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 2i2t_1_Z 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 0.000 177.578 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 K N 0.108 120.502 120.400 -0.010 0.000 2.561 2 K HA 0.138 4.458 4.320 -0.000 0.000 0.280 2 K C 0.992 177.583 176.600 -0.015 0.000 0.975 2 K CA 0.937 57.217 56.287 -0.012 0.000 1.024 2 K CB -0.025 32.467 32.500 -0.012 0.000 0.883 2 K HN 0.909 nan 8.250 nan 0.000 0.496 3 T N 0.107 114.651 114.554 -0.017 0.000 2.857 3 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 3 T C 0.754 175.438 174.700 -0.026 0.000 1.048 3 T CA 0.125 62.213 62.100 -0.021 0.000 1.139 3 T CB -0.449 68.406 68.868 -0.022 0.000 0.874 3 T HN 0.634 nan 8.240 nan 0.000 0.455 4 I N 1.109 121.663 120.570 -0.026 0.000 8.587 4 I HA -0.148 4.022 4.170 -0.000 0.000 0.126 4 I C -0.458 175.635 176.117 -0.039 0.000 1.857 4 I CA 0.306 61.588 61.300 -0.030 0.000 2.041 4 I CB -0.976 37.006 38.000 -0.030 0.000 3.855 4 I HN 0.492 nan 8.210 nan 0.000 0.170 5 K N 6.497 126.872 120.400 -0.041 0.000 2.265 5 K HA 0.716 5.036 4.320 -0.000 0.000 0.267 5 K C -0.234 176.332 176.600 -0.058 0.000 0.994 5 K CA -0.874 55.382 56.287 -0.052 0.000 0.860 5 K CB 2.183 34.657 32.500 -0.044 0.000 1.099 5 K HN 0.304 nan 8.250 nan 0.000 0.448 6 I N 1.612 122.136 120.570 -0.077 0.000 2.648 6 I HA 0.429 4.599 4.170 -0.000 0.000 0.304 6 I C 0.296 176.360 176.117 -0.088 0.000 1.009 6 I CA -0.637 60.615 61.300 -0.079 0.000 1.114 6 I CB 1.756 39.704 38.000 -0.086 0.000 1.293 6 I HN 0.522 nan 8.210 nan 0.000 0.449 7 T N 2.456 116.966 114.554 -0.073 0.000 2.896 7 T HA 0.256 4.606 4.350 -0.000 0.000 0.297 7 T C 0.601 175.265 174.700 -0.059 0.000 1.108 7 T CA -0.392 61.674 62.100 -0.057 0.000 1.004 7 T CB 2.638 71.484 68.868 -0.037 0.000 1.159 7 T HN 0.589 nan 8.240 nan 0.000 0.499 8 Q N 0.308 120.086 119.800 -0.035 0.000 2.123 8 Q HA -0.053 4.287 4.340 -0.000 0.000 0.199 8 Q C 0.986 176.949 176.000 -0.061 0.000 0.966 8 Q CA 2.054 57.827 55.803 -0.050 0.000 0.845 8 Q CB -0.134 28.597 28.738 -0.012 0.000 0.907 8 Q HN 1.023 nan 8.270 nan 0.000 0.439 9 T N -1.176 113.357 114.554 -0.034 0.000 13.132 9 T HA -0.331 4.019 4.350 -0.000 0.000 0.419 9 T C 0.348 175.040 174.700 -0.012 0.000 1.442 9 T CA 1.932 64.018 62.100 -0.025 0.000 2.366 9 T CB -0.877 67.969 68.868 -0.037 0.000 2.813 9 T HN 0.381 nan 8.240 nan 0.000 0.650 10 R N 0.946 121.433 120.500 -0.021 0.000 2.875 10 R HA 0.719 5.059 4.340 -0.000 0.000 0.251 10 R C 0.192 176.493 176.300 0.002 0.000 1.123 10 R CA -0.250 55.854 56.100 0.006 0.000 1.064 10 R CB 1.449 31.773 30.300 0.041 0.000 1.205 10 R HN 0.400 nan 8.270 nan 0.000 0.503 