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 2wrj_1_1 DATA FIRST_RESID 3 DATA SEQUENCE KVCEISGKRP IVANSIQRRG KAKREGGVGK KTTGISKRRQ YPNLQKVRVR DATA SEQUENCE VAGQEITFRV AASHIPKVYE LVERAKGLKL EGLSPKEIKK ELLK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.635 176.600 0.059 0.000 0.988 3 K CA 0.000 56.330 56.287 0.072 0.000 0.838 3 K CB 0.000 32.529 32.500 0.048 0.000 1.064 4 V N 0.822 120.758 119.914 0.036 0.000 2.881 4 V HA 0.543 4.663 4.120 -0.000 0.000 0.316 4 V C -0.526 175.577 176.094 0.015 0.000 1.070 4 V CA -0.681 61.630 62.300 0.018 0.000 0.976 4 V CB 1.597 33.424 31.823 0.006 0.000 1.038 4 V HN 0.789 nan 8.190 nan 0.000 0.446 5 C N 4.448 123.744 119.300 -0.007 0.000 2.585 5 C HA 0.329 4.789 4.460 -0.000 0.000 0.406 5 C C 1.638 176.624 174.990 -0.006 0.000 1.312 5 C CA 0.004 59.013 59.018 -0.014 0.000 1.924 5 C CB -0.318 27.378 27.740 -0.074 0.000 2.578 5 C HN 1.058 nan 8.230 nan 0.000 0.580 6 E N 2.760 122.984 120.200 0.040 0.000 2.268 6 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 6 E C 0.970 177.585 176.600 0.025 0.000 0.995 6 E CA 1.119 57.562 56.400 0.072 0.000 0.836 6 E CB 0.206 30.017 29.700 0.186 0.000 0.763 6 E HN 0.729 nan 8.360 nan 0.000 0.491 7 I N -0.123 120.428 120.570 -0.032 0.000 3.341 7 I HA -0.143 4.027 4.170 -0.000 0.000 0.243 7 I C 2.224 178.245 176.117 -0.161 0.000 1.094 7 I CA 0.838 62.090 61.300 -0.081 0.000 1.507 7 I CB -0.281 37.678 38.000 -0.069 0.000 1.441 7 I HN -0.061 nan 8.210 nan 0.000 0.465 8 S N 0.746 116.228 115.700 -0.364 0.000 2.555 8 S HA 0.047 4.517 4.470 -0.000 0.000 0.230 8 S C 1.872 176.322 174.600 -0.250 0.000 0.978 8 S CA 0.507 58.364 58.200 -0.572 0.000 0.934 8 S CB -0.930 61.619 63.200 -1.085 0.000 0.766 8 S HN 0.671 nan 8.310 nan 0.000 0.533 9 G N 1.330 110.043 108.800 -0.146 0.000 2.225 9 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.272 9 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.272 9 G C 0.098 174.957 174.900 -0.068 0.000 0.996 9 G CA 0.871 45.924 45.100 -0.077 0.000 0.710 9 G HN 0.633 nan 8.290 nan 0.000 0.522 10 K N 0.191 120.536 120.400 -0.092 0.000 2.319 10 K HA 0.441 4.761 4.320 -0.000 0.000 0.265 10 K C 0.990 177.571 176.600 -0.032 0.000 1.000 10 K CA 0.289 56.540 56.287 -0.059 0.000 0.943 10 K CB 0.368 32.833 32.500 -0.059 0.000 0.950 10 K HN 0.650 nan 8.250 nan 0.000 0.485 11 R N 1.226 121.709 120.500 -0.028 0.000 2.764 11 R HA 0.424 4.764 4.340 -0.000 0.000 0.270 11 R C -3.066 173.204 176.300 -0.051 0.000 1.014 11 R CA -2.000 54.087 56.100 -0.022 0.000 0.904 11 R CB 0.857 31.144 30.300 -0.022 0.000 1.236 11 R HN 0.350 nan 8.270 nan 0.000 0.466 12 P HA 0.072 nan 4.420 nan 0.000 0.265 12 P C -0.233 176.945 177.300 -0.203 0.000 1.187 12 P CA 0.109 63.073 63.100 -0.227 0.000 0.766 12 P CB 0.606 32.108 31.700 -0.329 0.000 0.820 13 I N -0.706 119.725 120.570 -0.233 0.000 2.828 13 I HA 0.533 4.703 4.170 -0.000 0.000 0.302 13 I C -0.681 175.340 176.117 -0.160 0.000 1.101 13 I CA -1.545 59.664 61.300 -0.152 0.000 1.031 13 I CB 2.250 40.190 38.000 -0.100 0.000 1.231 13 I HN -0.048 nan 8.210 nan 0.000 0.427 14 V N 3.782 123.633 119.914 -0.106 0.000 2.686 14 V HA 0.817 4.937 4.120 -0.000 0.000 0.295 14 V C 0.612 176.670 176.094 -0.059 0.000 