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_D DATA FIRST_RESID 2 DATA SEQUENCE SQTITVGPWG GPGGNGWDDG SYTGIRQIEL SYKEAIGSFS VIYDLNGDPF DATA SEQUENCE SGPKHTSKLP YKNVKIELKF PDEFLESVSG YTGPFSALAT PTPVVRSLTF DATA SEQUENCE KTNKGRTFGP YGDEEGTYFN LPIENGLIVG FKGRTGDLLD AIGIHMSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.534 174.600 -0.110 0.000 1.055 2 S CA 0.000 58.145 58.200 -0.091 0.000 1.107 2 S CB 0.000 63.143 63.200 -0.095 0.000 0.593 3 Q N -0.309 119.432 119.800 -0.098 0.000 2.496 3 Q HA 0.870 5.210 4.340 0.001 0.000 0.286 3 Q C -1.009 174.930 176.000 -0.102 0.000 1.103 3 Q CA -1.005 54.735 55.803 -0.105 0.000 0.813 3 Q CB 2.064 30.760 28.738 -0.070 0.000 1.444 3 Q HN 0.964 nan 8.270 nan 0.000 0.443 4 T N -2.138 112.356 114.554 -0.099 0.000 2.896 4 T HA 0.558 4.908 4.350 0.001 0.000 0.297 4 T C -0.121 174.582 174.700 0.006 0.000 1.108 4 T CA -0.860 61.205 62.100 -0.058 0.000 1.004 4 T CB 0.833 69.648 68.868 -0.089 0.000 1.159 4 T HN 0.579 nan 8.240 nan 0.000 0.499 5 I N 2.279 122.859 120.570 0.016 0.000 2.662 5 I HA 0.179 4.349 4.170 0.001 0.000 0.285 5 I C 0.266 176.418 176.117 0.059 0.000 1.161 5 I CA 0.423 61.736 61.300 0.022 0.000 1.415 5 I CB 0.540 38.548 38.000 0.013 0.000 1.385 5 I HN 0.699 nan 8.210 nan 0.000 0.552 6 T N 6.813 121.390 114.554 0.039 0.000 2.786 6 T HA 0.510 4.860 4.350 0.001 0.000 0.283 6 T C -0.309 174.335 174.700 -0.092 0.000 0.992 6 T CA -0.562 61.542 62.100 0.006 0.000 0.954 6 T CB 1.284 70.180 68.868 0.046 0.000 0.934 6 T HN 0.390 nan 8.240 nan 0.000 0.440 7 V N 0.564 120.402 119.914 -0.127 0.000 2.864 7 V HA 1.064 5.184 4.120 0.001 0.000 0.314 7 V C 0.527 176.383 176.094 -0.396 0.000 1.073 7 V CA -0.058 62.136 62.300 -0.177 0.000 0.956 7 V CB 0.837 32.631 31.823 -0.048 0.000 1.023 7 V HN 1.255 nan 8.190 nan 0.000 0.435 8 G N 3.168 111.549 108.800 -0.698 0.000 2.568 8 G HA2 -0.056 3.905 3.960 0.001 0.000 0.222 8 G HA3 -0.056 3.905 3.960 0.001 0.000 0.222 8 G C -2.503 171.921 174.900 -0.793 0.000 1.321 8 G CA -0.249 44.069 45.100 -1.303 0.000 0.893 8 G HN 1.115 nan 8.290 nan 0.000 0.569 9 P HA 0.394 nan 4.420 nan 0.000 0.275 9 P C -0.710 176.180 177.300 -0.683 0.000 1.228 9 P CA -0.102 62.649 63.100 -0.582 0.000 0.786 9 P CB 0.532 31.998 31.700 -0.390 0.000 0.927 10 W N 1.335 122.378 121.300 -0.429 0.000 2.429 10 W HA 0.518 5.178 4.660 0.001 0.000 0.314 10 W C 0.631 176.913 176.519 -0.395 0.000 1.062 10 W CA 0.466 57.491 57.345 -0.533 0.000 1.211 10 W CB 1.850 30.614 29.460 -1.160 0.000 1.305 10 W HN 0.830 nan 8.180 nan 0.000 0.476 11 G N 1.181 109.943 108.800 -0.064 0.000 2.293 11 G HA2 0.254 4.214 3.960 0.001 0.000 0.282 11 G HA3 0.254 4.214 3.960 0.001 0.000 0.282 11 G C -0.704 174.175 174.900 -0.034 0.000 1.299 11 G CA -0.486 44.597 45.100 -0.029 0.000 1.018 11 G HN 0.684 nan 8.290 nan 0.000 0.478 12 G N -0.876 107.917 108.800 -0.012 0.000 2.552 12 G HA2 0.746 4.706 3.960 0.001 0.000 0.318 12 G HA3 0.746 4.706 3.960 0.001 0.000 0.318 12 G C -1.147 173.734 174.900 -0.032 0.000 1.240 12 G CA -0.320 44.775 45.100 -0.009 0.000 1.002 12 G HN 0.638 nan 8.290 nan 0.000 0.493 13 P HA 0.136 nan 4.420 nan 0.000 0.255 13 P C 1.010 178.304 177.300 -0.011 0.000 1.248 13 P CA 0.112 63.193 63.100 -0.031 0.000 0.807 13 P CB 0.381 32.065 31.700 -0.027 0.000 1.150 14 G N 0.099 108.904 108.800 0.009 0.000 2.653 14 G HA2 0.408 4.369 3.960 0.001 0.000 0.265 14 G HA3 0.408 4.369 3.960 0.001 0.000 0.265 14 G C 0.480 175.400 174.900 0.035 0.000 1.237 14 G CA 0.357 45.473 45.100 0.028 0.000 0.946 14 G HN 0.437 nan 8.290 nan 0.000 0.522 15 G N -0.513 108.319 108.800 0.053 0.000 2.645 15 G HA2 -0.226 3.734 3.960 0.001 0.000 0.246 15 G HA3 -0.226 3.734 3.960 0.001 0.000 0.246 15 G C -0.216 174.727 174.900 0.072 0.000 1.322 15 G CA 0.179 45.324 45.100 0.074 0.000 0.898 15 G HN 1.003 nan 8.290 nan 0.000 0.573 16 N N 0.109 118.877 118.700 0.113 0.000 2.362 16 N HA 0.564 5.304 4.740 0.001 0.000 0.298 16 N C 0.457 176.051 175.510 0.139 0.000 1.048 16 N CA 0.018 53.140 53.050 0.119 0.000 0.858 16 N CB 1.671 40.245 38.487 0.144 0.000 1.218 16 N HN 0.928 nan 8.380 nan 0.000 0.488 17 G N 1.557 110.393 108.800 0.060 0.000 2.442 17 G HA2 0.300 4.261 3.960 0.001 0.000 0.249 17 G HA3 0.300 4.261 3.960 0.001 0.000 0.249 17 G C -0.744 174.223 174.900 0.111 0.000 1.263 17 G CA -0.511 44.573 45.100 -0.027 0.000 0.846 17 G HN 0.619 nan 8.290 nan 0.000 0.555 18 W N 1.366 122.663 121.300 -0.004 0.000 3.107 18 W HA 0.665 5.325 4.660 0.001 0.000 0.331 18 W C -1.981 174.559 176.519 0.034 0.000 1.204 18 W CA -1.245 56.118 57.345 0.030 0.000 1.184 18 W CB 1.952 31.419 29.460 0.012 0.000 1.421 18 W HN 0.398 nan 8.180 nan 0.000 0.544 19 D N 1.408 122.080 120.400 0.453 0.000 2.602 19 D HA 0.130 4.771 4.640 0.001 0.000 0.245 19 D C 0.025 176.646 176.300 0.534 0.000 1.325 19 D CA -0.259 53.969 54.000 0.380 0.000 0.952 19 D CB 1.558 42.492 40.800 0.223 0.000 1.317 19 D HN 0.248 nan 8.370 nan 0.000 0.577 20 D N 2.248 123.071 120.400 0.705 0.000 2.347 20 D HA 0.190 4.831 4.640 0.001 0.000 0.215 