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 2w26_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 0.000 176.073 176.117 -0.073 0.000 1.063 16 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 16 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 17 V N 4.984 124.860 119.914 -0.063 0.000 2.394 17 V HA 0.848 4.963 4.120 -0.007 0.000 0.282 17 V C 0.927 176.983 176.094 -0.063 0.000 1.031 17 V CA 0.839 63.078 62.300 -0.102 0.000 0.881 17 V CB 0.802 32.592 31.823 -0.055 0.000 0.982 17 V HN 1.213 nan 8.190 nan 0.000 0.451 18 G N 4.025 112.779 108.800 -0.076 0.000 2.525 18 G HA2 0.322 4.278 3.960 -0.007 0.000 0.248 18 G HA3 0.322 4.278 3.960 -0.007 0.000 0.248 18 G C 0.593 175.471 174.900 -0.036 0.000 1.238 18 G CA -0.266 44.813 45.100 -0.034 0.000 0.926 18 G HN 2.363 nan 8.290 nan 0.000 0.574 19 G N -1.629 107.159 108.800 -0.020 0.000 2.645 19 G HA2 0.277 4.232 3.960 -0.007 0.000 0.246 19 G HA3 0.277 4.232 3.960 -0.007 0.000 0.246 19 G C -0.150 174.732 174.900 -0.030 0.000 1.322 19 G CA 1.386 46.472 45.100 -0.023 0.000 0.898 19 G HN 1.839 nan 8.290 nan 0.000 0.573 20 Q N -0.874 118.902 119.800 -0.039 0.000 2.495 20 Q HA 0.597 4.933 4.340 -0.007 0.000 0.287 20 Q C -0.432 175.528 176.000 -0.067 0.000 1.078 20 Q CA -0.895 54.882 55.803 -0.044 0.000 0.793 20 Q CB 2.249 30.967 28.738 -0.033 0.000 1.459 20 Q HN 0.747 nan 8.270 nan 0.000 0.422 21 E N 0.394 120.553 120.200 -0.068 0.000 2.360 21 E HA 0.103 4.449 4.350 -0.007 0.000 0.269 21 E C -0.934 175.604 176.600 -0.104 0.000 1.022 21 E CA -0.359 55.986 56.400 -0.091 0.000 0.887 21 E CB 0.669 30.328 29.700 -0.069 0.000 0.990 21 E HN 0.498 nan 8.360 nan 0.000 0.426 22 c N 5.964 124.477 118.600 -0.145 0.000 2.566 22 c HA 0.189 4.755 4.570 -0.007 0.000 0.393 22 c C 0.386 174.397 174.090 -0.132 0.000 1.309 22 c CA -0.728 55.508 56.329 -0.155 0.000 1.801 22 c CB -0.605 41.777 42.510 -0.213 0.000 2.493 22 c HN 0.567 nan 8.230 nan 0.000 0.575 23 K N 1.836 122.169 120.400 -0.112 0.000 2.102 23 K HA 0.165 4.481 4.320 -0.007 0.000 0.244 23 K C -0.010 176.524 176.600 -0.110 0.000 1.021 23 K CA -0.453 55.779 56.287 -0.091 0.000 0.913 23 K CB 0.340 32.798 32.500 -0.069 0.000 1.062 23 K HN 0.641 nan 8.250 nan 0.000 0.485 24 D N 0.092 120.439 120.400 -0.087 0.000 2.570 24 D HA 0.058 4.694 4.640 -0.007 0.000 0.243 24 D C 0.972 177.202 176.300 -0.117 0.000 1.171 24 D CA 2.100 56.046 54.000 -0.090 0.000 0.879 24 D CB -0.109 40.654 40.800 -0.062 0.000 1.143 24 D HN 0.660 nan 8.370 nan 0.000 0.511 25 G N 3.327 112.034 108.800 -0.156 0.000 2.179 25 G HA2 -0.344 3.612 3.960 -0.007 0.000 0.260 25 G HA3 -0.344 3.612 3.960 -0.007 0.000 0.260 25 G C 0.984 175.711 174.900 -0.288 0.000 0.977 25 G CA 0.516 45.497 45.100 -0.198 0.000 0.641 25 G HN 0.600 nan 8.290 nan 0.000 0.533 26 E N -1.053 118.972 120.200 -0.293 0.000 2.230 26 E HA 0.100 4.445 4.350 -0.007 0.000 0.192 26 E C 0.843 177.086 176.600 -0.596 0.000 0.987 26 E CA 1.114 57.302 56.400 -0.353 0.000 0.841 26 E CB 0.137 29.701 29.700 -0.226 0.000 0.783 26 E HN 0.536 nan 8.360 nan 0.000 0.481 27 c N 1.793 119.998 118.600 -0.658 0.000 3.290 27 c HA 0.224 4.789 4.570 -0.007 0.000 0.206 27 c C -1.500 171.969 174.090 -1.035 0.000 1.639 27 c CA -1.117 54.656 56.329 -0.927 0.000 1.408 27 c CB 0.081 42.318 42.510 -0.456 0.000 2.197 27 c HN 0.288 nan 8.230 nan 0.000 0.508 28 P HA -0.099 nan 4.420 nan 0.000 0.225 28 P C 0.771 177.790 177.300 -0.467 0.000 1.148 28 P CA 1.323 64.001 63.100 -0.702 0.000 0.779 28 P CB 0.001 31.368 31.700 -0.554 0.000 0.780 29 W N -0.580 120.666 121.300 -0.089 0.000 3.256 29 W HA 0.410 5.065 4.660 -0.008 0.000 0.269 29 W C 0.637 177.150 176.519 -0.010 0.000 1.310 29 W CA -0.713 56.600 57.345 -0.053 0.000 1.673 29 W CB -1.509 27.918 29.460 -0.055 0.000 1.115 29 W HN -0.126 nan 8.180 nan 0.000 0.686 30 Q N 2.560 122.341 119.800 -0.032 0.000 2.311 30 Q HA 0.461 4.796 4.340 -0.007 0.000 0.272 30 Q C -0.408 175.647 176.000 0.092 0.000 1.012 30 Q CA 0.350 56.193 55.803 0.066 0.000 0.891 30 Q CB 0.963 29.688 28.738 -0.021 0.000 1.201 30 Q HN 0.255 nan 8.270 nan 0.000 0.391 31 A N 3.839 126.728 122.820 0.115 0.000 2.413 31 A HA 0.765 5.080 4.320 -0.007 0.000 0.307 31 A C -1.892 175.737 177.584 0.074 0.000 1.087 31 A CA -0.744 51.348 52.037 0.092 0.000 0.750 31 A CB 1.415 20.466 19.000 0.085 0.000 1.296 31 A HN 0.680 nan 8.150 nan 0.000 0.423 32 L N 1.919 123.159 121.223 0.029 0.000 2.376 32 L HA 0.592 4.927 4.340 -0.007 0.000 0.275 32 L C -1.261 175.531 176.870 -0.130 0.000 0.987 32 L CA -0.307 54.498 54.840 -0.057 0.000 0.828 32 L CB 1.277 43.266 42.059 -0.116 0.000 1.249 32 L HN 0.615 nan 8.230 nan 0.000 0.409 33 L N 6.461 127.502 121.223 -0.303 0.000 2.319 33 L HA 0.491 4.827 4.340 -0.007 0.000 0.280 33 L C 0.021 176.632 176.870 -0.431 0.000 1.099 33 L CA -0.417 54.188 54.840 -0.392 0.000 0.828 33 L CB 0.747 42.285 42.059 -0.868 0.000 1.150 33 L HN 0.636 nan 8.230 nan 0.000 0.442 34 I N 0.101 120.697 120.570 0.044 0.000 2.509 34 I HA 0.492 4.658 4.170 -0.007 0.000 0.293 34 I C -0.319 176.092 176.117 0.490 0.000 1.020 34 I CA -0.953 60.477 61.300 0.217 0.000 1.088 34 I CB 1.825 39.878 38.000 0.088 0.000 1.267 34 I HN 0.563 nan 8.210 nan 0.000 0.430 35 N N 4.283 123.275 118.700 0.486 0.000 2.332 35 N HA 0.059 4.795 4.740 -0.007 0.000 0.282 35 N C 0.776 176.374 175.510 0.147 0.000 1.288 35 N CA -0.183 53.022 53.050 0.258 0.000 0.949 35 N CB 0.139 38.641 38.487 0.026 0.000 1.108 35 N HN 0.680 nan 8.380 nan 0.000 0.542 36 E N -0.568 119.677 120.200 0.075 0.000 2.268 36 E HA -0.185 4.160 4.350 -0.007 0.000 0.195 36 E C 0.300 176.922 176.600 0.035 0.000 0.995 36 E CA 1.137 57.565 56.400 0.046 0.000 0.836 36 E CB -0.676 29.037 29.700 0.022 0.000 0.763 36 E HN 0.823 nan 8.360 nan 0.000 0.491 37 E N 0.953 121.176 120.200 0.038 0.000 2.476 37 E HA 0.094 4.439 4.350 -0.007 0.000 0.191 37 E C -0.275 176.345 176.600 0.034 0.000 1.064 37 E CA -0.135 56.282 56.400 0.029 0.000 0.866 37 E CB -0.441 29.274 29.700 0.025 0.000 0.952 37 E HN 0.296 nan 8.360 nan 0.000 0.492 38 N N 1.389 120.118 118.700 0.049 0.000 2.741 38 N HA -0.215 4.520 4.740 -0.007 0.000 0.250 38 N C -0.608 174.920 175.510 0.030 0.000 1.115 38 N CA 0.307 53.380 53.050 0.038 0.000 0.724 38 N CB -0.549 37.945 38.487 0.012 0.000 1.090 38 N HN 0.302 nan 8.380 nan 0.000 0.558 39 E N 0.308 120.548 120.200 0.066 0.000 2.166 39 E HA 0.435 4.781 4.350 -0.007 0.000 0.275 39 E C 0.423 177.092 176.600 0.116 0.000 0.941 39 E CA -0.549 55.887 56.400 0.061 0.000 0.784 39 E CB 1.023 30.766 29.700 0.071 0.000 1.115 39 E HN 0.283 nan 8.360 nan 0.000 0.399 40 G N 2.846 111.653 108.800 0.011 0.000 2.406 40 G HA2 0.234 4.189 3.960 -0.007 0.000 0.251 40 G HA3 0.234 4.189 3.960 -0.007 0.000 0.251 40 G C -0.005 174.941 174.900 0.077 0.000 1.271 40 G CA -0.229 44.844 45.100 -0.045 0.000 0.859 40 G HN 0.641 nan 8.290 nan 0.000 0.540 41 F N -1.007 118.926 119.950 -0.029 0.000 2.834 41 F HA 0.556 5.079 4.527 -0.007 0.000 0.332 41 F C 0.309 176.093 175.800 -0.027 0.000 1.056 41 F CA -1.206 56.783 58.000 -0.019 0.000 1.178 41 F CB 0.227 39.209 39.000 -0.029 0.000 1.037 41 F HN 0.493 nan 8.300 nan 0.000 0.580 42 c N 0.645 118.875 118.600 -0.616 0.000 3.288 42 c HA 0.796 5.362 4.570 -0.007 0.000 0.318 42 c C 0.683 174.589 174.090 -0.307 0.000 1.356 42 c CA -0.518 55.577 56.329 -0.390 0.000 1.359 42 c CB 1.187 43.410 42.510 -0.478 0.000 1.688 42 c HN 0.679 nan 8.230 nan 0.000 0.467 43 G N -0.080 108.636 108.800 -0.139 0.000 2.613 43 G HA2 0.828 4.784 3.960 -0.007 0.000 0.303 43 G HA3 0.828 4.784 3.960 -0.007 0.000 0.303 43 G C -0.332 174.535 174.900 -0.054 0.000 1.312 43 G CA 0.131 45.204 45.100 -0.045 0.000 1.036 43 G HN 1.407 nan 8.290 nan 0.000 0.513 44 G N -2.330 106.484 108.800 0.024 0.000 2.576 44 G HA2 0.541 4.496 3.960 -0.007 0.000 