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 3ohk_1_1 DATA FIRST_RESID 8 DATA SEQUENCE SGKRPIVANS IQRRGKAKRE GGVGKKTTGI SKRRQYPNLQ KVRVRVAGQE DATA SEQUENCE ITFRVAASHI PKVYELVERA KGLKLEGLSP KEIKKELLK 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.599 174.600 -0.002 0.000 1.055 8 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 8 S CB 0.000 63.209 63.200 0.014 0.000 0.593 9 G N 2.368 111.158 108.800 -0.017 0.000 2.825 9 G HA2 0.478 4.438 3.960 0.000 0.000 0.100 9 G HA3 0.478 4.438 3.960 0.000 0.000 0.100 9 G C -0.376 174.508 174.900 -0.027 0.000 1.195 9 G CA 0.784 45.875 45.100 -0.015 0.000 1.317 9 G HN 0.525 nan 8.290 nan 0.000 0.632 10 K N -3.147 117.236 120.400 -0.028 0.000 2.179 10 K HA -0.089 4.231 4.320 0.000 0.000 0.220 10 K C 1.301 177.877 176.600 -0.040 0.000 2.434 10 K CA 0.692 56.947 56.287 -0.053 0.000 1.317 10 K CB -0.556 31.910 32.500 -0.057 0.000 2.670 10 K HN 0.873 nan 8.250 nan 0.000 0.316 11 R N -0.112 120.389 120.500 0.002 0.000 3.491 11 R HA -0.157 4.183 4.340 0.000 0.000 0.157 11 R C -1.535 174.807 176.300 0.070 0.000 0.742 11 R CA 2.123 58.259 56.100 0.061 0.000 1.221 11 R CB -2.947 27.432 30.300 0.132 0.000 0.800 11 R HN 0.403 nan 8.270 nan 0.000 0.628 12 P HA 0.030 nan 4.420 nan 0.000 0.218 12 P C 1.653 178.970 177.300 0.029 0.000 1.148 12 P CA 1.636 64.774 63.100 0.064 0.000 0.822 12 P CB -0.014 31.744 31.700 0.097 0.000 0.784 13 I N -3.219 117.302 120.570 -0.083 0.000 3.649 13 I HA 0.200 4.370 4.170 0.000 0.000 0.234 13 I C 0.069 176.129 176.117 -0.095 0.000 1.053 13 I CA 0.312 61.507 61.300 -0.174 0.000 1.538 13 I CB 0.657 38.321 38.000 -0.560 0.000 1.445 13 I HN -0.286 nan 8.210 nan 0.000 0.464 14 V N 0.077 119.929 119.914 -0.103 0.000 2.475 14 V HA 0.264 4.384 4.120 0.000 0.000 0.290 14 V C -0.555 175.490 176.094 -0.082 0.000 1.795 14 V CA -0.484 61.773 62.300 -0.073 0.000 0.802 14 V CB 0.485 32.276 31.823 -0.053 0.000 1.314 14 V HN 0.761 nan 8.190 nan 0.000 0.350 15 A N 3.425 126.206 122.820 -0.065 0.000 2.275 15 A HA 0.832 5.152 4.320 0.000 0.000 0.282 15 A C 0.080 177.606 177.584 -0.097 0.000 1.275 15 A CA 0.325 52.318 52.037 -0.073 0.000 0.842 15 A CB 0.205 19.171 19.000 -0.055 0.000 1.280 15 A HN 1.380 nan 8.150 nan 0.000 0.508 16 N N -0.609 118.010 118.700 -0.135 0.000 2.430 16 N HA 0.493 5.233 4.740 0.000 0.000 0.298 16 N C -0.570 174.790 175.510 -0.249 0.000 1.130 16 N CA 0.131 53.061 53.050 -0.201 0.000 0.894 16 N CB 1.602 39.917 38.487 -0.287 0.000 1.209 16 N HN 0.689 nan 8.380 nan 0.000 0.503 17 S N -0.198 115.366 115.700 -0.228 0.000 2.766 17 S HA 0.673 5.143 4.470 0.000 0.000 0.307 17 S C -0.365 174.151 174.600 -0.139 0.000 1.121 17 S CA -0.786 57.326 58.200 -0.147 0.000 0.980 17 S CB 0.635 63.785 63.200 -0.083 0.000 1.159 17 S HN 0.411 nan 8.310 nan 0.000 0.546 18 I N 1.549 122.097 120.570 -0.038 0.000 2.328 18 I HA 0.400 4.570 4.170 0.000 0.000 0.287 18 I C 0.033 176.164 176.117 0.024 0.000 1.012 18 I CA 0.031 61.350 61.300 0.032 0.000 1.195 18 I CB 1.149 39.192 38.000 0.072 