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 2xdj_1_A DATA FIRST_RESID 2 DATA SEQUENCE GSVEDRVTQL ERISNAHSQL LTQLQQQLSD NQSDIDSLRG QIQENQYQLN DATA SEQUENCE QVVERQKQIL LQIDSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.898 174.900 -0.004 0.000 0.946 2 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 3 S N -0.859 114.839 115.700 -0.004 0.000 2.596 3 S HA 0.344 4.814 4.470 0.000 0.000 0.260 3 S C 1.508 176.105 174.600 -0.004 0.000 1.336 3 S CA 0.224 58.421 58.200 -0.004 0.000 0.993 3 S CB 1.381 64.579 63.200 -0.004 0.000 0.923 3 S HN 1.081 nan 8.310 nan 0.000 0.567 4 V N 2.145 122.057 119.914 -0.004 0.000 2.332 4 V HA -0.190 3.930 4.120 0.000 0.000 0.248 4 V C 2.861 178.951 176.094 -0.005 0.000 1.055 4 V CA 2.314 64.611 62.300 -0.004 0.000 1.038 4 V CB -1.156 30.665 31.823 -0.003 0.000 0.651 4 V HN 0.978 nan 8.190 nan 0.000 0.450 5 E N -0.348 119.849 120.200 -0.005 0.000 2.077 5 E HA -0.277 4.074 4.350 0.000 0.000 0.193 5 E C 1.783 178.378 176.600 -0.007 0.000 0.989 5 E CA 1.621 58.017 56.400 -0.006 0.000 0.800 5 E CB -0.695 29.002 29.700 -0.005 0.000 0.746 5 E HN 0.532 nan 8.360 nan 0.000 0.452 6 D N 1.235 121.631 120.400 -0.007 0.000 2.123 6 D HA -0.121 4.520 4.640 0.000 0.000 0.196 6 D C 2.126 178.419 176.300 -0.010 0.000 0.992 6 D CA 1.183 55.178 54.000 -0.008 0.000 0.833 6 D CB -0.194 40.602 40.800 -0.007 0.000 0.954 6 D HN 0.211 nan 8.370 nan 0.000 0.455 7 R N -0.185 120.310 120.500 -0.010 0.000 2.153 7 R HA 0.042 4.382 4.340 0.000 0.000 0.218 7 R C 2.343 178.634 176.300 -0.014 0.000 1.072 7 R CA 0.187 56.281 56.100 -0.011 0.000 0.990 7 R CB -0.012 30.283 30.300 -0.009 0.000 0.889 7 R HN 0.048 nan 8.270 nan 0.000 0.452 8 V N 0.310 120.216 119.914 -0.013 0.000 2.358 8 V HA -0.217 3.903 4.120 0.000 0.000 0.246 8 V C 2.007 178.090 176.094 -0.018 0.000 1.047 8 V CA 2.072 64.364 62.300 -0.014 0.000 1.035 8 V CB -0.371 31.446 31.823 -0.010 0.000 0.658 8 V HN 0.352 nan 8.190 nan 0.000 0.452 9 T N -0.621 113.923 114.554 -0.016 0.000 2.821 9 T HA -0.248 4.102 4.350 0.000 0.000 0.267 9 T C 1.918 176.604 174.700 -0.024 0.000 1.046 9 T CA 1.914 64.003 62.100 -0.018 0.000 1.139 9 T CB -0.140 68.720 68.868 -0.014 0.000 0.871 9 T HN 0.534 nan 8.240 nan 0.000 0.454 10 Q N 0.750 120.535 119.800 -0.025 0.000 2.046 10 Q HA 0.011 4.351 4.340 0.000 0.000 0.200 10 Q C 2.134 178.106 176.000 -0.047 0.000 0.975 10 Q CA 1.454 57.238 55.803 -0.032 0.000 0.836 10 Q CB -0.582 28.141 28.738 -0.025 0.000 0.896 10 Q HN 0.469 nan 8.270 nan 0.000 0.428 11 L N 0.329 121.526 121.223 -0.043 0.000 2.042 11 L HA -0.225 4.115 4.340 0.000 0.000 0.210 11 L C 2.404 179.234 176.870 -0.067 0.000 1.076 11 L CA 1.778 56.584 54.840 -0.057 0.000 0.749 11 L CB -0.394 41.643 42.059 -0.037 0.000 0.893 11 L HN 0.363 nan 8.230 nan 0.000 0.432 12 E N -0.402 119.771 120.200 -0.047 0.000 2.118 12 E HA -0.225 4.125 4.350 0.000 