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 2xux_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MPRLKVKLVK SPIGYPKDQK AALKALGLRR LQQERVLEDT PAIRGNVEKV DATA SEQUENCE AHLVRVEVV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.003 0.000 1.302 2 P HA 0.178 nan 4.420 nan 0.000 0.266 2 P C -0.734 176.563 177.300 -0.004 0.000 1.419 2 P CA 0.188 63.286 63.100 -0.003 0.000 1.112 2 P CB -0.031 31.668 31.700 -0.003 0.000 1.438 3 R N 1.929 122.427 120.500 -0.005 0.000 2.777 3 R HA 0.092 4.432 4.340 -0.000 0.000 0.268 3 R C 0.377 176.673 176.300 -0.007 0.000 0.979 3 R CA 0.275 56.372 56.100 -0.006 0.000 1.117 3 R CB 0.009 30.305 30.300 -0.006 0.000 0.985 3 R HN 0.489 nan 8.270 nan 0.000 0.442 4 L N 1.322 122.540 121.223 -0.009 0.000 2.381 4 L HA 0.338 4.678 4.340 -0.000 0.000 0.274 4 L C -0.040 176.823 176.870 -0.012 0.000 0.988 4 L CA -0.606 54.228 54.840 -0.010 0.000 0.824 4 L CB 1.934 43.986 42.059 -0.011 0.000 1.263 4 L HN 0.472 nan 8.230 nan 0.000 0.410 5 K N 4.012 124.405 120.400 -0.012 0.000 2.184 5 K HA 0.326 4.646 4.320 -0.000 0.000 0.259 5 K C -0.675 175.914 176.600 -0.017 0.000 1.119 5 K CA -0.407 55.872 56.287 -0.014 0.000 0.991 5 K CB 0.546 33.039 32.500 -0.012 0.000 1.522 5 K HN 0.495 nan 8.250 nan 0.000 0.405 6 V N 0.906 120.807 119.914 -0.022 0.000 2.439 6 V HA 0.454 4.574 4.120 -0.000 0.000 0.282 6 V C -0.510 175.565 176.094 -0.031 0.000 1.039 6 V CA -0.763 61.520 62.300 -0.028 0.000 0.913 6 V CB 1.193 32.995 31.823 -0.034 0.000 0.983 6 V HN 0.542 nan 8.190 nan 0.000 0.460 7 K N 4.687 125.067 120.400 -0.034 0.000 2.358 7 K HA 0.502 4.822 4.320 -0.000 0.000 0.260 7 K C -0.801 175.771 176.600 -0.047 0.000 0.956 7 K CA -0.816 55.450 56.287 -0.035 0.000 0.834 7 K CB 1.820 34.303 32.500 -0.027 0.000 1.102 7 K HN 0.931 nan 8.250 nan 0.000 0.431 8 L N 6.923 128.115 121.223 -0.052 0.000 2.515 8 L HA 0.016 4.356 4.340 -0.000 0.000 0.281 8 L C 0.988 177.823 176.870 -0.058 0.000 1.131 8 L CA -0.190 54.609 54.840 -0.068 0.000 0.905 8 L CB 0.481 42.501 42.059 -0.064 0.000 1.246 8 L HN 0.690 nan 8.230 nan 0.000 0.463 9 V N 1.847 121.723 119.914 -0.064 0.000 2.484 9 V HA 0.121 4.241 4.120 -0.000 0.000 0.236 9 V C 1.090 177.156 176.094 -0.048 0.000 1.062 9 V CA 0.012 62.283 62.300 -0.047 0.000 1.081 9 V CB -0.451 31.350 31.823 -0.037 0.000 0.751 9 V HN 0.653 nan 8.190 nan 0.000 0.484 10 K N 2.055 122.416 120.400 -0.064 0.000 2.368 10 K HA 0.244 4.564 4.320 -0.000 0.000 0.282 10 K C 0.320 176.858 176.600 -0.103 0.000 1.035 10 K CA 0.250 56.499 56.287 -0.063 0.000 0.973 10 K CB 0.814 33.282 32.500 -0.055 0.000 0.957 10 K HN 0.526 nan 8.250 nan 0.000 0.474 11 S N 4.494 120.158 115.700 -0.059 0.000 2.549 11 