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 2uub_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.298 176.300 -0.003 0.000 0.893 8 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 8 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 9 N N 0.554 119.252 118.700 -0.004 0.000 3.038 9 N HA -0.142 4.598 4.740 -0.000 0.000 0.257 9 N C -1.739 173.771 175.510 -0.000 0.000 1.098 9 N CA 0.030 53.078 53.050 -0.003 0.000 0.669 9 N CB -0.388 38.097 38.487 -0.003 0.000 1.007 9 N HN 0.396 nan 8.380 nan 0.000 0.574 10 L N 1.356 122.580 121.223 0.001 0.000 2.302 10 L HA 0.504 4.844 4.340 -0.000 0.000 0.285 10 L C 1.120 177.994 176.870 0.007 0.000 1.090 10 L CA 0.297 55.141 54.840 0.005 0.000 0.866 10 L CB 0.359 42.423 42.059 0.007 0.000 1.244 10 L HN 0.326 nan 8.230 nan 0.000 0.435 11 S N 3.474 119.178 115.700 0.007 0.000 2.441 11 S HA -0.177 4.293 4.470 -0.000 0.000 0.242 11 S C 1.483 176.092 174.600 0.014 0.000 1.018 11 S CA 1.344 59.549 58.200 0.009 0.000 0.988 11 S CB -0.305 62.899 63.200 0.007 0.000 0.778 11 S HN 0.857 nan 8.310 nan 0.000 0.498 12 A N 0.817 123.647 122.820 0.016 0.000 2.426 12 A HA 0.282 4.602 4.320 -0.000 0.000 0.247 12 A C 0.902 178.507 177.584 0.035 0.000 1.389 12 A CA -0.012 52.039 52.037 0.022 0.000 1.129 12 A CB -0.688 18.323 19.000 0.019 0.000 0.928 12 A HN 0.410 nan 8.150 nan 0.000 0.557 13 L N -2.131 119.114 121.223 0.037 0.000 2.628 13 L HA 0.292 4.632 4.340 -0.000 0.000 0.229 13 L C 1.649 178.564 176.870 0.075 0.000 1.137 13 L CA 0.692 55.567 54.840 0.058 0.000 0.909 13 L CB -0.779 41.291 42.059 0.019 0.000 1.137 13 L HN 0.389 nan 8.230 nan 0.000 0.470 14 K N 0.359 120.789 120.400 0.051 0.000 2.217 14 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 14 K C 2.061 178.693 176.600 0.053 0.000 1.051 14 K CA 0.527 56.841 56.287 0.045 0.000 0.952 14 K CB 0.149 32.666 32.500 0.028 0.000 0.736 14 K HN 0.152 nan 8.250 nan 0.000 0.453 15 R N 0.199 120.731 120.500 0.053 0.000 2.092 15 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 15 R C 2.267 178.592 176.300 0.043 0.000 1.119 15 R CA 1.183 57.305 56.100 0.036 0.000 0.970 15 R CB -0.842 29.475 30.300 0.029 0.000 0.864 15 R HN 0.463 nan 8.270 nan 0.000 0.440 16 H N 1.225 120.297 119.070 0.002 0.000 2.321 16 H HA -0.022 4.534 4.556 -0.000 0.000 0.300 16 H C 1.903 177.233 175.328 0.002 0.000 1.087 16 H CA 1.628 57.678 56.048 0.002 0.000 1.319 16 H CB 0.249 30.012 29.762 0.002 0.000 1.379 16 H HN 0.069 nan 8.280 nan 0.000 0.501 17 R N 0.294 120.912 120.500 0.197 0.000 2.097 17 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 17 R C 2.734 179.064 176.300 0.051 0.000 1.135 17 R CA 2.189 58.366 56.100 0.128 0.000 0.934 17 R CB -0.278 30.067 30.300 0.076 0.000 0.846 17 R HN 0.535 nan 8.270 nan 0.000 0.431 18 Q N 0.209 120.025 119.800 0.026 0.000 2.077 18 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 18 Q C 2.303 178.289 176.000 -0.023 0.000 0.989 18 Q CA 2.113 57.918 55.803 0.003 0.000 0.853 18 Q CB -0.353 28.386 28.738 0.002 0.000 0.907 18 Q HN 0.439 nan 8.270 nan 0.000 0.418 19 S N 1.112 116.776 115.700 -0.060 0.000 2.380 19 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 19 S C 1.990 176.536 174.600 -0.091 0.000 1.043 19 S CA 1.221 59.360 58.200 -0.101 0.000 1.038 19 S CB -0.707 62.373 63.200 -0.201 0.000 0.872 19 S HN 0.322 nan 8.310 nan 0.000 0.456 20 L N 1.085 122.258 121.223 -0.082 0.000 2.012 20 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 20 L C 2.874 179.737 176.870 -0.012 0.000 1.073 20 L CA 1.952 56.773 54.840 -0.032 0.000 0.748 20 L CB -0.554 41.523 42.059 0.031 0.000 0.891 20 L HN 0.402 nan 8.230 nan 0.000 0.431 21 K N -0.163 120.235 120.400 -0.004 0.000 2.001 21 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 21 K C 2.192 178.787 176.600 -0.008 0.000 1.048 21 K CA 1.160 57.446 56.287 -0.001 0.000 0.932 21 K CB -0.221 32.281 32.500 0.003 0.000 0.715 21 K HN 0.200 nan 8.250 nan 0.000 0.437 22 R N 0.866 121.358 120.500 -0.013 0.000 2.096 22 R HA -0.184 4.156 4.340 -0.000 0.000 0.240 22 R C 2.491 178.782 176.300 -0.015 0.000 1.139 22 R CA 1.805 57.897 56.100 -0.013 0.000 0.952 22 R CB -0.365 29.925 30.300 -0.016 0.000 0.854 22 R HN 0.201 nan 8.270 nan 0.000 0.436 23 R N 0.776 121.263 120.500 -0.022 0.000 2.094 23 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 23 R C 2.185 178.478 176.300 -0.011 0.000 1.137 23 R CA 1.787 57.875 56.100 -0.020 0.000 0.943 23 R CB -0.441 29.843 30.300 -0.027 0.000 0.850 23 R HN 0.163 nan 8.270 nan 0.000 0.433 24 L N 1.295 122.513 121.223 -0.008 0.000 2.046 24 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 24 L C 2.253 179.120 176.870 -0.005 0.000 1.077 24 L CA 1.746 56.584 54.840 -0.004 0.000 0.747 24 L CB -0.532 41.527 42.059 -0.001 0.000 0.896 24 L HN 0.167 nan 8.230 nan 0.000 0.432 25 R N -0.609 119.887 120.500 -0.006 0.000 2.073 25 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 25 R C 2.070 178.366 176.300 -0.008 0.000 1.134 25 R CA 1.447 57.542 56.100 -0.007 0.000 0.952 25 R CB -0.516 29.780 30.300 -0.007 0.000 0.850 25 R HN 0.492 nan 8.270 nan 0.000 0.433 26 N N 1.090 119.785 118.700 -0.008 0.000 2.025 26 N HA -0.212 4.528 4.740 -0.000 0.000 0.194 26 N C 1.643 177.149 175.510 -0.007 0.000 1.044 26 N CA 1.244 54.290 53.050 -0.008 0.000 0.851 26 N CB -0.338 38.145 38.487 -0.006 0.000 1.036 26 N HN 0.225 nan 8.380 nan 0.000 0.422 27 K N 0.950 121.346 120.400 -0.006 0.000 2.059 27 K HA -0.149 4.171 4.320 -0.000 0.000 0.212 27 K C 1.883 178.480 176.600 -0.005 0.000 1.050 27 K CA 1.764 58.048 56.287 -0.005 0.000 0.927 27 K CB -0.173 32.325 32.500 -0.004 0.000 0.714 27 K HN 0.145 nan 8.250 nan 0.000 0.447 28 A N 0.890 123.707 122.820 -0.005 0.000 1.969 28 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 28 A C 1.867 179.447 177.584 -0.007 0.000 1.169 28 A CA 1.491 53.525 52.037 -0.005 0.000 0.635 28 A CB -0.267 18.730 19.000 -0.005 0.000 0.810 28 A HN 0.352 nan 8.150 nan 0.000 0.445 29 K N -0.099 120.296 120.400 -0.009 0.000 2.031 29 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 29 K C 1.958 178.552 176.600 -0.010 0.000 1.049 29 K CA 1.240 57.520 56.287 -0.012 0.000 0.939 29 K CB -0.139 32.351 32.500 -0.016 0.000 0.717 29 K HN 0.316 nan 8.250 nan 0.000 0.438 30 K N 0.707 121.102 120.400 -0.008 0.000 2.057 30 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 30 K C 2.285 178.882 176.600 -0.005 0.000 1.049 30 K CA 1.300 57.583 56.287 -0.007 0.000 0.931 30 K CB -0.168 32.329 32.500 -0.005 0.000 0.714 30 K HN 0.026 nan 8.250 nan 0.000 0.440 31 S N 1.368 117.065 115.700 -0.005 0.000 2.353 31 S HA -0.175 4.295 4.470 -0.000 0.000 0.222 31 S C 2.243 176.841 174.600 -0.004 0.000 1.035 31 S CA 1.360 59.558 58.200 -0.004 0.000 1.025 31 S CB -0.352 62.846 63.200 -0.003 0.000 0.902 31 S HN 0.456 nan 8.310 nan 0.000 0.440 32 A N 1.548 124.365 122.820 -0.005 0.000 1.917 32 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 32 A C 2.097 179.678 177.584 -0.006 0.000 1.182 32 A CA 1.511 53.545 