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 3ohk_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 -0.005 nan 4.420 nan 0.000 0.243 2 P C -0.791 176.505 177.300 -0.007 0.000 1.134 2 P CA 0.677 63.773 63.100 -0.006 0.000 1.109 2 P CB -0.284 31.412 31.700 -0.006 0.000 1.140 3 R N 2.183 122.678 120.500 -0.007 0.000 2.774 3 R HA 0.371 4.711 4.340 -0.000 0.000 0.269 3 R C 0.570 176.865 176.300 -0.010 0.000 1.068 3 R CA -0.535 55.559 56.100 -0.009 0.000 1.180 3 R CB 0.227 30.522 30.300 -0.008 0.000 1.077 3 R HN 0.399 nan 8.270 nan 0.000 0.513 4 L N 1.149 122.365 121.223 -0.012 0.000 2.325 4 L HA 0.400 4.740 4.340 -0.000 0.000 0.278 4 L C 0.021 176.882 176.870 -0.015 0.000 1.023 4 L CA -0.615 54.217 54.840 -0.014 0.000 0.811 4 L CB 1.522 43.571 42.059 -0.017 0.000 1.249 4 L HN 0.450 nan 8.230 nan 0.000 0.431 5 K N 2.633 123.024 120.400 -0.015 0.000 2.293 5 K HA 0.565 4.885 4.320 -0.000 0.000 0.267 5 K C -1.434 175.155 176.600 -0.019 0.000 1.010 5 K CA -0.501 55.777 56.287 -0.015 0.000 0.875 5 K CB 1.314 33.806 32.500 -0.012 0.000 1.106 5 K HN 0.365 nan 8.250 nan 0.000 0.450 6 V N 4.370 124.271 119.914 -0.022 0.000 2.448 6 V HA 0.400 4.520 4.120 -0.000 0.000 0.295 6 V C -0.514 175.564 176.094 -0.026 0.000 1.025 6 V CA -0.882 61.401 62.300 -0.028 0.000 0.859 6 V CB 1.459 33.262 31.823 -0.034 0.000 0.988 6 V HN 0.692 nan 8.190 nan 0.000 0.431 7 K N 4.365 124.749 120.400 -0.028 0.000 2.463 7 K HA 0.489 4.809 4.320 -0.000 0.000 0.255 7 K C -0.955 175.627 176.600 -0.030 0.000 0.942 7 K CA -0.731 55.542 56.287 -0.024 0.000 0.814 7 K CB 1.781 34.270 32.500 -0.018 0.000 1.122 7 K HN 0.680 nan 8.250 nan 0.000 0.425 8 L N 6.634 127.840 121.223 -0.029 0.000 2.530 8 L HA 0.034 4.374 4.340 -0.000 0.000 0.273 8 L C 0.855 177.712 176.870 -0.021 0.000 1.141 8 L CA 0.085 54.906 54.840 -0.032 0.000 0.905 8 L CB 0.718 42.761 42.059 -0.027 0.000 1.202 8 L HN 0.696 nan 8.230 nan 0.000 0.473 9 V N 1.580 121.481 119.914 -0.022 0.000 3.612 9 V HA 0.274 4.394 4.120 -0.000 0.000 0.268 9 V C 0.346 176.443 176.094 0.004 0.000 1.365 9 V CA -0.096 62.199 62.300 -0.008 0.000 1.044 9 V CB 0.209 32.027 31.823 -0.007 0.000 0.820 9 V HN 0.726 nan 8.190 nan 0.000 0.444 10 K N 1.423 121.823 120.400 0.001 0.000 2.545 10 K HA 0.521 4.841 4.320 -0.000 0.000 0.252 10 K C -0.154 176.470 176.600 0.039 0.000 0.948 10 K CA -0.085 56.220 56.287 0.030 0.000 0.827 10 K CB 1.864 34.393 32.500 0.048 0.000 1.128 10 K HN 0.244 nan 8.250 nan 0.000 0.429 11 S N 4.613 120.354 115.700 0.068 0.000 2.573 11 S HA 0.043 4.513 4.470 -0.000 0.000 0.297 11 S C -1.329 173.384 174.600 0.188 0.000 1.280 11 S CA -0.719 57.537 58.200 0.093 0.000 1.061 11 S CB 0.497 