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 2hgj_1_W DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGLI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.506 174.700 -0.323 0.000 1.109 3 T CA 0.000 61.821 62.100 -0.465 0.000 1.349 3 T CB 0.000 68.765 68.868 -0.172 0.000 0.612 4 A N 1.635 124.273 122.820 -0.304 0.000 2.822 4 A HA -0.168 4.152 4.320 -0.000 0.000 0.287 4 A C -0.044 177.536 177.584 -0.007 0.000 1.479 4 A CA 1.544 53.510 52.037 -0.119 0.000 0.779 4 A CB -2.456 16.515 19.000 -0.048 0.000 1.022 4 A HN 1.750 nan 8.150 nan 0.000 0.532 5 Y N -1.503 118.793 120.300 -0.007 0.000 2.836 5 Y HA 0.462 5.012 4.550 -0.000 0.000 0.359 5 Y C 0.798 176.695 175.900 -0.004 0.000 1.060 5 Y CA -1.678 56.416 58.100 -0.009 0.000 1.161 5 Y CB -0.608 37.844 38.460 -0.014 0.000 1.225 5 Y HN 0.363 nan 8.280 nan 0.000 0.621 6 D N -0.540 119.957 120.400 0.162 0.000 7.473 6 D HA -0.332 4.308 4.640 -0.000 0.000 0.210 6 D C 0.608 176.984 176.300 0.128 0.000 2.038 6 D CA 1.685 55.751 54.000 0.109 0.000 0.668 6 D CB -0.922 39.917 40.800 0.066 0.000 0.663 6 D HN 0.402 nan 8.370 nan 0.000 0.943 7 V N 1.613 121.614 119.914 0.144 0.000 2.703 7 V HA -0.094 4.026 4.120 -0.000 0.000 0.300 7 V C 1.202 177.377 176.094 0.135 0.000 1.063 7 V CA 1.572 63.931 62.300 0.099 0.000 1.240 7 V CB -0.464 31.374 31.823 0.025 0.000 0.845 7 V HN 0.410 nan 8.190 nan 0.000 0.476 8 I N 3.702 124.332 120.570 0.101 0.000 3.439 8 I HA 0.388 4.558 4.170 -0.000 0.000 0.321 8 I C -0.967 175.224 176.117 0.125 0.000 1.435 8 I CA -0.378 61.001 61.300 0.132 0.000 0.914 8 I CB 0.100 38.193 38.000 0.155 0.000 1.807 8 I HN 0.359 nan 8.210 nan 0.000 0.681 9 L N 0.985 122.265 121.223 0.095 0.000 2.502 9 L HA 1.023 5.363 4.340 -0.000 0.000 0.253 9 L C -0.596 176.351 176.870 0.129 0.000 1.070 9 L CA -1.059 53.849 54.840 0.113 0.000 0.871 9 L CB 1.499 43.586 42.059 0.046 0.000 1.487 9 L HN 0.122 nan 8.230 nan 0.000 0.408 10 A N -0.082 122.864 122.820 0.209 0.000 2.442 10 A HA 0.868 5.188 4.320 -0.000 0.000 0.284 10 A C -2.860 174.963 177.584 0.398 0.000 1.058 10 A CA -1.451 50.727 52.037 0.233 0.000 0.738 10 A CB 1.018 20.138 19.000 0.200 0.000 1.242 10 A HN 0.444 nan 8.150 nan 0.000 0.421 11 P HA 0.028 nan 4.420 nan 0.000 0.266 11 P C -0.015 177.601 177.300 0.527 0.000 1.186 11 P CA 0.086 63.437 63.100 0.418 0.000 0.767 11 P CB 0.545 32.373 31.700 0.213 0.000 0.820 12 V N 4.869 124.946 119.914 0.272 0.000 2.326 12 V HA -0.001 4.119 4.120 -0.000 0.000 0.249 12 V C 1.207 177.620 176.094 0.532 0.000 1.114 12 V CA 0.306 62.836 62.300 0.384 0.000 1.028 12 V CB -0.891 30.877 31.823 -0.091 0.000 1.170 12 V HN 0.384 nan 8.190 nan 0.000 0.494 13 L N 3.781 125.364 121.223 0.600 0.000 2.713 13 L HA 0.172 4.512 4.340 -0.000 0.000 0.245 13 L C 1.126 178.407 176.870 0.685 0.000 1.169 13 L CA 0.104 55.268 54.840 0.541 0.000 0.962 13 L CB -0.720 41.537 42.059 0.330 0.000 1.161 13 L HN 0.626 nan 8.230 nan 0.000 0.427 14 S N -1.284 114.820 115.700 0.675 0.000 2.452 14 S HA 0.205 4.675 4.470 -0.000 0.000 0.284 14 S C 0.987 175.519 174.600 -0.114 0.000 1.171 14 S CA -0.606 57.787 58.200 0.322 0.000 1.064 14 S CB 1.965 65.377 63.200 0.354 0.000 0.967 14 S HN 0.373 nan 8.310 nan 0.000 0.484 15 E N 4.930 124.722 