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 1vbo_1_H DATA FIRST_RESID 2 DATA SEQUENCE SQTITVGPWG GPGGNGWDDG SYTGIRQIEL SYKEAIGSFS VIYDLNGDPF DATA SEQUENCE SGPKHTSKLP YKNVKIELKF PDEFLESVSG YTGPFSALAT PTPVVRSLTF DATA SEQUENCE KTNKGRTFGP YGDEEGTYFN LPIENGLIVG FKGRTGDLLD AIGIHMSL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.534 174.600 -0.110 0.000 1.055 2 S CA 0.000 58.145 58.200 -0.091 0.000 1.107 2 S CB 0.000 63.143 63.200 -0.096 0.000 0.593 3 Q N -0.154 119.588 119.800 -0.097 0.000 2.458 3 Q HA 0.879 5.219 4.340 -0.000 0.000 0.282 3 Q C -1.206 174.734 176.000 -0.100 0.000 1.106 3 Q CA -0.895 54.846 55.803 -0.104 0.000 0.814 3 Q CB 2.164 30.860 28.738 -0.069 0.000 1.425 3 Q HN 0.646 nan 8.270 nan 0.000 0.437 4 T N 0.577 115.073 114.554 -0.097 0.000 2.906 4 T HA 0.475 4.825 4.350 -0.000 0.000 0.295 4 T C -0.443 174.262 174.700 0.008 0.000 1.075 4 T CA -0.776 61.291 62.100 -0.055 0.000 1.005 4 T CB 1.058 69.851 68.868 -0.124 0.000 1.136 4 T HN 0.515 nan 8.240 nan 0.000 0.498 5 I N 2.720 123.299 120.570 0.015 0.000 2.587 5 I HA 0.131 4.301 4.170 -0.000 0.000 0.284 5 I C 0.358 176.507 176.117 0.053 0.000 1.134 5 I CA 0.611 61.923 61.300 0.020 0.000 1.410 5 I CB 0.631 38.638 38.000 0.011 0.000 1.392 5 I HN 0.461 nan 8.210 nan 0.000 0.545 6 T N 6.285 120.857 114.554 0.031 0.000 2.786 6 T HA 0.478 4.827 4.350 -0.000 0.000 0.283 6 T C -0.375 174.266 174.700 -0.099 0.000 0.992 6 T CA -0.407 61.689 62.100 -0.006 0.000 0.954 6 T CB 1.730 70.619 68.868 0.035 0.000 0.934 6 T HN 0.191 nan 8.240 nan 0.000 0.440 7 V N 2.739 122.572 119.914 -0.136 0.000 2.769 7 V HA 0.917 5.036 4.120 -0.000 0.000 0.312 7 V C 0.630 176.481 176.094 -0.405 0.000 1.061 7 V CA 0.749 62.938 62.300 -0.184 0.000 0.931 7 V CB 1.530 33.333 31.823 -0.034 0.000 1.010 7 V HN 1.260 nan 8.190 nan 0.000 0.433 8 G N 5.658 114.035 108.800 -0.705 0.000 2.482 8 G HA2 -0.077 3.882 3.960 -0.000 0.000 0.214 8 G HA3 -0.077 3.882 3.960 -0.000 0.000 0.214 8 G C -2.728 171.660 174.900 -0.853 0.000 1.271 8 G CA -0.343 43.908 45.100 -1.414 0.000 0.944 8 G HN 0.756 nan 8.290 nan 0.000 0.568 9 P HA 0.363 nan 4.420 nan 0.000 0.275 9 P C -0.732 176.159 177.300 -0.682 0.000 1.227 9 P CA 0.019 62.769 63.100 -0.583 0.000 0.781 9 P CB 0.487 31.953 31.700 -0.391 0.000 0.906 10 W N 1.734 122.780 121.300 -0.423 0.000 2.429 10 W HA 0.523 5.183 4.660 -0.000 0.000 0.314 10 W C 0.642 176.925 176.519 -0.393 0.000 1.062 10 W CA 0.456 57.485 57.345 -0.527 0.000 1.211 10 W CB 1.957 30.726 29.460 -1.152 0.000 1.305 10 W HN 0.814 nan 8.180 nan 0.000 0.476 11 G N 1.158 109.920 108.800 -0.063 0.000 2.315 11 G HA2 0.258 4.217 3.960 -0.000 0.000 0.296 11 G HA3 0.258 4.217 3.960 -0.000 0.000 0.296 11 G C -0.699 174.182 174.900 -0.032 0.000 1.289 11 G CA -0.486 44.597 45.100 -0.028 0.000 0.996 11 G HN 0.681 nan 8.290 nan 0.000 0.487 12 G N -0.880 107.914 108.800 -0.010 0.000 2.552 12 G HA2 0.743 4.702 3.960 -0.000 0.000 0.318 12 G HA3 0.743 4.702 3.960 -0.000 0.000 0.318 12 G C -1.105 173.777 174.900 -0.030 0.000 1.240 12 G CA -0.308 44.787 45.100 -0.008 0.000 1.002 12 G HN 0.641 nan 8.290 nan 0.000 0.493 13 P HA 0.135 nan 4.420 nan 0.000 0.255 13 P C 1.009 178.304 177.300 -0.010 0.000 1.248 13 P CA 0.115 63.197 63.100 -0.030 0.000 0.807 13 P CB 0.377 32.061 31.700 -0.026 0.000 1.150 14 G N 0.111 108.917 108.800 0.010 0.000 2.653 14 G HA2 0.405 4.365 3.960 -0.000 0.000 0.265 14 G HA3 0.405 4.365 3.960 -0.000 0.000 0.265 14 G C 0.487 175.409 174.900 0.036 0.000 1.237 14 G CA 0.362 45.480 45.100 0.029 0.000 0.946 14 G HN 0.438 nan 8.290 nan 0.000 0.522 15 G N -0.473 108.360 108.800 0.054 0.000 2.645 15 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.246 15 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.246 15 G C -0.216 174.727 174.900 0.072 0.000 1.322 15 G CA 0.190 45.336 45.100 0.076 0.000 0.898 15 G HN 1.011 nan 8.290 nan 0.000 0.573 16 N N 0.038 118.806 118.700 0.113 0.000 2.362 16 N HA 0.572 5.311 4.740 -0.000 0.000 0.298 16 N C 0.445 176.036 175.510 0.136 0.000 1.048 16 N CA 0.011 53.131 53.050 0.117 0.000 0.858 16 N CB 1.698 40.270 38.487 0.143 0.000 1.218 16 N HN 0.926 nan 8.380 nan 0.000 0.488 17 G N 1.329 110.165 108.800 0.059 0.000 2.467 17 G HA2 0.348 4.308 3.960 -0.000 0.000 0.257 17 G HA3 0.348 4.308 3.960 -0.000 0.000 0.257 17 G C -0.795 174.170 174.900 0.108 0.000 1.227 17 G CA -0.536 44.545 45.100 -0.033 0.000 0.835 17 G HN 0.620 nan 8.290 nan 0.000 0.556 18 W N 1.166 122.466 121.300 -0.000 0.000 3.083 18 W HA 0.666 5.326 4.660 -0.000 0.000 0.333 18 W C -2.017 174.528 176.519 0.042 0.000 1.217 18 W CA -1.215 56.152 57.345 0.037 0.000 1.170 18 W CB 1.945 31.416 29.460 0.018 0.000 1.437 18 W HN 0.410 nan 8.180 nan 0.000 0.557 19 D N 1.321 121.996 120.400 0.458 0.000 2.763 19 D HA 0.141 4.780 4.640 -0.000 0.000 0.235 19 D C -0.075 176.547 176.300 0.537 0.000 1.334 19 D CA -0.277 53.955 54.000 0.386 0.000 0.950 19 D CB 1.586 42.519 40.800 0.223 0.000 1.433 19 D HN 0.240 nan 8.370 nan 0.000 0.580 20 D N 2.155 122.980 120.400 0.707 0.000 2.347 20 D HA 0.224 4.864 4.640 -0.000 0.000 0.215 20 