63.748 63.200 0.086 0.000 0.812 11 S HN 0.674 nan 8.310 nan 0.000 0.500 12 P HA 0.165 nan 4.420 nan 0.000 0.257 12 P C 0.019 177.511 177.300 0.320 0.000 1.241 12 P CA -0.203 63.079 63.100 0.303 0.000 0.816 12 P CB -0.124 31.648 31.700 0.119 0.000 1.150 13 I N 1.580 122.256 120.570 0.177 0.000 3.076 13 I HA 0.069 4.239 4.170 -0.000 0.000 0.287 13 I C 1.701 177.853 176.117 0.058 0.000 1.204 13 I CA 1.302 62.661 61.300 0.098 0.000 1.370 13 I CB -1.896 36.139 38.000 0.059 0.000 1.444 13 I HN 0.279 nan 8.210 nan 0.000 0.549 14 G N 5.182 113.995 108.800 0.022 0.000 2.296 14 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.188 14 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.188 14 G C -0.055 174.702 174.900 -0.239 0.000 1.000 14 G CA -0.637 44.386 45.100 -0.128 0.000 0.672 14 G HN 0.440 nan 8.290 nan 0.000 0.483 15 Y N 1.243 121.557 120.300 0.024 0.000 2.403 15 Y HA 0.576 5.126 4.550 -0.000 0.000 0.323 15 Y C -1.714 174.204 175.900 0.030 0.000 1.226 15 Y CA -2.183 55.937 58.100 0.033 0.000 1.235 15 Y CB 0.811 39.317 38.460 0.078 0.000 1.248 15 Y HN -0.059 nan 8.280 nan 0.000 0.489 16 P HA -0.033 nan 4.420 nan 0.000 0.269 16 P C 0.267 177.626 177.300 0.098 0.000 1.211 16 P CA -0.177 62.988 63.100 0.109 0.000 0.781 16 P CB 0.783 32.540 31.700 0.095 0.000 0.877 17 K N 2.032 122.470 120.400 0.063 0.000 2.015 17 K HA -0.203 4.117 4.320 -0.000 0.000 0.216 17 K C 1.509 178.136 176.600 0.045 0.000 1.052 17 K CA 2.180 58.495 56.287 0.048 0.000 0.937 17 K CB -1.386 31.134 32.500 0.033 0.000 0.719 17 K HN 0.658 nan 8.250 nan 0.000 0.446 18 D N 1.133 121.558 120.400 0.042 0.000 2.160 18 D HA -0.280 4.360 4.640 -0.000 0.000 0.189 18 D C 1.793 178.112 176.300 0.032 0.000 1.003 18 D CA 1.648 55.668 54.000 0.034 0.000 0.846 18 D CB -0.623 40.199 40.800 0.036 0.000 0.949 18 D HN 0.394 nan 8.370 nan 0.000 0.446 19 Q N 0.597 120.429 119.800 0.053 0.000 2.135 19 Q HA -0.101 4.239 4.340 -0.000 0.000 0.204 19 Q C 2.320 178.328 176.000 0.013 0.000 0.981 19 Q CA 1.157 56.978 55.803 0.031 0.000 0.856 19 Q CB -0.090 28.691 28.738 0.072 0.000 0.902 19 Q HN 0.418 nan 8.270 nan 0.000 0.425 20 K N 0.176 120.600 120.400 0.041 0.000 2.211 20 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 20 K C 2.014 178.621 176.600 0.012 0.000 1.050 20 K CA 0.908 57.213 56.287 0.030 0.000 0.945 20 K CB -0.019 32.509 32.500 0.046 0.000 0.732 20 K HN 0.134 nan 8.250 nan 0.000 0.451 21 A N 1.808 124.635 122.820 0.012 0.000 1.872 21 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 21 A C 2.440 180.021 177.584 -0.006 0.000 1.187 21 A CA 1.476 53.516 52.037 0.005 0.000 0.614 21 A CB -0.624 18.381 19.000 0.009 0.000 0.826 21 A HN 0.266 nan 8.150 