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 2j7i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVDYIVEYDY DAVHDDELTI RVGEIIRNVK KLQEEGWLEG ELNGRRGMFP DATA SEQUENCE DNFVKEIKR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.347 176.300 0.079 0.000 1.140 1 M CA 0.000 55.333 55.300 0.054 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 V N 2.421 122.378 119.914 0.071 0.000 3.266 2 V HA 0.030 4.147 4.120 -0.004 0.000 0.279 2 V C -1.088 175.130 176.094 0.207 0.000 1.206 2 V CA 0.903 63.253 62.300 0.083 0.000 1.291 2 V CB -2.037 29.870 31.823 0.140 0.000 0.753 2 V HN 0.503 nan 8.190 nan 0.000 0.385 3 D N 4.644 125.110 120.400 0.111 0.000 2.185 3 D HA 0.578 5.215 4.640 -0.004 0.000 0.247 3 D C -0.270 176.114 176.300 0.139 0.000 1.027 3 D CA -0.105 54.004 54.000 0.181 0.000 0.861 3 D CB 1.749 42.598 40.800 0.083 0.000 1.202 3 D HN 0.709 nan 8.370 nan 0.000 0.453 4 Y N 0.176 120.507 120.300 0.052 0.000 2.631 4 Y HA 0.549 5.097 4.550 -0.004 0.000 0.328 4 Y C 0.148 176.059 175.900 0.017 0.000 1.118 4 Y CA -1.105 57.028 58.100 0.056 0.000 1.206 4 Y CB 2.159 40.688 38.460 0.115 0.000 1.337 4 Y HN 0.205 nan 8.280 nan 0.000 0.515 5 I N 0.890 121.563 120.570 0.171 0.000 2.545 5 I HA 0.457 4.625 4.170 -0.004 0.000 0.292 5 I C -1.284 174.888 176.117 0.090 0.000 1.040 5 I CA -0.878 60.471 61.300 0.082 0.000 1.068 5 I CB 1.257 39.277 38.000 0.033 0.000 1.251 5 I HN 0.287 nan 8.210 nan 0.000 0.424 6 V N 7.340 127.283 119.914 0.049 0.000 2.715 6 V HA 0.176 4.294 4.120 -0.004 0.000 0.299 6 V C 0.651 176.756 176.094 0.019 0.000 1.054 6 V CA 0.331 62.670 62.300 0.064 0.000 1.077 6 V CB 1.128 32.978 31.823 0.045 0.000 0.972 6 V HN 0.869 nan 8.190 nan 0.000 0.484 7 E N 2.078 122.289 120.200 0.018 0.000 2.500 7 E HA 0.191 4.538 4.350 -0.004 0.000 0.217 7 E C -1.065 175.192 176.600 -0.571 0.000 0.848 7 E CA 0.228 56.480 56.400 -0.247 0.000 1.217 7 E CB 1.098 30.671 29.700 -0.212 0.000 1.217 7 E HN 0.714 nan 8.360 nan 0.000 0.573 8 Y N 1.270 121.612 120.300 0.069 0.000 2.421 8 Y HA 0.233 4.780 4.550 -0.006 0.000 0.339 8 Y C -0.009 176.088 175.900 0.329 0.000 0.996 8 Y CA -1.326 56.819 58.100 0.076 0.000 1.046 8 Y CB 1.284 39.601 38.460 -0.237 0.000 1.226 8 Y HN -0.194 nan 8.280 nan 0.000 0.445 9 D N 1.234 121.866 120.400 0.387 0.000 2.369 9 D HA 0.130 4.768 4.640 -0.004 0.000 0.241 9 D C -1.029 175.584 176.300 0.521 0.000 1.271 9 D CA 0.505 54.714 54.000 0.349 0.000 0.942 9 D CB 1.115 42.033 40.800 0.198 0.000 1.129 9 D HN 0.606 nan 8.370 nan 0.000 0.476 10 Y N -0.684 119.710 120.300 0.157 0.000 2.573 10 Y HA 0.143 4.695 4.550 0.004 0.000 0.328 10 Y C -2.094 173.817 175.900 0.019 0.000 1.170 10 Y CA -0.895 57.227 58.100 0.038 0.000 1.078 10 Y CB 