0.000 0.195 12 E C 2.349 178.918 176.600 -0.052 0.000 0.992 12 E CA 1.054 57.429 56.400 -0.042 0.000 0.804 12 E CB 0.018 29.701 29.700 -0.027 0.000 0.741 12 E HN 0.397 nan 8.360 nan 0.000 0.458 13 R N 0.070 120.537 120.500 -0.055 0.000 2.090 13 R HA -0.048 4.292 4.340 0.000 0.000 0.228 13 R C 2.195 178.439 176.300 -0.092 0.000 1.110 13 R CA 0.746 56.812 56.100 -0.056 0.000 0.973 13 R CB -0.034 30.240 30.300 -0.043 0.000 0.869 13 R HN 0.160 nan 8.270 nan 0.000 0.440 14 I N 0.178 120.663 120.570 -0.142 0.000 2.353 14 I HA -0.173 3.997 4.170 0.000 0.000 0.248 14 I C 2.406 178.284 176.117 -0.399 0.000 1.119 14 I CA 1.155 62.287 61.300 -0.280 0.000 1.417 14 I CB -1.100 36.717 38.000 -0.305 0.000 1.078 14 I HN 0.118 nan 8.210 nan 0.000 0.421 15 S N 2.239 117.797 115.700 -0.238 0.000 2.356 15 S HA -0.205 4.265 4.470 0.000 0.000 0.223 15 S C 1.713 176.283 174.600 -0.051 0.000 1.032 15 S CA 2.152 60.270 58.200 -0.136 0.000 1.005 15 S CB -0.411 62.753 63.200 -0.060 0.000 0.867 15 S HN 0.671 nan 8.310 nan 0.000 0.449 16 N N 1.926 120.599 118.700 -0.045 0.000 2.270 16 N HA 0.117 4.858 4.740 0.000 0.000 0.181 16 N C 1.666 177.182 175.510 0.011 0.000 1.016 16 N CA 1.347 54.393 53.050 -0.008 0.000 0.870 16 N CB -0.908 37.574 38.487 -0.009 0.000 0.979 16 N HN 0.390 nan 8.380 nan 0.000 0.431 17 A N 0.721 123.534 122.820 -0.011 0.000 1.908 17 A HA -0.202 4.118 4.320 0.000 0.000 0.218 17 A C 1.981 179.645 177.584 0.133 0.000 1.181 17 A CA 1.536 53.594 52.037 0.034 0.000 0.627 17 A CB -1.264 17.743 19.000 0.011 0.000 0.818 17 A HN 0.585 nan 8.150 nan 0.000 0.445 18 H N -0.704 118.366 119.070 0.000 0.000 2.352 18 H HA -0.096 4.460 4.556 0.000 0.000 0.299 18 H C 2.616 177.944 175.328 0.000 0.000 1.097 18 H CA 1.053 57.101 56.048 0.000 0.000 1.311 18 H CB 0.088 29.850 29.762 0.000 0.000 1.377 18 H HN 0.518 nan 8.280 nan 0.000 0.504 19 S N 0.727 116.508 115.700 0.135 0.000 2.370 19 S HA -0.213 4.258 4.470 0.000 0.000 0.226 19 S C 2.054 176.684 174.600 0.049 0.000 1.033 19 S CA 1.313 59.554 58.200 0.069 0.000 1.011 19 S CB -0.221 63.005 63.200 0.044 0.000 0.852 19 S HN 0.484 nan 8.310 nan 0.000 0.457 20 Q N 0.039 119.869 119.800 0.049 0.000 2.079 20 Q HA -0.052 4.288 4.340 0.000 0.000 0.200 20 Q C 2.239 178.258 176.000 0.031 0.000 0.974 20 Q CA 0.959 56.782 55.803 0.034 0.000 0.840 20 Q CB -0.310 28.446 28.738 0.030 0.000 0.898 20 Q HN 0.335 nan 8.270 nan 0.000 0.430 21 L N 0.779 122.028 121.223 0.043 0.000 2.056 21 L HA -0.134 4.206 4.340 0.000 0.000 0.207 21 L C 1.933 178.807 176.870 0.005 0.000 1.078 21 L CA 1.519 56.373 54.840 0.024 0.000 0.749 21 L CB -0.584 41.491 42.059 0.027 0.000 0.901 21 L HN 0.207 nan 8.230 nan 0.000 0.433 22 L N -1.169 120.058 121.223 0.006 0.000 2.012 22 L HA -0.270 4.071 4.340 0.000 0.000 0.210 22 L C 2.345 179.216 176.870 0.002 0.000 1.073 22 L CA 1.919 56.758 54.840 -0.003 0.000 