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 2wrr_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 -0.036 nan 4.420 nan 0.000 0.219 2 P C -0.586 176.711 177.300 -0.005 0.000 1.501 2 P CA 0.279 63.377 63.100 -0.004 0.000 1.124 2 P CB -0.464 31.234 31.700 -0.004 0.000 1.848 3 R N 1.060 121.557 120.500 -0.006 0.000 3.463 3 R HA -0.144 4.196 4.340 -0.000 0.000 0.150 3 R C 0.318 176.613 176.300 -0.008 0.000 0.738 3 R CA 0.807 56.903 56.100 -0.007 0.000 0.847 3 R CB -0.540 29.756 30.300 -0.006 0.000 1.077 3 R HN 0.493 nan 8.270 nan 0.000 0.301 4 L N 3.223 124.440 121.223 -0.010 0.000 2.307 4 L HA 0.349 4.689 4.340 -0.000 0.000 0.284 4 L C 0.721 177.583 176.870 -0.014 0.000 1.023 4 L CA -0.556 54.277 54.840 -0.012 0.000 0.810 4 L CB 1.570 43.622 42.059 -0.013 0.000 1.231 4 L HN 0.350 nan 8.230 nan 0.000 0.423 5 K N 4.420 124.811 120.400 -0.015 0.000 2.527 5 K HA 0.385 4.705 4.320 -0.000 0.000 0.240 5 K C -1.249 175.339 176.600 -0.020 0.000 0.989 5 K CA -0.397 55.881 56.287 -0.016 0.000 0.985 5 K CB 1.299 33.791 32.500 -0.013 0.000 1.221 5 K HN 0.445 nan 8.250 nan 0.000 0.458 6 V N 0.849 120.748 119.914 -0.026 0.000 2.483 6 V HA 0.582 4.702 4.120 -0.000 0.000 0.295 6 V C -0.485 175.588 176.094 -0.036 0.000 1.035 6 V CA -0.926 61.354 62.300 -0.034 0.000 0.896 6 V CB 1.501 33.299 31.823 -0.042 0.000 0.986 6 V HN 0.621 nan 8.190 nan 0.000 0.447 7 K N 3.901 124.278 120.400 -0.038 0.000 2.274 7 K HA 0.524 4.844 4.320 -0.000 0.000 0.262 7 K C -0.633 175.937 176.600 -0.049 0.000 0.961 7 K CA -0.849 55.416 56.287 -0.037 0.000 0.833 7 K CB 1.901 34.384 32.500 -0.028 0.000 1.102 7 K HN 0.945 nan 8.250 nan 0.000 0.436 8 L N 6.947 128.140 121.223 -0.049 0.000 2.391 8 L HA 0.124 4.464 4.340 -0.000 0.000 0.249 8 L C 0.220 177.059 176.870 -0.051 0.000 1.308 8 L CA -0.354 54.450 54.840 -0.061 0.000 1.209 8 L CB 0.138 42.163 42.059 -0.057 0.000 1.401 8 L HN 0.535 nan 8.230 nan 0.000 0.416 9 V N -0.415 119.471 119.914 -0.048 0.000 3.189 9 V HA 0.375 4.495 4.120 -0.000 0.000 0.366 9 V C 0.249 176.324 176.094 -0.031 0.000 1.313 9 V CA -0.101 62.180 62.300 -0.033 0.000 1.302 9 V CB -0.588 31.222 31.823 -0.022 0.000 1.260 9 V HN 0.487 nan 8.190 nan 0.000 0.484 10 K N 1.183 121.556 120.400 -0.046 0.000 2.739 10 K HA 0.242 4.562 4.320 -0.000 0.000 0.288 10 K C -0.222 176.341 176.600 -0.062 0.000 1.142 10 K CA 0.111 56.374 56.287 -0.039 0.000 1.060 10 K CB 1.788 34.268 32.500 -0.034 0.000 1.338 10 K HN 0.434 nan 8.250 nan 0.000 0.514 11 S N 4.326 120.007 115.700 -0.031 0.000 2.806 11 S HA -0.076 4.394 4.470 -0.000 0.000 0.334 11 S C -0.848 173.724 174.600 -0.045 0.000 1.226 11 S CA -0.069 58.116 58.200 -0.025 0.000 1.017 11 S CB 0.526 63.730 63.200 0.006 0.000 0.712 11 S HN 0.476 nan 8.310 nan 0.000 0.491 12 P HA 0.011 nan 4.420 nan 0.000 0.212 12 P C 0.533 177.862 177.300 0.047 0.000 1.179 12 P CA 0.571 63.640 63.100 -0.052 0.000 0.898 12 P CB -0.331 31.346 31.700 -0.039 0.000 0.775 13 I N 0.862 121.460 120.570 0.048 0.000 3.574 13 I HA -0.153 4.017 4.170 -0.000 0.000 0.322 13 I C 1.612 177.797 176.117 0.112 0.000 1.258 13 I CA 1.461 62.802 61.300 0.068 0.000 1.420 13 I CB -1.072 36.954 38.000 0.043 0.000 1.430 13 I HN 0.381 nan 8.210 nan 0.000 0.497 14 G N 4.231 113.119 108.800 0.147 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 -0.061 174.949 174.900 0.182 0.000 1.725 14 G CA -0.685 44.512 45.100 0.163 0.000 0.941 14 G HN 0.317 nan 8.290 nan 0.000 0.315 15 Y N 2.647 122.964 120.300 0.028 0.000 2.321 15 Y HA 0.401 4.951 4.550 -0.000 0.000 0.353 15 Y C -1.211 174.704 175.900 0.025 0.000 1.276 15 Y CA -0.979 57.140 58.100 0.032 0.000 1.545 15 Y CB -0.501 38.000 38.460 0.068 0.000 1.377 15 Y HN 0.143 nan 8.280 nan 0.000 0.650 16 P HA -0.095 nan 4.420 nan 0.000 0.273 16 P C 0.507 177.863 177.300 0.094 0.000 1.248 16 P CA 0.104 63.264 63.100 0.099 0.000 0.817 16 P CB 0.678 32.431 31.700 0.088 0.000 0.995 17 K N 0.887 121.323 120.400 0.061 0.000 2.005 17 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 17 K C 1.557 178.184 176.600 0.046 0.000 1.044 17 K CA 1.829 58.144 56.287 0.047 0.000 0.942 17 K CB -1.243 31.276 32.500 0.032 0.000 0.727 17 K HN 0.639 nan 8.250 nan 0.000 0.439 18 D N 1.093 121.520 120.400 0.044 0.000 2.228 18 D HA -0.234 4.406 4.640 -0.000 0.000 0.203 18 D C 1.516 177.843 176.300 0.044 0.000 0.988 18 D CA 1.251 55.274 54.000 0.039 0.000 0.864 18 D CB -0.147 40.676 40.800 0.038 0.000 0.928 18 D HN 0.322 nan 8.370 nan 0.000 0.469 19 Q N 0.568 120.409 119.800 0.068 0.000 2.020 19 Q HA -0.063 4.277 4.340 -0.000 0.000 0.198 19 Q C 2.079 178.095 176.000 0.025 0.000 0.974 19 Q CA 1.012 56.856 55.803 0.068 0.000 0.829 19 Q CB -0.105 28.720 28.738 0.144 0.000 0.894 19 Q HN 0.394 nan 8.270 nan 0.000 0.433 20 K N 0.305 120.724 120.400 0.032 0.000 2.574 20 K HA 0.021 4.341 4.320 -0.000 0.000 0.193 20 K C 1.258 177.861 176.600 0.004 0.000 1.035 20 K CA 0.767 57.060 56.287 0.009 0.000 0.982 20 K CB 0.176 32.689 32.500 0.021 0.000 0.795 20 K HN 0.072 nan 8.250 nan 0.000 0.491 21 A N 0.465 123.291 122.820 0.011 0.000 2.470 21 A HA 0.395 4.715 4.320 -0.000 0.000 0.251 21 A C 1.726 179.312 177.584 0.002 0.000 1.245 21 A CA 0.155 52.196 52.037 0.007 0.000 0.932 21 A CB 0.230 19.238 19.000 0.013 0.000 1.037 21 A HN 0.223 nan 8.150 nan 