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_D 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 1.135 121.705 120.570 0.000 0.000 2.468 2 I HA 0.662 4.832 4.170 0.000 0.000 0.284 2 I C -0.292 175.825 176.117 0.000 0.000 1.038 2 I CA -0.648 60.651 61.300 -0.001 0.000 1.083 2 I CB 2.005 40.005 38.000 -0.000 0.000 1.223 2 I HN 0.559 nan 8.210 nan 0.000 0.443 3 A N 5.945 128.762 122.820 -0.004 0.000 2.317 3 A HA 0.651 4.971 4.320 0.000 0.000 0.327 3 A C -0.659 176.917 177.584 -0.013 0.000 1.178 3 A CA -0.469 51.566 52.037 -0.003 0.000 0.817 3 A CB 1.436 20.434 19.000 -0.004 0.000 1.189 3 A HN 0.728 nan 8.150 nan 0.000 0.489 4 Q N 2.452 122.248 119.800 -0.007 0.000 2.327 4 Q HA 0.602 4.942 4.340 0.000 0.000 0.270 4 Q C -1.754 174.227 176.000 -0.032 0.000 1.022 4 Q CA -0.376 55.404 55.803 -0.038 0.000 0.773 4 Q CB 0.877 29.601 28.738 -0.022 0.000 1.251 4 Q HN 0.694 nan 8.270 nan 0.000 0.457 5 I N 3.245 123.764 120.570 -0.084 0.000 2.354 5 I HA 0.275 4.445 4.170 0.000 0.000 0.292 5 I C -0.723 175.305 176.117 -0.149 0.000 0.989 5 I CA -0.684 60.583 61.300 -0.055 0.000 1.188 5 I CB 1.369 39.344 38.000 -0.043 0.000 1.342 5 I HN 0.609 nan 8.210 nan 0.000 0.457 6 H N 6.544 125.570 119.070 -0.073 0.000 2.556 6 H HA 0.609 5.165 4.556 0.000 0.000 0.310 6 H C -0.379 174.848 175.328 -0.168 0.000 1.057 6 H CA -0.387 55.593 56.048 -0.114 0.000 1.264 6 H CB 0.883 30.566 29.762 -0.133 0.000 1.404 6 H HN 0.482 nan 8.280 nan 0.000 0.462 7 I N 0.246 120.767 120.570 -0.082 0.000 2.892 7 I HA 0.444 4.614 4.170 0.000 0.000 0.306 7 I C -0.899 175.143 176.117 -0.124 0.000 1.078 7 I CA -1.272 59.960 61.300 -0.113 0.000 1.032 7 I CB 2.002 39.958 38.000 -0.074 0.000 1.229 7 I HN 0.312 nan 8.210 nan 0.000 0.435 8 L N 3.374 124.519 121.223 -0.130 0.000 2.397 8 L HA 0.206 4.546 4.340 0.000 0.000 0.271 8 L C 0.848 177.692 176.870 -0.043 0.000 1.148 8 L CA -0.217 54.574 54.840 -0.082 0.000 0.825 8 L CB 0.696 42.730 42.059 -0.041 0.000 1.117 8 L HN 0.756 nan 8.230 nan 0.000 0.456 9 E N 2.212 122.394 120.200 -0.029 0.000 2.436 9 E HA 0.164 4.514 4.350 0.000 0.000 0.262 9 E C 0.671 177.260 176.600 -0.018 0.000 1.063 9 E CA 0.408 56.794 56.400 -0.024 0.000 0.944 9 E CB 0.604 30.289 29.700 -0.025 0.000 0.950 9 E HN 0.812 nan 8.360 nan 0.000 0.444 10 G N 2.542 111.332 108.800 -0.017 0.000 2.551 10 G HA2 -0.158 3.802 3.960 0.000 0.000 0.186 10 G HA3 -0.158 3.802 3.960 0.000 0.000 0.186 10 G C 0.119 175.012 174.900 -0.011 0.000 1.002 10 G CA -0.389 44.704 45.100 -0.012 0.000 0.723 10 G HN 0.446 nan 8.290 nan 0.000 0.481 11 R N 1.462 121.953 120.500 -0.015 0.000 2.577 11 R HA 0.623 4.963 4.340 0.000 0.000 0.269 11 R