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 2exs_1_A DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTX HGV 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.738 174.600 0.231 0.000 1.055 7 S CA 0.000 58.290 58.200 0.151 0.000 1.107 7 S CB 0.000 63.288 63.200 0.146 0.000 0.593 8 D N 1.981 122.511 120.400 0.217 0.000 2.472 8 D HA 0.405 5.045 4.640 0.000 0.000 0.237 8 D C -0.116 176.377 176.300 0.322 0.000 1.141 8 D CA 1.045 55.172 54.000 0.212 0.000 0.875 8 D CB 0.143 41.055 40.800 0.186 0.000 1.192 8 D HN 0.400 nan 8.370 nan 0.000 0.450 9 F N -0.744 119.255 119.950 0.082 0.000 2.643 9 F HA 0.678 5.205 4.527 0.000 0.000 0.314 9 F C -1.352 174.424 175.800 -0.040 0.000 1.096 9 F CA -1.089 56.899 58.000 -0.019 0.000 0.953 9 F CB 0.940 39.923 39.000 -0.028 0.000 1.345 9 F HN 0.033 nan 8.300 nan 0.000 0.468 10 V N 1.943 121.918 119.914 0.102 0.000 2.680 10 V HA 0.620 4.740 4.120 0.000 0.000 0.309 10 V C -0.918 175.267 176.094 0.152 0.000 1.052 10 V CA -0.930 61.377 62.300 0.012 0.000 0.908 10 V CB 1.950 33.728 31.823 -0.074 0.000 1.001 10 V HN 0.769 nan 8.190 nan 0.000 0.431 11 V N 5.595 125.578 119.914 0.116 0.000 2.357 11 V HA 0.515 4.635 4.120 0.000 0.000 0.284 11 V C -0.521 175.622 176.094 0.082 0.000 1.018 11 V CA -0.301 62.084 62.300 0.142 0.000 0.841 11 V CB 1.357 33.294 31.823 0.191 0.000 0.991 11 V HN 0.669 nan 8.190 nan 0.000 0.437 12 I N 5.100 125.712 120.570 0.071 0.000 2.362 12 I HA 0.458 4.628 4.170 0.000 0.000 0.289 12 I C -0.006 176.162 176.117 0.086 0.000 0.994 12 I CA -0.206 61.131 61.300 0.061 0.000 1.158 12 I CB 1.521 39.536 38.000 0.025 0.000 1.315 12 I HN 0.441 nan 8.210 nan 0.000 0.451 13 K N 5.660 126.139 120.400 0.131 0.000 2.293 13 K HA 0.746 5.066 4.320 0.000 0.000 0.267 13 K C -0.451 176.200 176.600 0.084 0.000 1.010 13 K CA -0.633 55.718 56.287 0.107 0.000 0.875 13 K CB 1.232 33.805 32.500 0.121 0.000 1.106 13 K HN 0.747 nan 8.250 nan 0.000 0.450 14 A N 5.080 127.927 122.820 0.046 0.000 2.492 14 A HA 0.179 4.499 4.320 0.000 0.000 0.254 14 A C 0.506 178.107 177.584 0.029 0.000 1.091 14 A CA -0.105 51.951 52.037 0.031 0.000 0.768 14 A CB -0.069 18.939 19.000 0.013 0.000 1.028 14 A HN 0.917 nan 8.150 nan 0.000 0.498 15 L N 1.604 122.846 121.223 0.032 0.000 2.693 15 L HA 0.241 4.581 4.340 0.000 0.000 0.235 15 L C 0.776 177.653 176.870 0.012 0.000 1.127 15 L CA 0.135 54.989 54.840 0.023 0.000 0.914 15 L CB -0.402 41.680 42.059 0.037 0.000 1.193 15 L HN 0.943 nan 8.230 nan 0.000 0.502 16 E N -1.917 118.288 120.200 0.008 0.000 2.446 16 E HA 0.327 4.677 4.350 0.000 0.000 0.276 16 E C -1.410 175.189 176.600 -0.002 0.000 0.969 16 E CA -0.997 55.404 56.400 0.002 0.000 0.800 16 E CB 1.336 31.037 29.700 0.000 0.000 1.341 16 E HN -0.201 nan 8.360 nan 0.000 