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 1ezg_1_A DATA FIRST_RESID 2 DATA SEQUENCE QcTGGADcTS cTGAcTGcGN cPNAVTcTNS QHcVKANTcT GSTDcNTAQT DATA SEQUENCE cTNSKDcFEA NTcTDSTNcY KATAcTNSSG cP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 2 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 2 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 3 c N 1.142 119.741 118.600 -0.002 0.000 3.491 3 c HA 0.498 5.067 4.570 -0.000 0.000 0.298 3 c C 0.001 174.087 174.090 -0.007 0.000 1.424 3 c CA 0.240 56.566 56.329 -0.004 0.000 1.772 3 c CB 0.955 43.462 42.510 -0.004 0.000 2.447 3 c HN 0.351 nan 8.230 nan 0.000 0.670 4 T N 0.820 115.370 114.554 -0.007 0.000 2.937 4 T HA 0.605 4.955 4.350 -0.000 0.000 0.297 4 T C 0.048 174.743 174.700 -0.009 0.000 0.991 4 T CA 0.597 62.691 62.100 -0.009 0.000 0.990 4 T CB 1.438 70.301 68.868 -0.008 0.000 0.991 4 T HN 0.756 nan 8.240 nan 0.000 0.440 5 G N 1.777 110.570 108.800 -0.012 0.000 2.814 5 G HA2 0.393 4.353 3.960 -0.000 0.000 0.677 5 G HA3 0.393 4.353 3.960 -0.000 0.000 0.677 5 G C 0.234 175.127 174.900 -0.011 0.000 1.429 5 G CA -0.194 44.898 45.100 -0.012 0.000 0.868 5 G HN 2.008 nan 8.290 nan 0.000 0.553 6 G N -1.542 107.252 108.800 -0.010 0.000 2.757 6 G HA2 0.416 4.375 3.960 -0.000 0.000 0.638 6 G HA3 0.416 4.375 3.960 -0.000 0.000 0.638 6 G C 1.077 175.973 174.900 -0.008 0.000 1.344 6 G CA 1.136 46.232 45.100 -0.007 0.000 0.855 6 G HN 2.497 nan 8.290 nan 0.000 0.537 7 A N -0.898 121.921 122.820 -0.001 0.000 2.030 7 A HA 0.450 4.770 4.320 -0.000 0.000 0.215 7 A C 0.940 178.532 177.584 0.014 0.000 1.164 7 A CA 2.003 54.043 52.037 0.004 0.000 0.697 7 A CB 0.089 19.095 19.000 0.010 0.000 0.827 7 A HN 0.981 nan 8.150 nan 0.000 0.457 8 D N -1.292 119.116 120.400 0.013 0.000 2.896 8 D HA 0.388 5.028 4.640 -0.000 0.000 0.241 8 D C -1.446 174.863 176.300 0.014 0.000 1.188 8 D CA -0.307 53.706 54.000 0.022 0.000 0.879 8 D CB 1.839 42.653 40.800 0.024 0.000 1.553 8 D HN 0.035 nan 8.370 nan 0.000 0.515 9 c N 3.489 122.099 118.600 0.017 0.000 2.887 9 c HA 0.184 4.754 4.570 -0.000 0.000 0.240 9 c C 1.858 175.957 174.090 0.015 0.000 1.872 9 c CA -0.336 56.000 56.329 0.011 0.000 1.626 9 c CB -0.808 41.704 42.510 0.004 0.000 3.115 9 c HN 0.667 nan 8.230 nan 0.000 0.488 10 T N 1.403 115.968 114.554 0.018 0.000 2.737 10 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 10 T C 1.975 176.683 174.700 0.013 0.000 1.040 10 T CA 2.519 64.630 62.100 0.018 0.000 1.142 10 T CB -0.069 68.808 68.868 0.016 0.000 0.861 10 T HN 0.768 nan 8.240 nan 0.000 0.456 11 S N -0.324 115.382 115.700 0.009 0.000 2.603 11 S HA 0.057 4.527 4.470 -0.000 0.000 0.220 11 S C 1.037 175.641 174.600 0.006 0.000 0.967 11 S CA -0.419 57.785 58.200 0.007 0.000 0.920 11 S CB -0.964 62.239 63.200 0.005 0.000 0.773 11 S HN 0.533 nan 8.310 nan 0.000 0.529 12 c N 