0.000 1.350 18 I HN 0.658 nan 8.210 nan 0.000 0.464 19 Q N 5.147 124.966 119.800 0.032 0.000 2.257 19 Q HA 0.604 4.944 4.340 0.000 0.000 0.262 19 Q C -0.352 175.668 176.000 0.033 0.000 0.997 19 Q CA -1.114 54.703 55.803 0.023 0.000 0.873 19 Q CB 1.930 30.677 28.738 0.014 0.000 1.312 19 Q HN 0.335 nan 8.270 nan 0.000 0.450 20 R N 0.961 121.475 120.500 0.024 0.000 2.528 20 R HA 0.293 4.633 4.340 0.000 0.000 0.271 20 R C 0.809 177.122 176.300 0.021 0.000 1.056 20 R CA -0.427 55.687 56.100 0.023 0.000 1.117 20 R CB 0.587 30.897 30.300 0.016 0.000 1.085 20 R HN 0.554 nan 8.270 nan 0.000 0.530 21 R N 0.662 121.174 120.500 0.019 0.000 2.055 21 R HA 0.058 4.398 4.340 0.000 0.000 0.221 21 R C -0.053 176.254 176.300 0.012 0.000 1.154 21 R CA 1.301 57.411 56.100 0.016 0.000 0.975 21 R CB -0.626 29.684 30.300 0.016 0.000 0.869 21 R HN 0.981 nan 8.270 nan 0.000 0.437 22 G N 3.597 112.404 108.800 0.010 0.000 2.540 22 G HA2 -0.190 3.770 3.960 0.000 0.000 0.260 22 G HA3 -0.190 3.770 3.960 0.000 0.000 0.260 22 G C -0.698 174.206 174.900 0.007 0.000 0.993 22 G CA -0.028 45.077 45.100 0.008 0.000 1.327 22 G HN 0.108 nan 8.290 nan 0.000 0.485 23 K N 0.944 121.348 120.400 0.007 0.000 2.244 23 K HA 0.565 4.885 4.320 0.000 0.000 0.263 23 K C 0.579 177.182 176.600 0.005 0.000 1.103 23 K CA 0.220 56.510 56.287 0.006 0.000 0.966 23 K CB 1.299 33.803 32.500 0.006 0.000 1.429 23 K HN 0.925 nan 8.250 nan 0.000 0.434 24 A N 3.856 126.679 122.820 0.005 0.000 2.276 24 A HA 0.290 4.610 4.320 0.000 0.000 0.300 24 A C 0.231 177.817 177.584 0.004 0.000 1.235 24 A CA -0.533 51.507 52.037 0.004 0.000 0.867 24 A CB 0.397 19.400 19.000 0.004 0.000 1.137 24 A HN 0.631 nan 8.150 nan 0.000 0.527 25 K N 2.441 122.843 120.400 0.003 0.000 2.208 25 K HA 0.839 5.159 4.320 0.000 0.000 0.247 25 K C -0.726 175.876 176.600 0.003 0.000 0.953 25 K CA -0.632 55.657 56.287 0.003 0.000 0.837 25 K CB 1.444 33.946 32.500 0.003 0.000 1.131 25 K HN 0.979 nan 8.250 nan 0.000 0.431 26 R N 0.517 121.018 120.500 0.002 0.000 3.966 26 R HA 0.000 4.340 4.340 0.000 0.000 0.253 26 R C -0.663 175.638 176.300 0.002 0.000 0.919 26 R CA -0.374 55.727 56.100 0.002 0.000 0.828 26 R CB -1.008 29.293 30.300 0.002 0.000 1.390 26 R HN 0.674 nan 8.270 nan 0.000 0.524 27 E N 0.089 120.290 120.200 0.002 0.000 1.987 27 E HA 0.273 4.623 4.350 0.000 0.000 0.200 27 E C 1.138 177.739 176.600 0.002 0.000 0.990 27 E CA 2.161 58.562 56.400 0.002 0.000 0.859 27 E CB -0.247 29.454 29.700 0.002 0.000 0.805 27 E HN 0.877 nan 8.360 nan 0.000 0.499 28 G N -3.196 105.605 108.800 0.002 0.000 4.589 28 G HA2 0.238 4.198 3.960 0.000 0.000 0.218 28 G HA3 0.238 4.198 3.960 0.000 0.000 0.218 28 G C 0.876 175.777 174.900 0.002 0.000 0.678 28 G CA 0.246 45.347 45.100 0.002 0.000 0.859 28 G HN 0.685 nan 8.290 nan 0.000 0.650 29 G N -0.761 108.040 108.800 0.002 0.000 2.212 29 G HA2 -0.165 3.795 3.960 0.000 0.000 0.266 29 G HA3 -0.165 3.795 3.960 0.000 0.000 0.266 29 G C 0.365 175.266 174.900 0.001 0.000 0.978 29 G CA 0.762 45.863 45.100 