000 0.914 59 L HN 0.414 nan 8.230 nan 0.000 0.441 60 Y N 0.598 120.915 120.300 0.029 0.000 2.880 60 Y HA 0.443 4.994 4.550 0.003 0.000 0.386 60 Y C 1.104 177.015 175.900 0.019 0.000 1.172 60 Y CA -1.028 57.106 58.100 0.056 0.000 1.770 60 Y CB -0.658 37.865 38.460 0.105 0.000 1.809 60 Y HN -0.002 nan 8.280 nan 0.000 0.472 61 A N 1.218 123.820 122.820 -0.363 0.000 2.615 61 A HA -0.121 4.202 4.320 0.005 0.000 0.240 61 A C 1.464 179.003 177.584 -0.074 0.000 1.003 61 A CA -0.037 51.778 52.037 -0.370 0.000 0.778 61 A CB 0.456 18.971 19.000 -0.807 0.000 0.907 61 A HN 0.530 nan 8.150 nan 0.000 0.507 62 K N 1.554 121.926 120.400 -0.047 0.000 2.020 62 K HA -0.142 4.181 4.320 0.005 0.000 0.212 62 K C 1.086 177.702 176.600 0.028 0.000 1.050 62 K CA 1.779 58.064 56.287 -0.003 0.000 0.929 62 K CB -0.175 32.317 32.500 -0.013 0.000 0.714 62 K HN 0.771 nan 8.250 nan 0.000 0.443 63 R N -0.670 119.853 120.500 0.038 0.000 2.771 63 R HA 0.403 4.746 4.340 0.005 0.000 0.274 63 R C -1.361 175.036 176.300 0.162 0.000 0.987 63 R CA -0.655 55.458 56.100 0.022 0.000 0.908 63 R CB 1.449 31.722 30.300 -0.045 0.000 1.213 63 R HN 0.039 nan 8.270 nan 0.000 0.468 64 F N -0.600 119.388 119.950 0.063 0.000 2.686 64 F HA 0.622 5.151 4.527 0.003 0.000 0.311 64 F C -1.419 174.441 175.800 0.100 0.000 1.128 64 F CA -1.086 57.001 58.000 0.146 0.000 0.946 64 F CB 1.321 40.534 39.000 0.354 0.000 1.336 64 F HN 0.254 nan 8.300 nan 0.000 0.457 65 K N 0.689 121.272 120.400 0.305 0.000 2.349 65 K HA 0.831 5.154 4.320 0.005 0.000 0.243 65 K C -1.774 174.982 176.600 0.260 0.000 1.058 65 K CA -1.353 55.040 56.287 0.176 0.000 0.871 65 K CB 2.784 35.338 32.500 0.088 0.000 1.337 65 K HN 0.493 nan 8.250 nan 0.000 0.469 66 V N 1.602 121.625 119.914 0.182 0.000 2.409 66 V HA 0.381 4.504 4.120 0.005 0.000 0.291 66 V C -0.429 175.739 176.094 0.125 0.000 1.020 66 V CA -0.809 61.582 62.300 0.152 0.000 0.848 66 V CB 1.397 33.313 31.823 0.156 0.000 0.990 66 V HN 0.588 nan 8.190 nan 0.000 0.430 67 R N 3.593 124.134 120.500 0.068 0.000 2.407 67 R HA 0.795 5.138 4.340 0.005 0.000 0.303 67 R C -0.891 175.452 176.300 0.072 0.000 0.981 67 R CA -0.370 55.764 56.100 0.057 0.000 0.905 67 R CB 1.821 32.111 30.300 -0.016 0.000 1.099 67 R HN 0.678 nan 8.270 nan 0.000 0.459 68 V N 0.761 120.737 119.914 0.103 0.000 2.864 68 V HA 0.802 4.925 4.120 0.005 0.000 0.314 68 V C 0.564 176.704 176.094 0.076 0.000 1.073 68 V CA 0.136 62.493 62.300 0.095 0.000 0.956 68 V CB 1.521 33.407 31.823 0.106 0.000 1.023 68 V HN 0.968 nan 8.190 nan 0.000 0.435 69 G N 1.420 110.255 108.800 0.059 0.000 2.176 69 G HA2 -0.209 3.754 3.960 0.005 0.000 0.253 69 G HA3 -0.209 3.754 3.960 0.005 0.000 0.253 69 G C -0.067 174.860 174.900 0.046 0.000 0.979 69 G CA 0.388 45.511 45.100 0.038 0.000 0.641 69 G HN 1.100 nan 8.290 nan 0.000 0.530 70 D N -0.388 120.061 120.400 0.081 0.000 2.256 70 D HA 0.630 5.273 4.640 0.005 0.000 0.250 70 D C 1.472 177.920 176.300 0.247 0.000 1.093 70 D CA -0.435 53.632 54.000 0.112 0.000 0.882 70 D CB 0.638 41.451 40.800 0.022 0.000 1.185 70 D HN 0.336 nan 8.370 nan 0.000 0.437 71 R N 1.565 122.185 120.500 0.199 0.000 2.435 71 R HA 0.159 4.502 4.340 0.005 0.000 0.221 71 R C -0.012 176.446 176.300 0.263 0.000 0.885 71 R CA -0.289 55.929 56.100 0.197 0.000 1.018 71 R CB 0.524 30.851 30.300 0.044 0.000 1.259 71 R HN 0.221 nan 8.270 nan 0.000 0.597 72 N N 0.577 119.397 118.700 0.200 0.000 2.519 72 N HA 0.011 4.754 4.740 0.005 0.000 0.286 72 N C 0.210 175.770 175.510 0.084 0.000 1.079 72 N CA -0.087 53.054 53.050 0.151 0.000 0.878 72 N CB 1.840 40.373 38.487 0.077 0.000 1.375 72 N HN 0.002 nan 8.380 nan 0.000 0.514 73 T N -0.198 114.390 114.554 0.056 0.000 3.072 73 T HA 0.068 4.421 4.350 0.005 0.000 0.266 73 T C 0.661 175.347 174.700 -0.024 0.000 1.127 73 T CA 0.955 63.020 62.100 -0.058 0.000 1.107 73 T CB 0.006 68.785 68.868 -0.147 0.000 0.910 73 T HN 0.546 nan 8.240 nan 0.000 0.513 74 E N 0.330 120.536 120.200 0.009 0.000 2.476 74 E HA 0.195 4.548 4.350 0.005 0.000 0.196 74 E C 0.402 177.007 176.600 0.008 0.000 1.029 74 E CA -0.198 56.207 56.400 0.008 0.000 0.896 74 E CB 0.439 30.149 29.700 0.017 0.000 1.012 74 E HN 0.549 nan 8.360 nan 0.000 0.475 75 Q N 1.453 121.259 119.800 0.009 0.000 2.321 75 Q HA 0.110 4.453 4.340 0.005 0.000 0.270 75 Q C -1.068 174.933 176.000 0.003 0.000 1.032 75 Q CA -0.583 55.224 55.803 0.008 0.000 0.784 75 Q CB 1.253 30.000 28.738 0.014 0.000 1.264 75 Q HN -0.061 nan 8.270 nan 0.000 0.448 76 E N 3.710 123.909 120.200 -0.001 0.000 1.861 76 E HA -0.017 4.336 4.350 0.005 0.000 0.263 76 E C 0.150 176.749 176.600 -0.002 0.000 1.137 76 E CA -0.006 56.391 56.400 -0.005 0.000 0.944 76 E CB 0.940 30.635 29.700 -0.008 0.000 1.092 76 E HN 0.660 nan 8.360 nan 0.000 0.420 77 E N 1.464 121.665 120.200 0.001 0.000 2.107 77 E HA -0.126 4.227 4.350 0.005 0.000 0.191 77 E C 1.079 177.678 176.600 -0.001 0.000 0.982 77 E CA 1.206 57.607 56.400 0.002 0.000 0.809 77 E CB 0.288 29.992 29.700 0.006 0.000 0.756 77 E HN 0.752 nan 8.360 nan 0.000 0.459 78 G N -0.977 107.821 108.800 -0.002 0.000 2.428 78 G HA2 -0.202 3.761 3.960 0.005 0.000 0.199 78 G HA3 -0.202 3.761 3.960 0.005 0.000 0.199 78 G C 1.097 175.996 174.900 -0.003 0.000 1.005 78 G CA 0.323 45.420 45.100 -0.004 0.000 0.671 78 G HN 0.447 nan 8.290 nan 0.000 0.485 79 G N 0.425 109.226 108.800 0.001 0.000 2.880 79 G HA2 0.425 4.388 3.960 0.005 0.000 0.209 79 G HA3 0.425 4.388 3.960 0.005 0.000 0.209 79 G C 0.476 175.384 174.900 0.014 0.000 1.157 79 G CA 0.792 45.896 45.100 0.007 0.000 0.779 79 G HN 0.525 nan 8.290 nan 0.000 0.539 80 E N 0.160 120.366 120.200 0.010 0.000 2.404 80 E HA 0.549 4.902 4.350 0.005 0.000 0.261 80 E C 0.153 176.759 176.600 0.010 0.000 1.074 80 E CA 0.358 56.766 56.400 0.015 0.000 0.917 80 E CB 1.226 30.927 29.700 0.002 0.000 0.965 80 E HN 0.238 nan 8.360 nan 0.000 0.433 81 A N 1.515 124.352 122.820 0.029 0.000 2.515 81 A HA 0.605 4.929 4.320 0.005 0.000 0.298 81 A C -1.276 176.313 177.584 0.008 0.000 1.059 81 A CA -0.758 51.273 52.037 -0.009 0.000 0.698 81 A CB 1.403 20.405 19.000 0.004 0.000 1.289 81 A HN 0.327 nan 8.150 nan 0.000 0.404 82 V N 3.029 122.882 119.914 -0.100 0.000 2.513 82 V HA 0.503 4.626 4.120 0.005 0.000 0.299 82 V C -0.554 175.411 176.094 -0.216 