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 3kir_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MPRLKVKLVK SPIGYPKDQK AALKALGLRR LQQERVLEDT PAIRGNVEKV DATA SEQUENCE AHLVRVEVV 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 P HA 0.069 nan 4.420 nan 0.000 0.240 2 P C -0.550 176.746 177.300 -0.006 0.000 1.594 2 P CA 0.306 63.403 63.100 -0.005 0.000 1.184 2 P CB -0.276 31.421 31.700 -0.005 0.000 1.915 3 R N 1.065 121.561 120.500 -0.007 0.000 2.467 3 R HA -0.054 4.286 4.340 -0.000 0.000 0.278 3 R C 0.494 176.788 176.300 -0.009 0.000 0.971 3 R CA 0.458 56.554 56.100 -0.008 0.000 1.080 3 R CB -0.011 30.285 30.300 -0.007 0.000 0.855 3 R HN 0.463 nan 8.270 nan 0.000 0.429 4 L N 2.221 123.437 121.223 -0.011 0.000 2.329 4 L HA 0.371 4.711 4.340 -0.000 0.000 0.279 4 L C 0.082 176.943 176.870 -0.014 0.000 1.014 4 L CA -0.490 54.342 54.840 -0.013 0.000 0.814 4 L CB 1.660 43.710 42.059 -0.015 0.000 1.257 4 L HN 0.499 nan 8.230 nan 0.000 0.424 5 K N 3.846 124.237 120.400 -0.015 0.000 2.521 5 K HA 0.427 4.747 4.320 -0.000 0.000 0.248 5 K C -1.081 175.507 176.600 -0.020 0.000 0.978 5 K CA -0.543 55.734 56.287 -0.016 0.000 0.947 5 K CB 1.334 33.826 32.500 -0.013 0.000 1.165 5 K HN 0.443 nan 8.250 nan 0.000 0.445 6 V N 1.239 121.139 119.914 -0.024 0.000 2.439 6 V HA 0.502 4.622 4.120 -0.000 0.000 0.282 6 V C -0.618 175.459 176.094 -0.030 0.000 1.039 6 V CA -0.682 61.599 62.300 -0.031 0.000 0.913 6 V CB 1.163 32.963 31.823 -0.038 0.000 0.983 6 V HN 0.734 nan 8.190 nan 0.000 0.460 7 K N 5.701 126.083 120.400 -0.031 0.000 2.483 7 K HA 0.464 4.784 4.320 -0.000 0.000 0.256 7 K C -0.722 175.858 176.600 -0.034 0.000 0.961 7 K CA -0.806 55.465 56.287 -0.027 0.000 0.873 7 K CB 1.676 34.164 32.500 -0.020 0.000 1.107 7 K HN 0.936 nan 8.250 nan 0.000 0.432 8 L N 7.163 128.365 121.223 -0.035 0.000 2.530 8 L HA 0.091 4.431 4.340 -0.000 0.000 0.273 8 L C 0.152 177.005 176.870 -0.028 0.000 1.141 8 L CA 0.264 55.079 54.840 -0.042 0.000 0.905 8 L CB 0.650 42.686 42.059 -0.038 0.000 1.202 8 L HN 0.737 nan 8.230 nan 0.000 0.473 9 V N 1.859 121.755 119.914 -0.030 0.000 3.380 9 V HA 0.382 4.502 4.120 -0.000 0.000 0.307 9 V C 0.353 176.447 176.094 0.000 0.000 1.434 9 V CA -0.301 61.992 62.300 -0.012 0.000 1.075 9 V CB -0.143 31.674 31.823 -0.010 0.000 0.954 9 V HN 0.768 nan 8.190 nan 0.000 0.444 10 K N 0.737 121.134 120.400 -0.004 0.000 2.535 10 K HA 0.478 4.798 4.320 -0.000 0.000 0.250 10 K C -0.434 176.195 176.600 0.049 0.000 0.948 10 K CA -0.276 56.030 56.287 0.032 0.000 0.796 10 K CB 2.256 34.783 32.500 0.044 0.000 1.216 10 K HN 0.165 nan 8.250 nan 0.000 0.432 11 S N 4.262 120.014 115.700 0.087 0.000 2.544 11 S HA 0.079 4.549 4.470 -0.000 0.000 0.290 11 S C -1.337 173.386 174.600 0.206 0.000 1.276 11 S CA -1.009 57.255 58.200 0.107 0.000 1.075 11 S CB 0.579 63.835 63.200 0.092 0.000 0.849 11 S HN 0.520 nan 8.310 nan 0.000 0.494 12 P HA 0.108 nan 4.420 nan 0.000 0.249 12 P C 0.112 177.614 177.300 0.338 0.000 1.229 12 P CA 0.144 63.424 63.100 0.300 0.000 0.788 12 P CB -0.125 31.645 31.700 0.116 0.000 1.072 13 I N 1.051 121.733 120.570 0.187 0.000 2.792 13 I HA 0.066 4.236 4.170 -0.000 0.000 0.284 13 I C 1.426 177.556 176.117 0.022 0.000 1.166 13 I CA 1.283 62.638 61.300 0.091 0.000 1.375 13 I CB -0.917 37.114 38.000 0.052 0.000 1.421 13 I HN 0.175 nan 8.210 nan 0.000 0.544 14 G N 4.448 113.237 108.800 -0.018 0.000 2.192 14 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.193 14 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.193 14 G C -0.246 174.479 174.900 -0.292 0.000 0.999 14 G CA -0.692 44.310 45.100 -0.164 0.000 0.659 14 G HN 0.499 nan 8.290 nan 0.000 0.503 15 Y N 0.434 120.751 120.300 0.028 0.000 2.496 15 Y HA 0.584 5.134 4.550 -0.000 0.000 0.331 15 Y C -1.771 174.149 175.900 0.033 0.000 1.140 15 Y CA -2.302 55.821 58.100 0.039 0.000 1.166 15 Y CB 1.220 39.730 38.460 0.084 0.000 1.249 15 Y HN -0.063 nan 8.280 nan 0.000 0.479 16 P HA -0.092 nan 4.420 nan 0.000 0.266 16 P C 0.416 177.777 177.300 0.102 0.000 1.180 16 P CA 0.057 63.228 63.100 0.118 0.000 0.765 16 P CB 0.781 32.547 31.700 0.111 0.000 0.806 17 K N 2.633 123.072 120.400 0.065 0.000 2.015 17 K HA -0.200 4.120 4.320 -0.000 0.000 0.216 17 K C 1.554 178.183 176.600 0.048 0.000 1.052 17 K CA 2.251 58.568 56.287 0.050 0.000 0.937 17 K CB -1.120 31.400 32.500 0.034 0.000 0.719 17 K HN 0.679 nan 8.250 nan 0.000 0.446 18 D N 0.862 121.288 120.400 0.044 0.000 2.154 18 D HA -0.268 4.372 4.640 -0.000 0.000 0.190 18 D C 1.723 178.045 176.300 0.035 0.000 1.003 18 D CA 1.628 55.650 54.000 0.036 0.000 0.849 18 D CB -0.677 40.144 40.800 0.036 0.000 0.942 18 D HN 0.375 nan 8.370 nan 0.000 0.446 19 Q N 0.513 120.346 119.800 0.055 0.000 2.096 19 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 19 Q C 2.355 178.365 176.000 0.017 0.000 0.982 19 Q CA 1.279 57.105 55.803 0.038 0.000 0.850 19 Q CB -0.171 28.617 28.738 0.083 0.000 0.901 19 Q HN 0.381 nan 8.270 nan 0.000 0.422 20 K N 0.002 120.429 120.400 0.044 0.000 2.217 20 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 20 K C 1.959 178.568 176.600 0.015 0.000 1.051 20 K CA 0.804 57.111 56.287 0.033 0.000 0.952 20 K CB 0.021 32.553 32.500 0.053 0.000 0.736 20 K HN 0.147 nan 8.250 nan 0.000 0.453 21 A N 0.916 123.746 122.820 0.016 0.000 1.929 21 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 21 A C 2.241 179.824 177.584 -0.002 