0.002 0.000 0.632 29 G HN 1.392 nan 8.290 nan 0.000 0.537 30 V N 0.931 120.846 119.914 0.001 0.000 2.266 30 V HA 0.679 4.799 4.120 0.000 0.000 0.266 30 V C 0.967 177.061 176.094 0.001 0.000 1.036 30 V CA 0.815 63.116 62.300 0.001 0.000 0.828 30 V CB 0.155 31.979 31.823 0.001 0.000 1.081 30 V HN 1.862 nan 8.190 nan 0.000 0.449 31 G N 4.916 113.717 108.800 0.001 0.000 2.039 31 G HA2 -0.062 3.898 3.960 0.000 0.000 0.207 31 G HA3 -0.062 3.898 3.960 0.000 0.000 0.207 31 G C -0.288 174.613 174.900 0.001 0.000 1.133 31 G CA -0.254 44.847 45.100 0.001 0.000 1.296 31 G HN 0.458 nan 8.290 nan 0.000 0.459 32 K N 0.492 120.893 120.400 0.001 0.000 2.283 32 K HA 0.534 4.854 4.320 0.000 0.000 0.257 32 K C 0.164 176.765 176.600 0.001 0.000 1.066 32 K CA -0.461 55.827 56.287 0.001 0.000 0.891 32 K CB 1.998 34.499 32.500 0.001 0.000 1.438 32 K HN 0.793 nan 8.250 nan 0.000 0.464 33 K N 0.111 120.512 120.400 0.001 0.000 2.213 33 K HA 0.107 4.427 4.320 0.000 0.000 0.243 33 K C -0.139 176.462 176.600 0.002 0.000 1.085 33 K CA -0.006 56.282 56.287 0.002 0.000 0.818 33 K CB 0.166 32.667 32.500 0.002 0.000 1.106 33 K HN 0.606 nan 8.250 nan 0.000 0.520 34 T N -1.190 113.365 114.554 0.002 0.000 3.041 34 T HA 0.378 4.728 4.350 0.000 0.000 0.321 34 T C -1.423 173.278 174.700 0.002 0.000 1.184 34 T CA -0.440 61.661 62.100 0.002 0.000 1.050 34 T CB 1.417 70.287 68.868 0.002 0.000 1.159 34 T HN 0.928 nan 8.240 nan 0.000 0.469 35 T N 0.621 115.176 114.554 0.003 0.000 2.921 35 T HA 0.717 5.067 4.350 0.000 0.000 0.297 35 T C 0.487 175.188 174.700 0.003 0.000 1.013 35 T CA -0.429 61.673 62.100 0.003 0.000 0.990 35 T CB 1.322 70.192 68.868 0.002 0.000 1.023 35 T HN 1.135 nan 8.240 nan 0.000 0.447 36 G N 2.809 111.611 108.800 0.003 0.000 2.356 36 G HA2 0.438 4.398 3.960 0.000 0.000 0.273 36 G HA3 0.438 4.398 3.960 0.000 0.000 0.273 36 G C 0.580 175.483 174.900 0.004 0.000 1.213 36 G CA -0.569 44.533 45.100 0.004 0.000 0.955 36 G HN 0.735 nan 8.290 nan 0.000 0.454 37 I N 1.179 121.751 120.570 0.004 0.000 3.462 37 I HA 0.190 4.360 4.170 0.000 0.000 0.290 37 I C 0.930 177.049 176.117 0.004 0.000 1.236 37 I CA 0.676 61.978 61.300 0.003 0.000 1.418 37 I CB 0.149 38.151 38.000 0.003 0.000 1.102 37 I HN 0.464 nan 8.210 nan 0.000 0.441 38 S N 0.404 116.106 115.700 0.004 0.000 2.565 38 S HA 0.431 4.901 4.470 0.000 0.000 0.274 38 S C -1.446 173.158 174.600 0.006 0.000 1.144 38 S CA -0.770 57.432 58.200 0.005 0.000 0.849 38 S CB 1.151 64.354 63.200 0.005 0.000 1.103 38 S HN 0.111 nan 8.310 nan 0.000 0.455 39 K N 2.582 122.986 120.400 0.007 0.000 2.345 39 K HA 0.586 4.906 4.320 0.000 0.000 0.255 39 K C -0.172 176.434 176.600 0.009 0.000 0.934 39 K CA -1.039 55.253 56.287 0.008 0.000 0.801 39 K CB 2.007 34.512 32.500 0.008 0.000 1.137 39 K HN 0.503 nan 8.250 nan 0.000 0.424 40 R N 1.250 121.757 120.500 0.012 0.000 3.236 40 R HA 0.467 4.807 4.340 0.000 0.000 0.234 40 R C -0.908 175.404 176.300 0.019 0.000 1.541 40 R CA -0.827 55.281 56.100 0.013 0.000 1.038 40 R CB 1.415 31.721 30.300 