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 2bs5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSVQTAATSW GTVPSIRVYT ANNGKITERC WDGKGWYTGA FNEPGDNVSV DATA SEQUENCE TSWLVGSAIH IRVYASTGTT TTEWCWDGNG WTKGAYTATN 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.598 174.600 -0.004 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 S N 0.855 116.553 115.700 -0.004 0.000 2.648 2 S HA 0.841 5.313 4.470 0.003 0.000 0.305 2 S C 0.320 174.917 174.600 -0.005 0.000 1.094 2 S CA -0.184 58.011 58.200 -0.008 0.000 0.983 2 S CB 1.057 64.250 63.200 -0.010 0.000 1.101 2 S HN 2.052 nan 8.310 nan 0.000 0.514 3 V N 0.775 120.684 119.914 -0.009 0.000 3.237 3 V HA 0.513 4.635 4.120 0.003 0.000 0.305 3 V C -0.073 176.020 176.094 -0.002 0.000 1.096 3 V CA -0.399 61.897 62.300 -0.005 0.000 1.130 3 V CB 0.693 32.508 31.823 -0.013 0.000 1.048 3 V HN 0.948 nan 8.190 nan 0.000 0.484 4 Q N 1.778 121.583 119.800 0.008 0.000 2.337 4 Q HA 0.528 4.870 4.340 0.003 0.000 0.270 4 Q C -0.708 175.308 176.000 0.026 0.000 1.043 4 Q CA -0.219 55.593 55.803 0.016 0.000 0.794 4 Q CB 2.162 30.914 28.738 0.023 0.000 1.281 4 Q HN 1.194 nan 8.270 nan 0.000 0.446 5 T N -0.022 114.546 114.554 0.023 0.000 2.930 5 T HA 0.967 5.319 4.350 0.003 0.000 0.290 5 T C -0.793 173.944 174.700 0.062 0.000 1.052 5 T CA -0.645 61.478 62.100 0.038 0.000 1.017 5 T CB 1.896 70.765 68.868 0.002 0.000 1.137 5 T HN 0.618 nan 8.240 nan 0.000 0.511 6 A N 0.358 123.242 122.820 0.107 0.000 2.488 6 A HA 0.925 5.247 4.320 0.003 0.000 0.298 6 A C -0.637 177.068 177.584 0.201 0.000 1.044 6 A CA -0.661 51.456 52.037 0.134 0.000 0.693 6 A CB 1.339 20.410 19.000 0.118 0.000 1.272 6 A HN 1.674 nan 8.150 nan 0.000 0.402 7 A N 0.626 123.548 122.820 0.169 0.000 2.498 7 A HA 0.986 5.308 4.320 0.003 0.000 0.298 7 A C -0.364 177.341 177.584 0.202 0.000 1.075 7 A CA -0.160 51.985 52.037 0.179 0.000 0.714 7 A CB 1.848 20.910 19.000 0.103 0.000 1.299 7 A HN 1.776 nan 8.150 nan 0.000 0.407 8 T N -0.341 114.355 114.554 0.238 0.000 2.821 8 T HA 0.771 5.122 4.350 0.003 0.000 0.306 8 T C -1.085 173.768 174.700 0.255 0.000 1.313 8 T CA 0.327 62.591 62.100 0.273 0.000 1.012 8 T CB 1.355 70.430 68.868 0.344 0.000 1.298 8 T HN 2.142 nan 8.240 nan 0.000 0.502 9 S N 1.079 116.949 115.700 0.284 0.000 2.565 9 S HA 0.859 5.331 4.470 0.003 0.000 0.269 9 S C -1.858 172.946 174.600 0.340 0.000 1.153 9 S CA -1.007 57.279 58.200 0.144 0.000 0.835 9 S CB 1.228 64.439 63.200 0.019 0.000 1.122 9 S HN 1.169 nan 8.310 nan 0.000 0.462 10 W N -0.216 121.117 121.300 0.055 0.000 3.137 10 W HA 0.818 5.479 4.660 0.002 0.000 0.324 10 W C 0.178 176.724 176.519 0.045 0.000 1.253 10 W CA -0.224 57.153 57.345 0.053 0.000 1.183 10 W CB 0.309 29.795 29.460 0.044 0.000 1.424 10 W HN 1.846 nan 8.180 nan 0.000 0.566 11 G N 0.613 109.573 108.800 0.267 0.000 2.741 11 G HA2 -0.031 3.930 3.960 0.003 0.000 0.222 11 G HA3 -0.031 3.930 3.960 0.003 0.000 0.222 11 G C 0.623 175.561 174.900 0.064 0.000 1.364 11 G CA 1.121 46.319 45.100 0.164 0.000 0.866 11 G HN 1.702 nan 8.290 nan 0.000 0.555 12 T N -2.748 111.835 