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 1j4t_1_D 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 0.000 174.534 174.600 -0.110 0.000 1.055 2 S CA 0.000 58.144 58.200 -0.094 0.000 1.107 2 S CB 0.000 63.141 63.200 -0.099 0.000 0.593 3 Q N 0.330 120.071 119.800 -0.099 0.000 2.576 3 Q HA 0.875 5.215 4.340 -0.000 0.000 0.249 3 Q C -0.935 174.995 176.000 -0.116 0.000 1.041 3 Q CA -0.946 54.791 55.803 -0.109 0.000 0.928 3 Q CB 1.880 30.573 28.738 -0.075 0.000 1.302 3 Q HN 0.768 nan 8.270 nan 0.000 0.504 4 T N -0.208 114.279 114.554 -0.111 0.000 2.982 4 T HA 0.369 4.719 4.350 -0.000 0.000 0.321 4 T C -0.858 173.832 174.700 -0.017 0.000 1.229 4 T CA -0.717 61.332 62.100 -0.084 0.000 1.044 4 T CB 1.027 69.802 68.868 -0.155 0.000 1.184 4 T HN 0.570 nan 8.240 nan 0.000 0.477 5 I N 4.000 124.572 120.570 0.003 0.000 2.821 5 I HA 0.062 4.232 4.170 -0.000 0.000 0.294 5 I C 0.408 176.563 176.117 0.063 0.000 1.210 5 I CA 0.916 62.227 61.300 0.018 0.000 1.430 5 I CB 0.599 38.606 38.000 0.011 0.000 1.356 5 I HN 0.579 nan 8.210 nan 0.000 0.563 6 T N 6.303 120.884 114.554 0.046 0.000 2.791 6 T HA 0.449 4.799 4.350 -0.000 0.000 0.288 6 T C -0.166 174.475 174.700 -0.098 0.000 0.999 6 T CA -0.461 61.657 62.100 0.029 0.000 0.952 6 T CB 1.600 70.509 68.868 0.069 0.000 0.938 6 T HN 0.191 nan 8.240 nan 0.000 0.444 7 V N 2.577 122.404 119.914 -0.145 0.000 2.975 7 V HA 0.905 5.025 4.120 -0.000 0.000 0.318 7 V C 0.891 176.679 176.094 -0.511 0.000 1.077 7 V CA 0.615 62.783 62.300 -0.220 0.000 1.000 7 V CB 1.461 33.241 31.823 -0.072 0.000 1.066 7 V HN 1.294 nan 8.190 nan 0.000 0.452 8 G N 3.274 111.587 108.800 -0.813 0.000 2.750 8 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.228 8 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.228 8 G C -0.318 173.937 174.900 -1.076 0.000 1.367 8 G CA -0.096 44.020 45.100 -1.640 0.000 0.871 8 G HN 1.214 nan 8.290 nan 0.000 0.560 9 S N -0.428 114.694 115.700 -0.964 0.000 2.616 9 S HA 0.503 4.973 4.470 -0.000 0.000 0.276 9 S C -1.075 173.099 174.600 -0.711 0.000 1.159 9 S CA -0.561 57.280 58.200 -0.598 0.000 1.000 9 S CB 0.868 63.825 63.200 -0.406 0.000 1.117 9 S HN 0.660 nan 8.310 nan 0.000 0.464 10 W N 2.278 123.334 121.300 -0.408 0.000 2.529 10 W HA 0.639 5.298 4.660 -0.000 0.000 0.321 10 W C 0.710 177.067 176.519 -0.269 0.000 1.047 10 W CA -0.249 56.821 57.345 -0.458 0.000 1.216 10 W CB 1.521 30.349 29.460 -1.053 0.000 1.357 10 W HN 1.058 nan 8.180 nan 0.000 0.489 11 G N 1.223 110.066 108.800 0.071 0.000 2.204 11 G HA2 0.278 4.238 3.960 -0.000 0.000 0.153 11 G HA3 0.278 4.238 3.960 -0.000 0.000 0.153 11 G C -0.593 174.324 174.900 0.029 0.000 1.295 11 G CA -0.141 44.999 45.100 0.066 0.000 1.257 11 G HN 0.824 nan 8.290 nan 0.000 0.495 12 G N -1.002 107.802 108.800 0.007 0.000 2.975 12 G HA2 0.782 4.742 3.960 -0.000 0.000 0.291 12 G HA3 0.782 4.742 3.960 -0.000 0.000 0.291 12 G C -2.105 172.779 174.900 -0.026 0.000 1.334 12 G CA 0.314 45.414 45.100 0.001 0.000 0.843 12 G HN 0.730 nan 8.290 nan 0.000 0.548 13 P HA 0.193 nan 4.420 nan 0.000 0.261 13 P C 0.965 178.258 177.300 -0.011 0.000 1.268 13 P CA 0.327 63.412 63.100 -0.026 0.000 0.833 13 P CB 0.748 32.436 31.700 -0.019 0.000 1.231 14 G N 0.069 108.874 108.800 0.007 0.000 2.588 14 G HA2 0.465 4.425 3.960 -0.000 0.000 0.278 14 G HA3 0.465 4.425 3.960 -0.000 0.000 0.278 14 G C 0.209 175.122 174.900 0.021 0.000 1.307 14 G CA 0.245 45.357 45.100 0.019 0.000 1.016 14 G HN 0.409 nan 8.290 nan 0.000 0.503 15 G N -1.014 107.808 108.800 0.037 0.000 2.880 15 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.617 15 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.617 15 G C -0.165 174.764 174.900 0.048 0.000 1.493 15 G CA 0.135 45.266 45.100 0.053 0.000 0.916 15 G HN 0.881 nan 8.290 nan 0.000 0.553 16 N N -0.118 118.627 118.700 0.074 0.000 2.529 16 N HA 0.552 5.292 4.740 -0.000 0.000 0.278 16 N C 0.882 176.443 175.510 0.086 0.000 1.146 16 N CA 0.829 53.924 53.050 0.075 0.000 0.980 16 N CB 0.757 39.298 38.487 0.090 0.000 1.124 16 N HN 0.985 nan 8.380 nan 0.000 0.458 17 G N 0.739 109.568 108.800 0.049 0.000 2.476 17 G HA2 0.399 4.358 3.960 -0.000 0.000 0.269 17 G HA3 0.399 4.358 3.960 -0.000 0.000 0.269 17 G C -1.329 173.644 174.900 0.122 0.000 1.195 17 G CA -0.425 44.679 45.100 0.005 0.000 0.843 17 G HN 0.678 nan 8.290 nan 0.000 0.545 18 W N 1.071 122.345 121.300 -0.043 0.000 3.107 18 W HA 0.694 5.354 4.660 -0.000 0.000 0.331 18 W C -2.084 174.447 176.519 0.020 0.000 1.204 18 W CA -1.825 55.505 57.345 -0.025 0.000 1.184 18 W CB 1.787 31.141 29.460 -0.177 0.000 1.421 18 W HN 0.445 nan 8.180 nan 0.000 0.544 19 D N 1.994 122.677 120.400 0.471 0.000 2.575 19 D HA 0.189 4.829 4.640 -0.000 0.000 0.250 19 D C 0.307 176.987 176.300 0.634 0.000 1.279 19 D CA -0.293 53.951 54.000 0.407 0.000 0.925 19 D CB 1.715 42.666 40.800 0.250 0.000 1.261 19 D HN 0.699 nan 8.370 nan 0.000 0.567 20 E N 1.772 122.465 120.200 0.821 0.000 2.204 20 E HA 0.172 4.521 4.350 -0.000 0.000 0.194 20 E C 0.907 177.854 176.600 0.578 0.000 0.989 20 E CA 0.789 57.606 56.400 0.695 