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 1ff4_1_A DATA FIRST_RESID 1 DATA SEQUENCE LTcVTTKSIG GVTTEDcPAG QNVcFKRWHY VTPKNYDIIK GcAATcPKVD DATA SEQUENCE NNDPIRccGT DKcND 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 0.000 176.864 176.870 -0.009 0.000 1.165 1 L CA 0.000 54.839 54.840 -0.003 0.000 0.813 1 L CB 0.000 42.061 42.059 0.003 0.000 0.961 2 T N 2.545 117.091 114.554 -0.015 0.000 2.770 2 T HA 0.526 4.876 4.350 -0.000 0.000 0.283 2 T C -0.576 174.103 174.700 -0.036 0.000 0.988 2 T CA -0.210 61.875 62.100 -0.024 0.000 0.957 2 T CB 0.878 69.733 68.868 -0.021 0.000 0.930 2 T HN 0.503 nan 8.240 nan 0.000 0.443 3 c N 2.662 121.230 118.600 -0.052 0.000 2.529 3 c HA 0.656 5.226 4.570 -0.000 0.000 0.329 3 c C 0.543 174.573 174.090 -0.101 0.000 1.194 3 c CA -0.958 55.321 56.329 -0.083 0.000 1.779 3 c CB 1.363 43.807 42.510 -0.110 0.000 2.322 3 c HN 0.672 nan 8.230 nan 0.000 0.500 4 V N 2.340 122.180 119.914 -0.123 0.000 2.715 4 V HA 0.380 4.500 4.120 -0.000 0.000 0.299 4 V C 0.503 176.490 176.094 -0.179 0.000 1.054 4 V CA 0.764 62.988 62.300 -0.127 0.000 1.077 4 V CB 1.199 32.947 31.823 -0.124 0.000 0.972 4 V HN 1.016 nan 8.190 nan 0.000 0.484 5 T N 2.481 116.946 114.554 -0.148 0.000 2.912 5 T HA 0.436 4.786 4.350 -0.000 0.000 0.299 5 T C -0.183 174.441 174.700 -0.128 0.000 1.052 5 T CA -0.519 61.485 62.100 -0.161 0.000 0.996 5 T CB 1.535 70.340 68.868 -0.105 0.000 1.070 5 T HN 0.879 nan 8.240 nan 0.000 0.465 6 T N 1.774 116.249 114.554 -0.132 0.000 2.749 6 T HA 0.430 4.780 4.350 -0.000 0.000 0.295 6 T C 0.121 174.787 174.700 -0.057 0.000 0.936 6 T CA -0.866 61.181 62.100 -0.089 0.000 1.060 6 T CB 0.211 69.030 68.868 -0.082 0.000 0.904 6 T HN 0.383 nan 8.240 nan 0.000 0.500 7 K N 2.418 122.791 120.400 -0.045 0.000 2.436 7 K HA 0.072 4.392 4.320 -0.000 0.000 0.275 7 K C 1.646 178.232 176.600 -0.022 0.000 0.999 7 K CA 0.055 56.323 56.287 -0.031 0.000 0.980 7 K CB 0.563 33.047 32.500 -0.027 0.000 0.919 7 K HN 0.880 nan 8.250 nan 0.000 0.484 8 S N 1.934 117.625 115.700 -0.015 0.000 2.440 8 S HA -0.166 4.304 4.470 -0.000 0.000 0.238 8 S C 1.290 175.885 174.600 -0.008 0.000 1.010 8 S CA 0.860 59.055 58.200 -0.008 0.000 0.972 8 S CB -0.058 63.139 63.200 -0.005 0.000 0.774 8 S HN 0.596 nan 8.310 nan 0.000 0.501 9 I N 1.735 122.298 120.570 -0.011 0.000 3.816 9 I HA 0.474 4.644 4.170 -0.000 0.000 0.334 9 I C 0.759 176.868 176.117 -0.012 0.000 1.551 9 I CA 0.173 61.467 61.300 -0.010 0.000 1.153 9 I CB -0.219 37.775 38.000 -0.009 0.000 1.197 9 I HN 0.527 nan 