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 1dco_1_H DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFMTRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSMT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.301 175.328 -0.045 0.000 0.993 6 H CA 0.000 56.023 56.048 -0.041 0.000 1.023 6 H CB 0.000 29.743 29.762 -0.032 0.000 1.292 7 R N 2.790 123.268 120.500 -0.036 0.000 2.686 7 R HA 0.663 5.003 4.340 0.000 0.000 0.283 7 R C -1.117 175.165 176.300 -0.031 0.000 0.978 7 R CA -0.861 55.219 56.100 -0.034 0.000 0.897 7 R CB 1.350 31.636 30.300 -0.023 0.000 1.192 7 R HN 0.593 nan 8.270 nan 0.000 0.457 8 L N 3.710 124.914 121.223 -0.032 0.000 2.410 8 L HA 0.175 4.515 4.340 0.000 0.000 0.273 8 L C 0.733 177.592 176.870 -0.018 0.000 1.144 8 L CA -0.133 54.690 54.840 -0.027 0.000 0.863 8 L CB 1.157 43.199 42.059 -0.029 0.000 1.140 8 L HN 0.765 nan 8.230 nan 0.000 0.463 9 S N 2.345 118.035 115.700 -0.017 0.000 2.624 9 S HA 0.340 4.810 4.470 0.000 0.000 0.263 9 S C 1.168 175.763 174.600 -0.009 0.000 1.287 9 S CA -0.202 57.991 58.200 -0.011 0.000 0.990 9 S CB 1.493 64.686 63.200 -0.011 0.000 0.950 9 S HN 0.670 nan 8.310 nan 0.000 0.561 10 A N 0.471 123.288 122.820 -0.005 0.000 2.019 10 A HA -0.042 4.278 4.320 0.000 0.000 0.219 10 A C 2.134 179.716 177.584 -0.003 0.000 1.164 10 A CA 1.101 53.136 52.037 -0.003 0.000 0.644 10 A CB -0.713 18.287 19.000 -0.001 0.000 0.805 10 A HN 0.845 nan 8.150 nan 0.000 0.449 11 E N 0.238 120.434 120.200 -0.005 0.000 2.076 11 E HA -0.150 4.200 4.350 0.000 0.000 0.190 11 E C 1.829 178.424 176.600 -0.008 0.000 0.979 11 E CA 1.204 57.601 56.400 -0.006 0.000 0.807 11 E CB -0.442 29.255 29.700 -0.006 0.000 0.761 11 E HN 0.780 nan 8.360 nan 0.000 0.454 12 E N 1.087 121.281 120.200 -0.011 0.000 2.070 12 E HA -0.183 4.167 4.350 0.000 0.000 0.197 12 E C 2.209 178.800 176.600 -0.015 0.000 1.004 12 E CA 1.058 57.448 56.400 -0.016 0.000 0.805 12 E CB -0.118 29.569 29.700 -0.021 0.000 0.744 12 E HN 0.165 nan 8.360 nan 0.000 0.451 13 R N 1.021 121.514 120.500 -0.011 0.000 2.097 13 R HA -0.183 4.157 4.340 0.000 0.000 0.236 13 R C 1.930 178.228 176.300 -0.003 0.000 1.135 13 R CA 1.682 57.778 56.100 -0.007 0.000 0.934 13 R CB -0.723 29.577 30.300 -0.000 0.000 0.846 13 R HN 0.210 nan 8.270 nan 0.000 0.431 14 D N 1.069 121.469 120.400 -0.001 0.000 2.149 14 D HA -0.193 4.447 4.640 0.000 0.000 0.194 14 D C 2.078 178.378 176.300 -0.001 0.000 1.001 14 D CA 1.480 55.481 54.000 0.001 0.000 0.849 14 D CB -0.288 40.512 40.800 0.000 0.000 0.939 14 D HN 0.453 nan 8.370 nan 0.000 0.449 15 Q N -0.769 119.028 119.800 -0.005 0.000 2.172 15 Q HA 0.052 4.393 4.340 0.000 0.000 0.200 15 Q C 2.041 178.035 176.000 -0.009 0.000 0.964 15 Q CA 0.696 56.495 55.803 -0.007 0.000 0.855 15 Q CB 0.286 29.018 28.738 -0.010 0.000 0.918 15 Q HN 0.325 nan 8.270 nan 0.000 0.444 16 L N -1.105 120.109 121.223 -0.014 0.000 2.586 16 L HA 0.075 4.415 4.340 0.000 0.000 0.204 16 L C 1.989 178.847 176.870 -0.020 0.000 1.053 16 L CA -0.003 54.824 54.840 -0.022 0.000 0.856 16 L CB -0.097 41.940 42.059 -0.037 0.000 1.192 16 L HN 0.060 nan 8.230 nan 0.000 0.484 17 L N 0.834 122.049 121.223 -0.013 0.000 2.046 17 L HA -0.108 4.232 4.340 0.000 0.000 0.208 17 L C -0.380 176.505 176.870 0.026 0.000 1.077 17 L CA 1.507 56.348 54.840 0.002 0.000 0.747 17 L CB -1.073 40.994 42.059 0.012 0.000 0.896 17 L HN 0.215 nan 8.230 nan 0.000 0.432 18 P HA -0.168 