0.460 17 D N 0.046 120.442 120.400 -0.005 0.000 2.372 17 D HA 0.320 4.960 4.640 0.000 0.000 0.243 17 D C 0.832 177.124 176.300 -0.014 0.000 1.121 17 D CA 1.596 55.591 54.000 -0.008 0.000 0.898 17 D CB 1.134 41.929 40.800 -0.008 0.000 1.202 17 D HN 0.846 nan 8.370 nan 0.000 0.428 18 G N 0.833 109.622 108.800 -0.018 0.000 2.160 18 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 18 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 18 G C 0.297 175.176 174.900 -0.035 0.000 1.022 18 G CA -0.003 45.081 45.100 -0.027 0.000 0.741 18 G HN 0.477 nan 8.290 nan 0.000 0.508 19 V N 0.231 120.128 119.914 -0.028 0.000 2.599 19 V HA 0.178 4.298 4.120 0.000 0.000 0.300 19 V C 0.805 176.867 176.094 -0.053 0.000 1.034 19 V CA 0.423 62.703 62.300 -0.033 0.000 1.115 19 V CB 0.878 32.691 31.823 -0.017 0.000 0.934 19 V HN 0.480 nan 8.190 nan 0.000 0.485 20 N N 3.094 121.749 118.700 -0.076 0.000 2.424 20 N HA 0.466 5.206 4.740 0.000 0.000 0.271 20 N C -0.936 174.508 175.510 -0.110 0.000 0.985 20 N CA -0.492 52.489 53.050 -0.116 0.000 0.921 20 N CB 1.845 40.230 38.487 -0.170 0.000 1.149 20 N HN 0.468 nan 8.380 nan 0.000 0.492 21 V N 4.235 124.091 119.914 -0.096 0.000 2.348 21 V HA 0.349 4.469 4.120 0.000 0.000 0.270 21 V C 0.052 176.082 176.094 -0.108 0.000 1.037 21 V CA -0.445 61.809 62.300 -0.077 0.000 0.872 21 V CB 0.253 32.056 31.823 -0.034 0.000 1.002 21 V HN 0.583 nan 8.190 nan 0.000 0.464 22 I N 4.367 124.858 120.570 -0.131 0.000 2.355 22 I HA 0.536 4.706 4.170 0.000 0.000 0.288 22 I C 0.890 176.945 176.117 -0.102 0.000 0.999 22 I CA -0.193 60.994 61.300 -0.189 0.000 1.163 22 I CB 1.655 39.502 38.000 -0.255 0.000 1.316 22 I HN 0.672 nan 8.210 nan 0.000 0.454 23 G N 7.353 116.075 108.800 -0.130 0.000 2.338 23 G HA2 0.661 4.621 3.960 0.000 0.000 0.298 23 G HA3 0.661 4.621 3.960 0.000 0.000 0.298 23 G C -0.628 174.173 174.900 -0.165 0.000 1.140 23 G CA -0.460 44.555 45.100 -0.142 0.000 0.860 23 G HN 0.440 nan 8.290 nan 0.000 0.470 24 L N 1.765 123.042 121.223 0.090 0.000 2.334 24 L HA 0.430 4.770 4.340 0.000 0.000 0.276 24 L C 0.832 177.893 176.870 0.318 0.000 1.014 24 L CA -1.067 53.886 54.840 0.189 0.000 0.815 24 L CB 2.056 44.210 42.059 0.159 0.000 1.268 24 L HN 0.632 nan 8.230 nan 0.000 0.428 25 T N -0.544 114.211 114.554 0.335 0.000 2.853 25 T HA 0.124 4.474 4.350 0.000 0.000 0.298 25 T C 0.222 175.025 174.700 0.172 0.000 0.978 25 T CA -0.573 61.701 62.100 0.291 0.000 1.152 25 T CB 0.675 69.663 68.868 0.200 0.000 0.914 25 T HN 0.576 nan 8.240 nan 0.000 0.539 26 R N 1.961 122.543 120.500 0.136 0.000 2.489 26 R HA 0.482 4.822 4.340 0.000 0.000 0.287 26 R C 0.745 177.068 176.300 0.038 0.000 1.053 26 R CA 1.000 57.142 56.100 0.069 0.000 1.036 26 R CB -0.430 29.885 30.300 0.025 0.000 0.966 26 R