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 3mrz_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MKLSEVRKQL EEARKLSPVE LEKLVREKKR ELMELRFQAS IGQLSQNHKI DATA SEQUENCE RDLKRQIARL LT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 1.521 121.928 120.400 0.011 0.000 2.442 2 K HA 0.015 4.335 4.320 0.000 0.000 0.199 2 K C 1.698 178.305 176.600 0.011 0.000 1.044 2 K CA 1.077 57.372 56.287 0.013 0.000 0.941 2 K CB -0.538 31.973 32.500 0.020 0.000 0.759 2 K HN 0.490 nan 8.250 nan 0.000 0.472 3 L N 0.064 121.293 121.223 0.010 0.000 1.988 3 L HA -0.228 4.112 4.340 0.000 0.000 0.207 3 L C 1.750 178.623 176.870 0.006 0.000 1.071 3 L CA 1.498 56.343 54.840 0.008 0.000 0.744 3 L CB -0.313 41.751 42.059 0.007 0.000 0.893 3 L HN 0.129 nan 8.230 nan 0.000 0.433 4 S N -0.241 115.463 115.700 0.006 0.000 2.419 4 S HA -0.214 4.256 4.470 0.000 0.000 0.235 4 S C 1.517 176.120 174.600 0.005 0.000 1.019 4 S CA 1.538 59.740 58.200 0.005 0.000 0.982 4 S CB -0.372 62.830 63.200 0.004 0.000 0.789 4 S HN 0.514 nan 8.310 nan 0.000 0.490 5 E N 0.755 120.958 120.200 0.006 0.000 2.001 5 E HA -0.087 4.263 4.350 0.000 0.000 0.193 5 E C 2.167 178.771 176.600 0.005 0.000 0.994 5 E CA 1.317 57.721 56.400 0.006 0.000 0.815 5 E CB -0.381 29.324 29.700 0.007 0.000 0.770 5 E HN 0.244 nan 8.360 nan 0.000 0.453 6 V N 1.600 121.518 119.914 0.006 0.000 2.469 6 V HA -0.254 3.866 4.120 0.000 0.000 0.251 6 V C 2.364 178.461 176.094 0.004 0.000 1.064 6 V CA 1.845 64.148 62.300 0.005 0.000 1.066 6 V CB -0.597 31.229 31.823 0.006 0.000 0.667 6 V HN 0.163 nan 8.190 nan 0.000 0.461 7 R N 1.359 121.861 120.500 0.004 0.000 2.097 7 R HA -0.190 4.150 4.340 0.000 0.000 0.236 7 R C 2.219 178.520 176.300 0.003 0.000 1.135 7 R CA 1.966 58.068 56.100 0.003 0.000 0.934 7 R CB -0.626 29.676 30.300 0.003 0.000 0.846 7 R HN 0.475 nan 8.270 nan 0.000 0.431 8 K N 0.153 120.555 120.400 0.003 0.000 2.152 8 K HA -0.193 4.128 4.320 0.000 0.000 0.206 8 K C 2.179 178.780 176.600 0.002 0.000 1.048 8 K CA 1.824 58.112 56.287 0.002 0.000 0.933 8 K CB -0.125 32.376 32.500 0.002 0.000 0.721 8 K HN 0.439 nan 8.250 nan 0.000 0.447 9 Q N 0.483 120.285 119.800 0.002 0.000 2.291 9 Q HA -0.088 4.252 4.340 0.000 0.000 0.206 9 Q C 1.961 177.962 176.000 0.001 0.000 0.976 9 Q CA 0.870 56.673 55.803 0.002 0.000 0.875 9 Q CB -0.056 28.683 28.738 0.002 0.000 0.927 9 Q HN 0.369 nan 8.270 nan 0.000 0.450 10 L N -0.314 120.910 121.223 