20 D C 1.320 177.865 176.300 0.407 0.000 0.976 20 D CA 1.235 55.619 54.000 0.639 0.000 0.884 20 D CB 0.228 41.530 40.800 0.836 0.000 0.915 20 D HN 0.762 nan 8.370 nan 0.000 0.526 21 G N -0.204 108.761 108.800 0.275 0.000 2.587 21 G HA2 -0.168 3.792 3.960 0.001 0.000 0.212 21 G HA3 -0.168 3.792 3.960 0.001 0.000 0.212 21 G C -0.455 174.260 174.900 -0.308 0.000 1.327 21 G CA -0.304 44.725 45.100 -0.119 0.000 0.898 21 G HN 0.175 nan 8.290 nan 0.000 0.551 22 S N -0.416 114.880 115.700 -0.674 0.000 2.537 22 S HA 0.890 5.361 4.470 0.001 0.000 0.301 22 S C -0.863 173.144 174.600 -0.989 0.000 1.092 22 S CA -0.310 57.526 58.200 -0.607 0.000 1.048 22 S CB 1.601 64.536 63.200 -0.442 0.000 1.053 22 S HN 0.615 nan 8.310 nan 0.000 0.501 23 Y N -0.293 119.838 120.300 -0.281 0.000 3.175 23 Y HA 0.350 4.900 4.550 0.001 0.000 0.294 23 Y C 1.915 177.753 175.900 -0.103 0.000 1.750 23 Y CA -0.773 57.177 58.100 -0.249 0.000 1.054 23 Y CB 0.079 38.339 38.460 -0.333 0.000 1.465 23 Y HN 0.626 nan 8.280 nan 0.000 0.535 24 T N -2.346 112.298 114.554 0.150 0.000 3.037 24 T HA 0.578 4.928 4.350 0.001 0.000 0.252 24 T C 0.572 175.391 174.700 0.200 0.000 1.073 24 T CA 0.520 62.698 62.100 0.129 0.000 1.091 24 T CB 0.184 69.126 68.868 0.123 0.000 0.935 24 T HN 0.964 nan 8.240 nan 0.000 0.488 25 G N 0.394 109.324 108.800 0.215 0.000 2.321 25 G HA2 0.513 4.473 3.960 0.001 0.000 0.296 25 G HA3 0.513 4.473 3.960 0.001 0.000 0.296 25 G C -2.190 172.833 174.900 0.205 0.000 1.287 25 G CA -1.081 44.180 45.100 0.268 0.000 0.846 25 G HN 0.293 nan 8.290 nan 0.000 0.508 26 I N 0.367 121.050 120.570 0.189 0.000 2.465 26 I HA 0.469 4.639 4.170 0.001 0.000 0.291 26 I C 0.964 177.059 176.117 -0.038 0.000 1.014 26 I CA -0.725 60.621 61.300 0.077 0.000 1.093 26 I CB 2.504 40.605 38.000 0.169 0.000 1.267 26 I HN 0.599 nan 8.210 nan 0.000 0.431 27 R N 2.585 122.972 120.500 -0.188 0.000 2.140 27 R HA 0.237 4.577 4.340 0.001 0.000 0.200 27 R C 0.271 176.482 176.300 -0.149 0.000 1.069 27 R CA 0.336 56.338 56.100 -0.163 0.000 1.088 27 R CB 0.630 30.789 30.300 -0.235 0.000 1.012 27 R HN 0.572 nan 8.270 nan 0.000 0.500 28 Q N 0.455 120.113 119.800 -0.236 0.000 2.340 28 Q HA 0.435 4.776 4.340 0.001 0.000 0.276 28 Q C -1.744 174.023 176.000 -0.389 0.000 1.048 28 Q CA -0.494 55.143 55.803 -0.278 0.000 0.832 28 Q CB 2.149 30.750 28.738 -0.228 0.000 1.373 28 Q HN 0.058 nan 8.270 nan 0.000 0.409 29 I N 2.415 122.713 120.570 -0.453 0.000 2.436 29 I HA 0.396 4.567 4.170 0.001 0.000 0.289 29 I C -0.724 175.079 176.117 -0.523 0.000 1.010 29 I CA -0.569 60.373 61.300 -0.597 0.000 1.098 29 I CB 2.130 39.684 38.000 -0.744 0.000 1.266 29 I HN 0.558 nan 8.210 nan 0.000 0.434 30 E N 6.735 126.608 120.200 -0.544 0.000 2.165 30 E HA 0.602 4.952 4.350 0.001 0.000 0.266 30 E C -1.502 174.876 176.600 -0.370 0.000 0.889 30 E CA -0.733 55.436 56.400 -0.385 0.000 0.756 30 E CB 2.384 31.904 29.700 -0.300 0.000 1.131 30 E HN 0.394 nan 8.360 nan 0.000 0.411 31 L N 0.172 121.263 121.223 -0.220 0.000 2.409 31 L HA 0.732 5.072 4.340 0.001 0.000 0.255 31 L C -0.536 176.366 176.870 0.052 0.000 1.027 31 L CA -0.844 53.970 54.840 -0.043 0.000 0.834 31 L CB 1.813 43.929 42.059 0.095 0.000 1.426 31 L HN 0.346 nan 8.230 nan 0.000 0.411 32 S N 0.152 115.955 115.700 0.172 0.000 2.536 32 S HA 0.929 5.399 4.470 0.001 0.000 0.298 32 S C -0.988 173.855 174.600 0.406 0.000 1.083 32 S CA -0.410 57.924 58.200 0.223 0.000 0.995 32 S CB 1.468 64.771 63.200 0.172 0.000 1.058 32 S HN 1.346 nan 8.310 nan 0.000 0.488 33 Y N -0.407 119.994 120.300 0.168 0.000 2.670 33 Y HA 0.795 5.346 4.550 0.001 0.000 0.334 33 Y C -0.406 175.291 175.900 -0.338 0.000 1.185 33 Y CA -0.985 57.139 58.100 0.040 0.000 1.053 33 Y CB 1.037 39.535 38.460 0.063 0.000 1.298 33 Y HN 0.875 nan 8.280 nan 0.000 0.459 34 K N -0.070 119.967 120.400 -0.605 0.000 2.775 34 K HA 0.238 4.559 4.320 0.001 0.000 0.291 34 K C 0.212 176.642 176.600 -0.285 0.000 2.450 34 K CA 0.416 56.298 56.287 -0.675 0.000 1.301 34 K CB 0.151 31.902 32.500 -1.248 0.000 2.963 34 K HN 0.722 nan 8.250 nan 0.000 0.554 35 E N 0.674 120.662 120.200 -0.352 0.000 2.447 35 E HA 0.312 4.663 4.350 0.001 0.000 0.195 35 E C -0.376 175.989 176.600 -0.391 0.000 1.028 35 E CA 0.272 56.525 56.400 -0.245 0.000 0.876 35 E CB 1.452 31.086 29.700 -0.109 0.000 0.885 35 E HN 0.364 nan 8.360 nan 0.000 0.500 36 A N 0.020 122.646 122.820 -0.323 0.000 2.567 36 A HA 0.570 4.891 4.320 0.001 0.000 0.289 36 A C -1.417 176.255 177.584 0.146 0.000 1.177 36 A CA -0.715 51.223 52.037 -0.164 0.000 0.694 36 A CB 1.039 19.833 19.000 -0.343 0.000 1.292 36 A HN -0.007 nan 8.150 nan 0.000 0.425 37 I N 1.504 122.204 120.570 0.217 0.000 2.365 37 I HA 0.414 4.584 4.170 0.001 0.000 0.291 37 I C 1.203 177.533 176.117 0.356 0.000 1.004 37 I CA 0.537 62.033 61.300 0.326 0.000 1.311 37 I CB 0.743 38.918 38.000 0.290 0.000 1.401 37 I HN 0.855 nan 8.210 nan 0.000 0.491 38 G N 5.102 114.151 108.800 0.415 0.000 2.600 38 G HA2 0.068 4.029 3.960 0.001 0.000 0.225 38 G HA3 0.068 4.029 3.960 0.001 0.000 0.225 