114.554 0.048 0.000 3.044 12 T HA 0.215 4.566 4.350 0.003 0.000 0.255 12 T C 2.413 177.119 174.700 0.010 0.000 1.073 12 T CA 1.969 64.088 62.100 0.032 0.000 1.125 12 T CB -0.085 68.805 68.868 0.036 0.000 0.908 12 T HN 1.106 nan 8.240 nan 0.000 0.480 13 V N 3.070 122.976 119.914 -0.013 0.000 2.231 13 V HA -0.015 4.107 4.120 0.003 0.000 0.250 13 V C -0.358 175.749 176.094 0.022 0.000 1.058 13 V CA 1.582 63.870 62.300 -0.020 0.000 1.022 13 V CB -1.767 30.009 31.823 -0.078 0.000 0.640 13 V HN 0.607 nan 8.190 nan 0.000 0.445 14 P HA 0.306 nan 4.420 nan 0.000 0.284 14 P C -0.880 176.296 177.300 -0.208 0.000 1.287 14 P CA -0.239 62.793 63.100 -0.113 0.000 0.824 14 P CB 1.319 32.958 31.700 -0.102 0.000 1.180 15 S N -0.250 115.104 115.700 -0.576 0.000 2.554 15 S HA 0.518 4.990 4.470 0.003 0.000 0.278 15 S C 0.313 174.380 174.600 -0.889 0.000 1.242 15 S CA -0.417 57.262 58.200 -0.867 0.000 1.051 15 S CB -0.045 62.264 63.200 -1.483 0.000 0.986 15 S HN 0.257 nan 8.310 nan 0.000 0.502 16 I N 2.683 122.920 120.570 -0.554 0.000 2.647 16 I HA 0.533 4.705 4.170 0.003 0.000 0.295 16 I C -0.443 175.557 176.117 -0.195 0.000 1.078 16 I CA -0.942 60.182 61.300 -0.294 0.000 1.048 16 I CB 1.706 39.667 38.000 -0.066 0.000 1.239 16 I HN 0.287 nan 8.210 nan 0.000 0.421 17 R N 4.359 124.857 120.500 -0.003 0.000 2.599 17 R HA 0.719 5.060 4.340 0.003 0.000 0.295 17 R C -1.406 174.857 176.300 -0.061 0.000 0.963 17 R CA -0.930 55.151 56.100 -0.032 0.000 0.883 17 R CB 2.358 32.681 30.300 0.039 0.000 1.171 17 R HN 0.338 nan 8.270 nan 0.000 0.450 18 V N 4.076 123.848 119.914 -0.237 0.000 2.447 18 V HA 0.390 4.512 4.120 0.003 0.000 0.292 18 V C -1.138 174.734 176.094 -0.370 0.000 1.021 18 V CA -0.923 61.273 62.300 -0.173 0.000 0.850 18 V CB 1.238 33.001 31.823 -0.100 0.000 1.005 18 V HN 0.565 nan 8.190 nan 0.000 0.426 19 Y N 1.821 122.108 120.300 -0.023 0.000 2.342 19 Y HA 0.669 5.220 4.550 0.002 0.000 0.334 19 Y C 0.773 176.657 175.900 -0.028 0.000 1.067 19 Y CA -0.564 57.507 58.100 -0.049 0.000 1.128 19 Y CB 2.065 40.446 38.460 -0.131 0.000 1.200 19 Y HN 0.515 nan 8.280 nan 0.000 0.464 20 T N 2.634 117.246 114.554 0.097 0.000 2.847 20 T HA 0.605 4.957 4.350 0.003 0.000 0.291 20 T C -0.485 174.256 174.700 0.069 0.000 0.998 20 T CA -0.789 61.342 62.100 0.051 0.000 0.967 20 T CB 0.870 69.736 68.868 -0.003 0.000 0.954 20 T HN 0.740 nan 8.240 nan 0.000 0.441 21 A N 3.860 126.718 122.820 0.064 0.000 2.302 21 A HA 0.677 4.999 4.320 0.003 0.000 0.295 21 A C 0.169 177.771 177.584 0.031 0.000 1.235 21 A CA -0.398 51.673 52.037 0.056 0.000 0.876 21 A CB -0.131 18.905 19.000 0.059 0.000 1.133 21 A HN 0.676 nan 8.150 nan 0.000 0.533 22 N N 2.075 120.789 118.700 0.024 0.000 2.478 22 N HA 0.195 4.936 4.740 0.003 0.000 0.291 22 N C -0.513 175.002 175.510 0.009 0.000 1.090 22 N CA -0.286 52.771 53.050 0.011 0.000 0.911 22 N CB 0.870 39.359 38.487 0.003 0.000 1.546 22 N HN 0.537 nan 8.380 nan 0.000 0.500 23 N N 3.043 121.748 118.700 0.008 0.000 2.705 23 N HA -0.183 4.558 4.740 0.003 0.000 0.255 23 N C 0.774 176.289 175.510 0.008 0.000 1.008 23 N