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 2wro_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 0.000 176.298 176.300 -0.004 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 -0.004 0.000 1.302 2 P HA -0.039 nan 4.420 nan 0.000 0.219 2 P C -0.584 176.713 177.300 -0.005 0.000 1.501 2 P CA 0.286 63.383 63.100 -0.004 0.000 1.124 2 P CB -0.465 31.233 31.700 -0.004 0.000 1.848 3 R N 1.076 121.573 120.500 -0.006 0.000 3.463 3 R HA -0.144 4.196 4.340 0.000 0.000 0.150 3 R C 0.312 176.608 176.300 -0.008 0.000 0.738 3 R CA 0.804 56.900 56.100 -0.007 0.000 0.847 3 R CB -0.539 29.757 30.300 -0.006 0.000 1.077 3 R HN 0.494 nan 8.270 nan 0.000 0.301 4 L N 3.252 124.469 121.223 -0.010 0.000 2.307 4 L HA 0.339 4.679 4.340 0.000 0.000 0.284 4 L C 0.732 177.594 176.870 -0.014 0.000 1.023 4 L CA -0.552 54.281 54.840 -0.012 0.000 0.810 4 L CB 1.570 43.621 42.059 -0.013 0.000 1.231 4 L HN 0.346 nan 8.230 nan 0.000 0.423 5 K N 4.506 124.897 120.400 -0.015 0.000 2.473 5 K HA 0.373 4.693 4.320 0.000 0.000 0.246 5 K C -1.208 175.379 176.600 -0.021 0.000 1.011 5 K CA -0.396 55.881 56.287 -0.016 0.000 0.984 5 K CB 1.234 33.725 32.500 -0.014 0.000 1.250 5 K HN 0.445 nan 8.250 nan 0.000 0.454 6 V N 0.851 120.750 119.914 -0.026 0.000 2.483 6 V HA 0.576 4.696 4.120 0.000 0.000 0.295 6 V C -0.456 175.617 176.094 -0.036 0.000 1.035 6 V CA -0.919 61.360 62.300 -0.034 0.000 0.896 6 V CB 1.475 33.273 31.823 -0.042 0.000 0.986 6 V HN 0.613 nan 8.190 nan 0.000 0.447 7 K N 3.899 124.276 120.400 -0.039 0.000 2.244 7 K HA 0.528 4.848 4.320 0.000 0.000 0.260 7 K C -0.648 175.923 176.600 -0.049 0.000 0.951 7 K CA -0.856 55.408 56.287 -0.037 0.000 0.826 7 K CB 1.919 34.402 32.500 -0.029 0.000 1.108 7 K HN 0.943 nan 8.250 nan 0.000 0.433 8 L N 6.936 128.129 121.223 -0.049 0.000 2.391 8 L HA 0.129 4.469 4.340 0.000 0.000 0.249 8 L C 0.235 177.075 176.870 -0.051 0.000 1.308 8 L CA -0.365 54.439 54.840 -0.060 0.000 1.209 8 L CB 0.162 42.187 42.059 -0.056 0.000 1.401 8 L HN 0.544 nan 8.230 nan 0.000 0.416 9 V N -0.473 119.412 119.914 -0.048 0.000 3.189 9 V HA 0.367 4.487 4.120 0.000 0.000 0.366 9 V C 0.261 176.336 176.094 -0.031 0.000 1.313 9 V CA -0.079 62.201 62.300 -0.033 0.000 1.302 9 V CB -0.604 31.205 31.823 -0.023 0.000 1.260 9 V HN 0.485 nan 8.190 nan 0.000 0.484 10 K N 1.162 121.534 120.400 -0.047 0.000 2.739 10 K HA 0.243 4.563 4.320 0.000 0.000 0.288 10 K C -0.223 176.340 176.600 -0.062 0.000 1.142 10 K CA 0.112 56.375 56.287 -0.040 0.000 1.060 10 K CB 1.768 34.246 32.500 -0.036 0.000 1.338 10 K HN 0.431 nan 8.250 nan 0.000 0.514 11 S N 4.231 119.912 115.700 -0.031 0.000 2.806 11 S HA -0.078 4.392 4.470 