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 2vkg_1_A DATA FIRST_RESID 2 DATA SEQUENCE VFKKVLLTGT SEESFTAAAD DAIDRAEDTL DNVVWAEVVD QGVAIGAVRT DATA SEQUENCE YQTEVQVAFE LD 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.769 176.094 -0.541 0.000 1.182 2 V CA 0.000 62.075 62.300 -0.376 0.000 1.235 2 V CB 0.000 31.708 31.823 -0.192 0.000 1.184 3 F N 2.554 122.441 119.950 -0.106 0.000 2.432 3 F HA 0.767 5.294 4.527 -0.000 0.000 0.329 3 F C 0.247 175.829 175.800 -0.364 0.000 1.076 3 F CA -0.510 57.346 58.000 -0.240 0.000 1.018 3 F CB 1.787 40.684 39.000 -0.172 0.000 1.201 3 F HN 0.384 nan 8.300 nan 0.000 0.489 4 K N 1.878 121.983 120.400 -0.491 0.000 2.375 4 K HA 0.536 4.855 4.320 -0.001 0.000 0.249 4 K C -1.506 174.709 176.600 -0.641 0.000 0.942 4 K CA -0.856 55.074 56.287 -0.596 0.000 0.806 4 K CB 1.732 33.732 32.500 -0.834 0.000 1.227 4 K HN 0.620 nan 8.250 nan 0.000 0.430 5 K N 1.931 122.162 120.400 -0.281 0.000 2.270 5 K HA 0.447 4.766 4.320 -0.001 0.000 0.255 5 K C -1.268 175.357 176.600 0.041 0.000 0.936 5 K CA -0.924 55.288 56.287 -0.125 0.000 0.809 5 K CB 2.290 34.724 32.500 -0.110 0.000 1.131 5 K HN 0.220 nan 8.250 nan 0.000 0.427 6 V N 3.282 123.283 119.914 0.145 0.000 2.513 6 V HA 0.301 4.420 4.120 -0.001 0.000 0.299 6 V C -0.836 175.289 176.094 0.051 0.000 1.035 6 V CA -0.993 61.376 62.300 0.114 0.000 0.889 6 V CB 1.632 33.535 31.823 0.133 0.000 0.988 6 V HN 0.534 nan 8.190 nan 0.000 0.440 7 L N 6.524 127.769 121.223 0.037 0.000 2.270 7 L HA 0.551 4.890 4.340 -0.001 0.000 0.286 7 L C -0.719 176.164 176.870 0.021 0.000 1.059 7 L CA 0.515 55.370 54.840 0.024 0.000 0.839 7 L CB -0.023 42.048 42.059 0.021 0.000 1.221 7 L HN 0.511 nan 8.230 nan 0.000 0.431 8 L N 3.836 125.072 121.223 0.020 0.000 2.362 8 L HA 0.588 4.927 4.340 -0.001 0.000 0.271 8 L C -0.081 176.804 176.870 0.024 0.000 1.002 8 L CA -0.613 54.238 54.840 0.018 0.000 0.818 8 L CB 2.136 44.202 42.059 0.012 0.000 1.298 8 L HN 0.364 nan 8.230 nan 0.000 0.420 9 T N 1.487 116.057 114.554 0.025 0.000 2.788 9 T HA 0.457 4.807 4.350 -0.001 0.000 0.296 9 T C 0.327 175.050 174.700 0.038 0.000 1.009 9 T CA -0.507 61.614 62.100 0.035 0.000 0.949 9 T CB 1.371 70.259 68.868 0.034 0.000 0.946 9 T HN 0.740 nan 8.240 nan 0.000 0.453 10 G N 2.033 110.863 108.800 0.051 0.000 2.451 10 G HA2 0.625 4.584 3.960 -0.001 0.000 0.303 10 G HA3 0.625 4.584 3.960 -0.001 0.000 0.303 10 G C -0.144 174.797 174.900 0.069 0.000 1.166 10 G CA -0.570 