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 2ext_1_B DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR 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 0.000 174.745 174.600 0.241 0.000 1.055 7 S CA 0.000 58.295 58.200 0.158 0.000 1.107 7 S CB 0.000 63.289 63.200 0.149 0.000 0.593 8 D N 2.306 122.836 120.400 0.216 0.000 2.399 8 D HA 0.529 5.169 4.640 0.000 0.000 0.241 8 D C -0.131 176.356 176.300 0.313 0.000 1.133 8 D CA 0.833 54.950 54.000 0.196 0.000 0.890 8 D CB 0.336 41.236 40.800 0.166 0.000 1.201 8 D HN 0.414 nan 8.370 nan 0.000 0.432 9 F N -1.176 118.820 119.950 0.077 0.000 2.686 9 F HA 0.627 5.154 4.527 0.000 0.000 0.311 9 F C -1.584 174.183 175.800 -0.055 0.000 1.128 9 F CA -1.108 56.870 58.000 -0.036 0.000 0.946 9 F CB 0.862 39.838 39.000 -0.039 0.000 1.336 9 F HN 0.035 nan 8.300 nan 0.000 0.457 10 V N 2.165 122.117 119.914 0.064 0.000 2.680 10 V HA 0.670 4.790 4.120 0.000 0.000 0.309 10 V C -0.809 175.358 176.094 0.122 0.000 1.052 10 V CA -0.931 61.358 62.300 -0.019 0.000 0.908 10 V CB 1.835 33.596 31.823 -0.103 0.000 1.001 10 V HN 0.786 nan 8.190 nan 0.000 0.431 11 V N 5.559 125.530 119.914 0.095 0.000 2.398 11 V HA 0.558 4.678 4.120 0.000 0.000 0.286 11 V C -0.537 175.599 176.094 0.072 0.000 1.026 11 V CA -0.359 62.016 62.300 0.125 0.000 0.868 11 V CB 1.530 33.457 31.823 0.173 0.000 0.982 11 V HN 0.691 nan 8.190 nan 0.000 0.443 12 I N 4.836 125.445 120.570 0.065 0.000 2.439 12 I HA 0.476 4.646 4.170 0.000 0.000 0.285 12 I C -0.245 175.920 176.117 0.080 0.000 1.021 12 I CA -0.281 61.053 61.300 0.056 0.000 1.091 12 I CB 1.719 39.728 38.000 0.015 0.000 1.242 12 I HN 0.494 nan 8.210 nan 0.000 0.439 13 K N 5.304 125.781 120.400 0.128 0.000 2.274 13 K HA 0.823 5.143 4.320 0.000 0.000 0.262 13 K C -0.530 176.120 176.600 0.083 0.000 0.961 13 K CA -0.576 55.772 56.287 0.101 0.000 0.833 13 K CB 1.447 34.014 32.500 0.112 0.000 1.102 13 K HN 0.713 nan 8.250 nan 0.000 0.436 14 A N 4.978 127.824 122.820 0.044 0.000 2.450 14 A HA 0.246 4.566 4.320 0.000 0.000 0.255 14 A C 0.475 178.078 177.584 0.031 0.000 1.096 14 A CA -0.323 51.733 52.037 0.031 0.000 0.778 14 A CB 0.019 19.027 19.000 0.014 0.000 1.031 14 A HN 0.931 nan 8.150 nan 0.000 0.494 15 L N 1.345 122.589 121.223 0.034 0.000 2.640 15 L HA 0.230 4.570 4.340 0.000 0.000 0.230 15 L C 0.784 177.664 176.870 0.016 0.000 1.123 15 L CA 0.280 55.137 54.840 0.028 0.000 0.900 15 L CB -0.397 41.689 42.059 0.044 0.000 1.146 15 L HN 0.967 nan 8.230 nan 0.000 0.484 16 E N -2.026 118.181 120.200 0.012 0.000 2.437 16 E HA 0.269 4.619 4.350 0.000 0.000 0.280 16 E C -1.534 