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_B 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 0.000 174.544 174.600 -0.094 0.000 1.055 2 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 2 S CB 0.000 63.146 63.200 -0.091 0.000 0.593 3 Q N -0.197 119.552 119.800 -0.085 0.000 2.495 3 Q HA 0.901 5.242 4.340 0.001 0.000 0.283 3 Q C -1.063 174.879 176.000 -0.097 0.000 1.097 3 Q CA -0.903 54.846 55.803 -0.090 0.000 0.836 3 Q CB 2.093 30.794 28.738 -0.062 0.000 1.426 3 Q HN 0.674 nan 8.270 nan 0.000 0.459 4 T N 0.041 114.537 114.554 -0.097 0.000 2.843 4 T HA 0.445 4.796 4.350 0.001 0.000 0.302 4 T C -0.921 173.770 174.700 -0.015 0.000 1.232 4 T CA -0.747 61.306 62.100 -0.078 0.000 1.009 4 T CB 1.224 70.000 68.868 -0.154 0.000 1.254 4 T HN 0.523 nan 8.240 nan 0.000 0.504 5 I N 3.019 123.598 120.570 0.014 0.000 2.471 5 I HA 0.219 4.390 4.170 0.001 0.000 0.286 5 I C 0.261 176.433 176.117 0.092 0.000 1.079 5 I CA 0.236 61.556 61.300 0.034 0.000 1.398 5 I CB 1.050 39.064 38.000 0.023 0.000 1.403 5 I HN 0.502 nan 8.210 nan 0.000 0.530 6 T N 6.211 120.811 114.554 0.076 0.000 2.792 6 T HA 0.457 4.808 4.350 0.001 0.000 0.280 6 T C -0.419 174.248 174.700 -0.055 0.000 0.990 6 T CA -0.416 61.716 62.100 0.054 0.000 0.960 6 T CB 2.111 71.008 68.868 0.049 0.000 0.939 6 T HN 0.220 nan 8.240 nan 0.000 0.439 7 V N 2.977 122.833 119.914 -0.096 0.000 2.588 7 V HA 0.850 4.971 4.120 0.001 0.000 0.304 7 V C 0.491 176.397 176.094 -0.314 0.000 1.042 7 V CA 0.742 62.968 62.300 -0.124 0.000 0.877 7 V CB 1.222 33.057 31.823 0.021 0.000 0.996 7 V HN 1.295 nan 8.190 nan 0.000 0.425 8 G N 4.285 112.740 108.800 -0.575 0.000 2.587 8 G HA2 0.150 4.111 3.960 0.001 0.000 0.212 8 G HA3 0.150 4.111 3.960 0.001 0.000 0.212 8 G C -0.125 174.231 174.900 -0.906 0.000 1.327 8 G CA 0.018 44.382 45.100 -1.227 0.000 0.898 8 G HN 1.852 nan 8.290 nan 0.000 0.551 9 S N -1.317 113.798 115.700 -0.975 0.000 2.368 9 S HA 0.273 4.744 4.470 0.001 0.000 0.249 9 S C -1.146 173.085 174.600 -0.616 0.000 0.630 9 S CA 0.067 57.919 58.200 -0.580 0.000 0.773 9 S CB -0.767 62.182 63.200 -0.417 0.000 1.273 9 S HN 1.016 nan 8.310 nan 0.000 0.458 10 W N 3.074 124.120 121.300 -0.423 0.000 2.361 10 W HA 0.600 5.260 4.660 0.000 0.000 0.309 10 W C 0.809 177.124 176.519 -0.341 0.000 1.122 10 W CA 0.459 57.510 57.345 -0.490 0.000 1.208 10 W CB 1.296 30.110 29.460 -1.077 0.000 1.246 10 W HN 1.104 nan 8.180 nan 0.000 0.490 11 G N 1.146 109.936 108.800 -0.017 0.000 2.315 11 G HA2 0.237 4.198 3.960 0.001 0.000 0.296 11 G HA3 0.237 4.198 3.960 0.001 0.000 0.296 11 G C -0.612 174.281 174.900 -0.012 0.000 1.289 11 G CA -0.524 44.579 45.100 0.005 0.000 0.996 11 G HN 0.696 nan 8.290 nan 0.000 0.487 12 G N -0.961 107.843 108.800 0.007 0.000 2.568 12 G HA2 0.750 4.711 3.960 0.001 0.000 0.293 12 G HA3 0.750 4.711 3.960 0.001 0.000 0.293 12 G C -1.724 173.165 174.900 -0.018 0.000 1.347 12 G CA -0.330 44.772 45.100 0.003 0.000 1.039 12 G HN 0.703 nan 8.290 nan 0.000 0.523 13 P HA 0.225 nan 4.420 nan 0.000 0.266 13 P C 0.543 177.843 177.300 0.001 0.000 1.561 13 P CA -0.070 63.018 63.100 -0.021 0.000 1.089 13 P CB 0.731 32.416 31.700 -0.024 0.000 1.534 14 G N -0.282 108.529 108.800 0.019 0.000 2.504 14 G HA2 0.539 4.500 3.960 0.001 0.000 0.288 14 G HA3 0.539 4.500 3.960 0.001 0.000 0.288 14 G C 0.156 175.081 174.900 0.042 0.000 1.182 14 G CA 0.098 45.219 45.100 0.035 0.000 0.894 14 G HN 0.406 nan 8.290 nan 0.000 0.521 15 G N -0.473 108.358 108.800 0.052 0.000 2.746 15 G HA2 -0.194 3.767 3.960 0.001 0.000 0.685 15 G HA3 -0.194 3.767 3.960 0.001 0.000 0.685 15 G C -0.444 174.494 174.900 0.063 0.000 1.350 15 G CA -0.349 44.792 45.100 0.069 0.000 0.837 15 G HN 0.876 nan 8.290 nan 0.000 0.564 16 N N 0.341 119.092 118.700 0.085 0.000 2.438 16 N HA 0.533 5.273 4.740 0.001 0.000 0.282 16 N C 0.865 176.437 175.510 0.103 0.000 1.037 16 N CA 0.005 53.104 53.050 0.082 0.000 0.942 16 N CB 1.096 39.634 38.487 0.084 0.000 1.136 16 N HN 0.979 nan 8.380 nan 0.000 0.481 17 G N 1.337 110.174 108.800 0.061 0.000 2.484 17 G HA2 0.146 4.107 3.960 0.001 0.000 0.235 17 G HA3 0.146 4.107 3.960 0.001 0.000 0.235 17 G C -0.931 174.044 174.900 0.125 0.000 1.282 17 G CA 0.016 45.134 45.100 0.029 0.000 0.857 17 G HN 0.676 nan 8.290 nan 0.000 0.571 18 W N 1.455 122.739 121.300 -0.027 0.000 3.083 18 W HA 0.715 5.376 4.660 0.002 0.000 0.333 18 W C -1.935 174.627 176.519 0.071 0.000 1.217 18 W CA -1.639 55.702 57.345 -0.006 0.000 1.170 18 W CB 1.687 31.021 29.460 -0.209 0.000 1.437 18 W HN 0.481 nan 8.180 nan 0.000 0.557 19 D N 1.474 122.139 120.400 0.441 0.000 2.966 19 D HA 0.166 4.807 4.640 0.001 0.000 0.222 19 D C -0.539 176.101 176.300 0.567 0.000 1.292 19 D CA -0.277 53.929 54.000 0.345 0.000 0.907 19 D CB 2.134 43.057 40.800 0.206 0.000 1.621 19 D HN 0.716 nan 8.370 nan 0.000 0.557 20 E N 1.347 121.940 120.200 0.655 0.000 2.474 20 E HA 0.346 4.697 4.350 0.001 0.000 0.195 20 E C 1.127 177.935 176.600 0.346 0.000 1.039 20 E CA 0.159 56.919 56.400 0.602 0.000 0.881 20 E CB 0.514 30.692 