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 2h8u_1_A DATA FIRST_RESID 1 DATA SEQUENCE RKcLIKYSQA NESSKTcPSG QLLcLKKWEI GNPSGKEVKR GcVATcPKPW DATA SEQUENCE KNEIIQccAK DKcNA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.298 176.300 -0.004 0.000 0.893 1 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 1 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 2 K N 1.962 122.360 120.400 -0.004 0.000 2.443 2 K HA 0.702 5.024 4.320 0.003 0.000 0.252 2 K C -1.354 175.243 176.600 -0.005 0.000 0.933 2 K CA -0.783 55.503 56.287 -0.002 0.000 0.792 2 K CB 2.132 34.632 32.500 -0.000 0.000 1.185 2 K HN 0.527 nan 8.250 nan 0.000 0.425 3 c N 2.533 121.132 118.600 -0.002 0.000 2.634 3 c HA 0.479 5.051 4.570 0.003 0.000 0.313 3 c C -0.044 174.047 174.090 0.002 0.000 1.198 3 c CA -1.118 55.208 56.329 -0.005 0.000 1.605 3 c CB 0.772 43.280 42.510 -0.003 0.000 2.196 3 c HN 0.767 nan 8.230 nan 0.000 0.486 4 L N 2.973 124.195 121.223 -0.003 0.000 2.461 4 L HA 0.194 4.536 4.340 0.003 0.000 0.272 4 L C 0.696 177.583 176.870 0.030 0.000 1.197 4 L CA 0.158 55.010 54.840 0.019 0.000 0.836 4 L CB 0.251 42.313 42.059 0.005 0.000 1.105 4 L HN 0.628 nan 8.230 nan 0.000 0.477 5 I N 0.059 120.657 120.570 0.045 0.000 4.433 5 I HA 0.198 4.370 4.170 0.003 0.000 0.322 5 I C 0.371 176.521 176.117 0.054 0.000 1.284 5 I CA 0.671 61.996 61.300 0.042 0.000 1.269 5 I CB 0.217 38.236 38.000 0.033 0.000 1.219 5 I HN 0.581 nan 8.210 nan 0.000 0.436 6 K N 0.533 120.976 120.400 0.071 0.000 2.468 6 K HA 0.483 4.805 4.320 0.003 0.000 0.252 6 K C -1.817 174.874 176.600 0.151 0.000 0.932 6 K CA -0.581 55.753 56.287 0.078 0.000 0.794 6 K CB 3.222 35.747 32.500 0.042 0.000 1.241 6 K HN -0.144 nan 8.250 nan 0.000 0.428 7 Y N 1.166 121.455 120.300 -0.019 0.000 2.358 7 Y HA 0.307 4.859 4.550 0.003 0.000 0.324 7 Y C -1.229 174.650 175.900 -0.033 0.000 1.123 7 Y CA -0.320 57.765 58.100 -0.024 0.000 1.067 7 Y CB 1.382 39.828 38.460 -0.024 0.000 1.230 7 Y HN 0.730 nan 8.280 nan 0.000 0.429 8 S N 2.794 118.089 115.700 -0.675 0.000 2.806 8 S HA 0.334 4.806 4.470 0.003 0.000 0.306 8 S C -0.100 173.965 174.600 -0.892 0.000 1.167 8 S CA -0.758 57.029 58.200 -0.688 0.000 0.847 8 S CB 1.635 64.655 63.200 -0.300 0.000 1.216 8 S HN 0.566 nan 8.310 nan 0.000 0.532 9 Q N 0.252 119.757 119.800 -0.491 0.000 2.435 9 Q HA 0.396 4.738 4.340 0.003 0.000 0.207 9 Q C 1.423 177.294 176.000 -0.214 0.000 0.956 9 Q CA 1.205 56.821 55.803 -0.312 0.000 0.917 9 Q CB -0.725 27.926 28.738 -0.145 0.000 0.997 9 Q HN 0.771 