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 3pyv_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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 P HA 0.173 nan 4.420 nan 0.000 0.273 2 P C -0.166 177.133 177.300 -0.002 0.000 1.252 2 P CA 0.037 63.136 63.100 -0.002 0.000 0.809 2 P CB 0.658 32.358 31.700 -0.002 0.000 1.017 3 R N -0.244 120.255 120.500 -0.002 0.000 2.594 3 R HA 0.367 4.707 4.340 -0.000 0.000 0.272 3 R C -0.044 176.255 176.300 -0.003 0.000 1.074 3 R CA -0.448 55.651 56.100 -0.002 0.000 1.105 3 R CB 0.010 30.308 30.300 -0.002 0.000 1.008 3 R HN 0.420 nan 8.270 nan 0.000 0.472 4 L N 2.245 123.467 121.223 -0.003 0.000 2.307 4 L HA 0.356 4.696 4.340 -0.000 0.000 0.284 4 L C 0.198 177.065 176.870 -0.004 0.000 1.023 4 L CA -0.417 54.420 54.840 -0.004 0.000 0.810 4 L CB 1.504 43.560 42.059 -0.004 0.000 1.231 4 L HN 0.431 nan 8.230 nan 0.000 0.423 5 K N 3.735 124.132 120.400 -0.005 0.000 2.423 5 K HA 0.389 4.709 4.320 -0.000 0.000 0.234 5 K C -1.182 175.414 176.600 -0.007 0.000 1.051 5 K CA -0.500 55.783 56.287 -0.005 0.000 1.021 5 K CB 0.884 33.381 32.500 -0.004 0.000 1.474 5 K HN 0.364 nan 8.250 nan 0.000 0.474 6 V N 3.630 123.539 119.914 -0.008 0.000 2.530 6 V HA 0.243 4.363 4.120 -0.000 0.000 0.282 6 V C 0.160 176.246 176.094 -0.013 0.000 1.048 6 V CA -0.449 61.844 62.300 -0.011 0.000 0.997 6 V CB 1.020 32.835 31.823 -0.013 0.000 0.987 6 V HN 0.597 nan 8.190 nan 0.000 0.477 7 K N 4.016 124.407 120.400 -0.015 0.000 2.259 7 K HA 0.587 4.907 4.320 -0.000 0.000 0.249 7 K C -1.207 175.379 176.600 -0.023 0.000 0.942 7 K CA -0.809 55.469 56.287 -0.015 0.000 0.816 7 K CB 1.881 34.374 32.500 -0.012 0.000 1.155 7 K HN 0.629 nan 8.250 nan 0.000 0.428 8 L N 5.889 127.098 121.223 -0.023 0.000 2.265 8 L HA 0.220 4.560 4.340 -0.000 0.000 0.288 8 L C 0.526 177.380 176.870 -0.026 0.000 1.058 8 L CA -0.209 54.612 54.840 -0.032 0.000 0.809 8 L CB 1.340 43.382 42.059 -0.029 0.000 1.179 8 L HN 0.766 nan 8.230 nan 0.000 0.429 9 V N 0.854 120.748 119.914 -0.032 0.000 3.431 9 V HA 0.301 4.421 4.120 -0.000 0.000 0.255 9 V C 0.543 176.628 176.094 -0.016 0.000 1.403 9 V CA -0.137 62.151 62.300 -0.020 0.000 1.101 9 V CB 0.223 32.036 31.823 -0.017 0.000 0.891 9 V HN 0.617 nan 8.190 nan 0.000 0.446 10 K N 1.808 122.189 120.400 -0.031 0.000 2.244 10 K HA 0.534 4.854 4.320 -0.000 0.000 0.260 10 K C -0.214 176.385 176.600 -0.001 0.000 0.951 10 K CA -0.145 56.136 56.287 -0.009 0.000 0.826 10 K CB 1.939 34.430 32.500 -0.014 0.000 1.108 10 K HN 0.345 nan 8.250 nan 0.000 0.433 11 S N 3.856 119.579 115.700 0.038 0.000 2.562 11 S HA 0.144 4.614 4.470 -0.000 0.000 0.281 11 S C -1.367 173.305 174.600 0.119 0.000 1.333 11 