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 5hmg_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGMIDG WYGFRHQNSE GTGQAADLKS TQAAIDQING DATA SEQUENCE KLNRVIEKTN EKFHQIEKEF SEVEGRIQDL EKYVEDTKID LWSYNAELLV DATA SEQUENCE ALENQHTIDL TGSEMNKLFE KTRRQLRENA EEMGNGCFKI YHKcDNAcIE DATA SEQUENCE SIRNGTYDHD VYRDEALNNR FQIKG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.869 174.900 -0.052 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 L N 0.701 121.845 121.223 -0.132 0.000 2.081 2 L HA -0.086 4.254 4.340 -0.001 0.000 0.212 2 L C 2.248 178.832 176.870 -0.476 0.000 1.080 2 L CA 1.564 56.182 54.840 -0.369 0.000 0.754 2 L CB -0.279 41.402 42.059 -0.631 0.000 0.893 2 L HN 0.569 nan 8.230 nan 0.000 0.433 3 F N -0.818 119.133 119.950 0.002 0.000 2.754 3 F HA 0.215 4.741 4.527 -0.000 0.000 0.297 3 F C 1.864 177.683 175.800 0.031 0.000 1.122 3 F CA 0.570 58.581 58.000 0.019 0.000 1.400 3 F CB -0.066 38.944 39.000 0.017 0.000 1.117 3 F HN 0.149 nan 8.300 nan 0.000 0.587 4 G N 0.384 109.249 108.800 0.107 0.000 2.155 4 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.257 4 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.257 4 G C 1.084 175.980 174.900 -0.006 0.000 0.983 4 G CA 0.450 45.590 45.100 0.067 0.000 0.676 4 G HN 0.566 nan 8.290 nan 0.000 0.528 5 A N -0.308 122.402 122.820 -0.182 0.000 1.864 5 A HA 0.624 4.943 4.320 -0.001 0.000 0.213 5 A C 1.310 178.507 177.584 -0.645 0.000 1.266 5 A CA 0.930 52.436 52.037 -0.885 0.000 0.612 5 A CB -0.074 18.545 19.000 -0.635 0.000 0.940 5 A HN 0.752 nan 8.150 nan 0.000 0.463 6 I N -0.137 120.230 120.570 -0.338 0.000 2.648 6 I HA 0.212 4.382 4.170 -0.001 0.000 0.284 6 I C 1.377 177.381 176.117 -0.188 0.000 1.153 6 I CA 0.717 61.873 61.300 -0.241 0.000 1.426 6 I CB 0.763 38.681 38.000 -0.137 0.000 1.381 6 I HN 0.668 nan 8.210 nan 0.000 0.571 7 A N 4.060 126.776 122.820 -0.173 0.000 2.816 7 A HA -0.186 4.134 4.320 -0.001 0.000 0.270 7 A C 0.845 178.362 177.584 -0.110 0.000 1.413 7 A CA 1.248 53.213 52.037 -0.121 0.000 0.866 7 A CB -2.171 16.776 19.000 -0.089 0.000 1.032 7 A HN 1.065 nan 8.150 nan 0.000 0.642 8 G N -1.495 107.207 108.800 -0.163 0.000 3.359 8 G HA2 0.517 4.477 3.960 -0.001 0.000 0.187 8 G HA3 0.517 4.477 3.960 -0.001 0.000 0.187 8 G C 0.669 175.511 174.900 -0.096 0.000 1.294 8 G CA 0.212 45.246 45.100 -0.110 0.000 0.769 8 G HN 0.987 nan 8.290 nan 0.000 0.733 9 F N 0.344 120.228 119.950 -0.110 0.000 2.269 9 F HA 0.358 4.885 4.527 -0.001 0.000 0.301 9 F C 1.129 176.854 175.800 -0.125 0.000 1.082 9 F CA 0.160 58.081 58.000 -0.132 0.000 1.360 9 F CB -0.350 38.525 39.000 -0.209 0.000 1.041 9 F HN -0.127 nan 8.300 nan 0.000 0.512 10 I N 2.112 122.399 120.570 -0.472 0.000 2.241 10 I HA 0.036 4.205 4.170 -0.001 0.000 0.294 10 I C 1.502 177.501 176.117 -0.196 0.000 1.145 10 I CA -0.060 61.058 61.300 -0.304 0.000 1.261 10 I CB 0.472 38.182 38.000 -0.484 0.000 1.475 10 I HN 0.252 nan 8.210 nan 0.000 0.533 11 E N 5.416 125.566 120.200 -0.083 0.000 2.149 11 E HA -0.275 4.075 4.350 -0.001 0.000 0.215 11 E C 0.473 177.033 176.600 -0.067 0.000 1.055 11 E CA 1.907 58.277 56.400 -0.050 0.000 0.870 11 E CB 0.257 29.958 29.700 0.001 0.000 0.764 11 E HN 0.832 nan 8.360 nan 0.000 0.463 12 N N -1.881 116.778 