120.200 -0.680 0.000 2.094 15 E HA -0.362 3.988 4.350 -0.000 0.000 0.232 15 E C 1.351 177.561 176.600 -0.650 0.000 1.055 15 E CA 2.718 58.430 56.400 -1.146 0.000 0.923 15 E CB -0.684 28.691 29.700 -0.542 0.000 0.815 15 E HN 0.815 nan 8.360 nan 0.000 0.502 16 K N 0.695 120.894 120.400 -0.336 0.000 2.005 16 K HA -0.250 4.070 4.320 -0.000 0.000 0.229 16 K C 2.297 178.702 176.600 -0.324 0.000 1.050 16 K CA 2.272 58.411 56.287 -0.246 0.000 0.994 16 K CB -1.359 31.045 32.500 -0.160 0.000 0.736 16 K HN 0.384 nan 8.250 nan 0.000 0.448 17 A N 0.470 123.095 122.820 -0.324 0.000 2.023 17 A HA -0.274 4.046 4.320 -0.000 0.000 0.223 17 A C 1.981 178.585 177.584 -1.635 0.000 1.180 17 A CA 2.010 53.659 52.037 -0.647 0.000 0.659 17 A CB -1.004 17.886 19.000 -0.184 0.000 0.817 17 A HN 0.394 nan 8.150 nan 0.000 0.466 18 Y N -0.403 119.215 120.300 -1.137 0.000 2.040 18 Y HA -0.268 4.282 4.550 -0.000 0.000 0.275 18 Y C 3.021 178.495 175.900 -0.711 0.000 1.171 18 Y CA 0.633 58.224 58.100 -0.848 0.000 1.123 18 Y CB -1.493 36.856 38.460 -0.184 0.000 0.963 18 Y HN 0.360 nan 8.280 nan 0.000 0.493 19 A N 0.085 122.734 122.820 -0.285 0.000 1.948 19 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 19 A C 2.661 180.086 177.584 -0.266 0.000 1.177 19 A CA 2.031 53.945 52.037 -0.206 0.000 0.636 19 A CB -1.479 17.427 19.000 -0.158 0.000 0.815 19 A HN 0.516 nan 8.150 nan 0.000 0.449 20 G N -0.776 107.774 108.800 -0.416 0.000 2.453 20 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.215 20 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.215 20 G C 1.446 176.176 174.900 -0.283 0.000 1.201 20 G CA 0.986 45.897 45.100 -0.314 0.000 0.784 20 G HN 0.542 nan 8.290 nan 0.000 0.545 21 F N 1.900 121.630 119.950 -0.366 0.000 2.048 21 F HA -0.285 4.242 4.527 -0.000 0.000 0.296 21 F C 3.298 178.739 175.800 -0.599 0.000 1.109 21 F CA 0.753 58.330 58.000 -0.706 0.000 1.214 21 F CB -0.659 38.211 39.000 -0.217 0.000 0.963 21 F HN 0.288 nan 8.300 nan 0.000 0.491 22 A N 1.134 123.903 122.820 -0.086 0.000 1.870 22 A HA -0.357 3.963 4.320 -0.000 0.000 0.219 22 A C 1.953 179.471 177.584 -0.110 0.000 1.224 22 A CA 2.591 54.588 52.037 -0.068 0.000 0.650 22 A CB -1.118 17.855 19.000 -0.046 0.000 0.836 22 A HN 0.560 nan 8.150 nan 0.000 0.454 23 E N -1.064 119.058 120.200 -0.130 0.000 2.118 23 E HA 0.176 4.526 4.350 -0.000 0.000 0.195 23 E C 1.175 177.710 176.600 -0.108 0.000 0.992 23 E CA 1.983 58.321 56.400 -0.104 0.000 0.804 23 E CB -0.703 28.940 29.700 -0.095 0.000 0.741 23 E HN 1.121 nan 8.360 nan 0.000 0.458 24 G N -0.892 107.794 108.800 -0.191 0.000 4.251 24 G HA2 0.016 3.976 3.960 -0.000 0.000 0.221 24 G HA3 0.016 3.976 3.960 -0.000 0.000 0.221 24 G C -0.330 174.506 174.900 -0.107 0.000 0.836 24 G CA -0.219 44.809 45.100 -0.120 0.000 1.033 24 G HN 0.182 nan 8.290 nan 0.000 0.759 25 K N -0.561 119.668 120.400 -0.285 0.000 2.522 25 K HA 0.727 5.047 4.320 -0.000 0.000 0.275 25 K C -1.777 174.718 176.600 -0.175 0.000 1.006 25 K CA -0.966 55.298 56.287 -0.037 0.000 0.890 25 K CB 2.044 34.562 32.500 0.030 0.000 1.475 25 K HN 0.049 nan 8.250 nan 0.000 0.441 26 Y N -0.542 119.840 120.300 0.138 0.000 2.562 26 Y HA 0.352 4.902 4.550 -0.000 0.000 0.345 26 Y C -0.101 175.523 175.900 -0.460 