11 S N -0.342 115.372 115.700 0.024 0.000 2.603 11 S HA 0.398 4.868 4.470 -0.000 0.000 0.268 11 S C -0.215 174.407 174.600 0.036 0.000 1.317 11 S CA -0.383 57.831 58.200 0.024 0.000 1.012 11 S CB 1.037 64.255 63.200 0.030 0.000 0.926 11 S HN 0.645 nan 8.310 nan 0.000 0.539 12 A N 4.363 127.202 122.820 0.032 0.000 3.218 12 A HA 0.500 4.820 4.320 -0.000 0.000 0.321 12 A C 0.580 178.198 177.584 0.057 0.000 1.012 12 A CA -0.564 51.503 52.037 0.049 0.000 0.948 12 A CB -0.462 18.553 19.000 0.025 0.000 1.050 12 A HN 0.821 nan 8.150 nan 0.000 0.492 13 I N -0.565 120.042 120.570 0.061 0.000 2.726 13 I HA 0.069 4.239 4.170 -0.000 0.000 0.243 13 I C 2.344 178.496 176.117 0.058 0.000 1.082 13 I CA 1.199 62.529 61.300 0.050 0.000 1.447 13 I CB -0.054 37.970 38.000 0.039 0.000 1.250 13 I HN 0.498 nan 8.210 nan 0.000 0.453 14 G N 0.746 109.587 108.800 0.068 0.000 2.985 14 G HA2 0.034 3.994 3.960 -0.000 0.000 0.209 14 G HA3 0.034 3.994 3.960 -0.000 0.000 0.209 14 G C 0.584 175.538 174.900 0.090 0.000 1.165 14 G CA -0.255 44.883 45.100 0.064 0.000 0.776 14 G HN 0.063 nan 8.290 nan 0.000 0.541 15 R N 0.328 120.916 120.500 0.147 0.000 2.756 15 R HA 0.190 4.530 4.340 -0.000 0.000 0.264 15 R C 0.741 177.117 176.300 0.127 0.000 1.026 15 R CA -0.368 55.880 56.100 0.247 0.000 1.121 15 R CB 0.208 30.736 30.300 0.379 0.000 0.999 15 R HN -0.022 nan 8.270 nan 0.000 0.449 16 L N 4.311 125.522 121.223 -0.019 0.000 2.503 16 L HA -0.010 4.330 4.340 -0.000 0.000 0.287 16 L C -1.151 175.680 176.870 -0.065 0.000 1.252 16 L CA -0.932 53.805 54.840 -0.171 0.000 0.835 16 L CB -0.244 41.538 42.059 -0.462 0.000 1.099 16 L HN 0.510 nan 8.230 nan 0.000 0.516 17 P HA -0.134 nan 4.420 nan 0.000 0.215 17 P C 0.847 178.160 177.300 0.022 0.000 1.153 17 P CA 1.213 64.314 63.100 0.001 0.000 0.853 17 P CB 0.171 31.866 31.700 -0.009 0.000 0.788 18 K N -1.399 118.994 120.400 -0.012 0.000 2.968 18 K HA -0.037 4.283 4.320 -0.000 0.000 0.249 18 K C 0.338 177.053 176.600 0.192 0.000 1.062 18 K CA 0.265 56.579 56.287 0.046 0.000 1.215 18 K CB -0.300 32.210 32.500 0.016 0.000 1.097 18 K HN 0.156 nan 8.250 nan 0.000 0.462 19 H N -0.594 118.504 119.070 0.046 0.000 1.920 19 H HA 0.141 4.697 4.556 -0.000 0.000 0.186 19 H C 0.760 176.101 175.328 0.021 0.000 0.924 19 H CA 0.522 56.600 56.048 0.051 0.000 1.039 19 H CB 0.321 30.141 29.762 0.096 0.000 1.126 19 H HN 0.063 nan 8.280 nan 0.000 0.379 20 K N 0.958 121.459 120.400 0.169 0.000 2.519 20 K HA 0.050 4.370 4.320 -0.000 0.000 0.196 20 K C 1.697 178.332 176.600 0.059 0.000 1.041 20 K CA 0.841 57.178 56.287 0.083 0.000 0.954 20 K CB 0.323 32.864 32.500 0.069 0.000 0.774 20 K HN 0.166 nan 8.250 nan 