0.000 0.000 0.334 11 S C -0.873 173.700 174.600 -0.045 0.000 1.226 11 S CA -0.058 58.127 58.200 -0.025 0.000 1.017 11 S CB 0.530 63.733 63.200 0.006 0.000 0.712 11 S HN 0.475 nan 8.310 nan 0.000 0.491 12 P HA 0.024 nan 4.420 nan 0.000 0.214 12 P C 0.523 177.853 177.300 0.049 0.000 1.167 12 P CA 0.538 63.609 63.100 -0.048 0.000 0.882 12 P CB -0.324 31.354 31.700 -0.037 0.000 0.777 13 I N 0.884 121.483 120.570 0.048 0.000 3.492 13 I HA -0.152 4.018 4.170 0.000 0.000 0.310 13 I C 1.608 177.792 176.117 0.113 0.000 1.254 13 I CA 1.460 62.801 61.300 0.069 0.000 1.378 13 I CB -1.067 36.959 38.000 0.043 0.000 1.457 13 I HN 0.374 nan 8.210 nan 0.000 0.524 14 G N 4.226 113.115 108.800 0.148 0.000 4.386 14 G HA2 -0.134 3.826 3.960 0.000 0.000 0.185 14 G HA3 -0.134 3.826 3.960 0.000 0.000 0.185 14 G C -0.052 174.955 174.900 0.180 0.000 1.725 14 G CA -0.682 44.515 45.100 0.162 0.000 0.941 14 G HN 0.316 nan 8.290 nan 0.000 0.315 15 Y N 2.623 122.939 120.300 0.027 0.000 2.379 15 Y HA 0.398 4.948 4.550 0.000 0.000 0.354 15 Y C -1.192 174.723 175.900 0.025 0.000 1.269 15 Y CA -0.961 57.157 58.100 0.031 0.000 1.532 15 Y CB -0.496 38.004 38.460 0.066 0.000 1.371 15 Y HN 0.142 nan 8.280 nan 0.000 0.666 16 P HA -0.093 nan 4.420 nan 0.000 0.273 16 P C 0.510 177.866 177.300 0.093 0.000 1.248 16 P CA 0.101 63.259 63.100 0.096 0.000 0.817 16 P CB 0.675 32.426 31.700 0.085 0.000 0.995 17 K N 0.841 121.278 120.400 0.060 0.000 2.005 17 K HA -0.102 4.218 4.320 0.000 0.000 0.206 17 K C 1.567 178.195 176.600 0.046 0.000 1.044 17 K CA 1.826 58.141 56.287 0.047 0.000 0.942 17 K CB -1.271 31.248 32.500 0.032 0.000 0.727 17 K HN 0.637 nan 8.250 nan 0.000 0.439 18 D N 1.135 121.562 120.400 0.045 0.000 2.239 18 D HA -0.238 4.402 4.640 0.000 0.000 0.202 18 D C 1.522 177.849 176.300 0.045 0.000 0.993 18 D CA 1.287 55.311 54.000 0.040 0.000 0.874 18 D CB -0.165 40.659 40.800 0.039 0.000 0.922 18 D HN 0.326 nan 8.370 nan 0.000 0.464 19 Q N 0.551 120.393 119.800 0.069 0.000 2.049 19 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 19 Q C 2.103 178.119 176.000 0.028 0.000 0.971 19 Q CA 1.014 56.859 55.803 0.070 0.000 0.833 19 Q CB -0.102 28.724 28.738 0.147 0.000 0.896 19 Q HN 0.400 nan 8.270 nan 0.000 0.434 20 K N 0.297 120.718 120.400 0.035 0.000 2.515 20 K HA 0.019 4.339 4.320 0.000 0.000 0.196 20 K C 1.267 177.870 176.600 0.005 0.000 1.038 20 K CA 0.783 57.077 56.287 0.011 0.000 0.967 20 K CB 0.175 32.690 32.500 0.024 0.000 0.780 20 K HN 0.071 nan 8.250 nan 0.000 0.483 21 A N 0.474 123.301 122.820 0.012 0.000 2.470 21 A HA 0.395 4.715 4.320 0.000 0.000 0.251 21 A C 1.713 179.299 177.584 0.003 0.000 1.245 21 A CA 0.152 52.194 