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 2vhn_1_Y DATA FIRST_RESID 1 DATA SEQUENCE AKTIKITQTR SAIGRLPKHK ATLLGLGLRR IGHTVEREDT PAIRGMINAV DATA SEQUENCE SFMVKVEE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 K N -1.880 118.523 120.400 0.005 0.000 1.944 2 K HA 0.687 5.007 4.320 -0.000 0.000 0.252 2 K C -1.347 175.253 176.600 -0.001 0.000 0.834 2 K CA 0.036 56.324 56.287 0.003 0.000 0.691 2 K CB 1.391 33.893 32.500 0.003 0.000 1.738 2 K HN 0.451 nan 8.250 nan 0.000 0.540 3 T N 0.727 115.278 114.554 -0.005 0.000 3.105 3 T HA 0.276 4.626 4.350 -0.000 0.000 0.321 3 T C -1.156 173.537 174.700 -0.013 0.000 1.135 3 T CA -0.733 61.363 62.100 -0.007 0.000 1.053 3 T CB 0.700 69.564 68.868 -0.007 0.000 1.133 3 T HN 0.584 nan 8.240 nan 0.000 0.463 4 I N 5.359 125.921 120.570 -0.013 0.000 3.450 4 I HA -0.039 4.131 4.170 -0.000 0.000 0.336 4 I C 0.059 176.162 176.117 -0.023 0.000 1.252 4 I CA 1.229 62.518 61.300 -0.018 0.000 1.427 4 I CB -0.236 37.755 38.000 -0.015 0.000 1.367 4 I HN 1.002 nan 8.210 nan 0.000 0.485 5 K N 6.489 126.871 120.400 -0.030 0.000 4.722 5 K HA -0.075 4.245 4.320 -0.000 0.000 0.810 5 K C -1.525 175.052 176.600 -0.038 0.000 1.314 5 K CA 0.467 56.731 56.287 -0.038 0.000 1.472 5 K CB -0.437 32.044 32.500 -0.033 0.000 2.438 5 K HN 0.737 nan 8.250 nan 0.000 0.298 6 I N 2.192 122.735 120.570 -0.044 0.000 2.571 6 I HA 0.510 4.680 4.170 -0.000 0.000 0.289 6 I C 0.111 176.198 176.117 -0.051 0.000 1.115 6 I CA 0.089 61.364 61.300 -0.042 0.000 1.045 6 I CB 1.696 39.680 38.000 -0.027 0.000 1.238 6 I HN 0.539 nan 8.210 nan 0.000 0.424 7 T N 3.368 117.890 114.554 -0.055 0.000 2.902 7 T HA 0.445 4.795 4.350 -0.000 0.000 0.287 7 T C -0.045 174.632 174.700 -0.039 0.000 1.048 7 T CA -0.492 61.577 62.100 -0.053 0.000 0.941 7 T CB 1.147 69.979 68.868 -0.060 0.000 1.432 7 T HN 0.778 nan 8.240 nan 0.000 0.586 8 Q N 0.602 120.383 119.800 -0.032 0.000 3.021 8 Q HA 0.317 4.657 4.340 -0.000 0.000 0.234 8 Q C 0.263 176.230 176.000 -0.054 0.000 0.930 8 Q CA -0.248 55.536 55.803 -0.030 0.000 0.714 8 Q CB 0.503 29.250 28.738 0.015 0.000 1.325 8 Q HN 1.032 nan 8.270 nan 0.000 0.473 9 T N 1.902 116.384 114.554 -0.121 0.000 4.398 9 T HA -0.335 4.015 4.350 -0.000 0.000 0.345 9 T C -0.104 174.557 174.700 -0.065 0.000 1.217 9 T CA 2.175 64.176 62.100 -0.165 0.000 0.932 9 T CB -0.040 68.722 68.868 -0.177 0.000 0.888 9 T HN 0.739 nan 8.240 nan 0.000 0.388 10 R N 0.435 120.929 120.500 -0.009 0.000 2.921 10 R HA 0.553 4.893 4.340 -0.000 0.000 0.269 10 R C -0.445 175.892 176.300 0.062 0.000 1.696 10 R CA 0.667 56.785 56.100 0.030 0.000 1.161 10 R CB 0.850 31.176 30.300 0.043 0.000 