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 3iwc_1_B DATA FIRST_RESID 2 DATA SEQUENCE KSLGRHLVAE FYECDREVLD NVQLIEQEMK QAAYESGATI VTSTFHRFLP DATA SEQUENCE YGVSGVVVIS E 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.605 176.600 0.008 0.000 0.988 2 K CA 0.000 56.291 56.287 0.006 0.000 0.838 2 K CB 0.000 32.504 32.500 0.007 0.000 1.064 3 S N -0.617 115.088 115.700 0.009 0.000 2.588 3 S HA 0.494 4.964 4.470 0.000 0.000 0.269 3 S C 0.378 174.984 174.600 0.010 0.000 1.157 3 S CA -0.979 57.227 58.200 0.011 0.000 0.824 3 S CB 1.026 64.236 63.200 0.015 0.000 1.126 3 S HN -0.009 nan 8.310 nan 0.000 0.464 4 L N 0.795 122.023 121.223 0.009 0.000 2.093 4 L HA 0.255 4.595 4.340 0.000 0.000 0.208 4 L C 1.406 178.280 176.870 0.007 0.000 1.085 4 L CA 1.506 56.350 54.840 0.006 0.000 0.755 4 L CB -0.673 41.389 42.059 0.004 0.000 0.904 4 L HN 0.923 nan 8.230 nan 0.000 0.435 5 G N -0.923 107.886 108.800 0.014 0.000 2.694 5 G HA2 0.622 4.582 3.960 0.000 0.000 0.290 5 G HA3 0.622 4.582 3.960 0.000 0.000 0.290 5 G C -1.249 173.673 174.900 0.037 0.000 1.386 5 G CA -0.685 44.426 45.100 0.018 0.000 0.872 5 G HN -0.101 nan 8.290 nan 0.000 0.475 6 R N 0.160 120.687 120.500 0.045 0.000 2.480 6 R HA 0.388 4.728 4.340 0.000 0.000 0.306 6 R C -1.339 175.033 176.300 0.121 0.000 0.958 6 R CA -0.778 55.362 56.100 0.066 0.000 0.861 6 R CB 2.148 32.474 30.300 0.045 0.000 1.171 6 R HN 0.741 nan 8.270 nan 0.000 0.445 7 H N 4.363 123.434 119.070 0.002 0.000 2.823 7 H HA 0.327 4.883 4.556 -0.000 0.000 0.332 7 H C -1.046 174.284 175.328 0.003 0.000 0.980 7 H CA -0.718 55.330 56.048 -0.000 0.000 1.286 7 H CB 1.072 30.832 29.762 -0.004 0.000 1.541 7 H HN 0.353 nan 8.280 nan 0.000 0.521 8 L N 6.217 127.566 121.223 0.209 0.000 2.264 8 L HA 0.313 4.653 4.340 0.000 0.000 0.289 8 L C -0.411 176.462 176.870 0.005 0.000 1.044 8 L CA -1.014 53.856 54.840 0.050 0.000 0.807 8 L CB 1.605 43.711 42.059 0.077 0.000 1.192 8 L HN 0.386 nan 8.230 nan 0.000 0.425 9 V N 3.331 123.159 119.914 -0.144 0.000 2.318 9 V HA 0.566 4.686 4.120 0.000 0.000 0.271 9 V C 0.410 176.479 176.094 -0.042 0.000 1.030 9 V CA -0.323 61.903 62.300 -0.124 0.000 0.844 9 V CB 1.170 32.865 31.823 -0.214 0.000 1.015 9 V HN 0.861 nan 8.190 nan 0.000 0.460 10 A N 4.771 127.576 122.820 -0.026 0.000 2.350 10 A HA 0.859 5.179 4.320 0.000 0.000 0.324 10 A C -0.396 177.166 177.584 -0.036 0.000 1.118 10 A CA -0.681 51.364 52.037 0.014 0.000 0.783 10 A CB 1.105 20.156 19.000 0.085 0.000 1.236 10 A HN 0.629 nan 8.150 nan 0.000 0.457 11 E N 1.830 122.029 120.200 -0.001 0.000 2.113 11 E HA 0.354 4.704 4.350 0.000 0.000 0.273 11 E C -1.552 174.946 176.600 -0.169 0.000 0.924 11 E CA 0.156 56.431 56.400 -0.209 0.000 0.764 11 E CB 1.253 30.765 29.700 -0.312 0.000 1.104 11 E HN 0.563 nan 8.360 nan 0.000 