C 0.881 177.174 176.300 -0.013 0.000 1.084 11 R CA 0.399 56.491 56.100 -0.014 0.000 1.163 11 R CB 0.786 31.076 30.300 -0.017 0.000 1.100 11 R HN 0.563 nan 8.270 nan 0.000 0.547 12 S N -0.429 115.264 115.700 -0.011 0.000 2.669 12 S HA 0.102 4.572 4.470 0.000 0.000 0.270 12 S C 0.431 175.024 174.600 -0.012 0.000 1.225 12 S CA -0.701 57.493 58.200 -0.010 0.000 0.991 12 S CB 0.951 64.146 63.200 -0.008 0.000 0.987 12 S HN 0.416 nan 8.310 nan 0.000 0.552 13 D N 0.862 121.255 120.400 -0.011 0.000 2.144 13 D HA -0.035 4.605 4.640 0.000 0.000 0.199 13 D C 1.754 178.047 176.300 -0.011 0.000 0.984 13 D CA 1.357 55.350 54.000 -0.012 0.000 0.834 13 D CB -0.285 40.508 40.800 -0.010 0.000 0.955 13 D HN 0.713 nan 8.370 nan 0.000 0.465 14 E N 0.303 120.497 120.200 -0.009 0.000 2.106 14 E HA -0.112 4.238 4.350 0.000 0.000 0.192 14 E C 2.023 178.617 176.600 -0.009 0.000 0.984 14 E CA 0.635 57.030 56.400 -0.009 0.000 0.806 14 E CB -0.153 29.543 29.700 -0.007 0.000 0.750 14 E HN 0.334 nan 8.360 nan 0.000 0.458 15 Q N 0.406 120.200 119.800 -0.010 0.000 2.119 15 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 15 Q C 1.772 177.764 176.000 -0.013 0.000 0.972 15 Q CA 1.174 56.971 55.803 -0.010 0.000 0.847 15 Q CB 0.071 28.802 28.738 -0.010 0.000 0.903 15 Q HN 0.190 nan 8.270 nan 0.000 0.433 16 K N 0.142 120.533 120.400 -0.016 0.000 2.167 16 K HA -0.119 4.201 4.320 0.000 0.000 0.203 16 K C 1.827 178.416 176.600 -0.018 0.000 1.052 16 K CA 0.738 57.014 56.287 -0.020 0.000 0.956 16 K CB 0.057 32.543 32.500 -0.023 0.000 0.735 16 K HN 0.214 nan 8.250 nan 0.000 0.451 17 E N 0.662 120.853 120.200 -0.015 0.000 2.106 17 E HA -0.124 4.226 4.350 0.000 0.000 0.192 17 E C 1.484 178.077 176.600 -0.012 0.000 0.984 17 E CA 1.088 57.480 56.400 -0.013 0.000 0.806 17 E CB 0.230 29.923 29.700 -0.011 0.000 0.750 17 E HN 0.116 nan 8.360 nan 0.000 0.458 18 T N 1.289 115.837 114.554 -0.011 0.000 2.737 18 T HA -0.134 4.216 4.350 0.000 0.000 0.265 18 T C 1.752 176.446 174.700 -0.010 0.000 1.038 18 T CA 0.991 63.085 62.100 -0.009 0.000 1.144 18 T CB -0.233 68.630 68.868 -0.008 0.000 0.866 18 T HN 0.121 nan 8.240 nan 0.000 0.434 19 L N 1.231 122.447 121.223 -0.012 0.000 2.012 19 L HA -0.026 4.314 4.340 0.000 0.000 0.210 19 L C 2.146 179.008 176.870 -0.014 0.000 1.073 19 L CA 1.672 56.504 54.840 -0.014 0.000 0.748 19 L CB -0.655 41.393 42.059 -0.018 0.000 0.891 19 L HN 0.284 nan 8.230 nan 0.000 0.431 20 I N -0.599 119.961 120.570 -0.016 0.000 2.286 20 I HA -0.306 3.864 4.170 0.000 0.000 0.248 20 I C 2.735 178.844 176.117 -0.012 0.000 1.115 20 I CA 1.648 62.938 61.300 -0.016 0.000 1.392 20 I CB -0.313 37.676 38.000 -0.018 0.000 1.065 