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_B 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 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 P HA 0.139 nan 4.420 nan 0.000 0.261 2 P C -0.653 176.643 177.300 -0.005 0.000 1.165 2 P CA 0.782 63.879 63.100 -0.005 0.000 0.759 2 P CB 0.611 32.308 31.700 -0.005 0.000 0.772 3 R N 1.279 121.775 120.500 -0.006 0.000 2.843 3 R HA 0.670 5.017 4.340 0.012 0.000 0.232 3 R C -0.136 176.160 176.300 -0.008 0.000 1.305 3 R CA -1.185 54.911 56.100 -0.007 0.000 1.096 3 R CB 0.758 31.054 30.300 -0.006 0.000 1.455 3 R HN 0.399 nan 8.270 nan 0.000 0.520 4 L N 1.377 122.594 121.223 -0.009 0.000 2.313 4 L HA 0.426 4.773 4.340 0.012 0.000 0.283 4 L C -0.143 176.720 176.870 -0.011 0.000 1.013 4 L CA -0.579 54.254 54.840 -0.011 0.000 0.816 4 L CB 1.514 43.565 42.059 -0.012 0.000 1.236 4 L HN 0.355 nan 8.230 nan 0.000 0.419 5 K N 3.387 123.779 120.400 -0.012 0.000 2.211 5 K HA 0.543 4.870 4.320 0.012 0.000 0.275 5 K C -1.318 175.273 176.600 -0.016 0.000 1.024 5 K CA -0.459 55.820 56.287 -0.013 0.000 0.887 5 K CB 1.472 33.965 32.500 -0.012 0.000 1.084 5 K HN 0.365 nan 8.250 nan 0.000 0.463 6 V N 4.848 124.752 119.914 -0.017 0.000 2.448 6 V HA 0.350 4.477 4.120 0.012 0.000 0.295 6 V C -0.487 175.594 176.094 -0.022 0.000 1.025 6 V CA -0.856 61.431 62.300 -0.021 0.000 0.859 6 V CB 1.511 33.321 31.823 -0.021 0.000 0.988 6 V HN 0.721 nan 8.190 nan 0.000 0.431 7 K N 3.996 124.381 120.400 -0.025 0.000 2.376 7 K HA 0.561 4.888 4.320 0.012 0.000 0.257 7 K C -1.124 175.457 176.600 -0.032 0.000 0.939 7 K CA -0.928 55.344 56.287 -0.025 0.000 0.809 7 K CB 1.758 34.245 32.500 -0.021 0.000 1.121 7 K HN 0.555 nan 8.250 nan 0.000 0.425 8 L N 6.779 127.981 121.223 -0.036 0.000 2.433 8 L HA 0.091 4.438 4.340 0.012 0.000 0.284 8 L C 0.344 177.188 176.870 -0.044 0.000 1.120 8 L CA 0.343 55.154 54.840 -0.049 0.000 0.879 8 L CB 0.827 42.854 42.059 -0.055 0.000 1.232 8 L HN 0.577 nan 8.230 nan 0.000 0.454 9 V N 1.244 121.133 119.914 -0.042 0.000 3.542 9 V HA 0.387 4.514 4.120 0.012 0.000 0.296 9 V C 0.657 176.732 176.094 -0.031 0.000 1.364 9 V CA 0.010 62.292 62.300 -0.030 0.000 1.118 9 V CB -0.856 30.955 31.823 -0.019 0.000 0.972 9 V HN 0.656 nan 8.190 nan 0.000 0.430 10 K N 0.371 120.738 120.400 -0.056 0.000 2.426 10 K HA 0.534 4.862 4.320 0.012 0.000 0.251 10 K C -0.647 175.889 176.600 -0.107 0.000 0.941 10 K CA -0.490 55.760 56.287 -0.062 0.000 0.808 10 K CB 2.404 34.864 32.500 -0.067 0.000 1.265 10 K HN 0.154 nan 8.250 nan 0.000 0.432 11 S N 2.534 118.188 115.700 -0.077 0.000 2.531 11 S HA 0.131 4.608 4.470 0.012 0.000 0.279 11 S C -1.424 173.069 174.600 -0.178 0.000 1.305 11 S CA -1.238 56.915 58.200 -0.078 0.000 1.058 11 S CB 0.433 63.627 63.200 -0.010 0.000 0.899 11 S HN 0.386 nan 8.310 nan 0.000 0.493 12 P HA 0.115 nan 4.420 nan 0.000 0.249 12 P C -0.242 177.077 177.300 0.032 0.000 1.241 12 P CA 0.261 63.205 63.100 -0.261 0.000 0.781 12 P CB -0.211 31.396 31.700 -0.155 0.000 1.088 13 I N -0.656 119.981 120.570 0.111 0.000 2.472 13 I HA 0.420 4.597 4.170 0.012 0.000 0.290 13 I C 1.395 177.656 176.117 0.239 0.000 1.016 13 I CA 0.020 61.407 61.300 0.146 0.000 1.348 13 I CB 0.410 38.457 38.000 0.078 0.000 1.417 13 I HN -0.005 nan 8.210 nan 0.000 0.521 14 G N 3.332 112.229 108.800 0.162 0.000 2.143 14 G HA2 -0.287 3.680 3.960 0.012 0.000 0.248 14 G HA3 -0.287 3.680 3.960 0.012 0.000 0.248 14 G C -0.194 174.739 174.900 0.054 0.000 0.991 14 G CA -0.345 44.807 45.100 0.088 0.000 0.689 14 G HN 0.503 nan 8.290 nan 0.000 0.522 15 Y N 0.821 121.124 120.300 0.005 0.000 2.304 15 Y HA 0.481 5.032 4.550 0.001 0.000 0.327 15 Y C -1.405 174.498 175.900 0.006 0.000 1.209 15 Y CA -1.949 56.155 58.100 0.006 0.000 1.299 15 Y CB 0.876 39.342 38.460 0.009 0.000 1.249 15 Y HN 0.026 nan 8.280 nan 0.000 0.519 16 P HA 0.028 nan 4.420 nan 0.000 0.270 16 P C 0.008 177.343 177.300 0.059 0.000 1.223 16 P CA -0.191 62.913 63.100 0.006 0.000 0.785 16 P CB 0.640 32.322 31.700 -0.029 0.000 0.923 17 K N 0.582 121.004 120.400 0.037 0.000 2.280 17 K HA -0.130 4.197 4.320 0.012 0.000 0.202 17 K C 0.646 177.272 176.600 0.042 0.000 1.047 17 K CA 1.372 57.683 56.287 0.040 0.000 0.942 17 K CB -0.453 32.062 32.500 0.025 0.000 0.739 17 K HN 0.281 nan 8.250 nan 0.000 0.457 18 D N 1.424 121.849 120.400 0.041 0.000 2.224 18 D HA -0.093 4.554 4.640 0.012 0.000 0.205 18 D C 1.901 178.235 176.300 0.057 0.000 0.965 18 D CA 0.969 54.993 54.000 0.040 0.000 0.852 18 D CB 0.162 40.983 40.800 0.034 0.000 0.947 18 D HN 0.422 nan 8.370 nan 0.000 0.494 19 Q N 0.371 120.225 119.800 0.089 0.000 2.123 19 Q HA 0.011 4.358 4.340 0.012 0.000 0.196 19 Q C 2.046 178.101 176.000 0.091 0.000 0.958 19 Q CA 0.493 56.367 55.803 0.119 0.000 0.841 19 Q CB 0.247 29.130 28.738 0.242 0.000 0.915 19 Q HN 0.142 nan 8.270 nan 0.000 0.455 20 K N 0.631 121.091 120.400 0.100 0.000 2.103 20 K HA -0.142 4.185 4.320 0.012 0.000 0.207 20 K C 2.057 178.679 176.600 0.036 0.000 1.048 20 K CA 1.165 57.491 56.287 0.065 0.000 0.930 20 K CB -0.134 32.409 32.500 0.072 0.000 0.716 20 K HN 0.120 nan 8.250 nan 0.000 0.444 21 A N 1.404 124.245 122.820 0.035 0.000 1.902 21 A HA -0.146 4.181 4.320 0.012 0.000 0.217 21 A C 2.342 179.936 177.584 0.017 0.000 1.181 21 A CA 1.881 53.932 52.037 0.023 0.000 0.623 21 A CB -0.638 18.375 19.000 0.022 0.000 0.818 21 A HN 0.353 nan 8.150 nan 0.000 