0.001 0.000 2.127 10 L HA -0.060 4.280 4.340 0.000 0.000 0.203 10 L C 1.765 178.635 176.870 0.001 0.000 1.080 10 L CA 0.684 55.524 54.840 0.001 0.000 0.768 10 L CB -0.217 41.842 42.059 0.001 0.000 0.924 10 L HN 0.067 nan 8.230 nan 0.000 0.444 11 E N 0.336 120.536 120.200 0.001 0.000 2.268 11 E HA -0.209 4.141 4.350 0.000 0.000 0.195 11 E C 1.952 178.552 176.600 0.000 0.000 0.995 11 E CA 0.673 57.073 56.400 0.001 0.000 0.836 11 E CB -0.032 29.668 29.700 0.001 0.000 0.763 11 E HN 0.390 nan 8.360 nan 0.000 0.491 12 E N 0.173 120.374 120.200 0.000 0.000 2.216 12 E HA -0.024 4.326 4.350 0.000 0.000 0.192 12 E C 0.904 177.504 176.600 -0.000 0.000 0.988 12 E CA 0.571 56.971 56.400 0.000 0.000 0.834 12 E CB 0.007 29.707 29.700 0.000 0.000 0.772 12 E HN 0.191 nan 8.360 nan 0.000 0.479 13 A N 1.205 124.025 122.820 -0.000 0.000 2.233 13 A HA 0.028 4.348 4.320 0.000 0.000 0.230 13 A C 1.020 178.604 177.584 -0.001 0.000 1.347 13 A CA 0.050 52.087 52.037 -0.001 0.000 1.087 13 A CB -0.453 18.546 19.000 -0.001 0.000 0.871 13 A HN 0.131 nan 8.150 nan 0.000 0.519 14 R N -0.597 119.902 120.500 -0.001 0.000 2.546 14 R HA 0.108 4.448 4.340 0.000 0.000 0.320 14 R C 0.933 177.232 176.300 -0.001 0.000 1.021 14 R CA -0.379 55.721 56.100 -0.001 0.000 1.088 14 R CB 0.303 30.603 30.300 -0.000 0.000 1.278 14 R HN 0.275 nan 8.270 nan 0.000 0.557 15 K N 0.693 121.092 120.400 -0.001 0.000 1.964 15 K HA -0.035 4.285 4.320 0.000 0.000 0.218 15 K C 0.858 177.457 176.600 -0.001 0.000 1.043 15 K CA 1.074 57.360 56.287 -0.001 0.000 0.966 15 K CB -0.110 32.389 32.500 -0.001 0.000 0.739 15 K HN 0.023 nan 8.250 nan 0.000 0.443 16 L N 1.185 122.407 121.223 -0.002 0.000 2.282 16 L HA 0.207 4.547 4.340 0.000 0.000 0.288 16 L C 1.334 178.203 176.870 -0.002 0.000 1.033 16 L CA 0.244 55.083 54.840 -0.002 0.000 0.807 16 L CB 1.216 43.274 42.059 -0.002 0.000 1.209 16 L HN 0.183 nan 8.230 nan 0.000 0.423 17 S N 4.078 119.777 115.700 -0.001 0.000 2.432 17 S HA 0.151 4.621 4.470 0.000 0.000 0.203 17 S C -0.981 173.619 174.600 -0.001 0.000 0.987 17 S CA 0.353 58.552 58.200 -0.001 0.000 0.908 17 S CB -0.265 62.934 63.200 -0.001 0.000 0.883 17 S HN 0.507 nan 8.310 nan 0.000 0.577 18 P HA -0.020 nan 4.420 nan 0.000 0.218 18 P C 1.411 178.710 177.300 -0.002 0.000 1.148 18 P CA 0.843 63.942 63.100 -0.001 0.000 0.822 18 P CB -0.102 31.597 31.700 -0.001 0.000 0.784 19 V N 0.366 120.278 119.914 -0.002 0.000 2.270 