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 1f0r_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEXGcARGKY 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 0.000 176.079 176.117 -0.063 0.000 1.063 16 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 16 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 17 V N 4.859 124.745 119.914 -0.046 0.000 2.439 17 V HA 0.845 4.964 4.120 -0.001 0.000 0.282 17 V C 0.961 177.034 176.094 -0.035 0.000 1.039 17 V CA 0.835 63.096 62.300 -0.064 0.000 0.913 17 V CB 0.937 32.752 31.823 -0.012 0.000 0.983 17 V HN 1.186 nan 8.190 nan 0.000 0.460 18 G N 3.828 112.603 108.800 -0.041 0.000 2.562 18 G HA2 0.304 4.263 3.960 -0.001 0.000 0.250 18 G HA3 0.304 4.263 3.960 -0.001 0.000 0.250 18 G C 0.617 175.503 174.900 -0.024 0.000 1.269 18 G CA -0.254 44.838 45.100 -0.013 0.000 0.919 18 G HN 2.405 nan 8.290 nan 0.000 0.574 19 G N -2.167 106.625 108.800 -0.013 0.000 2.645 19 G HA2 0.312 4.271 3.960 -0.001 0.000 0.239 19 G HA3 0.312 4.271 3.960 -0.001 0.000 0.239 19 G C -0.222 174.662 174.900 -0.026 0.000 1.331 19 G CA 1.155 46.244 45.100 -0.019 0.000 0.890 19 G HN 1.764 nan 8.290 nan 0.000 0.572 20 Q N -0.481 119.298 119.800 -0.035 0.000 2.553 20 Q HA 0.495 4.834 4.340 -0.001 0.000 0.293 20 Q C -0.372 175.592 176.000 -0.061 0.000 1.038 20 Q CA -0.879 54.901 55.803 -0.039 0.000 0.777 20 Q CB 1.563 30.284 28.738 -0.029 0.000 1.487 20 Q HN 0.767 nan 8.270 nan 0.000 0.426 21 E N 0.332 120.495 120.200 -0.061 0.000 2.392 21 E HA 0.090 4.439 4.350 -0.001 0.000 0.264 21 E C -0.628 175.916 176.600 -0.092 0.000 1.024 21 E CA -0.024 56.327 56.400 -0.082 0.000 0.903 21 E CB 0.684 30.348 29.700 -0.060 0.000 0.963 21 E HN 0.389 nan 8.360 nan 0.000 0.432 22 c N 4.971 123.493 118.600 -0.130 0.000 2.576 22 c HA 0.151 4.720 4.570 -0.001 0.000 0.401 22 c C 0.496 174.518 174.090 -0.114 0.000 1.314 22 c CA -0.684 55.564 56.329 -0.136 0.000 1.855 22 c CB -0.446 41.950 42.510 -0.191 0.000 2.537 22 c HN 0.529 nan 8.230 nan 0.000 0.578 23 K N 1.823 122.165 120.400 -0.097 0.000 2.102 23 K HA 0.195 4.514 4.320 -0.001 0.000 0.244 23 K C 0.007 176.549 176.600 -0.095 0.000 1.021 23 K CA -0.524 55.716 56.287 -0.078 0.000 0.913 23 K CB 0.298 32.764 32.500 -0.057 0.000 1.062 23 K HN 0.628 nan 8.250 nan 0.000 0.485 24 D N 0.076 120.431 120.400 -0.074 0.000 2.581 24 D HA 0.074 4.713 4.640 -0.001 0.000 0.238 24 D C 1.063 177.301 176.300 -0.105 0.000 1.145 24 D CA 2.035 55.987 54.000 -0.079 0.000 0.866 24 D CB 0.060 40.828 40.800 -0.053 0.000 1.151 24 D HN 0.646 nan 8.370 nan 0.000 0.500 25 G N 3.559 112.276 108.800 -0.138 0.000 2.212 25 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.266 25 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.266 25 G C 1.069 175.808 174.900 -0.268 0.000 0.978 25 G CA 0.576 45.570 45.100 -0.178 0.000 0.632 25 G HN 0.601 nan 8.290 nan 0.000 0.537 26 E N -0.929 119.115 120.200 -0.259 0.000 2.208 26 E HA 0.062 4.411 4.350 -0.001 0.000 0.193 26 E C 0.709 176.999 176.600 -0.518 0.000 0.988 26 E CA 1.127 57.343 56.400 -0.307 0.000 0.828 26 E CB 0.004 29.590 29.700 -0.190 0.000 0.763 26 E HN 0.552 nan 8.360 nan 0.000 0.478 27 c N 1.231 119.467 118.600 -0.607 0.000 3.465 27 c HA 0.215 4.784 4.570 -0.001 0.000 0.193 27 c C -1.644 171.846 174.090 -0.999 0.000 1.515 27 c CA -1.078 54.735 56.329 -0.860 0.000 1.340 27 c CB 0.268 42.526 42.510 -0.419 0.000 1.928 27 c HN 0.271 nan 8.230 nan 0.000 0.510 28 P HA -0.068 nan 4.420 nan 0.000 0.230 28 P C 0.766 177.753 177.300 -0.521 0.000 1.158 28 P CA 1.180 63.844 63.100 -0.726 0.000 0.769 28 P CB -0.008 31.355 31.700 -0.562 0.000 0.807 29 W N -0.730 120.521 121.300 -0.083 0.000 3.290 29 W HA 0.403 5.061 4.660 -0.002 0.000 0.287 29 W C 0.593 177.108 176.519 -0.006 0.000 1.288 29 W CA -0.698 56.617 57.345 -0.050 0.000 1.725 29 W CB -1.549 27.876 29.460 -0.057 0.000 1.103 29 W HN -0.135 nan 8.180 nan 0.000 0.670 30 Q N 2.563 122.348 119.800 -0.025 0.000 2.289 30 Q HA 0.444 4.783 4.340 -0.001 0.000 0.273 30 Q C -0.329 175.729 176.000 0.097 0.000 1.029 30 Q CA 0.309 56.155 55.803 0.073 0.000 0.896 30 Q CB 0.862 29.593 28.738 -0.012 0.000 1.182 30 Q HN 0.253 nan 8.270 nan 0.000 0.385 31 A N 3.986 126.880 122.820 0.124 0.000 2.356 31 A HA 0.773 5.092 4.320 -0.001 0.000 0.323 31 A C -1.746 175.895 177.584 0.095 0.000 1.119 31 A CA -0.758 51.341 52.037 0.103 0.000 0.790 31 A CB 1.279 20.335 19.000 0.095 0.000 1.273 31 A HN 0.699 nan 8.150 nan 0.000 0.452 32 L N 1.817 123.068 121.223 0.047 0.000 2.381 32 L HA 0.588 4.927 4.340 -0.001 0.000 0.274 32 L C -1.230 175.577 176.870 -0.104 0.000 0.988 32 L CA -0.274 54.545 54.840 -0.035 0.000 0.824 32 L CB 1.391 43.377 42.059 -0.121 0.000 1.263 32 L HN 0.619 nan 8.230 nan 0.000 0.410 33 L N 6.355 127.416 121.223 -0.270 0.000 2.305 33 L HA 0.539 4.879 4.340 -0.001 0.000 0.281 33 L C -0.088 176.543 176.870 -0.398 0.000 1.085 33 L CA -0.569 54.055 54.840 -0.360 0.000 0.813 33 L CB 0.995 42.530 42.059 -0.874 0.000 1.157 33 L HN 0.649 nan 8.230 nan 0.000 0.436 34 I N -0.045 120.543 120.570 0.030 0.000 2.608 34 I HA 0.528 4.697 4.170 -0.001 0.000 0.295 34 I C -0.521 175.879 176.117 0.471 0.000 1.049 34 I CA -0.956 60.462 61.300 0.198 0.000 1.063 34 I CB 1.985 40.042 38.000 0.095 0.000 1.248 34 I HN 0.555 nan 8.210 nan 0.000 0.424 35 N N 3.415 122.391 118.700 0.460 0.000 2.405 35 N HA 0.147 4.886 4.740 -0.001 0.000 0.269 35 N C 0.777 176.383 175.510 0.159 0.000 1.249 35 N CA -0.431 52.795 53.050 0.292 0.000 0.974 35 N CB 0.253 38.794 38.487 0.090 0.000 1.204 35 N HN 0.692 nan 8.380 nan 0.000 0.565 36 E N -0.731 119.527 120.200 0.098 0.000 2.187 36 E HA -0.252 4.097 4.350 -0.001 0.000 0.199 36 E C 0.291 176.918 176.600 0.045 0.000 1.004 36 E CA 1.445 57.880 56.400 0.058 0.000 0.813 36 E CB -0.392 29.327 29.700 0.032 0.000 0.736 36 E HN 0.680 nan 8.360 nan 0.000 0.468 37 E N 0.764 120.991 120.200 0.046 0.000 2.403 37 E HA 0.083 4.432 4.350 -0.001 0.000 0.187 37 E C -0.319 176.305 176.600 0.040 0.000 1.073 37 E CA -0.172 56.249 56.400 0.035 0.000 0.888 37 E CB -0.793 28.923 29.700 0.027 0.000 1.035 37 E HN 0.270 nan 8.360 nan 0.000 0.471 38 N N 0.567 119.301 118.700 0.056 0.000 2.741 38 N HA -0.239 4.500 4.740 -0.001 0.000 0.250 38 N C -0.568 174.966 175.510 0.041 0.000 1.115 38 N CA 0.442 53.520 53.050 0.047 0.000 0.724 38 N CB -0.424 38.074 38.487 0.019 0.000 1.090 38 N HN 0.137 nan 8.380 nan 0.000 0.558 39 E N 0.224 120.470 120.200 0.077 0.000 2.231 39 E HA 0.496 4.845 4.350 -0.001 0.000 0.277 39 E C 0.283 176.950 176.600 0.112 0.000 0.999 39 E CA -0.322 56.120 56.400 0.070 0.000 0.827 39 E CB 1.119 30.866 29.700 0.079 0.000 1.101 39 E HN 0.279 nan 8.360 nan 0.000 0.393 40 G N 2.877 111.688 108.800 0.018 0.000 2.380 40 G HA2 0.304 4.263 3.960 -0.001 0.000 0.262 40 G HA3 0.304 4.263 3.960 -0.001 0.000 0.262 40 G C 0.057 175.010 174.900 0.088 0.000 1.243 40 G CA -0.244 44.835 45.100 -0.035 0.000 0.865 40 G HN 0.620 nan 8.290 nan 0.000 0.513 41 F N -0.397 119.542 119.950 -0.019 0.000 2.752 41 F HA 0.571 5.097 4.527 -0.000 0.000 0.310 41 F C 0.469 176.257 175.800 -0.020 0.000 1.097 41 F CA -1.157 56.836 58.000 -0.013 0.000 1.238 41 F CB 0.215 39.201 39.000 -0.023 0.000 1.061 41 F HN 0.473 nan 8.300 nan 0.000 0.591 42 c N 0.330 118.600 118.600 -0.549 0.000 3.332 42 c HA 0.816 5.385 4.570 -0.001 0.000 0.329 42 c C 0.611 174.548 174.090 -0.255 0.000 1.434 42 c CA -0.457 55.670 56.329 -0.337 0.000 1.314 42 c CB 1.239 43.501 42.510 -0.412 0.000 1.664 42 c HN 0.645 nan 8.230 nan 0.000 0.457 43 G N -0.439 108.291 108.800 -0.116 0.000 2.601 43 G HA2 0.823 4.782 3.960 -0.001 0.000 0.317 43 G HA3 0.823 4.782 3.960 -0.001 0.000 0.317 43 G C -0.505 174.382 174.900 -0.022 0.000 1.246 43 G CA 0.100 45.188 45.100 -0.019 0.000 1.012 43 G HN 1.401 nan 8.290 nan 0.000 0.494 44 G N -2.036 106.794 108.800 