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 2uwp_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 KWIDRSMKTR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.072 176.117 -0.074 0.000 1.063 16 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 16 I CB 0.000 37.971 38.000 -0.049 0.000 1.214 17 V N 5.287 125.161 119.914 -0.065 0.000 2.406 17 V HA 0.795 4.912 4.120 -0.005 0.000 0.272 17 V C 1.017 177.070 176.094 -0.068 0.000 1.043 17 V CA 0.874 63.110 62.300 -0.106 0.000 0.915 17 V CB 0.577 32.368 31.823 -0.054 0.000 0.988 17 V HN 1.179 nan 8.190 nan 0.000 0.466 18 G N 3.940 112.687 108.800 -0.087 0.000 2.553 18 G HA2 0.326 4.284 3.960 -0.005 0.000 0.242 18 G HA3 0.326 4.284 3.960 -0.005 0.000 0.242 18 G C 0.559 175.435 174.900 -0.041 0.000 1.277 18 G CA -0.301 44.774 45.100 -0.042 0.000 0.910 18 G HN 2.366 nan 8.290 nan 0.000 0.576 19 G N -2.077 106.709 108.800 -0.023 0.000 2.601 19 G HA2 0.298 4.255 3.960 -0.005 0.000 0.252 19 G HA3 0.298 4.255 3.960 -0.005 0.000 0.252 19 G C -0.228 174.652 174.900 -0.032 0.000 1.294 19 G CA 1.124 46.208 45.100 -0.026 0.000 0.912 19 G HN 1.667 nan 8.290 nan 0.000 0.574 20 Q N -0.184 119.591 119.800 -0.041 0.000 2.495 20 Q HA 0.478 4.815 4.340 -0.005 0.000 0.287 20 Q C -0.206 175.755 176.000 -0.066 0.000 1.078 20 Q CA -0.789 54.988 55.803 -0.043 0.000 0.793 20 Q CB 1.594 30.312 28.738 -0.034 0.000 1.459 20 Q HN 0.757 nan 8.270 nan 0.000 0.422 21 E N 0.277 120.438 120.200 -0.066 0.000 2.398 21 E HA 0.120 4.467 4.350 -0.005 0.000 0.263 21 E C -0.558 175.980 176.600 -0.102 0.000 1.046 21 E CA -0.082 56.264 56.400 -0.089 0.000 0.908 21 E CB 0.691 30.349 29.700 -0.070 0.000 0.963 21 E HN 0.393 nan 8.360 nan 0.000 0.431 22 c N 4.619 123.133 118.600 -0.143 0.000 2.627 22 c HA 0.116 4.683 4.570 -0.005 0.000 0.404 22 c C 0.668 174.680 174.090 -0.129 0.000 1.340 22 c CA -0.665 55.571 56.329 -0.154 0.000 1.758 22 c CB -0.767 41.614 42.510 -0.214 0.000 2.501 22 c HN 0.501 nan 8.230 nan 0.000 0.588 23 K N 1.720 122.054 120.400 -0.111 0.000 2.127 23 K HA 0.190 4.507 4.320 -0.005 0.000 0.240 23 K C -0.018 176.518 176.600 -0.106 0.000 1.024 23 K CA -0.511 55.722 56.287 -0.089 0.000 0.918 23 K CB 0.361 32.821 32.500 -0.067 0.000 1.108 23 K HN 0.600 nan 8.250 nan 0.000 0.485 24 D N 0.186 120.536 120.400 -0.083 0.000 2.520 24 D HA 0.069 4.706 4.640 -0.005 0.000 0.243 24 D C 0.976 177.210 176.300 -0.110 0.000 1.160 24 D CA 1.814 55.763 54.000 -0.085 0.000 0.877 24 D CB -0.067 40.698 40.800 -0.058 0.000 1.150 24 D HN 0.670 nan 8.370 nan 0.000 0.494 25 G N 3.611 112.323 108.800 -0.146 0.000 2.184 25 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.264 25 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.264 25 G C 0.970 175.698 174.900 -0.288 0.000 0.975 25 G CA 0.558 45.543 45.100 -0.191 0.000 0.642 25 G HN 0.602 nan 8.290 nan 0.000 0.536 26 E N -1.130 118.895 120.200 -0.292 0.000 2.299 26 E HA 0.133 4.480 4.350 -0.005 0.000 0.193 26 E C 0.789 177.042 176.600 -0.579 0.000 0.998 26 E CA 0.952 57.145 56.400 -0.346 0.000 0.851 26 E CB 0.180 29.749 29.700 -0.218 0.000 0.795 26 E HN 0.502 nan 8.360 nan 0.000 0.492 27 c N 1.630 119.834 118.600 -0.661 0.000 3.290 27 c HA 0.224 4.791 4.570 -0.005 0.000 0.206 27 c C -1.622 171.815 174.090 -1.089 0.000 1.639 27 c CA -1.040 54.732 56.329 -0.928 0.000 1.408 27 c CB 0.133 42.361 42.510 -0.469 0.000 2.197 27 c HN 0.276 nan 8.230 nan 0.000 0.508 28 P HA -0.063 nan 4.420 nan 0.000 0.233 28 P C 0.726 177.733 177.300 -0.489 0.000 1.167 28 P CA 1.125 63.797 63.100 -0.715 0.000 0.770 28 P CB -0.026 31.344 31.700 -0.550 0.000 0.837 29 W N -0.614 120.629 121.300 -0.095 0.000 3.353 29 W HA 0.430 5.087 4.660 -0.005 0.000 0.304 29 W C 0.514 177.024 176.519 -0.015 0.000 1.273 29 W CA -0.762 56.546 57.345 -0.061 0.000 1.773 29 W CB -1.450 27.971 29.460 -0.064 0.000 1.095 29 W HN -0.139 nan 8.180 nan 0.000 0.676 30 Q N 2.619 122.401 119.800 -0.031 0.000 2.313 30 Q HA 0.493 4.831 4.340 -0.005 0.000 0.266 30 Q C -0.406 175.654 176.000 0.100 0.000 0.989 30 Q CA 0.190 56.037 55.803 0.073 0.000 0.890 30 Q CB 1.063 29.789 28.738 -0.020 0.000 1.200 30 Q HN 0.252 nan 8.270 nan 0.000 0.396 31 A N 3.837 126.729 122.820 0.121 0.000 2.380 31 A HA 0.769 5.086 4.320 -0.005 0.000 0.315 31 A C -1.789 175.842 177.584 0.078 0.000 1.101 31 A CA -0.739 51.356 52.037 0.096 0.000 0.771 31 A CB 1.315 20.366 19.000 0.084 0.000 1.287 31 A HN 0.682 nan 8.150 nan 0.000 0.436 32 L N 1.737 122.977 121.223 0.029 0.000 2.376 32 L HA 0.553 4.890 4.340 -0.005 0.000 0.275 32 L C -1.153 175.631 176.870 -0.143 0.000 0.987 32 L CA -0.283 54.520 54.840 -0.062 0.000 0.828 32 L CB 1.373 43.352 42.059 -0.134 0.000 1.249 32 L HN 0.627 nan 8.230 nan 0.000 0.409 33 L N 6.482 127.505 121.223 -0.333 0.000 2.290 33 L HA 0.455 4.793 4.340 -0.005 0.000 0.284 33 L C -0.085 176.508 176.870 -0.462 0.000 1.078 33 L CA -0.423 54.140 54.840 -0.461 0.000 0.815 33 L CB 0.729 42.180 42.059 -1.013 0.000 1.162 33 L HN 0.627 nan 8.230 nan 0.000 0.435 34 I N 0.344 120.916 120.570 0.003 0.000 2.530 34 I HA 0.501 4.668 4.170 -0.005 0.000 0.297 34 I C -0.206 176.171 176.117 0.433 0.000 1.011 34 I CA -0.934 60.469 61.300 0.171 0.000 1.107 34 I CB 1.743 39.785 38.000 0.070 0.000 1.285 34 I HN 0.529 nan 8.210 nan 0.000 0.436 35 N N 3.259 122.214 118.700 0.425 0.000 2.418 35 N HA 0.161 4.898 4.740 -0.005 0.000 0.283 35 N C 0.391 175.992 175.510 0.152 0.000 1.267 35 N CA -0.394 52.822 53.050 0.276 0.000 0.975 35 N CB 0.200 38.740 38.487 0.088 0.000 1.167 35 N HN 0.720 nan 8.380 nan 0.000 0.581 36 E N -0.699 119.554 120.200 0.088 0.000 2.219 36 E HA -0.195 4.152 4.350 -0.005 0.000 0.198 36 E C 0.374 176.998 176.600 0.040 0.000 0.998 36 E CA 1.285 57.716 56.400 0.052 0.000 0.818 36 E CB -0.173 29.543 29.700 0.027 0.000 0.741 36 E HN 0.659 nan 8.360 nan 0.000 0.477 37 E N 0.183 120.409 120.200 0.042 0.000 2.437 37 E HA 0.066 4.413 4.350 -0.005 0.000 0.189 37 E C -0.386 176.234 176.600 0.033 0.000 1.054 37 E CA -0.165 56.253 56.400 0.031 0.000 0.874 37 E CB -0.082 29.634 29.700 0.026 0.000 1.011 37 E HN 0.250 nan 8.360 nan 0.000 0.474 38 N N 1.396 120.122 118.700 0.045 0.000 2.747 38 N HA -0.196 4.541 4.740 -0.005 0.000 0.249 38 N C -1.117 174.405 175.510 0.020 0.000 1.107 38 N CA 0.480 53.548 53.050 0.030 0.000 0.707 38 N CB -0.620 37.871 38.487 0.006 0.000 1.054 38 N HN 0.283 nan 8.380 nan 0.000 0.555 39 E N -0.022 120.213 120.200 0.058 0.000 2.179 39 E HA 0.463 4.810 4.350 -0.005 0.000 0.275 39 E C 0.571 177.231 176.600 0.099 0.000 0.945 39 E CA -0.651 55.781 56.400 0.054 0.000 0.792 39 E CB 1.365 31.108 29.700 0.072 0.000 1.125 39 E HN 0.263 nan 8.360 nan 0.000 0.397 40 G N 1.541 110.344 108.800 0.004 0.000 2.442 40 G HA2 0.262 4.219 3.960 -0.005 0.000 0.249 40 G HA3 0.262 4.219 3.960 -0.005 0.000 0.249 40 G C -0.026 174.926 174.900 0.086 0.000 1.263 40 G CA -0.212 44.861 45.100 -0.045 0.000 0.846 40 G HN 0.625 nan 8.290 nan 0.000 0.555 41 F N -1.028 118.903 119.950 -0.032 0.000 2.834 41 F HA 0.558 5.082 4.527 -0.004 0.000 0.332 41 F C 0.327 176.111 175.800 -0.027 0.000 1.056 41 F CA -1.278 56.709 58.000 -0.021 0.000 1.178 41 F CB 0.163 39.145 39.000 -0.031 0.000 1.037 41 F HN 0.498 nan 8.300 nan 0.000 0.580 42 c N 0.508 118.766 118.600 -0.569 0.000 3.288 42 c HA 0.815 5.383 4.570 -0.005 0.000 0.318 42 c C 0.590 174.494 174.090 -0.311 0.000 1.356 42 c CA -0.488 55.613 56.329 -0.381 0.000 1.359 42 c CB 1.232 43.448 42.510 -0.491 0.000 1.688 42 c HN 0.687 nan 8.230 nan 0.000 0.467 43 G N -0.235 108.475 108.800 -0.151 0.000 2.601 43 G HA2 0.837 4.794 3.960 -0.005 0.000 0.317 43 G HA3 0.837 4.794 3.960 -0.005 0.000 0.317 43 G C -0.455 174.407 174.900 -0.064 0.000 1.246 43 G CA 0.093 45.160 45.100 -0.055 0.000 1.012 43 G HN 1.346 nan 8.290 nan 0.000 0.494 44 G N -2.041 106.769 108.800 0.016 0.000 2.649 44 G HA2 0.562 4.519 