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 3kit_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 0.062 nan 4.420 nan 0.000 0.240 2 P C -0.535 176.761 177.300 -0.006 0.000 1.594 2 P CA 0.325 63.422 63.100 -0.005 0.000 1.184 2 P CB -0.279 31.418 31.700 -0.005 0.000 1.915 3 R N 1.045 121.541 120.500 -0.007 0.000 2.467 3 R HA -0.056 4.284 4.340 -0.000 0.000 0.278 3 R C 0.500 176.794 176.300 -0.009 0.000 0.971 3 R CA 0.460 56.555 56.100 -0.008 0.000 1.080 3 R CB -0.010 30.286 30.300 -0.007 0.000 0.855 3 R HN 0.462 nan 8.270 nan 0.000 0.429 4 L N 2.244 123.461 121.223 -0.011 0.000 2.329 4 L HA 0.370 4.710 4.340 -0.000 0.000 0.279 4 L C 0.080 176.942 176.870 -0.014 0.000 1.014 4 L CA -0.484 54.348 54.840 -0.013 0.000 0.814 4 L CB 1.651 43.700 42.059 -0.015 0.000 1.257 4 L HN 0.500 nan 8.230 nan 0.000 0.424 5 K N 3.863 124.254 120.400 -0.015 0.000 2.521 5 K HA 0.424 4.744 4.320 -0.000 0.000 0.248 5 K C -1.079 175.509 176.600 -0.020 0.000 0.978 5 K CA -0.547 55.731 56.287 -0.016 0.000 0.947 5 K CB 1.354 33.847 32.500 -0.013 0.000 1.165 5 K HN 0.442 nan 8.250 nan 0.000 0.445 6 V N 1.323 121.223 119.914 -0.024 0.000 2.407 6 V HA 0.492 4.612 4.120 -0.000 0.000 0.278 6 V C -0.611 175.465 176.094 -0.030 0.000 1.037 6 V CA -0.669 61.613 62.300 -0.031 0.000 0.900 6 V CB 1.118 32.918 31.823 -0.038 0.000 0.983 6 V HN 0.739 nan 8.190 nan 0.000 0.459 7 K N 5.831 126.212 120.400 -0.032 0.000 2.425 7 K HA 0.469 4.789 4.320 -0.000 0.000 0.259 7 K C -0.716 175.863 176.600 -0.035 0.000 0.978 7 K CA -0.811 55.459 56.287 -0.028 0.000 0.883 7 K CB 1.688 34.176 32.500 -0.021 0.000 1.110 7 K HN 0.935 nan 8.250 nan 0.000 0.436 8 L N 7.132 128.333 121.223 -0.036 0.000 2.530 8 L HA 0.095 4.435 4.340 -0.000 0.000 0.273 8 L C 0.141 176.993 176.870 -0.030 0.000 1.141 8 L CA 0.245 55.059 54.840 -0.043 0.000 0.905 8 L CB 0.698 42.733 42.059 -0.039 0.000 1.202 8 L HN 0.748 nan 8.230 nan 0.000 0.473 9 V N 1.833 121.728 119.914 -0.032 0.000 3.380 9 V HA 0.382 4.502 4.120 -0.000 0.000 0.307 9 V C 0.347 176.440 176.094 -0.002 0.000 1.434 9 V CA -0.307 61.985 62.300 -0.014 0.000 1.075 9 V CB -0.122 31.694 31.823 -0.011 0.000 0.954 9 V HN 0.769 nan 8.190 nan 0.000 0.444 10 K N 0.795 121.191 120.400 -0.007 0.000 2.535 10 K HA 0.482 4.802 4.320 -0.000 0.000 0.250 10 K C -0.412 176.214 176.600 0.043 0.000 0.948 10 K CA -0.278 56.025 56.287 0.028 0.000 0.796 10 K CB 2.243 34.766 32.500 0.039 0.000 1.216 10 K HN 0.166 nan 8.250 nan 0.000 0.432 11 S N 4.337 120.086 115.700 0.083 0.000 2.544 11 S HA 0.074 4.544 4.470 -0.000 0.000 0.290 11 S C -1.332 173.388 174.600 0.200 0.000 