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 2xtg_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 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 P HA 0.141 nan 4.420 nan 0.000 0.264 2 P C -0.695 176.602 177.300 -0.005 0.000 1.537 2 P CA 0.228 63.326 63.100 -0.004 0.000 1.189 2 P CB -0.258 31.440 31.700 -0.003 0.000 1.687 3 R N 1.895 122.392 120.500 -0.005 0.000 2.709 3 R HA 0.056 4.396 4.340 -0.000 0.000 0.272 3 R C 0.364 176.660 176.300 -0.007 0.000 0.977 3 R CA 0.260 56.356 56.100 -0.006 0.000 1.105 3 R CB -0.056 30.240 30.300 -0.006 0.000 0.956 3 R HN 0.471 nan 8.270 nan 0.000 0.437 4 L N 1.377 122.595 121.223 -0.009 0.000 2.381 4 L HA 0.322 4.661 4.340 -0.000 0.000 0.274 4 L C -0.122 176.740 176.870 -0.013 0.000 0.988 4 L CA -0.641 54.193 54.840 -0.011 0.000 0.824 4 L CB 1.923 43.975 42.059 -0.011 0.000 1.263 4 L HN 0.525 nan 8.230 nan 0.000 0.410 5 K N 4.100 124.492 120.400 -0.013 0.000 2.206 5 K HA 0.374 4.694 4.320 -0.000 0.000 0.268 5 K C -0.641 175.948 176.600 -0.018 0.000 1.111 5 K CA -0.485 55.793 56.287 -0.014 0.000 0.955 5 K CB 0.637 33.130 32.500 -0.012 0.000 1.406 5 K HN 0.473 nan 8.250 nan 0.000 0.427 6 V N 1.196 121.097 119.914 -0.022 0.000 2.439 6 V HA 0.470 4.590 4.120 -0.000 0.000 0.282 6 V C -0.559 175.516 176.094 -0.031 0.000 1.039 6 V CA -0.755 61.527 62.300 -0.029 0.000 0.913 6 V CB 1.203 33.005 31.823 -0.035 0.000 0.983 6 V HN 0.653 nan 8.190 nan 0.000 0.460 7 K N 4.505 124.884 120.400 -0.034 0.000 2.292 7 K HA 0.535 4.855 4.320 -0.000 0.000 0.257 7 K C -0.915 175.657 176.600 -0.047 0.000 0.940 7 K CA -0.898 55.368 56.287 -0.035 0.000 0.811 7 K CB 2.022 34.506 32.500 -0.027 0.000 1.120 7 K HN 0.938 nan 8.250 nan 0.000 0.428 8 L N 6.756 127.948 121.223 -0.051 0.000 2.407 8 L HA 0.052 4.392 4.340 -0.000 0.000 0.282 8 L C 0.841 177.677 176.870 -0.057 0.000 1.110 8 L CA -0.251 54.548 54.840 -0.068 0.000 0.863 8 L CB 0.628 42.648 42.059 -0.065 0.000 1.207 8 L HN 0.702 nan 8.230 nan 0.000 0.454 9 V N 1.540 121.416 119.914 -0.064 0.000 2.627 9 V HA 0.155 4.275 4.120 -0.000 0.000 0.239 9 V C 1.006 177.075 176.094 -0.042 0.000 1.077 9 V CA 0.066 62.340 62.300 -0.045 0.000 1.103 9 V CB -0.438 31.363 31.823 -0.036 0.000 0.802 9 V HN 0.638 nan 8.190 nan 0.000 0.482 10 K N 1.939 122.302 120.400 -0.062 0.000 2.205 10 K HA 0.371 4.691 4.320 -0.000 0.000 0.279 10 K C 0.279 176.833 176.600 -0.075 0.000 1.027 10 K CA 0.047 56.306 56.287 -0.048 0.000 0.932 10 K CB 1.217 33.697 32.500 -0.034 0.000 1.032 10 K HN 0.454 nan 8.250 nan 0.000 0.466 11 S N 4.230 119.920 115.700 -0.016 0.000 2.560 11 S HA 0.090 4.560 4.470 -0.000 0.000 0.284 11 S C -1.348 173.239 174.600 -0.021 0.000 1.327 11 S CA -1.182 57.013 58.200 -0.009 0.000 1.055 11 S CB 0.668 63.888 63.200 0.033 0.000 0.868 11 S HN 0.615 nan 8.310 nan 0.000 0.506 12 P HA 0.108 nan 4.420 nan 0.000 0.230 12 P C 0.428 177.832 177.300 0.174 0.000 1.168 12 P CA 0.209 63.281 63.100 -0.047 0.000 0.793 12 P CB -0.133 31.523 31.700 -0.072 0.000 0.851 13 I N 0.814 121.464 120.570 0.134 0.000 3.085 13 I HA -0.111 4.059 4.170 -0.000 0.000 0.302 13 I C 1.743 177.969 176.117 0.181 0.000 1.234 13 I CA 1.724 63.099 61.300 0.126 0.000 1.396 13 I CB -0.658 37.391 38.000 0.081 0.000 1.385 13 I HN 0.260 nan 8.210 nan 0.000 0.533 14 G N 5.033 113.918 108.800 0.142 0.000 2.953 14 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.201 14 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.201 14 G C 0.064 175.010 174.900 0.077 0.000 1.501 14 G CA -0.621 44.526 45.100 0.078 0.000 1.094 14 G HN 0.449 nan 8.290 nan 0.000 0.555 15 Y N 3.141 123.464 120.300 0.038 0.000 2.709 15 Y HA 0.378 4.928 4.550 -0.000 0.000 0.348 15 Y C -1.525 174.397 175.900 0.038 0.000 1.267 15 Y CA -0.426 57.705 58.100 0.052 0.000 1.486 15 Y CB -0.426 38.092 38.460 0.095 0.000 1.356 15 Y HN 0.175 nan 8.280 nan 0.000 0.639 16 P HA 0.025 nan 4.420 nan 0.000 0.269 16 P C 0.211 177.573 177.300 0.103 0.000 1.209 16 P CA -0.306 62.862 63.100 0.114 0.000 0.776 16 P CB 0.779 32.533 31.700 0.089 0.000 0.876 17 K N 2.237 122.677 120.400 0.066 0.000 2.113 17 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 17 K C 1.334 177.961 176.600 0.045 0.000 1.047 17 K CA 1.657 57.974 56.287 0.050 0.000 0.928 17 K CB -0.979 31.541 32.500 0.034 0.000 0.716 17 K HN 0.617 nan 8.250 nan 0.000 0.446 18 D N 0.832 121.261 120.400 0.048 0.000 2.133 18 D HA -0.236 4.404 4.640 -0.000 0.000 0.195 18 D C 1.706 178.031 176.300 0.042 0.000 0.997 18 D CA 1.262 55.286 54.000 0.041 0.000 0.840 18 D CB -0.370 40.457 40.800 0.045 0.000 0.947 18 D HN 0.355 nan 8.370 nan 0.000 0.452 19 Q N 0.704 120.541 119.800 0.062 0.000 2.046 19 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 19 Q C 2.288 178.294 176.000 0.010 0.000 0.975 19 Q CA 1.096 56.926 55.803 0.046 0.000 0.836 19 Q CB -0.091 28.703 28.738 0.093 0.000 0.896 19 Q HN 0.335 nan 8.270 nan 0.000 0.428 20 K N 0.596 121.010 120.400 0.022 0.000 2.209 20 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 20 K C 1.932 178.530 176.600 -0.003 0.000 1.048 20 K CA 1.005 57.293 56.287 0.002 0.000 0.940 20 K CB -0.102 32.409 32.500 0.019 0.000 0.729 20 K HN 0.126 nan 8.250 nan 0.000 0.451 21 A N 1.177 124.001 122.820 0.007 0.000 2.168 21 A HA 0.037 4.357 4.320 -0.000 0.000 0.215 21 A C 2.182 