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 2b9p_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MPRLKVKLVK SPIGYPKDQK AALKALGLRR LQQERVLEDT PAIRGNVEKV DATA SEQUENCE AHLVRVEVVE 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 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 P HA -0.078 nan 4.420 nan 0.000 0.243 2 P C -0.745 176.552 177.300 -0.005 0.000 1.107 2 P CA 1.076 64.173 63.100 -0.004 0.000 0.848 2 P CB -0.199 31.499 31.700 -0.005 0.000 0.771 3 R N 3.530 124.027 120.500 -0.005 0.000 2.254 3 R HA 0.444 4.784 4.340 0.000 0.000 0.318 3 R C 0.090 176.387 176.300 -0.006 0.000 1.031 3 R CA -0.720 55.377 56.100 -0.005 0.000 0.905 3 R CB 0.780 31.077 30.300 -0.005 0.000 1.050 3 R HN 0.404 nan 8.270 nan 0.000 0.456 4 L N 2.571 123.790 121.223 -0.007 0.000 2.309 4 L HA 0.497 4.837 4.340 0.000 0.000 0.282 4 L C 0.063 176.927 176.870 -0.009 0.000 1.036 4 L CA -0.711 54.124 54.840 -0.009 0.000 0.806 4 L CB 1.289 43.341 42.059 -0.011 0.000 1.220 4 L HN 0.494 nan 8.230 nan 0.000 0.429 5 K N 3.009 123.404 120.400 -0.009 0.000 2.621 5 K HA 0.483 4.803 4.320 0.000 0.000 0.233 5 K C -1.456 175.138 176.600 -0.011 0.000 0.972 5 K CA -0.353 55.929 56.287 -0.009 0.000 0.988 5 K CB 1.959 34.454 32.500 -0.007 0.000 1.187 5 K HN 0.444 nan 8.250 nan 0.000 0.471 6 V N 3.028 122.934 119.914 -0.013 0.000 2.850 6 V HA 0.571 4.691 4.120 0.000 0.000 0.315 6 V C -0.751 175.334 176.094 -0.014 0.000 1.064 6 V CA -0.461 61.830 62.300 -0.016 0.000 0.979 6 V CB 1.786 33.597 31.823 -0.021 0.000 1.039 6 V HN 0.804 nan 8.190 nan 0.000 0.452 7 K N 2.813 123.204 120.400 -0.015 0.000 2.349 7 K HA 0.652 4.972 4.320 0.000 0.000 0.243 7 K C -1.796 174.794 176.600 -0.016 0.000 1.058 7 K CA -0.958 55.321 56.287 -0.013 0.000 0.871 7 K CB 1.875 34.369 32.500 -0.010 0.000 1.337 7 K HN 0.571 nan 8.250 nan 0.000 0.469 8 L N 2.266 123.481 121.223 -0.013 0.000 2.307 8 L HA 0.546 4.886 4.340 0.000 0.000 0.284 8 L C -1.377 175.484 176.870 -0.014 0.000 1.023 8 L CA -0.303 54.528 54.840 -0.015 0.000 0.810 8 L CB 1.612 43.664 42.059 -0.012 0.000 1.231 8 L HN 0.457 nan 8.230 nan 0.000 0.423 9 V N 1.174 121.077 119.914 -0.017 0.000 3.167 9 V HA 0.490 4.610 4.120 0.000 0.000 0.293 9 V C -0.606 175.471 176.094 -0.028 0.000 1.379 9 V CA -1.530 60.760 62.300 -0.016 0.000 1.019 9 V CB 1.506 33.324 31.823 -0.009 0.000 1.115 9 V HN 0.690 nan 8.190 nan 0.000 0.442 10 K N 1.314 121.689 120.400 -0.041 0.000 5.349 10 K HA -0.141 4.179 4.320 0.000 0.000 0.360 10 K C 0.188 176.709 176.600 -0.133 0.000 0.960 10 K CA 0.939 57.173 56.287 -0.089 0.000 1.134 10 K CB -0.820 31.607 32.500 -0.122 0.000 1.782 10 K HN 1.611 nan 8.250 nan 0.000 0.408 11 S N 3.633 119.291 115.700 -0.071 0.000 