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_A 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 0.000 174.533 174.600 -0.111 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 -0.248 119.492 119.800 -0.100 0.000 2.496 3 Q HA 0.873 5.213 4.340 -0.000 0.000 0.286 3 Q C -0.973 174.964 176.000 -0.105 0.000 1.103 3 Q CA -1.010 54.729 55.803 -0.107 0.000 0.813 3 Q CB 2.061 30.756 28.738 -0.071 0.000 1.444 3 Q HN 0.963 nan 8.270 nan 0.000 0.443 4 T N -2.137 112.355 114.554 -0.102 0.000 2.896 4 T HA 0.564 4.914 4.350 -0.000 0.000 0.297 4 T C -0.131 174.571 174.700 0.002 0.000 1.108 4 T CA -0.862 61.200 62.100 -0.063 0.000 1.004 4 T CB 0.836 69.646 68.868 -0.097 0.000 1.159 4 T HN 0.577 nan 8.240 nan 0.000 0.499 5 I N 2.173 122.751 120.570 0.013 0.000 2.598 5 I HA 0.203 4.373 4.170 -0.000 0.000 0.284 5 I C 0.249 176.401 176.117 0.057 0.000 1.140 5 I CA 0.404 61.716 61.300 0.020 0.000 1.420 5 I CB 0.611 38.618 38.000 0.011 0.000 1.387 5 I HN 0.701 nan 8.210 nan 0.000 0.553 6 T N 6.255 120.831 114.554 0.036 0.000 2.809 6 T HA 0.480 4.829 4.350 -0.000 0.000 0.284 6 T C -0.412 174.233 174.700 -0.092 0.000 0.992 6 T CA -0.406 61.697 62.100 0.005 0.000 0.957 6 T CB 1.732 70.625 68.868 0.041 0.000 0.942 6 T HN 0.192 nan 8.240 nan 0.000 0.439 7 V N 2.789 122.625 119.914 -0.130 0.000 2.769 7 V HA 0.877 4.997 4.120 -0.000 0.000 0.312 7 V C 0.764 176.619 176.094 -0.399 0.000 1.061 7 V CA 0.837 63.027 62.300 -0.184 0.000 0.931 7 V CB 1.504 33.306 31.823 -0.036 0.000 1.010 7 V HN 1.230 nan 8.190 nan 0.000 0.433 8 G N 5.800 114.180 108.800 -0.701 0.000 2.498 8 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.251 8 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.251 8 G C -2.249 172.181 174.900 -0.784 0.000 1.170 8 G CA -0.205 44.150 45.100 -1.242 0.000 0.944 8 G HN 0.799 nan 8.290 nan 0.000 0.567 9 P HA 0.286 nan 4.420 nan 0.000 0.269 9 P C -0.667 176.237 177.300 -0.660 0.000 1.209 9 P CA 0.190 62.949 63.100 -0.568 0.000 0.776 9 P CB 0.360 31.830 31.700 -0.382 0.000 0.876 10 W N 1.387 122.431 121.300 -0.426 0.000 2.475 10 W HA 0.513 5.173 4.660 -0.000 0.000 0.317 10 W C 0.643 176.921 176.519 -0.403 0.000 1.046 10 W CA 0.454 57.479 57.345 -0.534 0.000 1.215 10 W CB 1.943 30.709 29.460 -1.156 0.000 1.335 10 W HN 0.845 nan 8.180 nan 0.000 0.471 11 G N 1.193 109.953 108.800 -0.066 0.000 2.293 11 G HA2 0.250 4.210 3.960 -0.000 0.000 0.282 11 G HA3 0.250 4.210 3.960 -0.000 0.000 0.282 11 G C -0.711 174.168 174.900 -0.034 0.000 1.299 11 G CA -0.476 44.605 45.100 -0.032 0.000 1.018 11 G HN 0.683 nan 8.290 nan 0.000 0.478 12 G N -0.824 107.968 108.800 -0.012 0.000 2.552 12 G HA2 0.743 4.703 3.960 -0.000 0.000 0.318 12 G HA3 0.743 4.703 3.960 -0.000 0.000 0.318 12 G C -1.081 173.801 174.900 -0.031 0.000 1.240 12 G CA -0.311 44.783 45.100 -0.010 0.000 1.002 12 G HN 0.636 nan 8.290 nan 0.000 0.493 13 P HA 0.124 nan 4.420 nan 0.000 0.249 13 P C 1.041 178.335 177.300 -0.011 0.000 1.229 13 P CA 0.150 63.231 63.100 -0.031 0.000 0.788 13 P CB 0.341 32.025 31.700 -0.027 0.000 1.072 14 G N 0.096 108.902 108.800 0.009 0.000 2.683 14 G HA2 0.400 4.360 3.960 -0.000 0.000 0.260 14 G HA3 0.400 4.360 3.960 -0.000 0.000 0.260 14 G C 0.481 175.402 174.900 0.035 0.000 1.238 14 G CA 0.365 45.481 45.100 0.028 0.000 0.934 14 G HN 0.448 nan 8.290 nan 0.000 0.534 15 G N -0.509 108.323 108.800 0.053 0.000 2.645 15 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.246 15 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.246 15 G C -0.242 174.701 174.900 0.072 0.000 1.322 15 G CA 0.171 45.316 45.100 0.075 0.000 0.898 15 G HN 1.014 nan 8.290 nan 0.000 0.573 16 N N 0.053 118.821 118.700 0.113 0.000 2.362 16 N HA 0.570 5.310 4.740 -0.000 0.000 0.298 16 N C 0.444 176.036 175.510 0.138 0.000 1.048 16 N CA 0.019 53.140 53.050 0.118 0.000 0.858 16 N CB 1.709 40.281 38.487 0.143 0.000 1.218 16 N HN 0.932 nan 8.380 nan 0.000 0.488 17 G N 1.450 110.285 108.800 0.059 0.000 2.442 17 G HA2 0.330 4.290 3.960 -0.000 0.000 0.249 17 G HA3 0.330 4.290 3.960 -0.000 0.000 0.249 17 G C -0.773 174.192 174.900 0.107 0.000 1.263 17 G CA -0.519 44.562 45.100 -0.031 0.000 0.846 17 G HN 0.622 nan 8.290 nan 0.000 0.555 18 W N 1.274 122.573 121.300 -0.002 0.000 3.107 18 W HA 0.660 5.319 4.660 -0.000 0.000 0.331 18 W C -2.027 174.515 176.519 0.038 0.000 1.204 18 W CA -1.216 56.149 57.345 0.034 0.000 1.184 18 W CB 1.927 31.396 29.460 0.015 0.000 1.421 18 W HN 0.402 nan 8.180 nan 0.000 0.544 19 D N 1.426 122.099 120.400 0.456 0.000 2.736 19 D HA 0.137 4.776 4.640 -0.000 0.000 0.243 19 D C 0.022 176.647 176.300 0.542 0.000 1.304 19 D CA -0.269 53.962 54.000 0.385 0.000 0.934 19 D CB 1.614 42.549 40.800 0.225 0.000 1.382 19 D HN 0.243 nan 8.370 nan 0.000 0.571 20 D N 2.186 123.014 120.400 0.713 0.000 2.317 20 D HA 0.198 4.838 4.640 -0.000 0.000 0.211 20 D C 1.331 177.882 176.300 0.417 0.000 0.966 20 D CA 1.273 55.661 54.000 0.646 0.000 0.876 20 D CB 0.173 41.484 40.800 0.852 0.000 0.927 20 D HN 0.757 nan 8.370 nan 0.000 0.519 21 G N -0.358 108.611 108.800 0.281 0.000 