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_B 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 0.000 177.300 177.300 -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 0.001 0.000 0.726 2 I N 1.108 121.678 120.570 0.000 0.000 2.468 2 I HA 0.668 4.838 4.170 0.000 0.000 0.285 2 I C -0.364 175.753 176.117 -0.000 0.000 1.039 2 I CA -0.633 60.666 61.300 -0.001 0.000 1.074 2 I CB 2.033 40.032 38.000 -0.001 0.000 1.228 2 I HN 0.553 nan 8.210 nan 0.000 0.436 3 A N 5.982 128.799 122.820 -0.004 0.000 2.318 3 A HA 0.646 4.966 4.320 0.000 0.000 0.324 3 A C -0.697 176.878 177.584 -0.014 0.000 1.170 3 A CA -0.479 51.556 52.037 -0.003 0.000 0.810 3 A CB 1.450 20.447 19.000 -0.004 0.000 1.198 3 A HN 0.724 nan 8.150 nan 0.000 0.484 4 Q N 2.570 122.365 119.800 -0.008 0.000 2.357 4 Q HA 0.592 4.932 4.340 0.000 0.000 0.266 4 Q C -1.701 174.279 176.000 -0.034 0.000 1.021 4 Q CA -0.383 55.396 55.803 -0.041 0.000 0.784 4 Q CB 0.848 29.570 28.738 -0.027 0.000 1.243 4 Q HN 0.700 nan 8.270 nan 0.000 0.465 5 I N 3.215 123.737 120.570 -0.081 0.000 2.359 5 I HA 0.260 4.430 4.170 0.000 0.000 0.294 5 I C -0.655 175.376 176.117 -0.143 0.000 0.987 5 I CA -0.629 60.639 61.300 -0.053 0.000 1.225 5 I CB 1.292 39.267 38.000 -0.042 0.000 1.366 5 I HN 0.604 nan 8.210 nan 0.000 0.466 6 H N 6.467 125.495 119.070 -0.069 0.000 2.556 6 H HA 0.612 5.168 4.556 0.000 0.000 0.310 6 H C -0.447 174.784 175.328 -0.162 0.000 1.057 6 H CA -0.407 55.576 56.048 -0.109 0.000 1.264 6 H CB 0.906 30.594 29.762 -0.123 0.000 1.404 6 H HN 0.472 nan 8.280 nan 0.000 0.462 7 I N 0.311 120.835 120.570 -0.077 0.000 2.785 7 I HA 0.432 4.602 4.170 0.000 0.000 0.302 7 I C -0.880 175.163 176.117 -0.123 0.000 1.069 7 I CA -1.241 59.992 61.300 -0.111 0.000 1.045 7 I CB 1.983 39.938 38.000 -0.074 0.000 1.236 7 I HN 0.315 nan 8.210 nan 0.000 0.429 8 L N 3.654 124.794 121.223 -0.137 0.000 2.426 8 L HA 0.177 4.517 4.340 0.000 0.000 0.271 8 L C 0.887 177.728 176.870 -0.048 0.000 1.169 8 L CA -0.126 54.659 54.840 -0.090 0.000 0.836 8 L CB 0.614 42.641 42.059 -0.053 0.000 1.112 8 L HN 0.768 nan 8.230 nan 0.000 0.465 9 E N 2.348 122.528 120.200 -0.033 0.000 2.437 9 E HA 0.170 4.520 4.350 0.000 0.000 0.263 9 E C 0.668 177.256 176.600 -0.020 0.000 1.030 9 E CA 0.410 56.794 56.400 -0.027 0.000 0.934 9 E CB 0.620 30.304 29.700 -0.027 0.000 0.943 9 E HN 0.813 nan 8.360 nan 0.000 0.444 10 G N 2.751 111.540 108.800 -0.018 0.000 2.485 10 G HA2 -0.154 3.806 3.960 0.000 0.000 0.181 10 G HA3 -0.154 3.806 3.960 0.000 0.000 0.181 10 G C 0.095 174.987 174.900 -0.013 0.000 0.999 10 G CA -0.428 44.664 45.100 -0.013 0.000 0.721 10 G HN 0.446 nan 8.290 nan 0.000 0.486 11 R N 