0.000 1.045 26 Y CA -1.132 56.967 58.100 -0.002 0.000 1.028 26 Y CB 2.049 40.411 38.460 -0.163 0.000 1.297 26 Y HN 0.645 nan 8.280 nan 0.000 0.463 27 T N -0.600 113.633 114.554 -0.535 0.000 2.859 27 T HA 0.895 5.245 4.350 -0.000 0.000 0.281 27 T C -1.010 172.715 174.700 -1.626 0.000 1.005 27 T CA -0.424 61.221 62.100 -0.759 0.000 1.025 27 T CB 0.730 69.504 68.868 -0.156 0.000 0.977 27 T HN 0.379 nan 8.240 nan 0.000 0.458 28 F N -0.536 119.271 119.950 -0.239 0.000 2.869 28 F HA 0.775 5.302 4.527 -0.000 0.000 0.325 28 F C -1.380 174.145 175.800 -0.458 0.000 1.184 28 F CA -1.580 56.256 58.000 -0.273 0.000 0.951 28 F CB 1.322 40.263 39.000 -0.099 0.000 1.421 28 F HN 0.581 nan 8.300 nan 0.000 0.501 29 W N 0.818 122.279 121.300 0.268 0.000 2.761 29 W HA 0.787 5.447 4.660 -0.000 0.000 0.340 29 W C -0.926 175.685 176.519 0.153 0.000 1.072 29 W CA -0.980 56.466 57.345 0.168 0.000 1.215 29 W CB 1.596 31.130 29.460 0.124 0.000 1.420 29 W HN 0.449 nan 8.180 nan 0.000 0.519 30 V N -2.546 117.558 119.914 0.317 0.000 3.253 30 V HA 0.409 4.529 4.120 -0.000 0.000 0.300 30 V C -0.238 175.972 176.094 0.193 0.000 1.398 30 V CA -1.549 60.884 62.300 0.221 0.000 1.067 30 V CB 1.386 33.304 31.823 0.157 0.000 1.102 30 V HN 0.771 nan 8.190 nan 0.000 0.455 31 H N 2.259 121.378 119.070 0.083 0.000 3.237 31 H HA 0.040 4.596 4.556 -0.000 0.000 0.263 31 H C -2.184 173.153 175.328 0.016 0.000 0.854 31 H CA -0.758 55.320 56.048 0.050 0.000 1.416 31 H CB 0.684 30.475 29.762 0.047 0.000 1.432 31 H HN 0.488 nan 8.280 nan 0.000 0.529 32 P HA -0.068 nan 4.420 nan 0.000 0.248 32 P C 0.151 177.212 177.300 -0.398 0.000 1.254 32 P CA 0.865 63.852 63.100 -0.189 0.000 1.252 32 P CB -0.149 31.501 31.700 -0.082 0.000 1.465 33 K N 1.805 121.882 120.400 -0.538 0.000 1.004 33 K HA -0.014 4.306 4.320 -0.000 0.000 0.064 33 K C 0.057 176.454 176.600 -0.337 0.000 2.405 33 K CA 0.143 56.151 56.287 -0.466 0.000 0.969 33 K CB -0.960 31.190 32.500 -0.582 0.000 2.678 33 K HN 0.194 nan 8.250 nan 0.000 0.315 34 A N 3.060 125.650 122.820 -0.383 0.000 2.522 34 A HA 0.080 4.400 4.320 -0.000 0.000 0.275 34 A C 0.276 177.833 177.584 -0.045 0.000 1.058 34 A CA 1.395 53.357 52.037 -0.125 0.000 0.880 34 A CB -0.666 18.311 19.000 -0.038 0.000 0.946 34 A HN 0.339 nan 8.150 nan 0.000 0.526 35 T N 2.512 117.051 114.554 -0.024 0.000 2.906 35 T HA -0.023 4.327 4.350 -0.000 0.000 0.329 35 T C 1.576 176.281 174.700 0.009 0.000 1.091 35 T CA 0.826 62.925 62.100 -0.001 0.000 1.127 35 T CB 0.448 69.320 68.868 0.006 0.000 1.035 35 T HN 0.737 nan 8.240 nan 0.000 0.547 36 K N 1.343 121.751 120.400 0.014 0.000 2.097 36 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 36 K C 2.527 179.139 176.600 0.019 0.000 1.049 36 K CA 1.980 58.279 56.287 0.020 0.000 0.933 36 K CB -0.644 31.866 32.500 0.018 0.000 0.717 36 K HN 0.822 nan 8.250 nan 0.000 0.442 37 T N -2.215 112.348 114.554 0.015 0.000 2.821 37 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 37 T C 1.839 176.549 174.700 0.016 0.000 1.046 37 T CA 1.220 63.329 62.100 0.015 0.000 1.139 37 T CB -0.314 68.561 68.868 0.012 0.000 0.871 37 T HN 0.296 nan 8.240 nan 0.000 0.454 38 E N 0.793 121.003 120.200 0.016 0.000 2.130 38 E HA -0.085 4.265 4.350 -0.000 0.000 0.196 38 E