S HA 0.081 4.551 4.470 -0.000 0.000 0.286 11 S C -1.367 173.165 174.600 -0.113 0.000 1.314 11 S CA -1.247 56.917 58.200 -0.059 0.000 1.062 11 S CB 0.678 63.875 63.200 -0.004 0.000 0.865 11 S HN 0.626 nan 8.310 nan 0.000 0.498 12 P HA 0.150 nan 4.420 nan 0.000 0.234 12 P C 0.310 177.642 177.300 0.054 0.000 1.175 12 P CA 0.163 63.176 63.100 -0.146 0.000 0.801 12 P CB -0.053 31.575 31.700 -0.119 0.000 0.891 13 I N 0.778 121.390 120.570 0.069 0.000 2.845 13 I HA 0.001 4.171 4.170 -0.000 0.000 0.290 13 I C 1.717 177.949 176.117 0.191 0.000 1.202 13 I CA 1.619 62.982 61.300 0.104 0.000 1.406 13 I CB -0.441 37.600 38.000 0.069 0.000 1.383 13 I HN 0.238 nan 8.210 nan 0.000 0.549 14 G N 4.720 113.630 108.800 0.183 0.000 2.905 14 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.199 14 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.199 14 G C 0.045 175.045 174.900 0.166 0.000 1.370 14 G CA -0.700 44.492 45.100 0.155 0.000 0.966 14 G HN 0.413 nan 8.290 nan 0.000 0.522 15 Y N 2.991 123.312 120.300 0.036 0.000 2.812 15 Y HA 0.357 4.907 4.550 -0.000 0.000 0.348 15 Y C -1.603 174.318 175.900 0.035 0.000 1.274 15 Y CA -0.616 57.513 58.100 0.048 0.000 1.489 15 Y CB -0.568 37.944 38.460 0.088 0.000 1.348 15 Y HN 0.140 nan 8.280 nan 0.000 0.646 16 P HA 0.005 nan 4.420 nan 0.000 0.265 16 P C 0.296 177.653 177.300 0.095 0.000 1.193 16 P CA -0.193 62.965 63.100 0.095 0.000 0.765 16 P CB 0.743 32.485 31.700 0.069 0.000 0.823 17 K N 2.744 123.181 120.400 0.062 0.000 2.160 17 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 17 K C 1.374 178.003 176.600 0.047 0.000 1.047 17 K CA 1.603 57.920 56.287 0.050 0.000 0.930 17 K CB -0.950 31.570 32.500 0.034 0.000 0.720 17 K HN 0.630 nan 8.250 nan 0.000 0.450 18 D N 0.545 120.975 120.400 0.049 0.000 2.158 18 D HA -0.237 4.403 4.640 -0.000 0.000 0.197 18 D C 1.539 177.869 176.300 0.050 0.000 0.995 18 D CA 1.350 55.376 54.000 0.044 0.000 0.846 18 D CB -0.297 40.531 40.800 0.045 0.000 0.941 18 D HN 0.360 nan 8.370 nan 0.000 0.456 19 Q N 0.373 120.217 119.800 0.074 0.000 2.062 19 Q HA -0.014 4.326 4.340 -0.000 0.000 0.196 19 Q C 2.288 178.304 176.000 0.027 0.000 0.967 19 Q CA 0.881 56.725 55.803 0.069 0.000 0.832 19 Q CB -0.009 28.813 28.738 0.141 0.000 0.899 19 Q HN 0.320 nan 8.270 nan 0.000 0.442 20 K N 0.706 121.126 120.400 0.033 0.000 2.209 20 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 20 K C 1.938 178.540 176.600 0.004 0.000 1.048 20 K CA 1.058 57.350 56.287 0.009 0.000 0.940 20 K CB -0.086 32.426 32.500 0.021 0.000 0.729 20 K HN 0.112 nan 8.250 nan 0.000 0.451 21 A N 1.247 124.075 122.820 0.013 0.000 2.066 21 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 21 