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_B 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 -0.003 0.000 0.893 1 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 1 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 2 K N 2.496 122.893 120.400 -0.005 0.000 2.375 2 K HA 0.766 5.086 4.320 0.000 0.000 0.249 2 K C -1.268 175.328 176.600 -0.007 0.000 0.942 2 K CA -0.791 55.493 56.287 -0.003 0.000 0.806 2 K CB 2.175 34.674 32.500 -0.002 0.000 1.227 2 K HN 0.534 nan 8.250 nan 0.000 0.430 3 c N 1.859 120.457 118.600 -0.004 0.000 2.898 3 c HA 0.462 5.032 4.570 0.000 0.000 0.304 3 c C -0.383 173.706 174.090 -0.001 0.000 1.237 3 c CA -1.128 55.196 56.329 -0.008 0.000 1.529 3 c CB 0.877 43.385 42.510 -0.005 0.000 2.021 3 c HN 0.741 nan 8.230 nan 0.000 0.474 4 L N 2.899 124.117 121.223 -0.009 0.000 2.456 4 L HA 0.253 4.593 4.340 0.000 0.000 0.272 4 L C 1.165 178.051 176.870 0.026 0.000 1.189 4 L CA 0.212 55.060 54.840 0.014 0.000 0.846 4 L CB 0.390 42.449 42.059 -0.001 0.000 1.111 4 L HN 0.785 nan 8.230 nan 0.000 0.475 5 I N -1.479 119.115 120.570 0.040 0.000 3.790 5 I HA 0.262 4.432 4.170 0.000 0.000 0.305 5 I C 0.305 176.453 176.117 0.051 0.000 1.253 5 I CA 0.104 61.428 61.300 0.039 0.000 1.355 5 I CB 0.270 38.288 38.000 0.030 0.000 1.137 5 I HN 0.440 nan 8.210 nan 0.000 0.435 6 K N 0.561 121.003 120.400 0.069 0.000 2.498 6 K HA 0.529 4.849 4.320 0.000 0.000 0.254 6 K C -2.055 174.637 176.600 0.152 0.000 0.933 6 K CA -0.683 55.652 56.287 0.079 0.000 0.806 6 K CB 2.951 35.477 32.500 0.043 0.000 1.301 6 K HN 0.048 nan 8.250 nan 0.000 0.432 7 Y N 0.870 121.157 120.300 -0.021 0.000 2.436 7 Y HA 0.333 4.883 4.550 0.000 0.000 0.327 7 Y C -1.273 174.606 175.900 -0.036 0.000 1.138 7 Y CA -0.384 57.700 58.100 -0.027 0.000 1.042 7 Y CB 1.441 39.883 38.460 -0.030 0.000 1.302 7 Y HN 0.744 nan 8.280 nan 0.000 0.439 8 S N 3.544 118.818 115.700 -0.710 0.000 2.806 8 S HA 0.372 4.842 4.470 0.000 0.000 0.306 8 S C 0.035 174.050 174.600 -0.975 0.000 1.167 8 S CA -0.836 56.926 58.200 -0.730 0.000 0.847 8 S CB 1.887 64.896 63.200 -0.319 0.000 1.216 8 S HN 0.650 nan 8.310 nan 0.000 0.532 9 Q N -0.114 119.379 119.800 -0.512 0.000 2.224 9 Q HA 0.091 4.431 4.340 0.000 0.000 0.203 9 Q C 1.747 177.617 176.000 -0.218 0.000 0.970 9 Q CA 1.568 57.186 55.803 -0.309 0.000 0.865 9 Q CB -0.410 28.241 28.738 -0.144 0.000 0.922 9 Q HN 0.842 nan 8.270 nan 0.000 0.445 10 A N -0.285 122.412 122.820 -0.206 0.000 2.390 10 A HA 0.167 4.487 4.320 0.000 0.000 