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 3byy_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE AGSTEKGDIP DGXYKASRPS QEQFSLILES ATPSQTSVYF cASGGGGTLY DATA SEQUENCE XXXXXXFGAG TRLSVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.538 177.584 -0.076 0.000 1.274 2 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 2 A CB 0.000 19.006 19.000 0.009 0.000 0.831 3 A N -0.270 122.461 122.820 -0.148 0.000 1.892 3 A HA 0.315 4.635 4.320 -0.000 0.000 0.218 3 A C 0.859 178.377 177.584 -0.110 0.000 1.188 3 A CA 2.433 54.300 52.037 -0.282 0.000 0.631 3 A CB -0.470 18.137 19.000 -0.655 0.000 0.822 3 A HN 1.694 nan 8.150 nan 0.000 0.447 4 V N -0.653 119.251 119.914 -0.018 0.000 2.623 4 V HA 0.509 4.629 4.120 -0.000 0.000 0.304 4 V C -0.411 175.713 176.094 0.050 0.000 1.054 4 V CA -0.037 62.282 62.300 0.033 0.000 0.882 4 V CB 1.663 33.530 31.823 0.074 0.000 1.002 4 V HN 0.414 nan 8.190 nan 0.000 0.424 5 T N 4.544 119.125 114.554 0.045 0.000 2.809 5 T HA 0.639 4.989 4.350 -0.000 0.000 0.284 5 T C -0.637 174.106 174.700 0.073 0.000 0.992 5 T CA -0.567 61.568 62.100 0.058 0.000 0.957 5 T CB 1.378 70.273 68.868 0.045 0.000 0.942 5 T HN 0.819 nan 8.240 nan 0.000 0.439 6 Q N 2.632 122.486 119.800 0.091 0.000 2.301 6 Q HA 0.775 5.115 4.340 -0.000 0.000 0.267 6 Q C -0.817 175.262 176.000 0.132 0.000 1.035 6 Q CA -1.111 54.775 55.803 0.139 0.000 0.856 6 Q CB 1.923 30.769 28.738 0.180 0.000 1.337 6 Q HN 0.682 nan 8.270 nan 0.000 0.450 7 S N 0.487 116.276 115.700 0.148 0.000 2.541 7 S HA 0.675 5.145 4.470 -0.000 0.000 0.271 7 S C -2.906 171.740 174.600 0.077 0.000 1.133 7 S CA -1.253 57.004 58.200 0.095 0.000 0.876 7 S CB 1.935 65.176 63.200 0.068 0.000 1.105 7 S HN 0.571 nan 8.310 nan 0.000 0.470 8 P HA 0.392 nan 4.420 nan 0.000 0.276 8 P C 0.372 177.699 177.300 0.045 0.000 1.244 8 P CA -0.595 62.526 63.100 0.035 0.000 0.801 8 P CB 0.695 32.403 31.700 0.013 0.000 1.006 9 R N 0.646 121.169 120.500 0.039 0.000 2.115 9 R HA 0.095 4.435 4.340 -0.000 0.000 0.226 9 R C 0.212 176.529 176.300 0.027 0.000 1.100 9 R CA 1.105 57.227 56.100 0.035 0.000 0.980 9 R CB -0.081 30.238 30.300 0.032 0.000 0.875 9 R HN 0.586 nan 8.270 nan 0.000 0.445 10 N N 0.522 119.236 118.700 0.024 0.000 2.295 10 N HA 0.167 4.907 4.740 -0.000 0.000 0.293 10 N C -1.437 174.082 175.510 0.015 0.000 1.040 10 N CA -0.507 52.556 53.050 0.022 0.000 0.840 10 N CB 2.728 41.227 38.487 0.020 0.000 1.468 10 N HN -0.181 nan 8.380 nan 0.000 0.478 11 K N 1.031 121.439 120.400 0.014 0.000 2.535 11 K HA 0.429 4.749 4.320 -0.000 0.000 0.251 11 K C -1.900 174.704 176.600 0.007 0.000 0.942 11 K CA -0.485 55.804 56.287 0.002 0.000 0.798 11 K CB 1.526 34.015 32.500 -0.018 0.000 1.267 11 K HN 0.190 nan 8.250 nan 0.000 0.434 12 V N 3.202 123.117 119.914 0.002 0.000 2.417 12 V HA 0.880 5.000 4.120 -0.000 0.000 0.291 12 V C -0.535 175.555 176.094 -0.006 0.000 1.024 12 V CA -0.498 61.804 62.300 0.004 0.000 0.861 12 V CB 1.190 33.016 31.823 0.006 0.000 0.985 12 V HN 0.916 nan 8.190 nan 0.000 0.436 13 A N 4.329 127.145 122.820 -0.008 0.000 2.413 13 A HA 0.929 5.248 4.320 -0.000 0.000 0.307 13 A C -0.547 177.028 177.584 -0.014 0.000 1.087 13 A CA -0.624 51.402 52.037 -0.018 0.000 0.750 13 A CB 2.063 21.044 19.000 -0.032 0.000 1.296 13 A HN 1.248 nan 8.150 nan 0.000 0.423 14 V N -0.550 119.353 119.914 -0.018 0.000 2.644 14 V HA 0.642 4.762 4.120 -0.000 0.000 0.295 14 V C 0.339 176.419 176.094 -0.022 0.000 1.053 14 V CA -0.444 61.846 62.300 -0.016 0.000 0.987 14 V CB 0.877 32.690 31.823 -0.015 0.000 1.006 14 V HN 0.827 nan 8.190 nan 0.000 0.472 15 T N 4.048 118.590 114.554 -0.019 0.000 2.866 