0.443 22 A N -0.160 122.673 122.820 0.020 0.000 1.858 22 A HA -0.063 4.264 4.320 0.012 0.000 0.216 22 A C 2.177 179.763 177.584 0.003 0.000 1.190 22 A CA 1.546 53.591 52.037 0.013 0.000 0.617 22 A CB -0.665 18.347 19.000 0.020 0.000 0.827 22 A HN 0.472 nan 8.150 nan 0.000 0.443 23 L N -0.837 120.385 121.223 -0.001 0.000 2.083 23 L HA -0.185 4.162 4.340 0.012 0.000 0.209 23 L C 2.669 179.533 176.870 -0.010 0.000 1.083 23 L CA 1.744 56.575 54.840 -0.015 0.000 0.752 23 L CB -0.430 41.611 42.059 -0.030 0.000 0.899 23 L HN 0.421 nan 8.230 nan 0.000 0.433 24 K N 0.235 120.634 120.400 -0.002 0.000 2.057 24 K HA -0.170 4.157 4.320 0.012 0.000 0.207 24 K C 2.159 178.758 176.600 -0.001 0.000 1.049 24 K CA 1.333 57.620 56.287 -0.000 0.000 0.931 24 K CB -0.063 32.440 32.500 0.005 0.000 0.714 24 K HN 0.279 nan 8.250 nan 0.000 0.440 25 A N 1.004 123.824 122.820 0.001 0.000 1.972 25 A HA -0.109 4.218 4.320 0.012 0.000 0.219 25 A C 1.974 179.556 177.584 -0.003 0.000 1.169 25 A CA 1.148 53.185 52.037 0.000 0.000 0.635 25 A CB -0.411 18.591 19.000 0.002 0.000 0.810 25 A HN 0.279 nan 8.150 nan 0.000 0.446 26 L N -1.359 119.861 121.223 -0.006 0.000 2.395 26 L HA 0.136 4.483 4.340 0.012 0.000 0.218 26 L C 1.659 178.523 176.870 -0.010 0.000 1.130 26 L CA 0.579 55.413 54.840 -0.009 0.000 0.826 26 L CB -0.275 41.776 42.059 -0.013 0.000 0.941 26 L HN 0.585 nan 8.230 nan 0.000 0.451 27 G N 0.826 109.620 108.800 -0.009 0.000 2.160 27 G HA2 -0.269 3.698 3.960 0.012 0.000 0.244 27 G HA3 -0.269 3.698 3.960 0.012 0.000 0.244 27 G C -0.042 174.850 174.900 -0.013 0.000 1.022 27 G CA -0.242 44.852 45.100 -0.009 0.000 0.741 27 G HN 0.228 nan 8.290 nan 0.000 0.508 28 L N -0.258 120.954 121.223 -0.018 0.000 2.295 28 L HA 0.547 4.894 4.340 0.012 0.000 0.281 28 L C 1.367 178.221 176.870 -0.026 0.000 1.018 28 L CA -0.722 54.104 54.840 -0.024 0.000 0.841 28 L CB 1.474 43.514 42.059 -0.031 0.000 1.218 28 L HN 0.240 nan 8.230 nan 0.000 0.424 29 R N 3.365 123.852 120.500 -0.021 0.000 2.279 29 R HA 0.248 4.595 4.340 0.012 0.000 0.195 29 R C 0.086 176.373 176.300 -0.021 0.000 0.905 29 R CA 0.017 56.106 56.100 -0.018 0.000 1.044 29 R CB 0.649 30.942 30.300 -0.011 0.000 1.056 29 R HN 0.664 nan 8.270 nan 0.000 0.535 30 R N 0.036 120.521 120.500 -0.024 0.000 2.707 30 R HA 0.256 4.603 4.340 0.012 0.000 0.272 30 R C -0.993 175.290 176.300 -0.028 0.000 1.011 30 R CA -0.908 55.178 56.100 -0.023 0.000 0.893 30 R CB 0.805 31.096 30.300 -0.015 0.000 1.233 30 R HN -0.076 nan 8.270 nan 0.000 0.464 31 L N 3.115 124.321 121.223 -0.029 0.000 2.593 31 L HA -0.156 4.191 4.340 0.012 0.000 0.287 31 L C 0.350 177.207 176.870 -0.022 0.000 1.243 31 L CA 0.927 55.750 54.840 -0.029 0.000 0.890 31 L CB 0.194 42.239 42.059 -0.023 0.000 1.134 31 L HN 0.819 nan 8.230 nan 0.000 0.502 32 Q N 0.618 120.404 119.800 -0.023 0.000 2.348 32 Q HA -0.286 4.061 4.340 0.012 0.000 0.221 32 Q C 0.149 176.139 176.000 -0.017 0.000 0.735 32 Q CA 1.193 56.985 55.803 -0.018 0.000 1.351 32 Q CB -1.398 27.332 28.738 -0.013 0.000 1.640 32 Q HN 0.794 nan 8.270 nan 0.000 0.667 33 Q N 0.649 120.437 119.800 -0.019 0.000 2.332 33 Q HA 0.224 4.571 4.340 0.012 0.000 0.263 33 Q C -0.380 175.609 176.000 -0.018 0.000 0.979 33 Q CA 0.479 56.272 55.803 -0.018 0.000 0.885 33 Q CB 0.621 29.348 28.738 -0.018 0.000 1.218 33 Q HN 0.179 nan 8.270 nan 0.000 0.405 34 E N 2.696 122.887 120.200 -0.015 0.000 2.263 34 E HA 0.558 4.915 4.350 0.012 0.000 0.264 34 E C -0.973 175.619 176.600 -0.014 0.000 0.923 34 E CA -0.980 55.411 56.400 -0.015 0.000 0.802 34 E CB 1.670 31.362 29.700 -0.013 0.000 1.228 34 E HN 0.407 nan 8.360 nan 0.000 0.417 35 R N 0.689 121.181 120.500 -0.013 0.000 2.651 35 R HA 0.456 4.803 4.340 0.012 0.000 0.278 35 R C -1.396 174.898 176.300 -0.011 0.000 1.010 35 R CA -0.841 55.252 56.100 -0.012 0.000 0.896 35 R CB 2.023 32.316 30.300 -0.012 0.000 1.211 35 R HN 0.284 nan 8.270 nan 0.000 0.456 36 V N 4.456 124.364 119.914 -0.009 0.000 2.398 36 V HA 0.535 4.662 4.120 0.012 0.000 0.286 36 V C -0.178 175.911 176.094 -0.008 0.000 1.026 36 V CA -0.593 61.702 62.300 -0.009 0.000 0.868 36 V CB 1.594 33.412 31.823 -0.008 0.000 0.982 36 V HN 0.487 nan 8.190 nan 0.000 0.443 37 L N 3.776 124.994 121.223 -0.008 0.000 2.401 37 L HA 0.556 4.903 4.340 0.012 0.000 0.266 37 L C -0.201 176.664 176.870 -0.007 0.000 0.991 37 L CA -0.844 53.991 54.840 -0.007 0.000 0.818 37 L CB 2.562 44.616 42.059 -0.008 0.000 1.321 37 L HN 0.538 nan 8.230 nan 0.000 0.413 38 E N 0.991 121.188 120.200 -0.006 0.000 2.414 38 E HA -0.011 4.346 4.350 0.012 0.000 0.263 38 E C -0.573 176.024 176.600 -0.006 0.000 1.000 38 E CA -0.092 56.305 56.400 -0.005 0.000 0.914 38 E CB 0.425 30.122 29.700 -0.004 0.000 0.948 38 E HN 0.277 nan 8.360 nan 0.000 0.444 39 D N 3.124 123.521 120.400 -0.006 0.000 2.385 39 D HA -0.016 4.631 4.640 0.012 0.000 0.260 39 D C -0.661 175.637 176.300 -0.005 0.000 1.326 39 D CA 0.065 54.062 54.000 -0.006 0.000 1.023 39 D CB -0.182 40.614 40.800 -0.006 0.000 1.083 39 D HN 0.429 nan 8.370 nan 0.000 0.517 40 T N 0.733 115.284 114.554 -0.005 0.000 2.927 40 T HA 0.504 4.861 4.350 0.012 0.000 0.286 40 T C -1.875 172.823 174.700 -0.003 0.000 1.040 40 T CA -1.694 60.404 62.100 -0.003 0.000 1.010 40 T CB 1.649 70.515 68.868 -0.003 0.000 1.177 40 T HN -0.125 nan 8.240 nan 0.000 0.546 41 P HA -0.021 nan 4.420 nan 0.000 0.215 41 P C 1.657 178.956 