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 1dm0_1_E DATA FIRST_RESID 1 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 0.000 1 T C 0.000 174.688 174.700 -0.021 0.000 0.000 1 T CA 0.000 62.091 62.100 -0.015 0.000 0.000 1 T CB 0.000 68.860 68.868 -0.013 0.000 0.000 2 P HA 0.400 nan 4.420 nan 0.000 0.275 2 P C -0.564 176.711 177.300 -0.042 0.000 1.228 2 P CA -0.313 62.770 63.100 -0.028 0.000 0.786 2 P CB 0.578 32.264 31.700 -0.024 0.000 0.927 3 D N 0.603 120.976 120.400 -0.046 0.000 2.506 3 D HA -0.044 4.596 4.640 -0.001 0.000 0.234 3 D C 0.977 177.235 176.300 -0.069 0.000 1.143 3 D CA 0.126 54.089 54.000 -0.062 0.000 0.871 3 D CB 0.394 41.160 40.800 -0.057 0.000 1.190 3 D HN 0.377 nan 8.370 nan 0.000 0.459 4 c N 2.191 120.735 118.600 -0.095 0.000 2.683 4 c HA 0.460 5.030 4.570 -0.001 0.000 0.491 4 c C -0.036 173.990 174.090 -0.107 0.000 1.342 4 c CA 0.064 56.334 56.329 -0.099 0.000 2.476 4 c CB 0.490 42.927 42.510 -0.122 0.000 3.150 4 c HN 0.405 nan 8.230 nan 0.000 0.551 5 V N 1.332 121.167 119.914 -0.133 0.000 2.903 5 V HA 0.428 4.548 4.120 -0.001 0.000 0.289 5 V C -1.160 174.849 176.094 -0.142 0.000 1.355 5 V CA 0.046 62.270 62.300 -0.126 0.000 0.953 5 V CB 2.007 33.743 31.823 -0.145 0.000 1.102 5 V HN 0.426 nan 8.190 nan 0.000 0.435 6 T N 4.393 118.880 114.554 -0.111 0.000 2.824 6 T HA 0.931 5.280 4.350 -0.001 0.000 0.282 6 T C 0.014 174.660 174.700 -0.091 0.000 0.993 6 T CA 0.251 62.286 62.100 -0.108 0.000 0.967 6 T CB 1.478 70.297 68.868 -0.081 0.000 0.960 6 T HN 1.497 nan 8.240 nan 0.000 0.441 7 G N 2.137 110.882 108.800 -0.092 0.000 2.324 7 G HA2 0.323 4.283 3.960 -0.001 0.000 0.293 7 G HA3 0.323 4.283 3.960 -0.001 0.000 0.293 7 G C -1.691 173.170 174.900 -0.065 0.000 1.297 7 G CA -1.016 44.043 45.100 -0.068 0.000 0.853 7 G HN 0.642 nan 8.290 nan 0.000 0.535 8 K N -0.660 119.714 120.400 -0.043 0.000 2.120 8 K HA 0.578 4.898 4.320 -0.001 0.000 0.245 8 K C -0.184 176.386 176.600 -0.050 0.000 1.024 8 K CA -0.608 55.661 56.287 -0.030 0.000 0.906 8 K CB 1.529 34.025 32.500 -0.007 0.000 1.051 8 K HN 0.221 nan 8.250 nan 0.000 0.491 9 V N 2.357 122.250 119.914 -0.035 0.000 2.465 9 V HA 0.017 4.136 4.120 -0.001 0.000 0.279 9 V C 1.021 177.080 176.094 -0.058 0.000 1.045 9 V CA 0.025 62.285 62.300 -0.066 0.000 0.938 9 V CB 1.030 32.842 31.823 -0.018 0.000 0.986 9 V HN 0.771 nan 8.190 nan 0.000 0.467 10 E N 3.401 123.528 120.200 -0.122 0.000 2.099 10 E HA 0.108 4.458 4.350 -0.001 0.000 0.191 10 E C -0.492 176.147 176.600 0.065 0.000 0.962 10 E CA 0.837 57.217 56.400 -0.033 0.000 0.826 10 E CB 0.524 30.207 29.700 -0.029 0.000 0.788 10 E HN 0.816 nan 8.360 nan 0.000 0.461 11 Y N -1.231 119.055 120.300 -0.022 0.000 2.670 11 Y HA 0.533 5.082 4.550 -0.001 