0.000 1.035 82 V CA -0.477 61.788 62.300 -0.059 0.000 0.889 82 V CB 1.535 33.332 31.823 -0.043 0.000 0.988 82 V HN 0.894 nan 8.190 nan 0.000 0.440 83 H N 2.664 121.733 119.070 -0.002 0.000 2.589 83 H HA 0.435 4.994 4.556 0.005 0.000 0.351 83 H C -0.616 174.710 175.328 -0.003 0.000 1.074 83 H CA -0.600 55.443 56.048 -0.009 0.000 1.203 83 H CB 2.281 32.036 29.762 -0.011 0.000 1.558 83 H HN 0.680 nan 8.280 nan 0.000 0.522 84 E N 1.673 121.914 120.200 0.068 0.000 2.373 84 E HA 0.201 4.554 4.350 0.005 0.000 0.263 84 E C -0.249 176.361 176.600 0.017 0.000 1.073 84 E CA -0.654 55.756 56.400 0.016 0.000 0.894 84 E CB 1.736 31.425 29.700 -0.018 0.000 1.008 84 E HN 0.168 nan 8.360 nan 0.000 0.420 85 V N 2.508 122.389 119.914 -0.056 0.000 2.432 85 V HA -0.002 4.122 4.120 0.005 0.000 0.275 85 V C 1.190 177.241 176.094 -0.071 0.000 1.043 85 V CA 0.195 62.453 62.300 -0.070 0.000 0.925 85 V CB 1.135 32.849 31.823 -0.182 0.000 0.985 85 V HN 0.806 nan 8.190 nan 0.000 0.466 86 E N 3.803 123.979 120.200 -0.040 0.000 2.099 86 E HA 0.087 4.441 4.350 0.005 0.000 0.191 86 E C -0.120 176.454 176.600 -0.044 0.000 0.962 86 E CA 0.650 57.025 56.400 -0.043 0.000 0.826 86 E CB 0.753 30.428 29.700 -0.043 0.000 0.788 86 E HN 0.549 nan 8.360 nan 0.000 0.461 87 V N 1.513 121.411 119.914 -0.027 0.000 2.760 87 V HA 0.305 4.428 4.120 0.005 0.000 0.309 87 V C -0.634 175.479 176.094 0.031 0.000 1.077 87 V CA -0.949 61.349 62.300 -0.003 0.000 0.910 87 V CB 1.931 33.760 31.823 0.010 0.000 1.008 87 V HN -0.090 nan 8.190 nan 0.000 0.424 88 V N 5.593 125.528 119.914 0.035 0.000 2.370 88 V HA 0.500 4.623 4.120 0.005 0.000 0.279 88 V C -0.270 175.879 176.094 0.091 0.000 1.029 88 V CA -0.234 62.113 62.300 0.078 0.000 0.870 88 V CB 1.483 33.346 31.823 0.066 0.000 0.984 88 V HN 0.724 nan 8.190 nan 0.000 0.451 89 I N 5.550 126.199 120.570 0.131 0.000 2.428 89 I HA 0.386 4.559 4.170 0.005 0.000 0.279 89 I C 0.140 176.425 176.117 0.279 0.000 1.040 89 I CA -0.182 61.206 61.300 0.146 0.000 1.171 89 I CB 0.843 38.872 38.000 0.049 0.000 1.312 89 I HN 0.509 nan 8.210 nan 0.000 0.470 90 K N 5.247 125.790 120.400 0.239 0.000 2.172 90 K HA 0.251 4.574 4.320 0.005 0.000 0.276 90 K C 0.038 176.830 176.600 0.319 0.000 1.013 90 K CA -0.606 55.820 56.287 0.231 0.000 0.913 90 K CB 0.829 33.416 32.500 0.145 0.000 1.055 90 K HN 0.464 nan 8.250 nan 0.000 0.461 91 H N 3.842 122.983 119.070 0.118 0.000 3.034 91 H HA -0.032 4.522 4.556 -0.003 0.000 0.324 91 H C 0.372 175.754 175.328 0.089 0.000 1.015 91 H CA 0.693 56.730 56.048 -0.018 0.000 1.429 91 H CB 0.871 30.350 29.762 -0.472 0.000 1.429 91 H HN 0.699 nan 8.280 nan 0.000 0.585 92 N N 4.170 122.913 118.700 0.072 0.000 2.289 92 N HA -0.112 4.631 4.740 0.005 0.000 0.184 92 N C 1.191 176.774 175.510 0.123 0.000 1.016 92 N CA 0.943 54.061 53.050 0.113 0.000 0.872 92 N CB 0.086 38.596 38.487 0.039 0.000 0.973 92 N HN 0.600 nan 8.380 nan 0.000 0.433 93 R N -0.420 120.181 120.500 0.169 0.000 2.359 93 R HA 0.104 4.447 4.340 0.005 0.000 0.231 93 R C -0.054 176.195 176.300 -0.086 0.000 0.913 93 R CA -0.495 55.454 56.100 -0.251 0.000 1.075 93 R CB -0.180 29.450 30.300 -1.116 0.000 1.087 93 R HN 0.060 nan 8.270 nan 0.000 0.515 94 F N 2.187 122.150 119.950 0.021 0.000 2.608 94 F HA -0.044 4.488 4.527 0.009 0.000 0.380 94 F C -0.186 175.643 175.800 0.047 0.000 1.083 94 F CA 0.521 58.563 58.000 0.071 0.000 1.266 94 F CB 0.647 39.689 39.000 0.071 0.000 1.076 94 F HN -0.214 nan 8.300 nan 0.000 0.574 95 T N 7.604 121.668 114.554 -0.816 0.000 2.815 95 T HA 0.174 4.528 4.350 0.005 0.000 0.289 95 T C 0.929 175.041 174.700 -0.979 0.000 1.000 95 T CA -0.811 60.878 62.100 -0.685 0.000 0.958 95 T CB 1.658 70.379 68.868 -0.245 0.000 0.944 95 T HN 0.765 nan 8.240 nan 0.000 0.442 96 K N 1.881 121.769 120.400 -0.853 0.000 2.147 96 K HA -0.142 4.181 4.320 0.005 0.000 0.205 96 K C 1.391 177.886 176.600 -0.175 0.000 1.049 96 K CA 1.495 57.492 56.287 -0.484 0.000 0.936 96 K CB 0.209 32.511 32.500 -0.331 0.000 0.722 96 K HN 0.422 nan 8.250 nan 0.000 0.446 97 E N -0.659 119.403 120.200 -0.230 0.000 2.107 97 E HA -0.110 4.244 4.350 0.005 0.000 0.191 97 E C 1.745 178.162 176.600 -0.304 0.000 0.982 97 E CA 1.821 58.090 56.400 -0.219 0.000 0.809 97 E CB 0.074 29.679 29.700 -0.158 0.000 0.756 97 E HN 0.511 nan 8.360 nan 0.000 0.459 98 T N -3.920 110.489 114.554 -0.242 0.000 3.001 98 T HA 0.020 4.373 4.350 0.005 0.000 0.251 98 T C 0.037 174.602 174.700 -0.224 0.000 1.040 98 T CA -0.264 61.673 62.100 -0.272 0.000 0.985 98 T CB 0.002 68.809 68.868 -0.102 0.000 1.011 98 T HN 0.039 nan 8.240 nan 0.000 0.509 99 Y N 1.179 121.293 120.300 -0.309 0.000 4.324 99 Y HA -0.142 4.410 4.550 0.003 0.000 0.224 99 Y C 0.387 176.366 175.900 0.131 0.000 1.113 99 Y CA -0.086 58.002 58.100 -0.021 0.000 1.887 99 Y CB -2.671 35.764 38.460 -0.040 0.000 1.602 99 Y HN 0.436 nan 8.280 nan 0.000 0.654 100 D N -0.383 120.120 120.400 0.172 0.000 2.423 100 D HA 0.200 4.843 4.640 0.005 0.000 0.238 100 D C 0.572 177.060 176.300 0.312 0.000 1.142 100 D CA 0.436 54.541 54.000 0.175 0.000 0.884 100 D CB 0.053 40.944 40.800 0.152 0.000 1.199 100 D HN 0.088 nan 8.370 nan 0.000 0.438 101 F N 0.307 120.303 119.950 0.076 0.000 3.039 101 F HA -0.240 4.304 4.527 0.028 0.000 0.287 101 F C 0.458 176.174 175.800 -0.141 0.000 0.956 101 F CA 0.385 58.276 58.000 -0.182 0.000 0.971 101 F CB -1.254 37.523 39.000 -0.371 0.000 0.943 101 F HN 0.316 nan 8.300 nan 0.000 0.766 102 D N 2.196 122.642 120.400 0.076 0.000 2.558 102 D HA 0.483 5.127 4.640 0.005 0.000 0.221 102 D C -0.107 176.067 176.300 -0.211 0.000 1.143 102 D CA 0.283 54.303 54.000 0.034 0.000 1.010 102 D CB 0.065 40.988 40.800 0.205 0.000 1.068 102 D HN 0.443 nan 8.370 nan 0.000 0.511 103 I N 0.974 121.334 120.570 -0.351 0.000 2.722 103 I HA 0.654 4.827 4.170 0.005 0.000 0.292 103 I C -1.908 174.063 176.117 -0.243 0.000 1.267 103 I CA -0.525 60.555 61.300 -0.367 0.000 1.036 103 I CB 1.675 39.266 38.000 -0.682 0.000 1.281 103 I HN 0.254 nan 8.210 nan 0.000 0.423 104 A N 5.954 128.759 122.820 -0.025 0.000 2.572 104 A HA 0.835 5.158 4.320 0.005 0.000 0.295 104 A C -1.966 175.789 177.584 0.285 0.000 1.072 104 A CA -0.525 51.624 52.037 0.187 0.000 0.691 104 A CB 2.010 21.043 19.000 0.055 0.000 1.291 104 A HN 0.427 