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 3f1h_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 0.337 nan 4.420 nan 0.000 0.271 2 P C -1.348 175.949 177.300 -0.005 0.000 1.216 2 P CA -0.034 63.063 63.100 -0.004 0.000 0.776 2 P CB 0.382 32.080 31.700 -0.004 0.000 0.881 3 R N 1.293 121.790 120.500 -0.005 0.000 2.594 3 R HA 0.378 4.718 4.340 -0.000 0.000 0.272 3 R C 0.120 176.415 176.300 -0.007 0.000 1.074 3 R CA -0.410 55.687 56.100 -0.006 0.000 1.105 3 R CB 0.194 30.491 30.300 -0.006 0.000 1.008 3 R HN 0.447 nan 8.270 nan 0.000 0.472 4 L N 2.368 123.586 121.223 -0.008 0.000 2.295 4 L HA 0.398 4.737 4.340 -0.000 0.000 0.285 4 L C 0.163 177.026 176.870 -0.011 0.000 1.035 4 L CA -0.690 54.144 54.840 -0.010 0.000 0.806 4 L CB 1.328 43.380 42.059 -0.012 0.000 1.214 4 L HN 0.506 nan 8.230 nan 0.000 0.426 5 K N 3.340 123.734 120.400 -0.011 0.000 2.201 5 K HA 0.577 4.897 4.320 -0.000 0.000 0.278 5 K C -1.007 175.584 176.600 -0.015 0.000 1.027 5 K CA -0.529 55.751 56.287 -0.012 0.000 0.909 5 K CB 1.394 33.888 32.500 -0.010 0.000 1.062 5 K HN 0.484 nan 8.250 nan 0.000 0.465 6 V N 1.248 121.151 119.914 -0.018 0.000 2.532 6 V HA 0.436 4.556 4.120 -0.000 0.000 0.294 6 V C -0.985 175.094 176.094 -0.024 0.000 1.036 6 V CA -1.017 61.270 62.300 -0.023 0.000 0.876 6 V CB 1.210 33.016 31.823 -0.029 0.000 1.012 6 V HN 0.792 nan 8.190 nan 0.000 0.432 7 K N 4.138 124.524 120.400 -0.024 0.000 2.159 7 K HA 0.687 5.007 4.320 -0.000 0.000 0.266 7 K C -0.920 175.663 176.600 -0.029 0.000 0.975 7 K CA -0.856 55.418 56.287 -0.022 0.000 0.865 7 K CB 2.123 34.614 32.500 -0.016 0.000 1.087 7 K HN 0.888 nan 8.250 nan 0.000 0.446 8 L N 5.162 126.367 121.223 -0.029 0.000 2.371 8 L HA 0.161 4.501 4.340 -0.000 0.000 0.272 8 L C 0.632 177.488 176.870 -0.024 0.000 1.124 8 L CA -0.036 54.783 54.840 -0.036 0.000 0.816 8 L CB 1.230 43.269 42.059 -0.034 0.000 1.129 8 L HN 0.767 nan 8.230 nan 0.000 0.448 9 V N -0.050 119.849 119.914 -0.025 0.000 3.161 9 V HA 0.313 4.433 4.120 -0.000 0.000 0.228 9 V C 0.424 176.521 176.094 0.004 0.000 1.415 9 V CA -0.289 62.006 62.300 -0.009 0.000 1.285 9 V CB 0.002 31.820 31.823 -0.008 0.000 1.100 9 V HN 0.597 nan 8.190 nan 0.000 0.478 10 K N 2.046 122.446 120.400 0.001 0.000 2.185 10 K HA 0.548 4.868 4.320 -0.000 0.000 0.269 10 K C -0.084 176.546 176.600 0.050 0.000 0.987 10 K CA -0.118 56.193 56.287 0.039 0.000 0.865 10 K CB 1.711 34.250 32.500 0.065 0.000 1.090 10 K HN 0.391 nan 8.250 nan 0.000 0.450 11 S N 4.205 119.955 115.700 0.082 0.000 2.544 11 S HA 0.063 4.533 4.470 -0.000 0.000 0.290 11 S C -1.335 173.368 174.600 0.172 0.000 1.276 11 S CA -1.179 57.075 