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 3mrz_1_Z 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 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 P HA 0.325 nan 4.420 nan 0.000 0.272 2 P C -0.157 177.140 177.300 -0.006 0.000 1.240 2 P CA -0.137 62.960 63.100 -0.005 0.000 0.791 2 P CB 0.829 32.526 31.700 -0.005 0.000 0.978 3 R N 0.354 120.851 120.500 -0.006 0.000 2.784 3 R HA 0.338 4.678 4.340 -0.000 0.000 0.266 3 R C -0.089 176.206 176.300 -0.008 0.000 1.044 3 R CA -0.121 55.975 56.100 -0.007 0.000 1.151 3 R CB -0.016 30.280 30.300 -0.006 0.000 1.037 3 R HN 0.459 nan 8.270 nan 0.000 0.478 4 L N 2.384 123.601 121.223 -0.010 0.000 2.485 4 L HA 0.263 4.603 4.340 -0.000 0.000 0.260 4 L C -0.371 176.491 176.870 -0.013 0.000 0.998 4 L CA -0.482 54.351 54.840 -0.012 0.000 0.883 4 L CB 1.571 43.622 42.059 -0.013 0.000 1.196 4 L HN 0.501 nan 8.230 nan 0.000 0.443 5 K N 2.798 123.190 120.400 -0.012 0.000 2.379 5 K HA 0.424 4.744 4.320 -0.000 0.000 0.284 5 K C -1.063 175.527 176.600 -0.017 0.000 1.044 5 K CA -0.156 56.123 56.287 -0.014 0.000 0.974 5 K CB 0.876 33.369 32.500 -0.011 0.000 0.962 5 K HN 0.299 nan 8.250 nan 0.000 0.474 6 V N 5.435 125.337 119.914 -0.020 0.000 2.488 6 V HA 0.238 4.358 4.120 -0.000 0.000 0.293 6 V C -0.661 175.417 176.094 -0.027 0.000 1.027 6 V CA -0.863 61.421 62.300 -0.027 0.000 0.862 6 V CB 1.432 33.236 31.823 -0.032 0.000 1.008 6 V HN 0.749 nan 8.190 nan 0.000 0.428 7 K N 4.800 125.184 120.400 -0.028 0.000 2.235 7 K HA 0.532 4.852 4.320 -0.000 0.000 0.266 7 K C -0.723 175.857 176.600 -0.033 0.000 0.980 7 K CA -0.685 55.587 56.287 -0.026 0.000 0.849 7 K CB 1.498 33.987 32.500 -0.019 0.000 1.098 7 K HN 0.564 nan 8.250 nan 0.000 0.445 8 L N 6.604 127.808 121.223 -0.033 0.000 2.380 8 L HA 0.139 4.479 4.340 -0.000 0.000 0.273 8 L C 0.358 177.211 176.870 -0.029 0.000 1.138 8 L CA 0.449 55.265 54.840 -0.039 0.000 0.832 8 L CB 1.294 43.332 42.059 -0.036 0.000 1.124 8 L HN 0.824 nan 8.230 nan 0.000 0.454 9 V N 1.101 120.995 119.914 -0.032 0.000 3.221 9 V HA 0.351 4.471 4.120 -0.000 0.000 0.254 9 V C 0.621 176.711 176.094 -0.006 0.000 1.586 9 V CA -0.332 61.959 62.300 -0.016 0.000 1.074 9 V CB 0.214 32.029 31.823 -0.013 0.000 0.912 9 V HN 0.642 nan 8.190 nan 0.000 0.426 10 K N 2.718 123.105 120.400 -0.021 0.000 2.263 10 K HA 0.500 4.820 4.320 -0.000 0.000 0.272 10 K C -0.055 176.551 176.600 0.009 0.000 1.033 10 K CA 0.187 56.476 56.287 0.003 0.000 0.884 10 K CB 1.639 34.131 32.500 -0.014 0.000 1.107 10 K HN 0.439 nan 8.250 nan 0.000 0.460 11 S N 4.839 120.574 115.700 0.060 0.000 2.544 11 S HA 0.069 4.539 4.470 -0.000 0.000 0.290 11 S C -1.208 173.479 174.600 0.145 0.000 