3.960 -0.005 0.000 0.290 44 G HA3 0.562 4.519 3.960 -0.005 0.000 0.290 44 G C -1.366 173.602 174.900 0.114 0.000 1.426 44 G CA -0.378 44.750 45.100 0.047 0.000 0.794 44 G HN 0.667 nan 8.290 nan 0.000 0.483 45 T N 1.005 115.642 114.554 0.139 0.000 2.824 45 T HA 0.463 4.810 4.350 -0.005 0.000 0.282 45 T C 0.217 175.026 174.700 0.181 0.000 0.993 45 T CA -0.230 61.981 62.100 0.185 0.000 0.967 45 T CB 1.292 70.259 68.868 0.166 0.000 0.960 45 T HN 0.414 nan 8.240 nan 0.000 0.441 46 I N 4.051 124.744 120.570 0.206 0.000 2.505 46 I HA 0.089 4.256 4.170 -0.005 0.000 0.287 46 I C 1.047 177.270 176.117 0.177 0.000 1.104 46 I CA 0.055 61.468 61.300 0.188 0.000 1.387 46 I CB 0.596 38.705 38.000 0.182 0.000 1.404 46 I HN 0.600 nan 8.210 nan 0.000 0.528 47 L N 5.158 126.497 121.223 0.194 0.000 2.408 47 L HA 0.143 4.480 4.340 -0.005 0.000 0.215 47 L C 0.809 177.804 176.870 0.209 0.000 1.081 47 L CA 0.308 55.254 54.840 0.177 0.000 0.840 47 L CB -0.051 42.123 42.059 0.191 0.000 1.002 47 L HN 0.813 nan 8.230 nan 0.000 0.468 48 S N -1.998 113.878 115.700 0.293 0.000 2.656 48 S HA 0.062 4.529 4.470 -0.005 0.000 0.265 48 S C 0.355 175.172 174.600 0.362 0.000 1.132 48 S CA -0.299 58.126 58.200 0.375 0.000 0.819 48 S CB 0.977 64.392 63.200 0.358 0.000 1.119 48 S HN 0.260 nan 8.310 nan 0.000 0.476 49 E N 0.109 120.435 120.200 0.211 0.000 2.204 49 E HA -0.088 4.259 4.350 -0.005 0.000 0.195 49 E C 0.605 176.962 176.600 -0.405 0.000 0.990 49 E CA 1.327 57.564 56.400 -0.272 0.000 0.821 49 E CB -0.469 28.878 29.700 -0.588 0.000 0.750 49 E HN 0.571 nan 8.360 nan 0.000 0.477 50 F N -0.742 119.179 119.950 -0.050 0.000 2.720 50 F HA 0.294 4.818 4.527 -0.005 0.000 0.301 50 F C -0.077 175.440 175.800 -0.472 0.000 1.103 50 F CA -0.209 57.615 58.000 -0.294 0.000 1.291 50 F CB 0.624 39.361 39.000 -0.438 0.000 1.086 50 F HN -0.136 nan 8.300 nan 0.000 0.592 51 Y N 0.521 120.934 120.300 0.188 0.000 2.425 51 Y HA 0.562 5.108 4.550 -0.005 0.000 0.344 51 Y C -0.216 175.757 175.900 0.122 0.000 0.969 51 Y CA -1.523 56.664 58.100 0.145 0.000 1.052 51 Y CB 1.533 40.072 38.460 0.132 0.000 1.215 51 Y HN -0.351 nan 8.280 nan 0.000 0.451 52 I N 4.293 125.025 120.570 0.271 0.000 2.474 52 I HA 0.283 4.451 4.170 -0.005 0.000 0.294 52 I C -0.860 175.382 176.117 0.208 0.000 1.005 52 I CA -0.933 60.488 61.300 0.202 0.000 1.113 52 I CB 1.675 39.764 38.000 0.148 0.000 1.289 52 I HN 0.432 nan 8.210 nan 0.000 0.436 53 L N 5.555 126.886 121.223 0.179 0.000 2.289 53 L HA 0.671 5.008 4.340 -0.005 0.000 0.285 53 L C 0.061 176.998 176.870 0.110 0.000 1.049 53 L CA 0.752 55.692 54.840 0.166 0.000 0.804 53 L CB 1.452 43.613 42.059 0.170 0.000 1.195 53 L HN 0.809 nan 8.230 nan 0.000 0.428 54 T N 3.016 117.615 114.554 0.074 0.000 2.681 54 T HA 0.808 5.156 4.350 -0.005 0.000 0.296 54 T C -1.318 173.338 174.700 -0.073 0.000 1.157 54 T CA -0.091 62.001 62.100 -0.014 0.000 1.025 54 T CB 1.205 70.033 68.868 -0.067 0.000 1.441 54 T HN 0.843 nan 8.240 nan 0.000 0.504 55 A N 0.646 123.358 122.820 -0.180 0.000 2.309 55 A HA 0.719 5.036 4.320 -0.005 0.000 0.298 55 A C 1.469 178.823 177.584 -0.385 0.000 1.165 55 A CA 0.232 52.108 52.037 -0.269 0.000 0.821 55 A CB 0.326 19.111 19.000 -0.358 0.000 1.102 55 A HN 1.182 nan 8.150 nan 0.000 0.500 56 A N 1.301 123.853 122.820 -0.447 0.000 1.978 56 A HA -0.179 4.138 4.320 -0.005 0.000 0.220 56 A C 1.813 178.957 177.584 -0.733 0.000 1.170 56 A CA 1.870 53.531 52.037 -0.628 0.000 0.636 56 A CB -1.012 17.444 19.000 -0.907 0.000 0.810 56 A HN 1.097 nan 8.150 nan 0.000 0.448 57 H N -1.856 116.761 119.070 -0.755 0.000 2.491 57 H HA -0.080 4.473 4.556 -0.005 0.000 0.290 57 H C 1.875 177.162 175.328 -0.069 0.000 1.050 57 H CA 1.386 57.191 56.048 -0.405 0.000 1.309 57 H CB -0.820 28.590 29.762 -0.587 0.000 1.392 57 H HN 0.409 nan 8.280 nan 0.000 0.554 58 c N 1.308 119.581 118.600 -0.545 0.000 2.419 58 c HA -0.018 4.549 4.570 -0.005 0.000 0.281 58 c C 2.966 177.008 174.090 -0.081 0.000 1.336 58 c CA 0.330 56.504 56.329 -0.259 0.000 1.770 58 c CB -1.068 41.226 42.510 -0.360 0.000 1.929 58 c HN 0.526 nan 8.230 nan 0.000 0.509 59 L N -1.262 119.863 121.223 -0.163 0.000 2.362 59 L HA -0.098 4.239 4.340 -0.005 0.000 0.219 59 L C 0.551 177.280 176.870 -0.236 0.000 1.134 59 L CA 1.013 55.740 54.840 -0.188 0.000 0.807 59 L CB -0.471 41.434 42.059 -0.256 0.000 0.927 59 L HN 0.407 nan 8.230 nan 0.000 0.447 60 Y N 0.820 121.122 120.300 0.003 0.000 2.832 60 Y HA 0.416 4.967 4.550 0.001 0.000 0.372 60 Y C 1.150 177.040 175.900 -0.016 0.000 1.238 60 Y CA -1.020 57.098 58.100 0.030 0.000 1.713 60 Y CB -0.677 37.829 38.460 0.078 0.000 1.809 60 Y HN 0.019 nan 8.280 nan 0.000 0.472 61 A N 1.068 123.663 122.820 -0.376 0.000 2.622 61 A HA -0.191 4.126 4.320 -0.005 0.000 0.236 61 A C 1.403 178.960 177.584 -0.045 0.000 1.003 61 A CA 0.432 52.265 52.037 -0.339 0.000 0.781 61 A CB 0.330 18.912 19.000 -0.696 0.000 0.902 61 A HN 0.825 nan 8.150 nan 0.000 0.496 62 K N 1.114 121.503 120.400 -0.019 0.000 2.057 62 K HA -0.081 4.237 4.320 -0.005 0.000 0.206 62 K C 1.107 177.737 176.600 0.051 0.000 1.050 62 K CA 1.557 57.856 56.287 0.020 0.000 0.935 62 K CB 0.085 32.587 32.500 0.003 0.000 0.715 62 K HN 0.691 nan 8.250 nan 0.000 0.439 63 R N 0.345 120.886 120.500 0.068 0.000 2.533 63 R HA 0.276 4.613 4.340 -0.005 0.000 0.288 63 R C -1.689 174.705 176.300 0.157 0.000 1.039 63 R CA -0.619 55.500 56.100 0.031 0.000 0.909 63 R CB 1.055 31.349 30.300 -0.010 0.000 1.195 63 R HN -0.001 nan 8.270 nan 0.000 0.438 64 F N 0.674 120.669 119.950 0.075 0.000 2.643 64 F HA 0.666 5.189 4.527 -0.006 0.000 0.314 64 F C -1.290 174.573 175.800 0.105 0.000 1.096 64 F CA -1.065 57.026 58.000 0.153 0.000 0.953 64 F CB 1.439 40.651 39.000 0.353 0.000 1.345 64 F HN 0.266 nan 8.300 nan 0.000 0.468 65 K N 0.639 121.227 120.400 0.313 0.000 2.349 65 K HA 0.822 5.139 4.320 -0.005 0.000 0.243 65 K C -1.784 174.973 176.600 0.263 0.000 1.058 65 K CA -1.340 55.051 56.287 0.174 0.000 0.871 65 K CB 2.711 35.264 32.500 0.088 0.000 1.337 65 K HN 0.488 nan 8.250 nan 0.000 0.469 66 V N 1.497 121.521 119.914 0.184 0.000 2.444 66 V HA 0.392 4.509 4.120 -0.005 0.000 0.294 66 V C -0.610 175.561 176.094 0.128 0.000 1.022 66 V CA -0.781 61.613 62.300 0.156 0.000 0.850 66 V CB 1.431 33.350 31.823 0.160 0.000 0.992 66 V HN 0.589 nan 8.190 nan 0.000 0.426 67 R N 3.590 124.132 120.500 0.071 0.000 2.393 67 R HA 0.803 5.140 4.340 -0.005 0.000 0.310 67 R C -0.838 175.504 176.300 0.069 0.000 0.968 67 R CA -0.379 55.756 56.100 0.058 0.000 0.867 67 R CB 1.773 32.065 30.300 -0.013 0.000 1.124 67 R HN 0.690 nan 8.270 nan 0.000 0.450 68 V N 0.816 120.789 119.914 0.098 0.000 3.001 68 V HA 0.824 4.941 4.120 -0.005 0.000 0.314 68 V C 0.509 176.647 176.094 0.074 0.000 1.099 68 V CA -0.085 62.269 62.300 0.090 0.000 0.989 68 V CB 1.617 33.498 31.823 0.097 0.000 1.040 68 V HN 0.940 nan 8.190 nan 0.000 0.434 69 G N 1.088 109.921 108.800 0.055 0.000 2.176 69 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.252 69 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.252 69 G C -0.338 174.587 174.900 0.042 0.000 1.024 69 G CA 0.585 45.704 45.100 0.032 0.000 0.755 69 G HN 1.295 nan 8.290 nan 0.000 0.507 70 D N -1.217 119.234 120.400 0.086 0.000 2.375 70 D HA 0.634 5.271 4.640 -0.005 0.000 0.247 70 D C 1.261 177.717 176.300 0.260 0.000 1.061 70 D CA -0.936 53.138 54.000 0.123 0.000 0.834 70 D CB 0.826 41.662 40.800 0.060 0.000 1.247 70 D HN 0.130 nan 8.370 nan 0.000 0.489 71 R N 1.995 122.609 120.500 0.190 0.000 2.394 71 R HA 0.196 4.533 4.340 -0.005 0.000 0.220 71 R C -0.076 176.366 176.300 0.237 0.000 0.887 71 R CA -0.253 55.946 56.100 0.166 0.000 1.034 71 R CB 0.519 30.826 30.300 0.012 0.000 1.179 71 R HN 0.221 nan 8.270 nan 0.000 0.561 72 N N 0.457 119.282 118.700 0.209 0.000 2.533 72 N HA -0.000 4.737 4.740 -0.005 0.000 0.289 72 N C 0.249 175.819 