1.337 10 R HN 0.980 nan 8.270 nan 0.000 0.496 11 S N 1.450 117.176 115.700 0.042 0.000 3.497 11 S HA 0.988 5.458 4.470 -0.000 0.000 0.319 11 S C -0.156 174.459 174.600 0.026 0.000 1.195 11 S CA -0.033 58.194 58.200 0.045 0.000 1.118 11 S CB 1.105 64.338 63.200 0.055 0.000 1.495 11 S HN 1.106 nan 8.310 nan 0.000 0.655 12 A N 0.053 122.885 122.820 0.022 0.000 3.556 12 A HA 0.241 4.561 4.320 -0.000 0.000 0.054 12 A C -0.730 176.864 177.584 0.016 0.000 1.301 12 A CA -0.196 51.851 52.037 0.016 0.000 1.208 12 A CB -1.525 17.483 19.000 0.013 0.000 0.874 12 A HN 1.771 nan 8.150 nan 0.000 0.414 13 I N 0.056 120.634 120.570 0.014 0.000 2.813 13 I HA 0.466 4.636 4.170 -0.000 0.000 0.287 13 I C 1.318 177.443 176.117 0.013 0.000 1.196 13 I CA 1.330 62.638 61.300 0.014 0.000 1.421 13 I CB -0.564 37.443 38.000 0.011 0.000 1.365 13 I HN 2.413 nan 8.210 nan 0.000 0.591 14 G N 4.236 113.045 108.800 0.015 0.000 2.163 14 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.213 14 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.213 14 G C 0.228 175.137 174.900 0.015 0.000 0.991 14 G CA -0.504 44.603 45.100 0.013 0.000 0.653 14 G HN 0.698 nan 8.290 nan 0.000 0.518 15 R N -0.445 120.069 120.500 0.023 0.000 2.720 15 R HA 0.730 5.070 4.340 -0.000 0.000 0.272 15 R C 0.204 176.560 176.300 0.095 0.000 0.991 15 R CA -0.844 55.275 56.100 0.032 0.000 1.010 15 R CB 1.116 31.415 30.300 -0.002 0.000 1.141 15 R HN 0.115 nan 8.270 nan 0.000 0.494 16 L N 1.937 123.281 121.223 0.202 0.000 2.475 16 L HA 0.200 4.540 4.340 -0.000 0.000 0.253 16 L C -1.399 175.566 176.870 0.158 0.000 1.198 16 L CA -1.122 53.834 54.840 0.192 0.000 0.814 16 L CB 0.239 42.432 42.059 0.223 0.000 1.134 16 L HN 0.434 nan 8.230 nan 0.000 0.478 17 P HA 0.021 nan 4.420 nan 0.000 0.226 17 P C 0.833 178.128 177.300 -0.008 0.000 1.161 17 P CA 0.651 63.774 63.100 0.038 0.000 0.804 17 P CB 0.279 31.990 31.700 0.018 0.000 0.829 18 K N -1.200 119.146 120.400 -0.090 0.000 2.362 18 K HA -0.171 4.149 4.320 -0.000 0.000 0.202 18 K C 1.828 178.294 176.600 -0.222 0.000 1.045 18 K CA 1.277 57.458 56.287 -0.175 0.000 0.936 18 K CB -0.545 31.800 32.500 -0.258 0.000 0.747 18 K HN 0.393 nan 8.250 nan 0.000 0.467 19 H N 0.060 119.139 119.070 0.015 0.000 2.283 19 H HA 0.152 4.708 4.556 -0.000 0.000 0.320 19 H C 1.688 177.026 175.328 0.017 0.000 1.074 19 H CA 0.708 56.768 56.048 0.019 0.000 1.476 19 H CB -0.265 29.512 29.762 0.025 0.000 1.465 19 H HN -0.008 nan 8.280 nan 0.000 0.573 20 K N 0.997 121.499 120.400 0.170 0.000 2.117 20 K HA -0.263 4.057 4.320 -0.000 0.000 0.215 20 K C 2.276 178.912 176.600 0.059 0.000 1.053 20 K CA 1.706 58.047 56.287 