0.051 0.000 2.576 44 G HA2 0.553 4.512 3.960 -0.001 0.000 0.290 44 G HA3 0.553 4.512 3.960 -0.001 0.000 0.290 44 G C -1.355 173.626 174.900 0.133 0.000 1.442 44 G CA -0.378 44.768 45.100 0.078 0.000 0.792 44 G HN 0.680 nan 8.290 nan 0.000 0.491 45 T N 0.893 115.541 114.554 0.157 0.000 2.824 45 T HA 0.495 4.844 4.350 -0.001 0.000 0.282 45 T C 0.121 174.936 174.700 0.191 0.000 0.993 45 T CA -0.245 61.974 62.100 0.197 0.000 0.967 45 T CB 1.387 70.364 68.868 0.182 0.000 0.960 45 T HN 0.436 nan 8.240 nan 0.000 0.441 46 I N 3.678 124.374 120.570 0.211 0.000 2.452 46 I HA 0.135 4.304 4.170 -0.001 0.000 0.287 46 I C 1.060 177.284 176.117 0.178 0.000 1.079 46 I CA -0.034 61.378 61.300 0.187 0.000 1.387 46 I CB 0.678 38.779 38.000 0.169 0.000 1.404 46 I HN 0.579 nan 8.210 nan 0.000 0.522 47 L N 4.955 126.295 121.223 0.194 0.000 2.470 47 L HA 0.164 4.503 4.340 -0.001 0.000 0.219 47 L C 0.799 177.785 176.870 0.194 0.000 1.071 47 L CA 0.336 55.283 54.840 0.178 0.000 0.850 47 L CB 0.016 42.196 42.059 0.202 0.000 1.040 47 L HN 0.833 nan 8.230 nan 0.000 0.475 48 S N -2.105 113.758 115.700 0.271 0.000 2.683 48 S HA 0.051 4.520 4.470 -0.001 0.000 0.269 48 S C 0.415 175.240 174.600 0.375 0.000 1.165 48 S CA -0.257 58.153 58.200 0.350 0.000 0.840 48 S CB 0.963 64.372 63.200 0.349 0.000 1.169 48 S HN 0.249 nan 8.310 nan 0.000 0.490 49 E N 0.197 120.570 120.200 0.288 0.000 2.204 49 E HA -0.100 4.249 4.350 -0.001 0.000 0.195 49 E C 0.682 177.075 176.600 -0.346 0.000 0.990 49 E CA 1.341 57.642 56.400 -0.164 0.000 0.821 49 E CB -0.449 28.968 29.700 -0.471 0.000 0.750 49 E HN 0.571 nan 8.360 nan 0.000 0.477 50 F N -0.689 119.242 119.950 -0.033 0.000 2.720 50 F HA 0.285 4.811 4.527 -0.002 0.000 0.301 50 F C -0.031 175.500 175.800 -0.448 0.000 1.103 50 F CA -0.171 57.671 58.000 -0.265 0.000 1.291 50 F CB 0.568 39.318 39.000 -0.417 0.000 1.086 50 F HN -0.130 nan 8.300 nan 0.000 0.592 51 Y N 0.551 120.978 120.300 0.213 0.000 2.409 51 Y HA 0.549 5.097 4.550 -0.002 0.000 0.343 51 Y C -0.192 175.790 175.900 0.137 0.000 0.973 51 Y CA -1.509 56.688 58.100 0.162 0.000 1.064 51 Y CB 1.423 39.971 38.460 0.146 0.000 1.207 51 Y HN -0.341 nan 8.280 nan 0.000 0.452 52 I N 4.440 125.186 120.570 0.293 0.000 2.433 52 I HA 0.284 4.453 4.170 -0.001 0.000 0.292 52 I C -0.860 175.397 176.117 0.232 0.000 1.001 52 I CA -0.934 60.498 61.300 0.221 0.000 1.119 52 I CB 1.707 39.811 38.000 0.173 0.000 1.289 52 I HN 0.444 nan 8.210 nan 0.000 0.438 53 L N 5.826 127.171 121.223 0.203 0.000 2.289 53 L HA 0.668 5.007 4.340 -0.001 0.000 0.285 53 L C 0.024 176.983 176.870 0.149 0.000 1.049 53 L CA 0.703 55.660 54.840 0.194 0.000 0.804 53 L CB 1.483 43.658 42.059 0.194 0.000 1.195 53 L HN 0.788 nan 8.230 nan 0.000 0.428 54 T N 3.027 117.655 114.554 0.123 0.000 2.681 54 T HA 0.806 5.155 4.350 -0.001 0.000 0.296 54 T C -1.369 173.333 174.700 0.004 0.000 1.157 54 T CA -0.098 62.031 62.100 0.049 0.000 1.025 54 T CB 1.226 70.097 68.868 0.004 0.000 1.441 54 T HN 0.826 nan 8.240 nan 0.000 0.504 55 A N 0.709 123.479 122.820 -0.084 0.000 2.301 55 A HA 0.715 5.034 4.320 -0.001 0.000 0.298 55 A C 1.458 178.892 177.584 -0.250 0.000 1.185 55 A CA 0.223 52.177 52.037 -0.139 0.000 0.830 55 A CB 0.340 19.227 19.000 -0.189 0.000 1.112 55 A HN 1.180 nan 8.150 nan 0.000 0.508 56 A N 1.514 124.137 122.820 -0.329 0.000 1.978 56 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 56 A C 1.818 178.990 177.584 -0.687 0.000 1.170 56 A CA 1.916 53.630 52.037 -0.537 0.000 0.636 56 A CB -1.027 17.424 19.000 -0.915 0.000 0.810 56 A HN 1.115 nan 8.150 nan 0.000 0.448 57 H N -1.855 116.765 119.070 -0.750 0.000 2.521 57 H HA -0.075 4.480 4.556 -0.001 0.000 0.286 57 H C 1.809 177.040 175.328 -0.162 0.000 1.034 57 H CA 1.363 57.088 56.048 -0.538 0.000 1.278 57 H CB -0.679 28.901 29.762 -0.303 0.000 1.386 57 H HN 0.427 nan 8.280 nan 0.000 0.567 58 c N 1.191 119.535 118.600 -0.428 0.000 2.446 58 c HA 0.029 4.598 4.570 -0.001 0.000 0.279 58 c C 2.961 177.067 174.090 0.026 0.000 1.366 58 c CA 0.159 56.371 56.329 -0.195 0.000 1.763 58 c CB -0.894 41.459 42.510 -0.262 0.000 1.929 58 c HN 0.534 nan 8.230 nan 0.000 0.509 59 L N -1.023 120.224 121.223 0.039 0.000 2.456 59 L HA -0.105 4.234 4.340 -0.001 0.000 0.224 59 L C 0.776 177.784 176.870 0.231 0.000 1.148 59 L CA 1.113 56.035 54.840 0.136 0.000 0.825 59 L CB -0.573 41.595 42.059 0.182 0.000 0.937 59 L HN 0.488 nan 8.230 nan 0.000 0.450 60 Y N 0.942 121.236 120.300 -0.009 0.000 2.994 60 Y HA 0.348 4.894 4.550 -0.007 0.000 0.393 60 Y C 1.336 177.218 175.900 -0.029 0.000 1.118 60 Y CA -1.130 56.979 58.100 0.015 0.000 1.906 60 Y CB -0.355 38.138 38.460 0.055 0.000 1.925 60 Y HN 0.074 nan 8.280 nan 0.000 0.446 61 A N 0.977 123.588 122.820 -0.347 0.000 2.624 61 A HA -0.161 4.158 4.320 -0.001 0.000 0.231 61 A C 1.686 179.249 177.584 -0.034 0.000 1.034 61 A CA 0.340 52.180 52.037 -0.328 0.000 0.754 61 A CB 0.297 18.910 19.000 -0.646 0.000 0.953 61 A HN 0.808 nan 8.150 nan 0.000 0.509 62 K N 1.070 121.454 120.400 -0.025 0.000 2.009 62 K HA -0.108 4.211 4.320 -0.001 0.000 0.210 62 K C 1.002 177.649 176.600 0.078 0.000 1.049 62 K CA 1.811 58.109 56.287 0.018 0.000 0.929 62 K CB 0.015 32.513 32.500 -0.003 0.000 0.714 62 K HN 0.734 nan 8.250 nan 0.000 0.440 63 R N -0.964 119.601 120.500 0.108 0.000 2.698 63 R HA 0.338 4.677 4.340 -0.001 0.000 0.275 63 R C -1.725 174.727 176.300 0.253 0.000 1.001 63 R CA -0.760 55.405 56.100 0.109 0.000 0.896 63 R CB 1.289 31.602 30.300 0.021 0.000 1.218 63 R HN 0.120 nan 8.270 nan 0.000 0.462 64 F N -0.468 119.551 119.950 0.115 0.000 2.693 64 F HA 0.605 5.131 4.527 -0.002 0.000 0.309 64 F C -1.568 174.311 175.800 0.131 0.000 1.129 64 F CA -1.067 57.048 58.000 0.192 0.000 0.948 64 F CB 1.324 40.567 39.000 0.404 0.000 1.315 64 F HN 0.264 nan 8.300 nan 0.000 0.447 65 K N 1.062 121.613 120.400 0.252 0.000 2.352 65 K HA 0.834 5.154 4.320 -0.001 0.000 0.240 65 K C -1.669 175.084 176.600 0.255 0.000 1.017 65 K CA -1.339 55.021 56.287 0.121 0.000 0.851 65 K CB 2.729 35.276 32.500 0.079 0.000 1.261 65 K HN 0.513 nan 8.250 nan 0.000 0.451 66 V N 1.531 121.553 119.914 0.180 0.000 2.459 66 V HA 0.413 4.532 4.120 -0.001 0.000 0.295 66 V C -0.552 175.619 176.094 0.128 0.000 1.029 66 V CA -0.769 61.628 62.300 0.162 0.000 0.874 66 V CB 1.433 33.349 31.823 0.155 0.000 0.985 66 V HN 0.606 nan 8.190 nan 0.000 0.438 67 R N 3.480 124.027 120.500 0.078 0.000 2.445 67 R HA 0.785 5.124 4.340 -0.001 0.000 0.308 67 R C -0.881 175.459 176.300 0.066 0.000 0.961 67 R CA -0.406 55.732 56.100 0.064 0.000 0.862 67 R CB 1.796 32.094 30.300 -0.002 0.000 1.144 67 R HN 0.695 nan 8.270 nan 0.000 0.447 68 V N 1.267 121.234 119.914 0.088 0.000 2.960 68 V HA 0.838 4.957 4.120 -0.001 0.000 0.315 68 V C 0.684 176.816 176.094 0.064 0.000 1.087 68 V CA 0.009 62.354 62.300 0.075 0.000 0.982 68 V CB 1.519 33.382 31.823 0.068 0.000 1.039 68 V HN 0.943 nan 8.190 nan 0.000 0.437 69 G N 1.112 109.941 108.800 0.047 0.000 2.162 69 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.260 69 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.260 69 G C -0.054 174.872 174.900 0.043 0.000 0.976 69 G CA 0.559 45.676 45.100 0.029 0.000 0.655 69 G HN 1.207 nan 8.290 nan 0.000 0.533 70 D N -0.479 119.969 120.400 0.081 0.000 2.225 70 D HA 0.575 5.214 4.640 -0.001 0.000 0.248 70 D C 1.417 177.880 176.300 0.272 0.000 1.096 70 D CA -0.624 53.444 54.000 0.114 0.000 0.863 70 D CB 0.536 41.350 40.800 0.022 0.000 1.156 70 D HN 0.267 nan 8.370 nan 0.000 0.450 71 R N 2.380 123.005 120.500 0.209 0.000 2.453 71 R HA 0.178 4.518 4.340 -0.001 0.000 0.233 71 R C 0.068 176.528 176.300 0.266 0.000 0.895 71 R CA -0.142 56.081 56.100 0.205 0.000 1.028 71 R CB 0.487 30.813 30.300 0.043 0.000 1.255 71 R HN 0.429 nan 8.270 nan 0.000 0.571 72 N N 0.573 119.402 118.700 0.214 0.000 2.594 72 N HA -0.000 4.739 4.740 -0.001 0.000 0.280 72 N C 0.335 175.894 175.510 0.082 0.000 1.156 72 N CA -0.033 53.113 53.050 0.160 0.000 0.831 72 N CB 1.334 39.869 38.487 0.080 0.000 1.379 72 N HN -0.087 nan 8.380 nan 0.000 0.536 73 T N -0.328 114.254 114.554 0.046 0.000 3.155 73 T HA -0.033 4.316 4.350 -0.001 0.000 0.264 73 T C 0.891 175.581 174.700 -0.018 0.000 1.160 73 T CA 0.749 62.813 62.100 -0.059 0.000 1.075 73 T CB 0.002 68.783 68.868 -0.145 0.000 0.921 73 T HN 0.503 nan 8.240 nan 0.000 0.533 74 E N 1.477 121.685 120.200 0.014 0.000 2.371 74 E HA 0.033 4.382 4.350 -0.001 0.000 0.194 74 E C 0.878 177.482 176.600 0.007 0.000 1.012 74 E CA 0.404 56.811 56.400 0.012 0.000 0.860 74 E CB 0.090 29.803 29.700 0.022 0.000 0.811 74 E HN 0.886 nan 8.360 nan 0.000 0.502 75 Q N 0.200 120.004 119.800 0.007 0.000 2.327 75 Q HA 0.394 4.733 4.340 -0.001 0.000 0.265 75 Q C -1.291 174.710 176.000 0.002 0.000 0.993 75 Q CA -0.606 55.199 55.803 0.004 0.000 0.885 75 Q CB 1.101 29.843 28.738 0.007 0.000 1.379 75 Q HN -0.288 nan 8.270 nan 0.000 0.408 76 E N 1.342 121.540 120.200 -0.003 0.000 2.417 76 E HA -0.040 4.310 4.350 -0.001 0.000 0.261 76 E C 0.039 176.639 176.600 -0.000 0.000 1.000 76 E CA 0.491 56.888 56.400 -0.004 0.000 0.919 76 E CB 0.899 30.595 29.700 -0.007 0.000 0.955 76 E HN 0.643 nan 8.360 nan 0.000 0.455 77 E N 1.474 121.675 120.200 0.002 0.000 2.290 77 E HA 0.194 4.543 4.350 -0.001 0.000 0.197 77 E C 1.005 177.604 176.600 -0.000 0.000 0.948 77 E CA 0.886 57.287 56.400 0.002 0.000 0.895 77 E CB 0.696 30.400 29.700 0.006 0.000 0.865 77 E HN 0.676 nan 8.360 nan 0.000 0.486 78 G N -0.939 107.860 108.800 -0.001 0.000 2.699 78 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.198 78 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.198 78 G C 1.181 176.081 174.900 -0.000 0.000 1.033 78 G CA 0.040 45.139 45.100 -0.002 0.000 0.728 78 G HN 0.368 nan 8.290 nan 0.000 0.484 79 G N 0.678 109.479 108.800 0.003 0.000 2.920 79 G HA2 0.414 4.373 3.960 -0.001 0.000 0.208 79 G HA3 0.414 4.373 3.960 -0.001 0.000 0.208 79 G C 0.488 175.397 174.900 0.016 0.000 1.159 79 G CA 0.919 46.024 45.100 0.007 0.000 0.784 79 G HN 0.545 nan 8.290 nan 0.000 0.535 80 E N -0.062 120.146 120.200 0.014 0.000 2.392 80 E HA 0.588 4.937 4.350 -0.001 0.000 0.259 80 E C 0.050 176.665 176.600 0.025 0.000 1.108 80 E CA 0.240 56.653 56.400 0.021 0.000 0.916 80 E CB 1.297 31.002 29.700 0.009 0.000 0.989 80 E HN 0.197 nan 8.360 nan 0.000 0.432 81 A N 1.299 124.149 122.820 0.050 0.000 2.513 81 A HA 0.497 4.817 4.320 -0.001 0.000 0.296 81 A C -1.253 176.389 177.584 0.097 0.000 1.052 81 A CA -0.748 51.320 52.037 0.051 0.000 0.714 81 A CB 1.133 20.196 19.000 0.106 0.000 1.279 81 A HN 0.322 nan 8.150 nan 0.000 0.397 82 V N 3.615 123.528 119.914 -0.001 0.000 2.539 82 V HA 0.513 4.632 4.120 -0.001 0.000 0.292 82 V C -0.236 175.801 176.094 -0.094 0.000 1.045 82 V CA -0.315 61.994 62.300 0.016 0.000 0.945 82 V CB 1.426 33.239 31.823 -0.015 0.000 0.993 82 V HN 0.888 nan 8.190 nan 0.000 0.464 83 H N 2.639 121.708 119.070 -0.003 0.000 2.759 83 H HA 0.415 4.970 4.556 -0.002 0.000 0.354 83 H C -0.801 174.518 175.328 -0.016 0.000 1.074 83 H CA -0.631 55.411 56.048 -0.011 0.000 1.226 83 H CB 2.318 32.076 29.762 -0.007 0.000 1.648 83 H HN 0.688 nan 8.280 nan 0.000 0.529 84 E N 1.772 122.006 120.200 0.055 0.000 2.319 84 E HA 0.269 4.619 4.350 -0.001 0.000 0.268 84 E C -0.292 176.303 176.600 -0.008 0.000 1.050 84 E CA -0.858 55.537 56.400 -0.008 0.000 0.878 84 E CB 2.147 31.826 29.700 -0.035 0.000 1.066 84 E HN 0.142 nan 8.360 nan 0.000 0.406 85 V N 2.334 122.188 119.914 -0.101 0.000 2.432 85 V HA 0.002 4.121 4.120 -0.001 0.000 0.275 85 V C 1.218 177.263 176.094 -0.083 0.000 1.043 85 V CA 0.129 62.364 62.300 -0.107 0.000 0.925 85 V CB 1.170 32.829 31.823 -0.274 0.000 0.985 85 V HN 0.817 nan 8.190 nan 0.000 0.466 86 E N 3.580 123.756 120.200 -0.041 0.000 2.127 86 E HA 0.086 4.435 4.350 -0.001 0.000 0.191 86 E C -0.195 176.386 176.600 -0.031 0.000 0.964 86 E CA 0.700 57.077 56.400 -0.038 0.000 0.832 86 E CB 0.783 30.461 29.700 -0.037 0.000 0.790 86 E HN 0.568 nan 8.360 nan 0.000 0.465 87 V N 1.441 121.349 119.914 -0.011 0.000 2.733 87 V HA 0.304 4.423 4.120 -0.001 0.000 0.306 87 V C -0.648 175.488 176.094 0.069 0.000 1.084 87 V CA -0.978 61.335 62.300 0.022 0.000 0.905 87 V CB 1.887 33.728 31.823 0.029 0.000 1.010 87 V HN -0.124 nan 8.190 nan 0.000 0.424 88 V N 5.590 125.556 119.914 0.087 0.000 2.347 88 V HA 0.479 4.599 4.120 -0.001 0.000 0.280 88 V C -0.142 176.040 176.094 0.147 0.000 1.021 88 V CA -0.212 62.178 62.300 0.152 0.000 0.847 88 V CB 1.408 33.340 31.823 0.181 0.000 0.990 88 V HN 0.724 nan 8.190 nan 0.000 0.444 89 I N 5.455 126.128 120.570 0.171 0.000 2.347 89 I HA 0.395 4.564 4.170 -0.001 0.000 0.283 89 I C 0.345 176.639 176.117 0.295 0.000 1.058 89 I CA -0.294 61.103 61.300 0.162 0.000 1.202 89 I CB 0.683 38.714 38.000 0.052 0.000 1.386 89 I HN 0.461 nan 8.210 nan 0.000 0.475 90 K N 4.035 124.601 120.400 0.276 0.000 2.118 90 K HA 0.246 4.566 4.320 -0.001 0.000 0.267 90 K C 0.048 176.871 176.600 0.371 0.000 0.991 90 K CA -0.762 55.697 56.287 0.287 0.000 0.916 90 K CB 0.892 33.524 32.500 0.220 0.000 1.041 90 K HN 0.439 nan 8.250 nan 0.000 0.455 91 H N 3.975 123.152 119.070 0.179 0.000 3.004 91 H HA -0.034 4.521 4.556 -0.002 0.000 0.316 91 H C 0.763 176.167 175.328 0.127 0.000 1.014 91 H CA 0.517 56.591 56.048 0.043 0.000 1.454 91 H CB 0.761 30.276 29.762 -0.411 0.000 1.472 91 H HN 0.700 nan 8.280 nan 0.000 0.571 92 N N 5.261 124.027 118.700 0.110 0.000 2.149 92 N HA -0.185 4.554 4.740 -0.001 0.000 0.188 92 N C 0.999 176.603 175.510 0.157 0.000 1.019 92 N CA 1.045 54.184 53.050 0.148 0.000 0.857 92 N CB -0.150 38.381 38.487 0.073 0.000 0.997 92 N HN 0.533 nan 8.380 nan 0.000 0.426 93 R N -0.273 120.360 120.500 0.221 0.000 2.363 93 R HA 0.145 4.484 4.340 -0.001 0.000 0.236 93 R C -0.213 175.896 176.300 -0.318 0.000 0.966 93 R CA -0.438 55.451 56.100 -0.350 0.000 1.100 93 R CB -0.345 29.175 30.300 -1.298 0.000 1.125 93 R HN 0.171 nan 8.270 nan 0.000 0.514 94 F N 1.694 121.611 119.950 -0.056 0.000 2.443 94 F HA 0.107 4.635 4.527 0.002 0.000 0.353 94 F C 0.306 176.105 175.800 -0.000 0.000 1.101 94 F CA -0.270 57.744 58.000 0.024 0.000 1.226 94 F CB 0.962 39.990 39.000 0.046 0.000 1.140 94 F HN -0.174 nan 8.300 nan 0.000 0.557 95 T N 3.584 117.475 114.554 -1.105 0.000 2.847 95 T HA 0.318 4.667 4.350 -0.001 0.000 0.291 95 T C 0.430 174.378 174.700 -1.253 0.000 0.998 95 T CA -0.821 60.689 62.100 -0.983 0.000 0.967 95 T CB 1.239 69.874 68.868 -0.388 0.000 0.954 95 T HN 0.794 nan 8.240 nan 0.000 0.441 96 K N 2.030 121.743 120.400 -1.146 0.000 2.160 96 K HA -0.119 4.200 4.320 -0.001 0.000 0.206 96 K C 1.906 178.150 176.600 -0.593 0.000 1.047 96 K CA 1.160 56.966 56.287 -0.800 0.000 0.930 96 K CB 0.068 32.310 32.500 -0.429 0.000 0.720 96 K HN 0.493 nan 8.250 nan 0.000 0.450 97 E N 0.366 120.315 120.200 -0.417 0.000 2.106 97 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 97 E C 1.934 178.391 176.600 -0.239 0.000 0.984 97 E CA 1.816 58.053 56.400 -0.272 0.000 0.806 97 E CB 0.087 29.681 29.700 -0.176 0.000 0.750 97 E HN 0.584 nan 8.360 nan 0.000 0.458 98 T N -4.617 109.794 114.554 -0.238 0.000 2.985 98 T HA 0.041 4.390 4.350 -0.001 0.000 0.254 98 T C 0.448 175.093 174.700 -0.092 0.000 1.021 98 T CA -0.200 61.816 62.100 -0.141 0.000 0.957 98 T CB -0.016 68.817 68.868 -0.059 0.000 1.047 98 T HN 0.096 nan 8.240 nan 0.000 0.511 99 Y N 0.939 121.036 120.300 -0.339 0.000 4.569 99 Y HA -0.141 4.409 4.550 0.001 0.000 0.237 99 Y C 0.223 176.136 175.900 0.022 0.000 1.090 99 Y CA 0.254 58.229 58.100 -0.208 0.000 2.052 99 Y CB -2.092 36.050 38.460 -0.529 0.000 1.621 99 Y HN 0.396 nan 8.280 nan 0.000 0.682 100 D N -0.476 119.988 120.400 0.107 0.000 2.283 100 D HA 0.392 