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 1j4u_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQTITVGSWG GPGGNGWDEG 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 0.000 174.535 174.600 -0.109 0.000 1.055 2 S CA 0.000 58.146 58.200 -0.091 0.000 1.107 2 S CB 0.000 63.144 63.200 -0.094 0.000 0.593 3 Q N 1.376 121.120 119.800 -0.093 0.000 2.249 3 Q HA 0.807 5.147 4.340 -0.000 0.000 0.226 3 Q C -0.467 175.470 176.000 -0.104 0.000 0.983 3 Q CA -0.753 54.990 55.803 -0.100 0.000 0.930 3 Q CB 1.404 30.101 28.738 -0.068 0.000 1.193 3 Q HN 0.564 nan 8.270 nan 0.000 0.508 4 T N 0.226 114.716 114.554 -0.106 0.000 2.952 4 T HA 0.362 4.712 4.350 -0.000 0.000 0.305 4 T C -0.445 174.252 174.700 -0.005 0.000 1.064 4 T CA -0.794 61.261 62.100 -0.075 0.000 1.008 4 T CB 0.778 69.565 68.868 -0.134 0.000 1.078 4 T HN 0.597 nan 8.240 nan 0.000 0.459 5 I N 4.627 125.202 120.570 0.007 0.000 2.943 5 I HA 0.002 4.172 4.170 -0.000 0.000 0.296 5 I C 0.595 176.750 176.117 0.063 0.000 1.220 5 I CA 0.878 62.191 61.300 0.020 0.000 1.409 5 I CB 0.350 38.357 38.000 0.012 0.000 1.374 5 I HN 0.601 nan 8.210 nan 0.000 0.545 6 T N 6.481 121.066 114.554 0.051 0.000 2.797 6 T HA 0.491 4.841 4.350 -0.000 0.000 0.279 6 T C -0.262 174.387 174.700 -0.085 0.000 0.991 6 T CA -0.416 61.703 62.100 0.032 0.000 0.979 6 T CB 2.051 70.960 68.868 0.069 0.000 0.943 6 T HN 0.237 nan 8.240 nan 0.000 0.444 7 V N 2.668 122.496 119.914 -0.143 0.000 2.823 7 V HA 0.818 4.938 4.120 -0.000 0.000 0.312 7 V C 0.774 176.595 176.094 -0.454 0.000 1.072 7 V CA 0.824 63.009 62.300 -0.191 0.000 0.937 7 V CB 1.462 33.264 31.823 -0.035 0.000 1.013 7 V HN 1.214 nan 8.190 nan 0.000 0.430 8 G N 3.750 112.133 108.800 -0.696 0.000 2.514 8 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.265 8 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.265 8 G C 0.157 174.407 174.900 -1.082 0.000 1.150 8 G CA 0.217 44.439 45.100 -1.462 0.000 0.959 8 G HN 1.961 nan 8.290 nan 0.000 0.556 9 S N -1.267 113.728 115.700 -1.173 0.000 3.779 9 S HA -0.018 4.452 4.470 -0.000 0.000 0.723 9 S C -0.451 173.731 174.600 -0.696 0.000 0.503 9 S CA 0.443 58.247 58.200 -0.659 0.000 1.267 9 S CB -1.355 61.557 63.200 -0.480 0.000 0.661 9 S HN 0.983 nan 8.310 nan 0.000 0.918 10 W N 1.665 122.706 121.300 -0.432 0.000 2.365 10 W HA 0.590 5.250 4.660 -0.000 0.000 0.316 10 W C 0.919 177.209 176.519 -0.383 0.000 1.164 10 W CA 0.827 57.858 57.345 -0.523 0.000 1.204 10 W CB 1.261 30.037 29.460 -1.141 0.000 1.213 10 W HN 1.097 nan 8.180 nan 0.000 0.539 11 G N 1.004 109.769 108.800 -0.058 0.000 2.331 11 G HA2 0.232 4.192 3.960 -0.000 0.000 0.479 11 G HA3 0.232 4.192 3.960 -0.000 0.000 0.479 11 G C -0.651 174.228 174.900 -0.034 0.000 1.262 11 G CA -0.557 44.525 45.100 -0.030 0.000 1.029 11 G HN 0.741 nan 8.290 nan 0.000 0.487 12 G N -0.978 107.812 108.800 -0.016 0.000 2.552 12 G HA2 0.769 4.728 3.960 -0.000 0.000 0.318 12 G HA3 0.769 4.728 3.960 -0.000 0.000 0.318 12 G C -1.284 173.593 174.900 -0.039 0.000 1.240 12 G CA -0.309 44.782 45.100 -0.015 0.000 1.002 12 G HN 0.662 nan 8.290 nan 0.000 0.493 13 P HA 0.141 nan 4.420 nan 0.000 0.257 13 P C 1.039 178.329 177.300 -0.017 0.000 1.281 13 P CA 0.078 63.155 63.100 -0.038 0.000 0.826 13 P CB 0.349 32.029 31.700 -0.033 0.000 1.237 14 G N 0.287 109.089 108.800 0.003 0.000 2.631 14 G HA2 0.376 4.336 3.960 -0.000 0.000 0.271 14 G HA3 0.376 4.336 3.960 -0.000 0.000 0.271 14 G C 0.520 175.436 174.900 0.026 0.000 1.302 14 G CA 0.321 45.434 45.100 0.022 0.000 1.002 14 G HN 0.426 nan 8.290 nan 0.000 0.519 15 G N -0.865 107.961 108.800 0.043 0.000 2.668 15 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.266 15 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.266 15 G C -0.042 174.890 174.900 0.054 0.000 1.328 15 G CA 0.271 45.406 45.100 0.059 0.000 0.911 15 G HN 0.939 nan 8.290 nan 0.000 0.567 16 N N 0.213 118.964 118.700 0.085 0.000 2.430 16 N HA 0.543 5.282 4.740 -0.000 0.000 0.292 16 N C 0.711 176.282 175.510 0.101 0.000 1.051 16 N CA -0.174 52.928 53.050 0.087 0.000 0.917 16 N CB 1.288 39.841 38.487 0.111 0.000 1.164 16 N HN 0.899 nan 8.380 nan 0.000 0.484 17 G N 1.408 110.229 108.800 0.035 0.000 2.636 17 G HA2 0.281 4.241 3.960 -0.000 0.000 0.246 17 G HA3 0.281 4.241 3.960 -0.000 0.000 0.246 17 G C -0.917 174.044 174.900 0.101 0.000 1.216 17 G CA -0.394 44.679 45.100 -0.044 0.000 0.854 17 G HN 0.692 nan 8.290 nan 0.000 0.572 18 W N 0.254 121.520 121.300 -0.057 0.000 3.571 18 W HA 0.541 5.201 4.660 -0.000 0.000 0.294 18 W C -2.335 174.183 176.519 -0.001 0.000 1.257 18 W CA -1.101 56.215 57.345 -0.049 0.000 1.206 18 W CB 1.514 30.846 29.460 -0.214 0.000 1.325 18 W HN 0.472 nan 8.180 nan 0.000 0.546 19 D N 1.656 122.319 120.400 0.439 0.000 2.575 19 D HA 0.210 4.850 4.640 -0.000 0.000 0.250 19 D C 0.261 176.888 176.300 0.546 0.000 1.279 19 D CA -0.231 54.010 54.000 0.402 0.000 0.925 19 D CB 1.675 42.613 40.800 0.231 0.000 1.261 19 D HN 0.491 nan 8.370 nan 0.000 0.567 20 E N 1.736 122.383 120.200 0.744 0.000 2.347 20 E HA 0.221 4.571 4.350 -0.000 0.000 0.196 20 E C 1.103 178.010 