52.037 -0.006 0.000 0.633 32 A CB -0.845 18.151 19.000 -0.007 0.000 0.819 32 A HN 0.502 nan 8.150 nan 0.000 0.448 33 I N -0.674 119.892 120.570 -0.007 0.000 2.142 33 I HA -0.293 3.877 4.170 -0.000 0.000 0.240 33 I C 2.520 178.634 176.117 -0.005 0.000 1.078 33 I CA 1.843 63.139 61.300 -0.006 0.000 1.343 33 I CB -0.417 37.578 38.000 -0.008 0.000 1.046 33 I HN 0.317 nan 8.210 nan 0.000 0.405 34 K N 0.497 120.895 120.400 -0.004 0.000 1.991 34 K HA -0.160 4.160 4.320 -0.000 0.000 0.212 34 K C 2.085 178.683 176.600 -0.003 0.000 1.049 34 K CA 2.168 58.454 56.287 -0.003 0.000 0.932 34 K CB -0.631 31.867 32.500 -0.002 0.000 0.717 34 K HN 0.262 nan 8.250 nan 0.000 0.441 35 T N 2.226 116.778 114.554 -0.003 0.000 2.685 35 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 35 T C 1.844 176.543 174.700 -0.003 0.000 1.034 35 T CA 1.339 63.437 62.100 -0.002 0.000 1.149 35 T CB -0.250 68.617 68.868 -0.003 0.000 0.860 35 T HN 0.122 nan 8.240 nan 0.000 0.449 36 L N 0.512 121.733 121.223 -0.003 0.000 2.044 36 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 36 L C 2.925 179.793 176.870 -0.003 0.000 1.075 36 L CA 0.989 55.827 54.840 -0.003 0.000 0.747 36 L CB -0.760 41.297 42.059 -0.004 0.000 0.903 36 L HN 0.251 nan 8.230 nan 0.000 0.435 37 S N 0.359 116.057 115.700 -0.003 0.000 2.359 37 S HA -0.228 4.242 4.470 -0.000 0.000 0.223 37 S C 1.904 176.503 174.600 -0.002 0.000 1.039 37 S CA 1.565 59.764 58.200 -0.002 0.000 1.042 37 S CB -0.212 62.986 63.200 -0.002 0.000 0.915 37 S HN 0.378 nan 8.310 nan 0.000 0.439 38 K N 1.181 121.580 120.400 -0.002 0.000 2.032 38 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 38 K C 2.262 178.861 176.600 -0.001 0.000 1.048 38 K CA 1.299 57.585 56.287 -0.001 0.000 0.927 38 K CB -0.214 32.285 32.500 -0.001 0.000 0.712 38 K HN 0.268 nan 8.250 nan 0.000 0.441 39 K N 0.907 121.306 120.400 -0.002 0.000 2.063 39 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 39 K C 2.148 178.747 176.600 -0.001 0.000 1.048 39 K CA 1.413 57.700 56.287 -0.002 0.000 0.928 39 K CB -0.100 32.399 32.500 -0.002 0.000 0.713 39 K HN 0.177 nan 8.250 nan 0.000 0.442 40 A N 1.925 124.744 122.820 -0.002 0.000 1.854 40 A HA -0.098 4.223 4.320 -0.000 0.000 0.214 40 A C 2.140 179.724 177.584 -0.001 0.000 1.192 40 A CA 1.431 53.467 52.037 -0.002 0.000 0.611 40 A CB -0.798 18.201 19.000 -0.002 0.000 0.832 40 A HN 0.556 nan 8.150 nan 0.000 0.442 41 I N -2.967 117.602 120.570 -0.001 0.000 2.248 41 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 41 I C 2.205 178.322 176.117 -0.001 0.000 1.107 41 I CA 2.187 63.487 61.300 -0.001 0.000 1.373 41 I CB -0.610 37.389 38.000 -0.001 0.000 1.055 41 I HN 0.197 nan 8.210 nan 0.000 0.418 42 Q N 1.535 121.335 119.800 -0.001 0.000 2.124 42 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 42 Q C 2.292 178.292 176.000 -0.001 0.000 0.977 42 Q CA 1.794 57.597 55.803 -0.001 0.000 0.850 42 Q CB -0.304 28.433 28.738 -0.001 0.000 0.901 42 Q HN 0.687 nan 8.270 nan 0.000 0.429 43 L N -0.665 120.558 121.223 -0.001 0.000 2.131 43 L HA -0.050 4.290 4.340 -0.000 0.000 0.206 43 L C 2.369 179.238 176.870 -0.001 0.000 1.087 43 L CA 0.857 55.696 54.840 -0.001 0.000 0.767 43 L CB -0.581 41.478 42.059 -0.001 0.000 0.917 43 L HN 0.067 nan 8.230 nan 0.000 0.441 44 A N -0.526 122.293 122.820 -0.001 0.000 1.930 44 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 44 A C 2.227 179.811 177.584 -0.001 0.000 1.175 44 A CA 1.173 53.209 52.037 -0.001 0.000 0.627 44 A CB -0.492 