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 4otc_1_I DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHILEG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASKV 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 -0.002 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 I N 0.868 121.437 120.570 -0.003 0.000 2.447 2 I HA 0.694 4.866 4.170 0.003 0.000 0.287 2 I C -0.277 175.837 176.117 -0.005 0.000 1.023 2 I CA -0.615 60.682 61.300 -0.005 0.000 1.083 2 I CB 1.993 39.991 38.000 -0.004 0.000 1.245 2 I HN 0.558 nan 8.210 nan 0.000 0.434 3 A N 5.978 128.792 122.820 -0.010 0.000 2.342 3 A HA 0.686 5.008 4.320 0.003 0.000 0.323 3 A C -0.800 176.769 177.584 -0.025 0.000 1.125 3 A CA -0.508 51.522 52.037 -0.011 0.000 0.785 3 A CB 1.548 20.541 19.000 -0.012 0.000 1.221 3 A HN 0.716 nan 8.150 nan 0.000 0.463 4 Q N 2.303 122.089 119.800 -0.023 0.000 2.325 4 Q HA 0.661 5.003 4.340 0.003 0.000 0.270 4 Q C -1.757 174.200 176.000 -0.072 0.000 1.020 4 Q CA -0.387 55.377 55.803 -0.065 0.000 0.785 4 Q CB 1.073 29.780 28.738 -0.053 0.000 1.259 4 Q HN 0.703 nan 8.270 nan 0.000 0.452 5 I N 3.494 123.986 120.570 -0.130 0.000 2.378 5 I HA 0.294 4.466 4.170 0.003 0.000 0.291 5 I C -0.851 175.146 176.117 -0.200 0.000 0.992 5 I CA -0.840 60.401 61.300 -0.099 0.000 1.154 5 I CB 1.433 39.394 38.000 -0.064 0.000 1.315 5 I HN 0.662 nan 8.210 nan 0.000 0.448 6 H N 6.720 125.741 119.070 -0.081 0.000 2.594 6 H HA 0.604 5.161 4.556 0.002 0.000 0.304 6 H C -0.430 174.794 175.328 -0.173 0.000 1.068 6 H CA -0.345 55.630 56.048 -0.123 0.000 1.308 6 H CB 0.956 30.630 29.762 -0.147 0.000 1.409 6 H HN 0.478 nan 8.280 nan 0.000 0.460 7 I N 0.216 120.741 120.570 -0.075 0.000 2.730 7 I HA 0.392 4.564 4.170 0.003 0.000 0.298 7 I C -0.872 175.183 176.117 -0.104 0.000 1.089 7 I CA -1.186 60.051 61.300 -0.105 0.000 1.041 7 I CB 2.013 39.972 38.000 -0.068 0.000 1.235 7 I HN 0.335 nan 8.210 nan 0.000 0.423 8 L N 3.739 124.897 121.223 -0.108 0.000 2.456 8 L HA 0.162 4.505 4.340 0.003 0.000 0.272 8 L C 0.864 177.720 176.870 -0.024 0.000 1.189 8 L CA 0.020 54.830 54.840 -0.050 0.000 0.846 8 L CB 0.748 42.808 42.059 0.001 0.000 1.111 8 L HN 0.821 nan 8.230 nan 0.000 0.475 9 E N 2.076 122.269 120.200 -0.012 0.000 2.422 9 E HA 0.263 4.615 4.350 0.003 0.000 0.260 9 E C 0.652 177.247 176.600 -0.008 0.000 1.108 9 E CA 0.207 56.600 56.400 -0.012 0.000 0.943 9 E CB 0.642 30.334 29.700 -0.013 0.000 0.961 9 E HN 0.802 nan 8.360 nan 0.000 0.443 10 G N 1.482 110.277 108.800 -0.009 0.000 2.367 10 G HA2 -0.179 3.783 3.960 0.003 0.000 0.181 10 G HA3 -0.179 3.783 3.960 0.003 0.000 0.181 10 G C 0.080 174.976 174.900 -0.006 0.000 1.000 10 G CA -0.280 44.817 45.100 -0.005 0.000 0.693 10 G HN 0.446 nan 8.290 nan 0.000 0.480 