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_E DATA FIRST_RESID 1 DATA SEQUENCE SELDAKLNKL GVDRIAISPY KQWTRGYMEP GNIGNGYVTG LKVDAGVRDK DATA SEQUENCE SXXXXXXXXX XXDRAETKNA 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 58.195 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 -0.112 120.083 120.200 -0.009 0.000 2.197 2 E HA -0.231 4.119 4.350 -0.000 0.000 0.205 2 E C 1.697 178.291 176.600 -0.011 0.000 1.029 2 E CA 1.983 58.378 56.400 -0.009 0.000 0.828 2 E CB -0.305 29.391 29.700 -0.007 0.000 0.737 2 E HN 0.603 nan 8.360 nan 0.000 0.464 3 L N 1.371 122.587 121.223 -0.013 0.000 2.017 3 L HA -0.191 4.148 4.340 -0.000 0.000 0.208 3 L C 1.507 178.365 176.870 -0.020 0.000 1.073 3 L CA 2.332 57.162 54.840 -0.016 0.000 0.745 3 L CB -0.590 41.458 42.059 -0.018 0.000 0.894 3 L HN -0.015 nan 8.230 nan 0.000 0.432 4 D N 0.034 120.422 120.400 -0.021 0.000 2.133 4 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 4 D C 2.221 178.510 176.300 -0.019 0.000 0.997 4 D CA 1.648 55.634 54.000 -0.023 0.000 0.840 4 D CB -0.283 40.504 40.800 -0.022 0.000 0.947 4 D HN 0.541 nan 8.370 nan 0.000 0.452 5 A N 0.720 123.532 122.820 -0.014 0.000 1.902 5 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 5 A C 1.925 179.502 177.584 -0.012 0.000 1.181 5 A CA 1.395 53.425 52.037 -0.012 0.000 0.623 5 A CB -0.316 18.679 19.000 -0.009 0.000 0.818 5 A HN 0.114 nan 8.150 nan 0.000 0.443 6 K N -1.140 119.252 120.400 -0.012 0.000 2.296 6 K HA 0.073 4.393 4.320 -0.000 0.000 0.200 6 K C 1.550 178.142 176.600 -0.014 0.000 1.048 6 K CA 0.580 56.860 56.287 -0.012 0.000 0.966 6 K CB -0.133 32.360 32.500 -0.011 0.000 0.754 6 K HN 0.305 nan 8.250 nan 0.000 0.466 7 L N 1.431 122.643 121.223 -0.018 0.000 2.131 7 L HA -0.046 4.294 4.340 -0.000 0.000 0.206 7 L C 1.415 178.273 176.870 -0.021 0.000 1.087 7 L CA 1.561 56.387 54.840 -0.023 0.000 0.767 7 L CB -0.406 41.634 42.059 -0.031 0.000 0.917 7 L HN 0.166 nan 8.230 nan 0.000 0.441 8 N N -0.738 117.951 118.700 -0.018 0.000 2.244 8 N HA -0.177 4.563 4.740 -0.000 0.000 0.183 8 N C 1.315 176.818 175.510 -0.011 0.000 1.016 8 N CA 0.766 53.806 53.050 -0.015 0.000 0.866 8 N CB 0.010 38.489 38.487 -0.013 0.000 0.980 8 N HN 0.299 nan 8.380 nan 0.000 0.430 9 K N 0.567 120.961 120.400 -0.010 0.000 2.442 9 K HA -0.022 4.298 4.320 -0.000 0.000 0.198 9 K C 1.288 177.884 176.600 -0.007 0.000 1.042 9 K CA 0.543 56.825 56.287 -0.008 0.000 0.958 9 K CB 0.102 32.598 32.500 -0.007 0.000 0.766 9 K HN 0.243 nan 8.250 nan 0.000 0.474 10 L N -0.947 120.271 121.223 -0.009 0.000 2.477 10 L HA 0.121 4.461 4.340 -0.000 0.000 0.220 10 L C 1.273 178.139 176.870 -0.007 0.000 1.106 10 L CA 0.493 55.329 54.840 -0.008 0.000 0.851 10 L CB 0.299 42.351 42.059 -0.010 0.000 0.994 10 L HN 0.394 nan 8.230 nan 0.000 0.462 11 G N -0.225 108.570 108.800 -0.009 0.000 2.168 11 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.197 11 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.197 11 G C -0.017 174.877 174.900 -0.010 0.000 0.997 11 G CA -0.230 44.866 45.100 -0.007 0.000 0.658 11 G HN 0.026 nan 8.290 nan 0.000 0.513 12 V N 1.859 121.763 119.914 -0.017 0.000 2.394 12 V HA 0.611 4.731 4.120 -0.000 0.000 0.282 12 V C 0.237 176.311 176.094 -0.033 0.000 1.031 12 V CA -0.002 62.282 62.300 -0.027 0.000 0.881 12 V CB 1.442 33.242 31.823 -0.038 0.000 0.982 12 V HN 0.587 nan 8.190 nan 0.000 0.451 13 D N 3.546 123.926 120.400 -0.033 0.000 2.449 13 D HA 0.658 5.298 4.640 -0.000 0.000 0.250 13 D C -0.131 176.133 176.300 -0.060 0.000 1.050 13 D CA -1.089 52.890 54.000 -0.036 0.000 1.024 13 D CB 1.582 42.370 40.800 -0.020 0.000 1.218 13 D HN 0.363 nan 8.370 nan 0.000 0.566 14 R N 0.200 120.664 120.500 -0.060 0.000 2.688 14 R HA 0.337 4.677 4.340 -0.000 0.000 0.396 14 R C -0.562 175.708 176.300 -0.049 0.000 1.081 14 R CA -0.468 55.577 56.100 -0.091 0.000 1.093 14 R CB 0.094 30.329 30.300 -0.108 0.000 1.338 14 R HN 0.429 nan 8.270 nan 0.000 0.613 15 I N 1.095 121.652 120.570 -0.022 0.000 2.532 15 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 15 I C 0.371 176.499 176.117 0.019 0.000 1.014 15 I CA -0.404 60.895 61.300 -0.001 0.000 1.340 15 I CB 1.555 39.557 38.000 0.003 0.000 1.422 15 I HN 0.161 nan 8.210 nan 0.000 0.528 16 A N 7.517 130.356 122.820 0.032 0.000 2.872 16 A HA 0.581 4.901 4.320 -0.000 0.000 0.305 16 A C -0.937 176.674 177.584 0.046 0.000 1.171 16 A CA -0.378 51.695 52.037 0.060 0.000 0.782 16 A CB 0.198 19.252 19.000 0.089 0.000 1.329 16 A HN 0.405 nan 8.150 nan 0.000 0.432 17 I N 1.129 121.717 120.570 0.031 0.000 2.530 17 I HA 0.586 4.756 4.170 -0.000 0.000 0.297 17 I C 0.631 176.749 176.117 0.001 0.000 1.011 17 I CA -0.512 60.800 61.300 0.019 0.000 1.107 17 I CB 1.812 39.819 38.000 0.013 0.000 1.285 17 I HN 0.540 nan 8.210 nan 0.000 0.436 18 S N 6.660 122.354 115.700 -0.009 0.000 2.549 18 S HA 0.660 5.130 4.470 -0.000 0.000 0.297 18 S C -2.198 172.367 174.600 -0.058 0.000 1.115 18 S CA -1.116 57.044 58.200 -0.067 0.000 1.059 18 S CB 1.746 64.913 63.200 -0.055 0.000 1.046 18 S HN 0.546 nan 8.310 nan 0.000 0.506 19 P HA 0.275 nan 4.420 nan 0.000 0.236 19 P C -1.286 176.106 177.300 0.153 0.000 1.749 19 P CA -0.178 62.923 63.100 0.003 0.000 0.994 19 P CB -0.389 31.314 31.700 0.005 0.000 1.599 20 Y N 0.148 120.478 120.300 0.051 0.000 2.524 20 Y HA 0.451 5.000 4.550 -0.000 0.000 0.344 20 Y C 0.794 176.657 