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 2wrl_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKEGIHPKLV PARIICGCGN VIETYSTKPE IYVEVCSKCH PFYTGQQRFV DATA SEQUENCE DTEGRVER 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 0.000 175.940 176.300 -0.600 0.000 1.140 1 M CA 0.000 55.101 55.300 -0.332 0.000 0.988 1 M CB 0.000 32.507 32.600 -0.155 0.000 1.302 2 K N 0.902 121.082 120.400 -0.366 0.000 3.290 2 K HA 0.418 4.738 4.320 -0.000 0.000 0.271 2 K C 1.121 177.600 176.600 -0.202 0.000 1.071 2 K CA 0.114 56.259 56.287 -0.238 0.000 1.609 2 K CB -0.299 32.142 32.500 -0.098 0.000 2.191 2 K HN 0.242 nan 8.250 nan 0.000 0.698 3 E N -0.724 119.447 120.200 -0.048 0.000 5.009 3 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 3 E C 0.371 176.986 176.600 0.024 0.000 1.000 3 E CA 1.836 58.251 56.400 0.025 0.000 1.578 3 E CB -1.211 28.563 29.700 0.122 0.000 1.777 3 E HN 0.833 nan 8.360 nan 0.000 0.356 4 G N 1.081 109.876 108.800 -0.007 0.000 2.255 4 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.239 4 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.239 4 G C 0.246 175.194 174.900 0.081 0.000 1.083 4 G CA 0.335 45.445 45.100 0.016 0.000 0.826 4 G HN 0.618 nan 8.290 nan 0.000 0.493 5 I N -2.892 117.802 120.570 0.207 0.000 2.727 5 I HA 0.367 4.537 4.170 -0.000 0.000 0.324 5 I C -0.394 175.892 176.117 0.281 0.000 1.479 5 I CA -0.964 60.456 61.300 0.201 0.000 0.802 5 I CB -1.287 36.779 38.000 0.109 0.000 1.934 5 I HN 0.296 nan 8.210 nan 0.000 0.587 6 H N 1.126 120.196 119.070 0.000 0.000 2.858 6 H HA 0.538 5.094 4.556 -0.000 0.000 0.318 6 H C -1.677 173.652 175.328 0.002 0.000 1.419 6 H CA -1.578 54.471 56.048 0.000 0.000 1.373 6 H CB 1.278 31.040 29.762 -0.001 0.000 1.915 6 H HN -0.052 nan 8.280 nan 0.000 0.704 7 P HA -0.151 nan 4.420 nan 0.000 0.230 7 P C 1.013 178.355 177.300 0.069 0.000 1.158 7 P CA 1.186 64.329 63.100 0.071 0.000 0.769 7 P CB 0.356 32.086 31.700 0.050 0.000 0.807 8 K N -2.441 118.015 120.400 0.092 0.000 4.528 8 K HA -0.197 4.123 4.320 -0.000 0.000 0.441 8 K C 0.216 176.836 176.600 0.033 0.000 0.390 8 K CA 1.505 57.819 56.287 0.047 0.000 1.912 8 K CB -1.476 31.043 32.500 0.032 0.000 0.729 8 K HN 0.123 nan 8.250 nan 0.000 0.541 9 L N -0.992 120.257 121.223 0.043 0.000 0.591 9 L HA 0.021 4.361 4.340 -0.000 0.000 0.356 9 L C -0.704 176.202 176.870 0.059 0.000 0.929 9 L CA 1.004 55.874 54.840 0.049 0.000 1.223 9 L CB -0.997 41.084 42.059 0.037 0.000 0.034 9 L HN 0.995 nan 8.230 nan 0.000 0.092 10 V N 1.777 121.748 119.914 0.096 0.000 2.934 10 V HA 0.501 4.621 4.120 -0.000 0.000 0.256 10 V C -2.580 173.592 176.094 0.130 0.000 1.791 