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 2ic6_1_A DATA FIRST_RESID 2 DATA SEQUENCE STLKEVQDNI TLHEQRLVTT RQKLKDAERA VELDPDDVNK STLQSRRAAV DATA SEQUENCE SALETKLGEL KRELADLIAA Q 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 2 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.602 174.600 0.004 0.000 0.000 2 S CA 0.000 58.202 58.200 0.003 0.000 0.000 2 S CB 0.000 63.202 63.200 0.003 0.000 0.000 3 T N 3.018 117.574 114.554 0.003 0.000 2.684 3 T HA -0.061 4.289 4.350 0.000 0.000 0.267 3 T C 1.781 176.483 174.700 0.002 0.000 1.036 3 T CA 1.962 64.063 62.100 0.002 0.000 1.148 3 T CB -0.448 68.420 68.868 0.001 0.000 0.863 3 T HN 0.184 nan 8.240 nan 0.000 0.436 4 L N 0.973 122.197 121.223 0.002 0.000 2.046 4 L HA -0.020 4.320 4.340 0.000 0.000 0.208 4 L C 2.415 179.287 176.870 0.004 0.000 1.077 4 L CA 1.458 56.299 54.840 0.002 0.000 0.747 4 L CB -0.653 41.407 42.059 0.001 0.000 0.896 4 L HN 0.101 nan 8.230 nan 0.000 0.432 5 K N 0.273 120.675 120.400 0.005 0.000 2.097 5 K HA -0.165 4.155 4.320 0.000 0.000 0.206 5 K C 1.947 178.553 176.600 0.010 0.000 1.049 5 K CA 1.456 57.747 56.287 0.007 0.000 0.933 5 K CB -0.159 32.345 32.500 0.006 0.000 0.717 5 K HN 0.370 nan 8.250 nan 0.000 0.442 6 E N -0.397 119.809 120.200 0.009 0.000 2.077 6 E HA -0.152 4.198 4.350 0.000 0.000 0.193 6 E C 1.895 178.505 176.600 0.016 0.000 0.989 6 E CA 1.517 57.925 56.400 0.013 0.000 0.800 6 E CB -0.032 29.675 29.700 0.011 0.000 0.746 6 E HN 0.083 nan 8.360 nan 0.000 0.452 7 V N 1.042 120.962 119.914 0.010 0.000 2.295 7 V HA -0.274 3.846 4.120 0.000 0.000 0.246 7 V C 2.413 178.514 176.094 0.011 0.000 1.049 7 V CA 1.906 64.209 62.300 0.006 0.000 1.024 7 V CB -0.523 31.298 31.823 -0.004 0.000 0.648 7 V HN 0.198 nan 8.190 nan 0.000 0.447 8 Q N 0.506 120.312 119.800 0.011 0.000 2.112 8 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 8 Q C 1.813 177.828 176.000 0.025 0.000 0.987 8 Q CA 2.207 58.019 55.803 0.015 0.000 0.858 8 Q CB -0.545 28.199 28.738 0.011 0.000 0.905 8 Q HN 0.643 nan 8.270 nan 0.000 0.420 9 D N -0.692 119.723 120.400 0.026 0.000 2.144 9 D HA -0.131 4.509 4.640 0.000 0.000 0.199 9 D C 1.441 177.775 176.300 0.057 0.000 0.984 9 D CA 0.977 54.997 54.000 0.033 0.000 0.834 9 D CB -0.399 40.416 40.800 0.025 0.000 0.955 9 D HN 0.474 nan 8.370 nan 0.000 0.465 10 N N 0.068 118.811 118.700 0.071 0.000 2.188 10 N HA -0.077 4.663 4.740 0.000 0.000 0.184 10 N C 1.948 177.577 175.510 0.198 0.000 1.018 