nan 4.420 nan 0.000 0.215 18 P C 0.810 178.134 177.300 0.040 0.000 1.153 18 P CA 1.524 64.643 63.100 0.032 0.000 0.853 18 P CB -0.370 31.343 31.700 0.022 0.000 0.788 19 N N -0.213 118.504 118.700 0.029 0.000 2.272 19 N HA -0.106 4.634 4.740 0.000 0.000 0.185 19 N C 1.798 177.345 175.510 0.062 0.000 1.014 19 N CA 0.844 53.916 53.050 0.036 0.000 0.870 19 N CB -0.500 38.000 38.487 0.022 0.000 0.975 19 N HN 0.232 nan 8.380 nan 0.000 0.433 20 L N 0.878 122.136 121.223 0.058 0.000 2.068 20 L HA -0.026 4.315 4.340 0.000 0.000 0.204 20 L C 2.697 179.708 176.870 0.235 0.000 1.076 20 L CA 0.688 55.593 54.840 0.109 0.000 0.753 20 L CB -0.306 41.730 42.059 -0.038 0.000 0.910 20 L HN 0.044 nan 8.230 nan 0.000 0.439 21 R N 0.096 120.701 120.500 0.175 0.000 2.117 21 R HA -0.207 4.133 4.340 0.000 0.000 0.243 21 R C 2.231 178.601 176.300 0.116 0.000 1.143 21 R CA 1.474 57.671 56.100 0.161 0.000 0.968 21 R CB -0.345 30.018 30.300 0.104 0.000 0.863 21 R HN 0.376 nan 8.270 nan 0.000 0.444 22 A N 0.192 123.068 122.820 0.094 0.000 2.125 22 A HA -0.092 4.228 4.320 0.000 0.000 0.219 22 A C 1.720 179.345 177.584 0.069 0.000 1.156 22 A CA 1.514 53.590 52.037 0.065 0.000 0.671 22 A CB -0.064 18.968 19.000 0.053 0.000 0.794 22 A HN 0.277 nan 8.150 nan 0.000 0.459 23 V N -5.009 114.975 119.914 0.118 0.000 3.214 23 V HA 0.628 4.748 4.120 0.000 0.000 0.330 23 V C 1.048 177.170 176.094 0.047 0.000 1.403 23 V CA 0.377 62.742 62.300 0.108 0.000 1.143 23 V CB -0.680 31.242 31.823 0.166 0.000 1.098 23 V HN 1.242 nan 8.190 nan 0.000 0.463 24 G N -0.863 107.943 108.800 0.010 0.000 2.184 24 G HA2 -0.234 3.726 3.960 0.000 0.000 0.206 24 G HA3 -0.234 3.726 3.960 0.000 0.000 0.206 24 G C -0.413 174.374 174.900 -0.189 0.000 0.995 24 G CA -0.269 44.742 45.100 -0.149 0.000 0.651 24 G HN 0.523 nan 8.290 nan 0.000 0.511 25 W N 2.582 123.875 121.300 -0.012 0.000 2.335 25 W HA 0.635 5.295 4.660 -0.000 0.000 0.306 25 W C 0.226 176.773 176.519 0.047 0.000 1.216 25 W CA -0.613 56.746 57.345 0.023 0.000 1.237 25 W CB 0.612 30.104 29.460 0.054 0.000 1.243 25 W HN 0.057 nan 8.180 nan 0.000 0.493 26 N N 2.967 121.812 118.700 0.242 0.000 2.370 26 N HA 0.279 5.019 4.740 0.000 0.000 0.303 26 N C -0.519 175.134 175.510 0.238 0.000 1.103 26 N CA -0.884 52.285 53.050 0.198 0.000 0.848 26 N CB 1.575 40.134 38.487 0.120 0.000 1.235 26 N HN 0.435 nan 8.380 nan 0.000 0.496 27 E N 0.344 120.638 120.200 0.157 0.000 2.349 27 E HA 0.238 4.588 4.350 0.000 0.000 0.265 27 E C -0.583 176.068 176.600 0.085 0.000 1.064 27 E CA -0.576 55.901 56.400 0.127 0.000 0.886 27 E CB 1.030 30.781 29.700 0.086 0.000 1.036 27 E HN 0.179 nan 8.360 nan 0.000 0.413 28 L N 2.097 123.361 121.223 0.068 0.000 2.309 28 L HA 0.150 4.490 4.340 0.000 0.000 0.282 28 L C -0.155 176.713 176.870 -0.003 0.000 1.036 28 L CA -0.059 54.788 54.840 0.012 0.000 0.806 28 L CB 1.343 43.422 42.059 0.033 0.000 1.220 28 L HN 0.453 nan 8.230 nan 0.000 0.429 29 E N 3.140 123.320 120.200 -0.033 0.000 2.415 29 E HA 0.254 4.604 4.350 0.000 0.000 0.260 29 E C 0.901 177.491 176.600 -0.017 0.000 1.016 29 E CA 0.980 57.364 56.400 -0.027 0.000 0.924 29 E CB 0.283 29.957 29.700 -0.042 0.000 0.961 29 E HN 0.883 nan 8.360 nan 0.000 0.459 30 G N 4.619 113.416 108.800 -0.006 0.000 3.444 30 G HA2 -0.384 3.576 3.960 0.000 0.000 0.222 30 G HA3 -0.384 3.576 3.960 0.000 0.000 0.222 30 G C 0.607 175.513 174.900 0.009 0.000 1.358 30 G CA 0.319 45.419 