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 2qbe_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 52.034 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 1.056 121.451 120.400 -0.008 0.000 1.993 2 K HA -0.009 4.311 4.320 -0.000 0.000 0.222 2 K C 1.294 177.887 176.600 -0.011 0.000 1.021 2 K CA 2.433 58.714 56.287 -0.009 0.000 1.023 2 K CB -1.115 31.378 32.500 -0.010 0.000 0.799 2 K HN 0.741 nan 8.250 nan 0.000 0.444 3 T N -2.881 111.665 114.554 -0.014 0.000 3.123 3 T HA 0.268 4.618 4.350 -0.000 0.000 0.259 3 T C 0.132 174.820 174.700 -0.021 0.000 0.871 3 T CA -0.302 61.788 62.100 -0.017 0.000 0.857 3 T CB 0.282 69.138 68.868 -0.019 0.000 1.267 3 T HN 0.285 nan 8.240 nan 0.000 0.556 4 I N 1.659 122.217 120.570 -0.021 0.000 8.975 4 I HA -0.154 4.016 4.170 -0.000 0.000 0.126 4 I C -0.609 175.489 176.117 -0.032 0.000 1.857 4 I CA 0.625 61.911 61.300 -0.024 0.000 2.051 4 I CB -0.490 37.497 38.000 -0.021 0.000 3.917 4 I HN 0.488 nan 8.210 nan 0.000 0.173 5 K N 6.270 126.649 120.400 -0.035 0.000 2.394 5 K HA 0.651 4.971 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 -0.917 55.342 56.287 -0.047 0.000 0.855 5 K CB 2.174 34.648 32.500 -0.043 0.000 1.101 5 K HN 0.294 nan 8.250 nan 0.000 0.433 6 I N 0.947 121.479 120.570 -0.063 0.000 3.244 6 I HA 0.432 4.602 4.170 -0.000 0.000 0.314 6 I C 0.476 176.553 176.117 -0.065 0.000 1.043 6 I CA -0.487 60.776 61.300 -0.061 0.000 1.099 6 I CB 0.997 38.959 38.000 -0.064 0.000 1.449 6 I HN 0.514 nan 8.210 nan 0.000 0.625 7 T N 0.725 115.245 114.554 -0.057 0.000 3.012 7 T HA 0.131 4.481 4.350 -0.000 0.000 0.330 7 T C 0.328 175.000 174.700 -0.047 0.000 1.321 7 T CA -0.368 61.706 62.100 -0.044 0.000 1.067 7 T CB 2.308 71.154 68.868 -0.036 0.000 1.235 7 T HN 0.518 nan 8.240 nan 0.000 0.479 8 Q N 1.288 121.074 119.800 -0.024 0.000 2.119 8 Q HA -0.041 4.299 4.340 -0.000 0.000 0.201 8 Q C 1.412 177.368 176.000 -0.074 0.000 0.972 8 Q CA 2.646 58.424 55.803 -0.042 0.000 0.847 8 Q CB -0.549 28.185 28.738 -0.006 0.000 0.903 8 Q HN 1.013 nan 8.270 nan 0.000 0.433 9 T N -1.372 113.152 114.554 -0.050 0.000 13.322 9 T HA -0.337 4.013 4.350 -0.000 0.000 0.419 9 T C 0.282 174.955 174.700 -0.046 0.000 1.441 9 T CA 2.079 64.150 62.100 -0.050 0.000 2.359 9 T CB -0.848 67.977 68.868 -0.071 0.000 2.804 9 T HN 0.412 nan 8.240 nan 0.000 0.600 10 R N 0.941 121.397 120.500 -0.074 0.000 2.856 10 R HA 0.693 5.033 4.340 -0.000 0.000 0.258 10 R C 0.033 176.300 176.300 -0.055 0.000 1.066 10 R CA -0.350 55.720 56.100 -0.050 0.000 1.045 10 R CB 1.688 31.965 30.300 -0.038 0.000 1.178 10 R HN 0.434 nan 8.270 nan 0.000 0.499 