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 3pyr_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 0.228 nan 4.420 nan 0.000 0.271 2 P C -0.028 177.269 177.300 -0.005 0.000 1.244 2 P CA -0.017 63.081 63.100 -0.004 0.000 0.793 2 P CB 0.709 32.406 31.700 -0.004 0.000 0.984 3 R N 0.065 120.562 120.500 -0.005 0.000 2.643 3 R HA 0.336 4.676 4.340 -0.000 0.000 0.270 3 R C -0.130 176.166 176.300 -0.007 0.000 1.061 3 R CA -0.167 55.929 56.100 -0.006 0.000 1.107 3 R CB -0.042 30.255 30.300 -0.006 0.000 0.999 3 R HN 0.441 nan 8.270 nan 0.000 0.460 4 L N 2.810 124.028 121.223 -0.008 0.000 2.388 4 L HA 0.290 4.630 4.340 -0.000 0.000 0.267 4 L C -0.251 176.612 176.870 -0.012 0.000 0.995 4 L CA -0.486 54.348 54.840 -0.010 0.000 0.864 4 L CB 1.530 43.583 42.059 -0.011 0.000 1.216 4 L HN 0.470 nan 8.230 nan 0.000 0.430 5 K N 3.262 123.655 120.400 -0.011 0.000 2.339 5 K HA 0.482 4.802 4.320 -0.000 0.000 0.286 5 K C -1.123 175.467 176.600 -0.016 0.000 1.050 5 K CA -0.311 55.969 56.287 -0.012 0.000 0.956 5 K CB 0.972 33.466 32.500 -0.010 0.000 0.990 5 K HN 0.312 nan 8.250 nan 0.000 0.475 6 V N 5.021 124.924 119.914 -0.018 0.000 2.483 6 V HA 0.300 4.420 4.120 -0.000 0.000 0.297 6 V C -0.628 175.451 176.094 -0.025 0.000 1.027 6 V CA -0.891 61.394 62.300 -0.024 0.000 0.855 6 V CB 1.475 33.280 31.823 -0.030 0.000 0.995 6 V HN 0.745 nan 8.190 nan 0.000 0.424 7 K N 4.688 125.072 120.400 -0.026 0.000 2.274 7 K HA 0.506 4.826 4.320 -0.000 0.000 0.262 7 K C -0.827 175.753 176.600 -0.033 0.000 0.961 7 K CA -0.703 55.569 56.287 -0.025 0.000 0.833 7 K CB 1.506 33.995 32.500 -0.018 0.000 1.102 7 K HN 0.601 nan 8.250 nan 0.000 0.436 8 L N 6.986 128.189 121.223 -0.033 0.000 2.410 8 L HA 0.107 4.447 4.340 -0.000 0.000 0.273 8 L C 0.391 177.244 176.870 -0.029 0.000 1.144 8 L CA 0.482 55.297 54.840 -0.041 0.000 0.863 8 L CB 1.137 43.174 42.059 -0.037 0.000 1.140 8 L HN 0.814 nan 8.230 nan 0.000 0.463 9 V N 1.651 121.545 119.914 -0.033 0.000 3.305 9 V HA 0.345 4.465 4.120 -0.000 0.000 0.247 9 V C 0.757 176.849 176.094 -0.004 0.000 1.426 9 V CA -0.252 62.039 62.300 -0.016 0.000 1.162 9 V CB 0.210 32.025 31.823 -0.014 0.000 0.961 9 V HN 0.629 nan 8.190 nan 0.000 0.449 10 K N 2.549 122.939 120.400 -0.016 0.000 2.263 10 K HA 0.495 4.815 4.320 -0.000 0.000 0.272 10 K C -0.054 176.564 176.600 0.030 0.000 1.033 10 K CA 0.106 56.404 56.287 0.020 0.000 0.884 10 K CB 1.684 34.197 32.500 0.022 0.000 1.107 10 K HN 0.414 nan 8.250 nan 0.000 0.460 11 S N 4.048 119.791 115.700 0.071 0.000 2.552 11 S HA 0.052 4.522 4.470 -0.000 0.000 0.289 11 S C -1.463 173.238 174.600 0.168 0.000 1.304 11 S CA -0.906 57.344 58.200 0.084 0.000 1.063 11 S CB 0.504 63.748 63.200 0.074 0.000 0.848 11 S HN 0.404 nan 8.310 nan 0.000 0.499 12 P HA 0.119 nan 4.420 nan 0.000 0.245 12 P C 0.012 177.476 177.300 0.275 0.000 1.212 12 P CA -0.059 63.187 63.100 0.244 0.000 0.774 12 P CB -0.178 31.580 31.700 0.096 0.000 0.999 13 I N 1.153 121.813 120.570 0.150 0.000 2.792 13 I HA 0.078 4.248 4.170 -0.000 0.000 0.284 13 I C 1.751 177.869 176.117 0.003 0.000 1.166 13 I CA 1.323 62.665 61.300 0.069 0.000 1.375 13 I CB -1.507 36.516 38.000 0.038 0.000 1.421 13 I HN 0.275 nan 8.210 nan 0.000 0.544 14 G N 5.683 114.462 108.800 -0.035 0.000 2.380 14 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.197 14 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.197 14 G C 0.035 174.789 174.900 -0.244 0.000 1.001 14 G CA -0.615 44.380 45.100 -0.176 0.000 0.668 14 G HN 0.446 nan 8.290 nan 0.000 0.483 15 Y N 1.742 122.064 120.300 0.037 0.000 2.307 15 Y HA 0.535 5.085 4.550 0.000 0.000 0.324 15 Y C -1.575 174.348 175.900 0.037 0.000 1.238 15 Y CA -1.935 56.196 58.100 0.052 0.000 1.280 15 Y CB 0.526 39.038 38.460 0.086 0.000 1.248 15 Y HN -0.038 nan 8.280 nan 0.000 0.508 16 P HA -0.122 nan 4.420 nan 0.000 0.267 16 P C 0.736 178.093 177.300 0.096 0.000 1.195 16 P CA -0.031 63.139 63.100 0.116 0.000 0.773 16 P CB 0.767 32.535 31.700 0.113 0.000 0.837 17 K N 2.955 123.391 120.400 0.061 0.000 2.020 17 K HA -0.225 4.095 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 2.459 58.773 56.287 0.046 0.000 0.929 17 K CB -0.978 31.540 32.500 0.031 0.000 0.714 17 K HN 0.613 nan 8.250 nan 0.000 0.443 18 D N 0.432 120.857 120.400 0.042 0.000 2.149 18 D HA -0.251 4.389 4.640 -0.000 0.000 0.194 18 D C 1.739 178.058 176.300 0.031 0.000 1.001 18 D CA 1.458 55.477 54.000 0.033 0.000 0.849 18 D CB -0.554 40.266 40.800 0.033 0.000 0.939 18 D HN 0.433 nan 8.370 nan 0.000 0.449 19 Q N 0.685 120.514 119.800 0.048 0.000 2.084 19 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 19 Q C 2.356 178.361 176.000 0.008 0.000 0.978 19 Q CA 1.213 57.033 55.803 0.029 0.000 0.844 19 Q CB -0.157 28.617 28.738 0.060 0.000 0.898 19 Q HN 0.424 nan 8.270 nan 0.000 0.426 20 K N 0.808 121.228 120.400 0.033 0.000 2.103 20 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 20 K C 2.131 178.735 176.600 0.007 0.000 1.048 20 K CA 1.236 57.536 56.287 0.021 0.000 0.930 20 K CB -0.242 32.280 32.500 0.036 0.000 0.716 20 K HN 0.138 nan 8.250 nan 0.000 0.444 21 A N 1.640 124.466 122.820 0.010 0.000 1.972 21 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 21 A C 2.389 179.971 177.584 -0.004 0.000 1.169 21 A CA 1.714 53.754 52.037 