CA 2.137 55.191 53.050 0.006 0.000 0.742 23 N CB -1.215 37.273 38.487 0.001 0.000 0.906 23 N HN 1.144 nan 8.380 nan 0.000 0.541 24 G N -1.086 107.723 108.800 0.015 0.000 2.184 24 G HA2 -0.352 3.610 3.960 0.003 0.000 0.264 24 G HA3 -0.352 3.610 3.960 0.003 0.000 0.264 24 G C -0.055 174.853 174.900 0.014 0.000 0.975 24 G CA 0.919 46.030 45.100 0.019 0.000 0.642 24 G HN 0.839 nan 8.290 nan 0.000 0.536 25 K N 0.167 120.572 120.400 0.009 0.000 2.371 25 K HA 0.722 5.044 4.320 0.003 0.000 0.251 25 K C -0.881 175.730 176.600 0.018 0.000 0.934 25 K CA -1.164 55.118 56.287 -0.008 0.000 0.798 25 K CB 1.429 33.913 32.500 -0.027 0.000 1.204 25 K HN 0.161 nan 8.250 nan 0.000 0.427 26 I N 3.503 124.089 120.570 0.027 0.000 2.362 26 I HA 0.218 4.390 4.170 0.003 0.000 0.289 26 I C 0.197 176.393 176.117 0.132 0.000 0.994 26 I CA -0.568 60.808 61.300 0.126 0.000 1.158 26 I CB 1.987 40.152 38.000 0.275 0.000 1.315 26 I HN 0.775 nan 8.210 nan 0.000 0.451 27 T N 1.442 116.074 114.554 0.130 0.000 2.927 27 T HA 0.604 4.955 4.350 0.003 0.000 0.286 27 T C -0.699 174.066 174.700 0.108 0.000 1.040 27 T CA -0.837 61.328 62.100 0.107 0.000 1.010 27 T CB 2.495 71.376 68.868 0.021 0.000 1.177 27 T HN 0.602 nan 8.240 nan 0.000 0.546 28 E N -0.036 120.180 120.200 0.026 0.000 2.292 28 E HA 0.439 4.790 4.350 0.003 0.000 0.272 28 E C -1.178 175.340 176.600 -0.137 0.000 0.881 28 E CA -0.948 55.359 56.400 -0.155 0.000 0.754 28 E CB 1.327 30.958 29.700 -0.115 0.000 1.201 28 E HN 0.442 nan 8.360 nan 0.000 0.425 29 R N 2.221 122.614 120.500 -0.177 0.000 2.599 29 R HA 0.540 4.882 4.340 0.003 0.000 0.295 29 R C -1.073 175.234 176.300 0.012 0.000 0.963 29 R CA -0.569 55.511 56.100 -0.034 0.000 0.883 29 R CB 1.482 31.798 30.300 0.027 0.000 1.171 29 R HN 0.561 nan 8.270 nan 0.000 0.450 30 C N 2.054 121.250 119.300 -0.174 0.000 2.563 30 C HA 0.566 5.028 4.460 0.003 0.000 0.314 30 C C -0.624 173.940 174.990 -0.709 0.000 1.199 30 C CA -1.068 57.634 59.018 -0.527 0.000 1.564 30 C CB 1.808 28.859 27.740 -1.148 0.000 2.173 30 C HN 0.793 nan 8.230 nan 0.000 0.485 31 W N 2.802 123.469 121.300 -1.055 0.000 2.683 31 W HA 0.374 5.036 4.660 0.003 0.000 0.329 31 W C -1.141 175.010 176.519 -0.613 0.000 1.037 31 W CA -0.166 56.501 57.345 -1.130 0.000 1.232 31 W CB 1.593 30.040 29.460 -1.688 0.000 1.390 31 W HN 0.740 nan 8.180 nan 0.000 0.465 32 D N 3.209 123.158 120.400 -0.752 0.000 2.623 32 D HA 0.233 4.875 4.640 0.003 0.000 0.252 32 D C 1.406 177.276 176.300 -0.716 0.000 1.294 32 D CA 0.409 54.080 54.000 -0.549 0.000 0.824 32 D CB 0.814 41.464 40.800 -0.250 0.000 1.070 32 D HN 0.810 nan 8.370 nan 0.000 0.487 33 G N 1.527 109.474 108.800 -1.420 0.000 2.176 33 G HA2 -0.230 3.732 3.960 0.003 0.000 0.232 33 G HA3 -0.230 3.732 3.960 0.003 0.000 0.232 33 G C 0.735 175.039 174.900 -0.993 0.000 0.986 33 G CA -0.248 44.273 45.100 -0.966 0.000 0.643 33 G HN 0.140 nan 8.290 nan 0.000 0.522 34 K N 0.255 119.936 120.400 -1.198 0.000 3.054 34 K HA 0.540 4.862 4.320 0.003 0.000 0.203 34 K C 0.516 176.762 176.600 -0.590 0.000 1.126 34 K CA 0.404 56.287 56.287 -0.673 0.000 