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_B 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 -0.092 0.000 1.107 2 S CB 0.000 63.142 63.200 -0.097 0.000 0.593 3 Q N -0.188 119.554 119.800 -0.097 0.000 2.416 3 Q HA 0.868 5.208 4.340 0.001 0.000 0.279 3 Q C -0.965 174.976 176.000 -0.099 0.000 1.101 3 Q CA -1.001 54.741 55.803 -0.102 0.000 0.830 3 Q CB 2.065 30.763 28.738 -0.067 0.000 1.402 3 Q HN 0.947 nan 8.270 nan 0.000 0.445 4 T N -2.053 112.445 114.554 -0.094 0.000 2.906 4 T HA 0.559 4.909 4.350 0.001 0.000 0.295 4 T C -0.081 174.625 174.700 0.010 0.000 1.075 4 T CA -0.862 61.206 62.100 -0.054 0.000 1.005 4 T CB 0.845 69.661 68.868 -0.087 0.000 1.136 4 T HN 0.580 nan 8.240 nan 0.000 0.498 5 I N 2.265 122.845 120.570 0.016 0.000 2.662 5 I HA 0.182 4.353 4.170 0.001 0.000 0.285 5 I C 0.270 176.420 176.117 0.055 0.000 1.161 5 I CA 0.405 61.718 61.300 0.021 0.000 1.415 5 I CB 0.557 38.564 38.000 0.012 0.000 1.385 5 I HN 0.700 nan 8.210 nan 0.000 0.552 6 T N 6.301 120.875 114.554 0.032 0.000 2.786 6 T HA 0.476 4.826 4.350 0.001 0.000 0.283 6 T C -0.377 174.264 174.700 -0.099 0.000 0.992 6 T CA -0.405 61.691 62.100 -0.008 0.000 0.954 6 T CB 1.746 70.629 68.868 0.025 0.000 0.934 6 T HN 0.194 nan 8.240 nan 0.000 0.440 7 V N 2.722 122.554 119.914 -0.135 0.000 2.769 7 V HA 0.921 5.041 4.120 0.001 0.000 0.312 7 V C 0.615 176.465 176.094 -0.406 0.000 1.061 7 V CA 0.748 62.937 62.300 -0.185 0.000 0.931 7 V CB 1.546 33.350 31.823 -0.031 0.000 1.010 7 V HN 1.258 nan 8.190 nan 0.000 0.433 8 G N 5.638 114.016 108.800 -0.704 0.000 2.451 8 G HA2 -0.072 3.888 3.960 0.001 0.000 0.208 8 G HA3 -0.072 3.888 3.960 0.001 0.000 0.208 8 G C -2.741 171.654 174.900 -0.842 0.000 1.248 8 G CA -0.357 43.900 45.100 -1.405 0.000 0.989 8 G HN 0.752 nan 8.290 nan 0.000 0.559 9 P HA 0.334 nan 4.420 nan 0.000 0.271 9 P C -0.729 176.167 177.300 -0.673 0.000 1.216 9 P CA 0.114 62.868 63.100 -0.578 0.000 0.771 9 P CB 0.435 31.899 31.700 -0.394 0.000 0.864 10 W N 2.074 123.120 121.300 -0.423 0.000 2.429 10 W HA 0.523 5.183 4.660 0.000 0.000 0.314 10 W C 0.673 176.955 176.519 -0.395 0.000 1.062 10 W CA 0.476 57.505 57.345 -0.527 0.000 1.211 10 W CB 2.008 30.777 29.460 -1.151 0.000 1.305 10 W HN 0.809 nan 8.180 nan 0.000 0.476 11 G N 1.178 109.940 108.800 -0.063 0.000 2.293 11 G HA2 0.253 4.213 3.960 0.001 0.000 0.282 11 G HA3 0.253 4.213 3.960 0.001 0.000 0.282 11 G C -0.694 174.187 174.900 -0.032 0.000 1.299 11 G CA -0.484 44.599 45.100 -0.028 0.000 1.018 11 G HN 0.687 nan 8.290 nan 0.000 0.478 12 G N -0.875 107.919 108.800 -0.011 0.000 2.552 12 G HA2 0.747 4.707 3.960 0.001 0.000 0.318 12 G HA3 0.747 4.707 3.960 0.001 0.000 0.318 12 G C -1.112 173.770 174.900 -0.031 0.000 1.240 12 G CA -0.296 44.799 45.100 -0.009 0.000 1.002 12 G HN 0.642 nan 8.290 nan 0.000 0.493 13 P HA 0.132 nan 4.420 nan 0.000 0.255 13 P C 1.023 178.317 177.300 -0.010 0.000 1.248 13 P CA 0.135 63.217 63.100 -0.030 0.000 0.807 13 P CB 0.362 32.047 31.700 -0.026 0.000 1.150 14 G N 0.114 108.920 108.800 0.010 0.000 2.653 14 G HA2 0.405 4.365 3.960 0.001 0.000 0.265 14 G HA3 0.405 4.365 3.960 0.001 0.000 0.265 14 G C 0.475 175.396 174.900 0.035 0.000 1.237 14 G CA 0.358 45.475 45.100 0.029 0.000 0.946 14 G HN 0.441 nan 8.290 nan 0.000 0.522 15 G N -0.544 108.288 108.800 0.054 0.000 2.692 15 G HA2 -0.223 3.737 3.960 0.001 0.000 0.248 15 G HA3 -0.223 3.737 3.960 0.001 0.000 0.248 15 G C -0.222 174.721 174.900 0.071 0.000 1.340 15 G CA 0.179 45.324 45.100 0.075 0.000 0.896 15 G HN 1.000 nan 8.290 nan 0.000 0.570 16 N N 0.052 118.819 118.700 0.113 0.000 2.362 16 N HA 0.568 5.308 4.740 0.001 0.000 0.298 16 N C 0.466 176.056 175.510 0.132 0.000 1.048 16 N CA 0.041 53.160 53.050 0.116 0.000 0.858 16 N CB 1.666 40.238 38.487 0.142 0.000 1.218 16 N HN 0.928 nan 8.380 nan 0.000 0.488 17 G N 1.441 110.274 108.800 0.054 0.000 2.442 17 G HA2 0.325 4.285 3.960 0.001 0.000 0.249 17 G HA3 0.325 4.285 3.960 0.001 0.000 0.249 17 G C -0.775 174.183 174.900 0.098 0.000 1.263 17 G CA -0.534 44.543 45.100 -0.037 0.000 0.846 17 G HN 0.617 nan 8.290 nan 0.000 0.555 18 W N 1.367 122.665 121.300 -0.004 0.000 3.107 18 W HA 0.668 5.328 4.660 0.000 0.000 0.331 18 W C -1.997 174.543 176.519 0.035 0.000 1.204 18 W CA -1.241 56.122 57.345 0.031 0.000 1.184 18 W CB 1.957 31.423 29.460 0.010 0.000 1.421 18 W HN 0.400 nan 8.180 nan 0.000 0.544 19 D N 1.408 122.068 120.400 0.435 0.000 2.736 19 D HA 0.143 4.784 4.640 0.001 0.000 0.243 19 D C -0.042 176.574 176.300 0.527 0.000 1.304 19 D CA -0.275 53.947 54.000 0.370 0.000 0.934 19 D CB 1.588 42.518 40.800 0.217 0.000 1.382 19 D HN 0.243 nan 8.370 nan 0.000 0.571 20 D N 2.168 122.985 120.400 0.694 0.000 2.347 20 D HA 0.229 4.870 4.640 0.001 0.000 0.215 20 D C 1.361 177.908 176.300 0.412 0.000 0.976 20 D CA 1.162 55.545 54.000 0.639 0.000 0.884 20 D CB 0.149 41.455 40.800 0.844 0.000 0.915 20 D HN 0.747 nan 8.370 nan 0.000 0.526 21 G N -0.291 108.672 108.800 0.272 0.000 2.587 21 G HA2 -0.155 3.806 3.960 