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 1yl3_1_W DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RXVQAAGGAP 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 0.000 174.834 174.700 0.224 0.000 1.109 1 T CA 0.000 62.242 62.100 0.236 0.000 1.349 1 T CB 0.000 68.957 68.868 0.149 0.000 0.612 2 V N 2.185 122.312 119.914 0.355 0.000 5.926 2 V HA 0.409 4.529 4.120 0.000 0.000 0.073 2 V C 1.754 177.963 176.094 0.191 0.000 0.838 2 V CA -0.602 61.783 62.300 0.142 0.000 1.270 2 V CB -0.735 31.143 31.823 0.092 0.000 2.339 2 V HN 0.656 nan 8.190 nan 0.000 0.433 3 L N 0.196 121.553 121.223 0.223 0.000 1.967 3 L HA -0.122 4.218 4.340 0.000 0.000 0.240 3 L C 0.226 177.342 176.870 0.411 0.000 1.091 3 L CA 2.362 57.324 54.840 0.204 0.000 0.836 3 L CB -0.358 41.772 42.059 0.119 0.000 0.912 3 L HN 0.759 nan 8.230 nan 0.000 0.433 4 H N -5.108 113.962 119.070 -0.000 0.000 5.600 4 H HA -0.040 4.516 4.556 -0.000 0.000 0.782 4 H C 0.239 175.567 175.328 -0.000 0.000 1.935 4 H CA -0.038 56.010 56.048 -0.000 0.000 1.597 4 H CB -0.748 29.014 29.762 -0.000 0.000 4.320 4 H HN 0.041 nan 8.280 nan 0.000 0.642 5 V N 2.547 122.463 119.914 0.003 0.000 2.329 5 V HA -0.443 3.677 4.120 0.000 0.000 0.229 5 V C 2.378 178.488 176.094 0.027 0.000 0.951 5 V CA 2.554 64.853 62.300 -0.002 0.000 1.045 5 V CB -0.859 30.952 31.823 -0.020 0.000 0.706 5 V HN 0.906 nan 8.190 nan 0.000 0.524 6 Q N -0.399 119.419 119.800 0.031 0.000 1.954 6 Q HA -0.389 3.951 4.340 0.000 0.000 0.222 6 Q C 2.307 178.326 176.000 0.031 0.000 1.053 6 Q CA 2.735 58.555 55.803 0.028 0.000 0.900 6 Q CB -0.750 28.006 28.738 0.031 0.000 1.021 6 Q HN 0.875 nan 8.270 nan 0.000 0.423 7 E N 0.930 121.156 120.200 0.043 0.000 2.119 7 E HA -0.287 4.063 4.350 0.000 0.000 0.221 7 E C 1.861 178.479 176.600 0.029 0.000 1.062 7 E CA 2.397 58.819 56.400 0.036 0.000 0.894 7 E CB -0.592 29.136 29.700 0.046 0.000 0.785 7 E HN 0.559 nan 8.360 nan 0.000 0.472 8 I N 0.816 121.407 120.570 0.036 0.000 2.335 8 I HA -0.239 3.931 4.170 0.000 0.000 0.251 8 I C 3.102 179.229 176.117 0.016 0.000 1.129 8 I CA 1.496 62.811 61.300 0.025 0.000 1.402 8 I CB -0.498 37.517 38.000 0.026 0.000 1.069 8 I HN 0.159 nan 8.210 nan 0.000 0.424 9 R N 1.072 121.581 120.500 0.015 0.000 2.127 9 R HA -0.220 4.120 4.340 0.000 0.000 0.238 9 R C 1.963 178.269 176.300 0.009 0.000 1.134 9 R CA 1.741 57.847 56.100 0.010 0.000 0.975 9 R CB -0.218 30.087 30.300 0.009 0.000 0.865 9 R HN 0.326 nan 8.270 nan 0.000 0.447 10 D N 0.152 120.559 120.400 0.012 0.000 2.097 10 D HA -0.139 4.501 4.640 0.000 0.000 0.195 10 D C 0.450 176.755 176.300 0.008 0.000 0.989 10 D CA 0.847 54.852 54.000 0.009 0.000 0.827 10 D CB -0.038 40.769 40.800 0.011 0.000 0.966 10 D HN 0.161 nan 8.370 nan 0.000 0.456 11 M N 2.725 122.331 119.600 0.010 0.000 2.987 