2.587 21 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.212 21 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.212 21 G C -0.451 174.260 174.900 -0.315 0.000 1.327 21 G CA -0.305 44.727 45.100 -0.114 0.000 0.898 21 G HN 0.168 nan 8.290 nan 0.000 0.551 22 S N -0.455 114.833 115.700 -0.686 0.000 2.532 22 S HA 0.895 5.364 4.470 -0.000 0.000 0.301 22 S C -0.911 173.088 174.600 -1.001 0.000 1.083 22 S CA -0.321 57.507 58.200 -0.621 0.000 1.025 22 S CB 1.577 64.503 63.200 -0.457 0.000 1.056 22 S HN 0.619 nan 8.310 nan 0.000 0.494 23 Y N -0.308 119.822 120.300 -0.284 0.000 3.068 23 Y HA 0.379 4.929 4.550 -0.000 0.000 0.302 23 Y C 1.729 177.567 175.900 -0.103 0.000 1.610 23 Y CA -0.905 57.048 58.100 -0.245 0.000 1.078 23 Y CB 0.235 38.503 38.460 -0.320 0.000 1.418 23 Y HN 0.514 nan 8.280 nan 0.000 0.525 24 T N -0.512 114.130 114.554 0.146 0.000 3.051 24 T HA 0.440 4.790 4.350 -0.000 0.000 0.255 24 T C 0.356 175.172 174.700 0.193 0.000 1.085 24 T CA 0.928 63.104 62.100 0.127 0.000 1.109 24 T CB 0.021 68.968 68.868 0.131 0.000 0.921 24 T HN 0.888 nan 8.240 nan 0.000 0.488 25 G N 0.230 109.153 108.800 0.206 0.000 2.321 25 G HA2 0.515 4.475 3.960 -0.000 0.000 0.296 25 G HA3 0.515 4.475 3.960 -0.000 0.000 0.296 25 G C -2.167 172.852 174.900 0.198 0.000 1.287 25 G CA -1.005 44.246 45.100 0.252 0.000 0.846 25 G HN 0.198 nan 8.290 nan 0.000 0.508 26 I N 0.453 121.135 120.570 0.186 0.000 2.436 26 I HA 0.456 4.626 4.170 -0.000 0.000 0.289 26 I C 1.002 177.100 176.117 -0.033 0.000 1.010 26 I CA -0.713 60.636 61.300 0.083 0.000 1.098 26 I CB 2.444 40.554 38.000 0.184 0.000 1.266 26 I HN 0.591 nan 8.210 nan 0.000 0.434 27 R N 2.691 123.079 120.500 -0.187 0.000 2.121 27 R HA 0.227 4.567 4.340 -0.000 0.000 0.206 27 R C 0.322 176.534 176.300 -0.147 0.000 1.094 27 R CA 0.405 56.410 56.100 -0.159 0.000 1.055 27 R CB 0.557 30.719 30.300 -0.231 0.000 0.964 27 R HN 0.572 nan 8.270 nan 0.000 0.473 28 Q N 0.443 120.102 119.800 -0.236 0.000 2.340 28 Q HA 0.432 4.772 4.340 -0.000 0.000 0.276 28 Q C -1.730 174.036 176.000 -0.391 0.000 1.048 28 Q CA -0.489 55.148 55.803 -0.278 0.000 0.832 28 Q CB 2.138 30.738 28.738 -0.230 0.000 1.373 28 Q HN 0.064 nan 8.270 nan 0.000 0.409 29 I N 2.471 122.768 120.570 -0.454 0.000 2.436 29 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 29 I C -0.693 175.111 176.117 -0.523 0.000 1.010 29 I CA -0.562 60.380 61.300 -0.596 0.000 1.098 29 I CB 2.077 39.633 38.000 -0.741 0.000 1.266 29 I HN 0.551 nan 8.210 nan 0.000 0.434 30 E N 6.839 126.711 120.200 -0.547 0.000 2.165 30 E HA 0.583 4.933 4.350 -0.000 0.000 0.266 30 E C -1.489 174.887 176.600 -0.373 0.000 0.889 30 E CA -0.733 55.434 56.400 -0.389 0.000 0.756 30 E CB 2.310 31.825 29.700 -0.307 0.000 1.131 30 E HN 0.393 nan 8.360 nan 0.000 0.411 31 L N 0.223 121.313 121.223 -0.222 0.000 2.376 31 L HA 0.724 5.063 4.340 -0.000 0.000 0.258 31 L C -0.489 176.413 176.870 0.053 0.000 1.013 31 L CA -0.853 53.961 54.840 -0.044 0.000 0.822 31 L CB 1.807 43.923 42.059 0.095 0.000 1.388 31 L HN 0.332 nan 8.230 nan 0.000 0.413 32 S N 0.230 116.032 115.700 0.171 0.000 2.532 32 S HA 0.928 5.397 4.470 -0.000 0.000 0.301 32 S C -0.953 173.895 174.600 0.413 0.000 1.083 32 S CA -0.401 57.937 58.200 0.229 0.000 1.025 32 S CB 1.432 64.736 63.200 0.173 0.000 1.056 32 S HN 1.329 nan 8.310 nan 0.000 0.494 33 Y N -0.433 119.969 120.300 0.170 0.000 2.689 33 Y HA 0.790 5.340 4.550 -0.000 0.000 0.333 33 Y C -0.410 175.289 175.900 -0.335 0.000 1.208 33 Y CA -0.982 57.142 58.100 0.040 0.000 1.055 33 Y CB 1.027 39.525 38.460 0.064 0.000 1.304 33 Y HN 0.874 nan 8.280 nan 0.000 0.455 34 K N -0.078 119.969 120.400 -0.588 0.000 2.775 34 K HA 0.230 4.550 4.320 -0.000 0.000 0.291 34 K C 0.167 176.596 176.600 -0.284 0.000 2.450 34 K CA 0.444 56.332 56.287 -0.666 0.000 1.301 34 K CB 0.124 31.884 32.500 -1.234 0.000 2.963 34 K HN 0.725 nan 8.250 nan 0.000 0.554 35 E N 0.663 120.648 120.200 -0.358 0.000 2.452 35 E HA 0.328 4.678 4.350 -0.000 0.000 0.197 35 E C -0.415 175.941 176.600 -0.407 0.000 1.022 35 E CA 0.238 56.487 56.400 -0.250 0.000 0.890 35 E CB 1.526 31.162 29.700 -0.106 0.000 0.918 35 E HN 0.364 nan 8.360 nan 0.000 0.496 36 A N -0.033 122.584 122.820 -0.339 0.000 2.567 36 A HA 0.621 4.941 4.320 -0.000 0.000 0.289 36 A C -1.468 176.196 177.584 0.134 0.000 1.177 36 A CA -0.767 51.162 52.037 -0.180 0.000 0.694 36 A CB 0.804 19.586 19.000 -0.363 0.000 1.292 36 A HN 0.017 nan 8.150 nan 0.000 0.425 37 I N 1.110 121.806 120.570 0.209 0.000 2.365 37 I HA 0.490 4.659 4.170 -0.000 0.000 0.291 37 I C 1.236 177.568 176.117 0.357 0.000 1.004 37 I CA 0.931 62.424 61.300 0.322 0.000 1.311 37 I CB 1.455 39.627 38.000 0.286 0.000 1.401 37 I HN 0.811 nan 8.210 nan 0.000 0.491 38 G N 3.543 112.592 108.800 0.416 0.000 2.571 38 G HA2 0.112 4.072 3.960 -0.000 0.000 0.225 38 G HA3 0.112 4.072 3.960 -0.000 0.000 0.225 38 G C 0.195 175.210 174.900 0.192 0.000 1.731 38 G CA -0.016 45.219 45.100 0.226 0.000 0.858 38 G HN 0.524 nan 8.290 nan 0.000 0.611 39 S N -0.309 115.488 115.700 0.162 0.000 2.592 39 S