15 T HA 0.423 4.773 4.350 -0.000 0.000 0.293 15 T C 1.296 175.978 174.700 -0.030 0.000 1.005 15 T CA 1.420 63.505 62.100 -0.025 0.000 1.162 15 T CB 0.081 68.938 68.868 -0.019 0.000 0.968 15 T HN 2.037 nan 8.240 nan 0.000 0.530 16 G N 3.023 111.799 108.800 -0.040 0.000 2.176 16 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.232 16 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.232 16 G C 0.046 174.919 174.900 -0.045 0.000 0.986 16 G CA 0.172 45.246 45.100 -0.042 0.000 0.643 16 G HN 0.935 nan 8.290 nan 0.000 0.522 17 E N 0.541 120.714 120.200 -0.045 0.000 2.374 17 E HA 0.518 4.868 4.350 -0.000 0.000 0.260 17 E C 0.143 176.706 176.600 -0.062 0.000 1.101 17 E CA -0.461 55.911 56.400 -0.047 0.000 0.907 17 E CB 0.731 30.406 29.700 -0.041 0.000 1.014 17 E HN 0.287 nan 8.360 nan 0.000 0.427 18 K N 2.423 122.786 120.400 -0.062 0.000 2.262 18 K HA 0.235 4.555 4.320 -0.000 0.000 0.282 18 K C -1.392 175.158 176.600 -0.084 0.000 1.066 18 K CA -0.627 55.615 56.287 -0.075 0.000 0.901 18 K CB 0.909 33.371 32.500 -0.064 0.000 1.089 18 K HN 0.414 nan 8.250 nan 0.000 0.476 19 V N 3.799 123.648 119.914 -0.110 0.000 2.435 19 V HA 0.331 4.451 4.120 -0.000 0.000 0.290 19 V C -0.266 175.730 176.094 -0.162 0.000 1.030 19 V CA -0.749 61.473 62.300 -0.129 0.000 0.881 19 V CB 1.695 33.429 31.823 -0.149 0.000 0.983 19 V HN 0.819 nan 8.190 nan 0.000 0.445 20 T N 6.314 120.777 114.554 -0.152 0.000 2.812 20 T HA 0.635 4.984 4.350 -0.000 0.000 0.282 20 T C -0.479 174.105 174.700 -0.193 0.000 0.990 20 T CA -0.336 61.659 62.100 -0.176 0.000 0.960 20 T CB 0.925 69.724 68.868 -0.115 0.000 0.948 20 T HN 0.388 nan 8.240 nan 0.000 0.438 21 L N 2.576 123.613 121.223 -0.309 0.000 2.307 21 L HA 0.600 4.940 4.340 -0.000 0.000 0.284 21 L C 0.275 177.117 176.870 -0.047 0.000 1.023 21 L CA -0.770 53.922 54.840 -0.248 0.000 0.810 21 L CB 1.609 43.339 42.059 -0.549 0.000 1.231 21 L HN 0.544 nan 8.230 nan 0.000 0.423 22 S N 1.306 117.092 115.700 0.143 0.000 2.549 22 S HA 0.551 5.021 4.470 -0.000 0.000 0.297 22 S C -0.810 174.003 174.600 0.355 0.000 1.115 22 S CA -0.576 57.758 58.200 0.224 0.000 1.059 22 S CB 1.944 65.217 63.200 0.121 0.000 1.046 22 S HN 0.722 nan 8.310 nan 0.000 0.506 23 c N 3.626 122.420 118.600 0.323 0.000 2.551 23 c HA 0.683 5.253 4.570 -0.000 0.000 0.332 23 c C -1.449 172.727 174.090 0.143 0.000 1.139 23 c CA -0.505 55.942 56.329 0.197 0.000 1.328 23 c CB 0.387 42.928 42.510 0.052 0.000 1.903 23 c HN 1.022 nan 8.230 nan 0.000 0.459 24 Q N 4.668 124.524 119.800 0.093 0.000 2.340 24 Q HA 0.699 5.039 4.340 -0.000 0.000 0.268 24 Q C -0.896 175.131 176.000 0.044 0.000 1.031 24 Q CA -0.484 55.362 55.803 0.071 0.000 0.804 24 Q CB 1.591 30.364 28.738 0.057 0.000 1.286 24 Q HN 0.824 nan 8.270 nan 0.000 0.448 25 Q N 0.440 120.261 119.800 0.035 0.000 2.297 25 Q HA 0.638 4.977 4.340 -0.000 0.000 0.269 25 Q C -0.260 175.728 176.000 -0.021 0.000 1.051 25 Q CA -0.571 55.239 55.803 0.011 0.000 0.869 25 Q CB 1.797 30.557 28.738 0.037 0.000 1.346 25 Q HN 0.770 nan 8.270 nan 0.000 0.457 26 T N -3.384 111.134 114.554 -0.061 0.000 3.016 26 T HA 0.220 4.570 4.350 -0.000 0.000 0.271 26 T C 0.304 174.929 174.700 -0.124 0.000 0.968 26 T CA 0.048 62.102 62.100 -0.076 0.000 0.891 26 T CB -0.238 68.590 68.868 -0.068 0.000 1.149 26 T HN 0.616 nan 8.240 nan 0.000 0.524 27 N N 2.114 120.703 118.700 -0.184 0.000 2.280 27 N HA 0.230 4.970 4.740 -0.000 0.000 0.192 27 N C -0.039 175.209 175.510 -0.438 0.000 1.109 27 N CA -0.252 52.608 53.050 -0.316 0.000 0.855 27 N CB 0.046 38.295 38.487 -0.397 0.000 0.974 27 N HN 0.137 nan 8.380 nan 0.000 0.482 28 N N 1.723 120.275 118.700 -0.247 0.000 2.725 28 N HA -0.200 4.540 4.740 -0.000 0.000 0.251 28 N C -1.181 174.221 175.510 -0.179 0.000 1.031 28 N CA 0.749 53.700 53.050 -0.165 0.000 0.720 28 N CB -1.139 37.276 38.487 -0.119 0.000 0.930 28 N HN 0.490 nan 8.380 nan 0.000 0.543 29 H N 0.338 119.432 119.070 0.040 0.000 2.615 29 H HA 0.134 4.689 4.556 -0.000 0.000 0.363 29 H C 1.517 176.860 175.328 0.025 0.000 1.148 29 H CA -0.222 55.856 56.048 0.051 0.000 1.401 29 H CB 0.856 30.677 29.762 0.097 0.000 1.461 29 H HN 0.135 nan 8.280 nan 0.000 0.588 30 N N 1.376 120.166 118.700 0.150 0.000 2.104 30 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 30 N C -0.058 175.482 175.510 0.049 0.000 1.024 30 N CA 1.070 54.163 53.050 0.072 0.000 0.853 30 N CB 0.034 38.551 38.487 0.049 0.000 1.008 30 N HN 0.517 nan 8.380 nan 0.000 0.424 31 N N 0.683 119.427 118.700 0.072 0.000 2.421 31 N HA 0.286 5.026 4.740 -0.000 0.000 0.285 31 N C -0.357 175.070 175.510 -0.138 0.000 1.027 31 N CA 0.042 53.068 53.050 -0.039 0.000 0.918 31 N CB 1.677 40.194 38.487 0.048 0.000 1.152 31 N HN 0.070 nan 8.380 nan 0.000 0.485 32 M N 1.802 121.162 119.600 -0.401 0.000 2.602 32 M HA 0.465 4.945 4.480 -0.000 0.000 0.312 32 M C -1.357 174.680 176.300 -0.438 0.000 1.181 32 M CA -0.711 54.404 55.300 -0.308 0.000 0.910 32 M CB 1.876 34.303 32.600 -0.289 0.000 1.723 32 M HN 0.394 nan 8.290 nan 0.000 0.459 33 Y N -0.668 119.707 120.300 0.124 0.000 2.524 33 Y HA 0.453 5.003 4.550 -0.000 0.000 0.347 33 Y C -1.449 174.534 175.900 0.139 0.000 1.005 33 Y CA -0.706 57.507 58.100 0.189 0.000 1.025 33 Y CB 1.650 40.130 38.460 0.033 0.000 1.275 33 Y HN 0.647 nan 8.280 nan 0.000 0.460 34 W N 2.657 124.143 121.300 0.309 0.000 2.471 34 W HA 0.598 5.258 4.660 -0.001 0.000 0.318 34 W C -1.408 175.080 176.519 -0.052 0.000 1.034 34 W CA -0.589 56.844 57.345 0.146 0.000 1.224 34 W CB 1.166 30.619 29.460 -0.012 0.000 1.335 34 W HN 0.419 nan 8.180 nan 0.000 0.452 35 Y N 2.643 123.278 120.300 0.557 0.000 2.487 35 Y HA 0.551 5.101 4.550 -0.000 0.000 0.337 35 Y C 0.413 176.505 175.900 0.319 0.000 1.076 35 Y CA -1.261 57.058 58.100 0.365 0.000 1.115 35 Y CB 1.709 40.370 38.460 0.335 0.000 1.235 35 Y HN 0.319 nan 8.280 nan 0.000 0.468 36 R N 1.526 122.167 120.500 0.234 0.000 2.711 36 R HA 0.504 4.844 4.340 -0.000 0.000 0.284 36 R C -1.323 175.015 176.300 0.063 0.000 0.968 36 R CA -1.059 55.006 56.100 -0.058 0.000 0.924 36 R CB 1.735 31.752 30.300 -0.471 0.000 1.162 36 R HN 0.703 nan 8.270 nan 0.000 0.465 37 Q N 1.919 121.756 119.800 0.062 0.000 2.340 37 Q HA 0.096 4.436 4.340 -0.000 0.000 0.259 37 Q C -0.407 175.627 176.000 0.056 0.000 0.964 37 Q CA -0.592 55.269 55.803 0.097 0.000 0.900 37 Q CB 1.486 30.344 28.738 0.199 0.000 1.228 37 Q HN 0.695 nan 8.270 nan 0.000 0.449 38 D N 1.803 122.250 120.400 0.079 0.000 2.172 38 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 38 D C -0.296 176.110 176.300 0.177 0.000 0.999 38 D CA 1.372 55.450 54.000 0.130 0.000 0.856 38 D CB 0.020 40.918 40.800 0.163 0.000 0.934 38 D HN 0.710 nan 8.370 nan 0.000 0.453 39 T N -1.795 112.833 114.554 0.124 0.000 0.575 39 T HA 0.192 4.542 4.350 -0.000 0.000 0.770 39 T C 0.840 175.469 174.700 -0.118 0.000 0.992 39 T CA 0.716 62.835 62.100 0.031 0.000 4.059 39 T CB -0.900 67.995 68.868 0.044 0.000 2.293 39 T HN 0.568 nan 8.240 nan 0.000 0.396 40 G N 2.216 110.865 108.800 -0.252 0.000 2.189 40 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.267 40 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.267 40 G C -0.027 174.408 174.900 -0.775 0.000 0.975 40 G CA 1.649 46.440 45.100 -0.516 0.000 0.644 40 G HN 1.260 nan 8.290 nan 0.000 0.537 