nan 8.270 nan 0.000 0.497 10 A N -0.347 122.348 122.820 -0.209 0.000 2.095 10 A HA 0.189 4.511 4.320 0.003 0.000 0.212 10 A C 0.284 177.798 177.584 -0.117 0.000 1.162 10 A CA 0.168 52.127 52.037 -0.130 0.000 0.753 10 A CB 0.331 19.269 19.000 -0.103 0.000 0.840 10 A HN 0.228 nan 8.150 nan 0.000 0.468 11 N N -0.420 118.184 118.700 -0.160 0.000 2.555 11 N HA 0.347 5.089 4.740 0.003 0.000 0.265 11 N C -1.688 173.752 175.510 -0.116 0.000 1.135 11 N CA -0.272 52.712 53.050 -0.109 0.000 0.925 11 N CB 1.768 40.199 38.487 -0.094 0.000 1.662 11 N HN 0.579 nan 8.380 nan 0.000 0.489 12 E N -0.524 119.657 120.200 -0.031 0.000 2.407 12 E HA 0.732 5.084 4.350 0.003 0.000 0.279 12 E C -1.559 175.068 176.600 0.046 0.000 1.012 12 E CA -0.734 55.690 56.400 0.041 0.000 0.800 12 E CB 1.449 31.236 29.700 0.146 0.000 1.276 12 E HN 0.225 nan 8.360 nan 0.000 0.452 13 S N 0.405 116.143 115.700 0.063 0.000 2.548 13 S HA 0.718 5.190 4.470 0.003 0.000 0.276 13 S C -1.294 173.336 174.600 0.050 0.000 1.129 13 S CA -0.507 57.720 58.200 0.045 0.000 0.931 13 S CB 1.725 64.945 63.200 0.033 0.000 1.068 13 S HN 0.697 nan 8.310 nan 0.000 0.480 14 S N 1.702 117.423 115.700 0.036 0.000 2.651 14 S HA 0.874 5.346 4.470 0.003 0.000 0.279 14 S C -1.429 173.183 174.600 0.020 0.000 1.148 14 S CA -1.111 57.106 58.200 0.029 0.000 0.837 14 S CB 1.848 65.064 63.200 0.027 0.000 1.138 14 S HN 0.844 nan 8.310 nan 0.000 0.478 15 K N -0.495 119.913 120.400 0.015 0.000 2.536 15 K HA 0.599 4.921 4.320 0.003 0.000 0.269 15 K C -1.359 175.245 176.600 0.008 0.000 0.965 15 K CA -0.711 55.583 56.287 0.011 0.000 0.860 15 K CB 1.439 33.946 32.500 0.012 0.000 1.423 15 K HN 0.477 nan 8.250 nan 0.000 0.438 16 T N 1.761 116.318 114.554 0.006 0.000 2.870 16 T HA 0.142 4.494 4.350 0.003 0.000 0.300 16 T C 0.011 174.713 174.700 0.003 0.000 0.989 16 T CA -0.294 61.808 62.100 0.004 0.000 1.139 16 T CB -0.033 68.837 68.868 0.003 0.000 0.920 16 T HN 0.525 nan 8.240 nan 0.000 0.537 17 c N 6.581 125.182 118.600 0.001 0.000 2.652 17 c HA 0.338 4.910 4.570 0.003 0.000 0.412 17 c C -1.130 172.960 174.090 0.001 0.000 1.294 17 c CA -1.199 55.130 56.329 0.001 0.000 2.127 17 c CB -0.319 42.190 42.510 -0.002 0.000 2.691 17 c HN 0.699 nan 8.230 nan 0.000 0.615 18 P HA 0.089 nan 4.420 nan 0.000 0.273 18 P C -0.350 176.949 177.300 -0.001 0.000 1.250 18 P CA 0.020 63.121 63.100 0.001 0.000 0.793 18 P CB 0.332 32.033 31.700 0.001 0.000 1.011 19 S N -0.455 115.244 115.700 -0.001 0.000 2.546 19 S HA 0.309 4.781 4.470 0.003 0.000 0.290 19 