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 1zx3_1_A DATA FIRST_RESID 10 DATA SEQUENCE EVQQPDPXRK NWIXENXDSG VIYLLESWLK AKSQETGKEI SDIFANAVEF DATA SEQUENCE NIVLKDWGKE KLEETNTEYQ NQQRKLRKTY IEYYDR 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.549 176.600 -0.085 0.000 1.382 10 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 10 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 11 V N 5.935 125.749 119.914 -0.166 0.000 2.276 11 V HA 0.227 4.346 4.120 -0.000 0.000 0.249 11 V C -0.125 175.957 176.094 -0.019 0.000 1.160 11 V CA -0.038 62.157 62.300 -0.174 0.000 1.042 11 V CB 0.189 31.692 31.823 -0.534 0.000 1.224 11 V HN 0.667 nan 8.190 nan 0.000 0.496 12 Q N 5.366 125.175 119.800 0.016 0.000 2.315 12 Q HA 0.123 4.463 4.340 -0.000 0.000 0.289 12 Q C -0.121 175.921 176.000 0.071 0.000 1.044 12 Q CA 0.298 56.124 55.803 0.038 0.000 0.920 12 Q CB 0.767 29.515 28.738 0.017 0.000 1.214 12 Q HN 0.672 nan 8.270 nan 0.000 0.392 13 Q N 2.514 122.331 119.800 0.028 0.000 2.354 13 Q HA 0.288 4.628 4.340 -0.000 0.000 0.244 13 Q C -2.116 173.792 176.000 -0.154 0.000 0.969 13 Q CA -1.796 53.937 55.803 -0.117 0.000 0.885 13 Q CB -0.152 28.504 28.738 -0.136 0.000 1.241 13 Q HN 0.366 nan 8.270 nan 0.000 0.461 14 P HA 0.002 nan 4.420 nan 0.000 0.272 14 P C -0.793 176.427 177.300 -0.133 0.000 1.223 14 P CA -0.188 62.799 63.100 -0.188 0.000 0.784 14 P CB 0.404 31.972 31.700 -0.221 0.000 0.923 15 D N 2.353 122.714 120.400 -0.066 0.000 2.506 15 D HA 0.049 4.689 4.640 -0.000 0.000 0.234 15 D C -1.451 174.848 176.300 -0.002 0.000 1.143 15 D CA -0.225 53.782 54.000 0.011 0.000 0.871 15 D CB -0.509 40.369 40.800 0.129 0.000 1.190 15 D HN 0.319 nan 8.370 nan 0.000 0.459 19 K N 0.223 120.669 120.400 0.075 0.000 2.507 19 K HA 0.451 4.770 4.320 -0.000 0.000 0.284 19 K C -1.070 175.599 176.600 0.114 0.000 1.038 19 K CA -1.172 55.166 56.287 0.085 0.000 0.903 19 K CB 0.993 33.545 32.500 0.087 0.000 1.531 19 K HN 0.263 nan 8.250 nan 0.000 0.430 20 N N 0.393 119.155 118.700 0.105 0.000 2.514 20 N HA 0.125 4.864 4.740 -0.000 0.000 0.277 20 N C -1.352 174.276 175.510 0.197 0.000 1.126 20 N CA -0.069 53.053 53.050 0.120 0.000 0.978 20 N CB 0.481 39.004 38.487 0.060 0.000 1.106 20 N HN 0.478 nan 8.380 nan 0.000 0.461 21 W N 3.294 124.601 121.300 0.012 0.000 2.520 21 W HA 0.593 5.252 4.660 -0.000 0.000 0.323 21 W C -0.708 175.809 176.519 -0.003 0.000 1.062 21 W CA -0.496 56.860 57.345 0.019 0.000 1.215 21 W CB 0.603 30.095 29.460 0.053 0.000 1.340 21 W HN 0.387 nan 8.180 nan 0.000 0.516 28 S N 1.802 117.513 115.700 0.019 0.000 2.359 28 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 28 S C 2.123 176.762 174.600 0.064 0.000 1.035 28 S CA 1.231 59.452 58.200 0.034 