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 1n9r_1_E DATA FIRST_RESID 19 DATA SEQUENCE LKGLVNHRVG VKLKFNSTEY RGTLVSTDNY FNLQLNEAEE FVAGVSHGTL DATA SEQUENCE GEIFIRCNNV LYIRELPN 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 19 L HA 0.000 nan 4.340 nan 0.000 0.249 19 L C 0.000 176.803 176.870 -0.112 0.000 1.165 19 L CA 0.000 54.750 54.840 -0.151 0.000 0.813 19 L CB 0.000 41.879 42.059 -0.301 0.000 0.961 20 K N 0.754 121.106 120.400 -0.080 0.000 2.589 20 K HA -0.021 4.299 4.320 0.000 0.000 0.195 20 K C 1.508 178.094 176.600 -0.023 0.000 1.040 20 K CA 0.941 57.202 56.287 -0.043 0.000 0.950 20 K CB -0.168 32.315 32.500 -0.028 0.000 0.781 20 K HN 0.463 nan 8.250 nan 0.000 0.486 21 G N 0.538 109.311 108.800 -0.044 0.000 2.744 21 G HA2 -0.088 3.872 3.960 0.000 0.000 0.211 21 G HA3 -0.088 3.872 3.960 0.000 0.000 0.211 21 G C 1.190 176.037 174.900 -0.088 0.000 1.143 21 G CA 0.092 45.164 45.100 -0.046 0.000 0.788 21 G HN 0.159 nan 8.290 nan 0.000 0.534 22 L N 0.297 121.477 121.223 -0.071 0.000 2.609 22 L HA 0.225 4.565 4.340 0.000 0.000 0.230 22 L C 0.878 177.882 176.870 0.224 0.000 1.087 22 L CA -0.299 54.493 54.840 -0.080 0.000 0.874 22 L CB 0.435 42.432 42.059 -0.104 0.000 1.114 22 L HN -0.117 nan 8.230 nan 0.000 0.488 23 V N 1.798 121.789 119.914 0.128 0.000 2.975 23 V HA -0.193 3.927 4.120 0.000 0.000 0.300 23 V C 1.193 177.362 176.094 0.124 0.000 1.186 23 V CA 0.798 63.154 62.300 0.094 0.000 1.311 23 V CB 0.056 31.905 31.823 0.043 0.000 0.917 23 V HN 0.642 nan 8.190 nan 0.000 0.512 24 N N 0.790 119.508 118.700 0.029 0.000 2.690 24 N HA -0.203 4.537 4.740 0.000 0.000 0.249 24 N C 0.072 175.505 175.510 -0.129 0.000 1.125 24 N CA 1.271 54.291 53.050 -0.049 0.000 0.794 24 N CB -0.801 37.636 38.487 -0.083 0.000 1.152 24 N HN 0.892 nan 8.380 nan 0.000 0.571 25 H N -0.045 119.013 119.070 -0.020 0.000 2.508 25 H HA 0.381 4.937 4.556 -0.000 0.000 0.344 25 H C 0.705 176.023 175.328 -0.016 0.000 1.192 25 H CA -0.469 55.569 56.048 -0.017 0.000 1.290 25 H CB 0.955 30.707 29.762 -0.017 0.000 1.571 25 H HN -0.011 nan 8.280 nan 0.000 0.555 26 R N 2.009 122.581 120.500 0.120 0.000 2.210 26 R HA 0.338 4.678 4.340 0.000 0.000 0.338 26 R C -0.917 175.418 176.300 0.058 0.000 1.062 26 R CA -0.384 55.751 56.100 0.059 0.000 0.902 26 R CB -0.221 30.098 30.300 0.032 0.000 1.050 26 R HN 0.474 nan 8.270 nan 0.000 0.461 27 V N 0.739 120.678 119.914 0.041 0.000 3.158 27 V HA 0.925 5.045 4.120 0.000 0.000 0.315 27 V C -0.206 175.897 176.094 0.014 0.000 1.148 27 V CA -0.811 61.507 62.300 0.030 0.000 1.042 27 V CB 2.003 33.849 31.823 0.038 0.000 