0.000 0.824 20 E CB 0.130 30.312 29.700 0.803 0.000 0.756 20 E HN 0.734 nan 8.360 nan 0.000 0.477 21 G N -0.071 109.016 108.800 0.478 0.000 2.479 21 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 21 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 21 G C -0.737 174.235 174.900 0.119 0.000 1.295 21 G CA -0.395 44.827 45.100 0.203 0.000 0.922 21 G HN 0.067 nan 8.290 nan 0.000 0.582 22 S N -0.597 114.950 115.700 -0.255 0.000 2.578 22 S HA 0.907 5.377 4.470 -0.000 0.000 0.283 22 S C -0.928 173.448 174.600 -0.374 0.000 1.195 22 S CA -0.295 57.761 58.200 -0.240 0.000 1.050 22 S CB 0.704 63.702 63.200 -0.336 0.000 1.012 22 S HN 0.677 nan 8.310 nan 0.000 0.511 23 Y N -0.237 119.885 120.300 -0.297 0.000 2.705 23 Y HA 0.274 4.824 4.550 -0.000 0.000 0.332 23 Y C 1.325 177.133 175.900 -0.154 0.000 1.221 23 Y CA -0.849 57.081 58.100 -0.284 0.000 1.059 23 Y CB 0.955 39.144 38.460 -0.453 0.000 1.298 23 Y HN 0.496 nan 8.280 nan 0.000 0.459 24 T N 0.232 114.829 114.554 0.071 0.000 3.055 24 T HA 0.372 4.722 4.350 -0.000 0.000 0.265 24 T C 0.380 175.136 174.700 0.093 0.000 1.111 24 T CA 1.267 63.399 62.100 0.053 0.000 1.118 24 T CB -0.259 68.643 68.868 0.055 0.000 0.909 24 T HN 0.926 nan 8.240 nan 0.000 0.501 25 G N -0.001 108.857 108.800 0.098 0.000 2.321 25 G HA2 0.479 4.439 3.960 -0.000 0.000 0.296 25 G HA3 0.479 4.439 3.960 -0.000 0.000 0.296 25 G C -2.159 172.807 174.900 0.109 0.000 1.287 25 G CA -0.995 44.174 45.100 0.115 0.000 0.846 25 G HN 0.193 nan 8.290 nan 0.000 0.508 26 I N 0.675 121.314 120.570 0.115 0.000 2.447 26 I HA 0.412 4.581 4.170 -0.000 0.000 0.287 26 I C 0.940 177.047 176.117 -0.017 0.000 1.023 26 I CA -0.762 60.596 61.300 0.097 0.000 1.083 26 I CB 2.381 40.503 38.000 0.203 0.000 1.245 26 I HN 0.607 nan 8.210 nan 0.000 0.434 27 R N 2.882 123.302 120.500 -0.134 0.000 2.087 27 R HA 0.207 4.547 4.340 -0.000 0.000 0.213 27 R C 0.419 176.658 176.300 -0.102 0.000 1.137 27 R CA 0.390 56.437 56.100 -0.089 0.000 1.022 27 R CB 0.415 30.628 30.300 -0.144 0.000 0.920 27 R HN 0.550 nan 8.270 nan 0.000 0.451 28 Q N 0.331 120.014 119.800 -0.196 0.000 2.423 28 Q HA 0.535 4.875 4.340 -0.000 0.000 0.278 28 Q C -1.647 174.129 176.000 -0.373 0.000 1.097 28 Q CA -0.539 55.111 55.803 -0.255 0.000 0.809 28 Q CB 2.243 30.850 28.738 -0.218 0.000 1.391 28 Q HN 0.054 nan 8.270 nan 0.000 0.428 29 I N 2.114 122.410 120.570 -0.457 0.000 2.533 29 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 29 I C -1.026 174.744 176.117 -0.578 0.000 1.056 29 I CA -0.582 60.358 61.300 -0.600 0.000 1.057 29 I CB 2.298 39.859 38.000 -0.733 0.000 1.240 29 I HN 0.577 nan 8.210 nan 0.000 0.423 30 E N 6.684 126.517 120.200 -0.612 0.000 2.191 30 E HA 0.552 4.902 4.350 -0.000 0.000 0.263 30 E C -1.450 174.858 176.600 -0.485 0.000 0.881 30 E CA -0.766 55.358 56.400 -0.459 0.000 0.757 30 E CB 2.554 32.042 29.700 -0.354 0.000 1.147 30 E HN 0.351 nan 8.360 nan 0.000 0.414 31 L N -0.121 120.902 121.223 -0.332 0.000 2.283 31 L HA 0.781 5.121 4.340 -0.000 0.000 0.259 31 L C -0.359 176.540 176.870 0.048 0.000 1.027 31 L CA -0.827 53.917 54.840 -0.160 0.000 0.828 31 L CB 1.744 43.759 42.059 -0.072 0.000 1.380 31 L HN 0.382 nan 8.230 nan 0.000 0.425 32 S N -0.085 115.728 115.700 0.189 0.000 2.542 32 S HA 0.929 5.398 4.470 -0.000 0.000 0.293 32 S C -1.144 173.715 174.600 0.433 0.000 1.089 32 S CA -0.426 57.919 58.200 0.242 0.000 0.961 32 S CB 1.441 64.731 63.200 0.151 0.000 1.062 32 S HN 1.247 nan 8.310 nan 0.000 0.483 33 Y N -0.639 119.781 120.300 0.201 0.000 2.656 33 Y HA 0.772 5.322 4.550 0.000 0.000 0.334 33 Y C -0.124 175.611 175.900 -0.275 0.000 1.179 33 Y CA -1.055 57.120 58.100 0.124 0.000 1.050 33 Y CB 1.130 39.671 38.460 0.135 0.000 1.308 33 Y HN 0.764 nan 8.280 nan 0.000 0.456 34 K N -0.296 119.668 120.400 -0.727 0.000 3.172 34 K HA 0.116 4.436 4.320 -0.000 0.000 0.237 34 K C 0.263 176.557 176.600 -0.511 0.000 2.324 34 K CA 0.796 56.648 56.287 -0.725 0.000 1.521 34 K CB 0.374 32.236 32.500 -1.064 0.000 2.603 34 K HN 0.808 nan 8.250 nan 0.000 0.537 35 E N 0.141 120.062 120.200 -0.465 0.000 2.453 35 E HA 0.334 4.684 4.350 -0.000 0.000 0.211 35 E C -0.353 175.989 176.600 -0.430 0.000 0.897 35 E CA 0.104 56.291 56.400 -0.354 0.000 1.063 35 E CB 1.829 31.346 29.700 -0.305 0.000 1.080 35 E HN 0.273 nan 8.360 nan 0.000 0.512 36 A N 0.461 123.113 122.820 -0.279 0.000 2.569 36 A HA 0.582 4.902 4.320 -0.000 0.000 0.290 36 A C -1.313 176.397 177.584 0.210 0.000 1.136 36 A CA -0.745 51.235 52.037 -0.094 0.000 0.710 36 A CB 1.025 19.907 19.000 -0.197 0.000 1.303 36 A HN 0.006 nan 8.150 nan 0.000 0.413 37 I N 1.828 122.542 120.570 0.241 0.000 2.416 37 I HA 0.340 4.510 4.170 -0.000 0.000 0.288 37 I C 1.130 177.455 176.117 0.347 0.000 1.051 37 I CA 0.815 62.311 61.300 0.328 0.000 1.375 37 I CB 0.327 38.495 38.000 0.280 0.000 1.407 37 I HN 0.851 nan 8.210 nan 0.000 0.516 38 G N 5.002 114.034 108.800 0.387 0.000 2.529 38 G HA2 0.077 4.037 3.960 -0.000 0.000 0.220 38 G HA3 0.077 4.037 3.960 -0.000 0.000 0.220 38 G C 0.066 175.091 174.900 0.208 0.000 1.976 38 G CA -0.040 45.193 