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 4otb_1_G DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHILEG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.001 0.000 1.155 1 P CA 0.000 63.100 63.100 0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 0.000 0.000 0.726 2 I N 1.145 121.715 120.570 0.000 0.000 2.500 2 I HA 0.670 4.840 4.170 0.000 0.000 0.286 2 I C -0.322 175.795 176.117 -0.000 0.000 1.063 2 I CA -0.628 60.671 61.300 -0.002 0.000 1.062 2 I CB 2.052 40.051 38.000 -0.001 0.000 1.223 2 I HN 0.558 nan 8.210 nan 0.000 0.435 3 A N 5.934 128.751 122.820 -0.005 0.000 2.317 3 A HA 0.654 4.974 4.320 0.000 0.000 0.327 3 A C -0.703 176.872 177.584 -0.015 0.000 1.178 3 A CA -0.478 51.557 52.037 -0.004 0.000 0.817 3 A CB 1.460 20.457 19.000 -0.004 0.000 1.189 3 A HN 0.722 nan 8.150 nan 0.000 0.489 4 Q N 2.433 122.227 119.800 -0.009 0.000 2.357 4 Q HA 0.595 4.935 4.340 0.000 0.000 0.266 4 Q C -1.704 174.274 176.000 -0.036 0.000 1.021 4 Q CA -0.374 55.404 55.803 -0.042 0.000 0.784 4 Q CB 0.878 29.601 28.738 -0.026 0.000 1.243 4 Q HN 0.703 nan 8.270 nan 0.000 0.465 5 I N 3.150 123.666 120.570 -0.089 0.000 2.377 5 I HA 0.271 4.441 4.170 0.000 0.000 0.293 5 I C -0.689 175.334 176.117 -0.156 0.000 0.987 5 I CA -0.661 60.603 61.300 -0.059 0.000 1.185 5 I CB 1.350 39.322 38.000 -0.045 0.000 1.341 5 I HN 0.599 nan 8.210 nan 0.000 0.455 6 H N 6.499 125.526 119.070 -0.072 0.000 2.556 6 H HA 0.620 5.176 4.556 0.000 0.000 0.310 6 H C -0.436 174.792 175.328 -0.166 0.000 1.057 6 H CA -0.410 55.570 56.048 -0.113 0.000 1.264 6 H CB 0.950 30.634 29.762 -0.130 0.000 1.404 6 H HN 0.482 nan 8.280 nan 0.000 0.462 7 I N 0.351 120.874 120.570 -0.078 0.000 2.785 7 I HA 0.435 4.605 4.170 0.000 0.000 0.302 7 I C -0.932 175.112 176.117 -0.122 0.000 1.069 7 I CA -1.245 59.988 61.300 -0.111 0.000 1.045 7 I CB 1.996 39.953 38.000 -0.073 0.000 1.236 7 I HN 0.324 nan 8.210 nan 0.000 0.429 8 L N 3.662 124.806 121.223 -0.132 0.000 2.426 8 L HA 0.177 4.517 4.340 0.000 0.000 0.271 8 L C 0.881 177.723 176.870 -0.046 0.000 1.169 8 L CA -0.132 54.657 54.840 -0.085 0.000 0.836 8 L CB 0.586 42.620 42.059 -0.042 0.000 1.112 8 L HN 0.754 nan 8.230 nan 0.000 0.465 9 E N 2.197 122.377 120.200 -0.033 0.000 2.437 9 E HA 0.195 4.545 4.350 0.000 0.000 0.263 9 E C 0.670 177.258 176.600 -0.020 0.000 1.030 9 E CA 0.383 56.766 56.400 -0.027 0.000 0.934 9 E CB 0.658 30.340 29.700 -0.029 0.000 0.943 9 E HN 0.810 nan 8.360 nan 0.000 0.444 10 G N 2.730 111.519 108.800 -0.019 0.000 2.551 10 G HA2 -0.155 3.805 3.960 0.000 0.000 0.186 10 G HA3 -0.155 3.805 3.960 0.000 0.000 0.186 10 G C 0.106 174.999 174.900 -0.012 0.000 1.002 10 G CA -0.454 44.638 45.100 -0.013 