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 3jtn_1_B DATA FIRST_RESID 2 DATA SEQUENCE DIIYQFHSFE DIIQLSESLQ RIGITGGTVY HYDGQYFLSL EDLGSHTAEG DATA SEQUENCE VVAVLAEYGN PTTLTIYRLQ EYGKLIMDGN AVETIQTHFS 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.358 176.300 0.096 0.000 2.045 2 D CA 0.000 54.045 54.000 0.075 0.000 0.868 2 D CB 0.000 40.841 40.800 0.069 0.000 0.688 3 I N 2.464 123.104 120.570 0.117 0.000 2.404 3 I HA 0.448 4.618 4.170 0.001 0.000 0.293 3 I C -0.525 175.721 176.117 0.214 0.000 0.992 3 I CA -0.585 60.811 61.300 0.159 0.000 1.149 3 I CB 2.211 40.290 38.000 0.131 0.000 1.315 3 I HN -0.101 nan 8.210 nan 0.000 0.446 4 I N 6.038 126.771 120.570 0.272 0.000 2.533 4 I HA 0.400 4.570 4.170 0.001 0.000 0.290 4 I C -1.268 175.118 176.117 0.448 0.000 1.056 4 I CA -0.641 60.860 61.300 0.334 0.000 1.057 4 I CB 2.160 40.297 38.000 0.228 0.000 1.240 4 I HN 0.469 nan 8.210 nan 0.000 0.423 5 Y N 3.999 124.433 120.300 0.223 0.000 2.536 5 Y HA 0.408 4.958 4.550 0.001 0.000 0.347 5 Y C -0.397 175.425 175.900 -0.130 0.000 1.000 5 Y CA -0.763 57.328 58.100 -0.016 0.000 1.051 5 Y CB 2.446 40.820 38.460 -0.143 0.000 1.259 5 Y HN 0.505 nan 8.280 nan 0.000 0.468 6 Q N 1.859 121.373 119.800 -0.477 0.000 2.301 6 Q HA 0.677 5.017 4.340 0.001 0.000 0.267 6 Q C -2.059 173.404 176.000 -0.895 0.000 1.035 6 Q CA -0.788 54.640 55.803 -0.625 0.000 0.856 6 Q CB 2.544 30.942 28.738 -0.566 0.000 1.337 6 Q HN 0.529 nan 8.270 nan 0.000 0.450 7 F N 0.747 120.627 119.950 -0.118 0.000 2.556 7 F HA 0.214 4.741 4.527 0.000 0.000 0.314 7 F C 0.983 176.818 175.800 0.059 0.000 1.106 7 F CA -0.950 57.075 58.000 0.041 0.000 0.911 7 F CB 1.596 40.635 39.000 0.065 0.000 1.190 7 F HN 0.822 nan 8.300 nan 0.000 0.448 8 H N 0.032 119.205 119.070 0.171 0.000 2.546 8 H HA 0.147 4.703 4.556 0.001 0.000 0.277 8 H C -0.416 175.036 175.328 0.207 0.000 1.004 8 H CA 0.973 57.099 56.048 0.130 0.000 1.231 8 H CB 0.195 30.005 29.762 0.081 0.000 1.382 8 H HN 0.441 nan 8.280 nan 0.000 0.580 9 S N -1.290 114.303 115.700 -0.178 0.000 2.565 9 S HA 0.205 4.675 4.470 0.001 0.000 0.269 9 S C -0.066 174.518 174.600 -0.028 0.000 1.153 9 S CA -0.749 57.377 58.200 -0.123 0.000 0.835 9 S CB 0.341 63.279 63.200 -0.437 0.000 1.122 9 S HN 0.071 nan 8.310 nan 0.000 0.462 10 F N 1.417 121.171 119.950 -0.327 0.000 2.293 10 F HA 0.091 4.619 4.527 0.001 0.000 0.300 10 F C 2.160 177.719 175.800 -0.402 0.000 1.086 10 F CA 1.596 59.199 58.000 -0.662 0.000 1.375 10 F CB -0.289 38.108 39.000 -1.005 0.000 1.045 10 F HN 0.854 nan 8.300 nan 0.000 0.516 11 E N 0.104 120.165 120.200 -0.232 0.000 2.070 11 E HA -0.260 4.091 4.350 0.001 0.000 0.197 11 E C 1.790 178.224 176.600 -0.277 0.000 1.004 11 E CA 1.599 57.871 56.400 -0.213 0.000 0.805 11 E CB -0.292 29.363 29.700 -0.075 0.000 0.744 11 E HN 0.476 nan 8.360 nan 0.000 0.451 12 D N 0.448 120.732 120.400 -0.192 0.000 2.182 12 D HA -0.153 4.487 4.640 0.001 0.000 0.201 12 D C 1.981 178.019 176.300 -0.437 0.000 0.986 12 D CA 0.911 54.865 54.000 -0.077 0.000 0.847 12 D CB -0.135 40.815 40.800 0.250 0.000 0.942 12 D HN 0.286 nan 8.370 nan 0.000 