175.068 176.600 0.003 0.000 1.044 16 E CA -0.957 55.447 56.400 0.006 0.000 0.826 16 E CB 1.133 30.838 29.700 0.007 0.000 1.358 16 E HN -0.230 nan 8.360 nan 0.000 0.459 17 D N -0.318 120.083 120.400 0.000 0.000 2.362 17 D HA 0.370 5.010 4.640 0.000 0.000 0.242 17 D C 0.931 177.228 176.300 -0.004 0.000 1.132 17 D CA 1.587 55.586 54.000 -0.002 0.000 0.907 17 D CB 1.142 41.941 40.800 -0.003 0.000 1.195 17 D HN 0.855 nan 8.370 nan 0.000 0.429 18 G N 0.135 108.930 108.800 -0.008 0.000 2.141 18 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 18 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 18 G C 0.298 175.188 174.900 -0.017 0.000 0.982 18 G CA 0.053 45.146 45.100 -0.012 0.000 0.662 18 G HN 0.478 nan 8.290 nan 0.000 0.527 19 V N 0.629 120.534 119.914 -0.016 0.000 2.655 19 V HA 0.277 4.397 4.120 0.000 0.000 0.300 19 V C 0.702 176.773 176.094 -0.038 0.000 1.044 19 V CA 0.373 62.660 62.300 -0.021 0.000 1.095 19 V CB 1.097 32.913 31.823 -0.011 0.000 0.952 19 V HN 0.460 nan 8.190 nan 0.000 0.485 20 N N 2.686 121.354 118.700 -0.055 0.000 2.314 20 N HA 0.598 5.338 4.740 0.000 0.000 0.294 20 N C -1.321 174.124 175.510 -0.107 0.000 1.029 20 N CA -0.617 52.380 53.050 -0.087 0.000 0.845 20 N CB 2.321 40.746 38.487 -0.103 0.000 1.321 20 N HN 0.413 nan 8.380 nan 0.000 0.481 21 V N 3.654 123.498 119.914 -0.116 0.000 2.384 21 V HA 0.477 4.597 4.120 0.000 0.000 0.287 21 V C -0.270 175.714 176.094 -0.183 0.000 1.020 21 V CA -0.524 61.701 62.300 -0.124 0.000 0.850 21 V CB 1.024 32.802 31.823 -0.075 0.000 0.987 21 V HN 0.552 nan 8.190 nan 0.000 0.436 22 I N 3.717 124.131 120.570 -0.260 0.000 2.433 22 I HA 0.625 4.795 4.170 0.000 0.000 0.292 22 I C 0.751 176.659 176.117 -0.349 0.000 1.001 22 I CA -0.351 60.708 61.300 -0.401 0.000 1.119 22 I CB 1.996 39.551 38.000 -0.741 0.000 1.289 22 I HN 0.685 nan 8.210 nan 0.000 0.438 23 G N 6.266 114.840 108.800 -0.377 0.000 2.338 23 G HA2 0.635 4.595 3.960 0.000 0.000 0.298 23 G HA3 0.635 4.595 3.960 0.000 0.000 0.298 23 G C -0.975 173.677 174.900 -0.413 0.000 1.140 23 G CA -0.337 44.523 45.100 -0.400 0.000 0.860 23 G HN 0.291 nan 8.290 nan 0.000 0.470 24 L N 1.750 122.957 121.223 -0.027 0.000 2.317 24 L HA 0.405 4.745 4.340 0.000 0.000 0.281 24 L C 1.133 178.196 176.870 0.321 0.000 1.024 24 L CA -0.519 54.431 54.840 0.185 0.000 0.810 24 L CB 1.915 44.098 42.059 0.206 0.000 1.240 24 L HN 0.683 nan 8.230 nan 0.000 0.427 25 T N 0.288 115.067 114.554 0.374 0.000 2.916 25 T HA 0.217 4.567 4.350 0.000 0.000 0.303 25 T C 0.309 175.128 174.700 0.198 0.000 1.025 25 T CA -0.616 61.683 62.100 0.331 0.000 1.142 25 T