HN 1.128 nan 8.270 nan 0.000 0.432 27 G N 1.357 110.174 108.800 0.029 0.000 2.340 27 G HA2 0.084 4.044 3.960 0.000 0.000 0.282 27 G HA3 0.084 4.044 3.960 0.000 0.000 0.282 27 G C -0.048 174.864 174.900 0.020 0.000 1.312 27 G CA -0.208 44.901 45.100 0.015 0.000 0.942 27 G HN 0.636 nan 8.290 nan 0.000 0.495 28 A N -0.894 121.935 122.820 0.015 0.000 1.933 28 A HA 0.207 4.527 4.320 0.000 0.000 0.218 28 A C 0.885 178.482 177.584 0.022 0.000 1.175 28 A CA 2.210 54.256 52.037 0.015 0.000 0.628 28 A CB -0.403 18.603 19.000 0.010 0.000 0.814 28 A HN 0.590 nan 8.150 nan 0.000 0.444 29 D N -0.172 120.244 120.400 0.027 0.000 2.193 29 D HA 0.435 5.075 4.640 0.000 0.000 0.249 29 D C -0.817 175.512 176.300 0.049 0.000 1.034 29 D CA 0.342 54.361 54.000 0.032 0.000 0.902 29 D CB 1.309 42.126 40.800 0.028 0.000 1.182 29 D HN -0.002 nan 8.370 nan 0.000 0.436 30 T N 2.216 116.801 114.554 0.051 0.000 2.864 30 T HA 0.477 4.828 4.350 0.000 0.000 0.310 30 T C 0.135 174.879 174.700 0.073 0.000 1.040 30 T CA -0.847 61.296 62.100 0.071 0.000 0.977 30 T CB 1.095 70.003 68.868 0.066 0.000 0.976 30 T HN 0.406 nan 8.240 nan 0.000 0.459 31 R N 1.971 122.525 120.500 0.091 0.000 2.764 31 R HA 0.641 4.981 4.340 0.000 0.000 0.270 31 R C -1.139 175.241 176.300 0.133 0.000 1.014 31 R CA -1.160 54.984 56.100 0.072 0.000 0.904 31 R CB 1.137 31.435 30.300 -0.004 0.000 1.236 31 R HN 0.495 nan 8.270 nan 0.000 0.466 32 F N 1.470 121.434 119.950 0.024 0.000 2.456 32 F HA 0.310 4.837 4.527 0.000 0.000 0.358 32 F C 0.561 176.365 175.800 0.007 0.000 1.095 32 F CA -0.251 57.728 58.000 -0.034 0.000 1.216 32 F CB 0.846 39.803 39.000 -0.071 0.000 1.125 32 F HN 0.851 nan 8.300 nan 0.000 0.549 33 H N 0.575 119.780 119.070 0.224 0.000 2.654 33 H HA 0.324 4.881 4.556 0.000 0.000 0.264 33 H C -0.574 174.933 175.328 0.300 0.000 0.954 33 H CA 0.292 56.418 56.048 0.130 0.000 1.199 33 H CB -0.132 29.700 29.762 0.115 0.000 1.446 33 H HN 0.791 nan 8.280 nan 0.000 0.516 34 H N -0.293 118.766 119.070 -0.018 0.000 3.086 34 H HA 0.484 5.040 4.556 0.000 0.000 0.353 34 H C -1.630 173.708 175.328 0.017 0.000 1.134 34 H CA -0.694 55.416 56.048 0.104 0.000 1.248 34 H CB 2.037 31.852 29.762 0.089 0.000 1.878 34 H HN 0.178 nan 8.280 nan 0.000 0.527 35 S N 3.461 118.828 115.700 -0.556 0.000 2.605 35 S HA 0.347 4.817 4.470 0.000 0.000 0.308 35 S C -1.084 173.187 174.600 -0.548 0.000 1.113 35 S CA -0.727 57.175 58.200 -0.497 0.000 1.049 35 S CB 1.006 63.870 63.200 -0.560 0.000 1.001 35 S HN 0.645 nan 8.310 nan 0.000 0.480 36 E N 3.506 123.578 120.200 -0.212 0.000 2.134 36 E HA 0.368 4.718 4.350 0.000 0.000 0.278 36 E C -0.669 175.894 176.600 -0.061 0.000 0.959 36 E CA -0.421 55.956 56.400 -0.038 0.000 0.783 36 E CB 0.863 30.656 29.700 0.155 0.000 1.095 36 E