10 N CA 0.290 53.426 53.050 0.144 0.000 0.858 10 N CB 0.118 38.668 38.487 0.105 0.000 0.989 10 N HN 0.076 nan 8.380 nan 0.000 0.426 11 I N 0.566 121.188 120.570 0.087 0.000 2.179 11 I HA -0.260 3.910 4.170 0.000 0.000 0.242 11 I C 2.151 178.325 176.117 0.095 0.000 1.088 11 I CA 1.113 62.454 61.300 0.068 0.000 1.357 11 I CB -0.525 37.488 38.000 0.023 0.000 1.051 11 I HN 0.173 nan 8.210 nan 0.000 0.409 12 T N 1.272 115.867 114.554 0.067 0.000 2.684 12 T HA -0.225 4.125 4.350 0.000 0.000 0.267 12 T C 1.861 176.590 174.700 0.048 0.000 1.036 12 T CA 1.607 63.736 62.100 0.048 0.000 1.148 12 T CB -0.426 68.460 68.868 0.030 0.000 0.863 12 T HN 0.190 nan 8.240 nan 0.000 0.436 13 L N 0.562 121.815 121.223 0.050 0.000 2.042 13 L HA -0.104 4.236 4.340 0.000 0.000 0.210 13 L C 2.163 179.000 176.870 -0.056 0.000 1.076 13 L CA 1.961 56.791 54.840 -0.018 0.000 0.749 13 L CB -0.714 41.318 42.059 -0.046 0.000 0.893 13 L HN 0.322 nan 8.230 nan 0.000 0.432 14 H N -0.757 118.313 119.070 -0.000 0.000 2.395 14 H HA -0.041 4.515 4.556 -0.000 0.000 0.299 14 H C 2.148 177.476 175.328 -0.000 0.000 1.070 14 H CA 1.427 57.475 56.048 -0.000 0.000 1.356 14 H CB 0.100 29.862 29.762 -0.000 0.000 1.401 14 H HN 0.354 nan 8.280 nan 0.000 0.524 15 E N 0.798 121.063 120.200 0.109 0.000 2.110 15 E HA -0.180 4.170 4.350 0.000 0.000 0.193 15 E C 2.049 178.667 176.600 0.030 0.000 0.988 15 E CA 0.950 57.385 56.400 0.058 0.000 0.804 15 E CB -0.076 29.650 29.700 0.043 0.000 0.745 15 E HN 0.661 nan 8.360 nan 0.000 0.458 16 Q N 0.234 120.044 119.800 0.016 0.000 2.050 16 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 16 Q C 2.292 178.286 176.000 -0.011 0.000 0.980 16 Q CA 1.017 56.819 55.803 -0.002 0.000 0.840 16 Q CB -0.151 28.581 28.738 -0.011 0.000 0.898 16 Q HN 0.170 nan 8.270 nan 0.000 0.424 17 R N 0.218 120.701 120.500 -0.027 0.000 2.120 17 R HA -0.125 4.215 4.340 0.000 0.000 0.234 17 R C 2.277 178.574 176.300 -0.006 0.000 1.123 17 R CA 0.756 56.835 56.100 -0.035 0.000 0.975 17 R CB -0.317 29.934 30.300 -0.082 0.000 0.866 17 R HN 0.167 nan 8.270 nan 0.000 0.446 18 L N 0.735 121.967 121.223 0.015 0.000 2.046 18 L HA -0.147 4.193 4.340 0.000 0.000 0.208 18 L C 2.058 178.935 176.870 0.012 0.000 1.077 18 L CA 1.569 56.423 54.840 0.022 0.000 0.747 18 L CB -0.372 41.709 42.059 0.035 0.000 0.896 18 L HN -0.111 nan 8.230 nan 0.000 0.432 19 V N -0.246 119.673 119.914 0.009 0.000 2.295 19 V HA -0.322 3.798 4.120 0.000 0.000 0.246 19 