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 2w0c_1_P DATA FIRST_RESID 1 DATA SEQUENCE MNTSVPTSVP TNQSVWGNVS TGLDALISGW ARVEQIKAAK ASTGQGRVEQ DATA SEQUENCE AMTPELDNGA AVVVE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 N N 0.425 119.126 118.700 0.001 0.000 2.265 2 N HA 0.603 5.343 4.740 -0.000 0.000 0.300 2 N C -1.631 173.879 175.510 0.001 0.000 1.148 2 N CA -0.264 52.787 53.050 0.001 0.000 0.772 2 N CB 2.163 40.650 38.487 0.001 0.000 1.434 2 N HN 0.211 nan 8.380 nan 0.000 0.481 3 T N 0.068 114.623 114.554 0.001 0.000 2.791 3 T HA 0.346 4.696 4.350 -0.000 0.000 0.288 3 T C 0.085 174.786 174.700 0.001 0.000 0.999 3 T CA -0.729 61.371 62.100 0.001 0.000 0.952 3 T CB 0.341 69.210 68.868 0.001 0.000 0.938 3 T HN 0.498 nan 8.240 nan 0.000 0.444 4 S N 2.659 118.360 115.700 0.002 0.000 2.564 4 S HA 0.491 4.961 4.470 -0.000 0.000 0.278 4 S C 0.411 175.013 174.600 0.002 0.000 1.333 4 S CA -0.762 57.439 58.200 0.002 0.000 1.048 4 S CB 0.944 64.145 63.200 0.002 0.000 0.900 4 S HN 0.484 nan 8.310 nan 0.000 0.505 5 V N 3.463 123.378 119.914 0.002 0.000 2.904 5 V HA 0.494 4.614 4.120 -0.000 0.000 0.305 5 V C -1.795 174.301 176.094 0.002 0.000 1.067 5 V CA -1.852 60.449 62.300 0.002 0.000 1.044 5 V CB 0.989 32.813 31.823 0.002 0.000 1.050 5 V HN 1.017 nan 8.190 nan 0.000 0.475 6 P HA 0.337 nan 4.420 nan 0.000 0.280 6 P C -1.068 176.234 177.300 0.003 0.000 1.244 6 P CA -0.177 62.925 63.100 0.003 0.000 0.784 6 P CB 0.797 32.499 31.700 0.003 0.000 0.913 7 T N 1.619 116.176 114.554 0.004 0.000 2.791 7 T HA 0.537 4.887 4.350 -0.000 0.000 0.288 7 T C -0.091 174.611 174.700 0.005 0.000 0.999 7 T CA -0.410 61.693 62.100 0.004 0.000 0.952 7 T CB 0.715 69.586 68.868 0.004 0.000 0.938 7 T HN 0.599 nan 8.240 nan 0.000 0.444 8 S N 1.343 117.046 115.700 0.005 0.000 2.671 8 S HA 0.700 5.170 4.470 -0.000 0.000 0.277 8 S C -0.846 173.758 174.600 0.007 0.000 1.165 8 S CA -0.925 57.278 58.200 0.006 0.000 0.822 8 S CB 1.488 64.691 63.200 0.005 0.000 1.150 8 S HN 0.514 nan 8.310 nan 0.000 0.479 9 V N 3.056 122.974 119.914 0.008 0.000 2.385 9 V HA 0.626 4.746 4.120 -0.000 0.000 0.269 9 V C -2.025 174.075 176.094 0.009 0.000 1.043 9 V CA -1.077 61.229 62.300 0.010 0.000 0.906 9 V CB 0.334 32.164 31.823 0.012 0.000 0.995 9 V HN 0.980 nan 8.190 nan 0.000 0.467 10 P HA 0.440 nan 4.420 nan 0.000 0.328 10 P C -0.431 176.874 177.300 0.008 0.000 1.288 10 P CA -0.566 62.538 63.100 0.007 0.000 0.786 10 P CB 0.559 32.263 31.700 0.005 0.000 1.388 11 T N 2.178 116.735 114.554 0.006 0.000 2.891 11 T HA 0.126 4.476 4.350 -0.000 0.000 0.258 11 T C -0.166 174.537 174.700 0.006 0.000 0.942 11 T CA 0.300 62.404 62.100 0.006 0.000 1.200 11 T CB -1.505 67.365 68.868 0.004 0.000 0.922 11 T HN 0.228 nan 8.240 nan 0.000 0.585 12 N N 3.811 122.517 118.700 0.010 0.000 2.531 12 N HA 0.215 4.955 4.740 -0.000 0.000 0.268 12 N C -0.564 174.957 175.510 0.017 0.000 1.023 12 N CA -0.528 52.528 53.050 0.011 0.000 0.896 12 N CB 1.720 40.216 38.487 0.015 