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 3ffg_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 EKXGRQSTRL 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 0.000 176.071 176.117 -0.076 0.000 1.063 16 I CA 0.000 61.277 61.300 -0.039 0.000 1.566 16 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 17 V N 5.523 125.395 119.914 -0.070 0.000 2.432 17 V HA 0.775 4.895 4.120 0.001 0.000 0.271 17 V C 1.033 177.083 176.094 -0.073 0.000 1.046 17 V CA 0.990 63.225 62.300 -0.109 0.000 0.945 17 V CB 0.541 32.324 31.823 -0.068 0.000 0.992 17 V HN 1.182 nan 8.190 nan 0.000 0.471 18 G N 4.030 112.775 108.800 -0.091 0.000 2.542 18 G HA2 0.334 4.295 3.960 0.001 0.000 0.235 18 G HA3 0.334 4.295 3.960 0.001 0.000 0.235 18 G C 0.542 175.416 174.900 -0.043 0.000 1.286 18 G CA -0.325 44.746 45.100 -0.048 0.000 0.904 18 G HN 2.348 nan 8.290 nan 0.000 0.577 19 G N -1.215 107.570 108.800 -0.025 0.000 2.645 19 G HA2 0.382 4.343 3.960 0.001 0.000 0.239 19 G HA3 0.382 4.343 3.960 0.001 0.000 0.239 19 G C 0.001 174.882 174.900 -0.032 0.000 1.331 19 G CA 1.437 46.523 45.100 -0.025 0.000 0.890 19 G HN 2.534 nan 8.290 nan 0.000 0.572 20 Q N -0.862 118.915 119.800 -0.039 0.000 2.451 20 Q HA 0.714 5.055 4.340 0.001 0.000 0.281 20 Q C -0.299 175.662 176.000 -0.065 0.000 1.099 20 Q CA -0.774 55.003 55.803 -0.043 0.000 0.806 20 Q CB 1.780 30.499 28.738 -0.033 0.000 1.419 20 Q HN 0.686 nan 8.270 nan 0.000 0.427 21 E N 0.405 120.564 120.200 -0.067 0.000 2.442 21 E HA 0.030 4.381 4.350 0.001 0.000 0.262 21 E C -0.683 175.857 176.600 -0.100 0.000 1.004 21 E CA -0.034 56.312 56.400 -0.090 0.000 0.928 21 E CB 0.574 30.230 29.700 -0.072 0.000 0.937 21 E HN 0.490 nan 8.360 nan 0.000 0.446 22 c N 5.132 123.649 118.600 -0.138 0.000 2.624 22 c HA 0.112 4.683 4.570 0.001 0.000 0.397 22 c C 0.704 174.720 174.090 -0.124 0.000 1.331 22 c CA -0.717 55.525 56.329 -0.146 0.000 1.716 22 c CB -0.891 41.500 42.510 -0.198 0.000 2.452 22 c HN 0.467 nan 8.230 nan 0.000 0.586 23 K N 1.718 122.055 120.400 -0.105 0.000 2.117 23 K HA 0.169 4.489 4.320 0.001 0.000 0.240 23 K C 0.112 176.651 176.600 -0.101 0.000 1.031 23 K CA -0.476 55.760 56.287 -0.085 0.000 0.909 23 K CB 0.342 32.804 32.500 -0.064 0.000 1.097 23 K HN 0.590 nan 8.250 nan 0.000 0.492 24 D N 0.194 120.547 120.400 -0.079 0.000 2.502 24 D HA 0.072 4.712 4.640 0.001 0.000 0.249 24 D C 0.968 177.204 176.300 -0.107 0.000 1.188 24 D CA 1.801 55.752 54.000 -0.081 0.000 0.890 24 D CB -0.063 40.704 40.800 -0.055 0.000 1.140 24 D HN 0.661 nan 8.370 nan 0.000 0.505 25 G N 3.657 112.370 108.800 -0.144 0.000 2.176 25 G HA2 -0.321 3.640 3.960 0.001 0.000 0.253 25 G HA3 -0.321 3.640 3.960 0.001 0.000 0.253 25 G C 0.999 175.735 174.900 -0.273 0.000 0.979 25 G CA 0.475 45.464 45.100 -0.185 0.000 0.641 25 G HN 0.584 nan 8.290 nan 0.000 0.530 26 E N -1.022 119.016 120.200 -0.271 0.000 2.230 26 E HA 0.112 4.463 4.350 0.001 0.000 0.192 26 E C 0.756 177.043 176.600 -0.522 0.000 0.987 26 E CA 1.089 57.303 56.400 -0.310 0.000 0.841 26 E CB 0.133 29.716 29.700 -0.195 0.000 0.783 26 E HN 0.518 nan 8.360 nan 0.000 0.481 27 c N 1.590 119.833 118.600 -0.594 0.000 3.290 27 c HA 0.229 4.800 4.570 0.001 0.000 0.206 27 c C -1.646 171.848 174.090 -0.994 0.000 1.639 27 c CA -1.057 54.768 56.329 -0.840 0.000 1.408 27 c CB 0.150 42.411 42.510 -0.416 0.000 2.197 27 c HN 0.279 nan 8.230 nan 0.000 0.508 28 P HA -0.061 nan 4.420 nan 0.000 0.233 28 P C 0.770 177.803 177.300 -0.444 0.000 1.167 28 P CA 1.106 63.798 63.100 -0.680 0.000 0.770 28 P CB -0.010 31.360 31.700 -0.550 0.000 0.837 29 W N -0.508 120.753 121.300 -0.065 0.000 3.256 29 W HA 0.382 5.043 4.660 0.001 0.000 0.269 29 W C 0.648 177.174 176.519 0.012 0.000 1.310 29 W CA -0.645 56.681 57.345 -0.032 0.000 1.673 29 W CB -1.507 27.929 29.460 -0.040 0.000 1.115 29 W HN -0.122 nan 8.180 nan 0.000 0.686 30 Q N 2.539 122.361 119.800 0.036 0.000 2.311 30 Q HA 0.446 4.787 4.340 0.001 0.000 0.272 30 Q C -0.309 175.767 176.000 0.126 0.000 1.012 30 Q CA 0.296 56.169 55.803 0.117 0.000 0.891 30 Q CB 0.944 29.713 28.738 0.052 0.000 1.201 30 Q HN 0.247 nan 8.270 nan 0.000 0.391 31 A N 3.893 126.796 122.820 0.138 0.000 2.354 31 A HA 0.757 5.077 4.320 0.001 0.000 0.321 31 A C -1.733 175.892 177.584 0.069 0.000 1.125 31 A CA -0.753 51.344 52.037 0.100 0.000 0.799 31 A CB 1.274 20.328 19.000 0.090 0.000 1.293 31 A HN 0.688 nan 8.150 nan 0.000 0.452 32 L N 1.693 122.916 121.223 0.001 0.000 2.376 32 L HA 0.543 4.883 4.340 0.001 0.000 0.275 32 L C -1.073 175.704 176.870 -0.155 0.000 0.987 32 L CA -0.280 54.491 54.840 -0.114 0.000 0.828 32 L CB 1.349 43.253 42.059 -0.259 0.000 1.249 32 L HN 0.625 nan 8.230 nan 0.000 0.409 33 L N 6.467 127.500 121.223 -0.317 0.000 2.319 33 L HA 0.464 4.805 4.340 0.001 0.000 0.280 33 L C -0.049 176.581 176.870 -0.401 0.000 1.099 33 L CA -0.398 54.191 54.840 -0.417 0.000 0.828 33 L CB 0.713 42.203 42.059 -0.947 0.000 1.150 33 L HN 0.624 nan 8.230 nan 0.000 0.442 34 I N 0.237 120.831 120.570 0.039 0.000 2.569 34 I HA 0.508 4.678 4.170 0.001 0.000 0.296 34 I C -0.386 175.994 176.117 0.439 0.000 1.028 34 I CA -0.928 60.493 61.300 0.202 0.000 1.082 34 I CB 1.886 39.937 38.000 0.084 0.000 1.264 34 I HN 0.539 nan 8.210 nan 0.000 0.429 35 N N 3.320 122.270 118.700 0.415 0.000 2.443 35 N HA 0.184 4.925 4.740 0.001 0.000 0.294 35 N C 0.368 175.962 175.510 0.141 0.000 1.289 35 N CA -0.432 52.768 53.050 0.251 0.000 0.966 35 N CB 0.158 38.672 38.487 0.046 0.000 1.122 35 N HN 0.694 nan 8.380 nan 0.000 0.569 36 E N -0.705 119.542 120.200 0.078 0.000 2.204 36 E HA -0.162 4.189 4.350 0.001 0.000 0.195 36 E C 0.633 177.257 176.600 0.039 0.000 0.990 36 E CA 1.054 57.483 56.400 0.049 0.000 0.821 36 E CB -0.176 29.539 29.700 0.026 0.000 0.750 36 E HN 0.633 nan 8.360 nan 0.000 0.477 37 E N 0.450 120.675 120.200 0.041 0.000 2.502 37 E HA -0.045 4.306 4.350 0.001 0.000 0.194 37 E C 0.285 176.907 176.600 0.037 0.000 1.062 37 E CA -0.061 56.359 56.400 0.032 0.000 0.867 37 E CB 0.055 29.772 29.700 0.028 0.000 0.888 37 E HN 0.108 nan 8.360 nan 0.000 0.510 38 N N 1.651 120.383 118.700 0.053 0.000 2.829 38 N HA -0.182 4.558 4.740 0.001 0.000 0.250 38 N C -0.992 174.538 175.510 0.034 0.000 1.090 38 N CA 1.210 54.284 53.050 0.041 0.000 0.781 38 N CB -1.044 37.454 38.487 0.018 0.000 1.124 38 N HN 0.540 nan 8.380 nan 0.000 0.559 39 E N -0.933 119.304 120.200 0.063 0.000 2.179 39 E HA 0.599 4.949 4.350 0.001 0.000 0.275 39 E C 0.625 177.283 176.600 0.096 0.000 0.945 39 E CA -0.586 55.846 56.400 0.053 0.000 0.792 39 E CB 1.318 31.055 29.700 0.062 0.000 1.125 39 E HN 0.258 nan 8.360 nan 0.000 0.397 40 G N 2.010 110.807 108.800 -0.005 0.000 2.403 40 G HA2 0.290 4.251 3.960 0.001 0.000 0.259 40 G HA3 0.290 4.251 3.960 0.001 0.000 0.259 40 G C -0.174 174.764 174.900 0.062 0.000 1.244 40 G CA -0.639 44.421 45.100 -0.066 0.000 0.849 40 G HN 0.688 nan 8.290 nan 0.000 0.532 41 F N -0.971 118.954 119.950 -0.042 0.000 2.831 41 F HA 0.570 5.097 4.527 0.001 0.000 0.334 41 F C 0.276 176.062 175.800 -0.023 0.000 1.071 41 F CA -1.254 56.733 58.000 -0.022 0.000 1.172 41 F CB 0.187 39.170 39.000 -0.029 0.000 1.054 41 F HN 0.486 nan 8.300 nan 0.000 0.572 42 C N 0.565 119.532 119.300 -0.555 0.000 3.311 42 C HA 0.777 5.237 4.460 0.001 0.000 0.325 42 C C 0.634 175.448 174.990 -0.292 0.000 1.352 42 C CA -0.609 58.195 59.018 -0.357 0.000 1.308 42 C CB 1.186 28.664 27.740 -0.436 0.000 1.619 42 C HN 0.667 nan 8.230 nan 0.000 0.469 43 G N -0.073 108.653 108.800 -0.123 0.000 2.531 43 G HA2 0.777 4.738 3.960 0.001 0.000 0.313 43 G HA3 0.777 4.738 3.960 0.001 0.000 0.313 43 G C -0.294 174.579 174.900 -0.046 0.000 1.238 43 G CA 0.216 45.295 45.100 -0.036 0.000 0.994 43 G HN 1.324 nan 8.290 nan 0.000 0.493 44 G N -1.939 106.879 108.800 0.029 