1.555 39.856 38.460 -0.265 0.000 1.341 10 Y HN 0.075 nan 8.280 nan 0.000 0.459 11 D N 4.273 124.186 120.400 -0.811 0.000 2.381 11 D HA 0.541 5.179 4.640 -0.004 0.000 0.235 11 D C -0.537 175.351 176.300 -0.687 0.000 1.068 11 D CA -0.169 53.523 54.000 -0.513 0.000 0.832 11 D CB 1.747 42.356 40.800 -0.318 0.000 1.101 11 D HN 0.794 nan 8.370 nan 0.000 0.515 12 A N 2.065 124.796 122.820 -0.148 0.000 2.561 12 A HA 0.125 4.443 4.320 -0.004 0.000 0.251 12 A C 1.212 178.760 177.584 -0.061 0.000 1.062 12 A CA -0.041 52.052 52.037 0.093 0.000 0.761 12 A CB 0.220 19.306 19.000 0.143 0.000 0.986 12 A HN 0.479 nan 8.150 nan 0.000 0.510 13 V N 3.634 123.516 119.914 -0.054 0.000 2.436 13 V HA 0.029 4.146 4.120 -0.004 0.000 0.240 13 V C 0.929 176.879 176.094 -0.240 0.000 1.040 13 V CA 0.915 63.082 62.300 -0.222 0.000 1.052 13 V CB -0.797 30.805 31.823 -0.368 0.000 0.707 13 V HN 0.835 nan 8.190 nan 0.000 0.469 14 H N 0.985 120.078 119.070 0.038 0.000 2.548 14 H HA 0.160 4.716 4.556 -0.000 0.000 0.331 14 H C 0.977 176.297 175.328 -0.013 0.000 1.093 14 H CA -0.177 55.861 56.048 -0.016 0.000 1.367 14 H CB 1.114 30.826 29.762 -0.084 0.000 1.455 14 H HN 0.159 nan 8.280 nan 0.000 0.519 15 D N 1.935 122.401 120.400 0.110 0.000 2.242 15 D HA -0.243 4.394 4.640 -0.004 0.000 0.190 15 D C 1.194 177.521 176.300 0.046 0.000 1.012 15 D CA 2.098 56.130 54.000 0.054 0.000 0.875 15 D CB -0.037 40.782 40.800 0.032 0.000 0.922 15 D HN 0.768 nan 8.370 nan 0.000 0.448 16 D N -0.487 119.932 120.400 0.033 0.000 2.349 16 D HA -0.044 4.594 4.640 -0.004 0.000 0.224 16 D C 0.228 176.552 176.300 0.039 0.000 1.029 16 D CA 0.090 54.096 54.000 0.010 0.000 0.879 16 D CB -0.520 40.250 40.800 -0.050 0.000 0.906 16 D HN 0.387 nan 8.370 nan 0.000 0.528 17 E N 0.004 120.255 120.200 0.085 0.000 2.312 17 E HA 0.483 4.831 4.350 -0.004 0.000 0.259 17 E C 0.024 176.747 176.600 0.204 0.000 1.122 17 E CA -0.754 55.746 56.400 0.168 0.000 0.922 17 E CB 1.638 31.498 29.700 0.266 0.000 1.109 17 E HN 0.077 nan 8.360 nan 0.000 0.442 18 L N 0.338 121.730 121.223 0.281 0.000 2.365 18 L HA 0.394 4.732 4.340 -0.004 0.000 0.267 18 L C 0.037 177.048 176.870 0.235 0.000 1.033 18 L CA -0.719 54.246 54.840 0.209 0.000 0.802 18 L CB 1.513 43.675 42.059 0.171 0.000 1.267 18 L HN 0.460 nan 8.230 nan 0.000 0.457 19 T N 2.823 117.459 114.554 0.137 0.000 2.772 19 T HA 0.585 4.933 4.350 -0.004 0.000 0.288 19 T C -0.340 174.408 174.700 0.080 0.000 0.994 19 T CA -0.299 61.866 62.100 0.107 0.000 0.951 19 T CB 0.591 69.485 68.868 0.043 0.000 0.933 19 T HN 0.412 nan 8.240 nan 0.000 0.447 20 I N 0.295 120.931 120.570 0.111 0.000 2.689 20 I HA 0.842 5.010 4.170 -0.004 0.000 0.299 20 I C -0.853 175.315 176.117 0.084 0.000 1.059 20 I