0.406 12 F N 2.877 122.536 119.950 -0.485 0.000 2.411 12 F HA 0.332 4.859 4.527 0.000 0.000 0.352 12 F C -0.243 175.320 175.800 -0.395 0.000 1.123 12 F CA -0.937 56.861 58.000 -0.337 0.000 1.044 12 F CB 0.924 39.840 39.000 -0.139 0.000 1.135 12 F HN 0.351 nan 8.300 nan 0.000 0.461 13 Y N 0.414 120.782 120.300 0.113 0.000 2.487 13 Y HA 0.278 4.828 4.550 -0.000 0.000 0.337 13 Y C 0.319 176.232 175.900 0.022 0.000 1.076 13 Y CA -1.770 56.364 58.100 0.058 0.000 1.115 13 Y CB 1.110 39.587 38.460 0.028 0.000 1.235 13 Y HN 0.596 nan 8.280 nan 0.000 0.468 14 E N -0.574 119.745 120.200 0.198 0.000 2.360 14 E HA -0.232 4.118 4.350 0.000 0.000 0.238 14 E C -0.801 175.840 176.600 0.067 0.000 1.186 14 E CA 0.030 56.490 56.400 0.099 0.000 0.719 14 E CB -1.498 28.244 29.700 0.071 0.000 1.236 14 E HN 0.478 nan 8.360 nan 0.000 0.386 15 C N 0.545 119.893 119.300 0.079 0.000 2.563 15 C HA 0.140 4.600 4.460 0.000 0.000 0.358 15 C C 1.114 176.134 174.990 0.049 0.000 1.336 15 C CA -0.737 58.323 59.018 0.070 0.000 2.454 15 C CB 0.491 28.297 27.740 0.109 0.000 2.448 15 C HN 0.402 nan 8.230 nan 0.000 0.670 16 D N 0.371 120.798 120.400 0.045 0.000 2.342 16 D HA 0.037 4.677 4.640 0.000 0.000 0.260 16 D C 1.172 177.492 176.300 0.033 0.000 1.278 16 D CA 0.172 54.191 54.000 0.032 0.000 0.910 16 D CB 0.367 41.186 40.800 0.031 0.000 1.079 16 D HN 0.425 nan 8.370 nan 0.000 0.496 17 R N 2.692 123.205 120.500 0.021 0.000 2.152 17 R HA -0.121 4.219 4.340 0.000 0.000 0.232 17 R C 1.449 177.759 176.300 0.017 0.000 1.117 17 R CA 0.765 56.872 56.100 0.011 0.000 0.981 17 R CB 0.225 30.518 30.300 -0.011 0.000 0.870 17 R HN 0.485 nan 8.270 nan 0.000 0.451 18 E N 0.465 120.676 120.200 0.020 0.000 2.072 18 E HA -0.103 4.247 4.350 0.000 0.000 0.191 18 E C 2.211 178.829 176.600 0.029 0.000 0.985 18 E CA 0.891 57.306 56.400 0.024 0.000 0.801 18 E CB -0.225 29.486 29.700 0.019 0.000 0.750 18 E HN 0.112 nan 8.360 nan 0.000 0.452 19 V N 1.859 121.791 119.914 0.031 0.000 2.343 19 V HA -0.230 3.890 4.120 0.000 0.000 0.247 19 V C 2.527 178.649 176.094 0.046 0.000 1.051 19 V CA 1.308 63.629 62.300 0.034 0.000 1.036 19 V CB -0.545 31.302 31.823 0.039 0.000 0.654 19 V HN 0.224 nan 8.190 nan 0.000 0.451 20 L N -0.055 121.199 121.223 0.053 0.000 2.187 20 L HA -0.176 4.164 4.340 0.000 0.000 0.213 20 L C 1.796 178.713 176.870 0.078 0.000 1.100 20 L CA 1.686 56.565 54.840 0.065 0.000 0.765 20 L CB -0.443 41.650 42.059 0.058 0.000 0.904 20 L HN 0.393 nan 8.230 nan 0.000 0.437 21 D N -0.556 119.887 120.400 0.071 0.000 2.388 21 D HA -0.019 4.621 4.640 0.000 0.000 0.221 21 D C 0.345 176.688 176.300 0.071 0.000 1.133 21 D CA 0.014 54.070 54.000 0.092 0.000 0.831 21 D CB 0.097 40.957 40.800 0.100 0.000 0.962 21 D HN -0.013 nan 8.370 nan 0.000 0.502 22 N N 0.750 119.480 118.700 0.050 0.000 