0.748 22 L CB -1.072 40.988 42.059 0.003 0.000 0.891 22 L HN 0.279 nan 8.230 nan 0.000 0.431 23 T N -0.948 113.611 114.554 0.009 0.000 2.684 23 T HA -0.256 4.094 4.350 0.000 0.000 0.267 23 T C 1.892 176.594 174.700 0.004 0.000 1.036 23 T CA 1.485 63.589 62.100 0.007 0.000 1.148 23 T CB -0.191 68.683 68.868 0.010 0.000 0.863 23 T HN 0.402 nan 8.240 nan 0.000 0.436 24 Q N 0.343 120.146 119.800 0.005 0.000 2.046 24 Q HA 0.019 4.359 4.340 0.000 0.000 0.200 24 Q C 2.513 178.512 176.000 -0.000 0.000 0.975 24 Q CA 1.125 56.930 55.803 0.003 0.000 0.836 24 Q CB -0.410 28.331 28.738 0.005 0.000 0.896 24 Q HN 0.466 nan 8.270 nan 0.000 0.428 25 L N 0.505 121.726 121.223 -0.004 0.000 2.042 25 L HA -0.263 4.077 4.340 0.000 0.000 0.210 25 L C 2.454 179.321 176.870 -0.006 0.000 1.076 25 L CA 1.348 56.184 54.840 -0.007 0.000 0.749 25 L CB -0.535 41.515 42.059 -0.015 0.000 0.893 25 L HN 0.304 nan 8.230 nan 0.000 0.432 26 Q N -0.293 119.504 119.800 -0.005 0.000 2.096 26 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 26 Q C 2.323 178.322 176.000 -0.002 0.000 0.982 26 Q CA 1.713 57.514 55.803 -0.003 0.000 0.850 26 Q CB -0.101 28.636 28.738 -0.002 0.000 0.901 26 Q HN 0.547 nan 8.270 nan 0.000 0.422 27 Q N 0.065 119.865 119.800 -0.001 0.000 2.046 27 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 27 Q C 2.124 178.123 176.000 -0.000 0.000 0.975 27 Q CA 1.289 57.092 55.803 0.000 0.000 0.836 27 Q CB 0.005 28.744 28.738 0.001 0.000 0.896 27 Q HN 0.426 nan 8.270 nan 0.000 0.428 28 Q N 0.462 120.262 119.800 -0.001 0.000 2.135 28 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 28 Q C 2.199 178.197 176.000 -0.002 0.000 0.981 28 Q CA 1.087 56.890 55.803 -0.001 0.000 0.856 28 Q CB -0.204 28.533 28.738 -0.002 0.000 0.902 28 Q HN 0.376 nan 8.270 nan 0.000 0.425 29 L N 0.167 121.388 121.223 -0.003 0.000 2.012 29 L HA -0.214 4.126 4.340 0.000 0.000 0.210 29 L C 2.209 179.078 176.870 -0.002 0.000 1.073 29 L CA 1.407 56.246 54.840 -0.003 0.000 0.748 29 L CB -0.205 41.851 42.059 -0.004 0.000 0.891 29 L HN 0.068 nan 8.230 nan 0.000 0.431 30 S N -0.218 115.481 115.700 -0.001 0.000 2.399 30 S HA -0.174 4.297 4.470 0.000 0.000 0.231 30 S C 1.454 176.054 174.600 0.000 0.000 1.022 30 S CA 1.229 59.429 58.200 -0.000 0.000 0.983 30 S CB -0.438 62.762 63.200 0.000 0.000 0.803 30 S HN 0.551 nan 8.310 nan 0.000 0.480 31 D N 1.784 122.184 120.400 0.000 0.000 2.097 31 D HA -0.065 4.575 4.640 0.000 0.000 0.195 31 D C 1.776 178.076 176.300 0.001 0.000 0.989 31 D CA 0.939 54.939 54.000 0.001 0.000 0.827 31 D CB -0.587 40.213 40.800 0.001 0.000 0.966 31 D HN 0.232 nan 8.370 nan 0.000 0.456 32 N N 0.563 119.263 118.700 0.000 0.000 2.120 32 N HA -0.165 4.575 4.740 0.000 0.000 0.188 32 N C 1.747 177.257 175.510 0.001 0.000 1.024 32 N CA 0.781 53.831 53.050 0.000 0.000 0.852 32 N CB -0.426 38.060 38.487 -0.001 0.000 1.003 32 N HN 0.178 