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 2qbg_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 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 K N 1.017 121.412 120.400 -0.008 0.000 1.993 2 K HA 0.007 4.327 4.320 -0.000 0.000 0.222 2 K C 1.283 177.877 176.600 -0.011 0.000 1.021 2 K CA 2.401 58.682 56.287 -0.009 0.000 1.023 2 K CB -1.083 31.411 32.500 -0.010 0.000 0.799 2 K HN 0.720 nan 8.250 nan 0.000 0.444 3 T N -2.821 111.725 114.554 -0.014 0.000 3.123 3 T HA 0.266 4.616 4.350 -0.000 0.000 0.259 3 T C 0.113 174.801 174.700 -0.021 0.000 0.871 3 T CA -0.312 61.778 62.100 -0.017 0.000 0.857 3 T CB 0.286 69.143 68.868 -0.019 0.000 1.267 3 T HN 0.274 nan 8.240 nan 0.000 0.556 4 I N 1.683 122.240 120.570 -0.021 0.000 8.975 4 I HA -0.153 4.017 4.170 -0.000 0.000 0.126 4 I C -0.600 175.498 176.117 -0.033 0.000 1.857 4 I CA 0.612 61.898 61.300 -0.024 0.000 2.051 4 I CB -0.498 37.489 38.000 -0.021 0.000 3.917 4 I HN 0.489 nan 8.210 nan 0.000 0.173 5 K N 6.293 126.672 120.400 -0.035 0.000 2.394 5 K HA 0.654 4.974 4.320 -0.000 0.000 0.260 5 K C -0.148 176.422 176.600 -0.050 0.000 0.967 5 K CA -0.916 55.342 56.287 -0.047 0.000 0.855 5 K CB 2.176 34.650 32.500 -0.044 0.000 1.101 5 K HN 0.296 nan 8.250 nan 0.000 0.433 6 I N 0.956 121.488 120.570 -0.063 0.000 3.244 6 I HA 0.430 4.600 4.170 -0.000 0.000 0.314 6 I C 0.464 176.542 176.117 -0.065 0.000 1.043 6 I CA -0.489 60.774 61.300 -0.061 0.000 1.099 6 I CB 1.013 38.975 38.000 -0.063 0.000 1.449 6 I HN 0.515 nan 8.210 nan 0.000 0.625 7 T N 0.761 115.281 114.554 -0.057 0.000 3.012 7 T HA 0.133 4.483 4.350 -0.000 0.000 0.330 7 T C 0.334 175.006 174.700 -0.047 0.000 1.321 7 T CA -0.369 61.705 62.100 -0.044 0.000 1.067 7 T CB 2.319 71.165 68.868 -0.037 0.000 1.235 7 T HN 0.520 nan 8.240 nan 0.000 0.479 8 Q N 1.329 121.114 119.800 -0.024 0.000 2.119 8 Q HA -0.048 4.292 4.340 -0.000 0.000 0.201 8 Q C 1.408 177.365 176.000 -0.073 0.000 0.972 8 Q CA 2.661 58.439 55.803 -0.042 0.000 0.847 8 Q CB -0.547 28.188 28.738 -0.006 0.000 0.903 8 Q HN 1.013 nan 8.270 nan 0.000 0.433 9 T N -1.398 113.126 114.554 -0.049 0.000 13.322 9 T HA -0.336 4.014 4.350 -0.000 0.000 0.419 9 T C 0.272 174.946 174.700 -0.043 0.000 1.441 9 T CA 2.068 64.139 62.100 -0.049 0.000 2.359 9 T CB -0.846 67.980 68.868 -0.070 0.000 2.804 9 T HN 0.412 nan 8.240 nan 0.000 0.600 10 R N 0.912 121.370 120.500 -0.070 0.000 2.856 10 R HA 0.695 5.035 4.340 -0.000 0.000 0.258 10 R C 0.017 176.287 176.300 -0.050 0.000 1.066 10 R CA -0.372 55.700 56.100 -0.045 0.000 1.045 10 R CB 1.687 31.969 30.300 -0.030 0.000 1.178 10 R HN 0.424 nan 8.270 nan 0.000 0.499 11 