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 1swj_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAFKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.925 3.960 -0.059 0.000 0.244 16 G C 0.000 174.841 174.900 -0.098 0.000 0.946 16 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 17 I N 1.977 122.321 120.570 -0.376 0.000 2.439 17 I HA 0.040 4.175 4.170 -0.059 0.000 0.251 17 I C 1.041 177.191 176.117 0.055 0.000 1.139 17 I CA 0.998 62.150 61.300 -0.246 0.000 1.438 17 I CB -0.312 37.344 38.000 -0.572 0.000 1.085 17 I HN 0.121 nan 8.210 nan 0.000 0.427 18 T N 1.667 116.192 114.554 -0.049 0.000 2.870 18 T HA 0.476 4.791 4.350 -0.059 0.000 0.300 18 T C 0.290 175.005 174.700 0.025 0.000 0.989 18 T CA 0.529 62.621 62.100 -0.013 0.000 1.139 18 T CB 1.011 69.844 68.868 -0.060 0.000 0.920 18 T HN 0.640 nan 8.240 nan 0.000 0.537 19 G N 2.256 111.078 108.800 0.037 0.000 2.350 19 G HA2 0.273 4.197 3.960 -0.059 0.000 0.282 19 G HA3 0.273 4.197 3.960 -0.059 0.000 0.282 19 G C -1.013 173.850 174.900 -0.061 0.000 1.314 19 G CA -0.945 44.110 45.100 -0.075 0.000 0.915 19 G HN 0.655 nan 8.290 nan 0.000 0.499 20 T N 0.746 115.181 114.554 -0.198 0.000 2.771 20 T HA 0.635 4.950 4.350 -0.059 0.000 0.281 20 T C -1.059 173.546 174.700 -0.158 0.000 0.982 20 T CA 0.135 62.200 62.100 -0.057 0.000 0.978 20 T CB 0.810 69.671 68.868 -0.010 0.000 0.930 20 T HN 0.460 nan 8.240 nan 0.000 0.447 21 W N 2.538 123.912 121.300 0.122 0.000 2.820 21 W HA 0.677 5.304 4.660 -0.056 0.000 0.350 21 W C -0.836 175.915 176.519 0.386 0.000 1.116 21 W CA -1.026 56.424 57.345 0.175 0.000 1.146 21 W CB 1.027 30.526 29.460 0.064 0.000 1.433 21 W HN 0.700 nan 8.180 nan 0.000 0.561 22 Y N 0.191 120.812 120.300 0.534 0.000 2.562 22 Y HA 0.636 5.151 4.550 -0.058 0.000 0.345 22 Y C -0.301 175.809 175.900 0.350 0.000 1.045 22 Y CA -1.661 56.714 58.100 0.457 0.000 1.028 22 Y CB 0.546 39.158 38.460 0.254 0.000 1.297 22 Y HN 0.489 nan 8.280 nan 0.000 0.463 23 N N 0.711 119.587 118.700 0.294 0.000 2.593 23 N HA 0.106 4.811 4.740 -0.059 0.000 0.304 23 N C 0.904 176.451 175.510 0.062 0.000 1.296 23 N CA -0.210 52.726 53.050 -0.189 0.000 0.950 23 N CB 0.120 38.306 38.487 -0.501 0.000 1.127 23 N HN 0.863 nan 8.380 nan 0.000 0.587 24 Q N -0.560 119.227 119.800 -0.021 0.000 2.226 24 Q HA -0.064 4.241 4.340 -0.059 0.000 0.204 24 Q C 1.028 177.094 176.000 0.111 0.000 0.975 24 Q CA 1.429 57.269 55.803 0.062 0.000 0.866 24 Q CB -0.562 28.189 28.738 0.021 0.000 0.915 24 Q HN 0.683 nan 8.270 nan 0.000 0.440 25 L N 0.110 121.405 121.223 0.119 0.000 2.653 25 L HA 0.366 4.671 4.340 -0.059 0.000 0.231 25 L C 1.022 177.974 176.870 0.138 0.000 1.153 25 L CA 0.236 55.147 54.840 0.118 0.000 0.933 25 L CB -0.019 42.104 42.059 0.108 0.000 1.175 25 L HN 0.392 nan 8.230 nan 0.000 0.473 26 G N -0.433 108.488 108.800 0.201 0.000 2.159 26 G HA2 -0.277 3.648 3.960 -0.059 0.000 0.256 26 G HA3 -0.277 3.648 3.960 -0.059 0.000 0.256 26 G C 0.304 175.302 174.900 0.164 0.000 0.977 26 G CA 0.293 45.488 45.100 0.158 0.000 0.652 26 G HN 0.361 nan 8.290 nan 0.000 0.531 27 S N 0.441 116.289 115.700 0.247 0.000 2.585 27 S HA 0.565 5.000 4.470 -0.059 0.000 0.273 27 S C 0.481 175.279 174.600 0.330 0.000 1.339 27 S CA 0.417 58.745 58.200 0.214 0.000 1.028 27 S CB 1.414 64.801 63.200 0.310 0.000 0.906 27 S HN 0.446 nan 8.310 nan 0.000 0.528 28 T N 3.071 117.667 114.554 0.070 0.000 2.794 28 T HA 0.544 4.859 4.350 -0.059 0.000 0.280 28 T C -0.942 173.788 174.700 0.050 0.000 0.987 28 T CA -0.248 61.951 62.100 0.166 0.000 0.993 28 T CB 0.101 68.983 68.868 0.023 0.000 0.939 28 T HN 0.334 nan 8.240 nan 0.000 0.449 29 F N 2.674 122.700 119.950 0.127 0.000 2.460 29 F HA 0.533 5.022 4.527 -0.062 0.000 0.341 29 F C 0.121 175.917 175.800 -0.006 0.000 1.130 29 F CA -1.394 56.597 58.000 -0.015 0.000 0.962 29 F CB 1.005 39.886 39.000 -0.197 0.000 1.171 29 F HN 0.359 nan 8.300 nan 0.000 0.436 30 I N 4.680 125.278 120.570 0.048 0.000 2.328 30 I HA 0.436 4.571 4.170 -0.059 0.000 0.287 30 I C -0.852 175.229 176.117 -0.061 0.000 1.012 30 I CA -0.778 60.531 