nan 8.150 nan 0.000 0.404 105 V N 1.547 121.668 119.914 0.345 0.000 2.628 105 V HA 0.543 4.666 4.120 0.005 0.000 0.306 105 V C -0.611 175.627 176.094 0.240 0.000 1.045 105 V CA -0.426 62.035 62.300 0.268 0.000 0.905 105 V CB 1.604 33.544 31.823 0.195 0.000 0.997 105 V HN 0.723 nan 8.190 nan 0.000 0.436 106 L N 4.507 125.878 121.223 0.246 0.000 2.313 106 L HA 0.633 4.977 4.340 0.005 0.000 0.283 106 L C 0.059 177.029 176.870 0.166 0.000 1.013 106 L CA -0.508 54.450 54.840 0.196 0.000 0.816 106 L CB 1.564 43.740 42.059 0.194 0.000 1.236 106 L HN 0.554 nan 8.230 nan 0.000 0.419 107 R N 3.409 123.947 120.500 0.065 0.000 2.297 107 R HA 0.571 4.914 4.340 0.005 0.000 0.308 107 R C -0.853 175.398 176.300 -0.083 0.000 1.029 107 R CA -0.560 55.426 56.100 -0.189 0.000 0.929 107 R CB 0.855 31.027 30.300 -0.213 0.000 1.046 107 R HN 0.594 nan 8.270 nan 0.000 0.461 108 L N 4.431 125.625 121.223 -0.049 0.000 2.399 108 L HA 0.232 4.575 4.340 0.005 0.000 0.266 108 L C 1.470 178.416 176.870 0.128 0.000 1.114 108 L CA -0.358 54.514 54.840 0.053 0.000 0.804 108 L CB 1.089 43.161 42.059 0.021 0.000 1.146 108 L HN 0.669 nan 8.230 nan 0.000 0.451 109 K N -0.037 120.425 120.400 0.104 0.000 2.103 109 K HA -0.033 4.290 4.320 0.005 0.000 0.204 109 K C 0.427 177.140 176.600 0.189 0.000 1.052 109 K CA 1.140 57.487 56.287 0.100 0.000 0.945 109 K CB 0.030 32.557 32.500 0.046 0.000 0.722 109 K HN 0.814 nan 8.250 nan 0.000 0.443 110 T N -0.327 114.349 114.554 0.202 0.000 2.893 110 T HA 0.373 4.726 4.350 0.005 0.000 0.291 110 T C -2.963 171.718 174.700 -0.031 0.000 1.028 110 T CA -2.455 59.741 62.100 0.161 0.000 0.995 110 T CB 2.407 71.336 68.868 0.102 0.000 1.051 110 T HN -0.211 nan 8.240 nan 0.000 0.470 111 P HA 0.382 nan 4.420 nan 0.000 0.279 111 P C -0.212 176.824 177.300 -0.439 0.000 1.239 111 P CA -0.622 61.955 63.100 -0.871 0.000 0.789 111 P CB 0.596 31.693 31.700 -1.004 0.000 0.933 112 I N 1.635 121.846 120.570 -0.599 0.000 2.648 112 I HA 0.020 4.193 4.170 0.005 0.000 0.284 112 I C 0.885 176.737 176.117 -0.441 0.000 1.153 112 I CA 0.702 61.737 61.300 -0.443 0.000 1.426 112 I CB -0.010 37.771 38.000 -0.365 0.000 1.381 112 I HN 0.213 nan 8.210 nan 0.000 0.571 113 T N 7.106 121.536 114.554 -0.207 0.000 2.747 113 T HA 0.336 4.689 4.350 0.005 0.000 0.301 113 T C -0.122 174.535 174.700 -0.071 0.000 0.952 113 T CA -0.397 61.579 62.100 -0.206 0.000 0.983 113 T CB -0.219 68.603 68.868 -0.076 0.000 0.930 113 T HN 0.072 nan 8.240 nan 0.000 0.494 114 F N 4.518 124.453 119.950 -0.024 0.000 2.518 114 F HA 0.475 5.005 4.527 0.005 0.000 0.359 114 F C 1.364 177.159 175.800 -0.009 0.000 1.118 114 F CA -0.781 57.211 58.000 -0.013 0.000 1.287 114 F CB 0.222 39.220 39.000 -0.002 0.000 1.132 114 F HN 0.580 nan 8.300 nan 0.000 0.587 115 R N 1.217 121.833 120.500 0.192 0.000 2.944 115 R HA 0.504 4.847 4.340 0.005 0.000 0.270 115 R C -1.238 175.088 176.300 0.043 0.000 0.989 115 R CA -1.276 54.878 56.100 0.089 0.000 0.853 115 R CB 0.580 30.918 30.300 0.062 0.000 1.430 115 R HN 0.366 nan 8.270 nan 0.000 0.450 116 M N 2.691 122.300 119.600 0.015 0.000 2.255 116 M HA 0.080 4.563 4.480 0.005 0.000 0.356 116 M C -0.202 176.080 176.300 -0.031 0.000 1.338 116 M CA 1.012 56.303 55.300 -0.016 0.000 0.962 116 M CB -0.641 31.949 32.600 -0.016 0.000 1.877 116 M HN 0.733 nan 8.290 nan 0.000 0.463 117 N N 1.809 120.461 118.700 -0.079 0.000 2.828 117 N HA -0.150 4.593 4.740 0.005 0.000 0.248 117 N C -1.290 174.167 175.510 -0.090 0.000 1.044 117 N CA 1.064 54.047 53.050 -0.112 0.000 0.851 117 N CB -1.361 37.081 38.487 -0.074 0.000 1.136 117 N HN 0.490 nan 8.380 nan 0.000 0.572 118 V N -0.205 119.683 119.914 -0.044 0.000 2.501 118 V HA 0.818 4.941 4.120 0.005 0.000 0.277 118 V C -0.193 175.912 176.094 0.017 0.000 1.004 118 V CA -0.242 62.076 62.300 0.029 0.000 0.862 118 V CB 1.609 33.507 31.823 0.124 0.000 1.035 118 V HN 0.376 nan 8.190 nan 0.000 0.448 119 A N 6.559 129.307 122.820 -0.119 0.000 2.604 119 A HA 1.012 5.335 4.320 0.005 0.000 0.295 119 A C -3.277 174.176 177.584 -0.218 0.000 1.067 119 A CA -1.366 50.440 52.037 -0.384 0.000 0.683 119 A CB 2.485 21.349 19.000 -0.225 0.000 1.281 119 A HN 0.437 nan 8.150 nan 0.000 0.407 120 P HA 0.499 nan 4.420 nan 0.000 0.276 120 P C -0.168 177.176 177.300 0.074 0.000 1.244 120 P CA 0.025 63.074 63.100 -0.085 0.000 0.801 120 P CB 1.355 32.958 31.700 -0.163 0.000 1.006 121 A N 1.625 124.455 122.820 0.018 0.000 2.302 121 A HA 0.408 4.731 4.320 0.005 0.000 0.285 121 A C 0.066 177.526 177.584 -0.206 0.000 1.105 121 A CA -0.398 51.439 52.037 -0.334 0.000 0.816 121 A CB -0.036 18.613 19.000 -0.585 0.000 1.067 121 A HN 0.621 nan 8.150 nan 0.000 0.489 122 C N 1.468 120.589 119.300 -0.298 0.000 2.463 122 C HA 0.485 4.948 4.460 0.005 0.000 0.380 122 C C 0.964 175.997 174.990 0.073 0.000 1.264 122 C CA -0.390 58.537 59.018 -0.151 0.000 2.161 122 C CB -0.866 26.641 27.740 -0.389 0.000 2.515 122 C HN 0.745 nan 8.230 nan 0.000 0.565 123 L N 1.817 123.125 121.223 0.142 0.000 2.600 123 L HA 0.397 4.741 4.340 0.005 0.000 0.221 123 L C 0.770 177.811 176.870 0.285 0.000 1.197 123 L CA -0.208 54.754 54.840 0.203 0.000 0.838 123 L CB 0.110 42.255 42.059 0.143 0.000 1.474 123 L HN 0.598 nan 8.230 nan 0.000 0.514 124 E N 0.396 120.634 120.200 0.064 0.000 2.231 124 E HA 0.117 4.470 4.350 0.005 0.000 0.277 124 E C 0.402 177.053 176.600 0.086 0.000 0.999 124 E CA -0.336 56.095 56.400 0.051 0.000 0.827 124 E CB 1.705 31.398 29.700 -0.012 0.000 1.101 124 E HN 0.436 nan 8.360 nan 0.000 0.393 125 R N 3.281 123.812 120.500 0.052 0.000 2.070 125 R HA -0.165 4.178 4.340 0.005 0.000 0.233 125 R C 0.921 177.219 176.300 -0.003 0.000 1.137 125 R CA 2.119 58.233 56.100 0.024 0.000 0.945 125 R CB 0.013 30.321 30.300 0.014 0.000 0.845 125 R HN 0.491 nan 8.270 nan 0.000 0.430 126 D N -0.532 119.874 120.400 0.010 0.000 2.117 126 D HA -0.202 4.441 4.640 0.005 0.000 0.197 126 D C 1.422 177.714 176.300 -0.014 0.000 0.987 126 D CA 1.129 55.121 54.000 -0.013 0.000 0.829 126 D CB -0.464 40.336 40.800 -0.000 0.000 0.961 126 D HN 0.402 nan 8.370 nan 0.000 0.460 127 W N 1.846 123.041 121.300 -0.174 0.000 2.388 127 W HA -0.055 4.608 4.660 0.004 0.000 0.294 127 W C 2.340 178.685 176.519 -0.290 0.000 1.212 127 W CA 2.024 59.225 57.345 -0.240 