nan 8.380 nan 0.000 0.424 33 Q N 0.719 120.519 119.800 0.000 0.000 2.061 33 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 33 Q C 2.072 178.073 176.000 0.002 0.000 0.984 33 Q CA 1.919 57.723 55.803 0.001 0.000 0.846 33 Q CB -0.736 28.003 28.738 0.001 0.000 0.902 33 Q HN 0.302 nan 8.270 nan 0.000 0.421 34 S N -0.534 115.168 115.700 0.002 0.000 2.382 34 S HA -0.166 4.304 4.470 0.000 0.000 0.228 34 S C 1.345 175.947 174.600 0.003 0.000 1.027 34 S CA 1.547 59.749 58.200 0.003 0.000 0.991 34 S CB -0.460 62.741 63.200 0.002 0.000 0.823 34 S HN 0.492 nan 8.310 nan 0.000 0.469 35 D N 1.148 121.550 120.400 0.003 0.000 2.149 35 D HA -0.001 4.639 4.640 0.000 0.000 0.201 35 D C 1.995 178.297 176.300 0.004 0.000 0.972 35 D CA 0.764 54.765 54.000 0.003 0.000 0.835 35 D CB -0.266 40.535 40.800 0.002 0.000 0.966 35 D HN 0.370 nan 8.370 nan 0.000 0.476 36 I N 1.520 122.091 120.570 0.003 0.000 2.226 36 I HA -0.201 3.969 4.170 0.000 0.000 0.245 36 I C 1.674 177.794 176.117 0.005 0.000 1.100 36 I CA 1.202 62.504 61.300 0.004 0.000 1.374 36 I CB -0.811 37.190 38.000 0.003 0.000 1.057 36 I HN -0.056 nan 8.210 nan 0.000 0.413 37 D N 0.857 121.260 120.400 0.005 0.000 2.097 37 D HA -0.121 4.519 4.640 0.000 0.000 0.195 37 D C 2.395 178.700 176.300 0.008 0.000 0.989 37 D CA 1.400 55.404 54.000 0.007 0.000 0.827 37 D CB -0.096 40.708 40.800 0.006 0.000 0.966 37 D HN 0.196 nan 8.370 nan 0.000 0.456 38 S N 0.312 116.017 115.700 0.007 0.000 2.368 38 S HA -0.066 4.404 4.470 0.000 0.000 0.225 38 S C 2.230 176.836 174.600 0.010 0.000 1.030 38 S CA 0.552 58.757 58.200 0.008 0.000 0.999 38 S CB -0.232 62.972 63.200 0.007 0.000 0.844 38 S HN 0.239 nan 8.310 nan 0.000 0.459 39 L N 0.953 122.182 121.223 0.009 0.000 2.056 39 L HA -0.050 4.290 4.340 0.000 0.000 0.207 39 L C 2.749 179.626 176.870 0.012 0.000 1.078 39 L CA 1.175 56.021 54.840 0.009 0.000 0.749 39 L CB -0.448 41.615 42.059 0.007 0.000 0.901 39 L HN 0.252 nan 8.230 nan 0.000 0.433 40 R N 0.405 120.912 120.500 0.011 0.000 2.091 40 R HA -0.163 4.177 4.340 0.000 0.000 0.238 40 R C 2.248 178.560 176.300 0.021 0.000 1.136 40 R CA 1.684 57.792 56.100 0.013 0.000 0.959 40 R CB -0.519 29.788 30.300 0.011 0.000 0.856 40 R HN 0.374 nan 8.270 nan 0.000 0.437 41 G N -0.030 108.783 108.800 0.021 0.000 2.418 41 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 41 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 41 G C 1.225 176.146 174.900 0.035 0.000 1.158 41 G CA 0.589 45.706 45.100 0.029 0.000 0.771 41 G HN 0.412 nan 8.290 nan 0.000 0.545 42 Q N -0.435 119.381 119.800 0.027 0.000 2.020 42 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 42 Q C 2.518 178.539 176.000 0.036 0.000 0.982 42 Q CA 1.328 57.148 55.803 0.028 0.000 0.838 42 Q CB -0.222 28.528 28.738 0.019 0.000 0.899 42 Q HN 0.560 nan 8.270 nan 0.000 0.423 43 I N 0.525 121.111 120.570 0.027 0.000 2.286 