4.225 122.829 118.600 0.006 0.000 2.651 12 c HA 0.470 5.040 4.570 -0.000 0.000 0.410 12 c C 1.879 175.971 174.090 0.004 0.000 1.372 12 c CA 0.454 56.785 56.329 0.003 0.000 1.707 12 c CB -0.619 41.892 42.510 0.002 0.000 2.501 12 c HN 0.673 nan 8.230 nan 0.000 0.598 13 T N 2.471 117.027 114.554 0.003 0.000 3.085 13 T HA 0.344 4.694 4.350 -0.000 0.000 0.264 13 T C 0.891 175.591 174.700 0.001 0.000 1.019 13 T CA 0.340 62.441 62.100 0.002 0.000 0.910 13 T CB 0.253 69.122 68.868 0.003 0.000 1.059 13 T HN 0.819 nan 8.240 nan 0.000 0.542 14 G N 1.476 110.276 108.800 -0.001 0.000 3.227 14 G HA2 0.637 4.596 3.960 -0.000 0.000 0.171 14 G HA3 0.637 4.596 3.960 -0.000 0.000 0.171 14 G C -0.362 174.535 174.900 -0.004 0.000 1.463 14 G CA -0.451 44.648 45.100 -0.002 0.000 1.016 14 G HN 0.590 nan 8.290 nan 0.000 0.594 15 A N -1.016 121.801 122.820 -0.006 0.000 2.252 15 A HA 0.510 4.830 4.320 -0.000 0.000 0.309 15 A C -0.341 177.237 177.584 -0.009 0.000 1.285 15 A CA -0.306 51.727 52.037 -0.008 0.000 0.900 15 A CB 0.080 19.075 19.000 -0.008 0.000 1.157 15 A HN 0.580 nan 8.150 nan 0.000 0.536 16 c N 2.562 121.155 118.600 -0.011 0.000 2.369 16 c HA 0.732 5.301 4.570 -0.000 0.000 0.358 16 c C 0.433 174.512 174.090 -0.018 0.000 1.274 16 c CA 0.237 56.558 56.329 -0.013 0.000 1.935 16 c CB 0.119 42.621 42.510 -0.014 0.000 2.431 16 c HN 0.833 nan 8.230 nan 0.000 0.545 17 T N 2.663 117.206 114.554 -0.018 0.000 2.890 17 T HA 0.541 4.891 4.350 -0.000 0.000 0.295 17 T C 0.527 175.214 174.700 -0.023 0.000 0.993 17 T CA 0.522 62.610 62.100 -0.020 0.000 0.979 17 T CB 1.312 70.170 68.868 -0.016 0.000 0.967 17 T HN 1.302 nan 8.240 nan 0.000 0.441 18 G N 1.551 110.334 108.800 -0.029 0.000 2.249 18 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.273 18 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.273 18 G C 0.279 175.160 174.900 -0.031 0.000 1.036 18 G CA 0.158 45.240 45.100 -0.030 0.000 0.824 18 G HN 0.977 nan 8.290 nan 0.000 0.504 19 c N -0.496 118.082 118.600 -0.037 0.000 2.561 19 c HA 0.787 5.357 4.570 -0.000 0.000 0.319 19 c C 1.798 175.857 174.090 -0.051 0.000 1.198 19 c CA 0.435 56.745 56.329 -0.033 0.000 1.665 19 c CB 1.189 43.687 42.510 -0.021 0.000 2.258 19 c HN 0.892 nan 8.230 nan 0.000 0.493 20 G N 2.476 111.251 108.800 -0.043 0.000 2.920 20 G HA2 0.134 4.094 3.960 -0.000 0.000 0.208 20 G HA3 0.134 4.094 3.960 -0.000 0.000 0.208 20 G C 0.110 174.980 174.900 -0.049 0.000 1.159 20 G CA 0.316 45.376 45.100 -0.067 0.000 0.784 20 G HN 0.758 nan 8.290 nan 0.000 0.535 21 N N -0.978 117.725 118.700 0.005 0.000 2.699 21 N HA 0.198 4.938 4.740 -0.000 0.000 0.271 21 N C -1.228 174.315 175.510 0.056 0.000 1.216 21 N CA -0.536 52.569 53.050 0.092 0.000 0.844 21 N CB 0.471 39.048 38.487 0.150 0.000 1.462 21 N HN -0.149 nan 8.380 nan 0.000 0.555 22 c N 5.233 123.863 118.600 0.050 0.000 