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 1vsa_1_X 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 0.000 176.298 176.300 -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 0.175 nan 4.420 nan 0.000 0.264 2 P C -0.709 176.589 177.300 -0.004 0.000 1.537 2 P CA -0.001 63.097 63.100 -0.003 0.000 1.189 2 P CB 0.023 31.721 31.700 -0.003 0.000 1.687 3 R N 2.768 123.266 120.500 -0.004 0.000 2.239 3 R HA 0.403 4.743 4.340 -0.000 0.000 0.332 3 R C -0.272 176.024 176.300 -0.006 0.000 0.988 3 R CA -0.987 55.109 56.100 -0.005 0.000 0.859 3 R CB 0.185 30.482 30.300 -0.005 0.000 1.148 3 R HN 0.346 nan 8.270 nan 0.000 0.482 4 L N 1.843 123.062 121.223 -0.007 0.000 2.307 4 L HA 0.432 4.772 4.340 -0.000 0.000 0.282 4 L C -0.020 176.845 176.870 -0.009 0.000 1.051 4 L CA -0.299 54.536 54.840 -0.007 0.000 0.804 4 L CB 1.041 43.096 42.059 -0.008 0.000 1.197 4 L HN 0.459 nan 8.230 nan 0.000 0.431 5 K N 4.207 124.601 120.400 -0.009 0.000 2.378 5 K HA 0.351 4.671 4.320 -0.000 0.000 0.288 5 K C -1.391 175.201 176.600 -0.013 0.000 1.057 5 K CA -0.154 56.127 56.287 -0.010 0.000 0.971 5 K CB 0.374 32.869 32.500 -0.009 0.000 0.975 5 K HN 0.583 nan 8.250 nan 0.000 0.475 6 V N 6.528 126.432 119.914 -0.016 0.000 2.467 6 V HA 0.108 4.228 4.120 -0.000 0.000 0.260 6 V C -0.726 175.353 176.094 -0.025 0.000 0.963 6 V CA -0.811 61.477 62.300 -0.021 0.000 0.856 6 V CB 0.867 32.676 31.823 -0.023 0.000 1.087 6 V HN 0.761 nan 8.190 nan 0.000 0.467 7 K N 3.979 124.366 120.400 -0.023 0.000 2.081 7 K HA 0.184 4.504 4.320 -0.000 0.000 0.230 7 K C 1.119 177.698 176.600 -0.035 0.000 1.199 7 K CA -0.165 56.106 56.287 -0.025 0.000 1.130 7 K CB 0.086 32.575 32.500 -0.020 0.000 1.386 7 K HN 0.593 nan 8.250 nan 0.000 0.280 8 L N 0.972 122.169 121.223 -0.044 0.000 1.998 8 L HA -0.292 4.048 4.340 -0.000 0.000 0.244 8 L C 1.533 178.365 176.870 -0.063 0.000 1.083 8 L CA 1.603 56.405 54.840 -0.064 0.000 0.866 8 L CB -1.285 40.731 42.059 -0.072 0.000 0.918 8 L HN 0.408 nan 8.230 nan 0.000 0.426 9 V N -6.744 113.132 119.914 -0.063 0.000 0.692 9 V HA -0.167 3.953 4.120 -0.000 0.000 0.129 9 V C 0.543 176.605 176.094 -0.053 0.000 2.818 9 V CA 0.871 63.142 62.300 -0.049 0.000 3.784 9 V CB -1.986 29.817 31.823 -0.034 0.000 1.152 9 V HN 0.789 nan 8.190 nan 0.000 1.178 10 K N 1.546 121.894 120.400 -0.088 0.000 2.520 10 K HA 0.775 5.095 4.320 -0.000 0.000 0.256 10 K C 0.603 177.164 176.600 -0.065 0.000 1.033 10 K CA 0.348 56.586 56.287 -0.082 0.000 1.007 10 K CB 0.980 33.403 32.500 -0.128 0.000 1.330 10 K HN 0.542 nan 8.250 nan 0.000 0.507 11 S N 0.360 116.049 115.700 -0.018 0.000 2.614 11 S HA 0.292 4.762 4.470 -0.000 0.000 0.265 11 S C -1.693 172.939 174.600 0.054 0.000 1.303 11 S CA -1.058 57.171 