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 4ota_1_I 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 0.000 177.297 177.300 -0.005 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.002 0.000 0.726 2 I N 1.176 121.743 120.570 -0.005 0.000 2.439 2 I HA 0.697 4.867 4.170 0.000 0.000 0.285 2 I C -0.219 175.893 176.117 -0.008 0.000 1.021 2 I CA -0.561 60.734 61.300 -0.008 0.000 1.091 2 I CB 1.987 39.983 38.000 -0.007 0.000 1.242 2 I HN 0.551 nan 8.210 nan 0.000 0.439 3 A N 5.983 128.795 122.820 -0.014 0.000 2.330 3 A HA 0.703 5.023 4.320 0.000 0.000 0.327 3 A C -0.759 176.806 177.584 -0.031 0.000 1.155 3 A CA -0.500 51.528 52.037 -0.016 0.000 0.803 3 A CB 1.497 20.488 19.000 -0.015 0.000 1.208 3 A HN 0.711 nan 8.150 nan 0.000 0.477 4 Q N 2.313 122.093 119.800 -0.034 0.000 2.327 4 Q HA 0.638 4.978 4.340 0.000 0.000 0.270 4 Q C -1.820 174.123 176.000 -0.096 0.000 1.022 4 Q CA -0.379 55.376 55.803 -0.081 0.000 0.773 4 Q CB 1.014 29.705 28.738 -0.078 0.000 1.251 4 Q HN 0.686 nan 8.270 nan 0.000 0.457 5 I N 3.220 123.707 120.570 -0.137 0.000 2.377 5 I HA 0.300 4.470 4.170 0.000 0.000 0.293 5 I C -0.745 175.249 176.117 -0.206 0.000 0.987 5 I CA -0.755 60.480 61.300 -0.108 0.000 1.185 5 I CB 1.494 39.455 38.000 -0.064 0.000 1.341 5 I HN 0.649 nan 8.210 nan 0.000 0.455 6 H N 6.458 125.482 119.070 -0.076 0.000 2.556 6 H HA 0.615 5.171 4.556 0.000 0.000 0.310 6 H C -0.422 174.809 175.328 -0.162 0.000 1.057 6 H CA -0.401 55.578 56.048 -0.115 0.000 1.264 6 H CB 0.925 30.605 29.762 -0.138 0.000 1.404 6 H HN 0.475 nan 8.280 nan 0.000 0.462 7 I N 0.116 120.651 120.570 -0.059 0.000 2.892 7 I HA 0.431 4.601 4.170 0.000 0.000 0.306 7 I C -0.881 175.177 176.117 -0.099 0.000 1.078 7 I CA -1.282 59.962 61.300 -0.094 0.000 1.032 7 I CB 1.976 39.939 38.000 -0.062 0.000 1.229 7 I HN 0.319 nan 8.210 nan 0.000 0.435 8 L N 2.976 124.139 121.223 -0.101 0.000 2.439 8 L HA 0.216 4.556 4.340 0.000 0.000 0.269 8 L C 0.844 177.699 176.870 -0.026 0.000 1.179 8 L CA -0.172 54.634 54.840 -0.056 0.000 0.828 8 L CB 0.752 42.800 42.059 -0.018 0.000 1.106 8 L HN 0.779 nan 8.230 nan 0.000 0.467 9 E N 1.852 122.044 120.200 -0.013 0.000 2.408 9 E HA 0.251 4.601 4.350 0.000 0.000 0.259 9 E C 0.623 177.218 176.600 -0.008 0.000 1.110 9 E CA 0.264 56.658 56.400 -0.011 0.000 0.929 9 E CB 0.789 30.483 29.700 -0.010 0.000 0.971 9 E HN 0.792 nan 8.360 nan 0.000 0.438 10 G N 1.533 110.328 108.800 -0.009 0.000 2.367 10 G HA2 -0.166 3.794 3.960 0.000 0.000 0.181 10 G HA3 -0.166 3.794 3.960 0.000 0.000 0.181 10 G C 0.066 174.962 174.900 -0.006 0.000 1.000 10 G CA -0.274 44.823 45.100 -0.006 0.000 0.693 10 G HN 0.453 nan 8.290 nan 0.000 0.480 11 R N 1.613 122.108 