1.023 34 K CB 0.757 33.016 32.500 -0.401 0.000 0.722 34 K HN 1.783 nan 8.250 nan 0.000 0.441 35 G N 0.782 109.034 108.800 -0.914 0.000 2.640 35 G HA2 -0.149 3.813 3.960 0.003 0.000 0.686 35 G HA3 -0.149 3.813 3.960 0.003 0.000 0.686 35 G C -1.282 173.556 174.900 -0.103 0.000 1.229 35 G CA -1.231 43.726 45.100 -0.238 0.000 0.796 35 G HN 0.104 nan 8.290 nan 0.000 0.654 36 W N 0.863 122.372 121.300 0.348 0.000 2.190 36 W HA 0.597 5.260 4.660 0.004 0.000 0.330 36 W C 0.785 177.414 176.519 0.183 0.000 1.299 36 W CA 0.777 58.275 57.345 0.256 0.000 1.215 36 W CB 0.570 30.142 29.460 0.187 0.000 1.147 36 W HN 0.740 nan 8.180 nan 0.000 0.563 37 Y N -0.832 119.594 120.300 0.210 0.000 2.588 37 Y HA 0.645 5.197 4.550 0.003 0.000 0.343 37 Y C -0.547 175.421 175.900 0.114 0.000 1.065 37 Y CA -1.793 56.373 58.100 0.110 0.000 1.038 37 Y CB 0.699 39.165 38.460 0.009 0.000 1.297 37 Y HN 0.078 nan 8.280 nan 0.000 0.467 38 T N 2.679 117.363 114.554 0.218 0.000 2.749 38 T HA 0.522 4.874 4.350 0.003 0.000 0.295 38 T C 0.468 175.260 174.700 0.153 0.000 0.936 38 T CA 0.057 62.219 62.100 0.105 0.000 1.060 38 T CB 0.505 69.434 68.868 0.101 0.000 0.904 38 T HN 1.006 nan 8.240 nan 0.000 0.500 39 G N 1.193 110.018 108.800 0.042 0.000 2.557 39 G HA2 0.513 4.474 3.960 0.003 0.000 0.292 39 G HA3 0.513 4.474 3.960 0.003 0.000 0.292 39 G C 1.071 176.077 174.900 0.175 0.000 1.237 39 G CA -0.337 44.834 45.100 0.118 0.000 0.978 39 G HN 0.765 nan 8.290 nan 0.000 0.498 40 A N -0.496 122.482 122.820 0.263 0.000 2.066 40 A HA 0.174 4.495 4.320 0.003 0.000 0.218 40 A C 0.960 178.687 177.584 0.238 0.000 1.157 40 A CA 0.221 52.434 52.037 0.294 0.000 0.670 40 A CB -0.419 18.835 19.000 0.423 0.000 0.804 40 A HN 0.524 nan 8.150 nan 0.000 0.453 41 F N 1.677 121.655 119.950 0.046 0.000 2.506 41 F HA 0.361 4.889 4.527 0.001 0.000 0.371 41 F C 0.160 175.780 175.800 -0.300 0.000 1.078 41 F CA -0.198 57.544 58.000 -0.431 0.000 1.195 41 F CB 0.309 38.906 39.000 -0.671 0.000 1.099 41 F HN 0.181 nan 8.300 nan 0.000 0.548 42 N N 5.573 123.678 118.700 -0.992 0.000 2.747 42 N HA 0.147 4.888 4.740 0.003 0.000 0.262 42 N C -1.840 173.133 175.510 -0.896 0.000 1.261 42 N CA -0.247 52.386 53.050 -0.694 0.000 0.809 42 N CB 0.714 39.008 38.487 -0.321 0.000 1.450 42 N HN 0.603 nan 8.380 nan 0.000 0.560 43 E N 1.547 121.146 120.200 -1.003 0.000 2.408 43 E HA 0.520 4.872 4.350 0.003 0.000 0.275 43 E C -2.635 173.780 176.600 -0.308 0.000 0.935 43 E CA -1.588 54.355 56.400 -0.762 0.000 0.775 43 E CB 2.335 31.282 29.700 -1.256 0.000 1.277 43 E HN 0.324 nan 8.360 nan 0.000 0.455 44 P HA 0.342 nan 4.420 nan 0.000 0.271 44 P C -0.269 177.073 177.300 0.070 0.000 1.218 44 P CA 0.019 63.113 63.100 -0.009 0.000 0.780 44 P CB 0.675 32.392 31.700 0.028 0.000 0.901 45 G N 1.136 109.976 108.800 0.066 0.000 2.405 45 G HA2 0.115 4.076 3.960 0.003 0.000 0.303 45 G HA3 0.115 4.076 3.960 0.003 0.000 0.303 45 G C -0.425 174.515 174.900 0.067 0.000 1.644 45 G CA -0.456 44.698 45.100 0.090 0.000 0.899 45 G HN 0.333 nan 8.290 nan 0.000 0.667 46 D N -0.297 120.141 120.400 0.064 0.000 