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 2ewc_1_I DATA FIRST_RESID 3 DATA SEQUENCE TIRRYDVNED RGHTGLVEAG DFYYLNYCVG NVGQDIESQI NGAFDEXERR DATA SEQUENCE LALVGLTLDA VVQXDCLFRD VWNIPVXEKX IKERFNGRYP ARKSIQTEFA DATA SEQUENCE HHGGPQGLLF QVDGVAYSKH 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.683 174.700 -0.029 0.000 1.109 3 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 3 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 4 I N 2.720 123.275 120.570 -0.025 0.000 2.618 4 I HA 0.299 4.469 4.170 -0.000 0.000 0.284 4 I C 0.539 176.640 176.117 -0.028 0.000 1.146 4 I CA 0.033 61.324 61.300 -0.015 0.000 1.425 4 I CB 0.464 38.455 38.000 -0.015 0.000 1.383 4 I HN 0.002 nan 8.210 nan 0.000 0.562 5 R N 6.619 127.113 120.500 -0.010 0.000 2.562 5 R HA 0.590 4.929 4.340 -0.000 0.000 0.298 5 R C -0.864 175.364 176.300 -0.120 0.000 0.961 5 R CA -0.935 55.100 56.100 -0.107 0.000 0.881 5 R CB 1.848 32.077 30.300 -0.118 0.000 1.159 5 R HN 0.545 nan 8.270 nan 0.000 0.450 6 R N 3.019 123.365 120.500 -0.257 0.000 2.360 6 R HA 0.318 4.658 4.340 -0.000 0.000 0.318 6 R C -1.096 175.050 176.300 -0.257 0.000 0.950 6 R CA -0.605 55.419 56.100 -0.127 0.000 0.837 6 R CB 1.230 31.501 30.300 -0.048 0.000 1.165 6 R HN 0.499 nan 8.270 nan 0.000 0.458 7 Y N 0.452 120.794 120.300 0.071 0.000 2.446 7 Y HA 0.133 4.683 4.550 -0.000 0.000 0.338 7 Y C 0.567 176.500 175.900 0.054 0.000 1.055 7 Y CA -0.798 57.338 58.100 0.060 0.000 1.101 7 Y CB 1.352 39.855 38.460 0.072 0.000 1.221 7 Y HN 0.660 nan 8.280 nan 0.000 0.460 8 D N 0.351 120.869 120.400 0.196 0.000 2.716 8 D HA -0.155 4.485 4.640 -0.000 0.000 0.239 8 D C -1.351 175.007 176.300 0.098 0.000 1.125 8 D CA 0.252 54.329 54.000 0.127 0.000 0.681 8 D CB -0.836 40.039 40.800 0.126 0.000 1.070 8 D HN 0.226 nan 8.370 nan 0.000 0.432 9 V N 1.498 121.448 119.914 0.060 0.000 2.614 9 V HA 0.242 4.362 4.120 -0.000 0.000 0.291 9 V C 0.976 177.051 176.094 -0.031 0.000 1.049 9 V CA -0.309 62.005 62.300 0.024 0.000 1.038 9 V CB 1.518 33.340 31.823 -0.000 0.000 0.980 9 V HN 0.410 nan 8.190 nan 0.000 0.481 10 N N 3.686 122.309 118.700 -0.128 0.000 2.564 10 N HA 0.196 4.935 4.740 -0.000 0.000 0.248 10 N C 0.850 176.230 175.510 -0.217 0.000 0.986 10 N CA -0.403 52.508 53.050 -0.232 0.000 0.921 10 N CB 1.454 39.642 38.487 -0.497 0.000 1.136 10 N HN 0.600 nan 8.380 nan 0.000 0.509 11 E N 1.896 122.027 120.200 -0.115 0.000 2.110 11 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 11 E C 0.289 176.844 176.600 -0.075 0.000 0.988 11 E CA 1.249 57.602 56.400 -0.078 0.000 0.804 11 E CB 0.275 29.948 29.700 -0.046 0.000 0.745 11 E HN 0.602 nan 8.360 nan 0.000 0.458 12 D N 0.124 120.477 120.400 -0.078 0.000 2.144 12 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 12 D C 1.750 178.017 176.300 -0.056 0.000 0.978 12 D CA 0.799 54.768 54.000 -0.051 0.000 0.833 12 D CB 0.073 40.854 40.800 -0.031 0.000 0.961 12 D HN 0.009 nan 8.370 nan 0.000 0.470 13 R N -0.391 120.036 120.500 -0.123 0.000 2.280 13 R HA 0.234 4.574 4.340 -0.000 0.000 0.195 13 R C 0.988 177.246 176.300 -0.070 0.000 0.935 13 R CA 0.561 56.611 56.100 -0.083 0.000 1.033 13 R CB -0.198 30.045 30.300 -0.094 0.000 0.964 13 R HN 0.117 nan 8.270 nan 0.000 0.489 14 G N 2.999 111.726 108.800 -0.121 0.000 2.333 14 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.296 14 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.296 14 G C -0.456 174.461 174.900 0.029 0.000 1.059 14 G CA 1.044 46.117 45.100 -0.044 0.000 1.050 14 G HN 0.715 nan 8.290 nan 0.000 0.508 15 H N -2.642 116.443 119.070 0.024 0.000 2.985 15 H HA 0.822 5.378 4.556 -0.000 0.000 0.360 15 H C -0.468 174.863 175.328 0.005 0.000 1.221 15 H CA -0.637 55.423 56.048 0.019 0.000 1.121 15 H CB 0.885 30.661 29.762 0.024 0.000 1.854 15 H HN 0.092 nan 8.280 nan 