0.000 1.271 127 W CB -0.243 29.052 29.460 -0.274 0.000 1.126 127 W HN -0.041 nan 8.180 nan 0.000 0.535 128 A N 0.382 123.115 122.820 -0.145 0.000 1.908 128 A HA -0.258 4.065 4.320 0.005 0.000 0.218 128 A C 1.810 179.150 177.584 -0.406 0.000 1.181 128 A CA 2.072 53.903 52.037 -0.344 0.000 0.627 128 A CB -0.878 18.044 19.000 -0.131 0.000 0.818 128 A HN 0.485 nan 8.150 nan 0.000 0.445 129 E N 0.251 120.280 120.200 -0.285 0.000 2.072 129 E HA -0.110 4.243 4.350 0.005 0.000 0.191 129 E C 1.679 178.077 176.600 -0.338 0.000 0.985 129 E CA 1.251 57.480 56.400 -0.286 0.000 0.801 129 E CB -0.181 29.402 29.700 -0.195 0.000 0.750 129 E HN 0.716 nan 8.360 nan 0.000 0.452 130 S N 0.517 116.006 115.700 -0.350 0.000 2.859 130 S HA 0.051 4.524 4.470 0.005 0.000 0.245 130 S C 1.058 175.381 174.600 -0.462 0.000 1.008 130 S CA -0.111 57.883 58.200 -0.344 0.000 1.089 130 S CB -0.041 63.005 63.200 -0.257 0.000 0.798 130 S HN 0.144 nan 8.310 nan 0.000 0.477 131 M N 0.316 119.556 119.600 -0.600 0.000 2.801 131 M HA -0.225 4.259 4.480 0.005 0.000 0.148 131 M C 1.309 177.050 176.300 -0.930 0.000 0.695 131 M CA 2.184 56.935 55.300 -0.915 0.000 0.559 131 M CB -3.279 28.913 32.600 -0.679 0.000 2.057 131 M HN 0.822 nan 8.290 nan 0.000 0.278 132 T N -2.885 111.319 114.554 -0.583 0.000 3.086 132 T HA 0.269 4.622 4.350 0.005 0.000 0.250 132 T C 0.736 175.267 174.700 -0.283 0.000 1.074 132 T CA -0.015 61.843 62.100 -0.402 0.000 0.988 132 T CB 0.391 69.075 68.868 -0.306 0.000 0.988 132 T HN 0.584 nan 8.240 nan 0.000 0.530 133 Q N 0.823 120.464 119.800 -0.264 0.000 2.396 133 Q HA 0.371 4.714 4.340 0.005 0.000 0.221 133 Q C 1.006 177.034 176.000 0.046 0.000 1.025 133 Q CA -0.511 55.251 55.803 -0.068 0.000 0.946 133 Q CB 1.025 29.770 28.738 0.012 0.000 1.224 133 Q HN 0.209 nan 8.270 nan 0.000 0.539 134 K N -0.180 120.268 120.400 0.080 0.000 2.057 134 K HA -0.067 4.256 4.320 0.005 0.000 0.206 134 K C 0.861 177.578 176.600 0.196 0.000 1.050 134 K CA 1.434 57.785 56.287 0.108 0.000 0.935 134 K CB 0.103 32.635 32.500 0.054 0.000 0.715 134 K HN 0.726 nan 8.250 nan 0.000 0.439 135 T N -2.635 112.025 114.554 0.175 0.000 2.883 135 T HA 0.640 4.993 4.350 0.005 0.000 0.301 135 T C -0.087 174.606 174.700 -0.010 0.000 1.158 135 T CA -0.890 61.235 62.100 0.041 0.000 1.007 135 T CB 2.269 71.139 68.868 0.002 0.000 1.186 135 T HN 0.122 nan 8.240 nan 0.000 0.499 136 G N 0.251 108.888 108.800 -0.272 0.000 3.013 136 G HA2 0.703 4.666 3.960 0.005 0.000 0.278 136 G HA3 0.703 4.666 3.960 0.005 0.000 0.278 136 G C -1.354 173.333 174.900 -0.354 0.000 1.353 136 G CA -0.999 43.870 45.100 -0.385 0.000 1.043 136 G HN 0.764 nan 8.290 nan 0.000 0.523 137 I N 0.959 121.299 120.570 -0.384 0.000 2.447 137 I HA 0.380 4.553 4.170 0.005 0.000 0.287 137 I C -0.459 175.567 176.117 -0.152 0.000 1.023 137 I CA -0.725 60.485 61.300 -0.151 0.000 1.083 137 I CB 1.008 39.037 38.000 0.048 0.000 1.245 137 I HN 0.232 nan 8.210 nan 0.000 0.434 138 V N 6.760 126.647 119.914 -0.045 0.000 2.667 138 V HA 0.828 4.951 4.120 0.005 0.000 0.308 138 V C -0.107 176.030 176.094 0.071 0.000 1.048 138 V CA -0.044 62.304 62.300 0.081 0.000 0.928 138 V CB 2.109 34.063 31.823 0.218 0.000 1.004 138 V HN 0.965 nan 8.190 nan 0.000 0.444 139 S N 3.669 119.419 115.700 0.083 0.000 2.579 139 S HA 1.033 5.506 4.470 0.005 0.000 0.272 139 S C -0.395 174.199 174.600 -0.010 0.000 1.141 139 S CA -0.111 58.093 58.200 0.006 0.000 0.843 139 S CB 1.773 64.963 63.200 -0.015 0.000 1.122 139 S HN 2.019 nan 8.310 nan 0.000 0.468 140 G N -0.196 108.532 108.800 -0.121 0.000 2.324 140 G HA2 0.423 4.386 3.960 0.005 0.000 0.293 140 G HA3 0.423 4.386 3.960 0.005 0.000 0.293 140 G C -1.302 173.445 174.900 -0.254 0.000 1.297 140 G CA -0.811 44.216 45.100 -0.121 0.000 0.853 140 G HN 0.601 nan 8.290 nan 0.000 0.535 141 F N 1.632 121.581 119.950 -0.001 0.000 2.647 141 F HA 0.432 4.961 4.527 0.005 0.000 0.300 141 F C 1.728 177.531 175.800 0.004 0.000 1.106 141 F CA 0.232 58.231 58.000 -0.002 0.000 1.313 141 F CB 0.836 39.830 39.000 -0.010 0.000 1.007 141 F HN 0.650 nan 8.300 nan 0.000 0.536 142 G N 0.329 109.208 108.800 0.132 0.000 2.553 142 G HA2 0.279 4.242 3.960 0.005 0.000 0.278 142 G HA3 0.279 4.242 3.960 0.005 0.000 0.278 142 G C 0.064 175.001 174.900 0.063 0.000 1.349 142 G CA -0.786 44.371 45.100 0.095 0.000 1.037 142 G HN 0.125 nan 8.290 nan 0.000 0.508 143 R N -1.092 119.429 120.500 0.035 0.000 2.698 143 R HA 0.108 4.451 4.340 0.005 0.000 0.266 143 R C 1.510 177.812 176.300 0.003 0.000 1.026 143 R CA 0.825 56.919 56.100 -0.009 0.000 1.102 143 R CB 0.282 30.552 30.300 -0.051 0.000 0.978 143 R HN 0.657 nan 8.270 nan 0.000 0.436 144 T N -1.460 113.095 114.554 0.002 0.000 3.060 144 T HA 0.050 4.403 4.350 0.005 0.000 0.249 144 T C 0.205 175.010 174.700 0.175 0.000 1.079 144 T CA 0.160 62.310 62.100 0.083 0.000 1.013 144 T CB -0.243 68.696 68.868 0.118 0.000 0.975 144 T HN 0.889 nan 8.240 nan 0.000 0.518 148 K N 1.145 121.524 120.400 -0.035 0.000 2.437 148 K HA 0.299 4.622 4.320 0.005 0.000 0.205 148 K C 0.521 176.999 176.600 -0.203 0.000 1.026 148 K CA 0.241 56.498 56.287 -0.051 0.000 1.153 148 K CB 1.503 34.031 32.500 0.047 0.000 0.863 148 K HN 0.092 nan 8.250 nan 0.000 0.502 149 G N 0.766 109.203 108.800 -0.604 0.000 2.510 149 G HA2 0.167 4.130 3.960 0.005 0.000 0.280 149 G HA3 0.167 4.130 3.960 0.005 0.000 0.280 149 G C -0.279 174.450 174.900 -0.285 0.000 1.386 149 G CA -0.473 44.158 45.100 -0.782 0.000 1.047 149 G HN -0.033 nan 8.290 nan 0.000 0.527 150 E N -0.039 120.061 120.200 -0.167 0.000 2.250 150 E HA 0.191 4.544 4.350 0.005 0.000 0.265 150 E C 0.073 176.659 176.600 -0.024 0.000 1.033 150 E CA -0.423 55.945 56.400 -0.052 0.000 0.888 150 E CB 1.154 30.853 29.700 -0.001 0.000 1.151 150 E HN 0.398 nan 8.360 nan 0.000 0.412 151 Q N 0.526 120.336 119.800 0.017 0.000 2.395 151 Q HA 0.048 4.391 4.340 0.005 0.000 0.271 151 Q C 0.096 176.141 176.000 0.076 0.000 1.026 151 Q CA 0.303 56.139 55.803 0.055 0.000 0.900 151 Q CB 0.661 29.445 28.738 0.076 0.000 1.266 151 Q HN 0.296 nan 8.270 nan 0.000 0.430 152 S N 0.428 116.191 115.700 0.104 0.000 2.548 152 S HA 0.053 4.526 4.470 0.005 0.000 0.277 152 S C 1.201 175.912 174.600 0.186 0.000 1.315 152 S CA -0.200 58.069 58.200 0.115 0.000 1.050 152 