11 S N -0.137 115.550 115.700 -0.021 0.000 2.585 11 S HA 0.316 4.786 4.470 -0.000 0.000 0.273 11 S C 0.075 174.671 174.600 -0.007 0.000 1.339 11 S CA -0.317 57.875 58.200 -0.012 0.000 1.028 11 S CB 0.961 64.164 63.200 0.005 0.000 0.906 11 S HN 0.671 nan 8.310 nan 0.000 0.528 12 A N 4.894 127.713 122.820 -0.001 0.000 3.041 12 A HA 0.438 4.758 4.320 -0.000 0.000 0.307 12 A C 0.933 178.541 177.584 0.040 0.000 1.116 12 A CA -0.509 51.542 52.037 0.023 0.000 1.001 12 A CB -0.472 18.531 19.000 0.005 0.000 1.112 12 A HN 0.852 nan 8.150 nan 0.000 0.556 13 I N -0.652 119.942 120.570 0.039 0.000 2.277 13 I HA -0.052 4.118 4.170 -0.000 0.000 0.243 13 I C 2.171 178.315 176.117 0.044 0.000 1.094 13 I CA 1.634 62.954 61.300 0.034 0.000 1.393 13 I CB 0.083 38.099 38.000 0.026 0.000 1.078 13 I HN 0.508 nan 8.210 nan 0.000 0.417 14 G N 0.449 109.285 108.800 0.060 0.000 3.502 14 G HA2 0.190 4.150 3.960 -0.000 0.000 0.267 14 G HA3 0.190 4.150 3.960 -0.000 0.000 0.267 14 G C 0.348 175.301 174.900 0.088 0.000 1.090 14 G CA -0.338 44.798 45.100 0.060 0.000 0.795 14 G HN 0.022 nan 8.290 nan 0.000 0.535 15 R N -0.071 120.506 120.500 0.128 0.000 2.726 15 R HA 0.378 4.718 4.340 -0.000 0.000 0.272 15 R C 0.657 177.020 176.300 0.104 0.000 1.097 15 R CA -0.603 55.625 56.100 0.213 0.000 1.198 15 R CB 0.272 30.767 30.300 0.325 0.000 1.114 15 R HN -0.029 nan 8.270 nan 0.000 0.550 16 L N 2.949 124.172 121.223 -0.001 0.000 2.483 16 L HA 0.073 4.413 4.340 -0.000 0.000 0.275 16 L C -1.278 175.533 176.870 -0.099 0.000 1.220 16 L CA -1.186 53.533 54.840 -0.202 0.000 0.833 16 L CB 0.132 41.827 42.059 -0.608 0.000 1.102 16 L HN 0.481 nan 8.230 nan 0.000 0.490 17 P HA -0.125 nan 4.420 nan 0.000 0.218 17 P C 1.211 178.508 177.300 -0.005 0.000 1.148 17 P CA 1.336 64.423 63.100 -0.021 0.000 0.822 17 P CB 0.275 31.960 31.700 -0.024 0.000 0.784 18 K N -1.862 118.514 120.400 -0.041 0.000 2.296 18 K HA -0.088 4.232 4.320 -0.000 0.000 0.200 18 K C 1.834 178.520 176.600 0.143 0.000 1.048 18 K CA 0.884 57.184 56.287 0.022 0.000 0.966 18 K CB -0.326 32.175 32.500 0.001 0.000 0.754 18 K HN 0.308 nan 8.250 nan 0.000 0.466 19 H N 1.353 120.463 119.070 0.066 0.000 2.284 19 H HA 0.005 4.561 4.556 -0.000 0.000 0.304 19 H C 1.774 177.127 175.328 0.041 0.000 1.069 19 H CA 1.144 57.241 56.048 0.082 0.000 1.327 19 H CB -0.095 29.753 29.762 0.144 0.000 1.387 19 H HN 0.060 nan 8.280 nan 0.000 0.498 20 K N 0.534 121.040 120.400 0.176 0.000 2.218 20 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 20 K C 2.239 178.879 176.600 0.066 0.000 1.046 20 K CA 0.915 57.255 56.287 0.089 0.000 0.933 20 K CB -0.017 