0.000 0.334 11 Y C -0.738 175.117 175.900 -0.075 0.000 1.185 11 Y CA -1.357 56.723 58.100 -0.032 0.000 1.053 11 Y CB 0.981 39.422 38.460 -0.031 0.000 1.298 11 Y HN -0.186 nan 8.280 nan 0.000 0.459 12 T N -0.568 114.023 114.554 0.061 0.000 2.901 12 T HA 0.748 5.098 4.350 -0.001 0.000 0.293 12 T C -1.348 173.294 174.700 -0.097 0.000 1.084 12 T CA -0.998 60.968 62.100 -0.223 0.000 1.008 12 T CB 2.381 71.007 68.868 -0.403 0.000 1.170 12 T HN 1.051 nan 8.240 nan 0.000 0.509 13 K N 0.668 120.891 120.400 -0.295 0.000 2.550 13 K HA 0.392 4.712 4.320 -0.001 0.000 0.252 13 K C -2.211 174.360 176.600 -0.049 0.000 0.943 13 K CA -0.931 55.319 56.287 -0.062 0.000 0.806 13 K CB 1.967 34.496 32.500 0.049 0.000 1.289 13 K HN 0.747 nan 8.250 nan 0.000 0.435 14 Y N 4.852 125.187 120.300 0.058 0.000 2.425 14 Y HA 0.298 4.848 4.550 -0.001 0.000 0.347 14 Y C -0.432 175.522 175.900 0.090 0.000 0.976 14 Y CA -0.298 57.928 58.100 0.210 0.000 1.190 14 Y CB 0.616 39.210 38.460 0.223 0.000 1.136 14 Y HN 0.598 nan 8.280 nan 0.000 0.517 15 N N 3.774 122.434 118.700 -0.066 0.000 2.408 15 N HA -0.023 4.717 4.740 -0.001 0.000 0.260 15 N C 0.503 175.987 175.510 -0.045 0.000 1.242 15 N CA 0.002 53.029 53.050 -0.039 0.000 0.959 15 N CB 0.765 39.203 38.487 -0.082 0.000 1.201 15 N HN 0.811 nan 8.380 nan 0.000 0.511 16 D N -0.078 120.325 120.400 0.005 0.000 2.221 16 D HA -0.190 4.450 4.640 -0.001 0.000 0.204 16 D C 0.527 176.825 176.300 -0.005 0.000 0.982 16 D CA 1.227 55.243 54.000 0.026 0.000 0.857 16 D CB -0.044 40.768 40.800 0.020 0.000 0.934 16 D HN 0.635 nan 8.370 nan 0.000 0.475 17 D N -1.531 118.841 120.400 -0.047 0.000 2.328 17 D HA 0.025 4.665 4.640 -0.001 0.000 0.226 17 D C 0.069 176.346 176.300 -0.039 0.000 1.066 17 D CA 0.167 54.151 54.000 -0.028 0.000 0.861 17 D CB -0.033 40.743 40.800 -0.040 0.000 0.912 17 D HN 0.118 nan 8.370 nan 0.000 0.521 18 D N -1.366 118.943 120.400 -0.151 0.000 2.981 18 D HA -0.150 4.490 4.640 -0.001 0.000 0.203 18 D C -0.344 175.757 176.300 -0.332 0.000 1.049 18 D CA 1.527 55.326 54.000 -0.335 0.000 1.003 18 D CB -1.876 38.813 40.800 -0.186 0.000 1.085 18 D HN 0.556 nan 8.370 nan 0.000 0.432 19 T N -2.192 112.264 114.554 -0.164 0.000 2.922 19 T HA 0.573 4.922 4.350 -0.001 0.000 0.285 19 T C -0.094 174.611 174.700 0.009 0.000 1.005 19 T CA -0.777 61.345 62.100 0.037 0.000 1.061 19 T CB 1.566 70.540 68.868 0.177 0.000 1.007 19 T HN 0.014 nan 8.240 nan 0.000 0.502 20 F N 1.418 121.349 119.950 -0.032 0.000 2.420 20 F HA 0.504 5.031 4.527 -0.000 0.000 0.342 20 F C 0.405 176.294 175.800 0.149 0.000 1.113 20 F CA -0.799 57.207 58.000 0.010 0.000 1.059 20 F CB 1.442 40.489 39.000 0.077 0.000 1.128 20 F HN 0.671 nan 8.300 nan 0.000 0.475 21 T N 5.175 119.704 114.554 -0.041 0.000 2.837 21 T HA 0.576 4.926 4.350 -0.001 0.000 0.285 21 T C -0.891 173.695 174.700 -0.190 0.000 0.984 21 T CA -0.397 61.707 62.100 0.007 0.000 1.049 21 T CB 1.325 70.215 68.868 0.037 0.000 0.947 21 T HN 0.341 nan 8.240 nan 0.000 0.472 22 V N 3.479 123.361 119.914 -0.053 0.000 2.680 22 V HA 0.585 4.705 4.120 -0.001 0.000 0.309 22 V C -0.346 175.579 176.094 -0.281 0.000 1.052 22 V CA -0.860 61.339 62.300 -0.167 0.000 0.908 22 V CB 2.169 33.974 31.823 -0.029 0.000 1.001 22 V HN 0.760 nan 8.190 nan 0.000 0.431 23 K N 3.611 123.710 120.400 -0.502 0.000 2.358 23 K HA 0.795 5.114 4.320 -0.001 0.000 0.260 23 K C -1.865 174.528 176.600 -0.346 0.000 0.956 23 K CA -0.325 55.646 56.287 -0.526 0.000 0.834 23 K CB 1.753 33.613 32.500 -1.066 0.000 1.102 23 K HN 0.439 nan 8.250 nan 0.000 0.431 24 V N 3.991 123.761 119.914 -0.241 0.000 2.733 24 V HA 0.679 4.798 4.120 -0.001 0.000 0.306 24 V C 0.441 176.447 176.094 -0.146 0.000 1.084 24 V CA 0.218 62.408 62.300 -0.182 0.000 0.905 24 V CB 1.272 32.974 31.823 -0.202 0.000 1.010 24 V HN 1.121 nan 8.190 nan 0.000 0.424 25 G N 5.080 113.817 108.800 -0.106 0.000 2.509 25 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.259 25 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.259 25 G C 0.127 174.990 174.900 -0.062 0.000 1.169 25 G CA 0.899 45.951 45.100 -0.080 0.000 0.953 25 G HN 1.318 nan 8.290 nan 0.000 0.563 26 D N -0.251 120.120 120.400 -0.049 0.000 2.469 26 D HA 0.379 5.018 4.640 -0.001 0.000 0.215 26 D C 0.568 176.856 176.300 -0.020 0.000 1.154 26 D CA 0.002 53.988 54.000 -0.024 0.000 0.832 26 D CB 0.431 41.223 40.800 -0.013 0.000 1.008 26 D HN 0.333 nan 8.370 nan 0.000 0.506 27 K N 0.640 121.011 120.400 -0.048 0.000 2.156 27 K HA 0.466 4.785 4.320 -0.001 0.000 0.250 27 K C -0.601 175.963 176.600 -0.061 0.000 0.955 27 K CA -0.528 55.734 56.287 -0.041 0.000 0.855 27 K CB 1.982 34.438 32.500 -0.073 0.000 1.101 27 K HN 0.114 nan 8.250 nan 0.000 0.434 28 E N 2.172 122.363 120.200 -0.015 0.000 2.191 28 E HA 0.437 4.786 4.350 -0.001 0.000 0.263 28 E C -0.927 175.699 176.600 0.043 0.000 0.881 28 E CA -0.444 55.949 56.400 -0.012 0.000 0.757 28 E CB 1.138 30.875 29.700 0.062 0.000 1.147 28 E HN 0.326 nan 8.360 nan 0.000 0.414 29 L N 3.344 124.598 121.223 0.052 0.000 2.303 29 L HA 0.658 4.997 4.340 -0.001 0.000 0.256 29 L C -0.633 176.453 176.870 0.360 0.000 1.034 29 L CA -1.103 53.829 54.840 0.153 0.000 0.832 29 L CB 1.285 43.351 42.059 0.012 0.000 1.403 29 L HN 0.512 nan 8.230 nan 0.000 0.419 30 F N -1.564 118.548 119.950 0.270 0.000 2.675 30 F HA 0.886 5.412 4.527 -0.002 0.000 0.324 30 F C -0.732 175.088 175.800 0.034 0.000 1.106 30 F CA -0.678 57.455 58.000 0.221 0.000 0.970 30 F CB 2.086 41.144 39.000 0.097 