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_B DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTX HGVIES 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 0.000 174.733 174.600 0.221 0.000 1.055 7 S CA 0.000 58.286 58.200 0.143 0.000 1.107 7 S CB 0.000 63.277 63.200 0.129 0.000 0.593 8 D N 2.984 123.512 120.400 0.214 0.000 2.372 8 D HA 0.584 5.224 4.640 0.000 0.000 0.243 8 D C -0.128 176.365 176.300 0.322 0.000 1.121 8 D CA 0.598 54.727 54.000 0.215 0.000 0.898 8 D CB 0.603 41.515 40.800 0.187 0.000 1.202 8 D HN 0.433 nan 8.370 nan 0.000 0.428 9 F N -0.934 119.062 119.950 0.077 0.000 2.645 9 F HA 0.621 5.148 4.527 0.000 0.000 0.310 9 F C -1.653 174.110 175.800 -0.060 0.000 1.102 9 F CA -1.061 56.917 58.000 -0.036 0.000 0.952 9 F CB 0.895 39.872 39.000 -0.038 0.000 1.326 9 F HN 0.024 nan 8.300 nan 0.000 0.456 10 V N 2.403 122.350 119.914 0.054 0.000 2.604 10 V HA 0.636 4.756 4.120 0.000 0.000 0.305 10 V C -0.821 175.338 176.094 0.109 0.000 1.043 10 V CA -0.897 61.380 62.300 -0.039 0.000 0.888 10 V CB 1.782 33.527 31.823 -0.130 0.000 0.995 10 V HN 0.787 nan 8.190 nan 0.000 0.429 11 V N 6.015 125.977 119.914 0.079 0.000 2.398 11 V HA 0.556 4.676 4.120 0.000 0.000 0.286 11 V C -0.460 175.659 176.094 0.042 0.000 1.026 11 V CA -0.359 62.007 62.300 0.110 0.000 0.868 11 V CB 1.495 33.413 31.823 0.159 0.000 0.982 11 V HN 0.691 nan 8.190 nan 0.000 0.443 12 I N 4.815 125.415 120.570 0.049 0.000 2.418 12 I HA 0.494 4.664 4.170 0.000 0.000 0.287 12 I C -0.245 175.921 176.117 0.082 0.000 1.008 12 I CA -0.326 60.999 61.300 0.041 0.000 1.104 12 I CB 1.790 39.792 38.000 0.003 0.000 1.264 12 I HN 0.506 nan 8.210 nan 0.000 0.438 13 K N 5.283 125.767 120.400 0.140 0.000 2.274 13 K HA 0.822 5.142 4.320 0.000 0.000 0.262 13 K C -0.587 176.069 176.600 0.093 0.000 0.961 13 K CA -0.587 55.773 56.287 0.121 0.000 0.833 13 K CB 1.511 34.103 32.500 0.153 0.000 1.102 13 K HN 0.720 nan 8.250 nan 0.000 0.436 14 A N 4.970 127.820 122.820 0.049 0.000 2.450 14 A HA 0.240 4.560 4.320 0.000 0.000 0.255 14 A C 0.455 178.058 177.584 0.032 0.000 1.096 14 A CA -0.297 51.760 52.037 0.033 0.000 0.778 14 A CB -0.023 18.986 19.000 0.014 0.000 1.031 14 A HN 0.925 nan 8.150 nan 0.000 0.494 15 L N 1.417 122.660 121.223 0.033 0.000 2.640 15 L HA 0.232 4.572 4.340 0.000 0.000 0.230 15 L C 0.819 177.697 176.870 0.013 0.000 1.123 15 L CA 0.262 55.117 54.840 0.025 0.000 0.900 15 L CB -0.411 41.671 42.059 0.039 0.000 1.146 15 L HN 0.972 nan 8.230 nan 0.000 