118.700 -0.069 0.000 3.243 12 N HA 0.274 5.013 4.740 -0.001 0.000 0.280 12 N C -0.440 174.988 175.510 -0.137 0.000 1.545 12 N CA -0.274 52.730 53.050 -0.077 0.000 0.854 12 N CB 0.860 39.337 38.487 -0.017 0.000 1.612 12 N HN 0.081 nan 8.380 nan 0.000 0.577 13 G N -1.339 107.386 108.800 -0.125 0.000 2.531 13 G HA2 0.523 4.483 3.960 -0.001 0.000 0.313 13 G HA3 0.523 4.483 3.960 -0.001 0.000 0.313 13 G C -1.329 173.559 174.900 -0.020 0.000 1.238 13 G CA -0.555 44.419 45.100 -0.211 0.000 0.994 13 G HN 0.398 nan 8.290 nan 0.000 0.493 14 W N 0.527 121.795 121.300 -0.054 0.000 2.318 14 W HA 0.439 5.099 4.660 -0.001 0.000 0.315 14 W C 0.754 177.245 176.519 -0.047 0.000 1.033 14 W CA -1.135 56.187 57.345 -0.039 0.000 1.275 14 W CB 0.838 30.285 29.460 -0.022 0.000 1.250 14 W HN 0.782 nan 8.180 nan 0.000 0.421 15 E N 1.428 121.717 120.200 0.150 0.000 2.268 15 E HA -0.099 4.251 4.350 -0.001 0.000 0.195 15 E C 2.065 178.707 176.600 0.071 0.000 0.995 15 E CA 1.031 57.471 56.400 0.067 0.000 0.836 15 E CB 0.179 29.899 29.700 0.033 0.000 0.763 15 E HN 0.638 nan 8.360 nan 0.000 0.491 16 G N 1.047 109.904 108.800 0.095 0.000 2.534 16 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.217 16 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.217 16 G C 0.861 175.815 174.900 0.089 0.000 1.128 16 G CA -0.224 44.911 45.100 0.058 0.000 0.784 16 G HN 0.146 nan 8.290 nan 0.000 0.542 17 M N 2.381 122.080 119.600 0.166 0.000 2.725 17 M HA 0.348 4.827 4.480 -0.001 0.000 0.322 17 M C 1.142 177.510 176.300 0.114 0.000 1.393 17 M CA -0.353 55.055 55.300 0.180 0.000 1.452 17 M CB 0.145 32.931 32.600 0.310 0.000 1.242 17 M HN 0.254 nan 8.290 nan 0.000 0.487 18 I N 0.263 120.885 120.570 0.086 0.000 3.684 18 I HA 0.102 4.272 4.170 -0.001 0.000 0.304 18 I C 0.554 176.720 176.117 0.081 0.000 1.278 18 I CA 0.165 61.506 61.300 0.067 0.000 1.272 18 I CB -0.227 37.801 38.000 0.048 0.000 1.029 18 I HN 0.504 nan 8.210 nan 0.000 0.458 19 D N 0.501 120.960 120.400 0.098 0.000 2.479 19 D HA 0.360 4.999 4.640 -0.001 0.000 0.218 19 D C 0.671 177.038 176.300 0.112 0.000 1.177 19 D CA 0.061 54.118 54.000 0.095 0.000 0.830 19 D CB 0.850 41.701 40.800 0.086 0.000 1.014 19 D HN 0.404 nan 8.370 nan 0.000 0.503 20 G N -0.574 108.314 108.800 0.148 0.000 2.441 20 G HA2 0.261 4.221 3.960 -0.001 0.000 0.294 20 G HA3 0.261 4.221 3.960 -0.001 0.000 0.294 20 G C -1.170 173.889 174.900 0.265 0.000 1.393 20 G CA -0.765 44.433 45.100 0.163 0.000 0.796 20 G HN -0.041 nan 8.290 nan 0.000 0.494 21 W N -0.680 120.504 121.300 -0.193 0.000 2.683 21 W HA 0.422 5.082 4.660 -0.000 0.000 0.267 21 W C 0.051 176.178 176.519 -0.654 0.000 1.243 21 W CA -0.272 56.788 57.345 -0.476 0.000 1.380 21 W CB -0.232 28.786 29.460 -0.736 0.000 1.063 21 W HN 0.345 nan 8.180 nan 0.000 0.599 22 Y N -0.527 119.848 120.300 0.125 0.000 2.570 22 Y HA 0.756 5.306 4.550 -0.001 0.000 0.345 22 Y C 0.771 176.627 175.900 -0.073 0.000 1.014 22 Y CA -1.013 57.059 58.100 -0.048 0.000 1.063 22 Y CB 1.675 40.094 38.460 -0.069 0.000 1.272 22 Y HN -0.149 nan 8.280 nan 0.000 0.477 23 G N 0.315 109.093 108.800 -0.037 0.000 2.428 23 G HA2 0.543 4.503 3.960 -0.001 0.000 0.304 23 G HA3 0.543 4.503 3.960 -0.001 0.000 0.304 23 G C -2.352 172.485 174.900 -0.105 0.000 1.303 23 