1.057 14 V CA 0.322 62.572 62.300 -0.082 0.000 1.012 14 V CB 1.018 32.808 31.823 -0.055 0.000 1.006 14 V HN 1.050 nan 8.190 nan 0.000 0.477 15 A N 4.244 127.036 122.820 -0.046 0.000 2.533 15 A HA 0.844 5.164 4.320 -0.000 0.000 0.293 15 A C -1.035 176.538 177.584 -0.018 0.000 1.228 15 A CA -0.772 51.247 52.037 -0.029 0.000 0.689 15 A CB 1.612 20.595 19.000 -0.028 0.000 1.303 15 A HN 0.653 nan 8.150 nan 0.000 0.444 16 N N -0.555 118.139 118.700 -0.010 0.000 2.381 16 N HA 0.673 5.413 4.740 -0.000 0.000 0.294 16 N C -1.276 174.234 175.510 0.000 0.000 1.216 16 N CA -0.349 52.698 53.050 -0.004 0.000 0.803 16 N CB 1.989 40.474 38.487 -0.004 0.000 1.372 16 N HN 0.451 nan 8.380 nan 0.000 0.500 17 S N 0.927 116.629 115.700 0.004 0.000 2.622 17 S HA 0.475 4.945 4.470 -0.000 0.000 0.283 17 S C -0.799 173.804 174.600 0.005 0.000 1.197 17 S CA -0.545 57.659 58.200 0.006 0.000 1.146 17 S CB -0.405 62.801 63.200 0.010 0.000 1.007 17 S HN 0.343 nan 8.310 nan 0.000 0.478 18 I N 4.719 125.292 120.570 0.004 0.000 2.416 18 I HA 0.314 4.484 4.170 -0.000 0.000 0.288 18 I C -0.017 176.102 176.117 0.004 0.000 1.051 18 I CA 0.309 61.611 61.300 0.003 0.000 1.375 18 I CB 1.150 39.151 38.000 0.002 0.000 1.407 18 I HN 0.491 nan 8.210 nan 0.000 0.516 19 Q N 7.563 127.366 119.800 0.003 0.000 2.348 19 Q HA 0.513 4.853 4.340 -0.000 0.000 0.265 19 Q C -0.685 175.317 176.000 0.003 0.000 0.998 19 Q CA -0.428 55.377 55.803 0.004 0.000 0.831 19 Q CB 1.802 30.542 28.738 0.004 0.000 1.251 19 Q HN 0.545 nan 8.270 nan 0.000 0.456 20 R N 1.224 121.725 120.500 0.003 0.000 2.892 20 R HA 0.719 5.059 4.340 -0.000 0.000 0.265 20 R C -0.149 176.152 176.300 0.002 0.000 1.025 20 R CA -0.832 55.269 56.100 0.002 0.000 0.982 20 R CB 2.169 32.470 30.300 0.002 0.000 1.185 20 R HN 0.356 nan 8.270 nan 0.000 0.484 21 R N -0.045 120.456 120.500 0.002 0.000 2.740 21 R HA 0.660 5.000 4.340 -0.000 0.000 0.273 21 R C -0.968 175.333 176.300 0.001 0.000 0.998 21 R CA -0.891 55.210 56.100 0.002 0.000 0.900 21 R CB 2.468 32.769 30.300 0.002 0.000 1.223 21 R HN 0.875 nan 8.270 nan 0.000 0.466 22 G N 1.791 110.592 108.800 0.001 0.000 2.674 22 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.686 22 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.686 22 G C -1.127 173.774 174.900 0.001 0.000 1.195 22 G CA -1.023 44.078 45.100 0.001 0.000 0.776 22 G HN 0.439 nan 8.290 nan 0.000 0.654 23 K N 0.890 121.290 120.400 0.001 0.000 2.451 23 K HA 0.489 4.809 4.320 -0.000 0.000 0.280 23 K C 1.303 177.903 176.600 0.001 0.000 1.020 23 K CA 0.436 56.723 56.287 0.001 0.000 1.008 23 K CB 0.761 33.261 32.500 0.001 0.000 0.917 23 K HN 1.140 nan 8.250 nan 0.000 0.478 24 A N 3.111 125.932 122.820 0.001 0.000 2.433 24 A HA -0.062 4.258 4.320 -0.000 0.000 0.250 24 A C 1.051 178.635 177.584 0.000 0.000 1.113 24 A CA 0.409 52.446 52.037 0.001 0.000 0.794 24 A CB 0.231 19.231 19.000 0.001 0.000 1.067 24 A HN 0.914 nan 8.150 nan 0.000 0.510 25 K N -0.465 119.936 120.400 0.000 0.000 2.314 25 K HA -0.070 4.250 4.320 -0.000 0.000 0.198 25 K C 2.156 178.756 176.600 0.000 0.000 1.045 25 K CA 0.908 57.195 56.287 0.000 0.000 0.988 25 K CB -0.079 32.421 32.500 0.000 0.000 0.783 25 K HN 0.763 nan 8.250 nan 0.000 0.484 26 R