2.707 22 N HA 0.007 4.747 4.740 0.000 0.000 0.235 22 N C 0.948 176.464 175.510 0.011 0.000 1.028 22 N CA -0.173 52.891 53.050 0.024 0.000 0.906 22 N CB 1.273 39.767 38.487 0.011 0.000 1.131 22 N HN -0.050 nan 8.380 nan 0.000 0.509 23 V N 3.696 123.617 119.914 0.011 0.000 2.469 23 V HA -0.205 3.915 4.120 0.000 0.000 0.251 23 V C 1.958 178.004 176.094 -0.079 0.000 1.064 23 V CA 1.821 64.121 62.300 0.001 0.000 1.066 23 V CB -0.004 31.823 31.823 0.006 0.000 0.667 23 V HN 0.612 nan 8.190 nan 0.000 0.461 24 Q N -0.710 119.045 119.800 -0.074 0.000 2.046 24 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 24 Q C 2.176 178.099 176.000 -0.128 0.000 0.975 24 Q CA 1.753 57.494 55.803 -0.103 0.000 0.836 24 Q CB -0.704 27.994 28.738 -0.066 0.000 0.896 24 Q HN 0.586 nan 8.270 nan 0.000 0.428 25 L N 0.897 122.069 121.223 -0.086 0.000 2.056 25 L HA -0.113 4.227 4.340 0.000 0.000 0.207 25 L C 2.053 178.862 176.870 -0.102 0.000 1.078 25 L CA 1.275 56.070 54.840 -0.075 0.000 0.749 25 L CB -0.584 41.455 42.059 -0.034 0.000 0.901 25 L HN 0.088 nan 8.230 nan 0.000 0.433 26 I N -0.124 120.383 120.570 -0.104 0.000 2.226 26 I HA -0.286 3.884 4.170 0.000 0.000 0.245 26 I C 2.527 178.447 176.117 -0.328 0.000 1.100 26 I CA 1.551 62.788 61.300 -0.105 0.000 1.374 26 I CB -1.190 36.816 38.000 0.010 0.000 1.057 26 I HN 0.500 nan 8.210 nan 0.000 0.413 27 E N 0.525 120.325 120.200 -0.667 0.000 2.077 27 E HA -0.260 4.090 4.350 0.000 0.000 0.193 27 E C 2.246 178.545 176.600 -0.501 0.000 0.989 27 E CA 1.133 56.820 56.400 -1.189 0.000 0.800 27 E CB -0.032 29.022 29.700 -1.078 0.000 0.746 27 E HN 0.422 nan 8.360 nan 0.000 0.452 28 Q N 0.070 119.694 119.800 -0.294 0.000 2.030 28 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 28 Q C 1.948 177.890 176.000 -0.098 0.000 0.986 28 Q CA 1.553 57.261 55.803 -0.158 0.000 0.843 28 Q CB 0.044 28.714 28.738 -0.114 0.000 0.904 28 Q HN 0.330 nan 8.270 nan 0.000 0.420 29 E N -0.170 119.982 120.200 -0.081 0.000 2.150 29 E HA -0.136 4.215 4.350 0.000 0.000 0.193 29 E C 1.995 178.603 176.600 0.014 0.000 0.985 29 E CA 0.671 57.060 56.400 -0.017 0.000 0.814 29 E CB -0.085 29.617 29.700 0.004 0.000 0.752 29 E HN 0.405 nan 8.360 nan 0.000 0.466 30 M N 0.606 120.208 119.600 0.003 0.000 2.156 30 M HA -0.070 4.410 4.480 0.000 0.000 0.264 30 M C 2.010 178.366 176.300 0.093 0.000 1.067 30 M CA 1.217 56.573 55.300 0.093 0.000 1.131 30 M CB -0.584 32.170 32.600 0.257 0.000 1.368 30 M HN -0.008 nan 8.290 nan 0.000 0.416 31 K N -0.243 120.184 120.400 0.045 0.000 2.097 31 K HA -0.204 4.116 4.320 0.000 0.000 0.205 31 K C 2.071 178.720 176.600 0.081 0.000 1.050 31 K CA 1.189 57.512 56.287 0.061 0.000 0.938 31 K CB -0.126 32.381 32.500 0.011 0.000 0.718 31 K HN 0.141 nan 8.250 nan 0.000 0.442 32 Q N 0.941 120.775 119.800 0.056 