1.276 11 S CA -0.970 57.275 58.200 0.076 0.000 1.075 11 S CB 0.540 63.787 63.200 0.078 0.000 0.849 11 S HN 0.428 nan 8.310 nan 0.000 0.494 12 P HA 0.012 nan 4.420 nan 0.000 0.234 12 P C 0.189 177.656 177.300 0.278 0.000 1.167 12 P CA 0.171 63.375 63.100 0.174 0.000 0.763 12 P CB -0.178 31.563 31.700 0.068 0.000 0.835 13 I N 1.059 121.735 120.570 0.178 0.000 2.769 13 I HA 0.080 4.250 4.170 -0.000 0.000 0.285 13 I C 1.771 177.926 176.117 0.064 0.000 1.173 13 I CA 1.332 62.695 61.300 0.105 0.000 1.389 13 I CB -1.319 36.718 38.000 0.061 0.000 1.404 13 I HN 0.251 nan 8.210 nan 0.000 0.544 14 G N 5.593 114.395 108.800 0.003 0.000 2.184 14 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.206 14 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.206 14 G C -0.114 174.618 174.900 -0.280 0.000 0.995 14 G CA -0.566 44.440 45.100 -0.157 0.000 0.651 14 G HN 0.479 nan 8.290 nan 0.000 0.511 15 Y N 0.938 121.257 120.300 0.032 0.000 2.457 15 Y HA 0.583 5.133 4.550 0.000 0.000 0.333 15 Y C -1.706 174.214 175.900 0.033 0.000 1.119 15 Y CA -2.274 55.853 58.100 0.044 0.000 1.143 15 Y CB 1.178 39.683 38.460 0.075 0.000 1.230 15 Y HN -0.058 nan 8.280 nan 0.000 0.469 16 P HA -0.095 nan 4.420 nan 0.000 0.270 16 P C 0.758 178.114 177.300 0.094 0.000 1.216 16 P CA -0.121 63.043 63.100 0.108 0.000 0.788 16 P CB 0.849 32.611 31.700 0.103 0.000 0.883 17 K N 2.193 122.629 120.400 0.059 0.000 2.002 17 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 17 K C 1.442 178.067 176.600 0.042 0.000 1.048 17 K CA 2.302 58.616 56.287 0.045 0.000 0.930 17 K CB -0.975 31.544 32.500 0.031 0.000 0.714 17 K HN 0.619 nan 8.250 nan 0.000 0.438 18 D N 0.459 120.883 120.400 0.040 0.000 2.149 18 D HA -0.255 4.385 4.640 -0.000 0.000 0.194 18 D C 1.690 178.007 176.300 0.029 0.000 1.001 18 D CA 1.516 55.535 54.000 0.031 0.000 0.849 18 D CB -0.572 40.247 40.800 0.032 0.000 0.939 18 D HN 0.405 nan 8.370 nan 0.000 0.449 19 Q N 0.636 120.463 119.800 0.045 0.000 2.084 19 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 19 Q C 2.389 178.393 176.000 0.007 0.000 0.978 19 Q CA 1.260 57.078 55.803 0.025 0.000 0.844 19 Q CB -0.118 28.652 28.738 0.055 0.000 0.898 19 Q HN 0.419 nan 8.270 nan 0.000 0.426 20 K N 0.745 121.164 120.400 0.031 0.000 2.026 20 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 20 K C 2.158 178.762 176.600 0.007 0.000 1.048 20 K CA 1.260 57.560 56.287 0.022 0.000 0.929 20 K CB -0.255 32.267 32.500 0.037 0.000 0.713 20 K HN 0.137 nan 8.250 nan 0.000 0.439 21 A N 1.551 124.377 122.820 0.010 0.000 2.019 21 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 21 A C 2.341 179.923 177.584 -0.004 0.000 1.164 21 A CA 1.703 53.743 