61.300 0.016 0.000 1.195 30 I CB 1.474 39.463 38.000 -0.018 0.000 1.350 30 I HN 0.286 nan 8.210 nan 0.000 0.464 31 V N 5.860 125.746 119.914 -0.048 0.000 2.709 31 V HA 0.533 4.617 4.120 -0.059 0.000 0.308 31 V C -0.313 175.725 176.094 -0.093 0.000 1.062 31 V CA -0.003 62.208 62.300 -0.148 0.000 0.901 31 V CB 2.601 34.228 31.823 -0.326 0.000 1.003 31 V HN 0.749 nan 8.190 nan 0.000 0.425 32 T N 5.917 120.407 114.554 -0.106 0.000 2.797 32 T HA 0.725 5.040 4.350 -0.059 0.000 0.279 32 T C -0.186 174.449 174.700 -0.107 0.000 0.991 32 T CA -0.050 61.999 62.100 -0.085 0.000 0.979 32 T CB 1.487 70.325 68.868 -0.051 0.000 0.943 32 T HN 1.057 nan 8.240 nan 0.000 0.444 33 A N 2.593 125.327 122.820 -0.144 0.000 2.274 33 A HA 0.742 5.027 4.320 -0.059 0.000 0.309 33 A C 0.743 178.340 177.584 0.021 0.000 1.226 33 A CA -0.634 51.296 52.037 -0.178 0.000 0.853 33 A CB 0.293 18.947 19.000 -0.578 0.000 1.146 33 A HN 0.948 nan 8.150 nan 0.000 0.518 34 G N 0.432 109.326 108.800 0.156 0.000 2.476 34 G HA2 0.484 4.409 3.960 -0.059 0.000 0.269 34 G HA3 0.484 4.409 3.960 -0.059 0.000 0.269 34 G C 1.058 176.064 174.900 0.177 0.000 1.195 34 G CA 0.118 45.298 45.100 0.132 0.000 0.843 34 G HN 1.357 nan 8.290 nan 0.000 0.545 35 A N 1.165 124.043 122.820 0.096 0.000 2.032 35 A HA -0.123 4.162 4.320 -0.059 0.000 0.221 35 A C 1.787 179.392 177.584 0.035 0.000 1.165 35 A CA 2.139 54.219 52.037 0.072 0.000 0.645 35 A CB -0.215 18.809 19.000 0.039 0.000 0.807 35 A HN 0.646 nan 8.150 nan 0.000 0.453 36 D N -2.543 117.870 120.400 0.021 0.000 2.325 36 D HA 0.319 4.924 4.640 -0.059 0.000 0.225 36 D C 1.074 177.314 176.300 -0.101 0.000 1.096 36 D CA 0.694 54.676 54.000 -0.029 0.000 0.844 36 D CB -0.612 40.182 40.800 -0.010 0.000 0.925 36 D HN 0.773 nan 8.370 nan 0.000 0.513 37 G N -0.562 108.134 108.800 -0.174 0.000 2.157 37 G HA2 -0.125 3.800 3.960 -0.059 0.000 0.248 37 G HA3 -0.125 3.800 3.960 -0.059 0.000 0.248 37 G C 0.420 175.280 174.900 -0.068 0.000 0.979 37 G CA -0.002 44.793 45.100 -0.508 0.000 0.650 37 G HN 0.805 nan 8.290 nan 0.000 0.529 38 A N -0.320 122.569 122.820 0.116 0.000 2.340 38 A HA 0.796 5.081 4.320 -0.059 0.000 0.268 38 A C -0.300 177.420 177.584 0.226 0.000 1.100 38 A CA -0.131 51.994 52.037 0.147 0.000 0.803 38 A CB 1.018 20.066 19.000 0.079 0.000 1.043 38 A HN 0.933 nan 8.150 nan 0.000 0.488 39 L N 2.240 123.557 121.223 0.156 0.000 2.349 39 L HA 0.625 4.930 4.340 -0.059 0.000 0.278 39 L C 0.413 177.285 176.870 0.004 0.000 0.996 39 L CA 0.386 55.261 54.840 0.058 0.000 0.825 39 L CB 1.724 43.824 42.059 0.069 0.000 1.243 39 L HN 0.936 nan 8.230 nan 0.000 0.412 40 T N 0.320 114.848 114.554 -0.043 0.000 2.906 40 T HA 1.008 5.322 4.350 -0.059 0.000 0.295 40 T C -0.187 174.457 174.700 -0.094 0.000 1.061 40 T CA -0.153 61.918 62.100 -0.050 0.000 1.000 40 T CB 2.332 71.188 68.868 -0.020 0.000 1.103 40 T HN 0.937 nan 8.240 nan 0.000 0.486 41 G N 0.084 108.830 108.800 -0.091 0.000 2.404 41 G HA2 0.477 4.402 3.960 -0.059 0.000 0.253 41 G HA3 0.477 4.402 3.960 -0.059 0.000 0.253 41 G C -1.210 173.638 174.900 -0.086 0.000 1.253 41 G CA -0.151 44.888 45.100 -0.101 0.000 0.917 41 G HN 0.951 nan 8.290 nan 0.000 0.480 42 T N -0.554 113.944 114.554 -0.094 0.000 2.909 42 T HA 0.582 4.897 4.350 -0.059 0.000 0.299 42 T C -1.926 172.714 174.700 -0.101 0.000 1.073 42 T CA -0.289 61.776 62.100 -0.059 0.000 0.999 42 T CB 1.443 70.281 68.868 -0.049 0.000 1.098 42 T HN 0.934 nan 8.240 nan 0.000 0.477 43 Y N 2.443 122.618 120.300 -0.208 0.000 2.331 43 Y HA 0.652 5.166 4.550 -0.060 0.000 0.338 43 Y C -0.195 175.596 175.900 -0.182 0.000 0.976 43 Y CA -0.799 57.063 58.100 -0.396 0.000 1.137 43 Y CB 1.067 39.330 38.460 -0.327 0.000 1.172 43 Y HN 0.578 nan 8.280 nan 0.000 0.478 44 E N 3.623 123.341 120.200 -0.804 0.000 2.092 44 E HA 0.191 4.506 4.350 -0.059 0.000 0.271 44 E C 0.353 176.489 176.600 -0.772 0.000 0.919 44 E CA -0.203 55.849 56.400 -0.580 0.000 0.760 44 E CB 1.410 30.939 29.700 -0.284 0.000 1.106 44 E HN 0.797 nan 8.360 nan 0.000 0.408 45 S N 3.276 118.622 115.700 -0.591 0.000 2.348 45 S HA 