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 3pyo_1_Z 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 0.000 176.298 176.300 -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 0.232 nan 4.420 nan 0.000 0.271 2 P C -0.031 177.266 177.300 -0.005 0.000 1.244 2 P CA -0.024 63.074 63.100 -0.004 0.000 0.793 2 P CB 0.709 32.407 31.700 -0.004 0.000 0.984 3 R N 0.068 120.565 120.500 -0.005 0.000 2.643 3 R HA 0.332 4.672 4.340 -0.000 0.000 0.270 3 R C -0.133 176.163 176.300 -0.007 0.000 1.061 3 R CA -0.160 55.937 56.100 -0.006 0.000 1.107 3 R CB -0.048 30.249 30.300 -0.006 0.000 0.999 3 R HN 0.440 nan 8.270 nan 0.000 0.460 4 L N 2.837 124.055 121.223 -0.008 0.000 2.388 4 L HA 0.293 4.633 4.340 -0.000 0.000 0.267 4 L C -0.240 176.623 176.870 -0.011 0.000 0.995 4 L CA -0.488 54.346 54.840 -0.010 0.000 0.864 4 L CB 1.539 43.591 42.059 -0.011 0.000 1.216 4 L HN 0.468 nan 8.230 nan 0.000 0.430 5 K N 3.293 123.686 120.400 -0.011 0.000 2.339 5 K HA 0.490 4.810 4.320 -0.000 0.000 0.286 5 K C -1.137 175.454 176.600 -0.015 0.000 1.050 5 K CA -0.319 55.961 56.287 -0.012 0.000 0.956 5 K CB 0.987 33.481 32.500 -0.010 0.000 0.990 5 K HN 0.315 nan 8.250 nan 0.000 0.475 6 V N 5.012 124.915 119.914 -0.018 0.000 2.483 6 V HA 0.301 4.421 4.120 -0.000 0.000 0.297 6 V C -0.640 175.439 176.094 -0.025 0.000 1.027 6 V CA -0.893 61.393 62.300 -0.024 0.000 0.855 6 V CB 1.483 33.289 31.823 -0.029 0.000 0.995 6 V HN 0.746 nan 8.190 nan 0.000 0.424 7 K N 4.680 125.064 120.400 -0.026 0.000 2.274 7 K HA 0.508 4.828 4.320 -0.000 0.000 0.262 7 K C -0.843 175.737 176.600 -0.032 0.000 0.961 7 K CA -0.706 55.566 56.287 -0.024 0.000 0.833 7 K CB 1.526 34.015 32.500 -0.018 0.000 1.102 7 K HN 0.600 nan 8.250 nan 0.000 0.436 8 L N 7.000 128.203 121.223 -0.033 0.000 2.360 8 L HA 0.110 4.450 4.340 -0.000 0.000 0.276 8 L C 0.387 177.240 176.870 -0.029 0.000 1.121 8 L CA 0.476 55.292 54.840 -0.040 0.000 0.845 8 L CB 1.134 43.171 42.059 -0.036 0.000 1.143 8 L HN 0.812 nan 8.230 nan 0.000 0.452 9 V N 1.660 121.554 119.914 -0.033 0.000 3.368 9 V HA 0.346 4.466 4.120 -0.000 0.000 0.255 9 V C 0.759 176.850 176.094 -0.004 0.000 1.466 9 V CA -0.250 62.041 62.300 -0.015 0.000 1.095 9 V CB 0.213 32.028 31.823 -0.013 0.000 0.899 9 V HN 0.628 nan 8.190 nan 0.000 0.440 10 K N 2.511 122.902 120.400 -0.016 0.000 2.240 10 K HA 0.498 4.818 4.320 -0.000 0.000 0.271 10 K C -0.078 176.541 176.600 0.032 0.000 1.018 10 K CA 0.102 56.402 56.287 0.021 0.000 0.874 10 K CB 1.700 34.215 32.500 0.024 0.000 1.098 10 K HN 0.409 nan 8.250 nan 0.000 0.458 11 S N 4.034 119.778 115.700 0.073 0.000 2.552 11 S HA 0.063 4.533 4.470 -0.000 0.000 0.289 11 S C -1.467 173.235 174.600 