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 3ab5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYKIQLVNQK EGIDVTIQCA GDQYILDAAE EQGVDLPYSC RAGACSTCAG DATA SEQUENCE KLVKGSVDQS DQSFLDEDQI SKGFILTCVA YPTSDCVIQT HQEEALY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.120 176.300 -0.300 0.000 1.140 1 M CA 0.000 55.164 55.300 -0.226 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 Y N 0.839 121.144 120.300 0.009 0.000 2.320 2 Y HA 0.434 4.987 4.550 0.006 0.000 0.324 2 Y C 0.098 176.007 175.900 0.016 0.000 1.190 2 Y CA -0.275 57.833 58.100 0.014 0.000 1.215 2 Y CB 0.859 39.332 38.460 0.022 0.000 1.221 2 Y HN 0.318 nan 8.280 nan 0.000 0.486 3 K N 3.852 124.346 120.400 0.156 0.000 2.227 3 K HA 0.427 4.750 4.320 0.005 0.000 0.280 3 K C -1.185 175.476 176.600 0.102 0.000 1.041 3 K CA -0.384 55.961 56.287 0.098 0.000 0.905 3 K CB 0.813 33.351 32.500 0.063 0.000 1.068 3 K HN 0.426 nan 8.250 nan 0.000 0.470 4 I N 3.479 124.098 120.570 0.082 0.000 2.420 4 I HA 0.146 4.319 4.170 0.005 0.000 0.282 4 I C -0.182 175.965 176.117 0.050 0.000 1.019 4 I CA -0.457 60.883 61.300 0.066 0.000 1.130 4 I CB 1.296 39.336 38.000 0.067 0.000 1.262 4 I HN 0.660 nan 8.210 nan 0.000 0.454 5 Q N 6.565 126.390 119.800 0.042 0.000 2.279 5 Q HA 0.561 4.904 4.340 0.005 0.000 0.256 5 Q C -1.516 174.506 176.000 0.036 0.000 0.937 5 Q CA -0.405 55.419 55.803 0.036 0.000 0.933 5 Q CB 1.233 29.989 28.738 0.030 0.000 1.189 5 Q HN 0.587 nan 8.270 nan 0.000 0.417 6 L N 4.413 125.660 121.223 0.041 0.000 2.313 6 L HA 0.635 4.978 4.340 0.005 0.000 0.283 6 L C -1.004 175.897 176.870 0.050 0.000 1.013 6 L CA -0.922 53.947 54.840 0.049 0.000 0.816 6 L CB 1.897 43.990 42.059 0.057 0.000 1.236 6 L HN 0.406 nan 8.230 nan 0.000 0.419 7 V N 2.497 122.443 119.914 0.054 0.000 2.760 7 V HA 0.557 4.680 4.120 0.005 0.000 0.309 7 V C -0.728 175.401 176.094 0.058 0.000 1.077 7 V CA -0.673 61.655 62.300 0.046 0.000 0.910 7 V CB 2.224 34.066 31.823 0.031 0.000 1.008 7 V HN 0.810 nan 8.190 nan 0.000 0.424 8 N N 2.628 121.351 118.700 0.038 0.000 2.752 8 N HA 0.209 4.952 4.740 0.005 0.000 0.268 8 N C 0.277 175.776 175.510 -0.020 0.000 1.190 8 N CA -0.289 52.769 53.050 0.014 0.000 0.897 8 N CB 2.367 40.858 38.487 0.007 0.000 1.515 8 N HN 0.749 nan 8.380 nan 0.000 0.567 9 Q N 1.586 121.378 119.800 -0.013 0.000 2.119 9 Q HA -0.096 4.248 4.340 0.005 0.000 0.201 9 Q C 1.593 177.573 176.000 -0.035 0.000 0.972 9 Q CA 1.305 57.098 55.803 -0.017 0.000 0.847 9 Q CB 0.283 29.017 28.738 -0.007 0.000 0.903 9 Q HN 0.557 nan 8.270 nan 0.000 0.433 10 K N 0.864 121.235 120.400 -0.048 0.000 2.057 10 K HA -0.161 4.163 4.320 0.005 0.000 0.207 10 K C 1.382 177.925 176.600 -0.095 0.000 1.049 10 K CA 1.139 57.387 56.287 -0.064 0.000 0.931 10 K CB 0.248 32.710 32.500 -0.064 0.000 0.714 10 K HN 0.055 nan 8.250 nan 0.000 0.440 11 E N -0.575 119.533 120.200 -0.153 0.000 2.489 11 E HA 0.027 4.380 4.350 0.005 0.000 0.193 11 E C 0.687 177.234 176.600 -0.088 0.000 1.057 11 E CA 0.714 57.004 56.400 -0.182 0.000 0.866 11 E CB 0.664 30.127 29.700 -0.394 0.000 0.916 11 E HN 0.603 nan 8.360 nan 0.000 0.500 12 G N 2.007 110.774 108.800 -0.056 0.000 2.176 12 G HA2 -0.289 3.674 3.960 0.005 0.000 0.252 12 G HA3 -0.289 3.674 3.960 0.005 0.000 0.252 12 G C 0.241 175.137 174.900 -0.007 0.000 1.024 12 G CA 0.151 45.236 45.100 -0.024 0.000 0.755 12 G HN 0.268 nan 8.290 nan 0.000 0.507 13 I N 0.713 121.282 120.570 -0.002 0.000 2.331 13 I HA 0.472 4.645 4.170 0.005 0.000 0.292 13 I C -0.448 175.684 176.117 0.027 0.000 0.998 13 I CA -0.455 60.861 61.300 0.027 0.000 1.267 13 I CB 1.656 39.690 38.000 0.058 0.000 1.386 13 I HN 0.050 nan 8.210 nan 0.000 0.476 14 D N 6.377 126.794 120.400 0.027 0.000 2.318 14 D HA 0.348 4.992 4.640 0.005 0.000 0.233 14 D C -1.759 174.556 176.300 0.026 0.000 1.348 14 D CA -0.022 53.993 54.000 0.025 0.000 0.983 14 D CB 1.597 42.408 40.800 0.018 0.000 1.416 14 D HN 0.253 nan 8.370 nan 0.000 0.558 15 V N 2.391 122.324 119.914 0.032 0.000 2.969 15 V HA 0.659 4.782 4.120 0.005 0.000 0.304 15 V C -1.179 174.935 176.094 0.033 0.000 1.192 15 V CA -0.212 62.106 62.300 0.031 0.000 0.962 15 V CB 2.362 34.205 31.823 0.034 0.000 1.045 15 V HN 0.445 nan 8.190 nan 0.000 0.428 16 T N 7.619 122.192 114.554 0.031 0.000 2.792 16 T HA 0.675 5.028 4.350 0.005 0.000 0.280 16 T C -0.305 174.416 174.700 0.034 0.000 0.990 16 T CA -0.115 62.005 62.100 0.033 0.000 0.960 16 T CB 0.873 69.758 68.868 0.030 0.000 0.939 16 T HN 0.822 nan 8.240 nan 0.000 0.439 17 I N -0.122 120.472 120.570 0.041 0.000 2.957 17 I HA 0.671 4.844 4.170 0.005 0.000 0.310 17 I C -0.567 175.580 176.117 0.050 0.000 1.063 17 I CA -1.305 60.020 61.300 0.041 0.000 1.033 17 I CB 1.627 39.653 38.000 0.043 0.000 1.230 17 I HN 0.202 nan 8.210 nan 0.000 0.447 18 Q N 2.162 121.989 119.800 0.046 0.000 2.235 18 Q HA 0.403 4.746 4.340 0.005 0.000 0.250 18 Q C -1.090 174.953 176.000 0.072 0.000 0.909 18 Q CA -0.292 55.543 55.803 0.054 0.000 0.910 18 Q CB 2.038 30.794 28.738 0.030 0.000 1.223 18 Q HN 0.808 nan 8.270 nan 0.000 0.432 19 C N 1.552 120.920 119.300 0.113 0.000 2.551 19 C HA 0.734 5.197 4.460 0.005 0.000 0.332 19 C C -0.024 175.082 174.990 0.193 0.000 1.139 19 C CA -0.461 58.637 59.018 0.132 0.000 1.328 19 C CB 0.505 28.329 27.740 0.140 0.000 1.903 19 C HN 0.920 nan 8.230 nan 0.000 0.459 20 A N 3.687 126.589 122.820 0.136 0.000 2.425 20 A HA 0.476 4.800 4.320 0.005 0.000 0.242 20 A C 1.443 179.158 177.584 0.218 0.000 1.077 20 A CA 0.608 52.727 52.037 0.137 0.000 0.781 20 A CB 0.100 19.129 19.000 0.049 0.000 1.020 20 A HN 1.745 nan 8.150 nan 0.000 0.494 21 G N 0.022 108.987 108.800 0.276 0.000 2.535 21 G HA2 -0.112 3.852 3.960 0.005 0.000 0.218 21 G HA3 -0.112 3.852 3.960 0.005 0.000 0.218 21 G C 0.458 175.276 174.900 -0.137 0.000 1.122 21 G CA 1.215 46.437 45.100 0.203 0.000 0.769 21 G HN 0.880 nan 8.290 nan 0.000 0.549 22 D N -1.288 119.018 120.400 -0.156 0.000 2.462 22 D HA 0.117 4.760 4.640 0.005 0.000 0.221 22 D C 0.539 176.783 176.300 -0.093 0.000 1.173 22 D CA -0.319 53.461 54.000 -0.365 0.000 0.831 22 D CB -0.056 40.595 40.800 -0.248 0.000 1.001 22 D HN 0.343 nan 8.370 nan 0.000 0.499 23 Q N 0.052 119.903 119.800 0.084 0.000 2.365 23 Q HA 0.324 4.668 4.340 0.005 0.000 0.269 23 Q C -1.166 174.914 176.000 0.134 0.000 1.061 23 Q CA -0.874 54.976 55.803 0.079 0.000 0.816 23 Q CB 1.420 30.190 28.738 0.054 0.000 1.325 23 Q HN -0.020 nan 8.270 nan 0.000 0.446 24 Y N 2.416 122.763 120.300 0.080 0.000 2.397 24 Y HA 0.020 4.573 4.550 0.005 0.000 0.335 24 Y C 1.424 177.304 175.900 -0.034 0.000 1.213 24 Y CA 0.067 58.106 58.100 -0.102 0.000 1.391 24 Y CB 0.332 38.650 38.460 -0.236 0.000 1.293 24 