0.000 2.682 44 G HA2 0.574 4.534 3.960 0.001 0.000 0.290 44 G HA3 0.574 4.534 3.960 0.001 0.000 0.290 44 G C -1.297 173.678 174.900 0.126 0.000 1.425 44 G CA -0.401 44.736 45.100 0.061 0.000 0.807 44 G HN 0.662 nan 8.290 nan 0.000 0.482 45 T N 0.974 115.617 114.554 0.148 0.000 2.824 45 T HA 0.461 4.812 4.350 0.001 0.000 0.282 45 T C 0.223 175.035 174.700 0.186 0.000 0.993 45 T CA -0.193 62.021 62.100 0.190 0.000 0.967 45 T CB 1.258 70.231 68.868 0.174 0.000 0.960 45 T HN 0.407 nan 8.240 nan 0.000 0.441 46 I N 3.824 124.520 120.570 0.209 0.000 2.533 46 I HA 0.092 4.262 4.170 0.001 0.000 0.284 46 I C 1.014 177.241 176.117 0.183 0.000 1.109 46 I CA 0.086 61.503 61.300 0.195 0.000 1.412 46 I CB 0.609 38.729 38.000 0.200 0.000 1.396 46 I HN 0.600 nan 8.210 nan 0.000 0.543 47 L N 5.047 126.389 121.223 0.198 0.000 2.537 47 L HA 0.177 4.517 4.340 0.001 0.000 0.224 47 L C 0.728 177.718 176.870 0.201 0.000 1.065 47 L CA 0.248 55.195 54.840 0.178 0.000 0.860 47 L CB 0.045 42.219 42.059 0.191 0.000 1.086 47 L HN 0.830 nan 8.230 nan 0.000 0.482 48 S N -1.979 113.890 115.700 0.282 0.000 2.683 48 S HA 0.071 4.541 4.470 0.001 0.000 0.269 48 S C 0.284 175.102 174.600 0.362 0.000 1.165 48 S CA -0.335 58.077 58.200 0.353 0.000 0.840 48 S CB 1.010 64.421 63.200 0.351 0.000 1.169 48 S HN 0.251 nan 8.310 nan 0.000 0.490 49 E N -0.005 120.345 120.200 0.250 0.000 2.268 49 E HA -0.034 4.316 4.350 0.001 0.000 0.195 49 E C 0.531 176.896 176.600 -0.392 0.000 0.995 49 E CA 1.133 57.406 56.400 -0.210 0.000 0.836 49 E CB -0.443 28.949 29.700 -0.512 0.000 0.763 49 E HN 0.550 nan 8.360 nan 0.000 0.491 50 F N -0.604 119.318 119.950 -0.046 0.000 2.720 50 F HA 0.293 4.821 4.527 0.001 0.000 0.301 50 F C -0.085 175.452 175.800 -0.437 0.000 1.103 50 F CA -0.179 57.656 58.000 -0.276 0.000 1.291 50 F CB 0.614 39.380 39.000 -0.389 0.000 1.086 50 F HN -0.134 nan 8.300 nan 0.000 0.592 51 Y N 0.444 120.853 120.300 0.181 0.000 2.409 51 Y HA 0.560 5.111 4.550 0.001 0.000 0.343 51 Y C -0.223 175.750 175.900 0.122 0.000 0.973 51 Y CA -1.523 56.663 58.100 0.144 0.000 1.064 51 Y CB 1.520 40.061 38.460 0.136 0.000 1.207 51 Y HN -0.357 nan 8.280 nan 0.000 0.452 52 I N 4.269 125.002 120.570 0.271 0.000 2.509 52 I HA 0.287 4.457 4.170 0.001 0.000 0.293 52 I C -0.861 175.385 176.117 0.215 0.000 1.020 52 I CA -0.943 60.480 61.300 0.206 0.000 1.088 52 I CB 1.678 39.771 38.000 0.154 0.000 1.267 52 I HN 0.431 nan 8.210 nan 0.000 0.430 53 L N 5.549 126.885 121.223 0.188 0.000 2.307 53 L HA 0.692 5.032 4.340 0.001 0.000 0.282 53 L C 0.071 177.016 176.870 0.125 0.000 1.051 53 L CA 0.782 55.727 54.840 0.175 0.000 0.804 53 L CB 1.480 43.645 42.059 0.177 0.000 1.197 53 L HN 0.822 nan 8.230 nan 0.000 0.431 54 T N 2.894 117.504 114.554 0.093 0.000 2.645 54 T HA 0.805 5.156 4.350 0.001 0.000 0.300 54 T C -1.483 173.194 174.700 -0.038 0.000 1.210 54 T CA -0.055 62.055 62.100 0.016 0.000 1.034 54 T CB 1.064 69.914 68.868 -0.030 0.000 1.537 54 T HN 0.844 nan 8.240 nan 0.000 0.492 55 A N 0.497 123.237 122.820 -0.134 0.000 2.301 55 A HA 0.754 5.075 4.320 0.001 0.000 0.312 55 A C 1.392 178.786 177.584 -0.318 0.000 1.182 55 A CA 0.214 52.122 52.037 -0.214 0.000 0.826 55 A CB 0.561 19.397 19.000 -0.274 0.000 1.134 55 A HN 1.182 nan 8.150 nan 0.000 0.501 56 A N 1.235 123.825 122.820 -0.384 0.000 1.940 56 A HA -0.177 4.143 4.320 0.001 0.000 0.219 56 A C 1.800 179.061 177.584 -0.539 0.000 1.176 56 A CA 1.870 53.622 52.037 -0.475 0.000 0.631 56 A CB -1.025 17.593 19.000 -0.637 0.000 0.814 56 A HN 1.103 nan 8.150 nan 0.000 0.446 57 H N -1.843 116.783 119.070 -0.739 0.000 2.521 57 H HA -0.062 4.494 4.556 0.001 0.000 0.286 57 H C 1.751 177.106 175.328 0.044 0.000 1.034 57 H CA 1.314 57.133 56.048 -0.382 0.000 1.278 57 H CB -0.666 28.885 29.762 -0.351 0.000 1.386 57 H HN 0.424 nan 8.280 nan 0.000 0.567 58 C N 1.195 120.229 119.300 -0.443 0.000 2.448 58 C HA 0.035 4.495 4.460 0.001 0.000 0.280 58 C C 2.890 177.873 174.990 -0.013 0.000 1.398 58 C CA 0.142 59.042 59.018 -0.197 0.000 1.774 58 C CB -0.929 26.632 27.740 -0.299 0.000 1.888 58 C HN 0.529 nan 8.230 nan 0.000 0.519 59 L N -0.970 120.209 121.223 -0.072 0.000 2.465 59 L HA -0.077 4.263 4.340 0.001 0.000 0.224 59 L C 0.560 177.339 176.870 -0.153 0.000 1.145 59 L CA 0.949 55.713 54.840 -0.126 0.000 0.834 59 L CB -0.494 41.457 42.059 -0.180 0.000 0.944 59 L HN 0.406 nan 8.230 nan 0.000 0.451 60 Y N 0.872 121.170 120.300 -0.004 0.000 2.903 60 Y HA 0.392 4.942 4.550 0.001 0.000 0.387 60 Y C 1.197 177.079 175.900 -0.029 0.000 1.189 60 Y CA -1.054 57.057 58.100 0.018 0.000 1.856 60 Y CB -0.914 37.583 38.460 0.062 0.000 1.917 60 Y HN 0.007 nan 8.280 nan 0.000 0.448 61 A N 1.197 123.790 122.820 -0.378 0.000 2.608 61 A HA -0.094 4.227 4.320 0.001 0.000 0.239 61 A C 1.450 179.024 177.584 -0.017 0.000 1.018 61 A CA -0.024 51.819 52.037 -0.324 0.000 0.766 61 A CB 0.447 19.064 19.000 -0.637 0.000 0.928 61 A HN 0.496 nan 8.150 nan 0.000 0.512 62 K N 1.615 122.013 120.400 -0.003 0.000 1.965 62 K HA -0.068 4.252 4.320 0.001 0.000 0.214 62 K C 0.539 177.191 176.600 0.086 0.000 1.046 62 K CA 1.328 57.637 56.287 0.037 0.000 0.944 62 K CB -0.172 32.334 32.500 0.010 0.000 0.726 62 K HN 0.706 nan 8.250 nan 0.000 0.441 63 R N 0.511 121.057 120.500 0.076 0.000 2.494 63 R HA 0.346 4.686 4.340 0.001 0.000 0.305 63 R C -0.400 175.995 176.300 0.158 0.000 0.959 63 R CA -0.562 55.566 56.100 0.046 0.000 0.864 63 R CB 1.026 31.319 30.300 -0.011 0.000 1.159 63 R HN 0.105 nan 8.270 nan 0.000 0.446 64 F N -0.800 119.195 119.950 0.074 0.000 2.629 64 F HA 0.690 5.217 4.527 0.001 0.000 0.316 64 F C -0.607 175.256 175.800 0.105 0.000 1.081 64 F CA -1.150 56.938 58.000 0.146 0.000 0.954 64 F CB 1.571 40.766 39.000 0.326 0.000 1.337 64 F HN 0.137 nan 8.300 nan 0.000 0.474 65 K N 0.695 121.263 120.400 0.280 0.000 2.331 65 K HA 0.827 5.147 4.320 0.001 0.000 0.238 65 K C -1.735 175.016 176.600 0.251 0.000 1.058 65 K CA -1.334 55.044 56.287 0.152 0.000 0.871 65 K CB 2.634 35.181 32.500 0.077 0.000 1.292 65 K HN 0.490 nan 8.250 nan 0.000 0.470 66 V N 1.444 121.461 119.914 0.172 0.000 2.487 66 V HA 0.396 4.517 4.120 0.001 0.000 0.298 66 V C -0.535 175.632 176.094 0.121 0.000 1.028 66 V CA -0.824 61.565 62.300 0.148 0.000 0.860 66 V CB 1.450 33.364 31.823 0.152 0.000 0.991 66 V HN 0.587 nan 8.190 nan 0.000 0.427 67 R N 3.523 124.061 120.500 0.064 0.000 2.393 67 R HA 0.791 5.132 4.340 0.001 0.000 0.310 67 R C -0.889 175.450 176.300 0.064 0.000 0.968 67 R CA -0.371 55.761 56.100 0.052 0.000 0.867 67 R CB 1.822 32.112 30.300 -0.018 0.000 1.124 67 R HN 0.687 nan 8.270 nan 0.000 0.450 68 V N 0.829 120.803 119.914 0.099 0.000 2.960 68 V HA 0.796 4.917 4.120 0.001 0.000 0.315 68 V C 0.645 176.784 176.094 0.075 0.000 1.087 68 V CA 0.099 62.454 62.300 0.092 0.000 0.982 68 V CB 1.513 33.401 31.823 0.108 0.000 1.039 68 V HN 0.964 nan 8.190 nan 0.000 0.437 69 G N 1.226 110.062 108.800 0.061 0.000 2.159 69 G HA2 -0.213 3.748 3.960 0.001 0.000 0.256 69 G HA3 -0.213 3.748 3.960 0.001 0.000 0.256 69 G C -0.108 174.821 174.900 0.047 0.000 0.977 69 G CA 0.462 45.586 45.100 0.040 0.000 0.652 69 G HN 1.141 nan 8.290 nan 0.000 0.531 70 D N -0.596 119.854 120.400 0.083 0.000 2.210 70 D HA 0.642 5.283 4.640 0.001 0.000 0.249 70 D C 1.422 177.874 176.300 0.252 0.000 1.078 70 D CA -0.667 53.405 54.000 0.120 0.000 0.875 70 D CB 0.643 41.475 40.800 0.054 0.000 1.175 70 D HN 0.251 nan 8.370 nan 0.000 0.440 71 R N 1.778 122.396 120.500 0.197 0.000 2.453 71 R HA 0.151 4.491 4.340 0.001 0.000 0.233 71 R C -0.101 176.329 176.300 0.215 0.000 0.895 71 R CA -0.278 55.918 56.100 0.161 0.000 1.028 71 R CB 0.503 30.811 30.300 0.014 0.000 1.255 71 R HN 0.233 nan 8.270 nan 0.000 0.571 72 N N 0.590 119.411 118.700 0.201 0.000 2.519 72 N HA 0.011 