N 0.706 121.206 120.500 0.000 0.000 2.080 26 R HA -0.123 4.217 4.340 -0.000 0.000 0.236 26 R C 0.595 176.896 176.300 0.000 0.000 1.137 26 R CA 1.274 57.374 56.100 0.000 0.000 0.943 26 R CB -0.462 29.838 30.300 0.000 0.000 0.846 26 R HN 0.125 nan 8.270 nan 0.000 0.431 27 E N -0.134 120.066 120.200 0.000 0.000 3.837 27 E HA 0.301 4.651 4.350 -0.000 0.000 0.280 27 E C 1.397 177.997 176.600 0.000 0.000 1.282 27 E CA -0.462 55.938 56.400 0.000 0.000 1.431 27 E CB -0.214 29.486 29.700 0.000 0.000 1.509 27 E HN 0.182 nan 8.360 nan 0.000 0.728 28 G N -0.092 108.708 108.800 0.000 0.000 3.645 28 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.296 28 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.296 28 G C 0.743 175.643 174.900 0.000 0.000 1.048 28 G CA 1.603 46.703 45.100 0.000 0.000 0.970 28 G HN 0.944 nan 8.290 nan 0.000 1.298 29 G N -3.411 105.390 108.800 0.000 0.000 2.334 29 G HA2 0.395 4.355 3.960 -0.000 0.000 0.249 29 G HA3 0.395 4.355 3.960 -0.000 0.000 0.249 29 G C 0.970 175.870 174.900 0.000 0.000 1.327 29 G CA 2.140 47.240 45.100 0.000 0.000 0.979 29 G HN 2.047 nan 8.290 nan 0.000 0.471 30 V N -1.976 117.938 119.914 0.000 0.000 2.167 30 V HA 0.066 4.186 4.120 -0.000 0.000 0.105 30 V C 2.352 178.446 176.094 0.000 0.000 0.454 30 V CA 1.980 64.280 62.300 0.000 0.000 1.344 30 V CB -2.223 29.600 31.823 0.000 0.000 1.586 30 V HN 2.978 nan 8.190 nan 0.000 0.935 31 G N -0.123 108.677 108.800 0.000 0.000 2.586 31 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.308 31 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.308 31 G C -0.180 174.721 174.900 0.001 0.000 1.317 31 G CA 0.923 46.023 45.100 0.000 0.000 0.922 31 G HN 1.016 nan 8.290 nan 0.000 0.551 32 K N -0.188 120.212 120.400 0.001 0.000 2.288 32 K HA 0.691 5.011 4.320 -0.000 0.000 0.234 32 K C -0.351 176.250 176.600 0.001 0.000 1.037 32 K CA -0.718 55.570 56.287 0.001 0.000 0.914 32 K CB 1.425 33.925 32.500 0.001 0.000 1.197 32 K HN 0.535 nan 8.250 nan 0.000 0.471 33 K N 0.436 120.836 120.400 0.001 0.000 2.550 33 K HA 0.226 4.546 4.320 -0.000 0.000 0.252 33 K C -1.407 175.194 176.600 0.001 0.000 0.943 33 K CA -0.568 55.720 56.287 0.001 0.000 0.806 33 K CB 2.197 34.698 32.500 0.001 0.000 1.289 33 K HN 0.370 nan 8.250 nan 0.000 0.435 34 T N 1.098 115.652 114.554 0.001 0.000 2.851 34 T HA 0.073 4.423 4.350 -0.000 0.000 0.298 34 T C 0.725 175.425 174.700 0.001 0.000 0.977 34 T CA 0.368 62.468 62.100 0.001 0.000 1.126 34 T CB 0.925 69.794 68.868 0.001 0.000 0.916 34 T HN 0.572 nan 8.240 nan 0.000 0.529 35 T N 1.889 116.444 114.554 0.002 0.000 3.040 35 T HA 0.424 4.774 4.350 -0.000 0.000 0.266 35 T C 0.707 175.409 174.700 0.002 0.000 1.005 35 T CA 0.229 62.330 62.100 0.002 0.000 0.906 35 T CB 0.081 68.951 68.868 0.002 0.000 1.082 35 T HN 0.788 nan 8.240 nan 0.000 0.531 36 G N 1.496 110.298 108.800 0.003 0.000 4.193 36 G HA2 0.231 4.191 3.960 -0.000 0.000 0.238 36 G HA3 0.231 4.191 3.960 -0.000 0.000 0.238 36 G C -0.411 174.492 174.900 0.003 0.000 3.770 36 G CA -0.730 44.372 45.100 0.003 0.000 0.587 36 G HN 0.417 nan 8.290 nan 0.000 0.219 37 I N 2.744 123.316 120.570 0.003 0.000 2.742 37 I HA 0.232 4.402 4.170 -0.000 0.000 0.287 37 I C 0.791 176.910 176.117 0.003 0.000 