S CB 0.596 63.845 63.200 0.082 0.000 0.918 152 S HN 0.692 nan 8.310 nan 0.000 0.497 153 T N 2.819 117.460 114.554 0.145 0.000 3.088 153 T HA 0.204 4.557 4.350 0.005 0.000 0.259 153 T C 0.627 175.476 174.700 0.249 0.000 1.122 153 T CA 0.318 62.517 62.100 0.166 0.000 1.095 153 T CB -0.081 68.841 68.868 0.091 0.000 0.930 153 T HN 0.554 nan 8.240 nan 0.000 0.508 154 R N 0.486 121.099 120.500 0.189 0.000 2.637 154 R HA 0.570 4.913 4.340 0.005 0.000 0.291 154 R C -1.127 175.110 176.300 -0.105 0.000 0.963 154 R CA -1.131 55.036 56.100 0.113 0.000 0.901 154 R CB 1.589 31.911 30.300 0.037 0.000 1.160 154 R HN 0.145 nan 8.270 nan 0.000 0.457 155 L N 2.773 123.784 121.223 -0.352 0.000 2.462 155 L HA 0.142 4.486 4.340 0.005 0.000 0.272 155 L C -0.521 176.111 176.870 -0.397 0.000 1.166 155 L CA 0.886 55.223 54.840 -0.837 0.000 0.880 155 L CB 0.132 41.707 42.059 -0.806 0.000 1.142 155 L HN 0.455 nan 8.230 nan 0.000 0.473 156 K N 5.290 125.479 120.400 -0.351 0.000 2.281 156 K HA 0.742 5.065 4.320 0.005 0.000 0.242 156 K C -0.909 175.604 176.600 -0.147 0.000 0.971 156 K CA -0.925 55.254 56.287 -0.180 0.000 0.834 156 K CB 2.024 34.459 32.500 -0.108 0.000 1.181 156 K HN 0.659 nan 8.250 nan 0.000 0.435 157 M N 0.742 120.289 119.600 -0.088 0.000 2.501 157 M HA 0.612 5.095 4.480 0.005 0.000 0.293 157 M C -1.796 174.492 176.300 -0.020 0.000 1.192 157 M CA -1.021 54.249 55.300 -0.050 0.000 0.886 157 M CB 1.595 34.161 32.600 -0.056 0.000 1.710 157 M HN 0.432 nan 8.290 nan 0.000 0.457 158 L N 0.940 122.163 121.223 0.000 0.000 2.470 158 L HA 0.617 4.960 4.340 0.005 0.000 0.268 158 L C -1.168 175.704 176.870 0.004 0.000 0.964 158 L CA -0.132 54.714 54.840 0.010 0.000 0.839 158 L CB 2.307 44.383 42.059 0.028 0.000 1.276 158 L HN 0.987 nan 8.230 nan 0.000 0.403 159 E N 3.351 123.553 120.200 0.004 0.000 2.290 159 E HA 0.519 4.873 4.350 0.005 0.000 0.277 159 E C -1.107 175.485 176.600 -0.014 0.000 1.035 159 E CA -0.469 55.924 56.400 -0.011 0.000 0.873 159 E CB 0.899 30.602 29.700 0.005 0.000 1.029 159 E HN 0.537 nan 8.360 nan 0.000 0.419 160 V N 2.684 122.565 119.914 -0.056 0.000 2.444 160 V HA 0.521 4.644 4.120 0.005 0.000 0.294 160 V C -2.587 173.457 176.094 -0.084 0.000 1.022 160 V CA -2.844 59.433 62.300 -0.038 0.000 0.850 160 V CB 1.195 33.010 31.823 -0.013 0.000 0.992 160 V HN 0.593 nan 8.190 nan 0.000 0.426 161 P HA 0.205 nan 4.420 nan 0.000 0.268 161 P C -0.837 176.439 177.300 -0.040 0.000 1.205 161 P CA 0.223 63.319 63.100 -0.007 0.000 0.771 161 P CB 0.123 31.848 31.700 0.040 0.000 0.858 162 Y N 0.904 121.213 120.300 0.014 0.000 2.511 162 Y HA 0.173 4.725 4.550 0.004 0.000 0.332 162 Y C 0.832 176.697 175.900 -0.059 0.000 1.177 162 Y CA 0.584 58.679 58.100 -0.009 0.000 1.422 162 Y CB 0.257 38.673 38.460 -0.073 0.000 1.271 162 Y HN 0.058 nan 8.280 nan 0.000 0.550 163 V N 4.664 124.611 119.914 0.056 0.000 2.495 163 V HA 0.154 4.277 4.120 0.005 0.000 0.298 163 V C -0.203 175.832 176.094 -0.098 0.000 1.031 163 V CA -1.290 60.919 62.300 -0.152 0.000 0.871 163 V CB 1.597 33.098 31.823 -0.537 0.000 0.988 163 V HN 0.811 nan 8.190 nan 0.000 0.432 164 D N 4.523 124.863 120.400 -0.100 0.000 2.382 164 D HA 0.022 4.665 4.640 0.005 0.000 0.240 164 D C 0.955 177.220 176.300 -0.058 0.000 1.146 164 D CA -0.502 53.461 54.000 -0.062 0.000 0.897 164 D CB 1.589 42.358 40.800 -0.052 0.000 1.197 164 D HN 0.494 nan 8.370 nan 0.000 0.432 165 R N 1.571 122.054 120.500 -0.028 0.000 2.081 165 R HA -0.176 4.168 4.340 0.005 0.000 0.235 165 R C 1.604 177.904 176.300 0.000 0.000 1.131 165 R CA 1.264 57.361 56.100 -0.005 0.000 0.960 165 R CB -0.101 30.199 30.300 0.000 0.000 0.856 165 R HN 0.466 nan 8.270 nan 0.000 0.436 166 N N 0.249 118.946 118.700 -0.005 0.000 2.043 166 N HA -0.140 4.603 4.740 0.005 0.000 0.193 166 N C 1.773 177.295 175.510 0.020 0.000 1.037 166 N CA 2.004 55.059 53.050 0.008 0.000 0.851 166 N CB -0.488 38.000 38.487 0.002 0.000 1.027 166 N HN 0.147 nan 8.380 nan 0.000 0.422 167 S N -0.123 115.581 115.700 0.007 0.000 2.382 167 S HA -0.128 4.345 4.470 0.005 0.000 0.228 167 S C 2.255 176.899 174.600 0.072 0.000 1.027 167 S CA 0.830 59.051 58.200 0.036 0.000 0.991 167 S CB -0.549 62.651 63.200 -0.001 0.000 0.823 167 S HN 0.531 nan 8.310 nan 0.000 0.469 168 c N 2.015 120.618 118.600 0.005 0.000 2.466 168 c HA 0.046 4.619 4.570 0.005 0.000 0.278 168 c C 2.474 176.633 174.090 0.116 0.000 1.288 168 c CA 0.629 56.997 56.329 0.065 0.000 1.722 168 c CB -1.057 41.445 42.510 -0.013 0.000 2.017 168 c HN 0.529 nan 8.230 nan 0.000 0.488 169 K N 0.402 120.851 120.400 0.082 0.000 2.032 169 K HA -0.145 4.179 4.320 0.005 0.000 0.209 169 K C 1.833 178.486 176.600 0.088 0.000 1.048 169 K CA 1.541 57.881 56.287 0.089 0.000 0.927 169 K CB -0.343 32.196 32.500 0.064 0.000 0.712 169 K HN 0.501 nan 8.250 nan 0.000 0.441 170 L N 1.061 122.331 121.223 0.079 0.000 2.083 170 L HA -0.203 4.140 4.340 0.005 0.000 0.209 170 L C 2.609 179.527 176.870 0.081 0.000 1.083 170 L CA 1.467 56.348 54.840 0.069 0.000 0.752 170 L CB -0.566 41.531 42.059 0.062 0.000 0.899 170 L HN 0.290 nan 8.230 nan 0.000 0.433 171 S N -2.163 113.614 115.700 0.127 0.000 2.453 171 S HA -0.063 4.410 4.470 0.005 0.000 0.231 171 S C 1.159 175.819 174.600 0.101 0.000 1.005 171 S CA 0.311 58.586 58.200 0.124 0.000 0.949 171 S CB -0.147 63.191 63.200 0.229 0.000 0.774 171 S HN 0.261 nan 8.310 nan 0.000 0.510 172 S N 0.417 116.193 115.700 0.127 0.000 2.508 172 S HA 0.484 4.957 4.470 0.005 0.000 0.284 172 S C 0.761 175.411 174.600 0.082 0.000 1.192 172 S CA -0.684 57.616 58.200 0.167 0.000 1.070 172 S CB 1.279 64.638 63.200 0.264 0.000 1.004 172 S HN 0.371 nan 8.310 nan 0.000 0.493 173 S N 3.473 119.174 115.700 0.002 0.000 2.522 173 S HA 0.206 4.679 4.470 0.005 0.000 0.227 173 S C -0.337 173.979 174.600 -0.473 0.000 0.986 173 S CA 0.519 58.543 58.200 -0.294 0.000 0.929 173 S CB -0.234 62.654 63.200 -0.521 0.000 0.769 173 S HN 0.641 nan 8.310 nan 0.000 0.529 174 F N 0.045 120.047 119.950 0.087 0.000 2.577 174 F HA 0.503 5.033 4.527 0.005 0.000 0.318 174 F C 0.041 175.906 175.800 0.108 0.000 1.065 174 F CA -1.654 56.356 58.000 0.016 0.000 0.929 174 F CB 0.790 39.676 39.000 -0.189 0.000 1.237 174 F HN -0.113 nan 8.300 nan 0.000 0.468 175 I N 3.686 124.406 120.570 0.249 