0.000 1.385 30 F HN 0.320 nan 8.300 nan 0.000 0.489 31 T N 0.545 114.993 114.554 -0.176 0.000 2.923 31 T HA 0.324 4.674 4.350 -0.001 0.000 0.311 31 T C -0.339 174.351 174.700 -0.016 0.000 1.183 31 T CA -0.652 61.122 62.100 -0.543 0.000 1.020 31 T CB 1.348 69.656 68.868 -0.934 0.000 1.165 31 T HN 0.724 nan 8.240 nan 0.000 0.482 32 N N 1.681 120.337 118.700 -0.072 0.000 2.405 32 N HA 0.066 4.806 4.740 -0.001 0.000 0.175 32 N C 0.254 175.830 175.510 0.110 0.000 1.051 32 N CA 0.147 53.273 53.050 0.126 0.000 0.899 32 N CB 0.292 38.837 38.487 0.097 0.000 1.000 32 N HN 0.395 nan 8.380 nan 0.000 0.451 33 R N 1.163 121.652 120.500 -0.018 0.000 2.446 33 R HA -0.067 4.273 4.340 -0.001 0.000 0.314 33 R C 0.379 176.787 176.300 0.179 0.000 1.003 33 R CA -0.073 56.026 56.100 -0.002 0.000 1.018 33 R CB 0.121 30.385 30.300 -0.060 0.000 0.945 33 R HN 0.253 nan 8.270 nan 0.000 0.419 34 W N 2.247 123.516 121.300 -0.052 0.000 2.611 34 W HA -0.055 4.606 4.660 0.001 0.000 0.251 34 W C 1.115 177.594 176.519 -0.067 0.000 1.265 34 W CA 0.173 57.487 57.345 -0.052 0.000 1.295 34 W CB -0.776 28.673 29.460 -0.018 0.000 1.129 34 W HN 0.645 nan 8.180 nan 0.000 0.630 35 N N 0.260 119.042 118.700 0.137 0.000 2.333 35 N HA -0.050 4.689 4.740 -0.001 0.000 0.178 35 N C 1.823 177.361 175.510 0.047 0.000 1.018 35 N CA 0.847 53.939 53.050 0.070 0.000 0.882 35 N CB -0.782 37.731 38.487 0.044 0.000 0.984 35 N HN 0.008 nan 8.380 nan 0.000 0.434 36 L N 0.973 122.237 121.223 0.067 0.000 2.083 36 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 36 L C 2.201 179.094 176.870 0.038 0.000 1.083 36 L CA 1.177 56.091 54.840 0.123 0.000 0.752 36 L CB -0.628 41.531 42.059 0.167 0.000 0.899 36 L HN 0.286 nan 8.230 nan 0.000 0.433 37 Q N -0.696 119.014 119.800 -0.150 0.000 2.250 37 Q HA -0.308 4.032 4.340 -0.001 0.000 0.215 37 Q C 2.251 177.950 176.000 -0.503 0.000 1.002 37 Q CA 2.208 57.598 55.803 -0.687 0.000 0.910 37 Q CB -0.225 28.178 28.738 -0.558 0.000 0.939 37 Q HN 0.359 nan 8.270 nan 0.000 0.416 38 S N -1.182 114.419 115.700 -0.166 0.000 2.502 38 S HA 0.161 4.631 4.470 -0.001 0.000 0.215 38 S C 1.550 176.161 174.600 0.019 0.000 1.009 38 S CA -0.217 57.945 58.200 -0.063 0.000 0.908 38 S CB 0.344 63.512 63.200 -0.052 0.000 0.801 38 S HN 0.217 nan 8.310 nan 0.000 0.505 39 L N 0.566 121.818 121.223 0.048 0.000 2.202 39 L HA 0.196 4.535 4.340 -0.001 0.000 0.205 39 L C 2.076 179.076 176.870 0.217 0.000 1.083 39 L CA 0.523 55.381 54.840 0.031 0.000 0.790 39 L CB -0.393 41.619 42.059 -0.078 0.000 0.942 39 L HN 0.247 nan 8.230 nan 0.000 0.452 40 L N -0.260 121.156 121.223 0.322 0.000 1.994 40 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 40 L C 2.580 179.663 176.870 0.354 0.000 1.071 40 L CA 1.059 56.146 