20 I HN 0.411 nan 8.210 nan 0.000 0.418 21 R N 0.913 121.407 120.500 -0.010 0.000 2.062 21 R HA -0.127 4.213 4.340 0.000 0.000 0.229 21 R C 2.098 178.394 176.300 -0.007 0.000 1.128 21 R CA 1.181 57.276 56.100 -0.008 0.000 0.960 21 R CB -0.262 30.033 30.300 -0.007 0.000 0.855 21 R HN 0.160 nan 8.270 nan 0.000 0.432 22 E N 0.779 120.975 120.200 -0.007 0.000 2.023 22 E HA -0.161 4.189 4.350 0.000 0.000 0.196 22 E C 2.190 178.787 176.600 -0.005 0.000 1.003 22 E CA 1.642 58.039 56.400 -0.005 0.000 0.809 22 E CB -0.476 29.222 29.700 -0.005 0.000 0.755 22 E HN 0.253 nan 8.360 nan 0.000 0.449 23 V N 1.379 121.290 119.914 -0.006 0.000 2.392 23 V HA -0.226 3.894 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 1.800 64.097 62.300 -0.005 0.000 1.051 23 V CB -0.480 31.338 31.823 -0.008 0.000 0.658 23 V HN 0.178 nan 8.190 nan 0.000 0.455 24 S N -0.888 114.808 115.700 -0.006 0.000 2.399 24 S HA -0.201 4.269 4.470 0.000 0.000 0.231 24 S C 1.951 176.549 174.600 -0.004 0.000 1.022 24 S CA 1.515 59.712 58.200 -0.006 0.000 0.983 24 S CB -0.139 63.057 63.200 -0.007 0.000 0.803 24 S HN 0.694 nan 8.310 nan 0.000 0.480 25 E N 0.869 121.067 120.200 -0.004 0.000 2.076 25 E HA 0.053 4.403 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 0.746 57.144 56.400 -0.003 0.000 0.807 25 E CB -0.220 29.479 29.700 -0.003 0.000 0.761 25 E HN 0.457 nan 8.360 nan 0.000 0.454 26 A N 1.051 123.870 122.820 -0.001 0.000 1.948 26 A HA -0.217 4.103 4.320 0.000 0.000 0.220 26 A C 2.135 179.719 177.584 0.000 0.000 1.177 26 A CA 1.253 53.290 52.037 -0.000 0.000 0.636 26 A CB -0.628 18.372 19.000 0.000 0.000 0.815 26 A HN 0.186 nan 8.150 nan 0.000 0.449 27 I N -1.344 119.226 120.570 -0.000 0.000 2.233 27 I HA -0.172 3.998 4.170 0.000 0.000 0.243 27 I C 2.832 178.949 176.117 -0.000 0.000 1.093 27 I CA 1.324 62.624 61.300 0.000 0.000 1.380 27 I CB -0.350 37.650 38.000 -0.000 0.000 1.067 27 I HN 0.414 nan 8.210 nan 0.000 0.413 28 S N 1.200 116.899 115.700 -0.001 0.000 2.351 28 S HA -0.264 4.206 4.470 0.000 0.000 0.220 28 S C 2.269 176.869 174.600 -0.000 0.000 1.035 28 S CA 2.059 60.258 58.200 -0.001 0.000 1.031 28 S CB -0.278 62.921 63.200 -0.001 0.000 0.928 28 S HN 0.448 nan 8.310 nan 0.000 0.433 29 R N 0.065 120.565 120.500 -0.000 0.000 2.115 29 R HA 0.091 4.431 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 1.736 57.836 56.100 0.000 0.000 0.980 29 R CB -0.747 29.553 30.300 0.000 0.000 0.875 29 R HN 0.294 nan 8.270 nan 0.000 0.445 30 S N 0.827 116.528 115.700 0.001 0.000 2.383 30 S HA 0.068 4.538 4.470 0.000 0.000 0.227 30 S C 1.596 176.197 174.600 0.002 0.000 1.026 30 S CA 1.040 59.241 58.200 0.002 0.000 0.981 30 S