58.200 0.048 0.000 1.000 11 S CB 0.288 63.565 63.200 0.128 0.000 0.935 11 S HN 0.429 nan 8.310 nan 0.000 0.551 12 P HA 0.290 nan 4.420 nan 0.000 0.211 12 P C 0.091 177.577 177.300 0.309 0.000 1.028 12 P CA -0.122 63.070 63.100 0.153 0.000 1.063 12 P CB -0.286 31.460 31.700 0.076 0.000 0.867 13 I N -0.217 120.471 120.570 0.198 0.000 2.752 13 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 13 I C 1.082 177.248 176.117 0.080 0.000 1.197 13 I CA 1.300 62.680 61.300 0.133 0.000 1.432 13 I CB -0.977 37.061 38.000 0.064 0.000 1.359 13 I HN 0.487 nan 8.210 nan 0.000 0.571 14 G N 4.607 113.386 108.800 -0.035 0.000 2.316 14 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.203 14 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.203 14 G C -0.119 174.525 174.900 -0.428 0.000 0.999 14 G CA -0.054 44.863 45.100 -0.304 0.000 0.649 14 G HN 0.728 nan 8.290 nan 0.000 0.489 15 Y N 1.500 121.812 120.300 0.020 0.000 2.732 15 Y HA 0.771 5.321 4.550 -0.000 0.000 0.327 15 Y C -1.781 174.128 175.900 0.016 0.000 1.162 15 Y CA -2.118 55.991 58.100 0.015 0.000 1.238 15 Y CB 0.066 38.542 38.460 0.026 0.000 1.443 15 Y HN 0.072 nan 8.280 nan 0.000 0.584 16 P HA 0.204 nan 4.420 nan 0.000 0.290 16 P C 0.231 177.583 177.300 0.087 0.000 1.283 16 P CA -0.639 62.526 63.100 0.107 0.000 0.869 16 P CB 2.143 33.890 31.700 0.080 0.000 1.100 17 K N 1.529 121.964 120.400 0.058 0.000 2.044 17 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 17 K C 1.299 177.920 176.600 0.035 0.000 1.049 17 K CA 1.921 58.234 56.287 0.043 0.000 0.927 17 K CB -0.781 31.737 32.500 0.031 0.000 0.713 17 K HN 0.517 nan 8.250 nan 0.000 0.443 18 D N 0.699 121.118 120.400 0.032 0.000 2.137 18 D HA -0.233 4.407 4.640 -0.000 0.000 0.189 18 D C 1.826 178.140 176.300 0.023 0.000 0.998 18 D CA 1.760 55.775 54.000 0.024 0.000 0.839 18 D CB -0.077 40.737 40.800 0.022 0.000 0.962 18 D HN 0.369 nan 8.370 nan 0.000 0.446 19 Q N 0.056 119.874 119.800 0.030 0.000 2.103 19 Q HA -0.256 4.084 4.340 -0.000 0.000 0.213 19 Q C 2.384 178.393 176.000 0.016 0.000 1.008 19 Q CA 2.117 57.935 55.803 0.025 0.000 0.879 19 Q CB -0.227 28.530 28.738 0.032 0.000 0.946 19 Q HN 0.425 nan 8.270 nan 0.000 0.413 20 K N 0.214 120.627 120.400 0.022 0.000 2.057 20 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 20 K C 2.102 178.707 176.600 0.008 0.000 1.049 20 K CA 1.101 57.396 56.287 0.014 0.000 0.931 20 K CB -0.259 32.257 32.500 0.027 0.000 0.714 20 K HN 0.188 nan 8.250 nan 0.000 0.440 21 A N 1.684 124.510 122.820 0.011 0.000 2.131 21 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 21 A C 2.293 179.879 177.584 0.002 0.000 1.158 21 A CA 1.657 53.699 52.037 0.007 0.000 0.665 21 A CB -0.625 18.381 19.000 0.009 0.000 0.795 21 