2.642 11 S HA -0.017 4.453 4.470 0.000 0.000 0.308 11 S C -1.124 173.420 174.600 -0.093 0.000 1.255 11 S CA -0.604 57.575 58.200 -0.035 0.000 1.057 11 S CB 0.632 63.850 63.200 0.031 0.000 0.785 11 S HN 0.443 nan 8.310 nan 0.000 0.500 12 P HA 0.043 nan 4.420 nan 0.000 0.259 12 P C 0.009 177.535 177.300 0.376 0.000 1.307 12 P CA -0.095 63.028 63.100 0.039 0.000 0.768 12 P CB -0.358 31.375 31.700 0.056 0.000 1.199 13 I N 1.106 121.890 120.570 0.356 0.000 2.907 13 I HA -0.038 4.132 4.170 0.000 0.000 0.285 13 I C 1.799 178.074 176.117 0.263 0.000 1.189 13 I CA 1.480 62.954 61.300 0.291 0.000 1.376 13 I CB -1.590 36.531 38.000 0.202 0.000 1.420 13 I HN 0.278 nan 8.210 nan 0.000 0.544 14 G N 5.566 114.432 108.800 0.110 0.000 2.205 14 G HA2 -0.312 3.648 3.960 0.000 0.000 0.261 14 G HA3 -0.312 3.648 3.960 0.000 0.000 0.261 14 G C 0.159 174.980 174.900 -0.131 0.000 0.980 14 G CA -0.219 44.841 45.100 -0.067 0.000 0.632 14 G HN 0.527 nan 8.290 nan 0.000 0.533 15 Y N 1.200 121.514 120.300 0.023 0.000 2.314 15 Y HA 0.497 5.047 4.550 0.000 0.000 0.334 15 Y C -1.275 174.646 175.900 0.034 0.000 1.266 15 Y CA -2.004 56.116 58.100 0.034 0.000 1.391 15 Y CB -0.202 38.294 38.460 0.060 0.000 1.306 15 Y HN -0.041 nan 8.280 nan 0.000 0.558 16 P HA -0.194 nan 4.420 nan 0.000 0.269 16 P C 0.317 177.665 177.300 0.079 0.000 1.153 16 P CA 0.254 63.415 63.100 0.101 0.000 0.754 16 P CB 0.676 32.442 31.700 0.110 0.000 0.758 17 K N 3.581 124.010 120.400 0.049 0.000 2.202 17 K HA -0.247 4.073 4.320 0.000 0.000 0.227 17 K C 1.587 178.209 176.600 0.037 0.000 0.856 17 K CA 2.168 58.477 56.287 0.037 0.000 1.034 17 K CB -1.224 31.291 32.500 0.024 0.000 0.610 17 K HN 0.577 nan 8.250 nan 0.000 0.718 18 D N -0.584 119.832 120.400 0.027 0.000 3.146 18 D HA -0.355 4.285 4.640 0.000 0.000 0.362 18 D C 1.641 177.954 176.300 0.022 0.000 1.082 18 D CA 2.920 56.932 54.000 0.020 0.000 1.135 18 D CB -0.761 40.049 40.800 0.017 0.000 1.068 18 D HN 0.437 nan 8.370 nan 0.000 0.500 19 Q N 0.065 119.882 119.800 0.028 0.000 2.191 19 Q HA -0.292 4.048 4.340 0.000 0.000 0.219 19 Q C 2.144 178.154 176.000 0.018 0.000 1.044 19 Q CA 2.571 58.387 55.803 0.023 0.000 0.933 19 Q CB -0.457 28.316 28.738 0.058 0.000 1.049 19 Q HN 0.409 nan 8.270 nan 0.000 0.424 20 K N -0.233 120.189 120.400 0.036 0.000 1.987 20 K HA -0.128 4.192 4.320 0.000 0.000 0.216 20 K C 2.085 178.693 176.600 0.014 0.000 1.051 20 K CA 1.452 57.757 56.287 0.030 0.000 0.942 20 K CB -0.893 31.631 32.500 0.041 0.000 0.722 20 K HN 0.322 nan 8.250 nan 0.000 0.444 21 A N 1.594 124.422 122.820 0.013 0.000 1.881 21 A HA -0.277 4.043 4.320 0.000 0.000 0.219 21 A C 2.418 180.002 177.584 -0.001 0.000 1.215 21 A CA 3.216 55.257 52.037 0.006 