nan 0.000 0.442 22 A N 0.236 123.048 122.820 -0.012 0.000 1.896 22 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 22 A C 2.173 179.738 177.584 -0.032 0.000 1.206 22 A CA 1.903 53.925 52.037 -0.026 0.000 0.647 22 A CB -0.929 18.046 19.000 -0.042 0.000 0.828 22 A HN 0.511 nan 8.150 nan 0.000 0.455 23 L N -1.054 120.148 121.223 -0.035 0.000 2.043 23 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 23 L C 2.633 179.491 176.870 -0.021 0.000 1.075 23 L CA 2.091 56.911 54.840 -0.034 0.000 0.752 23 L CB -0.475 41.564 42.059 -0.033 0.000 0.891 23 L HN 0.486 nan 8.230 nan 0.000 0.432 24 K N 0.284 120.677 120.400 -0.012 0.000 2.063 24 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 24 K C 2.098 178.692 176.600 -0.010 0.000 1.048 24 K CA 1.418 57.700 56.287 -0.008 0.000 0.928 24 K CB -0.135 32.363 32.500 -0.003 0.000 0.713 24 K HN 0.276 nan 8.250 nan 0.000 0.442 25 A N 0.615 123.428 122.820 -0.012 0.000 1.930 25 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 25 A C 1.952 179.526 177.584 -0.016 0.000 1.175 25 A CA 1.137 53.167 52.037 -0.013 0.000 0.627 25 A CB -0.491 18.501 19.000 -0.013 0.000 0.815 25 A HN 0.320 nan 8.150 nan 0.000 0.443 26 L N -1.007 120.203 121.223 -0.022 0.000 2.552 26 L HA 0.114 4.454 4.340 -0.000 0.000 0.227 26 L C 1.647 178.505 176.870 -0.020 0.000 1.146 26 L CA 0.535 55.360 54.840 -0.024 0.000 0.858 26 L CB -0.578 41.461 42.059 -0.034 0.000 0.969 26 L HN 0.590 nan 8.230 nan 0.000 0.451 27 G N 0.992 109.782 108.800 -0.016 0.000 2.176 27 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 27 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 27 G C 0.067 174.959 174.900 -0.014 0.000 1.024 27 G CA -0.190 44.902 45.100 -0.013 0.000 0.755 27 G HN 0.268 nan 8.290 nan 0.000 0.507 28 L N 0.187 121.400 121.223 -0.017 0.000 2.288 28 L HA 0.443 4.783 4.340 -0.000 0.000 0.283 28 L C 1.759 178.622 176.870 -0.013 0.000 1.072 28 L CA -0.792 54.037 54.840 -0.018 0.000 0.862 28 L CB 0.604 42.646 42.059 -0.028 0.000 1.245 28 L HN 0.213 nan 8.230 nan 0.000 0.432 29 R N 2.081 122.576 120.500 -0.008 0.000 2.033 29 R HA 0.187 4.527 4.340 -0.000 0.000 0.219 29 R C 0.353 176.653 176.300 -0.001 0.000 1.223 29 R CA 0.195 56.293 56.100 -0.003 0.000 0.971 29 R CB 0.095 30.394 30.300 -0.002 0.000 0.855 29 R HN 0.502 nan 8.270 nan 0.000 0.452 30 R N 1.384 121.884 120.500 -0.001 0.000 2.560 30 R HA 0.269 4.609 4.340 -0.000 0.000 0.270 30 R C 0.201 176.501 176.300 -0.000 0.000 1.074 30 R CA -0.549 55.551 56.100 0.001 0.000 1.140 30 R CB 0.594 30.894 30.300 0.001 0.000 1.073 30 R HN 0.067 nan 8.270 nan 0.000 0.527 31 L N 2.043 123.268 121.223 0.003 0.000 2.476 31 L HA -0.064 4.276 4.340 -0.000 0.000 