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_C 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 -0.000 0.000 1.155 1 P CA 0.000 63.100 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 1.120 121.690 120.570 0.001 0.000 2.497 2 I HA 0.669 4.839 4.170 0.000 0.000 0.284 2 I C -0.348 175.769 176.117 0.000 0.000 1.060 2 I CA -0.629 60.670 61.300 -0.001 0.000 1.071 2 I CB 2.029 40.029 38.000 -0.000 0.000 1.216 2 I HN 0.552 nan 8.210 nan 0.000 0.442 3 A N 5.885 128.703 122.820 -0.004 0.000 2.317 3 A HA 0.671 4.992 4.320 0.000 0.000 0.327 3 A C -0.705 176.871 177.584 -0.012 0.000 1.178 3 A CA -0.479 51.557 52.037 -0.002 0.000 0.817 3 A CB 1.508 20.506 19.000 -0.003 0.000 1.189 3 A HN 0.724 nan 8.150 nan 0.000 0.489 4 Q N 2.397 122.193 119.800 -0.006 0.000 2.339 4 Q HA 0.599 4.939 4.340 0.000 0.000 0.268 4 Q C -1.744 174.238 176.000 -0.029 0.000 1.027 4 Q CA -0.362 55.420 55.803 -0.036 0.000 0.759 4 Q CB 0.910 29.638 28.738 -0.017 0.000 1.244 4 Q HN 0.703 nan 8.270 nan 0.000 0.464 5 I N 3.187 123.707 120.570 -0.082 0.000 2.377 5 I HA 0.266 4.436 4.170 0.000 0.000 0.293 5 I C -0.699 175.327 176.117 -0.152 0.000 0.987 5 I CA -0.692 60.575 61.300 -0.055 0.000 1.185 5 I CB 1.330 39.304 38.000 -0.043 0.000 1.341 5 I HN 0.606 nan 8.210 nan 0.000 0.455 6 H N 6.562 125.588 119.070 -0.072 0.000 2.597 6 H HA 0.585 5.141 4.556 0.000 0.000 0.303 6 H C -0.401 174.825 175.328 -0.170 0.000 1.057 6 H CA -0.380 55.599 56.048 -0.115 0.000 1.261 6 H CB 0.812 30.494 29.762 -0.133 0.000 1.397 6 H HN 0.466 nan 8.280 nan 0.000 0.461 7 I N 0.273 120.790 120.570 -0.087 0.000 2.785 7 I HA 0.436 4.606 4.170 0.000 0.000 0.302 7 I C -0.859 175.183 176.117 -0.125 0.000 1.069 7 I CA -1.249 59.982 61.300 -0.115 0.000 1.045 7 I CB 1.992 39.947 38.000 -0.076 0.000 1.236 7 I HN 0.312 nan 8.210 nan 0.000 0.429 8 L N 3.654 124.797 121.223 -0.132 0.000 2.426 8 L HA 0.177 4.517 4.340 0.000 0.000 0.271 8 L C 0.876 177.718 176.870 -0.046 0.000 1.169 8 L CA -0.147 54.642 54.840 -0.086 0.000 0.836 8 L CB 0.622 42.655 42.059 -0.043 0.000 1.112 8 L HN 0.760 nan 8.230 nan 0.000 0.465 9 E N 2.393 122.574 120.200 -0.032 0.000 2.437 9 E HA 0.175 4.525 4.350 0.000 0.000 0.263 9 E C 0.661 177.249 176.600 -0.019 0.000 1.030 9 E CA 0.424 56.808 56.400 -0.026 0.000 0.934 9 E CB 0.641 30.325 29.700 -0.026 0.000 0.943 9 E HN 0.815 nan 8.360 nan 0.000 0.444 10 G N 2.893 111.682 108.800 -0.018 0.000 2.738 10 G HA2 -0.150 3.810 3.960 0.000 0.000 0.195 10 G HA3 -0.150 3.810 3.960 0.000 0.000 0.195 10 G C 0.125 175.018 174.900 -0.012 0.000 1.001 10 G CA -0.450 44.642 45.100 -0.013 0.000 0.759 10 G HN 0.444 nan 8.290 nan 0.000 