D C 1.353 177.894 176.300 0.403 0.000 0.976 20 D CA 1.252 55.636 54.000 0.639 0.000 0.884 20 D CB 0.125 41.430 40.800 0.841 0.000 0.915 20 D HN 0.753 nan 8.370 nan 0.000 0.526 21 G N -0.386 108.575 108.800 0.267 0.000 2.587 21 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.212 21 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.212 21 G C -0.387 174.308 174.900 -0.341 0.000 1.327 21 G CA -0.301 44.720 45.100 -0.132 0.000 0.898 21 G HN 0.178 nan 8.290 nan 0.000 0.551 22 S N -0.502 114.780 115.700 -0.697 0.000 2.532 22 S HA 0.895 5.365 4.470 -0.000 0.000 0.301 22 S C -0.913 173.071 174.600 -1.027 0.000 1.083 22 S CA -0.323 57.499 58.200 -0.631 0.000 1.025 22 S CB 1.635 64.563 63.200 -0.452 0.000 1.056 22 S HN 0.625 nan 8.310 nan 0.000 0.494 23 Y N -0.322 119.809 120.300 -0.281 0.000 3.175 23 Y HA 0.382 4.932 4.550 -0.000 0.000 0.294 23 Y C 1.707 177.544 175.900 -0.105 0.000 1.750 23 Y CA -0.896 57.055 58.100 -0.249 0.000 1.054 23 Y CB 0.266 38.527 38.460 -0.333 0.000 1.465 23 Y HN 0.517 nan 8.280 nan 0.000 0.535 24 T N -0.516 114.126 114.554 0.146 0.000 3.051 24 T HA 0.451 4.800 4.350 -0.000 0.000 0.255 24 T C 0.330 175.148 174.700 0.197 0.000 1.085 24 T CA 0.882 63.059 62.100 0.128 0.000 1.109 24 T CB 0.071 69.018 68.868 0.132 0.000 0.921 24 T HN 0.886 nan 8.240 nan 0.000 0.488 25 G N 0.270 109.198 108.800 0.213 0.000 2.321 25 G HA2 0.515 4.475 3.960 -0.000 0.000 0.296 25 G HA3 0.515 4.475 3.960 -0.000 0.000 0.296 25 G C -2.172 172.851 174.900 0.204 0.000 1.287 25 G CA -1.006 44.252 45.100 0.263 0.000 0.846 25 G HN 0.196 nan 8.290 nan 0.000 0.508 26 I N 0.373 121.058 120.570 0.193 0.000 2.436 26 I HA 0.465 4.635 4.170 -0.000 0.000 0.289 26 I C 1.004 177.098 176.117 -0.038 0.000 1.010 26 I CA -0.728 60.623 61.300 0.085 0.000 1.098 26 I CB 2.460 40.568 38.000 0.181 0.000 1.266 26 I HN 0.595 nan 8.210 nan 0.000 0.434 27 R N 2.633 123.019 120.500 -0.190 0.000 2.142 27 R HA 0.233 4.572 4.340 -0.000 0.000 0.204 27 R C 0.301 176.511 176.300 -0.150 0.000 1.059 27 R CA 0.365 56.365 56.100 -0.167 0.000 1.055 27 R CB 0.599 30.756 30.300 -0.238 0.000 0.976 27 R HN 0.577 nan 8.270 nan 0.000 0.483 28 Q N 0.431 120.089 119.800 -0.237 0.000 2.340 28 Q HA 0.433 4.773 4.340 -0.000 0.000 0.276 28 Q C -1.741 174.024 176.000 -0.392 0.000 1.048 28 Q CA -0.500 55.136 55.803 -0.278 0.000 0.832 28 Q CB 2.146 30.746 28.738 -0.229 0.000 1.373 28 Q HN 0.056 nan 8.270 nan 0.000 0.409 29 I N 2.377 122.674 120.570 -0.456 0.000 2.465 29 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 29 I C -0.736 175.068 176.117 -0.522 0.000 1.014 29 I CA -0.569 60.372 61.300 -0.598 0.000 1.093 29 I CB 2.131 39.684 38.000 -0.745 0.000 1.267 29 I HN 0.556 nan 8.210 nan 0.000 0.431 30 E N 6.789 126.660 120.200 -0.548 0.000 2.185 30 E HA 0.572 4.922 4.350 -0.000 0.000 0.261 30 E C -1.521 174.857 176.600 -0.370 0.000 0.879 30 E CA -0.727 55.440 56.400 -0.388 0.000 0.756 30 E CB 2.331 31.847 29.700 -0.306 0.000 1.152 30 E HN 0.392 nan 8.360 nan 0.000 0.416 31 L N 0.263 121.353 121.223 -0.222 0.000 2.376 31 L HA 0.729 5.069 4.340 -0.000 0.000 0.258 31 L C -0.478 176.424 176.870 0.054 0.000 1.013 31 L CA -0.834 53.980 54.840 -0.043 0.000 0.822 31 L CB 1.826 43.944 42.059 0.098 0.000 1.388 31 L HN 0.330 nan 8.230 nan 0.000 0.413 32 S N 0.289 116.092 115.700 0.171 0.000 2.532 32 S HA 0.930 5.399 4.470 -0.000 0.000 0.301 32 S C -0.953 173.892 174.600 0.407 0.000 1.083 32 S CA -0.403 57.931 58.200 0.223 0.000 1.025 32 S CB 1.440 64.744 63.200 0.173 0.000 1.056 32 S HN 1.327 nan 8.310 nan 0.000 0.494 33 Y N -0.543 119.855 120.300 0.162 0.000 2.689 33 Y HA 0.785 5.335 4.550 -0.000 0.000 0.333 33 Y C -0.425 175.266 175.900 -0.349 0.000 1.208 33 Y CA -0.984 57.130 58.100 0.023 0.000 1.055 33 Y CB 1.029 39.524 38.460 0.058 0.000 1.304 33 Y HN 0.873 nan 8.280 nan 0.000 0.455 34 K N -0.024 120.018 120.400 -0.598 0.000 2.780 34 K HA 0.242 4.562 4.320 -0.000 0.000 0.285 34 K C 0.170 176.605 176.600 -0.276 0.000 2.287 34 K CA 0.427 56.319 56.287 -0.658 0.000 1.226 34 K CB 0.167 31.940 32.500 -1.212 0.000 2.852 34 K HN 0.726 nan 8.250 nan 0.000 0.573 35 E N 0.679 120.670 120.200 -0.349 0.000 2.452 35 E HA 0.319 4.669 4.350 -0.000 0.000 0.197 35 E C -0.389 175.969 176.600 -0.403 0.000 1.022 35 E CA 0.234 56.484 56.400 -0.250 0.000 0.890 35 E CB 1.492 31.119 29.700 -0.121 0.000 0.918 35 E HN 0.366 nan 8.360 nan 0.000 0.496 36 A N -0.045 122.573 122.820 -0.336 0.000 2.567 36 A HA 0.626 4.945 4.320 -0.000 0.000 0.289 36 A C -1.468 176.193 177.584 0.130 0.000 1.177 36 A CA -0.759 51.172 52.037 -0.177 0.000 0.694 36 A CB 0.812 19.603 19.000 -0.347 0.000 1.292 36 A HN 0.016 nan 8.150 nan 0.000 0.425 37 I N 1.119 121.814 120.570 0.209 0.000 2.365 37 I HA 0.490 4.660 4.170 -0.000 0.000 0.291 37 I C 1.226 177.559 176.117 0.359 0.000 1.004 37 I CA 0.856 62.349 61.300 0.320 0.000 1.311 37 I CB 1.408 39.579 38.000 0.286 0.000 1.401 37 I HN 0.808 nan 8.210 nan 0.000 0.491 38 G N 3.629 112.683 108.800 0.423 0.000 2.600 38 G HA2 0.106 4.066 3.960 -0.000 0.000 0.225 38 G HA3 0.106 4.066 3.960 -0.000 0.000 0.225 