44.561 45.100 0.052 0.000 0.884 10 G HN 0.735 nan 8.290 nan 0.000 0.514 11 T N -2.565 112.024 114.554 0.059 0.000 2.906 11 T HA 0.722 5.072 4.350 -0.001 0.000 0.295 11 T C -0.598 174.140 174.700 0.064 0.000 1.061 11 T CA -0.743 61.394 62.100 0.062 0.000 1.000 11 T CB 2.024 70.911 68.868 0.032 0.000 1.103 11 T HN 1.029 nan 8.240 nan 0.000 0.486 12 S N 0.220 115.970 115.700 0.084 0.000 2.535 12 S HA 0.353 4.822 4.470 -0.001 0.000 0.272 12 S C -0.115 174.564 174.600 0.131 0.000 1.149 12 S CA -0.663 57.593 58.200 0.093 0.000 0.888 12 S CB 1.838 65.098 63.200 0.100 0.000 1.110 12 S HN 0.813 nan 8.310 nan 0.000 0.463 13 E N 1.430 121.687 120.200 0.096 0.000 2.476 13 E HA 0.061 4.410 4.350 -0.001 0.000 0.191 13 E C 0.570 177.312 176.600 0.237 0.000 1.064 13 E CA 0.211 56.679 56.400 0.113 0.000 0.866 13 E CB 0.313 30.035 29.700 0.036 0.000 0.952 13 E HN 0.477 nan 8.360 nan 0.000 0.492 14 E N -0.053 120.254 120.200 0.179 0.000 2.280 14 E HA 0.074 4.424 4.350 -0.001 0.000 0.197 14 E C 0.834 177.272 176.600 -0.271 0.000 0.913 14 E CA 0.612 57.018 56.400 0.009 0.000 0.995 14 E CB 0.558 30.247 29.700 -0.017 0.000 0.991 14 E HN 0.114 nan 8.360 nan 0.000 0.484 15 S N -1.331 114.207 115.700 -0.270 0.000 2.588 15 S HA 0.377 4.846 4.470 -0.001 0.000 0.269 15 S C 0.304 174.735 174.600 -0.280 0.000 1.157 15 S CA -0.727 57.174 58.200 -0.497 0.000 0.824 15 S CB -0.050 62.997 63.200 -0.255 0.000 1.126 15 S HN 0.001 nan 8.310 nan 0.000 0.464 16 F N 1.070 120.943 119.950 -0.128 0.000 2.161 16 F HA -0.103 4.428 4.527 0.007 0.000 0.300 16 F C 2.922 178.723 175.800 0.001 0.000 1.089 16 F CA 1.663 59.659 58.000 -0.006 0.000 1.282 16 F CB -0.601 38.393 39.000 -0.010 0.000 1.010 16 F HN 0.651 nan 8.300 nan 0.000 0.485 17 T N -0.069 114.574 114.554 0.148 0.000 2.708 17 T HA -0.213 4.136 4.350 -0.001 0.000 0.266 17 T C 2.214 176.955 174.700 0.067 0.000 1.037 17 T CA 1.343 63.496 62.100 0.088 0.000 1.146 17 T CB -0.586 68.311 68.868 0.048 0.000 0.865 17 T HN 0.335 nan 8.240 nan 0.000 0.435 18 A N 1.124 123.968 122.820 0.041 0.000 2.015 18 A HA 0.265 4.585 4.320 -0.001 0.000 0.219 18 A C 2.558 180.179 177.584 0.063 0.000 1.163 18 A CA 1.597 53.656 52.037 0.037 0.000 0.646 18 A CB -0.839 18.170 19.000 0.016 0.000 0.806 18 A HN 0.503 nan 8.150 nan 0.000 0.448 19 A N -0.147 122.732 122.820 0.099 0.000 1.929 19 A HA 0.265 4.585 4.320 -0.001 0.000 0.216 19 A C 2.455 180.098 177.584 0.099 0.000 1.176 19 A CA 1.653 53.760 52.037 0.117 