5.031 4.640 -0.001 0.000 0.248 100 D C 0.304 176.789 176.300 0.308 0.000 1.072 100 D CA 0.050 54.146 54.000 0.160 0.000 0.929 100 D CB 0.243 41.133 40.800 0.149 0.000 1.182 100 D HN 0.050 nan 8.370 nan 0.000 0.433 101 F N 0.469 120.488 119.950 0.116 0.000 3.039 101 F HA -0.226 4.300 4.527 -0.002 0.000 0.287 101 F C 0.335 176.136 175.800 0.001 0.000 0.956 101 F CA 0.255 58.200 58.000 -0.092 0.000 0.971 101 F CB -1.060 37.750 39.000 -0.315 0.000 0.943 101 F HN 0.317 nan 8.300 nan 0.000 0.766 102 D N 2.205 122.722 120.400 0.195 0.000 2.619 102 D HA 0.472 5.111 4.640 -0.001 0.000 0.224 102 D C -0.091 176.170 176.300 -0.066 0.000 1.133 102 D CA 0.265 54.359 54.000 0.157 0.000 1.017 102 D CB 0.062 41.070 40.800 0.345 0.000 1.077 102 D HN 0.445 nan 8.370 nan 0.000 0.503 103 I N 0.567 120.998 120.570 -0.230 0.000 2.827 103 I HA 0.699 4.869 4.170 -0.001 0.000 0.298 103 I C -1.928 174.095 176.117 -0.156 0.000 1.235 103 I CA -0.618 60.526 61.300 -0.259 0.000 1.021 103 I CB 1.808 39.457 38.000 -0.585 0.000 1.259 103 I HN 0.208 nan 8.210 nan 0.000 0.427 104 A N 5.787 128.639 122.820 0.053 0.000 2.574 104 A HA 0.754 5.073 4.320 -0.001 0.000 0.297 104 A C -2.059 175.716 177.584 0.319 0.000 1.062 104 A CA -0.482 51.700 52.037 0.243 0.000 0.686 104 A CB 1.901 20.976 19.000 0.126 0.000 1.285 104 A HN 0.434 nan 8.150 nan 0.000 0.403 105 V N 2.350 122.486 119.914 0.370 0.000 2.495 105 V HA 0.508 4.627 4.120 -0.001 0.000 0.298 105 V C -0.595 175.665 176.094 0.276 0.000 1.031 105 V CA -0.379 62.093 62.300 0.287 0.000 0.871 105 V CB 1.508 33.430 31.823 0.165 0.000 0.988 105 V HN 0.721 nan 8.190 nan 0.000 0.432 106 L N 5.299 126.698 121.223 0.294 0.000 2.287 106 L HA 0.629 4.968 4.340 -0.001 0.000 0.287 106 L C 0.076 177.068 176.870 0.203 0.000 1.022 106 L CA -0.511 54.477 54.840 0.246 0.000 0.814 106 L CB 1.468 43.672 42.059 0.242 0.000 1.217 106 L HN 0.573 nan 8.230 nan 0.000 0.420 107 R N 3.718 124.276 120.500 0.095 0.000 2.254 107 R HA 0.574 4.913 4.340 -0.001 0.000 0.318 107 R C -0.921 175.329 176.300 -0.083 0.000 1.031 107 R CA -0.480 55.507 56.100 -0.189 0.000 0.905 107 R CB 0.772 30.956 30.300 -0.194 0.000 1.050 107 R HN 0.587 nan 8.270 nan 0.000 0.456 108 L N 4.820 126.014 121.223 -0.048 0.000 2.375 108 L HA 0.237 4.576 4.340 -0.001 0.000 0.271 108 L C 1.391 178.348 176.870 0.144 0.000 1.107 108 L CA -0.415 54.465 54.840 0.066 0.000 0.806 108 L CB 1.215 43.304 42.059 0.050 0.000 1.146 108 L HN 0.744 nan 8.230 nan 0.000 0.447 109 K N 0.207 120.674 120.400 0.113 0.000 2.057 109 K HA -0.069 4.250 4.320 -0.001 0.000 0.207 109 K C 0.623 177.348 176.600 0.209 0.000 1.049 109 K CA 1.390 57.740 56.287 0.105 0.000 0.931 109 K CB 0.031 32.558 32.500 0.046 0.000 0.714 109 K HN 0.822 nan 8.250 nan 0.000 0.440 110 T N -0.219 114.467 114.554 0.221 0.000 2.885 110 T HA 0.375 4.724 4.350 -0.001 0.000 0.285 110 T C -2.885 171.845 174.700 0.050 0.000 1.019 110 T CA -2.544 59.664 62.100 0.179 0.000 1.010 110 T CB 2.161 71.067 68.868 0.063 0.000 1.022 110 T HN -0.189 nan 8.240 nan 0.000 0.466 111 P HA 0.316 nan 4.420 nan 0.000 0.271 111 P C -0.366 176.719 177.300 -0.359 0.000 1.216 111 P CA -0.469 62.167 63.100 -0.773 0.000 0.776 111 P CB 0.525 31.642 31.700 -0.971 0.000 0.881 112 I N 1.771 122.034 120.570 -0.511 0.000 2.575 112 I HA 0.102 4.271 4.170 -0.001 0.000 0.285 112 I C 0.830 176.662 176.117 -0.474 0.000 1.085 112 I CA 0.319 61.383 61.300 -0.393 0.000 1.403 112 I CB 0.437 38.249 38.000 -0.314 0.000 1.409 112 I HN 0.202 nan 8.210 nan 0.000 0.557 113 T N 6.627 121.025 114.554 -0.260 0.000 2.743 113 T HA 0.387 4.737 4.350 -0.001 0.000 0.292 113 T C -0.187 174.416 174.700 -0.161 0.000 0.972 113 T CA -0.408 61.515 62.100 -0.296 0.000 0.967 113 T CB -0.013 68.780 68.868 -0.125 0.000 0.926 113 T HN 0.055 nan 8.240 nan 0.000 0.459 114 F N 4.297 124.229 119.950 -0.030 0.000 2.506 114 F HA 0.519 5.045 4.527 -0.002 0.000 0.351 114 F C 1.325 177.114 175.800 -0.018 0.000 1.136 114 F CA -0.844 57.143 58.000 -0.022 0.000 1.298 114 F CB 0.267 39.260 39.000 -0.012 0.000 1.145 114 F HN 0.601 nan 8.300 nan 0.000 0.593 115 R N 1.200 121.807 120.500 0.180 0.000 2.944 115 R HA 0.516 4.855 4.340 -0.001 0.000 0.270 115 R C -1.292 175.031 176.300 0.038 0.000 0.989 115 R CA -1.224 54.925 56.100 0.082 0.000 0.853 115 R CB 0.647 30.978 30.300 0.051 0.000 1.430 115 R HN 0.387 nan 8.270 nan 0.000 0.450 116 M N 2.594 122.200 119.600 0.010 0.000 2.261 116 M HA 0.124 4.603 4.480 -0.001 0.000 0.350 116 M C -0.150 176.127 176.300 -0.038 0.000 1.343 116 M CA 1.079 56.365 55.300 -0.023 0.000 1.003 116 M CB -0.435 32.153 32.600 -0.021 0.000 1.848 116 M HN 0.731 nan 8.290 nan 0.000 0.456 117 N N 1.633 120.280 118.700 -0.088 0.000 2.863 117 N HA -0.150 4.589 4.740 -0.001 0.000 0.245 117 N C -1.282 174.164 175.510 -0.107 0.000 1.001 117 N CA 1.067 54.041 53.050 -0.127 0.000 0.901 117 N CB -1.405 37.029 38.487 -0.088 0.000 1.124 117 N HN 0.480 nan 8.380 nan 0.000 0.582 118 V N -0.069 119.814 119.914 -0.052 0.000 2.462 118 V HA 0.848 4.967 4.120 -0.001 0.000 0.288 118 V C -0.057 176.056 176.094 0.032 0.000 1.020 118 V CA -0.248 62.065 62.300 0.022 0.000 0.857 118 V CB 1.681 33.571 31.823 0.110 0.000 1.013 118 V HN 0.382 nan 8.190 nan 0.000 0.431 119 A N 6.703 129.463 122.820 -0.099 0.000 2.605 119 A HA 0.985 5.304 4.320 -0.001 0.000 0.294 119 A C -3.311 174.134 177.584 -0.232 0.000 1.062 119 A CA -1.226 50.601 52.037 -0.350 0.000 0.682 119 A CB 2.360 21.225 19.000 -0.224 0.000 1.278 119 A HN 0.479 nan 8.150 nan 0.000 0.410 120 P HA 0.557 nan 4.420 nan 0.000 0.279 120 P C -0.290 177.058 177.300 0.079 0.000 1.252 120 P CA -0.082 62.961 63.100 -0.096 0.000 0.811 120 P CB 1.506 33.092 31.700 -0.190 0.000 1.035 121 A N 1.226 124.081 122.820 0.059 0.000 2.295 121 A HA 0.484 4.803 4.320 -0.001 0.000 0.318 121 A C 0.037 177.525 177.584 -0.161 0.000 1.134 121 A CA -0.457 51.449 52.037 -0.218 0.000 0.827 121 A CB 0.055 18.776 19.000 -0.466 0.000 1.136 121 A HN 0.624 nan 8.150 nan 0.000 0.493 122 C N 1.359 120.498 119.300 -0.270 0.000 2.539 122 C HA 0.475 4.935 4.460 -0.001 0.000 0.392 122 C C 0.943 175.966 174.990 0.056 0.000 1.269 122 C CA -0.333 58.583 59.018 -0.171 0.000 2.250 122 C CB -0.791 26.663 27.740 -0.477 0.000 2.584 122 C HN 0.754 nan 8.230 nan 0.000 0.589 123 L N 1.251 122.559 121.223 0.142 0.000 2.569 123 L HA 0.449 4.788 4.340 -0.001 0.000 0.247 123 L C 0.451 177.505 176.870 0.308 0.000 1.135 123 L CA -0.334 54.629 54.840 0.206 0.000 0.812 123 L CB 0.427 42.575 42.059 0.149 0.000 1.431 123 L HN 0.660 nan 8.230 nan 0.000 0.499 124 E N -0.320 119.961 120.200 0.134 0.000 2.207 124 E HA 0.233 4.583 4.350 -0.001 0.000 0.270 124 E C 0.143 176.797 176.600 0.091 0.000 0.927 124 E CA -0.708 55.745 56.400 0.090 0.000 0.799 124 E CB 2.260 31.987 29.700 0.046 0.000 1.172 124 E HN 0.343 nan 8.360 nan 0.000 0.404 125 R N 2.109 122.638 120.500 0.049 0.000 2.088 125 R HA -0.198 4.141 4.340 -0.001 0.000 0.232 125 R C 0.776 177.058 176.300 -0.031 0.000 1.136 125 R CA 2.160 58.262 56.100 0.004 0.000 0.926 125 R CB -0.241 30.059 30.300 0.000 0.000 0.837 125 R HN 0.597 nan 8.270 nan 0.000 0.429 126 D N -0.539 119.856 120.400 -0.009 0.000 2.092 126 D HA -0.209 4.430 4.640 -0.001 0.000 0.193 126 D C 1.516 177.793 176.300 -0.038 0.000 0.994 126 D CA 1.386 55.367 54.000 -0.031 0.000 0.828 126 D CB -0.738 40.057 40.800 -0.008 0.000 0.963 126 D HN 0.405 nan 8.370 nan 0.000 0.450 127 W N 1.893 123.087 121.300 -0.177 0.000 2.338 127 W HA -0.146 4.513 4.660 -0.001 0.000 0.304 127 W C 2.358 178.694 176.519 -0.305 0.000 1.212 127 W CA 2.370 59.569 57.345 -0.243 0.000 1.264 127 W CB -0.375 28.924 29.460 -0.269 0.000 1.142 127 W HN -0.014 nan 8.180 nan 0.000 0.512 128 A N 0.328 123.001 122.820 -0.245 0.000 1.883 128 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 128 A C 1.849 179.118 