1.476 121.966 120.500 -0.016 0.000 2.577 11 R HA 0.624 4.964 4.340 0.000 0.000 0.269 11 R C 0.863 177.155 176.300 -0.014 0.000 1.084 11 R CA 0.393 56.485 56.100 -0.014 0.000 1.163 11 R CB 0.846 31.136 30.300 -0.018 0.000 1.100 11 R HN 0.554 nan 8.270 nan 0.000 0.547 12 S N -0.374 115.319 115.700 -0.012 0.000 2.669 12 S HA 0.100 4.570 4.470 0.000 0.000 0.270 12 S C 0.456 175.049 174.600 -0.012 0.000 1.225 12 S CA -0.708 57.486 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 0.417 nan 8.310 nan 0.000 0.552 13 D N 0.955 121.348 120.400 -0.011 0.000 2.117 13 D HA -0.058 4.582 4.640 0.000 0.000 0.197 13 D C 1.788 178.082 176.300 -0.011 0.000 0.987 13 D CA 1.506 55.499 54.000 -0.012 0.000 0.829 13 D CB -0.333 40.461 40.800 -0.010 0.000 0.961 13 D HN 0.725 nan 8.370 nan 0.000 0.460 14 E N 0.354 120.548 120.200 -0.010 0.000 2.110 14 E HA -0.133 4.217 4.350 0.000 0.000 0.193 14 E C 2.052 178.647 176.600 -0.009 0.000 0.988 14 E CA 0.693 57.087 56.400 -0.009 0.000 0.804 14 E CB -0.166 29.530 29.700 -0.007 0.000 0.745 14 E HN 0.349 nan 8.360 nan 0.000 0.458 15 Q N 0.372 120.166 119.800 -0.010 0.000 2.119 15 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 15 Q C 1.760 177.752 176.000 -0.013 0.000 0.972 15 Q CA 1.179 56.976 55.803 -0.011 0.000 0.847 15 Q CB 0.068 28.799 28.738 -0.011 0.000 0.903 15 Q HN 0.194 nan 8.270 nan 0.000 0.433 16 K N 0.116 120.507 120.400 -0.016 0.000 2.228 16 K HA -0.116 4.204 4.320 0.000 0.000 0.202 16 K C 1.797 178.386 176.600 -0.018 0.000 1.051 16 K CA 0.714 56.990 56.287 -0.020 0.000 0.960 16 K CB 0.078 32.564 32.500 -0.023 0.000 0.743 16 K HN 0.216 nan 8.250 nan 0.000 0.458 17 E N 0.682 120.873 120.200 -0.015 0.000 2.107 17 E HA -0.118 4.232 4.350 0.000 0.000 0.191 17 E C 1.473 178.066 176.600 -0.012 0.000 0.982 17 E CA 1.062 57.454 56.400 -0.013 0.000 0.809 17 E CB 0.237 29.931 29.700 -0.011 0.000 0.756 17 E HN 0.102 nan 8.360 nan 0.000 0.459 18 T N 1.274 115.822 114.554 -0.011 0.000 2.737 18 T HA -0.132 4.218 4.350 0.000 0.000 0.265 18 T C 1.748 176.442 174.700 -0.010 0.000 1.038 18 T CA 0.993 63.088 62.100 -0.009 0.000 1.144 18 T CB -0.220 68.643 68.868 -0.008 0.000 0.866 18 T HN 0.125 nan 8.240 nan 0.000 0.434 19 L N 1.137 122.353 121.223 -0.012 0.000 2.012 19 L HA -0.004 4.336 4.340 0.000 0.000 0.210 19 L C 2.121 178.982 176.870 -0.014 0.000 1.073 19 L CA 1.644 56.476 54.840 -0.014 0.000 0.748 19 L CB -0.601 41.447 42.059 -0.018 0.000 0.891 19 L HN 0.282 nan 8.230 nan 0.000 0.431 20 I N -0.604 119.956 120.570 -0.016 0.000 2.286 20 I HA -0.294 3.876 4.170 0.000 0.000 0.248 20 I C 2.730 178.840 176.117 -0.012 0.000 1.115 20 I CA 1.578 62.868 61.300 -0.016 0.000 1.392 20 