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 1h0j_1_B DATA FIRST_RESID 1 DATA SEQUENCE LKcNKLVPLF YKTcPAGKNL cYKMFMVATP KVPVKRGcID VcPKSSLLVK DATA SEQUENCE YVccNTDRcN 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 0.000 176.905 176.870 0.059 0.000 1.165 1 L CA 0.000 54.864 54.840 0.041 0.000 0.813 1 L CB 0.000 42.083 42.059 0.039 0.000 0.961 2 K N 2.851 123.286 120.400 0.059 0.000 2.324 2 K HA 0.718 5.037 4.320 -0.003 0.000 0.253 2 K C -1.426 175.216 176.600 0.071 0.000 0.932 2 K CA -0.556 55.791 56.287 0.100 0.000 0.799 2 K CB 2.320 34.890 32.500 0.117 0.000 1.154 2 K HN 0.454 nan 8.250 nan 0.000 0.425 3 c N 1.645 120.306 118.600 0.101 0.000 2.626 3 c HA 0.397 4.966 4.570 -0.003 0.000 0.310 3 c C -0.151 173.994 174.090 0.091 0.000 1.191 3 c CA -1.343 55.022 56.329 0.059 0.000 1.517 3 c CB 1.146 43.677 42.510 0.034 0.000 2.102 3 c HN 0.795 nan 8.230 nan 0.000 0.479 4 N N 1.736 120.462 118.700 0.044 0.000 2.482 4 N HA 0.237 4.976 4.740 -0.003 0.000 0.260 4 N C -0.084 175.441 175.510 0.025 0.000 1.236 4 N CA 0.188 53.279 53.050 0.068 0.000 0.938 4 N CB 0.756 39.249 38.487 0.011 0.000 1.128 4 N HN 0.609 nan 8.380 nan 0.000 0.448 5 K N 0.607 121.049 120.400 0.071 0.000 2.240 5 K HA 0.196 4.514 4.320 -0.003 0.000 0.237 5 K C 1.315 177.921 176.600 0.011 0.000 1.027 5 K CA -0.878 55.431 56.287 0.037 0.000 0.937 5 K CB 0.667 33.221 32.500 0.091 0.000 1.171 5 K HN 0.136 nan 8.250 nan 0.000 0.479 6 L N 1.129 122.349 121.223 -0.005 0.000 2.034 6 L HA -0.161 4.177 4.340 -0.003 0.000 0.217 6 L C 0.413 177.287 176.870 0.007 0.000 1.077 6 L CA 1.871 56.698 54.840 -0.022 0.000 0.769 6 L CB -0.083 41.971 42.059 -0.008 0.000 0.890 6 L HN 0.294 nan 8.230 nan 0.000 0.435 7 V N 2.526 122.489 119.914 0.081 0.000 2.320 7 V HA 0.192 4.310 4.120 -0.003 0.000 0.265 7 V C -1.237 174.894 176.094 0.061 0.000 1.048 7 V CA -0.812 61.544 62.300 0.093 0.000 0.865 7 V CB 0.559 32.519 31.823 0.228 0.000 1.043 7 V HN 0.290 nan 8.190 nan 0.000 0.474 8 P HA -0.160 nan 4.420 nan 0.000 0.227 8 P C 1.390 178.634 177.300 -0.093 0.000 1.145 8 P CA 0.669 63.749 63.100 -0.033 0.000 0.769 8 P CB 0.453 32.126 31.700 -0.045 0.000 0.769 9 L N -1.858 119.212 121.223 -0.254 0.000 2.291 9 L HA 0.088 4.427 4.340 -0.003 0.000 0.214 9 L C 1.003 177.519 176.870 -0.590 0.000 1.120 9 L CA 1.254 55.785 54.840 -0.514 0.000 0.799 9 L CB -0.727 40.822 42.059 -0.850 0.000 0.925 9 L HN -0.182 nan 8.230 nan 0.000 0.446 10 F N -2.102 117.911 119.950 0.106 0.000 2.556 10 F HA 0.557 5.084 4.527 -0.001 0.000 0.327 10 F C -0.074 175.842 175.800 0.193 0.000 1.059 10 F CA -1.322 56.741 58.000 0.104 0.000 0.953 10 F CB 1.179 40.173 39.000 -0.009 0.000 1.227 10 F HN -0.124 nan 8.300 