45.100 0.001 0.000 0.880 30 G HN 0.546 nan 8.290 nan 0.000 0.555 31 R N 1.558 122.065 120.500 0.012 0.000 2.594 31 R HA 0.386 4.726 4.340 0.000 0.000 0.272 31 R C -0.633 175.685 176.300 0.029 0.000 1.074 31 R CA 0.116 56.230 56.100 0.023 0.000 1.105 31 R CB 0.373 30.692 30.300 0.031 0.000 1.008 31 R HN 0.264 nan 8.270 nan 0.000 0.472 32 D N 2.209 122.625 120.400 0.026 0.000 2.517 32 D HA 0.333 4.973 4.640 0.000 0.000 0.220 32 D C -1.334 174.987 176.300 0.035 0.000 1.158 32 D CA 0.185 54.200 54.000 0.025 0.000 0.992 32 D CB 0.270 41.076 40.800 0.011 0.000 1.058 32 D HN 0.558 nan 8.370 nan 0.000 0.516 33 A N 2.252 125.112 122.820 0.067 0.000 2.588 33 A HA 0.795 5.115 4.320 0.000 0.000 0.290 33 A C -1.018 176.669 177.584 0.170 0.000 1.136 33 A CA -0.831 51.271 52.037 0.109 0.000 0.681 33 A CB 0.986 20.061 19.000 0.124 0.000 1.282 33 A HN 0.420 nan 8.150 nan 0.000 0.421 34 I N -2.762 117.970 120.570 0.269 0.000 2.969 34 I HA 0.955 5.125 4.170 0.000 0.000 0.307 34 I C -0.971 175.536 176.117 0.650 0.000 1.149 34 I CA -0.825 60.726 61.300 0.417 0.000 1.008 34 I CB 2.191 40.445 38.000 0.423 0.000 1.232 34 I HN 0.748 nan 8.210 nan 0.000 0.435 35 F N 2.883 123.071 119.950 0.397 0.000 2.662 35 F HA 0.758 5.285 4.527 0.000 0.000 0.312 35 F C -1.490 174.157 175.800 -0.255 0.000 1.113 35 F CA -0.514 57.593 58.000 0.178 0.000 0.951 35 F CB 2.037 41.085 39.000 0.080 0.000 1.344 35 F HN 0.794 nan 8.300 nan 0.000 0.462 36 K N 3.051 122.632 120.400 -1.364 0.000 2.589 36 K HA 0.320 4.640 4.320 0.000 0.000 0.265 36 K C -2.159 173.669 176.600 -1.286 0.000 0.935 36 K CA -0.678 54.775 56.287 -1.391 0.000 0.850 36 K CB 1.886 33.201 32.500 -1.975 0.000 1.372 36 K HN 0.775 nan 8.250 nan 0.000 0.420 37 Q N 3.041 122.303 119.800 -0.896 0.000 2.256 37 Q HA 0.456 4.796 4.340 0.000 0.000 0.257 37 Q C -1.067 174.577 176.000 -0.592 0.000 0.936 37 Q CA -0.655 54.933 55.803 -0.359 0.000 0.903 37 Q CB 1.262 30.027 28.738 0.046 0.000 1.263 37 Q HN 0.275 nan 8.270 nan 0.000 0.440 38 F N 1.062 120.971 119.950 -0.068 0.000 2.507 38 F HA 0.381 4.908 4.527 0.000 0.000 0.325 38 F C -0.296 175.433 175.800 -0.118 0.000 1.116 38 F CA -0.730 57.098 58.000 -0.288 0.000 0.930 38 F CB 1.614 40.393 39.000 -0.369 0.000 1.146 38 F HN 0.537 nan 8.300 nan 0.000 0.447 39 H N 2.904 121.699 119.070 -0.459 0.000 2.538 39 H HA 0.633 5.189 4.556 0.000 0.000 0.353 39 H C -1.059 173.874 175.328 -0.658 0.000 1.109 39 H CA -1.323 54.512 56.048 -0.354 0.000 1.192 39 H CB 1.378 31.038 29.762 -0.170 0.000 1.555 39 H HN 0.356 nan 8.280 nan 0.000 0.518 40 F N 0.107 120.053 119.950 -0.007 0.000 2.661 40 F HA 0.384 4.911 4.527 0.000 0.000 0.347 40 F C 1.659 177.429 175.800 -0.050 0.000 1.086 40 F CA -0.929 57.032 58.000 -0.065 0.000 1.016 40 F CB 1.174 40.084 39.000 -0.150 0.000 1.368 40 F HN 0.319 nan 8.300 nan 0.000 0.505 41 K N -0.498 119.998 120.400 0.160 0.000 2.097 41 K HA -0.040 4.280 4.320 0.000 0.000 0.205 41 K C -0.572 176.066 176.600 0.064 0.000 1.050 41 K CA 1.539 57.883 56.287 0.094 0.000 0.938 41 K CB -0.161 32.384 32.500 0.076 0.000 0.718 41 K HN 0.714 nan 8.250 nan 0.000 0.442 42 D N -2.942 117.435 120.400 -0.038 0.000 2.768 42 D HA -0.044 4.596 4.640 0.000 0.000 0.327 42 D C 0.259 176.287 176.300 -0.454 0.000 1.302 42 D CA -0.761 53.083 54.000 -0.261 0.000 0.897 42 D CB -0.238 40.539 40.800 -0.038 0.000 1.420 42 D HN -0.163 nan 8.370 nan 0.000 0.494 43 F N 0.835 120.266 