11 M HA -0.049 4.431 4.480 0.000 0.000 0.331 11 M C 0.706 177.009 176.300 0.006 0.000 1.766 11 M CA 0.324 55.628 55.300 0.008 0.000 1.445 11 M CB -1.758 30.847 32.600 0.009 0.000 1.925 11 M HN 0.007 nan 8.290 nan 0.000 0.467 12 T N 2.661 117.217 114.554 0.005 0.000 2.589 12 T HA -0.057 4.293 4.350 0.000 0.000 0.376 12 T C -1.262 173.440 174.700 0.003 0.000 1.060 12 T CA -0.668 61.434 62.100 0.004 0.000 1.096 12 T CB -0.526 68.344 68.868 0.003 0.000 1.016 12 T HN 0.427 nan 8.240 nan 0.000 0.543 13 P HA -0.202 nan 4.420 nan 0.000 0.202 13 P C 1.718 179.019 177.300 0.002 0.000 1.149 13 P CA 1.932 65.033 63.100 0.002 0.000 0.931 13 P CB -0.709 30.992 31.700 0.001 0.000 0.762 14 A N -0.171 122.650 122.820 0.002 0.000 2.042 14 A HA -0.256 4.064 4.320 0.000 0.000 0.222 14 A C 2.269 179.854 177.584 0.002 0.000 1.167 14 A CA 2.001 54.039 52.037 0.002 0.000 0.649 14 A CB -1.417 17.584 19.000 0.001 0.000 0.809 14 A HN 0.297 nan 8.150 nan 0.000 0.457 15 E N -0.639 119.563 120.200 0.002 0.000 2.007 15 E HA -0.214 4.136 4.350 0.000 0.000 0.194 15 E C 2.264 178.866 176.600 0.003 0.000 0.999 15 E CA 1.264 57.665 56.400 0.003 0.000 0.811 15 E CB -0.182 29.520 29.700 0.004 0.000 0.762 15 E HN 0.588 nan 8.360 nan 0.000 0.450 16 R N 1.022 121.523 120.500 0.003 0.000 2.159 16 R HA -0.255 4.085 4.340 0.000 0.000 0.249 16 R C 2.304 178.605 176.300 0.002 0.000 1.136 16 R CA 2.179 58.281 56.100 0.003 0.000 0.951 16 R CB -0.419 29.882 30.300 0.002 0.000 0.876 16 R HN 0.285 nan 8.270 nan 0.000 0.440 17 E N 0.097 120.298 120.200 0.002 0.000 2.026 17 E HA -0.296 4.054 4.350 0.000 0.000 0.206 17 E C 2.179 178.780 176.600 0.001 0.000 1.028 17 E CA 1.370 57.770 56.400 0.001 0.000 0.845 17 E CB -0.367 29.334 29.700 0.001 0.000 0.772 17 E HN 0.441 nan 8.360 nan 0.000 0.462 18 A N 2.233 125.054 122.820 0.002 0.000 1.882 18 A HA -0.343 3.977 4.320 0.000 0.000 0.220 18 A C 2.208 179.793 177.584 0.002 0.000 1.253 18 A CA 2.444 54.482 52.037 0.002 0.000 0.664 18 A CB -0.955 18.046 19.000 0.002 0.000 0.838 18 A HN 0.476 nan 8.150 nan 0.000 0.460 19 E N -0.108 120.094 120.200 0.003 0.000 2.038 19 E HA -0.220 4.130 4.350 0.000 0.000 0.195 19 E C 2.005 178.607 176.600 0.003 0.000 1.000 19 E CA 1.642 58.044 56.400 0.004 0.000 0.803 19 E CB -0.663 29.040 29.700 0.005 0.000 0.750 19 E HN 0.408 nan 8.360 nan 0.000 0.448 20 L N 1.738 122.962 121.223 0.002 0.000 1.990 20 L HA -0.233 4.107 4.340 0.000 0.000 0.213 20 L C 1.835 178.706 176.870 0.001 0.000 1.072 20 L CA 2.625 57.466 54.840 0.002 0.000 0.755 20 L CB -1.476 40.583 42.059 0.001 0.000 0.889 20 L HN 0.105 nan 8.230 nan 0.000 0.432 21 D N 0.184 120.584 120.400 0.001 0.000 2.472 21 D HA -0.279 4.361 4.640 0.000 0.000 0.194 21 D C 1.738 178.039 176.300 0.001 0.000 1.023 21 D CA 2.086 56.087 54.000 0.001 0.000 