nan 0.000 0.478 11 Y N -0.991 119.413 120.300 0.172 0.000 2.689 11 Y HA 0.758 5.307 4.550 -0.001 0.000 0.333 11 Y C -1.392 174.548 175.900 0.066 0.000 1.190 11 Y CA -1.917 56.231 58.100 0.080 0.000 1.063 11 Y CB 1.505 39.988 38.460 0.039 0.000 1.294 11 Y HN 0.610 nan 8.280 nan 0.000 0.466 12 K N -0.003 120.487 120.400 0.151 0.000 2.477 12 K HA 0.576 4.894 4.320 -0.003 0.000 0.255 12 K C -1.488 175.179 176.600 0.113 0.000 0.952 12 K CA -0.689 55.627 56.287 0.049 0.000 0.826 12 K CB 2.478 34.994 32.500 0.027 0.000 1.331 12 K HN 0.882 nan 8.250 nan 0.000 0.437 13 T N 2.241 116.838 114.554 0.072 0.000 2.749 13 T HA 0.189 4.538 4.350 -0.003 0.000 0.295 13 T C -0.131 174.603 174.700 0.056 0.000 0.936 13 T CA -0.341 61.806 62.100 0.079 0.000 1.060 13 T CB -0.076 68.828 68.868 0.060 0.000 0.904 13 T HN 0.536 nan 8.240 nan 0.000 0.500 14 c N 7.358 125.994 118.600 0.060 0.000 2.642 14 c HA 0.237 4.806 4.570 -0.003 0.000 0.420 14 c C -0.757 173.356 174.090 0.038 0.000 1.349 14 c CA -1.150 55.209 56.329 0.051 0.000 1.821 14 c CB -0.698 41.845 42.510 0.054 0.000 2.637 14 c HN 0.690 nan 8.230 nan 0.000 0.605 15 P HA 0.318 nan 4.420 nan 0.000 0.277 15 P C -0.646 176.668 177.300 0.023 0.000 1.271 15 P CA -0.185 62.930 63.100 0.024 0.000 0.795 15 P CB 0.553 32.265 31.700 0.021 0.000 1.101 16 A N -0.426 122.404 122.820 0.017 0.000 2.511 16 A HA 0.425 4.744 4.320 -0.003 0.000 0.242 16 A C 1.370 178.963 177.584 0.014 0.000 1.069 16 A CA 0.821 52.867 52.037 0.015 0.000 0.763 16 A CB -1.420 17.587 19.000 0.011 0.000 1.001 16 A HN 0.908 nan 8.150 nan 0.000 0.498 17 G N 1.521 110.329 108.800 0.014 0.000 2.234 17 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.235 17 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.235 17 G C 0.203 175.111 174.900 0.014 0.000 0.997 17 G CA 0.491 45.598 45.100 0.011 0.000 0.623 17 G HN 0.812 nan 8.290 nan 0.000 0.514 18 K N 0.789 121.202 120.400 0.023 0.000 2.464 18 K HA 0.470 4.788 4.320 -0.003 0.000 0.252 18 K C -0.420 176.203 176.600 0.038 0.000 1.000 18 K CA -0.398 55.909 56.287 0.033 0.000 0.951 18 K CB 0.544 33.071 32.500 0.045 0.000 1.183 18 K HN 0.320 nan 8.250 nan 0.000 0.445 19 N N 2.737 121.457 118.700 0.035 0.000 2.480 19 N HA 0.172 4.910 4.740 -0.003 0.000 0.281 19 N C -1.293 174.242 175.510 0.042 0.000 1.381 19 N CA -0.319 52.752 53.050 0.035 0.000 0.903 19 N CB 0.519 39.021 38.487 0.025 0.000 1.274 19 N HN 0.189 nan 8.380 nan 0.000 0.505 20 L N -0.163 121.096 121.223 0.060 0.000 2.472 20 L HA 0.599 4.938 4.340 -0.003 0.000 0.260 20 L C -1.437 175.504 176.870 0.119 0.000 0.963 20 L CA -0.623 54.264 54.840 0.077 0.000 0.829 20 L CB 1.560 43.659 42.059 0.068 0.000 1.348 20 L HN 0.064 nan 8.230 nan 