119.950 -0.864 0.000 2.134 43 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 43 F C 1.892 177.548 175.800 -0.239 0.000 1.097 43 F CA 1.907 59.566 58.000 -0.568 0.000 1.264 43 F CB -0.314 38.420 39.000 -0.444 0.000 1.001 43 F HN 0.475 nan 8.300 nan 0.000 0.479 44 N N 0.519 119.061 118.700 -0.264 0.000 2.094 44 N HA -0.263 4.477 4.740 0.000 0.000 0.191 44 N C 2.171 177.501 175.510 -0.300 0.000 1.023 44 N CA 1.638 54.545 53.050 -0.238 0.000 0.857 44 N CB -0.212 38.219 38.487 -0.094 0.000 1.013 44 N HN 0.343 nan 8.380 nan 0.000 0.426 45 R N 0.017 120.338 120.500 -0.299 0.000 2.073 45 R HA 0.062 4.402 4.340 0.000 0.000 0.229 45 R C 2.296 178.223 176.300 -0.621 0.000 1.120 45 R CA 1.214 57.103 56.100 -0.351 0.000 0.967 45 R CB -0.201 29.968 30.300 -0.218 0.000 0.862 45 R HN 0.231 nan 8.270 nan 0.000 0.436 46 A N -0.115 122.304 122.820 -0.669 0.000 1.930 46 A HA -0.155 4.165 4.320 0.000 0.000 0.217 46 A C 1.883 179.164 177.584 -0.504 0.000 1.175 46 A CA 0.915 52.511 52.037 -0.735 0.000 0.627 46 A CB -0.546 18.230 19.000 -0.373 0.000 0.815 46 A HN 0.361 nan 8.150 nan 0.000 0.443 47 F N 1.081 120.551 119.950 -0.800 0.000 2.146 47 F HA 0.020 4.547 4.527 -0.000 0.000 0.298 47 F C 2.415 177.960 175.800 -0.425 0.000 1.096 47 F CA 1.194 58.770 58.000 -0.706 0.000 1.275 47 F CB -0.782 37.636 39.000 -0.970 0.000 1.008 47 F HN 0.229 nan 8.300 nan 0.000 0.480 48 G N -0.272 108.288 108.800 -0.401 0.000 2.476 48 G HA2 -0.381 3.579 3.960 0.000 0.000 0.218 48 G HA3 -0.381 3.579 3.960 0.000 0.000 0.218 48 G C 1.709 176.416 174.900 -0.322 0.000 1.164 48 G CA 1.051 45.956 45.100 -0.324 0.000 0.768 48 G HN 0.442 nan 8.290 nan 0.000 0.560 49 F N 1.008 120.636 119.950 -0.537 0.000 2.102 49 F HA -0.006 4.521 4.527 0.000 0.000 0.298 49 F C 2.761 178.355 175.800 -0.344 0.000 1.105 49 F CA 1.894 59.615 58.000 -0.465 0.000 1.239 49 F CB -0.251 38.290 39.000 -0.765 0.000 0.991 49 F HN 0.106 nan 8.300 nan 0.000 0.474 50 M N -0.027 119.211 119.600 -0.603 0.000 2.106 50 M HA -0.254 4.226 4.480 0.000 0.000 0.259 50 M C 2.010 178.031 176.300 -0.465 0.000 1.068 50 M CA 2.448 57.334 55.300 -0.690 0.000 1.100 50 M CB -0.688 31.346 32.600 -0.944 0.000 1.351 50 M HN 0.158 nan 8.290 nan 0.000 0.404 51 T N -0.269 113.910 114.554 -0.625 0.000 2.788 51 T HA -0.120 4.230 4.350 0.000 0.000 0.268 51 T C 1.771 176.342 174.700 -0.214 0.000 1.044 51 T CA 1.153 63.001 62.100 -0.421 0.000 1.139 51 T CB -0.229 68.374 68.868 -0.441 0.000 0.867 51 T HN 0.401 nan 8.240 nan 0.000 0.454 52 R N 0.362 120.742 120.500 -0.199 0.000 2.090 52 R HA 0.017 4.357 4.340 0.000 0.000 0.228 52 R C 2.480 178.808 176.300 0.046 0.000 1.110 52 R CA 0.804 56.878 56.100 -0.044 0.000 0.973 52 R CB -0.519 29.780 30.300 -0.002 0.000 0.869 52 R HN 0.267 nan 8.270 nan 0.000 0.440 53 V N 1.111 120.986 119.914 -0.064 0.000 2.427 53 V HA -0.206 3.914 4.120 0.000 0.000 0.248 53 V C 2.490 178.541 176.094 -0.072 0.000 1.051 53 V CA 1.833 64.129 62.300 -0.006 0.000 1.048 53 V CB -0.741 31.006 31.823 -0.126 0.000 0.666 53 V HN 0.351 nan 8.190 nan 0.000 0.456 54 A N 0.335 123.159 122.820 0.006 0.000 1.859 54 A HA -0.213 4.107 4.320 0.000 0.000 0.217 54 A C 2.240 179.775 177.584 -0.080 0.000 1.198 54 A CA 2.133 54.182 52.037 0.020 0.000 0.629 54 A CB -0.716 18.312 19.000 0.046 0.000 0.830 54 A HN 0.474 nan 8.150 nan 0.000 0.446 55 L N -1.095 120.070 121.223 -0.097 0.000 1.997 55 L HA -0.303 4.037 4.340 