I CB -0.302 37.688 38.000 -0.018 0.000 1.065 20 I HN 0.396 nan 8.210 nan 0.000 0.418 21 R N 0.965 121.458 120.500 -0.010 0.000 2.057 21 R HA -0.136 4.204 4.340 0.000 0.000 0.229 21 R C 2.105 178.400 176.300 -0.007 0.000 1.136 21 R CA 1.261 57.356 56.100 -0.008 0.000 0.952 21 R CB -0.273 30.023 30.300 -0.007 0.000 0.848 21 R HN 0.161 nan 8.270 nan 0.000 0.430 22 E N 0.744 120.941 120.200 -0.007 0.000 2.023 22 E HA -0.161 4.189 4.350 0.000 0.000 0.196 22 E C 2.196 178.793 176.600 -0.005 0.000 1.003 22 E CA 1.645 58.041 56.400 -0.005 0.000 0.809 22 E CB -0.504 29.193 29.700 -0.005 0.000 0.755 22 E HN 0.255 nan 8.360 nan 0.000 0.449 23 V N 1.410 121.320 119.914 -0.006 0.000 2.392 23 V HA -0.225 3.895 4.120 0.000 0.000 0.249 23 V C 2.458 178.549 176.094 -0.005 0.000 1.059 23 V CA 1.794 64.091 62.300 -0.005 0.000 1.051 23 V CB -0.466 31.352 31.823 -0.008 0.000 0.658 23 V HN 0.177 nan 8.190 nan 0.000 0.455 24 S N -0.855 114.841 115.700 -0.006 0.000 2.383 24 S HA -0.192 4.278 4.470 0.000 0.000 0.227 24 S C 1.949 176.547 174.600 -0.004 0.000 1.026 24 S CA 1.477 59.674 58.200 -0.006 0.000 0.981 24 S CB -0.132 63.064 63.200 -0.007 0.000 0.818 24 S HN 0.696 nan 8.310 nan 0.000 0.472 25 E N 0.978 121.176 120.200 -0.004 0.000 2.076 25 E HA 0.031 4.381 4.350 0.000 0.000 0.190 25 E C 2.336 178.935 176.600 -0.002 0.000 0.979 25 E CA 0.788 57.187 56.400 -0.003 0.000 0.807 25 E CB -0.228 29.470 29.700 -0.003 0.000 0.761 25 E HN 0.461 nan 8.360 nan 0.000 0.454 26 A N 1.039 123.859 122.820 -0.001 0.000 1.948 26 A HA -0.217 4.103 4.320 0.000 0.000 0.220 26 A C 2.137 179.722 177.584 0.000 0.000 1.177 26 A CA 1.254 53.291 52.037 -0.000 0.000 0.636 26 A CB -0.624 18.376 19.000 0.000 0.000 0.815 26 A HN 0.181 nan 8.150 nan 0.000 0.449 27 I N -1.322 119.248 120.570 -0.000 0.000 2.233 27 I HA -0.177 3.993 4.170 0.000 0.000 0.243 27 I C 2.835 178.952 176.117 0.000 0.000 1.093 27 I CA 1.328 62.628 61.300 0.000 0.000 1.380 27 I CB -0.376 37.624 38.000 -0.000 0.000 1.067 27 I HN 0.422 nan 8.210 nan 0.000 0.413 28 S N 1.260 116.959 115.700 -0.001 0.000 2.359 28 S HA -0.278 4.192 4.470 0.000 0.000 0.223 28 S C 2.276 176.876 174.600 -0.000 0.000 1.039 28 S CA 2.160 60.359 58.200 -0.001 0.000 1.042 28 S CB -0.304 62.895 63.200 -0.001 0.000 0.915 28 S HN 0.457 nan 8.310 nan 0.000 0.439 29 R N -0.016 120.484 120.500 -0.000 0.000 2.115 29 R HA 0.109 4.449 4.340 0.000 0.000 0.226 29 R C 2.254 178.554 176.300 0.001 0.000 1.100 29 R CA 1.709 57.809 56.100 0.000 0.000 0.980 29 R CB -0.753 29.547 30.300 0.000 0.000 0.875 29 R HN 0.305 nan 8.270 nan 0.000 0.445 30 S N 0.745 116.446 115.700 0.001 0.000 2.402 30 S HA 0.087 4.557 4.470 0.000 0.000 