0.484 16 E N -2.033 118.173 120.200 0.010 0.000 2.447 16 E HA 0.269 4.619 4.350 0.000 0.000 0.279 16 E C -1.523 175.078 176.600 0.001 0.000 1.053 16 E CA -0.959 55.444 56.400 0.004 0.000 0.840 16 E CB 1.096 30.798 29.700 0.004 0.000 1.409 16 E HN -0.236 nan 8.360 nan 0.000 0.461 17 D N -0.349 120.050 120.400 -0.001 0.000 2.341 17 D HA 0.376 5.016 4.640 0.000 0.000 0.245 17 D C 0.845 177.141 176.300 -0.006 0.000 1.106 17 D CA 1.553 55.551 54.000 -0.003 0.000 0.905 17 D CB 1.197 41.995 40.800 -0.003 0.000 1.202 17 D HN 0.843 nan 8.370 nan 0.000 0.426 18 G N 0.659 109.453 108.800 -0.010 0.000 2.136 18 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 18 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 18 G C 0.341 175.228 174.900 -0.021 0.000 0.989 18 G CA 0.030 45.121 45.100 -0.015 0.000 0.682 18 G HN 0.486 nan 8.290 nan 0.000 0.522 19 V N 0.375 120.278 119.914 -0.019 0.000 2.763 19 V HA 0.266 4.386 4.120 0.000 0.000 0.306 19 V C 0.700 176.768 176.094 -0.044 0.000 1.059 19 V CA 0.500 62.784 62.300 -0.026 0.000 1.138 19 V CB 0.992 32.806 31.823 -0.015 0.000 0.940 19 V HN 0.486 nan 8.190 nan 0.000 0.489 20 N N 2.540 121.203 118.700 -0.062 0.000 2.342 20 N HA 0.598 5.338 4.740 0.000 0.000 0.293 20 N C -1.228 174.214 175.510 -0.115 0.000 1.026 20 N CA -0.564 52.429 53.050 -0.095 0.000 0.857 20 N CB 2.244 40.662 38.487 -0.115 0.000 1.256 20 N HN 0.418 nan 8.380 nan 0.000 0.484 21 V N 3.279 123.119 119.914 -0.124 0.000 2.384 21 V HA 0.480 4.600 4.120 0.000 0.000 0.287 21 V C -0.288 175.694 176.094 -0.186 0.000 1.020 21 V CA -0.554 61.667 62.300 -0.131 0.000 0.850 21 V CB 0.718 32.491 31.823 -0.083 0.000 0.987 21 V HN 0.569 nan 8.190 nan 0.000 0.436 22 I N 3.716 124.136 120.570 -0.250 0.000 2.433 22 I HA 0.627 4.797 4.170 0.000 0.000 0.292 22 I C 0.748 176.674 176.117 -0.319 0.000 1.001 22 I CA -0.373 60.710 61.300 -0.363 0.000 1.119 22 I CB 2.012 39.630 38.000 -0.637 0.000 1.289 22 I HN 0.683 nan 8.210 nan 0.000 0.438 23 G N 6.339 114.928 108.800 -0.351 0.000 2.338 23 G HA2 0.628 4.588 3.960 0.000 0.000 0.298 23 G HA3 0.628 4.588 3.960 0.000 0.000 0.298 23 G C -0.944 173.734 174.900 -0.370 0.000 1.140 23 G CA -0.330 44.554 45.100 -0.359 0.000 0.860 23 G HN 0.269 nan 8.290 nan 0.000 0.470 24 L N 1.761 122.978 121.223 -0.010 0.000 2.317 24 L HA 0.424 4.764 4.340 0.000 0.000 0.281 24 L C 1.164 178.224 176.870 0.316 0.000 1.024 24 L CA -0.566 54.382 54.840 0.180 0.000 0.810 24 L CB 1.816 43.991 42.059 0.194 0.000 1.240 24 