18.508 19.000 -0.001 0.000 0.815 44 A HN 0.382 nan 8.150 nan 0.000 0.443 45 Q N 0.064 119.864 119.800 -0.000 0.000 2.541 45 Q HA -0.093 4.247 4.340 -0.000 0.000 0.215 45 Q C 0.539 176.539 176.000 -0.000 0.000 0.977 45 Q CA 1.169 56.972 55.803 -0.000 0.000 0.934 45 Q CB -0.089 28.649 28.738 -0.000 0.000 0.988 45 Q HN 0.801 nan 8.270 nan 0.000 0.521 46 E N -2.110 118.090 120.200 -0.000 0.000 2.601 46 E HA 0.187 4.537 4.350 -0.000 0.000 0.219 46 E C 0.669 177.268 176.600 -0.000 0.000 0.964 46 E CA 0.321 56.720 56.400 -0.000 0.000 1.050 46 E CB 0.926 30.626 29.700 -0.000 0.000 1.068 46 E HN 0.448 nan 8.360 nan 0.000 0.496 47 G N 2.197 110.996 108.800 -0.000 0.000 2.225 47 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 47 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 47 G C 0.533 175.432 174.900 -0.001 0.000 0.988 47 G CA 0.124 45.224 45.100 -0.000 0.000 0.625 47 G HN 0.066 nan 8.290 nan 0.000 0.527 48 K N 1.934 122.333 120.400 -0.001 0.000 2.086 48 K HA 0.605 4.925 4.320 -0.000 0.000 0.215 48 K C 1.818 178.418 176.600 -0.001 0.000 1.207 48 K CA 0.772 57.059 56.287 -0.001 0.000 1.206 48 K CB -0.315 32.185 32.500 -0.001 0.000 1.253 48 K HN 0.589 nan 8.250 nan 0.000 0.234 49 A N 1.525 124.344 122.820 -0.001 0.000 1.842 49 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 49 A C 2.127 179.710 177.584 -0.001 0.000 1.206 49 A CA 1.918 53.954 52.037 -0.001 0.000 0.630 49 A CB -0.495 18.504 19.000 -0.001 0.000 0.839 49 A HN 0.732 nan 8.150 nan 0.000 0.447 50 E N -0.870 119.329 120.200 -0.001 0.000 2.070 50 E HA -0.298 4.052 4.350 -0.000 0.000 0.197 50 E C 2.059 178.658 176.600 -0.001 0.000 1.004 50 E CA 1.736 58.136 56.400 -0.001 0.000 0.805 50 E CB -0.145 29.555 29.700 -0.001 0.000 0.744 50 E HN 0.609 nan 8.360 nan 0.000 0.451 51 E N 0.348 120.547 120.200 -0.001 0.000 2.058 51 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 51 E C 1.759 178.358 176.600 -0.001 0.000 0.997 51 E CA 1.645 58.044 56.400 -0.001 0.000 0.801 51 E CB -0.405 29.294 29.700 -0.001 0.000 0.746 51 E HN 0.344 nan 8.360 nan 0.000 0.450 52 A N 0.540 123.359 122.820 -0.001 0.000 1.865 52 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 52 A C 2.385 179.968 177.584 -0.001 0.000 1.191 52 A CA 1.765 53.801 52.037 -0.001 0.000 0.623 52 A CB -0.993 18.007 19.000 -0.001 0.000 0.826 52 A HN 0.342 nan 8.150 nan 0.000 0.444 53 L N -0.552 120.671 121.223 -0.001 0.000 2.012 53 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 53 L C 2.636 179.505 176.870 -0.002 0.000 1.073 53 L CA 2.077 56.916 54.840 -0.002 0.000 0.748 53 L CB -0.542 41.517 42.059 -0.001 0.000 0.891 53 L HN 0.526 nan 8.230 nan 0.000 0.431 54 K N 0.922 121.321 120.400 -0.002 0.000 2.032 54 K HA -0.258 4.062 4.320 -0.000 0.000 0.218 54 K C 2.060 178.658 176.600 -0.003 0.000 1.054 54 K CA 2.076 58.362 56.287 -0.002 0.000 0.941 54 K CB -0.247 32.252 32.500 -0.002 0.000 0.720 54 K HN 0.227 nan 8.250 nan 0.000 0.449 55 I N 0.841 121.409 120.570 -0.002 0.000 2.179 55 I HA -0.319 3.852 4.170 -0.000 0.000 0.242 55 I C 2.774 178.890 176.117 -0.003 0.000 1.088 55 I CA 1.292 62.591 61.300 -0.003 0.000 1.357 55 I CB -0.388 37.611 38.000 -0.002 0.000 1.051 55 I HN 0.444 nan 8.210 nan 0.000 0.409 56 M N 0.992 120.590 119.600 -0.003 0.000 2.103 56 M HA -0.321 4.159 4.480 -0.000 0.000 0.255 56 M C 2.487 178.785 176.300 -0.003 0.000 1.074 56 M CA 2.180 57.479 55.300 -0.003 0.000 1.090 56 M CB -0.299 32.300 32.600 -0.002 0.000 1.325 56 M HN 0.126 nan 8.290 nan 