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 3g6e_1_V DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.657 174.700 -0.071 0.000 1.109 1 T CA 0.000 62.001 62.100 -0.165 0.000 1.349 1 T CB 0.000 68.832 68.868 -0.061 0.000 0.612 2 V N 1.465 121.359 119.914 -0.032 0.000 3.125 2 V HA 0.534 4.654 4.120 0.000 0.000 0.249 2 V C 0.626 176.782 176.094 0.103 0.000 1.113 2 V CA 0.503 62.840 62.300 0.061 0.000 1.106 2 V CB 0.568 32.410 31.823 0.032 0.000 0.768 2 V HN 0.457 nan 8.190 nan 0.000 0.468 3 L N 0.720 121.944 121.223 0.003 0.000 2.298 3 L HA 0.607 4.947 4.340 0.000 0.000 0.284 3 L C -0.554 176.280 176.870 -0.061 0.000 1.013 3 L CA -0.231 54.631 54.840 0.037 0.000 0.824 3 L CB 0.829 42.892 42.059 0.006 0.000 1.221 3 L HN 0.243 nan 8.230 nan 0.000 0.418 4 H N 2.166 121.236 119.070 -0.000 0.000 2.544 4 H HA 0.412 4.968 4.556 -0.000 0.000 0.342 4 H C 1.105 176.433 175.328 -0.000 0.000 1.185 4 H CA -0.546 55.502 56.048 -0.000 0.000 1.264 4 H CB 1.377 31.140 29.762 -0.000 0.000 1.607 4 H HN 0.364 nan 8.280 nan 0.000 0.550 5 V N 0.322 120.306 119.914 0.116 0.000 2.343 5 V HA -0.260 3.860 4.120 0.000 0.000 0.247 5 V C 2.341 178.469 176.094 0.058 0.000 1.051 5 V CA 2.062 64.399 62.300 0.062 0.000 1.036 5 V CB -0.466 31.383 31.823 0.043 0.000 0.654 5 V HN 0.759 nan 8.190 nan 0.000 0.451 6 Q N 0.124 119.966 119.800 0.069 0.000 2.119 6 Q HA -0.235 4.105 4.340 0.000 0.000 0.201 6 Q C 2.227 178.246 176.000 0.033 0.000 0.972 6 Q CA 1.808 57.635 55.803 0.039 0.000 0.847 6 Q CB -0.060 28.692 28.738 0.023 0.000 0.903 6 Q HN 0.743 nan 8.270 nan 0.000 0.433 7 E N -0.006 120.224 120.200 0.050 0.000 2.268 7 E HA -0.141 4.209 4.350 0.000 0.000 0.195 7 E C 1.844 178.463 176.600 0.033 0.000 0.995 7 E CA 0.879 57.302 56.400 0.039 0.000 0.836 7 E CB 0.027 29.764 29.700 0.061 0.000 0.763 7 E HN 0.482 nan 8.360 nan 0.000 0.491 8 I N 0.340 120.931 120.570 0.035 0.000 2.716 8 I HA -0.108 4.062 4.170 0.000 0.000 0.259 8 I C 2.246 178.373 176.117 0.017 0.000 1.172 8 I CA 0.534 61.848 61.300 0.024 0.000 1.478 8 I CB -0.045 37.968 38.000 0.021 0.000 1.104 8 I HN -0.050 nan 8.210 nan 0.000 0.439 9 R N 0.557 121.068 120.500 0.018 0.000 2.200 9 R HA -0.045 4.295 4.340 0.000 0.000 0.208 9 R C 1.136 177.442 176.300 0.010 0.000 1.033 9 R CA 0.710 56.818 56.100 0.013 0.000 1.000 9 R CB -0.064 30.244 30.300 0.013 0.000 0.906 9 R HN 0.267 nan 8.270 nan 0.000 0.462 10 D N 0.276 120.682 120.400 0.010 0.000 2.347 10 D HA 0.008 4.648 4.640 0.000 0.000 0.215 