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_B DATA FIRST_RESID 2 DATA SEQUENCE GSVEDRVTQL ERISNAHSQL LTQLQQQLSD NQSDIDSLRG QIQENQYQLN DATA SEQUENCE QVVERQKQIL LQIDSLS 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 -0.400 115.298 115.700 -0.004 0.000 2.669 3 S HA 0.577 5.047 4.470 0.000 0.000 0.270 3 S C 1.759 176.357 174.600 -0.005 0.000 1.225 3 S CA 0.049 58.247 58.200 -0.004 0.000 0.991 3 S CB 1.752 64.950 63.200 -0.004 0.000 0.987 3 S HN 1.482 nan 8.310 nan 0.000 0.552 4 V N -0.598 119.313 119.914 -0.004 0.000 2.453 4 V HA -0.010 4.110 4.120 0.000 0.000 0.247 4 V C 2.344 178.434 176.094 -0.006 0.000 1.048 4 V CA 2.201 64.498 62.300 -0.005 0.000 1.049 4 V CB -1.389 30.431 31.823 -0.004 0.000 0.672 4 V HN 0.991 nan 8.190 nan 0.000 0.457 5 E N 1.621 121.818 120.200 -0.005 0.000 2.065 5 E HA -0.298 4.052 4.350 0.000 0.000 0.201 5 E C 1.787 178.383 176.600 -0.008 0.000 1.016 5 E CA 2.636 59.032 56.400 -0.006 0.000 0.818 5 E CB -0.703 28.994 29.700 -0.005 0.000 0.749 5 E HN 0.715 nan 8.360 nan 0.000 0.453 6 D N -0.645 119.750 120.400 -0.007 0.000 2.123 6 D HA -0.055 4.585 4.640 0.000 0.000 0.200 6 D C 2.139 178.433 176.300 -0.011 0.000 0.976 6 D CA 0.897 54.892 54.000 -0.008 0.000 0.831 6 D CB -0.273 40.523 40.800 -0.007 0.000 0.974 6 D HN 0.170 nan 8.370 nan 0.000 0.469 7 R N 0.184 120.678 120.500 -0.010 0.000 2.127 7 R HA -0.076 4.264 4.340 0.000 0.000 0.238 7 R C 2.254 178.545 176.300 -0.015 0.000 1.134 7 R CA 0.582 56.675 56.100 -0.012 0.000 0.975 7 R CB -0.176 30.119 30.300 -0.009 0.000 0.865 7 R HN 0.084 nan 8.270 nan 0.000 0.447 8 V N -0.272 119.634 119.914 -0.013 0.000 2.346 8 V HA -0.188 3.932 4.120 0.000 0.000 0.244 8 V C 2.067 178.150 176.094 -0.018 0.000 1.037 8 V CA 1.963 64.254 62.300 -0.015 0.000 1.029 8 V CB -0.331 31.486 31.823 -0.011 0.000 0.663 8 V HN 0.357 nan 8.190 nan 0.000 0.454 9 T N 0.110 114.654 114.554 -0.016 0.000 2.699 9 T HA -0.311 4.039 4.350 0.000 0.000 0.268 9 T C 1.920 176.606 174.700 -0.024 0.000 1.036 9 T CA 2.319 64.408 62.100 -0.018 0.000 1.147 9 T CB -0.192 68.667 68.868 -0.014 0.000 0.862 9 T HN 0.658 nan 8.240 nan 0.000 0.446 10 Q N 0.698 120.483 119.800 -0.025 0.000 2.083 10 Q HA 0.053 4.393 4.340 0.000 0.000 0.198 10 Q C 2.154 178.126 176.000 -0.047 0.000 0.969 10 Q CA 1.381 57.166 55.803 -0.031 0.000 0.838 10 Q CB -0.709 28.014 28.738 -0.024 0.000 0.900 10 Q HN 0.470 nan 8.270 nan 0.000 0.436 11 L N 0.589 121.785 121.223 -0.044 0.000 2.043 11 L HA -0.232 4.108 4.340 0.000 0.000 0.212 11 L C 2.419 179.248 176.870 -0.068 0.000 1.075 11 L CA 1.961 