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 1ndj_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTFES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN 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 3.944 3.960 -0.027 0.000 0.244 16 G C 0.000 174.657 174.900 -0.405 0.000 0.946 16 G CA 0.000 44.996 45.100 -0.174 0.000 0.502 17 I N 1.897 122.145 120.570 -0.537 0.000 2.494 17 I HA 0.077 4.231 4.170 -0.027 0.000 0.250 17 I C 1.114 177.155 176.117 -0.126 0.000 1.112 17 I CA 0.772 61.824 61.300 -0.413 0.000 1.438 17 I CB -0.280 37.337 38.000 -0.639 0.000 1.111 17 I HN -0.053 nan 8.210 nan 0.000 0.431 18 T N 2.261 116.676 114.554 -0.230 0.000 2.866 18 T HA 0.352 4.686 4.350 -0.027 0.000 0.293 18 T C 0.291 174.883 174.700 -0.181 0.000 1.005 18 T CA 0.924 62.898 62.100 -0.211 0.000 1.162 18 T CB 0.278 69.031 68.868 -0.191 0.000 0.968 18 T HN 0.689 nan 8.240 nan 0.000 0.530 19 G N 2.462 111.123 108.800 -0.232 0.000 2.362 19 G HA2 0.336 4.279 3.960 -0.027 0.000 0.288 19 G HA3 0.336 4.279 3.960 -0.027 0.000 0.288 19 G C -1.023 173.647 174.900 -0.382 0.000 1.305 19 G CA -0.965 43.944 45.100 -0.317 0.000 0.910 19 G HN 0.669 nan 8.290 nan 0.000 0.518 20 T N 0.426 114.684 114.554 -0.493 0.000 2.797 20 T HA 0.658 4.991 4.350 -0.027 0.000 0.279 20 T C -1.177 173.114 174.700 -0.683 0.000 0.991 20 T CA 0.115 61.912 62.100 -0.505 0.000 0.979 20 T CB 1.073 69.686 68.868 -0.425 0.000 0.943 20 T HN 0.474 nan 8.240 nan 0.000 0.444 21 W N 1.621 122.566 121.300 -0.591 0.000 2.950 21 W HA 0.648 5.292 4.660 -0.026 0.000 0.340 21 W C -1.367 174.947 176.519 -0.342 0.000 1.139 21 W CA -0.920 56.242 57.345 -0.306 0.000 1.188 21 W CB 1.382 30.845 29.460 0.005 0.000 1.426 21 W HN 0.568 nan 8.180 nan 0.000 0.531 22 Y N 2.054 122.684 120.300 0.550 0.000 2.442 22 Y HA 0.317 4.855 4.550 -0.021 0.000 0.344 22 Y C 0.369 176.425 175.900 0.259 0.000 0.976 22 Y CA -1.305 56.999 58.100 0.339 0.000 1.040 22 Y CB 1.300 39.857 38.460 0.161 0.000 1.228 22 Y HN 0.430 nan 8.280 nan 0.000 0.451 23 N N 0.835 119.621 118.700 0.144 0.000 2.538 23 N HA 0.093 4.816 4.740 -0.027 0.000 0.292 23 N C 0.703 176.216 175.510 0.005 0.000 1.262 23 N CA -0.691 52.225 53.050 -0.224 0.000 0.976 23 N CB 0.520 38.580 38.487 -0.711 0.000 1.161 23 N HN 0.648 nan 8.380 nan 0.000 0.598 24 Q N -0.331 119.462 119.800 -0.012 0.000 2.435 24 Q HA 0.061 4.385 4.340 -0.027 0.000 0.207 24 Q C 0.852 176.884 176.000 0.054 0.000 0.956 24 Q CA 1.037 56.866 55.803 0.044 0.000 0.917 24 Q CB -0.437 28.334 28.738 0.055 0.000 0.997 24 Q HN 0.742 nan 8.270 nan 0.000 0.497 25 L N -0.110 121.151 121.223 0.063 0.000 2.591 25 L HA 0.239 4.563 4.340 -0.027 0.000 0.228 25 L C 1.151 178.070 176.870 0.083 0.000 1.133 25 L CA 0.537 55.422 54.840 0.076 0.000 0.880 25 L CB -0.093 42.023 42.059 0.096 0.000 1.033 25 L HN 0.477 nan 8.230 nan 0.000 0.450 26 G N -0.746 108.110 108.800 0.092 0.000 2.175 26 G HA2 -0.261 3.683 3.960 -0.027 0.000 0.244 26 G HA3 -0.261 3.683 3.960 -0.027 0.000 0.244 26 G C 0.396 175.384 174.900 0.146 0.000 0.982 26 G CA 0.241 45.403 45.100 0.102 0.000 0.641 26 G HN 0.291 nan 8.290 nan 0.000 0.527 27 S N 0.403 116.196 115.700 0.155 0.000 2.576 27 S HA 0.521 4.975 4.470 -0.027 0.000 0.272 27 S C 0.456 175.089 174.600 0.055 0.000 1.352 27 S CA 0.869 59.142 58.200 0.121 0.000 1.021 27 S CB 1.084 64.429 63.200 0.241 0.000 0.887 27 S HN 0.449 nan 8.310 nan 0.000 0.542 28 T N 3.116 117.581 114.554 -0.149 0.000 2.809 28 T HA 0.403 4.737 4.350 -0.027 0.000 0.284 28 T C -1.151 173.292 174.700 -0.429 0.000 0.992 28 T CA -0.297 61.695 62.100 -0.180 0.000 0.957 28 T CB 0.317 69.154 68.868 -0.051 0.000 0.942 28 T HN 0.406 nan 8.240 nan 0.000 0.439 29 F N 5.390 125.023 119.950 -0.527 0.000 2.361 29 F HA 0.630 5.127 4.527 -0.050 0.000 0.364 29 F C -0.982 174.584 175.800 -0.390 0.000 1.117 29 F CA -2.011 55.647 58.000 -0.570 0.000 1.071 29 F CB 0.186 38.811 39.000 -0.624 0.000 1.188 29 F HN 0.428 nan 8.300 nan 0.000 0.464 30 I N 7.625 127.927 120.570 -0.446 0.000 2.330 30 I HA 0.526 4.680 4.170 -0.027 0.000 0.289 30 I C -0.879 