0.869 21 D CB -0.325 40.475 40.800 0.001 0.000 0.997 21 D HN 0.460 nan 8.370 nan 0.000 0.463 22 D N 0.432 120.833 120.400 0.002 0.000 2.127 22 D HA -0.184 4.456 4.640 0.000 0.000 0.190 22 D C 2.441 178.743 176.300 0.002 0.000 1.000 22 D CA 0.763 54.764 54.000 0.002 0.000 0.839 22 D CB -0.810 39.991 40.800 0.003 0.000 0.955 22 D HN 0.292 nan 8.370 nan 0.000 0.446 23 L N 0.780 122.004 121.223 0.002 0.000 2.030 23 L HA -0.297 4.043 4.340 0.000 0.000 0.222 23 L C 2.665 179.536 176.870 0.002 0.000 1.082 23 L CA 1.982 56.823 54.840 0.002 0.000 0.785 23 L CB -0.998 41.062 42.059 0.002 0.000 0.895 23 L HN 0.120 nan 8.230 nan 0.000 0.439 24 K N 0.183 120.584 120.400 0.001 0.000 1.977 24 K HA -0.214 4.106 4.320 0.000 0.000 0.218 24 K C 2.004 178.605 176.600 0.001 0.000 1.051 24 K CA 2.493 58.780 56.287 0.001 0.000 0.953 24 K CB -0.430 32.070 32.500 0.000 0.000 0.727 24 K HN 0.259 nan 8.250 nan 0.000 0.445 25 T N 2.444 116.999 114.554 0.001 0.000 2.567 25 T HA -0.255 4.095 4.350 0.000 0.000 0.261 25 T C 1.752 176.453 174.700 0.001 0.000 1.123 25 T CA 2.400 64.501 62.100 0.001 0.000 1.166 25 T CB -0.631 68.238 68.868 0.001 0.000 0.860 25 T HN 0.593 nan 8.240 nan 0.000 0.436 26 E N 1.719 121.920 120.200 0.002 0.000 2.077 26 E HA -0.107 4.243 4.350 0.000 0.000 0.193 26 E C 2.427 179.028 176.600 0.002 0.000 0.989 26 E CA 1.081 57.482 56.400 0.002 0.000 0.800 26 E CB -0.828 28.874 29.700 0.003 0.000 0.746 26 E HN 0.464 nan 8.360 nan 0.000 0.452 27 L N 0.791 122.015 121.223 0.002 0.000 2.046 27 L HA -0.135 4.205 4.340 0.000 0.000 0.208 27 L C 2.917 179.788 176.870 0.001 0.000 1.077 27 L CA 0.986 55.826 54.840 0.001 0.000 0.747 27 L CB -0.505 41.555 42.059 0.001 0.000 0.896 27 L HN 0.155 nan 8.230 nan 0.000 0.432 28 L N -0.092 121.132 121.223 0.001 0.000 1.990 28 L HA -0.310 4.030 4.340 0.000 0.000 0.213 28 L C 2.504 179.374 176.870 0.001 0.000 1.072 28 L CA 1.543 56.383 54.840 0.001 0.000 0.755 28 L CB -0.434 41.625 42.059 0.001 0.000 0.889 28 L HN 0.396 nan 8.230 nan 0.000 0.432 29 N N 0.203 118.903 118.700 0.001 0.000 2.053 29 N HA -0.342 4.398 4.740 0.000 0.000 0.200 29 N C 1.782 177.292 175.510 0.001 0.000 1.041 29 N CA 2.205 55.255 53.050 0.001 0.000 0.882 29 N CB -0.639 37.849 38.487 0.001 0.000 1.080 29 N HN 0.560 nan 8.380 nan 0.000 0.481 30 A N 2.688 125.509 122.820 0.001 0.000 1.906 30 A HA -0.249 4.071 4.320 0.000 0.000 0.222 30 A C 1.298 178.883 177.584 0.001 0.000 1.282 30 A CA 1.445 53.483 52.037 0.001 0.000 0.675 30 A CB -0.934 18.067 19.000 0.001 0.000 0.838 30 A HN 0.427 nan 8.150 nan 0.000 0.469 34 Q N 1.893 121.693 119.800 0.001 0.000 1.921 34 Q HA -0.123 4.217 4.340 0.000 0.000 0.208 34 Q C 2.353 178.353 176.000 0.001 0.000 0.994 34 Q CA 2.537 58.340 55.803 0.001 0.000 0.857 34 Q CB -1.294 27.444 28.738 0.001 