32.522 32.500 0.064 0.000 0.728 20 K HN 0.188 nan 8.250 nan 0.000 0.454 21 A N 1.648 124.513 122.820 0.074 0.000 1.841 21 A HA -0.181 4.139 4.320 -0.000 0.000 0.214 21 A C 2.465 180.081 177.584 0.053 0.000 1.195 21 A CA 2.233 54.303 52.037 0.054 0.000 0.611 21 A CB -1.248 17.783 19.000 0.051 0.000 0.835 21 A HN 0.473 nan 8.150 nan 0.000 0.443 22 T N -1.779 112.817 114.554 0.071 0.000 2.720 22 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 22 T C 1.828 176.546 174.700 0.030 0.000 1.037 22 T CA 1.413 63.544 62.100 0.052 0.000 1.144 22 T CB -0.580 68.326 68.868 0.063 0.000 0.864 22 T HN 0.133 nan 8.240 nan 0.000 0.444 23 L N 0.407 121.648 121.223 0.030 0.000 2.137 23 L HA -0.066 4.274 4.340 -0.000 0.000 0.213 23 L C 2.556 179.439 176.870 0.021 0.000 1.085 23 L CA 1.766 56.612 54.840 0.010 0.000 0.760 23 L CB -1.114 40.952 42.059 0.012 0.000 0.893 23 L HN 0.412 nan 8.230 nan 0.000 0.434 24 L N -0.137 121.102 121.223 0.027 0.000 2.005 24 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 24 L C 2.444 179.329 176.870 0.025 0.000 1.072 24 L CA 2.070 56.926 54.840 0.026 0.000 0.744 24 L CB -1.032 41.041 42.059 0.024 0.000 0.895 24 L HN 0.183 nan 8.230 nan 0.000 0.433 25 G N -0.155 108.658 108.800 0.022 0.000 2.469 25 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 25 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 25 G C 1.575 176.483 174.900 0.013 0.000 1.150 25 G CA 1.194 46.304 45.100 0.017 0.000 0.763 25 G HN 0.430 nan 8.290 nan 0.000 0.561 26 L N 0.460 121.689 121.223 0.010 0.000 2.551 26 L HA 0.143 4.483 4.340 -0.000 0.000 0.228 26 L C 2.371 179.248 176.870 0.013 0.000 1.153 26 L CA 0.531 55.372 54.840 0.000 0.000 0.851 26 L CB -0.221 41.831 42.059 -0.011 0.000 0.959 26 L HN 0.445 nan 8.230 nan 0.000 0.451 27 G N 0.337 109.160 108.800 0.038 0.000 2.189 27 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.267 27 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.267 27 G C 0.422 175.427 174.900 0.176 0.000 0.975 27 G CA -0.015 45.133 45.100 0.079 0.000 0.644 27 G HN 0.265 nan 8.290 nan 0.000 0.537 28 L N 0.087 121.397 121.223 0.144 0.000 2.601 28 L HA 0.171 4.511 4.340 -0.000 0.000 0.277 28 L C 1.863 178.828 176.870 0.158 0.000 1.219 28 L CA 0.390 55.368 54.840 0.231 0.000 0.915 28 L CB 0.348 42.452 42.059 0.076 0.000 1.160 28 L HN 0.297 nan 8.230 nan 0.000 0.494 29 R N 2.560 123.109 120.500 0.081 0.000 2.055 29 R HA 0.246 4.586 4.340 -0.000 0.000 0.190 29 R C 0.588 176.816 176.300 -0.118 0.000 1.443 29 R CA -0.434 55.578 56.100 -0.146 0.000 1.188 29 R CB 0.195 30.264 30.300 -0.385 0.000 1.068 29 R HN 0.530 nan 8.270 