29.700 0.795 0.000 0.970 20 E HN 0.733 nan 8.360 nan 0.000 0.486 21 G N 0.899 109.818 108.800 0.197 0.000 2.553 21 G HA2 -0.248 3.713 3.960 0.001 0.000 0.242 21 G HA3 -0.248 3.713 3.960 0.001 0.000 0.242 21 G C -0.104 174.607 174.900 -0.315 0.000 1.277 21 G CA -0.241 44.773 45.100 -0.145 0.000 0.910 21 G HN 0.207 nan 8.290 nan 0.000 0.576 22 S N -1.011 114.306 115.700 -0.637 0.000 2.595 22 S HA 0.885 5.355 4.470 0.001 0.000 0.281 22 S C -1.125 172.979 174.600 -0.826 0.000 1.117 22 S CA -0.326 57.563 58.200 -0.519 0.000 0.873 22 S CB 1.783 64.752 63.200 -0.385 0.000 1.108 22 S HN 0.729 nan 8.310 nan 0.000 0.477 23 Y N -0.395 119.774 120.300 -0.217 0.000 3.175 23 Y HA 0.385 4.935 4.550 0.001 0.000 0.294 23 Y C 1.645 177.513 175.900 -0.053 0.000 1.750 23 Y CA -0.784 57.216 58.100 -0.166 0.000 1.054 23 Y CB 0.028 38.388 38.460 -0.167 0.000 1.465 23 Y HN 0.595 nan 8.280 nan 0.000 0.535 24 T N -1.724 112.944 114.554 0.191 0.000 3.069 24 T HA 0.602 4.953 4.350 0.001 0.000 0.252 24 T C 0.388 175.230 174.700 0.236 0.000 1.053 24 T CA 0.324 62.517 62.100 0.156 0.000 0.964 24 T CB -0.151 68.796 68.868 0.132 0.000 1.005 24 T HN 1.047 nan 8.240 nan 0.000 0.532 25 G N 0.627 109.603 108.800 0.293 0.000 2.321 25 G HA2 0.448 4.409 3.960 0.001 0.000 0.298 25 G HA3 0.448 4.409 3.960 0.001 0.000 0.298 25 G C -2.331 172.778 174.900 0.347 0.000 1.385 25 G CA -1.103 44.219 45.100 0.370 0.000 0.856 25 G HN 0.158 nan 8.290 nan 0.000 0.584 26 I N 0.487 121.267 120.570 0.349 0.000 2.406 26 I HA 0.543 4.714 4.170 0.001 0.000 0.290 26 I C 1.228 177.445 176.117 0.167 0.000 0.999 26 I CA -0.696 60.731 61.300 0.213 0.000 1.124 26 I CB 2.025 40.163 38.000 0.229 0.000 1.289 26 I HN 0.652 nan 8.210 nan 0.000 0.441 27 R N 3.369 123.842 120.500 -0.045 0.000 2.121 27 R HA 0.229 4.570 4.340 0.001 0.000 0.206 27 R C 0.109 176.346 176.300 -0.105 0.000 1.094 27 R CA 0.179 56.237 56.100 -0.070 0.000 1.055 27 R CB 0.358 30.519 30.300 -0.233 0.000 0.964 27 R HN 0.703 nan 8.270 nan 0.000 0.473 28 Q N 0.541 120.220 119.800 -0.203 0.000 2.340 28 Q HA 0.448 4.789 4.340 0.001 0.000 0.276 28 Q C -1.611 174.173 176.000 -0.360 0.000 1.048 28 Q CA -0.565 55.083 55.803 -0.260 0.000 0.832 28 Q CB 2.003 30.603 28.738 -0.230 0.000 1.373 28 Q HN 0.034 nan 8.270 nan 0.000 0.409 29 I N 2.095 122.408 120.570 -0.428 0.000 2.474 29 I HA 0.452 4.623 4.170 0.001 0.000 0.294 29 I C -0.728 175.085 176.117 -0.507 0.000 1.005 29 I CA -0.714 60.260 61.300 -0.543 0.000 1.113 29 I CB 2.286 39.920 38.000 -0.610 0.000 1.289 29 I HN 0.758 nan 8.210 nan 0.000 0.436 30 E N 6.020 125.880 120.200 -0.565 0.000 2.238 30 E HA 0.791 5.142 4.350 0.001 0.000 0.267 30 E C -1.729 174.662 176.600 -0.348 0.000 0.887 30 E CA -0.598 55.564 56.400 -0.398 0.000 0.769 30 E CB 2.140 31.643 29.700 -0.328 0.000 1.187 30 E HN 0.429 nan 8.360 nan 0.000 0.416 31 L N 0.347 121.463 121.223 -0.179 0.000 2.710 31 L HA 0.688 5.028 4.340 0.001 0.000 0.260 31 L C -1.183 175.730 176.870 0.073 0.000 0.993 31 L CA -0.846 53.991 54.840 -0.005 0.000 0.877 31 L CB 1.706 43.831 42.059 0.109 0.000 1.461 31 L HN 0.403 nan 8.230 nan 0.000 0.413 32 S N 0.291 116.112 115.700 0.200 0.000 2.500 32 S HA 0.910 5.381 4.470 0.001 0.000 0.301 32 S C -0.953 173.913 174.600 0.444 0.000 1.092 32 S CA -0.492 57.880 58.200 0.286 0.000 1.030 32 S CB 1.323 64.661 63.200 0.231 0.000 1.031 32 S HN 1.225 nan 8.310 nan 0.000 0.483 33 Y N 0.782 121.163 120.300 0.134 0.000 2.665 33 Y HA 0.892 5.443 4.550 0.001 0.000 0.336 33 Y C 0.144 175.883 175.900 -0.269 0.000 1.085 33 Y CA -1.143 56.984 58.100 0.045 0.000 1.096 33 Y CB 1.156 39.673 38.460 0.096 0.000 1.301 33 Y HN 0.865 nan 8.280 nan 0.000 0.493 34 K N -0.188 119.957 120.400 -0.425 0.000 3.114 34 K HA 0.216 4.537 4.320 0.001 0.000 0.265 34 K C 0.210 176.613 176.600 -0.328 0.000 2.535 34 K CA 0.726 56.611 56.287 -0.671 0.000 1.519 34 K CB -0.295 31.529 32.500 -1.127 0.000 2.789 34 K HN 0.546 nan 8.250 nan 0.000 0.450 35 E N 0.690 120.731 120.200 -0.265 0.000 2.476 35 E HA 0.464 4.815 4.350 0.001 0.000 0.199 35 E C -0.387 176.037 176.600 -0.293 0.000 1.021 35 E CA 0.312 56.629 56.400 -0.139 0.000 0.907 35 E CB 1.762 31.517 29.700 0.090 0.000 0.974 35 E HN 0.393 nan 8.360 nan 0.000 0.489 36 A N 0.231 122.933 122.820 -0.197 0.000 2.583 36 A HA 0.610 4.931 4.320 0.001 0.000 0.289 36 A C -1.311 176.386 177.584 0.187 0.000 1.151 36 A CA -0.761 51.230 52.037 -0.076 0.000 0.695 36 A CB 1.031 19.972 19.000 -0.098 0.000 1.290 36 A HN 0.002 nan 8.150 nan 0.000 0.419 37 I N 0.908 121.628 120.570 0.250 0.000 2.440 37 I HA 0.461 4.632 4.170 0.001 0.000 0.294 37 I C 1.126 177.485 176.117 0.404 0.000 0.995 37 I CA 0.551 62.050 61.300 0.333 0.000 1.306 37 I CB 0.892 39.047 38.000 0.258 0.000 1.407 37 I HN 0.867 nan 8.210 nan 0.000 0.501 38 G N 4.457 113.516 108.800 0.432 0.000 2.463 38 G HA2 0.111 4.072 3.960 0.001 0.000 0.211 38 G HA3 0.111 4.072 3.960 0.001 0.000 0.211 38 G C -0.092 174.923 174.900 0.192 0.000 1.881 38 G CA 0.027 45.285 45.100 0.264 0.000 0.722 38 G HN 0.571 