G CA -0.943 44.139 45.100 -0.031 0.000 0.825 23 G HN 0.285 nan 8.290 nan 0.000 0.484 24 F N 0.061 120.242 119.950 0.384 0.000 2.532 24 F HA 0.795 5.321 4.527 -0.000 0.000 0.321 24 F C 0.710 176.701 175.800 0.317 0.000 1.089 24 F CA -0.735 57.488 58.000 0.372 0.000 0.926 24 F CB 2.498 41.636 39.000 0.230 0.000 1.168 24 F HN 0.147 nan 8.300 nan 0.000 0.459 25 R N 1.436 122.188 120.500 0.421 0.000 2.807 25 R HA 0.524 4.864 4.340 -0.001 0.000 0.276 25 R C -1.347 175.042 176.300 0.147 0.000 0.979 25 R CA -1.049 55.089 56.100 0.063 0.000 0.928 25 R CB 2.317 32.417 30.300 -0.334 0.000 1.191 25 R HN 0.802 nan 8.270 nan 0.000 0.471 26 H N 0.225 119.303 119.070 0.013 0.000 2.996 26 H HA 0.273 4.829 4.556 -0.000 0.000 0.368 26 H C -1.631 173.681 175.328 -0.028 0.000 1.185 26 H CA -0.990 55.062 56.048 0.007 0.000 1.160 26 H CB 2.061 31.818 29.762 -0.008 0.000 1.820 26 H HN 0.383 nan 8.280 nan 0.000 0.547 27 Q N 2.366 122.138 119.800 -0.048 0.000 2.290 27 Q HA 0.358 4.698 4.340 -0.001 0.000 0.259 27 Q C -0.953 175.077 176.000 0.049 0.000 0.941 27 Q CA -0.293 55.470 55.803 -0.067 0.000 0.912 27 Q CB 1.187 29.894 28.738 -0.051 0.000 1.244 27 Q HN 0.893 nan 8.270 nan 0.000 0.441 28 N N -0.623 118.128 118.700 0.085 0.000 2.934 28 N HA 0.294 5.033 4.740 -0.001 0.000 0.253 28 N C -0.940 174.600 175.510 0.051 0.000 1.466 28 N CA -0.664 52.448 53.050 0.103 0.000 0.858 28 N CB 1.069 39.687 38.487 0.219 0.000 1.459 28 N HN 0.277 nan 8.380 nan 0.000 0.532 29 S N -0.182 115.535 115.700 0.027 0.000 3.079 29 S HA -0.035 4.435 4.470 -0.001 0.000 0.245 29 S C -0.342 174.273 174.600 0.025 0.000 1.013 29 S CA 0.748 58.959 58.200 0.019 0.000 1.117 29 S CB -1.547 61.662 63.200 0.015 0.000 0.851 29 S HN 0.694 nan 8.310 nan 0.000 0.523 30 E N -1.587 118.634 120.200 0.034 0.000 2.679 30 E HA 0.288 4.638 4.350 -0.001 0.000 0.130 30 E C 0.099 176.725 176.600 0.044 0.000 0.928 30 E CA -0.304 56.115 56.400 0.032 0.000 1.436 30 E CB -1.192 28.527 29.700 0.031 0.000 0.880 30 E HN 0.439 nan 8.360 nan 0.000 0.357 31 G N 0.463 109.285 108.800 0.036 0.000 2.674 31 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.686 31 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.686 31 G C -0.290 174.594 174.900 -0.026 0.000 1.195 31 G CA -0.446 44.660 45.100 0.010 0.000 0.776 31 G HN 0.173 nan 8.290 nan 0.000 0.654 32 T N 0.950 115.429 114.554 -0.125 0.000 2.907 32 T HA 0.709 5.059 4.350 -0.001 0.000 0.298 32 T C 0.907 175.381 174.700 -0.376 0.000 1.017 32 T CA 0.831 62.749 62.100 -0.303 0.000 1.118 32 T CB 1.511 70.253 68.868 -0.209 0.000 0.948 32 T HN 1.876 nan 8.240 nan 0.000 0.531 33 G N 1.069 109.444 108.800 -0.709 0.000 2.623 33 G HA2 0.573 4.533 3.960 -0.001 0.000 0.290 33 G HA3 0.573 4.533 3.960 -0.001 0.000 0.290 33 G C -2.025 172.734 174.900 -0.235 0.000 1.437 33 G CA -0.669 44.232 45.100 -0.332 0.000 0.798 33 G HN 0.691 nan 8.290 nan 0.000 0.488 34 Q N -0.780 118.999 119.800 -0.035 0.000 2.458 34 Q HA 0.776 5.115 4.340 -0.001 0.000 0.282 34 Q C -1.301 174.788 176.000 0.148 0.000 1.106 34 Q CA -0.990 54.831 55.803 0.030 0.000 0.814 34 Q CB 2.497 31.181 28.738 -0.089 0.000 1.425 34 Q HN 1.500 nan 8.270 nan 0.000 0.437 35 A N 0.939 123.901 122.820 0.237 0.000 2.547 35 A HA 0.694 5.013 4.320 -0.001 