0.000 0.925 34 Q HN 0.690 nan 8.270 nan 0.000 0.421 35 A N 1.740 124.560 122.820 0.001 0.000 1.954 35 A HA -0.273 4.047 4.320 0.000 0.000 0.222 35 A C 2.348 179.932 177.584 0.001 0.000 1.199 35 A CA 3.153 55.190 52.037 0.001 0.000 0.657 35 A CB -1.179 17.821 19.000 0.001 0.000 0.823 35 A HN 0.491 nan 8.150 nan 0.000 0.463 36 A N -0.874 121.946 122.820 0.001 0.000 1.836 36 A HA 0.062 4.382 4.320 0.000 0.000 0.215 36 A C 2.690 180.275 177.584 0.000 0.000 1.214 36 A CA 2.569 54.606 52.037 0.000 0.000 0.636 36 A CB -1.792 17.209 19.000 0.000 0.000 0.847 36 A HN 1.250 nan 8.150 nan 0.000 0.451 37 G N -1.583 107.217 108.800 0.001 0.000 2.679 37 G HA2 0.010 3.970 3.960 0.000 0.000 0.222 37 G HA3 0.010 3.970 3.960 0.000 0.000 0.222 37 G C 1.698 176.598 174.900 0.001 0.000 1.164 37 G CA 2.382 47.482 45.100 0.001 0.000 0.769 37 G HN 2.108 nan 8.290 nan 0.000 0.610 38 G N -1.173 107.627 108.800 0.001 0.000 2.175 38 G HA2 0.071 4.031 3.960 0.000 0.000 0.244 38 G HA3 0.071 4.031 3.960 0.000 0.000 0.244 38 G C 1.263 176.163 174.900 0.001 0.000 0.982 38 G CA 1.397 46.498 45.100 0.001 0.000 0.641 38 G HN 1.482 nan 8.290 nan 0.000 0.527 39 A N 0.957 123.777 122.820 0.001 0.000 1.827 39 A HA 0.402 4.722 4.320 0.000 0.000 0.215 39 A C 0.526 178.111 177.584 0.001 0.000 1.212 39 A CA 2.199 54.237 52.037 0.001 0.000 0.624 39 A CB -1.525 17.476 19.000 0.001 0.000 0.853 39 A HN 0.544 nan 8.150 nan 0.000 0.450 40 P HA 0.323 nan 4.420 nan 0.000 0.327 40 P C 0.103 177.403 177.300 0.001 0.000 1.342 40 P CA -0.207 62.894 63.100 0.001 0.000 0.761 40 P CB 0.234 31.934 31.700 0.001 0.000 1.675 41 E N -1.460 118.741 120.200 0.001 0.000 2.450 41 E HA 0.175 4.525 4.350 0.000 0.000 0.272 41 E C -0.585 176.016 176.600 0.001 0.000 0.967 41 E CA -0.965 55.435 56.400 0.001 0.000 0.818 41 E CB 0.694 30.395 29.700 0.001 0.000 1.401 41 E HN 0.264 nan 8.360 nan 0.000 0.450 42 N N 2.394 121.095 118.700 0.001 0.000 2.291 42 N HA -0.024 4.716 4.740 0.000 0.000 0.281 42 N C -2.433 173.078 175.510 0.002 0.000 1.388 42 N CA 0.057 53.108 53.050 0.002 0.000 0.920 42 N CB 0.044 38.532 38.487 0.002 0.000 1.276 42 N HN 0.103 nan 8.380 nan 0.000 0.493 43 P HA 0.269 nan 4.420 nan 0.000 0.247 43 P C 0.869 178.170 177.300 0.003 0.000 1.683 43 P CA -0.580 62.522 63.100 0.003 0.000 1.143 43 P CB 0.965 32.666 31.700 0.003 0.000 1.577 44 G N 3.174 111.976 108.800 0.003 0.000 2.532 44 G HA2 -0.322 3.638 3.960 0.000 0.000 0.222 44 G HA3 -0.322 3.638 3.960 0.000 0.000 0.222 44 G C 1.597 176.499 174.900 0.004 0.000 1.102 44 G CA 0.841 45.943 45.100 0.003 0.000 0.742 44 G HN 0.376 nan 8.290 nan 0.000 0.577 45 R N 0.353 120.855 120.500 0.004 0.000 2.147 45 R HA -0.138 4.202 4.340 0.000 0.000 0.225 45 R C 2.416 178.718 176.300 0.004 0.000 1.120 45 R CA 1.810 57.913 56.100 0.005 0.000 0.891 