HA 0.582 5.052 4.470 -0.000 0.000 0.271 39 S C -1.258 173.479 174.600 0.229 0.000 1.326 39 S CA -0.030 58.250 58.200 0.134 0.000 1.024 39 S CB 1.114 64.336 63.200 0.037 0.000 0.921 39 S HN 0.318 nan 8.310 nan 0.000 0.527 40 F N 1.149 121.107 119.950 0.014 0.000 2.651 40 F HA 0.499 5.026 4.527 -0.000 0.000 0.329 40 F C -0.496 175.261 175.800 -0.073 0.000 1.186 40 F CA 0.005 58.003 58.000 -0.004 0.000 1.046 40 F CB 1.262 40.321 39.000 0.098 0.000 1.296 40 F HN 0.543 nan 8.300 nan 0.000 0.497 41 S N 3.482 118.825 115.700 -0.597 0.000 2.570 41 S HA 0.834 5.304 4.470 -0.000 0.000 0.270 41 S C -1.675 172.546 174.600 -0.633 0.000 1.149 41 S CA -0.510 57.418 58.200 -0.453 0.000 0.837 41 S CB 1.999 64.980 63.200 -0.365 0.000 1.124 41 S HN 1.069 nan 8.310 nan 0.000 0.465 42 V N 1.815 121.428 119.914 -0.502 0.000 3.049 42 V HA 0.721 4.841 4.120 -0.000 0.000 0.309 42 V C -1.726 174.012 176.094 -0.593 0.000 1.148 42 V CA -0.756 61.162 62.300 -0.636 0.000 0.990 42 V CB 1.858 33.207 31.823 -0.790 0.000 1.039 42 V HN 0.860 nan 8.190 nan 0.000 0.430 43 I N 5.182 125.437 120.570 -0.525 0.000 2.328 43 I HA 0.447 4.617 4.170 -0.000 0.000 0.287 43 I C -0.846 175.028 176.117 -0.404 0.000 1.012 43 I CA -0.387 60.693 61.300 -0.365 0.000 1.195 43 I CB 1.063 38.910 38.000 -0.254 0.000 1.350 43 I HN 0.659 nan 8.210 nan 0.000 0.464 44 Y N 3.607 123.797 120.300 -0.184 0.000 2.392 44 Y HA 0.271 4.821 4.550 -0.000 0.000 0.323 44 Y C 0.327 176.096 175.900 -0.219 0.000 1.291 44 Y CA -0.525 57.434 58.100 -0.234 0.000 1.345 44 Y CB 0.681 38.818 38.460 -0.539 0.000 1.320 44 Y HN 0.472 nan 8.280 nan 0.000 0.518 45 D N 0.686 121.037 120.400 -0.082 0.000 2.193 45 D HA 0.398 5.038 4.640 -0.000 0.000 0.244 45 D C -1.739 174.561 176.300 0.000 0.000 1.064 45 D CA -0.434 53.428 54.000 -0.229 0.000 0.845 45 D CB 0.935 41.287 40.800 -0.747 0.000 1.148 45 D HN 0.336 nan 8.370 nan 0.000 0.464 46 L N 4.087 125.338 121.223 0.046 0.000 2.401 46 L HA 0.445 4.785 4.340 -0.000 0.000 0.263 46 L C -0.652 176.257 176.870 0.065 0.000 1.004 46 L CA -0.255 54.623 54.840 0.064 0.000 0.881 46 L CB -0.042 42.035 42.059 0.030 0.000 1.219 46 L HN 0.703 nan 8.230 nan 0.000 0.441 47 N N 3.928 122.671 118.700 0.072 0.000 2.727 47 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 47 N C 0.965 176.537 175.510 0.103 0.000 1.048 47 N CA 0.845 53.944 53.050 0.081 0.000 0.714 47 N CB -0.992 37.525 38.487 0.050 0.000 0.959 47 N HN 1.163 nan 8.380 nan 0.000 0.544 48 G N -1.646 107.239 108.800 0.141 0.000 2.234 48 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.235 48 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.235 48 G C -0.358 174.610 174.900 0.112 0.000 0.997 48 G CA 0.334 45.532 45.100 0.162 0.000 0.623 48 G HN 0.469 nan 8.290 nan 0.000 0.514 49 D N 1.350 121.799 120.400 0.081 0.000 2.252 49 D HA 0.555 5.195 4.640 -0.000 0.000 0.245 49 D C -2.500 173.833 176.300 0.055 0.000 1.009 49 D CA -1.398 52.644 54.000 0.070 0.000 0.870 49 D CB 2.040 42.889 40.800 0.082 0.000 1.251 49 D HN 0.008 nan 8.370 nan 0.000 0.460 50 P HA 0.197 nan 4.420 nan 0.000 0.271 50 P C -0.891 176.465 177.300 0.093 0.000 1.218 50 P CA -0.092 63.009 63.100 0.002 0.000 0.780 50 P CB 0.386 32.064 31.700 -0.036 0.000 0.901 51 F N 1.608 121.507 119.950 -0.085 0.000 2.607 51 F HA 0.333 4.860 4.527 -0.000 0.000 0.322 51 F C -0.667 175.077 175.800 -0.093 0.000 1.176 51 F CA -0.419 57.546 58.000 -0.057 0.000 0.977 51 F CB 1.246 40.237 39.000 -0.014 0.000 1.242 51 F HN 0.056 nan 8.300 nan 0.000 0.465 52 S N 3.938 119.373 115.700 -0.442 0.000 2.481 52 S HA 0.509 4.979 4.470 -0.000 0.000 0.276 52 S C 0.515 174.998 174.600 -0.195 0.000 1.247 52 S CA -0.113 57.905 58.200 -0.303 0.000 1.053 52 S CB 0.629 63.636 63.200 -0.321 0.000 0.925 52 S HN 0.935 nan 8.310 nan 0.000 0.491 53 G N 3.885 112.705 108.800 0.033 0.000 2.562 53 G HA2 0.466 4.426 3.960 -0.000 0.000 0.275 53 G HA3 0.466 4.426 3.960 -0.000 0.000 0.275 53 G C -2.831 172.077 174.900 0.014 0.000 1.196 53 G CA -1.521 43.724 45.100 0.241 0.000 0.908 53 G HN 0.372 nan 8.290 nan 0.000 0.524 54 P HA 0.111 nan 4.420 nan 0.000 0.266 54 P C -0.338 176.613 177.300 -0.581 0.000 1.195 54 P CA -0.016 62.960 63.100 -0.207 0.000 0.768 54 P CB 0.496 32.136 31.700 -0.099 0.000 0.838 55 K N 2.473 122.558 120.400 -0.525 0.000 2.276 55 K HA 0.172 4.491 4.320 -0.000 0.000 0.283 55 K C -0.154 175.990 176.600 -0.760 0.000 1.044 55 K CA -0.026 55.936 56.287 -0.541 0.000 0.944 55 K CB 0.227 32.548 32.500 -0.299 0.000 1.012 55 K HN 0.566 nan 8.250 nan 0.000 0.472 56 H N 0.081 118.979 119.070 -0.287 0.000 2.317 56 H HA 0.097 4.653 4.556 -0.000 0.000 0.231 56 H C -0.151 175.099 175.328 -0.129 0.000 1.442 56 H CA -0.487 55.371 56.048 -0.316 0.000 1.336 56 H CB 0.332 29.708 29.762 -0.642 0.000 1.533 56 H HN 0.497 nan 8.280 nan 0.000 0.522 57 T N -1.250 113.261 114.554 -0.072 0.000 2.884 57 T HA 0.240 4.590 4.350 -0.000 0.000 0.298 57 T C 0.633 175.325 174.700 -0.012 0.000 0.998 57 T CA -0.789 61.285 62.100 -0.044 0.000 1.124 57 T CB 1.710 70.531 68.868 -0.077 0.000 0.931 57 T HN 