0.000 0.298 35 A C -1.509 176.258 177.584 0.305 0.000 1.062 35 A CA -0.090 52.089 52.037 0.237 0.000 0.748 35 A CB 1.060 20.196 19.000 0.228 0.000 1.288 35 A HN 0.776 nan 8.150 nan 0.000 0.396 36 A N 1.308 124.269 122.820 0.235 0.000 2.322 36 A HA 0.602 4.922 4.320 -0.001 0.000 0.269 36 A C -0.124 177.598 177.584 0.230 0.000 1.094 36 A CA 0.073 52.244 52.037 0.224 0.000 0.807 36 A CB 0.284 19.385 19.000 0.168 0.000 1.047 36 A HN 0.923 nan 8.150 nan 0.000 0.487 37 D N 1.469 121.989 120.400 0.200 0.000 2.317 37 D HA 0.337 4.976 4.640 -0.001 0.000 0.234 37 D C 0.588 176.972 176.300 0.139 0.000 1.112 37 D CA -0.463 53.661 54.000 0.206 0.000 0.840 37 D CB 0.588 41.483 40.800 0.158 0.000 1.078 37 D HN 0.146 nan 8.370 nan 0.000 0.486 38 L N 3.819 125.107 121.223 0.109 0.000 2.341 38 L HA 0.082 4.422 4.340 -0.001 0.000 0.214 38 L C 2.009 178.896 176.870 0.029 0.000 1.115 38 L CA 1.060 55.931 54.840 0.052 0.000 0.820 38 L CB -0.730 41.350 42.059 0.036 0.000 0.944 38 L HN 0.545 nan 8.230 nan 0.000 0.452 39 K N -0.261 120.166 120.400 0.046 0.000 2.062 39 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 39 K C 2.204 178.806 176.600 0.004 0.000 1.051 39 K CA 1.517 57.815 56.287 0.019 0.000 0.941 39 K CB 0.081 32.597 32.500 0.028 0.000 0.719 39 K HN 0.374 nan 8.250 nan 0.000 0.440 40 S N 0.225 115.940 115.700 0.024 0.000 2.406 40 S HA -0.080 4.390 4.470 -0.001 0.000 0.228 40 S C 2.037 176.715 174.600 0.130 0.000 1.020 40 S CA 1.296 59.492 58.200 -0.007 0.000 0.965 40 S CB -0.464 62.648 63.200 -0.146 0.000 0.798 40 S HN 0.101 nan 8.310 nan 0.000 0.488 41 T N 2.118 116.768 114.554 0.159 0.000 2.720 41 T HA -0.092 4.258 4.350 -0.001 0.000 0.268 41 T C 2.006 176.525 174.700 -0.303 0.000 1.037 41 T CA 1.555 63.611 62.100 -0.073 0.000 1.144 41 T CB -0.366 68.422 68.868 -0.134 0.000 0.864 41 T HN 0.295 nan 8.240 nan 0.000 0.444 42 Q N 0.669 120.363 119.800 -0.176 0.000 2.046 42 Q HA 0.059 4.399 4.340 -0.001 0.000 0.200 42 Q C 2.775 178.685 176.000 -0.149 0.000 0.975 42 Q CA 1.638 57.333 55.803 -0.180 0.000 0.836 42 Q CB -0.941 27.736 28.738 -0.101 0.000 0.896 42 Q HN 0.553 nan 8.270 nan 0.000 0.428 43 A N 1.077 123.846 122.820 -0.086 0.000 1.903 43 A HA -0.245 4.075 4.320 -0.001 0.000 0.219 43 A C 2.312 179.864 177.584 -0.054 0.000 1.191 43 A CA 2.631 54.632 52.037 -0.059 0.000 0.638 43 A CB -0.953 18.017 19.000 -0.050 0.000 0.823 43 A HN 0.409 nan 8.150 nan 0.000 0.451 44 A N -0.540 122.263 122.820 -0.028 0.000 1.883 44 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 44 A C 2.189 179.705 177.584 -0.114 0.000 1.186 44 A CA 1.651 53.710 52.037 0.038 0.000 0.624 44 A CB -0.608 18.563 19.000 0.285 0.000 0.822 44 A HN 0.511 nan 8.150 nan 0.000 0.444 45 I N -0.174 120.151 120.570 -0.407 0.000 2.179 45 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 45 I C 1.913 177.951 176.117 -0.131 0.000 1.088 45 I CA 1.581 62.658 61.300 -0.371 0.000 1.357 45 I CB -0.300 37.389 38.000 -0.519 0.000 1.051 45 I HN 0.300 nan 8.210 nan 0.000 0.409 46 D N 0.259 120.595 120.400 -0.106 0.000 2.117 46 D HA -0.193 4.447 4.640 -0.001 0.000 0.198 46 D C 2.215 178.507 176.300 -0.012 0.000 0.982 46 D CA 1.197 55.167 54.000 -0.049 0.000 0.828 46 D CB -0.319 40.455 40.800 -0.045 0.000 0.967 46 D HN 0.446 