41 H N -1.289 117.760 119.070 -0.035 0.000 4.181 41 H HA 0.658 5.214 4.556 -0.000 0.000 0.406 41 H C 0.975 176.265 175.328 -0.063 0.000 1.526 41 H CA -0.250 55.773 56.048 -0.041 0.000 1.012 41 H CB -0.049 29.699 29.762 -0.024 0.000 1.221 41 H HN 0.482 nan 8.280 nan 0.000 0.765 42 G N -0.035 108.831 108.800 0.110 0.000 2.552 42 G HA2 0.527 4.487 3.960 -0.000 0.000 0.318 42 G HA3 0.527 4.487 3.960 -0.000 0.000 0.318 42 G C -0.986 173.907 174.900 -0.012 0.000 1.240 42 G CA -0.833 44.265 45.100 -0.003 0.000 1.002 42 G HN 0.341 nan 8.290 nan 0.000 0.493 43 L N 0.534 121.713 121.223 -0.073 0.000 2.290 43 L HA 0.430 4.770 4.340 -0.000 0.000 0.284 43 L C 0.488 177.441 176.870 0.138 0.000 1.078 43 L CA -0.302 54.526 54.840 -0.020 0.000 0.815 43 L CB 0.995 42.884 42.059 -0.284 0.000 1.162 43 L HN 0.327 nan 8.230 nan 0.000 0.435 44 R N 3.077 123.718 120.500 0.235 0.000 2.387 44 R HA 0.410 4.750 4.340 -0.000 0.000 0.314 44 R C -0.957 175.511 176.300 0.280 0.000 0.958 44 R CA -1.129 55.105 56.100 0.223 0.000 0.846 44 R CB 2.111 32.473 30.300 0.104 0.000 1.147 44 R HN 0.328 nan 8.270 nan 0.000 0.447 45 L N 4.867 126.217 121.223 0.212 0.000 2.433 45 L HA 0.129 4.469 4.340 -0.000 0.000 0.275 45 L C 0.758 177.590 176.870 -0.063 0.000 1.128 45 L CA 0.624 55.425 54.840 -0.066 0.000 0.875 45 L CB 0.304 42.333 42.059 -0.050 0.000 1.171 45 L HN 0.711 nan 8.230 nan 0.000 0.463 46 I N 3.878 124.375 120.570 -0.122 0.000 2.188 46 I HA -0.000 4.170 4.170 -0.000 0.000 0.237 46 I C 0.357 176.222 176.117 -0.420 0.000 1.073 46 I CA 0.491 61.630 61.300 -0.268 0.000 1.359 46 I CB -0.163 37.604 38.000 -0.387 0.000 1.083 46 I HN 0.530 nan 8.210 nan 0.000 0.412 47 H N -1.255 117.907 119.070 0.154 0.000 3.012 47 H HA 0.445 5.001 4.556 -0.000 0.000 0.367 47 H C -1.541 174.045 175.328 0.429 0.000 1.211 47 H CA -0.672 55.521 56.048 0.241 0.000 1.139 47 H CB 2.099 31.992 29.762 0.217 0.000 1.838 47 H HN 0.045 nan 8.280 nan 0.000 0.550 48 Y N -1.288 119.153 120.300 0.236 0.000 2.638 48 Y HA 0.765 5.315 4.550 -0.000 0.000 0.339 48 Y C -1.093 174.554 175.900 -0.421 0.000 1.084 48 Y CA -1.046 56.969 58.100 -0.140 0.000 1.068 48 Y CB 1.170 39.400 38.460 -0.384 0.000 1.294 48 Y HN 0.441 nan 8.280 nan 0.000 0.480 49 S N -0.045 115.161 115.700 -0.825 0.000 2.549 49 S HA 0.368 4.838 4.470 -0.000 0.000 0.280 49 S C -1.222 173.121 174.600 -0.428 0.000 1.109 49 S CA -0.741 57.028 58.200 -0.718 0.000 0.905 49 S CB 1.281 64.062 63.200 -0.699 0.000 1.081 49 S HN 0.629 nan 8.310 nan 0.000 0.477 50 Y N 1.180 121.337 120.300 -0.239 0.000 2.457 50 Y HA 0.528 5.078 4.550 -0.000 0.000 0.263 50 Y C 1.364 177.191 175.900 -0.122 0.000 1.164 50 Y CA 0.042 58.062 58.100 -0.133 0.000 1.274 50 Y CB 0.193 38.620 38.460 -0.055 0.000 1.097 50 Y HN 1.020 nan 8.280 nan 0.000 0.523 51 G N -1.169 107.615 108.800 -0.026 0.000 2.340 51 G HA2 0.450 4.410 3.960 -0.000 0.000 0.298 51 G HA3 0.450 4.410 3.960 -0.000 0.000 0.298 51 G C -1.291 173.572 174.900 -0.061 0.000 1.498 51 G CA -0.619 44.461 45.100 -0.032 0.000 0.847 51 G HN 0.181 nan 8.290 nan 0.000 0.594 52 A N -0.666 122.132 122.820 -0.037 0.000 2.587 52 A HA 0.542 4.862 4.320 -0.000 0.000 0.235 52 A C 1.825 179.396 177.584 -0.022 0.000 1.044 52 A CA 2.134 54.157 52.037 -0.023 0.000 0.754 52 A CB -0.279 18.718 19.000 -0.006 0.000 0.968 52 A HN 2.915 nan 8.150 nan 0.000 0.509 53 G N 0.405 109.196 108.800 -0.016 0.000 2.176 53 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.253 53 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.253 53 G C 0.323 175.203 174.900 -0.034 0.000 0.979 53 G CA 0.766 45.856 45.100 -0.017 0.000 0.641 53 G HN 2.046 