177.300 -0.001 0.000 1.153 41 P CA 1.615 64.715 63.100 -0.002 0.000 0.853 41 P CB -0.322 31.377 31.700 -0.001 0.000 0.788 42 A N -0.742 122.077 122.820 -0.001 0.000 1.933 42 A HA -0.177 4.150 4.320 0.012 0.000 0.218 42 A C 2.083 179.666 177.584 -0.002 0.000 1.175 42 A CA 1.431 53.468 52.037 -0.001 0.000 0.628 42 A CB -1.352 17.648 19.000 -0.001 0.000 0.814 42 A HN 0.048 nan 8.150 nan 0.000 0.444 43 I N -0.344 120.224 120.570 -0.003 0.000 2.235 43 I HA -0.138 4.039 4.170 0.012 0.000 0.241 43 I C 2.538 178.651 176.117 -0.006 0.000 1.085 43 I CA 1.221 62.518 61.300 -0.005 0.000 1.378 43 I CB -1.450 36.545 38.000 -0.007 0.000 1.076 43 I HN 0.349 nan 8.210 nan 0.000 0.415 44 R N 0.679 121.175 120.500 -0.006 0.000 2.096 44 R HA -0.159 4.188 4.340 0.012 0.000 0.240 44 R C 2.373 178.670 176.300 -0.005 0.000 1.139 44 R CA 1.639 57.735 56.100 -0.007 0.000 0.952 44 R CB -0.949 29.347 30.300 -0.006 0.000 0.854 44 R HN 0.458 nan 8.270 nan 0.000 0.436 45 G N 1.037 109.837 108.800 -0.002 0.000 2.422 45 G HA2 -0.248 3.719 3.960 0.012 0.000 0.218 45 G HA3 -0.248 3.719 3.960 0.012 0.000 0.218 45 G C 1.274 176.176 174.900 0.003 0.000 1.146 45 G CA 0.589 45.690 45.100 0.002 0.000 0.769 45 G HN 0.244 nan 8.290 nan 0.000 0.547 46 N N 0.133 118.834 118.700 0.001 0.000 2.300 46 N HA -0.045 4.702 4.740 0.012 0.000 0.179 46 N C 2.362 177.871 175.510 -0.001 0.000 1.016 46 N CA 0.707 53.758 53.050 0.003 0.000 0.876 46 N CB -0.008 38.479 38.487 0.001 0.000 0.979 46 N HN 0.162 nan 8.380 nan 0.000 0.432 47 V N 1.916 121.826 119.914 -0.007 0.000 2.343 47 V HA -0.197 3.930 4.120 0.012 0.000 0.247 47 V C 1.972 178.058 176.094 -0.014 0.000 1.051 47 V CA 1.536 63.827 62.300 -0.015 0.000 1.036 47 V CB -0.445 31.366 31.823 -0.020 0.000 0.654 47 V HN 0.290 nan 8.190 nan 0.000 0.451 48 E N -0.160 120.035 120.200 -0.008 0.000 2.209 48 E HA -0.245 4.112 4.350 0.012 0.000 0.196 48 E C 2.218 178.826 176.600 0.014 0.000 0.993 48 E CA 1.130 57.528 56.400 -0.003 0.000 0.819 48 E CB -0.133 29.568 29.700 0.002 0.000 0.745 48 E HN 0.591 nan 8.360 nan 0.000 0.477 49 K N 0.196 120.608 120.400 0.020 0.000 2.211 49 K HA -0.071 4.256 4.320 0.012 0.000 0.203 49 K C 1.459 178.094 176.600 0.059 0.000 1.050 49 K CA 1.277 57.587 56.287 0.039 0.000 0.945 49 K CB 0.368 32.889 32.500 0.035 0.000 0.732 49 K HN 0.124 nan 8.250 nan 0.000 0.451 50 V N -3.715 116.222 119.914 0.038 0.000 2.991 50 V HA 0.418 4.545 4.120 0.012 0.000 0.355 50 V C 1.208 177.306 176.094 0.006 0.000 1.384 50 V CA -0.021 62.303 62.300 0.040 0.000 1.171 50 V CB 0.290 32.114 31.823 0.002 0.000 1.190 50 V HN 0.044 nan 8.190 nan 0.000 0.540 51 A N 0.315 123.124 122.820 -0.018 0.000 1.986 51 A HA -0.235 4.092 