CB 0.431 69.446 68.868 0.244 0.000 0.947 25 T HN 0.565 nan 8.240 nan 0.000 0.544 26 R N 1.665 122.256 120.500 0.152 0.000 2.438 26 R HA 0.523 4.863 4.340 0.000 0.000 0.287 26 R C 0.664 176.992 176.300 0.047 0.000 1.077 26 R CA 0.782 56.931 56.100 0.082 0.000 1.034 26 R CB -0.291 30.033 30.300 0.040 0.000 0.993 26 R HN 1.163 nan 8.270 nan 0.000 0.459 27 G N 1.304 110.126 108.800 0.035 0.000 2.315 27 G HA2 0.045 4.005 3.960 0.000 0.000 0.296 27 G HA3 0.045 4.005 3.960 0.000 0.000 0.296 27 G C -0.015 174.901 174.900 0.026 0.000 1.289 27 G CA -0.207 44.906 45.100 0.022 0.000 0.996 27 G HN 0.666 nan 8.290 nan 0.000 0.487 28 A N -0.932 121.899 122.820 0.020 0.000 1.969 28 A HA 0.243 4.563 4.320 0.000 0.000 0.218 28 A C 0.904 178.502 177.584 0.024 0.000 1.169 28 A CA 2.294 54.342 52.037 0.018 0.000 0.635 28 A CB -0.350 18.657 19.000 0.013 0.000 0.810 28 A HN 0.597 nan 8.150 nan 0.000 0.445 29 D N -0.505 119.914 120.400 0.032 0.000 2.229 29 D HA 0.479 5.119 4.640 0.000 0.000 0.249 29 D C -0.798 175.535 176.300 0.057 0.000 1.027 29 D CA 0.313 54.335 54.000 0.036 0.000 0.923 29 D CB 1.368 42.188 40.800 0.034 0.000 1.174 29 D HN -0.011 nan 8.370 nan 0.000 0.443 30 T N 1.842 116.428 114.554 0.054 0.000 2.892 30 T HA 0.507 4.857 4.350 0.000 0.000 0.311 30 T C -0.001 174.738 174.700 0.066 0.000 1.033 30 T CA -0.881 61.267 62.100 0.081 0.000 0.991 30 T CB 0.889 69.801 68.868 0.073 0.000 0.981 30 T HN 0.351 nan 8.240 nan 0.000 0.457 31 R N 1.183 121.753 120.500 0.116 0.000 2.836 31 R HA 0.708 5.048 4.340 0.000 0.000 0.269 31 R C -1.300 175.161 176.300 0.269 0.000 1.010 31 R CA -1.062 55.089 56.100 0.084 0.000 0.930 31 R CB 0.919 31.255 30.300 0.059 0.000 1.218 31 R HN 0.158 nan 8.270 nan 0.000 0.473 32 F N 2.563 122.532 119.950 0.032 0.000 2.504 32 F HA 0.142 4.669 4.527 -0.000 0.000 0.369 32 F C 1.366 177.187 175.800 0.035 0.000 1.082 32 F CA -0.587 57.403 58.000 -0.017 0.000 1.216 32 F CB 0.472 39.451 39.000 -0.035 0.000 1.108 32 F HN 0.821 nan 8.300 nan 0.000 0.554 33 H N -0.479 118.737 119.070 0.243 0.000 2.750 33 H HA 0.251 4.807 4.556 0.000 0.000 0.263 33 H C -0.345 175.102 175.328 0.199 0.000 0.964 33 H CA 0.205 56.360 56.048 0.179 0.000 1.205 33 H CB 0.210 30.061 29.762 0.147 0.000 1.454 33 H HN 0.568 nan 8.280 nan 0.000 0.503 34 H N -0.420 118.560 119.070 -0.150 0.000 3.112 34 H HA 0.501 5.057 4.556 0.000 0.000 0.347 34 H C -1.705 173.532 175.328 -0.151 0.000 1.188 34 H CA -0.649 55.365 56.048 -0.058 0.000 1.240 34 H CB 1.970 31.754 29.762 0.037 0.000 1.920 34 H HN 0.175 nan 8.280 nan 0.000 0.535 35 S N 3.182 118.457 115.700 -0.709 0.000 