nan 8.370 nan 0.000 0.464 47 Q N 0.247 120.046 119.800 -0.001 0.000 2.061 47 Q HA -0.101 4.239 4.340 -0.001 0.000 0.204 47 Q C 2.496 178.526 176.000 0.050 0.000 0.984 47 Q CA 0.865 56.687 55.803 0.032 0.000 0.846 47 Q CB -0.064 28.695 28.738 0.035 0.000 0.902 47 Q HN 0.341 nan 8.270 nan 0.000 0.421 48 I N 0.813 121.417 120.570 0.057 0.000 2.286 48 I HA -0.275 3.894 4.170 -0.001 0.000 0.248 48 I C 1.563 177.719 176.117 0.065 0.000 1.115 48 I CA 1.143 62.494 61.300 0.084 0.000 1.392 48 I CB -0.295 37.794 38.000 0.149 0.000 1.065 48 I HN 0.277 nan 8.210 nan 0.000 0.418 49 N N 0.428 119.153 118.700 0.041 0.000 2.270 49 N HA -0.100 4.639 4.740 -0.001 0.000 0.181 49 N C 1.996 177.525 175.510 0.031 0.000 1.016 49 N CA 0.954 54.023 53.050 0.031 0.000 0.870 49 N CB -0.202 38.292 38.487 0.012 0.000 0.979 49 N HN 0.367 nan 8.380 nan 0.000 0.431 50 G N 2.335 111.154 108.800 0.033 0.000 2.433 50 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.216 50 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.216 50 G C 1.400 176.326 174.900 0.043 0.000 1.186 50 G CA 1.077 46.198 45.100 0.034 0.000 0.779 50 G HN 0.402 nan 8.290 nan 0.000 0.543 51 K N -0.108 120.328 120.400 0.059 0.000 2.097 51 K HA 0.080 4.400 4.320 -0.001 0.000 0.205 51 K C 2.335 178.965 176.600 0.051 0.000 1.050 51 K CA 1.176 57.502 56.287 0.065 0.000 0.938 51 K CB -0.463 32.096 32.500 0.098 0.000 0.718 51 K HN 0.251 nan 8.250 nan 0.000 0.442 52 L N 2.275 123.527 121.223 0.049 0.000 2.083 52 L HA -0.107 4.232 4.340 -0.001 0.000 0.209 52 L C 1.294 178.181 176.870 0.029 0.000 1.083 52 L CA 1.800 56.664 54.840 0.040 0.000 0.752 52 L CB -0.696 41.388 42.059 0.042 0.000 0.899 52 L HN 0.250 nan 8.230 nan 0.000 0.433 53 N N -1.177 117.539 118.700 0.027 0.000 2.270 53 N HA -0.155 4.585 4.740 -0.001 0.000 0.181 53 N C 1.877 177.399 175.510 0.019 0.000 1.016 53 N CA 0.824 53.886 53.050 0.020 0.000 0.870 53 N CB -0.080 38.417 38.487 0.017 0.000 0.979 53 N HN 0.227 nan 8.380 nan 0.000 0.431 54 R N 0.666 121.180 120.500 0.023 0.000 2.075 54 R HA 0.013 4.353 4.340 -0.001 0.000 0.232 54 R C 1.990 178.303 176.300 0.022 0.000 1.126 54 R CA 0.696 56.810 56.100 0.023 0.000 0.963 54 R CB -0.449 29.867 30.300 0.026 0.000 0.858 54 R HN 0.072 nan 8.270 nan 0.000 0.435 55 V N 0.068 119.997 119.914 0.025 0.000 2.809 55 V HA -0.041 4.078 4.120 -0.001 0.000 0.256 55 V C 1.500 177.602 176.094 0.013 0.000 1.080 55 V CA 1.272 63.586 62.300 0.023 0.000 1.102 55 V CB -0.080 31.759 31.823 0.028 0.000 0.705 55 V HN 0.325 nan 8.190 nan 0.000 0.475 56 I N 0.334 120.911 120.570 0.011 0.000 3.684 56 I HA 0.123 4.293 4.170 -0.001 0.000 0.304 56 I C 1.241 177.356 176.117 -0.003 0.000 1.278 56 I CA 0.324 61.625 61.300 0.002 0.000 1.272 56 I CB -0.081 37.922 38.000 0.006 0.000 1.029 56 I HN 0.458 nan 8.210 nan 0.000 0.458 57 E N 1.640 121.841 120.200 0.000 0.000 2.292 57 E HA 0.130 4.479 4.350 -0.001 0.000 0.258 57 E C -0.269 176.326 176.600 -0.010 0.000 1.115 57 E CA -0.425 55.974 56.400 -0.002 0.000 0.929 57 E CB 0.829 30.532 29.700 0.005 0.000 1.161 57 E HN 0.060 nan 8.360 nan 0.000 0.453 58 K N 1.011 121.404 120.400 -0.011 0.000 3.619 58 K HA -0.106 4.214 4.320 -0.001 0.000 0.275 58 K C -0.717 175.858 176.600 -0.043 0.000 0.993 58 K CA 0.837 