Y HN 0.672 nan 8.280 nan 0.000 0.557 25 I N 1.119 121.773 120.570 0.140 0.000 2.151 25 I HA -0.340 3.834 4.170 0.005 0.000 0.243 25 I C 2.255 178.399 176.117 0.045 0.000 1.080 25 I CA 1.377 62.722 61.300 0.075 0.000 1.339 25 I CB -0.287 37.742 38.000 0.048 0.000 1.039 25 I HN 0.646 nan 8.210 nan 0.000 0.409 26 L N 0.755 121.986 121.223 0.014 0.000 2.042 26 L HA -0.262 4.081 4.340 0.005 0.000 0.210 26 L C 1.978 178.828 176.870 -0.032 0.000 1.076 26 L CA 2.064 56.886 54.840 -0.029 0.000 0.749 26 L CB -0.784 41.219 42.059 -0.093 0.000 0.893 26 L HN 0.199 nan 8.230 nan 0.000 0.432 27 D N -0.159 120.240 120.400 -0.002 0.000 2.117 27 D HA -0.115 4.528 4.640 0.005 0.000 0.198 27 D C 2.194 178.501 176.300 0.011 0.000 0.982 27 D CA 1.474 55.468 54.000 -0.010 0.000 0.828 27 D CB -0.162 40.661 40.800 0.038 0.000 0.967 27 D HN 0.521 nan 8.370 nan 0.000 0.464 28 A N 1.245 124.087 122.820 0.037 0.000 1.902 28 A HA -0.060 4.263 4.320 0.005 0.000 0.217 28 A C 2.334 179.937 177.584 0.032 0.000 1.181 28 A CA 2.198 54.258 52.037 0.039 0.000 0.623 28 A CB -0.682 18.352 19.000 0.057 0.000 0.818 28 A HN 0.233 nan 8.150 nan 0.000 0.443 29 A N -0.321 122.517 122.820 0.031 0.000 1.877 29 A HA -0.172 4.151 4.320 0.005 0.000 0.216 29 A C 1.958 179.560 177.584 0.029 0.000 1.186 29 A CA 1.706 53.762 52.037 0.033 0.000 0.620 29 A CB -0.483 18.538 19.000 0.035 0.000 0.822 29 A HN 0.478 nan 8.150 nan 0.000 0.443 30 E N -0.488 119.722 120.200 0.016 0.000 2.110 30 E HA -0.201 4.152 4.350 0.005 0.000 0.193 30 E C 1.930 178.541 176.600 0.018 0.000 0.988 30 E CA 1.233 57.645 56.400 0.019 0.000 0.804 30 E CB -0.311 29.380 29.700 -0.016 0.000 0.745 30 E HN 0.842 nan 8.360 nan 0.000 0.458 31 E N 0.806 121.013 120.200 0.012 0.000 2.110 31 E HA -0.183 4.170 4.350 0.005 0.000 0.193 31 E C 1.483 178.095 176.600 0.020 0.000 0.988 31 E CA 0.838 57.247 56.400 0.014 0.000 0.804 31 E CB 0.125 29.833 29.700 0.013 0.000 0.745 31 E HN 0.245 nan 8.360 nan 0.000 0.458 32 Q N -1.321 118.493 119.800 0.024 0.000 2.403 32 Q HA 0.118 4.462 4.340 0.005 0.000 0.203 32 Q C 0.786 176.802 176.000 0.028 0.000 0.932 32 Q CA 0.395 56.213 55.803 0.025 0.000 0.945 32 Q CB 1.000 29.755 28.738 0.027 0.000 1.045 32 Q HN 0.457 nan 8.270 nan 0.000 0.511 33 G N 0.090 108.909 108.800 0.031 0.000 2.176 33 G HA2 -0.228 3.735 3.960 0.005 0.000 0.232 33 G HA3 -0.228 3.735 3.960 0.005 0.000 0.232 33 G C 0.129 175.055 174.900 0.042 0.000 0.986 33 G CA -0.096 45.024 45.100 0.034 0.000 0.643 33 G HN 0.200 nan 8.290 nan 0.000 0.522 34 V N 1.326 121.268 119.914 0.047 0.000 2.530 34 V HA 0.465 4.588 4.120 0.005 0.000 0.282 34 V C 0.278 176.416 176.094 0.074 0.000 1.048 34 V CA -0.105 62.229 62.300 0.058 0.000 0.997 34 V CB 1.739 33.596 31.823 0.057 0.000 0.987 34 V HN 0.320 nan 8.190 nan 0.000 0.477 35 D N 5.212 125.664 120.400 0.087 0.000 2.456 35 D HA 0.414 5.057 4.640 0.005 0.000 0.219 35 D C -0.553 175.822 176.300 0.125 0.000 1.126 35 D CA -0.036 54.025 54.000 0.102 0.000 0.890 35 D CB 0.331 41.183 40.800 0.087 0.000 1.025 35 D HN 0.401 nan 8.370 nan 0.000 0.511 36 L N 4.449 125.734 121.223 0.105 0.000 2.330 36 L HA 0.578 4.921 4.340 0.005 0.000 0.271 36 L C -1.984 174.896 176.870 0.017 0.000 1.013 36 L CA -2.032 52.819 54.840 0.019 0.000 0.816 36 L CB 2.169 44.235 42.059 0.012 0.000 1.287 36 L HN 0.252 nan 8.230 nan 