0.290 44 G HA3 0.541 4.496 3.960 -0.007 0.000 0.290 44 G C -1.381 173.589 174.900 0.118 0.000 1.442 44 G CA -0.377 44.754 45.100 0.052 0.000 0.792 44 G HN 0.685 nan 8.290 nan 0.000 0.491 45 T N 0.891 115.530 114.554 0.142 0.000 2.848 45 T HA 0.498 4.844 4.350 -0.007 0.000 0.285 45 T C 0.114 174.923 174.700 0.183 0.000 0.995 45 T CA -0.237 61.976 62.100 0.189 0.000 0.970 45 T CB 1.382 70.356 68.868 0.176 0.000 0.976 45 T HN 0.439 nan 8.240 nan 0.000 0.441 46 I N 3.717 124.411 120.570 0.207 0.000 2.452 46 I HA 0.134 4.300 4.170 -0.007 0.000 0.287 46 I C 1.036 177.264 176.117 0.185 0.000 1.079 46 I CA -0.024 61.389 61.300 0.188 0.000 1.387 46 I CB 0.715 38.825 38.000 0.183 0.000 1.404 46 I HN 0.590 nan 8.210 nan 0.000 0.522 47 L N 5.092 126.437 121.223 0.203 0.000 2.470 47 L HA 0.169 4.504 4.340 -0.007 0.000 0.219 47 L C 0.721 177.723 176.870 0.219 0.000 1.071 47 L CA 0.280 55.234 54.840 0.190 0.000 0.850 47 L CB -0.052 42.128 42.059 0.202 0.000 1.040 47 L HN 0.822 nan 8.230 nan 0.000 0.475 48 S N -2.128 113.749 115.700 0.295 0.000 2.671 48 S HA 0.060 4.526 4.470 -0.007 0.000 0.270 48 S C 0.349 175.143 174.600 0.324 0.000 1.166 48 S CA -0.362 58.058 58.200 0.367 0.000 0.868 48 S CB 0.978 64.389 63.200 0.350 0.000 1.190 48 S HN 0.230 nan 8.310 nan 0.000 0.494 49 E N 0.162 120.457 120.200 0.157 0.000 2.204 49 E HA -0.050 4.295 4.350 -0.007 0.000 0.195 49 E C 0.575 176.875 176.600 -0.501 0.000 0.990 49 E CA 1.249 57.459 56.400 -0.317 0.000 0.821 49 E CB -0.472 28.858 29.700 -0.615 0.000 0.750 49 E HN 0.531 nan 8.360 nan 0.000 0.477 50 F N -0.598 119.288 119.950 -0.106 0.000 2.704 50 F HA 0.288 4.811 4.527 -0.008 0.000 0.304 50 F C -0.165 175.269 175.800 -0.610 0.000 1.094 50 F CA -0.253 57.520 58.000 -0.379 0.000 1.275 50 F CB 0.582 39.263 39.000 -0.532 0.000 1.073 50 F HN -0.135 nan 8.300 nan 0.000 0.586 51 Y N 0.546 120.947 120.300 0.169 0.000 2.409 51 Y HA 0.562 5.107 4.550 -0.008 0.000 0.343 51 Y C -0.218 175.752 175.900 0.116 0.000 0.973 51 Y CA -1.554 56.629 58.100 0.139 0.000 1.064 51 Y CB 1.475 40.016 38.460 0.135 0.000 1.207 51 Y HN -0.335 nan 8.280 nan 0.000 0.452 52 I N 4.538 125.269 120.570 0.268 0.000 2.465 52 I HA 0.296 4.462 4.170 -0.007 0.000 0.291 52 I C -0.941 175.302 176.117 0.209 0.000 1.014 52 I CA -0.908 60.511 61.300 0.199 0.000 1.093 52 I CB 1.741 39.829 38.000 0.147 0.000 1.267 52 I HN 0.446 nan 8.210 nan 0.000 0.431 53 L N 5.979 127.311 121.223 0.182 0.000 2.295 53 L HA 0.720 5.055 4.340 -0.007 0.000 0.285 53 L C -0.048 176.891 176.870 0.115 0.000 1.035 53 L CA 0.654 55.597 54.840 0.170 0.000 0.806 53 L CB 1.581 43.746 42.059 0.176 0.000 1.214 53 L HN 0.794 nan 8.230 nan 0.000 0.426 54 T N 3.028 117.629 114.554 0.079 0.000 2.671 54 T HA 0.808 5.154 4.350 -0.007 0.000 0.300 54 T C -1.300 173.364 174.700 -0.059 0.000 1.238 54 T CA -0.072 62.027 62.100 -0.002 0.000 1.020 54 T CB 1.125 69.961 68.868 -0.054 0.000 1.503 54 T HN 0.883 nan 8.240 nan 0.000 0.497 55 A N 0.637 123.368 122.820 -0.150 0.000 2.327 55 A HA 0.735 5.051 4.320 -0.007 0.000 0.283 55 A C 1.501 178.878 177.584 -0.344 0.000 1.127 55 A CA 0.246 52.153 52.037 -0.217 0.000 0.810 55 A CB 0.305 19.172 19.000 -0.221 0.000 1.066 55 A HN 1.227 nan 8.150 nan 0.000 0.492 56 A N 1.150 123.722 122.820 -0.413 0.000 1.933 56 A HA -0.167 4.148 4.320 -0.007 0.000 0.218 56 A C 1.836 178.999 177.584 -0.701 0.000 1.175 56 A CA 1.843 53.549 52.037 -0.552 0.000 0.628 56 A CB -1.046 17.546 19.000 -0.681 0.000 0.814 56 A HN 1.112 nan 8.150 nan 0.000 0.444 57 H N -1.501 117.044 119.070 -0.875 0.000 2.489 57 H HA -0.100 4.451 4.556 -0.008 0.000 0.293 57 H C 1.871 177.134 175.328 -0.108 0.000 1.066 57 H CA 1.472 57.247 56.048 -0.455 0.000 1.305 57 H CB -0.847 28.681 29.762 -0.391 0.000 1.386 57 H HN 0.416 nan 8.280 nan 0.000 0.551 58 c N 1.240 119.463 118.600 -0.628 0.000 2.432 58 c HA -0.002 4.564 4.570 -0.007 0.000 0.280 58 c C 2.990 176.957 174.090 -0.204 0.000 1.353 58 c CA 0.300 56.412 56.329 -0.361 0.000 1.766 58 c CB -0.992 41.276 42.510 -0.403 0.000 1.924 58 c HN 0.518 nan 8.230 nan 0.000 0.509 59 L N -1.120 119.911 121.223 -0.320 0.000 2.456 59 L HA -0.103 4.233 4.340 -0.007 0.000 0.224 59 L C 0.607 177.257 176.870 -0.366 0.000 1.148 59 L CA 0.950 55.584 54.840 -0.344 0.000 0.825 59 L CB -0.532 41.304 42.059 -0.370 0.000 0.937 59 L HN 0.389 nan 8.230 nan 0.000 0.450 60 Y N 0.890 121.162 120.300 -0.045 0.000 2.903 60 Y HA 0.394 4.944 4.550 0.001 0.000 0.387 60 Y C 1.146 177.025 175.900 -0.036 0.000 1.189 60 Y CA -1.223 56.875 58.100 -0.003 0.000 1.856 60 Y CB -0.809 37.677 38.460 0.043 0.000 1.917 60 Y HN 0.005 nan 8.280 nan 0.000 0.448 61 A N 0.750 123.357 122.820 -0.355 0.000 2.592 61 A HA 0.135 4.451 4.320 -0.007 0.000 0.250 61 A C 1.753 179.315 177.584 -0.036 0.000 1.017 61 A CA 0.901 52.726 52.037 -0.353 0.000 0.794 61 A CB -0.084 18.417 19.000 -0.833 0.000 0.917 61 A HN 0.749 nan 8.150 nan 0.000 0.515 62 K N 2.126 122.520 120.400 -0.009 0.000 1.991 62 K HA 0.154 4.469 4.320 -0.007 0.000 0.212 62 K C 1.352 178.009 176.600 0.095 0.000 1.049 62 K CA 2.521 58.834 56.287 0.044 0.000 0.932 62 K CB -0.921 31.589 32.500 0.017 0.000 0.717 62 K HN 1.848 nan 8.250 nan 0.000 0.441 63 R N -0.045 120.503 120.500 0.079 0.000 2.494 63 R HA 0.707 5.043 4.340 -0.007 0.000 0.305 63 R C -0.395 176.003 176.300 0.164 0.000 0.959 63 R CA -0.367 55.760 56.100 0.045 0.000 0.864 63 R CB 0.053 30.346 30.300 -0.012 0.000 1.159 63 R HN 1.008 nan 8.270 nan 0.000 0.446 64 F N -0.875 119.119 119.950 0.072 0.000 2.645 64 F HA 0.786 5.308 4.527 -0.008 0.000 0.310 64 F C -0.432 175.436 175.800 0.114 0.000 1.102 64 F CA -1.371 56.724 58.000 0.159 0.000 0.952 64 F CB 1.729 40.950 39.000 0.368 0.000 1.326 64 F HN 0.525 nan 8.300 nan 0.000 0.456 65 K N 0.748 121.304 120.400 0.260 0.000 2.331 65 K HA 0.838 5.154 4.320 -0.007 0.000 0.238 65 K C -1.712 175.028 176.600 0.233 0.000 1.058 65 K CA -1.368 54.995 56.287 0.125 0.000 0.871 65 K CB 2.664 35.203 32.500 0.063 0.000 1.292 65 K HN 0.486 nan 8.250 nan 0.000 0.470 66 V N 1.562 121.573 119.914 0.162 0.000 2.409 66 V HA 0.379 4.494 4.120 -0.007 0.000 0.291 66 V C -0.488 175.678 176.094 0.120 0.000 1.020 66 V CA -0.800 61.587 62.300 0.146 0.000 0.848 66 V CB 1.319 33.231 31.823 0.149 0.000 0.990 66 V HN 0.580 nan 8.190 nan 0.000 0.430 67 R N 3.690 124.230 120.500 0.068 0.000 2.346 67 R HA 0.789 5.125 4.340 -0.007 0.000 0.311 67 R C -0.819 175.519 176.300 0.064 0.000 0.983 67 R CA -0.353 55.780 56.100 0.055 0.000 0.880 67 R CB 1.781 32.074 30.300 -0.011 0.000 1.100 67 R HN 0.692 nan 8.270 nan 0.000 0.453 68 V N 0.650 120.619 119.914 0.091 0.000 3.046 68 V HA 0.784 4.899 4.120 -0.007 0.000 0.316 68 V C 0.607 176.741 176.094 0.067 0.000 1.104 68 V CA -0.053 62.295 62.300 0.080 0.000 1.006 68 V CB 1.576 33.447 31.823 0.079 0.000 1.058 68 V HN 0.937 nan 8.190 nan 0.000 0.440 69 G N 1.000 109.829 108.800 0.049 0.000 2.160 69 G HA2 -0.212 3.743 3.960 -0.007 0.000 0.251 69 G HA3 -0.212 3.743 3.960 -0.007 0.000 0.251 69 G C -0.260 174.665 174.900 0.042 0.000 1.008 69 G CA 0.638 45.755 45.100 0.028 0.000 0.724 69 G HN 1.239 nan 8.290 nan 0.000 0.514 70 D N -1.193 119.259 120.400 0.086 0.000 2.192 70 D HA 0.682 5.318 4.640 -0.007 0.000 0.246 70 D C 1.333 177.800 176.300 0.279 0.000 1.042 70 D CA -0.865 53.212 54.000 0.129 0.000 0.847 70 D CB 0.718 41.554 40.800 0.060 0.000 1.186 70 D HN 0.141 nan 8.370 nan 0.000 0.461 71 R N 1.884 122.518 120.500 0.222 0.000 2.513 71 R HA 0.208 4.544 4.340 -0.007 0.000 0.245 71 R C -0.006 176.439 176.300 0.243 0.000 0.908 71 R CA -0.162 56.048 56.100 0.183 0.000 1.023 71 R CB 0.538 30.846 30.300 0.014 0.000 1.338 71 R HN 0.410 nan 8.270 nan 0.000 0.575 72 N N 0.819 119.648 118.700 0.216 0.000 2.577 72 N HA 0.011 4.746 4.740 -0.007 0.000 0.275 72 N C 0.517 