177.584 -0.525 0.000 1.186 128 A CA 2.070 53.815 52.037 -0.486 0.000 0.624 128 A CB -0.961 17.919 19.000 -0.199 0.000 0.822 128 A HN 0.485 nan 8.150 nan 0.000 0.444 129 E N 0.076 120.059 120.200 -0.362 0.000 2.077 129 E HA -0.079 4.270 4.350 -0.001 0.000 0.193 129 E C 1.316 177.682 176.600 -0.390 0.000 0.989 129 E CA 1.157 57.346 56.400 -0.352 0.000 0.800 129 E CB -0.126 29.428 29.700 -0.244 0.000 0.746 129 E HN 0.498 nan 8.360 nan 0.000 0.452 130 S N 0.891 116.362 115.700 -0.383 0.000 2.942 130 S HA 0.040 4.509 4.470 -0.001 0.000 0.244 130 S C 0.731 175.047 174.600 -0.472 0.000 1.011 130 S CA 0.077 58.060 58.200 -0.362 0.000 1.102 130 S CB -0.298 62.743 63.200 -0.265 0.000 0.812 130 S HN 0.294 nan 8.310 nan 0.000 0.486 131 M N -0.736 118.422 119.600 -0.737 0.000 2.757 131 M HA -0.296 4.183 4.480 -0.001 0.000 0.145 131 M C 0.950 176.601 176.300 -1.082 0.000 0.694 131 M CA 1.347 55.918 55.300 -1.215 0.000 0.517 131 M CB -2.212 29.836 32.600 -0.919 0.000 1.912 131 M HN 0.292 nan 8.290 nan 0.000 0.355 132 T N -1.157 112.996 114.554 -0.669 0.000 3.037 132 T HA 0.074 4.423 4.350 -0.001 0.000 0.251 132 T C 0.666 175.196 174.700 -0.283 0.000 1.079 132 T CA 0.268 62.114 62.100 -0.424 0.000 1.067 132 T CB 0.189 68.853 68.868 -0.340 0.000 0.948 132 T HN 0.379 nan 8.240 nan 0.000 0.496 133 Q N 1.315 120.959 119.800 -0.259 0.000 2.524 133 Q HA 0.147 4.486 4.340 -0.001 0.000 0.246 133 Q C 1.410 177.459 176.000 0.082 0.000 1.063 133 Q CA 0.645 56.424 55.803 -0.039 0.000 0.945 133 Q CB 0.589 29.365 28.738 0.063 0.000 1.292 133 Q HN 0.082 nan 8.270 nan 0.000 0.518 134 K N -0.517 119.941 120.400 0.098 0.000 2.025 134 K HA -0.040 4.279 4.320 -0.001 0.000 0.207 134 K C 0.491 177.202 176.600 0.184 0.000 1.049 134 K CA 1.526 57.881 56.287 0.113 0.000 0.933 134 K CB 0.101 32.635 32.500 0.057 0.000 0.714 134 K HN 0.839 nan 8.250 nan 0.000 0.438 135 T N -2.982 111.666 114.554 0.156 0.000 2.865 135 T HA 0.652 5.002 4.350 -0.001 0.000 0.294 135 T C -0.063 174.629 174.700 -0.013 0.000 1.119 135 T CA -0.884 61.235 62.100 0.032 0.000 1.007 135 T CB 2.290 71.153 68.868 -0.009 0.000 1.225 135 T HN 0.128 nan 8.240 nan 0.000 0.515 136 G N -0.414 108.244 108.800 -0.237 0.000 3.015 136 G HA2 0.753 4.713 3.960 -0.001 0.000 0.281 136 G HA3 0.753 4.713 3.960 -0.001 0.000 0.281 136 G C -1.632 173.047 174.900 -0.368 0.000 1.386 136 G CA -1.107 43.786 45.100 -0.345 0.000 0.959 136 G HN 0.880 nan 8.290 nan 0.000 0.522 137 I N -0.047 120.253 120.570 -0.449 0.000 2.533 137 I HA 0.464 4.633 4.170 -0.001 0.000 0.290 137 I C -0.605 175.364 176.117 -0.246 0.000 1.056 137 I CA -0.965 60.205 61.300 -0.218 0.000 1.057 137 I CB 2.272 40.278 38.000 0.010 0.000 1.240 137 I HN 0.336 nan 8.210 nan 0.000 0.423 138 V N 5.644 125.484 119.914 -0.124 0.000 2.815 138 V HA 0.878 4.998 4.120 -0.001 0.000 0.314 138 V C -0.499 175.609 176.094 0.022 0.000 1.064 138 V CA 0.003 62.295 62.300 -0.012 0.000 0.952 138 V CB 2.208 34.096 31.823 0.108 0.000 1.020 138 V HN 0.902 nan 8.190 nan 0.000 0.439 139 S N 3.267 118.996 115.700 0.048 0.000 2.570 139 S HA 1.007 5.476 4.470 -0.001 0.000 0.270 139 S C -0.508 174.076 174.600 -0.026 0.000 1.149 139 S CA -0.084 58.108 58.200 -0.012 0.000 0.837 139 S CB 1.613 64.799 63.200 -0.023 0.000 1.124 139 S HN 2.091 nan 8.310 nan 0.000 0.465 140 G N -0.142 108.580 108.800 -0.131 0.000 2.313 140 G HA2 0.452 4.411 3.960 -0.001 0.000 0.296 140 G HA3 0.452 4.411 3.960 -0.001 0.000 0.296 140 G C -1.220 173.530 174.900 -0.250 0.000 1.356 140 G CA -0.788 44.237 45.100 -0.126 0.000 0.833 140 G HN 0.603 nan 8.290 nan 0.000 0.552 141 F N 1.492 121.436 119.950 -0.010 0.000 2.641 141 F HA 0.392 4.918 4.527 -0.002 0.000 0.302 141 F C 1.885 177.682 175.800 -0.005 0.000 1.098 141 F CA 0.246 58.239 58.000 -0.012 0.000 1.318 141 F CB 0.688 39.679 39.000 -0.014 0.000 1.035 141 F HN 0.655 nan 8.300 nan 0.000 0.551 142 G N 0.500 109.373 108.800 0.122 0.000 2.583 142 G HA2 0.168 4.127 3.960 -0.001 0.000 0.275 142 G HA3 0.168 4.127 3.960 -0.001 0.000 0.275 142 G C 0.164 175.096 174.900 0.053 0.000 1.342 142 G CA -0.756 44.397 45.100 0.088 0.000 1.030 142 G HN 0.146 nan 8.290 nan 0.000 0.520 143 R N -1.094 119.432 120.500 0.044 0.000 2.698 143 R HA 0.105 4.444 4.340 -0.001 0.000 0.266 143 R C 1.371 177.648 176.300 -0.039 0.000 1.026 143 R CA 0.835 56.945 56.100 0.018 0.000 1.102 143 R CB 0.180 30.502 30.300 0.037 0.000 0.978 143 R HN 0.643 nan 8.270 nan 0.000 0.436 144 T N -1.684 112.803 114.554 -0.112 0.000 3.086 144 T HA 0.130 4.480 4.350 -0.001 0.000 0.250 144 T C 0.144 174.503 174.700 -0.569 0.000 1.074 144 T CA 0.059 61.986 62.100 -0.289 0.000 0.988 144 T CB -0.027 68.646 68.868 -0.325 0.000 0.988 144 T HN 0.717 nan 8.240 nan 0.000 0.530 148 K N 1.030 121.484 120.400 0.089 0.000 2.374 148 K HA 0.231 4.551 4.320 -0.001 0.000 0.196 148 K C 0.900 177.548 176.600 0.080 0.000 1.023 148 K CA 0.428 56.756 56.287 0.069 0.000 1.103 148 K CB 1.257 33.785 32.500 0.046 0.000 0.848 148 K HN 0.078 nan 8.250 nan 0.000 0.528 149 G N 1.454 110.323 108.800 0.116 0.000 2.529 149 G HA2 0.033 3.992 3.960 -0.001 0.000 0.277 149 G HA3 0.033 3.992 3.960 -0.001 0.000 0.277 149 G C -0.210 174.737 174.900 0.078 0.000 1.383 149 G CA -0.351 44.817 45.100 0.113 0.000 1.050 149 G HN 0.090 nan 8.290 nan 0.000 0.526 150 R N -1.026 119.516 120.500 0.071 0.000 2.607 150 R HA 0.308 4.647 4.340 -0.001 0.000 0.261 150 R C -0.038 176.297 176.300 0.058 0.000 1.051 150 R CA -0.622 55.514 56.100 0.061 0.000 1.110 150 R CB 0.865 31.198 30.300 0.055 0.000 1.158 150 R HN 0.517 nan 8.270 nan 0.000 0.543 151 Q N 0.592 120.430 119.800 0.065 0.000 2.349 151 Q HA -0.005 4.334 4.340 -0.001 0.000 0.287 151 Q C -0.630 175.419 176.000 0.082 0.000 1.044 151 Q CA 0.694 56.543 55.803 0.078 0.000 0.918 151 Q CB 0.827 29.615 28.738 0.084 0.000 1.242 151 Q HN 0.479 nan 8.270 nan 0.000 0.405 152 S N 1.484 117.245 115.700 0.101 0.000 2.576 152 S HA 0.099 4.569 4.470 -0.001 0.000 0.276 152 S C 0.726 175.436 174.600 0.184 0.000 1.339 152 S CA -0.075 58.188 58.200 0.104 0.000 1.039 152 S CB 0.879 64.119 63.200 0.067 0.000 0.902 152 S HN 0.784 nan 8.310 nan 0.000 0.516 153 T N 3.297 117.940 114.554 0.148 0.000 3.037 153 T HA 0.224 4.573 4.350 -0.001 0.000 0.252 153 T C 0.289 175.145 174.700 0.260 0.000 1.073 153 T CA 0.334 62.532 62.100 0.163 0.000 1.091 153 T CB 0.014 68.934 68.868 0.086 0.000 0.935 153 T HN 0.400 nan 8.240 nan 0.000 0.488 154 R N 1.505 122.119 120.500 0.190 0.000 2.589 154 R HA 0.421 4.760 4.340 -0.001 0.000 0.293 154 R C -0.841 175.370 176.300 -0.147 0.000 0.963 154 R CA -0.994 55.171 56.100 0.109 0.000 0.905 154 R CB 1.296 31.607 30.300 0.019 0.000 1.144 154 R HN 0.156 nan 8.270 nan 0.000 0.459 155 L N 2.685 123.631 121.223 -0.461 0.000 2.462 155 L HA 0.142 4.481 4.340 -0.001 0.000 0.272 155 L C -0.304 176.308 176.870 -0.431 0.000 1.166 155 L CA 0.958 55.230 54.840 -0.947 0.000 0.880 155 L CB 0.122 41.664 42.059 -0.861 0.000 1.142 155 L HN 0.453 nan 8.230 nan 0.000 0.473 156 K N 6.092 126.272 120.400 -0.365 0.000 2.350 156 K HA 0.759 5.078 4.320 -0.001 0.000 0.241 156 K C -0.925 175.581 176.600 -0.157 0.000 0.994 156 K CA -0.850 55.317 56.287 -0.201 0.000 0.839 156 K CB 2.138 34.554 32.500 -0.140 0.000 1.244 156 K HN 0.736 nan 8.250 nan 0.000 0.443 157 M N 0.331 119.870 119.600 -0.101 0.000 2.593 157 M HA 0.627 5.106 4.480 -0.001 0.000 0.290 157 M C -1.583 174.694 176.300 -0.038 0.000 1.244 157 M CA -1.051 54.212 55.300 -0.062 0.000 0.857 157 M CB 2.202 34.771 32.600 -0.052 0.000 1.738 157 M HN 0.498 nan 8.290 nan 0.000 0.461 158 L N 1.240 122.450 121.223 -0.022 0.000 2.493 158 L HA 0.514 4.853 4.340 -0.001 0.000 0.265 158 L C -1.268 175.589 176.870 -0.022 0.000 0.954 158 L CA -0.283 54.548 54.840 -0.015 0.000 0.844 158 L CB 2.707 44.764 42.059 -0.003 0.000 1.302 158 L HN 0.956 nan 