19 V HA -0.196 3.924 4.120 0.000 0.000 0.245 19 V C 2.321 178.413 176.094 -0.003 0.000 1.043 19 V CA 1.726 64.024 62.300 -0.003 0.000 1.014 19 V CB -1.151 30.670 31.823 -0.003 0.000 0.645 19 V HN 0.133 nan 8.190 nan 0.000 0.447 20 E N -0.002 120.196 120.200 -0.003 0.000 2.204 20 E HA -0.181 4.169 4.350 0.000 0.000 0.194 20 E C 2.125 178.723 176.600 -0.003 0.000 0.989 20 E CA 1.047 57.444 56.400 -0.003 0.000 0.824 20 E CB -0.172 29.526 29.700 -0.003 0.000 0.756 20 E HN 0.586 nan 8.360 nan 0.000 0.477 21 L N 1.433 122.654 121.223 -0.003 0.000 1.955 21 L HA -0.261 4.079 4.340 0.000 0.000 0.213 21 L C 2.133 179.001 176.870 -0.003 0.000 1.072 21 L CA 1.836 56.675 54.840 -0.003 0.000 0.755 21 L CB -0.130 41.928 42.059 -0.002 0.000 0.888 21 L HN -0.002 nan 8.230 nan 0.000 0.432 22 E N -0.158 120.040 120.200 -0.003 0.000 2.085 22 E HA -0.258 4.092 4.350 0.000 0.000 0.194 22 E C 2.161 178.758 176.600 -0.006 0.000 0.994 22 E CA 1.683 58.081 56.400 -0.004 0.000 0.801 22 E CB -0.081 29.617 29.700 -0.004 0.000 0.743 22 E HN 0.472 nan 8.360 nan 0.000 0.453 23 K N 0.660 121.057 120.400 -0.006 0.000 2.001 23 K HA -0.173 4.147 4.320 0.000 0.000 0.214 23 K C 2.296 178.891 176.600 -0.008 0.000 1.050 23 K CA 1.220 57.502 56.287 -0.007 0.000 0.934 23 K CB -0.350 32.146 32.500 -0.007 0.000 0.718 23 K HN 0.116 nan 8.250 nan 0.000 0.443 24 L N 0.999 122.218 121.223 -0.007 0.000 2.083 24 L HA -0.187 4.153 4.340 0.000 0.000 0.209 24 L C 2.206 179.071 176.870 -0.007 0.000 1.083 24 L CA 0.910 55.746 54.840 -0.007 0.000 0.752 24 L CB -0.050 42.006 42.059 -0.005 0.000 0.899 24 L HN 0.022 nan 8.230 nan 0.000 0.433 25 V N -0.150 119.760 119.914 -0.006 0.000 2.307 25 V HA -0.288 3.832 4.120 0.000 0.000 0.245 25 V C 2.556 178.645 176.094 -0.008 0.000 1.045 25 V CA 1.887 64.183 62.300 -0.006 0.000 1.024 25 V CB -0.622 31.199 31.823 -0.004 0.000 0.651 25 V HN 0.448 nan 8.190 nan 0.000 0.449 26 R N -0.091 120.403 120.500 -0.009 0.000 2.117 26 R HA -0.219 4.121 4.340 0.000 0.000 0.243 26 R C 2.283 178.573 176.300 -0.017 0.000 1.143 26 R CA 1.972 58.065 56.100 -0.012 0.000 0.968 26 R CB -0.347 29.946 30.300 -0.013 0.000 0.863 26 R HN 0.659 nan 8.270 nan 0.000 0.444 27 E N 0.398 120.589 120.200 -0.016 0.000 2.017 27 E HA -0.163 4.187 4.350 0.000 0.000 0.193 27 E C 1.929 178.518 176.600 -0.019 0.000 0.997 27 E CA 0.912 57.301 56.400 -0.019 0.000 0.804 27 E CB 0.031 29.721 29.700 -0.016 0.000 