56.766 54.840 -0.058 0.000 0.752 11 L CB -0.465 41.571 42.059 -0.039 0.000 0.891 11 L HN 0.383 nan 8.230 nan 0.000 0.432 12 E N -0.518 119.653 120.200 -0.048 0.000 2.077 12 E HA -0.256 4.094 4.350 0.000 0.000 0.193 12 E C 2.281 178.848 176.600 -0.054 0.000 0.989 12 E CA 0.997 57.371 56.400 -0.043 0.000 0.800 12 E CB -0.146 29.537 29.700 -0.028 0.000 0.746 12 E HN 0.356 nan 8.360 nan 0.000 0.452 13 R N 1.081 121.548 120.500 -0.055 0.000 2.075 13 R HA -0.112 4.229 4.340 0.000 0.000 0.232 13 R C 2.207 178.453 176.300 -0.089 0.000 1.126 13 R CA 1.110 57.177 56.100 -0.054 0.000 0.963 13 R CB -0.160 30.116 30.300 -0.041 0.000 0.858 13 R HN 0.157 nan 8.270 nan 0.000 0.435 14 I N 0.448 120.937 120.570 -0.134 0.000 2.252 14 I HA -0.237 3.933 4.170 0.000 0.000 0.245 14 I C 2.621 178.513 176.117 -0.375 0.000 1.102 14 I CA 1.323 62.467 61.300 -0.261 0.000 1.385 14 I CB -0.424 37.403 38.000 -0.287 0.000 1.064 14 I HN 0.261 nan 8.210 nan 0.000 0.414 15 S N 1.352 116.909 115.700 -0.237 0.000 2.370 15 S HA -0.200 4.271 4.470 0.000 0.000 0.226 15 S C 1.908 176.474 174.600 -0.057 0.000 1.033 15 S CA 1.833 59.944 58.200 -0.148 0.000 1.011 15 S CB -0.329 62.830 63.200 -0.068 0.000 0.852 15 S HN 0.396 nan 8.310 nan 0.000 0.457 16 N N 1.935 120.606 118.700 -0.048 0.000 2.120 16 N HA -0.004 4.736 4.740 0.000 0.000 0.188 16 N C 1.949 177.463 175.510 0.006 0.000 1.024 16 N CA 1.414 54.456 53.050 -0.013 0.000 0.852 16 N CB -1.037 37.441 38.487 -0.015 0.000 1.003 16 N HN 0.545 nan 8.380 nan 0.000 0.424 17 A N 1.049 123.861 122.820 -0.013 0.000 1.883 17 A HA -0.186 4.134 4.320 0.000 0.000 0.217 17 A C 1.871 179.536 177.584 0.133 0.000 1.186 17 A CA 1.506 53.562 52.037 0.033 0.000 0.624 17 A CB -1.125 17.880 19.000 0.008 0.000 0.822 17 A HN 0.492 nan 8.150 nan 0.000 0.444 18 H N -0.443 118.627 119.070 -0.000 0.000 2.353 18 H HA -0.110 4.446 4.556 0.000 0.000 0.298 18 H C 2.599 177.927 175.328 -0.000 0.000 1.103 18 H CA 1.082 57.130 56.048 -0.000 0.000 1.293 18 H CB 0.039 29.801 29.762 -0.000 0.000 1.372 18 H HN 0.519 nan 8.280 nan 0.000 0.501 19 S N 0.516 116.294 115.700 0.129 0.000 2.368 19 S HA -0.237 4.233 4.470 0.000 0.000 0.225 19 S C 2.100 176.729 174.600 0.047 0.000 1.030 19 S CA 1.305 59.545 58.200 0.067 0.000 0.999 19 S CB -0.251 62.974 63.200 0.042 0.000 0.844 19 S HN 0.455 nan 8.310 nan 0.000 0.459 20 Q N 0.702 120.530 119.800 0.047 0.000 2.084 20 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 20 Q C 2.078 178.095 176.000 0.030 0.000 0.978 20 Q CA 1.160 56.982 55.803 0.032 0.000 0.844 20 Q CB -0.201 28.555 28.738 