174.864 176.117 -0.623 0.000 1.001 30 I CA -0.790 60.226 61.300 -0.474 0.000 1.193 30 I CB 1.268 39.107 38.000 -0.269 0.000 1.345 30 I HN 0.403 nan 8.210 nan 0.000 0.461 31 V N 1.719 121.218 119.914 -0.692 0.000 3.147 31 V HA 0.647 4.751 4.120 -0.027 0.000 0.306 31 V C -0.443 175.401 176.094 -0.417 0.000 1.209 31 V CA -0.649 61.264 62.300 -0.644 0.000 1.023 31 V CB 1.920 33.107 31.823 -1.060 0.000 1.059 31 V HN 0.604 nan 8.190 nan 0.000 0.435 32 T N 1.866 116.230 114.554 -0.316 0.000 2.792 32 T HA 0.751 5.085 4.350 -0.027 0.000 0.280 32 T C -0.041 174.532 174.700 -0.211 0.000 0.990 32 T CA 0.038 62.000 62.100 -0.230 0.000 0.960 32 T CB 1.522 70.297 68.868 -0.154 0.000 0.939 32 T HN 1.307 nan 8.240 nan 0.000 0.439 33 A N 2.947 125.619 122.820 -0.247 0.000 2.444 33 A HA 0.701 5.004 4.320 -0.027 0.000 0.332 33 A C 0.886 178.449 177.584 -0.036 0.000 1.430 33 A CA -0.684 51.190 52.037 -0.271 0.000 0.975 33 A CB -0.264 18.292 19.000 -0.740 0.000 1.147 33 A HN 0.960 nan 8.150 nan 0.000 0.524 34 G N 0.492 109.351 108.800 0.099 0.000 2.569 34 G HA2 0.439 4.383 3.960 -0.027 0.000 0.249 34 G HA3 0.439 4.383 3.960 -0.027 0.000 0.249 34 G C 1.055 176.056 174.900 0.170 0.000 1.216 34 G CA 0.079 45.239 45.100 0.099 0.000 0.845 34 G HN 1.238 nan 8.290 nan 0.000 0.568 35 A N 0.321 123.196 122.820 0.092 0.000 2.172 35 A HA 0.012 4.316 4.320 -0.027 0.000 0.216 35 A C 1.620 179.224 177.584 0.034 0.000 1.154 35 A CA 1.608 53.693 52.037 0.080 0.000 0.701 35 A CB -0.132 18.894 19.000 0.043 0.000 0.789 35 A HN 0.636 nan 8.150 nan 0.000 0.465 36 D N -1.681 118.736 120.400 0.027 0.000 2.370 36 D HA 0.268 4.892 4.640 -0.027 0.000 0.230 36 D C 1.061 177.318 176.300 -0.072 0.000 1.143 36 D CA 0.457 54.447 54.000 -0.017 0.000 0.834 36 D CB -0.806 39.993 40.800 -0.001 0.000 0.944 36 D HN 0.572 nan 8.370 nan 0.000 0.504 37 G N -0.430 108.264 108.800 -0.176 0.000 2.168 37 G HA2 -0.201 3.742 3.960 -0.027 0.000 0.263 37 G HA3 -0.201 3.742 3.960 -0.027 0.000 0.263 37 G C 0.477 175.322 174.900 -0.092 0.000 0.977 37 G CA 0.249 45.085 45.100 -0.440 0.000 0.659 37 G HN 0.860 nan 8.290 nan 0.000 0.533 38 A N -0.666 122.222 122.820 0.113 0.000 2.293 38 A HA 0.848 5.151 4.320 -0.027 0.000 0.302 38 A C -0.420 177.299 177.584 0.225 0.000 1.119 38 A CA -0.372 51.755 52.037 0.149 0.000 0.823 38 A CB 1.214 20.261 19.000 0.077 0.000 1.097 38 A HN 0.861 nan 8.150 nan 0.000 0.491 39 L N 1.300 122.615 121.223 0.153 0.000 2.356 39 L HA 0.680 5.003 4.340 -0.027 0.000 0.277 39 L C -0.214 176.661 176.870 0.008 0.000 0.996 39 L CA 0.429 55.304 54.840 0.059 0.000 0.822 39 L CB 1.853 43.977 42.059 0.108 0.000 1.256 39 L HN 0.832 nan 8.230 nan 0.000 0.413 40 T N 1.569 116.081 114.554 -0.070 0.000 2.916 40 T HA 0.946 5.280 4.350 -0.027 0.000 0.305 40 T C -0.152 174.460 174.700 -0.148 0.000 1.119 40 T CA -0.339 61.718 62.100 -0.073 0.000 1.008 40 T CB 2.174 71.013 68.868 -0.048 0.000 1.129 40 T HN 0.907 nan 8.240 nan 0.000 0.480 41 G N 1.098 109.826 108.800 -0.119 0.000 2.404 41 G HA2 0.533 4.477 3.960 -0.027 0.000 0.253 41 G HA3 0.533 4.477 3.960 -0.027 0.000 0.253 41 G C -1.107 173.750 174.900 -0.072 0.000 1.253 41 G CA -0.005 45.004 45.100 -0.152 0.000 0.917 41 G HN 1.219 nan 8.290 nan 0.000 0.480 42 T N -2.481 112.036 114.554 -0.062 0.000 2.883 42 T HA 0.742 5.075 4.350 -0.027 0.000 0.301 42 T C -1.695 173.087 174.700 0.137 0.000 1.158 42 T CA -0.609 61.516 62.100 0.043 0.000 1.007 42 T CB 2.549 71.431 68.868 0.023 0.000 1.186 42 T HN 1.286 nan 8.240 nan 0.000 0.499 43 F N 0.706 120.707 119.950 0.085 0.000 2.547 43 F HA 0.630 5.150 4.527 -0.012 0.000 0.316 43 F C -0.496 175.479 175.800 0.291 0.000 1.121 43 F CA -0.820 57.272 58.000 0.153 0.000 0.911 43 F CB 2.194 41.245 39.000 0.085 0.000 1.179 43 F HN 0.872 nan 8.300 nan 0.000 0.443 44 E N 3.874 124.220 120.200 0.243 0.000 2.186 44 E HA 0.296 4.630 4.350 -0.027 0.000 0.255 44 E C -1.145 175.713 176.600 0.430 0.000 0.881 44 E CA -0.426 56.201 56.400 0.378 0.000 0.752 44 E CB 1.298 31.101 29.700 0.173 0.000 1.176 44 E HN 0.530 nan 8.360 nan 0.000 0.421 45 S N 2.724 118.832 