2.987 22 c HA 0.401 4.971 4.570 -0.000 0.000 0.262 22 c C -1.157 172.955 174.090 0.037 0.000 1.531 22 c CA -0.881 55.465 56.329 0.028 0.000 1.571 22 c CB 0.505 43.015 42.510 0.001 0.000 2.381 22 c HN 0.594 nan 8.230 nan 0.000 0.519 23 P HA -0.036 nan 4.420 nan 0.000 0.237 23 P C 0.646 177.960 177.300 0.023 0.000 1.178 23 P CA 1.351 64.475 63.100 0.040 0.000 0.766 23 P CB 0.282 32.003 31.700 0.035 0.000 0.876 24 N N -0.717 117.994 118.700 0.018 0.000 2.171 24 N HA 0.140 4.880 4.740 -0.000 0.000 0.212 24 N C 0.580 176.094 175.510 0.008 0.000 1.184 24 N CA -0.097 52.960 53.050 0.012 0.000 0.888 24 N CB 0.757 39.251 38.487 0.010 0.000 1.038 24 N HN 0.056 nan 8.380 nan 0.000 0.517 25 A N 0.810 123.633 122.820 0.006 0.000 2.386 25 A HA 0.262 4.582 4.320 -0.000 0.000 0.248 25 A C 1.586 179.170 177.584 -0.001 0.000 1.082 25 A CA -0.274 51.764 52.037 0.001 0.000 0.789 25 A CB 0.488 19.487 19.000 -0.002 0.000 1.025 25 A HN 0.043 nan 8.150 nan 0.000 0.490 26 V N -0.547 119.366 119.914 -0.002 0.000 3.052 26 V HA 0.187 4.307 4.120 -0.000 0.000 0.254 26 V C 0.707 176.796 176.094 -0.007 0.000 1.100 26 V CA 1.374 63.672 62.300 -0.003 0.000 1.112 26 V CB -0.833 30.989 31.823 -0.002 0.000 0.738 26 V HN 0.684 nan 8.190 nan 0.000 0.469 27 T N 0.243 114.791 114.554 -0.009 0.000 2.893 27 T HA 0.628 4.978 4.350 -0.000 0.000 0.293 27 T C -0.933 173.757 174.700 -0.017 0.000 1.027 27 T CA -0.215 61.877 62.100 -0.013 0.000 0.988 27 T CB 1.757 70.618 68.868 -0.012 0.000 1.043 27 T HN 0.362 nan 8.240 nan 0.000 0.461 28 c N 2.202 120.788 118.600 -0.023 0.000 2.498 28 c HA 0.812 5.382 4.570 -0.000 0.000 0.316 28 c C 0.018 174.090 174.090 -0.031 0.000 1.209 28 c CA -0.537 55.775 56.329 -0.028 0.000 1.518 28 c CB 1.535 44.024 42.510 -0.035 0.000 2.147 28 c HN 0.939 nan 8.230 nan 0.000 0.483 29 T N 2.563 117.099 114.554 -0.030 0.000 2.840 29 T HA 0.329 4.679 4.350 -0.000 0.000 0.287 29 T C -0.094 174.584 174.700 -0.036 0.000 0.991 29 T CA -0.376 61.706 62.100 -0.031 0.000 0.964 29 T CB 0.570 69.424 68.868 -0.024 0.000 0.954 29 T HN 0.816 nan 8.240 nan 0.000 0.438 30 N N 1.334 120.009 118.700 -0.041 0.000 2.725 30 N HA -0.154 4.586 4.740 -0.000 0.000 0.251 30 N C -0.466 175.010 175.510 -0.056 0.000 1.031 30 N CA 0.648 53.671 53.050 -0.046 0.000 0.720 30 N CB -0.536 37.929 38.487 -0.037 0.000 0.930 30 N HN 0.429 nan 8.380 nan 0.000 0.543 31 S N -0.420 115.240 115.700 -0.067 0.000 2.671 31 S HA 0.506 4.976 4.470 -0.000 0.000 0.299 31 S C -0.433 174.091 174.600 -0.126 0.000 1.116 31 S CA -0.883 57.267 58.200 -0.083 0.000 0.912 31 S CB 2.293 65.457 63.200 -0.059 0.000 1.130 31 S HN 0.152 nan 8.310 nan 0.000 0.501 32 Q N 0.508 120.194 119.800 -0.190 0.000 2.301 32 Q HA 0.459 4.799 4.340 -0.000 0.000 0.267 32 Q C -1.066 174.765 176.000 -0.282 0.000 1.035 32 Q CA -0.802 54.779 55.803 -0.370 0.000 0.856 