V C 2.712 178.807 176.094 0.002 0.000 1.049 19 V CA 2.273 64.576 62.300 0.005 0.000 1.024 19 V CB -1.317 30.508 31.823 0.004 0.000 0.648 19 V HN 0.765 nan 8.190 nan 0.000 0.447 20 T N -2.865 111.687 114.554 -0.002 0.000 2.821 20 T HA -0.188 4.162 4.350 0.000 0.000 0.267 20 T C 1.782 176.481 174.700 -0.003 0.000 1.046 20 T CA 1.931 64.028 62.100 -0.004 0.000 1.139 20 T CB -0.740 68.123 68.868 -0.009 0.000 0.871 20 T HN 0.456 nan 8.240 nan 0.000 0.454 21 T N 1.521 116.074 114.554 -0.002 0.000 2.821 21 T HA 0.024 4.374 4.350 0.000 0.000 0.267 21 T C 2.157 176.858 174.700 0.003 0.000 1.046 21 T CA 0.939 63.039 62.100 0.001 0.000 1.139 21 T CB -0.231 68.639 68.868 0.003 0.000 0.871 21 T HN 0.393 nan 8.240 nan 0.000 0.454 22 R N 0.585 121.088 120.500 0.005 0.000 2.115 22 R HA -0.074 4.266 4.340 0.000 0.000 0.230 22 R C 2.654 178.955 176.300 0.003 0.000 1.111 22 R CA 1.103 57.206 56.100 0.005 0.000 0.976 22 R CB -0.191 30.113 30.300 0.006 0.000 0.870 22 R HN 0.272 nan 8.270 nan 0.000 0.445 23 Q N 1.346 121.147 119.800 0.002 0.000 2.084 23 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 23 Q C 1.487 177.487 176.000 0.001 0.000 0.978 23 Q CA 1.768 57.572 55.803 0.001 0.000 0.844 23 Q CB 0.098 28.836 28.738 -0.000 0.000 0.898 23 Q HN 0.148 nan 8.270 nan 0.000 0.426 24 K N -0.340 120.060 120.400 0.000 0.000 2.097 24 K HA -0.150 4.170 4.320 0.000 0.000 0.206 24 K C 1.957 178.558 176.600 0.001 0.000 1.049 24 K CA 1.216 57.503 56.287 -0.000 0.000 0.933 24 K CB -0.305 32.194 32.500 -0.001 0.000 0.717 24 K HN 0.195 nan 8.250 nan 0.000 0.442 25 L N 1.965 123.189 121.223 0.002 0.000 2.017 25 L HA -0.179 4.161 4.340 0.000 0.000 0.208 25 L C 1.737 178.608 176.870 0.002 0.000 1.073 25 L CA 1.839 56.680 54.840 0.002 0.000 0.745 25 L CB -0.254 41.807 42.059 0.004 0.000 0.894 25 L HN -0.010 nan 8.230 nan 0.000 0.432 26 K N -0.397 120.004 120.400 0.002 0.000 2.063 26 K HA -0.180 4.140 4.320 0.000 0.000 0.208 26 K C 1.773 178.374 176.600 0.001 0.000 1.048 26 K CA 1.627 57.916 56.287 0.002 0.000 0.928 26 K CB -0.362 32.139 32.500 0.002 0.000 0.713 26 K HN 0.403 nan 8.250 nan 0.000 0.442 27 D N 0.709 121.110 120.400 0.001 0.000 2.097 27 D HA -0.154 4.486 4.640 0.000 0.000 0.195 27 D C 1.865 178.165 176.300 0.001 0.000 0.989 27 D CA 1.486 55.486 54.000 0.000 0.000 0.827 27 D CB -0.273 40.527 40.800 0.000 0.000 0.966 27 D HN 0.224 nan 8.370 nan 0.000 0.456 28 A N 0.893 123.713 122.820 0.001 0.000 1.930 28 A HA -0.182 