0.000 1.176 21 A CA 1.442 53.484 52.037 0.008 0.000 0.628 21 A CB -0.408 18.599 19.000 0.011 0.000 0.816 21 A HN 0.323 nan 8.150 nan 0.000 0.444 22 A N 0.055 122.871 122.820 -0.007 0.000 1.902 22 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 22 A C 2.128 179.695 177.584 -0.028 0.000 1.181 22 A CA 1.543 53.569 52.037 -0.019 0.000 0.623 22 A CB -0.663 18.320 19.000 -0.029 0.000 0.818 22 A HN 0.457 nan 8.150 nan 0.000 0.443 23 L N -0.481 120.722 121.223 -0.033 0.000 2.042 23 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 23 L C 2.615 179.472 176.870 -0.022 0.000 1.076 23 L CA 2.093 56.912 54.840 -0.036 0.000 0.749 23 L CB -0.382 41.656 42.059 -0.035 0.000 0.893 23 L HN 0.507 nan 8.230 nan 0.000 0.432 24 K N 0.268 120.660 120.400 -0.013 0.000 2.057 24 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 24 K C 2.127 178.721 176.600 -0.009 0.000 1.049 24 K CA 1.371 57.654 56.287 -0.008 0.000 0.931 24 K CB -0.138 32.361 32.500 -0.002 0.000 0.714 24 K HN 0.264 nan 8.250 nan 0.000 0.440 25 A N 1.127 123.940 122.820 -0.011 0.000 1.933 25 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 25 A C 1.989 179.564 177.584 -0.014 0.000 1.175 25 A CA 1.212 53.242 52.037 -0.011 0.000 0.628 25 A CB -0.462 18.532 19.000 -0.011 0.000 0.814 25 A HN 0.354 nan 8.150 nan 0.000 0.444 26 L N -1.527 119.684 121.223 -0.019 0.000 2.492 26 L HA 0.158 4.498 4.340 -0.000 0.000 0.223 26 L C 1.697 178.556 176.870 -0.019 0.000 1.132 26 L CA 0.565 55.392 54.840 -0.022 0.000 0.850 26 L CB -0.322 41.719 42.059 -0.031 0.000 0.966 26 L HN 0.597 nan 8.230 nan 0.000 0.454 27 G N 0.712 109.503 108.800 -0.016 0.000 2.143 27 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.249 27 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.249 27 G C 0.139 175.031 174.900 -0.014 0.000 0.981 27 G CA -0.298 44.794 45.100 -0.013 0.000 0.665 27 G HN 0.221 nan 8.290 nan 0.000 0.528 28 L N 0.220 121.432 121.223 -0.018 0.000 2.261 28 L HA 0.491 4.831 4.340 -0.000 0.000 0.289 28 L C 1.644 178.506 176.870 -0.013 0.000 1.059 28 L CA -0.698 54.131 54.840 -0.019 0.000 0.816 28 L CB 0.873 42.915 42.059 -0.029 0.000 1.191 28 L HN 0.186 nan 8.230 nan 0.000 0.431 29 R N 2.302 122.797 120.500 -0.009 0.000 2.076 29 R HA 0.241 4.581 4.340 -0.000 0.000 0.203 29 R C 0.277 176.577 176.300 -0.001 0.000 1.229 29 R CA -0.199 55.899 56.100 -0.003 0.000 1.094 29 R CB 0.263 30.562 30.300 -0.001 0.000 0.991 29 R HN 0.519 nan 8.270 nan 0.000 0.471 30 R N 1.354 121.853 120.500 -0.002 0.000 2.500 30 R HA 0.319 4.659 4.340 -0.000 0.000 0.275 30 R C 0.095 176.395 176.300 -0.001 0.000 1.051 30 R CA -0.515 55.586 56.100 0.001 0.000 1.088 30 R CB 0.815 31.115 30.300 0.001 0.000 1.063 