A C 2.240 179.825 177.584 0.002 0.000 1.157 21 A CA 1.384 53.426 52.037 0.008 0.000 0.670 21 A CB -0.369 18.639 19.000 0.013 0.000 0.804 21 A HN 0.307 nan 8.150 nan 0.000 0.453 22 A N 0.178 122.998 122.820 0.001 0.000 1.855 22 A HA 0.071 4.391 4.320 -0.000 0.000 0.213 22 A C 2.063 179.635 177.584 -0.020 0.000 1.195 22 A CA 1.159 53.192 52.037 -0.007 0.000 0.610 22 A CB -0.648 18.349 19.000 -0.005 0.000 0.837 22 A HN 0.422 nan 8.150 nan 0.000 0.444 23 L N -0.140 121.063 121.223 -0.032 0.000 1.997 23 L HA -0.296 4.044 4.340 -0.000 0.000 0.216 23 L C 2.658 179.511 176.870 -0.027 0.000 1.074 23 L CA 2.312 57.128 54.840 -0.040 0.000 0.763 23 L CB -0.602 41.427 42.059 -0.051 0.000 0.890 23 L HN 0.514 nan 8.230 nan 0.000 0.434 24 K N 0.342 120.730 120.400 -0.020 0.000 2.280 24 K HA -0.150 4.170 4.320 -0.000 0.000 0.202 24 K C 2.005 178.598 176.600 -0.012 0.000 1.047 24 K CA 1.080 57.359 56.287 -0.014 0.000 0.942 24 K CB 0.013 32.508 32.500 -0.008 0.000 0.739 24 K HN 0.309 nan 8.250 nan 0.000 0.457 25 A N 0.934 123.747 122.820 -0.011 0.000 1.968 25 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 25 A C 1.940 179.517 177.584 -0.012 0.000 1.169 25 A CA 0.780 52.811 52.037 -0.009 0.000 0.638 25 A CB -0.253 18.743 19.000 -0.007 0.000 0.812 25 A HN 0.302 nan 8.150 nan 0.000 0.446 26 L N -1.773 119.439 121.223 -0.017 0.000 2.270 26 L HA 0.152 4.492 4.340 -0.000 0.000 0.210 26 L C 1.754 178.613 176.870 -0.018 0.000 1.104 26 L CA 0.792 55.620 54.840 -0.019 0.000 0.804 26 L CB -0.219 41.824 42.059 -0.027 0.000 0.937 26 L HN 0.581 nan 8.230 nan 0.000 0.450 27 G N 0.406 109.195 108.800 -0.019 0.000 2.134 27 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.209 27 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.209 27 G C 0.215 175.103 174.900 -0.020 0.000 0.993 27 G CA -0.372 44.718 45.100 -0.017 0.000 0.669 27 G HN 0.199 nan 8.290 nan 0.000 0.519 28 L N 0.903 122.110 121.223 -0.026 0.000 2.422 28 L HA 0.442 4.782 4.340 -0.000 0.000 0.256 28 L C 1.768 178.620 176.870 -0.030 0.000 1.202 28 L CA -0.700 54.121 54.840 -0.031 0.000 1.119 28 L CB -0.122 41.912 42.059 -0.042 0.000 1.383 28 L HN 0.138 nan 8.230 nan 0.000 0.411 29 R N 1.397 121.883 120.500 -0.023 0.000 1.966 29 R HA 0.128 4.468 4.340 -0.000 0.000 0.170 29 R C 0.499 176.786 176.300 -0.022 0.000 1.036 29 R CA 0.127 56.215 56.100 -0.020 0.000 1.316 29 R CB 0.059 30.350 30.300 -0.014 0.000 0.696 29 R HN 0.498 nan 8.270 nan 0.000 0.572 30 R N 1.777 122.266 120.500 -0.018 0.000 2.619 30 R HA -0.048 4.292 4.340 -0.000 0.000 0.268 30 R C 0.072 176.359 176.300 -0.023 0.000 0.990 30 R CA -0.088 56.002 56.100 -0.018 0.000 1.092 30 R CB 0.047 30.339 30.300 -0.014 0.000 