0.000 0.648 21 A CB -1.104 17.900 19.000 0.006 0.000 0.832 21 A HN 0.426 nan 8.150 nan 0.000 0.455 22 A N -0.547 122.271 122.820 -0.004 0.000 2.104 22 A HA -0.126 4.194 4.320 0.000 0.000 0.223 22 A C 2.062 179.636 177.584 -0.017 0.000 1.164 22 A CA 1.837 53.866 52.037 -0.014 0.000 0.659 22 A CB -0.771 18.215 19.000 -0.023 0.000 0.808 22 A HN 0.607 nan 8.150 nan 0.000 0.465 23 L N -1.004 120.212 121.223 -0.011 0.000 1.971 23 L HA -0.111 4.229 4.340 0.000 0.000 0.208 23 L C 2.464 179.330 176.870 -0.007 0.000 1.083 23 L CA 1.769 56.602 54.840 -0.011 0.000 0.753 23 L CB -1.016 41.042 42.059 -0.002 0.000 0.893 23 L HN 0.397 nan 8.230 nan 0.000 0.436 24 K N 0.934 121.333 120.400 -0.001 0.000 2.286 24 K HA -0.166 4.154 4.320 0.000 0.000 0.203 24 K C 1.820 178.418 176.600 -0.003 0.000 1.045 24 K CA 1.193 57.480 56.287 -0.000 0.000 0.935 24 K CB -0.049 32.453 32.500 0.003 0.000 0.737 24 K HN 0.364 nan 8.250 nan 0.000 0.460 25 A N 1.625 124.442 122.820 -0.004 0.000 1.833 25 A HA -0.063 4.257 4.320 0.000 0.000 0.215 25 A C 1.956 179.536 177.584 -0.008 0.000 1.275 25 A CA 1.362 53.396 52.037 -0.006 0.000 0.602 25 A CB -1.006 17.990 19.000 -0.006 0.000 0.929 25 A HN 0.309 nan 8.150 nan 0.000 0.462 26 L N -0.681 120.535 121.223 -0.011 0.000 2.256 26 L HA -0.148 4.192 4.340 0.000 0.000 0.218 26 L C 1.283 178.147 176.870 -0.010 0.000 1.089 26 L CA 0.945 55.777 54.840 -0.013 0.000 0.777 26 L CB -1.578 40.470 42.059 -0.018 0.000 0.890 26 L HN 0.941 nan 8.230 nan 0.000 0.439 27 G N 0.422 109.216 108.800 -0.009 0.000 2.788 27 G HA2 -0.083 3.877 3.960 0.000 0.000 0.301 27 G HA3 -0.083 3.877 3.960 0.000 0.000 0.301 27 G C -0.637 174.259 174.900 -0.008 0.000 1.000 27 G CA -0.598 44.498 45.100 -0.007 0.000 1.267 27 G HN 0.185 nan 8.290 nan 0.000 0.578 28 L N 2.512 123.731 121.223 -0.006 0.000 2.490 28 L HA 0.532 4.872 4.340 0.000 0.000 0.256 28 L C 0.892 177.760 176.870 -0.003 0.000 1.089 28 L CA -1.218 53.618 54.840 -0.007 0.000 0.916 28 L CB 0.770 42.823 42.059 -0.010 0.000 1.188 28 L HN 0.277 nan 8.230 nan 0.000 0.476 29 R N 1.414 121.913 120.500 -0.002 0.000 1.128 29 R HA 0.402 4.742 4.340 0.000 0.000 0.078 29 R C 0.709 177.010 176.300 0.001 0.000 0.715 29 R CA -0.643 55.457 56.100 0.001 0.000 2.061 29 R CB -0.031 30.269 30.300 0.001 0.000 0.798 29 R HN 0.540 nan 8.270 nan 0.000 0.757 30 R N 1.996 122.497 120.500 0.002 0.000 2.950 30 R HA -0.071 4.269 4.340 0.000 0.000 0.277 30 R C 0.653 176.954 176.300 0.000 0.000 0.984 30 R CA 0.317 56.418 56.100 0.002 0.000 1.163 30 R CB -0.707 29.594 30.300 0.002 0.000 1.094 30 R HN 0.571 nan 8.270 nan 0.000 0.482 31 L N 0.082 121.306 121.223 0.001 0.000 2.475 31 L HA -0.062 4.278 4.340 0.000 0.000 0.212 31 L C 0.284 