C 2.023 178.636 176.600 0.022 0.000 0.998 38 E CA 1.254 57.666 56.400 0.020 0.000 0.806 38 E CB -0.416 29.297 29.700 0.021 0.000 0.738 38 E HN 0.607 nan 8.360 nan 0.000 0.459 39 I N 0.590 121.172 120.570 0.021 0.000 2.113 39 I HA -0.322 3.848 4.170 -0.000 0.000 0.238 39 I C 2.593 178.719 176.117 0.016 0.000 1.070 39 I CA 1.542 62.855 61.300 0.022 0.000 1.332 39 I CB -0.392 37.627 38.000 0.033 0.000 1.044 39 I HN 0.134 nan 8.210 nan 0.000 0.402 40 K N 0.970 121.382 120.400 0.019 0.000 2.113 40 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 40 K C 2.031 178.638 176.600 0.011 0.000 1.047 40 K CA 1.721 58.019 56.287 0.017 0.000 0.928 40 K CB -0.139 32.373 32.500 0.020 0.000 0.716 40 K HN 0.258 nan 8.250 nan 0.000 0.446 41 N N 0.458 119.165 118.700 0.012 0.000 2.058 41 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 41 N C 1.763 177.277 175.510 0.007 0.000 1.037 41 N CA 1.511 54.567 53.050 0.010 0.000 0.848 41 N CB -0.343 38.152 38.487 0.012 0.000 1.021 41 N HN 0.346 nan 8.380 nan 0.000 0.422 42 A N 1.141 123.966 122.820 0.009 0.000 1.859 42 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 42 A C 2.575 180.151 177.584 -0.014 0.000 1.198 42 A CA 2.000 54.040 52.037 0.004 0.000 0.629 42 A CB -1.131 17.875 19.000 0.010 0.000 0.830 42 A HN 0.138 nan 8.150 nan 0.000 0.446 43 V N -0.161 119.735 119.914 -0.030 0.000 2.220 43 V HA -0.367 3.753 4.120 -0.000 0.000 0.250 43 V C 2.487 178.576 176.094 -0.009 0.000 1.056 43 V CA 2.637 64.905 62.300 -0.052 0.000 1.016 43 V CB -1.006 30.788 31.823 -0.048 0.000 0.639 43 V HN 0.683 nan 8.190 nan 0.000 0.446 44 E N -0.256 119.945 120.200 0.001 0.000 2.005 44 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 44 E C 2.315 178.916 176.600 0.001 0.000 1.010 44 E CA 2.114 58.519 56.400 0.009 0.000 0.825 44 E CB -0.356 29.349 29.700 0.008 0.000 0.769 44 E HN 0.637 nan 8.360 nan 0.000 0.456 45 T N 1.015 115.567 114.554 -0.005 0.000 2.720 45 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 45 T C 1.796 176.477 174.700 -0.031 0.000 1.037 45 T CA 1.192 63.282 62.100 -0.016 0.000 1.144 45 T CB -0.318 68.544 68.868 -0.010 0.000 0.864 45 T HN 0.281 nan 8.240 nan 0.000 0.444 46 A N 1.054 123.863 122.820 -0.019 0.000 1.834 46 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 46 A C 1.822 179.364 177.584 -0.069 0.000 1.203 46 A CA 1.344 53.365 52.037 -0.027 0.000 0.621 46 A CB -0.984 18.019 19.000 0.005 0.000 0.841 46 A HN 0.475 nan 8.150 nan 0.000 0.446 47 F N -0.740 119.141 119.950 -0.114 0.000 2.693 47 F HA 0.279 4.806 4.527 -0.000 0.000 0.303 47 F C 0.051 175.795 175.800 -0.094 0.000 1.097 47 F CA 0.018 57.944 58.000 -0.124 0.000 1.330 47 F CB 0.122 39.010 39.000 -0.186 0.000 1.067 47 F HN 0.144 nan 8.300 nan 0.000 0.565 48 K N -0.003 120.379 120.400 -0.031 0.000 3.393 48 K HA -0.165 4.155 4.320 -0.000 0.000 0.272 48 K C -0.317 176.305 176.600 0.038 0.000 1.004 48 K CA 0.854 57.125 56.287 -0.028 0.000 0.764 48 K CB -2.042 30.405 32.500 -0.088 0.000 1.373 48 K HN 0.240 nan 8.250 nan 0.000 0.458 49 V N -2.539 117.409 119.914 0.057 0.000 3.240 49 V HA 0.751 4.870 4.120 -0.000 0.000 0.306 49 V C 0.191 176.308 176.094 0.038 0.000 1.227 49 V CA -0.609 61.727 62.300 0.060 0.000 1.047 49 V CB 2.177 34.032 