4.138 4.320 0.000 0.000 0.217 28 A C 2.068 179.653 177.584 0.001 0.000 1.175 28 A CA 1.368 53.405 52.037 0.001 0.000 0.627 28 A CB -0.477 18.524 19.000 0.001 0.000 0.815 28 A HN 0.200 nan 8.150 nan 0.000 0.443 29 E N -0.869 119.332 120.200 0.001 0.000 2.077 29 E HA -0.215 4.135 4.350 0.000 0.000 0.193 29 E C 2.284 178.884 176.600 0.001 0.000 0.989 29 E CA 1.229 57.630 56.400 0.001 0.000 0.800 29 E CB -0.121 29.580 29.700 0.002 0.000 0.746 29 E HN 0.436 nan 8.360 nan 0.000 0.452 30 R N 1.161 121.662 120.500 0.001 0.000 2.081 30 R HA -0.071 4.269 4.340 0.000 0.000 0.235 30 R C 1.979 178.279 176.300 0.001 0.000 1.131 30 R CA 1.590 57.691 56.100 0.001 0.000 0.960 30 R CB -0.691 29.610 30.300 0.001 0.000 0.856 30 R HN 0.157 nan 8.270 nan 0.000 0.436 31 A N -0.416 122.404 122.820 0.001 0.000 1.902 31 A HA -0.099 4.221 4.320 0.000 0.000 0.217 31 A C 2.307 179.891 177.584 0.001 0.000 1.181 31 A CA 1.787 53.825 52.037 0.000 0.000 0.623 31 A CB -0.659 18.341 19.000 0.000 0.000 0.818 31 A HN 0.185 nan 8.150 nan 0.000 0.443 32 V N -0.096 119.818 119.914 0.001 0.000 2.453 32 V HA -0.227 3.893 4.120 0.000 0.000 0.247 32 V C 2.345 178.439 176.094 0.001 0.000 1.048 32 V CA 2.095 64.396 62.300 0.001 0.000 1.049 32 V CB -0.791 31.032 31.823 0.001 0.000 0.672 32 V HN 0.632 nan 8.190 nan 0.000 0.457 33 E N 0.076 120.276 120.200 0.001 0.000 2.085 33 E HA -0.218 4.132 4.350 0.000 0.000 0.194 33 E C 2.155 178.756 176.600 0.001 0.000 0.994 33 E CA 1.416 57.817 56.400 0.001 0.000 0.801 33 E CB -0.150 29.551 29.700 0.001 0.000 0.743 33 E HN 0.509 nan 8.360 nan 0.000 0.453 34 L N -0.190 121.033 121.223 0.001 0.000 2.209 34 L HA 0.025 4.365 4.340 0.000 0.000 0.207 34 L C 0.638 177.508 176.870 0.000 0.000 1.094 34 L CA 0.411 55.252 54.840 0.000 0.000 0.790 34 L CB 0.409 42.468 42.059 0.000 0.000 0.932 34 L HN 0.010 nan 8.230 nan 0.000 0.447 35 D N -0.172 120.228 120.400 0.000 0.000 2.337 35 D HA 0.145 4.785 4.640 0.000 0.000 0.238 35 D C -2.449 173.851 176.300 0.000 0.000 1.331 35 D CA -1.551 52.449 54.000 0.000 0.000 0.967 35 D CB 1.465 42.265 40.800 0.000 0.000 1.382 35 D HN -0.147 nan 8.370 nan 0.000 0.549 36 P HA 0.143 nan 4.420 nan 0.000 0.225 36 P C -0.324 176.977 177.300 0.001 0.000 1.768 36 P CA -0.318 62.782 63.100 0.001 0.000 0.943 36 P CB -0.187 31.514 31.700 0.001 0.000 1.936 37 D N -0.516 119.884 120.400 0.001 0.000 2.383 37 D HA 0.024 4.665 4.640 0.000 0.000 0.248 37 D C 0.695 176.996 176.300 0.001 0.000 