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 1bjp_1_C DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHILEG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELAS 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 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 2 I N 1.113 121.682 120.570 -0.002 0.000 2.465 2 I HA 0.722 4.892 4.170 0.000 0.000 0.291 2 I C -0.144 175.970 176.117 -0.004 0.000 1.014 2 I CA -0.537 60.760 61.300 -0.004 0.000 1.093 2 I CB 2.226 40.224 38.000 -0.003 0.000 1.267 2 I HN 0.592 nan 8.210 nan 0.000 0.431 3 A N 5.817 128.632 122.820 -0.009 0.000 2.330 3 A HA 0.661 4.981 4.320 0.000 0.000 0.313 3 A C -0.860 176.711 177.584 -0.020 0.000 1.124 3 A CA -0.506 51.525 52.037 -0.009 0.000 0.774 3 A CB 1.352 20.346 19.000 -0.010 0.000 1.198 3 A HN 0.700 nan 8.150 nan 0.000 0.465 4 Q N 2.398 122.188 119.800 -0.016 0.000 2.322 4 Q HA 0.678 5.018 4.340 0.000 0.000 0.265 4 Q C -1.641 174.333 176.000 -0.043 0.000 0.985 4 Q CA -0.396 55.379 55.803 -0.046 0.000 0.849 4 Q CB 1.057 29.776 28.738 -0.031 0.000 1.274 4 Q HN 0.718 nan 8.270 nan 0.000 0.449 5 I N 3.422 123.934 120.570 -0.098 0.000 2.418 5 I HA 0.281 4.451 4.170 0.000 0.000 0.287 5 I C -0.930 175.094 176.117 -0.155 0.000 1.008 5 I CA -0.804 60.453 61.300 -0.071 0.000 1.104 5 I CB 1.522 39.492 38.000 -0.051 0.000 1.264 5 I HN 0.653 nan 8.210 nan 0.000 0.438 6 H N 6.730 125.754 119.070 -0.077 0.000 2.552 6 H HA 0.621 5.178 4.556 0.000 0.000 0.311 6 H C -0.399 174.826 175.328 -0.172 0.000 1.071 6 H CA -0.298 55.677 56.048 -0.122 0.000 1.307 6 H CB 1.055 30.730 29.762 -0.145 0.000 1.416 6 H HN 0.489 nan 8.280 nan 0.000 0.464 7 I N 0.343 120.868 120.570 -0.076 0.000 2.865 7 I HA 0.402 4.572 4.170 0.000 0.000 0.302 7 I C -0.961 175.082 176.117 -0.124 0.000 1.140 7 I CA -1.202 60.030 61.300 -0.112 0.000 1.021 7 I CB 1.991 39.949 38.000 -0.071 0.000 1.233 7 I HN 0.347 nan 8.210 nan 0.000 0.427 8 L N 3.182 124.328 121.223 -0.129 0.000 2.467 8 L HA 0.171 4.512 4.340 0.000 0.000 0.270 8 L C 0.818 177.665 176.870 -0.038 0.000 1.205 8 L CA -0.046 54.748 54.840 -0.077 0.000 0.828 8 L CB 0.727 42.771 42.059 -0.026 0.000 1.101 8 L HN 0.795 nan 8.230 nan 0.000 0.479 9 E N 1.377 121.565 120.200 -0.020 0.000 2.408 9 E HA 0.317 4.667 4.350 0.000 0.000 0.259 9 E C 0.651 177.244 176.600 -0.011 0.000 1.110 9 E CA 0.166 56.556 56.400 -0.016 0.000 0.929 9 E CB 0.733 30.426 29.700 -0.013 0.000 0.971 9 E HN 0.783 nan 8.360 nan 0.000 0.438 10 G N 1.433 110.226 108.800 -0.011 0.000 2.617 10 G HA2 -0.194 3.766 3.960 0.000 0.000 0.197 10 G HA3 -0.194 3.766 3.960 0.000 0.000 0.197 10 G C 0.146 175.041 174.900 -0.008 0.000 1.017 10 