0.757 27 E HN 0.128 nan 8.360 nan 0.000 0.448 28 K N 1.067 121.458 120.400 -0.015 0.000 2.147 28 K HA -0.098 4.222 4.320 0.000 0.000 0.205 28 K C 1.916 178.508 176.600 -0.014 0.000 1.049 28 K CA 0.770 57.048 56.287 -0.014 0.000 0.936 28 K CB -0.142 32.352 32.500 -0.010 0.000 0.722 28 K HN 0.017 nan 8.250 nan 0.000 0.446 29 K N 0.850 121.242 120.400 -0.013 0.000 2.026 29 K HA -0.151 4.169 4.320 0.000 0.000 0.208 29 K C 2.179 178.767 176.600 -0.019 0.000 1.048 29 K CA 0.999 57.279 56.287 -0.011 0.000 0.929 29 K CB -0.264 32.230 32.500 -0.010 0.000 0.713 29 K HN 0.190 nan 8.250 nan 0.000 0.439 30 R N 1.620 122.102 120.500 -0.030 0.000 2.083 30 R HA -0.160 4.180 4.340 0.000 0.000 0.237 30 R C 1.896 178.166 176.300 -0.050 0.000 1.137 30 R CA 1.802 57.872 56.100 -0.050 0.000 0.951 30 R CB -0.092 30.175 30.300 -0.055 0.000 0.851 30 R HN 0.262 nan 8.270 nan 0.000 0.434 31 E N 0.701 120.880 120.200 -0.035 0.000 2.118 31 E HA -0.234 4.116 4.350 0.000 0.000 0.195 31 E C 2.143 178.733 176.600 -0.018 0.000 0.992 31 E CA 1.326 57.709 56.400 -0.029 0.000 0.804 31 E CB -0.201 29.485 29.700 -0.024 0.000 0.741 31 E HN 0.388 nan 8.360 nan 0.000 0.458 32 L N 0.673 121.889 121.223 -0.011 0.000 2.017 32 L HA -0.194 4.146 4.340 0.000 0.000 0.208 32 L C 2.590 179.476 176.870 0.027 0.000 1.073 32 L CA 1.114 55.956 54.840 0.003 0.000 0.745 32 L CB -0.117 41.944 42.059 0.005 0.000 0.894 32 L HN 0.258 nan 8.230 nan 0.000 0.432 33 M N -0.508 119.105 119.600 0.021 0.000 2.067 33 M HA -0.280 4.201 4.480 0.000 0.000 0.260 33 M C 2.080 178.425 176.300 0.075 0.000 1.069 33 M CA 2.177 57.514 55.300 0.063 0.000 1.117 33 M CB -0.173 32.420 32.600 -0.011 0.000 1.334 33 M HN 0.204 nan 8.290 nan 0.000 0.407 34 E N 0.625 120.802 120.200 -0.038 0.000 2.171 34 E HA -0.222 4.128 4.350 0.000 0.000 0.197 34 E C 1.821 178.464 176.600 0.072 0.000 0.997 34 E CA 1.431 57.810 56.400 -0.034 0.000 0.810 34 E CB -0.418 29.245 29.700 -0.061 0.000 0.738 34 E HN 0.631 nan 8.360 nan 0.000 0.467 35 L N 0.334 121.591 121.223 0.057 0.000 1.982 35 L HA -0.159 4.181 4.340 0.000 0.000 0.206 35 L C 2.644 179.562 176.870 0.080 0.000 1.078 35 L CA 1.913 56.782 54.840 0.048 0.000 0.749 35 L CB -0.385 41.682 42.059 0.014 0.000 0.894 35 L HN 0.204 nan 8.230 nan 0.000 0.436 36 R N -1.336 119.218 120.500 0.091 0.000 2.152 36 R HA -0.216 4.124 4.340 0.000 0.000 0.232 36 R C 2.129 178.487 176.300 0.097 0.000 1.117 36 R CA 1.554 