38 G C 0.245 175.260 174.900 0.193 0.000 1.623 38 G CA 0.047 45.280 45.100 0.222 0.000 0.903 38 G HN 0.538 nan 8.290 nan 0.000 0.574 39 S N -0.310 115.487 115.700 0.163 0.000 2.592 39 S HA 0.573 5.043 4.470 0.001 0.000 0.271 39 S C -1.242 173.498 174.600 0.233 0.000 1.326 39 S CA -0.021 58.261 58.200 0.137 0.000 1.024 39 S CB 1.091 64.315 63.200 0.040 0.000 0.921 39 S HN 0.318 nan 8.310 nan 0.000 0.527 40 F N 1.866 121.827 119.950 0.017 0.000 2.651 40 F HA 0.466 4.993 4.527 0.001 0.000 0.329 40 F C -0.631 175.128 175.800 -0.067 0.000 1.186 40 F CA -0.126 57.875 58.000 0.002 0.000 1.046 40 F CB 1.046 40.109 39.000 0.105 0.000 1.296 40 F HN 0.647 nan 8.300 nan 0.000 0.497 41 S N 4.731 120.098 115.700 -0.555 0.000 2.550 41 S HA 0.863 5.333 4.470 0.001 0.000 0.270 41 S C -1.662 172.577 174.600 -0.601 0.000 1.145 41 S CA -0.464 57.484 58.200 -0.421 0.000 0.852 41 S CB 1.512 64.516 63.200 -0.328 0.000 1.119 41 S HN 1.524 nan 8.310 nan 0.000 0.465 42 V N 0.587 120.218 119.914 -0.472 0.000 3.007 42 V HA 0.748 4.868 4.120 0.001 0.000 0.311 42 V C -1.581 174.174 176.094 -0.564 0.000 1.120 42 V CA -1.190 60.745 62.300 -0.609 0.000 0.980 42 V CB 1.712 33.079 31.823 -0.761 0.000 1.033 42 V HN 1.025 nan 8.190 nan 0.000 0.429 43 I N 5.401 125.669 120.570 -0.503 0.000 2.328 43 I HA 0.441 4.611 4.170 0.001 0.000 0.287 43 I C -0.815 175.069 176.117 -0.388 0.000 1.012 43 I CA -0.372 60.721 61.300 -0.344 0.000 1.195 43 I CB 1.007 38.864 38.000 -0.239 0.000 1.350 43 I HN 0.659 nan 8.210 nan 0.000 0.464 44 Y N 3.633 123.825 120.300 -0.180 0.000 2.392 44 Y HA 0.269 4.819 4.550 0.001 0.000 0.323 44 Y C 0.343 176.109 175.900 -0.223 0.000 1.291 44 Y CA -0.482 57.476 58.100 -0.236 0.000 1.345 44 Y CB 0.661 38.794 38.460 -0.545 0.000 1.320 44 Y HN 0.472 nan 8.280 nan 0.000 0.518 45 D N 0.624 120.976 120.400 -0.081 0.000 2.168 45 D HA 0.402 5.042 4.640 0.001 0.000 0.246 45 D C -1.742 174.557 176.300 -0.001 0.000 1.050 45 D CA -0.447 53.418 54.000 -0.226 0.000 0.857 45 D CB 0.973 41.340 40.800 -0.721 0.000 1.169 45 D HN 0.338 nan 8.370 nan 0.000 0.453 46 L N 3.992 125.240 121.223 0.042 0.000 2.401 46 L HA 0.444 4.785 4.340 0.001 0.000 0.263 46 L C -0.674 176.235 176.870 0.064 0.000 1.004 46 L CA -0.260 54.614 54.840 0.057 0.000 0.881 46 L CB -0.045 42.027 42.059 0.022 0.000 1.219 46 L HN 0.703 nan 8.230 nan 0.000 0.441 47 N N 3.878 122.621 118.700 0.071 0.000 2.727 47 N HA -0.200 4.541 4.740 0.001 0.000 0.249 47 N C 0.959 176.530 175.510 0.102 0.000 1.048 47 N CA 0.872 53.970 53.050 0.081 0.000 0.714 47 N CB -1.013 37.505 38.487 0.051 0.000 0.959 47 N HN 1.162 nan 8.380 nan 0.000 0.544 48 G N -1.583 107.300 108.800 0.139 0.000 2.234 48 G HA2 -0.264 3.696 3.960 0.001 0.000 0.235 48 G HA3 -0.264 3.696 3.960 0.001 0.000 0.235 48 G C -0.380 174.585 174.900 0.108 0.000 0.997 48 G CA 0.293 45.488 45.100 0.158 0.000 0.623 48 G HN 0.491 nan 8.290 nan 0.000 0.514 49 D N 1.532 121.979 120.400 0.078 0.000 2.248 49 D HA 0.594 5.235 4.640 0.001 0.000 0.246 49 D C -2.406 173.925 176.300 0.053 0.000 1.027 49 D CA -1.334 52.706 54.000 0.067 0.000 0.853 49 D CB 1.992 42.843 40.800 0.086 0.000 1.243 49 D HN 0.040 nan 8.370 nan 0.000 0.462 50 P HA 0.210 nan 4.420 nan 0.000 0.269 50 P C -1.113 176.248 177.300 0.101 0.000 1.209 50 P CA -0.155 62.947 63.100 0.004 0.000 0.776 50 P CB 0.384 32.064 31.700 -0.034 0.000 0.876 51 F N 1.600 121.502 119.950 -0.080 0.000 2.585 51 F HA 0.336 4.863 4.527 0.001 0.000 0.319 51 F C -0.638 175.113 175.800 -0.082 0.000 1.165 51 F CA -0.446 57.523 58.000 -0.052 0.000 0.949 51 F CB 1.256 40.249 39.000 -0.011 0.000 1.218 51 F HN 0.056 nan 8.300 nan 0.000 0.453 52 S N 3.971 119.455 115.700 -0.360 0.000 2.455 52 S HA 0.498 4.969 4.470 0.001 0.000 0.278 52 S C 0.523 175.045 174.600 -0.130 0.000 1.216 52 S CA -0.091 57.961 58.200 -0.247 0.000 1.055 52 S CB 0.549 63.577 63.200 -0.287 0.000 0.939 52 S HN 0.938 nan 8.310 nan 0.000 0.494 53 G N 3.956 112.806 108.800 0.084 0.000 2.562 53 G HA2 0.467 4.428 3.960 0.001 0.000 0.275 53 G HA3 0.467 4.428 3.960 0.001 0.000 0.275 53 G C -2.816 172.106 174.900 0.037 0.000 1.196 53 G CA -1.519 43.744 45.100 0.271 0.000 0.908 53 G HN 0.374 nan 8.290 nan 0.000 0.524 54 P HA 0.111 nan 4.420 nan 0.000 0.267 54 P C -0.341 176.617 177.300 -0.569 0.000 1.200 54 P CA -0.011 62.971 63.100 -0.196 0.000 0.772 54 P CB 0.490 32.134 31.700 -0.094 0.000 0.855 55 K N 2.434 122.521 120.400 -0.521 0.000 2.276 55 K HA 0.182 4.503 4.320 0.001 0.000 0.283 55 K C -0.179 175.954 176.600 -0.778 0.000 1.044 55 K CA -0.064 55.898 56.287 -0.542 0.000 0.944 55 K CB 0.263 32.585 32.500 -0.296 0.000 1.012 55 K HN 0.565 nan 8.250 nan 0.000 0.472 56 H N 0.323 119.221 119.070 -0.287 0.000 2.317 56 H HA 0.174 4.730 4.556 0.001 0.000 0.231 56 H C -0.580 174.672 175.328 -0.125 0.000 1.442 56 H CA -0.371 55.487 56.048 -0.317 0.000 1.336 56 H CB 0.430 29.797 29.762 -0.657 0.000 1.533 56 H HN 0.340 nan 8.280 nan 0.000 0.522 57 T N 0.796 115.308 114.554 -0.071 0.000 2.884 57 T HA 0.165 4.515 4.350 0.001 0.000 