0.000 2.775 175 I HA 0.070 4.243 4.170 0.005 0.000 0.290 175 I C -0.763 175.522 176.117 0.280 0.000 1.203 175 I CA 0.059 61.475 61.300 0.194 0.000 1.433 175 I CB 0.179 38.249 38.000 0.117 0.000 1.354 175 I HN 0.236 nan 8.210 nan 0.000 0.579 176 I N 7.587 128.293 120.570 0.228 0.000 2.330 176 I HA 0.172 4.345 4.170 0.005 0.000 0.286 176 I C 0.712 176.909 176.117 0.135 0.000 1.025 176 I CA -0.315 61.115 61.300 0.217 0.000 1.197 176 I CB 0.409 38.505 38.000 0.160 0.000 1.358 176 I HN 0.588 nan 8.210 nan 0.000 0.467 177 T N 2.808 117.436 114.554 0.124 0.000 2.788 177 T HA 0.181 4.534 4.350 0.005 0.000 0.280 177 T C 1.059 175.774 174.700 0.025 0.000 0.984 177 T CA -0.444 61.689 62.100 0.055 0.000 0.972 177 T CB 1.200 70.078 68.868 0.017 0.000 1.039 177 T HN 0.469 nan 8.240 nan 0.000 0.530 178 Q N 0.549 120.336 119.800 -0.020 0.000 2.364 178 Q HA -0.047 4.297 4.340 0.005 0.000 0.209 178 Q C 1.251 177.210 176.000 -0.069 0.000 0.977 178 Q CA 0.927 56.705 55.803 -0.043 0.000 0.885 178 Q CB -0.405 28.292 28.738 -0.067 0.000 0.941 178 Q HN 0.619 nan 8.270 nan 0.000 0.464 179 N N -0.191 118.448 118.700 -0.102 0.000 2.383 179 N HA 0.122 4.866 4.740 0.005 0.000 0.192 179 N C 0.104 175.671 175.510 0.095 0.000 1.141 179 N CA 0.313 53.316 53.050 -0.079 0.000 0.851 179 N CB 0.371 38.721 38.487 -0.229 0.000 0.976 179 N HN 0.275 nan 8.380 nan 0.000 0.465 180 M N 0.060 119.721 119.600 0.102 0.000 2.572 180 M HA 0.452 4.935 4.480 0.005 0.000 0.299 180 M C -1.083 175.331 176.300 0.190 0.000 1.205 180 M CA -1.028 54.340 55.300 0.114 0.000 0.876 180 M CB 2.524 35.185 32.600 0.101 0.000 1.728 180 M HN -0.055 nan 8.290 nan 0.000 0.458 181 F N -0.754 119.213 119.950 0.028 0.000 2.664 181 F HA 0.908 5.438 4.527 0.005 0.000 0.317 181 F C -1.551 174.261 175.800 0.020 0.000 1.108 181 F CA -1.253 56.752 58.000 0.008 0.000 0.957 181 F CB 0.957 39.960 39.000 0.006 0.000 1.365 181 F HN 0.543 nan 8.300 nan 0.000 0.475 182 c N 1.764 120.468 118.600 0.173 0.000 2.493 182 c HA 1.009 5.582 4.570 0.005 0.000 0.326 182 c C -0.035 174.123 174.090 0.113 0.000 1.200 182 c CA -0.377 55.972 56.329 0.034 0.000 1.739 182 c CB 0.525 43.003 42.510 -0.053 0.000 2.300 182 c HN 1.149 nan 8.230 nan 0.000 0.500 183 A N 1.500 124.381 122.820 0.102 0.000 2.572 183 A HA 1.011 5.334 4.320 0.005 0.000 0.295 183 A C -0.082 177.608 177.584 0.176 0.000 1.072 183 A CA 0.398 52.465 52.037 0.050 0.000 0.691 183 A CB 1.249 20.141 19.000 -0.179 0.000 1.291 183 A HN 2.504 nan 8.150 nan 0.000 0.404 184 G N -0.223 108.662 108.800 0.141 0.000 2.301 184 G HA2 0.286 4.249 3.960 0.005 0.000 0.194 184 G HA3 0.286 4.249 3.960 0.005 0.000 0.194 184 G C 1.065 176.119 174.900 0.258 0.000 1.266 184 G CA 0.717 45.936 45.100 0.200 0.000 1.210 184 G HN 2.228 nan 8.290 nan 0.000 0.524 185 T N -0.461 114.074 114.554 -0.031 0.000 2.858 185 T HA -0.233 4.120 4.350 0.005 0.000 0.263 185 T C 1.202 175.897 174.700 -0.007 0.000 1.072 185 T CA 2.372 64.456 62.100 -0.028 0.000 1.141 185 T CB -0.385 68.475 68.868 -0.014 0.000 0.821 185 T HN 0.747 nan 8.240 nan 0.000 0.517 186 K N 1.962 122.369 120.400 0.012 0.000 2.484 186 K HA -0.010 4.313 4.320 0.005 0.000 0.280 186 K C -0.080 176.530 176.600 0.016 0.000 1.013 186 K CA 0.132 56.430 56.287 0.018 0.000 1.029 186 K CB 0.207 32.725 32.500 0.031 0.000 0.902 186 K HN 0.485 nan 8.250 nan 0.000 0.481 187 Q N 4.049 123.857 119.800 0.014 0.000 3.027 187 Q HA 0.088 4.432 4.340 0.005 0.000 0.260 187 Q C -0.975 175.042 176.000 0.028 0.000 1.379 187 Q CA 0.212 56.025 55.803 0.017 0.000 1.038 187 Q CB 0.395 29.141 28.738 0.013 0.000 1.578 187 Q HN 0.446 nan 8.270 nan 0.000 0.571 188 E N 1.160 121.381 120.200 0.034 0.000 2.292 188 E HA 0.452 4.805 4.350 0.005 0.000 0.272 188 E C -1.280 175.353 176.600 0.055 0.000 0.881 188 E CA -0.574 55.852 56.400 0.043 0.000 0.754 188 E CB 1.957 31.682 29.700 0.041 0.000 1.201 188 E HN 0.147 nan 8.360 nan 0.000 0.425 189 D N 0.212 120.648 120.400 0.060 0.000 2.755 189 D HA 0.400 5.043 4.640 0.005 0.000 0.277 189 D C -1.420 174.922 176.300 0.071 0.000 1.261 189 D CA -0.346 53.698 54.000 0.074 0.000 0.759 189 D CB 1.466 42.297 40.800 0.051 0.000 1.279 189 D HN 0.456 nan 8.370 nan 0.000 0.420 190 A N -0.060 122.809 122.820 0.082 0.000 2.280 190 A HA 0.697 5.020 4.320 0.005 0.000 0.268 190 A C 0.151 177.751 177.584 0.026 0.000 1.111 190 A CA 0.019 52.089 52.037 0.056 0.000 0.814 190 A CB 0.501 19.534 19.000 0.054 0.000 1.093 190 A HN 0.694 nan 8.150 nan 0.000 0.498 191 c N -2.063 116.553 118.600 0.027 0.000 3.293 191 c HA 0.557 5.130 4.570 0.005 0.000 0.362 191 c C -0.537 173.579 174.090 0.043 0.000 1.539 191 c CA -0.494 55.851 56.329 0.027 0.000 1.201 191 c CB 0.963 43.489 42.510 0.027 0.000 1.770 191 c HN 1.165 nan 8.230 nan 0.000 0.440 192 Q N 0.909 120.738 119.800 0.048 0.000 2.304 192 Q HA 0.409 4.752 4.340 0.005 0.000 0.315 192 Q C 0.983 177.030 176.000 0.078 0.000 1.075 192 Q CA 2.469 58.315 55.803 0.072 0.000 0.988 192 Q CB 0.090 28.863 28.738 0.059 0.000 1.146 192 Q HN 2.017 nan 8.270 nan 0.000 0.383 193 G N 3.799 112.661 108.800 0.102 0.000 2.254 193 G HA2 -0.232 3.731 3.960 0.005 0.000 0.225 193 G HA3 -0.232 3.731 3.960 0.005 0.000 0.225 193 G C 0.520 175.469 174.900 0.081 0.000 1.003 193 G CA 0.226 45.383 45.100 0.095 0.000 0.622 193 G HN 0.689 nan 8.290 nan 0.000 0.507 194 D N 1.311 121.757 120.400 0.077 0.000 2.323 194 D HA 0.148 4.791 4.640 0.005 0.000 0.209 194 D C 1.376 177.712 176.300 0.059 0.000 0.973 194 D CA 0.899 54.940 54.000 0.068 0.000 0.874 194 D CB 0.005 40.841 40.800 0.060 0.000 0.930 194 D HN 0.453 nan 8.370 nan 0.000 0.521 195 S N -0.239 115.509 115.700 0.079 0.000 2.558 195 S HA 0.300 4.774 4.470 0.005 0.000 0.293 195 S C 1.601 176.197 174.600 -0.007 0.000 1.292 195 S CA 0.516 58.783 58.200 0.112 0.000 1.063 195 S CB 1.037 64.430 63.200 0.321 0.000 0.831 195 S HN 0.453 nan 8.310 nan 0.000 0.499 196 G N 1.901 110.685 108.800 -0.028 0.000 2.241 196 G HA2 -0.173 3.790 3.960 0.005 0.000 0.244 196 G HA3 -0.173 3.790 3.960 0.005 0.000 0.244 196 G C 0.415 175.312 174.900 -0.005 0.000 0.998 196 G CA -0.042 45.001 45.100 -0.095 0.000 0.621 196 G HN 1.151 nan 8.290 nan 0.000 0.519 197 G N 0.355 109.182 108.800 0.046 0.000 2.543 197 G HA2 0.655 4.619 3.960 0.005 0.000 