0.000 2.084 32 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 32 Q C 1.820 177.907 176.000 0.146 0.000 0.978 32 Q CA 1.881 57.739 55.803 0.092 0.000 0.844 32 Q CB -0.251 28.516 28.738 0.048 0.000 0.898 32 Q HN 0.299 nan 8.270 nan 0.000 0.426 33 A N 0.149 123.032 122.820 0.105 0.000 1.933 33 A HA -0.041 4.279 4.320 0.000 0.000 0.218 33 A C 2.268 179.909 177.584 0.095 0.000 1.175 33 A CA 1.773 53.868 52.037 0.097 0.000 0.628 33 A CB -1.093 17.957 19.000 0.082 0.000 0.814 33 A HN 0.508 nan 8.150 nan 0.000 0.444 34 A N -1.450 121.433 122.820 0.106 0.000 1.902 34 A HA -0.111 4.209 4.320 0.000 0.000 0.217 34 A C 2.139 179.786 177.584 0.105 0.000 1.181 34 A CA 1.666 53.759 52.037 0.092 0.000 0.623 34 A CB -0.806 18.254 19.000 0.099 0.000 0.818 34 A HN 0.708 nan 8.150 nan 0.000 0.443 35 Y N 0.906 121.218 120.300 0.021 0.000 2.145 35 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 35 Y C 2.316 178.226 175.900 0.017 0.000 1.145 35 Y CA 2.115 60.224 58.100 0.016 0.000 1.148 35 Y CB -0.100 38.368 38.460 0.013 0.000 0.981 35 Y HN 0.334 nan 8.280 nan 0.000 0.507 36 E N -0.207 120.020 120.200 0.044 0.000 2.160 36 E HA -0.185 4.165 4.350 0.000 0.000 0.195 36 E C 2.359 178.910 176.600 -0.081 0.000 0.991 36 E CA 1.407 57.785 56.400 -0.036 0.000 0.810 36 E CB -0.584 29.150 29.700 0.058 0.000 0.742 36 E HN 0.612 nan 8.360 nan 0.000 0.466 37 S N -0.892 114.780 115.700 -0.045 0.000 2.489 37 S HA 0.093 4.563 4.470 0.000 0.000 0.228 37 S C 1.670 176.226 174.600 -0.073 0.000 0.995 37 S CA 0.960 59.138 58.200 -0.038 0.000 0.934 37 S CB 0.190 63.388 63.200 -0.003 0.000 0.771 37 S HN 0.320 nan 8.310 nan 0.000 0.522 38 G N 0.600 109.322 108.800 -0.131 0.000 2.175 38 G HA2 -0.058 3.902 3.960 0.000 0.000 0.244 38 G HA3 -0.058 3.902 3.960 0.000 0.000 0.244 38 G C 0.223 175.079 174.900 -0.073 0.000 0.982 38 G CA -0.014 45.002 45.100 -0.139 0.000 0.641 38 G HN 1.246 nan 8.290 nan 0.000 0.527 39 A N -0.075 122.721 122.820 -0.039 0.000 2.351 39 A HA 0.737 5.057 4.320 0.000 0.000 0.257 39 A C 0.649 178.242 177.584 0.015 0.000 1.087 39 A CA 0.915 52.948 52.037 -0.007 0.000 0.798 39 A CB 0.536 19.539 19.000 0.005 0.000 1.033 39 A HN 0.686 nan 8.150 nan 0.000 0.488 40 T N 2.081 116.646 114.554 0.018 0.000 2.806 40 T HA 0.442 4.792 4.350 0.000 0.000 0.290 40 T C 0.128 174.851 174.700 0.037 0.000 0.966 40 T CA 0.149 62.268 62.100 0.033 0.000 1.060 40 T CB 0.238 69.119 68.868 0.022 0.000 0.927 40 T HN 0.395 nan 8.240 nan 0.000 0.485 41 I N 3.540 124.141 120.570 0.051 0.000 2.371 41 I HA 0.152 4.322 4.170 0.000 0.000 0.290 41 I C 1.036 177.175 176.117 0.036 0.000 1.028 41 I CA -0.281 61.049 61.300 0.050 0.000 1.345 41 I CB 1.376 39.415 38.000 0.065 0.000 1.407 41 I HN 0.472 nan 8.210 nan 0.000 0.501 42 V N 3.766 123.697 119.914 0.028 0.000 2.521 42 