L HN 0.673 nan 8.230 nan 0.000 0.427 25 T N 0.072 114.843 114.554 0.362 0.000 2.916 25 T HA 0.261 4.612 4.350 0.000 0.000 0.303 25 T C 0.322 175.137 174.700 0.193 0.000 1.025 25 T CA -0.645 61.649 62.100 0.323 0.000 1.142 25 T CB 0.484 69.496 68.868 0.240 0.000 0.947 25 T HN 0.545 nan 8.240 nan 0.000 0.544 26 R N 1.445 122.033 120.500 0.146 0.000 2.438 26 R HA 0.525 4.865 4.340 0.000 0.000 0.287 26 R C 0.695 177.021 176.300 0.043 0.000 1.077 26 R CA 0.873 57.019 56.100 0.077 0.000 1.034 26 R CB -0.248 30.072 30.300 0.033 0.000 0.993 26 R HN 1.175 nan 8.270 nan 0.000 0.459 27 G N 1.183 110.002 108.800 0.032 0.000 2.334 27 G HA2 0.026 3.986 3.960 0.000 0.000 0.315 27 G HA3 0.026 3.986 3.960 0.000 0.000 0.315 27 G C -0.009 174.906 174.900 0.025 0.000 1.284 27 G CA -0.227 44.885 45.100 0.020 0.000 0.985 27 G HN 0.665 nan 8.290 nan 0.000 0.504 28 A N -0.948 121.883 122.820 0.019 0.000 1.969 28 A HA 0.258 4.578 4.320 0.000 0.000 0.218 28 A C 0.912 178.510 177.584 0.024 0.000 1.169 28 A CA 2.327 54.375 52.037 0.018 0.000 0.635 28 A CB -0.311 18.696 19.000 0.012 0.000 0.810 28 A HN 0.598 nan 8.150 nan 0.000 0.445 29 D N -0.643 119.776 120.400 0.031 0.000 2.229 29 D HA 0.515 5.155 4.640 0.000 0.000 0.249 29 D C -0.772 175.561 176.300 0.055 0.000 1.027 29 D CA 0.330 54.351 54.000 0.035 0.000 0.923 29 D CB 1.434 42.254 40.800 0.033 0.000 1.174 29 D HN -0.005 nan 8.370 nan 0.000 0.443 30 T N 1.875 116.462 114.554 0.054 0.000 2.847 30 T HA 0.569 4.919 4.350 0.000 0.000 0.291 30 T C -0.110 174.630 174.700 0.067 0.000 0.998 30 T CA -0.903 61.247 62.100 0.083 0.000 0.967 30 T CB 1.168 70.084 68.868 0.080 0.000 0.954 30 T HN 0.400 nan 8.240 nan 0.000 0.441 31 R N 1.143 121.710 120.500 0.113 0.000 2.764 31 R HA 0.655 4.995 4.340 0.000 0.000 0.270 31 R C -1.492 174.963 176.300 0.258 0.000 1.014 31 R CA -1.023 55.113 56.100 0.060 0.000 0.904 31 R CB 0.794 31.103 30.300 0.014 0.000 1.236 31 R HN 0.201 nan 8.270 nan 0.000 0.466 32 F N 2.536 122.502 119.950 0.027 0.000 2.504 32 F HA 0.171 4.698 4.527 -0.000 0.000 0.369 32 F C 1.435 177.254 175.800 0.032 0.000 1.082 32 F CA -0.602 57.384 58.000 -0.022 0.000 1.216 32 F CB 0.353 39.329 39.000 -0.041 0.000 1.108 32 F HN 0.788 nan 8.300 nan 0.000 0.554 33 H N -0.570 118.650 119.070 0.250 0.000 2.654 33 H HA 0.241 4.797 4.556 0.000 0.000 0.264 33 H C -0.220 175.235 175.328 0.212 0.000 0.954 33 H CA 0.367 56.524 56.048 0.183 0.000 1.199 33 H CB 0.174 30.024 29.762 0.146 0.000 1.446 33 H HN 0.583 nan 