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 3oh5_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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 P HA 0.142 nan 4.420 nan 0.000 0.263 2 P C -1.154 176.142 177.300 -0.007 0.000 1.247 2 P CA 0.425 63.522 63.100 -0.006 0.000 0.876 2 P CB -0.176 31.520 31.700 -0.005 0.000 0.928 3 R N 2.421 122.917 120.500 -0.007 0.000 2.560 3 R HA 0.496 4.836 4.340 -0.000 0.000 0.270 3 R C 0.348 176.642 176.300 -0.010 0.000 1.074 3 R CA -0.829 55.266 56.100 -0.008 0.000 1.140 3 R CB 0.586 30.881 30.300 -0.008 0.000 1.073 3 R HN 0.425 nan 8.270 nan 0.000 0.527 4 L N 1.738 122.954 121.223 -0.012 0.000 2.295 4 L HA 0.362 4.702 4.340 -0.000 0.000 0.285 4 L C 0.136 176.997 176.870 -0.015 0.000 1.035 4 L CA -0.529 54.302 54.840 -0.014 0.000 0.806 4 L CB 1.337 43.386 42.059 -0.017 0.000 1.214 4 L HN 0.459 nan 8.230 nan 0.000 0.426 5 K N 3.632 124.023 120.400 -0.015 0.000 2.263 5 K HA 0.520 4.840 4.320 -0.000 0.000 0.272 5 K C -1.417 175.171 176.600 -0.020 0.000 1.033 5 K CA -0.476 55.801 56.287 -0.016 0.000 0.884 5 K CB 1.283 33.775 32.500 -0.013 0.000 1.107 5 K HN 0.379 nan 8.250 nan 0.000 0.460 6 V N 4.234 124.134 119.914 -0.023 0.000 2.495 6 V HA 0.392 4.512 4.120 -0.000 0.000 0.298 6 V C -0.442 175.634 176.094 -0.030 0.000 1.031 6 V CA -0.915 61.367 62.300 -0.030 0.000 0.871 6 V CB 1.473 33.274 31.823 -0.037 0.000 0.988 6 V HN 0.702 nan 8.190 nan 0.000 0.432 7 K N 4.061 124.442 120.400 -0.032 0.000 2.413 7 K HA 0.508 4.828 4.320 -0.000 0.000 0.257 7 K C -0.972 175.607 176.600 -0.036 0.000 0.946 7 K CA -0.712 55.559 56.287 -0.028 0.000 0.823 7 K CB 1.709 34.197 32.500 -0.021 0.000 1.109 7 K HN 0.652 nan 8.250 nan 0.000 0.427 8 L N 6.510 127.712 121.223 -0.035 0.000 2.418 8 L HA 0.074 4.414 4.340 -0.000 0.000 0.274 8 L C 0.712 177.564 176.870 -0.030 0.000 1.135 8 L CA 0.165 54.979 54.840 -0.042 0.000 0.870 8 L CB 0.948 42.986 42.059 -0.036 0.000 1.154 8 L HN 0.738 nan 8.230 nan 0.000 0.462 9 V N 1.307 121.202 119.914 -0.032 0.000 3.497 9 V HA 0.332 4.452 4.120 -0.000 0.000 0.272 9 V C 0.447 176.540 176.094 -0.001 0.000 1.474 9 V CA -0.155 62.136 62.300 -0.014 0.000 1.025 9 V CB 0.409 32.225 31.823 -0.013 0.000 0.820 9 V HN 0.659 nan 8.190 nan 0.000 0.437 10 K N 1.618 122.014 120.400 -0.007 0.000 2.426 10 K HA 0.510 4.830 4.320 -0.000 0.000 0.254 10 K C -0.380 176.236 176.600 0.027 0.000 0.936 10 K CA -0.170 56.133 56.287 0.027 0.000 0.801 10 K CB 2.164 34.693 32.500 0.048 0.000 1.139 10 K HN 0.317 nan 8.250 nan 0.000 0.424 11 S N 3.640 119.380 115.700 0.067 0.000 2.552 11 S HA 0.113 4.583 4.470 -0.000 0.000 0.289 11 S C -1.576 173.114 174.600 0.149 0.000 1.304 11 S CA -0.856 57.393 58.200 0.081 0.000 