HN 0.559 nan 8.360 nan 0.000 0.399 37 K N 4.162 124.528 120.400 -0.056 0.000 2.234 37 K HA 0.380 4.700 4.320 0.000 0.000 0.282 37 K C -0.900 175.688 176.600 -0.020 0.000 1.039 37 K CA -0.366 55.892 56.287 -0.049 0.000 0.928 37 K CB 0.498 32.968 32.500 -0.050 0.000 1.039 37 K HN 0.550 nan 8.250 nan 0.000 0.470 38 L N 3.641 124.852 121.223 -0.020 0.000 2.362 38 L HA 0.353 4.693 4.340 0.000 0.000 0.275 38 L C -0.514 176.351 176.870 -0.008 0.000 0.998 38 L CA -1.038 53.798 54.840 -0.007 0.000 0.820 38 L CB 1.843 43.901 42.059 -0.002 0.000 1.270 38 L HN 0.677 nan 8.230 nan 0.000 0.415 39 D N 2.299 122.696 120.400 -0.005 0.000 2.348 39 D HA 0.136 4.776 4.640 0.000 0.000 0.249 39 D C 0.051 176.350 176.300 -0.002 0.000 1.110 39 D CA -0.450 53.547 54.000 -0.005 0.000 0.967 39 D CB 1.128 41.925 40.800 -0.005 0.000 1.139 39 D HN 0.161 nan 8.370 nan 0.000 0.466 40 K N 0.428 120.827 120.400 -0.002 0.000 2.504 40 K HA 0.053 4.373 4.320 0.000 0.000 0.278 40 K C 0.880 177.479 176.600 -0.002 0.000 1.025 40 K CA 1.021 57.308 56.287 -0.001 0.000 1.093 40 K CB 0.080 32.579 32.500 -0.002 0.000 0.873 40 K HN 0.684 nan 8.250 nan 0.000 0.483 41 G N 3.361 112.161 108.800 -0.000 0.000 2.225 41 G HA2 -0.262 3.698 3.960 0.000 0.000 0.254 41 G HA3 -0.262 3.698 3.960 0.000 0.000 0.254 41 G C -0.069 174.831 174.900 -0.000 0.000 0.988 41 G CA 0.384 45.481 45.100 -0.005 0.000 0.625 41 G HN 0.676 nan 8.290 nan 0.000 0.527 42 E N -0.174 120.029 120.200 0.004 0.000 2.373 42 E HA 0.523 4.874 4.350 0.000 0.000 0.263 42 E C -0.232 176.377 176.600 0.015 0.000 1.073 42 E CA -0.352 56.052 56.400 0.006 0.000 0.894 42 E CB 2.058 31.761 29.700 0.005 0.000 1.008 42 E HN 0.138 nan 8.360 nan 0.000 0.420 43 V N 3.020 122.943 119.914 0.015 0.000 2.604 43 V HA 0.323 4.443 4.120 0.000 0.000 0.305 43 V C -0.882 175.224 176.094 0.020 0.000 1.043 43 V CA -0.848 61.468 62.300 0.026 0.000 0.888 43 V CB 1.682 33.522 31.823 0.029 0.000 0.995 43 V HN 0.413 nan 8.190 nan 0.000 0.429 44 L N 5.921 127.160 121.223 0.026 0.000 2.356 44 L HA 0.720 5.060 4.340 0.000 0.000 0.277 44 L C -0.942 175.943 176.870 0.026 0.000 0.996 44 L CA -0.019 54.831 54.840 0.017 0.000 0.822 44 L CB 1.566 43.634 42.059 0.014 0.000 1.256 44 L HN 0.555 nan 8.230 nan 0.000 0.413 45 I N 5.174 125.748 120.570 0.006 0.000 2.355 45 I HA 0.753 4.923 4.170 0.000 0.000 0.288 45 I C -0.152 175.955 176.117 -0.017 0.000 0.999 45 I CA -0.137 61.172 61.300 0.015 0.000 1.163 45 I CB 1.678 39.639 38.000 -0.065 0.000 1.316 45 I HN 0.691 nan 8.210 nan 0.000 0.454 46 A N 5.909 128.741 122.820 0.020 0.000 2.374 46 A HA 0.727 5.047 4.320 0.000 0.000 0.305 46 A C -0.682 176.880 177.584 -0.037 0.000 1.053 46 A CA -0.643 51.374 52.037 -0.033 0.000 0.726 46 A CB 1.116 20.078 19.000 -0.065 0.000 