2.338 46 D HA 0.029 4.671 4.640 0.003 0.000 0.208 46 D C 0.640 176.970 176.300 0.051 0.000 0.997 46 D CA 0.550 54.580 54.000 0.050 0.000 0.880 46 D CB 0.740 41.565 40.800 0.043 0.000 0.980 46 D HN 0.359 nan 8.370 nan 0.000 0.509 47 N N 0.412 119.149 118.700 0.061 0.000 2.265 47 N HA 0.332 5.073 4.740 0.003 0.000 0.300 47 N C -1.782 173.769 175.510 0.069 0.000 1.148 47 N CA -0.375 52.710 53.050 0.058 0.000 0.772 47 N CB 3.208 41.726 38.487 0.051 0.000 1.434 47 N HN -0.211 nan 8.380 nan 0.000 0.481 48 V N 1.516 121.466 119.914 0.060 0.000 2.808 48 V HA 0.676 4.797 4.120 0.003 0.000 0.308 48 V C -0.911 175.208 176.094 0.042 0.000 1.099 48 V CA -0.259 62.070 62.300 0.048 0.000 0.920 48 V CB 1.893 33.742 31.823 0.043 0.000 1.014 48 V HN 0.919 nan 8.190 nan 0.000 0.425 49 S N 4.781 120.508 115.700 0.044 0.000 2.661 49 S HA 0.930 5.402 4.470 0.003 0.000 0.285 49 S C -1.212 173.424 174.600 0.060 0.000 1.138 49 S CA -0.562 57.678 58.200 0.067 0.000 0.855 49 S CB 1.864 65.110 63.200 0.077 0.000 1.136 49 S HN 1.641 nan 8.310 nan 0.000 0.484 50 V N 0.235 120.203 119.914 0.090 0.000 3.120 50 V HA 0.863 4.985 4.120 0.003 0.000 0.303 50 V C -0.973 175.229 176.094 0.180 0.000 1.238 50 V CA 0.358 62.699 62.300 0.069 0.000 1.008 50 V CB 1.998 33.764 31.823 -0.095 0.000 1.064 50 V HN 1.395 nan 8.190 nan 0.000 0.434 51 T N 2.627 117.321 114.554 0.233 0.000 2.843 51 T HA 0.855 5.206 4.350 0.003 0.000 0.302 51 T C -1.079 173.800 174.700 0.298 0.000 1.232 51 T CA 0.306 62.573 62.100 0.279 0.000 1.009 51 T CB 1.765 70.818 68.868 0.309 0.000 1.254 51 T HN 1.928 nan 8.240 nan 0.000 0.504 52 S N 0.996 116.893 115.700 0.328 0.000 2.565 52 S HA 0.846 5.318 4.470 0.003 0.000 0.269 52 S C -1.898 172.911 174.600 0.348 0.000 1.153 52 S CA -0.944 57.368 58.200 0.186 0.000 0.835 52 S CB 1.231 64.456 63.200 0.042 0.000 1.122 52 S HN 1.216 nan 8.310 nan 0.000 0.462 53 W N 0.502 121.831 121.300 0.048 0.000 3.213 53 W HA 0.784 5.445 4.660 0.002 0.000 0.318 53 W C -2.619 173.918 176.519 0.030 0.000 1.248 53 W CA -1.261 56.113 57.345 0.049 0.000 1.187 53 W CB 0.590 30.076 29.460 0.044 0.000 1.403 53 W HN 0.667 nan 8.180 nan 0.000 0.556 54 L N 2.775 124.090 121.223 0.154 0.000 2.317 54 L HA 0.694 5.036 4.340 0.003 0.000 0.281 54 L C -0.498 176.490 176.870 0.197 0.000 1.024 54 L CA -1.428 53.457 54.840 0.075 0.000 0.810 54 L CB 1.748 43.855 42.059 0.079 0.000 1.240 54 L HN 0.392 nan 8.230 nan 0.000 0.427 55 V N 3.247 123.266 119.914 0.175 0.000 2.304 55 V HA 0.577 4.698 4.120 0.003 0.000 0.278 55 V C 0.784 176.948 176.094 0.115 0.000 1.018 55 V CA 0.187 62.585 62.300 0.164 0.000 0.814 55 V CB 0.329 32.250 31.823 0.163 0.000 1.021 55 V HN 1.084 nan 8.190 nan 0.000 0.440 56 G N 5.259 114.114 108.800 0.093 0.000 2.591 56 G HA2 -0.326 3.635 3.960 0.003 0.000 0.298 56 G HA3 -0.326 3.635 3.960 0.003 0.000 0.298 56 G C 1.039 175.982 174.900 0.072 0.000 1.195 56 G CA 0.692 45.835 45.100 0.073 0.000 0.989 56 G HN 1.347 nan 8.290 nan 0.000 0.551 57 S N 0.529 116.265 115.700 0.060 0.000 2.575 57 S HA 0.629 5.101 4.470 0.003 0.000 0.215 57 S C 0.981 