58.200 0.090 0.000 1.075 11 S CB 0.531 63.776 63.200 0.075 0.000 0.849 11 S HN 0.478 nan 8.310 nan 0.000 0.494 12 P HA 0.033 nan 4.420 nan 0.000 0.237 12 P C 0.395 177.844 177.300 0.247 0.000 1.178 12 P CA 0.024 63.239 63.100 0.193 0.000 0.766 12 P CB -0.079 31.660 31.700 0.066 0.000 0.876 13 I N 0.904 121.565 120.570 0.152 0.000 2.845 13 I HA -0.059 4.111 4.170 -0.000 0.000 0.296 13 I C 1.965 178.102 176.117 0.032 0.000 1.216 13 I CA 2.011 63.359 61.300 0.080 0.000 1.438 13 I CB -0.867 37.158 38.000 0.042 0.000 1.342 13 I HN 0.278 nan 8.210 nan 0.000 0.577 14 G N 5.876 114.670 108.800 -0.010 0.000 2.284 14 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.261 14 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.261 14 G C 0.278 175.096 174.900 -0.137 0.000 0.997 14 G CA -0.082 44.958 45.100 -0.100 0.000 0.621 14 G HN 0.578 nan 8.290 nan 0.000 0.534 15 Y N 2.067 122.387 120.300 0.033 0.000 2.359 15 Y HA 0.430 4.980 4.550 0.000 0.000 0.330 15 Y C -1.414 174.509 175.900 0.038 0.000 1.143 15 Y CA -1.593 56.537 58.100 0.050 0.000 1.318 15 Y CB 0.698 39.201 38.460 0.071 0.000 1.234 15 Y HN 0.016 nan 8.280 nan 0.000 0.522 16 P HA -0.214 nan 4.420 nan 0.000 0.265 16 P C 0.737 178.100 177.300 0.104 0.000 1.167 16 P CA 0.274 63.449 63.100 0.126 0.000 0.760 16 P CB 0.714 32.490 31.700 0.128 0.000 0.783 17 K N 4.565 125.004 120.400 0.066 0.000 2.059 17 K HA -0.270 4.050 4.320 -0.000 0.000 0.212 17 K C 1.165 177.792 176.600 0.044 0.000 1.050 17 K CA 2.569 58.885 56.287 0.049 0.000 0.927 17 K CB -0.872 31.648 32.500 0.033 0.000 0.714 17 K HN 0.594 nan 8.250 nan 0.000 0.447 18 D N 0.825 121.251 120.400 0.044 0.000 2.126 18 D HA -0.276 4.364 4.640 -0.000 0.000 0.190 18 D C 1.821 178.136 176.300 0.026 0.000 1.001 18 D CA 1.792 55.811 54.000 0.032 0.000 0.841 18 D CB -0.781 40.040 40.800 0.035 0.000 0.949 18 D HN 0.520 nan 8.370 nan 0.000 0.446 19 Q N 0.511 120.332 119.800 0.036 0.000 2.170 19 Q HA -0.112 4.228 4.340 -0.000 0.000 0.203 19 Q C 2.253 178.249 176.000 -0.006 0.000 0.976 19 Q CA 0.862 56.666 55.803 0.002 0.000 0.858 19 Q CB -0.114 28.621 28.738 -0.005 0.000 0.907 19 Q HN 0.264 nan 8.270 nan 0.000 0.433 20 K N 0.990 121.405 120.400 0.025 0.000 2.074 20 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 20 K C 2.040 178.643 176.600 0.005 0.000 1.048 20 K CA 1.507 57.807 56.287 0.021 0.000 0.926 20 K CB -0.438 32.084 32.500 0.035 0.000 0.713 20 K HN 0.255 nan 8.250 nan 0.000 0.444 21 A N 1.082 123.906 122.820 0.006 0.000 2.014 21 A HA 0.079 4.399 4.320 -0.000 0.000 0.218 21 A C 2.370 179.949 177.584 -0.008 0.000 1.163 21 A CA 1.478 53.516 52.037 0.001 0.000 0.652 21 A CB -0.350 18.653 19.000 0.005 0.000 0.808 21 A HN 0.289 nan 8.150 nan 0.000 0.449 22 A N 0.187 122.997 122.820 -0.015 0.000 1.855 22 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 22 A C 2.034 179.598 177.584 -0.033 0.000 1.191 22 A CA 1.448 53.470 52.037 -0.026 0.000 0.613 22 A CB -0.722 18.255 19.000 -0.037 0.000 0.829 22 A HN 0.440 nan 8.150 nan 0.000 0.442 23 L N -0.291 120.907 121.223 -0.042 0.000 2.263 23 L HA -0.224 4.116 4.340 -0.000 0.000 0.216 23 L C 2.536 179.390 176.870 -0.026 0.000 1.111 23 L CA 1.887 56.701 54.840 -0.043 0.000 0.773 23 L CB -0.330 41.700 42.059 -0.048 0.000 0.906 23 L HN 0.535 nan 8.230 nan 0.000 0.439 24 K N 0.316 120.705 120.400 -0.018 0.000 2.076 24 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 24 K C 2.161 178.754 176.600 -0.012 0.000 1.051 24 K CA 1.119 57.399 56.287 -0.012 0.000 0.949 24 K CB -0.057 32.440 32.500 -0.006 0.000 0.726 24 K HN 0.221 nan 8.250 nan 0.000 0.443 25 A N 1.290 124.102 122.820 -0.014 0.000 1.929 25 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 25 A C 1.871 179.446 177.584 -0.015 0.000 1.176 25 A CA 0.845 52.875 52.037 -0.012 0.000 0.628 25 A CB -0.434 18.559 19.000 -0.011 0.000 0.816 25 A HN 0.330 nan 8.150 nan 0.000 0.444 26 L N -0.400 120.811 121.223 -0.020 0.000 2.650 26 L HA 0.109 4.449 4.340 -0.000 0.000 0.235 26 L C 1.617 178.475 176.870 -0.020 0.000 1.149 26 L CA 0.409 55.236 54.840 -0.022 0.000 0.887 26 L CB -0.694 41.346 42.059 -0.031 0.000 1.021 26 L HN 0.573 nan 8.230 nan 0.000 0.441 27 G N 0.835 109.625 108.800 -0.016 0.000 2.203 27 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.263 27 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.263 27 G C 0.246 175.137 174.900 -0.015 0.000 1.012 27 G CA -0.018 45.074 45.100 -0.013 0.000 0.749 27 G HN 0.340 nan 8.290 nan 0.000 0.512 28 L N 0.949 122.160 121.223 -0.019 0.000 2.387 28 L HA 0.286 4.626 4.340 -0.000 0.000 0.267 28 L C 2.154 179.015 176.870 -0.016 0.000 1.197 28 L CA -1.014 53.813 54.840 -0.021 0.000 1.070 28 L CB 0.101 42.141 42.059 -0.031 0.000 1.349 28 L HN 0.146 nan 8.230 nan 0.000 0.422 29 R N 2.057 122.550 120.500 -0.011 0.000 2.221 29 R HA -0.092 4.248 4.340 -0.000 0.000 0.215 29 R C 0.974 177.270 176.300 -0.006 0.000 1.092 29 R CA 1.433 57.529 56.100 -0.007 0.000 0.858 29 R CB -0.297 30.000 30.300 -0.005 0.000 0.791 29 R HN 0.579 nan 8.270 nan 0.000 0.442 30 R N 0.326 120.823 120.500 -0.005 0.000 2.843 30 R HA 0.394 4.734 4.340 -0.000 0.000 0.232 30 R C 0.005 176.302 176.300 -0.005 0.000 1.305 30 R CA -0.866 55.232 56.100 -0.003 0.000 1.096 30 R CB 0.255 30.555 30.300 -0.000 0.000 1.455 30 R HN 0.049 nan 8.270 