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_N 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 1.185 121.753 120.570 -0.005 0.000 2.439 2 I HA 0.696 4.867 4.170 0.000 0.000 0.285 2 I C -0.160 175.951 176.117 -0.009 0.000 1.021 2 I CA -0.596 60.700 61.300 -0.008 0.000 1.091 2 I CB 1.993 39.989 38.000 -0.007 0.000 1.242 2 I HN 0.556 nan 8.210 nan 0.000 0.439 3 A N 5.986 128.798 122.820 -0.014 0.000 2.330 3 A HA 0.690 5.010 4.320 0.000 0.000 0.327 3 A C -0.733 176.831 177.584 -0.033 0.000 1.155 3 A CA -0.495 51.532 52.037 -0.017 0.000 0.803 3 A CB 1.462 20.453 19.000 -0.016 0.000 1.208 3 A HN 0.716 nan 8.150 nan 0.000 0.477 4 Q N 2.338 122.116 119.800 -0.037 0.000 2.327 4 Q HA 0.637 4.977 4.340 0.000 0.000 0.270 4 Q C -1.817 174.122 176.000 -0.102 0.000 1.022 4 Q CA -0.370 55.382 55.803 -0.086 0.000 0.773 4 Q CB 0.995 29.683 28.738 -0.084 0.000 1.251 4 Q HN 0.687 nan 8.270 nan 0.000 0.457 5 I N 3.223 123.707 120.570 -0.143 0.000 2.404 5 I HA 0.302 4.472 4.170 0.000 0.000 0.293 5 I C -0.751 175.240 176.117 -0.211 0.000 0.992 5 I CA -0.751 60.482 61.300 -0.112 0.000 1.149 5 I CB 1.516 39.476 38.000 -0.066 0.000 1.315 5 I HN 0.649 nan 8.210 nan 0.000 0.446 6 H N 6.497 125.523 119.070 -0.073 0.000 2.556 6 H HA 0.616 5.172 4.556 0.000 0.000 0.310 6 H C -0.421 174.811 175.328 -0.160 0.000 1.057 6 H CA -0.408 55.574 56.048 -0.111 0.000 1.264 6 H CB 0.925 30.609 29.762 -0.130 0.000 1.404 6 H HN 0.474 nan 8.280 nan 0.000 0.462 7 I N 0.145 120.682 120.570 -0.055 0.000 2.934 7 I HA 0.432 4.602 4.170 0.000 0.000 0.306 7 I C -0.891 175.165 176.117 -0.101 0.000 1.110 7 I CA -1.285 59.958 61.300 -0.095 0.000 1.019 7 I CB 1.996 39.959 38.000 -0.062 0.000 1.227 7 I HN 0.322 nan 8.210 nan 0.000 0.434 8 L N 2.901 124.060 121.223 -0.107 0.000 2.417 8 L HA 0.230 4.570 4.340 0.000 0.000 0.268 8 L C 0.831 177.683 176.870 -0.029 0.000 1.158 8 L CA -0.207 54.595 54.840 -0.063 0.000 0.819 8 L CB 0.818 42.861 42.059 -0.028 0.000 1.112 8 L HN 0.779 nan 8.230 nan 0.000 0.458 9 E N 1.805 121.996 120.200 -0.015 0.000 2.422 9 E HA 0.240 4.590 4.350 0.000 0.000 0.260 9 E C 0.613 177.208 176.600 -0.009 0.000 1.108 9 E CA 0.277 56.670 56.400 -0.012 0.000 0.943 9 E CB 0.755 30.449 29.700 -0.011 0.000 0.961 9 E HN 0.792 nan 8.360 nan 0.000 0.443 10 G N 1.527 110.322 108.800 -0.009 0.000 2.318 10 G HA2 -0.165 3.795 3.960 0.000 0.000 0.172 10 G HA3 -0.165 3.795 3.960 0.000 0.000 0.172 10 G C 0.055 174.951 174.900 -0.007 0.000 1.002 10 G CA -0.255 44.841 45.100 -0.007 0.000 0.697 10 G HN 0.455 nan 8.290 nan 0.000 0.483 11 R N 1.560 122.054 120.500 -0.010 0.000 2.528 11 R HA 0.688 5.028 4.340 0.000 0.000 0.271 11 R C 1.072 