38 G C 0.198 175.217 174.900 0.197 0.000 1.623 38 G CA -0.020 45.223 45.100 0.238 0.000 0.903 38 G HN 0.524 nan 8.290 nan 0.000 0.574 39 S N -0.307 115.493 115.700 0.166 0.000 2.592 39 S HA 0.575 5.045 4.470 -0.000 0.000 0.271 39 S C -1.258 173.480 174.600 0.231 0.000 1.326 39 S CA -0.038 58.244 58.200 0.137 0.000 1.024 39 S CB 1.106 64.329 63.200 0.039 0.000 0.921 39 S HN 0.313 nan 8.310 nan 0.000 0.527 40 F N 1.904 121.862 119.950 0.013 0.000 2.651 40 F HA 0.471 4.998 4.527 -0.000 0.000 0.329 40 F C -0.606 175.149 175.800 -0.074 0.000 1.186 40 F CA -0.123 57.874 58.000 -0.006 0.000 1.046 40 F CB 1.070 40.126 39.000 0.093 0.000 1.296 40 F HN 0.649 nan 8.300 nan 0.000 0.497 41 S N 4.702 120.053 115.700 -0.580 0.000 2.570 41 S HA 0.865 5.335 4.470 -0.000 0.000 0.270 41 S C -1.619 172.610 174.600 -0.619 0.000 1.149 41 S CA -0.478 57.459 58.200 -0.439 0.000 0.837 41 S CB 1.520 64.517 63.200 -0.339 0.000 1.124 41 S HN 1.485 nan 8.310 nan 0.000 0.465 42 V N 0.429 120.048 119.914 -0.492 0.000 3.078 42 V HA 0.748 4.868 4.120 -0.000 0.000 0.311 42 V C -1.607 174.140 176.094 -0.578 0.000 1.138 42 V CA -1.223 60.699 62.300 -0.630 0.000 1.007 42 V CB 1.743 33.089 31.823 -0.795 0.000 1.045 42 V HN 1.025 nan 8.190 nan 0.000 0.432 43 I N 5.055 125.315 120.570 -0.517 0.000 2.328 43 I HA 0.440 4.610 4.170 -0.000 0.000 0.287 43 I C -0.862 175.023 176.117 -0.388 0.000 1.012 43 I CA -0.382 60.706 61.300 -0.354 0.000 1.195 43 I CB 1.034 38.885 38.000 -0.247 0.000 1.350 43 I HN 0.659 nan 8.210 nan 0.000 0.464 44 Y N 3.607 123.799 120.300 -0.180 0.000 2.392 44 Y HA 0.272 4.821 4.550 -0.000 0.000 0.323 44 Y C 0.345 176.113 175.900 -0.220 0.000 1.291 44 Y CA -0.488 57.475 58.100 -0.228 0.000 1.345 44 Y CB 0.663 38.814 38.460 -0.515 0.000 1.320 44 Y HN 0.470 nan 8.280 nan 0.000 0.518 45 D N 0.597 120.953 120.400 -0.073 0.000 2.168 45 D HA 0.406 5.045 4.640 -0.000 0.000 0.246 45 D C -1.753 174.548 176.300 0.001 0.000 1.050 45 D CA -0.445 53.424 54.000 -0.218 0.000 0.857 45 D CB 0.987 41.367 40.800 -0.700 0.000 1.169 45 D HN 0.338 nan 8.370 nan 0.000 0.453 46 L N 3.962 125.210 121.223 0.041 0.000 2.401 46 L HA 0.443 4.783 4.340 -0.000 0.000 0.263 46 L C -0.669 176.238 176.870 0.062 0.000 1.004 46 L CA -0.259 54.614 54.840 0.055 0.000 0.881 46 L CB -0.006 42.060 42.059 0.013 0.000 1.219 46 L HN 0.701 nan 8.230 nan 0.000 0.441 47 N N 3.924 122.667 118.700 0.071 0.000 2.727 47 N HA -0.202 4.537 4.740 -0.000 0.000 0.249 47 N C 0.961 176.532 175.510 0.102 0.000 1.048 47 N CA 0.867 53.965 53.050 0.080 0.000 0.714 47 N CB -0.996 37.520 38.487 0.049 0.000 0.959 47 N HN 1.167 nan 8.380 nan 0.000 0.544 48 G N -1.575 107.309 108.800 0.139 0.000 2.234 48 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.235 48 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.235 48 G C -0.377 174.589 174.900 0.110 0.000 0.997 48 G CA 0.297 45.493 45.100 0.159 0.000 0.623 48 G HN 0.493 nan 8.290 nan 0.000 0.514 49 D N 1.507 121.954 120.400 0.080 0.000 2.248 49 D HA 0.594 5.234 4.640 -0.000 0.000 0.246 49 D C -2.423 173.910 176.300 0.054 0.000 1.027 49 D CA -1.345 52.697 54.000 0.068 0.000 0.853 49 D CB 1.983 42.834 40.800 0.085 0.000 1.243 49 D HN 0.034 nan 8.370 nan 0.000 0.462 50 P HA 0.204 nan 4.420 nan 0.000 0.271 50 P C -1.117 176.240 177.300 0.096 0.000 1.218 50 P CA -0.135 62.967 63.100 0.004 0.000 0.780 50 P CB 0.376 32.056 31.700 -0.034 0.000 0.901 51 F N 1.805 121.704 119.950 -0.086 0.000 2.585 51 F HA 0.325 4.852 4.527 -0.000 0.000 0.319 51 F C -0.663 175.081 175.800 -0.094 0.000 1.165 51 F CA -0.503 57.460 58.000 -0.062 0.000 0.949 51 F CB 1.174 40.158 39.000 -0.027 0.000 1.218 51 F HN 0.164 nan 8.300 nan 0.000 0.453 52 S N 3.974 119.426 115.700 -0.414 0.000 2.481 52 S HA 0.583 5.053 4.470 -0.000 0.000 0.276 52 S C 0.477 174.965 174.600 -0.186 0.000 1.247 52 S CA -0.373 57.656 58.200 -0.286 0.000 1.053 52 S CB 0.899 63.932 63.200 -0.279 0.000 0.925 52 S HN 0.967 nan 8.310 nan 0.000 0.491 53 G N 2.630 111.455 108.800 0.041 0.000 2.562 53 G HA2 0.524 4.484 3.960 -0.000 0.000 0.275 53 G HA3 0.524 4.484 3.960 -0.000 0.000 0.275 53 G C -2.827 172.083 174.900 0.016 0.000 1.196 53 G CA -1.820 43.426 45.100 0.242 0.000 0.908 53 G HN 0.447 nan 8.290 nan 0.000 0.524 54 P HA 0.108 nan 4.420 nan 0.000 0.267 54 P C -0.337 176.621 177.300 -0.570 0.000 1.200 54 P CA 0.000 62.977 63.100 -0.205 0.000 0.772 54 P CB 0.488 32.126 31.700 -0.104 0.000 0.855 55 K N 2.417 122.505 120.400 -0.520 0.000 2.276 55 K HA 0.180 4.500 4.320 -0.000 0.000 0.283 55 K C -0.159 175.982 176.600 -0.765 0.000 1.044 55 K CA -0.049 55.917 56.287 -0.535 0.000 0.944 55 K CB 0.268 32.591 32.500 -0.295 0.000 1.012 55 K HN 0.563 nan 8.250 nan 0.000 0.472 56 H N -0.044 118.860 119.070 -0.278 0.000 2.317 56 H HA 0.098 4.654 4.556 -0.000 0.000 0.231 56 H C -0.062 175.191 175.328 -0.124 0.000 1.442 56 H CA -0.338 55.527 56.048 -0.306 0.000 1.336 56 H CB 0.842 30.229 29.762 -0.625 0.000 1.533 56 H HN 0.413 nan 8.280 nan 0.000 0.522 57 T N 0.636 115.149 114.554 -0.069 0.000 2.884 57 T HA 0.194 4.543 4.350 -0.000 0.000 0.298 57 T C 