1.276 11 S CA -1.000 57.263 58.200 0.104 0.000 1.075 11 S CB 0.562 63.817 63.200 0.092 0.000 0.849 11 S HN 0.516 nan 8.310 nan 0.000 0.494 12 P HA 0.104 nan 4.420 nan 0.000 0.245 12 P C 0.106 177.610 177.300 0.339 0.000 1.212 12 P CA 0.144 63.416 63.100 0.286 0.000 0.774 12 P CB -0.131 31.633 31.700 0.107 0.000 0.999 13 I N 1.012 121.698 120.570 0.192 0.000 2.792 13 I HA 0.069 4.239 4.170 -0.000 0.000 0.284 13 I C 1.439 177.577 176.117 0.035 0.000 1.166 13 I CA 1.257 62.616 61.300 0.098 0.000 1.375 13 I CB -0.875 37.159 38.000 0.056 0.000 1.421 13 I HN 0.174 nan 8.210 nan 0.000 0.544 14 G N 4.481 113.278 108.800 -0.005 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 -0.230 174.507 174.900 -0.272 0.000 0.999 14 G CA -0.688 44.321 45.100 -0.152 0.000 0.659 14 G HN 0.494 nan 8.290 nan 0.000 0.503 15 Y N 0.567 120.884 120.300 0.029 0.000 2.457 15 Y HA 0.583 5.133 4.550 -0.000 0.000 0.333 15 Y C -1.754 174.166 175.900 0.033 0.000 1.119 15 Y CA -2.281 55.843 58.100 0.039 0.000 1.143 15 Y CB 1.167 39.678 38.460 0.085 0.000 1.230 15 Y HN -0.063 nan 8.280 nan 0.000 0.469 16 P HA -0.094 nan 4.420 nan 0.000 0.268 16 P C 0.420 177.781 177.300 0.101 0.000 1.189 16 P CA 0.041 63.211 63.100 0.117 0.000 0.771 16 P CB 0.784 32.549 31.700 0.109 0.000 0.822 17 K N 2.581 123.020 120.400 0.064 0.000 2.015 17 K HA -0.199 4.121 4.320 -0.000 0.000 0.216 17 K C 1.558 178.186 176.600 0.047 0.000 1.052 17 K CA 2.254 58.571 56.287 0.050 0.000 0.937 17 K CB -1.132 31.388 32.500 0.034 0.000 0.719 17 K HN 0.680 nan 8.250 nan 0.000 0.446 18 D N 0.847 121.273 120.400 0.044 0.000 2.154 18 D HA -0.267 4.373 4.640 -0.000 0.000 0.190 18 D C 1.722 178.043 176.300 0.035 0.000 1.003 18 D CA 1.618 55.640 54.000 0.035 0.000 0.849 18 D CB -0.666 40.155 40.800 0.036 0.000 0.942 18 D HN 0.375 nan 8.370 nan 0.000 0.446 19 Q N 0.503 120.336 119.800 0.055 0.000 2.135 19 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 19 Q C 2.347 178.358 176.000 0.017 0.000 0.981 19 Q CA 1.257 57.084 55.803 0.039 0.000 0.856 19 Q CB -0.159 28.630 28.738 0.085 0.000 0.902 19 Q HN 0.380 nan 8.270 nan 0.000 0.425 20 K N 0.008 120.434 120.400 0.043 0.000 2.217 20 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 20 K C 1.969 178.578 176.600 0.014 0.000 1.051 20 K CA 0.793 57.099 56.287 0.032 0.000 0.952 20 K CB 0.022 32.553 32.500 0.051 0.000 0.736 20 K HN 0.143 nan 8.250 nan 0.000 0.453 21 A N 0.962 123.791 122.820 0.015 0.000 1.929 21 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 21 A C 2.246 179.829 177.584 -0.002 0.000 1.176 21 A CA 1.488 53.529 52.037 0.008 0.000 0.628 21 A CB -0.425 18.582 19.000 0.011 0.000 0.816 21 A HN 0.325 nan 8.150 nan 0.000 0.444 22 A N 0.032 122.847 122.820 -0.007 0.000 1.902 22 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 22 A C 2.125 179.692 177.584 -0.028 0.000 1.181 22 A CA 1.533 53.558 52.037 -0.019 0.000 0.623 22 A CB -0.666 18.318 19.000 -0.028 0.000 0.818 22 A HN 0.457 nan 8.150 nan 0.000 0.443 23 L N -0.464 120.739 121.223 -0.033 0.000 2.042 23 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 23 L C 2.611 179.467 176.870 -0.022 0.000 1.076 23 L CA 2.103 56.921 54.840 -0.036 0.000 0.749 23 L CB -0.381 41.656 42.059 -0.036 0.000 0.893 23 L HN 0.507 nan 8.230 nan 0.000 0.432 24 K N 0.242 120.634 120.400 -0.013 0.000 2.057 24 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 24 K C 2.129 178.723 176.600 -0.010 0.000 1.049 24 K CA 1.355 57.637 56.287 -0.008 0.000 0.931 24 K CB -0.135 32.363 32.500 -0.003 0.000 0.714 24 K HN 0.263 nan 8.250 nan 0.000 0.440 25 A N 1.090 123.904 122.820 -0.011 0.000 1.972 25 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 25 A C 1.977 179.553 177.584 -0.014 0.000 1.169 25 A CA 1.183 53.213 52.037 -0.011 0.000 0.635 25 A CB -0.447 18.546 19.000 -0.011 0.000 0.810 25 A HN 0.352 nan 8.150 nan 0.000 0.446 26 L N -1.516 119.695 121.223 -0.020 0.000 2.554 26 L HA 0.166 4.506 4.340 -0.000 0.000 0.226 26 L C 1.684 178.543 176.870 -0.019 0.000 1.137 26 L CA 0.556 55.383 54.840 -0.022 0.000 0.863 26 L CB -0.293 41.747 42.059 -0.031 0.000 0.985 26 L HN 0.592 nan 8.230 nan 0.000 0.451 27 G N 0.717 109.507 108.800 -0.016 0.000 2.136 27 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.242 27 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.242 27 G C 0.134 175.025 174.900 -0.014 0.000 0.989 27 G CA -0.298 44.794 45.100 -0.013 0.000 0.682 27 G HN 0.220 nan 8.290 nan 0.000 0.522 28 L N 0.174 121.386 121.223 -0.019 0.000 2.260 28 L HA 0.499 4.839 4.340 -0.000 0.000 0.289 28 L C 1.638 178.499 176.870 -0.014 0.000 1.057 28 L CA -0.703 54.125 54.840 -0.020 0.000 0.811 28 L CB 0.901 42.943 42.059 -0.030 0.000 1.184 28 L HN 0.185 nan 8.230 nan 0.000 0.429 29 R N 2.291 122.785 120.500 -0.009 0.000 2.076 29 R HA 0.244 4.584 4.340 -0.000 0.000 0.203 29 R C 0.265 176.564 176.300 -0.002 0.000 1.229 29 R CA -0.210 55.888 56.100 -0.004 0.000 1.094 29 R CB 0.276 30.574 30.300 -0.002 0.000 0.991 29 R HN 0.520 nan 8.270 nan 0.000 0.471 30 R N 1.345 121.843 120.500 -0.002 0.000 2.500 30 R HA 0.326 4.666 4.340 -0.000 0.000 0.275 30 R C 0.086 176.385 176.300 -0.002 0.000 1.051 30 R CA -0.528 55.572 56.100 0.000 0.000 1.088 30 R CB 0.832 31.132 30.300 0.000 