0.000 0.551 16 T N 1.724 116.432 114.554 0.256 0.000 2.758 16 T HA 0.342 4.692 4.350 -0.000 0.000 0.285 16 T C 1.469 176.280 174.700 0.185 0.000 0.981 16 T CA -0.055 62.159 62.100 0.189 0.000 0.965 16 T CB 1.278 70.219 68.868 0.122 0.000 0.927 16 T HN 0.905 nan 8.240 nan 0.000 0.448 17 G N 2.589 111.495 108.800 0.177 0.000 2.440 17 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.218 17 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.218 17 G C 0.255 175.213 174.900 0.098 0.000 1.154 17 G CA 0.768 45.917 45.100 0.082 0.000 0.767 17 G HN 0.539 nan 8.290 nan 0.000 0.552 18 L N 0.173 121.507 121.223 0.185 0.000 2.516 18 L HA 0.589 4.929 4.340 -0.000 0.000 0.267 18 L C -1.169 175.912 176.870 0.352 0.000 0.957 18 L CA -0.597 54.388 54.840 0.242 0.000 0.860 18 L CB 2.477 44.648 42.059 0.187 0.000 1.265 18 L HN -0.123 nan 8.230 nan 0.000 0.403 19 V N 4.143 124.255 119.914 0.329 0.000 2.398 19 V HA 0.473 4.592 4.120 -0.000 0.000 0.286 19 V C -0.157 176.135 176.094 0.329 0.000 1.026 19 V CA -0.568 61.914 62.300 0.304 0.000 0.868 19 V CB 1.593 33.541 31.823 0.208 0.000 0.982 19 V HN 0.796 nan 8.190 nan 0.000 0.443 20 E N 3.872 124.239 120.200 0.280 0.000 2.156 20 E HA 0.700 5.050 4.350 -0.000 0.000 0.279 20 E C -0.610 175.996 176.600 0.010 0.000 0.965 20 E CA -0.648 55.782 56.400 0.050 0.000 0.789 20 E CB 1.487 31.321 29.700 0.224 0.000 1.098 20 E HN 0.825 nan 8.360 nan 0.000 0.397 21 A N 4.330 127.130 122.820 -0.034 0.000 2.522 21 A HA 0.625 4.945 4.320 -0.000 0.000 0.285 21 A C 0.513 178.120 177.584 0.037 0.000 1.198 21 A CA 0.077 52.138 52.037 0.040 0.000 0.742 21 A CB 0.727 19.803 19.000 0.127 0.000 1.176 21 A HN 0.986 nan 8.150 nan 0.000 0.444 22 G N 2.186 110.961 108.800 -0.042 0.000 2.596 22 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.304 22 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.304 22 G C 0.449 175.302 174.900 -0.077 0.000 1.189 22 G CA 0.865 45.938 45.100 -0.045 0.000 0.986 22 G HN 0.616 nan 8.290 nan 0.000 0.548 23 D N 0.737 121.173 120.400 0.060 0.000 2.339 23 D HA 0.306 4.946 4.640 -0.000 0.000 0.217 23 D C 0.528 176.600 176.300 -0.379 0.000 1.050 23 D CA 0.388 54.320 54.000 -0.112 0.000 0.856 23 D CB 0.068 40.733 40.800 -0.226 0.000 0.922 23 D HN 0.171 nan 8.370 nan 0.000 0.518 24 F N 0.010 119.900 119.950 -0.101 0.000 2.450 24 F HA 0.386 4.913 4.527 0.000 0.000 0.332 24 F C -0.285 175.275 175.800 -0.400 0.000 1.093 24 F CA -0.931 57.017 58.000 -0.088 0.000 1.003 24 F CB 1.154 40.188 39.000 0.057 0.000 1.151 24 F HN -0.249 nan 8.300 nan 0.000 0.474 25 Y N 1.609 121.927 120.300 0.029 0.000 2.338 25 Y HA 0.439 4.989 4.550 -0.000 0.000 0.333 25 Y C -1.234 174.577 175.900 -0.149 0.000 0.968 25 Y CA -1.134 56.987 58.100 0.035 0.000 1.123 25 Y CB 1.204 39.666 38.460 0.003 0.000 1.165 25 Y HN 0.415 nan 8.280 nan 0.000 0.452 26 Y N 3.727 124.170 120.300 0.238 0.000 2.331 26 Y HA 0.505 5.055 4.550 -0.000 0.000 0.338 26 Y C -0.476 175.509 175.900 0.142 0.000 0.976 26 Y CA -0.793 57.410 58.100 0.171 0.000 1.137 26 Y CB 1.015 39.547 38.460 0.120 0.000 1.172 26 Y HN 0.438 nan 8.280 nan 0.000 0.478 27 L N 3.968 125.311 121.223 0.201 0.000 2.312 27 L HA 0.271 4.611 4.340 -0.000 0.000 0.281 27 L C 0.577 177.495 176.870 0.081 0.000 1.070 27 L CA -0.277 54.636 54.840 0.123 0.000 0.805 27 L CB 0.615 42.727 42.059 0.088 0.000 1.174 27 L HN 0.695 nan 8.230 nan 0.000 0.434 28 N N 1.446 120.138 118.700 -0.014 0.000 2.371 28 N HA -0.034 4.706 4.740 -0.000 0.000 0.243 28 N C -0.677 174.727 175.510 -0.177 0.000 1.287 28 N CA -0.445 52.510 53.050 -0.159 0.000 0.911 28 N CB 0.567 38.803 38.487 -0.419 0.000 1.142 28 N HN 0.444 nan 8.380 nan 0.000 0.451 29 Y N -0.229 119.997 120.300 -0.123 0.000 2.805 29 Y HA 0.157 4.707 4.550 0.000 0.000 0.337 29 Y C -0.293 175.533 175.900 -0.125 