52.037 0.008 0.000 0.932 21 A CB 0.230 19.238 19.000 0.014 0.000 1.037 21 A HN 0.222 nan 8.150 nan 0.000 0.522 22 A N -0.551 122.269 122.820 -0.001 0.000 2.220 22 A HA 0.409 4.729 4.320 0.000 0.000 0.211 22 A C 1.664 179.234 177.584 -0.024 0.000 1.176 22 A CA 0.507 52.540 52.037 -0.008 0.000 0.834 22 A CB -0.185 18.812 19.000 -0.005 0.000 0.868 22 A HN 0.420 nan 8.150 nan 0.000 0.488 23 L N -1.592 119.615 121.223 -0.027 0.000 2.362 23 L HA 0.205 4.545 4.340 0.000 0.000 0.204 23 L C 2.006 178.862 176.870 -0.023 0.000 1.060 23 L CA 0.617 55.436 54.840 -0.035 0.000 0.827 23 L CB -0.397 41.636 42.059 -0.045 0.000 1.027 23 L HN 0.157 nan 8.230 nan 0.000 0.474 24 K N 0.985 121.376 120.400 -0.015 0.000 2.643 24 K HA 0.030 4.350 4.320 0.000 0.000 0.193 24 K C 1.342 177.937 176.600 -0.008 0.000 1.027 24 K CA 0.568 56.850 56.287 -0.010 0.000 1.033 24 K CB 0.137 32.634 32.500 -0.004 0.000 0.827 24 K HN 0.346 nan 8.250 nan 0.000 0.500 25 A N -0.065 122.748 122.820 -0.011 0.000 2.042 25 A HA 0.122 4.442 4.320 0.000 0.000 0.207 25 A C 1.677 179.254 177.584 -0.012 0.000 1.598 25 A CA -0.137 51.894 52.037 -0.009 0.000 0.818 25 A CB -0.323 18.672 19.000 -0.008 0.000 1.169 25 A HN 0.190 nan 8.150 nan 0.000 0.548 26 L N -0.607 120.606 121.223 -0.017 0.000 1.970 26 L HA 0.086 4.426 4.340 0.000 0.000 0.212 26 L C 1.562 178.421 176.870 -0.018 0.000 1.071 26 L CA 1.447 56.276 54.840 -0.019 0.000 0.751 26 L CB -0.600 41.443 42.059 -0.027 0.000 0.889 26 L HN 0.704 nan 8.230 nan 0.000 0.432 27 G N 0.129 108.917 108.800 -0.020 0.000 2.441 27 G HA2 -0.051 3.909 3.960 0.000 0.000 0.139 27 G HA3 -0.051 3.909 3.960 0.000 0.000 0.139 27 G C -0.407 174.481 174.900 -0.020 0.000 1.067 27 G CA -0.709 44.380 45.100 -0.017 0.000 0.766 27 G HN 0.137 nan 8.290 nan 0.000 0.484 28 L N 0.249 121.457 121.223 -0.025 0.000 2.313 28 L HA 0.580 4.920 4.340 0.000 0.000 0.273 28 L C 1.354 178.208 176.870 -0.026 0.000 1.028 28 L CA -1.113 53.710 54.840 -0.028 0.000 0.871 28 L CB 0.668 42.704 42.059 -0.038 0.000 1.242 28 L HN 0.121 nan 8.230 nan 0.000 0.434 29 R N 1.773 122.260 120.500 -0.020 0.000 1.167 29 R HA 0.216 4.556 4.340 0.000 0.000 0.087 29 R C 0.505 176.794 176.300 -0.019 0.000 0.646 29 R CA -0.256 55.834 56.100 -0.017 0.000 1.985 29 R CB -0.051 30.241 30.300 -0.013 0.000 0.553 29 R HN 0.534 nan 8.270 nan 0.000 0.746 30 R N 0.880 121.371 120.500 -0.015 0.000 2.903 30 R HA -0.100 4.240 4.340 0.000 0.000 0.277 30 R C 0.548 176.836 176.300 -0.018 0.000 0.973 30 R CA 0.035 56.127 56.100 -0.014 0.000 1.149 30 R CB -0.204 30.090 30.300 -0.011 0.000 1.068 30 R HN 0.299 nan 8.270 nan 0.000 0.470 31 L N 1.083 122.297 121.223 -0.016 0.000 