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 1ibu_1_A DATA FIRST_RESID 1 DATA SEQUENCE SELDAKLNKL GVDRIAISPY KQWTRGYMEP GNIGNGYVTG LKVDAGVXXX DATA SEQUENCE XXXXXXXXXX XXXRAETKNA YIGQINMTTA S 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 2 E N -0.118 120.077 120.200 -0.009 0.000 2.169 2 E HA -0.222 4.128 4.350 0.000 0.000 0.202 2 E C 1.701 178.294 176.600 -0.011 0.000 1.016 2 E CA 1.934 58.329 56.400 -0.009 0.000 0.817 2 E CB -0.305 29.391 29.700 -0.007 0.000 0.736 2 E HN 0.599 nan 8.360 nan 0.000 0.462 3 L N 1.334 122.550 121.223 -0.013 0.000 2.017 3 L HA -0.186 4.154 4.340 0.000 0.000 0.208 3 L C 1.491 178.349 176.870 -0.020 0.000 1.073 3 L CA 2.279 57.109 54.840 -0.016 0.000 0.745 3 L CB -0.562 41.486 42.059 -0.018 0.000 0.894 3 L HN -0.020 nan 8.230 nan 0.000 0.432 4 D N 0.020 120.407 120.400 -0.021 0.000 2.133 4 D HA -0.221 4.419 4.640 0.000 0.000 0.195 4 D C 2.232 178.520 176.300 -0.019 0.000 0.997 4 D CA 1.642 55.628 54.000 -0.024 0.000 0.840 4 D CB -0.270 40.516 40.800 -0.022 0.000 0.947 4 D HN 0.537 nan 8.370 nan 0.000 0.452 5 A N 0.749 123.560 122.820 -0.015 0.000 1.902 5 A HA -0.221 4.099 4.320 0.000 0.000 0.217 5 A C 1.926 179.503 177.584 -0.012 0.000 1.181 5 A CA 1.433 53.463 52.037 -0.012 0.000 0.623 5 A CB -0.330 18.664 19.000 -0.009 0.000 0.818 5 A HN 0.117 nan 8.150 nan 0.000 0.443 6 K N -1.153 119.239 120.400 -0.013 0.000 2.296 6 K HA 0.070 4.390 4.320 0.000 0.000 0.200 6 K C 1.581 178.172 176.600 -0.014 0.000 1.048 6 K CA 0.612 56.892 56.287 -0.012 0.000 0.966 6 K CB -0.144 32.349 32.500 -0.011 0.000 0.754 6 K HN 0.306 nan 8.250 nan 0.000 0.466 7 L N 1.491 122.703 121.223 -0.018 0.000 2.131 7 L HA -0.056 4.284 4.340 0.000 0.000 0.206 7 L C 1.417 178.274 176.870 -0.021 0.000 1.087 7 L CA 1.581 56.407 54.840 -0.023 0.000 0.767 7 L CB -0.424 41.615 42.059 -0.032 0.000 0.917 7 L HN 0.169 nan 8.230 nan 0.000 0.441 8 N N -0.737 117.951 118.700 -0.019 0.000 2.244 8 N HA -0.179 4.561 4.740 0.000 0.000 0.183 8 N C 1.305 176.808 175.510 -0.012 0.000 1.016 8 N CA 0.774 53.814 53.050 -0.016 0.000 0.866 8 N CB 0.003 38.481 38.487 -0.014 0.000 0.980 8 N HN 0.310 nan 8.380 nan 0.000 0.430 9 K N 0.554 120.947 120.400 -0.011 0.000 2.442 9 K HA -0.015 4.305 4.320 0.000 0.000 0.198 9 K C 1.276 177.872 176.600 -0.008 0.000 1.042 9 K CA 0.529 56.811 56.287 -0.008 0.000 0.958 9 K CB 0.112 32.607 32.500 -0.007 0.000 0.766 9 K HN 0.238 nan 8.250 nan 