176.091 175.510 0.107 0.000 1.091 72 N CA 0.010 53.160 53.050 0.167 0.000 0.843 72 N CB 1.414 39.948 38.487 0.079 0.000 1.295 72 N HN -0.070 nan 8.380 nan 0.000 0.530 73 T N 0.248 114.856 114.554 0.091 0.000 2.977 73 T HA -0.094 4.252 4.350 -0.007 0.000 0.271 73 T C 0.910 175.601 174.700 -0.014 0.000 1.105 73 T CA 1.081 63.157 62.100 -0.041 0.000 1.116 73 T CB -0.126 68.665 68.868 -0.128 0.000 0.878 73 T HN 0.574 nan 8.240 nan 0.000 0.509 74 E N 0.751 120.961 120.200 0.018 0.000 2.435 74 E HA 0.132 4.477 4.350 -0.007 0.000 0.195 74 E C 0.776 177.381 176.600 0.009 0.000 1.029 74 E CA 0.316 56.723 56.400 0.012 0.000 0.865 74 E CB 0.163 29.876 29.700 0.022 0.000 0.833 74 E HN 0.705 nan 8.360 nan 0.000 0.510 75 Q N -0.149 119.658 119.800 0.012 0.000 2.587 75 Q HA 0.329 4.665 4.340 -0.007 0.000 0.293 75 Q C -0.808 175.195 176.000 0.005 0.000 1.083 75 Q CA -0.918 54.890 55.803 0.008 0.000 0.792 75 Q CB 1.525 30.270 28.738 0.012 0.000 1.484 75 Q HN -0.137 nan 8.270 nan 0.000 0.446 76 E N 1.883 122.084 120.200 0.002 0.000 2.055 76 E HA 0.059 4.405 4.350 -0.007 0.000 0.274 76 E C 0.010 176.611 176.600 0.002 0.000 0.949 76 E CA -0.081 56.319 56.400 -0.000 0.000 0.775 76 E CB 1.325 31.023 29.700 -0.004 0.000 1.097 76 E HN 0.575 nan 8.360 nan 0.000 0.404 77 E N 2.241 122.444 120.200 0.005 0.000 2.005 77 E HA -0.080 4.266 4.350 -0.007 0.000 0.191 77 E C 0.916 177.517 176.600 0.000 0.000 0.987 77 E CA 1.583 57.985 56.400 0.003 0.000 0.814 77 E CB 0.202 29.906 29.700 0.006 0.000 0.772 77 E HN 0.715 nan 8.360 nan 0.000 0.453 78 G N -1.438 107.363 108.800 0.001 0.000 3.254 78 G HA2 -0.102 3.854 3.960 -0.007 0.000 0.219 78 G HA3 -0.102 3.854 3.960 -0.007 0.000 0.219 78 G C 0.893 175.794 174.900 0.001 0.000 0.964 78 G CA 0.384 45.483 45.100 -0.001 0.000 0.823 78 G HN 0.495 nan 8.290 nan 0.000 0.579 79 G N 0.250 109.053 108.800 0.004 0.000 3.126 79 G HA2 0.436 4.392 3.960 -0.007 0.000 0.224 79 G HA3 0.436 4.392 3.960 -0.007 0.000 0.224 79 G C 0.297 175.209 174.900 0.020 0.000 1.142 79 G CA 0.163 45.269 45.100 0.011 0.000 0.759 79 G HN 0.411 nan 8.290 nan 0.000 0.550 80 E N 0.529 120.738 120.200 0.015 0.000 2.392 80 E HA 0.512 4.857 4.350 -0.007 0.000 0.264 80 E C 0.067 176.678 176.600 0.019 0.000 1.024 80 E CA 0.468 56.880 56.400 0.019 0.000 0.903 80 E CB 1.237 30.941 29.700 0.006 0.000 0.963 80 E HN 0.247 nan 8.360 nan 0.000 0.432 81 A N 2.455 125.299 122.820 0.041 0.000 2.456 81 A HA 0.440 4.755 4.320 -0.007 0.000 0.288 81 A C -1.097 176.521 177.584 0.058 0.000 1.042 81 A CA -0.746 51.309 52.037 0.030 0.000 0.738 81 A CB 1.028 20.077 19.000 0.082 0.000 1.266 81 A HN 0.346 nan 8.150 nan 0.000 0.407 82 V N 3.781 123.669 119.914 -0.045 0.000 2.567 82 V HA 0.454 4.570 4.120 -0.007 0.000 0.289 82 V C -0.071 175.912 176.094 -0.185 0.000 1.049 82 V CA -0.261 62.022 62.300 -0.028 0.000 0.969 82 V CB 1.277 33.077 31.823 -0.038 0.000 0.995 82 V HN 0.876 nan 8.190 nan 0.000 0.471 83 H N 2.449 121.513 119.070 -0.009 0.000 2.679 83 H HA 0.432 4.984 4.556 -0.008 0.000 0.360 83 H C -0.730 174.586 175.328 -0.020 0.000 1.105 83 H CA -0.645 55.393 56.048 -0.017 0.000 1.196 83 H CB 2.280 32.031 29.762 -0.018 0.000 1.636 83 H HN 0.682 nan 8.280 nan 0.000 0.531 84 E N 1.700 121.925 120.200 0.041 0.000 2.313 84 E HA 0.240 4.585 4.350 -0.007 0.000 0.272 84 E C -0.274 176.323 176.600 -0.005 0.000 1.038 84 E CA -0.792 55.601 56.400 -0.011 0.000 0.863 84 E CB 2.146 31.823 29.700 -0.039 0.000 1.060 84 E HN 0.153 nan 8.360 nan 0.000 0.402 85 V N 2.631 122.493 119.914 -0.088 0.000 2.530 85 V HA -0.021 4.095 4.120 -0.007 0.000 0.282 85 V C 1.235 177.282 176.094 -0.078 0.000 1.048 85 V CA 0.328 62.574 62.300 -0.090 0.000 0.997 85 V CB 1.165 32.855 31.823 -0.222 0.000 0.987 85 V HN 0.837 nan 8.190 nan 0.000 0.477 86 E N 4.394 124.570 120.200 -0.040 0.000 2.065 86 E HA 0.094 4.439 4.350 -0.007 0.000 0.191 86 E C -0.089 176.489 176.600 -0.037 0.000 0.960 86 E CA 0.501 56.877 56.400 -0.041 0.000 0.824 86 E CB 0.727 30.404 29.700 -0.039 0.000 0.793 86 E HN 0.500 nan 8.360 nan 0.000 0.459 87 V N 1.884 121.787 119.914 -0.017 0.000 2.656 87 V HA 0.361 4.477 4.120 -0.007 0.000 0.307 87 V C -0.676 175.447 176.094 0.048 0.000 1.051 87 V CA -0.979 61.327 62.300 0.009 0.000 0.893 87 V CB 1.878 33.711 31.823 0.017 0.000 0.999 87 V HN 0.046 nan 8.190 nan 0.000 0.426 88 V N 5.787 125.736 119.914 0.057 0.000 2.370 88 V HA 0.488 4.604 4.120 -0.007 0.000 0.283 88 V C -0.199 175.956 176.094 0.102 0.000 1.023 88 V CA -0.270 62.093 62.300 0.104 0.000 0.857 88 V CB 1.499 33.391 31.823 0.115 0.000 0.985 88 V HN 0.697 nan 8.190 nan 0.000 0.443 89 I N 5.489 126.138 120.570 0.131 0.000 2.371 89 I HA 0.412 4.578 4.170 -0.007 0.000 0.282 89 I C 0.164 176.447 176.117 0.277 0.000 1.031 89 I CA -0.273 61.109 61.300 0.137 0.000 1.180 89 I CB 0.945 38.960 38.000 0.025 0.000 1.336 89 I HN 0.501 nan 8.210 nan 0.000 0.467 90 K N 5.105 125.656 120.400 0.251 0.000 2.130 90 K HA 0.257 4.572 4.320 -0.007 0.000 0.268 90 K C -0.246 176.587 176.600 0.389 0.000 0.983 90 K CA -0.673 55.773 56.287 0.264 0.000 0.893 90 K CB 0.979 33.563 32.500 0.141 0.000 1.066 90 K HN 0.473 nan 8.250 nan 0.000 0.450 91 H N 4.424 123.630 119.070 0.226 0.000 2.899 91 H HA -0.014 4.537 4.556 -0.008 0.000 0.303 91 H C 0.621 176.025 175.328 0.127 0.000 1.042 91 H CA 0.354 56.483 56.048 0.137 0.000 1.479 91 H CB 0.786 30.364 29.762 -0.306 0.000 1.493 91 H HN 0.726 nan 8.280 nan 0.000 0.534 92 N N 4.684 123.529 118.700 0.241 0.000 2.666 92 N HA -0.119 4.617 4.740 -0.007 0.000 0.194 92 N C 0.645 176.248 175.510 0.156 0.000 1.220 92 N CA 0.508 53.669 53.050 0.185 0.000 0.928 92 N CB -0.023 38.520 38.487 0.093 0.000 0.997 92 N HN 0.578 nan 8.380 nan 0.000 0.447 93 R N -1.133 119.501 120.500 0.224 0.000 2.404 93 R HA 0.153 4.488 4.340 -0.007 0.000 0.237 93 R C -0.139 176.073 176.300 -0.148 0.000 0.907 93 R CA -0.558 55.387 56.100 -0.259 0.000 1.063 93 R CB 0.161 29.733 30.300 -1.214 0.000 1.134 93 R HN 0.129 nan 8.270 nan 0.000 0.529 94 F N 1.926 121.868 119.950 -0.013 0.000 2.563 94 F HA 0.042 4.566 4.527 -0.004 0.000 0.363 94 F C 0.212 176.025 175.800 0.022 0.000 1.123 94 F CA 0.801 58.832 58.000 0.052 0.000 1.307 94 F CB 0.898 39.933 39.000 0.059 0.000 1.115 94 F HN -0.274 nan 8.300 nan 0.000 0.592 95 T N 4.650 118.438 114.554 -1.276 0.000 2.971 95 T HA 0.317 4.662 4.350 -0.007 0.000 0.304 95 T C 0.200 174.184 174.700 -1.194 0.000 1.038 95 T CA -0.903 60.625 62.100 -0.954 0.000 1.007 95 T CB 1.326 69.952 68.868 -0.402 0.000 1.055 95 T HN 0.625 nan 8.240 nan 0.000 0.451 96 K N 2.343 122.291 120.400 -0.754 0.000 2.515 96 K HA 0.100 4.415 4.320 -0.007 0.000 0.196 96 K C 1.645 178.151 176.600 -0.155 0.000 1.038 96 K CA 0.718 56.774 56.287 -0.386 0.000 0.967 96 K CB 0.163 32.542 32.500 -0.201 0.000 0.780 96 K HN 0.508 nan 8.250 nan 0.000 0.483 97 E N -0.341 119.736 120.200 -0.205 0.000 2.250 97 E HA -0.011 4.334 4.350 -0.007 0.000 0.192 97 E C 1.301 177.853 176.600 -0.081 0.000 0.986 97 E CA 1.486 57.823 56.400 -0.106 0.000 0.849 97 E CB 0.389 30.033 29.700 -0.094 0.000 0.797 97 E HN 0.551 nan 8.360 nan 0.000 0.482 98 T N -4.614 109.878 114.554 -0.103 0.000 2.993 98 T HA 0.038 4.383 4.350 -0.007 0.000 0.260 98 T C 0.430 175.121 174.700 -0.015 0.000 0.939 98 T CA -0.307 61.756 62.100 -0.061 0.000 0.886 98 T CB 0.027 68.890 68.868 -0.009 0.000 1.209 98 T HN -0.037 nan 8.240 nan 0.000 0.518 99 Y N 1.302 121.405 120.300 -0.328 0.000 4.668 99 Y HA -0.135 4.409 4.550 -0.011 0.000 0.234 99 Y C 0.336 176.298 175.900 0.103 0.000 1.056 99 Y CA 0.246 58.272 58.100 -0.124 0.000 2.025 99 Y CB -2.214 36.067 38.460 -0.298 0.000 1.613 99 Y HN 0.434 nan 8.280 nan 0.000 0.653 100 D N -0.417 120.061 120.400 0.130 0.000 2.362 100 D HA 0.291 4.926 4.640 -0.007 0.000 0.242 100 D C 0.515 177.008 