S N -0.144 115.546 115.700 -0.017 0.000 2.585 11 S HA 0.315 4.785 4.470 -0.000 0.000 0.273 11 S C 0.065 174.664 174.600 -0.002 0.000 1.339 11 S CA -0.323 57.872 58.200 -0.009 0.000 1.028 11 S CB 0.937 64.142 63.200 0.007 0.000 0.906 11 S HN 0.668 nan 8.310 nan 0.000 0.528 12 A N 4.935 127.756 122.820 0.002 0.000 3.041 12 A HA 0.437 4.757 4.320 -0.000 0.000 0.307 12 A C 0.926 178.535 177.584 0.042 0.000 1.116 12 A CA -0.497 51.555 52.037 0.026 0.000 1.001 12 A CB -0.465 18.539 19.000 0.007 0.000 1.112 12 A HN 0.851 nan 8.150 nan 0.000 0.556 13 I N -0.661 119.934 120.570 0.041 0.000 2.277 13 I HA -0.049 4.121 4.170 -0.000 0.000 0.243 13 I C 2.166 178.310 176.117 0.045 0.000 1.094 13 I CA 1.622 62.943 61.300 0.035 0.000 1.393 13 I CB 0.097 38.113 38.000 0.027 0.000 1.078 13 I HN 0.508 nan 8.210 nan 0.000 0.417 14 G N 0.449 109.286 108.800 0.061 0.000 3.605 14 G HA2 0.193 4.153 3.960 -0.000 0.000 0.277 14 G HA3 0.193 4.153 3.960 -0.000 0.000 0.277 14 G C 0.329 175.282 174.900 0.089 0.000 1.093 14 G CA -0.339 44.797 45.100 0.061 0.000 0.821 14 G HN 0.020 nan 8.290 nan 0.000 0.532 15 R N -0.027 120.551 120.500 0.130 0.000 2.649 15 R HA 0.378 4.718 4.340 -0.000 0.000 0.270 15 R C 0.659 177.024 176.300 0.108 0.000 1.105 15 R CA -0.611 55.618 56.100 0.215 0.000 1.193 15 R CB 0.298 30.795 30.300 0.329 0.000 1.120 15 R HN -0.029 nan 8.270 nan 0.000 0.561 16 L N 3.045 124.270 121.223 0.004 0.000 2.483 16 L HA 0.059 4.399 4.340 -0.000 0.000 0.275 16 L C -1.270 175.546 176.870 -0.091 0.000 1.220 16 L CA -1.119 53.606 54.840 -0.191 0.000 0.833 16 L CB 0.099 41.809 42.059 -0.582 0.000 1.102 16 L HN 0.485 nan 8.230 nan 0.000 0.490 17 P HA -0.125 nan 4.420 nan 0.000 0.218 17 P C 1.215 178.514 177.300 -0.002 0.000 1.148 17 P CA 1.334 64.423 63.100 -0.019 0.000 0.822 17 P CB 0.271 31.958 31.700 -0.022 0.000 0.784 18 K N -1.865 118.512 120.400 -0.038 0.000 2.296 18 K HA -0.087 4.233 4.320 -0.000 0.000 0.200 18 K C 1.836 178.521 176.600 0.142 0.000 1.048 18 K CA 0.883 57.183 56.287 0.022 0.000 0.966 18 K CB -0.329 32.171 32.500 -0.000 0.000 0.754 18 K HN 0.307 nan 8.250 nan 0.000 0.466 19 H N 1.378 120.487 119.070 0.065 0.000 2.284 19 H HA 0.003 4.559 4.556 -0.000 0.000 0.304 19 H C 1.775 177.127 175.328 0.040 0.000 1.069 19 H CA 1.154 57.250 56.048 0.081 0.000 1.327 19 H CB -0.087 29.761 29.762 0.144 0.000 1.387 19 H HN 0.063 nan 8.280 nan 0.000 0.498 20 K N 0.531 121.037 120.400 0.177 0.000 2.218 20 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 20 K C 2.239 178.878 176.600 0.065 0.000 1.046 20 K CA 0.911 57.251 56.287 0.089 0.000 0.933 20 K CB -0.016 32.523 32.500 0.064 0.000 