175.510 0.100 0.000 1.103 72 N CA -0.134 53.013 53.050 0.161 0.000 0.877 72 N CB 1.781 40.315 38.487 0.077 0.000 1.419 72 N HN -0.023 nan 8.380 nan 0.000 0.517 73 T N -0.222 114.379 114.554 0.078 0.000 3.113 73 T HA 0.040 4.387 4.350 -0.005 0.000 0.263 73 T C 0.632 175.325 174.700 -0.012 0.000 1.143 73 T CA 0.975 63.051 62.100 -0.040 0.000 1.090 73 T CB -0.047 68.743 68.868 -0.128 0.000 0.922 73 T HN 0.570 nan 8.240 nan 0.000 0.521 74 E N 0.356 120.566 120.200 0.017 0.000 2.481 74 E HA 0.196 4.543 4.350 -0.005 0.000 0.198 74 E C 0.306 176.912 176.600 0.010 0.000 1.027 74 E CA -0.014 56.393 56.400 0.012 0.000 0.900 74 E CB 0.398 30.111 29.700 0.021 0.000 0.993 74 E HN 0.639 nan 8.360 nan 0.000 0.482 75 Q N 0.256 120.063 119.800 0.011 0.000 2.416 75 Q HA 0.298 4.635 4.340 -0.005 0.000 0.281 75 Q C -1.107 174.896 176.000 0.005 0.000 1.067 75 Q CA -0.543 55.265 55.803 0.008 0.000 0.809 75 Q CB 2.273 31.018 28.738 0.011 0.000 1.418 75 Q HN 0.009 nan 8.270 nan 0.000 0.411 76 E N 1.333 121.534 120.200 0.001 0.000 2.044 76 E HA 0.058 4.405 4.350 -0.005 0.000 0.282 76 E C -0.315 176.285 176.600 0.002 0.000 1.031 76 E CA -0.017 56.383 56.400 -0.001 0.000 0.824 76 E CB 0.799 30.496 29.700 -0.005 0.000 1.076 76 E HN 0.464 nan 8.360 nan 0.000 0.395 77 E N 1.558 121.761 120.200 0.005 0.000 2.285 77 E HA -0.005 4.342 4.350 -0.005 0.000 0.194 77 E C 1.344 177.944 176.600 -0.000 0.000 0.997 77 E CA 0.761 57.163 56.400 0.003 0.000 0.845 77 E CB 0.243 29.947 29.700 0.007 0.000 0.782 77 E HN 0.827 nan 8.360 nan 0.000 0.491 78 G N -0.614 108.185 108.800 -0.000 0.000 2.213 78 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.226 78 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.226 78 G C 1.002 175.903 174.900 0.001 0.000 0.992 78 G CA 0.046 45.145 45.100 -0.002 0.000 0.632 78 G HN 0.481 nan 8.290 nan 0.000 0.511 79 G N -0.015 108.788 108.800 0.004 0.000 3.020 79 G HA2 0.470 4.427 3.960 -0.005 0.000 0.217 79 G HA3 0.470 4.427 3.960 -0.005 0.000 0.217 79 G C 0.374 175.286 174.900 0.019 0.000 1.144 79 G CA 0.593 45.699 45.100 0.010 0.000 0.760 79 G HN 0.511 nan 8.290 nan 0.000 0.548 80 E N 0.465 120.674 120.200 0.015 0.000 2.398 80 E HA 0.543 4.890 4.350 -0.005 0.000 0.263 80 E C 0.072 176.684 176.600 0.019 0.000 1.046 80 E CA 0.368 56.780 56.400 0.019 0.000 0.908 80 E CB 1.343 31.046 29.700 0.005 0.000 0.963 80 E HN 0.237 nan 8.360 nan 0.000 0.431 81 A N 2.115 124.960 122.820 0.042 0.000 2.459 81 A HA 0.519 4.836 4.320 -0.005 0.000 0.296 81 A C -1.172 176.443 177.584 0.051 0.000 1.039 81 A CA -0.751 51.304 52.037 0.029 0.000 0.698 81 A CB 1.201 20.261 19.000 0.100 0.000 1.261 81 A HN 0.346 nan 8.150 nan 0.000 0.405 82 V N 3.810 123.686 119.914 -0.062 0.000 2.472 82 V HA 0.464 4.581 4.120 -0.005 0.000 0.290 82 V C -0.333 175.641 176.094 -0.201 0.000 1.037 82 V CA -0.373 61.903 62.300 -0.040 0.000 0.908 82 V CB 1.360 33.159 31.823 -0.039 0.000 0.985 82 V HN 0.882 nan 8.190 nan 0.000 0.454 83 H N 2.899 121.970 119.070 0.001 0.000 2.589 83 H HA 0.415 4.968 4.556 -0.005 0.000 0.351 83 H C -0.578 174.747 175.328 -0.005 0.000 1.074 83 H CA -0.604 55.441 56.048 -0.006 0.000 1.203 83 H CB 2.142 31.902 29.762 -0.005 0.000 1.558 83 H HN 0.682 nan 8.280 nan 0.000 0.522 84 E N 1.851 122.085 120.200 0.057 0.000 2.366 84 E HA 0.206 4.553 4.350 -0.005 0.000 0.266 84 E C -0.268 176.338 176.600 0.010 0.000 1.051 84 E CA -0.623 55.782 56.400 0.007 0.000 0.884 84 E CB 1.853 31.538 29.700 -0.024 0.000 1.006 84 E HN 0.162 nan 8.360 nan 0.000 0.417 85 V N 2.599 122.471 119.914 -0.071 0.000 2.432 85 V HA 0.005 4.122 4.120 -0.005 0.000 0.275 85 V C 1.206 177.247 176.094 -0.089 0.000 1.043 85 V CA 0.086 62.335 62.300 -0.085 0.000 0.925 85 V CB 1.211 32.914 31.823 -0.200 0.000 0.985 85 V HN 0.817 nan 8.190 nan 0.000 0.466 86 E N 3.988 124.154 120.200 -0.056 0.000 2.166 86 E HA 0.094 4.442 4.350 -0.005 0.000 0.192 86 E C -0.146 176.420 176.600 -0.056 0.000 0.967 86 E CA 0.670 57.035 56.400 -0.058 0.000 0.840 86 E CB 0.777 30.443 29.700 -0.057 0.000 0.795 86 E HN 0.527 nan 8.360 nan 0.000 0.470 87 V N 1.371 121.260 119.914 -0.042 0.000 2.851 87 V HA 0.287 4.404 4.120 -0.005 0.000 0.307 87 V C -0.799 175.310 176.094 0.024 0.000 1.129 87 V CA -0.953 61.339 62.300 -0.014 0.000 0.932 87 V CB 2.028 33.850 31.823 -0.002 0.000 1.024 87 V HN -0.085 nan 8.190 nan 0.000 0.426 88 V N 5.512 125.446 119.914 0.034 0.000 2.370 88 V HA 0.529 4.646 4.120 -0.005 0.000 0.283 88 V C -0.313 175.835 176.094 0.090 0.000 1.023 88 V CA -0.290 62.059 62.300 0.083 0.000 0.857 88 V CB 1.585 33.459 31.823 0.084 0.000 0.985 88 V HN 0.716 nan 8.190 nan 0.000 0.443 89 I N 5.215 125.863 120.570 0.130 0.000 2.428 89 I HA 0.420 4.587 4.170 -0.005 0.000 0.279 89 I C 0.060 176.345 176.117 0.280 0.000 1.040 89 I CA -0.249 61.136 61.300 0.142 0.000 1.171 89 I CB 0.919 38.946 38.000 0.044 0.000 1.312 89 I HN 0.486 nan 8.210 nan 0.000 0.470 90 K N 4.888 125.429 120.400 0.235 0.000 2.156 90 K HA 0.267 4.584 4.320 -0.005 0.000 0.271 90 K C -0.019 176.766 176.600 0.308 0.000 0.995 90 K CA -0.671 55.746 56.287 0.216 0.000 0.890 90 K CB 0.878 33.439 32.500 0.101 0.000 1.073 90 K HN 0.468 nan 8.250 nan 0.000 0.454 91 H N 3.490 122.626 119.070 0.109 0.000 2.964 91 H HA -0.050 4.502 4.556 -0.006 0.000 0.328 91 H C 0.595 175.973 175.328 0.083 0.000 1.030 91 H CA 0.686 56.726 56.048 -0.014 0.000 1.445 91 H CB 0.927 30.386 29.762 -0.506 0.000 1.449 91 H HN 0.743 nan 8.280 nan 0.000 0.581 92 N N 4.389 123.123 118.700 0.056 0.000 2.381 92 N HA -0.135 4.602 4.740 -0.005 0.000 0.182 92 N C 1.007 176.584 175.510 0.111 0.000 1.025 92 N CA 0.934 54.045 53.050 0.103 0.000 0.888 92 N CB -0.136 38.374 38.487 0.039 0.000 0.965 92 N HN 0.526 nan 8.380 nan 0.000 0.438 93 R N -0.975 119.615 120.500 0.150 0.000 2.334 93 R HA 0.161 4.498 4.340 -0.005 0.000 0.220 93 R C -0.284 175.961 176.300 -0.092 0.000 0.917 93 R CA -0.529 55.421 56.100 -0.249 0.000 1.073 93 R CB -0.290 29.375 30.300 -1.058 0.000 1.056 93 R HN 0.157 nan 8.270 nan 0.000 0.506 94 F N 1.716 121.688 119.950 0.038 0.000 2.607 94 F HA -0.026 4.500 4.527 -0.002 0.000 0.374 94 F C 0.298 176.159 175.800 0.102 0.000 1.104 94 F CA 0.528 58.593 58.000 0.110 0.000 1.296 94 F CB 0.782 39.847 39.000 0.108 0.000 1.085 94 F HN -0.251 nan 8.300 nan 0.000 0.584 95 T N 6.377 120.409 114.554 -0.871 0.000 2.949 95 T HA 0.188 4.535 4.350 -0.005 0.000 0.300 95 T C 0.615 174.748 174.700 -0.947 0.000 0.988 95 T CA -0.770 60.891 62.100 -0.730 0.000 0.993 95 T CB 1.055 69.773 68.868 -0.249 0.000 0.984 95 T HN 0.913 nan 8.240 nan 0.000 0.442 96 K N 2.830 122.775 120.400 -0.758 0.000 2.280 96 K HA -0.045 4.272 4.320 -0.005 0.000 0.202 96 K C 1.508 178.023 176.600 -0.141 0.000 1.047 96 K CA 1.488 57.594 56.287 -0.302 0.000 0.942 96 K CB 0.189 32.585 32.500 -0.173 0.000 0.739 96 K HN 0.725 nan 8.250 nan 0.000 0.457 97 E N -0.918 119.167 120.200 -0.192 0.000 2.216 97 E HA -0.091 4.257 4.350 -0.005 0.000 0.192 97 E C 1.295 177.772 176.600 -0.205 0.000 0.988 97 E CA 1.524 57.825 56.400 -0.164 0.000 0.834 97 E CB 0.359 29.990 29.700 -0.116 0.000 0.772 97 E HN 0.465 nan 8.360 nan 0.000 0.479 98 T N -4.132 110.311 114.554 -0.186 0.000 2.986 98 T HA 0.023 4.370 4.350 -0.005 0.000 0.264 98 T C 0.150 174.756 174.700 -0.156 0.000 0.964 98 T CA -0.456 61.522 62.100 -0.204 0.000 0.895 98 T CB 0.194 69.020 68.868 -0.070 0.000 1.163 98 T HN 0.048 nan 8.240 nan 0.000 0.517 99 Y N 1.177 121.313 120.300 -0.273 0.000 4.490 99 Y HA -0.124 4.422 4.550 -0.008 0.000 0.233 99 Y C 0.331 176.308 175.900 0.129 0.000 1.101 99 Y CA -0.016 58.064 58.100 -0.033 0.000 2.010 99 Y CB -2.505 35.903 38.460 -0.087 0.000 1.622 99 Y HN 0.466 nan 8.280 nan 0.000 0.675 100 D N -0.371 120.138 120.400 0.181 0.000 2.399 100 D HA 0.263 4.900 4.640 -0.005 0.000 0.241 100 D C 0.588 177.076 176.300 0.314 0.000 1.133 100 D CA 0.391 