0.494 11 R N 1.438 121.929 120.500 -0.016 0.000 2.583 11 R HA 0.626 4.966 4.340 0.000 0.000 0.268 11 R C 0.815 177.107 176.300 -0.013 0.000 1.101 11 R CA 0.410 56.501 56.100 -0.014 0.000 1.180 11 R CB 0.692 30.982 30.300 -0.017 0.000 1.128 11 R HN 0.542 nan 8.270 nan 0.000 0.568 12 S N -0.526 115.167 115.700 -0.012 0.000 2.669 12 S HA 0.114 4.584 4.470 0.000 0.000 0.270 12 S C 0.422 175.014 174.600 -0.012 0.000 1.225 12 S CA -0.741 57.453 58.200 -0.011 0.000 0.991 12 S CB 1.057 64.252 63.200 -0.008 0.000 0.987 12 S HN 0.411 nan 8.310 nan 0.000 0.552 13 D N 0.957 121.350 120.400 -0.011 0.000 2.144 13 D HA -0.058 4.582 4.640 0.000 0.000 0.199 13 D C 1.743 178.036 176.300 -0.012 0.000 0.984 13 D CA 1.475 55.468 54.000 -0.012 0.000 0.834 13 D CB -0.300 40.494 40.800 -0.011 0.000 0.955 13 D HN 0.725 nan 8.370 nan 0.000 0.465 14 E N 0.292 120.486 120.200 -0.010 0.000 2.106 14 E HA -0.120 4.230 4.350 0.000 0.000 0.192 14 E C 2.035 178.629 176.600 -0.009 0.000 0.984 14 E CA 0.652 57.047 56.400 -0.009 0.000 0.806 14 E CB -0.155 29.541 29.700 -0.007 0.000 0.750 14 E HN 0.353 nan 8.360 nan 0.000 0.458 15 Q N 0.356 120.150 119.800 -0.010 0.000 2.119 15 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 15 Q C 1.743 177.734 176.000 -0.014 0.000 0.972 15 Q CA 1.105 56.901 55.803 -0.011 0.000 0.847 15 Q CB 0.085 28.817 28.738 -0.011 0.000 0.903 15 Q HN 0.183 nan 8.270 nan 0.000 0.433 16 K N 0.151 120.541 120.400 -0.016 0.000 2.228 16 K HA -0.112 4.208 4.320 0.000 0.000 0.202 16 K C 1.777 178.366 176.600 -0.018 0.000 1.051 16 K CA 0.684 56.959 56.287 -0.020 0.000 0.960 16 K CB 0.102 32.587 32.500 -0.023 0.000 0.743 16 K HN 0.210 nan 8.250 nan 0.000 0.458 17 E N 0.614 120.805 120.200 -0.015 0.000 2.152 17 E HA -0.111 4.239 4.350 0.000 0.000 0.192 17 E C 1.444 178.037 176.600 -0.012 0.000 0.983 17 E CA 1.023 57.415 56.400 -0.013 0.000 0.818 17 E CB 0.256 29.949 29.700 -0.011 0.000 0.758 17 E HN 0.101 nan 8.360 nan 0.000 0.467 18 T N 1.316 115.864 114.554 -0.011 0.000 2.770 18 T HA -0.131 4.219 4.350 0.000 0.000 0.263 18 T C 1.750 176.444 174.700 -0.010 0.000 1.039 18 T CA 0.985 63.079 62.100 -0.009 0.000 1.142 18 T CB -0.224 68.639 68.868 -0.008 0.000 0.868 18 T HN 0.123 nan 8.240 nan 0.000 0.435 19 L N 1.223 122.439 121.223 -0.012 0.000 2.012 19 L HA -0.017 4.323 4.340 0.000 0.000 0.210 19 L C 2.132 178.993 176.870 -0.014 0.000 1.073 19 L CA 1.659 56.491 54.840 -0.014 0.000 0.748 19 L CB -0.653 41.395 42.059 -0.018 0.000 0.891 19 L HN 0.283 nan 8.230 nan 0.000 0.431 20 I N -0.589 119.971 120.570 -0.016 0.000 2.286 20 I HA -0.304 3.866 4.170 0.000 0.000 0.248 20 I C 2.736 178.845 176.117 -0.012 0.000 1.115 20 I CA 1.637 62.927 61.300 -0.016 0.000 1.392 20 I CB -0.314 37.675 38.000 -0.018 0.000 1.065 20 I HN 0.403 nan 8.210 nan 0.000 0.418 21 R N 0.962 121.455 120.500 -0.010 0.000 2.057 21 R HA -0.134 4.206 4.340 0.000 0.000 0.229 21 R C 2.111 178.407 176.300 -0.007 0.000 1.136 21 R CA 1.251 57.346 56.100 -0.008 0.000 0.952 21 R CB -0.264 30.031 30.300 -0.007 0.000 0.848 21 R HN 0.167 nan 8.270 nan 0.000 0.430 22 E N 0.719 120.915 120.200 -0.007 0.000 2.023 22 E HA -0.160 4.190 4.350 0.000 0.000 0.196 22 E C 2.187 178.784 176.600 -0.005 0.000 1.003 22 E CA 1.627 58.024 56.400 -0.005 0.000 0.809 22 E CB -0.467 29.230 29.700 -0.005 0.000 0.755 22 E HN 0.254 nan 8.360 nan 0.000 0.449 23 V N 1.361 121.272 119.914 -0.006 0.000 2.392 23 V HA -0.220 3.900 4.120 0.000 0.000 0.249 23 V C 2.481 178.572 176.094 -0.005 0.000 1.059 23 V CA 1.727 64.024 62.300 -0.005 0.000 1.051 23 V CB -0.451 31.368 31.823 -0.008 0.000 0.658 23 V HN 0.180 nan 8.190 nan 0.000 0.455 24 S N -0.781 114.915 115.700 -0.006 0.000 2.382 24 S HA -0.213 4.257 4.470 0.000 0.000 0.228 24 S C 1.966 176.563 174.600 -0.004 0.000 1.027 24 S CA 1.628 59.825 58.200 -0.006 0.000 0.991 24 S CB -0.151 63.045 63.200 -0.007 0.000 0.823 24 S HN 0.694 nan 8.310 nan 0.000 0.469 25 E N 0.847 121.045 120.200 -0.004 0.000 2.072 25 E HA 0.006 4.356 4.350 0.000 0.000 0.190 25 E C 2.311 178.910 176.600 -0.002 0.000 0.982 25 E CA 0.827 57.225 56.400 -0.003 0.000 0.803 25 E CB -0.225 29.474 29.700 -0.002 0.000 0.755 25 E HN 0.472 nan 8.360 nan 0.000 0.453 26 A N 0.942 123.761 122.820 -0.001 0.000 1.940 26 A HA -0.206 4.114 4.320 0.000 0.000 0.219 26 A C 2.131 179.715 177.584 0.000 0.000 1.176 26 A CA 1.193 53.230 52.037 -0.000 0.000 0.631 26 A CB -0.575 18.425 19.000 0.000 0.000 0.814 26 A HN 0.187 nan 8.150 nan 0.000 0.446 27 I N -1.326 119.244 120.570 -0.000 0.000 2.286 27 I HA -0.162 4.008 4.170 0.000 0.000 0.245 27 I C 2.826 178.943 176.117 0.000 0.000 1.104 27 I CA 1.306 62.607 61.300 0.000 0.000 1.397 27 I CB -0.266 37.733 38.000 -0.000 0.000 1.072 27 I HN 0.415 nan 8.210 nan 0.000 0.417 28 S N 1.189 116.888 115.700 -0.001 0.000 2.348 28 S HA -0.247 4.223 4.470 0.000 0.000 0.221 28 S C 2.259 176.859 174.600 -0.000 0.000 1.033 28 S CA 1.897 60.096 58.200 -0.001 0.000 1.010 28 S CB -0.236 62.963 63.200 -0.001 0.000 0.891 28 S HN 0.451 nan 8.310 nan 0.000 0.442 29 R N 0.003 120.503 120.500 -0.000 0.000 2.115 29 R HA 0.133 4.473 4.340 0.000 0.000 0.226 29 R C 2.239 178.540 176.300 0.001 0.000 1.100 29 R CA 1.654 57.754 56.100 0.000 0.000 0.980 29 R CB -0.743 29.557 30.300 0.000 0.000 0.875 29 R HN 0.281 nan 8.270 nan 0.000 