0.467 13 I N 0.527 120.641 120.570 -0.761 0.000 2.500 13 I HA -0.140 4.030 4.170 0.001 0.000 0.252 13 I C 2.423 178.035 176.117 -0.842 0.000 1.142 13 I CA 0.394 61.093 61.300 -1.001 0.000 1.451 13 I CB -0.058 37.241 38.000 -1.169 0.000 1.093 13 I HN -0.068 nan 8.210 nan 0.000 0.430 14 I N 0.752 120.814 120.570 -0.847 0.000 2.142 14 I HA -0.321 3.850 4.170 0.001 0.000 0.240 14 I C 2.657 178.521 176.117 -0.422 0.000 1.078 14 I CA 1.641 62.594 61.300 -0.579 0.000 1.343 14 I CB -0.349 37.393 38.000 -0.430 0.000 1.046 14 I HN 0.269 nan 8.210 nan 0.000 0.405 15 Q N 0.187 119.744 119.800 -0.406 0.000 2.050 15 Q HA -0.250 4.091 4.340 0.001 0.000 0.202 15 Q C 2.272 177.848 176.000 -0.706 0.000 0.980 15 Q CA 1.569 57.144 55.803 -0.380 0.000 0.840 15 Q CB -0.377 28.253 28.738 -0.180 0.000 0.898 15 Q HN 0.386 nan 8.270 nan 0.000 0.424 16 L N 1.103 121.653 121.223 -1.121 0.000 2.043 16 L HA -0.235 4.106 4.340 0.001 0.000 0.212 16 L C 2.197 178.736 176.870 -0.552 0.000 1.075 16 L CA 2.450 56.586 54.840 -1.173 0.000 0.752 16 L CB -0.796 40.785 42.059 -0.796 0.000 0.891 16 L HN 0.247 nan 8.230 nan 0.000 0.432 17 S N -1.892 113.545 115.700 -0.439 0.000 2.474 17 S HA -0.108 4.362 4.470 0.001 0.000 0.235 17 S C 1.744 176.227 174.600 -0.195 0.000 0.997 17 S CA 0.706 58.740 58.200 -0.277 0.000 0.949 17 S CB -0.604 62.444 63.200 -0.254 0.000 0.766 17 S HN 0.567 nan 8.310 nan 0.000 0.517 18 E N 1.992 122.070 120.200 -0.202 0.000 2.051 18 E HA -0.038 4.313 4.350 0.001 0.000 0.192 18 E C 2.255 178.797 176.600 -0.097 0.000 0.991 18 E CA 1.272 57.598 56.400 -0.123 0.000 0.799 18 E CB -0.524 29.115 29.700 -0.102 0.000 0.748 18 E HN 0.596 nan 8.360 nan 0.000 0.449 19 S N 0.905 116.537 115.700 -0.112 0.000 2.387 19 S HA -0.024 4.446 4.470 0.001 0.000 0.226 19 S C 2.169 176.714 174.600 -0.092 0.000 1.026 19 S CA 0.511 58.672 58.200 -0.066 0.000 0.972 19 S CB -0.112 63.086 63.200 -0.003 0.000 0.814 19 S HN 0.154 nan 8.310 nan 0.000 0.477 20 L N 1.303 122.454 121.223 -0.120 0.000 2.027 20 L HA -0.149 4.191 4.340 0.001 0.000 0.206 20 L C 2.864 179.683 176.870 -0.085 0.000 1.074 20 L CA 1.392 56.164 54.840 -0.113 0.000 0.745 20 L CB -0.554 41.436 42.059 -0.115 0.000 0.898 20 L HN 0.363 nan 8.230 nan 0.000 0.433 21 Q N 0.254 120.010 119.800 -0.075 0.000 2.084 21 Q HA -0.261 4.079 4.340 0.001 0.000 0.202 21 Q C 2.438 178.420 176.000 -0.030 0.000 0.978 21 Q CA 1.546 57.322 55.803 -0.045 0.000 0.844 21 Q CB -0.057 28.654 28.738 -0.046 0.000 0.898 21 Q HN 0.306 nan 8.270 nan 0.000 0.426 22 R N 0.275 120.752 120.500 -0.038 0.000 2.096 22 R HA -0.126 4.215 4.340 0.001 0.000 0.235 22 R C 1.757 178.048 176.300 -0.015 0.000 1.127 22 R CA 1.098 57.185 56.100 -0.022 0.000 0.968 22 R CB -0.128 30.158 30.300 -0.024 0.000 0.861 22 R HN 0.308 nan 8.270 nan 0.000 0.440 23 I N 0.432 120.968 120.570 -0.057 0.000 3.176 23 I HA 0.033 4.204 4.170 0.001 0.000 0.275 23 I C 1.535 177.672 176.117 0.034 0.000 1.298 23 I CA 1.293 62.526 61.300 -0.110 0.000 1.445 23 I CB -1.018 36.779 38.000 -0.338 0.000 1.075 23 I HN 0.560 nan 8.210 nan 0.000 0.482 24 G N 1.055 109.886 108.800 0.051 