0.000 0.723 10 G HN 0.441 nan 8.290 nan 0.000 0.481 11 R N 1.554 122.044 120.500 -0.016 0.000 2.577 11 R HA 0.602 4.942 4.340 0.000 0.000 0.269 11 R C 0.872 177.164 176.300 -0.013 0.000 1.084 11 R CA 0.435 56.526 56.100 -0.014 0.000 1.163 11 R CB 0.781 31.071 30.300 -0.017 0.000 1.100 11 R HN 0.560 nan 8.270 nan 0.000 0.547 12 S N -0.362 115.331 115.700 -0.011 0.000 2.669 12 S HA 0.101 4.571 4.470 0.000 0.000 0.270 12 S C 0.453 175.046 174.600 -0.012 0.000 1.225 12 S CA -0.715 57.479 58.200 -0.011 0.000 0.991 12 S CB 0.966 64.161 63.200 -0.008 0.000 0.987 12 S HN 0.422 nan 8.310 nan 0.000 0.552 13 D N 0.910 121.304 120.400 -0.011 0.000 2.117 13 D HA -0.048 4.592 4.640 0.000 0.000 0.197 13 D C 1.788 178.081 176.300 -0.011 0.000 0.987 13 D CA 1.446 55.439 54.000 -0.012 0.000 0.829 13 D CB -0.335 40.459 40.800 -0.011 0.000 0.961 13 D HN 0.718 nan 8.370 nan 0.000 0.460 14 E N 0.370 120.564 120.200 -0.010 0.000 2.110 14 E HA -0.135 4.215 4.350 0.000 0.000 0.193 14 E C 2.040 178.635 176.600 -0.009 0.000 0.988 14 E CA 0.693 57.088 56.400 -0.009 0.000 0.804 14 E CB -0.172 29.523 29.700 -0.007 0.000 0.745 14 E HN 0.351 nan 8.360 nan 0.000 0.458 15 Q N 0.349 120.143 119.800 -0.010 0.000 2.119 15 Q HA -0.096 4.244 4.340 0.000 0.000 0.201 15 Q C 1.759 177.751 176.000 -0.013 0.000 0.972 15 Q CA 1.163 56.959 55.803 -0.011 0.000 0.847 15 Q CB 0.072 28.803 28.738 -0.011 0.000 0.903 15 Q HN 0.192 nan 8.270 nan 0.000 0.433 16 K N 0.108 120.498 120.400 -0.016 0.000 2.228 16 K HA -0.114 4.206 4.320 0.000 0.000 0.202 16 K C 1.799 178.388 176.600 -0.018 0.000 1.051 16 K CA 0.707 56.983 56.287 -0.020 0.000 0.960 16 K CB 0.086 32.572 32.500 -0.023 0.000 0.743 16 K HN 0.208 nan 8.250 nan 0.000 0.458 17 E N 0.642 120.833 120.200 -0.015 0.000 2.152 17 E HA -0.119 4.231 4.350 0.000 0.000 0.192 17 E C 1.460 178.053 176.600 -0.012 0.000 0.983 17 E CA 1.071 57.463 56.400 -0.013 0.000 0.818 17 E CB 0.240 29.933 29.700 -0.011 0.000 0.758 17 E HN 0.103 nan 8.360 nan 0.000 0.467 18 T N 1.284 115.831 114.554 -0.011 0.000 2.737 18 T HA -0.131 4.219 4.350 0.000 0.000 0.265 18 T C 1.753 176.447 174.700 -0.010 0.000 1.038 18 T CA 1.008 63.102 62.100 -0.009 0.000 1.144 18 T CB -0.229 68.635 68.868 -0.008 0.000 0.866 18 T HN 0.131 nan 8.240 nan 0.000 0.434 19 L N 1.211 122.427 121.223 -0.012 0.000 2.012 19 L HA -0.021 4.320 4.340 0.000 0.000 0.210 19 L C 2.138 179.000 176.870 -0.014 0.000 1.073 19 L CA 1.667 56.499 54.840 -0.013 0.000 0.748 19 L CB -0.648 41.401 42.059 -0.018 0.000 0.891 19 L HN 0.279 nan 8.230 nan 0.000 0.431 20 I N -0.565 119.995 120.570 -0.016 0.000 2.286 20 I HA -0.310 3.860 4.170 0.000 0.000 0.248 20 I C 2.746 178.856 176.117 -0.012 0.000 1.115 20 