52.037 0.004 0.000 0.644 21 A CB -0.606 18.399 19.000 0.008 0.000 0.805 21 A HN 0.348 nan 8.150 nan 0.000 0.449 22 A N -0.195 122.620 122.820 -0.009 0.000 1.858 22 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 22 A C 1.922 179.490 177.584 -0.027 0.000 1.190 22 A CA 1.655 53.681 52.037 -0.019 0.000 0.617 22 A CB -0.604 18.379 19.000 -0.029 0.000 0.827 22 A HN 0.430 nan 8.150 nan 0.000 0.443 23 L N -0.203 121.000 121.223 -0.033 0.000 2.362 23 L HA -0.077 4.263 4.340 -0.000 0.000 0.219 23 L C 2.317 179.174 176.870 -0.022 0.000 1.134 23 L CA 1.875 56.694 54.840 -0.035 0.000 0.807 23 L CB -0.384 41.650 42.059 -0.043 0.000 0.927 23 L HN 0.494 nan 8.230 nan 0.000 0.447 24 K N 0.084 120.475 120.400 -0.014 0.000 2.076 24 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 24 K C 2.169 178.763 176.600 -0.010 0.000 1.051 24 K CA 1.010 57.291 56.287 -0.009 0.000 0.949 24 K CB -0.040 32.457 32.500 -0.004 0.000 0.726 24 K HN 0.225 nan 8.250 nan 0.000 0.443 25 A N 1.155 123.969 122.820 -0.011 0.000 1.969 25 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 25 A C 1.913 179.490 177.584 -0.013 0.000 1.169 25 A CA 1.056 53.087 52.037 -0.010 0.000 0.635 25 A CB -0.410 18.584 19.000 -0.010 0.000 0.810 25 A HN 0.329 nan 8.150 nan 0.000 0.445 26 L N -1.313 119.900 121.223 -0.018 0.000 2.509 26 L HA 0.217 4.557 4.340 -0.000 0.000 0.222 26 L C 1.439 178.298 176.870 -0.018 0.000 1.123 26 L CA 0.421 55.249 54.840 -0.020 0.000 0.856 26 L CB -0.417 41.624 42.059 -0.028 0.000 0.985 26 L HN 0.524 nan 8.230 nan 0.000 0.456 27 G N 1.486 110.277 108.800 -0.015 0.000 2.289 27 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.280 27 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.280 27 G C -0.527 174.364 174.900 -0.015 0.000 1.089 27 G CA -0.340 44.752 45.100 -0.013 0.000 0.939 27 G HN 0.097 nan 8.290 nan 0.000 0.499 28 L N 0.545 121.757 121.223 -0.018 0.000 2.276 28 L HA 0.578 4.918 4.340 -0.000 0.000 0.286 28 L C 1.466 178.327 176.870 -0.014 0.000 1.024 28 L CA -0.659 54.170 54.840 -0.019 0.000 0.826 28 L CB 1.103 43.144 42.059 -0.029 0.000 1.211 28 L HN 0.232 nan 8.230 nan 0.000 0.422 29 R N 2.642 123.136 120.500 -0.011 0.000 1.802 29 R HA 0.324 4.664 4.340 -0.000 0.000 0.149 29 R C 0.634 176.931 176.300 -0.005 0.000 1.595 29 R CA -0.062 56.034 56.100 -0.006 0.000 1.574 29 R CB -0.137 30.160 30.300 -0.005 0.000 0.923 29 R HN 0.577 nan 8.270 nan 0.000 0.524 30 R N 0.928 121.426 120.500 -0.004 0.000 2.668 30 R HA 0.266 4.606 4.340 -0.000 0.000 0.268 30 R C 0.450 176.748 176.300 -0.004 0.000 1.232 30 R CA -0.678 55.420 56.100 -0.002 0.000 1.166 30 R CB -0.100 30.200 30.300 -0.000 0.000 1.179 30 R HN 0.107 nan 