0.000 1.252 29 Y CA -1.086 56.943 58.100 -0.120 0.000 1.515 29 Y CB -0.120 38.263 38.460 -0.128 0.000 1.305 29 Y HN 0.135 nan 8.280 nan 0.000 0.600 30 C N 5.085 124.395 119.300 0.016 0.000 2.456 30 C HA 0.813 5.272 4.460 -0.000 0.000 0.325 30 C C -0.143 174.853 174.990 0.010 0.000 1.217 30 C CA -0.939 58.063 59.018 -0.028 0.000 1.687 30 C CB 0.978 28.729 27.740 0.017 0.000 2.270 30 C HN 0.898 nan 8.230 nan 0.000 0.499 31 V N 1.812 121.726 119.914 -0.000 0.000 3.114 31 V HA 1.014 5.134 4.120 -0.000 0.000 0.308 31 V C -0.170 175.906 176.094 -0.029 0.000 1.168 31 V CA 0.479 62.760 62.300 -0.031 0.000 1.015 31 V CB 2.389 34.195 31.823 -0.028 0.000 1.050 31 V HN 1.221 nan 8.190 nan 0.000 0.433 32 G N 1.620 110.394 108.800 -0.043 0.000 2.523 32 G HA2 0.442 4.402 3.960 -0.000 0.000 0.291 32 G HA3 0.442 4.402 3.960 -0.000 0.000 0.291 32 G C -0.761 174.113 174.900 -0.043 0.000 1.450 32 G CA -0.202 44.878 45.100 -0.034 0.000 0.790 32 G HN 0.985 nan 8.290 nan 0.000 0.496 33 N N -1.280 117.400 118.700 -0.032 0.000 2.725 33 N HA -0.158 4.582 4.740 -0.000 0.000 0.251 33 N C 0.536 176.019 175.510 -0.045 0.000 1.031 33 N CA 1.045 54.078 53.050 -0.029 0.000 0.720 33 N CB -1.215 37.257 38.487 -0.025 0.000 0.930 33 N HN 0.707 nan 8.380 nan 0.000 0.543 34 V N -0.912 118.963 119.914 -0.065 0.000 2.924 34 V HA 0.494 4.613 4.120 -0.000 0.000 0.305 34 V C 1.843 177.906 176.094 -0.051 0.000 1.073 34 V CA 0.792 63.030 62.300 -0.103 0.000 1.098 34 V CB 1.168 32.865 31.823 -0.209 0.000 1.000 34 V HN 0.676 nan 8.190 nan 0.000 0.484 35 G N 2.427 111.201 108.800 -0.044 0.000 2.225 35 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.254 35 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.254 35 G C 0.202 175.114 174.900 0.021 0.000 0.988 35 G CA 0.439 45.550 45.100 0.019 0.000 0.625 35 G HN 0.676 nan 8.290 nan 0.000 0.527 36 Q N 0.650 120.450 119.800 0.000 0.000 2.171 36 Q HA 0.495 4.835 4.340 -0.000 0.000 0.217 36 Q C 0.429 176.433 176.000 0.006 0.000 0.995 36 Q CA -0.285 55.521 55.803 0.005 0.000 0.979 36 Q CB 0.588 29.324 28.738 -0.004 0.000 1.152 36 Q HN 0.513 nan 8.270 nan 0.000 0.525 37 D N -0.344 120.061 120.400 0.008 0.000 2.393 37 D HA -0.075 4.565 4.640 -0.000 0.000 0.246 37 D C 0.710 177.009 176.300 -0.001 0.000 1.275 37 D CA -0.328 53.680 54.000 0.013 0.000 0.979 37 D CB 0.549 41.358 40.800 0.015 0.000 1.101 37 D HN 0.461 nan 8.370 nan 0.000 0.505 38 I N -0.389 120.187 120.570 0.010 0.000 2.286 38 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 38 I C 2.064 178.134 176.117 -0.078 0.000 1.115 38 I CA 1.591 62.888 61.300 -0.004 0.000 1.392 38 I CB -0.534 37.499 38.000 0.055 0.000 1.065 38 I HN 0.642 nan 8.210 nan 0.000 0.418 39 E N -0.128 120.040 120.200 -0.052 0.000 2.051 39 E HA -0.203 4.146 4.350 -0.000 0.000 0.192 39 E C 2.169 178.717 176.600 -0.086 0.000 0.991 39 E CA 1.609 57.966 56.400 -0.072 0.000 0.799 39 E CB -0.061 29.623 29.700 -0.027 0.000 0.748 39 E HN 0.578 nan 8.360 nan 0.000 0.449 40 S N 0.789 116.457 115.700 -0.054 0.000 2.382 40 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 40 S C 1.898 176.455 174.600 -0.072 0.000 1.027 40 S CA 1.194 59.366 58.200 -0.047 0.000 0.991 40 S CB -0.247 62.939 63.200 -0.024 0.000 0.823 40 S HN 0.343 nan 8.310 nan 0.000 0.469 41 Q N 0.317 120.065 119.800 -0.087 0.000 2.172 41 Q HA 0.062 4.402 4.340 -0.000 0.000 0.200 41 Q C 2.118 178.033 176.000 -0.142 0.000 0.964 41 Q CA 0.871 56.627 55.803 -0.079 0.000 0.855 41 Q CB -0.326 28.387 28.738 -0.042 0.000 0.918 41 Q HN 0.542 nan 8.270 nan 0.000 0.444 42 I N 0.944 121.295 120.570 -0.366 0.000 2.202 42 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 42 I C 1.673 177.499 176.117 -0.485 0.000 1.091 42 I CA 1.254 62.102 61.300 -0.754 0.000 1.368 42 I CB -0.278 37.172 38.000 -0.917 0.000 1.058 