nan 8.290 nan 0.000 0.709 39 S N 0.106 115.901 115.700 0.159 0.000 2.565 39 S HA 0.571 5.042 4.470 0.001 0.000 0.274 39 S C -1.347 173.360 174.600 0.178 0.000 1.309 39 S CA -0.228 58.038 58.200 0.110 0.000 1.043 39 S CB 1.556 64.776 63.200 0.033 0.000 0.939 39 S HN 0.283 nan 8.310 nan 0.000 0.504 40 F N 2.657 122.584 119.950 -0.040 0.000 2.716 40 F HA 0.442 4.970 4.527 0.002 0.000 0.354 40 F C -0.381 175.335 175.800 -0.140 0.000 1.168 40 F CA -0.378 57.588 58.000 -0.057 0.000 1.045 40 F CB 0.913 39.941 39.000 0.048 0.000 1.311 40 F HN 0.676 nan 8.300 nan 0.000 0.477 41 S N 4.545 119.901 115.700 -0.574 0.000 2.542 41 S HA 0.892 5.363 4.470 0.001 0.000 0.293 41 S C -1.066 173.147 174.600 -0.646 0.000 1.089 41 S CA -0.751 57.137 58.200 -0.520 0.000 0.961 41 S CB 1.827 64.795 63.200 -0.386 0.000 1.062 41 S HN 0.939 nan 8.310 nan 0.000 0.483 42 V N 1.636 121.204 119.914 -0.577 0.000 3.007 42 V HA 0.644 4.764 4.120 0.001 0.000 0.311 42 V C -1.312 174.392 176.094 -0.650 0.000 1.120 42 V CA -1.318 60.584 62.300 -0.664 0.000 0.980 42 V CB 1.666 33.039 31.823 -0.750 0.000 1.033 42 V HN 0.998 nan 8.190 nan 0.000 0.429 43 I N 5.861 126.113 120.570 -0.530 0.000 2.291 43 I HA 0.324 4.495 4.170 0.001 0.000 0.292 43 I C -0.654 175.212 176.117 -0.418 0.000 1.064 43 I CA -0.248 60.810 61.300 -0.405 0.000 1.269 43 I CB 0.374 38.200 38.000 -0.290 0.000 1.418 43 I HN 0.637 nan 8.210 nan 0.000 0.485 44 Y N 4.178 124.351 120.300 -0.211 0.000 2.298 44 Y HA 0.134 4.685 4.550 0.001 0.000 0.329 44 Y C 0.818 176.622 175.900 -0.160 0.000 1.293 44 Y CA -0.375 57.596 58.100 -0.215 0.000 1.388 44 Y CB 0.535 38.653 38.460 -0.570 0.000 1.309 44 Y HN 0.468 nan 8.280 nan 0.000 0.544 45 D N 2.064 122.487 120.400 0.039 0.000 2.349 45 D HA 0.197 4.838 4.640 0.001 0.000 0.232 45 D C -1.644 174.692 176.300 0.059 0.000 1.071 45 D CA -0.486 53.431 54.000 -0.140 0.000 0.832 45 D CB 0.991 41.470 40.800 -0.535 0.000 1.086 45 D HN 0.393 nan 8.370 nan 0.000 0.504 46 L N 4.453 125.730 121.223 0.090 0.000 2.297 46 L HA 0.298 4.639 4.340 0.001 0.000 0.277 46 L C -0.264 176.635 176.870 0.048 0.000 1.040 46 L CA -0.087 54.799 54.840 0.076 0.000 0.867 46 L CB -0.149 41.911 42.059 0.003 0.000 1.244 46 L HN 0.509 nan 8.230 nan 0.000 0.433 47 N N 4.054 122.788 118.700 0.057 0.000 2.714 47 N HA -0.199 4.542 4.740 0.001 0.000 0.253 47 N C 0.959 176.511 175.510 0.070 0.000 1.024 47 N CA 0.845 53.930 53.050 0.058 0.000 0.726 47 N CB -0.995 37.508 38.487 0.026 0.000 0.908 47 N HN 1.121 nan 8.380 nan 0.000 0.542 48 G N -1.538 107.319 108.800 0.095 0.000 2.253 48 G HA2 -0.298 3.662 3.960 0.001 0.000 0.251 48 G HA3 -0.298 3.662 3.960 0.001 0.000 0.251 48 G C -0.322 174.604 174.900 0.043 0.000 0.998 48 G CA 0.444 45.605 45.100 0.102 0.000 0.621 48 G HN 0.515 nan 8.290 nan 0.000 0.524 49 D N 1.091 121.507 120.400 0.026 0.000 2.362 49 D HA 0.568 5.209 4.640 0.001 0.000 0.247 49 D C -2.453 173.852 176.300 0.009 0.000 1.050 49 D CA -1.642 52.370 54.000 0.019 0.000 0.839 49 D CB 2.064 42.892 40.800 0.047 0.000 1.283 49 D HN -0.034 nan 8.370 nan 0.000 0.477 50 P HA 0.086 nan 4.420 nan 0.000 0.264 50 P C -0.900 176.439 177.300 0.066 0.000 1.183 50 P CA 0.171 63.243 63.100 -0.047 0.000 0.763 50 P CB 0.208 31.862 31.700 -0.076 0.000 0.807 51 F N 2.347 122.245 119.950 -0.086 0.000 2.562 51 F HA 0.388 4.915 4.527 0.001 0.000 0.319 51 F C -0.636 175.122 175.800 -0.070 0.000 1.154 51 F CA -0.454 57.522 58.000 -0.039 0.000 0.931 51 F CB 1.390 40.405 39.000 0.026 0.000 1.198 51 F HN 0.033 nan 8.300 nan 0.000 0.444 52 S N 4.196 119.423 115.700 -0.788 0.000 2.439 52 S HA 0.541 5.011 4.470 0.001 0.000 0.282 52 S C 0.539 174.789 174.600 -0.584 0.000 1.170 52 S CA -0.232 57.625 58.200 -0.571 0.000 1.054 52 S CB 0.663 63.617 63.200 -0.411 0.000 0.956 52 S HN 0.981 nan 8.310 nan 0.000 0.490 53 G N 4.126 112.818 108.800 -0.179 0.000 2.553 53 G HA2 0.399 4.359 3.960 0.001 0.000 0.278 53 G HA3 0.399 4.359 3.960 0.001 0.000 0.278 53 G C -2.678 172.157 174.900 -0.108 0.000 1.349 53 G CA -1.319 43.829 45.100 0.080 0.000 1.037 53 G HN 0.393 nan 8.290 nan 0.000 0.508 54 P HA 0.164 nan 4.420 nan 0.000 0.266 54 P C -0.297 176.632 177.300 -0.619 0.000 1.195 54 P CA 0.079 62.995 63.100 -0.306 0.000 0.768 54 P CB 0.583 32.136 31.700 -0.244 0.000 0.838 55 K N 2.461 122.571 120.400 -0.484 0.000 2.218 55 K HA 0.229 4.550 4.320 0.001 0.000 0.276 55 K C -0.428 175.848 176.600 -0.541 0.000 1.022 55 K CA -0.027 55.996 56.287 -0.440 0.000 0.946 55 K CB 0.299 32.652 32.500 -0.246 0.000 1.000 55 K HN 0.466 nan 8.250 nan 0.000 0.468 56 H N 2.302 121.200 119.070 -0.286 0.000 2.569 56 H HA 0.190 4.747 4.556 0.001 0.000 0.247 56 H C -0.810 174.400 175.328 -0.197 0.000 1.346 56 H CA -0.548 55.297 56.048 -0.338 0.000 1.502 56 H CB 0.366 29.701 29.762 -0.712 0.000 1.512 56 H HN 0.699 nan 8.280 nan 0.000 0.502 57 T N -0.997 113.541 114.554 -0.026 0.000 2.867 57 T HA 0.432 4.783 4.350 0.001 0.000 0.282 57 T C 0.607 175.302 174.700 -0.010 0.000 1.000 57 T CA -0.865 61.221 62.100 -0.022 0.000 1.042 