1.101 27 V HN 0.719 nan 8.190 nan 0.000 0.448 28 G N 0.221 109.031 108.800 0.018 0.000 2.609 28 G HA2 0.604 4.564 3.960 0.000 0.000 0.308 28 G HA3 0.604 4.564 3.960 0.000 0.000 0.308 28 G C -1.306 173.603 174.900 0.016 0.000 1.369 28 G CA -0.584 44.513 45.100 -0.006 0.000 0.958 28 G HN 1.002 nan 8.290 nan 0.000 0.499 29 V N 2.343 122.266 119.914 0.015 0.000 2.333 29 V HA 0.362 4.482 4.120 0.000 0.000 0.274 29 V C 0.277 176.291 176.094 -0.133 0.000 1.028 29 V CA -0.806 61.495 62.300 0.003 0.000 0.851 29 V CB 1.055 32.944 31.823 0.109 0.000 1.000 29 V HN 0.735 nan 8.190 nan 0.000 0.456 30 K N 5.114 125.304 120.400 -0.348 0.000 2.183 30 K HA 0.623 4.943 4.320 0.000 0.000 0.274 30 K C -0.676 175.679 176.600 -0.409 0.000 1.009 30 K CA -0.373 55.601 56.287 -0.522 0.000 0.888 30 K CB 0.966 32.827 32.500 -1.064 0.000 1.078 30 K HN 0.597 nan 8.250 nan 0.000 0.459 31 L N 4.207 125.195 121.223 -0.393 0.000 2.431 31 L HA 0.289 4.629 4.340 0.000 0.000 0.260 31 L C 1.180 177.814 176.870 -0.393 0.000 1.098 31 L CA -0.511 54.084 54.840 -0.408 0.000 0.800 31 L CB 1.063 42.731 42.059 -0.652 0.000 1.210 31 L HN 0.753 nan 8.230 nan 0.000 0.465 32 K N 1.264 121.479 120.400 -0.309 0.000 2.001 32 K HA -0.041 4.279 4.320 0.000 0.000 0.208 32 K C 0.298 176.846 176.600 -0.087 0.000 1.048 32 K CA 1.212 57.438 56.287 -0.102 0.000 0.932 32 K CB -0.243 32.316 32.500 0.098 0.000 0.715 32 K HN 0.381 nan 8.250 nan 0.000 0.437 33 F N 1.025 120.956 119.950 -0.031 0.000 2.370 33 F HA 0.335 4.863 4.527 0.000 0.000 0.324 33 F C 0.590 176.365 175.800 -0.042 0.000 1.116 33 F CA -1.460 56.524 58.000 -0.027 0.000 1.123 33 F CB 0.247 39.240 39.000 -0.012 0.000 1.238 33 F HN 0.051 nan 8.300 nan 0.000 0.536 34 N N -0.375 118.387 118.700 0.103 0.000 1.476 34 N HA -0.232 4.508 4.740 0.000 0.000 0.130 34 N C -0.353 175.113 175.510 -0.074 0.000 0.863 34 N CA 1.277 54.333 53.050 0.010 0.000 0.896 34 N CB -1.403 37.080 38.487 -0.006 0.000 1.018 34 N HN 1.106 nan 8.380 nan 0.000 0.624 35 S N -1.634 113.999 115.700 -0.111 0.000 2.539 35 S HA 0.440 4.910 4.470 0.000 0.000 0.185 35 S C -0.813 173.681 174.600 -0.177 0.000 1.181 35 S CA -0.494 57.630 58.200 -0.127 0.000 1.216 35 S CB 0.438 63.594 63.200 -0.074 0.000 1.476 35 S HN 0.514 nan 8.310 nan 0.000 0.395 36 T N 2.163 116.559 114.554 -0.264 0.000 2.867 36 T HA 0.638 4.988 4.350 0.000 0.000 0.282 36 T C -0.747 173.691 174.700 -0.437 0.000 1.000 36 T CA -0.434 61.453 62.100 -0.354 0.000 1.042 36 T CB 1.677 70.297 68.868 -0.413 0.000 0.973 36 T HN 0.640 nan 8.240 nan 0.000 0.465 37 E N 1.665 121.609 120.200 -0.427 0.000 2.331 