0.012 0.000 1.587 40 R HN 0.453 nan 8.270 nan 0.000 0.515 41 R N 1.748 122.261 120.500 0.023 0.000 2.435 41 R HA 0.288 4.628 4.340 0.000 0.000 0.308 41 R C -0.620 175.713 176.300 0.055 0.000 0.975 41 R CA -0.501 55.621 56.100 0.037 0.000 0.867 41 R CB 1.632 31.951 30.300 0.031 0.000 1.171 41 R HN 0.532 nan 8.270 nan 0.000 0.470 42 Q N 1.639 121.482 119.800 0.072 0.000 2.205 42 Q HA 0.301 4.641 4.340 0.000 0.000 0.249 42 Q C -1.198 174.907 176.000 0.175 0.000 0.948 42 Q CA -0.600 55.261 55.803 0.096 0.000 0.895 42 Q CB 1.801 30.576 28.738 0.061 0.000 1.249 42 Q HN 0.481 nan 8.270 nan 0.000 0.458 43 Y N 3.557 123.857 120.300 -0.001 0.000 2.402 43 Y HA 0.342 4.892 4.550 0.000 0.000 0.325 43 Y C -2.331 173.568 175.900 -0.001 0.000 1.009 43 Y CA -2.359 55.741 58.100 -0.001 0.000 1.278 43 Y CB 1.431 39.890 38.460 -0.001 0.000 1.105 43 Y HN 0.333 nan 8.280 nan 0.000 0.476 44 P HA 0.183 nan 4.420 nan 0.000 0.291 44 P C -0.805 176.397 177.300 -0.164 0.000 1.340 44 P CA -0.106 62.948 63.100 -0.077 0.000 0.799 44 P CB 0.914 32.580 31.700 -0.057 0.000 0.917 45 N N 3.014 121.645 118.700 -0.115 0.000 2.529 45 N HA 0.169 4.909 4.740 0.000 0.000 0.278 45 N C 0.155 175.611 175.510 -0.089 0.000 1.146 45 N CA -0.398 52.575 53.050 -0.128 0.000 0.980 45 N CB 0.764 39.222 38.487 -0.049 0.000 1.124 45 N HN 0.246 nan 8.380 nan 0.000 0.458 46 L N 1.501 122.665 121.223 -0.097 0.000 2.525 46 L HA -0.002 4.338 4.340 0.000 0.000 0.278 46 L C 1.403 178.245 176.870 -0.046 0.000 1.218 46 L CA 0.499 55.295 54.840 -0.073 0.000 0.878 46 L CB -0.141 41.869 42.059 -0.082 0.000 1.127 46 L HN 0.286 nan 8.230 nan 0.000 0.492 47 Q N 2.884 122.665 119.800 -0.033 0.000 2.580 47 Q HA -0.061 4.279 4.340 0.000 0.000 0.232 47 Q C 0.497 176.492 176.000 -0.009 0.000 1.326 47 Q CA 0.179 55.974 55.803 -0.014 0.000 0.887 47 Q CB 0.226 28.962 28.738 -0.003 0.000 1.617 47 Q HN 0.523 nan 8.270 nan 0.000 0.554 48 K N 1.083 121.479 120.400 -0.008 0.000 2.353 48 K HA 0.150 4.470 4.320 0.000 0.000 0.191 48 K C -0.172 176.433 176.600 0.009 0.000 1.102 48 K CA 0.104 56.389 56.287 -0.004 0.000 1.131 48 K CB -0.177 32.322 32.500 -0.001 0.000 1.566 48 K HN 0.294 nan 8.250 nan 0.000 0.490 49 V N -0.451 119.472 119.914 0.015 0.000 3.337 49 V HA -0.175 3.945 4.120 0.000 0.000 0.480 49 V C -0.406 175.705 176.094 0.029 0.000 0.682 49 V CA 0.361 62.674 62.300 0.022 0.000 2.024 49 V CB -0.394 31.444 31.823 0.025 0.000 2.475 49 V HN 0.670 nan 8.190 nan 0.000 0.501 50 R N 2.800 123.319 120.500 0.033 0.000 2.404 50 R HA 0.745 5.085 4.340 0.000 0.000 0.291 50 R C -0.904 175.424 176.300 0.048 0.000 1.025 50 R CA -0.509 55.615 56.100 0.041 0.000 0.991 50 R CB 1.632 31.953 30.300 0.034 0.000 1.053 50 R HN 0.588 nan 8.270 nan 0.000 0.479 51 V N 5.266 125.216 119.914 0.061 0.000 2.409 51 V HA 0.396 4.516 4.120 0.000 0.000 0.290 51 V C -0.361 175.779 176.094 0.077 0.000 1.017 51 V CA -0.830 61.496 62.300 0.043 0.000 0.841 51 V CB 1.543 33.337 31.823 -0.049 0.000 1.003 51 V HN 0.782 nan 8.190 nan 0.000 0.426 52 R N 