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 1cdt_1_B DATA FIRST_RESID 1 DATA SEQUENCE LKcNKLIPIA YKTcPEGKNL cYKMMLASKK MVPVKRGcIN VcPKNSALVK DATA SEQUENCE YVccSTDRcN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.889 176.870 0.032 0.000 1.165 1 L CA 0.000 54.852 54.840 0.019 0.000 0.813 1 L CB 0.000 42.066 42.059 0.011 0.000 0.961 2 K N 0.426 120.834 120.400 0.013 0.000 2.185 2 K HA 0.740 5.057 4.320 -0.004 0.000 0.269 2 K C -1.457 175.152 176.600 0.015 0.000 0.987 2 K CA -0.087 56.220 56.287 0.033 0.000 0.865 2 K CB 1.579 34.045 32.500 -0.056 0.000 1.090 2 K HN 0.641 nan 8.250 nan 0.000 0.450 3 c N 2.657 121.297 118.600 0.067 0.000 2.626 3 c HA 0.442 5.010 4.570 -0.004 0.000 0.310 3 c C -0.464 173.673 174.090 0.079 0.000 1.191 3 c CA -1.431 54.918 56.329 0.034 0.000 1.517 3 c CB 1.298 43.812 42.510 0.006 0.000 2.102 3 c HN 0.787 nan 8.230 nan 0.000 0.479 4 N N 1.742 120.464 118.700 0.036 0.000 2.508 4 N HA 0.299 5.037 4.740 -0.004 0.000 0.264 4 N C -0.048 175.456 175.510 -0.009 0.000 1.216 4 N CA 0.175 53.256 53.050 0.051 0.000 0.943 4 N CB 0.649 39.140 38.487 0.007 0.000 1.113 4 N HN 0.591 nan 8.380 nan 0.000 0.447 5 K N 0.683 121.085 120.400 0.004 0.000 2.240 5 K HA 0.225 4.542 4.320 -0.004 0.000 0.237 5 K C 1.219 177.799 176.600 -0.032 0.000 1.027 5 K CA -0.850 55.422 56.287 -0.025 0.000 0.937 5 K CB 0.698 33.189 32.500 -0.016 0.000 1.171 5 K HN 0.128 nan 8.250 nan 0.000 0.479 6 L N 1.125 122.329 121.223 -0.031 0.000 1.976 6 L HA -0.152 4.186 4.340 -0.004 0.000 0.223 6 L C 0.495 177.355 176.870 -0.017 0.000 1.081 6 L CA 1.942 56.767 54.840 -0.025 0.000 0.784 6 L CB -0.211 41.840 42.059 -0.013 0.000 0.896 6 L HN 0.446 nan 8.230 nan 0.000 0.438 7 I N 1.494 122.057 120.570 -0.011 0.000 2.322 7 I HA 0.162 4.330 4.170 -0.004 0.000 0.292 7 I C -1.726 174.393 176.117 0.003 0.000 1.060 7 I CA -2.224 59.073 61.300 -0.005 0.000 1.309 7 I CB -0.035 37.962 38.000 -0.004 0.000 1.415 7 I HN 0.210 nan 8.210 nan 0.000 0.492 8 P HA 0.079 nan 4.420 nan 0.000 0.259 8 P C 1.206 178.538 177.300 0.054 0.000 1.480 8 P CA 0.411 63.527 63.100 0.027 0.000 0.842 8 P CB -0.295 31.412 31.700 0.011 0.000 1.513 9 I N -4.751 115.846 120.570 0.045 0.000 3.793 9 I HA 0.457 4.624 4.170 -0.004 0.000 0.315 9 I C 0.463 176.627 176.117 0.079 0.000 1.275 9 I CA -0.393 60.943 61.300 0.059 0.000 1.214 9 I CB 0.058 38.076 38.000 0.030 0.000 1.018 9 I HN -0.181 nan 8.210 nan 0.000 0.439 10 A N 1.274 124.131 122.820 0.063 0.000 2.413 10 A HA 0.805 5.123 4.320 -0.004 0.000 0.307 10 A C -1.224 176.403 177.584 0.072 0.000 1.087 10 A CA -0.477 51.546 52.037 -0.024 0.000 0.750 10 A CB 1.230 20.183 19.000 -0.079 0.000 1.296 10 A HN 0.430 nan 8.150 nan 0.000 0.423 11 Y N -0.613 