37 E HA 0.356 4.706 4.350 0.000 0.000 0.275 37 E C -1.664 174.716 176.600 -0.367 0.000 0.895 37 E CA -0.699 55.477 56.400 -0.374 0.000 0.753 37 E CB 1.496 31.060 29.700 -0.226 0.000 1.216 37 E HN 0.626 nan 8.360 nan 0.000 0.434 38 Y N 2.263 122.553 120.300 -0.016 0.000 2.328 38 Y HA 0.458 5.008 4.550 -0.000 0.000 0.337 38 Y C 0.301 176.211 175.900 0.017 0.000 1.008 38 Y CA -0.822 57.302 58.100 0.040 0.000 1.129 38 Y CB 1.473 39.939 38.460 0.010 0.000 1.185 38 Y HN 0.222 nan 8.280 nan 0.000 0.476 39 R N 2.058 122.677 120.500 0.198 0.000 2.637 39 R HA 0.835 5.175 4.340 0.000 0.000 0.291 39 R C -0.201 176.161 176.300 0.103 0.000 0.963 39 R CA -0.883 55.259 56.100 0.071 0.000 0.901 39 R CB 2.024 32.281 30.300 -0.071 0.000 1.160 39 R HN 0.900 nan 8.270 nan 0.000 0.457 40 G N 0.175 109.007 108.800 0.055 0.000 2.348 40 G HA2 0.135 4.095 3.960 0.000 0.000 0.296 40 G HA3 0.135 4.095 3.960 0.000 0.000 0.296 40 G C -1.401 173.510 174.900 0.019 0.000 1.258 40 G CA -0.608 44.516 45.100 0.041 0.000 0.868 40 G HN 0.350 nan 8.290 nan 0.000 0.488 41 T N 1.132 115.687 114.554 0.001 0.000 2.767 41 T HA 0.439 4.789 4.350 0.000 0.000 0.284 41 T C -0.192 174.496 174.700 -0.021 0.000 0.973 41 T CA -0.215 61.882 62.100 -0.005 0.000 0.996 41 T CB 1.292 70.151 68.868 -0.015 0.000 0.927 41 T HN 0.579 nan 8.240 nan 0.000 0.456 42 L N 6.573 127.795 121.223 -0.002 0.000 2.515 42 L HA 0.210 4.550 4.340 0.000 0.000 0.281 42 L C 1.042 177.894 176.870 -0.031 0.000 1.131 42 L CA 0.502 55.331 54.840 -0.018 0.000 0.905 42 L CB -0.295 41.769 42.059 0.007 0.000 1.246 42 L HN 0.547 nan 8.230 nan 0.000 0.463 43 V N 3.304 123.178 119.914 -0.067 0.000 2.302 43 V HA 0.024 4.144 4.120 0.000 0.000 0.243 43 V C 1.144 177.215 176.094 -0.039 0.000 1.036 43 V CA 1.561 63.826 62.300 -0.059 0.000 1.020 43 V CB -0.226 31.540 31.823 -0.094 0.000 0.657 43 V HN 0.967 nan 8.190 nan 0.000 0.453 44 S N -2.264 113.408 115.700 -0.048 0.000 2.752 44 S HA 0.764 5.234 4.470 0.000 0.000 0.284 44 S C -0.721 173.868 174.600 -0.019 0.000 1.189 44 S CA -0.184 58.005 58.200 -0.018 0.000 0.835 44 S CB 2.654 65.860 63.200 0.009 0.000 1.192 44 S HN 0.276 nan 8.310 nan 0.000 0.506 45 T N 0.076 114.627 114.554 -0.005 0.000 2.658 45 T HA 0.728 5.078 4.350 0.000 0.000 0.306 45 T C -2.378 172.327 174.700 0.008 0.000 1.544 45 T CA -0.525 61.569 62.100 -0.009 0.000 0.991 45 T CB 0.853 69.680 68.868 -0.069 0.000 1.774 45 T HN 1.158 nan 8.240 nan 0.000 0.479 46 D N -1.559 118.845 120.400 0.008 0.000 2.720 46 D HA 0.319 4.959 4.640 0.000 0.000 0.239 46 D C 0.407 176.741 176.300 0.057 0.000 1.218 46 D CA -0.843 53.180 54.000 0.038 0.000 0.748 46 D CB 0.272 41.115 40.800 0.072 0.000 1.387 46 D HN 0.305 nan 8.370 nan 0.000 0.438 47 N N -0.053 118.691 118.700 0.074 0.000 2.171 47 N HA -0.294 4.446 4.740 0.000 0.000 0.200 47 N C 1.028 176.659 175.510 0.202 0.000 0.991 47 N CA 1.680 54.790 53.050 0.101 0.000 0.906 47 N CB -0.488 38.083 38.487 0.141 0.000 1.060 47 N HN 0.485 nan 8.380 nan 0.000 0.510 48 Y N -0.062 120.302 120.300 0.106 0.000 2.736 48 Y HA -0.140 4.410 4.550 -0.000 0.000 0.298 48 Y C 0.368 176.441 175.900 0.289 0.000 1.156 48 Y CA 0.455 58.654 58.100 0.164 0.000 1.384 48 Y CB -0.644 37.881 38.460 0.108 0.000 0.976 48 Y HN -0.004 nan 8.280 nan 0.000 0.556 49 F N -0.634 119.392 119.950 0.128 0.000 3.093 49 F HA -0.326 4.201 4.527 0.000 0.000 0.287 49 F C -0.029 175.836 175.800 0.109 0.000 0.882 49 F CA 0.315 58.367 58.000 0.087 0.000 1.063 49 F CB -1.515 37.514 39.000 0.048 0.000 1.097 49 F HN 0.036 nan 8.300 nan 0.000 0.604 50 N N 1.777 120.638 118.700 0.268 0.000 2.419 50 N HA 0.654 5.394 4.740 0.000 0.000 0.264 50 N C -0.516 175.079 175.510 0.142 0.000 1.031 50 N CA -0.197 52.981 53.050 0.214 0.000 0.951 50 N CB 1.357 39.969 38.487 0.209 0.000 1.101 50 N HN 0.198 nan 8.380 nan 0.000 0.488 51 L N -0.238 121.052 121.223 0.112 0.000 2.371 51 L HA 0.582 4.922 4.340 0.000 0.000 0.262 51 L C -0.142 176.696 176.870 -0.054 0.000 1.006 51 L CA -0.912 53.948 54.840 0.033 0.000 0.818 51 L CB 1.458 43.527 42.059 0.017 0.000 1.354 51 L HN 0.297 nan 8.230 nan 0.000 0.415 52 Q N 1.294 121.003 119.800 -0.151 0.000 2.325 52 Q HA 0.673 5.013 4.340 0.000 0.000 0.262 52 Q C -1.780 174.033 176.000 -0.311 0.000 0.968 52 Q CA -0.682 54.866 55.803 -0.425 0.000 0.877 52 Q CB 1.808 30.277 28.738 -0.449 0.000 1.253 52 Q HN 0.735 nan 8.270 nan 0.000 0.448 53 L N 4.276 125.296 121.223 -0.338 0.000 2.341 53 L HA 0.481 4.821 4.340 0.000 0.000 0.278 53 L C -0.883 175.878 176.870 -0.182 0.000 1.005 53 L CA -0.323 54.406 54.840 -0.184 0.000 0.818 53 L CB 1.763 43.750 42.059 -0.120 0.000 1.259 53 L HN 0.595 nan 8.230 nan 0.000 0.418 54 N N 3.581 122.216 118.700 -0.109 0.000 2.362 54 N HA 0.256 4.996 4.740 0.000 0.000 0.298 54 N C -0.708 174.785 175.510 -0.029 0.000 1.048 54 N CA -0.111 52.894 53.050 -0.076 0.000 0.858 54 N CB 1.410 39.860 38.487 -0.062 0.000 1.218 54 N HN 0.686 nan 8.380 nan 0.000 0.488 55 E N -0.152 120.041 120.200 -0.012 0.000 2.340 55 E HA -0.200 4.150 4.350 0.000 0.000 0.240 55 E C -0.807 175.819 176.600 0.042 0.000 1.154 55 E CA 0.315 56.725 56.400 0.017 0.000 0.717 55 E CB -1.189 28.522 29.700 0.018 0.000 1.250 55 E HN 0.644 