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 1b41_1_B DATA FIRST_RESID 1 DATA SEQUENCE TMcYSHTTTS RAILTNcGEN ScYRKSRRHP PKMVLGRGcG cPPGDDNLEV DATA SEQUENCE KccTSPDKcN Y 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 0.000 174.671 174.700 -0.049 0.000 1.109 1 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 1 T CB 0.000 68.850 68.868 -0.029 0.000 0.612 2 M N 2.156 121.714 119.600 -0.071 0.000 2.151 2 M HA 0.417 4.897 4.480 0.000 0.000 0.349 2 M C -0.338 175.865 176.300 -0.162 0.000 1.284 2 M CA -0.353 54.887 55.300 -0.100 0.000 1.173 2 M CB -0.628 31.911 32.600 -0.101 0.000 1.469 2 M HN 0.744 nan 8.290 nan 0.000 0.439 3 c N 2.533 121.042 118.600 -0.151 0.000 2.710 3 c HA 0.647 5.217 4.570 0.000 0.000 0.367 3 c C 0.057 174.032 174.090 -0.191 0.000 1.315 3 c CA -0.709 55.501 56.329 -0.199 0.000 1.764 3 c CB 1.705 44.156 42.510 -0.098 0.000 2.182 3 c HN 0.660 nan 8.230 nan 0.000 0.491 4 Y N 0.665 120.952 120.300 -0.023 0.000 2.316 4 Y HA 0.510 5.060 4.550 0.000 0.000 0.324 4 Y C 0.742 176.592 175.900 -0.084 0.000 1.267 4 Y CA 0.151 58.245 58.100 -0.009 0.000 1.311 4 Y CB 0.893 39.378 38.460 0.042 0.000 1.267 4 Y HN 0.583 nan 8.280 nan 0.000 0.516 5 S N 1.385 117.185 115.700 0.167 0.000 2.543 5 S HA 0.709 5.179 4.470 0.000 0.000 0.271 5 S C -1.738 172.918 174.600 0.093 0.000 1.148 5 S CA -0.450 57.752 58.200 0.004 0.000 0.914 5 S CB 0.453 63.662 63.200 0.015 0.000 1.096 5 S HN 0.960 nan 8.310 nan 0.000 0.471 6 H N -0.713 118.342 119.070 -0.025 0.000 2.883 6 H HA 0.568 5.124 4.556 0.000 0.000 0.266 6 H C -0.608 174.719 175.328 -0.001 0.000 1.446 6 H CA -0.348 55.692 56.048 -0.014 0.000 1.179 6 H CB 0.261 30.003 29.762 -0.033 0.000 1.806 6 H HN 0.651 nan 8.280 nan 0.000 0.467 7 T N -2.786 111.907 114.554 0.232 0.000 2.768 7 T HA 0.348 4.698 4.350 0.000 0.000 0.268 7 T C 1.140 175.984 174.700 0.240 0.000 0.969 7 T CA -0.045 62.150 62.100 0.158 0.000 1.008 7 T CB 0.823 69.746 68.868 0.091 0.000 1.371 7 T HN 1.093 nan 8.240 nan 0.000 0.587 8 T N -1.493 113.136 114.554 0.125 0.000 3.035 8 T HA 0.033 4.383 4.350 0.000 0.000 0.268 8 T C 1.523 176.254 174.700 0.052 0.000 1.109 8 T CA 1.282 63.436 62.100 0.090 0.000 1.119 8 T CB -0.910 67.992 68.868 0.056 0.000 0.900 8 T HN 0.934 nan 8.240 nan 0.000 0.503 9 T N -0.451 114.134 114.554 0.051 0.000 3.252 9 T HA 0.452 4.802 4.350 0.000 0.000 0.286 9 T C 0.261 174.970 174.700 0.016 0.000 1.013 9 T CA -0.178 61.935 62.100 0.022 0.000 0.914 9 T CB -0.110 68.770 68.868 0.019 0.000 1.131 9 T HN 0.488 nan 8.240 nan 0.000 0.529 10 S N 0.895 116.612 115.700 0.028 0.000 2.570 10 S HA 0.818 5.288 4.470 0.000 0.000 0.286 10 S C -0.818 173.756 174.600 -0.044 0.000 1.099 10 S CA -1.239 56.971 58.200 0.016 0.000 0.913 10 S