0.000 2.175 24 G HA2 -0.244 3.717 3.960 0.001 0.000 0.244 24 G HA3 -0.244 3.717 3.960 0.001 0.000 0.244 24 G C 0.449 175.406 174.900 0.094 0.000 0.982 24 G CA -0.283 44.883 45.100 0.111 0.000 0.641 24 G HN 0.351 nan 8.290 nan 0.000 0.527 25 I N 2.770 123.362 120.570 0.036 0.000 2.291 25 I HA 0.306 4.476 4.170 0.001 0.000 0.292 25 I C 1.346 177.463 176.117 -0.001 0.000 1.064 25 I CA 0.633 61.948 61.300 0.025 0.000 1.269 25 I CB 0.970 38.962 38.000 -0.013 0.000 1.418 25 I HN 0.216 nan 8.210 nan 0.000 0.485 26 T N 0.409 114.971 114.554 0.013 0.000 3.091 26 T HA 0.281 4.632 4.350 0.001 0.000 0.277 26 T C 0.804 175.510 174.700 0.009 0.000 0.996 26 T CA -0.226 61.876 62.100 0.003 0.000 0.897 26 T CB 0.717 69.590 68.868 0.009 0.000 1.109 26 T HN 0.576 nan 8.240 nan 0.000 0.534 27 G N 0.874 109.684 108.800 0.015 0.000 3.227 27 G HA2 0.645 4.605 3.960 0.001 0.000 0.171 27 G HA3 0.645 4.605 3.960 0.001 0.000 0.171 27 G C 0.473 175.382 174.900 0.016 0.000 1.463 27 G CA -0.253 44.859 45.100 0.020 0.000 1.016 27 G HN 1.166 nan 8.290 nan 0.000 0.594 28 G N -2.626 106.192 108.800 0.031 0.000 2.705 28 G HA2 0.303 4.263 3.960 0.001 0.000 0.686 28 G HA3 0.303 4.263 3.960 0.001 0.000 0.686 28 G C -0.520 174.397 174.900 0.027 0.000 1.285 28 G CA -0.050 45.075 45.100 0.042 0.000 0.800 28 G HN 1.083 nan 8.290 nan 0.000 0.611 29 T N 0.809 115.392 114.554 0.048 0.000 2.848 29 T HA 0.606 4.957 4.350 0.001 0.000 0.285 29 T C 0.034 174.713 174.700 -0.035 0.000 0.995 29 T CA -0.474 61.602 62.100 -0.041 0.000 0.970 29 T CB 1.982 70.815 68.868 -0.059 0.000 0.976 29 T HN 0.976 nan 8.240 nan 0.000 0.441 30 V N 4.182 124.032 119.914 -0.107 0.000 2.435 30 V HA 0.519 4.639 4.120 0.001 0.000 0.290 30 V C -1.165 174.901 176.094 -0.047 0.000 1.030 30 V CA -0.752 61.585 62.300 0.063 0.000 0.881 30 V CB 0.899 32.807 31.823 0.142 0.000 0.983 30 V HN 0.808 nan 8.190 nan 0.000 0.445 31 Y N 2.365 122.889 120.300 0.373 0.000 2.468 31 Y HA 0.555 5.106 4.550 0.001 0.000 0.342 31 Y C -0.049 176.139 175.900 0.480 0.000 1.021 31 Y CA -0.758 57.556 58.100 0.356 0.000 1.079 31 Y CB 1.625 40.248 38.460 0.273 0.000 1.226 31 Y HN 0.678 nan 8.280 nan 0.000 0.460 32 H N 2.553 121.841 119.070 0.363 0.000 2.541 32 H HA 0.377 4.933 4.556 0.001 0.000 0.316 32 H C -1.915 173.582 175.328 0.282 0.000 1.043 32 H CA -0.874 55.222 56.048 0.081 0.000 1.232 32 H CB 0.381 30.007 29.762 -0.226 0.000 1.406 32 H HN 0.596 nan 8.280 nan 0.000 0.469 33 Y N 3.879 124.130 120.300 -0.081 0.000 2.470 33 Y HA 0.255 4.806 4.550 0.001 0.000 0.341 33 Y C -0.384 175.475 175.900 -0.068 0.000 1.021 33 Y CA -1.220 56.854 58.100 -0.043 0.000 1.025 33 Y CB 1.315 39.758 38.460 -0.027 0.000 1.266 33 Y HN 0.846 nan 8.280 nan 0.000 0.448 34 D N 4.247 124.144 120.400 -0.838 0.000 2.686 34 D HA -0.163 4.478 4.640 0.001 0.000 0.235 34 D C 1.072 177.152 176.300 -0.367 0.000 1.160 34 D CA 2.505 56.099 54.000 -0.677 0.000 0.645 34 D CB -1.128 39.147 40.800 -0.875 0.000 1.039 34 D HN 1.578 nan 8.370 nan 0.000 0.423 35 G N -1.005 107.538 108.800 -0.428 0.000 2.184 35 G HA2 -0.363 3.597 3.960 0.001 0.000 0.264 35 G HA3 -0.363 3.597 3.960 0.001 0.000 0.264 35 G C 0.288 175.049 174.900 -0.233 0.000 0.975 35 G CA 0.847 45.792 45.100 -0.259 0.000 0.642 35 G HN 0.662 nan 8.290 nan 0.000 0.536 36 Q N -1.147 118.434 119.800 -0.364 0.000 2.359 36 Q HA 0.758 5.098 4.340 0.001 0.000 0.275 36 Q C -0.907 174.919 176.000 -0.290 0.000 1.082 36 Q CA -0.713 54.940 55.803 -0.249 0.000 0.849 36 Q CB 1.063 29.575 28.738 -0.376 0.000 1.377 36 Q HN 0.279 nan 8.270 nan 0.000 0.452 37 Y N 0.624 120.950 120.300 0.042 0.000 2.360 37 Y HA 0.546 5.097 4.550 0.001 0.000 0.337 37 Y C -0.793 175.156 175.900 0.081 0.000 1.039 37 Y CA -0.332 57.921 58.100 0.255 0.000 1.109 37 Y CB 0.944 39.602 38.460 0.330 0.000 1.201 37 Y HN 0.459 nan 8.280 nan 0.000 0.458 38 F N 3.461 123.774 119.950 0.605 0.000 2.495 38 F HA 0.529 5.056 4.527 0.001 0.000 0.327 38 F C -0.841 175.298 175.800 0.565 0.000 1.103 38 F CA -0.998 57.344 58.000 0.570 0.000 0.949 38 F CB 1.593 40.838 39.000 0.408 0.000 1.142 38 F HN 0.203 nan 8.300 nan 0.000 0.457 39 L N 2.887 124.578 121.223 0.780 0.000 2.325 39 L HA 0.588 4.928 4.340 0.001 0.000 0.281 39 L C -0.379 176.772 176.870 0.468 0.000 1.004 39 L CA -0.114 55.035 54.840 0.516 0.000 0.823 39 L CB 1.423 43.718 42.059 0.393 0.000 1.236 39 L HN 0.539 nan 8.230 nan 0.000 0.415 40 S N 6.270 122.197 115.700 0.378 0.000 2.437 40 S HA 0.690 5.161 4.470 0.001 0.000 0.305 40 S C -0.868 173.855 174.600 0.205 0.000 1.109 40 S CA -0.651 57.734 58.200 0.309 0.000 1.099 40 S CB 0.511 63.934 63.200 0.372 0.000 1.004 40 S HN 0.612 nan 8.310 nan 0.000 0.475 41 L N 5.146 126.469 121.223 0.166 0.000 2.318 41 L HA 0.485 4.825 4.340 0.001 0.000 0.277 41 L C 1.278 178.209 176.870 0.102 0.000 1.008 41 L CA -0.515 54.393 54.840 0.114 0.000 0.846 41 L CB 1.431 43.543 42.059 0.089 0.000 1.220 41 L HN 0.739 nan 8.230 nan 0.000 0.423 42 E N 1.080 121.335 120.200 0.091 0.000 2.112 42 E HA -0.059 4.292 4.350 0.001 0.000 0.190 42 E C -0.332 176.307 176.600 0.065 0.000 0.979 42 E CA 1.086 57.533 56.400 0.078 0.000 0.814 42 E CB 0.490 30.234 29.700 0.073 0.000 0.762 42 E HN 0.621 nan 8.360 nan 0.000 0.460 43 D N -1.390 119.047 120.400 0.062 0.000 2.671 43 D HA 0.197 4.838 4.640 0.001 0.000 0.232 43 D C -0.461 175.880 176.300 0.069 0.000 1.114 43 D CA -0.498 53.537 54.000 0.058 0.000 0.858 43 D CB 1.493 42.322 40.800 0.047 0.000 1.544 43 D HN -0.190 nan 8.370 nan 0.000 0.471 44 L N 1.906 123.177 121.223 0.080 0.000 2.769 44 L HA 0.380 4.721 4.340 0.001 0.000 0.240 44 L C 1.401 178.395 176.870 0.207 0.000 1.163 44 L CA 0.213 55.127 54.840 0.122 0.000 0.962 44 L CB -0.455 41.676 42.059 0.120 0.000 1.258 44 L HN 0.845 nan 8.230 nan 0.000 0.513 45 G N 0.914 109.788 108.800 0.124 0.000 2.249 45 G HA2 -0.305 3.655 3.960 0.001 0.000 0.273 45 G HA3 -0.305 3.655 3.960 0.001 0.000 0.273 45 G C 0.833 175.682 174.900 -0.085 0.000 1.036 45 G CA 1.213 46.369 45.100 0.094 0.000 0.824 45 G HN 0.911 nan 8.290 nan 0.000 0.504 46 S N -2.860 112.778 115.700 -0.105 0.000 2.659 46 S HA -0.225 4.246 4.470 0.001 0.000 0.264 46 S C 0.356 174.788 174.600 -0.280 0.000 1.310 46 S CA 1.343 59.421 58.200 -0.205 