0.000 0.480 21 A N 1.374 124.238 122.820 0.074 0.000 1.871 21 A HA -0.103 4.217 4.320 -0.000 0.000 0.211 21 A C 2.395 180.005 177.584 0.043 0.000 1.207 21 A CA 1.497 53.566 52.037 0.052 0.000 0.620 21 A CB -0.909 18.123 19.000 0.055 0.000 0.860 21 A HN 0.382 nan 8.150 nan 0.000 0.450 22 T N -1.432 113.156 114.554 0.056 0.000 2.708 22 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 22 T C 1.789 176.485 174.700 -0.006 0.000 1.037 22 T CA 1.450 63.565 62.100 0.025 0.000 1.146 22 T CB -0.518 68.365 68.868 0.025 0.000 0.865 22 T HN 0.060 nan 8.240 nan 0.000 0.435 23 L N 0.848 122.063 121.223 -0.015 0.000 2.013 23 L HA -0.022 4.318 4.340 -0.000 0.000 0.212 23 L C 2.666 179.534 176.870 -0.004 0.000 1.073 23 L CA 1.645 56.468 54.840 -0.029 0.000 0.753 23 L CB -1.711 40.334 42.059 -0.024 0.000 0.890 23 L HN 0.370 nan 8.230 nan 0.000 0.432 24 L N 0.508 121.738 121.223 0.011 0.000 2.013 24 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 24 L C 2.400 179.277 176.870 0.011 0.000 1.073 24 L CA 2.308 57.158 54.840 0.017 0.000 0.753 24 L CB -1.391 40.680 42.059 0.020 0.000 0.890 24 L HN 0.257 nan 8.230 nan 0.000 0.432 25 G N -0.504 108.300 108.800 0.007 0.000 2.485 25 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.221 25 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.221 25 G C 1.507 176.403 174.900 -0.006 0.000 1.115 25 G CA 1.300 46.401 45.100 0.002 0.000 0.751 25 G HN 0.495 nan 8.290 nan 0.000 0.567 26 L N -0.130 121.085 121.223 -0.013 0.000 2.554 26 L HA 0.293 4.633 4.340 -0.000 0.000 0.225 26 L C 1.650 178.510 176.870 -0.017 0.000 1.104 26 L CA 0.259 55.083 54.840 -0.027 0.000 0.866 26 L CB -0.197 41.834 42.059 -0.046 0.000 1.047 26 L HN 0.297 nan 8.230 nan 0.000 0.468 27 G N 2.012 110.820 108.800 0.013 0.000 2.392 27 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.290 27 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.290 27 G C -0.400 174.580 174.900 0.133 0.000 1.032 27 G CA -0.193 44.941 45.100 0.057 0.000 1.269 27 G HN 0.208 nan 8.290 nan 0.000 0.511 28 L N 0.382 121.685 121.223 0.133 0.000 2.316 28 L HA 0.549 4.889 4.340 -0.000 0.000 0.280 28 L C 1.337 178.308 176.870 0.167 0.000 1.006 28 L CA -1.150 53.835 54.840 0.242 0.000 0.836 28 L CB 1.415 43.517 42.059 0.071 0.000 1.221 28 L HN 0.277 nan 8.230 nan 0.000 0.418 29 R N 1.472 122.047 120.500 0.124 0.000 2.013 29 R HA 0.188 4.528 4.340 -0.000 0.000 0.201 29 R C 0.361 176.636 176.300 -0.041 0.000 1.312 29 R CA 0.287 56.347 56.100 -0.067 0.000 1.076 29 R CB -0.022 30.128 30.300 -0.250 0.000 0.817 29 R HN 0.373 nan 8.270 nan 0.000 0.494 30 R N 1.254 121.701 120.500 -0.087 0.000 2.861 30 R HA 0.012 4.352 