G CA -0.284 44.811 45.100 -0.008 0.000 0.713 10 G HN 0.439 nan 8.290 nan 0.000 0.481 11 R N 2.098 122.591 120.500 -0.012 0.000 2.784 11 R HA 0.534 4.875 4.340 0.000 0.000 0.266 11 R C 1.296 177.589 176.300 -0.011 0.000 1.044 11 R CA 0.736 56.829 56.100 -0.012 0.000 1.151 11 R CB 0.490 30.780 30.300 -0.016 0.000 1.037 11 R HN 0.613 nan 8.270 nan 0.000 0.478 12 S N -0.027 115.667 115.700 -0.010 0.000 2.655 12 S HA 0.154 4.625 4.470 0.000 0.000 0.265 12 S C 0.231 174.825 174.600 -0.011 0.000 1.240 12 S CA -0.728 57.466 58.200 -0.009 0.000 0.986 12 S CB 0.830 64.026 63.200 -0.007 0.000 0.985 12 S HN 0.497 nan 8.310 nan 0.000 0.562 13 D N 0.763 121.157 120.400 -0.010 0.000 2.183 13 D HA -0.031 4.609 4.640 0.000 0.000 0.203 13 D C 1.723 178.016 176.300 -0.011 0.000 0.969 13 D CA 1.159 55.153 54.000 -0.011 0.000 0.842 13 D CB -0.312 40.483 40.800 -0.010 0.000 0.957 13 D HN 0.649 nan 8.370 nan 0.000 0.484 14 E N 0.876 121.071 120.200 -0.009 0.000 2.051 14 E HA -0.142 4.208 4.350 0.000 0.000 0.192 14 E C 2.107 178.702 176.600 -0.009 0.000 0.991 14 E CA 0.793 57.188 56.400 -0.008 0.000 0.799 14 E CB -0.215 29.482 29.700 -0.006 0.000 0.748 14 E HN 0.311 nan 8.360 nan 0.000 0.449 15 Q N 0.376 120.170 119.800 -0.009 0.000 2.084 15 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 15 Q C 1.942 177.934 176.000 -0.013 0.000 0.978 15 Q CA 1.293 57.090 55.803 -0.010 0.000 0.844 15 Q CB 0.019 28.751 28.738 -0.010 0.000 0.898 15 Q HN 0.183 nan 8.270 nan 0.000 0.426 16 K N 0.332 120.723 120.400 -0.015 0.000 2.057 16 K HA -0.159 4.161 4.320 0.000 0.000 0.206 16 K C 1.944 178.533 176.600 -0.018 0.000 1.050 16 K CA 0.956 57.231 56.287 -0.020 0.000 0.935 16 K CB -0.071 32.416 32.500 -0.022 0.000 0.715 16 K HN 0.230 nan 8.250 nan 0.000 0.439 17 E N 0.436 120.627 120.200 -0.015 0.000 2.085 17 E HA -0.156 4.194 4.350 0.000 0.000 0.194 17 E C 1.653 178.246 176.600 -0.012 0.000 0.994 17 E CA 1.412 57.804 56.400 -0.013 0.000 0.801 17 E CB 0.156 29.850 29.700 -0.011 0.000 0.743 17 E HN 0.231 nan 8.360 nan 0.000 0.453 18 T N 1.231 115.778 114.554 -0.011 0.000 2.857 18 T HA -0.132 4.218 4.350 0.000 0.000 0.266 18 T C 1.778 176.472 174.700 -0.010 0.000 1.048 18 T CA 0.811 62.905 62.100 -0.009 0.000 1.139 18 T CB -0.173 68.690 68.868 -0.008 0.000 0.874 18 T HN 0.104 nan 8.240 nan 0.000 0.455 19 L N 1.119 122.334 121.223 -0.013 0.000 2.017 19 L HA 0.042 4.382 4.340 0.000 0.000 0.208 19 L C 2.140 179.001 176.870 -0.015 0.000 1.073 19 L CA 1.578 56.409 54.840 -0.014 0.000 0.745 19 L CB -0.557 41.491 42.059 -0.019 0.000 0.894 19 L HN 0.241 nan 8.230 nan 0.000 0.432 20 I N -0.669 119.891 120.570 -0.017 0.000 2.226 20 I HA -0.286 3.885 4.170 0.000 0.000 0.245 20 I C 2.780 178.889 176.117 -0.013 0.000 1.100 20 I CA 1.415 62.704 61.300 -0.017 0.000 1.374 20 I CB -0.431 37.558 38.000 -0.019 0.000 1.057 20 I HN 0.360 nan 8.210 nan 0.000 0.413 21 R N 0.937 121.430 120.500 -0.011 0.000 2.066 21 R HA -0.158 4.182 4.340 0.000 0.000 0.232 21 R C 2.111 178.406 176.300 -0.008 0.000 1.131 21 R CA 1.401 57.496 56.100 -0.009 0.000 0.955 21 R CB -0.120 30.175 30.300 -0.008 0.000 0.851 21 R HN 0.271 nan 8.270 nan 0.000 0.432 22 E N 0.412 120.607 120.200 -0.007 0.000 2.077 22 E HA -0.134 4.216 4.350 0.000 0.000 0.193 22 E C 2.109 178.705 176.600 -0.006 0.000 0.989 22 E CA 1.210 57.606 56.400 -0.006 0.000 0.800 22 E CB -0.290 29.407 29.700 -0.006 0.000 0.746 22 E HN 0.196 nan 8.360 nan 0.000 0.452 23 V N 1.325 121.234 119.914 -0.007 0.000 2.427 23 V HA -0.188 3.932 4.120 0.000 0.000 0.248 23 V C 2.364 178.454 176.094 -0.006 0.000 1.051 23 V CA 1.628 63.924 62.300 -0.007 0.000 1.048 23 V CB -0.406 31.411 31.823 -0.010 0.000 0.666 23 V HN 0.172 nan 8.190 nan 0.000 0.456 24 S N -0.345 115.350 115.700 -0.007 0.000 2.356 24 S HA -0.186 4.284 4.470 0.000 0.000 0.223 24 S C 1.921 176.518 174.600 -0.005 0.000 1.032 24 S CA 1.401 59.597 58.200 -0.007 0.000 1.005 24 S CB -0.268 62.928 63.200 -0.008 0.000 0.867 24 S HN 0.662 nan 8.310 nan 0.000 0.449 25 E N 1.581 121.779 120.200 -0.005 0.000 2.077 25 E HA -0.116 4.234 4.350 0.000 0.000 0.193 25 E C 2.410 179.008 176.600 -0.003 0.000 0.989 25 E CA 1.093 57.491 56.400 -0.003 0.000 0.800 25 E CB -0.351 29.347 29.700 -0.003 0.000 0.746 25 E HN 0.508 nan 8.360 nan 0.000 0.452 26 A N 1.622 124.440 122.820 -0.003 0.000 1.883 26 A HA -0.179 4.141 4.320 0.000 0.000 0.217 26 A C 2.275 179.858 177.584 -0.001 0.000 1.186 26 A CA 1.217 53.253 52.037 -0.001 0.000 0.624 26 A CB -0.677 18.322 19.000 -0.001 0.000 0.822 26 A HN 0.133 nan 8.150 nan 0.000 0.444 27 I N -0.877 119.692 120.570 -0.002 0.000 2.179 27 I HA -0.217 3.954 4.170 0.000 0.000 0.242 27 I C 2.850 178.967 176.117 -0.001 0.000 1.088 27 I CA 1.501 62.800 61.300 -0.001 0.000 1.357 27 I CB -0.321 37.678 38.000 -0.002 0.000 1.051 27 I HN 0.414 nan 8.210 nan 0.000 0.409 28 S N 0.757 116.456 115.700 -0.002 0.000 2.359 28 S HA -0.196 4.275 4.470 0.000 0.000 0.224 28 S C 2.228 176.827 174.600 -0.001 0.000 1.035 28 S CA 1.455 59.654 58.200 -0.002 0.000 1.018 28 S CB -0.156 63.042 63.200 -0.002 0.000 0.876 28 S HN 0.303 nan 8.310 nan 0.000 0.448 29 R N 0.419 120.918 120.500 -0.001 0.000 2.066 29 R HA 0.016 4.356 4.340 0.000 0.000 0.232 29 R C 2.749 179.049 176.300 0.000 0.000 1.131 29 R CA 1.648 57.747 56.100 -0.000 0.000 0.955 29 R CB -0.701 29.599 