0.000 0.000 0.216 55 L C 2.990 179.736 176.870 -0.206 0.000 1.074 55 L CA 1.806 56.574 54.840 -0.120 0.000 0.763 55 L CB -0.670 41.331 42.059 -0.098 0.000 0.890 55 L HN 0.414 nan 8.230 nan 0.000 0.434 56 Q N -0.313 119.284 119.800 -0.338 0.000 2.096 56 Q HA -0.186 4.155 4.340 0.000 0.000 0.204 56 Q C 2.342 178.100 176.000 -0.403 0.000 0.982 56 Q CA 1.997 57.476 55.803 -0.541 0.000 0.850 56 Q CB -0.435 27.637 28.738 -1.109 0.000 0.901 56 Q HN 0.547 nan 8.270 nan 0.000 0.422 57 A N 0.689 123.292 122.820 -0.362 0.000 1.972 57 A HA -0.179 4.141 4.320 0.000 0.000 0.219 57 A C 2.000 179.309 177.584 -0.458 0.000 1.169 57 A CA 1.453 53.224 52.037 -0.443 0.000 0.635 57 A CB -0.242 18.467 19.000 -0.486 0.000 0.810 57 A HN 0.242 nan 8.150 nan 0.000 0.446 58 E N -0.323 119.725 120.200 -0.252 0.000 2.051 58 E HA -0.132 4.218 4.350 0.000 0.000 0.189 58 E C 2.019 178.546 176.600 -0.121 0.000 0.979 58 E CA 1.192 57.523 56.400 -0.116 0.000 0.803 58 E CB -0.297 29.387 29.700 -0.027 0.000 0.761 58 E HN 0.689 nan 8.360 nan 0.000 0.451 59 K N 0.880 121.191 120.400 -0.148 0.000 2.059 59 K HA -0.151 4.169 4.320 0.000 0.000 0.212 59 K C 2.157 178.677 176.600 -0.133 0.000 1.050 59 K CA 1.339 57.544 56.287 -0.136 0.000 0.927 59 K CB -0.172 32.220 32.500 -0.180 0.000 0.714 59 K HN 0.051 nan 8.250 nan 0.000 0.447 60 L N -0.391 120.724 121.223 -0.180 0.000 2.341 60 L HA -0.032 4.308 4.340 0.000 0.000 0.214 60 L C 0.510 177.312 176.870 -0.113 0.000 1.115 60 L CA 0.517 55.266 54.840 -0.152 0.000 0.820 60 L CB -0.140 41.813 42.059 -0.177 0.000 0.944 60 L HN 0.403 nan 8.230 nan 0.000 0.452 61 D N -0.263 120.045 120.400 -0.153 0.000 2.907 61 D HA -0.247 4.393 4.640 0.000 0.000 0.226 61 D C -0.235 176.053 176.300 -0.019 0.000 1.141 61 D CA 0.746 54.717 54.000 -0.050 0.000 0.779 61 D CB -1.148 39.667 40.800 0.025 0.000 1.095 61 D HN 0.390 nan 8.370 nan 0.000 0.430 62 H N -0.382 118.452 119.070 -0.395 0.000 2.689 62 H HA 0.556 5.112 4.556 0.000 0.000 0.346 62 H C -0.889 174.139 175.328 -0.501 0.000 1.037 62 H CA -0.457 55.432 56.048 -0.265 0.000 1.234 62 H CB 0.735 30.396 29.762 -0.169 0.000 1.572 62 H HN 0.123 nan 8.280 nan 0.000 0.524 63 H N 4.488 123.263 119.070 -0.492 0.000 2.524 63 H HA 0.371 4.927 4.556 0.000 0.000 0.353 63 H C -2.063 172.979 175.328 -0.477 0.000 1.136 63 H CA -1.814 53.986 56.048 -0.414 0.000 1.193 63 H CB 1.195 30.802 29.762 -0.258 0.000 1.558 63 H HN 0.521 nan 8.280 nan 0.000 0.515 64 P HA 0.137 nan 4.420 nan 0.000 0.274 64 P C -0.727 176.401 177.300 -0.286 0.000 1.256 64 P CA -0.576 62.253 63.100 -0.452 0.000 0.795 64 P CB 1.157 32.299 31.700 -0.929 0.000 1.038 65 E N 0.426 120.622 120.200 -0.006 0.000 2.113 65 E HA 0.373 4.723 4.350 0.000 0.000 0.273 65 E C -0.934 175.895 176.600 0.382 0.000 0.924 65 E CA -0.442 56.062 56.400 0.173 0.000 0.764 65 E CB 0.716 30.559 29.700 0.239 0.000 1.104 65 E HN 0.394 nan 8.360 nan 0.000 0.406 66 W N 3.465 124.929 121.300 0.274 0.000 3.107 66 W HA 0.623 5.283 4.660 0.000 0.000 0.331 66 W C -2.020 174.730 176.519 0.385 0.000 1.204 66 W CA -2.109 55.436 57.345 0.334 0.000 1.184 66 W CB -0.112 29.522 29.460 0.289 0.000 1.421 66 W HN 0.360 nan 8.180 nan 0.000 0.544 67 F N 3.690 123.903 119.950 0.440 0.000 2.540 67 F HA 0.560 5.087 4.527 0.000 0.000 0.317 67 F C -0.956 174.914 175.800 0.116 0.000 1.104 67 F CA -0.729 57.425 58.000 0.257 0.000 0.913 67 F CB 1.522 40.714 39.000 0.320 0.000 1.170 67 