119.677 120.300 -0.018 0.000 2.597 11 Y HA 0.753 5.300 4.550 -0.004 0.000 0.340 11 Y C -0.562 175.329 175.900 -0.015 0.000 1.097 11 Y CA -1.157 56.930 58.100 -0.021 0.000 1.037 11 Y CB 1.271 39.719 38.460 -0.019 0.000 1.305 11 Y HN 0.847 nan 8.280 nan 0.000 0.463 12 K N 0.061 120.538 120.400 0.128 0.000 2.306 12 K HA 0.749 5.067 4.320 -0.004 0.000 0.236 12 K C -1.069 175.617 176.600 0.143 0.000 1.013 12 K CA -0.719 55.605 56.287 0.062 0.000 0.857 12 K CB 2.242 34.759 32.500 0.028 0.000 1.214 12 K HN 0.884 nan 8.250 nan 0.000 0.449 13 T N -0.257 114.354 114.554 0.094 0.000 2.895 13 T HA 0.428 4.776 4.350 -0.004 0.000 0.283 13 T C -0.548 174.187 174.700 0.059 0.000 1.014 13 T CA -0.653 61.501 62.100 0.090 0.000 1.037 13 T CB 0.438 69.356 68.868 0.082 0.000 1.006 13 T HN 0.650 nan 8.240 nan 0.000 0.468 14 c N 6.434 125.065 118.600 0.052 0.000 2.350 14 c HA 0.633 5.201 4.570 -0.004 0.000 0.348 14 c C -1.657 172.455 174.090 0.036 0.000 1.260 14 c CA -1.229 55.127 56.329 0.045 0.000 1.966 14 c CB 0.342 42.881 42.510 0.048 0.000 2.380 14 c HN 0.807 nan 8.230 nan 0.000 0.535 15 P HA 0.100 nan 4.420 nan 0.000 0.270 15 P C -0.320 176.995 177.300 0.024 0.000 1.227 15 P CA 0.108 63.224 63.100 0.026 0.000 0.788 15 P CB 0.496 32.211 31.700 0.025 0.000 0.926 16 E N -0.337 119.874 120.200 0.018 0.000 2.413 16 E HA 0.288 4.636 4.350 -0.004 0.000 0.263 16 E C 1.109 177.718 176.600 0.015 0.000 1.015 16 E CA 0.652 57.061 56.400 0.016 0.000 0.916 16 E CB -0.230 29.477 29.700 0.012 0.000 0.947 16 E HN 0.790 nan 8.360 nan 0.000 0.440 17 G N 2.444 111.252 108.800 0.014 0.000 2.176 17 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.253 17 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.253 17 G C 0.144 175.054 174.900 0.016 0.000 0.979 17 G CA 0.117 45.224 45.100 0.011 0.000 0.641 17 G HN 0.351 nan 8.290 nan 0.000 0.530 18 K N 1.130 121.545 120.400 0.025 0.000 2.499 18 K HA 0.419 4.737 4.320 -0.004 0.000 0.215 18 K C 0.920 177.543 176.600 0.038 0.000 1.041 18 K CA 0.062 56.373 56.287 0.039 0.000 1.031 18 K CB -0.142 32.387 32.500 0.049 0.000 1.479 18 K HN 0.574 nan 8.250 nan 0.000 0.518 19 N N 1.267 119.987 118.700 0.034 0.000 2.236 19 N HA 0.068 4.806 4.740 -0.004 0.000 0.196 19 N C -0.274 175.259 175.510 0.037 0.000 1.114 19 N CA -0.289 52.779 53.050 0.029 0.000 0.859 19 N CB 0.500 38.998 38.487 0.019 0.000 0.982 19 N HN 0.056 nan 8.380 nan 0.000 0.493 20 L N 0.684 121.939 121.223 0.054 0.000 2.323 20 L HA 0.497 4.835 4.340 -0.004 0.000 0.265 20 L C -0.815 176.123 176.870 0.113 0.000 1.012 20 L CA -0.782 54.102 54.840 0.074 0.000 0.820 20 L CB 2.141 44.245 42.059 0.075 0.000 1.334 20 L HN 0.094 nan 8.230 nan 0.000 0.427 21 c N 1.091 119.759 118.600 