4.751 4.740 0.001 0.000 0.286 72 N C 0.226 175.806 175.510 0.117 0.000 1.079 72 N CA -0.128 53.018 53.050 0.159 0.000 0.878 72 N CB 1.791 40.324 38.487 0.077 0.000 1.375 72 N HN -0.017 nan 8.380 nan 0.000 0.514 73 T N -0.353 114.271 114.554 0.116 0.000 3.118 73 T HA 0.057 4.407 4.350 0.001 0.000 0.260 73 T C 0.913 175.623 174.700 0.017 0.000 1.139 73 T CA 0.650 62.757 62.100 0.012 0.000 1.085 73 T CB 0.085 68.923 68.868 -0.051 0.000 0.934 73 T HN 0.347 nan 8.240 nan 0.000 0.518 74 E N 1.296 121.519 120.200 0.038 0.000 2.152 74 E HA 0.088 4.439 4.350 0.001 0.000 0.192 74 E C 0.779 177.390 176.600 0.018 0.000 0.983 74 E CA 0.853 57.269 56.400 0.027 0.000 0.818 74 E CB 0.120 29.839 29.700 0.032 0.000 0.758 74 E HN 0.741 nan 8.360 nan 0.000 0.467 75 Q N 0.033 119.844 119.800 0.018 0.000 2.501 75 Q HA 0.250 4.591 4.340 0.001 0.000 0.288 75 Q C -1.165 174.840 176.000 0.009 0.000 1.051 75 Q CA -0.837 54.973 55.803 0.012 0.000 0.788 75 Q CB 1.959 30.704 28.738 0.012 0.000 1.469 75 Q HN -0.072 nan 8.270 nan 0.000 0.416 76 E N -0.082 120.121 120.200 0.004 0.000 2.283 76 E HA 0.163 4.513 4.350 0.001 0.000 0.278 76 E C -0.427 176.175 176.600 0.003 0.000 1.027 76 E CA -0.174 56.227 56.400 0.002 0.000 0.843 76 E CB 0.936 30.634 29.700 -0.003 0.000 1.062 76 E HN 0.527 nan 8.360 nan 0.000 0.401 77 E N 2.009 122.211 120.200 0.004 0.000 2.447 77 E HA 0.187 4.538 4.350 0.001 0.000 0.204 77 E C 0.859 177.460 176.600 0.000 0.000 0.977 77 E CA 0.158 56.560 56.400 0.003 0.000 0.950 77 E CB 0.522 30.226 29.700 0.006 0.000 0.975 77 E HN 0.843 nan 8.360 nan 0.000 0.496 78 G N 0.708 109.507 108.800 -0.001 0.000 2.213 78 G HA2 -0.249 3.712 3.960 0.001 0.000 0.226 78 G HA3 -0.249 3.712 3.960 0.001 0.000 0.226 78 G C 0.969 175.868 174.900 -0.002 0.000 0.992 78 G CA -0.014 45.084 45.100 -0.004 0.000 0.632 78 G HN 0.431 nan 8.290 nan 0.000 0.511 79 G N 0.015 108.817 108.800 0.003 0.000 2.887 79 G HA2 0.445 4.405 3.960 0.001 0.000 0.211 79 G HA3 0.445 4.405 3.960 0.001 0.000 0.211 79 G C 0.475 175.384 174.900 0.015 0.000 1.152 79 G CA 0.757 45.862 45.100 0.007 0.000 0.769 79 G HN 0.537 nan 8.290 nan 0.000 0.541 80 E N 0.203 120.411 120.200 0.012 0.000 2.390 80 E HA 0.570 4.920 4.350 0.001 0.000 0.261 80 E C 0.046 176.652 176.600 0.010 0.000 1.076 80 E CA 0.307 56.717 56.400 0.016 0.000 0.905 80 E CB 1.346 31.049 29.700 0.006 0.000 0.984 80 E HN 0.241 nan 8.360 nan 0.000 0.427 81 A N 1.597 124.433 122.820 0.026 0.000 2.488 81 A HA 0.544 4.865 4.320 0.001 0.000 0.298 81 A C -1.257 176.332 177.584 0.008 0.000 1.044 81 A CA -0.743 51.291 52.037 -0.005 0.000 0.693 81 A CB 1.285 20.303 19.000 0.030 0.000 1.272 81 A HN 0.333 nan 8.150 nan 0.000 0.402 82 V N 3.590 123.444 119.914 -0.100 0.000 2.472 82 V HA 0.488 4.609 4.120 0.001 0.000 0.290 82 V C -0.389 175.565 176.094 -0.234 0.000 1.037 82 V CA -0.414 61.844 62.300 -0.069 0.000 0.908 82 V CB 1.442 33.233 31.823 -0.052 0.000 0.985 82 V HN 0.893 nan 8.190 nan 0.000 0.454 83 H N 2.713 121.778 119.070 -0.009 0.000 2.600 83 H HA 0.437 4.993 4.556 0.001 0.000 0.357 83 H C -0.636 174.681 175.328 -0.017 0.000 1.106 83 H CA -0.632 55.405 56.048 -0.018 0.000 1.193 83 H CB 2.279 32.028 29.762 -0.021 0.000 1.594 83 H HN 0.669 nan 8.280 nan 0.000 0.526 84 E N 1.700 121.934 120.200 0.057 0.000 2.349 84 E HA 0.215 4.566 4.350 0.001 0.000 0.265 84 E C -0.294 176.304 176.600 -0.003 0.000 1.064 84 E CA -0.668 55.732 56.400 -0.001 0.000 0.886 84 E CB 1.895 31.578 29.700 -0.028 0.000 1.036 84 E HN 0.162 nan 8.360 nan 0.000 0.413 85 V N 2.578 122.439 119.914 -0.089 0.000 2.432 85 V HA 0.003 4.124 4.120 0.001 0.000 0.275 85 V C 1.222 177.260 176.094 -0.093 0.000 1.043 85 V CA 0.123 62.362 62.300 -0.101 0.000 0.925 85 V CB 1.219 32.901 31.823 -0.235 0.000 0.985 85 V HN 0.810 nan 8.190 nan 0.000 0.466 86 E N 3.870 124.037 120.200 -0.056 0.000 2.075 86 E HA 0.069 4.419 4.350 0.001 0.000 0.190 86 E C -0.094 176.475 176.600 -0.052 0.000 0.969 86 E CA 0.696 57.063 56.400 -0.054 0.000 0.815 86 E CB 0.742 30.412 29.700 -0.051 0.000 0.776 86 E HN 0.523 nan 8.360 nan 0.000 0.457 87 V N 1.762 121.654 119.914 -0.037 0.000 2.638 87 V HA 0.304 4.424 4.120 0.001 0.000 0.306 87 V C -0.595 175.516 176.094 0.028 0.000 1.052 87 V CA -0.903 61.391 62.300 -0.009 0.000 0.885 87 V CB 1.913 33.737 31.823 0.001 0.000 0.999 87 V HN -0.042 nan 8.190 nan 0.000 0.424 88 V N 5.846 125.783 119.914 0.038 0.000 2.370 88 V HA 0.503 4.624 4.120 0.001 0.000 0.279 88 V C -0.199 175.953 176.094 0.098 0.000 1.029 88 V CA -0.282 62.075 62.300 0.094 0.000 0.870 88 V CB 1.542 33.428 31.823 0.104 0.000 0.984 88 V HN 0.706 nan 8.190 nan 0.000 0.451 89 I N 5.329 125.981 120.570 0.136 0.000 2.428 89 I HA 0.414 4.585 4.170 0.001 0.000 0.279 89 I C 0.053 176.345 176.117 0.292 0.000 1.040 89 I CA -0.294 61.091 61.300 0.142 0.000 1.171 89 I CB 0.954 38.972 38.000 0.029 0.000 1.312 89 I HN 0.519 nan 8.210 nan 0.000 0.470 90 K N 5.056 125.612 120.400 0.259 0.000 2.156 90 K HA 0.268 4.588 4.320 0.001 0.000 0.271 90 K C -0.047 176.774 176.600 0.368 0.000 0.995 90 K CA -0.656 55.794 56.287 0.270 0.000 0.890 90 K CB 0.957 33.541 32.500 0.139 0.000 1.073 90 K HN 0.458 nan 8.250 nan 0.000 0.454 91 H N 3.482 122.666 119.070 0.189 0.000 3.004 91 H HA -0.044 4.513 4.556 0.001 0.000 0.316 91 H C 0.501 175.897 175.328 0.114 0.000 1.014 91 H CA 0.676 56.761 56.048 0.060 0.000 1.454 91 H CB 0.841 30.357 29.762 -0.409 0.000 1.472 91 H HN 0.720 nan 8.280 nan 0.000 0.571 92 N N 4.125 122.918 118.700 0.155 0.000 2.520 92 N HA -0.109 4.632 4.740 0.001 0.000 0.185 92 N C 0.990 176.580 175.510 0.135 0.000 1.068 92 N CA 0.777 53.913 53.050 0.143 0.000 0.911 92 N CB -0.043 38.483 38.487 0.065 0.000 0.961 92 N HN 0.517 nan 8.380 nan 0.000 0.446 93 R N -1.165 119.457 120.500 0.202 0.000 2.334 93 R HA 0.163 4.504 4.340 0.001 0.000 0.216 93 R C -0.324 175.950 176.300 -0.044 0.000 0.905 93 R CA -0.474 55.522 56.100 -0.173 0.000 1.064 93 R CB -0.109 29.600 30.300 -0.985 0.000 1.046 93 R HN 0.192 nan 8.270 nan 0.000 0.508 94 F N 1.649 121.624 119.950 0.043 0.000 2.529 94 F HA 0.076 4.604 4.527 0.001 0.000 0.365 94 F C 0.195 176.010 175.800 0.025 0.000 1.102 94 F CA 0.688 58.727 58.000 0.067 0.000 1.271 94 F CB 0.940 39.980 39.000 0.066 0.000 1.120 94 F HN -0.275 nan 8.300 nan 0.000 0.579 95 T N 5.398 119.242 114.554 -1.184 0.000 2.956 95 T HA 0.242 4.593 4.350 0.001 0.000 0.312 95 T C 0.298 174.238 174.700 -1.265 0.000 1.151 95 T CA -0.583 60.921 62.100 -0.992 0.000 1.024 95 T CB 1.274 69.900 68.868 -0.405 0.000 1.140 95 T HN 0.785 nan 8.240 nan 0.000 0.473 96 K N 2.413 122.274 120.400 -0.899 0.000 2.504 96 K HA 0.060 4.380 4.320 0.001 0.000 0.195 96 K C 0.983 177.431 176.600 -0.253 0.000 1.036 96 K CA 0.679 56.616 56.287 -0.584 0.000 0.984 96 K CB 0.230 32.522 32.500 -0.347 0.000 0.788 96 K HN 0.446 nan 8.250 nan 0.000 0.488 97 E N 1.353 121.390 120.200 -0.272 0.000 2.106 97 E HA -0.111 4.239 4.350 0.001 0.000 0.192 97 E C 1.775 178.284 176.600 -0.152 0.000 0.984 97 E CA 1.956 58.255 56.400 -0.167 0.000 0.806 97 E CB 0.051 29.670 29.700 -0.135 0.000 0.750 97 E HN 0.675 nan 8.360 nan 0.000 0.458 98 T N -4.643 109.808 114.554 -0.171 0.000 2.958 98 T HA 0.036 4.387 4.350 0.001 0.000 0.256 98 T C 0.550 175.202 174.700 -0.079 0.000 0.983 98 T CA -0.239 61.789 62.100 -0.120 0.000 0.924 98 T CB -0.088 68.747 68.868 -0.056 0.000 1.136 98 T HN -0.008 nan 8.240 nan 0.000 0.506 99 Y N 1.391 121.473 120.300 -0.364 0.000 4.538 99 Y HA -0.167 4.384 4.550 0.001 0.000 0.225 99 Y C 0.395 176.329 175.900 0.057 0.000 1.074 99 Y CA 0.420 58.413 58.100 -0.178 0.000 1.942 99 Y CB -2.129 36.116 38.460 -0.358 0.000 1.618 99 Y HN 0.403 nan 8.280 nan 0.000 0.642 100 D N -0.521 119.925 120.400 0.077 0.000 2.362 100 D HA 0.251 4.891 4.640 