0.445 30 S N 0.762 116.463 115.700 0.001 0.000 2.383 30 S HA 0.089 4.559 4.470 0.000 0.000 0.227 30 S C 1.545 176.146 174.600 0.002 0.000 1.026 30 S CA 0.941 59.142 58.200 0.002 0.000 0.981 30 S CB 0.049 63.250 63.200 0.002 0.000 0.818 30 S HN 0.348 nan 8.310 nan 0.000 0.472 31 L N 0.482 121.706 121.223 0.001 0.000 2.693 31 L HA 0.271 4.611 4.340 0.000 0.000 0.235 31 L C 0.111 176.982 176.870 0.001 0.000 1.127 31 L CA -0.026 54.815 54.840 0.002 0.000 0.914 31 L CB 0.017 42.077 42.059 0.002 0.000 1.193 31 L HN 0.087 nan 8.230 nan 0.000 0.502 32 D N 1.724 122.125 120.400 0.001 0.000 2.751 32 D HA -0.167 4.473 4.640 0.000 0.000 0.233 32 D C 0.208 176.509 176.300 0.000 0.000 1.149 32 D CA 0.869 54.869 54.000 0.000 0.000 0.682 32 D CB -0.192 40.608 40.800 0.001 0.000 1.068 32 D HN 0.397 nan 8.370 nan 0.000 0.429 33 A N 0.813 123.633 122.820 0.000 0.000 2.312 33 A HA 0.671 4.991 4.320 0.000 0.000 0.328 33 A C -2.237 175.347 177.584 -0.001 0.000 1.158 33 A CA -1.127 50.910 52.037 -0.000 0.000 0.821 33 A CB 1.168 20.168 19.000 0.000 0.000 1.170 33 A HN 0.031 nan 8.150 nan 0.000 0.490 34 P HA 0.026 nan 4.420 nan 0.000 0.267 34 P C 0.802 178.101 177.300 -0.002 0.000 1.205 34 P CA -0.209 62.890 63.100 -0.001 0.000 0.765 34 P CB 0.751 32.451 31.700 -0.001 0.000 0.828 35 L N 4.427 125.649 121.223 -0.002 0.000 2.081 35 L HA -0.200 4.140 4.340 0.000 0.000 0.212 35 L C 2.520 179.388 176.870 -0.003 0.000 1.080 35 L CA 2.830 57.668 54.840 -0.003 0.000 0.754 35 L CB -1.517 40.541 42.059 -0.003 0.000 0.893 35 L HN 0.535 nan 8.230 nan 0.000 0.433 36 T N -3.411 111.142 114.554 -0.003 0.000 2.946 36 T HA -0.143 4.207 4.350 0.000 0.000 0.271 36 T C 1.827 176.525 174.700 -0.003 0.000 1.104 36 T CA 1.457 63.555 62.100 -0.003 0.000 1.114 36 T CB -0.574 68.292 68.868 -0.003 0.000 0.867 36 T HN 0.587 nan 8.240 nan 0.000 0.513 37 S N -0.004 115.694 115.700 -0.003 0.000 2.486 37 S HA 0.255 4.725 4.470 0.000 0.000 0.220 37 S C 0.626 175.224 174.600 -0.003 0.000 1.011 37 S CA -0.338 57.860 58.200 -0.002 0.000 0.921 37 S CB -0.351 62.848 63.200 -0.002 0.000 0.785 37 S HN 0.345 nan 8.310 nan 0.000 0.517 38 V N 3.382 123.294 119.914 -0.003 0.000 2.655 38 V HA 0.318 4.438 4.120 0.000 0.000 0.300 38 V C 0.322 176.412 176.094 -0.006 0.000 1.044 38 V CA 0.004 62.301 62.300 -0.004 0.000 1.095 38 V CB 0.208 32.029 31.823 -0.004 0.000 0.952 38 V HN 0.415 nan 8.190 nan 0.000 0.485 39 R N 3.488 123.984 120.500 -0.007 0.000 2.502 39 R HA 0.643 4.983 4.340 0.000 0.000 0.300 39 R C -1.548 174.744 176.300 -0.012 0.000 0.984 39 R CA -0.578 55.517 56.100 -0.009 0.000 0.882 39 R CB 2.139 32.434 30.300 -0.008 0.000 1.180 39 R