CB 0.030 63.231 63.200 0.002 0.000 0.818 30 S HN 0.347 nan 8.310 nan 0.000 0.472 31 L N 0.515 121.739 121.223 0.001 0.000 2.693 31 L HA 0.267 4.607 4.340 0.000 0.000 0.235 31 L C 0.165 177.036 176.870 0.001 0.000 1.127 31 L CA -0.010 54.831 54.840 0.001 0.000 0.914 31 L CB -0.021 42.039 42.059 0.002 0.000 1.193 31 L HN 0.100 nan 8.230 nan 0.000 0.502 32 D N 1.497 121.898 120.400 0.001 0.000 2.772 32 D HA -0.162 4.478 4.640 0.000 0.000 0.233 32 D C 0.208 176.508 176.300 0.000 0.000 1.143 32 D CA 0.864 54.865 54.000 0.000 0.000 0.700 32 D CB -0.224 40.577 40.800 0.001 0.000 1.076 32 D HN 0.393 nan 8.370 nan 0.000 0.430 33 A N 0.774 123.594 122.820 0.000 0.000 2.312 33 A HA 0.666 4.986 4.320 0.000 0.000 0.328 33 A C -2.241 175.343 177.584 -0.001 0.000 1.158 33 A CA -1.118 50.919 52.037 -0.000 0.000 0.821 33 A CB 1.125 20.125 19.000 -0.000 0.000 1.170 33 A HN 0.026 nan 8.150 nan 0.000 0.490 34 P HA 0.017 nan 4.420 nan 0.000 0.267 34 P C 0.810 178.109 177.300 -0.002 0.000 1.209 34 P CA -0.179 62.921 63.100 -0.001 0.000 0.763 34 P CB 0.714 32.413 31.700 -0.001 0.000 0.816 35 L N 4.585 125.807 121.223 -0.002 0.000 2.089 35 L HA -0.212 4.128 4.340 0.000 0.000 0.213 35 L C 2.535 179.403 176.870 -0.003 0.000 1.079 35 L CA 2.850 57.688 54.840 -0.003 0.000 0.758 35 L CB -1.505 40.552 42.059 -0.003 0.000 0.891 35 L HN 0.526 nan 8.230 nan 0.000 0.433 36 T N -3.465 111.087 114.554 -0.003 0.000 2.946 36 T HA -0.151 4.199 4.350 0.000 0.000 0.271 36 T C 1.859 176.557 174.700 -0.003 0.000 1.104 36 T CA 1.476 63.575 62.100 -0.003 0.000 1.114 36 T CB -0.596 68.271 68.868 -0.003 0.000 0.867 36 T HN 0.582 nan 8.240 nan 0.000 0.513 37 S N 0.070 115.768 115.700 -0.003 0.000 2.503 37 S HA 0.243 4.713 4.470 0.000 0.000 0.217 37 S C 0.622 175.221 174.600 -0.003 0.000 0.999 37 S CA -0.355 57.843 58.200 -0.003 0.000 0.914 37 S CB -0.384 62.815 63.200 -0.002 0.000 0.782 37 S HN 0.352 nan 8.310 nan 0.000 0.520 38 V N 3.368 123.280 119.914 -0.004 0.000 2.572 38 V HA 0.336 4.456 4.120 0.000 0.000 0.291 38 V C 0.319 176.410 176.094 -0.006 0.000 1.039 38 V CA -0.075 62.223 62.300 -0.004 0.000 1.055 38 V CB 0.300 32.120 31.823 -0.004 0.000 0.969 38 V HN 0.406 nan 8.190 nan 0.000 0.482 39 R N 3.576 124.072 120.500 -0.007 0.000 2.476 39 R HA 0.638 4.978 4.340 0.000 0.000 0.305 39 R C -1.462 174.831 176.300 -0.013 0.000 0.965 39 R CA -0.554 55.540 56.100 -0.009 0.000 0.867 39 R CB 2.096 32.391 30.300 -0.009 0.000 1.176 39 R HN 0.505 nan 8.270 nan 0.000 0.447 40 V N 4.871 124.775 119.914 -0.016 0.000 2.628 40 V HA 0.587 4.707 4.120 0.000 0.000 0.306 40 V C 0.113 176.188 176.094 -0.031 0.000 1.045 40 V CA -0.772 61.514 62.300 -0.022 0.000 0.905 40 V CB 2.382 34.192 31.823 -0.022 0.000 0.997 40 V HN 0.604 nan 8.190 nan 0.000 0.436 41 I N 4.708 125.251 120.570 -0.044 0.000 2.447 41 I HA 0.483 4.653 4.170 0.000 0.000 0.287 41 I C -0.765 175.297 176.117 -0.091 0.000 1.023 41 I CA -0.289 60.975 61.300 -0.061 0.000 1.083 41 I CB 1.956 39.918 38.000 -0.063 0.000 1.245 41 I HN 0.422 nan 8.210 nan 0.000 0.434 42 I N 5.298 125.814 120.570 -0.090 0.000 2.359 42 I HA 0.366 4.536 4.170 0.000 0.000 0.294 42 I C -0.259 175.770 176.117 -0.146 0.000 0.987 42 I CA -0.155 61.077 61.300 -0.112 0.000 1.225 42 I CB 1.765 39.719 38.000 -0.076 0.000 1.366 42 I HN 0.480 nan 8.210 nan 0.000 0.466 43 T N 5.207 119.626 114.554 -0.226 0.000 2.847 43 T HA 0.282 4.632 4.350 0.000 0.000 0.291 43 T C -0.461 174.144 174.700 -0.159 0.000 0.998 43 T CA -0.668 61.288 62.100 -0.240 0.000 0.967 43 T CB 0.994 69.568 68.868 -0.490 0.000 0.954 43 T HN 0.472 nan 8.240 nan 0.000 0.441 44 E N 3.016 123.171 120.200 -0.075 0.000 2.301 44 E HA 0.472 4.822 4.350 0.000 0.000 0.275 44 E C -0.458 176.145 176.600 0.005 0.000 1.030 44 E CA -0.403 55.972 56.400 -0.041 0.000 0.852 44 E CB 1.089 30.771 29.700 -0.031 0.000 1.060 44 E HN 0.494 nan 8.360 nan 0.000 0.401 45 M N 1.870 121.472 119.600 0.004 0.000 2.383 45 M HA 0.415 4.895 4.480 0.000 0.000 0.325 45 M C -0.399 175.920 176.300 0.031 0.000 1.092 45 M CA -0.768 54.570 55.300 0.063 0.000 0.961 45 M CB 2.032 34.653 32.600 0.035 0.000 1.672 45 M HN 0.472 nan 8.290 nan 0.000 0.438 46 A N 2.681 125.504 122.820 0.004 0.000 2.462 46 A HA 0.246 4.566 4.320 0.000 0.000 0.243 46 A C 1.006 178.573 177.584 -0.029 0.000 1.076 46 A CA -0.382 51.583 52.037 -0.120 0.000 0.773 46 A CB 0.360 19.102 19.000 -0.430 0.000 1.010 46 A HN 0.936 nan 8.150 nan 0.000 0.493 47 K N 2.237 122.630 120.400 -0.010 0.000 2.228 47 K HA -0.179 4.141 4.320 0.000 0.000 0.205 47 K C 1.405 178.051 176.600 0.077 0.000 1.045 47 K CA 1.663 57.983 56.287 0.054 0.000 0.931 47 K CB -0.249 32.269 32.500 0.030 0.000 0.727 47 K HN 0.783 nan 8.250 nan 0.000 0.458 48 G N -0.473 108.334 108.800 0.012 0.000 3.284 48 G HA2 -0.029 3.931 3.960 0.000 0.000 0.236 48 G HA3 -0.029 3.931 3.960 0.000 0.000 0.236 48 G C 0.508 175.536 174.900 0.212 0.000 1.158 48 G CA -0.254 44.881 45.100 0.059 0.000 0.774 48 G HN 0.442 nan 8.290 nan 0.000 0.545 49 H N -1.385 117.749 119.070 0.107 0.000 2.674 49 H HA 0.280 4.836 4.556 0.000 0.000 0.274 49 H C -0.962 174.492 175.328 0.210 0.000 1.121 49 H CA -0.565 55.553 56.048 0.116 0.000 1.132 49 H CB 0.928 30.747 29.762 0.095 0.000 1.606 49 H HN 0.216 nan 8.280 nan 0.000 0.558 50 F N 1.523 121.545 119.950 0.119 0.000 2.499 50 F HA 