0.001 0.000 0.242 100 D C 0.528 176.974 176.300 0.244 0.000 1.132 100 D CA 0.347 54.396 54.000 0.081 0.000 0.907 100 D CB 0.108 40.923 40.800 0.026 0.000 1.195 100 D HN 0.059 nan 8.370 nan 0.000 0.429 101 F N -0.217 119.782 119.950 0.083 0.000 3.080 101 F HA -0.232 4.295 4.527 0.001 0.000 0.292 101 F C 0.452 176.180 175.800 -0.121 0.000 0.891 101 F CA 0.235 58.139 58.000 -0.160 0.000 1.086 101 F CB -1.520 37.248 39.000 -0.387 0.000 1.095 101 F HN 0.292 nan 8.300 nan 0.000 0.633 102 D N 2.186 122.657 120.400 0.118 0.000 2.508 102 D HA 0.472 5.112 4.640 0.001 0.000 0.224 102 D C -0.010 176.175 176.300 -0.192 0.000 1.171 102 D CA 0.435 54.455 54.000 0.033 0.000 1.006 102 D CB 0.028 40.966 40.800 0.230 0.000 1.073 102 D HN 0.459 nan 8.370 nan 0.000 0.513 103 I N 0.919 121.298 120.570 -0.317 0.000 2.775 103 I HA 0.639 4.810 4.170 0.001 0.000 0.295 103 I C -1.935 174.068 176.117 -0.190 0.000 1.287 103 I CA -0.539 60.559 61.300 -0.336 0.000 1.029 103 I CB 1.692 39.272 38.000 -0.700 0.000 1.282 103 I HN 0.255 nan 8.210 nan 0.000 0.426 104 A N 5.906 128.736 122.820 0.017 0.000 2.572 104 A HA 0.835 5.156 4.320 0.001 0.000 0.295 104 A C -1.996 175.775 177.584 0.311 0.000 1.072 104 A CA -0.523 51.654 52.037 0.234 0.000 0.691 104 A CB 2.040 21.110 19.000 0.116 0.000 1.291 104 A HN 0.428 nan 8.150 nan 0.000 0.404 105 V N 1.678 121.814 119.914 0.370 0.000 2.604 105 V HA 0.525 4.645 4.120 0.001 0.000 0.305 105 V C -0.644 175.602 176.094 0.252 0.000 1.043 105 V CA -0.376 62.093 62.300 0.282 0.000 0.888 105 V CB 1.543 33.488 31.823 0.204 0.000 0.995 105 V HN 0.726 nan 8.190 nan 0.000 0.429 106 L N 4.722 126.101 121.223 0.261 0.000 2.313 106 L HA 0.647 4.988 4.340 0.001 0.000 0.283 106 L C 0.060 177.031 176.870 0.168 0.000 1.013 106 L CA -0.516 54.448 54.840 0.208 0.000 0.816 106 L CB 1.582 43.766 42.059 0.207 0.000 1.236 106 L HN 0.562 nan 8.230 nan 0.000 0.419 107 R N 3.482 124.013 120.500 0.051 0.000 2.312 107 R HA 0.603 4.944 4.340 0.001 0.000 0.311 107 R C -0.955 175.278 176.300 -0.112 0.000 1.004 107 R CA -0.564 55.397 56.100 -0.232 0.000 0.902 107 R CB 0.929 31.068 30.300 -0.267 0.000 1.073 107 R HN 0.607 nan 8.270 nan 0.000 0.457 108 L N 4.077 125.252 121.223 -0.079 0.000 2.399 108 L HA 0.251 4.592 4.340 0.001 0.000 0.266 108 L C 1.433 178.371 176.870 0.113 0.000 1.114 108 L CA -0.355 54.504 54.840 0.032 0.000 0.804 108 L CB 1.262 43.322 42.059 0.003 0.000 1.146 108 L HN 0.707 nan 8.230 nan 0.000 0.451 109 K N 0.392 120.850 120.400 0.097 0.000 2.155 109 K HA -0.048 4.273 4.320 0.001 0.000 0.203 109 K C 0.485 177.204 176.600 0.199 0.000 1.052 109 K CA 1.050 57.396 56.287 0.098 0.000 0.948 109 K CB 0.231 32.757 32.500 0.043 0.000 0.728 109 K HN 0.811 nan 8.250 nan 0.000 0.448 110 T N -0.757 113.924 114.554 0.212 0.000 2.893 110 T HA 0.473 4.823 4.350 0.001 0.000 0.291 110 T C -2.941 171.724 174.700 -0.058 0.000 1.028 110 T CA -2.413 59.785 62.100 0.164 0.000 0.995 110 T CB 2.016 70.945 68.868 0.101 0.000 1.051 110 T HN -0.143 nan 8.240 nan 0.000 0.470 111 P HA 0.346 nan 4.420 nan 0.000 0.275 111 P C -0.272 176.751 177.300 -0.460 0.000 1.227 111 P CA -0.527 62.034 63.100 -0.899 0.000 0.781 111 P CB 0.584 31.689 31.700 -0.991 0.000 0.906 112 I N 1.950 122.142 120.570 -0.630 0.000 2.556 112 I HA 0.036 4.206 4.170 0.001 0.000 0.284 112 I C 0.964 176.760 176.117 -0.535 0.000 1.114 112 I CA 0.489 61.486 61.300 -0.505 0.000 1.418 112 I CB 0.106 37.853 38.000 -0.422 0.000 1.394 112 I HN 0.211 nan 8.210 nan 0.000 0.552 113 T N 7.102 121.504 114.554 -0.253 0.000 2.729 113 T HA 0.317 4.668 4.350 0.001 0.000 0.296 113 T C -0.151 174.481 174.700 -0.114 0.000 0.928 113 T CA -0.295 61.659 62.100 -0.243 0.000 1.045 113 T CB -0.157 68.660 68.868 -0.085 0.000 0.902 113 T HN 0.072 nan 8.240 nan 0.000 0.500 114 F N 4.352 124.289 119.950 -0.021 0.000 2.418 114 F HA 0.625 5.152 4.527 0.001 0.000 0.341 114 F C 1.193 176.987 175.800 -0.010 0.000 1.120 114 F CA -1.069 56.924 58.000 -0.012 0.000 1.232 114 F CB 0.501 39.499 39.000 -0.004 0.000 1.175 114 F HN 0.598 nan 8.300 nan 0.000 0.569 115 R N 0.880 121.496 120.500 0.192 0.000 2.855 115 R HA 0.407 4.747 4.340 0.001 0.000 0.274 115 R C -1.350 174.973 176.300 0.038 0.000 0.997 115 R CA -1.140 55.012 56.100 0.086 0.000 0.856 115 R CB 0.970 31.305 30.300 0.059 0.000 1.378 115 R HN 0.526 nan 8.270 nan 0.000 0.462 116 M N 2.335 121.941 119.600 0.009 0.000 2.284 116 M HA 0.042 4.523 4.480 0.001 0.000 0.351 116 M C -0.271 176.006 176.300 -0.039 0.000 1.443 116 M CA 1.279 56.564 55.300 -0.025 0.000 1.031 116 M CB -0.046 32.539 32.600 -0.024 0.000 1.893 116 M HN 0.793 nan 8.290 nan 0.000 0.456 117 N N 1.605 120.251 118.700 -0.089 0.000 2.965 117 N HA -0.143 4.598 4.740 0.001 0.000 0.232 117 N C -1.368 174.087 175.510 -0.091 0.000 0.913 117 N CA 0.805 53.783 53.050 -0.120 0.000 0.981 117 N CB -1.120 37.321 38.487 -0.077 0.000 1.077 117 N HN 0.473 nan 8.380 nan 0.000 0.589 118 V N 0.209 120.101 119.914 -0.036 0.000 2.462 118 V HA 0.846 4.967 4.120 0.001 0.000 0.288 118 V C -0.125 175.994 176.094 0.041 0.000 1.020 118 V CA -0.219 62.107 62.300 0.044 0.000 0.857 118 V CB 1.663 33.573 31.823 0.144 0.000 1.013 118 V HN 0.379 nan 8.190 nan 0.000 0.431 119 A N 6.750 129.518 122.820 -0.087 0.000 2.605 119 A HA 0.985 5.306 4.320 0.001 0.000 0.294 119 A C -3.280 174.198 177.584 -0.176 0.000 1.062 119 A CA -1.315 50.516 52.037 -0.344 0.000 0.682 119 A CB 2.385 21.261 19.000 -0.207 0.000 1.278 119 A HN 0.470 nan 8.150 nan 0.000 0.410 120 P HA 0.496 nan 4.420 nan 0.000 0.277 120 P C -0.167 177.174 177.300 0.069 0.000 1.240 120 P CA 0.059 63.119 63.100 -0.067 0.000 0.798 120 P CB 1.384 32.998 31.700 -0.143 0.000 0.979 121 A N 1.876 124.711 122.820 0.025 0.000 2.302 121 A HA 0.402 4.723 4.320 0.001 0.000 0.285 121 A C 0.087 177.558 177.584 -0.188 0.000 1.105 121 A CA -0.431 51.432 52.037 -0.290 0.000 0.816 121 A CB 0.004 18.698 19.000 -0.510 0.000 1.067 121 A HN 0.624 nan 8.150 nan 0.000 0.489 122 C N 1.506 120.629 119.300 -0.295 0.000 2.527 122 C HA 0.436 4.897 4.460 0.001 0.000 0.396 122 C C 0.948 175.980 174.990 0.070 0.000 1.289 122 C CA -0.329 58.580 59.018 -0.181 0.000 2.047 122 C CB -1.090 26.318 27.740 -0.553 0.000 2.568 122 C HN 0.724 nan 8.230 nan 0.000 0.573 123 L N 1.805 123.115 121.223 0.145 0.000 2.567 123 L HA 0.404 4.745 4.340 0.001 0.000 0.238 123 L C 0.578 177.634 176.870 0.310 0.000 1.168 123 L CA -0.307 54.660 54.840 0.212 0.000 0.817 123 L CB 0.355 42.503 42.059 0.148 0.000 1.409 123 L HN 0.651 nan 8.230 nan 0.000 0.502 124 E N -0.337 119.932 120.200 0.114 0.000 2.202 124 E HA 0.222 4.573 4.350 0.001 0.000 0.272 124 E C 0.195 176.848 176.600 0.088 0.000 0.951 124 E CA -0.603 55.847 56.400 0.083 0.000 0.813 124 E CB 2.362 32.084 29.700 0.038 0.000 1.151 124 E HN 0.366 nan 8.360 nan 0.000 0.398 125 R N 1.896 122.427 120.500 0.052 0.000 2.088 125 R HA -0.189 4.151 4.340 0.001 0.000 0.232 125 R C 0.932 177.224 176.300 -0.013 0.000 1.136 125 R CA 2.068 58.179 56.100 0.017 0.000 0.926 125 R CB -0.045 30.261 30.300 0.011 0.000 0.837 125 R HN 0.535 nan 8.270 nan 0.000 0.429 126 D N -0.574 119.828 120.400 0.003 0.000 2.117 126 D HA -0.197 4.443 4.640 0.001 0.000 0.197 126 D C 1.447 177.729 176.300 -0.030 0.000 0.987 126 D CA 1.148 55.135 54.000 -0.021 0.000 0.829 126 D CB -0.487 40.312 40.800 -0.002 0.000 0.961 126 D HN 0.402 nan 8.370 nan 0.000 0.460 127 W N 1.869 123.065 121.300 -0.174 0.000 2.381 127 W HA -0.067 4.593 4.660 0.001 0.000 0.301 127 W C 2.351 178.690 176.519 -0.299 0.000 1.205 127 W CA 2.137 59.338 57.345 -0.240 0.000 1.285 127 W CB -0.358 28.942 29.460 -0.267 0.000 1.133 127 W HN -0.041 nan 8.180 nan 0.000 0.521 128 A N 0.434 123.114 122.820 -0.234 0.000 1.883 128 A HA -0.250 4.071 4.320 0.001 0.000 0.217 128 A