0.001 0.000 0.212 21 G HA3 -0.155 3.806 3.960 0.001 0.000 0.212 21 G C -0.408 174.292 174.900 -0.332 0.000 1.327 21 G CA -0.318 44.707 45.100 -0.125 0.000 0.898 21 G HN 0.176 nan 8.290 nan 0.000 0.551 22 S N -0.462 114.824 115.700 -0.690 0.000 2.532 22 S HA 0.892 5.362 4.470 0.001 0.000 0.301 22 S C -0.890 173.089 174.600 -1.035 0.000 1.083 22 S CA -0.318 57.501 58.200 -0.636 0.000 1.025 22 S CB 1.615 64.537 63.200 -0.463 0.000 1.056 22 S HN 0.619 nan 8.310 nan 0.000 0.494 23 Y N -0.272 119.853 120.300 -0.292 0.000 3.175 23 Y HA 0.387 4.937 4.550 0.001 0.000 0.294 23 Y C 1.706 177.540 175.900 -0.110 0.000 1.750 23 Y CA -0.892 57.056 58.100 -0.254 0.000 1.054 23 Y CB 0.265 38.526 38.460 -0.332 0.000 1.465 23 Y HN 0.516 nan 8.280 nan 0.000 0.535 24 T N -0.516 114.120 114.554 0.138 0.000 3.051 24 T HA 0.460 4.811 4.350 0.001 0.000 0.255 24 T C 0.314 175.126 174.700 0.188 0.000 1.085 24 T CA 0.849 63.021 62.100 0.121 0.000 1.109 24 T CB 0.103 69.047 68.868 0.126 0.000 0.921 24 T HN 0.888 nan 8.240 nan 0.000 0.488 25 G N 0.319 109.242 108.800 0.205 0.000 2.321 25 G HA2 0.507 4.468 3.960 0.001 0.000 0.296 25 G HA3 0.507 4.468 3.960 0.001 0.000 0.296 25 G C -2.187 172.829 174.900 0.194 0.000 1.287 25 G CA -1.004 44.246 45.100 0.250 0.000 0.846 25 G HN 0.195 nan 8.290 nan 0.000 0.508 26 I N 0.392 121.069 120.570 0.178 0.000 2.436 26 I HA 0.460 4.630 4.170 0.001 0.000 0.289 26 I C 0.995 177.089 176.117 -0.039 0.000 1.010 26 I CA -0.721 60.625 61.300 0.077 0.000 1.098 26 I CB 2.456 40.558 38.000 0.170 0.000 1.266 26 I HN 0.597 nan 8.210 nan 0.000 0.434 27 R N 2.656 123.043 120.500 -0.187 0.000 2.142 27 R HA 0.229 4.569 4.340 0.001 0.000 0.204 27 R C 0.306 176.519 176.300 -0.145 0.000 1.059 27 R CA 0.400 56.404 56.100 -0.161 0.000 1.055 27 R CB 0.594 30.756 30.300 -0.230 0.000 0.976 27 R HN 0.579 nan 8.270 nan 0.000 0.483 28 Q N 0.403 120.064 119.800 -0.231 0.000 2.340 28 Q HA 0.427 4.768 4.340 0.001 0.000 0.276 28 Q C -1.752 174.017 176.000 -0.384 0.000 1.048 28 Q CA -0.503 55.136 55.803 -0.273 0.000 0.832 28 Q CB 2.116 30.719 28.738 -0.224 0.000 1.373 28 Q HN 0.055 nan 8.270 nan 0.000 0.409 29 I N 2.376 122.679 120.570 -0.446 0.000 2.436 29 I HA 0.397 4.568 4.170 0.001 0.000 0.289 29 I C -0.742 175.067 176.117 -0.513 0.000 1.010 29 I CA -0.573 60.375 61.300 -0.586 0.000 1.098 29 I CB 2.141 39.702 38.000 -0.731 0.000 1.266 29 I HN 0.557 nan 8.210 nan 0.000 0.434 30 E N 6.796 126.672 120.200 -0.540 0.000 2.191 30 E HA 0.586 4.937 4.350 0.001 0.000 0.263 30 E C -1.519 174.863 176.600 -0.363 0.000 0.881 30 E CA -0.736 55.435 56.400 -0.382 0.000 0.757 30 E CB 2.333 31.853 29.700 -0.300 0.000 1.147 30 E HN 0.394 nan 8.360 nan 0.000 0.414 31 L N 0.242 121.337 121.223 -0.212 0.000 2.376 31 L HA 0.718 5.058 4.340 0.001 0.000 0.258 31 L C -0.491 176.414 176.870 0.059 0.000 1.013 31 L CA -0.846 53.974 54.840 -0.033 0.000 0.822 31 L CB 1.840 43.964 42.059 0.109 0.000 1.388 31 L HN 0.328 nan 8.230 nan 0.000 0.413 32 S N 0.408 116.212 115.700 0.173 0.000 2.532 32 S HA 0.923 5.393 4.470 0.001 0.000 0.301 32 S C -0.926 173.923 174.600 0.415 0.000 1.083 32 S CA -0.410 57.928 58.200 0.230 0.000 1.025 32 S CB 1.377 64.684 63.200 0.177 0.000 1.056 32 S HN 1.287 nan 8.310 nan 0.000 0.494 33 Y N -0.348 120.051 120.300 0.165 0.000 2.670 33 Y HA 0.793 5.344 4.550 0.001 0.000 0.334 33 Y C -0.389 175.301 175.900 -0.351 0.000 1.185 33 Y CA -1.002 57.114 58.100 0.026 0.000 1.053 33 Y CB 1.064 39.558 38.460 0.057 0.000 1.298 33 Y HN 0.862 nan 8.280 nan 0.000 0.459 34 K N -0.062 119.973 120.400 -0.609 0.000 2.775 34 K HA 0.235 4.555 4.320 0.001 0.000 0.291 34 K C 0.221 176.647 176.600 -0.290 0.000 2.450 34 K CA 0.436 56.319 56.287 -0.673 0.000 1.301 34 K CB 0.145 31.901 32.500 -1.239 0.000 2.963 34 K HN 0.724 nan 8.250 nan 0.000 0.554 35 E N 0.652 120.633 120.200 -0.365 0.000 2.452 35 E HA 0.316 4.667 4.350 0.001 0.000 0.197 35 E C -0.382 175.973 176.600 -0.409 0.000 1.022 35 E CA 0.272 56.522 56.400 -0.251 0.000 0.890 35 E CB 1.471 31.116 29.700 -0.093 0.000 0.918 35 E HN 0.362 nan 8.360 nan 0.000 0.496 36 A N -0.030 122.574 122.820 -0.361 0.000 2.567 36 A HA 0.622 4.942 4.320 0.001 0.000 0.289 36 A C -1.440 176.212 177.584 0.114 0.000 1.177 36 A CA -0.758 51.159 52.037 -0.201 0.000 0.694 36 A CB 0.822 19.586 19.000 -0.394 0.000 1.292 36 A HN 0.014 nan 8.150 nan 0.000 0.425 37 I N 1.162 121.850 120.570 0.197 0.000 2.365 37 I HA 0.480 4.650 4.170 0.001 0.000 0.291 37 I C 1.235 177.564 176.117 0.354 0.000 1.004 37 I CA 0.887 62.374 61.300 0.313 0.000 1.311 37 I CB 1.383 39.550 38.000 0.278 0.000 1.401 37 I HN 0.804 nan 8.210 nan 0.000 0.491 38 G N 3.639 112.691 108.800 0.420 0.000 2.600 38 G HA2 0.102 4.063 3.960 0.001 0.000 0.225 38 G HA3 0.102 4.063 3.960 0.001 0.000 0.225 38 G C 0.204 175.220 174.900 0.194 0.000 1.623 38 G CA -0.018 45.223 45.100 0.235 0.000 0.903 38 G HN 0.523 nan 8.290 nan 0.000 0.574 39 S N -0.280 115.518 115.700 0.164 0.000 2.592 39 S HA 0.575 5.046 4.470 0.001 0.000 0.271 39 