176.600 0.511 0.000 1.008 20 E CA 0.518 57.324 56.400 0.676 0.000 0.852 20 E CB 0.168 30.376 29.700 0.848 0.000 0.783 20 E HN 0.743 nan 8.360 nan 0.000 0.505 21 G N 0.477 109.497 108.800 0.367 0.000 2.627 21 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.214 21 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.214 21 G C -0.426 174.349 174.900 -0.209 0.000 1.331 21 G CA -0.421 44.667 45.100 -0.021 0.000 0.891 21 G HN 0.134 nan 8.290 nan 0.000 0.539 22 S N -0.282 115.092 115.700 -0.544 0.000 2.565 22 S HA 0.866 5.336 4.470 -0.000 0.000 0.290 22 S C -0.784 173.325 174.600 -0.819 0.000 1.150 22 S CA -0.237 57.678 58.200 -0.474 0.000 1.058 22 S CB 1.403 64.374 63.200 -0.382 0.000 1.032 22 S HN 0.585 nan 8.310 nan 0.000 0.510 23 Y N -0.278 119.864 120.300 -0.263 0.000 3.068 23 Y HA 0.372 4.921 4.550 -0.000 0.000 0.302 23 Y C 1.742 177.596 175.900 -0.077 0.000 1.610 23 Y CA -0.914 57.059 58.100 -0.211 0.000 1.078 23 Y CB 0.318 38.616 38.460 -0.271 0.000 1.418 23 Y HN 0.523 nan 8.280 nan 0.000 0.525 24 T N -0.632 114.030 114.554 0.181 0.000 3.031 24 T HA 0.420 4.769 4.350 -0.000 0.000 0.254 24 T C 0.360 175.194 174.700 0.224 0.000 1.060 24 T CA 0.947 63.138 62.100 0.152 0.000 1.135 24 T CB 0.071 69.034 68.868 0.157 0.000 0.896 24 T HN 0.855 nan 8.240 nan 0.000 0.472 25 G N 0.065 109.031 108.800 0.277 0.000 2.428 25 G HA2 0.571 4.531 3.960 -0.000 0.000 0.304 25 G HA3 0.571 4.531 3.960 -0.000 0.000 0.304 25 G C -2.102 172.991 174.900 0.322 0.000 1.303 25 G CA -0.953 44.353 45.100 0.343 0.000 0.825 25 G HN 0.200 nan 8.290 nan 0.000 0.484 26 I N 0.336 121.095 120.570 0.315 0.000 2.433 26 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 26 I C 0.981 177.118 176.117 0.034 0.000 1.001 26 I CA -0.741 60.681 61.300 0.202 0.000 1.119 26 I CB 2.471 40.648 38.000 0.294 0.000 1.289 26 I HN 0.593 nan 8.210 nan 0.000 0.438 27 R N 2.664 123.069 120.500 -0.158 0.000 2.140 27 R HA 0.247 4.587 4.340 -0.000 0.000 0.200 27 R C 0.273 176.476 176.300 -0.161 0.000 1.069 27 R CA 0.200 56.187 56.100 -0.189 0.000 1.088 27 R CB 0.588 30.705 30.300 -0.304 0.000 1.012 27 R HN 0.558 nan 8.270 nan 0.000 0.500 28 Q N 0.464 120.113 119.800 -0.252 0.000 2.379 28 Q HA 0.481 4.821 4.340 -0.000 0.000 0.278 28 Q C -1.682 174.063 176.000 -0.424 0.000 1.068 28 Q CA -0.533 55.093 55.803 -0.294 0.000 0.816 28 Q CB 2.290 30.876 28.738 -0.254 0.000 1.387 28 Q HN 0.052 nan 8.270 nan 0.000 0.413 29 I N 2.361 122.628 120.570 -0.505 0.000 2.465 29 I HA 0.381 4.550 4.170 -0.000 0.000 0.291 29 I C -0.871 174.882 176.117 -0.608 0.000 1.014 29 I CA -0.590 60.305 61.300 -0.676 0.000 1.093 29 I CB 2.155 39.647 38.000 -0.847 0.000 1.267 29 I HN 0.570 nan 8.210 nan 0.000 0.431 30 E N 6.955 126.782 120.200 -0.621 0.000 2.199 30 E HA 0.629 4.979 4.350 -0.000 0.000 0.265 30 E C -1.488 174.847 176.600 -0.442 0.000 0.882 30 E CA -0.752 55.380 56.400 -0.447 0.000 0.759 30 E CB 2.494 31.984 29.700 -0.349 0.000 1.148 30 E HN 0.374 nan 8.360 nan 0.000 0.412 31 L N -0.229 120.824 121.223 -0.284 0.000 2.466 31 L HA 0.700 5.040 4.340 -0.000 0.000 0.258 31 L C -0.476 176.416 176.870 0.037 0.000 0.973 31 L CA -0.832 53.944 54.840 -0.106 0.000 0.826 31 L CB 1.871 43.925 42.059 -0.007 0.000 1.372 31 L HN 0.390 nan 8.230 nan 0.000 0.409 32 S N 0.625 116.410 115.700 0.141 0.000 2.593 32 S HA 0.927 5.397 4.470 -0.000 0.000 0.297 32 S C -0.815 174.028 174.600 0.405 0.000 1.112 32 S CA -0.396 57.923 58.200 0.198 0.000 1.043 32 S CB 1.322 64.599 63.200 0.127 0.000 1.054 32 S HN 1.245 nan 8.310 nan 0.000 0.516 33 Y N -0.534 119.951 120.300 0.307 0.000 2.670 33 Y HA 0.850 5.400 4.550 -0.000 0.000 0.334 33 Y C -0.409 175.460 175.900 -0.053 0.000 1.185 33 Y CA -1.000 57.276 58.100 0.293 0.000 1.053 33 Y CB 1.020 39.626 38.460 0.243 0.000 1.298 33 Y HN 0.871 nan 8.280 nan 0.000 0.459 34 K N 0.315 120.565 120.400 -0.250 0.000 2.775 34 K HA 0.305 4.625 4.320 -0.000 0.000 0.291 34 K C 0.300 176.785 176.600 -0.192 0.000 2.450 34 K CA 0.637 56.612 56.287 -0.520 0.000 1.301 34 K CB -0.289 31.403 32.500 -1.346 0.000 2.963 34 K HN 0.643 nan 8.250 nan 0.000 0.554 35 E N 0.482 120.522 120.200 -0.267 0.000 2.442 35 E HA 0.405 4.754 4.350 -0.000 0.000 0.195 35 E C -0.526 175.892 176.600 -0.303 0.000 1.030 35 E CA 0.514 56.804 56.400 -0.184 0.000 0.869 35 E CB 1.257 30.921 29.700 -0.060 0.000 0.857 35 E HN 0.379 nan 8.360 nan 0.000 0.505 36 A N -0.304 122.422 122.820 -0.156 0.000 2.515 36 A HA 0.533 4.853 4.320 -0.000 0.000 0.299 36 A C -1.481 176.257 177.584 0.256 0.000 1.179 36 A CA -0.759 51.256 52.037 -0.037 0.000 0.656 36 A CB 0.904 19.769 19.000 -0.225 0.000 1.306 36 A HN -0.016 nan 8.150 nan 0.000 0.459 37 I N 1.454 122.180 120.570 0.261 0.000 2.342 37 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 37 I C 1.146 177.442 176.117 0.299 0.000 1.010 37 I CA 0.603 62.106 61.300 0.338 0.000 1.308 37 I CB 0.526 38.699 38.000 0.288 0.000 1.400 37 I HN 0.874 nan 8.210 nan 0.000 0.488 38 G N 5.019 113.991 108.800 0.286 0.000 2.598 38 G HA2 0.067 4.027 3.960 -0.000 0.000 0.225 38 G HA3 0.067 4.027 3.960 -0.000 0.000 