C 1.837 179.133 177.584 -0.479 0.000 1.186 128 A CA 2.039 53.806 52.037 -0.450 0.000 0.624 128 A CB -0.877 18.015 19.000 -0.180 0.000 0.822 128 A HN 0.498 nan 8.150 nan 0.000 0.444 129 E N 0.328 120.330 120.200 -0.329 0.000 2.152 129 E HA -0.093 4.258 4.350 0.001 0.000 0.192 129 E C 1.585 177.967 176.600 -0.364 0.000 0.983 129 E CA 1.124 57.332 56.400 -0.320 0.000 0.818 129 E CB -0.200 29.371 29.700 -0.214 0.000 0.758 129 E HN 0.709 nan 8.360 nan 0.000 0.467 130 S N 0.478 115.956 115.700 -0.371 0.000 2.859 130 S HA 0.096 4.566 4.470 0.001 0.000 0.245 130 S C 1.073 175.395 174.600 -0.463 0.000 1.008 130 S CA -0.121 57.871 58.200 -0.347 0.000 1.089 130 S CB -0.494 62.554 63.200 -0.253 0.000 0.798 130 S HN 0.234 nan 8.310 nan 0.000 0.477 131 M N -0.076 119.125 119.600 -0.664 0.000 2.785 131 M HA -0.252 4.229 4.480 0.001 0.000 0.151 131 M C 1.281 176.970 176.300 -1.018 0.000 0.687 131 M CA 1.747 56.420 55.300 -1.044 0.000 0.550 131 M CB -2.616 29.507 32.600 -0.795 0.000 2.023 131 M HN 0.784 nan 8.290 nan 0.000 0.337 132 T N -3.280 110.896 114.554 -0.630 0.000 3.069 132 T HA 0.207 4.557 4.350 0.001 0.000 0.252 132 T C 0.660 175.186 174.700 -0.291 0.000 1.053 132 T CA -0.146 61.699 62.100 -0.425 0.000 0.964 132 T CB 0.327 69.007 68.868 -0.315 0.000 1.005 132 T HN 0.500 nan 8.240 nan 0.000 0.532 133 Q N 1.061 120.697 119.800 -0.274 0.000 2.471 133 Q HA 0.272 4.613 4.340 0.001 0.000 0.223 133 Q C 1.295 177.330 176.000 0.058 0.000 1.045 133 Q CA -0.327 55.436 55.803 -0.067 0.000 0.956 133 Q CB 1.087 29.833 28.738 0.013 0.000 1.249 133 Q HN 0.244 nan 8.270 nan 0.000 0.549 134 K N -0.043 120.408 120.400 0.085 0.000 2.057 134 K HA -0.093 4.228 4.320 0.001 0.000 0.206 134 K C 0.575 177.284 176.600 0.182 0.000 1.050 134 K CA 1.530 57.880 56.287 0.106 0.000 0.935 134 K CB 0.231 32.765 32.500 0.056 0.000 0.715 134 K HN 0.752 nan 8.250 nan 0.000 0.439 135 T N -3.043 111.611 114.554 0.167 0.000 2.883 135 T HA 0.685 5.036 4.350 0.001 0.000 0.296 135 T C -0.101 174.592 174.700 -0.012 0.000 1.117 135 T CA -0.757 61.374 62.100 0.052 0.000 1.006 135 T CB 2.066 70.943 68.868 0.015 0.000 1.191 135 T HN 0.161 nan 8.240 nan 0.000 0.508 136 G N -0.112 108.549 108.800 -0.231 0.000 3.105 136 G HA2 0.761 4.722 3.960 0.001 0.000 0.277 136 G HA3 0.761 4.722 3.960 0.001 0.000 0.277 136 G C -1.474 173.232 174.900 -0.323 0.000 1.375 136 G CA -1.167 43.728 45.100 -0.342 0.000 0.962 136 G HN 0.909 nan 8.290 nan 0.000 0.541 137 I N 0.219 120.554 120.570 -0.391 0.000 2.466 137 I HA 0.444 4.615 4.170 0.001 0.000 0.289 137 I C -0.648 175.356 176.117 -0.189 0.000 1.026 137 I CA -0.993 60.203 61.300 -0.173 0.000 1.078 137 I CB 2.077 40.086 38.000 0.015 0.000 1.249 137 I HN 0.288 nan 8.210 nan 0.000 0.429 138 V N 5.925 125.810 119.914 -0.048 0.000 2.667 138 V HA 0.815 4.935 4.120 0.001 0.000 0.308 138 V C -0.310 175.827 176.094 0.072 0.000 1.048 138 V CA 0.023 62.371 62.300 0.081 0.000 0.928 138 V CB 2.136 34.099 31.823 0.234 0.000 1.004 138 V HN 0.904 nan 8.190 nan 0.000 0.444 139 S N 3.671 119.425 115.700 0.091 0.000 2.579 139 S HA 1.028 5.499 4.470 0.001 0.000 0.272 139 S C -0.420 174.194 174.600 0.023 0.000 1.141 139 S CA -0.126 58.090 58.200 0.027 0.000 0.843 139 S CB 1.751 64.960 63.200 0.016 0.000 1.122 139 S HN 2.022 nan 8.310 nan 0.000 0.468 140 G N -0.171 108.590 108.800 -0.065 0.000 2.313 140 G HA2 0.442 4.402 3.960 0.001 0.000 0.296 140 G HA3 0.442 4.402 3.960 0.001 0.000 0.296 140 G C -1.266 173.547 174.900 -0.146 0.000 1.356 140 G CA -0.838 44.245 45.100 -0.029 0.000 0.833 140 G HN 0.559 nan 8.290 nan 0.000 0.552 141 F N 1.624 121.571 119.950 -0.006 0.000 2.639 141 F HA 0.401 4.928 4.527 0.001 0.000 0.300 141 F C 1.823 177.624 175.800 0.001 0.000 1.109 141 F CA 0.202 58.199 58.000 -0.006 0.000 1.335 141 F CB 0.615 39.609 39.000 -0.009 0.000 1.014 141 F HN 0.637 nan 8.300 nan 0.000 0.537 142 G N 0.335 109.214 108.800 0.133 0.000 2.683 142 G HA2 0.238 4.199 3.960 0.001 0.000 0.260 142 G HA3 0.238 4.199 3.960 0.001 0.000 0.260 142 G C 0.019 174.957 174.900 0.063 0.000 1.238 142 G CA -0.727 44.430 45.100 0.095 0.000 0.934 142 G HN 0.173 nan 8.290 nan 0.000 0.534 143 R N -1.281 119.253 120.500 0.056 0.000 2.698 143 R HA 0.192 4.533 4.340 0.001 0.000 0.266 143 R C 1.633 177.924 176.300 -0.015 0.000 1.026 143 R CA 0.919 57.043 56.100 0.040 0.000 1.102 143 R CB 0.389 30.723 30.300 0.056 0.000 0.978 143 R HN 0.652 nan 8.270 nan 0.000 0.436 144 T N -2.049 112.466 114.554 -0.064 0.000 3.069 144 T HA 0.154 4.504 4.350 0.001 0.000 0.252 144 T C -0.004 174.367 174.700 -0.549 0.000 1.053 144 T CA -0.033 61.918 62.100 -0.248 0.000 0.964 144 T CB -0.006 68.705 68.868 -0.261 0.000 1.005 144 T HN 0.614 nan 8.240 nan 0.000 0.532 145 H N -0.625 118.457 119.070 0.021 0.000 2.980 145 H HA 0.464 5.021 4.556 0.001 0.000 0.367 145 H C 0.808 176.147 175.328 0.019 0.000 1.206 145 H CA -0.822 55.236 56.048 0.017 0.000 1.126 145 H CB 1.919 31.690 29.762 0.015 0.000 1.838 145 H HN 0.005 nan 8.280 nan 0.000 0.552 146 E N 0.752 121.035 120.200 0.138 0.000 2.118 146 E HA -0.160 4.191 4.350 0.001 0.000 0.195 146 E C 0.209 176.855 176.600 0.077 0.000 0.992 146 E CA 1.364 57.811 56.400 0.079 0.000 0.804 146 E CB 0.349 30.084 29.700 0.058 0.000 0.741 146 E HN 0.219 nan 8.360 nan 0.000 0.458 150 R N 0.053 120.601 120.500 0.080 0.000 2.553 150 R HA 0.437 4.777 4.340 0.001 0.000 0.263 150 R C 0.175 176.523 176.300 0.079 0.000 1.066 150 R CA -0.712 55.431 56.100 0.073 0.000 1.135 150 R CB 0.555 30.893 30.300 0.065 0.000 1.148 150 R HN 0.584 nan 8.270 nan 0.000 0.558 151 Q N 0.396 120.246 119.800 0.083 0.000 2.428 151 Q HA 0.004 4.345 4.340 0.001 0.000 0.276 151 Q C 0.083 176.147 176.000 0.107 0.000 1.059 151 Q CA 0.389 56.252 55.803 0.099 0.000 0.923 151 Q CB 0.406 29.206 28.738 0.103 0.000 1.283 151 Q HN 0.425 nan 8.270 nan 0.000 0.447 152 S N 0.128 115.907 115.700 0.131 0.000 2.565 152 S HA 0.124 4.595 4.470 0.001 0.000 0.276 152 S C 1.051 175.784 174.600 0.221 0.000 1.326 152 S CA -0.021 58.257 58.200 0.130 0.000 1.045 152 S CB 0.467 63.712 63.200 0.076 0.000 0.918 152 S HN 0.648 nan 8.310 nan 0.000 0.505 153 T N 2.351 117.006 114.554 0.168 0.000 3.100 153 T HA 0.267 4.618 4.350 0.001 0.000 0.253 153 T C 0.533 175.391 174.700 0.263 0.000 1.118 153 T CA 0.031 62.250 62.100 0.198 0.000 1.058 153 T CB 0.006 68.939 68.868 0.108 0.000 0.953 153 T HN 0.379 nan 8.240 nan 0.000 0.515 154 R N 1.046 121.638 120.500 0.154 0.000 2.562 154 R HA 0.517 4.857 4.340 0.001 0.000 0.298 154 R C -0.901 175.216 176.300 -0.304 0.000 0.961 154 R CA -1.188 54.919 56.100 0.011 0.000 0.881 154 R CB 1.705 31.990 30.300 -0.026 0.000 1.159 154 R HN 0.233 nan 8.270 nan 0.000 0.450 155 L N 2.829 123.675 121.223 -0.627 0.000 2.410 155 L HA 0.190 4.531 4.340 0.001 0.000 0.273 155 L C -0.299 176.302 176.870 -0.449 0.000 1.144 155 L CA 0.881 55.130 54.840 -0.986 0.000 0.863 155 L CB 0.195 41.724 42.059 -0.883 0.000 1.140 155 L HN 0.428 nan 8.230 nan 0.000 0.463 156 K N 5.326 125.507 120.400 -0.365 0.000 2.340 156 K HA 0.770 5.091 4.320 0.001 0.000 0.244 156 K C -0.941 175.570 176.600 -0.148 0.000 0.973 156 K CA -0.889 55.279 56.287 -0.199 0.000 0.828 156 K CB 2.108 34.522 32.500 -0.144 0.000 1.226 156 K HN 0.676 nan 8.250 nan 0.000 0.437 157 M N 0.263 119.806 119.600 -0.096 0.000 2.593 157 M HA 0.674 5.155 4.480 0.001 0.000 0.290 157 M C -1.712 174.571 176.300 -0.029 0.000 1.244 157 M CA -1.054 54.215 55.300 -0.052 0.000 0.857 157 M CB 1.705 34.276 32.600 -0.048 0.000 1.738 157 M HN 0.430 nan 8.290 nan 0.000 0.461 158 L N 0.591 121.810 121.223 -0.007 0.000 2.505 158 L HA 0.550 4.890 4.340 0.001 0.000 0.266 158 L C -1.230 175.641 176.870 0.003 0.000 0.954 158 L CA -0.142 54.699 54.840 0.002 0.000 0.852 158 L CB 2.333 44.399 42.059 