2.605 35 S HA 0.382 4.852 4.470 0.000 0.000 0.308 35 S C -1.115 173.094 174.600 -0.652 0.000 1.113 35 S CA -0.686 57.198 58.200 -0.526 0.000 1.049 35 S CB 1.001 64.020 63.200 -0.303 0.000 1.001 35 S HN 0.629 nan 8.310 nan 0.000 0.480 36 E N 3.404 123.406 120.200 -0.331 0.000 2.156 36 E HA 0.360 4.711 4.350 0.000 0.000 0.279 36 E C -0.631 175.917 176.600 -0.088 0.000 0.965 36 E CA -0.502 55.830 56.400 -0.113 0.000 0.789 36 E CB 0.940 30.687 29.700 0.079 0.000 1.098 36 E HN 0.572 nan 8.360 nan 0.000 0.397 37 K N 4.572 124.933 120.400 -0.064 0.000 2.143 37 K HA 0.403 4.723 4.320 0.000 0.000 0.272 37 K C -0.972 175.615 176.600 -0.022 0.000 1.001 37 K CA -0.518 55.742 56.287 -0.046 0.000 0.915 37 K CB 0.568 33.044 32.500 -0.041 0.000 1.047 37 K HN 0.559 nan 8.250 nan 0.000 0.458 38 L N 3.576 124.788 121.223 -0.019 0.000 2.381 38 L HA 0.331 4.671 4.340 0.000 0.000 0.274 38 L C -0.533 176.333 176.870 -0.007 0.000 0.988 38 L CA -1.060 53.775 54.840 -0.008 0.000 0.824 38 L CB 1.951 44.007 42.059 -0.004 0.000 1.263 38 L HN 0.711 nan 8.230 nan 0.000 0.410 39 D N 2.005 122.403 120.400 -0.004 0.000 2.387 39 D HA 0.122 4.762 4.640 0.000 0.000 0.251 39 D C -0.021 176.279 176.300 -0.001 0.000 1.141 39 D CA -0.466 53.532 54.000 -0.003 0.000 0.987 39 D CB 1.228 42.026 40.800 -0.003 0.000 1.116 39 D HN 0.280 nan 8.370 nan 0.000 0.491 40 K N 0.030 120.429 120.400 -0.001 0.000 2.504 40 K HA 0.073 4.393 4.320 0.000 0.000 0.278 40 K C 0.864 177.463 176.600 -0.001 0.000 1.025 40 K CA 0.992 57.279 56.287 0.001 0.000 1.093 40 K CB -0.151 32.349 32.500 -0.001 0.000 0.873 40 K HN 0.642 nan 8.250 nan 0.000 0.483 41 G N 2.953 111.753 108.800 -0.000 0.000 2.199 41 G HA2 -0.265 3.695 3.960 0.000 0.000 0.254 41 G HA3 -0.265 3.695 3.960 0.000 0.000 0.254 41 G C -0.199 174.700 174.900 -0.002 0.000 0.982 41 G CA 0.244 45.340 45.100 -0.005 0.000 0.632 41 G HN 0.696 nan 8.290 nan 0.000 0.529 42 E N -0.201 120.000 120.200 0.002 0.000 2.390 42 E HA 0.492 4.842 4.350 0.000 0.000 0.261 42 E C -0.188 176.419 176.600 0.012 0.000 1.076 42 E CA -0.175 56.227 56.400 0.004 0.000 0.905 42 E CB 1.880 31.582 29.700 0.003 0.000 0.984 42 E HN 0.144 nan 8.360 nan 0.000 0.427 43 V N 3.187 123.108 119.914 0.012 0.000 2.588 43 V HA 0.297 4.417 4.120 0.000 0.000 0.304 43 V C -0.897 175.207 176.094 0.016 0.000 1.042 43 V CA -0.839 61.474 62.300 0.022 0.000 0.877 43 V CB 1.661 33.499 31.823 0.024 0.000 0.996 43 V HN 0.413 nan 8.190 nan 0.000 0.425 44 L N 6.218 127.453 121.223 0.021 0.000 2.333 44 L HA 0.718 5.058 4.340 0.000 0.000 0.280 44 L C -0.893 175.988 176.870 0.018 0.000 1.004 44 L