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 1zyw_1_A DATA FIRST_RESID 1 DATA SEQUENCE NSVRDAYIAD SHNcVYEcAR NEYcNDLcTK NGAKSGYcQW VGKYGNGcWc DATA SEQUENCE IELPDNVPIK VGGKcH 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.504 175.510 -0.011 0.000 1.280 1 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 1 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 2 S N -0.541 115.151 115.700 -0.013 0.000 2.556 2 S HA 0.190 4.665 4.470 0.007 0.000 0.216 2 S C 0.725 175.309 174.600 -0.027 0.000 0.970 2 S CA -0.188 58.001 58.200 -0.019 0.000 0.912 2 S CB 0.178 63.368 63.200 -0.017 0.000 0.790 2 S HN 0.504 nan 8.310 nan 0.000 0.504 3 V N 0.243 120.140 119.914 -0.028 0.000 3.040 3 V HA 0.896 5.020 4.120 0.007 0.000 0.312 3 V C -1.078 174.989 176.094 -0.045 0.000 1.115 3 V CA -1.257 61.018 62.300 -0.042 0.000 0.998 3 V CB 2.286 34.086 31.823 -0.038 0.000 1.042 3 V HN 0.267 nan 8.190 nan 0.000 0.433 4 R N 0.401 120.857 120.500 -0.074 0.000 2.663 4 R HA 0.545 4.889 4.340 0.007 0.000 0.267 4 R C -2.106 174.099 176.300 -0.159 0.000 1.038 4 R CA -0.497 55.553 56.100 -0.083 0.000 0.886 4 R CB 1.375 31.631 30.300 -0.074 0.000 1.249 4 R HN 0.689 nan 8.270 nan 0.000 0.463 5 D N 0.661 120.964 120.400 -0.162 0.000 2.249 5 D HA 0.741 5.385 4.640 0.007 0.000 0.246 5 D C -0.398 175.459 176.300 -0.738 0.000 1.114 5 D CA 0.168 53.962 54.000 -0.345 0.000 0.854 5 D CB 1.662 42.468 40.800 0.010 0.000 1.132 5 D HN 0.782 nan 8.370 nan 0.000 0.461 6 A N 1.768 123.764 122.820 -1.373 0.000 2.515 6 A HA 0.403 4.727 4.320 0.007 0.000 0.292 6 A C -1.677 175.239 177.584 -1.113 0.000 1.065 6 A CA -0.875 50.359 52.037 -1.338 0.000 0.641 6 A CB 0.277 19.020 19.000 -0.429 0.000 1.306 6 A HN 0.383 nan 8.150 nan 0.000 0.441 7 Y N 0.552 120.572 120.300 -0.468 0.000 2.465 7 Y HA 0.353 4.909 4.550 0.010 0.000 0.331 7 Y C 0.981 176.788 175.900 -0.154 0.000 1.102 7 Y CA 0.726 58.753 58.100 -0.122 0.000 1.358 7 Y CB 0.631 39.153 38.460 0.104 0.000 1.213 7 Y HN 0.608 nan 8.280 nan 0.000 0.525 8 I N 3.424 123.998 120.570 0.006 0.000 2.754 8 I HA 0.372 4.546 4.170 0.007 0.000 0.285 8 I C -0.095 176.125 176.117 0.171 0.000 1.166 8 I CA 0.106 61.414 61.300 0.013 0.000 1.417 8 I CB 0.352 38.297 38.000 -0.091 0.000 1.382 8 I HN 0.722 nan 8.210 nan 0.000 0.588 9 A N 5.445 128.345 122.820 0.134 0.000 2.479 9 A HA 0.578 4.902 4.320 0.007 0.000 0.296 9 A C -1.058 176.619 177.584 0.155 0.000 1.121 9 A CA -0.747 51.349 52.037 0.099 0.000 0.743 9 A CB 1.186 20.160 19.000 -0.044 0.000 1.323 9 A HN 0.779 nan 8.150 nan 0.000 0.415 10 D N -0.342 120.052 120.400 -0.009 