S C -1.275 173.464 174.600 0.232 0.000 1.326 39 S CA -0.050 58.231 58.200 0.136 0.000 1.024 39 S CB 1.093 64.317 63.200 0.039 0.000 0.921 39 S HN 0.309 nan 8.310 nan 0.000 0.527 40 F N 1.994 121.950 119.950 0.011 0.000 2.689 40 F HA 0.474 5.002 4.527 0.000 0.000 0.332 40 F C -0.582 175.172 175.800 -0.077 0.000 1.209 40 F CA -0.127 57.869 58.000 -0.007 0.000 1.028 40 F CB 1.077 40.132 39.000 0.091 0.000 1.291 40 F HN 0.642 nan 8.300 nan 0.000 0.500 41 S N 4.742 120.098 115.700 -0.573 0.000 2.550 41 S HA 0.864 5.335 4.470 0.001 0.000 0.270 41 S C -1.631 172.597 174.600 -0.620 0.000 1.145 41 S CA -0.489 57.446 58.200 -0.442 0.000 0.852 41 S CB 1.525 64.520 63.200 -0.342 0.000 1.119 41 S HN 1.473 nan 8.310 nan 0.000 0.465 42 V N 0.536 120.156 119.914 -0.490 0.000 3.007 42 V HA 0.746 4.867 4.120 0.001 0.000 0.311 42 V C -1.600 174.152 176.094 -0.571 0.000 1.120 42 V CA -1.210 60.720 62.300 -0.617 0.000 0.980 42 V CB 1.730 33.096 31.823 -0.762 0.000 1.033 42 V HN 1.025 nan 8.190 nan 0.000 0.429 43 I N 5.238 125.503 120.570 -0.509 0.000 2.328 43 I HA 0.438 4.609 4.170 0.001 0.000 0.287 43 I C -0.855 175.031 176.117 -0.385 0.000 1.012 43 I CA -0.384 60.705 61.300 -0.352 0.000 1.195 43 I CB 1.027 38.879 38.000 -0.246 0.000 1.350 43 I HN 0.657 nan 8.210 nan 0.000 0.464 44 Y N 3.608 123.798 120.300 -0.183 0.000 2.334 44 Y HA 0.261 4.811 4.550 0.001 0.000 0.325 44 Y C 0.362 176.134 175.900 -0.214 0.000 1.308 44 Y CA -0.479 57.485 58.100 -0.227 0.000 1.389 44 Y CB 0.659 38.809 38.460 -0.517 0.000 1.328 44 Y HN 0.474 nan 8.280 nan 0.000 0.532 45 D N 0.645 121.001 120.400 -0.073 0.000 2.168 45 D HA 0.401 5.041 4.640 0.001 0.000 0.246 45 D C -1.720 174.586 176.300 0.011 0.000 1.050 45 D CA -0.430 53.439 54.000 -0.219 0.000 0.857 45 D CB 0.950 41.322 40.800 -0.714 0.000 1.169 45 D HN 0.338 nan 8.370 nan 0.000 0.453 46 L N 3.960 125.212 121.223 0.049 0.000 2.401 46 L HA 0.438 4.778 4.340 0.001 0.000 0.263 46 L C -0.673 176.235 176.870 0.063 0.000 1.004 46 L CA -0.262 54.615 54.840 0.063 0.000 0.881 46 L CB -0.063 42.013 42.059 0.029 0.000 1.219 46 L HN 0.705 nan 8.230 nan 0.000 0.441 47 N N 3.852 122.594 118.700 0.069 0.000 2.727 47 N HA -0.201 4.539 4.740 0.001 0.000 0.249 47 N C 0.963 176.534 175.510 0.101 0.000 1.048 47 N CA 0.865 53.962 53.050 0.079 0.000 0.714 47 N CB -0.994 37.521 38.487 0.047 0.000 0.959 47 N HN 1.158 nan 8.380 nan 0.000 0.544 48 G N -1.628 107.255 108.800 0.139 0.000 2.234 48 G HA2 -0.255 3.705 3.960 0.001 0.000 0.235 48 G HA3 -0.255 3.705 3.960 0.001 0.000 0.235 48 G C -0.414 174.553 174.900 0.111 0.000 0.997 48 G CA 0.306 45.502 45.100 0.160 0.000 0.623 48 G HN 0.470 nan 8.290 nan 0.000 0.514 49 D N 1.421 121.869 120.400 0.081 0.000 2.248 49 D HA 0.516 5.157 4.640 0.001 0.000 0.246 49 D C -2.582 173.752 176.300 0.056 0.000 1.027 49 D CA -1.282 52.760 54.000 0.070 0.000 0.853 49 D CB 2.043 42.895 40.800 0.086 0.000 1.243 49 D HN 0.006 nan 8.370 nan 0.000 0.462 50 P HA 0.171 nan 4.420 nan 0.000 0.271 50 P C -0.864 176.493 177.300 0.095 0.000 1.218 50 P CA -0.060 63.043 63.100 0.005 0.000 0.780 50 P CB 0.377 32.057 31.700 -0.034 0.000 0.901 51 F N 1.677 121.578 119.950 -0.082 0.000 2.585 51 F HA 0.339 4.866 4.527 0.001 0.000 0.319 51 F C -0.638 175.106 175.800 -0.092 0.000 1.165 51 F CA -0.427 57.539 58.000 -0.057 0.000 0.949 51 F CB 1.260 40.251 39.000 -0.015 0.000 1.218 51 F HN 0.057 nan 8.300 nan 0.000 0.453 52 S N 3.930 119.368 115.700 -0.438 0.000 2.481 52 S HA 0.509 4.979 4.470 0.001 0.000 0.276 52 S C 0.522 175.006 174.600 -0.193 0.000 1.247 52 S CA -0.120 57.901 58.200 -0.298 0.000 1.053 52 S CB 0.651 63.661 63.200 -0.316 0.000 0.925 52 S HN 0.938 nan 8.310 nan 0.000 0.491 53 G N 3.851 112.673 108.800 0.037 0.000 2.562 53 G HA2 0.465 4.426 3.960 0.001 0.000 0.275 53 G HA3 0.465 4.426 3.960 0.001 0.000 0.275 53 G C -2.812 172.098 174.900 0.017 0.000 1.196 53 G CA -1.480 43.762 45.100 0.237 0.000 0.908 53 G HN 0.378 nan 8.290 nan 0.000 0.524 54 P HA 0.128 nan 4.420 nan 0.000 0.267 54 P C -0.345 176.615 177.300 -0.566 0.000 1.200 54 P CA -0.054 62.927 63.100 -0.199 0.000 0.772 54 P CB 0.515 32.162 31.700 -0.089 0.000 0.855 55 K N 2.369 122.459 120.400 -0.517 0.000 2.249 55 K HA 0.185 4.505 4.320 0.001 0.000 0.280 55 K C -0.177 175.956 176.600 -0.779 0.000 1.033 55 K CA -0.059 55.904 56.287 -0.540 0.000 0.946 55 K CB 0.277 32.599 32.500 -0.297 0.000 1.005 55 K HN 0.564 nan 8.250 nan 0.000 0.469 56 H N -0.043 118.856 119.070 -0.284 0.000 2.317 56 H HA 0.100 4.656 4.556 0.000 0.000 0.231 56 H C -0.063 175.188 175.328 -0.129 0.000 1.442 56 H CA -0.338 55.520 56.048 -0.317 0.000 1.336 56 H CB 0.860 30.232 29.762 -0.650 0.000 1.533 56 H HN 0.412 nan 8.280 nan 0.000 0.522 57 T N 0.646 115.155 114.554 -0.075 0.000 2.907 57 T HA 0.210 4.561 4.350 0.001 0.000 0.298 57 T C 0.407 175.100 174.700 -0.012 0.000 1.017 57 T CA -0.443 61.631 62.100 -0.044 0.000 1.118 57 T CB 0.733 69.554 68.868 -0.078 0.000 0.948 57 T HN 0.437 nan 8.240 nan 0.000 0.531 58 S N 3.077 