1.186 37 I CA 0.782 62.083 61.300 0.002 0.000 1.417 37 I CB 0.742 38.742 38.000 0.001 0.000 1.377 37 I HN 0.413 nan 8.210 nan 0.000 0.556 38 S N 5.377 121.080 115.700 0.004 0.000 2.541 38 S HA 0.592 5.061 4.470 -0.000 0.000 0.280 38 S C -0.582 174.020 174.600 0.005 0.000 1.112 38 S CA -1.243 56.960 58.200 0.005 0.000 0.925 38 S CB 2.114 65.318 63.200 0.008 0.000 1.067 38 S HN 0.380 nan 8.310 nan 0.000 0.479 39 K N 1.052 121.454 120.400 0.004 0.000 2.230 39 K HA 0.553 4.873 4.320 -0.000 0.000 0.253 39 K C 0.459 177.063 176.600 0.006 0.000 1.008 39 K CA 0.002 56.290 56.287 0.001 0.000 0.910 39 K CB 0.335 32.835 32.500 -0.000 0.000 0.994 39 K HN 0.917 nan 8.250 nan 0.000 0.495 40 R N -0.774 119.726 120.500 -0.000 0.000 2.789 40 R HA 0.443 4.783 4.340 -0.000 0.000 0.279 40 R C -1.351 174.934 176.300 -0.025 0.000 1.010 40 R CA -1.074 55.031 56.100 0.009 0.000 0.855 40 R CB 0.805 31.117 30.300 0.021 0.000 1.312 40 R HN 0.467 nan 8.270 nan 0.000 0.479 41 R N 0.471 120.955 120.500 -0.027 0.000 2.686 41 R HA 0.346 4.686 4.340 -0.000 0.000 0.283 41 R C -1.101 175.081 176.300 -0.197 0.000 0.978 41 R CA -1.018 54.968 56.100 -0.191 0.000 0.897 41 R CB 2.626 32.706 30.300 -0.367 0.000 1.192 41 R HN 0.522 nan 8.270 nan 0.000 0.457 42 Q N 2.630 122.276 119.800 -0.257 0.000 2.325 42 Q HA 0.316 4.656 4.340 -0.000 0.000 0.262 42 Q C -1.235 174.616 176.000 -0.249 0.000 0.968 42 Q CA -0.523 55.208 55.803 -0.120 0.000 0.877 42 Q CB 1.815 30.518 28.738 -0.059 0.000 1.253 42 Q HN 0.453 nan 8.270 nan 0.000 0.448 43 Y N 2.529 122.831 120.300 0.003 0.000 2.341 43 Y HA 0.310 4.860 4.550 -0.000 0.000 0.337 43 Y C -1.694 174.209 175.900 0.005 0.000 1.014 43 Y CA -2.515 55.587 58.100 0.004 0.000 1.111 43 Y CB 0.539 39.001 38.460 0.004 0.000 1.194 43 Y HN 0.483 nan 8.280 nan 0.000 0.462 44 P HA -0.054 nan 4.420 nan 0.000 0.267 44 P C -0.827 176.530 177.300 0.095 0.000 1.200 44 P CA -0.189 62.960 63.100 0.082 0.000 0.772 44 P CB 0.770 32.499 31.700 0.049 0.000 0.855 45 N N 2.938 121.680 118.700 0.070 0.000 2.415 45 N HA 0.264 5.004 4.740 -0.000 0.000 0.246 45 N C -0.577 174.964 175.510 0.052 0.000 1.078 45 N CA -0.593 52.492 53.050 0.058 0.000 0.942 45 N CB 0.069 38.584 38.487 0.046 0.000 1.140 45 N HN 0.230 nan 8.380 nan 0.000 0.501 46 L N 0.448 121.701 121.223 0.050 0.000 2.422 46 L HA 0.592 4.931 4.340 -0.000 0.000 0.264 46 L C -0.974 175.922 176.870 0.043 0.000 0.984 46 L CA -0.978 53.892 54.840 0.050 0.000 0.819 46 L CB 1.390 43.482 42.059 0.054 0.000 1.330 46 L HN 0.468 nan 8.230 nan 0.000 0.410 47 Q N 1.201 121.029 119.800 0.047 0.000 2.333 47 Q HA 0.529 4.869 4.340 -0.000 0.000 0.266 47 Q C -0.849 175.187 176.000 0.060 0.000 1.053 47 Q CA -0.723 55.106 55.803 0.044 0.000 0.890 47 Q CB 2.303 31.064 28.738 0.038 0.000 1.337 47 Q HN 0.512 nan 8.270 nan 0.000 0.474 48 K N 1.012 121.445 120.400 0.055 0.000 2.268 48 K HA 0.371 4.691 4.320 -0.000 0.000 0.276 48 K C -0.670 175.982 176.600 0.087 0.000 1.080 48 K CA -0.319 56.008 56.287 0.066 0.000 0.910 48 K CB 0.848 33.371 32.500 0.039 0.000 1.163 48 K HN 0.234 nan 8.250 nan 0.000 0.465 49 V N 4.173 124.169 119.914 0.138 0.000 2.498 49 V HA 0.251 4.371 4.120 -0.000 0.000 0.279 49 V C 0.328 176.531 176.094 0.182 