4.340 -0.000 0.000 0.268 30 R C 1.173 177.484 176.300 0.019 0.000 1.027 30 R CA 0.420 56.502 56.100 -0.030 0.000 1.163 30 R CB -0.198 30.076 30.300 -0.042 0.000 1.060 30 R HN 0.522 nan 8.270 nan 0.000 0.483 31 I N -1.981 118.595 120.570 0.010 0.000 3.528 31 I HA 0.196 4.366 4.170 -0.000 0.000 0.298 31 I C 0.669 176.797 176.117 0.018 0.000 1.281 31 I CA 0.996 62.303 61.300 0.011 0.000 1.269 31 I CB -0.098 37.905 38.000 0.006 0.000 1.013 31 I HN 0.582 nan 8.210 nan 0.000 0.512 32 G N -0.323 108.500 108.800 0.038 0.000 5.129 32 G HA2 0.007 3.967 3.960 -0.000 0.000 0.253 32 G HA3 0.007 3.967 3.960 -0.000 0.000 0.253 32 G C 0.633 175.587 174.900 0.091 0.000 0.912 32 G CA -0.207 44.918 45.100 0.042 0.000 0.729 32 G HN 0.311 nan 8.290 nan 0.000 0.373 33 H N 2.137 121.194 119.070 -0.022 0.000 2.265 33 H HA -0.081 4.475 4.556 -0.000 0.000 0.293 33 H C 0.971 176.287 175.328 -0.020 0.000 1.089 33 H CA 2.429 58.465 56.048 -0.020 0.000 1.244 33 H CB -0.334 29.415 29.762 -0.023 0.000 1.355 33 H HN 0.277 nan 8.280 nan 0.000 0.485 34 T N -0.702 113.825 114.554 -0.046 0.000 0.600 34 T HA -0.082 4.268 4.350 -0.000 0.000 0.767 34 T C -0.574 173.941 174.700 -0.310 0.000 0.991 34 T CA 0.585 62.606 62.100 -0.132 0.000 4.044 34 T CB -1.425 67.418 68.868 -0.042 0.000 2.284 34 T HN 0.457 nan 8.240 nan 0.000 0.395 35 V N 2.443 122.187 119.914 -0.283 0.000 3.078 35 V HA 0.762 4.882 4.120 -0.000 0.000 0.311 35 V C -0.121 175.885 176.094 -0.148 0.000 1.138 35 V CA -0.735 61.396 62.300 -0.282 0.000 1.007 35 V CB 2.196 33.798 31.823 -0.368 0.000 1.045 35 V HN 0.935 nan 8.190 nan 0.000 0.432 36 E N 2.917 123.052 120.200 -0.109 0.000 2.280 36 E HA 0.743 5.093 4.350 -0.000 0.000 0.261 36 E C -0.516 176.048 176.600 -0.061 0.000 1.088 36 E CA -0.485 55.874 56.400 -0.069 0.000 0.915 36 E CB 1.641 31.312 29.700 -0.049 0.000 1.141 36 E HN 0.653 nan 8.360 nan 0.000 0.433 37 R N -0.203 120.270 120.500 -0.045 0.000 3.574 37 R HA 0.191 4.531 4.340 -0.000 0.000 0.259 37 R C -0.684 175.600 176.300 -0.027 0.000 0.963 37 R CA -0.324 55.754 56.100 -0.037 0.000 0.804 37 R CB 0.496 30.770 30.300 -0.042 0.000 1.680 37 R HN 0.601 nan 8.270 nan 0.000 0.407 38 E N -0.549 119.637 120.200 -0.023 0.000 3.310 38 E HA 0.268 4.618 4.350 -0.000 0.000 0.428 38 E C -0.509 176.081 176.600 -0.018 0.000 0.365 38 E CA -0.393 55.996 56.400 -0.018 0.000 2.592 38 E CB 0.375 30.066 29.700 -0.014 0.000 2.230 38 E HN 0.422 nan 8.360 nan 0.000 0.451 39 D N -0.598 119.793 120.400 -0.015 0.000 2.738 39 D HA 0.029 4.669 4.640 -0.000 0.000 0.345 39 D C -0.977 175.317 176.300 -0.010 0.000 1.465 39 D CA 0.141 54.133 54.000 -0.014 0.000 0.935 39 D CB 0.420 41.213 