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 3iwd_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 0.007 0.000 0.838 2 K CB 0.000 32.505 32.500 0.008 0.000 1.064 3 S N -0.392 115.313 115.700 0.009 0.000 2.570 3 S HA 0.496 4.966 4.470 0.000 0.000 0.270 3 S C 0.472 175.078 174.600 0.010 0.000 1.149 3 S CA -0.845 57.362 58.200 0.011 0.000 0.837 3 S CB 1.145 64.354 63.200 0.016 0.000 1.124 3 S HN 0.138 nan 8.310 nan 0.000 0.465 4 L N 0.917 122.145 121.223 0.009 0.000 2.083 4 L HA 0.252 4.592 4.340 0.000 0.000 0.209 4 L C 1.401 178.275 176.870 0.006 0.000 1.083 4 L CA 1.495 56.339 54.840 0.006 0.000 0.752 4 L CB -0.636 41.425 42.059 0.004 0.000 0.899 4 L HN 0.932 nan 8.230 nan 0.000 0.433 5 G N -0.964 107.844 108.800 0.013 0.000 2.695 5 G HA2 0.618 4.579 3.960 0.000 0.000 0.290 5 G HA3 0.618 4.579 3.960 0.000 0.000 0.290 5 G C -1.307 173.614 174.900 0.034 0.000 1.410 5 G CA -0.729 44.380 45.100 0.015 0.000 0.844 5 G HN -0.102 nan 8.290 nan 0.000 0.478 6 R N 0.121 120.645 120.500 0.041 0.000 2.494 6 R HA 0.406 4.746 4.340 0.000 0.000 0.305 6 R C -1.295 175.075 176.300 0.117 0.000 0.959 6 R CA -0.806 55.334 56.100 0.065 0.000 0.864 6 R CB 2.202 32.529 30.300 0.045 0.000 1.159 6 R HN 0.721 nan 8.270 nan 0.000 0.446 7 H N 4.156 123.228 119.070 0.002 0.000 2.800 7 H HA 0.310 4.866 4.556 0.000 0.000 0.322 7 H C -0.961 174.368 175.328 0.003 0.000 0.979 7 H CA -0.718 55.329 56.048 -0.000 0.000 1.277 7 H CB 0.993 30.752 29.762 -0.004 0.000 1.484 7 H HN 0.348 nan 8.280 nan 0.000 0.512 8 L N 6.357 127.725 121.223 0.243 0.000 2.260 8 L HA 0.272 4.612 4.340 0.000 0.000 0.289 8 L C -0.383 176.508 176.870 0.035 0.000 1.057 8 L CA -0.918 53.971 54.840 0.081 0.000 0.811 8 L CB 1.445 43.558 42.059 0.091 0.000 1.184 8 L HN 0.398 nan 8.230 nan 0.000 0.429 9 V N 3.508 123.348 119.914 -0.124 0.000 2.318 9 V HA 0.545 4.666 4.120 0.000 0.000 0.271 9 V C 0.476 176.545 176.094 -0.042 0.000 1.030 9 V CA -0.321 61.906 62.300 -0.122 0.000 0.844 9 V CB 1.064 32.757 31.823 -0.216 0.000 1.015 9 V HN 0.854 nan 8.190 nan 0.000 0.460 10 A N 4.782 127.585 122.820 -0.029 0.000 2.355 10 A HA 0.884 5.204 4.320 0.000 0.000 0.324 10 A C -0.408 177.145 177.584 -0.051 0.000 1.117 10 A CA -0.688 51.352 52.037 0.006 0.000 0.785 10 A CB 1.152 20.203 19.000 0.085 0.000 1.254 10 A HN 0.625 nan 8.150 nan 0.000 0.453 11 E N 1.603 121.800 120.200 -0.006 0.000 2.129 11 E HA 0.376 4.727 4.350 0.000 0.000 0.268 11 E C -1.585 174.916 176.600 -0.165 0.000 0.900 11 E CA 0.132 56.400 56.400 -0.219 0.000 0.755 11 E CB 1.343 30.864 29.700 -0.300 0.000 1.117 11 E HN 0.557 nan 8.360 nan 0.000 0.410 12 F N 2.660 122.311 119.950 -0.499 0.000 2.427 12 F HA 0.362 4.890 4.527 0.000 0.000 0.346 12 F C -0.256 175.289 175.800 -0.425 