nan 0.000 0.520 31 L N 1.067 122.289 121.223 -0.001 0.000 2.464 31 L HA -0.000 4.340 4.340 -0.000 0.000 0.264 31 L C 0.263 177.131 176.870 -0.004 0.000 1.199 31 L CA 0.899 55.738 54.840 -0.002 0.000 0.818 31 L CB 0.246 42.308 42.059 0.004 0.000 1.102 31 L HN 0.759 nan 8.230 nan 0.000 0.473 32 Q N 0.585 120.381 119.800 -0.006 0.000 2.439 32 Q HA -0.287 4.053 4.340 -0.000 0.000 0.247 32 Q C -0.262 175.734 176.000 -0.007 0.000 0.899 32 Q CA 1.052 56.852 55.803 -0.005 0.000 1.201 32 Q CB -1.603 27.134 28.738 -0.002 0.000 1.608 32 Q HN 0.791 nan 8.270 nan 0.000 0.563 33 Q N 0.939 120.733 119.800 -0.009 0.000 2.279 33 Q HA 0.150 4.490 4.340 -0.000 0.000 0.256 33 Q C 0.080 176.073 176.000 -0.012 0.000 0.937 33 Q CA -0.133 55.664 55.803 -0.010 0.000 0.933 33 Q CB 0.775 29.507 28.738 -0.010 0.000 1.189 33 Q HN 0.067 nan 8.270 nan 0.000 0.417 34 E N 2.538 122.732 120.200 -0.010 0.000 2.391 34 E HA 0.252 4.602 4.350 -0.000 0.000 0.255 34 E C -0.449 176.144 176.600 -0.012 0.000 1.187 34 E CA -0.174 56.220 56.400 -0.011 0.000 0.941 34 E CB 0.834 30.529 29.700 -0.008 0.000 1.010 34 E HN 0.378 nan 8.360 nan 0.000 0.458 35 R N 0.161 120.653 120.500 -0.013 0.000 3.179 35 R HA 0.149 4.489 4.340 -0.000 0.000 0.288 35 R C -2.116 174.176 176.300 -0.013 0.000 1.263 35 R CA -0.049 56.043 56.100 -0.013 0.000 1.013 35 R CB 0.019 30.309 30.300 -0.016 0.000 1.379 35 R HN 0.255 nan 8.270 nan 0.000 0.367 36 V N 5.815 125.723 119.914 -0.010 0.000 2.407 36 V HA 0.720 4.840 4.120 -0.000 0.000 0.278 36 V C -0.362 175.726 176.094 -0.009 0.000 1.037 36 V CA -0.548 61.746 62.300 -0.010 0.000 0.900 36 V CB 0.917 32.736 31.823 -0.008 0.000 0.983 36 V HN 0.578 nan 8.190 nan 0.000 0.459 37 L N 1.915 123.132 121.223 -0.010 0.000 2.671 37 L HA 0.652 4.992 4.340 -0.000 0.000 0.259 37 L C -0.446 176.419 176.870 -0.008 0.000 1.021 37 L CA -1.195 53.639 54.840 -0.009 0.000 0.871 37 L CB 1.163 43.216 42.059 -0.010 0.000 1.472 37 L HN 0.531 nan 8.230 nan 0.000 0.410 38 E N 0.067 120.263 120.200 -0.007 0.000 2.442 38 E HA 0.078 4.428 4.350 -0.000 0.000 0.262 38 E C -0.884 175.712 176.600 -0.007 0.000 1.004 38 E CA 0.060 56.456 56.400 -0.007 0.000 0.928 38 E CB 0.490 30.187 29.700 -0.006 0.000 0.937 38 E HN 0.575 nan 8.360 nan 0.000 0.446 39 D N 2.645 123.041 120.400 -0.006 0.000 2.517 39 D HA 0.028 4.668 4.640 -0.000 0.000 0.220 39 D C -0.506 175.790 176.300 -0.006 0.000 1.158 39 D CA -0.068 53.928 54.000 -0.007 0.000 0.992 39 D CB -0.062 40.734 40.800 -0.006 0.000 1.058 39 D HN 0.399 nan 8.370 nan 0.000 0.516 40 T N 0.240 114.791 114.554 -0.006 0.000 2.936 40 T HA 0.472 4.822 4.350 -0.000 0.000 0.282 40 T C -1.706 