0.229 30 S C 1.560 176.161 174.600 0.002 0.000 1.021 30 S CA 0.945 59.146 58.200 0.002 0.000 0.974 30 S CB 0.051 63.253 63.200 0.002 0.000 0.800 30 S HN 0.347 nan 8.310 nan 0.000 0.484 31 L N 0.425 121.649 121.223 0.001 0.000 2.693 31 L HA 0.276 4.616 4.340 0.000 0.000 0.235 31 L C 0.129 177.000 176.870 0.001 0.000 1.127 31 L CA -0.017 54.824 54.840 0.001 0.000 0.914 31 L CB 0.030 42.090 42.059 0.002 0.000 1.193 31 L HN 0.082 nan 8.230 nan 0.000 0.502 32 D N 1.565 121.965 120.400 0.001 0.000 2.772 32 D HA -0.161 4.479 4.640 0.000 0.000 0.233 32 D C 0.202 176.502 176.300 0.000 0.000 1.143 32 D CA 0.867 54.868 54.000 0.000 0.000 0.700 32 D CB -0.215 40.585 40.800 0.001 0.000 1.076 32 D HN 0.393 nan 8.370 nan 0.000 0.430 33 A N 0.733 123.553 122.820 0.000 0.000 2.312 33 A HA 0.680 5.000 4.320 0.000 0.000 0.328 33 A C -2.249 175.335 177.584 -0.001 0.000 1.158 33 A CA -1.114 50.923 52.037 -0.000 0.000 0.821 33 A CB 1.134 20.134 19.000 -0.000 0.000 1.170 33 A HN 0.028 nan 8.150 nan 0.000 0.490 34 P HA 0.026 nan 4.420 nan 0.000 0.267 34 P C 0.781 178.080 177.300 -0.002 0.000 1.209 34 P CA -0.186 62.913 63.100 -0.001 0.000 0.763 34 P CB 0.712 32.412 31.700 -0.001 0.000 0.816 35 L N 4.462 125.684 121.223 -0.002 0.000 2.081 35 L HA -0.199 4.141 4.340 0.000 0.000 0.212 35 L C 2.504 179.372 176.870 -0.003 0.000 1.080 35 L CA 2.794 57.632 54.840 -0.003 0.000 0.754 35 L CB -1.462 40.595 42.059 -0.003 0.000 0.893 35 L HN 0.525 nan 8.230 nan 0.000 0.433 36 T N -3.465 111.087 114.554 -0.003 0.000 2.977 36 T HA -0.136 4.214 4.350 0.000 0.000 0.271 36 T C 1.836 176.534 174.700 -0.003 0.000 1.105 36 T CA 1.404 63.502 62.100 -0.003 0.000 1.116 36 T CB -0.562 68.304 68.868 -0.003 0.000 0.878 36 T HN 0.576 nan 8.240 nan 0.000 0.509 37 S N 0.053 115.751 115.700 -0.003 0.000 2.503 37 S HA 0.253 4.723 4.470 0.000 0.000 0.217 37 S C 0.603 175.202 174.600 -0.003 0.000 0.999 37 S CA -0.372 57.827 58.200 -0.003 0.000 0.914 37 S CB -0.352 62.847 63.200 -0.002 0.000 0.782 37 S HN 0.345 nan 8.310 nan 0.000 0.520 38 V N 3.380 123.292 119.914 -0.003 0.000 2.572 38 V HA 0.335 4.455 4.120 0.000 0.000 0.291 38 V C 0.309 176.399 176.094 -0.006 0.000 1.039 38 V CA -0.068 62.229 62.300 -0.004 0.000 1.055 38 V CB 0.276 32.096 31.823 -0.004 0.000 0.969 38 V HN 0.405 nan 8.190 nan 0.000 0.482 39 R N 3.623 124.119 120.500 -0.007 0.000 2.476 39 R HA 0.629 4.969 4.340 0.000 0.000 0.305 39 R C -1.458 174.834 176.300 -0.012 0.000 0.965 39 R CA -0.549 55.545 56.100 -0.009 0.000 0.867 39 R CB 2.085 32.380 30.300 -0.008 0.000 1.176 39 R HN 0.507 nan 8.270 nan 0.000 0.447 40 V N 4.887 124.791 119.914 -0.016 0.000 2.581 40 V HA 0.593 4.713 4.120 0.000 