0.000 1.233 12 N HN 0.534 nan 8.380 nan 0.000 0.512 13 Q N 0.651 120.458 119.800 0.011 0.000 2.394 13 Q HA 0.323 4.663 4.340 -0.000 0.000 0.259 13 Q C -0.437 175.568 176.000 0.009 0.000 1.021 13 Q CA -0.639 55.175 55.803 0.018 0.000 0.805 13 Q CB 1.153 29.898 28.738 0.011 0.000 1.226 13 Q HN 0.520 nan 8.270 nan 0.000 0.476 14 S N 0.785 116.509 115.700 0.040 0.000 2.409 14 S HA 0.260 4.730 4.470 -0.000 0.000 0.308 14 S C -0.110 174.524 174.600 0.056 0.000 1.080 14 S CA -0.733 57.478 58.200 0.019 0.000 1.081 14 S CB 1.122 64.403 63.200 0.135 0.000 1.009 14 S HN 0.427 nan 8.310 nan 0.000 0.502 15 V N 6.218 126.104 119.914 -0.047 0.000 2.284 15 V HA 0.382 4.502 4.120 -0.000 0.000 0.260 15 V C -1.091 174.983 176.094 -0.033 0.000 1.084 15 V CA -1.027 61.279 62.300 0.010 0.000 0.894 15 V CB -0.719 31.099 31.823 -0.008 0.000 1.119 15 V HN 0.903 nan 8.190 nan 0.000 0.484 16 W N 4.312 125.615 121.300 0.004 0.000 2.485 16 W HA 0.493 5.153 4.660 0.000 0.000 0.315 16 W C 1.265 177.788 176.519 0.006 0.000 1.304 16 W CA -0.337 57.011 57.345 0.005 0.000 1.345 16 W CB 0.810 30.273 29.460 0.005 0.000 1.368 16 W HN 0.680 nan 8.180 nan 0.000 0.497 17 G N 4.174 113.068 108.800 0.157 0.000 2.778 17 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.287 17 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.287 17 G C -0.072 174.908 174.900 0.134 0.000 0.747 17 G CA -0.666 44.499 45.100 0.109 0.000 1.961 17 G HN 0.381 nan 8.290 nan 0.000 0.539 18 N N 1.129 119.911 118.700 0.136 0.000 2.498 18 N HA 0.067 4.807 4.740 -0.000 0.000 0.277 18 N C -0.128 175.425 175.510 0.072 0.000 1.208 18 N CA -0.092 53.022 53.050 0.106 0.000 1.029 18 N CB 1.610 40.146 38.487 0.081 0.000 1.403 18 N HN 0.207 nan 8.380 nan 0.000 0.500 19 V N 2.356 122.313 119.914 0.071 0.000 2.368 19 V HA 0.373 4.493 4.120 -0.000 0.000 0.266 19 V C -0.230 175.895 176.094 0.052 0.000 1.045 19 V CA -0.393 61.941 62.300 0.057 0.000 0.899 19 V CB 0.197 32.056 31.823 0.060 0.000 1.006 19 V HN 0.632 nan 8.190 nan 0.000 0.470 20 S N 4.004 119.729 115.700 0.043 0.000 2.707 20 S HA 0.791 5.261 4.470 -0.000 0.000 0.312 20 S C -0.520 174.103 174.600 0.037 0.000 1.116 20 S CA -0.582 57.641 58.200 0.037 0.000 1.078 20 S CB 1.541 64.758 63.200 0.029 0.000 0.997 20 S HN 0.785 nan 8.310 nan 0.000 0.477 21 T N 1.602 116.183 114.554 0.044 0.000 2.993 21 T HA 0.639 4.989 4.350 -0.000 0.000 0.312 21 T C 0.229 174.959 174.700 0.050 0.000 1.115 21 T CA -0.819 61.310 62.100 0.048 0.000 1.027 21 T CB 1.539 70.443 68.868 0.060 0.000 1.116 21 T HN 0.890 nan 8.240 nan 0.000 0.464 22 G N 1.621 110.448 108.800 0.045 0.000 2.334 22 G HA2 0.404 4.364 3.960 -0.000 0.000 0.261 22 G HA3 0.404 4.364 3.960 -0.000 0.000 0.261 22 G C 0.934 175.864 174.900 0.051 0.000 1.257 22 G CA -0.447 44.678 45.100 0.040 0.000 0.935 22 G HN 0.670 nan 8.290 nan 0.000 0.480 23 L N 2.453 123.701 121.223 0.042 0.000 2.051 23 L HA -0.151 4.189 4.340 -0.000 0.000 0.214 23 L C 2.370 179.265 176.870 0.042 0.000 