CA -1.310 60.025 61.300 0.058 0.000 1.055 20 I CB 1.946 39.953 38.000 0.013 0.000 1.243 20 I HN 0.170 nan 8.210 nan 0.000 0.425 21 R N 3.900 124.428 120.500 0.047 0.000 2.670 21 R HA 0.544 4.881 4.340 -0.004 0.000 0.289 21 R C -0.750 175.569 176.300 0.031 0.000 0.965 21 R CA -1.165 54.964 56.100 0.048 0.000 0.899 21 R CB 2.162 32.478 30.300 0.027 0.000 1.173 21 R HN 0.637 nan 8.270 nan 0.000 0.456 22 V N 1.575 121.504 119.914 0.026 0.000 2.975 22 V HA 0.039 4.156 4.120 -0.004 0.000 0.300 22 V C 1.725 177.809 176.094 -0.017 0.000 1.186 22 V CA 1.675 63.968 62.300 -0.012 0.000 1.311 22 V CB 0.159 31.949 31.823 -0.054 0.000 0.917 22 V HN 1.066 nan 8.190 nan 0.000 0.512 23 G N 2.391 111.177 108.800 -0.024 0.000 2.234 23 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.260 23 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.260 23 G C 0.092 174.984 174.900 -0.012 0.000 0.987 23 G CA 0.443 45.531 45.100 -0.020 0.000 0.625 23 G HN 0.770 nan 8.290 nan 0.000 0.532 24 E N 0.225 120.419 120.200 -0.010 0.000 2.374 24 E HA 0.515 4.863 4.350 -0.004 0.000 0.260 24 E C 0.223 176.814 176.600 -0.015 0.000 1.101 24 E CA -0.560 55.831 56.400 -0.015 0.000 0.907 24 E CB 0.849 30.536 29.700 -0.022 0.000 1.014 24 E HN 0.185 nan 8.360 nan 0.000 0.427 25 I N 3.082 123.643 120.570 -0.015 0.000 2.339 25 I HA 0.264 4.432 4.170 -0.004 0.000 0.290 25 I C -0.321 175.785 176.117 -0.018 0.000 0.994 25 I CA -0.638 60.660 61.300 -0.003 0.000 1.191 25 I CB 0.619 38.623 38.000 0.006 0.000 1.343 25 I HN 0.356 nan 8.210 nan 0.000 0.458 26 I N 6.740 127.298 120.570 -0.019 0.000 2.353 26 I HA 0.406 4.574 4.170 -0.004 0.000 0.293 26 I C 0.651 176.802 176.117 0.057 0.000 0.992 26 I CA -0.285 60.983 61.300 -0.052 0.000 1.268 26 I CB 0.699 38.560 38.000 -0.232 0.000 1.387 26 I HN 0.407 nan 8.210 nan 0.000 0.478 27 R N 3.403 123.938 120.500 0.059 0.000 2.758 27 R HA 0.449 4.786 4.340 -0.004 0.000 0.265 27 R C 0.143 176.513 176.300 0.116 0.000 1.016 27 R CA -0.992 55.161 56.100 0.088 0.000 1.040 27 R CB 0.576 30.910 30.300 0.057 0.000 1.152 27 R HN 0.638 nan 8.270 nan 0.000 0.503 28 N N -0.284 118.485 118.700 0.115 0.000 2.716 28 N HA -0.174 4.563 4.740 -0.004 0.000 0.250 28 N C -0.801 174.793 175.510 0.140 0.000 1.033 28 N CA -0.202 52.914 53.050 0.111 0.000 0.727 28 N CB -0.406 38.130 38.487 0.082 0.000 0.950 28 N HN 0.187 nan 8.380 nan 0.000 0.541 29 V N 1.038 121.070 119.914 0.196 0.000 2.493 29 V HA 0.032 4.149 4.120 -0.004 0.000 0.292 29 V C 0.598 176.756 176.094 0.107 0.000 1.016 29 V CA 0.726 63.141 62.300 0.192 0.000 1.097 29 V CB 1.061 33.012 31.823 0.213 0.000 0.947 29 V HN 0.101 nan 8.190 nan 0.000 0.479 30 K N 4.086 124.508 120.400 0.037 0.000 2.316 30 K HA 0.473 