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 1bxy_1_A 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 0.000 176.299 176.300 -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 0.459 nan 4.420 nan 0.000 0.274 2 P C -0.876 176.423 177.300 -0.001 0.000 1.231 2 P CA 0.050 63.150 63.100 -0.001 0.000 0.790 2 P CB 1.133 32.833 31.700 -0.001 0.000 0.951 3 R N 0.215 120.714 120.500 -0.002 0.000 2.855 3 R HA 0.705 5.045 4.340 -0.000 0.000 0.266 3 R C -0.771 175.528 176.300 -0.003 0.000 1.034 3 R CA -0.931 55.168 56.100 -0.002 0.000 0.944 3 R CB 1.646 31.945 30.300 -0.003 0.000 1.219 3 R HN 0.381 nan 8.270 nan 0.000 0.474 4 L N 1.150 122.371 121.223 -0.003 0.000 2.365 4 L HA 0.518 4.858 4.340 -0.000 0.000 0.273 4 L C -0.670 176.197 176.870 -0.006 0.000 1.000 4 L CA -0.761 54.076 54.840 -0.004 0.000 0.819 4 L CB 2.136 44.193 42.059 -0.004 0.000 1.284 4 L HN 0.407 nan 8.230 nan 0.000 0.418 5 K N 2.661 123.057 120.400 -0.007 0.000 2.240 5 K HA 0.603 4.922 4.320 -0.000 0.000 0.271 5 K C -1.424 175.169 176.600 -0.011 0.000 1.018 5 K CA -0.476 55.806 56.287 -0.009 0.000 0.874 5 K CB 1.500 33.994 32.500 -0.009 0.000 1.098 5 K HN 0.350 nan 8.250 nan 0.000 0.458 6 V N 4.728 124.634 119.914 -0.014 0.000 2.495 6 V HA 0.354 4.474 4.120 -0.000 0.000 0.298 6 V C -0.515 175.566 176.094 -0.022 0.000 1.031 6 V CA -0.838 61.451 62.300 -0.018 0.000 0.871 6 V CB 1.562 33.375 31.823 -0.016 0.000 0.988 6 V HN 0.727 nan 8.190 nan 0.000 0.432 7 K N 3.792 124.175 120.400 -0.028 0.000 2.292 7 K HA 0.573 4.893 4.320 -0.000 0.000 0.257 7 K C -1.179 175.394 176.600 -0.046 0.000 0.940 7 K CA -0.904 55.363 56.287 -0.033 0.000 0.811 7 K CB 1.745 34.227 32.500 -0.030 0.000 1.120 7 K HN 0.545 nan 8.250 nan 0.000 0.428 8 L N 6.639 127.832 121.223 -0.050 0.000 2.325 8 L HA 0.100 4.440 4.340 -0.000 0.000 0.284 8 L C 0.439 177.265 176.870 -0.073 0.000 1.089 8 L CA 0.335 55.133 54.840 -0.069 0.000 0.836 8 L CB 1.042 43.061 42.059 -0.067 0.000 1.184 8 L HN 0.608 nan 8.230 nan 0.000 0.444 9 V N 1.195 121.054 119.914 -0.091 0.000 3.565 9 V HA 0.355 4.475 4.120 -0.000 0.000 0.260 9 V C 0.764 176.791 176.094 -0.112 0.000 1.231 9 V CA 0.154 62.400 62.300 -0.089 0.000 1.100 9 V CB -0.595 31.179 31.823 -0.083 0.000 0.807 9 V HN 0.626 nan 8.190 nan 0.000 0.454 10 K N 0.911 121.216 120.400 -0.158 0.000 2.328 10 K HA 0.561 4.881 4.320 -0.000 0.000 0.246 10 K C -0.568 175.935 176.600 -0.161 0.000 0.955 10 K CA -0.402 55.782 56.287 -0.172 0.000 0.817 10 K CB 2.263 34.591 32.500 -0.287 0.000 1.208 10 K HN 0.170 nan 8.250 nan 0.000 0.432 11 S N 2.364 117.997 115.700 -0.111 0.000 2.481 11 S HA 0.149 4.619 4.470 -0.000 0.000 0.276 11 S C -1.504 172.994 174.600 -0.170 0.000 1.247 11 S CA -1.239 56.906 58.200 -0.093 0.000 1.053 11 S CB 0.328 63.515 63.200 -0.021 0.000 0.925 11 S HN 0.367 nan 8.310 nan 0.000 0.491 12 P HA 0.189 nan 4.420 nan 0.000 0.255 12 P C 0.182 177.478 177.300 -0.006 0.000 1.248 12 P CA -0.075 62.810 63.100 -0.360 0.000 0.807 12 P CB -0.098 31.452 31.700 -0.250 0.000 1.150 13 I N 0.966 121.572 120.570 0.059 0.000 2.821 13 I HA -0.030 4.140 4.170 -0.000 0.000 0.294 13 I C 1.537 177.773 176.117 0.200 0.000 1.210 13 I CA 1.511 62.874 61.300 0.105 0.000 1.430 13 I CB -0.516 37.524 38.000 0.067 0.000 1.356 13 I HN 0.200 nan 8.210 nan 0.000 0.563 14 G N 4.064 112.959 108.800 0.158 0.000 2.148 14 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.254 14 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.254 14 G C 0.024 175.015 174.900 0.152 0.000 0.981 14 G CA -0.413 44.763 45.100 0.127 0.000 0.670 14 G HN 0.517 nan 8.290 nan 0.000 0.528 15 Y N 0.778 121.088 120.300 0.017 0.000 2.299 15 Y HA 0.471 5.021 4.550 -0.000 0.000 0.335 15 Y C -1.363 174.544 175.900 0.013 0.000 1.287 15 Y CA -1.760 56.352 58.100 0.019 0.000 1.424 15 Y CB 0.391 38.867 38.460 0.028 0.000 1.326 15 Y HN 0.007 nan 8.280 nan 0.000 0.567 16 P HA -0.043 nan 4.420 nan 0.000 0.266 16 P C 0.431 177.778 177.300 0.078 0.000 1.193 16 P CA -0.019 63.104 63.100 0.039 0.000 0.770 16 P CB 0.708 32.411 31.700 0.006 0.000 0.836 17 K N 1.683 122.112 120.400 0.048 0.000 2.113 17 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 17 K C 1.317 177.945 176.600 0.046 0.000 1.047 17 K CA 1.692 58.005 56.287 0.044 0.000 0.928 17 K CB -0.578 31.939 32.500 0.028 0.000 0.716 17 K HN 0.503 nan 8.250 nan 0.000 0.446 18 D N 0.821 121.248 120.400 0.044 0.000 2.123 18 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 18 D C 2.028 178.362 176.300 0.056 0.000 0.992 18 D CA 1.189 55.214 54.000 0.043 0.000 0.833 18 D CB 0.128 40.950 40.800 0.038 0.000 0.954 18 D HN 0.349 nan 8.370 nan 0.000 0.455 19 Q N 0.075 119.929 119.800 0.089 0.000 2.096 19 Q HA -0.033 4.306 4.340 -0.000 0.000 0.197 19 Q C 2.151 178.200 176.000 0.081 0.000 0.964 19 Q CA 0.679 56.550 55.803 0.113 0.000 0.838 19 Q CB 0.137 29.014 28.738 0.233 0.000 0.906 19 Q HN 0.180 nan 8.270 nan 0.000 0.444 20 K N 0.477 120.929 120.400 0.087 0.000 2.147 20 K HA -0.110 4.209 4.320 -0.000 0.000 0.205 20 K C 2.025 178.643 176.600 0.030 0.000 1.049 20 K CA 1.074 57.392 56.287 0.052 0.000 0.936 20 K CB -0.089 32.447 32.500 0.061 0.000 0.722 20 K HN 0.123 nan 8.250 nan 0.000 0.446 21 A N 1.393 124.232 122.820 0.032 0.000 1.898 21 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 21 A C 2.357 179.951 177.584 0.017 0.000 1.181 21 A CA 1.708 53.758 52.037 0.021 0.000 0.620 21 A CB -0.646 18.367 19.000 0.022 0.000 