0.528 5.055 4.527 -0.000 0.000 0.333 50 F C -0.120 175.702 175.800 0.037 0.000 1.138 50 F CA -0.944 57.093 58.000 0.061 0.000 0.945 50 F CB 1.282 40.314 39.000 0.054 0.000 1.181 50 F HN -0.075 nan 8.300 nan 0.000 0.435 51 G N 6.084 114.655 108.800 -0.381 0.000 2.388 51 G HA2 0.648 4.608 3.960 0.000 0.000 0.330 51 G HA3 0.648 4.608 3.960 0.000 0.000 0.330 51 G C -1.491 173.033 174.900 -0.626 0.000 1.142 51 G CA -0.639 44.226 45.100 -0.392 0.000 0.908 51 G HN 0.589 nan 8.290 nan 0.000 0.473 52 I N 1.474 121.784 120.570 -0.434 0.000 2.468 52 I HA 0.433 4.603 4.170 0.000 0.000 0.284 52 I C 0.906 176.915 176.117 -0.179 0.000 1.038 52 I CA -0.037 61.056 61.300 -0.345 0.000 1.083 52 I CB 1.953 39.768 38.000 -0.309 0.000 1.223 52 I HN 0.892 nan 8.210 nan 0.000 0.443 53 G N 3.964 112.682 108.800 -0.136 0.000 2.153 53 G HA2 -0.127 3.833 3.960 0.000 0.000 0.252 53 G HA3 -0.127 3.833 3.960 0.000 0.000 0.252 53 G C 0.995 175.849 174.900 -0.075 0.000 0.994 53 G CA 0.382 45.431 45.100 -0.085 0.000 0.698 53 G HN 1.527 nan 8.290 nan 0.000 0.521 54 G N -1.771 106.975 108.800 -0.091 0.000 2.254 54 G HA2 -0.180 3.780 3.960 0.000 0.000 0.225 54 G HA3 -0.180 3.780 3.960 0.000 0.000 0.225 54 G C 0.112 174.973 174.900 -0.066 0.000 1.003 54 G CA 0.735 45.794 45.100 -0.068 0.000 0.622 54 G HN 0.943 nan 8.290 nan 0.000 0.507 55 E N 0.237 120.391 120.200 -0.077 0.000 2.248 55 E HA 0.629 4.979 4.350 0.000 0.000 0.272 55 E C 0.123 176.674 176.600 -0.081 0.000 1.008 55 E CA -0.856 55.507 56.400 -0.063 0.000 0.856 55 E CB 1.725 31.394 29.700 -0.052 0.000 1.120 55 E HN 0.179 nan 8.360 nan 0.000 0.397 56 L N 1.361 122.557 121.223 -0.045 0.000 2.439 56 L HA 0.066 4.406 4.340 0.000 0.000 0.269 56 L C 1.453 178.310 176.870 -0.022 0.000 1.179 56 L CA 0.585 55.409 54.840 -0.027 0.000 0.828 56 L CB 0.696 42.761 42.059 0.010 0.000 1.106 56 L HN 0.757 nan 8.230 nan 0.000 0.467 57 A N 1.637 124.465 122.820 0.013 0.000 1.940 57 A HA -0.195 4.125 4.320 0.000 0.000 0.219 57 A C 2.223 179.851 177.584 0.073 0.000 1.176 57 A CA 1.948 54.034 52.037 0.083 0.000 0.631 57 A CB -0.869 18.313 19.000 0.304 0.000 0.814 57 A HN 0.905 nan 8.150 nan 0.000 0.446 58 S N 0.221 115.958 115.700 0.061 0.000 2.399 58 S HA -0.129 4.341 4.470 0.000 0.000 0.231 58 S C 1.093 175.708 174.600 0.024 0.000 1.022 58 S CA 1.110 59.334 58.200 0.040 0.000 0.983 58 S CB -0.396 62.822 63.200 0.030 0.000 0.803 58 S HN 0.792 nan 8.310 nan 0.000 0.480 59 K N 0.000 120.409 120.400 0.015 0.000 0.000 59 K HA 0.000 4.320 4.320 0.000 0.000 0.000 59 K CA 0.000 56.291 56.287 0.007 0.000 0.000 59 K CB 0.000 32.502 32.500 0.003 0.000 0.000 59 K HN 0.000 nan 8.250 nan 0.000 0.000