S CA -1.203 57.026 58.200 0.049 0.000 1.052 11 S CB 0.664 63.888 63.200 0.038 0.000 0.884 11 S HN 0.529 nan 8.310 nan 0.000 0.506 12 P HA 0.094 nan 4.420 nan 0.000 0.236 12 P C 0.228 177.632 177.300 0.174 0.000 1.177 12 P CA 0.295 63.517 63.100 0.203 0.000 0.773 12 P CB -0.284 31.468 31.700 0.086 0.000 0.878 13 I N 1.003 121.615 120.570 0.071 0.000 3.209 13 I HA 0.025 4.195 4.170 -0.000 0.000 0.288 13 I C 1.375 177.459 176.117 -0.055 0.000 1.182 13 I CA 1.262 62.569 61.300 0.012 0.000 1.472 13 I CB -1.431 36.567 38.000 -0.003 0.000 1.515 13 I HN 0.167 nan 8.210 nan 0.000 0.646 14 G N 3.895 112.652 108.800 -0.073 0.000 2.273 14 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.162 14 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.162 14 G C -0.149 174.573 174.900 -0.297 0.000 1.006 14 G CA -0.730 44.254 45.100 -0.192 0.000 0.704 14 G HN 0.444 nan 8.290 nan 0.000 0.487 15 Y N 0.816 121.128 120.300 0.019 0.000 2.403 15 Y HA 0.571 5.121 4.550 0.000 0.000 0.323 15 Y C -1.654 174.266 175.900 0.033 0.000 1.226 15 Y CA -2.221 55.903 58.100 0.041 0.000 1.235 15 Y CB 0.881 39.372 38.460 0.051 0.000 1.248 15 Y HN -0.081 nan 8.280 nan 0.000 0.489 16 P HA -0.150 nan 4.420 nan 0.000 0.268 16 P C 0.692 178.054 177.300 0.103 0.000 1.189 16 P CA 0.150 63.329 63.100 0.131 0.000 0.771 16 P CB 0.747 32.524 31.700 0.128 0.000 0.822 17 K N 3.163 123.602 120.400 0.065 0.000 2.009 17 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 17 K C 1.274 177.902 176.600 0.046 0.000 1.049 17 K CA 2.452 58.767 56.287 0.048 0.000 0.929 17 K CB -0.987 31.532 32.500 0.033 0.000 0.714 17 K HN 0.566 nan 8.250 nan 0.000 0.440 18 D N 0.930 121.356 120.400 0.044 0.000 2.160 18 D HA -0.280 4.360 4.640 -0.000 0.000 0.189 18 D C 1.820 178.144 176.300 0.040 0.000 1.003 18 D CA 1.758 55.780 54.000 0.037 0.000 0.846 18 D CB -0.892 39.930 40.800 0.037 0.000 0.949 18 D HN 0.452 nan 8.370 nan 0.000 0.446 19 Q N 0.528 120.363 119.800 0.058 0.000 2.234 19 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 19 Q C 2.281 178.297 176.000 0.027 0.000 0.980 19 Q CA 1.123 56.954 55.803 0.046 0.000 0.869 19 Q CB -0.117 28.666 28.738 0.074 0.000 0.912 19 Q HN 0.465 nan 8.270 nan 0.000 0.436 20 K N 0.474 120.899 120.400 0.043 0.000 2.031 20 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 20 K C 2.193 178.802 176.600 0.016 0.000 1.049 20 K CA 1.014 57.318 56.287 0.030 0.000 0.939 20 K CB -0.168 32.355 32.500 0.037 0.000 0.717 20 K HN 0.120 nan 8.250 nan 0.000 0.438 21 A N 1.942 124.773 122.820 0.019 0.000 1.978 21 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 21 A C 2.413 180.001 177.584 0.007 0.000 1.170 21 A CA 1.839 53.883 52.037 0.013 0.000 