118.766 115.700 -0.017 0.000 2.475 58 S HA 0.404 4.874 4.470 0.001 0.000 0.298 58 S C 0.963 175.511 174.600 -0.087 0.000 1.119 58 S CA -0.795 57.377 58.200 -0.046 0.000 1.085 58 S CB 1.044 64.199 63.200 -0.075 0.000 1.028 58 S HN 0.827 nan 8.310 nan 0.000 0.489 59 K N 2.610 122.958 120.400 -0.087 0.000 2.366 59 K HA 0.158 4.479 4.320 0.001 0.000 0.198 59 K C 0.230 176.755 176.600 -0.125 0.000 1.044 59 K CA 0.179 56.416 56.287 -0.083 0.000 0.973 59 K CB -0.079 32.390 32.500 -0.051 0.000 0.767 59 K HN 0.458 nan 8.250 nan 0.000 0.475 60 L N 2.665 123.748 121.223 -0.232 0.000 2.506 60 L HA -0.008 4.333 4.340 0.001 0.000 0.281 60 L C -1.831 174.896 176.870 -0.238 0.000 1.228 60 L CA -0.858 53.783 54.840 -0.330 0.000 0.850 60 L CB -0.415 41.151 42.059 -0.822 0.000 1.110 60 L HN 0.033 nan 8.230 nan 0.000 0.496 61 P HA 0.124 nan 4.420 nan 0.000 0.231 61 P C -0.859 176.588 177.300 0.246 0.000 1.811 61 P CA -0.177 62.962 63.100 0.064 0.000 1.051 61 P CB -0.049 31.689 31.700 0.063 0.000 1.951 62 Y N 0.912 121.188 120.300 -0.040 0.000 2.432 62 Y HA 0.346 4.897 4.550 0.001 0.000 0.322 62 Y C 1.314 177.123 175.900 -0.152 0.000 1.246 62 Y CA -2.046 55.996 58.100 -0.095 0.000 1.268 62 Y CB 1.125 39.546 38.460 -0.064 0.000 1.276 62 Y HN 0.075 nan 8.280 nan 0.000 0.499 63 K N 2.037 122.333 120.400 -0.174 0.000 2.322 63 K HA 0.198 4.518 4.320 0.001 0.000 0.283 63 K C -0.440 176.072 176.600 -0.147 0.000 1.042 63 K CA -0.417 55.723 56.287 -0.245 0.000 0.958 63 K CB 0.375 32.585 32.500 -0.483 0.000 0.984 63 K HN 0.490 nan 8.250 nan 0.000 0.473 64 N N 1.719 120.395 118.700 -0.040 0.000 2.509 64 N HA 0.340 5.081 4.740 0.001 0.000 0.287 64 N C -0.647 174.874 175.510 0.019 0.000 1.121 64 N CA -0.463 52.587 53.050 0.000 0.000 0.977 64 N CB 1.826 40.301 38.487 -0.020 0.000 1.167 64 N HN 0.336 nan 8.380 nan 0.000 0.476 65 V N -1.606 118.297 119.914 -0.018 0.000 3.007 65 V HA 0.599 4.720 4.120 0.001 0.000 0.311 65 V C -0.640 175.381 176.094 -0.123 0.000 1.120 65 V CA -0.968 61.296 62.300 -0.060 0.000 0.980 65 V CB 2.211 33.919 31.823 -0.191 0.000 1.033 65 V HN 0.501 nan 8.190 nan 0.000 0.429 66 K N 2.854 123.200 120.400 -0.090 0.000 2.413 66 K HA 0.723 5.043 4.320 0.001 0.000 0.257 66 K C -1.379 175.146 176.600 -0.126 0.000 0.946 66 K CA -0.628 55.580 56.287 -0.130 0.000 0.823 66 K CB 1.837 34.281 32.500 -0.093 0.000 1.109 66 K HN 0.816 nan 8.250 nan 0.000 0.427 67 I N 4.047 124.461 120.570 -0.260 0.000 2.330 67 I HA 0.180 4.350 4.170 0.001 0.000 0.286 67 I C -0.342 175.555 176.117 -0.367 0.000 1.025 67 I CA -0.453 60.594 61.300 -0.422 0.000 1.197 67 I CB 1.309 38.855 38.000 -0.756 0.000 1.358 67 I HN 0.432 nan 8.210 nan 0.000 0.467 68 E N 6.586 126.668 120.200 -0.197 0.000 2.081 68 E HA 0.378 4.729 4.350 0.001 0.000 0.276 68 E C -0.901 175.666 176.600 -0.055 0.000 0.950 68 E CA -0.890 55.444 56.400 -0.109 0.000 0.776 68 E CB 1.795 31.479 29.700 -0.027 0.000 1.094 68 E HN 0.301 nan 8.360 nan 0.000 0.402 69 L N 2.716 123.904 121.223 -0.058 0.000 2.399 69 L HA 0.196 4.536 4.340 0.001 0.000 0.266 69 L C 0.809 177.745 176.870 0.111 0.000 1.114 69 L CA -0.275 54.589 54.840 0.039 0.000 0.804 69 L CB 0.433 42.529 42.059 0.062 0.000 1.146 69 L HN 0.407 nan 8.230 nan 0.000 0.451 70 K N 3.193 123.669 120.400 0.127 0.000 2.502 70 K HA 0.137 4.457 4.320 0.001 0.000 0.244 70 K C -0.289 176.406 176.600 0.159 0.000 1.249 70 K CA -0.305 56.056 56.287 0.124 0.000 1.193 70 K CB -0.380 32.170 32.500 0.083 0.000 1.674 70 K HN 0.285 nan 8.250 nan 0.000 0.302 71 F N 4.178 124.167 119.950 0.064 0.000 2.572 71 F HA 0.026 4.554 4.527 0.001 0.000 0.370 71 F C -1.113 174.734 175.800 0.080 0.000 1.103 71 F CA -1.346 56.707 58.000 0.089 0.000 1.286 71 F CB 0.770 39.815 39.000 0.075 0.000 1.105 71 F HN 0.309 nan 8.300 nan 0.000 0.583 72 P HA 0.117 nan 4.420 nan 0.000 0.272 72 P C 0.050 177.235 177.300 -0.191 0.000 1.408 72 P CA 0.170 62.735 63.100 -0.892 0.000 0.996 72 P CB 0.338 31.230 31.700 -1.347 0.000 1.481 73 D N 0.654 121.014 120.400 -0.068 0.000 2.224 73 D HA -0.059 4.581 4.640 0.001 0.000 0.205 73 D C 0.584 176.907 176.300 0.039 0.000 0.965 73 D CA 1.039 55.050 54.000 0.018 0.000 0.852 73 D CB 0.731 41.530 40.800 -0.001 0.000 0.947 73 D HN 0.422 nan 8.370 nan 0.000 0.494 74 E N -0.064 120.164 120.200 0.048 0.000 2.199 74 E HA 0.393 4.744 4.350 0.001 0.000 0.269 74 E C -1.237 175.434 176.600 0.119 0.000 0.899 74 E CA -0.594 55.783 56.400 -0.038 0.000 0.772 74 E CB 1.121 30.830 29.700 0.015 0.000 1.155 74 E HN -0.129 nan 8.360 nan 0.000 0.408 75 F N 1.329 121.348 119.950 0.115 0.000 2.686 75 F HA 0.438 4.965 4.527 0.001 0.000 0.311 75 F C -1.592 174.297 175.800 0.148 0.000 1.128 75 F CA -1.546 56.539 58.000 0.142 0.000 0.946 75 F CB 0.295 39.377 39.000 0.138 0.000 1.336 75 F HN 0.166 nan 8.300 nan 0.000 0.457 76 L N 1.989 123.453 121.223 0.402 0.000 2.499 76 L HA 0.135 4.475 4.340 0.001 0.000 0.273 76 L C 1.263 178.356 176.870 0.372 0.000 1.195 76 L CA 0.689 55.732 54.840 0.339 0.000 0.882 76 L CB 0.147 42.425 