0.232 10 A C 0.094 177.607 177.584 -0.118 0.000 1.233 10 A CA -0.120 51.841 52.037 -0.128 0.000 0.907 10 A CB 0.441 19.383 19.000 -0.098 0.000 0.967 10 A HN 0.095 nan 8.150 nan 0.000 0.512 11 N N 0.125 118.725 118.700 -0.167 0.000 2.446 11 N HA 0.408 5.148 4.740 0.000 0.000 0.272 11 N C -1.644 173.797 175.510 -0.116 0.000 1.127 11 N CA -0.334 52.648 53.050 -0.113 0.000 0.896 11 N CB 1.695 40.123 38.487 -0.098 0.000 1.658 11 N HN 0.503 nan 8.380 nan 0.000 0.483 12 E N -0.628 119.559 120.200 -0.022 0.000 2.378 12 E HA 0.669 5.019 4.350 0.000 0.000 0.283 12 E C -1.610 175.021 176.600 0.051 0.000 0.979 12 E CA -0.798 55.636 56.400 0.057 0.000 0.795 12 E CB 1.083 30.889 29.700 0.176 0.000 1.221 12 E HN 0.273 nan 8.360 nan 0.000 0.428 13 S N 1.127 116.863 115.700 0.060 0.000 2.513 13 S HA 0.778 5.249 4.470 0.000 0.000 0.299 13 S C -0.839 173.790 174.600 0.048 0.000 1.087 13 S CA -0.670 57.556 58.200 0.043 0.000 1.012 13 S CB 1.615 64.833 63.200 0.030 0.000 1.044 13 S HN 0.681 nan 8.310 nan 0.000 0.485 14 S N 1.213 116.934 115.700 0.035 0.000 2.697 14 S HA 0.852 5.322 4.470 0.000 0.000 0.289 14 S C -1.305 173.306 174.600 0.019 0.000 1.149 14 S CA -1.171 57.045 58.200 0.027 0.000 0.850 14 S CB 1.614 64.827 63.200 0.023 0.000 1.151 14 S HN 0.850 nan 8.310 nan 0.000 0.491 15 K N -0.556 119.853 120.400 0.014 0.000 2.512 15 K HA 0.617 4.937 4.320 0.000 0.000 0.263 15 K C -1.363 175.242 176.600 0.007 0.000 0.966 15 K CA -0.737 55.557 56.287 0.011 0.000 0.851 15 K CB 1.451 33.959 32.500 0.012 0.000 1.395 15 K HN 0.472 nan 8.250 nan 0.000 0.440 16 T N 1.578 116.136 114.554 0.006 0.000 2.851 16 T HA 0.168 4.519 4.350 0.000 0.000 0.298 16 T C 0.039 174.742 174.700 0.005 0.000 0.977 16 T CA -0.406 61.696 62.100 0.005 0.000 1.126 16 T CB 0.080 68.950 68.868 0.004 0.000 0.916 16 T HN 0.536 nan 8.240 nan 0.000 0.529 17 c N 5.804 124.406 118.600 0.003 0.000 2.605 17 c HA 0.347 4.917 4.570 0.000 0.000 0.404 17 c C -1.389 172.703 174.090 0.004 0.000 1.284 17 c CA -1.200 55.131 56.329 0.004 0.000 2.199 17 c CB -0.432 42.079 42.510 0.002 0.000 2.647 17 c HN 0.689 nan 8.230 nan 0.000 0.604 18 P HA 0.157 nan 4.420 nan 0.000 0.273 18 P C -0.417 176.885 177.300 0.004 0.000 1.250 18 P CA -0.119 62.985 63.100 0.005 0.000 0.793 18 P CB 0.221 31.925 31.700 0.007 0.000 1.011 19 S N -0.310 115.393 115.700 0.004 0.000 2.558 19 S HA 0.357 4.827 4.470 0.000 0.000 0.288 19 S C 1.377 175.979 174.600 0.003 0.000 1.318 19 S CA 0.341 58.543 58.200 0.003 0.000 1.056 19 S