0.000 1.018 28 S CB -0.424 62.785 63.200 0.015 0.000 0.876 28 S HN 0.686 nan 8.310 nan 0.000 0.448 29 G N 1.742 110.567 108.800 0.043 0.000 2.574 29 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 29 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 29 G C 1.436 176.407 174.900 0.117 0.000 1.173 29 G CA 1.544 46.683 45.100 0.064 0.000 0.772 29 G HN 0.458 nan 8.290 nan 0.000 0.585 30 V N 0.855 120.817 119.914 0.080 0.000 2.453 30 V HA -0.071 4.049 4.120 -0.000 0.000 0.247 30 V C 2.748 178.895 176.094 0.088 0.000 1.048 30 V CA 1.306 63.652 62.300 0.076 0.000 1.049 30 V CB -0.376 31.476 31.823 0.048 0.000 0.672 30 V HN 0.390 nan 8.190 nan 0.000 0.457 31 I N -0.667 119.954 120.570 0.085 0.000 2.127 31 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 31 I C 2.445 178.627 176.117 0.108 0.000 1.075 31 I CA 2.337 63.682 61.300 0.076 0.000 1.334 31 I CB -0.452 37.583 38.000 0.058 0.000 1.040 31 I HN 0.341 nan 8.210 nan 0.000 0.405 32 Y N 1.049 121.362 120.300 0.020 0.000 2.128 32 Y HA -0.280 4.269 4.550 -0.000 0.000 0.284 32 Y C 2.423 178.353 175.900 0.050 0.000 1.154 32 Y CA 1.570 59.687 58.100 0.028 0.000 1.149 32 Y CB -0.251 38.221 38.460 0.020 0.000 0.976 32 Y HN 0.039 nan 8.280 nan 0.000 0.505 33 L N -0.512 120.817 121.223 0.177 0.000 2.021 33 L HA -0.274 4.066 4.340 -0.000 0.000 0.215 33 L C 2.424 179.326 176.870 0.053 0.000 1.074 33 L CA 1.971 56.865 54.840 0.091 0.000 0.760 33 L CB -0.642 41.479 42.059 0.104 0.000 0.889 33 L HN 0.448 nan 8.230 nan 0.000 0.433 34 L N -0.235 121.028 121.223 0.067 0.000 2.044 34 L HA -0.177 4.163 4.340 -0.000 0.000 0.205 34 L C 2.547 179.493 176.870 0.126 0.000 1.075 34 L CA 1.665 56.578 54.840 0.122 0.000 0.747 34 L CB -0.653 41.465 42.059 0.098 0.000 0.903 34 L HN 0.221 nan 8.230 nan 0.000 0.435 35 E N -0.538 119.668 120.200 0.008 0.000 2.118 35 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 35 E C 2.196 178.746 176.600 -0.083 0.000 0.992 35 E CA 1.424 57.798 56.400 -0.042 0.000 0.804 35 E CB -0.386 29.264 29.700 -0.084 0.000 0.741 35 E HN 0.516 nan 8.360 nan 0.000 0.458 36 S N 0.675 116.267 115.700 -0.180 0.000 2.353 36 S HA -0.180 4.290 4.470 -0.000 0.000 0.222 36 S C 1.449 176.042 174.600 -0.010 0.000 1.035 36 S CA 1.358 59.454 58.200 -0.172 0.000 1.025 36 S CB -0.466 62.585 63.200 -0.248 0.000 0.902 36 S HN 0.454 nan 8.310 nan 0.000 0.440 37 W N 2.276 123.520 121.300 -0.093 0.000 2.335 37 W HA -0.123 4.537 4.660 -0.000 0.000 0.311 37 W C 1.751 178.253 176.519 -0.027 0.000 1.213 37 W CA 1.265 58.585 57.345 -0.041 0.000 1.274 37 W CB -0.625 28.829 29.460 -0.010 0.000 1.148 37 W HN 0.209 nan 8.180 nan 0.000 0.498 38 L N 0.641 121.881 121.223 0.028 0.000 1.989 38 L HA -0.277 4.062 4.340 -0.000 0.000 0.211 38 L C 2.710 179.458 176.870 -0.203 0.000 1.071 38 L CA 2.071 56.834 54.840 -0.129 0.000 0.749 38 L CB -1.162 40.927 42.059 0.050 0.000 0.890 38 L HN -0.042 nan 8.230 nan 0.000 0.431 39 K N 0.154 120.475 120.400 -0.131 0.000 2.032 39 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 39 K C 2.126 178.632 176.600 -0.156 0.000 1.048 39 K CA 1.555 57.769 56.287 -0.122 0.000 0.927 39 K CB -0.118 32.324 32.500 -0.098 0.000 0.712 39 K HN 0.303 nan 8.250 nan 0.000 0.441 40 A N 1.523 124.228 122.820 -0.191 0.000 1.877 40 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 40 A C 2.001 179.423 177.584 -0.271 0.000 1.186 40 A CA 1.456 53.373 52.037 -0.200 0.000 0.620 40 A CB -0.351 18.538 19.000 -0.185 0.000 0.822 40 A HN 0.168 nan 8.150 nan 0.000 0.443 41 K N -0.123 120.007 120.400 -0.451 0.000 2.097 41 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 41 K C 2.391 178.811 176.600 -0.300 0.000 1.050 41 K CA 1.436 57.426 56.287 -0.496 0.000 0.938 41 K CB -0.426 31.530 32.500 -0.907 0.000 0.718 41 K HN 0.519 nan 8.250 nan 0.000 0.442 42 S N 0.595 116.149 115.700 -0.244 0.000 2.414 42 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 42 S C 1.871 176.402 174.600 -0.116 0.000 1.022 42 S CA 0.755 58.864 58.200 -0.152 0.000 0.958 42 S CB 0.130 63.260 63.200 -0.117 0.000 0.797 42 S HN 0.267 nan 8.310 nan 0.000 0.493 43 Q N 0.263 119.991 119.800 -0.119 0.000 2.119 43 Q HA -0.053 4.287 4.340 -0.000 0.000 0.201 43 Q C 1.673 177.621 176.000 -0.087 0.000 0.972 43 Q CA 1.577 57.326 55.803 -0.090 0.000 0.847 43 Q CB -0.065 28.622 28.738 -0.084 0.000 0.903 43 Q HN 0.671 nan 8.270 nan 0.000 0.433 44 E N -1.219 118.916 120.200 -0.110 0.000 2.502 44 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 44 E C 0.888 177.437 176.600 -0.085 0.000 1.062 44 E CA 0.653 56.997 56.400 -0.093 0.000 0.867 44 E CB 0.445 30.080 29.700 -0.107 0.000 0.888 44 E HN 0.094 nan 8.360 nan 0.000 0.510 45 T N -2.015 112.485 114.554 -0.090 0.000 2.992 45 T HA 0.178 4.527 4.350 -0.000 0.000 0.255 45 T C 1.218 175.880 174.700 -0.063 0.000 0.938 45 T CA 0.446 62.497 62.100 -0.082 0.000 0.895 45 T CB 0.856 69.658 68.868 -0.109 0.000 1.221 45 T HN 0.285 nan 8.240 nan 0.000 0.512 46 G N 2.324 111.088 108.800 -0.060 0.000 2.189 46 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.267 46 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.267 46 G C 0.162 175.038 174.900 -0.041 0.000 0.975 46 G CA 0.506 45.579 45.100 -0.046 0.000 0.644 46 G HN 0.452 nan 8.290 nan 0.000 0.537 47 K N 1.025 121.396 120.400 -0.048 0.000 2.144 47 K HA 0.299 4.619 4.320 -0.000 0.000 0.270 47 K C 0.538 177.119 176.600 -0.031 0.000 1.005 47 K CA -0.619 55.647 56.287 -0.036 0.000 0.932 47 K CB 