42 I HN 0.226 nan 8.210 nan 0.000 0.410 43 N N 0.521 119.097 118.700 -0.206 0.000 2.104 43 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 43 N C 1.947 177.459 175.510 0.004 0.000 1.024 43 N CA 1.312 54.349 53.050 -0.022 0.000 0.853 43 N CB -0.319 38.180 38.487 0.019 0.000 1.008 43 N HN 0.405 nan 8.380 nan 0.000 0.424 44 G N 0.381 109.162 108.800 -0.032 0.000 2.408 44 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 44 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 44 G C 1.549 176.453 174.900 0.008 0.000 1.150 44 G CA 0.819 45.915 45.100 -0.006 0.000 0.776 44 G HN 0.384 nan 8.290 nan 0.000 0.542 45 A N 0.620 123.430 122.820 -0.017 0.000 1.877 45 A HA 0.131 4.451 4.320 -0.000 0.000 0.216 45 A C 2.127 179.778 177.584 0.111 0.000 1.186 45 A CA 1.370 53.417 52.037 0.018 0.000 0.620 45 A CB -0.523 18.514 19.000 0.061 0.000 0.822 45 A HN 0.244 nan 8.150 nan 0.000 0.443 46 F N 0.865 120.892 119.950 0.127 0.000 2.171 46 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 46 F C 2.016 177.831 175.800 0.025 0.000 1.090 46 F CA 0.975 59.033 58.000 0.096 0.000 1.293 46 F CB -0.904 38.163 39.000 0.111 0.000 1.013 46 F HN 0.221 nan 8.300 nan 0.000 0.486 47 D N 0.212 120.727 120.400 0.192 0.000 2.104 47 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 47 D C 1.299 177.635 176.300 0.061 0.000 0.994 47 D CA 0.897 54.951 54.000 0.090 0.000 0.830 47 D CB -0.467 40.366 40.800 0.055 0.000 0.959 47 D HN 0.392 nan 8.370 nan 0.000 0.452 51 R N 1.827 122.309 120.500 -0.029 0.000 2.073 51 R HA 0.002 4.342 4.340 -0.000 0.000 0.234 51 R C 2.139 178.413 176.300 -0.044 0.000 1.134 51 R CA 1.630 57.711 56.100 -0.032 0.000 0.952 51 R CB 0.094 30.386 30.300 -0.013 0.000 0.850 51 R HN -0.034 nan 8.270 nan 0.000 0.433 52 R N 0.171 120.650 120.500 -0.034 0.000 2.073 52 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 52 R C 2.413 178.653 176.300 -0.098 0.000 1.134 52 R CA 1.513 57.589 56.100 -0.040 0.000 0.952 52 R CB -0.370 29.924 30.300 -0.008 0.000 0.850 52 R HN 0.231 nan 8.270 nan 0.000 0.433 53 L N 0.126 121.283 121.223 -0.109 0.000 2.079 53 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 53 L C 2.570 179.315 176.870 -0.209 0.000 1.081 53 L CA 1.229 55.960 54.840 -0.182 0.000 0.752 53 L CB -0.545 41.413 42.059 -0.168 0.000 0.896 53 L HN 0.279 nan 8.230 nan 0.000 0.433 54 A N -0.027 122.702 122.820 -0.152 0.000 2.019 54 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 54 A C 2.230 179.723 177.584 -0.151 0.000 1.164 54 A CA 1.168 53.122 52.037 -0.138 0.000 0.644 54 A CB -0.634 18.308 19.000 -0.095 0.000 0.805 54 A HN 0.398 nan 8.150 nan 0.000 0.449 55 L N -0.356 120.767 121.223 -0.168 0.000 2.187 55 L HA -0.139 4.201 4.340 -0.000 0.000 0.213 55 L C 1.789 178.475 176.870 -0.307 0.000 1.100 55 L CA 1.406 56.128 54.840 -0.197 0.000 0.765 55 L CB -0.305 41.633 42.059 -0.202 0.000 0.904 55 L HN 0.468 nan 8.230 nan 0.000 0.437 56 V N -4.401 115.296 119.914 -0.361 0.000 3.176 56 V HA 0.536 4.656 4.120 -0.000 0.000 0.332 56 V C 1.068 176.996 176.094 -0.276 0.000 1.414 56 V CA 0.112 62.201 62.300 -0.352 0.000 1.133 56 V CB -0.135 31.415 31.823 -0.455 0.000 1.088 56 V HN 0.387 nan 8.190 nan 0.000 0.473 57 G N 0.926 109.592 108.800 -0.223 0.000 2.176 57 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.252 57 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.252 57 G C -0.198 174.571 174.900 -0.217 0.000 1.024 57 G CA 0.749 45.739 45.100 -0.183 0.000 0.755 57 G HN 0.593 nan 8.290 nan 0.000 0.507 58 L N -0.150 120.914 121.223 -0.265 0.000 2.313 58 L HA 0.875 5.215 4.340 -0.000 0.000 0.268 58 L C 1.028 177.771 176.870 -0.211 0.000 1.010 58 L CA -0.337 54.339 54.840 -0.273 0.000 0.814 58 L CB 2.063 43.884 42.059 -0.396 0.000 1.304 58 L HN 0.411 nan 8.230 nan 0.000 0.441 59 T N -3.023 