8.210 nan 0.000 0.439 10 G N 0.289 109.080 108.800 -0.015 0.000 2.716 10 G HA2 0.417 4.377 3.960 -0.000 0.000 0.686 10 G HA3 0.417 4.377 3.960 -0.000 0.000 0.686 10 G C 0.135 175.021 174.900 -0.023 0.000 1.337 10 G CA -0.413 44.676 45.100 -0.018 0.000 0.829 10 G HN 1.362 nan 8.290 nan 0.000 0.599 11 G N -1.787 106.996 108.800 -0.027 0.000 2.549 11 G HA2 0.487 4.447 3.960 -0.000 0.000 0.404 11 G HA3 0.487 4.447 3.960 -0.000 0.000 0.404 11 G C -0.139 174.738 174.900 -0.039 0.000 1.292 11 G CA 0.691 45.773 45.100 -0.029 0.000 0.935 11 G HN 2.521 nan 8.290 nan 0.000 0.512 12 V N 0.480 120.370 119.914 -0.040 0.000 2.777 12 V HA 0.883 5.003 4.120 -0.000 0.000 0.306 12 V C 0.272 176.338 176.094 -0.047 0.000 1.112 12 V CA 1.125 63.394 62.300 -0.052 0.000 0.917 12 V CB 1.793 33.581 31.823 -0.060 0.000 1.018 12 V HN 2.032 nan 8.190 nan 0.000 0.426 13 T N 2.774 117.297 114.554 -0.052 0.000 2.633 13 T HA 0.634 4.984 4.350 -0.000 0.000 0.262 13 T C -0.302 174.365 174.700 -0.054 0.000 0.920 13 T CA -0.755 61.318 62.100 -0.045 0.000 1.062 13 T CB 1.803 70.649 68.868 -0.038 0.000 1.390 13 T HN 0.677 nan 8.240 nan 0.000 0.549 14 T N 1.287 115.813 114.554 -0.045 0.000 2.876 14 T HA 0.638 4.987 4.350 -0.000 0.000 0.289 14 T C -1.365 173.310 174.700 -0.041 0.000 1.014 14 T CA -0.698 61.373 62.100 -0.047 0.000 0.986 14 T CB 1.330 70.176 68.868 -0.036 0.000 1.021 14 T HN 0.844 nan 8.240 nan 0.000 0.458 15 E N 2.058 122.231 120.200 -0.044 0.000 2.343 15 E HA 0.479 4.828 4.350 -0.000 0.000 0.278 15 E C -1.775 174.808 176.600 -0.028 0.000 0.910 15 E CA -0.857 55.523 56.400 -0.034 0.000 0.757 15 E CB 1.221 30.900 29.700 -0.036 0.000 1.218 15 E HN 0.232 nan 8.360 nan 0.000 0.435 16 D N 2.524 122.912 120.400 -0.019 0.000 2.343 16 D HA 0.183 4.823 4.640 -0.000 0.000 0.255 16 D C -0.465 175.829 176.300 -0.009 0.000 1.187 16 D CA -0.145 53.847 54.000 -0.013 0.000 0.875 16 D CB 0.567 41.362 40.800 -0.009 0.000 1.136 16 D HN 0.450 nan 8.370 nan 0.000 0.469 17 c N 4.545 123.142 118.600 -0.006 0.000 2.676 17 c HA 0.227 4.796 4.570 -0.000 0.000 0.416 17 c C -1.641 172.452 174.090 0.005 0.000 1.299 17 c CA -1.207 55.123 56.329 0.002 0.000 2.048 17 c CB -0.395 42.120 42.510 0.009 0.000 2.713 17 c HN 0.558 nan 8.230 nan 0.000 0.624 18 P HA 0.253 nan 4.420 nan 0.000 0.270 18 P C -0.497 176.808 177.300 0.009 0.000 1.223 18 P CA 0.041 63.146 63.100 0.008 0.000 0.785 18 P CB 0.356 32.062 31.700 0.010 0.000 0.923 19 A N 1.729 124.553 122.820 0.007 0.000 2.567 19 A HA 0.394 4.714 4.320 -0.000 0.000 0.240 19 