42.059 0.365 0.000 1.133 76 L HN 1.026 nan 8.230 nan 0.000 0.483 77 E N 1.322 121.670 120.200 0.246 0.000 2.447 77 E HA 0.109 4.459 4.350 0.001 0.000 0.204 77 E C -0.202 176.500 176.600 0.171 0.000 0.977 77 E CA 0.369 56.895 56.400 0.210 0.000 0.950 77 E CB 0.681 30.444 29.700 0.105 0.000 0.975 77 E HN 0.640 nan 8.360 nan 0.000 0.496 78 S N -0.772 115.035 115.700 0.178 0.000 2.558 78 S HA 0.451 4.922 4.470 0.001 0.000 0.277 78 S C -1.301 173.375 174.600 0.127 0.000 1.143 78 S CA -0.896 57.374 58.200 0.117 0.000 0.865 78 S CB 1.823 65.053 63.200 0.051 0.000 1.102 78 S HN -0.052 nan 8.310 nan 0.000 0.454 79 V N 2.602 122.536 119.914 0.034 0.000 2.588 79 V HA 0.928 5.048 4.120 0.001 0.000 0.304 79 V C -0.182 175.716 176.094 -0.328 0.000 1.042 79 V CA -0.046 62.219 62.300 -0.057 0.000 0.877 79 V CB 1.545 33.456 31.823 0.147 0.000 0.996 79 V HN 1.351 nan 8.190 nan 0.000 0.425 80 S N 2.429 117.792 115.700 -0.563 0.000 2.607 80 S HA 1.029 5.500 4.470 0.001 0.000 0.273 80 S C -0.384 173.492 174.600 -1.205 0.000 1.148 80 S CA -0.086 57.511 58.200 -1.006 0.000 0.833 80 S CB 2.373 65.197 63.200 -0.627 0.000 1.130 80 S HN 1.639 nan 8.310 nan 0.000 0.470 81 G N -0.167 107.570 108.800 -1.772 0.000 2.341 81 G HA2 0.526 4.486 3.960 0.001 0.000 0.299 81 G HA3 0.526 4.486 3.960 0.001 0.000 0.299 81 G C -2.626 171.840 174.900 -0.722 0.000 1.274 81 G CA -0.650 43.870 45.100 -0.967 0.000 0.853 81 G HN 0.664 nan 8.290 nan 0.000 0.493 82 Y N 0.054 120.313 120.300 -0.067 0.000 2.477 82 Y HA 0.687 5.238 4.550 0.001 0.000 0.347 82 Y C 0.422 176.447 175.900 0.208 0.000 0.981 82 Y CA -0.316 57.852 58.100 0.115 0.000 1.033 82 Y CB 2.778 41.277 38.460 0.065 0.000 1.245 82 Y HN 0.740 nan 8.280 nan 0.000 0.455 83 T N -0.285 114.470 114.554 0.335 0.000 2.876 83 T HA 0.957 5.307 4.350 0.001 0.000 0.289 83 T C -0.276 174.547 174.700 0.205 0.000 1.014 83 T CA -0.604 61.641 62.100 0.241 0.000 0.986 83 T CB 1.834 70.825 68.868 0.205 0.000 1.021 83 T HN 1.107 nan 8.240 nan 0.000 0.458 84 G N 1.986 110.886 108.800 0.167 0.000 2.368 84 G HA2 0.585 4.546 3.960 0.001 0.000 0.293 84 G HA3 0.585 4.546 3.960 0.001 0.000 0.293 84 G C -3.522 171.472 174.900 0.156 0.000 1.467 84 G CA -1.054 44.138 45.100 0.153 0.000 0.804 84 G HN 0.680 nan 8.290 nan 0.000 0.535 85 P HA 0.535 nan 4.420 nan 0.000 0.273 85 P C -1.120 176.349 177.300 0.282 0.000 1.250 85 P CA -0.211 62.996 63.100 0.179 0.000 0.793 85 P CB 0.507 32.284 31.700 0.130 0.000 1.011 86 F N 1.058 121.052 119.950 0.073 0.000 2.831 86 F HA 0.492 5.020 4.527 0.002 0.000 0.346 86 F C 0.269 176.109 175.800 0.066 0.000 1.224 86 F CA 0.082 58.127 58.000 0.076 0.000 1.048 86 F CB 0.582 39.641 39.000 0.098 0.000 1.339 86 F HN 0.348 nan 8.300 nan 0.000 0.514 87 S N 2.516 118.086 115.700 -0.217 0.000 7.321 87 S HA -0.014 4.456 4.470 0.001 0.000 0.042 87 S C 1.172 175.567 174.600 -0.342 0.000 1.498 87 S CA 0.344 58.449 58.200 -0.158 0.000 1.011 87 S CB -1.361 61.778 63.200 -0.101 0.000 1.006 87 S HN 0.892 nan 8.310 nan 0.000 0.538 88 A N 2.008 124.375 122.820 -0.755 0.000 2.186 88 A HA 0.231 4.551 4.320 0.001 0.000 0.219 88 A C 0.795 178.139 177.584 -0.401 0.000 1.159 88 A CA 0.968 52.618 52.037 -0.645 0.000 0.680 88 A CB -0.651 17.805 19.000 -0.908 0.000 0.787 88 A HN 0.448 nan 8.150 nan 0.000 0.467 89 L N -2.849 118.170 121.223 -0.340 0.000 2.431 89 L HA 0.488 4.828 4.340 0.001 0.000 0.260 89 L C 1.726 178.559 176.870 -0.061 0.000 1.098 89 L CA -0.212 54.568 54.840 -0.100 0.000 0.800 89 L CB 1.076 43.152 42.059 0.029 0.000 1.210 89 L HN 0.148 nan 8.230 nan 0.000 0.465 90 A N -0.521 122.289 122.820 -0.017 0.000 1.903 90 A HA 0.018 4.339 4.320 0.001 0.000 0.213 90 A C 1.086 178.675 177.584 0.009 0.000 1.185 90 A CA 1.265 53.297 52.037 -0.009 0.000 0.628 90 A CB -0.326 18.674 19.000 -0.001 0.000 0.830 90 A HN 0.909 nan 8.150 nan 0.000 0.446 91 T N -1.466 113.104 114.554 0.025 0.000 4.886 91 T HA -0.120 4.230 4.350 0.001 0.000 0.295 91 T C -1.015 173.713 174.700 0.046 0.000 1.495 91 T CA 0.892 63.015 62.100 0.038 0.000 2.670 91 T CB -2.366 66.530 68.868 0.046 0.000 1.686 91 T HN 0.632 nan 8.240 nan 0.000 0.981 92 P HA 0.111 nan 4.420 nan 0.000 0.257 92 P C 0.793 178.131 177.300 0.064 0.000 1.241 92 P CA 0.486 63.617 63.100 0.051 0.000 0.816 92 P CB -0.148 31.575 31.700 0.037 0.000 1.150 93 T N -0.905 113.687 114.554 0.062 0.000 2.926 93 T HA 0.280 4.631 4.350 0.001 0.000 0.307 93 T C -2.509 172.242 174.700 0.084 0.000 1.059 93 T CA -1.457 60.680 62.100 0.061 0.000 1.122 93 T CB -0.170 68.727 68.868 0.048 0.000 0.972 93 T HN -0.094 nan 8.240 nan 0.000 0.545 94 P HA 0.396 nan 4.420 nan 0.000 0.269 94 P C -0.842 176.517 177.300 0.098 0.000 1.209 94 P CA -0.476 62.681 63.100 0.096 0.000 0.776 94 P CB 0.565 32.313 31.700 0.079 0.000 0.876 95 V N 2.011 121.997 119.914 0.120 0.000 3.130 95 V HA 0.281 4.401 4.120 0.001 0.000 0.310 95 V C -0.406 175.758 176.094 0.116 0.000 1.158 95 V CA -1.022 61.348 62.300 0.117 0.000 1.029 95 V CB 2.590 34.504 31.823 0.153 0.000 1.057 95 V