0.029 0.000 0.898 20 Q HN 0.489 nan 8.270 nan 0.000 0.426 21 L N 0.130 121.377 121.223 0.041 0.000 2.056 21 L HA -0.192 4.148 4.340 0.000 0.000 0.207 21 L C 2.422 179.295 176.870 0.006 0.000 1.078 21 L CA 0.757 55.611 54.840 0.023 0.000 0.749 21 L CB -0.378 41.695 42.059 0.024 0.000 0.901 21 L HN 0.310 nan 8.230 nan 0.000 0.433 22 L N -0.701 120.527 121.223 0.008 0.000 2.042 22 L HA -0.250 4.090 4.340 0.000 0.000 0.210 22 L C 2.614 179.486 176.870 0.003 0.000 1.076 22 L CA 1.694 56.533 54.840 -0.001 0.000 0.749 22 L CB -0.840 41.224 42.059 0.007 0.000 0.893 22 L HN 0.273 nan 8.230 nan 0.000 0.432 23 T N -1.291 113.268 114.554 0.009 0.000 2.821 23 T HA -0.218 4.132 4.350 0.000 0.000 0.267 23 T C 1.903 176.606 174.700 0.004 0.000 1.046 23 T CA 1.217 63.321 62.100 0.007 0.000 1.139 23 T CB -0.115 68.759 68.868 0.010 0.000 0.871 23 T HN 0.370 nan 8.240 nan 0.000 0.454 24 Q N 0.011 119.814 119.800 0.005 0.000 2.119 24 Q HA 0.020 4.360 4.340 0.000 0.000 0.201 24 Q C 2.259 178.259 176.000 -0.001 0.000 0.972 24 Q CA 0.855 56.660 55.803 0.003 0.000 0.847 24 Q CB -0.250 28.491 28.738 0.004 0.000 0.903 24 Q HN 0.286 nan 8.270 nan 0.000 0.433 25 L N 0.959 122.180 121.223 -0.004 0.000 2.083 25 L HA -0.212 4.128 4.340 0.000 0.000 0.209 25 L C 2.011 178.877 176.870 -0.006 0.000 1.083 25 L CA 1.779 56.614 54.840 -0.008 0.000 0.752 25 L CB -0.315 41.736 42.059 -0.014 0.000 0.899 25 L HN 0.183 nan 8.230 nan 0.000 0.433 26 Q N -1.274 118.524 119.800 -0.005 0.000 2.096 26 Q HA -0.296 4.044 4.340 0.000 0.000 0.204 26 Q C 2.239 178.238 176.000 -0.002 0.000 0.982 26 Q CA 1.877 57.678 55.803 -0.003 0.000 0.850 26 Q CB -0.231 28.506 28.738 -0.002 0.000 0.901 26 Q HN 0.471 nan 8.270 nan 0.000 0.422 27 Q N 0.820 120.619 119.800 -0.001 0.000 2.167 27 Q HA -0.153 4.188 4.340 0.000 0.000 0.202 27 Q C 1.688 177.687 176.000 -0.002 0.000 0.970 27 Q CA 1.610 57.412 55.803 -0.001 0.000 0.855 27 Q CB 0.131 28.869 28.738 -0.000 0.000 0.911 27 Q HN 0.398 nan 8.270 nan 0.000 0.438 28 Q N -0.699 119.099 119.800 -0.002 0.000 2.123 28 Q HA -0.083 4.257 4.340 0.000 0.000 0.199 28 Q C 1.886 177.884 176.000 -0.004 0.000 0.966 28 Q CA 1.036 56.837 55.803 -0.003 0.000 0.845 28 Q CB -0.123 28.613 28.738 -0.003 0.000 0.907 28 Q HN 0.322 nan 8.270 nan 0.000 0.439 29 L N 0.899 122.120 121.223 -0.004 0.000 2.046 29 L HA -0.183 4.157 4.340 0.000 0.000 0.208 29 L C 2.342 179.210 176.870 -0.003 0.000 1.077 29 L CA 2.278 57.115 54.840 -0.004 0.000 0.747 29 L CB -0.745 41.311 42.059 -0.005 0.000 0.896 29 L HN 0.227 nan 8.230 nan 0.000 0.432 30 S N -1.659 114.039 