45.100 0.222 0.000 0.789 38 G HN 0.528 nan 8.290 nan 0.000 0.695 39 S N 0.223 116.015 115.700 0.152 0.000 2.549 39 S HA 0.425 4.895 4.470 -0.000 0.000 0.286 39 S C -1.210 173.490 174.600 0.166 0.000 1.314 39 S CA 0.186 58.451 58.200 0.108 0.000 1.062 39 S CB 0.532 63.741 63.200 0.016 0.000 0.865 39 S HN 0.286 nan 8.310 nan 0.000 0.498 40 F N 2.086 122.029 119.950 -0.012 0.000 2.617 40 F HA 0.478 5.005 4.527 -0.000 0.000 0.325 40 F C -0.410 175.278 175.800 -0.186 0.000 1.179 40 F CA -0.087 57.889 58.000 -0.039 0.000 0.965 40 F CB 1.266 40.342 39.000 0.127 0.000 1.232 40 F HN 0.543 nan 8.300 nan 0.000 0.461 41 S N 3.731 119.048 115.700 -0.638 0.000 2.579 41 S HA 0.821 5.291 4.470 -0.000 0.000 0.272 41 S C -1.362 172.845 174.600 -0.656 0.000 1.141 41 S CA -0.762 57.099 58.200 -0.564 0.000 0.843 41 S CB 2.045 64.953 63.200 -0.487 0.000 1.122 41 S HN 0.756 nan 8.310 nan 0.000 0.468 42 V N 0.977 120.556 119.914 -0.558 0.000 3.160 42 V HA 0.775 4.895 4.120 -0.000 0.000 0.310 42 V C -1.996 173.695 176.094 -0.671 0.000 1.181 42 V CA -0.855 61.044 62.300 -0.669 0.000 1.047 42 V CB 1.903 33.292 31.823 -0.724 0.000 1.068 42 V HN 0.889 nan 8.190 nan 0.000 0.441 43 I N 3.652 123.848 120.570 -0.624 0.000 2.439 43 I HA 0.537 4.706 4.170 -0.000 0.000 0.285 43 I C -1.094 174.772 176.117 -0.418 0.000 1.021 43 I CA -0.289 60.759 61.300 -0.420 0.000 1.091 43 I CB 1.691 39.529 38.000 -0.271 0.000 1.242 43 I HN 0.691 nan 8.210 nan 0.000 0.439 44 Y N 2.775 122.987 120.300 -0.146 0.000 2.593 44 Y HA 0.431 4.981 4.550 -0.000 0.000 0.330 44 Y C 0.175 175.989 175.900 -0.144 0.000 1.223 44 Y CA -0.834 57.175 58.100 -0.152 0.000 1.350 44 Y CB 0.575 38.905 38.460 -0.218 0.000 1.499 44 Y HN 0.401 nan 8.280 nan 0.000 0.554 45 D N 0.738 121.103 120.400 -0.059 0.000 2.274 45 D HA 0.284 4.924 4.640 -0.000 0.000 0.239 45 D C -1.488 174.823 176.300 0.019 0.000 1.104 45 D CA -0.371 53.477 54.000 -0.253 0.000 0.840 45 D CB 0.925 41.220 40.800 -0.841 0.000 1.100 45 D HN 0.397 nan 8.370 nan 0.000 0.477 46 L N 4.289 125.579 121.223 0.113 0.000 2.417 46 L HA 0.443 4.783 4.340 -0.000 0.000 0.258 46 L C -0.639 176.271 176.870 0.068 0.000 1.088 46 L CA -0.194 54.709 54.840 0.105 0.000 0.975 46 L CB -0.757 41.373 42.059 0.117 0.000 1.341 46 L HN 0.636 nan 8.230 nan 0.000 0.431 47 N N 3.530 122.268 118.700 0.064 0.000 2.726 47 N HA -0.160 4.580 4.740 -0.000 0.000 0.253 47 N C 0.687 176.271 175.510 0.123 0.000 1.059 47 N CA 0.637 53.737 53.050 0.083 0.000 0.701 47 N CB -1.037 37.475 38.487 0.042 0.000 0.899 47 N HN 1.101 nan 8.380 nan 0.000 0.548 48 G N 0.289 109.204 108.800 0.192 0.000 2.366 48 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.299 48 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.299 48 G C -0.609 174.388 174.900 0.162 0.000 1.020 48 G CA 0.780 46.028 45.100 0.246 0.000 1.026 48 G HN 0.691 nan 8.290 nan 0.000 0.512 49 D N -1.050 119.422 120.400 0.120 0.000 2.688 49 D HA 0.402 5.042 4.640 -0.000 0.000 0.210 49 D C -2.632 173.731 176.300 0.105 0.000 1.333 49 D CA -0.866 53.199 54.000 0.107 0.000 0.920 49 D CB 1.820 42.689 40.800 0.114 0.000 1.554 49 D HN -0.023 nan 8.370 nan 0.000 0.579 50 P HA 0.052 nan 4.420 nan 0.000 0.260 50 P C -1.180 176.183 177.300 0.105 0.000 1.172 50 P CA 0.308 63.430 63.100 0.037 0.000 0.760 50 P CB 0.129 31.824 31.700 -0.009 0.000 0.773 51 F N 3.350 123.301 119.950 0.002 0.000 2.477 51 F HA 0.356 4.883 4.527 0.000 0.000 0.335 51 F C -0.099 175.699 175.800 -0.003 0.000 1.130 51 F CA -0.606 57.425 58.000 0.051 0.000 0.948 51 F CB 1.168 40.271 39.000 0.173 0.000 1.154 51 F HN 0.179 nan 8.300 nan 0.000 0.439 52 S N 4.327 119.750 115.700 -0.462 0.000 2.400 52 S HA 0.550 5.020 4.470 -0.000 0.000 0.295 52 S C 0.397 174.876 174.600 -0.201 0.000 1.113 52 S CA -0.505 57.513 58.200 -0.304 0.000 1.064 52 S CB 0.596 63.618 63.200 -0.295 0.000 0.990 52 S HN 1.007 nan 8.310 nan 0.000 0.502 53 G N 3.589 112.339 108.800 -0.083 0.000 2.491 53 G HA2 0.416 4.376 3.960 -0.000 0.000 0.238 53 G HA3 0.416 4.376 3.960 -0.000 0.000 0.238 53 G C -2.646 172.170 174.900 -0.140 0.000 1.277 53 G CA -1.432 43.707 45.100 0.065 0.000 0.851 53 G HN 0.526 nan 8.290 nan 0.000 0.573 54 P HA -0.041 nan 4.420 nan 0.000 0.265 54 P C -0.188 176.721 177.300 -0.652 0.000 1.167 54 P CA 0.344 63.278 63.100 -0.278 0.000 0.760 54 P CB 0.359 31.978 31.700 -0.135 0.000 0.783 55 K N 3.394 123.489 120.400 -0.508 0.000 2.310 55 K HA 0.106 4.426 4.320 -0.000 0.000 0.290 55 K C 0.052 176.309 176.600 -0.572 0.000 1.077 55 K CA 0.052 56.025 56.287 -0.523 0.000 0.922 55 K CB 0.030 32.357 32.500 -0.288 0.000 1.057 55 K HN 0.510 nan 8.250 nan 0.000 0.479 56 H N 1.978 120.852 119.070 -0.327 0.000 2.565 56 H HA 0.084 4.640 4.556 -0.000 0.000 0.231 56 H C 0.140 175.388 175.328 -0.135 0.000 1.692 56 H CA -0.402 55.453 56.048 -0.322 0.000 1.269 56 H CB -0.568 28.750 29.762 -0.741 0.000 1.615 56 H HN 0.378 nan 8.280 nan 0.000 0.554 57 T N -0.476 114.057 114.554 -0.035 0.000 2.869 57 T HA 0.329 4.679 4.350 -0.000 0.000 0.295 57 T C 0.854 175.560 174.700 0.011 0.000 0.987 57 T CA -0.927 