1.063 11 S CB 0.499 63.750 63.200 0.086 0.000 0.848 11 S HN 0.482 nan 8.310 nan 0.000 0.499 12 P HA 0.228 nan 4.420 nan 0.000 0.266 12 P C -0.201 177.273 177.300 0.289 0.000 1.381 12 P CA -0.266 62.943 63.100 0.180 0.000 0.940 12 P CB -0.115 31.603 31.700 0.030 0.000 1.435 13 I N 1.001 121.694 120.570 0.205 0.000 2.668 13 I HA 0.121 4.291 4.170 -0.000 0.000 0.285 13 I C 1.740 177.928 176.117 0.118 0.000 1.168 13 I CA 1.375 62.754 61.300 0.133 0.000 1.424 13 I CB -1.171 36.875 38.000 0.077 0.000 1.377 13 I HN 0.285 nan 8.210 nan 0.000 0.560 14 G N 5.369 114.201 108.800 0.052 0.000 2.194 14 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.236 14 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.236 14 G C -0.016 174.785 174.900 -0.164 0.000 0.987 14 G CA -0.418 44.635 45.100 -0.078 0.000 0.635 14 G HN 0.538 nan 8.290 nan 0.000 0.520 15 Y N 1.086 121.400 120.300 0.024 0.000 2.403 15 Y HA 0.554 5.104 4.550 -0.000 0.000 0.323 15 Y C -1.700 174.217 175.900 0.029 0.000 1.226 15 Y CA -2.151 55.968 58.100 0.033 0.000 1.235 15 Y CB 0.958 39.461 38.460 0.071 0.000 1.248 15 Y HN -0.049 nan 8.280 nan 0.000 0.489 16 P HA -0.003 nan 4.420 nan 0.000 0.268 16 P C 0.218 177.578 177.300 0.100 0.000 1.208 16 P CA -0.223 62.946 63.100 0.115 0.000 0.777 16 P CB 0.805 32.564 31.700 0.098 0.000 0.875 17 K N 2.369 122.808 120.400 0.064 0.000 2.000 17 K HA -0.213 4.107 4.320 -0.000 0.000 0.218 17 K C 1.511 178.138 176.600 0.045 0.000 1.053 17 K CA 2.195 58.511 56.287 0.048 0.000 0.946 17 K CB -1.387 31.133 32.500 0.033 0.000 0.723 17 K HN 0.653 nan 8.250 nan 0.000 0.446 18 D N 1.040 121.465 120.400 0.042 0.000 2.268 18 D HA -0.302 4.338 4.640 -0.000 0.000 0.189 18 D C 1.790 178.109 176.300 0.032 0.000 1.010 18 D CA 1.852 55.873 54.000 0.034 0.000 0.862 18 D CB -0.650 40.173 40.800 0.039 0.000 0.943 18 D HN 0.431 nan 8.370 nan 0.000 0.451 19 Q N 0.608 120.439 119.800 0.052 0.000 2.084 19 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 19 Q C 2.388 178.393 176.000 0.008 0.000 0.978 19 Q CA 1.007 56.827 55.803 0.029 0.000 0.844 19 Q CB -0.083 28.695 28.738 0.067 0.000 0.898 19 Q HN 0.397 nan 8.270 nan 0.000 0.426 20 K N 0.437 120.859 120.400 0.037 0.000 2.152 20 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 20 K C 2.029 178.634 176.600 0.008 0.000 1.048 20 K CA 1.152 57.454 56.287 0.025 0.000 0.933 20 K CB -0.122 32.403 32.500 0.042 0.000 0.721 20 K HN 0.156 nan 8.250 nan 0.000 0.447 21 A N 1.686 124.512 122.820 0.010 0.000 1.872 21 A HA 0.011 4.331 4.320 -0.000 0.000 0.214 21 A C 2.462 180.041 177.584 -0.008 0.000 1.187 21 A CA 1.444 53.483 52.037 0.003 0.000 0.614 21 A CB -0.625 18.379 19.000 0.007 0.000 0.826 21 A HN 0.270 nan 8.150 nan 0.000 0.442 22 