0.264 31 L C 0.514 177.384 176.870 -0.000 0.000 1.224 31 L CA 0.309 55.151 54.840 0.002 0.000 0.821 31 L CB 0.380 42.445 42.059 0.009 0.000 1.101 31 L HN 0.744 nan 8.230 nan 0.000 0.488 32 Q N -0.176 119.623 119.800 -0.002 0.000 2.452 32 Q HA -0.259 4.081 4.340 -0.000 0.000 0.248 32 Q C -0.072 175.925 176.000 -0.006 0.000 0.874 32 Q CA 1.029 56.830 55.803 -0.003 0.000 1.208 32 Q CB -1.516 27.222 28.738 -0.000 0.000 1.569 32 Q HN 0.716 nan 8.270 nan 0.000 0.579 33 Q N 0.759 120.554 119.800 -0.008 0.000 2.279 33 Q HA 0.282 4.622 4.340 -0.000 0.000 0.256 33 Q C -0.629 175.363 176.000 -0.012 0.000 0.937 33 Q CA 0.027 55.825 55.803 -0.009 0.000 0.933 33 Q CB 0.714 29.447 28.738 -0.009 0.000 1.189 33 Q HN 0.148 nan 8.270 nan 0.000 0.417 34 E N 3.650 123.844 120.200 -0.011 0.000 2.197 34 E HA 0.355 4.705 4.350 -0.000 0.000 0.281 34 E C -0.858 175.735 176.600 -0.012 0.000 0.995 34 E CA -0.373 56.020 56.400 -0.012 0.000 0.808 34 E CB 1.533 31.227 29.700 -0.010 0.000 1.093 34 E HN 0.367 nan 8.360 nan 0.000 0.394 35 R N 1.524 122.015 120.500 -0.015 0.000 2.628 35 R HA 0.336 4.676 4.340 -0.000 0.000 0.288 35 R C -1.263 175.028 176.300 -0.015 0.000 0.980 35 R CA -0.706 55.386 56.100 -0.014 0.000 0.891 35 R CB 1.703 31.994 30.300 -0.016 0.000 1.188 35 R HN 0.376 nan 8.270 nan 0.000 0.450 36 V N 2.797 122.704 119.914 -0.012 0.000 2.328 36 V HA 0.578 4.698 4.120 -0.000 0.000 0.278 36 V C -0.575 175.513 176.094 -0.011 0.000 1.021 36 V CA -0.705 61.588 62.300 -0.012 0.000 0.838 36 V CB 0.976 32.793 31.823 -0.010 0.000 0.999 36 V HN 0.524 nan 8.190 nan 0.000 0.447 37 L N 2.242 123.458 121.223 -0.013 0.000 2.354 37 L HA 0.652 4.992 4.340 -0.000 0.000 0.269 37 L C 0.182 177.045 176.870 -0.011 0.000 1.005 37 L CA -0.955 53.877 54.840 -0.012 0.000 0.819 37 L CB 2.033 44.083 42.059 -0.015 0.000 1.311 37 L HN 0.541 nan 8.230 nan 0.000 0.423 38 E N 1.345 121.539 120.200 -0.010 0.000 2.529 38 E HA -0.116 4.234 4.350 -0.000 0.000 0.259 38 E C -0.623 175.971 176.600 -0.010 0.000 0.966 38 E CA 0.345 56.740 56.400 -0.009 0.000 0.937 38 E CB 0.291 29.986 29.700 -0.008 0.000 0.923 38 E HN 0.335 nan 8.360 nan 0.000 0.468 39 D N 2.989 123.383 120.400 -0.009 0.000 2.402 39 D HA 0.107 4.747 4.640 -0.000 0.000 0.235 39 D C -0.957 175.337 176.300 -0.009 0.000 1.226 39 D CA -0.065 53.929 54.000 -0.010 0.000 0.918 39 D CB -0.055 40.739 40.800 -0.010 0.000 1.043 39 D HN 0.349 nan 8.370 nan 0.000 0.506 40 T N 0.963 115.512 114.554 -0.010 0.000 2.906 40 T HA 0.504 4.854 4.350 -0.000 0.000 0.295 40 T C -2.107 172.588 174.700 -0.009 0.000 1.061 40 T CA -1.921 60.174 62.100 -0.008 0.000 1.000 40 T CB 2.069 70.933 68.868 -0.007 0.000 1.103 40 T HN -0.124 