120.500 -0.009 0.000 2.500 11 R HA 0.682 5.022 4.340 0.000 0.000 0.275 11 R C 1.086 177.381 176.300 -0.009 0.000 1.051 11 R CA 0.389 56.484 56.100 -0.009 0.000 1.088 11 R CB 1.054 31.347 30.300 -0.012 0.000 1.063 11 R HN 0.479 nan 8.270 nan 0.000 0.511 12 S N -0.013 115.682 115.700 -0.008 0.000 2.645 12 S HA 0.127 4.597 4.470 0.000 0.000 0.266 12 S C 0.259 174.853 174.600 -0.009 0.000 1.258 12 S CA -0.598 57.597 58.200 -0.007 0.000 0.990 12 S CB 0.879 64.076 63.200 -0.006 0.000 0.967 12 S HN 0.489 nan 8.310 nan 0.000 0.556 13 D N 0.878 121.273 120.400 -0.009 0.000 2.144 13 D HA -0.040 4.600 4.640 0.000 0.000 0.199 13 D C 1.790 178.084 176.300 -0.009 0.000 0.984 13 D CA 1.431 55.425 54.000 -0.009 0.000 0.834 13 D CB -0.326 40.469 40.800 -0.008 0.000 0.955 13 D HN 0.701 nan 8.370 nan 0.000 0.465 14 E N 0.562 120.758 120.200 -0.008 0.000 2.031 14 E HA -0.157 4.193 4.350 0.000 0.000 0.193 14 E C 2.162 178.757 176.600 -0.008 0.000 0.994 14 E CA 0.934 57.329 56.400 -0.007 0.000 0.800 14 E CB -0.176 29.520 29.700 -0.006 0.000 0.752 14 E HN 0.367 nan 8.360 nan 0.000 0.447 15 Q N 0.393 120.188 119.800 -0.008 0.000 2.096 15 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 15 Q C 2.036 178.029 176.000 -0.012 0.000 0.982 15 Q CA 1.425 57.223 55.803 -0.009 0.000 0.850 15 Q CB -0.164 28.569 28.738 -0.009 0.000 0.901 15 Q HN 0.212 nan 8.270 nan 0.000 0.422 16 K N 0.515 120.906 120.400 -0.014 0.000 2.148 16 K HA -0.130 4.190 4.320 0.000 0.000 0.204 16 K C 1.922 178.512 176.600 -0.017 0.000 1.050 16 K CA 0.738 57.014 56.287 -0.018 0.000 0.942 16 K CB -0.010 32.478 32.500 -0.020 0.000 0.724 16 K HN 0.243 nan 8.250 nan 0.000 0.446 17 E N 0.436 120.627 120.200 -0.014 0.000 2.150 17 E HA -0.119 4.231 4.350 0.000 0.000 0.193 17 E C 1.555 178.148 176.600 -0.011 0.000 0.985 17 E CA 1.086 57.479 56.400 -0.012 0.000 0.814 17 E CB 0.218 29.912 29.700 -0.010 0.000 0.752 17 E HN 0.211 nan 8.360 nan 0.000 0.466 18 T N 1.362 115.910 114.554 -0.010 0.000 2.812 18 T HA -0.122 4.228 4.350 0.000 0.000 0.264 18 T C 1.802 176.496 174.700 -0.010 0.000 1.042 18 T CA 0.695 62.789 62.100 -0.009 0.000 1.140 18 T CB -0.184 68.680 68.868 -0.008 0.000 0.870 18 T HN 0.090 nan 8.240 nan 0.000 0.445 19 L N 1.270 122.486 121.223 -0.013 0.000 2.012 19 L HA -0.017 4.323 4.340 0.000 0.000 0.210 19 L C 2.139 179.000 176.870 -0.016 0.000 1.073 19 L CA 1.648 56.479 54.840 -0.014 0.000 0.748 19 L CB -0.624 41.424 42.059 -0.019 0.000 0.891 19 L HN 0.264 nan 8.230 nan 0.000 0.431 20 I N -0.924 119.635 120.570 -0.017 0.000 2.286 20 I HA -0.293 3.877 4.170 0.000 0.000 0.248 20 I C 2.772 178.881 176.117 -0.014 0.000 1.115 20 I CA 1.332 62.622 61.300 -0.018 0.000 1.392 20 I