0.005 0.000 0.635 21 A CB -0.638 18.367 19.000 0.009 0.000 0.810 21 A HN 0.337 nan 8.150 nan 0.000 0.446 22 A N -0.289 122.526 122.820 -0.009 0.000 1.877 22 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 22 A C 2.003 179.571 177.584 -0.027 0.000 1.186 22 A CA 1.684 53.710 52.037 -0.019 0.000 0.620 22 A CB -0.600 18.383 19.000 -0.028 0.000 0.822 22 A HN 0.420 nan 8.150 nan 0.000 0.443 23 L N -0.146 121.056 121.223 -0.034 0.000 2.131 23 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 23 L C 2.417 179.274 176.870 -0.022 0.000 1.092 23 L CA 2.120 56.939 54.840 -0.036 0.000 0.759 23 L CB -0.438 41.597 42.059 -0.040 0.000 0.903 23 L HN 0.494 nan 8.230 nan 0.000 0.435 24 K N -0.023 120.369 120.400 -0.014 0.000 2.097 24 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 24 K C 2.154 178.748 176.600 -0.009 0.000 1.050 24 K CA 1.178 57.459 56.287 -0.009 0.000 0.938 24 K CB -0.083 32.415 32.500 -0.003 0.000 0.718 24 K HN 0.251 nan 8.250 nan 0.000 0.442 25 A N 1.453 124.267 122.820 -0.010 0.000 1.877 25 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 25 A C 2.049 179.626 177.584 -0.012 0.000 1.186 25 A CA 1.357 53.388 52.037 -0.010 0.000 0.620 25 A CB -0.634 18.360 19.000 -0.009 0.000 0.822 25 A HN 0.337 nan 8.150 nan 0.000 0.443 26 L N -1.183 120.030 121.223 -0.017 0.000 2.376 26 L HA 0.121 4.461 4.340 -0.000 0.000 0.219 26 L C 1.505 178.366 176.870 -0.016 0.000 1.133 26 L CA 0.527 55.356 54.840 -0.018 0.000 0.816 26 L CB -0.794 41.250 42.059 -0.026 0.000 0.933 26 L HN 0.614 nan 8.230 nan 0.000 0.449 27 G N 1.135 109.927 108.800 -0.015 0.000 2.303 27 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 27 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 27 G C -0.505 174.387 174.900 -0.014 0.000 1.106 27 G CA -0.472 44.621 45.100 -0.012 0.000 0.900 27 G HN 0.108 nan 8.290 nan 0.000 0.495 28 L N 0.736 121.948 121.223 -0.017 0.000 2.264 28 L HA 0.556 4.896 4.340 -0.000 0.000 0.287 28 L C 1.619 178.481 176.870 -0.014 0.000 1.039 28 L CA -0.692 54.137 54.840 -0.018 0.000 0.829 28 L CB 0.976 43.019 42.059 -0.028 0.000 1.211 28 L HN 0.208 nan 8.230 nan 0.000 0.427 29 R N 2.616 123.110 120.500 -0.010 0.000 2.060 29 R HA 0.228 4.568 4.340 -0.000 0.000 0.206 29 R C 0.666 176.964 176.300 -0.005 0.000 1.226 29 R CA 0.399 56.496 56.100 -0.006 0.000 1.002 29 R CB -0.154 30.144 30.300 -0.004 0.000 0.791 29 R HN 0.573 nan 8.270 nan 0.000 0.489 30 R N 0.814 121.311 120.500 -0.004 0.000 2.531 30 R HA 0.307 4.647 4.340 -0.000 0.000 0.260 30 R C 0.270 176.567 176.300 -0.004 0.000 1.144 30 R CA -0.788 55.311 56.100 -0.002 0.000 1.171 30 R CB 0.000 30.300 30.300 -0.001 0.000 1.199 30 R HN 0.014 nan 8.270 nan 0.000 0.594 31 L N 1.147 122.369 121.223 -0.001 0.000 2.452 31 L HA -0.034 4.306 4.340 -0.000 0.000 0.267 31 L C 0.221 177.088 176.870 -0.004 0.000 1.188 31 L CA 0.906 55.744 54.840 -0.002 0.000 0.821 31 L CB 0.249 42.310 42.059 0.004 0.000 1.102 31 L HN 0.688 nan 8.230 nan 0.000 0.470 32 Q N 0.810 120.605 119.800 -0.007 0.000 2.468 32 Q HA -0.283 4.057 4.340 -0.000 0.000 0.256 32 Q C -0.238 175.757 176.000 -0.008 0.000 0.984 32 Q CA 1.046 56.845 55.803 -0.007 0.000 1.110 32 Q CB -1.751 26.984 28.738 -0.004 0.000 1.527 32 Q HN 0.802 nan 8.270 nan 0.000 0.535 33 Q N 0.946 120.739 119.800 -0.011 0.000 2.267 33 Q HA 0.162 4.502 4.340 -0.000 0.000 0.255 33 Q C -0.170 175.822 176.000 -0.013 0.000 0.923 33 Q CA -0.151 55.645 55.803 -0.011 0.000 0.925 33 Q CB 0.808 29.540 28.738 -0.011 0.000 1.195 33 Q HN 0.027 nan 8.270 nan 0.000 0.417 34 E N 2.828 123.022 120.200 -0.011 0.000 2.349 34 E HA 0.305 4.655 4.350 -0.000 0.000 0.265 34 E C -0.570 176.023 176.600 -0.012 0.000 1.064 34 E CA -0.225 56.168 56.400 -0.011 0.000 0.886 34 E CB 1.193 30.888 29.700 -0.009 0.000 1.036 34 E HN 0.446 nan 8.360 nan 0.000 0.413 35 R N 0.675 121.168 120.500 -0.013 0.000 3.072 35 R HA 0.182 4.522 4.340 -0.000 0.000 0.293 35 R C -2.140 174.152 176.300 -0.013 0.000 1.210 35 R CA -0.137 55.955 56.100 -0.013 0.000 1.121 35 R CB 0.242 30.533 30.300 -0.015 0.000 1.286 35 R HN 0.267 nan 8.270 nan 0.000 0.393 36 V N 6.004 125.912 119.914 -0.011 0.000 2.407 36 V HA 0.571 4.691 4.120 -0.000 0.000 0.278 36 V C 0.104 176.192 176.094 -0.009 0.000 1.037 36 V CA -0.383 61.911 62.300 -0.010 0.000 0.900 36 V CB 1.271 33.089 31.823 -0.008 0.000 0.983 36 V HN 0.641 nan 8.190 nan 0.000 0.459 37 L N 2.736 123.953 121.223 -0.010 0.000 2.359 37 L HA 0.594 4.934 4.340 -0.000 0.000 0.256 37 L C -0.170 176.695 176.870 -0.008 0.000 1.026 37 L CA -1.037 53.797 54.840 -0.009 0.000 0.828 37 L CB 2.728 44.781 42.059 -0.011 0.000 1.406 37 L HN 0.505 nan 8.230 nan 0.000 0.413 38 E N 0.060 120.256 120.200 -0.007 0.000 2.435 38 E HA -0.027 4.323 4.350 -0.000 0.000 0.256 38 E C -0.365 176.230 176.600 -0.007 0.000 1.245 38 E CA 0.245 56.641 56.400 -0.006 0.000 0.989 38 E CB 0.331 30.027 29.700 -0.005 0.000 0.983 38 E HN 0.364 nan 8.360 nan 0.000 0.480 39 D N -0.018 120.379 120.400 -0.006 0.000 2.525 39 D HA 0.030 4.670 4.640 -0.000 0.000 0.229 39 D C -0.561 175.736 176.300 -0.005 0.000 1.202 39 D CA -0.109 53.887 54.000 -0.006 0.000 0.828 39 D CB -0.386 40.410 40.800 -0.006 0.000 1.008 39 D HN 0.415 nan 8.370 nan 0.000 0.493 40 T N -2.148 112.403 114.554 -0.005 0.000 2.855 40 