HN 0.374 nan 8.190 nan 0.000 0.436 96 V N 4.368 124.351 119.914 0.114 0.000 2.415 96 V HA 0.313 4.433 4.120 0.001 0.000 0.267 96 V C 1.167 177.335 176.094 0.124 0.000 1.042 96 V CA 0.175 62.564 62.300 0.149 0.000 1.000 96 V CB 0.621 32.544 31.823 0.166 0.000 1.015 96 V HN 0.848 nan 8.190 nan 0.000 0.478 97 R N 4.065 124.639 120.500 0.124 0.000 2.140 97 R HA 0.263 4.603 4.340 0.001 0.000 0.213 97 R C 0.806 177.145 176.300 0.064 0.000 1.059 97 R CA 0.826 56.947 56.100 0.035 0.000 1.000 97 R CB 0.076 30.394 30.300 0.030 0.000 0.910 97 R HN 0.705 nan 8.270 nan 0.000 0.455 98 S N -0.385 115.401 115.700 0.142 0.000 2.556 98 S HA 0.625 5.096 4.470 0.001 0.000 0.271 98 S C -1.957 172.692 174.600 0.083 0.000 1.135 98 S CA -0.653 57.613 58.200 0.110 0.000 0.858 98 S CB 1.101 64.360 63.200 0.097 0.000 1.114 98 S HN -0.039 nan 8.310 nan 0.000 0.468 99 L N 2.259 123.490 121.223 0.013 0.000 2.445 99 L HA 0.732 5.073 4.340 0.001 0.000 0.262 99 L C -0.761 175.952 176.870 -0.261 0.000 0.974 99 L CA 0.068 54.825 54.840 -0.139 0.000 0.822 99 L CB 2.099 44.158 42.059 0.000 0.000 1.339 99 L HN 0.818 nan 8.230 nan 0.000 0.409 100 T N 3.284 117.553 114.554 -0.475 0.000 2.921 100 T HA 0.671 5.022 4.350 0.001 0.000 0.297 100 T C -1.186 173.244 174.700 -0.449 0.000 1.013 100 T CA -0.239 61.645 62.100 -0.359 0.000 0.990 100 T CB 0.897 69.631 68.868 -0.224 0.000 1.023 100 T HN 0.117 nan 8.240 nan 0.000 0.447 101 F N 2.117 122.143 119.950 0.126 0.000 2.507 101 F HA 0.592 5.119 4.527 0.001 0.000 0.325 101 F C 0.518 176.449 175.800 0.219 0.000 1.116 101 F CA -0.969 57.147 58.000 0.193 0.000 0.930 101 F CB 1.757 40.904 39.000 0.245 0.000 1.146 101 F HN 0.149 nan 8.300 nan 0.000 0.447 102 K N 1.518 122.114 120.400 0.328 0.000 2.259 102 K HA 0.634 4.954 4.320 0.001 0.000 0.252 102 K C -0.603 176.129 176.600 0.220 0.000 0.936 102 K CA -0.823 55.598 56.287 0.222 0.000 0.810 102 K CB 2.417 34.980 32.500 0.105 0.000 1.143 102 K HN 0.538 nan 8.250 nan 0.000 0.427 103 T N 0.666 115.322 114.554 0.169 0.000 2.943 103 T HA 0.078 4.428 4.350 0.001 0.000 0.284 103 T C 1.206 175.876 174.700 -0.051 0.000 1.015 103 T CA -0.687 61.464 62.100 0.084 0.000 1.042 103 T CB 0.791 69.748 68.868 0.148 0.000 1.055 103 T HN 0.774 nan 8.240 nan 0.000 0.500 104 N N 0.858 119.412 118.700 -0.242 0.000 2.459 104 N HA -0.045 4.695 4.740 0.001 0.000 0.181 104 N C 1.156 176.552 175.510 -0.190 0.000 1.046 104 N CA 0.462 53.328 53.050 -0.306 0.000 0.904 104 N CB 0.175 38.207 38.487 -0.759 0.000 0.964 104 N HN 0.157 nan 8.380 nan 0.000 0.444 105 K N -0.112 120.200 120.400 -0.147 0.000 2.458 105 K HA 0.129 4.449 4.320 0.001 0.000 0.194 105 K C 1.012 177.583 176.600 -0.048 0.000 1.024 105 K CA 0.554 56.792 56.287 -0.081 0.000 1.108 105 K CB 0.275 32.742 32.500 -0.054 0.000 0.846 105 K HN 0.473 nan 8.250 nan 0.000 0.518 106 G N 1.876 110.650 108.800 -0.042 0.000 2.176 106 G HA2 -0.305 3.656 3.960 0.001 0.000 0.253 106 G HA3 -0.305 3.656 3.960 0.001 0.000 0.253 106 G C -0.051 174.821 174.900 -0.047 0.000 0.979 106 G CA -0.058 45.020 45.100 -0.036 0.000 0.641 106 G HN 0.323 nan 8.290 nan 0.000 0.530 107 R N 0.444 120.919 120.500 -0.041 0.000 2.441 107 R HA 0.585 4.925 4.340 0.001 0.000 0.284 107 R C -0.344 175.883 176.300 -0.122 0.000 1.070 107 R CA 0.179 56.202 56.100 -0.130 0.000 1.047 107 R CB 0.938 31.148 30.300 -0.149 0.000 1.016 107 R HN 0.133 nan 8.270 nan 0.000 0.477 108 T N 2.935 117.334 114.554 -0.258 0.000 2.824 108 T HA 0.391 4.741 4.350 0.001 0.000 0.282 108 T C -0.930 173.573 174.700 -0.329 0.000 0.993 108 T CA -0.504 61.508 62.100 -0.147 0.000 0.967 108 T CB 0.596 69.399 68.868 -0.109 0.000 0.960 108 T HN 0.247 nan 8.240 nan 0.000 0.441 109 F N 2.928 122.914 119.950 0.059 0.000 2.308 109 F HA 0.535 5.063 4.527 0.001 0.000 0.370 109 F C 1.401 177.035 175.800 -0.276 0.000 1.100 109 F CA -0.070 57.973 58.000 0.071 0.000 1.108 109 F CB 0.479 39.665 39.000 0.310 0.000 1.293 109 F HN 0.960 nan 8.300 nan 0.000 0.478 110 G N 4.113 112.691 108.800 -0.369 0.000 2.582 110 G HA2 -0.108 3.852 3.960 0.001 0.000 0.288 110 G HA3 -0.108 3.852 3.960 0.001 0.000 0.288 110 G C -3.034 171.570 174.900 -0.492 0.000 1.247 110 G CA -0.282 44.382 45.100 -0.727 0.000 0.972 110 G HN 0.636 nan 8.290 nan 0.000 0.557 111 P HA 0.312 nan 4.420 nan 0.000 0.375 111 P C -2.199 174.791 177.300 -0.515 0.000 1.968 111 P CA -0.681 62.178 63.100 -0.402 0.000 1.497 111 P CB 0.275 31.839 31.700 -0.227 0.000 2.192 112 Y N 2.259 122.411 120.300 -0.247 0.000 2.331 112 Y HA 0.725 5.276 4.550 0.001 0.000 0.338 112 Y C 1.467 177.218 175.900 -0.248 0.000 0.992 112 Y CA 0.860 58.622 58.100 -0.564 0.000 1.121 112 Y CB 1.610 39.661 38.460 -0.682 0.000 1.184 112 Y HN 0.912 nan 8.280 nan 0.000 0.469 113 G N 2.484 111.319 108.800 0.058 0.000 2.610 113 G HA2 -0.165 3.795 3.960 0.001 0.000 0.304 113 G HA3 -0.165 3.795 3.960 0.001 0.000 0.304 113 G C -1.555 173.342 174.900 -0.005 0.000 1.309 113 G CA -1.199 43.964 45.100 0.105 0.000 0.906 113 G HN 0.474 nan 8.290 nan 0.000 0.521 