CB -0.328 62.874 63.200 0.003 0.000 0.853 19 S HN 0.999 nan 8.310 nan 0.000 0.505 20 G N 1.702 110.503 108.800 0.002 0.000 2.232 20 G HA2 -0.199 3.761 3.960 0.000 0.000 0.226 20 G HA3 -0.199 3.761 3.960 0.000 0.000 0.226 20 G C -0.270 174.631 174.900 0.002 0.000 0.996 20 G CA -0.264 44.838 45.100 0.002 0.000 0.626 20 G HN 0.741 nan 8.290 nan 0.000 0.509 21 Q N 0.164 119.965 119.800 0.001 0.000 2.413 21 Q HA 0.680 5.020 4.340 0.000 0.000 0.258 21 Q C 0.413 176.412 176.000 -0.002 0.000 1.037 21 Q CA -0.456 55.347 55.803 0.000 0.000 0.764 21 Q CB 1.298 30.037 28.738 0.002 0.000 1.217 21 Q HN 0.389 nan 8.270 nan 0.000 0.490 22 L N 2.022 123.243 121.223 -0.003 0.000 2.959 22 L HA 0.291 4.631 4.340 0.000 0.000 0.259 22 L C -0.602 176.264 176.870 -0.007 0.000 1.185 22 L CA -0.002 54.835 54.840 -0.005 0.000 0.998 22 L CB 0.499 42.555 42.059 -0.005 0.000 1.337 22 L HN 0.380 nan 8.230 nan 0.000 0.555 23 L N -0.274 120.945 121.223 -0.008 0.000 2.334 23 L HA 0.466 4.806 4.340 0.000 0.000 0.273 23 L C -0.388 176.476 176.870 -0.010 0.000 1.013 23 L CA -0.356 54.477 54.840 -0.011 0.000 0.816 23 L CB 1.857 43.909 42.059 -0.013 0.000 1.278 23 L HN -0.025 nan 8.230 nan 0.000 0.431 24 c N 2.800 121.393 118.600 -0.012 0.000 2.391 24 c HA 0.727 5.297 4.570 0.000 0.000 0.339 24 c C -0.126 173.960 174.090 -0.006 0.000 1.205 24 c CA -0.879 55.444 56.329 -0.010 0.000 1.937 24 c CB 1.225 43.725 42.510 -0.015 0.000 2.341 24 c HN 0.611 nan 8.230 nan 0.000 0.516 25 L N 3.014 124.238 121.223 0.000 0.000 2.346 25 L HA 0.627 4.967 4.340 0.000 0.000 0.276 25 L C -0.399 176.493 176.870 0.037 0.000 1.006 25 L CA -0.082 54.763 54.840 0.007 0.000 0.817 25 L CB 0.952 43.007 42.059 -0.006 0.000 1.272 25 L HN 0.720 nan 8.230 nan 0.000 0.421 26 K N 4.646 125.093 120.400 0.079 0.000 2.463 26 K HA 0.499 4.819 4.320 0.000 0.000 0.255 26 K C -1.506 175.243 176.600 0.249 0.000 0.942 26 K CA -0.730 55.657 56.287 0.167 0.000 0.814 26 K CB 1.320 33.937 32.500 0.194 0.000 1.122 26 K HN 0.679 nan 8.250 nan 0.000 0.425 27 K N 4.577 125.123 120.400 0.243 0.000 2.378 27 K HA 0.493 4.813 4.320 0.000 0.000 0.252 27 K C -1.780 175.014 176.600 0.323 0.000 0.931 27 K CA -0.624 55.744 56.287 0.135 0.000 0.794 27 K CB 1.010 33.493 32.500 -0.028 0.000 1.181 27 K HN 0.646 nan 8.250 nan 0.000 0.425 28 W N 1.535 122.812 121.300 -0.038 0.000 2.959 28 W HA 0.439 5.098 4.660 -0.001 0.000 0.358 28 W C -1.469 175.043 176.519 -0.013 0.000 1.228 28 W CA -0.819 56.517 57.345 -0.016 0.000 1.183 28 W CB 