111.415 114.554 -0.192 0.000 2.773 59 T HA 0.412 4.762 4.350 -0.000 0.000 0.278 59 T C 0.947 175.531 174.700 -0.192 0.000 1.011 59 T CA -0.851 61.141 62.100 -0.181 0.000 1.014 59 T CB 0.871 69.639 68.868 -0.166 0.000 1.293 59 T HN 0.412 nan 8.240 nan 0.000 0.554 60 L N 0.137 121.203 121.223 -0.262 0.000 2.261 60 L HA -0.060 4.280 4.340 -0.000 0.000 0.216 60 L C 2.295 179.060 176.870 -0.174 0.000 1.114 60 L CA 1.576 56.204 54.840 -0.352 0.000 0.777 60 L CB -0.679 40.871 42.059 -0.849 0.000 0.910 60 L HN 0.792 nan 8.230 nan 0.000 0.440 61 D N 0.155 120.470 120.400 -0.141 0.000 2.221 61 D HA -0.162 4.478 4.640 -0.000 0.000 0.204 61 D C 1.970 178.255 176.300 -0.026 0.000 0.982 61 D CA 1.124 55.084 54.000 -0.065 0.000 0.857 61 D CB 0.218 40.967 40.800 -0.086 0.000 0.934 61 D HN 0.296 nan 8.370 nan 0.000 0.475 62 A N -0.451 122.339 122.820 -0.050 0.000 2.218 62 A HA 0.189 4.509 4.320 -0.000 0.000 0.209 62 A C 0.687 178.292 177.584 0.035 0.000 1.168 62 A CA -0.134 51.887 52.037 -0.027 0.000 0.804 62 A CB 0.265 19.194 19.000 -0.117 0.000 0.834 62 A HN 0.061 nan 8.150 nan 0.000 0.482 63 V N 1.542 121.492 119.914 0.060 0.000 2.470 63 V HA 0.106 4.226 4.120 -0.000 0.000 0.276 63 V C 1.543 177.712 176.094 0.125 0.000 1.040 63 V CA 0.589 62.958 62.300 0.116 0.000 1.008 63 V CB 1.073 33.014 31.823 0.196 0.000 0.990 63 V HN 0.423 nan 8.190 nan 0.000 0.477 64 V N 1.187 121.170 119.914 0.114 0.000 3.431 64 V HA 0.331 4.451 4.120 -0.000 0.000 0.253 64 V C 0.425 176.570 176.094 0.085 0.000 1.184 64 V CA 0.628 62.985 62.300 0.096 0.000 1.104 64 V CB 0.442 32.327 31.823 0.104 0.000 0.799 64 V HN 0.773 nan 8.190 nan 0.000 0.462 68 C N 2.303 121.628 119.300 0.042 0.000 2.281 68 C HA 0.620 5.080 4.460 -0.000 0.000 0.325 68 C C -0.206 174.712 174.990 -0.120 0.000 1.282 68 C CA -0.679 58.297 59.018 -0.070 0.000 1.640 68 C CB -0.294 27.581 27.740 0.226 0.000 2.288 68 C HN 0.379 nan 8.230 nan 0.000 0.507 69 L N 4.010 124.986 121.223 -0.411 0.000 2.287 69 L HA 0.597 4.937 4.340 -0.000 0.000 0.287 69 L C -0.402 176.384 176.870 -0.141 0.000 1.022 69 L CA 0.037 54.784 54.840 -0.156 0.000 0.814 69 L CB 0.154 42.187 42.059 -0.044 0.000 1.217 69 L HN 0.529 nan 8.230 nan 0.000 0.420 70 F N 2.109 122.140 119.950 0.135 0.000 2.508 70 F HA 0.465 4.992 4.527 -0.000 0.000 0.325 70 F C 1.347 177.241 175.800 0.157 0.000 1.090 70 F CA -0.711 57.444 58.000 0.258 0.000 0.945 70 F CB 1.833 40.954 39.000 0.202 0.000 1.156 70 F HN 0.447 nan 8.300 nan 0.000 0.463 71 R N 0.498 121.291 120.500 0.489 0.000 2.115 71 R HA -0.080 4.259 4.340 -0.000 0.000 0.226 71 R C -0.419 176.021 176.300 0.233 0.000 1.100 71 R CA 1.316 57.587 56.100 0.285 0.000 0.980 71 R CB 0.079 30.595 30.300 0.360 0.000 0.875 71 R HN 0.620 nan 8.270 nan 0.000 0.445 72 D N -0.080 120.509 120.400 0.315 0.000 2.421 72 D HA 0.008 4.648 4.640 -0.000 0.000 0.254 72 D C 0.266 176.648 176.300 0.137 0.000 1.238 72 D CA -0.270 53.870 54.000 0.233 0.000 0.919 72 D CB 1.941 42.872 40.800 0.218 0.000 1.152 72 D HN -0.086 nan 8.370 nan 0.000 0.552 73 V N 4.345 124.252 119.914 -0.012 0.000 2.913 73 V HA -0.082 4.038 4.120 -0.000 0.000 0.260 73 V C 1.061 176.837 176.094 -0.531 0.000 1.098 73 V CA 1.054 63.115 62.300 -0.399 0.000 1.121 73 V CB -0.430 31.206 31.823 -0.312 0.000 0.714 73 V HN 0.589 nan 8.190 nan 0.000 0.487 74 W N 0.024 121.191 121.300 -0.223 0.000 2.747 74 W HA -0.022 4.637 4.660 -0.001 0.000 0.244 74 W C 1.938 178.336 176.519 -0.202 0.000 1.270 74 W CA 0.466 57.703 57.345 -0.180 0.000 1.333 74 W CB -0.523 28.882 29.460 -0.092 0.000 1.139 74 W HN 0.278 nan 8.180 nan 0.000 0.662 75 N N 0.369 118.995 118.700 -0.122 0.000 2.461 75 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 75 N C 1.500 176.881 175.510 -0.214 0.000 1.134 75 N CA 0.606 53.605 53.050 -0.084 0.000 0.878 75 