57.699 56.100 0.075 0.000 0.981 36 R CB -1.000 29.337 30.300 0.061 0.000 0.870 36 R HN 0.201 nan 8.270 nan 0.000 0.451 37 F N 2.138 122.082 119.950 -0.010 0.000 2.095 37 F HA -0.132 4.394 4.527 -0.000 0.000 0.298 37 F C 2.400 178.196 175.800 -0.007 0.000 1.104 37 F CA 1.862 59.857 58.000 -0.008 0.000 1.232 37 F CB -0.066 38.930 39.000 -0.008 0.000 0.987 37 F HN 0.045 nan 8.300 nan 0.000 0.475 38 Q N -1.077 118.831 119.800 0.182 0.000 2.389 38 Q HA 0.031 4.371 4.340 0.000 0.000 0.204 38 Q C 2.273 178.297 176.000 0.041 0.000 0.944 38 Q CA 0.726 56.585 55.803 0.093 0.000 0.908 38 Q CB -0.176 28.609 28.738 0.078 0.000 1.002 38 Q HN 0.420 nan 8.270 nan 0.000 0.493 39 A N 1.148 123.989 122.820 0.034 0.000 1.929 39 A HA -0.158 4.162 4.320 0.000 0.000 0.216 39 A C 2.269 179.848 177.584 -0.008 0.000 1.176 39 A CA 1.560 53.604 52.037 0.011 0.000 0.628 39 A CB -0.422 18.585 19.000 0.011 0.000 0.816 39 A HN 0.408 nan 8.150 nan 0.000 0.444 40 S N 0.835 116.517 115.700 -0.030 0.000 2.402 40 S HA -0.135 4.335 4.470 0.000 0.000 0.229 40 S C 1.847 176.419 174.600 -0.047 0.000 1.021 40 S CA 1.139 59.306 58.200 -0.056 0.000 0.974 40 S CB -0.931 62.202 63.200 -0.111 0.000 0.800 40 S HN 0.872 nan 8.310 nan 0.000 0.484 41 I N -1.079 119.468 120.570 -0.037 0.000 3.001 41 I HA 0.308 4.478 4.170 0.000 0.000 0.268 41 I C 1.862 177.973 176.117 -0.011 0.000 1.267 41 I CA 0.779 62.064 61.300 -0.024 0.000 1.472 41 I CB -0.893 37.102 38.000 -0.008 0.000 1.089 41 I HN 0.451 nan 8.210 nan 0.000 0.468 42 G N 1.641 110.437 108.800 -0.007 0.000 3.909 42 G HA2 -0.357 3.603 3.960 0.000 0.000 0.218 42 G HA3 -0.357 3.603 3.960 0.000 0.000 0.218 42 G C 0.717 175.620 174.900 0.005 0.000 1.404 42 G CA 0.341 45.440 45.100 -0.002 0.000 0.905 42 G HN 0.558 nan 8.290 nan 0.000 0.589 43 Q N 0.550 120.354 119.800 0.006 0.000 2.292 43 Q HA 0.561 4.901 4.340 0.000 0.000 0.235 43 Q C 0.620 176.628 176.000 0.013 0.000 0.910 43 Q CA 0.326 56.135 55.803 0.009 0.000 0.952 43 Q CB -0.096 28.646 28.738 0.008 0.000 1.089 43 Q HN 0.600 nan 8.270 nan 0.000 0.431 44 L N -0.081 121.151 121.223 0.014 0.000 3.443 44 L HA 0.115 4.455 4.340 0.000 0.000 0.358 44 L C -0.788 176.092 176.870 0.016 0.000 1.338 44 L CA -0.179 54.671 54.840 0.018 0.000 0.905 44 L CB 0.944 43.018 42.059 0.024 0.000 1.317 44 L HN 0.093 nan 8.230 nan 0.000 0.602 45 S N -2.082 113.627 115.700 0.014 0.000 2.575 45 S HA 0.597 5.067 4.470 0.000 0.000 