0.819 21 A HN 0.319 nan 8.150 nan 0.000 0.442 22 A N -0.163 122.670 122.820 0.021 0.000 1.940 22 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 22 A C 2.146 179.733 177.584 0.005 0.000 1.176 22 A CA 1.530 53.576 52.037 0.015 0.000 0.631 22 A CB -0.602 18.410 19.000 0.022 0.000 0.814 22 A HN 0.485 nan 8.150 nan 0.000 0.446 23 L N -1.299 119.924 121.223 -0.000 0.000 2.093 23 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 23 L C 2.590 179.455 176.870 -0.009 0.000 1.085 23 L CA 1.642 56.474 54.840 -0.014 0.000 0.755 23 L CB -0.393 41.651 42.059 -0.026 0.000 0.904 23 L HN 0.274 nan 8.230 nan 0.000 0.435 24 K N 0.717 121.115 120.400 -0.002 0.000 2.002 24 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 24 K C 2.060 178.659 176.600 -0.001 0.000 1.048 24 K CA 1.682 57.969 56.287 -0.001 0.000 0.930 24 K CB -0.464 32.039 32.500 0.004 0.000 0.714 24 K HN 0.226 nan 8.250 nan 0.000 0.438 25 A N 0.014 122.835 122.820 0.001 0.000 2.067 25 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 25 A C 1.878 179.461 177.584 -0.002 0.000 1.158 25 A CA 1.192 53.230 52.037 0.001 0.000 0.661 25 A CB -0.462 18.541 19.000 0.004 0.000 0.801 25 A HN 0.301 nan 8.150 nan 0.000 0.452 26 L N -1.542 119.679 121.223 -0.004 0.000 2.567 26 L HA 0.207 4.547 4.340 -0.000 0.000 0.225 26 L C 1.633 178.497 176.870 -0.009 0.000 1.119 26 L CA 0.476 55.312 54.840 -0.007 0.000 0.871 26 L CB -0.192 41.861 42.059 -0.010 0.000 1.036 26 L HN 0.539 nan 8.230 nan 0.000 0.459 27 G N 1.089 109.883 108.800 -0.009 0.000 2.153 27 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.252 27 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.252 27 G C 0.158 175.050 174.900 -0.013 0.000 0.994 27 G CA -0.134 44.960 45.100 -0.009 0.000 0.698 27 G HN 0.252 nan 8.290 nan 0.000 0.521 28 L N -0.437 120.775 121.223 -0.018 0.000 2.283 28 L HA 0.517 4.856 4.340 -0.000 0.000 0.287 28 L C 1.543 178.398 176.870 -0.025 0.000 1.073 28 L CA -0.486 54.339 54.840 -0.025 0.000 0.822 28 L CB 1.103 43.142 42.059 -0.033 0.000 1.186 28 L HN 0.155 nan 8.230 nan 0.000 0.436 29 R N 2.197 122.683 120.500 -0.022 0.000 2.344 29 R HA 0.191 4.531 4.340 -0.000 0.000 0.209 29 R C -0.000 176.286 176.300 -0.022 0.000 0.886 29 R CA -0.002 56.086 56.100 -0.020 0.000 1.040 29 R CB 0.649 30.941 30.300 -0.013 0.000 1.114 29 R HN 0.585 nan 8.270 nan 0.000 0.547 30 R N -0.423 120.062 120.500 -0.026 0.000 2.764 30 R HA 0.352 4.692 4.340 -0.000 0.000 0.270 30 R C -1.180 175.101 176.300 -0.032 0.000 1.014 30 R CA -0.864 55.221 56.100 -0.026 0.000 0.904 30 R CB 0.849 31.138 30.300 -0.019 0.000 1.236 30 R HN -0.141 nan 8.270 nan 0.000 0.466 31 L N 2.330 123.533 121.223 -0.033 0.000 2.456 31 L HA 0.060 4.400 4.340 -0.000 