nan 8.240 nan 0.000 0.486 41 P HA -0.081 nan 4.420 nan 0.000 0.216 41 P C 1.711 179.005 177.300 -0.009 0.000 1.153 41 P CA 1.918 65.013 63.100 -0.008 0.000 0.858 41 P CB -0.276 31.421 31.700 -0.006 0.000 0.789 42 A N 0.270 123.085 122.820 -0.008 0.000 1.852 42 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 42 A C 2.158 179.735 177.584 -0.012 0.000 1.215 42 A CA 2.300 54.332 52.037 -0.009 0.000 0.641 42 A CB -1.769 17.226 19.000 -0.008 0.000 0.838 42 A HN 0.037 nan 8.150 nan 0.000 0.450 43 I N -0.532 120.031 120.570 -0.013 0.000 2.194 43 I HA -0.253 3.917 4.170 -0.000 0.000 0.246 43 I C 2.601 178.706 176.117 -0.020 0.000 1.093 43 I CA 1.802 63.093 61.300 -0.016 0.000 1.355 43 I CB -1.511 36.480 38.000 -0.015 0.000 1.046 43 I HN 0.378 nan 8.210 nan 0.000 0.413 44 R N 0.601 121.090 120.500 -0.017 0.000 2.080 44 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 44 R C 2.484 178.770 176.300 -0.022 0.000 1.137 44 R CA 1.689 57.778 56.100 -0.019 0.000 0.943 44 R CB -0.826 29.465 30.300 -0.014 0.000 0.846 44 R HN 0.492 nan 8.270 nan 0.000 0.431 45 G N 0.378 109.167 108.800 -0.018 0.000 2.469 45 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.219 45 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.219 45 G C 1.055 175.940 174.900 -0.024 0.000 1.150 45 G CA 1.326 46.416 45.100 -0.017 0.000 0.763 45 G HN 0.414 nan 8.290 nan 0.000 0.561 46 N N -0.232 118.451 118.700 -0.029 0.000 2.092 46 N HA -0.075 4.665 4.740 -0.000 0.000 0.189 46 N C 2.335 177.809 175.510 -0.060 0.000 1.040 46 N CA 1.221 54.247 53.050 -0.040 0.000 0.845 46 N CB -0.140 38.326 38.487 -0.035 0.000 1.017 46 N HN 0.155 nan 8.380 nan 0.000 0.426 47 V N 2.162 122.043 119.914 -0.056 0.000 2.277 47 V HA -0.294 3.826 4.120 -0.000 0.000 0.253 47 V C 2.110 178.158 176.094 -0.076 0.000 1.067 47 V CA 1.722 63.981 62.300 -0.067 0.000 1.047 47 V CB -0.711 31.082 31.823 -0.049 0.000 0.649 47 V HN 0.334 nan 8.190 nan 0.000 0.447 48 E N 0.374 120.541 120.200 -0.054 0.000 2.070 48 E HA -0.288 4.062 4.350 -0.000 0.000 0.197 48 E C 2.226 178.789 176.600 -0.063 0.000 1.004 48 E CA 1.831 58.203 56.400 -0.046 0.000 0.805 48 E CB -0.344 29.341 29.700 -0.025 0.000 0.744 48 E HN 0.677 nan 8.360 nan 0.000 0.451 49 K N 0.957 121.318 120.400 -0.064 0.000 2.097 49 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 49 K C 1.751 178.263 176.600 -0.148 0.000 1.049 49 K CA 1.464 57.715 56.287 -0.059 0.000 0.933 49 K CB 0.186 32.662 32.500 -0.040 0.000 0.717 49 K HN 0.108 nan 8.250 nan 0.000 0.442 50 V N -2.327 117.438 119.914 -0.249 0.000 3.249 50 V HA 0.365 4.485 4.120 -0.000 0.000 0.338 50 V C 1.453 177.194 176.094 -0.589 0.000 1.363 50 V CA 0.302 62.298 62.300 -0.508 0.000 1.205 50 V CB -0.166 31.462 31.823 -0.324 0.000 1.164 50 V HN 0.214 nan 8.190 nan 0.000 0.458 51 A N 2.087 124.680 122.820 -0.377 0.000 1.954 51 A HA -0.305 4.015 4.320 -0.000 0.000 0.222 51 A C 1.957 179.409 177.584 -0.219 0.000 1.199 51 A CA 2.825 54.735 52.037 -0.212 0.000 0.657 51 A CB -1.045 17.907 19.000 -0.081 0.000 0.823 51 A HN 1.037 nan 8.150 nan 0.000 0.463 52 H N -1.539 117.477 119.070 -0.090 0.000 2.559 52 H HA 0.328 4.884 4.556 -0.000 0.000 0.273 52 H C 1.088 176.345 175.328 -0.118 0.000 1.000 52 H CA 1.070 57.063 56.048 -0.090 0.000 1.195 52 H CB -0.401 29.311 29.762 -0.084 0.000 1.368 52 H HN 0.446 nan 8.280 nan 0.000 0.592 53 L N -0.127 120.952 121.223 -0.240 0.000 2.858 53 L HA 0.355 4.695 4.340 -0.000 0.000 0.251 53 L C -0.374 176.433 176.870 -0.105 0.000 1.149 53 L CA -0.299 54.450 54.840 -0.152 0.000 0.955 53 L CB 0.889 42.804 42.059 -0.239 0.000 1.289 53 L HN 0.068 nan 8.230 nan 0.000 0.542 54 V N -0.298 119.551 119.914 -0.109 0.000 3.102 54 V HA 0.489 4.609 4.120 -0.000 0.000 0.312 54 V C -0.477 175.586 176.094 -0.051 0.000 1.135 54 V CA -0.752 61.501 62.300 -0.078 0.000 1.022 54 V CB 2.809 34.574 31.823 -0.096 0.000 1.056 54 V HN 0.112 nan 8.190 nan 0.000 0.436 55 R N 0.931 121.408 120.500 -0.038 0.000 2.480 55 R HA 0.736 5.076 4.340 -0.000 0.000 0.306 55 R C -1.629 174.655 176.300 -0.027 0.000 0.958 55 R CA -0.530 55.554 56.100 -0.027 0.000 0.861 55 R CB 2.140 32.430 30.300 -0.017 0.000 1.171 55 R HN 0.484 nan 8.270 nan 0.000 0.445 56 V N 2.137 122.036 119.914 -0.026 0.000 2.513 56 V HA 0.367 4.487 4.120 -0.000 0.000 0.299 56 V C -0.119 175.965 176.094 -0.017 0.000 1.035 56 V CA -0.736 61.550 62.300 -0.023 0.000 0.889 56 V CB 1.843 33.650 31.823 -0.027 0.000 0.988 56 V HN 0.747 nan 8.190 nan 0.000 0.440 57 E N 2.817 123.007 120.200 -0.015 0.000 2.234 57 E HA 0.604 4.954 4.350 -0.000 0.000 0.266 57 E C -1.253 175.341 176.600 -0.011 0.000 0.877 57 E CA -0.592 55.801 56.400 -0.012 0.000 0.758 57 E CB 2.171 31.865 29.700 -0.010 0.000 1.170 57 E HN 0.510 nan 8.360 nan 0.000 0.415 58 V N 2.753 122.662 119.914 -0.009 0.000 2.881 58 V HA 0.343 4.463 4.120 -0.000 0.000 0.303 58 V C -0.075 176.014 176.094 -0.008 0.000 1.070 58 V CA -0.573 61.722 62.300 -0.009 0.000 1.074 58 V CB 1.378 33.196 31.823 -0.008 0.000 1.012 58 V HN 0.529 nan 8.190 nan 0.000 0.482 59 V N 2.267 122.176 119.914 -0.007 0.000 2.675 59 V HA 0.769 4.889 4.120 -0.000 0.000 0.266 59 V C -0.097 175.994 176.094 -0.006 0.000 0.974 59 V CA 0.621 62.917 62.300 -0.006 0.000 0.890 59 V CB 0.612 32.431 31.823 -0.007 0.000 1.055 59 V HN 1.313 nan 8.190 nan 0.000 0.477 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