F HN 0.549 nan 8.300 nan 0.000 0.450 68 N N 5.296 123.611 118.700 -0.641 0.000 2.249 68 N HA 0.647 5.387 4.740 0.000 0.000 0.296 68 N C -2.345 172.701 175.510 -0.773 0.000 1.051 68 N CA -0.476 52.252 53.050 -0.536 0.000 0.815 68 N CB 2.538 40.891 38.487 -0.224 0.000 1.487 68 N HN 0.496 nan 8.380 nan 0.000 0.475 69 V N 3.916 123.542 119.914 -0.479 0.000 2.569 69 V HA 0.297 4.417 4.120 0.000 0.000 0.301 69 V C 0.395 176.501 176.094 0.021 0.000 1.044 69 V CA -0.656 61.505 62.300 -0.232 0.000 0.874 69 V CB 0.542 32.305 31.823 -0.100 0.000 1.002 69 V HN 0.936 nan 8.190 nan 0.000 0.424 70 Y N 4.874 125.117 120.300 -0.096 0.000 2.723 70 Y HA -0.468 4.082 4.550 0.000 0.000 0.477 70 Y C 1.887 177.911 175.900 0.206 0.000 1.069 70 Y CA 2.875 60.988 58.100 0.022 0.000 2.962 70 Y CB -0.606 37.836 38.460 -0.030 0.000 1.086 70 Y HN 0.894 nan 8.280 nan 0.000 0.605 71 N N 1.551 120.223 118.700 -0.046 0.000 2.280 71 N HA 0.097 4.837 4.740 0.000 0.000 0.192 71 N C -0.818 174.691 175.510 -0.001 0.000 1.109 71 N CA 0.439 53.426 53.050 -0.104 0.000 0.855 71 N CB 0.091 38.516 38.487 -0.104 0.000 0.974 71 N HN 0.547 nan 8.380 nan 0.000 0.482 72 K N 0.608 120.965 120.400 -0.071 0.000 2.182 72 K HA 0.530 4.850 4.320 0.000 0.000 0.262 72 K C -0.974 175.605 176.600 -0.035 0.000 0.957 72 K CA -0.782 55.426 56.287 -0.133 0.000 0.842 72 K CB 2.870 35.196 32.500 -0.291 0.000 1.099 72 K HN -0.192 nan 8.250 nan 0.000 0.438 73 V N 3.586 123.577 119.914 0.129 0.000 2.483 73 V HA 0.233 4.353 4.120 0.000 0.000 0.297 73 V C -0.806 175.485 176.094 0.330 0.000 1.027 73 V CA -1.007 61.434 62.300 0.236 0.000 0.855 73 V CB 1.227 33.315 31.823 0.442 0.000 0.995 73 V HN 0.724 nan 8.190 nan 0.000 0.424 74 H N 5.150 124.503 119.070 0.472 0.000 2.481 74 H HA 0.670 5.226 4.556 0.000 0.000 0.333 74 H C -0.591 174.949 175.328 0.352 0.000 1.066 74 H CA -0.655 55.565 56.048 0.287 0.000 1.209 74 H CB 1.978 31.993 29.762 0.421 0.000 1.445 74 H HN 0.507 nan 8.280 nan 0.000 0.488 75 I N 2.164 122.858 120.570 0.206 0.000 2.608 75 I HA 0.308 4.478 4.170 0.000 0.000 0.295 75 I C -0.173 176.151 176.117 0.345 0.000 1.049 75 I CA -0.604 60.932 61.300 0.393 0.000 1.063 75 I CB 2.456 40.780 38.000 0.540 0.000 1.248 75 I HN 0.371 nan 8.210 nan 0.000 0.424 76 T N 6.338 121.189 114.554 0.494 0.000 2.861 76 T HA 0.705 5.055 4.350 0.000 0.000 0.287 76 T C -0.572 174.342 174.700 0.358 0.000 1.003 76 T CA -0.583 61.826 62.100 0.515 0.000 0.977 76 T CB 1.776 70.926 68.868 0.470 0.000 0.996 76 T HN 0.302 nan 8.240 nan 0.000 0.448 77 L N 2.075 123.495 121.223 0.328 0.000 2.408 77 L HA 0.906 5.246 4.340 0.000 0.000 0.268 77 L C -0.166 176.786 176.870 0.137 0.000 0.986 77 L CA -0.813 54.137 54.840 0.184 0.000 0.820 77 L CB 2.094 44.232 42.059 0.133 0.000 1.303 77 L HN 0.736 nan 8.230 nan 0.000 0.411 78 S N 0.890 116.636 115.700 0.077 0.000 2.611 78 S HA 0.659 5.129 4.470 0.000 0.000 0.268 78 S C -1.253 173.286 174.600 -0.101 0.000 1.156 78 S CA -0.446 57.738 58.200 -0.027 0.000 0.817 78 S CB 2.347 65.495 63.200 -0.087 0.000 1.122 78 S HN 0.546 nan 8.310 nan 0.000 0.466 79 T N 2.619 117.073 114.554 -0.167 0.000 2.779 79 T HA 0.438 4.788 4.350 0.000 0.000 0.280 79 T C 0.091 174.602 174.700 -0.315 0.000 0.987 79 T CA -0.369 61.662 62.100 -0.116 0.000 0.966 79 T CB 1.111 69.953 68.868 -0.044 0.000 0.933 79 T HN 0.701 nan 8.240 nan 0.000 0.442 80 H N 1.070 120.205 119.070 0.108 0.000 2.415 80 H HA 