54.840 0.412 0.000 0.745 40 L CB -0.480 41.909 42.059 0.549 0.000 0.892 40 L HN 0.225 nan 8.230 nan 0.000 0.431 41 L N -0.595 120.846 121.223 0.364 0.000 2.189 41 L HA -0.241 4.099 4.340 -0.001 0.000 0.214 41 L C 2.416 179.392 176.870 0.177 0.000 1.097 41 L CA 1.788 56.806 54.840 0.297 0.000 0.764 41 L CB -0.304 41.933 42.059 0.297 0.000 0.900 41 L HN 0.155 nan 8.230 nan 0.000 0.436 42 S N -1.002 114.780 115.700 0.136 0.000 2.439 42 S HA 0.110 4.579 4.470 -0.001 0.000 0.224 42 S C 2.074 176.736 174.600 0.103 0.000 1.029 42 S CA 0.587 58.840 58.200 0.088 0.000 0.946 42 S CB -0.281 62.941 63.200 0.038 0.000 0.797 42 S HN 0.601 nan 8.310 nan 0.000 0.504 43 A N 1.899 124.812 122.820 0.155 0.000 1.908 43 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 43 A C 2.132 179.791 177.584 0.124 0.000 1.181 43 A CA 1.812 53.954 52.037 0.174 0.000 0.627 43 A CB -0.717 18.441 19.000 0.262 0.000 0.818 43 A HN 0.567 nan 8.150 nan 0.000 0.445 44 Q N -0.396 119.480 119.800 0.128 0.000 2.046 44 Q HA -0.117 4.222 4.340 -0.001 0.000 0.200 44 Q C 1.879 177.927 176.000 0.079 0.000 0.975 44 Q CA 1.707 57.566 55.803 0.095 0.000 0.836 44 Q CB -0.273 28.528 28.738 0.105 0.000 0.896 44 Q HN 0.648 nan 8.270 nan 0.000 0.428 45 I N 0.952 121.571 120.570 0.082 0.000 2.567 45 I HA -0.194 3.976 4.170 -0.001 0.000 0.257 45 I C 1.589 177.736 176.117 0.051 0.000 1.184 45 I CA 1.589 62.927 61.300 0.063 0.000 1.451 45 I CB -0.031 38.004 38.000 0.059 0.000 1.089 45 I HN 0.405 nan 8.210 nan 0.000 0.441 46 T N -3.124 111.463 114.554 0.055 0.000 3.182 46 T HA 0.386 4.736 4.350 -0.001 0.000 0.277 46 T C 1.262 175.988 174.700 0.044 0.000 1.013 46 T CA 0.151 62.278 62.100 0.044 0.000 0.900 46 T CB 0.552 69.445 68.868 0.041 0.000 1.098 46 T HN 0.410 nan 8.240 nan 0.000 0.543 47 G N 2.166 110.993 108.800 0.046 0.000 2.225 47 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.267 47 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.267 47 G C 0.072 174.996 174.900 0.041 0.000 1.024 47 G CA 0.351 45.474 45.100 0.039 0.000 0.784 47 G HN 0.604 nan 8.290 nan 0.000 0.507 48 M N 0.381 120.017 119.600 0.060 0.000 2.240 48 M HA 0.283 4.762 4.480 -0.001 0.000 0.333 48 M C 0.676 177.005 176.300 0.049 0.000 1.110 48 M CA 0.653 55.996 55.300 0.072 0.000 1.173 48 M CB 0.597 33.276 32.600 0.131 0.000 1.458 48 M HN 0.128 nan 8.290 nan 0.000 0.458 49 T N 2.477 117.052 114.554 0.035 0.000 2.829 49 T HA 0.583 4.933 4.350 -0.001 0.000 0.282 49 T C -0.688 173.998 174.700 -0.023 0.000 0.990 49 T CA -0.730 61.368 62.100 -0.003 0.000 1.028 49 T CB 1.020 69.885 68.868 -0.006 0.000 0.951 49 T HN 0.572 nan 8.240 nan 0.000 0.460 50 V N 0.815 120.677 119.914 -0.086 0.000 2.888 50 V HA 0.830 4.950 4.120 -0.001 0.000 0.309 