0.000 0.435 37 P HA 0.295 nan 4.420 nan 0.000 0.279 37 P C -1.751 175.555 177.300 0.011 0.000 1.239 37 P CA -0.039 62.979 63.100 -0.137 0.000 0.789 37 P CB 0.921 32.482 31.700 -0.232 0.000 0.933 38 Y N -1.229 119.010 120.300 -0.101 0.000 2.677 38 Y HA 0.558 5.111 4.550 0.004 0.000 0.334 38 Y C 0.041 175.892 175.900 -0.082 0.000 1.196 38 Y CA -0.650 57.391 58.100 -0.098 0.000 1.059 38 Y CB 0.262 38.670 38.460 -0.088 0.000 1.315 38 Y HN 0.426 nan 8.280 nan 0.000 0.455 39 S N -0.332 115.382 115.700 0.024 0.000 4.403 39 S HA 0.008 4.481 4.470 0.005 0.000 0.183 39 S C 1.571 176.207 174.600 0.060 0.000 1.070 39 S CA 0.531 58.711 58.200 -0.034 0.000 1.145 39 S CB -0.300 62.847 63.200 -0.088 0.000 1.585 39 S HN 1.449 nan 8.310 nan 0.000 0.634 40 C N 2.216 121.522 119.300 0.011 0.000 2.450 40 C HA 0.433 4.897 4.460 0.005 0.000 0.279 40 C C 1.691 176.686 174.990 0.010 0.000 1.335 40 C CA 0.786 59.806 59.018 0.002 0.000 1.749 40 C CB -1.712 26.007 27.740 -0.035 0.000 1.963 40 C HN 0.759 nan 8.230 nan 0.000 0.501 41 R N -0.431 120.073 120.500 0.008 0.000 3.758 41 R HA -0.227 4.116 4.340 0.005 0.000 0.299 41 R C 0.642 176.877 176.300 -0.109 0.000 1.182 41 R CA 0.652 56.715 56.100 -0.062 0.000 0.809 41 R CB -1.496 28.763 30.300 -0.068 0.000 1.249 41 R HN 0.883 nan 8.270 nan 0.000 0.497 42 A N -1.256 121.505 122.820 -0.098 0.000 2.628 42 A HA 0.495 4.818 4.320 0.005 0.000 0.267 42 A C 1.137 178.660 177.584 -0.103 0.000 1.159 42 A CA 0.867 52.845 52.037 -0.097 0.000 0.972 42 A CB 0.957 19.929 19.000 -0.046 0.000 1.211 42 A HN 0.868 nan 8.150 nan 0.000 0.576 43 G N -1.366 107.362 108.800 -0.119 0.000 2.136 43 G HA2 0.054 4.018 3.960 0.005 0.000 0.242 43 G HA3 0.054 4.018 3.960 0.005 0.000 0.242 43 G C 0.741 175.632 174.900 -0.014 0.000 0.989 43 G CA 0.475 45.522 45.100 -0.089 0.000 0.682 43 G HN 1.678 nan 8.290 nan 0.000 0.522 44 A N -0.969 121.835 122.820 -0.027 0.000 2.535 44 A HA 0.687 5.010 4.320 0.005 0.000 0.273 44 A C 1.164 178.722 177.584 -0.043 0.000 1.267 44 A CA 1.322 53.388 52.037 0.048 0.000 0.940 44 A CB -0.444 18.579 19.000 0.039 0.000 1.101 44 A HN 2.057 nan 8.150 nan 0.000 0.521 45 C N -2.843 116.245 119.300 -0.353 0.000 3.311 45 C HA 0.793 5.256 4.460 0.005 0.000 0.366 45 C C 1.012 175.336 174.990 -1.110 0.000 1.694 45 C CA 0.336 58.873 59.018 -0.801 0.000 1.244 45 C CB 1.131 28.652 27.740 -0.365 0.000 2.038 45 C HN 0.565 nan 8.230 nan 0.000 0.436 46 S N -1.129 114.016 115.700 -0.926 0.000 2.650 46 S HA 0.144 4.617 4.470 0.005 0.000 0.240 46 S C 0.845 175.314 174.600 -0.217 0.000 1.007 46 S CA 0.633 58.524 58.200 -0.514 0.000 0.984 46 S CB -0.425 62.599 63.200 -0.293 0.000 0.910 46 S HN 0.885 nan 8.310 nan 0.000 0.509 47 T N 2.360 116.790 114.554 -0.205 0.000 2.720 47 T HA -0.142 4.212 4.350 0.005 0.000 0.268 47 T C 1.902 176.544 174.700 -0.097 0.000 1.037 47 T CA 1.792 63.816 62.100 -0.128 0.000 1.144 47 T CB -0.810 67.986 68.868 -0.119 0.000 0.864 47 T HN 0.894 nan 8.240 nan 0.000 0.444 48 C N 1.934 121.183 119.300 -0.086 0.000 2.625 48 C HA 0.785 5.249 4.460 0.005 0.000 0.285 48 C C 1.241 176.203 174.990 -0.046 0.000 1.279 48 C CA -1.786 57.195 59.018 -0.061 0.000 1.698 48 C CB -2.029 25.688 27.740 -0.037 0.000 1.821 48 C HN 0.452 nan 8.230 nan 0.000 0.600 49 A N 1.026 123.832 122.820 -0.024 0.000 2.540 49 A HA 0.534 4.857 4.320 0.005 