2.456 31 L HA -0.010 4.330 4.340 0.000 0.000 0.257 31 L C 0.492 177.351 176.870 -0.018 0.000 1.162 31 L CA -0.040 54.788 54.840 -0.019 0.000 0.808 31 L CB 0.696 42.746 42.059 -0.014 0.000 1.136 31 L HN 0.663 nan 8.230 nan 0.000 0.466 32 Q N 0.540 120.328 119.800 -0.020 0.000 2.393 32 Q HA -0.286 4.054 4.340 0.000 0.000 0.235 32 Q C -0.266 175.723 176.000 -0.018 0.000 0.823 32 Q CA 1.098 56.890 55.803 -0.018 0.000 1.284 32 Q CB -1.422 27.308 28.738 -0.013 0.000 1.669 32 Q HN 0.685 nan 8.270 nan 0.000 0.597 33 Q N 1.194 120.981 119.800 -0.021 0.000 2.390 33 Q HA 0.220 4.560 4.340 0.000 0.000 0.249 33 Q C 0.145 176.131 176.000 -0.024 0.000 0.996 33 Q CA -0.177 55.614 55.803 -0.020 0.000 0.899 33 Q CB 0.641 29.367 28.738 -0.019 0.000 1.216 33 Q HN 0.255 nan 8.270 nan 0.000 0.465 34 E N 4.075 124.262 120.200 -0.021 0.000 2.318 34 E HA 0.408 4.758 4.350 0.000 0.000 0.265 34 E C -0.864 175.723 176.600 -0.021 0.000 1.069 34 E CA -0.787 55.599 56.400 -0.023 0.000 0.893 34 E CB 1.620 31.308 29.700 -0.020 0.000 1.076 34 E HN 0.435 nan 8.360 nan 0.000 0.414 35 R N 0.954 121.440 120.500 -0.022 0.000 2.564 35 R HA 0.287 4.627 4.340 0.000 0.000 0.284 35 R C -1.280 175.009 176.300 -0.018 0.000 1.031 35 R CA -0.752 55.337 56.100 -0.020 0.000 0.904 35 R CB 1.937 32.224 30.300 -0.021 0.000 1.199 35 R HN 0.544 nan 8.270 nan 0.000 0.443 36 V N 3.383 123.288 119.914 -0.015 0.000 2.406 36 V HA 0.638 4.758 4.120 0.000 0.000 0.272 36 V C -0.314 175.772 176.094 -0.012 0.000 1.043 36 V CA -0.370 61.922 62.300 -0.013 0.000 0.915 36 V CB 0.741 32.557 31.823 -0.011 0.000 0.988 36 V HN 0.687 nan 8.190 nan 0.000 0.466 37 L N 1.639 122.855 121.223 -0.012 0.000 2.600 37 L HA 0.575 4.915 4.340 0.000 0.000 0.257 37 L C 0.248 177.112 176.870 -0.010 0.000 1.048 37 L CA -0.929 53.904 54.840 -0.011 0.000 0.869 37 L CB 2.446 44.497 42.059 -0.013 0.000 1.482 37 L HN 0.578 nan 8.230 nan 0.000 0.408 38 E N 0.493 120.688 120.200 -0.009 0.000 3.140 38 E HA -0.100 4.250 4.350 0.000 0.000 0.352 38 E C -0.326 176.269 176.600 -0.008 0.000 1.493 38 E CA 0.841 57.236 56.400 -0.007 0.000 1.812 38 E CB 0.166 29.863 29.700 -0.006 0.000 0.945 38 E HN 0.529 nan 8.360 nan 0.000 0.600 39 D N -0.170 120.226 120.400 -0.006 0.000 3.256 39 D HA 0.039 4.679 4.640 0.000 0.000 0.332 39 D C -1.005 175.293 176.300 -0.005 0.000 1.327 39 D CA -0.010 53.986 54.000 -0.006 0.000 0.735 39 D CB -0.044 40.752 40.800 -0.006 0.000 1.280 39 D HN 0.354 nan 8.370 nan 0.000 0.572 40 T N -1.251 113.301 114.554 -0.004 0.000 2.910 40 T HA 0.330 4.680 4.350 0.000 0.000 0.293 40 T C -1.544 173.154 174.700 -0.002 0.000 1.015 40 T CA -1.193 60.905 62.100 -0.003 0.000 1.094 40 