0.000 0.628 19 A CB -0.862 18.249 19.000 0.186 0.000 0.816 19 A HN 0.939 nan 8.150 nan 0.000 0.444 20 A N 0.196 123.078 122.820 0.104 0.000 1.877 20 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 20 A C 1.772 179.390 177.584 0.057 0.000 1.186 20 A CA 1.916 54.000 52.037 0.078 0.000 0.620 20 A CB -0.636 18.411 19.000 0.078 0.000 0.822 20 A HN 0.419 nan 8.150 nan 0.000 0.443 21 D N -0.483 119.948 120.400 0.052 0.000 2.182 21 D HA -0.145 4.495 4.640 -0.001 0.000 0.201 21 D C 1.545 177.863 176.300 0.031 0.000 0.986 21 D CA 1.623 55.646 54.000 0.038 0.000 0.847 21 D CB -0.272 40.548 40.800 0.033 0.000 0.942 21 D HN 0.607 nan 8.370 nan 0.000 0.467 22 D N -0.144 120.277 120.400 0.035 0.000 2.137 22 D HA -0.003 4.636 4.640 -0.001 0.000 0.202 22 D C 1.944 178.256 176.300 0.021 0.000 0.970 22 D CA 1.285 55.301 54.000 0.028 0.000 0.837 22 D CB 0.032 40.853 40.800 0.035 0.000 0.981 22 D HN 0.055 nan 8.370 nan 0.000 0.475 23 A N 0.260 123.097 122.820 0.028 0.000 1.898 23 A HA -0.070 4.249 4.320 -0.001 0.000 0.216 23 A C 2.393 179.981 177.584 0.007 0.000 1.181 23 A CA 1.134 53.182 52.037 0.019 0.000 0.620 23 A CB -0.798 18.218 19.000 0.027 0.000 0.819 23 A HN 0.364 nan 8.150 nan 0.000 0.442 24 I N -0.099 120.479 120.570 0.014 0.000 2.226 24 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 24 I C 1.885 177.999 176.117 -0.003 0.000 1.100 24 I CA 1.373 62.677 61.300 0.007 0.000 1.374 24 I CB -0.529 37.484 38.000 0.021 0.000 1.057 24 I HN 0.228 nan 8.210 nan 0.000 0.413 25 D N 0.664 121.065 120.400 0.002 0.000 2.116 25 D HA -0.236 4.404 4.640 -0.001 0.000 0.193 25 D C 2.211 178.501 176.300 -0.017 0.000 0.998 25 D CA 1.314 55.312 54.000 -0.004 0.000 0.836 25 D CB -0.262 40.539 40.800 0.002 0.000 0.951 25 D HN 0.103 nan 8.370 nan 0.000 0.449 26 R N 0.962 121.452 120.500 -0.017 0.000 2.073 26 R HA -0.008 4.331 4.340 -0.001 0.000 0.234 26 R C 2.022 178.291 176.300 -0.052 0.000 1.134 26 R CA 1.750 57.833 56.100 -0.029 0.000 0.952 26 R CB -0.888 29.400 30.300 -0.021 0.000 0.850 26 R HN 0.100 nan 8.270 nan 0.000 0.433 27 A N 0.750 123.536 122.820 -0.058 0.000 1.892 27 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 27 A C 2.001 179.515 177.584 -0.117 0.000 1.188 27 A CA 1.974 53.950 52.037 -0.102 0.000 0.631 27 A CB -0.624 18.326 19.000 -0.082 0.000 0.822 27 A HN 0.567 nan 8.150 nan 0.000 0.447 28 E N -0.480 119.678 120.200 -0.071 0.000 2.268 28 E HA -0.149 4.201 4.350 -0.001 0.000 0.195 28 E C 1.124 