175.900 -0.063 0.000 1.012 20 Y CA -2.682 55.438 58.100 0.032 0.000 1.068 20 Y CB 1.576 40.137 38.460 0.169 0.000 1.249 20 Y HN -0.200 nan 8.280 nan 0.000 0.468 21 K N 1.820 122.206 120.400 -0.024 0.000 2.383 21 K HA 0.117 4.437 4.320 -0.000 0.000 0.286 21 K C 0.676 177.074 176.600 -0.337 0.000 1.051 21 K CA 0.816 56.992 56.287 -0.184 0.000 0.974 21 K CB 0.326 32.661 32.500 -0.275 0.000 0.968 21 K HN 0.683 nan 8.250 nan 0.000 0.475 22 Q N 2.349 122.050 119.800 -0.166 0.000 2.384 22 Q HA -0.239 4.101 4.340 -0.000 0.000 0.179 22 Q C -0.593 175.441 176.000 0.057 0.000 2.853 22 Q CA 1.685 57.415 55.803 -0.121 0.000 0.358 22 Q CB -0.869 27.720 28.738 -0.247 0.000 0.345 22 Q HN 0.694 nan 8.270 nan 0.000 0.478 23 W N 3.014 124.393 121.300 0.133 0.000 2.193 23 W HA 0.268 4.928 4.660 0.000 0.000 0.338 23 W C 0.774 177.384 176.519 0.151 0.000 1.310 23 W CA 0.839 58.284 57.345 0.166 0.000 1.243 23 W CB -0.364 29.248 29.460 0.253 0.000 1.165 23 W HN 0.297 nan 8.180 nan 0.000 0.566 24 T N 1.945 116.705 114.554 0.342 0.000 2.874 24 T HA 0.833 5.183 4.350 -0.000 0.000 0.281 24 T C 0.184 174.992 174.700 0.179 0.000 0.994 24 T CA -0.897 61.323 62.100 0.200 0.000 1.015 24 T CB 2.115 71.069 68.868 0.143 0.000 1.028 24 T HN 0.513 nan 8.240 nan 0.000 0.523 25 R N -0.457 120.098 120.500 0.091 0.000 2.810 25 R HA 0.760 5.100 4.340 -0.000 0.000 0.266 25 R C -0.378 175.948 176.300 0.043 0.000 1.061 25 R CA -1.380 54.750 56.100 0.051 0.000 0.943 25 R CB 0.902 31.182 30.300 -0.034 0.000 1.237 25 R HN 0.805 nan 8.270 nan 0.000 0.459 26 G N -0.154 108.667 108.800 0.035 0.000 2.434 26 G HA2 0.336 4.296 3.960 -0.000 0.000 0.330 26 G HA3 0.336 4.296 3.960 -0.000 0.000 0.330 26 G C -1.422 173.536 174.900 0.096 0.000 1.155 26 G CA -0.639 44.501 45.100 0.066 0.000 0.917 26 G HN 0.481 nan 8.290 nan 0.000 0.493 27 Y N 1.036 121.339 120.300 0.005 0.000 2.805 27 Y HA 0.123 4.673 4.550 -0.000 0.000 0.331 27 Y C 1.568 177.478 175.900 0.017 0.000 1.241 27 Y CA 0.940 59.060 58.100 0.034 0.000 1.546 27 Y CB 0.173 38.655 38.460 0.036 0.000 1.248 27 Y HN 0.693 nan 8.280 nan 0.000 0.559 28 M N 0.848 120.188 119.600 -0.433 0.000 3.011 28 M HA -0.272 4.208 4.480 -0.000 0.000 0.211 28 M C -0.018 176.174 176.300 -0.181 0.000 0.583 28 M CA 1.074 56.126 55.300 -0.413 0.000 0.808 28 M CB -1.071 31.292 32.600 -0.396 0.000 2.882 28 M HN 0.608 nan 8.290 nan 0.000 0.294 29 E N 3.784 123.922 120.200 -0.104 0.000 2.414 29 E HA 0.121 4.470 4.350 -0.000 0.000 0.263 29 E C -1.921 174.637 176.600 -0.069 0.000 1.000 29 E CA -1.229 55.131 56.400 -0.067 0.000 0.914 29 E CB 0.332 30.005 29.700 -0.045 0.000 0.948 29 E HN 0.177 nan 8.360 nan 0.000 0.444 30 P HA -0.062 nan 