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 1gtf_1_J DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESE 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 0.000 174.728 174.600 0.214 0.000 1.055 7 S CA 0.000 58.289 58.200 0.149 0.000 1.107 7 S CB 0.000 63.294 63.200 0.156 0.000 0.593 8 D N 1.154 121.696 120.400 0.236 0.000 2.377 8 D HA 0.636 5.276 4.640 -0.001 0.000 0.245 8 D C -0.205 176.261 176.300 0.275 0.000 1.196 8 D CA 0.263 54.395 54.000 0.219 0.000 0.962 8 D CB 0.610 41.486 40.800 0.127 0.000 1.127 8 D HN 0.405 nan 8.370 nan 0.000 0.471 9 F N -1.752 118.208 119.950 0.015 0.000 2.664 9 F HA 0.651 5.178 4.527 -0.001 0.000 0.317 9 F C -1.401 174.334 175.800 -0.109 0.000 1.108 9 F CA -1.051 56.890 58.000 -0.098 0.000 0.957 9 F CB 0.875 39.833 39.000 -0.071 0.000 1.365 9 F HN 0.015 nan 8.300 nan 0.000 0.475 10 V N 2.010 121.911 119.914 -0.021 0.000 2.680 10 V HA 0.626 4.746 4.120 -0.001 0.000 0.309 10 V C -0.782 175.367 176.094 0.092 0.000 1.052 10 V CA -0.909 61.344 62.300 -0.078 0.000 0.908 10 V CB 1.883 33.621 31.823 -0.141 0.000 1.001 10 V HN 0.769 nan 8.190 nan 0.000 0.431 11 V N 5.672 125.629 119.914 0.071 0.000 2.435 11 V HA 0.566 4.685 4.120 -0.001 0.000 0.290 11 V C -0.494 175.632 176.094 0.054 0.000 1.030 11 V CA -0.352 62.014 62.300 0.109 0.000 0.881 11 V CB 1.587 33.497 31.823 0.145 0.000 0.983 11 V HN 0.687 nan 8.190 nan 0.000 0.445 12 I N 4.838 125.438 120.570 0.050 0.000 2.468 12 I HA 0.449 4.619 4.170 -0.001 0.000 0.285 12 I C -0.307 175.844 176.117 0.057 0.000 1.039 12 I CA -0.315 61.009 61.300 0.040 0.000 1.074 12 I CB 1.779 39.784 38.000 0.008 0.000 1.228 12 I HN 0.484 nan 8.210 nan 0.000 0.436 13 K N 5.655 126.110 120.400 0.092 0.000 2.307 13 K HA 0.792 5.112 4.320 -0.001 0.000 0.263 13 K C -0.477 176.162 176.600 0.066 0.000 0.973 13 K CA -0.546 55.788 56.287 0.079 0.000 0.846 13 K CB 1.425 33.983 32.500 0.097 0.000 1.100 13 K HN 0.716 nan 8.250 nan 0.000 0.438 14 A N 5.123 127.963 122.820 0.034 0.000 2.450 14 A HA 0.214 4.533 4.320 -0.001 0.000 0.255 14 A C 0.555 178.153 177.584 0.023 0.000 1.096 14 A CA -0.275 51.777 52.037 0.025 0.000 0.778 14 A CB 0.026 19.032 19.000 0.009 0.000 1.031 14 A HN 0.942 nan 8.150 nan 0.000 0.494 15 L N 1.391 122.631 121.223 0.028 0.000 2.640 15 L HA 0.224 4.564 4.340 -0.001 0.000 0.230 15 L C 0.783 177.660 176.870 0.011 0.000 1.123 15 L CA 0.300 55.152 54.840 0.021 0.000 0.900 15 L CB -0.368 41.713 42.059 0.037 0.000 1.146 15 L HN 0.967 nan 8.230 nan 0.000 0.484 16 E N -2.078 118.127 120.200 0.008 0.000 2.437 16 E HA 0.259 4.608 4.350 -0.001 0.000 0.280 16 E C -1.519 175.082 176.600 0.000 0.000 1.044 16 E CA -0.956 55.446 56.400 