115.700 0.680 0.000 2.549 45 S HA 0.249 4.703 4.470 -0.027 0.000 0.279 45 S C 0.931 175.698 174.600 0.277 0.000 1.321 45 S CA 0.299 58.822 58.200 0.539 0.000 1.054 45 S CB 0.975 64.360 63.200 0.308 0.000 0.899 45 S HN 0.671 nan 8.310 nan 0.000 0.497 46 A N 4.040 126.987 122.820 0.213 0.000 2.208 46 A HA 0.364 4.667 4.320 -0.027 0.000 0.209 46 A C 0.729 178.358 177.584 0.074 0.000 1.161 46 A CA 0.735 52.848 52.037 0.126 0.000 0.782 46 A CB -0.357 18.710 19.000 0.112 0.000 0.816 46 A HN 1.066 nan 8.150 nan 0.000 0.477 47 V N -6.127 113.815 119.914 0.046 0.000 3.165 47 V HA 0.908 5.012 4.120 -0.027 0.000 0.309 47 V C 0.263 176.288 176.094 -0.115 0.000 1.267 47 V CA -0.404 61.882 62.300 -0.025 0.000 1.067 47 V CB 0.787 32.587 31.823 -0.038 0.000 1.082 47 V HN 1.910 nan 8.190 nan 0.000 0.451 48 G N 1.270 109.980 108.800 -0.149 0.000 2.728 48 G HA2 -0.159 3.785 3.960 -0.027 0.000 0.294 48 G HA3 -0.159 3.785 3.960 -0.027 0.000 0.294 48 G C -0.351 174.442 174.900 -0.178 0.000 1.342 48 G CA 0.128 45.083 45.100 -0.243 0.000 0.866 48 G HN 1.864 nan 8.290 nan 0.000 0.534 49 N N 1.285 119.856 118.700 -0.215 0.000 3.178 49 N HA 0.560 5.283 4.740 -0.027 0.000 0.300 49 N C 0.257 175.728 175.510 -0.064 0.000 1.242 49 N CA 1.058 54.041 53.050 -0.112 0.000 1.192 49 N CB -0.607 37.816 38.487 -0.107 0.000 1.463 49 N HN 1.411 nan 8.380 nan 0.000 0.539 50 A N 1.303 124.126 122.820 0.006 0.000 2.593 50 A HA 0.805 5.109 4.320 -0.027 0.000 0.290 50 A C -1.272 176.468 177.584 0.260 0.000 1.126 50 A CA -0.683 51.466 52.037 0.187 0.000 0.695 50 A CB 1.380 20.419 19.000 0.065 0.000 1.290 50 A HN 0.504 nan 8.150 nan 0.000 0.414 51 E N 0.065 120.518 120.200 0.421 0.000 3.097 51 E HA 0.470 4.804 4.350 -0.027 0.000 0.325 51 E C -0.527 176.172 176.600 0.166 0.000 1.093 51 E CA 0.072 56.610 56.400 0.229 0.000 0.893 51 E CB 0.134 29.892 29.700 0.096 0.000 1.209 51 E HN 2.121 nan 8.360 nan 0.000 0.462 52 S N 0.743 116.478 115.700 0.057 0.000 3.859 52 S HA -0.170 4.284 4.470 -0.027 0.000 0.678 52 S C -0.405 174.221 174.600 0.045 0.000 1.658 52 S CA 0.484 58.663 58.200 -0.034 0.000 1.761 52 S CB -0.028 63.041 63.200 -0.219 0.000 0.350 52 S HN 0.716 nan 8.310 nan 0.000 1.312 53 R N 0.619 121.133 120.500 0.024 0.000 2.594 53 R HA 0.488 4.811 4.340 -0.027 0.000 0.272 53 R C -0.846 175.384 176.300 -0.117 0.000 1.074 53 R CA 0.241 56.386 56.100 0.074 0.000 1.105 53 R CB 0.303 30.638 30.300 0.058 0.000 1.008 53 R HN 0.438 nan 8.270 nan 0.000 0.472 54 Y N 0.252 120.635 120.300 0.137 0.000 2.468 54 Y HA 0.285 4.801 4.550 -0.058 0.000 0.342 54 Y C 0.016 175.919 175.900 0.004 0.000 1.021 54 Y CA -1.093 57.035 58.100 0.047 0.000 1.079 54 Y CB 1.398 39.818 38.460 -0.067 0.000 1.226 54 Y HN 0.189 nan 8.280 nan 0.000 0.460 55 V N 5.029 125.005 119.914 0.104 0.000 2.599 55 V HA 0.073 4.177 4.120 -0.027 0.000 0.300 55 V C -0.042 176.080 176.094 0.048 0.000 1.034 55 V CA 0.050 62.381 62.300 0.052 0.000 1.115 55 V CB -0.214 31.625 31.823 0.026 0.000 0.934 55 V HN 0.582 nan 8.190 nan 0.000 0.485 56 L N 3.498 124.753 121.223 0.053 0.000 2.301 56 L HA 1.063 5.387 4.340 -0.027 0.000 0.264 56 L C -0.347 176.567 176.870 0.072 0.000 1.016 56 L CA -0.224 54.665 54.840 0.082 0.000 0.821 56 L CB 2.348 44.484 42.059 0.129 0.000 1.346 56 L HN 0.541 nan 8.230 nan 0.000 0.429 57 T N -0.580 114.050 114.554 0.127 0.000 2.885 57 T HA 0.829 5.163 4.350 -0.027 0.000 0.322 57 T C -0.634 174.185 174.700 0.199 0.000 1.387 57 T CA 0.138 62.309 62.100 0.118 0.000 1.041 57 T CB 1.446 70.358 68.868 0.074 0.000 1.287 57 T HN 1.379 nan 8.240 nan 0.000 0.491 58 G N 2.313 111.228 108.800 0.191 0.000 2.578 58 G HA2 0.718 4.662 3.960 -0.027 0.000 0.302 58 G HA3 0.718 4.662 3.960 -0.027 0.000 0.302 58 G C -1.985 173.035 174.900 0.199 0.000 1.243 58 G CA -0.738 44.505 45.100 0.239 0.000 0.843 58 G HN 0.737 nan 8.290 nan 0.000 0.486 59 R N -1.144 119.493 120.500 0.228 0.000 2.707 59 R HA 0.576 4.899 4.340 -0.027 0.000 0.272 59 R C -1.756 174.706 176.300 0.270 0.000 1.011 59 R CA -0.648 55.568 56.100 0.193 0.000 0.893 59 R CB 1.737 32.092 30.300 