0.000 1.048 49 V CA -0.560 61.853 62.300 0.188 0.000 0.967 49 V CB 0.761 32.743 31.823 0.266 0.000 0.988 49 V HN 0.654 nan 8.190 nan 0.000 0.473 50 R N 3.295 123.887 120.500 0.154 0.000 2.393 50 R HA 0.762 5.102 4.340 -0.000 0.000 0.315 50 R C -1.176 175.180 176.300 0.093 0.000 0.952 50 R CA -0.504 55.649 56.100 0.088 0.000 0.842 50 R CB 2.178 32.506 30.300 0.047 0.000 1.163 50 R HN 0.523 nan 8.270 nan 0.000 0.450 51 V N 3.352 123.301 119.914 0.058 0.000 2.876 51 V HA 0.370 4.490 4.120 -0.000 0.000 0.312 51 V C 0.590 176.668 176.094 -0.027 0.000 1.085 51 V CA -0.796 61.495 62.300 -0.016 0.000 0.945 51 V CB 2.042 33.842 31.823 -0.037 0.000 1.017 51 V HN 0.737 nan 8.190 nan 0.000 0.428 52 R N 2.292 122.756 120.500 -0.060 0.000 2.277 52 R HA 0.126 4.466 4.340 -0.000 0.000 0.199 52 R C 0.244 176.530 176.300 -0.024 0.000 1.020 52 R CA 1.646 57.721 56.100 -0.041 0.000 0.911 52 R CB -0.693 29.577 30.300 -0.051 0.000 0.725 52 R HN 0.914 nan 8.270 nan 0.000 0.483 53 V N -1.211 118.688 119.914 -0.024 0.000 3.547 53 V HA -0.236 3.884 4.120 -0.000 0.000 0.507 53 V C 1.192 177.284 176.094 -0.003 0.000 0.682 53 V CA 0.786 63.085 62.300 -0.003 0.000 2.059 53 V CB -1.217 30.626 31.823 0.033 0.000 2.485 53 V HN 0.996 nan 8.190 nan 0.000 0.509 54 A N 2.636 125.457 122.820 0.002 0.000 5.197 54 A HA -0.263 4.057 4.320 -0.000 0.000 0.365 54 A C 2.056 179.636 177.584 -0.005 0.000 1.556 54 A CA 3.847 55.884 52.037 0.000 0.000 0.700 54 A CB -1.592 17.411 19.000 0.004 0.000 1.540 54 A HN 2.983 nan 8.150 nan 0.000 0.422 55 G N -3.324 105.472 108.800 -0.007 0.000 2.535 55 G HA2 0.402 4.362 3.960 -0.000 0.000 0.191 55 G HA3 0.402 4.362 3.960 -0.000 0.000 0.191 55 G C 0.577 175.469 174.900 -0.013 0.000 1.242 55 G CA 0.892 45.986 45.100 -0.009 0.000 0.797 55 G HN 0.680 nan 8.290 nan 0.000 0.863 56 Q N 0.589 120.380 119.800 -0.015 0.000 2.308 56 Q HA 0.376 4.716 4.340 -0.000 0.000 0.207 56 Q C -0.418 175.566 176.000 -0.027 0.000 1.035 56 Q CA -0.181 55.609 55.803 -0.021 0.000 1.008 56 Q CB 1.069 29.793 28.738 -0.025 0.000 1.168 56 Q HN 0.435 nan 8.270 nan 0.000 0.565 57 E N 0.158 120.336 120.200 -0.037 0.000 2.254 57 E HA 0.615 4.965 4.350 -0.000 0.000 0.261 57 E C -1.101 175.454 176.600 -0.076 0.000 1.051 57 E CA -0.595 55.778 56.400 -0.045 0.000 0.902 57 E CB 1.190 30.865 29.700 -0.041 0.000 1.168 57 E HN 0.487 nan 8.360 nan 0.000 0.423 58 I N 1.760 122.266 120.570 -0.106 0.000 2.702 58 I HA 0.125 4.295 4.170 -0.000 0.000 0.287 58 I C -0.990 174.932 176.117 -0.324 0.000 1.342 58 I CA -0.202 60.963 61.300 -0.225 0.000 1.063 58 I CB 1.854 39.735 38.000 -0.198 0.000 1.331 58 I HN 0.646 nan 8.210 nan 0.000 0.427 59 T N 3.311 117.624 114.554 -0.401 0.000 2.929 59 T HA 0.700 5.050 4.350 -0.000 0.000 0.284 59 T C -0.920 173.439 174.700 -0.568 0.000 1.014 59 T CA -0.339 61.572 62.100 -0.315 0.000 1.051 59 T CB 1.400 70.184 68.868 -0.139 0.000 1.028 59 T HN 0.259 nan 8.240 nan 0.000 0.485 60 F N 0.757 120.733 119.950 0.043 0.000 2.612 60 F HA 0.472 4.999 4.527 0.000 0.000 0.332 60 F C 0.932 176.756 175.800 0.039 0.000 1.167 60 F CA -1.067 56.959 58.000 0.043 0.000 0.970 60 F CB 1.987 41.024 39.000 0.061 0.000 1.234 60 F HN 0.532 nan 8.300 nan 0.000 0.453 61 R N 2.394 