0.728 20 K HN 0.187 nan 8.250 nan 0.000 0.454 21 A N 1.669 124.533 122.820 0.074 0.000 1.841 21 A HA -0.182 4.138 4.320 -0.000 0.000 0.214 21 A C 2.469 180.085 177.584 0.052 0.000 1.195 21 A CA 2.238 54.307 52.037 0.054 0.000 0.611 21 A CB -1.253 17.777 19.000 0.051 0.000 0.835 21 A HN 0.472 nan 8.150 nan 0.000 0.443 22 T N -1.812 112.784 114.554 0.070 0.000 2.720 22 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 22 T C 1.820 176.537 174.700 0.028 0.000 1.037 22 T CA 1.421 63.551 62.100 0.050 0.000 1.144 22 T CB -0.555 68.350 68.868 0.061 0.000 0.864 22 T HN 0.133 nan 8.240 nan 0.000 0.444 23 L N 0.352 121.592 121.223 0.028 0.000 2.137 23 L HA -0.048 4.292 4.340 -0.000 0.000 0.213 23 L C 2.520 179.402 176.870 0.019 0.000 1.085 23 L CA 1.680 56.525 54.840 0.009 0.000 0.760 23 L CB -1.097 40.968 42.059 0.010 0.000 0.893 23 L HN 0.413 nan 8.230 nan 0.000 0.434 24 L N -0.192 121.046 121.223 0.026 0.000 2.023 24 L HA -0.013 4.327 4.340 -0.000 0.000 0.205 24 L C 2.444 179.329 176.870 0.024 0.000 1.073 24 L CA 2.029 56.884 54.840 0.025 0.000 0.745 24 L CB -1.031 41.042 42.059 0.023 0.000 0.900 24 L HN 0.171 nan 8.230 nan 0.000 0.435 25 G N -0.122 108.690 108.800 0.021 0.000 2.469 25 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 25 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 25 G C 1.577 176.484 174.900 0.013 0.000 1.150 25 G CA 1.201 46.312 45.100 0.017 0.000 0.763 25 G HN 0.427 nan 8.290 nan 0.000 0.561 26 L N 0.431 121.660 121.223 0.010 0.000 2.551 26 L HA 0.143 4.483 4.340 -0.000 0.000 0.228 26 L C 2.380 179.260 176.870 0.015 0.000 1.153 26 L CA 0.540 55.380 54.840 0.001 0.000 0.851 26 L CB -0.216 41.837 42.059 -0.011 0.000 0.959 26 L HN 0.445 nan 8.230 nan 0.000 0.451 27 G N 0.329 109.152 108.800 0.039 0.000 2.220 27 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.269 27 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.269 27 G C 0.425 175.430 174.900 0.175 0.000 0.977 27 G CA -0.006 45.142 45.100 0.080 0.000 0.634 27 G HN 0.264 nan 8.290 nan 0.000 0.539 28 L N 0.101 121.412 121.223 0.146 0.000 2.601 28 L HA 0.171 4.511 4.340 -0.000 0.000 0.277 28 L C 1.858 178.817 176.870 0.147 0.000 1.219 28 L CA 0.412 55.391 54.840 0.231 0.000 0.915 28 L CB 0.345 42.450 42.059 0.076 0.000 1.160 28 L HN 0.301 nan 8.230 nan 0.000 0.494 29 R N 2.529 123.064 120.500 0.058 0.000 2.055 29 R HA 0.246 4.586 4.340 -0.000 0.000 0.190 29 R C 0.584 176.811 176.300 -0.122 0.000 1.443 29 R CA -0.450 55.557 56.100 -0.154 0.000 1.188 29 R CB 0.194 30.262 30.300 -0.387 0.000 1.068 29 R HN 0.528 nan 8.270 nan 0.000 0.475 30 R N 1.203 121.599 120.500 -0.173 0.000 