0.000 1.262 46 S CB -2.186 60.866 63.200 -0.248 0.000 1.548 46 S HN 1.571 nan 8.310 nan 0.000 0.657 47 H N 1.345 120.420 119.070 0.009 0.000 2.508 47 H HA 0.568 5.124 4.556 0.000 0.000 0.344 47 H C 0.508 175.843 175.328 0.011 0.000 1.192 47 H CA 0.425 56.478 56.048 0.009 0.000 1.290 47 H CB 0.924 30.690 29.762 0.007 0.000 1.571 47 H HN 0.360 nan 8.280 nan 0.000 0.555 48 T N 0.742 115.380 114.554 0.140 0.000 2.909 48 T HA 0.225 4.575 4.350 0.001 0.000 0.289 48 T C 1.499 176.244 174.700 0.075 0.000 1.005 48 T CA -0.069 62.080 62.100 0.081 0.000 1.084 48 T CB 1.397 70.300 68.868 0.059 0.000 0.975 48 T HN 0.696 nan 8.240 nan 0.000 0.509 49 A N 2.536 125.391 122.820 0.058 0.000 1.892 49 A HA -0.159 4.162 4.320 0.001 0.000 0.218 49 A C 2.202 179.807 177.584 0.035 0.000 1.188 49 A CA 1.411 53.476 52.037 0.048 0.000 0.631 49 A CB -0.464 18.566 19.000 0.051 0.000 0.822 49 A HN 0.847 nan 8.150 nan 0.000 0.447 50 E N -0.587 119.636 120.200 0.039 0.000 2.118 50 E HA -0.171 4.179 4.350 0.001 0.000 0.195 50 E C 2.126 178.739 176.600 0.023 0.000 0.992 50 E CA 1.296 57.716 56.400 0.033 0.000 0.804 50 E CB -0.763 28.957 29.700 0.034 0.000 0.741 50 E HN 0.623 nan 8.360 nan 0.000 0.458 51 G N 1.003 109.820 108.800 0.029 0.000 2.403 51 G HA2 -0.139 3.821 3.960 0.001 0.000 0.216 51 G HA3 -0.139 3.821 3.960 0.001 0.000 0.216 51 G C 1.843 176.734 174.900 -0.016 0.000 1.154 51 G CA 0.718 45.830 45.100 0.020 0.000 0.784 51 G HN 0.177 nan 8.290 nan 0.000 0.538 52 V N 0.648 120.550 119.914 -0.020 0.000 2.379 52 V HA -0.116 4.004 4.120 0.001 0.000 0.245 52 V C 2.967 179.002 176.094 -0.098 0.000 1.044 52 V CA 1.203 63.465 62.300 -0.063 0.000 1.036 52 V CB -0.318 31.481 31.823 -0.041 0.000 0.664 52 V HN 0.218 nan 8.190 nan 0.000 0.453 53 V N 0.616 120.475 119.914 -0.091 0.000 2.490 53 V HA -0.235 3.885 4.120 0.001 0.000 0.250 53 V C 2.736 178.779 176.094 -0.085 0.000 1.061 53 V CA 1.735 63.942 62.300 -0.155 0.000 1.064 53 V CB -1.192 30.618 31.823 -0.021 0.000 0.670 53 V HN 0.540 nan 8.190 nan 0.000 0.461 54 A N 0.333 123.135 122.820 -0.030 0.000 1.873 54 A HA -0.199 4.122 4.320 0.001 0.000 0.218 54 A C 2.398 179.974 177.584 -0.012 0.000 1.193 54 A CA 2.421 54.453 52.037 -0.008 0.000 0.629 54 A CB -0.806 18.193 19.000 -0.002 0.000 0.826 54 A HN 0.361 nan 8.150 nan 0.000 0.447 55 V N 0.144 120.049 119.914 -0.016 0.000 2.295 55 V HA -0.271 3.849 4.120 0.001 0.000 0.246 55 V C 2.551 178.703 176.094 0.097 0.000 1.049 55 V CA 2.008 64.331 62.300 0.039 0.000 1.024 55 V CB -0.919 30.910 31.823 0.009 0.000 0.648 55 V HN 0.558 nan 8.190 nan 0.000 0.447 56 L N 0.254 121.445 121.223 -0.053 0.000 2.093 56 L HA -0.092 4.248 4.340 0.001 0.000 0.208 56 L C 2.707 179.610 176.870 0.056 0.000 1.085 56 L CA 1.365 56.137 54.840 -0.115 0.000 0.755 56 L CB -0.800 40.777 42.059 -0.803 0.000 0.904 56 L HN 0.361 nan 8.230 nan 0.000 0.435 57 A N -0.299 122.555 122.820 0.057 0.000 2.070 57 A HA -0.193 4.128 4.320 0.001 0.000 0.220 57 A C 2.088 179.730 177.584 0.096 0.000 1.159 57 A CA 1.389 53.567 52.037 0.234 0.000 0.656 57 A CB -0.282 18.815 19.000 0.161 0.000 0.800 57 A HN 0.295 