177.367 176.300 -0.009 0.000 1.056 11 R CA 0.383 56.477 56.100 -0.010 0.000 1.117 11 R CB 1.036 31.328 30.300 -0.013 0.000 1.085 11 R HN 0.473 nan 8.270 nan 0.000 0.530 12 S N -0.061 115.634 115.700 -0.008 0.000 2.645 12 S HA 0.135 4.605 4.470 0.000 0.000 0.266 12 S C 0.253 174.848 174.600 -0.009 0.000 1.258 12 S CA -0.629 57.567 58.200 -0.008 0.000 0.990 12 S CB 0.919 64.115 63.200 -0.006 0.000 0.967 12 S HN 0.487 nan 8.310 nan 0.000 0.556 13 D N 0.884 121.279 120.400 -0.009 0.000 2.178 13 D HA -0.046 4.594 4.640 0.000 0.000 0.201 13 D C 1.748 178.042 176.300 -0.009 0.000 0.980 13 D CA 1.381 55.375 54.000 -0.010 0.000 0.842 13 D CB -0.287 40.508 40.800 -0.008 0.000 0.948 13 D HN 0.699 nan 8.370 nan 0.000 0.472 14 E N 0.508 120.704 120.200 -0.008 0.000 2.031 14 E HA -0.142 4.208 4.350 0.000 0.000 0.193 14 E C 2.161 178.756 176.600 -0.008 0.000 0.994 14 E CA 0.885 57.281 56.400 -0.007 0.000 0.800 14 E CB -0.166 29.531 29.700 -0.006 0.000 0.752 14 E HN 0.363 nan 8.360 nan 0.000 0.447 15 Q N 0.383 120.178 119.800 -0.009 0.000 2.096 15 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 15 Q C 1.994 177.986 176.000 -0.012 0.000 0.982 15 Q CA 1.360 57.157 55.803 -0.009 0.000 0.850 15 Q CB -0.136 28.596 28.738 -0.009 0.000 0.901 15 Q HN 0.201 nan 8.270 nan 0.000 0.422 16 K N 0.493 120.885 120.400 -0.014 0.000 2.155 16 K HA -0.121 4.199 4.320 0.000 0.000 0.203 16 K C 1.902 178.492 176.600 -0.017 0.000 1.052 16 K CA 0.701 56.977 56.287 -0.018 0.000 0.948 16 K CB 0.014 32.502 32.500 -0.020 0.000 0.728 16 K HN 0.239 nan 8.250 nan 0.000 0.448 17 E N 0.476 120.668 120.200 -0.014 0.000 2.106 17 E HA -0.115 4.236 4.350 0.000 0.000 0.192 17 E C 1.542 178.135 176.600 -0.011 0.000 0.984 17 E CA 1.075 57.468 56.400 -0.012 0.000 0.806 17 E CB 0.223 29.917 29.700 -0.010 0.000 0.750 17 E HN 0.203 nan 8.360 nan 0.000 0.458 18 T N 1.431 115.979 114.554 -0.010 0.000 2.812 18 T HA -0.128 4.222 4.350 0.000 0.000 0.264 18 T C 1.807 176.501 174.700 -0.011 0.000 1.042 18 T CA 0.719 62.814 62.100 -0.009 0.000 1.140 18 T CB -0.181 68.683 68.868 -0.008 0.000 0.870 18 T HN 0.092 nan 8.240 nan 0.000 0.445 19 L N 1.242 122.457 121.223 -0.013 0.000 2.012 19 L HA 0.001 4.341 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 1.630 56.462 54.840 -0.015 0.000 0.748 19 L CB -0.603 41.445 42.059 -0.019 0.000 0.891 19 L HN 0.260 nan 8.230 nan 0.000 0.431 20 I N -0.911 119.649 120.570 -0.017 0.000 2.286 20 I HA -0.286 3.884 4.170 0.000 0.000 0.248 20 I C 2.757 178.866 176.117 -0.014 0.000 1.115 20 I CA 1.270 62.559 61.300 -0.018 0.000 1.392 20 I CB -0.341 37.647 38.000 -0.019 0.000 1.065 20 I HN 0.336 nan 8.210 nan 0.000 0.418 21 R N 