A C 1.486 179.075 177.584 0.009 0.000 1.053 19 A CA 0.918 52.959 52.037 0.007 0.000 0.755 19 A CB -1.498 17.505 19.000 0.005 0.000 0.978 19 A HN 0.887 nan 8.150 nan 0.000 0.507 20 G N 1.222 110.027 108.800 0.010 0.000 2.213 20 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.226 20 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.226 20 G C 0.139 175.048 174.900 0.015 0.000 0.992 20 G CA 0.365 45.471 45.100 0.011 0.000 0.632 20 G HN 0.899 nan 8.290 nan 0.000 0.511 21 Q N 0.617 120.428 119.800 0.019 0.000 2.466 21 Q HA 0.421 4.761 4.340 -0.000 0.000 0.242 21 Q C -0.199 175.819 176.000 0.029 0.000 1.046 21 Q CA -0.575 55.245 55.803 0.029 0.000 0.841 21 Q CB 0.603 29.361 28.738 0.034 0.000 1.193 21 Q HN 0.222 nan 8.270 nan 0.000 0.508 22 N N 1.241 119.959 118.700 0.030 0.000 2.275 22 N HA 0.137 4.877 4.740 -0.000 0.000 0.236 22 N C -0.865 174.666 175.510 0.036 0.000 1.154 22 N CA 0.219 53.285 53.050 0.027 0.000 0.866 22 N CB 1.352 39.852 38.487 0.021 0.000 1.093 22 N HN 0.180 nan 8.380 nan 0.000 0.515 23 V N 0.777 120.724 119.914 0.055 0.000 2.588 23 V HA 0.390 4.510 4.120 -0.000 0.000 0.304 23 V C -0.048 176.106 176.094 0.100 0.000 1.042 23 V CA -0.881 61.465 62.300 0.076 0.000 0.877 23 V CB 2.157 34.035 31.823 0.091 0.000 0.996 23 V HN 0.069 nan 8.190 nan 0.000 0.425 24 c N 5.146 123.790 118.600 0.072 0.000 2.366 24 c HA 0.852 5.422 4.570 -0.000 0.000 0.345 24 c C -0.206 173.938 174.090 0.090 0.000 1.209 24 c CA -0.707 55.632 56.329 0.017 0.000 2.050 24 c CB 0.325 42.809 42.510 -0.044 0.000 2.359 24 c HN 0.836 nan 8.230 nan 0.000 0.527 25 F N 0.447 120.375 119.950 -0.036 0.000 2.599 25 F HA 0.770 5.296 4.527 -0.000 0.000 0.311 25 F C -0.793 174.946 175.800 -0.100 0.000 1.076 25 F CA -1.196 56.778 58.000 -0.044 0.000 0.937 25 F CB 1.337 40.320 39.000 -0.028 0.000 1.282 25 F HN 0.474 nan 8.300 nan 0.000 0.460 26 K N 3.135 123.522 120.400 -0.021 0.000 2.613 26 K HA 0.452 4.772 4.320 -0.000 0.000 0.248 26 K C -1.612 174.847 176.600 -0.235 0.000 0.959 26 K CA -0.724 55.378 56.287 -0.308 0.000 0.855 26 K CB 1.580 33.799 32.500 -0.468 0.000 1.143 26 K HN 0.995 nan 8.250 nan 0.000 0.437 27 R N 4.718 125.151 120.500 -0.112 0.000 2.494 27 R HA 0.300 4.640 4.340 -0.000 0.000 0.305 27 R C -1.145 175.126 176.300 -0.048 0.000 0.959 27 R CA -0.601 55.542 56.100 0.070 0.000 0.864 27 R CB 0.915 31.355 30.300 0.233 0.000 1.159 27 R HN 0.591 nan 8.270 nan 0.000 0.446 28 W N 4.939 126.315 121.300 0.127 0.000 2.316 28 W HA 0.125 4.785 4.660 0.000 0.000 0.339 28 W C -0.189 