176.300 0.322 0.000 1.132 100 D CA 0.333 54.434 54.000 0.168 0.000 0.907 100 D CB 0.122 41.035 40.800 0.189 0.000 1.195 100 D HN 0.045 nan 8.370 nan 0.000 0.429 101 F N -0.123 119.883 119.950 0.093 0.000 3.074 101 F HA -0.229 4.293 4.527 -0.008 0.000 0.287 101 F C 0.392 176.144 175.800 -0.080 0.000 0.932 101 F CA 0.239 58.160 58.000 -0.131 0.000 0.995 101 F CB -1.557 37.236 39.000 -0.346 0.000 0.966 101 F HN 0.291 nan 8.300 nan 0.000 0.721 102 D N 2.203 122.667 120.400 0.106 0.000 2.508 102 D HA 0.521 5.157 4.640 -0.007 0.000 0.224 102 D C 0.027 176.207 176.300 -0.200 0.000 1.171 102 D CA 0.349 54.369 54.000 0.034 0.000 1.006 102 D CB 0.109 41.042 40.800 0.223 0.000 1.073 102 D HN 0.468 nan 8.370 nan 0.000 0.513 103 I N 0.713 121.093 120.570 -0.317 0.000 2.828 103 I HA 0.651 4.817 4.170 -0.007 0.000 0.295 103 I C -2.095 173.913 176.117 -0.180 0.000 1.459 103 I CA -0.510 60.597 61.300 -0.322 0.000 1.015 103 I CB 1.682 39.290 38.000 -0.653 0.000 1.345 103 I HN 0.267 nan 8.210 nan 0.000 0.449 104 A N 5.510 128.343 122.820 0.022 0.000 2.604 104 A HA 0.797 5.113 4.320 -0.007 0.000 0.295 104 A C -2.090 175.671 177.584 0.294 0.000 1.067 104 A CA -0.512 51.662 52.037 0.229 0.000 0.683 104 A CB 1.906 20.956 19.000 0.082 0.000 1.281 104 A HN 0.466 nan 8.150 nan 0.000 0.407 105 V N 1.438 121.557 119.914 0.343 0.000 2.680 105 V HA 0.560 4.676 4.120 -0.007 0.000 0.309 105 V C -0.649 175.587 176.094 0.237 0.000 1.052 105 V CA -0.412 62.047 62.300 0.265 0.000 0.908 105 V CB 1.611 33.540 31.823 0.176 0.000 1.001 105 V HN 0.720 nan 8.190 nan 0.000 0.431 106 L N 4.394 125.766 121.223 0.249 0.000 2.333 106 L HA 0.653 4.989 4.340 -0.007 0.000 0.280 106 L C -0.159 176.810 176.870 0.164 0.000 1.004 106 L CA -0.643 54.318 54.840 0.202 0.000 0.820 106 L CB 1.769 43.949 42.059 0.202 0.000 1.247 106 L HN 0.597 nan 8.230 nan 0.000 0.416 107 R N 3.733 124.278 120.500 0.075 0.000 2.229 107 R HA 0.587 4.922 4.340 -0.007 0.000 0.328 107 R C -1.075 175.178 176.300 -0.078 0.000 1.009 107 R CA -0.280 55.730 56.100 -0.149 0.000 0.864 107 R CB 0.696 30.936 30.300 -0.100 0.000 1.085 107 R HN 0.566 nan 8.270 nan 0.000 0.453 108 L N 4.833 126.019 121.223 -0.062 0.000 2.418 108 L HA 0.283 4.618 4.340 -0.007 0.000 0.265 108 L C 1.239 178.186 176.870 0.128 0.000 1.143 108 L CA -0.484 54.385 54.840 0.048 0.000 0.809 108 L CB 1.172 43.245 42.059 0.025 0.000 1.124 108 L HN 0.761 nan 8.230 nan 0.000 0.456 109 K N 0.101 120.565 120.400 0.106 0.000 2.062 109 K HA -0.034 4.282 4.320 -0.007 0.000 0.205 109 K C 0.561 177.286 176.600 0.209 0.000 1.051 109 K CA 1.163 57.510 56.287 0.101 0.000 0.941 109 K CB 0.017 32.542 32.500 0.043 0.000 0.719 109 K HN 0.802 nan 8.250 nan 0.000 0.440 110 T N -0.012 114.678 114.554 0.226 0.000 2.885 110 T HA 0.368 4.714 4.350 -0.007 0.000 0.285 110 T C -2.848 171.877 174.700 0.042 0.000 1.019 110 T CA -2.475 59.743 62.100 0.198 0.000 1.010 110 T CB 2.281 71.210 68.868 0.102 0.000 1.022 110 T HN -0.174 nan 8.240 nan 0.000 0.466 111 P HA 0.352 nan 4.420 nan 0.000 0.275 111 P C -0.268 176.771 177.300 -0.436 0.000 1.228 111 P CA -0.602 62.000 63.100 -0.829 0.000 0.786 111 P CB 0.754 31.807 31.700 -1.078 0.000 0.927 112 I N 1.538 121.735 120.570 -0.623 0.000 2.588 112 I HA 0.059 4.224 4.170 -0.007 0.000 0.283 112 I C 0.935 176.791 176.117 -0.436 0.000 1.119 112 I CA 0.485 61.492 61.300 -0.488 0.000 1.419 112 I CB 0.216 37.992 38.000 -0.373 0.000 1.394 112 I HN 0.214 nan 8.210 nan 0.000 0.562 113 T N 6.918 121.360 114.554 -0.188 0.000 2.738 113 T HA 0.350 4.696 4.350 -0.007 0.000 0.298 113 T C -0.141 174.540 174.700 -0.032 0.000 0.962 113 T CA -0.382 61.608 62.100 -0.185 0.000 0.972 113 T CB -0.145 68.686 68.868 -0.062 0.000 0.928 113 T HN 0.070 nan 8.240 nan 0.000 0.474 114 F N 4.568 124.497 119.950 -0.035 0.000 2.518 114 F HA 0.514 5.036 4.527 -0.008 0.000 0.359 114 F C 1.333 177.122 175.800 -0.019 0.000 1.118 114 F CA -0.841 57.145 58.000 -0.024 0.000 1.287 114 F CB 0.242 39.233 39.000 -0.014 0.000 1.132 114 F HN 0.605 nan 8.300 nan 0.000 0.587 115 R N 0.887 121.493 120.500 0.177 0.000 2.944 115 R HA 0.490 4.825 4.340 -0.007 0.000 0.270 115 R C -1.294 175.022 176.300 0.027 0.000 0.989 115 R CA -1.273 54.874 56.100 0.079 0.000 0.853 115 R CB 0.507 30.840 30.300 0.056 0.000 1.430 115 R HN 0.334 nan 8.270 nan 0.000 0.450 116 M N 2.730 122.331 119.600 0.002 0.000 2.290 116 M HA 0.118 4.593 4.480 -0.007 0.000 0.356 116 M C -0.173 176.101 176.300 -0.044 0.000 1.448 116 M CA 1.001 56.283 55.300 -0.030 0.000 0.993 116 M CB -0.560 32.026 32.600 -0.024 0.000 1.934 116 M HN 0.719 nan 8.290 nan 0.000 0.461 117 N N 1.709 120.353 118.700 -0.094 0.000 2.900 117 N HA -0.152 4.584 4.740 -0.007 0.000 0.240 117 N C -1.197 174.246 175.510 -0.111 0.000 0.953 117 N CA 1.102 54.075 53.050 -0.129 0.000 0.950 117 N CB -1.337 37.096 38.487 -0.090 0.000 1.102 117 N HN 0.488 nan 8.380 nan 0.000 0.593 118 V N 0.074 119.953 119.914 -0.058 0.000 2.419 118 V HA 0.843 4.958 4.120 -0.007 0.000 0.287 118 V C -0.060 176.026 176.094 -0.015 0.000 1.017 118 V CA -0.249 62.053 62.300 0.005 0.000 0.844 118 V CB 1.640 33.525 31.823 0.102 0.000 1.011 118 V HN 0.375 nan 8.190 nan 0.000 0.429 119 A N 6.780 129.518 122.820 -0.137 0.000 2.604 119 A HA 0.995 5.310 4.320 -0.007 0.000 0.295 119 A C -3.268 174.198 177.584 -0.197 0.000 1.067 119 A CA -1.366 50.443 52.037 -0.380 0.000 0.683 119 A CB 2.457 21.311 19.000 -0.242 0.000 1.281 119 A HN 0.465 nan 8.150 nan 0.000 0.407 120 P HA 0.504 nan 4.420 nan 0.000 0.277 120 P C -0.258 177.083 177.300 0.069 0.000 1.240 120 P CA 0.023 63.087 63.100 -0.060 0.000 0.798 120 P CB 1.521 33.147 31.700 -0.123 0.000 0.979 121 A N 1.947 124.784 122.820 0.028 0.000 2.293 121 A HA 0.436 4.752 4.320 -0.007 0.000 0.302 121 A C 0.108 177.578 177.584 -0.191 0.000 1.119 121 A CA -0.441 51.408 52.037 -0.313 0.000 0.823 121 A CB 0.040 18.682 19.000 -0.597 0.000 1.097 121 A HN 0.624 nan 8.150 nan 0.000 0.491 122 C N 1.498 120.626 119.300 -0.286 0.000 2.536 122 C HA 0.473 4.929 4.460 -0.007 0.000 0.396 122 C C 0.890 175.937 174.990 0.096 0.000 1.279 122 C CA -0.326 58.608 59.018 -0.138 0.000 2.148 122 C CB -0.875 26.639 27.740 -0.375 0.000 2.584 122 C HN 0.744 nan 8.230 nan 0.000 0.579 123 L N 1.525 122.848 121.223 0.166 0.000 2.569 123 L HA 0.449 4.784 4.340 -0.007 0.000 0.247 123 L C 0.467 177.518 176.870 0.303 0.000 1.135 123 L CA -0.320 54.650 54.840 0.217 0.000 0.812 123 L CB 0.448 42.599 42.059 0.154 0.000 1.431 123 L HN 0.660 nan 8.230 nan 0.000 0.499 124 E N -0.371 119.903 120.200 0.124 0.000 2.221 124 E HA 0.254 4.599 4.350 -0.007 0.000 0.268 124 E C 0.115 176.774 176.600 0.098 0.000 0.933 124 E CA -0.675 55.776 56.400 0.085 0.000 0.809 124 E CB 2.396 32.117 29.700 0.035 0.000 1.190 124 E HN 0.368 nan 8.360 nan 0.000 0.406 125 R N 1.787 122.321 120.500 0.056 0.000 2.088 125 R HA -0.205 4.130 4.340 -0.007 0.000 0.232 125 R C 0.918 177.209 176.300 -0.014 0.000 1.136 125 R CA 2.215 58.326 56.100 0.018 0.000 0.926 125 R CB -0.116 30.189 30.300 0.008 0.000 0.837 125 R HN 0.547 nan 8.270 nan 0.000 0.429 126 D N -0.476 119.925 120.400 0.001 0.000 2.104 126 D HA -0.215 4.420 4.640 -0.007 0.000 0.194 126 D C 1.433 177.713 176.300 -0.034 0.000 0.994 126 D CA 1.334 55.319 54.000 -0.024 0.000 0.830 126 D CB -0.611 40.187 40.800 -0.003 0.000 0.959 126 D HN 0.415 nan 8.370 nan 0.000 0.452 127 W N 1.898 123.093 121.300 -0.175 0.000 2.335 127 W HA -0.162 4.493 4.660 -0.008 0.000 0.311 127 W C 2.399 178.739 176.519 -0.299 0.000 1.213 127 W CA 2.449 59.649 57.345 -0.242 0.000 1.274 127 W CB -0.458 28.842 29.460 -0.267 0.000 1.148 127 W HN -0.019 nan 8.180 nan 0.000 0.498 128 A N 0.358 123.035 122.820 -0.238 0.000 1.883 128 A HA -0.272 4.043 4.320 -0.007 0.000 0.217 128 A C 1.838 179.125 177.584 -0.495 0.000 1.186 