0.433 175.127 174.700 -0.011 0.000 0.998 57 T CA -0.426 61.650 62.100 -0.041 0.000 1.124 57 T CB 0.705 69.528 68.868 -0.076 0.000 0.931 57 T HN 0.439 nan 8.240 nan 0.000 0.531 58 S N 3.120 118.811 115.700 -0.016 0.000 2.525 58 S HA 0.403 4.873 4.470 -0.000 0.000 0.290 58 S C 0.970 175.517 174.600 -0.087 0.000 1.152 58 S CA -0.784 57.388 58.200 -0.047 0.000 1.072 58 S CB 1.024 64.177 63.200 -0.078 0.000 1.027 58 S HN 0.828 nan 8.310 nan 0.000 0.500 59 K N 2.533 122.880 120.400 -0.088 0.000 2.365 59 K HA 0.170 4.490 4.320 -0.000 0.000 0.197 59 K C 0.185 176.710 176.600 -0.125 0.000 1.042 59 K CA 0.130 56.367 56.287 -0.083 0.000 0.987 59 K CB -0.064 32.405 32.500 -0.052 0.000 0.779 59 K HN 0.453 nan 8.250 nan 0.000 0.484 60 L N 2.718 123.801 121.223 -0.234 0.000 2.506 60 L HA -0.004 4.336 4.340 -0.000 0.000 0.281 60 L C -1.840 174.892 176.870 -0.231 0.000 1.228 60 L CA -0.919 53.721 54.840 -0.333 0.000 0.850 60 L CB -0.396 41.161 42.059 -0.837 0.000 1.110 60 L HN 0.031 nan 8.230 nan 0.000 0.496 61 P HA 0.124 nan 4.420 nan 0.000 0.231 61 P C -0.884 176.571 177.300 0.259 0.000 1.811 61 P CA -0.168 62.976 63.100 0.073 0.000 1.051 61 P CB -0.050 31.690 31.700 0.067 0.000 1.951 62 Y N 0.923 121.198 120.300 -0.041 0.000 2.488 62 Y HA 0.350 4.900 4.550 -0.000 0.000 0.325 62 Y C 1.298 177.105 175.900 -0.156 0.000 1.204 62 Y CA -2.074 55.968 58.100 -0.097 0.000 1.229 62 Y CB 1.170 39.590 38.460 -0.066 0.000 1.274 62 Y HN 0.080 nan 8.280 nan 0.000 0.493 63 K N 2.062 122.350 120.400 -0.188 0.000 2.322 63 K HA 0.198 4.518 4.320 -0.000 0.000 0.283 63 K C -0.438 176.064 176.600 -0.162 0.000 1.042 63 K CA -0.416 55.717 56.287 -0.255 0.000 0.958 63 K CB 0.375 32.582 32.500 -0.488 0.000 0.984 63 K HN 0.489 nan 8.250 nan 0.000 0.473 64 N N 1.760 120.431 118.700 -0.049 0.000 2.509 64 N HA 0.325 5.065 4.740 -0.000 0.000 0.287 64 N C -0.622 174.897 175.510 0.015 0.000 1.121 64 N CA -0.449 52.597 53.050 -0.006 0.000 0.977 64 N CB 1.806 40.279 38.487 -0.023 0.000 1.167 64 N HN 0.338 nan 8.380 nan 0.000 0.476 65 V N -1.558 118.344 119.914 -0.020 0.000 3.007 65 V HA 0.602 4.722 4.120 -0.000 0.000 0.311 65 V C -0.618 175.401 176.094 -0.125 0.000 1.120 65 V CA -0.966 61.298 62.300 -0.060 0.000 0.980 65 V CB 2.211 33.924 31.823 -0.183 0.000 1.033 65 V HN 0.502 nan 8.190 nan 0.000 0.429 66 K N 2.889 123.233 120.400 -0.093 0.000 2.413 66 K HA 0.716 5.036 4.320 -0.000 0.000 0.257 66 K C -1.368 175.151 176.600 -0.134 0.000 0.946 66 K CA -0.633 55.572 56.287 -0.136 0.000 0.823 66 K CB 1.825 34.267 32.500 -0.097 0.000 1.109 66 K HN 0.819 nan 8.250 nan 0.000 0.427 67 I N 4.144 124.552 120.570 -0.271 0.000 2.330 67 I HA 0.173 4.343 4.170 -0.000 0.000 0.286 67 I C -0.320 175.571 176.117 -0.376 0.000 1.025 67 I CA -0.447 60.590 61.300 -0.437 0.000 1.197 67 I CB 1.250 38.790 38.000 -0.766 0.000 1.358 67 I HN 0.430 nan 8.210 nan 0.000 0.467 68 E N 6.529 126.607 120.200 -0.204 0.000 2.115 68 E HA 0.373 4.723 4.350 -0.000 0.000 0.282 68 E C -0.871 175.694 176.600 -0.058 0.000 0.987 68 E CA -0.881 55.451 56.400 -0.115 0.000 0.797 68 E CB 1.756 31.437 29.700 -0.032 0.000 1.086 68 E HN 0.302 nan 8.360 nan 0.000 0.397 69 L N 2.719 123.907 121.223 -0.058 0.000 2.399 69 L HA 0.199 4.539 4.340 -0.000 0.000 0.266 69 L C 0.799 177.737 176.870 0.113 0.000 1.114 69 L CA -0.291 54.574 54.840 0.042 0.000 0.804 69 L CB 0.442 42.541 42.059 0.066 0.000 1.146 69 L HN 0.406 nan 8.230 nan 0.000 0.451 70 K N 3.137 123.616 120.400 0.131 0.000 2.333 70 K HA 0.146 4.465 4.320 -0.000 0.000 0.241 70 K C -0.306 176.394 176.600 0.166 0.000 1.193 70 K CA -0.307 56.056 56.287 0.128 0.000 1.142 70 K CB -0.336 32.215 32.500 0.086 0.000 1.731 70 K HN 0.288 nan 8.250 nan 0.000 0.344 71 F N 4.161 124.150 119.950 0.066 0.000 2.572 71 F HA 0.033 4.560 4.527 -0.000 0.000 0.370 71 F C -1.120 174.729 175.800 0.080 0.000 1.103 71 F CA -1.352 56.702 58.000 0.090 0.000 1.286 71 F CB 0.775 39.820 39.000 0.076 0.000 1.105 71 F HN 0.308 nan 8.300 nan 0.000 0.583 72 P HA 0.118 nan 4.420 nan 0.000 0.272 72 P C 0.010 177.197 177.300 -0.189 0.000 1.408 72 P CA 0.184 62.749 63.100 -0.891 0.000 0.996 72 P CB 0.325 31.225 31.700 -1.333 0.000 1.481 73 D N 0.595 120.959 120.400 -0.061 0.000 2.234 73 D HA -0.053 4.587 4.640 -0.000 0.000 0.205 73 D C 0.574 176.900 176.300 0.044 0.000 0.962 73 D CA 0.989 55.003 54.000 0.023 0.000 0.855 73 D CB 0.759 41.561 40.800 0.003 0.000 0.951 73 D HN 0.419 nan 8.370 nan 0.000 0.500 74 E N -0.005 120.228 120.200 0.056 0.000 2.183 74 E HA 0.393 4.743 4.350 -0.000 0.000 0.271 74 E C -1.248 175.432 176.600 0.134 0.000 0.919 74 E CA -0.601 55.783 56.400 -0.026 0.000 0.781 74 E CB 1.102 30.817 29.700 0.025 0.000 1.140 74 E HN -0.128 nan 8.360 nan 0.000 0.402 75 F N 1.366 121.387 119.950 0.118 0.000 2.668 75 F HA 0.431 4.957 4.527 -0.000 0.000 0.309 75 F C -1.609 174.283 175.800 0.152 0.000 1.117 75 F CA -1.552 56.535 58.000 0.146 0.000 0.951 75 F CB 0.300 39.385 39.000 0.141 0.000 1.323 75 F HN 0.168 nan 8.300 nan 0.000 0.451 76 L N 2.046 123.517 121.223 0.413 0.000 2.559 76 L HA 0.122 4.462 4.340 -0.000 0.000 