nan 0.000 0.475 30 R N 1.193 121.591 120.500 -0.171 0.000 2.652 30 R HA 0.159 4.499 4.340 -0.000 0.000 0.272 30 R C 1.458 177.750 176.300 -0.013 0.000 1.162 30 R CA -0.041 56.013 56.100 -0.077 0.000 1.199 30 R CB 0.149 30.403 30.300 -0.078 0.000 1.166 30 R HN 0.321 nan 8.270 nan 0.000 0.597 31 I N -2.478 118.085 120.570 -0.011 0.000 3.686 31 I HA 0.283 4.453 4.170 -0.000 0.000 0.308 31 I C 0.556 176.677 176.117 0.007 0.000 1.254 31 I CA 0.575 61.871 61.300 -0.005 0.000 1.175 31 I CB 0.166 38.160 38.000 -0.010 0.000 1.009 31 I HN 0.662 nan 8.210 nan 0.000 0.459 32 G N -0.729 108.090 108.800 0.030 0.000 4.541 32 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.246 32 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.246 32 G C 0.667 175.620 174.900 0.088 0.000 1.034 32 G CA -0.171 44.952 45.100 0.038 0.000 0.818 32 G HN 0.313 nan 8.290 nan 0.000 0.359 33 H N 2.113 121.168 119.070 -0.024 0.000 2.261 33 H HA -0.111 4.445 4.556 -0.000 0.000 0.290 33 H C 1.053 176.368 175.328 -0.021 0.000 1.081 33 H CA 2.440 58.475 56.048 -0.021 0.000 1.196 33 H CB -0.481 29.267 29.762 -0.023 0.000 1.350 33 H HN 0.221 nan 8.280 nan 0.000 0.498 34 T N -0.676 113.853 114.554 -0.042 0.000 1.309 34 T HA -0.104 4.246 4.350 -0.000 0.000 0.685 34 T C -0.409 174.132 174.700 -0.264 0.000 0.967 34 T CA 0.569 62.596 62.100 -0.122 0.000 3.630 34 T CB -1.366 67.468 68.868 -0.057 0.000 2.070 34 T HN 0.426 nan 8.240 nan 0.000 0.393 35 V N 2.526 122.275 119.914 -0.275 0.000 3.113 35 V HA 0.790 4.910 4.120 -0.000 0.000 0.316 35 V C -0.204 175.804 176.094 -0.143 0.000 1.125 35 V CA -0.815 61.320 62.300 -0.275 0.000 1.026 35 V CB 2.176 33.794 31.823 -0.343 0.000 1.080 35 V HN 0.819 nan 8.190 nan 0.000 0.444 36 E N 3.073 123.207 120.200 -0.110 0.000 2.151 36 E HA 0.571 4.921 4.350 -0.000 0.000 0.275 36 E C -0.546 176.021 176.600 -0.055 0.000 0.936 36 E CA -0.534 55.825 56.400 -0.068 0.000 0.777 36 E CB 1.608 31.276 29.700 -0.053 0.000 1.108 36 E HN 0.625 nan 8.360 nan 0.000 0.401 37 R N 2.364 122.838 120.500 -0.043 0.000 3.378 37 R HA 0.373 4.713 4.340 -0.000 0.000 0.224 37 R C -0.426 175.861 176.300 -0.023 0.000 1.689 37 R CA -0.291 55.790 56.100 -0.031 0.000 0.985 37 R CB 0.439 30.721 30.300 -0.030 0.000 1.957 37 R HN 0.472 nan 8.270 nan 0.000 0.541 38 E N -0.469 119.721 120.200 -0.017 0.000 3.751 38 E HA 0.267 4.617 4.350 -0.000 0.000 0.281 38 E C -0.644 175.949 176.600 -0.012 0.000 1.086 38 E CA -0.162 56.230 56.400 -0.013 0.000 1.579 38 E CB 0.451 30.146 29.700 -0.009 0.000 1.666 38 E HN 0.367 nan 8.360 nan 0.000 0.655 39 D N -0.503 119.892 120.400 -0.009 0.000 2.865 39 