32 Q CB 0.897 29.219 28.738 -0.693 0.000 1.337 32 Q HN 0.773 nan 8.270 nan 0.000 0.450 33 H N -1.134 117.917 119.070 -0.032 0.000 2.826 33 H HA -0.137 4.419 4.556 -0.000 0.000 0.306 33 H C -0.782 174.529 175.328 -0.028 0.000 1.235 33 H CA -0.056 55.976 56.048 -0.027 0.000 1.150 33 H CB -2.263 27.490 29.762 -0.015 0.000 1.409 33 H HN 0.573 nan 8.280 nan 0.000 0.420 34 c N 1.933 120.557 118.600 0.041 0.000 3.089 34 c HA 0.206 4.776 4.570 -0.000 0.000 0.548 34 c C 2.443 176.535 174.090 0.003 0.000 1.205 34 c CA 0.130 56.464 56.329 0.009 0.000 1.398 34 c CB -1.799 40.696 42.510 -0.025 0.000 1.764 34 c HN 0.616 nan 8.230 nan 0.000 0.638 35 V N -0.881 119.047 119.914 0.024 0.000 2.970 35 V HA -0.046 4.074 4.120 -0.000 0.000 0.260 35 V C 1.757 177.859 176.094 0.014 0.000 1.100 35 V CA 1.641 63.951 62.300 0.017 0.000 1.122 35 V CB -0.502 31.339 31.823 0.031 0.000 0.721 35 V HN 0.686 nan 8.190 nan 0.000 0.483 36 K N 0.679 121.086 120.400 0.011 0.000 2.358 36 K HA 0.538 4.858 4.320 -0.000 0.000 0.200 36 K C 0.975 177.577 176.600 0.003 0.000 1.030 36 K CA 0.424 56.717 56.287 0.010 0.000 1.097 36 K CB 0.703 33.210 32.500 0.012 0.000 0.862 36 K HN 0.559 nan 8.250 nan 0.000 0.534 37 A N 1.496 124.313 122.820 -0.005 0.000 2.483 37 A HA -0.024 4.296 4.320 -0.000 0.000 0.238 37 A C 0.708 178.285 177.584 -0.011 0.000 1.070 37 A CA 0.104 52.135 52.037 -0.010 0.000 0.770 37 A CB 0.141 19.129 19.000 -0.019 0.000 1.008 37 A HN 0.293 nan 8.150 nan 0.000 0.497 38 N N -0.096 118.598 118.700 -0.009 0.000 2.405 38 N HA 0.032 4.772 4.740 -0.000 0.000 0.175 38 N C -0.113 175.389 175.510 -0.014 0.000 1.051 38 N CA 1.302 54.347 53.050 -0.008 0.000 0.899 38 N CB 0.404 38.889 38.487 -0.003 0.000 1.000 38 N HN 0.554 nan 8.380 nan 0.000 0.451 39 T N -0.303 114.241 114.554 -0.017 0.000 2.886 39 T HA 0.517 4.867 4.350 -0.000 0.000 0.292 39 T C -1.466 173.218 174.700 -0.028 0.000 1.012 39 T CA -0.514 61.574 62.100 -0.021 0.000 0.982 39 T CB 1.573 70.431 68.868 -0.016 0.000 1.018 39 T HN -0.034 nan 8.240 nan 0.000 0.451 40 c N 2.286 120.865 118.600 -0.035 0.000 2.547 40 c HA 0.822 5.392 4.570 -0.000 0.000 0.313 40 c C 0.008 174.074 174.090 -0.039 0.000 1.191 40 c CA -0.506 55.798 56.329 -0.041 0.000 1.474 40 c CB 1.668 44.144 42.510 -0.057 0.000 2.081 40 c HN 0.943 nan 8.230 nan 0.000 0.476 41 T N 1.139 115.670 114.554 -0.038 0.000 2.841 41 T HA 0.558 4.908 4.350 -0.000 0.000 0.285 41 T C 0.643 175.319 174.700 -0.040 0.000 0.991 41 T CA 0.599 62.678 62.100 -0.035 0.000 0.966 41 T CB 1.412 70.263 68.868 -0.028 0.000 0.962 41 T HN 1.414 nan 8.240 nan 0.000 0.438 42 G N 2.816 111.591 108.800 -0.042 0.000 2.283 42 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.280 42 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.280 42 G C 0.170 175.037 174.900 -0.055 0.000 1.029 42 G CA 0.419 45.492 