0.000 0.474 10 L N -0.859 120.358 121.223 -0.010 0.000 2.477 10 L HA 0.119 4.459 4.340 0.000 0.000 0.220 10 L C 1.257 178.123 176.870 -0.008 0.000 1.106 10 L CA 0.479 55.314 54.840 -0.008 0.000 0.851 10 L CB 0.308 42.361 42.059 -0.011 0.000 0.994 10 L HN 0.400 nan 8.230 nan 0.000 0.462 11 G N -0.237 108.558 108.800 -0.009 0.000 2.168 11 G HA2 -0.191 3.769 3.960 0.000 0.000 0.197 11 G HA3 -0.191 3.769 3.960 0.000 0.000 0.197 11 G C -0.008 174.886 174.900 -0.011 0.000 0.997 11 G CA -0.216 44.880 45.100 -0.007 0.000 0.658 11 G HN 0.029 nan 8.290 nan 0.000 0.513 12 V N 1.883 121.786 119.914 -0.018 0.000 2.394 12 V HA 0.606 4.726 4.120 0.000 0.000 0.282 12 V C 0.250 176.324 176.094 -0.035 0.000 1.031 12 V CA 0.003 62.286 62.300 -0.029 0.000 0.881 12 V CB 1.428 33.226 31.823 -0.041 0.000 0.982 12 V HN 0.587 nan 8.190 nan 0.000 0.451 13 D N 3.595 123.974 120.400 -0.036 0.000 2.449 13 D HA 0.667 5.307 4.640 0.000 0.000 0.250 13 D C -0.139 176.122 176.300 -0.064 0.000 1.050 13 D CA -1.092 52.885 54.000 -0.038 0.000 1.024 13 D CB 1.556 42.343 40.800 -0.022 0.000 1.218 13 D HN 0.362 nan 8.370 nan 0.000 0.566 14 R N 0.111 120.573 120.500 -0.063 0.000 2.635 14 R HA 0.337 4.677 4.340 0.000 0.000 0.393 14 R C -0.603 175.666 176.300 -0.051 0.000 1.070 14 R CA -0.459 55.584 56.100 -0.095 0.000 1.118 14 R CB 0.093 30.327 30.300 -0.110 0.000 1.341 14 R HN 0.427 nan 8.270 nan 0.000 0.628 15 I N 1.068 121.624 120.570 -0.024 0.000 2.472 15 I HA 0.411 4.581 4.170 0.000 0.000 0.290 15 I C 0.361 176.488 176.117 0.017 0.000 1.016 15 I CA -0.447 60.851 61.300 -0.003 0.000 1.348 15 I CB 1.608 39.609 38.000 0.002 0.000 1.417 15 I HN 0.163 nan 8.210 nan 0.000 0.521 16 A N 7.555 130.393 122.820 0.030 0.000 2.872 16 A HA 0.582 4.902 4.320 0.000 0.000 0.305 16 A C -0.918 176.693 177.584 0.045 0.000 1.171 16 A CA -0.375 51.697 52.037 0.058 0.000 0.782 16 A CB 0.191 19.243 19.000 0.086 0.000 1.329 16 A HN 0.411 nan 8.150 nan 0.000 0.432 17 I N 1.121 121.709 120.570 0.030 0.000 2.530 17 I HA 0.585 4.755 4.170 0.000 0.000 0.297 17 I C 0.628 176.745 176.117 -0.000 0.000 1.011 17 I CA -0.497 60.813 61.300 0.017 0.000 1.107 17 I CB 1.862 39.868 38.000 0.012 0.000 1.285 17 I HN 0.547 nan 8.210 nan 0.000 0.436 18 S N 6.587 122.280 115.700 -0.012 0.000 2.549 18 S HA 0.649 5.119 4.470 0.000 0.000 0.297 18 S C -2.185 172.377 174.600 -0.063 0.000 1.115 18 S CA -1.100 57.057 58.200 -0.071 0.000 1.059 18 S