V HA 0.077 4.197 4.120 0.000 0.000 0.239 42 V C 0.731 176.838 176.094 0.022 0.000 1.053 42 V CA 1.033 63.344 62.300 0.019 0.000 1.073 42 V CB 0.564 32.392 31.823 0.009 0.000 0.746 42 V HN 0.854 nan 8.190 nan 0.000 0.476 43 T N -1.584 112.985 114.554 0.025 0.000 2.792 43 T HA 0.557 4.907 4.350 0.000 0.000 0.303 43 T C -1.617 173.112 174.700 0.048 0.000 1.310 43 T CA -0.050 62.068 62.100 0.030 0.000 1.007 43 T CB 1.917 70.793 68.868 0.013 0.000 1.335 43 T HN 0.225 nan 8.240 nan 0.000 0.504 44 S N 0.922 116.664 115.700 0.070 0.000 2.566 44 S HA 0.680 5.150 4.470 0.000 0.000 0.273 44 S C -1.489 173.188 174.600 0.130 0.000 1.157 44 S CA -0.316 57.965 58.200 0.136 0.000 0.938 44 S CB 1.765 65.112 63.200 0.245 0.000 1.087 44 S HN 0.933 nan 8.310 nan 0.000 0.474 45 T N 4.509 119.070 114.554 0.012 0.000 3.109 45 T HA 0.675 5.025 4.350 0.000 0.000 0.311 45 T C -1.935 172.628 174.700 -0.229 0.000 1.011 45 T CA -0.271 61.831 62.100 0.003 0.000 1.026 45 T CB 0.248 69.090 68.868 -0.043 0.000 1.047 45 T HN 0.448 nan 8.240 nan 0.000 0.448 46 F N 4.114 124.073 119.950 0.015 0.000 2.540 46 F HA 0.494 5.021 4.527 0.000 0.000 0.317 46 F C 0.254 176.063 175.800 0.014 0.000 1.104 46 F CA -0.982 57.031 58.000 0.022 0.000 0.913 46 F CB 1.866 40.870 39.000 0.006 0.000 1.170 46 F HN 0.515 nan 8.300 nan 0.000 0.450 47 H N 3.832 122.904 119.070 0.004 0.000 2.495 47 H HA 0.420 4.976 4.556 0.000 0.000 0.348 47 H C -1.081 174.116 175.328 -0.218 0.000 1.113 47 H CA -0.838 55.101 56.048 -0.182 0.000 1.195 47 H CB 1.747 31.282 29.762 -0.377 0.000 1.521 47 H HN 0.519 nan 8.280 nan 0.000 0.509 48 R N 5.177 125.237 120.500 -0.733 0.000 2.265 48 R HA 0.179 4.519 4.340 0.000 0.000 0.328 48 R C -1.305 174.668 176.300 -0.544 0.000 0.969 48 R CA -0.532 55.324 56.100 -0.407 0.000 0.832 48 R CB -0.205 29.953 30.300 -0.238 0.000 1.139 48 R HN 0.331 nan 8.270 nan 0.000 0.457 49 F N 3.731 123.679 119.950 -0.004 0.000 2.377 49 F HA 0.430 4.957 4.527 0.000 0.000 0.328 49 F C 0.601 176.404 175.800 0.006 0.000 1.094 49 F CA -0.448 57.595 58.000 0.072 0.000 1.093 49 F CB 1.069 40.156 39.000 0.145 0.000 1.214 49 F HN 0.183 nan 8.300 nan 0.000 0.518 50 L N 3.726 125.060 121.223 0.185 0.000 2.334 50 L HA 0.395 4.735 4.340 0.000 0.000 0.273 50 L C -1.200 175.614 176.870 -0.093 0.000 1.013 50 L CA -1.606 53.245 54.840 0.018 0.000 0.816 50 L CB 1.782 43.841 42.059 -0.001 0.000 1.278 50 L HN 0.507 nan 8.230 nan 0.000 0.431 51 P HA -0.052 nan 4.420 nan 0.000 0.225 51 P C -0.735 176.428 177.300 -0.228 0.000 1.156 51 P CA 1.164 64.055 63.100 -0.348 0.000 0.787 51 P CB 0.183 31.566 31.700 -0.528 0.000 0.802 52 Y N -3.174 117.181 120.300 0.091 0.000 2.638 52 Y HA 0.648 5.198 4.550 0.000 0.000 0.335 52 Y C -0.127 175.857 175.900 0.139 0.000 1.155 52 Y CA -1.160 56.997 58.100 0.095 