T CB 1.904 70.771 68.868 -0.003 0.000 0.968 40 T HN -0.171 nan 8.240 nan 0.000 0.521 41 P HA -0.193 nan 4.420 nan 0.000 0.219 41 P C 1.311 178.611 177.300 0.000 0.000 1.151 41 P CA 1.812 64.912 63.100 0.000 0.000 0.850 41 P CB -0.155 31.546 31.700 0.001 0.000 0.784 42 A N -0.168 122.651 122.820 -0.000 0.000 1.839 42 A HA -0.154 4.166 4.320 0.000 0.000 0.213 42 A C 1.954 179.537 177.584 -0.002 0.000 1.274 42 A CA 1.421 53.458 52.037 -0.000 0.000 0.608 42 A CB -1.585 17.415 19.000 -0.001 0.000 0.920 42 A HN -0.024 nan 8.150 nan 0.000 0.465 43 I N 0.359 120.926 120.570 -0.004 0.000 2.354 43 I HA -0.334 3.836 4.170 0.000 0.000 0.258 43 I C 2.421 178.532 176.117 -0.009 0.000 1.111 43 I CA 1.739 63.035 61.300 -0.008 0.000 1.390 43 I CB -1.553 36.442 38.000 -0.009 0.000 1.072 43 I HN 0.398 nan 8.210 nan 0.000 0.441 44 R N 0.370 120.866 120.500 -0.006 0.000 2.075 44 R HA -0.109 4.231 4.340 0.000 0.000 0.230 44 R C 2.505 178.802 176.300 -0.005 0.000 1.140 44 R CA 1.590 57.686 56.100 -0.006 0.000 0.928 44 R CB -0.945 29.353 30.300 -0.003 0.000 0.834 44 R HN 0.458 nan 8.270 nan 0.000 0.429 45 G N 0.722 109.522 108.800 0.000 0.000 2.505 45 G HA2 -0.343 3.617 3.960 0.000 0.000 0.220 45 G HA3 -0.343 3.617 3.960 0.000 0.000 0.220 45 G C 1.086 175.989 174.900 0.003 0.000 1.145 45 G CA 1.012 46.116 45.100 0.006 0.000 0.761 45 G HN 0.433 nan 8.290 nan 0.000 0.571 46 N N -0.447 118.251 118.700 -0.003 0.000 2.609 46 N HA 0.008 4.748 4.740 0.000 0.000 0.190 46 N C 1.588 177.080 175.510 -0.029 0.000 1.157 46 N CA 0.102 53.147 53.050 -0.009 0.000 0.918 46 N CB 0.104 38.585 38.487 -0.010 0.000 0.978 46 N HN 0.266 nan 8.380 nan 0.000 0.448 47 V N -0.033 119.862 119.914 -0.032 0.000 3.013 47 V HA 0.005 4.125 4.120 0.000 0.000 0.238 47 V C 1.795 177.852 176.094 -0.062 0.000 1.161 47 V CA 0.477 62.743 62.300 -0.057 0.000 1.170 47 V CB 0.219 32.015 31.823 -0.044 0.000 0.917 47 V HN 0.176 nan 8.190 nan 0.000 0.478 48 E N 1.223 121.410 120.200 -0.022 0.000 2.038 48 E HA -0.292 4.058 4.350 0.000 0.000 0.195 48 E C 1.927 178.546 176.600 0.031 0.000 1.000 48 E CA 1.289 57.693 56.400 0.007 0.000 0.803 48 E CB -0.382 29.332 29.700 0.024 0.000 0.750 48 E HN 0.477 nan 8.360 nan 0.000 0.448 49 K N 1.223 121.649 120.400 0.044 0.000 2.664 49 K HA -0.059 4.261 4.320 0.000 0.000 0.193 49 K C 0.952 177.600 176.600 0.080 0.000 1.028 49 K CA 0.703 57.061 56.287 0.118 0.000 1.005 49 K CB 0.042 32.593 32.500 0.085 0.000 0.815 49 K HN 0.115 nan 8.250 nan 0.000 0.496 50 V N -5.769 114.001 119.914 -0.239 0.000 3.544 50 V HA 0.300 4.420 4.120 0.000 0.000 0.298 50 V C 1.189 176.748 176.094 -0.891 0.000 1.580 50 V CA 0.127 61.974 62.300 -0.755 