179.764 177.584 -0.002 0.000 1.152 21 A CA 1.372 53.412 52.037 0.004 0.000 0.716 21 A CB -0.343 18.663 19.000 0.010 0.000 0.794 21 A HN 0.314 nan 8.150 nan 0.000 0.465 22 A N -0.139 122.677 122.820 -0.008 0.000 1.878 22 A HA 0.160 4.479 4.320 -0.000 0.000 0.213 22 A C 2.027 179.595 177.584 -0.027 0.000 1.192 22 A CA 0.956 52.984 52.037 -0.015 0.000 0.619 22 A CB -0.506 18.483 19.000 -0.018 0.000 0.837 22 A HN 0.406 nan 8.150 nan 0.000 0.446 23 L N -0.148 121.052 121.223 -0.039 0.000 2.013 23 L HA -0.249 4.090 4.340 -0.000 0.000 0.212 23 L C 2.617 179.469 176.870 -0.031 0.000 1.073 23 L CA 2.103 56.916 54.840 -0.046 0.000 0.753 23 L CB -0.449 41.577 42.059 -0.056 0.000 0.890 23 L HN 0.482 nan 8.230 nan 0.000 0.432 24 K N 0.385 120.772 120.400 -0.022 0.000 2.211 24 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 24 K C 1.964 178.556 176.600 -0.013 0.000 1.047 24 K CA 1.201 57.479 56.287 -0.015 0.000 0.935 24 K CB -0.028 32.467 32.500 -0.009 0.000 0.728 24 K HN 0.304 nan 8.250 nan 0.000 0.452 25 A N 0.447 123.258 122.820 -0.014 0.000 2.067 25 A HA 0.019 4.338 4.320 -0.000 0.000 0.217 25 A C 1.837 179.412 177.584 -0.014 0.000 1.156 25 A CA 0.757 52.787 52.037 -0.011 0.000 0.683 25 A CB -0.150 18.844 19.000 -0.009 0.000 0.808 25 A HN 0.299 nan 8.150 nan 0.000 0.455 26 L N -2.045 119.166 121.223 -0.020 0.000 2.253 26 L HA 0.275 4.615 4.340 -0.000 0.000 0.205 26 L C 1.628 178.486 176.870 -0.020 0.000 1.078 26 L CA 0.821 55.648 54.840 -0.022 0.000 0.805 26 L CB -0.007 42.034 42.059 -0.030 0.000 0.963 26 L HN 0.515 nan 8.230 nan 0.000 0.459 27 G N 0.773 109.561 108.800 -0.020 0.000 2.167 27 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.194 27 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.194 27 G C 0.050 174.937 174.900 -0.021 0.000 1.027 27 G CA -0.397 44.692 45.100 -0.018 0.000 0.717 27 G HN 0.163 nan 8.290 nan 0.000 0.501 28 L N 0.383 121.590 121.223 -0.027 0.000 2.475 28 L HA 0.452 4.792 4.340 -0.000 0.000 0.253 28 L C 1.787 178.639 176.870 -0.030 0.000 1.137 28 L CA -0.862 53.960 54.840 -0.030 0.000 1.058 28 L CB 0.066 42.101 42.059 -0.041 0.000 1.382 28 L HN 0.134 nan 8.230 nan 0.000 0.416 29 R N 1.084 121.571 120.500 -0.022 0.000 2.124 29 R HA 0.085 4.425 4.340 -0.000 0.000 0.215 29 R C 0.555 176.843 176.300 -0.020 0.000 1.145 29 R CA 0.582 56.670 56.100 -0.019 0.000 0.898 29 R CB -0.020 30.272 30.300 -0.013 0.000 0.790 29 R HN 0.485 nan 8.270 nan 0.000 0.458 30 R N 1.965 122.455 120.500 -0.016 0.000 2.638 30 R HA -0.010 4.330 4.340 -0.000 0.000 0.268 30 R C 0.076 176.364 176.300 -0.020 0.000 1.006 30 R CA -0.118 55.974 56.100 -0.015 0.000 1.088 30 