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 1zut_1_A DATA FIRST_RESID 1 DATA SEQUENCE NSVRDAYIAD SHNcVYEcAR NEYcNDLcTK NGAKSGYcQW VGKYGNGcWc DATA SEQUENCE IELPDNVPIK VPGKcH 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 38.485 38.487 -0.004 0.000 1.341 2 S N 0.161 115.853 115.700 -0.014 0.000 2.540 2 S HA 0.236 4.706 4.470 0.000 0.000 0.218 2 S C 0.290 174.873 174.600 -0.029 0.000 0.977 2 S CA -0.167 58.022 58.200 -0.020 0.000 0.918 2 S CB -0.005 63.184 63.200 -0.019 0.000 0.806 2 S HN 0.447 nan 8.310 nan 0.000 0.496 3 V N 0.529 120.426 119.914 -0.028 0.000 2.962 3 V HA 0.914 5.034 4.120 0.000 0.000 0.313 3 V C -1.020 175.047 176.094 -0.044 0.000 1.099 3 V CA -1.168 61.108 62.300 -0.041 0.000 0.971 3 V CB 2.237 34.039 31.823 -0.036 0.000 1.028 3 V HN 0.326 nan 8.190 nan 0.000 0.430 4 R N 0.591 121.048 120.500 -0.071 0.000 2.663 4 R HA 0.511 4.851 4.340 0.000 0.000 0.267 4 R C -2.133 174.074 176.300 -0.155 0.000 1.038 4 R CA -0.481 55.571 56.100 -0.080 0.000 0.886 4 R CB 1.410 31.668 30.300 -0.070 0.000 1.249 4 R HN 0.681 nan 8.270 nan 0.000 0.463 5 D N 0.813 121.124 120.400 -0.148 0.000 2.280 5 D HA 0.738 5.378 4.640 0.000 0.000 0.243 5 D C -0.371 175.509 176.300 -0.700 0.000 1.129 5 D CA 0.227 54.039 54.000 -0.314 0.000 0.848 5 D CB 1.646 42.485 40.800 0.066 0.000 1.107 5 D HN 0.783 nan 8.370 nan 0.000 0.471 6 A N 1.851 123.863 122.820 -1.346 0.000 2.483 6 A HA 0.398 4.718 4.320 0.000 0.000 0.294 6 A C -1.695 175.217 177.584 -1.119 0.000 1.077 6 A CA -0.858 50.363 52.037 -1.359 0.000 0.633 6 A CB 0.288 19.017 19.000 -0.452 0.000 1.318 6 A HN 0.376 nan 8.150 nan 0.000 0.455 7 Y N 0.635 120.635 120.300 -0.501 0.000 2.436 7 Y HA 0.369 4.919 4.550 0.001 0.000 0.336 7 Y C 0.953 176.749 175.900 -0.174 0.000 1.049 7 Y CA 0.695 58.703 58.100 -0.154 0.000 1.294 7 Y CB 0.690 39.199 38.460 0.082 0.000 1.179 7 Y HN 0.607 nan 8.280 nan 0.000 0.520 8 I N 3.424 123.985 120.570 -0.015 0.000 2.754 8 I HA 0.407 4.577 4.170 0.000 0.000 0.285 8 I C -0.120 176.090 176.117 0.155 0.000 1.166 8 I CA 0.065 61.358 61.300 -0.012 0.000 1.417 8 I CB 0.405 38.339 38.000 -0.109 0.000 1.382 8 I HN 0.717 nan 8.210 nan 0.000 0.588 9 A N 5.343 128.240 122.820 0.128 0.000 2.479 9 A HA 0.584 4.904 4.320 0.000 0.000 0.296 9 A C -1.131 176.547 177.584 0.157 0.000 1.121 9 A CA -0.737 51.365 52.037 0.109 0.000 0.743 9 A CB 1.233 20.203 19.000 -0.050 0.000 1.323 9 A HN 0.771 nan 8.150 nan 0.000 0.415 10 D N -0.446 119.946 120.400 -0.013 0.000 2.469 10 D HA 0.283 4.923 4.640 0.000 0.000 0.278 10 D C 1.199 177.460 