0.113 0.000 2.562 21 c HA 0.895 5.463 4.570 -0.004 0.000 0.332 21 c C -0.934 173.269 174.090 0.189 0.000 1.201 21 c CA -0.658 55.730 56.329 0.097 0.000 1.803 21 c CB 1.312 43.838 42.510 0.027 0.000 2.328 21 c HN 0.750 nan 8.230 nan 0.000 0.500 22 Y N -0.577 119.755 120.300 0.053 0.000 2.677 22 Y HA 0.657 5.206 4.550 -0.002 0.000 0.334 22 Y C -1.323 174.623 175.900 0.076 0.000 1.196 22 Y CA -1.068 57.078 58.100 0.076 0.000 1.059 22 Y CB 0.870 39.396 38.460 0.111 0.000 1.315 22 Y HN 0.495 nan 8.280 nan 0.000 0.455 23 K N 2.569 123.087 120.400 0.198 0.000 2.328 23 K HA 0.645 4.963 4.320 -0.004 0.000 0.246 23 K C -1.726 175.042 176.600 0.281 0.000 0.955 23 K CA -1.210 55.125 56.287 0.080 0.000 0.817 23 K CB 2.284 34.806 32.500 0.036 0.000 1.208 23 K HN 0.997 nan 8.250 nan 0.000 0.432 24 M N 4.248 123.923 119.600 0.126 0.000 2.090 24 M HA 0.368 4.845 4.480 -0.004 0.000 0.277 24 M C -1.925 174.317 176.300 -0.097 0.000 0.935 24 M CA -0.327 54.949 55.300 -0.040 0.000 0.966 24 M CB 1.051 33.702 32.600 0.086 0.000 1.635 24 M HN 0.529 nan 8.290 nan 0.000 0.446 25 M N 4.326 123.828 119.600 -0.163 0.000 2.602 25 M HA 0.556 5.034 4.480 -0.004 0.000 0.312 25 M C -1.247 174.982 176.300 -0.118 0.000 1.181 25 M CA -0.743 54.495 55.300 -0.104 0.000 0.910 25 M CB 2.428 34.988 32.600 -0.067 0.000 1.723 25 M HN 0.582 nan 8.290 nan 0.000 0.459 26 L N 1.623 122.802 121.223 -0.073 0.000 2.275 26 L HA 0.431 4.768 4.340 -0.004 0.000 0.288 26 L C 1.106 177.951 176.870 -0.042 0.000 1.046 26 L CA -0.428 54.377 54.840 -0.058 0.000 0.805 26 L CB 1.667 43.702 42.059 -0.039 0.000 1.193 26 L HN 1.049 nan 8.230 nan 0.000 0.426 27 A N 2.126 124.922 122.820 -0.039 0.000 2.070 27 A HA -0.127 4.191 4.320 -0.004 0.000 0.220 27 A C 1.548 179.121 177.584 -0.018 0.000 1.159 27 A CA 0.743 52.764 52.037 -0.026 0.000 0.656 27 A CB -0.239 18.749 19.000 -0.021 0.000 0.800 27 A HN 0.682 nan 8.150 nan 0.000 0.453 28 S N 0.320 116.009 115.700 -0.018 0.000 3.042 28 S HA 0.057 4.524 4.470 -0.004 0.000 0.274 28 S C 0.914 175.507 174.600 -0.011 0.000 0.852 28 S CA 1.137 59.330 58.200 -0.013 0.000 1.921 28 S CB -0.908 62.285 63.200 -0.012 0.000 1.412 28 S HN 0.725 nan 8.310 nan 0.000 0.654 29 K N 1.241 121.635 120.400 -0.010 0.000 8.293 29 K HA -0.149 4.169 4.320 -0.004 0.000 0.230 29 K C -1.427 175.168 176.600 -0.009 0.000 1.543 29 K CA 0.540 56.823 56.287 -0.008 0.000 1.034 29 K CB -1.013 31.483 32.500 -0.007 0.000 0.405 29 K HN 0.343 nan 8.250 nan 0.000 0.519 30 K N 1.038 121.432 120.400 -0.010 0.000 2.601 30 K HA 0.459 4.777 4.320 -0.004 0.000 0.249 30 K C -1.029 175.563 176.600 -0.014 0.000 0.966 30 K CA -0.163 56.117 56.287 -0.011 0.000 0.827 30 K CB 1.131 33.626 32.500 -0.008 0.000 1.178 30 K HN 