54.499 54.000 0.180 0.000 0.890 100 D CB 0.075 40.977 40.800 0.171 0.000 1.201 100 D HN 0.072 nan 8.370 nan 0.000 0.432 101 F N 0.266 120.284 119.950 0.114 0.000 3.074 101 F HA -0.236 4.287 4.527 -0.006 0.000 0.287 101 F C 0.447 176.209 175.800 -0.062 0.000 0.932 101 F CA 0.361 58.280 58.000 -0.134 0.000 0.995 101 F CB -1.323 37.492 39.000 -0.308 0.000 0.966 101 F HN 0.323 nan 8.300 nan 0.000 0.721 102 D N 2.207 122.688 120.400 0.135 0.000 2.551 102 D HA 0.487 5.124 4.640 -0.005 0.000 0.223 102 D C -0.046 176.148 176.300 -0.176 0.000 1.144 102 D CA 0.379 54.423 54.000 0.073 0.000 1.025 102 D CB 0.050 40.974 40.800 0.207 0.000 1.085 102 D HN 0.446 nan 8.370 nan 0.000 0.506 103 I N 0.935 121.318 120.570 -0.312 0.000 2.787 103 I HA 0.624 4.791 4.170 -0.005 0.000 0.294 103 I C -1.961 174.028 176.117 -0.214 0.000 1.365 103 I CA -0.510 60.591 61.300 -0.330 0.000 1.029 103 I CB 1.646 39.263 38.000 -0.640 0.000 1.313 103 I HN 0.259 nan 8.210 nan 0.000 0.431 104 A N 5.838 128.652 122.820 -0.009 0.000 2.594 104 A HA 0.835 5.153 4.320 -0.005 0.000 0.295 104 A C -2.036 175.714 177.584 0.277 0.000 1.071 104 A CA -0.512 51.636 52.037 0.186 0.000 0.685 104 A CB 2.044 21.079 19.000 0.058 0.000 1.285 104 A HN 0.419 nan 8.150 nan 0.000 0.405 105 V N 1.575 121.691 119.914 0.338 0.000 2.604 105 V HA 0.535 4.652 4.120 -0.005 0.000 0.305 105 V C -0.673 175.570 176.094 0.247 0.000 1.043 105 V CA -0.410 62.052 62.300 0.270 0.000 0.888 105 V CB 1.621 33.565 31.823 0.201 0.000 0.995 105 V HN 0.728 nan 8.190 nan 0.000 0.429 106 L N 4.636 126.013 121.223 0.257 0.000 2.313 106 L HA 0.646 4.983 4.340 -0.005 0.000 0.283 106 L C 0.023 176.989 176.870 0.159 0.000 1.013 106 L CA -0.535 54.427 54.840 0.203 0.000 0.816 106 L CB 1.594 43.773 42.059 0.201 0.000 1.236 106 L HN 0.566 nan 8.230 nan 0.000 0.419 107 R N 3.584 124.110 120.500 0.044 0.000 2.265 107 R HA 0.567 4.904 4.340 -0.005 0.000 0.319 107 R C -0.894 175.338 176.300 -0.113 0.000 1.006 107 R CA -0.572 55.389 56.100 -0.232 0.000 0.880 107 R CB 0.871 31.012 30.300 -0.266 0.000 1.077 107 R HN 0.607 nan 8.270 nan 0.000 0.454 108 L N 4.854 126.030 121.223 -0.077 0.000 2.395 108 L HA 0.203 4.540 4.340 -0.005 0.000 0.269 108 L C 1.394 178.335 176.870 0.119 0.000 1.133 108 L CA -0.282 54.584 54.840 0.043 0.000 0.812 108 L CB 1.167 43.243 42.059 0.029 0.000 1.125 108 L HN 0.705 nan 8.230 nan 0.000 0.452 109 K N 0.197 120.656 120.400 0.098 0.000 2.097 109 K HA -0.052 4.265 4.320 -0.005 0.000 0.205 109 K C 0.513 177.228 176.600 0.191 0.000 1.050 109 K CA 1.216 57.558 56.287 0.091 0.000 0.938 109 K CB -0.041 32.483 32.500 0.041 0.000 0.718 109 K HN 0.805 nan 8.250 nan 0.000 0.442 110 T N -0.435 114.253 114.554 0.224 0.000 2.893 110 T HA 0.370 4.717 4.350 -0.005 0.000 0.291 110 T C -2.964 171.749 174.700 0.023 0.000 1.028 110 T CA -2.490 59.722 62.100 0.188 0.000 0.995 110 T CB 2.466 71.397 68.868 0.104 0.000 1.051 110 T HN -0.217 nan 8.240 nan 0.000 0.470 111 P HA 0.391 nan 4.420 nan 0.000 0.275 111 P C -0.389 176.645 177.300 -0.444 0.000 1.228 111 P CA -0.617 61.961 63.100 -0.871 0.000 0.786 111 P CB 0.666 31.721 31.700 -1.075 0.000 0.927 112 I N 1.483 121.694 120.570 -0.598 0.000 2.496 112 I HA 0.080 4.247 4.170 -0.005 0.000 0.285 112 I C 0.799 176.624 176.117 -0.488 0.000 1.080 112 I CA 0.310 61.339 61.300 -0.452 0.000 1.404 112 I CB 0.286 38.080 38.000 -0.344 0.000 1.403 112 I HN 0.186 nan 8.210 nan 0.000 0.539 113 T N 7.069 121.485 114.554 -0.230 0.000 2.727 113 T HA 0.340 4.687 4.350 -0.005 0.000 0.298 113 T C -0.087 174.561 174.700 -0.088 0.000 0.942 113 T CA -0.399 61.560 62.100 -0.235 0.000 0.997 113 T CB -0.228 68.585 68.868 -0.092 0.000 0.917 113 T HN 0.068 nan 8.240 nan 0.000 0.487 114 F N 4.154 124.085 119.950 -0.031 0.000 2.506 114 F HA 0.491 5.015 4.527 -0.005 0.000 0.351 114 F C 1.325 177.116 175.800 -0.015 0.000 1.136 114 F CA -0.772 57.217 58.000 -0.019 0.000 1.298 114 F CB 0.228 39.222 39.000 -0.010 0.000 1.145 114 F HN 0.605 nan 8.300 nan 0.000 0.593 115 R N 0.790 121.404 120.500 0.190 0.000 2.944 115 R HA 0.533 4.870 4.340 -0.005 0.000 0.270 115 R C -1.334 174.988 176.300 0.036 0.000 0.989 115 R CA -1.266 54.886 56.100 0.086 0.000 0.853 115 R CB 0.563 30.898 30.300 0.058 0.000 1.430 115 R HN 0.382 nan 8.270 nan 0.000 0.450 116 M N 2.547 122.152 119.600 0.009 0.000 2.260 116 M HA 0.151 4.628 4.480 -0.005 0.000 0.348 116 M C -0.172 176.105 176.300 -0.040 0.000 1.342 116 M CA 1.068 56.353 55.300 -0.025 0.000 1.040 116 M CB -0.344 32.243 32.600 -0.023 0.000 1.810 116 M HN 0.723 nan 8.290 nan 0.000 0.453 117 N N 1.628 120.274 118.700 -0.090 0.000 2.863 117 N HA -0.148 4.590 4.740 -0.005 0.000 0.245 117 N C -1.276 174.174 175.510 -0.101 0.000 1.001 117 N CA 1.034 54.010 53.050 -0.123 0.000 0.901 117 N CB -1.386 37.050 38.487 -0.084 0.000 1.124 117 N HN 0.482 nan 8.380 nan 0.000 0.582 118 V N -0.059 119.823 119.914 -0.054 0.000 2.498 118 V HA 0.812 4.929 4.120 -0.005 0.000 0.283 118 V C -0.161 175.931 176.094 -0.005 0.000 1.015 118 V CA -0.244 62.068 62.300 0.021 0.000 0.867 118 V CB 1.641 33.541 31.823 0.129 0.000 1.025 118 V HN 0.384 nan 8.190 nan 0.000 0.441 119 A N 6.646 129.374 122.820 -0.153 0.000 2.604 119 A HA 1.027 5.344 4.320 -0.005 0.000 0.295 119 A C -3.287 174.136 177.584 -0.268 0.000 1.067 119 A CA -1.372 50.397 52.037 -0.447 0.000 0.683 119 A CB 2.518 21.358 19.000 -0.267 0.000 1.281 119 A HN 0.450 nan 8.150 nan 0.000 0.407 120 P HA 0.534 nan 4.420 nan 0.000 0.279 120 P C -0.240 177.094 177.300 0.056 0.000 1.252 120 P CA -0.047 62.994 63.100 -0.099 0.000 0.811 120 P CB 1.454 33.058 31.700 -0.160 0.000 1.035 121 A N 1.335 124.157 122.820 0.003 0.000 2.279 121 A HA 0.448 4.765 4.320 -0.005 0.000 0.303 121 A C 0.016 177.479 177.584 -0.202 0.000 1.108 121 A CA -0.409 51.427 52.037 -0.335 0.000 0.830 121 A CB 0.007 18.658 19.000 -0.582 0.000 1.106 121 A HN 0.618 nan 8.150 nan 0.000 0.493 122 C N 1.131 120.256 119.300 -0.291 0.000 2.463 122 C HA 0.495 4.952 4.460 -0.005 0.000 0.380 122 C C 0.919 175.956 174.990 0.079 0.000 1.264 122 C CA -0.364 58.562 59.018 -0.152 0.000 2.161 122 C CB -0.779 26.711 27.740 -0.416 0.000 2.515 122 C HN 0.738 nan 8.230 nan 0.000 0.565 123 L N 1.433 122.747 121.223 0.151 0.000 2.642 123 L HA 0.417 4.754 4.340 -0.005 0.000 0.229 123 L C 0.530 177.581 176.870 0.303 0.000 1.179 123 L CA -0.382 54.583 54.840 0.209 0.000 0.834 123 L CB 0.354 42.500 42.059 0.145 0.000 1.515 123 L HN 0.652 nan 8.230 nan 0.000 0.512 124 E N -0.393 119.865 120.200 0.096 0.000 2.214 124 E HA 0.213 4.561 4.350 -0.005 0.000 0.274 124 E C 0.233 176.882 176.600 0.081 0.000 0.977 124 E CA -0.577 55.865 56.400 0.070 0.000 0.827 124 E CB 2.221 31.935 29.700 0.024 0.000 1.130 124 E HN 0.348 nan 8.360 nan 0.000 0.394 125 R N 2.002 122.529 120.500 0.044 0.000 2.088 125 R HA -0.209 4.128 4.340 -0.005 0.000 0.232 125 R C 0.905 177.191 176.300 -0.024 0.000 1.136 125 R CA 2.209 58.312 56.100 0.005 0.000 0.926 125 R CB -0.097 30.201 30.300 -0.003 0.000 0.837 125 R HN 0.554 nan 8.270 nan 0.000 0.429 126 D N -0.507 119.889 120.400 -0.006 0.000 2.104 126 D HA -0.209 4.428 4.640 -0.005 0.000 0.194 126 D C 1.465 177.744 176.300 -0.035 0.000 0.994 126 D CA 1.269 55.253 54.000 -0.028 0.000 0.830 126 D CB -0.579 40.215 40.800 -0.009 0.000 0.959 126 D HN 0.425 nan 8.370 nan 0.000 0.452 127 W N 1.869 123.058 121.300 -0.185 0.000 2.358 127 W HA -0.078 4.579 4.660 -0.005 0.000 0.303 127 W C 2.356 178.688 176.519 -0.311 0.000 1.208 127 W CA 2.171 59.365 57.345 -0.252 0.000 1.274 127 W CB -0.330 28.962 29.460 -0.280 0.000 1.138 127 W HN -0.033 nan 8.180 nan 0.000 0.515 128 A N 0.328 123.003 122.820 -0.242 0.000 1.902 128 A HA -0.231 4.086 4.320 -0.005 0.000 0.217 128 A C 1.835 179.120 177.584 -0.499 0.000 1.181 128 A CA 1.961 53.706 52.037 -0.487 0.000 0.623 128 A CB -0.859 18.014 19.000 -0.211 