0.100 4.535 4.470 -0.059 0.000 0.219 45 S C 0.785 175.303 174.600 -0.138 0.000 1.033 45 S CA 0.670 58.692 58.200 -0.297 0.000 0.974 45 S CB 0.155 63.371 63.200 0.026 0.000 0.868 45 S HN 0.465 nan 8.310 nan 0.000 0.459 46 A N 1.042 123.796 122.820 -0.109 0.000 2.320 46 A HA 0.695 4.980 4.320 -0.059 0.000 0.334 46 A C -0.521 177.006 177.584 -0.094 0.000 1.147 46 A CA -0.578 51.412 52.037 -0.078 0.000 0.820 46 A CB 1.496 20.462 19.000 -0.057 0.000 1.218 46 A HN 0.319 nan 8.150 nan 0.000 0.482 47 V N 2.649 122.518 119.914 -0.076 0.000 2.364 47 V HA 0.486 4.571 4.120 -0.059 0.000 0.252 47 V C 1.269 177.321 176.094 -0.071 0.000 1.075 47 V CA 1.811 64.066 62.300 -0.075 0.000 1.033 47 V CB -0.574 31.208 31.823 -0.070 0.000 1.116 47 V HN 1.691 nan 8.190 nan 0.000 0.488 48 G N 4.583 113.337 108.800 -0.077 0.000 2.981 48 G HA2 -0.222 3.703 3.960 -0.059 0.000 0.199 48 G HA3 -0.222 3.703 3.960 -0.059 0.000 0.199 48 G C 0.451 175.300 174.900 -0.085 0.000 1.586 48 G CA -0.004 45.052 45.100 -0.074 0.000 1.162 48 G HN 0.666 nan 8.290 nan 0.000 0.538 49 N N 1.903 120.549 118.700 -0.089 0.000 2.223 49 N HA 0.243 4.947 4.740 -0.059 0.000 0.271 49 N C 1.468 176.900 175.510 -0.129 0.000 1.315 49 N CA 0.747 53.733 53.050 -0.106 0.000 0.835 49 N CB 0.659 39.091 38.487 -0.092 0.000 1.066 49 N HN 0.720 nan 8.380 nan 0.000 0.486 50 A N 4.006 126.728 122.820 -0.163 0.000 2.081 50 A HA -0.033 4.252 4.320 -0.059 0.000 0.214 50 A C 1.590 179.025 177.584 -0.247 0.000 1.158 50 A CA 0.474 52.404 52.037 -0.178 0.000 0.724 50 A CB -0.041 18.864 19.000 -0.159 0.000 0.826 50 A HN 0.889 nan 8.150 nan 0.000 0.463 51 E N 0.896 120.896 120.200 -0.333 0.000 2.265 51 E HA -0.101 4.214 4.350 -0.059 0.000 0.196 51 E C 1.010 177.519 176.600 -0.153 0.000 0.996 51 E CA 1.143 57.326 56.400 -0.361 0.000 0.832 51 E CB -0.203 29.297 29.700 -0.333 0.000 0.756 51 E HN 0.653 nan 8.360 nan 0.000 0.491 52 S N 0.572 116.195 115.700 -0.128 0.000 2.506 52 S HA 0.261 4.696 4.470 -0.059 0.000 0.245 52 S C 0.107 174.648 174.600 -0.098 0.000 1.088 52 S CA -0.691 57.498 58.200 -0.017 0.000 1.099 52 S CB 0.224 63.457 63.200 0.056 0.000 0.805 52 S HN 0.012 nan 8.310 nan 0.000 0.461 53 R N 0.784 121.100 120.500 -0.307 0.000 2.494 53 R HA 0.596 4.901 4.340 -0.059 0.000 0.305 53 R C -1.850 174.230 176.300 -0.366 0.000 0.959 53 R CA -0.552 55.422 56.100 -0.210 0.000 0.864 53 R CB 1.090 31.309 30.300 -0.135 0.000 1.159 53 R HN 0.417 nan 8.270 nan 0.000 0.446 54 Y N 1.228 121.610 120.300 0.137 0.000 2.492 54 Y HA 0.281 4.795 4.550 -0.060 0.000 0.346 54 Y C -0.129 175.805 175.900 0.056 0.000 0.997 54 Y CA -0.820 57.361 58.100 0.136 0.000 1.025 54 Y CB 2.057 40.653 38.460 0.227 0.000 1.263 54 Y HN 0.168 nan 8.280 nan 0.000 0.454 55 V N 4.954 124.973 119.914 0.175 0.000 2.555 55 V HA 0.235 4.320 4.120 -0.059 0.000 0.286 55 V C -0.272 175.853 176.094 0.052 0.000 1.044 55 V CA -0.242 62.103 62.300 0.075 0.000 1.026 55 V CB 0.402 32.256 31.823 0.052 0.000 0.981 55 V HN 0.552 nan 8.190 nan 0.000 0.480 56 L N 3.584 124.812 121.223 0.008 0.000 2.333 56 L HA 1.029 5.334 4.340 -0.059 0.000 0.269 56 L C -0.397 176.473 176.870 0.000 0.000 1.010 56 L CA -0.196 54.642 54.840 -0.004 0.000 0.818 56 L CB 2.253 44.258 42.059 -0.091 0.000 1.306 56 L HN 0.550 nan 8.230 nan 0.000 0.430 57 T N 0.343 114.935 114.554 0.064 0.000 2.932 57 T HA 0.870 5.185 4.350 -0.059 0.000 0.318 57 T C -0.589 174.207 174.700 0.160 0.000 1.265 57 T CA 0.179 62.324 62.100 0.075 0.000 1.036 57 T CB 1.290 70.194 68.868 0.061 0.000 1.209 57 T HN 1.391 nan 8.240 nan 0.000 0.484 58 G N 2.662 111.552 108.800 0.150 0.000 2.634 58 G HA2 0.724 4.648 3.960 -0.059 0.000 0.309 58 G HA3 0.724 4.648 3.960 -0.059 0.000 0.309 58 G C -2.013 172.992 174.900 0.176 0.000 1.299 58 G CA -0.790 44.438 45.100 0.213 0.000 0.798 58 G HN 0.714 nan 8.290 nan 0.000 0.490 59 R N -0.978 119.641 120.500 0.198 0.000 2.698 59 R HA 0.600 4.905 4.340 -0.059 0.000 0.275 59 R C -1.538 174.910 176.300 0.246 0.000 1.001 59 R CA -0.638 55.565 56.100 0.171 0.000 0.896 59 R CB 1.725 32.073 30.300 0.080 0.000 1.218 