4.420 nan 0.000 0.269 30 P C 0.566 177.841 177.300 -0.042 0.000 1.209 30 P CA 0.468 63.544 63.100 -0.040 0.000 0.776 30 P CB 0.851 32.538 31.700 -0.020 0.000 0.876 31 G N 1.446 110.224 108.800 -0.037 0.000 2.194 31 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.236 31 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.236 31 G C 0.186 175.053 174.900 -0.055 0.000 0.987 31 G CA -0.376 44.703 45.100 -0.036 0.000 0.635 31 G HN 0.585 nan 8.290 nan 0.000 0.520 32 N N 0.507 119.171 118.700 -0.060 0.000 2.520 32 N HA 0.500 5.240 4.740 -0.000 0.000 0.273 32 N C 0.399 175.897 175.510 -0.020 0.000 1.155 32 N CA -0.002 53.019 53.050 -0.048 0.000 0.967 32 N CB 0.713 39.181 38.487 -0.032 0.000 1.092 32 N HN 0.359 nan 8.380 nan 0.000 0.457 33 I N 1.546 122.110 120.570 -0.010 0.000 2.325 33 I HA 0.467 4.637 4.170 -0.000 0.000 0.291 33 I C 1.103 177.228 176.117 0.013 0.000 1.019 33 I CA 0.083 61.384 61.300 0.000 0.000 1.302 33 I CB 0.520 38.520 38.000 -0.000 0.000 1.401 33 I HN 0.603 nan 8.210 nan 0.000 0.485 34 G N 5.295 114.105 108.800 0.017 0.000 2.371 34 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.663 34 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.663 34 G C -0.650 174.276 174.900 0.044 0.000 1.311 34 G CA -0.774 44.341 45.100 0.026 0.000 0.985 34 G HN 0.539 nan 8.290 nan 0.000 0.566 35 N N 0.157 118.889 118.700 0.053 0.000 2.387 35 N HA 0.345 5.085 4.740 -0.000 0.000 0.259 35 N C 0.591 176.173 175.510 0.120 0.000 1.369 35 N CA 0.553 53.659 53.050 0.092 0.000 0.867 35 N CB 1.567 40.088 38.487 0.055 0.000 1.341 35 N HN 0.977 nan 8.380 nan 0.000 0.495 36 G N 0.054 108.901 108.800 0.079 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 -1.380 173.535 174.900 0.025 0.000 1.352 36 G CA -0.350 44.699 45.100 -0.086 0.000 1.037 36 G HN 0.100 nan 8.290 nan 0.000 0.556 37 Y N -3.168 117.074 120.300 -0.097 0.000 2.655 37 Y HA 0.772 5.322 4.550 -0.000 0.000 0.336 37 Y C -1.052 174.802 175.900 -0.077 0.000 1.154 37 Y CA -1.932 56.100 58.100 -0.114 0.000 1.055 37 Y CB 1.234 39.448 38.460 -0.411 0.000 1.295 37 Y HN 0.433 nan 8.280 nan 0.000 0.465 38 V N 1.383 121.428 119.914 0.219 0.000 2.588 38 V HA 0.666 4.786 4.120 -0.000 0.000 0.304 38 V C -0.288 175.867 176.094 0.102 0.000 1.042 38 V CA -0.317 62.066 62.300 0.138 0.000 0.877 38 V CB 1.633 33.507 31.823 0.085 0.000 0.996 38 V HN 1.068 nan 8.190 nan 0.000 0.425 39 T N 2.583 117.185 114.554 0.080 0.000 2.905 39 T HA 0.933 5.283 4.350 -0.000 0.000 0.283 39 T C -0.080 174.630 174.700 0.017 0.000 1.031 39 T CA 0.221 62.329 62.100 0.013 0.000 1.002 39 T CB 1.896 70.752 68.868 -0.021 0.000 1.200 39 T HN 1.102 nan 8.240 nan 0.000 0.560 40 G N 0.210 