0.170 0.000 1.304 11 S CA -0.943 57.308 58.200 0.084 0.000 1.063 11 S CB 0.511 63.755 63.200 0.074 0.000 0.848 11 S HN 0.401 nan 8.310 nan 0.000 0.499 12 P HA 0.115 nan 4.420 nan 0.000 0.245 12 P C 0.000 177.462 177.300 0.270 0.000 1.212 12 P CA -0.059 63.188 63.100 0.244 0.000 0.774 12 P CB -0.181 31.577 31.700 0.097 0.000 0.999 13 I N 1.155 121.813 120.570 0.147 0.000 2.792 13 I HA 0.084 4.254 4.170 -0.000 0.000 0.284 13 I C 1.754 177.870 176.117 -0.002 0.000 1.166 13 I CA 1.290 62.629 61.300 0.066 0.000 1.375 13 I CB -1.498 36.524 38.000 0.036 0.000 1.421 13 I HN 0.276 nan 8.210 nan 0.000 0.544 14 G N 5.652 114.429 108.800 -0.038 0.000 2.284 14 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.201 14 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.201 14 G C 0.036 174.790 174.900 -0.244 0.000 0.998 14 G CA -0.607 44.389 45.100 -0.174 0.000 0.651 14 G HN 0.451 nan 8.290 nan 0.000 0.489 15 Y N 1.644 121.966 120.300 0.037 0.000 2.316 15 Y HA 0.538 5.088 4.550 -0.000 0.000 0.324 15 Y C -1.573 174.350 175.900 0.037 0.000 1.267 15 Y CA -1.969 56.162 58.100 0.052 0.000 1.311 15 Y CB 0.558 39.069 38.460 0.085 0.000 1.267 15 Y HN -0.043 nan 8.280 nan 0.000 0.516 16 P HA -0.126 nan 4.420 nan 0.000 0.267 16 P C 0.728 178.086 177.300 0.096 0.000 1.195 16 P CA -0.011 63.159 63.100 0.117 0.000 0.773 16 P CB 0.767 32.535 31.700 0.114 0.000 0.837 17 K N 2.985 123.421 120.400 0.061 0.000 2.020 17 K HA -0.222 4.098 4.320 -0.000 0.000 0.212 17 K C 1.358 177.984 176.600 0.043 0.000 1.050 17 K CA 2.443 58.757 56.287 0.046 0.000 0.929 17 K CB -0.973 31.546 32.500 0.031 0.000 0.714 17 K HN 0.612 nan 8.250 nan 0.000 0.443 18 D N 0.469 120.894 120.400 0.041 0.000 2.149 18 D HA -0.252 4.388 4.640 -0.000 0.000 0.194 18 D C 1.738 178.057 176.300 0.031 0.000 1.001 18 D CA 1.456 55.475 54.000 0.033 0.000 0.849 18 D CB -0.559 40.261 40.800 0.033 0.000 0.939 18 D HN 0.428 nan 8.370 nan 0.000 0.449 19 Q N 0.740 120.568 119.800 0.048 0.000 2.050 19 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 19 Q C 2.373 178.377 176.000 0.007 0.000 0.980 19 Q CA 1.294 57.113 55.803 0.027 0.000 0.840 19 Q CB -0.186 28.587 28.738 0.058 0.000 0.898 19 Q HN 0.429 nan 8.270 nan 0.000 0.424 20 K N 0.791 121.210 120.400 0.032 0.000 2.103 20 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 20 K C 2.130 178.733 176.600 0.006 0.000 1.048 20 K CA 1.257 57.556 56.287 0.021 0.000 0.930 20 K CB -0.253 32.269 32.500 0.036 0.000 0.716 20 K HN 0.147 nan 8.250 nan 0.000 0.444 21 A N 1.617 124.443 122.820 0.010 0.000 1.972 21 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 21 A C 2.388 179.970 177.584 -0.004 0.000 1.169 21 A CA 1.688 53.728 52.037 