0.000 0.408 21 c N 2.923 121.594 118.600 0.119 0.000 2.397 21 c HA 0.893 5.461 4.570 -0.003 0.000 0.343 21 c C -0.785 173.424 174.090 0.198 0.000 1.188 21 c CA -0.595 55.805 56.329 0.119 0.000 1.992 21 c CB 0.934 43.473 42.510 0.049 0.000 2.358 21 c HN 0.789 nan 8.230 nan 0.000 0.518 22 Y N -0.746 119.594 120.300 0.066 0.000 2.625 22 Y HA 0.760 5.308 4.550 -0.003 0.000 0.338 22 Y C -1.174 174.780 175.900 0.091 0.000 1.123 22 Y CA -1.179 56.981 58.100 0.101 0.000 1.046 22 Y CB 1.071 39.608 38.460 0.128 0.000 1.299 22 Y HN 0.538 nan 8.280 nan 0.000 0.464 23 K N 3.090 123.572 120.400 0.138 0.000 2.422 23 K HA 0.502 4.820 4.320 -0.003 0.000 0.251 23 K C -1.640 175.046 176.600 0.144 0.000 0.933 23 K CA -1.055 55.200 56.287 -0.054 0.000 0.798 23 K CB 2.742 35.208 32.500 -0.057 0.000 1.238 23 K HN 0.917 nan 8.250 nan 0.000 0.428 24 M N 3.830 123.393 119.600 -0.061 0.000 2.243 24 M HA 0.443 4.922 4.480 -0.003 0.000 0.324 24 M C -1.776 174.321 176.300 -0.338 0.000 1.031 24 M CA -0.572 54.630 55.300 -0.164 0.000 0.949 24 M CB 0.690 33.252 32.600 -0.064 0.000 1.615 24 M HN 0.514 nan 8.290 nan 0.000 0.430 25 F N 4.314 124.155 119.950 -0.183 0.000 2.508 25 F HA 0.546 5.071 4.527 -0.003 0.000 0.325 25 F C -0.115 175.610 175.800 -0.125 0.000 1.090 25 F CA -0.756 57.177 58.000 -0.112 0.000 0.945 25 F CB 1.993 40.949 39.000 -0.074 0.000 1.156 25 F HN 0.414 nan 8.300 nan 0.000 0.463 26 M N 3.592 123.262 119.600 0.117 0.000 2.129 26 M HA 0.188 4.667 4.480 -0.003 0.000 0.348 26 M C 0.871 177.216 176.300 0.075 0.000 1.116 26 M CA -0.331 55.000 55.300 0.052 0.000 1.022 26 M CB 1.449 34.065 32.600 0.026 0.000 1.599 26 M HN 0.504 nan 8.290 nan 0.000 0.449 27 V N 3.243 123.182 119.914 0.042 0.000 2.324 27 V HA -0.300 3.819 4.120 -0.003 0.000 0.250 27 V C 2.327 178.434 176.094 0.022 0.000 1.060 27 V CA 2.607 64.921 62.300 0.023 0.000 1.042 27 V CB -0.895 30.933 31.823 0.008 0.000 0.650 27 V HN 1.009 nan 8.190 nan 0.000 0.450 28 A N -0.096 122.737 122.820 0.022 0.000 2.015 28 A HA -0.080 4.238 4.320 -0.003 0.000 0.219 28 A C 1.645 179.244 177.584 0.024 0.000 1.163 28 A CA 1.820 53.868 52.037 0.018 0.000 0.646 28 A CB -0.392 18.617 19.000 0.014 0.000 0.806 28 A HN 0.672 nan 8.150 nan 0.000 0.448 29 T N -3.706 110.870 114.554 0.037 0.000 3.542 29 T HA 0.433 4.782 4.350 -0.003 0.000 0.276 29 T C -2.060 172.689 174.700 0.082 0.000 1.412 29 T CA -0.777 61.349 62.100 0.044 0.000 1.664 29 T CB 1.468 70.354 68.868 0.031 0.000 0.863 29 T HN 0.187 nan 8.240 nan 0.000 0.661 30 P HA 0.179 nan 4.420 nan 0.000 0.249 30 P C 1.223 178.660 177.300 0.228 0.000 1.229 30 P CA -0.004 63.209 63.100 0.189 0.000 0.788 30 P CB 0.502 32.236 31.700 0.058 0.000 1.072 31 K N 1.233 