109.011 108.800 0.001 0.000 2.619 40 G HA2 0.602 4.562 3.960 -0.000 0.000 0.305 40 G HA3 0.602 4.562 3.960 -0.000 0.000 0.305 40 G C -2.343 172.557 174.900 -0.001 0.000 1.330 40 G CA -0.685 44.420 45.100 0.008 0.000 0.789 40 G HN 0.697 nan 8.290 nan 0.000 0.487 41 L N 0.897 122.121 121.223 0.003 0.000 2.381 41 L HA 0.674 5.014 4.340 -0.000 0.000 0.274 41 L C -0.205 176.665 176.870 0.001 0.000 0.988 41 L CA -0.629 54.210 54.840 -0.001 0.000 0.824 41 L CB 2.106 44.166 42.059 0.000 0.000 1.263 41 L HN 0.423 nan 8.230 nan 0.000 0.410 42 K N 3.467 123.865 120.400 -0.004 0.000 2.507 42 K HA 0.788 5.107 4.320 -0.000 0.000 0.251 42 K C -1.836 174.761 176.600 -0.006 0.000 0.943 42 K CA -0.487 55.799 56.287 -0.001 0.000 0.794 42 K CB 2.156 34.654 32.500 -0.002 0.000 1.188 42 K HN 0.364 nan 8.250 nan 0.000 0.428 43 V N 0.576 120.489 119.914 -0.002 0.000 2.612 43 V HA 0.647 4.767 4.120 -0.000 0.000 0.301 43 V C -0.903 175.191 176.094 -0.000 0.000 1.059 43 V CA -0.849 61.449 62.300 -0.004 0.000 0.886 43 V CB 1.935 33.756 31.823 -0.003 0.000 1.007 43 V HN 0.704 nan 8.190 nan 0.000 0.426 44 D N 2.115 122.514 120.400 -0.002 0.000 2.609 44 D HA 0.856 5.496 4.640 -0.000 0.000 0.239 44 D C -0.741 175.558 176.300 -0.002 0.000 1.229 44 D CA -0.141 53.859 54.000 0.001 0.000 0.808 44 D CB 2.750 43.553 40.800 0.005 0.000 1.448 44 D HN 1.088 nan 8.370 nan 0.000 0.433 45 A N -0.075 122.745 122.820 0.001 0.000 2.572 45 A HA 0.909 5.228 4.320 -0.000 0.000 0.295 45 A C -0.379 177.206 177.584 0.002 0.000 1.072 45 A CA -0.031 52.006 52.037 -0.001 0.000 0.691 45 A CB 2.259 21.259 19.000 -0.001 0.000 1.291 45 A HN 0.614 nan 8.150 nan 0.000 0.404 46 G N -1.070 107.731 108.800 0.001 0.000 2.772 46 G HA2 0.811 4.771 3.960 -0.000 0.000 0.284 46 G HA3 0.811 4.771 3.960 -0.000 0.000 0.284 46 G C -0.932 173.969 174.900 0.001 0.000 1.217 46 G CA 0.314 45.416 45.100 0.003 0.000 0.831 46 G HN 2.174 nan 8.290 nan 0.000 0.523 47 V N -2.657 117.259 119.914 0.002 0.000 3.120 47 V HA 0.963 5.083 4.120 -0.000 0.000 0.303 47 V C -0.766 175.329 176.094 0.002 0.000 1.238 47 V CA -0.929 61.372 62.300 0.002 0.000 1.008 47 V CB 1.728 33.553 31.823 0.003 0.000 1.064 47 V HN 1.217 nan 8.190 nan 0.000 0.434 48 R N 0.263 120.763 120.500 0.001 0.000 2.810 48 R HA 0.791 5.131 4.340 -0.000 0.000 0.266 48 R C -1.279 175.022 176.300 0.000 0.000 1.061 48 R CA 0.483 56.584 56.100 0.001 0.000 0.943 48 R CB 2.158 32.458 30.300 -0.001 0.000 1.237 48 R HN 1.289 nan 8.270 nan 0.000 0.459 49 D N 0.720 121.120 120.400 0.000 0.000 2.616 49 D HA 0.478 5.118 4.640 -0.000 0.000 0.238 49 D C -0.485 175.815 176.300 -0.000 0.000 1.354 49 D CA -0.079 53.921 54.000 0.000 0.000 0.970 