nan 8.290 nan 0.000 0.530 54 S N -0.183 115.480 115.700 -0.062 0.000 2.619 54 S HA 0.784 5.254 4.470 -0.000 0.000 0.280 54 S C -0.270 174.228 174.600 -0.171 0.000 1.150 54 S CA 0.908 59.048 58.200 -0.099 0.000 0.978 54 S CB 1.768 64.918 63.200 -0.084 0.000 1.041 54 S HN 1.545 nan 8.310 nan 0.000 0.485 55 T N 1.563 116.008 114.554 -0.181 0.000 2.906 55 T HA 0.793 5.143 4.350 -0.000 0.000 0.295 55 T C -1.509 172.998 174.700 -0.323 0.000 1.061 55 T CA -0.728 61.225 62.100 -0.245 0.000 1.000 55 T CB 1.908 70.725 68.868 -0.084 0.000 1.103 55 T HN 0.477 nan 8.240 nan 0.000 0.486 56 E N 1.018 120.902 120.200 -0.527 0.000 2.367 56 E HA 0.399 4.749 4.350 -0.000 0.000 0.273 56 E C -0.932 175.555 176.600 -0.190 0.000 0.903 56 E CA -0.942 55.168 56.400 -0.483 0.000 0.764 56 E CB 2.564 31.754 29.700 -0.850 0.000 1.252 56 E HN 0.648 nan 8.360 nan 0.000 0.446 57 K N 0.540 120.986 120.400 0.077 0.000 2.298 57 K HA 0.368 4.688 4.320 -0.000 0.000 0.280 57 K C 0.700 177.433 176.600 0.221 0.000 1.032 57 K CA -0.116 56.291 56.287 0.200 0.000 0.958 57 K CB 0.887 33.476 32.500 0.148 0.000 0.978 57 K HN 0.581 nan 8.250 nan 0.000 0.472 58 G N 1.349 110.226 108.800 0.128 0.000 2.783 58 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.182 58 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.182 58 G C 0.161 175.103 174.900 0.070 0.000 1.516 58 G CA -0.166 45.025 45.100 0.151 0.000 1.079 58 G HN 0.609 nan 8.290 nan 0.000 0.573 59 D N -0.224 120.202 120.400 0.044 0.000 2.240 59 D HA -0.007 4.633 4.640 -0.000 0.000 0.206 59 D C 1.297 177.616 176.300 0.032 0.000 0.963 59 D CA 0.790 54.817 54.000 0.044 0.000 0.863 59 D CB 0.345 41.176 40.800 0.052 0.000 0.973 59 D HN 0.370 nan 8.370 nan 0.000 0.501 60 I N -1.678 118.899 120.570 0.011 0.000 2.859 60 I HA 0.288 4.458 4.170 -0.000 0.000 0.296 60 I C -2.223 173.900 176.117 0.009 0.000 1.300 60 I CA -1.675 59.642 61.300 0.028 0.000 1.020 60 I CB 1.680 39.712 38.000 0.053 0.000 1.823 60 I HN -0.333 nan 8.210 nan 0.000 0.599 61 P HA -0.020 nan 4.420 nan 0.000 0.225 61 P C -0.169 177.243 177.300 0.186 0.000 1.156 61 P CA 0.654 63.702 63.100 -0.087 0.000 0.787 61 P CB 0.082 31.747 31.700 -0.059 0.000 0.802 62 D N 1.074 121.572 120.400 0.164 0.000 2.458 62 D HA 0.330 4.970 4.640 -0.000 0.000 0.243 62 D C 1.382 177.727 176.300 0.075 0.000 1.146 62 D CA 1.456 55.528 54.000 0.119 0.000 0.877 62 D CB 0.217 41.059 40.800 0.071 0.000 1.176 62 D HN 0.201 nan 8.370 nan 0.000 0.461 66 K N 1.353 121.834 120.400 0.135 0.000 2.313 66 K HA 1.011 5.331 4.320 -0.000 0.000 0.235 66 K C -1.098 175.408 176.600 -0.156 0.000 1.035 66 K CA -1.214 55.036 56.287 -0.062 0.000 0.868 66 K CB 2.402 34.854 32.500 -0.081 0.000 1.232 66 K HN 0.643 nan 8.250 nan 0.000 0.459 67 A N 0.179 122.834 122.820 -0.275 0.000 2.606 67 A HA 0.662 4.981 4.320 -0.000 0.000 0.293 67 A C -1.557 175.980 177.584 -0.079 0.000 1.082 67 A CA -0.617 51.280 52.037 -0.234 0.000 0.685 67 A CB 1.981 20.842 19.000 -0.231 0.000 1.284 67 A HN 0.415 nan 8.150 nan 0.000 0.408 68 S N -0.470 115.245 115.700 0.025 0.000 2.575 68 S HA 0.658 5.128 4.470 -0.000 0.000 0.278 68 S C -1.012 173.780 174.600 0.321 0.000 1.139 68 S CA -0.497 57.775 58.200 0.120 0.000 0.954 68 S CB 1.386 64.608 63.200 0.037 0.000 1.054 68 S HN 0.991 nan 8.310 nan 0.000 0.483 69 R N 5.141 125.796 120.500 0.259 0.000 2.505 69 R HA 0.472 4.812 4.340 -0.000 0.000 0.284 69 R C -1.977 174.382 176.300 0.098 0.000 1.324 69 R CA -1.889 54.342 56.100 0.217 0.000 1.432 69 R CB 0.860 31.171 30.300 0.018 0.000 1.107 69 R HN 0.444 nan 8.270 nan 0.000 0.587 70 P HA 0.008 nan 4.420 nan 0.000 0.231 70 P C -0.640 