CB 1.770 64.933 63.200 -0.061 0.000 1.046 18 S HN 0.549 nan 8.310 nan 0.000 0.506 19 P HA 0.270 nan 4.420 nan 0.000 0.236 19 P C -1.254 176.137 177.300 0.151 0.000 1.749 19 P CA -0.178 62.922 63.100 0.000 0.000 0.994 19 P CB -0.387 31.317 31.700 0.006 0.000 1.599 20 Y N 0.180 120.509 120.300 0.049 0.000 2.509 20 Y HA 0.454 5.004 4.550 0.000 0.000 0.341 20 Y C 0.800 176.659 175.900 -0.069 0.000 1.038 20 Y CA -2.680 55.438 58.100 0.029 0.000 1.089 20 Y CB 1.553 40.111 38.460 0.165 0.000 1.241 20 Y HN -0.203 nan 8.280 nan 0.000 0.468 21 K N 1.781 122.163 120.400 -0.030 0.000 2.349 21 K HA 0.125 4.445 4.320 0.000 0.000 0.288 21 K C 0.655 177.038 176.600 -0.363 0.000 1.058 21 K CA 0.781 56.950 56.287 -0.196 0.000 0.953 21 K CB 0.325 32.653 32.500 -0.287 0.000 0.997 21 K HN 0.679 nan 8.250 nan 0.000 0.477 22 Q N 2.350 122.039 119.800 -0.185 0.000 2.384 22 Q HA -0.238 4.102 4.340 0.000 0.000 0.179 22 Q C -0.601 175.418 176.000 0.032 0.000 2.853 22 Q CA 1.675 57.392 55.803 -0.143 0.000 0.358 22 Q CB -0.852 27.722 28.738 -0.274 0.000 0.345 22 Q HN 0.689 nan 8.270 nan 0.000 0.478 23 W N 2.962 124.342 121.300 0.133 0.000 2.181 23 W HA 0.286 4.946 4.660 0.000 0.000 0.335 23 W C 0.765 177.374 176.519 0.149 0.000 1.310 23 W CA 0.781 58.225 57.345 0.165 0.000 1.226 23 W CB -0.301 29.311 29.460 0.253 0.000 1.155 23 W HN 0.292 nan 8.180 nan 0.000 0.565 24 T N 1.953 116.715 114.554 0.347 0.000 2.874 24 T HA 0.827 5.178 4.350 0.000 0.000 0.281 24 T C 0.191 174.999 174.700 0.181 0.000 0.994 24 T CA -0.881 61.340 62.100 0.201 0.000 1.015 24 T CB 2.040 70.995 68.868 0.145 0.000 1.028 24 T HN 0.500 nan 8.240 nan 0.000 0.523 25 R N -0.359 120.196 120.500 0.091 0.000 2.846 25 R HA 0.761 5.102 4.340 0.000 0.000 0.263 25 R C -0.326 176.000 176.300 0.045 0.000 1.080 25 R CA -1.393 54.738 56.100 0.053 0.000 0.961 25 R CB 0.884 31.166 30.300 -0.031 0.000 1.231 25 R HN 0.800 nan 8.270 nan 0.000 0.465 26 G N -0.147 108.675 108.800 0.037 0.000 2.434 26 G HA2 0.332 4.292 3.960 0.000 0.000 0.330 26 G HA3 0.332 4.292 3.960 0.000 0.000 0.330 26 G C -1.383 173.576 174.900 0.098 0.000 1.155 26 G CA -0.616 44.524 45.100 0.068 0.000 0.917 26 G HN 0.479 nan 8.290 nan 0.000 0.493 27 Y N 1.037 121.342 120.300 0.009 0.000 2.805 27 Y HA 0.115 4.665 4.550 0.000 0.000 0.331 27 Y C 1.571 177.483 175.900 0.020 0.000 1.241 27 Y CA 0.943 59.066 58.100 0.037 0.000 1.546 27 Y CB 0.162 38.648 38.460 0.042 0.000 1.248 