177.152 176.870 -0.003 0.000 1.204 31 L CA 0.272 55.112 54.840 -0.001 0.000 0.843 31 L CB 0.028 42.088 42.059 0.002 0.000 1.360 31 L HN 0.927 nan 8.230 nan 0.000 0.527 32 Q N 0.605 120.402 119.800 -0.005 0.000 2.330 32 Q HA -0.255 4.085 4.340 0.000 0.000 0.371 32 Q C -0.772 175.225 176.000 -0.005 0.000 1.269 32 Q CA 1.131 56.930 55.803 -0.005 0.000 1.179 32 Q CB -1.287 27.448 28.738 -0.004 0.000 1.403 32 Q HN 0.551 nan 8.270 nan 0.000 0.354 33 Q N 0.408 120.204 119.800 -0.006 0.000 2.378 33 Q HA 0.500 4.840 4.340 0.000 0.000 0.276 33 Q C -1.046 174.949 176.000 -0.007 0.000 1.083 33 Q CA -0.667 55.133 55.803 -0.005 0.000 0.856 33 Q CB 1.369 30.104 28.738 -0.004 0.000 1.383 33 Q HN 0.642 nan 8.270 nan 0.000 0.458 34 E N 1.287 121.483 120.200 -0.006 0.000 2.199 34 E HA 0.510 4.860 4.350 0.000 0.000 0.265 34 E C -0.702 175.893 176.600 -0.007 0.000 0.882 34 E CA -0.765 55.631 56.400 -0.007 0.000 0.759 34 E CB 1.773 31.470 29.700 -0.006 0.000 1.148 34 E HN 0.222 nan 8.360 nan 0.000 0.412 35 R N 0.980 121.475 120.500 -0.009 0.000 2.867 35 R HA 0.629 4.969 4.340 0.000 0.000 0.268 35 R C -1.029 175.265 176.300 -0.009 0.000 1.014 35 R CA -0.960 55.135 56.100 -0.008 0.000 0.946 35 R CB 1.968 32.262 30.300 -0.009 0.000 1.208 35 R HN 0.473 nan 8.270 nan 0.000 0.477 36 V N -1.043 118.866 119.914 -0.008 0.000 3.007 36 V HA 0.770 4.890 4.120 0.000 0.000 0.311 36 V C -0.630 175.459 176.094 -0.008 0.000 1.120 36 V CA -0.797 61.498 62.300 -0.008 0.000 0.980 36 V CB 2.630 34.449 31.823 -0.006 0.000 1.033 36 V HN 0.590 nan 8.190 nan 0.000 0.429 37 L N 0.418 121.636 121.223 -0.008 0.000 2.654 37 L HA 0.635 4.975 4.340 0.000 0.000 0.257 37 L C -1.130 175.736 176.870 -0.007 0.000 1.093 37 L CA -0.909 53.927 54.840 -0.008 0.000 0.903 37 L CB 2.487 44.540 42.059 -0.009 0.000 1.520 37 L HN 0.745 nan 8.230 nan 0.000 0.402 38 E N 0.411 120.607 120.200 -0.007 0.000 2.343 38 E HA 0.116 4.466 4.350 0.000 0.000 0.269 38 E C 0.037 176.632 176.600 -0.007 0.000 1.047 38 E CA -0.495 55.901 56.400 -0.006 0.000 0.874 38 E CB 0.430 30.127 29.700 -0.005 0.000 1.033 38 E HN 0.558 nan 8.360 nan 0.000 0.409 39 D N 1.561 121.957 120.400 -0.006 0.000 2.355 39 D HA -0.337 4.303 4.640 0.000 0.000 0.192 39 D C 0.196 176.491 176.300 -0.007 0.000 1.014 39 D CA 2.102 56.098 54.000 -0.007 0.000 0.862 39 D CB -1.316 39.480 40.800 -0.006 0.000 0.986 39 D HN 0.533 nan 8.370 nan 0.000 0.456 40 T N 1.398 115.948 114.554 -0.006 0.000 1.417 40 T HA -0.125 4.225 4.350 0.000 0.000 0.662 40 T C -1.876 172.820 174.700 -0.007 0.000 0.963 40 T CA 0.370 62.467 62.100 -0.006 0.000 3.514 40 T CB -0.081 68.784 68.868 -0.006 0.000 1.992 40 T HN 0.086 nan 8.240 nan 0.000 0.362 41 P HA -0.201 nan 4.420 nan 0.000 