nan 8.150 nan 0.000 0.453 58 E N -0.970 119.212 120.200 -0.030 0.000 2.072 58 E HA -0.131 4.219 4.350 0.001 0.000 0.191 58 E C 1.265 177.679 176.600 -0.310 0.000 0.985 58 E CA 1.534 57.769 56.400 -0.276 0.000 0.801 58 E CB -0.318 29.047 29.700 -0.559 0.000 0.750 58 E HN 0.833 nan 8.360 nan 0.000 0.452 59 Y N -1.710 118.696 120.300 0.177 0.000 2.497 59 Y HA 0.415 4.965 4.550 0.000 0.000 0.265 59 Y C 1.161 177.279 175.900 0.363 0.000 1.111 59 Y CA 0.225 58.483 58.100 0.263 0.000 1.288 59 Y CB 0.780 39.397 38.460 0.261 0.000 1.082 59 Y HN 0.001 nan 8.280 nan 0.000 0.536 60 G N -0.887 108.129 108.800 0.360 0.000 2.870 60 G HA2 0.488 4.449 3.960 0.001 0.000 0.299 60 G HA3 0.488 4.449 3.960 0.001 0.000 0.299 60 G C -1.575 173.300 174.900 -0.041 0.000 1.324 60 G CA -0.934 44.146 45.100 -0.034 0.000 0.808 60 G HN -0.067 nan 8.290 nan 0.000 0.535 61 N N -0.108 118.318 118.700 -0.456 0.000 2.329 61 N HA 0.514 5.255 4.740 0.001 0.000 0.282 61 N C -3.059 171.746 175.510 -1.175 0.000 1.198 61 N CA -1.001 51.680 53.050 -0.615 0.000 0.790 61 N CB 2.351 40.650 38.487 -0.312 0.000 1.579 61 N HN 0.114 nan 8.380 nan 0.000 0.475 62 P HA 0.066 nan 4.420 nan 0.000 0.270 62 P C -0.279 176.805 177.300 -0.361 0.000 1.227 62 P CA 0.249 62.890 63.100 -0.766 0.000 0.788 62 P CB 0.508 32.011 31.700 -0.329 0.000 0.926 63 T N -1.204 113.260 114.554 -0.150 0.000 2.952 63 T HA 0.374 4.724 4.350 0.001 0.000 0.305 63 T C 0.834 175.541 174.700 0.012 0.000 1.064 63 T CA -0.281 61.825 62.100 0.010 0.000 1.008 63 T CB 0.470 69.467 68.868 0.216 0.000 1.078 63 T HN 0.452 nan 8.240 nan 0.000 0.459 64 T N 2.851 117.408 114.554 0.005 0.000 3.129 64 T HA 0.235 4.585 4.350 0.001 0.000 0.251 64 T C 1.019 175.702 174.700 -0.029 0.000 1.117 64 T CA -0.321 61.773 62.100 -0.009 0.000 1.034 64 T CB -0.158 68.702 68.868 -0.013 0.000 0.968 64 T HN 0.364 nan 8.240 nan 0.000 0.526 65 L N 3.880 125.075 121.223 -0.048 0.000 2.516 65 L HA 0.206 4.546 4.340 0.001 0.000 0.288 65 L C 1.177 177.964 176.870 -0.137 0.000 1.246 65 L CA 0.738 55.493 54.840 -0.141 0.000 0.844 65 L CB 0.002 41.867 42.059 -0.324 0.000 1.106 65 L HN 0.506 nan 8.230 nan 0.000 0.509 66 T N -0.707 113.760 114.554 -0.145 0.000 2.922 66 T HA 0.282 4.633 4.350 0.001 0.000 0.285 66 T C 1.269 175.871 174.700 -0.163 0.000 1.005 66 T CA -0.774 61.272 62.100 -0.089 0.000 1.061 66 T CB 1.458 70.318 68.868 -0.013 0.000 1.007 66 T HN 0.375 nan 8.240 nan 0.000 0.502 67 I N 1.326 121.831 120.570 -0.109 0.000 2.361 67 I HA -0.049 4.121 4.170 0.001 0.000 0.251 67 I C 1.953 177.963 176.117 -0.179 0.000 1.133 67 I CA 1.010 62.207 61.300 -0.172 0.000 1.413 67 I CB -0.917 37.060 38.000 -0.038 0.000 1.073 67 I HN 0.860 nan 8.210 nan 0.000 0.424 68 Y N 0.955 121.152 120.300 -0.171 0.000 2.145 68 Y HA -0.311 4.239 4.550 0.001 0.000 0.286 68 Y C 2.703 178.505 175.900 -0.164 0.000 1.145 68 Y CA 2.110 60.132 58.100 -0.130 0.000 1.148 68 Y CB -0.344 38.069 38.460 -0.077 0.000 0.981 68 Y HN 0.089 nan 8.280 nan 0.000 0.507 69 R N 0.773 121.230 120.500 -0.072 0.000 2.083 69 R HA -0.156 4.185 4.340 0.001 0.000 0.237 69 R C 2.131 178.098 