0.636 21 A CB -0.609 18.399 19.000 0.014 0.000 0.810 21 A HN 0.333 nan 8.150 nan 0.000 0.448 22 A N -0.236 122.588 122.820 0.007 0.000 1.851 22 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 22 A C 1.965 179.545 177.584 -0.006 0.000 1.195 22 A CA 1.863 53.901 52.037 0.001 0.000 0.622 22 A CB -0.689 18.311 19.000 0.001 0.000 0.831 22 A HN 0.421 nan 8.150 nan 0.000 0.444 23 L N -0.160 121.056 121.223 -0.012 0.000 2.127 23 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 23 L C 2.390 179.256 176.870 -0.008 0.000 1.089 23 L CA 2.289 57.120 54.840 -0.015 0.000 0.757 23 L CB -0.685 41.361 42.059 -0.021 0.000 0.899 23 L HN 0.514 nan 8.230 nan 0.000 0.434 24 K N -0.490 119.909 120.400 -0.003 0.000 2.148 24 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 24 K C 2.118 178.718 176.600 -0.001 0.000 1.050 24 K CA 1.071 57.357 56.287 -0.000 0.000 0.942 24 K CB -0.021 32.480 32.500 0.003 0.000 0.724 24 K HN 0.263 nan 8.250 nan 0.000 0.446 25 A N 1.362 124.182 122.820 -0.001 0.000 1.858 25 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 25 A C 2.054 179.636 177.584 -0.003 0.000 1.190 25 A CA 1.330 53.367 52.037 -0.001 0.000 0.617 25 A CB -0.693 18.307 19.000 0.000 0.000 0.827 25 A HN 0.305 nan 8.150 nan 0.000 0.443 26 L N -1.480 119.740 121.223 -0.005 0.000 2.191 26 L HA 0.027 4.367 4.340 -0.000 0.000 0.212 26 L C 1.709 178.575 176.870 -0.006 0.000 1.103 26 L CA 0.869 55.705 54.840 -0.006 0.000 0.769 26 L CB -0.756 41.297 42.059 -0.010 0.000 0.908 26 L HN 0.675 nan 8.230 nan 0.000 0.438 27 G N 0.278 109.074 108.800 -0.006 0.000 2.167 27 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.194 27 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.194 27 G C -0.388 174.508 174.900 -0.006 0.000 1.027 27 G CA -0.584 44.513 45.100 -0.005 0.000 0.717 27 G HN 0.098 nan 8.290 nan 0.000 0.501 28 L N 1.071 122.289 121.223 -0.008 0.000 2.255 28 L HA 0.555 4.895 4.340 -0.000 0.000 0.289 28 L C 1.682 178.548 176.870 -0.007 0.000 1.046 28 L CA -0.493 54.341 54.840 -0.010 0.000 0.816 28 L CB 0.809 42.859 42.059 -0.016 0.000 1.197 28 L HN 0.224 nan 8.230 nan 0.000 0.427 29 R N 2.856 123.353 120.500 -0.005 0.000 2.036 29 R HA 0.203 4.543 4.340 -0.000 0.000 0.216 29 R C 0.534 176.832 176.300 -0.003 0.000 1.241 29 R CA 0.201 56.300 56.100 -0.003 0.000 0.964 29 R CB -0.155 30.143 30.300 -0.002 0.000 0.828 29 R HN 0.553 nan 8.270 nan 0.000 0.468 30 R N 0.924 121.422 120.500 -0.003 0.000 2.580 30 R HA 0.299 4.639 4.340 -0.000 0.000 0.267 30 R C 0.022 176.319 176.300 -0.005 0.000 1.125 30 R CA -0.763 55.336 56.100 -0.003 0.000 1.188 30 R CB 0.215 30.514 30.300 -0.002 0.000 1.155 30 R HN -0.050 nan 8.270 nan 0.000 0.586 