0.218 41 P C 1.484 178.779 177.300 -0.008 0.000 1.154 41 P CA 1.963 65.058 63.100 -0.007 0.000 0.872 41 P CB -0.231 31.465 31.700 -0.005 0.000 0.790 42 A N -0.127 122.689 122.820 -0.007 0.000 3.104 42 A HA -0.263 4.057 4.320 0.000 0.000 0.180 42 A C 1.871 179.449 177.584 -0.010 0.000 0.863 42 A CA 2.396 54.428 52.037 -0.007 0.000 1.125 42 A CB -1.730 17.266 19.000 -0.006 0.000 0.775 42 A HN 0.082 nan 8.150 nan 0.000 0.552 43 I N -0.179 120.385 120.570 -0.010 0.000 2.317 43 I HA -0.408 3.762 4.170 0.000 0.000 0.244 43 I C 2.383 178.491 176.117 -0.014 0.000 0.986 43 I CA 2.630 63.923 61.300 -0.012 0.000 1.286 43 I CB -1.221 36.772 38.000 -0.011 0.000 0.983 43 I HN 0.644 nan 8.210 nan 0.000 0.422 44 R N 0.800 121.292 120.500 -0.013 0.000 2.205 44 R HA -0.178 4.162 4.340 0.000 0.000 0.221 44 R C 2.288 178.577 176.300 -0.018 0.000 1.101 44 R CA 2.438 58.530 56.100 -0.015 0.000 0.869 44 R CB -1.298 28.995 30.300 -0.012 0.000 0.815 44 R HN 0.464 nan 8.270 nan 0.000 0.434 45 G N 0.387 109.178 108.800 -0.015 0.000 3.248 45 G HA2 -0.507 3.453 3.960 0.000 0.000 0.228 45 G HA3 -0.507 3.453 3.960 0.000 0.000 0.228 45 G C 0.980 175.867 174.900 -0.022 0.000 1.100 45 G CA 1.553 46.643 45.100 -0.016 0.000 0.750 45 G HN 0.640 nan 8.290 nan 0.000 1.046 46 N N -0.293 118.395 118.700 -0.020 0.000 1.763 46 N HA -0.279 4.461 4.740 0.000 0.000 0.135 46 N C 2.209 177.696 175.510 -0.038 0.000 0.598 46 N CA 3.046 56.081 53.050 -0.026 0.000 0.814 46 N CB -0.986 37.489 38.487 -0.021 0.000 0.800 46 N HN 0.295 nan 8.380 nan 0.000 1.264 47 V N 1.537 121.428 119.914 -0.037 0.000 2.233 47 V HA -0.386 3.734 4.120 0.000 0.000 0.256 47 V C 2.504 178.561 176.094 -0.062 0.000 1.069 47 V CA 2.610 64.881 62.300 -0.048 0.000 1.054 47 V CB -1.189 30.612 31.823 -0.037 0.000 0.664 47 V HN 0.658 nan 8.190 nan 0.000 0.453 48 E N 1.811 121.982 120.200 -0.048 0.000 2.019 48 E HA -0.362 3.988 4.350 0.000 0.000 0.208 48 E C 2.125 178.685 176.600 -0.067 0.000 1.030 48 E CA 2.408 58.779 56.400 -0.048 0.000 0.856 48 E CB -1.090 28.592 29.700 -0.031 0.000 0.781 48 E HN 0.633 nan 8.360 nan 0.000 0.471 49 K N 0.774 121.142 120.400 -0.054 0.000 2.066 49 K HA -0.266 4.054 4.320 0.000 0.000 0.221 49 K C 2.342 178.872 176.600 -0.118 0.000 1.056 49 K CA 3.305 59.557 56.287 -0.058 0.000 0.950 49 K CB -0.615 31.861 32.500 -0.039 0.000 0.726 49 K HN 0.237 nan 8.250 nan 0.000 0.456 50 V N -1.560 118.272 119.914 -0.137 0.000 2.636 50 V HA -0.219 3.901 4.120 0.000 0.000 0.258 50 V C 1.757 177.630 176.094 -0.368 0.000 1.092 50 V CA 1.524 63.684 62.300 -0.233 0.000 1.110 50 V CB -1.832 29.898 31.823 -0.156 0.000 0.685 50 V HN 0.582 nan 8.190 nan 0.000 0.481 51 A N 1.911 124.599 122.820 -0.220 0.000 5.045 