0.005 0.000 0.635 21 A CB -0.627 18.378 19.000 0.009 0.000 0.810 21 A HN 0.337 nan 8.150 nan 0.000 0.446 22 A N -0.280 122.535 122.820 -0.009 0.000 1.877 22 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 22 A C 2.009 179.577 177.584 -0.027 0.000 1.186 22 A CA 1.683 53.709 52.037 -0.019 0.000 0.620 22 A CB -0.599 18.384 19.000 -0.029 0.000 0.822 22 A HN 0.419 nan 8.150 nan 0.000 0.443 23 L N -0.153 121.050 121.223 -0.034 0.000 2.131 23 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 23 L C 2.430 179.287 176.870 -0.022 0.000 1.092 23 L CA 2.137 56.956 54.840 -0.035 0.000 0.759 23 L CB -0.432 41.602 42.059 -0.040 0.000 0.903 23 L HN 0.493 nan 8.230 nan 0.000 0.435 24 K N -0.062 120.330 120.400 -0.014 0.000 2.097 24 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 24 K C 2.144 178.738 176.600 -0.009 0.000 1.050 24 K CA 1.188 57.469 56.287 -0.009 0.000 0.938 24 K CB -0.082 32.416 32.500 -0.004 0.000 0.718 24 K HN 0.257 nan 8.250 nan 0.000 0.442 25 A N 1.418 124.232 122.820 -0.010 0.000 1.877 25 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 25 A C 2.042 179.619 177.584 -0.012 0.000 1.186 25 A CA 1.317 53.348 52.037 -0.009 0.000 0.620 25 A CB -0.612 18.383 19.000 -0.009 0.000 0.822 25 A HN 0.334 nan 8.150 nan 0.000 0.443 26 L N -1.168 120.045 121.223 -0.016 0.000 2.376 26 L HA 0.121 4.461 4.340 -0.000 0.000 0.219 26 L C 1.510 178.370 176.870 -0.016 0.000 1.133 26 L CA 0.529 55.358 54.840 -0.018 0.000 0.816 26 L CB -0.781 41.262 42.059 -0.026 0.000 0.933 26 L HN 0.610 nan 8.230 nan 0.000 0.449 27 G N 1.125 109.916 108.800 -0.015 0.000 2.303 27 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 27 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 27 G C -0.488 174.403 174.900 -0.014 0.000 1.106 27 G CA -0.466 44.627 45.100 -0.012 0.000 0.900 27 G HN 0.110 nan 8.290 nan 0.000 0.495 28 L N 0.743 121.956 121.223 -0.017 0.000 2.264 28 L HA 0.550 4.890 4.340 -0.000 0.000 0.287 28 L C 1.638 178.500 176.870 -0.013 0.000 1.039 28 L CA -0.681 54.148 54.840 -0.018 0.000 0.829 28 L CB 0.954 42.996 42.059 -0.028 0.000 1.211 28 L HN 0.202 nan 8.230 nan 0.000 0.427 29 R N 2.621 123.115 120.500 -0.010 0.000 2.060 29 R HA 0.216 4.556 4.340 -0.000 0.000 0.206 29 R C 0.667 176.964 176.300 -0.005 0.000 1.226 29 R CA 0.454 56.551 56.100 -0.006 0.000 1.002 29 R CB -0.159 30.139 30.300 -0.004 0.000 0.791 29 R HN 0.572 nan 8.270 nan 0.000 0.489 30 R N 0.809 121.307 120.500 -0.004 0.000 2.531 30 R HA 0.316 4.656 4.340 -0.000 0.000 0.260 30 R C 0.256 176.553 176.300 -0.004 0.000 1.144 30 R CA -0.798 55.301 56.100 -0.002 0.000 1.171 30 R CB 0.033 30.333 30.300 -0.001 0.000 1.199 30 R HN 0.011 nan 8.270 nan 0.000 