0.399 nan 8.250 nan 0.000 0.437 31 M N 2.226 121.815 119.600 -0.017 0.000 3.004 31 M HA -0.144 4.333 4.480 -0.004 0.000 0.454 31 M C -0.195 176.092 176.300 -0.022 0.000 1.567 31 M CA 0.626 55.913 55.300 -0.023 0.000 1.236 31 M CB -0.999 31.589 32.600 -0.021 0.000 1.671 31 M HN 0.286 nan 8.290 nan 0.000 0.517 32 V N 5.847 125.748 119.914 -0.022 0.000 2.488 32 V HA 0.463 4.581 4.120 -0.004 0.000 0.277 32 V C -1.966 174.114 176.094 -0.024 0.000 1.046 32 V CA -1.939 60.350 62.300 -0.019 0.000 0.986 32 V CB 1.249 33.063 31.823 -0.015 0.000 0.989 32 V HN 0.471 nan 8.190 nan 0.000 0.475 33 P HA 0.231 nan 4.420 nan 0.000 0.275 33 P C 0.062 177.351 177.300 -0.019 0.000 1.228 33 P CA 0.084 63.169 63.100 -0.025 0.000 0.786 33 P CB 1.201 32.886 31.700 -0.024 0.000 0.927 34 V N -1.453 118.453 119.914 -0.014 0.000 3.382 34 V HA 0.464 4.581 4.120 -0.004 0.000 0.296 34 V C 0.161 176.269 176.094 0.024 0.000 1.529 34 V CA 0.240 62.540 62.300 0.000 0.000 1.048 34 V CB -0.415 31.405 31.823 -0.006 0.000 0.878 34 V HN 0.400 nan 8.190 nan 0.000 0.442 35 K N 0.818 121.239 120.400 0.035 0.000 2.589 35 K HA 0.618 4.936 4.320 -0.004 0.000 0.265 35 K C -1.661 174.931 176.600 -0.014 0.000 0.935 35 K CA -0.505 55.825 56.287 0.073 0.000 0.850 35 K CB 2.998 35.613 32.500 0.191 0.000 1.372 35 K HN 0.267 nan 8.250 nan 0.000 0.420 36 R N 0.814 121.228 120.500 -0.143 0.000 2.566 36 R HA 0.635 4.972 4.340 -0.004 0.000 0.271 36 R C -0.770 175.262 176.300 -0.445 0.000 1.071 36 R CA -0.706 55.155 56.100 -0.399 0.000 0.915 36 R CB 2.231 32.407 30.300 -0.208 0.000 1.228 36 R HN 0.890 nan 8.270 nan 0.000 0.449 37 G N 0.741 109.085 108.800 -0.761 0.000 2.364 37 G HA2 0.256 4.214 3.960 -0.004 0.000 0.286 37 G HA3 0.256 4.214 3.960 -0.004 0.000 0.286 37 G C -1.459 173.344 174.900 -0.162 0.000 1.241 37 G CA -0.529 44.390 45.100 -0.302 0.000 0.887 37 G HN 0.592 nan 8.290 nan 0.000 0.484 38 c N 0.243 118.910 118.600 0.111 0.000 2.341 38 c HA 0.863 5.431 4.570 -0.004 0.000 0.338 38 c C 0.037 174.315 174.090 0.314 0.000 1.257 38 c CA -0.400 56.034 56.329 0.175 0.000 1.883 38 c CB 0.396 42.969 42.510 0.105 0.000 2.334 38 c HN 0.637 nan 8.230 nan 0.000 0.524 39 I N 2.889 123.619 120.570 0.266 0.000 3.174 39 I HA 0.427 4.595 4.170 -0.004 0.000 0.313 39 I C 0.499 176.647 176.117 0.052 0.000 1.155 39 I CA -0.692 60.682 61.300 0.124 0.000 0.977 39 I CB 2.119 40.124 38.000 0.009 0.000 1.248 39 I HN 0.825 nan 8.210 nan 0.000 0.453 40 N N 2.186 120.881 118.700 -0.007 0.000 2.499 40 N HA 0.014 4.751 4.740 -0.004 0.000 0.182 40 N C -0.066 175.430 175.510 -0.024 0.000 1.034 40 N CA 0.641 53.686 53.050 -0.009 0.000 0.882 40 N CB 0.352 38.829 38.487 -0.017 0.000 1.125 40 N HN 0.331 nan 8.380 nan 0.000 0.436 