51 A HA -0.468 3.852 4.320 0.000 0.000 0.760 51 A C 1.894 179.333 177.584 -0.242 0.000 1.455 51 A CA 3.885 55.820 52.037 -0.170 0.000 2.478 51 A CB -2.147 16.797 19.000 -0.093 0.000 1.593 51 A HN 1.709 nan 8.150 nan 0.000 0.840 52 H N -0.544 118.509 119.070 -0.028 0.000 2.486 52 H HA -0.258 4.298 4.556 0.000 0.000 0.276 52 H C 1.474 176.767 175.328 -0.060 0.000 1.115 52 H CA 2.489 58.513 56.048 -0.040 0.000 1.037 52 H CB -1.082 28.654 29.762 -0.042 0.000 1.313 52 H HN 0.744 nan 8.280 nan 0.000 0.501 53 L N -0.175 120.810 121.223 -0.397 0.000 2.040 53 L HA -0.307 4.033 4.340 0.000 0.000 0.228 53 L C 1.655 178.505 176.870 -0.035 0.000 1.092 53 L CA 3.253 57.974 54.840 -0.198 0.000 0.805 53 L CB -0.227 41.693 42.059 -0.233 0.000 0.905 53 L HN 0.563 nan 8.230 nan 0.000 0.443 54 V N -4.767 115.122 119.914 -0.042 0.000 6.636 54 V HA 0.374 4.494 4.120 0.000 0.000 0.282 54 V C -0.378 175.707 176.094 -0.015 0.000 1.603 54 V CA -0.604 61.685 62.300 -0.018 0.000 0.776 54 V CB 1.034 32.843 31.823 -0.025 0.000 1.737 54 V HN 0.297 nan 8.190 nan 0.000 0.377 55 R N -0.275 120.214 120.500 -0.018 0.000 2.574 55 R HA 0.781 5.121 4.340 0.000 0.000 0.288 55 R C -2.112 174.178 176.300 -0.016 0.000 1.004 55 R CA -0.366 55.726 56.100 -0.014 0.000 0.895 55 R CB 2.323 32.618 30.300 -0.008 0.000 1.191 55 R HN 0.603 nan 8.270 nan 0.000 0.444 56 V N 3.315 123.219 119.914 -0.016 0.000 2.532 56 V HA 0.412 4.532 4.120 0.000 0.000 0.295 56 V C -0.321 175.766 176.094 -0.011 0.000 1.041 56 V CA -0.427 61.864 62.300 -0.015 0.000 0.926 56 V CB 1.680 33.492 31.823 -0.018 0.000 0.992 56 V HN 0.792 nan 8.190 nan 0.000 0.457 57 E N 2.866 123.060 120.200 -0.010 0.000 2.275 57 E HA 0.467 4.817 4.350 0.000 0.000 0.270 57 E C -1.618 174.978 176.600 -0.007 0.000 0.882 57 E CA -0.652 55.744 56.400 -0.008 0.000 0.758 57 E CB 2.300 31.996 29.700 -0.007 0.000 1.195 57 E HN 0.437 nan 8.360 nan 0.000 0.419 58 V N 5.104 125.015 119.914 -0.006 0.000 2.387 58 V HA 0.161 4.281 4.120 0.000 0.000 0.260 58 V C 0.363 176.454 176.094 -0.005 0.000 1.054 58 V CA 0.111 62.407 62.300 -0.006 0.000 0.967 58 V CB 0.311 32.130 31.823 -0.005 0.000 1.036 58 V HN 0.527 nan 8.190 nan 0.000 0.481 59 V N 3.973 123.884 119.914 -0.005 0.000 5.838 59 V HA 0.700 4.820 4.120 0.000 0.000 0.296 59 V C -0.306 175.785 176.094 -0.004 0.000 1.592 59 V CA -0.603 61.694 62.300 -0.004 0.000 0.723 59 V CB 1.812 33.632 31.823 -0.005 0.000 1.408 59 V HN 0.863 nan 8.190 nan 0.000 0.418 60 E N 0.000 120.198 120.200 -0.004 0.000 2.725 60 E HA 0.000 4.350 4.350 0.000 0.000 0.291 60 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 60 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 60 E HN 0.000 nan 8.360 nan 0.000 0.440