CB -0.350 37.639 38.000 -0.019 0.000 1.065 20 I HN 0.326 nan 8.210 nan 0.000 0.418 21 R N 0.584 121.077 120.500 -0.011 0.000 2.062 21 R HA -0.122 4.218 4.340 0.000 0.000 0.226 21 R C 2.201 178.496 176.300 -0.008 0.000 1.125 21 R CA 1.070 57.164 56.100 -0.009 0.000 0.966 21 R CB 0.022 30.317 30.300 -0.008 0.000 0.861 21 R HN 0.267 nan 8.270 nan 0.000 0.433 22 E N 0.297 120.492 120.200 -0.008 0.000 2.058 22 E HA -0.154 4.196 4.350 0.000 0.000 0.194 22 E C 2.059 178.655 176.600 -0.006 0.000 0.997 22 E CA 1.147 57.544 56.400 -0.006 0.000 0.801 22 E CB -0.301 29.396 29.700 -0.006 0.000 0.746 22 E HN 0.147 nan 8.360 nan 0.000 0.450 23 V N 1.242 121.151 119.914 -0.008 0.000 2.427 23 V HA -0.196 3.924 4.120 0.000 0.000 0.248 23 V C 2.397 178.486 176.094 -0.008 0.000 1.051 23 V CA 1.658 63.953 62.300 -0.008 0.000 1.048 23 V CB -0.365 31.451 31.823 -0.012 0.000 0.666 23 V HN 0.181 nan 8.190 nan 0.000 0.456 24 S N -0.664 115.030 115.700 -0.009 0.000 2.382 24 S HA -0.163 4.307 4.470 0.000 0.000 0.228 24 S C 1.913 176.510 174.600 -0.006 0.000 1.027 24 S CA 1.211 59.406 58.200 -0.008 0.000 0.991 24 S CB -0.193 63.002 63.200 -0.009 0.000 0.823 24 S HN 0.658 nan 8.310 nan 0.000 0.469 25 E N 1.525 121.722 120.200 -0.005 0.000 2.047 25 E HA -0.050 4.300 4.350 0.000 0.000 0.191 25 E C 2.440 179.038 176.600 -0.003 0.000 0.987 25 E CA 1.019 57.417 56.400 -0.004 0.000 0.799 25 E CB -0.409 29.289 29.700 -0.004 0.000 0.752 25 E HN 0.489 nan 8.360 nan 0.000 0.449 26 A N 1.731 124.549 122.820 -0.003 0.000 1.908 26 A HA -0.192 4.128 4.320 0.000 0.000 0.218 26 A C 2.298 179.881 177.584 -0.002 0.000 1.181 26 A CA 1.309 53.345 52.037 -0.002 0.000 0.627 26 A CB -0.732 18.267 19.000 -0.002 0.000 0.818 26 A HN 0.144 nan 8.150 nan 0.000 0.445 27 I N -0.754 119.814 120.570 -0.003 0.000 2.202 27 I HA -0.211 3.959 4.170 0.000 0.000 0.242 27 I C 2.891 179.007 176.117 -0.002 0.000 1.091 27 I CA 1.518 62.816 61.300 -0.002 0.000 1.368 27 I CB -0.280 37.718 38.000 -0.003 0.000 1.058 27 I HN 0.462 nan 8.210 nan 0.000 0.410 28 S N 0.715 116.413 115.700 -0.003 0.000 2.370 28 S HA -0.241 4.229 4.470 0.000 0.000 0.226 28 S C 2.241 176.840 174.600 -0.002 0.000 1.033 28 S CA 1.478 59.677 58.200 -0.002 0.000 1.011 28 S CB -0.223 62.976 63.200 -0.003 0.000 0.852 28 S HN 0.282 nan 8.310 nan 0.000 0.457 29 R N 0.300 120.799 120.500 -0.001 0.000 2.070 29 R HA -0.019 4.321 4.340 0.000 0.000 0.232 29 R C 2.687 178.987 176.300 -0.000 0.000 1.138 29 R CA 1.858 57.957 56.100 -0.001 0.000 0.936 29 R CB -0.572 29.727 30.300 -0.001 0.000 0.839 29 R HN 0.452 nan 8.270 nan 0.000 0.429 30 S N 0.631 116.331 115.700 -0.000 0.000 2.370 30 S HA -0.117 4.353 4.470 0.000 0.000 0.226 30 S C 