61.160 62.100 -0.021 0.000 1.109 57 T CB 1.472 70.307 68.868 -0.055 0.000 0.932 57 T HN 0.426 nan 8.240 nan 0.000 0.518 58 S N 2.014 117.714 115.700 0.001 0.000 2.617 58 S HA 0.416 4.886 4.470 -0.000 0.000 0.283 58 S C 0.529 175.089 174.600 -0.067 0.000 1.189 58 S CA -1.059 57.121 58.200 -0.033 0.000 1.036 58 S CB 1.427 64.572 63.200 -0.092 0.000 1.014 58 S HN 0.753 nan 8.310 nan 0.000 0.522 59 K N 0.821 121.175 120.400 -0.076 0.000 2.374 59 K HA 0.286 4.606 4.320 -0.000 0.000 0.196 59 K C -0.160 176.382 176.600 -0.096 0.000 1.023 59 K CA -0.032 56.215 56.287 -0.066 0.000 1.103 59 K CB -0.246 32.231 32.500 -0.038 0.000 0.848 59 K HN 0.568 nan 8.250 nan 0.000 0.528 60 L N 2.998 124.104 121.223 -0.195 0.000 2.439 60 L HA 0.112 4.452 4.340 -0.000 0.000 0.269 60 L C -1.740 175.061 176.870 -0.115 0.000 1.179 60 L CA -1.742 52.953 54.840 -0.242 0.000 0.828 60 L CB -0.172 41.526 42.059 -0.601 0.000 1.106 60 L HN -0.094 nan 8.230 nan 0.000 0.467 61 P HA -0.010 nan 4.420 nan 0.000 0.245 61 P C -1.212 176.312 177.300 0.374 0.000 1.670 61 P CA 0.330 63.524 63.100 0.156 0.000 1.146 61 P CB -0.314 31.462 31.700 0.127 0.000 1.954 62 Y N 0.774 121.047 120.300 -0.045 0.000 2.420 62 Y HA 0.436 4.986 4.550 -0.000 0.000 0.334 62 Y C 1.268 177.047 175.900 -0.202 0.000 1.094 62 Y CA -1.875 56.160 58.100 -0.108 0.000 1.126 62 Y CB 0.805 39.231 38.460 -0.056 0.000 1.217 62 Y HN 0.079 nan 8.280 nan 0.000 0.462 63 K N 1.420 121.616 120.400 -0.341 0.000 2.401 63 K HA 0.214 4.534 4.320 -0.000 0.000 0.278 63 K C -0.472 175.949 176.600 -0.299 0.000 1.018 63 K CA -0.340 55.698 56.287 -0.414 0.000 0.981 63 K CB -0.617 31.479 32.500 -0.672 0.000 0.933 63 K HN 0.784 nan 8.250 nan 0.000 0.477 64 N N 0.506 119.172 118.700 -0.058 0.000 2.419 64 N HA 0.418 5.157 4.740 -0.000 0.000 0.264 64 N C -0.828 174.771 175.510 0.148 0.000 1.031 64 N CA -0.319 52.761 53.050 0.050 0.000 0.951 64 N CB 1.797 40.291 38.487 0.011 0.000 1.101 64 N HN 0.480 nan 8.380 nan 0.000 0.488 65 V N 2.366 122.392 119.914 0.187 0.000 2.919 65 V HA 0.554 4.674 4.120 -0.000 0.000 0.316 65 V C -1.000 175.071 176.094 -0.038 0.000 1.077 65 V CA -0.619 61.756 62.300 0.125 0.000 0.977 65 V CB 1.867 33.752 31.823 0.103 0.000 1.039 65 V HN 0.559 nan 8.190 nan 0.000 0.441 66 K N 4.669 125.046 120.400 -0.038 0.000 2.426 66 K HA 0.633 4.953 4.320 -0.000 0.000 0.254 66 K C -1.315 175.216 176.600 -0.115 0.000 0.936 66 K CA -0.234 55.983 56.287 -0.116 0.000 0.801 66 K CB 1.969 34.423 32.500 -0.078 0.000 1.139 66 K HN 0.586 nan 8.250 nan 0.000 0.424 67 I N 2.204 122.598 120.570 -0.292 0.000 2.339 67 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 67 I C -0.281 175.598 176.117 -0.397 0.000 0.994 67 I CA -0.466 60.533 61.300 -0.502 0.000 1.191 67 I CB 1.530 38.977 38.000 -0.922 0.000 1.343 67 I HN 0.498 nan 8.210 nan 0.000 0.458 68 E N 5.774 125.858 120.200 -0.193 0.000 2.165 68 E HA 0.466 4.816 4.350 -0.000 0.000 0.266 68 E C -1.427 175.174 176.600 0.001 0.000 0.889 68 E CA -0.856 55.497 56.400 -0.079 0.000 0.756 68 E CB 1.764 31.476 29.700 0.020 0.000 1.131 68 E HN 0.287 nan 8.360 nan 0.000 0.411 69 L N 2.754 123.976 121.223 -0.003 0.000 2.322 69 L HA 0.326 4.666 4.340 -0.000 0.000 0.279 69 L C 0.751 177.709 176.870 0.147 0.000 1.036 69 L CA -0.273 54.623 54.840 0.093 0.000 0.807 69 L CB 0.990 43.104 42.059 0.092 0.000 1.226 69 L HN 0.558 nan 8.230 nan 0.000 0.433 70 K N 3.962 124.454 120.400 0.154 0.000 2.737 70 K HA 0.117 4.437 4.320 -0.000 0.000 0.251 70 K C -0.166 176.534 176.600 0.168 0.000 1.280 70 K CA -0.210 56.159 56.287 0.136 0.000 1.219 70 K CB -1.430 31.125 32.500 0.092 0.000 1.587 70 K HN 0.442 nan 8.250 nan 0.000 0.279 71 F N 1.389 121.390 119.950 0.084 0.000 2.518 71 F HA 0.320 4.847 4.527 -0.000 0.000 0.359 71 F C -1.254 174.600 175.800 0.089 0.000 1.118 71 F CA -1.799 56.264 58.000 0.105 0.000 1.287 71 F CB 1.355 40.411 39.000 0.093 0.000 1.132 71 F HN 0.235 nan 8.300 nan 0.000 0.587 72 P HA -0.052 nan 4.420 nan 0.000 0.227 72 P C 0.832 178.058 177.300 -0.124 0.000 1.161 72 P CA 0.893 63.522 63.100 -0.786 0.000 0.788 72 P CB 0.163 31.423 31.700 -0.733 0.000 0.822 73 D N -0.043 120.330 120.400 -0.045 0.000 2.178 73 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 73 D C 0.740 177.111 176.300 0.117 0.000 0.980 73 D CA 0.992 55.029 54.000 0.061 0.000 0.842 73 D CB 0.137 40.949 40.800 0.021 0.000 0.948 73 D HN 0.359 nan 8.370 nan 0.000 0.472 74 E N 0.197 120.474 120.200 0.129 0.000 2.113 74 E HA 0.308 4.658 4.350 -0.000 0.000 0.273 74 E C -1.154 175.571 176.600 0.208 0.000 0.924 74 E CA -0.525 55.926 56.400 0.084 0.000 0.764 74 E CB 0.569 30.329 29.700 0.100 0.000 1.104 74 E HN -0.092 nan 8.360 nan 0.000 0.406 75 F N 2.253 122.286 119.950 0.139 0.000 2.576 75 F HA 0.461 4.988 4.527 -0.000 0.000 0.313 75 F C -1.118 174.780 175.800 0.163 0.000 1.078 75 F CA -1.680 56.416 58.000 0.159 0.000 0.921 75 F CB 0.441 39.533 39.000 0.154 0.000 1.232 75 F HN 0.136 nan 8.300 nan 0.000 0.459 76 L N 2.466 123.900 121.223 0.350 0.000 2.601 76 L HA 0.037 4.377 4.340 -0.000 0.000 0.277 76 L C 1.139 178.190 