114 D N 0.651 121.017 120.400 -0.057 0.000 2.317 114 D HA 0.443 5.083 4.640 0.001 0.000 0.252 114 D C 0.655 176.847 176.300 -0.181 0.000 1.174 114 D CA 0.053 53.990 54.000 -0.105 0.000 0.866 114 D CB 1.415 42.157 40.800 -0.096 0.000 1.127 114 D HN 0.522 nan 8.370 nan 0.000 0.467 115 E N 2.186 122.200 120.200 -0.311 0.000 2.346 115 E HA 0.028 4.379 4.350 0.001 0.000 0.317 115 E C -0.566 175.504 176.600 -0.884 0.000 1.404 115 E CA -0.041 55.918 56.400 -0.735 0.000 1.534 115 E CB 0.061 29.401 29.700 -0.600 0.000 1.309 115 E HN 0.355 nan 8.360 nan 0.000 0.499 116 E N 1.158 121.061 120.200 -0.494 0.000 2.234 116 E HA 0.553 4.903 4.350 0.001 0.000 0.266 116 E C -0.064 176.585 176.600 0.083 0.000 0.877 116 E CA -0.190 56.092 56.400 -0.197 0.000 0.758 116 E CB 1.234 30.886 29.700 -0.081 0.000 1.170 116 E HN 0.432 nan 8.360 nan 0.000 0.415 117 G N 1.906 110.820 108.800 0.190 0.000 2.341 117 G HA2 -0.173 3.787 3.960 0.001 0.000 0.196 117 G HA3 -0.173 3.787 3.960 0.001 0.000 0.196 117 G C -0.568 174.540 174.900 0.346 0.000 1.231 117 G CA -0.329 44.928 45.100 0.261 0.000 1.155 117 G HN 0.600 nan 8.290 nan 0.000 0.529 118 T N -0.258 114.456 114.554 0.267 0.000 2.771 118 T HA 0.546 4.896 4.350 0.001 0.000 0.291 118 T C -0.213 174.552 174.700 0.107 0.000 0.954 118 T CA -0.109 62.107 62.100 0.193 0.000 1.045 118 T CB 0.545 69.501 68.868 0.147 0.000 0.917 118 T HN 1.073 nan 8.240 nan 0.000 0.484 119 Y N 6.378 126.537 120.300 -0.234 0.000 2.346 119 Y HA 0.494 5.045 4.550 0.001 0.000 0.330 119 Y C -0.601 175.133 175.900 -0.276 0.000 1.178 119 Y CA -1.186 56.551 58.100 -0.606 0.000 1.331 119 Y CB 0.330 38.408 38.460 -0.636 0.000 1.253 119 Y HN 0.664 nan 8.280 nan 0.000 0.529 120 F N 3.986 123.292 119.950 -1.074 0.000 2.578 120 F HA 0.606 5.133 4.527 0.001 0.000 0.311 120 F C -1.735 173.249 175.800 -1.360 0.000 1.094 120 F CA -1.222 56.153 58.000 -1.042 0.000 0.923 120 F CB 1.537 39.893 39.000 -1.073 0.000 1.230 120 F HN 0.437 nan 8.300 nan 0.000 0.450 121 N N 3.647 121.812 118.700 -0.891 0.000 2.478 121 N HA 0.364 5.105 4.740 0.001 0.000 0.291 121 N C -2.394 172.893 175.510 -0.372 0.000 1.090 121 N CA -0.543 52.072 53.050 -0.725 0.000 0.911 121 N CB 1.881 40.011 38.487 -0.595 0.000 1.546 121 N HN 0.949 nan 8.380 nan 0.000 0.500 122 L N 4.867 125.909 121.223 -0.302 0.000 2.356 122 L HA 0.600 4.941 4.340 0.001 0.000 0.264 122 L C -2.593 174.262 176.870 -0.026 0.000 1.029 122 L CA -1.594 53.181 54.840 -0.108 0.000 0.897 122 L CB 1.305 43.326 42.059 -0.063 0.000 1.256 122 L HN 0.496 nan 8.230 nan 0.000 0.444 123 P HA 0.364 nan 4.420 nan 0.000 0.286 123 P C -0.676 176.661 177.300 0.063 0.000 1.269 123 P CA -0.159 62.959 63.100 0.029 0.000 0.787 123 P CB 1.262 32.974 31.700 0.020 0.000 0.920 124 I N 2.626 123.250 120.570 0.090 0.000 2.355 124 I HA 0.237 4.408 4.170 0.001 0.000 0.288 124 I C 1.351 177.533 176.117 0.109 0.000 0.999 124 I CA -0.215 61.149 61.300 0.106 0.000 1.163 124 I CB 1.775 39.858 38.000 0.138 0.000 1.316 124 I HN 0.391 nan 8.210 nan 0.000 0.454 125 E N 3.637 123.889 120.200 0.086 0.000 2.140 125 E HA 0.001 4.352 4.350 0.001 0.000 0.191 125 E C 0.097 176.749 176.600 0.087 0.000 0.973 125 E CA 0.559 57.007 56.400 0.081 0.000 0.829 125 E CB 0.446 30.180 29.700 0.058 0.000 0.781 125 E HN 0.561 nan 8.360 nan 0.000 0.466 126 N N -0.942 117.801 118.700 0.071 0.000 2.455 126 N HA 0.414 5.155 4.740 0.001 0.000 0.285 126 N C -1.111 174.417 175.510 0.030 0.000 1.080 126 N CA 0.479 53.560 53.050 0.051 0.000 0.932 126 N CB 1.974 40.481 38.487 0.035 0.000 1.610 126 N HN 0.190 nan 8.380 nan 0.000 0.493 127 G N 0.685 109.483 108.800 -0.004 0.000 2.347 127 G HA2 0.265 4.226 3.960 0.001 0.000 0.477 127 G HA3 0.265 4.226 3.960 0.001 0.000 0.477 127 G C -2.548 172.319 174.900 -0.055 0.000 1.349 127 G CA -0.921 44.166 45.100 -0.022 0.000 1.000 127 G HN 0.468 nan 8.290 nan 0.000 0.605 128 L N 0.047 121.241 121.223 -0.048 0.000 2.431 128 L HA 0.650 4.990 4.340 0.001 0.000 0.266 128 L C 0.458 177.347 176.870 0.032 0.000 0.978 128 L CA -0.930 53.883 54.840 -0.044 0.000 0.822 128 L CB 1.758 43.753 42.059 -0.106 0.000 1.310 128 L HN 0.674 nan 8.230 nan 0.000 0.409 129 I N 2.646 123.263 120.570 0.079 0.000 2.496 129 I HA 0.132 4.303 4.170 0.001 0.000 0.285 129 I C 0.751 176.916 176.117 0.080 0.000 1.080 129 I CA 0.175 61.503 61.300 0.046 0.000 1.404 129 I CB 1.273 39.285 38.000 0.022 0.000 1.403 129 I HN 0.301 nan 8.210 nan 0.000 0.539 130 V N 5.363 125.322 119.914 0.075 0.000 3.398 130 V HA 0.473 4.594 4.120 0.001 0.000 0.298 130 V C 0.338 176.548 176.094 0.194 0.000 1.496 130 V CA 0.451 62.833 62.300 0.135 0.000 1.044 130 V CB 0.652 32.512 31.823 0.061 0.000 0.880 130 V HN 0.952 nan 8.190 nan 0.000 0.443 131 G N -0.646 108.275 108.800 0.202 0.000 2.411 131 G HA2 0.455 4.415 3.960 0.001 0.000 0.295 131 G HA3 0.455 4.415 3.960 0.001 0.000 0.295 131 G C -1.805 173.238 174.900 0.239 0.000 1.542 131 G CA -0.509 44.811 45.100 0.367 0.000 0.814 131 G HN -0.076 nan 8.290 nan 0.000 0.557 132 F N 0.349 