128 A CA 2.152 53.912 52.037 -0.461 0.000 0.624 128 A CB -0.971 17.922 19.000 -0.178 0.000 0.822 128 A HN 0.507 nan 8.150 nan 0.000 0.444 129 E N 0.353 120.348 120.200 -0.342 0.000 2.072 129 E HA -0.098 4.248 4.350 -0.007 0.000 0.191 129 E C 1.535 177.908 176.600 -0.378 0.000 0.985 129 E CA 1.200 57.398 56.400 -0.336 0.000 0.801 129 E CB -0.196 29.367 29.700 -0.228 0.000 0.750 129 E HN 0.702 nan 8.360 nan 0.000 0.452 130 S N 0.519 116.000 115.700 -0.365 0.000 2.871 130 S HA 0.113 4.579 4.470 -0.007 0.000 0.254 130 S C 0.940 175.267 174.600 -0.456 0.000 1.088 130 S CA -0.067 57.926 58.200 -0.344 0.000 1.166 130 S CB -0.515 62.538 63.200 -0.246 0.000 0.826 130 S HN 0.242 nan 8.310 nan 0.000 0.471 131 M N -0.026 119.178 119.600 -0.660 0.000 2.757 131 M HA -0.258 4.217 4.480 -0.007 0.000 0.145 131 M C 1.247 176.942 176.300 -1.009 0.000 0.694 131 M CA 1.713 56.379 55.300 -1.057 0.000 0.517 131 M CB -2.315 29.742 32.600 -0.905 0.000 1.912 131 M HN 0.771 nan 8.290 nan 0.000 0.355 132 T N -3.368 110.828 114.554 -0.596 0.000 3.069 132 T HA 0.185 4.531 4.350 -0.007 0.000 0.252 132 T C 0.728 175.282 174.700 -0.242 0.000 1.053 132 T CA -0.262 61.601 62.100 -0.395 0.000 0.964 132 T CB 0.305 68.994 68.868 -0.298 0.000 1.005 132 T HN 0.272 nan 8.240 nan 0.000 0.532 133 Q N 1.454 121.134 119.800 -0.198 0.000 2.535 133 Q HA 0.277 4.612 4.340 -0.007 0.000 0.228 133 Q C 1.096 177.170 176.000 0.124 0.000 1.062 133 Q CA -0.216 55.588 55.803 0.002 0.000 0.967 133 Q CB 0.788 29.578 28.738 0.088 0.000 1.273 133 Q HN 0.105 nan 8.270 nan 0.000 0.554 134 K N 0.270 120.733 120.400 0.105 0.000 2.057 134 K HA -0.024 4.292 4.320 -0.007 0.000 0.206 134 K C 1.135 177.821 176.600 0.144 0.000 1.050 134 K CA 1.182 57.533 56.287 0.107 0.000 0.935 134 K CB -0.265 32.265 32.500 0.049 0.000 0.715 134 K HN 0.864 nan 8.250 nan 0.000 0.439 135 T N -2.824 111.787 114.554 0.095 0.000 2.883 135 T HA 0.706 5.052 4.350 -0.007 0.000 0.296 135 T C 0.110 174.719 174.700 -0.151 0.000 1.117 135 T CA -0.738 61.319 62.100 -0.072 0.000 1.006 135 T CB 2.391 71.225 68.868 -0.057 0.000 1.191 135 T HN 0.131 nan 8.240 nan 0.000 0.508 136 G N -0.209 108.369 108.800 -0.370 0.000 2.816 136 G HA2 0.766 4.721 3.960 -0.007 0.000 0.288 136 G HA3 0.766 4.721 3.960 -0.007 0.000 0.288 136 G C -1.478 173.194 174.900 -0.380 0.000 1.334 136 G CA -1.165 43.669 45.100 -0.443 0.000 0.978 136 G HN 0.892 nan 8.290 nan 0.000 0.493 137 I N 0.043 120.362 120.570 -0.419 0.000 2.499 137 I HA 0.452 4.617 4.170 -0.007 0.000 0.288 137 I C -0.610 175.388 176.117 -0.198 0.000 1.048 137 I CA -0.982 60.206 61.300 -0.187 0.000 1.062 137 I CB 2.195 40.208 38.000 0.021 0.000 1.238 137 I HN 0.324 nan 8.210 nan 0.000 0.426 138 V N 5.787 125.658 119.914 -0.072 0.000 2.815 138 V HA 0.880 4.996 4.120 -0.007 0.000 0.314 138 V C -0.424 175.705 176.094 0.059 0.000 1.064 138 V CA 0.033 62.369 62.300 0.061 0.000 0.952 138 V CB 2.173 34.122 31.823 0.211 0.000 1.020 138 V HN 0.915 nan 8.190 nan 0.000 0.439 139 S N 3.459 119.205 115.700 0.077 0.000 2.596 139 S HA 1.027 5.492 4.470 -0.007 0.000 0.270 139 S C -0.441 174.158 174.600 -0.003 0.000 1.155 139 S CA -0.114 58.090 58.200 0.007 0.000 0.827 139 S CB 1.596 64.785 63.200 -0.017 0.000 1.130 139 S HN 2.197 nan 8.310 nan 0.000 0.467 140 G N -0.329 108.412 108.800 -0.098 0.000 2.320 140 G HA2 0.425 4.381 3.960 -0.007 0.000 0.297 140 G HA3 0.425 4.381 3.960 -0.007 0.000 0.297 140 G C -1.213 173.573 174.900 -0.191 0.000 1.344 140 G CA -0.801 44.250 45.100 -0.082 0.000 0.851 140 G HN 0.610 nan 8.290 nan 0.000 0.567 141 F N 1.651 121.592 119.950 -0.016 0.000 2.660 141 F HA 0.392 4.914 4.527 -0.008 0.000 0.302 141 F C 1.898 177.693 175.800 -0.008 0.000 1.103 141 F CA 0.291 58.281 58.000 -0.016 0.000 1.340 141 F CB 0.625 39.613 39.000 -0.019 0.000 1.048 141 F HN 0.650 nan 8.300 nan 0.000 0.551 142 G N 0.434 109.310 108.800 0.126 0.000 2.683 142 G HA2 0.153 4.108 3.960 -0.007 0.000 0.260 142 G HA3 0.153 4.108 3.960 -0.007 0.000 0.260 142 G C 0.140 175.074 174.900 0.057 0.000 1.238 142 G CA -0.721 44.431 45.100 0.088 0.000 0.934 142 G HN 0.164 nan 8.290 nan 0.000 0.534 143 R N -1.042 119.487 120.500 0.049 0.000 2.638 143 R HA 0.058 4.394 4.340 -0.007 0.000 0.268 143 R C 1.692 177.972 176.300 -0.034 0.000 1.006 143 R CA 0.834 56.951 56.100 0.028 0.000 1.088 143 R CB 0.255 30.582 30.300 0.045 0.000 0.950 143 R HN 0.683 nan 8.270 nan 0.000 0.419 144 T N -1.421 113.076 114.554 -0.094 0.000 3.081 144 T HA 0.056 4.401 4.350 -0.007 0.000 0.255 144 T C 0.599 174.936 174.700 -0.605 0.000 1.113 144 T CA 0.503 62.421 62.100 -0.304 0.000 1.082 144 T CB 0.033 68.697 68.868 -0.339 0.000 0.939 144 T HN 0.519 nan 8.240 nan 0.000 0.506 148 K N 1.243 121.701 120.400 0.097 0.000 2.265 148 K HA 0.734 5.049 4.320 -0.007 0.000 0.267 148 K C -0.001 176.665 176.600 0.109 0.000 0.994 148 K CA -0.002 56.332 56.287 0.078 0.000 0.860 148 K CB 1.316 33.846 32.500 0.050 0.000 1.099 148 K HN 0.424 nan 8.250 nan 0.000 0.448 149 G N -0.867 107.992 108.800 0.098 0.000 2.320 149 G HA2 0.635 4.591 3.960 -0.007 0.000 0.296 149 G HA3 0.635 4.591 3.960 -0.007 0.000 0.296 149 G C -0.814 174.137 174.900 0.086 0.000 1.306 149 G CA 0.076 45.244 45.100 0.114 0.000 0.836 149 G HN 1.136 nan 8.290 nan 0.000 0.517 150 R N -0.223 120.328 120.500 0.084 0.000 2.691 150 R HA 0.817 5.153 4.340 -0.007 0.000 0.259 150 R C 0.416 176.759 176.300 0.072 0.000 1.048 150 R CA -0.646 55.496 56.100 0.070 0.000 1.086 150 R CB 0.033 30.370 30.300 0.063 0.000 1.166 150 R HN 0.767 nan 8.270 nan 0.000 0.526 151 Q N 0.728 120.573 119.800 0.074 0.000 2.395 151 Q HA 0.101 4.436 4.340 -0.007 0.000 0.271 151 Q C 0.054 176.113 176.000 0.098 0.000 1.026 151 Q CA 0.203 56.059 55.803 0.089 0.000 0.900 151 Q CB 1.073 29.865 28.738 0.090 0.000 1.266 151 Q HN 0.714 nan 8.270 nan 0.000 0.430 152 S N 0.452 116.224 115.700 0.120 0.000 2.576 152 S HA 0.095 4.561 4.470 -0.007 0.000 0.276 152 S C 1.101 175.837 174.600 0.226 0.000 1.339 152 S CA 0.036 58.312 58.200 0.126 0.000 1.039 152 S CB 0.503 63.747 63.200 0.073 0.000 0.902 152 S HN 0.671 nan 8.310 nan 0.000 0.516 153 T N 2.093 116.754 114.554 0.178 0.000 3.044 153 T HA 0.306 4.651 4.350 -0.007 0.000 0.250 153 T C 0.502 175.388 174.700 0.308 0.000 1.081 153 T CA -0.121 62.102 62.100 0.205 0.000 1.040 153 T CB 0.055 68.986 68.868 0.105 0.000 0.962 153 T HN 0.371 nan 8.240 nan 0.000 0.506 154 R N 1.197 121.815 120.500 0.197 0.000 2.514 154 R HA 0.532 4.868 4.340 -0.007 0.000 0.301 154 R C -0.849 175.295 176.300 -0.261 0.000 0.962 154 R CA -1.249 54.883 56.100 0.055 0.000 0.882 154 R CB 1.633 31.926 30.300 -0.011 0.000 1.143 154 R HN 0.235 nan 8.270 nan 0.000 0.452 155 L N 2.592 123.455 121.223 -0.600 0.000 2.410 155 L HA 0.220 4.556 4.340 -0.007 0.000 0.273 155 L C -0.321 176.270 176.870 -0.464 0.000 1.144 155 L CA 0.779 55.011 54.840 -1.013 0.000 0.863 155 L CB 0.192 41.720 42.059 -0.885 0.000 1.140 155 L HN 0.430 nan 8.230 nan 0.000 0.463 156 K N 6.369 126.542 120.400 -0.378 0.000 2.281 156 K HA 0.712 5.028 4.320 -0.007 0.000 0.242 156 K C -0.737 175.768 176.600 -0.158 0.000 0.971 156 K CA -0.802 55.360 56.287 -0.207 0.000 0.834 156 K CB 2.147 34.560 32.500 -0.146 0.000 1.181 156 K HN 0.785 nan 8.250 nan 0.000 0.435 157 M N 0.831 120.369 119.600 -0.103 0.000 2.572 157 M HA 0.673 5.149 4.480 -0.007 0.000 0.299 157 M C -1.897 174.382 176.300 -0.035 0.000 1.205 157 M CA -1.173 54.091 55.300 -0.060 0.000 0.876 157 M CB 2.015 34.581 32.600 -0.057 0.000 1.728 157 M HN 0.530 nan 8.290 nan 0.000 0.458 158 L N 1.353 122.567 121.223 -0.015 0.000 2.526 158 L HA 0.519 4.854 4.340 -0.007 0.000 0.263 158 L C -1.311 175.550 176.870 -0.013 0.000 0.943 158 L CA 0.018 54.853 54.840 -0.008 0.000 0.859 158 L CB 2.478 44.540 42.059 0.004 0.000 1.313 158 L HN 0.980 nan 