30.300 -0.000 0.000 0.851 29 R HN 0.371 nan 8.270 nan 0.000 0.432 30 S N 1.204 116.904 115.700 0.000 0.000 2.370 30 S HA -0.070 4.400 4.470 0.000 0.000 0.226 30 S C 1.854 176.455 174.600 0.001 0.000 1.033 30 S CA 1.126 59.327 58.200 0.001 0.000 1.011 30 S CB -0.063 63.138 63.200 0.001 0.000 0.852 30 S HN 0.239 nan 8.310 nan 0.000 0.457 31 L N 0.737 121.960 121.223 0.001 0.000 2.585 31 L HA 0.212 4.552 4.340 0.000 0.000 0.226 31 L C 0.096 176.967 176.870 0.000 0.000 1.113 31 L CA 0.008 54.849 54.840 0.001 0.000 0.876 31 L CB -0.155 41.905 42.059 0.001 0.000 1.072 31 L HN 0.145 nan 8.230 nan 0.000 0.468 32 D N 1.419 121.819 120.400 0.000 0.000 2.718 32 D HA -0.150 4.490 4.640 0.000 0.000 0.242 32 D C -0.177 176.123 176.300 -0.000 0.000 1.123 32 D CA 0.815 54.815 54.000 -0.000 0.000 0.690 32 D CB -0.424 40.377 40.800 0.000 0.000 1.059 32 D HN 0.366 nan 8.370 nan 0.000 0.429 33 A N 1.056 123.876 122.820 -0.001 0.000 2.380 33 A HA 0.797 5.117 4.320 0.000 0.000 0.315 33 A C -2.465 175.119 177.584 -0.001 0.000 1.101 33 A CA -1.205 50.831 52.037 -0.001 0.000 0.771 33 A CB 1.546 20.545 19.000 -0.001 0.000 1.287 33 A HN 0.095 nan 8.150 nan 0.000 0.436 34 P HA 0.042 nan 4.420 nan 0.000 0.267 34 P C 0.789 178.087 177.300 -0.002 0.000 1.205 34 P CA -0.180 62.919 63.100 -0.002 0.000 0.765 34 P CB 0.625 32.324 31.700 -0.002 0.000 0.828 35 L N 4.387 125.608 121.223 -0.003 0.000 2.187 35 L HA -0.164 4.176 4.340 0.000 0.000 0.213 35 L C 2.045 178.913 176.870 -0.004 0.000 1.100 35 L CA 2.602 57.440 54.840 -0.003 0.000 0.765 35 L CB -1.451 40.606 42.059 -0.003 0.000 0.904 35 L HN 0.470 nan 8.230 nan 0.000 0.437 36 T N -4.241 110.311 114.554 -0.003 0.000 3.072 36 T HA -0.059 4.292 4.350 0.000 0.000 0.266 36 T C 1.701 176.399 174.700 -0.004 0.000 1.127 36 T CA 0.878 62.976 62.100 -0.004 0.000 1.107 36 T CB -0.669 68.197 68.868 -0.003 0.000 0.910 36 T HN 0.535 nan 8.240 nan 0.000 0.513 37 S N 0.319 116.017 115.700 -0.003 0.000 2.548 37 S HA 0.276 4.746 4.470 0.000 0.000 0.215 37 S C 0.513 175.110 174.600 -0.004 0.000 0.976 37 S CA -0.592 57.606 58.200 -0.003 0.000 0.908 37 S CB -0.348 62.850 63.200 -0.003 0.000 0.781 37 S HN 0.334 nan 8.310 nan 0.000 0.519 38 V N 2.657 122.569 119.914 -0.005 0.000 2.488 38 V HA 0.414 4.534 4.120 0.000 0.000 0.277 38 V C 0.244 176.334 176.094 -0.008 0.000 1.046 38 V CA -0.399 61.898 62.300 -0.006 0.000 0.986 38 V CB 0.554 32.374 31.823 -0.005 0.000 0.989 38 V HN 0.351 nan 8.190 nan 0.000 0.475 39 R N 3.238 123.732 120.500 -0.009 0.000 2.494 39 R HA 0.761 5.101 4.340 0.000 0.000 0.305 39 R C -1.429 174.863 176.300 -0.015 0.000 0.959 39 R CA -0.578 55.515 56.100 -0.011 0.000 0.864 