0.092 0.000 1.233 59 R HN 0.944 nan 8.270 nan 0.000 0.464 60 Y N -2.118 118.226 120.300 0.073 0.000 2.597 60 Y HA 0.440 4.970 4.550 -0.034 0.000 0.340 60 Y C -1.007 174.928 175.900 0.058 0.000 1.097 60 Y CA -1.489 56.656 58.100 0.075 0.000 1.037 60 Y CB 1.235 39.730 38.460 0.060 0.000 1.305 60 Y HN 0.441 nan 8.280 nan 0.000 0.463 61 D N 1.509 121.922 120.400 0.021 0.000 2.338 61 D HA 0.140 4.764 4.640 -0.027 0.000 0.255 61 D C 0.820 177.050 176.300 -0.116 0.000 1.237 61 D CA 0.526 54.480 54.000 -0.076 0.000 0.883 61 D CB 1.179 42.011 40.800 0.053 0.000 1.087 61 D HN 0.702 nan 8.370 nan 0.000 0.485 62 S N 2.421 117.914 115.700 -0.345 0.000 2.562 62 S HA 0.143 4.597 4.470 -0.027 0.000 0.221 62 S C 0.874 175.479 174.600 0.009 0.000 0.975 62 S CA 0.026 58.115 58.200 -0.184 0.000 0.918 62 S CB 0.266 63.297 63.200 -0.282 0.000 0.772 62 S HN 0.450 nan 8.310 nan 0.000 0.531 63 A N 2.649 125.470 122.820 0.003 0.000 3.159 63 A HA 0.612 4.916 4.320 -0.027 0.000 0.330 63 A C -2.625 174.988 177.584 0.048 0.000 1.032 63 A CA -1.400 50.656 52.037 0.032 0.000 0.841 63 A CB 0.374 19.380 19.000 0.010 0.000 1.093 63 A HN 0.380 nan 8.150 nan 0.000 0.478 64 P HA 0.404 nan 4.420 nan 0.000 0.274 64 P C 0.431 177.769 177.300 0.063 0.000 1.256 64 P CA -0.073 63.077 63.100 0.084 0.000 0.795 64 P CB 0.732 32.507 31.700 0.124 0.000 1.038 65 A N 1.059 123.911 122.820 0.054 0.000 2.547 65 A HA 0.104 4.408 4.320 -0.027 0.000 0.233 65 A C 1.545 179.153 177.584 0.041 0.000 1.067 65 A CA 0.558 52.619 52.037 0.041 0.000 0.763 65 A CB -0.879 18.143 19.000 0.036 0.000 1.007 65 A HN 0.594 nan 8.150 nan 0.000 0.506 66 T N 0.799 115.373 114.554 0.033 0.000 2.896 66 T HA -0.100 4.234 4.350 -0.027 0.000 0.263 66 T C 1.499 176.216 174.700 0.028 0.000 1.050 66 T CA 1.601 63.720 62.100 0.031 0.000 1.140 66 T CB -0.449 68.434 68.868 0.026 0.000 0.877 66 T HN 0.954 nan 8.240 nan 0.000 0.457 67 D N 1.490 121.905 120.400 0.025 0.000 2.172 67 D HA -0.016 4.608 4.640 -0.027 0.000 0.196 67 D C 1.433 177.746 176.300 0.021 0.000 0.999 67 D CA 1.431 55.444 54.000 0.021 0.000 0.856 67 D CB -0.741 40.070 40.800 0.019 0.000 0.934 67 D HN 0.525 nan 8.370 nan 0.000 0.453 68 G N -1.250 107.565 108.800 0.025 0.000 2.186 68 G HA2 -0.103 3.841 3.960 -0.027 0.000 0.130 68 G HA3 -0.103 3.841 3.960 -0.027 0.000 0.130 68 G C -0.105 174.805 174.900 0.017 0.000 1.031 68 G CA -0.006 45.107 45.100 0.022 0.000 0.697 68 G HN 0.465 nan 8.290 nan 0.000 0.494 69 S N -0.320 115.395 115.700 0.024 0.000 2.652 69 S HA 0.755 5.209 4.470 -0.027 0.000 0.270 69 S C 1.198 175.813 174.600 0.025 0.000 1.243 69 S CA -0.037 58.177 58.200 0.022 0.000 0.999 69 S CB 1.563 64.780 63.200 0.028 0.000 0.973 69 S HN 1.331 nan 8.310 nan 0.000 0.544 70 G N 0.517 109.327 108.800 0.018 0.000 2.699 70 G HA2 0.337 4.281 3.960 -0.027 0.000 0.246 70 G HA3 0.337 4.281 3.960 -0.027 0.000 0.246 70 G C -0.530 174.421 174.900 0.084 0.000 1.219 70 G CA -0.351 44.760 45.100 0.020 0.000 0.866 70 G HN 0.570 nan 8.290 nan 0.000 0.572 71 T N 1.049 115.694 114.554 0.151 0.000 2.738 71 T HA 0.529 4.863 4.350 -0.027 0.000 0.298 71 T C 0.681 175.513 174.700 0.220 0.000 0.962 71 T CA 0.078 62.315 62.100 0.228 0.000 0.972 71 T CB 0.958 70.055 68.868 0.382 0.000 0.928 71 T HN 0.820 nan 8.240 nan 0.000 0.474 72 A N 4.051 126.974 122.820 0.172 0.000 2.407 72 A HA 0.731 5.035 4.320 -0.027 0.000 0.248 72 A C -0.286 177.422 177.584 0.207 0.000 1.082 72 A CA -0.346 51.787 52.037 0.159 0.000 0.785 72 A CB -0.146 18.919 19.000 0.108 0.000 1.020 72 A HN 0.790 nan 8.150 nan 0.000 0.489 73 L N -1.347 120.002 121.223 0.209 0.000 2.892 73 L HA 0.998 5.322 4.340 -0.027 0.000 0.269 73 L C -0.122 176.887 176.870 0.232 0.000 1.058 73 L CA -0.059 54.939 54.840 0.263 0.000 0.923 73 L CB 0.963 43.221 42.059 0.332 0.000 1.518 73 L HN 1.329 nan 8.230 nan 0.000 0.402 74 G N -1.503 107.473 108.800 0.294 0.000 2.667 74 G HA2 0.624 4.567 3.960 -0.027 0.000 0.294 74 G HA3 0.624 4.567 3.960 -0.027 0.000 0.294 74 G C -2.546 172.576 174.900 0.370 0.000 1.467 74 G CA -0.089 45.132 45.100 0.202 0.000 0.852 74 G HN 