0.000 1.120 12 F CA -0.931 56.865 58.000 -0.339 0.000 1.033 12 F CB 1.013 39.927 39.000 -0.143 0.000 1.126 12 F HN 0.353 nan 8.300 nan 0.000 0.462 13 Y N 0.344 120.716 120.300 0.120 0.000 2.509 13 Y HA 0.279 4.829 4.550 0.000 0.000 0.341 13 Y C 0.239 176.154 175.900 0.026 0.000 1.038 13 Y CA -1.673 56.464 58.100 0.061 0.000 1.089 13 Y CB 1.254 39.732 38.460 0.030 0.000 1.241 13 Y HN 0.605 nan 8.280 nan 0.000 0.468 14 E N -0.493 119.826 120.200 0.197 0.000 2.360 14 E HA -0.233 4.117 4.350 0.000 0.000 0.238 14 E C -0.793 175.849 176.600 0.069 0.000 1.186 14 E CA 0.037 56.498 56.400 0.101 0.000 0.719 14 E CB -1.402 28.343 29.700 0.074 0.000 1.236 14 E HN 0.480 nan 8.360 nan 0.000 0.386 15 C N 0.510 119.858 119.300 0.079 0.000 2.563 15 C HA 0.105 4.565 4.460 0.000 0.000 0.358 15 C C 1.133 176.154 174.990 0.051 0.000 1.336 15 C CA -0.702 58.358 59.018 0.071 0.000 2.454 15 C CB 0.447 28.251 27.740 0.106 0.000 2.448 15 C HN 0.395 nan 8.230 nan 0.000 0.670 16 D N 0.381 120.810 120.400 0.048 0.000 2.342 16 D HA 0.046 4.686 4.640 0.000 0.000 0.260 16 D C 1.132 177.455 176.300 0.038 0.000 1.278 16 D CA 0.107 54.129 54.000 0.036 0.000 0.910 16 D CB 0.370 41.191 40.800 0.034 0.000 1.079 16 D HN 0.427 nan 8.370 nan 0.000 0.496 17 R N 2.517 123.035 120.500 0.029 0.000 2.159 17 R HA -0.135 4.205 4.340 0.000 0.000 0.237 17 R C 1.450 177.768 176.300 0.031 0.000 1.131 17 R CA 0.834 56.948 56.100 0.023 0.000 0.982 17 R CB 0.249 30.553 30.300 0.007 0.000 0.868 17 R HN 0.473 nan 8.270 nan 0.000 0.453 18 E N 0.341 120.560 120.200 0.032 0.000 2.072 18 E HA -0.091 4.260 4.350 0.000 0.000 0.190 18 E C 2.204 178.826 176.600 0.038 0.000 0.982 18 E CA 0.871 57.292 56.400 0.035 0.000 0.803 18 E CB -0.190 29.527 29.700 0.028 0.000 0.755 18 E HN 0.122 nan 8.360 nan 0.000 0.453 19 V N 1.886 121.823 119.914 0.037 0.000 2.343 19 V HA -0.218 3.902 4.120 0.000 0.000 0.247 19 V C 2.501 178.626 176.094 0.051 0.000 1.051 19 V CA 1.253 63.577 62.300 0.040 0.000 1.036 19 V CB -0.533 31.316 31.823 0.043 0.000 0.654 19 V HN 0.220 nan 8.190 nan 0.000 0.451 20 L N -0.050 121.207 121.223 0.057 0.000 2.191 20 L HA -0.159 4.181 4.340 0.000 0.000 0.212 20 L C 1.847 178.766 176.870 0.081 0.000 1.103 20 L CA 1.620 56.501 54.840 0.067 0.000 0.769 20 L CB -0.435 41.657 42.059 0.055 0.000 0.908 20 L HN 0.393 nan 8.230 nan 0.000 0.438 21 D N -0.712 119.734 120.400 0.076 0.000 2.363 21 D HA -0.028 4.612 4.640 0.000 0.000 0.214 21 D C 0.448 176.793 176.300 0.076 0.000 1.093 21 D CA 0.017 54.075 54.000 0.097 0.000 0.837 21 D CB 0.153 41.018 40.800 0.107 0.000 0.948 21 D HN -0.019 nan 8.370 nan 0.000 0.507 22 N N 0.764 119.498 118.700 0.056 0.000 2.609 22 N HA 0.003 4.743 4.740 0.000 0.000 0.234 22 N C 0.991 176.512 175.510 0.019 