57.113 56.287 -0.018 0.000 0.787 58 K CB -2.016 30.481 32.500 -0.005 0.000 1.431 58 K HN 0.761 nan 8.250 nan 0.000 0.451 59 T N 0.146 114.668 114.554 -0.054 0.000 2.870 59 T HA 0.201 4.550 4.350 -0.001 0.000 0.300 59 T C 0.399 175.044 174.700 -0.091 0.000 0.989 59 T CA -0.959 61.090 62.100 -0.085 0.000 1.139 59 T CB 0.679 69.496 68.868 -0.084 0.000 0.920 59 T HN 0.349 nan 8.240 nan 0.000 0.537 60 N N 2.556 121.183 118.700 -0.122 0.000 2.472 60 N HA 0.152 4.891 4.740 -0.001 0.000 0.277 60 N C -0.449 174.956 175.510 -0.176 0.000 1.081 60 N CA -0.679 52.298 53.050 -0.122 0.000 0.973 60 N CB 0.696 39.113 38.487 -0.118 0.000 1.105 60 N HN 0.690 nan 8.380 nan 0.000 0.470 61 E N 1.176 121.253 120.200 -0.206 0.000 2.331 61 E HA 0.257 4.607 4.350 -0.001 0.000 0.272 61 E C -0.373 175.918 176.600 -0.516 0.000 1.036 61 E CA -0.359 55.807 56.400 -0.389 0.000 0.864 61 E CB 0.995 30.417 29.700 -0.462 0.000 1.035 61 E HN 0.397 nan 8.360 nan 0.000 0.408 62 K N 2.309 122.326 120.400 -0.637 0.000 2.427 62 K HA 0.368 4.688 4.320 -0.001 0.000 0.252 62 K C -0.734 175.492 176.600 -0.623 0.000 0.931 62 K CA -0.508 55.483 56.287 -0.494 0.000 0.793 62 K CB 1.261 33.620 32.500 -0.234 0.000 1.211 62 K HN 0.322 nan 8.250 nan 0.000 0.426 63 F N 0.117 120.082 119.950 0.024 0.000 2.283 63 F HA 0.193 4.719 4.527 -0.000 0.000 0.190 63 F C 0.823 176.671 175.800 0.080 0.000 1.255 63 F CA -0.187 57.840 58.000 0.045 0.000 1.215 63 F CB -0.683 38.346 39.000 0.048 0.000 1.703 63 F HN 0.523 nan 8.300 nan 0.000 0.386 64 H N 1.389 120.590 119.070 0.219 0.000 3.082 64 H HA 0.217 4.773 4.556 -0.000 0.000 0.275 64 H C -0.153 175.220 175.328 0.075 0.000 1.032 64 H CA 0.251 56.364 56.048 0.109 0.000 1.477 64 H CB 0.121 29.934 29.762 0.086 0.000 1.520 64 H HN 0.304 nan 8.280 nan 0.000 0.521 65 Q N 3.572 123.270 119.800 -0.171 0.000 3.058 65 Q HA 0.419 4.759 4.340 -0.001 0.000 0.200 65 Q C 0.123 175.967 176.000 -0.260 0.000 1.157 65 Q CA -0.865 54.845 55.803 -0.155 0.000 0.438 65 Q CB 0.874 29.563 28.738 -0.081 0.000 5.373 65 Q HN 0.742 nan 8.270 nan 0.000 0.311 66 I N -1.631 118.858 120.570 -0.135 0.000 2.822 66 I HA 0.546 4.716 4.170 -0.001 0.000 0.312 66 I C -0.367 175.694 176.117 -0.094 0.000 1.011 66 I CA -1.052 60.192 61.300 -0.093 0.000 1.105 66 I CB 1.390 39.392 38.000 0.004 0.000 1.291 66 I HN 0.286 nan 8.210 nan 0.000 0.474 67 E N 1.711 121.871 120.200 -0.068 0.000 2.354 67 E HA 0.227 4.577 4.350 -0.001 0.000 0.269 67 E C -0.475 175.986 176.600 -0.233 0.000 1.036 67 E CA 0.036 56.336 56.400 -0.167 0.000 0.876 67 E CB 1.018 30.603 29.700 -0.192 0.000 1.009 67 E HN 0.580 nan 8.360 nan 0.000 0.416 68 K N 2.388 122.597 120.400 -0.318 0.000 2.469 68 K HA 0.249 4.569 4.320 -0.001 0.000 0.204 68 K C -0.643 175.741 176.600 -0.360 0.000 1.047 68 K CA 0.033 56.181 56.287 -0.233 0.000 1.072 68 K CB 0.883 33.328 32.500 -0.091 0.000 0.863 68 K HN 0.409 nan 8.250 nan 0.000 0.530 69 E N 0.353 120.124 120.200 -0.714 0.000 2.291 69 E HA 0.346 4.696 4.350 -0.001 0.000 0.276 69 E C -1.447 174.681 176.600 -0.787 0.000 0.896 69 E CA -0.518 55.579 56.400 -0.504 0.000 0.774 69 E CB 1.419 30.978 29.700 -0.235 0.000 1.227 69 E HN -0.109 nan 8.360 nan 0.000 0.413 70 F N 0.321 120.277 119.950 0.010 0.000 2.575 70 F HA 0.391 4.917 