R CB 0.163 30.456 30.300 -0.011 0.000 0.950 30 R HN 0.237 nan 8.270 nan 0.000 0.419 31 L N 3.881 125.093 121.223 -0.019 0.000 2.367 31 L HA -0.010 4.330 4.340 -0.000 0.000 0.275 31 L C 0.127 176.985 176.870 -0.020 0.000 1.129 31 L CA 0.840 55.666 54.840 -0.024 0.000 0.839 31 L CB 0.698 42.745 42.059 -0.020 0.000 1.133 31 L HN 0.822 nan 8.230 nan 0.000 0.453 32 Q N 1.603 121.388 119.800 -0.025 0.000 2.411 32 Q HA -0.182 4.158 4.340 -0.000 0.000 0.176 32 Q C 0.131 176.118 176.000 -0.020 0.000 0.587 32 Q CA 0.816 56.607 55.803 -0.021 0.000 1.335 32 Q CB -0.881 27.848 28.738 -0.014 0.000 1.086 32 Q HN 0.899 nan 8.270 nan 0.000 1.017 33 Q N 1.463 121.249 119.800 -0.022 0.000 2.313 33 Q HA 0.184 4.524 4.340 -0.000 0.000 0.266 33 Q C -0.440 175.547 176.000 -0.022 0.000 0.989 33 Q CA 0.516 56.307 55.803 -0.020 0.000 0.890 33 Q CB 0.585 29.310 28.738 -0.021 0.000 1.200 33 Q HN 0.108 nan 8.270 nan 0.000 0.396 34 E N 3.244 123.433 120.200 -0.018 0.000 2.283 34 E HA 0.484 4.834 4.350 -0.000 0.000 0.271 34 E C -0.675 175.914 176.600 -0.018 0.000 1.031 34 E CA -0.617 55.772 56.400 -0.018 0.000 0.868 34 E CB 1.523 31.214 29.700 -0.015 0.000 1.094 34 E HN 0.385 nan 8.360 nan 0.000 0.401 35 R N 1.307 121.795 120.500 -0.019 0.000 2.647 35 R HA 0.189 4.529 4.340 -0.000 0.000 0.260 35 R C -1.701 174.589 176.300 -0.016 0.000 1.154 35 R CA -0.441 55.649 56.100 -0.017 0.000 1.029 35 R CB 1.322 31.611 30.300 -0.019 0.000 1.262 35 R HN 0.449 nan 8.270 nan 0.000 0.437 36 V N 3.199 123.105 119.914 -0.013 0.000 2.427 36 V HA 0.649 4.769 4.120 -0.000 0.000 0.286 36 V C -0.103 175.985 176.094 -0.011 0.000 1.034 36 V CA -0.531 61.762 62.300 -0.012 0.000 0.893 36 V CB 1.322 33.139 31.823 -0.010 0.000 0.982 36 V HN 0.689 nan 8.190 nan 0.000 0.452 37 L N 1.600 122.816 121.223 -0.011 0.000 2.816 37 L HA 0.711 5.051 4.340 -0.000 0.000 0.245 37 L C 0.387 177.252 176.870 -0.009 0.000 1.687 37 L CA -0.852 53.982 54.840 -0.010 0.000 1.762 37 L CB 1.169 43.221 42.059 -0.012 0.000 2.007 37 L HN 0.572 nan 8.230 nan 0.000 0.558 38 E N 0.062 120.257 120.200 -0.008 0.000 4.034 38 E HA 0.182 4.531 4.350 -0.000 0.000 0.297 38 E C -1.182 175.414 176.600 -0.007 0.000 1.372 38 E CA 0.051 56.447 56.400 -0.007 0.000 1.555 38 E CB 0.480 30.176 29.700 -0.006 0.000 1.488 38 E HN 0.459 nan 8.360 nan 0.000 0.782 39 D N -0.168 120.229 120.400 -0.006 0.000 3.407 39 D HA 0.123 4.763 4.640 -0.000 0.000 0.291 39 D C -1.216 175.082 176.300 -0.004 0.000 1.309 39 D CA -0.057 53.940 54.000 -0.005 0.000 0.747 39 D CB -0.304 40.493 40.800 -0.005 0.000 1.343 39 D HN 0.347 nan 8.370 nan 0.000 0.631 40 T N -2.578 111.974 114.554 -0.004 