176.300 -0.065 0.000 1.231 10 D CA 0.354 54.355 54.000 0.001 0.000 1.075 10 D CB -0.058 40.670 40.800 -0.120 0.000 1.121 10 D HN 0.467 nan 8.370 nan 0.000 0.571 11 S N -2.250 113.379 115.700 -0.119 0.000 2.607 11 S HA -0.096 4.374 4.470 0.000 0.000 0.224 11 S C 0.749 175.119 174.600 -0.383 0.000 0.969 11 S CA 0.170 58.230 58.200 -0.233 0.000 0.927 11 S CB -0.658 62.377 63.200 -0.275 0.000 0.772 11 S HN 0.494 nan 8.310 nan 0.000 0.533 12 H N 1.602 120.555 119.070 -0.195 0.000 2.542 12 H HA 0.336 4.892 4.556 0.000 0.000 0.283 12 H C 0.554 175.457 175.328 -0.708 0.000 1.059 12 H CA -0.080 55.711 56.048 -0.430 0.000 1.162 12 H CB -0.302 29.266 29.762 -0.324 0.000 1.539 12 H HN 0.561 nan 8.280 nan 0.000 0.543 13 N N 0.690 119.199 118.700 -0.317 0.000 2.754 13 N HA -0.168 4.572 4.740 0.000 0.000 0.248 13 N C -1.075 174.270 175.510 -0.275 0.000 1.093 13 N CA 0.128 53.018 53.050 -0.267 0.000 0.699 13 N CB -1.128 37.218 38.487 -0.235 0.000 1.016 13 N HN 0.163 nan 8.380 nan 0.000 0.552 14 c N 0.800 119.253 118.600 -0.247 0.000 2.417 14 c HA 0.612 5.182 4.570 0.000 0.000 0.324 14 c C 1.179 175.117 174.090 -0.254 0.000 1.240 14 c CA -1.069 55.107 56.329 -0.254 0.000 1.632 14 c CB 0.895 43.255 42.510 -0.249 0.000 2.241 14 c HN 0.253 nan 8.230 nan 0.000 0.499 15 V N 1.127 120.912 119.914 -0.214 0.000 3.185 15 V HA 0.340 4.460 4.120 0.000 0.000 0.305 15 V C -0.922 175.123 176.094 -0.081 0.000 1.090 15 V CA -0.143 62.110 62.300 -0.079 0.000 1.107 15 V CB 0.259 32.052 31.823 -0.050 0.000 1.061 15 V HN 0.737 nan 8.190 nan 0.000 0.480 16 Y N 1.259 121.594 120.300 0.058 0.000 2.404 16 Y HA 0.432 4.982 4.550 0.001 0.000 0.344 16 Y C 0.894 176.867 175.900 0.122 0.000 0.970 16 Y CA -0.242 57.918 58.100 0.099 0.000 1.180 16 Y CB 0.429 38.965 38.460 0.127 0.000 1.138 16 Y HN 0.753 nan 8.280 nan 0.000 0.510 17 E N 2.704 123.001 120.200 0.161 0.000 2.409 17 E HA 0.326 4.676 4.350 0.000 0.000 0.257 17 E C -0.598 176.044 176.600 0.071 0.000 1.150 17 E CA -0.089 56.363 56.400 0.088 0.000 0.942 17 E CB 0.610 30.323 29.700 0.022 0.000 0.979 17 E HN 0.692 nan 8.360 nan 0.000 0.447 18 c N -1.724 116.846 118.600 -0.049 0.000 3.086 18 c HA 0.784 5.354 4.570 0.000 0.000 0.311 18 c C 0.576 174.585 174.090 -0.135 0.000 1.260 18 c CA -0.508 55.748 56.329 -0.122 0.000 1.426 18 c CB 0.761 43.257 42.510 -0.023 0.000 1.826 18 c HN 0.768 nan 8.230 nan 0.000 0.474 19 A N 0.813 123.596 122.820 -0.062 0.000 2.287 19 A HA 0.512 4.832 4.320 0.000 0.000 0.214 19 A C 0.700 178.471 177.584 0.312 0.000 1.228 19 A CA 0.035 52.172 52.037 0.166 