N CB -0.285 38.283 38.487 0.136 0.000 0.972 75 N HN 0.264 nan 8.380 nan 0.000 0.456 76 I N 1.780 122.034 120.570 -0.527 0.000 2.143 76 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 76 I C -0.675 175.399 176.117 -0.072 0.000 1.068 76 I CA 1.676 62.776 61.300 -0.332 0.000 1.326 76 I CB -1.283 36.507 38.000 -0.352 0.000 1.028 76 I HN 0.078 nan 8.210 nan 0.000 0.412 77 P HA -0.080 nan 4.420 nan 0.000 0.219 77 P C 0.780 178.089 177.300 0.014 0.000 1.146 77 P CA 0.896 63.991 63.100 -0.008 0.000 0.808 77 P CB -0.052 31.653 31.700 0.008 0.000 0.779 84 K N 1.645 122.131 120.400 0.144 0.000 2.148 84 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 84 K C 1.501 178.219 176.600 0.196 0.000 1.050 84 K CA 1.295 57.704 56.287 0.203 0.000 0.942 84 K CB 0.057 32.617 32.500 0.100 0.000 0.724 84 K HN 0.355 nan 8.250 nan 0.000 0.446 85 E N 0.363 120.656 120.200 0.156 0.000 2.106 85 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 85 E C 1.888 178.554 176.600 0.110 0.000 0.984 85 E CA 0.990 57.462 56.400 0.119 0.000 0.806 85 E CB 0.122 29.884 29.700 0.103 0.000 0.750 85 E HN 0.270 nan 8.360 nan 0.000 0.458 86 R N -0.903 119.687 120.500 0.150 0.000 2.254 86 R HA 0.118 4.458 4.340 -0.000 0.000 0.193 86 R C 1.314 177.573 176.300 -0.069 0.000 0.929 86 R CA 0.113 56.228 56.100 0.025 0.000 1.038 86 R CB 0.259 30.539 30.300 -0.033 0.000 1.009 86 R HN 0.056 nan 8.270 nan 0.000 0.512 87 F N 2.224 122.158 119.950 -0.027 0.000 2.727 87 F HA 0.071 4.598 4.527 0.000 0.000 0.302 87 F C 0.063 175.806 175.800 -0.096 0.000 1.097 87 F CA -0.650 57.322 58.000 -0.048 0.000 1.330 87 F CB -0.357 38.674 39.000 0.052 0.000 1.084 87 F HN 0.055 nan 8.300 nan 0.000 0.578 88 N N 0.434 119.181 118.700 0.079 0.000 2.770 88 N HA -0.195 4.545 4.740 -0.000 0.000 0.283 88 N C 1.018 176.454 175.510 -0.124 0.000 1.009 88 N CA 0.865 53.911 53.050 -0.007 0.000 0.828 88 N CB -1.641 36.830 38.487 -0.027 0.000 0.939 88 N HN 0.564 nan 8.380 nan 0.000 0.580 89 G N -0.805 107.837 108.800 -0.264 0.000 2.179 89 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.260 89 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.260 89 G C -0.054 174.393 174.900 -0.754 0.000 0.977 89 G CA 0.389 45.202 45.100 -0.478 0.000 0.641 89 G HN 0.809 nan 8.290 nan 0.000 0.533 90 R N -0.018 120.085 120.500 -0.662 0.000 2.358 90 R HA 0.538 4.878 4.340 -0.000 0.000 0.309 90 R C -1.179 174.965 176.300 -0.260 0.000 1.026 90 R CA -0.587 55.270 56.100 -0.406 0.000 0.909 90 R CB 0.851 31.060 30.300 -0.151 0.000 1.153 90 R HN 0.224 nan 8.270 nan 0.000 0.515 91 Y N 1.834 122.147 120.300 0.021 0.000 2.387 91 Y HA 0.439 4.989 4.550 0.000 0.000 0.336 91 Y C -1.727 174.133 175.900 -0.066 0.000 1.067 91 Y CA -3.122 54.927 58.100 -0.085 0.000 1.114 91 Y CB 0.517 38.902 38.460 -0.125 0.000 1.208 91 Y HN 0.422 nan 8.280 nan 0.000 0.458 92 P HA 0.393 nan 4.420 nan 0.000 0.276 92 P C -0.894 176.422 177.300 0.028 0.000 1.252 92 P CA -0.678 62.446 63.100 0.041 0.000 0.802 92 P CB 0.643 32.352 31.700 0.014 0.000 1.035 93 A N 1.826 124.668 122.820 0.036 0.000 2.445 93 A HA 0.511 4.831 4.320 -0.000 0.000 0.242 93 A C 0.476 178.076 177.584 0.026 0.000 1.075 93 A CA 0.121 52.174 52.037 0.027 0.000 0.777 93 A CB -0.222 18.797 19.000 0.031 0.000 1.013 93 A HN 0.740 nan 8.150 nan 0.000 0.493 94 R N 0.611 121.123 120.500 0.020 0.000 2.752 94 R HA 0.745 5.085 4.340 -0.000 0.000 0.271 94 R C -1.239 175.084 176.300 0.038 0.000 1.026 94 R CA -0.924 55.198 56.100 0.036 0.000 0.901 94 R CB 1.324 31.647 30.300 0.038 0.000 1.243 94 R HN 0.776 nan 8.270 nan 0.000 0.463 95 K N 0.476 120.911 120.400 0.057 0.000 2.512 95 K HA 0.591 4.911 4.320 -0.000 0.000 0.263 95 K C -1.509 175.149 176.600 0.096 0.000 0.966 95 K CA -0.930 55.390 56.287 0.054 0.000 0.851 95 K CB 2.496 35.016 32.500 0.034 0.000 