1.639 176.240 174.600 0.001 0.000 1.033 30 S CA 1.162 59.362 58.200 0.000 0.000 1.011 30 S CB -0.078 63.123 63.200 0.001 0.000 0.852 30 S HN 0.304 nan 8.310 nan 0.000 0.457 31 L N 0.707 121.930 121.223 0.000 0.000 2.640 31 L HA 0.236 4.576 4.340 0.000 0.000 0.230 31 L C 0.162 177.032 176.870 -0.000 0.000 1.123 31 L CA 0.022 54.862 54.840 0.000 0.000 0.900 31 L CB -0.222 41.837 42.059 0.000 0.000 1.146 31 L HN 0.153 nan 8.230 nan 0.000 0.484 32 D N 1.494 121.894 120.400 -0.000 0.000 2.723 32 D HA -0.154 4.487 4.640 0.000 0.000 0.236 32 D C 0.158 176.458 176.300 -0.001 0.000 1.138 32 D CA 0.775 54.775 54.000 -0.000 0.000 0.676 32 D CB -0.138 40.662 40.800 -0.000 0.000 1.069 32 D HN 0.395 nan 8.370 nan 0.000 0.430 33 A N 0.964 123.783 122.820 -0.001 0.000 2.325 33 A HA 0.688 5.008 4.320 0.000 0.000 0.333 33 A C -2.246 175.337 177.584 -0.002 0.000 1.155 33 A CA -1.121 50.916 52.037 -0.001 0.000 0.814 33 A CB 1.219 20.218 19.000 -0.001 0.000 1.206 33 A HN 0.008 nan 8.150 nan 0.000 0.482 34 P HA -0.001 nan 4.420 nan 0.000 0.263 34 P C 0.861 178.159 177.300 -0.003 0.000 1.195 34 P CA -0.225 62.874 63.100 -0.002 0.000 0.762 34 P CB 0.622 32.321 31.700 -0.002 0.000 0.799 35 L N 4.859 126.080 121.223 -0.003 0.000 2.089 35 L HA -0.207 4.133 4.340 0.000 0.000 0.213 35 L C 2.289 179.157 176.870 -0.004 0.000 1.079 35 L CA 2.903 57.741 54.840 -0.004 0.000 0.758 35 L CB -1.796 40.261 42.059 -0.004 0.000 0.891 35 L HN 0.526 nan 8.230 nan 0.000 0.433 36 T N -3.989 110.563 114.554 -0.004 0.000 3.098 36 T HA -0.096 4.254 4.350 0.000 0.000 0.266 36 T C 1.744 176.441 174.700 -0.004 0.000 1.145 36 T CA 1.033 63.131 62.100 -0.004 0.000 1.092 36 T CB -0.742 68.124 68.868 -0.004 0.000 0.908 36 T HN 0.564 nan 8.240 nan 0.000 0.526 37 S N 0.064 115.762 115.700 -0.004 0.000 2.524 37 S HA 0.259 4.729 4.470 0.000 0.000 0.216 37 S C 0.546 175.143 174.600 -0.005 0.000 0.987 37 S CA -0.535 57.663 58.200 -0.004 0.000 0.909 37 S CB -0.320 62.878 63.200 -0.003 0.000 0.781 37 S HN 0.342 nan 8.310 nan 0.000 0.521 38 V N 2.427 122.337 119.914 -0.006 0.000 2.555 38 V HA 0.502 4.622 4.120 0.000 0.000 0.286 38 V C 0.156 176.245 176.094 -0.009 0.000 1.044 38 V CA -0.338 61.958 62.300 -0.007 0.000 1.026 38 V CB 0.666 32.485 31.823 -0.007 0.000 0.981 38 V HN 0.280 nan 8.190 nan 0.000 0.480 39 R N 2.966 123.460 120.500 -0.010 0.000 2.480 39 R HA 0.722 5.062 4.340 0.000 0.000 0.306 39 R C -1.359 174.930 176.300 -0.017 0.000 0.958 39 R CA -0.314 55.778 56.100 -0.013 0.000 0.861 39 R CB 2.039 32.332 30.300 -0.012 0.000 1.171 39 R HN 0.555 nan 8.270 nan 0.000 0.445 40 V N 5.346 125.248 119.914 -0.021 0.000 2.604 40 V HA 0.563 4.683 4.120 0.000 0.000 0.305 40 V C -0.301 