57 T CB 2.276 71.118 68.868 -0.045 0.000 0.973 57 T HN 0.298 nan 8.240 nan 0.000 0.465 58 S N 1.043 116.736 115.700 -0.013 0.000 2.586 58 S HA 0.336 4.807 4.470 0.001 0.000 0.274 58 S C 0.918 175.474 174.600 -0.074 0.000 1.281 58 S CA -0.739 57.431 58.200 -0.051 0.000 1.035 58 S CB 1.067 64.207 63.200 -0.100 0.000 0.962 58 S HN 0.837 nan 8.310 nan 0.000 0.512 59 K N 2.088 122.436 120.400 -0.088 0.000 2.361 59 K HA 0.269 4.590 4.320 0.001 0.000 0.196 59 K C -0.166 176.370 176.600 -0.107 0.000 1.039 59 K CA 0.030 56.273 56.287 -0.074 0.000 1.001 59 K CB -0.104 32.364 32.500 -0.053 0.000 0.795 59 K HN 0.481 nan 8.250 nan 0.000 0.495 60 L N 2.695 123.791 121.223 -0.212 0.000 2.559 60 L HA -0.012 4.329 4.340 0.001 0.000 0.282 60 L C -1.864 174.913 176.870 -0.154 0.000 1.232 60 L CA -1.162 53.487 54.840 -0.318 0.000 0.885 60 L CB -0.087 41.437 42.059 -0.893 0.000 1.131 60 L HN 0.107 nan 8.230 nan 0.000 0.498 61 P HA -0.001 nan 4.420 nan 0.000 0.232 61 P C -0.886 176.561 177.300 0.245 0.000 1.738 61 P CA -0.033 63.122 63.100 0.093 0.000 0.948 61 P CB -0.235 31.511 31.700 0.075 0.000 1.943 62 Y N 0.819 121.115 120.300 -0.006 0.000 2.376 62 Y HA 0.409 4.960 4.550 0.001 0.000 0.325 62 Y C 1.370 177.230 175.900 -0.067 0.000 1.199 62 Y CA -1.768 56.313 58.100 -0.032 0.000 1.206 62 Y CB 0.599 39.071 38.460 0.021 0.000 1.229 62 Y HN 0.019 nan 8.280 nan 0.000 0.480 63 K N 1.828 122.183 120.400 -0.075 0.000 2.368 63 K HA 0.292 4.613 4.320 0.001 0.000 0.282 63 K C -0.509 176.115 176.600 0.041 0.000 1.035 63 K CA -0.459 55.768 56.287 -0.099 0.000 0.973 63 K CB -0.716 31.617 32.500 -0.278 0.000 0.957 63 K HN 0.762 nan 8.250 nan 0.000 0.474 64 N N 0.277 119.022 118.700 0.074 0.000 2.455 64 N HA 0.481 5.222 4.740 0.001 0.000 0.280 64 N C -0.622 174.936 175.510 0.080 0.000 1.055 64 N CA -0.455 52.645 53.050 0.085 0.000 0.961 64 N CB 1.922 40.427 38.487 0.030 0.000 1.121 64 N HN 0.580 nan 8.380 nan 0.000 0.476 65 V N -0.867 119.061 119.914 0.023 0.000 2.531 65 V HA 0.619 4.740 4.120 0.001 0.000 0.301 65 V C -0.891 175.117 176.094 -0.144 0.000 1.034 65 V CA -1.039 61.231 62.300 -0.050 0.000 0.865 65 V CB 1.552 33.286 31.823 -0.148 0.000 0.995 65 V HN 0.399 nan 8.190 nan 0.000 0.424 66 K N 5.286 125.617 120.400 -0.114 0.000 2.264 66 K HA 0.664 4.984 4.320 0.001 0.000 0.277 66 K C -0.843 175.641 176.600 -0.193 0.000 1.067 66 K CA -0.387 55.800 56.287 -0.167 0.000 0.900 66 K CB 1.232 33.656 32.500 -0.127 0.000 1.124 66 K HN 0.718 nan 8.250 nan 0.000 0.469 67 I N 2.680 123.061 120.570 -0.314 0.000 2.322 67 I HA 0.054 4.224 4.170 0.001 0.000 0.292 67 I C 0.094 175.967 176.117 -0.406 0.000 1.060 67 I CA -0.185 60.826 61.300 -0.481 0.000 1.309 67 I CB 0.680 38.245 38.000 -0.724 0.000 1.415 67 I HN 0.485 nan 8.210 nan 0.000 0.492 68 E N 7.624 127.657 120.200 -0.279 0.000 2.063 68 E HA 0.352 4.703 4.350 0.001 0.000 0.265 68 E C -1.371 175.159 176.600 -0.116 0.000 0.919 68 E CA -0.480 55.820 56.400 -0.166 0.000 0.756 68 E CB 0.473 30.125 29.700 -0.079 0.000 1.120 68 E HN 0.306 nan 8.360 nan 0.000 0.414 69 L N 3.276 124.438 121.223 -0.102 0.000 2.350 69 L HA 0.372 4.713 4.340 0.001 0.000 0.275 69 L C 0.683 177.606 176.870 0.090 0.000 1.099 69 L CA -0.270 54.575 54.840 0.008 0.000 0.808 69 L CB 0.506 42.586 42.059 0.035 0.000 1.149 69 L HN 0.675 nan 8.230 nan 0.000 0.442 70 K N 4.330 124.794 120.400 0.107 0.000 2.167 70 K HA 0.122 4.443 4.320 0.001 0.000 0.275 70 K C -0.536 176.162 176.600 0.163 0.000 1.103 70 K CA -0.107 56.249 56.287 0.115 0.000 0.963 70 K CB -0.797 31.747 32.500 0.075 0.000 1.243 70 K HN 0.428 nan 8.250 nan 0.000 0.407 71 F N 3.263 123.243 119.950 0.050 0.000 2.389 71 F HA 0.451 4.978 4.527 0.001 0.000 0.337 71 F C -1.365 174.478 175.800 0.072 0.000 1.112 71 F CA -2.004 56.043 58.000 0.077 0.000 1.192 71 F CB 2.043 41.080 39.000 0.062 0.000 1.185 71 F HN 0.392 nan 8.300 nan 0.000 0.552 72 P HA 0.107 nan 4.420 nan 0.000 0.261 72 P C 0.391 177.540 177.300 -0.251 0.000 1.268 72 P CA 0.346 62.886 63.100 -0.934 0.000 0.833 72 P CB 0.300 31.493 31.700 -0.844 0.000 1.231 73 D N 0.373 120.717 120.400 -0.093 0.000 2.183 73 D HA -0.089 4.552 4.640 0.001 0.000 0.203 73 D C 0.696 176.966 176.300 -0.051 0.000 0.969 73 D CA 1.032 55.016 54.000 -0.026 0.000 0.842 73 D CB 0.352 41.139 40.800 -0.022 0.000 0.957 73 D HN 0.377 nan 8.370 nan 0.000 0.484 74 E N -0.038 120.149 120.200 -0.022 0.000 2.166 74 E HA 0.383 4.734 4.350 0.001 0.000 0.275 74 E C -1.100 175.535 176.600 0.058 0.000 0.941 74 E CA -0.636 55.713 56.400 -0.085 0.000 0.784 74 E CB 0.964 30.660 29.700 -0.006 0.000 1.115 74 E HN -0.100 nan 8.360 nan 0.000 0.399 75 F N 1.547 121.536 119.950 0.066 0.000 2.692 75 F HA 0.496 5.024 4.527 0.001 0.000 0.320 75 F C -1.560 174.317 175.800 0.128 0.000 1.123 75 F CA -1.567 56.489 58.000 0.094 0.000 0.961 75 F CB 0.411 39.454 39.000 0.072 0.000 1.383 75 F HN 0.183 nan 8.300 nan 0.000 0.483 76 L N 1.874 123.359 121.223 0.437 0.000 2.361 76 L HA 0.256 4.597 4.340 0.001 0.000 0.278 76 L C 0.984 178.078 176.870 