10 V CA -0.650 61.712 62.300 0.102 0.000 0.927 10 V CB 2.370 34.221 31.823 0.047 0.000 1.354 10 V HN 0.813 nan 8.190 nan 0.000 0.455 11 P HA 0.577 nan 4.420 nan 0.000 0.268 11 P C -0.660 176.557 177.300 -0.138 0.000 1.205 11 P CA 0.420 63.439 63.100 -0.136 0.000 0.771 11 P CB 1.517 33.105 31.700 -0.186 0.000 0.858 12 A N 3.039 125.736 122.820 -0.205 0.000 2.568 12 A HA 0.777 5.097 4.320 -0.000 0.000 0.291 12 A C -0.765 176.737 177.584 -0.136 0.000 1.159 12 A CA -0.803 51.157 52.037 -0.128 0.000 0.679 12 A CB 1.682 20.637 19.000 -0.075 0.000 1.285 12 A HN 0.661 nan 8.150 nan 0.000 0.428 13 R N -0.456 119.986 120.500 -0.097 0.000 2.867 13 R HA 0.851 5.191 4.340 -0.000 0.000 0.268 13 R C -1.736 174.525 176.300 -0.065 0.000 1.014 13 R CA -0.587 55.465 56.100 -0.079 0.000 0.946 13 R CB 1.046 31.306 30.300 -0.067 0.000 1.208 13 R HN 0.435 nan 8.270 nan 0.000 0.477 14 I N 0.842 121.384 120.570 -0.047 0.000 2.957 14 I HA 0.443 4.613 4.170 -0.000 0.000 0.310 14 I C -0.447 175.660 176.117 -0.017 0.000 1.063 14 I CA -1.166 60.111 61.300 -0.037 0.000 1.033 14 I CB 1.908 39.894 38.000 -0.025 0.000 1.230 14 I HN 0.475 nan 8.210 nan 0.000 0.447 15 I N 2.981 123.550 120.570 -0.003 0.000 2.476 15 I HA 0.234 4.404 4.170 -0.000 0.000 0.281 15 I C -0.198 175.938 176.117 0.032 0.000 1.040 15 I CA -0.402 60.910 61.300 0.021 0.000 1.094 15 I CB 1.096 39.123 38.000 0.045 0.000 1.219 15 I HN 0.625 nan 8.210 nan 0.000 0.450 16 C N 4.183 123.498 119.300 0.025 0.000 2.396 16 C HA 0.635 5.096 4.460 -0.000 0.000 0.359 16 C C 1.942 176.949 174.990 0.029 0.000 1.307 16 C CA 0.107 59.142 59.018 0.027 0.000 2.392 16 C CB 1.056 28.809 27.740 0.022 0.000 2.245 16 C HN 0.980 nan 8.230 nan 0.000 0.615 17 G N -0.223 108.593 108.800 0.027 0.000 2.985 17 G HA2 0.128 4.088 3.960 -0.000 0.000 0.209 17 G HA3 0.128 4.088 3.960 -0.000 0.000 0.209 17 G C 0.488 175.399 174.900 0.018 0.000 1.165 17 G CA 0.908 46.020 45.100 0.022 0.000 0.776 17 G HN 1.270 nan 8.290 nan 0.000 0.541 18 C N -1.920 117.392 119.300 0.019 0.000 3.517 18 C HA 0.759 5.219 4.460 -0.000 0.000 0.202 18 C C 1.417 176.416 174.990 0.016 0.000 1.370 18 C CA -0.616 58.412 59.018 0.017 0.000 1.308 18 C CB -0.255 27.497 27.740 0.020 0.000 1.840 18 C HN 1.002 nan 8.230 nan 0.000 0.525 19 G N 2.481 111.289 108.800 0.014 0.000 3.879 19 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.318 19 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.318 19 G C 0.232 175.139 174.900 0.011 0.000 1.344 19 G CA 0.717 45.824 45.100 0.012 0.000 1.024 19 G HN 1.254 nan 8.290 nan 0.000 0.681 20 N N 0.109 118.815 118.700 0.011 0.000 1.368 20 N HA 0.029 4.769 