S C 1.415 176.013 174.600 -0.003 0.000 1.290 19 S CA 1.057 59.257 58.200 -0.001 0.000 1.069 19 S CB -1.319 61.880 63.200 -0.001 0.000 0.846 19 S HN 0.911 nan 8.310 nan 0.000 0.495 20 G N 3.730 112.528 108.800 -0.004 0.000 2.258 20 G HA2 -0.211 3.751 3.960 0.003 0.000 0.233 20 G HA3 -0.211 3.751 3.960 0.003 0.000 0.233 20 G C -0.088 174.808 174.900 -0.007 0.000 1.006 20 G CA 0.204 45.301 45.100 -0.005 0.000 0.620 20 G HN 0.753 nan 8.290 nan 0.000 0.511 21 Q N 0.311 120.107 119.800 -0.007 0.000 2.421 21 Q HA 0.657 4.999 4.340 0.003 0.000 0.242 21 Q C 0.881 176.876 176.000 -0.008 0.000 1.024 21 Q CA -0.291 55.507 55.803 -0.008 0.000 0.891 21 Q CB 0.882 29.616 28.738 -0.007 0.000 1.222 21 Q HN 0.468 nan 8.270 nan 0.000 0.483 22 L N 2.186 123.403 121.223 -0.010 0.000 2.766 22 L HA 0.302 4.644 4.340 0.003 0.000 0.242 22 L C -0.054 176.809 176.870 -0.012 0.000 1.136 22 L CA 0.152 54.986 54.840 -0.010 0.000 0.933 22 L CB 0.426 42.480 42.059 -0.010 0.000 1.241 22 L HN 0.429 nan 8.230 nan 0.000 0.522 23 L N -0.581 120.634 121.223 -0.014 0.000 2.334 23 L HA 0.462 4.804 4.340 0.003 0.000 0.273 23 L C -0.713 176.148 176.870 -0.014 0.000 1.013 23 L CA -0.614 54.216 54.840 -0.015 0.000 0.816 23 L CB 2.441 44.488 42.059 -0.019 0.000 1.278 23 L HN 0.003 nan 8.230 nan 0.000 0.431 24 c N 2.505 121.097 118.600 -0.013 0.000 2.391 24 c HA 0.666 5.238 4.570 0.003 0.000 0.339 24 c C -0.015 174.071 174.090 -0.006 0.000 1.205 24 c CA -0.654 55.669 56.329 -0.010 0.000 1.937 24 c CB 1.365 43.866 42.510 -0.014 0.000 2.341 24 c HN 0.549 nan 8.230 nan 0.000 0.516 25 L N 2.881 124.106 121.223 0.003 0.000 2.365 25 L HA 0.666 5.008 4.340 0.003 0.000 0.273 25 L C -0.497 176.400 176.870 0.045 0.000 1.000 25 L CA -0.100 54.748 54.840 0.013 0.000 0.819 25 L CB 0.942 43.001 42.059 -0.001 0.000 1.284 25 L HN 0.726 nan 8.230 nan 0.000 0.418 26 K N 4.606 125.059 120.400 0.087 0.000 2.397 26 K HA 0.549 4.871 4.320 0.003 0.000 0.253 26 K C -1.595 175.164 176.600 0.265 0.000 0.932 26 K CA -0.794 55.598 56.287 0.176 0.000 0.795 26 K CB 1.344 33.968 32.500 0.206 0.000 1.159 26 K HN 0.700 nan 8.250 nan 0.000 0.424 27 K N 4.464 125.061 120.400 0.328 0.000 2.523 27 K HA 0.409 4.731 4.320 0.003 0.000 0.257 27 K C -1.944 174.930 176.600 0.457 0.000 0.932 27 K CA -0.651 55.783 56.287 0.244 0.000 0.812 27 K CB 1.303 33.849 32.500 0.077 0.000 1.326 27 K HN 0.714 nan 8.250 nan 0.000 0.433 28 W N 1.294 122.604 121.300 0.016 0.000 3.025 28 W HA 0.487 5.148 4.660 0.002 0.000 0.343 28 W C -1.372 175.172 