0.000 0.403 57 R N 0.291 120.789 120.500 -0.003 0.000 2.105 57 R HA -0.104 4.236 4.340 -0.000 0.000 0.239 57 R C 2.141 178.438 176.300 -0.005 0.000 1.135 57 R CA 1.593 57.691 56.100 -0.004 0.000 0.967 57 R CB -0.522 29.775 30.300 -0.004 0.000 0.861 57 R HN 0.451 nan 8.270 nan 0.000 0.442 58 K N 0.350 120.747 120.400 -0.005 0.000 1.991 58 K HA -0.128 4.192 4.320 -0.000 0.000 0.212 58 K C 2.248 178.844 176.600 -0.007 0.000 1.049 58 K CA 1.573 57.856 56.287 -0.006 0.000 0.932 58 K CB -0.401 32.096 32.500 -0.005 0.000 0.717 58 K HN 0.224 nan 8.250 nan 0.000 0.441 59 A N 1.739 124.555 122.820 -0.006 0.000 1.884 59 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 59 A C 2.130 179.709 177.584 -0.007 0.000 1.197 59 A CA 2.175 54.208 52.037 -0.006 0.000 0.637 59 A CB -0.752 18.245 19.000 -0.005 0.000 0.827 59 A HN 0.495 nan 8.150 nan 0.000 0.450 60 E N -0.618 119.578 120.200 -0.006 0.000 2.049 60 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 60 E C 2.288 178.882 176.600 -0.010 0.000 1.007 60 E CA 1.561 57.957 56.400 -0.007 0.000 0.809 60 E CB -0.240 29.457 29.700 -0.005 0.000 0.749 60 E HN 0.585 nan 8.360 nan 0.000 0.450 61 S N -0.010 115.684 115.700 -0.010 0.000 2.359 61 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 61 S C 2.073 176.664 174.600 -0.016 0.000 1.035 61 S CA 1.254 59.446 58.200 -0.012 0.000 1.018 61 S CB -0.351 62.843 63.200 -0.011 0.000 0.876 61 S HN 0.337 nan 8.310 nan 0.000 0.448 62 L N 0.713 121.928 121.223 -0.015 0.000 2.079 62 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 62 L C 2.392 179.249 176.870 -0.022 0.000 1.081 62 L CA 1.361 56.190 54.840 -0.018 0.000 0.752 62 L CB -0.581 41.470 42.059 -0.014 0.000 0.896 62 L HN 0.404 nan 8.230 nan 0.000 0.433 63 I N -0.501 120.058 120.570 -0.019 0.000 2.202 63 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 63 I C 2.204 178.304 176.117 -0.029 0.000 1.091 63 I CA 1.294 62.582 61.300 -0.020 0.000 1.368 63 I CB -0.377 37.616 38.000 -0.012 0.000 1.058 63 I HN 0.254 nan 8.210 nan 0.000 0.410 64 D N 0.959 121.343 120.400 -0.027 0.000 2.117 64 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 64 D C 2.181 178.448 176.300 -0.054 0.000 0.982 64 D CA 1.183 55.162 54.000 -0.034 0.000 0.828 64 D CB -0.039 40.747 40.800 -0.023 0.000 0.967 64 D HN 0.294 nan 8.370 nan 0.000 0.464 65 K N 0.683 121.055 120.400 -0.047 0.000 2.063 65 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 65 K C 2.132 178.685 176.600 -0.079 0.000 1.048 65 K CA 1.102 57.356 56.287 -0.055 0.000 0.928 65 K CB -0.058 32.419 32.500 -0.038 0.000 0.713 65 K HN -0.006 nan 8.250 nan 0.000 0.442 66 A N 1.277 124.055 122.820 -0.070 0.000 1.972 66 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 66 A C 2.246 179.745 177.584 -0.141 0.000 1.169 66 A CA 1.813 53.803 52.037 -0.079 0.000 0.635 66 A CB -0.573 18.398 19.000 -0.049 0.000 0.810 66 A HN 0.351 nan 8.150 nan 0.000 0.446 67 A N -0.246 122.480 122.820 -0.157 0.000 2.168 67 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 67 A C 1.900 179.105 177.584 -0.631 0.000 1.152 67 A CA 1.235 53.110 52.037 -0.271 0.000 0.716 67 A CB -0.349 18.584 19.000 -0.112 0.000 0.794 67 A HN 0.575 nan 8.150 nan 0.000 0.465 68 K N -0.386 119.777 120.400 -0.395 0.000 2.211 68 K HA 0.031 4.351 4.320 -0.000 0.000 0.203 68 K C 1.167 177.532 176.600 -0.392 0.000 1.050 68 K CA 0.828 56.910 56.287 -0.341 0.000 0.945 68 K CB -0.010 32.404 32.500 -0.143 0.000 0.732 68 K HN 0.438 nan 8.250 nan 0.000 0.451 69 G N -0.300 108.279 108.800 -0.369 0.000 3.209 69 G HA2 0.166 4.126 3.960 -0.000 0.000 0.236 69 G HA3 0.166 4.126 3.960 -0.000 0.000 0.236 69 G C 0.415 175.311 174.900 -0.008 0.000 1.329 69 G CA -0.514 44.516 45.100 -0.117 0.000 1.015 69 G HN -0.082 nan 8.290 nan 0.000 0.571 70 S N -0.326 115.437 115.700 0.104 0.000 2.399 70 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 70 S C 2.544 177.184 174.600 0.067 0.000 1.022 70 S CA 1.875 60.151 58.200 0.127 0.000 0.983 70 S CB -0.504 62.739 63.200 0.072 0.000 0.803 70 S HN 0.663 nan 8.310 nan 0.000 0.480 71 T N 1.755 116.317 114.554 0.014 0.000 2.567 71 T HA -0.208 4.142 4.350 -0.000 0.000 0.261 71 T C 1.123 175.829 174.700 0.010 0.000 1.123 71 T CA 1.860 63.960 62.100 0.000 0.000 1.166 71 T CB -0.267 68.588 68.868 -0.022 0.000 0.860 71 T HN 0.353 nan 8.240 nan 0.000 0.436 72 L N 0.110 121.335 121.223 0.003 0.000 3.425 72 L HA 0.372 4.712 4.340 -0.000 0.000 0.330 72 L C -0.114 176.784 176.870 0.046 0.000 1.317 72 L CA -0.333 54.517 54.840 0.017 0.000 0.940 72 L CB 0.138 42.194 42.059 -0.006 0.000 1.378 72 L HN 0.162 nan 8.230 nan 0.000 0.611 73 H N 2.010 121.077 119.070 -0.005 0.000 2.983 73 H HA 0.273 4.829 4.556 0.000 0.000 0.361 73 H C 0.218 175.544 175.328 -0.004 0.000 1.145 73 H CA 1.217 57.263 56.048 -0.004 0.000 1.404 73 H CB 0.658 30.417 29.762 -0.004 0.000 1.356 73 H HN 0.213 nan 8.280 nan 0.000 0.612 74 K N 0.220 120.789 120.400 0.282 0.000 9.745 74 K HA -0.142 4.178 4.320 -0.000 0.000 1.119 74 K C 0.983 177.628 176.600 0.074 0.000 1.533 74 K CA 0.246 56.605 56.287 0.119 0.000 0.877 74 K CB -1.026 31.512 32.500 0.063 0.000 1.630 74 K HN 0.662 nan 8.250 nan 0.000 0.423 75 N N 0.863 119.588 118.700 0.041 0.000 2.494 75 N HA -0.010 4.730 4.740 -0.000 0.000 0.182 75 N C 1.460 176.984 175.510 0.024 0.000 1.076 75 N CA 1.135 54.202 53.050 0.027 0.000 0.908 75 N CB -0.210 38.287 38.487 0.016 0.000 0.967 75 N HN 0.532 nan 8.380 nan 0.000 0.449 76 A N 1.370 124.208 122.820 0.030 0.000 1.940 76 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 76 A C 2.420 180.016 177.584 0.019 0.000 1.176 76 A CA 1.854 53.905 52.037 0.023 0.000 0.631 76 A CB -0.691 18.326 19.000 0.028 0.000 0.814 76 A HN 0.321 nan 8.150 nan 0.000 0.446 77 A N -0.084 122.750 122.820 0.024 0.000 1.858 77 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 77 A C 2.571 180.161 177.584 0.010 0.000 1.190 77 A CA 2.314 54.359 52.037 0.013 0.000 0.617 77 A CB -1.269 17.738 19.000 0.012 0.000 0.827 77 A HN 1.154 nan 8.150 nan 0.000 0.443 78 A N -0.252 122.577 122.820 0.014 0.000 1.884 78 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 78 A C 2.254 179.843 177.584 0.008 0.000 1.197 78 A CA 2.263 54.306 52.037 0.011 0.000 0.637 78 A CB -0.674 18.333 19.000 0.012 0.000 0.827 78 A HN 0.569 nan 8.150 nan 0.000 0.450 79 R N -0.514 119.991 120.500 0.009 0.000 2.119 79 R HA -0.205 4.135 4.340 -0.000 0.000 0.246 79 R C 2.459 178.762 176.300 0.005 0.000 1.146 79 R CA 1.974 58.078 56.100 0.006 0.000 0.962 79 R CB -0.228 30.076 30.300 0.007 0.000 0.863 79 R HN 0.608 nan 8.270 nan 0.000 0.442 80 R N 0.027 120.530 120.500 0.004 0.000 2.062 80 R HA -0.076 4.264 4.340 -0.000 0.000 0.229 80 R C 2.380 178.680 176.300 0.001 0.000 1.128 80 R CA 1.445 57.546 56.100 0.002 0.000 0.960 80 R CB -0.268 30.033 30.300 0.001 0.000 0.855 80 R HN 0.169 nan 8.270 nan 0.000 0.432 81 K N 0.571 120.972 120.400 0.001 0.000 2.020 81 K HA -0.178 4.142 4.320 -0.000 0.000 0.212 81 K C 2.364 178.965 176.600 0.001 