0.000 0.818 128 A HN 0.482 nan 8.150 nan 0.000 0.443 129 E N 0.403 120.394 120.200 -0.349 0.000 2.106 129 E HA -0.104 4.243 4.350 -0.005 0.000 0.192 129 E C 1.521 177.893 176.600 -0.379 0.000 0.984 129 E CA 1.226 57.422 56.400 -0.341 0.000 0.806 129 E CB -0.182 29.377 29.700 -0.235 0.000 0.750 129 E HN 0.708 nan 8.360 nan 0.000 0.458 130 S N 0.252 115.727 115.700 -0.376 0.000 2.768 130 S HA 0.136 4.603 4.470 -0.005 0.000 0.246 130 S C 0.975 175.306 174.600 -0.448 0.000 1.006 130 S CA -0.120 57.872 58.200 -0.347 0.000 1.075 130 S CB -0.397 62.654 63.200 -0.249 0.000 0.786 130 S HN 0.239 nan 8.310 nan 0.000 0.468 131 M N 0.013 119.202 119.600 -0.685 0.000 2.785 131 M HA -0.254 4.224 4.480 -0.005 0.000 0.151 131 M C 1.305 176.975 176.300 -1.049 0.000 0.687 131 M CA 1.744 56.383 55.300 -1.102 0.000 0.550 131 M CB -2.349 29.728 32.600 -0.870 0.000 2.023 131 M HN 0.776 nan 8.290 nan 0.000 0.337 132 T N -3.194 110.982 114.554 -0.630 0.000 3.069 132 T HA 0.189 4.536 4.350 -0.005 0.000 0.252 132 T C 0.706 175.244 174.700 -0.270 0.000 1.053 132 T CA -0.307 61.545 62.100 -0.413 0.000 0.964 132 T CB 0.306 68.989 68.868 -0.309 0.000 1.005 132 T HN 0.328 nan 8.240 nan 0.000 0.532 133 Q N 1.467 121.119 119.800 -0.246 0.000 2.535 133 Q HA 0.282 4.619 4.340 -0.005 0.000 0.228 133 Q C 1.037 177.083 176.000 0.077 0.000 1.062 133 Q CA 0.024 55.801 55.803 -0.042 0.000 0.967 133 Q CB 1.013 29.775 28.738 0.040 0.000 1.273 133 Q HN 0.349 nan 8.270 nan 0.000 0.554 134 K N 0.046 120.498 120.400 0.088 0.000 2.057 134 K HA -0.076 4.242 4.320 -0.005 0.000 0.206 134 K C 1.001 177.708 176.600 0.178 0.000 1.050 134 K CA 1.535 57.886 56.287 0.107 0.000 0.935 134 K CB 0.085 32.618 32.500 0.055 0.000 0.715 134 K HN 0.807 nan 8.250 nan 0.000 0.439 135 T N -2.773 111.871 114.554 0.150 0.000 2.883 135 T HA 0.635 4.982 4.350 -0.005 0.000 0.296 135 T C -0.073 174.601 174.700 -0.042 0.000 1.117 135 T CA -0.910 61.205 62.100 0.025 0.000 1.006 135 T CB 2.268 71.129 68.868 -0.011 0.000 1.191 135 T HN 0.130 nan 8.240 nan 0.000 0.508 136 G N -0.299 108.323 108.800 -0.296 0.000 3.042 136 G HA2 0.757 4.714 3.960 -0.005 0.000 0.278 136 G HA3 0.757 4.714 3.960 -0.005 0.000 0.278 136 G C -1.403 173.272 174.900 -0.376 0.000 1.371 136 G CA -1.186 43.667 45.100 -0.412 0.000 1.009 136 G HN 0.899 nan 8.290 nan 0.000 0.523 137 I N 0.182 120.508 120.570 -0.407 0.000 2.466 137 I HA 0.435 4.602 4.170 -0.005 0.000 0.289 137 I C -0.566 175.422 176.117 -0.215 0.000 1.026 137 I CA -0.980 60.206 61.300 -0.189 0.000 1.078 137 I CB 2.071 40.084 38.000 0.021 0.000 1.249 137 I HN 0.283 nan 8.210 nan 0.000 0.429 138 V N 5.824 125.682 119.914 -0.095 0.000 2.769 138 V HA 0.823 4.940 4.120 -0.005 0.000 0.312 138 V C -0.330 175.790 176.094 0.044 0.000 1.058 138 V CA 0.008 62.328 62.300 0.033 0.000 0.952 138 V CB 2.177 34.101 31.823 0.169 0.000 1.019 138 V HN 0.906 nan 8.190 nan 0.000 0.445 139 S N 3.512 119.252 115.700 0.067 0.000 2.579 139 S HA 1.024 5.491 4.470 -0.005 0.000 0.272 139 S C -0.440 174.152 174.600 -0.013 0.000 1.141 139 S CA -0.110 58.090 58.200 -0.001 0.000 0.843 139 S CB 1.732 64.923 63.200 -0.015 0.000 1.122 139 S HN 2.025 nan 8.310 nan 0.000 0.468 140 G N -0.162 108.570 108.800 -0.113 0.000 2.313 140 G HA2 0.448 4.405 3.960 -0.005 0.000 0.296 140 G HA3 0.448 4.405 3.960 -0.005 0.000 0.296 140 G C -1.320 173.445 174.900 -0.224 0.000 1.356 140 G CA -0.820 44.221 45.100 -0.098 0.000 0.833 140 G HN 0.566 nan 8.290 nan 0.000 0.552 141 F N 1.574 121.516 119.950 -0.013 0.000 2.639 141 F HA 0.415 4.939 4.527 -0.005 0.000 0.300 141 F C 1.739 177.536 175.800 -0.004 0.000 1.109 141 F CA 0.223 58.216 58.000 -0.013 0.000 1.335 141 F CB 0.756 39.746 39.000 -0.017 0.000 1.014 141 F HN 0.640 nan 8.300 nan 0.000 0.537 142 G N 0.307 109.183 108.800 0.125 0.000 2.653 142 G HA2 0.256 4.213 3.960 -0.005 0.000 0.265 142 G HA3 0.256 4.213 3.960 -0.005 0.000 0.265 142 G C 0.082 175.018 174.900 0.061 0.000 1.237 142 G CA -0.780 44.375 45.100 0.091 0.000 0.946 142 G HN 0.148 nan 8.290 nan 0.000 0.522 143 R N -1.020 119.512 120.500 0.053 0.000 2.697 143 R HA 0.081 4.418 4.340 -0.005 0.000 0.265 143 R C 1.526 177.814 176.300 -0.020 0.000 1.009 143 R CA 0.835 56.957 56.100 0.035 0.000 1.099 143 R CB 0.231 30.562 30.300 0.052 0.000 0.965 143 R HN 0.662 nan 8.270 nan 0.000 0.428 144 T N -1.555 112.956 114.554 -0.071 0.000 3.107 144 T HA 0.086 4.434 4.350 -0.005 0.000 0.249 144 T C 0.480 174.845 174.700 -0.558 0.000 1.096 144 T CA 0.284 62.229 62.100 -0.259 0.000 1.012 144 T CB 0.041 68.748 68.868 -0.268 0.000 0.977 144 T HN 0.547 nan 8.240 nan 0.000 0.527 148 K N 0.915 121.367 120.400 0.086 0.000 2.404 148 K HA 0.243 4.560 4.320 -0.005 0.000 0.194 148 K C 0.689 177.333 176.600 0.073 0.000 1.023 148 K CA 0.378 56.704 56.287 0.064 0.000 1.094 148 K CB 1.184 33.707 32.500 0.040 0.000 0.841 148 K HN 0.108 nan 8.250 nan 0.000 0.523 149 G N 0.715 109.580 108.800 0.109 0.000 2.535 149 G HA2 0.205 4.162 3.960 -0.005 0.000 0.282 149 G HA3 0.205 4.162 3.960 -0.005 0.000 0.282 149 G C -0.395 174.555 174.900 0.084 0.000 1.350 149 G CA -0.539 44.628 45.100 0.112 0.000 1.039 149 G HN 0.115 nan 8.290 nan 0.000 0.509 150 R N -0.522 120.026 120.500 0.081 0.000 2.549 150 R HA 0.246 4.583 4.340 -0.005 0.000 0.267 150 R C 0.135 176.478 176.300 0.071 0.000 1.045 150 R CA -0.651 55.490 56.100 0.069 0.000 1.115 150 R CB 0.687 31.024 30.300 0.062 0.000 1.121 150 R HN 0.453 nan 8.270 nan 0.000 0.543 151 Q N 0.599 120.443 119.800 0.073 0.000 2.432 151 Q HA -0.003 4.334 4.340 -0.005 0.000 0.264 151 Q C -0.024 176.032 176.000 0.093 0.000 1.035 151 Q CA 0.374 56.229 55.803 0.087 0.000 0.908 151 Q CB 1.016 29.809 28.738 0.092 0.000 1.280 151 Q HN 0.448 nan 8.270 nan 0.000 0.455 152 S N 0.292 116.060 115.700 0.113 0.000 2.564 152 S HA 0.087 4.554 4.470 -0.005 0.000 0.278 152 S C 1.039 175.757 174.600 0.197 0.000 1.333 152 S CA -0.079 58.191 58.200 0.116 0.000 1.048 152 S CB 0.461 63.704 63.200 0.071 0.000 0.900 152 S HN 0.645 nan 8.310 nan 0.000 0.505 153 T N 2.457 117.101 114.554 0.151 0.000 3.129 153 T HA 0.286 4.633 4.350 -0.005 0.000 0.251 153 T C 0.515 175.372 174.700 0.261 0.000 1.117 153 T CA -0.053 62.152 62.100 0.175 0.000 1.034 153 T CB -0.028 68.895 68.868 0.093 0.000 0.968 153 T HN 0.399 nan 8.240 nan 0.000 0.526 154 R N 1.024 121.640 120.500 0.193 0.000 2.562 154 R HA 0.500 4.837 4.340 -0.005 0.000 0.298 154 R C -0.913 175.273 176.300 -0.191 0.000 0.961 154 R CA -1.135 55.011 56.100 0.078 0.000 0.881 154 R CB 1.815 32.117 30.300 0.003 0.000 1.159 154 R HN 0.207 nan 8.270 nan 0.000 0.450 155 L N 2.833 123.747 121.223 -0.515 0.000 2.455 155 L HA 0.162 4.499 4.340 -0.005 0.000 0.272 155 L C -0.272 176.328 176.870 -0.449 0.000 1.174 155 L CA 0.941 55.197 54.840 -0.974 0.000 0.869 155 L CB 0.168 41.706 42.059 -0.868 0.000 1.130 155 L HN 0.443 nan 8.230 nan 0.000 0.474 156 K N 5.942 126.116 120.400 -0.377 0.000 2.340 156 K HA 0.741 5.058 4.320 -0.005 0.000 0.244 156 K C -0.905 175.597 176.600 -0.164 0.000 0.973 156 K CA -0.805 55.357 56.287 -0.208 0.000 0.828 156 K CB 2.159 34.572 32.500 -0.145 0.000 1.226 156 K HN 0.735 nan 8.250 nan 0.000 0.437 157 M N 0.395 119.929 119.600 -0.109 0.000 2.619 157 M HA 0.695 5.173 4.480 -0.005 0.000 0.297 157 M C -1.683 174.592 176.300 -0.041 0.000 1.229 157 M CA -1.232 54.029 55.300 -0.067 0.000 0.860 157 M CB 1.989 34.552 32.600 -0.062 0.000 1.741 157 M HN 0.462 nan 8.290 nan 0.000 0.462 158 L N 0.988 122.197 121.223 -0.022 0.000 2.493 158 L HA 0.516 4.853 4.340 -0.005 0.000 0.265 158 L C -1.278 175.580 176.870 -0.019 0.000 0.954 158 L CA -0.028 54.803 54.840 -0.014 0.000 0.844 158 L CB 2.468 44.526 42.059 -0.002 0.000 1.302 158 L HN 0.964 nan 8.230 nan 0.000 0.405 159 E N 3.358 123.550 120.200 -0.014 0.000 2.290 159 E HA 0.532 4.879 4.350 -0.005 0.000 0.277 159 E C -1.126 175.455 