0.000 0.272 31 L C 0.579 177.430 176.870 -0.033 0.000 1.189 31 L CA 0.508 55.325 54.840 -0.039 0.000 0.846 31 L CB 0.370 42.407 42.059 -0.036 0.000 1.111 31 L HN 0.876 nan 8.230 nan 0.000 0.475 32 Q N -0.063 119.714 119.800 -0.037 0.000 2.406 32 Q HA -0.296 4.043 4.340 -0.000 0.000 0.236 32 Q C 0.198 176.182 176.000 -0.027 0.000 0.799 32 Q CA 0.867 56.651 55.803 -0.032 0.000 1.286 32 Q CB -0.939 27.783 28.738 -0.027 0.000 1.615 32 Q HN 0.716 nan 8.270 nan 0.000 0.621 33 Q N 1.103 120.887 119.800 -0.027 0.000 2.361 33 Q HA 0.085 4.424 4.340 -0.000 0.000 0.276 33 Q C -0.579 175.407 176.000 -0.023 0.000 1.022 33 Q CA 0.603 56.392 55.803 -0.023 0.000 0.898 33 Q CB 0.618 29.342 28.738 -0.023 0.000 1.246 33 Q HN 0.183 nan 8.270 nan 0.000 0.410 34 E N 3.296 123.484 120.200 -0.019 0.000 2.256 34 E HA 0.550 4.899 4.350 -0.000 0.000 0.267 34 E C -1.009 175.582 176.600 -0.015 0.000 0.892 34 E CA -1.047 55.342 56.400 -0.018 0.000 0.775 34 E CB 1.711 31.401 29.700 -0.016 0.000 1.207 34 E HN 0.404 nan 8.360 nan 0.000 0.420 35 R N 0.995 121.486 120.500 -0.014 0.000 2.673 35 R HA 0.501 4.841 4.340 -0.000 0.000 0.281 35 R C -1.215 175.079 176.300 -0.010 0.000 0.991 35 R CA -1.000 55.093 56.100 -0.012 0.000 0.896 35 R CB 2.037 32.330 30.300 -0.012 0.000 1.201 35 R HN 0.314 nan 8.270 nan 0.000 0.457 36 V N 4.649 124.558 119.914 -0.008 0.000 2.357 36 V HA 0.492 4.612 4.120 -0.000 0.000 0.284 36 V C 0.011 176.102 176.094 -0.006 0.000 1.018 36 V CA -0.585 61.711 62.300 -0.007 0.000 0.841 36 V CB 1.482 33.301 31.823 -0.006 0.000 0.991 36 V HN 0.461 nan 8.190 nan 0.000 0.437 37 L N 3.219 124.439 121.223 -0.005 0.000 2.319 37 L HA 0.655 4.995 4.340 -0.000 0.000 0.267 37 L C -0.195 176.673 176.870 -0.003 0.000 1.011 37 L CA -1.104 53.734 54.840 -0.004 0.000 0.818 37 L CB 2.018 44.075 42.059 -0.004 0.000 1.316 37 L HN 0.438 nan 8.230 nan 0.000 0.432 38 E N 0.565 120.764 120.200 -0.002 0.000 2.360 38 E HA 0.043 4.393 4.350 -0.000 0.000 0.269 38 E C -0.696 175.904 176.600 -0.001 0.000 1.022 38 E CA -0.131 56.268 56.400 -0.002 0.000 0.887 38 E CB 0.433 30.133 29.700 -0.001 0.000 0.990 38 E HN 0.262 nan 8.360 nan 0.000 0.426 39 D N 2.809 123.208 120.400 -0.001 0.000 2.416 39 D HA 0.016 4.656 4.640 -0.000 0.000 0.240 39 D C -0.726 175.575 176.300 0.000 0.000 1.250 39 D CA -0.056 53.944 54.000 -0.000 0.000 0.967 39 D CB -0.220 40.580 40.800 -0.000 0.000 1.059 39 D HN 0.398 nan 8.370 nan 0.000 0.512 40 T N 0.776 115.330 114.554 0.001 0.000 2.949 40 T HA 0.482 4.831 4.350 -0.000 0.000 0.287 40 T C -1.785 172.916 174.700 0.002 0.000 1.034 40 T CA -1.836 60.265 62.100 0.001 0.000 1.018 40 T CB 1.726 70.594 68.868 0.001 0.000 1.135 40 T HN -0.123 nan 8.240 nan 0.000 0.532 41 P