0.298 57 T C 0.536 175.230 174.700 -0.011 0.000 0.998 57 T CA -0.255 61.821 62.100 -0.041 0.000 1.124 57 T CB 1.212 70.037 68.868 -0.071 0.000 0.931 57 T HN 0.443 nan 8.240 nan 0.000 0.531 58 S N 1.309 117.000 115.700 -0.016 0.000 2.509 58 S HA 0.328 4.798 4.470 0.001 0.000 0.297 58 S C 0.939 175.488 174.600 -0.086 0.000 1.118 58 S CA -0.883 57.289 58.200 -0.046 0.000 1.074 58 S CB 0.950 64.102 63.200 -0.079 0.000 1.038 58 S HN 0.673 nan 8.310 nan 0.000 0.498 59 K N 2.725 123.073 120.400 -0.086 0.000 2.365 59 K HA 0.226 4.546 4.320 0.001 0.000 0.197 59 K C 0.187 176.714 176.600 -0.121 0.000 1.042 59 K CA 0.236 56.474 56.287 -0.081 0.000 0.987 59 K CB -0.185 32.285 32.500 -0.050 0.000 0.779 59 K HN 0.589 nan 8.250 nan 0.000 0.484 60 L N 3.370 124.456 121.223 -0.229 0.000 2.514 60 L HA 0.017 4.358 4.340 0.001 0.000 0.280 60 L C -1.779 174.957 176.870 -0.222 0.000 1.223 60 L CA -1.163 53.482 54.840 -0.325 0.000 0.864 60 L CB -0.189 41.374 42.059 -0.825 0.000 1.118 60 L HN -0.042 nan 8.230 nan 0.000 0.494 61 P HA 0.112 nan 4.420 nan 0.000 0.231 61 P C -1.075 176.382 177.300 0.262 0.000 1.811 61 P CA -0.035 63.111 63.100 0.077 0.000 1.051 61 P CB -0.040 31.701 31.700 0.068 0.000 1.951 62 Y N 0.949 121.225 120.300 -0.041 0.000 2.519 62 Y HA 0.358 4.908 4.550 0.001 0.000 0.324 62 Y C 1.289 177.096 175.900 -0.153 0.000 1.214 62 Y CA -2.071 55.971 58.100 -0.097 0.000 1.260 62 Y CB 1.190 39.610 38.460 -0.066 0.000 1.311 62 Y HN 0.085 nan 8.280 nan 0.000 0.505 63 K N 2.029 122.320 120.400 -0.183 0.000 2.322 63 K HA 0.205 4.526 4.320 0.001 0.000 0.283 63 K C -0.470 176.037 176.600 -0.155 0.000 1.042 63 K CA -0.435 55.703 56.287 -0.249 0.000 0.958 63 K CB 0.376 32.589 32.500 -0.479 0.000 0.984 63 K HN 0.483 nan 8.250 nan 0.000 0.473 64 N N 1.833 120.506 118.700 -0.045 0.000 2.509 64 N HA 0.306 5.046 4.740 0.001 0.000 0.287 64 N C -0.594 174.925 175.510 0.015 0.000 1.121 64 N CA -0.432 52.616 53.050 -0.004 0.000 0.977 64 N CB 1.786 40.260 38.487 -0.022 0.000 1.167 64 N HN 0.335 nan 8.380 nan 0.000 0.476 65 V N -1.469 118.433 119.914 -0.021 0.000 2.925 65 V HA 0.600 4.721 4.120 0.001 0.000 0.311 65 V C -0.581 175.437 176.094 -0.126 0.000 1.104 65 V CA -0.970 61.293 62.300 -0.063 0.000 0.954 65 V CB 2.208 33.915 31.823 -0.193 0.000 1.022 65 V HN 0.496 nan 8.190 nan 0.000 0.427 66 K N 2.940 123.283 120.400 -0.095 0.000 2.413 66 K HA 0.713 5.034 4.320 0.001 0.000 0.257 66 K C -1.362 175.156 176.600 -0.137 0.000 0.946 66 K CA -0.624 55.581 56.287 -0.137 0.000 0.823 66 K CB 1.803 34.245 32.500 -0.097 0.000 1.109 66 K HN 0.816 nan 8.250 nan 0.000 0.427 67 I N 4.098 124.503 120.570 -0.274 0.000 2.330 67 I HA 0.176 4.347 4.170 0.001 0.000 0.286 67 I C -0.319 175.570 176.117 -0.380 0.000 1.025 67 I CA -0.457 60.577 61.300 -0.443 0.000 1.197 67 I CB 1.275 38.813 38.000 -0.770 0.000 1.358 67 I HN 0.432 nan 8.210 nan 0.000 0.467 68 E N 6.523 126.596 120.200 -0.212 0.000 2.109 68 E HA 0.389 4.739 4.350 0.001 0.000 0.278 68 E C -0.903 175.657 176.600 -0.066 0.000 0.954 68 E CA -0.884 55.444 56.400 -0.120 0.000 0.779 68 E CB 1.818 31.498 29.700 -0.035 0.000 1.093 68 E HN 0.298 nan 8.360 nan 0.000 0.401 69 L N 2.814 123.999 121.223 -0.062 0.000 2.379 69 L HA 0.201 4.541 4.340 0.001 0.000 0.269 69 L C 0.759 177.695 176.870 0.109 0.000 1.084 69 L CA -0.425 54.437 54.840 0.036 0.000 0.802 69 L CB 0.538 42.634 42.059 0.061 0.000 1.175 69 L HN 0.393 nan 8.230 nan 0.000 0.448 70 K N 3.205 123.681 120.400 0.126 0.000 2.502 70 K HA 0.138 4.459 4.320 0.001 0.000 0.244 70 K C -0.271 176.425 176.600 0.160 0.000 1.249 70 K CA -0.287 56.074 56.287 0.123 0.000 1.193 70 K CB -0.485 32.064 32.500 0.082 0.000 1.674 70 K HN 0.313 nan 8.250 nan 0.000 0.302 71 F N 4.173 124.161 119.950 0.064 0.000 2.572 71 F HA 0.028 4.555 4.527 0.001 0.000 0.370 71 F C -1.044 174.803 175.800 0.079 0.000 1.103 71 F CA -1.263 56.791 58.000 0.088 0.000 1.286 71 F CB 0.785 39.830 39.000 0.074 0.000 1.105 71 F HN 0.283 nan 8.300 nan 0.000 0.583 72 P HA 0.031 nan 4.420 nan 0.000 0.272 72 P C 0.392 177.579 177.300 -0.189 0.000 1.408 72 P CA 0.210 62.778 63.100 -0.887 0.000 0.996 72 P CB 0.141 31.028 31.700 -1.355 0.000 1.481 73 D N 0.935 121.297 120.400 -0.065 0.000 2.224 73 D HA -0.088 4.552 4.640 0.001 0.000 0.205 73 D C 0.185 176.508 176.300 0.038 0.000 0.965 73 D CA 0.690 54.702 54.000 0.021 0.000 0.852 73 D CB 0.568 41.364 40.800 -0.006 0.000 0.947 73 D HN 0.303 nan 8.370 nan 0.000 0.494 74 E N -0.619 119.608 120.200 0.046 0.000 2.199 74 E HA 0.420 4.770 4.350 0.001 0.000 0.269 74 E C -1.160 175.507 176.600 0.110 0.000 0.899 74 E CA -0.703 55.672 56.400 -0.042 0.000 0.772 74 E CB 0.994 30.703 29.700 0.015 0.000 1.155 74 E HN 0.027 nan 8.360 nan 0.000 0.408 75 F N 1.347 121.365 119.950 0.113 0.000 2.686 75 F HA 0.439 4.967 4.527 0.001 0.000 0.311 75 F C -1.627 174.262 175.800 0.148 0.000 1.128 75 F CA -1.537 56.547 58.000 0.141 0.000 0.946 75 F CB 0.290 39.371 39.000 0.135 0.000 1.336 75 F HN 0.166 nan 8.300 nan 0.000 0.457 76 L N 1.971 123.437 121.223 