31.823 0.053 0.000 1.203 49 V HN 0.271 nan 8.190 nan 0.000 0.471 50 K N 0.862 121.287 120.400 0.042 0.000 3.239 50 K HA 0.349 4.669 4.320 -0.000 0.000 0.204 50 K C -0.390 176.235 176.600 0.042 0.000 1.126 50 K CA -0.406 55.903 56.287 0.038 0.000 0.948 50 K CB 0.023 32.547 32.500 0.040 0.000 0.818 50 K HN 0.714 nan 8.250 nan 0.000 0.480 51 V N 1.011 120.948 119.914 0.039 0.000 3.122 51 V HA -0.155 3.965 4.120 -0.000 0.000 0.281 51 V C 0.249 176.371 176.094 0.047 0.000 1.107 51 V CA 0.461 62.787 62.300 0.044 0.000 1.241 51 V CB -1.215 30.627 31.823 0.031 0.000 0.770 51 V HN 0.231 nan 8.190 nan 0.000 0.419 52 V N 6.156 126.107 119.914 0.060 0.000 2.284 52 V HA 0.488 4.608 4.120 -0.000 0.000 0.274 52 V C 0.117 176.243 176.094 0.054 0.000 1.023 52 V CA -0.910 61.421 62.300 0.051 0.000 0.808 52 V CB 0.665 32.518 31.823 0.050 0.000 1.035 52 V HN 1.078 nan 8.190 nan 0.000 0.445 53 K N 2.347 122.773 120.400 0.044 0.000 6.900 53 K HA -0.062 4.258 4.320 -0.000 0.000 0.714 53 K C -1.037 175.594 176.600 0.051 0.000 2.527 53 K CA -0.071 56.240 56.287 0.039 0.000 1.868 53 K CB -0.366 32.153 32.500 0.032 0.000 2.325 53 K HN 0.417 nan 8.250 nan 0.000 0.231 54 V N 3.591 123.531 119.914 0.042 0.000 2.623 54 V HA 0.363 4.483 4.120 -0.000 0.000 0.304 54 V C -0.212 175.900 176.094 0.030 0.000 1.054 54 V CA -0.943 61.386 62.300 0.049 0.000 0.882 54 V CB 2.011 33.867 31.823 0.056 0.000 1.002 54 V HN 0.687 nan 8.190 nan 0.000 0.424 55 N N 1.998 120.711 118.700 0.021 0.000 2.430 55 N HA 0.732 5.472 4.740 -0.000 0.000 0.298 55 N C -0.684 174.827 175.510 0.002 0.000 1.130 55 N CA -0.392 52.658 53.050 0.001 0.000 0.894 55 N CB 2.574 41.053 38.487 -0.014 0.000 1.209 55 N HN 0.792 nan 8.380 nan 0.000 0.503 56 T N -1.026 113.522 114.554 -0.011 0.000 2.879 56 T HA 0.568 4.918 4.350 -0.000 0.000 0.290 56 T C -0.505 174.155 174.700 -0.066 0.000 0.993 56 T CA -0.800 61.302 62.100 0.003 0.000 0.975 56 T CB 1.244 70.137 68.868 0.043 0.000 0.981 56 T HN 0.408 nan 8.240 nan 0.000 0.439 57 L N 2.686 123.905 121.223 -0.007 0.000 2.388 57 L HA 0.794 5.134 4.340 -0.000 0.000 0.264 57 L C -1.445 175.591 176.870 0.277 0.000 0.998 57 L CA -0.799 54.033 54.840 -0.012 0.000 0.817 57 L CB 1.915 43.977 42.059 0.006 0.000 1.338 57 L HN 0.791 nan 8.230 nan 0.000 0.414 58 H N 2.371 121.486 119.070 0.075 0.000 2.865 58 H HA 0.799 5.355 4.556 -0.000 0.000 0.372 58 H C -1.236 174.164 175.328 0.120 0.000 1.173 58 H CA -0.793 55.322 56.048 0.111 0.000 1.147 58 H CB 2.352 32.161 29.762 0.079 0.000 1.805 58 H HN 0.448 nan 8.280 nan 0.000 0.553 59 V N 1.980 122.057 119.914 0.272 0.000 2.789 59 V HA 0.420 4.540 4.120 -0.000 0.000 0.300 59 V C -0.913 175.256 176.094 0.125 0.000 1.184 59 V CA -0.808 61.601 62.300 0.181 0.000 0.930 59 V CB 1.561 33.501 31.823 0.195 0.000 1.041 59 V HN 0.958 nan 8.190 nan 0.000 0.430 60 R N 4.454 125.008 120.500 0.090 0.000 2.553 60 R HA 0.789 5.129 4.340 -0.000 0.000 0.263 60 R C 0.366 176.688 176.300 0.037 0.000 1.066 60 R CA -0.124 56.010 56.100 0.057 0.000 1.135 60 R CB 1.244 31.575 30.300 0.051 0.000 1.148 60 R HN 0.955 nan 8.270 nan 0.000 0.558 61 G N 1.799 110.610 108.800 0.019 0.000 3.286 61 G HA2 0.154 4.114 3.960 -0.000 0.000 0.303 61 G HA3 0.154 4.114 3.960 -0.000 