175.598 174.600 0.028 0.000 0.966 57 S CA 1.187 59.424 58.200 0.063 0.000 0.911 57 S CB 0.389 63.626 63.200 0.062 0.000 0.780 57 S HN 2.022 nan 8.310 nan 0.000 0.514 58 A N 1.785 124.607 122.820 0.004 0.000 2.320 58 A HA 0.662 4.983 4.320 0.003 0.000 0.287 58 A C -0.279 177.180 177.584 -0.208 0.000 1.181 58 A CA -0.550 51.439 52.037 -0.080 0.000 0.831 58 A CB -0.010 18.966 19.000 -0.040 0.000 1.102 58 A HN 0.429 nan 8.150 nan 0.000 0.513 59 I N 2.300 122.618 120.570 -0.421 0.000 2.365 59 I HA 0.400 4.572 4.170 0.003 0.000 0.291 59 I C -0.563 175.064 176.117 -0.817 0.000 1.004 59 I CA -0.190 60.681 61.300 -0.714 0.000 1.311 59 I CB 0.615 37.838 38.000 -1.294 0.000 1.401 59 I HN 0.655 nan 8.210 nan 0.000 0.491 60 H N 7.022 125.605 119.070 -0.812 0.000 2.539 60 H HA 0.610 5.167 4.556 0.002 0.000 0.332 60 H C -0.734 173.991 175.328 -1.005 0.000 1.031 60 H CA -0.379 55.089 56.048 -0.967 0.000 1.206 60 H CB 1.104 29.986 29.762 -1.466 0.000 1.446 60 H HN 0.432 nan 8.280 nan 0.000 0.496 61 I N 3.144 123.443 120.570 -0.452 0.000 2.530 61 I HA 0.466 4.638 4.170 0.003 0.000 0.297 61 I C -0.280 175.832 176.117 -0.008 0.000 1.011 61 I CA -1.007 60.178 61.300 -0.192 0.000 1.107 61 I CB 1.392 39.395 38.000 0.004 0.000 1.285 61 I HN 0.339 nan 8.210 nan 0.000 0.436 62 R N 4.890 125.441 120.500 0.085 0.000 2.480 62 R HA 0.615 4.956 4.340 0.003 0.000 0.306 62 R C -1.330 174.854 176.300 -0.195 0.000 0.958 62 R CA -0.846 55.276 56.100 0.036 0.000 0.861 62 R CB 2.209 32.610 30.300 0.169 0.000 1.171 62 R HN 0.323 nan 8.270 nan 0.000 0.445 63 V N 4.693 124.392 119.914 -0.358 0.000 2.409 63 V HA 0.367 4.489 4.120 0.003 0.000 0.291 63 V C -0.940 174.813 176.094 -0.569 0.000 1.020 63 V CA -0.811 61.179 62.300 -0.516 0.000 0.848 63 V CB 1.282 32.593 31.823 -0.853 0.000 0.990 63 V HN 0.538 nan 8.190 nan 0.000 0.430 64 Y N 3.261 123.492 120.300 -0.115 0.000 2.385 64 Y HA 0.691 5.242 4.550 0.002 0.000 0.341 64 Y C 0.542 176.421 175.900 -0.035 0.000 0.965 64 Y CA -0.468 57.559 58.100 -0.122 0.000 1.180 64 Y CB 1.418 39.735 38.460 -0.238 0.000 1.139 64 Y HN 0.677 nan 8.280 nan 0.000 0.502 65 A N 2.483 125.389 122.820 0.145 0.000 2.318 65 A HA 0.798 5.120 4.320 0.003 0.000 0.324 65 A C -0.544 177.132 177.584 0.154 0.000 1.170 65 A CA -0.627 51.522 52.037 0.186 0.000 0.810 65 A CB 0.733 19.936 19.000 0.338 0.000 1.198 65 A HN 0.593 nan 8.150 nan 0.000 0.484 66 S N 1.001 116.774 115.700 0.121 0.000 2.502 66 S HA 0.721 5.192 4.470 0.003 0.000 0.304 66 S C -0.495 174.159 174.600 0.090 0.000 1.097 66 S CA -0.432 57.829 58.200 0.102 0.000 1.045 66 S CB 1.739 64.988 63.200 0.083 0.000 1.019 66 S HN 0.705 nan 8.310 nan 0.000 0.481 67 T N 2.397 117.003 114.554 0.087 0.000 2.840 67 T HA 0.673 5.024 4.350 0.003 0.000 0.287 67 T C 0.872 175.608 174.700 0.060 0.000 0.991 67 T CA 0.152 62.293 62.100 0.070 0.000 0.964 67 T CB 1.201 70.111 68.868 0.071 0.000 0.954 67 T HN 1.003 nan 8.240 nan 0.000 0.438 68 G N 3.417 112.247 108.800 0.049 0.000 2.629 68 G HA2 -0.362 3.599 3.960 0.003 0.000 0.313 68 G HA3 -0.362 3.599 3.960 0.003 0.000 0.313 68 