D HA 0.157 4.797 4.640 -0.000 0.000 0.347 39 D C -1.023 175.274 176.300 -0.005 0.000 1.498 39 D CA 0.022 54.018 54.000 -0.008 0.000 0.787 39 D CB 0.459 41.255 40.800 -0.008 0.000 1.190 39 D HN 0.154 nan 8.370 nan 0.000 0.445 40 T N 0.722 115.273 114.554 -0.004 0.000 2.889 40 T HA 0.211 4.561 4.350 -0.000 0.000 0.291 40 T C -1.559 173.140 174.700 -0.001 0.000 0.995 40 T CA -1.264 60.834 62.100 -0.002 0.000 1.092 40 T CB 1.995 70.863 68.868 -0.001 0.000 0.954 40 T HN -0.116 nan 8.240 nan 0.000 0.506 41 P HA -0.167 nan 4.420 nan 0.000 0.218 41 P C 1.277 178.579 177.300 0.004 0.000 1.146 41 P CA 0.934 64.036 63.100 0.002 0.000 0.820 41 P CB 0.076 31.778 31.700 0.003 0.000 0.778 42 A N -0.217 122.605 122.820 0.004 0.000 1.841 42 A HA -0.183 4.137 4.320 -0.000 0.000 0.214 42 A C 2.129 179.716 177.584 0.005 0.000 1.195 42 A CA 1.782 53.823 52.037 0.006 0.000 0.611 42 A CB -1.641 17.362 19.000 0.006 0.000 0.835 42 A HN 0.260 nan 8.150 nan 0.000 0.443 43 I N -1.064 119.506 120.570 0.001 0.000 2.361 43 I HA -0.133 4.037 4.170 -0.000 0.000 0.251 43 I C 2.016 178.131 176.117 -0.003 0.000 1.133 43 I CA 2.094 63.393 61.300 -0.002 0.000 1.413 43 I CB -0.195 37.801 38.000 -0.006 0.000 1.073 43 I HN 0.187 nan 8.210 nan 0.000 0.424 44 R N 0.998 121.497 120.500 -0.002 0.000 2.276 44 R HA 0.179 4.519 4.340 -0.000 0.000 0.203 44 R C 2.042 178.343 176.300 0.003 0.000 1.017 44 R CA 1.130 57.229 56.100 -0.002 0.000 1.010 44 R CB -0.969 29.330 30.300 -0.001 0.000 0.900 44 R HN 0.487 nan 8.270 nan 0.000 0.469 45 G N -0.369 108.435 108.800 0.006 0.000 2.492 45 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.214 45 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.214 45 G C 1.278 176.188 174.900 0.016 0.000 1.147 45 G CA 0.283 45.391 45.100 0.012 0.000 0.809 45 G HN 0.279 nan 8.290 nan 0.000 0.533 46 M N 0.671 120.278 119.600 0.012 0.000 2.229 46 M HA 0.031 4.511 4.480 -0.000 0.000 0.264 46 M C 2.283 178.584 176.300 0.001 0.000 1.063 46 M CA 0.813 56.120 55.300 0.013 0.000 1.114 46 M CB -0.279 32.326 32.600 0.007 0.000 1.387 46 M HN 0.113 nan 8.290 nan 0.000 0.420 47 I N 0.396 120.963 120.570 -0.006 0.000 2.142 47 I HA -0.311 3.859 4.170 -0.000 0.000 0.240 47 I C 2.092 178.207 176.117 -0.002 0.000 1.078 47 I CA 1.659 62.950 61.300 -0.016 0.000 1.343 47 I CB -1.931 36.060 38.000 -0.014 0.000 1.046 47 I HN 0.516 nan 8.210 nan 0.000 0.405 48 N N 0.859 119.566 118.700 0.013 0.000 2.049 48 N HA -0.261 4.479 4.740 -0.000 0.000 0.198 48 N C 1.864 177.404 175.510 0.049 0.000 1.030 48 N CA 1.862 54.929 53.050 0.029 0.000 0.870 48 N CB 0.130 38.633 38.487 0.027 0.000 