59 R HN 0.868 nan 8.270 nan 0.000 0.462 60 Y N -2.083 118.241 120.300 0.041 0.000 2.677 60 Y HA 0.485 5.042 4.550 0.011 0.000 0.334 60 Y C -0.876 175.039 175.900 0.025 0.000 1.154 60 Y CA -1.576 56.545 58.100 0.036 0.000 1.070 60 Y CB 0.964 39.437 38.460 0.022 0.000 1.294 60 Y HN 0.402 nan 8.280 nan 0.000 0.475 61 D N 0.915 121.315 120.400 0.000 0.000 2.422 61 D HA 0.183 4.787 4.640 -0.059 0.000 0.227 61 D C 0.562 176.784 176.300 -0.131 0.000 1.190 61 D CA 0.207 54.154 54.000 -0.089 0.000 0.905 61 D CB 0.823 41.645 40.800 0.036 0.000 1.034 61 D HN 0.674 nan 8.370 nan 0.000 0.507 62 S N 2.244 117.713 115.700 -0.384 0.000 2.507 62 S HA 0.069 4.504 4.470 -0.059 0.000 0.235 62 S C 0.984 175.575 174.600 -0.014 0.000 0.988 62 S CA 0.078 58.147 58.200 -0.219 0.000 0.944 62 S CB 0.179 63.207 63.200 -0.285 0.000 0.762 62 S HN 0.484 nan 8.310 nan 0.000 0.526 63 A N 2.571 125.382 122.820 -0.015 0.000 3.082 63 A HA 0.588 4.873 4.320 -0.059 0.000 0.328 63 A C -2.642 174.963 177.584 0.035 0.000 1.089 63 A CA -1.484 50.565 52.037 0.019 0.000 0.802 63 A CB 0.563 19.564 19.000 0.002 0.000 1.138 63 A HN 0.269 nan 8.150 nan 0.000 0.474 64 P HA 0.385 nan 4.420 nan 0.000 0.272 64 P C 0.446 177.780 177.300 0.056 0.000 1.240 64 P CA 0.018 63.163 63.100 0.074 0.000 0.791 64 P CB 0.860 32.627 31.700 0.113 0.000 0.978 65 A N 1.406 124.256 122.820 0.049 0.000 2.429 65 A HA 0.274 4.559 4.320 -0.059 0.000 0.242 65 A C 1.146 178.754 177.584 0.041 0.000 1.088 65 A CA 0.436 52.496 52.037 0.037 0.000 0.784 65 A CB -0.679 18.340 19.000 0.031 0.000 1.038 65 A HN 0.626 nan 8.150 nan 0.000 0.501 66 T N -1.546 113.027 114.554 0.033 0.000 3.134 66 T HA 0.174 4.489 4.350 -0.059 0.000 0.260 66 T C 0.008 174.725 174.700 0.028 0.000 1.027 66 T CA 0.482 62.601 62.100 0.033 0.000 0.913 66 T CB -0.212 68.672 68.868 0.028 0.000 1.046 66 T HN 0.717 nan 8.240 nan 0.000 0.553 67 D N 0.668 121.083 120.400 0.026 0.000 2.388 67 D HA 0.331 4.936 4.640 -0.059 0.000 0.221 67 D C 1.549 177.861 176.300 0.020 0.000 1.133 67 D CA -0.018 53.994 54.000 0.020 0.000 0.831 67 D CB -0.395 40.415 40.800 0.017 0.000 0.962 67 D HN 0.399 nan 8.370 nan 0.000 0.502 68 G N -0.439 108.375 108.800 0.025 0.000 2.176 68 G HA2 -0.261 3.664 3.960 -0.059 0.000 0.232 68 G HA3 -0.261 3.664 3.960 -0.059 0.000 0.232 68 G C 0.391 175.303 174.900 0.019 0.000 0.986 68 G CA 0.047 45.159 45.100 0.020 0.000 0.643 68 G HN 0.381 nan 8.290 nan 0.000 0.522 69 S N 0.866 116.581 115.700 0.025 0.000 2.568 69 S HA 0.516 4.951 4.470 -0.059 0.000 0.282 69 S C 1.301 175.923 174.600 0.038 0.000 1.338 69 S CA 0.236 58.452 58.200 0.027 0.000 1.045 69 S CB 1.144 64.362 63.200 0.030 0.000 0.873 69 S HN 1.232 nan 8.310 nan 0.000 0.516 70 G N 1.209 110.028 108.800 0.032 0.000 2.611 70 G HA2 0.374 4.299 3.960 -0.059 0.000 0.273 70 G HA3 0.374 4.299 3.960 -0.059 0.000 0.273 70 G C -0.599 174.363 174.900 0.103 0.000 1.305 70 G CA -0.449 44.680 45.100 0.050 0.000 1.010 70 G HN 0.596 nan 8.290 nan 0.000 0.509 71 T N 0.681 115.337 114.554 0.169 0.000 2.756 71 T HA 0.566 4.881 4.350 -0.059 0.000 0.290 71 T C 0.480 175.285 174.700 0.174 0.000 0.985 71 T CA -0.016 62.206 62.100 0.203 0.000 0.955 71 T CB 1.155 70.206 68.868 0.306 0.000 0.930 71 T HN 0.805 nan 8.240 nan 0.000 0.451 72 A N 4.681 127.580 122.820 0.132 0.000 2.425 72 A HA 0.731 5.016 4.320 -0.059 0.000 0.249 72 A C 0.121 177.788 177.584 0.140 0.000 1.084 72 A CA -0.471 51.629 52.037 0.105 0.000 0.781 72 A CB 0.005 19.047 19.000 0.069 0.000 1.019 72 A HN 0.929 nan 8.150 nan 0.000 0.490 73 L N -0.321 120.972 121.223 0.115 0.000 2.600 73 L HA 1.028 5.332 4.340 -0.059 0.000 0.257 73 L C -0.394 176.531 176.870 0.091 0.000 1.048 73 L CA -0.446 54.484 54.840 0.151 0.000 0.869 73 L CB 1.738 43.907 42.059 0.183 0.000 1.482 73 L HN 1.086 nan 8.230 nan 0.000 0.408 74 G N 0.226 109.111 108.800 0.143 0.000 2.732 74 G HA2 0.648 4.573 3.960 -0.059 0.000 0.296 74 G HA3 0.648 4.573 3.960 -0.059 0.000 0.296 74 G C -2.461 172.596 174.900 0.260 0.000 1.448 74 G CA -0.222 44.926 45.100 0.079 0.000 0.911 74 G HN 1.221 nan 8.290 