31 L N 1.020 122.241 121.223 -0.004 0.000 2.466 31 L HA 0.025 4.365 4.340 -0.000 0.000 0.257 31 L C -0.017 176.850 176.870 -0.006 0.000 1.189 31 L CA 0.665 55.502 54.840 -0.005 0.000 0.813 31 L CB 0.316 42.374 42.059 -0.002 0.000 1.118 31 L HN 0.677 nan 8.230 nan 0.000 0.471 32 Q N 1.453 121.248 119.800 -0.007 0.000 2.435 32 Q HA -0.260 4.080 4.340 -0.000 0.000 0.312 32 Q C -0.582 175.414 176.000 -0.007 0.000 1.333 32 Q CA 0.887 56.686 55.803 -0.007 0.000 0.883 32 Q CB -1.731 27.005 28.738 -0.004 0.000 1.170 32 Q HN 0.715 nan 8.270 nan 0.000 0.443 33 Q N 0.571 120.366 119.800 -0.008 0.000 2.330 33 Q HA 0.253 4.593 4.340 -0.000 0.000 0.269 33 Q C -0.543 175.452 176.000 -0.008 0.000 1.022 33 Q CA -0.478 55.320 55.803 -0.007 0.000 0.796 33 Q CB 1.249 29.983 28.738 -0.007 0.000 1.271 33 Q HN 0.090 nan 8.270 nan 0.000 0.450 34 E N 2.649 122.845 120.200 -0.007 0.000 2.366 34 E HA 0.270 4.620 4.350 -0.000 0.000 0.266 34 E C -0.518 176.078 176.600 -0.006 0.000 1.051 34 E CA -0.053 56.343 56.400 -0.006 0.000 0.884 34 E CB 1.203 30.900 29.700 -0.005 0.000 1.006 34 E HN 0.455 nan 8.360 nan 0.000 0.417 35 R N 0.954 121.450 120.500 -0.007 0.000 2.725 35 R HA 0.223 4.563 4.340 -0.000 0.000 0.276 35 R C -2.070 174.227 176.300 -0.006 0.000 1.189 35 R CA -0.247 55.850 56.100 -0.006 0.000 1.083 35 R CB 0.604 30.899 30.300 -0.007 0.000 1.262 35 R HN 0.244 nan 8.270 nan 0.000 0.415 36 V N 5.815 125.727 119.914 -0.005 0.000 2.435 36 V HA 0.683 4.803 4.120 -0.000 0.000 0.290 36 V C -0.367 175.725 176.094 -0.004 0.000 1.030 36 V CA -0.627 61.671 62.300 -0.004 0.000 0.881 36 V CB 1.354 33.175 31.823 -0.003 0.000 0.983 36 V HN 0.625 nan 8.190 nan 0.000 0.445 37 L N 2.542 123.763 121.223 -0.004 0.000 2.465 37 L HA 0.597 4.937 4.340 -0.000 0.000 0.257 37 L C -0.612 176.256 176.870 -0.003 0.000 0.988 37 L CA -0.930 53.908 54.840 -0.003 0.000 0.827 37 L CB 2.189 44.246 42.059 -0.004 0.000 1.397 37 L HN 0.402 nan 8.230 nan 0.000 0.410 38 E N 0.649 120.848 120.200 -0.002 0.000 2.384 38 E HA 0.031 4.381 4.350 -0.000 0.000 0.266 38 E C -0.165 176.434 176.600 -0.002 0.000 1.012 38 E CA 0.094 56.492 56.400 -0.002 0.000 0.901 38 E CB 0.368 30.067 29.700 -0.002 0.000 0.967 38 E HN 0.333 nan 8.360 nan 0.000 0.435 39 D N 1.980 122.379 120.400 -0.002 0.000 2.841 39 D HA -0.056 4.584 4.640 -0.000 0.000 0.244 39 D C -0.150 176.149 176.300 -0.002 0.000 1.228 39 D CA 0.084 54.083 54.000 -0.002 0.000 0.872 39 D CB -0.479 40.320 40.800 -0.002 0.000 1.082 39 D HN 0.368 nan 8.370 nan 0.000 0.457 40 T N -0.613 113.940 114.554 -0.002 0.000 2.856 40 T HA 0.093 4.443 4.350 -0.000 0.000 0.306 40 T C -1.216 173.483 174.700 -0.001 0.000 1.062 40 T CA -1.148 60.951 