A N 0.194 123.006 122.820 -0.014 0.000 1.940 22 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 22 A C 2.162 179.726 177.584 -0.034 0.000 1.190 22 A CA 1.887 53.908 52.037 -0.027 0.000 0.647 22 A CB -0.853 18.123 19.000 -0.040 0.000 0.821 22 A HN 0.515 nan 8.150 nan 0.000 0.457 23 L N -1.098 120.101 121.223 -0.040 0.000 2.046 23 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 23 L C 2.620 179.475 176.870 -0.026 0.000 1.077 23 L CA 2.015 56.831 54.840 -0.040 0.000 0.747 23 L CB -0.471 41.561 42.059 -0.044 0.000 0.896 23 L HN 0.502 nan 8.230 nan 0.000 0.432 24 K N 0.489 120.879 120.400 -0.017 0.000 2.097 24 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 24 K C 2.121 178.714 176.600 -0.012 0.000 1.049 24 K CA 1.291 57.572 56.287 -0.011 0.000 0.933 24 K CB -0.085 32.412 32.500 -0.005 0.000 0.717 24 K HN 0.250 nan 8.250 nan 0.000 0.442 25 A N 0.800 123.612 122.820 -0.014 0.000 1.930 25 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 25 A C 2.024 179.598 177.584 -0.017 0.000 1.175 25 A CA 1.234 53.263 52.037 -0.013 0.000 0.627 25 A CB -0.506 18.486 19.000 -0.013 0.000 0.815 25 A HN 0.318 nan 8.150 nan 0.000 0.443 26 L N -1.584 119.625 121.223 -0.022 0.000 2.240 26 L HA 0.154 4.494 4.340 -0.000 0.000 0.211 26 L C 1.707 178.565 176.870 -0.021 0.000 1.106 26 L CA 0.728 55.553 54.840 -0.024 0.000 0.793 26 L CB -0.421 41.618 42.059 -0.034 0.000 0.927 26 L HN 0.576 nan 8.230 nan 0.000 0.446 27 G N 0.519 109.308 108.800 -0.019 0.000 2.140 27 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.211 27 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.211 27 G C -0.056 174.834 174.900 -0.017 0.000 1.013 27 G CA -0.506 44.584 45.100 -0.015 0.000 0.705 27 G HN 0.162 nan 8.290 nan 0.000 0.508 28 L N 0.514 121.724 121.223 -0.021 0.000 2.282 28 L HA 0.462 4.802 4.340 -0.000 0.000 0.287 28 L C 1.768 178.627 176.870 -0.018 0.000 1.075 28 L CA -0.758 54.069 54.840 -0.023 0.000 0.839 28 L CB 0.638 42.677 42.059 -0.034 0.000 1.219 28 L HN 0.217 nan 8.230 nan 0.000 0.434 29 R N 2.092 122.585 120.500 -0.012 0.000 2.033 29 R HA 0.194 4.534 4.340 -0.000 0.000 0.219 29 R C 0.352 176.649 176.300 -0.005 0.000 1.223 29 R CA 0.187 56.283 56.100 -0.007 0.000 0.971 29 R CB 0.137 30.434 30.300 -0.005 0.000 0.855 29 R HN 0.497 nan 8.270 nan 0.000 0.452 30 R N 1.536 122.033 120.500 -0.005 0.000 2.539 30 R HA 0.210 4.550 4.340 -0.000 0.000 0.275 30 R C 0.172 176.469 176.300 -0.005 0.000 1.077 30 R CA -0.407 55.691 56.100 -0.003 0.000 1.097 30 R CB 0.626 30.925 30.300 -0.002 0.000 1.018 30 R HN 0.114 nan 8.270 nan 0.000 0.483 31 L N 2.492 123.713 121.223 -0.002 0.000 2.479 31 L HA -0.111 4.229 4.340 -0.000 0.000 0.270 31 L C 0.645 177.512 176.870 -0.005 