0.000 1.001 22 N CA -0.147 52.920 53.050 0.029 0.000 0.926 22 N CB 1.207 39.703 38.487 0.016 0.000 1.130 22 N HN -0.065 nan 8.380 nan 0.000 0.510 23 V N 3.935 123.861 119.914 0.021 0.000 2.407 23 V HA -0.262 3.858 4.120 0.000 0.000 0.248 23 V C 1.646 177.694 176.094 -0.077 0.000 1.055 23 V CA 2.035 64.343 62.300 0.014 0.000 1.049 23 V CB 0.009 31.847 31.823 0.025 0.000 0.662 23 V HN 0.609 nan 8.190 nan 0.000 0.455 24 Q N -0.537 119.219 119.800 -0.074 0.000 2.046 24 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 24 Q C 1.954 177.875 176.000 -0.132 0.000 0.975 24 Q CA 1.947 57.685 55.803 -0.108 0.000 0.836 24 Q CB -0.645 28.051 28.738 -0.070 0.000 0.896 24 Q HN 0.573 nan 8.270 nan 0.000 0.428 25 L N 0.104 121.276 121.223 -0.085 0.000 2.017 25 L HA -0.128 4.213 4.340 0.000 0.000 0.208 25 L C 1.771 178.582 176.870 -0.099 0.000 1.073 25 L CA 1.564 56.360 54.840 -0.073 0.000 0.745 25 L CB -0.590 41.451 42.059 -0.031 0.000 0.894 25 L HN 0.227 nan 8.230 nan 0.000 0.432 26 I N -0.102 120.411 120.570 -0.095 0.000 2.163 26 I HA -0.309 3.861 4.170 0.000 0.000 0.243 26 I C 2.550 178.478 176.117 -0.315 0.000 1.085 26 I CA 1.646 62.893 61.300 -0.088 0.000 1.347 26 I CB -1.159 36.865 38.000 0.039 0.000 1.044 26 I HN 0.506 nan 8.210 nan 0.000 0.408 27 E N 0.635 120.433 120.200 -0.671 0.000 2.077 27 E HA -0.292 4.058 4.350 0.000 0.000 0.193 27 E C 2.249 178.556 176.600 -0.488 0.000 0.989 27 E CA 1.473 57.177 56.400 -1.159 0.000 0.800 27 E CB -0.095 28.969 29.700 -1.060 0.000 0.746 27 E HN 0.504 nan 8.360 nan 0.000 0.452 28 Q N 0.033 119.662 119.800 -0.286 0.000 2.061 28 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 28 Q C 1.877 177.819 176.000 -0.097 0.000 0.984 28 Q CA 1.651 57.360 55.803 -0.155 0.000 0.846 28 Q CB 0.042 28.713 28.738 -0.112 0.000 0.902 28 Q HN 0.268 nan 8.270 nan 0.000 0.421 29 E N -0.039 120.115 120.200 -0.077 0.000 2.150 29 E HA -0.135 4.215 4.350 0.000 0.000 0.193 29 E C 2.035 178.646 176.600 0.019 0.000 0.985 29 E CA 0.777 57.169 56.400 -0.014 0.000 0.814 29 E CB -0.094 29.611 29.700 0.009 0.000 0.752 29 E HN 0.479 nan 8.360 nan 0.000 0.466 30 M N 0.612 120.219 119.600 0.012 0.000 2.175 30 M HA -0.075 4.405 4.480 0.000 0.000 0.264 30 M C 1.983 178.339 176.300 0.094 0.000 1.063 30 M CA 1.203 56.564 55.300 0.102 0.000 1.119 30 M CB -0.563 32.205 32.600 0.280 0.000 1.377 30 M HN -0.004 nan 8.290 nan 0.000 0.415 31 K N -0.236 120.189 120.400 0.041 0.000 2.097 31 K HA -0.190 4.130 4.320 0.000 0.000 0.205 31 K C 2.066 178.711 176.600 0.074 0.000 1.050 31 K CA 1.078 57.397 56.287 0.052 0.000 0.938 31 K CB -0.085 32.414 32.500 -0.002 0.000 0.718 31 K HN 0.141 nan 8.250 nan 0.000 0.442 32 Q N 1.046 120.878 119.800 0.052 0.000 2.079 32 Q HA -0.065 4.275 4.340 