0.374 0.000 1.113 76 L CA 0.121 55.177 54.840 0.359 0.000 0.849 76 L CB 0.459 42.740 42.059 0.370 0.000 1.155 76 L HN 0.960 nan 8.230 nan 0.000 0.452 77 E N 1.356 121.726 120.200 0.283 0.000 2.501 77 E HA 0.232 4.583 4.350 0.001 0.000 0.201 77 E C -0.008 176.704 176.600 0.187 0.000 1.016 77 E CA -0.200 56.346 56.400 0.243 0.000 0.920 77 E CB 0.672 30.474 29.700 0.170 0.000 1.023 77 E HN 0.375 nan 8.360 nan 0.000 0.474 78 S N -0.312 115.511 115.700 0.205 0.000 2.608 78 S HA 0.415 4.885 4.470 0.001 0.000 0.285 78 S C -1.835 172.859 174.600 0.156 0.000 1.108 78 S CA -0.649 57.635 58.200 0.141 0.000 0.858 78 S CB 1.655 64.905 63.200 0.084 0.000 1.077 78 S HN 0.085 nan 8.310 nan 0.000 0.450 79 V N 3.151 123.088 119.914 0.038 0.000 2.888 79 V HA 0.954 5.075 4.120 0.001 0.000 0.309 79 V C -0.337 175.563 176.094 -0.323 0.000 1.114 79 V CA -0.236 62.003 62.300 -0.103 0.000 0.940 79 V CB 1.833 33.664 31.823 0.014 0.000 1.021 79 V HN 1.269 nan 8.190 nan 0.000 0.426 80 S N 1.568 116.927 115.700 -0.569 0.000 2.615 80 S HA 1.024 5.495 4.470 0.001 0.000 0.269 80 S C -0.446 173.361 174.600 -1.321 0.000 1.161 80 S CA -0.082 57.501 58.200 -1.028 0.000 0.817 80 S CB 2.049 64.832 63.200 -0.694 0.000 1.131 80 S HN 1.991 nan 8.310 nan 0.000 0.467 81 G N -0.449 107.221 108.800 -1.883 0.000 2.325 81 G HA2 0.496 4.457 3.960 0.001 0.000 0.295 81 G HA3 0.496 4.457 3.960 0.001 0.000 0.295 81 G C -2.663 171.609 174.900 -1.047 0.000 1.274 81 G CA -0.706 43.715 45.100 -1.132 0.000 0.857 81 G HN 0.716 nan 8.290 nan 0.000 0.499 82 Y N -0.309 119.880 120.300 -0.186 0.000 2.391 82 Y HA 0.693 5.244 4.550 0.001 0.000 0.341 82 Y C 0.345 176.324 175.900 0.131 0.000 0.965 82 Y CA -0.559 57.556 58.100 0.025 0.000 1.067 82 Y CB 2.858 41.330 38.460 0.019 0.000 1.199 82 Y HN 0.451 nan 8.280 nan 0.000 0.450 83 T N 2.596 117.328 114.554 0.296 0.000 2.792 83 T HA 0.772 5.122 4.350 0.001 0.000 0.280 83 T C -0.352 174.455 174.700 0.179 0.000 0.990 83 T CA -0.628 61.609 62.100 0.229 0.000 0.960 83 T CB 0.791 69.794 68.868 0.224 0.000 0.939 83 T HN 0.930 nan 8.240 nan 0.000 0.439 84 G N 4.514 113.393 108.800 0.132 0.000 2.667 84 G HA2 0.603 4.564 3.960 0.001 0.000 0.294 84 G HA3 0.603 4.564 3.960 0.001 0.000 0.294 84 G C -3.337 171.625 174.900 0.103 0.000 1.467 84 G CA -1.077 44.090 45.100 0.112 0.000 0.852 84 G HN 0.406 nan 8.290 nan 0.000 0.521 85 P HA 0.338 nan 4.420 nan 0.000 0.270 85 P C -0.996 176.438 177.300 0.223 0.000 1.227 85 P CA -0.249 62.941 63.100 0.150 0.000 0.788 85 P CB 0.717 32.491 31.700 0.124 0.000 0.926 86 F N 0.379 120.371 119.950 0.071 0.000 2.546 86 F HA 0.395 4.923 4.527 0.001 0.000 0.320 86 F C 0.812 176.647 175.800 0.059 0.000 1.076 86 F CA -0.925 57.119 58.000 0.073 0.000 0.928 86 F CB 1.711 40.766 39.000 0.092 0.000 1.189 86 F HN 0.159 nan 8.300 nan 0.000 0.465 87 S N 1.965 117.794 115.700 0.215 0.000 2.604 87 S HA 0.249 4.720 4.470 0.001 0.000 0.235 87 S C 1.477 175.995 174.600 -0.137 0.000 1.043 87 S CA 0.499 58.711 58.200 0.020 0.000 0.997 87 S CB 0.461 63.700 63.200 0.065 0.000 0.956 87 S HN 0.689 nan 8.310 nan 0.000 0.535 88 A N 1.444 124.067 122.820 -0.328 0.000 1.970 88 A HA 0.158 4.479 4.320 0.001 0.000 0.216 88 A C 1.443 178.778 177.584 -0.415 0.000 1.170 88 A CA 0.912 52.753 52.037 -0.327 0.000 0.645 88 A CB -0.391 18.433 19.000 -0.293 0.000 0.816 88 A HN 0.501 nan 8.150 nan 0.000 0.447 89 L N -4.552 116.270 121.223 -0.669 0.000 3.062 89 L HA 0.773 5.114 4.340 0.001 0.000 0.255 89 L C 0.693 177.434 176.870 -0.214 0.000 1.274 89 L CA 0.151 54.764 54.840 -0.377 0.000 1.047 89 L CB -0.362 41.502 42.059 -0.325 0.000 1.402 89 L HN 0.487 nan 8.230 nan 0.000 0.550 90 A N -0.121 122.595 122.820 -0.173 0.000 2.364 90 A HA -0.199 4.122 4.320 0.001 0.000 0.288 90 A C 0.670 178.248 177.584 -0.009 0.000 1.433 90 A CA 1.429 53.425 52.037 -0.068 0.000 0.757 90 A CB -2.291 16.678 19.000 -0.051 0.000 1.098 90 A HN 0.900 nan 8.150 nan 0.000 0.380 91 T N -0.679 113.895 114.554 0.032 0.000 2.815 91 T HA 0.654 5.005 4.350 0.001 0.000 0.289 91 T C -1.276 173.478 174.700 0.090 0.000 1.000 91 T CA -1.274 60.866 62.100 0.066 0.000 0.958 91 T CB 1.835 70.762 68.868 0.098 0.000 0.944 91 T HN 0.204 nan 8.240 nan 0.000 0.442 92 P HA 0.144 nan 4.420 nan 0.000 0.249 92 P C 0.410 177.754 177.300 0.073 0.000 1.229 92 P CA 0.000 63.141 63.100 0.068 0.000 0.788 92 P CB 0.159 31.887 31.700 0.047 0.000 1.072 93 T N 2.543 117.144 114.554 0.077 0.000 2.845 93 T HA 0.350 4.701 4.350 0.001 0.000 0.288 93 T C -2.526 172.228 174.700 0.090 0.000 0.980 93 T CA -1.501 60.642 62.100 0.071 0.000 1.071 93 T CB 0.649 69.551 68.868 0.058 0.000 0.941 93 T HN -0.099 nan 8.240 nan 0.000 0.487 94 P HA 0.119 nan 4.420 nan 0.000 0.260 94 P C -0.912 176.442 177.300 0.091 0.000 1.172 94 P CA 0.146 63.297 63.100 0.085 0.000 0.760 94 P CB 0.437 32.176 31.700 0.066 0.000 0.773 95 V N 4.488 124.467 119.914 0.108 0.000 3.074 95 V HA 0.391 4.512 4.120 0.001 0.000 0.314 95 V C -0.527 175.631 176.094 0.107 0.000 1.117 95 V CA -1.068 61.301 62.300 0.115 0.000 