123.016 120.500 0.205 0.000 4.980 61 R HA 0.178 4.518 4.340 -0.000 0.000 0.190 61 R C -0.041 176.331 176.300 0.120 0.000 2.095 61 R CA -0.162 56.014 56.100 0.126 0.000 1.717 61 R CB -0.084 30.265 30.300 0.081 0.000 1.337 61 R HN 0.468 nan 8.270 nan 0.000 0.820 62 V N 0.395 120.396 119.914 0.146 0.000 2.953 62 V HA 0.473 4.593 4.120 -0.000 0.000 0.304 62 V C 0.700 176.839 176.094 0.074 0.000 1.073 62 V CA -0.201 62.155 62.300 0.093 0.000 1.064 62 V CB 1.329 33.214 31.823 0.105 0.000 1.047 62 V HN 0.539 nan 8.190 nan 0.000 0.478 63 A N 4.447 127.301 122.820 0.056 0.000 2.495 63 A HA 0.726 5.046 4.320 -0.000 0.000 0.260 63 A C 1.488 179.123 177.584 0.086 0.000 1.608 63 A CA 0.542 52.619 52.037 0.066 0.000 0.834 63 A CB -0.498 18.538 19.000 0.060 0.000 1.526 63 A HN 1.669 nan 8.150 nan 0.000 0.578 64 A N -1.655 121.213 122.820 0.081 0.000 1.920 64 A HA 0.187 4.507 4.320 -0.000 0.000 0.209 64 A C 2.003 179.615 177.584 0.046 0.000 1.229 64 A CA 1.328 53.394 52.037 0.049 0.000 0.671 64 A CB -0.995 18.025 19.000 0.033 0.000 0.886 64 A HN 1.291 nan 8.150 nan 0.000 0.461 65 S N -0.490 115.262 115.700 0.087 0.000 2.584 65 S HA -0.106 4.364 4.470 -0.000 0.000 0.240 65 S C 0.812 175.371 174.600 -0.068 0.000 0.975 65 S CA 1.503 59.730 58.200 0.045 0.000 0.949 65 S CB -0.526 62.741 63.200 0.112 0.000 0.761 65 S HN 0.688 nan 8.310 nan 0.000 0.536 66 H N -0.962 118.091 119.070 -0.028 0.000 3.398 66 H HA 0.463 5.019 4.556 -0.000 0.000 0.260 66 H C 1.288 176.585 175.328 -0.053 0.000 1.189 66 H CA -0.535 55.491 56.048 -0.037 0.000 1.145 66 H CB -0.002 29.744 29.762 -0.028 0.000 1.599 66 H HN 0.236 nan 8.280 nan 0.000 0.615 67 I N 1.988 122.567 120.570 0.015 0.000 2.229 67 I HA -0.233 3.937 4.170 -0.000 0.000 0.250 67 I C -0.468 175.562 176.117 -0.145 0.000 1.096 67 I CA 1.405 62.674 61.300 -0.052 0.000 1.358 67 I CB -0.891 37.056 38.000 -0.088 0.000 1.047 67 I HN 0.282 nan 8.210 nan 0.000 0.422 68 P HA -0.144 nan 4.420 nan 0.000 0.216 68 P C 1.398 178.659 177.300 -0.064 0.000 1.156 68 P CA 1.266 64.269 63.100 -0.161 0.000 0.855 68 P CB -0.062 31.556 31.700 -0.137 0.000 0.786 69 K N 0.028 120.392 120.400 -0.059 0.000 2.588 69 K HA -0.071 4.249 4.320 -0.000 0.000 0.196 69 K C 1.696 178.284 176.600 -0.020 0.000 1.044 69 K CA 0.628 56.899 56.287 -0.027 0.000 0.934 69 K CB -1.007 31.496 32.500 0.004 0.000 0.773 69 K HN -0.002 nan 8.250 nan 0.000 0.489 70 V N -0.922 118.994 119.914 0.004 0.000 2.403 70 V HA -0.141 3.979 4.120 -0.000 0.000 0.239 70 V C 1.446 177.626 176.094 0.144 0.000 1.041 70 V CA 1.006 63.297 62.300 -0.015 0.000 1.051 70 V CB -0.530 31.325 31.823 0.052 0.000 0.704 70 V HN 0.150 nan 8.190 nan 0.000 0.472 71 Y N 0.911 121.184 120.300 -0.044 0.000 2.114 71 Y HA -0.215 4.335 4.550 -0.000 0.000 0.282 71 Y C 2.681 178.566 175.900 -0.024 0.000 1.165 71 Y CA 1.450 59.541 58.100 -0.015 0.000 1.148 71 Y CB -0.680 37.778 38.460 -0.003 0.000 0.972 71 Y HN 0.300 nan 8.280 nan 0.000 0.504 72 E N 0.443 120.732 120.200 0.148 0.000 2.267 72 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 72 E C 1.888 178.503 176.600 0.024 0.000 0.998 72 E CA 0.723 57.159 56.400 0.061 0.000 0.830 72 E CB -0.381 29.335 29.700 0.028 0.000 0.751 72 E HN 0.492 nan 8.360 