45.100 -0.044 0.000 0.840 42 G HN 0.756 nan 8.290 nan 0.000 0.505 43 S N -1.340 114.322 115.700 -0.063 0.000 2.671 43 S HA 0.897 5.366 4.470 -0.000 0.000 0.299 43 S C 0.244 174.791 174.600 -0.088 0.000 1.116 43 S CA -0.037 58.117 58.200 -0.076 0.000 0.912 43 S CB 2.197 65.356 63.200 -0.068 0.000 1.130 43 S HN 1.114 nan 8.310 nan 0.000 0.501 44 T N -1.646 112.848 114.554 -0.101 0.000 2.942 44 T HA 0.559 4.909 4.350 -0.000 0.000 0.289 44 T C -0.987 173.671 174.700 -0.070 0.000 1.044 44 T CA -0.737 61.307 62.100 -0.093 0.000 1.023 44 T CB 0.725 69.537 68.868 -0.093 0.000 1.123 44 T HN 0.608 nan 8.240 nan 0.000 0.512 45 D N -0.603 119.750 120.400 -0.078 0.000 2.701 45 D HA -0.150 4.490 4.640 -0.000 0.000 0.235 45 D C -0.250 175.977 176.300 -0.121 0.000 1.155 45 D CA 0.333 54.280 54.000 -0.088 0.000 0.649 45 D CB -1.801 39.029 40.800 0.050 0.000 1.050 45 D HN 0.657 nan 8.370 nan 0.000 0.425 46 c N 0.854 119.346 118.600 -0.180 0.000 3.305 46 c HA 0.067 4.637 4.570 -0.000 0.000 0.566 46 c C 1.913 175.889 174.090 -0.191 0.000 1.178 46 c CA -0.516 55.724 56.329 -0.148 0.000 1.317 46 c CB -2.097 40.334 42.510 -0.132 0.000 1.634 46 c HN 0.356 nan 8.230 nan 0.000 0.643 47 N N 0.910 119.508 118.700 -0.170 0.000 2.381 47 N HA -0.107 4.633 4.740 -0.000 0.000 0.182 47 N C 1.470 176.980 175.510 -0.000 0.000 1.025 47 N CA 1.468 54.433 53.050 -0.143 0.000 0.888 47 N CB 0.105 38.620 38.487 0.046 0.000 0.965 47 N HN 0.727 nan 8.380 nan 0.000 0.438 48 T N -3.089 111.460 114.554 -0.008 0.000 3.170 48 T HA 0.481 4.831 4.350 -0.000 0.000 0.288 48 T C 0.272 174.972 174.700 0.001 0.000 0.992 48 T CA -0.670 61.443 62.100 0.021 0.000 0.909 48 T CB 0.277 69.164 68.868 0.032 0.000 1.133 48 T HN 0.088 nan 8.240 nan 0.000 0.530 49 A N 1.563 124.366 122.820 -0.027 0.000 2.462 49 A HA 0.408 4.727 4.320 -0.000 0.000 0.243 49 A C 1.413 178.988 177.584 -0.016 0.000 1.076 49 A CA -0.372 51.648 52.037 -0.027 0.000 0.773 49 A CB 0.369 19.339 19.000 -0.049 0.000 1.010 49 A HN 0.303 nan 8.150 nan 0.000 0.493 50 Q N 0.430 120.225 119.800 -0.008 0.000 2.331 50 Q HA 0.037 4.377 4.340 -0.000 0.000 0.203 50 Q C -0.130 175.866 176.000 -0.007 0.000 0.944 50 Q CA 1.117 56.919 55.803 -0.002 0.000 0.892 50 Q CB 0.257 28.997 28.738 0.003 0.000 0.983 50 Q HN 0.771 nan 8.270 nan 0.000 0.482 51 T N 0.132 114.677 114.554 -0.015 0.000 2.879 51 T HA 0.459 4.809 4.350 -0.000 0.000 0.290 51 T C -0.871 173.812 174.700 -0.029 0.000 0.993 51 T CA -0.441 61.649 62.100 -0.018 0.000 0.975 51 T CB 1.683 70.543 68.868 -0.014 0.000 0.981 51 T HN -0.015 nan 8.240 nan 0.000 0.439 52 c N 2.608 121.188 118.600 -0.033 0.000 2.498 52 c HA 0.815 5.384 4.570 -0.000 0.000 0.316 52 c C 0.141 174.210 174.090 -0.036 0.000 1.209 52 c CA -0.541 55.761 56.329 -0.044 0.000 1.518 52 c CB 1.539 44.010 42.510 -0.064 0.000 2.147 52 c HN 0.939 nan 8.230 