0.000 0.239 49 A C 0.757 178.397 177.584 0.094 0.000 1.061 49 A CA 0.997 53.067 52.037 0.055 0.000 0.758 49 A CB -0.294 18.750 19.000 0.074 0.000 0.991 49 A HN 1.071 nan 8.150 nan 0.000 0.502 50 G N 0.542 109.423 108.800 0.136 0.000 2.816 50 G HA2 0.603 4.566 3.960 0.005 0.000 0.288 50 G HA3 0.603 4.566 3.960 0.005 0.000 0.288 50 G C -0.972 174.026 174.900 0.164 0.000 1.334 50 G CA -0.662 44.517 45.100 0.132 0.000 0.978 50 G HN 0.772 nan 8.290 nan 0.000 0.493 51 K N 0.399 120.822 120.400 0.039 0.000 2.507 51 K HA 0.432 4.756 4.320 0.005 0.000 0.252 51 K C -0.686 175.839 176.600 -0.125 0.000 0.943 51 K CA -0.640 55.550 56.287 -0.161 0.000 0.808 51 K CB 1.658 33.948 32.500 -0.350 0.000 1.142 51 K HN 0.347 nan 8.250 nan 0.000 0.426 52 L N 4.637 125.777 121.223 -0.138 0.000 2.462 52 L HA 0.020 4.363 4.340 0.005 0.000 0.272 52 L C 1.171 177.980 176.870 -0.102 0.000 1.166 52 L CA -0.232 54.554 54.840 -0.091 0.000 0.880 52 L CB 0.999 43.012 42.059 -0.077 0.000 1.142 52 L HN 0.579 nan 8.230 nan 0.000 0.473 53 V N 2.692 122.568 119.914 -0.064 0.000 2.685 53 V HA 0.029 4.152 4.120 0.005 0.000 0.244 53 V C 0.505 176.576 176.094 -0.037 0.000 1.054 53 V CA 0.976 63.245 62.300 -0.052 0.000 1.076 53 V CB -0.034 31.770 31.823 -0.031 0.000 0.725 53 V HN 0.781 nan 8.190 nan 0.000 0.467 54 K N -0.989 119.395 120.400 -0.026 0.000 2.523 54 K HA 0.570 4.893 4.320 0.005 0.000 0.257 54 K C -0.400 176.193 176.600 -0.011 0.000 0.932 54 K CA 0.325 56.603 56.287 -0.015 0.000 0.812 54 K CB 1.910 34.408 32.500 -0.004 0.000 1.326 54 K HN 0.358 nan 8.250 nan 0.000 0.433 55 G N 0.911 109.705 108.800 -0.009 0.000 2.422 55 G HA2 0.152 4.115 3.960 0.005 0.000 0.607 55 G HA3 0.152 4.115 3.960 0.005 0.000 0.607 55 G C -1.340 173.548 174.900 -0.020 0.000 1.270 55 G CA -0.386 44.709 45.100 -0.008 0.000 0.992 55 G HN 1.348 nan 8.290 nan 0.000 0.499 56 S N -1.795 113.886 115.700 -0.033 0.000 2.556 56 S HA 0.954 5.427 4.470 0.005 0.000 0.271 56 S C -0.412 174.150 174.600 -0.063 0.000 1.135 56 S CA 0.230 58.407 58.200 -0.038 0.000 0.858 56 S CB 1.813 64.997 63.200 -0.027 0.000 1.114 56 S HN 2.432 nan 8.310 nan 0.000 0.468 57 V N -1.398 118.493 119.914 -0.038 0.000 3.130 57 V HA 0.824 4.947 4.120 0.005 0.000 0.310 57 V C -1.609 174.492 176.094 0.011 0.000 1.158 57 V CA -0.853 61.431 62.300 -0.026 0.000 1.029 57 V CB 1.899 33.719 31.823 -0.005 0.000 1.057 57 V HN 1.004 nan 8.190 nan 0.000 0.436 58 D N 2.481 122.916 120.400 0.059 0.000 2.412 58 D HA 0.377 5.020 4.640 0.005 0.000 0.224 58 D C 0.201 176.577 176.300 0.126 0.000 1.093 58 D CA -0.111 53.952 54.000 0.105 0.000 0.850 58 D CB 1.363 42.254 40.800 0.152 0.000 1.046 58 D HN 0.841 nan 8.370 nan 0.000 0.507 59 Q N 1.854 121.694 119.800 0.066 0.000 2.233 59 Q HA 0.173 4.516 4.340 0.005 0.000 0.340 59 Q C 0.311 176.329 176.000 0.029 0.000 0.899 59 Q CA -0.472 55.344 55.803 0.022 0.000 1.139 59 Q CB 0.302 29.038 28.738 -0.004 0.000 1.273 59 Q HN 0.269 nan 8.270 nan 0.000 0.431 60 S N -0.609 115.130 115.700 0.067 0.000 2.474 60 S HA -0.131 4.343 4.470 0.005 0.000 0.235 60 S C 0.885 175.512 174.600 0.045 0.000 0.997 60 S CA 1.027 59.262 58.200 0.057 0.000 0.949 60 S CB -0.076 63.167 63.200 0.071 0.000 0.766 60 S HN 0.348 nan 8.310 nan 0.000 0.517 61 D N 1.752 122.174 120.400 0.036 0.000 2.363 61 D HA 0.033 4.676 4.640 0.005 0.000 