10 D C 0.751 177.055 176.300 0.007 0.000 0.976 10 D CA 0.775 54.779 54.000 0.007 0.000 0.884 10 D CB 0.221 41.024 40.800 0.005 0.000 0.915 10 D HN 0.138 nan 8.370 nan 0.000 0.526 11 M N -0.370 119.235 119.600 0.009 0.000 2.163 11 M HA 0.114 4.594 4.480 0.000 0.000 0.305 11 M C 0.807 177.111 176.300 0.006 0.000 1.166 11 M CA 0.222 55.526 55.300 0.008 0.000 1.132 11 M CB 1.146 33.752 32.600 0.009 0.000 1.413 11 M HN -0.259 nan 8.290 nan 0.000 0.478 12 T N -0.218 114.339 114.554 0.005 0.000 2.943 12 T HA 0.325 4.675 4.350 0.000 0.000 0.284 12 T C -2.006 172.696 174.700 0.004 0.000 1.015 12 T CA -2.087 60.016 62.100 0.004 0.000 1.042 12 T CB 1.229 70.099 68.868 0.003 0.000 1.055 12 T HN 0.326 nan 8.240 nan 0.000 0.500 13 P HA -0.035 nan 4.420 nan 0.000 0.218 13 P C 0.788 178.090 177.300 0.003 0.000 1.146 13 P CA 0.932 64.034 63.100 0.003 0.000 0.813 13 P CB 0.107 31.808 31.700 0.003 0.000 0.778 14 A N -0.872 121.950 122.820 0.003 0.000 2.021 14 A HA -0.084 4.236 4.320 0.000 0.000 0.216 14 A C 2.053 179.639 177.584 0.003 0.000 1.163 14 A CA 0.971 53.010 52.037 0.003 0.000 0.676 14 A CB -0.669 18.332 19.000 0.002 0.000 0.818 14 A HN 0.136 nan 8.150 nan 0.000 0.453 15 E N -0.436 119.766 120.200 0.004 0.000 2.216 15 E HA -0.056 4.294 4.350 0.000 0.000 0.192 15 E C 2.190 178.793 176.600 0.005 0.000 0.988 15 E CA 0.380 56.783 56.400 0.005 0.000 0.834 15 E CB -0.002 29.701 29.700 0.005 0.000 0.772 15 E HN 0.500 nan 8.360 nan 0.000 0.479 16 R N 0.605 121.108 120.500 0.005 0.000 2.073 16 R HA -0.047 4.293 4.340 0.000 0.000 0.229 16 R C 2.079 178.382 176.300 0.004 0.000 1.120 16 R CA 0.738 56.841 56.100 0.005 0.000 0.967 16 R CB 0.019 30.322 30.300 0.005 0.000 0.862 16 R HN 0.090 nan 8.270 nan 0.000 0.436 17 E N 0.579 120.781 120.200 0.003 0.000 2.153 17 E HA -0.130 4.220 4.350 0.000 0.000 0.194 17 E C 1.823 178.424 176.600 0.002 0.000 0.988 17 E CA 1.198 57.600 56.400 0.002 0.000 0.811 17 E CB 0.045 29.746 29.700 0.002 0.000 0.746 17 E HN 0.311 nan 8.360 nan 0.000 0.466 18 A N 0.843 123.665 122.820 0.003 0.000 1.970 18 A HA -0.114 4.206 4.320 0.000 0.000 0.216 18 A C 2.004 179.590 177.584 0.003 0.000 1.170 18 A CA 1.201 53.240 52.037 0.003 0.000 0.645 18 A CB -0.096 18.906 19.000 0.003 0.000 0.816 18 A HN 0.057 nan 8.150 nan 0.000 0.447 19 E N -0.527 119.675 120.200 0.004 0.000 2.216 19 E HA -0.034 4.316 4.350 0.000 0.000 0.192 19 E C 1.661 178.263 176.600 0.003 0.000 0.988 19 E CA 0.486 56.889 56.400 0.005 0.000 0.834 19 E CB -0.231 29.473 29.700 0.007 0.000 0.772 19 E HN 0.396 nan 8.360 nan 0.000 0.479 20 L N 0.633 121.858 121.223 0.002 0.000 2.044 20 L HA -0.079 4.261 4.340 0.000 0.000 0.205 20 L C 1.451 178.322 176.870 0.001 0.000 1.075 20 L CA 1.882 56.723 54.840 0.001 0.000 0.747 20 L CB -0.357 41.703 42.059 0.001 0.000 0.903 20 L HN 0.062 nan 8.230 nan 0.000 0.435 21 D N -0.581 119.820 120.400 0.001 0.000 2.219 21 D HA -0.152 4.488 4.640 0.000 0.000 0.205 21 D C 1.572 177.872 176.300 0.001 0.000 0.970 21 D CA 0.987 54.988 54.000 0.001 0.000 0.851 21 D CB 0.040 40.840 40.800 0.001 0.000 0.943 21 D HN 0.406 nan 8.370 nan 0.000 0.488 22 D N 0.138 120.538 120.400 0.001 0.000 2.149 22 D HA -0.013 4.627 4.640 0.000 0.000 0.201 22 D C 2.286 178.586 176.300 0.001 0.000 0.972 22 D CA 0.295 54.296 54.000 0.002 0.000 0.835 22 D CB 0.039 40.841 40.800 0.003 0.000 0.966 22 D HN 0.229 nan 8.370 nan 0.000 0.476 23 L N 0.300 121.524 121.223 0.001 0.000 2.240 23 L HA -0.019 4.321 4.340 0.000 0.000 0.211 23 L C 2.312 179.181 176.870 -0.001 0.000 1.106 23 L CA 0.674 55.513 54.840 -0.001 0.000 0.793 23 L CB -0.033 42.025 42.059 -0.002 0.000 0.927 23 L HN -0.097 nan 8.230 nan 0.000 0.446 24 K N -0.503 119.896 120.400 -0.001 0.000 2.148 24 K HA -0.092 4.228 4.320 0.000 0.000 0.204 24 K C 1.993 178.593 176.600 -0.001 0.000 1.050 24 K CA 1.458 57.744 56.287 -0.001 0.000 0.942 24 K CB 0.025 32.525 32.500 -0.001 0.000 0.724 24 K HN 0.234 nan 8.250 nan 0.000 0.446 25 T N 0.602 115.156 114.554 -0.000 0.000 2.896 25 T HA -0.095 4.255 4.350 0.000 0.000 0.263 25 T C 1.578 176.278 174.700 -0.000 0.000 1.050 25 T CA 0.870 62.970 62.100 -0.000 0.000 1.140 25 T CB 0.047 68.915 68.868 0.000 0.000 0.877 25 T HN 0.297 nan 8.240 nan 0.000 0.457 26 E N 0.298 120.497 120.200 -0.001 0.000 2.208 26 E HA -0.057 4.293 4.350 0.000 0.000 0.193 26 E C 2.008 178.607 176.600 -0.002 0.000 0.988 26 E CA 0.472 56.872 56.400 -0.001 0.000 0.828 26 E CB -0.018 29.682 29.700 -0.001 0.000 0.763 26 E HN 0.255 nan 8.360 nan 0.000 0.478 27 L N 0.540 121.762 121.223 -0.002 0.000 2.095 27 L HA -0.073 4.267 4.340 0.000 0.000 0.204 27 L C 2.157 179.026 176.870 -0.002 0.000 1.080 27 L CA 1.093 55.932 54.840 -0.003 0.000 0.759 27 L CB -0.367 41.690 42.059 -0.003 0.000 0.914 27 L HN 0.164 nan 8.230 nan 0.000 0.439 28 L N -0.136 121.086 121.223 -0.002 0.000 2.141 28 L HA -0.121 4.219 4.340 0.000 0.000 0.209 28 L C 1.975 178.845 176.870 -0.001 0.000 1.094 28 L CA 1.502 56.341 54.840 -0.001 0.000 0.763 28 