11 R N 1.595 122.089 120.500 -0.009 0.000 2.500 11 R HA 0.634 4.976 4.340 0.003 0.000 0.275 11 R C 1.139 177.433 176.300 -0.010 0.000 1.051 11 R CA 0.539 56.633 56.100 -0.009 0.000 1.088 11 R CB 1.009 31.301 30.300 -0.013 0.000 1.063 11 R HN 0.459 nan 8.270 nan 0.000 0.511 12 S N 0.256 115.951 115.700 -0.008 0.000 2.614 12 S HA 0.071 4.543 4.470 0.003 0.000 0.265 12 S C 0.292 174.886 174.600 -0.010 0.000 1.303 12 S CA -0.605 57.590 58.200 -0.008 0.000 1.000 12 S CB 0.941 64.137 63.200 -0.006 0.000 0.935 12 S HN 0.524 nan 8.310 nan 0.000 0.551 13 D N 0.700 121.094 120.400 -0.009 0.000 2.178 13 D HA -0.082 4.560 4.640 0.003 0.000 0.201 13 D C 1.765 178.059 176.300 -0.010 0.000 0.980 13 D CA 1.465 55.459 54.000 -0.011 0.000 0.842 13 D CB -0.255 40.540 40.800 -0.009 0.000 0.948 13 D HN 0.842 nan 8.370 nan 0.000 0.472 14 E N 0.123 120.318 120.200 -0.009 0.000 2.077 14 E HA -0.182 4.170 4.350 0.003 0.000 0.193 14 E C 2.010 178.604 176.600 -0.009 0.000 0.989 14 E CA 0.837 57.232 56.400 -0.008 0.000 0.800 14 E CB 0.119 29.816 29.700 -0.006 0.000 0.746 14 E HN 0.285 nan 8.360 nan 0.000 0.452 15 Q N 0.048 119.843 119.800 -0.009 0.000 2.084 15 Q HA -0.157 4.185 4.340 0.003 0.000 0.202 15 Q C 2.034 178.027 176.000 -0.012 0.000 0.978 15 Q CA 1.323 57.120 55.803 -0.009 0.000 0.844 15 Q CB 0.101 28.834 28.738 -0.009 0.000 0.898 15 Q HN 0.132 nan 8.270 nan 0.000 0.426 16 K N 0.330 120.721 120.400 -0.015 0.000 2.148 16 K HA -0.148 4.174 4.320 0.003 0.000 0.204 16 K C 1.855 178.445 176.600 -0.018 0.000 1.050 16 K CA 0.899 57.174 56.287 -0.019 0.000 0.942 16 K CB 0.027 32.514 32.500 -0.022 0.000 0.724 16 K HN 0.235 nan 8.250 nan 0.000 0.446 17 E N 0.167 120.358 120.200 -0.014 0.000 2.106 17 E HA -0.119 4.233 4.350 0.003 0.000 0.192 17 E C 1.756 178.349 176.600 -0.012 0.000 0.984 17 E CA 1.223 57.616 56.400 -0.013 0.000 0.806 17 E CB 0.180 29.873 29.700 -0.011 0.000 0.750 17 E HN 0.224 nan 8.360 nan 0.000 0.458 18 T N 1.494 116.041 114.554 -0.011 0.000 2.737 18 T HA -0.154 4.198 4.350 0.003 0.000 0.265 18 T C 1.829 176.523 174.700 -0.010 0.000 1.038 18 T CA 0.880 62.975 62.100 -0.009 0.000 1.144 18 T CB -0.252 68.612 68.868 -0.008 0.000 0.866 18 T HN 0.083 nan 8.240 nan 0.000 0.434 19 L N 1.170 122.385 121.223 -0.013 0.000 2.013 19 L HA -0.050 4.292 4.340 0.003 0.000 0.212 19 L C 2.163 179.023 176.870 -0.016 0.000 1.073 19 L CA 1.658 56.489 54.840 -0.015 0.000 0.753 19 L CB -0.624 41.423 42.059 -0.019 0.000 0.890 19 L HN 0.273 nan 8.230 nan 0.000 0.432 20 I N -0.786 119.773 120.570 -0.017 0.000 2.226 20 I HA -0.306 3.866 4.170 0.003 0.000 0.245 20 I C 2.733 178.842 176.117 -0.014 0.000 1.100 20 I CA 1.611 62.901 61.300 -0.018 0.000 1.374 20 I CB -0.292 37.697 38.000 -0.019 0.000 1.057 20 I HN 