176.684 177.300 0.039 0.000 1.168 70 P CA 0.558 63.691 63.100 0.055 0.000 0.779 70 P CB 0.499 32.230 31.700 0.052 0.000 0.844 71 S N -2.624 113.104 115.700 0.046 0.000 2.638 71 S HA 0.263 4.733 4.470 -0.000 0.000 0.274 71 S C 0.950 175.563 174.600 0.023 0.000 1.157 71 S CA -0.770 57.447 58.200 0.028 0.000 0.826 71 S CB 1.359 64.577 63.200 0.030 0.000 1.139 71 S HN -0.235 nan 8.310 nan 0.000 0.474 72 Q N 0.630 120.436 119.800 0.008 0.000 2.181 72 Q HA -0.146 4.194 4.340 -0.000 0.000 0.205 72 Q C 1.466 177.472 176.000 0.009 0.000 0.980 72 Q CA 1.970 57.773 55.803 -0.001 0.000 0.862 72 Q CB -0.094 28.640 28.738 -0.007 0.000 0.905 72 Q HN 0.869 nan 8.270 nan 0.000 0.429 73 E N -0.283 119.930 120.200 0.022 0.000 2.452 73 E HA -0.021 4.329 4.350 -0.000 0.000 0.197 73 E C 0.416 177.057 176.600 0.068 0.000 1.022 73 E CA 0.146 56.564 56.400 0.031 0.000 0.890 73 E CB 0.180 29.889 29.700 0.015 0.000 0.918 73 E HN 0.060 nan 8.360 nan 0.000 0.496 74 Q N 0.223 120.080 119.800 0.095 0.000 2.340 74 Q HA 0.454 4.794 4.340 -0.000 0.000 0.268 74 Q C -2.067 174.096 176.000 0.272 0.000 1.031 74 Q CA -0.769 55.127 55.803 0.155 0.000 0.804 74 Q CB 1.338 30.149 28.738 0.121 0.000 1.286 74 Q HN 0.042 nan 8.270 nan 0.000 0.448 75 F N 3.147 123.169 119.950 0.120 0.000 2.671 75 F HA 0.603 5.130 4.527 -0.000 0.000 0.332 75 F C -1.321 174.728 175.800 0.413 0.000 1.189 75 F CA -0.667 57.448 58.000 0.191 0.000 0.988 75 F CB 1.539 40.618 39.000 0.132 0.000 1.258 75 F HN 0.616 nan 8.300 nan 0.000 0.471 76 S N 5.873 121.646 115.700 0.121 0.000 2.532 76 S HA 0.823 5.293 4.470 -0.000 0.000 0.301 76 S C -1.415 172.938 174.600 -0.412 0.000 1.083 76 S CA -0.767 57.425 58.200 -0.012 0.000 1.025 76 S CB 2.221 65.428 63.200 0.012 0.000 1.056 76 S HN 0.680 nan 8.310 nan 0.000 0.494 77 L N 2.418 123.207 121.223 -0.723 0.000 2.307 77 L HA 0.697 5.037 4.340 -0.000 0.000 0.284 77 L C -1.463 175.120 176.870 -0.479 0.000 1.023 77 L CA -0.641 53.685 54.840 -0.855 0.000 0.810 77 L CB 1.019 42.143 42.059 -1.559 0.000 1.231 77 L HN 0.793 nan 8.230 nan 0.000 0.423 78 I N 5.771 126.180 120.570 -0.268 0.000 2.410 78 I HA 0.319 4.489 4.170 -0.000 0.000 0.286 78 I C -1.122 174.920 176.117 -0.125 0.000 1.009 78 I CA -0.273 60.919 61.300 -0.179 0.000 1.111 78 I CB 1.599 39.519 38.000 -0.134 0.000 1.262 78 I HN 0.314 nan 8.210 nan 0.000 0.443 79 L N 7.047 128.173 121.223 -0.162 0.000 2.272 79 L HA 0.368 4.708 4.340 -0.000 0.000 0.284 79 L C 1.458 178.239 176.870 -0.148 0.000 1.045 79 L CA 0.059 54.785 54.840 -0.189 0.000 0.842 79 L CB 0.362 42.289 42.059 -0.220 0.000 1.224 79 L HN 0.507 nan 8.230 nan 0.000 0.430 80 E N 0.613 120.736 120.200 -0.129 0.000 2.031 80 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 80 E C 0.437 176.982 176.600 -0.092 0.000 0.994 80 E CA 0.992 57.335 56.400 -0.096 0.000 0.800 80 E CB 0.255 29.908 29.700 -0.079 0.000 0.752 80 E HN 0.425 nan 8.360 nan 0.000 0.447 81 S N -0.140 115.499 115.700 -0.102 0.000 2.667 81 S HA 0.499 4.969 4.470 -0.000 0.000 0.304 81 S C -0.730 173.807 174.600 -0.104 0.000 1.135 81 S CA -0.448 57.700 58.200 -0.088 0.000 1.125 81 S CB 0.684 63.842 63.200 -0.070 0.000 0.996 81 S HN 0.237 nan 8.310 nan 0.000 0.474 82 A N 4.164 126.927 122.820 -0.096 0.000 2.522 82 A HA 0.500 4.819 4.320 -0.000 0.000 0.256 82 A C 0.854 178.395 177.584 -0.072 0.000 1.086 82 A CA 0.106 52.085 52.037 -0.096 0.000 0.763 82 A CB -0.311 18.643 19.000 -0.077 0.000 1.024 82 A HN 0.907 nan 8.150 nan 0.000 0.502 83 T N 0.461 114.971 114.554 -0.074 0.000 2.952 83 T HA 0.609 4.959 4.350 -0.000 0.000 0.286 83 T C -2.207 172.485 174.700 -0.014 0.000 1.024 83 T CA -1.913 60.161 62.100 -0.044 0.000 1.029 83 T CB 1.566 70.406 68.868 -0.048 0.000 1.094 83 T HN 0.235 nan 8.240 nan 0.000 0.515 84 P HA -0.045 nan 4.420 nan 0.000 0.225 84 P C 1.564 178.885 177.300 0.034 0.000 1.148 84 P CA 0.832 63.942 63.100 0.017 0.000 0.779 84 P CB -0.110 31.598 31.700 0.012 0.000 0.780 85 S N -1.301 114.416 115.700 0.029 0.000 2.515 85 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 85 S C 1.663 176.318 174.600 0.090 0.000 0.987 85 S CA 0.607 58.835 58.200 0.046 0.000 0.936 85 S CB -0.866 62.353 63.200 0.032 0.000 0.766 85 S HN 0.250 nan 8.310 nan 0.000 0.528 86 Q N 0.917 120.779 119.800 0.102 0.000 2.360 86 Q HA 0.157 4.497 4.340 -0.000 0.000 0.202 86 Q C -0.280 175.888 176.000 0.281 0.000 0.915 86 Q CA 0.046 55.981 55.803 0.220 0.000 0.943 86 Q CB 0.186 28.989 28.738 0.108 0.000 1.064 86 Q HN 0.400 nan 8.270 nan 0.000 0.511 87 T N 2.007 116.659 114.554 0.162 0.000 2.792 87 T HA 0.161 4.511 4.350 -0.000 0.000 0.286 87 T C 0.116 174.894 174.700 0.130 0.000 0.970 87 T CA 0.377 62.563 62.100 0.145 0.000 1.187 87 T CB 0.148 69.066 68.868 0.083 0.000 0.915 87 T HN 0.434 nan 8.240 nan 0.000 0.529 88 S N 1.923 117.709 115.700 0.144 0.000 2.640 88 S HA 0.365 4.835 4.470 -0.000 0.000 0.276 88 S C -1.321 173.274 174.600 -0.008 0.000 1.170 88 S CA -1.067 57.140 58.200 0.012 0.000 1.046 88 S CB 0.470 63.606 63.200 -0.106 0.000 1.229 88 S HN 0.416 nan 8.310 nan 0.000 0.464 89 V N 1.462 121.314 119.914 -0.105 0.000 2.435 89 V HA 0.604 4.724 4.120 -0.000 0.000 0.290 89 V C -1.423 174.539 176.094 -0.219 0.000 1.030 89 V CA -0.397 61.860 62.300 -0.071 0.000 0.881 89 V CB 0.689 32.516 31.823 0.005 0.000 0.983 89 V HN 0.755 nan 8.190 nan 0.000 0.445 90 Y N 3.646 123.935 120.300 -0.018 0.000 2.335 90 Y HA 0.654 5.204 4.550 0.001 0.000 0.338 90 Y C -0.483 175.467 175.900 0.082 0.000 0.977 90 Y CA -0.534 57.670 58.100 0.173 0.000 1.114 90 Y CB 1.751 40.315 38.460 0.173 0.000 1.182 90 Y HN 0.526 nan 8.280 nan 0.000 0.463 91 F N 2.394 122.674 119.950 0.549 0.000 2.449 91 F HA 0.394 4.921 4.527 0.001 0.000 0.342 91 F C 0.008 175.960 175.800 0.255 0.000 1.127 91 F CA -0.885 57.361 58.000 0.409 0.000 0.975 91 F CB 0.990 40.202 39.000 0.353 0.000 1.146 91 F HN 0.434 nan 8.300 nan 0.000 0.444 92 c N 3.785 122.322 118.600 -0.105 0.000 2.601 92 c HA 0.859 5.429 4.570 -0.000 0.000 0.409 92 c C 0.191 174.274 174.090 -0.012 0.000 1.293 92 c CA -0.136 55.860 56.329 -0.554 0.000 2.101 92 c CB -1.035 40.938 42.510 -0.895 0.000 2.639 92 c HN 0.904 nan 8.230 nan 0.000 0.592 93 A N 4.069 126.892 122.820 0.005 0.000 2.498 93 A HA 0.876 5.196 4.320 -0.000 0.000 0.298 93 A C -0.497 177.158 177.584 0.118 0.000 1.075 93 A CA -0.181 51.811 52.037 -0.074 0.000 0.714 93 A CB 1.616 20.378 19.000 -0.397 0.000 1.299 93 A HN 1.551 nan 8.150 nan 0.000 0.407 94 S N 0.170 115.924 115.700 0.090 0.000 2.536 94 S HA 0.889 5.358 4.470 -0.000 0.000 0.287 94 S C -0.296 174.395 174.600 0.152 0.000 1.101 94 S CA -0.036 58.282 58.200 0.197 0.000 0.950 94 S CB 1.643 64.974 63.200 0.219 0.000 1.056 94 S HN 2.137 nan 8.310 nan 0.000 0.481 95 G N -0.208 108.692 108.800 0.167 0.000 2.696 95 G HA2 0.863 4.823 3.960 -0.000 0.000 0.295 95 G HA3 0.863 4.823 3.960 -0.000 0.000 0.295 95 G C -0.294 174.595 174.900 -0.019 0.000 1.398 95 G CA -0.451 44.648 45.100 -0.002 0.000 0.920 95 G HN 1.712 nan 8.290 nan 0.000 0.492 96 G N -1.649 107.041 108.800 -0.184 0.000 2.352 96 G HA2 0.559 4.519 3.960 -0.000 0.000 0.305 96 G HA3 0.559 4.519 3.960 -0.000 0.000 0.305 96 G C 0.523 175.387 174.900 -0.059 0.000 1.537 96 G CA 0.820 45.896 45.100 -0.039 0.000 0.959 96 G HN 2.346 nan 8.290 