172.991 174.700 -0.005 0.000 1.003 40 T CA -1.720 60.377 62.100 -0.005 0.000 1.005 40 T CB 1.855 70.720 68.868 -0.005 0.000 1.097 40 T HN -0.120 nan 8.240 nan 0.000 0.532 41 P HA 0.036 nan 4.420 nan 0.000 0.215 41 P C 1.507 178.804 177.300 -0.004 0.000 1.153 41 P CA 1.506 64.604 63.100 -0.004 0.000 0.853 41 P CB -0.276 31.423 31.700 -0.003 0.000 0.788 42 A N -0.949 121.869 122.820 -0.004 0.000 2.014 42 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 42 A C 2.067 179.647 177.584 -0.007 0.000 1.163 42 A CA 1.006 53.040 52.037 -0.005 0.000 0.652 42 A CB -1.274 17.724 19.000 -0.004 0.000 0.808 42 A HN 0.013 nan 8.150 nan 0.000 0.449 43 I N -0.030 120.535 120.570 -0.008 0.000 2.163 43 I HA -0.169 4.001 4.170 -0.000 0.000 0.240 43 I C 2.492 178.601 176.117 -0.012 0.000 1.081 43 I CA 1.372 62.666 61.300 -0.010 0.000 1.353 43 I CB -1.350 36.644 38.000 -0.010 0.000 1.054 43 I HN 0.323 nan 8.210 nan 0.000 0.407 44 R N 0.426 120.920 120.500 -0.010 0.000 2.103 44 R HA -0.173 4.167 4.340 -0.000 0.000 0.242 44 R C 2.398 178.691 176.300 -0.011 0.000 1.142 44 R CA 1.546 57.639 56.100 -0.011 0.000 0.960 44 R CB -0.863 29.433 30.300 -0.008 0.000 0.858 44 R HN 0.499 nan 8.270 nan 0.000 0.439 45 G N 0.483 109.278 108.800 -0.008 0.000 2.556 45 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.220 45 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.220 45 G C 1.043 175.937 174.900 -0.010 0.000 1.156 45 G CA 1.654 46.750 45.100 -0.007 0.000 0.766 45 G HN 0.403 nan 8.290 nan 0.000 0.583 46 N N -0.294 118.396 118.700 -0.015 0.000 2.092 46 N HA -0.056 4.684 4.740 -0.000 0.000 0.189 46 N C 2.238 177.726 175.510 -0.036 0.000 1.040 46 N CA 1.294 54.330 53.050 -0.023 0.000 0.845 46 N CB -0.195 38.278 38.487 -0.024 0.000 1.017 46 N HN 0.138 nan 8.380 nan 0.000 0.426 47 V N 1.247 121.140 119.914 -0.035 0.000 2.527 47 V HA -0.259 3.861 4.120 -0.000 0.000 0.255 47 V C 2.076 178.143 176.094 -0.045 0.000 1.081 47 V CA 1.635 63.908 62.300 -0.045 0.000 1.092 47 V CB -0.680 31.122 31.823 -0.034 0.000 0.673 47 V HN 0.316 nan 8.190 nan 0.000 0.470 48 E N 0.823 121.006 120.200 -0.027 0.000 2.017 48 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 48 E C 2.237 178.831 176.600 -0.009 0.000 0.997 48 E CA 1.584 57.976 56.400 -0.012 0.000 0.804 48 E CB -0.195 29.503 29.700 -0.002 0.000 0.757 48 E HN 0.621 nan 8.360 nan 0.000 0.448 49 K N -0.092 120.299 120.400 -0.014 0.000 2.009 49 K HA -0.141 4.179 4.320 -0.000 0.000 0.210 49 K C 2.041 178.588 176.600 -0.089 0.000 1.049 49 K CA 1.788 58.076 56.287 0.002 0.000 0.929 49 K CB -0.609 31.889 32.500 -0.003 0.000 0.714 49 K HN 0.282 nan 8.250 nan 0.000 0.440 