0.365 nan 8.210 nan 0.000 0.413 21 R N 1.057 121.550 120.500 -0.011 0.000 2.062 21 R HA -0.151 4.191 4.340 0.003 0.000 0.231 21 R C 2.207 178.503 176.300 -0.008 0.000 1.136 21 R CA 1.401 57.495 56.100 -0.009 0.000 0.948 21 R CB -0.167 30.128 30.300 -0.008 0.000 0.845 21 R HN 0.189 nan 8.270 nan 0.000 0.430 22 E N 0.338 120.533 120.200 -0.008 0.000 2.077 22 E HA -0.148 4.204 4.350 0.003 0.000 0.193 22 E C 2.129 178.726 176.600 -0.006 0.000 0.989 22 E CA 1.437 57.833 56.400 -0.006 0.000 0.800 22 E CB -0.268 29.428 29.700 -0.006 0.000 0.746 22 E HN 0.252 nan 8.360 nan 0.000 0.452 23 V N 1.400 121.309 119.914 -0.008 0.000 2.343 23 V HA -0.218 3.904 4.120 0.003 0.000 0.247 23 V C 2.396 178.486 176.094 -0.007 0.000 1.051 23 V CA 1.783 64.078 62.300 -0.008 0.000 1.036 23 V CB -0.441 31.375 31.823 -0.011 0.000 0.654 23 V HN 0.187 nan 8.190 nan 0.000 0.451 24 S N -0.659 115.036 115.700 -0.008 0.000 2.368 24 S HA -0.248 4.224 4.470 0.003 0.000 0.225 24 S C 1.965 176.562 174.600 -0.005 0.000 1.030 24 S CA 1.721 59.917 58.200 -0.007 0.000 0.999 24 S CB -0.230 62.965 63.200 -0.008 0.000 0.844 24 S HN 0.662 nan 8.310 nan 0.000 0.459 25 E N 0.969 121.166 120.200 -0.005 0.000 2.072 25 E HA -0.017 4.335 4.350 0.003 0.000 0.191 25 E C 2.226 178.824 176.600 -0.003 0.000 0.985 25 E CA 0.895 57.293 56.400 -0.004 0.000 0.801 25 E CB -0.235 29.463 29.700 -0.004 0.000 0.750 25 E HN 0.480 nan 8.360 nan 0.000 0.452 26 A N 0.530 123.348 122.820 -0.003 0.000 1.933 26 A HA -0.177 4.145 4.320 0.003 0.000 0.218 26 A C 2.122 179.705 177.584 -0.001 0.000 1.175 26 A CA 1.133 53.169 52.037 -0.002 0.000 0.628 26 A CB -0.525 18.474 19.000 -0.002 0.000 0.814 26 A HN 0.223 nan 8.150 nan 0.000 0.444 27 I N -0.938 119.631 120.570 -0.002 0.000 2.233 27 I HA -0.179 3.993 4.170 0.003 0.000 0.243 27 I C 2.865 178.981 176.117 -0.002 0.000 1.093 27 I CA 1.394 62.693 61.300 -0.002 0.000 1.380 27 I CB -0.262 37.737 38.000 -0.003 0.000 1.067 27 I HN 0.445 nan 8.210 nan 0.000 0.413 28 S N 1.097 116.795 115.700 -0.002 0.000 2.356 28 S HA -0.261 4.211 4.470 0.003 0.000 0.223 28 S C 2.324 176.923 174.600 -0.001 0.000 1.032 28 S CA 1.620 59.819 58.200 -0.002 0.000 1.005 28 S CB -0.309 62.890 63.200 -0.003 0.000 0.867 28 S HN 0.354 nan 8.310 nan 0.000 0.449 29 R N 0.177 120.676 120.500 -0.001 0.000 2.075 29 R HA 0.002 4.344 4.340 0.003 0.000 0.232 29 R C 2.393 178.693 176.300 -0.000 0.000 1.126 29 R CA 1.715 57.815 56.100 -0.001 0.000 0.963 29 R CB -0.762 29.538 30.300 -0.001 0.000 0.858 29 R HN 0.425 nan 8.270 nan 0.000 0.435 30 S N 0.616 116.316 115.700 -0.000 0.000 2.382 30 S HA -0.023 4.449 4.470 0.003 0.000 0.228 30 S C 1.587 176.188 174.600 0.001 0.000 1.027 30 S CA 1.124 59.325 58.200 0.001 0.000 0.991 30 S CB 0.041 63.242 