0.000 2.910 40 T HA 0.554 4.904 4.350 -0.000 0.000 0.279 40 T C -1.715 172.983 174.700 -0.002 0.000 0.989 40 T CA -1.632 60.467 62.100 -0.003 0.000 0.968 40 T CB 1.696 70.562 68.868 -0.003 0.000 1.135 40 T HN -0.236 nan 8.240 nan 0.000 0.562 41 P HA 0.080 nan 4.420 nan 0.000 0.218 41 P C 1.357 178.657 177.300 0.000 0.000 1.149 41 P CA 1.221 64.322 63.100 0.000 0.000 0.817 41 P CB -0.231 31.470 31.700 0.001 0.000 0.785 42 A N -0.003 122.816 122.820 -0.001 0.000 1.843 42 A HA -0.113 4.207 4.320 -0.000 0.000 0.213 42 A C 2.026 179.609 177.584 -0.003 0.000 1.202 42 A CA 1.229 53.265 52.037 -0.001 0.000 0.607 42 A CB -1.473 17.526 19.000 -0.001 0.000 0.847 42 A HN -0.014 nan 8.150 nan 0.000 0.445 43 I N -0.008 120.560 120.570 -0.004 0.000 2.315 43 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 43 I C 2.462 178.575 176.117 -0.007 0.000 1.125 43 I CA 1.504 62.800 61.300 -0.007 0.000 1.392 43 I CB -1.382 36.613 38.000 -0.007 0.000 1.065 43 I HN 0.359 nan 8.210 nan 0.000 0.424 44 R N 0.707 121.204 120.500 -0.005 0.000 2.062 44 R HA -0.013 4.327 4.340 -0.000 0.000 0.226 44 R C 2.489 178.788 176.300 -0.002 0.000 1.125 44 R CA 1.047 57.145 56.100 -0.004 0.000 0.966 44 R CB -0.766 29.533 30.300 -0.001 0.000 0.861 44 R HN 0.423 nan 8.270 nan 0.000 0.433 45 G N 2.080 110.880 108.800 0.001 0.000 2.853 45 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.234 45 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.234 45 G C 1.024 175.927 174.900 0.004 0.000 1.198 45 G CA 2.020 47.123 45.100 0.004 0.000 0.767 45 G HN 0.321 nan 8.290 nan 0.000 0.657 46 N N 0.396 119.095 118.700 -0.002 0.000 2.043 46 N HA -0.103 4.637 4.740 -0.000 0.000 0.193 46 N C 2.246 177.745 175.510 -0.018 0.000 1.037 46 N CA 1.611 54.656 53.050 -0.008 0.000 0.851 46 N CB -0.826 37.652 38.487 -0.015 0.000 1.027 46 N HN 0.254 nan 8.380 nan 0.000 0.422 47 V N 1.781 121.683 119.914 -0.021 0.000 2.370 47 V HA -0.255 3.865 4.120 -0.000 0.000 0.252 47 V C 2.070 178.152 176.094 -0.020 0.000 1.068 47 V CA 1.756 64.039 62.300 -0.029 0.000 1.061 47 V CB -0.586 31.225 31.823 -0.021 0.000 0.656 47 V HN 0.380 nan 8.190 nan 0.000 0.455 48 E N 0.473 120.673 120.200 0.000 0.000 2.047 48 E HA -0.234 4.115 4.350 -0.000 0.000 0.191 48 E C 2.170 178.796 176.600 0.044 0.000 0.987 48 E CA 1.165 57.577 56.400 0.021 0.000 0.799 48 E CB -0.333 29.382 29.700 0.025 0.000 0.752 48 E HN 0.600 nan 8.360 nan 0.000 0.449 49 K N 1.181 121.604 120.400 0.038 0.000 2.113 49 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 49 K C 1.937 178.571 176.600 0.057 0.000 1.047 49 K CA 1.573 57.904 56.287 0.073 0.000 0.928 49 K CB 0.089 32.617 32.500 