0.600 30.056 29.460 -0.006 0.000 1.467 28 W HN 0.324 nan 8.180 nan 0.000 0.578 29 E N 1.483 121.777 120.200 0.157 0.000 2.242 29 E HA 0.397 4.747 4.350 0.000 0.000 0.275 29 E C -0.437 176.224 176.600 0.102 0.000 1.002 29 E CA -1.077 55.348 56.400 0.042 0.000 0.841 29 E CB 2.295 32.042 29.700 0.079 0.000 1.109 29 E HN 0.397 nan 8.360 nan 0.000 0.394 30 I N 1.013 121.590 120.570 0.011 0.000 2.496 30 I HA 0.073 4.243 4.170 0.000 0.000 0.285 30 I C 1.192 177.356 176.117 0.079 0.000 1.080 30 I CA 0.146 61.482 61.300 0.060 0.000 1.404 30 I CB 0.235 38.240 38.000 0.007 0.000 1.403 30 I HN 0.675 nan 8.210 nan 0.000 0.539 31 G N 5.537 114.395 108.800 0.098 0.000 2.072 31 G HA2 -0.271 3.689 3.960 0.000 0.000 0.242 31 G HA3 -0.271 3.689 3.960 0.000 0.000 0.242 31 G C -0.106 174.828 174.900 0.057 0.000 0.694 31 G CA 0.133 45.275 45.100 0.071 0.000 1.084 31 G HN 0.758 nan 8.290 nan 0.000 0.350 32 N N 1.120 119.857 118.700 0.062 0.000 2.457 32 N HA 0.454 5.194 4.740 0.000 0.000 0.290 32 N C -2.247 173.289 175.510 0.045 0.000 1.232 32 N CA -1.878 51.204 53.050 0.052 0.000 0.852 32 N CB 1.939 40.464 38.487 0.062 0.000 1.313 32 N HN -0.073 nan 8.380 nan 0.000 0.522 33 P HA 0.077 nan 4.420 nan 0.000 0.248 33 P C -1.133 176.190 177.300 0.037 0.000 1.553 33 P CA 0.663 63.782 63.100 0.032 0.000 0.901 33 P CB -0.176 31.541 31.700 0.027 0.000 1.816 34 S N -0.459 115.269 115.700 0.046 0.000 2.583 34 S HA 0.551 5.021 4.470 0.000 0.000 0.294 34 S C 0.191 174.830 174.600 0.066 0.000 1.121 34 S CA 0.172 58.405 58.200 0.054 0.000 0.910 34 S CB 0.819 64.058 63.200 0.064 0.000 1.102 34 S HN 0.254 nan 8.310 nan 0.000 0.451 35 G N 2.663 111.497 108.800 0.055 0.000 3.732 35 G HA2 0.013 3.973 3.960 0.000 0.000 0.220 35 G HA3 0.013 3.973 3.960 0.000 0.000 0.220 35 G C -0.185 174.733 174.900 0.030 0.000 0.903 35 G CA -0.001 45.122 45.100 0.039 0.000 0.896 35 G HN 0.862 nan 8.290 nan 0.000 0.685 36 K N 1.019 121.436 120.400 0.028 0.000 3.356 36 K HA -0.223 4.098 4.320 0.000 0.000 0.270 36 K C 0.567 177.188 176.600 0.035 0.000 0.901 36 K CA 1.249 57.545 56.287 0.015 0.000 0.688 36 K CB -0.767 31.720 32.500 -0.022 0.000 1.460 36 K HN 0.858 nan 8.250 nan 0.000 0.458 37 E N 0.517 120.755 120.200 0.064 0.000 2.110 37 E HA 0.135 4.485 4.350 0.000 0.000 0.300 37 E C -0.525 176.138 176.600 0.105 0.000 1.278 37 E CA -0.449 55.994 56.400 0.073 0.000 1.365 37 E CB 0.397 30.141 29.700 0.074 0.000 1.283 37 E HN 0.052 nan 8.360 nan 0.000 0.490 38 V N 4.054 124.020 119.914 0.087 