27 Y HN 0.692 nan 8.280 nan 0.000 0.559 28 M N 0.847 120.187 119.600 -0.433 0.000 3.011 28 M HA -0.273 4.207 4.480 0.000 0.000 0.211 28 M C -0.001 176.189 176.300 -0.183 0.000 0.583 28 M CA 1.068 56.116 55.300 -0.421 0.000 0.808 28 M CB -1.059 31.297 32.600 -0.406 0.000 2.882 28 M HN 0.611 nan 8.290 nan 0.000 0.294 29 E N 3.789 123.927 120.200 -0.103 0.000 2.414 29 E HA 0.113 4.463 4.350 0.000 0.000 0.263 29 E C -1.916 174.644 176.600 -0.067 0.000 1.000 29 E CA -1.180 55.181 56.400 -0.066 0.000 0.914 29 E CB 0.316 29.991 29.700 -0.042 0.000 0.948 29 E HN 0.184 nan 8.360 nan 0.000 0.444 30 P HA -0.060 nan 4.420 nan 0.000 0.269 30 P C 0.557 177.834 177.300 -0.038 0.000 1.209 30 P CA 0.455 63.533 63.100 -0.038 0.000 0.776 30 P CB 0.857 32.546 31.700 -0.018 0.000 0.876 31 G N 1.436 110.216 108.800 -0.034 0.000 2.176 31 G HA2 -0.199 3.762 3.960 0.000 0.000 0.232 31 G HA3 -0.199 3.762 3.960 0.000 0.000 0.232 31 G C 0.175 175.044 174.900 -0.052 0.000 0.986 31 G CA -0.364 44.716 45.100 -0.032 0.000 0.643 31 G HN 0.589 nan 8.290 nan 0.000 0.522 32 N N 0.458 119.124 118.700 -0.057 0.000 2.520 32 N HA 0.518 5.258 4.740 0.000 0.000 0.273 32 N C 0.395 175.894 175.510 -0.018 0.000 1.155 32 N CA -0.037 52.985 53.050 -0.046 0.000 0.967 32 N CB 0.736 39.205 38.487 -0.029 0.000 1.092 32 N HN 0.353 nan 8.380 nan 0.000 0.457 33 I N 1.511 122.075 120.570 -0.009 0.000 2.342 33 I HA 0.475 4.645 4.170 0.000 0.000 0.291 33 I C 1.103 177.229 176.117 0.014 0.000 1.010 33 I CA 0.089 61.389 61.300 0.001 0.000 1.308 33 I CB 0.554 38.554 38.000 0.000 0.000 1.400 33 I HN 0.606 nan 8.210 nan 0.000 0.488 34 G N 5.279 114.090 108.800 0.017 0.000 2.371 34 G HA2 -0.128 3.832 3.960 0.000 0.000 0.663 34 G HA3 -0.128 3.832 3.960 0.000 0.000 0.663 34 G C -0.636 174.291 174.900 0.044 0.000 1.311 34 G CA -0.775 44.341 45.100 0.026 0.000 0.985 34 G HN 0.548 nan 8.290 nan 0.000 0.566 35 N N 0.215 118.946 118.700 0.051 0.000 2.387 35 N HA 0.349 5.089 4.740 0.000 0.000 0.259 35 N C 0.597 176.176 175.510 0.116 0.000 1.369 35 N CA 0.556 53.661 53.050 0.092 0.000 0.867 35 N CB 1.579 40.099 38.487 0.055 0.000 1.341 35 N HN 0.977 nan 8.380 nan 0.000 0.495 36 G N 0.071 108.913 108.800 0.071 0.000 3.175 36 G HA2 0.647 4.607 3.960 0.000 0.000 0.255 36 G HA3 0.647 4.607 3.960 0.000 0.000 0.255 36 G C -1.417 173.484 174.900 0.003 0.000 1.352 36 G CA -0.350 44.686 45.100 -0.106 0.000 1.037 36 G HN 0.102 nan 8.290 