0.012 0.000 1.282 158 L HN 0.972 nan 8.230 nan 0.000 0.403 159 E N 3.672 123.874 120.200 0.004 0.000 2.290 159 E HA 0.512 4.862 4.350 0.001 0.000 0.277 159 E C -1.177 175.422 176.600 -0.001 0.000 1.035 159 E CA -0.445 55.953 56.400 -0.004 0.000 0.873 159 E CB 0.902 30.608 29.700 0.010 0.000 1.029 159 E HN 0.548 nan 8.360 nan 0.000 0.419 160 V N 2.374 122.272 119.914 -0.027 0.000 2.531 160 V HA 0.527 4.648 4.120 0.001 0.000 0.301 160 V C -2.650 173.418 176.094 -0.044 0.000 1.034 160 V CA -2.825 59.474 62.300 -0.002 0.000 0.865 160 V CB 1.280 33.126 31.823 0.040 0.000 0.995 160 V HN 0.589 nan 8.190 nan 0.000 0.424 161 P HA 0.231 nan 4.420 nan 0.000 0.268 161 P C -0.844 176.447 177.300 -0.015 0.000 1.204 161 P CA 0.209 63.317 63.100 0.013 0.000 0.768 161 P CB 0.085 31.814 31.700 0.048 0.000 0.842 162 Y N 1.082 121.390 120.300 0.014 0.000 2.597 162 Y HA 0.122 4.672 4.550 0.001 0.000 0.336 162 Y C 0.914 176.768 175.900 -0.076 0.000 1.216 162 Y CA 0.617 58.706 58.100 -0.020 0.000 1.463 162 Y CB 0.204 38.619 38.460 -0.075 0.000 1.303 162 Y HN 0.078 nan 8.280 nan 0.000 0.576 163 V N 3.513 123.453 119.914 0.044 0.000 2.513 163 V HA 0.103 4.224 4.120 0.001 0.000 0.299 163 V C -0.281 175.761 176.094 -0.086 0.000 1.035 163 V CA -1.365 60.846 62.300 -0.150 0.000 0.889 163 V CB 1.687 33.187 31.823 -0.538 0.000 0.988 163 V HN 0.737 nan 8.190 nan 0.000 0.440 164 D N 2.580 122.928 120.400 -0.086 0.000 2.571 164 D HA -0.053 4.588 4.640 0.001 0.000 0.231 164 D C 1.318 177.586 176.300 -0.054 0.000 1.133 164 D CA 0.441 54.405 54.000 -0.060 0.000 0.862 164 D CB 0.676 41.449 40.800 -0.044 0.000 1.179 164 D HN 0.528 nan 8.370 nan 0.000 0.474 165 R N 3.171 123.650 120.500 -0.035 0.000 2.096 165 R HA -0.189 4.152 4.340 0.001 0.000 0.235 165 R C 1.910 178.208 176.300 -0.003 0.000 1.127 165 R CA 1.607 57.699 56.100 -0.013 0.000 0.968 165 R CB -0.178 30.114 30.300 -0.014 0.000 0.861 165 R HN 0.647 nan 8.270 nan 0.000 0.440 166 N N -0.507 118.189 118.700 -0.007 0.000 2.058 166 N HA -0.134 4.607 4.740 0.001 0.000 0.191 166 N C 1.282 176.802 175.510 0.018 0.000 1.037 166 N CA 1.787 54.841 53.050 0.006 0.000 0.848 166 N CB -0.036 38.452 38.487 0.001 0.000 1.021 166 N HN 0.156 nan 8.380 nan 0.000 0.422 167 S N 0.354 116.059 115.700 0.009 0.000 2.399 167 S HA -0.136 4.334 4.470 0.001 0.000 0.231 167 S C 2.231 176.866 174.600 0.059 0.000 1.022 167 S CA 0.927 59.148 58.200 0.035 0.000 0.983 167 S CB -0.608 62.602 63.200 0.015 0.000 0.803 167 S HN 0.585 nan 8.310 nan 0.000 0.480 168 C N 2.425 121.723 119.300 -0.004 0.000 2.413 168 C HA -0.079 4.381 4.460 0.001 0.000 0.277 168 C C 2.455 177.498 174.990 0.088 0.000 1.228 168 C CA 1.069 60.097 59.018 0.016 0.000 1.731 168 C CB -1.093 26.636 27.740 -0.018 0.000 2.042 168 C HN 0.533 nan 8.230 nan 0.000 0.468 169 K N 0.281 120.721 120.400 0.068 0.000 2.097 169 K HA -0.054 4.266 4.320 0.001 0.000 0.206 169 K C 1.907 178.555 176.600 0.079 0.000 1.049 169 K CA 1.412 57.747 56.287 0.079 0.000 0.933 169 K CB -0.296 32.239 32.500 0.058 0.000 0.717 169 K HN 0.559 nan 8.250 nan 0.000 0.442 170 L N 1.033 122.298 121.223 0.070 0.000 2.291 170 L HA -0.114 4.227 4.340 0.001 0.000 0.214 170 L C 2.440 179.353 176.870 0.071 0.000 1.120 170 L CA 0.984 55.859 54.840 0.060 0.000 0.799 170 L CB -0.420 41.670 42.059 0.052 0.000 0.925 170 L HN 0.252 nan 8.230 nan 0.000 0.446 171 S N -2.313 113.456 115.700 0.116 0.000 2.470 171 S HA -0.021 4.450 4.470 0.001 0.000 0.225 171 S C 1.108 175.762 174.600 0.089 0.000 1.006 171 S CA -0.091 58.179 58.200 0.117 0.000 0.934 171 S CB 0.027 63.370 63.200 0.238 0.000 0.778 171 S HN 0.231 nan 8.310 nan 0.000 0.517 172 S N 0.640 116.408 115.700 0.113 0.000 2.525 172 S HA 0.475 4.946 4.470 0.001 0.000 0.278 172 S C 0.718 175.348 174.600 0.050 0.000 1.234 172 S CA -0.668 57.621 58.200 0.148 0.000 1.058 172 S CB 1.214 64.564 63.200 0.250 0.000 0.983 172 S HN 0.354 nan 8.310 nan 0.000 0.495 173 S N 3.455 119.119 115.700 -0.059 0.000 2.562 173 S HA 0.241 4.712 4.470 0.001 0.000 0.221 173 S C -0.372 173.890 174.600 -0.564 0.000 0.975 173 S CA 0.319 58.298 58.200 -0.368 0.000 0.918 173 S CB -0.229 62.613 63.200 -0.597 0.000 0.772 173 S HN 0.641 nan 8.310 nan 0.000 0.531 174 F N 0.225 120.228 119.950 0.090 0.000 2.598 174 F HA 0.526 5.054 4.527 0.001 0.000 0.327 174 F C 0.089 175.952 175.800 0.105 0.000 1.057 174 F CA -1.616 56.402 58.000 0.030 0.000 0.957 174 F CB 0.628 39.544 39.000 -0.140 0.000 1.278 174 F HN -0.171 nan 8.300 nan 0.000 0.484 175 I N 3.879 124.603 120.570 0.256 0.000 2.587 175 I HA 0.043 4.214 4.170 0.001 0.000 0.284 175 I C -0.417 175.848 176.117 0.247 0.000 1.134 175 I CA 0.047 61.458 61.300 0.185 0.000 1.410 175 I CB 0.108 38.177 38.000 0.114 0.000 1.392 175 I HN 0.178 nan 8.210 nan 0.000 0.545 176 I N 6.573 127.278 120.570 0.224 0.000 2.301 176 I HA 0.127 4.298 4.170 0.001 0.000 0.292 176 I C 0.954 177.151 176.117 0.134 0.000 1.046 176 I CA -0.145 61.288 61.300 0.221 0.000 1.282 176 I CB 0.425 38.523 38.000 0.164 0.000 1.409 176 I HN 0.591 nan 8.210 nan 0.000 0.484 177 T N 2.692 117.319 114.554 0.120 0.000 2.788 177 T HA 0.208 4.558 4.350 0.001 0.000 0.280 177 T C 0.883 175.597 174.700 0.023 0.000 0.984 177 T CA -0.476 61.651 62.100 0.045 0.000 0.972 177 T CB 1.170 70.032 68.868 -0.010 0.000 1.039 177 T HN 0.564 nan 8.240 nan 0.000 0.530 178 Q N 0.119 119.905 119.800 -0.023 0.000 2.500 178 Q HA -0.016 4.325 4.340 0.001 0.000 0.213 178 Q C 1.164 177.134 176.000 -0.049 0.000 0.974 178 Q CA 0.512 56.296 55.803 -0.033 0.000 0.918 178 Q CB -0.113 28.593 28.738 -0.054 0.000 0.980 178 Q HN 0.547 nan 8.270 nan 0.000 0.505 179 N N -0.163 118.492 118.700 -0.075 0.000 2.398 179 N HA 0.108 4.849 4.740 0.001 0.000 0.188 179 N C -0.044 175.540 175.510 0.122 0.000 1.122 179 N CA 0.523 53.555 53.050 -0.030 0.000 0.866 179 N CB 0.418 38.828 38.487 -0.128 0.000 0.970 179 N HN 0.249 nan 8.380 nan 0.000 0.462 180 M N 0.091 119.762 119.600 0.117 0.000 2.591 180 M HA 0.462 4.943 4.480 0.001 0.000 0.306 180 M C -0.972 175.448 176.300 0.199 0.000 1.190 180 M CA -1.052 54.325 55.300 0.129 0.000 0.889 180 M CB 2.432 35.100 32.600 0.113 0.000 1.728 180 M HN -0.065 nan 8.290 nan 0.000 0.458 181 F N -1.048 118.918 119.950 0.027 0.000 2.643 181 F HA 0.833 5.361 4.527 0.001 0.000 0.314 181 F C -1.562 174.244 175.800 0.010 0.000 1.096 181 F CA -1.206 56.796 58.000 0.003 0.000 0.953 181 F CB 0.942 39.940 39.000 -0.003 0.000 1.345 181 F HN 0.488 nan 8.300 nan 0.000 0.468 182 C N 2.335 121.730 119.300 0.159 0.000 2.376 182 C HA 0.960 5.421 4.460 0.001 0.000 0.335 182 C C 0.072 175.124 174.990 0.104 0.000 1.229 182 C CA 0.135 59.163 59.018 0.017 0.000 1.867 182 C CB 0.279 27.949 27.740 -0.116 0.000 2.319 182 C HN 1.058 nan 8.230 nan 0.000 0.515 183 A N 2.582 125.462 122.820 0.100 0.000 2.539 183 A HA 1.003 5.324 4.320 0.001 0.000 0.296 183 A C -0.146 177.552 177.584 0.190 0.000 1.073 183 A CA 0.360 52.438 52.037 0.068 0.000 0.700 183 A CB 1.374 20.349 19.000 -0.042 0.000 1.296 183 A HN 1.972 nan 8.150 nan 0.000 0.405 184 G N -0.513 108.393 108.800 0.177 0.000 2.288 184 G HA2 0.425 4.385 3.960 0.001 0.000 0.227 184 G HA3 0.425 4.385 3.960 0.001 0.000 0.227 184 G C 0.979 176.071 174.900 0.321 0.000 1.339 184 G CA 0.829 46.097 45.100 0.279 0.000 1.057 184 G HN 2.250 nan 8.290 nan 0.000 0.470 185 T N -1.005 113.551 114.554 0.003 0.000 3.115 185 T HA -0.370 3.981 4.350 0.001 0.000 0.242 185 T C 1.196 175.896 174.700 -0.000 0.000 1.010 185 T CA 2.610 64.708 62.100 -0.004 0.000 1.175 185 T CB -0.602 68.272 68.868 0.009 0.000 0.794 185 T HN 0.815 nan 8.240 nan 0.000 0.512 186 K N 2.330 122.738 120.400 0.014 0.000 2.416 186 K HA 0.070 4.391 4.320 0.001 0.000 0.283 186 K C 0.107 176.713 176.600 0.010 0.000 1.037 186 K CA -0.050 56.246 56.287 