CB 1.750 64.985 63.200 0.058 0.000 1.085 10 S HN 0.332 nan 8.310 nan 0.000 0.480 11 R N 1.475 121.943 120.500 -0.053 0.000 2.438 11 R HA 0.686 5.026 4.340 0.000 0.000 0.287 11 R C 0.350 176.598 176.300 -0.087 0.000 1.077 11 R CA -0.177 55.857 56.100 -0.111 0.000 1.034 11 R CB -0.641 29.620 30.300 -0.065 0.000 0.993 11 R HN 0.865 nan 8.270 nan 0.000 0.459 12 A N 4.225 126.920 122.820 -0.208 0.000 2.546 12 A HA 0.385 4.705 4.320 0.000 0.000 0.243 12 A C 0.387 178.009 177.584 0.063 0.000 1.063 12 A CA -0.222 51.782 52.037 -0.054 0.000 0.757 12 A CB -0.571 18.293 19.000 -0.226 0.000 0.991 12 A HN 0.843 nan 8.150 nan 0.000 0.503 13 I N -0.068 120.604 120.570 0.170 0.000 3.042 13 I HA 0.627 4.797 4.170 0.000 0.000 0.310 13 I C -0.845 175.412 176.117 0.233 0.000 1.117 13 I CA -1.362 60.041 61.300 0.172 0.000 1.003 13 I CB 1.304 39.364 38.000 0.100 0.000 1.228 13 I HN 0.318 nan 8.210 nan 0.000 0.443 14 L N 1.811 123.128 121.223 0.156 0.000 2.418 14 L HA 0.561 4.901 4.340 0.000 0.000 0.265 14 L C 0.248 177.134 176.870 0.027 0.000 1.143 14 L CA 0.518 55.392 54.840 0.057 0.000 0.809 14 L CB 1.176 43.232 42.059 -0.006 0.000 1.124 14 L HN 0.945 nan 8.230 nan 0.000 0.456 15 T N 2.302 116.849 114.554 -0.012 0.000 2.889 15 T HA 0.265 4.615 4.350 0.000 0.000 0.315 15 T C -0.794 173.890 174.700 -0.028 0.000 1.291 15 T CA -0.712 61.383 62.100 -0.008 0.000 1.028 15 T CB 1.338 70.209 68.868 0.005 0.000 1.235 15 T HN 0.578 nan 8.240 nan 0.000 0.491 16 N N 2.706 121.396 118.700 -0.017 0.000 2.500 16 N HA 0.220 4.960 4.740 0.000 0.000 0.236 16 N C 0.929 176.432 175.510 -0.012 0.000 1.022 16 N CA -0.310 52.728 53.050 -0.021 0.000 0.935 16 N CB 0.504 38.982 38.487 -0.015 0.000 1.147 16 N HN 0.634 nan 8.380 nan 0.000 0.512 17 c N 2.304 120.895 118.600 -0.015 0.000 2.464 17 c HA 0.218 4.788 4.570 0.000 0.000 0.278 17 c C 1.673 175.763 174.090 0.001 0.000 1.375 17 c CA 0.774 57.102 56.329 -0.002 0.000 1.761 17 c CB -1.425 41.085 42.510 -0.001 0.000 1.944 17 c HN 0.933 nan 8.230 nan 0.000 0.509 18 G N 0.678 109.474 108.800 -0.006 0.000 2.514 18 G HA2 -0.240 3.720 3.960 0.000 0.000 0.265 18 G HA3 -0.240 3.720 3.960 0.000 0.000 0.265 18 G C 0.581 175.480 174.900 -0.001 0.000 1.150 18 G CA 0.422 45.520 45.100 -0.004 0.000 0.959 18 G HN 0.288 nan 8.290 nan 0.000 0.556 19 E N 1.940 122.141 120.200 0.002 0.000 2.371 19 E HA 0.022 4.372 4.350 0.000 0.000 0.194 19 E C 1.314 177.919 176.600 0.008 0.000 1.012 19 E CA 0.264 56.666 56.400 0.004 0.000 0.860 19 E CB -0.267 29.435 29.700 0.003 0.000 0.811 19 E HN 0.486 nan 8.360 nan 0.000 0.502 20 N N 1.457 120.165 118.700 0.013 0.000 2.326 20 N HA 0.008 4.748 4.740 0.000 0.000 0.239 20 N C 0.630 176.156 175.510 0.026 0.000 1.301 20 N CA 0.202 53.266 53.050 