8.270 nan 0.000 0.606 31 L N 0.613 121.836 121.223 -0.001 0.000 2.464 31 L HA -0.027 4.313 4.340 -0.000 0.000 0.264 31 L C 0.016 176.883 176.870 -0.005 0.000 1.199 31 L CA 0.629 55.468 54.840 -0.003 0.000 0.818 31 L CB 0.264 42.325 42.059 0.003 0.000 1.102 31 L HN 0.681 nan 8.230 nan 0.000 0.473 32 Q N 1.077 120.873 119.800 -0.007 0.000 2.461 32 Q HA -0.279 4.061 4.340 -0.000 0.000 0.273 32 Q C -0.396 175.599 176.000 -0.009 0.000 1.163 32 Q CA 1.106 56.904 55.803 -0.007 0.000 0.929 32 Q CB -1.841 26.895 28.738 -0.004 0.000 1.334 32 Q HN 0.816 nan 8.270 nan 0.000 0.499 33 Q N 0.500 120.293 119.800 -0.011 0.000 2.235 33 Q HA 0.230 4.570 4.340 -0.000 0.000 0.250 33 Q C -0.227 175.765 176.000 -0.014 0.000 0.909 33 Q CA -0.335 55.462 55.803 -0.011 0.000 0.910 33 Q CB 0.924 29.654 28.738 -0.012 0.000 1.223 33 Q HN 0.030 nan 8.270 nan 0.000 0.432 34 E N 2.454 122.647 120.200 -0.011 0.000 2.283 34 E HA 0.422 4.772 4.350 -0.000 0.000 0.271 34 E C -0.786 175.806 176.600 -0.013 0.000 1.031 34 E CA -0.519 55.874 56.400 -0.012 0.000 0.868 34 E CB 1.557 31.251 29.700 -0.010 0.000 1.094 34 E HN 0.453 nan 8.360 nan 0.000 0.401 35 R N 0.671 121.162 120.500 -0.014 0.000 3.119 35 R HA 0.165 4.505 4.340 -0.000 0.000 0.294 35 R C -2.190 174.101 176.300 -0.014 0.000 1.267 35 R CA -0.117 55.975 56.100 -0.014 0.000 1.078 35 R CB 0.033 30.323 30.300 -0.017 0.000 1.320 35 R HN 0.263 nan 8.270 nan 0.000 0.380 36 V N 6.164 126.071 119.914 -0.011 0.000 2.368 36 V HA 0.448 4.568 4.120 -0.000 0.000 0.266 36 V C 0.287 176.375 176.094 -0.010 0.000 1.045 36 V CA -0.249 62.045 62.300 -0.011 0.000 0.899 36 V CB 0.870 32.688 31.823 -0.009 0.000 1.006 36 V HN 0.617 nan 8.190 nan 0.000 0.470 37 L N 3.096 124.312 121.223 -0.012 0.000 2.279 37 L HA 0.618 4.958 4.340 -0.000 0.000 0.262 37 L C 0.268 177.132 176.870 -0.010 0.000 1.019 37 L CA -1.031 53.803 54.840 -0.011 0.000 0.823 37 L CB 2.447 44.499 42.059 -0.013 0.000 1.358 37 L HN 0.485 nan 8.230 nan 0.000 0.432 38 E N -0.050 120.145 120.200 -0.009 0.000 2.435 38 E HA -0.036 4.314 4.350 -0.000 0.000 0.254 38 E C -0.388 176.207 176.600 -0.008 0.000 1.289 38 E CA 0.202 56.597 56.400 -0.008 0.000 0.983 38 E CB 0.324 30.020 29.700 -0.006 0.000 1.010 38 E HN 0.362 nan 8.360 nan 0.000 0.509 39 D N -0.117 120.278 120.400 -0.007 0.000 2.525 39 D HA 0.030 4.670 4.640 -0.000 0.000 0.229 39 D C -0.598 175.698 176.300 -0.007 0.000 1.202 39 D CA -0.096 53.899 54.000 -0.007 0.000 0.828 39 D CB -0.381 40.415 40.800 -0.007 0.000 1.008 39 D HN 0.419 nan 8.370 nan 0.000 0.493 40 T N -2.212 112.338 114.554 -0.006 0.000 2.906 40 T HA 0.064 4.414 4.350 -0.000 0.000 0.320 40 T C -1.465 173.232 174.700 -0.005 0.000 