0.335 nan 8.240 nan 0.000 0.531 58 S N 1.491 117.180 115.700 -0.017 0.000 2.525 58 S HA 0.360 4.830 4.470 -0.000 0.000 0.290 58 S C 0.900 175.448 174.600 -0.086 0.000 1.152 58 S CA -0.964 57.208 58.200 -0.047 0.000 1.072 58 S CB 1.066 64.220 63.200 -0.077 0.000 1.027 58 S HN 0.800 nan 8.310 nan 0.000 0.500 59 K N 2.490 122.838 120.400 -0.087 0.000 2.365 59 K HA 0.175 4.495 4.320 -0.000 0.000 0.197 59 K C 0.191 176.717 176.600 -0.122 0.000 1.042 59 K CA 0.113 56.351 56.287 -0.082 0.000 0.987 59 K CB -0.062 32.407 32.500 -0.051 0.000 0.779 59 K HN 0.450 nan 8.250 nan 0.000 0.484 60 L N 2.689 123.774 121.223 -0.229 0.000 2.506 60 L HA -0.008 4.332 4.340 -0.000 0.000 0.281 60 L C -1.851 174.887 176.870 -0.220 0.000 1.228 60 L CA -0.871 53.775 54.840 -0.323 0.000 0.850 60 L CB -0.414 41.155 42.059 -0.817 0.000 1.110 60 L HN 0.036 nan 8.230 nan 0.000 0.496 61 P HA 0.142 nan 4.420 nan 0.000 0.238 61 P C -0.916 176.538 177.300 0.256 0.000 1.794 61 P CA -0.186 62.958 63.100 0.072 0.000 1.088 61 P CB -0.003 31.737 31.700 0.066 0.000 1.923 62 Y N 0.943 121.219 120.300 -0.041 0.000 2.488 62 Y HA 0.356 4.906 4.550 -0.000 0.000 0.325 62 Y C 1.278 177.087 175.900 -0.153 0.000 1.204 62 Y CA -2.080 55.962 58.100 -0.097 0.000 1.229 62 Y CB 1.227 39.648 38.460 -0.066 0.000 1.274 62 Y HN 0.086 nan 8.280 nan 0.000 0.493 63 K N 2.094 122.384 120.400 -0.183 0.000 2.339 63 K HA 0.196 4.516 4.320 -0.000 0.000 0.286 63 K C -0.461 176.050 176.600 -0.148 0.000 1.050 63 K CA -0.403 55.735 56.287 -0.248 0.000 0.956 63 K CB 0.341 32.550 32.500 -0.486 0.000 0.990 63 K HN 0.483 nan 8.250 nan 0.000 0.475 64 N N 1.857 120.534 118.700 -0.038 0.000 2.509 64 N HA 0.304 5.044 4.740 -0.000 0.000 0.287 64 N C -0.563 174.959 175.510 0.021 0.000 1.121 64 N CA -0.424 52.627 53.050 0.001 0.000 0.977 64 N CB 1.770 40.245 38.487 -0.020 0.000 1.167 64 N HN 0.332 nan 8.380 nan 0.000 0.476 65 V N -1.521 118.383 119.914 -0.017 0.000 3.007 65 V HA 0.602 4.722 4.120 -0.000 0.000 0.311 65 V C -0.590 175.428 176.094 -0.126 0.000 1.120 65 V CA -0.969 61.294 62.300 -0.061 0.000 0.980 65 V CB 2.201 33.910 31.823 -0.190 0.000 1.033 65 V HN 0.496 nan 8.190 nan 0.000 0.429 66 K N 2.880 123.224 120.400 -0.093 0.000 2.413 66 K HA 0.721 5.040 4.320 -0.000 0.000 0.257 66 K C -1.379 175.143 176.600 -0.131 0.000 0.946 66 K CA -0.628 55.578 56.287 -0.135 0.000 0.823 66 K CB 1.838 34.280 32.500 -0.096 0.000 1.109 66 K HN 0.817 nan 8.250 nan 0.000 0.427 67 I N 4.059 124.468 120.570 -0.267 0.000 2.330 67 I HA 0.180 4.350 4.170 -0.000 0.000 0.286 67 I C -0.342 175.553 176.117 -0.369 0.000 1.025 67 I CA -0.465 60.577 61.300 -0.430 0.000 1.197 67 I CB 1.305 38.844 38.000 -0.768 0.000 1.358 67 I HN 0.431 nan 8.210 nan 0.000 0.467 68 E N 6.494 126.576 120.200 -0.196 0.000 2.115 68 E HA 0.380 4.730 4.350 -0.000 0.000 0.282 68 E C -0.894 175.673 176.600 -0.055 0.000 0.987 68 E CA -0.881 55.453 56.400 -0.109 0.000 0.797 68 E CB 1.777 31.461 29.700 -0.028 0.000 1.086 68 E HN 0.298 nan 8.360 nan 0.000 0.397 69 L N 2.781 123.970 121.223 -0.056 0.000 2.399 69 L HA 0.200 4.540 4.340 -0.000 0.000 0.266 69 L C 0.775 177.712 176.870 0.113 0.000 1.114 69 L CA -0.321 54.544 54.840 0.040 0.000 0.804 69 L CB 0.522 42.619 42.059 0.062 0.000 1.146 69 L HN 0.407 nan 8.230 nan 0.000 0.451 70 K N 3.284 123.760 120.400 0.127 0.000 2.307 70 K HA 0.137 4.456 4.320 -0.000 0.000 0.240 70 K C -0.302 176.391 176.600 0.156 0.000 1.214 70 K CA -0.294 56.067 56.287 0.122 0.000 1.149 70 K CB -0.366 32.182 32.500 0.080 0.000 1.668 70 K HN 0.288 nan 8.250 nan 0.000 0.314 71 F N 4.202 124.191 119.950 0.064 0.000 2.572 71 F HA 0.042 4.568 4.527 -0.000 0.000 0.370 71 F C -1.132 174.716 175.800 0.080 0.000 1.103 71 F CA -1.407 56.647 58.000 0.089 0.000 1.286 71 F CB 0.778 39.823 39.000 0.076 0.000 1.105 71 F HN 0.307 nan 8.300 nan 0.000 0.583 72 P HA 0.120 nan 4.420 nan 0.000 0.272 72 P C 0.013 177.194 177.300 -0.197 0.000 1.408 72 P CA 0.175 62.728 63.100 -0.912 0.000 0.996 72 P CB 0.337 31.206 31.700 -1.385 0.000 1.481 73 D N 0.606 120.962 120.400 -0.073 0.000 2.224 73 D HA -0.052 4.588 4.640 -0.000 0.000 0.205 73 D C 0.572 176.887 176.300 0.024 0.000 0.965 73 D CA 1.005 55.012 54.000 0.012 0.000 0.852 73 D CB 0.770 41.566 40.800 -0.006 0.000 0.947 73 D HN 0.422 nan 8.370 nan 0.000 0.494 74 E N -0.060 120.162 120.200 0.037 0.000 2.199 74 E HA 0.398 4.748 4.350 -0.000 0.000 0.269 74 E C -1.253 175.414 176.600 0.110 0.000 0.899 74 E CA -0.613 55.757 56.400 -0.050 0.000 0.772 74 E CB 1.165 30.872 29.700 0.012 0.000 1.155 74 E HN -0.131 nan 8.360 nan 0.000 0.408 75 F N 1.307 121.327 119.950 0.117 0.000 2.686 75 F HA 0.430 4.957 4.527 -0.000 0.000 0.311 75 F C -1.665 174.226 175.800 0.151 0.000 1.128 75 F CA -1.534 56.554 58.000 0.146 0.000 0.946 75 F CB 0.275 39.361 39.000 0.142 0.000 1.336 75 F HN 0.172 nan 8.300 nan 0.000 0.457 76 L N 2.034 123.509 121.223 0.420 0.000 2.499 76 L HA 0.137 4.477 4.340 -0.000 0.000 0.273 76 L C 1.282 178.382 176.870 0.383 0.000 1.195 76 L CA 0.703 55.754 54.840 0.352 0.000 0.882 76 L CB 0.145 