nan 0.000 0.491 73 L N 0.242 121.469 121.223 0.006 0.000 2.591 73 L HA -0.007 4.333 4.340 -0.000 0.000 0.228 73 L C 1.631 178.491 176.870 -0.016 0.000 1.133 73 L CA 0.039 54.862 54.840 -0.028 0.000 0.880 73 L CB 0.431 42.434 42.059 -0.094 0.000 1.033 73 L HN -0.059 nan 8.230 nan 0.000 0.450 74 V N -1.602 118.309 119.914 -0.004 0.000 3.506 74 V HA -0.013 4.107 4.120 -0.000 0.000 0.263 74 V C 2.054 178.144 176.094 -0.007 0.000 1.203 74 V CA 0.533 62.826 62.300 -0.012 0.000 1.133 74 V CB 0.264 32.053 31.823 -0.055 0.000 0.802 74 V HN 0.301 nan 8.190 nan 0.000 0.459 75 E N 0.893 121.095 120.200 0.002 0.000 2.051 75 E HA -0.066 4.284 4.350 -0.000 0.000 0.189 75 E C 2.401 179.002 176.600 0.003 0.000 0.979 75 E CA 1.049 57.452 56.400 0.004 0.000 0.803 75 E CB -0.134 29.573 29.700 0.012 0.000 0.761 75 E HN 0.400 nan 8.360 nan 0.000 0.451 76 R N -0.148 120.353 120.500 0.003 0.000 2.083 76 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 76 R C 2.304 178.606 176.300 0.005 0.000 1.137 76 R CA 1.275 57.377 56.100 0.003 0.000 0.951 76 R CB -0.469 29.832 30.300 0.000 0.000 0.851 76 R HN 0.186 nan 8.270 nan 0.000 0.434 77 A N 1.511 124.334 122.820 0.007 0.000 1.958 77 A HA -0.271 4.049 4.320 -0.000 0.000 0.221 77 A C 1.890 179.479 177.584 0.008 0.000 1.178 77 A CA 1.708 53.752 52.037 0.012 0.000 0.642 77 A CB -0.420 18.590 19.000 0.018 0.000 0.816 77 A HN 0.270 nan 8.150 nan 0.000 0.453 78 K N -0.913 119.489 120.400 0.004 0.000 2.000 78 K HA -0.161 4.159 4.320 -0.000 0.000 0.218 78 K C 1.376 177.978 176.600 0.003 0.000 1.053 78 K CA 1.191 57.479 56.287 0.002 0.000 0.946 78 K CB -0.749 31.751 32.500 -0.000 0.000 0.723 78 K HN 0.457 nan 8.250 nan 0.000 0.446 79 G N 2.032 110.834 108.800 0.003 0.000 2.924 79 G HA2 0.258 4.218 3.960 -0.000 0.000 0.273 79 G HA3 0.258 4.218 3.960 -0.000 0.000 0.273 79 G C -0.495 174.408 174.900 0.005 0.000 0.734 79 G CA 0.065 45.167 45.100 0.003 0.000 2.065 79 G HN 0.128 nan 8.290 nan 0.000 0.580 80 L N -0.279 120.947 121.223 0.005 0.000 2.940 80 L HA 0.465 4.805 4.340 -0.000 0.000 0.270 80 L C -1.372 175.502 176.870 0.006 0.000 1.030 80 L CA -1.167 53.677 54.840 0.007 0.000 0.928 80 L CB 2.114 44.179 42.059 0.009 0.000 1.506 80 L HN -0.030 nan 8.230 nan 0.000 0.405 81 K N 2.761 123.166 120.400 0.007 0.000 2.240 81 K HA 0.731 5.051 4.320 -0.000 0.000 0.271 81 K C -1.536 175.069 176.600 0.007 0.000 1.018 81 K CA -0.445 55.845 56.287 0.006 0.000 0.874 81 K CB 1.305 33.808 32.500 0.005 0.000 1.098 81 K HN 0.317 nan 8.250 nan 0.000 0.458 82 L N 2.560 123.787 121.223 0.006 0.000 2.526 82 L HA 0.429 4.769 4.340 -0.000 0.000 0.263 82 L C -0.569 176.303 176.870 0.004 0.000 0.943 82 L CA -0.535 54.309 54.840 0.007 0.000 0.859 82 L CB 1.988 44.054 42.059 0.011 0.000 1.313 82 L HN 0.618 nan 8.230 nan 0.000 0.406 83 E N 0.572 120.774 120.200 0.003 0.000 2.011 83 E HA 0.637 4.987 4.350 -0.000 0.000 0.233 83 E C -0.504 176.096 176.600 -0.000 0.000 1.581 83 E CA -0.775 55.625 56.400 0.001 0.000 0.998 83 E CB -0.410 29.290 29.700 0.000 0.000 1.568 83 E HN 0.926 nan 8.360 nan 0.000 0.554 84 G N 0.603 109.403 108.800 -0.001 0.000 2.675 84 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.196 84 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.196 