0.220 61 D C 0.892 177.184 176.300 -0.013 0.000 0.994 61 D CA 0.414 54.422 54.000 0.013 0.000 0.890 61 D CB -0.278 40.525 40.800 0.003 0.000 0.906 61 D HN 0.825 nan 8.370 nan 0.000 0.530 62 Q N 0.431 120.221 119.800 -0.017 0.000 2.392 62 Q HA 0.184 4.528 4.340 0.005 0.000 0.262 62 Q C 0.516 176.536 176.000 0.033 0.000 1.003 62 Q CA 0.137 55.940 55.803 -0.001 0.000 0.888 62 Q CB 0.891 29.635 28.738 0.009 0.000 1.260 62 Q HN -0.084 nan 8.270 nan 0.000 0.435 63 S N 0.835 116.575 115.700 0.068 0.000 3.009 63 S HA 0.231 4.704 4.470 0.005 0.000 0.254 63 S C 0.047 174.714 174.600 0.110 0.000 1.004 63 S CA -0.462 57.779 58.200 0.068 0.000 1.119 63 S CB -0.298 62.934 63.200 0.053 0.000 1.075 63 S HN 0.655 nan 8.310 nan 0.000 0.618 64 F N 1.857 121.790 119.950 -0.030 0.000 2.557 64 F HA 0.543 5.072 4.527 0.003 0.000 0.278 64 F C 0.111 175.884 175.800 -0.044 0.000 1.051 64 F CA -0.322 57.657 58.000 -0.035 0.000 1.357 64 F CB 0.285 39.265 39.000 -0.033 0.000 1.104 64 F HN 0.046 nan 8.300 nan 0.000 0.654 65 L N 2.559 123.850 121.223 0.113 0.000 2.367 65 L HA 0.181 4.524 4.340 0.005 0.000 0.275 65 L C -0.180 176.654 176.870 -0.061 0.000 1.129 65 L CA -0.681 54.176 54.840 0.030 0.000 0.839 65 L CB 0.238 42.369 42.059 0.119 0.000 1.133 65 L HN 0.265 nan 8.230 nan 0.000 0.453 66 D N 1.078 121.413 120.400 -0.110 0.000 2.433 66 D HA 0.046 4.689 4.640 0.005 0.000 0.255 66 D C 0.646 176.928 176.300 -0.029 0.000 1.226 66 D CA -0.436 53.511 54.000 -0.088 0.000 1.015 66 D CB 0.620 41.348 40.800 -0.121 0.000 1.091 66 D HN 0.498 nan 8.370 nan 0.000 0.527 67 E N -0.910 119.275 120.200 -0.024 0.000 2.150 67 E HA -0.131 4.222 4.350 0.005 0.000 0.193 67 E C 1.105 177.714 176.600 0.015 0.000 0.985 67 E CA 0.920 57.319 56.400 -0.001 0.000 0.814 67 E CB -0.010 29.686 29.700 -0.006 0.000 0.752 67 E HN 0.446 nan 8.360 nan 0.000 0.466 68 D N 0.987 121.391 120.400 0.008 0.000 2.117 68 D HA -0.134 4.509 4.640 0.005 0.000 0.198 68 D C 1.949 178.298 176.300 0.082 0.000 0.982 68 D CA 0.936 54.953 54.000 0.029 0.000 0.828 68 D CB -0.124 40.682 40.800 0.010 0.000 0.967 68 D HN 0.218 nan 8.370 nan 0.000 0.464 69 Q N 0.147 119.995 119.800 0.081 0.000 2.050 69 Q HA -0.111 4.233 4.340 0.005 0.000 0.202 69 Q C 2.349 178.513 176.000 0.274 0.000 0.980 69 Q CA 0.774 56.701 55.803 0.207 0.000 0.840 69 Q CB 0.080 28.858 28.738 0.066 0.000 0.898 69 Q HN 0.269 nan 8.270 nan 0.000 0.424 70 I N 0.973 121.629 120.570 0.142 0.000 2.163 70 I HA -0.270 3.903 4.170 0.005 0.000 0.243 70 I C 2.621 178.777 176.117 0.066 0.000 1.085 70 I CA 1.784 63.146 61.300 0.103 0.000 1.347 70 I CB -1.482 36.554 38.000 0.061 0.000 1.044 70 I HN 0.288 nan 8.210 nan 0.000 0.408 71 S N 1.075 116.808 115.700 0.056 0.000 2.383 71 S HA -0.216 4.257 4.470 0.005 0.000 0.229 71 S C 1.874 176.480 174.600 0.010 0.000 1.030 71 S CA 1.114 59.330 58.200 0.027 0.000 1.002 71 S CB -0.491 62.725 63.200 0.026 0.000 0.829 71 S HN 0.438 nan 8.310 nan 0.000 0.467 72 K N 0.707 121.128 120.400 0.036 0.000 2.439 72 K HA 0.188 4.511 4.320 0.005 0.000 0.197 72 K C 1.397 177.859 176.600 -0.230 0.000 1.041 72 K CA 0.501 56.762 56.287 -0.044 0.000 0.970 72 K CB -0.274 32.273 32.500 0.079 0.000 0.773 72 K HN 0.651 nan 8.250 nan 0.000 0.479 73 G N 0.380 109.068 108.800 -0.186 0.000 2.184 73 G HA2 -0.208 3.755 3.960 0.005 0.000 0.206 73 G HA3 -0.208 3.755 3.960 0.005 0.000 0.206 73 G C -0.090 174.636 174.900 -0.291 0.000 0.995 73 G CA -0.681 44.272 45.100 -0.245 0.000 0.651 73 G HN 0.095 nan 8.290 nan 0.000 0.511 74 F N 1.555 121.513 119.950 0.014 0.000 2.459 74 F HA 0.635 5.165 4.527 0.006 0.000 0.346 74 F C 1.215 177.024 175.800 0.015 0.000 1.128 74 F CA 0.098 58.109 58.000 0.019 0.000 1.268 74 F CB 0.696 39.713 39.000 0.028 0.000 1.161 74 F HN 0.325 nan 8.300 nan 0.000 0.583 75 I N 0.508 121.197 120.570 0.199 0.000 2.865 75 I HA 0.533 4.706 4.170 0.005 0.000 0.302 75 I C -1.590 174.577 176.117 0.084 0.000 1.140 75 I CA -1.123 60.238 61.300 0.102 0.000 1.021 75 I CB 2.332 40.355 38.000 0.039 0.000 1.233 75 I HN 0.288 nan 8.210 nan 0.000 0.427 76 L N 3.905 125.144 121.223 0.027 0.000 2.270 76 L HA 0.281 4.624 4.340 0.005 0.000 0.286 76 L C 1.501 178.323 176.870 -0.080 0.000 1.059 76 L CA -0.461 54.360 54.840 -0.031 0.000 0.839 76 L CB 1.245 43.272 42.059 -0.053 0.000 1.221 76 L HN 0.913 nan 8.230 nan 0.000 0.431 77 T N -2.921 111.596 114.554 -0.061 0.000 2.897 77 T HA -0.206 4.147 4.350 0.005 0.000 0.271 77 T C 1.721 176.337 174.700 -0.139 0.000 1.084 77 T CA 1.219 63.277 62.100 -0.070 0.000 1.123 77 T CB -0.485 68.362 68.868 -0.035 0.000 0.865 77 T HN 0.829 nan 8.240 nan 0.000 0.496 78 C N 1.439 120.622 119.300 -0.195 0.000 2.472 78 C HA 0.418 4.881 4.460 0.005 0.000 0.278 78 C C 1.955 176.548 174.990 -0.661 0.000 1.447 78 C CA -0.070 58.763 59.018 -0.309 0.000 1.773 78 C CB -1.597 26.000 27.740 -0.238 0.000 1.793 78 C HN 0.583 nan 8.230 nan 0.000 0.544 79 V N -2.474 117.029 119.914 -0.685 0.000 3.199 79 V HA 0.662 4.785 4.120 0.005 0.000 0.331 79 V C 0.552 176.291 176.094 -0.591 0.000 1.446 79 V CA 0.354 62.003 62.300 -1.086 0.000 1.120 79 V CB -0.954 30.500 31.823 -0.615 0.000 1.051 79 V HN 0.518 nan 8.190 nan 0.000 0.495 80 A N 0.470 123.124 122.820 -0.276 0.000 2.253 80 A HA 0.793 5.116 4.320 0.005 0.000 0.316 80 A C -0.921 176.727 177.584 0.106 0.000 1.327 80 A CA -0.361 51.649 52.037 -0.044 0.000 0.917 80 A CB 0.070 19.053 19.000 -0.028 0.000 1.162 80 A HN 0.405 nan 8.150 nan 0.000 0.535 81 Y N 3.906 124.327 120.300 0.202 0.000 2.316 81 Y HA 0.353 4.906 4.550 0.005 0.000 0.331 81 Y C -1.778 174.076 175.900 -0.077 0.000 1.083 81 Y CA -2.273 55.867 58.100 0.065 0.000 1.206 81 Y CB 0.724 39.187 38.460 0.006 0.000 1.195 81 Y HN 0.506 nan 8.280 nan 0.000 0.497 82 P HA 0.058 nan 4.420 nan 0.000 0.271 82 P C 0.261 177.174 177.300 -0.645 0.000 1.218 82 P CA -0.113 62.803 63.100 -0.307 0.000 0.780 82 P CB 1.222 32.721 31.700 -0.335 0.000 0.901 83 T N -2.332 111.890 114.554 -0.553 0.000 3.043 83 T HA 0.284 4.637 4.350 0.005 0.000 0.272 83 T C 0.484 174.989 174.700 -0.325 0.000 0.990 83 T CA -0.116 61.698 62.100 -0.477 0.000 0.897 83 T CB -0.346 68.430 68.868 -0.154 0.000 1.111 83 T HN 0.603 nan 8.240 nan 0.000 0.529 84 S N -0.146 115.359 115.700 -0.326 0.000 2.643 84 S HA 0.541 5.015 4.470 0.005 0.000 0.270 84 S C -1.984 172.713 174.600 0.161 0.000 1.166 84 S CA -0.971 57.279 58.200 0.085 0.000 0.815 84 S CB 1.013 64.246 63.200 0.055 0.000 1.139 84 S HN 0.023 nan 8.310 nan 0.000 0.472 85 D N 0.554 121.096 120.400 0.237 0.000 2.443 85 D HA 0.442 5.085 4.640 0.005 0.000 0.239 85 D C -0.372 175.973 176.300 0.074 0.000 1.136 85 D CA 0.317 54.411 54.000 0.157 0.000 0.879 85 D CB 0.456 