0.003 0.000 0.826 16 E CB 1.164 30.866 29.700 0.005 0.000 1.358 16 E HN -0.233 nan 8.360 nan 0.000 0.459 17 D N -0.101 120.298 120.400 -0.002 0.000 2.382 17 D HA 0.341 4.980 4.640 -0.001 0.000 0.240 17 D C 0.975 177.271 176.300 -0.007 0.000 1.146 17 D CA 1.769 55.766 54.000 -0.004 0.000 0.897 17 D CB 1.070 41.868 40.800 -0.004 0.000 1.197 17 D HN 0.854 nan 8.370 nan 0.000 0.432 18 G N 0.351 109.145 108.800 -0.010 0.000 2.136 18 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.242 18 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.242 18 G C 0.336 175.224 174.900 -0.021 0.000 0.989 18 G CA 0.109 45.199 45.100 -0.015 0.000 0.682 18 G HN 0.485 nan 8.290 nan 0.000 0.522 19 V N 1.346 121.249 119.914 -0.018 0.000 2.673 19 V HA 0.178 4.297 4.120 -0.001 0.000 0.303 19 V C 0.492 176.561 176.094 -0.042 0.000 1.046 19 V CA -0.005 62.280 62.300 -0.024 0.000 1.126 19 V CB 0.939 32.754 31.823 -0.014 0.000 0.934 19 V HN 0.426 nan 8.190 nan 0.000 0.487 20 N N 3.490 122.155 118.700 -0.059 0.000 2.392 20 N HA 0.414 5.153 4.740 -0.001 0.000 0.283 20 N C -0.905 174.539 175.510 -0.110 0.000 1.003 20 N CA -0.361 52.633 53.050 -0.094 0.000 0.892 20 N CB 2.152 40.571 38.487 -0.113 0.000 1.193 20 N HN 0.377 nan 8.380 nan 0.000 0.487 21 V N 4.064 123.910 119.914 -0.113 0.000 2.347 21 V HA 0.457 4.577 4.120 -0.001 0.000 0.280 21 V C 0.349 176.340 176.094 -0.173 0.000 1.021 21 V CA -0.576 61.654 62.300 -0.117 0.000 0.847 21 V CB 0.738 32.519 31.823 -0.069 0.000 0.990 21 V HN 0.481 nan 8.190 nan 0.000 0.444 22 I N 4.023 124.444 120.570 -0.248 0.000 2.378 22 I HA 0.572 4.741 4.170 -0.001 0.000 0.291 22 I C 0.859 176.786 176.117 -0.316 0.000 0.992 22 I CA -0.333 60.735 61.300 -0.387 0.000 1.154 22 I CB 1.821 39.397 38.000 -0.707 0.000 1.315 22 I HN 0.678 nan 8.210 nan 0.000 0.448 23 G N 6.653 115.256 108.800 -0.328 0.000 2.338 23 G HA2 0.597 4.557 3.960 -0.001 0.000 0.298 23 G HA3 0.597 4.557 3.960 -0.001 0.000 0.298 23 G C -0.819 173.957 174.900 -0.207 0.000 1.140 23 G CA -0.360 44.572 45.100 -0.278 0.000 0.860 23 G HN 0.288 nan 8.290 nan 0.000 0.470 24 L N 1.762 123.042 121.223 0.095 0.000 2.325 24 L HA 0.408 4.748 4.340 -0.001 0.000 0.279 24 L C 1.218 178.301 176.870 0.355 0.000 1.054 24 L CA -0.509 54.492 54.840 0.268 0.000 0.804 24 L CB 1.717 43.933 42.059 0.262 0.000 1.200 24 L HN 0.658 nan 8.230 nan 0.000 0.436 25 T N -0.048 114.728 114.554 0.369 0.000 2.916 25 T HA 0.257 4.607 4.350 -0.001 0.000 0.303 25 T C 0.294 175.099 174.700 0.175 0.000 1.025 25 T CA -0.683 61.593 62.100 0.293 0.000 1.142 25 T CB 0.478 69.474 68.868 0.214 0.000 0.947 25 T HN 0.547 nan 8.240 nan 0.000 0.544 26 R N 1.490 122.065 120.500 0.125 