HN 0.503 nan 8.270 nan 0.000 0.444 40 V N 4.902 124.807 119.914 -0.016 0.000 2.628 40 V HA 0.576 4.696 4.120 0.000 0.000 0.306 40 V C 0.062 176.137 176.094 -0.031 0.000 1.045 40 V CA -0.760 61.526 62.300 -0.022 0.000 0.905 40 V CB 2.369 34.179 31.823 -0.021 0.000 0.997 40 V HN 0.608 nan 8.190 nan 0.000 0.436 41 I N 4.907 125.451 120.570 -0.043 0.000 2.447 41 I HA 0.485 4.655 4.170 0.000 0.000 0.287 41 I C -0.710 175.352 176.117 -0.090 0.000 1.023 41 I CA -0.301 60.963 61.300 -0.060 0.000 1.083 41 I CB 1.908 39.871 38.000 -0.062 0.000 1.245 41 I HN 0.426 nan 8.210 nan 0.000 0.434 42 I N 5.345 125.861 120.570 -0.090 0.000 2.359 42 I HA 0.350 4.520 4.170 0.000 0.000 0.294 42 I C -0.229 175.799 176.117 -0.148 0.000 0.987 42 I CA -0.144 61.088 61.300 -0.113 0.000 1.225 42 I CB 1.722 39.675 38.000 -0.078 0.000 1.366 42 I HN 0.477 nan 8.210 nan 0.000 0.466 43 T N 5.252 119.668 114.554 -0.230 0.000 2.864 43 T HA 0.273 4.623 4.350 0.000 0.000 0.299 43 T C -0.435 174.165 174.700 -0.166 0.000 1.011 43 T CA -0.653 61.299 62.100 -0.246 0.000 0.975 43 T CB 0.894 69.460 68.868 -0.505 0.000 0.962 43 T HN 0.474 nan 8.240 nan 0.000 0.448 44 E N 3.061 123.214 120.200 -0.079 0.000 2.301 44 E HA 0.449 4.799 4.350 0.000 0.000 0.275 44 E C -0.405 176.196 176.600 0.002 0.000 1.030 44 E CA -0.358 56.016 56.400 -0.045 0.000 0.852 44 E CB 1.044 30.723 29.700 -0.034 0.000 1.060 44 E HN 0.493 nan 8.360 nan 0.000 0.401 45 M N 1.854 121.454 119.600 0.000 0.000 2.364 45 M HA 0.419 4.899 4.480 0.000 0.000 0.334 45 M C -0.372 175.945 176.300 0.028 0.000 1.107 45 M CA -0.746 54.589 55.300 0.059 0.000 0.988 45 M CB 2.002 34.616 32.600 0.023 0.000 1.673 45 M HN 0.474 nan 8.290 nan 0.000 0.441 46 A N 2.502 125.325 122.820 0.005 0.000 2.425 46 A HA 0.281 4.601 4.320 0.000 0.000 0.249 46 A C 0.965 178.533 177.584 -0.026 0.000 1.084 46 A CA -0.466 51.499 52.037 -0.119 0.000 0.781 46 A CB 0.395 19.141 19.000 -0.423 0.000 1.019 46 A HN 0.935 nan 8.150 nan 0.000 0.490 47 K N 2.108 122.502 120.400 -0.009 0.000 2.293 47 K HA -0.175 4.145 4.320 0.000 0.000 0.204 47 K C 1.425 178.073 176.600 0.080 0.000 1.045 47 K CA 1.646 57.967 56.287 0.056 0.000 0.933 47 K CB -0.230 32.288 32.500 0.031 0.000 0.736 47 K HN 0.782 nan 8.250 nan 0.000 0.463 48 G N -0.547 108.263 108.800 0.015 0.000 3.189 48 G HA2 -0.041 3.919 3.960 0.000 0.000 0.225 48 G HA3 -0.041 3.919 3.960 0.000 0.000 0.225 48 G C 0.590 175.626 174.900 0.226 0.000 1.159 48 G CA -0.231 44.907 45.100 0.065 0.000 0.763 48 G HN 0.441 nan 8.290 nan 0.000 0.549 49 H N -1.445 117.689 119.070 0.108 0.000 2.784 49 H HA 0.284 4.840 4.556 0.000 0.000 0.273 49 H C -0.885 174.570 