0.000 1.050 81 K CA 1.874 58.161 56.287 0.000 0.000 0.929 81 K CB -0.278 32.222 32.500 0.001 0.000 0.714 81 K HN 0.023 nan 8.250 nan 0.000 0.443 82 S N 0.582 116.283 115.700 0.002 0.000 2.378 82 S HA -0.212 4.258 4.470 -0.000 0.000 0.221 82 S C 1.890 176.491 174.600 0.001 0.000 1.037 82 S CA 1.570 59.772 58.200 0.002 0.000 1.069 82 S CB -0.183 63.019 63.200 0.003 0.000 1.006 82 S HN 0.245 nan 8.310 nan 0.000 0.423 83 R N 0.466 120.967 120.500 0.002 0.000 2.133 83 R HA -0.101 4.239 4.340 -0.000 0.000 0.247 83 R C 2.441 178.741 176.300 0.001 0.000 1.151 83 R CA 1.643 57.743 56.100 0.001 0.000 0.971 83 R CB -0.708 29.593 30.300 0.001 0.000 0.866 83 R HN 0.451 nan 8.270 nan 0.000 0.447 84 L N 0.507 121.730 121.223 0.000 0.000 1.988 84 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 84 L C 2.229 179.099 176.870 -0.000 0.000 1.071 84 L CA 1.587 56.427 54.840 -0.000 0.000 0.744 84 L CB -0.159 41.899 42.059 -0.001 0.000 0.893 84 L HN 0.280 nan 8.230 nan 0.000 0.433 85 M N -0.995 118.604 119.600 -0.000 0.000 2.539 85 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 85 M C 2.105 178.405 176.300 0.000 0.000 1.069 85 M CA 1.169 56.469 55.300 -0.000 0.000 1.081 85 M CB -0.175 32.425 32.600 -0.000 0.000 1.412 85 M HN 0.216 nan 8.290 nan 0.000 0.482 86 R N 0.195 120.695 120.500 0.000 0.000 2.064 86 R HA -0.010 4.330 4.340 -0.000 0.000 0.221 86 R C 2.014 178.314 176.300 0.000 0.000 1.136 86 R CA 0.994 57.095 56.100 0.000 0.000 0.980 86 R CB 0.163 30.464 30.300 0.001 0.000 0.876 86 R HN 0.182 nan 8.270 nan 0.000 0.437 87 K N -0.060 120.340 120.400 0.000 0.000 2.097 87 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 87 K C 1.934 178.534 176.600 -0.000 0.000 1.049 87 K CA 1.324 57.611 56.287 -0.000 0.000 0.933 87 K CB 0.038 32.538 32.500 -0.000 0.000 0.717 87 K HN 0.029 nan 8.250 nan 0.000 0.442 88 V N 1.123 121.037 119.914 -0.000 0.000 2.244 88 V HA -0.252 3.868 4.120 -0.000 0.000 0.244 88 V C 2.401 178.495 176.094 -0.000 0.000 1.042 88 V CA 1.727 64.026 62.300 -0.000 0.000 1.006 88 V CB -0.486 31.337 31.823 -0.001 0.000 0.641 88 V HN 0.326 nan 8.190 nan 0.000 0.446 89 R N -0.405 120.095 120.500 -0.000 0.000 2.083 89 R HA -0.256 4.084 4.340 -0.000 0.000 0.237 89 R C 2.421 178.721 176.300 -0.000 0.000 1.137 89 R CA 2.227 58.327 56.100 -0.000 0.000 0.951 89 R CB -0.230 30.070 30.300 -0.000 0.000 0.851 89 R HN 0.577 nan 8.270 nan 0.000 0.434 90 Q N 0.186 119.986 119.800 -0.000 0.000 2.020 90 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 90 Q C 2.264 178.264 176.000 -0.000 0.000 0.982 90 Q CA 1.838 57.641 55.803 0.000 0.000 0.838 90 Q CB -0.099 28.639 28.738 0.000 0.000 0.899 90 Q HN 0.362 nan 8.270 nan 0.000 0.423 91 L N 0.042 121.265 121.223 -0.000 0.000 2.042 91 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 91 L C 2.299 179.169 176.870 -0.000 0.000 1.076 91 L CA 1.048 55.888 54.840 -0.000 0.000 0.749 91 L CB -0.454 41.605 42.059 -0.000 0.000 0.893 91 L HN 0.305 nan 8.230 nan 0.000 0.432 92 L N -0.568 120.655 121.223 -0.000 0.000 2.027 92 L HA -0.212 4.128 4.340 -0.000 0.000 0.206 92 L C 2.580 179.450 176.870 -0.000 0.000 1.074 92 L CA 1.316 56.155 54.840 -0.000 0.000 0.745 92 L CB -0.487 41.572 42.059 -0.000 0.000 0.898 92 L HN 0.284 nan 8.230 nan 0.000 0.433 93 E N 0.269 120.469 120.200 -0.000 0.000 2.130 93 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 93 E C 1.665 178.265 176.600 -0.000 0.000 0.998 93 E CA 1.107 57.507 56.400 -0.000 0.000 0.806 93 E CB -0.223 