2.925 123.464 120.500 0.064 0.000 2.297 52 R HA 0.812 5.152 4.340 0.000 0.000 0.308 52 R C -0.730 175.615 176.300 0.075 0.000 1.029 52 R CA -0.362 55.780 56.100 0.070 0.000 0.929 52 R CB 2.058 32.392 30.300 0.056 0.000 1.046 52 R HN 0.499 nan 8.270 nan 0.000 0.461 53 V N 0.824 120.790 119.914 0.086 0.000 3.182 53 V HA 0.764 4.884 4.120 0.000 0.000 0.308 53 V C -1.368 174.778 176.094 0.085 0.000 1.240 53 V CA -0.697 61.656 62.300 0.089 0.000 1.063 53 V CB 2.448 34.304 31.823 0.056 0.000 1.076 53 V HN 0.817 nan 8.190 nan 0.000 0.446 54 A N 1.143 124.014 122.820 0.085 0.000 3.030 54 A HA 0.628 4.948 4.320 0.000 0.000 0.335 54 A C 0.849 178.471 177.584 0.064 0.000 1.089 54 A CA 0.327 52.403 52.037 0.066 0.000 0.807 54 A CB 0.512 19.544 19.000 0.054 0.000 1.099 54 A HN 1.356 nan 8.150 nan 0.000 0.474 55 G N -0.195 108.646 108.800 0.069 0.000 2.422 55 G HA2 0.029 3.989 3.960 0.000 0.000 0.218 55 G HA3 0.029 3.989 3.960 0.000 0.000 0.218 55 G C 1.162 176.085 174.900 0.039 0.000 1.146 55 G CA 1.781 46.915 45.100 0.057 0.000 0.769 55 G HN 0.574 nan 8.290 nan 0.000 0.547 56 Q N -1.510 118.312 119.800 0.035 0.000 1.812 56 Q HA 0.186 4.526 4.340 0.000 0.000 0.150 56 Q C -0.449 175.566 176.000 0.025 0.000 0.480 56 Q CA 0.218 56.036 55.803 0.025 0.000 0.762 56 Q CB 0.715 29.461 28.738 0.013 0.000 0.920 56 Q HN 0.209 nan 8.270 nan 0.000 0.287 57 E N 0.986 121.196 120.200 0.015 0.000 3.666 57 E HA 0.373 4.723 4.350 0.000 0.000 0.230 57 E C -0.685 175.915 176.600 0.000 0.000 1.235 57 E CA 0.005 56.413 56.400 0.013 0.000 1.096 57 E CB 1.025 30.729 29.700 0.006 0.000 1.287 57 E HN 0.372 nan 8.360 nan 0.000 0.406 58 I N 0.705 121.283 120.570 0.013 0.000 2.406 58 I HA 0.311 4.481 4.170 0.000 0.000 0.290 58 I C -0.007 176.112 176.117 0.004 0.000 0.999 58 I CA -0.643 60.642 61.300 -0.026 0.000 1.124 58 I CB 2.083 40.064 38.000 -0.032 0.000 1.289 58 I HN -0.128 nan 8.210 nan 0.000 0.441 59 T N 6.139 120.652 114.554 -0.070 0.000 2.756 59 T HA 0.510 4.860 4.350 0.000 0.000 0.290 59 T C -0.400 174.236 174.700 -0.107 0.000 0.985 59 T CA -0.239 61.852 62.100 -0.015 0.000 0.955 59 T CB 0.311 69.168 68.868 -0.019 0.000 0.930 59 T HN 0.103 nan 8.240 nan 0.000 0.451 60 F N 1.871 121.788 119.950 -0.055 0.000 2.378 60 F HA 0.532 5.059 4.527 0.000 0.000 0.325 60 F C 1.117 176.891 175.800 -0.042 0.000 1.097 60 F CA -1.185 56.784 58.000 -0.053 0.000 1.079 60 F CB 0.965 39.922 39.000 -0.072 0.000 1.240 60 F HN 0.239 nan 8.300 nan 0.000 0.519 61 R N 1.859 122.447 120.500 0.146 0.000 2.332 61 R HA 0.586 4.926 4.340 0.000 0.000 0.306 61 R C -1.645 174.698 176.300 0.071 0.000 1.117 61 R CA -0.252 55.892 56.100 0.074 0.000 1.108 61 R CB 0.863 31.180 30.300 0.028 0.000 1.126 61 R HN 0.583 nan 8.270 nan 0.000 0.548 62 V N 2.041 121.992 119.914 0.062 0.000 2.815 62 V HA 0.549 4.669 4.120 0.000 0.000 0.314 62 V C -0.131 175.964 176.094 0.002 0.000 1.064 62 V CA -0.672 61.646 62.300 0.031 0.000 0.952 62 V CB 1.991 33.828 31.823 0.022 0.000 1.020 62 V HN 0.772 nan 8.190 nan 0.000 0.439 