nan 8.360 nan 0.000 0.386 56 A N 1.449 124.290 122.820 0.035 0.000 2.401 56 A HA 0.369 4.689 4.320 0.000 0.000 0.259 56 A C 0.153 177.815 177.584 0.131 0.000 1.103 56 A CA 0.048 52.132 52.037 0.079 0.000 0.789 56 A CB 0.704 19.720 19.000 0.026 0.000 1.035 56 A HN 0.295 nan 8.150 nan 0.000 0.491 57 E N 1.453 121.788 120.200 0.225 0.000 2.224 57 E HA 0.266 4.616 4.350 0.000 0.000 0.265 57 E C -0.896 175.910 176.600 0.343 0.000 0.878 57 E CA -0.407 56.138 56.400 0.241 0.000 0.759 57 E CB 1.237 31.121 29.700 0.307 0.000 1.164 57 E HN 0.774 nan 8.360 nan 0.000 0.414 58 E N 3.886 124.188 120.200 0.170 0.000 2.289 58 E HA 0.218 4.568 4.350 0.000 0.000 0.278 58 E C -1.378 175.130 176.600 -0.153 0.000 1.032 58 E CA -0.306 56.171 56.400 0.128 0.000 0.854 58 E CB 0.567 30.354 29.700 0.145 0.000 1.046 58 E HN 0.269 nan 8.360 nan 0.000 0.409 59 F N 3.434 123.274 119.950 -0.183 0.000 2.507 59 F HA 0.300 4.827 4.527 0.000 0.000 0.328 59 F C -0.521 175.099 175.800 -0.300 0.000 1.136 59 F CA -0.712 57.174 58.000 -0.191 0.000 0.930 59 F CB 1.792 40.712 39.000 -0.132 0.000 1.166 59 F HN 0.154 nan 8.300 nan 0.000 0.436 60 V N 3.580 123.316 119.914 -0.298 0.000 2.384 60 V HA 0.589 4.709 4.120 0.000 0.000 0.287 60 V C 0.387 176.388 176.094 -0.154 0.000 1.020 60 V CA -0.780 61.322 62.300 -0.330 0.000 0.850 60 V CB 1.143 32.556 31.823 -0.683 0.000 0.987 60 V HN 0.978 nan 8.190 nan 0.000 0.436 61 A N 4.279 127.048 122.820 -0.084 0.000 2.748 61 A HA -0.028 4.292 4.320 0.000 0.000 0.297 61 A C 1.666 179.263 177.584 0.021 0.000 1.508 61 A CA 1.421 53.443 52.037 -0.026 0.000 0.799 61 A CB -1.587 17.403 19.000 -0.018 0.000 1.011 61 A HN 2.643 nan 8.150 nan 0.000 0.500 62 G N -3.694 105.146 108.800 0.067 0.000 2.153 62 G HA2 0.042 4.002 3.960 0.000 0.000 0.252 62 G HA3 0.042 4.002 3.960 0.000 0.000 0.252 62 G C 0.196 175.249 174.900 0.254 0.000 0.994 62 G CA 0.561 45.760 45.100 0.164 0.000 0.698 62 G HN 1.847 nan 8.290 nan 0.000 0.521 63 V N 0.308 120.309 119.914 0.145 0.000 2.555 63 V HA 0.717 4.837 4.120 0.000 0.000 0.302 63 V C 0.782 176.758 176.094 -0.197 0.000 1.038 63 V CA -0.131 62.204 62.300 0.057 0.000 0.887 63 V CB 1.858 33.731 31.823 0.083 0.000 0.991 63 V HN 0.555 nan 8.190 nan 0.000 0.434 64 S N 2.716 118.192 115.700 -0.373 0.000 2.510 64 S HA 0.198 4.668 4.470 0.000 0.000 0.279 64 S C 0.498 175.018 174.600 -0.134 0.000 1.284 64 S CA -0.118 57.677 58.200 -0.676 0.000 1.059 64 S CB -0.128 62.755 63.200 -0.529 0.000 0.901 64 S HN 0.829 nan 8.310 nan 0.000 0.491 65 H N 3.477 122.336 119.070 -0.352 0.000 2.469 65 H HA 0.369 4.925 4.556 0.000 0.000 