1.170 37 D CA -0.339 53.661 54.000 0.000 0.000 0.977 37 D CB 0.559 41.359 40.800 0.000 0.000 1.120 37 D HN -0.176 nan 8.370 nan 0.000 0.481 38 D N -0.029 120.371 120.400 0.001 0.000 2.117 38 D HA -0.116 4.524 4.640 0.000 0.000 0.197 38 D C 2.062 178.362 176.300 0.001 0.000 0.987 38 D CA 0.882 54.883 54.000 0.001 0.000 0.829 38 D CB -0.240 40.561 40.800 0.001 0.000 0.961 38 D HN 0.245 nan 8.370 nan 0.000 0.460 39 V N 1.610 121.524 119.914 0.001 0.000 2.295 39 V HA -0.221 3.899 4.120 0.000 0.000 0.246 39 V C 2.043 178.137 176.094 0.001 0.000 1.049 39 V CA 1.483 63.784 62.300 0.000 0.000 1.024 39 V CB -0.465 31.358 31.823 0.000 0.000 0.648 39 V HN 0.139 nan 8.190 nan 0.000 0.447 40 N N 0.277 118.977 118.700 0.001 0.000 2.166 40 N HA -0.148 4.592 4.740 0.000 0.000 0.186 40 N C 1.799 177.309 175.510 0.001 0.000 1.019 40 N CA 1.259 54.309 53.050 0.001 0.000 0.856 40 N CB -0.288 38.200 38.487 0.001 0.000 0.993 40 N HN 0.523 nan 8.380 nan 0.000 0.426 41 K N 0.137 120.538 120.400 0.001 0.000 2.097 41 K HA -0.006 4.314 4.320 0.000 0.000 0.205 41 K C 2.120 178.720 176.600 0.001 0.000 1.050 41 K CA 0.891 57.178 56.287 0.001 0.000 0.938 41 K CB -0.154 32.346 32.500 0.001 0.000 0.718 41 K HN 0.045 nan 8.250 nan 0.000 0.442 42 S N 0.351 116.052 115.700 0.001 0.000 2.368 42 S HA -0.124 4.346 4.470 0.000 0.000 0.224 42 S C 1.876 176.477 174.600 0.001 0.000 1.029 42 S CA 1.720 59.921 58.200 0.001 0.000 0.988 42 S CB -0.280 62.920 63.200 0.001 0.000 0.838 42 S HN 0.251 nan 8.310 nan 0.000 0.462 43 T N 2.868 117.423 114.554 0.001 0.000 2.684 43 T HA -0.092 4.258 4.350 0.000 0.000 0.267 43 T C 1.686 176.387 174.700 0.001 0.000 1.036 43 T CA 1.516 63.617 62.100 0.001 0.000 1.148 43 T CB -0.580 68.288 68.868 0.001 0.000 0.863 43 T HN 0.323 nan 8.240 nan 0.000 0.436 44 L N 1.247 122.471 121.223 0.001 0.000 2.017 44 L HA -0.084 4.256 4.340 0.000 0.000 0.208 44 L C 2.598 179.469 176.870 0.002 0.000 1.073 44 L CA 1.876 56.717 54.840 0.002 0.000 0.745 44 L CB -0.923 41.137 42.059 0.002 0.000 0.894 44 L HN 0.275 nan 8.230 nan 0.000 0.432 45 Q N -1.074 118.727 119.800 0.002 0.000 2.077 45 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 45 Q C 2.125 178.126 176.000 0.003 0.000 0.989 45 Q CA 2.403 58.208 55.803 0.003 0.000 0.853 45 Q CB -0.088 28.651 28.738 0.002 0.000 0.907 45 Q HN 0.625 nan 8.270 nan 0.000 0.418 46 S N 0.201 115.903 115.700 0.003 0.000 2.355 46 S HA -0.083 4.387 4.470 0.000 0.000 0.222 46 S C 