42.430 42.059 0.375 0.000 1.133 76 L HN 1.027 nan 8.230 nan 0.000 0.483 77 E N 1.322 121.675 120.200 0.254 0.000 2.447 77 E HA 0.105 4.455 4.350 -0.000 0.000 0.204 77 E C -0.227 176.477 176.600 0.173 0.000 0.977 77 E CA 0.382 56.913 56.400 0.218 0.000 0.950 77 E CB 0.671 30.439 29.700 0.113 0.000 0.975 77 E HN 0.650 nan 8.360 nan 0.000 0.496 78 S N -0.553 115.254 115.700 0.178 0.000 2.558 78 S HA 0.386 4.856 4.470 -0.000 0.000 0.277 78 S C -1.360 173.309 174.600 0.116 0.000 1.143 78 S CA -0.597 57.671 58.200 0.113 0.000 0.865 78 S CB 1.654 64.883 63.200 0.048 0.000 1.102 78 S HN 0.202 nan 8.310 nan 0.000 0.454 79 V N 1.817 121.743 119.914 0.020 0.000 2.588 79 V HA 0.976 5.096 4.120 -0.000 0.000 0.304 79 V C -0.626 175.256 176.094 -0.354 0.000 1.042 79 V CA 0.551 62.805 62.300 -0.076 0.000 0.877 79 V CB 1.407 33.317 31.823 0.145 0.000 0.996 79 V HN 1.873 nan 8.190 nan 0.000 0.425 80 S N 3.967 119.311 115.700 -0.592 0.000 2.607 80 S HA 1.053 5.523 4.470 -0.000 0.000 0.273 80 S C -0.256 173.603 174.600 -1.235 0.000 1.148 80 S CA -0.138 57.441 58.200 -1.035 0.000 0.833 80 S CB 1.614 64.440 63.200 -0.625 0.000 1.130 80 S HN 2.178 nan 8.310 nan 0.000 0.470 81 G N -0.238 107.506 108.800 -1.759 0.000 2.341 81 G HA2 0.522 4.482 3.960 -0.000 0.000 0.299 81 G HA3 0.522 4.482 3.960 -0.000 0.000 0.299 81 G C -2.631 171.881 174.900 -0.646 0.000 1.274 81 G CA -0.649 43.899 45.100 -0.920 0.000 0.853 81 G HN 0.666 nan 8.290 nan 0.000 0.493 82 Y N 0.027 120.308 120.300 -0.033 0.000 2.477 82 Y HA 0.693 5.243 4.550 -0.000 0.000 0.347 82 Y C 0.397 176.427 175.900 0.217 0.000 0.981 82 Y CA -0.343 57.837 58.100 0.134 0.000 1.033 82 Y CB 2.798 41.305 38.460 0.078 0.000 1.245 82 Y HN 0.734 nan 8.280 nan 0.000 0.455 83 T N -0.382 114.372 114.554 0.334 0.000 2.861 83 T HA 0.947 5.297 4.350 -0.000 0.000 0.287 83 T C -0.261 174.561 174.700 0.203 0.000 1.003 83 T CA -0.681 61.561 62.100 0.236 0.000 0.977 83 T CB 1.797 70.769 68.868 0.173 0.000 0.996 83 T HN 1.088 nan 8.240 nan 0.000 0.448 84 G N 1.967 110.866 108.800 0.166 0.000 2.489 84 G HA2 0.595 4.554 3.960 -0.000 0.000 0.291 84 G HA3 0.595 4.554 3.960 -0.000 0.000 0.291 84 G C -3.525 171.469 174.900 0.156 0.000 1.487 84 G CA -1.085 44.107 45.100 0.153 0.000 0.795 84 G HN 0.652 nan 8.290 nan 0.000 0.513 85 P HA 0.472 nan 4.420 nan 0.000 0.272 85 P C -1.105 176.364 177.300 0.281 0.000 1.240 85 P CA -0.237 62.970 63.100 0.178 0.000 0.791 85 P CB 0.523 32.300 31.700 0.129 0.000 0.978 86 F N 1.109 121.103 119.950 0.074 0.000 2.577 86 F HA 0.235 4.762 4.527 -0.000 0.000 0.344 86 F C 1.349 177.189 175.800 0.066 0.000 1.145 86 F CA -0.807 57.240 58.000 0.078 0.000 0.996 86 F CB 0.429 39.489 39.000 0.099 0.000 1.248 86 F HN 0.344 nan 8.300 nan 0.000 0.447 87 S N 4.439 120.098 115.700 -0.069 0.000 2.390 87 S HA -0.335 4.135 4.470 -0.000 0.000 0.234 87 S C 2.081 176.470 174.600 -0.351 0.000 1.063 87 S CA 1.696 59.792 58.200 -0.174 0.000 1.108 87 S CB -0.949 62.208 63.200 -0.071 0.000 0.975 87 S HN 0.887 nan 8.310 nan 0.000 0.442 88 A N 1.459 123.818 122.820 -0.768 0.000 2.234 88 A HA 0.312 4.632 4.320 -0.000 0.000 0.216 88 A C 1.136 178.469 177.584 -0.418 0.000 1.167 88 A CA 0.736 52.382 52.037 -0.652 0.000 0.698 88 A CB -0.671 17.792 19.000 -0.895 0.000 0.779 88 A HN 0.616 nan 8.150 nan 0.000 0.475 89 L N -2.941 118.071 121.223 -0.351 0.000 2.400 89 L HA 0.514 4.854 4.340 -0.000 0.000 0.264 89 L C 1.614 178.445 176.870 -0.066 0.000 1.061 89 L CA -0.212 54.561 54.840 -0.112 0.000 0.799 89 L CB 1.264 43.331 42.059 0.015 0.000 1.240 89 L HN 0.113 nan 8.230 nan 0.000 0.461 90 A N -0.336 122.471 122.820 -0.022 0.000 2.030 90 A HA 0.059 4.379 4.320 -0.000 0.000 0.215 90 A C 1.002 178.589 177.584 0.005 0.000 1.164 90 A CA 0.742 52.772 52.037 -0.012 0.000 0.697 90 A CB -0.369 18.629 19.000 -0.003 0.000 0.827 90 A HN 0.746 nan 8.150 nan 0.000 0.457 91 T N -1.722 112.844 114.554 0.021 0.000 2.889 91 T HA 0.458 4.808 4.350 -0.000 0.000 0.291 91 T C -1.444 173.282 174.700 0.043 0.000 0.995 91 T CA -1.244 60.876 62.100 0.034 0.000 1.092 91 T CB 1.569 70.463 68.868 0.042 0.000 0.954 91 T HN 0.144 nan 8.240 nan 0.000 0.506 92 P HA 0.113 nan 4.420 nan 0.000 0.261 92 P C 0.600 177.937 177.300 0.062 0.000 1.268 92 P CA -0.059 63.071 63.100 0.050 0.000 0.833 92 P CB -0.128 31.594 31.700 0.036 0.000 1.231 93 T N -0.976 113.614 114.554 0.061 0.000 2.918 93 T HA 0.295 4.645 4.350 -0.000 0.000 0.302 93 T C -2.529 172.222 174.700 0.084 0.000 1.045 93 T CA -1.537 60.599 62.100 0.061 0.000 1.114 93 T CB -0.084 68.812 68.868 0.047 0.000 0.965 93 T HN -0.104 nan 8.240 nan 0.000 0.540 94 P HA 0.328 nan 4.420 nan 0.000 0.267 94 P C -0.452 176.907 177.300 0.098 0.000 1.200 94 P CA -0.466 62.691 63.100 0.095 0.000 0.772 94 P CB 0.515 32.261 31.700 0.078 0.000 0.855 95 V N -0.439 119.548 119.914 0.121 0.000 3.130 95 V HA 0.505 4.625 4.120 -0.000 0.000 0.310 95 V C -0.592 175.572 176.094 0.116 0.000 1.158 95 V CA -1.105 61.266 62.300 0.118 0.000 1.029 95 V CB 1.972 33.888 31.823 0.155 0.000 1.057 95 V HN 0.124 nan 8.190 nan 0.000 