CA 0.011 54.856 54.840 0.010 0.000 0.820 44 L CB 1.501 43.562 42.059 0.004 0.000 1.247 44 L HN 0.564 nan 8.230 nan 0.000 0.416 45 I N 5.508 126.078 120.570 0.001 0.000 2.354 45 I HA 0.696 4.866 4.170 0.000 0.000 0.286 45 I C -0.095 176.008 176.117 -0.022 0.000 1.007 45 I CA -0.090 61.217 61.300 0.011 0.000 1.167 45 I CB 1.539 39.505 38.000 -0.057 0.000 1.320 45 I HN 0.700 nan 8.210 nan 0.000 0.458 46 A N 6.088 128.913 122.820 0.008 0.000 2.343 46 A HA 0.710 5.030 4.320 0.000 0.000 0.316 46 A C -0.474 177.075 177.584 -0.058 0.000 1.104 46 A CA -0.629 51.377 52.037 -0.051 0.000 0.768 46 A CB 0.917 19.861 19.000 -0.093 0.000 1.213 46 A HN 0.658 nan 8.150 nan 0.000 0.456 47 Q N 0.599 120.370 119.800 -0.049 0.000 2.260 47 Q HA 0.466 4.806 4.340 0.000 0.000 0.238 47 Q C -1.186 174.723 176.000 -0.152 0.000 0.948 47 Q CA -0.213 55.585 55.803 -0.008 0.000 0.895 47 Q CB 1.040 29.813 28.738 0.058 0.000 1.218 47 Q HN 0.659 nan 8.270 nan 0.000 0.470 48 F N 0.780 120.787 119.950 0.094 0.000 2.399 48 F HA 0.273 4.800 4.527 0.000 0.000 0.342 48 F C 0.928 176.769 175.800 0.068 0.000 1.106 48 F CA 0.085 58.128 58.000 0.072 0.000 1.196 48 F CB 1.183 40.211 39.000 0.048 0.000 1.163 48 F HN 0.508 nan 8.300 nan 0.000 0.547 49 T N -2.056 112.650 114.554 0.253 0.000 2.681 49 T HA 0.239 4.589 4.350 0.000 0.000 0.296 49 T C 0.695 175.458 174.700 0.105 0.000 1.157 49 T CA -0.733 61.460 62.100 0.154 0.000 1.025 49 T CB 1.326 70.278 68.868 0.140 0.000 1.441 49 T HN 0.650 nan 8.240 nan 0.000 0.504 50 E N -0.227 119.997 120.200 0.040 0.000 2.171 50 E HA -0.258 4.092 4.350 0.000 0.000 0.197 50 E C 1.125 177.565 176.600 -0.267 0.000 0.997 50 E CA 1.736 58.062 56.400 -0.122 0.000 0.810 50 E CB -0.186 29.400 29.700 -0.191 0.000 0.738 50 E HN 0.761 nan 8.360 nan 0.000 0.467 51 H N -1.568 117.509 119.070 0.011 0.000 2.648 51 H HA 0.239 4.795 4.556 0.000 0.000 0.265 51 H C -0.383 174.976 175.328 0.052 0.000 0.961 51 H CA 0.642 56.667 56.048 -0.038 0.000 1.185 51 H CB 1.145 30.801 29.762 -0.176 0.000 1.449 51 H HN -0.112 nan 8.280 nan 0.000 0.523 52 T N -0.042 114.655 114.554 0.239 0.000 2.847 52 T HA 0.222 4.572 4.350 0.000 0.000 0.291 52 T C 0.444 175.364 174.700 0.366 0.000 0.998 52 T CA -0.455 61.854 62.100 0.350 0.000 0.967 52 T CB 1.329 70.403 68.868 0.344 0.000 0.954 52 T HN 0.287 nan 8.240 nan 0.000 0.441 53 S N 1.042 116.938 115.700 0.327 0.000 2.603 53 S HA 0.664 5.134 4.470 0.000 0.000 0.232 53 S C 0.454 175.223 174.600 0.283 0.000 1.016 53 S CA -0.342 58.020 58.200 0.271 0.000 0.976 53 S CB 0.538 63.800 63.200 0.102 0.000 0.921 53 S HN 0.852 nan 8.310 nan 0.000 