0.601 121.094 120.500 -0.012 0.000 2.062 21 R HA -0.111 4.229 4.340 0.000 0.000 0.226 21 R C 2.182 178.477 176.300 -0.008 0.000 1.125 21 R CA 1.002 57.096 56.100 -0.009 0.000 0.966 21 R CB 0.038 30.333 30.300 -0.008 0.000 0.861 21 R HN 0.258 nan 8.270 nan 0.000 0.433 22 E N 0.319 120.514 120.200 -0.008 0.000 2.085 22 E HA -0.151 4.199 4.350 0.000 0.000 0.194 22 E C 2.045 178.641 176.600 -0.006 0.000 0.994 22 E CA 1.133 57.529 56.400 -0.006 0.000 0.801 22 E CB -0.224 29.472 29.700 -0.006 0.000 0.743 22 E HN 0.152 nan 8.360 nan 0.000 0.453 23 V N 1.170 121.079 119.914 -0.008 0.000 2.427 23 V HA -0.181 3.939 4.120 0.000 0.000 0.248 23 V C 2.383 178.472 176.094 -0.008 0.000 1.051 23 V CA 1.574 63.869 62.300 -0.008 0.000 1.048 23 V CB -0.320 31.496 31.823 -0.012 0.000 0.666 23 V HN 0.179 nan 8.190 nan 0.000 0.456 24 S N -0.624 115.071 115.700 -0.009 0.000 2.382 24 S HA -0.162 4.308 4.470 0.000 0.000 0.228 24 S C 1.910 176.506 174.600 -0.006 0.000 1.027 24 S CA 1.214 59.409 58.200 -0.008 0.000 0.991 24 S CB -0.184 63.010 63.200 -0.009 0.000 0.823 24 S HN 0.658 nan 8.310 nan 0.000 0.469 25 E N 1.506 121.703 120.200 -0.005 0.000 2.046 25 E HA -0.049 4.301 4.350 0.000 0.000 0.190 25 E C 2.441 179.040 176.600 -0.003 0.000 0.982 25 E CA 1.022 57.420 56.400 -0.004 0.000 0.800 25 E CB -0.395 29.303 29.700 -0.004 0.000 0.756 25 E HN 0.489 nan 8.360 nan 0.000 0.449 26 A N 1.756 124.574 122.820 -0.003 0.000 1.908 26 A HA -0.187 4.133 4.320 0.000 0.000 0.218 26 A C 2.293 179.875 177.584 -0.002 0.000 1.181 26 A CA 1.266 53.302 52.037 -0.002 0.000 0.627 26 A CB -0.726 18.273 19.000 -0.002 0.000 0.818 26 A HN 0.140 nan 8.150 nan 0.000 0.445 27 I N -0.737 119.831 120.570 -0.003 0.000 2.202 27 I HA -0.214 3.956 4.170 0.000 0.000 0.242 27 I C 2.894 179.009 176.117 -0.002 0.000 1.091 27 I CA 1.542 62.841 61.300 -0.002 0.000 1.368 27 I CB -0.281 37.717 38.000 -0.004 0.000 1.058 27 I HN 0.465 nan 8.210 nan 0.000 0.410 28 S N 0.696 116.394 115.700 -0.003 0.000 2.368 28 S HA -0.235 4.236 4.470 0.000 0.000 0.225 28 S C 2.236 176.835 174.600 -0.002 0.000 1.030 28 S CA 1.434 59.633 58.200 -0.002 0.000 0.999 28 S CB -0.216 62.983 63.200 -0.003 0.000 0.844 28 S HN 0.281 nan 8.310 nan 0.000 0.459 29 R N 0.307 120.806 120.500 -0.001 0.000 2.070 29 R HA -0.024 4.317 4.340 0.000 0.000 0.232 29 R C 2.678 178.978 176.300 -0.000 0.000 1.138 29 R CA 1.885 57.985 56.100 -0.001 0.000 0.936 29 R CB -0.577 29.723 30.300 -0.001 0.000 0.839 29 R HN 0.445 nan 8.270 nan 0.000 0.429 30 S N 0.593 116.292 115.700 -0.000 0.000 2.370 30 S HA -0.106 4.364 4.470 0.000 0.000 0.226 30 S C 1.643 176.244 174.600 0.001 0.000 1.033 30 S CA 1.123 59.324 58.200 