49 D CB 1.373 42.174 40.800 0.001 0.000 1.369 49 D HN 0.872 nan 8.370 nan 0.000 0.585 50 K N -0.253 120.147 120.400 -0.001 0.000 2.548 50 K HA 0.504 4.824 4.320 -0.000 0.000 0.261 50 K C 0.880 177.480 176.600 -0.001 0.000 1.031 50 K CA 1.697 57.983 56.287 -0.001 0.000 1.090 50 K CB -1.170 31.329 32.500 -0.001 0.000 0.758 50 K HN 2.628 nan 8.250 nan 0.000 0.454 64 R N 1.406 121.899 120.500 -0.012 0.000 2.341 64 R HA 0.169 4.509 4.340 -0.000 0.000 0.213 64 R C 1.462 177.759 176.300 -0.004 0.000 1.082 64 R CA 1.027 57.126 56.100 -0.002 0.000 1.017 64 R CB -0.076 30.225 30.300 0.002 0.000 0.860 64 R HN 0.206 nan 8.270 nan 0.000 0.473 65 A N 1.559 124.370 122.820 -0.015 0.000 1.864 65 A HA -0.082 4.238 4.320 -0.000 0.000 0.213 65 A C 1.841 179.412 177.584 -0.021 0.000 1.266 65 A CA 0.448 52.476 52.037 -0.015 0.000 0.612 65 A CB -0.379 18.609 19.000 -0.020 0.000 0.940 65 A HN 0.190 nan 8.150 nan 0.000 0.463 66 E N -0.194 119.979 120.200 -0.044 0.000 2.132 66 E HA -0.279 4.071 4.350 -0.000 0.000 0.218 66 E C 1.995 178.548 176.600 -0.078 0.000 1.058 66 E CA 2.412 58.765 56.400 -0.079 0.000 0.882 66 E CB -0.680 28.944 29.700 -0.126 0.000 0.774 66 E HN 0.787 nan 8.360 nan 0.000 0.467 67 T N -0.845 113.675 114.554 -0.057 0.000 3.139 67 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 67 T C 0.702 175.464 174.700 0.103 0.000 1.164 67 T CA 0.641 62.769 62.100 0.047 0.000 1.075 67 T CB 0.047 68.962 68.868 0.079 0.000 0.904 67 T HN -0.123 nan 8.240 nan 0.000 0.540 68 K N 0.635 121.067 120.400 0.053 0.000 2.098 68 K HA 0.461 4.781 4.320 -0.000 0.000 0.258 68 K C 0.756 177.390 176.600 0.057 0.000 0.973 68 K CA -0.445 55.875 56.287 0.054 0.000 0.898 68 K CB 0.689 33.208 32.500 0.031 0.000 1.057 68 K HN -0.007 nan 8.250 nan 0.000 0.447 69 N N 0.117 118.850 118.700 0.055 0.000 1.758 69 N HA -0.324 4.415 4.740 -0.000 0.000 0.152 69 N C -0.966 174.587 175.510 0.072 0.000 0.558 69 N CA 2.197 55.277 53.050 0.050 0.000 1.229 69 N CB -1.327 37.181 38.487 0.035 0.000 1.337 69 N HN 0.674 nan 8.380 nan 0.000 0.432 70 A N 0.254 123.114 122.820 0.066 0.000 2.396 70 A HA 0.360 4.680 4.320 -0.000 0.000 0.279 70 A C -0.599 177.062 177.584 0.128 0.000 1.165 70 A CA -0.066 52.023 52.037 0.086 0.000 0.824 70 A CB -0.439 18.594 19.000 0.055 0.000 1.100 70 A HN 0.459 nan 8.150 nan 0.000 0.516 71 Y N 3.985 124.294 120.300 0.015 0.000 2.393 71 Y HA 0.439 4.989 4.550 -0.000 0.000 0.338 71 Y C 0.553 176.458 175.900 0.008 0.000 1.029 71 Y CA -0.344 57.762 58.100 0.011 0.000 1.239 71 Y CB 0.576 39.045 38.460 0.016 0.000 1.170 71 Y HN 0.640 nan 8.280 nan 0.000 0.515 72 I N 4.449 124.866 120.570 -0.253 0.000 3.064 72 I HA 0.544 4.714 4.170 -0.000 