39 R CB 2.295 32.589 30.300 -0.011 0.000 1.159 39 R HN 0.536 nan 8.270 nan 0.000 0.446 40 V N 5.270 125.173 119.914 -0.019 0.000 2.531 40 V HA 0.481 4.601 4.120 0.000 0.000 0.301 40 V C -0.378 175.696 176.094 -0.034 0.000 1.034 40 V CA -0.670 61.615 62.300 -0.025 0.000 0.865 40 V CB 1.980 33.789 31.823 -0.023 0.000 0.995 40 V HN 0.625 nan 8.190 nan 0.000 0.424 41 I N 5.590 126.133 120.570 -0.045 0.000 2.406 41 I HA 0.508 4.678 4.170 0.000 0.000 0.290 41 I C -0.591 175.471 176.117 -0.092 0.000 0.999 41 I CA -0.414 60.848 61.300 -0.063 0.000 1.124 41 I CB 1.926 39.887 38.000 -0.066 0.000 1.289 41 I HN 0.410 nan 8.210 nan 0.000 0.441 42 I N 5.470 125.984 120.570 -0.094 0.000 2.330 42 I HA 0.268 4.438 4.170 0.000 0.000 0.289 42 I C -0.330 175.695 176.117 -0.154 0.000 1.001 42 I CA -0.133 61.098 61.300 -0.115 0.000 1.193 42 I CB 1.533 39.487 38.000 -0.076 0.000 1.345 42 I HN 0.516 nan 8.210 nan 0.000 0.461 43 T N 5.641 120.040 114.554 -0.259 0.000 2.772 43 T HA 0.277 4.627 4.350 0.000 0.000 0.288 43 T C -0.192 174.400 174.700 -0.180 0.000 0.994 43 T CA -0.621 61.311 62.100 -0.281 0.000 0.951 43 T CB 0.834 69.345 68.868 -0.596 0.000 0.933 43 T HN 0.456 nan 8.240 nan 0.000 0.447 44 E N 3.207 123.359 120.200 -0.080 0.000 2.301 44 E HA 0.376 4.726 4.350 0.000 0.000 0.275 44 E C -0.319 176.291 176.600 0.016 0.000 1.030 44 E CA -0.352 56.025 56.400 -0.037 0.000 0.852 44 E CB 0.963 30.647 29.700 -0.027 0.000 1.060 44 E HN 0.532 nan 8.360 nan 0.000 0.401 45 M N 1.938 121.546 119.600 0.013 0.000 2.294 45 M HA 0.425 4.905 4.480 0.000 0.000 0.335 45 M C -0.227 176.099 176.300 0.042 0.000 1.079 45 M CA -0.809 54.529 55.300 0.062 0.000 0.982 45 M CB 1.846 34.455 32.600 0.016 0.000 1.651 45 M HN 0.418 nan 8.290 nan 0.000 0.437 46 A N 2.413 125.260 122.820 0.045 0.000 2.407 46 A HA 0.222 4.542 4.320 0.000 0.000 0.248 46 A C 0.882 178.450 177.584 -0.027 0.000 1.082 46 A CA -0.289 51.704 52.037 -0.074 0.000 0.785 46 A CB 0.311 19.118 19.000 -0.322 0.000 1.020 46 A HN 1.010 nan 8.150 nan 0.000 0.489 47 K N 1.646 122.033 120.400 -0.021 0.000 2.211 47 K HA -0.133 4.187 4.320 0.000 0.000 0.204 47 K C 1.631 178.256 176.600 0.041 0.000 1.047 47 K CA 1.674 57.984 56.287 0.040 0.000 0.935 47 K CB -0.050 32.463 32.500 0.021 0.000 0.728 47 K HN 0.807 nan 8.250 nan 0.000 0.452 48 G N -1.668 107.098 108.800 -0.057 0.000 3.088 48 G HA2 -0.080 3.880 3.960 0.000 0.000 0.212 48 G HA3 -0.080 3.880 3.960 0.000 0.000 0.212 48 G C 0.400 175.382 174.900 0.137 0.000 1.173 48 G CA 0.008 45.099 45.100 -0.016 0.000 0.779 48 G HN 0.425 nan 8.290 nan 0.000 0.540 49 H N -1.733 117.400 119.070 0.105 0.000 2.784 49 H HA 0.303 4.860 4.556 