0.000 2.478 10 D HA 0.263 4.907 4.640 0.007 0.000 0.274 10 D C 1.154 177.448 176.300 -0.010 0.000 1.234 10 D CA 0.336 54.345 54.000 0.015 0.000 1.069 10 D CB 0.016 40.731 40.800 -0.141 0.000 1.113 10 D HN 0.447 nan 8.370 nan 0.000 0.571 11 S N -2.292 113.401 115.700 -0.011 0.000 2.607 11 S HA -0.061 4.414 4.470 0.007 0.000 0.224 11 S C 0.577 175.038 174.600 -0.232 0.000 0.969 11 S CA 0.254 58.386 58.200 -0.112 0.000 0.927 11 S CB -0.789 62.319 63.200 -0.152 0.000 0.772 11 S HN 0.520 nan 8.310 nan 0.000 0.533 12 H N 0.935 119.904 119.070 -0.168 0.000 2.594 12 H HA 0.379 4.939 4.556 0.007 0.000 0.279 12 H C 0.495 175.396 175.328 -0.712 0.000 1.042 12 H CA -0.055 55.786 56.048 -0.345 0.000 1.177 12 H CB 0.104 29.710 29.762 -0.260 0.000 1.524 12 H HN 0.413 nan 8.280 nan 0.000 0.537 13 N N 0.073 118.576 118.700 -0.327 0.000 2.783 13 N HA -0.180 4.565 4.740 0.007 0.000 0.247 13 N C -1.612 173.715 175.510 -0.305 0.000 1.089 13 N CA 0.470 53.334 53.050 -0.310 0.000 0.690 13 N CB -1.683 36.613 38.487 -0.317 0.000 0.991 13 N HN 0.306 nan 8.380 nan 0.000 0.552 14 c N 0.243 118.687 118.600 -0.261 0.000 2.417 14 c HA 0.752 5.326 4.570 0.007 0.000 0.324 14 c C 1.135 175.072 174.090 -0.254 0.000 1.240 14 c CA -1.106 55.063 56.329 -0.266 0.000 1.632 14 c CB 0.631 42.978 42.510 -0.272 0.000 2.241 14 c HN 0.344 nan 8.230 nan 0.000 0.499 15 V N 1.167 120.952 119.914 -0.215 0.000 3.237 15 V HA 0.303 4.428 4.120 0.007 0.000 0.305 15 V C -0.884 175.172 176.094 -0.063 0.000 1.096 15 V CA -0.100 62.155 62.300 -0.074 0.000 1.130 15 V CB 0.205 31.995 31.823 -0.054 0.000 1.048 15 V HN 0.737 nan 8.190 nan 0.000 0.484 16 Y N 1.450 121.781 120.300 0.053 0.000 2.404 16 Y HA 0.418 4.974 4.550 0.009 0.000 0.344 16 Y C 0.931 176.898 175.900 0.112 0.000 0.970 16 Y CA -0.187 57.968 58.100 0.090 0.000 1.180 16 Y CB 0.494 39.028 38.460 0.123 0.000 1.138 16 Y HN 0.754 nan 8.280 nan 0.000 0.510 17 E N 2.761 123.061 120.200 0.167 0.000 2.409 17 E HA 0.342 4.696 4.350 0.007 0.000 0.257 17 E C -0.657 175.980 176.600 0.062 0.000 1.150 17 E CA -0.112 56.338 56.400 0.084 0.000 0.942 17 E CB 0.616 30.328 29.700 0.019 0.000 0.979 17 E HN 0.699 nan 8.360 nan 0.000 0.447 18 c N -1.706 116.859 118.600 -0.057 0.000 3.082 18 c HA 0.765 5.339 4.570 0.007 0.000 0.324 18 c C 0.526 174.523 174.090 -0.154 0.000 1.210 18 c CA -0.530 55.723 56.329 -0.128 0.000 1.366 18 c CB 0.719 43.201 42.510 -0.047 0.000 1.756 18 c HN 0.764 nan 8.230 nan 0.000 0.485 19 A N 1.087 123.862 122.820 -0.076 0.000 2.287 19 A HA 0.518 4.842 4.320 0.007 0.000 0.214 19 A C 0.689 178.453 177.584 0.299 