0.042 4.598 4.556 0.000 0.000 0.297 80 H C 1.974 177.332 175.328 0.050 0.000 1.048 80 H CA 0.859 56.948 56.048 0.068 0.000 1.365 80 H CB 0.195 29.992 29.762 0.058 0.000 1.421 80 H HN 0.678 nan 8.280 nan 0.000 0.533 81 E N 0.443 120.730 120.200 0.146 0.000 2.114 81 E HA -0.224 4.126 4.350 0.000 0.000 0.199 81 E C 1.771 178.399 176.600 0.046 0.000 1.008 81 E CA 1.659 58.109 56.400 0.085 0.000 0.810 81 E CB -0.258 29.480 29.700 0.063 0.000 0.739 81 E HN 0.684 nan 8.360 nan 0.000 0.456 82 C N -1.700 117.612 119.300 0.020 0.000 2.912 82 C HA 0.768 5.228 4.460 0.000 0.000 0.274 82 C C 1.773 176.761 174.990 -0.004 0.000 1.248 82 C CA -0.149 58.870 59.018 0.001 0.000 1.694 82 C CB 0.311 28.041 27.740 -0.018 0.000 2.024 82 C HN 0.466 nan 8.230 nan 0.000 0.605 83 A N -0.148 122.666 122.820 -0.009 0.000 3.661 83 A HA 0.101 4.421 4.320 0.000 0.000 0.269 83 A C 0.955 178.515 177.584 -0.039 0.000 1.056 83 A CA 1.746 53.774 52.037 -0.014 0.000 1.159 83 A CB -2.126 16.887 19.000 0.021 0.000 1.105 83 A HN 1.799 nan 8.150 nan 0.000 0.907 84 G N -2.082 106.690 108.800 -0.046 0.000 3.222 84 G HA2 0.638 4.598 3.960 0.000 0.000 0.263 84 G HA3 0.638 4.598 3.960 0.000 0.000 0.263 84 G C -0.387 174.486 174.900 -0.045 0.000 1.312 84 G CA -0.525 44.553 45.100 -0.036 0.000 0.934 84 G HN 0.715 nan 8.290 nan 0.000 0.577 85 L N 1.117 122.323 121.223 -0.027 0.000 2.417 85 L HA 0.493 4.833 4.340 0.000 0.000 0.268 85 L C 0.876 177.715 176.870 -0.053 0.000 1.158 85 L CA -0.103 54.718 54.840 -0.031 0.000 0.819 85 L CB 1.389 43.438 42.059 -0.017 0.000 1.112 85 L HN 0.700 nan 8.230 nan 0.000 0.458 86 S N 0.200 115.853 115.700 -0.079 0.000 2.732 86 S HA 0.367 4.837 4.470 0.000 0.000 0.293 86 S C 0.529 175.056 174.600 -0.122 0.000 1.159 86 S CA -0.858 57.281 58.200 -0.102 0.000 0.847 86 S CB 1.448 64.567 63.200 -0.134 0.000 1.169 86 S HN 0.653 nan 8.310 nan 0.000 0.501 87 E N 1.055 121.183 120.200 -0.121 0.000 2.045 87 E HA -0.261 4.089 4.350 0.000 0.000 0.212 87 E C 2.220 178.731 176.600 -0.148 0.000 1.039 87 E CA 2.251 58.581 56.400 -0.117 0.000 0.860 87 E CB -0.329 29.308 29.700 -0.105 0.000 0.776 87 E HN 0.566 nan 8.360 nan 0.000 0.467 88 R N 0.958 121.327 120.500 -0.219 0.000 2.159 88 R HA -0.255 4.085 4.340 0.000 0.000 0.249 88 R C 1.860 178.068 176.300 -0.153 0.000 1.136 88 R CA 1.949 57.888 56.100 -0.268 0.000 0.951 88 R CB -1.134 28.784 30.300 -0.637 0.000 0.876 88 R HN 0.334 nan 8.270 nan 0.000 0.440 89 D N 0.876 121.186 120.400 -0.150 0.000 2.126 89 D HA -0.176 4.464 4.640 0.000 0.000 0.190 89 D C 2.090 178.319 176.300 -0.119 0.000 1.001 89 D CA 1.475 55.457 54.000 -0.029 0.000 0.841 89 D CB -0.168 40.617 40.800 -0.026 0.000 0.949 89 D HN 0.160 nan 8.370 nan 0.000 0.446 90 I N 1.812 122.303 120.570 -0.133 0.000 2.127 90 I HA -0.248 3.922 4.170 0.000 0.000 0.241 90 I C 1.956 177.997 176.117 -0.127 0.000 1.075 90 I CA 1.168 62.377 61.300 -0.151 0.000 1.334 90 I CB -1.432 36.502 38.000 -0.110 0.000 1.040 90 I HN 0.140 nan 8.210 nan 0.000 0.405 91 N N 0.970 119.615 118.700 -0.091 0.000 2.223 91 N HA -0.201 4.539 4.740 0.000 0.000 0.185 91 N C 1.957 177.455 175.510 -0.019 0.000 1.016 91 N CA 0.713 53.731 53.050 -0.053 0.000 0.863 91 N CB -0.236 38.219 38.487 -0.054 0.000 0.983 91 N HN 0.212 nan 8.380 nan 0.000 0.429 92 L N 1.435 122.640 121.223 -0.030 0.000 2.109 92 L HA 0.080 4.420 4.340 0.000 0.000 0.207 92 L C 2.398 179.288 176.870 0.033 0.000 