0.000 1.063 30 R HN -0.007 nan 8.270 nan 0.000 0.511 31 L N 2.450 123.674 121.223 0.001 0.000 2.473 31 L HA -0.076 4.264 4.340 -0.000 0.000 0.268 31 L C 0.683 177.552 176.870 -0.003 0.000 1.215 31 L CA 0.362 55.202 54.840 -0.000 0.000 0.823 31 L CB 0.452 42.515 42.059 0.006 0.000 1.099 31 L HN 0.775 nan 8.230 nan 0.000 0.483 32 Q N -0.893 118.903 119.800 -0.005 0.000 2.253 32 Q HA -0.272 4.068 4.340 -0.000 0.000 0.186 32 Q C 0.272 176.267 176.000 -0.008 0.000 0.624 32 Q CA 1.251 57.050 55.803 -0.006 0.000 1.417 32 Q CB -1.175 27.562 28.738 -0.002 0.000 1.543 32 Q HN 0.778 nan 8.270 nan 0.000 0.809 33 Q N 1.243 121.037 119.800 -0.009 0.000 2.313 33 Q HA 0.197 4.537 4.340 -0.000 0.000 0.266 33 Q C -0.561 175.431 176.000 -0.013 0.000 0.989 33 Q CA 0.423 56.220 55.803 -0.010 0.000 0.890 33 Q CB 0.550 29.282 28.738 -0.009 0.000 1.200 33 Q HN 0.165 nan 8.270 nan 0.000 0.396 34 E N 3.809 124.001 120.200 -0.012 0.000 2.202 34 E HA 0.495 4.845 4.350 -0.000 0.000 0.272 34 E C -0.860 175.732 176.600 -0.014 0.000 0.951 34 E CA -0.709 55.683 56.400 -0.014 0.000 0.813 34 E CB 1.766 31.459 29.700 -0.012 0.000 1.151 34 E HN 0.405 nan 8.360 nan 0.000 0.398 35 R N 1.402 121.892 120.500 -0.016 0.000 2.512 35 R HA 0.209 4.549 4.340 -0.000 0.000 0.291 35 R C -1.099 175.192 176.300 -0.015 0.000 1.097 35 R CA -0.574 55.517 56.100 -0.015 0.000 0.940 35 R CB 1.762 32.052 30.300 -0.016 0.000 1.198 35 R HN 0.423 nan 8.270 nan 0.000 0.429 36 V N 2.882 122.789 119.914 -0.012 0.000 2.427 36 V HA 0.468 4.588 4.120 -0.000 0.000 0.268 36 V C 0.033 176.120 176.094 -0.011 0.000 1.046 36 V CA -0.432 61.861 62.300 -0.012 0.000 0.970 36 V CB 0.391 32.209 31.823 -0.009 0.000 1.001 36 V HN 0.535 nan 8.190 nan 0.000 0.476 37 L N 2.679 123.895 121.223 -0.012 0.000 2.256 37 L HA 0.664 5.004 4.340 -0.000 0.000 0.261 37 L C 0.948 177.811 176.870 -0.011 0.000 1.022 37 L CA -0.978 53.855 54.840 -0.012 0.000 0.828 37 L CB 1.236 43.287 42.059 -0.014 0.000 1.374 37 L HN 0.485 nan 8.230 nan 0.000 0.436 38 E N 0.483 120.677 120.200 -0.010 0.000 4.472 38 E HA -0.103 4.247 4.350 -0.000 0.000 0.578 38 E C -0.371 176.223 176.600 -0.009 0.000 0.804 38 E CA 0.778 57.172 56.400 -0.009 0.000 3.893 38 E CB 0.086 29.781 29.700 -0.008 0.000 2.177 38 E HN 0.684 nan 8.360 nan 0.000 0.334 39 D N -1.228 119.167 120.400 -0.009 0.000 2.742 39 D HA 0.010 4.649 4.640 -0.000 0.000 0.302 39 D C -0.735 175.561 176.300 -0.008 0.000 1.588 39 D CA 0.335 54.330 54.000 -0.009 0.000 0.873 39 D CB 0.096 40.891 40.800 -0.008 0.000 1.418 39 D HN 0.308 nan 8.370 nan 0.000 0.420 40 T N -2.218 112.332 114.554 -0.007 0.000 2.716 