176.870 0.301 0.000 1.219 76 L CA 0.560 55.581 54.840 0.301 0.000 0.915 76 L CB -0.101 42.168 42.059 0.351 0.000 1.160 76 L HN 0.977 nan 8.230 nan 0.000 0.494 77 E N 0.818 121.137 120.200 0.198 0.000 2.548 77 E HA 0.295 4.645 4.350 -0.000 0.000 0.206 77 E C 0.139 176.836 176.600 0.161 0.000 1.005 77 E CA -0.243 56.271 56.400 0.189 0.000 0.951 77 E CB 0.693 30.448 29.700 0.090 0.000 1.035 77 E HN 0.406 nan 8.360 nan 0.000 0.470 78 S N -0.443 115.365 115.700 0.180 0.000 2.595 78 S HA 0.543 5.013 4.470 -0.000 0.000 0.270 78 S C -2.022 172.660 174.600 0.137 0.000 1.145 78 S CA -0.567 57.710 58.200 0.128 0.000 0.825 78 S CB 1.939 65.188 63.200 0.082 0.000 1.107 78 S HN 0.125 nan 8.310 nan 0.000 0.461 79 V N 2.612 122.540 119.914 0.024 0.000 2.737 79 V HA 0.657 4.777 4.120 -0.000 0.000 0.298 79 V C -0.759 175.176 176.094 -0.265 0.000 1.163 79 V CA -0.672 61.581 62.300 -0.079 0.000 0.925 79 V CB 1.474 33.353 31.823 0.093 0.000 1.037 79 V HN 0.995 nan 8.190 nan 0.000 0.433 80 S N 1.974 117.371 115.700 -0.506 0.000 2.661 80 S HA 1.057 5.527 4.470 -0.000 0.000 0.285 80 S C -0.034 173.840 174.600 -1.210 0.000 1.138 80 S CA -0.272 57.411 58.200 -0.861 0.000 0.855 80 S CB 2.569 65.528 63.200 -0.403 0.000 1.136 80 S HN 1.595 nan 8.310 nan 0.000 0.484 81 G N -0.427 107.491 108.800 -1.471 0.000 2.364 81 G HA2 0.533 4.493 3.960 -0.000 0.000 0.286 81 G HA3 0.533 4.493 3.960 -0.000 0.000 0.286 81 G C -2.639 171.821 174.900 -0.732 0.000 1.241 81 G CA -0.601 43.928 45.100 -0.952 0.000 0.887 81 G HN 0.590 nan 8.290 nan 0.000 0.484 82 Y N -0.642 119.575 120.300 -0.138 0.000 2.401 82 Y HA 0.635 5.185 4.550 0.000 0.000 0.330 82 Y C -0.010 175.965 175.900 0.125 0.000 1.071 82 Y CA -0.562 57.568 58.100 0.049 0.000 1.049 82 Y CB 2.720 41.193 38.460 0.022 0.000 1.239 82 Y HN 0.596 nan 8.280 nan 0.000 0.437 83 T N 2.127 116.835 114.554 0.256 0.000 2.797 83 T HA 0.856 5.206 4.350 -0.000 0.000 0.279 83 T C -0.337 174.478 174.700 0.192 0.000 0.991 83 T CA -0.246 61.987 62.100 0.223 0.000 0.979 83 T CB 0.657 69.655 68.868 0.218 0.000 0.943 83 T HN 0.987 nan 8.240 nan 0.000 0.444 84 G N 4.744 113.643 108.800 0.166 0.000 2.632 84 G HA2 0.617 4.577 3.960 -0.000 0.000 0.292 84 G HA3 0.617 4.577 3.960 -0.000 0.000 0.292 84 G C -3.453 171.540 174.900 0.155 0.000 1.465 84 G CA -1.125 44.066 45.100 0.152 0.000 0.824 84 G HN 0.565 nan 8.290 nan 0.000 0.509 85 P HA 0.384 nan 4.420 nan 0.000 0.272 85 P C -1.055 176.414 177.300 0.283 0.000 1.230 85 P CA -0.472 62.736 63.100 0.179 0.000 0.788 85 P CB 0.681 32.461 31.700 0.133 0.000 0.949 86 F N 1.601 121.598 119.950 0.080 0.000 2.347 86 F HA 0.293 4.820 4.527 -0.000 0.000 0.366 86 F C 1.180 177.021 175.800 0.069 0.000 1.107 86 F CA -0.663 57.387 58.000 0.084 0.000 1.058 86 F CB 0.514 39.579 39.000 0.109 0.000 1.236 86 F HN 0.168 nan 8.300 nan 0.000 0.456 87 S N 3.315 119.003 115.700 -0.019 0.000 2.447 87 S HA -0.058 4.412 4.470 -0.000 0.000 0.233 87 S C 2.073 176.407 174.600 -0.444 0.000 1.006 87 S CA 1.177 59.272 58.200 -0.175 0.000 0.957 87 S CB -0.013 63.165 63.200 -0.035 0.000 0.773 87 S HN 0.739 nan 8.310 nan 0.000 0.507 88 A N 1.109 123.297 122.820 -1.054 0.000 1.898 88 A HA 0.197 4.517 4.320 -0.000 0.000 0.214 88 A C 1.723 178.973 177.584 -0.556 0.000 1.183 88 A CA 0.675 52.255 52.037 -0.761 0.000 0.622 88 A CB -0.383 18.143 19.000 -0.790 0.000 0.824 88 A HN 0.449 nan 8.150 nan 0.000 0.444 89 L N -0.684 120.148 121.223 -0.651 0.000 2.650 89 L HA 0.166 4.506 4.340 -0.000 0.000 0.235 89 L C 1.242 178.045 176.870 -0.112 0.000 1.149 89 L CA 0.456 55.192 54.840 -0.173 0.000 0.887 89 L CB -0.906 41.199 42.059 0.076 0.000 1.021 89 L HN 0.562 nan 8.230 nan 0.000 0.441 90 A N 1.185 123.905 122.820 -0.166 0.000 2.578 90 A HA -0.174 4.146 4.320 -0.000 0.000 0.298 90 A C 0.659 178.234 177.584 -0.015 0.000 1.472 90 A CA 0.967 52.958 52.037 -0.077 0.000 0.734 90 A CB -2.232 16.735 19.000 -0.056 0.000 1.091 90 A HN 0.537 nan 8.150 nan 0.000 0.426 91 T N -2.062 112.504 114.554 0.020 0.000 2.841 91 T HA 0.759 5.109 4.350 -0.000 0.000 0.283 91 T C -1.143 173.591 174.700 0.057 0.000 1.000 91 T CA -1.127 61.004 62.100 0.050 0.000 0.977 91 T CB 2.386 71.306 68.868 0.086 0.000 0.979 91 T HN 0.199 nan 8.240 nan 0.000 0.446 92 P HA 0.078 nan 4.420 nan 0.000 0.221 92 P C 0.683 178.016 177.300 0.055 0.000 1.155 92 P CA 0.346 63.473 63.100 0.044 0.000 0.812 92 P CB 0.017 31.736 31.700 0.032 0.000 0.801 93 T N 2.214 116.802 114.554 0.057 0.000 2.913 93 T HA 0.282 4.632 4.350 -0.000 0.000 0.297 93 T C -2.402 172.346 174.700 0.079 0.000 1.029 93 T CA -0.979 61.156 62.100 0.058 0.000 1.104 93 T CB 0.470 69.365 68.868 0.046 0.000 0.964 93 T HN -0.039 nan 8.240 nan 0.000 0.532 94 P HA 0.335 nan 4.420 nan 0.000 0.271 94 P C -0.936 176.427 177.300 0.104 0.000 1.216 94 P CA -0.294 62.865 63.100 0.099 0.000 0.776 94 P CB 0.728 32.483 31.700 0.092 0.000 0.881 95 V N 3.011 123.004 119.914 0.131 0.000 3.155 95 V HA 0.412 4.532 4.120 -0.000 0.000 0.313 95 V C -0.545 175.632 176.094 0.139 0.000 1.162 95 V CA -1.071 61.309 62.300 0.134 0.000 1.048 95 V CB 