120.696 119.950 0.662 0.000 2.556 132 F HA 0.826 5.354 4.527 0.001 0.000 0.327 132 F C 0.452 176.466 175.800 0.356 0.000 1.059 132 F CA -0.711 57.588 58.000 0.498 0.000 0.953 132 F CB 2.890 42.337 39.000 0.745 0.000 1.227 132 F HN 0.467 nan 8.300 nan 0.000 0.478 133 K N 0.750 121.206 120.400 0.094 0.000 2.477 133 K HA 0.836 5.156 4.320 0.001 0.000 0.255 133 K C -0.846 175.167 176.600 -0.978 0.000 0.952 133 K CA -0.615 55.424 56.287 -0.413 0.000 0.826 133 K CB 2.504 34.761 32.500 -0.404 0.000 1.331 133 K HN 0.873 nan 8.250 nan 0.000 0.437 134 G N 1.658 109.462 108.800 -1.660 0.000 2.325 134 G HA2 0.333 4.293 3.960 0.001 0.000 0.295 134 G HA3 0.333 4.293 3.960 0.001 0.000 0.295 134 G C -1.847 172.237 174.900 -1.361 0.000 1.274 134 G CA -0.907 43.343 45.100 -1.416 0.000 0.857 134 G HN 0.494 nan 8.290 nan 0.000 0.499 135 R N -0.477 119.660 120.500 -0.605 0.000 2.574 135 R HA 0.701 5.041 4.340 0.001 0.000 0.288 135 R C -1.454 174.963 176.300 0.194 0.000 1.004 135 R CA -0.677 55.306 56.100 -0.196 0.000 0.895 135 R CB 2.426 32.648 30.300 -0.130 0.000 1.191 135 R HN 0.474 nan 8.270 nan 0.000 0.444 136 T N 0.900 115.677 114.554 0.372 0.000 2.881 136 T HA 0.492 4.842 4.350 0.001 0.000 0.290 136 T C 0.061 174.888 174.700 0.210 0.000 1.000 136 T CA -0.568 61.733 62.100 0.334 0.000 0.978 136 T CB 2.047 71.153 68.868 0.397 0.000 0.997 136 T HN 0.775 nan 8.240 nan 0.000 0.443 137 G N 1.194 110.085 108.800 0.152 0.000 2.851 137 G HA2 0.242 4.202 3.960 0.001 0.000 0.208 137 G HA3 0.242 4.202 3.960 0.001 0.000 0.208 137 G C 0.292 175.246 174.900 0.091 0.000 1.894 137 G CA -0.058 45.108 45.100 0.110 0.000 0.732 137 G HN 0.551 nan 8.290 nan 0.000 0.802 138 D N 0.133 120.580 120.400 0.079 0.000 2.271 138 D HA 0.166 4.807 4.640 0.001 0.000 0.206 138 D C 1.301 177.630 176.300 0.048 0.000 0.967 138 D CA 0.416 54.446 54.000 0.049 0.000 0.867 138 D CB 0.309 41.136 40.800 0.045 0.000 0.960 138 D HN 0.358 nan 8.370 nan 0.000 0.509 139 L N -2.703 118.580 121.223 0.101 0.000 2.170 139 L HA 0.556 4.896 4.340 0.001 0.000 0.247 139 L C -0.755 176.214 176.870 0.164 0.000 1.078 139 L CA -1.306 53.611 54.840 0.129 0.000 0.936 139 L CB 0.881 43.041 42.059 0.167 0.000 1.528 139 L HN -0.315 nan 8.230 nan 0.000 0.455 140 L N 1.309 122.642 121.223 0.184 0.000 2.295 140 L HA 0.285 4.625 4.340 0.001 0.000 0.288 140 L C 0.101 177.051 176.870 0.133 0.000 1.079 140 L CA 0.657 55.608 54.840 0.186 0.000 0.830 140 L CB -0.009 42.159 42.059 0.182 0.000 1.200 140 L HN 0.651 nan 8.230 nan 0.000 0.438 141 D N 3.179 123.647 120.400 0.112 0.000 2.137 141 D HA 0.203 4.843 4.640 0.001 0.000 0.202 141 D C 0.234 176.543 176.300 0.015 0.000 0.970 141 D CA 1.510 55.551 54.000 0.068 0.000 0.837 141 D CB 0.252 41.083 40.800 0.052 0.000 0.981 141 D HN 0.644 nan 8.370 nan 0.000 0.475 142 A N -0.564 122.231 122.820 -0.041 0.000 2.587 142 A HA 0.658 4.978 4.320 0.001 0.000 0.293 142 A C -1.785 175.689 177.584 -0.184 0.000 1.087 142 A CA -0.495 51.472 52.037 -0.116 0.000 0.692 142 A CB 1.438 20.337 19.000 -0.168 0.000 1.291 142 A HN 0.038 nan 8.150 nan 0.000 0.407 143 I N 0.042 120.507 120.570 -0.176 0.000 2.686 143 I HA 0.792 4.962 4.170 0.001 0.000 0.295 143 I C 0.148 176.217 176.117 -0.081 0.000 1.114 143 I CA 0.075 61.282 61.300 -0.156 0.000 1.038 143 I CB 2.190 40.145 38.000 -0.075 0.000 1.238 143 I HN 1.099 nan 8.210 nan 0.000 0.420 144 G N 6.124 114.873 108.800 -0.086 0.000 2.694 144 G HA2 0.764 4.724 3.960 0.001 0.000 0.290 144 G HA3 0.764 4.724 3.960 0.001 0.000 0.290 144 G C -1.908 172.979 174.900 -0.021 0.000 1.386 144 G CA -0.510 44.521 45.100 -0.115 0.000 0.872 144 G HN 0.495 nan 8.290 nan 0.000 0.475 145 I N -0.035 120.474 120.570 -0.101 0.000 2.730 145 I HA 0.423 4.593 4.170 0.001 0.000 0.298 145 I C -0.828 175.140 176.117 -0.248 0.000 1.089 145 I CA -0.788 60.415 61.300 -0.160 0.000 1.041 145 I CB 2.524 40.529 38.000 0.008 0.000 1.235 145 I HN 0.374 nan 8.210 nan 0.000 0.423 146 H N 6.253 125.275 119.070 -0.081 0.000 2.457 146 H HA 0.670 5.226 4.556 0.001 0.000 0.335 146 H C -0.887 174.411 175.328 -0.051 0.000 1.115 146 H CA -0.398 55.615 56.048 -0.058 0.000 1.219 146 H CB 1.772 31.503 29.762 -0.052 0.000 1.471 146 H HN 0.383 nan 8.280 nan 0.000 0.491 147 M N 1.166 120.822 119.600 0.093 0.000 2.572 147 M HA 0.464 4.944 4.480 0.001 0.000 0.299 147 M C -0.371 175.941 176.300 0.021 0.000 1.205 147 M CA -0.553 54.774 55.300 0.046 0.000 0.876 147 M CB 2.514 35.139 32.600 0.041 0.000 1.728 147 M HN 0.400 nan 8.290 nan 0.000 0.458 148 S N 0.788 116.491 115.700 0.005 0.000 2.656 148 S HA 0.693 5.164 4.470 0.001 0.000 0.273 148 S C -1.435 173.151 174.600 -0.023 0.000 1.168 148 S CA -0.783 57.409 58.200 -0.013 0.000 0.817 148 S CB 1.795 64.982 63.200 -0.023 0.000 1.146 148 S HN 0.421 nan 8.310 nan 0.000 0.475 149 L N 0.000 121.206 121.223 -0.029 0.000 2.949 149 L HA 0.000 4.340 4.340 0.001 0.000 0.249 149 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 149 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502