176.409 176.519 0.131 0.000 1.002 28 W CA -0.633 56.738 57.345 0.044 0.000 1.465 28 W CB 0.603 29.985 29.460 -0.129 0.000 1.300 28 W HN 0.582 nan 8.180 nan 0.000 0.378 29 H N 2.851 122.048 119.070 0.211 0.000 2.782 29 H HA 0.145 4.701 4.556 0.000 0.000 0.285 29 H C -0.950 174.473 175.328 0.158 0.000 1.093 29 H CA -0.161 56.006 56.048 0.198 0.000 1.410 29 H CB 0.091 29.930 29.762 0.128 0.000 1.439 29 H HN 0.204 nan 8.280 nan 0.000 0.469 30 Y N 5.181 125.327 120.300 -0.256 0.000 2.480 30 Y HA 0.035 4.585 4.550 -0.000 0.000 0.341 30 Y C 1.526 177.211 175.900 -0.359 0.000 1.031 30 Y CA 0.077 58.085 58.100 -0.154 0.000 1.295 30 Y CB 0.870 39.309 38.460 -0.036 0.000 1.162 30 Y HN 0.632 nan 8.280 nan 0.000 0.523 31 V N -0.329 119.520 119.914 -0.108 0.000 2.825 31 V HA 0.110 4.230 4.120 -0.000 0.000 0.246 31 V C 0.663 176.776 176.094 0.031 0.000 1.068 31 V CA 1.109 63.377 62.300 -0.055 0.000 1.088 31 V CB -0.089 31.727 31.823 -0.012 0.000 0.733 31 V HN 0.716 nan 8.190 nan 0.000 0.468 32 T N -3.970 110.635 114.554 0.085 0.000 2.838 32 T HA 0.534 4.884 4.350 -0.000 0.000 0.292 32 T C -2.278 172.533 174.700 0.185 0.000 1.113 32 T CA -1.072 61.088 62.100 0.099 0.000 1.008 32 T CB 1.510 70.417 68.868 0.065 0.000 1.259 32 T HN 0.057 nan 8.240 nan 0.000 0.520 33 P HA 0.027 nan 4.420 nan 0.000 0.226 33 P C 0.668 178.082 177.300 0.190 0.000 1.146 33 P CA 0.958 64.123 63.100 0.109 0.000 0.773 33 P CB 0.250 31.976 31.700 0.044 0.000 0.772 34 K N -1.992 118.542 120.400 0.224 0.000 2.464 34 K HA 0.136 4.456 4.320 -0.000 0.000 0.206 34 K C 0.132 176.887 176.600 0.258 0.000 1.186 34 K CA -0.062 56.373 56.287 0.248 0.000 0.990 34 K CB 0.559 33.135 32.500 0.127 0.000 1.003 34 K HN 0.090 nan 8.250 nan 0.000 0.562 35 N N 0.779 119.575 118.700 0.160 0.000 2.361 35 N HA 0.282 5.022 4.740 -0.000 0.000 0.302 35 N C -1.007 174.424 175.510 -0.132 0.000 1.074 35 N CA -0.326 52.686 53.050 -0.063 0.000 0.850 35 N CB 1.266 39.700 38.487 -0.090 0.000 1.228 35 N HN -0.013 nan 8.380 nan 0.000 0.491 36 Y N -2.180 117.944 120.300 -0.295 0.000 2.625 36 Y HA 0.589 5.139 4.550 -0.000 0.000 0.338 36 Y C -1.341 174.454 175.900 -0.174 0.000 1.123 36 Y CA -1.151 56.697 58.100 -0.419 0.000 1.046 36 Y CB 1.529 39.411 38.460 -0.964 0.000 1.299 36 Y HN 0.196 nan 8.280 nan 0.000 0.464 37 D N 1.572 122.019 120.400 0.078 0.000 2.481 37 D HA 0.506 5.146 4.640 -0.000 0.000 0.244 37 D C -1.014 175.373 176.300 0.146 0.000 1.057 37 D CA -0.371 53.673 54.000 0.074 0.000 0.848 37 D CB 2.420 43.286 40.800 0.111 0.000 1.388 37 D