0.516 54 A N 0.849 123.900 122.820 0.386 0.000 2.574 54 A HA 0.805 5.125 4.320 0.000 0.000 0.297 54 A C -1.463 176.281 177.584 0.266 0.000 1.062 54 A CA -0.731 51.527 52.037 0.368 0.000 0.686 54 A CB 1.092 20.205 19.000 0.188 0.000 1.285 54 A HN 0.375 nan 8.150 nan 0.000 0.403 55 I N 1.082 121.774 120.570 0.203 0.000 2.533 55 I HA 0.438 4.608 4.170 0.000 0.000 0.290 55 I C -0.321 175.788 176.117 -0.013 0.000 1.056 55 I CA -0.460 60.846 61.300 0.009 0.000 1.057 55 I CB 2.360 40.299 38.000 -0.102 0.000 1.240 55 I HN 0.695 nan 8.210 nan 0.000 0.423 56 K N 5.428 125.766 120.400 -0.104 0.000 2.221 56 K HA 0.758 5.078 4.320 0.000 0.000 0.258 56 K C -1.620 174.904 176.600 -0.128 0.000 0.944 56 K CA -0.546 55.675 56.287 -0.109 0.000 0.823 56 K CB 2.020 34.410 32.500 -0.184 0.000 1.113 56 K HN 0.390 nan 8.250 nan 0.000 0.431 57 V N 4.851 124.718 119.914 -0.078 0.000 2.487 57 V HA 0.479 4.599 4.120 0.000 0.000 0.298 57 V C -0.635 175.428 176.094 -0.052 0.000 1.028 57 V CA -0.867 61.392 62.300 -0.069 0.000 0.860 57 V CB 1.536 33.332 31.823 -0.045 0.000 0.991 57 V HN 0.772 nan 8.190 nan 0.000 0.427 58 R N 3.134 123.600 120.500 -0.057 0.000 2.437 58 R HA 0.796 5.136 4.340 0.000 0.000 0.310 58 R C 0.201 176.487 176.300 -0.025 0.000 0.955 58 R CA -0.288 55.791 56.100 -0.035 0.000 0.851 58 R CB 2.013 32.291 30.300 -0.038 0.000 1.161 58 R HN 1.119 nan 8.270 nan 0.000 0.446 59 G N 1.861 110.654 108.800 -0.012 0.000 2.497 59 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 59 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 59 G C -1.341 173.560 174.900 0.002 0.000 1.288 59 G CA -1.053 44.044 45.100 -0.005 0.000 0.899 59 G HN 0.517 nan 8.290 nan 0.000 0.608 60 K N 0.191 120.597 120.400 0.009 0.000 2.349 60 K HA 0.631 4.951 4.320 0.000 0.000 0.288 60 K C 0.294 176.912 176.600 0.029 0.000 1.058 60 K CA 0.460 56.758 56.287 0.019 0.000 0.953 60 K CB 0.300 32.812 32.500 0.020 0.000 0.997 60 K HN 1.623 nan 8.250 nan 0.000 0.477 61 A N 4.225 127.069 122.820 0.039 0.000 2.572 61 A HA 0.311 4.631 4.320 0.000 0.000 0.295 61 A C -2.151 175.492 177.584 0.099 0.000 1.072 61 A CA -0.748 51.326 52.037 0.062 0.000 0.691 61 A CB 0.792 19.810 19.000 0.031 0.000 1.291 61 A HN 0.744 nan 8.150 nan 0.000 0.404 62 Y N 1.718 122.018 120.300 -0.000 0.000 2.341 62 Y HA 0.716 5.266 4.550 0.000 0.000 0.340 62 Y C -0.732 175.170 175.900 0.004 0.000 0.997 62 Y CA -0.445 57.657 58.100 0.003 0.000 1.149 62 Y CB 0.713 39.176 38.460 0.005 0.000 1.171 62 Y HN 0.523 nan 8.280 nan 0.000 0.494 63 I N 6.496 126.847 120.570 -0.366 0.000 2.465 63 I HA 0.338 4.508 4.170 0.000 