40 T HA 0.072 4.422 4.350 -0.000 0.000 0.335 40 T C -1.460 173.236 174.700 -0.007 0.000 1.081 40 T CA -0.612 61.484 62.100 -0.006 0.000 1.073 40 T CB 0.626 69.491 68.868 -0.006 0.000 0.993 40 T HN -0.204 nan 8.240 nan 0.000 0.547 41 P HA 0.090 nan 4.420 nan 0.000 0.221 41 P C 1.544 178.841 177.300 -0.006 0.000 1.150 41 P CA 1.145 64.242 63.100 -0.006 0.000 0.800 41 P CB -0.278 31.420 31.700 -0.004 0.000 0.787 42 A N -0.186 122.630 122.820 -0.006 0.000 1.872 42 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 42 A C 1.944 179.522 177.584 -0.010 0.000 1.187 42 A CA 1.195 53.228 52.037 -0.007 0.000 0.614 42 A CB -1.423 17.574 19.000 -0.006 0.000 0.826 42 A HN 0.017 nan 8.150 nan 0.000 0.442 43 I N -0.449 120.115 120.570 -0.011 0.000 2.916 43 I HA -0.087 4.083 4.170 -0.000 0.000 0.267 43 I C 2.302 178.409 176.117 -0.017 0.000 1.263 43 I CA 1.229 62.521 61.300 -0.014 0.000 1.471 43 I CB -1.063 36.930 38.000 -0.013 0.000 1.089 43 I HN 0.367 nan 8.210 nan 0.000 0.468 44 R N 0.223 120.715 120.500 -0.015 0.000 2.156 44 R HA 0.065 4.405 4.340 -0.000 0.000 0.207 44 R C 2.381 178.671 176.300 -0.017 0.000 1.040 44 R CA 0.782 56.872 56.100 -0.016 0.000 1.013 44 R CB -0.212 30.081 30.300 -0.013 0.000 0.931 44 R HN 0.319 nan 8.270 nan 0.000 0.465 45 G N 0.556 109.348 108.800 -0.013 0.000 2.476 45 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 45 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 45 G C 1.009 175.899 174.900 -0.017 0.000 1.164 45 G CA 1.141 46.235 45.100 -0.011 0.000 0.768 45 G HN 0.387 nan 8.290 nan 0.000 0.560 46 N N -0.505 118.183 118.700 -0.021 0.000 2.494 46 N HA 0.034 4.774 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 0.154 53.187 53.050 -0.029 0.000 0.908 46 N CB 0.271 38.742 38.487 -0.026 0.000 0.967 46 N HN 0.235 nan 8.380 nan 0.000 0.449 47 V N 0.749 120.637 119.914 -0.044 0.000 2.825 47 V HA -0.031 4.089 4.120 -0.000 0.000 0.246 47 V C 1.945 178.001 176.094 -0.064 0.000 1.068 47 V CA 1.027 63.292 62.300 -0.058 0.000 1.088 47 V CB -0.126 31.670 31.823 -0.044 0.000 0.733 47 V HN 0.217 nan 8.190 nan 0.000 0.468 48 E N 0.855 121.030 120.200 -0.042 0.000 2.047 48 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 48 E C 2.118 178.699 176.600 -0.032 0.000 0.987 48 E CA 1.228 57.610 56.400 -0.029 0.000 0.799 48 E CB -0.202 29.490 29.700 -0.012 0.000 0.752 48 E HN 0.529 nan 8.360 nan 0.000 0.449 49 K N 1.062 121.444 120.400 -0.031 0.000 2.044 49 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 49 K C 1.846 178.400 176.600 -0.076 0.000 1.049 49 K CA 1.835 58.112 56.287 -0.017 0.000 0.927 49 K CB 0.058 32.549 