4.740 -0.000 0.000 0.392 20 N C -0.610 174.905 175.510 0.008 0.000 1.170 20 N CA 0.700 53.756 53.050 0.010 0.000 0.768 20 N CB -0.029 38.467 38.487 0.014 0.000 0.970 20 N HN 0.678 nan 8.380 nan 0.000 0.550 21 V N 6.056 125.972 119.914 0.002 0.000 2.380 21 V HA 0.256 4.376 4.120 -0.000 0.000 0.272 21 V C 0.063 176.151 176.094 -0.010 0.000 1.011 21 V CA -0.667 61.631 62.300 -0.004 0.000 0.826 21 V CB 0.878 32.698 31.823 -0.006 0.000 1.040 21 V HN 0.456 nan 8.190 nan 0.000 0.441 22 I N 2.859 123.424 120.570 -0.009 0.000 3.060 22 I HA 0.211 4.381 4.170 -0.000 0.000 0.285 22 I C 0.640 176.740 176.117 -0.028 0.000 1.190 22 I CA 0.577 61.870 61.300 -0.011 0.000 1.363 22 I CB 0.326 38.324 38.000 -0.003 0.000 1.396 22 I HN 0.644 nan 8.210 nan 0.000 0.607 23 E N 2.738 122.917 120.200 -0.036 0.000 2.283 23 E HA 0.462 4.812 4.350 -0.000 0.000 0.258 23 E C -0.889 175.657 176.600 -0.090 0.000 0.893 23 E CA -0.339 56.015 56.400 -0.077 0.000 0.798 23 E CB 0.981 30.631 29.700 -0.083 0.000 1.242 23 E HN 0.819 nan 8.360 nan 0.000 0.414 24 T N 0.537 115.021 114.554 -0.116 0.000 2.570 24 T HA 0.488 4.838 4.350 -0.000 0.000 0.239 24 T C -0.880 173.681 174.700 -0.231 0.000 0.829 24 T CA -0.408 61.659 62.100 -0.054 0.000 1.264 24 T CB 0.477 69.410 68.868 0.107 0.000 1.546 24 T HN 0.265 nan 8.240 nan 0.000 0.465 25 Y N -0.096 120.197 120.300 -0.011 0.000 2.634 25 Y HA 0.825 5.375 4.550 0.000 0.000 0.340 25 Y C 0.839 176.731 175.900 -0.013 0.000 1.058 25 Y CA 0.072 58.165 58.100 -0.012 0.000 1.081 25 Y CB 2.045 40.500 38.460 -0.009 0.000 1.295 25 Y HN 1.288 nan 8.280 nan 0.000 0.487 26 S N -0.977 114.818 115.700 0.158 0.000 3.576 26 S HA 0.240 4.710 4.470 -0.000 0.000 0.280 26 S C -1.143 173.490 174.600 0.054 0.000 1.207 26 S CA -0.275 57.973 58.200 0.080 0.000 1.725 26 S CB 0.590 63.815 63.200 0.041 0.000 1.452 26 S HN 0.951 nan 8.310 nan 0.000 0.296 27 T N 0.714 115.281 114.554 0.023 0.000 2.881 27 T HA 0.663 5.013 4.350 -0.000 0.000 0.290 27 T C -1.462 173.231 174.700 -0.013 0.000 1.000 27 T CA 0.662 62.769 62.100 0.013 0.000 0.978 27 T CB 0.873 69.750 68.868 0.015 0.000 0.997 27 T HN 1.572 nan 8.240 nan 0.000 0.443 28 K N 5.020 125.410 120.400 -0.017 0.000 5.707 28 K HA -0.064 4.256 4.320 -0.000 0.000 0.660 28 K C -2.564 173.999 176.600 -0.062 0.000 1.386 28 K CA 0.413 56.676 56.287 -0.040 0.000 1.556 28 K CB -0.755 31.711 32.500 -0.056 0.000 1.957 28 K HN 0.479 nan 8.250 nan 0.000 0.357 29 P HA -0.172 nan 4.420 nan 0.000 0.219 29 P C -0.591 176.659 177.300 -0.084 0.000 1.144 29 P CA 1.280 64.343 63.100 -0.063 0.000 0.806 29 P CB 0.163 31.834 31.700 -0.049 0.000 0.771 30 E N -0.500 119.637 