0.603 33.079 32.500 -0.039 0.000 1.021 47 K HN 0.255 nan 8.250 nan 0.000 0.462 48 E N 2.612 122.805 120.200 -0.012 0.000 2.437 48 E HA -0.105 4.245 4.350 -0.000 0.000 0.263 48 E C 1.582 178.186 176.600 0.008 0.000 1.030 48 E CA 0.050 56.449 56.400 -0.002 0.000 0.934 48 E CB 0.468 30.175 29.700 0.012 0.000 0.943 48 E HN 0.409 nan 8.360 nan 0.000 0.444 49 I N 1.955 122.530 120.570 0.008 0.000 2.118 49 I HA -0.344 3.826 4.170 -0.000 0.000 0.241 49 I C 2.403 178.582 176.117 0.103 0.000 1.070 49 I CA 2.006 63.323 61.300 0.029 0.000 1.327 49 I CB -1.603 36.401 38.000 0.005 0.000 1.034 49 I HN 0.470 nan 8.210 nan 0.000 0.405 50 S N 0.295 116.053 115.700 0.096 0.000 2.399 50 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 50 S C 1.563 176.265 174.600 0.170 0.000 1.022 50 S CA 1.209 59.502 58.200 0.155 0.000 0.983 50 S CB -0.457 62.807 63.200 0.106 0.000 0.803 50 S HN 0.404 nan 8.310 nan 0.000 0.480 51 D N 2.029 122.491 120.400 0.103 0.000 2.097 51 D HA 0.041 4.681 4.640 -0.000 0.000 0.197 51 D C 1.982 178.334 176.300 0.086 0.000 0.984 51 D CA 1.109 55.154 54.000 0.076 0.000 0.826 51 D CB -0.445 40.380 40.800 0.042 0.000 0.973 51 D HN 0.437 nan 8.370 nan 0.000 0.460 52 I N 0.334 120.957 120.570 0.088 0.000 2.208 52 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 52 I C 2.305 178.549 176.117 0.212 0.000 1.097 52 I CA 0.925 62.282 61.300 0.096 0.000 1.363 52 I CB -0.219 37.786 38.000 0.008 0.000 1.051 52 I HN -0.077 nan 8.210 nan 0.000 0.413 53 F N 1.351 121.363 119.950 0.103 0.000 2.074 53 F HA -0.140 4.387 4.527 -0.000 0.000 0.293 53 F C 2.587 178.418 175.800 0.050 0.000 1.116 53 F CA 1.418 59.494 58.000 0.126 0.000 1.212 53 F CB -0.309 38.749 39.000 0.097 0.000 0.998 53 F HN -0.020 nan 8.300 nan 0.000 0.471 54 A N 0.721 123.500 122.820 -0.068 0.000 1.884 54 A HA -0.388 3.932 4.320 -0.000 0.000 0.219 54 A C 1.917 179.398 177.584 -0.171 0.000 1.197 54 A CA 2.501 54.419 52.037 -0.199 0.000 0.637 54 A CB -1.610 17.363 19.000 -0.045 0.000 0.827 54 A HN 0.681 nan 8.150 nan 0.000 0.450 55 N N -0.213 118.471 118.700 -0.027 0.000 2.166 55 N HA -0.018 4.721 4.740 -0.000 0.000 0.186 55 N C 1.682 177.255 175.510 0.104 0.000 1.019 55 N CA 1.978 55.076 53.050 0.081 0.000 0.856 55 N CB -0.349 38.198 38.487 0.100 0.000 0.993 55 N HN 0.371 nan 8.380 nan 0.000 0.426 56 A N 0.098 122.927 122.820 0.014 0.000 1.930 56 A HA -0.026 4.293 4.320 -0.000 0.000 0.217 56 A C 2.366 179.852 177.584 -0.163 0.000 1.175 56 A CA 1.400 53.434 52.037 -0.005 0.000 0.627 56 A CB -0.845 18.197 19.000 0.068 0.000 0.815 56 A HN 0.215 nan 8.150 nan 0.000 0.443 57 V N 0.547 120.227 119.914 -0.390 0.000 2.490 57 V HA -0.255 3.864 4.120 -0.000 0.000 0.250 57 V C 2.535 178.458 176.094 -0.285 0.000 1.061 57 V CA 2.362 64.385 62.300 -0.463 0.000 1.064 57 V CB -0.602 30.780 31.823 -0.735 0.000 0.670 57 V HN 0.906 nan 8.190 nan 0.000 0.461 58 E N -1.019 119.065 120.200 -0.193 0.000 2.216 58 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 58 E C 2.083 178.566 176.600 -0.195 0.000 0.973 58 E CA 0.497 56.777 56.400 -0.201 0.000 0.851 58 E CB -0.207 29.365 29.700 -0.213 0.000 0.804 58 E HN 0.467 nan 8.360 nan 0.000 0.477 59 F N 2.089 121.972 119.950 -0.110 0.000 2.074 59 F HA -0.022 4.505 4.527 0.000 0.000 0.293 59 F C 2.227 177.974 175.800 -0.087 0.000 1.116 59 F CA 1.330 59.285 58.000 -0.075 0.000 1.212 59 F CB -0.267 38.703 39.000 -0.049 0.000 0.998 59 F HN 0.048 nan 8.300 nan 0.000 0.471 60 N N -0.026 118.744 118.700 0.117 0.000 2.354 60 N HA -0.002 4.738 4.740 -0.000 0.000 0.179 60 N C 1.749 177.220 175.510 -0.064 0.000 1.021 60 N CA 1.088 54.144 53.050 0.010 0.000 0.887 60 N CB 0.089 38.549 38.487 -0.044 0.000 0.974 60 N HN 0.308 nan 8.380 nan 0.000 0.437 61 I N -0.800 119.700 120.570 -0.117 0.000 3.196 61 I HA -0.012 4.158 4.170 -0.000 0.000 0.248 61 I C 1.857 177.859 176.117 -0.193 0.000 1.105 61 I CA 0.323 61.525 61.300 -0.163 0.000 1.482 61 I CB -0.278 37.597 38.000 -0.208 0.000 1.400 61 I HN -0.206 nan 8.210 nan 0.000 0.464 62 V N 1.434 121.208 119.914 -0.234 0.000 2.379 62 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 62 V C 2.377 178.396 176.094 -0.125 0.000 1.044 62 V CA 1.403 63.533 62.300 -0.282 0.000 1.036 62 V CB -0.404 31.224 31.823 -0.326 0.000 0.664 62 V HN 0.339 nan 8.190 nan 0.000 0.453 63 L N 0.816 121.977 121.223 -0.104 0.000 2.027 63 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 63 L C 2.429 179.297 176.870 -0.003 0.000 1.074 63 L CA 2.381 57.186 54.840 -0.058 0.000 0.745 63 L CB -0.864 41.106 42.059 -0.149 0.000 0.898 63 L HN 0.297 nan 8.230 nan 0.000 0.433 64 K N -0.713 119.679 120.400 -0.013 0.000 2.044 64 K HA -0.281 4.039 4.320 -0.000 0.000 0.210 64 K C 1.922 178.529 176.600 0.012 0.000 1.049 64 K CA 2.247 58.536 56.287 0.003 0.000 0.927 64 K CB -0.351 32.143 32.500 -0.010 0.000 0.713 64 K HN 0.523 nan 8.250 nan 0.000 0.443 65 D N -1.354 119.038 120.400 -0.014 0.000 2.183 65 D HA -0.107 4.532 4.640 -0.000 0.000 0.205 65 D C 1.256 177.657 176.300 0.168 0.000 0.962 65 D CA 0.807 54.815 54.000 0.013 0.000 0.849 65 D CB 0.107 40.851 40.800 -0.093 0.000 0.978 65 D HN 0.323 nan 8.370 nan 0.000 0.488 66 W N 0.793 122.065 121.300 -0.047 0.000 2.872 66 W HA 0.432 5.091 4.660 -0.000 0.000 0.266 66 W C 1.035 177.527 176.519 -0.045 0.000 1.276 66 W CA 1.054 58.372 57.345 -0.046 0.000 1.471 66 W CB -0.227 29.200 29.460 -0.056 0.000 1.071 66 W HN 0.110 nan 8.180 nan 0.000 0.619 67 G N 1.116 110.015 