63.200 0.001 0.000 0.823 30 S HN 0.350 nan 8.310 nan 0.000 0.469 31 L N 0.456 121.679 121.223 0.000 0.000 2.693 31 L HA 0.276 4.618 4.340 0.003 0.000 0.235 31 L C -0.360 176.510 176.870 0.000 0.000 1.127 31 L CA -0.080 54.760 54.840 0.000 0.000 0.914 31 L CB -0.001 42.058 42.059 0.001 0.000 1.193 31 L HN 0.026 nan 8.230 nan 0.000 0.502 32 D N 1.287 121.687 120.400 -0.000 0.000 2.723 32 D HA -0.151 4.491 4.640 0.003 0.000 0.236 32 D C 0.239 176.539 176.300 -0.000 0.000 1.138 32 D CA 1.007 55.006 54.000 -0.000 0.000 0.676 32 D CB -0.487 40.313 40.800 -0.000 0.000 1.069 32 D HN 0.410 nan 8.370 nan 0.000 0.430 33 A N 0.278 123.098 122.820 -0.001 0.000 2.325 33 A HA 0.699 5.021 4.320 0.003 0.000 0.333 33 A C -2.370 175.213 177.584 -0.001 0.000 1.155 33 A CA -1.363 50.673 52.037 -0.001 0.000 0.814 33 A CB 1.214 20.213 19.000 -0.001 0.000 1.206 33 A HN -0.138 nan 8.150 nan 0.000 0.482 34 P HA 0.051 nan 4.420 nan 0.000 0.264 34 P C 0.906 178.204 177.300 -0.003 0.000 1.193 34 P CA -0.292 62.807 63.100 -0.002 0.000 0.763 34 P CB 0.476 32.175 31.700 -0.002 0.000 0.810 35 L N 4.442 125.663 121.223 -0.003 0.000 2.081 35 L HA -0.187 4.155 4.340 0.003 0.000 0.212 35 L C 1.981 178.849 176.870 -0.004 0.000 1.080 35 L CA 2.622 57.460 54.840 -0.003 0.000 0.754 35 L CB -1.641 40.416 42.059 -0.004 0.000 0.893 35 L HN 0.458 nan 8.230 nan 0.000 0.433 36 T N -4.082 110.470 114.554 -0.004 0.000 3.051 36 T HA -0.094 4.258 4.350 0.003 0.000 0.269 36 T C 1.784 176.481 174.700 -0.004 0.000 1.127 36 T CA 0.936 63.034 62.100 -0.004 0.000 1.107 36 T CB -0.732 68.134 68.868 -0.004 0.000 0.898 36 T HN 0.529 nan 8.240 nan 0.000 0.517 37 S N 0.311 116.009 115.700 -0.004 0.000 2.558 37 S HA 0.224 4.696 4.470 0.003 0.000 0.217 37 S C 0.521 175.118 174.600 -0.004 0.000 0.975 37 S CA -0.590 57.608 58.200 -0.004 0.000 0.912 37 S CB -0.393 62.805 63.200 -0.003 0.000 0.776 37 S HN 0.335 nan 8.310 nan 0.000 0.526 38 V N 2.325 122.236 119.914 -0.005 0.000 2.461 38 V HA 0.482 4.604 4.120 0.003 0.000 0.275 38 V C 0.212 176.301 176.094 -0.008 0.000 1.047 38 V CA -0.466 61.830 62.300 -0.006 0.000 0.955 38 V CB 0.681 32.500 31.823 -0.006 0.000 0.988 38 V HN 0.337 nan 8.190 nan 0.000 0.471 39 R N 3.076 123.571 120.500 -0.009 0.000 2.534 39 R HA 0.766 5.108 4.340 0.003 0.000 0.301 39 R C -1.459 174.832 176.300 -0.016 0.000 0.961 39 R CA -0.494 55.599 56.100 -0.012 0.000 0.871 39 R CB 2.302 32.595 30.300 -0.011 0.000 1.170 39 R HN 0.570 nan 8.270 nan 0.000 0.446 40 V N 5.206 125.108 119.914 -0.020 0.000 2.604 40 V HA 0.527 4.649 4.120 0.003 0.000 0.305 40 V C -0.323 175.749 176.094 -0.036 0.000 1.043 40 V CA -0.716 61.568 62.300 -0.027 0.000 0.888 40 V CB 2.085 33.893 31.823 -0.026 0.000 0.995 40 V HN 0.632 nan 8.190 nan 0.000 0.429 