0.022 0.000 0.909 20 N CB 0.604 39.109 38.487 0.030 0.000 1.156 20 N HN -0.037 nan 8.380 nan 0.000 0.462 21 S N -0.732 114.991 115.700 0.038 0.000 2.666 21 S HA 0.594 5.064 4.470 0.000 0.000 0.279 21 S C 0.108 174.751 174.600 0.071 0.000 1.149 21 S CA -0.675 57.552 58.200 0.045 0.000 1.020 21 S CB 0.664 63.892 63.200 0.048 0.000 1.127 21 S HN 0.638 nan 8.310 nan 0.000 0.537 22 c N 0.037 118.683 118.600 0.078 0.000 2.973 22 c HA 0.924 5.494 4.570 0.000 0.000 0.329 22 c C -0.952 173.238 174.090 0.166 0.000 1.327 22 c CA -0.837 55.542 56.329 0.084 0.000 1.632 22 c CB 0.785 43.300 42.510 0.008 0.000 2.098 22 c HN 0.984 nan 8.230 nan 0.000 0.469 23 Y N -0.912 119.394 120.300 0.010 0.000 2.615 23 Y HA 0.800 5.350 4.550 0.000 0.000 0.341 23 Y C -0.713 175.189 175.900 0.003 0.000 1.089 23 Y CA -1.270 56.832 58.100 0.004 0.000 1.049 23 Y CB 1.127 39.580 38.460 -0.012 0.000 1.296 23 Y HN 0.656 nan 8.280 nan 0.000 0.470 24 R N 2.744 123.349 120.500 0.176 0.000 2.521 24 R HA 0.381 4.721 4.340 0.000 0.000 0.295 24 R C -1.654 174.737 176.300 0.150 0.000 1.183 24 R CA -0.632 55.512 56.100 0.073 0.000 0.957 24 R CB 0.950 31.280 30.300 0.050 0.000 1.171 24 R HN 0.847 nan 8.270 nan 0.000 0.494 25 K N 2.360 122.875 120.400 0.192 0.000 2.276 25 K HA 0.240 4.560 4.320 0.000 0.000 0.285 25 K C -0.536 176.103 176.600 0.066 0.000 1.062 25 K CA -0.090 56.279 56.287 0.137 0.000 0.918 25 K CB 1.446 34.043 32.500 0.163 0.000 1.055 25 K HN 0.704 nan 8.250 nan 0.000 0.477 26 S N 2.306 118.027 115.700 0.035 0.000 2.697 26 S HA 0.423 4.893 4.470 0.000 0.000 0.289 26 S C -0.667 173.932 174.600 -0.002 0.000 1.149 26 S CA -1.160 57.049 58.200 0.015 0.000 0.850 26 S CB 1.641 64.841 63.200 0.001 0.000 1.151 26 S HN 0.640 nan 8.310 nan 0.000 0.491 27 R N 0.286 120.782 120.500 -0.007 0.000 2.438 27 R HA 0.336 4.676 4.340 0.000 0.000 0.287 27 R C 1.553 177.820 176.300 -0.055 0.000 1.077 27 R CA -0.457 55.635 56.100 -0.014 0.000 1.034 27 R CB 0.561 30.865 30.300 0.007 0.000 0.993 27 R HN 0.869 nan 8.270 nan 0.000 0.459 28 R N 2.249 122.679 120.500 -0.117 0.000 2.070 28 R HA -0.107 4.233 4.340 0.000 0.000 0.232 28 R C -0.003 176.092 176.300 -0.341 0.000 1.138 28 R CA 1.517 57.453 56.100 -0.273 0.000 0.936 28 R CB -0.112 29.924 30.300 -0.440 0.000 0.839 28 R HN 0.701 nan 8.270 nan 0.000 0.429 29 H N 0.300 119.373 119.070 0.005 0.000 2.496 29 H HA 0.296 4.852 4.556 0.000 0.000 0.342 29 H C -2.225 173.104 175.328 0.002 0.000 1.170 29 H CA -2.337 53.713 56.048 0.004 0.000 1.274 29 H CB 0.856 30.620 29.762 0.003 0.000 1.538 29 H HN 0.195 nan 8.280 nan 0.000 0.542 30 P HA 0.035 nan 4.420 nan 0.000 0.268 30 P C -2.436 174.900 177.300 0.059 0.000 1.205 30 P CA -1.062 62.076 63.100 0.064 0.000 0.771 30 P CB -0.031 31.699 31.700 0.049 0.000 0.858 31 P HA 0.200 nan 4.420 nan 0.000 0.271 31 P C -0.118 177.193 177.300 0.018 0.000 1.220 31 P CA 0.030 63.143 63.100 0.020 0.000 0.768 31 P CB 0.307 32.014 31.700 0.011 0.000 0.848 32 K N 3.286 123.691 120.400 0.008 0.000 3.001 32 K HA 0.204 4.524 4.320 0.000 0.000 0.257 32 K C 0.029 176.623 176.600 -0.010 0.000 1.290 32 K CA -0.333 55.952 56.287 -0.003 0.000 1.252 32 K CB -0.117 32.378 32.500 -0.009 0.000 1.656 32 K HN 0.391 nan 8.250 nan 0.000 0.351 33 M N 1.334 120.931 119.600 -0.006 0.000 2.251 33 M HA -0.003 4.477 4.480 0.000 0.000 0.343 33 M C 0.326 176.623 176.300 -0.004 0.000 1.245 33 M CA 0.118 55.412 55.300 -0.010 0.000 1.061 33 M CB -0.147 32.451 32.600 -0.004 0.000 1.723 33 M HN -0.063 nan 8.290 nan 0.000 0.449 34 V N 5.362 125.270 119.914 -0.011 0.000 2.508 34 V HA -0.018 4.102 4.120 0.000 0.000 0.281 34 V C 1.188 177.324 176.094 0.070 0.000 1.041 34 V CA -0.171 62.141 62.300 0.020 0.000 1.016 34 V CB 0.873 32.698 31.823 0.003 0.000 0.984 34 V HN 0.689 nan 8.190 nan 0.000 0.478 35 L N 3.997 125.270 121.223 0.083 0.000 2.590 35 L HA 0.558 4.898 4.340 0.000 0.000 0.227 35 L C 0.941 177.883 176.870 0.119 0.000 1.099 35 L CA 0.889 55.786 54.840 0.095 0.000 0.872 35 L CB -0.231 41.863 42.059 0.058 0.000 1.088 35 L HN 0.908 nan 8.230 nan 0.000 0.479 36 G N -0.533 108.300 108.800 0.055 0.000 2.386 36 G HA2 0.421 4.381 3.960 0.000 0.000 0.302 36 G HA3 0.421 4.381 3.960 0.000 0.000 0.302 36 G C -1.208 173.423 174.900 -0.449 0.000 1.629 36 G CA -0.961 43.958 45.100 -0.303 0.000 0.917 36 G HN -0.042 nan 8.290 nan 0.000 0.676 37 R N -0.484 119.466 120.500 -0.916 0.000 2.867 37 R HA 0.924 5.264 4.340 0.000 0.000 0.268 37 R C 0.288 175.997 176.300 -0.985 0.000 1.014 37 R CA -0.192 55.390 56.100 -0.863 0.000 0.946 37 R CB 2.386 32.428 30.300 -0.430 0.000 1.208 37 R HN 1.615 nan 8.270 nan 0.000 0.477 38 G N -0.149 107.918 108.800 -1.223 0.000 2.360 38 G HA2 0.246 4.206 3.960 0.000 0.000 0.276 38 G HA3 0.246 4.206 3.960 0.000 0.000 0.276 38 G C -1.395 173.330 174.900 -0.292 0.000 1.256 38 G CA -0.726 44.014 45.100 -0.599 0.000 0.890 38 G HN 0.625 nan 8.290 nan 0.000 0.486 39 c N 0.414 119.069 118.600 0.091 0.000 2.364 39 c HA 0.970 5.540 4.570 0.000 0.000 0.356 39 c C 1.133 175.405 174.090 0.304 0.000 1.201 39 c CA 0.976 57.401 56.329 0.159 0.000 2.227 39 c CB 0.082 42.642 42.510 0.085 0.000 2.387 39 c HN 2.419 nan 8.230 nan 0.000 0.546 40 G N 0.260 109.182 108.800 0.204 0.000 2.631 40 G HA2 -0.007 3.953 3.960 0.000 0.000 0.504 40 G HA3 -0.007 3.953 3.960 0.000 0.000 0.504 40 G C -0.827 174.144 174.900 0.119 0.000 1.306 40 G CA -0.116 45.057 45.100 0.123 0.000 0.897 40 G HN 1.261 nan 8.290 nan 0.000 0.520 41 c N 3.160 121.759 