1.088 40 T CA -0.934 61.163 62.100 -0.005 0.000 1.120 40 T CB 1.250 70.115 68.868 -0.005 0.000 1.000 40 T HN -0.169 nan 8.240 nan 0.000 0.550 41 P HA -0.091 nan 4.420 nan 0.000 0.215 41 P C 1.689 178.987 177.300 -0.004 0.000 1.157 41 P CA 1.817 64.915 63.100 -0.004 0.000 0.874 41 P CB -0.322 31.377 31.700 -0.003 0.000 0.790 42 A N -0.324 122.493 122.820 -0.004 0.000 1.855 42 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 42 A C 2.110 179.690 177.584 -0.007 0.000 1.191 42 A CA 1.504 53.538 52.037 -0.005 0.000 0.613 42 A CB -1.611 17.387 19.000 -0.004 0.000 0.829 42 A HN 0.017 nan 8.150 nan 0.000 0.442 43 I N 0.149 120.714 120.570 -0.008 0.000 2.315 43 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 43 I C 2.498 178.607 176.117 -0.013 0.000 1.125 43 I CA 1.422 62.715 61.300 -0.011 0.000 1.392 43 I CB -1.361 36.632 38.000 -0.011 0.000 1.065 43 I HN 0.372 nan 8.210 nan 0.000 0.424 44 R N 0.458 120.952 120.500 -0.011 0.000 2.070 44 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 44 R C 2.474 178.767 176.300 -0.012 0.000 1.138 44 R CA 1.541 57.634 56.100 -0.011 0.000 0.936 44 R CB -0.948 29.347 30.300 -0.008 0.000 0.839 44 R HN 0.432 nan 8.270 nan 0.000 0.429 45 G N 0.546 109.341 108.800 -0.008 0.000 2.469 45 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.220 45 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.220 45 G C 1.145 176.039 174.900 -0.010 0.000 1.136 45 G CA 1.190 46.286 45.100 -0.006 0.000 0.759 45 G HN 0.388 nan 8.290 nan 0.000 0.562 46 N N -0.576 118.115 118.700 -0.014 0.000 2.171 46 N HA -0.062 4.678 4.740 -0.000 0.000 0.184 46 N C 2.218 177.707 175.510 -0.036 0.000 1.021 46 N CA 0.821 53.859 53.050 -0.021 0.000 0.854 46 N CB 0.030 38.505 38.487 -0.020 0.000 0.994 46 N HN 0.160 nan 8.380 nan 0.000 0.426 47 V N 1.160 121.052 119.914 -0.037 0.000 2.759 47 V HA -0.172 3.948 4.120 -0.000 0.000 0.256 47 V C 2.082 178.145 176.094 -0.053 0.000 1.080 47 V CA 1.425 63.695 62.300 -0.050 0.000 1.101 47 V CB -0.505 31.294 31.823 -0.040 0.000 0.698 47 V HN 0.384 nan 8.190 nan 0.000 0.477 48 E N 0.392 120.573 120.200 -0.032 0.000 2.046 48 E HA -0.202 4.148 4.350 -0.000 0.000 0.190 48 E C 2.000 178.593 176.600 -0.012 0.000 0.982 48 E CA 0.836 57.225 56.400 -0.018 0.000 0.800 48 E CB 0.043 29.740 29.700 -0.005 0.000 0.756 48 E HN 0.342 nan 8.360 nan 0.000 0.449 49 K N 0.452 120.844 120.400 -0.012 0.000 2.515 49 K HA -0.049 4.271 4.320 -0.000 0.000 0.196 49 K C 1.553 178.133 176.600 -0.034 0.000 1.038 49 K CA 0.885 57.180 56.287 0.013 0.000 0.967 49 K CB 0.492 33.001 32.500 0.015 0.000 0.780 49 K HN 0.303 nan 8.250 nan 0.000 0.483 50 V N -4.154 115.666 119.914 -0.157 0.000 3.159 