108.800 0.165 0.000 2.787 67 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.685 67 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.685 67 G C 0.871 175.798 174.900 0.044 0.000 1.437 67 G CA 0.018 45.160 45.100 0.070 0.000 0.872 67 G HN 0.257 nan 8.290 nan 0.000 0.566 68 K N -0.306 120.096 120.400 0.003 0.000 2.283 68 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 68 K C 1.898 178.483 176.600 -0.026 0.000 1.048 68 K CA 2.137 58.410 56.287 -0.023 0.000 0.948 68 K CB -0.076 32.406 32.500 -0.031 0.000 0.742 68 K HN 0.648 nan 8.250 nan 0.000 0.458 69 E N 2.019 122.201 120.200 -0.030 0.000 2.021 69 E HA -0.166 4.184 4.350 -0.000 0.000 0.189 69 E C 1.877 178.428 176.600 -0.082 0.000 0.980 69 E CA 0.955 57.324 56.400 -0.052 0.000 0.803 69 E CB -0.331 29.334 29.700 -0.058 0.000 0.766 69 E HN 0.339 nan 8.360 nan 0.000 0.449 70 K N 0.909 121.233 120.400 -0.127 0.000 2.147 70 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 70 K C 2.432 178.946 176.600 -0.143 0.000 1.049 70 K CA 0.615 56.746 56.287 -0.260 0.000 0.936 70 K CB -0.114 32.073 32.500 -0.522 0.000 0.722 70 K HN 0.098 nan 8.250 nan 0.000 0.446 71 L N 1.064 122.310 121.223 0.038 0.000 2.017 71 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 71 L C 2.215 179.102 176.870 0.028 0.000 1.073 71 L CA 1.751 56.665 54.840 0.124 0.000 0.745 71 L CB -0.214 41.892 42.059 0.077 0.000 0.894 71 L HN 0.244 nan 8.230 nan 0.000 0.432 72 E N -0.600 119.592 120.200 -0.014 0.000 2.106 72 E HA -0.287 4.063 4.350 -0.000 0.000 0.192 72 E C 2.039 178.629 176.600 -0.017 0.000 0.984 72 E CA 1.241 57.629 56.400 -0.020 0.000 0.806 72 E CB 0.005 29.688 29.700 -0.029 0.000 0.750 72 E HN 0.626 nan 8.360 nan 0.000 0.458 73 E N -0.121 120.054 120.200 -0.042 0.000 2.106 73 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 73 E C 1.688 178.273 176.600 -0.025 0.000 0.984 73 E CA 1.511 57.882 56.400 -0.050 0.000 0.806 73 E CB 0.095 29.737 29.700 -0.096 0.000 0.750 73 E HN 0.106 nan 8.360 nan 0.000 0.458 74 T N 1.291 115.835 114.554 -0.016 0.000 2.701 74 T HA -0.110 4.240 4.350 -0.000 0.000 0.263 74 T C 1.656 176.406 174.700 0.084 0.000 1.040 74 T CA 1.244 63.373 62.100 0.047 0.000 1.147 74 T CB -0.396 68.563 68.868 0.151 0.000 0.865 74 T HN 0.171 nan 8.240 nan 0.000 0.426 75 N N 0.903 119.642 118.700 0.066 0.000 2.094 75 N HA -0.103 4.636 4.740 -0.000 0.000 0.191 75 N C 2.064 177.641 175.510 0.112 0.000 1.023 75 N CA 1.510 54.604 53.050 0.074 0.000 0.857 75 N CB -0.889 37.615 38.487 0.028 0.000 1.013 75 N HN 0.333 nan 8.380 nan 0.000 0.426 76 T N 0.605 115.197 114.554 0.064 0.000 2.708 76 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 76 T C 1.743 176.478 174.700 0.058 0.000 1.037 76 T CA 