0.000 0.000 1.011 30 S CB -0.064 63.137 63.200 0.001 0.000 0.852 30 S HN 0.301 nan 8.310 nan 0.000 0.457 31 L N 0.738 121.961 121.223 0.000 0.000 2.607 31 L HA 0.224 4.564 4.340 0.000 0.000 0.228 31 L C 0.179 177.049 176.870 -0.000 0.000 1.123 31 L CA 0.043 54.883 54.840 0.000 0.000 0.890 31 L CB -0.228 41.831 42.059 0.000 0.000 1.103 31 L HN 0.163 nan 8.230 nan 0.000 0.468 32 D N 1.408 121.807 120.400 -0.000 0.000 2.723 32 D HA -0.154 4.487 4.640 0.000 0.000 0.236 32 D C 0.171 176.470 176.300 -0.001 0.000 1.138 32 D CA 0.772 54.772 54.000 -0.000 0.000 0.676 32 D CB -0.140 40.660 40.800 -0.000 0.000 1.069 32 D HN 0.395 nan 8.370 nan 0.000 0.430 33 A N 0.887 123.706 122.820 -0.001 0.000 2.320 33 A HA 0.699 5.019 4.320 0.000 0.000 0.334 33 A C -2.267 175.316 177.584 -0.002 0.000 1.147 33 A CA -1.108 50.928 52.037 -0.001 0.000 0.820 33 A CB 1.229 20.229 19.000 -0.001 0.000 1.218 33 A HN 0.007 nan 8.150 nan 0.000 0.482 34 P HA 0.020 nan 4.420 nan 0.000 0.267 34 P C 0.851 178.149 177.300 -0.003 0.000 1.209 34 P CA -0.250 62.849 63.100 -0.002 0.000 0.763 34 P CB 0.667 32.366 31.700 -0.002 0.000 0.816 35 L N 4.851 126.072 121.223 -0.003 0.000 2.051 35 L HA -0.206 4.134 4.340 0.000 0.000 0.214 35 L C 2.290 179.157 176.870 -0.004 0.000 1.076 35 L CA 2.928 57.766 54.840 -0.004 0.000 0.758 35 L CB -1.830 40.227 42.059 -0.004 0.000 0.890 35 L HN 0.530 nan 8.230 nan 0.000 0.433 36 T N -3.872 110.679 114.554 -0.004 0.000 3.098 36 T HA -0.096 4.254 4.350 0.000 0.000 0.266 36 T C 1.731 176.428 174.700 -0.005 0.000 1.145 36 T CA 1.045 63.142 62.100 -0.004 0.000 1.092 36 T CB -0.747 68.119 68.868 -0.004 0.000 0.908 36 T HN 0.570 nan 8.240 nan 0.000 0.526 37 S N 0.005 115.702 115.700 -0.004 0.000 2.535 37 S HA 0.266 4.736 4.470 0.000 0.000 0.214 37 S C 0.507 175.104 174.600 -0.005 0.000 0.980 37 S CA -0.533 57.665 58.200 -0.004 0.000 0.907 37 S CB -0.268 62.930 63.200 -0.003 0.000 0.790 37 S HN 0.336 nan 8.310 nan 0.000 0.510 38 V N 2.531 122.442 119.914 -0.006 0.000 2.488 38 V HA 0.498 4.618 4.120 0.000 0.000 0.277 38 V C 0.143 176.232 176.094 -0.009 0.000 1.046 38 V CA -0.356 61.940 62.300 -0.007 0.000 0.986 38 V CB 0.586 32.405 31.823 -0.007 0.000 0.989 38 V HN 0.273 nan 8.190 nan 0.000 0.475 39 R N 3.131 123.625 120.500 -0.010 0.000 2.480 39 R HA 0.723 5.063 4.340 0.000 0.000 0.306 39 R C -1.286 175.003 176.300 -0.018 0.000 0.958 39 R CA -0.318 55.774 56.100 -0.013 0.000 0.861 39 R CB 2.008 32.300 30.300 -0.012 0.000 1.171 39 R HN 0.559 nan 8.270 nan 0.000 0.445 40 V N 5.384 125.285 119.914 -0.022 0.000 2.540 40 V HA 0.550 4.670 4.120 0.000 0.000 0.302 40 V C -0.290 175.782 176.094 -0.038 0.000 1.035 40 V CA -0.704 61.578 62.300 -0.029 0.000 0.873 40 V CB 1.973 33.780 31.823 -0.027 0.000 0.992 40 V HN 0.633 nan 8.190 nan 0.000 0.428 41 I N 5.407 125.946 120.570 -0.052 0.000 2.418 41 I HA 0.500 4.670 4.170 0.000 0.000 0.287 41 I C -0.615 175.443 176.117 -0.099 0.000 1.008 41 I CA -0.354 60.905 61.300 -0.068 0.000 1.104 41 I CB 1.898 39.854 38.000 -0.072 0.000 1.264 41 I HN 0.418 nan 8.210 nan 0.000 0.438 42 I N 5.231 125.746 120.570 -0.091 0.000 2.392 42 I HA 0.351 4.521 4.170 0.000 0.000 0.295 42 I C -0.232 175.807 176.117 -0.130 0.000 0.985 42 I CA -0.149 61.085 61.300 -0.109 0.000 1.221 42 I CB 1.808 39.765 38.000 -0.071 0.000 1.366 42 I HN 0.492 nan 8.210 nan 0.000 0.467 43 T N 5.293 119.730 114.554 -0.194 0.000 2.847 43 T HA 0.268 4.618 4.350 0.000 0.000 0.291 43 T C -0.470 174.179 174.700 -0.085 0.000 0.998 43 T CA -0.671 61.325 62.100 -0.173 0.000 0.967 43 T CB 0.925 69.580 68.868 -0.354 0.000 0.954 43 T HN 0.464 nan 8.240 nan 0.000 0.441 44 E N 3.286 123.470 120.200 -0.027 0.000 2.301 44 E HA 0.442 4.792 4.350 0.000 0.000 0.275 44 E C -0.360 176.267 176.600 0.045 0.000 1.030 44 E CA -0.359 56.040 56.400 -0.002 0.000 0.852 44 E CB 1.088 30.785 29.700 -0.006 0.000 1.060 44 E HN 0.513 nan 8.360 nan 0.000 0.401 45 M N 1.712 121.334 119.600 0.037 0.000 2.383 45 M HA 0.446 4.926 4.480 0.000 0.000 0.325 45 M C -0.286 176.050 176.300 0.061 0.000 1.092 45 M CA -0.851 54.501 55.300 0.086 0.000 0.961 45 M CB 1.956 34.585 32.600 0.049 0.000 1.672 45 M HN 0.445 nan 8.290 nan 0.000 0.438 46 A N 2.418 125.274 122.820 0.059 0.000 2.407 46 A HA 0.260 4.580 4.320 0.000 0.000 0.248 46 A C 0.944 178.523 177.584 -0.008 0.000 1.082 46 A CA -0.412 51.574 52.037 -0.084 0.000 0.785 46 A CB 0.360 19.110 19.000 -0.416 0.000 1.020 46 A HN 0.977 nan 8.150 nan 0.000 0.489 47 K N 1.963 122.358 120.400 -0.008 0.000 2.218 47 K HA -0.150 4.170 4.320 0.000 0.000 0.205 47 K C 1.330 177.971 176.600 0.069 0.000 1.046 47 K CA 1.570 57.888 56.287 0.053 0.000 0.933 47 K CB -0.112 32.404 32.500 0.028 0.000 0.728 47 K HN 0.747 nan 8.250 nan 0.000 0.454 48 G N -0.182 108.618 108.800 -0.000 0.000 3.371 48 G HA2 -0.020 3.940 3.960 0.000 0.000 0.248 48 G HA3 -0.020 3.940 3.960 0.000 0.000 0.248 48 G C 0.409 175.425 174.900 0.193 0.000 1.161 48 G CA -0.258 44.869 45.100 0.044 0.000 0.796 48 G HN 0.422 nan 8.290 nan 0.000 0.539 49 H N -1.438 117.689 119.070 0.096 0.000 2.893 49 H HA 0.273 4.830 4.556 0.000 0.000 0.270 49 H C -0.883 174.555 175.328 0.185 0.000 1.095 49 H CA -0.554 55.555 56.048 0.103 0.000 1.186 49 H CB 0.983 30.795 29.762 0.084 0.000 1.562 49 H HN 0.237 nan 8.280 nan 0.000 0.536 50 F N 1.468 121.483 119.950 0.109 0.000 2.507 50 