0.000 0.939 19 A CB 0.207 19.256 19.000 0.082 0.000 0.992 19 A HN 0.862 nan 8.150 nan 0.000 0.502 20 R N -0.363 120.247 120.500 0.183 0.000 2.744 20 R HA 0.371 4.711 4.340 0.000 0.000 0.279 20 R C -0.264 176.170 176.300 0.224 0.000 0.977 20 R CA -0.846 55.410 56.100 0.259 0.000 0.906 20 R CB 0.964 31.382 30.300 0.196 0.000 1.197 20 R HN 0.097 nan 8.270 nan 0.000 0.463 21 N N 1.392 120.252 118.700 0.267 0.000 2.188 21 N HA -0.177 4.564 4.740 0.000 0.000 0.184 21 N C 1.369 176.980 175.510 0.167 0.000 1.018 21 N CA 1.352 54.530 53.050 0.214 0.000 0.858 21 N CB 0.225 38.862 38.487 0.250 0.000 0.989 21 N HN 0.576 nan 8.380 nan 0.000 0.426 22 E N 0.623 120.919 120.200 0.160 0.000 2.153 22 E HA -0.185 4.165 4.350 0.000 0.000 0.194 22 E C 1.835 178.503 176.600 0.113 0.000 0.988 22 E CA 0.806 57.277 56.400 0.118 0.000 0.811 22 E CB -0.442 29.322 29.700 0.106 0.000 0.746 22 E HN 0.447 nan 8.360 nan 0.000 0.466 23 Y N -0.153 120.164 120.300 0.027 0.000 2.165 23 Y HA -0.262 4.288 4.550 0.000 0.000 0.286 23 Y C 2.103 177.984 175.900 -0.033 0.000 1.155 23 Y CA 1.928 60.028 58.100 0.001 0.000 1.164 23 Y CB -0.542 37.925 38.460 0.011 0.000 0.978 23 Y HN 0.186 nan 8.280 nan 0.000 0.513 24 c N 0.058 118.645 118.600 -0.023 0.000 2.457 24 c HA -0.083 4.487 4.570 0.000 0.000 0.278 24 c C 2.557 176.552 174.090 -0.158 0.000 1.309 24 c CA 1.256 57.492 56.329 -0.155 0.000 1.735 24 c CB -1.576 40.910 42.510 -0.040 0.000 1.992 24 c HN 0.699 nan 8.230 nan 0.000 0.493 25 N N 1.270 119.936 118.700 -0.057 0.000 2.166 25 N HA -0.164 4.576 4.740 0.000 0.000 0.186 25 N C 1.265 176.718 175.510 -0.096 0.000 1.019 25 N CA 1.942 54.966 53.050 -0.044 0.000 0.856 25 N CB -0.277 38.221 38.487 0.018 0.000 0.993 25 N HN 0.562 nan 8.380 nan 0.000 0.426 26 D N -0.654 119.675 120.400 -0.120 0.000 2.084 26 D HA -0.140 4.500 4.640 0.000 0.000 0.196 26 D C 1.953 178.125 176.300 -0.214 0.000 0.985 26 D CA 0.811 54.728 54.000 -0.138 0.000 0.826 26 D CB -0.311 40.418 40.800 -0.118 0.000 0.978 26 D HN 0.233 nan 8.370 nan 0.000 0.456 27 L N 0.276 121.288 121.223 -0.353 0.000 2.013 27 L HA -0.185 4.155 4.340 0.000 0.000 0.212 27 L C 2.293 178.967 176.870 -0.326 0.000 1.073 27 L CA 1.799 56.379 54.840 -0.433 0.000 0.753 27 L CB -0.789 40.852 42.059 -0.697 0.000 0.890 27 L HN 0.292 nan 8.230 nan 0.000 0.432 28 c N -0.773 117.660 118.600 -0.279 0.000 2.436 28 c HA -0.155 4.415 4.570 0.000 0.000 0.277 28 c C 2.862 176.856 174.090 -0.161 0.000 1.241 28 c CA 1.423 57.620 56.329 -0.219 0.000 1.721 28 c CB -1.495 40.899 42.510 -0.193 0.000 2.043 28 c HN 