A HN 0.361 nan 8.150 nan 0.000 0.460 22 A N -0.164 122.656 122.820 0.001 0.000 2.066 22 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 22 A C 1.961 179.540 177.584 -0.010 0.000 1.157 22 A CA 1.260 53.294 52.037 -0.004 0.000 0.670 22 A CB -0.512 18.485 19.000 -0.004 0.000 0.804 22 A HN 0.688 nan 8.150 nan 0.000 0.453 23 L N -2.960 118.257 121.223 -0.011 0.000 2.354 23 L HA 0.199 4.539 4.340 -0.000 0.000 0.212 23 L C 1.956 178.820 176.870 -0.011 0.000 1.091 23 L CA 0.859 55.689 54.840 -0.017 0.000 0.828 23 L CB -0.311 41.735 42.059 -0.022 0.000 0.973 23 L HN 0.023 nan 8.230 nan 0.000 0.461 24 K N 1.107 121.503 120.400 -0.006 0.000 2.305 24 K HA 0.188 4.508 4.320 -0.000 0.000 0.199 24 K C 2.246 178.844 176.600 -0.004 0.000 1.047 24 K CA 0.868 57.153 56.287 -0.003 0.000 0.976 24 K CB -0.011 32.489 32.500 0.000 0.000 0.765 24 K HN 0.316 nan 8.250 nan 0.000 0.474 25 A N 1.142 123.960 122.820 -0.004 0.000 1.930 25 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 25 A C 1.975 179.555 177.584 -0.006 0.000 1.176 25 A CA 0.913 52.948 52.037 -0.004 0.000 0.632 25 A CB -0.423 18.575 19.000 -0.003 0.000 0.819 25 A HN 0.126 nan 8.150 nan 0.000 0.445 26 L N -1.062 120.156 121.223 -0.009 0.000 2.291 26 L HA 0.067 4.407 4.340 -0.000 0.000 0.214 26 L C 1.848 178.711 176.870 -0.011 0.000 1.120 26 L CA 0.674 55.507 54.840 -0.012 0.000 0.799 26 L CB -0.611 41.438 42.059 -0.017 0.000 0.925 26 L HN 0.571 nan 8.230 nan 0.000 0.446 27 G N 0.356 109.150 108.800 -0.009 0.000 2.179 27 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 27 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 27 G C 0.190 175.084 174.900 -0.011 0.000 1.010 27 G CA -0.259 44.836 45.100 -0.008 0.000 0.736 27 G HN 0.129 nan 8.290 nan 0.000 0.513 28 L N 0.470 121.684 121.223 -0.014 0.000 2.312 28 L HA 0.476 4.816 4.340 -0.000 0.000 0.287 28 L C 0.621 177.482 176.870 -0.016 0.000 1.091 28 L CA 0.173 55.003 54.840 -0.017 0.000 0.846 28 L CB 0.777 42.821 42.059 -0.025 0.000 1.219 28 L HN 0.171 nan 8.230 nan 0.000 0.439 29 R N 4.202 124.695 120.500 -0.012 0.000 2.371 29 R HA 0.596 4.936 4.340 -0.000 0.000 0.312 29 R C -0.679 175.615 176.300 -0.010 0.000 0.980 29 R CA -0.513 55.581 56.100 -0.010 0.000 0.867 29 R CB 1.095 31.391 30.300 -0.006 0.000 1.163 29 R HN 0.576 nan 8.270 nan 0.000 0.492 30 R N 2.875 123.368 120.500 -0.011 0.000 7.734 30 R HA -0.039 4.301 4.340 -0.000 0.000 0.253 30 R C -1.661 174.631 176.300 -0.015 0.000 0.827 30 R CA -0.605 55.488 56.100 -0.011 0.000 1.919 30 R CB -0.066 30.228 30.300 -0.011 0.000 1.153 30 R HN 0.348 nan 8.270 nan 0.000 0.927 31 L N 5.669 126.885 121.223 -0.012 0.000 2.615 31 L HA 0.051 4.391 4.340 -0.000 0.000 0.271 31 L C 0.770 177.630 176.870 -0.017 