L CB -0.715 41.343 42.059 -0.001 0.000 0.908 28 L HN 0.354 nan 8.230 nan 0.000 0.437 29 N N -0.699 118.000 118.700 -0.001 0.000 2.463 29 N HA 0.041 4.781 4.740 0.000 0.000 0.181 29 N C 1.604 177.114 175.510 -0.001 0.000 1.078 29 N CA 0.959 54.009 53.050 -0.001 0.000 0.902 29 N CB 0.092 38.579 38.487 -0.000 0.000 0.970 29 N HN 0.457 nan 8.380 nan 0.000 0.451 30 A N 0.788 123.607 122.820 -0.001 0.000 1.943 30 A HA 0.093 4.413 4.320 0.000 0.000 0.213 30 A C 2.132 179.715 177.584 -0.002 0.000 1.181 30 A CA 0.407 52.443 52.037 -0.002 0.000 0.653 30 A CB -0.044 18.954 19.000 -0.002 0.000 0.833 30 A HN 0.084 nan 8.150 nan 0.000 0.451 31 R N -0.325 120.173 120.500 -0.002 0.000 2.235 31 R HA 0.077 4.417 4.340 0.000 0.000 0.213 31 R C 2.103 178.402 176.300 -0.001 0.000 1.059 31 R CA 0.798 56.897 56.100 -0.002 0.000 0.997 31 R CB -0.187 30.112 30.300 -0.002 0.000 0.884 31 R HN 0.504 nan 8.270 nan 0.000 0.462 32 A N 0.290 123.109 122.820 -0.001 0.000 1.935 32 A HA -0.018 4.302 4.320 0.000 0.000 0.214 32 A C 2.103 179.686 177.584 -0.001 0.000 1.178 32 A CA 0.669 52.706 52.037 -0.001 0.000 0.640 32 A CB 0.011 19.011 19.000 -0.001 0.000 0.825 32 A HN 0.088 nan 8.150 nan 0.000 0.447 33 V N 0.006 119.920 119.914 -0.001 0.000 2.719 33 V HA -0.195 3.925 4.120 0.000 0.000 0.252 33 V C 2.493 178.586 176.094 -0.001 0.000 1.065 33 V CA 1.907 64.207 62.300 -0.001 0.000 1.086 33 V CB -0.587 31.236 31.823 -0.001 0.000 0.700 33 V HN 0.722 nan 8.190 nan 0.000 0.467 34 Q N -0.025 119.774 119.800 -0.001 0.000 2.245 34 Q HA -0.037 4.303 4.340 0.000 0.000 0.201 34 Q C 2.186 178.186 176.000 -0.001 0.000 0.955 34 Q CA 1.179 56.981 55.803 -0.001 0.000 0.870 34 Q CB -0.075 28.662 28.738 -0.002 0.000 0.945 34 Q HN 0.631 nan 8.270 nan 0.000 0.461 35 A N 0.064 122.883 122.820 -0.001 0.000 2.066 35 A HA 0.067 4.387 4.320 0.000 0.000 0.218 35 A C 1.939 179.523 177.584 -0.001 0.000 1.157 35 A CA 1.269 53.305 52.037 -0.001 0.000 0.670 35 A CB -0.252 18.747 19.000 -0.001 0.000 0.804 35 A HN 0.439 nan 8.150 nan 0.000 0.453 36 A N -1.770 121.049 122.820 -0.001 0.000 2.169 36 A HA 0.452 4.772 4.320 0.000 0.000 0.210 36 A C 1.559 179.143 177.584 -0.001 0.000 1.168 36 A CA 1.003 53.040 52.037 -0.001 0.000 0.813 36 A CB -0.579 18.421 19.000 -0.001 0.000 0.861 36 A HN 1.837 nan 8.150 nan 0.000 0.481 37 G N -0.275 108.525 108.800 -0.001 0.000 2.326 37 G HA2 0.086 4.046 3.960 0.000 0.000 0.286 37 G HA3 0.086 4.046 3.960 0.000 0.000 0.286 37 G C 0.547 175.447 174.900 -0.001 