0.000 1.228 19 A CA 0.041 52.170 52.037 0.153 0.000 0.939 19 A CB 0.220 19.270 19.000 0.083 0.000 0.992 19 A HN 0.857 nan 8.150 nan 0.000 0.502 20 R N -0.229 120.375 120.500 0.174 0.000 2.686 20 R HA 0.348 4.693 4.340 0.007 0.000 0.283 20 R C -0.295 176.129 176.300 0.207 0.000 0.978 20 R CA -0.835 55.414 56.100 0.248 0.000 0.897 20 R CB 1.016 31.428 30.300 0.187 0.000 1.192 20 R HN 0.105 nan 8.270 nan 0.000 0.457 21 N N 1.495 120.348 118.700 0.255 0.000 2.166 21 N HA -0.193 4.551 4.740 0.007 0.000 0.186 21 N C 1.385 176.988 175.510 0.154 0.000 1.019 21 N CA 1.446 54.616 53.050 0.200 0.000 0.856 21 N CB 0.227 38.858 38.487 0.240 0.000 0.993 21 N HN 0.580 nan 8.380 nan 0.000 0.426 22 E N 0.538 120.828 120.200 0.150 0.000 2.110 22 E HA -0.183 4.172 4.350 0.007 0.000 0.193 22 E C 1.865 178.526 176.600 0.102 0.000 0.988 22 E CA 0.787 57.252 56.400 0.109 0.000 0.804 22 E CB -0.443 29.318 29.700 0.101 0.000 0.745 22 E HN 0.430 nan 8.360 nan 0.000 0.458 23 Y N 0.080 120.390 120.300 0.017 0.000 2.114 23 Y HA -0.305 4.250 4.550 0.008 0.000 0.282 23 Y C 2.176 178.050 175.900 -0.045 0.000 1.165 23 Y CA 2.038 60.132 58.100 -0.009 0.000 1.148 23 Y CB -0.656 37.803 38.460 -0.002 0.000 0.972 23 Y HN 0.196 nan 8.280 nan 0.000 0.504 24 c N 0.062 118.629 118.600 -0.055 0.000 2.457 24 c HA -0.095 4.479 4.570 0.007 0.000 0.278 24 c C 2.558 176.550 174.090 -0.164 0.000 1.309 24 c CA 1.260 57.480 56.329 -0.181 0.000 1.735 24 c CB -1.650 40.820 42.510 -0.066 0.000 1.992 24 c HN 0.697 nan 8.230 nan 0.000 0.493 25 N N 1.291 119.953 118.700 -0.063 0.000 2.120 25 N HA -0.161 4.584 4.740 0.007 0.000 0.188 25 N C 1.288 176.739 175.510 -0.098 0.000 1.024 25 N CA 1.903 54.925 53.050 -0.047 0.000 0.852 25 N CB -0.297 38.199 38.487 0.016 0.000 1.003 25 N HN 0.553 nan 8.380 nan 0.000 0.424 26 D N -0.630 119.698 120.400 -0.120 0.000 2.097 26 D HA -0.148 4.496 4.640 0.007 0.000 0.195 26 D C 1.938 178.110 176.300 -0.213 0.000 0.989 26 D CA 0.804 54.721 54.000 -0.138 0.000 0.827 26 D CB -0.278 40.453 40.800 -0.115 0.000 0.966 26 D HN 0.250 nan 8.370 nan 0.000 0.456 27 L N 0.122 121.134 121.223 -0.351 0.000 2.012 27 L HA -0.135 4.209 4.340 0.007 0.000 0.210 27 L C 2.227 178.906 176.870 -0.318 0.000 1.073 27 L CA 1.698 56.282 54.840 -0.425 0.000 0.748 27 L CB -0.733 40.907 42.059 -0.699 0.000 0.891 27 L HN 0.272 nan 8.230 nan 0.000 0.431 28 c N -0.731 117.706 118.600 -0.271 0.000 2.453 28 c HA -0.134 4.440 4.570 0.007 0.000 0.277 28 c C 2.865 176.863 174.090 -0.154 0.000 1.262 28 c CA 1.357 57.559 56.329 -0.211 0.000 1.718 28 c CB -1.390 41.008 42.510 -0.187 