1.477 nan 8.290 nan 0.000 0.521 75 W N -0.285 121.100 121.300 0.141 0.000 3.074 75 W HA 0.814 5.400 4.660 -0.123 0.000 0.332 75 W C -0.998 175.636 176.519 0.192 0.000 1.253 75 W CA -1.273 56.146 57.345 0.123 0.000 1.180 75 W CB 1.004 30.504 29.460 0.068 0.000 1.445 75 W HN 0.611 nan 8.180 nan 0.000 0.573 76 T N 1.678 116.437 114.554 0.342 0.000 2.876 76 T HA 0.639 4.972 4.350 -0.027 0.000 0.289 76 T C -1.412 173.407 174.700 0.198 0.000 1.014 76 T CA -0.693 61.532 62.100 0.209 0.000 0.986 76 T CB 1.889 70.811 68.868 0.089 0.000 1.021 76 T HN 0.448 nan 8.240 nan 0.000 0.458 77 V N 2.036 121.980 119.914 0.049 0.000 2.483 77 V HA 0.701 4.805 4.120 -0.027 0.000 0.297 77 V C -0.023 175.733 176.094 -0.564 0.000 1.027 77 V CA -1.004 61.104 62.300 -0.321 0.000 0.855 77 V CB 1.511 32.884 31.823 -0.749 0.000 0.995 77 V HN 1.124 nan 8.190 nan 0.000 0.424 78 A N 4.276 126.869 122.820 -0.379 0.000 2.276 78 A HA 0.478 4.782 4.320 -0.027 0.000 0.300 78 A C -0.314 177.062 177.584 -0.347 0.000 1.235 78 A CA -0.386 51.488 52.037 -0.271 0.000 0.867 78 A CB 0.018 18.981 19.000 -0.061 0.000 1.137 78 A HN 0.935 nan 8.150 nan 0.000 0.527 79 W N 2.736 123.983 121.300 -0.088 0.000 2.423 79 W HA 0.211 4.995 4.660 0.207 0.000 0.447 79 W C 0.916 177.483 176.519 0.080 0.000 0.711 79 W CA 0.141 57.331 57.345 -0.259 0.000 2.283 79 W CB 0.029 29.263 29.460 -0.376 0.000 0.914 79 W HN 0.554 nan 8.180 nan 0.000 0.641 80 K N 2.704 123.308 120.400 0.339 0.000 2.292 80 K HA 0.243 4.547 4.320 -0.027 0.000 0.257 80 K C -0.331 176.446 176.600 0.296 0.000 0.940 80 K CA -0.447 56.026 56.287 0.311 0.000 0.811 80 K CB 0.824 33.411 32.500 0.144 0.000 1.120 80 K HN 0.154 nan 8.250 nan 0.000 0.428 81 N N 1.767 120.559 118.700 0.153 0.000 3.278 81 N HA 0.163 4.886 4.740 -0.027 0.000 0.307 81 N C -0.010 175.409 175.510 -0.152 0.000 1.551 81 N CA -0.678 52.315 53.050 -0.094 0.000 0.794 81 N CB -0.094 38.162 38.487 -0.384 0.000 1.770 81 N HN 0.338 nan 8.380 nan 0.000 0.612 82 N N -1.329 117.155 118.700 -0.359 0.000 2.443 82 N HA -0.011 4.713 4.740 -0.027 0.000 0.184 82 N C 0.355 175.595 175.510 -0.449 0.000 1.037 82 N CA 1.084 53.850 53.050 -0.473 0.000 0.896 82 N CB -0.310 37.752 38.487 -0.709 0.000 0.959 82 N HN 0.478 nan 8.380 nan 0.000 0.442 83 Y N -0.293 119.983 120.300 -0.042 0.000 2.396 83 Y HA 0.276 4.806 4.550 -0.033 0.000 0.292 83 Y C 0.651 176.568 175.900 0.028 0.000 1.128 83 Y CA 0.025 58.118 58.100 -0.011 0.000 1.194 83 Y CB 0.369 38.814 38.460 -0.025 0.000 1.124 83 Y HN -0.080 nan 8.280 nan 0.000 0.543 84 R N -0.770 119.853 120.500 0.204 0.000 2.752 84 R HA 0.495 4.819 4.340 -0.027 0.000 0.271 84 R C -1.815 174.592 176.300 0.179 0.000 1.026 84 R CA -1.039 55.165 56.100 0.173 0.000 0.901 84 R CB 0.923 31.341 30.300 0.197 0.000 1.243 84 R HN -0.197 nan 8.270 nan 0.000 0.463 85 N N -0.388 118.350 118.700 0.063 0.000 2.571 85 N HA 0.315 5.039 4.740 -0.027 0.000 0.286 85 N C -0.974 174.382 175.510 -0.257 0.000 1.138 85 N CA -0.309 52.711 53.050 -0.049 0.000 0.859 85 N CB 2.136 40.539 38.487 -0.139 0.000 1.414 85 N HN 0.782 nan 8.380 nan 0.000 0.529 86 A N 2.101 124.865 122.820 -0.093 0.000 2.278 86 A HA 0.123 4.426 4.320 -0.027 0.000 0.212 86 A C 0.036 177.595 177.584 -0.042 0.000 1.213 86 A CA 0.107 52.090 52.037 -0.090 0.000 0.840 86 A CB -0.549 18.419 19.000 -0.054 0.000 0.866 86 A HN 0.769 nan 8.150 nan 0.000 0.489 87 H N 0.429 119.550 119.070 0.086 0.000 2.592 87 H HA -0.149 4.390 4.556 -0.029 0.000 0.323 87 H C 0.081 175.444 175.328 0.058 0.000 1.117 87 H CA 0.896 56.983 56.048 0.064 0.000 1.120 87 H CB -2.029 27.753 29.762 0.034 0.000 1.561 87 H HN 0.832 nan 8.280 nan 0.000 0.409 88 S N -1.700 114.116 115.700 0.195 0.000 2.565 88 S HA 0.892 5.345 4.470 -0.027 0.000 0.269 88 S C -0.773 174.031 174.600 0.340 0.000 1.153 88 S CA -0.483 57.826 58.200 0.182 0.000 0.835 88 S CB 2.958 66.191 63.200 0.056 0.000 1.122 88 S HN 0.927 nan 8.310 nan 0.000 0.462 89 A N 0.890 123.857 122.820 0.245 0.000 2.486 89 A HA 0.855 5.159 4.320 -0.027 0.000 0.300 89 A C -0.516 177.165 177.584 0.161 0.000 1.048 89 A CA -0.719 51.443 52.037 0.209 0.000 0.696 89 A CB 1.795 20.823 19.000 0.047 0.000 1.278 89 A HN 0.828 nan 8.150 nan 0.000 0.405 90 T N 1.901 116.560 114.554 0.174 0.000 2.823 90 T HA 0.702 5.036 4.350 -0.027 0.000 0.279 90 T C -0.033 174.486 174.700 -0.302 0.000 0.998 90 T CA 0.000 61.987 62.100 -0.189 0.000 0.994 90 T CB 1.284 69.849 68.868 -0.506 0.000 0.960 90 T HN 1.028 nan 8.240 nan 0.000 0.448 91 T N 0.455 114.801 114.554 -0.346 0.000 2.824 91 T HA 0.573 4.907 4.350 -0.027 0.000 0.282 91 T C -0.945 173.522 174.700 -0.390 0.000 0.993 91 T CA -0.865 61.089 62.100 -0.242 0.000 0.967 91 T CB 0.966 69.769 68.868 -0.108 0.000 0.960 91 T HN 0.540 nan 8.240 nan 0.000 0.441 92 W N 2.162 123.096 121.300 -0.610 0.000 2.391 92 W HA 0.558 5.147 4.660 -0.118 0.000 0.311 92 W C 0.140 176.315 176.519 -0.573 0.000 1.087 92 W CA -0.849 56.069 57.345 -0.711 0.000 1.209 92 W CB 2.048 30.544 29.460 -1.607 0.000 1.273 92 W HN 0.693 nan 8.180 nan 0.000 0.482 93 S N 2.227 117.869 115.700 -0.096 0.000 2.519 93 S HA 0.856 5.309 4.470 -0.027 0.000 0.309 93 S C -0.060 174.555 174.600 0.025 0.000 1.100 93 S CA -0.056 58.123 58.200 -0.035 0.000 1.059 93 S CB 1.199 64.386 63.200 -0.022 0.000 1.008 93 S HN 0.738 nan 8.310 nan 0.000 0.478 94 G N 2.905 111.746 108.800 0.069 0.000 2.510 94 G HA2 0.522 4.465 3.960 -0.027 0.000 0.277 94 G HA3 0.522 4.465 3.960 -0.027 0.000 0.277 94 G C -2.158 172.822 174.900 0.135 0.000 1.223 94 G CA -0.720 44.445 45.100 0.109 0.000 0.887 94 G HN 0.810 nan 8.290 nan 0.000 0.485 95 Q N -1.040 118.848 119.800 0.147 0.000 2.379 95 Q HA 0.578 4.901 4.340 -0.027 0.000 0.278 95 Q C -1.818 174.286 176.000 0.173 0.000 1.068 95 Q CA -1.040 54.855 55.803 0.153 0.000 0.816 95 Q CB 2.766 31.566 28.738 0.103 0.000 1.387 95 Q HN 0.705 nan 8.270 nan 0.000 0.413 96 Y N 1.561 121.898 120.300 0.063 0.000 2.304 96 Y HA 0.484 5.019 4.550 -0.026 0.000 0.328 96 Y C -1.300 174.641 175.900 0.069 0.000 1.123 96 Y CA -0.468 57.646 58.100 0.024 0.000 1.218 96 Y CB 1.217 39.672 38.460 -0.009 0.000 1.207 96 Y HN 0.464 nan 8.280 nan 0.000 0.495 97 V N 7.537 127.118 119.914 -0.555 0.000 2.380 97 V HA 0.448 4.551 4.120 -0.027 0.000 0.286 97 V C 0.702 176.432 176.094 -0.606 0.000 1.015 97 V CA -0.562 61.454 62.300 -0.474 0.000 0.834 97 V CB 0.703 32.445 31.823 -0.135 0.000 1.009 97 V HN 1.117 nan 8.190 nan 0.000 0.428 98 G N 2.654 111.035 108.800 -0.697 0.000 2.716 98 G HA2 0.615 4.559 3.960 -0.027 0.000 0.251 98 G HA3 0.615 4.559 3.960 -0.027 0.000 0.251 98 G C 0.317 175.176 174.900 -0.068 0.000 1.224 98 G CA 0.536 45.470 45.100 -0.277 0.000 0.891 98 G HN 1.486 nan 8.290 nan 0.000 0.561 99 G N -2.443 106.374 108.800 0.028 0.000 2.369 99 G HA2 0.507 4.451 3.960 -0.027 0.000 0.295 99 G HA3 0.507 4.451 3.960 -0.027 0.000 0.295 99 G C 0.476 175.413 174.900 0.062 0.000 1.298 99 G CA 0.291 45.414 45.100 0.039 0.000 0.940 99 G HN 1.513 nan 8.290 nan 0.000 0.536 100 A N -1.056 121.794 122.820 0.050 0.000 2.119 100 A HA 0.386 4.689 4.320 -0.027 0.000 0.216 100 A C 1.077 178.696 177.584 0.058 0.000 1.152 100 A CA 1.887 53.953 52.037 0.047 0.000 0.708 100 A CB -0.003 19.017 19.000 0.034 0.000 0.805 100 A HN 0.515 nan 8.150 nan 0.000 0.460 101 E N 1.033 121.276 120.200 0.071 0.000 2.884 101 E HA 0.480 4.814 4.350 -0.027 0.000 0.221 101 E C -0.409 176.277 176.600 0.142 0.000 1.137 101 E CA -0.331 56.127 56.400 0.097 0.000 1.160 101 E CB 0.235 29.985 29.700 0.083 0.000 1.385 101 E HN 0.412 nan 8.360 nan 0.000 0.442 102 A N 2.825 125.758 122.820 0.189 0.000 2.498 102 A HA 0.341 4.644 4.320 -0.027 0.000 0.239 102 A C -0.063 177.800 177.584 0.464 0.000 1.068 102 A CA 0.030 52.253 52.037 0.310 0.000 0.766 102 A CB 0.286 19.571 19.000 0.475 0.000 1.003 102 A HN 0.505 nan 8.150 nan 0.000 0.497 103 R N 0.907 121.630 120.500 0.373 0.000 2.725 103 R HA 0.680 5.003 4.340 -0.027 0.000 0.277 103 R C -1.375 175.051 176.300 0.211 0.000 0.987 103 R CA -0.513 55.809 56.100 0.370 0.000 0.901 103 R CB 1.616 32.056 30.300 0.233 0.000 1.207 103 R HN 0.531 nan 8.270 nan 0.000 0.463 104 I N 2.230 122.878 120.570 0.130 0.000 2.359 