176.519 0.041 0.000 1.246 28 W CA -0.837 56.526 57.345 0.030 0.000 1.178 28 W CB 0.659 30.135 29.460 0.026 0.000 1.463 28 W HN 0.368 nan 8.180 nan 0.000 0.578 29 E N 1.272 121.598 120.200 0.210 0.000 2.214 29 E HA 0.458 4.810 4.350 0.003 0.000 0.274 29 E C -0.506 176.162 176.600 0.113 0.000 0.977 29 E CA -1.065 55.391 56.400 0.093 0.000 0.827 29 E CB 2.024 31.794 29.700 0.116 0.000 1.130 29 E HN 0.370 nan 8.360 nan 0.000 0.394 30 I N 0.539 121.134 120.570 0.040 0.000 2.472 30 I HA 0.251 4.423 4.170 0.003 0.000 0.290 30 I C 1.136 177.293 176.117 0.067 0.000 1.016 30 I CA -0.357 60.982 61.300 0.065 0.000 1.348 30 I CB 0.891 38.904 38.000 0.021 0.000 1.417 30 I HN 0.745 nan 8.210 nan 0.000 0.521 31 G N 3.998 112.842 108.800 0.074 0.000 2.395 31 G HA2 -0.319 3.643 3.960 0.003 0.000 0.300 31 G HA3 -0.319 3.643 3.960 0.003 0.000 0.300 31 G C 0.049 174.979 174.900 0.051 0.000 0.998 31 G CA 0.135 45.268 45.100 0.055 0.000 1.046 31 G HN 0.893 nan 8.290 nan 0.000 0.513 32 N N 0.553 119.291 118.700 0.064 0.000 2.426 32 N HA 0.333 5.075 4.740 0.003 0.000 0.257 32 N C -0.358 175.181 175.510 0.047 0.000 1.002 32 N CA -1.469 51.615 53.050 0.057 0.000 0.942 32 N CB 1.621 40.152 38.487 0.074 0.000 1.112 32 N HN 0.071 nan 8.380 nan 0.000 0.499 33 P HA -0.027 nan 4.420 nan 0.000 0.216 33 P C 0.952 178.268 177.300 0.027 0.000 1.153 33 P CA 0.858 63.974 63.100 0.027 0.000 0.844 33 P CB 0.249 31.961 31.700 0.019 0.000 0.787 34 S N -0.834 114.882 115.700 0.028 0.000 2.507 34 S HA 0.286 4.758 4.470 0.003 0.000 0.235 34 S C 1.221 175.840 174.600 0.032 0.000 0.988 34 S CA 0.904 59.120 58.200 0.027 0.000 0.944 34 S CB -0.591 62.624 63.200 0.025 0.000 0.762 34 S HN 0.621 nan 8.310 nan 0.000 0.526 35 G N 1.522 110.346 108.800 0.040 0.000 2.351 35 G HA2 0.179 4.141 3.960 0.003 0.000 0.353 35 G HA3 0.179 4.141 3.960 0.003 0.000 0.353 35 G C -1.698 173.239 174.900 0.062 0.000 1.358 35 G CA -1.032 44.094 45.100 0.042 0.000 0.995 35 G HN 0.124 nan 8.290 nan 0.000 0.611 36 K N 0.658 121.093 120.400 0.058 0.000 2.292 36 K HA 0.520 4.842 4.320 0.003 0.000 0.270 36 K C -0.720 175.922 176.600 0.070 0.000 1.062 36 K CA -0.408 55.928 56.287 0.081 0.000 0.916 36 K CB 1.212 33.742 32.500 0.050 0.000 1.166 36 K HN 0.554 nan 8.250 nan 0.000 0.458 37 E N 2.966 123.235 120.200 0.115 0.000 2.173 37 E HA 0.166 4.518 4.350 0.003 0.000 0.249 37 E C -0.773 175.910 176.600 0.139 0.000 0.923 37 E CA -0.747 55.713 56.400 0.100 0.000 0.754 37 E CB 1.528 31.285 29.700 0.096 0.000 1.177 37 E HN 0.309 nan 8.360 