0.225 38 G C 0.190 175.158 174.900 0.112 0.000 1.631 38 G CA 0.066 45.210 45.100 0.073 0.000 0.821 38 G HN 0.530 nan 8.290 nan 0.000 0.610 39 S N -0.026 115.728 115.700 0.090 0.000 2.565 39 S HA 0.557 5.027 4.470 -0.000 0.000 0.276 39 S C -1.313 173.392 174.600 0.174 0.000 1.326 39 S CA -0.070 58.180 58.200 0.084 0.000 1.045 39 S CB 1.155 64.354 63.200 -0.002 0.000 0.918 39 S HN 0.321 nan 8.310 nan 0.000 0.505 40 F N 2.582 122.519 119.950 -0.021 0.000 3.051 40 F HA 0.399 4.926 4.527 -0.000 0.000 0.363 40 F C -0.580 175.129 175.800 -0.152 0.000 1.257 40 F CA -0.281 57.693 58.000 -0.042 0.000 1.126 40 F CB 0.718 39.776 39.000 0.096 0.000 1.476 40 F HN 0.585 nan 8.300 nan 0.000 0.576 41 S N 4.619 119.982 115.700 -0.561 0.000 2.548 41 S HA 0.904 5.374 4.470 -0.000 0.000 0.286 41 S C -1.220 172.960 174.600 -0.701 0.000 1.098 41 S CA -0.696 57.181 58.200 -0.537 0.000 0.930 41 S CB 1.824 64.753 63.200 -0.451 0.000 1.070 41 S HN 1.134 nan 8.310 nan 0.000 0.480 42 V N 1.277 120.810 119.914 -0.635 0.000 2.962 42 V HA 0.709 4.829 4.120 -0.000 0.000 0.313 42 V C -1.536 174.116 176.094 -0.737 0.000 1.099 42 V CA -1.267 60.581 62.300 -0.754 0.000 0.971 42 V CB 1.673 32.964 31.823 -0.886 0.000 1.028 42 V HN 1.000 nan 8.190 nan 0.000 0.430 43 I N 5.753 125.943 120.570 -0.634 0.000 2.328 43 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 43 I C -0.705 175.121 176.117 -0.484 0.000 1.012 43 I CA -0.336 60.677 61.300 -0.478 0.000 1.195 43 I CB 0.923 38.727 38.000 -0.327 0.000 1.350 43 I HN 0.656 nan 8.210 nan 0.000 0.464 44 Y N 3.483 123.663 120.300 -0.200 0.000 2.344 44 Y HA 0.278 4.828 4.550 -0.000 0.000 0.330 44 Y C 0.374 176.184 175.900 -0.151 0.000 1.330 44 Y CA -0.579 57.408 58.100 -0.187 0.000 1.479 44 Y CB 0.491 38.703 38.460 -0.414 0.000 1.428 44 Y HN 0.458 nan 8.280 nan 0.000 0.544 45 D N 0.405 120.841 120.400 0.060 0.000 2.344 45 D HA 0.329 4.968 4.640 -0.000 0.000 0.239 45 D C -1.752 174.614 176.300 0.110 0.000 1.064 45 D CA -0.476 53.471 54.000 -0.090 0.000 0.829 45 D CB 0.879 41.415 40.800 -0.440 0.000 1.129 45 D HN 0.330 nan 8.370 nan 0.000 0.506 46 L N 4.456 125.759 121.223 0.133 0.000 2.321 46 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 46 L C -0.452 176.467 176.870 0.083 0.000 1.050 46 L CA -0.114 54.793 54.840 0.112 0.000 0.893 46 L CB -0.614 41.478 42.059 0.055 0.000 1.272 46 L HN 0.679 nan 8.230 nan 0.000 0.435 47 N N 3.562 122.315 118.700 0.088 0.000 2.754 47 N HA -0.194 4.545 4.740 -0.000 0.000 0.248 47 N C 0.927 176.500 175.510 0.106 0.000 1.093 47 N CA 0.783 53.884 53.050 0.085 0.000 0.699 47 N CB -1.154 37.362 38.487 0.048 0.000 1.016 47 N HN 1.065 nan 8.380 nan 0.000 0.552 48 G N -1.368 107.517 108.800 0.143 0.000 2.349 48 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.213 48 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.213 48 G C -0.354 174.606 174.900 0.099 0.000 1.044 48 G CA 0.164 45.355 45.100 0.151 0.000 0.633 48 G HN 0.453 nan 8.290 nan 0.000 0.506 49 D N 3.608 124.057 120.400 0.081 0.000 2.210 49 D HA 0.534 5.174 4.640 -0.000 0.000 0.249 49 D C -1.955 174.380 176.300 0.060 0.000 1.078 49 D CA -1.135 52.906 54.000 0.069 0.000 0.875 49 D CB 1.904 42.758 40.800 0.090 0.000 1.175 49 D HN 0.185 nan 8.370 nan 0.000 0.440 50 P HA 0.074 nan 4.420 nan 0.000 0.271 50 P C -1.081 176.267 177.300 0.080 0.000 1.220 50 P CA -0.185 62.904 63.100 -0.018 0.000 0.768 50 P CB 0.343 31.999 31.700 -0.073 0.000 0.848 51 F N 3.296 123.209 119.950 -0.063 0.000 2.499 51 F HA 0.280 4.806 4.527 -0.000 0.000 0.333 51 F C 0.027 175.776 175.800 -0.085 0.000 1.138 51 F CA -0.471 57.515 58.000 -0.024 0.000 0.945 51 F CB 1.375 40.419 39.000 0.073 0.000 1.181 51 F HN 0.245 nan 8.300 nan 0.000 0.435 52 S N 4.140 119.576 115.700 -0.439 0.000 2.474 52 S HA 0.649 5.118 4.470 -0.000 0.000 0.276 52 S C 0.407 174.825 174.600 -0.303 0.000 1.227 52 S CA -0.356 57.636 58.200 -0.347 0.000 1.050 52 S CB 0.954 63.952 63.200 -0.336 0.000 0.939 52 S HN 0.919 nan 8.310 nan 0.000 0.490 53 G N 2.451 111.184 108.800 -0.112 0.000 2.543 53 G HA2 0.563 4.522 3.960 -0.000 0.000 0.290 53 G HA3 0.563 4.522 3.960 -0.000 0.000 0.290 53 G C -2.816 172.025 174.900 -0.099 0.000 1.310 53 G CA -2.081 43.075 45.100 0.093 0.000 1.025 53 G HN 0.568 nan 8.290 nan 0.000 0.502 54 P HA 0.063 nan 4.420 nan 0.000 0.264 54 P C -0.417 176.484 177.300 -0.665 0.000 1.179 54 P CA 0.263 63.195 63.100 -0.280 0.000 0.763 54 P CB 0.389 32.007 31.700 -0.137 0.000 0.806 55 K N 3.104 123.170 120.400 -0.556 0.000 2.248 55 K HA 0.182 4.502 4.320 -0.000 0.000 0.281 55 K C -0.026 176.191 176.600 -0.638 0.000 1.054 55 K CA -0.144 55.819 56.287 -0.540 0.000 0.903 55 K CB 0.508 32.825 32.500 -0.305 0.000 1.077 55 K HN 0.535 nan 8.250 nan 0.000 0.474 56 H N 1.788 120.672 119.070 -0.310 0.000 2.369 56 H HA 0.097 4.653 4.556 -0.000 0.000 0.228 56 H C 0.354 175.589 175.328 -0.155 0.000 1.548 56 H CA -0.388 55.464 56.048 -0.326 0.000 1.275 56 H CB -0.108 29.262 29.762 -0.654 0.000 1.549 56 H HN 0.499 nan 8.280 nan 0.000 0.542 57 T N -0.722 113.791 114.554 -0.070 0.000 2.899 57 T HA 0.464 