8.230 nan 0.000 0.405 159 E N 3.183 123.373 120.200 -0.015 0.000 2.223 159 E HA 0.343 4.692 4.350 -0.001 0.000 0.282 159 E C -0.903 175.676 176.600 -0.035 0.000 1.046 159 E CA -0.285 56.098 56.400 -0.028 0.000 0.857 159 E CB 1.468 31.165 29.700 -0.006 0.000 1.055 159 E HN 0.393 nan 8.360 nan 0.000 0.409 160 V N 2.209 122.075 119.914 -0.080 0.000 2.444 160 V HA 0.457 4.577 4.120 -0.001 0.000 0.294 160 V C -2.582 173.449 176.094 -0.105 0.000 1.022 160 V CA -3.001 59.264 62.300 -0.059 0.000 0.850 160 V CB 1.228 33.032 31.823 -0.031 0.000 0.992 160 V HN 0.476 nan 8.190 nan 0.000 0.426 161 P HA 0.203 nan 4.420 nan 0.000 0.268 161 P C -0.821 176.444 177.300 -0.058 0.000 1.205 161 P CA 0.217 63.301 63.100 -0.026 0.000 0.771 161 P CB 0.134 31.847 31.700 0.020 0.000 0.858 162 Y N 1.066 121.374 120.300 0.014 0.000 2.497 162 Y HA 0.165 4.714 4.550 -0.002 0.000 0.334 162 Y C 0.813 176.677 175.900 -0.061 0.000 1.199 162 Y CA 0.564 58.664 58.100 0.001 0.000 1.425 162 Y CB 0.383 38.814 38.460 -0.048 0.000 1.291 162 Y HN 0.061 nan 8.280 nan 0.000 0.562 163 V N 3.627 123.569 119.914 0.047 0.000 2.417 163 V HA 0.092 4.212 4.120 -0.001 0.000 0.291 163 V C -0.420 175.611 176.094 -0.105 0.000 1.024 163 V CA -1.366 60.840 62.300 -0.158 0.000 0.861 163 V CB 1.598 33.116 31.823 -0.509 0.000 0.985 163 V HN 0.778 nan 8.190 nan 0.000 0.436 164 D N 3.337 123.674 120.400 -0.106 0.000 2.586 164 D HA -0.087 4.552 4.640 -0.001 0.000 0.234 164 D C 1.375 177.631 176.300 -0.073 0.000 1.132 164 D CA 0.446 54.402 54.000 -0.073 0.000 0.860 164 D CB 0.645 41.409 40.800 -0.059 0.000 1.159 164 D HN 0.535 nan 8.370 nan 0.000 0.490 165 R N 3.015 123.488 120.500 -0.045 0.000 2.105 165 R HA -0.201 4.138 4.340 -0.001 0.000 0.239 165 R C 1.340 177.631 176.300 -0.016 0.000 1.135 165 R CA 1.605 57.690 56.100 -0.025 0.000 0.967 165 R CB -0.009 30.277 30.300 -0.023 0.000 0.861 165 R HN 0.553 nan 8.270 nan 0.000 0.442 166 N N -0.263 118.427 118.700 -0.018 0.000 2.135 166 N HA -0.089 4.650 4.740 -0.001 0.000 0.186 166 N C 1.721 177.237 175.510 0.011 0.000 1.027 166 N CA 1.795 54.843 53.050 -0.003 0.000 0.849 166 N CB -0.276 38.208 38.487 -0.006 0.000 1.002 166 N HN 0.188 nan 8.380 nan 0.000 0.425 167 S N 0.670 116.373 115.700 0.005 0.000 2.399 167 S HA -0.135 4.334 4.470 -0.001 0.000 0.231 167 S C 2.380 177.031 174.600 0.084 0.000 1.022 167 S CA 0.908 59.136 58.200 0.046 0.000 0.983 167 S CB -0.762 62.464 63.200 0.044 0.000 0.803 167 S HN 0.551 nan 8.310 nan 0.000 0.480 168 c N 2.456 121.055 118.600 -0.002 0.000 2.436 168 c HA -0.048 4.521 4.570 -0.001 0.000 0.277 168 c C 2.510 176.655 174.090 0.091 0.000 1.241 168 c CA 1.111 57.459 56.329 0.031 0.000 1.721 168 c CB -1.139 41.331 42.510 -0.067 0.000 2.043 168 c HN 0.532 nan 8.230 nan 0.000 0.472 169 K N 0.127 120.560 120.400 0.056 0.000 2.063 169 K HA -0.109 4.210 4.320 -0.001 0.000 0.208 169 K C 1.957 178.595 176.600 0.063 0.000 1.048 169 K CA 1.792 58.116 56.287 0.062 0.000 0.928 169 K CB -0.297 32.228 32.500 0.041 0.000 0.713 169 K HN 0.587 nan 8.250 nan 0.000 0.442 170 L N 0.574 121.833 121.223 0.060 0.000 2.141 170 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 170 L C 2.484 179.388 176.870 0.057 0.000 1.094 170 L CA 1.315 56.184 54.840 0.049 0.000 0.763 170 L CB -0.501 41.585 42.059 0.045 0.000 0.908 170 L HN 0.279 nan 8.230 nan 0.000 0.437 171 S N -1.672 114.088 115.700 0.099 0.000 2.453 171 S HA -0.076 4.393 4.470 -0.001 0.000 0.231 171 S C 1.217 175.851 174.600 0.056 0.000 1.005 171 S CA 0.390 58.639 58.200 0.081 0.000 0.949 171 S CB -0.242 63.051 63.200 0.156 0.000 0.774 171 S HN 0.321 nan 8.310 nan 0.000 0.510 172 S N 0.476 116.228 115.700 0.086 0.000 2.525 172 S HA 0.435 4.904 4.470 -0.001 0.000 0.278 172 S C 0.805 175.429 174.600 0.041 0.000 1.234 172 S CA -0.520 57.750 58.200 0.116 0.000 1.058 172 S CB 1.270 64.584 63.200 0.189 0.000 0.983 172 S HN 0.325 nan 8.310 nan 0.000 0.495 173 S N 3.214 118.902 115.700 -0.020 0.000 2.489 173 S HA 0.218 4.687 4.470 -0.001 0.000 0.228 173 S C -0.308 173.850 174.600 -0.735 0.000 0.995 173 S CA 0.429 58.393 58.200 -0.394 0.000 0.934 173 S CB -0.318 62.542 63.200 -0.567 0.000 0.771 173 S HN 0.676 nan 8.310 nan 0.000 0.522 174 F N 0.536 120.561 119.950 0.125 0.000 2.556 174 F HA 0.482 5.007 4.527 -0.004 0.000 0.327 174 F C 0.128 176.016 175.800 0.147 0.000 1.059 174 F CA -1.642 56.410 58.000 0.088 0.000 0.953 174 F CB 0.489 39.467 39.000 -0.035 0.000 1.227 174 F HN -0.159 nan 8.300 nan 0.000 0.478 175 I N 3.804 124.522 120.570 0.247 0.000 2.662 175 I HA -0.047 4.122 4.170 -0.001 0.000 0.285 175 I C 0.087 176.357 176.117 0.254 0.000 1.161 175 I CA -0.122 61.289 61.300 0.186 0.000 1.415 175 I CB -0.356 37.718 38.000 0.123 0.000 1.385 175 I HN 0.240 nan 8.210 nan 0.000 0.552 176 I N 7.001 127.694 120.570 0.206 0.000 2.281 176 I HA 0.063 4.232 4.170 -0.001 0.000 0.293 176 I C 1.204 177.396 176.117 0.125 0.000 1.085 176 I CA -0.251 61.165 61.300 0.194 0.000 1.257 176 I CB -0.160 37.913 38.000 0.122 0.000 1.430 176 I HN 0.593 nan 8.210 nan 0.000 0.489 177 T N 3.067 117.697 114.554 0.128 0.000 2.726 177 T HA 0.056 4.406 4.350 -0.001 0.000 0.294 177 T C 1.163 175.874 174.700 0.019 0.000 1.013 177 T CA -0.360 61.774 62.100 0.056 0.000 0.996 177 T CB 0.855 69.739 68.868 0.026 0.000 1.016 177 T HN 0.661 nan 8.240 nan 0.000 0.529 178 Q N 0.572 120.351 119.800 -0.034 0.000 2.488 178 Q HA -0.087 4.252 4.340 -0.001 0.000 0.211 178 Q C 0.447 176.382 176.000 -0.109 0.000 0.967 178 Q CA 0.969 56.734 55.803 -0.063 0.000 0.926 178 Q CB -0.258 28.431 28.738 -0.081 0.000 0.992 178 Q HN 0.651 nan 8.270 nan 0.000 0.506 179 N N 0.464 119.081 118.700 -0.139 0.000 2.276 179 N HA 0.233 4.973 4.740 -0.001 0.000 0.212 179 N C -0.262 175.291 175.510 0.072 0.000 1.127 179 N CA 0.332 53.301 53.050 -0.136 0.000 0.834 179 N CB 0.355 38.683 38.487 -0.264 0.000 1.014 179 N HN 0.361 nan 8.380 nan 0.000 0.491 180 M N -0.084 119.572 119.600 0.094 0.000 2.593 180 M HA 0.514 4.993 4.480 -0.001 0.000 0.290 180 M C -1.064 175.357 176.300 0.201 0.000 1.244 180 M CA -1.070 54.310 55.300 0.132 0.000 0.857 180 M CB 2.586 35.247 32.600 0.102 0.000 1.738 180 M HN -0.055 nan 8.290 nan 0.000 0.461 181 F N -1.388 118.563 119.950 0.002 0.000 2.715 181 F HA 0.890 5.416 4.527 -0.001 0.000 0.318 181 F C -1.718 174.082 175.800 -0.000 0.000 1.141 181 F CA -1.100 56.893 58.000 -0.012 0.000 0.950 181 F CB 1.074 40.067 39.000 -0.011 0.000 1.374 181 F HN 0.568 nan 8.300 nan 0.000 0.477 182 c N 1.938 120.621 118.600 0.139 0.000 2.493 182 c HA 1.002 5.571 4.570 -0.001 0.000 0.326 182 c C -0.155 173.974 174.090 0.065 0.000 1.200 182 c CA 0.082 56.406 56.329 -0.010 0.000 1.739 182 c CB 0.661 43.106 42.510 -0.109 0.000 2.300 182 c HN 1.115 nan 8.230 nan 0.000 0.500 183 A N 2.061 124.921 122.820 0.065 0.000 2.604 183 A HA 0.968 5.287 4.320 -0.001 0.000 0.295 183 A C -0.234 177.436 177.584 0.144 0.000 1.067 183 A CA 0.393 52.453 52.037 0.038 0.000 0.683 183 A CB 1.090 20.010 19.000 -0.134 0.000 1.281 183 A HN 2.279 nan 8.150 nan 0.000 0.407 184 G N -0.361 108.502 108.800 0.106 0.000 2.225 184 G HA2 0.368 4.327 3.960 -0.001 0.000 0.203 184 G HA3 0.368 4.327 3.960 -0.001 0.000 0.203 184 G C 1.020 176.051 174.900 0.218 0.000 1.335 184 G CA 0.750 45.954 45.100 0.173 0.000 1.183 184 G HN 2.220 nan 8.290 nan 0.000 0.488 185 T N -0.601 113.937 114.554 -0.028 0.000 2.814 185 T HA -0.243 4.106 4.350 -0.001 0.000 0.264 185 T C 1.247 175.942 174.700 -0.008 0.000 1.050 185 T CA 2.353 64.436 62.100 -0.029 0.000 1.147 185 T CB -0.396 68.463 68.868 -0.015 0.000 0.833 185 T HN 0.748 nan 8.240 nan 0.000 0.498 186 K N 1.618 122.025 120.400 0.011 0.000 2.489 186 K HA -0.037 4.283 4.320 -0.001 0.000 0.278 186 K C 0.177 176.788 176.600 0.018 0.000 1.000 186 K CA -0.047 56.251 56.287 0.018 0.000 1.012 186 K CB 0.315 32.832 32.500 