0.000 2.389 38 V HA 0.116 4.236 4.120 0.000 0.000 0.264 38 V C 0.411 176.564 176.094 0.097 0.000 1.049 38 V CA -0.534 61.836 62.300 0.117 0.000 0.932 38 V CB 0.752 32.594 31.823 0.032 0.000 1.011 38 V HN 0.418 nan 8.190 nan 0.000 0.475 39 K N 5.789 126.258 120.400 0.115 0.000 2.249 39 K HA 0.596 4.916 4.320 0.000 0.000 0.280 39 K C -0.264 176.383 176.600 0.078 0.000 1.033 39 K CA -0.340 55.995 56.287 0.080 0.000 0.946 39 K CB 1.506 34.044 32.500 0.063 0.000 1.005 39 K HN 0.572 nan 8.250 nan 0.000 0.469 40 R N 0.165 120.699 120.500 0.056 0.000 2.673 40 R HA 0.644 4.984 4.340 0.000 0.000 0.281 40 R C -0.302 176.017 176.300 0.032 0.000 0.991 40 R CA -0.759 55.369 56.100 0.046 0.000 0.896 40 R CB 2.319 32.646 30.300 0.046 0.000 1.201 40 R HN 0.898 nan 8.270 nan 0.000 0.457 41 G N 0.608 109.421 108.800 0.022 0.000 2.323 41 G HA2 0.195 4.155 3.960 0.000 0.000 0.291 41 G HA3 0.195 4.155 3.960 0.000 0.000 0.291 41 G C -1.330 173.575 174.900 0.008 0.000 1.278 41 G CA -0.749 44.360 45.100 0.016 0.000 0.860 41 G HN 0.619 nan 8.290 nan 0.000 0.504 42 c N 0.084 118.688 118.600 0.007 0.000 2.398 42 c HA 0.866 5.436 4.570 0.000 0.000 0.364 42 c C 0.663 174.754 174.090 0.001 0.000 1.219 42 c CA 0.004 56.335 56.329 0.002 0.000 2.312 42 c CB 0.089 42.601 42.510 0.003 0.000 2.428 42 c HN 1.271 nan 8.230 nan 0.000 0.564 43 V N -0.215 119.697 119.914 -0.004 0.000 3.049 43 V HA 0.842 4.962 4.120 0.000 0.000 0.309 43 V C 0.208 176.298 176.094 -0.005 0.000 1.148 43 V CA -0.166 62.130 62.300 -0.005 0.000 0.990 43 V CB 1.092 32.906 31.823 -0.014 0.000 1.039 43 V HN 0.971 nan 8.190 nan 0.000 0.430 44 A N 2.413 125.231 122.820 -0.003 0.000 1.854 44 A HA 0.312 4.632 4.320 0.000 0.000 0.214 44 A C 1.143 178.724 177.584 -0.006 0.000 1.192 44 A CA 1.836 53.871 52.037 -0.002 0.000 0.611 44 A CB -0.524 18.477 19.000 0.002 0.000 0.832 44 A HN 1.137 nan 8.150 nan 0.000 0.442 45 T N -2.043 112.506 114.554 -0.009 0.000 2.908 45 T HA 0.385 4.735 4.350 0.000 0.000 0.290 45 T C -0.578 174.107 174.700 -0.025 0.000 1.034 45 T CA -0.577 61.515 62.100 -0.013 0.000 1.010 45 T CB 1.423 70.285 68.868 -0.009 0.000 1.068 45 T HN 0.237 nan 8.240 nan 0.000 0.481 46 c N 4.819 123.400 118.600 -0.032 0.000 2.619 46 c HA 0.372 4.942 4.570 0.000 0.000 0.389 46 c C -1.662 172.389 174.090 -0.066 0.000 1.314 46 c CA -1.405 54.894 56.329 -0.049 0.000 1.678 46 c CB -1.105 41.377 42.510 -0.047 0.000 2.398 46 c HN 0.623 nan 8.230 nan 0.000 0.582 47 P HA 0.151 nan 4.420 nan 0.000 0.272 47 P C -0.980 176.224 177.300 -0.160 0.000 1.230 47 P CA -0.132 62.893 63.100 -0.124 0.000 0.788 47 P CB 0.490 32.080 31.700 -0.185 0.000 0.949 48 K N 2.705 123.024 120.400 -0.136 0.000 2.339 48 K HA 0.247 4.567 4.320 0.000 0.000 0.286 48 K C -2.094 174.337 176.600 -0.283 0.000 1.050 48 K CA -1.653 54.559 56.287 -0.126 0.000 0.956 48 K CB -0.161 32.329 32.500 -0.015 0.000 0.990 48 K HN 0.282 nan 8.250 nan 0.000 0.475 49 P HA 0.015 nan 4.420 nan 0.000 0.268 49 P C -0.822 176.364 177.300 -0.191 0.000 1.205 49 P CA -0.117 62.777 63.100 -0.343 0.000 0.771 49 P CB 0.305 31.866 31.700 -0.232 0.000 0.858 50 W N 1.518 122.785 121.300 -0.056 0.000 2.485 50 W HA 0.318 4.979 4.660 0.001 0.000 0.364 50 W C 1.469 177.958 176.519 -0.050 0.000 1.171 50 W CA -0.887 56.432 57.345 -0.043 0.000 1.304 50 W CB -0.221 29.219 29.460 -0.033 0.000 1.335 50 W HN 0.332 nan 8.180 nan 0.000 0.643 51 K N 0.722 121.250 120.400 0.214 0.000 2.090 51 K HA -0.261 4.059 4.320 0.000 0.000 0.218 51 K C 0.978 177.605 176.600 0.045 0.000 1.055 51 K CA 1.787 58.130 56.287 0.093 0.000 0.941 51 K CB -0.398 32.144 32.500 0.070 0.000 0.722 51 K HN 0.340 nan 8.250 nan 0.000 0.458 52 N N 1.273 120.006 118.700 0.055 0.000 2.268 52 N HA 0.010 4.750 4.740 0.000 0.000 0.204 52 N C -0.529 174.947 175.510 -0.056 0.000 1.124 52 N CA 0.207 53.262 53.050 0.008 0.000 0.838 52 N CB 0.464 38.970 38.487 0.031 0.000 0.994 52 N HN 0.319 nan 8.380 nan 0.000 0.489 53 E N 0.543 120.687 120.200 -0.093 0.000 2.249 53 E HA 0.272 4.623 4.350 0.000 0.000 0.280 53 E C -0.085 176.311 176.600 -0.341 0.000 1.016 53 E CA -0.414 55.851 56.400 -0.225 0.000 0.830 53 E CB 1.916 31.453 29.700 -0.271 0.000 1.081 53 E HN 0.019 nan 8.360 nan 0.000 0.395 54 I N 4.297 124.519 120.570 -0.579 0.000 2.321 54 I HA 0.253 4.423 4.170 0.000 0.000 0.291 54 I C -0.117 175.566 176.117 -0.724 0.000 0.998 54 I CA -0.557 60.277 61.300 -0.776 0.000 1.227 54 I CB 0.615 37.772 38.000 -1.404 0.000 1.368 54 I HN 0.370 nan 8.210 nan 0.000 0.466 55 I N 6.103 126.398 120.570 -0.458 0.000 2.359 55 I HA 0.349 4.519 4.170 0.000 0.000 0.294 55 I C 0.039 176.031 176.117 -0.208 0.000 0.987 55 I CA -0.392 60.726 61.300 -0.304 0.000 1.225 55 I CB 1.567 39.414 38.000 -0.255 0.000 1.366 55 I HN 0.624 nan 8.210 nan 0.000 0.466 56 Q N 5.348 125.097 119.800 -0.086 0.000 2.323 56 Q HA 0.518 4.858 4.340 0.000 0.000 0.271 56 Q C -1.885 174.121 176.000 0.010 0.000 1.048 56 Q CA -0.352 55.458 55.803 0.011 0.000 0.792 56 Q CB 2.520 31.364 28.738 0.177 0.000 