175.328 0.212 0.000 1.112 49 H CA -0.574 55.545 56.048 0.118 0.000 1.162 49 H CB 0.888 30.706 29.762 0.094 0.000 1.586 49 H HN 0.219 nan 8.280 nan 0.000 0.548 50 F N 1.479 121.501 119.950 0.119 0.000 2.507 50 F HA 0.530 5.057 4.527 -0.000 0.000 0.328 50 F C -0.090 175.732 175.800 0.037 0.000 1.136 50 F CA -0.969 57.068 58.000 0.062 0.000 0.930 50 F CB 1.338 40.371 39.000 0.056 0.000 1.166 50 F HN -0.089 nan 8.300 nan 0.000 0.436 51 G N 6.152 114.724 108.800 -0.380 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 -1.533 172.989 174.900 -0.629 0.000 1.142 51 G CA -0.640 44.229 45.100 -0.386 0.000 0.908 51 G HN 0.600 nan 8.290 nan 0.000 0.473 52 I N 1.456 121.764 120.570 -0.437 0.000 2.468 52 I HA 0.431 4.601 4.170 0.000 0.000 0.284 52 I C 0.916 176.923 176.117 -0.183 0.000 1.038 52 I CA -0.040 61.050 61.300 -0.351 0.000 1.083 52 I CB 1.996 39.807 38.000 -0.315 0.000 1.223 52 I HN 0.893 nan 8.210 nan 0.000 0.443 53 G N 3.969 112.687 108.800 -0.137 0.000 2.155 53 G HA2 -0.149 3.811 3.960 0.000 0.000 0.257 53 G HA3 -0.149 3.811 3.960 0.000 0.000 0.257 53 G C 1.016 175.870 174.900 -0.077 0.000 0.983 53 G CA 0.417 45.465 45.100 -0.086 0.000 0.676 53 G HN 1.562 nan 8.290 nan 0.000 0.528 54 G N -1.792 106.952 108.800 -0.093 0.000 2.232 54 G HA2 -0.178 3.782 3.960 0.000 0.000 0.226 54 G HA3 -0.178 3.782 3.960 0.000 0.000 0.226 54 G C 0.084 174.944 174.900 -0.066 0.000 0.996 54 G CA 0.745 45.803 45.100 -0.070 0.000 0.626 54 G HN 0.930 nan 8.290 nan 0.000 0.509 55 E N 0.169 120.322 120.200 -0.078 0.000 2.248 55 E HA 0.629 4.979 4.350 0.000 0.000 0.272 55 E C 0.158 176.710 176.600 -0.080 0.000 1.008 55 E CA -0.861 55.501 56.400 -0.062 0.000 0.856 55 E CB 1.760 31.430 29.700 -0.051 0.000 1.120 55 E HN 0.176 nan 8.360 nan 0.000 0.397 56 L N 1.364 122.561 121.223 -0.043 0.000 2.439 56 L HA 0.065 4.405 4.340 0.000 0.000 0.269 56 L C 1.450 178.309 176.870 -0.018 0.000 1.179 56 L CA 0.591 55.417 54.840 -0.024 0.000 0.828 56 L CB 0.696 42.763 42.059 0.013 0.000 1.106 56 L HN 0.756 nan 8.230 nan 0.000 0.467 57 A N 1.498 124.329 122.820 0.020 0.000 1.972 57 A HA -0.182 4.138 4.320 0.000 0.000 0.219 57 A C 2.195 179.825 177.584 0.077 0.000 1.169 57 A CA 1.873 53.964 52.037 0.090 0.000 0.635 57 A CB -0.823 18.366 19.000 0.315 0.000 0.810 57 A HN 0.898 nan 8.150 nan 0.000 0.446 58 S N 0.157 115.895 115.700 0.062 0.000 2.402 58 S HA -0.100 4.370 4.470 0.000 0.000 0.229 58 S C 1.082 175.697 174.600 0.025 0.000 1.021 58 S CA 0.997 59.221 58.200 0.041 0.000 0.974 58 S CB -0.354 62.864 63.200 0.031 0.000 0.800 58 S HN 0.782 nan 8.310 nan 0.000 0.484 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