177.690 176.600 -0.057 0.000 0.995 28 E CA 0.809 57.174 56.400 -0.058 0.000 0.836 28 E CB -0.176 29.508 29.700 -0.027 0.000 0.763 28 E HN 0.528 nan 8.360 nan 0.000 0.491 29 D N -0.275 120.093 120.400 -0.054 0.000 2.264 29 D HA -0.079 4.560 4.640 -0.001 0.000 0.208 29 D C 1.376 177.638 176.300 -0.063 0.000 0.966 29 D CA 1.148 55.120 54.000 -0.048 0.000 0.864 29 D CB 0.129 40.906 40.800 -0.039 0.000 0.933 29 D HN 0.077 nan 8.370 nan 0.000 0.499 30 T N -0.952 113.545 114.554 -0.094 0.000 2.964 30 T HA 0.261 4.611 4.350 -0.001 0.000 0.250 30 T C 0.647 175.251 174.700 -0.160 0.000 0.982 30 T CA -0.168 61.865 62.100 -0.111 0.000 0.959 30 T CB 1.251 70.049 68.868 -0.117 0.000 1.141 30 T HN -0.088 nan 8.240 nan 0.000 0.494 31 L N 1.549 122.646 121.223 -0.209 0.000 2.354 31 L HA 0.578 4.917 4.340 -0.001 0.000 0.269 31 L C -0.903 175.862 176.870 -0.175 0.000 1.005 31 L CA -1.148 53.507 54.840 -0.307 0.000 0.819 31 L CB 1.901 43.573 42.059 -0.645 0.000 1.311 31 L HN -0.002 nan 8.230 nan 0.000 0.423 32 D N 1.727 122.058 120.400 -0.115 0.000 2.229 32 D HA 0.207 4.846 4.640 -0.001 0.000 0.249 32 D C -0.116 176.213 176.300 0.048 0.000 1.027 32 D CA -0.126 53.862 54.000 -0.020 0.000 0.923 32 D CB 1.196 42.002 40.800 0.010 0.000 1.174 32 D HN 0.486 nan 8.370 nan 0.000 0.443 33 N N -0.154 118.589 118.700 0.072 0.000 2.758 33 N HA -0.149 4.591 4.740 -0.001 0.000 0.248 33 N C -0.627 174.987 175.510 0.174 0.000 1.076 33 N CA 0.228 53.354 53.050 0.128 0.000 0.696 33 N CB -1.536 37.043 38.487 0.154 0.000 0.979 33 N HN 0.153 nan 8.380 nan 0.000 0.550 34 V N 0.736 120.716 119.914 0.111 0.000 2.529 34 V HA 0.065 4.184 4.120 -0.001 0.000 0.292 34 V C 1.617 177.772 176.094 0.103 0.000 1.028 34 V CA 0.087 62.448 62.300 0.102 0.000 1.074 34 V CB 1.583 33.423 31.823 0.028 0.000 0.958 34 V HN 0.154 nan 8.190 nan 0.000 0.481 35 V N 4.196 124.163 119.914 0.089 0.000 3.219 35 V HA 0.299 4.419 4.120 -0.001 0.000 0.240 35 V C 0.115 176.373 176.094 0.273 0.000 1.222 35 V CA 0.528 62.934 62.300 0.178 0.000 1.181 35 V CB 0.486 32.469 31.823 0.268 0.000 0.941 35 V HN 0.977 nan 8.190 nan 0.000 0.471 36 W N -1.163 120.129 121.300 -0.013 0.000 2.989 36 W HA 0.797 5.452 4.660 -0.007 0.000 0.344 36 W C -1.414 175.099 176.519 -0.009 0.000 1.233 36 W CA -0.931 56.395 57.345 -0.031 0.000 1.187 36 W CB 0.923 30.332 29.460 -0.084 0.000 1.443 36 W HN -0.032 nan 8.180 nan 0.000 0.573 37 A N 1.207 124.182 122.820 0.259 0.000 2.449 37 A HA 0.758 