62.100 -0.001 0.000 1.083 40 T CB 1.401 70.268 68.868 -0.001 0.000 0.984 40 T HN -0.016 nan 8.240 nan 0.000 0.542 41 P HA -0.084 nan 4.420 nan 0.000 0.215 41 P C 1.433 178.733 177.300 -0.001 0.000 1.153 41 P CA 1.689 64.788 63.100 -0.001 0.000 0.853 41 P CB -0.340 31.359 31.700 -0.001 0.000 0.788 42 A N 0.154 122.974 122.820 -0.001 0.000 1.883 42 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 42 A C 2.184 179.768 177.584 -0.001 0.000 1.186 42 A CA 1.910 53.947 52.037 -0.001 0.000 0.624 42 A CB -1.409 17.590 19.000 -0.000 0.000 0.822 42 A HN 0.046 nan 8.150 nan 0.000 0.444 43 I N -0.110 120.459 120.570 -0.001 0.000 2.179 43 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 43 I C 2.473 178.588 176.117 -0.002 0.000 1.088 43 I CA 1.097 62.396 61.300 -0.002 0.000 1.357 43 I CB -1.513 36.486 38.000 -0.003 0.000 1.051 43 I HN 0.295 nan 8.210 nan 0.000 0.409 44 R N 0.630 121.129 120.500 -0.002 0.000 2.096 44 R HA -0.174 4.166 4.340 -0.000 0.000 0.240 44 R C 2.407 178.706 176.300 -0.001 0.000 1.139 44 R CA 1.686 57.785 56.100 -0.002 0.000 0.952 44 R CB -1.081 29.218 30.300 -0.002 0.000 0.854 44 R HN 0.503 nan 8.270 nan 0.000 0.436 45 G N 0.743 109.542 108.800 -0.001 0.000 2.513 45 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.219 45 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.219 45 G C 1.120 176.021 174.900 0.001 0.000 1.160 45 G CA 1.529 46.629 45.100 -0.000 0.000 0.767 45 G HN 0.369 nan 8.290 nan 0.000 0.571 46 N N -0.385 118.316 118.700 0.000 0.000 2.148 46 N HA -0.026 4.714 4.740 -0.000 0.000 0.186 46 N C 2.248 177.758 175.510 -0.000 0.000 1.031 46 N CA 1.051 54.102 53.050 0.001 0.000 0.848 46 N CB -0.186 38.301 38.487 -0.001 0.000 1.005 46 N HN 0.128 nan 8.380 nan 0.000 0.427 47 V N 1.519 121.432 119.914 -0.003 0.000 2.370 47 V HA -0.292 3.828 4.120 -0.000 0.000 0.252 47 V C 2.208 178.303 176.094 0.001 0.000 1.068 47 V CA 1.778 64.076 62.300 -0.004 0.000 1.061 47 V CB -0.587 31.232 31.823 -0.005 0.000 0.656 47 V HN 0.414 nan 8.190 nan 0.000 0.455 48 E N 0.026 120.228 120.200 0.003 0.000 2.038 48 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 48 E C 2.237 178.847 176.600 0.017 0.000 1.000 48 E CA 1.230 57.633 56.400 0.006 0.000 0.803 48 E CB -0.036 29.664 29.700 -0.000 0.000 0.750 48 E HN 0.320 nan 8.360 nan 0.000 0.448 49 K N 0.245 120.654 120.400 0.016 0.000 2.211 49 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 49 K C 1.771 178.422 176.600 0.084 0.000 1.047 49 K CA 1.178 57.483 56.287 0.029 0.000 0.935 49 K CB -0.253 32.260 32.500 0.022 0.000 0.728 49 K HN 0.330 nan 8.250 nan 0.000 0.452 50 V N -2.958 116.987 119.914 0.052 0.000 3.177 50 V HA 0.405 4.525 4.120 -0.000 