0.000 1.046 52 Y CB 1.049 39.548 38.460 0.065 0.000 1.303 52 Y HN 0.120 nan 8.280 nan 0.000 0.460 53 G N -0.156 108.875 108.800 0.384 0.000 2.528 53 G HA2 0.363 4.323 3.960 0.000 0.000 0.681 53 G HA3 0.363 4.323 3.960 0.000 0.000 0.681 53 G C -2.362 172.766 174.900 0.380 0.000 1.340 53 G CA -0.631 44.671 45.100 0.336 0.000 0.855 53 G HN 1.105 nan 8.290 nan 0.000 0.649 54 V N 0.707 120.831 119.914 0.349 0.000 2.777 54 V HA 0.781 4.901 4.120 0.000 0.000 0.306 54 V C 0.090 176.391 176.094 0.345 0.000 1.112 54 V CA -0.672 61.831 62.300 0.338 0.000 0.917 54 V CB 2.110 34.066 31.823 0.222 0.000 1.018 54 V HN 1.131 nan 8.190 nan 0.000 0.426 55 S N 1.913 117.843 115.700 0.383 0.000 2.503 55 S HA 0.946 5.416 4.470 0.000 0.000 0.301 55 S C 0.044 174.683 174.600 0.065 0.000 1.087 55 S CA -0.297 58.060 58.200 0.261 0.000 1.042 55 S CB 1.959 65.404 63.200 0.408 0.000 1.043 55 S HN 1.266 nan 8.310 nan 0.000 0.489 56 G N 0.374 109.075 108.800 -0.166 0.000 2.732 56 G HA2 0.597 4.557 3.960 0.000 0.000 0.296 56 G HA3 0.597 4.557 3.960 0.000 0.000 0.296 56 G C -2.014 172.430 174.900 -0.760 0.000 1.448 56 G CA -0.476 44.087 45.100 -0.895 0.000 0.911 56 G HN 0.768 nan 8.290 nan 0.000 0.528 57 V N 1.032 120.389 119.914 -0.929 0.000 2.808 57 V HA 0.762 4.882 4.120 0.000 0.000 0.308 57 V C -1.314 174.612 176.094 -0.280 0.000 1.099 57 V CA -0.626 61.424 62.300 -0.418 0.000 0.920 57 V CB 2.073 33.748 31.823 -0.247 0.000 1.014 57 V HN 0.809 nan 8.190 nan 0.000 0.425 58 V N 7.042 126.905 119.914 -0.085 0.000 2.349 58 V HA 0.423 4.543 4.120 0.000 0.000 0.284 58 V C -0.075 176.016 176.094 -0.006 0.000 1.014 58 V CA -0.629 61.686 62.300 0.025 0.000 0.826 58 V CB 1.581 33.474 31.823 0.117 0.000 1.009 58 V HN 0.699 nan 8.190 nan 0.000 0.431 59 V N 7.125 127.032 119.914 -0.012 0.000 2.488 59 V HA 0.407 4.527 4.120 0.000 0.000 0.277 59 V C 0.258 176.352 176.094 -0.001 0.000 1.046 59 V CA 0.063 62.352 62.300 -0.019 0.000 0.986 59 V CB 0.829 32.638 31.823 -0.022 0.000 0.989 59 V HN 0.799 nan 8.190 nan 0.000 0.475 60 I N 2.633 123.199 120.570 -0.007 0.000 3.170 60 I HA 1.004 5.174 4.170 0.000 0.000 0.312 60 I C -0.003 176.111 176.117 -0.004 0.000 1.085 60 I CA -0.605 60.697 61.300 0.003 0.000 0.999 60 I CB 2.521 40.525 38.000 0.007 0.000 1.233 60 I HN 0.606 nan 8.210 nan 0.000 0.467 61 S N -0.176 115.524 115.700 0.001 0.000 2.685 61 S HA 0.474 4.944 4.470 0.000 0.000 0.282 61 S C -0.475 174.124 174.600 -0.001 0.000 1.159 61 S CA -0.940 57.258 58.200 -0.002 0.000 0.833 61 S CB 1.407 64.607 63.200 0.000 0.000 1.151 61 S HN 0.774 nan 8.310 nan 0.000 0.485 62 E N 0.000 120.198 120.200 -0.004 0.000 2.725 62 E HA 0.000 4.350 4.350 0.000 0.000 0.291 62 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 62 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440