0.780 nan 8.230 nan 0.000 0.472 29 T N 1.143 115.619 114.554 -0.129 0.000 2.867 29 T HA -0.183 4.167 4.350 0.000 0.000 0.268 29 T C 1.581 176.225 174.700 -0.092 0.000 1.057 29 T CA 1.590 63.635 62.100 -0.093 0.000 1.136 29 T CB -0.494 68.335 68.868 -0.065 0.000 0.874 29 T HN 0.800 nan 8.240 nan 0.000 0.466 30 K N 1.039 121.373 120.400 -0.111 0.000 2.365 30 K HA 0.056 4.376 4.320 0.000 0.000 0.199 30 K C 1.467 178.010 176.600 -0.096 0.000 1.045 30 K CA 0.845 57.075 56.287 -0.095 0.000 0.962 30 K CB -0.156 32.283 32.500 -0.101 0.000 0.759 30 K HN 0.199 nan 8.250 nan 0.000 0.469 31 N N 0.438 119.067 118.700 -0.118 0.000 2.268 31 N HA 0.061 4.801 4.740 0.000 0.000 0.204 31 N C 0.501 175.956 175.510 -0.091 0.000 1.124 31 N CA 0.830 53.815 53.050 -0.109 0.000 0.838 31 N CB 1.300 39.704 38.487 -0.139 0.000 0.994 31 N HN 0.588 nan 8.380 nan 0.000 0.489 32 G N -0.029 108.723 108.800 -0.081 0.000 2.213 32 G HA2 -0.235 3.725 3.960 0.000 0.000 0.226 32 G HA3 -0.235 3.725 3.960 0.000 0.000 0.226 32 G C 0.354 175.214 174.900 -0.068 0.000 0.992 32 G CA 0.056 45.116 45.100 -0.067 0.000 0.632 32 G HN 0.564 nan 8.290 nan 0.000 0.511 33 A N 0.222 122.991 122.820 -0.085 0.000 2.346 33 A HA 0.688 5.008 4.320 0.000 0.000 0.252 33 A C 1.375 178.925 177.584 -0.058 0.000 1.089 33 A CA 1.282 53.269 52.037 -0.084 0.000 0.797 33 A CB 0.420 19.349 19.000 -0.118 0.000 1.047 33 A HN 0.498 nan 8.150 nan 0.000 0.494 34 K N -0.388 119.988 120.400 -0.040 0.000 2.103 34 K HA -0.013 4.307 4.320 0.000 0.000 0.204 34 K C 0.500 177.096 176.600 -0.007 0.000 1.052 34 K CA 1.497 57.774 56.287 -0.016 0.000 0.945 34 K CB -0.097 32.403 32.500 0.001 0.000 0.722 34 K HN 0.938 nan 8.250 nan 0.000 0.443 35 S N -2.472 113.225 115.700 -0.006 0.000 2.683 35 S HA 0.659 5.129 4.470 0.000 0.000 0.269 35 S C -0.635 173.965 174.600 0.001 0.000 1.165 35 S CA -0.631 57.578 58.200 0.016 0.000 0.840 35 S CB 1.501 64.742 63.200 0.067 0.000 1.169 35 S HN 0.258 nan 8.310 nan 0.000 0.490 36 G N -0.208 108.613 108.800 0.035 0.000 2.601 36 G HA2 0.693 4.653 3.960 0.000 0.000 0.291 36 G HA3 0.693 4.653 3.960 0.000 0.000 0.291 36 G C -1.798 173.159 174.900 0.094 0.000 1.456 36 G CA -0.290 44.792 45.100 -0.030 0.000 0.804 36 G HN 1.730 nan 8.290 nan 0.000 0.499 37 Y N -2.237 118.100 120.300 0.061 0.000 2.689 37 Y HA 0.752 5.301 4.550 -0.000 0.000 0.333 37 Y C -0.426 175.467 175.900 -0.012 0.000 1.190 37 Y CA -1.932 56.192 58.100 0.040 0.000 1.063 37 Y CB 0.898 39.394 38.460 0.060 0.000 1.294 37 Y HN 0.759 nan 8.280 nan 0.000 0.466 38 c N 2.364 121.046 118.600 