2.617 34.544 31.823 0.174 0.000 1.092 95 V HN 0.282 nan 8.190 nan 0.000 0.447 96 V N 3.972 123.971 119.914 0.140 0.000 2.461 96 V HA 0.437 4.557 4.120 -0.000 0.000 0.275 96 V C 0.937 177.120 176.094 0.148 0.000 1.047 96 V CA -0.057 62.341 62.300 0.164 0.000 0.955 96 V CB 1.079 33.004 31.823 0.171 0.000 0.988 96 V HN 0.888 nan 8.190 nan 0.000 0.471 97 R N 4.039 124.628 120.500 0.148 0.000 2.087 97 R HA 0.233 4.573 4.340 -0.000 0.000 0.216 97 R C 0.919 177.278 176.300 0.099 0.000 1.114 97 R CA 1.143 57.297 56.100 0.089 0.000 1.002 97 R CB -0.342 30.002 30.300 0.073 0.000 0.903 97 R HN 0.763 nan 8.270 nan 0.000 0.445 98 S N 0.231 116.014 115.700 0.138 0.000 2.542 98 S HA 0.587 5.057 4.470 -0.000 0.000 0.293 98 S C -1.244 173.401 174.600 0.076 0.000 1.089 98 S CA -0.735 57.529 58.200 0.107 0.000 0.961 98 S CB 1.554 64.810 63.200 0.093 0.000 1.062 98 S HN -0.004 nan 8.310 nan 0.000 0.483 99 L N 3.256 124.533 121.223 0.090 0.000 2.404 99 L HA 0.623 4.963 4.340 -0.000 0.000 0.272 99 L C -0.227 176.623 176.870 -0.034 0.000 0.980 99 L CA 0.150 54.975 54.840 -0.025 0.000 0.836 99 L CB 1.745 43.887 42.059 0.138 0.000 1.238 99 L HN 1.015 nan 8.230 nan 0.000 0.408 100 T N 1.811 116.207 114.554 -0.263 0.000 2.815 100 T HA 0.569 4.919 4.350 -0.000 0.000 0.289 100 T C -0.625 173.946 174.700 -0.216 0.000 1.000 100 T CA -0.301 61.734 62.100 -0.109 0.000 0.958 100 T CB 0.117 68.942 68.868 -0.072 0.000 0.944 100 T HN 0.159 nan 8.240 nan 0.000 0.442 101 F N 3.674 123.783 119.950 0.264 0.000 2.334 101 F HA 0.421 4.948 4.527 -0.000 0.000 0.365 101 F C 1.090 177.052 175.800 0.269 0.000 1.124 101 F CA -0.999 57.154 58.000 0.254 0.000 1.166 101 F CB 0.714 39.857 39.000 0.238 0.000 1.355 101 F HN 0.390 nan 8.300 nan 0.000 0.532 102 K N 1.396 121.956 120.400 0.268 0.000 2.295 102 K HA 0.312 4.632 4.320 -0.000 0.000 0.270 102 K C 0.428 177.167 176.600 0.232 0.000 1.011 102 K CA -0.135 56.273 56.287 0.203 0.000 0.953 102 K CB 0.950 33.511 32.500 0.102 0.000 0.956 102 K HN 0.457 nan 8.250 nan 0.000 0.477 103 T N 0.029 114.692 114.554 0.180 0.000 2.927 103 T HA 0.108 4.458 4.350 -0.000 0.000 0.286 103 T C 1.118 175.808 174.700 -0.017 0.000 1.040 103 T CA -0.780 61.397 62.100 0.129 0.000 1.010 103 T CB 0.867 69.857 68.868 0.204 0.000 1.177 103 T HN 0.803 nan 8.240 nan 0.000 0.546 104 N N 1.015 119.606 118.700 -0.181 0.000 2.270 104 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 104 N C 1.445 176.836 175.510 -0.198 0.000 1.016 104 N CA 0.571 53.421 53.050 -0.334 0.000 0.870 104 N CB 0.085 37.997 38.487 -0.958 0.000 0.979 104 N HN 0.178 nan 8.380 nan 0.000 0.431 105 K N 0.028 120.349 120.400 -0.133 0.000 1.978 105 K HA 0.011 4.331 4.320 -0.000 0.000 0.214 105 K C 1.693 178.265 176.600 -0.046 0.000 1.049 105 K CA 2.008 58.254 56.287 -0.069 0.000 0.939 105 K CB -0.837 31.648 32.500 -0.025 0.000 0.721 105 K HN 0.548 nan 8.250 nan 0.000 0.441 106 G N -0.603 108.179 108.800 -0.030 0.000 3.942 106 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.219 106 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.219 106 G C -0.219 174.664 174.900 -0.029 0.000 0.869 106 G CA -0.479 44.606 45.100 -0.027 0.000 0.851 106 G HN 0.173 nan 8.290 nan 0.000 0.560 107 R N 0.684 121.163 120.500 -0.036 0.000 2.863 107 R HA 0.512 4.852 4.340 -0.000 0.000 0.273 107 R C 0.126 176.383 176.300 -0.072 0.000 1.057 107 R CA 1.116 57.153 56.100 -0.105 0.000 1.191 107 R CB 0.343 30.543 30.300 -0.167 0.000 1.104 107 R HN 0.269 nan 8.270 nan 0.000 0.519 108 T N -0.300 114.151 114.554 -0.171 0.000 3.293 108 T HA 0.333 4.683 4.350 -0.000 0.000 0.320 108 T C -1.100 173.536 174.700 -0.108 0.000 0.995 108 T CA -0.820 61.276 62.100 -0.007 0.000 1.041 108 T CB 0.442 69.312 68.868 0.004 0.000 1.058 108 T HN 0.304 nan 8.240 nan 0.000 0.453 109 F N 3.913 123.965 119.950 0.170 0.000 2.619 109 F HA 0.482 5.009 4.527 -0.000 0.000 0.350 109 F C 1.817 177.656 175.800 0.064 0.000 1.259 109 F CA -0.210 57.917 58.000 0.212 0.000 1.204 109 F CB -0.332 38.909 39.000 0.401 0.000 1.556 109 F HN 0.955 nan 8.300 nan 0.000 0.650 110 G N 3.252 112.001 108.800 -0.086 0.000 3.597 110 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.243 110 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.243 110 G C -2.427 172.199 174.900 -0.457 0.000 1.275 110 G CA -1.026 43.936 45.100 -0.230 0.000 0.878 110 G HN 0.330 nan 8.290 nan 0.000 0.611 111 P HA 0.032 nan 4.420 nan 0.000 0.261 111 P C -0.851 176.129 177.300 -0.534 0.000 1.165 111 P CA 0.854 63.768 63.100 -0.310 0.000 0.759 111 P CB 0.088 31.669 31.700 -0.199 0.000 0.772 112 Y N 2.236 122.455 120.300 -0.135 0.000 2.393 112 Y HA 0.590 5.140 4.550 -0.000 0.000 0.341 112 Y C 1.214 177.054 175.900 -0.101 0.000 0.988 112 Y CA 0.121 58.042 58.100 -0.298 0.000 1.078 112 Y CB 1.656 39.859 38.460 -0.429 0.000 1.203 112 Y HN 0.774 nan 8.280 nan 0.000 0.453 113 G N 2.343 111.230 108.800 0.145 0.000 2.829 113 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.628 113 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.628 113 G C -1.325 173.564 174.900 -0.018 0.000 1.412 