nan 0.000 0.528 75 W N -0.175 121.216 121.300 0.152 0.000 3.066 75 W HA 0.813 5.429 4.660 -0.072 0.000 0.330 75 W C -1.148 175.518 176.519 0.246 0.000 1.253 75 W CA -1.339 56.088 57.345 0.137 0.000 1.187 75 W CB 0.805 30.289 29.460 0.041 0.000 1.434 75 W HN 0.608 nan 8.180 nan 0.000 0.572 76 T N 1.673 116.521 114.554 0.490 0.000 2.893 76 T HA 0.664 4.979 4.350 -0.059 0.000 0.291 76 T C -1.490 173.394 174.700 0.308 0.000 1.028 76 T CA -0.696 61.615 62.100 0.352 0.000 0.995 76 T CB 1.910 70.871 68.868 0.156 0.000 1.051 76 T HN 0.469 nan 8.240 nan 0.000 0.470 77 V N 1.955 121.979 119.914 0.183 0.000 2.482 77 V HA 0.705 4.790 4.120 -0.059 0.000 0.295 77 V C -0.093 175.698 176.094 -0.504 0.000 1.026 77 V CA -1.024 61.175 62.300 -0.168 0.000 0.856 77 V CB 1.416 33.022 31.823 -0.362 0.000 1.001 77 V HN 1.116 nan 8.190 nan 0.000 0.424 78 A N 4.474 127.084 122.820 -0.349 0.000 2.289 78 A HA 0.768 5.053 4.320 -0.059 0.000 0.298 78 A C -0.435 176.894 177.584 -0.425 0.000 1.208 78 A CA -0.270 51.570 52.037 -0.327 0.000 0.845 78 A CB 0.026 18.965 19.000 -0.101 0.000 1.125 78 A HN 0.667 nan 8.150 nan 0.000 0.517 79 F N 2.834 122.650 119.950 -0.223 0.000 2.659 79 F HA 0.274 4.769 4.527 -0.054 0.000 0.360 79 F C 0.963 176.710 175.800 -0.088 0.000 1.218 79 F CA 0.533 58.253 58.000 -0.467 0.000 1.317 79 F CB 0.085 38.795 39.000 -0.482 0.000 1.697 79 F HN 0.400 nan 8.300 nan 0.000 0.637 80 K N 3.028 123.600 120.400 0.286 0.000 2.615 80 K HA 0.270 4.555 4.320 -0.059 0.000 0.249 80 K C -1.334 175.457 176.600 0.319 0.000 0.977 80 K CA -0.316 56.142 56.287 0.285 0.000 0.833 80 K CB 1.427 33.984 32.500 0.094 0.000 1.208 80 K HN 0.505 nan 8.250 nan 0.000 0.443 81 N N 1.389 120.226 118.700 0.229 0.000 3.379 81 N HA 0.212 4.917 4.740 -0.059 0.000 0.350 81 N C 0.411 175.856 175.510 -0.109 0.000 1.553 81 N CA -0.604 52.452 53.050 0.011 0.000 0.712 81 N CB -0.080 38.309 38.487 -0.163 0.000 1.880 81 N HN 0.420 nan 8.380 nan 0.000 0.648 82 N N -1.611 116.892 118.700 -0.328 0.000 2.289 82 N HA -0.080 4.625 4.740 -0.059 0.000 0.184 82 N C 0.320 175.374 175.510 -0.760 0.000 1.016 82 N CA 1.293 53.934 53.050 -0.680 0.000 0.872 82 N CB -0.117 37.641 38.487 -1.215 0.000 0.973 82 N HN 0.404 nan 8.380 nan 0.000 0.433 83 Y N -0.052 120.232 120.300 -0.027 0.000 2.506 83 Y HA 0.275 4.789 4.550 -0.059 0.000 0.287 83 Y C 0.632 176.540 175.900 0.013 0.000 1.147 83 Y CA -0.129 57.963 58.100 -0.014 0.000 1.241 83 Y CB 0.347 38.787 38.460 -0.034 0.000 1.279 83 Y HN -0.125 nan 8.280 nan 0.000 0.527 84 R N 0.733 121.342 120.500 0.181 0.000 2.837 84 R HA 0.464 4.769 4.340 -0.059 0.000 0.271 84 R C -1.608 174.770 176.300 0.129 0.000 0.993 84 R CA -0.855 55.331 56.100 0.145 0.000 0.931 84 R CB 1.522 31.930 30.300 0.181 0.000 1.206 84 R HN -0.033 nan 8.270 nan 0.000 0.474 85 N N 0.461 119.171 118.700 0.017 0.000 2.540 85 N HA 0.300 5.005 4.740 -0.059 0.000 0.275 85 N C -0.435 174.948 175.510 -0.211 0.000 1.053 85 N CA -0.287 52.693 53.050 -0.118 0.000 0.876 85 N CB 1.895 40.204 38.487 -0.296 0.000 1.284 85 N HN 0.734 nan 8.380 nan 0.000 0.518 86 A N 2.267 125.046 122.820 -0.069 0.000 2.208 86 A HA 0.088 4.373 4.320 -0.059 0.000 0.209 86 A C 0.195 177.801 177.584 0.036 0.000 1.161 86 A CA 0.266 52.288 52.037 -0.024 0.000 0.782 86 A CB -0.556 18.437 19.000 -0.013 0.000 0.816 86 A HN 0.839 nan 8.150 nan 0.000 0.477 87 H N 0.101 119.211 119.070 0.067 0.000 2.791 87 H HA -0.152 4.368 4.556 -0.059 0.000 0.302 87 H C 0.104 175.458 175.328 0.044 0.000 1.198 87 H CA 0.966 57.041 56.048 0.046 0.000 1.145 87 H CB -2.161 27.616 29.762 0.026 0.000 1.385 87 H HN 0.813 nan 8.280 nan 0.000 0.409 88 S N -1.431 114.356 115.700 0.145 0.000 2.579 88 S HA 0.911 5.346 4.470 -0.059 0.000 0.272 88 S C -0.613 174.077 174.600 0.149 0.000 1.141 88 S CA -0.363 57.920 58.200 0.138 0.000 0.843 88 S CB 3.448 66.723 63.200 0.126 0.000 1.122 88 S HN 0.833 nan 8.310 nan 0.000 0.468 89 A N 1.089 123.959 122.820 0.084 0.000 2.486 89 A HA 0.836 5.121 4.320 -0.059 0.000 0.300 89 A C -0.552 177.003 177.584 -0.049 0.000 1.048 89 A CA -0.732 51.280 