45 R CB -0.813 29.490 30.300 0.004 0.000 0.822 45 R HN 0.171 nan 8.270 nan 0.000 0.433 46 I N 1.496 122.068 120.570 0.003 0.000 2.181 46 I HA -0.434 3.736 4.170 0.000 0.000 0.240 46 I C 2.297 178.415 176.117 0.002 0.000 1.006 46 I CA 1.939 63.240 61.300 0.002 0.000 1.284 46 I CB -1.317 36.684 38.000 0.002 0.000 0.990 46 I HN 0.393 nan 8.210 nan 0.000 0.408 47 K N -0.168 120.232 120.400 0.002 0.000 1.987 47 K HA -0.255 4.065 4.320 0.000 0.000 0.216 47 K C 2.120 178.721 176.600 0.001 0.000 1.051 47 K CA 2.037 58.324 56.287 0.001 0.000 0.942 47 K CB -0.315 32.185 32.500 0.001 0.000 0.722 47 K HN 0.417 nan 8.250 nan 0.000 0.444 48 E N 0.911 121.112 120.200 0.002 0.000 2.035 48 E HA -0.256 4.094 4.350 0.000 0.000 0.204 48 E C 2.145 178.747 176.600 0.002 0.000 1.025 48 E CA 1.572 57.973 56.400 0.002 0.000 0.835 48 E CB -0.173 29.531 29.700 0.006 0.000 0.764 48 E HN 0.217 nan 8.360 nan 0.000 0.457 49 L N 0.317 121.542 121.223 0.003 0.000 2.034 49 L HA -0.308 4.032 4.340 0.000 0.000 0.217 49 L C 2.971 179.842 176.870 0.001 0.000 1.077 49 L CA 1.913 56.755 54.840 0.003 0.000 0.769 49 L CB -0.536 41.526 42.059 0.004 0.000 0.890 49 L HN 0.263 nan 8.230 nan 0.000 0.435 50 R N 0.368 120.868 120.500 -0.000 0.000 2.115 50 R HA -0.236 4.104 4.340 0.000 0.000 0.239 50 R C 2.369 178.667 176.300 -0.004 0.000 1.133 50 R CA 2.062 58.161 56.100 -0.002 0.000 0.935 50 R CB -0.115 30.183 30.300 -0.002 0.000 0.853 50 R HN 0.303 nan 8.270 nan 0.000 0.433 51 K N -0.030 120.368 120.400 -0.005 0.000 2.001 51 K HA -0.201 4.119 4.320 0.000 0.000 0.214 51 K C 2.209 178.803 176.600 -0.011 0.000 1.050 51 K CA 1.584 57.866 56.287 -0.008 0.000 0.934 51 K CB -0.454 32.040 32.500 -0.010 0.000 0.718 51 K HN 0.296 nan 8.250 nan 0.000 0.443 52 A N 2.130 124.945 122.820 -0.008 0.000 1.894 52 A HA -0.272 4.048 4.320 0.000 0.000 0.220 52 A C 2.231 179.810 177.584 -0.007 0.000 1.237 52 A CA 2.199 54.232 52.037 -0.007 0.000 0.660 52 A CB -1.087 17.914 19.000 0.002 0.000 0.835 52 A HN 0.288 nan 8.150 nan 0.000 0.461 53 I N -0.529 120.038 120.570 -0.004 0.000 2.118 53 I HA -0.369 3.801 4.170 0.000 0.000 0.241 53 I C 3.015 179.128 176.117 -0.007 0.000 1.070 53 I CA 1.324 62.622 61.300 -0.004 0.000 1.327 53 I CB -0.816 37.183 38.000 -0.002 0.000 1.034 53 I HN 0.457 nan 8.210 nan 0.000 0.405 54 A N 1.378 124.193 122.820 -0.008 0.000 1.863 54 A HA -0.319 4.001 4.320 0.000 0.000 0.218 54 A C 2.286 179.862 177.584 -0.013 0.000 1.233 54 A CA 2.670 54.701 52.037 -0.010 0.000 0.655 54 A CB -0.759 18.235 19.000 -0.011 0.000 0.839 54 A HN 0.314 nan 8.150 nan 0.000 0.454 55 R N 0.074 120.562 120.500 -0.019 0.000 2.094 55 R HA -0.098 4.242 4.340 0.000 0.000 0.239 55 R C 1.965 178.253 176.300 -0.020 0.000 1.137 55 R CA 1.664 57.748 56.100 -0.025 0.000 0.943 55 R CB -1.248 29.028 