8.230 nan 0.000 0.406 159 E N 3.344 123.536 120.200 -0.013 0.000 2.259 159 E HA 0.554 4.899 4.350 -0.007 0.000 0.281 159 E C -1.170 175.409 176.600 -0.036 0.000 1.037 159 E CA -0.559 55.824 56.400 -0.030 0.000 0.854 159 E CB 0.975 30.669 29.700 -0.010 0.000 1.051 159 E HN 0.556 nan 8.360 nan 0.000 0.409 160 V N 2.548 122.413 119.914 -0.083 0.000 2.531 160 V HA 0.550 4.666 4.120 -0.007 0.000 0.301 160 V C -2.627 173.393 176.094 -0.123 0.000 1.034 160 V CA -2.848 59.414 62.300 -0.063 0.000 0.865 160 V CB 1.254 33.059 31.823 -0.031 0.000 0.995 160 V HN 0.604 nan 8.190 nan 0.000 0.424 161 P HA 0.246 nan 4.420 nan 0.000 0.271 161 P C -0.933 176.323 177.300 -0.073 0.000 1.216 161 P CA 0.177 63.250 63.100 -0.045 0.000 0.776 161 P CB 0.141 31.853 31.700 0.019 0.000 0.881 162 Y N 1.115 121.407 120.300 -0.014 0.000 2.497 162 Y HA 0.165 4.710 4.550 -0.008 0.000 0.334 162 Y C 0.776 176.625 175.900 -0.086 0.000 1.199 162 Y CA 0.468 58.541 58.100 -0.046 0.000 1.425 162 Y CB 0.380 38.775 38.460 -0.107 0.000 1.291 162 Y HN 0.062 nan 8.280 nan 0.000 0.562 163 V N 3.943 123.886 119.914 0.049 0.000 2.398 163 V HA 0.089 4.204 4.120 -0.007 0.000 0.286 163 V C -0.312 175.715 176.094 -0.112 0.000 1.026 163 V CA -1.325 60.882 62.300 -0.155 0.000 0.868 163 V CB 1.487 32.999 31.823 -0.518 0.000 0.982 163 V HN 0.783 nan 8.190 nan 0.000 0.443 164 D N 3.599 123.935 120.400 -0.106 0.000 2.629 164 D HA -0.085 4.551 4.640 -0.007 0.000 0.228 164 D C 1.329 177.583 176.300 -0.076 0.000 1.127 164 D CA 0.551 54.505 54.000 -0.076 0.000 0.855 164 D CB 0.679 41.446 40.800 -0.055 0.000 1.180 164 D HN 0.518 nan 8.370 nan 0.000 0.484 165 R N 2.643 123.113 120.500 -0.050 0.000 2.081 165 R HA -0.212 4.124 4.340 -0.007 0.000 0.235 165 R C 2.392 178.685 176.300 -0.011 0.000 1.131 165 R CA 1.948 58.032 56.100 -0.026 0.000 0.960 165 R CB -0.640 29.647 30.300 -0.021 0.000 0.856 165 R HN 0.688 nan 8.270 nan 0.000 0.436 166 N N -0.102 118.592 118.700 -0.011 0.000 2.025 166 N HA -0.230 4.505 4.740 -0.007 0.000 0.194 166 N C 1.824 177.345 175.510 0.018 0.000 1.044 166 N CA 1.876 54.929 53.050 0.005 0.000 0.851 166 N CB -1.106 37.381 38.487 0.001 0.000 1.036 166 N HN 0.315 nan 8.380 nan 0.000 0.422 167 S N -0.779 114.927 115.700 0.009 0.000 2.374 167 S HA -0.231 4.235 4.470 -0.007 0.000 0.227 167 S C 2.336 176.978 174.600 0.070 0.000 1.037 167 S CA 1.839 60.062 58.200 0.039 0.000 1.024 167 S CB -1.208 62.000 63.200 0.014 0.000 0.861 167 S HN 0.854 nan 8.310 nan 0.000 0.456 168 c N 1.488 120.085 118.600 -0.006 0.000 2.413 168 c HA -0.040 4.525 4.570 -0.007 0.000 0.277 168 c C 2.590 176.740 174.090 0.100 0.000 1.228 168 c CA 1.645 57.983 56.329 0.015 0.000 1.731 168 c CB -1.421 41.058 42.510 -0.052 0.000 2.042 168 c HN 0.686 nan 8.230 nan 0.000 0.468 169 K N 0.255 120.699 120.400 0.073 0.000 2.097 169 K HA -0.095 4.221 4.320 -0.007 0.000 0.206 169 K C 1.987 178.642 176.600 0.093 0.000 1.049 169 K CA 1.471 57.811 56.287 0.088 0.000 0.933 169 K CB -0.323 32.215 32.500 0.065 0.000 0.717 169 K HN 0.562 nan 8.250 nan 0.000 0.442 170 L N 1.060 122.333 121.223 0.083 0.000 2.042 170 L HA -0.216 4.120 4.340 -0.007 0.000 0.210 170 L C 2.527 179.452 176.870 0.090 0.000 1.076 170 L CA 1.638 56.524 54.840 0.076 0.000 0.749 170 L CB -0.593 41.507 42.059 0.069 0.000 0.893 170 L HN 0.292 nan 8.230 nan 0.000 0.432 171 S N -2.232 113.547 115.700 0.133 0.000 2.522 171 S HA -0.041 4.425 4.470 -0.007 0.000 0.227 171 S C 1.074 175.749 174.600 0.125 0.000 0.986 171 S CA 0.034 58.310 58.200 0.127 0.000 0.929 171 S CB -0.112 63.199 63.200 0.184 0.000 0.769 171 S HN 0.252 nan 8.310 nan 0.000 0.529 172 S N 0.709 116.500 115.700 0.153 0.000 2.525 172 S HA 0.440 4.905 4.470 -0.007 0.000 0.278 172 S C 0.821 175.508 174.600 0.144 0.000 1.234 172 S CA -0.688 57.636 58.200 0.206 0.000 1.058 172 S CB 1.063 64.430 63.200 0.280 0.000 0.983 172 S HN 0.368 nan 8.310 nan 0.000 0.495 173 S N 3.654 119.432 115.700 0.130 0.000 2.527 173 S HA 0.229 4.695 4.470 -0.007 0.000 0.222 173 S C -0.235 174.139 174.600 -0.376 0.000 0.985 173 S CA 0.357 58.462 58.200 -0.159 0.000 0.921 173 S CB -0.162 62.860 63.200 -0.296 0.000 0.772 173 S HN 0.659 nan 8.310 nan 0.000 0.529 174 F N 0.249 120.260 119.950 0.102 0.000 2.575 174 F HA 0.522 5.042 4.527 -0.012 0.000 0.330 174 F C 0.166 176.039 175.800 0.121 0.000 1.056 174 F CA -1.372 56.657 58.000 0.048 0.000 0.964 174 F CB 0.743 39.678 39.000 -0.108 0.000 1.258 174 F HN -0.155 nan 8.300 nan 0.000 0.484 175 I N 3.641 124.372 120.570 0.269 0.000 2.533 175 I HA 0.061 4.226 4.170 -0.007 0.000 0.284 175 I C -0.470 175.807 176.117 0.268 0.000 1.109 175 I CA -0.114 61.308 61.300 0.203 0.000 1.412 175 I CB 0.321 38.398 38.000 0.128 0.000 1.396 175 I HN 0.184 nan 8.210 nan 0.000 0.543 176 I N 6.554 127.261 120.570 0.228 0.000 2.301 176 I HA 0.118 4.284 4.170 -0.007 0.000 0.292 176 I C 0.968 177.169 176.117 0.139 0.000 1.046 176 I CA -0.159 61.271 61.300 0.217 0.000 1.282 176 I CB 0.345 38.438 38.000 0.155 0.000 1.409 176 I HN 0.582 nan 8.210 nan 0.000 0.484 177 T N 2.761 117.394 114.554 0.132 0.000 2.770 177 T HA 0.192 4.538 4.350 -0.007 0.000 0.281 177 T C 0.836 175.553 174.700 0.029 0.000 0.981 177 T CA -0.410 61.727 62.100 0.062 0.000 0.955 177 T CB 1.038 69.920 68.868 0.024 0.000 1.060 177 T HN 0.568 nan 8.240 nan 0.000 0.531 178 Q N 0.088 119.877 119.800 -0.018 0.000 2.482 178 Q HA 0.043 4.378 4.340 -0.007 0.000 0.209 178 Q C 0.981 176.944 176.000 -0.062 0.000 0.961 178 Q CA 0.266 56.047 55.803 -0.036 0.000 0.945 178 Q CB -0.062 28.642 28.738 -0.056 0.000 1.012 178 Q HN 0.525 nan 8.270 nan 0.000 0.515 179 N N -0.096 118.558 118.700 -0.077 0.000 2.270 179 N HA 0.135 4.871 4.740 -0.007 0.000 0.198 179 N C -0.117 175.453 175.510 0.101 0.000 1.117 179 N CA 0.472 53.495 53.050 -0.045 0.000 0.845 179 N CB 0.495 38.894 38.487 -0.147 0.000 0.980 179 N HN 0.239 nan 8.380 nan 0.000 0.486 180 M N -0.126 119.531 119.600 0.096 0.000 2.658 180 M HA 0.515 4.990 4.480 -0.007 0.000 0.295 180 M C -1.126 175.272 176.300 0.163 0.000 1.248 180 M CA -1.104 54.252 55.300 0.093 0.000 0.843 180 M CB 2.511 35.152 32.600 0.069 0.000 1.749 180 M HN -0.070 nan 8.290 nan 0.000 0.464 181 F N -1.511 118.443 119.950 0.006 0.000 2.645 181 F HA 0.850 5.374 4.527 -0.006 0.000 0.310 181 F C -1.605 174.189 175.800 -0.009 0.000 1.102 181 F CA -1.259 56.729 58.000 -0.020 0.000 0.952 181 F CB 0.863 39.843 39.000 -0.033 0.000 1.326 181 F HN 0.544 nan 8.300 nan 0.000 0.456 182 c N 2.149 120.863 118.600 0.189 0.000 2.365 182 c HA 1.001 5.566 4.570 -0.007 0.000 0.349 182 c C 0.116 174.288 174.090 0.137 0.000 1.191 182 c CA 0.201 56.559 56.329 0.048 0.000 2.114 182 c CB 0.575 43.024 42.510 -0.103 0.000 2.367 182 c HN 1.137 nan 8.230 nan 0.000 0.530 183 A N 1.739 124.617 122.820 0.098 0.000 2.604 183 A HA 0.942 5.258 4.320 -0.007 0.000 0.295 183 A C -0.208 177.473 177.584 0.161 0.000 1.067 183 A CA 0.387 52.455 52.037 0.052 0.000 0.683 183 A CB 0.964 19.895 19.000 -0.115 0.000 1.281 183 A HN 2.310 nan 8.150 nan 0.000 0.407 184 G N -0.301 108.578 108.800 0.131 0.000 2.301 184 G HA2 0.333 4.289 3.960 -0.007 0.000 0.194 184 G HA3 0.333 4.289 3.960 -0.007 0.000 0.194 184 G C 1.179 176.233 174.900 0.257 0.000 1.266 184 G CA 0.911 46.131 45.100 0.200 0.000 1.210 184 G HN 2.372 nan 8.290 nan 0.000 0.524 185 T N -0.488 114.045 114.554 -0.035 0.000 2.873 185 T HA -0.279 4.066 4.350 -0.007 0.000 0.258 185 T C 1.255 175.951 174.700 -0.007 0.000 1.024 185 T CA 2.436 64.520 62.100 -0.026 0.000 1.165 185 T CB -0.679 68.184 68.868 -0.009 0.000 0.827 185 T HN 0.722 nan 8.240 nan 0.000 0.495 186 K N 1.536 121.942 120.400 0.011 0.000 2.559 186 K HA -0.006 4.310 4.320 -0.007 0.000 0.279 186 K C 0.508 177.117 176.600 0.015 0.000 0.967 186 K CA 0.128 56.426 56.287 0.018 0.000 1.000 186 K CB 