52.037 -0.041 0.000 0.696 89 A CB 1.705 20.676 19.000 -0.049 0.000 1.278 89 A HN 0.845 nan 8.150 nan 0.000 0.405 90 T N 1.902 116.356 114.554 -0.168 0.000 2.856 90 T HA 0.722 5.037 4.350 -0.059 0.000 0.283 90 T C -0.116 174.426 174.700 -0.262 0.000 1.008 90 T CA -0.170 61.760 62.100 -0.283 0.000 0.997 90 T CB 1.499 70.035 68.868 -0.554 0.000 0.992 90 T HN 1.022 nan 8.240 nan 0.000 0.454 91 T N 0.123 114.511 114.554 -0.278 0.000 2.824 91 T HA 0.596 4.911 4.350 -0.059 0.000 0.282 91 T C -0.987 173.567 174.700 -0.242 0.000 0.993 91 T CA -0.866 61.167 62.100 -0.113 0.000 0.967 91 T CB 1.069 69.915 68.868 -0.036 0.000 0.960 91 T HN 0.555 nan 8.240 nan 0.000 0.441 92 W N 1.984 123.099 121.300 -0.310 0.000 2.429 92 W HA 0.578 5.200 4.660 -0.063 0.000 0.314 92 W C 0.137 176.396 176.519 -0.432 0.000 1.062 92 W CA -0.854 56.227 57.345 -0.439 0.000 1.211 92 W CB 2.105 30.933 29.460 -1.054 0.000 1.305 92 W HN 0.702 nan 8.180 nan 0.000 0.476 93 S N 1.956 117.620 115.700 -0.060 0.000 2.502 93 S HA 0.892 5.326 4.470 -0.059 0.000 0.304 93 S C -0.115 174.463 174.600 -0.037 0.000 1.097 93 S CA -0.003 58.161 58.200 -0.060 0.000 1.045 93 S CB 1.501 64.681 63.200 -0.033 0.000 1.019 93 S HN 0.770 nan 8.310 nan 0.000 0.481 94 G N 2.612 111.393 108.800 -0.031 0.000 2.348 94 G HA2 0.478 4.403 3.960 -0.059 0.000 0.296 94 G HA3 0.478 4.403 3.960 -0.059 0.000 0.296 94 G C -2.189 172.725 174.900 0.023 0.000 1.258 94 G CA -0.628 44.473 45.100 0.000 0.000 0.868 94 G HN 0.895 nan 8.290 nan 0.000 0.488 95 Q N -1.235 118.588 119.800 0.038 0.000 2.379 95 Q HA 0.620 4.925 4.340 -0.059 0.000 0.278 95 Q C -1.850 174.199 176.000 0.081 0.000 1.068 95 Q CA -1.064 54.779 55.803 0.068 0.000 0.816 95 Q CB 2.695 31.467 28.738 0.057 0.000 1.387 95 Q HN 0.733 nan 8.270 nan 0.000 0.413 96 Y N 1.539 121.834 120.300 -0.008 0.000 2.304 96 Y HA 0.486 5.004 4.550 -0.054 0.000 0.328 96 Y C -1.256 174.663 175.900 0.031 0.000 1.123 96 Y CA -0.326 57.763 58.100 -0.017 0.000 1.218 96 Y CB 1.265 39.708 38.460 -0.028 0.000 1.207 96 Y HN 0.485 nan 8.280 nan 0.000 0.495 97 V N 7.801 127.297 119.914 -0.696 0.000 2.357 97 V HA 0.442 4.527 4.120 -0.059 0.000 0.281 97 V C 0.574 176.207 176.094 -0.769 0.000 1.015 97 V CA -0.269 61.705 62.300 -0.544 0.000 0.827 97 V CB 0.688 32.376 31.823 -0.225 0.000 1.018 97 V HN 1.089 nan 8.190 nan 0.000 0.432 98 G N 2.462 110.854 108.800 -0.680 0.000 2.546 98 G HA2 0.637 4.561 3.960 -0.059 0.000 0.239 98 G HA3 0.637 4.561 3.960 -0.059 0.000 0.239 98 G C 0.894 175.744 174.900 -0.083 0.000 1.476 98 G CA 0.560 45.500 45.100 -0.266 0.000 1.064 98 G HN 1.476 nan 8.290 nan 0.000 0.561 99 G N -1.935 106.875 108.800 0.016 0.000 2.992 99 G HA2 0.284 4.209 3.960 -0.059 0.000 0.229 99 G HA3 0.284 4.209 3.960 -0.059 0.000 0.229 99 G C 0.794 175.713 174.900 0.031 0.000 1.969 99 G CA 1.725 46.836 45.100 0.018 0.000 1.603 99 G HN 2.053 nan 8.290 nan 0.000 0.573 100 A N -1.319 121.515 122.820 0.022 0.000 2.018 100 A HA 0.549 4.834 4.320 -0.059 0.000 0.165 100 A C 1.388 178.984 177.584 0.020 0.000 1.969 100 A CA 1.577 53.630 52.037 0.025 0.000 1.528 100 A CB -0.403 18.608 19.000 0.018 0.000 1.630 100 A HN 0.930 nan 8.150 nan 0.000 0.325 101 E N 1.087 121.295 120.200 0.013 0.000 2.150 101 E HA 0.250 4.565 4.350 -0.059 0.000 0.193 101 E C 0.784 177.404 176.600 0.034 0.000 0.985 101 E CA 1.232 57.643 56.400 0.017 0.000 0.814 101 E CB -0.355 29.353 29.700 0.012 0.000 0.752 101 E HN 1.608 nan 8.360 nan 0.000 0.466 102 A N 0.772 123.609 122.820 0.028 0.000 1.378 102 A HA -0.215 4.070 4.320 -0.059 0.000 0.196 102 A C -0.364 177.334 177.584 0.190 0.000 1.174 102 A CA 1.218 53.299 52.037 0.073 0.000 0.787 102 A CB -0.373 18.741 19.000 0.190 0.000 1.011 102 A HN 0.214 nan 8.150 nan 0.000 0.146 103 R N 1.305 121.878 120.500 0.122 0.000 2.725 103 R HA 0.711 5.016 4.340 -0.059 0.000 0.277 103 R C -0.643 175.714 176.300 0.096 0.000 0.987 103 R CA -0.785 55.429 56.100 0.191 0.000 0.901 103 R CB 1.559 31.905 30.300 0.077 0.000 1.207 103 R HN 0.756 nan 8.270 nan 0.000 0.463 104 I N 2.845 123.483 120.570 0.113 0.000 2.382 