0.000 0.000 0.273 49 H C -0.911 174.540 175.328 0.205 0.000 1.112 49 H CA -0.642 55.475 56.048 0.115 0.000 1.162 49 H CB 0.881 30.701 29.762 0.095 0.000 1.586 49 H HN 0.215 nan 8.280 nan 0.000 0.548 50 F N 1.464 121.483 119.950 0.114 0.000 2.518 50 F HA 0.572 5.099 4.527 0.000 0.000 0.323 50 F C -0.161 175.659 175.800 0.035 0.000 1.129 50 F CA -0.939 57.096 58.000 0.058 0.000 0.920 50 F CB 1.534 40.562 39.000 0.047 0.000 1.160 50 F HN -0.072 nan 8.300 nan 0.000 0.440 51 G N 5.918 114.412 108.800 -0.509 0.000 2.495 51 G HA2 0.675 4.635 3.960 0.000 0.000 0.318 51 G HA3 0.675 4.635 3.960 0.000 0.000 0.318 51 G C -1.850 172.632 174.900 -0.697 0.000 1.257 51 G CA -0.699 44.125 45.100 -0.459 0.000 0.962 51 G HN 0.521 nan 8.290 nan 0.000 0.483 52 I N 0.769 121.054 120.570 -0.474 0.000 2.466 52 I HA 0.542 4.712 4.170 0.000 0.000 0.289 52 I C 0.965 176.969 176.117 -0.189 0.000 1.026 52 I CA -0.082 61.003 61.300 -0.359 0.000 1.078 52 I CB 2.156 39.987 38.000 -0.282 0.000 1.249 52 I HN 0.909 nan 8.210 nan 0.000 0.429 53 G N 4.030 112.748 108.800 -0.137 0.000 2.258 53 G HA2 -0.021 3.939 3.960 0.000 0.000 0.274 53 G HA3 -0.021 3.939 3.960 0.000 0.000 0.274 53 G C 1.038 175.890 174.900 -0.081 0.000 1.021 53 G CA 0.648 45.696 45.100 -0.087 0.000 0.798 53 G HN 1.783 nan 8.290 nan 0.000 0.507 54 G N -1.498 107.244 108.800 -0.098 0.000 2.175 54 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 54 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 54 G C 0.081 174.937 174.900 -0.073 0.000 0.982 54 G CA 1.228 46.283 45.100 -0.075 0.000 0.641 54 G HN 1.376 nan 8.290 nan 0.000 0.527 55 E N -0.011 120.133 120.200 -0.092 0.000 2.277 55 E HA 0.614 4.965 4.350 0.000 0.000 0.266 55 E C 0.459 177.003 176.600 -0.093 0.000 0.901 55 E CA -1.003 55.353 56.400 -0.073 0.000 0.782 55 E CB 1.065 30.732 29.700 -0.054 0.000 1.228 55 E HN 0.213 nan 8.360 nan 0.000 0.424 56 L N 2.641 123.833 121.223 -0.052 0.000 2.485 56 L HA 0.044 4.384 4.340 0.000 0.000 0.275 56 L C 1.423 178.277 176.870 -0.026 0.000 1.207 56 L CA 0.123 54.944 54.840 -0.032 0.000 0.855 56 L CB 0.595 42.656 42.059 0.002 0.000 1.114 56 L HN 0.791 nan 8.230 nan 0.000 0.485 57 A N 2.475 125.299 122.820 0.006 0.000 1.930 57 A HA -0.087 4.233 4.320 0.000 0.000 0.217 57 A C 1.528 179.146 177.584 0.058 0.000 1.175 57 A CA 1.164 53.239 52.037 0.064 0.000 0.627 57 A CB -0.446 18.698 19.000 0.241 0.000 0.815 57 A HN 0.857 nan 8.150 nan 0.000 0.443 58 S N 0.000 115.729 115.700 0.049 0.000 2.498 58 S HA 0.000 4.470 4.470 0.000 0.000 0.327 58 S CA 0.000 58.217 58.200 0.029 0.000 1.107 58 S CB 0.000 63.208 63.200 0.014 0.000 0.593 58 S HN 0.000 nan 8.310 nan 0.000 0.517