nan 0.000 0.430 38 V N 3.433 123.403 119.914 0.093 0.000 2.446 38 V HA 0.053 4.175 4.120 0.003 0.000 0.276 38 V C 0.265 176.423 176.094 0.107 0.000 1.030 38 V CA -0.138 62.225 62.300 0.105 0.000 1.033 38 V CB 0.111 31.922 31.823 -0.020 0.000 0.993 38 V HN 0.446 nan 8.190 nan 0.000 0.477 39 K N 6.422 126.907 120.400 0.141 0.000 2.159 39 K HA 0.622 4.944 4.320 0.003 0.000 0.266 39 K C -0.442 176.214 176.600 0.093 0.000 0.975 39 K CA -0.385 55.961 56.287 0.099 0.000 0.865 39 K CB 1.115 33.670 32.500 0.091 0.000 1.087 39 K HN 0.651 nan 8.250 nan 0.000 0.446 40 R N 2.341 122.881 120.500 0.065 0.000 2.686 40 R HA 0.742 5.084 4.340 0.003 0.000 0.283 40 R C -0.599 175.723 176.300 0.036 0.000 0.978 40 R CA -0.927 55.205 56.100 0.053 0.000 0.897 40 R CB 2.212 32.542 30.300 0.049 0.000 1.192 40 R HN 0.904 nan 8.270 nan 0.000 0.457 41 G N 0.646 109.461 108.800 0.025 0.000 2.348 41 G HA2 0.266 4.228 3.960 0.003 0.000 0.296 41 G HA3 0.266 4.228 3.960 0.003 0.000 0.296 41 G C -1.323 173.581 174.900 0.007 0.000 1.258 41 G CA -0.572 44.538 45.100 0.016 0.000 0.868 41 G HN 0.601 nan 8.290 nan 0.000 0.488 42 c N 0.214 118.816 118.600 0.003 0.000 2.364 42 c HA 0.870 5.442 4.570 0.003 0.000 0.356 42 c C 0.478 174.564 174.090 -0.008 0.000 1.201 42 c CA -0.210 56.117 56.329 -0.003 0.000 2.227 42 c CB 0.156 42.664 42.510 -0.002 0.000 2.387 42 c HN 1.074 nan 8.230 nan 0.000 0.546 43 V N -0.216 119.690 119.914 -0.014 0.000 3.012 43 V HA 0.810 4.932 4.120 0.003 0.000 0.307 43 V C 0.249 176.331 176.094 -0.020 0.000 1.166 43 V CA -0.245 62.043 62.300 -0.021 0.000 0.974 43 V CB 1.076 32.879 31.823 -0.032 0.000 1.040 43 V HN 0.968 nan 8.190 nan 0.000 0.428 44 A N 2.338 125.145 122.820 -0.021 0.000 1.929 44 A HA 0.361 4.683 4.320 0.003 0.000 0.216 44 A C 1.152 178.721 177.584 -0.024 0.000 1.176 44 A CA 1.802 53.828 52.037 -0.019 0.000 0.628 44 A CB -0.448 18.541 19.000 -0.017 0.000 0.816 44 A HN 1.653 nan 8.150 nan 0.000 0.444 45 T N -4.898 109.636 114.554 -0.032 0.000 2.900 45 T HA 0.383 4.735 4.350 0.003 0.000 0.303 45 T C -0.700 173.970 174.700 -0.049 0.000 1.142 45 T CA -0.577 61.501 62.100 -0.037 0.000 1.007 45 T CB 0.955 69.800 68.868 -0.038 0.000 1.156 45 T HN 0.254 nan 8.240 nan 0.000 0.490 46 c N 4.792 123.361 118.600 -0.052 0.000 2.610 46 c HA 0.422 4.994 4.570 0.003 0.000 0.382 46 c C -1.603 172.433 174.090 -0.090 0.000 1.287 46 c CA -1.246 55.044 56.329 -0.065 0.000 1.640 46 c CB -1.126 41.350 42.510 -0.056 0.000 2.335 46 c HN 0.715 nan 8.230 nan 0.000 0.577 47 P HA 