1.045 48 N HN 0.395 nan 8.380 nan 0.000 0.434 49 A N 0.931 123.779 122.820 0.046 0.000 1.844 49 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 49 A C 1.861 179.483 177.584 0.064 0.000 1.217 49 A CA 2.239 54.314 52.037 0.063 0.000 0.644 49 A CB -1.299 17.744 19.000 0.072 0.000 0.850 49 A HN 0.339 nan 8.150 nan 0.000 0.456 50 V N -0.283 119.598 119.914 -0.056 0.000 3.387 50 V HA 0.105 4.225 4.120 -0.000 0.000 0.353 50 V C 1.553 177.499 176.094 -0.247 0.000 1.193 50 V CA 0.940 63.077 62.300 -0.272 0.000 1.379 50 V CB -1.671 29.947 31.823 -0.341 0.000 1.157 50 V HN 0.692 nan 8.190 nan 0.000 0.431 51 S N 1.687 117.402 115.700 0.026 0.000 2.383 51 S HA -0.239 4.231 4.470 -0.000 0.000 0.229 51 S C 1.561 176.182 174.600 0.034 0.000 1.030 51 S CA 1.545 59.764 58.200 0.031 0.000 1.002 51 S CB -1.015 62.236 63.200 0.084 0.000 0.829 51 S HN 0.931 nan 8.310 nan 0.000 0.467 52 F N 0.492 120.400 119.950 -0.069 0.000 2.641 52 F HA 0.449 4.976 4.527 -0.000 0.000 0.298 52 F C 1.421 177.195 175.800 -0.044 0.000 1.146 52 F CA -0.304 57.667 58.000 -0.049 0.000 1.464 52 F CB -0.845 38.126 39.000 -0.048 0.000 1.101 52 F HN 0.139 nan 8.300 nan 0.000 0.585 53 M N 1.411 120.615 119.600 -0.659 0.000 2.705 53 M HA 0.358 4.838 4.480 -0.000 0.000 0.387 53 M C -0.874 175.259 176.300 -0.278 0.000 1.204 53 M CA -0.288 54.693 55.300 -0.532 0.000 0.905 53 M CB 1.147 33.279 32.600 -0.780 0.000 1.394 53 M HN 0.037 nan 8.290 nan 0.000 0.515 54 V N -3.518 116.289 119.914 -0.179 0.000 3.226 54 V HA 0.701 4.821 4.120 -0.000 0.000 0.304 54 V C -1.434 174.622 176.094 -0.063 0.000 1.336 54 V CA -1.050 61.185 62.300 -0.108 0.000 1.066 54 V CB 2.575 34.337 31.823 -0.102 0.000 1.087 54 V HN 0.189 nan 8.190 nan 0.000 0.451 55 K N 0.427 120.798 120.400 -0.048 0.000 2.525 55 K HA 0.779 5.099 4.320 -0.000 0.000 0.254 55 K C -1.554 175.028 176.600 -0.031 0.000 0.934 55 K CA -0.599 55.669 56.287 -0.032 0.000 0.802 55 K CB 2.632 35.116 32.500 -0.027 0.000 1.295 55 K HN 0.685 nan 8.250 nan 0.000 0.433 56 V N 1.927 121.827 119.914 -0.023 0.000 2.713 56 V HA 0.427 4.547 4.120 -0.000 0.000 0.307 56 V C -0.350 175.732 176.094 -0.019 0.000 1.052 56 V CA -0.706 61.581 62.300 -0.022 0.000 0.967 56 V CB 1.650 33.463 31.823 -0.017 0.000 1.019 56 V HN 0.664 nan 8.190 nan 0.000 0.459 57 E N 2.397 122.584 120.200 -0.021 0.000 2.283 57 E HA 0.486 4.836 4.350 -0.000 0.000 0.258 57 E C -0.862 175.728 176.600 -0.017 0.000 0.893 57 E CA -0.455 55.934 56.400 -0.018 0.000 0.798 57 E CB 2.479 32.166 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 -0.011 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