0.000 0.340 72 I C 0.529 176.334 176.117 -0.521 0.000 1.405 72 I CA -0.572 60.588 61.300 -0.233 0.000 0.912 72 I CB 0.037 37.961 38.000 -0.127 0.000 1.993 72 I HN 0.681 nan 8.210 nan 0.000 0.547 73 G N 0.832 108.851 108.800 -1.301 0.000 2.507 73 G HA2 0.323 4.283 3.960 -0.000 0.000 0.271 73 G HA3 0.323 4.283 3.960 -0.000 0.000 0.271 73 G C 0.203 174.784 174.900 -0.533 0.000 1.189 73 G CA -0.208 44.124 45.100 -1.279 0.000 0.859 73 G HN 0.605 nan 8.290 nan 0.000 0.542 74 Q N -1.753 117.877 119.800 -0.283 0.000 2.475 74 Q HA -0.205 4.135 4.340 -0.000 0.000 0.280 74 Q C -0.346 175.579 176.000 -0.126 0.000 1.234 74 Q CA 0.378 56.103 55.803 -0.131 0.000 0.873 74 Q CB -1.228 27.481 28.738 -0.048 0.000 1.256 74 Q HN 0.355 nan 8.270 nan 0.000 0.475 75 I N 0.777 121.263 120.570 -0.139 0.000 2.577 75 I HA 0.193 4.363 4.170 -0.000 0.000 0.305 75 I C 0.289 176.360 176.117 -0.076 0.000 0.986 75 I CA -0.499 60.738 61.300 -0.105 0.000 1.189 75 I CB 1.531 39.460 38.000 -0.118 0.000 1.355 75 I HN -0.016 nan 8.210 nan 0.000 0.476 76 N N 6.076 124.742 118.700 -0.056 0.000 2.437 76 N HA 0.378 5.118 4.740 -0.000 0.000 0.243 76 N C -0.531 174.955 175.510 -0.039 0.000 1.041 76 N CA -0.160 52.864 53.050 -0.043 0.000 0.940 76 N CB 0.574 39.041 38.487 -0.033 0.000 1.133 76 N HN 0.500 nan 8.380 nan 0.000 0.506 77 M N 0.974 120.550 119.600 -0.041 0.000 2.235 77 M HA 0.220 4.700 4.480 -0.000 0.000 0.351 77 M C -0.347 175.936 176.300 -0.028 0.000 1.178 77 M CA 0.292 55.570 55.300 -0.037 0.000 1.143 77 M CB 0.668 33.243 32.600 -0.041 0.000 1.530 77 M HN 0.305 nan 8.290 nan 0.000 0.461 78 T N 2.548 117.088 114.554 -0.023 0.000 2.847 78 T HA 0.309 4.658 4.350 -0.000 0.000 0.291 78 T C -0.529 174.160 174.700 -0.019 0.000 0.998 78 T CA -0.595 61.495 62.100 -0.018 0.000 0.967 78 T CB 1.159 70.020 68.868 -0.012 0.000 0.954 78 T HN 0.588 nan 8.240 nan 0.000 0.441 79 T N 3.246 117.789 114.554 -0.018 0.000 2.869 79 T HA 0.607 4.957 4.350 -0.000 0.000 0.295 79 T C 0.089 174.780 174.700 -0.016 0.000 0.987 79 T CA -0.514 61.574 62.100 -0.020 0.000 1.109 79 T CB 0.795 69.652 68.868 -0.018 0.000 0.932 79 T HN 0.730 nan 8.240 nan 0.000 0.518 80 A N 2.693 125.501 122.820 -0.021 0.000 2.371 80 A HA 0.797 5.117 4.320 -0.000 0.000 0.311 80 A C 0.090 177.662 177.584 -0.020 0.000 1.068 80 A CA -0.767 51.260 52.037 -0.018 0.000 0.744 80 A CB 1.239 20.223 19.000 -0.026 0.000 1.239 80 A HN 0.875 nan 8.150 nan 0.000 0.435 81 S N 0.000 115.692 115.700 -0.013 0.000 0.000 81 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 81 S CA 0.000 58.192 58.200 -0.013 0.000 0.000 81 S CB 0.000 63.194 63.200 -0.010 0.000 0.000 81 S HN 0.000 nan 8.310 nan 0.000 0.000