41 I N 5.173 125.713 120.570 -0.050 0.000 2.436 41 I HA 0.506 4.678 4.170 0.003 0.000 0.289 41 I C -0.696 175.362 176.117 -0.099 0.000 1.010 41 I CA -0.363 60.897 61.300 -0.067 0.000 1.098 41 I CB 1.930 39.888 38.000 -0.071 0.000 1.266 41 I HN 0.411 nan 8.210 nan 0.000 0.434 42 I N 5.342 125.854 120.570 -0.095 0.000 2.354 42 I HA 0.339 4.511 4.170 0.003 0.000 0.292 42 I C -0.330 175.701 176.117 -0.144 0.000 0.989 42 I CA -0.195 61.035 61.300 -0.116 0.000 1.188 42 I CB 1.757 39.712 38.000 -0.076 0.000 1.342 42 I HN 0.492 nan 8.210 nan 0.000 0.457 43 T N 5.425 119.842 114.554 -0.227 0.000 2.815 43 T HA 0.290 4.642 4.350 0.003 0.000 0.289 43 T C -0.359 174.262 174.700 -0.132 0.000 1.000 43 T CA -0.647 61.320 62.100 -0.221 0.000 0.958 43 T CB 0.998 69.605 68.868 -0.436 0.000 0.944 43 T HN 0.470 nan 8.240 nan 0.000 0.442 44 E N 3.060 123.227 120.200 -0.055 0.000 2.301 44 E HA 0.448 4.800 4.350 0.003 0.000 0.275 44 E C -0.380 176.234 176.600 0.025 0.000 1.030 44 E CA -0.418 55.968 56.400 -0.023 0.000 0.852 44 E CB 1.062 30.750 29.700 -0.019 0.000 1.060 44 E HN 0.508 nan 8.360 nan 0.000 0.401 45 M N 1.858 121.472 119.600 0.023 0.000 2.383 45 M HA 0.434 4.916 4.480 0.003 0.000 0.325 45 M C -0.314 176.012 176.300 0.044 0.000 1.092 45 M CA -0.838 54.508 55.300 0.076 0.000 0.961 45 M CB 1.946 34.582 32.600 0.059 0.000 1.672 45 M HN 0.457 nan 8.290 nan 0.000 0.438 46 A N 2.658 125.485 122.820 0.012 0.000 2.445 46 A HA 0.236 4.558 4.320 0.003 0.000 0.242 46 A C 0.956 178.504 177.584 -0.060 0.000 1.075 46 A CA -0.362 51.600 52.037 -0.124 0.000 0.777 46 A CB 0.339 19.083 19.000 -0.428 0.000 1.013 46 A HN 0.979 nan 8.150 nan 0.000 0.493 47 K N 2.029 122.407 120.400 -0.037 0.000 2.286 47 K HA -0.145 4.177 4.320 0.003 0.000 0.203 47 K C 1.335 177.959 176.600 0.040 0.000 1.045 47 K CA 1.518 57.823 56.287 0.030 0.000 0.935 47 K CB -0.116 32.394 32.500 0.016 0.000 0.737 47 K HN 0.739 nan 8.250 nan 0.000 0.460 48 G N -0.046 108.729 108.800 -0.042 0.000 3.284 48 G HA2 -0.032 3.930 3.960 0.003 0.000 0.236 48 G HA3 -0.032 3.930 3.960 0.003 0.000 0.236 48 G C 0.417 175.423 174.900 0.177 0.000 1.158 48 G CA -0.241 44.872 45.100 0.023 0.000 0.774 48 G HN 0.432 nan 8.290 nan 0.000 0.545 49 H N -1.430 117.699 119.070 0.098 0.000 2.784 49 H HA 0.282 4.839 4.556 0.002 0.000 0.273 49 H C -0.880 174.567 175.328 0.198 0.000 1.112 49 H CA -0.600 55.514 56.048 0.110 0.000 1.162 49 H CB 0.932 30.749 29.762 0.092 0.000 1.586 49 H HN 0.221 nan 8.280 nan 0.000 0.548 50 F N 1.582 121.600 119.950 0.113 0.000 2.507 50 F HA 0.556 5.084 4.527 0.002 0.000 0.328 50 F C -0.152 175.670 175.800 0.036 0.000 1.136 50 F CA -1.022 57.013 58.000 0.058 0.000 0.930 50 F CB 1.327 40.356 39.000 0.049 0.000 1.166 50 F HN -0.077 nan 