2.668 30 R HA 0.158 4.498 4.340 -0.000 0.000 0.268 30 R C 1.452 177.744 176.300 -0.014 0.000 1.232 30 R CA -0.034 56.020 56.100 -0.077 0.000 1.166 30 R CB 0.139 30.393 30.300 -0.076 0.000 1.179 30 R HN 0.325 nan 8.270 nan 0.000 0.606 31 I N -2.500 118.064 120.570 -0.010 0.000 3.686 31 I HA 0.289 4.459 4.170 -0.000 0.000 0.308 31 I C 0.543 176.664 176.117 0.007 0.000 1.254 31 I CA 0.549 61.846 61.300 -0.005 0.000 1.175 31 I CB 0.169 38.163 38.000 -0.009 0.000 1.009 31 I HN 0.660 nan 8.210 nan 0.000 0.459 32 G N -0.694 108.124 108.800 0.031 0.000 4.818 32 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.253 32 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.253 32 G C 0.644 175.597 174.900 0.089 0.000 0.986 32 G CA -0.187 44.936 45.100 0.038 0.000 0.785 32 G HN 0.311 nan 8.290 nan 0.000 0.325 33 H N 2.090 121.145 119.070 -0.024 0.000 2.261 33 H HA -0.100 4.456 4.556 -0.000 0.000 0.290 33 H C 1.060 176.376 175.328 -0.021 0.000 1.081 33 H CA 2.433 58.469 56.048 -0.021 0.000 1.196 33 H CB -0.455 29.293 29.762 -0.023 0.000 1.350 33 H HN 0.220 nan 8.280 nan 0.000 0.498 34 T N -0.652 113.875 114.554 -0.045 0.000 1.309 34 T HA -0.106 4.244 4.350 -0.000 0.000 0.685 34 T C -0.419 174.121 174.700 -0.266 0.000 0.967 34 T CA 0.572 62.597 62.100 -0.124 0.000 3.630 34 T CB -1.361 67.471 68.868 -0.059 0.000 2.070 34 T HN 0.420 nan 8.240 nan 0.000 0.393 35 V N 2.535 122.287 119.914 -0.271 0.000 3.113 35 V HA 0.788 4.908 4.120 -0.000 0.000 0.316 35 V C -0.233 175.777 176.094 -0.141 0.000 1.125 35 V CA -0.818 61.319 62.300 -0.272 0.000 1.026 35 V CB 2.183 33.805 31.823 -0.334 0.000 1.080 35 V HN 0.821 nan 8.190 nan 0.000 0.444 36 E N 3.065 123.200 120.200 -0.109 0.000 2.133 36 E HA 0.563 4.913 4.350 -0.000 0.000 0.274 36 E C -0.539 176.028 176.600 -0.054 0.000 0.930 36 E CA -0.530 55.829 56.400 -0.068 0.000 0.770 36 E CB 1.573 31.241 29.700 -0.053 0.000 1.104 36 E HN 0.621 nan 8.360 nan 0.000 0.403 37 R N 2.388 122.862 120.500 -0.043 0.000 3.378 37 R HA 0.370 4.710 4.340 -0.000 0.000 0.224 37 R C -0.378 175.908 176.300 -0.023 0.000 1.689 37 R CA -0.289 55.792 56.100 -0.031 0.000 0.985 37 R CB 0.438 30.720 30.300 -0.030 0.000 1.957 37 R HN 0.466 nan 8.270 nan 0.000 0.541 38 E N -0.465 119.725 120.200 -0.017 0.000 3.751 38 E HA 0.259 4.609 4.350 -0.000 0.000 0.281 38 E C -0.624 175.969 176.600 -0.012 0.000 1.086 38 E CA -0.135 56.257 56.400 -0.013 0.000 1.579 38 E CB 0.433 30.128 29.700 -0.009 0.000 1.666 38 E HN 0.370 nan 8.360 nan 0.000 0.655 39 D N -0.545 119.850 120.400 -0.009 0.000 2.865 39 D HA 0.153 4.793 4.640 -0.000 0.000 0.347 39 D C -1.034 175.263 176.300 -0.005 