175.770 176.094 -0.037 0.000 1.043 40 V CA -0.706 61.577 62.300 -0.029 0.000 0.888 40 V CB 2.017 33.824 31.823 -0.027 0.000 0.995 40 V HN 0.634 nan 8.190 nan 0.000 0.429 41 I N 5.323 125.862 120.570 -0.052 0.000 2.418 41 I HA 0.497 4.667 4.170 0.000 0.000 0.287 41 I C -0.668 175.390 176.117 -0.098 0.000 1.008 41 I CA -0.353 60.907 61.300 -0.067 0.000 1.104 41 I CB 1.927 39.885 38.000 -0.071 0.000 1.264 41 I HN 0.418 nan 8.210 nan 0.000 0.438 42 I N 5.359 125.874 120.570 -0.091 0.000 2.359 42 I HA 0.339 4.509 4.170 0.000 0.000 0.294 42 I C -0.247 175.791 176.117 -0.130 0.000 0.987 42 I CA -0.129 61.105 61.300 -0.109 0.000 1.225 42 I CB 1.713 39.670 38.000 -0.071 0.000 1.366 42 I HN 0.489 nan 8.210 nan 0.000 0.466 43 T N 5.451 119.887 114.554 -0.196 0.000 2.864 43 T HA 0.269 4.619 4.350 0.000 0.000 0.299 43 T C -0.413 174.229 174.700 -0.096 0.000 1.011 43 T CA -0.667 61.326 62.100 -0.180 0.000 0.975 43 T CB 0.884 69.530 68.868 -0.370 0.000 0.962 43 T HN 0.468 nan 8.240 nan 0.000 0.448 44 E N 3.247 123.428 120.200 -0.033 0.000 2.301 44 E HA 0.444 4.794 4.350 0.000 0.000 0.275 44 E C -0.340 176.285 176.600 0.042 0.000 1.030 44 E CA -0.360 56.036 56.400 -0.007 0.000 0.852 44 E CB 1.057 30.752 29.700 -0.008 0.000 1.060 44 E HN 0.514 nan 8.360 nan 0.000 0.401 45 M N 1.687 121.308 119.600 0.035 0.000 2.383 45 M HA 0.449 4.929 4.480 0.000 0.000 0.325 45 M C -0.294 176.041 176.300 0.059 0.000 1.092 45 M CA -0.855 54.496 55.300 0.085 0.000 0.961 45 M CB 1.957 34.588 32.600 0.052 0.000 1.672 45 M HN 0.450 nan 8.290 nan 0.000 0.438 46 A N 2.427 125.278 122.820 0.052 0.000 2.407 46 A HA 0.258 4.578 4.320 0.000 0.000 0.248 46 A C 0.943 178.515 177.584 -0.019 0.000 1.082 46 A CA -0.392 51.588 52.037 -0.094 0.000 0.785 46 A CB 0.364 19.108 19.000 -0.425 0.000 1.020 46 A HN 0.979 nan 8.150 nan 0.000 0.489 47 K N 1.855 122.245 120.400 -0.015 0.000 2.211 47 K HA -0.144 4.176 4.320 0.000 0.000 0.204 47 K C 1.368 178.006 176.600 0.064 0.000 1.047 47 K CA 1.561 57.877 56.287 0.049 0.000 0.935 47 K CB -0.116 32.399 32.500 0.025 0.000 0.728 47 K HN 0.749 nan 8.250 nan 0.000 0.452 48 G N -0.151 108.643 108.800 -0.010 0.000 3.284 48 G HA2 -0.033 3.927 3.960 0.000 0.000 0.236 48 G HA3 -0.033 3.927 3.960 0.000 0.000 0.236 48 G C 0.441 175.453 174.900 0.187 0.000 1.158 48 G CA -0.231 44.891 45.100 0.037 0.000 0.774 48 G HN 0.426 nan 8.290 nan 0.000 0.545 49 H N -1.433 117.696 119.070 0.098 0.000 2.784 49 H HA 0.277 4.833 4.556 0.000 0.000 0.273 49 H C -0.890 174.552 175.328 0.189 0.000 1.112 49 H CA -0.563 55.548 56.048 0.105 0.000 1.162 49 H CB 0.933 30.747 29.762 0.086 0.000 1.586 49 H HN 0.227 nan 8.280 nan 0.000 0.548 50 F N 1.504 121.520 119.950 