0.405 0.000 2.499 76 L HA 0.153 4.493 4.340 0.001 0.000 0.273 76 L C 1.250 178.340 176.870 0.367 0.000 1.195 76 L CA 0.678 55.722 54.840 0.340 0.000 0.882 76 L CB 0.218 42.498 42.059 0.369 0.000 1.133 76 L HN 1.026 nan 8.230 nan 0.000 0.483 77 E N 1.275 121.619 120.200 0.241 0.000 2.447 77 E HA 0.110 4.460 4.350 0.001 0.000 0.204 77 E C -0.212 176.487 176.600 0.166 0.000 0.977 77 E CA 0.371 56.894 56.400 0.204 0.000 0.950 77 E CB 0.687 30.447 29.700 0.100 0.000 0.975 77 E HN 0.645 nan 8.360 nan 0.000 0.496 78 S N -0.557 115.246 115.700 0.172 0.000 2.558 78 S HA 0.386 4.857 4.470 0.001 0.000 0.277 78 S C -1.422 173.248 174.600 0.116 0.000 1.143 78 S CA -0.568 57.698 58.200 0.110 0.000 0.865 78 S CB 1.667 64.894 63.200 0.044 0.000 1.102 78 S HN 0.203 nan 8.310 nan 0.000 0.454 79 V N 1.888 121.816 119.914 0.023 0.000 2.588 79 V HA 0.971 5.091 4.120 0.001 0.000 0.304 79 V C -0.646 175.249 176.094 -0.333 0.000 1.042 79 V CA 0.562 62.818 62.300 -0.075 0.000 0.877 79 V CB 1.397 33.294 31.823 0.124 0.000 0.996 79 V HN 1.864 nan 8.190 nan 0.000 0.425 80 S N 4.018 119.375 115.700 -0.572 0.000 2.607 80 S HA 1.053 5.524 4.470 0.001 0.000 0.273 80 S C -0.258 173.603 174.600 -1.232 0.000 1.148 80 S CA -0.139 57.451 58.200 -1.017 0.000 0.833 80 S CB 1.648 64.466 63.200 -0.637 0.000 1.130 80 S HN 2.158 nan 8.310 nan 0.000 0.470 81 G N -0.218 107.507 108.800 -1.791 0.000 2.341 81 G HA2 0.527 4.487 3.960 0.001 0.000 0.299 81 G HA3 0.527 4.487 3.960 0.001 0.000 0.299 81 G C -2.635 171.818 174.900 -0.746 0.000 1.274 81 G CA -0.653 43.855 45.100 -0.987 0.000 0.853 81 G HN 0.658 nan 8.290 nan 0.000 0.493 82 Y N 0.072 120.321 120.300 -0.086 0.000 2.477 82 Y HA 0.676 5.227 4.550 0.001 0.000 0.347 82 Y C 0.398 176.423 175.900 0.207 0.000 0.981 82 Y CA -0.394 57.771 58.100 0.108 0.000 1.033 82 Y CB 2.775 41.273 38.460 0.063 0.000 1.245 82 Y HN 0.713 nan 8.280 nan 0.000 0.455 83 T N -0.278 114.478 114.554 0.337 0.000 2.841 83 T HA 0.945 5.296 4.350 0.001 0.000 0.283 83 T C -0.204 174.620 174.700 0.206 0.000 1.000 83 T CA -0.664 61.584 62.100 0.246 0.000 0.977 83 T CB 1.714 70.700 68.868 0.196 0.000 0.979 83 T HN 1.076 nan 8.240 nan 0.000 0.446 84 G N 2.142 111.043 108.800 0.168 0.000 2.489 84 G HA2 0.589 4.549 3.960 0.001 0.000 0.291 84 G HA3 0.589 4.549 3.960 0.001 0.000 0.291 84 G C -3.513 171.480 174.900 0.155 0.000 1.487 84 G CA -1.096 44.095 45.100 0.153 0.000 0.795 84 G HN 0.640 nan 8.290 nan 0.000 0.513 85 P HA 0.472 nan 4.420 nan 0.000 0.272 85 P C -1.102 176.365 177.300 0.279 0.000 1.240 85 P CA -0.231 62.976 63.100 0.177 0.000 0.791 85 P CB 0.516 32.294 31.700 0.130 0.000 0.978 86 F N 1.041 121.036 119.950 0.074 0.000 2.716 86 F HA 0.272 4.800 4.527 0.001 0.000 0.354 86 F C 1.106 176.946 175.800 0.066 0.000 1.168 86 F CA -0.540 57.507 58.000 0.078 0.000 1.045 86 F CB 0.318 39.378 39.000 0.100 0.000 1.311 86 F HN 0.185 nan 8.300 nan 0.000 0.477 87 S N 3.528 119.201 115.700 -0.044 0.000 2.390 87 S HA -0.326 4.144 4.470 0.001 0.000 0.234 87 S C 2.203 176.597 174.600 -0.343 0.000 1.063 87 S CA 2.161 60.266 58.200 -0.157 0.000 1.108 87 S CB -0.527 62.627 63.200 -0.078 0.000 0.975 87 S HN 0.789 nan 8.310 nan 0.000 0.442 88 A N 0.480 122.853 122.820 -0.745 0.000 2.194 88 A HA 0.011 4.331 4.320 0.001 0.000 0.220 88 A C 1.768 179.105 177.584 -0.410 0.000 1.162 88 A CA 1.051 52.706 52.037 -0.637 0.000 0.674 88 A CB -0.596 17.867 19.000 -0.896 0.000 0.789 88 A HN 0.530 nan 8.150 nan 0.000 0.470 89 L N -1.426 119.583 121.223 -0.357 0.000 2.628 89 L HA 0.224 4.564 4.340 0.001 0.000 0.229 89 L C 1.710 178.555 176.870 -0.042 0.000 1.137 89 L CA 0.182 54.957 54.840 -0.108 0.000 0.909 89 L CB -0.283 41.784 42.059 0.014 0.000 1.137 89 L HN 0.386 nan 8.230 nan 0.000 0.470 90 A N 0.723 123.510 122.820 -0.056 0.000 2.411 90 A HA -0.237 4.084 4.320 0.001 0.000 0.311 90 A C 0.998 178.590 177.584 0.013 0.000 1.431 90 A CA 0.934 52.965 52.037 -0.011 0.000 0.971 90 A CB -2.090 16.901 19.000 -0.015 0.000 0.964 90 A HN 0.484 nan 8.150 nan 0.000 0.384 91 T N 1.511 116.083 114.554 0.031 0.000 2.897 91 T HA 0.176 4.526 4.350 0.001 0.000 0.304 91 T C -0.050 174.675 174.700 0.041 0.000 1.051 91 T CA 0.072 62.199 62.100 0.044 0.000 1.132 91 T CB -0.069 68.831 68.868 0.053 0.000 1.066 91 T HN 0.691 nan 8.240 nan 0.000 0.518 92 P HA -0.326 nan 4.420 nan 0.000 0.255 92 P C 0.602 177.940 177.300 0.063 0.000 0.776 92 P CA 2.247 65.378 63.100 0.053 0.000 1.093 92 P CB -1.334 30.390 31.700 0.040 0.000 0.807 93 T N -1.014 113.575 114.554 0.059 0.000 2.849 93 T HA 0.165 4.515 4.350 0.001 0.000 0.289 93 T C -2.327 172.423 174.700 0.084 0.000 1.010 93 T CA -0.931 61.206 62.100 0.061 0.000 1.161 93 T CB -0.773 68.123 68.868 0.047 0.000 0.989 93 T HN 0.148 nan 8.240 nan 0.000 0.523 94 P HA 0.347 nan 4.420 nan 0.000 0.269 94 P C -0.292 177.067 177.300 0.098 0.000 1.209 94 P CA -0.499 62.658 63.100 0.095 0.000 0.776 94 P CB 0.655 32.402 31.700 0.078 0.000 0.876 95 V N -0.068 119.919 119.914 0.121 0.000 3.130 95 V HA 0.493 4.614 4.120 0.001 0.000 