0.274 76 L C 1.282 178.379 176.870 0.380 0.000 1.205 76 L CA 0.706 55.756 54.840 0.349 0.000 0.907 76 L CB 0.099 42.383 42.059 0.375 0.000 1.153 76 L HN 1.025 nan 8.230 nan 0.000 0.490 77 E N 1.347 121.696 120.200 0.249 0.000 2.447 77 E HA 0.106 4.456 4.350 -0.000 0.000 0.204 77 E C -0.214 176.487 176.600 0.169 0.000 0.977 77 E CA 0.391 56.917 56.400 0.210 0.000 0.950 77 E CB 0.666 30.428 29.700 0.103 0.000 0.975 77 E HN 0.652 nan 8.360 nan 0.000 0.496 78 S N -0.830 114.976 115.700 0.176 0.000 2.558 78 S HA 0.460 4.930 4.470 -0.000 0.000 0.277 78 S C -1.251 173.420 174.600 0.119 0.000 1.143 78 S CA -0.922 57.346 58.200 0.113 0.000 0.865 78 S CB 1.840 65.067 63.200 0.046 0.000 1.102 78 S HN -0.054 nan 8.310 nan 0.000 0.454 79 V N 2.470 122.399 119.914 0.025 0.000 2.656 79 V HA 0.940 5.059 4.120 -0.000 0.000 0.307 79 V C -0.183 175.711 176.094 -0.334 0.000 1.051 79 V CA -0.040 62.218 62.300 -0.069 0.000 0.893 79 V CB 1.601 33.505 31.823 0.136 0.000 0.999 79 V HN 1.376 nan 8.190 nan 0.000 0.426 80 S N 2.290 117.643 115.700 -0.577 0.000 2.607 80 S HA 1.029 5.498 4.470 -0.000 0.000 0.273 80 S C -0.400 173.457 174.600 -1.239 0.000 1.148 80 S CA -0.096 57.484 58.200 -1.032 0.000 0.833 80 S CB 2.318 65.128 63.200 -0.650 0.000 1.130 80 S HN 1.695 nan 8.310 nan 0.000 0.470 81 G N -0.235 107.491 108.800 -1.791 0.000 2.341 81 G HA2 0.516 4.476 3.960 -0.000 0.000 0.299 81 G HA3 0.516 4.476 3.960 -0.000 0.000 0.299 81 G C -2.631 171.845 174.900 -0.707 0.000 1.274 81 G CA -0.660 43.867 45.100 -0.954 0.000 0.853 81 G HN 0.664 nan 8.290 nan 0.000 0.493 82 Y N -0.042 120.215 120.300 -0.072 0.000 2.462 82 Y HA 0.703 5.253 4.550 -0.000 0.000 0.346 82 Y C 0.465 176.491 175.900 0.211 0.000 0.976 82 Y CA -0.311 57.858 58.100 0.115 0.000 1.044 82 Y CB 2.757 41.258 38.460 0.069 0.000 1.230 82 Y HN 0.726 nan 8.280 nan 0.000 0.455 83 T N -0.302 114.456 114.554 0.340 0.000 2.861 83 T HA 0.940 5.290 4.350 -0.000 0.000 0.287 83 T C -0.310 174.514 174.700 0.206 0.000 1.003 83 T CA -0.552 61.694 62.100 0.244 0.000 0.977 83 T CB 1.635 70.612 68.868 0.183 0.000 0.996 83 T HN 1.101 nan 8.240 nan 0.000 0.448 84 G N 2.380 111.281 108.800 0.168 0.000 2.466 84 G HA2 0.596 4.556 3.960 -0.000 0.000 0.291 84 G HA3 0.596 4.556 3.960 -0.000 0.000 0.291 84 G C -3.518 171.475 174.900 0.155 0.000 1.460 84 G CA -1.084 44.108 45.100 0.153 0.000 0.791 84 G HN 0.666 nan 8.290 nan 0.000 0.505 85 P HA 0.471 nan 4.420 nan 0.000 0.272 85 P C -1.109 176.358 177.300 0.279 0.000 1.240 85 P CA -0.243 62.964 63.100 0.177 0.000 0.791 85 P CB 0.520 32.297 31.700 0.129 0.000 0.978 86 F N 0.940 120.934 119.950 0.074 0.000 2.577 86 F HA 0.220 4.747 4.527 -0.000 0.000 0.344 86 F C 1.232 177.072 175.800 0.066 0.000 1.145 86 F CA -0.772 57.275 58.000 0.078 0.000 0.996 86 F CB 0.313 39.373 39.000 0.100 0.000 1.248 86 F HN 0.324 nan 8.300 nan 0.000 0.447 87 S N 3.976 119.646 115.700 -0.050 0.000 2.390 87 S HA -0.347 4.123 4.470 -0.000 0.000 0.234 87 S C 2.145 176.537 174.600 -0.346 0.000 1.063 87 S CA 1.571 59.671 58.200 -0.166 0.000 1.108 87 S CB -1.031 62.121 63.200 -0.079 0.000 0.975 87 S HN 0.824 nan 8.310 nan 0.000 0.442 88 A N 1.664 124.027 122.820 -0.761 0.000 2.186 88 A HA 0.257 4.577 4.320 -0.000 0.000 0.219 88 A C 1.157 178.492 177.584 -0.414 0.000 1.159 88 A CA 0.772 52.425 52.037 -0.641 0.000 0.680 88 A CB -0.706 17.768 19.000 -0.876 0.000 0.787 88 A HN 0.576 nan 8.150 nan 0.000 0.467 89 L N -2.781 118.223 121.223 -0.364 0.000 2.431 89 L HA 0.478 4.818 4.340 -0.000 0.000 0.260 89 L C 1.646 178.475 176.870 -0.069 0.000 1.098 89 L CA -0.172 54.598 54.840 -0.118 0.000 0.800 89 L CB 1.116 43.181 42.059 0.010 0.000 1.210 89 L HN 0.133 nan 8.230 nan 0.000 0.465 90 A N -0.310 122.496 122.820 -0.023 0.000 2.044 90 A HA 0.070 4.390 4.320 -0.000 0.000 0.213 90 A C 0.976 178.562 177.584 0.004 0.000 1.169 90 A CA 0.624 52.653 52.037 -0.012 0.000 0.724 90 A CB -0.366 18.631 19.000 -0.004 0.000 0.840 90 A HN 0.749 nan 8.150 nan 0.000 0.463 91 T N -1.462 113.104 114.554 0.020 0.000 2.889 91 T HA 0.454 4.803 4.350 -0.000 0.000 0.291 91 T C -1.487 173.239 174.700 0.043 0.000 0.995 91 T CA -1.246 60.874 62.100 0.033 0.000 1.092 91 T CB 1.551 70.446 68.868 0.045 0.000 0.954 91 T HN 0.153 nan 8.240 nan 0.000 0.506 92 P HA 0.102 nan 4.420 nan 0.000 0.257 92 P C 0.615 177.953 177.300 0.063 0.000 1.241 92 P CA -0.030 63.100 63.100 0.050 0.000 0.816 92 P CB -0.118 31.604 31.700 0.036 0.000 1.150 93 T N -0.862 113.729 114.554 0.062 0.000 2.926 93 T HA 0.280 4.630 4.350 -0.000 0.000 0.307 93 T C -2.506 172.245 174.700 0.085 0.000 1.059 93 T CA -1.474 60.663 62.100 0.061 0.000 1.122 93 T CB -0.178 68.719 68.868 0.048 0.000 0.972 93 T HN -0.097 nan 8.240 nan 0.000 0.545 94 P HA 0.319 nan 4.420 nan 0.000 0.267 94 P C -0.436 176.924 177.300 0.100 0.000 1.200 94 P CA -0.464 62.694 63.100 0.097 0.000 0.772 94 P CB 0.484 32.231 31.700 0.079 0.000 0.855 95 V N -0.371 119.617 119.914 0.124 0.000 3.130 95 V HA 0.518 4.638 4.120 -0.000 0.000 0.310 95 V C -0.535 175.632 176.094 0.121 0.000 1.158 95 V CA -1.140 61.233 62.300 0.122 0.000 