120.200 -0.105 0.000 2.109 30 E HA 0.399 4.749 4.350 -0.000 0.000 0.278 30 E C -0.650 175.769 176.600 -0.301 0.000 0.954 30 E CA -0.238 56.075 56.400 -0.145 0.000 0.779 30 E CB 0.479 30.122 29.700 -0.095 0.000 1.093 30 E HN -0.079 nan 8.360 nan 0.000 0.401 31 I N 3.977 124.376 120.570 -0.284 0.000 2.468 31 I HA 0.174 4.344 4.170 -0.000 0.000 0.284 31 I C -1.374 174.588 176.117 -0.258 0.000 1.038 31 I CA -0.925 60.145 61.300 -0.384 0.000 1.083 31 I CB 0.802 38.685 38.000 -0.195 0.000 1.223 31 I HN 0.369 nan 8.210 nan 0.000 0.443 32 Y N 6.316 126.616 120.300 -0.000 0.000 2.751 32 Y HA 0.672 5.222 4.550 -0.000 0.000 0.333 32 Y C -0.131 175.769 175.900 0.000 0.000 1.122 32 Y CA -1.527 56.573 58.100 -0.001 0.000 1.367 32 Y CB -0.391 38.069 38.460 -0.001 0.000 1.242 32 Y HN 0.149 nan 8.280 nan 0.000 0.505 33 V N 3.516 123.506 119.914 0.127 0.000 2.644 33 V HA 0.158 4.278 4.120 -0.000 0.000 0.295 33 V C 0.749 176.888 176.094 0.074 0.000 1.053 33 V CA -0.437 61.917 62.300 0.090 0.000 0.987 33 V CB 1.740 33.589 31.823 0.043 0.000 1.006 33 V HN 0.600 nan 8.190 nan 0.000 0.472 34 E N 2.461 122.697 120.200 0.059 0.000 2.015 34 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 34 E C 0.075 176.692 176.600 0.029 0.000 0.991 34 E CA 1.080 57.503 56.400 0.037 0.000 0.802 34 E CB 0.010 29.725 29.700 0.024 0.000 0.759 34 E HN 0.488 nan 8.360 nan 0.000 0.447 35 V N -0.513 119.418 119.914 0.028 0.000 3.049 35 V HA 0.376 4.496 4.120 -0.000 0.000 0.309 35 V C 0.048 176.163 176.094 0.034 0.000 1.148 35 V CA -0.787 61.530 62.300 0.029 0.000 0.990 35 V CB 1.849 33.687 31.823 0.024 0.000 1.039 35 V HN 0.496 nan 8.190 nan 0.000 0.430 36 C N 0.168 119.490 119.300 0.037 0.000 3.590 36 C HA 0.787 5.247 4.460 -0.000 0.000 0.338 36 C C 0.436 175.455 174.990 0.049 0.000 3.308 36 C CA -0.694 58.346 59.018 0.037 0.000 1.716 36 C CB 1.286 29.043 27.740 0.028 0.000 3.622 36 C HN 0.705 nan 8.230 nan 0.000 0.515 37 S N 0.929 116.655 115.700 0.043 0.000 2.430 37 S HA 0.567 5.037 4.470 -0.000 0.000 0.289 37 S C 0.071 174.695 174.600 0.041 0.000 1.143 37 S CA 0.052 58.282 58.200 0.050 0.000 1.067 37 S CB 0.655 63.877 63.200 0.036 0.000 0.964 37 S HN 0.830 nan 8.310 nan 0.000 0.485 38 K N 1.385 121.816 120.400 0.052 0.000 1.492 38 K HA 0.026 4.346 4.320 -0.000 0.000 0.105 38 K C -0.568 176.050 176.600 0.031 0.000 2.196 38 K CA -0.053 56.253 56.287 0.031 0.000 0.954 38 K CB -0.699 31.818 32.500 0.029 0.000 2.370 38 K HN 0.575 nan 8.250 nan 0.000 0.332 39 C N 3.084 122.432 119.300 0.081 0.000 2.183 39 C HA 0.617 5.077 4.460 -0.000 0.000 0.409 39 C C -1.199 173.683 174.990 -0.181 0.000 1.022 39 C CA 