I CA 1.674 62.964 61.300 -0.016 0.000 1.392 20 I CB -0.310 37.679 38.000 -0.018 0.000 1.065 20 I HN 0.408 nan 8.210 nan 0.000 0.418 21 R N 0.928 121.422 120.500 -0.010 0.000 2.057 21 R HA -0.134 4.206 4.340 0.000 0.000 0.229 21 R C 2.120 178.416 176.300 -0.007 0.000 1.136 21 R CA 1.243 57.338 56.100 -0.008 0.000 0.952 21 R CB -0.259 30.036 30.300 -0.007 0.000 0.848 21 R HN 0.166 nan 8.270 nan 0.000 0.430 22 E N 0.720 120.916 120.200 -0.007 0.000 2.023 22 E HA -0.161 4.189 4.350 0.000 0.000 0.196 22 E C 2.186 178.783 176.600 -0.005 0.000 1.003 22 E CA 1.645 58.042 56.400 -0.005 0.000 0.809 22 E CB -0.471 29.227 29.700 -0.005 0.000 0.755 22 E HN 0.256 nan 8.360 nan 0.000 0.449 23 V N 1.385 121.295 119.914 -0.006 0.000 2.392 23 V HA -0.221 3.899 4.120 0.000 0.000 0.249 23 V C 2.461 178.552 176.094 -0.005 0.000 1.059 23 V CA 1.771 64.068 62.300 -0.005 0.000 1.051 23 V CB -0.462 31.356 31.823 -0.008 0.000 0.658 23 V HN 0.175 nan 8.190 nan 0.000 0.455 24 S N -0.789 114.907 115.700 -0.006 0.000 2.383 24 S HA -0.199 4.271 4.470 0.000 0.000 0.227 24 S C 1.959 176.557 174.600 -0.004 0.000 1.026 24 S CA 1.513 59.710 58.200 -0.006 0.000 0.981 24 S CB -0.145 63.050 63.200 -0.007 0.000 0.818 24 S HN 0.692 nan 8.310 nan 0.000 0.472 25 E N 0.940 121.138 120.200 -0.004 0.000 2.072 25 E HA 0.030 4.380 4.350 0.000 0.000 0.190 25 E C 2.305 178.904 176.600 -0.002 0.000 0.982 25 E CA 0.790 57.188 56.400 -0.003 0.000 0.803 25 E CB -0.214 29.484 29.700 -0.003 0.000 0.755 25 E HN 0.467 nan 8.360 nan 0.000 0.453 26 A N 0.989 123.808 122.820 -0.001 0.000 1.908 26 A HA -0.208 4.112 4.320 0.000 0.000 0.218 26 A C 2.144 179.729 177.584 0.000 0.000 1.181 26 A CA 1.223 53.260 52.037 -0.000 0.000 0.627 26 A CB -0.597 18.403 19.000 0.000 0.000 0.818 26 A HN 0.178 nan 8.150 nan 0.000 0.445 27 I N -1.204 119.366 120.570 -0.000 0.000 2.233 27 I HA -0.181 3.989 4.170 0.000 0.000 0.243 27 I C 2.837 178.954 176.117 0.000 0.000 1.093 27 I CA 1.355 62.655 61.300 0.000 0.000 1.380 27 I CB -0.336 37.663 38.000 -0.000 0.000 1.067 27 I HN 0.418 nan 8.210 nan 0.000 0.413 28 S N 1.192 116.892 115.700 -0.001 0.000 2.353 28 S HA -0.268 4.202 4.470 0.000 0.000 0.222 28 S C 2.266 176.866 174.600 -0.000 0.000 1.035 28 S CA 2.080 60.280 58.200 -0.001 0.000 1.025 28 S CB -0.276 62.923 63.200 -0.001 0.000 0.902 28 S HN 0.463 nan 8.310 nan 0.000 0.440 29 R N -0.083 120.417 120.500 -0.000 0.000 2.119 29 R HA 0.142 4.482 4.340 0.000 0.000 0.222 29 R C 2.250 178.551 176.300 0.001 0.000 1.088 29 R CA 1.638 57.738 56.100 0.000 0.000 0.984 29 R CB -0.760 29.541 30.300 0.000 0.000 0.884 29 R HN 0.291 nan 8.270 nan 0.000 0.447 30 S N 0.720 116.421 115.700 0.001 0.000 2.402 30 S HA 0.093 