0.000 2.031 28 c HN 0.774 nan 8.230 nan 0.000 0.480 29 T N 1.028 115.506 114.554 -0.125 0.000 2.904 29 T HA -0.180 4.175 4.350 0.007 0.000 0.267 29 T C 1.621 176.269 174.700 -0.088 0.000 1.059 29 T CA 1.584 63.631 62.100 -0.089 0.000 1.137 29 T CB -0.476 68.355 68.868 -0.062 0.000 0.879 29 T HN 0.788 nan 8.240 nan 0.000 0.467 30 K N 1.230 121.567 120.400 -0.105 0.000 2.365 30 K HA 0.036 4.360 4.320 0.007 0.000 0.199 30 K C 1.174 177.721 176.600 -0.089 0.000 1.045 30 K CA 1.261 57.495 56.287 -0.090 0.000 0.962 30 K CB -0.407 32.036 32.500 -0.095 0.000 0.759 30 K HN 0.359 nan 8.250 nan 0.000 0.469 31 N N 0.073 118.708 118.700 -0.109 0.000 2.268 31 N HA 0.127 4.871 4.740 0.007 0.000 0.204 31 N C 0.252 175.712 175.510 -0.084 0.000 1.124 31 N CA 0.421 53.412 53.050 -0.099 0.000 0.838 31 N CB 1.272 39.684 38.487 -0.124 0.000 0.994 31 N HN 0.483 nan 8.380 nan 0.000 0.489 32 G N -0.615 108.139 108.800 -0.076 0.000 2.176 32 G HA2 -0.239 3.726 3.960 0.007 0.000 0.232 32 G HA3 -0.239 3.726 3.960 0.007 0.000 0.232 32 G C 0.325 175.186 174.900 -0.065 0.000 0.986 32 G CA -0.039 45.023 45.100 -0.062 0.000 0.643 32 G HN 0.520 nan 8.290 nan 0.000 0.522 33 A N 0.026 122.797 122.820 -0.082 0.000 2.327 33 A HA 0.727 5.051 4.320 0.007 0.000 0.255 33 A C 1.389 178.940 177.584 -0.055 0.000 1.099 33 A CA 1.161 53.149 52.037 -0.081 0.000 0.801 33 A CB 0.425 19.357 19.000 -0.114 0.000 1.062 33 A HN 0.439 nan 8.150 nan 0.000 0.496 34 K N -0.540 119.836 120.400 -0.040 0.000 2.062 34 K HA -0.018 4.306 4.320 0.007 0.000 0.205 34 K C 0.381 176.978 176.600 -0.006 0.000 1.051 34 K CA 1.522 57.799 56.287 -0.015 0.000 0.941 34 K CB -0.101 32.400 32.500 0.002 0.000 0.719 34 K HN 0.925 nan 8.250 nan 0.000 0.440 35 S N -2.496 113.201 115.700 -0.005 0.000 2.656 35 S HA 0.645 5.119 4.470 0.007 0.000 0.265 35 S C -0.603 174.000 174.600 0.005 0.000 1.132 35 S CA -0.684 57.528 58.200 0.019 0.000 0.819 35 S CB 1.544 64.786 63.200 0.071 0.000 1.119 35 S HN 0.262 nan 8.310 nan 0.000 0.476 36 G N -0.249 108.572 108.800 0.035 0.000 2.623 36 G HA2 0.738 4.702 3.960 0.007 0.000 0.290 36 G HA3 0.738 4.702 3.960 0.007 0.000 0.290 36 G C -1.846 173.113 174.900 0.098 0.000 1.437 36 G CA -0.370 44.716 45.100 -0.024 0.000 0.798 36 G HN 1.762 nan 8.290 nan 0.000 0.488 37 Y N -2.463 117.870 120.300 0.054 0.000 2.670 37 Y HA 0.705 5.257 4.550 0.004 0.000 0.334 37 Y C -0.475 175.413 175.900 -0.020 0.000 1.185 37 Y CA -1.912 56.209 58.100 0.035 0.000 1.053 37 Y CB 0.857 39.352 38.460 0.059 0.000 1.298 37 Y HN 0.748 nan 8.280 nan 0.000 0.459 38 c N 2.957 121.616 118.600 0.098 