32.500 -0.014 0.000 0.713 49 K HN 0.127 nan 8.250 nan 0.000 0.443 50 V N -2.426 117.371 119.914 -0.195 0.000 3.249 50 V HA 0.353 4.473 4.120 -0.000 0.000 0.338 50 V C 1.468 177.229 176.094 -0.554 0.000 1.363 50 V CA 0.446 62.469 62.300 -0.462 0.000 1.205 50 V CB -0.156 31.476 31.823 -0.317 0.000 1.164 50 V HN 0.254 nan 8.190 nan 0.000 0.458 51 A N 2.021 124.651 122.820 -0.317 0.000 1.971 51 A HA -0.286 4.034 4.320 -0.000 0.000 0.222 51 A C 1.957 179.424 177.584 -0.195 0.000 1.182 51 A CA 2.671 54.599 52.037 -0.182 0.000 0.649 51 A CB -1.013 17.958 19.000 -0.049 0.000 0.818 51 A HN 1.054 nan 8.150 nan 0.000 0.458 52 H N -2.011 117.005 119.070 -0.091 0.000 2.556 52 H HA 0.371 4.927 4.556 -0.000 0.000 0.268 52 H C 1.217 176.466 175.328 -0.130 0.000 0.996 52 H CA 1.020 57.012 56.048 -0.095 0.000 1.157 52 H CB -0.295 29.411 29.762 -0.092 0.000 1.355 52 H HN 0.430 nan 8.280 nan 0.000 0.597 53 L N -0.118 120.868 121.223 -0.395 0.000 2.642 53 L HA 0.281 4.621 4.340 -0.000 0.000 0.233 53 L C -0.160 176.614 176.870 -0.161 0.000 1.077 53 L CA -0.227 54.461 54.840 -0.254 0.000 0.879 53 L CB 0.847 42.693 42.059 -0.355 0.000 1.151 53 L HN 0.080 nan 8.230 nan 0.000 0.495 54 V N -0.035 119.774 119.914 -0.175 0.000 2.881 54 V HA 0.417 4.537 4.120 -0.000 0.000 0.316 54 V C -0.374 175.675 176.094 -0.076 0.000 1.070 54 V CA -0.723 61.511 62.300 -0.111 0.000 0.976 54 V CB 2.213 33.966 31.823 -0.117 0.000 1.038 54 V HN 0.152 nan 8.190 nan 0.000 0.446 55 R N 1.643 122.112 120.500 -0.051 0.000 2.435 55 R HA 0.677 5.017 4.340 -0.000 0.000 0.308 55 R C -1.640 174.642 176.300 -0.031 0.000 0.975 55 R CA -0.274 55.806 56.100 -0.034 0.000 0.867 55 R CB 1.601 31.887 30.300 -0.023 0.000 1.171 55 R HN 0.598 nan 8.270 nan 0.000 0.470 56 V N 3.347 123.243 119.914 -0.030 0.000 2.617 56 V HA 0.434 4.553 4.120 -0.000 0.000 0.298 56 V C 0.071 176.154 176.094 -0.018 0.000 1.048 56 V CA -0.512 61.773 62.300 -0.026 0.000 0.964 56 V CB 1.642 33.449 31.823 -0.028 0.000 1.004 56 V HN 0.793 nan 8.190 nan 0.000 0.466 57 E N 1.895 122.085 120.200 -0.016 0.000 2.392 57 E HA 0.706 5.056 4.350 -0.000 0.000 0.269 57 E C -1.875 174.719 176.600 -0.011 0.000 0.924 57 E CA -0.698 55.694 56.400 -0.012 0.000 0.784 57 E CB 2.512 32.205 29.700 -0.011 0.000 1.292 57 E HN 0.429 nan 8.360 nan 0.000 0.447 58 V N 2.559 122.468 119.914 -0.009 0.000 2.334 58 V HA 0.440 4.560 4.120 -0.000 0.000 0.281 58 V C -0.178 175.911 176.094 -0.007 0.000 1.016 58 V CA -0.599 61.696 62.300 -0.008 0.000 0.832 58 V CB 0.866 32.684 31.823 -0.007 0.000 0.999 58 V HN 0.448 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