115.700 -0.003 0.000 2.423 30 S HA -0.159 4.311 4.470 0.000 0.000 0.231 30 S C 1.658 176.257 174.600 -0.002 0.000 1.014 30 S CA 1.066 59.264 58.200 -0.002 0.000 0.965 30 S CB -0.693 62.506 63.200 -0.002 0.000 0.785 30 S HN 0.541 nan 8.310 nan 0.000 0.495 31 D N 1.749 122.147 120.400 -0.002 0.000 2.144 31 D HA -0.033 4.607 4.640 0.000 0.000 0.200 31 D C 1.861 178.160 176.300 -0.002 0.000 0.978 31 D CA 0.990 54.989 54.000 -0.002 0.000 0.833 31 D CB -0.710 40.089 40.800 -0.002 0.000 0.961 31 D HN 0.464 nan 8.370 nan 0.000 0.470 32 N N 0.775 119.474 118.700 -0.003 0.000 2.120 32 N HA -0.142 4.598 4.740 0.000 0.000 0.188 32 N C 1.729 177.238 175.510 -0.002 0.000 1.024 32 N CA 1.020 54.069 53.050 -0.002 0.000 0.852 32 N CB 0.049 38.534 38.487 -0.003 0.000 1.003 32 N HN 0.184 nan 8.380 nan 0.000 0.424 33 Q N -0.720 119.079 119.800 -0.003 0.000 2.084 33 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 33 Q C 2.036 178.035 176.000 -0.002 0.000 0.978 33 Q CA 1.423 57.224 55.803 -0.002 0.000 0.844 33 Q CB -0.233 28.503 28.738 -0.002 0.000 0.898 33 Q HN 0.329 nan 8.270 nan 0.000 0.426 34 S N 0.546 116.244 115.700 -0.002 0.000 2.368 34 S HA -0.188 4.282 4.470 0.000 0.000 0.225 34 S C 1.382 175.981 174.600 -0.003 0.000 1.030 34 S CA 1.547 59.746 58.200 -0.003 0.000 0.999 34 S CB -0.171 63.028 63.200 -0.003 0.000 0.844 34 S HN 0.293 nan 8.310 nan 0.000 0.459 35 D N 0.987 121.386 120.400 -0.002 0.000 2.117 35 D HA 0.003 4.643 4.640 0.000 0.000 0.198 35 D C 1.903 178.202 176.300 -0.002 0.000 0.982 35 D CA 1.009 55.008 54.000 -0.002 0.000 0.828 35 D CB -0.399 40.400 40.800 -0.002 0.000 0.967 35 D HN 0.449 nan 8.370 nan 0.000 0.464 36 I N 1.176 121.745 120.570 -0.001 0.000 2.163 36 I HA -0.263 3.908 4.170 0.000 0.000 0.243 36 I C 1.792 177.908 176.117 -0.001 0.000 1.085 36 I CA 1.147 62.447 61.300 -0.001 0.000 1.347 36 I CB -0.106 37.893 38.000 -0.001 0.000 1.044 36 I HN -0.103 nan 8.210 nan 0.000 0.408 37 D N -0.090 120.309 120.400 -0.002 0.000 2.144 37 D HA -0.176 4.464 4.640 0.000 0.000 0.199 37 D C 2.296 178.594 176.300 -0.003 0.000 0.984 37 D CA 1.414 55.412 54.000 -0.002 0.000 0.834 37 D CB -0.232 40.566 40.800 -0.003 0.000 0.955 37 D HN 0.191 nan 8.370 nan 0.000 0.465 38 S N -0.325 115.373 115.700 -0.003 0.000 2.368 38 S HA -0.103 4.368 4.470 0.000 0.000 0.224 38 S C 1.913 176.511 174.600 -0.002 0.000 1.029 38 S CA 0.415 58.613 58.200 -0.004 0.000 0.988 38 S CB -0.217 62.980 63.200 -0.004 0.000 0.838 38 S HN 0.057 nan 8.310 nan 0.000 0.462 39 L N 1.949 123.172 121.223 -0.001 0.000 2.046 39 L HA 0.057 4.397 4.340 