0.290 197 G HA3 0.655 4.619 3.960 0.005 0.000 0.290 197 G C -2.528 172.471 174.900 0.165 0.000 1.310 197 G CA -0.639 44.520 45.100 0.099 0.000 1.025 197 G HN 0.265 nan 8.290 nan 0.000 0.502 198 P HA 0.174 nan 4.420 nan 0.000 0.284 198 P C -0.878 176.587 177.300 0.276 0.000 1.253 198 P CA -0.111 63.128 63.100 0.232 0.000 0.800 198 P CB 1.006 32.866 31.700 0.266 0.000 0.961 199 H N 3.159 122.339 119.070 0.183 0.000 2.587 199 H HA 0.461 5.020 4.556 0.006 0.000 0.325 199 H C -1.156 174.237 175.328 0.109 0.000 1.012 199 H CA -0.697 55.428 56.048 0.129 0.000 1.213 199 H CB 1.079 30.892 29.762 0.086 0.000 1.431 199 H HN 0.196 nan 8.280 nan 0.000 0.492 200 V N 2.748 122.617 119.914 -0.075 0.000 2.864 200 V HA 0.685 4.809 4.120 0.005 0.000 0.314 200 V C -0.315 175.774 176.094 -0.009 0.000 1.073 200 V CA -0.729 61.577 62.300 0.011 0.000 0.956 200 V CB 1.906 33.685 31.823 -0.072 0.000 1.023 200 V HN 0.731 nan 8.190 nan 0.000 0.435 201 T N 2.798 117.425 114.554 0.121 0.000 2.824 201 T HA 0.512 4.865 4.350 0.005 0.000 0.282 201 T C -0.342 174.428 174.700 0.118 0.000 0.993 201 T CA -0.458 61.717 62.100 0.125 0.000 0.967 201 T CB 1.453 70.434 68.868 0.188 0.000 0.960 201 T HN 0.916 nan 8.240 nan 0.000 0.441 202 R N 2.401 122.885 120.500 -0.026 0.000 2.390 202 R HA 0.507 4.851 4.340 0.005 0.000 0.291 202 R C -1.410 174.917 176.300 0.045 0.000 1.070 202 R CA -0.339 55.598 56.100 -0.272 0.000 1.014 202 R CB 0.377 30.432 30.300 -0.407 0.000 1.007 202 R HN 0.578 nan 8.270 nan 0.000 0.466 203 F N 4.361 124.303 119.950 -0.013 0.000 2.617 203 F HA 0.249 4.779 4.527 0.006 0.000 0.325 203 F C -0.600 175.261 175.800 0.101 0.000 1.179 203 F CA -0.733 57.328 58.000 0.101 0.000 0.965 203 F CB 1.121 40.279 39.000 0.263 0.000 1.232 203 F HN 0.653 nan 8.300 nan 0.000 0.461 204 K N 6.077 126.106 120.400 -0.619 0.000 3.490 204 K HA -0.256 4.067 4.320 0.005 0.000 0.273 204 K C -0.386 176.139 176.600 -0.126 0.000 0.916 204 K CA 1.256 57.329 56.287 -0.357 0.000 0.718 204 K CB -1.054 31.247 32.500 -0.333 0.000 1.477 204 K HN 0.898 nan 8.250 nan 0.000 0.452 205 D N -2.169 118.144 120.400 -0.144 0.000 3.059 205 D HA -0.138 4.505 4.640 0.005 0.000 0.220 205 D C -0.370 175.909 176.300 -0.035 0.000 1.169 205 D CA 1.842 55.799 54.000 -0.072 0.000 0.902 205 D CB -1.117 39.691 40.800 0.014 0.000 1.116 205 D HN 0.458 nan 8.370 nan 0.000 0.417 206 T N 0.317 114.807 114.554 -0.107 0.000 2.841 206 T HA 0.492 4.846 4.350 0.005 0.000 0.283 206 T C -0.352 174.140 174.700 -0.347 0.000 1.000 206 T CA -0.477 61.550 62.100 -0.122 0.000 0.977 206 T CB 1.285 70.102 68.868 -0.085 0.000 0.979 206 T HN -0.096 nan 8.240 nan 0.000 0.446 207 Y N 1.869 121.955 120.300 -0.357 0.000 2.328 207 Y HA 0.596 5.149 4.550 0.005 0.000 0.337 207 Y C -0.402 175.097 175.900 -0.668 0.000 1.008 207 Y CA -1.148 56.705 58.100 -0.411 0.000 1.129 207 Y CB 0.759 38.870 38.460 -0.580 0.000 1.185 207 Y HN 0.537 nan 8.280 nan 0.000 0.476 208 F N 1.524 121.440 119.950 -0.057 0.000 2.495 208 F HA 0.496 5.026 4.527 0.005 0.000 0.327 208 F C -0.271 175.512 175.800 -0.029 0.000 1.103 208 F CA -1.364 56.623 58.000 -0.023 0.000 0.949 208 F CB 1.308 40.365 39.000 0.095 0.000 1.142 208 F HN 0.063 nan 8.300 nan 0.000 0.457 209 V N 2.394 122.389 119.914 0.136 0.000 2.485 209 V HA 0.080 4.203 4.120 0.005 0.000 0.287 209 V C 0.694 176.925 176.094 0.229 0.000 1.022 209 V CA 0.843 63.228 62.300 0.141 0.000 1.067 209 V CB 0.391 32.291 31.823 0.128 0.000 0.967 209 V HN 1.051 nan 8.190 nan 0.000 0.479 210 T N 0.623 115.354 114.554 0.295 0.000 2.958 210 T HA 0.456 4.809 4.350 0.005 0.000 0.256 210 T C 0.602 175.531 174.700 0.381 0.000 0.983 210 T CA 0.412 62.696 62.100 0.307 0.000 0.924 210 T CB 0.822 69.893 68.868 0.339 0.000 1.136 210 T HN 0.970 nan 8.240 nan 0.000 0.506 211 G N 0.518 109.580 108.800 0.437 0.000 2.660 211 G HA2 0.666 4.629 3.960 0.005 0.000 0.290 211 G HA3 0.666 4.629 3.960 0.005 0.000 0.290 211 G C -2.045 173.061 174.900 0.343 0.000 1.432 211 G CA -0.977 44.367 45.100 0.407 0.000 0.807 211 G HN 0.313 nan 8.290 nan 0.000 0.485 212 I N 0.653 121.389 120.570 0.276 0.000 2.465 212 I HA 0.294 4.467 4.170 0.005 0.000 0.291 212 I C 0.072 176.284 176.117 0.158 0.000 1.014 212 I CA -1.103 60.320 61.300 0.205 0.000 1.093 212 I CB 2.288 40.357 38.000 0.115 0.000 1.267 212 I HN 0.161 nan 8.210 nan 0.000 0.431 213 V N 5.084 125.077 119.914 0.131 0.000 2.493 213 V HA -0.030 4.093 4.120 0.005 0.000 0.292 213 V C 0.872 176.924 176.094 -0.070 0.000 1.016 213 V CA 0.749 62.976 62.300 -0.121 0.000 1.097 213 V CB 0.866 32.679 31.823 -0.016 0.000 0.947 213 V HN 0.980 nan 8.190 nan 0.000 0.479 214 S N 5.050 120.631 115.700 -0.197 0.000 3.066 214 S HA 0.334 4.808 4.470 0.005 0.000 0.235 214 S C -0.054 174.720 174.600 0.290 0.000 0.995 214 S CA 0.020 58.313 58.200 0.155 0.000 0.835 214 S CB 0.510 63.806 63.200 0.161 0.000 0.814 214 S HN 0.876 nan 8.310 nan 0.000 0.594 215 W N -0.256 120.971 121.300 -0.122 0.000 2.989 215 W HA 0.644 5.309 4.660 0.008 0.000 0.344 215 W C -0.631 175.782 176.519 -0.176 0.000 1.233 215 W CA -0.671 56.576 57.345 -0.164 0.000 1.187 215 W CB 0.346 29.634 29.460 -0.286 0.000 1.443 215 W HN 0.450 nan 8.180 nan 0.000 0.573 216 G N 0.145 109.037 108.800 0.154 0.000 2.660 216 G HA2 0.477 4.440 3.960 0.005 0.000 0.290 216 G HA3 0.477 4.440 3.960 0.005 0.000 0.290 216 G C -1.988 173.058 174.900 0.244 0.000 1.432 216 G CA -0.940 44.197 45.100 0.060 0.000 0.807 216 G HN 0.392 nan 8.290 nan 0.000 0.485 217 E N 0.651 120.983 120.200 0.219 0.000 1.963 217 E HA 0.467 4.821 4.350 0.005 0.000 0.274 217 E C 0.779 177.440 176.600 0.101 0.000 1.061 217 E CA 0.495 57.019 56.400 0.208 0.000 0.847 217 E CB 0.965 30.816 29.700 0.252 0.000 1.083 217 E HN 1.307 nan 8.360 nan 0.000 0.402 221 A N 1.665 124.494 122.820 0.014 0.000 2.826 221 A HA -0.235 4.089 4.320 0.005 0.000 0.274 221 A C 1.177 178.755 177.584 -0.011 0.000 1.443 221 A CA 1.997 54.039 52.037 0.008 0.000 0.833 221 A CB -1.309 17.708 19.000 0.028 0.000 1.023 221 A HN 0.917 nan 8.150 nan 0.000 0.600 222 R N -0.911 119.574 120.500 -0.024 0.000 0.606 222 R HA 0.319 4.662 4.340 0.005 0.000 0.045 222 R C 2.041 178.294 176.300 -0.078 0.000 0.455 222 R CA 0.360 56.439 56.100 -0.036 0.000 2.173 222 R CB -0.700 29.585 