G C 1.067 175.995 174.900 0.047 0.000 1.217 68 G CA 0.920 46.045 45.100 0.043 0.000 0.994 68 G HN 1.269 nan 8.290 nan 0.000 0.549 69 T N -1.897 112.685 114.554 0.047 0.000 3.122 69 T HA 0.486 4.837 4.350 0.003 0.000 0.250 69 T C 0.657 175.398 174.700 0.067 0.000 1.067 69 T CA 1.257 63.388 62.100 0.051 0.000 0.966 69 T CB 0.150 69.042 68.868 0.040 0.000 1.002 69 T HN 0.782 nan 8.240 nan 0.000 0.542 70 T N 2.756 117.355 114.554 0.075 0.000 2.758 70 T HA 0.491 4.843 4.350 0.003 0.000 0.285 70 T C -0.390 174.381 174.700 0.119 0.000 0.981 70 T CA -0.449 61.707 62.100 0.093 0.000 0.965 70 T CB 1.491 70.404 68.868 0.077 0.000 0.927 70 T HN 0.141 nan 8.240 nan 0.000 0.448 71 T N 3.405 118.062 114.554 0.172 0.000 2.794 71 T HA 0.546 4.898 4.350 0.003 0.000 0.280 71 T C -0.022 174.796 174.700 0.196 0.000 0.987 71 T CA -0.578 61.632 62.100 0.182 0.000 0.993 71 T CB 1.104 70.092 68.868 0.200 0.000 0.939 71 T HN 0.507 nan 8.240 nan 0.000 0.449 72 T N 2.907 117.510 114.554 0.082 0.000 2.812 72 T HA 0.351 4.703 4.350 0.003 0.000 0.282 72 T C -0.334 174.233 174.700 -0.221 0.000 0.990 72 T CA -0.728 61.327 62.100 -0.075 0.000 0.960 72 T CB 1.683 70.457 68.868 -0.156 0.000 0.948 72 T HN 0.623 nan 8.240 nan 0.000 0.438 73 E N 2.382 122.414 120.200 -0.282 0.000 2.283 73 E HA 0.274 4.626 4.350 0.003 0.000 0.278 73 E C -1.203 175.070 176.600 -0.545 0.000 1.027 73 E CA -0.641 55.508 56.400 -0.419 0.000 0.843 73 E CB 0.819 30.402 29.700 -0.195 0.000 1.062 73 E HN 0.567 nan 8.360 nan 0.000 0.401 74 W N 3.639 124.908 121.300 -0.051 0.000 2.632 74 W HA 0.403 5.064 4.660 0.001 0.000 0.328 74 W C -0.948 175.771 176.519 0.335 0.000 1.044 74 W CA -0.746 56.725 57.345 0.211 0.000 1.225 74 W CB 1.462 31.117 29.460 0.324 0.000 1.396 74 W HN 0.400 nan 8.180 nan 0.000 0.499 75 C N 3.608 123.312 119.300 0.673 0.000 2.301 75 C HA 0.352 4.813 4.460 0.003 0.000 0.323 75 C C -0.391 174.711 174.990 0.186 0.000 1.265 75 C CA -0.757 58.477 59.018 0.360 0.000 1.503 75 C CB 0.218 28.073 27.740 0.191 0.000 2.195 75 C HN 0.702 nan 8.230 nan 0.000 0.477 76 W N 4.463 125.521 121.300 -0.404 0.000 2.361 76 W HA 0.358 5.019 4.660 0.002 0.000 0.309 76 W C -0.702 175.490 176.519 -0.546 0.000 1.122 76 W CA 0.101 56.920 57.345 -0.876 0.000 1.208 76 W CB 1.015 29.587 29.460 -1.481 0.000 1.246 76 W HN 0.723 nan 8.180 nan 0.000 0.490 77 D N 3.473 123.282 120.400 -0.985 0.000 2.620 77 D HA 0.211 4.853 4.640 0.003 0.000 0.260 77 D C 1.267 177.044 176.300 -0.872 0.000 1.367 77 D CA 0.305 53.868 54.000 -0.727 0.000 0.805 77 D CB 1.078 41.731 40.800 -0.246 0.000 1.096 77 D HN 0.765 nan 8.370 nan 0.000 0.488 78 G N 1.407 109.372 108.800 -1.391 0.000 2.231 78 G HA2 -0.246 3.715 3.960 0.003 0.000 0.206 78 G HA3 -0.246 3.715 3.960 0.003 0.000 0.206 78 G C 0.814 175.257 174.900 -0.762 0.000 0.996 78 G CA 0.017 44.672 45.100 -0.740 0.000 0.645 78 G HN 0.326 nan 8.290 nan 0.000 0.498 79 N N -0.670 117.347 118.700 -1.138 0.000 2.486 79 N HA 0.495 5.237 4.740 0.003 0.000 0.242 79 N C 0.814 175.854 175.510 -0.783 0.000 1.083 79 N CA 0.695 53.325 53.050 -0.701 0.000 