8.280 nan 0.000 0.516 34 H N -0.475 118.519 119.070 -0.127 0.000 3.112 34 H HA 0.469 5.025 4.556 0.000 0.000 0.347 34 H C -1.705 173.547 175.328 -0.128 0.000 1.188 34 H CA -0.666 55.356 56.048 -0.044 0.000 1.240 34 H CB 1.913 31.709 29.762 0.056 0.000 1.920 34 H HN 0.172 nan 8.280 nan 0.000 0.535 35 S N 3.244 118.536 115.700 -0.681 0.000 2.605 35 S HA 0.400 4.870 4.470 0.000 0.000 0.308 35 S C -1.124 173.067 174.600 -0.682 0.000 1.113 35 S CA -0.697 57.183 58.200 -0.533 0.000 1.049 35 S CB 1.020 64.048 63.200 -0.287 0.000 1.001 35 S HN 0.628 nan 8.310 nan 0.000 0.480 36 E N 3.427 123.390 120.200 -0.394 0.000 2.156 36 E HA 0.349 4.699 4.350 0.000 0.000 0.279 36 E C -0.621 175.913 176.600 -0.109 0.000 0.965 36 E CA -0.551 55.746 56.400 -0.172 0.000 0.789 36 E CB 0.970 30.691 29.700 0.036 0.000 1.098 36 E HN 0.583 nan 8.360 nan 0.000 0.397 37 K N 4.968 125.323 120.400 -0.075 0.000 2.205 37 K HA 0.350 4.670 4.320 0.000 0.000 0.279 37 K C -1.023 175.562 176.600 -0.025 0.000 1.027 37 K CA -0.485 55.772 56.287 -0.051 0.000 0.932 37 K CB 0.522 32.997 32.500 -0.042 0.000 1.032 37 K HN 0.576 nan 8.250 nan 0.000 0.466 38 L N 3.836 125.046 121.223 -0.022 0.000 2.356 38 L HA 0.323 4.663 4.340 0.000 0.000 0.277 38 L C -0.383 176.482 176.870 -0.008 0.000 0.996 38 L CA -1.023 53.811 54.840 -0.010 0.000 0.822 38 L CB 1.921 43.977 42.059 -0.006 0.000 1.256 38 L HN 0.680 nan 8.230 nan 0.000 0.413 39 D N 2.178 122.576 120.400 -0.004 0.000 2.348 39 D HA 0.106 4.746 4.640 0.000 0.000 0.249 39 D C 0.009 176.309 176.300 -0.000 0.000 1.110 39 D CA -0.483 53.515 54.000 -0.003 0.000 0.967 39 D CB 1.284 42.082 40.800 -0.003 0.000 1.139 39 D HN 0.297 nan 8.370 nan 0.000 0.466 40 K N 0.081 120.481 120.400 -0.000 0.000 2.477 40 K HA 0.021 4.341 4.320 0.000 0.000 0.275 40 K C 0.902 177.502 176.600 -0.000 0.000 1.054 40 K CA 1.019 57.306 56.287 0.001 0.000 1.135 40 K CB -0.166 32.334 32.500 -0.001 0.000 0.854 40 K HN 0.684 nan 8.250 nan 0.000 0.484 41 G N 3.017 111.818 108.800 0.002 0.000 2.199 41 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 41 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 41 G C -0.224 174.677 174.900 0.003 0.000 0.982 41 G CA 0.220 45.318 45.100 -0.002 0.000 0.632 41 G HN 0.690 nan 8.290 nan 0.000 0.529 42 E N -0.043 120.161 120.200 0.006 0.000 2.366 42 E HA 0.493 4.843 4.350 0.000 0.000 0.266 42 E C -0.183 176.427 176.600 0.017 0.000 1.051 42 E CA -0.342 56.063 56.400 0.008 0.000 0.884 42 E CB 2.071 31.774 29.700 0.005 