63 A N 4.808 127.605 122.820 -0.039 0.000 3.026 63 A HA 0.568 4.888 4.320 0.000 0.000 0.272 63 A C 0.954 178.539 177.584 0.003 0.000 1.782 63 A CA 0.317 52.322 52.037 -0.054 0.000 1.451 63 A CB -1.043 17.867 19.000 -0.151 0.000 1.081 63 A HN 1.660 nan 8.150 nan 0.000 0.611 64 A N 1.620 124.454 122.820 0.024 0.000 2.453 64 A HA 0.277 4.597 4.320 0.000 0.000 0.293 64 A C 1.316 178.939 177.584 0.065 0.000 1.022 64 A CA 1.266 53.331 52.037 0.046 0.000 1.078 64 A CB -0.746 18.276 19.000 0.037 0.000 0.846 64 A HN 2.257 nan 8.150 nan 0.000 0.473 65 S N 0.985 116.748 115.700 0.105 0.000 4.661 65 S HA -0.064 4.406 4.470 0.000 0.000 0.046 65 S C 0.390 175.142 174.600 0.253 0.000 0.866 65 S CA 0.543 58.827 58.200 0.141 0.000 0.920 65 S CB -1.271 62.015 63.200 0.144 0.000 0.374 65 S HN 0.931 nan 8.310 nan 0.000 0.801 66 H N 0.573 119.637 119.070 -0.010 0.000 3.230 66 H HA 0.313 4.869 4.556 0.000 0.000 0.259 66 H C 1.425 176.730 175.328 -0.039 0.000 1.195 66 H CA 0.328 56.362 56.048 -0.023 0.000 1.112 66 H CB 0.373 30.117 29.762 -0.031 0.000 1.638 66 H HN 0.371 nan 8.280 nan 0.000 0.624 67 I N 2.232 122.855 120.570 0.088 0.000 2.103 67 I HA -0.276 3.894 4.170 0.000 0.000 0.241 67 I C -0.518 175.635 176.117 0.060 0.000 1.036 67 I CA 1.565 62.891 61.300 0.045 0.000 1.300 67 I CB -2.088 35.970 38.000 0.097 0.000 1.010 67 I HN 0.207 nan 8.210 nan 0.000 0.406 68 P HA -0.262 nan 4.420 nan 0.000 0.215 68 P C 1.659 178.992 177.300 0.055 0.000 1.163 68 P CA 1.915 65.099 63.100 0.140 0.000 0.894 68 P CB -0.088 31.635 31.700 0.038 0.000 0.791 69 K N -0.033 120.348 120.400 -0.031 0.000 2.127 69 K HA -0.141 4.179 4.320 0.000 0.000 0.208 69 K C 2.038 178.545 176.600 -0.155 0.000 1.047 69 K CA 1.221 57.466 56.287 -0.071 0.000 0.927 69 K CB -1.274 31.192 32.500 -0.057 0.000 0.716 69 K HN -0.078 nan 8.250 nan 0.000 0.450 70 V N 0.005 119.752 119.914 -0.279 0.000 2.231 70 V HA -0.319 3.801 4.120 0.000 0.000 0.248 70 V C 1.857 177.675 176.094 -0.460 0.000 1.054 70 V CA 2.187 64.121 62.300 -0.610 0.000 1.015 70 V CB -0.667 30.650 31.823 -0.844 0.000 0.638 70 V HN 0.313 nan 8.190 nan 0.000 0.444 71 Y N 0.357 120.550 120.300 -0.179 0.000 2.128 71 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 71 Y C 2.705 178.554 175.900 -0.086 0.000 1.154 71 Y CA 2.037 60.072 58.100 -0.109 0.000 1.149 71 Y CB -0.383 38.033 38.460 -0.073 0.000 0.976 71 Y HN 0.308 nan 8.280 nan 0.000 0.505 72 E N 0.611 120.849 120.200 0.063 0.000 2.171 72 E HA -0.235 4.115 4.350 0.000 0.000 0.197 72 E C 1.917 178.513 176.600 -0.006 0.000 0.997 72 E CA 1.217 57.629 56.400 0.019 0.000 0.810 72 E CB -0.277 29.421 29.700 -0.003 0.000 0.738 72 E HN 0.520 nan 8.360 nan 0.000 0.467 73 L N 0.052 121.243 121.223 -0.052 0.000 2.027 73 L HA -0.163 4.177 4.340 0.000 0.000 0.206 73 L C 2.612 179.479 176.870 -0.005 0.000 1.074 73 L CA 0.814 55.628 54.840 -0.043 0.000 0.745 73 L CB -0.531 41.465 42.059 -0.104 0.000 0.898 73 L HN 0.105 nan 8.230 nan 0.000 0.433 74 V N 0.064 119.970 119.914 -0.013 0.000 2.317 74 