4.790 4.320 -0.004 0.000 0.251 30 K C -0.325 176.244 176.600 -0.051 0.000 0.934 30 K CA -1.069 55.223 56.287 0.009 0.000 0.802 30 K CB 2.116 34.625 32.500 0.015 0.000 1.171 30 K HN 0.404 nan 8.250 nan 0.000 0.426 31 K N 2.636 123.016 120.400 -0.033 0.000 2.202 31 K HA 0.395 4.713 4.320 -0.004 0.000 0.264 31 K C -0.317 176.255 176.600 -0.047 0.000 1.010 31 K CA -0.185 56.072 56.287 -0.051 0.000 0.940 31 K CB 0.511 32.999 32.500 -0.020 0.000 0.983 31 K HN 0.545 nan 8.250 nan 0.000 0.475 32 L N 2.113 123.305 121.223 -0.052 0.000 2.257 32 L HA 0.239 4.576 4.340 -0.004 0.000 0.257 32 L C 1.636 178.487 176.870 -0.031 0.000 1.033 32 L CA -0.919 53.893 54.840 -0.047 0.000 0.835 32 L CB 1.344 43.361 42.059 -0.070 0.000 1.398 32 L HN 0.519 nan 8.230 nan 0.000 0.429 33 Q N 0.381 120.160 119.800 -0.035 0.000 2.077 33 Q HA -0.110 4.228 4.340 -0.004 0.000 0.206 33 Q C -0.067 175.921 176.000 -0.019 0.000 0.989 33 Q CA 1.403 57.189 55.803 -0.028 0.000 0.853 33 Q CB -0.046 28.670 28.738 -0.036 0.000 0.907 33 Q HN 0.524 nan 8.270 nan 0.000 0.418 34 E N 1.310 121.493 120.200 -0.028 0.000 2.442 34 E HA -0.026 4.322 4.350 -0.004 0.000 0.262 34 E C -0.147 176.492 176.600 0.065 0.000 1.004 34 E CA 0.087 56.490 56.400 0.005 0.000 0.928 34 E CB 0.366 30.039 29.700 -0.046 0.000 0.937 34 E HN 0.127 nan 8.360 nan 0.000 0.446 35 E N 1.038 121.293 120.200 0.092 0.000 2.249 35 E HA 0.265 4.613 4.350 -0.004 0.000 0.280 35 E C 0.398 177.069 176.600 0.118 0.000 1.016 35 E CA 0.244 56.690 56.400 0.077 0.000 0.830 35 E CB 0.751 30.479 29.700 0.047 0.000 1.081 35 E HN 0.682 nan 8.360 nan 0.000 0.395 36 G N 3.571 112.382 108.800 0.018 0.000 2.176 36 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.253 36 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.253 36 G C -0.741 173.975 174.900 -0.307 0.000 0.979 36 G CA 0.203 45.226 45.100 -0.130 0.000 0.641 36 G HN 0.503 nan 8.290 nan 0.000 0.530 37 W N -0.730 120.464 121.300 -0.177 0.000 2.962 37 W HA 0.819 5.475 4.660 -0.007 0.000 0.341 37 W C 0.021 176.306 176.519 -0.390 0.000 1.155 37 W CA -1.080 56.092 57.345 -0.289 0.000 1.165 37 W CB 1.419 30.726 29.460 -0.256 0.000 1.435 37 W HN 0.071 nan 8.180 nan 0.000 0.546 38 L N 1.230 122.197 121.223 -0.426 0.000 2.393 38 L HA 0.453 4.790 4.340 -0.004 0.000 0.260 38 L C -0.599 175.695 176.870 -0.961 0.000 1.002 38 L CA -1.152 53.286 54.840 -0.670 0.000 0.818 38 L CB 2.437 44.035 42.059 -0.769 0.000 1.369 38 L HN 0.446 nan 8.230 nan 0.000 0.412 39 E N 0.732 120.665 120.200 -0.444 0.000 2.175 39 E HA 0.677 5.025 4.350 -0.004 0.000 0.278 39 E C -0.633 176.054 176.600 0.145 0.000 0.969 39 E CA -0.364 55.937 56.400 -0.164 0.000 0.796 39 E CB 1.784 31.446 29.700 -0.064 0.000 1.104 39 E