29.477 29.700 -0.000 0.000 0.738 93 E HN 0.476 nan 8.360 nan 0.000 0.459 94 A N -0.072 122.748 122.820 -0.000 0.000 2.150 94 A HA 0.302 4.622 4.320 -0.000 0.000 0.220 94 A C 0.887 178.471 177.584 -0.000 0.000 1.356 94 A CA 0.988 53.025 52.037 -0.000 0.000 1.145 94 A CB -0.547 18.453 19.000 -0.000 0.000 0.826 94 A HN 0.301 nan 8.150 nan 0.000 0.524 95 A N -2.238 120.582 122.820 -0.000 0.000 3.497 95 A HA 0.434 4.754 4.320 -0.000 0.000 0.107 95 A C 1.194 178.778 177.584 -0.000 0.000 1.316 95 A CA 0.418 52.455 52.037 -0.000 0.000 1.327 95 A CB -0.970 18.030 19.000 -0.000 0.000 1.061 95 A HN 1.573 nan 8.150 nan 0.000 0.486 96 G N -0.099 108.701 108.800 -0.000 0.000 2.683 96 G HA2 0.626 4.586 3.960 -0.000 0.000 0.260 96 G HA3 0.626 4.586 3.960 -0.000 0.000 0.260 96 G C 0.175 175.074 174.900 -0.000 0.000 1.238 96 G CA 0.669 45.769 45.100 -0.000 0.000 0.934 96 G HN 1.856 nan 8.290 nan 0.000 0.534 97 A N 0.267 123.087 122.820 -0.000 0.000 2.340 97 A HA 0.747 5.067 4.320 -0.000 0.000 0.331 97 A C -2.187 175.396 177.584 -0.000 0.000 1.140 97 A CA -1.538 50.499 52.037 -0.000 0.000 0.801 97 A CB 1.580 20.580 19.000 -0.000 0.000 1.234 97 A HN 0.506 nan 8.150 nan 0.000 0.469 98 P HA 0.094 nan 4.420 nan 0.000 0.259 98 P C 0.528 177.828 177.300 -0.001 0.000 1.635 98 P CA 0.118 63.218 63.100 -0.000 0.000 1.199 98 P CB -0.099 31.601 31.700 -0.000 0.000 1.850 99 L N 3.655 124.878 121.223 -0.001 0.000 1.899 99 L HA -0.133 4.207 4.340 -0.000 0.000 0.220 99 L C 2.608 179.478 176.870 -0.001 0.000 1.091 99 L CA 1.044 55.883 54.840 -0.001 0.000 0.781 99 L CB -1.094 40.964 42.059 -0.001 0.000 0.886 99 L HN 0.137 nan 8.230 nan 0.000 0.430 100 I N 0.744 121.313 120.570 -0.001 0.000 2.381 100 I HA -0.250 3.920 4.170 -0.000 0.000 0.255 100 I C 1.478 177.594 176.117 -0.001 0.000 1.140 100 I CA 1.212 62.511 61.300 -0.001 0.000 1.404 100 I CB -0.687 37.312 38.000 -0.001 0.000 1.075 100 I HN 0.652 nan 8.210 nan 0.000 0.433 101 G N 0.822 109.621 108.800 -0.001 0.000 2.402 101 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.300 101 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.300 101 G C 0.789 175.688 174.900 -0.001 0.000 0.987 101 G CA 0.450 45.549 45.100 -0.001 0.000 0.881 101 G HN 0.736 nan 8.290 nan 0.000 0.512 102 G N -1.237 107.562 108.800 -0.001 0.000 3.295 102 G HA2 0.498 4.458 3.960 -0.000 0.000 0.231 102 G HA3 0.498 4.458 3.960 -0.000 0.000 0.231 102 G C 1.055 175.954 174.900 -0.002 0.000 1.277 102 G CA 1.020 46.119 45.100 -0.001 0.000 1.013 102 G HN 1.453 nan 8.290 nan 0.000 0.509 103 G N -0.437 108.362 108.800 -0.001 0.000 3.990 103 G HA2 0.095 4.055 3.960 -0.000 0.000 0.204 103 G HA3 0.095 4.055 3.960 -0.000 0.000 0.204 103 G C 0.356 175.256 174.900 -0.001 0.000 1.420 103 G CA -0.573 44.526 45.100 -0.001 0.000 0.942 103 G HN 0.239 nan 8.290 nan 0.000 0.606 104 L N 2.981 124.203 121.223 -0.001 0.000 2.439 104 L HA 0.481 4.821 4.340 -0.000 0.000 0.269 104 L C 0.766 177.636 176.870 -0.000 0.000 1.179 104 L CA -0.319 54.521 54.840 -0.000 0.000 0.828 104 L CB 1.360 43.418 42.059 -0.000 0.000 1.106 104 L HN 0.372 nan 8.230 nan 0.000 0.467 105 S N 1.795 117.495 115.700 -0.000 0.000 2.525 105 S HA 0.608 5.078 4.470 -0.000 0.000 0.278 105 S C 0.368 174.968 174.600 -0.000 0.000 1.234 105 S CA -0.643 57.557 58.200 -0.000 0.000 1.058 105 S CB 1.613 64.813 63.200 0.000 0.000 0.983 105 S HN 0.819 nan 8.310 nan 0.000 0.495 106 A N 0.000 122.820 122.820 -0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486