0.000 1.096 37 G CA 0.244 45.343 45.100 -0.001 0.000 1.003 37 G HN 1.221 nan 8.290 nan 0.000 0.503 38 G N -1.114 107.686 108.800 -0.001 0.000 2.606 38 G HA2 0.684 4.644 3.960 0.000 0.000 0.252 38 G HA3 0.684 4.644 3.960 0.000 0.000 0.252 38 G C 1.090 175.990 174.900 -0.001 0.000 1.206 38 G CA 0.382 45.481 45.100 -0.001 0.000 0.861 38 G HN 1.421 nan 8.290 nan 0.000 0.561 39 A N 1.134 123.954 122.820 -0.000 0.000 1.956 39 A HA 0.252 4.572 4.320 0.000 0.000 0.212 39 A C 0.061 177.645 177.584 -0.000 0.000 1.188 39 A CA 0.575 52.612 52.037 -0.000 0.000 0.675 39 A CB -0.521 18.479 19.000 -0.000 0.000 0.845 39 A HN 0.548 nan 8.150 nan 0.000 0.455 40 P HA 0.183 nan 4.420 nan 0.000 0.246 40 P C -0.502 176.798 177.300 -0.000 0.000 1.686 40 P CA 0.061 63.161 63.100 -0.000 0.000 0.867 40 P CB -0.295 31.405 31.700 0.000 0.000 1.733 41 E N 0.928 121.127 120.200 -0.001 0.000 2.342 41 E HA 0.267 4.617 4.350 0.000 0.000 0.257 41 E C 0.151 176.750 176.600 -0.001 0.000 1.150 41 E CA -0.464 55.935 56.400 -0.001 0.000 0.926 41 E CB 0.563 30.262 29.700 -0.001 0.000 1.074 41 E HN 0.120 nan 8.360 nan 0.000 0.449 42 N N 1.589 120.288 118.700 -0.002 0.000 2.648 42 N HA 0.159 4.899 4.740 0.000 0.000 0.261 42 N C -2.297 173.212 175.510 -0.003 0.000 1.138 42 N CA -0.997 52.051 53.050 -0.002 0.000 0.804 42 N CB 1.645 40.131 38.487 -0.002 0.000 1.237 42 N HN 0.200 nan 8.380 nan 0.000 0.532 43 P HA -0.039 nan 4.420 nan 0.000 0.221 43 P C 1.352 178.649 177.300 -0.005 0.000 1.145 43 P CA 0.835 63.933 63.100 -0.004 0.000 0.795 43 P CB 0.411 32.109 31.700 -0.003 0.000 0.775 44 G N -0.776 108.020 108.800 -0.005 0.000 2.494 44 G HA2 -0.144 3.816 3.960 0.000 0.000 0.216 44 G HA3 -0.144 3.816 3.960 0.000 0.000 0.216 44 G C 1.698 176.592 174.900 -0.009 0.000 1.140 44 G CA 0.046 45.141 45.100 -0.007 0.000 0.801 44 G HN 0.192 nan 8.290 nan 0.000 0.536 45 R N -0.142 120.353 120.500 -0.008 0.000 2.093 45 R HA 0.207 4.547 4.340 0.000 0.000 0.224 45 R C 2.277 178.572 176.300 -0.009 0.000 1.101 45 R CA 0.591 56.686 56.100 -0.008 0.000 0.979 45 R CB -0.247 30.049 30.300 -0.006 0.000 0.877 45 R HN 0.385 nan 8.270 nan 0.000 0.441 46 I N 0.933 121.499 120.570 -0.007 0.000 2.614 46 I HA -0.235 3.935 4.170 0.000 0.000 0.258 46 I C 2.140 178.252 176.117 -0.008 0.000 1.189 46 I CA 1.213 62.508 61.300 -0.007 0.000 1.462 46 I CB 0.020 38.017 38.000 -0.005 0.000 1.092 46 I HN 0.140 nan 8.210 nan 0.000 0.442 47 K N 0.370 120.764 120.400 -0.010 0.000 2.098 47 K HA -0.124 4.196 