4.814 4.350 -0.000 0.000 0.284 57 T C 0.758 175.444 174.700 -0.024 0.000 1.004 57 T CA -0.818 61.252 62.100 -0.050 0.000 1.043 57 T CB 1.889 70.708 68.868 -0.081 0.000 1.013 57 T HN 0.381 nan 8.240 nan 0.000 0.518 58 S N 0.615 116.291 115.700 -0.040 0.000 2.600 58 S HA 0.458 4.928 4.470 -0.000 0.000 0.300 58 S C 0.672 175.221 174.600 -0.085 0.000 1.087 58 S CA -1.143 57.022 58.200 -0.058 0.000 0.965 58 S CB 1.937 65.080 63.200 -0.094 0.000 1.089 58 S HN 0.779 nan 8.310 nan 0.000 0.496 59 K N 0.403 120.759 120.400 -0.073 0.000 2.103 59 K HA 0.128 4.448 4.320 -0.000 0.000 0.204 59 K C 0.189 176.737 176.600 -0.088 0.000 1.052 59 K CA 0.340 56.590 56.287 -0.062 0.000 0.945 59 K CB -0.447 32.032 32.500 -0.035 0.000 0.722 59 K HN 0.435 nan 8.250 nan 0.000 0.443 60 L N 3.827 124.953 121.223 -0.162 0.000 2.720 60 L HA -0.064 4.276 4.340 -0.000 0.000 0.289 60 L C -1.838 174.976 176.870 -0.094 0.000 1.232 60 L CA -0.020 54.698 54.840 -0.204 0.000 0.915 60 L CB -0.635 41.041 42.059 -0.638 0.000 1.184 60 L HN 0.099 nan 8.230 nan 0.000 0.491 61 P HA 0.025 nan 4.420 nan 0.000 0.244 61 P C -0.633 176.844 177.300 0.295 0.000 1.723 61 P CA 0.063 63.245 63.100 0.136 0.000 1.110 61 P CB -0.134 31.627 31.700 0.102 0.000 1.972 62 Y N 0.838 121.122 120.300 -0.027 0.000 2.458 62 Y HA 0.447 4.997 4.550 -0.000 0.000 0.322 62 Y C 1.423 177.240 175.900 -0.137 0.000 1.259 62 Y CA -1.724 56.331 58.100 -0.075 0.000 1.302 62 Y CB 0.361 38.792 38.460 -0.049 0.000 1.314 62 Y HN 0.043 nan 8.280 nan 0.000 0.509 63 K N 1.371 121.673 120.400 -0.162 0.000 2.339 63 K HA 0.347 4.667 4.320 -0.000 0.000 0.286 63 K C -0.440 176.064 176.600 -0.161 0.000 1.050 63 K CA -0.445 55.704 56.287 -0.231 0.000 0.956 63 K CB -0.753 31.484 32.500 -0.437 0.000 0.990 63 K HN 0.753 nan 8.250 nan 0.000 0.475 64 N N -0.385 118.294 118.700 -0.036 0.000 2.476 64 N HA 0.632 5.372 4.740 -0.000 0.000 0.275 64 N C -0.899 174.647 175.510 0.061 0.000 1.190 64 N CA -0.413 52.645 53.050 0.013 0.000 0.977 64 N CB 1.982 40.462 38.487 -0.013 0.000 1.200 64 N HN 0.522 nan 8.380 nan 0.000 0.515 65 V N -0.353 119.581 119.914 0.033 0.000 3.000 65 V HA 0.415 4.535 4.120 -0.000 0.000 0.300 65 V C -1.705 174.329 176.094 -0.099 0.000 1.251 65 V CA -0.739 61.578 62.300 0.028 0.000 0.972 65 V CB 1.692 33.591 31.823 0.127 0.000 1.065 65 V HN 0.543 nan 8.190 nan 0.000 0.431 66 K N 5.863 126.212 120.400 -0.085 0.000 2.182 66 K HA 0.667 4.987 4.320 -0.000 0.000 0.262 66 K C -1.083 175.418 176.600 -0.166 0.000 0.957 66 K CA -0.604 55.588 56.287 -0.159 0.000 0.842 66 K CB 2.135 34.564 32.500 -0.117 0.000 1.099 66 K HN 0.651 nan 8.250 nan 0.000 0.438 67 I N 3.236 123.614 120.570 -0.321 0.000 2.405 67 I HA 0.136 4.306 4.170 -0.000 0.000 0.280 67 I C -0.414 175.481 176.117 -0.368 0.000 1.027 67 I CA -0.417 60.610 61.300 -0.455 0.000 1.161 67 I CB 1.285 38.744 38.000 -0.901 0.000 1.300 67 I HN 0.439 nan 8.210 nan 0.000 0.463 68 E N 6.596 126.708 120.200 -0.146 0.000 2.081 68 E HA 0.335 4.685 4.350 -0.000 0.000 0.281 68 E C -0.836 175.764 176.600 0.002 0.000 0.986 68 E CA -0.741 55.613 56.400 -0.078 0.000 0.796 68 E CB 1.388 31.081 29.700 -0.013 0.000 1.085 68 E HN 0.328 nan 8.360 nan 0.000 0.398 69 L N 2.592 123.809 121.223 -0.011 0.000 2.349 69 L HA 0.165 4.505 4.340 -0.000 0.000 0.275 69 L C 1.066 178.025 176.870 0.147 0.000 1.115 69 L CA 0.064 54.961 54.840 0.095 0.000 0.820 69 L CB 0.240 42.368 42.059 0.115 0.000 1.135 69 L HN 0.574 nan 8.230 nan 0.000 0.445 70 K N 4.448 124.938 120.400 0.150 0.000 2.449 70 K HA 0.058 4.377 4.320 -0.000 0.000 0.237 70 K C -0.191 176.517 176.600 0.179 0.000 1.265 70 K CA -0.186 56.183 56.287 0.138 0.000 1.193 70 K CB -1.256 31.299 32.500 0.091 0.000 1.515 70 K HN 0.433 nan 8.250 nan 0.000 0.259 71 F N 2.825 122.819 119.950 0.073 0.000 2.553 71 F HA 0.267 4.794 4.527 -0.000 0.000 0.356 71 F C -0.818 175.032 175.800 0.084 0.000 1.142 71 F CA -1.622 56.436 58.000 0.097 0.000 1.322 71 F CB 1.445 40.498 39.000 0.089 0.000 1.126 71 F HN 0.333 nan 8.300 nan 0.000 0.599 72 P HA 0.111 nan 4.420 nan 0.000 0.266 72 P C -0.062 177.078 177.300 -0.266 0.000 1.381 72 P CA 0.227 62.682 63.100 -1.075 0.000 0.940 72 P CB 0.293 31.106 31.700 -1.478 0.000 1.435 73 D N 0.499 120.846 120.400 -0.088 0.000 2.234 73 D HA -0.042 4.598 4.640 -0.000 0.000 0.205 73 D C 0.642 176.947 176.300 0.009 0.000 0.962 73 D CA 0.917 54.915 54.000 -0.005 0.000 0.855 73 D CB 0.718 41.513 40.800 -0.008 0.000 0.951 73 D HN 0.435 nan 8.370 nan 0.000 0.500 74 E N 0.092 120.309 120.200 0.029 0.000 2.183 74 E HA 0.406 4.756 4.350 -0.000 0.000 0.271 74 E C -1.236 175.424 176.600 0.100 0.000 0.919 74 E CA -0.613 55.758 56.400 -0.049 0.000 0.781 74 E CB 1.126 30.837 29.700 0.018 0.000 1.140 74 E HN -0.101 nan 8.360 nan 0.000 0.402 75 F N 1.321 121.344 119.950 0.122 0.000 2.645 75 F HA 0.432 4.959 4.527 -0.000 0.000 0.310 75 F C -1.479 174.420 175.800 0.165 0.000 1.102 75 F CA -1.585 56.507 58.000 0.154 0.000 0.952 75 F CB 0.407 39.490 39.000 0.139 0.000 1.326 75 F HN 0.170 nan 8.300 nan 0.000 0.456 76 L N 2.172 123.656 121.223 0.435 0.000 