0.000 1.006 42 E HN 0.126 nan 8.360 nan 0.000 0.417 43 V N 3.446 123.371 119.914 0.018 0.000 2.555 43 V HA 0.308 4.428 4.120 0.000 0.000 0.302 43 V C -0.713 175.395 176.094 0.022 0.000 1.038 43 V CA -0.825 61.494 62.300 0.031 0.000 0.887 43 V CB 1.601 33.446 31.823 0.037 0.000 0.991 43 V HN 0.428 nan 8.190 nan 0.000 0.434 44 L N 6.123 127.362 121.223 0.026 0.000 2.333 44 L HA 0.691 5.031 4.340 0.000 0.000 0.280 44 L C -0.851 176.033 176.870 0.024 0.000 1.004 44 L CA 0.036 54.884 54.840 0.014 0.000 0.820 44 L CB 1.500 43.562 42.059 0.006 0.000 1.247 44 L HN 0.563 nan 8.230 nan 0.000 0.416 45 I N 5.522 126.098 120.570 0.010 0.000 2.359 45 I HA 0.688 4.858 4.170 0.000 0.000 0.284 45 I C -0.056 176.055 176.117 -0.010 0.000 1.018 45 I CA -0.073 61.240 61.300 0.023 0.000 1.173 45 I CB 1.460 39.434 38.000 -0.044 0.000 1.326 45 I HN 0.687 nan 8.210 nan 0.000 0.462 46 A N 5.997 128.828 122.820 0.018 0.000 2.343 46 A HA 0.707 5.027 4.320 0.000 0.000 0.316 46 A C -0.493 177.066 177.584 -0.041 0.000 1.104 46 A CA -0.640 51.375 52.037 -0.037 0.000 0.768 46 A CB 0.965 19.919 19.000 -0.078 0.000 1.213 46 A HN 0.653 nan 8.150 nan 0.000 0.456 47 Q N 0.623 120.402 119.800 -0.035 0.000 2.260 47 Q HA 0.438 4.778 4.340 0.000 0.000 0.238 47 Q C -1.202 174.710 176.000 -0.145 0.000 0.948 47 Q CA -0.214 55.588 55.803 -0.001 0.000 0.895 47 Q CB 1.038 29.814 28.738 0.064 0.000 1.218 47 Q HN 0.649 nan 8.270 nan 0.000 0.470 48 F N 1.037 121.043 119.950 0.093 0.000 2.429 48 F HA 0.208 4.735 4.527 0.000 0.000 0.348 48 F C 0.998 176.839 175.800 0.068 0.000 1.109 48 F CA 0.136 58.179 58.000 0.071 0.000 1.232 48 F CB 0.960 39.987 39.000 0.045 0.000 1.157 48 F HN 0.486 nan 8.300 nan 0.000 0.564 49 T N -1.692 113.016 114.554 0.255 0.000 2.778 49 T HA 0.249 4.599 4.350 0.000 0.000 0.293 49 T C 0.726 175.491 174.700 0.107 0.000 1.144 49 T CA -0.749 61.445 62.100 0.157 0.000 1.010 49 T CB 1.393 70.346 68.868 0.141 0.000 1.325 49 T HN 0.657 nan 8.240 nan 0.000 0.515 50 E N -0.301 119.923 120.200 0.041 0.000 2.171 50 E HA -0.254 4.096 4.350 0.000 0.000 0.197 50 E C 1.093 177.534 176.600 -0.265 0.000 0.997 50 E CA 1.692 58.022 56.400 -0.116 0.000 0.810 50 E CB -0.173 29.420 29.700 -0.177 0.000 0.738 50 E HN 0.774 nan 8.360 nan 0.000 0.467 51 H N -1.558 117.515 119.070 0.005 0.000 2.648 51 H HA 0.228 4.784 4.556 0.000 0.000 0.265 51 H C -0.357 174.991 175.328 0.034 0.000 0.961 51 H CA 0.647 56.666 56.048 -0.049 0.000 1.185 51 H CB 1.119 30.769 29.762 -0.186 0.000 