0.000 0.000 0.200 32 Q C 1.817 177.904 176.000 0.144 0.000 0.974 32 Q CA 1.824 57.680 55.803 0.089 0.000 0.840 32 Q CB -0.235 28.531 28.738 0.046 0.000 0.898 32 Q HN 0.263 nan 8.270 nan 0.000 0.430 33 A N 0.411 123.294 122.820 0.105 0.000 1.902 33 A HA -0.046 4.275 4.320 0.000 0.000 0.217 33 A C 2.308 179.950 177.584 0.096 0.000 1.181 33 A CA 1.879 53.975 52.037 0.097 0.000 0.623 33 A CB -1.202 17.849 19.000 0.084 0.000 0.818 33 A HN 0.533 nan 8.150 nan 0.000 0.443 34 A N -1.552 121.332 122.820 0.106 0.000 1.902 34 A HA -0.130 4.190 4.320 0.000 0.000 0.217 34 A C 2.151 179.801 177.584 0.110 0.000 1.181 34 A CA 1.709 53.802 52.037 0.094 0.000 0.623 34 A CB -0.793 18.267 19.000 0.099 0.000 0.818 34 A HN 0.729 nan 8.150 nan 0.000 0.443 35 Y N 0.768 121.080 120.300 0.020 0.000 2.200 35 Y HA -0.155 4.395 4.550 0.001 0.000 0.290 35 Y C 2.242 178.152 175.900 0.015 0.000 1.137 35 Y CA 2.120 60.229 58.100 0.015 0.000 1.163 35 Y CB -0.225 38.242 38.460 0.011 0.000 0.988 35 Y HN 0.462 nan 8.280 nan 0.000 0.518 36 E N -0.619 119.616 120.200 0.059 0.000 2.204 36 E HA -0.170 4.180 4.350 0.000 0.000 0.194 36 E C 2.212 178.776 176.600 -0.060 0.000 0.989 36 E CA 1.310 57.699 56.400 -0.019 0.000 0.824 36 E CB -0.206 29.532 29.700 0.064 0.000 0.756 36 E HN 0.577 nan 8.360 nan 0.000 0.477 37 S N -0.821 114.861 115.700 -0.031 0.000 2.489 37 S HA 0.066 4.536 4.470 0.000 0.000 0.228 37 S C 1.677 176.242 174.600 -0.059 0.000 0.995 37 S CA 0.625 58.809 58.200 -0.026 0.000 0.934 37 S CB 0.393 63.595 63.200 0.002 0.000 0.771 37 S HN 0.367 nan 8.310 nan 0.000 0.522 38 G N 0.504 109.238 108.800 -0.110 0.000 2.176 38 G HA2 -0.026 3.934 3.960 0.000 0.000 0.232 38 G HA3 -0.026 3.934 3.960 0.000 0.000 0.232 38 G C 0.192 175.048 174.900 -0.074 0.000 0.986 38 G CA -0.084 44.941 45.100 -0.125 0.000 0.643 38 G HN 1.213 nan 8.290 nan 0.000 0.522 39 A N 0.012 122.808 122.820 -0.040 0.000 2.322 39 A HA 0.762 5.082 4.320 0.000 0.000 0.269 39 A C 0.619 178.211 177.584 0.015 0.000 1.094 39 A CA 0.846 52.878 52.037 -0.008 0.000 0.807 39 A CB 0.593 19.596 19.000 0.005 0.000 1.047 39 A HN 0.654 nan 8.150 nan 0.000 0.487 40 T N 1.865 116.431 114.554 0.019 0.000 2.882 40 T HA 0.441 4.791 4.350 0.000 0.000 0.287 40 T C 0.099 174.823 174.700 0.041 0.000 0.992 40 T CA 0.154 62.275 62.100 0.035 0.000 1.076 40 T CB 0.290 69.172 68.868 0.024 0.000 0.961 40 T HN 0.392 nan 8.240 nan 0.000 0.490 41 I N 3.659 124.262 120.570 0.055 0.000 2.325 41 I HA 0.143 4.313 4.170 0.000 0.000 0.291 41 I C 1.074 177.214 176.117 0.039 0.000 1.019 41 I CA -0.296 61.035 61.300 0.053 0.000 1.302 41 I CB 1.249 39.289 38.000 0.066 0.000 1.401 41 I HN 0.480 nan 8.210 nan 0.000 0.485 42 V N 4.541 124.474 119.914 0.030 0.000 2.403 42 V HA 0.080 4.200 