4.563 4.470 0.000 0.000 0.229 30 S C 1.530 176.131 174.600 0.002 0.000 1.021 30 S CA 0.913 59.114 58.200 0.002 0.000 0.974 30 S CB 0.055 63.256 63.200 0.002 0.000 0.800 30 S HN 0.350 nan 8.310 nan 0.000 0.484 31 L N 0.352 121.576 121.223 0.001 0.000 2.766 31 L HA 0.279 4.619 4.340 0.000 0.000 0.242 31 L C 0.120 176.991 176.870 0.001 0.000 1.136 31 L CA -0.021 54.820 54.840 0.001 0.000 0.933 31 L CB 0.055 42.114 42.059 0.002 0.000 1.241 31 L HN 0.073 nan 8.230 nan 0.000 0.522 32 D N 1.632 122.032 120.400 0.001 0.000 2.772 32 D HA -0.163 4.477 4.640 0.000 0.000 0.233 32 D C 0.234 176.534 176.300 0.000 0.000 1.143 32 D CA 0.876 54.876 54.000 0.000 0.000 0.700 32 D CB -0.199 40.601 40.800 0.001 0.000 1.076 32 D HN 0.395 nan 8.370 nan 0.000 0.430 33 A N 0.746 123.566 122.820 0.000 0.000 2.312 33 A HA 0.664 4.984 4.320 0.000 0.000 0.328 33 A C -2.235 175.348 177.584 -0.001 0.000 1.158 33 A CA -1.107 50.930 52.037 -0.000 0.000 0.821 33 A CB 1.098 20.098 19.000 -0.000 0.000 1.170 33 A HN 0.022 nan 8.150 nan 0.000 0.490 34 P HA 0.032 nan 4.420 nan 0.000 0.267 34 P C 0.817 178.116 177.300 -0.002 0.000 1.209 34 P CA -0.209 62.890 63.100 -0.001 0.000 0.763 34 P CB 0.735 32.434 31.700 -0.001 0.000 0.816 35 L N 4.571 125.793 121.223 -0.002 0.000 2.089 35 L HA -0.218 4.122 4.340 0.000 0.000 0.213 35 L C 2.525 179.393 176.870 -0.003 0.000 1.079 35 L CA 2.866 57.705 54.840 -0.003 0.000 0.758 35 L CB -1.522 40.535 42.059 -0.003 0.000 0.891 35 L HN 0.527 nan 8.230 nan 0.000 0.433 36 T N -3.427 111.125 114.554 -0.003 0.000 2.946 36 T HA -0.155 4.196 4.350 0.000 0.000 0.271 36 T C 1.857 176.555 174.700 -0.003 0.000 1.104 36 T CA 1.504 63.602 62.100 -0.003 0.000 1.114 36 T CB -0.602 68.265 68.868 -0.003 0.000 0.867 36 T HN 0.590 nan 8.240 nan 0.000 0.513 37 S N 0.058 115.756 115.700 -0.003 0.000 2.503 37 S HA 0.242 4.712 4.470 0.000 0.000 0.217 37 S C 0.632 175.230 174.600 -0.003 0.000 0.999 37 S CA -0.336 57.862 58.200 -0.003 0.000 0.914 37 S CB -0.385 62.814 63.200 -0.002 0.000 0.782 37 S HN 0.355 nan 8.310 nan 0.000 0.520 38 V N 3.354 123.266 119.914 -0.004 0.000 2.637 38 V HA 0.334 4.454 4.120 0.000 0.000 0.296 38 V C 0.328 176.419 176.094 -0.006 0.000 1.046 38 V CA -0.079 62.219 62.300 -0.004 0.000 1.066 38 V CB 0.292 32.112 31.823 -0.004 0.000 0.968 38 V HN 0.408 nan 8.190 nan 0.000 0.483 39 R N 3.501 123.997 120.500 -0.007 0.000 2.476 39 R HA 0.657 4.997 4.340 0.000 0.000 0.305 39 R C -1.480 174.812 176.300 -0.013 0.000 0.965 39 R CA -0.566 55.528 56.100 -0.010 0.000 0.867 39 R CB 2.123 32.417 30.300 -0.009 0.000 1.176 39 R HN 0.504 nan 8.270 nan 0.000 0.447 40 V N 4.840 124.744 119.914 -0.017 0.000 2.628 40 V HA 0.595 4.715 4.120 0.000 0.000 