HN 0.642 nan 8.370 nan 0.000 0.475 38 I N 3.389 123.995 120.570 0.060 0.000 2.331 38 I HA 0.339 4.508 4.170 -0.000 0.000 0.292 38 I C 0.024 176.087 176.117 -0.090 0.000 0.998 38 I CA -0.556 60.689 61.300 -0.091 0.000 1.267 38 I CB 1.328 39.205 38.000 -0.205 0.000 1.386 38 I HN 0.131 nan 8.210 nan 0.000 0.476 39 I N 6.801 127.322 120.570 -0.082 0.000 2.433 39 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 39 I C -0.406 175.607 176.117 -0.174 0.000 1.001 39 I CA -0.590 60.695 61.300 -0.025 0.000 1.119 39 I CB 1.452 39.540 38.000 0.147 0.000 1.289 39 I HN 0.495 nan 8.210 nan 0.000 0.438 40 K N 3.800 123.995 120.400 -0.340 0.000 2.426 40 K HA 0.912 5.232 4.320 -0.000 0.000 0.251 40 K C -0.394 175.737 176.600 -0.782 0.000 0.941 40 K CA -0.853 55.035 56.287 -0.664 0.000 0.808 40 K CB 2.815 35.067 32.500 -0.412 0.000 1.265 40 K HN 0.844 nan 8.250 nan 0.000 0.432 41 G N 0.256 108.370 108.800 -1.142 0.000 2.323 41 G HA2 0.201 4.161 3.960 -0.000 0.000 0.291 41 G HA3 0.201 4.161 3.960 -0.000 0.000 0.291 41 G C -1.353 173.300 174.900 -0.412 0.000 1.278 41 G CA -0.811 43.914 45.100 -0.626 0.000 0.860 41 G HN 0.633 nan 8.290 nan 0.000 0.504 42 c N 0.205 118.770 118.600 -0.058 0.000 2.398 42 c HA 0.960 5.530 4.570 -0.000 0.000 0.364 42 c C 0.896 175.134 174.090 0.247 0.000 1.219 42 c CA 0.823 57.198 56.329 0.076 0.000 2.312 42 c CB 0.296 42.829 42.510 0.040 0.000 2.428 42 c HN 1.502 nan 8.230 nan 0.000 0.564 43 A N 0.904 123.848 122.820 0.208 0.000 2.612 43 A HA 0.743 5.063 4.320 -0.000 0.000 0.293 43 A C 0.210 177.841 177.584 0.079 0.000 1.075 43 A CA 0.236 52.365 52.037 0.154 0.000 0.680 43 A CB 0.325 19.416 19.000 0.152 0.000 1.279 43 A HN 1.191 nan 8.150 nan 0.000 0.411 44 A N -0.002 122.841 122.820 0.039 0.000 1.970 44 A HA 0.451 4.771 4.320 -0.000 0.000 0.216 44 A C 1.095 178.690 177.584 0.019 0.000 1.170 44 A CA 2.128 54.179 52.037 0.024 0.000 0.645 44 A CB -0.372 18.635 19.000 0.011 0.000 0.816 44 A HN 1.786 nan 8.150 nan 0.000 0.447 45 T N -4.496 110.063 114.554 0.009 0.000 2.841 45 T HA 0.381 4.731 4.350 -0.000 0.000 0.296 45 T C -0.489 174.205 174.700 -0.009 0.000 1.166 45 T CA -0.575 61.526 62.100 0.002 0.000 1.007 45 T CB 0.757 69.617 68.868 -0.012 0.000 1.253 45 T HN 0.272 nan 8.240 nan 0.000 0.511 46 c N 3.104 121.702 118.600 -0.002 0.000 2.638 46 c HA 0.362 4.932 4.570 -0.000 0.000 0.410 46 c C -2.030 172.011 174.090 -0.082 0.000 1.404 46 c CA -0.963 55.358 56.329 -0.013 0.000 1.651 46 c CB -1.091 41.429 42.510 0.017 0.000 2.495 46 c HN 0.638 nan 8.230 