30 R HN -0.001 nan 8.270 nan 0.000 0.511 31 L N 2.454 123.678 121.223 0.002 0.000 2.473 31 L HA -0.075 4.265 4.340 -0.000 0.000 0.268 31 L C 0.675 177.544 176.870 -0.002 0.000 1.215 31 L CA 0.373 55.214 54.840 0.001 0.000 0.823 31 L CB 0.470 42.534 42.059 0.007 0.000 1.099 31 L HN 0.777 nan 8.230 nan 0.000 0.483 32 Q N -0.874 118.923 119.800 -0.005 0.000 2.253 32 Q HA -0.270 4.070 4.340 -0.000 0.000 0.186 32 Q C 0.268 176.263 176.000 -0.007 0.000 0.624 32 Q CA 1.246 57.046 55.803 -0.005 0.000 1.417 32 Q CB -1.169 27.568 28.738 -0.002 0.000 1.543 32 Q HN 0.778 nan 8.270 nan 0.000 0.809 33 Q N 1.256 121.051 119.800 -0.008 0.000 2.313 33 Q HA 0.197 4.537 4.340 -0.000 0.000 0.266 33 Q C -0.565 175.427 176.000 -0.013 0.000 0.989 33 Q CA 0.424 56.221 55.803 -0.009 0.000 0.890 33 Q CB 0.547 29.280 28.738 -0.009 0.000 1.200 33 Q HN 0.165 nan 8.270 nan 0.000 0.396 34 E N 3.830 124.022 120.200 -0.012 0.000 2.202 34 E HA 0.492 4.842 4.350 -0.000 0.000 0.272 34 E C -0.855 175.737 176.600 -0.013 0.000 0.951 34 E CA -0.703 55.689 56.400 -0.014 0.000 0.813 34 E CB 1.759 31.452 29.700 -0.012 0.000 1.151 34 E HN 0.403 nan 8.360 nan 0.000 0.398 35 R N 1.421 121.912 120.500 -0.016 0.000 2.512 35 R HA 0.208 4.548 4.340 -0.000 0.000 0.291 35 R C -1.088 175.203 176.300 -0.015 0.000 1.097 35 R CA -0.575 55.516 56.100 -0.014 0.000 0.940 35 R CB 1.758 32.048 30.300 -0.016 0.000 1.198 35 R HN 0.424 nan 8.270 nan 0.000 0.429 36 V N 2.885 122.791 119.914 -0.012 0.000 2.427 36 V HA 0.464 4.584 4.120 -0.000 0.000 0.268 36 V C 0.025 176.112 176.094 -0.011 0.000 1.046 36 V CA -0.419 61.874 62.300 -0.011 0.000 0.970 36 V CB 0.376 32.194 31.823 -0.009 0.000 1.001 36 V HN 0.534 nan 8.190 nan 0.000 0.476 37 L N 2.706 123.922 121.223 -0.012 0.000 2.256 37 L HA 0.662 5.002 4.340 -0.000 0.000 0.261 37 L C 0.952 177.816 176.870 -0.011 0.000 1.022 37 L CA -0.974 53.859 54.840 -0.012 0.000 0.828 37 L CB 1.265 43.316 42.059 -0.014 0.000 1.374 37 L HN 0.486 nan 8.230 nan 0.000 0.436 38 E N 0.515 120.709 120.200 -0.010 0.000 4.494 38 E HA -0.109 4.241 4.350 -0.000 0.000 0.580 38 E C -0.355 176.239 176.600 -0.009 0.000 0.917 38 E CA 0.809 57.204 56.400 -0.009 0.000 3.932 38 E CB 0.079 29.774 29.700 -0.008 0.000 2.079 38 E HN 0.691 nan 8.360 nan 0.000 0.319 39 D N -1.245 119.150 120.400 -0.009 0.000 2.742 39 D HA 0.006 4.646 4.640 -0.000 0.000 0.302 39 D C -0.762 175.533 176.300 -0.008 0.000 1.588 39 D CA 0.348 54.342 54.000 -0.009 0.000 0.873 39 D CB 0.059 40.854 40.800 -0.008 0.000 1.418 39 D HN 0.304 nan 8.370 nan 0.000 0.420 40 T N -2.245 112.304 114.554 -0.008 0.000 2.716 40 T HA 0.086 4.436 4.350 -0.000 0.000 0.335 40 T C -1.468 173.228 174.700 -0.007 