0.000 1.183 31 L CA 1.302 56.133 54.840 -0.015 0.000 0.933 31 L CB -0.306 41.748 42.059 -0.009 0.000 1.199 31 L HN 0.957 nan 8.230 nan 0.000 0.487 32 Q N 0.562 120.347 119.800 -0.025 0.000 2.463 32 Q HA -0.139 4.201 4.340 -0.000 0.000 0.277 32 Q C 0.050 176.036 176.000 -0.023 0.000 0.966 32 Q CA 0.292 56.081 55.803 -0.024 0.000 1.025 32 Q CB -0.751 27.977 28.738 -0.017 0.000 1.235 32 Q HN 0.689 nan 8.270 nan 0.000 0.582 33 Q N 1.581 121.365 119.800 -0.025 0.000 2.296 33 Q HA 0.108 4.448 4.340 -0.000 0.000 0.262 33 Q C -0.238 175.748 176.000 -0.023 0.000 0.981 33 Q CA 0.529 56.319 55.803 -0.022 0.000 0.905 33 Q CB 0.894 29.620 28.738 -0.021 0.000 1.186 33 Q HN 0.282 nan 8.270 nan 0.000 0.399 34 E N 4.895 125.083 120.200 -0.019 0.000 1.986 34 E HA 0.114 4.464 4.350 -0.000 0.000 0.264 34 E C -0.781 175.809 176.600 -0.016 0.000 1.023 34 E CA -0.546 55.844 56.400 -0.018 0.000 0.834 34 E CB 0.352 30.043 29.700 -0.015 0.000 1.111 34 E HN 0.215 nan 8.360 nan 0.000 0.417 35 R N 2.631 123.121 120.500 -0.017 0.000 2.229 35 R HA 0.190 4.530 4.340 -0.000 0.000 0.328 35 R C -0.332 175.960 176.300 -0.013 0.000 1.009 35 R CA -0.633 55.459 56.100 -0.015 0.000 0.864 35 R CB 1.225 31.516 30.300 -0.016 0.000 1.085 35 R HN 0.388 nan 8.270 nan 0.000 0.453 36 V N 3.249 123.157 119.914 -0.011 0.000 2.218 36 V HA 0.423 4.543 4.120 -0.000 0.000 0.261 36 V C 0.081 176.170 176.094 -0.008 0.000 1.142 36 V CA -0.563 61.731 62.300 -0.010 0.000 0.965 36 V CB 0.390 32.208 31.823 -0.008 0.000 1.190 36 V HN 0.331 nan 8.190 nan 0.000 0.478 37 L N 1.801 123.019 121.223 -0.009 0.000 2.235 37 L HA 0.604 4.944 4.340 -0.000 0.000 0.260 37 L C 0.678 177.544 176.870 -0.007 0.000 1.025 37 L CA -0.636 54.199 54.840 -0.008 0.000 0.836 37 L CB 2.003 44.057 42.059 -0.008 0.000 1.395 37 L HN 0.824 nan 8.230 nan 0.000 0.443 38 E N 0.725 120.921 120.200 -0.006 0.000 2.604 38 E HA -0.135 4.215 4.350 -0.000 0.000 0.267 38 E C -1.095 175.502 176.600 -0.005 0.000 0.970 38 E CA 0.259 56.656 56.400 -0.005 0.000 0.956 38 E CB 0.460 30.158 29.700 -0.004 0.000 0.939 38 E HN 0.312 nan 8.360 nan 0.000 0.465 39 D N 4.468 124.865 120.400 -0.004 0.000 2.473 39 D HA 0.224 4.864 4.640 -0.000 0.000 0.226 39 D C -0.695 175.603 176.300 -0.003 0.000 1.089 39 D CA -0.172 53.825 54.000 -0.004 0.000 0.883 39 D CB 1.151 41.949 40.800 -0.004 0.000 1.029 39 D HN 0.464 nan 8.370 nan 0.000 0.517 40 T N -1.549 113.003 114.554 -0.003 0.000 2.802 40 T HA 0.356 4.706 4.350 -0.000 0.000 0.311 40 T C -2.473 172.226 174.700 -0.002 0.000 1.405 40 T CA -1.656 60.443 62.100 -0.002 0.000 1.016 40 T CB 2.132 70.999 68.868 -0.002 0.000 1.352 40 T HN -0.230 nan 8.240 nan 0.000 0.498 41 P HA -0.204 nan 4.420 nan 0.000 0.212 41 P C 1.835 179.134 