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 3iwb_1_B DATA FIRST_RESID 2 DATA SEQUENCE KSLGRHLVAE FYECDREVLD NVQLIEQEMK QAAYESGATI VTSTFHRFLP DATA SEQUENCE YGVSGVVVI 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 0.000 176.606 176.600 0.010 0.000 0.988 2 K CA 0.000 56.292 56.287 0.009 0.000 0.838 2 K CB 0.000 32.505 32.500 0.008 0.000 1.064 3 S N -1.399 114.308 115.700 0.012 0.000 2.535 3 S HA 0.435 4.905 4.470 -0.000 0.000 0.272 3 S C 0.587 175.195 174.600 0.013 0.000 1.149 3 S CA -1.012 57.196 58.200 0.013 0.000 0.888 3 S CB 0.982 64.192 63.200 0.018 0.000 1.110 3 S HN 0.003 nan 8.310 nan 0.000 0.463 4 L N 1.474 122.704 121.223 0.012 0.000 2.079 4 L HA 0.179 4.519 4.340 -0.000 0.000 0.210 4 L C 1.460 178.336 176.870 0.010 0.000 1.081 4 L CA 1.641 56.486 54.840 0.009 0.000 0.752 4 L CB -0.747 41.316 42.059 0.006 0.000 0.896 4 L HN 0.925 nan 8.230 nan 0.000 0.433 5 G N -0.889 107.921 108.800 0.016 0.000 2.694 5 G HA2 0.635 4.595 3.960 -0.000 0.000 0.290 5 G HA3 0.635 4.595 3.960 -0.000 0.000 0.290 5 G C -1.257 173.665 174.900 0.037 0.000 1.386 5 G CA -0.756 44.355 45.100 0.019 0.000 0.872 5 G HN -0.065 nan 8.290 nan 0.000 0.475 6 R N 0.284 120.810 120.500 0.044 0.000 2.439 6 R HA 0.373 4.713 4.340 -0.000 0.000 0.310 6 R C -1.325 175.044 176.300 0.115 0.000 0.955 6 R CA -0.783 55.357 56.100 0.066 0.000 0.853 6 R CB 2.144 32.472 30.300 0.047 0.000 1.171 6 R HN 0.734 nan 8.270 nan 0.000 0.449 7 H N 4.240 123.310 119.070 0.000 0.000 2.589 7 H HA 0.368 4.924 4.556 -0.000 0.000 0.335 7 H C -1.004 174.324 175.328 -0.001 0.000 1.019 7 H CA -0.778 55.268 56.048 -0.004 0.000 1.213 7 H CB 1.118 30.875 29.762 -0.008 0.000 1.472 7 H HN 0.364 nan 8.280 nan 0.000 0.508 8 L N 6.138 127.525 121.223 0.273 0.000 2.272 8 L HA 0.343 4.683 4.340 -0.000 0.000 0.289 8 L C -0.519 176.382 176.870 0.051 0.000 1.032 8 L CA -1.056 53.838 54.840 0.089 0.000 0.810 8 L CB 1.717 43.830 42.059 0.091 0.000 1.205 8 L HN 0.377 nan 8.230 nan 0.000 0.422 9 V N 3.062 122.914 119.914 -0.104 0.000 2.333 9 V HA 0.646 4.766 4.120 -0.000 0.000 0.274 9 V C 0.295 176.372 176.094 -0.029 0.000 1.028 9 V CA -0.328 61.912 62.300 -0.100 0.000 0.851 9 V CB 1.259 32.968 31.823 -0.189 0.000 1.000 9 V HN 0.862 nan 8.190 nan 0.000 0.456 10 A N 4.645 127.454 122.820 -0.018 0.000 2.355 10 A HA 0.839 5.159 4.320 -0.000 0.000 0.317 10 A C -0.502 177.066 177.584 -0.028 0.000 1.094 10 A CA -0.687 51.363 52.037 0.021 0.000 0.764 10 A CB 1.186 20.244 19.000 0.097 0.000 1.230 10 A HN 0.634 nan 8.150 nan 0.000 0.448 11 E N 2.069 122.265 120.200 -0.007 0.000 2.081 11 E HA 0.333 4.683 4.350 -0.000 0.000 0.276 11 E C -1.477 174.993 176.600 -0.216 0.000 0.950 11 E CA 0.193 56.457 56.400 -0.226 0.000 0.776 11 E CB 1.026 30.537 