0.278 45 S C -0.224 174.386 174.600 0.016 0.000 1.139 45 S CA -0.803 57.403 58.200 0.011 0.000 0.954 45 S CB 2.665 65.870 63.200 0.009 0.000 1.054 45 S HN -0.033 nan 8.310 nan 0.000 0.483 46 Q N 2.158 121.969 119.800 0.018 0.000 2.363 46 Q HA 0.377 4.717 4.340 0.000 0.000 0.192 46 Q C 0.791 176.821 176.000 0.050 0.000 0.994 46 Q CA 0.843 56.671 55.803 0.043 0.000 0.848 46 Q CB -0.304 28.478 28.738 0.073 0.000 0.987 46 Q HN 0.796 nan 8.270 nan 0.000 0.559 47 N N -1.826 116.903 118.700 0.049 0.000 2.562 47 N HA -0.163 4.577 4.740 0.000 0.000 0.310 47 N C 1.167 176.696 175.510 0.032 0.000 0.701 47 N CA 0.950 54.030 53.050 0.049 0.000 1.307 47 N CB -0.929 37.605 38.487 0.078 0.000 1.987 47 N HN 0.318 nan 8.380 nan 0.000 1.582 48 H N 1.560 120.634 119.070 0.007 0.000 2.518 48 H HA 0.075 4.631 4.556 0.000 0.000 0.292 48 H C 0.898 176.230 175.328 0.007 0.000 1.068 48 H CA 1.448 57.500 56.048 0.006 0.000 1.275 48 H CB 0.099 29.864 29.762 0.005 0.000 1.375 48 H HN 0.179 nan 8.280 nan 0.000 0.563 49 K N 0.593 120.652 120.400 -0.568 0.000 2.103 49 K HA -0.053 4.267 4.320 0.000 0.000 0.207 49 K C 2.222 178.719 176.600 -0.172 0.000 1.048 49 K CA 1.353 57.383 56.287 -0.427 0.000 0.930 49 K CB -0.214 32.107 32.500 -0.299 0.000 0.716 49 K HN 0.234 nan 8.250 nan 0.000 0.444 50 I N 1.132 121.642 120.570 -0.100 0.000 2.090 50 I HA -0.282 3.888 4.170 0.000 0.000 0.236 50 I C 2.295 178.398 176.117 -0.024 0.000 1.064 50 I CA 1.551 62.826 61.300 -0.043 0.000 1.324 50 I CB -0.590 37.399 38.000 -0.019 0.000 1.044 50 I HN 0.141 nan 8.210 nan 0.000 0.399 51 R N 0.457 120.953 120.500 -0.007 0.000 2.127 51 R HA -0.168 4.172 4.340 0.000 0.000 0.238 51 R C 1.439 177.745 176.300 0.010 0.000 1.134 51 R CA 1.796 57.902 56.100 0.009 0.000 0.975 51 R CB -0.889 29.425 30.300 0.024 0.000 0.865 51 R HN 0.305 nan 8.270 nan 0.000 0.447 52 D N 1.172 121.575 120.400 0.005 0.000 2.123 52 D HA -0.086 4.554 4.640 0.000 0.000 0.200 52 D C 1.996 178.293 176.300 -0.004 0.000 0.976 52 D CA 0.828 54.836 54.000 0.012 0.000 0.831 52 D CB -0.131 40.684 40.800 0.025 0.000 0.974 52 D HN 0.196 nan 8.370 nan 0.000 0.469 53 L N 0.489 121.699 121.223 -0.023 0.000 2.109 53 L HA -0.132 4.208 4.340 0.000 0.000 0.207 53 L C 2.195 179.060 176.870 -0.008 0.000 1.086 53 L CA 1.128 55.956 54.840 -0.019 0.000 0.760 53 L CB 0.065 42.106 42.059 -0.029 0.000 0.910 53 L HN -0.067 nan 8.230 nan 0.000 0.437 54 K N -0.290 120.107 