0.045 0.000 0.716 49 K HN 0.141 nan 8.250 nan 0.000 0.446 50 V N -3.136 116.720 119.914 -0.097 0.000 3.444 50 V HA 0.320 4.440 4.120 -0.000 0.000 0.308 50 V C 1.626 177.463 176.094 -0.428 0.000 1.371 50 V CA 0.523 62.608 62.300 -0.358 0.000 1.141 50 V CB -0.068 31.597 31.823 -0.263 0.000 1.037 50 V HN 0.200 nan 8.190 nan 0.000 0.433 51 A N 2.256 124.987 122.820 -0.148 0.000 1.915 51 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 51 A C 1.956 179.500 177.584 -0.067 0.000 1.198 51 A CA 2.722 54.736 52.037 -0.039 0.000 0.647 51 A CB -1.224 17.823 19.000 0.078 0.000 0.825 51 A HN 1.011 nan 8.150 nan 0.000 0.456 52 H N -2.033 117.025 119.070 -0.019 0.000 2.563 52 H HA 0.387 4.943 4.556 -0.000 0.000 0.272 52 H C 1.102 176.395 175.328 -0.058 0.000 1.005 52 H CA 0.805 56.850 56.048 -0.005 0.000 1.171 52 H CB -0.200 29.598 29.762 0.060 0.000 1.351 52 H HN 0.411 nan 8.280 nan 0.000 0.602 53 L N 0.204 121.201 121.223 -0.376 0.000 3.086 53 L HA 0.316 4.656 4.340 -0.000 0.000 0.274 53 L C -0.565 176.182 176.870 -0.205 0.000 1.184 53 L CA -0.177 54.468 54.840 -0.325 0.000 1.002 53 L CB 1.182 42.931 42.059 -0.517 0.000 1.383 53 L HN 0.097 nan 8.230 nan 0.000 0.582 54 V N -0.388 119.427 119.914 -0.165 0.000 3.001 54 V HA 0.424 4.544 4.120 -0.000 0.000 0.314 54 V C -0.430 175.626 176.094 -0.063 0.000 1.099 54 V CA -0.749 61.488 62.300 -0.104 0.000 0.989 54 V CB 2.711 34.473 31.823 -0.102 0.000 1.040 54 V HN 0.092 nan 8.190 nan 0.000 0.434 55 R N 1.118 121.590 120.500 -0.047 0.000 2.275 55 R HA 0.651 4.991 4.340 -0.000 0.000 0.326 55 R C -0.788 175.496 176.300 -0.027 0.000 0.973 55 R CA -0.253 55.830 56.100 -0.029 0.000 0.854 55 R CB 1.482 31.768 30.300 -0.022 0.000 1.156 55 R HN 0.639 nan 8.270 nan 0.000 0.487 56 V N 1.955 121.855 119.914 -0.023 0.000 3.214 56 V HA 0.390 4.510 4.120 -0.000 0.000 0.306 56 V C 0.287 176.373 176.094 -0.013 0.000 1.078 56 V CA -0.329 61.959 62.300 -0.020 0.000 1.077 56 V CB 1.371 33.183 31.823 -0.017 0.000 1.121 56 V HN 0.767 nan 8.190 nan 0.000 0.468 57 E N -0.043 120.150 120.200 -0.012 0.000 2.472 57 E HA 0.366 4.716 4.350 -0.000 0.000 0.290 57 E C -2.287 174.308 176.600 -0.008 0.000 1.059 57 E CA -0.536 55.858 56.400 -0.009 0.000 0.861 57 E CB 2.176 31.870 29.700 -0.009 0.000 1.213 57 E HN 0.371 nan 8.360 nan 0.000 0.425 58 V N 2.982 122.892 119.914 -0.006 0.000 2.439 58 V HA 0.613 4.733 4.120 -0.000 0.000 0.282 58 V C 0.074 176.165 176.094 -0.005 0.000 1.039 58 V CA -0.338 61.958 62.300 -0.006 0.000 0.913 58 V CB 1.199 33.019 31.823 -0.004 0.000 0.983 58 V HN 0.523 nan 8.190 nan 0.000 0.460 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