0.436 96 V N 3.647 123.630 119.914 0.115 0.000 2.427 96 V HA 0.374 4.494 4.120 -0.000 0.000 0.268 96 V C 1.331 177.501 176.094 0.127 0.000 1.046 96 V CA -0.222 62.167 62.300 0.148 0.000 0.970 96 V CB 0.558 32.467 31.823 0.142 0.000 1.001 96 V HN 0.918 nan 8.190 nan 0.000 0.476 97 R N 2.203 122.780 120.500 0.129 0.000 2.140 97 R HA 0.213 4.553 4.340 -0.000 0.000 0.213 97 R C 0.789 177.131 176.300 0.071 0.000 1.059 97 R CA 0.396 56.520 56.100 0.040 0.000 1.000 97 R CB 0.359 30.680 30.300 0.035 0.000 0.910 97 R HN 0.605 nan 8.270 nan 0.000 0.455 98 S N -0.334 115.457 115.700 0.152 0.000 2.556 98 S HA 0.631 5.100 4.470 -0.000 0.000 0.271 98 S C -1.946 172.714 174.600 0.101 0.000 1.135 98 S CA -0.638 57.635 58.200 0.122 0.000 0.858 98 S CB 1.089 64.354 63.200 0.108 0.000 1.114 98 S HN -0.040 nan 8.310 nan 0.000 0.468 99 L N 2.267 123.511 121.223 0.036 0.000 2.445 99 L HA 0.737 5.077 4.340 -0.000 0.000 0.262 99 L C -0.763 175.971 176.870 -0.226 0.000 0.974 99 L CA 0.057 54.832 54.840 -0.109 0.000 0.822 99 L CB 2.106 44.188 42.059 0.038 0.000 1.339 99 L HN 0.811 nan 8.230 nan 0.000 0.409 100 T N 3.251 117.529 114.554 -0.461 0.000 2.921 100 T HA 0.662 5.012 4.350 -0.000 0.000 0.297 100 T C -1.196 173.238 174.700 -0.445 0.000 1.013 100 T CA -0.241 61.654 62.100 -0.343 0.000 0.990 100 T CB 0.881 69.619 68.868 -0.216 0.000 1.023 100 T HN 0.119 nan 8.240 nan 0.000 0.447 101 F N 2.140 122.168 119.950 0.131 0.000 2.507 101 F HA 0.584 5.111 4.527 -0.000 0.000 0.325 101 F C 0.524 176.455 175.800 0.217 0.000 1.116 101 F CA -0.969 57.147 58.000 0.194 0.000 0.930 101 F CB 1.752 40.898 39.000 0.243 0.000 1.146 101 F HN 0.144 nan 8.300 nan 0.000 0.447 102 K N 1.549 122.143 120.400 0.323 0.000 2.259 102 K HA 0.628 4.948 4.320 -0.000 0.000 0.252 102 K C -0.557 176.176 176.600 0.221 0.000 0.936 102 K CA -0.809 55.610 56.287 0.221 0.000 0.810 102 K CB 2.372 34.935 32.500 0.105 0.000 1.143 102 K HN 0.537 nan 8.250 nan 0.000 0.427 103 T N 0.681 115.338 114.554 0.172 0.000 2.943 103 T HA 0.077 4.426 4.350 -0.000 0.000 0.284 103 T C 1.231 175.904 174.700 -0.045 0.000 1.015 103 T CA -0.681 61.472 62.100 0.089 0.000 1.042 103 T CB 0.792 69.749 68.868 0.149 0.000 1.055 103 T HN 0.773 nan 8.240 nan 0.000 0.500 104 N N 0.964 119.524 118.700 -0.233 0.000 2.381 104 N HA -0.054 4.686 4.740 -0.000 0.000 0.182 104 N C 1.175 176.574 175.510 -0.185 0.000 1.025 104 N CA 0.498 53.369 53.050 -0.298 0.000 0.888 104 N CB 0.162 38.203 38.487 -0.743 0.000 0.965 104 N HN 0.168 nan 8.380 nan 0.000 0.438 105 K N -0.110 120.201 120.400 -0.148 0.000 2.444 105 K HA 0.113 4.433 4.320 -0.000 0.000 0.193 105 K C 1.039 177.610 176.600 -0.049 0.000 1.024 105 K CA 0.605 56.842 56.287 -0.082 0.000 1.077 105 K CB 0.180 32.647 32.500 -0.056 0.000 0.833 105 K HN 0.493 nan 8.250 nan 0.000 0.517 106 G N 1.838 110.613 108.800 -0.042 0.000 2.176 106 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.253 106 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.253 106 G C -0.068 174.804 174.900 -0.046 0.000 0.979 106 G CA -0.078 45.001 45.100 -0.035 0.000 0.641 106 G HN 0.323 nan 8.290 nan 0.000 0.530 107 R N 0.497 120.972 120.500 -0.040 0.000 2.410 107 R HA 0.577 4.917 4.340 -0.000 0.000 0.288 107 R C -0.355 175.875 176.300 -0.117 0.000 1.051 107 R CA 0.168 56.190 56.100 -0.129 0.000 1.021 107 R CB 0.949 31.161 30.300 -0.147 0.000 1.032 107 R HN 0.133 nan 8.270 nan 0.000 0.481 108 T N 3.147 117.551 114.554 -0.249 0.000 2.824 108 T HA 0.389 4.739 4.350 -0.000 0.000 0.282 108 T C -0.907 173.610 174.700 -0.306 0.000 0.993 108 T CA -0.491 61.528 62.100 -0.135 0.000 0.967 108 T CB 0.570 69.376 68.868 -0.104 0.000 0.960 108 T HN 0.247 nan 8.240 nan 0.000 0.441 109 F N 2.919 122.906 119.950 0.061 0.000 2.308 109 F HA 0.549 5.076 4.527 -0.000 0.000 0.370 109 F C 1.355 176.988 175.800 -0.278 0.000 1.100 109 F CA -0.041 58.002 58.000 0.071 0.000 1.108 109 F CB 0.556 39.740 39.000 0.306 0.000 1.293 109 F HN 0.967 nan 8.300 nan 0.000 0.478 110 G N 4.374 112.938 108.800 -0.393 0.000 2.552 110 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.265 110 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.265 110 G C -2.426 172.181 174.900 -0.488 0.000 1.234 110 G CA -0.838 43.773 45.100 -0.815 0.000 0.944 110 G HN 0.614 nan 8.290 nan 0.000 0.568 111 P HA -0.080 nan 4.420 nan 0.000 0.251 111 P C -1.038 175.955 177.300 -0.511 0.000 1.105 111 P CA 1.254 64.115 63.100 -0.398 0.000 0.775 111 P CB -0.522 31.045 31.700 -0.221 0.000 0.689 112 Y N 3.130 123.289 120.300 -0.234 0.000 2.331 112 Y HA 0.598 5.148 4.550 0.000 0.000 0.338 112 Y C 1.501 177.261 175.900 -0.233 0.000 0.976 112 Y CA 0.726 58.499 58.100 -0.544 0.000 1.137 112 Y CB 1.473 39.541 38.460 -0.654 0.000 1.172 112 Y HN 0.919 nan 8.280 nan 0.000 0.478 113 G N 2.491 111.333 108.800 0.070 0.000 2.610 113 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.304 113 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.304 113 G C -1.547 173.353 174.900 0.000 0.000 1.309 113 G CA -1.201 43.967 45.100 0.114 0.000 0.906 113 G HN 0.471 