1.395 95 K HN 0.531 nan 8.250 nan 0.000 0.440 96 S N 1.311 117.071 115.700 0.100 0.000 2.513 96 S HA 0.611 5.081 4.470 -0.000 0.000 0.299 96 S C -0.763 173.906 174.600 0.116 0.000 1.087 96 S CA -0.780 57.535 58.200 0.192 0.000 1.012 96 S CB 0.722 64.070 63.200 0.246 0.000 1.044 96 S HN 0.524 nan 8.310 nan 0.000 0.485 97 I N 1.843 122.511 120.570 0.162 0.000 2.582 97 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 97 I C -0.377 175.802 176.117 0.103 0.000 1.066 97 I CA -0.509 60.833 61.300 0.070 0.000 1.053 97 I CB 2.247 40.259 38.000 0.021 0.000 1.241 97 I HN 0.518 nan 8.210 nan 0.000 0.421 98 Q N 4.056 123.873 119.800 0.028 0.000 2.274 98 Q HA 0.512 4.852 4.340 -0.000 0.000 0.256 98 Q C -0.917 175.034 176.000 -0.081 0.000 0.927 98 Q CA -0.087 55.725 55.803 0.016 0.000 0.939 98 Q CB 1.522 30.262 28.738 0.002 0.000 1.201 98 Q HN 0.692 nan 8.270 nan 0.000 0.426 99 T N 2.304 116.737 114.554 -0.201 0.000 2.894 99 T HA 0.290 4.640 4.350 -0.000 0.000 0.309 99 T C -1.232 173.152 174.700 -0.527 0.000 1.208 99 T CA -0.677 61.220 62.100 -0.339 0.000 1.016 99 T CB 1.611 70.246 68.868 -0.389 0.000 1.192 99 T HN 0.629 nan 8.240 nan 0.000 0.491 100 E N 1.230 121.204 120.200 -0.376 0.000 2.392 100 E HA 0.557 4.907 4.350 -0.000 0.000 0.259 100 E C -0.976 175.309 176.600 -0.525 0.000 1.108 100 E CA 0.178 56.378 56.400 -0.332 0.000 0.916 100 E CB 0.292 29.912 29.700 -0.132 0.000 0.989 100 E HN 0.423 nan 8.360 nan 0.000 0.432 101 F N -0.109 119.834 119.950 -0.012 0.000 2.556 101 F HA 0.515 5.043 4.527 0.001 0.000 0.327 101 F C 0.647 176.447 175.800 -0.001 0.000 1.059 101 F CA -1.130 56.849 58.000 -0.034 0.000 0.953 101 F CB 1.455 40.427 39.000 -0.046 0.000 1.227 101 F HN 0.445 nan 8.300 nan 0.000 0.478 102 A N 1.120 124.059 122.820 0.199 0.000 2.916 102 A HA 0.275 4.595 4.320 -0.000 0.000 0.254 102 A C -0.669 177.019 177.584 0.175 0.000 1.544 102 A CA 0.445 52.561 52.037 0.131 0.000 1.224 102 A CB -1.581 17.469 19.000 0.084 0.000 1.012 102 A HN 0.818 nan 8.150 nan 0.000 0.636 103 H N -0.123 118.999 119.070 0.087 0.000 3.046 103 H HA 0.364 4.920 4.556 -0.000 0.000 0.363 103 H C -0.040 175.310 175.328 0.035 0.000 1.203 103 H CA -0.734 55.329 56.048 0.026 0.000 1.169 103 H CB 0.854 30.569 29.762 -0.079 0.000 1.851 103 H HN 0.538 nan 8.280 nan 0.000 0.546 104 H N 2.372 121.275 119.070 -0.279 0.000 2.948 104 H HA 0.217 4.773 4.556 -0.000 0.000 0.351 104 H C 0.216 175.622 175.328 0.131 0.000 1.079 104 H CA 0.441 56.447 56.048 -0.071 0.000 1.407 104 H CB 0.614 30.288 29.762 -0.146 0.000 1.373 104 H HN 0.695 nan 8.280 nan 0.000 0.605 105 G N 0.919 109.841 108.800 0.203 0.000 2.630 105 G HA2 0.485 4.445 3.960 -0.000 0.000 0.223 105 G HA3 0.485 4.445 3.960 -0.000 0.000 0.223 105 G C 0.348 175.388 174.900 0.234 0.000 1.434 105 G CA -0.155 45.055 45.100 0.183 0.000 1.057 105 G HN 1.141 nan 8.290 nan 0.000 0.570 106 G N -0.631 108.270 108.800 0.169 0.000 2.601 106 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.252 106 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.252 106 G C -2.519 172.474 174.900 0.156 0.000 1.294 106 G CA -0.123 45.065 45.100 0.146 0.000 0.912 106 G HN 0.764 nan 8.290 nan 0.000 0.574 107 P HA 0.410 nan 4.420 nan 0.000 0.261 107 P C 0.133 177.542 177.300 0.181 0.000 1.183 107 P CA 0.844 64.015 63.100 0.118 0.000 0.761 107 P CB 0.340 32.087 31.700 0.078 0.000 0.785 108 Q N -0.189 119.697 119.800 0.143 0.000 2.480 108 Q HA -0.184 4.156 4.340 -0.000 0.000 0.265 108 Q C 0.778 176.879 176.000 0.169 0.000 1.072 108 Q CA 1.389 57.288 55.803 0.159 0.000 1.018 108 Q CB -2.362 26.489 28.738 0.189 0.000 1.433 108 Q HN 0.700 nan 8.270 nan 0.000 0.513 109 G N -0.424 108.446 108.800 0.117 0.000 2.562 109 G HA2 0.491 4.451 3.960 -0.000 0.000 0.275 109 G HA3 0.491 4.451 3.960 -0.000 0.000 0.275 109 