0.000 2.415 38 c HA 0.395 4.969 4.570 0.007 0.000 0.369 38 c C -0.417 173.556 174.090 -0.195 0.000 1.279 38 c CA -0.049 56.120 56.329 -0.268 0.000 1.886 38 c CB -0.549 41.509 42.510 -0.753 0.000 2.468 38 c HN 0.765 nan 8.230 nan 0.000 0.553 39 Q N 4.897 124.595 119.800 -0.170 0.000 2.303 39 Q HA 0.177 4.521 4.340 0.007 0.000 0.257 39 Q C 0.283 176.254 176.000 -0.049 0.000 0.941 39 Q CA -0.183 55.619 55.803 -0.001 0.000 0.931 39 Q CB 1.202 29.914 28.738 -0.043 0.000 1.215 39 Q HN 0.872 nan 8.270 nan 0.000 0.437 40 W N 2.311 123.681 121.300 0.116 0.000 3.211 40 W HA 0.148 4.811 4.660 0.005 0.000 0.292 40 W C 0.328 176.903 176.519 0.094 0.000 1.268 40 W CA 0.197 57.603 57.345 0.102 0.000 1.702 40 W CB 1.029 30.531 29.460 0.070 0.000 1.092 40 W HN 0.346 nan 8.180 nan 0.000 0.643 41 V N -1.916 118.159 119.914 0.269 0.000 3.012 41 V HA 1.011 5.135 4.120 0.007 0.000 0.307 41 V C -0.224 175.959 176.094 0.148 0.000 1.166 41 V CA -0.659 61.749 62.300 0.179 0.000 0.974 41 V CB 1.207 33.108 31.823 0.131 0.000 1.040 41 V HN -0.001 nan 8.190 nan 0.000 0.428 42 G N 1.928 110.816 108.800 0.147 0.000 2.315 42 G HA2 0.283 4.247 3.960 0.007 0.000 0.294 42 G HA3 0.283 4.247 3.960 0.007 0.000 0.294 42 G C -0.156 174.834 174.900 0.151 0.000 1.300 42 G CA -0.106 45.085 45.100 0.153 0.000 0.843 42 G HN 0.973 nan 8.290 nan 0.000 0.527 43 K N -1.286 119.201 120.400 0.146 0.000 2.160 43 K HA -0.067 4.257 4.320 0.007 0.000 0.206 43 K C 0.732 177.101 176.600 -0.385 0.000 1.047 43 K CA 1.860 58.062 56.287 -0.142 0.000 0.930 43 K CB -0.206 32.171 32.500 -0.205 0.000 0.720 43 K HN 0.435 nan 8.250 nan 0.000 0.450 44 Y N -0.241 120.044 120.300 -0.024 0.000 2.706 44 Y HA 0.279 4.832 4.550 0.006 0.000 0.255 44 Y C 0.757 176.605 175.900 -0.086 0.000 1.163 44 Y CA -0.001 57.966 58.100 -0.221 0.000 1.174 44 Y CB 0.950 39.029 38.460 -0.637 0.000 1.200 44 Y HN 0.298 nan 8.280 nan 0.000 0.544 45 G N 1.321 110.227 108.800 0.176 0.000 2.562 45 G HA2 -0.379 3.585 3.960 0.007 0.000 0.250 45 G HA3 -0.379 3.585 3.960 0.007 0.000 0.250 45 G C -0.198 174.858 174.900 0.259 0.000 1.269 45 G CA -0.245 44.966 45.100 0.184 0.000 0.919 45 G HN 0.503 nan 8.290 nan 0.000 0.574 46 N N 1.144 119.952 118.700 0.180 0.000 2.412 46 N HA 0.493 5.237 4.740 0.007 0.000 0.258 46 N C 0.408 176.033 175.510 0.193 0.000 1.236 46 N CA 1.948 55.075 53.050 0.128 0.000 0.882 46 N CB 0.294 38.818 38.487 0.061 0.000 1.066 46 N HN 1.760 nan 8.380 nan 0.000 0.465 47 G N 1.329 110.255 108.800 0.210 0.000 2.338 47 G HA2 0.171 4.136 3.960 0.007 0.000 0.295 47 G HA3 0.171 4.136 3.960 0.007 0.000 0.295 