2.540 76 L HA 0.103 4.443 4.340 -0.000 0.000 0.276 76 L C 1.156 178.261 176.870 0.391 0.000 1.212 76 L CA 0.599 55.660 54.840 0.369 0.000 0.893 76 L CB 0.100 42.396 42.059 0.396 0.000 1.138 76 L HN 0.991 nan 8.230 nan 0.000 0.491 77 E N 0.667 121.027 120.200 0.268 0.000 2.562 77 E HA 0.199 4.549 4.350 -0.000 0.000 0.214 77 E C 0.038 176.738 176.600 0.166 0.000 0.979 77 E CA -0.138 56.405 56.400 0.240 0.000 1.002 77 E CB 0.748 30.543 29.700 0.158 0.000 1.048 77 E HN 0.388 nan 8.360 nan 0.000 0.488 78 S N 0.106 115.904 115.700 0.163 0.000 2.548 78 S HA 0.459 4.929 4.470 -0.000 0.000 0.278 78 S C -1.717 172.928 174.600 0.074 0.000 1.150 78 S CA -0.616 57.636 58.200 0.085 0.000 0.907 78 S CB 1.951 65.176 63.200 0.042 0.000 1.108 78 S HN 0.063 nan 8.310 nan 0.000 0.459 79 V N 4.105 123.998 119.914 -0.035 0.000 2.525 79 V HA 0.849 4.969 4.120 -0.000 0.000 0.299 79 V C -0.213 175.647 176.094 -0.391 0.000 1.034 79 V CA -0.314 61.900 62.300 -0.143 0.000 0.863 79 V CB 1.476 33.309 31.823 0.016 0.000 0.999 79 V HN 1.072 nan 8.190 nan 0.000 0.423 80 S N 2.903 118.244 115.700 -0.598 0.000 2.651 80 S HA 1.042 5.512 4.470 -0.000 0.000 0.279 80 S C -0.347 173.525 174.600 -1.213 0.000 1.148 80 S CA -0.122 57.447 58.200 -1.052 0.000 0.837 80 S CB 2.492 65.276 63.200 -0.693 0.000 1.138 80 S HN 1.626 nan 8.310 nan 0.000 0.478 81 G N -0.374 107.369 108.800 -1.763 0.000 2.340 81 G HA2 0.498 4.458 3.960 -0.000 0.000 0.299 81 G HA3 0.498 4.458 3.960 -0.000 0.000 0.299 81 G C -2.595 171.795 174.900 -0.850 0.000 1.291 81 G CA -0.692 43.829 45.100 -0.966 0.000 0.841 81 G HN 0.633 nan 8.290 nan 0.000 0.500 82 Y N -0.662 119.645 120.300 0.012 0.000 2.485 82 Y HA 0.768 5.318 4.550 -0.000 0.000 0.345 82 Y C 0.461 176.495 175.900 0.223 0.000 0.998 82 Y CA -0.541 57.651 58.100 0.154 0.000 1.059 82 Y CB 2.845 41.369 38.460 0.106 0.000 1.234 82 Y HN 0.571 nan 8.280 nan 0.000 0.461 83 T N 1.371 116.160 114.554 0.392 0.000 2.886 83 T HA 0.819 5.169 4.350 -0.000 0.000 0.292 83 T C -0.659 174.168 174.700 0.212 0.000 1.012 83 T CA -0.371 61.885 62.100 0.260 0.000 0.982 83 T CB 0.886 69.880 68.868 0.210 0.000 1.018 83 T HN 0.991 nan 8.240 nan 0.000 0.451 84 G N 4.295 113.189 108.800 0.157 0.000 2.579 84 G HA2 0.598 4.558 3.960 -0.000 0.000 0.292 84 G HA3 0.598 4.558 3.960 -0.000 0.000 0.292 84 G C -3.400 171.580 174.900 0.133 0.000 1.484 84 G CA -0.949 44.233 45.100 0.136 0.000 0.813 84 G HN 0.565 nan 8.290 nan 0.000 0.515 85 P HA 0.305 nan 4.420 nan 0.000 0.272 85 P C -1.022 176.436 177.300 0.263 0.000 1.240 85 P CA -0.235 62.964 63.100 0.165 0.000 0.791 85 P CB 1.234 33.010 31.700 0.126 0.000 0.978 86 F N 0.617 120.610 119.950 0.072 0.000 2.467 86 F HA 0.178 4.705 4.527 -0.000 0.000 0.336 86 F C 1.253 177.091 175.800 0.062 0.000 1.123 86 F CA -0.546 57.499 58.000 0.076 0.000 0.964 86 F CB 1.770 40.829 39.000 0.098 0.000 1.136 86 F HN 0.252 nan 8.300 nan 0.000 0.447 87 S N 3.959 119.643 115.700 -0.028 0.000 2.326 87 S HA -0.114 4.356 4.470 -0.000 0.000 0.211 87 S C 2.238 176.598 174.600 -0.400 0.000 1.031 87 S CA 0.900 59.002 58.200 -0.163 0.000 0.985 87 S CB -0.613 62.538 63.200 -0.081 0.000 0.961 87 S HN 0.830 nan 8.310 nan 0.000 0.436 88 A N 1.629 124.055 122.820 -0.657 0.000 1.944 88 A HA -0.163 4.157 4.320 -0.000 0.000 0.222 88 A C 1.322 178.625 177.584 -0.467 0.000 1.237 88 A CA 1.513 53.206 52.037 -0.573 0.000 0.668 88 A CB -1.148 17.445 19.000 -0.680 0.000 0.830 88 A HN 0.500 nan 8.150 nan 0.000 0.471 89 L N 0.054 120.921 121.223 -0.593 0.000 2.598 89 L HA 0.375 4.715 4.340 -0.000 0.000 0.241 89 L C 0.867 177.686 176.870 -0.085 0.000 1.244 89 L CA -0.364 54.363 54.840 -0.189 0.000 1.198 89 L CB -0.237 41.834 42.059 0.020 0.000 1.448 89 L HN 0.387 nan 8.230 nan 0.000 0.406 90 A N 1.490 124.259 122.820 -0.084 0.000 2.134 90 A HA -0.039 4.281 4.320 -0.000 0.000 0.327 90 A C 0.692 178.279 177.584 0.005 0.000 1.194 90 A CA 1.335 53.351 52.037 -0.034 0.000 1.405 90 A CB -0.793 18.191 19.000 -0.027 0.000 0.704 90 A HN 0.599 nan 8.150 nan 0.000 0.342 91 T N 1.937 116.507 114.554 0.028 0.000 3.032 91 T HA 0.613 4.963 4.350 -0.000 0.000 0.312 91 T C -1.514 173.219 174.700 0.055 0.000 1.078 91 T CA -0.599 61.529 62.100 0.047 0.000 1.028 91 T CB 1.885 70.794 68.868 0.070 0.000 1.091 91 T HN 0.229 nan 8.240 nan 0.000 0.457 92 P HA 0.099 nan 4.420 nan 0.000 0.229 92 P C 0.691 178.023 177.300 0.053 0.000 1.160 92 P CA 0.447 63.573 63.100 0.043 0.000 0.777 92 P CB 0.153 31.872 31.700 0.031 0.000 0.814 93 T N 0.190 114.779 114.554 0.058 0.000 2.934 93 T HA 0.454 4.804 4.350 -0.000 0.000 0.283 93 T C -2.643 172.104 174.700 0.078 0.000 1.005 93 T CA -2.378 59.756 62.100 0.057 0.000 1.041 93 T CB 0.800 69.693 68.868 0.041 0.000 1.042 93 T HN -0.205 nan 8.240 nan 0.000 0.505 94 P HA 0.334 nan 4.420 nan 0.000 0.269 94 P C -1.261 176.093 177.300 0.089 0.000 1.217 94 P CA -0.316 62.836 63.100 0.086 0.000 0.783 94 P CB 0.556 32.299 31.700 0.072 0.000 0.898 95 V N 1.503 121.480 119.914 0.105 0.000 3.049 95 V HA 0.245 4.365 4.120 -0.000 0.000 0.309 95 V C -0.373 175.782 176.094 0.101 0.000 1.148 