50 V N -0.939 118.862 119.914 -0.188 0.000 3.623 50 V HA 0.141 4.261 4.120 -0.000 0.000 0.274 50 V C 1.936 177.788 176.094 -0.405 0.000 1.244 50 V CA 0.872 62.939 62.300 -0.389 0.000 1.182 50 V CB -0.852 30.819 31.823 -0.254 0.000 0.925 50 V HN 0.231 nan 8.190 nan 0.000 0.462 51 A N 2.136 124.826 122.820 -0.217 0.000 1.915 51 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 51 A C 1.937 179.452 177.584 -0.114 0.000 1.198 51 A CA 2.525 54.503 52.037 -0.097 0.000 0.647 51 A CB -1.311 17.702 19.000 0.023 0.000 0.825 51 A HN 1.035 nan 8.150 nan 0.000 0.456 52 H N -2.139 116.866 119.070 -0.108 0.000 2.566 52 H HA 0.353 4.909 4.556 -0.000 0.000 0.277 52 H C 0.456 175.702 175.328 -0.137 0.000 1.046 52 H CA 0.686 56.669 56.048 -0.108 0.000 1.172 52 H CB -0.269 29.425 29.762 -0.115 0.000 1.319 52 H HN 0.378 nan 8.280 nan 0.000 0.621 53 L N 0.082 121.127 121.223 -0.297 0.000 3.217 53 L HA 0.243 4.583 4.340 -0.000 0.000 0.288 53 L C -0.384 176.405 176.870 -0.134 0.000 1.202 53 L CA -0.275 54.432 54.840 -0.222 0.000 1.027 53 L CB 1.292 43.151 42.059 -0.333 0.000 1.427 53 L HN 0.296 nan 8.230 nan 0.000 0.600 54 V N -3.525 116.320 119.914 -0.115 0.000 3.012 54 V HA 0.754 4.874 4.120 -0.000 0.000 0.307 54 V C -0.834 175.230 176.094 -0.049 0.000 1.166 54 V CA -0.866 61.388 62.300 -0.076 0.000 0.974 54 V CB 2.444 34.216 31.823 -0.085 0.000 1.040 54 V HN -0.057 nan 8.190 nan 0.000 0.428 55 R N 1.856 122.337 120.500 -0.033 0.000 2.393 55 R HA 0.761 5.101 4.340 -0.000 0.000 0.310 55 R C -0.882 175.405 176.300 -0.021 0.000 0.968 55 R CA -1.038 55.049 56.100 -0.021 0.000 0.867 55 R CB 1.666 31.958 30.300 -0.013 0.000 1.124 55 R HN 0.749 nan 8.270 nan 0.000 0.450 56 V N 4.250 124.153 119.914 -0.018 0.000 2.370 56 V HA 0.282 4.402 4.120 -0.000 0.000 0.279 56 V C 0.619 176.706 176.094 -0.011 0.000 1.029 56 V CA -0.620 61.671 62.300 -0.016 0.000 0.870 56 V CB 1.351 33.164 31.823 -0.017 0.000 0.984 56 V HN 0.575 nan 8.190 nan 0.000 0.451 57 E N 3.273 123.467 120.200 -0.011 0.000 2.302 57 E HA 0.687 5.037 4.350 -0.000 0.000 0.255 57 E C -1.089 175.507 176.600 -0.008 0.000 1.099 57 E CA -0.634 55.761 56.400 -0.008 0.000 0.929 57 E CB 2.291 31.987 29.700 -0.007 0.000 1.203 57 E HN 0.401 nan 8.360 nan 0.000 0.459 58 V N 0.491 120.402 119.914 -0.006 0.000 2.577 58 V HA 0.480 4.600 4.120 -0.000 0.000 0.303 58 V C -0.096 175.995 176.094 -0.005 0.000 1.042 58 V CA -0.707 61.589 62.300 -0.006 0.000 0.872 58 V CB 1.496 33.316 31.823 -0.005 0.000 0.998 58 V HN 0.448 nan 8.190 nan 0.000 0.423 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 -0.005 0.000 0.000 59 V HN 0.000 nan 8.190 nan 0.000 0.000