1.029 95 V CB 1.958 33.871 31.823 0.151 0.000 1.057 95 V HN 0.139 nan 8.190 nan 0.000 0.436 96 V N 3.467 123.453 119.914 0.120 0.000 2.405 96 V HA 0.375 4.495 4.120 -0.000 0.000 0.264 96 V C 1.358 177.530 176.094 0.131 0.000 1.048 96 V CA -0.292 62.100 62.300 0.154 0.000 0.966 96 V CB 0.311 32.221 31.823 0.145 0.000 1.015 96 V HN 0.908 nan 8.190 nan 0.000 0.477 97 R N 2.093 122.672 120.500 0.131 0.000 2.140 97 R HA 0.196 4.536 4.340 -0.000 0.000 0.213 97 R C 0.828 177.169 176.300 0.068 0.000 1.059 97 R CA 0.442 56.566 56.100 0.041 0.000 1.000 97 R CB 0.309 30.630 30.300 0.034 0.000 0.910 97 R HN 0.628 nan 8.270 nan 0.000 0.455 98 S N -0.423 115.364 115.700 0.145 0.000 2.556 98 S HA 0.622 5.092 4.470 -0.000 0.000 0.271 98 S C -1.963 172.691 174.600 0.090 0.000 1.135 98 S CA -0.654 57.614 58.200 0.113 0.000 0.858 98 S CB 1.082 64.339 63.200 0.096 0.000 1.114 98 S HN -0.043 nan 8.310 nan 0.000 0.468 99 L N 2.240 123.479 121.223 0.026 0.000 2.445 99 L HA 0.736 5.075 4.340 -0.000 0.000 0.262 99 L C -0.723 176.003 176.870 -0.240 0.000 0.974 99 L CA 0.046 54.812 54.840 -0.123 0.000 0.822 99 L CB 2.090 44.158 42.059 0.015 0.000 1.339 99 L HN 0.813 nan 8.230 nan 0.000 0.409 100 T N 3.221 117.498 114.554 -0.462 0.000 2.921 100 T HA 0.673 5.023 4.350 -0.000 0.000 0.297 100 T C -1.180 173.254 174.700 -0.442 0.000 1.013 100 T CA -0.238 61.654 62.100 -0.346 0.000 0.990 100 T CB 0.885 69.622 68.868 -0.219 0.000 1.023 100 T HN 0.119 nan 8.240 nan 0.000 0.447 101 F N 2.082 122.110 119.950 0.130 0.000 2.507 101 F HA 0.599 5.126 4.527 -0.000 0.000 0.325 101 F C 0.510 176.442 175.800 0.220 0.000 1.116 101 F CA -0.975 57.143 58.000 0.196 0.000 0.930 101 F CB 1.786 40.935 39.000 0.248 0.000 1.146 101 F HN 0.146 nan 8.300 nan 0.000 0.447 102 K N 1.459 122.055 120.400 0.328 0.000 2.316 102 K HA 0.626 4.946 4.320 -0.000 0.000 0.251 102 K C -0.624 176.108 176.600 0.220 0.000 0.934 102 K CA -0.821 55.599 56.287 0.222 0.000 0.802 102 K CB 2.429 34.991 32.500 0.104 0.000 1.171 102 K HN 0.542 nan 8.250 nan 0.000 0.426 103 T N 0.671 115.327 114.554 0.170 0.000 2.943 103 T HA 0.077 4.427 4.350 -0.000 0.000 0.284 103 T C 1.210 175.881 174.700 -0.049 0.000 1.015 103 T CA -0.677 61.475 62.100 0.087 0.000 1.042 103 T CB 0.776 69.733 68.868 0.149 0.000 1.055 103 T HN 0.773 nan 8.240 nan 0.000 0.500 104 N N 0.907 119.462 118.700 -0.241 0.000 2.459 104 N HA -0.048 4.692 4.740 -0.000 0.000 0.181 104 N C 1.154 176.550 175.510 -0.191 0.000 1.046 104 N CA 0.478 53.343 53.050 -0.309 0.000 0.904 104 N CB 0.172 38.201 38.487 -0.764 0.000 0.964 104 N HN 0.161 nan 8.380 nan 0.000 0.444 105 K N -0.101 120.211 120.400 -0.147 0.000 2.458 105 K HA 0.125 4.445 4.320 -0.000 0.000 0.194 105 K C 1.013 177.583 176.600 -0.049 0.000 1.024 105 K CA 0.559 56.796 56.287 -0.082 0.000 1.108 105 K CB 0.246 32.714 32.500 -0.053 0.000 0.846 105 K HN 0.476 nan 8.250 nan 0.000 0.518 106 G N 1.871 110.645 108.800 -0.044 0.000 2.157 106 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.248 106 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.248 106 G C -0.072 174.798 174.900 -0.050 0.000 0.979 106 G CA -0.071 45.007 45.100 -0.038 0.000 0.650 106 G HN 0.322 nan 8.290 nan 0.000 0.529 107 R N 0.464 120.937 120.500 -0.045 0.000 2.410 107 R HA 0.584 4.924 4.340 -0.000 0.000 0.288 107 R C -0.340 175.881 176.300 -0.132 0.000 1.051 107 R CA 0.130 56.147 56.100 -0.138 0.000 1.021 107 R CB 0.983 31.186 30.300 -0.162 0.000 1.032 107 R HN 0.130 nan 8.270 nan 0.000 0.481 108 T N 3.085 117.482 114.554 -0.263 0.000 2.807 108 T HA 0.393 4.743 4.350 -0.000 0.000 0.279 108 T C -0.907 173.591 174.700 -0.337 0.000 0.993 108 T CA -0.490 61.520 62.100 -0.151 0.000 0.970 108 T CB 0.578 69.380 68.868 -0.110 0.000 0.950 108 T HN 0.249 nan 8.240 nan 0.000 0.441 109 F N 2.904 122.889 119.950 0.060 0.000 2.308 109 F HA 0.546 5.073 4.527 -0.000 0.000 0.370 109 F C 1.358 176.995 175.800 -0.272 0.000 1.100 109 F CA -0.041 58.001 58.000 0.070 0.000 1.108 109 F CB 0.546 39.729 39.000 0.305 0.000 1.293 109 F HN 0.966 nan 8.300 nan 0.000 0.478 110 G N 4.367 112.939 108.800 -0.380 0.000 2.564 110 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.273 110 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.273 110 G C -2.435 172.176 174.900 -0.482 0.000 1.242 110 G CA -0.844 43.780 45.100 -0.793 0.000 0.951 110 G HN 0.610 nan 8.290 nan 0.000 0.564 111 P HA -0.070 nan 4.420 nan 0.000 0.251 111 P C -1.056 175.927 177.300 -0.528 0.000 1.105 111 P CA 1.245 64.102 63.100 -0.404 0.000 0.775 111 P CB -0.467 31.100 31.700 -0.223 0.000 0.689 112 Y N 3.076 123.229 120.300 -0.246 0.000 2.331 112 Y HA 0.602 5.152 4.550 -0.000 0.000 0.338 112 Y C 1.472 177.221 175.900 -0.251 0.000 0.992 112 Y CA 0.688 58.447 58.100 -0.568 0.000 1.121 112 Y CB 1.544 39.608 38.460 -0.661 0.000 1.184 112 Y HN 0.927 nan 8.280 nan 0.000 0.469 113 G N 2.471 111.301 108.800 0.050 0.000 2.610 113 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.304 113 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.304 113 G C -1.553 173.344 174.900 -0.006 0.000 1.309 113 G CA -1.184 43.978 45.100 0.104 0.000 0.906 113 G HN 0.471 nan 8.290 nan 0.000 0.521 114 D N 0.664 121.030 120.400 -0.057 0.000 2.295 114 D HA 0.449 5.089 4.640 -0.000 0.000 0.248 114 D C 0.596 176.790 176.300 -0.177 0.000 1.154 114 D CA 0.049 53.986 54.000 -0.106 0.000 0.857 114 D CB 1.457 42.196 40.800 -0.101 0.000 1.117 114 D HN 0.529 nan 8.370 nan 0.000 0.468 115 E N 2.243 122.262 120.200 -0.303 0.000 2.110 115 E HA 0.050 4.400 4.350 -0.000 0.000 0.300 115 E C -0.624 175.459 176.600 -0.862 0.000 1.278 115 E CA -0.122 55.852 56.400 -0.711 0.000 1.365 115 E CB 0.101 29.451 29.700 -0.583 0.000 1.283 115 E HN 0.359 nan 8.360 nan 0.000 0.490 116 E N 1.520 121.426 120.200 -0.490 0.000 2.272 116 E HA 0.561 4.911 4.350 -0.000 0.000 0.269 116 E C -0.097 176.550 176.600 0.078 0.000 0.877 116 E CA -0.203 56.077 56.400 -0.199 0.000 0.755 116 E CB 1.294 30.943 29.700 -0.085 0.000 1.192 116 E HN 0.461 nan 8.360 nan 0.000 0.422 117 G N 2.054 110.967 108.800 0.189 0.000 2.341 117 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.196 117 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.196 117 G C -0.819 174.292 174.900 0.352 0.000 1.231 117 G CA -0.394 44.864 45.100 0.263 0.000 1.155 117 G HN 0.512 nan 8.290 nan 0.000 0.529 118 T N 1.054 115.771 114.554 0.272 0.000 2.767 118 T HA 0.519 4.868 4.350 -0.000 0.000 0.288 118 T C -0.412 174.351 174.700 0.105 0.000 0.963 118 T CA 0.049 62.267 62.100 0.195 0.000 1.019 118 T CB 1.238 70.199 68.868 0.155 0.000 0.923 118 T HN 0.647 nan 8.240 nan 0.000 0.468 119 Y N 4.762 124.912 120.300 -0.250 0.000 2.346 119 Y HA 0.483 5.033 4.550 -0.000 0.000 0.330 119 Y C -0.507 175.228 175.900 -0.276 0.000 1.178 119 Y CA -1.436 56.287 58.100 -0.628 0.000 1.331 119 Y CB 0.277 38.349 38.460 -0.646 0.000 1.253 119 Y HN 0.610 nan 8.280 nan 0.000 0.529 120 F N 3.824 123.137 119.950 -1.061 0.000 2.578 120 F HA 0.609 5.135 4.527 -0.000 0.000 0.311 120 F C -1.744 173.239 175.800 -1.362 0.000 1.094 120 F CA -1.213 56.165 58.000 -1.036 0.000 0.923 120 F CB 1.563 39.911 39.000 -1.087 0.000 1.230 120 F HN 0.433 nan 8.300 nan 0.000 0.450 121 N N 3.197 121.364 118.700 -0.889 0.000 2.478 121 N HA 0.482 5.222 4.740 -0.000 0.000 0.291 121 N C -2.484 172.800 175.510 -0.378 0.000 1.090 121 N CA -0.514 52.097 53.050 -0.732 0.000 0.911 121 N CB 1.983 40.106 38.487 -0.607 0.000 1.546 121 N HN 0.930 nan 8.380 nan 0.000 0.500 122 L N 5.068 126.108 121.223 -0.304 0.000 2.384 122 L HA 0.694 5.034 4.340 -0.000 0.000 0.261 122 L C -2.661 174.191 176.870 -0.031 0.000 1.024 122 L CA -1.660 53.113 54.840 -0.112 0.000 0.899 122 L CB 1.175 43.193 42.059 -0.068 0.000 1.243 122 L HN 0.452 nan 8.230 nan 0.000 0.449 123 P HA 0.389 nan 4.420 nan 0.000 0.287 123 P C -0.831 176.506 177.300 0.060 0.000 1.281 123 P CA 0.019 63.135 63.100 0.027 0.000 0.781 123 P CB 1.000 32.711 31.700 0.019 0.000 0.903 124 I N 2.677 123.300 120.570 0.088 0.000 2.330 124 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 124 I C 1.380 177.562 176.117 0.108 0.000 1.001 124 I CA -0.194 61.168 61.300 0.104 0.000 1.193 124 I CB 1.739 39.820 38.000 0.136 0.000 1.345 124 I HN 0.387 nan 8.210 nan 0.000 0.461 125 E N 3.661 123.912 120.200 0.085 0.000 2.140 125 E HA 0.012 4.362 4.350 -0.000 0.000 0.191 125 E C 0.086 176.738 176.600 0.086 0.000 0.973 125 E CA 0.516 56.964 56.400 0.080 0.000 0.829 125 E CB 0.459 30.193 29.700 0.058 0.000 0.781 125 E HN 0.568 nan 8.360 nan 0.000 0.466 126 N N -0.920 117.823 118.700 0.071 0.000 2.455 126 N HA 0.419 5.159 4.740 -0.000 0.000 0.285 126 N C -1.107 174.422 175.510 0.032 0.000 1.080 126 N CA 0.477 53.559 53.050 0.052 0.000 0.932 126 N CB 1.984 40.492 38.487 0.035 0.000 1.610 126 N HN 0.194 nan 8.380 nan 0.000 0.493 127 G N 0.676 109.475 108.800 -0.001 0.000 2.347 127 G HA2 0.262 4.222 3.960 -0.000 0.000 0.477 127 G HA3 0.262 4.222 3.960 -0.000 0.000 0.477 127 G C -2.539 172.329 174.900 -0.053 0.000 1.349 127 G CA -0.922 44.166 45.100 -0.021 0.000 1.000 127 G HN 0.471 nan 8.290 nan 0.000 0.605 128 L N 0.054 121.249 121.223 -0.047 0.000 2.408 128 L HA 0.653 4.993 4.340 -0.000 0.000 0.268 128 L C 0.476 177.367 176.870 0.034 0.000 0.986 128 L CA -0.923 53.891 54.840 -0.044 0.000 0.820 128 L CB 1.767 43.763 42.059 -0.105 0.000 1.303 128 L HN 0.670 nan 8.230 nan 0.000 0.411 129 I N 2.688 123.307 120.570 0.082 0.000 2.496 129 I HA 0.126 4.296 4.170 -0.000 0.000 0.285 129 I C 0.740 176.910 176.117 0.087 0.000 1.080 129 I CA 0.176 61.505 61.300 0.049 0.000 1.404 129 I CB 1.239 39.255 38.000 0.027 0.000 1.403 129 I HN 0.299 nan 8.210 nan 0.000 0.539 130 V N 5.349 125.312 119.914 0.082 0.000 3.398 130 V HA 0.465 4.585 4.120 -0.000 0.000 0.298 130 V C 0.347 176.566 176.094 0.208 0.000 1.496 130 V CA 0.433 62.821 62.300 0.146 0.000 1.044 130 V CB 0.680 32.545 31.823 0.069 0.000 0.880 130 V HN 0.952 nan 8.190 nan 0.000 0.443 131 G N -0.680 108.247 108.800 0.212 0.000 2.411 131 G HA2 0.460 4.420 3.960 -0.000 0.000 0.295 131 G HA3 0.460 4.420 3.960 -0.000 0.000 0.295 131 G C -1.801 173.242 174.900 0.237 0.000 1.542 131 G CA -0.506 44.821 45.100 0.378 0.000 0.814 131 