nan 0.000 0.606 47 P HA 0.040 nan 4.420 nan 0.000 0.264 47 P C -0.713 176.511 177.300 -0.127 0.000 1.183 47 P CA 0.323 63.278 63.100 -0.241 0.000 0.763 47 P CB 0.390 31.799 31.700 -0.484 0.000 0.807 48 K N 2.897 123.239 120.400 -0.096 0.000 2.416 48 K HA 0.190 4.509 4.320 -0.000 0.000 0.283 48 K C -1.117 175.461 176.600 -0.037 0.000 1.037 48 K CA -0.155 56.102 56.287 -0.050 0.000 0.995 48 K CB 0.206 32.682 32.500 -0.041 0.000 0.938 48 K HN 0.160 nan 8.250 nan 0.000 0.475 49 V N 5.339 125.249 119.914 -0.007 0.000 2.409 49 V HA 0.116 4.236 4.120 -0.000 0.000 0.291 49 V C 0.025 176.134 176.094 0.024 0.000 1.020 49 V CA -0.525 61.787 62.300 0.021 0.000 0.848 49 V CB 1.415 33.267 31.823 0.048 0.000 0.990 49 V HN 1.037 nan 8.190 nan 0.000 0.430 50 D N 2.313 122.731 120.400 0.030 0.000 2.520 50 D HA -0.010 4.629 4.640 -0.000 0.000 0.223 50 D C 0.635 176.956 176.300 0.036 0.000 1.186 50 D CA 0.084 54.099 54.000 0.025 0.000 0.821 50 D CB -0.023 40.787 40.800 0.016 0.000 1.072 50 D HN 0.679 nan 8.370 nan 0.000 0.518 51 N N 0.210 118.945 118.700 0.058 0.000 2.234 51 N HA 0.083 4.823 4.740 -0.000 0.000 0.227 51 N C -0.502 175.044 175.510 0.060 0.000 1.151 51 N CA -0.450 52.641 53.050 0.068 0.000 0.865 51 N CB -0.354 38.201 38.487 0.113 0.000 1.066 51 N HN -0.165 nan 8.380 nan 0.000 0.515 52 N N -0.441 118.286 118.700 0.046 0.000 2.753 52 N HA -0.168 4.572 4.740 -0.000 0.000 0.251 52 N C -1.439 174.101 175.510 0.051 0.000 1.097 52 N CA 0.809 53.874 53.050 0.025 0.000 0.786 52 N CB -1.009 37.466 38.487 -0.020 0.000 1.137 52 N HN 0.455 nan 8.380 nan 0.000 0.566 53 D N 0.944 121.424 120.400 0.132 0.000 2.425 53 D HA 0.147 4.787 4.640 -0.000 0.000 0.247 53 D C -1.999 174.436 176.300 0.226 0.000 1.147 53 D CA -0.931 53.212 54.000 0.238 0.000 0.879 53 D CB 0.522 41.512 40.800 0.317 0.000 1.179 53 D HN 0.109 nan 8.370 nan 0.000 0.456 54 P HA 0.235 nan 4.420 nan 0.000 0.269 54 P C -0.398 177.183 177.300 0.468 0.000 1.209 54 P CA -0.066 63.164 63.100 0.217 0.000 0.776 54 P CB 0.783 32.475 31.700 -0.012 0.000 0.876 55 I N 1.316 122.116 120.570 0.384 0.000 2.752 55 I HA 0.559 4.729 4.170 -0.000 0.000 0.295 55 I C -1.091 175.247 176.117 0.370 0.000 1.219 55 I CA -1.217 60.321 61.300 0.395 0.000 1.030 55 I CB 2.131 40.262 38.000 0.218 0.000 1.259 55 I HN 0.121 nan 8.210 nan 0.000 0.423 56 R N 6.320 127.034 120.500 0.357 0.000 2.439 56 R HA 0.636 4.976 4.340 -0.000 0.000 0.310 56 R C -2.154 174.258 176.300 0.187 0.000 0.955 56 R CA -0.180 56.081 56.100 0.268 0.000 0.853 56 R CB 1.166 31.652 