0.132 59.231 59.018 0.136 0.000 1.367 39 C CB -1.501 26.427 27.740 0.314 0.000 1.650 39 C HN 0.412 nan 8.230 nan 0.000 0.499 40 H N 2.203 120.862 119.070 -0.685 0.000 3.130 40 H HA 0.173 4.729 4.556 -0.000 0.000 0.318 40 H C -2.584 172.407 175.328 -0.563 0.000 1.411 40 H CA -0.508 54.925 56.048 -1.024 0.000 1.677 40 H CB 0.818 30.305 29.762 -0.458 0.000 2.441 40 H HN 0.433 nan 8.280 nan 0.000 0.409 41 P HA 0.543 nan 4.420 nan 0.000 0.284 41 P C -0.850 176.130 177.300 -0.533 0.000 1.292 41 P CA -0.383 62.402 63.100 -0.525 0.000 0.800 41 P CB 0.826 32.478 31.700 -0.079 0.000 1.188 42 F N -3.564 116.438 119.950 0.087 0.000 3.052 42 F HA 0.375 4.902 4.527 -0.000 0.000 0.323 42 F C -0.245 175.739 175.800 0.305 0.000 1.178 42 F CA -2.112 55.983 58.000 0.159 0.000 0.892 42 F CB -1.156 37.899 39.000 0.093 0.000 1.416 42 F HN 0.505 nan 8.300 nan 0.000 0.488 43 Y N -0.104 120.321 120.300 0.208 0.000 2.710 43 Y HA -0.141 4.409 4.550 -0.000 0.000 0.345 43 Y C 0.844 176.765 175.900 0.035 0.000 1.217 43 Y CA -0.179 57.962 58.100 0.067 0.000 1.313 43 Y CB -2.277 36.176 38.460 -0.012 0.000 1.158 43 Y HN 1.535 nan 8.280 nan 0.000 0.706 44 T N 0.094 114.404 114.554 -0.406 0.000 2.274 44 T HA 0.179 4.529 4.350 -0.000 0.000 0.178 44 T C 0.837 175.288 174.700 -0.414 0.000 1.049 44 T CA 0.466 62.319 62.100 -0.411 0.000 1.255 44 T CB -1.006 67.679 68.868 -0.306 0.000 0.980 44 T HN 1.509 nan 8.240 nan 0.000 0.434 45 G N 2.170 110.847 108.800 -0.205 0.000 2.468 45 G HA2 0.458 4.418 3.960 -0.000 0.000 0.264 45 G HA3 0.458 4.418 3.960 -0.000 0.000 0.264 45 G C -0.231 174.592 174.900 -0.128 0.000 1.460 45 G CA -0.201 44.810 45.100 -0.147 0.000 1.060 45 G HN 1.122 nan 8.290 nan 0.000 0.543 46 Q N -2.273 117.479 119.800 -0.081 0.000 2.518 46 Q HA 0.363 4.703 4.340 -0.000 0.000 0.254 46 Q C -0.965 175.012 176.000 -0.038 0.000 0.962 46 Q CA -0.490 55.278 55.803 -0.058 0.000 0.982 46 Q CB 1.491 30.192 28.738 -0.062 0.000 1.516 46 Q HN 0.517 nan 8.270 nan 0.000 0.426 47 Q N 1.628 121.415 119.800 -0.021 0.000 3.177 47 Q HA 0.653 4.993 4.340 -0.000 0.000 0.339 47 Q C -1.324 174.686 176.000 0.016 0.000 0.912 47 Q CA -0.653 55.143 55.803 -0.011 0.000 0.818 47 Q CB 2.090 30.826 28.738 -0.004 0.000 1.448 47 Q HN 0.670 nan 8.270 nan 0.000 0.489 48 R N 0.505 121.033 120.500 0.047 0.000 3.233 48 R HA 0.353 4.693 4.340 -0.000 0.000 0.301 48 R C -2.165 174.348 176.300 0.355 0.000 1.018 48 R CA -0.012 56.168 56.100 0.133 0.000 0.989 48 R CB -0.011 30.356 30.300 0.111 0.000 1.393 48 R HN 0.431 nan 8.270 nan 0.000 0.370 49 F N 1.635 121.581 119.950 -0.006 0.000 2.822 49 F HA 0.120 4.647 4.527 -0.000 0.000 0.323 49 