104 I HA 0.319 4.454 4.170 -0.059 0.000 0.286 104 I C -0.401 175.830 176.117 0.190 0.000 1.002 104 I CA -0.899 60.416 61.300 0.024 0.000 1.135 104 I CB 1.630 39.470 38.000 -0.266 0.000 1.288 104 I HN 0.181 nan 8.210 nan 0.000 0.448 105 N N 5.342 124.113 118.700 0.118 0.000 2.425 105 N HA 0.466 5.171 4.740 -0.059 0.000 0.268 105 N C -0.219 175.369 175.510 0.129 0.000 0.991 105 N CA -0.201 52.924 53.050 0.125 0.000 0.931 105 N CB 2.153 40.678 38.487 0.063 0.000 1.130 105 N HN 0.685 nan 8.380 nan 0.000 0.493 106 T N -1.164 113.506 114.554 0.194 0.000 2.865 106 T HA 0.477 4.792 4.350 -0.059 0.000 0.294 106 T C -0.766 174.038 174.700 0.173 0.000 1.119 106 T CA -0.945 61.260 62.100 0.175 0.000 1.007 106 T CB 2.135 71.168 68.868 0.274 0.000 1.225 106 T HN 0.189 nan 8.240 nan 0.000 0.515 107 Q N 0.878 120.730 119.800 0.087 0.000 2.345 107 Q HA 0.465 4.770 4.340 -0.059 0.000 0.268 107 Q C -0.982 175.009 176.000 -0.015 0.000 1.054 107 Q CA -0.790 54.996 55.803 -0.028 0.000 0.835 107 Q CB 2.634 31.313 28.738 -0.098 0.000 1.339 107 Q HN 0.897 nan 8.270 nan 0.000 0.447 108 W N 1.520 122.718 121.300 -0.170 0.000 2.975 108 W HA 0.746 5.368 4.660 -0.062 0.000 0.342 108 W C -1.885 174.464 176.519 -0.283 0.000 1.168 108 W CA -1.073 56.043 57.345 -0.382 0.000 1.141 108 W CB 0.871 29.863 29.460 -0.781 0.000 1.445 108 W HN 0.403 nan 8.180 nan 0.000 0.560 109 L N 3.689 124.949 121.223 0.062 0.000 2.406 109 L HA 0.355 4.660 4.340 -0.059 0.000 0.272 109 L C -0.998 175.916 176.870 0.074 0.000 0.980 109 L CA -0.971 53.898 54.840 0.049 0.000 0.831 109 L CB 1.870 43.907 42.059 -0.035 0.000 1.253 109 L HN 0.261 nan 8.230 nan 0.000 0.406 110 L N 3.343 124.666 121.223 0.166 0.000 2.298 110 L HA 0.638 4.943 4.340 -0.059 0.000 0.284 110 L C -0.370 176.529 176.870 0.049 0.000 1.013 110 L CA 0.260 55.144 54.840 0.073 0.000 0.824 110 L CB 1.516 43.626 42.059 0.085 0.000 1.221 110 L HN 0.455 nan 8.230 nan 0.000 0.418 111 T N 3.191 117.758 114.554 0.023 0.000 2.859 111 T HA 0.633 4.948 4.350 -0.059 0.000 0.281 111 T C -0.269 174.443 174.700 0.021 0.000 1.005 111 T CA -0.448 61.660 62.100 0.012 0.000 1.025 111 T CB 1.311 70.181 68.868 0.003 0.000 0.977 111 T HN 0.660 nan 8.240 nan 0.000 0.458 112 S N 1.053 116.755 115.700 0.003 0.000 2.472 112 S HA 0.623 5.058 4.470 -0.059 0.000 0.303 112 S C 0.597 175.196 174.600 -0.001 0.000 1.099 112 S CA -0.887 57.320 58.200 0.012 0.000 1.077 112 S CB 1.469 64.663 63.200 -0.010 0.000 1.031 112 S HN 0.944 nan 8.310 nan 0.000 0.487 113 G N 2.406 111.218 108.800 0.020 0.000 2.299 113 G HA2 0.416 4.341 3.960 -0.059 0.000 0.256 113 G HA3 0.416 4.341 3.960 -0.059 0.000 0.256 113 G C 0.213 175.088 174.900 -0.041 0.000 1.259 113 G CA -0.040 45.055 45.100 -0.007 0.000 0.943 113 G HN 0.693 nan 8.290 nan 0.000 0.479 114 T N -0.859 113.667 114.554 -0.048 0.000 2.864 114 T HA 0.727 5.042 4.350 -0.059 0.000 0.289 114 T C 0.543 175.214 174.700 -0.048 0.000 1.082 114 T CA -0.101 61.960 62.100 -0.064 0.000 1.009 114 T CB 1.480 70.292 68.868 -0.093 0.000 1.234 114 T HN 0.827 nan 8.240 nan 0.000 0.526 115 T N -0.676 113.851 114.554 -0.044 0.000 2.813 115 T HA 0.268 4.583 4.350 -0.059 0.000 0.297 115 T C 1.057 175.753 174.700 -0.007 0.000 1.036 115 T CA -0.359 61.728 62.100 -0.022 0.000 1.044 115 T CB 0.473 69.333 68.868 -0.014 0.000 0.993 115 T HN 0.630 nan 8.240 nan 0.000 0.535 116 E N 0.867 121.073 120.200 0.010 0.000 2.204 116 E HA -0.079 4.236 4.350 -0.059 0.000 0.195 116 E C 2.275 178.911 176.600 0.060 0.000 0.990 116 E CA 1.343 57.761 56.400 0.029 0.000 0.821 116 E CB -0.669 29.048 29.700 0.028 0.000 0.750 116 E HN 0.829 nan 8.360 nan 0.000 0.477 117 A N 0.885 123.743 122.820 0.064 0.000 2.014 117 A HA -0.088 4.197 4.320 -0.059 0.000 0.218 117 A C 1.413 179.108 177.584 0.186 0.000 1.163 117 A CA 0.873 52.980 52.037 0.117 0.000 0.652 117 A CB -0.023 19.031 19.000 0.090 0.000 0.808 117 A HN 0.072 nan 8.150 nan 0.000 0.449 118 N N -0.426 118.303 118.700 0.049 0.000 2.273 118 N HA 0.325 5.029 4.740 -0.059 0.000 0.231 118 N C 1.042 176.370 175.510 -0.304 0.000 1.134 118 