0.000 2.491 26 R HA 0.513 4.853 4.340 -0.001 0.000 0.283 26 R C 0.790 177.107 176.300 0.028 0.000 1.072 26 R CA 0.966 57.102 56.100 0.059 0.000 1.048 26 R CB -0.305 30.003 30.300 0.013 0.000 0.983 26 R HN 1.178 nan 8.270 nan 0.000 0.450 27 G N 1.417 110.230 108.800 0.021 0.000 2.318 27 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.367 27 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.367 27 G C 0.070 174.980 174.900 0.016 0.000 1.260 27 G CA -0.189 44.916 45.100 0.009 0.000 1.055 27 G HN 0.680 nan 8.290 nan 0.000 0.484 28 A N -0.512 122.315 122.820 0.011 0.000 2.067 28 A HA 0.375 4.695 4.320 -0.001 0.000 0.219 28 A C 1.123 178.717 177.584 0.017 0.000 1.158 28 A CA 2.404 54.447 52.037 0.011 0.000 0.661 28 A CB -0.701 18.303 19.000 0.007 0.000 0.801 28 A HN 1.622 nan 8.150 nan 0.000 0.452 29 D N -1.259 119.156 120.400 0.025 0.000 2.193 29 D HA 0.446 5.086 4.640 -0.001 0.000 0.244 29 D C -0.694 175.635 176.300 0.047 0.000 1.064 29 D CA -0.200 53.818 54.000 0.030 0.000 0.845 29 D CB 1.146 41.965 40.800 0.032 0.000 1.148 29 D HN -0.101 nan 8.370 nan 0.000 0.464 30 T N 3.546 118.126 114.554 0.042 0.000 2.791 30 T HA 0.571 4.920 4.350 -0.001 0.000 0.288 30 T C -0.403 174.324 174.700 0.045 0.000 0.999 30 T CA -0.884 61.255 62.100 0.064 0.000 0.952 30 T CB 0.641 69.541 68.868 0.053 0.000 0.938 30 T HN 0.620 nan 8.240 nan 0.000 0.444 31 R N 1.236 121.793 120.500 0.095 0.000 2.752 31 R HA 0.598 4.938 4.340 -0.001 0.000 0.271 31 R C -1.605 174.835 176.300 0.232 0.000 1.026 31 R CA -0.990 55.137 56.100 0.045 0.000 0.901 31 R CB 0.701 31.014 30.300 0.023 0.000 1.243 31 R HN 0.205 nan 8.270 nan 0.000 0.463 32 F N 2.166 122.147 119.950 0.051 0.000 2.456 32 F HA 0.225 4.751 4.527 -0.001 0.000 0.358 32 F C 1.381 177.219 175.800 0.063 0.000 1.095 32 F CA -0.453 57.555 58.000 0.014 0.000 1.216 32 F CB 0.700 39.687 39.000 -0.023 0.000 1.125 32 F HN 0.815 nan 8.300 nan 0.000 0.549 33 H N -1.021 118.201 119.070 0.253 0.000 2.885 33 H HA 0.269 4.824 4.556 -0.001 0.000 0.260 33 H C -0.373 175.077 175.328 0.202 0.000 0.985 33 H CA 0.132 56.292 56.048 0.186 0.000 1.210 33 H CB 0.273 30.129 29.762 0.157 0.000 1.466 33 H HN 0.563 nan 8.280 nan 0.000 0.493 34 H N -0.206 118.695 119.070 -0.282 0.000 3.038 34 H HA 0.548 5.103 4.556 -0.001 0.000 0.362 34 H C -1.632 173.582 175.328 -0.189 0.000 1.167 34 H CA -0.708 55.260 56.048 -0.134 0.000 1.197 34 H CB 2.219 31.948 29.762 -0.054 0.000 1.840 34 H HN 0.170 nan 8.280 nan 0.000 0.540 35 S N 3.208 118.452 115.700 -0.759 0.000 2.659 35 S HA 0.326 4.796 4.470 -0.001 0.000 0.312 35 S C -1.214 173.018 174.600 -0.613 0.000 1.114 35 S CA -0.701 57.187 58.200 -0.520 0.000 1.063 