4.320 0.000 0.000 0.203 47 K C 1.838 178.429 176.600 -0.015 0.000 1.051 47 K CA 0.892 57.172 56.287 -0.011 0.000 0.957 47 K CB 0.090 32.583 32.500 -0.011 0.000 0.738 47 K HN 0.201 nan 8.250 nan 0.000 0.447 48 E N 0.990 121.179 120.200 -0.017 0.000 2.208 48 E HA -0.122 4.228 4.350 0.000 0.000 0.193 48 E C 2.019 178.606 176.600 -0.022 0.000 0.988 48 E CA 0.597 56.983 56.400 -0.024 0.000 0.828 48 E CB 0.015 29.698 29.700 -0.028 0.000 0.763 48 E HN 0.347 nan 8.360 nan 0.000 0.478 49 L N 0.260 121.473 121.223 -0.015 0.000 2.093 49 L HA -0.129 4.211 4.340 0.000 0.000 0.208 49 L C 2.556 179.419 176.870 -0.011 0.000 1.085 49 L CA 1.050 55.883 54.840 -0.012 0.000 0.755 49 L CB -0.109 41.945 42.059 -0.008 0.000 0.904 49 L HN 0.012 nan 8.230 nan 0.000 0.435 50 R N -0.381 120.113 120.500 -0.011 0.000 2.090 50 R HA -0.103 4.237 4.340 0.000 0.000 0.228 50 R C 2.236 178.528 176.300 -0.012 0.000 1.110 50 R CA 0.927 57.021 56.100 -0.010 0.000 0.973 50 R CB -0.106 30.189 30.300 -0.009 0.000 0.869 50 R HN 0.276 nan 8.270 nan 0.000 0.440 51 K N 0.288 120.679 120.400 -0.016 0.000 2.155 51 K HA -0.008 4.312 4.320 0.000 0.000 0.203 51 K C 2.058 178.645 176.600 -0.021 0.000 1.052 51 K CA 1.118 57.393 56.287 -0.020 0.000 0.948 51 K CB 0.027 32.511 32.500 -0.026 0.000 0.728 51 K HN 0.119 nan 8.250 nan 0.000 0.448 52 A N 1.252 124.059 122.820 -0.022 0.000 1.929 52 A HA -0.073 4.247 4.320 0.000 0.000 0.216 52 A C 2.008 179.585 177.584 -0.012 0.000 1.176 52 A CA 0.994 53.019 52.037 -0.020 0.000 0.628 52 A CB -0.378 18.610 19.000 -0.020 0.000 0.816 52 A HN 0.145 nan 8.150 nan 0.000 0.444 53 I N -0.395 120.170 120.570 -0.010 0.000 2.439 53 I HA -0.206 3.964 4.170 0.000 0.000 0.251 53 I C 2.855 178.968 176.117 -0.006 0.000 1.139 53 I CA 0.840 62.137 61.300 -0.006 0.000 1.438 53 I CB -0.183 37.813 38.000 -0.005 0.000 1.085 53 I HN 0.355 nan 8.210 nan 0.000 0.427 54 A N 0.834 123.649 122.820 -0.008 0.000 1.897 54 A HA -0.153 4.167 4.320 0.000 0.000 0.215 54 A C 2.381 179.961 177.584 -0.006 0.000 1.181 54 A CA 1.184 53.217 52.037 -0.007 0.000 0.620 54 A CB -0.436 18.559 19.000 -0.008 0.000 0.821 54 A HN 0.269 nan 8.150 nan 0.000 0.443 55 R N -0.559 119.936 120.500 -0.008 0.000 2.096 55 R HA -0.017 4.323 4.340 0.000 0.000 0.235 55 R C 1.927 178.227 176.300 -0.001 0.000 1.127 55 R CA 1.554 57.651 56.100 -0.006 0.000 0.968 55 R CB -0.414 29.879 30.300 -0.011 0.000 0.861 55 R HN 0.575 nan 8.270 nan 0.000 0.440 56 I N 0.662 121.232 120.570 -0.001 0.000 