121.715 120.400 0.136 0.000 2.059 31 K HA -0.120 4.198 4.320 -0.003 0.000 0.212 31 K C 0.954 177.664 176.600 0.183 0.000 1.050 31 K CA 1.668 58.026 56.287 0.117 0.000 0.927 31 K CB -0.412 32.128 32.500 0.066 0.000 0.714 31 K HN 0.185 nan 8.250 nan 0.000 0.447 32 V N -3.351 116.659 119.914 0.160 0.000 3.049 32 V HA 0.546 4.664 4.120 -0.003 0.000 0.309 32 V C -2.846 173.146 176.094 -0.170 0.000 1.148 32 V CA -2.531 59.812 62.300 0.072 0.000 0.990 32 V CB 1.753 33.578 31.823 0.004 0.000 1.039 32 V HN -0.039 nan 8.190 nan 0.000 0.430 33 P HA 0.157 nan 4.420 nan 0.000 0.269 33 P C 0.669 177.758 177.300 -0.351 0.000 1.209 33 P CA 0.320 62.923 63.100 -0.828 0.000 0.776 33 P CB 1.459 32.610 31.700 -0.915 0.000 0.876 34 V N -1.197 118.559 119.914 -0.264 0.000 3.621 34 V HA 0.352 4.470 4.120 -0.003 0.000 0.285 34 V C 0.618 176.659 176.094 -0.088 0.000 1.346 34 V CA 0.603 62.827 62.300 -0.127 0.000 1.104 34 V CB -1.021 30.757 31.823 -0.075 0.000 0.913 34 V HN 0.512 nan 8.190 nan 0.000 0.432 35 K N 0.580 120.909 120.400 -0.117 0.000 2.572 35 K HA 0.651 4.970 4.320 -0.003 0.000 0.263 35 K C -1.387 175.102 176.600 -0.185 0.000 0.932 35 K CA -0.608 55.648 56.287 -0.051 0.000 0.838 35 K CB 2.343 34.907 32.500 0.107 0.000 1.366 35 K HN 0.329 nan 8.250 nan 0.000 0.425 36 R N 1.095 121.426 120.500 -0.282 0.000 2.680 36 R HA 0.725 5.064 4.340 -0.003 0.000 0.269 36 R C -0.762 175.237 176.300 -0.502 0.000 1.026 36 R CA -1.000 54.776 56.100 -0.540 0.000 0.889 36 R CB 2.239 32.361 30.300 -0.297 0.000 1.241 36 R HN 0.851 nan 8.270 nan 0.000 0.463 37 G N 0.318 108.728 108.800 -0.651 0.000 2.344 37 G HA2 0.203 4.161 3.960 -0.003 0.000 0.282 37 G HA3 0.203 4.161 3.960 -0.003 0.000 0.282 37 G C -1.327 173.547 174.900 -0.043 0.000 1.281 37 G CA -0.756 44.211 45.100 -0.221 0.000 0.877 37 G HN 0.615 nan 8.290 nan 0.000 0.494 38 c N -0.350 118.320 118.600 0.117 0.000 2.382 38 c HA 0.931 5.499 4.570 -0.003 0.000 0.363 38 c C 0.491 174.730 174.090 0.249 0.000 1.213 38 c CA 0.019 56.445 56.329 0.161 0.000 2.363 38 c CB 0.312 42.882 42.510 0.101 0.000 2.397 38 c HN 0.805 nan 8.230 nan 0.000 0.573 39 I N 0.368 121.047 120.570 0.183 0.000 3.033 39 I HA 0.241 4.409 4.170 -0.003 0.000 0.306 39 I C -0.390 175.751 176.117 0.040 0.000 1.473 39 I CA -0.344 61.013 61.300 0.096 0.000 0.951 39 I CB 1.990 40.004 38.000 0.024 0.000 1.338 39 I HN 0.792 nan 8.210 nan 0.000 0.518 40 D N 2.447 122.843 120.400 -0.006 0.000 2.269 40 D HA 0.044 4.682 4.640 -0.003 0.000 0.220 40 D C 0.423 176.707 176.300 -0.028 0.000 0.962 40 D CA 1.089 55.082 54.000 -0.011 0.000 0.884 40 D CB -0.067 40.723 40.800 -0.017 0.000 1.023 40 D HN 0.270 nan 8.370 nan 0.000 0.484 41 V N -2.298 117.577 119.914 -0.065 