F HA 0.558 5.085 4.527 0.000 0.000 0.328 50 F C -0.201 175.616 175.800 0.029 0.000 1.136 50 F CA -0.886 57.143 58.000 0.049 0.000 0.930 50 F CB 1.373 40.398 39.000 0.043 0.000 1.166 50 F HN -0.084 nan 8.300 nan 0.000 0.436 51 G N 6.189 114.744 108.800 -0.409 0.000 2.448 51 G HA2 0.680 4.640 3.960 0.000 0.000 0.324 51 G HA3 0.680 4.640 3.960 0.000 0.000 0.324 51 G C -1.630 172.906 174.900 -0.607 0.000 1.203 51 G CA -0.733 44.123 45.100 -0.408 0.000 0.954 51 G HN 0.626 nan 8.290 nan 0.000 0.480 52 I N 1.199 121.513 120.570 -0.427 0.000 2.468 52 I HA 0.420 4.590 4.170 0.000 0.000 0.285 52 I C 0.901 176.914 176.117 -0.174 0.000 1.039 52 I CA -0.300 60.803 61.300 -0.328 0.000 1.074 52 I CB 2.038 39.862 38.000 -0.294 0.000 1.228 52 I HN 0.907 nan 8.210 nan 0.000 0.436 53 G N 4.137 112.861 108.800 -0.127 0.000 2.225 53 G HA2 -0.143 3.817 3.960 0.000 0.000 0.267 53 G HA3 -0.143 3.817 3.960 0.000 0.000 0.267 53 G C 0.963 175.818 174.900 -0.074 0.000 1.024 53 G CA 0.527 45.578 45.100 -0.081 0.000 0.784 53 G HN 1.574 nan 8.290 nan 0.000 0.507 54 G N -1.784 106.963 108.800 -0.088 0.000 2.157 54 G HA2 -0.169 3.791 3.960 0.000 0.000 0.248 54 G HA3 -0.169 3.791 3.960 0.000 0.000 0.248 54 G C -0.039 174.821 174.900 -0.067 0.000 0.979 54 G CA 1.008 46.067 45.100 -0.068 0.000 0.650 54 G HN 1.129 nan 8.290 nan 0.000 0.529 55 E N -0.542 119.606 120.200 -0.088 0.000 2.317 55 E HA 0.581 4.931 4.350 0.000 0.000 0.270 55 E C 0.534 177.078 176.600 -0.094 0.000 0.885 55 E CA -1.067 55.290 56.400 -0.072 0.000 0.760 55 E CB 1.639 31.306 29.700 -0.055 0.000 1.227 55 E HN 0.196 nan 8.360 nan 0.000 0.434 56 L N 1.999 123.189 121.223 -0.056 0.000 2.543 56 L HA -0.076 4.264 4.340 0.000 0.000 0.285 56 L C 1.425 178.267 176.870 -0.047 0.000 1.236 56 L CA 0.171 54.987 54.840 -0.040 0.000 0.871 56 L CB 0.231 42.290 42.059 0.000 0.000 1.121 56 L HN 0.821 nan 8.230 nan 0.000 0.501 57 A N 2.238 125.038 122.820 -0.034 0.000 1.969 57 A HA -0.163 4.157 4.320 0.000 0.000 0.218 57 A C 2.360 179.973 177.584 0.050 0.000 1.169 57 A CA 1.612 53.660 52.037 0.019 0.000 0.635 57 A CB -0.481 18.645 19.000 0.210 0.000 0.810 57 A HN 0.930 nan 8.150 nan 0.000 0.445 58 S N 0.110 115.840 115.700 0.050 0.000 2.370 58 S HA -0.139 4.331 4.470 0.000 0.000 0.226 58 S C 1.171 175.783 174.600 0.019 0.000 1.033 58 S CA 1.099 59.321 58.200 0.036 0.000 1.011 58 S CB -0.370 62.847 63.200 0.028 0.000 0.852 58 S HN 0.577 nan 8.310 nan 0.000 0.457 59 K N 0.000 120.405 120.400 0.008 0.000 0.000 59 K HA 0.000 4.320 4.320 0.000 0.000 0.000 59 K CA 0.000 56.288 56.287 0.001 0.000 0.000 59 K CB 0.000 32.497 32.500 -0.006 0.000 0.000 59 K HN 0.000 nan 8.250 nan 0.000 0.000