176.600 -0.032 0.000 1.035 159 E CA -0.497 55.887 56.400 -0.027 0.000 0.873 159 E CB 0.912 30.609 29.700 -0.005 0.000 1.029 159 E HN 0.541 nan 8.360 nan 0.000 0.419 160 V N 2.643 122.511 119.914 -0.076 0.000 2.483 160 V HA 0.546 4.664 4.120 -0.005 0.000 0.297 160 V C -2.614 173.423 176.094 -0.096 0.000 1.027 160 V CA -2.826 59.441 62.300 -0.054 0.000 0.855 160 V CB 1.224 33.032 31.823 -0.026 0.000 0.995 160 V HN 0.594 nan 8.190 nan 0.000 0.424 161 P HA 0.262 nan 4.420 nan 0.000 0.271 161 P C -0.918 176.366 177.300 -0.028 0.000 1.216 161 P CA 0.148 63.245 63.100 -0.005 0.000 0.776 161 P CB 0.157 31.883 31.700 0.045 0.000 0.881 162 Y N 0.731 121.045 120.300 0.023 0.000 2.497 162 Y HA 0.186 4.733 4.550 -0.005 0.000 0.334 162 Y C 0.840 176.709 175.900 -0.050 0.000 1.199 162 Y CA 0.450 58.554 58.100 0.007 0.000 1.425 162 Y CB 0.349 38.778 38.460 -0.052 0.000 1.291 162 Y HN 0.059 nan 8.280 nan 0.000 0.562 163 V N 3.354 123.307 119.914 0.066 0.000 2.513 163 V HA 0.087 4.205 4.120 -0.005 0.000 0.299 163 V C -0.376 175.656 176.094 -0.104 0.000 1.035 163 V CA -1.333 60.879 62.300 -0.148 0.000 0.889 163 V CB 1.672 33.173 31.823 -0.538 0.000 0.988 163 V HN 0.746 nan 8.190 nan 0.000 0.440 164 D N 3.018 123.355 120.400 -0.106 0.000 2.586 164 D HA -0.071 4.566 4.640 -0.005 0.000 0.234 164 D C 1.372 177.628 176.300 -0.074 0.000 1.132 164 D CA 0.565 54.522 54.000 -0.072 0.000 0.860 164 D CB 0.596 41.364 40.800 -0.054 0.000 1.159 164 D HN 0.518 nan 8.370 nan 0.000 0.490 165 R N 3.206 123.681 120.500 -0.043 0.000 2.091 165 R HA -0.254 4.083 4.340 -0.005 0.000 0.238 165 R C 1.679 177.972 176.300 -0.010 0.000 1.136 165 R CA 1.810 57.898 56.100 -0.020 0.000 0.959 165 R CB -0.166 30.126 30.300 -0.014 0.000 0.856 165 R HN 0.589 nan 8.270 nan 0.000 0.437 166 N N -0.287 118.407 118.700 -0.011 0.000 2.084 166 N HA -0.114 4.623 4.740 -0.005 0.000 0.190 166 N C 1.505 177.026 175.510 0.017 0.000 1.030 166 N CA 2.014 55.067 53.050 0.005 0.000 0.849 166 N CB -0.109 38.379 38.487 0.002 0.000 1.012 166 N HN 0.058 nan 8.380 nan 0.000 0.423 167 S N -0.717 114.986 115.700 0.005 0.000 2.370 167 S HA -0.190 4.278 4.470 -0.005 0.000 0.226 167 S C 2.253 176.896 174.600 0.072 0.000 1.033 167 S CA 1.177 59.398 58.200 0.035 0.000 1.011 167 S CB -0.834 62.370 63.200 0.006 0.000 0.852 167 S HN 0.639 nan 8.310 nan 0.000 0.457 168 c N 1.974 120.569 118.600 -0.009 0.000 2.446 168 c HA -0.008 4.560 4.570 -0.005 0.000 0.277 168 c C 2.479 176.637 174.090 0.112 0.000 1.275 168 c CA 0.835 57.191 56.329 0.045 0.000 1.727 168 c CB -1.090 41.391 42.510 -0.049 0.000 2.010 168 c HN 0.531 nan 8.230 nan 0.000 0.486 169 K N 0.217 120.663 120.400 0.077 0.000 2.097 169 K HA -0.067 4.250 4.320 -0.005 0.000 0.205 169 K C 1.897 178.551 176.600 0.091 0.000 1.050 169 K CA 1.274 57.614 56.287 0.089 0.000 0.938 169 K CB -0.266 32.273 32.500 0.064 0.000 0.718 169 K HN 0.522 nan 8.250 nan 0.000 0.442 170 L N 1.024 122.296 121.223 0.082 0.000 2.083 170 L HA -0.189 4.148 4.340 -0.005 0.000 0.209 170 L C 2.547 179.473 176.870 0.092 0.000 1.083 170 L CA 1.418 56.304 54.840 0.075 0.000 0.752 170 L CB -0.517 41.582 42.059 0.067 0.000 0.899 170 L HN 0.284 nan 8.230 nan 0.000 0.433 171 S N -2.241 113.543 115.700 0.139 0.000 2.461 171 S HA -0.045 4.422 4.470 -0.005 0.000 0.228 171 S C 1.133 175.811 174.600 0.132 0.000 1.005 171 S CA 0.110 58.396 58.200 0.143 0.000 0.942 171 S CB -0.058 63.286 63.200 0.241 0.000 0.776 171 S HN 0.248 nan 8.310 nan 0.000 0.514 172 S N 0.491 116.286 115.700 0.158 0.000 2.508 172 S HA 0.488 4.955 4.470 -0.005 0.000 0.284 172 S C 0.700 175.392 174.600 0.153 0.000 1.192 172 S CA -0.683 57.647 58.200 0.215 0.000 1.070 172 S CB 1.264 64.641 63.200 0.296 0.000 1.004 172 S HN 0.365 nan 8.310 nan 0.000 0.493 173 S N 3.376 119.162 115.700 0.144 0.000 2.558 173 S HA 0.264 4.731 4.470 -0.005 0.000 0.217 173 S C -0.447 173.915 174.600 -0.397 0.000 0.975 173 S CA 0.232 58.339 58.200 -0.155 0.000 0.912 173 S CB -0.199 62.822 63.200 -0.299 0.000 0.776 173 S HN 0.642 nan 8.310 nan 0.000 0.526 174 F N 0.309 120.310 119.950 0.084 0.000 2.577 174 F HA 0.503 5.025 4.527 -0.009 0.000 0.318 174 F C 0.039 175.902 175.800 0.106 0.000 1.065 174 F CA -1.576 56.421 58.000 -0.006 0.000 0.929 174 F CB 0.807 39.656 39.000 -0.253 0.000 1.237 174 F HN -0.096 nan 8.300 nan 0.000 0.468 175 I N 3.862 124.557 120.570 0.208 0.000 2.752 175 I HA 0.079 4.246 4.170 -0.005 0.000 0.287 175 I C -0.727 175.563 176.117 0.289 0.000 1.188 175 I CA -0.006 61.403 61.300 0.182 0.000 1.427 175 I CB 0.254 38.313 38.000 0.099 0.000 1.365 175 I HN 0.267 nan 8.210 nan 0.000 0.585 176 I N 7.474 128.187 120.570 0.238 0.000 2.330 176 I HA 0.175 4.342 4.170 -0.005 0.000 0.286 176 I C 0.740 176.942 176.117 0.142 0.000 1.025 176 I CA -0.308 61.130 61.300 0.230 0.000 1.197 176 I CB 0.418 38.514 38.000 0.159 0.000 1.358 176 I HN 0.586 nan 8.210 nan 0.000 0.467 177 T N 2.875 117.509 114.554 0.135 0.000 2.770 177 T HA 0.134 4.481 4.350 -0.005 0.000 0.281 177 T C 1.251 175.966 174.700 0.025 0.000 0.981 177 T CA -0.505 61.632 62.100 0.062 0.000 0.955 177 T CB 0.964 69.850 68.868 0.031 0.000 1.060 177 T HN 0.601 nan 8.240 nan 0.000 0.531 178 Q N 0.729 120.513 119.800 -0.027 0.000 2.364 178 Q HA -0.120 4.217 4.340 -0.005 0.000 0.209 178 Q C 0.589 176.532 176.000 -0.096 0.000 0.977 178 Q CA 1.268 57.036 55.803 -0.058 0.000 0.885 178 Q CB -0.564 28.127 28.738 -0.078 0.000 0.941 178 Q HN 0.654 nan 8.270 nan 0.000 0.464 179 N N 0.089 118.719 118.700 -0.116 0.000 2.314 179 N HA 0.239 4.977 4.740 -0.005 0.000 0.200 179 N C -0.123 175.440 175.510 0.089 0.000 1.135 179 N CA 0.283 53.275 53.050 -0.097 0.000 0.835 179 N CB 0.378 38.741 38.487 -0.207 0.000 0.989 179 N HN 0.343 nan 8.380 nan 0.000 0.478 180 M N 0.055 119.714 119.600 0.098 0.000 2.619 180 M HA 0.472 4.949 4.480 -0.005 0.000 0.297 180 M C -1.160 175.245 176.300 0.175 0.000 1.229 180 M CA -1.048 54.321 55.300 0.116 0.000 0.860 180 M CB 2.620 35.286 32.600 0.109 0.000 1.741 180 M HN -0.056 nan 8.290 nan 0.000 0.462 181 F N -0.921 119.038 119.950 0.015 0.000 2.643 181 F HA 0.883 5.408 4.527 -0.004 0.000 0.314 181 F C -1.608 174.196 175.800 0.007 0.000 1.096 181 F CA -1.209 56.789 58.000 -0.003 0.000 0.953 181 F CB 0.949 39.945 39.000 -0.006 0.000 1.345 181 F HN 0.551 nan 8.300 nan 0.000 0.468 182 c N 2.024 120.698 118.600 0.124 0.000 2.435 182 c HA 1.010 5.577 4.570 -0.005 0.000 0.333 182 c C 0.058 174.205 174.090 0.095 0.000 1.202 182 c CA -0.237 56.092 56.329 -0.000 0.000 1.830 182 c CB 0.488 42.945 42.510 -0.088 0.000 2.326 182 c HN 1.144 nan 8.230 nan 0.000 0.507 183 A N 1.536 124.414 122.820 0.096 0.000 2.594 183 A HA 1.002 5.319 4.320 -0.005 0.000 0.295 183 A C -0.140 177.557 177.584 0.190 0.000 1.071 183 A CA 0.377 52.455 52.037 0.068 0.000 0.685 183 A CB 1.223 20.144 19.000 -0.132 0.000 1.285 183 A HN 2.392 nan 8.150 nan 0.000 0.405 184 G N -0.330 108.563 108.800 0.156 0.000 2.250 184 G HA2 0.338 4.295 3.960 -0.005 0.000 0.196 184 G HA3 0.338 4.295 3.960 -0.005 0.000 0.196 184 G C 1.048 176.111 174.900 0.271 0.000 1.308 184 G CA 0.741 45.971 45.100 0.217 0.000 1.207 184 G HN 2.223 nan 8.290 nan 0.000 0.505 185 T N -0.513 114.018 114.554 -0.039 0.000 2.814 185 T HA -0.244 4.103 4.350 -0.005 0.000 0.264 185 T C 1.235 175.930 174.700 -0.007 0.000 1.050 185 T CA 2.375 64.458 62.100 -0.029 0.000 1.147 185 T CB -0.416 68.444 68.868 -0.013 0.000 0.833 185 T HN 0.761 nan 8.240 nan 0.000 0.498 186 K N 1.606 122.013 120.400 0.011 0.000 2.511 186 K HA -0.047 4.270 4.320 -0.005 0.000 0.280 186 K C 0.198 176.809 176.600 0.018 0.000 1.008 186 K CA -0.037 56.263 56.287 0.020 0.000 1.050 186 K CB 0.312 32.830 32.500 0.030 0.000 0.889 186 K HN 0.199 nan 8.250 nan 0.000 0.484 187 Q N 3.912 123.726 119.800 0.023 0.000 3.223 187 Q HA 0.049 4.387 4.340 -0.005 0.000 0.299 187 Q C -0.952 175.065 