1.086 92 L CA 0.971 55.820 54.840 0.016 0.000 0.760 92 L CB -0.521 41.545 42.059 0.012 0.000 0.910 92 L HN 0.102 nan 8.230 nan 0.000 0.437 93 A N -1.193 121.547 122.820 -0.134 0.000 1.940 93 A HA -0.210 4.110 4.320 0.000 0.000 0.219 93 A C 2.352 179.878 177.584 -0.096 0.000 1.176 93 A CA 2.080 53.925 52.037 -0.320 0.000 0.631 93 A CB -0.904 17.554 19.000 -0.903 0.000 0.814 93 A HN 0.543 nan 8.150 nan 0.000 0.446 94 S N -1.102 114.562 115.700 -0.060 0.000 2.382 94 S HA -0.117 4.353 4.470 0.000 0.000 0.228 94 S C 1.663 176.310 174.600 0.078 0.000 1.027 94 S CA 1.355 59.565 58.200 0.016 0.000 0.991 94 S CB -0.516 62.687 63.200 0.005 0.000 0.823 94 S HN 0.632 nan 8.310 nan 0.000 0.469 95 F N 2.811 122.757 119.950 -0.006 0.000 2.113 95 F HA -0.025 4.502 4.527 -0.000 0.000 0.297 95 F C 1.927 177.758 175.800 0.052 0.000 1.103 95 F CA 1.088 59.091 58.000 0.005 0.000 1.248 95 F CB -0.351 38.628 39.000 -0.035 0.000 0.999 95 F HN 0.061 nan 8.300 nan 0.000 0.475 96 I N 0.154 120.834 120.570 0.184 0.000 2.151 96 I HA -0.292 3.878 4.170 0.000 0.000 0.243 96 I C 2.333 178.553 176.117 0.171 0.000 1.080 96 I CA 1.446 62.855 61.300 0.182 0.000 1.339 96 I CB -0.951 37.296 38.000 0.411 0.000 1.039 96 I HN 0.201 nan 8.210 nan 0.000 0.409 97 E N 0.752 121.104 120.200 0.253 0.000 2.085 97 E HA -0.283 4.067 4.350 0.000 0.000 0.194 97 E C 2.071 178.729 176.600 0.098 0.000 0.994 97 E CA 1.312 57.877 56.400 0.275 0.000 0.801 97 E CB -0.393 29.472 29.700 0.276 0.000 0.743 97 E HN 0.567 nan 8.360 nan 0.000 0.453 98 Q N 0.558 120.333 119.800 -0.042 0.000 2.170 98 Q HA -0.110 4.230 4.340 0.000 0.000 0.203 98 Q C 2.077 177.970 176.000 -0.179 0.000 0.976 98 Q CA 1.245 56.972 55.803 -0.126 0.000 0.858 98 Q CB 0.265 28.879 28.738 -0.207 0.000 0.907 98 Q HN 0.122 nan 8.270 nan 0.000 0.433 99 V N 0.677 120.422 119.914 -0.281 0.000 2.446 99 V HA -0.119 4.001 4.120 0.000 0.000 0.244 99 V C 2.404 178.532 176.094 0.056 0.000 1.039 99 V CA 1.325 63.506 62.300 -0.198 0.000 1.045 99 V CB -0.815 30.824 31.823 -0.308 0.000 0.681 99 V HN 0.441 nan 8.190 nan 0.000 0.459 100 A N 0.111 123.006 122.820 0.126 0.000 1.917 100 A HA -0.202 4.118 4.320 0.000 0.000 0.219 100 A C 2.352 179.999 177.584 0.105 0.000 1.182 100 A CA 2.125 54.223 52.037 0.101 0.000 0.633 100 A CB -0.841 18.174 19.000 0.026 0.000 0.819 100 A HN 0.325 nan 8.150 nan 0.000 0.448 101 V N 0.650 120.612 119.914 0.081 0.000 2.794 101 V HA -0.233 3.887 4.120 0.000 0.000 0.260 101 V C 2.868 178.990 176.094 0.045 0.000 1.103 101 V CA 2.268 64.603 62.300 0.057 0.000 1.125 101 V CB -0.659 31.190 31.823 0.042 0.000 0.702 101 V HN 0.871 nan 8.190 nan 0.000 0.494 102 S N -0.781 114.947 115.700 0.046 0.000 2.371 102 S HA -0.092 4.378 4.470 0.000 0.000 0.219 102 S C 1.986 176.617 174.600 0.051 0.000 1.040 102 S CA 0.782 59.002 58.200 0.033 0.000 0.958 102 S CB -0.136 63.066 63.200 0.004 0.000 0.860 102 S HN 0.338 nan 8.310 nan 0.000 0.487 103 M N 2.206 121.855 119.600 0.081 0.000 2.286 103 M HA 0.055 4.535 4.480 0.000 0.000 0.262 103 M C 1.365 177.739 176.300 0.123 0.000 1.071 103 M CA 1.959 57.303 55.300 0.073 0.000 1.091 103 M CB -2.697 29.915 32.600 0.020 0.000 1.260 103 M HN 0.660 nan 8.290 nan 0.000 0.442 104 T N 0.000 114.692 114.554 0.230 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.187 62.100 0.145 0.000 1.349 104 T CB 0.000 68.904 68.868 0.060 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658