HN 0.694 nan 8.360 nan 0.000 0.395 40 G N 2.787 111.891 108.800 0.507 0.000 2.788 40 G HA2 0.317 4.275 3.960 -0.004 0.000 0.293 40 G HA3 0.317 4.275 3.960 -0.004 0.000 0.293 40 G C -1.515 173.527 174.900 0.237 0.000 1.392 40 G CA -0.739 44.635 45.100 0.457 0.000 0.810 40 G HN 0.580 nan 8.290 nan 0.000 0.508 41 E N -0.882 119.392 120.200 0.123 0.000 2.210 41 E HA 0.655 5.003 4.350 -0.004 0.000 0.266 41 E C -1.949 174.660 176.600 0.014 0.000 0.883 41 E CA -0.694 55.745 56.400 0.065 0.000 0.761 41 E CB 2.027 31.763 29.700 0.060 0.000 1.156 41 E HN 0.341 nan 8.360 nan 0.000 0.412 42 L N 4.339 125.567 121.223 0.008 0.000 2.588 42 L HA 0.339 4.676 4.340 -0.004 0.000 0.263 42 L C -1.037 175.834 176.870 0.001 0.000 0.935 42 L CA -0.003 54.828 54.840 -0.014 0.000 0.891 42 L CB 1.449 43.477 42.059 -0.053 0.000 1.318 42 L HN 0.871 nan 8.230 nan 0.000 0.409 43 N N 3.772 122.472 118.700 0.001 0.000 2.705 43 N HA -0.195 4.543 4.740 -0.004 0.000 0.255 43 N C 0.704 176.221 175.510 0.011 0.000 1.008 43 N CA 0.628 53.681 53.050 0.005 0.000 0.742 43 N CB -0.820 37.670 38.487 0.005 0.000 0.906 43 N HN 1.279 nan 8.380 nan 0.000 0.541 44 G N -0.002 108.806 108.800 0.013 0.000 2.338 44 G HA2 -0.331 3.626 3.960 -0.004 0.000 0.296 44 G HA3 -0.331 3.626 3.960 -0.004 0.000 0.296 44 G C -0.097 174.816 174.900 0.021 0.000 1.040 44 G CA 0.936 46.046 45.100 0.017 0.000 1.004 44 G HN 0.768 nan 8.290 nan 0.000 0.509 45 R N -1.236 119.281 120.500 0.027 0.000 2.664 45 R HA 0.557 4.895 4.340 -0.004 0.000 0.266 45 R C -0.780 175.550 176.300 0.051 0.000 1.046 45 R CA -1.045 55.076 56.100 0.035 0.000 0.885 45 R CB 1.010 31.331 30.300 0.035 0.000 1.254 45 R HN 0.152 nan 8.270 nan 0.000 0.465 46 R N 1.100 121.635 120.500 0.059 0.000 2.514 46 R HA 0.688 5.025 4.340 -0.004 0.000 0.301 46 R C -0.568 175.791 176.300 0.098 0.000 0.962 46 R CA -0.710 55.441 56.100 0.084 0.000 0.882 46 R CB 1.961 32.299 30.300 0.064 0.000 1.143 46 R HN 0.850 nan 8.270 nan 0.000 0.452 47 G N 1.276 110.172 108.800 0.161 0.000 2.601 47 G HA2 0.423 4.381 3.960 -0.004 0.000 0.291 47 G HA3 0.423 4.381 3.960 -0.004 0.000 0.291 47 G C -1.383 173.663 174.900 0.244 0.000 1.456 47 G CA -0.780 44.418 45.100 0.163 0.000 0.804 47 G HN 0.228 nan 8.290 nan 0.000 0.499 48 M N 0.297 119.968 119.600 0.118 0.000 2.250 48 M HA 0.760 5.238 4.480 -0.004 0.000 0.344 48 M C -0.501 175.985 176.300 0.310 0.000 1.150 48 M CA -0.846 54.467 55.300 0.021 0.000 1.147 48 M CB 0.502 32.994 32.600 -0.180 0.000 1.498 48 M HN 0.490 nan 8.290 nan 0.000 0.461 49 F N 0.542 120.696 119.950 0.339 0.000 2.650 49 F HA 0.653 5.178 4.527 -0.004 0.000 0.310 49 F C -2.905 172.829 175.800 -0.110 0.000 1.112 49 F CA -2.453 55.647 58.000 0.167 0.000 0.986 