0.000 1.498 39 D CA 0.023 54.018 54.000 -0.008 0.000 0.787 39 D CB 0.442 41.237 40.800 -0.008 0.000 1.190 39 D HN 0.154 nan 8.370 nan 0.000 0.445 40 T N 0.728 115.280 114.554 -0.004 0.000 2.889 40 T HA 0.212 4.562 4.350 -0.000 0.000 0.291 40 T C -1.565 173.135 174.700 -0.001 0.000 0.995 40 T CA -1.252 60.847 62.100 -0.002 0.000 1.092 40 T CB 1.975 70.842 68.868 -0.001 0.000 0.954 40 T HN -0.118 nan 8.240 nan 0.000 0.506 41 P HA -0.165 nan 4.420 nan 0.000 0.218 41 P C 1.265 178.568 177.300 0.004 0.000 1.146 41 P CA 0.921 64.023 63.100 0.002 0.000 0.820 41 P CB 0.075 31.777 31.700 0.003 0.000 0.778 42 A N -0.207 122.615 122.820 0.004 0.000 1.841 42 A HA -0.179 4.141 4.320 -0.000 0.000 0.214 42 A C 2.126 179.712 177.584 0.005 0.000 1.195 42 A CA 1.754 53.795 52.037 0.006 0.000 0.611 42 A CB -1.635 17.368 19.000 0.006 0.000 0.835 42 A HN 0.258 nan 8.150 nan 0.000 0.443 43 I N -1.045 119.526 120.570 0.001 0.000 2.361 43 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 43 I C 2.020 178.134 176.117 -0.004 0.000 1.133 43 I CA 2.112 63.410 61.300 -0.002 0.000 1.413 43 I CB -0.192 37.804 38.000 -0.006 0.000 1.073 43 I HN 0.190 nan 8.210 nan 0.000 0.424 44 R N 1.003 121.502 120.500 -0.002 0.000 2.276 44 R HA 0.178 4.518 4.340 -0.000 0.000 0.203 44 R C 2.045 178.346 176.300 0.002 0.000 1.017 44 R CA 1.141 57.239 56.100 -0.002 0.000 1.010 44 R CB -0.968 29.331 30.300 -0.002 0.000 0.900 44 R HN 0.486 nan 8.270 nan 0.000 0.469 45 G N -0.382 108.422 108.800 0.006 0.000 2.492 45 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.214 45 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.214 45 G C 1.271 176.180 174.900 0.016 0.000 1.147 45 G CA 0.270 45.377 45.100 0.012 0.000 0.809 45 G HN 0.281 nan 8.290 nan 0.000 0.533 46 M N 0.673 120.280 119.600 0.011 0.000 2.296 46 M HA 0.044 4.524 4.480 -0.000 0.000 0.265 46 M C 2.246 178.545 176.300 -0.001 0.000 1.064 46 M CA 0.771 56.078 55.300 0.012 0.000 1.109 46 M CB -0.251 32.353 32.600 0.007 0.000 1.396 46 M HN 0.114 nan 8.290 nan 0.000 0.430 47 I N 0.341 120.907 120.570 -0.007 0.000 2.142 47 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 47 I C 2.088 178.202 176.117 -0.005 0.000 1.078 47 I CA 1.604 62.893 61.300 -0.018 0.000 1.343 47 I CB -1.916 36.075 38.000 -0.016 0.000 1.046 47 I HN 0.512 nan 8.210 nan 0.000 0.405 48 N N 0.919 119.626 118.700 0.012 0.000 2.049 48 N HA -0.258 4.482 4.740 -0.000 0.000 0.198 48 N C 1.881 177.421 175.510 0.050 0.000 1.030 48 N CA 1.872 54.939 53.050 0.029 0.000 0.870 48 N CB 0.137 38.641 38.487 0.028 0.000 1.045 48 N HN 0.385 nan 8.380 nan 0.000 0.434 49 A N 0.941 123.789 122.820 0.047 