0.136 0.000 2.347 38 c HA 0.434 5.004 4.570 0.000 0.000 0.353 38 c C -0.502 173.473 174.090 -0.191 0.000 1.273 38 c CA -0.031 56.155 56.329 -0.239 0.000 1.861 38 c CB -0.357 41.727 42.510 -0.710 0.000 2.420 38 c HN 0.782 nan 8.230 nan 0.000 0.542 39 Q N 4.760 124.453 119.800 -0.179 0.000 2.340 39 Q HA 0.197 4.537 4.340 0.000 0.000 0.259 39 Q C 0.195 176.164 176.000 -0.052 0.000 0.964 39 Q CA -0.229 55.568 55.803 -0.011 0.000 0.900 39 Q CB 1.027 29.728 28.738 -0.061 0.000 1.228 39 Q HN 0.876 nan 8.270 nan 0.000 0.449 40 W N 2.380 123.755 121.300 0.126 0.000 3.197 40 W HA 0.196 4.856 4.660 -0.000 0.000 0.274 40 W C 0.174 176.754 176.519 0.100 0.000 1.297 40 W CA 0.204 57.615 57.345 0.110 0.000 1.662 40 W CB 1.062 30.567 29.460 0.074 0.000 1.106 40 W HN 0.287 nan 8.180 nan 0.000 0.663 41 V N -0.454 119.622 119.914 0.270 0.000 2.891 41 V HA 0.805 4.925 4.120 0.000 0.000 0.304 41 V C -0.228 175.955 176.094 0.150 0.000 1.171 41 V CA 0.098 62.510 62.300 0.187 0.000 0.943 41 V CB 1.439 33.347 31.823 0.142 0.000 1.037 41 V HN 0.085 nan 8.190 nan 0.000 0.427 42 G N 4.254 113.147 108.800 0.156 0.000 2.323 42 G HA2 0.179 4.139 3.960 0.000 0.000 0.291 42 G HA3 0.179 4.139 3.960 0.000 0.000 0.291 42 G C -0.039 174.950 174.900 0.148 0.000 1.278 42 G CA 0.051 45.243 45.100 0.153 0.000 0.860 42 G HN 0.950 nan 8.290 nan 0.000 0.504 43 K N -1.258 119.228 120.400 0.142 0.000 2.113 43 K HA -0.099 4.221 4.320 0.000 0.000 0.208 43 K C 0.914 177.263 176.600 -0.419 0.000 1.047 43 K CA 2.069 58.264 56.287 -0.152 0.000 0.928 43 K CB -0.229 32.150 32.500 -0.202 0.000 0.716 43 K HN 0.438 nan 8.250 nan 0.000 0.446 44 Y N -0.408 119.881 120.300 -0.019 0.000 2.682 44 Y HA 0.274 4.824 4.550 -0.000 0.000 0.251 44 Y C 0.800 176.652 175.900 -0.080 0.000 1.172 44 Y CA 0.002 57.971 58.100 -0.219 0.000 1.186 44 Y CB 0.983 39.065 38.460 -0.629 0.000 1.216 44 Y HN 0.315 nan 8.280 nan 0.000 0.540 45 G N 1.340 110.256 108.800 0.194 0.000 2.539 45 G HA2 -0.385 3.575 3.960 0.000 0.000 0.256 45 G HA3 -0.385 3.575 3.960 0.000 0.000 0.256 45 G C -0.200 174.865 174.900 0.276 0.000 1.233 45 G CA -0.214 45.008 45.100 0.202 0.000 0.936 45 G HN 0.479 nan 8.290 nan 0.000 0.571 46 N N 1.345 120.157 118.700 0.187 0.000 2.411 46 N HA 0.488 5.228 4.740 0.000 0.000 0.261 46 N C 0.374 175.996 175.510 0.187 0.000 1.248 46 N CA 2.032 55.160 53.050 0.130 0.000 0.885 46 N CB 0.249 38.777 38.487 0.067 0.000 1.062 46 N HN 1.746 nan 8.380 nan 0.000 0.471 47 G N 1.450 110.369 108.800 0.199 0.000 2.355 47 G HA2 0.166 4.126 3.960 0.000 0.000 0.296 47 G HA3 