0.090 0.000 0.935 20 K CB -0.328 32.212 32.500 0.065 0.000 0.719 20 K HN 0.218 nan 8.250 nan 0.000 0.460 21 A N 1.224 124.070 122.820 0.044 0.000 1.869 21 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 21 A C 2.326 179.928 177.584 0.030 0.000 1.203 21 A CA 2.919 54.972 52.037 0.026 0.000 0.638 21 A CB -1.546 17.460 19.000 0.010 0.000 0.831 21 A HN 0.598 nan 8.150 nan 0.000 0.450 22 T N -1.770 112.806 114.554 0.037 0.000 2.996 22 T HA -0.023 4.327 4.350 -0.000 0.000 0.271 22 T C 1.123 175.850 174.700 0.046 0.000 1.126 22 T CA 1.270 63.395 62.100 0.040 0.000 1.103 22 T CB -0.507 68.391 68.868 0.051 0.000 0.870 22 T HN 0.281 nan 8.240 nan 0.000 0.528 23 L N 0.278 121.531 121.223 0.050 0.000 2.688 23 L HA 0.286 4.626 4.340 -0.000 0.000 0.234 23 L C 1.339 178.227 176.870 0.029 0.000 1.192 23 L CA -0.005 54.861 54.840 0.042 0.000 0.984 23 L CB -0.024 42.062 42.059 0.046 0.000 1.232 23 L HN 0.332 nan 8.230 nan 0.000 0.465 24 L N -1.092 120.146 121.223 0.025 0.000 2.694 24 L HA 0.273 4.613 4.340 -0.000 0.000 0.228 24 L C 2.337 179.217 176.870 0.018 0.000 1.048 24 L CA 0.938 55.788 54.840 0.018 0.000 0.887 24 L CB -0.815 41.252 42.059 0.013 0.000 1.265 24 L HN 0.194 nan 8.230 nan 0.000 0.492 25 G N 0.946 109.757 108.800 0.018 0.000 2.516 25 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.221 25 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.221 25 G C 0.684 175.595 174.900 0.020 0.000 1.107 25 G CA 0.471 45.581 45.100 0.017 0.000 0.747 25 G HN 0.290 nan 8.290 nan 0.000 0.567 26 L N 0.411 121.649 121.223 0.024 0.000 2.342 26 L HA 0.478 4.818 4.340 -0.000 0.000 0.276 26 L C 0.674 177.563 176.870 0.032 0.000 0.997 26 L CA -1.018 53.839 54.840 0.029 0.000 0.838 26 L CB 1.907 43.984 42.059 0.030 0.000 1.224 26 L HN -0.060 nan 8.230 nan 0.000 0.416 27 G N 4.277 113.099 108.800 0.035 0.000 2.924 27 G HA2 0.331 4.291 3.960 -0.000 0.000 0.273 27 G HA3 0.331 4.291 3.960 -0.000 0.000 0.273 27 G C -0.149 174.775 174.900 0.040 0.000 0.734 27 G CA -0.145 44.973 45.100 0.030 0.000 2.065 27 G HN 0.285 nan 8.290 nan 0.000 0.580 28 L N 3.441 124.682 121.223 0.031 0.000 2.417 28 L HA 0.351 4.691 4.340 -0.000 0.000 0.258 28 L C 0.650 177.506 176.870 -0.024 0.000 1.088 28 L CA -0.733 54.131 54.840 0.041 0.000 0.975 28 L CB 0.296 42.394 42.059 0.065 0.000 1.341 28 L HN 0.325 nan 8.230 nan 0.000 0.431 29 R N 3.554 123.983 120.500 -0.119 0.000 2.641 29 R HA 0.430 4.770 4.340 -0.000 0.000 0.269 29 R C 0.386 176.609 176.300 -0.130 0.000 1.074 29 R CA -0.593 55.425 56.100 -0.136 0.000 1.133 29 R CB 0.342 30.530 30.300 -0.186 0.000 1.029 29 R HN 0.505 nan 8.270 nan 0.000 0.488 30 R N -0.198 120.259 120.500 -0.071 0.000 3.438 30 R HA -0.227 4.113 4.340 -0.000 0.000 0.624 30 R C 0.523 176.824 176.300 0.001 0.000 0.241 30 R CA 1.014 57.094 56.100 -0.033 0.000 1.919 30 R CB -1.501 28.778 30.300 -0.035 0.000 0.864 30 R HN 0.773 nan 8.270 nan 0.000 0.623 31 I N -1.947 118.634 120.570 0.019 0.000 2.822 31 I HA 0.558 4.728 4.170 -0.000 0.000 0.312 31 I C 1.389 177.537 176.117 0.052 0.000 1.011 31 I CA 0.430 61.749 61.300 0.031 0.000 1.105 31 I CB 0.648 38.659 38.000 0.019 0.000 1.291 31 I HN 1.042 nan 8.210 nan 0.000 0.474 32 G N 3.264 112.086 108.800 0.037 0.000 4.236 32 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.222 32 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.222 32 G C 0.624 175.555 174.900 0.052 0.000 1.354 32 G CA 0.770 45.887 45.100 0.027 0.000 0.966 32 G HN 1.403 nan 8.290 nan 0.000 0.624 33 H N 3.144 122.204 119.070 -0.016 0.000 3.218 33 H HA 0.232 4.788 4.556 -0.000 0.000 0.259 33 H C 0.586 175.905 175.328 -0.016 0.000 0.834 33 H CA 1.831 57.871 56.048 -0.013 0.000 1.424 33 H CB -0.269 29.488 29.762 -0.009 0.000 1.405 33 H HN 0.592 nan 8.280 nan 0.000 0.520 34 T N 3.555 117.883 114.554 -0.378 0.000 2.927 34 T HA 0.594 4.944 4.350 -0.000 0.000 0.281 34 T C 0.091 174.579 174.700 -0.353 0.000 0.998 34 T CA -0.101 61.850 62.100 -0.247 0.000 1.019 34 T CB 1.083 69.860 68.868 -0.153 0.000 1.061 34 T HN 0.412 nan 8.240 nan 0.000 0.518 35 V N 1.438 121.266 119.914 -0.143 0.000 4.087 35 V HA 0.765 4.885 4.120 -0.000 0.000 0.307 35 V C -0.995 175.069 176.094 -0.049 0.000 1.472 35 V CA -0.798 61.449 62.300 -0.089 0.000 0.924 35 V CB 1.408 33.233 31.823 0.005 0.000 1.193 35 V HN 1.143 nan 8.190 nan 0.000 0.472 36 E N -0.569 119.619 120.200 -0.021 0.000 2.374 36 E HA 0.621 4.971 4.350 -0.000 0.000 0.281 36 E C -1.457 175.140 176.600 -0.005 0.000 1.170 36 E CA -0.953 55.437 56.400 -0.016 0.000 0.919 36 E CB 1.584 31.269 29.700 -0.023 0.000 1.218 36 E HN 0.457 nan 8.360 nan 0.000 0.425 37 R N 0.113 120.611 120.500 -0.004 0.000 3.720 37 R HA 0.226 4.566 4.340 -0.000 0.000 0.258 37 R C -0.973 175.326 176.300 -0.001 0.000 1.014 37 R CA -0.805 55.295 56.100 -0.000 0.000 0.849 37 R CB 0.150 30.453 30.300 0.004 0.000 1.669 37 R HN 0.697 nan 8.270 nan 0.000 0.399 38 E N 2.437 122.637 120.200 0.001 0.000 2.265 38 E HA -0.004 4.346 4.350 -0.000 0.000 0.272 38 E C -0.458 176.142 176.600 -0.000 0.000 1.067 38 E CA 0.077 56.477 56.400 0.000 0.000 0.900 38 E CB 0.316 30.017 29.700 0.001 0.000 1.017 38 E HN 0.212 nan 8.360 nan 0.000 0.431 39 D N 3.816 124.215 120.400 -0.002 0.000 2.606 39 D HA -0.063 4.577 4.640 -0.000 0.000 0.234 39 D C -0.759 175.541 