40.800 -0.012 0.000 1.543 39 D HN 0.135 nan 8.370 nan 0.000 0.399 40 T N 1.988 116.536 114.554 -0.010 0.000 2.908 40 T HA 0.075 4.425 4.350 -0.000 0.000 0.301 40 T C -1.581 173.116 174.700 -0.007 0.000 1.019 40 T CA -0.570 61.526 62.100 -0.007 0.000 1.152 40 T CB 1.487 70.352 68.868 -0.006 0.000 0.966 40 T HN -0.021 nan 8.240 nan 0.000 0.540 41 P HA -0.210 nan 4.420 nan 0.000 0.218 41 P C 1.331 178.629 177.300 -0.003 0.000 1.147 41 P CA 1.137 64.236 63.100 -0.003 0.000 0.827 41 P CB 0.063 31.762 31.700 -0.001 0.000 0.778 42 A N 0.294 123.112 122.820 -0.003 0.000 1.845 42 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 42 A C 2.045 179.626 177.584 -0.005 0.000 1.195 42 A CA 1.978 54.014 52.037 -0.002 0.000 0.616 42 A CB -1.726 17.273 19.000 -0.001 0.000 0.832 42 A HN 0.360 nan 8.150 nan 0.000 0.443 43 I N -3.172 117.392 120.570 -0.009 0.000 3.334 43 I HA 0.094 4.264 4.170 -0.000 0.000 0.282 43 I C 1.820 177.926 176.117 -0.019 0.000 1.313 43 I CA 1.604 62.894 61.300 -0.015 0.000 1.396 43 I CB -0.043 37.945 38.000 -0.019 0.000 1.054 43 I HN 0.157 nan 8.210 nan 0.000 0.495 44 R N 1.299 121.791 120.500 -0.014 0.000 2.265 44 R HA 0.279 4.619 4.340 -0.000 0.000 0.194 44 R C 1.915 178.209 176.300 -0.010 0.000 0.931 44 R CA 1.044 57.136 56.100 -0.014 0.000 1.032 44 R CB -0.295 29.999 30.300 -0.010 0.000 0.980 44 R HN 0.382 nan 8.270 nan 0.000 0.497 45 G N -0.033 108.764 108.800 -0.006 0.000 2.459 45 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.213 45 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.213 45 G C 1.285 176.184 174.900 -0.001 0.000 1.155 45 G CA 0.289 45.390 45.100 0.001 0.000 0.811 45 G HN 0.212 nan 8.290 nan 0.000 0.534 46 M N 0.731 120.326 119.600 -0.008 0.000 2.080 46 M HA -0.023 4.457 4.480 -0.000 0.000 0.260 46 M C 2.427 178.703 176.300 -0.041 0.000 1.068 46 M CA 1.199 56.489 55.300 -0.017 0.000 1.109 46 M CB -0.484 32.103 32.600 -0.021 0.000 1.342 46 M HN 0.059 nan 8.290 nan 0.000 0.405 47 I N 0.868 121.411 120.570 -0.045 0.000 2.236 47 I HA -0.343 3.827 4.170 -0.000 0.000 0.249 47 I C 2.301 178.382 176.117 -0.059 0.000 1.102 47 I CA 1.619 62.880 61.300 -0.064 0.000 1.365 47 I CB -1.761 36.209 38.000 -0.050 0.000 1.051 47 I HN 0.576 nan 8.210 nan 0.000 0.420 48 N N 1.519 120.204 118.700 -0.025 0.000 2.171 48 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 48 N C 1.896 177.418 175.510 0.020 0.000 1.021 48 N CA 1.371 54.422 53.050 0.002 0.000 0.854 48 N CB 0.205 38.701 38.487 0.015 0.000 0.994 48 N HN 0.283 nan 8.380 nan 0.000 0.426 49 A N 0.790 123.618 122.820 0.013 0.000 2.024 49 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 49 A C 1.578 179.154 