29.700 -0.315 0.000 1.094 11 E HN 0.559 nan 8.360 nan 0.000 0.402 12 F N 2.910 122.563 119.950 -0.494 0.000 2.404 12 F HA 0.318 4.845 4.527 -0.000 0.000 0.354 12 F C -0.182 175.382 175.800 -0.394 0.000 1.122 12 F CA -0.897 56.901 58.000 -0.338 0.000 1.080 12 F CB 0.877 39.790 39.000 -0.145 0.000 1.131 12 F HN 0.344 nan 8.300 nan 0.000 0.471 13 Y N 0.335 120.706 120.300 0.118 0.000 2.549 13 Y HA 0.265 4.815 4.550 -0.000 0.000 0.339 13 Y C 0.254 176.170 175.900 0.027 0.000 1.053 13 Y CA -1.813 56.325 58.100 0.063 0.000 1.105 13 Y CB 1.107 39.585 38.460 0.032 0.000 1.258 13 Y HN 0.587 nan 8.280 nan 0.000 0.478 14 E N -0.573 119.751 120.200 0.207 0.000 2.269 14 E HA -0.242 4.108 4.350 -0.000 0.000 0.223 14 E C -0.714 175.930 176.600 0.072 0.000 1.244 14 E CA 0.047 56.509 56.400 0.104 0.000 0.713 14 E CB -1.550 28.195 29.700 0.073 0.000 1.178 14 E HN 0.456 nan 8.360 nan 0.000 0.370 15 C N 0.614 119.965 119.300 0.085 0.000 2.553 15 C HA 0.121 4.581 4.460 -0.000 0.000 0.345 15 C C 1.155 176.174 174.990 0.049 0.000 1.369 15 C CA -0.690 58.372 59.018 0.074 0.000 2.447 15 C CB 0.441 28.249 27.740 0.114 0.000 2.358 15 C HN 0.424 nan 8.230 nan 0.000 0.676 16 D N 0.306 120.732 120.400 0.043 0.000 2.338 16 D HA 0.054 4.694 4.640 -0.000 0.000 0.255 16 D C 1.107 177.423 176.300 0.027 0.000 1.237 16 D CA 0.088 54.104 54.000 0.028 0.000 0.883 16 D CB 0.435 41.250 40.800 0.025 0.000 1.087 16 D HN 0.425 nan 8.370 nan 0.000 0.485 17 R N 2.722 123.230 120.500 0.013 0.000 2.152 17 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 17 R C 1.382 177.684 176.300 0.003 0.000 1.117 17 R CA 0.728 56.828 56.100 -0.000 0.000 0.981 17 R CB 0.252 30.534 30.300 -0.030 0.000 0.870 17 R HN 0.498 nan 8.270 nan 0.000 0.451 18 E N 0.538 120.743 120.200 0.009 0.000 2.046 18 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 18 E C 2.255 178.870 176.600 0.024 0.000 0.982 18 E CA 0.889 57.298 56.400 0.016 0.000 0.800 18 E CB -0.359 29.350 29.700 0.014 0.000 0.756 18 E HN 0.096 nan 8.360 nan 0.000 0.449 19 V N 2.088 122.016 119.914 0.024 0.000 2.287 19 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 19 V C 2.561 178.676 176.094 0.034 0.000 1.053 19 V CA 1.436 63.751 62.300 0.025 0.000 1.027 19 V CB -0.635 31.205 31.823 0.028 0.000 0.646 19 V HN 0.220 nan 8.190 nan 0.000 0.447 20 L N -0.032 121.217 121.223 0.042 0.000 2.187 20 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 20 L C 1.788 178.699 176.870 0.068 0.000 1.100 20 L CA 1.680 56.553 54.840 0.054 0.000 0.765 20 L CB -0.443 41.648 42.059 0.052 0.000 0.904 20 L HN 0.406 nan 8.230 nan 0.000 0.437 21 D N -0.729 119.710 120.400 0.065 0.000 2.424 21 D HA -0.008 4.632 4.640 -0.000 0.000 0.220 21 D C 0.312 176.657 176.300 0.075 0.000 1.150 21 