1.352 63.481 62.100 0.049 0.000 1.146 76 T CB -0.258 68.620 68.868 0.017 0.000 0.865 76 T HN 0.247 nan 8.240 nan 0.000 0.435 77 E N 0.432 120.668 120.200 0.060 0.000 2.097 77 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 77 E C 1.786 178.444 176.600 0.097 0.000 1.000 77 E CA 1.454 57.890 56.400 0.061 0.000 0.804 77 E CB -0.527 29.207 29.700 0.056 0.000 0.740 77 E HN 0.684 nan 8.360 nan 0.000 0.454 78 Y N 0.649 120.953 120.300 0.007 0.000 2.133 78 Y HA -0.183 4.367 4.550 -0.000 0.000 0.287 78 Y C 2.187 178.089 175.900 0.003 0.000 1.134 78 Y CA 1.998 60.103 58.100 0.008 0.000 1.133 78 Y CB -0.369 38.097 38.460 0.010 0.000 0.987 78 Y HN 0.014 nan 8.280 nan 0.000 0.502 79 Q N 0.773 120.616 119.800 0.071 0.000 2.133 79 Q HA -0.238 4.102 4.340 -0.000 0.000 0.208 79 Q C 1.855 177.802 176.000 -0.088 0.000 0.991 79 Q CA 1.892 57.679 55.803 -0.026 0.000 0.867 79 Q CB -0.776 27.995 28.738 0.054 0.000 0.911 79 Q HN 0.553 nan 8.270 nan 0.000 0.417 80 N N 0.710 119.382 118.700 -0.047 0.000 2.039 80 N HA -0.151 4.589 4.740 -0.000 0.000 0.193 80 N C 1.835 177.296 175.510 -0.080 0.000 1.044 80 N CA 1.324 54.346 53.050 -0.047 0.000 0.847 80 N CB -0.396 38.080 38.487 -0.019 0.000 1.030 80 N HN 0.370 nan 8.380 nan 0.000 0.422 81 Q N 0.157 119.896 119.800 -0.102 0.000 2.096 81 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 81 Q C 1.830 177.730 176.000 -0.166 0.000 0.982 81 Q CA 1.083 56.818 55.803 -0.112 0.000 0.850 81 Q CB -0.078 28.598 28.738 -0.103 0.000 0.901 81 Q HN 0.376 nan 8.270 nan 0.000 0.422 82 Q N 0.237 119.862 119.800 -0.292 0.000 2.119 82 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 82 Q C 1.911 177.817 176.000 -0.156 0.000 0.972 82 Q CA 1.126 56.749 55.803 -0.300 0.000 0.847 82 Q CB -0.215 28.243 28.738 -0.466 0.000 0.903 82 Q HN 0.316 nan 8.270 nan 0.000 0.433 83 R N 0.900 121.330 120.500 -0.116 0.000 2.075 83 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 83 R C 2.129 178.411 176.300 -0.031 0.000 1.126 83 R CA 1.214 57.280 56.100 -0.057 0.000 0.963 83 R CB 0.136 30.412 30.300 -0.040 0.000 0.858 83 R HN 0.182 nan 8.270 nan 0.000 0.435 84 K N 0.450 120.829 120.400 -0.034 0.000 2.026 84 K HA -0.165 4.154 4.320 -0.000 0.000 0.208 84 K C 2.194 178.798 176.600 0.006 0.000 1.048 84 K CA 1.238 57.519 56.287 -0.009 0.000 0.929 84 K CB -0.507 31.987 32.500 -0.009 0.000 0.713 84 K HN 0.242 nan 8.250 nan 0.000 0.439 85 L N 0.916 122.129 121.223 -0.016 0.000 2.083 85 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 85 L C 2.995 179.895 176.870 0.050 0.000 1.083 85 L CA 1.224 56.068 54.840 0.005 0.000 0.752 85 L CB -0.389 41.645 42.059 -0.042 0.000 0.899 85 L HN 0.229 nan 8.230 nan 0.000 0.433 86 R N 0.668 121.179 120.500 0.018 