1.449 51 H HN -0.115 nan 8.280 nan 0.000 0.523 52 T N -0.004 114.689 114.554 0.233 0.000 2.864 52 T HA 0.218 4.568 4.350 0.000 0.000 0.299 52 T C 0.467 175.382 174.700 0.359 0.000 1.011 52 T CA -0.451 61.857 62.100 0.346 0.000 0.975 52 T CB 1.340 70.413 68.868 0.341 0.000 0.962 52 T HN 0.287 nan 8.240 nan 0.000 0.448 53 S N 1.025 116.917 115.700 0.320 0.000 2.578 53 S HA 0.650 5.120 4.470 0.000 0.000 0.228 53 S C 0.530 175.309 174.600 0.297 0.000 1.022 53 S CA -0.383 57.977 58.200 0.267 0.000 0.967 53 S CB 0.565 63.826 63.200 0.102 0.000 0.914 53 S HN 0.838 nan 8.310 nan 0.000 0.515 54 A N 0.914 123.960 122.820 0.375 0.000 2.549 54 A HA 0.811 5.131 4.320 0.000 0.000 0.297 54 A C -1.428 176.299 177.584 0.238 0.000 1.061 54 A CA -0.735 51.509 52.037 0.345 0.000 0.690 54 A CB 1.120 20.226 19.000 0.176 0.000 1.287 54 A HN 0.362 nan 8.150 nan 0.000 0.402 55 I N 1.234 121.908 120.570 0.173 0.000 2.499 55 I HA 0.413 4.583 4.170 0.000 0.000 0.288 55 I C -0.277 175.820 176.117 -0.033 0.000 1.048 55 I CA -0.425 60.871 61.300 -0.006 0.000 1.062 55 I CB 2.263 40.194 38.000 -0.114 0.000 1.238 55 I HN 0.689 nan 8.210 nan 0.000 0.426 56 K N 5.649 125.977 120.400 -0.120 0.000 2.221 56 K HA 0.747 5.067 4.320 0.000 0.000 0.258 56 K C -1.511 175.004 176.600 -0.143 0.000 0.944 56 K CA -0.544 55.664 56.287 -0.132 0.000 0.823 56 K CB 1.897 34.266 32.500 -0.219 0.000 1.113 56 K HN 0.394 nan 8.250 nan 0.000 0.431 57 V N 4.748 124.606 119.914 -0.095 0.000 2.487 57 V HA 0.480 4.600 4.120 0.000 0.000 0.298 57 V C -0.527 175.527 176.094 -0.066 0.000 1.028 57 V CA -0.881 61.370 62.300 -0.082 0.000 0.860 57 V CB 1.501 33.289 31.823 -0.057 0.000 0.991 57 V HN 0.768 nan 8.190 nan 0.000 0.427 58 R N 2.974 123.432 120.500 -0.069 0.000 2.437 58 R HA 0.766 5.106 4.340 0.000 0.000 0.310 58 R C 0.208 176.489 176.300 -0.033 0.000 0.955 58 R CA -0.180 55.892 56.100 -0.047 0.000 0.851 58 R CB 1.985 32.253 30.300 -0.053 0.000 1.161 58 R HN 1.149 nan 8.270 nan 0.000 0.446 59 G N 1.931 110.720 108.800 -0.019 0.000 2.497 59 G HA2 -0.176 3.784 3.960 0.000 0.000 0.686 59 G HA3 -0.176 3.784 3.960 0.000 0.000 0.686 59 G C -1.286 173.612 174.900 -0.003 0.000 1.288 59 G CA -1.052 44.042 45.100 -0.010 0.000 0.899 59 G HN 0.511 nan 8.290 nan 0.000 0.608 60 K N 0.219 120.622 120.400 0.005 0.000 2.383 60 K HA 0.592 4.912 4.320 0.000 0.000 0.286 60 K C 0.329 176.944 176.600 0.026 0.000 1.051 60 K CA 0.543 56.840 56.287 0.016 0.000 0.974 60 K CB 0.161 32.671 32.500 0.017 0.000 