0.016 0.000 0.995 186 K CB 0.284 32.799 32.500 0.025 0.000 0.938 186 K HN 0.487 nan 8.250 nan 0.000 0.475 187 Q N 4.264 124.069 119.800 0.008 0.000 3.006 187 Q HA 0.096 4.437 4.340 0.001 0.000 0.260 187 Q C -1.040 174.966 176.000 0.010 0.000 1.356 187 Q CA 0.171 55.977 55.803 0.005 0.000 1.070 187 Q CB 0.435 29.179 28.738 0.010 0.000 1.507 187 Q HN 0.507 nan 8.270 nan 0.000 0.568 188 E N 1.194 121.400 120.200 0.011 0.000 2.292 188 E HA 0.451 4.802 4.350 0.001 0.000 0.272 188 E C -1.183 175.429 176.600 0.020 0.000 0.881 188 E CA -0.527 55.878 56.400 0.008 0.000 0.754 188 E CB 2.063 31.769 29.700 0.010 0.000 1.201 188 E HN 0.165 nan 8.360 nan 0.000 0.425 189 D N 0.160 120.569 120.400 0.015 0.000 2.769 189 D HA 0.355 4.995 4.640 0.001 0.000 0.309 189 D C -1.317 174.995 176.300 0.020 0.000 1.315 189 D CA -0.393 53.627 54.000 0.033 0.000 0.780 189 D CB 1.533 42.348 40.800 0.026 0.000 1.312 189 D HN 0.462 nan 8.370 nan 0.000 0.437 190 A N -0.138 122.699 122.820 0.029 0.000 2.310 190 A HA 0.618 4.939 4.320 0.001 0.000 0.260 190 A C 0.092 177.670 177.584 -0.010 0.000 1.112 190 A CA -0.027 52.017 52.037 0.011 0.000 0.804 190 A CB 0.577 19.579 19.000 0.003 0.000 1.081 190 A HN 0.596 nan 8.150 nan 0.000 0.499 191 c N -1.613 116.987 118.600 0.000 0.000 3.336 191 c HA 0.543 5.114 4.570 0.001 0.000 0.339 191 c C -0.209 173.902 174.090 0.035 0.000 1.468 191 c CA -0.513 55.823 56.329 0.012 0.000 1.287 191 c CB 1.013 43.532 42.510 0.014 0.000 1.682 191 c HN 1.085 nan 8.230 nan 0.000 0.451 192 Q N 0.640 120.470 119.800 0.050 0.000 2.283 192 Q HA 0.378 4.719 4.340 0.001 0.000 0.301 192 Q C 1.130 177.183 176.000 0.090 0.000 1.063 192 Q CA 2.151 58.000 55.803 0.078 0.000 0.952 192 Q CB 0.207 28.991 28.738 0.077 0.000 1.166 192 Q HN 1.679 nan 8.270 nan 0.000 0.381 193 G N 3.574 112.441 108.800 0.112 0.000 2.258 193 G HA2 -0.238 3.723 3.960 0.001 0.000 0.233 193 G HA3 -0.238 3.723 3.960 0.001 0.000 0.233 193 G C 0.475 175.427 174.900 0.085 0.000 1.006 193 G CA 0.232 45.395 45.100 0.105 0.000 0.620 193 G HN 0.745 nan 8.290 nan 0.000 0.511 194 D N 1.286 121.732 120.400 0.077 0.000 2.317 194 D HA 0.151 4.791 4.640 0.001 0.000 0.211 194 D C 1.429 177.764 176.300 0.058 0.000 0.966 194 D CA 0.864 54.904 54.000 0.067 0.000 0.876 194 D CB -0.041 40.789 40.800 0.050 0.000 0.927 194 D HN 0.398 nan 8.370 nan 0.000 0.519 195 S N -0.494 115.251 115.700 0.074 0.000 2.573 195 S HA 0.230 4.701 4.470 0.001 0.000 0.297 195 S C 1.597 176.191 174.600 -0.010 0.000 1.280 195 S CA 0.847 59.099 58.200 0.086 0.000 1.061 195 S CB 0.813 64.150 63.200 0.228 0.000 0.812 195 S HN 0.488 nan 8.310 nan 0.000 0.500 196 G N 2.102 110.893 108.800 -0.016 0.000 2.253 196 G HA2 -0.200 3.761 3.960 0.001 0.000 0.251 196 G HA3 -0.200 3.761 3.960 0.001 0.000 0.251 196 G C 0.444 175.362 174.900 0.030 0.000 0.998 196 G CA 0.069 45.141 45.100 -0.046 0.000 0.621 196 G HN 1.136 nan 8.290 nan 0.000 0.524 197 G N 0.679 109.518 108.800 0.066 0.000 2.588 197 G HA2 0.623 4.584 3.960 0.001 0.000 0.281 197 G HA3 0.623 4.584 3.960 0.001 0.000 0.281 197 G C -2.175 172.831 174.900 0.178 0.000 1.236 197 G CA -0.406 44.764 45.100 0.117 0.000 0.969 197 G HN 0.306 nan 8.290 nan 0.000 0.504 198 P HA 0.103 nan 4.420 nan 0.000 0.281 198 P C -0.880 176.575 177.300 0.259 0.000 1.252 198 P CA 0.053 63.289 63.100 0.226 0.000 0.778 198 P CB 0.903 32.755 31.700 0.253 0.000 0.895 199 H N 3.868 123.036 119.070 0.164 0.000 2.541 199 H HA 0.416 4.972 4.556 0.001 0.000 0.316 199 H C -0.954 174.412 175.328 0.063 0.000 1.043 199 H CA -0.633 55.457 56.048 0.070 0.000 1.232 199 H CB 1.165 30.871 29.762 -0.094 0.000 1.406 199 H HN 0.205 nan 8.280 nan 0.000 0.469 200 V N 2.846 122.653 119.914 -0.179 0.000 2.864 200 V HA 0.658 4.778 4.120 0.001 0.000 0.314 200 V C -0.299 175.752 176.094 -0.072 0.000 1.073 200 V CA -0.737 61.531 62.300 -0.054 0.000 0.956 200 V CB 1.897 33.667 31.823 -0.089 0.000 1.023 200 V HN 0.744 nan 8.190 nan 0.000 0.435 201 T N 3.109 117.714 114.554 0.085 0.000 2.812 201 T HA 0.503 4.853 4.350 0.001 0.000 0.282 201 T C -0.351 174.406 174.700 0.096 0.000 0.990 201 T CA -0.446 61.714 62.100 0.101 0.000 0.960 201 T CB 1.367 70.338 68.868 0.171 0.000 0.948 201 T HN 0.926 nan 8.240 nan 0.000 0.438 202 R N 2.661 123.133 120.500 -0.047 0.000 2.340 202 R HA 0.506 4.846 4.340 0.001 0.000 0.300 202 R C -1.438 174.882 176.300 0.033 0.000 1.069 202 R CA -0.370 55.548 56.100 -0.304 0.000 0.984 202 R CB 0.375 30.364 30.300 -0.519 0.000 1.003 202 R HN 0.567 nan 8.270 nan 0.000 0.459 203 F N 4.425 124.361 119.950 -0.023 0.000 2.579 203 F HA 0.259 4.786 4.527 0.001 0.000 0.325 203 F C -0.506 175.348 175.800 0.089 0.000 1.162 203 F CA -0.702 57.349 58.000 0.085 0.000 0.946 203 F CB 1.157 40.301 39.000 0.240 0.000 1.211 203 F HN 0.684 nan 8.300 nan 0.000 0.447 204 K N 5.083 125.184 120.400 -0.498 0.000 3.278 204 K HA -0.264 4.057 4.320 0.001 0.000 0.270 204 K C -0.368 176.164 176.600 -0.113 0.000 0.955 204 K CA 1.191 57.291 56.287 -0.311 0.000 0.723 204 K CB -1.087 31.232 32.500 -0.301 0.000 1.382 204 K HN 0.871 nan 8.250 nan 0.000 0.461 205 D N -1.734 118.586 120.400 -0.133 0.000 3.059 205 D HA -0.132 4.509 4.640 0.001 0.000 0.220 205 D C -0.589 175.693 176.300 -0.030 0.000 1.169 205 D CA 2.082 56.040 54.000 -0.070 0.000 0.902 205 D CB -0.774 40.032 40.800 0.010 0.000 1.116 205 D HN 0.465 nan 8.370 nan 0.000 0.417 206 T N 0.203 114.707 114.554 -0.084 0.000 2.824 206 T HA 0.499 4.850 4.350 0.001 0.000 0.282 206 T C -0.372 174.179 174.700 -0.247 0.000 0.993 206 T CA -0.480 61.571 62.100 -0.080 0.000 0.967 206 T CB 1.085 69.922 68.868 -0.053 0.000 0.960 206 T HN -0.112 nan 8.240 nan 0.000 0.441 207 Y N 2.129 122.250 120.300 -0.298 0.000 2.335 207 Y HA 0.571 5.122 4.550 0.001 0.000 0.339 207 Y C -0.337 175.210 175.900 -0.588 0.000 0.987 207 Y CA -1.151 56.734 58.100 -0.358 0.000 1.140 207 Y CB 0.642 38.763 38.460 -0.564 0.000 1.173 207 Y HN 0.536 nan 8.280 nan 0.000 0.486 208 F N 1.924 121.839 119.950 -0.059 0.000 2.469 208 F HA 0.436 4.964 4.527 0.001 0.000 0.332 208 F C -0.004 175.763 175.800 -0.056 0.000 1.103 208 F CA -1.234 56.744 58.000 -0.036 0.000 0.979 208 F CB 1.367 40.415 39.000 0.080 0.000 1.137 208 F HN 0.160 nan 8.300 nan 0.000 0.463 209 V N 3.587 123.561 119.914 0.099 0.000 2.470 209 V HA 0.181 4.302 4.120 0.001 0.000 0.276 209 V C 0.584 176.802 176.094 0.207 0.000 1.040 209 V CA 0.717 63.080 62.300 0.105 0.000 1.008 209 V CB 0.663 32.531 31.823 0.076 0.000 0.990 209 V HN 1.021 nan 8.190 nan 0.000 0.477 210 T N 2.763 117.479 114.554 0.270 0.000 2.955 210 T HA 0.472 4.823 4.350 0.001 0.000 0.251 210 T C 0.613 175.527 174.700 0.357 0.000 1.002 210 T CA 0.385 62.651 62.100 0.278 0.000 0.970 210 T CB 0.531 69.575 68.868 0.293 0.000 1.091 210 T HN 1.078 nan 8.240 nan 0.000 0.495 211 G N 0.553 109.603 108.800 0.417 0.000 2.690 211 G HA2 0.681 4.642 3.960 0.001 0.000 0.291 211 G HA3 0.681 4.642 3.960 0.001 0.000 0.291 211 G C -1.866 173.242 174.900 0.348 0.000 1.403 211 G CA -1.002 44.338 45.100 0.400 0.000 0.864 211 G HN 0.329 nan 8.290 nan 0.000 0.480 212 I N 0.903 121.651 120.570 0.297 0.000 2.436 212 I HA 0.261 4.432 4.170 0.001 0.000 0.289 212 I C 0.098 176.326 176.117 0.184 0.000 1.010 212 I CA -1.055 60.380 61.300 0.224 0.000 1.098 212 I CB 2.200 40.277 38.000 0.128 0.000 1.266 212 I HN 0.124 nan 8.210 nan 0.000 0.434 213 V N 5.256 125.261 119.914 0.151 0.000 2.509 213 V HA -0.052 4.069 4.120 0.001 0.000 0.297 213 V C 0.921 176.985 176.094 -0.050 0.000 1.014 213 V CA 0.782 63.013 62.300 -0.114 0.000 1.127 213 V CB 0.859 32.660 31.823 -0.036 0.000 0.925 213 V HN 0.981 nan 8.190 nan 0.000 0.480 214 S N 5.071 120.681 115.700 -0.151 0.000 3.066 214 S HA 0.330 4.801 4.470 0.001 0.000 0.235 214 S C -0.020 174.740 174.600 