0.935 30 R HN 0.260 nan 8.270 nan 0.000 0.415 31 L N 3.541 124.750 121.223 -0.023 0.000 2.331 31 L HA 0.020 4.360 4.340 -0.000 0.000 0.278 31 L C 0.226 177.081 176.870 -0.024 0.000 1.106 31 L CA 0.800 55.623 54.840 -0.029 0.000 0.824 31 L CB 0.776 42.819 42.059 -0.028 0.000 1.142 31 L HN 0.819 nan 8.230 nan 0.000 0.443 32 Q N 1.712 121.494 119.800 -0.029 0.000 2.408 32 Q HA -0.182 4.158 4.340 -0.000 0.000 0.195 32 Q C 0.102 176.088 176.000 -0.023 0.000 0.615 32 Q CA 0.775 56.563 55.803 -0.024 0.000 1.337 32 Q CB -0.835 27.892 28.738 -0.018 0.000 1.126 32 Q HN 0.905 nan 8.270 nan 0.000 0.960 33 Q N 1.394 121.179 119.800 -0.025 0.000 2.313 33 Q HA 0.174 4.514 4.340 -0.000 0.000 0.266 33 Q C -0.355 175.630 176.000 -0.024 0.000 0.989 33 Q CA 0.466 56.255 55.803 -0.023 0.000 0.890 33 Q CB 0.627 29.351 28.738 -0.024 0.000 1.200 33 Q HN 0.105 nan 8.270 nan 0.000 0.396 34 E N 3.300 123.488 120.200 -0.020 0.000 2.283 34 E HA 0.498 4.848 4.350 -0.000 0.000 0.267 34 E C -0.649 175.940 176.600 -0.019 0.000 1.045 34 E CA -0.661 55.727 56.400 -0.020 0.000 0.884 34 E CB 1.508 31.198 29.700 -0.016 0.000 1.106 34 E HN 0.445 nan 8.360 nan 0.000 0.408 35 R N 0.862 121.351 120.500 -0.019 0.000 2.764 35 R HA 0.178 4.518 4.340 -0.000 0.000 0.250 35 R C -1.829 174.461 176.300 -0.017 0.000 1.122 35 R CA -0.397 55.692 56.100 -0.018 0.000 1.022 35 R CB 1.210 31.499 30.300 -0.020 0.000 1.266 35 R HN 0.424 nan 8.270 nan 0.000 0.454 36 V N 2.829 122.735 119.914 -0.014 0.000 2.483 36 V HA 0.752 4.872 4.120 -0.000 0.000 0.295 36 V C -0.257 175.830 176.094 -0.011 0.000 1.035 36 V CA -0.571 61.721 62.300 -0.012 0.000 0.896 36 V CB 1.492 33.309 31.823 -0.010 0.000 0.986 36 V HN 0.704 nan 8.190 nan 0.000 0.447 37 L N 0.994 122.210 121.223 -0.011 0.000 2.305 37 L HA 0.663 5.003 4.340 -0.000 0.000 0.239 37 L C 0.411 177.276 176.870 -0.008 0.000 1.146 37 L CA -0.902 53.931 54.840 -0.010 0.000 1.038 37 L CB 1.438 43.490 42.059 -0.011 0.000 1.591 37 L HN 0.591 nan 8.230 nan 0.000 0.438 38 E N 0.477 120.672 120.200 -0.007 0.000 4.556 38 E HA 0.050 4.400 4.350 -0.000 0.000 0.530 38 E C -0.860 175.737 176.600 -0.006 0.000 1.427 38 E CA 0.637 57.034 56.400 -0.006 0.000 3.438 38 E CB 0.188 29.885 29.700 -0.005 0.000 1.625 38 E HN 0.541 nan 8.360 nan 0.000 0.559 39 D N -0.612 119.785 120.400 -0.005 0.000 3.785 39 D HA 0.090 4.730 4.640 -0.000 0.000 0.241 39 D C -1.277 175.021 176.300 -0.003 0.000 1.488 39 D CA 0.183 54.180 54.000 -0.004 0.000 0.912 39 D CB -0.589 40.209 40.800 -0.004 0.000 1.418 39 D HN 0.360 nan 8.370 nan 0.000 0.749 40 T N -2.573 111.980 114.554 -0.002 0.000 2.889 40 T HA 0.603 4.953 4.350 -0.000 0.000 0.278 40 T C -1.747 172.952 174.700 -0.000 0.000 0.995 40 T CA -1.540 60.559 62.100 -0.001 0.000 0.966 40 T CB 1.620 70.487 68.868 -0.001 0.000 1.237 40 T HN -0.231 nan 8.240 nan 0.000 0.591 41 P HA 0.084 nan 4.420 nan 0.000 0.217 41 P C 1.458 178.759 177.300 0.002 0.000 1.150 41 P CA 1.328 64.429 63.100 0.002 0.000 0.832 41 P CB -0.274 31.428 31.700 0.002 0.000 0.787 42 A N -0.022 122.799 122.820 0.001 0.000 1.840 42 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 42 A C 2.040 179.624 177.584 -0.001 0.000 1.198 42 A CA 1.369 53.407 52.037 0.001 0.000 0.608 42 A CB -1.570 17.430 19.000 0.000 0.000 0.839 42 A HN -0.022 nan 8.150 nan 0.000 0.443 43 I N 0.155 120.723 120.570 -0.002 0.000 2.185 43 I HA -0.285 3.885 4.170 -0.000 0.000 0.246 43 I C 2.500 178.613 176.117 -0.005 0.000 1.088 43 I CA 1.678 62.976 61.300 -0.005 0.000 1.347 43 I CB -1.496 36.500 38.000 -0.006 0.000 1.041 43 I HN 0.360 nan 8.210 nan 0.000 0.415 44 R N 0.540 121.038 120.500 -0.003 0.000 2.073 44 R HA -0.043 4.297 4.340 -0.000 0.000 0.229 44 R C 2.445 178.745 176.300 0.000 0.000 1.120 44 R CA 1.093 57.191 56.100 -0.002 0.000 0.967 44 R CB -0.756 29.544 30.300 0.000 0.000 0.862 44 R HN 0.468 nan 8.270 nan 0.000 0.436 45 G N 2.163 110.965 108.800 0.003 0.000 2.808 45 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.225 45 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.225 45 G C 1.087 175.992 174.900 0.007 0.000 1.210 45 G CA 1.846 46.950 45.100 0.007 0.000 0.777 45 G HN 0.311 nan 8.290 nan 0.000 0.640 46 N N 0.372 119.073 118.700 0.002 0.000 2.058 46 N HA -0.100 4.640 4.740 -0.000 0.000 0.191 46 N C 2.286 177.788 175.510 -0.014 0.000 1.037 46 N CA 1.517 54.565 53.050 -0.004 0.000 0.848 46 N CB -0.935 37.546 38.487 -0.010 0.000 1.021 46 N HN 0.214 nan 8.380 nan 0.000 0.422 47 V N 1.856 121.759 119.914 -0.019 0.000 2.418 47 V HA -0.268 3.852 4.120 -0.000 0.000 0.258 47 V C 2.042 178.124 176.094 -0.020 0.000 1.088 47 V CA 1.808 64.092 62.300 -0.028 0.000 1.091 47 V CB -0.593 31.217 31.823 -0.021 0.000 0.669 47 V HN 0.375 nan 8.190 nan 0.000 0.461 48 E N 0.387 120.588 120.200 0.001 0.000 2.046 48 E HA -0.202 4.148 4.350 -0.000 0.000 0.190 48 E C 2.159 178.786 176.600 0.045 0.000 0.982 48 E CA 1.069 57.482 56.400 0.022 0.000 0.800 48 E CB -0.373 29.342 29.700 0.026 0.000 0.756 48 E HN 0.601 nan 8.360 nan 0.000 0.449 49 K N 1.225 121.651 120.400 0.043 0.000 2.160 49 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 49 K C 1.906 178.544 176.600 0.063 0.000 1.047 49 K CA 1.577 57.912 56.287 0.079 0.000 0.930 49 K CB 0.136 32.668 32.500 0.053 0.000 0.720 49 K HN 0.154 nan 8.250 nan 0.000 0.450 50 V N -3.788 116.074 119.914 -0.087 0.000 3.483 50 V HA 0.339 4.459 