0.000 0.303 40 V C 0.143 176.219 176.094 -0.031 0.000 1.041 40 V CA -0.763 61.523 62.300 -0.022 0.000 0.907 40 V CB 2.370 34.180 31.823 -0.021 0.000 0.994 40 V HN 0.602 nan 8.190 nan 0.000 0.442 41 I N 4.595 125.139 120.570 -0.043 0.000 2.478 41 I HA 0.490 4.660 4.170 0.000 0.000 0.287 41 I C -0.850 175.214 176.117 -0.089 0.000 1.042 41 I CA -0.314 60.950 61.300 -0.060 0.000 1.067 41 I CB 2.053 40.016 38.000 -0.063 0.000 1.233 41 I HN 0.420 nan 8.210 nan 0.000 0.431 42 I N 5.203 125.720 120.570 -0.089 0.000 2.359 42 I HA 0.364 4.534 4.170 0.000 0.000 0.294 42 I C -0.296 175.735 176.117 -0.143 0.000 0.987 42 I CA -0.175 61.059 61.300 -0.111 0.000 1.225 42 I CB 1.858 39.813 38.000 -0.075 0.000 1.366 42 I HN 0.481 nan 8.210 nan 0.000 0.466 43 T N 5.247 119.667 114.554 -0.223 0.000 2.815 43 T HA 0.294 4.644 4.350 0.000 0.000 0.289 43 T C -0.420 174.189 174.700 -0.152 0.000 1.000 43 T CA -0.677 61.283 62.100 -0.233 0.000 0.958 43 T CB 0.989 69.575 68.868 -0.471 0.000 0.944 43 T HN 0.467 nan 8.240 nan 0.000 0.442 44 E N 2.961 123.118 120.200 -0.072 0.000 2.313 44 E HA 0.462 4.812 4.350 0.000 0.000 0.272 44 E C -0.436 176.169 176.600 0.009 0.000 1.038 44 E CA -0.408 55.968 56.400 -0.039 0.000 0.863 44 E CB 1.078 30.759 29.700 -0.031 0.000 1.060 44 E HN 0.493 nan 8.360 nan 0.000 0.402 45 M N 1.794 121.398 119.600 0.006 0.000 2.383 45 M HA 0.412 4.892 4.480 0.000 0.000 0.325 45 M C -0.405 175.912 176.300 0.029 0.000 1.092 45 M CA -0.775 54.563 55.300 0.064 0.000 0.961 45 M CB 2.020 34.639 32.600 0.033 0.000 1.672 45 M HN 0.475 nan 8.290 nan 0.000 0.438 46 A N 2.689 125.510 122.820 0.002 0.000 2.425 46 A HA 0.250 4.570 4.320 0.000 0.000 0.249 46 A C 1.004 178.565 177.584 -0.038 0.000 1.084 46 A CA -0.397 51.561 52.037 -0.132 0.000 0.781 46 A CB 0.364 19.082 19.000 -0.469 0.000 1.019 46 A HN 0.936 nan 8.150 nan 0.000 0.490 47 K N 2.278 122.667 120.400 -0.017 0.000 2.228 47 K HA -0.180 4.140 4.320 0.000 0.000 0.205 47 K C 1.419 178.063 176.600 0.073 0.000 1.045 47 K CA 1.672 57.989 56.287 0.050 0.000 0.931 47 K CB -0.243 32.273 32.500 0.027 0.000 0.727 47 K HN 0.783 nan 8.250 nan 0.000 0.458 48 G N -0.463 108.340 108.800 0.005 0.000 3.284 48 G HA2 -0.034 3.926 3.960 0.000 0.000 0.236 48 G HA3 -0.034 3.926 3.960 0.000 0.000 0.236 48 G C 0.532 175.559 174.900 0.212 0.000 1.158 48 G CA -0.246 44.888 45.100 0.056 0.000 0.774 48 G HN 0.445 nan 8.290 nan 0.000 0.545 49 H N -1.415 117.719 119.070 0.107 0.000 2.784 49 H HA 0.280 4.836 4.556 0.000 0.000 0.273 49 H C -0.900 174.552 175.328 0.206 0.000 1.112 49 H CA -0.579 55.539 56.048 0.115 0.000 1.162 49 H CB 0.913 30.732 29.762 0.094 0.000 1.586 49 H HN 0.218 nan 