1.280 56 Q HN 0.778 nan 8.270 nan 0.000 0.441 57 c N 2.603 121.200 118.600 -0.006 0.000 2.712 57 c HA 0.879 5.449 4.570 0.000 0.000 0.308 57 c C -0.280 173.805 174.090 -0.008 0.000 1.201 57 c CA -0.653 55.669 56.329 -0.012 0.000 1.554 57 c CB 0.616 43.110 42.510 -0.027 0.000 2.117 57 c HN 1.016 nan 8.230 nan 0.000 0.480 58 c N 0.036 118.630 118.600 -0.010 0.000 3.318 58 c HA 0.946 5.516 4.570 0.000 0.000 0.322 58 c C 0.156 174.237 174.090 -0.015 0.000 1.398 58 c CA -0.457 55.864 56.329 -0.012 0.000 1.339 58 c CB 1.023 43.524 42.510 -0.015 0.000 1.668 58 c HN 1.153 nan 8.230 nan 0.000 0.462 59 A N 0.375 123.187 122.820 -0.015 0.000 2.643 59 A HA 0.568 4.888 4.320 0.000 0.000 0.295 59 A C -0.044 177.532 177.584 -0.014 0.000 1.065 59 A CA -0.108 51.921 52.037 -0.013 0.000 0.986 59 A CB -0.162 18.831 19.000 -0.011 0.000 1.212 59 A HN 0.738 nan 8.150 nan 0.000 0.516 60 K N 0.532 120.921 120.400 -0.018 0.000 2.477 60 K HA 0.317 4.637 4.320 0.000 0.000 0.255 60 K C -1.617 174.969 176.600 -0.024 0.000 0.952 60 K CA -0.930 55.346 56.287 -0.019 0.000 0.826 60 K CB 1.735 34.222 32.500 -0.021 0.000 1.331 60 K HN 0.148 nan 8.250 nan 0.000 0.437 61 D N 2.499 122.887 120.400 -0.021 0.000 2.493 61 D HA -0.011 4.629 4.640 0.000 0.000 0.240 61 D C 0.075 176.355 176.300 -0.033 0.000 1.142 61 D CA 0.905 54.892 54.000 -0.021 0.000 0.872 61 D CB 0.394 41.185 40.800 -0.015 0.000 1.173 61 D HN 0.423 nan 8.370 nan 0.000 0.467 62 K N 0.444 120.821 120.400 -0.038 0.000 3.088 62 K HA -0.248 4.072 4.320 0.000 0.000 0.273 62 K C 1.159 177.699 176.600 -0.100 0.000 1.111 62 K CA 0.784 57.034 56.287 -0.062 0.000 0.803 62 K CB -2.236 30.233 32.500 -0.052 0.000 1.226 62 K HN 0.687 nan 8.250 nan 0.000 0.485 63 c N 0.021 118.575 118.600 -0.078 0.000 2.481 63 c HA 0.018 4.589 4.570 0.000 0.000 0.275 63 c C 1.405 175.434 174.090 -0.103 0.000 1.419 63 c CA 0.216 56.494 56.329 -0.085 0.000 1.773 63 c CB -0.837 41.642 42.510 -0.051 0.000 1.862 63 c HN 0.519 nan 8.230 nan 0.000 0.530 64 N N 2.311 120.955 118.700 -0.094 0.000 2.906 64 N HA 0.295 5.036 4.740 0.000 0.000 0.282 64 N C 0.227 175.651 175.510 -0.143 0.000 1.293 64 N CA 0.620 53.625 53.050 -0.075 0.000 1.059 64 N CB -0.360 38.111 38.487 -0.027 0.000 1.388 64 N HN 0.724 nan 8.380 nan 0.000 0.533 65 A N 0.000 122.665 122.820 -0.259 0.000 0.000 65 A HA 0.000 4.320 4.320 0.000 0.000 0.000 65 A CA 0.000 51.757 52.037 -0.467 0.000 0.000 65 A CB 0.000 18.518 19.000 -0.804 0.000 0.000 65 A HN 0.000 nan 8.150 nan 0.000 0.000