0.000 0.303 61 G C -0.649 174.257 174.900 0.011 0.000 0.974 61 G CA -0.832 44.273 45.100 0.008 0.000 1.635 61 G HN 0.471 nan 8.290 nan 0.000 0.535 62 K N 1.854 122.263 120.400 0.016 0.000 2.338 62 K HA 0.390 4.710 4.320 -0.000 0.000 0.290 62 K C -0.176 176.430 176.600 0.010 0.000 1.069 62 K CA -0.445 55.851 56.287 0.015 0.000 0.941 62 K CB 0.639 33.150 32.500 0.018 0.000 1.023 62 K HN 0.274 nan 8.250 nan 0.000 0.477 63 K N 2.281 122.686 120.400 0.008 0.000 2.087 63 K HA -0.087 4.233 4.320 -0.000 0.000 1.016 63 K C -1.766 174.837 176.600 0.005 0.000 0.804 63 K CA 0.274 56.565 56.287 0.006 0.000 0.981 63 K CB -0.609 31.894 32.500 0.005 0.000 3.330 63 K HN 0.647 nan 8.250 nan 0.000 0.153 64 K N 3.640 124.044 120.400 0.007 0.000 2.716 64 K HA 0.277 4.597 4.320 -0.000 0.000 0.249 64 K C -0.626 175.982 176.600 0.013 0.000 1.004 64 K CA -0.904 55.388 56.287 0.008 0.000 0.968 64 K CB 0.622 33.125 32.500 0.006 0.000 1.214 64 K HN 0.335 nan 8.250 nan 0.000 0.476 65 R N 3.603 124.110 120.500 0.012 0.000 2.491 65 R HA 0.193 4.533 4.340 -0.000 0.000 0.283 65 R C -0.009 176.307 176.300 0.026 0.000 1.072 65 R CA -0.559 55.551 56.100 0.017 0.000 1.048 65 R CB -0.075 30.231 30.300 0.010 0.000 0.983 65 R HN 0.426 nan 8.270 nan 0.000 0.450 66 L N -0.977 120.272 121.223 0.043 0.000 2.433 66 L HA 0.484 4.824 4.340 -0.000 0.000 0.256 66 L C 0.763 177.677 176.870 0.073 0.000 1.063 66 L CA -0.182 54.690 54.840 0.054 0.000 0.922 66 L CB 1.448 43.545 42.059 0.063 0.000 1.238 66 L HN 0.893 nan 8.230 nan 0.000 0.466 67 G N 2.447 111.279 108.800 0.053 0.000 2.952 67 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.346 67 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.346 67 G C 1.193 176.145 174.900 0.086 0.000 1.191 67 G CA 1.107 46.243 45.100 0.059 0.000 0.961 67 G HN 0.774 nan 8.290 nan 0.000 0.588 68 R N -0.908 119.685 120.500 0.154 0.000 2.223 68 R HA 0.324 4.664 4.340 -0.000 0.000 0.198 68 R C 0.280 176.760 176.300 0.301 0.000 0.984 68 R CA 0.434 56.674 56.100 0.234 0.000 1.018 68 R CB 0.122 30.610 30.300 0.314 0.000 0.945 68 R HN 0.470 nan 8.270 nan 0.000 0.479 69 Y N -1.011 119.289 120.300 0.000 0.000 2.693 69 Y HA 0.505 5.055 4.550 -0.000 0.000 0.331 69 Y C -0.509 175.391 175.900 0.000 0.000 1.092 69 Y CA -1.053 57.047 58.100 0.000 0.000 1.131 69 Y CB 1.314 39.775 38.460 0.001 0.000 1.318 69 Y HN -0.205 nan 8.280 nan 0.000 0.510 70 L N -0.408 120.874 121.223 0.099 0.000 2.409 70 L HA 0.905 5.245 4.340 -0.000 0.000 0.255 70 L C -0.002 176.902 176.870 0.057 0.000 1.027 70 L CA -0.367 54.508 54.840 0.057 0.000 0.834 70 L CB 2.570 44.636 42.059 0.011 0.000 1.426 70 L HN 0.755 nan 8.230 nan 0.000 0.411 71 G N -0.325 108.499 108.800 0.040 0.000 2.866 71 G HA2 0.583 4.543 3.960 -0.000 0.000 0.289 71 G HA3 0.583 4.543 3.960 -0.000 0.000 0.289 71 G C -0.541 174.372 174.900 0.020 0.000 1.396 71 G CA -0.296 44.824 45.100 0.033 0.000 0.848 71 G HN 0.315 nan 8.290 nan 0.000 0.515 72 K N -0.864 119.547 120.400 0.018 0.000 2.363 72 K HA 0.410 4.730 4.320 -0.000 0.000 0.215 72 K C 0.859 177.464 176.600 0.008 0.000 1.179 72 K CA 0.191 56.486 56.287 0.013 0.000 0.856 72 K CB 0.637 33.146 32.500 0.015 0.000 1.371 72 K HN 0.656 nan 8.250 nan 0.000 0.455 73 R N -0.064 120.441 