35 S CB 0.853 63.867 63.200 -0.310 0.000 0.996 35 S HN 0.633 nan 8.310 nan 0.000 0.478 36 E N 3.450 123.461 120.200 -0.314 0.000 2.146 36 E HA 0.334 4.684 4.350 -0.001 0.000 0.282 36 E C -0.633 175.917 176.600 -0.082 0.000 0.989 36 E CA -0.403 55.934 56.400 -0.105 0.000 0.799 36 E CB 0.858 30.617 29.700 0.098 0.000 1.088 36 E HN 0.555 nan 8.360 nan 0.000 0.397 37 K N 4.865 125.227 120.400 -0.064 0.000 2.258 37 K HA 0.323 4.643 4.320 -0.001 0.000 0.284 37 K C -0.862 175.724 176.600 -0.022 0.000 1.051 37 K CA -0.402 55.857 56.287 -0.047 0.000 0.923 37 K CB 0.443 32.917 32.500 -0.044 0.000 1.046 37 K HN 0.554 nan 8.250 nan 0.000 0.474 38 L N 4.268 125.479 121.223 -0.021 0.000 2.313 38 L HA 0.341 4.681 4.340 -0.001 0.000 0.283 38 L C -0.294 176.571 176.870 -0.008 0.000 1.013 38 L CA -1.022 53.812 54.840 -0.010 0.000 0.816 38 L CB 1.638 43.693 42.059 -0.007 0.000 1.236 38 L HN 0.690 nan 8.230 nan 0.000 0.419 39 D N 2.022 122.419 120.400 -0.005 0.000 2.432 39 D HA 0.146 4.786 4.640 -0.001 0.000 0.258 39 D C -0.035 176.264 176.300 -0.003 0.000 1.146 39 D CA -0.516 53.481 54.000 -0.005 0.000 1.015 39 D CB 1.182 41.979 40.800 -0.005 0.000 1.107 39 D HN 0.275 nan 8.370 nan 0.000 0.529 40 K N -0.079 120.319 120.400 -0.003 0.000 2.472 40 K HA 0.185 4.504 4.320 -0.001 0.000 0.280 40 K C 0.864 177.462 176.600 -0.004 0.000 1.028 40 K CA 0.821 57.106 56.287 -0.002 0.000 1.045 40 K CB -0.040 32.457 32.500 -0.004 0.000 0.902 40 K HN 0.606 nan 8.250 nan 0.000 0.478 41 G N 2.948 111.746 108.800 -0.003 0.000 2.225 41 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.254 41 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.254 41 G C -0.224 174.675 174.900 -0.002 0.000 0.988 41 G CA 0.188 45.284 45.100 -0.007 0.000 0.625 41 G HN 0.693 nan 8.290 nan 0.000 0.527 42 E N 0.018 120.218 120.200 0.001 0.000 2.383 42 E HA 0.459 4.808 4.350 -0.001 0.000 0.264 42 E C -0.121 176.484 176.600 0.009 0.000 1.050 42 E CA -0.123 56.278 56.400 0.002 0.000 0.896 42 E CB 1.806 31.506 29.700 0.001 0.000 0.982 42 E HN 0.147 nan 8.360 nan 0.000 0.424 43 V N 3.708 123.628 119.914 0.009 0.000 2.495 43 V HA 0.320 4.440 4.120 -0.001 0.000 0.298 43 V C -0.727 175.374 176.094 0.011 0.000 1.031 43 V CA -0.816 61.494 62.300 0.018 0.000 0.871 43 V CB 1.566 33.402 31.823 0.021 0.000 0.988 43 V HN 0.420 nan 8.190 nan 0.000 0.432 44 L N 6.223 127.455 121.223 0.015 0.000 2.362 44 L HA 0.724 5.064 4.340 -0.001 0.000 0.275 44 L C -0.912 175.967 176.870 0.015 0.000 0.998 44 L CA 0.020 54.864 54.840 0.006 0.000 0.820 44 L CB 1.587 43.648 42.059 0.002 0.000 1.270 44 L HN 0.567 nan 8.230 nan 0.000 0.415 45 I N 5.234 125.805 120.570 0.001 0.000 2.382 45 I HA 