120.400 -0.005 0.000 1.969 54 K HA -0.194 4.126 4.320 0.000 0.000 0.216 54 K C 2.083 178.685 176.600 0.003 0.000 1.048 54 K CA 1.675 57.962 56.287 0.001 0.000 0.948 54 K CB -0.187 32.315 32.500 0.003 0.000 0.726 54 K HN 0.272 nan 8.250 nan 0.000 0.442 55 R N 0.846 121.350 120.500 0.005 0.000 2.200 55 R HA -0.131 4.209 4.340 0.000 0.000 0.234 55 R C 2.417 178.720 176.300 0.006 0.000 1.127 55 R CA 0.828 56.932 56.100 0.007 0.000 0.989 55 R CB -0.120 30.187 30.300 0.011 0.000 0.869 55 R HN 0.336 nan 8.270 nan 0.000 0.459 56 Q N 0.821 120.624 119.800 0.004 0.000 1.993 56 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 56 Q C 2.186 178.187 176.000 0.002 0.000 0.984 56 Q CA 1.291 57.096 55.803 0.003 0.000 0.837 56 Q CB -0.042 28.696 28.738 0.000 0.000 0.902 56 Q HN 0.291 nan 8.270 nan 0.000 0.423 57 I N 0.817 121.387 120.570 0.000 0.000 2.194 57 I HA -0.316 3.854 4.170 0.000 0.000 0.246 57 I C 2.366 178.484 176.117 0.001 0.000 1.093 57 I CA 1.347 62.647 61.300 -0.000 0.000 1.355 57 I CB -1.435 36.565 38.000 -0.000 0.000 1.046 57 I HN 0.128 nan 8.210 nan 0.000 0.413 58 A N 2.212 125.034 122.820 0.003 0.000 1.837 58 A HA -0.256 4.064 4.320 0.000 0.000 0.216 58 A C 2.413 179.999 177.584 0.003 0.000 1.210 58 A CA 2.425 54.464 52.037 0.003 0.000 0.632 58 A CB -0.898 18.105 19.000 0.004 0.000 0.843 58 A HN 0.502 nan 8.150 nan 0.000 0.448 59 R N 0.043 120.545 120.500 0.003 0.000 2.117 59 R HA -0.109 4.231 4.340 0.000 0.000 0.243 59 R C 1.996 178.297 176.300 0.002 0.000 1.143 59 R CA 1.684 57.786 56.100 0.003 0.000 0.968 59 R CB -0.981 29.322 30.300 0.004 0.000 0.863 59 R HN 0.520 nan 8.270 nan 0.000 0.444 60 L N 0.580 121.804 121.223 0.002 0.000 2.012 60 L HA -0.179 4.161 4.340 0.000 0.000 0.210 60 L C 2.491 179.361 176.870 0.000 0.000 1.073 60 L CA 0.841 55.681 54.840 0.001 0.000 0.748 60 L CB -0.540 41.519 42.059 -0.000 0.000 0.891 60 L HN 0.126 nan 8.230 nan 0.000 0.431 61 L N -0.340 120.884 121.223 0.001 0.000 2.141 61 L HA -0.051 4.289 4.340 0.000 0.000 0.209 61 L C 1.592 178.463 176.870 0.001 0.000 1.094 61 L CA 1.307 56.148 54.840 0.001 0.000 0.763 61 L CB -0.777 41.282 42.059 0.001 0.000 0.908 61 L HN 0.206 nan 8.230 nan 0.000 0.437 62 T N 0.000 114.555 114.554 0.001 0.000 0.000 62 T HA 0.000 4.350 4.350 0.000 0.000 0.000 62 T CA 0.000 62.101 62.100 0.002 0.000 0.000 62 T CB 0.000 68.869 68.868 0.002 0.000 0.000 62 T HN 0.000 nan 8.240 nan 0.000 0.000