1.076 23 L CA 1.821 56.685 54.840 0.039 0.000 0.758 23 L CB -0.266 41.802 42.059 0.015 0.000 0.890 23 L HN 0.444 nan 8.230 nan 0.000 0.433 24 D N -0.771 119.649 120.400 0.034 0.000 2.144 24 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 24 D C 2.249 178.580 176.300 0.052 0.000 0.978 24 D CA 1.325 55.345 54.000 0.034 0.000 0.833 24 D CB -0.228 40.586 40.800 0.024 0.000 0.961 24 D HN 0.339 nan 8.370 nan 0.000 0.470 25 A N 0.028 122.881 122.820 0.054 0.000 2.015 25 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 25 A C 1.952 179.592 177.584 0.093 0.000 1.163 25 A CA 0.810 52.883 52.037 0.060 0.000 0.646 25 A CB -0.357 18.671 19.000 0.046 0.000 0.806 25 A HN 0.114 nan 8.150 nan 0.000 0.448 26 L N -0.413 120.889 121.223 0.131 0.000 2.049 26 L HA -0.004 4.336 4.340 -0.000 0.000 0.203 26 L C 2.327 179.402 176.870 0.341 0.000 1.074 26 L CA 1.344 56.334 54.840 0.249 0.000 0.749 26 L CB -0.710 41.522 42.059 0.290 0.000 0.907 26 L HN 0.341 nan 8.230 nan 0.000 0.439 27 I N -0.410 120.276 120.570 0.193 0.000 2.236 27 I HA -0.417 3.753 4.170 -0.000 0.000 0.249 27 I C 2.585 178.799 176.117 0.160 0.000 1.102 27 I CA 1.778 63.158 61.300 0.135 0.000 1.365 27 I CB -0.390 37.635 38.000 0.042 0.000 1.051 27 I HN 0.431 nan 8.210 nan 0.000 0.420 28 S N 0.482 116.256 115.700 0.123 0.000 2.371 28 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 28 S C 2.203 176.865 174.600 0.103 0.000 1.029 28 S CA 0.884 59.140 58.200 0.094 0.000 0.978 28 S CB -1.254 61.983 63.200 0.061 0.000 0.833 28 S HN 0.472 nan 8.310 nan 0.000 0.466 29 G N 0.390 109.257 108.800 0.112 0.000 2.440 29 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 29 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 29 G C 1.068 175.983 174.900 0.025 0.000 1.154 29 G CA 0.750 45.877 45.100 0.045 0.000 0.767 29 G HN 0.629 nan 8.290 nan 0.000 0.552 30 W N 0.967 122.269 121.300 0.003 0.000 2.388 30 W HA 0.203 4.863 4.660 -0.000 0.000 0.294 30 W C 2.961 179.481 176.519 0.002 0.000 1.212 30 W CA 1.065 58.412 57.345 0.003 0.000 1.271 30 W CB -0.192 29.270 29.460 0.003 0.000 1.126 30 W HN 0.264 nan 8.180 nan 0.000 0.535 31 A N 0.219 123.171 122.820 0.219 0.000 1.968 31 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 31 A C 1.976 179.604 177.584 0.073 0.000 1.169 31 A CA 1.294 53.406 52.037 0.124 0.000 0.638 31 A CB -0.543 18.513 19.000 0.093 0.000 0.812 31 A HN 0.278 nan 8.150 nan 0.000 0.446 32 R N -1.121 119.410 120.500 0.053 0.000 2.092 32 R HA -0.044 4.296 4.340 -0.000 0.000 0.231 32 R C 1.994 178.295 176.300 0.001 0.000 1.119 32 R CA 1.247 57.358 56.100 0.019 0.000 0.970 32 R CB -0.508 29.794 30.300 0.004 0.000 0.864 32 R HN 0.363 nan 8.270 nan 0.000 0.440 33 V N 1.355 121.259 119.914 -0.016 0.000 2.626 33 V HA -0.193 3.927 4.120 -0.000 0.000 0.252 33 V C 1.518 177.612 176.094 -0.001 0.000 1.067 33 V CA 1.751 64.028 62.300 -0.039 0.000 1.081 33 V CB -0.132 31.624 31.823 -0.112 0.000 0.686 33 V HN 0.318 nan 8.190 nan 0.000 0.468 34 E N -0.649 119.572 120.200 0.036 0.000 2.106 34 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 34 E C 2.238 178.854 176.600 0.027 0.000 0.984 34 E CA 1.445 57.872 56.400 0.045 0.000 0.806 34 E CB -0.105 29.636 29.700 0.068 0.000 0.750 34 E HN 0.702 nan 8.360 nan 0.000 0.458 35 Q N 0.225 120.038 119.800 0.022 0.000 2.167 35 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 35 Q C 2.196 178.200 176.000 0.006 0.000 0.970 35 Q CA 0.869 56.681 55.803 0.014 0.000 0.855 35 Q CB 0.016 28.762 28.738 0.013 0.000 0.911 35 Q HN 0.347 nan 8.270 nan 0.000 0.438 36 I N 0.717 121.287 120.570 -0.000 0.000 2.252 36 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 36 I C 2.032 178.146 176.117 -0.004 0.000 1.102 36 I CA 1.182 62.478 61.300 -0.007 0.000 1.385 36 I CB -0.149 37.840 38.000 -0.018 0.000 1.064 36 I HN 0.116 nan 8.210 nan 0.000 0.414 37 K N 0.914 121.314 120.400 -0.001 0.000 2.097 37 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 37 K C 2.223 178.827 176.600 0.006 0.000 1.049 37 K CA 1.390 57.679 56.287 0.003 0.000 0.933 37 K CB -0.215 32.291 32.500 0.010 0.000 0.717 37 K HN 0.299 nan 8.250 nan 0.000 0.442 38 A N 1.408 124.233 122.820 0.009 0.000 1.969 38 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 38 A C 2.330 179.917 177.584 0.006 0.000 1.169 38 A CA 1.612 53.655 52.037 0.009 0.000 0.635 38 A CB -0.513 18.494 19.000 0.011 0.000 0.810 38 A HN 0.314 nan 8.150 nan 0.000 0.445 39 A N 0.041 122.863 122.820 0.003 0.000 1.930 39 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 39 A C 2.083 179.668 177.584 0.000 0.000 1.175 39 A CA 1.707 53.745 52.037 0.001 0.000 0.627 39 A CB -0.356 18.643 19.000 -0.001 0.000 0.815 39 A HN 0.539 nan 8.150 nan 0.000 0.443 40 K N -0.281 120.119 120.400 -0.000 0.000 2.155 40 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 40 K C 2.193 178.794 176.600 0.001 0.000 1.052 40 K CA 0.906 57.193 56.287 -0.001 0.000 0.948 40 K CB -0.240 32.258 32.500 -0.002 0.000 0.728 40 K HN 0.421 nan 8.250 nan 0.000 0.448 41 A N 1.529 124.351 122.820 0.003 0.000 1.969 41 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 41 A C 2.186 179.772 177.584 0.004 0.000 1.169 41 A CA 1.861 53.901 52.037 0.004 0.000 0.635 41 A CB -0.524 18.480 19.000 0.006 0.000 0.810 41 A HN 0.368 nan 8.150 nan 0.000 0.445 42 S N -0.853 114.849 115.700 0.003 0.000 2.402 42 S HA -0.019 4.451 4.470 -0.000 0.000 0.229 42 S C 0.888 175.489 174.600 0.002 0.000 1.021 42 S CA 1.136 59.338 58.200 0.003 0.000 0.974 42 S CB -0.657 62.545 63.200 0.003 0.000 0.800 42 S HN 0.390 nan 8.310 nan 0.000 0.484 43 T N 1.098 115.653 114.554 0.001 0.000 2.867 43 T HA 0.598 4.948 4.350 -0.000 0.000 0.282 43 T C 1.358 176.058 174.700 0.001 0.000 1.000 43 T CA -0.242 61.859 62.100 0.001 0.000 1.042 43 T CB 1.564 70.432 68.868 -0.000 0.000 0.973 43 T HN 0.268 nan 8.240 nan 0.000 0.465 44 G N 0.720 109.520 108.800 0.001 0.000 2.448 44 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.218 44 