47 G C -1.277 173.723 174.900 0.168 0.000 1.461 47 G CA -0.878 44.400 45.100 0.296 0.000 0.817 47 G HN 0.724 nan 8.290 nan 0.000 0.556 48 c N 1.151 119.849 118.600 0.163 0.000 2.593 48 c HA 0.559 5.134 4.570 0.007 0.000 0.409 48 c C 0.214 174.249 174.090 -0.091 0.000 1.304 48 c CA -0.284 56.041 56.329 -0.006 0.000 2.007 48 c CB -0.079 42.411 42.510 -0.032 0.000 2.614 48 c HN 0.512 nan 8.230 nan 0.000 0.585 49 W N 3.506 124.487 121.300 -0.530 0.000 2.529 49 W HA 0.563 5.224 4.660 0.001 0.000 0.321 49 W C -1.133 175.046 176.519 -0.566 0.000 1.047 49 W CA -0.598 56.343 57.345 -0.673 0.000 1.216 49 W CB 1.600 30.462 29.460 -0.996 0.000 1.357 49 W HN 0.580 nan 8.180 nan 0.000 0.489 50 c N 6.418 124.606 118.600 -0.686 0.000 2.435 50 c HA 0.529 5.103 4.570 0.007 0.000 0.333 50 c C 0.273 174.096 174.090 -0.444 0.000 1.202 50 c CA -0.740 55.325 56.329 -0.439 0.000 1.830 50 c CB 0.985 43.289 42.510 -0.343 0.000 2.326 50 c HN 0.324 nan 8.230 nan 0.000 0.507 51 I N 2.554 123.021 120.570 -0.172 0.000 2.321 51 I HA 0.238 4.413 4.170 0.007 0.000 0.291 51 I C 0.784 176.854 176.117 -0.079 0.000 0.998 51 I CA 0.153 61.418 61.300 -0.059 0.000 1.227 51 I CB 0.200 38.244 38.000 0.073 0.000 1.368 51 I HN 0.859 nan 8.210 nan 0.000 0.466 52 E N 2.985 123.135 120.200 -0.083 0.000 2.271 52 E HA -0.232 4.123 4.350 0.007 0.000 0.223 52 E C -0.628 175.918 176.600 -0.090 0.000 1.223 52 E CA 0.112 56.471 56.400 -0.068 0.000 0.704 52 E CB -0.807 28.873 29.700 -0.033 0.000 1.194 52 E HN 0.359 nan 8.360 nan 0.000 0.375 53 L N 0.963 122.108 121.223 -0.131 0.000 2.319 53 L HA 0.313 4.657 4.340 0.007 0.000 0.280 53 L C -2.235 174.579 176.870 -0.095 0.000 1.099 53 L CA -1.407 53.357 54.840 -0.128 0.000 0.828 53 L CB 0.608 42.563 42.059 -0.174 0.000 1.150 53 L HN -0.179 nan 8.230 nan 0.000 0.442 54 P HA 0.087 nan 4.420 nan 0.000 0.269 54 P C -0.552 176.715 177.300 -0.055 0.000 1.215 54 P CA -0.068 62.998 63.100 -0.057 0.000 0.780 54 P CB 0.443 32.114 31.700 -0.048 0.000 0.898 55 D N 0.906 121.280 120.400 -0.043 0.000 2.336 55 D HA -0.109 4.535 4.640 0.007 0.000 0.229 55 D C 0.627 176.907 176.300 -0.033 0.000 1.061 55 D CA 0.440 54.417 54.000 -0.038 0.000 0.875 55 D CB -0.916 39.866 40.800 -0.031 0.000 0.904 55 D HN 0.277 nan 8.370 nan 0.000 0.525 56 N N 0.494 119.174 118.700 -0.033 0.000 2.398 56 N HA -0.043 4.702 4.740 0.007 0.000 0.188 56 N C -0.096 175.396 175.510 -0.031 0.000 1.122 56 N CA -0.078 52.955 53.050 -0.029 0.000 0.866 56 N CB 0.290 38.761 38.487 -0.026 0.000 0.970 56 N HN 0.032 nan 8.380 nan 0.000 0.462 57 V N 2.083 121.974 119.914 -0.039 0.000 