43 I HA -0.322 3.848 4.170 0.000 0.000 0.248 43 I C 2.083 178.219 176.117 0.033 0.000 1.115 43 I CA 1.433 62.747 61.300 0.023 0.000 1.392 43 I CB 0.089 38.096 38.000 0.011 0.000 1.065 43 I HN 0.224 nan 8.210 nan 0.000 0.418 44 Q N 0.079 119.907 119.800 0.047 0.000 2.123 44 Q HA -0.173 4.167 4.340 0.000 0.000 0.199 44 Q C 2.065 178.166 176.000 0.169 0.000 0.966 44 Q CA 1.244 57.090 55.803 0.071 0.000 0.845 44 Q CB -0.039 28.746 28.738 0.079 0.000 0.907 44 Q HN 0.471 nan 8.270 nan 0.000 0.439 45 E N 0.733 121.028 120.200 0.158 0.000 2.106 45 E HA -0.138 4.212 4.350 0.000 0.000 0.192 45 E C 1.428 178.153 176.600 0.208 0.000 0.984 45 E CA 0.973 57.492 56.400 0.198 0.000 0.806 45 E CB -0.292 29.457 29.700 0.082 0.000 0.750 45 E HN 0.458 nan 8.360 nan 0.000 0.458 46 N N 0.667 119.437 118.700 0.117 0.000 2.216 46 N HA -0.177 4.563 4.740 0.000 0.000 0.183 46 N C 1.899 177.451 175.510 0.071 0.000 1.017 46 N CA 0.623 53.722 53.050 0.081 0.000 0.861 46 N CB -0.069 38.444 38.487 0.044 0.000 0.986 46 N HN 0.024 nan 8.380 nan 0.000 0.428 47 Q N 0.809 120.632 119.800 0.039 0.000 2.133 47 Q HA -0.220 4.120 4.340 0.000 0.000 0.208 47 Q C 1.284 177.240 176.000 -0.072 0.000 0.991 47 Q CA 1.730 57.508 55.803 -0.042 0.000 0.867 47 Q CB -0.329 28.337 28.738 -0.120 0.000 0.911 47 Q HN 0.468 nan 8.270 nan 0.000 0.417 48 Y N 0.184 120.483 120.300 -0.000 0.000 2.081 48 Y HA -0.305 4.245 4.550 0.000 0.000 0.280 48 Y C 2.569 178.468 175.900 -0.000 0.000 1.163 48 Y CA 2.045 60.145 58.100 -0.000 0.000 1.135 48 Y CB -0.509 37.951 38.460 -0.000 0.000 0.970 48 Y HN 0.302 nan 8.280 nan 0.000 0.498 49 Q N -0.123 119.775 119.800 0.165 0.000 2.124 49 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 49 Q C 2.196 178.224 176.000 0.047 0.000 0.977 49 Q CA 1.540 57.396 55.803 0.089 0.000 0.850 49 Q CB -0.306 28.472 28.738 0.066 0.000 0.901 49 Q HN 0.486 nan 8.270 nan 0.000 0.429 50 L N 1.199 122.440 121.223 0.030 0.000 2.017 50 L HA -0.177 4.163 4.340 0.000 0.000 0.208 50 L C 1.697 178.566 176.870 -0.002 0.000 1.073 50 L CA 1.854 56.699 54.840 0.008 0.000 0.745 50 L CB -0.691 41.366 42.059 -0.003 0.000 0.894 50 L HN 0.211 nan 8.230 nan 0.000 0.432 51 N N -0.390 118.299 118.700 -0.018 0.000 2.166 51 N HA -0.195 4.545 4.740 0.000 0.000 0.186 51 N C 1.826 177.335 175.510 -0.003 0.000 1.019 51 N CA 1.405 54.439 53.050 -0.026 0.000 0.856 51 N CB -0.226 38.223 38.487 -0.064 0.000 0.993 51 N HN 0.575 nan 8.380 nan 0.000 0.426 52 Q N 0.091 119.901 119.800 0.018 0.000 2.050 52 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 52 Q C 2.060 178.070 176.000 0.017 0.000 0.980 52 Q CA 1.064 56.883 55.803 0.026 0.000 0.840 52 Q CB -0.022 28.743 28.738 0.045 0.000 0.898 52 Q HN 0.142 nan 8.270 nan 0.000 0.424 53 V N 0.230 120.154 119.914 0.016 0.000 2.343 53 V HA -0.231 3.889 4.120 0.000 0.000 0.247 53 V C 2.267 178.364 176.094 0.006 0.000 