176.300 -0.555 0.000 1.137 69 R CA 2.158 58.102 56.100 -0.260 0.000 0.951 69 R CB -0.883 29.238 30.300 -0.298 0.000 0.851 69 R HN 0.554 nan 8.270 nan 0.000 0.434 70 L N 0.154 120.956 121.223 -0.702 0.000 2.012 70 L HA -0.230 4.110 4.340 0.001 0.000 0.210 70 L C 2.575 179.049 176.870 -0.660 0.000 1.073 70 L CA 1.389 55.670 54.840 -0.932 0.000 0.748 70 L CB -0.589 40.669 42.059 -1.335 0.000 0.891 70 L HN 0.291 nan 8.230 nan 0.000 0.431 71 Q N -0.221 119.277 119.800 -0.503 0.000 2.124 71 Q HA -0.173 4.167 4.340 0.001 0.000 0.202 71 Q C 2.107 177.962 176.000 -0.241 0.000 0.977 71 Q CA 1.213 56.905 55.803 -0.186 0.000 0.850 71 Q CB -0.135 28.535 28.738 -0.113 0.000 0.901 71 Q HN 0.513 nan 8.270 nan 0.000 0.429 72 E N -0.875 119.072 120.200 -0.421 0.000 2.230 72 E HA -0.053 4.297 4.350 0.001 0.000 0.192 72 E C 0.866 177.168 176.600 -0.496 0.000 0.987 72 E CA 0.745 56.846 56.400 -0.497 0.000 0.841 72 E CB 0.207 29.456 29.700 -0.751 0.000 0.783 72 E HN 0.450 nan 8.360 nan 0.000 0.481 73 Y N -1.052 119.082 120.300 -0.276 0.000 2.476 73 Y HA 0.315 4.865 4.550 0.001 0.000 0.261 73 Y C 1.078 177.007 175.900 0.048 0.000 1.077 73 Y CA -0.057 57.981 58.100 -0.105 0.000 1.240 73 Y CB 1.248 39.663 38.460 -0.074 0.000 1.317 73 Y HN -0.116 nan 8.280 nan 0.000 0.540 74 G N 0.581 109.407 108.800 0.044 0.000 2.410 74 G HA2 0.427 4.388 3.960 0.001 0.000 0.330 74 G HA3 0.427 4.388 3.960 0.001 0.000 0.330 74 G C -1.187 173.855 174.900 0.236 0.000 1.142 74 G CA -0.664 44.570 45.100 0.223 0.000 0.902 74 G HN -0.121 nan 8.290 nan 0.000 0.491 75 K N 0.651 121.214 120.400 0.272 0.000 2.339 75 K HA 0.301 4.622 4.320 0.001 0.000 0.286 75 K C -0.322 176.428 176.600 0.251 0.000 1.050 75 K CA -0.601 55.816 56.287 0.217 0.000 0.956 75 K CB 0.958 33.575 32.500 0.194 0.000 0.990 75 K HN 0.269 nan 8.250 nan 0.000 0.475 76 L N 7.120 128.434 121.223 0.152 0.000 2.283 76 L HA 0.213 4.553 4.340 0.001 0.000 0.287 76 L C 0.203 177.059 176.870 -0.023 0.000 1.073 76 L CA 0.281 55.128 54.840 0.012 0.000 0.822 76 L CB 0.298 42.352 42.059 -0.009 0.000 1.186 76 L HN 0.768 nan 8.230 nan 0.000 0.436 77 I N 4.539 125.082 120.570 -0.045 0.000 2.628 77 I HA 0.107 4.277 4.170 0.001 0.000 0.255 77 I C 0.511 176.594 176.117 -0.058 0.000 1.119 77 I CA 0.966 62.257 61.300 -0.016 0.000 1.448 77 I CB -0.647 37.389 38.000 0.060 0.000 1.133 77 I HN 0.566 nan 8.210 nan 0.000 0.438 78 M N 0.180 119.726 119.600 -0.089 0.000 2.322 78 M HA 0.373 4.854 4.480 0.001 0.000 0.286 78 M C -1.610 174.633 176.300 -0.096 0.000 1.111 78 M CA -0.567 54.696 55.300 -0.063 0.000 0.941 78 M CB 2.410 34.998 32.600 -0.020 0.000 1.671 78 M HN -0.234 nan 8.290 nan 0.000 0.470 79 D N 2.199 122.562 120.400 -0.060 0.000 2.411 79 D HA 0.477 5.118 4.640 0.001 0.000 0.225 79 D C 1.228 177.519 176.300 -0.016 0.000 1.156 79 D CA 0.989 54.959 54.000 -0.051 0.000 0.874 79 D CB 0.940 41.723 40.800 -0.027 0.000 1.034 79 D HN 0.975 nan 8.370 nan 0.000 0.502 80 G N 3.638 112.432 108.800 -0.009 0.000 2.205 80 G HA2 -0.393 3.567 3.960 0.001 0.000 0.269 80 G HA3 -0.393 3.567 3.960 0.001 0.000 0.269 80 G C 0.791 175.702 174.900 