V HA -0.294 3.826 4.120 0.000 0.000 0.251 74 V C 1.473 177.594 176.094 0.046 0.000 1.065 74 V CA 1.624 63.947 62.300 0.038 0.000 1.049 74 V CB -0.507 31.359 31.823 0.072 0.000 0.651 74 V HN 0.451 nan 8.190 nan 0.000 0.450 75 E N 0.937 121.164 120.200 0.044 0.000 2.545 75 E HA 0.069 4.419 4.350 0.000 0.000 0.271 75 E C -0.290 176.324 176.600 0.024 0.000 1.508 75 E CA -0.112 56.309 56.400 0.034 0.000 1.774 75 E CB -0.021 29.699 29.700 0.032 0.000 1.460 75 E HN 0.374 nan 8.360 nan 0.000 0.449 76 R N 0.556 121.072 120.500 0.026 0.000 2.468 76 R HA 0.325 4.665 4.340 0.000 0.000 0.302 76 R C -0.690 175.625 176.300 0.026 0.000 1.041 76 R CA -0.656 55.458 56.100 0.023 0.000 0.899 76 R CB 1.361 31.674 30.300 0.022 0.000 1.167 76 R HN 0.024 nan 8.270 nan 0.000 0.483 77 A N 3.342 126.175 122.820 0.022 0.000 3.015 77 A HA 0.228 4.548 4.320 0.000 0.000 0.293 77 A C 0.398 177.993 177.584 0.018 0.000 1.572 77 A CA -0.424 51.626 52.037 0.021 0.000 1.274 77 A CB -0.059 18.952 19.000 0.019 0.000 1.156 77 A HN 0.506 nan 8.150 nan 0.000 0.562 78 K N 1.447 121.859 120.400 0.020 0.000 2.504 78 K HA 0.223 4.543 4.320 0.000 0.000 0.199 78 K C 0.942 177.551 176.600 0.015 0.000 1.028 78 K CA 0.428 56.725 56.287 0.017 0.000 1.164 78 K CB 0.257 32.768 32.500 0.019 0.000 0.877 78 K HN 0.865 nan 8.250 nan 0.000 0.508 79 G N 2.013 110.822 108.800 0.016 0.000 2.318 79 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 79 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 79 G C -0.483 174.424 174.900 0.012 0.000 0.329 79 G CA 0.257 45.366 45.100 0.014 0.000 1.034 79 G HN 0.304 nan 8.290 nan 0.000 0.438 80 L N 2.048 123.279 121.223 0.013 0.000 2.596 80 L HA 0.294 4.635 4.340 0.000 0.000 0.265 80 L C 0.822 177.698 176.870 0.010 0.000 0.962 80 L CA -1.060 53.786 54.840 0.010 0.000 0.891 80 L CB 1.490 43.555 42.059 0.010 0.000 1.248 80 L HN 0.476 nan 8.230 nan 0.000 0.410 81 K N 0.935 121.339 120.400 0.008 0.000 2.558 81 K HA 0.105 4.425 4.320 0.000 0.000 0.276 81 K C 0.195 176.798 176.600 0.004 0.000 1.098 81 K CA -0.476 55.815 56.287 0.007 0.000 0.881 81 K CB 0.201 32.705 32.500 0.005 0.000 1.074 81 K HN 0.212 nan 8.250 nan 0.000 0.487 82 L N 0.644 121.869 121.223 0.003 0.000 2.477 82 L HA -0.176 4.164 4.340 0.000 0.000 0.289 82 L C 0.807 177.675 176.870 -0.003 0.000 1.279 82 L CA 1.487 56.328 54.840 0.000 0.000 0.825 82 L CB 0.163 42.221 42.059 -0.001 0.000 1.085 82 L HN 0.845 nan 8.230 nan 0.000 0.548 83 E N -0.586 119.610 120.200 -0.007 0.000 1.741 83 E HA 0.157 4.507 4.350 0.000 0.000 0.200 83 E C 0.766 177.356 176.600 -0.017 0.000 0.960 83 E CA 1.101 57.494 56.400 -0.011 0.000 1.186 83 E CB -0.666 29.027 29.700 -0.012 0.000 3.975 83 E HN 0.867 nan 8.360 nan 0.000 0.827 84 G N 1.436 110.226 108.800 -0.017 0.000 2.779 84 G HA2 -0.404 3.556 3.960 0.000 0.000 0.230 84 G HA3 -0.404 3.556 3.960 0.000 0.000 0.230 84 G C 0.886 175.764 174.900 -0.037 0.000 1.243 84 G CA 0.886 45.972 45.100 -0.023 0.000 0.769 84 G HN 0.230 nan 8.290 nan 0.000 0.516 85 L N 0.331 121.530 