0.166 4.126 3.960 0.000 0.000 0.296 47 G C -1.256 173.756 174.900 0.188 0.000 1.507 47 G CA -0.871 44.412 45.100 0.304 0.000 0.823 47 G HN 0.707 nan 8.290 nan 0.000 0.569 48 c N 1.452 120.163 118.600 0.185 0.000 2.585 48 c HA 0.539 5.109 4.570 0.000 0.000 0.406 48 c C 0.265 174.318 174.090 -0.061 0.000 1.312 48 c CA -0.298 56.045 56.329 0.024 0.000 1.924 48 c CB -0.191 42.319 42.510 -0.000 0.000 2.578 48 c HN 0.520 nan 8.230 nan 0.000 0.580 49 W N 3.725 124.730 121.300 -0.493 0.000 2.529 49 W HA 0.578 5.238 4.660 -0.000 0.000 0.321 49 W C -1.101 175.090 176.519 -0.547 0.000 1.047 49 W CA -0.593 56.369 57.345 -0.638 0.000 1.216 49 W CB 1.612 30.505 29.460 -0.946 0.000 1.357 49 W HN 0.577 nan 8.180 nan 0.000 0.489 50 c N 6.288 124.447 118.600 -0.736 0.000 2.493 50 c HA 0.542 5.112 4.570 0.000 0.000 0.326 50 c C 0.167 173.996 174.090 -0.435 0.000 1.200 50 c CA -0.762 55.295 56.329 -0.454 0.000 1.739 50 c CB 1.106 43.407 42.510 -0.348 0.000 2.300 50 c HN 0.328 nan 8.230 nan 0.000 0.500 51 I N 2.821 123.290 120.570 -0.169 0.000 2.321 51 I HA 0.255 4.425 4.170 0.000 0.000 0.291 51 I C 0.728 176.800 176.117 -0.073 0.000 0.998 51 I CA 0.115 61.382 61.300 -0.055 0.000 1.227 51 I CB 0.328 38.370 38.000 0.070 0.000 1.368 51 I HN 0.818 nan 8.210 nan 0.000 0.466 52 E N 3.119 123.274 120.200 -0.075 0.000 2.320 52 E HA -0.234 4.116 4.350 0.000 0.000 0.234 52 E C -0.463 176.084 176.600 -0.087 0.000 1.183 52 E CA 0.139 56.501 56.400 -0.063 0.000 0.713 52 E CB -1.113 28.568 29.700 -0.031 0.000 1.226 52 E HN 0.395 nan 8.360 nan 0.000 0.382 53 L N 1.017 122.162 121.223 -0.129 0.000 2.360 53 L HA 0.260 4.600 4.340 0.000 0.000 0.276 53 L C -2.208 174.603 176.870 -0.097 0.000 1.121 53 L CA -1.199 53.563 54.840 -0.130 0.000 0.845 53 L CB 0.494 42.446 42.059 -0.177 0.000 1.143 53 L HN -0.195 nan 8.230 nan 0.000 0.452 54 P HA 0.061 nan 4.420 nan 0.000 0.269 54 P C -0.506 176.759 177.300 -0.059 0.000 1.209 54 P CA -0.042 63.022 63.100 -0.059 0.000 0.776 54 P CB 0.424 32.094 31.700 -0.052 0.000 0.876 55 D N 1.450 121.821 120.400 -0.047 0.000 2.358 55 D HA -0.121 4.519 4.640 0.000 0.000 0.241 55 D C 0.593 176.870 176.300 -0.038 0.000 1.094 55 D CA 0.485 54.459 54.000 -0.043 0.000 0.907 55 D CB -0.923 39.857 40.800 -0.033 0.000 0.893 55 D HN 0.300 nan 8.370 nan 0.000 0.528 56 N N 0.215 118.892 118.700 -0.039 0.000 2.280 56 N HA -0.028 4.712 4.740 0.000 0.000 0.192 56 N C -0.145 175.342 175.510 -0.038 0.000 1.109 56 N CA -0.162 52.867 53.050 -0.034 0.000 0.855 56 N CB 0.455 38.923 38.487 -0.031 0.000 0.974 56 N HN 0.025 nan 