T HA 0.075 4.425 4.350 -0.000 0.000 0.322 40 T C -1.468 173.229 174.700 -0.004 0.000 1.088 40 T CA -0.922 61.175 62.100 -0.004 0.000 1.104 40 T CB 1.301 70.166 68.868 -0.004 0.000 0.996 40 T HN -0.160 nan 8.240 nan 0.000 0.549 41 P HA -0.018 nan 4.420 nan 0.000 0.218 41 P C 1.535 178.833 177.300 -0.003 0.000 1.148 41 P CA 1.509 64.608 63.100 -0.003 0.000 0.822 41 P CB -0.258 31.441 31.700 -0.002 0.000 0.784 42 A N -0.255 122.563 122.820 -0.004 0.000 1.854 42 A HA -0.138 4.182 4.320 -0.000 0.000 0.214 42 A C 2.009 179.589 177.584 -0.006 0.000 1.192 42 A CA 1.368 53.403 52.037 -0.004 0.000 0.611 42 A CB -1.520 17.478 19.000 -0.004 0.000 0.832 42 A HN -0.002 nan 8.150 nan 0.000 0.442 43 I N 0.376 120.941 120.570 -0.007 0.000 2.335 43 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 43 I C 2.457 178.568 176.117 -0.011 0.000 1.129 43 I CA 1.274 62.568 61.300 -0.010 0.000 1.402 43 I CB -1.477 36.517 38.000 -0.010 0.000 1.069 43 I HN 0.343 nan 8.210 nan 0.000 0.424 44 R N 0.518 121.012 120.500 -0.009 0.000 2.070 44 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 44 R C 2.482 178.777 176.300 -0.009 0.000 1.138 44 R CA 1.507 57.602 56.100 -0.009 0.000 0.936 44 R CB -1.068 29.228 30.300 -0.006 0.000 0.839 44 R HN 0.430 nan 8.270 nan 0.000 0.429 45 G N 0.833 109.630 108.800 -0.006 0.000 2.505 45 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.220 45 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.220 45 G C 1.117 176.013 174.900 -0.006 0.000 1.145 45 G CA 1.474 46.572 45.100 -0.004 0.000 0.761 45 G HN 0.393 nan 8.290 nan 0.000 0.571 46 N N -0.415 118.279 118.700 -0.011 0.000 2.062 46 N HA -0.084 4.656 4.740 -0.000 0.000 0.191 46 N C 2.258 177.751 175.510 -0.029 0.000 1.042 46 N CA 1.209 54.249 53.050 -0.017 0.000 0.845 46 N CB -0.098 38.378 38.487 -0.018 0.000 1.024 46 N HN 0.156 nan 8.380 nan 0.000 0.424 47 V N 1.334 121.230 119.914 -0.030 0.000 2.688 47 V HA -0.218 3.902 4.120 -0.000 0.000 0.256 47 V C 2.087 178.158 176.094 -0.038 0.000 1.084 47 V CA 1.558 63.834 62.300 -0.040 0.000 1.103 47 V CB -0.640 31.164 31.823 -0.032 0.000 0.688 47 V HN 0.397 nan 8.190 nan 0.000 0.480 48 E N 0.283 120.470 120.200 -0.021 0.000 2.072 48 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 48 E C 2.008 178.610 176.600 0.004 0.000 0.982 48 E CA 0.766 57.162 56.400 -0.007 0.000 0.803 48 E CB 0.057 29.758 29.700 0.001 0.000 0.755 48 E HN 0.354 nan 8.360 nan 0.000 0.453 49 K N 0.452 120.852 120.400 0.000 0.000 2.504 49 K HA -0.030 4.290 4.320 -0.000 0.000 0.195 49 K C 1.515 178.114 176.600 -0.001 0.000 1.036 49 K CA 0.762 57.064 56.287 0.025 0.000 0.984 49 K