0.029 0.000 0.903 186 K HN 0.200 nan 8.250 nan 0.000 0.485 187 Q N 4.134 123.947 119.800 0.022 0.000 3.184 187 Q HA 0.073 4.412 4.340 -0.001 0.000 0.288 187 Q C -0.955 175.064 176.000 0.033 0.000 1.412 187 Q CA 0.638 56.459 55.803 0.030 0.000 0.991 187 Q CB -0.021 28.743 28.738 0.043 0.000 1.688 187 Q HN 0.516 nan 8.270 nan 0.000 0.554 188 E N 0.915 121.131 120.200 0.028 0.000 2.321 188 E HA 0.503 4.852 4.350 -0.001 0.000 0.278 188 E C -1.347 175.272 176.600 0.031 0.000 0.902 188 E CA -0.550 55.865 56.400 0.025 0.000 0.758 188 E CB 1.988 31.703 29.700 0.025 0.000 1.213 188 E HN 0.134 nan 8.360 nan 0.000 0.426 189 D N 0.326 120.743 120.400 0.028 0.000 2.926 189 D HA 0.362 5.001 4.640 -0.001 0.000 0.272 189 D C -1.541 174.777 176.300 0.031 0.000 1.172 189 D CA -0.264 53.760 54.000 0.039 0.000 0.731 189 D CB 1.094 41.905 40.800 0.018 0.000 1.282 189 D HN 0.475 nan 8.370 nan 0.000 0.430 190 A N 0.062 122.907 122.820 0.041 0.000 2.267 190 A HA 0.750 5.069 4.320 -0.001 0.000 0.271 190 A C 0.242 177.825 177.584 -0.002 0.000 1.131 190 A CA 0.172 52.225 52.037 0.028 0.000 0.818 190 A CB 0.520 19.543 19.000 0.039 0.000 1.118 190 A HN 0.857 nan 8.150 nan 0.000 0.501 191 c N -2.093 116.511 118.600 0.006 0.000 3.276 191 c HA 0.512 5.081 4.570 -0.001 0.000 0.370 191 c C -0.380 173.734 174.090 0.039 0.000 1.624 191 c CA -0.486 55.852 56.329 0.015 0.000 1.179 191 c CB 0.579 43.099 42.510 0.016 0.000 1.909 191 c HN 1.059 nan 8.230 nan 0.000 0.434 192 Q N 0.394 120.227 119.800 0.055 0.000 2.315 192 Q HA 0.394 4.733 4.340 -0.001 0.000 0.289 192 Q C 1.126 177.179 176.000 0.088 0.000 1.044 192 Q CA 1.988 57.841 55.803 0.084 0.000 0.920 192 Q CB 0.349 29.137 28.738 0.084 0.000 1.214 192 Q HN 1.680 nan 8.270 nan 0.000 0.392 193 G N 3.596 112.461 108.800 0.107 0.000 2.279 193 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.223 193 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.223 193 G C 0.451 175.399 174.900 0.081 0.000 1.015 193 G CA 0.232 45.392 45.100 0.101 0.000 0.621 193 G HN 0.746 nan 8.290 nan 0.000 0.506 194 D N 1.467 121.911 120.400 0.074 0.000 2.347 194 D HA 0.177 4.816 4.640 -0.001 0.000 0.213 194 D C 1.350 177.684 176.300 0.057 0.000 0.985 194 D CA 0.857 54.895 54.000 0.064 0.000 0.879 194 D CB 0.053 40.885 40.800 0.053 0.000 0.919 194 D HN 0.438 nan 8.370 nan 0.000 0.526 195 S N -0.446 115.292 115.700 0.063 0.000 2.558 195 S HA 0.305 4.774 4.470 -0.001 0.000 0.291 195 S C 1.617 176.198 174.600 -0.031 0.000 1.306 195 S CA 0.534 58.768 58.200 0.056 0.000 1.056 195 S CB 1.098 64.374 63.200 0.126 0.000 0.836 195 S HN 0.439 nan 8.310 nan 0.000 0.504 196 G N 1.852 110.642 108.800 -0.016 0.000 2.225 196 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.254 196 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.254 196 G C 0.468 175.395 174.900 0.046 0.000 0.988 196 G CA -0.034 45.049 45.100 -0.028 0.000 0.625 196 G HN 1.162 nan 8.290 nan 0.000 0.527 197 G N 0.596 109.440 108.800 0.073 0.000 2.684 197 G HA2 0.527 4.487 3.960 -0.001 0.000 0.255 197 G HA3 0.527 4.487 3.960 -0.001 0.000 0.255 197 G C -2.137 172.865 174.900 0.169 0.000 1.219 197 G CA -0.256 44.912 45.100 0.114 0.000 0.901 197 G HN 0.311 nan 8.290 nan 0.000 0.548 198 P HA 0.153 nan 4.420 nan 0.000 0.280 198 P C -0.706 176.711 177.300 0.195 0.000 1.244 198 P CA -0.034 63.186 63.100 0.199 0.000 0.784 198 P CB 0.934 32.776 31.700 0.237 0.000 0.913 199 H N 3.329 122.465 119.070 0.110 0.000 2.646 199 H HA 0.485 5.040 4.556 -0.001 0.000 0.328 199 H C -1.273 174.076 175.328 0.035 0.000 0.998 199 H CA -0.728 55.331 56.048 0.019 0.000 1.225 199 H CB 1.092 30.792 29.762 -0.102 0.000 1.457 199 H HN 0.197 nan 8.280 nan 0.000 0.505 200 V N 2.597 122.389 119.914 -0.203 0.000 3.001 200 V HA 0.689 4.808 4.120 -0.001 0.000 0.314 200 V C -0.323 175.748 176.094 -0.039 0.000 1.099 200 V CA -0.797 61.471 62.300 -0.052 0.000 0.989 200 V CB 1.902 33.622 31.823 -0.171 0.000 1.040 200 V HN 0.730 nan 8.190 nan 0.000 0.434 201 T N 2.491 117.102 114.554 0.096 0.000 2.824 201 T HA 0.526 4.875 4.350 -0.001 0.000 0.282 201 T C -0.356 174.388 174.700 0.073 0.000 0.993 201 T CA -0.450 61.714 62.100 0.106 0.000 0.967 201 T CB 1.442 70.418 68.868 0.180 0.000 0.960 201 T HN 0.923 nan 8.240 nan 0.000 0.441 202 R N 2.493 122.948 120.500 -0.076 0.000 2.390 202 R HA 0.529 4.868 4.340 -0.001 0.000 0.291 202 R C -1.456 174.854 176.300 0.016 0.000 1.070 202 R CA -0.385 55.513 56.100 -0.337 0.000 1.014 202 R CB 0.399 30.355 30.300 -0.573 0.000 1.007 202 R HN 0.569 nan 8.270 nan 0.000 0.466 203 F N 4.351 124.268 119.950 -0.054 0.000 2.671 203 F HA 0.249 4.775 4.527 -0.001 0.000 0.332 203 F C -0.611 175.242 175.800 0.088 0.000 1.189 203 F CA -0.692 57.351 58.000 0.072 0.000 0.988 203 F CB 1.086 40.216 39.000 0.217 0.000 1.258 203 F HN 0.714 nan 8.300 nan 0.000 0.471 204 K N 5.124 125.249 120.400 -0.459 0.000 3.148 204 K HA -0.249 4.070 4.320 -0.001 0.000 0.267 204 K C -0.315 176.226 176.600 -0.098 0.000 0.996 204 K CA 1.153 57.261 56.287 -0.299 0.000 0.737 204 K CB -1.016 31.302 32.500 -0.303 0.000 1.308 204 K HN 0.866 nan 8.250 nan 0.000 0.470 205 D N -1.983 118.349 120.400 -0.113 0.000 3.076 205 D HA -0.133 4.506 4.640 -0.001 0.000 0.218 205 D C -0.474 175.826 176.300 -0.000 0.000 1.156 205 D CA 1.966 55.937 54.000 -0.049 0.000 0.921 205 D CB -0.954 39.859 40.800 0.022 0.000 1.113 205 D HN 0.435 nan 8.370 nan 0.000 0.418 206 T N 0.409 114.944 114.554 -0.031 0.000 2.807 206 T HA 0.478 4.827 4.350 -0.001 0.000 0.279 206 T C -0.287 174.321 174.700 -0.152 0.000 0.993 206 T CA -0.453 61.639 62.100 -0.014 0.000 0.970 206 T CB 1.112 69.997 68.868 0.028 0.000 0.950 206 T HN -0.120 nan 8.240 nan 0.000 0.441 207 Y N 2.183 122.337 120.300 -0.244 0.000 2.326 207 Y HA 0.576 5.125 4.550 -0.002 0.000 0.337 207 Y C -0.263 175.318 175.900 -0.531 0.000 1.023 207 Y CA -1.153 56.748 58.100 -0.332 0.000 1.143 207 Y CB 0.613 38.697 38.460 -0.626 0.000 1.183 207 Y HN 0.538 nan 8.280 nan 0.000 0.485 208 F N 1.636 121.553 119.950 -0.055 0.000 2.480 208 F HA 0.458 4.984 4.527 -0.002 0.000 0.329 208 F C -0.079 175.692 175.800 -0.048 0.000 1.091 208 F CA -1.297 56.687 58.000 -0.026 0.000 0.972 208 F CB 1.472 40.525 39.000 0.089 0.000 1.150 208 F HN 0.168 nan 8.300 nan 0.000 0.467 209 V N 3.210 123.197 119.914 0.123 0.000 2.470 209 V HA 0.189 4.309 4.120 -0.001 0.000 0.276 209 V C 0.529 176.743 176.094 0.199 0.000 1.040 209 V CA 0.677 63.044 62.300 0.111 0.000 1.008 209 V CB 0.634 32.516 31.823 0.098 0.000 0.990 209 V HN 1.007 nan 8.190 nan 0.000 0.477 210 T N 2.749 117.460 114.554 0.261 0.000 2.975 210 T HA 0.521 4.870 4.350 -0.001 0.000 0.257 210 T C 0.587 175.490 174.700 0.339 0.000 1.003 210 T CA 0.347 62.606 62.100 0.264 0.000 0.932 210 T CB 0.539 69.584 68.868 0.294 0.000 1.087 210 T HN 1.175 nan 8.240 nan 0.000 0.512 211 G N 0.499 109.550 108.800 0.419 0.000 2.623 211 G HA2 0.645 4.604 3.960 -0.001 0.000 0.290 211 G HA3 0.645 4.604 3.960 -0.001 0.000 0.290 211 G C -2.117 173.000 174.900 0.361 0.000 1.437 211 G CA -0.962 44.396 45.100 0.430 0.000 0.798 211 G HN 0.291 nan 8.290 nan 0.000 0.488 212 I N 0.694 121.456 120.570 0.321 0.000 2.436 212 I HA 0.288 4.458 4.170 -0.001 0.000 0.289 212 I C 0.179 176.446 176.117 0.249 0.000 1.010 212 I CA -1.073 60.383 61.300 0.260 0.000 1.098 212 I CB 2.276 40.384 38.000 0.181 0.000 1.266 212 I HN 0.199 nan 8.210 nan 0.000 0.434 213 V N 5.305 125.360 119.914 0.236 0.000 2.539 213 V HA -0.067 4.052 4.120 -0.001 0.000 0.300 213 V C 0.860 176.951 176.094 -0.004 0.000 1.019 213 V CA 0.862 63.188 62.300 0.042 0.000 1.160 213 V CB 0.698 32.572 31.823 0.086 0.000 0.901 213 V HN 0.971 nan 8.190 nan 0.000 0.481 214 S N 4.900 120.494 115.700 -0.178 0.000 3.142 214 S HA 0.378 4.847 4.470 -0.001 0.000 0.223 214 S C -0.005 174.684 174.600 0.149 0.000 0.939 214 S CA 