176.000 0.027 0.000 1.385 187 Q CA 0.735 56.556 55.803 0.030 0.000 0.942 187 Q CB -0.152 28.613 28.738 0.046 0.000 1.748 187 Q HN 0.500 nan 8.270 nan 0.000 0.523 188 E N 0.702 120.917 120.200 0.024 0.000 2.304 188 E HA 0.453 4.800 4.350 -0.005 0.000 0.277 188 E C -1.341 175.278 176.600 0.032 0.000 0.898 188 E CA -0.455 55.958 56.400 0.021 0.000 0.764 188 E CB 1.812 31.525 29.700 0.022 0.000 1.216 188 E HN 0.078 nan 8.360 nan 0.000 0.419 189 D N 0.394 120.812 120.400 0.030 0.000 2.807 189 D HA 0.410 5.047 4.640 -0.005 0.000 0.279 189 D C -1.500 174.825 176.300 0.041 0.000 1.247 189 D CA -0.311 53.718 54.000 0.049 0.000 0.749 189 D CB 1.377 42.195 40.800 0.031 0.000 1.264 189 D HN 0.445 nan 8.370 nan 0.000 0.421 190 A N -0.090 122.765 122.820 0.058 0.000 2.259 190 A HA 0.717 5.034 4.320 -0.005 0.000 0.278 190 A C 0.111 177.703 177.584 0.013 0.000 1.107 190 A CA -0.042 52.020 52.037 0.041 0.000 0.828 190 A CB 0.628 19.656 19.000 0.046 0.000 1.111 190 A HN 0.679 nan 8.150 nan 0.000 0.498 191 c N -1.502 117.109 118.600 0.019 0.000 3.316 191 c HA 0.513 5.080 4.570 -0.005 0.000 0.360 191 c C -0.282 173.837 174.090 0.047 0.000 1.560 191 c CA -0.494 55.851 56.329 0.026 0.000 1.229 191 c CB 0.925 43.449 42.510 0.022 0.000 1.823 191 c HN 1.028 nan 8.230 nan 0.000 0.440 192 Q N 0.452 120.288 119.800 0.060 0.000 2.283 192 Q HA 0.376 4.713 4.340 -0.005 0.000 0.301 192 Q C 1.087 177.140 176.000 0.089 0.000 1.063 192 Q CA 1.826 57.679 55.803 0.083 0.000 0.952 192 Q CB 0.267 29.053 28.738 0.081 0.000 1.166 192 Q HN 1.631 nan 8.270 nan 0.000 0.381 193 G N 3.825 112.689 108.800 0.107 0.000 2.234 193 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.235 193 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.235 193 G C 0.403 175.350 174.900 0.078 0.000 0.997 193 G CA 0.248 45.408 45.100 0.100 0.000 0.623 193 G HN 0.748 nan 8.290 nan 0.000 0.514 194 D N 1.056 121.500 120.400 0.074 0.000 2.333 194 D HA 0.180 4.817 4.640 -0.005 0.000 0.208 194 D C 1.403 177.734 176.300 0.052 0.000 0.984 194 D CA 0.747 54.784 54.000 0.062 0.000 0.873 194 D CB 0.049 40.881 40.800 0.054 0.000 0.935 194 D HN 0.365 nan 8.370 nan 0.000 0.521 195 S N -0.470 115.269 115.700 0.066 0.000 2.573 195 S HA 0.253 4.720 4.470 -0.005 0.000 0.297 195 S C 1.555 176.135 174.600 -0.034 0.000 1.280 195 S CA 0.893 59.136 58.200 0.072 0.000 1.061 195 S CB 0.802 64.126 63.200 0.207 0.000 0.812 195 S HN 0.484 nan 8.310 nan 0.000 0.500 196 G N 2.130 110.903 108.800 -0.045 0.000 2.225 196 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.254 196 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.254 196 G C 0.439 175.342 174.900 0.005 0.000 0.988 196 G CA 0.034 45.086 45.100 -0.080 0.000 0.625 196 G HN 1.125 nan 8.290 nan 0.000 0.527 197 G N 0.308 109.138 108.800 0.049 0.000 2.621 197 G HA2 0.595 4.553 3.960 -0.005 0.000 0.271 197 G HA3 0.595 4.553 3.960 -0.005 0.000 0.271 197 G C -2.311 172.688 174.900 0.164 0.000 1.236 197 G CA -0.568 44.592 45.100 0.099 0.000 0.958 197 G HN 0.258 nan 8.290 nan 0.000 0.512 198 P HA 0.159 nan 4.420 nan 0.000 0.279 198 P C -0.754 176.693 177.300 0.245 0.000 1.239 198 P CA -0.052 63.178 63.100 0.216 0.000 0.789 198 P CB 0.916 32.767 31.700 0.251 0.000 0.933 199 H N 3.101 122.260 119.070 0.148 0.000 2.708 199 H HA 0.455 5.008 4.556 -0.004 0.000 0.320 199 H C -1.185 174.187 175.328 0.074 0.000 0.991 199 H CA -0.697 55.397 56.048 0.076 0.000 1.243 199 H CB 0.984 30.748 29.762 0.002 0.000 1.446 199 H HN 0.182 nan 8.280 nan 0.000 0.502 200 V N 2.735 122.587 119.914 -0.104 0.000 2.960 200 V HA 0.703 4.820 4.120 -0.005 0.000 0.315 200 V C -0.306 175.780 176.094 -0.014 0.000 1.087 200 V CA -0.733 61.565 62.300 -0.004 0.000 0.982 200 V CB 1.909 33.677 31.823 -0.092 0.000 1.039 200 V HN 0.722 nan 8.190 nan 0.000 0.437 201 T N 2.785 117.406 114.554 0.110 0.000 2.848 201 T HA 0.532 4.879 4.350 -0.005 0.000 0.285 201 T C -0.413 174.343 174.700 0.093 0.000 0.995 201 T CA -0.465 61.702 62.100 0.111 0.000 0.970 201 T CB 1.495 70.466 68.868 0.172 0.000 0.976 201 T HN 0.935 nan 8.240 nan 0.000 0.441 202 R N 2.436 122.907 120.500 -0.049 0.000 2.357 202 R HA 0.573 4.910 4.340 -0.005 0.000 0.296 202 R C -1.502 174.814 176.300 0.027 0.000 1.052 202 R CA -0.481 55.429 56.100 -0.316 0.000 0.988 202 R CB 0.474 30.473 30.300 -0.502 0.000 1.025 202 R HN 0.587 nan 8.270 nan 0.000 0.469 203 F N 4.395 124.328 119.950 -0.029 0.000 2.671 203 F HA 0.257 4.782 4.527 -0.005 0.000 0.332 203 F C -0.645 175.217 175.800 0.103 0.000 1.189 203 F CA -0.669 57.387 58.000 0.093 0.000 0.988 203 F CB 1.097 40.240 39.000 0.238 0.000 1.258 203 F HN 0.699 nan 8.300 nan 0.000 0.471 204 K N 5.293 125.403 120.400 -0.482 0.000 3.278 204 K HA -0.247 4.070 4.320 -0.005 0.000 0.270 204 K C -0.386 176.153 176.600 -0.102 0.000 0.955 204 K CA 1.131 57.238 56.287 -0.300 0.000 0.723 204 K CB -1.110 31.214 32.500 -0.294 0.000 1.382 204 K HN 0.855 nan 8.250 nan 0.000 0.461 205 D N -1.907 118.417 120.400 -0.126 0.000 3.059 205 D HA -0.142 4.495 4.640 -0.005 0.000 0.220 205 D C -0.450 175.829 176.300 -0.035 0.000 1.169 205 D CA 2.039 55.996 54.000 -0.071 0.000 0.902 205 D CB -1.013 39.794 40.800 0.011 0.000 1.116 205 D HN 0.471 nan 8.370 nan 0.000 0.417 206 T N 0.182 114.682 114.554 -0.090 0.000 2.824 206 T HA 0.489 4.836 4.350 -0.005 0.000 0.282 206 T C -0.327 174.187 174.700 -0.309 0.000 0.993 206 T CA -0.485 61.550 62.100 -0.108 0.000 0.967 206 T CB 1.179 69.995 68.868 -0.087 0.000 0.960 206 T HN -0.115 nan 8.240 nan 0.000 0.441 207 Y N 2.142 122.237 120.300 -0.341 0.000 2.335 207 Y HA 0.558 5.105 4.550 -0.005 0.000 0.339 207 Y C -0.344 175.186 175.900 -0.618 0.000 0.987 207 Y CA -1.117 56.753 58.100 -0.384 0.000 1.140 207 Y CB 0.576 38.667 38.460 -0.614 0.000 1.173 207 Y HN 0.536 nan 8.280 nan 0.000 0.486 208 F N 1.632 121.549 119.950 -0.055 0.000 2.450 208 F HA 0.485 5.009 4.527 -0.005 0.000 0.332 208 F C -0.119 175.652 175.800 -0.049 0.000 1.093 208 F CA -1.351 56.629 58.000 -0.033 0.000 1.003 208 F CB 1.112 40.163 39.000 0.084 0.000 1.151 208 F HN 0.049 nan 8.300 nan 0.000 0.474 209 V N 2.260 122.248 119.914 0.122 0.000 2.485 209 V HA 0.070 4.188 4.120 -0.005 0.000 0.287 209 V C 0.685 176.903 176.094 0.205 0.000 1.022 209 V CA 0.735 63.106 62.300 0.117 0.000 1.067 209 V CB 0.368 32.257 31.823 0.110 0.000 0.967 209 V HN 1.051 nan 8.190 nan 0.000 0.479 210 T N 0.656 115.369 114.554 0.265 0.000 2.958 210 T HA 0.476 4.823 4.350 -0.005 0.000 0.256 210 T C 0.612 175.516 174.700 0.339 0.000 0.983 210 T CA 0.398 62.655 62.100 0.262 0.000 0.924 210 T CB 0.831 69.867 68.868 0.280 0.000 1.136 210 T HN 0.966 nan 8.240 nan 0.000 0.506 211 G N 0.528 109.575 108.800 0.411 0.000 2.608 211 G HA2 0.660 4.618 3.960 -0.005 0.000 0.291 211 G HA3 0.660 4.618 3.960 -0.005 0.000 0.291 211 G C -2.134 172.970 174.900 0.340 0.000 1.425 211 G CA -0.989 44.356 45.100 0.409 0.000 0.787 211 G HN 0.304 nan 8.290 nan 0.000 0.484 212 I N 0.541 121.285 120.570 0.289 0.000 2.498 212 I HA 0.301 4.468 4.170 -0.005 0.000 0.290 212 I C 0.051 176.293 176.117 0.209 0.000 1.032 212 I CA -1.106 60.331 61.300 0.228 0.000 1.073 212 I CB 2.308 40.385 38.000 0.130 0.000 1.251 212 I HN 0.182 nan 8.210 nan 0.000 0.426 213 V N 4.932 124.960 119.914 0.191 0.000 2.509 213 V HA -0.047 4.070 4.120 -0.005 0.000 0.297 213 V C 0.875 176.934 176.094 -0.060 0.000 1.014 213 V CA 0.834 63.097 62.300 -0.060 0.000 1.127 213 V CB 0.830 32.667 31.823 0.023 0.000 0.925 213 V HN 0.982 nan 8.190 nan 0.000 0.480 214 S N 4.969 120.556 115.700 -0.188 0.000 3.066 214 S HA 0.353 4.820 4.470 -0.005 0.000 0.235 214 S C -0.086 174.701 174.600 0.312 0.000 0.995 214 S CA 0.040 58.327 58.200 0.144 0.000 0.835 214 S CB 0.522 63.820 63.200 0.163 0.000 0.814 214 S HN 0.885 nan 8.310 nan 0.000 0.594 215 W N -0.240 120.997 121.300 -0.104 0.000 2.989 215 W HA 0.620 5.282 