120.500 0.008 0.000 3.872 73 R HA -0.008 4.332 4.340 -0.000 0.000 0.252 73 R C -2.660 173.642 176.300 0.004 0.000 0.903 73 R CA -0.470 55.631 56.100 0.001 0.000 0.794 73 R CB -0.270 30.026 30.300 -0.007 0.000 1.404 73 R HN 0.047 nan 8.270 nan 0.000 0.511 74 P HA 0.339 nan 4.420 nan 0.000 0.330 74 P C -1.005 176.299 177.300 0.008 0.000 1.414 74 P CA 0.184 63.287 63.100 0.004 0.000 0.878 74 P CB 0.373 32.073 31.700 0.000 0.000 2.176 75 D N -0.779 119.627 120.400 0.009 0.000 2.787 75 D HA 0.355 4.995 4.640 -0.000 0.000 0.246 75 D C -0.747 175.564 176.300 0.017 0.000 1.150 75 D CA -0.292 53.719 54.000 0.019 0.000 0.864 75 D CB 2.262 43.076 40.800 0.023 0.000 1.481 75 D HN 0.057 nan 8.370 nan 0.000 0.509 76 R N 1.834 122.356 120.500 0.037 0.000 2.295 76 R HA 0.275 4.615 4.340 -0.000 0.000 0.324 76 R C -0.583 175.854 176.300 0.228 0.000 0.968 76 R CA -0.616 55.523 56.100 0.065 0.000 0.837 76 R CB 0.797 31.052 30.300 -0.075 0.000 1.133 76 R HN 0.165 nan 8.270 nan 0.000 0.450 77 K N 4.145 124.701 120.400 0.260 0.000 2.240 77 K HA 0.263 4.583 4.320 -0.000 0.000 0.271 77 K C -1.043 175.838 176.600 0.469 0.000 1.018 77 K CA -0.627 55.804 56.287 0.241 0.000 0.874 77 K CB 0.751 33.243 32.500 -0.013 0.000 1.098 77 K HN 0.674 nan 8.250 nan 0.000 0.458 78 K N 2.605 123.205 120.400 0.333 0.000 2.259 78 K HA 0.755 5.075 4.320 -0.000 0.000 0.249 78 K C -1.749 174.823 176.600 -0.047 0.000 0.942 78 K CA -0.739 55.480 56.287 -0.113 0.000 0.816 78 K CB 1.977 34.160 32.500 -0.527 0.000 1.155 78 K HN 0.597 nan 8.250 nan 0.000 0.428 79 A N 2.860 125.604 122.820 -0.126 0.000 2.601 79 A HA 0.611 4.931 4.320 -0.000 0.000 0.291 79 A C -1.779 175.781 177.584 -0.041 0.000 1.075 79 A CA -0.916 51.105 52.037 -0.026 0.000 0.671 79 A CB 1.117 20.153 19.000 0.061 0.000 1.277 79 A HN 0.512 nan 8.150 nan 0.000 0.417 80 I N 0.255 120.827 120.570 0.003 0.000 2.730 80 I HA 0.773 4.943 4.170 -0.000 0.000 0.298 80 I C -0.578 175.609 176.117 0.117 0.000 1.089 80 I CA -1.033 60.283 61.300 0.027 0.000 1.041 80 I CB 1.145 39.127 38.000 -0.029 0.000 1.235 80 I HN 0.673 nan 8.210 nan 0.000 0.423 81 V N 4.917 124.960 119.914 0.215 0.000 2.760 81 V HA 0.473 4.593 4.120 -0.000 0.000 0.309 81 V C -0.607 175.625 176.094 0.230 0.000 1.077 81 V CA -0.313 62.106 62.300 0.198 0.000 0.910 81 V CB 2.235 34.177 31.823 0.197 0.000 1.008 81 V HN 0.963 nan 8.190 nan 0.000 0.424 82 Q N 3.378 123.274 119.800 0.159 0.000 2.212 82 Q HA 0.598 4.938 4.340 -0.000 0.000 0.238 82 Q C 0.320 176.431 176.000 0.185 0.000 0.955 82 Q CA -0.190 55.713 55.803 0.166 0.000 0.906 82 Q CB 2.002 30.796 28.738 0.093 0.000 1.215 82 Q HN 0.971 nan 8.270 nan 0.000 0.478 83 V N -0.280 119.763 119.914 0.216 0.000 4.373 83 V HA 0.431 4.551 4.120 -0.000 0.000 0.261 83 V C 0.451 176.613 176.094 0.113 0.000 0.886 83 V CA 0.982 63.399 62.300 0.195 0.000 0.736 83 V CB -0.565 31.396 31.823 0.230 0.000 1.107 83 V HN 0.987 nan 8.190 nan 0.000 0.347 84 A N -1.139 121.737 122.820 0.093 0.000 1.570 84 A HA 0.423 4.743 4.320 -0.000 0.000 0.212 84 A C -0.307 177.311 177.584 0.057 0.000 1.855 84 A CA 0.855 52.931 52.037 0.064 0.000 1.415 84 A CB -0.942 18.090 19.000 0.053 0.000 1.376 84 A HN 0.709 nan 8.150 nan 0.000 0.370 85 P HA 0.320 nan 4.420 