0.267 0.000 0.995 214 S CA 0.057 58.356 58.200 0.166 0.000 0.835 214 S CB 0.490 63.801 63.200 0.185 0.000 0.814 214 S HN 0.884 nan 8.310 nan 0.000 0.594 215 W N -0.353 120.850 121.300 -0.162 0.000 2.937 215 W HA 0.623 5.284 4.660 0.001 0.000 0.360 215 W C -0.746 175.645 176.519 -0.214 0.000 1.215 215 W CA -0.635 56.574 57.345 -0.228 0.000 1.183 215 W CB 0.368 29.590 29.460 -0.396 0.000 1.458 215 W HN 0.474 nan 8.180 nan 0.000 0.574 216 G N 0.313 109.193 108.800 0.132 0.000 2.667 216 G HA2 0.415 4.375 3.960 0.001 0.000 0.294 216 G HA3 0.415 4.375 3.960 0.001 0.000 0.294 216 G C -2.004 173.006 174.900 0.184 0.000 1.467 216 G CA -0.946 44.164 45.100 0.018 0.000 0.852 216 G HN 0.402 nan 8.290 nan 0.000 0.521 217 E N 0.873 121.185 120.200 0.187 0.000 1.941 217 E HA 0.451 4.802 4.350 0.001 0.000 0.275 217 E C 0.947 177.593 176.600 0.076 0.000 1.113 217 E CA 0.655 57.162 56.400 0.178 0.000 0.878 217 E CB 0.868 30.695 29.700 0.212 0.000 1.070 217 E HN 1.347 nan 8.360 nan 0.000 0.399 221 A N 1.670 124.480 122.820 -0.016 0.000 2.847 221 A HA -0.235 4.085 4.320 0.001 0.000 0.263 221 A C 1.131 178.696 177.584 -0.033 0.000 1.391 221 A CA 2.004 54.030 52.037 -0.018 0.000 0.866 221 A CB -1.392 17.608 19.000 -0.001 0.000 1.057 221 A HN 0.929 nan 8.150 nan 0.000 0.673 222 R N -1.004 119.467 120.500 -0.048 0.000 0.606 222 R HA 0.349 4.690 4.340 0.001 0.000 0.045 222 R C 2.006 178.244 176.300 -0.103 0.000 0.455 222 R CA 0.379 56.445 56.100 -0.057 0.000 2.173 222 R CB -0.640 29.631 30.300 -0.048 0.000 0.492 222 R HN 1.393 nan 8.270 nan 0.000 0.806 223 G N 1.223 109.893 108.800 -0.217 0.000 2.332 223 G HA2 -0.312 3.649 3.960 0.001 0.000 0.302 223 G HA3 -0.312 3.649 3.960 0.001 0.000 0.302 223 G C -0.038 174.639 174.900 -0.372 0.000 1.005 223 G CA 1.355 46.313 45.100 -0.238 0.000 0.713 223 G HN 0.189 nan 8.290 nan 0.000 0.526 224 K N -1.376 118.727 120.400 -0.496 0.000 2.400 224 K HA 0.731 5.051 4.320 0.001 0.000 0.246 224 K C -0.955 175.217 176.600 -0.714 0.000 0.995 224 K CA -0.769 55.245 56.287 -0.454 0.000 0.840 224 K CB 1.715 34.109 32.500 -0.177 0.000 1.293 224 K HN 0.121 nan 8.250 nan 0.000 0.445 225 Y N -1.517 118.755 120.300 -0.047 0.000 2.609 225 Y HA 0.436 4.987 4.550 0.001 0.000 0.342 225 Y C 0.746 176.556 175.900 -0.150 0.000 1.058 225 Y CA -1.164 56.899 58.100 -0.062 0.000 1.055 225 Y CB 1.554 39.990 38.460 -0.040 0.000 1.292 225 Y HN 0.692 nan 8.280 nan 0.000 0.476 226 G N 1.797 110.624 108.800 0.046 0.000 2.442 226 G HA2 0.456 4.417 3.960 0.001 0.000 0.249 226 G HA3 0.456 4.417 3.960 0.001 0.000 0.249 226 G C -0.803 173.853 174.900 -0.406 0.000 1.263 226 G CA -0.283 44.685 45.100 -0.219 0.000 0.846 226 G HN 0.333 nan 8.290 nan 0.000 0.555 227 I N 1.736 121.824 120.570 -0.803 0.000 2.354 227 I HA 0.355 4.525 4.170 0.001 0.000 0.292 227 I C -0.841 174.709 176.117 -0.945 0.000 0.989 227 I CA -1.225 59.523 61.300 -0.919 0.000 1.188 227 I CB 1.046 38.043 38.000 -1.671 0.000 1.342 227 I HN 0.352 nan 8.210 nan 0.000 0.457 228 Y N 2.750 122.608 120.300 -0.737 0.000 2.446 228 Y HA 0.371 4.922 4.550 0.001 0.000 0.345 228 Y C 0.853 176.510 175.900 -0.404 0.000 0.984 228 Y CA -0.838 56.864 58.100 -0.664 0.000 1.058 228 Y CB 1.659 39.385 38.460 -1.224 0.000 1.220 228 Y HN 0.419 nan 8.280 nan 0.000 0.455 229 T N 3.186 117.753 114.554 0.020 0.000 2.870 229 T HA 0.054 4.404 4.350 0.001 0.000 0.300 229 T C -0.009 174.869 174.700 0.296 0.000 0.989 229 T CA -0.446 61.746 62.100 0.152 0.000 1.139 229 T CB 0.104 69.038 68.868 0.111 0.000 0.920 229 T HN 0.367 nan 8.240 nan 0.000 0.537 230 K N 3.830 124.467 120.400 0.394 0.000 2.292 230 K HA 0.188 4.509 4.320 0.001 0.000 0.290 230 K C 1.019 177.846 176.600 0.380 0.000 1.083 230 K CA -0.370 56.188 56.287 0.452 0.000 0.918 230 K CB 0.294 32.983 32.500 0.315 0.000 1.089 230 K HN 0.362 nan 8.250 nan 0.000 0.473 231 V N 3.278 123.398 119.914 0.342 0.000 2.407 231 V HA -0.266 3.855 4.120 0.001 0.000 0.248 231 V C 2.281 178.529 176.094 0.256 0.000 1.055 231 V CA 2.397 64.889 62.300 0.321 0.000 1.049 231 V CB -0.736 31.243 31.823 0.261 0.000 0.662 231 V HN 0.975 nan 8.190 nan 0.000 0.455 232 T N -1.110 113.528 114.554 0.140 0.000 2.929 232 T HA -0.110 4.241 4.350 0.001 0.000 0.271 232 T C 1.737 176.446 174.700 0.014 0.000 1.085 232 T CA 1.265 63.402 62.100 0.061 0.000 1.125 232 T CB -0.402 68.453 68.868 -0.022 0.000 0.874 232 T HN 0.484 nan 8.240 nan 0.000 0.494 233 A N -0.033 122.762 122.820 -0.041 0.000 2.209 233 A HA 0.399 4.720 4.320 0.001 0.000 0.212 233 A C 1.199 178.454 177.584 -0.548 0.000 1.158 233 A CA 0.277 52.112 52.037 -0.336 0.000 0.742 233 A CB -0.599 18.085 19.000 -0.527 0.000 0.790 233 A HN 0.570 nan 8.150 nan 0.000 0.472 234 F N -1.742 118.293 119.950 0.142 0.000 2.825 234 F HA 0.318 4.846 4.527 0.001 0.000 0.322 234 F C 1.200 177.170 175.800 0.284 0.000 1.127 234 F CA -0.487 57.651 58.000 0.230 0.000 1.164 234 F CB 0.008 39.125 39.000 0.196 0.000 1.101 234 F HN 0.019 nan 8.300 nan 0.000 0.529 235 L N -0.005 121.398 121.223 0.299 0.000 2.079 235 L HA -0.223 4.117 4.340 0.001 0.000 0.210 235 L C 2.252 179.254 176.870 0.221 0.000 1.081 235 L CA 1.632 56.615 54.840 0.239 0.000 0.752 235 L CB -0.382 41.769 42.059 0.152 0.000 0.896 235 L HN 0.130 nan 8.230 nan 0.000 0.433 236 K N -1.164 119.365 120.400 0.214 0.000 2.057 236 K HA -0.223 4.098 4.320 0.001 0.000 0.206 236 K C 1.920 178.656 176.600 0.228 0.000 1.050 236 K CA 1.647 58.040 56.287 0.177 0.000 0.935 236 K CB -0.289 32.301 32.500 0.150 0.000 0.715 236 K HN 0.288 nan 8.250 nan 0.000 0.439 237 W N 1.853 123.255 121.300 0.171 0.000 2.358 237 W HA -0.125 4.536 4.660 0.001 0.000 0.303 237 W C 1.540 178.136 176.519 0.128 0.000 1.208 237 W CA 1.270 58.725 57.345 0.184 0.000 1.274 237 W CB -0.059 29.622 29.460 0.368 0.000 1.138 237 W HN -0.083 nan 8.180 nan 0.000 0.515 238 I N 0.296 121.126 120.570 0.432 0.000 2.226 238 I HA -0.296 3.874 4.170 0.001 0.000 0.245 238 I C 2.110 178.195 176.117 -0.053 0.000 1.100 238 I CA 2.098 63.515 61.300 0.195 0.000 1.374 238 I CB -0.739 37.433 38.000 0.287 0.000 1.057 238 I HN -0.034 nan 8.210 nan 0.000 0.413 239 D N 0.789 121.189 120.400 -0.001 0.000 2.117 239 D HA -0.186 4.455 4.640 0.001 0.000 0.197 239 D C 2.377 178.594 176.300 -0.138 0.000 0.987 239 D CA 1.351 55.315 54.000 -0.060 0.000 0.829 239 D CB 0.112 40.912 40.800 -0.001 0.000 0.961 239 D HN 0.124 nan 8.370 nan 0.000 0.460 240 R N -0.197 120.211 120.500 -0.154 0.000 2.092 240 R HA -0.019 4.322 4.340 0.001 0.000 0.231 240 R C 2.405 178.524 176.300 -0.301 0.000 1.119 240 R CA 1.233 57.212 56.100 -0.202 0.000 0.970 240 R CB -0.212 29.969 30.300 -0.199 0.000 0.864 240 R HN 0.124 nan 8.270 nan 0.000 0.440 241 S N 0.860 116.286 115.700 -0.457 0.000 2.423 241 S HA -0.010 4.461 4.470 0.001 0.000 0.231 241 S C 1.679 176.039 174.600 -0.400 0.000 1.014 241 S CA 0.974 58.883 58.200 -0.484 0.000 0.965 241 S CB 0.049 62.815 63.200 -0.724 0.000 0.785 241 S HN 0.264 nan 8.310 nan 0.000 0.495 242 M N 0.429 119.716 119.600 -0.521 0.000 2.628 242 M HA 0.136 4.617 4.480 0.001 0.000 0.232 242 M C 1.205 177.246 176.300 -0.431 0.000 1.128 242 M CA 0.643 55.373 55.300 -0.951 0.000 1.040 242 M CB 0.010 32.119 32.600 -0.817 0.000 1.608 242 M HN 0.127 nan 8.290 nan 0.000 0.507 243 K N -0.900 119.373 120.400 -0.213 0.000 2.474 243 K HA 0.105 4.425 4.320 0.001 0.000 0.204 243 K C 0.945 177.518 176.600 -0.046 0.000 1.220 243 K CA 0.364 56.601 56.287 -0.083 0.000 0.966 243 K CB 0.858 33.309 32.500 -0.082 0.000 1.049 243 K HN 0.294 nan 8.250 nan 0.000 0.554 244 T N 0.000 114.511 114.554 -0.071 0.000 3.816 244 T HA 0.000 4.351 4.350 0.001 0.000 0.228 244 T CA 0.000 62.068 62.100 -0.053 0.000 1.349 244 T CB 0.000 68.811 68.868 -0.095 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658