0.306 40 V C 0.045 176.120 176.094 -0.032 0.000 1.045 40 V CA -0.772 61.515 62.300 -0.023 0.000 0.905 40 V CB 2.426 34.236 31.823 -0.022 0.000 0.997 40 V HN 0.606 nan 8.190 nan 0.000 0.436 41 I N 4.617 125.160 120.570 -0.045 0.000 2.499 41 I HA 0.493 4.663 4.170 0.000 0.000 0.288 41 I C -0.842 175.220 176.117 -0.092 0.000 1.048 41 I CA -0.303 60.960 61.300 -0.061 0.000 1.062 41 I CB 2.054 40.015 38.000 -0.064 0.000 1.238 41 I HN 0.421 nan 8.210 nan 0.000 0.426 42 I N 5.127 125.642 120.570 -0.091 0.000 2.392 42 I HA 0.378 4.548 4.170 0.000 0.000 0.295 42 I C -0.292 175.737 176.117 -0.147 0.000 0.985 42 I CA -0.187 61.045 61.300 -0.114 0.000 1.221 42 I CB 1.886 39.840 38.000 -0.077 0.000 1.366 42 I HN 0.475 nan 8.210 nan 0.000 0.467 43 T N 5.169 119.586 114.554 -0.228 0.000 2.847 43 T HA 0.287 4.637 4.350 0.000 0.000 0.291 43 T C -0.440 174.169 174.700 -0.152 0.000 0.998 43 T CA -0.661 61.298 62.100 -0.235 0.000 0.967 43 T CB 0.960 69.539 68.868 -0.483 0.000 0.954 43 T HN 0.472 nan 8.240 nan 0.000 0.441 44 E N 2.922 123.079 120.200 -0.071 0.000 2.313 44 E HA 0.475 4.825 4.350 0.000 0.000 0.272 44 E C -0.446 176.158 176.600 0.006 0.000 1.038 44 E CA -0.399 55.977 56.400 -0.040 0.000 0.863 44 E CB 1.061 30.742 29.700 -0.032 0.000 1.060 44 E HN 0.485 nan 8.360 nan 0.000 0.402 45 M N 1.768 121.369 119.600 0.000 0.000 2.383 45 M HA 0.408 4.889 4.480 0.000 0.000 0.325 45 M C -0.474 175.838 176.300 0.019 0.000 1.092 45 M CA -0.755 54.578 55.300 0.055 0.000 0.961 45 M CB 2.061 34.673 32.600 0.020 0.000 1.672 45 M HN 0.483 nan 8.290 nan 0.000 0.438 46 A N 2.680 125.490 122.820 -0.017 0.000 2.425 46 A HA 0.260 4.580 4.320 0.000 0.000 0.249 46 A C 0.985 178.544 177.584 -0.042 0.000 1.084 46 A CA -0.401 51.552 52.037 -0.140 0.000 0.781 46 A CB 0.367 19.088 19.000 -0.465 0.000 1.019 46 A HN 0.938 nan 8.150 nan 0.000 0.490 47 K N 2.262 122.653 120.400 -0.016 0.000 2.293 47 K HA -0.181 4.139 4.320 0.000 0.000 0.204 47 K C 1.447 178.094 176.600 0.078 0.000 1.045 47 K CA 1.663 57.982 56.287 0.053 0.000 0.933 47 K CB -0.244 32.274 32.500 0.030 0.000 0.736 47 K HN 0.784 nan 8.250 nan 0.000 0.463 48 G N -0.470 108.339 108.800 0.015 0.000 3.189 48 G HA2 -0.050 3.910 3.960 0.000 0.000 0.225 48 G HA3 -0.050 3.910 3.960 0.000 0.000 0.225 48 G C 0.600 175.639 174.900 0.231 0.000 1.159 48 G CA -0.221 44.921 45.100 0.070 0.000 0.763 48 G HN 0.447 nan 8.290 nan 0.000 0.549 49 H N -1.396 117.738 119.070 0.106 0.000 2.592 49 H HA 0.287 4.843 4.556 0.000 0.000 0.279 49 H C -0.894 174.559 175.328 0.209 0.000 1.089 49 H CA -0.575 55.542 56.048 0.116 0.000 1.150 49 H CB 0.826 30.643 29.762 0.092 0.000 1.575 49 H HN 0.210 nan 8.280 nan 0.000 0.547 50 F N 1.467 