D CA 0.001 54.057 54.000 0.093 0.000 0.831 21 D CB 0.153 41.022 40.800 0.115 0.000 0.981 21 D HN -0.022 nan 8.370 nan 0.000 0.500 22 N N 0.794 119.523 118.700 0.049 0.000 2.609 22 N HA 0.020 4.760 4.740 -0.000 0.000 0.234 22 N C 0.954 176.471 175.510 0.011 0.000 1.001 22 N CA -0.161 52.905 53.050 0.027 0.000 0.926 22 N CB 1.412 39.906 38.487 0.010 0.000 1.130 22 N HN -0.066 nan 8.380 nan 0.000 0.510 23 V N 3.765 123.692 119.914 0.022 0.000 2.407 23 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 23 V C 2.251 178.294 176.094 -0.084 0.000 1.055 23 V CA 2.038 64.344 62.300 0.011 0.000 1.049 23 V CB -0.183 31.672 31.823 0.053 0.000 0.662 23 V HN 0.727 nan 8.190 nan 0.000 0.455 24 Q N -1.229 118.527 119.800 -0.073 0.000 2.172 24 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 24 Q C 2.111 178.025 176.000 -0.143 0.000 0.964 24 Q CA 1.643 57.378 55.803 -0.113 0.000 0.855 24 Q CB -0.025 28.675 28.738 -0.063 0.000 0.918 24 Q HN 0.594 nan 8.270 nan 0.000 0.444 25 L N 0.489 121.651 121.223 -0.102 0.000 2.095 25 L HA -0.108 4.232 4.340 -0.000 0.000 0.204 25 L C 1.956 178.743 176.870 -0.138 0.000 1.080 25 L CA 1.218 56.002 54.840 -0.093 0.000 0.759 25 L CB -0.444 41.588 42.059 -0.046 0.000 0.914 25 L HN 0.248 nan 8.230 nan 0.000 0.439 26 I N -0.013 120.469 120.570 -0.147 0.000 2.163 26 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 26 I C 2.516 178.386 176.117 -0.413 0.000 1.085 26 I CA 1.576 62.775 61.300 -0.167 0.000 1.347 26 I CB -1.167 36.798 38.000 -0.059 0.000 1.044 26 I HN 0.495 nan 8.210 nan 0.000 0.408 27 E N 0.714 120.472 120.200 -0.737 0.000 2.077 27 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 27 E C 2.246 178.518 176.600 -0.546 0.000 0.989 27 E CA 1.313 56.993 56.400 -1.200 0.000 0.800 27 E CB -0.072 28.976 29.700 -1.087 0.000 0.746 27 E HN 0.505 nan 8.360 nan 0.000 0.452 28 Q N 0.047 119.651 119.800 -0.327 0.000 2.061 28 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 28 Q C 1.917 177.819 176.000 -0.164 0.000 0.984 28 Q CA 1.692 57.385 55.803 -0.183 0.000 0.846 28 Q CB 0.048 28.720 28.738 -0.110 0.000 0.902 28 Q HN 0.260 nan 8.270 nan 0.000 0.421 29 E N 0.022 120.131 120.200 -0.151 0.000 2.072 29 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 29 E C 2.089 178.616 176.600 -0.122 0.000 0.985 29 E CA 0.866 57.205 56.400 -0.102 0.000 0.801 29 E CB -0.174 29.492 29.700 -0.057 0.000 0.750 29 E HN 0.461 nan 8.360 nan 0.000 0.452 30 M N 0.824 120.339 119.600 -0.142 0.000 2.117 30 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 30 M C 2.059 178.259 176.300 -0.166 0.000 1.065 30 M CA 1.357 56.611 55.300 -0.077 0.000 1.114 30 M CB -0.753 31.907 32.600 0.101 0.000 1.361 30 M HN 0.006 nan 8.290 nan 0.000 0.408 31 K N -0.292 119.951 