nan 0.000 0.483 53 T N 2.564 117.096 114.554 -0.036 0.000 2.841 53 T HA 0.310 4.660 4.350 -0.000 0.000 0.285 53 T C 0.127 174.806 174.700 -0.035 0.000 0.991 53 T CA -0.222 61.860 62.100 -0.030 0.000 0.966 53 T CB 0.901 69.755 68.868 -0.024 0.000 0.962 53 T HN 0.787 nan 8.240 nan 0.000 0.438 54 N N 2.138 120.818 118.700 -0.033 0.000 2.714 54 N HA -0.195 4.545 4.740 -0.000 0.000 0.252 54 N C -0.738 174.744 175.510 -0.047 0.000 1.014 54 N CA 0.789 53.818 53.050 -0.035 0.000 0.735 54 N CB -0.918 37.551 38.487 -0.030 0.000 0.924 54 N HN 0.569 nan 8.380 nan 0.000 0.540 55 S N -0.133 115.532 115.700 -0.058 0.000 2.667 55 S HA 0.652 5.121 4.470 -0.000 0.000 0.292 55 S C -0.663 173.878 174.600 -0.098 0.000 1.126 55 S CA -1.003 57.151 58.200 -0.077 0.000 0.881 55 S CB 1.910 65.061 63.200 -0.081 0.000 1.132 55 S HN 0.161 nan 8.310 nan 0.000 0.492 56 K N 1.574 121.900 120.400 -0.123 0.000 2.259 56 K HA 0.403 4.723 4.320 -0.000 0.000 0.252 56 K C -1.164 175.274 176.600 -0.271 0.000 0.936 56 K CA -0.579 55.616 56.287 -0.154 0.000 0.810 56 K CB 0.870 33.303 32.500 -0.110 0.000 1.143 56 K HN 0.653 nan 8.250 nan 0.000 0.427 57 D N 0.663 120.843 120.400 -0.367 0.000 2.746 57 D HA -0.149 4.491 4.640 -0.000 0.000 0.241 57 D C -0.641 175.047 176.300 -1.020 0.000 1.140 57 D CA 0.581 54.089 54.000 -0.821 0.000 0.707 57 D CB -1.534 38.779 40.800 -0.812 0.000 1.034 57 D HN 0.459 nan 8.370 nan 0.000 0.423 58 c N 1.146 119.393 118.600 -0.588 0.000 2.700 58 c HA 0.212 4.782 4.570 -0.000 0.000 0.529 58 c C 2.128 176.053 174.090 -0.274 0.000 1.093 58 c CA -0.659 55.450 56.329 -0.366 0.000 1.320 58 c CB -2.059 40.337 42.510 -0.191 0.000 1.478 58 c HN 0.374 nan 8.230 nan 0.000 0.598 59 F N 0.297 120.095 119.950 -0.252 0.000 2.333 59 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 59 F C 2.308 178.056 175.800 -0.085 0.000 1.083 59 F CA 0.832 58.618 58.000 -0.357 0.000 1.395 59 F CB 0.156 38.978 39.000 -0.296 0.000 1.056 59 F HN 0.442 nan 8.300 nan 0.000 0.529 60 E N 0.236 120.503 120.200 0.112 0.000 2.490 60 E HA 0.218 4.568 4.350 -0.000 0.000 0.209 60 E C 0.806 177.440 176.600 0.056 0.000 0.971 60 E CA 0.060 56.521 56.400 0.101 0.000 0.988 60 E CB 0.253 30.003 29.700 0.083 0.000 1.029 60 E HN 0.141 nan 8.360 nan 0.000 0.496 61 A N 2.450 125.284 122.820 0.022 0.000 2.498 61 A HA 0.011 4.331 4.320 -0.000 0.000 0.239 61 A C 0.974 178.572 177.584 0.025 0.000 1.068 61 A CA 0.148 52.190 52.037 0.008 0.000 0.766 61 A CB -0.047 18.941 19.000 -0.019 0.000 1.003 61 A HN 0.241 nan 8.150 nan 0.000 0.497 62 N N 0.315 119.027 118.700 0.019 0.000 2.424 62 N HA 0.046 4.786 4.740 -0.000 0.000 0.178 62 N C -0.145 175.374 175.510 0.016 0.000 1.060 62 N CA 0.973 54.036 53.050 0.022 0.000 0.901 62 N CB 0.348 38.846 38.487 0.019 0.000 0.979 62 N HN 0.344 nan 8.380 nan 0.000 0.451 63 T N 0.093 114.651 114.554 