0.594 31 L N 1.161 122.383 121.223 -0.001 0.000 2.452 31 L HA -0.036 4.304 4.340 -0.000 0.000 0.267 31 L C 0.227 177.095 176.870 -0.004 0.000 1.188 31 L CA 0.909 55.748 54.840 -0.002 0.000 0.821 31 L CB 0.242 42.303 42.059 0.004 0.000 1.102 31 L HN 0.691 nan 8.230 nan 0.000 0.470 32 Q N 0.787 120.583 119.800 -0.007 0.000 2.468 32 Q HA -0.283 4.057 4.340 -0.000 0.000 0.256 32 Q C -0.232 175.763 176.000 -0.008 0.000 0.984 32 Q CA 1.053 56.852 55.803 -0.007 0.000 1.110 32 Q CB -1.753 26.983 28.738 -0.004 0.000 1.527 32 Q HN 0.802 nan 8.270 nan 0.000 0.535 33 Q N 0.951 120.744 119.800 -0.011 0.000 2.267 33 Q HA 0.159 4.499 4.340 -0.000 0.000 0.255 33 Q C -0.171 175.821 176.000 -0.013 0.000 0.923 33 Q CA -0.139 55.657 55.803 -0.010 0.000 0.925 33 Q CB 0.804 29.536 28.738 -0.011 0.000 1.195 33 Q HN 0.027 nan 8.270 nan 0.000 0.417 34 E N 2.835 123.029 120.200 -0.011 0.000 2.349 34 E HA 0.308 4.658 4.350 -0.000 0.000 0.265 34 E C -0.573 176.020 176.600 -0.012 0.000 1.064 34 E CA -0.232 56.161 56.400 -0.011 0.000 0.886 34 E CB 1.201 30.895 29.700 -0.009 0.000 1.036 34 E HN 0.445 nan 8.360 nan 0.000 0.413 35 R N 0.691 121.183 120.500 -0.013 0.000 3.072 35 R HA 0.182 4.522 4.340 -0.000 0.000 0.293 35 R C -2.141 174.151 176.300 -0.013 0.000 1.210 35 R CA -0.136 55.956 56.100 -0.013 0.000 1.121 35 R CB 0.235 30.526 30.300 -0.015 0.000 1.286 35 R HN 0.267 nan 8.270 nan 0.000 0.393 36 V N 5.997 125.905 119.914 -0.010 0.000 2.407 36 V HA 0.571 4.691 4.120 -0.000 0.000 0.278 36 V C 0.105 176.193 176.094 -0.009 0.000 1.037 36 V CA -0.384 61.910 62.300 -0.010 0.000 0.900 36 V CB 1.274 33.092 31.823 -0.008 0.000 0.983 36 V HN 0.640 nan 8.190 nan 0.000 0.459 37 L N 2.745 123.962 121.223 -0.010 0.000 2.359 37 L HA 0.593 4.933 4.340 -0.000 0.000 0.256 37 L C -0.153 176.712 176.870 -0.008 0.000 1.026 37 L CA -1.036 53.798 54.840 -0.009 0.000 0.828 37 L CB 2.726 44.778 42.059 -0.011 0.000 1.406 37 L HN 0.506 nan 8.230 nan 0.000 0.413 38 E N 0.073 120.269 120.200 -0.007 0.000 2.435 38 E HA -0.032 4.318 4.350 -0.000 0.000 0.256 38 E C -0.362 176.234 176.600 -0.007 0.000 1.245 38 E CA 0.263 56.659 56.400 -0.006 0.000 0.989 38 E CB 0.323 30.020 29.700 -0.005 0.000 0.983 38 E HN 0.365 nan 8.360 nan 0.000 0.480 39 D N -0.026 120.370 120.400 -0.006 0.000 2.615 39 D HA 0.032 4.672 4.640 -0.000 0.000 0.236 39 D C -0.573 175.724 176.300 -0.005 0.000 1.233 39 D CA -0.112 53.885 54.000 -0.006 0.000 0.829 39 D CB -0.388 40.409 40.800 -0.005 0.000 1.024 39 D HN 0.413 nan 8.370 nan 0.000 0.490 40 T N -2.147 112.404 114.554 -0.005 0.000 2.855 40 T HA 0.077 4.427 4.350 -0.000 0.000 0.322 40 T C -1.469 173.228 174.700 -0.004 0.000 1.088 40 T CA -0.924 