0.742 4.912 4.170 -0.001 0.000 0.286 45 I C -0.258 175.852 176.117 -0.012 0.000 1.002 45 I CA -0.175 61.137 61.300 0.020 0.000 1.135 45 I CB 1.731 39.702 38.000 -0.048 0.000 1.288 45 I HN 0.713 nan 8.210 nan 0.000 0.448 46 A N 6.037 128.866 122.820 0.014 0.000 2.356 46 A HA 0.710 5.030 4.320 -0.001 0.000 0.310 46 A C -0.634 176.911 177.584 -0.064 0.000 1.075 46 A CA -0.627 51.384 52.037 -0.043 0.000 0.746 46 A CB 1.076 20.029 19.000 -0.078 0.000 1.221 46 A HN 0.667 nan 8.150 nan 0.000 0.443 47 Q N 0.566 120.334 119.800 -0.052 0.000 2.256 47 Q HA 0.486 4.826 4.340 -0.001 0.000 0.232 47 Q C -1.115 174.777 176.000 -0.179 0.000 0.965 47 Q CA -0.346 55.439 55.803 -0.031 0.000 0.908 47 Q CB 0.997 29.768 28.738 0.055 0.000 1.209 47 Q HN 0.653 nan 8.270 nan 0.000 0.489 48 F N 0.789 120.794 119.950 0.092 0.000 2.418 48 F HA 0.243 4.770 4.527 -0.001 0.000 0.341 48 F C 0.996 176.839 175.800 0.071 0.000 1.120 48 F CA 0.115 58.160 58.000 0.074 0.000 1.232 48 F CB 1.035 40.067 39.000 0.053 0.000 1.175 48 F HN 0.521 nan 8.300 nan 0.000 0.569 49 T N -2.108 112.605 114.554 0.264 0.000 2.681 49 T HA 0.247 4.596 4.350 -0.001 0.000 0.296 49 T C 0.675 175.440 174.700 0.108 0.000 1.157 49 T CA -0.699 61.499 62.100 0.162 0.000 1.025 49 T CB 1.269 70.226 68.868 0.150 0.000 1.441 49 T HN 0.634 nan 8.240 nan 0.000 0.504 50 E N -0.372 119.857 120.200 0.048 0.000 2.160 50 E HA -0.228 4.121 4.350 -0.001 0.000 0.195 50 E C 1.156 177.582 176.600 -0.289 0.000 0.991 50 E CA 1.605 57.935 56.400 -0.117 0.000 0.810 50 E CB -0.173 29.426 29.700 -0.167 0.000 0.742 50 E HN 0.747 nan 8.360 nan 0.000 0.466 51 H N -1.570 117.506 119.070 0.010 0.000 2.648 51 H HA 0.229 4.784 4.556 -0.001 0.000 0.265 51 H C -0.402 174.950 175.328 0.040 0.000 0.961 51 H CA 0.685 56.705 56.048 -0.047 0.000 1.185 51 H CB 1.109 30.756 29.762 -0.192 0.000 1.449 51 H HN -0.113 nan 8.280 nan 0.000 0.523 52 T N -0.059 114.639 114.554 0.239 0.000 2.864 52 T HA 0.216 4.565 4.350 -0.001 0.000 0.299 52 T C 0.435 175.349 174.700 0.356 0.000 1.011 52 T CA -0.470 61.839 62.100 0.348 0.000 0.975 52 T CB 1.305 70.396 68.868 0.371 0.000 0.962 52 T HN 0.282 nan 8.240 nan 0.000 0.448 53 S N 0.982 116.862 115.700 0.300 0.000 2.603 53 S HA 0.672 5.141 4.470 -0.001 0.000 0.232 53 S C 0.462 175.192 174.600 0.218 0.000 1.016 53 S CA -0.307 58.022 58.200 0.215 0.000 0.976 53 S CB 0.502 63.744 63.200 0.069 0.000 0.921 53 S HN 0.867 nan 8.310 nan 0.000 0.516 54 A N 0.798 123.828 122.820 0.350 0.000 2.594 54 A HA 0.802 5.122 4.320 -0.001 0.000 0.295 54 A C -1.498 176.258 177.584 0.287 0.000 1.071 54 A CA -0.752 51.493 52.037 0.347 0.000 0.685 54 A CB 1.058 20.168 19.000 0.183 0.000 1.285 54 