0.286 65 H C 1.013 176.266 175.328 -0.126 0.000 1.106 65 H CA -0.154 55.791 56.048 -0.173 0.000 1.055 65 H CB 0.219 29.914 29.762 -0.111 0.000 1.618 65 H HN 0.982 nan 8.280 nan 0.000 0.559 66 G N 0.416 109.183 108.800 -0.056 0.000 2.525 66 G HA2 -0.193 3.767 3.960 0.000 0.000 0.685 66 G HA3 -0.193 3.767 3.960 0.000 0.000 0.685 66 G C -0.724 174.173 174.900 -0.004 0.000 1.290 66 G CA -0.944 44.140 45.100 -0.027 0.000 0.915 66 G HN 0.111 nan 8.290 nan 0.000 0.548 67 T N 1.017 115.581 114.554 0.017 0.000 2.797 67 T HA 0.651 5.001 4.350 0.000 0.000 0.279 67 T C 0.671 175.397 174.700 0.044 0.000 0.991 67 T CA -0.241 61.883 62.100 0.039 0.000 0.979 67 T CB 1.012 69.899 68.868 0.031 0.000 0.943 67 T HN 0.600 nan 8.240 nan 0.000 0.444 68 L N 1.468 122.724 121.223 0.055 0.000 2.416 68 L HA 0.713 5.053 4.340 0.000 0.000 0.263 68 L C 1.528 178.412 176.870 0.023 0.000 1.065 68 L CA -0.761 54.100 54.840 0.035 0.000 0.798 68 L CB 0.607 42.679 42.059 0.022 0.000 1.267 68 L HN 0.756 nan 8.230 nan 0.000 0.467 69 G N -0.810 108.000 108.800 0.017 0.000 3.142 69 G HA2 0.123 4.083 3.960 0.000 0.000 0.178 69 G HA3 0.123 4.083 3.960 0.000 0.000 0.178 69 G C -0.124 174.771 174.900 -0.008 0.000 1.941 69 G CA -0.271 44.837 45.100 0.013 0.000 0.902 69 G HN 0.498 nan 8.290 nan 0.000 0.517 70 E N 0.996 121.194 120.200 -0.004 0.000 2.313 70 E HA 0.372 4.722 4.350 0.000 0.000 0.276 70 E C -0.169 176.404 176.600 -0.045 0.000 1.031 70 E CA -0.051 56.315 56.400 -0.058 0.000 0.857 70 E CB 1.692 31.396 29.700 0.007 0.000 1.040 70 E HN 0.481 nan 8.360 nan 0.000 0.408 71 I N -1.199 119.270 120.570 -0.169 0.000 2.730 71 I HA 0.526 4.696 4.170 0.000 0.000 0.298 71 I C -1.021 174.938 176.117 -0.263 0.000 1.089 71 I CA -1.114 60.130 61.300 -0.093 0.000 1.041 71 I CB 1.518 39.428 38.000 -0.150 0.000 1.235 71 I HN 0.096 nan 8.210 nan 0.000 0.423 72 F N 5.169 125.090 119.950 -0.048 0.000 2.402 72 F HA 0.608 5.135 4.527 -0.000 0.000 0.355 72 F C 0.059 175.842 175.800 -0.029 0.000 1.123 72 F CA -0.544 57.440 58.000 -0.026 0.000 1.021 72 F CB 1.508 40.501 39.000 -0.011 0.000 1.160 72 F HN 0.255 nan 8.300 nan 0.000 0.451 73 I N 3.852 124.472 120.570 0.082 0.000 2.498 73 I HA 0.431 4.601 4.170 0.000 0.000 0.301 73 I C 0.148 176.339 176.117 0.123 0.000 0.984 73 I CA -1.036 60.303 61.300 0.066 0.000 1.204 73 I CB 1.202 39.219 38.000 0.027 0.000 1.362 73 I HN 0.362 nan 8.210 nan 0.000 0.471 74 R N 3.354 123.928 120.500 0.124 0.000 2.265 74 R HA 0.196 4.536 4.340 0.000 0.000 0.319 74 R C 0.969 177.358 176.300 0.149 0.000 1.006 74 R CA -0.321 55.865 56.100 0.145 0.000 0.880 