1.014 95 V CB 2.758 34.676 31.823 0.159 0.000 1.057 95 V HN 0.287 nan 8.190 nan 0.000 0.438 96 V N 5.674 125.657 119.914 0.116 0.000 2.389 96 V HA 0.405 4.526 4.120 0.001 0.000 0.264 96 V C 1.135 177.296 176.094 0.112 0.000 1.049 96 V CA -0.058 62.327 62.300 0.140 0.000 0.932 96 V CB 0.800 32.716 31.823 0.155 0.000 1.011 96 V HN 0.909 nan 8.190 nan 0.000 0.475 97 R N 3.984 124.537 120.500 0.089 0.000 2.062 97 R HA 0.188 4.529 4.340 0.001 0.000 0.226 97 R C 1.022 177.361 176.300 0.065 0.000 1.125 97 R CA 0.948 57.051 56.100 0.005 0.000 0.966 97 R CB -0.396 29.881 30.300 -0.038 0.000 0.861 97 R HN 0.661 nan 8.270 nan 0.000 0.433 98 S N -0.295 115.485 115.700 0.134 0.000 2.566 98 S HA 0.677 5.147 4.470 0.001 0.000 0.298 98 S C -1.224 173.419 174.600 0.073 0.000 1.083 98 S CA -0.658 57.617 58.200 0.124 0.000 0.978 98 S CB 1.106 64.420 63.200 0.190 0.000 1.073 98 S HN 0.094 nan 8.310 nan 0.000 0.491 99 L N 2.557 123.811 121.223 0.052 0.000 2.439 99 L HA 0.503 4.844 4.340 0.001 0.000 0.270 99 L C -0.706 176.110 176.870 -0.091 0.000 0.972 99 L CA -0.407 54.403 54.840 -0.049 0.000 0.836 99 L CB 2.271 44.381 42.059 0.085 0.000 1.255 99 L HN 0.683 nan 8.230 nan 0.000 0.404 100 T N 2.923 117.302 114.554 -0.293 0.000 2.841 100 T HA 0.662 5.013 4.350 0.001 0.000 0.285 100 T C -1.162 173.391 174.700 -0.246 0.000 0.991 100 T CA -0.199 61.785 62.100 -0.194 0.000 0.966 100 T CB 0.555 69.334 68.868 -0.149 0.000 0.962 100 T HN 0.188 nan 8.240 nan 0.000 0.438 101 F N 3.497 123.562 119.950 0.192 0.000 2.458 101 F HA 0.696 5.224 4.527 0.001 0.000 0.336 101 F C 0.352 176.293 175.800 0.235 0.000 1.114 101 F CA -0.979 57.169 58.000 0.247 0.000 0.987 101 F CB 2.017 41.231 39.000 0.356 0.000 1.130 101 F HN 0.308 nan 8.300 nan 0.000 0.458 102 K N 0.965 121.576 120.400 0.352 0.000 2.203 102 K HA 0.636 4.957 4.320 0.001 0.000 0.251 102 K C -0.289 176.459 176.600 0.247 0.000 0.944 102 K CA -0.663 55.752 56.287 0.213 0.000 0.829 102 K CB 1.774 34.341 32.500 0.110 0.000 1.125 102 K HN 0.675 nan 8.250 nan 0.000 0.430 103 T N -1.117 113.539 114.554 0.171 0.000 2.932 103 T HA 0.267 4.618 4.350 0.001 0.000 0.289 103 T C 0.939 175.639 174.700 -0.000 0.000 1.039 103 T CA -0.765 61.410 62.100 0.125 0.000 1.024 103 T CB 0.936 69.898 68.868 0.157 0.000 1.090 103 T HN 0.555 nan 8.240 nan 0.000 0.496 104 N N 1.497 120.121 118.700 -0.127 0.000 2.205 104 N HA -0.153 4.587 4.740 0.001 0.000 0.186 104 N C 1.045 176.463 175.510 -0.153 0.000 1.015 104 N CA 1.013 53.944 53.050 -0.197 0.000 0.862 104 N CB -0.502 37.658 38.487 -0.545 0.000 0.986 104 N HN 0.449 nan 8.380 nan 0.000 0.429 105 K N -0.007 120.306 120.400 -0.146 0.000 2.574 105 K HA 0.097 4.418 4.320 0.001 0.000 0.193 105 K C 1.158 177.723 176.600 -0.058 0.000 1.035 105 K CA 0.581 56.813 56.287 -0.092 0.000 0.982 105 K CB -0.821 31.640 32.500 -0.065 0.000 0.795 105 K HN 0.541 nan 8.250 nan 0.000 0.491 106 G N 0.655 109.425 108.800 -0.050 0.000 2.179 106 G HA2 -0.342 3.619 3.960 0.001 0.000 0.260 106 G HA3 -0.342 3.619 3.960 0.001 0.000 0.260 106 G C -0.163 174.688 174.900 -0.081 0.000 0.977 106 G CA 0.186 45.255 45.100 -0.052 0.000 0.641 106 G HN 0.358 nan 8.290 nan 0.000 0.533 107 R N 1.164 121.605 120.500 -0.097 0.000 2.265 107 R HA 0.524 4.865 4.340 0.001 0.000 0.314 107 R C 0.448 176.542 176.300 -0.344 0.000 1.053 107 R CA 0.542 56.492 56.100 -0.249 0.000 0.931 107 R CB 1.053 31.195 30.300 -0.263 0.000 1.024 107 R HN 0.306 nan 8.270 nan 0.000 0.457 108 T N 1.131 115.440 114.554 -0.407 0.000 2.797 108 T HA 0.407 4.758 4.350 0.001 0.000 0.279 108 T C -0.544 173.871 174.700 -0.475 0.000 0.991 108 T CA -0.711 61.228 62.100 -0.268 0.000 0.979 108 T CB 0.522 69.310 68.868 -0.133 0.000 0.943 108 T HN 0.352 nan 8.240 nan 0.000 0.444 109 F N 3.374 123.389 119.950 0.107 0.000 2.329 109 F HA 0.482 5.009 4.527 0.001 0.000 0.362 109 F C 1.657 177.343 175.800 -0.191 0.000 1.113 109 F CA -0.703 57.369 58.000 0.119 0.000 1.212 109 F CB 0.134 39.353 39.000 0.365 0.000 1.509 109 F HN 0.991 nan 8.300 nan 0.000 0.546 110 G N 3.992 112.617 108.800 -0.292 0.000 2.601 110 G HA2 -0.128 3.832 3.960 0.001 0.000 0.234 110 G HA3 -0.128 3.832 3.960 0.001 0.000 0.234 110 G C -2.372 172.066 174.900 -0.770 0.000 0.913 110 G CA -1.054 43.768 45.100 -0.464 0.000 0.933 110 G HN 0.317 nan 8.290 nan 0.000 0.414 111 P HA -0.030 nan 4.420 nan 0.000 0.256 111 P C -0.760 176.286 177.300 -0.424 0.000 1.173 111 P CA 0.757 63.671 63.100 -0.311 0.000 0.768 111 P CB -0.018 31.593 31.700 -0.148 0.000 0.758 112 Y N 2.599 122.792 120.300 -0.178 0.000 2.361 112 Y HA 0.596 5.147 4.550 0.001 0.000 0.332 112 Y C 1.472 177.317 175.900 -0.092 0.000 1.101 112 Y CA 0.433 58.271 58.100 -0.438 0.000 1.137 112 Y CB 1.363 39.463 38.460 -0.601 0.000 1.207 112 Y HN 0.803 nan 8.280 nan 0.000 0.463 113 G N 2.079 111.052 108.800 0.289 0.000 2.655 113 G HA2 -0.146 3.815 3.960 0.001 0.000 0.680 113 G HA3 -0.146 3.815 3.960 0.001 0.000 0.680 113 G C -1.661 173.273 174.900 0.056 0.000 1.302 113 G CA -1.113 44.099 45.100 0.186 0.000 