nan 0.000 0.556 37 Y N -3.139 117.099 120.300 -0.104 0.000 2.655 37 Y HA 0.770 5.320 4.550 0.000 0.000 0.336 37 Y C -1.060 174.794 175.900 -0.077 0.000 1.154 37 Y CA -1.933 56.097 58.100 -0.117 0.000 1.055 37 Y CB 1.222 39.443 38.460 -0.398 0.000 1.295 37 Y HN 0.436 nan 8.280 nan 0.000 0.465 38 V N 1.412 121.460 119.914 0.223 0.000 2.588 38 V HA 0.684 4.804 4.120 0.000 0.000 0.304 38 V C -0.274 175.882 176.094 0.103 0.000 1.042 38 V CA -0.284 62.101 62.300 0.140 0.000 0.877 38 V CB 1.616 33.491 31.823 0.086 0.000 0.996 38 V HN 1.080 nan 8.190 nan 0.000 0.425 39 T N 2.517 117.118 114.554 0.078 0.000 2.807 39 T HA 0.941 5.291 4.350 0.000 0.000 0.277 39 T C -0.110 174.599 174.700 0.016 0.000 1.006 39 T CA 0.201 62.307 62.100 0.011 0.000 1.006 39 T CB 1.924 70.777 68.868 -0.026 0.000 1.274 39 T HN 1.133 nan 8.240 nan 0.000 0.569 40 G N 0.141 108.942 108.800 0.000 0.000 2.606 40 G HA2 0.590 4.550 3.960 0.000 0.000 0.300 40 G HA3 0.590 4.550 3.960 0.000 0.000 0.300 40 G C -2.379 172.520 174.900 -0.001 0.000 1.360 40 G CA -0.688 44.416 45.100 0.007 0.000 0.783 40 G HN 0.705 nan 8.290 nan 0.000 0.484 41 L N 0.870 122.095 121.223 0.003 0.000 2.381 41 L HA 0.696 5.036 4.340 0.000 0.000 0.274 41 L C -0.213 176.657 176.870 0.001 0.000 0.988 41 L CA -0.652 54.187 54.840 -0.002 0.000 0.824 41 L CB 2.121 44.180 42.059 0.000 0.000 1.263 41 L HN 0.445 nan 8.230 nan 0.000 0.410 42 K N 3.413 123.810 120.400 -0.004 0.000 2.507 42 K HA 0.788 5.108 4.320 0.000 0.000 0.251 42 K C -1.867 174.729 176.600 -0.006 0.000 0.943 42 K CA -0.481 55.805 56.287 -0.002 0.000 0.794 42 K CB 2.167 34.666 32.500 -0.002 0.000 1.188 42 K HN 0.365 nan 8.250 nan 0.000 0.428 43 V N 0.537 120.449 119.914 -0.003 0.000 2.612 43 V HA 0.654 4.774 4.120 0.000 0.000 0.301 43 V C -0.918 175.175 176.094 -0.001 0.000 1.059 43 V CA -0.842 61.456 62.300 -0.004 0.000 0.886 43 V CB 1.957 33.778 31.823 -0.003 0.000 1.007 43 V HN 0.712 nan 8.190 nan 0.000 0.426 44 D N 2.016 122.415 120.400 -0.003 0.000 2.609 44 D HA 0.859 5.499 4.640 0.000 0.000 0.239 44 D C -0.648 175.651 176.300 -0.002 0.000 1.229 44 D CA -0.089 53.911 54.000 0.001 0.000 0.808 44 D CB 2.754 43.556 40.800 0.004 0.000 1.448 44 D HN 1.089 nan 8.370 nan 0.000 0.433 45 A N -0.120 122.700 122.820 0.000 0.000 2.594 45 A HA 0.931 5.251 4.320 0.000 0.000 0.291 45 A C -0.782 176.802 177.584 0.001 0.000 1.105 45 A CA -0.292 51.744 52.037 -0.001 0.000 0.694 45 A CB 