0.159 nan 4.420 nan 0.000 0.267 47 P C -0.851 176.338 177.300 -0.185 0.000 1.200 47 P CA 0.141 63.139 63.100 -0.170 0.000 0.772 47 P CB 0.471 32.033 31.700 -0.230 0.000 0.855 48 K N 3.136 123.419 120.400 -0.194 0.000 2.270 48 K HA 0.417 4.739 4.320 0.003 0.000 0.276 48 K C -2.317 174.126 176.600 -0.263 0.000 1.023 48 K CA -1.579 54.603 56.287 -0.176 0.000 0.955 48 K CB -0.807 31.623 32.500 -0.116 0.000 0.975 48 K HN 0.243 nan 8.250 nan 0.000 0.471 49 P HA 0.101 nan 4.420 nan 0.000 0.275 49 P C -0.704 176.531 177.300 -0.108 0.000 1.228 49 P CA -0.448 62.531 63.100 -0.202 0.000 0.786 49 P CB 0.338 31.953 31.700 -0.140 0.000 0.927 50 W N 1.593 122.860 121.300 -0.055 0.000 2.166 50 W HA 0.169 4.830 4.660 0.002 0.000 0.364 50 W C 1.574 178.063 176.519 -0.049 0.000 1.344 50 W CA -0.640 56.679 57.345 -0.043 0.000 1.471 50 W CB -0.089 29.351 29.460 -0.033 0.000 1.220 50 W HN 0.333 nan 8.180 nan 0.000 0.666 51 K N 0.787 121.320 120.400 0.221 0.000 2.052 51 K HA -0.239 4.083 4.320 0.003 0.000 0.215 51 K C 1.035 177.670 176.600 0.059 0.000 1.053 51 K CA 1.705 58.047 56.287 0.093 0.000 0.934 51 K CB -0.603 31.926 32.500 0.048 0.000 0.717 51 K HN 0.316 nan 8.250 nan 0.000 0.450 52 N N 0.991 119.733 118.700 0.069 0.000 2.236 52 N HA 0.010 4.752 4.740 0.003 0.000 0.196 52 N C -0.466 175.042 175.510 -0.004 0.000 1.114 52 N CA 0.137 53.205 53.050 0.030 0.000 0.859 52 N CB 0.506 39.014 38.487 0.036 0.000 0.982 52 N HN 0.359 nan 8.380 nan 0.000 0.493 53 E N 0.347 120.548 120.200 0.001 0.000 2.301 53 E HA 0.294 4.646 4.350 0.003 0.000 0.275 53 E C -0.147 176.297 176.600 -0.259 0.000 1.030 53 E CA -0.223 56.118 56.400 -0.099 0.000 0.852 53 E CB 1.791 31.461 29.700 -0.050 0.000 1.060 53 E HN 0.072 nan 8.360 nan 0.000 0.401 54 I N 3.717 123.975 120.570 -0.520 0.000 2.339 54 I HA 0.212 4.384 4.170 0.003 0.000 0.290 54 I C -0.465 175.277 176.117 -0.626 0.000 0.994 54 I CA -0.658 60.209 61.300 -0.722 0.000 1.191 54 I CB 0.791 38.024 38.000 -1.280 0.000 1.343 54 I HN 0.277 nan 8.210 nan 0.000 0.458 55 I N 6.389 126.732 120.570 -0.377 0.000 2.354 55 I HA 0.327 4.499 4.170 0.003 0.000 0.292 55 I C -0.158 175.857 176.117 -0.169 0.000 0.989 55 I CA -0.365 60.793 61.300 -0.236 0.000 1.188 55 I CB 1.404 39.292 38.000 -0.187 0.000 1.342 55 I HN 0.652 nan 8.210 nan 0.000 0.457 56 Q N 5.387 125.144 119.800 -0.072 0.000 2.325 56 Q HA 0.515 4.857 4.340 0.003 0.000 0.270 56 Q C -1.696 174.311 176.000 0.012 0.000 1.020 56 Q CA -0.366 55.441 55.803 0.008 0.000 0.785 56 Q CB 1.997 30.819 