nan 8.290 nan 0.000 0.521 114 D N 0.663 121.032 120.400 -0.052 0.000 2.317 114 D HA 0.446 5.086 4.640 -0.000 0.000 0.252 114 D C 0.637 176.831 176.300 -0.178 0.000 1.174 114 D CA 0.069 54.008 54.000 -0.102 0.000 0.866 114 D CB 1.412 42.154 40.800 -0.097 0.000 1.127 114 D HN 0.520 nan 8.370 nan 0.000 0.467 115 E N 2.181 122.197 120.200 -0.307 0.000 2.346 115 E HA 0.038 4.388 4.350 -0.000 0.000 0.317 115 E C -0.585 175.499 176.600 -0.860 0.000 1.404 115 E CA -0.059 55.905 56.400 -0.726 0.000 1.534 115 E CB 0.069 29.411 29.700 -0.598 0.000 1.309 115 E HN 0.354 nan 8.360 nan 0.000 0.499 116 E N 1.223 121.132 120.200 -0.485 0.000 2.256 116 E HA 0.558 4.907 4.350 -0.000 0.000 0.268 116 E C -0.082 176.575 176.600 0.095 0.000 0.877 116 E CA -0.213 56.076 56.400 -0.186 0.000 0.757 116 E CB 1.237 30.890 29.700 -0.077 0.000 1.183 116 E HN 0.433 nan 8.360 nan 0.000 0.418 117 G N 1.876 110.799 108.800 0.205 0.000 2.341 117 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.196 117 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.196 117 G C -0.613 174.494 174.900 0.346 0.000 1.231 117 G CA -0.326 44.935 45.100 0.268 0.000 1.155 117 G HN 0.597 nan 8.290 nan 0.000 0.529 118 T N -0.275 114.437 114.554 0.263 0.000 2.767 118 T HA 0.552 4.902 4.350 -0.000 0.000 0.288 118 T C -0.240 174.516 174.700 0.095 0.000 0.963 118 T CA -0.130 62.081 62.100 0.185 0.000 1.019 118 T CB 0.577 69.530 68.868 0.142 0.000 0.923 118 T HN 1.073 nan 8.240 nan 0.000 0.468 119 Y N 6.296 126.444 120.300 -0.254 0.000 2.336 119 Y HA 0.502 5.052 4.550 -0.000 0.000 0.331 119 Y C -0.608 175.129 175.900 -0.272 0.000 1.211 119 Y CA -1.206 56.519 58.100 -0.625 0.000 1.346 119 Y CB 0.359 38.427 38.460 -0.654 0.000 1.271 119 Y HN 0.667 nan 8.280 nan 0.000 0.538 120 F N 3.879 123.175 119.950 -1.089 0.000 2.578 120 F HA 0.602 5.129 4.527 -0.000 0.000 0.311 120 F C -1.745 173.231 175.800 -1.374 0.000 1.094 120 F CA -1.198 56.172 58.000 -1.049 0.000 0.923 120 F CB 1.540 39.889 39.000 -1.085 0.000 1.230 120 F HN 0.436 nan 8.300 nan 0.000 0.450 121 N N 3.288 121.440 118.700 -0.912 0.000 2.478 121 N HA 0.479 5.219 4.740 -0.000 0.000 0.291 121 N C -2.449 172.835 175.510 -0.377 0.000 1.090 121 N CA -0.516 52.090 53.050 -0.740 0.000 0.911 121 N CB 1.978 40.111 38.487 -0.589 0.000 1.546 121 N HN 0.923 nan 8.380 nan 0.000 0.500 122 L N 5.154 126.191 121.223 -0.309 0.000 2.408 122 L HA 0.688 5.028 4.340 -0.000 0.000 0.257 122 L C -2.644 174.208 176.870 -0.030 0.000 1.053 122 L CA -1.673 53.100 54.840 -0.112 0.000 0.922 122 L CB 1.165 43.185 42.059 -0.065 0.000 1.261 122 L HN 0.456 nan 8.230 nan 0.000 0.458 123 P HA 0.378 nan 4.420 nan 0.000 0.286 123 P C -0.837 176.500 177.300 0.062 0.000 1.269 123 P CA 0.032 63.149 63.100 0.028 0.000 0.787 123 P CB 0.984 32.697 31.700 0.021 0.000 0.920 124 I N 2.690 123.313 120.570 0.089 0.000 2.355 124 I HA 0.234 4.404 4.170 -0.000 0.000 0.288 124 I C 1.360 177.542 176.117 0.108 0.000 0.999 124 I CA -0.200 61.162 61.300 0.105 0.000 1.163 124 I CB 1.731 39.813 38.000 0.136 0.000 1.316 124 I HN 0.390 nan 8.210 nan 0.000 0.454 125 E N 3.658 123.909 120.200 0.085 0.000 2.140 125 E HA 0.005 4.355 4.350 -0.000 0.000 0.191 125 E C 0.094 176.745 176.600 0.085 0.000 0.973 125 E CA 0.533 56.981 56.400 0.080 0.000 0.829 125 E CB 0.453 30.187 29.700 0.058 0.000 0.781 125 E HN 0.566 nan 8.360 nan 0.000 0.466 126 N N -0.955 117.787 118.700 0.069 0.000 2.455 126 N HA 0.416 5.156 4.740 -0.000 0.000 0.285 126 N C -1.070 174.457 175.510 0.029 0.000 1.080 126 N CA 0.490 53.569 53.050 0.049 0.000 0.932 126 N CB 1.976 40.483 38.487 0.034 0.000 1.610 126 N HN 0.189 nan 8.380 nan 0.000 0.493 127 G N 0.643 109.440 108.800 -0.006 0.000 2.354 127 G HA2 0.265 4.225 3.960 -0.000 0.000 0.582 127 G HA3 0.265 4.225 3.960 -0.000 0.000 0.582 127 G C -2.539 172.325 174.900 -0.061 0.000 1.316 127 G CA -0.911 44.173 45.100 -0.025 0.000 0.995 127 G HN 0.483 nan 8.290 nan 0.000 0.573 128 L N -0.042 121.151 121.223 -0.051 0.000 2.431 128 L HA 0.648 4.988 4.340 -0.000 0.000 0.266 128 L C 0.423 177.313 176.870 0.033 0.000 0.978 128 L CA -0.887 53.925 54.840 -0.047 0.000 0.822 128 L CB 1.780 43.774 42.059 -0.108 0.000 1.310 128 L HN 0.680 nan 8.230 nan 0.000 0.409 129 I N 2.584 123.203 120.570 0.082 0.000 2.496 129 I HA 0.135 4.305 4.170 -0.000 0.000 0.285 129 I C 0.740 176.912 176.117 0.092 0.000 1.080 129 I CA 0.182 61.513 61.300 0.052 0.000 1.404 129 I CB 1.237 39.255 38.000 0.030 0.000 1.403 129 I HN 0.300 nan 8.210 nan 0.000 0.539 130 V N 5.441 125.407 119.914 0.087 0.000 3.330 130 V HA 0.476 4.595 4.120 -0.000 0.000 0.309 130 V C 0.340 176.559 176.094 0.208 0.000 1.481 130 V CA 0.430 62.820 62.300 0.149 0.000 1.068 130 V CB 0.626 32.492 31.823 0.071 0.000 0.935 130 V HN 0.951 nan 8.190 nan 0.000 0.453 131 G N -0.658 108.274 108.800 0.220 0.000 2.411 131 G HA2 0.458 4.418 3.960 -0.000 0.000 0.295 131 G HA3 0.458 4.418 3.960 -0.000 0.000 0.295 131 G C -1.799 173.246 174.900 0.241 0.000 1.542 131 G CA -0.504 44.821 45.100 0.375 0.000 0.814 131 G HN -0.075 nan 8.290 nan 0.000 