113 G CA -0.980 44.179 45.100 0.097 0.000 0.864 113 G HN 0.553 nan 8.290 nan 0.000 0.544 114 D N 0.975 121.328 120.400 -0.078 0.000 2.390 114 D HA 0.250 4.890 4.640 -0.000 0.000 0.249 114 D C 0.945 177.127 176.300 -0.197 0.000 1.144 114 D CA 0.176 54.099 54.000 -0.129 0.000 0.880 114 D CB 0.932 41.651 40.800 -0.136 0.000 1.182 114 D HN 0.463 nan 8.370 nan 0.000 0.451 115 E N 1.691 121.698 120.200 -0.321 0.000 2.594 115 E HA 0.012 4.362 4.350 -0.000 0.000 0.300 115 E C -0.106 175.911 176.600 -0.972 0.000 1.568 115 E CA -0.040 55.927 56.400 -0.721 0.000 1.811 115 E CB -0.140 29.183 29.700 -0.629 0.000 1.458 115 E HN 0.485 nan 8.360 nan 0.000 0.470 116 E N -0.313 119.579 120.200 -0.515 0.000 2.199 116 E HA 0.667 5.017 4.350 -0.000 0.000 0.265 116 E C 0.229 176.847 176.600 0.030 0.000 0.882 116 E CA -1.005 55.241 56.400 -0.256 0.000 0.759 116 E CB 2.022 31.653 29.700 -0.116 0.000 1.148 116 E HN 0.134 nan 8.360 nan 0.000 0.412 117 G N 1.298 110.231 108.800 0.222 0.000 2.339 117 G HA2 0.036 3.996 3.960 -0.000 0.000 0.275 117 G HA3 0.036 3.996 3.960 -0.000 0.000 0.275 117 G C -1.036 174.064 174.900 0.333 0.000 1.323 117 G CA -0.590 44.679 45.100 0.283 0.000 0.927 117 G HN 0.495 nan 8.290 nan 0.000 0.486 118 T N 0.467 115.158 114.554 0.229 0.000 2.817 118 T HA 0.500 4.850 4.350 -0.000 0.000 0.293 118 T C -0.437 174.313 174.700 0.084 0.000 0.964 118 T CA -0.027 62.171 62.100 0.164 0.000 1.085 118 T CB 0.269 69.216 68.868 0.131 0.000 0.921 118 T HN 0.550 nan 8.240 nan 0.000 0.502 119 Y N 5.365 125.540 120.300 -0.207 0.000 2.397 119 Y HA 0.470 5.020 4.550 -0.000 0.000 0.335 119 Y C -0.449 175.287 175.900 -0.273 0.000 1.213 119 Y CA -1.460 56.326 58.100 -0.523 0.000 1.391 119 Y CB 0.264 38.477 38.460 -0.411 0.000 1.293 119 Y HN 0.562 nan 8.280 nan 0.000 0.557 120 F N 4.207 123.556 119.950 -1.002 0.000 2.578 120 F HA 0.584 5.111 4.527 -0.000 0.000 0.311 120 F C -1.941 173.071 175.800 -1.313 0.000 1.094 120 F CA -1.537 55.868 58.000 -0.992 0.000 0.923 120 F CB 1.478 39.934 39.000 -0.907 0.000 1.230 120 F HN 0.408 nan 8.300 nan 0.000 0.450 121 N N 3.905 122.183 118.700 -0.703 0.000 2.549 121 N HA 0.423 5.163 4.740 -0.000 0.000 0.290 121 N C -2.399 172.950 175.510 -0.269 0.000 1.122 121 N CA -0.427 52.266 53.050 -0.594 0.000 0.885 121 N CB 1.668 39.814 38.487 -0.568 0.000 1.455 121 N HN 0.916 nan 8.380 nan 0.000 0.521 122 L N 5.622 126.727 121.223 -0.197 0.000 2.426 122 L HA 0.658 4.998 4.340 -0.000 0.000 0.255 122 L C -2.408 174.464 176.870 0.004 0.000 1.080 122 L CA -1.669 53.142 54.840 -0.048 0.000 0.960 122 L CB 0.683 42.740 42.059 -0.003 0.000 1.326 122 L HN 0.401 nan 8.230 nan 0.000 0.441 123 P HA 0.224 nan 4.420 nan 0.000 0.282 123 P C -0.535 176.807 177.300 0.070 0.000 1.274 123 P CA 0.073 63.196 63.100 0.038 0.000 0.770 123 P CB 0.909 32.625 31.700 0.027 0.000 0.867 124 I N 2.885 123.514 120.570 0.098 0.000 2.331 124 I HA 0.175 4.345 4.170 -0.000 0.000 0.292 124 I C 1.661 177.846 176.117 0.113 0.000 0.998 124 I CA -0.098 61.270 61.300 0.113 0.000 1.267 124 I CB 1.474 39.562 38.000 0.148 0.000 1.386 124 I HN 0.412 nan 8.210 nan 0.000 0.476 125 E N 4.609 124.866 120.200 0.095 0.000 2.244 125 E HA 0.046 4.396 4.350 -0.000 0.000 0.196 125 E C 0.141 176.800 176.600 0.099 0.000 0.939 125 E CA 0.279 56.733 56.400 0.090 0.000 0.884 125 E CB 0.546 30.285 29.700 0.066 0.000 0.850 125 E HN 0.623 nan 8.360 nan 0.000 0.481 126 N N -0.266 118.483 118.700 0.082 0.000 2.454 126 N HA 0.481 5.221 4.740 -0.000 0.000 0.291 126 N C -1.227 174.312 175.510 0.048 0.000 1.079 126 N CA 0.547 53.636 53.050 0.065 0.000 0.893 126 N CB 1.959 40.473 38.487 0.044 0.000 1.512 126 N HN 0.318 nan 8.380 nan 0.000 0.497 127 G N 0.739 109.553 108.800 0.024 0.000 2.362 127 G HA2 0.220 4.180 3.960 -0.000 0.000 0.656 127 G HA3 0.220 4.180 3.960 -0.000 0.000 0.656 127 G C -2.334 172.566 174.900 -0.001 0.000 1.376 127 G CA -0.907 44.195 45.100 0.004 0.000 0.971 127 G HN 0.464 nan 8.290 nan 0.000 0.636 128 L N -0.121 121.094 121.223 -0.014 0.000 2.309 128 L HA 0.775 5.115 4.340 -0.000 0.000 0.261 128 L C 0.728 177.632 176.870 0.055 0.000 1.021 128 L CA -0.979 53.865 54.840 0.007 0.000 0.823 128 L CB 1.808 43.828 42.059 -0.066 0.000 1.366 128 L HN 0.711 nan 8.230 nan 0.000 0.423 129 I N 0.074 120.700 120.570 0.092 0.000 2.970 129 I HA 0.337 4.507 4.170 -0.000 0.000 0.310 129 I C 0.557 176.706 176.117 0.054 0.000 1.010 129 I CA -0.013 61.315 61.300 0.047 0.000 1.228 129 I CB 1.309 39.323 38.000 0.024 0.000 1.433 129 I HN 0.266 nan 8.210 nan 0.000 0.573 130 V N 1.473 121.406 119.914 0.031 0.000 3.968 130 V HA 0.338 4.458 4.120 -0.000 0.000 0.298 130 V C -0.067 176.058 176.094 0.051 0.000 1.699 130 V CA 0.511 62.852 62.300 0.069 0.000 1.282 130 V CB 0.844 32.690 31.823 0.038 0.000 0.994 130 V HN 0.950 nan 8.190 nan 0.000 0.402 131 G N -0.536 108.283 108.800 0.031 0.000 2.579 131 G HA2 0.546 4.506 3.960 -0.000 0.000 0.292 131 G HA3 0.546 4.506 3.960 -0.000 0.000 0.292 131 G C -2.042 172.880 174.900 0.037 0.000 1.484 131 G CA -0.428 44.747 45.100 0.124 0.000 0.813 131 G HN -0.081 