0.000 1.836 49 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 49 A C 1.849 179.471 177.584 0.062 0.000 1.214 49 A CA 2.232 54.310 52.037 0.068 0.000 0.636 49 A CB -1.282 17.765 19.000 0.078 0.000 0.847 49 A HN 0.339 nan 8.150 nan 0.000 0.451 50 V N -0.336 119.537 119.914 -0.067 0.000 3.387 50 V HA 0.124 4.244 4.120 -0.000 0.000 0.353 50 V C 1.517 177.446 176.094 -0.274 0.000 1.193 50 V CA 0.897 63.016 62.300 -0.302 0.000 1.379 50 V CB -1.600 30.010 31.823 -0.355 0.000 1.157 50 V HN 0.684 nan 8.190 nan 0.000 0.431 51 S N 1.637 117.339 115.700 0.004 0.000 2.382 51 S HA -0.226 4.244 4.470 -0.000 0.000 0.228 51 S C 1.562 176.174 174.600 0.019 0.000 1.027 51 S CA 1.491 59.702 58.200 0.018 0.000 0.991 51 S CB -0.992 62.255 63.200 0.079 0.000 0.823 51 S HN 0.925 nan 8.310 nan 0.000 0.469 52 F N 0.569 120.478 119.950 -0.069 0.000 2.641 52 F HA 0.443 4.970 4.527 -0.000 0.000 0.298 52 F C 1.433 177.206 175.800 -0.045 0.000 1.146 52 F CA -0.261 57.710 58.000 -0.049 0.000 1.464 52 F CB -0.849 38.122 39.000 -0.048 0.000 1.101 52 F HN 0.137 nan 8.300 nan 0.000 0.585 53 M N 1.380 120.580 119.600 -0.667 0.000 2.705 53 M HA 0.356 4.836 4.480 -0.000 0.000 0.387 53 M C -0.853 175.279 176.300 -0.281 0.000 1.204 53 M CA -0.286 54.695 55.300 -0.532 0.000 0.905 53 M CB 1.152 33.285 32.600 -0.779 0.000 1.394 53 M HN 0.034 nan 8.290 nan 0.000 0.515 54 V N -3.444 116.359 119.914 -0.184 0.000 3.226 54 V HA 0.703 4.823 4.120 -0.000 0.000 0.304 54 V C -1.413 174.642 176.094 -0.065 0.000 1.336 54 V CA -1.044 61.189 62.300 -0.111 0.000 1.066 54 V CB 2.568 34.327 31.823 -0.106 0.000 1.087 54 V HN 0.187 nan 8.190 nan 0.000 0.451 55 K N 0.491 120.862 120.400 -0.050 0.000 2.501 55 K HA 0.783 5.103 4.320 -0.000 0.000 0.252 55 K C -1.546 175.035 176.600 -0.031 0.000 0.934 55 K CA -0.613 55.654 56.287 -0.033 0.000 0.797 55 K CB 2.636 35.120 32.500 -0.028 0.000 1.270 55 K HN 0.680 nan 8.250 nan 0.000 0.431 56 V N 1.945 121.845 119.914 -0.024 0.000 2.612 56 V HA 0.420 4.540 4.120 -0.000 0.000 0.301 56 V C -0.349 175.733 176.094 -0.020 0.000 1.046 56 V CA -0.706 61.581 62.300 -0.022 0.000 0.946 56 V CB 1.647 33.460 31.823 -0.017 0.000 1.003 56 V HN 0.665 nan 8.190 nan 0.000 0.459 57 E N 2.438 122.626 120.200 -0.021 0.000 2.283 57 E HA 0.487 4.837 4.350 -0.000 0.000 0.258 57 E C -0.858 175.731 176.600 -0.017 0.000 0.893 57 E CA -0.453 55.935 56.400 -0.019 0.000 0.798 57 E CB 2.480 32.167 29.700 -0.022 0.000 1.242 57 E HN 0.728 nan 8.360 nan 0.000 0.414 58 E N 0.000 120.192 120.200 -0.013 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 58 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440