HA -0.109 nan 4.420 nan 0.000 0.215 41 P C 1.665 178.967 177.300 0.004 0.000 1.157 41 P CA 1.849 64.951 63.100 0.003 0.000 0.874 41 P CB -0.291 31.411 31.700 0.003 0.000 0.790 42 A N -0.704 122.118 122.820 0.004 0.000 1.877 42 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 42 A C 2.172 179.759 177.584 0.004 0.000 1.186 42 A CA 1.446 53.486 52.037 0.004 0.000 0.620 42 A CB -1.493 17.510 19.000 0.004 0.000 0.822 42 A HN 0.040 nan 8.150 nan 0.000 0.443 43 I N -0.331 120.240 120.570 0.003 0.000 2.252 43 I HA -0.177 3.992 4.170 -0.000 0.000 0.245 43 I C 2.568 178.687 176.117 0.003 0.000 1.102 43 I CA 1.304 62.605 61.300 0.002 0.000 1.385 43 I CB -1.146 36.854 38.000 0.001 0.000 1.064 43 I HN 0.363 nan 8.210 nan 0.000 0.414 44 R N 0.419 120.921 120.500 0.004 0.000 2.105 44 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 44 R C 2.354 178.659 176.300 0.007 0.000 1.135 44 R CA 1.462 57.565 56.100 0.005 0.000 0.967 44 R CB -0.680 29.623 30.300 0.005 0.000 0.861 44 R HN 0.441 nan 8.270 nan 0.000 0.442 45 G N 1.234 110.038 108.800 0.008 0.000 2.440 45 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 45 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 45 G C 1.242 176.150 174.900 0.012 0.000 1.154 45 G CA 0.601 45.707 45.100 0.010 0.000 0.767 45 G HN 0.268 nan 8.290 nan 0.000 0.552 46 N N 0.242 118.948 118.700 0.010 0.000 2.270 46 N HA -0.067 4.673 4.740 -0.000 0.000 0.181 46 N C 2.308 177.825 175.510 0.011 0.000 1.016 46 N CA 0.863 53.919 53.050 0.011 0.000 0.870 46 N CB -0.202 38.290 38.487 0.007 0.000 0.979 46 N HN 0.195 nan 8.380 nan 0.000 0.431 47 V N 1.560 121.479 119.914 0.008 0.000 2.427 47 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 47 V C 2.386 178.488 176.094 0.014 0.000 1.051 47 V CA 1.268 63.572 62.300 0.007 0.000 1.048 47 V CB -0.376 31.448 31.823 0.003 0.000 0.666 47 V HN 0.330 nan 8.190 nan 0.000 0.456 48 E N 0.470 120.680 120.200 0.017 0.000 2.058 48 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 48 E C 2.254 178.873 176.600 0.033 0.000 0.997 48 E CA 1.411 57.824 56.400 0.023 0.000 0.801 48 E CB -0.038 29.673 29.700 0.019 0.000 0.746 48 E HN 0.564 nan 8.360 nan 0.000 0.450 49 K N -0.004 120.416 120.400 0.034 0.000 2.211 49 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 49 K C 1.707 178.346 176.600 0.065 0.000 1.047 49 K CA 1.395 57.710 56.287 0.047 0.000 0.935 49 K CB 0.097 32.622 32.500 0.042 0.000 0.728 49 K HN 0.179 nan 8.250 nan 0.000 0.452 50 V N -3.519 116.424 119.914 0.048 0.000 3.006 50 V HA 0.393 4.513 4.120 -0.000 0.000 0.357 50 V C 1.329 177.447 176.094 0.039 0.000 1.377 50 V CA 0.130 62.456 62.300 0.044 0.000 1.198 50 V CB 0.188 32.011 31.823 0.000 0.000 1.216 50 V HN 0.061 nan 