0.844 79 N CB 1.242 39.483 38.487 -0.409 0.000 1.527 79 N HN 0.896 nan 8.380 nan 0.000 0.462 80 G N -0.642 107.540 108.800 -1.029 0.000 2.441 80 G HA2 0.340 4.301 3.960 0.003 0.000 0.294 80 G HA3 0.340 4.301 3.960 0.003 0.000 0.294 80 G C -2.079 172.598 174.900 -0.373 0.000 1.393 80 G CA -1.069 43.727 45.100 -0.507 0.000 0.796 80 G HN 0.048 nan 8.290 nan 0.000 0.494 81 W N 1.474 122.886 121.300 0.188 0.000 2.335 81 W HA 0.535 5.198 4.660 0.005 0.000 0.306 81 W C 0.735 177.439 176.519 0.308 0.000 1.216 81 W CA 0.051 57.586 57.345 0.317 0.000 1.237 81 W CB 1.757 31.431 29.460 0.356 0.000 1.243 81 W HN 0.626 nan 8.180 nan 0.000 0.493 82 T N 0.096 114.979 114.554 0.549 0.000 2.916 82 T HA 0.451 4.803 4.350 0.003 0.000 0.292 82 T C -0.778 174.159 174.700 0.396 0.000 1.055 82 T CA -1.350 60.995 62.100 0.409 0.000 1.009 82 T CB 1.939 70.908 68.868 0.168 0.000 1.118 82 T HN 0.341 nan 8.240 nan 0.000 0.497 83 K N 0.887 121.355 120.400 0.113 0.000 2.297 83 K HA 0.531 4.853 4.320 0.003 0.000 0.286 83 K C 0.591 177.100 176.600 -0.151 0.000 1.053 83 K CA -0.486 55.593 56.287 -0.347 0.000 0.940 83 K CB 0.217 32.419 32.500 -0.496 0.000 1.019 83 K HN 0.858 nan 8.250 nan 0.000 0.475 84 G N 1.720 110.424 108.800 -0.161 0.000 2.522 84 G HA2 0.362 4.323 3.960 0.003 0.000 0.304 84 G HA3 0.362 4.323 3.960 0.003 0.000 0.304 84 G C 0.707 175.613 174.900 0.009 0.000 1.210 84 G CA -0.187 44.903 45.100 -0.017 0.000 0.960 84 G HN 0.760 nan 8.290 nan 0.000 0.497 85 A N -0.541 122.315 122.820 0.060 0.000 2.070 85 A HA -0.011 4.310 4.320 0.003 0.000 0.220 85 A C 1.111 178.745 177.584 0.084 0.000 1.159 85 A CA 0.541 52.611 52.037 0.055 0.000 0.656 85 A CB -0.817 18.213 19.000 0.050 0.000 0.800 85 A HN 0.712 nan 8.150 nan 0.000 0.453 86 Y N 2.381 122.701 120.300 0.033 0.000 2.969 86 Y HA 0.153 4.704 4.550 0.002 0.000 0.339 86 Y C 0.731 176.647 175.900 0.026 0.000 1.272 86 Y CA 0.997 59.137 58.100 0.067 0.000 1.577 86 Y CB 0.258 38.822 38.460 0.173 0.000 1.234 86 Y HN 0.318 nan 8.280 nan 0.000 0.590 87 T N 3.202 117.430 114.554 -0.544 0.000 2.903 87 T HA 0.930 5.282 4.350 0.003 0.000 0.299 87 T C -0.925 173.324 174.700 -0.752 0.000 1.093 87 T CA -0.459 61.371 62.100 -0.451 0.000 1.002 87 T CB 1.736 70.479 68.868 -0.207 0.000 1.127 87 T HN 1.015 nan 8.240 nan 0.000 0.488 88 A N 0.771 123.363 122.820 -0.381 0.000 2.594 88 A HA 0.805 5.127 4.320 0.003 0.000 0.291 88 A C -0.541 176.994 177.584 -0.081 0.000 1.105 88 A CA -1.017 50.884 52.037 -0.228 0.000 0.694 88 A CB 1.456 20.403 19.000 -0.088 0.000 1.291 88 A HN 0.856 nan 8.150 nan 0.000 0.410 89 T N 2.259 116.782 114.554 -0.052 0.000 3.154 89 T HA 0.383 4.735 4.350 0.003 0.000 0.381 89 T C -0.159 174.541 174.700 -0.000 0.000 1.368 89 T CA -0.193 61.894 62.100 -0.022 0.000 1.155 89 T CB -0.492 68.359 68.868 -0.028 0.000 1.120 89 T HN 0.663 nan 8.240 nan 0.000 0.570 90 N N 0.000 118.711 118.700 0.018 0.000 1.763 90 N HA 0.000 4.742 4.740 0.003 0.000 0.220 90 N CA 0.000 53.066 53.050 0.027 0.000 0.885 90 N CB 0.000 38.515 38.487 0.047 0.000 1.341 90 N HN 0.000 nan 8.380 nan 0.000 0.667