2.354 21.353 19.000 -0.001 0.000 1.291 45 A HN 0.595 nan 8.150 nan 0.000 0.410 46 G N -1.548 107.252 108.800 0.000 0.000 2.703 46 G HA2 0.744 4.705 3.960 0.000 0.000 0.294 46 G HA3 0.744 4.705 3.960 0.000 0.000 0.294 46 G C -0.655 174.245 174.900 0.001 0.000 1.451 46 G CA 0.277 45.378 45.100 0.002 0.000 0.869 46 G HN 1.871 nan 8.290 nan 0.000 0.516 65 A N 1.796 124.606 122.820 -0.016 0.000 1.849 65 A HA 0.012 4.332 4.320 0.000 0.000 0.214 65 A C 1.705 179.275 177.584 -0.023 0.000 1.269 65 A CA 0.976 53.003 52.037 -0.016 0.000 0.605 65 A CB -0.380 18.607 19.000 -0.021 0.000 0.937 65 A HN 0.211 nan 8.150 nan 0.000 0.461 66 E N -0.217 119.955 120.200 -0.047 0.000 2.132 66 E HA -0.279 4.071 4.350 0.000 0.000 0.218 66 E C 1.984 178.532 176.600 -0.085 0.000 1.058 66 E CA 2.404 58.754 56.400 -0.082 0.000 0.882 66 E CB -0.662 28.962 29.700 -0.127 0.000 0.774 66 E HN 0.789 nan 8.360 nan 0.000 0.467 67 T N -0.900 113.615 114.554 -0.064 0.000 3.139 67 T HA -0.049 4.301 4.350 0.000 0.000 0.267 67 T C 0.694 175.451 174.700 0.095 0.000 1.164 67 T CA 0.579 62.698 62.100 0.032 0.000 1.075 67 T CB 0.061 68.970 68.868 0.069 0.000 0.904 67 T HN -0.123 nan 8.240 nan 0.000 0.540 68 K N 0.681 121.110 120.400 0.048 0.000 2.098 68 K HA 0.458 4.778 4.320 0.000 0.000 0.258 68 K C 0.737 177.370 176.600 0.055 0.000 0.973 68 K CA -0.431 55.887 56.287 0.052 0.000 0.898 68 K CB 0.683 33.201 32.500 0.029 0.000 1.057 68 K HN -0.010 nan 8.250 nan 0.000 0.447 69 N N 0.133 118.867 118.700 0.055 0.000 2.057 69 N HA -0.322 4.418 4.740 0.000 0.000 0.158 69 N C -0.976 174.577 175.510 0.073 0.000 0.489 69 N CA 2.206 55.286 53.050 0.050 0.000 1.377 69 N CB -1.314 37.194 38.487 0.034 0.000 1.348 69 N HN 0.669 nan 8.380 nan 0.000 0.413 70 A N 0.218 123.078 122.820 0.066 0.000 2.347 70 A HA 0.384 4.704 4.320 0.000 0.000 0.287 70 A C -0.646 177.011 177.584 0.122 0.000 1.199 70 A CA -0.090 51.998 52.037 0.085 0.000 0.851 70 A CB -0.371 18.662 19.000 0.055 0.000 1.118 70 A HN 0.458 nan 8.150 nan 0.000 0.525 71 Y N 3.985 124.294 120.300 0.015 0.000 2.393 71 Y HA 0.442 4.992 4.550 0.000 0.000 0.338 71 Y C 0.534 176.440 175.900 0.009 0.000 1.029 71 Y CA -0.347 57.760 58.100 0.012 0.000 1.239 71 Y CB 0.578 39.048 38.460 0.017 0.000 1.170 71 Y HN 0.638 nan 8.280 nan 0.000 0.515 72 I N 4.436 124.849 120.570 -0.263 0.000 3.064 72 I HA 0.544 4.714 4.170 0.000 0.000 0.340 72 I C 0.523 176.336 176.117 -0.507 0.000 