176.300 -0.000 0.000 1.140 39 D CA 0.504 54.503 54.000 -0.002 0.000 1.182 39 D CB -0.074 40.724 40.800 -0.003 0.000 1.130 39 D HN 0.276 nan 8.370 nan 0.000 0.485 40 T N 1.534 116.088 114.554 0.001 0.000 2.888 40 T HA 0.410 4.760 4.350 -0.000 0.000 0.284 40 T C -1.830 172.871 174.700 0.003 0.000 1.017 40 T CA -2.097 60.004 62.100 0.002 0.000 1.022 40 T CB 1.836 70.705 68.868 0.002 0.000 1.013 40 T HN -0.064 nan 8.240 nan 0.000 0.465 41 P HA -0.024 nan 4.420 nan 0.000 0.218 41 P C 1.221 178.523 177.300 0.005 0.000 1.146 41 P CA 1.074 64.176 63.100 0.004 0.000 0.813 41 P CB -0.020 31.682 31.700 0.003 0.000 0.778 42 A N 0.568 123.390 122.820 0.004 0.000 1.836 42 A HA -0.227 4.093 4.320 -0.000 0.000 0.215 42 A C 2.159 179.746 177.584 0.006 0.000 1.214 42 A CA 1.774 53.814 52.037 0.005 0.000 0.636 42 A CB -1.759 17.243 19.000 0.004 0.000 0.847 42 A HN 0.144 nan 8.150 nan 0.000 0.451 43 I N -0.075 120.499 120.570 0.006 0.000 2.335 43 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 43 I C 2.364 178.486 176.117 0.009 0.000 1.129 43 I CA 1.999 63.304 61.300 0.008 0.000 1.402 43 I CB -0.753 37.252 38.000 0.007 0.000 1.069 43 I HN 0.515 nan 8.210 nan 0.000 0.424 44 R N 0.765 121.269 120.500 0.007 0.000 2.261 44 R HA -0.171 4.169 4.340 -0.000 0.000 0.236 44 R C 2.114 178.422 176.300 0.012 0.000 1.141 44 R CA 1.373 57.478 56.100 0.008 0.000 1.001 44 R CB -0.463 29.840 30.300 0.006 0.000 0.866 44 R HN 0.539 nan 8.270 nan 0.000 0.468 45 G N 0.907 109.715 108.800 0.012 0.000 2.434 45 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.214 45 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.214 45 G C 1.269 176.182 174.900 0.022 0.000 1.202 45 G CA 0.803 45.912 45.100 0.015 0.000 0.788 45 G HN 0.227 nan 8.290 nan 0.000 0.539 46 M N 0.643 120.256 119.600 0.021 0.000 2.089 46 M HA -0.107 4.373 4.480 -0.000 0.000 0.257 46 M C 2.481 178.804 176.300 0.038 0.000 1.071 46 M CA 1.578 56.896 55.300 0.030 0.000 1.096 46 M CB -0.531 32.084 32.600 0.026 0.000 1.330 46 M HN 0.355 nan 8.290 nan 0.000 0.403 47 I N -1.026 119.561 120.570 0.027 0.000 2.090 47 I HA -0.310 3.860 4.170 -0.000 0.000 0.236 47 I C 2.235 178.373 176.117 0.035 0.000 1.064 47 I CA 1.447 62.762 61.300 0.025 0.000 1.324 47 I CB -1.102 36.905 38.000 0.011 0.000 1.044 47 I HN 0.314 nan 8.210 nan 0.000 0.399 48 N N 1.276 119.995 118.700 0.031 0.000 2.182 48 N HA -0.215 4.525 4.740 -0.000 0.000 0.192 48 N C 1.601 177.144 175.510 0.057 0.000 1.007 48 N CA 1.917 54.989 53.050 0.037 0.000 0.873 48 N CB -0.136 38.369 38.487 0.029 0.000 0.998 48 N HN 0.494 nan 8.380 nan 0.000 0.436 49 A N -0.659 122.200 122.820 0.066 0.000 