0.154 58.416 58.200 0.102 0.000 0.826 214 S CB 0.499 63.775 63.200 0.128 0.000 0.823 214 S HN 0.897 nan 8.310 nan 0.000 0.612 215 W N -0.405 120.686 121.300 -0.348 0.000 2.826 215 W HA 0.608 5.272 4.660 0.007 0.000 0.410 215 W C -0.546 175.750 176.519 -0.370 0.000 1.128 215 W CA -0.433 56.651 57.345 -0.435 0.000 1.176 215 W CB 0.263 29.187 29.460 -0.893 0.000 1.475 215 W HN 0.563 nan 8.180 nan 0.000 0.588 216 G N 0.126 108.935 108.800 0.016 0.000 2.451 216 G HA2 0.421 4.380 3.960 -0.001 0.000 0.292 216 G HA3 0.421 4.380 3.960 -0.001 0.000 0.292 216 G C -1.952 173.032 174.900 0.139 0.000 1.427 216 G CA -0.897 44.142 45.100 -0.101 0.000 0.792 216 G HN 0.494 nan 8.290 nan 0.000 0.498 220 c N -0.615 117.993 118.600 0.012 0.000 2.686 220 c HA 0.747 5.316 4.570 -0.001 0.000 0.318 220 c C 1.101 175.194 174.090 0.005 0.000 1.160 220 c CA 0.608 56.940 56.329 0.004 0.000 1.396 220 c CB 0.523 43.044 42.510 0.018 0.000 1.924 220 c HN 2.566 nan 8.230 nan 0.000 0.471 221 A N 1.927 124.743 122.820 -0.008 0.000 2.829 221 A HA -0.231 4.088 4.320 -0.001 0.000 0.267 221 A C 1.354 178.924 177.584 -0.023 0.000 1.370 221 A CA 1.816 53.849 52.037 -0.007 0.000 0.900 221 A CB -1.500 17.512 19.000 0.020 0.000 1.044 221 A HN 0.949 nan 8.150 nan 0.000 0.691 222 R N -1.061 119.416 120.500 -0.038 0.000 0.587 222 R HA 0.259 4.598 4.340 -0.001 0.000 0.048 222 R C 2.098 178.346 176.300 -0.087 0.000 0.448 222 R CA 0.754 56.826 56.100 -0.047 0.000 2.164 222 R CB -0.752 29.525 30.300 -0.038 0.000 0.482 222 R HN 1.386 nan 8.270 nan 0.000 0.806 223 G N 1.336 110.021 108.800 -0.192 0.000 2.340 223 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.302 223 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.302 223 G C -0.019 174.658 174.900 -0.372 0.000 1.027 223 G CA 1.364 46.323 45.100 -0.236 0.000 0.695 223 G HN 0.180 nan 8.290 nan 0.000 0.541 224 K N -0.983 119.167 120.400 -0.416 0.000 2.267 224 K HA 0.674 4.993 4.320 -0.001 0.000 0.246 224 K C -0.728 175.531 176.600 -0.569 0.000 0.954 224 K CA -0.782 55.267 56.287 -0.395 0.000 0.824 224 K CB 1.613 34.016 32.500 -0.161 0.000 1.167 224 K HN 0.137 nan 8.250 nan 0.000 0.431 225 Y N -1.202 119.050 120.300 -0.080 0.000 2.686 225 Y HA 0.540 5.089 4.550 -0.002 0.000 0.330 225 Y C 1.027 176.811 175.900 -0.194 0.000 1.082 225 Y CA -1.019 57.022 58.100 -0.097 0.000 1.158 225 Y CB 1.206 39.619 38.460 -0.078 0.000 1.333 225 Y HN 0.656 nan 8.280 nan 0.000 0.519 226 G N 1.306 110.113 108.800 0.012 0.000 2.356 226 G HA2 0.549 4.508 3.960 -0.001 0.000 0.298 226 G HA3 0.549 4.508 3.960 -0.001 0.000 0.298 226 G C -1.013 173.586 174.900 -0.502 0.000 1.145 226 G CA -0.436 44.510 45.100 -0.257 0.000 0.850 226 G HN 0.323 nan 8.290 nan 0.000 0.487 227 I N 1.584 121.604 120.570 -0.916 0.000 2.377 227 I HA 0.378 4.547 4.170 -0.001 0.000 0.293 227 I C -0.929 174.493 176.117 -1.158 0.000 0.987 227 I CA -1.101 59.572 61.300 -1.045 0.000 1.185 227 I CB 1.148 38.111 38.000 -1.728 0.000 1.341 227 I HN 0.368 nan 8.210 nan 0.000 0.455 228 Y N 2.543 122.421 120.300 -0.703 0.000 2.446 228 Y HA 0.364 4.914 4.550 0.000 0.000 0.345 228 Y C 0.823 176.488 175.900 -0.391 0.000 0.984 228 Y CA -0.799 56.918 58.100 -0.639 0.000 1.058 228 Y CB 1.787 39.502 38.460 -1.241 0.000 1.220 228 Y HN 0.441 nan 8.280 nan 0.000 0.455 229 T N 2.427 117.013 114.554 0.053 0.000 2.916 229 T HA 0.066 4.415 4.350 -0.001 0.000 0.303 229 T C -0.037 174.877 174.700 0.356 0.000 1.025 229 T CA -0.502 61.722 62.100 0.206 0.000 1.142 229 T CB 0.214 69.209 68.868 0.211 0.000 0.947 229 T HN 0.413 nan 8.240 nan 0.000 0.544 230 K N 3.599 124.243 120.400 0.407 0.000 2.219 230 K HA 0.245 4.565 4.320 -0.001 0.000 0.280 230 K C 0.976 177.765 176.600 0.315 0.000 1.104 230 K CA -0.332 56.209 56.287 0.423 0.000 0.925 230 K CB -0.122 32.510 32.500 0.220 0.000 1.261 230 K HN 0.363 nan 8.250 nan 0.000 0.445 231 V N 2.954 123.069 119.914 0.335 0.000 2.392 231 V HA -0.279 3.840 4.120 -0.001 0.000 0.249 231 V C 2.160 178.380 176.094 0.210 0.000 1.059 231 V CA 2.421 64.910 62.300 0.316 0.000 1.051 231 V CB -0.757 31.230 31.823 0.273 0.000 0.658 231 V HN 1.001 nan 8.190 nan 0.000 0.455 232 T N -1.464 113.138 114.554 0.079 0.000 3.025 232 T HA -0.075 4.274 4.350 -0.001 0.000 0.270 232 T C 1.560 176.239 174.700 -0.034 0.000 1.126 232 T CA 1.256 63.362 62.100 0.010 0.000 1.105 232 T CB -0.300 68.520 68.868 -0.080 0.000 0.884 232 T HN 0.492 nan 8.240 nan 0.000 0.522 233 A N -0.158 122.589 122.820 -0.121 0.000 2.238 233 A HA 0.520 4.839 4.320 -0.001 0.000 0.210 233 A C 1.084 178.389 177.584 -0.465 0.000 1.179 233 A CA -0.153 51.672 52.037 -0.355 0.000 0.827 233 A CB -0.282 18.355 19.000 -0.605 0.000 0.856 233 A HN 0.523 nan 8.150 nan 0.000 0.488 234 F N -1.331 118.695 119.950 0.127 0.000 2.735 234 F HA 0.287 4.813 4.527 -0.002 0.000 0.308 234 F C 1.167 177.141 175.800 0.291 0.000 1.112 234 F CA -0.542 57.593 58.000 0.225 0.000 1.235 234 F CB 0.466 39.578 39.000 0.187 0.000 1.027 234 F HN 0.010 nan 8.300 nan 0.000 0.528 235 L N 0.387 121.799 121.223 0.315 0.000 2.131 235 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 235 L C 2.089 179.101 176.870 0.238 0.000 1.092 235 L CA 1.733 56.724 54.840 0.251 0.000 0.759 235 L CB -0.784 41.369 42.059 0.157 0.000 0.903 235 L HN 0.019 nan 8.230 nan 0.000 0.435 236 K N -2.316 118.230 120.400 0.243 0.000 2.103 236 K HA -0.191 4.128 4.320 -0.001 0.000 0.204 236 K C 1.885 178.634 176.600 0.248 0.000 1.052 236 K CA 1.062 57.468 56.287 0.199 0.000 0.945 236 K CB -0.543 32.060 32.500 0.172 0.000 0.722 236 K HN 0.315 nan 8.250 nan 0.000 0.443 237 W N 1.037 122.447 121.300 0.183 0.000 2.363 237 W HA -0.081 4.578 4.660 -0.001 0.000 0.296 237 W C 1.365 177.950 176.519 0.110 0.000 1.212 237 W CA 1.285 58.738 57.345 0.179 0.000 1.260 237 W CB 0.002 29.666 29.460 0.341 0.000 1.131 237 W HN -0.052 nan 8.180 nan 0.000 0.530 238 I N 0.331 121.140 120.570 0.399 0.000 2.163 238 I HA -0.303 3.866 4.170 -0.001 0.000 0.240 238 I C 2.096 178.167 176.117 -0.075 0.000 1.081 238 I CA 1.764 63.161 61.300 0.162 0.000 1.353 238 I CB -0.676 37.490 38.000 0.275 0.000 1.054 238 I HN -0.167 nan 8.210 nan 0.000 0.407 239 D N 0.661 121.060 120.400 -0.002 0.000 2.149 239 D HA -0.207 4.432 4.640 -0.001 0.000 0.194 239 D C 2.318 178.535 176.300 -0.139 0.000 1.001 239 D CA 1.316 55.283 54.000 -0.054 0.000 0.849 239 D CB -0.195 40.609 40.800 0.007 0.000 0.939 239 D HN 0.187 nan 8.370 nan 0.000 0.449 240 R N -0.000 120.401 120.500 -0.165 0.000 2.075 240 R HA -0.007 4.332 4.340 -0.001 0.000 0.232 240 R C 2.411 178.513 176.300 -0.329 0.000 1.126 240 R CA 1.114 57.083 56.100 -0.218 0.000 0.963 240 R CB -0.091 30.077 30.300 -0.220 0.000 0.858 240 R HN 0.035 nan 8.270 nan 0.000 0.435 241 S N 0.620 116.014 115.700 -0.511 0.000 2.382 241 S HA -0.126 4.343 4.470 -0.001 0.000 0.228 241 S C 1.779 176.089 174.600 -0.483 0.000 1.027 241 S CA 1.315 59.185 58.200 -0.549 0.000 0.991 241 S CB -0.028 62.702 63.200 -0.784 0.000 0.823 241 S HN 0.287 nan 8.310 nan 0.000 0.469 242 M N 0.382 119.628 119.600 -0.589 0.000 2.506 242 M HA 0.094 4.573 4.480 -0.001 0.000 0.260 242 M C 1.775 177.851 176.300 -0.372 0.000 1.104 242 M CA 0.775 55.506 55.300 -0.948 0.000 1.112 242 M CB -0.101 32.035 32.600 -0.774 0.000 1.401 242 M HN 0.065 nan 8.290 nan 0.000 0.473 243 K N 0.284 120.554 120.400 -0.216 0.000 2.418 243 K HA 0.020 4.339 4.320 -0.001 0.000 0.195 243 K C 0.698 177.264 176.600 -0.057 0.000 1.035 243 K CA 0.764 56.994 56.287 -0.095 0.000 1.003 243 K CB 0.194 32.645 32.500 -0.082 0.000 0.793 243 K HN 0.404 nan 8.250 nan 0.000 0.494 244 T N 0.000 114.513 114.554 -0.069 0.000 3.816 244 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 244 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 244 T CB 0.000 68.831 68.868 -0.061 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658