4.527 -0.001 0.000 0.330 70 F C 1.068 176.874 175.800 0.010 0.000 1.056 70 F CA -0.644 57.362 58.000 0.010 0.000 0.964 70 F CB 2.036 41.043 39.000 0.012 0.000 1.258 70 F HN 0.382 nan 8.300 nan 0.000 0.484 71 S N -1.353 114.455 115.700 0.180 0.000 3.009 71 S HA 0.292 4.762 4.470 -0.001 0.000 0.254 71 S C -0.448 174.206 174.600 0.090 0.000 1.004 71 S CA -0.381 57.880 58.200 0.101 0.000 1.119 71 S CB 0.317 63.549 63.200 0.054 0.000 1.075 71 S HN 0.582 nan 8.310 nan 0.000 0.618 72 E N 1.108 121.376 120.200 0.112 0.000 2.390 72 E HA 0.459 4.808 4.350 -0.001 0.000 0.277 72 E C -1.684 174.950 176.600 0.057 0.000 0.939 72 E CA -0.559 55.884 56.400 0.072 0.000 0.769 72 E CB 2.655 32.396 29.700 0.069 0.000 1.251 72 E HN 0.071 nan 8.360 nan 0.000 0.450 73 V N 3.995 123.925 119.914 0.026 0.000 2.364 73 V HA 0.264 4.384 4.120 -0.001 0.000 0.272 73 V C 0.926 177.008 176.094 -0.020 0.000 1.036 73 V CA 0.034 62.333 62.300 -0.003 0.000 0.880 73 V CB 1.175 32.996 31.823 -0.002 0.000 0.991 73 V HN 0.647 nan 8.190 nan 0.000 0.460 74 E N 3.374 123.541 120.200 -0.055 0.000 2.372 74 E HA 0.405 4.755 4.350 -0.001 0.000 0.201 74 E C 1.229 177.789 176.600 -0.065 0.000 0.938 74 E CA 0.574 56.941 56.400 -0.056 0.000 0.944 74 E CB 0.926 30.583 29.700 -0.072 0.000 0.937 74 E HN 0.968 nan 8.360 nan 0.000 0.495 75 G N 1.823 110.572 108.800 -0.086 0.000 2.513 75 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.227 75 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.227 75 G C 0.548 175.393 174.900 -0.092 0.000 1.176 75 G CA 0.111 45.166 45.100 -0.075 0.000 0.967 75 G HN 0.162 nan 8.290 nan 0.000 0.587 76 R N -0.074 120.383 120.500 -0.072 0.000 2.112 76 R HA -0.133 4.207 4.340 -0.001 0.000 0.242 76 R C 2.789 179.041 176.300 -0.080 0.000 1.137 76 R CA 2.683 58.740 56.100 -0.072 0.000 0.944 76 R CB -0.509 29.759 30.300 -0.054 0.000 0.857 76 R HN 0.685 nan 8.270 nan 0.000 0.435 77 I N 0.906 121.432 120.570 -0.073 0.000 2.315 77 I HA -0.251 3.918 4.170 -0.001 0.000 0.248 77 I C 2.442 178.487 176.117 -0.119 0.000 1.117 77 I CA 1.588 62.848 61.300 -0.067 0.000 1.404 77 I CB -0.282 37.695 38.000 -0.038 0.000 1.071 77 I HN 0.314 nan 8.210 nan 0.000 0.419 78 Q N 0.010 119.684 119.800 -0.211 0.000 2.167 78 Q HA -0.227 4.112 4.340 -0.001 0.000 0.202 78 Q C 1.651 177.441 176.000 -0.349 0.000 0.970 78 Q CA 1.751 57.284 55.803 -0.450 0.000 0.855 78 Q CB -0.069 28.313 28.738 -0.594 0.000 0.911 78 Q HN 0.501 nan 8.270 nan 0.000 0.438 79 D N 0.558 120.840 120.400 -0.197 0.000 2.123 79 D HA -0.175 4.465 4.640 -0.001 0.000 0.196 79 D C 1.789 178.060 176.300 -0.049 0.000 0.992 79 D CA 0.811 54.744 54.000 -0.112 0.000 0.833 79 D CB -0.133 40.610 40.800 -0.096 0.000 0.954 79 D HN 0.230 nan 8.370 nan 0.000 0.455 80 L N 1.127 122.320 121.223 -0.051 0.000 2.072 80 L HA -0.086 4.254 4.340 -0.001 0.000 0.205 80 L C 1.879 178.793 176.870 0.074 0.000 1.079 80 L CA 1.669 56.516 54.840 0.012 0.000 0.752 80 L CB -0.447 41.606 42.059 -0.010 0.000 0.906 80 L HN -0.049 nan 8.230 nan 0.000 0.436 81 E N -0.401 119.819 120.200 0.033 0.000 2.058 81 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 81 E C 2.107 178.800 176.600 0.155 0.000 0.997 81 E CA 1.657 58.123 56.400 0.109 0.000 0.801 81 E CB -0.124 29.676 29.700 