0.000 2.960 41 V HA 0.499 4.617 4.120 -0.003 0.000 0.315 41 V C -0.332 175.682 176.094 -0.133 0.000 1.087 41 V CA -1.568 60.684 62.300 -0.080 0.000 0.982 41 V CB 1.699 33.470 31.823 -0.087 0.000 1.039 41 V HN 0.257 nan 8.190 nan 0.000 0.437 42 c N 5.042 123.572 118.600 -0.117 0.000 2.349 42 c HA 0.608 5.176 4.570 -0.003 0.000 0.348 42 c C -1.771 172.156 174.090 -0.271 0.000 1.223 42 c CA -1.061 55.173 56.329 -0.159 0.000 1.746 42 c CB -0.495 41.980 42.510 -0.059 0.000 2.360 42 c HN 0.935 nan 8.230 nan 0.000 0.533 43 P HA 0.089 nan 4.420 nan 0.000 0.265 43 P C -0.739 176.276 177.300 -0.475 0.000 1.187 43 P CA 0.213 62.892 63.100 -0.701 0.000 0.766 43 P CB 0.462 31.259 31.700 -1.504 0.000 0.820 44 K N 2.322 122.585 120.400 -0.228 0.000 2.412 44 K HA 0.191 4.510 4.320 -0.003 0.000 0.281 44 K C -0.162 176.506 176.600 0.114 0.000 1.027 44 K CA 0.302 56.563 56.287 -0.044 0.000 0.989 44 K CB 0.035 32.522 32.500 -0.022 0.000 0.935 44 K HN 0.322 nan 8.250 nan 0.000 0.475 45 S N 1.979 117.791 115.700 0.186 0.000 2.617 45 S HA 0.400 4.868 4.470 -0.003 0.000 0.269 45 S C -0.418 174.268 174.600 0.143 0.000 1.292 45 S CA -0.454 57.901 58.200 0.260 0.000 1.010 45 S CB 0.926 64.243 63.200 0.194 0.000 0.944 45 S HN 0.833 nan 8.310 nan 0.000 0.536 46 S N 0.681 116.451 115.700 0.116 0.000 2.851 46 S HA 0.482 4.951 4.470 -0.003 0.000 0.313 46 S C 0.791 175.418 174.600 0.046 0.000 1.163 46 S CA -0.929 57.314 58.200 0.071 0.000 0.850 46 S CB 0.223 63.465 63.200 0.071 0.000 1.245 46 S HN 0.500 nan 8.310 nan 0.000 0.558 47 L N -0.327 120.916 121.223 0.033 0.000 2.042 47 L HA 0.106 4.444 4.340 -0.003 0.000 0.210 47 L C 1.367 178.248 176.870 0.017 0.000 1.076 47 L CA 1.544 56.397 54.840 0.022 0.000 0.749 47 L CB -0.351 41.718 42.059 0.018 0.000 0.893 47 L HN 0.668 nan 8.230 nan 0.000 0.432 48 L N -1.149 120.085 121.223 0.019 0.000 2.766 48 L HA 0.219 4.558 4.340 -0.003 0.000 0.242 48 L C -0.576 176.297 176.870 0.006 0.000 1.136 48 L CA -0.379 54.469 54.840 0.013 0.000 0.933 48 L CB 1.234 43.300 42.059 0.013 0.000 1.241 48 L HN -0.087 nan 8.230 nan 0.000 0.522 49 V N 0.492 120.407 119.914 0.002 0.000 2.577 49 V HA 0.449 4.568 4.120 -0.003 0.000 0.303 49 V C -0.500 175.557 176.094 -0.061 0.000 1.042 49 V CA -0.795 61.474 62.300 -0.052 0.000 0.872 49 V CB 2.003 33.794 31.823 -0.054 0.000 0.998 49 V HN -0.002 nan 8.190 nan 0.000 0.423 50 K N 3.740 124.083 120.400 -0.095 0.000 2.345 50 K HA 0.620 4.938 4.320 -0.003 0.000 0.255 50 K C -1.505 175.057 176.600 -0.064 0.000 0.934 50 K CA -0.547 55.732 56.287 -0.014 0.000 0.801 50 K CB 2.462 34.980 32.500 0.031 0.000 1.137 50 K HN 0.573 nan 8.250 nan 0.000 0.424 51 Y N 0.090 120.486 120.300 0.160 0.000 2.409 51 