0.000 0.342 50 V C 1.560 177.661 176.094 0.012 0.000 1.379 50 V CA 0.504 62.802 62.300 -0.003 0.000 1.191 50 V CB -0.019 31.755 31.823 -0.081 0.000 1.167 50 V HN 0.025 nan 8.190 nan 0.000 0.471 51 A N 2.027 124.911 122.820 0.107 0.000 1.927 51 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 51 A C 1.977 179.610 177.584 0.082 0.000 1.185 51 A CA 2.536 54.614 52.037 0.068 0.000 0.639 51 A CB -1.208 17.824 19.000 0.052 0.000 0.820 51 A HN 1.064 nan 8.150 nan 0.000 0.451 52 H N -2.299 116.705 119.070 -0.109 0.000 2.563 52 H HA 0.348 4.904 4.556 -0.000 0.000 0.272 52 H C 1.406 176.655 175.328 -0.132 0.000 1.005 52 H CA 0.718 56.697 56.048 -0.114 0.000 1.171 52 H CB -0.206 29.471 29.762 -0.142 0.000 1.351 52 H HN 0.419 nan 8.280 nan 0.000 0.602 53 L N 0.684 121.689 121.223 -0.363 0.000 2.537 53 L HA 0.179 4.519 4.340 -0.000 0.000 0.224 53 L C 0.358 177.139 176.870 -0.150 0.000 1.065 53 L CA -0.275 54.363 54.840 -0.338 0.000 0.860 53 L CB 0.920 42.707 42.059 -0.454 0.000 1.086 53 L HN 0.261 nan 8.230 nan 0.000 0.482 54 V N -3.075 116.778 119.914 -0.102 0.000 2.994 54 V HA 0.633 4.753 4.120 -0.000 0.000 0.318 54 V C -0.497 175.578 176.094 -0.032 0.000 1.085 54 V CA -0.945 61.321 62.300 -0.057 0.000 0.998 54 V CB 1.880 33.675 31.823 -0.047 0.000 1.063 54 V HN -0.019 nan 8.190 nan 0.000 0.447 55 R N 1.560 122.047 120.500 -0.022 0.000 2.320 55 R HA 0.630 4.970 4.340 -0.000 0.000 0.319 55 R C -0.768 175.526 176.300 -0.010 0.000 0.969 55 R CA -0.604 55.489 56.100 -0.013 0.000 0.857 55 R CB 1.082 31.377 30.300 -0.009 0.000 1.160 55 R HN 0.769 nan 8.270 nan 0.000 0.491 56 V N 1.559 121.468 119.914 -0.008 0.000 2.953 56 V HA 0.439 4.559 4.120 -0.000 0.000 0.304 56 V C 0.548 176.639 176.094 -0.005 0.000 1.073 56 V CA -0.558 61.738 62.300 -0.007 0.000 1.064 56 V CB 1.144 32.964 31.823 -0.005 0.000 1.047 56 V HN 0.567 nan 8.190 nan 0.000 0.478 57 E N 0.575 120.773 120.200 -0.005 0.000 2.352 57 E HA 0.444 4.794 4.350 -0.000 0.000 0.280 57 E C -1.809 174.789 176.600 -0.003 0.000 0.930 57 E CA -0.799 55.599 56.400 -0.003 0.000 0.765 57 E CB 2.612 32.310 29.700 -0.003 0.000 1.219 57 E HN 0.408 nan 8.360 nan 0.000 0.434 58 V N 2.568 122.480 119.914 -0.002 0.000 2.461 58 V HA 0.252 4.372 4.120 -0.000 0.000 0.275 58 V C 0.248 176.341 176.094 -0.002 0.000 1.047 58 V CA -0.319 61.980 62.300 -0.002 0.000 0.955 58 V CB 1.035 32.857 31.823 -0.002 0.000 0.988 58 V HN 0.427 nan 8.190 nan 0.000 0.471 59 V N 0.000 119.913 119.914 -0.002 0.000 0.000 59 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 59 V CA 0.000 62.299 62.300 -0.002 0.000 0.000 59 V CB 0.000 31.822 31.823 -0.002 0.000 0.000 59 V HN 0.000 nan 8.190 nan 0.000 0.000