177.584 -0.013 0.000 1.164 49 A CA 1.829 53.895 52.037 0.048 0.000 0.643 49 A CB -0.348 18.680 19.000 0.048 0.000 0.806 49 A HN 0.347 nan 8.150 nan 0.000 0.451 50 V N -2.716 117.098 119.914 -0.166 0.000 2.771 50 V HA 0.255 4.375 4.120 -0.000 0.000 0.355 50 V C 1.049 176.873 176.094 -0.449 0.000 1.289 50 V CA 0.353 62.352 62.300 -0.502 0.000 1.231 50 V CB -0.777 30.687 31.823 -0.598 0.000 1.396 50 V HN 0.470 nan 8.190 nan 0.000 0.628 51 S N 1.493 117.110 115.700 -0.138 0.000 2.383 51 S HA -0.243 4.227 4.470 -0.000 0.000 0.229 51 S C 1.614 176.173 174.600 -0.069 0.000 1.030 51 S CA 1.842 60.004 58.200 -0.062 0.000 1.002 51 S CB -1.007 62.220 63.200 0.044 0.000 0.829 51 S HN 1.083 nan 8.310 nan 0.000 0.467 52 F N 0.121 120.042 119.950 -0.048 0.000 2.641 52 F HA 0.416 4.943 4.527 -0.000 0.000 0.298 52 F C 1.741 177.516 175.800 -0.041 0.000 1.146 52 F CA 0.063 58.043 58.000 -0.034 0.000 1.464 52 F CB -0.584 38.403 39.000 -0.022 0.000 1.101 52 F HN 0.132 nan 8.300 nan 0.000 0.585 53 M N 1.504 120.644 119.600 -0.768 0.000 2.496 53 M HA 0.313 4.793 4.480 -0.000 0.000 0.330 53 M C -0.782 175.335 176.300 -0.305 0.000 1.133 53 M CA -0.266 54.691 55.300 -0.572 0.000 0.964 53 M CB 0.886 32.996 32.600 -0.816 0.000 1.401 53 M HN 0.082 nan 8.290 nan 0.000 0.520 54 V N -2.885 116.899 119.914 -0.216 0.000 3.216 54 V HA 0.635 4.755 4.120 -0.000 0.000 0.302 54 V C -1.372 174.674 176.094 -0.080 0.000 1.286 54 V CA -1.042 61.177 62.300 -0.135 0.000 1.048 54 V CB 2.429 34.170 31.823 -0.138 0.000 1.081 54 V HN 0.194 nan 8.190 nan 0.000 0.442 55 K N 1.483 121.846 120.400 -0.061 0.000 2.601 55 K HA 0.709 5.029 4.320 -0.000 0.000 0.249 55 K C -1.662 174.914 176.600 -0.040 0.000 0.966 55 K CA -0.544 55.719 56.287 -0.040 0.000 0.827 55 K CB 2.212 34.694 32.500 -0.030 0.000 1.178 55 K HN 0.774 nan 8.250 nan 0.000 0.437 56 V N 3.415 123.309 119.914 -0.034 0.000 2.498 56 V HA 0.234 4.354 4.120 -0.000 0.000 0.279 56 V C -0.019 176.060 176.094 -0.026 0.000 1.048 56 V CA -0.297 61.983 62.300 -0.032 0.000 0.967 56 V CB 1.266 33.072 31.823 -0.028 0.000 0.988 56 V HN 0.772 nan 8.190 nan 0.000 0.473 57 E N 3.040 123.223 120.200 -0.028 0.000 2.141 57 E HA 0.365 4.715 4.350 -0.000 0.000 0.259 57 E C -0.662 175.925 176.600 -0.021 0.000 0.883 57 E CA -0.500 55.886 56.400 -0.023 0.000 0.744 57 E CB 1.675 31.360 29.700 -0.024 0.000 1.150 57 E HN 0.696 nan 8.360 nan 0.000 0.420 58 E N 0.000 120.190 120.200 -0.017 0.000 2.725 58 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 58 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 58 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 58 E HN 0.000 nan 8.360 nan 0.000 0.440