0.968 60 K HN 1.602 nan 8.250 nan 0.000 0.475 61 A N 4.315 127.157 122.820 0.037 0.000 2.549 61 A HA 0.308 4.628 4.320 0.000 0.000 0.297 61 A C -2.115 175.528 177.584 0.099 0.000 1.061 61 A CA -0.759 51.313 52.037 0.058 0.000 0.690 61 A CB 0.801 19.815 19.000 0.024 0.000 1.287 61 A HN 0.743 nan 8.150 nan 0.000 0.402 62 Y N 1.889 122.187 120.300 -0.003 0.000 2.341 62 Y HA 0.726 5.276 4.550 0.000 0.000 0.340 62 Y C -0.824 175.077 175.900 0.001 0.000 0.997 62 Y CA -0.562 57.539 58.100 0.001 0.000 1.149 62 Y CB 0.720 39.182 38.460 0.003 0.000 1.171 62 Y HN 0.517 nan 8.280 nan 0.000 0.494 63 I N 6.789 127.090 120.570 -0.448 0.000 2.436 63 I HA 0.319 4.489 4.170 0.000 0.000 0.289 63 I C -1.113 174.726 176.117 -0.464 0.000 1.010 63 I CA -0.730 60.376 61.300 -0.323 0.000 1.098 63 I CB 1.895 39.795 38.000 -0.165 0.000 1.266 63 I HN 0.571 nan 8.210 nan 0.000 0.434 64 Q N 4.881 124.493 119.800 -0.312 0.000 2.337 64 Q HA 0.698 5.038 4.340 0.000 0.000 0.266 64 Q C -0.553 175.343 176.000 -0.174 0.000 1.023 64 Q CA -0.925 54.739 55.803 -0.232 0.000 0.829 64 Q CB 2.749 31.409 28.738 -0.130 0.000 1.306 64 Q HN 0.737 nan 8.270 nan 0.000 0.449 68 G N 0.144 108.968 108.800 0.040 0.000 2.265 68 G HA2 0.144 4.104 3.960 0.000 0.000 0.246 68 G HA3 0.144 4.104 3.960 0.000 0.000 0.246 68 G C -1.647 173.216 174.900 -0.061 0.000 1.299 68 G CA -0.278 44.821 45.100 -0.002 0.000 1.117 68 G HN 0.210 nan 8.290 nan 0.000 0.485 69 V N 1.049 120.919 119.914 -0.073 0.000 2.628 69 V HA 0.735 4.855 4.120 0.000 0.000 0.306 69 V C 0.267 176.277 176.094 -0.139 0.000 1.045 69 V CA -0.398 61.797 62.300 -0.176 0.000 0.905 69 V CB 1.397 33.139 31.823 -0.135 0.000 0.997 69 V HN 1.042 nan 8.190 nan 0.000 0.436 70 I N 1.125 121.570 120.570 -0.209 0.000 2.468 70 I HA 0.682 4.852 4.170 0.000 0.000 0.285 70 I C -0.572 175.472 176.117 -0.123 0.000 1.039 70 I CA -0.516 60.714 61.300 -0.117 0.000 1.074 70 I CB 1.787 39.744 38.000 -0.072 0.000 1.228 70 I HN 0.666 nan 8.210 nan 0.000 0.436 71 E N 4.726 124.923 120.200 -0.004 0.000 2.151 71 E HA 0.460 4.810 4.350 0.000 0.000 0.275 71 E C -0.625 176.015 176.600 0.068 0.000 0.936 71 E CA -0.457 56.008 56.400 0.108 0.000 0.777 71 E CB 1.727 31.570 29.700 0.238 0.000 1.108 71 E HN 0.749 nan 8.360 nan 0.000 0.401 72 S N 0.000 115.738 115.700 0.064 0.000 2.498 72 S HA 0.000 4.470 4.470 0.000 0.000 0.327 72 S CA 0.000 58.224 58.200 0.039 0.000 1.107 72 S CB 0.000 63.219 63.200 0.031 0.000 0.593 72 S HN 0.000 nan 8.310 nan 0.000 0.517