G C -0.647 174.221 174.900 -0.053 0.000 1.196 109 G CA -0.721 44.370 45.100 -0.016 0.000 0.908 109 G HN 0.197 nan 8.290 nan 0.000 0.524 110 L N 0.406 121.570 121.223 -0.098 0.000 2.360 110 L HA 0.376 4.716 4.340 -0.000 0.000 0.276 110 L C 0.586 177.390 176.870 -0.111 0.000 1.121 110 L CA 0.217 54.900 54.840 -0.260 0.000 0.845 110 L CB 0.603 42.352 42.059 -0.517 0.000 1.143 110 L HN 0.477 nan 8.230 nan 0.000 0.452 111 L N 5.291 126.459 121.223 -0.091 0.000 2.749 111 L HA 0.378 4.718 4.340 -0.000 0.000 0.242 111 L C -0.449 176.549 176.870 0.215 0.000 1.103 111 L CA -0.145 54.775 54.840 0.133 0.000 0.906 111 L CB 0.228 42.373 42.059 0.142 0.000 1.228 111 L HN 0.531 nan 8.230 nan 0.000 0.517 112 F N 0.651 120.436 119.950 -0.275 0.000 2.635 112 F HA 0.499 5.026 4.527 -0.000 0.000 0.314 112 F C -1.385 174.167 175.800 -0.412 0.000 1.119 112 F CA -0.445 57.367 58.000 -0.313 0.000 1.000 112 F CB 1.553 40.351 39.000 -0.336 0.000 1.278 112 F HN -0.178 nan 8.300 nan 0.000 0.446 113 Q N 3.404 122.561 119.800 -1.073 0.000 2.495 113 Q HA 0.816 5.155 4.340 -0.000 0.000 0.287 113 Q C -1.933 173.423 176.000 -1.073 0.000 1.078 113 Q CA -1.342 53.980 55.803 -0.802 0.000 0.793 113 Q CB 3.416 31.918 28.738 -0.394 0.000 1.459 113 Q HN 0.568 nan 8.270 nan 0.000 0.422 114 V N 1.396 120.999 119.914 -0.519 0.000 2.932 114 V HA 0.519 4.639 4.120 -0.000 0.000 0.307 114 V C -1.903 174.177 176.094 -0.024 0.000 1.147 114 V CA -0.393 61.747 62.300 -0.267 0.000 0.951 114 V CB 2.148 33.928 31.823 -0.071 0.000 1.031 114 V HN 0.962 nan 8.190 nan 0.000 0.426 115 D N 3.820 124.241 120.400 0.035 0.000 2.585 115 D HA 0.920 5.560 4.640 -0.000 0.000 0.254 115 D C -0.085 176.281 176.300 0.111 0.000 1.067 115 D CA -0.056 53.994 54.000 0.084 0.000 1.090 115 D CB 1.994 42.851 40.800 0.094 0.000 1.408 115 D HN 1.117 nan 8.370 nan 0.000 0.554 116 G N -1.670 107.200 108.800 0.118 0.000 2.428 116 G HA2 0.495 4.455 3.960 -0.000 0.000 0.304 116 G HA3 0.495 4.455 3.960 -0.000 0.000 0.304 116 G C -1.940 173.012 174.900 0.086 0.000 1.303 116 G CA -0.487 44.681 45.100 0.115 0.000 0.825 116 G HN 0.559 nan 8.290 nan 0.000 0.484 117 V N -0.079 119.868 119.914 0.054 0.000 2.656 117 V HA 0.866 4.986 4.120 -0.000 0.000 0.307 117 V C 0.316 176.442 176.094 0.053 0.000 1.051 117 V CA -0.073 62.200 62.300 -0.045 0.000 0.893 117 V CB 1.263 33.026 31.823 -0.099 0.000 0.999 117 V HN 1.657 nan 8.190 nan 0.000 0.426 118 A N 3.394 126.261 122.820 0.080 0.000 2.430 118 A HA 0.952 5.272 4.320 -0.000 0.000 0.300 118 A C -1.853 175.864 177.584 0.222 0.000 1.124 118 A CA -0.642 51.471 52.037 0.127 0.000 0.766 118 A CB 1.908 20.926 19.000 0.030 0.000 1.328 118 A HN 1.062 nan 8.150 nan 0.000 0.424 119 Y N 0.260 120.538 120.300 -0.038 0.000 2.470 119 Y HA 0.630 5.180 4.550 -0.000 0.000 0.341 119 Y C -0.556 175.265 175.900 -0.131 0.000 1.021 119 Y CA -0.253 57.725 58.100 -0.202 0.000 1.025 119 Y CB 2.125 40.357 38.460 -0.380 0.000 1.266 119 Y HN 0.876 nan 8.280 nan 0.000 0.448 120 S N 5.794 121.046 115.700 -0.746 0.000 2.689 120 S HA 0.303 4.773 4.470 -0.000 0.000 0.274 120 S C -1.665 172.438 174.600 -0.828 0.000 1.176 120 S CA -0.938 56.867 58.200 -0.659 0.000 1.014 120 S CB 0.532 63.507 63.200 -0.375 0.000 1.071 120 S HN 0.782 nan 8.310 nan 0.000 0.478 121 K N 3.852 123.764 120.400 -0.812 0.000 2.416 121 K HA 0.266 4.586 4.320 -0.000 0.000 0.283 121 K C -0.192 176.238 176.600 -0.283 0.000 1.037 121 K CA 0.227 56.242 56.287 -0.452 0.000 0.995 121 K CB 0.171 32.569 32.500 -0.169 0.000 0.938 121 K HN 0.711 nan 8.250 nan 0.000 0.475 122 H N 0.000 118.986 119.070 -0.139 0.000 2.539 122 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 122 H CA 0.000 56.008 56.048 -0.067 0.000 1.023 122 H CB 0.000 29.738 29.762 -0.040 0.000 1.292 122 H HN 0.000 nan 8.280 nan 0.000 0.496