N CA 0.658 53.617 53.050 -0.152 0.000 0.856 118 N CB 0.389 38.766 38.487 -0.185 0.000 1.068 118 N HN 0.379 nan 8.380 nan 0.000 0.510 119 A N 0.622 123.403 122.820 -0.066 0.000 2.067 119 A HA -0.092 4.193 4.320 -0.059 0.000 0.219 119 A C 1.707 179.255 177.584 -0.059 0.000 1.158 119 A CA 0.527 52.529 52.037 -0.057 0.000 0.661 119 A CB -0.752 18.264 19.000 0.026 0.000 0.801 119 A HN 0.611 nan 8.150 nan 0.000 0.452 120 W N 0.670 121.969 121.300 -0.002 0.000 2.611 120 W HA 0.006 4.631 4.660 -0.058 0.000 0.251 120 W C 0.043 176.561 176.519 -0.002 0.000 1.265 120 W CA 1.000 58.343 57.345 -0.004 0.000 1.295 120 W CB -0.465 28.993 29.460 -0.005 0.000 1.129 120 W HN 0.437 nan 8.180 nan 0.000 0.630 121 K N 0.805 120.756 120.400 -0.748 0.000 2.726 121 K HA 0.195 4.480 4.320 -0.059 0.000 0.209 121 K C 1.003 177.398 176.600 -0.343 0.000 1.082 121 K CA 0.442 56.348 56.287 -0.635 0.000 1.081 121 K CB 0.113 31.907 32.500 -1.178 0.000 0.830 121 K HN -0.022 nan 8.250 nan 0.000 0.470 122 S N -1.072 114.501 115.700 -0.211 0.000 2.517 122 S HA 0.069 4.504 4.470 -0.059 0.000 0.214 122 S C 0.411 174.973 174.600 -0.063 0.000 0.991 122 S CA -0.247 57.876 58.200 -0.128 0.000 0.906 122 S CB 0.018 63.160 63.200 -0.097 0.000 0.789 122 S HN 0.118 nan 8.310 nan 0.000 0.513 123 T N 2.756 117.283 114.554 -0.043 0.000 2.840 123 T HA 0.595 4.910 4.350 -0.059 0.000 0.287 123 T C -0.613 174.088 174.700 0.002 0.000 0.991 123 T CA -0.593 61.501 62.100 -0.009 0.000 0.964 123 T CB 1.464 70.326 68.868 -0.009 0.000 0.954 123 T HN 0.184 nan 8.240 nan 0.000 0.438 124 L N 2.603 123.856 121.223 0.049 0.000 2.375 124 L HA 0.826 5.131 4.340 -0.059 0.000 0.268 124 L C -0.087 176.766 176.870 -0.028 0.000 1.058 124 L CA -1.061 53.816 54.840 0.061 0.000 0.803 124 L CB 1.391 43.565 42.059 0.192 0.000 1.212 124 L HN 0.321 nan 8.230 nan 0.000 0.451 125 V N 0.509 120.272 119.914 -0.253 0.000 2.823 125 V HA 0.985 5.070 4.120 -0.059 0.000 0.312 125 V C -0.204 175.245 176.094 -1.075 0.000 1.072 125 V CA 0.114 62.062 62.300 -0.587 0.000 0.937 125 V CB 1.873 33.493 31.823 -0.338 0.000 1.013 125 V HN 0.879 nan 8.190 nan 0.000 0.430 126 G N 3.458 111.188 108.800 -1.784 0.000 2.548 126 G HA2 0.608 4.532 3.960 -0.059 0.000 0.301 126 G HA3 0.608 4.532 3.960 -0.059 0.000 0.301 126 G C -1.718 172.502 174.900 -1.132 0.000 1.349 126 G CA -0.344 43.880 45.100 -1.460 0.000 0.792 126 G HN 1.424 nan 8.290 nan 0.000 0.481 127 H N -1.210 117.597 119.070 -0.438 0.000 2.600 127 H HA 0.806 5.326 4.556 -0.060 0.000 0.357 127 H C -1.735 173.730 175.328 0.228 0.000 1.106 127 H CA -0.932 55.062 56.048 -0.090 0.000 1.193 127 H CB 2.723 32.440 29.762 -0.074 0.000 1.594 127 H HN 0.266 nan 8.280 nan 0.000 0.526 128 D N 1.929 122.531 120.400 0.338 0.000 2.481 128 D HA 0.369 4.974 4.640 -0.059 0.000 0.244 128 D C -0.631 175.657 176.300 -0.020 0.000 1.057 128 D CA -0.464 53.607 54.000 0.118 0.000 0.848 128 D CB 2.500 43.363 40.800 0.106 0.000 1.388 128 D HN 0.659 nan 8.370 nan 0.000 0.475 129 T N 1.712 116.150 114.554 -0.193 0.000 2.829 129 T HA 0.549 4.863 4.350 -0.059 0.000 0.280 129 T C -0.548 173.967 174.700 -0.310 0.000 0.999 129 T CA -0.448 61.587 62.100 -0.108 0.000 0.983 129 T CB 0.563 69.439 68.868 0.013 0.000 0.968 129 T HN 0.068 nan 8.240 nan 0.000 0.446 130 F N 1.203 121.166 119.950 0.021 0.000 2.492 130 F HA 0.569 5.065 4.527 -0.052 0.000 0.327 130 F C 0.836 176.724 175.800 0.147 0.000 1.079 130 F CA -0.809 57.217 58.000 0.043 0.000 0.967 130 F CB 1.920 40.912 39.000 -0.012 0.000 1.169 130 F HN 0.350 nan 8.300 nan 0.000 0.472 131 T N 2.304 116.930 114.554 0.120 0.000 2.829 131 T HA 0.334 4.649 4.350 -0.059 0.000 0.280 131 T C -0.228 174.406 174.700 -0.109 0.000 0.999 131 T CA -0.959 61.094 62.100 -0.078 0.000 0.983 131 T CB 1.807 70.381 68.868 -0.490 0.000 0.968 131 T HN 0.428 nan 8.240 nan 0.000 0.446 132 K N 0.000 120.250 120.400 -0.250 0.000 2.780 132 K HA 0.000 4.285 4.320 -0.059 0.000 0.191 132 K CA 0.000 55.902 56.287 -0.642 0.000 0.838 132 K CB 0.000 31.934 32.500 -0.944 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543