8.300 nan 0.000 0.436 51 G N 6.378 114.932 108.800 -0.410 0.000 2.452 51 G HA2 0.672 4.634 3.960 0.003 0.000 0.324 51 G HA3 0.672 4.634 3.960 0.003 0.000 0.324 51 G C -1.556 172.982 174.900 -0.603 0.000 1.214 51 G CA -0.703 44.148 45.100 -0.415 0.000 0.947 51 G HN 0.608 nan 8.290 nan 0.000 0.478 52 I N 1.410 121.720 120.570 -0.433 0.000 2.468 52 I HA 0.411 4.583 4.170 0.003 0.000 0.285 52 I C 0.907 176.921 176.117 -0.171 0.000 1.039 52 I CA -0.351 60.757 61.300 -0.321 0.000 1.074 52 I CB 2.004 39.820 38.000 -0.306 0.000 1.228 52 I HN 0.900 nan 8.210 nan 0.000 0.436 53 G N 4.079 112.807 108.800 -0.120 0.000 2.179 53 G HA2 -0.160 3.802 3.960 0.003 0.000 0.257 53 G HA3 -0.160 3.802 3.960 0.003 0.000 0.257 53 G C 0.986 175.844 174.900 -0.070 0.000 1.010 53 G CA 0.490 45.543 45.100 -0.077 0.000 0.736 53 G HN 1.555 nan 8.290 nan 0.000 0.513 54 G N -1.964 106.786 108.800 -0.083 0.000 2.176 54 G HA2 -0.197 3.765 3.960 0.003 0.000 0.253 54 G HA3 -0.197 3.765 3.960 0.003 0.000 0.253 54 G C 0.053 174.915 174.900 -0.064 0.000 0.979 54 G CA 0.959 46.021 45.100 -0.064 0.000 0.641 54 G HN 0.957 nan 8.290 nan 0.000 0.530 55 E N -0.083 120.067 120.200 -0.083 0.000 2.207 55 E HA 0.574 4.926 4.350 0.003 0.000 0.270 55 E C 0.798 177.338 176.600 -0.099 0.000 0.927 55 E CA -0.883 55.473 56.400 -0.073 0.000 0.799 55 E CB 1.266 30.929 29.700 -0.062 0.000 1.172 55 E HN 0.281 nan 8.360 nan 0.000 0.404 56 L N 1.923 123.107 121.223 -0.064 0.000 2.499 56 L HA -0.012 4.330 4.340 0.003 0.000 0.273 56 L C 1.563 178.387 176.870 -0.077 0.000 1.195 56 L CA 0.003 54.809 54.840 -0.057 0.000 0.882 56 L CB 0.534 42.586 42.059 -0.012 0.000 1.133 56 L HN 0.701 nan 8.230 nan 0.000 0.483 57 A N 2.659 125.409 122.820 -0.115 0.000 1.940 57 A HA -0.221 4.101 4.320 0.003 0.000 0.219 57 A C 2.371 179.962 177.584 0.012 0.000 1.176 57 A CA 1.997 53.984 52.037 -0.085 0.000 0.631 57 A CB -0.609 18.401 19.000 0.017 0.000 0.814 57 A HN 0.934 nan 8.150 nan 0.000 0.446 58 S N 0.850 116.571 115.700 0.036 0.000 2.392 58 S HA -0.233 4.239 4.470 0.003 0.000 0.232 58 S C 1.451 176.059 174.600 0.014 0.000 1.041 58 S CA 1.658 59.878 58.200 0.033 0.000 1.026 58 S CB -0.416 62.802 63.200 0.029 0.000 0.845 58 S HN 0.761 nan 8.310 nan 0.000 0.465 59 K N 0.316 120.716 120.400 -0.001 0.000 2.699 59 K HA 0.586 4.908 4.320 0.003 0.000 0.210 59 K C -0.398 176.194 176.600 -0.013 0.000 1.076 59 K CA -0.433 55.850 56.287 -0.005 0.000 1.109 59 K CB 0.461 32.956 32.500 -0.007 0.000 0.862 59 K HN 0.308 nan 8.250 nan 0.000 0.470 60 V N 0.000 119.906 119.914 -0.014 0.000 2.409 60 V HA 0.000 4.122 4.120 0.003 0.000 0.244 60 V CA 0.000 62.289 62.300 -0.019 0.000 1.235 60 V CB 0.000 31.798 31.823 -0.041 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556