1.405 72 I CA -0.576 60.586 61.300 -0.230 0.000 0.912 72 I CB 0.062 37.987 38.000 -0.125 0.000 1.993 72 I HN 0.680 nan 8.210 nan 0.000 0.547 73 G N 0.847 108.891 108.800 -1.260 0.000 2.507 73 G HA2 0.330 4.290 3.960 0.000 0.000 0.271 73 G HA3 0.330 4.290 3.960 0.000 0.000 0.271 73 G C 0.202 174.799 174.900 -0.504 0.000 1.189 73 G CA -0.201 44.162 45.100 -1.228 0.000 0.859 73 G HN 0.607 nan 8.290 nan 0.000 0.542 74 Q N -1.759 117.880 119.800 -0.269 0.000 2.481 74 Q HA -0.205 4.136 4.340 0.000 0.000 0.272 74 Q C -0.358 175.570 176.000 -0.120 0.000 1.157 74 Q CA 0.383 56.111 55.803 -0.125 0.000 0.935 74 Q CB -1.234 27.477 28.738 -0.045 0.000 1.338 74 Q HN 0.359 nan 8.270 nan 0.000 0.494 75 I N 0.782 121.272 120.570 -0.133 0.000 2.577 75 I HA 0.198 4.368 4.170 0.000 0.000 0.305 75 I C 0.260 176.334 176.117 -0.073 0.000 0.986 75 I CA -0.505 60.735 61.300 -0.100 0.000 1.189 75 I CB 1.549 39.482 38.000 -0.112 0.000 1.355 75 I HN -0.017 nan 8.210 nan 0.000 0.476 76 N N 6.151 124.819 118.700 -0.054 0.000 2.437 76 N HA 0.375 5.116 4.740 0.000 0.000 0.243 76 N C -0.524 174.963 175.510 -0.037 0.000 1.041 76 N CA -0.159 52.866 53.050 -0.042 0.000 0.940 76 N CB 0.564 39.032 38.487 -0.031 0.000 1.133 76 N HN 0.502 nan 8.380 nan 0.000 0.506 77 M N 1.000 120.576 119.600 -0.040 0.000 2.233 77 M HA 0.207 4.687 4.480 0.000 0.000 0.350 77 M C -0.353 175.931 176.300 -0.027 0.000 1.176 77 M CA 0.329 55.608 55.300 -0.036 0.000 1.150 77 M CB 0.632 33.208 32.600 -0.040 0.000 1.530 77 M HN 0.309 nan 8.290 nan 0.000 0.459 78 T N 2.612 117.152 114.554 -0.022 0.000 2.847 78 T HA 0.311 4.662 4.350 0.000 0.000 0.291 78 T C -0.509 174.180 174.700 -0.018 0.000 0.998 78 T CA -0.611 61.479 62.100 -0.017 0.000 0.967 78 T CB 1.170 70.031 68.868 -0.011 0.000 0.954 78 T HN 0.589 nan 8.240 nan 0.000 0.441 79 T N 3.203 117.746 114.554 -0.017 0.000 2.869 79 T HA 0.610 4.960 4.350 0.000 0.000 0.295 79 T C 0.099 174.789 174.700 -0.016 0.000 0.987 79 T CA -0.529 61.560 62.100 -0.019 0.000 1.109 79 T CB 0.816 69.674 68.868 -0.018 0.000 0.932 79 T HN 0.736 nan 8.240 nan 0.000 0.518 80 A N 2.609 125.416 122.820 -0.021 0.000 2.371 80 A HA 0.801 5.122 4.320 0.000 0.000 0.311 80 A C 0.078 177.650 177.584 -0.020 0.000 1.068 80 A CA -0.768 51.258 52.037 -0.017 0.000 0.744 80 A CB 1.267 20.252 19.000 -0.025 0.000 1.239 80 A HN 0.880 nan 8.150 nan 0.000 0.435 81 S 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