0.310 95 V C -0.647 175.519 176.094 0.120 0.000 1.158 95 V CA -1.099 61.273 62.300 0.119 0.000 1.029 95 V CB 2.044 33.957 31.823 0.150 0.000 1.057 95 V HN 0.127 nan 8.190 nan 0.000 0.436 96 V N 4.237 124.223 119.914 0.120 0.000 2.415 96 V HA 0.348 4.469 4.120 0.001 0.000 0.267 96 V C 1.422 177.595 176.094 0.133 0.000 1.042 96 V CA -0.204 62.189 62.300 0.155 0.000 1.000 96 V CB 0.257 32.171 31.823 0.151 0.000 1.015 96 V HN 0.926 nan 8.190 nan 0.000 0.478 97 R N 2.162 122.741 120.500 0.132 0.000 2.140 97 R HA 0.194 4.534 4.340 0.001 0.000 0.213 97 R C 0.828 177.171 176.300 0.072 0.000 1.059 97 R CA 0.417 56.544 56.100 0.044 0.000 1.000 97 R CB 0.298 30.620 30.300 0.036 0.000 0.910 97 R HN 0.612 nan 8.270 nan 0.000 0.455 98 S N -0.424 115.365 115.700 0.148 0.000 2.556 98 S HA 0.625 5.096 4.470 0.001 0.000 0.271 98 S C -1.961 172.691 174.600 0.087 0.000 1.135 98 S CA -0.649 57.621 58.200 0.116 0.000 0.858 98 S CB 1.089 64.348 63.200 0.099 0.000 1.114 98 S HN -0.039 nan 8.310 nan 0.000 0.468 99 L N 2.216 123.454 121.223 0.025 0.000 2.445 99 L HA 0.743 5.084 4.340 0.001 0.000 0.262 99 L C -0.779 175.946 176.870 -0.240 0.000 0.974 99 L CA 0.067 54.833 54.840 -0.123 0.000 0.822 99 L CB 2.117 44.194 42.059 0.030 0.000 1.339 99 L HN 0.809 nan 8.230 nan 0.000 0.409 100 T N 3.274 117.546 114.554 -0.471 0.000 2.971 100 T HA 0.660 5.010 4.350 0.001 0.000 0.304 100 T C -1.207 173.230 174.700 -0.439 0.000 1.038 100 T CA -0.238 61.653 62.100 -0.349 0.000 1.007 100 T CB 0.857 69.591 68.868 -0.223 0.000 1.055 100 T HN 0.122 nan 8.240 nan 0.000 0.451 101 F N 2.147 122.172 119.950 0.125 0.000 2.507 101 F HA 0.592 5.119 4.527 0.001 0.000 0.325 101 F C 0.524 176.453 175.800 0.214 0.000 1.116 101 F CA -0.972 57.143 58.000 0.192 0.000 0.930 101 F CB 1.760 40.909 39.000 0.247 0.000 1.146 101 F HN 0.144 nan 8.300 nan 0.000 0.447 102 K N 1.529 122.122 120.400 0.322 0.000 2.259 102 K HA 0.628 4.948 4.320 0.001 0.000 0.252 102 K C -0.601 176.129 176.600 0.216 0.000 0.936 102 K CA -0.819 55.598 56.287 0.217 0.000 0.810 102 K CB 2.383 34.943 32.500 0.100 0.000 1.143 102 K HN 0.536 nan 8.250 nan 0.000 0.427 103 T N 0.709 115.362 114.554 0.165 0.000 2.943 103 T HA 0.075 4.425 4.350 0.001 0.000 0.284 103 T C 1.220 175.886 174.700 -0.056 0.000 1.015 103 T CA -0.687 61.461 62.100 0.080 0.000 1.042 103 T CB 0.794 69.748 68.868 0.144 0.000 1.055 103 T HN 0.773 nan 8.240 nan 0.000 0.500 104 N N 0.992 119.543 118.700 -0.250 0.000 2.453 104 N HA -0.057 4.684 4.740 0.001 0.000 0.183 104 N C 1.176 176.571 175.510 -0.191 0.000 1.041 104 N CA 0.516 53.381 53.050 -0.310 0.000 0.900 104 N CB 0.165 38.200 38.487 -0.754 0.000 0.961 104 N HN 0.165 nan 8.380 nan 0.000 0.443 105 K N -0.158 120.152 120.400 -0.150 0.000 2.444 105 K HA 0.120 4.440 4.320 0.001 0.000 0.193 105 K C 1.047 177.616 176.600 -0.051 0.000 1.024 105 K CA 0.590 56.827 56.287 -0.084 0.000 1.077 105 K CB 0.234 32.701 32.500 -0.056 0.000 0.833 105 K HN 0.486 nan 8.250 nan 0.000 0.517 106 G N 1.833 110.606 108.800 -0.046 0.000 2.176 106 G HA2 -0.302 3.659 3.960 0.001 0.000 0.253 106 G HA3 -0.302 3.659 3.960 0.001 0.000 0.253 106 G C -0.053 174.816 174.900 -0.051 0.000 0.979 106 G CA -0.083 44.994 45.100 -0.039 0.000 0.641 106 G HN 0.324 nan 8.290 nan 0.000 0.530 107 R N 0.525 120.997 120.500 -0.046 0.000 2.441 107 R HA 0.575 4.915 4.340 0.001 0.000 0.284 107 R C -0.357 175.862 176.300 -0.134 0.000 1.070 107 R CA 0.202 56.219 56.100 -0.139 0.000 1.047 107 R CB 0.922 31.127 30.300 -0.158 0.000 1.016 107 R HN 0.131 nan 8.270 nan 0.000 0.477 108 T N 3.103 117.498 114.554 -0.266 0.000 2.824 108 T HA 0.392 4.742 4.350 0.001 0.000 0.282 108 T C -0.914 173.581 174.700 -0.342 0.000 0.993 108 T CA -0.494 61.513 62.100 -0.154 0.000 0.967 108 T CB 0.571 69.371 68.868 -0.113 0.000 0.960 108 T HN 0.246 nan 8.240 nan 0.000 0.441 109 F N 2.876 122.860 119.950 0.057 0.000 2.332 109 F HA 0.550 5.078 4.527 0.001 0.000 0.368 109 F C 1.354 176.983 175.800 -0.285 0.000 1.110 109 F CA -0.039 57.999 58.000 0.063 0.000 1.087 109 F CB 0.599 39.778 39.000 0.298 0.000 1.235 109 F HN 0.963 nan 8.300 nan 0.000 0.470 110 G N 4.436 112.996 108.800 -0.400 0.000 2.564 110 G HA2 -0.244 3.716 3.960 0.001 0.000 0.273 110 G HA3 -0.244 3.716 3.960 0.001 0.000 0.273 110 G C -2.550 172.059 174.900 -0.485 0.000 1.242 110 G CA -1.039 43.573 45.100 -0.813 0.000 0.951 110 G HN 0.576 nan 8.290 nan 0.000 0.564 111 P HA 0.002 nan 4.420 nan 0.000 0.250 111 P C -0.899 176.096 177.300 -0.508 0.000 1.095 111 P CA 1.125 63.987 63.100 -0.395 0.000 0.774 111 P CB -0.539 31.030 31.700 -0.219 0.000 0.678 112 Y N 2.928 123.084 120.300 -0.239 0.000 2.331 112 Y HA 0.617 5.168 4.550 0.001 0.000 0.338 112 Y C 1.489 177.247 175.900 -0.236 0.000 0.992 112 Y CA 0.510 58.279 58.100 -0.551 0.000 1.121 112 Y CB 1.471 39.545 38.460 -0.643 0.000 1.184 112 Y HN 0.917 nan 8.280 nan 0.000 0.469 113 G N 2.461 111.298 108.800 0.063 0.000 2.610 113 G HA2 -0.169 3.792 3.960 0.001 0.000 0.304 113 G HA3 -0.169 3.792 3.960 0.001 0.000 0.304 113 G C -1.535 173.364 174.900 -0.001 0.000 1.309 113 G CA -1.182 43.984 45.100 0.110 0.000 0.906 113 G HN 0.484 nan 8.290 nan 0.000 0.521 114 D N 0.661 121.029 120.400 -0.052 0.000 2.317 114 D HA 0.444 5.085 4.640 0.001 0.000 0.252 114 D C 0.644 176.839 176.300 -0.175 0.000 1.174 114 D CA 0.059 53.998 54.000 -0.102 0.000 0.866 114 D CB 1.407 42.148 40.800 -0.098 0.000 1.127 114 D HN 0.521 nan 8.370 nan 0.000 0.467 115 E N 2.183 122.204 120.200 -0.299 0.000 2.148 115 E HA 0.037 4.388 4.350 0.001 0.000 0.308 115 E C -0.573 175.522 176.600 -0.841 0.000 1.278 115 E CA -0.048 55.931 56.400 -0.701 0.000 1.368 115 E CB 0.071 29.423 29.700 -0.580 0.000 1.229 115 E HN 0.355 nan 8.360 nan 0.000 0.494 116 E N 1.310 121.218 120.200 -0.486 0.000 2.272 116 E HA 0.557 4.908 4.350 0.001 0.000 0.269 116 E C -0.073 176.574 176.600 0.079 0.000 0.877 116 E CA -0.201 56.080 56.400 -0.199 0.000 0.755 116 E CB 1.249 30.898 29.700 -0.085 0.000 1.192 116 E HN 0.432 nan 8.360 nan 0.000 0.422 117 G N 2.045 110.956 108.800 0.185 0.000 2.341 117 G HA2 -0.157 3.804 3.960 0.001 0.000 0.196 117 G HA3 -0.157 3.804 3.960 0.001 0.000 0.196 117 G C -0.820 174.287 174.900 0.346 0.000 1.231 117 G CA -0.381 44.873 45.100 0.258 0.000 1.155 117 G HN 0.521 nan 8.290 nan 0.000 0.529 118 T N 1.006 115.720 114.554 0.268 0.000 2.767 118 T HA 0.515 4.866 4.350 0.001 0.000 0.288 118 T C -0.389 174.372 174.700 0.102 0.000 0.963 118 T CA 0.050 62.266 62.100 0.194 0.000 1.019 118 T CB 1.343 70.300 68.868 0.149 0.000 0.923 118 T HN 0.662 nan 8.240 nan 0.000 0.468 119 Y N 4.635 124.786 120.300 -0.249 0.000 2.346 119 Y HA 0.488 5.039 4.550 0.001 0.000 0.330 119 Y C -0.517 175.213 175.900 -0.283 0.000 1.178 119 Y CA -1.516 56.202 58.100 -0.637 0.000 1.331 119 Y CB 0.292 38.367 38.460 -0.643 0.000 1.253 119 Y HN 0.615 nan 8.280 nan 0.000 0.529 120 F N 3.803 123.109 119.950 -1.074 0.000 2.588 120 F HA 0.614 5.142 4.527 0.001 0.000 0.310 120 F C -1.734 173.249 175.800 -1.361 0.000 1.082 120 F CA -1.222 56.156 58.000 -1.035 0.000 0.929 120 F CB 1.578 39.938 39.000 -1.067 0.000 1.254 120 F HN 0.433 nan 8.300 nan 0.000 0.455 121 N N 3.156 121.334 118.700 -0.869 0.000 2.478 121 N HA 0.474 5.214 4.740 0.001 0.000 0.291 121 N C -2.480 172.808 175.510 -0.369 0.000 1.090 121 N CA -0.506 52.114 53.050 -0.716 0.000 0.911 121 N CB 1.956 40.090 38.487 -0.588 0.000 1.546 121 N HN 0.932 nan 8.380 nan 0.000 0.500 122 L N 5.123 126.165 121.223 -0.301 0.000 2.384 122 L HA 0.700 5.040 4.340 0.001 0.000 0.261 122 L C -2.663 174.189 176.870 -0.031 0.000 1.024 122 L CA -1.652 53.120 54.840 -0.113 0.000 0.899 122 L CB 1.207 43.223 42.059 -0.071 0.000 1.243 122 L HN 0.450 nan 8.230 nan 0.000 0.449 123 P HA 0.393 nan 4.420 nan 0.000 0.293 123 P C -0.845 176.491 177.300 0.060 0.000 1.300 123 P CA -0.009 63.107 63.100 0.027 0.000 0.792 123 P CB 1.013 32.724 31.700 0.019 0.000 0.925 124 I N 2.701 123.324 120.570 0.088 0.000 2.330 124 I HA 0.235 4.405 4.170 0.001 0.000 0.289 124 I C 1.386 177.567 176.117 0.108 0.000 1.001 124 I CA -0.179 61.183 61.300 0.104 0.000 1.193 124 I CB 1.677 39.758 38.000 0.136 0.000 1.345 124 I HN 0.389 nan 8.210 nan 0.000 0.461 125 E N 3.658 123.908 120.200 0.084 0.000 2.140 125 E HA 0.008 4.358 4.350 0.001 0.000 0.191 125 E C 0.100 176.751 176.600 0.085 0.000 0.973 125 E CA 0.524 56.972 56.400 0.080 0.000 0.829 125 E CB 0.452 30.187 29.700 0.057 0.000 0.781 125 E HN 0.564 nan 8.360 nan 0.000 0.466 126 N N -0.897 117.844 118.700 0.070 0.000 2.425 126 N HA 0.419 5.159 4.740 0.001 0.000 0.289 126 N C -1.111 174.417 175.510 0.031 0.000 1.074 126 N CA 0.494 53.574 53.050 0.050 0.000 0.905 126 N CB 1.991 40.498 38.487 0.034 0.000 1.586 126 N HN 0.194 nan 8.380 nan 0.000 0.490 127 G N 0.688 109.486 108.800 -0.003 0.000 2.355 127 G HA2 0.251 4.211 3.960 0.001 0.000 0.619 127 G HA3 0.251 4.211 3.960 0.001 0.000 0.619 127 G C -2.523 172.347 174.900 -0.049 0.000 1.337 127 G CA -0.921 44.166 45.100 -0.022 0.000 0.993 127 G HN 0.468 nan 8.290 nan 0.000 0.599 128 L N 0.006 121.203 121.223 -0.044 0.000 2.401 128 L HA 0.659 4.999 4.340 0.001 0.000 0.266 128 L C 0.493 177.385 176.870 0.038 0.000 0.991 128 L CA -0.991 53.826 54.840 -0.037 0.000 0.818 128 L CB 1.786 43.783 42.059 -0.102 0.000 1.321 128 L HN 0.675 nan 8.230 nan 0.000 0.413 129 I N 2.490 123.110 120.570 0.084 0.000 2.471 129 I HA 0.135 4.305 4.170 0.001 0.000 0.286 129 I C 0.730 176.899 176.117 0.086 0.000 1.079 129 I CA 0.136 61.467 61.300 0.051 0.000 1.398 129 I CB 1.275 39.289 38.000 0.024 0.000 1.403 129 I HN 0.283 nan 8.210 nan 0.000 0.530 130 V N 5.483 125.448 119.914 0.085 0.000 3.346 130 V HA 0.473 4.593 4.120 0.001 0.000 0.309 130 V C 0.368 176.592 176.094 0.218 0.000 1.457 130 V CA 0.434 62.824 62.300 0.150 0.000 1.069 130 V CB 0.612 32.480 31.823 0.076 0.000 0.944 130 V HN 0.958 nan 8.190 nan 0.000 0.449 131 G N -0.660 108.273 108.800 0.222 0.000 2.377 131 G HA2 0.452 4.413 3.960 0.001 0.000 0.297 131 G HA3 0.452 4.413 3.960 0.001 0.000 0.297 131 G C -1.823 173.219 174.900 0.238 0.000 1.547 