0.000 0.000 0.208 39 L C 2.599 179.471 176.870 0.002 0.000 1.077 39 L CA 1.840 56.680 54.840 0.001 0.000 0.747 39 L CB -0.708 41.351 42.059 0.001 0.000 0.896 39 L HN 0.308 nan 8.230 nan 0.000 0.432 40 R N -0.785 119.716 120.500 0.002 0.000 2.096 40 R HA -0.193 4.147 4.340 0.000 0.000 0.240 40 R C 2.192 178.494 176.300 0.003 0.000 1.139 40 R CA 1.685 57.787 56.100 0.003 0.000 0.952 40 R CB -0.838 29.463 30.300 0.002 0.000 0.854 40 R HN 0.478 nan 8.270 nan 0.000 0.436 41 G N 0.093 108.892 108.800 -0.002 0.000 2.476 41 G HA2 -0.322 3.638 3.960 0.000 0.000 0.218 41 G HA3 -0.322 3.638 3.960 0.000 0.000 0.218 41 G C 1.228 176.126 174.900 -0.003 0.000 1.164 41 G CA 0.973 46.069 45.100 -0.006 0.000 0.768 41 G HN 0.473 nan 8.290 nan 0.000 0.560 42 Q N -0.195 119.605 119.800 -0.000 0.000 2.079 42 Q HA 0.042 4.382 4.340 0.000 0.000 0.200 42 Q C 2.599 178.606 176.000 0.013 0.000 0.974 42 Q CA 0.923 56.728 55.803 0.004 0.000 0.840 42 Q CB -0.194 28.546 28.738 0.004 0.000 0.898 42 Q HN 0.534 nan 8.270 nan 0.000 0.430 43 I N 0.850 121.427 120.570 0.013 0.000 2.286 43 I HA -0.307 3.863 4.170 0.000 0.000 0.248 43 I C 2.361 178.495 176.117 0.028 0.000 1.115 43 I CA 1.283 62.594 61.300 0.019 0.000 1.392 43 I CB -0.205 37.803 38.000 0.014 0.000 1.065 43 I HN 0.250 nan 8.210 nan 0.000 0.418 44 Q N 0.154 119.969 119.800 0.024 0.000 2.084 44 Q HA -0.265 4.075 4.340 0.000 0.000 0.202 44 Q C 2.166 178.200 176.000 0.057 0.000 0.978 44 Q CA 1.584 57.408 55.803 0.035 0.000 0.844 44 Q CB -0.115 28.634 28.738 0.018 0.000 0.898 44 Q HN 0.298 nan 8.270 nan 0.000 0.426 45 E N 1.073 121.292 120.200 0.032 0.000 2.058 45 E HA -0.196 4.154 4.350 0.000 0.000 0.194 45 E C 1.513 178.176 176.600 0.104 0.000 0.997 45 E CA 1.449 57.876 56.400 0.045 0.000 0.801 45 E CB -0.184 29.518 29.700 0.003 0.000 0.746 45 E HN 0.290 nan 8.360 nan 0.000 0.450 46 N N 0.318 119.058 118.700 0.068 0.000 2.104 46 N HA -0.199 4.541 4.740 0.000 0.000 0.190 46 N C 1.756 177.310 175.510 0.073 0.000 1.024 46 N CA 1.446 54.535 53.050 0.063 0.000 0.853 46 N CB -0.532 37.978 38.487 0.037 0.000 1.008 46 N HN 0.222 nan 8.380 nan 0.000 0.424 47 Q N -0.063 119.783 119.800 0.076 0.000 2.119 47 Q HA -0.111 4.229 4.340 0.000 0.000 0.201 47 Q C 1.907 177.961 176.000 0.090 0.000 0.972 47 Q CA 1.139 56.982 55.803 0.066 0.000 0.847 47 Q CB -0.495 28.278 28.738 0.059 0.000 0.903 47 Q HN 0.491 nan 8.270 nan 0.000 0.433 48 Y N 0.622 120.922 120.300 -0.000 0.000 2.128 48 Y HA -0.274 4.277 4.550 0.000 0.000 0.284 48 Y C 2.050 177.950 175.900 -0.000 0.000 1.154 48 Y CA 2.312 60.411 58.100 -0.000 0.000 1.149 48 Y CB -0.052 38.407 38.460 -0.000 0.000 0.976 48 Y HN 0.228 nan 8.280 nan 0.000 0.505 49 Q N -0.352 119.528 119.800 0.133 0.000 2.119 49 Q HA -0.176 4.164 4.340 0.000 0.000 0.201 49 Q C 2.409 178.389 176.000 -0.032 0.000 0.972 49 Q CA 1.424 57.251 55.803 0.040 0.000 0.847 49 Q CB -0.218 28.572 28.738 0.087 0.000 0.903 49 Q HN 0.523 nan 8.270 nan 0.000 0.433 50 L N 1.025 122.242 121.223 -0.010 0.000 2.083 50 L HA -0.198 4.142 4.340 0.000 0.000 0.209 50 L C 1.674 178.512 176.870 -0.053 0.000 1.083 50 L CA 1.017 55.843 54.840 -0.022 0.000 0.752 50 L CB -0.276 41.780 42.059 -0.005 0.000 0.899 50 L HN 0.312 nan 8.230 nan 0.000 0.433 51 N N 0.002 118.652 118.700 -0.083 0.000 2.166 51 N HA -0.213 4.528 4.740 0.000 0.000 0.186 51 N C 1.746 177.177 175.510 -0.132 0.000 1.019 51 N CA 1.170 54.156 53.050 -0.106 0.000 0.856 51 N CB -0.201 38.208 38.487 -0.130 0.000 0.993 51 N HN 0.500 nan 8.380 nan 0.000 0.426 52 Q N 0.105 119.795 119.800 -0.184 0.000 2.084 52 Q HA -0.026 4.314 4.340 0.000 0.000 0.202 52 Q C 2.038 177.987 176.000 -0.085 0.000 0.978 52 Q CA 0.986 56.697 55.803 -0.155 0.000 0.844 52 Q CB -0.108 28.528 28.738 -0.171 0.000 0.898 52 Q HN 0.144 nan 8.270 nan 0.000 0.426 53 V N 0.516 120.391 119.914 -0.065 0.000 2.407 53 V HA -0.208 3.912 4.120 0.000 0.000 0.248 53 V C 2.186 178.259 176.094 -0.036 0.000 1.055 53 V CA 1.367 63.643 62.300 -0.040 0.000 1.049 53 V CB -0.291 31.516 31.823 -0.027 0.000 0.662 53 V HN 0.187 nan 8.190 nan 0.000 0.455 54 V N -0.125 119.765 119.914 -0.041 0.000 2.548 54 V HA -0.170 3.950 4.120 0.000 0.000 0.249 54 V C 2.518 178.592 176.094 -0.034 0.000 1.055 54 V CA 1.874 64.155 62.300 -0.032 0.000 1.065 54 V CB -0.444 31.360 31.823 -0.030 0.000 0.681 54 V HN 0.599 nan 8.190 nan 0.000 0.462 55 E N 1.002 121.176 120.200 -0.045 0.000 2.077 55 E HA -0.207 4.143 4.350 0.000 0.000 0.193 55 E C 2.326 178.906 176.600 -0.033 0.000 0.989 55 E CA 1.581 57.956 56.400 -0.041 0.000 0.800 55 E CB -0.264 29.403 29.700 -0.055 0.000 0.746 55 E HN 0.440 nan 8.360 nan 0.000 0.452 56 R N -0.117 120.362 120.500 -0.034 0.000 2.148 56 R HA -0.091 4.249 4.340 0.000 0.000 0.223 56 R C 2.466 178.754 176.300 -0.020 0.000 1.088 56 R CA 1.222 57.306 56.100 -0.026 0.000 0.985 56 R CB -0.229 30.056 30.300 -0.025 0.000 0.880 56 R HN 0.407 nan 8.270 nan 0.000 0.451 57 Q N 1.529 121.317 119.800 -0.020 0.000 2.084 57 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 57 Q C 1.515 177.506 176.000 -0.014 0.000 0.978 57 Q CA 1.642 57.435 55.803 -0.015 0.000 0.844 57 Q CB 0.125 28.854 28.738 -0.015 0.000 0.898 57 Q HN 0.224 nan 8.270 nan 0.000 0.426 58 K N 0.098 120.488 120.400 -0.016 0.000 2.032 58 K HA -0.225 4.095 4.320 0.000 0.000 0.209 58 K C 2.263 178.855 176.600 -0.013 0.000 1.048 58 K CA 2.005 58.283 56.287 -0.014 0.000 0.927 58 K CB -0.133 32.357 32.500 -0.016 0.000 0.712 58 K HN 0.362 nan 8.250 nan 0.000 0.441 59 Q N 0.591 120.383 119.800 -0.014 0.000 2.050 59 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 59 Q C 2.223 178.217 176.000 -0.010 0.000 0.980 59 Q CA 1.380 57.176 55.803 -0.012 0.000 0.840 59 Q CB -0.209 28.521 28.738 -0.013 0.000 0.898 59 Q HN 0.325 nan 8.270 nan 0.000 0.424 60 I N 0.519 121.083 120.570 -0.010 0.000 2.226 60 I HA -0.292 3.878 4.170 0.000 0.000 0.245 60 I C 2.112 178.225 176.117 -0.007 0.000 1.100 60 I CA 1.094 62.390 61.300 -0.008 0.000 1.374 60 I CB -0.173 37.823 38.000 -0.008 0.000 1.057 60 I HN 0.195 nan 8.210 nan 0.000 0.413 61 L N -0.192 121.027 121.223 -0.008 0.000 2.093 61 L HA -0.207 4.133 4.340 0.000 0.000 0.208 61 L C 2.500 179.367 176.870 -0.006 0.000 1.085 61 L CA 0.965 55.801 54.840 -0.007 0.000 0.755 61 L CB -0.402 41.653 42.059 -0.007 0.000 0.904 61 L HN 0.314 nan 8.230 nan 0.000 0.435 62 L N -0.378 120.841 121.223 -0.007 0.000 2.046 62 L HA -0.252 4.089 4.340 0.000 0.000 0.208 62 L C 2.659 179.526 176.870 -0.005 0.000 1.077 62 L CA 1.547 56.383 54.840 -0.006 0.000 0.747 62 L CB -0.213 41.842 42.059 -0.007 0.000 0.896 62 L HN 0.366 nan 8.230 nan 0.000 0.432 63 Q N 0.088 119.885 119.800 -0.005 0.000 2.079 63 Q HA -0.169 4.171 4.340 0.000 0.000 0.200 63 Q C 2.028 178.025 176.000 -0.004 0.000 0.974 63 Q CA 1.520 57.320 55.803 -0.005 0.000 0.840 63 Q CB -0.116 28.620 28.738 -0.005 0.000 0.898 63 Q HN 0.326 nan 8.270 nan 0.000 0.430 64 I N 1.264 121.832 120.570 -0.004 0.000 2.163 64 I HA -0.271 3.899 4.170 0.000 0.000 0.243 64 I C 1.488 177.603 176.117 -0.003 0.000 1.085 64 I CA 1.605 62.903 61.300 -0.004 0.000 1.347 64 I CB -1.235 36.763 38.000 -0.004 0.000 1.044 64 I HN 0.294 nan 8.210 nan 0.000 0.408 65 D N 0.163 120.561 120.400 -0.004 0.000 2.117 65 D HA -0.157 4.483 4.640 0.000 0.000 0.197 65 D C 2.290 178.588 176.300 -0.003 0.000 0.987 65 D CA 1.294 55.292 54.000 -0.003 0.000 0.829 65 D CB -0.316 40.482 40.800 -0.004 0.000 0.961 65 D HN 0.140 nan 8.370 nan 0.000 0.460 66 S N -0.559 115.139 115.700 -0.003 0.000 2.440 66 S HA -0.153 4.317 4.470 0.000 0.000 0.240 66 S C 0.818 175.416 174.600 -0.002 0.000 1.014 66 S CA 0.374 58.572 58.200 -0.003 0.000 0.980 66 S CB -0.101 63.097 63.200 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