0.007 0.000 2.937 63 T HA 0.474 4.824 4.350 -0.000 0.000 0.297 63 T C -1.490 173.206 174.700 -0.005 0.000 0.991 63 T CA -0.539 61.562 62.100 0.003 0.000 0.990 63 T CB 1.258 70.126 68.868 -0.000 0.000 0.991 63 T HN 0.098 nan 8.240 nan 0.000 0.440 64 c N 2.777 121.375 118.600 -0.004 0.000 2.547 64 c HA 0.838 5.408 4.570 -0.000 0.000 0.313 64 c C 0.059 174.144 174.090 -0.009 0.000 1.191 64 c CA -0.455 55.866 56.329 -0.012 0.000 1.474 64 c CB 1.548 44.051 42.510 -0.011 0.000 2.081 64 c HN 0.935 nan 8.230 nan 0.000 0.476 65 T N 2.468 117.012 114.554 -0.015 0.000 2.879 65 T HA 0.347 4.697 4.350 -0.000 0.000 0.290 65 T C -0.663 174.027 174.700 -0.017 0.000 0.993 65 T CA -0.248 61.845 62.100 -0.012 0.000 0.975 65 T CB 1.114 69.975 68.868 -0.011 0.000 0.981 65 T HN 0.761 nan 8.240 nan 0.000 0.439 66 D N 1.272 121.664 120.400 -0.013 0.000 2.751 66 D HA -0.130 4.510 4.640 -0.000 0.000 0.233 66 D C 0.045 176.332 176.300 -0.023 0.000 1.149 66 D CA 1.090 55.081 54.000 -0.015 0.000 0.682 66 D CB -1.061 39.730 40.800 -0.016 0.000 1.068 66 D HN 0.415 nan 8.370 nan 0.000 0.429 67 S N -1.245 114.440 115.700 -0.025 0.000 2.709 67 S HA 0.807 5.277 4.470 -0.000 0.000 0.302 67 S C 0.259 174.835 174.600 -0.040 0.000 1.127 67 S CA -0.454 57.721 58.200 -0.042 0.000 0.905 67 S CB 2.458 65.626 63.200 -0.053 0.000 1.151 67 S HN 0.275 nan 8.310 nan 0.000 0.510 68 T N -0.426 114.089 114.554 -0.066 0.000 2.912 68 T HA 0.585 4.935 4.350 -0.000 0.000 0.288 68 T C -0.528 174.118 174.700 -0.090 0.000 1.030 68 T CA -0.776 61.293 62.100 -0.052 0.000 1.020 68 T CB 0.625 69.467 68.868 -0.043 0.000 1.056 68 T HN 0.496 nan 8.240 nan 0.000 0.480 69 N N -0.411 118.280 118.700 -0.015 0.000 2.725 69 N HA -0.140 4.599 4.740 -0.000 0.000 0.251 69 N C -0.427 175.010 175.510 -0.122 0.000 1.031 69 N CA 0.305 53.353 53.050 -0.003 0.000 0.720 69 N CB -2.076 36.419 38.487 0.014 0.000 0.930 69 N HN 0.776 nan 8.380 nan 0.000 0.543 70 c N 1.057 119.661 118.600 0.006 0.000 2.615 70 c HA 0.156 4.725 4.570 -0.000 0.000 0.503 70 c C 2.068 176.258 174.090 0.168 0.000 1.039 70 c CA -0.680 55.664 56.329 0.026 0.000 1.226 70 c CB -2.116 40.407 42.510 0.022 0.000 1.447 70 c HN 0.469 nan 8.230 nan 0.000 0.572 71 Y N 0.695 121.077 120.300 0.137 0.000 2.241 71 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 71 Y C 2.237 178.174 175.900 0.061 0.000 1.166 71 Y CA 0.839 58.997 58.100 0.096 0.000 1.203 71 Y CB 0.041 38.562 38.460 0.102 0.000 0.977 71 Y HN 0.536 nan 8.280 nan 0.000 0.529 72 K N -0.266 120.264 120.400 0.216 0.000 2.387 72 K HA 0.291 4.610 4.320 -0.000 0.000 0.203 72 K C 0.118 176.769 176.600 0.085 0.000 1.030 72 K CA -0.181 56.183 56.287 0.128 0.000 1.099 72 K CB 0.811 33.379 32.500 0.114 0.000 0.863 72 K HN -0.032 nan 8.250 nan 0.000 0.529 73 A N 1.741 124.608 122.820 0.079 0.000 2.396 73 A HA 0.089 4.409 4.320 -0.000 0.000 0.279 73 A C 1.233 178.841 177.584 0.041 0.000 1.165 73 A CA -0.186 51.880 52.037 0.049 0.000 0.824 73 A CB 0.069 19.091 19.000 0.037 0.000 1.100 73 A HN 0.318 nan 8.150 nan 0.000 0.516 74 T N -0.025 114.548 114.554 0.032 0.000 3.067 74 T HA 0.324 4.674 4.350 -0.000 0.000 0.261 74 T C 0.712 175.424 174.700 0.020 0.000 1.110 74 T CA 0.824 62.939 62.100 0.026 0.000 1.113 74 T CB -0.051 68.830 68.868 0.022 0.000 0.917 74 T HN 1.144 nan 8.240 nan 0.000 0.499 75 A N 0.656 123.487 122.820 0.018 0.000 2.277 75 A HA 0.627 4.946 4.320 -0.000 0.000 0.318 75 A C -0.294 177.298 177.584 0.014 0.000 1.339 75 A CA -0.857 51.188 52.037 0.013 0.000 0.875 75 A CB 0.294 19.299 19.000 0.009 0.000 1.158 75 A HN 0.564 nan 8.150 nan 0.000 0.514 76 c N 3.230 121.839 118.600 0.015 0.000 2.407 76 c HA 0.750 5.320 4.570 -0.000 0.000 0.328 76 c C -0.224 173.873 174.090 0.012 0.000 1.137 76 c CA -0.069 56.270 56.329 0.016 0.000 1.390 76 c CB -0.256 42.269 42.510 0.025 0.000 1.989 76 c HN 0.783 nan 8.230 nan 0.000 0.432 77 T N 4.914 119.472 114.554 0.007 0.000 2.791 77 T HA 0.315 4.664 4.350 -0.000 0.000 0.288 77 T C 0.274 174.976 174.700 0.003 0.000 0.999 77 T CA -0.044 62.059 62.100 0.005 0.000 0.952 77 T CB 0.839 69.708 68.868 0.002 0.000 0.938 77 T HN 0.908 nan 8.240 nan 0.000 0.444 78 N N 2.253 120.956 118.700 0.005 0.000 2.725 78 N HA -0.200 4.540 4.740 -0.000 0.000 0.251 78 N C -0.918 174.594 175.510 0.004 0.000 1.031 78 N CA 0.707 53.760 53.050 0.004 0.000 0.720 78 N CB -0.981 37.507 38.487 0.001 0.000 0.930 78 N HN 0.536 nan 8.380 nan 0.000 0.543 79 S N -0.748 114.957 115.700 0.009 0.000 2.548 79 S HA 0.698 5.168 4.470 -0.000 0.000 0.286 79 S C -0.290 174.324 174.600 0.024 0.000 1.098 79 S CA -0.309 57.896 58.200 0.009 0.000 0.930 79 S CB 1.783 64.987 63.200 0.006 0.000 1.070 79 S HN 0.491 nan 8.310 nan 0.000 0.480 80 S N 0.454 116.172 115.700 0.029 0.000 2.646 80 S HA 0.719 5.189 4.470 -0.000 0.000 0.276 80 S C 1.073 175.724 174.600 0.085 0.000 1.222 80 S CA 0.091 58.322 58.200 0.051 0.000 1.014 80 S CB 0.834 64.063 63.200 0.049 0.000 0.991 80 S HN 1.896 nan 8.310 nan 0.000 0.533 81 G N -0.231 108.641 108.800 0.119 0.000 2.162 81 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 81 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 81 G C 0.307 175.327 174.900 0.201 0.000 0.976 81 G CA 0.043 45.265 45.100 0.204 0.000 0.655 81 G HN 0.988 nan 8.290 nan 0.000 0.533 82 c N 1.696 120.369 118.600 0.121 0.000 2.595 82 c HA 0.620 5.190 4.570 -0.000 0.000 0.384 82 c C -0.252 173.888 174.090 0.083 0.000 1.289 82 c CA -0.920 55.471 56.329 0.104 0.000 2.372 82 c CB 0.623 43.173 42.510 0.066 0.000 2.593 82 c HN 0.561 nan 8.230 nan 0.000 0.639 83 P HA 0.000 nan 4.420 nan 0.000 0.216 83 P CA 0.000 63.128 63.100 0.047 0.000 0.800 83 P CB 0.000 31.727 31.700 0.045 0.000 0.726