121.223 -0.040 0.000 2.242 85 L HA 0.298 4.638 4.340 0.000 0.000 0.202 85 L C 2.697 179.537 176.870 -0.051 0.000 1.217 85 L CA 1.791 56.596 54.840 -0.059 0.000 1.714 85 L CB -1.118 40.908 42.059 -0.055 0.000 1.482 85 L HN 1.461 nan 8.230 nan 0.000 0.853 86 S N -1.046 114.632 115.700 -0.037 0.000 3.127 86 S HA -0.111 4.359 4.470 0.000 0.000 0.281 86 S C -1.077 173.510 174.600 -0.022 0.000 1.293 86 S CA 0.881 59.070 58.200 -0.020 0.000 1.156 86 S CB -2.534 60.663 63.200 -0.005 0.000 1.389 86 S HN 0.476 nan 8.310 nan 0.000 0.672 87 P HA 0.080 nan 4.420 nan 0.000 0.227 87 P C 1.463 178.746 177.300 -0.028 0.000 1.161 87 P CA 0.775 63.820 63.100 -0.091 0.000 0.788 87 P CB -0.082 31.440 31.700 -0.297 0.000 0.822 88 K N 0.542 120.921 120.400 -0.035 0.000 2.077 88 K HA -0.190 4.130 4.320 0.000 0.000 0.213 88 K C 1.817 178.425 176.600 0.013 0.000 1.051 88 K CA 1.569 57.849 56.287 -0.012 0.000 0.929 88 K CB -0.409 32.081 32.500 -0.015 0.000 0.715 88 K HN 0.343 nan 8.250 nan 0.000 0.451 89 E N 1.176 121.387 120.200 0.019 0.000 2.008 89 E HA -0.106 4.244 4.350 0.000 0.000 0.191 89 E C 2.278 178.911 176.600 0.055 0.000 0.986 89 E CA 0.597 57.015 56.400 0.031 0.000 0.807 89 E CB -0.662 29.055 29.700 0.027 0.000 0.766 89 E HN 0.150 nan 8.360 nan 0.000 0.450 90 I N 1.635 122.254 120.570 0.081 0.000 2.103 90 I HA -0.307 3.863 4.170 0.000 0.000 0.241 90 I C 2.046 178.251 176.117 0.146 0.000 1.036 90 I CA 1.728 63.110 61.300 0.138 0.000 1.300 90 I CB -0.983 37.174 38.000 0.261 0.000 1.010 90 I HN 0.148 nan 8.210 nan 0.000 0.406 91 K N -0.151 120.344 120.400 0.159 0.000 2.589 91 K HA -0.136 4.184 4.320 0.000 0.000 0.192 91 K C 1.557 178.205 176.600 0.080 0.000 1.029 91 K CA 0.603 56.980 56.287 0.149 0.000 1.031 91 K CB 0.156 32.728 32.500 0.120 0.000 0.821 91 K HN 0.171 nan 8.250 nan 0.000 0.502 92 K N -0.708 119.727 120.400 0.060 0.000 2.937 92 K HA 0.070 4.390 4.320 0.000 0.000 0.194 92 K C 0.450 177.069 176.600 0.032 0.000 1.589 92 K CA 0.226 56.536 56.287 0.039 0.000 1.303 92 K CB 0.648 33.164 32.500 0.027 0.000 1.864 92 K HN -0.156 nan 8.250 nan 0.000 0.608 93 E N 2.327 122.547 120.200 0.033 0.000 2.520 93 E HA -0.072 4.278 4.350 0.000 0.000 0.201 93 E C 1.311 177.929 176.600 0.031 0.000 1.122 93 E CA 0.118 56.534 56.400 0.028 0.000 0.896 93 E CB -0.300 29.416 29.700 0.026 0.000 0.891 93 E HN 0.346 nan 8.360 nan 0.000 0.533 94 L N -0.299 120.947 121.223 0.038 0.000 1.829 94 L HA -0.034 4.306 4.340 0.000 0.000 0.232 94 L C 0.604 177.488 176.870 0.023 0.000 1.087 94 L CA 1.155 56.015 54.840 0.033 0.000 0.988 94 L CB 0.049 42.134 42.059 0.044 0.000 0.943 94 L HN 0.108 nan 8.230 nan 0.000 0.499 95 L N -2.399 118.838 121.223 0.024 0.000 3.064 95 L HA 0.535 4.875 4.340 0.000 0.000 0.282 95 L C -1.000 175.882 176.870 0.021 0.000 1.045 95 L CA -0.228 54.623 54.840 0.018 0.000 0.986 95 L CB 1.702 43.769 42.059 0.014 0.000 1.571 95 L HN 0.397 nan 8.230 nan 0.000 0.377 96 K N 0.000 120.410 120.400 0.017 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543