30.300 -0.025 0.000 0.492 222 R HN 1.347 nan 8.270 nan 0.000 0.806 223 G N 1.490 110.180 108.800 -0.183 0.000 2.359 223 G HA2 -0.311 3.653 3.960 0.005 0.000 0.311 223 G HA3 -0.311 3.653 3.960 0.005 0.000 0.311 223 G C -0.039 174.672 174.900 -0.316 0.000 1.025 223 G CA 1.365 46.338 45.100 -0.211 0.000 0.694 223 G HN 0.195 nan 8.290 nan 0.000 0.542 224 K N -1.047 119.127 120.400 -0.377 0.000 2.328 224 K HA 0.649 4.972 4.320 0.005 0.000 0.246 224 K C -0.900 175.380 176.600 -0.533 0.000 0.955 224 K CA -0.798 55.284 56.287 -0.341 0.000 0.817 224 K CB 1.701 34.133 32.500 -0.114 0.000 1.208 224 K HN 0.114 nan 8.250 nan 0.000 0.432 225 Y N -1.074 119.212 120.300 -0.023 0.000 2.621 225 Y HA 0.483 5.035 4.550 0.005 0.000 0.334 225 Y C 1.036 176.876 175.900 -0.100 0.000 1.074 225 Y CA -0.913 57.168 58.100 -0.033 0.000 1.149 225 Y CB 1.374 39.822 38.460 -0.021 0.000 1.302 225 Y HN 0.698 nan 8.280 nan 0.000 0.501 226 G N 1.496 110.371 108.800 0.126 0.000 2.415 226 G HA2 0.498 4.461 3.960 0.005 0.000 0.269 226 G HA3 0.498 4.461 3.960 0.005 0.000 0.269 226 G C -0.916 173.833 174.900 -0.252 0.000 1.209 226 G CA -0.386 44.663 45.100 -0.084 0.000 0.835 226 G HN 0.336 nan 8.290 nan 0.000 0.534 227 I N 1.431 121.577 120.570 -0.706 0.000 2.378 227 I HA 0.375 4.548 4.170 0.005 0.000 0.291 227 I C -0.900 174.658 176.117 -0.932 0.000 0.992 227 I CA -1.178 59.609 61.300 -0.855 0.000 1.154 227 I CB 1.030 38.072 38.000 -1.597 0.000 1.315 227 I HN 0.388 nan 8.210 nan 0.000 0.448 228 Y N 2.594 122.465 120.300 -0.715 0.000 2.485 228 Y HA 0.363 4.916 4.550 0.005 0.000 0.345 228 Y C 0.812 176.432 175.900 -0.467 0.000 0.998 228 Y CA -0.849 56.832 58.100 -0.698 0.000 1.059 228 Y CB 1.886 39.531 38.460 -1.359 0.000 1.234 228 Y HN 0.426 nan 8.280 nan 0.000 0.461 229 T N 2.891 117.429 114.554 -0.026 0.000 2.888 229 T HA 0.036 4.390 4.350 0.005 0.000 0.301 229 T C 0.013 174.886 174.700 0.288 0.000 1.001 229 T CA -0.455 61.725 62.100 0.133 0.000 1.147 229 T CB 0.163 69.104 68.868 0.121 0.000 0.931 229 T HN 0.375 nan 8.240 nan 0.000 0.541 230 K N 3.921 124.553 120.400 0.387 0.000 2.220 230 K HA 0.176 4.500 4.320 0.005 0.000 0.283 230 K C 0.949 177.760 176.600 0.351 0.000 1.098 230 K CA -0.317 56.244 56.287 0.456 0.000 0.928 230 K CB 0.013 32.686 32.500 0.289 0.000 1.214 230 K HN 0.385 nan 8.250 nan 0.000 0.442 231 V N 3.044 123.173 119.914 0.359 0.000 2.594 231 V HA -0.253 3.870 4.120 0.005 0.000 0.253 231 V C 2.269 178.494 176.094 0.219 0.000 1.069 231 V CA 2.302 64.806 62.300 0.341 0.000 1.082 231 V CB -0.718 31.284 31.823 0.297 0.000 0.680 231 V HN 0.933 nan 8.190 nan 0.000 0.469 232 T N -0.921 113.691 114.554 0.096 0.000 2.803 232 T HA -0.186 4.167 4.350 0.005 0.000 0.269 232 T C 1.863 176.529 174.700 -0.056 0.000 1.052 232 T CA 1.414 63.522 62.100 0.013 0.000 1.136 232 T CB -0.486 68.345 68.868 -0.061 0.000 0.864 232 T HN 0.494 nan 8.240 nan 0.000 0.467 233 A N 0.427 123.133 122.820 -0.190 0.000 2.121 233 A HA 0.277 4.600 4.320 0.005 0.000 0.218 233 A C 1.397 178.595 177.584 -0.644 0.000 1.154 233 A CA 0.587 52.318 52.037 -0.509 0.000 0.679 233 A CB -0.697 17.803 19.000 -0.833 0.000 0.795 233 A HN 0.577 nan 8.150 nan 0.000 0.458 234 F N -1.348 118.684 119.950 0.137 0.000 2.683 234 F HA 0.341 4.869 4.527 0.001 0.000 0.306 234 F C 1.286 177.266 175.800 0.300 0.000 1.102 234 F CA -0.537 57.607 58.000 0.241 0.000 1.244 234 F CB -0.143 38.969 39.000 0.187 0.000 1.029 234 F HN 0.024 nan 8.300 nan 0.000 0.545 235 L N -0.069 121.330 121.223 0.294 0.000 2.046 235 L HA -0.195 4.148 4.340 0.005 0.000 0.208 235 L C 2.317 179.322 176.870 0.225 0.000 1.077 235 L CA 1.545 56.530 54.840 0.242 0.000 0.747 235 L CB -0.392 41.757 42.059 0.151 0.000 0.896 235 L HN 0.088 nan 8.230 nan 0.000 0.432 236 K N -1.087 119.441 120.400 0.215 0.000 2.057 236 K HA -0.236 4.087 4.320 0.005 0.000 0.206 236 K C 1.916 178.650 176.600 0.222 0.000 1.050 236 K CA 1.772 58.165 56.287 0.177 0.000 0.935 236 K CB -0.325 32.266 32.500 0.151 0.000 0.715 236 K HN 0.274 nan 8.250 nan 0.000 0.439 237 W N 1.830 123.238 121.300 0.179 0.000 2.338 237 W HA -0.180 4.480 4.660 0.001 0.000 0.304 237 W C 1.543 178.138 176.519 0.128 0.000 1.212 237 W CA 1.462 58.924 57.345 0.196 0.000 1.264 237 W CB -0.133 29.561 29.460 0.390 0.000 1.142 237 W HN -0.060 nan 8.180 nan 0.000 0.512 238 I N 0.412 121.217 120.570 0.393 0.000 2.179 238 I HA -0.324 3.849 4.170 0.005 0.000 0.242 238 I C 2.112 178.170 176.117 -0.099 0.000 1.088 238 I CA 1.765 63.148 61.300 0.138 0.000 1.357 238 I CB -0.695 37.472 38.000 0.278 0.000 1.051 238 I HN -0.096 nan 8.210 nan 0.000 0.409 239 D N 0.485 120.870 120.400 -0.026 0.000 2.097 239 D HA -0.193 4.450 4.640 0.005 0.000 0.195 239 D C 2.226 178.430 176.300 -0.161 0.000 0.989 239 D CA 1.093 55.047 54.000 -0.076 0.000 0.827 239 D CB -0.291 40.502 40.800 -0.012 0.000 0.966 239 D HN 0.209 nan 8.370 nan 0.000 0.456 240 R N 0.531 120.924 120.500 -0.179 0.000 2.081 240 R HA -0.082 4.261 4.340 0.005 0.000 0.235 240 R C 2.179 178.273 176.300 -0.343 0.000 1.131 240 R CA 1.365 57.328 56.100 -0.228 0.000 0.960 240 R CB -0.050 30.121 30.300 -0.214 0.000 0.856 240 R HN 0.016 nan 8.270 nan 0.000 0.436 241 S N 0.544 115.920 115.700 -0.540 0.000 2.399 241 S HA -0.106 4.367 4.470 0.005 0.000 0.231 241 S C 1.679 175.998 174.600 -0.469 0.000 1.022 241 S CA 1.295 59.146 58.200 -0.582 0.000 0.983 241 S CB -0.033 62.623 63.200 -0.907 0.000 0.803 241 S HN 0.363 nan 8.310 nan 0.000 0.480 242 M N 0.454 119.722 119.600 -0.553 0.000 2.561 242 M HA 0.112 4.595 4.480 0.005 0.000 0.238 242 M C 0.476 176.521 176.300 -0.424 0.000 1.131 242 M CA 0.276 55.041 55.300 -0.893 0.000 1.046 242 M CB -0.056 32.067 32.600 -0.795 0.000 1.532 242 M HN 0.135 nan 8.290 nan 0.000 0.497 243 K N -0.359 119.891 120.400 -0.250 0.000 1.941 243 K HA -0.239 4.084 4.320 0.005 0.000 0.187 243 K C 0.237 176.782 176.600 -0.091 0.000 1.490 243 K CA 1.408 57.619 56.287 -0.127 0.000 0.446 243 K CB -1.710 30.751 32.500 -0.065 0.000 0.688 243 K HN 0.451 nan 8.250 nan 0.000 0.803 244 T N 0.000 114.526 114.554 -0.047 0.000 3.816 244 T HA 0.000 4.353 4.350 0.005 0.000 0.228 244 T CA 0.000 nan 62.100 nan 0.000 1.349 244 T CB 0.000 nan 68.868 nan 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658