A HN 0.377 nan 8.150 nan 0.000 0.405 55 I N 1.046 121.750 120.570 0.223 0.000 2.533 55 I HA 0.442 4.612 4.170 -0.001 0.000 0.290 55 I C -0.333 175.788 176.117 0.007 0.000 1.056 55 I CA -0.491 60.835 61.300 0.044 0.000 1.057 55 I CB 2.347 40.316 38.000 -0.052 0.000 1.240 55 I HN 0.688 nan 8.210 nan 0.000 0.423 56 K N 5.699 126.049 120.400 -0.083 0.000 2.292 56 K HA 0.720 5.040 4.320 -0.001 0.000 0.257 56 K C -1.632 174.897 176.600 -0.119 0.000 0.940 56 K CA -0.529 55.702 56.287 -0.094 0.000 0.811 56 K CB 2.055 34.463 32.500 -0.154 0.000 1.120 56 K HN 0.402 nan 8.250 nan 0.000 0.428 57 V N 4.619 124.490 119.914 -0.072 0.000 2.409 57 V HA 0.446 4.566 4.120 -0.001 0.000 0.291 57 V C -0.371 175.692 176.094 -0.053 0.000 1.020 57 V CA -0.848 61.413 62.300 -0.066 0.000 0.848 57 V CB 1.317 33.114 31.823 -0.043 0.000 0.990 57 V HN 0.740 nan 8.190 nan 0.000 0.430 58 R N 3.008 123.471 120.500 -0.061 0.000 2.393 58 R HA 0.709 5.049 4.340 -0.001 0.000 0.315 58 R C 0.097 176.380 176.300 -0.029 0.000 0.952 58 R CA 0.486 56.562 56.100 -0.040 0.000 0.842 58 R CB 1.596 31.866 30.300 -0.050 0.000 1.163 58 R HN 1.161 nan 8.270 nan 0.000 0.450 59 G N 2.508 111.299 108.800 -0.014 0.000 2.497 59 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.686 59 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.686 59 G C -1.443 173.457 174.900 0.001 0.000 1.288 59 G CA -0.961 44.135 45.100 -0.007 0.000 0.899 59 G HN 0.554 nan 8.290 nan 0.000 0.608 60 K N 0.300 120.705 120.400 0.009 0.000 2.378 60 K HA 0.591 4.910 4.320 -0.001 0.000 0.288 60 K C 0.309 176.928 176.600 0.031 0.000 1.057 60 K CA 0.510 56.809 56.287 0.021 0.000 0.971 60 K CB 0.140 32.653 32.500 0.021 0.000 0.975 60 K HN 1.512 nan 8.250 nan 0.000 0.475 61 A N 4.321 127.168 122.820 0.044 0.000 2.572 61 A HA 0.332 4.652 4.320 -0.001 0.000 0.295 61 A C -2.166 175.488 177.584 0.117 0.000 1.072 61 A CA -0.724 51.354 52.037 0.068 0.000 0.691 61 A CB 0.834 19.855 19.000 0.035 0.000 1.291 61 A HN 0.710 nan 8.150 nan 0.000 0.404 62 Y N 1.287 121.585 120.300 -0.004 0.000 2.335 62 Y HA 0.691 5.241 4.550 -0.001 0.000 0.339 62 Y C -0.586 175.313 175.900 -0.002 0.000 0.987 62 Y CA -0.362 57.737 58.100 -0.001 0.000 1.140 62 Y CB 0.856 39.316 38.460 0.001 0.000 1.173 62 Y HN 0.526 nan 8.280 nan 0.000 0.486 63 I N 5.896 126.335 120.570 -0.220 0.000 2.433 63 I HA 0.351 4.521 4.170 -0.001 0.000 0.292 63 I C -0.951 175.037 176.117 -0.214 0.000 1.001 63 I CA -0.719 60.499 61.300 -0.137 0.000 1.119 63 I CB 1.936 39.875 38.000 -0.101 0.000 1.289 63 I HN 0.494 nan 8.210 nan 0.000 0.438 64 Q N 4.436 124.174 119.800 -0.104 0.000 2.333 64 Q HA 0.611 4.950 4.340 -0.001 0.000 0.267 64 Q C -0.519 