nan 0.000 0.223 85 P C 0.812 178.151 177.300 0.065 0.000 1.097 85 P CA 1.572 64.705 63.100 0.054 0.000 0.977 85 P CB 1.348 33.078 31.700 0.050 0.000 0.935 86 G N -0.452 108.404 108.800 0.093 0.000 2.407 86 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.210 86 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.210 86 G C 0.032 175.019 174.900 0.145 0.000 1.015 86 G CA -0.464 44.706 45.100 0.117 0.000 0.807 86 G HN 0.166 nan 8.290 nan 0.000 0.539 87 Q N 0.720 120.595 119.800 0.125 0.000 2.247 87 Q HA 0.664 5.004 4.340 -0.000 0.000 0.184 87 Q C 0.990 177.046 176.000 0.094 0.000 1.067 87 Q CA -0.337 55.530 55.803 0.106 0.000 1.115 87 Q CB 0.281 29.066 28.738 0.079 0.000 1.147 87 Q HN 0.284 nan 8.270 nan 0.000 0.599 88 K N -0.673 119.780 120.400 0.088 0.000 2.061 88 K HA -0.267 4.053 4.320 -0.000 0.000 0.519 88 K C 0.678 177.201 176.600 -0.128 0.000 1.621 88 K CA 1.249 57.603 56.287 0.111 0.000 1.039 88 K CB -1.100 31.504 32.500 0.174 0.000 1.584 88 K HN 0.884 nan 8.250 nan 0.000 0.770 89 I N -1.536 118.774 120.570 -0.433 0.000 5.405 89 I HA -0.400 3.770 4.170 -0.000 0.000 0.184 89 I C 1.676 177.590 176.117 -0.338 0.000 1.786 89 I CA 1.523 62.238 61.300 -0.975 0.000 1.490 89 I CB -1.114 36.121 38.000 -1.275 0.000 3.212 89 I HN 0.674 nan 8.210 nan 0.000 0.244 90 E N 1.542 121.736 120.200 -0.010 0.000 2.090 90 E HA -0.362 3.988 4.350 -0.000 0.000 0.242 90 E C 2.093 178.724 176.600 0.053 0.000 0.988 90 E CA 2.373 58.818 56.400 0.075 0.000 0.921 90 E CB -0.445 29.335 29.700 0.133 0.000 0.848 90 E HN 0.640 nan 8.360 nan 0.000 0.553 91 A N 0.443 123.323 122.820 0.101 0.000 1.887 91 A HA -0.350 3.970 4.320 -0.000 0.000 0.225 91 A C 2.135 179.732 177.584 0.021 0.000 1.464 91 A CA 2.872 54.952 52.037 0.072 0.000 0.717 91 A CB -1.405 17.664 19.000 0.115 0.000 0.848 91 A HN 0.260 nan 8.150 nan 0.000 0.477 92 L N 0.441 121.649 121.223 -0.026 0.000 2.012 92 L HA -0.344 3.996 4.340 -0.000 0.000 0.236 92 L C 2.626 179.466 176.870 -0.049 0.000 1.099 92 L CA 2.992 57.782 54.840 -0.084 0.000 0.821 92 L CB -1.725 40.194 42.059 -0.234 0.000 0.918 92 L HN 0.778 nan 8.230 nan 0.000 0.445 93 E N -0.412 119.778 120.200 -0.016 0.000 2.038 93 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 93 E C 2.256 178.893 176.600 0.062 0.000 1.000 93 E CA 1.373 57.825 56.400 0.087 0.000 0.803 93 E CB -1.094 28.757 29.700 0.251 0.000 0.750 93 E HN 0.459 nan 8.360 nan 0.000 0.448 94 G N 1.949 110.783 108.800 0.056 0.000 2.476 94 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 94 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 94 G C 1.687 176.605 174.900 0.030 0.000 1.164 94 G CA 1.222 46.350 45.100 0.047 0.000 0.768 94 G HN 0.163 nan 8.290 nan 0.000 0.560 95 L N -0.570 120.665 121.223 0.020 0.000 1.970 95 L HA 0.184 4.524 4.340 -0.000 0.000 0.212 95 L C 1.445 178.315 176.870 -0.001 0.000 1.071 95 L CA 1.451 56.298 54.840 0.011 0.000 0.751 95 L CB -0.222 41.841 42.059 0.007 0.000 0.889 95 L HN 0.437 nan 8.230 nan 0.000 0.432 96 I N 0.000 120.553 120.570 -0.028 0.000 2.984 96 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 96 I CA 0.000 61.250 61.300 -0.083 0.000 1.566 96 I CB 0.000 37.967 38.000 -0.054 0.000 1.214 96 I HN 0.000 nan 8.210 nan 0.000 0.494