0.000 1.081 40 T CA -0.626 61.470 62.100 -0.006 0.000 1.073 40 T CB 0.650 69.515 68.868 -0.006 0.000 0.993 40 T HN -0.205 nan 8.240 nan 0.000 0.547 41 P HA 0.087 nan 4.420 nan 0.000 0.221 41 P C 1.538 178.834 177.300 -0.007 0.000 1.150 41 P CA 1.138 64.235 63.100 -0.006 0.000 0.800 41 P CB -0.273 31.425 31.700 -0.004 0.000 0.787 42 A N -0.210 122.606 122.820 -0.007 0.000 1.872 42 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 42 A C 1.943 179.521 177.584 -0.010 0.000 1.187 42 A CA 1.190 53.223 52.037 -0.007 0.000 0.614 42 A CB -1.419 17.578 19.000 -0.006 0.000 0.826 42 A HN 0.017 nan 8.150 nan 0.000 0.442 43 I N -0.450 120.114 120.570 -0.011 0.000 2.916 43 I HA -0.082 4.088 4.170 -0.000 0.000 0.267 43 I C 2.298 178.405 176.117 -0.017 0.000 1.263 43 I CA 1.222 62.513 61.300 -0.014 0.000 1.471 43 I CB -1.054 36.938 38.000 -0.013 0.000 1.089 43 I HN 0.365 nan 8.210 nan 0.000 0.468 44 R N 0.198 120.689 120.500 -0.015 0.000 2.156 44 R HA 0.066 4.406 4.340 -0.000 0.000 0.207 44 R C 2.376 178.666 176.300 -0.018 0.000 1.040 44 R CA 0.778 56.868 56.100 -0.017 0.000 1.013 44 R CB -0.207 30.085 30.300 -0.013 0.000 0.931 44 R HN 0.318 nan 8.270 nan 0.000 0.465 45 G N 0.544 109.336 108.800 -0.014 0.000 2.476 45 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 45 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 45 G C 1.011 175.901 174.900 -0.017 0.000 1.164 45 G CA 1.129 46.221 45.100 -0.012 0.000 0.768 45 G HN 0.385 nan 8.290 nan 0.000 0.560 46 N N -0.501 118.186 118.700 -0.021 0.000 2.494 46 N HA 0.031 4.771 4.740 -0.000 0.000 0.182 46 N C 1.874 177.356 175.510 -0.047 0.000 1.076 46 N CA 0.161 53.194 53.050 -0.030 0.000 0.908 46 N CB 0.265 38.736 38.487 -0.026 0.000 0.967 46 N HN 0.236 nan 8.380 nan 0.000 0.449 47 V N 0.726 120.613 119.914 -0.045 0.000 2.825 47 V HA -0.029 4.091 4.120 -0.000 0.000 0.246 47 V C 1.943 177.997 176.094 -0.066 0.000 1.068 47 V CA 1.016 63.281 62.300 -0.059 0.000 1.088 47 V CB -0.125 31.671 31.823 -0.045 0.000 0.733 47 V HN 0.215 nan 8.190 nan 0.000 0.468 48 E N 0.868 121.042 120.200 -0.043 0.000 2.047 48 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 48 E C 2.118 178.697 176.600 -0.035 0.000 0.987 48 E CA 1.238 57.619 56.400 -0.031 0.000 0.799 48 E CB -0.204 29.488 29.700 -0.013 0.000 0.752 48 E HN 0.528 nan 8.360 nan 0.000 0.449 49 K N 1.042 121.422 120.400 -0.033 0.000 2.044 49 K HA -0.151 4.168 4.320 -0.000 0.000 0.210 49 K C 1.869 178.420 176.600 -0.083 0.000 1.049 49 K CA 1.862 58.137 56.287 -0.020 0.000 0.927 49 K CB 0.051 32.541 32.500 -0.016 0.000 0.713 49 K HN 0.129 nan 8.250 nan 0.000 0.443 50 V N -2.475 117.318 119.914 -0.201 0.000 3.421 50 V HA 0.347 4.467 4.120 -0.000 