0.000 1.122 50 V CB 0.012 31.628 31.823 -0.345 0.000 0.951 50 V HN 0.059 nan 8.190 nan 0.000 0.448 51 A N 1.340 123.871 122.820 -0.480 0.000 2.204 51 A HA -0.221 4.099 4.320 0.000 0.000 0.220 51 A C 1.690 179.168 177.584 -0.177 0.000 1.165 51 A CA 2.389 54.297 52.037 -0.214 0.000 0.671 51 A CB -0.998 17.983 19.000 -0.032 0.000 0.792 51 A HN 1.039 nan 8.150 nan 0.000 0.473 52 H N -2.226 116.826 119.070 -0.031 0.000 2.548 52 H HA 0.414 4.970 4.556 0.000 0.000 0.265 52 H C 0.996 176.267 175.328 -0.095 0.000 0.969 52 H CA 0.584 56.618 56.048 -0.023 0.000 1.155 52 H CB -0.081 29.715 29.762 0.057 0.000 1.394 52 H HN 0.396 nan 8.280 nan 0.000 0.570 53 L N 0.713 121.760 121.223 -0.292 0.000 3.229 53 L HA 0.397 4.737 4.340 0.000 0.000 0.286 53 L C -0.799 175.971 176.870 -0.166 0.000 1.239 53 L CA -0.263 54.443 54.840 -0.224 0.000 1.035 53 L CB 1.080 42.949 42.059 -0.316 0.000 1.408 53 L HN 0.060 nan 8.230 nan 0.000 0.593 54 V N -0.398 119.427 119.914 -0.148 0.000 3.087 54 V HA 0.386 4.506 4.120 0.000 0.000 0.306 54 V C -0.624 175.429 176.094 -0.069 0.000 1.187 54 V CA -0.719 61.518 62.300 -0.104 0.000 0.999 54 V CB 3.155 34.908 31.823 -0.117 0.000 1.049 54 V HN 0.133 nan 8.190 nan 0.000 0.431 55 R N 1.482 121.953 120.500 -0.049 0.000 2.272 55 R HA 0.648 4.988 4.340 0.000 0.000 0.323 55 R C -0.568 175.714 176.300 -0.031 0.000 1.002 55 R CA -0.293 55.787 56.100 -0.032 0.000 0.900 55 R CB 1.616 31.901 30.300 -0.024 0.000 1.151 55 R HN 0.581 nan 8.270 nan 0.000 0.507 56 V N 1.864 121.761 119.914 -0.028 0.000 3.697 56 V HA 0.302 4.422 4.120 0.000 0.000 0.285 56 V C 0.394 176.478 176.094 -0.017 0.000 1.041 56 V CA -0.231 62.054 62.300 -0.024 0.000 1.045 56 V CB 0.966 32.775 31.823 -0.022 0.000 1.227 56 V HN 0.772 nan 8.190 nan 0.000 0.448 57 E N -1.184 119.007 120.200 -0.014 0.000 2.790 57 E HA 0.201 4.551 4.350 0.000 0.000 0.298 57 E C -2.059 174.534 176.600 -0.010 0.000 1.166 57 E CA -0.471 55.923 56.400 -0.011 0.000 0.924 57 E CB 1.436 31.130 29.700 -0.011 0.000 1.144 57 E HN 0.322 nan 8.360 nan 0.000 0.455 58 V N 3.778 123.687 119.914 -0.008 0.000 2.240 58 V HA 0.279 4.399 4.120 0.000 0.000 0.265 58 V C 0.313 176.404 176.094 -0.006 0.000 1.073 58 V CA -0.450 61.846 62.300 -0.007 0.000 0.857 58 V CB 0.563 32.383 31.823 -0.006 0.000 1.114 58 V HN 0.400 nan 8.190 nan 0.000 0.469 59 V N 3.295 123.205 119.914 -0.007 0.000 3.262 59 V HA 0.980 5.100 4.120 0.000 0.000 0.313 59 V C 0.502 176.593 176.094 -0.006 0.000 1.070 59 V CA 0.527 62.823 62.300 -0.006 0.000 1.049 59 V CB 1.704 33.522 31.823 -0.007 0.000 1.157 59 V HN 0.981 nan 8.190 nan 0.000 0.454 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