0.000 2.090 86 R HA -0.183 4.157 4.340 -0.000 0.000 0.228 86 R C 2.396 178.780 176.300 0.139 0.000 1.110 86 R CA 1.407 57.541 56.100 0.056 0.000 0.973 86 R CB -0.036 30.263 30.300 -0.002 0.000 0.869 86 R HN 0.226 nan 8.270 nan 0.000 0.440 87 K N -0.424 120.030 120.400 0.089 0.000 2.026 87 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 87 K C 1.574 178.245 176.600 0.117 0.000 1.048 87 K CA 1.972 58.313 56.287 0.091 0.000 0.929 87 K CB -0.142 32.390 32.500 0.052 0.000 0.713 87 K HN 0.082 nan 8.250 nan 0.000 0.439 88 T N 0.218 114.841 114.554 0.116 0.000 2.788 88 T HA -0.180 4.169 4.350 -0.000 0.000 0.268 88 T C 1.440 176.256 174.700 0.193 0.000 1.044 88 T CA 1.487 63.661 62.100 0.123 0.000 1.139 88 T CB -0.382 68.542 68.868 0.093 0.000 0.867 88 T HN 0.418 nan 8.240 nan 0.000 0.454 89 Y N 1.018 121.382 120.300 0.106 0.000 2.286 89 Y HA 0.083 4.633 4.550 -0.000 0.000 0.293 89 Y C 1.950 178.012 175.900 0.271 0.000 1.124 89 Y CA 0.736 58.951 58.100 0.191 0.000 1.178 89 Y CB -0.265 38.283 38.460 0.146 0.000 1.010 89 Y HN 0.136 nan 8.280 nan 0.000 0.536 90 I N 0.907 121.655 120.570 0.297 0.000 2.252 90 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 90 I C 2.533 178.710 176.117 0.100 0.000 1.102 90 I CA 1.864 63.272 61.300 0.181 0.000 1.385 90 I CB -0.467 37.634 38.000 0.168 0.000 1.064 90 I HN 0.406 nan 8.210 nan 0.000 0.414 91 E N 0.836 121.092 120.200 0.093 0.000 2.051 91 E HA -0.324 4.026 4.350 -0.000 0.000 0.192 91 E C 2.343 178.946 176.600 0.004 0.000 0.991 91 E CA 1.469 57.895 56.400 0.043 0.000 0.799 91 E CB -0.921 28.803 29.700 0.040 0.000 0.748 91 E HN 0.540 nan 8.360 nan 0.000 0.449 92 Y N 0.558 120.797 120.300 -0.101 0.000 2.151 92 Y HA -0.287 4.263 4.550 -0.000 0.000 0.284 92 Y C 1.449 177.158 175.900 -0.318 0.000 1.166 92 Y CA 1.978 59.938 58.100 -0.234 0.000 1.163 92 Y CB -0.252 38.012 38.460 -0.327 0.000 0.974 92 Y HN 0.068 nan 8.280 nan 0.000 0.511 93 Y N 0.130 120.369 120.300 -0.103 0.000 2.466 93 Y HA 0.060 4.610 4.550 -0.000 0.000 0.272 93 Y C 0.731 176.542 175.900 -0.149 0.000 1.169 93 Y CA 0.266 58.264 58.100 -0.170 0.000 1.285 93 Y CB -0.043 38.263 38.460 -0.256 0.000 1.078 93 Y HN 0.338 nan 8.280 nan 0.000 0.523 94 D N -0.138 120.255 120.400 -0.011 0.000 2.676 94 D HA 0.162 4.802 4.640 -0.000 0.000 0.239 94 D C 0.014 176.275 176.300 -0.065 0.000 1.213 94 D CA -0.240 53.751 54.000 -0.016 0.000 0.835 94 D CB -0.135 40.666 40.800 0.002 0.000 1.009 94 D HN 0.257 nan 8.370 nan 0.000 0.479 95 R N 0.000 120.424 120.500 -0.126 0.000 2.786 95 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 95 R CA 0.000 55.999 56.100 -0.169 0.000 0.921 95 R CB 0.000 30.185 30.300 -0.191 0.000 0.687 95 R HN 0.000 nan 8.270 nan 0.000 0.535