74 R CB 1.366 31.742 30.300 0.128 0.000 1.077 74 R HN 1.040 nan 8.270 nan 0.000 0.454 75 C N 2.453 121.862 119.300 0.182 0.000 2.347 75 C HA -0.258 4.202 4.460 0.000 0.000 0.270 75 C C 1.874 176.895 174.990 0.052 0.000 1.145 75 C CA 1.275 60.387 59.018 0.156 0.000 1.802 75 C CB -1.236 26.601 27.740 0.162 0.000 2.084 75 C HN 0.844 nan 8.230 nan 0.000 0.446 76 N N 2.215 120.952 118.700 0.061 0.000 2.037 76 N HA -0.174 4.566 4.740 0.000 0.000 0.196 76 N C 1.130 176.672 175.510 0.053 0.000 1.034 76 N CA 1.840 54.913 53.050 0.038 0.000 0.861 76 N CB -0.490 38.036 38.487 0.065 0.000 1.039 76 N HN 0.693 nan 8.380 nan 0.000 0.427 77 N N 0.906 119.667 118.700 0.102 0.000 2.571 77 N HA -0.006 4.734 4.740 0.000 0.000 0.189 77 N C -0.337 175.191 175.510 0.030 0.000 1.154 77 N CA 0.283 53.420 53.050 0.145 0.000 0.907 77 N CB 0.254 38.883 38.487 0.236 0.000 0.977 77 N HN 0.048 nan 8.380 nan 0.000 0.449 78 V N 1.981 121.897 119.914 0.003 0.000 2.432 78 V HA 0.078 4.198 4.120 0.000 0.000 0.275 78 V C 1.244 177.282 176.094 -0.094 0.000 1.043 78 V CA -0.379 61.896 62.300 -0.042 0.000 0.925 78 V CB 1.785 33.612 31.823 0.007 0.000 0.985 78 V HN 0.016 nan 8.190 nan 0.000 0.466 79 L N 5.880 127.028 121.223 -0.124 0.000 2.185 79 L HA 0.344 4.684 4.340 0.000 0.000 0.198 79 L C 0.182 177.069 176.870 0.029 0.000 1.079 79 L CA 1.347 56.133 54.840 -0.090 0.000 0.780 79 L CB 0.070 42.032 42.059 -0.161 0.000 0.955 79 L HN 0.784 nan 8.230 nan 0.000 0.462 80 Y N -2.506 117.777 120.300 -0.028 0.000 2.713 80 Y HA 0.657 5.207 4.550 0.000 0.000 0.335 80 Y C -1.402 174.532 175.900 0.057 0.000 1.222 80 Y CA -2.417 55.693 58.100 0.016 0.000 1.061 80 Y CB 0.320 38.779 38.460 -0.002 0.000 1.314 80 Y HN -0.106 nan 8.280 nan 0.000 0.453 81 I N 2.667 123.505 120.570 0.448 0.000 2.545 81 I HA 0.691 4.861 4.170 0.000 0.000 0.292 81 I C -0.751 175.533 176.117 0.277 0.000 1.040 81 I CA -1.086 60.391 61.300 0.296 0.000 1.068 81 I CB 2.393 40.525 38.000 0.221 0.000 1.251 81 I HN 0.821 nan 8.210 nan 0.000 0.424 82 R N 2.983 123.608 120.500 0.208 0.000 2.888 82 R HA 0.658 4.998 4.340 0.000 0.000 0.264 82 R C -1.068 175.258 176.300 0.043 0.000 1.045 82 R CA -0.990 55.172 56.100 0.103 0.000 0.962 82 R CB 1.798 32.167 30.300 0.115 0.000 1.210 82 R HN 0.543 nan 8.270 nan 0.000 0.479 83 E N 1.792 121.994 120.200 0.003 0.000 2.174 83 E HA 0.239 4.589 4.350 0.000 0.000 0.282 83 E C -0.858 175.740 176.600 -0.003 0.000 0.992 83 E CA -0.660 55.734 56.400 -0.009 0.000 0.803 83 E CB 1.065 30.735 29.700 -0.051 0.000 1.090 83 E HN 0.425 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