95 V CA -0.978 61.383 62.300 0.101 0.000 0.990 95 V CB 2.524 34.423 31.823 0.128 0.000 1.039 95 V HN 0.426 nan 8.190 nan 0.000 0.430 96 V N 4.191 124.166 119.914 0.100 0.000 2.397 96 V HA 0.350 4.470 4.120 -0.000 0.000 0.262 96 V C 1.176 177.349 176.094 0.131 0.000 1.047 96 V CA 0.171 62.553 62.300 0.137 0.000 1.003 96 V CB 0.596 32.496 31.823 0.129 0.000 1.037 96 V HN 0.859 nan 8.190 nan 0.000 0.480 97 R N 3.781 124.360 120.500 0.132 0.000 2.080 97 R HA 0.182 4.522 4.340 -0.000 0.000 0.222 97 R C 1.106 177.480 176.300 0.122 0.000 1.107 97 R CA 1.194 57.332 56.100 0.063 0.000 0.980 97 R CB -0.231 30.093 30.300 0.039 0.000 0.879 97 R HN 0.752 nan 8.270 nan 0.000 0.439 98 S N -0.297 115.519 115.700 0.195 0.000 2.599 98 S HA 0.635 5.105 4.470 -0.000 0.000 0.294 98 S C -1.571 173.118 174.600 0.148 0.000 1.094 98 S CA -0.680 57.630 58.200 0.184 0.000 0.931 98 S CB 1.144 64.486 63.200 0.236 0.000 1.093 98 S HN -0.001 nan 8.310 nan 0.000 0.488 99 L N 2.529 123.823 121.223 0.119 0.000 2.455 99 L HA 0.768 5.108 4.340 -0.000 0.000 0.264 99 L C -0.799 176.060 176.870 -0.018 0.000 0.968 99 L CA 0.181 55.027 54.840 0.010 0.000 0.827 99 L CB 2.114 44.261 42.059 0.147 0.000 1.317 99 L HN 0.888 nan 8.230 nan 0.000 0.407 100 T N 2.102 116.490 114.554 -0.277 0.000 3.071 100 T HA 0.689 5.039 4.350 -0.000 0.000 0.311 100 T C -1.150 173.410 174.700 -0.232 0.000 1.042 100 T CA -0.295 61.746 62.100 -0.098 0.000 1.028 100 T CB 0.325 69.153 68.868 -0.067 0.000 1.068 100 T HN 0.157 nan 8.240 nan 0.000 0.451 101 F N 2.312 122.407 119.950 0.242 0.000 2.470 101 F HA 0.808 5.335 4.527 -0.000 0.000 0.329 101 F C 0.479 176.439 175.800 0.267 0.000 1.072 101 F CA -1.061 57.082 58.000 0.239 0.000 0.989 101 F CB 1.889 41.031 39.000 0.237 0.000 1.193 101 F HN 0.459 nan 8.300 nan 0.000 0.481 102 K N 0.808 121.435 120.400 0.378 0.000 2.507 102 K HA 0.438 4.758 4.320 -0.000 0.000 0.252 102 K C -0.636 176.108 176.600 0.240 0.000 0.943 102 K CA -0.509 55.930 56.287 0.253 0.000 0.808 102 K CB 1.474 34.050 32.500 0.127 0.000 1.142 102 K HN 0.768 nan 8.250 nan 0.000 0.426 103 T N -0.527 114.154 114.554 0.212 0.000 2.927 103 T HA 0.177 4.527 4.350 -0.000 0.000 0.281 103 T C 1.064 175.744 174.700 -0.034 0.000 0.998 103 T CA -0.436 61.734 62.100 0.116 0.000 1.019 103 T CB 1.003 69.961 68.868 0.150 0.000 1.061 103 T HN 0.712 nan 8.240 nan 0.000 0.518 104 N N 0.553 119.115 118.700 -0.230 0.000 2.443 104 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 104 N C 1.179 176.577 175.510 -0.187 0.000 1.037 104 N CA 0.140 53.018 53.050 -0.287 0.000 0.896 104 N CB -0.085 37.989 38.487 -0.689 0.000 0.959 104 N HN 0.330 nan 8.380 nan 0.000 0.442 105 K N -0.087 120.224 120.400 -0.148 0.000 2.505 105 K HA 0.091 4.411 4.320 -0.000 0.000 0.192 105 K C 1.226 177.793 176.600 -0.055 0.000 1.025 105 K CA 0.633 56.868 56.287 -0.088 0.000 1.086 105 K CB 0.139 32.601 32.500 -0.063 0.000 0.840 105 K HN 0.522 nan 8.250 nan 0.000 0.514 106 G N 1.520 110.293 108.800 -0.045 0.000 2.241 106 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.244 106 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.244 106 G C 0.044 174.914 174.900 -0.050 0.000 0.998 106 G CA -0.193 44.884 45.100 -0.039 0.000 0.621 106 G HN 0.352 nan 8.290 nan 0.000 0.519 107 R N 1.572 122.038 120.500 -0.057 0.000 2.421 107 R HA 0.456 4.796 4.340 -0.000 0.000 0.305 107 R C 0.413 176.635 176.300 -0.129 0.000 1.039 107 R CA 0.930 56.943 56.100 -0.145 0.000 1.003 107 R CB 0.651 30.849 30.300 -0.169 0.000 0.959 107 R HN 0.329 nan 8.270 nan 0.000 0.427 108 T N 1.912 116.348 114.554 -0.198 0.000 2.792 108 T HA 0.376 4.726 4.350 -0.000 0.000 0.280 108 T C -0.567 174.036 174.700 -0.163 0.000 0.990 108 T CA -0.772 61.296 62.100 -0.054 0.000 0.960 108 T CB 0.491 69.344 68.868 -0.025 0.000 0.939 108 T HN 0.316 nan 8.240 nan 0.000 0.439 109 F N 3.760 123.800 119.950 0.150 0.000 2.406 109 F HA 0.472 4.999 4.527 -0.000 0.000 0.358 109 F C 1.706 177.520 175.800 0.024 0.000 1.161 109 F CA -0.586 57.523 58.000 0.182 0.000 1.185 109 F CB -0.019 39.207 39.000 0.377 0.000 1.421 109 F HN 0.955 nan 8.300 nan 0.000 0.576 110 G N 4.662 113.405 108.800 -0.095 0.000 2.754 110 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.228 110 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.228 110 G C -2.287 172.315 174.900 -0.497 0.000 1.016 110 G CA -1.063 43.880 45.100 -0.263 0.000 0.898 110 G HN 0.406 nan 8.290 nan 0.000 0.463 111 P HA -0.044 nan 4.420 nan 0.000 0.256 111 P C -0.908 176.125 177.300 -0.445 0.000 1.173 111 P CA 0.661 63.611 63.100 -0.251 0.000 0.768 111 P CB 0.066 31.703 31.700 -0.106 0.000 0.758 112 Y N 2.647 122.837 120.300 -0.184 0.000 2.320 112 Y HA 0.551 5.101 4.550 -0.000 0.000 0.334 112 Y C 1.493 177.265 175.900 -0.213 0.000 1.055 112 Y CA 0.556 58.348 58.100 -0.513 0.000 1.143 112 Y CB 1.251 39.372 38.460 -0.564 0.000 1.193 112 Y HN 0.829 nan 8.280 nan 0.000 0.477 113 G N 2.421 111.243 108.800 0.038 0.000 2.690 113 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 113 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 113 G