0.000 0.522 22 A N -0.537 122.281 122.820 -0.002 0.000 2.220 22 A HA 0.404 4.724 4.320 -0.000 0.000 0.211 22 A C 1.680 179.249 177.584 -0.025 0.000 1.176 22 A CA 0.519 52.551 52.037 -0.009 0.000 0.834 22 A CB -0.187 18.808 19.000 -0.007 0.000 0.868 22 A HN 0.419 nan 8.150 nan 0.000 0.488 23 L N -1.565 119.640 121.223 -0.028 0.000 2.286 23 L HA 0.195 4.535 4.340 -0.000 0.000 0.203 23 L C 2.025 178.881 176.870 -0.024 0.000 1.068 23 L CA 0.635 55.453 54.840 -0.036 0.000 0.811 23 L CB -0.421 41.610 42.059 -0.046 0.000 0.989 23 L HN 0.158 nan 8.230 nan 0.000 0.467 24 K N 0.938 121.329 120.400 -0.016 0.000 2.643 24 K HA 0.011 4.331 4.320 -0.000 0.000 0.193 24 K C 1.367 177.962 176.600 -0.009 0.000 1.027 24 K CA 0.586 56.867 56.287 -0.010 0.000 1.033 24 K CB 0.131 32.628 32.500 -0.005 0.000 0.827 24 K HN 0.348 nan 8.250 nan 0.000 0.500 25 A N -0.049 122.764 122.820 -0.011 0.000 2.042 25 A HA 0.118 4.438 4.320 -0.000 0.000 0.207 25 A C 1.687 179.263 177.584 -0.012 0.000 1.598 25 A CA -0.134 51.898 52.037 -0.010 0.000 0.818 25 A CB -0.334 18.662 19.000 -0.008 0.000 1.169 25 A HN 0.183 nan 8.150 nan 0.000 0.548 26 L N -0.614 120.599 121.223 -0.018 0.000 1.970 26 L HA 0.076 4.416 4.340 -0.000 0.000 0.212 26 L C 1.570 178.429 176.870 -0.018 0.000 1.071 26 L CA 1.458 56.287 54.840 -0.019 0.000 0.751 26 L CB -0.618 41.425 42.059 -0.027 0.000 0.889 26 L HN 0.706 nan 8.230 nan 0.000 0.432 27 G N 0.095 108.883 108.800 -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 -0.396 174.492 174.900 -0.021 0.000 1.067 27 G CA -0.708 44.381 45.100 -0.017 0.000 0.766 27 G HN 0.137 nan 8.290 nan 0.000 0.484 28 L N 0.282 121.490 121.223 -0.026 0.000 2.313 28 L HA 0.578 4.918 4.340 -0.000 0.000 0.273 28 L C 1.376 178.230 176.870 -0.027 0.000 1.028 28 L CA -1.107 53.716 54.840 -0.029 0.000 0.871 28 L CB 0.651 42.687 42.059 -0.039 0.000 1.242 28 L HN 0.118 nan 8.230 nan 0.000 0.434 29 R N 1.808 122.296 120.500 -0.021 0.000 1.167 29 R HA 0.206 4.546 4.340 -0.000 0.000 0.087 29 R C 0.524 176.813 176.300 -0.019 0.000 0.646 29 R CA -0.216 55.874 56.100 -0.017 0.000 1.985 29 R CB -0.053 30.239 30.300 -0.013 0.000 0.553 29 R HN 0.537 nan 8.270 nan 0.000 0.746 30 R N 0.876 121.367 120.500 -0.015 0.000 2.950 30 R HA -0.091 4.249 4.340 -0.000 0.000 0.277 30 R C 0.553 176.841 176.300 -0.019 0.000 0.984 30 R CA 0.021 56.113 56.100 -0.014 0.000 1.163 30 R CB -0.194 30.099 30.300 -0.011 0.000 1.094 30 R HN 0.296 nan 8.270 nan 0.000 0.482 31 L N 1.070 122.284 121.223 -0.016 0.000 2.456 31 L HA -0.007 4.333 4.340 -0.000 0.000 0.257 31 L C 0.491 177.351 176.870 -0.018 0.000 1.162 31 L CA -0.049 54.780 54.840 -0.019 0.000 0.808 31 L CB 0.716 42.767 42.059 -0.014 0.000 1.136 31 L HN 0.663 nan 8.230 nan 0.000 0.466 32 Q N 0.540 120.329 119.800 -0.020 0.000 2.393 32 Q HA -0.287 4.053 4.340 -0.000 0.000 0.235 32 Q C -0.242 175.747 176.000 -0.018 0.000 0.823 32 Q CA 1.101 56.894 55.803 -0.018 0.000 1.284 32 Q CB -1.407 27.324 28.738 -0.013 0.000 1.669 32 Q HN 0.686 nan 8.270 nan 0.000 0.597 33 Q N 1.227 121.015 119.800 -0.021 0.000 2.390 33 Q HA 0.213 4.553 4.340 -0.000 0.000 0.249 33 Q C 0.163 176.149 176.000 -0.024 0.000 0.996 33 Q CA -0.167 55.624 55.803 -0.020 0.000 0.899 33 Q CB 0.623 29.349 28.738 -0.019 0.000 1.216 33 Q HN 0.253 nan 8.270 nan 0.000 0.465 34 E N 4.081 124.268 120.200 -0.021 0.000 2.318 34 E HA 0.392 4.742 4.350 -0.000 0.000 0.265 34 E C -0.855 175.733 176.600 -0.021 0.000 1.069 34 E CA -0.765 55.621 56.400 -0.023 0.000 0.893 34 E CB 1.575 31.264 29.700 -0.020 0.000 1.076 34 E HN 0.436 nan 8.360 nan 0.000 0.414 35 R N 0.931 121.417 120.500 -0.022 0.000 2.564 35 R HA 0.293 4.633 4.340 -0.000 0.000 0.284 35 R C -1.289 175.000 176.300 -0.018 0.000 1.031 35 R CA -0.756 55.332 56.100 -0.019 0.000 0.904 35 R CB 1.949 32.237 30.300 -0.021 0.000 1.199 35 R HN 0.544 nan 8.270 nan 0.000 0.443 36 V N 3.337 123.242 119.914 -0.015 0.000 2.406 36 V HA 0.652 4.772 4.120 -0.000 0.000 0.272 36 V C -0.333 175.754 176.094 -0.012 0.000 1.043 36 V CA -0.393 61.899 62.300 -0.013 0.000 0.915 36 V CB 0.777 32.594 31.823 -0.011 0.000 0.988 36 V HN 0.690 nan 8.190 nan 0.000 0.466 37 L N 1.618 122.834 121.223 -0.012 0.000 2.720 37 L HA 0.575 4.915 4.340 -0.000 0.000 0.261 37 L C 0.239 177.103 176.870 -0.010 0.000 1.046 37 L CA -0.924 53.910 54.840 -0.011 0.000 0.886 37 L CB 2.433 44.484 42.059 -0.013 0.000 1.493 37 L HN 0.579 nan 8.230 nan 0.000 0.407 38 E N 0.471 120.666 120.200 -0.009 0.000 2.821 38 E HA -0.100 4.250 4.350 -0.000 0.000 0.293 38 E C -0.327 176.268 176.600 -0.008 0.000 1.464 38 E CA 0.835 57.230 56.400 -0.007 0.000 1.387 38 E CB 0.166 29.862 29.700 -0.006 0.000 0.942 38 E HN 0.528 nan 8.360 nan 0.000 0.584 39 D N -0.167 120.229 120.400 -0.006 0.000 3.256 39 D HA 0.040 4.680 4.640 -0.000 0.000 0.332 39 D C -0.993 175.304 176.300 -0.005 0.000 1.327 39 D CA -0.008 53.988 54.000 -0.006 0.000 0.735 39 D CB -0.035 40.762 40.800 -0.006 0.000 1.280 39 D HN 0.356 nan 8.370 nan 0.000 0.572 40 T N -1.277 113.275 114.554 -0.004 0.000 2.910 40 T HA 0.322 4.672 4.350 -0.000 0.000 0.293 40 T C -1.542 173.157 174.700 -0.002 0.000 1.015 40 T CA -1.184 60.914 62.100 -0.003 0.000 1.094 40 T CB 1.891 70.757 68.868 -0.003 0.000 0.968 40 T HN -0.173 nan 8.240 nan 0.000 0.521 41 P HA -0.192 nan 4.420 nan 0.000 0.219 41 P C 1.296 178.596 177.300 0.000 0.000 1.151 41 P CA 1.786 64.886 63.100 0.000 0.000 0.850 41 P CB -0.153 31.547 31.700 0.001 0.000 0.784 42 A N -0.163 122.656 122.820 -0.000 0.000 1.839 42 A HA -0.150 4.170 4.320 -0.000 0.000 0.213 42 A C 1.949 179.532 177.584 -0.002 0.000 1.274 42 A CA 1.380 53.417 52.037 -0.001 0.000 0.608 42 A CB -1.571 17.429 19.000 -0.001 0.000 0.920 42 A HN -0.027 nan 8.150 nan 0.000 0.465 43 I N 0.365 120.932 120.570 -0.004 0.000 2.354 43 I HA -0.333 3.837 4.170 -0.000 0.000 0.258 43 I C 2.419 178.531 176.117 -0.009 0.000 1.111 43 I CA 1.736 63.032 61.300 -0.008 0.000 1.390 43 I CB -1.554 36.441 38.000 -0.009 0.000 1.072 43 I HN 0.399 nan 8.210 nan 0.000 0.441 44 R N 0.377 120.874 120.500 -0.006 0.000 2.064 44 R HA -0.108 4.232 4.340 -0.000 0.000 0.228 44 R C 2.509 178.806 176.300 -0.005 0.000 1.144 44 R CA 1.580 57.677 56.100 -0.006 0.000 0.932 44 R CB -0.942 29.357 30.300 -0.002 0.000 0.833 44 R HN 0.457 nan 8.270 nan 0.000 0.429 45 G N 0.745 109.545 108.800 0.000 0.000 2.505 45 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.220 45 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.220 45 G C 1.082 175.985 174.900 0.004 0.000 1.145 45 G CA 1.037 46.141 45.100 0.006 0.000 0.761 45 G HN 0.434 nan 8.290 nan 0.000 0.571 46 N N -0.444 118.254 118.700 -0.003 0.000 2.609 46 N HA 0.012 4.752 4.740 -0.000 0.000 0.190 46 N C 1.557 177.050 175.510 -0.029 0.000 1.157 46 N CA 0.086 53.130 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 0.267 nan 8.380 nan 0.000 0.448 47 V N -0.108 119.787 119.914 -0.032 0.000 3.151 47 V HA 0.009 4.129 4.120 -0.000 0.000 0.241 47 V C 1.782 177.839 176.094 -0.061 0.000 1.173 47 V CA 0.442 62.708 62.300 -0.057 0.000 1.154 47 V CB 0.252 32.049 31.823 -0.044 0.000 0.898 47 V HN 0.173 nan 8.190 nan 0.000 0.473 48 E N 1.240 121.427 120.200 -0.021 0.000 2.038 48 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 48 E C 1.924 178.544 176.600 0.033 0.000 1.000 48 E CA 1.285 57.690 56.400 0.008 0.000 0.803 48 E CB -0.373 29.342 29.700 0.025 0.000 0.750 48 E HN 0.480 nan 8.360 nan 0.000 0.448 49 K N 1.235 121.661 120.400 0.044 0.000 2.633 49 K HA -0.060 4.260 4.320 -0.000 0.000 0.193 49 K C 0.968 177.617 176.600 0.081 0.000 1.033 49 K CA 0.716 57.074 56.287 0.118 0.000 0.980 49 K CB 0.048 32.598 32.500 0.084 0.000 0.800 49 K HN 0.116 nan 8.250 nan 0.000 0.493 50 V N -5.769 114.004 119.914 -0.235 0.000 3.544 50 V HA 0.302 4.422 4.120 -0.000 0.000 0.298 50 V C 1.202 176.768 176.094 -0.880 0.000 1.580 50 V CA 0.125 61.975 62.300 -0.750 0.000 1.122 50 V CB 0.002 31.616 31.823 -0.349 0.000 0.951 50 V HN 0.060 nan 8.190 nan 0.000 0.448 51 A N 1.352 123.893 122.820 -0.465 0.000 2.204 51 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 51 A C 1.690 179.173 177.584 -0.168 0.000 1.165 51 A CA 2.403 54.315 52.037 -0.207 0.000 0.671 51 A CB -1.006 17.977 19.000 -0.028 0.000 0.792 51 A HN 1.039 nan 8.150 nan 0.000 0.473 52 H N -2.238 116.815 119.070 -0.029 0.000 2.548 52 H HA 0.411 4.967 4.556 -0.000 0.000 0.265 52 H C 1.008 176.282 175.328 -0.089 0.000 0.969 52 H CA 0.594 56.630 56.048 -0.019 0.000 1.155 52 H CB -0.079 29.721 29.762 0.063 0.000 1.394 52 H HN 0.397 nan 8.280 nan 0.000 0.570 53 L N 0.754 121.803 121.223 -0.291 0.000 3.122 53 L HA 0.397 4.737 4.340 -0.000 0.000 0.274 53 L C -0.804 175.967 176.870 -0.164 0.000 1.222 53 L CA -0.268 54.439 54.840 -0.222 0.000 1.028 53 L CB 1.076 42.946 42.059 -0.316 0.000 1.386 53 L HN 0.060 nan 8.230 nan 0.000 0.578 54 V N -0.398 119.429 119.914 -0.145 0.000 3.087 54 V HA 0.382 4.502 4.120 -0.000 0.000 0.306 54 V C -0.619 175.435 176.094 -0.067 0.000 1.187 54 V CA -0.718 61.521 62.300 -0.102 0.000 0.999 54 V CB 3.152 34.906 31.823 -0.116 0.000 1.049 54 V HN 0.135 nan 8.190 nan 0.000 0.431 55 R N 1.532 122.004 120.500 -0.048 0.000 2.247 55 R HA 0.650 4.990 4.340 -0.000 0.000 0.329 55 R C -0.567 175.715 176.300 -0.030 0.000 1.014 55 R CA -0.289 55.792 56.100 -0.031 0.000 0.907 55 R CB 1.615 31.901 30.300 -0.023 0.000 1.146 55 R HN 0.581 nan 8.270 nan 0.000 0.499 56 V N 1.882 121.780 119.914 -0.027 0.000 3.489 56 V HA 0.312 4.432 4.120 -0.000 0.000 0.297 56 V C 0.385 176.469 176.094 -0.017 0.000 1.071 56 V CA -0.243 62.043 62.300 -0.024 0.000 1.074 56 V CB 1.008 32.818 31.823 -0.022 0.000 1.188 56 V HN 0.770 nan 8.190 nan 0.000 0.458 57 E N -1.169 119.022 120.200 -0.014 0.000 2.790 57 E HA 0.206 4.556 4.350 -0.000 0.000 0.298 57 E C -2.065 174.529 176.600 -0.010 0.000 1.166 57 E CA -0.473 55.920 56.400 -0.011 0.000 0.924 57 E CB 1.467 31.161 29.700 -0.011 0.000 1.144 57 E HN 0.322 nan 8.360 nan 0.000 0.455 58 V N 3.734 123.643 119.914 -0.008 0.000 2.240 58 V HA 0.282 4.402 4.120 -0.000 0.000 0.265 58 V C 0.311 176.401 176.094 -0.006 0.000 1.073 58 V CA -0.459 61.837 62.300 -0.007 0.000 0.857 58 V CB 0.566 32.386 31.823 -0.005 0.000 1.114 58 V HN 0.400 nan 8.190 nan 0.000 0.469 59 V N 3.313 123.222 119.914 -0.007 0.000 3.369 59 V HA 0.981 5.101 4.120 -0.000 0.000 0.309 59 V C 0.503 176.593 176.094 -0.006 0.000 1.069 59 V CA 0.524 62.820 62.300 -0.006 0.000 1.042 59 V CB 1.699 33.517 31.823 -0.007 0.000 1.192 59 V HN 0.985 nan 8.190 nan 0.000 0.447 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