Y HA 0.401 4.949 4.550 -0.003 0.000 0.339 51 Y C 0.158 176.170 175.900 0.186 0.000 1.033 51 Y CA -0.913 57.300 58.100 0.190 0.000 1.094 51 Y CB 1.933 40.460 38.460 0.112 0.000 1.210 51 Y HN 0.104 nan 8.280 nan 0.000 0.456 52 V N 3.168 123.316 119.914 0.390 0.000 2.407 52 V HA 0.384 4.503 4.120 -0.003 0.000 0.291 52 V C -0.748 175.505 176.094 0.264 0.000 1.018 52 V CA -0.825 61.640 62.300 0.275 0.000 0.842 52 V CB 1.053 33.040 31.823 0.273 0.000 0.996 52 V HN 0.868 nan 8.190 nan 0.000 0.426 53 c N 4.756 123.472 118.600 0.194 0.000 2.417 53 c HA 0.898 5.466 4.570 -0.003 0.000 0.324 53 c C 0.241 174.398 174.090 0.111 0.000 1.240 53 c CA -0.861 55.569 56.329 0.167 0.000 1.632 53 c CB 0.442 43.029 42.510 0.127 0.000 2.241 53 c HN 1.109 nan 8.230 nan 0.000 0.499 54 c N 1.601 120.260 118.600 0.099 0.000 3.239 54 c HA 0.707 5.275 4.570 -0.003 0.000 0.317 54 c C -0.327 173.798 174.090 0.057 0.000 1.310 54 c CA -0.838 55.530 56.329 0.066 0.000 1.371 54 c CB 0.841 43.385 42.510 0.057 0.000 1.714 54 c HN 1.022 nan 8.230 nan 0.000 0.473 55 N N -0.338 118.386 118.700 0.041 0.000 2.541 55 N HA 0.367 5.106 4.740 -0.003 0.000 0.297 55 N C -0.504 175.020 175.510 0.024 0.000 1.503 55 N CA -0.194 52.877 53.050 0.035 0.000 0.919 55 N CB 0.805 39.311 38.487 0.032 0.000 1.305 55 N HN 0.705 nan 8.380 nan 0.000 0.501 56 T N -0.095 114.470 114.554 0.019 0.000 2.885 56 T HA 0.168 4.516 4.350 -0.003 0.000 0.285 56 T C -0.826 173.873 174.700 -0.003 0.000 1.019 56 T CA -0.548 61.556 62.100 0.006 0.000 1.010 56 T CB 1.376 70.245 68.868 0.002 0.000 1.022 56 T HN 0.124 nan 8.240 nan 0.000 0.466 57 D N 2.698 123.089 120.400 -0.014 0.000 2.570 57 D HA -0.007 4.632 4.640 -0.003 0.000 0.243 57 D C 0.723 176.986 176.300 -0.061 0.000 1.171 57 D CA 0.713 54.692 54.000 -0.034 0.000 0.879 57 D CB 0.132 40.902 40.800 -0.050 0.000 1.143 57 D HN 0.489 nan 8.370 nan 0.000 0.511 58 R N 1.150 121.613 120.500 -0.061 0.000 3.516 58 R HA -0.229 4.109 4.340 -0.003 0.000 0.271 58 R C 1.157 177.427 176.300 -0.049 0.000 1.098 58 R CA 0.726 56.781 56.100 -0.076 0.000 0.732 58 R CB -2.692 27.506 30.300 -0.171 0.000 1.152 58 R HN 0.678 nan 8.270 nan 0.000 0.455 59 c N -0.897 117.690 118.600 -0.022 0.000 2.562 59 c HA 0.081 4.650 4.570 -0.003 0.000 0.266 59 c C 1.306 175.400 174.090 0.008 0.000 1.382 59 c CA -0.131 56.195 56.329 -0.005 0.000 1.742 59 c CB -0.971 41.545 42.510 0.010 0.000 1.812 59 c HN 0.590 nan 8.230 nan 0.000 0.559 60 N N 0.000 118.698 118.700 -0.003 0.000 1.763 60 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 60 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 60 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 60 N HN 0.000 nan 8.380 nan 0.000 0.667