28.738 0.140 0.000 1.259 56 Q HN 0.752 nan 8.270 nan 0.000 0.452 57 c N 3.040 121.636 118.600 -0.007 0.000 2.507 57 c HA 0.887 5.459 4.570 0.003 0.000 0.319 57 c C -0.235 173.850 174.090 -0.009 0.000 1.208 57 c CA -0.759 55.563 56.329 -0.012 0.000 1.619 57 c CB 0.214 42.707 42.510 -0.027 0.000 2.230 57 c HN 1.011 nan 8.230 nan 0.000 0.492 58 c N 0.327 118.921 118.600 -0.011 0.000 3.241 58 c HA 0.944 5.516 4.570 0.003 0.000 0.312 58 c C 0.165 174.245 174.090 -0.016 0.000 1.350 58 c CA -0.444 55.878 56.329 -0.013 0.000 1.415 58 c CB 1.005 43.507 42.510 -0.014 0.000 1.770 58 c HN 1.137 nan 8.230 nan 0.000 0.466 59 A N 0.667 123.478 122.820 -0.016 0.000 2.643 59 A HA 0.552 4.874 4.320 0.003 0.000 0.295 59 A C -0.053 177.522 177.584 -0.015 0.000 1.065 59 A CA -0.049 51.979 52.037 -0.015 0.000 0.986 59 A CB -0.140 18.852 19.000 -0.014 0.000 1.212 59 A HN 0.697 nan 8.150 nan 0.000 0.516 60 K N 1.036 121.425 120.400 -0.017 0.000 2.371 60 K HA 0.288 4.610 4.320 0.003 0.000 0.251 60 K C -1.438 175.150 176.600 -0.020 0.000 0.934 60 K CA -0.715 55.561 56.287 -0.017 0.000 0.798 60 K CB 1.635 34.123 32.500 -0.019 0.000 1.204 60 K HN 0.210 nan 8.250 nan 0.000 0.427 61 D N 2.770 123.160 120.400 -0.017 0.000 2.648 61 D HA -0.100 4.542 4.640 0.003 0.000 0.229 61 D C 0.388 176.672 176.300 -0.026 0.000 1.119 61 D CA 1.144 55.134 54.000 -0.017 0.000 0.850 61 D CB 0.303 41.096 40.800 -0.011 0.000 1.169 61 D HN 0.436 nan 8.370 nan 0.000 0.489 62 K N 0.389 120.771 120.400 -0.030 0.000 3.130 62 K HA -0.276 4.046 4.320 0.003 0.000 0.282 62 K C 1.336 177.885 176.600 -0.085 0.000 1.145 62 K CA 0.897 57.154 56.287 -0.049 0.000 0.831 62 K CB -2.184 30.294 32.500 -0.037 0.000 1.226 62 K HN 0.719 nan 8.250 nan 0.000 0.478 63 c N 0.455 119.015 118.600 -0.068 0.000 2.456 63 c HA -0.017 4.555 4.570 0.003 0.000 0.279 63 c C 1.445 175.476 174.090 -0.099 0.000 1.427 63 c CA 0.418 56.702 56.329 -0.076 0.000 1.778 63 c CB -0.918 41.565 42.510 -0.045 0.000 1.842 63 c HN 0.503 nan 8.230 nan 0.000 0.531 64 N N 2.249 120.893 118.700 -0.093 0.000 2.652 64 N HA 0.299 5.041 4.740 0.003 0.000 0.259 64 N C 0.295 175.714 175.510 -0.152 0.000 1.240 64 N CA 0.608 53.611 53.050 -0.077 0.000 0.951 64 N CB -0.417 38.053 38.487 -0.028 0.000 1.281 64 N HN 0.725 nan 8.380 nan 0.000 0.507 65 A N 0.000 122.651 122.820 -0.282 0.000 0.000 65 A HA 0.000 4.322 4.320 0.003 0.000 0.000 65 A CA 0.000 51.714 52.037 -0.539 0.000 0.000 65 A CB 0.000 18.584 19.000 -0.693 0.000 0.000 65 A HN 0.000 nan 8.150 nan 0.000 0.000