nan 0.000 0.668 97 G N -0.894 107.914 108.800 0.014 0.000 2.305 97 G HA2 0.371 4.330 3.960 -0.000 0.000 0.287 97 G HA3 0.371 4.330 3.960 -0.000 0.000 0.287 97 G C 1.956 176.843 174.900 -0.022 0.000 1.036 97 G CA 1.420 46.536 45.100 0.027 0.000 0.887 97 G HN 2.943 nan 8.290 nan 0.000 0.505 98 G N -1.749 107.015 108.800 -0.061 0.000 2.221 98 G HA2 0.215 4.175 3.960 -0.000 0.000 0.265 98 G HA3 0.215 4.175 3.960 -0.000 0.000 0.265 98 G C 0.592 175.404 174.900 -0.146 0.000 1.041 98 G CA 1.446 46.496 45.100 -0.084 0.000 0.807 98 G HN 2.769 nan 8.290 nan 0.000 0.502 99 T N -3.002 111.410 114.554 -0.237 0.000 2.906 99 T HA 0.769 5.119 4.350 -0.000 0.000 0.295 99 T C -0.947 173.465 174.700 -0.480 0.000 1.061 99 T CA -0.869 60.986 62.100 -0.410 0.000 1.000 99 T CB 2.719 71.279 68.868 -0.514 0.000 1.103 99 T HN 1.341 nan 8.240 nan 0.000 0.486 100 L N 2.359 123.226 121.223 -0.594 0.000 2.482 100 L HA 0.650 4.990 4.340 -0.000 0.000 0.269 100 L C -1.924 174.597 176.870 -0.581 0.000 0.967 100 L CA -0.564 53.977 54.840 -0.498 0.000 0.851 100 L CB 1.171 43.010 42.059 -0.367 0.000 1.242 100 L HN 0.876 nan 8.230 nan 0.000 0.404 109 G N 0.192 109.225 108.800 0.387 0.000 2.588 109 G HA2 0.494 4.454 3.960 -0.000 0.000 0.281 109 G HA3 0.494 4.454 3.960 -0.000 0.000 0.281 109 G C 0.555 175.673 174.900 0.364 0.000 1.236 109 G CA -0.114 45.148 45.100 0.270 0.000 0.969 109 G HN 0.990 nan 8.290 nan 0.000 0.504 110 A N -1.385 121.568 122.820 0.221 0.000 2.169 110 A HA 0.552 4.871 4.320 -0.000 0.000 0.212 110 A C 1.367 178.996 177.584 0.076 0.000 1.153 110 A CA 1.369 53.524 52.037 0.197 0.000 0.756 110 A CB -0.746 18.325 19.000 0.118 0.000 0.813 110 A HN 2.503 nan 8.150 nan 0.000 0.471 111 G N -2.311 106.390 108.800 -0.165 0.000 2.674 111 G HA2 0.155 4.115 3.960 -0.000 0.000 0.686 111 G HA3 0.155 4.115 3.960 -0.000 0.000 0.686 111 G C -0.572 174.184 174.900 -0.241 0.000 1.195 111 G CA -0.370 44.297 45.100 -0.722 0.000 0.776 111 G HN 0.522 nan 8.290 nan 0.000 0.654 112 T N 2.192 116.661 114.554 -0.140 0.000 2.809 112 T HA 0.582 4.932 4.350 -0.000 0.000 0.284 112 T C 0.458 175.194 174.700 0.059 0.000 0.992 112 T CA -0.613 61.507 62.100 0.034 0.000 0.957 112 T CB 0.948 69.898 68.868 0.138 0.000 0.942 112 T HN 0.619 nan 8.240 nan 0.000 0.439 113 R N 2.560 123.086 120.500 0.043 0.000 2.202 113 R HA 0.504 4.844 4.340 -0.000 0.000 0.334 113 R C -0.788 175.570 176.300 0.096 0.000 1.036 113 R CA -0.757 55.385 56.100 0.070 0.000 0.878 113 R CB 0.662 30.985 30.300 0.040 0.000 1.067 113 R HN 0.332 nan 8.270 nan 0.000 0.457 114 L N 2.340 123.661 121.223 0.164 0.000 2.322 114 L HA 0.423 4.763 4.340 -0.000 0.000 0.281 114 L C -0.686 176.256 176.870 0.119 0.000 1.014 114 L CA -0.057 54.861 54.840 0.131 0.000 0.815 114 L CB 1.946 44.093 42.059 0.146 0.000 1.247 114 L HN 0.643 nan 8.230 nan 0.000 0.421 115 S N 3.714 119.455 115.700 0.068 0.000 2.561 115 S HA 0.748 5.218 4.470 -0.000 0.000 0.303 115 S C -0.874 173.748 174.600 0.037 0.000 1.110 115 S CA -0.784 57.451 58.200 0.057 0.000 1.034 115 S CB 1.553 64.778 63.200 0.042 0.000 1.010 115 S HN 0.374 nan 8.310 nan 0.000 0.482 116 V N 5.045 124.981 119.914 0.037 0.000 2.311 116 V HA 0.414 4.534 4.120 -0.000 0.000 0.275 116 V C 0.254 176.355 176.094 0.013 0.000 1.022 116 V CA -0.701 61.609 62.300 0.016 0.000 0.830 116 V CB 0.267 32.096 31.823 0.010 0.000 1.012 116 V HN 0.945 nan 8.190 nan 0.000 0.452 117 L N 0.000 121.227 121.223 0.007 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 117 L CA 0.000 54.843 54.840 0.006 0.000 0.813 117 L CB 0.000 42.063 42.059 0.007 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502