F C 0.784 176.581 175.800 -0.004 0.000 1.133 49 F CA -0.416 57.581 58.000 -0.005 0.000 0.941 49 F CB 0.867 39.864 39.000 -0.005 0.000 1.263 49 F HN 0.070 nan 8.300 nan 0.000 0.451 50 V N 1.885 121.704 119.914 -0.158 0.000 2.321 50 V HA -0.208 3.912 4.120 -0.000 0.000 0.200 50 V C 1.456 177.541 176.094 -0.015 0.000 0.881 50 V CA 2.714 64.935 62.300 -0.132 0.000 1.012 50 V CB -0.370 31.313 31.823 -0.233 0.000 0.673 50 V HN 1.196 nan 8.190 nan 0.000 0.519 51 D N -2.407 117.989 120.400 -0.007 0.000 1.827 51 D HA -0.242 4.398 4.640 -0.000 0.000 0.210 51 D C 1.250 177.550 176.300 0.000 0.000 1.216 51 D CA 2.118 56.129 54.000 0.018 0.000 1.334 51 D CB -2.030 38.791 40.800 0.036 0.000 1.400 51 D HN 0.773 nan 8.370 nan 0.000 0.649 52 T N -2.079 112.466 114.554 -0.014 0.000 2.821 52 T HA -0.024 4.326 4.350 -0.000 0.000 0.267 52 T C 0.765 175.455 174.700 -0.017 0.000 1.046 52 T CA 1.236 63.327 62.100 -0.015 0.000 1.139 52 T CB -0.107 68.749 68.868 -0.020 0.000 0.871 52 T HN 0.248 nan 8.240 nan 0.000 0.454 53 E N 1.749 121.934 120.200 -0.026 0.000 2.289 53 E HA 0.487 4.837 4.350 -0.000 0.000 0.278 53 E C 0.263 176.854 176.600 -0.015 0.000 1.032 53 E CA -0.231 56.155 56.400 -0.024 0.000 0.854 53 E CB 1.206 30.885 29.700 -0.036 0.000 1.046 53 E HN 0.504 nan 8.360 nan 0.000 0.409 54 G N 2.841 111.634 108.800 -0.011 0.000 4.975 54 G HA2 0.259 4.219 3.960 -0.000 0.000 0.312 54 G HA3 0.259 4.219 3.960 -0.000 0.000 0.312 54 G C 0.076 174.972 174.900 -0.007 0.000 1.425 54 G CA -0.530 44.566 45.100 -0.007 0.000 1.076 54 G HN 0.238 nan 8.290 nan 0.000 0.586 55 R N -0.001 120.493 120.500 -0.009 0.000 2.734 55 R HA 0.276 4.616 4.340 -0.000 0.000 0.395 55 R C -0.044 176.252 176.300 -0.007 0.000 1.096 55 R CA -0.313 55.782 56.100 -0.008 0.000 1.071 55 R CB 0.844 31.137 30.300 -0.011 0.000 1.348 55 R HN 0.082 nan 8.270 nan 0.000 0.600 56 V N 1.108 121.020 119.914 -0.004 0.000 2.584 56 V HA 0.261 4.381 4.120 -0.000 0.000 0.319 56 V C 0.338 176.433 176.094 0.002 0.000 1.363 56 V CA 0.237 62.536 62.300 -0.001 0.000 1.518 56 V CB -0.100 31.724 31.823 0.002 0.000 1.514 56 V HN 0.502 nan 8.190 nan 0.000 0.553 57 E N 0.708 120.908 120.200 0.001 0.000 1.688 57 E HA 0.241 4.591 4.350 -0.000 0.000 0.247 57 E C 0.507 177.108 176.600 0.000 0.000 1.060 57 E CA 1.065 57.466 56.400 0.002 0.000 1.628 57 E CB 0.032 29.734 29.700 0.003 0.000 3.984 57 E HN 0.530 nan 8.360 nan 0.000 0.903 58 R N 0.000 120.500 120.500 -0.000 0.000 2.786 58 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 58 R CA 0.000 nan 56.100 nan 0.000 0.921 58 R CB 0.000 nan 30.300 nan 0.000 0.687 58 R HN 0.000 nan 8.270 nan 0.000 0.535