2.483 57 V HA 0.407 4.531 4.120 0.007 0.000 0.295 57 V C -2.234 173.838 176.094 -0.037 0.000 1.035 57 V CA -1.769 60.507 62.300 -0.039 0.000 0.896 57 V CB 1.653 33.442 31.823 -0.057 0.000 0.986 57 V HN 0.018 nan 8.190 nan 0.000 0.447 58 P HA 0.399 nan 4.420 nan 0.000 0.272 58 P C -0.614 176.669 177.300 -0.029 0.000 1.223 58 P CA -0.112 62.974 63.100 -0.023 0.000 0.784 58 P CB 0.552 32.244 31.700 -0.014 0.000 0.923 59 I N -2.292 118.254 120.570 -0.039 0.000 2.910 59 I HA 0.664 4.838 4.170 0.007 0.000 0.310 59 I C -0.127 175.957 176.117 -0.055 0.000 1.043 59 I CA -1.786 59.488 61.300 -0.043 0.000 1.053 59 I CB 1.907 39.871 38.000 -0.060 0.000 1.242 59 I HN -0.051 nan 8.210 nan 0.000 0.452 60 K N 3.516 123.871 120.400 -0.075 0.000 2.379 60 K HA 0.439 4.764 4.320 0.007 0.000 0.284 60 K C -0.698 175.805 176.600 -0.161 0.000 1.044 60 K CA -0.176 55.974 56.287 -0.229 0.000 0.974 60 K CB 0.527 32.723 32.500 -0.508 0.000 0.962 60 K HN 0.641 nan 8.250 nan 0.000 0.474 61 V N 1.094 120.922 119.914 -0.143 0.000 3.158 61 V HA 0.784 4.908 4.120 0.007 0.000 0.315 61 V C 0.528 176.613 176.094 -0.016 0.000 1.148 61 V CA -0.871 61.418 62.300 -0.020 0.000 1.042 61 V CB 1.220 33.047 31.823 0.007 0.000 1.101 61 V HN 0.783 nan 8.190 nan 0.000 0.448 62 G N -0.363 108.487 108.800 0.083 0.000 2.391 62 G HA2 0.536 4.500 3.960 0.007 0.000 0.234 62 G HA3 0.536 4.500 3.960 0.007 0.000 0.234 62 G C 0.449 175.380 174.900 0.051 0.000 1.284 62 G CA 0.714 45.875 45.100 0.101 0.000 0.873 62 G HN 2.232 nan 8.290 nan 0.000 0.549 63 G N 1.005 109.837 108.800 0.053 0.000 2.353 63 G HA2 0.280 4.244 3.960 0.007 0.000 0.615 63 G HA3 0.280 4.244 3.960 0.007 0.000 0.615 63 G C -0.291 174.627 174.900 0.030 0.000 1.280 63 G CA -0.196 44.934 45.100 0.049 0.000 1.000 63 G HN 1.128 nan 8.290 nan 0.000 0.516 64 K N -1.741 118.702 120.400 0.070 0.000 2.090 64 K HA 0.668 4.992 4.320 0.007 0.000 0.249 64 K C 0.273 176.867 176.600 -0.011 0.000 0.995 64 K CA -0.351 55.961 56.287 0.042 0.000 0.914 64 K CB 1.641 34.183 32.500 0.070 0.000 1.057 64 K HN 1.171 nan 8.250 nan 0.000 0.462 65 c N 3.401 121.949 118.600 -0.086 0.000 2.464 65 c HA 0.378 4.952 4.570 0.007 0.000 0.370 65 c C -0.389 173.645 174.090 -0.093 0.000 1.267 65 c CA -0.195 56.022 56.329 -0.187 0.000 1.781 65 c CB -2.021 40.389 42.510 -0.166 0.000 2.431 65 c HN 1.010 nan 8.230 nan 0.000 0.556 66 H N 0.000 119.075 119.070 0.009 0.000 2.539 66 H HA 0.000 4.561 4.556 0.007 0.000 0.296 66 H CA 0.000 56.073 56.048 0.042 0.000 1.023 66 H CB 0.000 29.784 29.762 0.037 0.000 1.292 66 H HN 0.000 nan 8.280 nan 0.000 0.496