1.229 46 A HN 0.656 nan 8.150 nan 0.000 0.431 47 Q N 0.614 120.394 119.800 -0.034 0.000 2.221 47 Q HA 0.501 4.841 4.340 0.000 0.000 0.242 47 Q C -1.166 174.755 176.000 -0.131 0.000 0.940 47 Q CA -0.359 55.447 55.803 0.006 0.000 0.896 47 Q CB 1.192 29.970 28.738 0.066 0.000 1.226 47 Q HN 0.657 nan 8.270 nan 0.000 0.463 48 F N 0.895 120.904 119.950 0.099 0.000 2.429 48 F HA 0.225 4.752 4.527 0.000 0.000 0.348 48 F C 1.026 176.867 175.800 0.069 0.000 1.109 48 F CA 0.198 58.244 58.000 0.077 0.000 1.232 48 F CB 0.918 39.950 39.000 0.052 0.000 1.157 48 F HN 0.508 nan 8.300 nan 0.000 0.564 49 T N -2.075 112.624 114.554 0.243 0.000 2.681 49 T HA 0.236 4.586 4.350 0.000 0.000 0.296 49 T C 0.622 175.380 174.700 0.095 0.000 1.157 49 T CA -0.774 61.413 62.100 0.145 0.000 1.025 49 T CB 1.314 70.263 68.868 0.135 0.000 1.441 49 T HN 0.631 nan 8.240 nan 0.000 0.504 50 E N -0.419 119.797 120.200 0.026 0.000 2.209 50 E HA -0.214 4.136 4.350 0.000 0.000 0.196 50 E C 1.140 177.562 176.600 -0.297 0.000 0.993 50 E CA 1.537 57.854 56.400 -0.140 0.000 0.819 50 E CB -0.143 29.430 29.700 -0.211 0.000 0.745 50 E HN 0.738 nan 8.360 nan 0.000 0.477 51 H N -1.691 117.378 119.070 -0.002 0.000 2.654 51 H HA 0.214 4.770 4.556 0.000 0.000 0.264 51 H C -0.379 174.961 175.328 0.020 0.000 0.954 51 H CA 0.595 56.605 56.048 -0.063 0.000 1.199 51 H CB 1.128 30.766 29.762 -0.207 0.000 1.446 51 H HN -0.121 nan 8.280 nan 0.000 0.516 52 T N 0.021 114.710 114.554 0.225 0.000 2.815 52 T HA 0.220 4.571 4.350 0.000 0.000 0.289 52 T C 0.452 175.368 174.700 0.360 0.000 1.000 52 T CA -0.475 61.829 62.100 0.338 0.000 0.958 52 T CB 1.342 70.415 68.868 0.341 0.000 0.944 52 T HN 0.278 nan 8.240 nan 0.000 0.442 53 S N 0.925 116.821 115.700 0.327 0.000 2.603 53 S HA 0.656 5.126 4.470 0.000 0.000 0.232 53 S C 0.428 175.210 174.600 0.303 0.000 1.016 53 S CA -0.386 57.981 58.200 0.280 0.000 0.976 53 S CB 0.519 63.783 63.200 0.106 0.000 0.921 53 S HN 0.879 nan 8.310 nan 0.000 0.516 54 A N 0.873 123.938 122.820 0.407 0.000 2.540 54 A HA 0.765 5.085 4.320 0.000 0.000 0.297 54 A C -1.425 176.329 177.584 0.282 0.000 1.056 54 A CA -0.667 51.590 52.037 0.366 0.000 0.700 54 A CB 0.997 20.108 19.000 0.185 0.000 1.280 54 A HN 0.366 nan 8.150 nan 0.000 0.398 55 I N 1.600 122.308 120.570 0.231 0.000 2.498 55 I HA 0.446 4.616 4.170 0.000 0.000 0.290 55 I C -0.131 176.016 176.117 0.050 0.000 1.032 55 I CA -0.446 60.892 61.300 0.064 0.000 1.073 55 I CB 2.224 40.180 38.000 -0.073 0.000 1.251 55 I HN 0.662 nan 8.210 nan 0.000 0.426 56 K N 5.819 126.223 120.400 0.006 0.000 2.244 56 K HA 0.695 5.015 4.320 0.000 0.000 0.260 56 K C -1.532 175.043 176.600 -0.042 0.000 0.951 56 K CA -0.552 55.728 56.287 -0.011 0.000 0.826 56 K CB 1.947 34.435 32.500 -0.019 0.000 1.108 