CB 0.634 33.147 32.500 0.020 0.000 0.788 49 K HN 0.280 nan 8.250 nan 0.000 0.488 50 V N -3.624 116.225 119.914 -0.109 0.000 3.176 50 V HA 0.408 4.528 4.120 -0.000 0.000 0.332 50 V C 1.541 177.422 176.094 -0.356 0.000 1.414 50 V CA 0.363 62.464 62.300 -0.332 0.000 1.133 50 V CB 0.211 31.880 31.823 -0.257 0.000 1.088 50 V HN -0.019 nan 8.190 nan 0.000 0.473 51 A N 1.826 124.557 122.820 -0.147 0.000 1.940 51 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 51 A C 1.918 179.450 177.584 -0.087 0.000 1.176 51 A CA 2.404 54.395 52.037 -0.076 0.000 0.631 51 A CB -1.022 17.983 19.000 0.008 0.000 0.814 51 A HN 1.079 nan 8.150 nan 0.000 0.446 52 H N -1.839 117.176 119.070 -0.092 0.000 2.563 52 H HA 0.313 4.869 4.556 -0.000 0.000 0.272 52 H C 1.273 176.526 175.328 -0.125 0.000 1.005 52 H CA 0.966 56.958 56.048 -0.093 0.000 1.171 52 H CB -0.278 29.428 29.762 -0.093 0.000 1.351 52 H HN 0.422 nan 8.280 nan 0.000 0.602 53 L N 0.404 121.352 121.223 -0.460 0.000 2.537 53 L HA 0.223 4.563 4.340 -0.000 0.000 0.224 53 L C 0.232 176.997 176.870 -0.175 0.000 1.065 53 L CA -0.216 54.422 54.840 -0.336 0.000 0.860 53 L CB 0.693 42.473 42.059 -0.464 0.000 1.086 53 L HN 0.265 nan 8.230 nan 0.000 0.482 54 V N -3.014 116.805 119.914 -0.158 0.000 3.046 54 V HA 0.622 4.742 4.120 -0.000 0.000 0.316 54 V C -0.518 175.539 176.094 -0.061 0.000 1.104 54 V CA -0.957 61.286 62.300 -0.094 0.000 1.006 54 V CB 2.193 33.960 31.823 -0.093 0.000 1.058 54 V HN -0.001 nan 8.190 nan 0.000 0.440 55 R N 1.621 122.096 120.500 -0.041 0.000 2.275 55 R HA 0.620 4.960 4.340 -0.000 0.000 0.326 55 R C -0.797 175.488 176.300 -0.024 0.000 0.973 55 R CA -0.556 55.528 56.100 -0.027 0.000 0.854 55 R CB 1.263 31.552 30.300 -0.018 0.000 1.156 55 R HN 0.737 nan 8.270 nan 0.000 0.487 56 V N 2.735 122.635 119.914 -0.023 0.000 2.881 56 V HA 0.249 4.369 4.120 -0.000 0.000 0.303 56 V C 0.610 176.696 176.094 -0.014 0.000 1.070 56 V CA -0.246 62.042 62.300 -0.020 0.000 1.074 56 V CB 1.113 32.925 31.823 -0.018 0.000 1.012 56 V HN 0.502 nan 8.190 nan 0.000 0.482 57 E N 1.377 121.569 120.200 -0.013 0.000 2.308 57 E HA 0.378 4.728 4.350 -0.000 0.000 0.275 57 E C -1.454 175.141 176.600 -0.008 0.000 0.890 57 E CA -0.615 55.779 56.400 -0.009 0.000 0.754 57 E CB 2.339 32.034 29.700 -0.009 0.000 1.207 57 E HN 0.360 nan 8.360 nan 0.000 0.426 58 V N 3.207 123.117 119.914 -0.007 0.000 2.339 58 V HA 0.222 4.342 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 -0.384 61.913 62.300 -0.006 0.000 0.897 58 V CB 0.645 32.465 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 -0.006 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