0.872 113 G HN 0.509 nan 8.290 nan 0.000 0.540 114 D N 0.912 121.289 120.400 -0.039 0.000 2.198 114 D HA 0.450 5.091 4.640 0.001 0.000 0.245 114 D C 0.665 176.858 176.300 -0.178 0.000 1.079 114 D CA -0.173 53.764 54.000 -0.104 0.000 0.854 114 D CB 1.121 41.844 40.800 -0.128 0.000 1.148 114 D HN 0.404 nan 8.370 nan 0.000 0.456 115 E N 1.971 121.983 120.200 -0.314 0.000 2.346 115 E HA 0.060 4.411 4.350 0.001 0.000 0.317 115 E C -0.417 175.708 176.600 -0.792 0.000 1.404 115 E CA 0.137 56.066 56.400 -0.785 0.000 1.534 115 E CB 0.201 29.402 29.700 -0.833 0.000 1.309 115 E HN 0.317 nan 8.360 nan 0.000 0.499 116 E N -0.056 119.915 120.200 -0.382 0.000 2.212 116 E HA 0.609 4.960 4.350 0.001 0.000 0.268 116 E C 0.155 176.752 176.600 -0.005 0.000 0.902 116 E CA -0.190 56.096 56.400 -0.189 0.000 0.779 116 E CB 1.888 31.530 29.700 -0.097 0.000 1.172 116 E HN 0.331 nan 8.360 nan 0.000 0.409 117 G N 0.970 109.833 108.800 0.104 0.000 2.306 117 G HA2 -0.114 3.847 3.960 0.001 0.000 0.262 117 G HA3 -0.114 3.847 3.960 0.001 0.000 0.262 117 G C -0.743 174.329 174.900 0.286 0.000 1.263 117 G CA -0.446 44.771 45.100 0.194 0.000 1.088 117 G HN 0.563 nan 8.290 nan 0.000 0.489 118 T N -0.262 114.440 114.554 0.246 0.000 2.806 118 T HA 0.532 4.883 4.350 0.001 0.000 0.290 118 T C -0.321 174.482 174.700 0.172 0.000 0.966 118 T CA -0.144 62.082 62.100 0.209 0.000 1.060 118 T CB 0.435 69.397 68.868 0.156 0.000 0.927 118 T HN 1.000 nan 8.240 nan 0.000 0.485 119 Y N 6.870 127.116 120.300 -0.090 0.000 2.377 119 Y HA 0.465 5.016 4.550 0.001 0.000 0.330 119 Y C -0.605 175.135 175.900 -0.267 0.000 1.108 119 Y CA -1.281 56.538 58.100 -0.467 0.000 1.308 119 Y CB 0.131 38.302 38.460 -0.481 0.000 1.216 119 Y HN 0.614 nan 8.280 nan 0.000 0.518 120 F N 4.552 123.870 119.950 -1.053 0.000 2.508 120 F HA 0.609 5.136 4.527 0.001 0.000 0.325 120 F C -1.403 173.625 175.800 -1.288 0.000 1.090 120 F CA -1.269 56.140 58.000 -0.985 0.000 0.945 120 F CB 1.335 39.687 39.000 -1.080 0.000 1.156 120 F HN 0.427 nan 8.300 nan 0.000 0.463 121 N N 3.408 121.660 118.700 -0.747 0.000 2.410 121 N HA 0.463 5.204 4.740 0.001 0.000 0.287 121 N C -2.190 173.150 175.510 -0.284 0.000 1.044 121 N CA -0.544 52.152 53.050 -0.589 0.000 0.881 121 N CB 1.841 40.121 38.487 -0.345 0.000 1.405 121 N HN 0.883 nan 8.380 nan 0.000 0.490 122 L N 5.650 126.733 121.223 -0.233 0.000 2.408 122 L HA 0.675 5.016 4.340 0.001 0.000 0.257 122 L C -2.620 174.248 176.870 -0.003 0.000 1.053 122 L CA -1.603 53.199 54.840 -0.064 0.000 0.922 122 L CB 1.110 43.151 42.059 -0.031 0.000 1.261 122 L HN 0.448 nan 8.230 nan 0.000 0.458 123 P HA 0.437 nan 4.420 nan 0.000 0.284 123 P C -0.934 176.408 177.300 0.071 0.000 1.258 123 P CA -0.221 62.904 63.100 0.042 0.000 0.824 123 P CB 1.389 33.108 31.700 0.031 0.000 1.038 124 I N 2.107 122.732 120.570 0.092 0.000 2.411 124 I HA 0.217 4.387 4.170 0.001 0.000 0.284 124 I C 1.227 177.404 176.117 0.099 0.000 1.012 124 I CA -0.322 61.039 61.300 0.102 0.000 1.119 124 I CB 1.800 39.879 38.000 0.130 0.000 1.261 124 I HN 0.353 nan 8.210 nan 0.000 0.448 125 E N 3.428 123.676 120.200 0.079 0.000 2.086 125 E HA -0.044 4.306 4.350 0.001 0.000 0.190 125 E C 0.222 176.868 176.600 0.077 0.000 0.975 125 E CA 0.838 57.283 56.400 0.074 0.000 0.813 125 E CB 0.280 30.013 29.700 0.056 0.000 0.768 125 E HN 0.515 nan 8.360 nan 0.000 0.457 126 N N -0.675 118.063 118.700 0.063 0.000 2.454 126 N HA 0.395 5.136 4.740 0.001 0.000 0.291 126 N C -1.001 174.527 175.510 0.030 0.000 1.079 126 N CA 0.256 53.334 53.050 0.047 0.000 0.893 126 N CB 1.943 40.450 38.487 0.033 0.000 1.512 126 N HN 0.156 nan 8.380 nan 0.000 0.497 127 G N 1.015 109.818 108.800 0.004 0.000 2.361 127 G HA2 0.216 4.177 3.960 0.001 0.000 0.305 127 G HA3 0.216 4.177 3.960 0.001 0.000 0.305 127 G C -2.268 172.604 174.900 -0.047 0.000 1.367 127 G CA -0.898 44.195 45.100 -0.013 0.000 0.951 127 G HN 0.482 nan 8.290 nan 0.000 0.615 128 L N 0.505 121.704 121.223 -0.039 0.000 2.409 128 L HA 0.530 4.871 4.340 0.001 0.000 0.272 128 L C 0.253 177.142 176.870 0.031 0.000 0.980 128 L CA -0.893 53.919 54.840 -0.046 0.000 0.826 128 L CB 2.033 44.046 42.059 -0.078 0.000 1.268 128 L HN 0.545 nan 8.230 nan 0.000 0.407 129 I N 2.803 123.419 120.570 0.077 0.000 2.648 129 I HA -0.006 4.165 4.170 0.001 0.000 0.284 129 I C 0.679 176.848 176.117 0.087 0.000 1.153 129 I CA 0.441 61.783 61.300 0.070 0.000 1.426 129 I CB 1.611 39.662 38.000 0.085 0.000 1.381 129 I HN 0.363 nan 8.210 nan 0.000 0.571 130 V N 5.422 125.389 119.914 0.087 0.000 3.337 130 V HA 0.486 4.607 4.120 0.001 0.000 0.307 130 V C 0.238 176.459 176.094 0.211 0.000 1.505 130 V CA 0.603 62.991 62.300 0.146 0.000 1.072 130 V CB 0.612 32.483 31.823 0.079 0.000 0.929 130 V HN 0.946 nan 8.190 nan 0.000 0.455 131 G N -0.621 108.292 108.800 0.189 0.000 2.355 131 G HA2 0.441 4.402 3.960 0.001 0.000 0.296 131 G HA3 0.441 4.402 3.960 0.001 0.000 0.296 131 G C -1.894 173.099 174.900 0.156 0.000 1.507 131 G CA -0.519 44.766 45.100 0.307 0.000 0.823 131 G HN -0.079 nan 8.290 