0.017 0.000 0.977 80 G CA 0.881 45.990 45.100 0.015 0.000 0.652 80 G HN 0.623 nan 8.290 nan 0.000 0.539 81 N N -0.448 118.260 118.700 0.014 0.000 2.299 81 N HA 0.614 5.355 4.740 0.001 0.000 0.246 81 N C 1.590 177.116 175.510 0.027 0.000 1.254 81 N CA 1.176 54.241 53.050 0.025 0.000 0.879 81 N CB -0.142 38.366 38.487 0.036 0.000 1.214 81 N HN 0.594 nan 8.380 nan 0.000 0.510 82 A N 0.625 123.450 122.820 0.008 0.000 1.873 82 A HA -0.143 4.178 4.320 0.001 0.000 0.218 82 A C 2.002 179.580 177.584 -0.011 0.000 1.193 82 A CA 2.213 54.248 52.037 -0.003 0.000 0.629 82 A CB -0.934 18.051 19.000 -0.025 0.000 0.826 82 A HN 0.128 nan 8.150 nan 0.000 0.447 83 V N -0.132 119.765 119.914 -0.028 0.000 2.307 83 V HA -0.263 3.857 4.120 0.001 0.000 0.245 83 V C 2.547 178.635 176.094 -0.009 0.000 1.045 83 V CA 2.302 64.573 62.300 -0.049 0.000 1.024 83 V CB -0.796 30.992 31.823 -0.058 0.000 0.651 83 V HN 0.788 nan 8.190 nan 0.000 0.449 84 E N -0.050 120.158 120.200 0.013 0.000 2.097 84 E HA -0.254 4.096 4.350 0.001 0.000 0.196 84 E C 2.199 178.845 176.600 0.077 0.000 1.000 84 E CA 2.016 58.434 56.400 0.031 0.000 0.804 84 E CB -0.133 29.586 29.700 0.031 0.000 0.740 84 E HN 0.609 nan 8.360 nan 0.000 0.454 85 T N 0.849 115.477 114.554 0.123 0.000 2.777 85 T HA -0.084 4.266 4.350 0.001 0.000 0.266 85 T C 1.873 176.789 174.700 0.360 0.000 1.040 85 T CA 1.198 63.454 62.100 0.260 0.000 1.141 85 T CB -0.146 68.861 68.868 0.232 0.000 0.868 85 T HN 0.179 nan 8.240 nan 0.000 0.444 86 I N 0.996 121.702 120.570 0.226 0.000 2.226 86 I HA -0.175 3.995 4.170 0.001 0.000 0.245 86 I C 2.791 179.018 176.117 0.184 0.000 1.100 86 I CA 1.041 62.486 61.300 0.241 0.000 1.374 86 I CB -0.279 37.699 38.000 -0.037 0.000 1.057 86 I HN 0.147 nan 8.210 nan 0.000 0.413 87 Q N 0.033 119.876 119.800 0.071 0.000 2.224 87 Q HA -0.157 4.184 4.340 0.001 0.000 0.203 87 Q C 2.307 178.304 176.000 -0.004 0.000 0.970 87 Q CA 2.074 57.886 55.803 0.016 0.000 0.865 87 Q CB -0.427 28.302 28.738 -0.015 0.000 0.922 87 Q HN 0.645 nan 8.270 nan 0.000 0.445 88 T N -3.705 110.839 114.554 -0.017 0.000 3.037 88 T HA 0.046 4.396 4.350 0.001 0.000 0.252 88 T C 1.391 175.886 174.700 -0.342 0.000 1.073 88 T CA 0.391 62.380 62.100 -0.184 0.000 1.091 88 T CB 0.094 68.799 68.868 -0.271 0.000 0.935 88 T HN 0.232 nan 8.240 nan 0.000 0.488 89 H N -0.783 118.271 119.070 -0.026 0.000 2.800 89 H HA 0.352 4.908 4.556 0.001 0.000 0.257 89 H C 0.095 175.140 175.328 -0.472 0.000 0.967 89 H CA 0.243 56.121 56.048 -0.284 0.000 1.192 89 H CB 0.513 30.017 29.762 -0.429 0.000 1.441 89 H HN 0.443 nan 8.280 nan 0.000 0.461 90 F N 1.175 121.198 119.950 0.121 0.000 2.791 90 F HA 0.255 4.782 4.527 0.000 0.000 0.308 90 F C 1.181 176.995 175.800 0.023 0.000 1.138 90 F CA -0.343 57.710 58.000 0.089 0.000 1.294 90 F CB 0.424 39.525 39.000 0.169 0.000 0.975 90 F HN -0.125 nan 8.300 nan 0.000 0.512 91 S N 0.000 115.760 115.700 0.100 0.000 2.498 91 S HA 0.000 4.470 4.470 0.001 0.000 0.327 91 S CA 0.000 58.219 58.200 0.031 0.000 1.107 91 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 91 S HN 0.000 nan 8.310 nan 0.000 0.517