118.600 -0.001 0.000 3.164 41 c HA 0.678 5.248 4.570 0.000 0.000 0.250 41 c C -1.473 172.548 174.090 -0.114 0.000 1.151 41 c CA -0.749 55.561 56.329 -0.032 0.000 1.449 41 c CB -0.502 42.012 42.510 0.007 0.000 1.825 41 c HN 0.838 nan 8.230 nan 0.000 0.478 42 P HA 0.449 nan 4.420 nan 0.000 0.279 42 P C -2.655 174.549 177.300 -0.160 0.000 1.252 42 P CA -0.933 62.025 63.100 -0.235 0.000 0.811 42 P CB 0.649 32.110 31.700 -0.398 0.000 1.035 43 P HA 0.173 nan 4.420 nan 0.000 0.272 43 P C 0.181 177.436 177.300 -0.075 0.000 1.223 43 P CA 0.159 63.214 63.100 -0.076 0.000 0.784 43 P CB 0.754 32.420 31.700 -0.058 0.000 0.923 44 G N 0.339 109.108 108.800 -0.052 0.000 2.990 44 G HA2 0.521 4.481 3.960 0.000 0.000 0.208 44 G HA3 0.521 4.481 3.960 0.000 0.000 0.208 44 G C -0.939 173.943 174.900 -0.030 0.000 1.334 44 G CA -0.075 45.000 45.100 -0.042 0.000 1.024 44 G HN 0.579 nan 8.290 nan 0.000 0.574 45 D N -3.231 117.154 120.400 -0.024 0.000 2.992 45 D HA 0.117 4.757 4.640 0.000 0.000 0.349 45 D C 0.275 176.570 176.300 -0.008 0.000 1.393 45 D CA -0.476 53.516 54.000 -0.013 0.000 0.887 45 D CB 0.826 41.621 40.800 -0.009 0.000 1.447 45 D HN 0.153 nan 8.370 nan 0.000 0.524 46 D N -0.245 120.162 120.400 0.011 0.000 2.123 46 D HA -0.124 4.516 4.640 0.000 0.000 0.196 46 D C 1.083 177.406 176.300 0.037 0.000 0.992 46 D CA 1.196 55.218 54.000 0.038 0.000 0.833 46 D CB 0.093 40.928 40.800 0.057 0.000 0.954 46 D HN 0.271 nan 8.370 nan 0.000 0.455 47 N N -0.169 118.547 118.700 0.027 0.000 2.325 47 N HA 0.075 4.815 4.740 0.000 0.000 0.182 47 N C 0.208 175.710 175.510 -0.014 0.000 1.088 47 N CA 0.064 53.128 53.050 0.024 0.000 0.879 47 N CB 1.298 39.809 38.487 0.041 0.000 0.983 47 N HN 0.185 nan 8.380 nan 0.000 0.471 48 L N 1.707 122.917 121.223 -0.021 0.000 2.294 48 L HA 0.315 4.655 4.340 0.000 0.000 0.283 48 L C 0.161 177.009 176.870 -0.036 0.000 1.015 48 L CA -0.422 54.404 54.840 -0.024 0.000 0.831 48 L CB 1.726 43.775 42.059 -0.017 0.000 1.217 48 L HN -0.021 nan 8.230 nan 0.000 0.420 49 E N 3.583 123.760 120.200 -0.039 0.000 2.197 49 E HA 0.511 4.861 4.350 0.000 0.000 0.281 49 E C -1.496 175.101 176.600 -0.005 0.000 0.995 49 E CA -0.644 55.734 56.400 -0.037 0.000 0.808 49 E CB 1.823 31.489 29.700 -0.057 0.000 1.093 49 E HN 0.298 nan 8.360 nan 0.000 0.394 50 V N 4.931 124.845 119.914 0.001 0.000 2.487 50 V HA 0.364 4.484 4.120 0.000 0.000 0.298 50 V C -0.520 175.599 176.094 0.041 0.000 1.028 50 V CA -0.859 61.459 62.300 0.031 0.000 0.860 50 V CB 1.598 33.417 31.823 -0.008 0.000 0.991 50 V HN 0.653 nan 8.190 nan 0.000 0.427 51 K N 3.516 123.960 120.400 0.074 0.000 2.323 51 K HA 0.692 5.012 4.320 0.000 0.000 0.259 51 K C -1.093 175.564 176.600 0.094 0.000 0.947 51 K CA -0.400 55.926 56.287 0.066 