C -1.405 173.533 174.900 0.064 0.000 1.277 113 G CA -1.276 43.922 45.100 0.164 0.000 0.799 113 G HN 0.539 nan 8.290 nan 0.000 0.613 114 D N 0.839 121.251 120.400 0.020 0.000 2.455 114 D HA 0.247 4.887 4.640 -0.000 0.000 0.241 114 D C 1.016 177.294 176.300 -0.037 0.000 1.138 114 D CA 0.546 54.533 54.000 -0.022 0.000 0.877 114 D CB 0.711 41.483 40.800 -0.046 0.000 1.187 114 D HN 0.467 nan 8.370 nan 0.000 0.451 115 E N 1.970 122.103 120.200 -0.112 0.000 2.122 115 E HA 0.101 4.451 4.350 -0.000 0.000 0.288 115 E C -0.148 176.030 176.600 -0.702 0.000 1.260 115 E CA -0.229 55.991 56.400 -0.299 0.000 1.344 115 E CB 0.062 29.635 29.700 -0.210 0.000 1.337 115 E HN 0.453 nan 8.360 nan 0.000 0.484 116 E N -0.054 119.874 120.200 -0.452 0.000 2.367 116 E HA 0.760 5.110 4.350 -0.000 0.000 0.273 116 E C 0.267 176.784 176.600 -0.138 0.000 0.903 116 E CA -1.150 55.036 56.400 -0.357 0.000 0.764 116 E CB 2.188 31.794 29.700 -0.157 0.000 1.252 116 E HN 0.198 nan 8.360 nan 0.000 0.446 117 G N 0.655 109.437 108.800 -0.030 0.000 2.352 117 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.324 117 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.324 117 G C -0.661 174.390 174.900 0.253 0.000 1.249 117 G CA -0.437 44.740 45.100 0.129 0.000 1.053 117 G HN 0.860 nan 8.290 nan 0.000 0.492 118 T N -0.633 114.090 114.554 0.282 0.000 2.817 118 T HA 0.532 4.882 4.350 -0.000 0.000 0.293 118 T C -0.017 174.928 174.700 0.408 0.000 0.964 118 T CA -0.044 62.238 62.100 0.303 0.000 1.085 118 T CB 0.579 69.572 68.868 0.208 0.000 0.921 118 T HN 1.130 nan 8.240 nan 0.000 0.502 119 Y N 5.686 126.099 120.300 0.189 0.000 2.326 119 Y HA 0.513 5.063 4.550 -0.000 0.000 0.333 119 Y C -0.557 175.279 175.900 -0.107 0.000 1.240 119 Y CA -1.268 56.733 58.100 -0.166 0.000 1.365 119 Y CB 0.473 38.808 38.460 -0.208 0.000 1.289 119 Y HN 0.684 nan 8.280 nan 0.000 0.548 120 F N 3.755 123.079 119.950 -1.043 0.000 2.591 120 F HA 0.567 5.094 4.527 -0.000 0.000 0.309 120 F C -1.951 173.036 175.800 -1.356 0.000 1.098 120 F CA -1.215 56.200 58.000 -0.975 0.000 0.937 120 F CB 1.397 39.861 39.000 -0.894 0.000 1.250 120 F HN 0.465 nan 8.300 nan 0.000 0.447 121 N N 3.646 121.758 118.700 -0.980 0.000 2.425 121 N HA 0.507 5.247 4.740 -0.000 0.000 0.289 121 N C -2.593 172.661 175.510 -0.427 0.000 1.074 121 N CA -0.615 51.928 53.050 -0.845 0.000 0.905 121 N CB 2.047 40.115 38.487 -0.698 0.000 1.586 121 N HN 0.967 nan 8.380 nan 0.000 0.490 122 L N 4.517 125.531 121.223 -0.349 0.000 2.313 122 L HA 0.712 5.052 4.340 -0.000 0.000 0.273 122 L C -2.693 174.141 176.870 -0.060 0.000 1.028 122 L CA -1.735 53.019 54.840 -0.143 0.000 0.871 122 L CB 1.161 43.161 42.059 -0.097 0.000 1.242 122 L HN 0.508 nan 8.230 nan 0.000 0.434 123 P HA 0.357 nan 4.420 nan 0.000 0.287 123 P C -0.770 176.558 177.300 0.047 0.000 1.281 123 P CA 0.031 63.137 63.100 0.010 0.000 0.781 123 P CB 0.853 32.557 31.700 0.007 0.000 0.903 124 I N 3.019 123.635 120.570 0.077 0.000 2.307 124 I HA 0.180 4.350 4.170 -0.000 0.000 0.289 124 I C 1.489 177.664 176.117 0.096 0.000 1.021 124 I CA -0.027 61.329 61.300 0.093 0.000 1.224 124 I CB 1.283 39.357 38.000 0.124 0.000 1.376 124 I HN 0.446 nan 8.210 nan 0.000 0.470 125 E N 4.927 125.171 120.200 0.074 0.000 2.190 125 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 125 E C 0.192 176.836 176.600 0.074 0.000 0.978 125 E CA 0.469 56.912 56.400 0.071 0.000 0.839 125 E CB 0.479 30.210 29.700 0.051 0.000 0.787 125 E HN 0.642 nan 8.360 nan 0.000 0.473 126 N N -0.652 118.084 118.700 0.060 0.000 2.542 126 N HA 0.411 5.150 4.740 -0.000 0.000 0.288 126 N C -1.097 174.427 175.510 0.023 0.000 1.115 126 N CA 0.395 53.470 53.050 0.042 0.000 0.924 126 N CB 1.787 40.292 38.487 0.030 0.000 1.526 126 N HN 0.222 nan 8.380 nan 0.000 0.515 127 G N 0.750 109.547 108.800 -0.005 0.000 2.359 127 G HA2 0.316 4.276 3.960 -0.000 0.000 0.314 127 G HA3 0.316 4.276 3.960 -0.000 0.000 0.314 127 G C -2.584 172.285 174.900 -0.050 0.000 1.364 127 G CA -0.888 44.200 45.100 -0.020 0.000 0.978 127 G HN 0.443 nan 8.290 nan 0.000 0.615 128 L N 0.048 121.245 121.223 -0.043 0.000 2.408 128 L HA 0.644 4.984 4.340 -0.000 0.000 0.268 128 L C 0.294 177.182 176.870 0.030 0.000 0.986 128 L CA -0.809 54.002 54.840 -0.047 0.000 0.820 128 L CB 1.826 43.827 42.059 -0.097 0.000 1.303 128 L HN 0.621 nan 8.230 nan 0.000 0.411 129 I N 3.300 123.915 120.570 0.076 0.000 2.421 129 I HA 0.068 4.237 4.170 -0.000 0.000 0.291 129 I C 0.834 177.004 176.117 0.088 0.000 1.089 129 I CA 0.240 61.569 61.300 0.048 0.000 1.354 129 I CB 1.047 39.068 38.000 0.035 0.000 1.413 129 I HN 0.319 nan 8.210 nan 0.000 0.513 130 V N 6.331 126.297 119.914 0.088 0.000 3.483 130 V HA 0.485 4.605 4.120 -0.000 0.000 0.301 130 V C 0.538 176.738 176.094 0.176 0.000 1.389 130 V CA 0.553 62.938 62.300 0.140 0.000 1.101 130 V CB 0.196 32.065 31.823 0.077 0.000 0.971 130 V HN 0.908 nan 8.190 nan 0.000 0.434 131 G N -0.759 108.147 108.800 0.177 0.000 2.442 131 G HA2 0.423 4.383 3.960 -0.000 0.000 0.296 131 G HA3 0.423 4.383 3.960 -0.000 0.000 0.296 131 G C -1.635 173.406 174.900 0.235 