0.557 132 F N 0.339 120.676 119.950 0.646 0.000 2.556 132 F HA 0.832 5.358 4.527 -0.000 0.000 0.327 132 F C 0.448 176.447 175.800 0.332 0.000 1.059 132 F CA -0.701 57.591 58.000 0.486 0.000 0.953 132 F CB 2.896 42.347 39.000 0.752 0.000 1.227 132 F HN 0.479 nan 8.300 nan 0.000 0.478 133 K N 0.725 121.167 120.400 0.071 0.000 2.508 133 K HA 0.831 5.151 4.320 -0.000 0.000 0.260 133 K C -0.898 175.105 176.600 -0.994 0.000 0.949 133 K CA -0.613 55.413 56.287 -0.434 0.000 0.834 133 K CB 2.511 34.758 32.500 -0.422 0.000 1.365 133 K HN 0.869 nan 8.250 nan 0.000 0.437 134 G N 1.650 109.425 108.800 -1.708 0.000 2.341 134 G HA2 0.349 4.309 3.960 -0.000 0.000 0.299 134 G HA3 0.349 4.309 3.960 -0.000 0.000 0.299 134 G C -1.842 172.233 174.900 -1.375 0.000 1.274 134 G CA -0.903 43.331 45.100 -1.442 0.000 0.853 134 G HN 0.492 nan 8.290 nan 0.000 0.493 135 R N -0.476 119.660 120.500 -0.608 0.000 2.574 135 R HA 0.701 5.041 4.340 -0.000 0.000 0.288 135 R C -1.445 174.969 176.300 0.190 0.000 1.004 135 R CA -0.670 55.313 56.100 -0.196 0.000 0.895 135 R CB 2.430 32.653 30.300 -0.129 0.000 1.191 135 R HN 0.479 nan 8.270 nan 0.000 0.444 136 T N 0.827 115.602 114.554 0.368 0.000 2.881 136 T HA 0.508 4.858 4.350 -0.000 0.000 0.290 136 T C 0.053 174.879 174.700 0.209 0.000 1.000 136 T CA -0.565 61.734 62.100 0.332 0.000 0.978 136 T CB 2.067 71.171 68.868 0.395 0.000 0.997 136 T HN 0.774 nan 8.240 nan 0.000 0.443 137 G N 1.132 110.023 108.800 0.151 0.000 2.667 137 G HA2 0.243 4.203 3.960 -0.000 0.000 0.209 137 G HA3 0.243 4.203 3.960 -0.000 0.000 0.209 137 G C 0.268 175.222 174.900 0.090 0.000 1.963 137 G CA -0.057 45.109 45.100 0.109 0.000 0.728 137 G HN 0.553 nan 8.290 nan 0.000 0.807 138 D N -0.243 120.204 120.400 0.078 0.000 2.271 138 D HA 0.159 4.799 4.640 -0.000 0.000 0.206 138 D C 0.956 177.284 176.300 0.047 0.000 0.967 138 D CA 0.414 54.443 54.000 0.048 0.000 0.867 138 D CB 0.446 41.272 40.800 0.044 0.000 0.960 138 D HN 0.228 nan 8.370 nan 0.000 0.509 139 L N -1.719 119.564 121.223 0.100 0.000 2.171 139 L HA 0.551 4.891 4.340 -0.000 0.000 0.253 139 L C -0.993 175.976 176.870 0.165 0.000 1.054 139 L CA -1.443 53.475 54.840 0.130 0.000 0.927 139 L CB -0.035 42.101 42.059 0.128 0.000 1.513 139 L HN -0.238 nan 8.230 nan 0.000 0.471 140 L N 1.557 122.892 121.223 0.187 0.000 2.295 140 L HA 0.363 4.702 4.340 -0.000 0.000 0.288 140 L C 0.299 177.251 176.870 0.136 0.000 1.079 140 L CA 0.760 55.714 54.840 0.190 0.000 0.830 140 L CB -0.462 41.710 42.059 0.189 0.000 1.200 140 L HN 0.742 nan 8.230 nan 0.000 0.438 141 D N 3.164 123.632 120.400 0.114 0.000 2.137 141 D HA 0.205 4.845 4.640 -0.000 0.000 0.202 141 D C 0.245 176.554 176.300 0.015 0.000 0.970 141 D CA 1.473 55.514 54.000 0.069 0.000 0.837 141 D CB 0.252 41.084 40.800 0.052 0.000 0.981 141 D HN 0.638 nan 8.370 nan 0.000 0.475 142 A N -0.550 122.246 122.820 -0.040 0.000 2.606 142 A HA 0.657 4.977 4.320 -0.000 0.000 0.293 142 A C -1.820 175.653 177.584 -0.184 0.000 1.082 142 A CA -0.501 51.467 52.037 -0.116 0.000 0.685 142 A CB 1.435 20.334 19.000 -0.167 0.000 1.284 142 A HN 0.030 nan 8.150 nan 0.000 0.408 143 I N 0.066 120.530 120.570 -0.177 0.000 2.619 143 I HA 0.781 4.951 4.170 -0.000 0.000 0.292 143 I C 0.126 176.197 176.117 -0.077 0.000 1.100 143 I CA 0.076 61.281 61.300 -0.157 0.000 1.043 143 I CB 2.154 40.106 38.000 -0.079 0.000 1.239 143 I HN 1.112 nan 8.210 nan 0.000 0.420 144 G N 7.124 115.868 108.800 -0.095 0.000 2.694 144 G HA2 0.704 4.664 3.960 -0.000 0.000 0.290 144 G HA3 0.704 4.664 3.960 -0.000 0.000 0.290 144 G C -1.690 173.181 174.900 -0.048 0.000 1.386 144 G CA -0.553 44.474 45.100 -0.121 0.000 0.872 144 G HN 0.743 nan 8.290 nan 0.000 0.475 145 I N -1.100 119.399 120.570 -0.118 0.000 2.730 145 I HA 0.601 4.771 4.170 -0.000 0.000 0.298 145 I C -1.583 174.385 176.117 -0.248 0.000 1.089 145 I CA -1.010 60.178 61.300 -0.186 0.000 1.041 145 I CB 2.026 39.956 38.000 -0.117 0.000 1.235 145 I HN 0.441 nan 8.210 nan 0.000 0.423 146 H N 6.531 125.550 119.070 -0.085 0.000 2.457 146 H HA 0.674 5.229 4.556 -0.000 0.000 0.335 146 H C -0.692 174.605 175.328 -0.051 0.000 1.115 146 H CA -0.512 55.501 56.048 -0.059 0.000 1.219 146 H CB 2.128 31.859 29.762 -0.051 0.000 1.471 146 H HN 0.607 nan 8.280 nan 0.000 0.491 147 M N 1.148 120.804 119.600 0.093 0.000 2.572 147 M HA 0.460 4.940 4.480 -0.000 0.000 0.299 147 M C -0.373 175.940 176.300 0.021 0.000 1.205 147 M CA -0.538 54.790 55.300 0.047 0.000 0.876 147 M CB 2.520 35.145 32.600 0.041 0.000 1.728 147 M HN 0.399 nan 8.290 nan 0.000 0.458 148 S N 0.772 116.475 115.700 0.006 0.000 2.656 148 S HA 0.701 5.171 4.470 -0.000 0.000 0.273 148 S C -1.444 173.142 174.600 -0.022 0.000 1.168 148 S CA -0.787 57.406 58.200 -0.012 0.000 0.817 148 S CB 1.766 64.954 63.200 -0.021 0.000 1.146 148 S HN 0.419 nan 8.310 nan 0.000 0.475 149 L N 0.000 121.206 121.223 -0.028 0.000 2.949 149 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 149 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 149 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502