1.051 53 V CA 1.297 63.603 62.300 0.011 0.000 1.036 53 V CB -0.451 31.379 31.823 0.011 0.000 0.654 53 V HN 0.193 nan 8.190 nan 0.000 0.451 54 V N -0.004 119.911 119.914 0.002 0.000 2.250 54 V HA -0.284 3.836 4.120 0.000 0.000 0.250 54 V C 2.616 178.709 176.094 -0.000 0.000 1.060 54 V CA 2.224 64.523 62.300 -0.001 0.000 1.030 54 V CB -0.592 31.227 31.823 -0.007 0.000 0.643 54 V HN 0.577 nan 8.190 nan 0.000 0.445 55 E N -0.409 119.791 120.200 0.001 0.000 2.107 55 E HA -0.163 4.188 4.350 0.000 0.000 0.191 55 E C 2.325 178.927 176.600 0.004 0.000 0.982 55 E CA 0.785 57.186 56.400 0.002 0.000 0.809 55 E CB -0.293 29.409 29.700 0.002 0.000 0.756 55 E HN 0.412 nan 8.360 nan 0.000 0.459 56 R N 1.222 121.725 120.500 0.006 0.000 2.115 56 R HA -0.058 4.283 4.340 0.000 0.000 0.230 56 R C 2.217 178.520 176.300 0.005 0.000 1.111 56 R CA 1.135 57.239 56.100 0.006 0.000 0.976 56 R CB -0.037 30.268 30.300 0.009 0.000 0.870 56 R HN 0.180 nan 8.270 nan 0.000 0.445 57 Q N -0.179 119.624 119.800 0.004 0.000 2.084 57 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 57 Q C 1.811 177.812 176.000 0.002 0.000 0.978 57 Q CA 1.721 57.526 55.803 0.003 0.000 0.844 57 Q CB -0.013 28.726 28.738 0.002 0.000 0.898 57 Q HN 0.289 nan 8.270 nan 0.000 0.426 58 K N 0.590 120.991 120.400 0.001 0.000 2.063 58 K HA -0.202 4.118 4.320 0.000 0.000 0.208 58 K C 2.144 178.745 176.600 0.001 0.000 1.048 58 K CA 1.421 57.708 56.287 0.001 0.000 0.928 58 K CB -0.049 32.452 32.500 0.000 0.000 0.713 58 K HN 0.246 nan 8.250 nan 0.000 0.442 59 Q N 0.466 120.267 119.800 0.002 0.000 2.079 59 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 59 Q C 2.225 178.226 176.000 0.002 0.000 0.974 59 Q CA 1.170 56.974 55.803 0.002 0.000 0.840 59 Q CB -0.131 28.609 28.738 0.003 0.000 0.898 59 Q HN 0.336 nan 8.270 nan 0.000 0.430 60 I N 0.721 121.293 120.570 0.003 0.000 2.208 60 I HA -0.325 3.845 4.170 0.000 0.000 0.245 60 I C 2.196 178.314 176.117 0.002 0.000 1.097 60 I CA 1.178 62.479 61.300 0.002 0.000 1.363 60 I CB -0.213 37.788 38.000 0.003 0.000 1.051 60 I HN 0.196 nan 8.210 nan 0.000 0.413 61 L N -0.087 121.136 121.223 0.001 0.000 2.017 61 L HA -0.229 4.111 4.340 0.000 0.000 0.208 61 L C 2.498 179.368 176.870 0.001 0.000 1.073 61 L CA 1.396 56.236 54.840 0.001 0.000 0.745 61 L CB -0.468 41.591 42.059 0.001 0.000 0.894 61 L HN 0.235 nan 8.230 nan 0.000 0.432 62 L N -0.794 120.430 121.223 0.001 0.000 2.083 62 L HA -0.249 4.091 4.340 0.000 0.000 0.209 62 L C 2.660 179.530 176.870 0.001 0.000 1.083 62 L CA 1.202 56.042 54.840 0.001 0.000 0.752 62 L CB -0.488 41.571 42.059 0.001 0.000 0.899 62 L HN 0.362 nan 8.230 nan 0.000 0.433 63 Q N 0.998 120.799 119.800 0.001 0.000 1.967 63 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 63 Q C 2.284 178.285 176.000 0.001 0.000 0.985 63 Q CA 2.305 58.109 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