0.110 0.000 2.499 50 F HA 0.542 5.069 4.527 -0.000 0.000 0.333 50 F C -0.201 175.617 175.800 0.030 0.000 1.138 50 F CA -0.928 57.102 58.000 0.050 0.000 0.945 50 F CB 1.262 40.288 39.000 0.044 0.000 1.181 50 F HN -0.084 nan 8.300 nan 0.000 0.435 51 G N 6.231 114.784 108.800 -0.412 0.000 2.420 51 G HA2 0.673 4.633 3.960 0.000 0.000 0.331 51 G HA3 0.673 4.633 3.960 0.000 0.000 0.331 51 G C -1.548 172.984 174.900 -0.614 0.000 1.168 51 G CA -0.715 44.133 45.100 -0.419 0.000 0.936 51 G HN 0.614 nan 8.290 nan 0.000 0.479 52 I N 1.271 121.578 120.570 -0.437 0.000 2.468 52 I HA 0.417 4.587 4.170 0.000 0.000 0.285 52 I C 0.906 176.919 176.117 -0.174 0.000 1.039 52 I CA -0.285 60.818 61.300 -0.328 0.000 1.074 52 I CB 2.007 39.826 38.000 -0.301 0.000 1.228 52 I HN 0.901 nan 8.210 nan 0.000 0.436 53 G N 4.136 112.861 108.800 -0.125 0.000 2.198 53 G HA2 -0.152 3.808 3.960 0.000 0.000 0.260 53 G HA3 -0.152 3.808 3.960 0.000 0.000 0.260 53 G C 0.952 175.808 174.900 -0.074 0.000 1.025 53 G CA 0.480 45.532 45.100 -0.080 0.000 0.769 53 G HN 1.566 nan 8.290 nan 0.000 0.507 54 G N -1.734 107.013 108.800 -0.088 0.000 2.159 54 G HA2 -0.157 3.803 3.960 0.000 0.000 0.256 54 G HA3 -0.157 3.803 3.960 0.000 0.000 0.256 54 G C -0.070 174.789 174.900 -0.068 0.000 0.977 54 G CA 1.007 46.066 45.100 -0.069 0.000 0.652 54 G HN 1.151 nan 8.290 nan 0.000 0.531 55 E N -0.597 119.549 120.200 -0.090 0.000 2.293 55 E HA 0.562 4.912 4.350 0.000 0.000 0.270 55 E C 0.554 177.095 176.600 -0.099 0.000 0.879 55 E CA -1.065 55.290 56.400 -0.075 0.000 0.756 55 E CB 1.647 31.312 29.700 -0.058 0.000 1.208 55 E HN 0.203 nan 8.360 nan 0.000 0.428 56 L N 1.988 123.175 121.223 -0.061 0.000 2.543 56 L HA -0.082 4.258 4.340 0.000 0.000 0.285 56 L C 1.443 178.279 176.870 -0.057 0.000 1.236 56 L CA 0.194 55.006 54.840 -0.047 0.000 0.871 56 L CB 0.218 42.275 42.059 -0.004 0.000 1.121 56 L HN 0.819 nan 8.230 nan 0.000 0.501 57 A N 2.144 124.936 122.820 -0.046 0.000 1.969 57 A HA -0.160 4.160 4.320 0.000 0.000 0.218 57 A C 2.353 179.962 177.584 0.041 0.000 1.169 57 A CA 1.581 53.621 52.037 0.004 0.000 0.635 57 A CB -0.499 18.614 19.000 0.189 0.000 0.810 57 A HN 0.930 nan 8.150 nan 0.000 0.445 58 S N 0.435 116.162 115.700 0.044 0.000 2.383 58 S HA -0.167 4.303 4.470 0.000 0.000 0.229 58 S C 1.029 175.638 174.600 0.016 0.000 1.030 58 S CA 1.200 59.420 58.200 0.032 0.000 1.002 58 S CB -0.425 62.790 63.200 0.025 0.000 0.829 58 S HN 0.730 nan 8.310 nan 0.000 0.467 59 K N 0.000 120.403 120.400 0.004 0.000 0.000 59 K HA 0.000 4.320 4.320 0.000 0.000 0.000 59 K CA 0.000 56.286 56.287 -0.001 0.000 0.000 59 K CB 0.000 32.497 32.500 -0.005 0.000 0.000 59 K HN 0.000 nan 8.250 nan 0.000 0.000