30.300 0.311 0.000 1.171 56 R HN 0.638 nan 8.270 nan 0.000 0.449 57 c N 4.916 123.606 118.600 0.149 0.000 2.408 57 c HA 0.812 5.382 4.570 -0.000 0.000 0.321 57 c C -0.505 173.641 174.090 0.093 0.000 1.245 57 c CA -0.449 55.959 56.329 0.132 0.000 1.523 57 c CB 0.043 42.620 42.510 0.112 0.000 2.178 57 c HN 1.004 nan 8.230 nan 0.000 0.488 58 c N 0.655 119.302 118.600 0.078 0.000 3.288 58 c HA 0.912 5.482 4.570 -0.000 0.000 0.318 58 c C 0.596 174.711 174.090 0.042 0.000 1.356 58 c CA -0.274 56.087 56.329 0.054 0.000 1.359 58 c CB 1.084 43.622 42.510 0.047 0.000 1.688 58 c HN 1.039 nan 8.230 nan 0.000 0.467 59 G N 0.355 109.174 108.800 0.032 0.000 3.774 59 G HA2 0.506 4.466 3.960 -0.000 0.000 0.287 59 G HA3 0.506 4.466 3.960 -0.000 0.000 0.287 59 G C 0.123 175.032 174.900 0.016 0.000 1.030 59 G CA 0.590 45.705 45.100 0.025 0.000 0.824 59 G HN 1.244 nan 8.290 nan 0.000 0.518 60 T N -2.330 112.232 114.554 0.013 0.000 2.912 60 T HA 0.451 4.801 4.350 -0.000 0.000 0.288 60 T C -0.829 173.870 174.700 -0.000 0.000 1.030 60 T CA -0.783 61.321 62.100 0.007 0.000 1.020 60 T CB 2.328 71.201 68.868 0.009 0.000 1.056 60 T HN -0.134 nan 8.240 nan 0.000 0.480 61 D N 1.975 122.373 120.400 -0.003 0.000 2.586 61 D HA 0.064 4.704 4.640 -0.000 0.000 0.234 61 D C 0.615 176.906 176.300 -0.015 0.000 1.132 61 D CA 0.782 54.776 54.000 -0.011 0.000 0.860 61 D CB 0.245 41.040 40.800 -0.009 0.000 1.159 61 D HN 0.717 nan 8.370 nan 0.000 0.490 62 K N 0.557 120.941 120.400 -0.027 0.000 3.020 62 K HA -0.255 4.064 4.320 -0.000 0.000 0.266 62 K C 1.206 177.789 176.600 -0.027 0.000 1.067 62 K CA 0.755 57.021 56.287 -0.035 0.000 0.780 62 K CB -2.202 30.280 32.500 -0.029 0.000 1.220 62 K HN 0.702 nan 8.250 nan 0.000 0.483 63 c N -0.162 118.426 118.600 -0.020 0.000 2.472 63 c HA 0.014 4.584 4.570 -0.000 0.000 0.278 63 c C 1.514 175.600 174.090 -0.008 0.000 1.447 63 c CA 0.405 56.732 56.329 -0.004 0.000 1.773 63 c CB -0.798 41.718 42.510 0.008 0.000 1.793 63 c HN 0.568 nan 8.230 nan 0.000 0.544 64 N N 2.086 120.759 118.700 -0.045 0.000 2.327 64 N HA 0.027 4.767 4.740 -0.000 0.000 0.231 64 N C -0.264 175.181 175.510 -0.108 0.000 1.130 64 N CA -0.021 52.978 53.050 -0.085 0.000 0.845 64 N CB -0.709 37.684 38.487 -0.158 0.000 1.073 64 N HN 0.754 nan 8.380 nan 0.000 0.496 65 D N 0.000 120.365 120.400 -0.058 0.000 0.000 65 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 65 D CA 0.000 53.970 54.000 -0.050 0.000 0.000 65 D CB 0.000 40.788 40.800 -0.020 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000