50 V HA 0.408 4.528 4.120 -0.000 0.000 0.333 50 V C 1.553 177.373 176.094 -0.456 0.000 1.424 50 V CA 0.331 62.383 62.300 -0.414 0.000 1.125 50 V CB 0.228 31.878 31.823 -0.288 0.000 1.075 50 V HN -0.025 nan 8.190 nan 0.000 0.482 51 A N 1.764 124.446 122.820 -0.230 0.000 1.986 51 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 51 A C 1.907 179.416 177.584 -0.126 0.000 1.171 51 A CA 2.415 54.378 52.037 -0.124 0.000 0.640 51 A CB -0.961 18.026 19.000 -0.022 0.000 0.811 51 A HN 1.071 nan 8.150 nan 0.000 0.451 52 H N -1.832 117.191 119.070 -0.079 0.000 2.559 52 H HA 0.295 4.851 4.556 -0.000 0.000 0.273 52 H C 1.279 176.538 175.328 -0.115 0.000 1.000 52 H CA 1.017 57.016 56.048 -0.082 0.000 1.195 52 H CB -0.300 29.415 29.762 -0.078 0.000 1.368 52 H HN 0.418 nan 8.280 nan 0.000 0.592 53 L N 0.549 121.521 121.223 -0.418 0.000 2.575 53 L HA 0.244 4.584 4.340 -0.000 0.000 0.228 53 L C 0.080 176.850 176.870 -0.167 0.000 1.075 53 L CA -0.226 54.434 54.840 -0.300 0.000 0.867 53 L CB 0.765 42.568 42.059 -0.427 0.000 1.097 53 L HN 0.305 nan 8.230 nan 0.000 0.485 54 V N -3.556 116.266 119.914 -0.153 0.000 3.007 54 V HA 0.608 4.728 4.120 -0.000 0.000 0.311 54 V C -0.791 175.264 176.094 -0.065 0.000 1.120 54 V CA -0.986 61.258 62.300 -0.095 0.000 0.980 54 V CB 2.431 34.197 31.823 -0.096 0.000 1.033 54 V HN -0.048 nan 8.190 nan 0.000 0.429 55 R N 1.951 122.425 120.500 -0.043 0.000 2.215 55 R HA 0.639 4.979 4.340 -0.000 0.000 0.336 55 R C -0.663 175.621 176.300 -0.027 0.000 0.996 55 R CA -0.543 55.540 56.100 -0.029 0.000 0.847 55 R CB 1.272 31.561 30.300 -0.019 0.000 1.127 55 R HN 0.757 nan 8.270 nan 0.000 0.465 56 V N 3.216 123.115 119.914 -0.026 0.000 2.881 56 V HA 0.228 4.348 4.120 -0.000 0.000 0.303 56 V C 0.603 176.687 176.094 -0.016 0.000 1.070 56 V CA -0.211 62.076 62.300 -0.023 0.000 1.074 56 V CB 1.216 33.026 31.823 -0.022 0.000 1.012 56 V HN 0.530 nan 8.190 nan 0.000 0.482 57 E N 1.651 121.842 120.200 -0.014 0.000 2.314 57 E HA 0.418 4.768 4.350 -0.000 0.000 0.272 57 E C -1.467 175.127 176.600 -0.010 0.000 0.884 57 E CA -0.641 55.752 56.400 -0.011 0.000 0.753 57 E CB 2.428 32.121 29.700 -0.010 0.000 1.213 57 E HN 0.345 nan 8.360 nan 0.000 0.432 58 V N 2.829 122.738 119.914 -0.008 0.000 2.320 58 V HA 0.261 4.381 4.120 -0.000 0.000 0.265 58 V C 0.370 176.460 176.094 -0.006 0.000 1.048 58 V CA -0.459 61.837 62.300 -0.007 0.000 0.865 58 V CB 0.755 32.575 31.823 -0.006 0.000 1.043 58 V HN 0.373 nan 8.190 nan 0.000 0.474 59 V N 0.000 119.910 119.914 -0.006 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 -0.006 0.000 0.000 59 V CB 0.000 31.819 31.823 -0.006 0.000 0.000 59 V HN 0.000 nan 8.190 nan 0.000 0.000