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.218 44 G C 1.194 176.094 174.900 -0.000 0.000 1.135 44 G CA 0.362 45.462 45.100 0.000 0.000 0.784 44 G HN 0.723 nan 8.290 nan 0.000 0.543 45 Q N 0.033 119.833 119.800 -0.001 0.000 2.224 45 Q HA 0.002 4.342 4.340 -0.000 0.000 0.203 45 Q C 2.739 178.738 176.000 -0.002 0.000 0.970 45 Q CA 0.861 56.664 55.803 -0.001 0.000 0.865 45 Q CB -0.161 28.576 28.738 -0.002 0.000 0.922 45 Q HN 0.459 nan 8.270 nan 0.000 0.445 46 G N 0.865 109.664 108.800 -0.001 0.000 2.403 46 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 46 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 46 G C 1.384 176.283 174.900 -0.001 0.000 1.154 46 G CA 0.150 45.249 45.100 -0.002 0.000 0.784 46 G HN 0.173 nan 8.290 nan 0.000 0.538 47 R N -0.403 120.097 120.500 -0.000 0.000 2.075 47 R HA 0.038 4.378 4.340 -0.000 0.000 0.232 47 R C 2.507 178.807 176.300 -0.000 0.000 1.126 47 R CA 0.963 57.063 56.100 0.001 0.000 0.963 47 R CB -0.622 29.678 30.300 0.001 0.000 0.858 47 R HN 0.261 nan 8.270 nan 0.000 0.435 48 V N 1.412 121.325 119.914 -0.001 0.000 2.626 48 V HA -0.186 3.934 4.120 -0.000 0.000 0.252 48 V C 1.581 177.674 176.094 -0.002 0.000 1.067 48 V CA 1.729 64.029 62.300 -0.001 0.000 1.081 48 V CB -0.134 31.689 31.823 -0.001 0.000 0.686 48 V HN 0.308 nan 8.190 nan 0.000 0.468 49 E N -0.608 119.591 120.200 -0.002 0.000 2.106 49 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 49 E C 2.200 178.799 176.600 -0.003 0.000 0.984 49 E CA 1.425 57.823 56.400 -0.003 0.000 0.806 49 E CB -0.096 29.601 29.700 -0.004 0.000 0.750 49 E HN 0.697 nan 8.360 nan 0.000 0.458 50 Q N -0.175 119.623 119.800 -0.002 0.000 2.378 50 Q HA 0.017 4.357 4.340 -0.000 0.000 0.205 50 Q C 1.969 177.969 176.000 -0.001 0.000 0.954 50 Q CA 0.718 56.520 55.803 -0.002 0.000 0.901 50 Q CB 0.152 28.890 28.738 -0.000 0.000 0.981 50 Q HN 0.183 nan 8.270 nan 0.000 0.483 51 A N 0.582 123.401 122.820 -0.001 0.000 2.066 51 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 51 A C 1.775 179.358 177.584 -0.001 0.000 1.157 51 A CA 0.777 52.813 52.037 -0.000 0.000 0.670 51 A CB -0.214 18.786 19.000 -0.000 0.000 0.804 51 A HN 0.276 nan 8.150 nan 0.000 0.453 52 M N -0.042 119.557 119.600 -0.002 0.000 2.563 52 M HA 0.053 4.533 4.480 -0.000 0.000 0.231 52 M C -0.468 175.831 176.300 -0.002 0.000 1.136 52 M CA 0.492 55.791 55.300 -0.002 0.000 1.026 52 M CB 0.097 32.695 32.600 -0.003 0.000 1.597 52 M HN 0.097 nan 8.290 nan 0.000 0.495 53 T N 2.585 117.138 114.554 -0.002 0.000 2.977 53 T HA 0.432 4.782 4.350 -0.000 0.000 0.346 53 T C -2.037 172.663 174.700 -0.001 0.000 1.140 53 T CA -0.943 61.156 62.100 -0.002 0.000 1.040 53 T CB 1.021 69.887 68.868 -0.003 0.000 1.046 53 T HN 0.190 nan 8.240 nan 0.000 0.494 54 P HA 0.655 nan 4.420 nan 0.000 0.314 54 P C -0.856 176.444 177.300 -0.001 0.000 1.306 54 P CA -0.853 62.247 63.100 -0.000 0.000 0.782 54 P CB 1.669 33.368 31.700 -0.000 0.000 1.337 55 E N -1.043 119.157 120.200 0.000 0.000 2.248 55 E HA 