8.280 nan 0.000 0.548 50 F N 1.579 121.600 119.950 0.118 0.000 2.499 50 F HA 0.528 5.055 4.527 -0.000 0.000 0.333 50 F C -0.047 175.775 175.800 0.036 0.000 1.138 50 F CA -0.983 57.053 58.000 0.061 0.000 0.945 50 F CB 1.254 40.285 39.000 0.052 0.000 1.181 50 F HN -0.080 nan 8.300 nan 0.000 0.435 51 G N 6.123 114.685 108.800 -0.397 0.000 2.388 51 G HA2 0.653 4.613 3.960 0.000 0.000 0.330 51 G HA3 0.653 4.613 3.960 0.000 0.000 0.330 51 G C -1.500 173.021 174.900 -0.631 0.000 1.142 51 G CA -0.638 44.225 45.100 -0.396 0.000 0.908 51 G HN 0.594 nan 8.290 nan 0.000 0.473 52 I N 1.380 121.690 120.570 -0.433 0.000 2.468 52 I HA 0.428 4.598 4.170 0.000 0.000 0.284 52 I C 0.904 176.913 176.117 -0.179 0.000 1.038 52 I CA -0.057 61.036 61.300 -0.345 0.000 1.083 52 I CB 2.002 39.818 38.000 -0.308 0.000 1.223 52 I HN 0.894 nan 8.210 nan 0.000 0.443 53 G N 3.963 112.682 108.800 -0.135 0.000 2.166 53 G HA2 -0.142 3.818 3.960 0.000 0.000 0.260 53 G HA3 -0.142 3.818 3.960 0.000 0.000 0.260 53 G C 1.011 175.866 174.900 -0.076 0.000 0.986 53 G CA 0.438 45.487 45.100 -0.085 0.000 0.683 53 G HN 1.557 nan 8.290 nan 0.000 0.527 54 G N -1.780 106.964 108.800 -0.092 0.000 2.232 54 G HA2 -0.184 3.776 3.960 0.000 0.000 0.226 54 G HA3 -0.184 3.776 3.960 0.000 0.000 0.226 54 G C 0.116 174.977 174.900 -0.066 0.000 0.996 54 G CA 0.742 45.800 45.100 -0.069 0.000 0.626 54 G HN 0.931 nan 8.290 nan 0.000 0.509 55 E N 0.216 120.370 120.200 -0.077 0.000 2.283 55 E HA 0.625 4.975 4.350 0.000 0.000 0.271 55 E C 0.158 176.712 176.600 -0.078 0.000 1.031 55 E CA -0.840 55.523 56.400 -0.061 0.000 0.868 55 E CB 1.711 31.381 29.700 -0.050 0.000 1.094 55 E HN 0.182 nan 8.360 nan 0.000 0.401 56 L N 1.311 122.509 121.223 -0.042 0.000 2.439 56 L HA 0.072 4.412 4.340 0.000 0.000 0.269 56 L C 1.436 178.296 176.870 -0.018 0.000 1.179 56 L CA 0.588 55.413 54.840 -0.024 0.000 0.828 56 L CB 0.714 42.780 42.059 0.011 0.000 1.106 56 L HN 0.752 nan 8.230 nan 0.000 0.467 57 A N 1.491 124.323 122.820 0.021 0.000 1.933 57 A HA -0.185 4.135 4.320 0.000 0.000 0.218 57 A C 2.208 179.839 177.584 0.077 0.000 1.175 57 A CA 1.895 53.988 52.037 0.093 0.000 0.628 57 A CB -0.858 18.333 19.000 0.319 0.000 0.814 57 A HN 0.901 nan 8.150 nan 0.000 0.444 58 S N 0.177 115.914 115.700 0.062 0.000 2.399 58 S HA -0.116 4.354 4.470 0.000 0.000 0.231 58 S C 1.077 175.692 174.600 0.025 0.000 1.022 58 S CA 1.065 59.289 58.200 0.040 0.000 0.983 58 S CB -0.377 62.841 63.200 0.029 0.000 0.803 58 S HN 0.785 nan 8.310 nan 0.000 0.480 59 K N 0.000 120.410 120.400 0.017 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 32.503 32.500 0.004 0.000 0.000 59 K HN 0.000 nan 8.250 nan 0.000 0.000