175.403 176.000 -0.131 0.000 1.012 64 Q CA -0.772 54.968 55.803 -0.105 0.000 0.824 64 Q CB 2.686 31.411 28.738 -0.022 0.000 1.290 64 Q HN 0.769 nan 8.270 nan 0.000 0.449 65 T N -2.280 112.175 114.554 -0.165 0.000 2.831 65 T HA 0.380 4.729 4.350 -0.001 0.000 0.287 65 T C 0.600 175.134 174.700 -0.277 0.000 1.070 65 T CA -0.881 61.068 62.100 -0.252 0.000 1.010 65 T CB 1.474 70.202 68.868 -0.234 0.000 1.264 65 T HN 0.632 nan 8.240 nan 0.000 0.532 66 R N -0.607 119.662 120.500 -0.384 0.000 2.200 66 R HA -0.108 4.231 4.340 -0.001 0.000 0.234 66 R C 1.363 177.567 176.300 -0.161 0.000 1.127 66 R CA 1.432 57.356 56.100 -0.294 0.000 0.989 66 R CB -0.364 29.746 30.300 -0.317 0.000 0.869 66 R HN 0.640 nan 8.270 nan 0.000 0.459 67 H N -1.304 117.727 119.070 -0.065 0.000 2.539 67 H HA 0.298 4.854 4.556 -0.001 0.000 0.267 67 H C 1.082 176.379 175.328 -0.051 0.000 0.982 67 H CA 0.764 56.783 56.048 -0.048 0.000 1.146 67 H CB 0.479 30.218 29.762 -0.039 0.000 1.382 67 H HN 0.451 nan 8.280 nan 0.000 0.577 68 G N -0.233 108.573 108.800 0.009 0.000 2.342 68 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.220 68 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.220 68 G C -1.241 173.615 174.900 -0.073 0.000 1.243 68 G CA -0.372 44.716 45.100 -0.020 0.000 1.083 68 G HN 0.133 nan 8.290 nan 0.000 0.500 69 V N 0.569 120.421 119.914 -0.103 0.000 2.539 69 V HA 0.797 4.916 4.120 -0.001 0.000 0.292 69 V C 0.334 176.305 176.094 -0.204 0.000 1.045 69 V CA -0.039 62.123 62.300 -0.230 0.000 0.945 69 V CB 1.388 33.037 31.823 -0.291 0.000 0.993 69 V HN 0.977 nan 8.190 nan 0.000 0.464 70 I N 2.676 123.092 120.570 -0.257 0.000 2.894 70 I HA 0.543 4.713 4.170 -0.001 0.000 0.302 70 I C -0.903 175.094 176.117 -0.200 0.000 1.188 70 I CA -0.147 61.054 61.300 -0.165 0.000 1.014 70 I CB 2.542 40.490 38.000 -0.086 0.000 1.242 70 I HN 0.685 nan 8.210 nan 0.000 0.430 71 E N 3.717 123.850 120.200 -0.113 0.000 2.222 71 E HA 0.474 4.823 4.350 -0.001 0.000 0.267 71 E C -1.175 175.411 176.600 -0.024 0.000 0.884 71 E CA -0.816 55.545 56.400 -0.065 0.000 0.764 71 E CB 1.895 31.591 29.700 -0.006 0.000 1.169 71 E HN 0.609 nan 8.360 nan 0.000 0.413 72 S N 2.138 117.832 115.700 -0.011 0.000 2.646 72 S HA 0.454 4.924 4.470 -0.001 0.000 0.276 72 S C -0.031 174.575 174.600 0.010 0.000 1.222 72 S CA -0.794 57.405 58.200 -0.002 0.000 1.014 72 S CB 1.614 64.810 63.200 -0.007 0.000 0.991 72 S HN 0.474 nan 8.310 nan 0.000 0.533 73 E N 0.000 120.205 120.200 0.008 0.000 2.725 73 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 73 E CA 0.000 56.407 56.400 0.012 0.000 0.976 73 E CB 0.000 29.707 29.700 0.012 0.000 0.812 73 E HN 0.000 nan 8.360 nan 0.000 0.440