1.817 176.419 174.600 0.004 0.000 1.031 46 S CA 0.912 59.114 58.200 0.003 0.000 0.993 46 S CB -0.141 63.060 63.200 0.002 0.000 0.859 46 S HN 0.339 nan 8.310 nan 0.000 0.453 47 R N 1.401 121.903 120.500 0.003 0.000 2.096 47 R HA 0.095 4.435 4.340 0.000 0.000 0.235 47 R C 2.334 178.637 176.300 0.005 0.000 1.127 47 R CA 1.008 57.111 56.100 0.004 0.000 0.968 47 R CB -0.628 29.674 30.300 0.003 0.000 0.861 47 R HN 0.421 nan 8.270 nan 0.000 0.440 48 R N 0.270 120.772 120.500 0.005 0.000 2.083 48 R HA -0.073 4.267 4.340 0.000 0.000 0.237 48 R C 2.287 178.591 176.300 0.007 0.000 1.137 48 R CA 1.659 57.762 56.100 0.005 0.000 0.951 48 R CB -0.453 29.850 30.300 0.004 0.000 0.851 48 R HN 0.214 nan 8.270 nan 0.000 0.434 49 A N 1.033 123.857 122.820 0.006 0.000 1.933 49 A HA -0.098 4.222 4.320 0.000 0.000 0.218 49 A C 2.343 179.933 177.584 0.011 0.000 1.175 49 A CA 1.633 53.675 52.037 0.008 0.000 0.628 49 A CB -0.593 18.411 19.000 0.007 0.000 0.814 49 A HN 0.419 nan 8.150 nan 0.000 0.444 50 A N -0.561 122.265 122.820 0.010 0.000 1.877 50 A HA 0.004 4.324 4.320 0.000 0.000 0.216 50 A C 2.235 179.829 177.584 0.017 0.000 1.186 50 A CA 1.767 53.812 52.037 0.013 0.000 0.620 50 A CB -0.936 18.070 19.000 0.009 0.000 0.822 50 A HN 0.369 nan 8.150 nan 0.000 0.443 51 V N -0.553 119.370 119.914 0.014 0.000 2.295 51 V HA -0.210 3.910 4.120 0.000 0.000 0.246 51 V C 2.815 178.919 176.094 0.018 0.000 1.049 51 V CA 2.351 64.661 62.300 0.016 0.000 1.024 51 V CB -0.720 31.110 31.823 0.012 0.000 0.648 51 V HN 0.642 nan 8.190 nan 0.000 0.447 52 S N -0.457 115.251 115.700 0.014 0.000 2.382 52 S HA -0.157 4.313 4.470 0.000 0.000 0.228 52 S C 2.118 176.727 174.600 0.015 0.000 1.027 52 S CA 1.494 59.702 58.200 0.012 0.000 0.991 52 S CB -0.304 62.901 63.200 0.009 0.000 0.823 52 S HN 0.614 nan 8.310 nan 0.000 0.469 53 A N 1.134 123.965 122.820 0.019 0.000 1.933 53 A HA 0.063 4.383 4.320 0.000 0.000 0.218 53 A C 2.159 179.764 177.584 0.035 0.000 1.175 53 A CA 1.231 53.281 52.037 0.023 0.000 0.628 53 A CB -0.682 18.332 19.000 0.025 0.000 0.814 53 A HN 0.563 nan 8.150 nan 0.000 0.444 54 L N -0.849 120.403 121.223 0.048 0.000 2.056 54 L HA -0.191 4.149 4.340 0.000 0.000 0.207 54 L C 2.591 179.490 176.870 0.048 0.000 1.078 54 L CA 1.576 56.463 54.840 0.079 0.000 0.749 54 L CB -0.472 41.636 42.059 0.081 0.000 0.901 54 L HN 0.462 nan 8.230 nan 0.000 0.433 55 E N -0.707 119.510 120.200 0.029 0.000 2.077 55 E HA -0.182 4.168 4.350 0.000 0.000 