4.320 0.012 0.000 0.220 51 A C 1.810 179.265 177.584 -0.216 0.000 1.171 51 A CA 2.544 54.508 52.037 -0.123 0.000 0.640 51 A CB -0.896 17.997 19.000 -0.177 0.000 0.811 51 A HN 0.794 nan 8.150 nan 0.000 0.451 52 H N -1.197 117.884 119.070 0.018 0.000 2.551 52 H HA 0.282 4.845 4.556 0.010 0.000 0.266 52 H C 1.374 176.703 175.328 0.001 0.000 0.977 52 H CA 0.684 56.744 56.048 0.021 0.000 1.163 52 H CB 0.105 29.895 29.762 0.047 0.000 1.381 52 H HN 0.408 nan 8.280 nan 0.000 0.581 53 L N 0.102 121.344 121.223 0.033 0.000 2.590 53 L HA 0.182 4.529 4.340 0.012 0.000 0.227 53 L C 0.067 176.905 176.870 -0.055 0.000 1.099 53 L CA -0.186 54.627 54.840 -0.045 0.000 0.872 53 L CB 0.583 42.554 42.059 -0.148 0.000 1.088 53 L HN 0.066 nan 8.230 nan 0.000 0.479 54 V N -2.965 116.920 119.914 -0.049 0.000 2.914 54 V HA 0.567 4.694 4.120 0.012 0.000 0.314 54 V C -0.597 175.471 176.094 -0.045 0.000 1.084 54 V CA -0.888 61.383 62.300 -0.048 0.000 0.963 54 V CB 2.549 34.344 31.823 -0.047 0.000 1.025 54 V HN 0.102 nan 8.190 nan 0.000 0.432 55 R N 1.703 122.181 120.500 -0.036 0.000 2.514 55 R HA 0.811 5.159 4.340 0.012 0.000 0.301 55 R C -1.797 174.485 176.300 -0.031 0.000 0.962 55 R CA -0.495 55.586 56.100 -0.033 0.000 0.882 55 R CB 2.122 32.408 30.300 -0.023 0.000 1.143 55 R HN 0.756 nan 8.270 nan 0.000 0.452 56 V N 4.132 124.028 119.914 -0.031 0.000 2.555 56 V HA 0.367 4.494 4.120 0.012 0.000 0.302 56 V C -0.541 175.540 176.094 -0.021 0.000 1.038 56 V CA -0.534 61.750 62.300 -0.027 0.000 0.887 56 V CB 1.767 33.572 31.823 -0.030 0.000 0.991 56 V HN 0.919 nan 8.190 nan 0.000 0.434 57 E N 3.254 123.444 120.200 -0.017 0.000 2.408 57 E HA 0.721 5.078 4.350 0.012 0.000 0.275 57 E C -1.846 174.746 176.600 -0.012 0.000 0.935 57 E CA -0.960 55.431 56.400 -0.014 0.000 0.775 57 E CB 2.284 31.977 29.700 -0.012 0.000 1.277 57 E HN 0.228 nan 8.360 nan 0.000 0.455 58 V N 2.092 122.000 119.914 -0.011 0.000 2.383 58 V HA 0.398 4.525 4.120 0.012 0.000 0.275 58 V C 0.333 176.423 176.094 -0.008 0.000 1.036 58 V CA -0.344 61.951 62.300 -0.009 0.000 0.889 58 V CB 0.594 32.412 31.823 -0.008 0.000 0.985 58 V HN 0.616 nan 8.190 nan 0.000 0.459 59 V N 2.023 121.933 119.914 -0.007 0.000 3.182 59 V HA 0.718 4.845 4.120 0.012 0.000 0.311 59 V C -0.151 175.939 176.094 -0.006 0.000 1.221 59 V CA -0.737 61.559 62.300 -0.007 0.000 1.060 59 V CB 1.963 33.782 31.823 -0.007 0.000 1.164 59 V HN 0.735 nan 8.190 nan 0.000 0.466 60 E N 0.000 120.197 120.200 -0.005 0.000 2.725 60 E HA 0.000 4.357 4.350 0.012 0.000 0.291 60 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 60 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 60 E HN 0.000 nan 8.360 nan 0.000 0.440