2.081 49 A HA 0.083 4.403 4.320 -0.000 0.000 0.214 49 A C 1.551 179.236 177.584 0.168 0.000 1.158 49 A CA 0.976 53.073 52.037 0.100 0.000 0.724 49 A CB -0.001 19.043 19.000 0.074 0.000 0.826 49 A HN 0.204 nan 8.150 nan 0.000 0.463 50 V N -2.514 117.474 119.914 0.125 0.000 3.177 50 V HA 0.191 4.311 4.120 -0.000 0.000 0.342 50 V C 1.471 177.605 176.094 0.067 0.000 1.379 50 V CA 0.474 62.836 62.300 0.103 0.000 1.191 50 V CB -1.037 30.832 31.823 0.077 0.000 1.167 50 V HN 0.420 nan 8.190 nan 0.000 0.471 51 S N 2.270 118.017 115.700 0.079 0.000 2.320 51 S HA -0.410 4.060 4.470 -0.000 0.000 0.320 51 S C 1.620 176.262 174.600 0.069 0.000 1.090 51 S CA 2.909 61.151 58.200 0.071 0.000 1.631 51 S CB -0.810 62.445 63.200 0.091 0.000 1.389 51 S HN 0.880 nan 8.310 nan 0.000 0.474 52 F N 3.475 123.418 119.950 -0.012 0.000 2.025 52 F HA -0.206 4.321 4.527 0.000 0.000 0.297 52 F C 2.219 178.006 175.800 -0.022 0.000 1.132 52 F CA 2.537 60.526 58.000 -0.018 0.000 1.191 52 F CB -0.685 38.299 39.000 -0.026 0.000 0.963 52 F HN 0.335 nan 8.300 nan 0.000 0.481 53 M N 1.031 120.663 119.600 0.053 0.000 4.854 53 M HA -0.217 4.263 4.480 -0.000 0.000 0.317 53 M C 1.336 177.514 176.300 -0.204 0.000 1.008 53 M CA 1.094 56.358 55.300 -0.061 0.000 1.043 53 M CB -2.209 30.403 32.600 0.020 0.000 1.152 53 M HN -0.060 nan 8.290 nan 0.000 0.767 54 V N 2.218 122.073 119.914 -0.099 0.000 3.083 54 V HA -0.102 4.018 4.120 -0.000 0.000 0.303 54 V C 0.803 176.812 176.094 -0.141 0.000 1.151 54 V CA 0.643 62.887 62.300 -0.094 0.000 1.275 54 V CB 0.041 31.841 31.823 -0.039 0.000 0.950 54 V HN 0.412 nan 8.190 nan 0.000 0.506 55 K N 3.656 123.984 120.400 -0.121 0.000 2.621 55 K HA 0.289 4.609 4.320 -0.000 0.000 0.233 55 K C 0.215 176.769 176.600 -0.076 0.000 0.972 55 K CA -0.316 55.898 56.287 -0.121 0.000 0.988 55 K CB 1.814 34.220 32.500 -0.156 0.000 1.187 55 K HN 0.476 nan 8.250 nan 0.000 0.471 56 V N 2.623 122.502 119.914 -0.058 0.000 2.599 56 V HA -0.121 3.999 4.120 -0.000 0.000 0.245 56 V C 1.078 177.149 176.094 -0.039 0.000 1.046 56 V CA 1.108 63.382 62.300 -0.042 0.000 1.065 56 V CB -0.006 31.799 31.823 -0.029 0.000 0.703 56 V HN 0.764 nan 8.190 nan 0.000 0.464 57 E N 2.041 122.217 120.200 -0.040 0.000 4.166 57 E HA 0.068 4.418 4.350 -0.000 0.000 0.527 57 E C 0.438 177.020 176.600 -0.030 0.000 1.527 57 E CA 0.599 56.980 56.400 -0.031 0.000 3.315 57 E CB -0.170 29.511 29.700 -0.032 0.000 1.030 57 E HN 0.876 nan 8.360 nan 0.000 0.482 58 E N 0.000 120.185 120.200 -0.025 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 58 E CB 0.000 29.682 29.700 -0.029 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440