0.000 1.236 31 L CA 0.429 55.267 54.840 -0.003 0.000 0.823 31 L CB 0.344 42.406 42.059 0.004 0.000 1.098 31 L HN 0.752 nan 8.230 nan 0.000 0.500 32 Q N -0.169 119.626 119.800 -0.007 0.000 2.393 32 Q HA -0.274 4.066 4.340 -0.000 0.000 0.235 32 Q C -0.017 175.977 176.000 -0.009 0.000 0.823 32 Q CA 1.088 56.886 55.803 -0.007 0.000 1.284 32 Q CB -1.476 27.260 28.738 -0.003 0.000 1.669 32 Q HN 0.710 nan 8.270 nan 0.000 0.597 33 Q N 0.600 120.393 119.800 -0.012 0.000 2.288 33 Q HA 0.262 4.602 4.340 -0.000 0.000 0.254 33 Q C -0.459 175.532 176.000 -0.015 0.000 0.932 33 Q CA 0.142 55.938 55.803 -0.012 0.000 0.902 33 Q CB 0.704 29.434 28.738 -0.012 0.000 1.203 33 Q HN 0.175 nan 8.270 nan 0.000 0.415 34 E N 2.867 123.060 120.200 -0.013 0.000 2.222 34 E HA 0.496 4.846 4.350 -0.000 0.000 0.272 34 E C -0.911 175.680 176.600 -0.015 0.000 0.982 34 E CA -0.620 55.772 56.400 -0.015 0.000 0.842 34 E CB 1.707 31.400 29.700 -0.012 0.000 1.144 34 E HN 0.388 nan 8.360 nan 0.000 0.397 35 R N 1.106 121.596 120.500 -0.017 0.000 2.522 35 R HA 0.224 4.564 4.340 -0.000 0.000 0.273 35 R C -1.696 174.594 176.300 -0.016 0.000 1.133 35 R CA -0.472 55.618 56.100 -0.016 0.000 0.969 35 R CB 1.482 31.771 30.300 -0.018 0.000 1.235 35 R HN 0.369 nan 8.270 nan 0.000 0.433 36 V N 3.545 123.451 119.914 -0.013 0.000 2.294 36 V HA 0.541 4.661 4.120 -0.000 0.000 0.272 36 V C -0.212 175.875 176.094 -0.012 0.000 1.027 36 V CA -0.714 61.579 62.300 -0.013 0.000 0.823 36 V CB 0.725 32.542 31.823 -0.010 0.000 1.030 36 V HN 0.501 nan 8.190 nan 0.000 0.457 37 L N 1.639 122.853 121.223 -0.014 0.000 2.332 37 L HA 0.730 5.070 4.340 -0.000 0.000 0.269 37 L C 0.521 177.384 176.870 -0.011 0.000 1.016 37 L CA -0.944 53.888 54.840 -0.013 0.000 0.809 37 L CB 1.255 43.305 42.059 -0.015 0.000 1.280 37 L HN 0.441 nan 8.230 nan 0.000 0.447 38 E N 0.357 120.551 120.200 -0.010 0.000 2.428 38 E HA -0.080 4.270 4.350 -0.000 0.000 0.257 38 E C -0.382 176.212 176.600 -0.010 0.000 1.197 38 E CA 0.399 56.793 56.400 -0.009 0.000 0.974 38 E CB 0.403 30.098 29.700 -0.008 0.000 0.976 38 E HN 0.523 nan 8.360 nan 0.000 0.463 39 D N 0.205 120.600 120.400 -0.009 0.000 2.525 39 D HA 0.047 4.687 4.640 -0.000 0.000 0.229 39 D C -0.485 175.810 176.300 -0.008 0.000 1.202 39 D CA -0.028 53.967 54.000 -0.009 0.000 0.828 39 D CB -0.352 40.443 40.800 -0.008 0.000 1.008 39 D HN 0.360 nan 8.370 nan 0.000 0.493 40 T N -1.104 113.445 114.554 -0.008 0.000 2.855 40 T HA 0.091 4.441 4.350 -0.000 0.000 0.314 40 T C -1.429 173.267 174.700 -0.008 0.000 1.077 40 T CA -0.962 61.134 62.100 -0.007 0.000 1.095 40 T CB 1.392 70.257 68.868 -0.007 0.000 0.987 40 T HN -0.145 nan 8.240 nan 0.000 0.546 41 P HA -0.039 nan 4.420 nan 0.000 0.215 41 P C 1.644 