104 I HA 0.291 4.445 4.170 -0.027 0.000 0.284 104 I C -0.626 175.668 176.117 0.295 0.000 1.018 104 I CA -0.802 60.552 61.300 0.090 0.000 1.173 104 I CB 1.331 39.217 38.000 -0.190 0.000 1.326 104 I HN 0.457 nan 8.210 nan 0.000 0.462 105 N N 5.473 124.313 118.700 0.232 0.000 2.439 105 N HA 0.324 5.048 4.740 -0.027 0.000 0.249 105 N C -0.236 175.418 175.510 0.240 0.000 1.003 105 N CA -0.115 53.072 53.050 0.228 0.000 0.942 105 N CB 1.796 40.369 38.487 0.143 0.000 1.115 105 N HN 0.613 nan 8.380 nan 0.000 0.505 106 T N -0.751 113.991 114.554 0.314 0.000 2.916 106 T HA 0.508 4.842 4.350 -0.027 0.000 0.292 106 T C -0.507 174.333 174.700 0.234 0.000 1.055 106 T CA -0.899 61.379 62.100 0.295 0.000 1.009 106 T CB 2.078 71.217 68.868 0.452 0.000 1.118 106 T HN 0.266 nan 8.240 nan 0.000 0.497 107 Q N 1.201 121.072 119.800 0.119 0.000 2.342 107 Q HA 0.551 4.874 4.340 -0.027 0.000 0.267 107 Q C -1.029 174.938 176.000 -0.054 0.000 1.038 107 Q CA -0.963 54.819 55.803 -0.036 0.000 0.832 107 Q CB 2.470 31.160 28.738 -0.080 0.000 1.323 107 Q HN 0.860 nan 8.270 nan 0.000 0.448 108 W N 1.736 122.906 121.300 -0.217 0.000 3.031 108 W HA 0.735 5.387 4.660 -0.012 0.000 0.337 108 W C -2.042 174.269 176.519 -0.346 0.000 1.187 108 W CA -1.090 55.986 57.345 -0.447 0.000 1.166 108 W CB 0.825 29.736 29.460 -0.915 0.000 1.437 108 W HN 0.421 nan 8.180 nan 0.000 0.551 109 L N 3.529 124.776 121.223 0.039 0.000 2.376 109 L HA 0.394 4.718 4.340 -0.027 0.000 0.275 109 L C -0.934 175.967 176.870 0.051 0.000 0.987 109 L CA -0.960 53.898 54.840 0.029 0.000 0.828 109 L CB 1.863 43.890 42.059 -0.053 0.000 1.249 109 L HN 0.320 nan 8.230 nan 0.000 0.409 110 L N 3.342 124.642 121.223 0.128 0.000 2.318 110 L HA 0.561 4.885 4.340 -0.027 0.000 0.277 110 L C -0.450 176.412 176.870 -0.013 0.000 1.008 110 L CA 0.321 55.163 54.840 0.003 0.000 0.846 110 L CB 1.579 43.591 42.059 -0.077 0.000 1.220 110 L HN 0.435 nan 8.230 nan 0.000 0.423 111 T N 3.060 117.605 114.554 -0.015 0.000 2.767 111 T HA 0.547 4.880 4.350 -0.027 0.000 0.284 111 T C 0.041 174.738 174.700 -0.006 0.000 0.973 111 T CA -0.408 61.681 62.100 -0.019 0.000 0.996 111 T CB 1.077 69.937 68.868 -0.013 0.000 0.927 111 T HN 0.668 nan 8.240 nan 0.000 0.456 112 S N 1.606 117.289 115.700 -0.029 0.000 2.616 112 S HA 0.609 5.063 4.470 -0.027 0.000 0.277 112 S C 0.874 175.470 174.600 -0.006 0.000 1.234 112 S CA -0.957 57.237 58.200 -0.010 0.000 1.028 112 S CB 1.197 64.374 63.200 -0.039 0.000 0.988 112 S HN 0.901 nan 8.310 nan 0.000 0.522 113 G N 1.884 110.698 108.800 0.023 0.000 2.343 113 G HA2 0.446 4.390 3.960 -0.027 0.000 0.254 113 G HA3 0.446 4.390 3.960 -0.027 0.000 0.254 113 G C 0.084 174.968 174.900 -0.028 0.000 1.277 113 G CA -0.247 44.851 45.100 -0.002 0.000 0.909 113 G HN 0.718 nan 8.290 nan 0.000 0.502 114 T N -0.953 113.578 114.554 -0.038 0.000 2.887 114 T HA 0.727 5.061 4.350 -0.027 0.000 0.292 114 T C 0.511 175.192 174.700 -0.033 0.000 1.087 114 T CA -0.243 61.829 62.100 -0.047 0.000 1.009 114 T CB 1.467 70.291 68.868 -0.074 0.000 1.203 114 T HN 0.773 nan 8.240 nan 0.000 0.518 115 T N -0.493 114.047 114.554 -0.024 0.000 2.813 115 T HA 0.273 4.607 4.350 -0.027 0.000 0.297 115 T C 1.077 175.781 174.700 0.007 0.000 1.036 115 T CA -0.472 61.624 62.100 -0.007 0.000 1.044 115 T CB 0.365 69.235 68.868 0.004 0.000 0.993 115 T HN 0.599 nan 8.240 nan 0.000 0.535 116 E N 0.779 120.989 120.200 0.017 0.000 2.160 116 E HA -0.119 4.214 4.350 -0.027 0.000 0.195 116 E C 2.407 179.046 176.600 0.064 0.000 0.991 116 E CA 1.513 57.932 56.400 0.033 0.000 0.810 116 E CB -0.942 28.774 29.700 0.028 0.000 0.742 116 E HN 0.832 nan 8.360 nan 0.000 0.466 117 A N 1.431 124.291 122.820 0.068 0.000 1.933 117 A HA -0.156 4.148 4.320 -0.027 0.000 0.218 117 A C 1.597 179.303 177.584 0.203 0.000 1.175 117 A CA 1.356 53.461 52.037 0.113 0.000 0.628 117 A CB -0.211 18.843 19.000 0.090 0.000 0.814 117 A HN 0.130 nan 8.150 nan 0.000 0.444 118 N N -0.332 118.438 118.700 0.116 0.000 2.251 118 N HA 0.280 5.004 4.740 -0.027 0.000 0.217 118 N C 1.265 176.690 175.510 -0.141 0.000 1.124 118 N