0.000 0.819 51 K CB 1.820 34.354 32.500 0.057 0.000 1.109 51 K HN 0.666 nan 8.250 nan 0.000 0.429 52 c N 1.480 120.126 118.600 0.075 0.000 2.407 52 c HA 0.754 5.324 4.570 0.000 0.000 0.366 52 c C 0.277 174.404 174.090 0.062 0.000 1.213 52 c CA -0.587 55.793 56.329 0.084 0.000 2.011 52 c CB 0.325 42.877 42.510 0.069 0.000 2.306 52 c HN 1.094 nan 8.230 nan 0.000 0.527 53 c N -0.231 118.404 118.600 0.058 0.000 3.259 53 c HA 0.885 5.455 4.570 0.000 0.000 0.344 53 c C 0.420 174.528 174.090 0.030 0.000 1.401 53 c CA 0.295 56.648 56.329 0.040 0.000 1.219 53 c CB 0.874 43.409 42.510 0.042 0.000 1.521 53 c HN 1.045 nan 8.230 nan 0.000 0.455 54 T N -3.041 111.524 114.554 0.018 0.000 3.601 54 T HA 0.165 4.515 4.350 0.000 0.000 0.242 54 T C 1.494 176.193 174.700 -0.001 0.000 0.958 54 T CA 1.065 63.170 62.100 0.009 0.000 1.120 54 T CB -0.845 68.029 68.868 0.010 0.000 1.154 54 T HN 0.813 nan 8.240 nan 0.000 0.375 55 S N 3.491 119.191 115.700 -0.000 0.000 2.392 55 S HA -0.042 4.428 4.470 0.000 0.000 0.225 55 S C -0.457 174.135 174.600 -0.013 0.000 1.041 55 S CA 2.295 60.491 58.200 -0.006 0.000 1.100 55 S CB -1.603 61.596 63.200 -0.003 0.000 1.029 55 S HN 0.513 nan 8.310 nan 0.000 0.424 56 P HA -0.155 nan 4.420 nan 0.000 0.220 56 P C -0.078 177.199 177.300 -0.038 0.000 1.155 56 P CA 1.588 64.675 63.100 -0.021 0.000 0.880 56 P CB -0.233 31.459 31.700 -0.012 0.000 0.790 57 D N -1.277 119.097 120.400 -0.043 0.000 4.736 57 D HA -0.194 4.446 4.640 0.000 0.000 0.234 57 D C 0.167 176.401 176.300 -0.109 0.000 1.210 57 D CA 1.278 55.236 54.000 -0.069 0.000 1.126 57 D CB -0.678 40.084 40.800 -0.063 0.000 0.669 57 D HN 0.403 nan 8.370 nan 0.000 0.319 58 K N 2.038 122.346 120.400 -0.153 0.000 3.399 58 K HA -0.270 4.050 4.320 0.000 0.000 0.298 58 K C 1.308 177.853 176.600 -0.091 0.000 1.326 58 K CA 1.587 57.708 56.287 -0.277 0.000 0.874 58 K CB -2.327 29.975 32.500 -0.329 0.000 1.403 58 K HN 0.647 nan 8.250 nan 0.000 0.492 59 c N 0.018 118.605 118.600 -0.022 0.000 2.464 59 c HA 0.061 4.631 4.570 0.000 0.000 0.278 59 c C 1.930 176.101 174.090 0.136 0.000 1.375 59 c CA 0.467 56.827 56.329 0.051 0.000 1.761 59 c CB -1.117 41.408 42.510 0.026 0.000 1.944 59 c HN 0.654 nan 8.230 nan 0.000 0.509 60 N N 0.668 119.447 118.700 0.132 0.000 2.627 60 N HA -0.126 4.614 4.740 0.000 0.000 0.196 60 N C 0.272 175.941 175.510 0.264 0.000 1.268 60 N CA 0.144 53.283 53.050 0.149 0.000 0.904 60 N CB -0.884 37.636 38.487 0.055 0.000 1.016 60 N HN 0.801 nan 8.380 nan 0.000 0.448 61 Y N 0.000 120.439 120.300 0.231 0.000 2.660 61 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 61 Y CA 0.000 58.237 58.100 0.228 0.000 1.940 61 Y CB 0.000 38.672 38.460 0.353 0.000 1.050 61 Y HN 0.000 nan 8.280 nan 0.000 0.758