8.190 nan 0.000 0.520 51 A N 0.557 123.412 122.820 0.058 0.000 1.917 51 A HA -0.296 4.023 4.320 -0.000 0.000 0.219 51 A C 2.139 179.765 177.584 0.069 0.000 1.182 51 A CA 2.416 54.484 52.037 0.052 0.000 0.633 51 A CB -1.129 17.906 19.000 0.058 0.000 0.819 51 A HN 0.852 nan 8.150 nan 0.000 0.448 52 H N -0.339 118.746 119.070 0.025 0.000 2.421 52 H HA -0.012 4.544 4.556 -0.000 0.000 0.298 52 H C 1.566 176.887 175.328 -0.011 0.000 1.087 52 H CA 1.599 57.664 56.048 0.028 0.000 1.330 52 H CB -0.031 29.780 29.762 0.083 0.000 1.388 52 H HN 0.467 nan 8.280 nan 0.000 0.526 53 L N 1.221 122.376 121.223 -0.114 0.000 2.477 53 L HA 0.093 4.433 4.340 -0.000 0.000 0.220 53 L C 0.626 177.399 176.870 -0.162 0.000 1.106 53 L CA -0.074 54.629 54.840 -0.228 0.000 0.851 53 L CB 0.583 42.505 42.059 -0.228 0.000 0.994 53 L HN 0.064 nan 8.230 nan 0.000 0.462 54 V N -2.862 116.992 119.914 -0.100 0.000 2.960 54 V HA 0.544 4.664 4.120 -0.000 0.000 0.315 54 V C -0.472 175.589 176.094 -0.055 0.000 1.087 54 V CA -1.017 61.240 62.300 -0.071 0.000 0.982 54 V CB 2.288 34.084 31.823 -0.046 0.000 1.039 54 V HN 0.108 nan 8.190 nan 0.000 0.437 55 R N 1.376 121.849 120.500 -0.045 0.000 2.460 55 R HA 0.819 5.159 4.340 -0.000 0.000 0.303 55 R C -1.711 174.575 176.300 -0.023 0.000 0.968 55 R CA -0.487 55.593 56.100 -0.032 0.000 0.889 55 R CB 2.007 32.287 30.300 -0.034 0.000 1.123 55 R HN 0.754 nan 8.270 nan 0.000 0.455 56 V N 3.635 123.540 119.914 -0.015 0.000 2.555 56 V HA 0.419 4.539 4.120 -0.000 0.000 0.302 56 V C -0.581 175.508 176.094 -0.009 0.000 1.038 56 V CA -0.657 61.636 62.300 -0.011 0.000 0.887 56 V CB 1.889 33.708 31.823 -0.006 0.000 0.991 56 V HN 0.842 nan 8.190 nan 0.000 0.434 57 E N 2.299 122.495 120.200 -0.008 0.000 2.293 57 E HA 0.505 4.854 4.350 -0.000 0.000 0.270 57 E C -1.478 175.119 176.600 -0.005 0.000 0.879 57 E CA -0.803 55.593 56.400 -0.006 0.000 0.756 57 E CB 2.937 32.633 29.700 -0.007 0.000 1.208 57 E HN 0.400 nan 8.360 nan 0.000 0.428 58 V N 3.431 123.343 119.914 -0.004 0.000 2.455 58 V HA 0.186 4.305 4.120 -0.000 0.000 0.273 58 V C 0.323 176.415 176.094 -0.003 0.000 1.045 58 V CA -0.059 62.239 62.300 -0.003 0.000 0.976 58 V CB 0.589 32.411 31.823 -0.002 0.000 0.993 58 V HN 0.473 nan 8.190 nan 0.000 0.475 59 V N 2.688 122.600 119.914 -0.003 0.000 3.119 59 V HA 0.806 4.926 4.120 -0.000 0.000 0.311 59 V C -0.621 175.471 176.094 -0.003 0.000 1.259 59 V CA -0.861 61.437 62.300 -0.003 0.000 1.067 59 V CB 2.398 34.219 31.823 -0.004 0.000 1.123 59 V HN 0.613 nan 8.190 nan 0.000 0.463 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 56.399 56.400 -0.002 0.000 0.976 60 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 60 E HN 0.000 nan 8.360 nan 0.000 0.440