5.078 4.320 -0.001 0.000 0.302 37 A C -1.478 176.263 177.584 0.261 0.000 1.048 37 A CA -0.896 51.221 52.037 0.133 0.000 0.708 37 A CB 1.800 20.846 19.000 0.077 0.000 1.274 37 A HN 0.629 nan 8.150 nan 0.000 0.410 38 E N 1.143 121.457 120.200 0.188 0.000 2.165 38 E HA 0.447 4.797 4.350 -0.001 0.000 0.266 38 E C -0.998 175.651 176.600 0.081 0.000 0.889 38 E CA -0.834 55.660 56.400 0.157 0.000 0.756 38 E CB 2.269 32.081 29.700 0.186 0.000 1.131 38 E HN 0.405 nan 8.360 nan 0.000 0.411 39 V N 3.568 123.515 119.914 0.055 0.000 2.521 39 V HA -0.026 4.093 4.120 -0.001 0.000 0.286 39 V C 1.146 177.248 176.094 0.014 0.000 1.034 39 V CA 0.236 62.551 62.300 0.025 0.000 1.045 39 V CB 0.871 32.696 31.823 0.003 0.000 0.974 39 V HN 0.702 nan 8.190 nan 0.000 0.480 40 V N -0.247 119.672 119.914 0.009 0.000 3.612 40 V HA 0.534 4.654 4.120 -0.001 0.000 0.268 40 V C 0.190 176.277 176.094 -0.012 0.000 1.365 40 V CA 0.353 62.655 62.300 0.003 0.000 1.044 40 V CB 0.714 32.546 31.823 0.014 0.000 0.820 40 V HN 0.764 nan 8.190 nan 0.000 0.444 41 D N -0.776 119.611 120.400 -0.021 0.000 2.685 41 D HA 0.508 5.147 4.640 -0.001 0.000 0.236 41 D C -1.495 174.771 176.300 -0.056 0.000 1.233 41 D CA -0.212 53.766 54.000 -0.036 0.000 0.760 41 D CB 2.251 43.044 40.800 -0.012 0.000 1.410 41 D HN 0.402 nan 8.370 nan 0.000 0.439 42 Q N 0.074 119.813 119.800 -0.102 0.000 2.379 42 Q HA 0.795 5.135 4.340 -0.001 0.000 0.278 42 Q C -0.574 175.406 176.000 -0.034 0.000 1.068 42 Q CA -1.131 54.587 55.803 -0.143 0.000 0.816 42 Q CB 2.944 31.340 28.738 -0.568 0.000 1.387 42 Q HN 0.482 nan 8.270 nan 0.000 0.413 43 G N -0.120 108.775 108.800 0.159 0.000 2.645 43 G HA2 0.672 4.631 3.960 -0.001 0.000 0.292 43 G HA3 0.672 4.631 3.960 -0.001 0.000 0.292 43 G C -1.700 173.392 174.900 0.320 0.000 1.415 43 G CA -0.525 44.696 45.100 0.202 0.000 0.785 43 G HN 0.340 nan 8.290 nan 0.000 0.483 44 V N 0.094 120.110 119.914 0.171 0.000 2.569 44 V HA 0.697 4.816 4.120 -0.001 0.000 0.301 44 V C 0.256 176.330 176.094 -0.033 0.000 1.044 44 V CA -0.692 61.627 62.300 0.031 0.000 0.874 44 V CB 1.272 33.105 31.823 0.017 0.000 1.002 44 V HN 1.373 nan 8.190 nan 0.000 0.424 45 A N 5.986 128.753 122.820 -0.088 0.000 2.320 45 A HA 0.820 5.139 4.320 -0.001 0.000 0.287 45 A C -0.371 177.147 177.584 -0.110 0.000 1.181 45 A CA -0.183 51.809 52.037 -0.074 0.000 0.831 45 A CB 0.021 18.984 19.000 -0.062 0.000 1.102 45 A HN 0.810 nan 8.150 nan 0.000 0.513 46 I N 3.759 124.286 120.570 -0.072 0.000 2.388 46 I HA 0.461 4.630 4.170 -0.001 0.000 0.281 46 I C 0.908 176.994 176.117 -0.051 0.000 1.046 46 I CA -0.051 61.206 61.300 -0.071 0.000 1.187 46 I CB 1.283 39.256 38.000 -0.045 0.000 1.351 46 I HN 0.756 nan 8.210 nan 0.000 0.472 47 G N 3.006 111.771 108.800 -0.058 0.000 3.407 47 G HA2 0.504 4.464 3.960 -0.001 0.000 0.187 47 G HA3 0.504 4.464 3.960 -0.001 0.000 0.187 47 G C 1.008 175.886 174.900 -0.037 0.000 1.262 47 G CA 0.391 45.467 45.100 -0.041 0.000 0.808 47 G HN 0.467 nan 8.290 nan 0.000 0.687 48 A N -0.966 121.835 122.820 -0.033 0.000 1.908 48 A HA 0.307 4.626 4.320 -0.001 0.000 0.218 48 A C 1.368 178.932 177.584 -0.033 0.000 1.181 48 A CA 2.522 54.542 52.037 -0.027 0.000 0.627 48 A CB -1.068 17.919 19.000 -0.023 0.000 0.818 48 A HN 1.575 nan 8.150 nan 0.000 0.445 49 V N -4.513 115.372 119.914 -0.048 0.000 3.126 49 V HA 0.693 4.812 4.120 -0.001 0.000 0.314 49 V C -0.533 175.495 176.094 -0.110 0.000 1.138 49 V CA -1.569 60.694 62.300 -0.062 0.000 1.034 49 V CB 1.575 33.366 31.823 -0.052 0.000 1.075 49 V HN 0.314 nan 8.190 nan 0.000 0.442 50 R N 0.634 121.036 120.500 -0.164 0.000 2.312 50 R HA 0.660 4.999 4.340 -0.001 0.000 0.311 50 R C -0.744 175.266 176.300 -0.484 0.000 1.004 50 R CA -0.314 55.588 56.100 -0.330 0.000 0.902 50 R CB 1.569 31.627 30.300 -0.402 0.000 1.073 50 R HN 0.866 nan 8.270 nan 0.000 0.457 51 T N 3.671 117.948 114.554 -0.462 0.000 2.809 51 T HA 0.268 4.617 4.350 -0.001 0.000 0.296 51 T C -0.717 173.712 174.700 -0.452 0.000 1.015 51 T CA -0.589 61.284 62.100 -0.378 0.000 0.954 51 T CB 0.207 68.980 68.868 -0.158 0.000 0.950 51 T HN 0.288 nan 8.240 nan 0.000 0.450 52 Y N 2.392 122.651 120.300 -0.069 0.000 2.359 52 Y HA 0.332 4.880 4.550 -0.003 0.000 0.330 52 Y C 1.181 177.120 175.900 0.065 0.000 1.143 52 Y CA -0.481 57.574 58.100 -0.076 0.000 1.318 52 Y CB 0.552 38.790 38.460 -0.369 0.000 1.234 52 Y HN 0.435 nan 8.280 nan 0.000 0.522 53 Q N 1.804 121.788 119.800 0.306 0.000 2.356 53 Q HA 0.549 4.888 4.340 -0.001 0.000 0.270 53 Q C -1.152 175.022 176.000 0.290 0.000 1.058 53 Q CA -0.906 55.035 55.803 0.229 0.000 0.802 53 Q CB 2.477 31.293 28.738 0.131 0.000 1.303 53 Q HN 0.591 nan 8.270 nan 0.000 0.444 54 T N 1.519 116.193 114.554 0.200 0.000 2.881 54 T HA 0.233 4.582 4.350 -0.001 0.000 0.291 54 T C -1.047 173.701 174.700 0.080 0.000 0.990 54 T CA -0.607 61.577 62.100 0.140 0.000 0.976 54 T CB 1.369 70.332 68.868 0.158 0.000 0.970 54 T HN 0.500 nan 8.240 