0.639 4.989 4.350 -0.000 0.000 0.267 55 E C -0.700 175.900 176.600 -0.000 0.000 0.877 55 E CA -0.764 55.636 56.400 -0.000 0.000 0.759 55 E CB 1.781 31.482 29.700 0.001 0.000 1.182 55 E HN 0.437 nan 8.360 nan 0.000 0.418 56 L N -0.009 121.214 121.223 -0.001 0.000 2.283 56 L HA 0.725 5.065 4.340 -0.000 0.000 0.259 56 L C 0.799 177.668 176.870 -0.001 0.000 1.027 56 L CA 0.172 55.011 54.840 -0.001 0.000 0.828 56 L CB 0.293 42.352 42.059 -0.002 0.000 1.380 56 L HN 0.810 nan 8.230 nan 0.000 0.425 57 D N -0.697 119.702 120.400 -0.001 0.000 2.194 57 D HA 0.432 5.072 4.640 -0.000 0.000 0.204 57 D C 0.652 176.951 176.300 -0.002 0.000 0.964 57 D CA 2.521 56.520 54.000 -0.002 0.000 0.846 57 D CB -0.094 40.706 40.800 -0.001 0.000 0.962 57 D HN 2.049 nan 8.370 nan 0.000 0.490 58 N N -2.495 116.204 118.700 -0.003 0.000 3.395 58 N HA 0.607 5.347 4.740 -0.000 0.000 0.293 58 N C 0.117 175.625 175.510 -0.003 0.000 1.489 58 N CA -0.115 52.933 53.050 -0.003 0.000 0.871 58 N CB 0.879 39.364 38.487 -0.003 0.000 1.649 58 N HN 0.855 nan 8.380 nan 0.000 0.501 59 G N -2.267 106.531 108.800 -0.003 0.000 3.015 59 G HA2 1.055 5.015 3.960 -0.000 0.000 0.281 59 G HA3 1.055 5.015 3.960 -0.000 0.000 0.281 59 G C -0.746 174.152 174.900 -0.003 0.000 1.386 59 G CA 0.107 45.205 45.100 -0.003 0.000 0.959 59 G HN 2.078 nan 8.290 nan 0.000 0.522 60 A N -1.773 121.045 122.820 -0.003 0.000 2.599 60 A HA 0.977 5.297 4.320 -0.000 0.000 0.294 60 A C -0.855 176.727 177.584 -0.003 0.000 1.055 60 A CA 0.150 52.185 52.037 -0.003 0.000 0.683 60 A CB 1.223 20.221 19.000 -0.003 0.000 1.278 60 A HN 2.489 nan 8.150 nan 0.000 0.412 61 A N -0.520 122.299 122.820 -0.003 0.000 2.577 61 A HA 1.016 5.336 4.320 -0.000 0.000 0.297 61 A C -0.857 176.726 177.584 -0.003 0.000 1.060 61 A CA 0.141 52.176 52.037 -0.003 0.000 0.697 61 A CB 0.658 19.656 19.000 -0.003 0.000 1.281 61 A HN 2.631 nan 8.150 nan 0.000 0.402 62 V N -0.592 119.321 119.914 -0.002 0.000 3.012 62 V HA 1.053 5.173 4.120 -0.000 0.000 0.307 62 V C -0.197 175.896 176.094 -0.002 0.000 1.166 62 V CA -0.122 62.176 62.300 -0.002 0.000 0.974 62 V CB 1.230 33.052 31.823 -0.002 0.000 1.040 62 V HN 2.631 nan 8.190 nan 0.000 0.428 63 V N 0.965 120.878 119.914 -0.002 0.000 3.285 63 V HA 1.082 5.202 4.120 -0.000 0.000 0.293 63 V C -0.509 175.584 176.094 -0.002 0.000 1.563 63 V CA -0.228 62.071 62.300 -0.002 0.000 1.058 63 V CB 1.309 33.131 31.823 -0.002 0.000 1.142 63 V HN 2.706 nan 8.190 nan 0.000 0.470 64 V N -1.245 118.668 119.914 -0.002 0.000 3.098 64 V HA 1.140 5.260 4.120 -0.000 0.000 0.294 64 V C -0.677 175.417 176.094 -0.001 0.000 1.351 64 V CA 0.592 62.891 62.300 -0.002 0.000 0.999 64 V CB 1.136 32.958 31.823 -0.001 0.000 1.104 64 V HN 2.642 nan 8.190 nan 0.000 0.438 65 E N 0.000 120.199 120.200 -0.001 0.000 0.000 65 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 65 E CA 0.000 56.399 56.400 -0.001 0.000 0.000 65 E CB 0.000 29.699 29.700 -0.001 0.000 0.000 65 E HN 0.000 nan 8.360 nan 0.000 0.000