177.300 -0.001 0.000 1.174 41 P CA 2.557 65.657 63.100 -0.001 0.000 0.934 41 P CB -0.430 31.270 31.700 -0.000 0.000 0.791 42 A N -1.100 121.720 122.820 -0.001 0.000 1.927 42 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 42 A C 2.052 179.636 177.584 -0.001 0.000 1.185 42 A CA 2.360 54.397 52.037 -0.001 0.000 0.639 42 A CB -1.832 17.168 19.000 -0.001 0.000 0.820 42 A HN 0.095 nan 8.150 nan 0.000 0.451 43 I N -0.278 120.290 120.570 -0.002 0.000 2.118 43 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 43 I C 2.403 178.518 176.117 -0.004 0.000 1.070 43 I CA 1.691 62.988 61.300 -0.004 0.000 1.327 43 I CB -1.035 36.962 38.000 -0.004 0.000 1.034 43 I HN 0.210 nan 8.210 nan 0.000 0.405 44 R N 1.140 121.639 120.500 -0.003 0.000 2.223 44 R HA -0.204 4.136 4.340 -0.000 0.000 0.229 44 R C 2.392 178.692 176.300 -0.001 0.000 1.105 44 R CA 1.833 57.932 56.100 -0.002 0.000 0.880 44 R CB -1.950 28.349 30.300 -0.000 0.000 0.853 44 R HN 0.445 nan 8.270 nan 0.000 0.429 45 G N 1.784 110.584 108.800 0.001 0.000 2.759 45 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.224 45 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.224 45 G C 1.186 176.087 174.900 0.002 0.000 1.173 45 G CA 1.738 46.840 45.100 0.002 0.000 0.770 45 G HN 0.404 nan 8.290 nan 0.000 0.626 46 N N 0.648 119.348 118.700 -0.000 0.000 2.007 46 N HA -0.160 4.580 4.740 -0.000 0.000 0.197 46 N C 2.344 177.850 175.510 -0.006 0.000 1.050 46 N CA 1.965 55.013 53.050 -0.003 0.000 0.856 46 N CB -1.102 37.381 38.487 -0.006 0.000 1.050 46 N HN 0.247 nan 8.380 nan 0.000 0.423 47 V N 2.811 122.720 119.914 -0.009 0.000 2.277 47 V HA -0.275 3.845 4.120 -0.000 0.000 0.253 47 V C 2.412 178.503 176.094 -0.004 0.000 1.067 47 V CA 1.833 64.126 62.300 -0.012 0.000 1.047 47 V CB -0.658 31.159 31.823 -0.010 0.000 0.649 47 V HN 0.296 nan 8.190 nan 0.000 0.447 48 E N 0.386 120.587 120.200 0.002 0.000 2.072 48 E HA -0.343 4.007 4.350 -0.000 0.000 0.218 48 E C 2.148 178.762 176.600 0.024 0.000 1.051 48 E CA 2.160 58.566 56.400 0.010 0.000 0.880 48 E CB -0.473 29.233 29.700 0.009 0.000 0.783 48 E HN 0.497 nan 8.360 nan 0.000 0.473 49 K N 1.132 121.549 120.400 0.029 0.000 2.439 49 K HA -0.065 4.255 4.320 -0.000 0.000 0.197 49 K C 2.001 178.675 176.600 0.123 0.000 1.041 49 K CA 0.591 56.916 56.287 0.064 0.000 0.970 49 K CB -0.133 32.393 32.500 0.044 0.000 0.773 49 K HN 0.168 nan 8.250 nan 0.000 0.479 50 V N -2.318 117.609 119.914 0.021 0.000 2.759 50 V HA -0.038 4.082 4.120 -0.000 0.000 0.256 50 V C 1.944 177.984 176.094 -0.090 0.000 1.080 50 V CA 1.338 63.585 62.300 -0.089 0.000 1.101 50 V CB -0.886 30.884 31.823 -0.088 0.000 0.698 50 V HN 0.211 nan 8.190 nan 0.000 0.477 51 A N 2.183 125.019 122.820 0.027 0.000 