41 V N -1.808 118.070 119.914 -0.060 0.000 2.735 41 V HA 0.486 4.604 4.120 -0.004 0.000 0.310 41 V C -0.198 175.825 176.094 -0.118 0.000 1.061 41 V CA -1.503 60.753 62.300 -0.073 0.000 0.913 41 V CB 1.209 32.984 31.823 -0.080 0.000 1.005 41 V HN 0.226 nan 8.190 nan 0.000 0.428 42 c N 7.371 125.920 118.600 -0.085 0.000 2.624 42 c HA 0.524 5.091 4.570 -0.004 0.000 0.397 42 c C -1.829 172.152 174.090 -0.182 0.000 1.331 42 c CA -0.648 55.625 56.329 -0.094 0.000 1.716 42 c CB -0.297 42.204 42.510 -0.015 0.000 2.452 42 c HN 0.915 nan 8.230 nan 0.000 0.586 43 P HA 0.241 nan 4.420 nan 0.000 0.271 43 P C -0.785 176.317 177.300 -0.329 0.000 1.216 43 P CA -0.110 62.641 63.100 -0.582 0.000 0.776 43 P CB 0.454 31.336 31.700 -1.362 0.000 0.881 44 K N 2.324 122.601 120.400 -0.205 0.000 2.270 44 K HA 0.234 4.552 4.320 -0.004 0.000 0.276 44 K C 0.203 176.875 176.600 0.120 0.000 1.023 44 K CA 0.001 56.275 56.287 -0.022 0.000 0.955 44 K CB -0.217 32.266 32.500 -0.028 0.000 0.975 44 K HN 0.335 nan 8.250 nan 0.000 0.471 45 N N 0.249 119.046 118.700 0.161 0.000 2.520 45 N HA 0.079 4.817 4.740 -0.004 0.000 0.273 45 N C -0.195 175.384 175.510 0.115 0.000 1.155 45 N CA -0.123 53.041 53.050 0.191 0.000 0.967 45 N CB 1.196 39.757 38.487 0.122 0.000 1.092 45 N HN 0.495 nan 8.380 nan 0.000 0.457 46 S N 0.410 116.181 115.700 0.118 0.000 2.730 46 S HA 0.563 5.031 4.470 -0.004 0.000 0.284 46 S C 1.195 175.817 174.600 0.037 0.000 1.153 46 S CA -0.279 57.963 58.200 0.071 0.000 0.995 46 S CB 0.896 64.145 63.200 0.081 0.000 1.058 46 S HN 0.550 nan 8.310 nan 0.000 0.552 47 A N 1.005 123.839 122.820 0.024 0.000 2.019 47 A HA 0.061 4.379 4.320 -0.004 0.000 0.219 47 A C 1.427 179.012 177.584 0.002 0.000 1.164 47 A CA 1.583 53.627 52.037 0.012 0.000 0.644 47 A CB -0.686 18.320 19.000 0.010 0.000 0.805 47 A HN 0.729 nan 8.150 nan 0.000 0.449 48 L N -1.888 119.334 121.223 -0.002 0.000 2.840 48 L HA 0.266 4.604 4.340 -0.004 0.000 0.249 48 L C 0.495 177.339 176.870 -0.044 0.000 1.119 48 L CA 0.234 55.063 54.840 -0.017 0.000 0.930 48 L CB 0.082 42.134 42.059 -0.012 0.000 1.295 48 L HN 0.150 nan 8.230 nan 0.000 0.534 49 V N -0.604 119.281 119.914 -0.048 0.000 2.304 49 V HA 0.599 4.717 4.120 -0.004 0.000 0.278 49 V C -0.568 175.378 176.094 -0.247 0.000 1.018 49 V CA -0.587 61.626 62.300 -0.145 0.000 0.814 49 V CB 0.765 32.530 31.823 -0.097 0.000 1.021 49 V HN 0.057 nan 8.190 nan 0.000 0.440 50 K N 5.239 125.461 120.400 -0.296 0.000 2.172 50 K HA 0.524 4.842 4.320 -0.004 0.000 0.276 50 K C -1.215 175.103 176.600 -0.471 0.000 1.013 50 K CA -0.155 55.981 56.287 -0.252 0.000 0.913 50 K CB 1.546 33.984 32.500 -0.103 0.000 1.055 50 K HN 0.769 nan 8.250 nan 0.000 0.461 51 Y N -0.335 119.990 120.300 