4.120 -0.000 0.000 0.301 50 V C 1.634 177.465 176.094 -0.439 0.000 1.389 50 V CA 0.539 62.651 62.300 -0.314 0.000 1.101 50 V CB 0.139 31.836 31.823 -0.210 0.000 0.971 50 V HN 0.172 nan 8.190 nan 0.000 0.434 51 A N 2.312 125.000 122.820 -0.220 0.000 1.915 51 A HA -0.302 4.018 4.320 -0.000 0.000 0.220 51 A C 1.913 179.416 177.584 -0.136 0.000 1.198 51 A CA 2.713 54.690 52.037 -0.100 0.000 0.647 51 A CB -1.239 17.788 19.000 0.045 0.000 0.825 51 A HN 1.052 nan 8.150 nan 0.000 0.456 52 H N -1.919 117.156 119.070 0.007 0.000 2.556 52 H HA 0.464 5.020 4.556 -0.000 0.000 0.273 52 H C 0.983 176.290 175.328 -0.035 0.000 1.030 52 H CA 0.695 56.757 56.048 0.023 0.000 1.156 52 H CB -0.259 29.559 29.762 0.094 0.000 1.326 52 H HN 0.416 nan 8.280 nan 0.000 0.609 53 L N -0.321 120.667 121.223 -0.393 0.000 2.993 53 L HA 0.307 4.647 4.340 -0.000 0.000 0.264 53 L C -0.403 176.350 176.870 -0.195 0.000 1.154 53 L CA -0.159 54.495 54.840 -0.310 0.000 0.972 53 L CB 1.086 42.873 42.059 -0.454 0.000 1.373 53 L HN 0.099 nan 8.230 nan 0.000 0.564 54 V N -0.052 119.760 119.914 -0.170 0.000 2.864 54 V HA 0.422 4.541 4.120 -0.000 0.000 0.314 54 V C -0.430 175.624 176.094 -0.067 0.000 1.073 54 V CA -0.694 61.542 62.300 -0.107 0.000 0.956 54 V CB 2.571 34.333 31.823 -0.102 0.000 1.023 54 V HN 0.106 nan 8.190 nan 0.000 0.435 55 R N 1.274 121.746 120.500 -0.048 0.000 2.288 55 R HA 0.673 5.013 4.340 -0.000 0.000 0.326 55 R C -0.828 175.456 176.300 -0.027 0.000 0.959 55 R CA -0.239 55.843 56.100 -0.030 0.000 0.834 55 R CB 1.589 31.875 30.300 -0.024 0.000 1.157 55 R HN 0.626 nan 8.270 nan 0.000 0.470 56 V N 2.112 122.013 119.914 -0.022 0.000 3.295 56 V HA 0.470 4.590 4.120 -0.000 0.000 0.308 56 V C 0.170 176.256 176.094 -0.013 0.000 1.068 56 V CA -0.413 61.876 62.300 -0.019 0.000 1.062 56 V CB 1.595 33.408 31.823 -0.017 0.000 1.162 56 V HN 0.795 nan 8.190 nan 0.000 0.456 57 E N -0.497 119.696 120.200 -0.012 0.000 2.392 57 E HA 0.454 4.803 4.350 -0.000 0.000 0.281 57 E C -2.272 174.324 176.600 -0.008 0.000 1.088 57 E CA -0.589 55.806 56.400 -0.009 0.000 0.850 57 E CB 2.200 31.895 29.700 -0.009 0.000 1.267 57 E HN 0.337 nan 8.360 nan 0.000 0.438 58 V N 2.113 122.024 119.914 -0.006 0.000 2.472 58 V HA 0.633 4.753 4.120 -0.000 0.000 0.290 58 V C -0.004 176.087 176.094 -0.005 0.000 1.037 58 V CA -0.440 61.857 62.300 -0.005 0.000 0.908 58 V CB 1.197 33.018 31.823 -0.004 0.000 0.985 58 V HN 0.533 nan 8.190 nan 0.000 0.454 59 V N 0.000 119.911 119.914 -0.005 0.000 0.000 59 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 59 V CA 0.000 62.297 62.300 -0.005 0.000 0.000 59 V CB 0.000 31.820 31.823 -0.006 0.000 0.000 59 V HN 0.000 nan 8.190 nan 0.000 0.000