50 V C -0.471 175.502 176.094 -0.201 0.000 1.114 50 V CA -0.780 61.407 62.300 -0.187 0.000 0.940 50 V CB 2.078 33.736 31.823 -0.276 0.000 1.021 50 V HN 0.772 nan 8.190 nan 0.000 0.426 51 T N 5.305 119.726 114.554 -0.222 0.000 2.895 51 T HA 0.709 5.059 4.350 -0.001 0.000 0.283 51 T C -0.237 174.314 174.700 -0.248 0.000 1.014 51 T CA -0.290 61.694 62.100 -0.194 0.000 1.037 51 T CB 1.326 70.111 68.868 -0.139 0.000 1.006 51 T HN 0.692 nan 8.240 nan 0.000 0.468 52 I N 3.105 123.523 120.570 -0.254 0.000 2.437 52 I HA 0.303 4.472 4.170 -0.001 0.000 0.279 52 I C -0.157 175.838 176.117 -0.203 0.000 1.028 52 I CA -0.854 60.256 61.300 -0.317 0.000 1.142 52 I CB 1.246 38.934 38.000 -0.520 0.000 1.266 52 I HN 0.409 nan 8.210 nan 0.000 0.461 53 K N 3.983 124.311 120.400 -0.120 0.000 2.234 53 K HA 0.578 4.897 4.320 -0.001 0.000 0.282 53 K C -0.086 176.487 176.600 -0.046 0.000 1.039 53 K CA -0.231 56.012 56.287 -0.073 0.000 0.928 53 K CB 1.674 34.147 32.500 -0.045 0.000 1.039 53 K HN 0.481 nan 8.250 nan 0.000 0.470 54 T N 0.918 115.440 114.554 -0.053 0.000 2.942 54 T HA 0.190 4.540 4.350 -0.001 0.000 0.327 54 T C -0.199 174.472 174.700 -0.048 0.000 1.360 54 T CA -0.765 61.311 62.100 -0.039 0.000 1.055 54 T CB 1.127 69.970 68.868 -0.041 0.000 1.261 54 T HN 0.654 nan 8.240 nan 0.000 0.485 55 N N 1.393 120.071 118.700 -0.037 0.000 2.416 55 N HA 0.230 4.970 4.740 -0.001 0.000 0.177 55 N C 0.791 176.278 175.510 -0.038 0.000 1.036 55 N CA 0.512 53.547 53.050 -0.026 0.000 0.901 55 N CB 0.221 38.703 38.487 -0.007 0.000 0.976 55 N HN 0.624 nan 8.380 nan 0.000 0.444 56 A N 0.408 123.171 122.820 -0.094 0.000 3.175 56 A HA 0.233 4.552 4.320 -0.001 0.000 0.289 56 A C -0.289 177.036 177.584 -0.432 0.000 1.429 56 A CA -0.387 51.505 52.037 -0.242 0.000 1.155 56 A CB -0.417 18.451 19.000 -0.220 0.000 1.169 56 A HN 0.360 nan 8.150 nan 0.000 0.574 57 c N 3.367 121.824 118.600 -0.239 0.000 2.400 57 c HA 0.600 5.169 4.570 -0.001 0.000 0.457 57 c C 0.150 174.167 174.090 -0.121 0.000 1.020 57 c CA -0.207 56.013 56.329 -0.182 0.000 1.258 57 c CB -2.492 39.969 42.510 -0.082 0.000 1.532 57 c HN 0.878 nan 8.230 nan 0.000 0.537 58 H N 0.473 119.551 119.070 0.014 0.000 2.960 58 H HA 0.446 5.002 4.556 -0.001 0.000 0.323 58 H C -0.700 174.648 175.328 0.033 0.000 1.326 58 H CA -0.999 55.060 56.048 0.019 0.000 1.124 58 H CB -0.025 29.752 29.762 0.025 0.000 1.853 58 H HN 0.141 nan 8.280 nan 0.000 0.536 59 N N 0.344 119.186 118.700 0.237 0.000 2.468 59 N HA 0.288 5.028 4.740 -0.001 0.000 0.265 59 N C 0.908 176.574 175.510 0.260 0.000 1.199 59 N CA 1.765 54.920 53.050 0.176 0.000 0.928 59 N CB 1.033 39.594 38.487 0.124 0.000 1.059 59 N HN 1.047 nan 8.380 nan 0.000 0.467 60 G N 1.487 110.414 108.800 0.211 0.000 