56 K HN 0.394 nan 8.250 nan 0.000 0.433 57 V N 4.815 124.710 119.914 -0.032 0.000 2.384 57 V HA 0.407 4.527 4.120 0.000 0.000 0.287 57 V C -0.229 175.841 176.094 -0.041 0.000 1.020 57 V CA -0.834 61.442 62.300 -0.040 0.000 0.850 57 V CB 1.203 33.010 31.823 -0.027 0.000 0.987 57 V HN 0.723 nan 8.190 nan 0.000 0.436 58 R N 3.406 123.872 120.500 -0.057 0.000 2.310 58 R HA 0.692 5.032 4.340 0.000 0.000 0.324 58 R C 0.078 176.352 176.300 -0.043 0.000 0.955 58 R CA 0.467 56.535 56.100 -0.052 0.000 0.830 58 R CB 1.365 31.621 30.300 -0.073 0.000 1.154 58 R HN 1.126 nan 8.270 nan 0.000 0.458 59 G N 2.640 111.423 108.800 -0.028 0.000 2.459 59 G HA2 -0.150 3.810 3.960 0.000 0.000 0.685 59 G HA3 -0.150 3.810 3.960 0.000 0.000 0.685 59 G C -1.544 173.352 174.900 -0.007 0.000 1.303 59 G CA -0.977 44.111 45.100 -0.019 0.000 0.907 59 G HN 0.584 nan 8.290 nan 0.000 0.632 60 K N 0.121 120.521 120.400 0.001 0.000 2.379 60 K HA 0.664 4.984 4.320 0.000 0.000 0.284 60 K C 0.325 176.941 176.600 0.026 0.000 1.044 60 K CA 0.688 56.983 56.287 0.013 0.000 0.974 60 K CB 0.516 33.026 32.500 0.016 0.000 0.962 60 K HN 1.752 nan 8.250 nan 0.000 0.474 61 A N 4.154 126.998 122.820 0.039 0.000 2.574 61 A HA 0.304 4.624 4.320 0.000 0.000 0.297 61 A C -2.132 175.513 177.584 0.101 0.000 1.062 61 A CA -0.736 51.338 52.037 0.062 0.000 0.686 61 A CB 0.664 19.683 19.000 0.032 0.000 1.285 61 A HN 0.719 nan 8.150 nan 0.000 0.403 62 Y N 1.991 122.292 120.300 0.001 0.000 2.327 62 Y HA 0.714 5.265 4.550 0.000 0.000 0.336 62 Y C -0.657 175.247 175.900 0.007 0.000 1.035 62 Y CA -0.352 57.751 58.100 0.005 0.000 1.165 62 Y CB 0.654 39.118 38.460 0.007 0.000 1.181 62 Y HN 0.525 nan 8.280 nan 0.000 0.494 63 I N 6.438 126.785 120.570 -0.372 0.000 2.466 63 I HA 0.305 4.475 4.170 0.000 0.000 0.289 63 I C -1.089 174.831 176.117 -0.328 0.000 1.026 63 I CA -0.715 60.451 61.300 -0.222 0.000 1.078 63 I CB 2.038 39.966 38.000 -0.120 0.000 1.249 63 I HN 0.542 nan 8.210 nan 0.000 0.429 64 Q N 4.446 124.140 119.800 -0.177 0.000 2.316 64 Q HA 0.593 4.933 4.340 0.000 0.000 0.264 64 Q C -0.378 175.547 176.000 -0.124 0.000 0.987 64 Q CA -0.736 54.981 55.803 -0.143 0.000 0.852 64 Q CB 2.681 31.395 28.738 -0.040 0.000 1.287 64 Q HN 0.750 nan 8.270 nan 0.000 0.448 68 G N 0.302 109.121 108.800 0.032 0.000 2.343 68 G HA2 0.119 4.079 3.960 0.000 0.000 0.562 68 G HA3 0.119 4.079 3.960 0.000 0.000 0.562 68 G C -1.113 173.749 174.900 -0.063 0.000 1.269 68 G CA -0.287 44.809 45.100 -0.007 0.000 1.011 68 G HN 0.398 nan 8.290 nan 0.000 0.498 69 V N 0.000 119.858 119.914 -0.094 0.000 2.409 69 V HA 0.000 4.120 4.120 0.000 0.000 0.244 69 V CA 0.000 62.168 62.300 -0.220 0.000 1.235 69 V CB 0.000 31.644 31.823 -0.298 0.000 1.184 69 V HN 0.000 nan 8.190 nan 0.000 0.556