178.939 177.300 -0.007 0.000 1.157 41 P CA 1.784 64.880 63.100 -0.006 0.000 0.868 41 P CB -0.359 31.338 31.700 -0.005 0.000 0.788 42 A N -0.231 122.585 122.820 -0.007 0.000 1.927 42 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 42 A C 2.135 179.712 177.584 -0.011 0.000 1.185 42 A CA 1.920 53.953 52.037 -0.008 0.000 0.639 42 A CB -1.566 17.430 19.000 -0.007 0.000 0.820 42 A HN 0.063 nan 8.150 nan 0.000 0.451 43 I N -0.855 119.708 120.570 -0.012 0.000 2.193 43 I HA -0.153 4.017 4.170 -0.000 0.000 0.240 43 I C 2.539 178.645 176.117 -0.018 0.000 1.084 43 I CA 1.357 62.647 61.300 -0.015 0.000 1.365 43 I CB -1.553 36.438 38.000 -0.015 0.000 1.064 43 I HN 0.343 nan 8.210 nan 0.000 0.410 44 R N 0.750 121.240 120.500 -0.016 0.000 2.113 44 R HA -0.194 4.146 4.340 -0.000 0.000 0.244 44 R C 2.396 178.684 176.300 -0.019 0.000 1.142 44 R CA 1.750 57.839 56.100 -0.017 0.000 0.953 44 R CB -0.904 29.388 30.300 -0.013 0.000 0.860 44 R HN 0.504 nan 8.270 nan 0.000 0.438 45 G N 0.230 109.021 108.800 -0.015 0.000 2.469 45 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.220 45 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.220 45 G C 1.055 175.944 174.900 -0.018 0.000 1.136 45 G CA 1.342 46.434 45.100 -0.013 0.000 0.759 45 G HN 0.420 nan 8.290 nan 0.000 0.562 46 N N -0.439 118.246 118.700 -0.024 0.000 2.220 46 N HA -0.021 4.719 4.740 -0.000 0.000 0.182 46 N C 2.277 177.754 175.510 -0.054 0.000 1.023 46 N CA 0.811 53.840 53.050 -0.034 0.000 0.856 46 N CB 0.015 38.483 38.487 -0.032 0.000 0.997 46 N HN 0.149 nan 8.380 nan 0.000 0.429 47 V N 2.153 122.037 119.914 -0.051 0.000 2.317 47 V HA -0.263 3.857 4.120 -0.000 0.000 0.251 47 V C 2.071 178.123 176.094 -0.070 0.000 1.065 47 V CA 1.625 63.887 62.300 -0.064 0.000 1.049 47 V CB -0.627 31.168 31.823 -0.047 0.000 0.651 47 V HN 0.320 nan 8.190 nan 0.000 0.450 48 E N 0.554 120.725 120.200 -0.047 0.000 2.070 48 E HA -0.285 4.065 4.350 -0.000 0.000 0.197 48 E C 2.219 178.792 176.600 -0.045 0.000 1.004 48 E CA 1.769 58.148 56.400 -0.035 0.000 0.805 48 E CB -0.332 29.358 29.700 -0.016 0.000 0.744 48 E HN 0.660 nan 8.360 nan 0.000 0.451 49 K N 1.007 121.379 120.400 -0.047 0.000 2.147 49 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 49 K C 1.679 178.220 176.600 -0.099 0.000 1.049 49 K CA 1.314 57.583 56.287 -0.030 0.000 0.936 49 K CB 0.254 32.742 32.500 -0.020 0.000 0.722 49 K HN 0.110 nan 8.250 nan 0.000 0.446 50 V N -2.850 116.922 119.914 -0.236 0.000 3.121 50 V HA 0.398 4.518 4.120 -0.000 0.000 0.344 50 V C 1.309 177.030 176.094 -0.621 0.000 1.390 50 V CA 0.251 62.224 62.300 -0.546 0.000 1.177 50 V CB 0.089 31.699 31.823 -0.356 0.000 1.163 50 V HN 0.162 nan 8.190 nan 0.000 0.484 51 A N 1.621 124.227 