0.000 1.564 131 G CA -0.594 44.696 45.100 0.316 0.000 0.828 131 G HN -0.039 nan 8.290 nan 0.000 0.571 132 F N 0.461 120.781 119.950 0.616 0.000 2.523 132 F HA 0.846 5.373 4.527 -0.000 0.000 0.329 132 F C 0.539 176.540 175.800 0.334 0.000 1.061 132 F CA -0.673 57.612 58.000 0.475 0.000 0.967 132 F CB 2.690 42.142 39.000 0.753 0.000 1.218 132 F HN 0.511 nan 8.300 nan 0.000 0.480 133 K N 0.616 121.067 120.400 0.084 0.000 2.508 133 K HA 0.809 5.129 4.320 -0.000 0.000 0.260 133 K C -1.054 174.948 176.600 -0.996 0.000 0.949 133 K CA -0.609 55.470 56.287 -0.346 0.000 0.834 133 K CB 2.468 34.755 32.500 -0.355 0.000 1.365 133 K HN 0.883 nan 8.250 nan 0.000 0.437 134 G N 1.907 109.643 108.800 -1.774 0.000 2.342 134 G HA2 0.327 4.287 3.960 -0.000 0.000 0.297 134 G HA3 0.327 4.287 3.960 -0.000 0.000 0.297 134 G C -1.887 172.079 174.900 -1.557 0.000 1.313 134 G CA -0.976 43.195 45.100 -1.548 0.000 0.830 134 G HN 0.493 nan 8.290 nan 0.000 0.506 135 R N -0.226 119.870 120.500 -0.673 0.000 2.534 135 R HA 0.711 5.050 4.340 -0.000 0.000 0.301 135 R C -1.137 175.239 176.300 0.127 0.000 0.961 135 R CA -0.633 55.315 56.100 -0.253 0.000 0.871 135 R CB 2.280 32.486 30.300 -0.156 0.000 1.170 135 R HN 0.434 nan 8.270 nan 0.000 0.446 136 T N 0.783 115.542 114.554 0.341 0.000 2.876 136 T HA 0.555 4.904 4.350 -0.000 0.000 0.289 136 T C 0.122 174.928 174.700 0.178 0.000 1.014 136 T CA -0.437 61.843 62.100 0.298 0.000 0.986 136 T CB 2.018 71.093 68.868 0.345 0.000 1.021 136 T HN 0.785 nan 8.240 nan 0.000 0.458 137 G N 1.128 110.003 108.800 0.125 0.000 2.506 137 G HA2 0.220 4.180 3.960 -0.000 0.000 0.188 137 G HA3 0.220 4.180 3.960 -0.000 0.000 0.188 137 G C 0.130 175.072 174.900 0.070 0.000 1.780 137 G CA -0.053 45.101 45.100 0.090 0.000 0.727 137 G HN 0.566 nan 8.290 nan 0.000 0.784 138 D N -0.466 119.971 120.400 0.062 0.000 2.388 138 D HA 0.292 4.932 4.640 -0.000 0.000 0.208 138 D C 0.824 177.134 176.300 0.018 0.000 1.035 138 D CA 0.312 54.330 54.000 0.030 0.000 0.875 138 D CB 0.875 41.697 40.800 0.037 0.000 0.984 138 D HN -0.005 nan 8.370 nan 0.000 0.508 139 L N -0.385 120.880 121.223 0.070 0.000 2.225 139 L HA 0.429 4.769 4.340 -0.000 0.000 0.257 139 L C -0.572 176.374 176.870 0.127 0.000 1.101 139 L CA -0.924 53.967 54.840 0.085 0.000 1.073 139 L CB -0.176 41.966 42.059 0.138 0.000 1.627 139 L HN -0.177 nan 8.230 nan 0.000 0.518 140 L N 0.839 122.151 121.223 0.148 0.000 2.288 140 L HA 0.322 4.662 4.340 -0.000 0.000 0.283 140 L C 0.538 177.472 176.870 0.107 0.000 1.072 140 L CA 0.266 55.203 54.840 0.161 0.000 0.862 140 L CB -0.168 41.990 42.059 0.165 0.000 1.245 140 L HN 0.435 nan 8.230 nan 0.000 0.432 141 D N 3.013 123.465 120.400 0.086 0.000 2.117 141 D HA 0.095 4.735 4.640 -0.000 0.000 0.197 141 D C 0.436 176.735 176.300 -0.001 0.000 0.987 141 D CA 1.791 55.820 54.000 0.047 0.000 0.829 141 D CB 0.218 41.037 40.800 0.031 0.000 0.961 141 D HN 0.631 nan 8.370 nan 0.000 0.460 142 A N -0.788 121.997 122.820 -0.059 0.000 2.609 142 A HA 0.695 5.015 4.320 -0.000 0.000 0.291 142 A C -1.681 175.786 177.584 -0.195 0.000 1.096 142 A CA -0.598 51.364 52.037 -0.125 0.000 0.684 142 A CB 1.308 20.206 19.000 -0.170 0.000 1.282 142 A HN 0.093 nan 8.150 nan 0.000 0.412 143 I N 0.127 120.580 120.570 -0.196 0.000 2.686 143 I HA 0.718 4.888 4.170 -0.000 0.000 0.295 143 I C 0.127 176.157 176.117 -0.145 0.000 1.114 143 I CA -0.229 60.951 61.300 -0.200 0.000 1.038 143 I CB 2.200 40.125 38.000 -0.125 0.000 1.238 143 I HN 0.972 nan 8.210 nan 0.000 0.420 144 G N 6.498 115.184 108.800 -0.190 0.000 2.816 144 G HA2 0.785 4.745 3.960 -0.000 0.000 0.288 144 G HA3 0.785 4.745 3.960 -0.000 0.000 0.288 144 G C -1.601 173.217 174.900 -0.136 0.000 1.334 144 G CA -0.617 44.347 45.100 -0.227 0.000 0.978 144 G HN 0.545 nan 8.290 nan 0.000 0.493 145 I N -0.088 120.347 120.570 -0.225 0.000 2.722 145 I HA 0.311 4.481 4.170 -0.000 0.000 0.295 145 I C -1.130 174.794 176.117 -0.321 0.000 1.161 145 I CA -0.931 60.214 61.300 -0.258 0.000 1.032 145 I CB 2.756 40.723 38.000 -0.055 0.000 1.244 145 I HN 0.396 nan 8.210 nan 0.000 0.421 146 H N 6.601 125.620 119.070 -0.086 0.000 2.457 146 H HA 0.632 5.188 4.556 -0.000 0.000 0.335 146 H C -0.811 174.489 175.328 -0.047 0.000 1.115 146 H CA -0.340 55.675 56.048 -0.056 0.000 1.219 146 H CB 1.899 31.636 29.762 -0.043 0.000 1.471 146 H HN 0.377 nan 8.280 nan 0.000 0.491 147 M N 1.304 120.959 119.600 0.091 0.000 2.644 147 M HA 0.479 4.959 4.480 -0.000 0.000 0.304 147 M C -0.502 175.814 176.300 0.026 0.000 1.215 147 M CA -0.733 54.595 55.300 0.047 0.000 0.871 147 M CB 2.601 35.224 32.600 0.038 0.000 1.740 147 M HN 0.688 nan 8.290 nan 0.000 0.464 148 S N 0.386 116.091 115.700 0.009 0.000 2.595 148 S HA 0.652 5.122 4.470 -0.000 0.000 0.270 148 S C -1.327 173.261 174.600 -0.021 0.000 1.145 148 S CA -1.202 56.993 58.200 -0.008 0.000 0.825 148 S CB 0.939 64.129 63.200 -0.016 0.000 1.107 148 S HN 0.459 nan 8.310 nan 0.000 0.461 149 L N 0.000 121.208 121.223 -0.026 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 -0.036 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