0.242 32.759 32.500 0.029 0.000 0.890 186 K HN 0.352 nan 8.250 nan 0.000 0.501 187 Q N 3.206 123.018 119.800 0.020 0.000 2.894 187 Q HA 0.093 4.428 4.340 -0.007 0.000 0.358 187 Q C -0.805 175.210 176.000 0.025 0.000 1.155 187 Q CA 0.455 56.273 55.803 0.025 0.000 0.960 187 Q CB 0.027 28.788 28.738 0.037 0.000 1.428 187 Q HN 0.449 nan 8.270 nan 0.000 0.437 188 E N 0.616 120.830 120.200 0.023 0.000 2.248 188 E HA 0.533 4.878 4.350 -0.007 0.000 0.267 188 E C -1.235 175.385 176.600 0.034 0.000 0.877 188 E CA -0.528 55.885 56.400 0.022 0.000 0.759 188 E CB 1.767 31.480 29.700 0.022 0.000 1.182 188 E HN 0.014 nan 8.360 nan 0.000 0.418 189 D N 0.292 120.711 120.400 0.031 0.000 2.798 189 D HA 0.363 4.998 4.640 -0.007 0.000 0.265 189 D C -1.497 174.828 176.300 0.041 0.000 1.223 189 D CA -0.353 53.678 54.000 0.051 0.000 0.743 189 D CB 1.169 41.989 40.800 0.034 0.000 1.276 189 D HN 0.454 nan 8.370 nan 0.000 0.421 190 A N 0.102 122.956 122.820 0.057 0.000 2.267 190 A HA 0.741 5.056 4.320 -0.007 0.000 0.271 190 A C 0.152 177.738 177.584 0.003 0.000 1.131 190 A CA 0.074 52.131 52.037 0.033 0.000 0.818 190 A CB 0.546 19.560 19.000 0.023 0.000 1.118 190 A HN 0.791 nan 8.150 nan 0.000 0.501 191 c N -2.277 116.326 118.600 0.006 0.000 3.272 191 c HA 0.541 5.106 4.570 -0.007 0.000 0.363 191 c C -0.706 173.406 174.090 0.037 0.000 1.514 191 c CA -0.512 55.826 56.329 0.015 0.000 1.185 191 c CB 0.877 43.396 42.510 0.014 0.000 1.716 191 c HN 1.097 nan 8.230 nan 0.000 0.440 192 Q N 0.813 120.644 119.800 0.052 0.000 2.308 192 Q HA 0.410 4.746 4.340 -0.007 0.000 0.313 192 Q C 0.961 177.011 176.000 0.083 0.000 1.075 192 Q CA 2.426 58.275 55.803 0.077 0.000 0.995 192 Q CB 0.013 28.797 28.738 0.076 0.000 1.107 192 Q HN 1.937 nan 8.270 nan 0.000 0.380 193 G N 3.981 112.841 108.800 0.101 0.000 2.259 193 G HA2 -0.216 3.739 3.960 -0.007 0.000 0.217 193 G HA3 -0.216 3.739 3.960 -0.007 0.000 0.217 193 G C 0.562 175.504 174.900 0.071 0.000 1.001 193 G CA 0.191 45.347 45.100 0.093 0.000 0.627 193 G HN 0.654 nan 8.290 nan 0.000 0.501 194 D N 1.176 121.615 120.400 0.064 0.000 2.323 194 D HA 0.170 4.806 4.640 -0.007 0.000 0.209 194 D C 1.386 177.710 176.300 0.040 0.000 0.973 194 D CA 0.777 54.808 54.000 0.052 0.000 0.874 194 D CB 0.033 40.857 40.800 0.040 0.000 0.930 194 D HN 0.358 nan 8.370 nan 0.000 0.521 195 S N -0.479 115.255 115.700 0.056 0.000 2.599 195 S HA 0.221 4.687 4.470 -0.007 0.000 0.303 195 S C 1.562 176.140 174.600 -0.036 0.000 1.267 195 S CA 0.913 59.152 58.200 0.065 0.000 1.055 195 S CB 0.721 64.037 63.200 0.194 0.000 0.790 195 S HN 0.493 nan 8.310 nan 0.000 0.500 196 G N 2.324 111.106 108.800 -0.031 0.000 2.234 196 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.260 196 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.260 196 G C 0.482 175.390 174.900 0.014 0.000 0.987 196 G CA 0.114 45.178 45.100 -0.060 0.000 0.625 196 G HN 1.138 nan 8.290 nan 0.000 0.532 197 G N 0.499 109.326 108.800 0.046 0.000 2.653 197 G HA2 0.557 4.512 3.960 -0.007 0.000 0.265 197 G HA3 0.557 4.512 3.960 -0.007 0.000 0.265 197 G C -2.150 172.848 174.900 0.163 0.000 1.237 197 G CA -0.281 44.877 45.100 0.097 0.000 0.946 197 G HN 0.324 nan 8.290 nan 0.000 0.522 198 P HA 0.170 nan 4.420 nan 0.000 0.279 198 P C -0.792 176.666 177.300 0.264 0.000 1.239 198 P CA -0.127 63.111 63.100 0.230 0.000 0.789 198 P CB 0.994 32.853 31.700 0.265 0.000 0.933 199 H N 2.994 122.175 119.070 0.185 0.000 2.800 199 H HA 0.460 5.012 4.556 -0.007 0.000 0.322 199 H C -1.231 174.163 175.328 0.109 0.000 0.979 199 H CA -0.711 55.419 56.048 0.136 0.000 1.277 199 H CB 0.991 30.819 29.762 0.111 0.000 1.484 199 H HN 0.206 nan 8.280 nan 0.000 0.512 200 V N 2.671 122.514 119.914 -0.118 0.000 2.960 200 V HA 0.711 4.827 4.120 -0.007 0.000 0.315 200 V C -0.323 175.742 176.094 -0.048 0.000 1.087 200 V CA -0.751 61.539 62.300 -0.016 0.000 0.982 200 V CB 1.932 33.691 31.823 -0.108 0.000 1.039 200 V HN 0.710 nan 8.190 nan 0.000 0.437 201 T N 2.585 117.194 114.554 0.092 0.000 2.841 201 T HA 0.515 4.861 4.350 -0.007 0.000 0.285 201 T C -0.412 174.343 174.700 0.091 0.000 0.991 201 T CA -0.445 61.713 62.100 0.097 0.000 0.966 201 T CB 1.382 70.350 68.868 0.166 0.000 0.962 201 T HN 0.942 nan 8.240 nan 0.000 0.438 202 R N 2.663 123.131 120.500 -0.053 0.000 2.357 202 R HA 0.565 4.901 4.340 -0.007 0.000 0.296 202 R C -1.481 174.836 176.300 0.028 0.000 1.052 202 R CA -0.433 55.474 56.100 -0.321 0.000 0.988 202 R CB 0.447 30.407 30.300 -0.567 0.000 1.025 202 R HN 0.571 nan 8.270 nan 0.000 0.469 203 F N 4.285 124.216 119.950 -0.032 0.000 2.617 203 F HA 0.253 4.776 4.527 -0.007 0.000 0.325 203 F C -0.674 175.192 175.800 0.110 0.000 1.179 203 F CA -0.705 57.352 58.000 0.095 0.000 0.965 203 F CB 1.135 40.281 39.000 0.244 0.000 1.232 203 F HN 0.713 nan 8.300 nan 0.000 0.461 204 K N 5.468 125.562 120.400 -0.510 0.000 3.278 204 K HA -0.244 4.071 4.320 -0.007 0.000 0.270 204 K C -0.305 176.227 176.600 -0.113 0.000 0.955 204 K CA 1.152 57.246 56.287 -0.322 0.000 0.723 204 K CB -1.024 31.278 32.500 -0.330 0.000 1.382 204 K HN 0.851 nan 8.250 nan 0.000 0.461 205 D N -1.816 118.505 120.400 -0.131 0.000 3.039 205 D HA -0.150 4.485 4.640 -0.007 0.000 0.222 205 D C -0.443 175.832 176.300 -0.042 0.000 1.179 205 D CA 1.968 55.921 54.000 -0.078 0.000 0.880 205 D CB -0.966 39.838 40.800 0.007 0.000 1.115 205 D HN 0.458 nan 8.370 nan 0.000 0.416 206 T N 0.325 114.825 114.554 -0.090 0.000 2.824 206 T HA 0.456 4.802 4.350 -0.007 0.000 0.282 206 T C -0.281 174.238 174.700 -0.301 0.000 0.993 206 T CA -0.490 61.546 62.100 -0.106 0.000 0.967 206 T CB 1.144 69.962 68.868 -0.082 0.000 0.960 206 T HN -0.116 nan 8.240 nan 0.000 0.441 207 Y N 2.199 122.292 120.300 -0.345 0.000 2.341 207 Y HA 0.547 5.092 4.550 -0.008 0.000 0.340 207 Y C -0.290 175.221 175.900 -0.648 0.000 0.997 207 Y CA -1.081 56.770 58.100 -0.415 0.000 1.149 207 Y CB 0.494 38.583 38.460 -0.618 0.000 1.171 207 Y HN 0.534 nan 8.280 nan 0.000 0.494 208 F N 1.776 121.691 119.950 -0.058 0.000 2.458 208 F HA 0.483 5.005 4.527 -0.008 0.000 0.336 208 F C -0.255 175.521 175.800 -0.040 0.000 1.114 208 F CA -1.365 56.619 58.000 -0.027 0.000 0.987 208 F CB 1.198 40.255 39.000 0.095 0.000 1.130 208 F HN 0.066 nan 8.300 nan 0.000 0.458 209 V N 2.338 122.324 119.914 0.120 0.000 2.529 209 V HA 0.090 4.206 4.120 -0.007 0.000 0.292 209 V C 0.676 176.905 176.094 0.225 0.000 1.028 209 V CA 0.578 62.952 62.300 0.124 0.000 1.074 209 V CB 0.450 32.342 31.823 0.115 0.000 0.958 209 V HN 1.043 nan 8.190 nan 0.000 0.481 210 T N 0.450 115.185 114.554 0.302 0.000 2.958 210 T HA 0.479 4.824 4.350 -0.007 0.000 0.256 210 T C 0.610 175.549 174.700 0.398 0.000 0.983 210 T CA 0.404 62.687 62.100 0.305 0.000 0.924 210 T CB 0.799 69.855 68.868 0.312 0.000 1.136 210 T HN 1.010 nan 8.240 nan 0.000 0.506 211 G N 0.550 109.621 108.800 0.451 0.000 2.649 211 G HA2 0.656 4.611 3.960 -0.007 0.000 0.290 211 G HA3 0.656 4.611 3.960 -0.007 0.000 0.290 211 G C -2.098 173.006 174.900 0.341 0.000 1.426 211 G CA -0.987 44.357 45.100 0.406 0.000 0.794 211 G HN 0.299 nan 8.290 nan 0.000 0.483 212 I N 0.570 121.293 120.570 0.255 0.000 2.436 212 I HA 0.301 4.467 4.170 -0.007 0.000 0.289 212 I C 0.124 176.322 176.117 0.136 0.000 1.010 212 I CA -1.087 60.328 61.300 0.191 0.000 1.098 212 I CB 2.292 40.354 38.000 0.103 0.000 1.266 212 I HN 0.178 nan 8.210 nan 0.000 0.434 213 V N 5.119 125.099 119.914 0.110 0.000 2.509 213 V HA -0.054 4.061 4.120 -0.007 0.000 0.297 213 V C 0.907 176.942 176.094 -0.098 0.000 1.014 213 V CA 0.826 63.029 62.300 -0.162 0.000 1.127 213 V CB 0.794 32.585 31.823 -0.055 0.000 0.925 213 V HN 0.981 nan 8.190 nan 0.000 0.480 214 S N 5.201 120.768 115.700 -0.222 0.000 2.877 214 S HA 0.344 4.810 4.470 -0.007 0.000 0.230 214 S C -0.007 174.746 174.600 