120.400 -0.261 0.000 2.147 31 K HA -0.216 4.104 4.320 -0.000 0.000 0.205 31 K C 2.073 178.117 176.600 -0.927 0.000 1.049 31 K CA 1.245 57.246 56.287 -0.475 0.000 0.936 31 K CB -0.108 32.175 32.500 -0.361 0.000 0.722 31 K HN 0.183 nan 8.250 nan 0.000 0.446 32 Q N 0.913 120.401 119.800 -0.521 0.000 2.046 32 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 32 Q C 1.853 177.730 176.000 -0.204 0.000 0.975 32 Q CA 1.851 57.462 55.803 -0.320 0.000 0.836 32 Q CB -0.288 28.428 28.738 -0.037 0.000 0.896 32 Q HN 0.260 nan 8.270 nan 0.000 0.428 33 A N 0.489 123.219 122.820 -0.150 0.000 1.940 33 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 33 A C 2.295 179.834 177.584 -0.075 0.000 1.176 33 A CA 2.026 54.023 52.037 -0.066 0.000 0.631 33 A CB -1.215 17.759 19.000 -0.042 0.000 0.814 33 A HN 0.548 nan 8.150 nan 0.000 0.446 34 A N -1.027 121.688 122.820 -0.175 0.000 1.877 34 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 34 A C 2.069 179.651 177.584 -0.004 0.000 1.186 34 A CA 1.616 53.582 52.037 -0.118 0.000 0.620 34 A CB -0.810 18.081 19.000 -0.181 0.000 0.822 34 A HN 0.560 nan 8.150 nan 0.000 0.443 35 Y N 0.584 120.891 120.300 0.012 0.000 2.128 35 Y HA -0.161 4.389 4.550 0.000 0.000 0.284 35 Y C 2.487 178.393 175.900 0.011 0.000 1.154 35 Y CA 1.016 59.121 58.100 0.009 0.000 1.149 35 Y CB -0.905 37.559 38.460 0.006 0.000 0.976 35 Y HN 0.314 nan 8.280 nan 0.000 0.505 36 E N -0.060 120.238 120.200 0.163 0.000 2.160 36 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 36 E C 2.288 178.929 176.600 0.070 0.000 0.991 36 E CA 1.490 57.949 56.400 0.098 0.000 0.810 36 E CB -0.506 29.236 29.700 0.069 0.000 0.742 36 E HN 0.543 nan 8.360 nan 0.000 0.466 37 S N -1.148 114.588 115.700 0.061 0.000 2.496 37 S HA 0.112 4.582 4.470 -0.000 0.000 0.224 37 S C 1.688 176.318 174.600 0.051 0.000 0.996 37 S CA 1.086 59.314 58.200 0.047 0.000 0.927 37 S CB 0.365 63.584 63.200 0.032 0.000 0.774 37 S HN 0.323 nan 8.310 nan 0.000 0.524 38 G N 0.923 109.766 108.800 0.072 0.000 2.234 38 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.235 38 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.235 38 G C 0.371 175.309 174.900 0.065 0.000 0.997 38 G CA -0.049 45.090 45.100 0.064 0.000 0.623 38 G HN 1.428 nan 8.290 nan 0.000 0.514 39 A N 0.826 123.681 122.820 0.058 0.000 2.565 39 A HA 0.505 4.825 4.320 -0.000 0.000 0.237 39 A C 1.021 178.647 177.584 0.069 0.000 1.053 39 A CA 1.786 53.851 52.037 0.047 0.000 0.755 39 A CB 0.089 19.105 19.000 0.025 0.000 0.980 39 A HN 1.913 nan 8.150 nan 0.000 0.506 40 T N 2.811 117.395 114.554 0.050 0.000 2.727 40 T HA 0.492 4.842 4.350 -0.000 0.000 0.298 40 T C -0.035 174.693 174.700 0.047 0.000 0.942 40 T CA -0.499 61.633 62.100 0.054 0.000 0.997 40 T CB -0.576 68.313 68.868 0.035 0.000 0.917 40 T HN 0.389 nan 8.240 nan 0.000 0.487 41 I N 5.273 125.883 120.570 0.067 0.000 2.598 41 I HA 0.040 4.210 4.170 -0.000 0.000 0.284 41 I C 1.329 177.470 176.117 0.040 0.000 1.140 41 I CA -0.323 61.009 61.300 0.053 0.000 1.420 41 I CB 1.108 39.157 38.000 0.080 0.000 1.387 41 I HN 0.525 nan 8.210 nan 0.000 0.553 42 V N 3.969 123.896 119.914 0.023 0.000 2.492 42 V HA 0.044 4.164 4.120 -0.000 0.000 0.241 42 V C 0.779 176.883 176.094 0.017 0.000 1.041 42 V CA 1.150 63.459 62.300 0.016 0.000 1.057 42 V CB 0.320 32.145 31.823 0.003 0.000 0.711 42 V HN 0.878 nan 8.190 nan 0.000 0.468 43 T N -1.556 113.007 114.554 0.014 0.000 2.830 43 T HA 0.487 4.837 4.350 -0.000 0.000 0.322 43 T C -1.618 173.094 174.700 0.019 0.000 1.501 43 T CA -0.088 62.023 62.100 0.017 0.000 1.036 43 T CB 1.875 70.746 68.868 0.005 0.000 1.379 43 T HN 0.189 nan 8.240 nan 0.000 0.493 44 S N 1.344 117.068 115.700 0.040 0.000 2.575 44 S HA 0.741 5.211 4.470 -0.000 0.000 0.278 44 S C -1.301 173.332 174.600 0.056 0.000 1.139 44 S CA -0.300 57.947 58.200 0.078 0.000 0.954 44 S CB 1.786 65.103 63.200 0.195 0.000 1.054 44 S HN 0.961 nan 8.310 nan 0.000 0.483 45 T N 4.413 118.902 114.554 -0.108 0.000 2.991 45 T HA 0.701 5.051 4.350 -0.000 0.000 0.303 45 T C -1.873 172.488 174.700 -0.566 0.000 1.015 45 T CA -0.289 61.705 62.100 -0.176 0.000 1.007 45 T CB 0.264 69.071 68.868 -0.102 0.000 1.034 45 T HN 0.449 nan 8.240 nan 0.000 0.446 46 F N 3.854 123.552 119.950 -0.420 0.000 2.551 46 F HA 0.611 5.138 4.527 0.000 0.000 0.316 46 F C 0.410 175.792 175.800 -0.697 0.000 1.089 46 F CA -0.915 56.832 58.000 -0.421 0.000 0.915 46 F CB 1.992 40.880 39.000 -0.187 0.000 1.186 46 F HN 0.507 nan 8.300 nan 0.000 0.456 47 H N 1.021 120.179 119.070 0.146 0.000 2.637 47 H HA 0.436 4.992 4.556 0.000 0.000 0.363 47 H C -1.081 174.332 175.328 0.143 0.000 1.131 47 H CA -1.041 55.075 56.048 0.115 0.000 1.183 47 H CB 2.529 32.326 29.762 0.058 0.000 1.637 47 H HN 0.451 nan 8.280 nan 0.000 0.531 48 R N 2.400 123.044 120.500 0.240 0.000 2.239 48 R HA 0.231 4.571 4.340 -0.000 0.000 0.332 48 R C -1.426 175.015 176.300 0.235 0.000 0.988 48 R CA -0.504 55.713 56.100 0.195 0.000 0.859 48 R CB -0.068 30.304 30.300 0.120 0.000 1.148 48 R HN 0.322 nan 8.270 nan 0.000 0.482 49 F N 4.788 124.784 119.950 0.076 0.000 2.377 49 F HA 0.495 5.022 4.527 -0.000 0.000 0.328 49 F C -1.042 174.766 175.800 0.013 0.000 1.094 49 F CA -1.006 57.020 58.000 0.042 0.000 1.093 49 F CB 0.833 39.859 39.000 0.043 0.000 1.214 49 F HN 0.397 nan 8.300 nan 0.000 0.518 50 L N 6.761 127.459 121.223 -0.876 0.000 2.334 50 L HA 0.418 4.758 4.340 -0.000 0.000 0.273 50 L C -1.441 174.814 176.870 -1.026 0.000 1.013 50 L CA -1.725 52.672 54.840 -0.739 