61.173 62.100 -0.004 0.000 1.104 40 T CB 1.311 70.176 68.868 -0.004 0.000 0.996 40 T HN -0.160 nan 8.240 nan 0.000 0.549 41 P HA -0.020 nan 4.420 nan 0.000 0.218 41 P C 1.540 178.838 177.300 -0.003 0.000 1.148 41 P CA 1.514 64.612 63.100 -0.003 0.000 0.822 41 P CB -0.257 31.442 31.700 -0.002 0.000 0.784 42 A N -0.241 122.577 122.820 -0.004 0.000 1.854 42 A HA -0.141 4.179 4.320 -0.000 0.000 0.214 42 A C 2.010 179.590 177.584 -0.006 0.000 1.192 42 A CA 1.388 53.423 52.037 -0.004 0.000 0.611 42 A CB -1.530 17.468 19.000 -0.003 0.000 0.832 42 A HN -0.001 nan 8.150 nan 0.000 0.442 43 I N 0.376 120.942 120.570 -0.007 0.000 2.335 43 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 43 I C 2.455 178.566 176.117 -0.011 0.000 1.129 43 I CA 1.263 62.557 61.300 -0.009 0.000 1.402 43 I CB -1.485 36.509 38.000 -0.009 0.000 1.069 43 I HN 0.343 nan 8.210 nan 0.000 0.424 44 R N 0.537 121.032 120.500 -0.009 0.000 2.070 44 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 44 R C 2.480 178.775 176.300 -0.009 0.000 1.138 44 R CA 1.537 57.632 56.100 -0.009 0.000 0.936 44 R CB -1.077 29.220 30.300 -0.006 0.000 0.839 44 R HN 0.433 nan 8.270 nan 0.000 0.429 45 G N 0.795 109.592 108.800 -0.006 0.000 2.505 45 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.220 45 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.220 45 G C 1.115 176.011 174.900 -0.006 0.000 1.145 45 G CA 1.451 46.549 45.100 -0.004 0.000 0.761 45 G HN 0.393 nan 8.290 nan 0.000 0.571 46 N N -0.411 118.283 118.700 -0.011 0.000 2.062 46 N HA -0.084 4.656 4.740 -0.000 0.000 0.191 46 N C 2.254 177.747 175.510 -0.029 0.000 1.042 46 N CA 1.206 54.245 53.050 -0.017 0.000 0.845 46 N CB -0.095 38.382 38.487 -0.018 0.000 1.024 46 N HN 0.157 nan 8.380 nan 0.000 0.424 47 V N 1.309 121.205 119.914 -0.029 0.000 2.688 47 V HA -0.216 3.904 4.120 -0.000 0.000 0.256 47 V C 2.087 178.159 176.094 -0.037 0.000 1.084 47 V CA 1.551 63.827 62.300 -0.040 0.000 1.103 47 V CB -0.634 31.170 31.823 -0.031 0.000 0.688 47 V HN 0.395 nan 8.190 nan 0.000 0.480 48 E N 0.308 120.495 120.200 -0.020 0.000 2.046 48 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 48 E C 2.022 178.625 176.600 0.005 0.000 0.982 48 E CA 0.775 57.171 56.400 -0.006 0.000 0.800 48 E CB 0.048 29.749 29.700 0.001 0.000 0.756 48 E HN 0.350 nan 8.360 nan 0.000 0.449 49 K N 0.459 120.860 120.400 0.001 0.000 2.439 49 K HA -0.038 4.282 4.320 -0.000 0.000 0.197 49 K C 1.554 178.155 176.600 0.002 0.000 1.041 49 K CA 0.808 57.111 56.287 0.026 0.000 0.970 49 K CB 0.552 33.064 32.500 0.020 0.000 0.773 49 K HN 0.289 nan 8.250 nan 0.000 0.479 50 V N -3.724 116.127 119.914 -0.105 0.000 3.176 50 V HA 0.405 4.525 4.120 -0.000 