2.286 56 I HA -0.244 3.926 4.170 0.000 0.000 0.245 56 I C 2.014 178.132 176.117 0.001 0.000 1.104 56 I CA 1.317 62.618 61.300 0.002 0.000 1.397 56 I CB -0.147 37.854 38.000 0.002 0.000 1.072 56 I HN 0.077 nan 8.210 nan 0.000 0.417 57 K N 0.162 120.562 120.400 -0.000 0.000 2.211 57 K HA -0.098 4.222 4.320 0.000 0.000 0.203 57 K C 2.012 178.612 176.600 0.000 0.000 1.050 57 K CA 1.525 57.812 56.287 -0.000 0.000 0.945 57 K CB -0.134 32.365 32.500 -0.001 0.000 0.732 57 K HN 0.317 nan 8.250 nan 0.000 0.451 58 T N 1.385 115.939 114.554 0.000 0.000 2.812 58 T HA -0.022 4.328 4.350 0.000 0.000 0.264 58 T C 1.710 176.411 174.700 0.002 0.000 1.042 58 T CA 0.706 62.807 62.100 0.001 0.000 1.140 58 T CB 0.038 68.906 68.868 -0.000 0.000 0.870 58 T HN 0.037 nan 8.240 nan 0.000 0.445 59 I N 1.694 122.266 120.570 0.003 0.000 2.439 59 I HA -0.055 4.114 4.170 0.000 0.000 0.251 59 I C 2.418 178.537 176.117 0.004 0.000 1.139 59 I CA 1.150 62.453 61.300 0.005 0.000 1.438 59 I CB -1.277 36.727 38.000 0.007 0.000 1.085 59 I HN 0.349 nan 8.210 nan 0.000 0.427 60 Q N 0.426 120.228 119.800 0.003 0.000 2.224 60 Q HA -0.108 4.232 4.340 0.000 0.000 0.203 60 Q C 2.270 178.271 176.000 0.002 0.000 0.970 60 Q CA 1.434 57.238 55.803 0.003 0.000 0.865 60 Q CB -0.233 28.506 28.738 0.002 0.000 0.922 60 Q HN 0.611 nan 8.270 nan 0.000 0.445 61 G N 0.670 109.471 108.800 0.002 0.000 2.396 61 G HA2 -0.200 3.760 3.960 0.000 0.000 0.214 61 G HA3 -0.200 3.760 3.960 0.000 0.000 0.214 61 G C 1.063 175.964 174.900 0.002 0.000 1.166 61 G CA 0.252 45.352 45.100 0.002 0.000 0.793 61 G HN 0.262 nan 8.290 nan 0.000 0.533 62 E N 0.426 120.627 120.200 0.002 0.000 2.051 62 E HA -0.105 4.245 4.350 0.000 0.000 0.192 62 E C 2.378 178.980 176.600 0.003 0.000 0.991 62 E CA 1.055 57.456 56.400 0.003 0.000 0.799 62 E CB 0.040 29.742 29.700 0.004 0.000 0.748 62 E HN 0.304 nan 8.360 nan 0.000 0.449 63 E N -0.555 119.647 120.200 0.003 0.000 2.285 63 E HA 0.007 4.357 4.350 0.000 0.000 0.194 63 E C 0.805 177.407 176.600 0.002 0.000 0.997 63 E CA 0.763 57.165 56.400 0.003 0.000 0.845 63 E CB 0.454 30.156 29.700 0.004 0.000 0.782 63 E HN 0.313 nan 8.360 nan 0.000 0.491 64 G N 2.477 111.278 108.800 0.002 0.000 2.871 64 G HA2 -0.141 3.819 3.960 0.000 0.000 0.262 64 G HA3 -0.141 3.819 3.960 0.000 0.000 0.262 64 G C -0.757 174.144 174.900 0.002 0.000 1.126 64 G CA 0.031 45.132 45.100 0.002 0.000 1.130 64 G HN 0.241 nan 8.290 nan 0.000 0.549 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000