nan 0.000 0.569 132 F N 0.355 120.725 119.950 0.699 0.000 2.538 132 F HA 0.844 5.372 4.527 0.001 0.000 0.325 132 F C 0.436 176.487 175.800 0.418 0.000 1.066 132 F CA -0.654 57.689 58.000 0.572 0.000 0.946 132 F CB 2.836 42.324 39.000 0.813 0.000 1.199 132 F HN 0.496 nan 8.300 nan 0.000 0.473 133 K N 1.003 121.545 120.400 0.237 0.000 2.527 133 K HA 0.787 5.107 4.320 0.001 0.000 0.260 133 K C -0.898 175.259 176.600 -0.738 0.000 0.937 133 K CA -0.538 55.609 56.287 -0.234 0.000 0.826 133 K CB 2.409 34.716 32.500 -0.321 0.000 1.359 133 K HN 0.873 nan 8.250 nan 0.000 0.434 134 G N 2.060 109.988 108.800 -1.453 0.000 2.335 134 G HA2 0.301 4.262 3.960 0.001 0.000 0.291 134 G HA3 0.301 4.262 3.960 0.001 0.000 0.291 134 G C -1.806 172.404 174.900 -1.151 0.000 1.261 134 G CA -0.927 43.330 45.100 -1.406 0.000 0.871 134 G HN 0.503 nan 8.290 nan 0.000 0.491 135 R N -0.644 119.523 120.500 -0.556 0.000 2.750 135 R HA 0.794 5.135 4.340 0.001 0.000 0.281 135 R C -1.387 175.087 176.300 0.291 0.000 0.972 135 R CA -0.698 55.377 56.100 -0.041 0.000 0.912 135 R CB 2.369 32.645 30.300 -0.039 0.000 1.187 135 R HN 0.510 nan 8.270 nan 0.000 0.464 136 T N 0.104 114.857 114.554 0.330 0.000 2.956 136 T HA 0.488 4.839 4.350 0.001 0.000 0.312 136 T C -0.079 174.712 174.700 0.151 0.000 1.151 136 T CA -0.529 61.730 62.100 0.265 0.000 1.024 136 T CB 2.148 71.158 68.868 0.237 0.000 1.140 136 T HN 0.793 nan 8.240 nan 0.000 0.473 137 G N 0.611 109.479 108.800 0.112 0.000 2.524 137 G HA2 0.241 4.202 3.960 0.001 0.000 0.172 137 G HA3 0.241 4.202 3.960 0.001 0.000 0.172 137 G C -0.017 174.916 174.900 0.055 0.000 1.636 137 G CA -0.055 45.091 45.100 0.076 0.000 0.732 137 G HN 0.591 nan 8.290 nan 0.000 0.753 138 D N 0.390 120.818 120.400 0.047 0.000 2.449 138 D HA 0.253 4.893 4.640 0.001 0.000 0.210 138 D C 0.725 177.032 176.300 0.013 0.000 1.094 138 D CA 0.290 54.296 54.000 0.009 0.000 0.846 138 D CB 1.201 41.996 40.800 -0.008 0.000 1.003 138 D HN 0.384 nan 8.370 nan 0.000 0.504 139 L N -1.859 119.411 121.223 0.079 0.000 2.491 139 L HA 0.480 4.821 4.340 0.001 0.000 0.254 139 L C -0.879 176.092 176.870 0.169 0.000 1.048 139 L CA -1.377 53.539 54.840 0.127 0.000 0.855 139 L CB 1.566 43.742 42.059 0.195 0.000 1.466 139 L HN -0.331 nan 8.230 nan 0.000 0.409 140 L N 1.435 122.781 121.223 0.205 0.000 2.485 140 L HA 0.191 4.532 4.340 0.001 0.000 0.279 140 L C 0.338 177.311 176.870 0.172 0.000 1.124 140 L CA 0.807 55.785 54.840 0.230 0.000 0.888 140 L CB -0.123 42.072 42.059 0.227 0.000 1.217 140 L HN 0.646 nan 8.230 nan 0.000 0.464 141 D N 3.040 123.528 120.400 0.147 0.000 2.137 141 D HA 0.177 4.818 4.640 0.001 0.000 0.202 141 D C 0.412 176.733 176.300 0.035 0.000 0.970 141 D CA 1.463 55.517 54.000 0.089 0.000 0.837 141 D CB 0.239 41.080 40.800 0.067 0.000 0.981 141 D HN 0.670 nan 8.370 nan 0.000 0.475 142 A N -0.587 122.219 122.820 -0.023 0.000 2.564 142 A HA 0.728 5.048 4.320 0.001 0.000 0.288 142 A C -1.783 175.696 177.584 -0.175 0.000 1.164 142 A CA -0.452 51.524 52.037 -0.102 0.000 0.712 142 A CB 1.568 20.473 19.000 -0.158 0.000 1.303 142 A HN 0.026 nan 8.150 nan 0.000 0.418 143 I N -0.759 119.700 120.570 -0.185 0.000 2.710 143 I HA 0.659 4.830 4.170 0.001 0.000 0.290 143 I C 0.006 176.080 176.117 -0.072 0.000 1.318 143 I CA 0.408 61.610 61.300 -0.163 0.000 1.045 143 I CB 2.005 39.938 38.000 -0.112 0.000 1.307 143 I HN 1.180 nan 8.210 nan 0.000 0.424 144 G N 5.880 114.631 108.800 -0.081 0.000 2.818 144 G HA2 0.813 4.773 3.960 0.001 0.000 0.286 144 G HA3 0.813 4.773 3.960 0.001 0.000 0.286 144 G C -1.839 173.061 174.900 -0.001 0.000 1.364 144 G CA -0.587 44.448 45.100 -0.107 0.000 0.938 144 G HN 0.479 nan 8.290 nan 0.000 0.490 145 I N -0.139 120.386 120.570 -0.075 0.000 2.582 145 I HA 0.378 4.549 4.170 0.001 0.000 0.292 145 I C -1.019 174.994 176.117 -0.174 0.000 1.066 145 I CA -0.714 60.532 61.300 -0.090 0.000 1.053 145 I CB 2.456 40.523 38.000 0.112 0.000 1.241 145 I HN 0.351 nan 8.210 nan 0.000 0.421 146 H N 6.739 125.770 119.070 -0.066 0.000 2.467 146 H HA 0.685 5.242 4.556 0.001 0.000 0.326 146 H C -0.795 174.510 175.328 -0.037 0.000 1.094 146 H CA -0.290 55.730 56.048 -0.047 0.000 1.253 146 H CB 1.641 31.376 29.762 -0.046 0.000 1.439 146 H HN 0.425 nan 8.280 nan 0.000 0.479 147 M N 1.101 120.769 119.600 0.113 0.000 2.658 147 M HA 0.480 4.961 4.480 0.001 0.000 0.295 147 M C -0.280 176.038 176.300 0.030 0.000 1.248 147 M CA -0.498 54.839 55.300 0.061 0.000 0.843 147 M CB 2.452 35.085 32.600 0.056 0.000 1.749 147 M HN 0.467 nan 8.290 nan 0.000 0.464 148 S N 0.169 115.876 115.700 0.011 0.000 2.790 148 S HA 0.748 5.219 4.470 0.001 0.000 0.292 148 S C -1.628 172.961 174.600 -0.019 0.000 1.197 148 S CA -0.812 57.383 58.200 -0.009 0.000 0.851 148 S CB 1.323 64.513 63.200 -0.017 0.000 1.217 148 S HN 0.427 nan 8.310 nan 0.000 0.526 149 L N 0.000 121.207 121.223 -0.027 0.000 2.949 149 L HA 0.000 4.341 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 42.044 42.059 -0.026 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502