1.935 51 A HA -0.359 3.961 4.320 -0.000 0.000 0.224 51 A C 1.965 179.571 177.584 0.037 0.000 1.324 51 A CA 2.622 54.682 52.037 0.039 0.000 0.686 51 A CB -1.670 17.370 19.000 0.067 0.000 0.837 51 A HN 1.119 nan 8.150 nan 0.000 0.481 52 H N -0.409 118.627 119.070 -0.056 0.000 3.262 52 H HA 0.382 4.938 4.556 -0.000 0.000 0.270 52 H C 0.479 175.770 175.328 -0.061 0.000 1.431 52 H CA 0.756 56.772 56.048 -0.054 0.000 1.237 52 H CB -0.884 28.837 29.762 -0.068 0.000 1.443 52 H HN 0.775 nan 8.280 nan 0.000 0.609 53 L N -2.957 118.126 121.223 -0.234 0.000 4.483 53 L HA 0.177 4.517 4.340 -0.000 0.000 0.473 53 L C -0.213 176.577 176.870 -0.133 0.000 0.848 53 L CA -0.114 54.587 54.840 -0.232 0.000 1.991 53 L CB -0.228 41.595 42.059 -0.394 0.000 2.326 53 L HN 0.024 nan 8.230 nan 0.000 0.589 54 V N 0.006 119.857 119.914 -0.105 0.000 3.336 54 V HA 0.815 4.935 4.120 -0.000 0.000 0.314 54 V C 0.000 176.069 176.094 -0.043 0.000 1.088 54 V CA -0.532 61.727 62.300 -0.069 0.000 1.033 54 V CB 1.480 33.266 31.823 -0.061 0.000 1.181 54 V HN 0.435 nan 8.190 nan 0.000 0.449 55 R N -0.369 120.111 120.500 -0.033 0.000 2.912 55 R HA 0.885 5.225 4.340 -0.000 0.000 0.262 55 R C -1.669 174.620 176.300 -0.018 0.000 1.057 55 R CA -0.449 55.638 56.100 -0.023 0.000 0.981 55 R CB 2.090 32.378 30.300 -0.020 0.000 1.201 55 R HN 0.802 nan 8.270 nan 0.000 0.484 56 V N 1.345 121.251 119.914 -0.013 0.000 2.932 56 V HA 0.579 4.699 4.120 -0.000 0.000 0.307 56 V C -1.248 174.841 176.094 -0.008 0.000 1.147 56 V CA -0.693 61.600 62.300 -0.011 0.000 0.951 56 V CB 1.888 33.706 31.823 -0.009 0.000 1.031 56 V HN 0.915 nan 8.190 nan 0.000 0.426 57 E N 2.211 122.406 120.200 -0.008 0.000 2.833 57 E HA 0.051 4.401 4.350 -0.000 0.000 0.214 57 E C -0.948 175.648 176.600 -0.006 0.000 1.219 57 E CA -0.300 56.096 56.400 -0.006 0.000 0.499 57 E CB 0.250 29.947 29.700 -0.006 0.000 0.854 57 E HN 0.519 nan 8.360 nan 0.000 0.482 58 V N 1.484 121.395 119.914 -0.006 0.000 3.552 58 V HA 0.062 4.182 4.120 -0.000 0.000 0.296 58 V C 0.637 176.728 176.094 -0.005 0.000 1.193 58 V CA 1.011 63.307 62.300 -0.006 0.000 1.314 58 V CB 0.808 32.628 31.823 -0.005 0.000 1.053 58 V HN 0.557 nan 8.190 nan 0.000 0.507 59 V N 0.155 120.066 119.914 -0.005 0.000 2.735 59 V HA 0.582 4.702 4.120 -0.000 0.000 0.276 59 V C -0.787 175.305 176.094 -0.004 0.000 1.083 59 V CA -0.710 61.588 62.300 -0.004 0.000 0.923 59 V CB 0.733 32.553 31.823 -0.005 0.000 1.053 59 V HN 0.916 nan 8.190 nan 0.000 0.471 60 E N 0.000 120.198 120.200 -0.003 0.000 2.725 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 60 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 60 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 60 E HN 0.000 nan 8.360 nan 0.000 0.440