49 F CB 0.653 39.645 39.000 -0.012 0.000 1.285 49 F HN 0.393 nan 8.300 nan 0.000 0.440 50 P HA -0.020 nan 4.420 nan 0.000 0.257 50 P C 0.328 177.446 177.300 -0.304 0.000 1.189 50 P CA 0.370 62.892 63.100 -0.962 0.000 0.780 50 P CB 0.741 31.678 31.700 -1.271 0.000 0.772 51 D N 3.361 123.581 120.400 -0.301 0.000 2.384 51 D HA -0.178 4.460 4.640 -0.004 0.000 0.222 51 D C 0.590 176.892 176.300 0.003 0.000 0.976 51 D CA 0.832 54.757 54.000 -0.125 0.000 0.915 51 D CB -0.634 40.075 40.800 -0.152 0.000 0.896 51 D HN 0.350 nan 8.370 nan 0.000 0.523 52 N N -0.506 118.211 118.700 0.029 0.000 2.321 52 N HA -0.002 4.736 4.740 -0.004 0.000 0.242 52 N C -0.198 175.397 175.510 0.141 0.000 1.141 52 N CA -0.491 52.597 53.050 0.064 0.000 0.864 52 N CB -0.505 37.966 38.487 -0.027 0.000 1.100 52 N HN 0.067 nan 8.380 nan 0.000 0.510 53 F N 0.171 120.122 119.950 0.002 0.000 2.746 53 F HA 0.255 4.778 4.527 -0.006 0.000 0.320 53 F C 0.944 176.868 175.800 0.207 0.000 1.097 53 F CA -0.523 57.554 58.000 0.127 0.000 1.195 53 F CB 0.651 39.689 39.000 0.064 0.000 1.056 53 F HN -0.022 nan 8.300 nan 0.000 0.562 54 V N -2.643 117.467 119.914 0.326 0.000 3.329 54 V HA 0.671 4.789 4.120 -0.004 0.000 0.308 54 V C -1.003 175.252 176.094 0.269 0.000 1.375 54 V CA -0.986 61.482 62.300 0.279 0.000 1.015 54 V CB 2.151 34.154 31.823 0.300 0.000 1.155 54 V HN -0.133 nan 8.190 nan 0.000 0.479 55 K N -0.148 120.436 120.400 0.307 0.000 2.569 55 K HA 0.368 4.686 4.320 -0.004 0.000 0.259 55 K C -0.913 175.728 176.600 0.069 0.000 0.932 55 K CA -0.499 55.915 56.287 0.212 0.000 0.833 55 K CB 2.621 35.176 32.500 0.092 0.000 1.340 55 K HN 0.939 nan 8.250 nan 0.000 0.429 56 E N 2.276 122.324 120.200 -0.252 0.000 2.428 56 E HA 0.082 4.430 4.350 -0.004 0.000 0.257 56 E C -0.584 175.767 176.600 -0.415 0.000 1.197 56 E CA -0.046 55.807 56.400 -0.910 0.000 0.974 56 E CB 0.578 29.860 29.700 -0.697 0.000 0.976 56 E HN 0.251 nan 8.360 nan 0.000 0.463 57 I N 3.289 123.626 120.570 -0.388 0.000 2.410 57 I HA 0.317 4.485 4.170 -0.004 0.000 0.286 57 I C -0.345 175.694 176.117 -0.131 0.000 1.009 57 I CA -0.018 61.175 61.300 -0.177 0.000 1.111 57 I CB 0.903 38.838 38.000 -0.109 0.000 1.262 57 I HN 0.611 nan 8.210 nan 0.000 0.443 58 K N 5.056 125.401 120.400 -0.091 0.000 3.076 58 K HA 0.774 5.092 4.320 -0.004 0.000 0.314 58 K C -1.500 175.072 176.600 -0.047 0.000 1.113 58 K CA -0.632 55.617 56.287 -0.062 0.000 0.860 58 K CB 1.283 33.743 32.500 -0.066 0.000 1.435 58 K HN 0.680 nan 8.250 nan 0.000 0.374 59 R N 0.000 120.480 120.500 -0.033 0.000 0.000 59 R HA 0.000 4.338 4.340 -0.004 0.000 0.000 59 R CA 0.000 nan 56.100 nan 0.000 0.000 59 R CB 0.000 nan 30.300 nan 0.000 0.000 59 R HN 0.000 nan 8.270 nan 0.000 0.000