nan 0.000 0.438 55 E N 2.948 123.177 120.200 0.049 0.000 2.174 55 E HA 0.556 4.905 4.350 -0.001 0.000 0.282 55 E C -0.678 175.940 176.600 0.030 0.000 0.992 55 E CA -0.769 55.652 56.400 0.036 0.000 0.803 55 E CB 0.769 30.484 29.700 0.026 0.000 1.090 55 E HN 0.508 nan 8.360 nan 0.000 0.396 56 V N 1.561 121.494 119.914 0.032 0.000 2.789 56 V HA 0.397 4.516 4.120 -0.001 0.000 0.311 56 V C -0.611 175.497 176.094 0.023 0.000 1.073 56 V CA -1.208 61.111 62.300 0.032 0.000 0.921 56 V CB 1.786 33.631 31.823 0.038 0.000 1.009 56 V HN 0.593 nan 8.190 nan 0.000 0.426 57 Q N 2.348 122.162 119.800 0.023 0.000 2.307 57 Q HA 0.431 4.770 4.340 -0.001 0.000 0.259 57 Q C -0.625 175.347 176.000 -0.046 0.000 0.998 57 Q CA -0.126 55.677 55.803 0.000 0.000 0.923 57 Q CB 1.806 30.551 28.738 0.011 0.000 1.196 57 Q HN 0.737 nan 8.270 nan 0.000 0.416 58 V N 2.368 122.252 119.914 -0.049 0.000 2.350 58 V HA 0.432 4.551 4.120 -0.001 0.000 0.276 58 V C 0.143 176.156 176.094 -0.135 0.000 1.028 58 V CA -0.752 61.498 62.300 -0.084 0.000 0.860 58 V CB 1.144 32.962 31.823 -0.009 0.000 0.990 58 V HN 0.764 nan 8.190 nan 0.000 0.453 59 A N 6.460 128.987 122.820 -0.489 0.000 2.301 59 A HA 0.896 5.215 4.320 -0.001 0.000 0.298 59 A C -0.610 176.786 177.584 -0.312 0.000 1.185 59 A CA -0.326 51.263 52.037 -0.747 0.000 0.830 59 A CB 0.287 18.037 19.000 -2.084 0.000 1.112 59 A HN 0.920 nan 8.150 nan 0.000 0.508 60 F N -0.093 119.715 119.950 -0.236 0.000 2.588 60 F HA 0.698 5.224 4.527 -0.001 0.000 0.310 60 F C -0.339 175.533 175.800 0.120 0.000 1.082 60 F CA -1.015 56.957 58.000 -0.047 0.000 0.929 60 F CB 1.476 40.449 39.000 -0.046 0.000 1.254 60 F HN 0.573 nan 8.300 nan 0.000 0.455 61 E N 3.174 123.542 120.200 0.279 0.000 2.229 61 E HA 0.364 4.713 4.350 -0.001 0.000 0.283 61 E C -0.968 175.658 176.600 0.044 0.000 1.030 61 E CA -0.568 55.895 56.400 0.105 0.000 0.836 61 E CB 0.947 30.724 29.700 0.128 0.000 1.068 61 E HN 0.718 nan 8.360 nan 0.000 0.401 62 L N 4.618 125.781 121.223 -0.099 0.000 2.417 62 L HA 0.260 4.599 4.340 -0.001 0.000 0.268 62 L C -0.084 176.773 176.870 -0.021 0.000 1.158 62 L CA 0.047 54.867 54.840 -0.033 0.000 0.819 62 L CB 0.526 42.526 42.059 -0.099 0.000 1.112 62 L HN 0.807 nan 8.230 nan 0.000 0.458 63 D N 0.000 120.413 120.400 0.021 0.000 0.000 63 D HA 0.000 4.639 4.640 -0.001 0.000 0.000 63 D CA 0.000 54.008 54.000 0.013 0.000 0.000 63 D CB 0.000 40.792 40.800 -0.013 0.000 0.000 63 D HN 0.000 nan 8.370 nan 0.000 0.000