0.193 55 E C 2.078 178.678 176.600 0.000 0.000 0.989 55 E CA 1.707 58.115 56.400 0.014 0.000 0.800 55 E CB -0.067 29.640 29.700 0.011 0.000 0.746 55 E HN 0.428 nan 8.360 nan 0.000 0.452 56 T N 1.089 115.643 114.554 -0.000 0.000 2.652 56 T HA -0.201 4.149 4.350 0.000 0.000 0.267 56 T C 1.846 176.528 174.700 -0.029 0.000 1.039 56 T CA 1.704 63.798 62.100 -0.011 0.000 1.153 56 T CB -0.165 68.700 68.868 -0.005 0.000 0.863 56 T HN -0.012 nan 8.240 nan 0.000 0.428 57 K N 1.166 121.544 120.400 -0.037 0.000 2.057 57 K HA 0.045 4.365 4.320 0.000 0.000 0.207 57 K C 2.081 178.596 176.600 -0.141 0.000 1.049 57 K CA 1.245 57.475 56.287 -0.095 0.000 0.931 57 K CB -0.800 31.634 32.500 -0.110 0.000 0.714 57 K HN 0.298 nan 8.250 nan 0.000 0.440 58 L N -0.359 120.804 121.223 -0.100 0.000 2.042 58 L HA -0.111 4.229 4.340 0.000 0.000 0.210 58 L C 2.415 179.251 176.870 -0.056 0.000 1.076 58 L CA 1.562 56.355 54.840 -0.079 0.000 0.749 58 L CB -0.812 41.237 42.059 -0.018 0.000 0.893 58 L HN 0.489 nan 8.230 nan 0.000 0.432 59 G N -0.686 108.090 108.800 -0.039 0.000 2.422 59 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 59 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 59 G C 1.397 176.275 174.900 -0.036 0.000 1.146 59 G CA 0.602 45.685 45.100 -0.029 0.000 0.769 59 G HN 0.416 nan 8.290 nan 0.000 0.547 60 E N 0.118 120.290 120.200 -0.047 0.000 2.031 60 E HA -0.058 4.292 4.350 0.000 0.000 0.193 60 E C 2.571 179.139 176.600 -0.053 0.000 0.994 60 E CA 0.676 57.048 56.400 -0.047 0.000 0.800 60 E CB -0.241 29.428 29.700 -0.052 0.000 0.752 60 E HN 0.367 nan 8.360 nan 0.000 0.447 61 L N 0.970 122.147 121.223 -0.078 0.000 2.042 61 L HA -0.234 4.106 4.340 0.000 0.000 0.210 61 L C 2.411 179.254 176.870 -0.045 0.000 1.076 61 L CA 1.415 56.210 54.840 -0.075 0.000 0.749 61 L CB -0.327 41.664 42.059 -0.114 0.000 0.893 61 L HN 0.057 nan 8.230 nan 0.000 0.432 62 K N -0.383 119.994 120.400 -0.038 0.000 2.057 62 K HA -0.123 4.197 4.320 0.000 0.000 0.206 62 K C 2.263 178.852 176.600 -0.019 0.000 1.050 62 K CA 1.075 57.348 56.287 -0.023 0.000 0.935 62 K CB -0.098 32.391 32.500 -0.018 0.000 0.715 62 K HN 0.218 nan 8.250 nan 0.000 0.439 63 R N 1.054 121.542 120.500 -0.020 0.000 2.081 63 R HA -0.127 4.213 4.340 0.000 0.000 0.235 63 R C 2.134 178.425 176.300 -0.015 0.000 1.131 63 R CA 1.436 57.526 56.100 -0.016 0.000 0.960 63 R CB -0.086 30.205 30.300 -0.016 0.000 0.856 63 R HN 0.306 nan 8.270 nan 0.000 0.436 64 E N 0.448 