G HN -0.079 nan 8.290 nan 0.000 0.557 132 F N 0.364 120.709 119.950 0.659 0.000 2.556 132 F HA 0.821 5.347 4.527 -0.000 0.000 0.327 132 F C 0.467 176.485 175.800 0.362 0.000 1.059 132 F CA -0.700 57.601 58.000 0.500 0.000 0.953 132 F CB 2.866 42.320 39.000 0.757 0.000 1.227 132 F HN 0.451 nan 8.300 nan 0.000 0.478 133 K N 0.768 121.223 120.400 0.093 0.000 2.477 133 K HA 0.832 5.152 4.320 -0.000 0.000 0.255 133 K C -0.838 175.159 176.600 -1.004 0.000 0.952 133 K CA -0.613 55.420 56.287 -0.423 0.000 0.826 133 K CB 2.483 34.739 32.500 -0.407 0.000 1.331 133 K HN 0.870 nan 8.250 nan 0.000 0.437 134 G N 1.688 109.452 108.800 -1.727 0.000 2.341 134 G HA2 0.353 4.313 3.960 -0.000 0.000 0.299 134 G HA3 0.353 4.313 3.960 -0.000 0.000 0.299 134 G C -1.831 172.242 174.900 -1.379 0.000 1.274 134 G CA -0.892 43.329 45.100 -1.465 0.000 0.853 134 G HN 0.495 nan 8.290 nan 0.000 0.493 135 R N -0.519 119.618 120.500 -0.605 0.000 2.621 135 R HA 0.699 5.039 4.340 -0.000 0.000 0.284 135 R C -1.506 174.916 176.300 0.204 0.000 0.998 135 R CA -0.683 55.306 56.100 -0.186 0.000 0.895 135 R CB 2.443 32.668 30.300 -0.126 0.000 1.195 135 R HN 0.475 nan 8.270 nan 0.000 0.450 136 T N 0.917 115.695 114.554 0.373 0.000 2.881 136 T HA 0.476 4.826 4.350 -0.000 0.000 0.290 136 T C 0.053 174.879 174.700 0.210 0.000 1.000 136 T CA -0.571 61.727 62.100 0.331 0.000 0.978 136 T CB 2.034 71.134 68.868 0.388 0.000 0.997 136 T HN 0.776 nan 8.240 nan 0.000 0.443 137 G N 1.244 110.135 108.800 0.152 0.000 2.667 137 G HA2 0.238 4.197 3.960 -0.000 0.000 0.209 137 G HA3 0.238 4.197 3.960 -0.000 0.000 0.209 137 G C 0.325 175.279 174.900 0.090 0.000 1.963 137 G CA -0.043 45.123 45.100 0.109 0.000 0.728 137 G HN 0.549 nan 8.290 nan 0.000 0.807 138 D N -0.213 120.234 120.400 0.078 0.000 2.271 138 D HA 0.155 4.794 4.640 -0.000 0.000 0.206 138 D C 0.934 177.262 176.300 0.047 0.000 0.967 138 D CA 0.463 54.492 54.000 0.048 0.000 0.867 138 D CB 0.394 41.220 40.800 0.043 0.000 0.960 138 D HN 0.220 nan 8.370 nan 0.000 0.509 139 L N -1.982 119.301 121.223 0.101 0.000 2.170 139 L HA 0.549 4.889 4.340 -0.000 0.000 0.247 139 L C -0.844 176.126 176.870 0.167 0.000 1.078 139 L CA -1.528 53.391 54.840 0.132 0.000 0.936 139 L CB -0.267 41.875 42.059 0.138 0.000 1.528 139 L HN -0.254 nan 8.230 nan 0.000 0.455 140 L N 1.368 122.704 121.223 0.188 0.000 2.295 140 L HA 0.370 4.710 4.340 -0.000 0.000 0.288 140 L C 0.307 177.261 176.870 0.139 0.000 1.079 140 L CA 0.770 55.724 54.840 0.191 0.000 0.830 140 L CB -0.439 41.734 42.059 0.189 0.000 1.200 140 L HN 0.716 nan 8.230 nan 0.000 0.438 141 D N 3.184 123.653 120.400 0.116 0.000 2.137 141 D HA 0.216 4.856 4.640 -0.000 0.000 0.202 141 D C 0.227 176.538 176.300 0.018 0.000 0.970 141 D CA 1.441 55.484 54.000 0.071 0.000 0.837 141 D CB 0.259 41.092 40.800 0.055 0.000 0.981 141 D HN 0.639 nan 8.370 nan 0.000 0.475 142 A N -0.524 122.274 122.820 -0.038 0.000 2.587 142 A HA 0.661 4.981 4.320 -0.000 0.000 0.293 142 A C -1.800 175.674 177.584 -0.182 0.000 1.087 142 A CA -0.497 51.472 52.037 -0.114 0.000 0.692 142 A CB 1.434 20.334 19.000 -0.166 0.000 1.291 142 A HN 0.033 nan 8.150 nan 0.000 0.407 143 I N -0.062 120.402 120.570 -0.178 0.000 2.686 143 I HA 0.797 4.967 4.170 -0.000 0.000 0.295 143 I C 0.124 176.186 176.117 -0.092 0.000 1.114 143 I CA 0.078 61.283 61.300 -0.159 0.000 1.038 143 I CB 2.218 40.174 38.000 -0.074 0.000 1.238 143 I HN 1.129 nan 8.210 nan 0.000 0.420 144 G N 6.081 114.823 108.800 -0.096 0.000 2.694 144 G HA2 0.758 4.718 3.960 -0.000 0.000 0.290 144 G HA3 0.758 4.718 3.960 -0.000 0.000 0.290 144 G C -1.953 172.918 174.900 -0.049 0.000 1.386 144 G CA -0.503 44.519 45.100 -0.129 0.000 0.872 144 G HN 0.494 nan 8.290 nan 0.000 0.475 145 I N 0.116 120.611 120.570 -0.126 0.000 2.647 145 I HA 0.416 4.586 4.170 -0.000 0.000 0.295 145 I C -0.809 175.147 176.117 -0.269 0.000 1.078 145 I CA -0.782 60.402 61.300 -0.195 0.000 1.048 145 I CB 2.477 40.463 38.000 -0.023 0.000 1.239 145 I HN 0.377 nan 8.210 nan 0.000 0.421 146 H N 6.396 125.411 119.070 -0.091 0.000 2.457 146 H HA 0.670 5.226 4.556 -0.000 0.000 0.335 146 H C -0.856 174.440 175.328 -0.054 0.000 1.115 146 H CA -0.380 55.630 56.048 -0.063 0.000 1.219 146 H CB 1.738 31.468 29.762 -0.055 0.000 1.471 146 H HN 0.389 nan 8.280 nan 0.000 0.491 147 M N 1.158 120.812 119.600 0.090 0.000 2.572 147 M HA 0.455 4.935 4.480 -0.000 0.000 0.299 147 M C -0.374 175.939 176.300 0.022 0.000 1.205 147 M CA -0.529 54.798 55.300 0.045 0.000 0.876 147 M CB 2.505 35.128 32.600 0.039 0.000 1.728 147 M HN 0.401 nan 8.290 nan 0.000 0.458 148 S N 0.827 116.531 115.700 0.007 0.000 2.656 148 S HA 0.703 5.172 4.470 -0.000 0.000 0.273 148 S C -1.451 173.136 174.600 -0.022 0.000 1.168 148 S CA -0.790 57.403 58.200 -0.012 0.000 0.817 148 S CB 1.785 64.972 63.200 -0.020 0.000 1.146 148 S HN 0.419 nan 8.310 nan 0.000 0.475 149 L N 0.000 121.207 121.223 -0.027 0.000 2.949 149 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 149 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 149 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502