41.324 40.800 0.114 0.000 1.195 85 D HN 0.658 nan 8.370 nan 0.000 0.443 86 C N 1.215 120.549 119.300 0.057 0.000 2.889 86 C HA 0.586 5.049 4.460 0.005 0.000 0.307 86 C C -0.292 174.714 174.990 0.026 0.000 1.251 86 C CA -0.742 58.291 59.018 0.026 0.000 1.593 86 C CB 2.053 29.799 27.740 0.009 0.000 2.104 86 C HN 0.316 nan 8.230 nan 0.000 0.476 87 V N 2.837 122.759 119.914 0.013 0.000 2.444 87 V HA 0.570 4.694 4.120 0.005 0.000 0.294 87 V C -0.521 175.575 176.094 0.003 0.000 1.022 87 V CA -0.139 62.168 62.300 0.012 0.000 0.850 87 V CB 1.291 33.118 31.823 0.008 0.000 0.992 87 V HN 0.699 nan 8.190 nan 0.000 0.426 88 I N 3.996 124.573 120.570 0.012 0.000 2.498 88 I HA 0.406 4.580 4.170 0.005 0.000 0.290 88 I C -0.173 175.959 176.117 0.026 0.000 1.032 88 I CA -0.523 60.783 61.300 0.010 0.000 1.073 88 I CB 2.302 40.313 38.000 0.018 0.000 1.251 88 I HN 0.549 nan 8.210 nan 0.000 0.426 89 Q N 4.383 124.197 119.800 0.023 0.000 2.288 89 Q HA 0.304 4.647 4.340 0.005 0.000 0.258 89 Q C 0.021 176.075 176.000 0.090 0.000 0.957 89 Q CA -0.409 55.426 55.803 0.054 0.000 0.919 89 Q CB 1.518 30.281 28.738 0.042 0.000 1.185 89 Q HN 0.707 nan 8.270 nan 0.000 0.408 90 T N -1.256 113.379 114.554 0.135 0.000 2.881 90 T HA 0.247 4.600 4.350 0.005 0.000 0.278 90 T C -0.133 174.736 174.700 0.282 0.000 0.982 90 T CA -0.581 61.624 62.100 0.176 0.000 0.989 90 T CB 0.513 69.516 68.868 0.225 0.000 1.058 90 T HN 0.842 nan 8.240 nan 0.000 0.529 91 H N -0.368 118.738 119.070 0.059 0.000 2.819 91 H HA -0.088 4.471 4.556 0.004 0.000 0.315 91 H C 0.385 175.758 175.328 0.075 0.000 1.242 91 H CA 0.633 56.712 56.048 0.052 0.000 1.157 91 H CB -1.827 27.955 29.762 0.035 0.000 1.451 91 H HN 0.478 nan 8.280 nan 0.000 0.430 92 Q N -0.050 119.864 119.800 0.190 0.000 2.220 92 Q HA 0.051 4.394 4.340 0.005 0.000 0.205 92 Q C 1.873 177.980 176.000 0.179 0.000 0.865 92 Q CA 0.344 56.285 55.803 0.231 0.000 0.960 92 Q CB 0.541 29.489 28.738 0.350 0.000 1.097 92 Q HN 0.767 nan 8.270 nan 0.000 0.493 93 E N 1.663 121.934 120.200 0.118 0.000 2.097 93 E HA -0.262 4.091 4.350 0.005 0.000 0.196 93 E C 1.618 178.318 176.600 0.165 0.000 1.000 93 E CA 1.290 57.756 56.400 0.111 0.000 0.804 93 E CB 0.222 29.963 29.700 0.068 0.000 0.740 93 E HN 0.428 nan 8.360 nan 0.000 0.454 94 E N -0.161 120.112 120.200 0.122 0.000 2.118 94 E HA -0.214 4.139 4.350 0.005 0.000 0.195 94 E C 1.805 178.487 176.600 0.137 0.000 0.992 94 E CA 1.014 57.491 56.400 0.128 0.000 0.804 94 E CB -0.174 29.571 29.700 0.075 0.000 0.741 94 E HN 0.350 nan 8.360 nan 0.000 0.458 95 A N 0.627 123.514 122.820 0.110 0.000 2.121 95 A HA -0.074 4.249 4.320 0.005 0.000 0.218 95 A C 2.025 179.545 177.584 -0.107 0.000 1.154 95 A CA 0.656 52.755 52.037 0.102 0.000 0.679 95 A CB -0.358 18.816 19.000 0.290 0.000 0.795 95 A HN 0.310 nan 8.150 nan 0.000 0.458 96 L N -2.097 118.979 121.223 -0.246 0.000 2.341 96 L HA 0.050 4.393 4.340 0.005 0.000 0.214 96 L C 0.612 177.297 176.870 -0.309 0.000 1.115 96 L CA 0.283 54.858 54.840 -0.441 0.000 0.820 96 L CB -0.283 41.479 42.059 -0.495 0.000 0.944 96 L HN 0.412 nan 8.230 nan 0.000 0.452 97 Y N 0.000 120.245 120.300 -0.091 0.000 2.660 97 Y HA 0.000 4.553 4.550 0.004 0.000 0.201 97 Y CA 0.000 58.074 58.100 -0.044 0.000 1.940 97 Y CB 0.000 38.445 38.460 -0.025 0.000 1.050 97 Y HN 0.000 nan 8.280 nan 0.000 0.758