CA 0.720 53.784 53.050 0.023 0.000 0.843 118 N CB 0.174 38.621 38.487 -0.067 0.000 1.024 118 N HN 0.434 nan 8.380 nan 0.000 0.501 119 A N 1.377 124.208 122.820 0.018 0.000 1.978 119 A HA -0.141 4.163 4.320 -0.027 0.000 0.220 119 A C 1.952 179.517 177.584 -0.032 0.000 1.170 119 A CA 0.931 52.959 52.037 -0.014 0.000 0.636 119 A CB -0.959 18.065 19.000 0.040 0.000 0.810 119 A HN 0.649 nan 8.150 nan 0.000 0.448 120 W N 1.532 122.826 121.300 -0.010 0.000 2.331 120 W HA -0.204 4.443 4.660 -0.022 0.000 0.291 120 W C 0.910 177.421 176.519 -0.014 0.000 1.214 120 W CA 1.440 58.778 57.345 -0.012 0.000 1.228 120 W CB -0.609 28.844 29.460 -0.012 0.000 1.135 120 W HN 0.507 nan 8.180 nan 0.000 0.537 121 K N 1.448 121.197 120.400 -1.084 0.000 2.576 121 K HA 0.260 4.564 4.320 -0.027 0.000 0.209 121 K C 1.362 177.665 176.600 -0.496 0.000 1.049 121 K CA 0.618 56.296 56.287 -1.014 0.000 1.140 121 K CB -0.040 31.474 32.500 -1.643 0.000 0.871 121 K HN 0.005 nan 8.250 nan 0.000 0.479 122 S N -0.365 115.154 115.700 -0.303 0.000 2.496 122 S HA -0.011 4.443 4.470 -0.027 0.000 0.224 122 S C 0.470 174.991 174.600 -0.131 0.000 0.996 122 S CA 0.084 58.173 58.200 -0.185 0.000 0.927 122 S CB -0.129 63.002 63.200 -0.114 0.000 0.774 122 S HN 0.222 nan 8.310 nan 0.000 0.524 123 T N 2.440 116.922 114.554 -0.120 0.000 2.841 123 T HA 0.580 4.913 4.350 -0.027 0.000 0.285 123 T C -0.627 174.030 174.700 -0.070 0.000 0.991 123 T CA -0.634 61.421 62.100 -0.074 0.000 0.966 123 T CB 1.560 70.395 68.868 -0.055 0.000 0.962 123 T HN 0.185 nan 8.240 nan 0.000 0.438 124 L N 2.722 123.926 121.223 -0.031 0.000 2.357 124 L HA 0.769 5.092 4.340 -0.027 0.000 0.273 124 L C -0.139 176.695 176.870 -0.059 0.000 1.080 124 L CA -0.940 53.895 54.840 -0.010 0.000 0.803 124 L CB 1.436 43.553 42.059 0.097 0.000 1.174 124 L HN 0.323 nan 8.230 nan 0.000 0.443 125 V N 1.597 121.349 119.914 -0.269 0.000 2.656 125 V HA 0.952 5.056 4.120 -0.027 0.000 0.307 125 V C -0.146 175.329 176.094 -1.032 0.000 1.051 125 V CA 0.115 62.079 62.300 -0.560 0.000 0.893 125 V CB 1.732 33.354 31.823 -0.335 0.000 0.999 125 V HN 0.873 nan 8.190 nan 0.000 0.426 126 G N 4.108 111.803 108.800 -1.841 0.000 2.706 126 G HA2 0.719 4.662 3.960 -0.027 0.000 0.307 126 G HA3 0.719 4.662 3.960 -0.027 0.000 0.307 126 G C -1.654 172.441 174.900 -1.342 0.000 1.307 126 G CA -0.381 43.664 45.100 -1.758 0.000 0.790 126 G HN 1.340 nan 8.290 nan 0.000 0.503 127 H N -1.317 117.383 119.070 -0.617 0.000 2.856 127 H HA 0.731 5.271 4.556 -0.027 0.000 0.355 127 H C -2.008 173.446 175.328 0.212 0.000 1.079 127 H CA -0.972 54.960 56.048 -0.193 0.000 1.240 127 H CB 2.342 32.034 29.762 -0.117 0.000 1.701 127 H HN 0.240 nan 8.280 nan 0.000 0.527 128 D N 1.680 122.363 120.400 0.471 0.000 2.502 128 D HA 0.299 4.923 4.640 -0.027 0.000 0.249 128 D C -0.662 175.797 176.300 0.265 0.000 1.092 128 D CA -0.425 53.813 54.000 0.397 0.000 0.839 128 D CB 2.303 43.459 40.800 0.593 0.000 1.264 128 D HN 0.606 nan 8.370 nan 0.000 0.511 129 T N 2.366 116.975 114.554 0.091 0.000 2.772 129 T HA 0.513 4.846 4.350 -0.027 0.000 0.288 129 T C -1.014 173.701 174.700 0.025 0.000 0.994 129 T CA -0.477 61.706 62.100 0.138 0.000 0.951 129 T CB -0.208 68.754 68.868 0.156 0.000 0.933 129 T HN 0.070 nan 8.240 nan 0.000 0.447 130 F N 3.712 123.834 119.950 0.288 0.000 2.420 130 F HA 0.555 5.068 4.527 -0.023 0.000 0.342 130 F C 1.180 177.297 175.800 0.527 0.000 1.113 130 F CA -0.515 57.706 58.000 0.369 0.000 1.059 130 F CB 2.019 41.188 39.000 0.282 0.000 1.128 130 F HN 0.561 nan 8.300 nan 0.000 0.475 131 T N 0.200 115.201 114.554 0.744 0.000 2.916 131 T HA 0.537 4.871 4.350 -0.027 0.000 0.292 131 T C -0.423 174.578 174.700 0.500 0.000 1.055 131 T CA -1.238 61.247 62.100 0.642 0.000 1.009 131 T CB 2.067 71.151 68.868 0.359 0.000 1.118 131 T HN 0.311 nan 8.240 nan 0.000 0.497 132 K N 0.000 120.458 120.400 0.097 0.000 2.780 132 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 132 K CA 0.000 56.133 56.287 -0.257 0.000 0.838 132 K CB 0.000 32.196 32.500 -0.507 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543