120.636 120.200 -0.019 0.000 2.072 64 E HA -0.192 4.158 4.350 0.000 0.000 0.191 64 E C 1.919 178.510 176.600 -0.014 0.000 0.985 64 E CA 0.804 57.194 56.400 -0.017 0.000 0.801 64 E CB -0.089 29.598 29.700 -0.021 0.000 0.750 64 E HN 0.087 nan 8.360 nan 0.000 0.452 65 L N 1.195 122.410 121.223 -0.014 0.000 2.083 65 L HA -0.147 4.193 4.340 0.000 0.000 0.209 65 L C 2.205 179.071 176.870 -0.007 0.000 1.083 65 L CA 1.910 56.744 54.840 -0.010 0.000 0.752 65 L CB -0.689 41.364 42.059 -0.009 0.000 0.899 65 L HN 0.033 nan 8.230 nan 0.000 0.433 66 A N -1.007 121.808 122.820 -0.008 0.000 1.883 66 A HA -0.260 4.060 4.320 0.000 0.000 0.217 66 A C 2.145 179.726 177.584 -0.006 0.000 1.186 66 A CA 2.098 54.132 52.037 -0.006 0.000 0.624 66 A CB -0.851 18.145 19.000 -0.006 0.000 0.822 66 A HN 0.554 nan 8.150 nan 0.000 0.444 67 D N -0.380 120.016 120.400 -0.007 0.000 2.149 67 D HA -0.051 4.589 4.640 0.000 0.000 0.201 67 D C 2.010 178.307 176.300 -0.005 0.000 0.972 67 D CA 0.855 54.852 54.000 -0.006 0.000 0.835 67 D CB -0.118 40.678 40.800 -0.006 0.000 0.966 67 D HN 0.443 nan 8.370 nan 0.000 0.476 68 L N 0.631 121.851 121.223 -0.005 0.000 2.042 68 L HA -0.180 4.160 4.340 0.000 0.000 0.210 68 L C 2.560 179.428 176.870 -0.003 0.000 1.076 68 L CA 0.823 55.661 54.840 -0.004 0.000 0.749 68 L CB -0.287 41.769 42.059 -0.004 0.000 0.893 68 L HN 0.021 nan 8.230 nan 0.000 0.432 69 I N -0.309 120.259 120.570 -0.003 0.000 2.179 69 I HA -0.294 3.876 4.170 0.000 0.000 0.242 69 I C 2.789 178.904 176.117 -0.002 0.000 1.088 69 I CA 1.255 62.554 61.300 -0.002 0.000 1.357 69 I CB -0.472 37.527 38.000 -0.002 0.000 1.051 69 I HN 0.201 nan 8.210 nan 0.000 0.409 70 A N 0.612 123.431 122.820 -0.003 0.000 1.940 70 A HA -0.180 4.140 4.320 0.000 0.000 0.219 70 A C 2.484 180.067 177.584 -0.002 0.000 1.176 70 A CA 1.942 53.977 52.037 -0.002 0.000 0.631 70 A CB -0.788 18.211 19.000 -0.003 0.000 0.814 70 A HN 0.460 nan 8.150 nan 0.000 0.446 71 A N -1.376 121.443 122.820 -0.002 0.000 1.968 71 A HA 0.038 4.358 4.320 0.000 0.000 0.217 71 A C 1.573 179.156 177.584 -0.002 0.000 1.169 71 A CA 0.715 52.751 52.037 -0.002 0.000 0.638 71 A CB -0.215 18.784 19.000 -0.002 0.000 0.812 71 A HN 0.520 nan 8.150 nan 0.000 0.446 72 Q N 0.000 119.799 119.800 -0.001 0.000 0.000 72 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 72 Q CA 0.000 55.802 55.803 -0.001 0.000 0.000 72 Q CB 0.000 28.738 28.738 -0.001 0.000 0.000 72 Q HN 0.000 nan 8.270 nan 0.000 0.000