0.000 0.816 50 L CB 1.962 43.756 42.059 -0.441 0.000 1.278 50 L HN 0.524 nan 8.230 nan 0.000 0.431 51 P HA -0.022 nan 4.420 nan 0.000 0.227 51 P C -0.669 176.176 177.300 -0.758 0.000 1.161 51 P CA 1.058 63.713 63.100 -0.741 0.000 0.788 51 P CB 0.356 31.505 31.700 -0.918 0.000 0.822 52 Y N -0.716 119.519 120.300 -0.108 0.000 2.581 52 Y HA 0.611 5.161 4.550 -0.000 0.000 0.345 52 Y C 0.686 176.657 175.900 0.119 0.000 1.036 52 Y CA -0.683 57.423 58.100 0.009 0.000 1.042 52 Y CB 1.680 40.158 38.460 0.031 0.000 1.289 52 Y HN 0.104 nan 8.280 nan 0.000 0.471 53 G N -0.099 108.887 108.800 0.310 0.000 2.640 53 G HA2 0.292 4.252 3.960 -0.000 0.000 0.686 53 G HA3 0.292 4.252 3.960 -0.000 0.000 0.686 53 G C -2.395 172.651 174.900 0.244 0.000 1.229 53 G CA -0.954 44.314 45.100 0.280 0.000 0.796 53 G HN 0.734 nan 8.290 nan 0.000 0.654 54 V N 1.040 121.067 119.914 0.188 0.000 2.668 54 V HA 0.756 4.876 4.120 -0.000 0.000 0.304 54 V C 0.147 176.330 176.094 0.148 0.000 1.071 54 V CA -0.645 61.764 62.300 0.182 0.000 0.894 54 V CB 2.125 34.047 31.823 0.165 0.000 1.008 54 V HN 1.099 nan 8.190 nan 0.000 0.425 55 S N 2.397 118.186 115.700 0.148 0.000 2.473 55 S HA 0.898 5.368 4.470 -0.000 0.000 0.307 55 S C 0.103 174.700 174.600 -0.006 0.000 1.094 55 S CA -0.331 57.909 58.200 0.067 0.000 1.070 55 S CB 1.756 64.981 63.200 0.041 0.000 1.019 55 S HN 1.177 nan 8.310 nan 0.000 0.480 56 G N 0.764 109.445 108.800 -0.199 0.000 2.733 56 G HA2 0.641 4.601 3.960 -0.000 0.000 0.297 56 G HA3 0.641 4.601 3.960 -0.000 0.000 0.297 56 G C -1.873 172.535 174.900 -0.820 0.000 1.422 56 G CA -0.538 43.990 45.100 -0.952 0.000 0.942 56 G HN 0.748 nan 8.290 nan 0.000 0.510 57 V N 1.198 120.509 119.914 -1.004 0.000 2.808 57 V HA 0.767 4.887 4.120 -0.000 0.000 0.308 57 V C -1.338 174.547 176.094 -0.347 0.000 1.099 57 V CA -0.622 61.397 62.300 -0.468 0.000 0.920 57 V CB 2.087 33.747 31.823 -0.271 0.000 1.014 57 V HN 0.760 nan 8.190 nan 0.000 0.425 58 V N 6.833 126.664 119.914 -0.139 0.000 2.378 58 V HA 0.456 4.576 4.120 -0.000 0.000 0.288 58 V C -0.104 175.959 176.094 -0.052 0.000 1.016 58 V CA -0.642 61.637 62.300 -0.036 0.000 0.840 58 V CB 1.645 33.487 31.823 0.032 0.000 0.994 58 V HN 0.711 nan 8.190 nan 0.000 0.431 59 V N 7.074 126.961 119.914 -0.044 0.000 2.455 59 V HA 0.436 4.556 4.120 -0.000 0.000 0.273 59 V C 0.252 176.332 176.094 -0.023 0.000 1.045 59 V CA 0.013 62.288 62.300 -0.042 0.000 0.976 59 V CB 0.809 32.610 31.823 -0.037 0.000 0.993 59 V HN 0.807 nan 8.190 nan 0.000 0.475 60 I N 0.000 120.553 120.570 -0.028 0.000 0.000 60 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 60 I CA 0.000 61.292 61.300 -0.014 0.000 0.000 60 I CB 0.000 37.991 38.000 -0.015 0.000 0.000 60 I HN 0.000 nan 8.210 nan 0.000 0.000