0.000 0.291 63 I C -1.006 174.909 176.117 -0.336 0.000 1.014 63 I CA -0.723 60.441 61.300 -0.228 0.000 1.093 63 I CB 1.937 39.860 38.000 -0.129 0.000 1.267 63 I HN 0.535 nan 8.210 nan 0.000 0.431 64 Q N 4.682 124.377 119.800 -0.175 0.000 2.353 64 Q HA 0.611 4.951 4.340 0.000 0.000 0.268 64 Q C -0.610 175.315 176.000 -0.125 0.000 1.045 64 Q CA -0.793 54.924 55.803 -0.143 0.000 0.811 64 Q CB 2.955 31.677 28.738 -0.027 0.000 1.305 64 Q HN 0.775 nan 8.270 nan 0.000 0.447 65 T N -2.340 112.122 114.554 -0.154 0.000 2.742 65 T HA 0.385 4.735 4.350 0.000 0.000 0.282 65 T C 0.704 175.263 174.700 -0.234 0.000 1.025 65 T CA -0.868 61.092 62.100 -0.233 0.000 1.020 65 T CB 1.438 70.163 68.868 -0.239 0.000 1.317 65 T HN 0.609 nan 8.240 nan 0.000 0.538 66 R N -0.603 119.710 120.500 -0.311 0.000 2.185 66 R HA -0.159 4.181 4.340 0.000 0.000 0.247 66 R C 1.770 178.055 176.300 -0.026 0.000 1.159 66 R CA 1.645 57.628 56.100 -0.195 0.000 0.988 66 R CB -0.440 29.736 30.300 -0.207 0.000 0.871 66 R HN 0.618 nan 8.270 nan 0.000 0.458 67 H N -1.635 117.393 119.070 -0.070 0.000 2.535 67 H HA 0.254 4.810 4.556 0.000 0.000 0.273 67 H C 1.153 176.450 175.328 -0.052 0.000 0.983 67 H CA 0.913 56.930 56.048 -0.052 0.000 1.238 67 H CB 0.467 30.202 29.762 -0.045 0.000 1.412 67 H HN 0.452 nan 8.280 nan 0.000 0.562 68 G N -0.533 108.292 108.800 0.043 0.000 2.250 68 G HA2 0.064 4.025 3.960 0.000 0.000 0.252 68 G HA3 0.064 4.025 3.960 0.000 0.000 0.252 68 G C -1.133 173.729 174.900 -0.063 0.000 1.325 68 G CA -0.360 44.738 45.100 -0.003 0.000 1.091 68 G HN 0.428 nan 8.290 nan 0.000 0.476 69 V N -1.460 118.398 119.914 -0.093 0.000 2.680 69 V HA 0.891 5.011 4.120 0.000 0.000 0.309 69 V C -0.000 175.971 176.094 -0.204 0.000 1.052 69 V CA -0.987 61.176 62.300 -0.228 0.000 0.908 69 V CB 1.318 32.985 31.823 -0.261 0.000 1.001 69 V HN 1.342 nan 8.190 nan 0.000 0.431 70 I N 0.967 121.368 120.570 -0.282 0.000 2.468 70 I HA 0.690 4.860 4.170 0.000 0.000 0.285 70 I C -0.493 175.495 176.117 -0.215 0.000 1.039 70 I CA -0.488 60.704 61.300 -0.179 0.000 1.074 70 I CB 1.870 39.808 38.000 -0.103 0.000 1.228 70 I HN 0.876 nan 8.210 nan 0.000 0.436 71 E N 4.952 125.097 120.200 -0.093 0.000 2.165 71 E HA 0.474 4.824 4.350 0.000 0.000 0.266 71 E C -0.648 175.981 176.600 0.048 0.000 0.889 71 E CA -0.460 55.963 56.400 0.039 0.000 0.756 71 E CB 1.559 31.394 29.700 0.226 0.000 1.131 71 E HN 0.734 nan 8.360 nan 0.000 0.411 72 S N 0.000 115.730 115.700 0.050 0.000 2.498 72 S HA 0.000 4.470 4.470 0.000 0.000 0.327 72 S CA 0.000 58.221 58.200 0.035 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