0.041 0.000 2.429 51 Y HA 0.481 5.030 4.550 -0.001 0.000 0.342 51 Y C -0.130 175.810 175.900 0.067 0.000 1.004 51 Y CA -1.115 57.025 58.100 0.066 0.000 1.075 51 Y CB 2.308 40.774 38.460 0.010 0.000 1.214 51 Y HN 0.260 nan 8.280 nan 0.000 0.455 52 V N 3.382 123.439 119.914 0.239 0.000 2.567 52 V HA 0.593 4.710 4.120 -0.004 0.000 0.298 52 V C -1.305 174.897 176.094 0.180 0.000 1.047 52 V CA -0.626 61.767 62.300 0.155 0.000 0.880 52 V CB 0.276 32.152 31.823 0.089 0.000 1.009 52 V HN 0.945 nan 8.190 nan 0.000 0.429 53 c N 6.030 124.720 118.600 0.150 0.000 2.391 53 c HA 0.958 5.525 4.570 -0.004 0.000 0.339 53 c C 0.353 174.494 174.090 0.085 0.000 1.205 53 c CA -0.672 55.741 56.329 0.140 0.000 1.937 53 c CB 0.272 42.856 42.510 0.124 0.000 2.341 53 c HN 1.193 nan 8.230 nan 0.000 0.516 54 c N 0.091 118.737 118.600 0.075 0.000 3.170 54 c HA 0.755 5.322 4.570 -0.004 0.000 0.319 54 c C 0.297 174.412 174.090 0.041 0.000 1.260 54 c CA -0.489 55.867 56.329 0.045 0.000 1.374 54 c CB 0.898 43.426 42.510 0.030 0.000 1.739 54 c HN 0.800 nan 8.230 nan 0.000 0.479 55 S N 0.069 115.784 115.700 0.027 0.000 2.602 55 S HA 0.270 4.738 4.470 -0.004 0.000 0.240 55 S C 0.215 174.821 174.600 0.009 0.000 0.992 55 S CA -0.031 58.182 58.200 0.021 0.000 0.971 55 S CB -0.047 63.164 63.200 0.018 0.000 0.855 55 S HN 0.911 nan 8.310 nan 0.000 0.481 56 T N 2.563 117.118 114.554 0.001 0.000 2.829 56 T HA 0.265 4.613 4.350 -0.004 0.000 0.280 56 T C -0.780 173.905 174.700 -0.026 0.000 0.999 56 T CA -0.722 61.370 62.100 -0.012 0.000 0.983 56 T CB 1.135 69.995 68.868 -0.014 0.000 0.968 56 T HN -0.024 nan 8.240 nan 0.000 0.446 57 D N 2.620 122.996 120.400 -0.040 0.000 3.659 57 D HA -0.095 4.542 4.640 -0.004 0.000 0.218 57 D C 0.788 177.029 176.300 -0.099 0.000 1.220 57 D CA 1.068 55.025 54.000 -0.073 0.000 0.803 57 D CB -0.095 40.650 40.800 -0.092 0.000 1.180 57 D HN 0.520 nan 8.370 nan 0.000 0.610 58 R N 0.856 121.299 120.500 -0.094 0.000 3.651 58 R HA -0.254 4.083 4.340 -0.004 0.000 0.292 58 R C 1.457 177.723 176.300 -0.057 0.000 1.161 58 R CA 0.851 56.897 56.100 -0.090 0.000 0.787 58 R CB -2.319 27.877 30.300 -0.174 0.000 1.249 58 R HN 0.720 nan 8.270 nan 0.000 0.476 59 c N -1.016 117.561 118.600 -0.039 0.000 2.485 59 c HA 0.078 4.646 4.570 -0.004 0.000 0.277 59 c C 1.502 175.580 174.090 -0.021 0.000 1.376 59 c CA 0.090 56.403 56.329 -0.026 0.000 1.759 59 c CB -0.834 41.667 42.510 -0.014 0.000 1.970 59 c HN 0.594 nan 8.230 nan 0.000 0.509 60 N N 0.000 118.683 118.700 -0.028 0.000 1.763 60 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 60 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 60 N CB 0.000 38.437 38.487 -0.084 0.000 1.341 60 N HN 0.000 nan 8.380 nan 0.000 0.667