8.380 nan 0.000 0.482 57 V N 2.381 122.267 119.914 -0.047 0.000 2.483 57 V HA 0.400 4.520 4.120 0.000 0.000 0.295 57 V C -2.201 173.864 176.094 -0.048 0.000 1.035 57 V CA -1.690 60.580 62.300 -0.050 0.000 0.896 57 V CB 1.670 33.452 31.823 -0.068 0.000 0.986 57 V HN 0.030 nan 8.190 nan 0.000 0.447 58 P HA 0.398 nan 4.420 nan 0.000 0.272 58 P C -0.678 176.598 177.300 -0.040 0.000 1.223 58 P CA -0.075 63.005 63.100 -0.035 0.000 0.784 58 P CB 0.513 32.197 31.700 -0.028 0.000 0.923 59 I N -2.461 118.079 120.570 -0.050 0.000 3.002 59 I HA 0.659 4.829 4.170 0.000 0.000 0.310 59 I C -0.227 175.849 176.117 -0.068 0.000 1.087 59 I CA -1.855 59.411 61.300 -0.057 0.000 1.017 59 I CB 2.021 39.975 38.000 -0.075 0.000 1.226 59 I HN -0.048 nan 8.210 nan 0.000 0.443 60 K N 3.353 123.698 120.400 -0.092 0.000 2.416 60 K HA 0.424 4.744 4.320 0.000 0.000 0.283 60 K C -0.720 175.776 176.600 -0.174 0.000 1.037 60 K CA -0.136 56.005 56.287 -0.243 0.000 0.995 60 K CB 0.541 32.718 32.500 -0.538 0.000 0.938 60 K HN 0.640 nan 8.250 nan 0.000 0.475 61 V N 1.738 121.562 119.914 -0.151 0.000 3.046 61 V HA 0.708 4.829 4.120 0.000 0.000 0.316 61 V C -2.519 173.564 176.094 -0.018 0.000 1.104 61 V CA -2.942 59.340 62.300 -0.030 0.000 1.006 61 V CB 1.353 33.175 31.823 -0.002 0.000 1.058 61 V HN 0.694 nan 8.190 nan 0.000 0.440 62 P HA 0.471 nan 4.420 nan 0.000 0.262 62 P C 0.322 177.655 177.300 0.056 0.000 1.182 62 P CA 1.851 65.019 63.100 0.112 0.000 0.761 62 P CB 0.155 31.920 31.700 0.109 0.000 0.795 63 G N 1.475 110.309 108.800 0.057 0.000 2.347 63 G HA2 0.143 4.103 3.960 0.000 0.000 0.341 63 G HA3 0.143 4.103 3.960 0.000 0.000 0.341 63 G C -1.365 173.554 174.900 0.031 0.000 1.287 63 G CA -0.821 44.307 45.100 0.047 0.000 0.984 63 G HN 0.676 nan 8.290 nan 0.000 0.526 64 K N -1.764 118.676 120.400 0.066 0.000 2.090 64 K HA 0.659 4.979 4.320 0.000 0.000 0.250 64 K C 0.218 176.832 176.600 0.023 0.000 1.004 64 K CA -0.386 55.931 56.287 0.050 0.000 0.919 64 K CB 1.650 34.192 32.500 0.071 0.000 1.045 64 K HN 1.118 nan 8.250 nan 0.000 0.471 65 c N 4.503 123.068 118.600 -0.058 0.000 2.349 65 c HA 0.343 4.913 4.570 0.000 0.000 0.348 65 c C 0.099 174.132 174.090 -0.096 0.000 1.223 65 c CA -0.275 55.956 56.329 -0.163 0.000 1.746 65 c CB -1.707 40.711 42.510 -0.153 0.000 2.360 65 c HN 0.976 nan 8.230 nan 0.000 0.533 66 H N 0.000 119.067 119.070 -0.004 0.000 2.539 66 H HA 0.000 4.556 4.556 0.000 0.000 0.296 66 H CA 0.000 56.054 56.048 0.009 0.000 1.023 66 H CB 0.000 29.779 29.762 0.029 0.000 1.292 66 H HN 0.000 nan 8.280 nan 0.000 0.496