0.000 0.316 50 V C 1.508 177.263 176.094 -0.565 0.000 1.347 50 V CA 0.469 62.486 62.300 -0.472 0.000 1.183 50 V CB -0.171 31.461 31.823 -0.319 0.000 1.092 50 V HN 0.258 nan 8.190 nan 0.000 0.433 51 A N 2.095 124.721 122.820 -0.323 0.000 1.971 51 A HA -0.298 4.022 4.320 -0.000 0.000 0.222 51 A C 1.961 179.423 177.584 -0.203 0.000 1.182 51 A CA 2.730 54.654 52.037 -0.187 0.000 0.649 51 A CB -1.054 17.914 19.000 -0.053 0.000 0.818 51 A HN 1.058 nan 8.150 nan 0.000 0.458 52 H N -1.981 117.033 119.070 -0.094 0.000 2.556 52 H HA 0.370 4.926 4.556 -0.000 0.000 0.268 52 H C 1.200 176.449 175.328 -0.132 0.000 0.996 52 H CA 1.050 57.039 56.048 -0.098 0.000 1.157 52 H CB -0.310 29.394 29.762 -0.097 0.000 1.355 52 H HN 0.436 nan 8.280 nan 0.000 0.597 53 L N -0.189 120.805 121.223 -0.382 0.000 2.717 53 L HA 0.284 4.624 4.340 -0.000 0.000 0.239 53 L C -0.154 176.622 176.870 -0.156 0.000 1.086 53 L CA -0.230 54.465 54.840 -0.242 0.000 0.897 53 L CB 0.858 42.714 42.059 -0.338 0.000 1.214 53 L HN 0.077 nan 8.230 nan 0.000 0.508 54 V N -0.040 119.770 119.914 -0.172 0.000 2.881 54 V HA 0.422 4.542 4.120 -0.000 0.000 0.316 54 V C -0.386 175.663 176.094 -0.075 0.000 1.070 54 V CA -0.721 61.513 62.300 -0.110 0.000 0.976 54 V CB 2.222 33.975 31.823 -0.116 0.000 1.038 54 V HN 0.152 nan 8.190 nan 0.000 0.446 55 R N 1.509 121.978 120.500 -0.051 0.000 2.435 55 R HA 0.683 5.023 4.340 -0.000 0.000 0.308 55 R C -1.685 174.596 176.300 -0.031 0.000 0.975 55 R CA -0.278 55.801 56.100 -0.034 0.000 0.867 55 R CB 1.653 31.939 30.300 -0.023 0.000 1.171 55 R HN 0.594 nan 8.270 nan 0.000 0.470 56 V N 3.345 123.241 119.914 -0.030 0.000 2.532 56 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 56 V C 0.041 176.124 176.094 -0.018 0.000 1.041 56 V CA -0.536 61.749 62.300 -0.026 0.000 0.926 56 V CB 1.654 33.461 31.823 -0.028 0.000 0.992 56 V HN 0.795 nan 8.190 nan 0.000 0.457 57 E N 1.906 122.096 120.200 -0.016 0.000 2.392 57 E HA 0.702 5.052 4.350 -0.000 0.000 0.269 57 E C -1.859 174.734 176.600 -0.011 0.000 0.924 57 E CA -0.700 55.692 56.400 -0.012 0.000 0.784 57 E CB 2.509 32.202 29.700 -0.011 0.000 1.292 57 E HN 0.431 nan 8.360 nan 0.000 0.447 58 V N 2.632 122.541 119.914 -0.009 0.000 2.334 58 V HA 0.431 4.551 4.120 -0.000 0.000 0.281 58 V C -0.171 175.919 176.094 -0.007 0.000 1.016 58 V CA -0.582 61.713 62.300 -0.008 0.000 0.832 58 V CB 0.842 32.661 31.823 -0.007 0.000 0.999 58 V HN 0.445 nan 8.190 nan 0.000 0.439 59 V N 0.000 119.910 119.914 -0.007 0.000 0.000 59 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 59 V CA 0.000 62.296 62.300 -0.006 0.000 0.000 59 V CB 0.000 31.819 31.823 -0.007 0.000 0.000 59 V HN 0.000 nan 8.190 nan 0.000 0.000