131 G CA -0.514 44.819 45.100 0.388 0.000 0.833 131 G HN -0.080 nan 8.290 nan 0.000 0.583 132 F N 0.325 120.667 119.950 0.652 0.000 2.561 132 F HA 0.823 5.351 4.527 0.001 0.000 0.321 132 F C 0.428 176.427 175.800 0.331 0.000 1.065 132 F CA -0.711 57.579 58.000 0.483 0.000 0.934 132 F CB 2.920 42.366 39.000 0.743 0.000 1.215 132 F HN 0.480 nan 8.300 nan 0.000 0.471 133 K N 0.830 121.268 120.400 0.063 0.000 2.477 133 K HA 0.845 5.166 4.320 0.001 0.000 0.255 133 K C -0.849 175.153 176.600 -0.996 0.000 0.952 133 K CA -0.615 55.410 56.287 -0.436 0.000 0.826 133 K CB 2.512 34.763 32.500 -0.414 0.000 1.331 133 K HN 0.873 nan 8.250 nan 0.000 0.437 134 G N 1.661 109.466 108.800 -1.659 0.000 2.325 134 G HA2 0.334 4.294 3.960 0.001 0.000 0.295 134 G HA3 0.334 4.294 3.960 0.001 0.000 0.295 134 G C -1.846 172.233 174.900 -1.367 0.000 1.274 134 G CA -0.912 43.329 45.100 -1.431 0.000 0.857 134 G HN 0.501 nan 8.290 nan 0.000 0.499 135 R N -0.546 119.582 120.500 -0.620 0.000 2.621 135 R HA 0.716 5.056 4.340 0.001 0.000 0.284 135 R C -1.464 174.947 176.300 0.185 0.000 0.998 135 R CA -0.690 55.290 56.100 -0.200 0.000 0.895 135 R CB 2.454 32.676 30.300 -0.130 0.000 1.195 135 R HN 0.478 nan 8.270 nan 0.000 0.450 136 T N 0.845 115.617 114.554 0.363 0.000 2.921 136 T HA 0.475 4.825 4.350 0.001 0.000 0.297 136 T C 0.031 174.857 174.700 0.210 0.000 1.013 136 T CA -0.585 61.714 62.100 0.331 0.000 0.990 136 T CB 2.044 71.149 68.868 0.395 0.000 1.023 136 T HN 0.778 nan 8.240 nan 0.000 0.447 137 G N 1.194 110.084 108.800 0.151 0.000 2.667 137 G HA2 0.240 4.201 3.960 0.001 0.000 0.209 137 G HA3 0.240 4.201 3.960 0.001 0.000 0.209 137 G C 0.301 175.255 174.900 0.089 0.000 1.963 137 G CA -0.044 45.121 45.100 0.109 0.000 0.728 137 G HN 0.552 nan 8.290 nan 0.000 0.807 138 D N -0.054 120.392 120.400 0.077 0.000 2.301 138 D HA 0.168 4.809 4.640 0.001 0.000 0.206 138 D C 1.244 177.570 176.300 0.044 0.000 0.979 138 D CA 0.232 54.261 54.000 0.047 0.000 0.874 138 D CB 0.566 41.391 40.800 0.042 0.000 0.968 138 D HN 0.290 nan 8.370 nan 0.000 0.510 139 L N -1.875 119.406 121.223 0.098 0.000 2.170 139 L HA 0.505 4.845 4.340 0.001 0.000 0.247 139 L C -1.291 175.678 176.870 0.164 0.000 1.078 139 L CA -0.924 53.991 54.840 0.126 0.000 0.936 139 L CB 1.341 43.486 42.059 0.143 0.000 1.528 139 L HN -0.252 nan 8.230 nan 0.000 0.455 140 L N 1.719 123.054 121.223 0.187 0.000 2.342 140 L HA 0.268 4.609 4.340 0.001 0.000 0.285 140 L C 0.196 177.147 176.870 0.136 0.000 1.095 140 L CA 0.611 55.564 54.840 0.189 0.000 0.843 140 L CB 0.085 42.257 42.059 0.189 0.000 1.201 140 L HN 0.664 nan 8.230 nan 0.000 0.445 141 D N 3.159 123.626 120.400 0.112 0.000 2.137 141 D HA 0.214 4.854 4.640 0.001 0.000 0.202 141 D C 0.258 176.567 176.300 0.014 0.000 0.970 141 D CA 1.426 55.467 54.000 0.068 0.000 0.837 141 D CB 0.258 41.090 40.800 0.053 0.000 0.981 141 D HN 0.638 nan 8.370 nan 0.000 0.475 142 A N -0.524 122.270 122.820 -0.044 0.000 2.587 142 A HA 0.672 4.992 4.320 0.001 0.000 0.293 142 A C -1.812 175.658 177.584 -0.191 0.000 1.087 142 A CA -0.499 51.466 52.037 -0.119 0.000 0.692 142 A CB 1.449 20.347 19.000 -0.171 0.000 1.291 142 A HN 0.031 nan 8.150 nan 0.000 0.407 143 I N -0.111 120.347 120.570 -0.187 0.000 2.722 143 I HA 0.777 4.947 4.170 0.001 0.000 0.295 143 I C 0.093 176.153 176.117 -0.095 0.000 1.161 143 I CA 0.140 61.335 61.300 -0.174 0.000 1.032 143 I CB 2.190 40.134 38.000 -0.093 0.000 1.244 143 I HN 1.135 nan 8.210 nan 0.000 0.421 144 G N 6.093 114.830 108.800 -0.106 0.000 2.694 144 G HA2 0.771 4.732 3.960 0.001 0.000 0.290 144 G HA3 0.771 4.732 3.960 0.001 0.000 0.290 144 G C -1.930 172.945 174.900 -0.041 0.000 1.386 144 G CA -0.530 44.495 45.100 -0.126 0.000 0.872 144 G HN 0.496 nan 8.290 nan 0.000 0.475 145 I N 0.050 120.550 120.570 -0.116 0.000 2.647 145 I HA 0.404 4.574 4.170 0.001 0.000 0.295 145 I C -0.832 175.135 176.117 -0.251 0.000 1.078 145 I CA -0.771 60.425 61.300 -0.174 0.000 1.048 145 I CB 2.480 40.480 38.000 -0.001 0.000 1.239 145 I HN 0.376 nan 8.210 nan 0.000 0.421 146 H N 6.460 125.484 119.070 -0.077 0.000 2.457 146 H HA 0.679 5.236 4.556 0.001 0.000 0.335 146 H C -0.841 174.460 175.328 -0.046 0.000 1.115 146 H CA -0.365 55.651 56.048 -0.054 0.000 1.219 146 H CB 1.708 31.442 29.762 -0.046 0.000 1.471 146 H HN 0.390 nan 8.280 nan 0.000 0.491 147 M N 1.163 120.821 119.600 0.097 0.000 2.572 147 M HA 0.444 4.924 4.480 0.001 0.000 0.299 147 M C -0.401 175.914 176.300 0.025 0.000 1.205 147 M CA -0.526 54.804 55.300 0.050 0.000 0.876 147 M CB 2.558 35.184 32.600 0.043 0.000 1.728 147 M HN 0.397 nan 8.290 nan 0.000 0.458 148 S N 0.845 116.550 115.700 0.009 0.000 2.671 148 S HA 0.707 5.178 4.470 0.001 0.000 0.277 148 S C -1.431 173.157 174.600 -0.021 0.000 1.165 148 S CA -0.773 57.421 58.200 -0.010 0.000 0.822 148 S CB 1.814 65.003 63.200 -0.018 0.000 1.150 148 S HN 0.426 nan 8.310 nan 0.000 0.479 149 L N 0.000 121.207 121.223 -0.027 0.000 2.949 149 L HA 0.000 4.340 4.340 0.001 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