0.255 0.000 0.999 214 S CA 0.143 58.422 58.200 0.130 0.000 0.866 214 S CB 0.472 63.758 63.200 0.144 0.000 0.819 214 S HN 0.889 nan 8.310 nan 0.000 0.607 215 W N -0.539 120.643 121.300 -0.196 0.000 2.881 215 W HA 0.594 5.254 4.660 0.001 0.000 0.380 215 W C -0.732 175.632 176.519 -0.258 0.000 1.170 215 W CA -0.555 56.632 57.345 -0.262 0.000 1.171 215 W CB 0.293 29.467 29.460 -0.477 0.000 1.464 215 W HN 0.499 nan 8.180 nan 0.000 0.574 216 G N 0.277 109.131 108.800 0.091 0.000 2.601 216 G HA2 0.443 4.399 3.960 -0.007 0.000 0.291 216 G HA3 0.443 4.399 3.960 -0.007 0.000 0.291 216 G C -1.708 173.289 174.900 0.161 0.000 1.456 216 G CA -0.874 44.216 45.100 -0.018 0.000 0.804 216 G HN 0.480 nan 8.290 nan 0.000 0.499 220 c N -0.136 118.480 118.600 0.026 0.000 2.516 220 c HA 0.729 5.294 4.570 -0.007 0.000 0.338 220 c C 0.994 175.095 174.090 0.017 0.000 1.132 220 c CA 0.572 56.913 56.329 0.019 0.000 1.310 220 c CB 0.257 42.783 42.510 0.027 0.000 1.898 220 c HN 2.507 nan 8.230 nan 0.000 0.452 221 A N 2.622 125.445 122.820 0.006 0.000 2.860 221 A HA -0.225 4.090 4.320 -0.007 0.000 0.267 221 A C 1.181 178.756 177.584 -0.014 0.000 1.421 221 A CA 1.738 53.776 52.037 0.002 0.000 0.831 221 A CB -1.493 17.518 19.000 0.018 0.000 1.041 221 A HN 0.945 nan 8.150 nan 0.000 0.623 222 R N -0.843 119.642 120.500 -0.025 0.000 0.578 222 R HA 0.348 4.683 4.340 -0.007 0.000 0.048 222 R C 2.020 178.274 176.300 -0.076 0.000 0.480 222 R CA 0.345 56.425 56.100 -0.033 0.000 2.166 222 R CB -0.677 29.612 30.300 -0.019 0.000 0.498 222 R HN 1.342 nan 8.270 nan 0.000 0.803 223 G N 1.497 110.186 108.800 -0.185 0.000 2.374 223 G HA2 -0.307 3.648 3.960 -0.007 0.000 0.322 223 G HA3 -0.307 3.648 3.960 -0.007 0.000 0.322 223 G C -0.073 174.647 174.900 -0.301 0.000 0.986 223 G CA 1.284 46.258 45.100 -0.211 0.000 0.712 223 G HN 0.142 nan 8.290 nan 0.000 0.525 224 K N -1.164 119.009 120.400 -0.379 0.000 2.328 224 K HA 0.678 4.994 4.320 -0.007 0.000 0.246 224 K C -0.859 175.452 176.600 -0.483 0.000 0.955 224 K CA -0.763 55.341 56.287 -0.306 0.000 0.817 224 K CB 1.756 34.193 32.500 -0.105 0.000 1.208 224 K HN 0.118 nan 8.250 nan 0.000 0.432 225 Y N -1.291 118.998 120.300 -0.019 0.000 2.662 225 Y HA 0.521 5.066 4.550 -0.008 0.000 0.335 225 Y C 0.923 176.763 175.900 -0.100 0.000 1.066 225 Y CA -1.022 57.059 58.100 -0.031 0.000 1.116 225 Y CB 1.426 39.876 38.460 -0.016 0.000 1.308 225 Y HN 0.669 nan 8.280 nan 0.000 0.502 226 G N 1.293 110.183 108.800 0.151 0.000 2.372 226 G HA2 0.535 4.491 3.960 -0.007 0.000 0.283 226 G HA3 0.535 4.491 3.960 -0.007 0.000 0.283 226 G C -1.101 173.685 174.900 -0.190 0.000 1.177 226 G CA -0.347 44.728 45.100 -0.042 0.000 0.842 226 G HN 0.292 nan 8.290 nan 0.000 0.503 227 I N 1.762 121.933 120.570 -0.665 0.000 2.378 227 I HA 0.379 4.544 4.170 -0.007 0.000 0.291 227 I C -0.964 174.637 176.117 -0.860 0.000 0.992 227 I CA -1.444 59.364 61.300 -0.819 0.000 1.154 227 I CB 0.951 37.959 38.000 -1.653 0.000 1.315 227 I HN 0.335 nan 8.210 nan 0.000 0.448 228 Y N 2.783 122.631 120.300 -0.752 0.000 2.485 228 Y HA 0.402 4.948 4.550 -0.006 0.000 0.345 228 Y C 0.839 176.428 175.900 -0.519 0.000 0.998 228 Y CA -0.983 56.691 58.100 -0.711 0.000 1.059 228 Y CB 1.568 39.310 38.460 -1.196 0.000 1.234 228 Y HN 0.408 nan 8.280 nan 0.000 0.461 229 T N 2.842 117.358 114.554 -0.064 0.000 2.888 229 T HA 0.050 4.395 4.350 -0.007 0.000 0.301 229 T C 0.092 174.919 174.700 0.212 0.000 1.001 229 T CA -0.426 61.725 62.100 0.085 0.000 1.147 229 T CB 0.087 68.996 68.868 0.067 0.000 0.931 229 T HN 0.375 nan 8.240 nan 0.000 0.541 230 K N 3.986 124.586 120.400 0.335 0.000 2.228 230 K HA 0.165 4.481 4.320 -0.007 0.000 0.284 230 K C 1.097 177.926 176.600 0.381 0.000 1.088 230 K CA -0.333 56.219 56.287 0.442 0.000 0.941 230 K CB -0.001 32.680 32.500 0.303 0.000 1.158 230 K HN 0.382 nan 8.250 nan 0.000 0.438 231 V N 3.015 123.150 119.914 0.369 0.000 2.392 231 V HA -0.298 3.817 4.120 -0.007 0.000 0.249 231 V C 2.260 178.513 176.094 0.265 0.000 1.059 231 V CA 2.439 64.947 62.300 0.347 0.000 1.051 231 V CB -0.774 31.219 31.823 0.285 0.000 0.658 231 V HN 0.950 nan 8.190 nan 0.000 0.455 232 T N -0.930 113.709 114.554 0.141 0.000 2.849 232 T HA -0.174 4.171 4.350 -0.007 0.000 0.270 232 T C 1.772 176.470 174.700 -0.003 0.000 1.066 232 T CA 1.396 63.529 62.100 0.055 0.000 1.130 232 T CB -0.479 68.371 68.868 -0.030 0.000 0.864 232 T HN 0.515 nan 8.240 nan 0.000 0.481 233 A N 0.158 122.925 122.820 -0.088 0.000 2.167 233 A HA 0.374 4.689 4.320 -0.007 0.000 0.214 233 A C 1.294 178.540 177.584 -0.563 0.000 1.151 233 A CA 0.308 52.120 52.037 -0.375 0.000 0.735 233 A CB -0.620 18.018 19.000 -0.604 0.000 0.802 233 A HN 0.579 nan 8.150 nan 0.000 0.467 234 F N -1.383 118.633 119.950 0.110 0.000 2.724 234 F HA 0.328 4.850 4.527 -0.008 0.000 0.310 234 F C 1.269 177.238 175.800 0.280 0.000 1.107 234 F CA -0.451 57.664 58.000 0.191 0.000 1.218 234 F CB -0.085 38.991 39.000 0.127 0.000 1.042 234 F HN 0.019 nan 8.300 nan 0.000 0.540 235 L N 0.157 121.558 121.223 0.297 0.000 2.013 235 L HA -0.260 4.076 4.340 -0.007 0.000 0.212 235 L C 2.459 179.467 176.870 0.230 0.000 1.073 235 L CA 1.671 56.657 54.840 0.243 0.000 0.753 235 L CB -0.449 41.702 42.059 0.153 0.000 0.890 235 L HN 0.114 nan 8.230 nan 0.000 0.432 236 K N -1.131 119.394 120.400 0.209 0.000 2.097 236 K HA -0.243 4.073 4.320 -0.007 0.000 0.206 236 K C 1.943 178.678 176.600 0.225 0.000 1.049 236 K CA 1.822 58.213 56.287 0.173 0.000 0.933 236 K CB -0.316 32.268 32.500 0.141 0.000 0.717 236 K HN 0.354 nan 8.250 nan 0.000 0.442 237 W N 1.843 123.228 121.300 0.142 0.000 2.363 237 W HA -0.135 4.521 4.660 -0.007 0.000 0.296 237 W C 1.565 178.150 176.519 0.111 0.000 1.212 237 W CA 1.206 58.644 57.345 0.154 0.000 1.260 237 W CB -0.109 29.532 29.460 0.302 0.000 1.131 237 W HN -0.084 nan 8.180 nan 0.000 0.530 238 I N 0.434 121.255 120.570 0.417 0.000 2.252 238 I HA -0.297 3.868 4.170 -0.007 0.000 0.245 238 I C 2.094 178.169 176.117 -0.069 0.000 1.102 238 I CA 1.616 63.020 61.300 0.175 0.000 1.385 238 I CB -0.648 37.531 38.000 0.298 0.000 1.064 238 I HN -0.096 nan 8.210 nan 0.000 0.414 239 D N 0.866 121.263 120.400 -0.005 0.000 2.097 239 D HA -0.151 4.484 4.640 -0.007 0.000 0.195 239 D C 2.328 178.545 176.300 -0.138 0.000 0.989 239 D CA 1.249 55.212 54.000 -0.062 0.000 0.827 239 D CB -0.211 40.587 40.800 -0.003 0.000 0.966 239 D HN 0.266 nan 8.370 nan 0.000 0.456 240 R N 0.523 120.939 120.500 -0.141 0.000 2.082 240 R HA -0.123 4.213 4.340 -0.007 0.000 0.234 240 R C 2.425 178.559 176.300 -0.278 0.000 1.136 240 R CA 1.559 57.551 56.100 -0.179 0.000 0.935 240 R CB -0.687 29.508 30.300 -0.175 0.000 0.842 240 R HN 0.067 nan 8.270 nan 0.000 0.430 241 S N 0.634 116.063 115.700 -0.452 0.000 2.407 241 S HA -0.174 4.291 4.470 -0.007 0.000 0.235 241 S C 1.631 175.986 174.600 -0.408 0.000 1.036 241 S CA 1.350 59.243 58.200 -0.510 0.000 1.013 241 S CB -0.113 62.578 63.200 -0.847 0.000 0.820 241 S HN 0.252 nan 8.310 nan 0.000 0.476 242 M N 0.086 119.388 119.600 -0.496 0.000 2.654 242 M HA 0.176 4.652 4.480 -0.007 0.000 0.217 242 M C 1.221 177.320 176.300 -0.334 0.000 1.183 242 M CA 0.316 55.135 55.300 -0.801 0.000 0.991 242 M CB 0.056 32.167 32.600 -0.814 0.000 1.749 242 M HN 0.293 nan 8.290 nan 0.000 0.475 243 K N -0.808 119.484 120.400 -0.180 0.000 2.890 243 K HA 0.412 4.727 4.320 -0.007 0.000 0.202 243 K C 0.654 177.222 176.600 -0.054 0.000 1.592 243 K CA 0.884 57.125 56.287 -0.077 0.000 1.197 243 K CB 0.955 33.408 32.500 -0.078 0.000 1.913 243 K HN 0.261 nan 8.250 nan 0.000 0.550 244 T N 0.000 114.506 114.554 -0.080 0.000 3.816 244 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 244 T CA 0.000 nan 62.100 nan 0.000 1.349 244 T CB 0.000 nan 68.868 nan 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658