2.194 60 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.236 60 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.236 60 G C 0.567 175.663 174.900 0.327 0.000 0.987 60 G CA -0.086 45.175 45.100 0.267 0.000 0.635 60 G HN 0.838 nan 8.290 nan 0.000 0.520 61 G N 0.543 109.403 108.800 0.099 0.000 2.474 61 G HA2 0.556 4.516 3.960 -0.001 0.000 0.233 61 G HA3 0.556 4.516 3.960 -0.001 0.000 0.233 61 G C 0.705 175.625 174.900 0.034 0.000 1.278 61 G CA 0.777 45.805 45.100 -0.119 0.000 0.861 61 G HN 1.327 nan 8.290 nan 0.000 0.567 62 G N -0.257 108.479 108.800 -0.106 0.000 2.434 62 G HA2 0.764 4.723 3.960 -0.001 0.000 0.330 62 G HA3 0.764 4.723 3.960 -0.001 0.000 0.330 62 G C -0.815 173.979 174.900 -0.178 0.000 1.155 62 G CA -0.688 44.114 45.100 -0.497 0.000 0.917 62 G HN 0.999 nan 8.290 nan 0.000 0.493 63 F N -1.447 118.266 119.950 -0.394 0.000 2.643 63 F HA 0.786 5.313 4.527 0.001 0.000 0.314 63 F C 0.246 175.933 175.800 -0.189 0.000 1.096 63 F CA -1.224 56.640 58.000 -0.227 0.000 0.953 63 F CB 1.823 40.721 39.000 -0.171 0.000 1.345 63 F HN 0.270 nan 8.300 nan 0.000 0.468 64 S N -1.061 114.605 115.700 -0.057 0.000 2.651 64 S HA 0.130 4.599 4.470 -0.001 0.000 0.259 64 S C -0.460 174.143 174.600 0.005 0.000 1.073 64 S CA -0.119 57.984 58.200 -0.161 0.000 1.090 64 S CB 0.217 63.355 63.200 -0.103 0.000 1.042 64 S HN 0.737 nan 8.310 nan 0.000 0.581 65 E N 1.545 121.835 120.200 0.150 0.000 2.210 65 E HA 0.611 4.960 4.350 -0.001 0.000 0.266 65 E C -1.446 175.227 176.600 0.121 0.000 0.883 65 E CA -0.439 56.030 56.400 0.115 0.000 0.761 65 E CB 1.555 31.285 29.700 0.050 0.000 1.156 65 E HN -0.012 nan 8.360 nan 0.000 0.412 66 V N 4.521 124.459 119.914 0.040 0.000 3.130 66 V HA 0.570 4.690 4.120 -0.001 0.000 0.310 66 V C -0.433 175.512 176.094 -0.249 0.000 1.158 66 V CA -0.864 61.337 62.300 -0.165 0.000 1.029 66 V CB 2.114 33.793 31.823 -0.241 0.000 1.057 66 V HN 0.682 nan 8.190 nan 0.000 0.436 67 I N 1.804 122.127 120.570 -0.411 0.000 2.512 67 I HA 0.439 4.608 4.170 -0.001 0.000 0.287 67 I C -1.624 174.263 176.117 -0.383 0.000 1.069 67 I CA -0.155 61.016 61.300 -0.215 0.000 1.056 67 I CB 2.070 40.001 38.000 -0.116 0.000 1.229 67 I HN 0.426 nan 8.210 nan 0.000 0.429 68 F N 5.567 125.525 119.950 0.013 0.000 2.391 68 F HA 0.494 5.020 4.527 -0.001 0.000 0.359 68 F C 0.896 176.700 175.800 0.006 0.000 1.122 68 F CA -0.567 57.441 58.000 0.012 0.000 1.120 68 F CB 0.780 39.792 39.000 0.020 0.000 1.142 68 F HN 0.317 nan 8.300 nan 0.000 0.483 69 R N 0.000 120.555 120.500 0.092 0.000 2.786 69 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 69 R CA 0.000 56.141 56.100 0.068 0.000 0.921 69 R CB 0.000 30.312 30.300 0.021 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535