4.660 0.003 0.000 0.344 215 W C -0.782 175.628 176.519 -0.182 0.000 1.233 215 W CA -0.638 56.632 57.345 -0.125 0.000 1.187 215 W CB 0.378 29.744 29.460 -0.157 0.000 1.443 215 W HN 0.503 nan 8.180 nan 0.000 0.573 216 G N 0.489 109.392 108.800 0.171 0.000 2.667 216 G HA2 0.433 4.390 3.960 -0.005 0.000 0.294 216 G HA3 0.433 4.390 3.960 -0.005 0.000 0.294 216 G C -1.637 173.351 174.900 0.146 0.000 1.467 216 G CA -0.872 44.241 45.100 0.022 0.000 0.852 216 G HN 0.486 nan 8.290 nan 0.000 0.521 220 c N -0.031 118.583 118.600 0.024 0.000 2.431 220 c HA 0.751 5.318 4.570 -0.005 0.000 0.321 220 c C 1.096 175.197 174.090 0.018 0.000 1.202 220 c CA 0.592 56.932 56.329 0.019 0.000 1.398 220 c CB 0.160 42.687 42.510 0.029 0.000 2.047 220 c HN 2.487 nan 8.230 nan 0.000 0.465 221 A N 2.523 125.347 122.820 0.005 0.000 2.826 221 A HA -0.220 4.097 4.320 -0.005 0.000 0.274 221 A C 1.245 178.821 177.584 -0.013 0.000 1.443 221 A CA 1.573 53.611 52.037 0.001 0.000 0.833 221 A CB -1.519 17.494 19.000 0.021 0.000 1.023 221 A HN 0.951 nan 8.150 nan 0.000 0.600 222 R N -0.711 119.773 120.500 -0.025 0.000 0.578 222 R HA 0.306 4.643 4.340 -0.005 0.000 0.048 222 R C 2.011 178.267 176.300 -0.073 0.000 0.480 222 R CA 0.417 56.498 56.100 -0.033 0.000 2.166 222 R CB -0.685 29.603 30.300 -0.019 0.000 0.498 222 R HN 1.332 nan 8.270 nan 0.000 0.803 223 G N 1.805 110.499 108.800 -0.177 0.000 2.414 223 G HA2 -0.300 3.658 3.960 -0.005 0.000 0.340 223 G HA3 -0.300 3.658 3.960 -0.005 0.000 0.340 223 G C -0.157 174.560 174.900 -0.304 0.000 0.922 223 G CA 1.272 46.246 45.100 -0.211 0.000 0.725 223 G HN 0.154 nan 8.290 nan 0.000 0.516 224 K N -1.069 119.101 120.400 -0.383 0.000 2.375 224 K HA 0.610 4.927 4.320 -0.005 0.000 0.249 224 K C -0.862 175.448 176.600 -0.483 0.000 0.942 224 K CA -0.778 55.321 56.287 -0.313 0.000 0.806 224 K CB 1.779 34.219 32.500 -0.100 0.000 1.227 224 K HN 0.128 nan 8.250 nan 0.000 0.430 225 Y N -1.023 119.261 120.300 -0.026 0.000 2.650 225 Y HA 0.534 5.081 4.550 -0.005 0.000 0.331 225 Y C 1.117 176.944 175.900 -0.121 0.000 1.082 225 Y CA -0.998 57.077 58.100 -0.042 0.000 1.171 225 Y CB 1.224 39.668 38.460 -0.027 0.000 1.326 225 Y HN 0.672 nan 8.280 nan 0.000 0.513 226 G N 1.271 110.128 108.800 0.095 0.000 2.372 226 G HA2 0.514 4.471 3.960 -0.005 0.000 0.283 226 G HA3 0.514 4.471 3.960 -0.005 0.000 0.283 226 G C -1.005 173.685 174.900 -0.351 0.000 1.177 226 G CA -0.373 44.636 45.100 -0.152 0.000 0.842 226 G HN 0.304 nan 8.290 nan 0.000 0.503 227 I N 1.776 121.874 120.570 -0.787 0.000 2.354 227 I HA 0.363 4.530 4.170 -0.005 0.000 0.292 227 I C -0.899 174.641 176.117 -0.961 0.000 0.989 227 I CA -1.366 59.378 61.300 -0.926 0.000 1.188 227 I CB 0.923 37.894 38.000 -1.715 0.000 1.342 227 I HN 0.351 nan 8.210 nan 0.000 0.457 228 Y N 2.798 122.668 120.300 -0.718 0.000 2.446 228 Y HA 0.380 4.928 4.550 -0.003 0.000 0.345 228 Y C 0.884 176.520 175.900 -0.440 0.000 0.984 228 Y CA -0.840 56.868 58.100 -0.653 0.000 1.058 228 Y CB 1.639 39.379 38.460 -1.199 0.000 1.220 228 Y HN 0.437 nan 8.280 nan 0.000 0.455 229 T N 2.612 117.169 114.554 0.005 0.000 2.888 229 T HA 0.029 4.377 4.350 -0.005 0.000 0.301 229 T C 0.078 174.957 174.700 0.297 0.000 1.001 229 T CA -0.419 61.773 62.100 0.152 0.000 1.147 229 T CB 0.136 69.089 68.868 0.141 0.000 0.931 229 T HN 0.402 nan 8.240 nan 0.000 0.541 230 K N 3.749 124.379 120.400 0.383 0.000 2.171 230 K HA 0.196 4.513 4.320 -0.005 0.000 0.274 230 K C 0.985 177.789 176.600 0.339 0.000 1.110 230 K CA -0.324 56.220 56.287 0.428 0.000 0.952 230 K CB -0.134 32.523 32.500 0.261 0.000 1.309 230 K HN 0.391 nan 8.250 nan 0.000 0.414 231 V N 2.798 122.923 119.914 0.352 0.000 2.594 231 V HA -0.256 3.861 4.120 -0.005 0.000 0.253 231 V C 2.232 178.463 176.094 0.228 0.000 1.069 231 V CA 2.338 64.842 62.300 0.341 0.000 1.082 231 V CB -0.705 31.289 31.823 0.285 0.000 0.680 231 V HN 0.942 nan 8.190 nan 0.000 0.469 232 T N -1.501 113.110 114.554 0.096 0.000 2.962 232 T HA -0.057 4.290 4.350 -0.005 0.000 0.270 232 T C 1.713 176.384 174.700 -0.049 0.000 1.088 232 T CA 1.190 63.299 62.100 0.015 0.000 1.127 232 T CB -0.297 68.533 68.868 -0.063 0.000 0.883 232 T HN 0.470 nan 8.240 nan 0.000 0.493 233 A N 0.111 122.832 122.820 -0.164 0.000 2.167 233 A HA 0.418 4.735 4.320 -0.005 0.000 0.214 233 A C 1.154 178.382 177.584 -0.593 0.000 1.151 233 A CA 0.158 51.925 52.037 -0.449 0.000 0.735 233 A CB -0.554 18.010 19.000 -0.727 0.000 0.802 233 A HN 0.552 nan 8.150 nan 0.000 0.467 234 F N -1.173 118.849 119.950 0.119 0.000 2.735 234 F HA 0.338 4.862 4.527 -0.005 0.000 0.308 234 F C 1.223 177.196 175.800 0.289 0.000 1.112 234 F CA -0.502 57.630 58.000 0.219 0.000 1.235 234 F CB -0.114 38.990 39.000 0.173 0.000 1.027 234 F HN 0.029 nan 8.300 nan 0.000 0.528 235 L N -0.092 121.310 121.223 0.299 0.000 2.046 235 L HA -0.200 4.138 4.340 -0.005 0.000 0.208 235 L C 2.264 179.266 176.870 0.221 0.000 1.077 235 L CA 1.577 56.559 54.840 0.236 0.000 0.747 235 L CB -0.423 41.725 42.059 0.148 0.000 0.896 235 L HN 0.100 nan 8.230 nan 0.000 0.432 236 K N -1.099 119.431 120.400 0.216 0.000 2.097 236 K HA -0.224 4.093 4.320 -0.005 0.000 0.205 236 K C 1.917 178.652 176.600 0.224 0.000 1.050 236 K CA 1.669 58.063 56.287 0.179 0.000 0.938 236 K CB -0.294 32.300 32.500 0.155 0.000 0.718 236 K HN 0.285 nan 8.250 nan 0.000 0.442 237 W N 1.783 123.192 121.300 0.182 0.000 2.355 237 W HA -0.140 4.518 4.660 -0.004 0.000 0.309 237 W C 1.573 178.169 176.519 0.128 0.000 1.206 237 W CA 1.325 58.787 57.345 0.196 0.000 1.284 237 W CB -0.143 29.549 29.460 0.387 0.000 1.145 237 W HN -0.094 nan 8.180 nan 0.000 0.502 238 I N 0.481 121.298 120.570 0.411 0.000 2.163 238 I HA -0.344 3.823 4.170 -0.005 0.000 0.243 238 I C 2.072 178.128 176.117 -0.102 0.000 1.085 238 I CA 2.167 63.553 61.300 0.144 0.000 1.347 238 I CB -0.742 37.422 38.000 0.272 0.000 1.044 238 I HN -0.055 nan 8.210 nan 0.000 0.408 239 D N 0.377 120.762 120.400 -0.024 0.000 2.116 239 D HA -0.193 4.444 4.640 -0.005 0.000 0.193 239 D C 2.393 178.598 176.300 -0.158 0.000 0.998 239 D CA 1.345 55.302 54.000 -0.072 0.000 0.836 239 D CB 0.086 40.883 40.800 -0.006 0.000 0.951 239 D HN 0.143 nan 8.370 nan 0.000 0.449 240 R N -0.199 120.194 120.500 -0.179 0.000 2.073 240 R HA -0.052 4.285 4.340 -0.005 0.000 0.234 240 R C 2.404 178.504 176.300 -0.334 0.000 1.134 240 R CA 1.307 57.270 56.100 -0.228 0.000 0.952 240 R CB -0.268 29.901 30.300 -0.219 0.000 0.850 240 R HN 0.094 nan 8.270 nan 0.000 0.433 241 S N 0.772 116.158 115.700 -0.523 0.000 2.419 241 S HA -0.082 4.385 4.470 -0.005 0.000 0.233 241 S C 1.756 176.076 174.600 -0.467 0.000 1.016 241 S CA 1.182 59.055 58.200 -0.544 0.000 0.974 241 S CB -0.009 62.699 63.200 -0.820 0.000 0.786 241 S HN 0.284 nan 8.310 nan 0.000 0.492 242 M N 0.173 119.427 119.600 -0.577 0.000 2.556 242 M HA 0.139 4.616 4.480 -0.005 0.000 0.245 242 M C 1.495 177.553 176.300 -0.404 0.000 1.128 242 M CA 0.633 55.371 55.300 -0.937 0.000 1.069 242 M CB 0.021 32.140 32.600 -0.802 0.000 1.469 242 M HN 0.076 nan 8.290 nan 0.000 0.494 243 K N -0.149 120.115 120.400 -0.227 0.000 2.379 243 K HA 0.173 4.490 4.320 -0.005 0.000 0.194 243 K C 1.377 177.941 176.600 -0.059 0.000 1.031 243 K CA 1.173 57.400 56.287 -0.102 0.000 1.037 243 K CB 0.493 32.941 32.500 -0.088 0.000 0.824 243 K HN 0.445 nan 8.250 nan 0.000 0.516 244 T N -0.486 114.028 114.554 -0.067 0.000 3.520 244 T HA 0.457 4.804 4.350 -0.005 0.000 0.153 244 T C -0.004 174.697 174.700 0.001 0.000 0.781 244 T CA 0.414 62.495 62.100 -0.030 0.000 0.867 244 T CB 0.456 69.292 68.868 -0.053 0.000 1.024 244 T HN 0.161 nan 8.240 nan 0.000 0.273 245 R N 0.000 120.471 120.500 -0.049 0.000 2.786 245 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 245 R CA 0.000 nan 56.100 nan 0.000 0.921 245 R CB 0.000 nan 30.300 nan 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535