30.300 -0.041 0.000 0.850 55 R HN 0.667 nan 8.270 nan 0.000 0.433 56 I N 1.109 121.669 120.570 -0.016 0.000 2.132 56 I HA -0.493 3.677 4.170 0.000 0.000 0.238 56 I C 2.071 178.183 176.117 -0.009 0.000 1.012 56 I CA 2.007 63.301 61.300 -0.010 0.000 1.288 56 I CB -0.559 37.438 38.000 -0.005 0.000 0.997 56 I HN 0.246 nan 8.210 nan 0.000 0.402 57 K N 0.456 120.851 120.400 -0.008 0.000 1.980 57 K HA -0.217 4.103 4.320 0.000 0.000 0.223 57 K C 1.929 178.524 176.600 -0.008 0.000 1.052 57 K CA 2.622 58.905 56.287 -0.007 0.000 0.974 57 K CB -1.040 31.456 32.500 -0.006 0.000 0.734 57 K HN 0.380 nan 8.250 nan 0.000 0.447 58 T N 2.216 116.764 114.554 -0.011 0.000 2.442 58 T HA -0.318 4.032 4.350 0.000 0.000 0.237 58 T C 1.796 176.490 174.700 -0.011 0.000 1.361 58 T CA 2.212 64.305 62.100 -0.012 0.000 1.127 58 T CB -0.786 68.072 68.868 -0.017 0.000 0.845 58 T HN 0.368 nan 8.240 nan 0.000 0.433 59 I N 1.013 121.575 120.570 -0.013 0.000 2.091 59 I HA -0.308 3.862 4.170 0.000 0.000 0.239 59 I C 2.844 178.956 176.117 -0.007 0.000 1.061 59 I CA 2.165 63.459 61.300 -0.011 0.000 1.317 59 I CB -0.417 37.575 38.000 -0.012 0.000 1.031 59 I HN 0.306 nan 8.210 nan 0.000 0.401 60 Q N 1.154 120.951 119.800 -0.006 0.000 2.007 60 Q HA -0.286 4.054 4.340 0.000 0.000 0.214 60 Q C 2.039 178.037 176.000 -0.003 0.000 1.031 60 Q CA 2.934 58.735 55.803 -0.003 0.000 0.886 60 Q CB -1.415 27.321 28.738 -0.003 0.000 0.992 60 Q HN 0.683 nan 8.270 nan 0.000 0.415 61 G N 1.226 110.024 108.800 -0.004 0.000 2.764 61 G HA2 -0.367 3.593 3.960 0.000 0.000 0.219 61 G HA3 -0.367 3.593 3.960 0.000 0.000 0.219 61 G C 1.236 176.134 174.900 -0.003 0.000 1.259 61 G CA 1.716 46.814 45.100 -0.004 0.000 0.793 61 G HN 0.559 nan 8.290 nan 0.000 0.633 62 E N 0.582 120.780 120.200 -0.004 0.000 2.082 62 E HA -0.239 4.111 4.350 0.000 0.000 0.215 62 E C 2.178 178.776 176.600 -0.003 0.000 1.048 62 E CA 1.312 57.709 56.400 -0.004 0.000 0.869 62 E CB -1.005 28.692 29.700 -0.005 0.000 0.773 62 E HN 0.650 nan 8.360 nan 0.000 0.466 63 E N 0.790 120.988 120.200 -0.002 0.000 2.164 63 E HA -0.220 4.130 4.350 0.000 0.000 0.206 63 E C 0.536 177.135 176.600 -0.001 0.000 1.032 63 E CA 1.829 58.228 56.400 -0.001 0.000 0.832 63 E CB -0.216 29.483 29.700 -0.001 0.000 0.742 63 E HN 0.412 nan 8.360 nan 0.000 0.460 64 G N 1.190 109.989 108.800 -0.001 0.000 2.565 64 G HA2 -0.067 3.893 3.960 0.000 0.000 0.156 64 G HA3 -0.067 3.893 3.960 0.000 0.000 0.156 64 G C -0.391 174.509 174.900 -0.001 0.000 1.074 64 G CA 0.241 45.340 45.100 -0.001 0.000 0.804 64 G HN 0.451 nan 8.290 nan 0.000 0.496 65 D N 0.000 120.399 120.400 -0.001 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 53.999 54.000 -0.001 0.000 0.000 65 D CB 0.000 40.800 40.800 -0.001 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000