121.488 119.950 0.118 0.000 2.499 50 F HA 0.518 5.045 4.527 -0.000 0.000 0.333 50 F C -0.109 175.712 175.800 0.036 0.000 1.138 50 F CA -1.018 57.018 58.000 0.060 0.000 0.945 50 F CB 1.317 40.348 39.000 0.052 0.000 1.181 50 F HN -0.086 nan 8.300 nan 0.000 0.435 51 G N 6.190 114.772 108.800 -0.363 0.000 2.379 51 G HA2 0.646 4.606 3.960 0.000 0.000 0.327 51 G HA3 0.646 4.606 3.960 0.000 0.000 0.327 51 G C -1.481 173.047 174.900 -0.620 0.000 1.145 51 G CA -0.621 44.246 45.100 -0.389 0.000 0.905 51 G HN 0.587 nan 8.290 nan 0.000 0.466 52 I N 1.600 121.907 120.570 -0.437 0.000 2.476 52 I HA 0.430 4.600 4.170 0.000 0.000 0.281 52 I C 0.916 176.925 176.117 -0.181 0.000 1.040 52 I CA -0.063 61.028 61.300 -0.348 0.000 1.094 52 I CB 1.952 39.762 38.000 -0.317 0.000 1.219 52 I HN 0.884 nan 8.210 nan 0.000 0.450 53 G N 3.955 112.673 108.800 -0.137 0.000 2.155 53 G HA2 -0.140 3.820 3.960 0.000 0.000 0.257 53 G HA3 -0.140 3.820 3.960 0.000 0.000 0.257 53 G C 1.008 175.863 174.900 -0.076 0.000 0.983 53 G CA 0.368 45.416 45.100 -0.086 0.000 0.676 53 G HN 1.543 nan 8.290 nan 0.000 0.528 54 G N -1.769 106.976 108.800 -0.092 0.000 2.232 54 G HA2 -0.180 3.780 3.960 0.000 0.000 0.226 54 G HA3 -0.180 3.780 3.960 0.000 0.000 0.226 54 G C 0.073 174.934 174.900 -0.065 0.000 0.996 54 G CA 0.743 45.802 45.100 -0.069 0.000 0.626 54 G HN 0.947 nan 8.290 nan 0.000 0.509 55 E N 0.233 120.387 120.200 -0.077 0.000 2.242 55 E HA 0.618 4.968 4.350 0.000 0.000 0.275 55 E C 0.229 176.782 176.600 -0.078 0.000 1.002 55 E CA -0.880 55.483 56.400 -0.062 0.000 0.841 55 E CB 1.767 31.437 29.700 -0.051 0.000 1.109 55 E HN 0.176 nan 8.360 nan 0.000 0.394 56 L N 1.460 122.658 121.223 -0.042 0.000 2.461 56 L HA 0.025 4.365 4.340 0.000 0.000 0.272 56 L C 1.485 178.343 176.870 -0.020 0.000 1.197 56 L CA 0.652 55.478 54.840 -0.023 0.000 0.836 56 L CB 0.577 42.644 42.059 0.013 0.000 1.105 56 L HN 0.764 nan 8.230 nan 0.000 0.477 57 A N 1.547 124.377 122.820 0.017 0.000 1.933 57 A HA -0.185 4.135 4.320 0.000 0.000 0.218 57 A C 2.207 179.835 177.584 0.075 0.000 1.175 57 A CA 1.879 53.967 52.037 0.085 0.000 0.628 57 A CB -0.851 18.336 19.000 0.312 0.000 0.814 57 A HN 0.903 nan 8.150 nan 0.000 0.444 58 S N 0.165 115.902 115.700 0.062 0.000 2.399 58 S HA -0.113 4.357 4.470 0.000 0.000 0.231 58 S C 1.066 175.681 174.600 0.025 0.000 1.022 58 S CA 1.049 59.273 58.200 0.041 0.000 0.983 58 S CB -0.376 62.842 63.200 0.031 0.000 0.803 58 S HN 0.787 nan 8.310 nan 0.000 0.480 59 K N 0.000 120.410 120.400 0.016 0.000 0.000 59 K HA 0.000 4.320 4.320 0.000 0.000 0.000 59 K CA 0.000 56.292 56.287 0.008 0.000 0.000 59 K CB 0.000 32.502 32.500 0.004 0.000 0.000 59 K HN 0.000 nan 8.250 nan 0.000 0.000