0.000 0.332 50 V C 1.574 177.459 176.094 -0.348 0.000 1.414 50 V CA 0.384 62.489 62.300 -0.325 0.000 1.133 50 V CB 0.211 31.881 31.823 -0.254 0.000 1.088 50 V HN -0.017 nan 8.190 nan 0.000 0.473 51 A N 1.866 124.603 122.820 -0.139 0.000 1.948 51 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 51 A C 1.923 179.459 177.584 -0.080 0.000 1.177 51 A CA 2.444 54.439 52.037 -0.070 0.000 0.636 51 A CB -1.037 17.970 19.000 0.012 0.000 0.815 51 A HN 1.076 nan 8.150 nan 0.000 0.449 52 H N -1.882 117.132 119.070 -0.093 0.000 2.563 52 H HA 0.315 4.871 4.556 -0.000 0.000 0.272 52 H C 1.299 176.553 175.328 -0.124 0.000 1.005 52 H CA 0.954 56.946 56.048 -0.094 0.000 1.171 52 H CB -0.268 29.438 29.762 -0.094 0.000 1.351 52 H HN 0.422 nan 8.280 nan 0.000 0.602 53 L N 0.451 121.399 121.223 -0.459 0.000 2.537 53 L HA 0.218 4.558 4.340 -0.000 0.000 0.224 53 L C 0.261 177.027 176.870 -0.175 0.000 1.065 53 L CA -0.210 54.427 54.840 -0.337 0.000 0.860 53 L CB 0.675 42.454 42.059 -0.466 0.000 1.086 53 L HN 0.266 nan 8.230 nan 0.000 0.482 54 V N -3.001 116.819 119.914 -0.157 0.000 3.019 54 V HA 0.618 4.738 4.120 -0.000 0.000 0.317 54 V C -0.500 175.558 176.094 -0.060 0.000 1.094 54 V CA -0.962 61.282 62.300 -0.094 0.000 1.000 54 V CB 2.171 33.939 31.823 -0.092 0.000 1.060 54 V HN 0.001 nan 8.190 nan 0.000 0.443 55 R N 1.607 122.083 120.500 -0.041 0.000 2.275 55 R HA 0.621 4.961 4.340 -0.000 0.000 0.326 55 R C -0.811 175.474 176.300 -0.024 0.000 0.973 55 R CA -0.558 55.526 56.100 -0.026 0.000 0.854 55 R CB 1.269 31.559 30.300 -0.017 0.000 1.156 55 R HN 0.736 nan 8.270 nan 0.000 0.487 56 V N 2.769 122.670 119.914 -0.022 0.000 2.881 56 V HA 0.253 4.373 4.120 -0.000 0.000 0.303 56 V C 0.601 176.687 176.094 -0.013 0.000 1.070 56 V CA -0.258 62.031 62.300 -0.019 0.000 1.074 56 V CB 1.141 32.953 31.823 -0.018 0.000 1.012 56 V HN 0.502 nan 8.190 nan 0.000 0.482 57 E N 1.436 121.629 120.200 -0.012 0.000 2.290 57 E HA 0.379 4.729 4.350 -0.000 0.000 0.274 57 E C -1.447 175.149 176.600 -0.008 0.000 0.889 57 E CA -0.616 55.778 56.400 -0.009 0.000 0.760 57 E CB 2.342 32.037 29.700 -0.009 0.000 1.206 57 E HN 0.361 nan 8.360 nan 0.000 0.419 58 V N 3.204 123.114 119.914 -0.007 0.000 2.339 58 V HA 0.225 4.345 4.120 -0.000 0.000 0.261 58 V C 0.446 176.537 176.094 -0.005 0.000 1.058 58 V CA -0.386 61.910 62.300 -0.006 0.000 0.897 58 V CB 0.653 32.473 31.823 -0.005 0.000 1.052 58 V HN 0.369 nan 8.190 nan 0.000 0.480 59 V N 0.000 119.911 119.914 -0.005 0.000 0.000 59 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 59 V CA 0.000 62.297 62.300 -0.005 0.000 0.000 59 V CB 0.000 31.820 31.823 -0.005 0.000 0.000 59 V HN 0.000 nan 8.190 nan 0.000 0.000