122.820 -0.356 0.000 2.148 51 A HA -0.240 4.080 4.320 -0.000 0.000 0.222 51 A C 1.754 179.231 177.584 -0.178 0.000 1.161 51 A CA 2.379 54.301 52.037 -0.191 0.000 0.662 51 A CB -0.903 18.061 19.000 -0.060 0.000 0.799 51 A HN 1.075 nan 8.150 nan 0.000 0.466 52 H N -2.874 116.155 119.070 -0.068 0.000 2.517 52 H HA 0.567 5.123 4.556 -0.000 0.000 0.282 52 H C 0.794 176.062 175.328 -0.099 0.000 1.023 52 H CA 0.246 56.258 56.048 -0.061 0.000 1.169 52 H CB -0.236 29.504 29.762 -0.037 0.000 1.454 52 H HN 0.368 nan 8.280 nan 0.000 0.556 53 L N 0.030 121.082 121.223 -0.285 0.000 3.039 53 L HA 0.287 4.627 4.340 -0.000 0.000 0.269 53 L C -0.224 176.565 176.870 -0.135 0.000 1.169 53 L CA -0.317 54.405 54.840 -0.196 0.000 0.986 53 L CB 0.974 42.841 42.059 -0.319 0.000 1.377 53 L HN 0.201 nan 8.230 nan 0.000 0.575 54 V N -2.537 117.296 119.914 -0.135 0.000 3.181 54 V HA 0.585 4.705 4.120 -0.000 0.000 0.314 54 V C -0.510 175.548 176.094 -0.059 0.000 1.173 54 V CA -0.941 61.303 62.300 -0.093 0.000 1.052 54 V CB 2.193 33.953 31.823 -0.107 0.000 1.123 54 V HN 0.089 nan 8.190 nan 0.000 0.454 55 R N 0.158 120.631 120.500 -0.045 0.000 2.545 55 R HA 0.636 4.976 4.340 -0.000 0.000 0.289 55 R C -1.317 174.966 176.300 -0.028 0.000 1.327 55 R CA -0.279 55.803 56.100 -0.030 0.000 1.040 55 R CB 1.832 32.120 30.300 -0.020 0.000 1.176 55 R HN 0.671 nan 8.270 nan 0.000 0.518 56 V N 2.199 122.095 119.914 -0.029 0.000 2.732 56 V HA 0.260 4.380 4.120 -0.000 0.000 0.297 56 V C -0.214 175.869 176.094 -0.018 0.000 1.060 56 V CA 0.148 62.433 62.300 -0.026 0.000 1.038 56 V CB 1.615 33.421 31.823 -0.028 0.000 1.003 56 V HN 0.743 nan 8.190 nan 0.000 0.481 57 E N 4.197 124.388 120.200 -0.016 0.000 2.334 57 E HA 0.391 4.741 4.350 -0.000 0.000 0.280 57 E C -1.257 175.336 176.600 -0.011 0.000 0.899 57 E CA -0.615 55.778 56.400 -0.012 0.000 0.813 57 E CB 1.803 31.496 29.700 -0.011 0.000 1.318 57 E HN 0.509 nan 8.360 nan 0.000 0.399 58 V N 2.514 122.422 119.914 -0.010 0.000 2.999 58 V HA 0.216 4.336 4.120 -0.000 0.000 0.307 58 V C 0.115 176.204 176.094 -0.008 0.000 1.084 58 V CA -0.259 62.036 62.300 -0.009 0.000 1.155 58 V CB 1.173 32.992 31.823 -0.007 0.000 0.975 58 V HN 0.493 nan 8.190 nan 0.000 0.490 59 V N 2.694 122.603 119.914 -0.007 0.000 2.610 59 V HA 0.797 4.917 4.120 -0.000 0.000 0.288 59 V C -0.090 176.001 176.094 -0.006 0.000 1.055 59 V CA 0.607 62.903 62.300 -0.006 0.000 0.902 59 V CB 1.043 32.862 31.823 -0.007 0.000 1.030 59 V HN 1.339 nan 8.190 nan 0.000 0.448 60 E N 0.000 120.197 120.200 -0.005 0.000 2.725 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 60 E CA 0.000 nan 56.400 nan 0.000 0.976 60 E CB 0.000 nan 29.700 nan 0.000 0.812 60 E HN 0.000 nan 8.360 nan 0.000 0.440