4.120 0.000 0.000 0.239 42 V C 0.709 176.818 176.094 0.024 0.000 1.041 42 V CA 1.270 63.583 62.300 0.021 0.000 1.051 42 V CB 0.142 31.972 31.823 0.011 0.000 0.704 42 V HN 0.816 nan 8.190 nan 0.000 0.472 43 T N -1.086 113.484 114.554 0.028 0.000 2.868 43 T HA 0.557 4.907 4.350 0.000 0.000 0.306 43 T C -1.019 173.713 174.700 0.054 0.000 1.224 43 T CA -0.354 61.766 62.100 0.033 0.000 1.012 43 T CB 2.179 71.058 68.868 0.017 0.000 1.221 43 T HN 0.204 nan 8.240 nan 0.000 0.499 44 S N 0.587 116.334 115.700 0.078 0.000 2.548 44 S HA 0.781 5.251 4.470 0.000 0.000 0.276 44 S C -1.428 173.262 174.600 0.150 0.000 1.129 44 S CA -0.449 57.842 58.200 0.151 0.000 0.931 44 S CB 1.750 65.079 63.200 0.215 0.000 1.068 44 S HN 0.941 nan 8.310 nan 0.000 0.480 45 T N 4.297 118.924 114.554 0.122 0.000 3.237 45 T HA 0.632 4.982 4.350 0.000 0.000 0.319 45 T C -1.982 172.684 174.700 -0.056 0.000 1.037 45 T CA -0.298 61.853 62.100 0.084 0.000 1.048 45 T CB 0.136 69.001 68.868 -0.005 0.000 1.081 45 T HN 0.442 nan 8.240 nan 0.000 0.455 46 F N 3.471 123.430 119.950 0.014 0.000 2.529 46 F HA 0.505 5.032 4.527 0.000 0.000 0.320 46 F C 0.110 175.918 175.800 0.014 0.000 1.118 46 F CA -0.957 57.056 58.000 0.022 0.000 0.915 46 F CB 1.994 40.999 39.000 0.008 0.000 1.161 46 F HN 0.660 nan 8.300 nan 0.000 0.445 47 H N 2.037 121.112 119.070 0.008 0.000 2.469 47 H HA 0.586 5.142 4.556 0.000 0.000 0.342 47 H C -0.793 174.432 175.328 -0.172 0.000 1.115 47 H CA -1.032 54.916 56.048 -0.166 0.000 1.204 47 H CB 1.110 30.642 29.762 -0.384 0.000 1.492 47 H HN 0.534 nan 8.280 nan 0.000 0.499 48 R N 4.982 125.126 120.500 -0.593 0.000 2.215 48 R HA 0.267 4.607 4.340 0.000 0.000 0.336 48 R C -1.762 174.301 176.300 -0.396 0.000 0.996 48 R CA -0.322 55.597 56.100 -0.302 0.000 0.847 48 R CB -0.514 29.669 30.300 -0.195 0.000 1.127 48 R HN 0.340 nan 8.270 nan 0.000 0.465 49 F N 3.757 123.740 119.950 0.055 0.000 2.370 49 F HA 0.431 4.958 4.527 0.000 0.000 0.324 49 F C 0.294 176.123 175.800 0.048 0.000 1.116 49 F CA -0.392 57.682 58.000 0.123 0.000 1.123 49 F CB 0.938 40.048 39.000 0.183 0.000 1.238 49 F HN 0.237 nan 8.300 nan 0.000 0.536 50 L N 3.324 124.695 121.223 0.247 0.000 2.346 50 L HA 0.377 4.717 4.340 0.000 0.000 0.274 50 L C -1.301 175.554 176.870 -0.024 0.000 1.007 50 L CA -1.600 53.277 54.840 0.062 0.000 0.818 50 L CB 1.957 44.028 42.059 0.020 0.000 1.284 50 L HN 0.507 nan 8.230 nan 0.000 0.424 51 P HA -0.014 nan 4.420 nan 0.000 0.233 51 P C -0.839 176.286 177.300 -0.292 0.000 1.167 51 P CA 0.907 63.778 63.100 -0.381 0.000 0.770 51 P CB 0.162 31.479 31.700 -0.639 0.000 0.837 52 Y N -3.110 117.245 120.300 0.093 0.000 2.592 52 Y HA 0.618 5.168 4.550 0.000 0.000 0.334 52 Y C -0.223 175.756 175.900 0.131 0.000 1.136 52 Y CA -1.291 56.865 58.100 0.094 0.000 1.042 52 Y CB 1.256 39.753 38.460 0.062 0.000 1.325 52 Y HN 0.094 nan 8.280 nan 0.000 0.457 53 G N 0.273 109.289 108.800 0.360 0.000 2.453 53 G HA2 0.350 4.310 3.960 0.000 0.000 0.665 53 G HA3 0.350 4.310 3.960 0.000 0.000 0.665 53 G C -2.399 172.728 174.900 0.378 0.000 1.411 53 G CA -0.786 44.502 45.100 0.314 0.000 0.889 53 G HN 0.975 nan 8.290 nan 0.000 0.651 54 V N 0.984 121.094 119.914 0.326 0.000 2.623 54 V HA 0.771 4.891 4.120 0.000 0.000 0.304 54 V C 0.188 176.474 176.094 0.320 0.000 1.054 54 V CA -0.687 61.806 62.300 0.323 0.000 0.882 54 V CB 1.991 33.951 31.823 0.227 0.000 1.002 54 V HN 1.020 nan 8.190 nan 0.000 0.424 55 S N 2.242 118.155 115.700 0.356 0.000 2.501 55 S HA 0.923 5.393 4.470 0.000 0.000 0.301 55 S C 0.111 174.704 174.600 -0.012 0.000 1.096 55 S CA -0.306 58.026 58.200 0.219 0.000 1.063 55 S CB 1.856 65.278 63.200 0.370 0.000 1.042 55 S HN 1.189 nan 8.310 nan 0.000 0.494 56 G N 0.904 109.544 108.800 -0.268 0.000 2.742 56 G HA2 0.621 4.581 3.960 0.000 0.000 0.296 56 G HA3 0.621 4.581 3.960 0.000 0.000 0.296 56 G C -1.895 172.503 174.900 -0.836 0.000 1.436 56 G CA -0.448 44.008 45.100 -1.073 0.000 0.928 56 G HN 0.664 nan 8.290 nan 0.000 0.520 57 V N 0.460 119.810 119.914 -0.939 0.000 2.733 57 V HA 0.619 4.739 4.120 0.000 0.000 0.306 57 V C -0.610 175.347 176.094 -0.228 0.000 1.084 57 V CA -0.785 61.274 62.300 -0.402 0.000 0.905 57 V CB 1.996 33.676 31.823 -0.239 0.000 1.010 57 V HN 0.710 nan 8.190 nan 0.000 0.424 58 V N 4.565 124.440 119.914 -0.065 0.000 2.349 58 V HA 0.360 4.480 4.120 0.000 0.000 0.284 58 V C -0.100 175.997 176.094 0.004 0.000 1.014 58 V CA -0.659 61.666 62.300 0.042 0.000 0.826 58 V CB 1.675 33.571 31.823 0.122 0.000 1.009 58 V HN 0.636 nan 8.190 nan 0.000 0.431 59 V N 7.026 126.939 119.914 -0.002 0.000 2.508 59 V HA 0.381 4.501 4.120 0.000 0.000 0.281 59 V C 0.325 176.420 176.094 0.003 0.000 1.041 59 V CA 0.179 62.471 62.300 -0.013 0.000 1.016 59 V CB 0.661 32.475 31.823 -0.015 0.000 0.984 59 V HN 0.811 nan 8.190 nan 0.000 0.478 60 I N 2.649 123.216 120.570 -0.005 0.000 3.436 60 I HA 1.054 5.224 4.170 0.000 0.000 0.300 60 I C -0.009 176.106 176.117 -0.004 0.000 1.131 60 I CA -0.679 60.623 61.300 0.004 0.000 1.001 60 I CB 2.480 40.484 38.000 0.007 0.000 1.305 60 I HN 0.685 nan 8.210 nan 0.000 0.494 61 S N -0.953 114.746 115.700 -0.000 0.000 2.688 61 S HA 0.270 4.741 4.470 0.000 0.000 0.266 61 S C -0.863 173.736 174.600 -0.002 0.000 1.061 61 S CA -0.462 57.736 58.200 -0.004 0.000 0.844 61 S CB 0.368 63.566 63.200 -0.003 0.000 1.103 61 S HN 1.288 nan 8.310 nan 0.000 0.471 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 -0.004 0.000 0.976 62 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440