84 G C 0.067 174.965 174.900 -0.003 0.000 0.679 84 G CA -0.003 45.096 45.100 -0.002 0.000 0.886 84 G HN 0.712 nan 8.290 nan 0.000 0.320 85 L N 0.756 121.976 121.223 -0.005 0.000 7.870 85 L HA -0.167 4.173 4.340 -0.000 0.000 0.413 85 L C 1.306 178.171 176.870 -0.008 0.000 1.765 85 L CA 0.981 55.816 54.840 -0.008 0.000 0.517 85 L CB -0.749 41.305 42.059 -0.008 0.000 1.412 85 L HN 0.509 nan 8.230 nan 0.000 0.250 86 S N 0.267 115.963 115.700 -0.007 0.000 2.481 86 S HA 0.158 4.628 4.470 -0.000 0.000 0.243 86 S C -0.901 173.693 174.600 -0.011 0.000 1.152 86 S CA -0.909 57.288 58.200 -0.005 0.000 1.168 86 S CB 0.225 63.425 63.200 0.001 0.000 0.835 86 S HN 0.446 nan 8.310 nan 0.000 0.474 87 P HA -0.261 nan 4.420 nan 0.000 0.209 87 P C 1.331 178.608 177.300 -0.038 0.000 1.167 87 P CA 1.408 64.488 63.100 -0.034 0.000 0.941 87 P CB 0.147 31.823 31.700 -0.039 0.000 0.787 88 K N 0.163 120.543 120.400 -0.034 0.000 2.362 88 K HA -0.128 4.192 4.320 -0.000 0.000 0.200 88 K C 1.669 178.264 176.600 -0.008 0.000 1.046 88 K CA 1.065 57.335 56.287 -0.029 0.000 0.952 88 K CB -0.118 32.368 32.500 -0.023 0.000 0.753 88 K HN 0.172 nan 8.250 nan 0.000 0.466 89 E N -0.050 120.148 120.200 -0.004 0.000 2.479 89 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 89 E C 1.193 177.803 176.600 0.016 0.000 1.049 89 E CA -0.045 56.359 56.400 0.007 0.000 0.870 89 E CB 0.383 30.085 29.700 0.003 0.000 0.944 89 E HN 0.215 nan 8.360 nan 0.000 0.492 90 I N 0.680 121.260 120.570 0.017 0.000 2.899 90 I HA -0.050 4.120 4.170 -0.000 0.000 0.257 90 I C 2.214 178.372 176.117 0.070 0.000 1.115 90 I CA 0.712 62.033 61.300 0.035 0.000 1.451 90 I CB -0.877 37.138 38.000 0.025 0.000 1.251 90 I HN -0.021 nan 8.210 nan 0.000 0.456 91 K N 1.498 121.934 120.400 0.060 0.000 2.034 91 K HA -0.303 4.017 4.320 -0.000 0.000 0.214 91 K C 2.180 178.864 176.600 0.140 0.000 1.051 91 K CA 2.265 58.629 56.287 0.128 0.000 0.931 91 K CB 0.031 32.520 32.500 -0.018 0.000 0.715 91 K HN -0.074 nan 8.250 nan 0.000 0.446 92 K N 1.250 121.694 120.400 0.073 0.000 1.991 92 K HA -0.152 4.168 4.320 -0.000 0.000 0.212 92 K C 1.549 178.185 176.600 0.060 0.000 1.049 92 K CA 1.947 58.270 56.287 0.060 0.000 0.932 92 K CB -0.205 32.316 32.500 0.034 0.000 0.717 92 K HN 0.138 nan 8.250 nan 0.000 0.441 93 E N 0.112 120.343 120.200 0.051 0.000 2.533 93 E HA -0.074 4.276 4.350 -0.000 0.000 0.201 93 E C 0.164 176.795 176.600 0.051 0.000 1.097 93 E CA 0.309 56.734 56.400 0.043 0.000 0.887 93 E CB -0.091 29.629 29.700 0.032 0.000 0.855 93 E HN 0.213 nan 8.360 nan 0.000 0.540 94 L N 0.587 121.856 121.223 0.076 0.000 3.001 94 L HA 0.138 4.478 4.340 -0.000 0.000 0.234 94 L C 1.038 177.935 176.870 0.045 0.000 1.321 94 L CA 0.034 54.918 54.840 0.073 0.000 1.138 94 L CB -0.262 41.876 42.059 0.132 0.000 1.503 94 L HN 0.051 nan 8.230 nan 0.000 0.487 95 L N -0.595 120.650 121.223 0.036 0.000 4.605 95 L HA -0.428 3.912 4.340 -0.000 0.000 0.441 95 L C 0.218 177.103 176.870 0.025 0.000 1.115 95 L CA 2.036 56.890 54.840 0.023 0.000 0.959 95 L CB -1.228 40.837 42.059 0.011 0.000 1.867 95 L HN 0.445 nan 8.230 nan 0.000 0.980 96 K N 0.000 120.427 120.400 0.045 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543