nan 8.290 nan 0.000 0.515 132 F N 0.333 120.591 119.950 0.514 0.000 2.522 132 F HA 0.789 5.317 4.527 0.000 0.000 0.324 132 F C 0.465 176.443 175.800 0.296 0.000 1.077 132 F CA -0.664 57.581 58.000 0.407 0.000 0.944 132 F CB 2.909 42.304 39.000 0.658 0.000 1.175 132 F HN 0.521 nan 8.300 nan 0.000 0.468 133 K N 0.747 121.228 120.400 0.135 0.000 2.395 133 K HA 0.904 5.224 4.320 -0.000 0.000 0.245 133 K C -0.665 175.471 176.600 -0.774 0.000 1.017 133 K CA -0.665 55.453 56.287 -0.282 0.000 0.852 133 K CB 2.460 34.743 32.500 -0.361 0.000 1.311 133 K HN 0.844 nan 8.250 nan 0.000 0.452 134 G N 0.801 108.769 108.800 -1.387 0.000 2.321 134 G HA2 0.311 4.271 3.960 -0.000 0.000 0.296 134 G HA3 0.311 4.271 3.960 -0.000 0.000 0.296 134 G C -1.990 172.174 174.900 -1.226 0.000 1.287 134 G CA -0.924 43.268 45.100 -1.513 0.000 0.846 134 G HN 0.546 nan 8.290 nan 0.000 0.508 135 R N 0.160 120.205 120.500 -0.759 0.000 2.518 135 R HA 0.634 4.974 4.340 -0.000 0.000 0.296 135 R C -0.611 175.697 176.300 0.013 0.000 1.080 135 R CA -0.012 55.935 56.100 -0.255 0.000 0.922 135 R CB 1.490 31.681 30.300 -0.182 0.000 1.184 135 R HN 1.003 nan 8.270 nan 0.000 0.445 136 T N 0.040 114.742 114.554 0.247 0.000 2.908 136 T HA 0.799 5.149 4.350 -0.000 0.000 0.290 136 T C 0.225 175.032 174.700 0.179 0.000 1.034 136 T CA -0.225 62.041 62.100 0.277 0.000 1.010 136 T CB 2.186 71.295 68.868 0.402 0.000 1.068 136 T HN 0.544 nan 8.240 nan 0.000 0.481 137 G N 0.938 109.818 108.800 0.134 0.000 2.573 137 G HA2 0.296 4.256 3.960 -0.000 0.000 0.178 137 G HA3 0.296 4.256 3.960 -0.000 0.000 0.178 137 G C 0.080 175.027 174.900 0.079 0.000 1.706 137 G CA -0.146 45.011 45.100 0.095 0.000 0.760 137 G HN 0.604 nan 8.290 nan 0.000 0.778 138 D N -0.472 119.968 120.400 0.066 0.000 2.216 138 D HA 0.305 4.945 4.640 -0.000 0.000 0.208 138 D C 0.782 177.102 176.300 0.033 0.000 0.960 138 D CA 0.397 54.420 54.000 0.037 0.000 0.861 138 D CB 0.599 41.419 40.800 0.033 0.000 0.985 138 D HN 0.073 nan 8.370 nan 0.000 0.493 139 L N -0.742 120.530 121.223 0.082 0.000 2.348 139 L HA 0.487 4.827 4.340 -0.000 0.000 0.258 139 L C -1.478 175.490 176.870 0.162 0.000 1.208 139 L CA -1.117 53.787 54.840 0.107 0.000 1.241 139 L CB 0.577 42.730 42.059 0.156 0.000 1.742 139 L HN -0.141 nan 8.230 nan 0.000 0.544 140 L N 0.483 121.822 121.223 0.194 0.000 2.259 140 L HA 0.335 4.675 4.340 -0.000 0.000 0.288 140 L C 0.210 177.163 176.870 0.138 0.000 1.051 140 L CA 0.409 55.374 54.840 0.209 0.000 0.824 140 L CB 0.433 42.627 42.059 0.224 0.000 1.206 140 L HN 0.567 nan 8.230 nan 0.000 0.429 141 D N 3.226 123.686 120.400 0.099 0.000 2.162 141 D HA 0.225 4.865 4.640 -0.000 0.000 0.203 141 D C 0.129 176.436 176.300 0.013 0.000 0.967 141 D CA 1.464 55.500 54.000 0.059 0.000 0.840 141 D CB 0.287 41.111 40.800 0.040 0.000 0.972 141 D HN 0.622 nan 8.370 nan 0.000 0.482 142 A N -0.254 122.527 122.820 -0.064 0.000 2.604 142 A HA 0.636 4.956 4.320 -0.000 0.000 0.295 142 A C -1.404 176.053 177.584 -0.211 0.000 1.067 142 A CA -0.786 51.187 52.037 -0.107 0.000 0.683 142 A CB 1.036 19.947 19.000 -0.149 0.000 1.281 142 A HN 0.082 nan 8.150 nan 0.000 0.407 143 I N 0.111 120.589 120.570 -0.154 0.000 2.846 143 I HA 0.876 5.046 4.170 -0.000 0.000 0.307 143 I C 0.434 176.476 176.117 -0.125 0.000 1.053 143 I CA -1.035 60.151 61.300 -0.188 0.000 1.050 143 I CB 2.252 40.213 38.000 -0.065 0.000 1.239 143 I HN 0.811 nan 8.210 nan 0.000 0.439 144 G N 2.789 111.511 108.800 -0.130 0.000 2.660 144 G HA2 0.750 4.710 3.960 -0.000 0.000 0.294 144 G HA3 0.750 4.710 3.960 -0.000 0.000 0.294 144 G C -1.973 172.870 174.900 -0.095 0.000 1.369 144 G CA -0.563 44.404 45.100 -0.220 0.000 0.912 144 G HN 0.520 nan 8.290 nan 0.000 0.479 145 I N 0.443 120.917 120.570 -0.160 0.000 2.545 145 I HA 0.428 4.598 4.170 -0.000 0.000 0.292 145 I C -0.743 175.200 176.117 -0.290 0.000 1.040 145 I CA -0.868 60.321 61.300 -0.186 0.000 1.068 145 I CB 1.857 39.880 38.000 0.039 0.000 1.251 145 I HN 0.428 nan 8.210 nan 0.000 0.424 146 H N 7.558 126.564 119.070 -0.107 0.000 2.502 146 H HA 0.541 5.097 4.556 -0.000 0.000 0.327 146 H C -0.640 174.650 175.328 -0.064 0.000 1.099 146 H CA -0.097 55.907 56.048 -0.074 0.000 1.323 146 H CB 1.435 31.161 29.762 -0.060 0.000 1.450 146 H HN 0.449 nan 8.280 nan 0.000 0.502 147 M N 1.113 120.768 119.600 0.092 0.000 2.602 147 M HA 0.410 4.890 4.480 -0.000 0.000 0.312 147 M C -0.198 176.119 176.300 0.028 0.000 1.181 147 M CA -0.434 54.895 55.300 0.049 0.000 0.910 147 M CB 2.292 34.919 32.600 0.044 0.000 1.723 147 M HN 0.443 nan 8.290 nan 0.000 0.459 148 S N 0.651 116.359 115.700 0.014 0.000 2.688 148 S HA 0.743 5.212 4.470 -0.000 0.000 0.275 148 S C -1.737 172.855 174.600 -0.014 0.000 1.175 148 S CA -0.639 57.557 58.200 -0.006 0.000 0.818 148 S CB 1.895 65.085 63.200 -0.017 0.000 1.157 148 S HN 0.451 nan 8.310 nan 0.000 0.482 149 L N 0.000 121.209 121.223 -0.023 0.000 2.949 149 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 149 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 149 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502