0.166 0.000 0.746 81 E HN 0.490 nan 8.360 nan 0.000 0.450 82 K N -0.147 120.320 120.400 0.113 0.000 2.097 82 K HA -0.162 4.157 4.320 -0.001 0.000 0.205 82 K C 2.062 178.755 176.600 0.155 0.000 1.050 82 K CA 1.046 57.425 56.287 0.153 0.000 0.938 82 K CB -0.197 32.367 32.500 0.106 0.000 0.718 82 K HN 0.201 nan 8.250 nan 0.000 0.442 83 Y N 1.356 121.668 120.300 0.020 0.000 2.200 83 Y HA -0.239 4.311 4.550 -0.001 0.000 0.290 83 Y C 2.099 178.016 175.900 0.028 0.000 1.137 83 Y CA 0.910 59.020 58.100 0.017 0.000 1.163 83 Y CB 0.043 38.504 38.460 0.001 0.000 0.988 83 Y HN -0.246 nan 8.280 nan 0.000 0.518 84 V N 0.244 120.254 119.914 0.161 0.000 2.295 84 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 84 V C 2.208 178.315 176.094 0.020 0.000 1.049 84 V CA 2.308 64.654 62.300 0.077 0.000 1.024 84 V CB -0.581 31.304 31.823 0.102 0.000 0.648 84 V HN 0.345 nan 8.190 nan 0.000 0.447 85 E N 0.314 120.542 120.200 0.047 0.000 2.107 85 E HA -0.209 4.141 4.350 -0.001 0.000 0.191 85 E C 1.801 178.405 176.600 0.007 0.000 0.982 85 E CA 1.455 57.878 56.400 0.039 0.000 0.809 85 E CB -0.332 29.404 29.700 0.061 0.000 0.756 85 E HN 0.671 nan 8.360 nan 0.000 0.459 86 D N -1.187 119.197 120.400 -0.026 0.000 2.144 86 D HA -0.134 4.506 4.640 -0.001 0.000 0.200 86 D C 1.866 178.095 176.300 -0.117 0.000 0.978 86 D CA 2.143 56.109 54.000 -0.057 0.000 0.833 86 D CB -0.268 40.494 40.800 -0.064 0.000 0.961 86 D HN 0.327 nan 8.370 nan 0.000 0.470 87 T N -2.123 112.295 114.554 -0.227 0.000 2.951 87 T HA -0.106 4.244 4.350 -0.001 0.000 0.268 87 T C 1.892 176.537 174.700 -0.092 0.000 1.073 87 T CA 1.059 63.021 62.100 -0.230 0.000 1.134 87 T CB -0.294 68.346 68.868 -0.379 0.000 0.884 87 T HN 0.112 nan 8.240 nan 0.000 0.479 88 K N 0.951 121.336 120.400 -0.025 0.000 2.025 88 K HA 0.019 4.339 4.320 -0.001 0.000 0.207 88 K C 2.289 178.976 176.600 0.145 0.000 1.049 88 K CA 1.334 57.666 56.287 0.075 0.000 0.933 88 K CB -0.368 32.197 32.500 0.108 0.000 0.714 88 K HN 0.417 nan 8.250 nan 0.000 0.438 89 I N 1.523 122.154 120.570 0.101 0.000 2.226 89 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 89 I C 1.633 177.813 176.117 0.104 0.000 1.100 89 I CA 1.278 62.648 61.300 0.117 0.000 1.374 89 I CB -0.263 37.773 38.000 0.060 0.000 1.057 89 I HN 0.222 nan 8.210 nan 0.000 0.413 90 D N 0.584 121.008 120.400 0.040 0.000 2.183 90 D HA -0.077 4.563 4.640 -0.001 0.000 0.203 90 D C 2.331 178.655 176.300 0.040 0.000 0.969 90 D CA 1.011 55.029 54.000 0.029 0.000 0.842 90 D CB -0.094 40.691 40.800 -0.024 0.000 0.957 90 D HN 0.276 nan 8.370 nan 0.000 0.484 91 L N -1.081 120.137 121.223 -0.007 0.000 2.056 91 L HA -0.092 4.247 4.340 -0.001 0.000 0.207 91 L C 2.227 179.037 176.870 -0.099 0.000 1.078 91 L CA 0.888 55.680 54.840 -0.080 0.000 0.749 91 L CB -0.259 41.687 42.059 -0.189 0.000 0.901 91 L HN 0.131 nan 8.230 nan 0.000 0.433 92 W N -0.378 120.944 121.300 0.037 0.000 2.402 92 W HA -0.148 4.512 4.660 -0.001 0.000 0.286 92 W C 2.792 179.327 176.519 0.027 0.000 1.221 92 W CA 0.948 58.309 57.345 0.026 0.000 1.257 92 W CB -0.084 29.378 29.460 0.004 0.000 1.120 92 W HN 0.010 nan 8.180 nan 0.000 0.551 93 S N -0.869 114.969 115.700 0.230 0.000 2.383 93 S HA -0.254 4.216 4.470 -0.001 0.000 0.227 93 S C 1.429 176.102 174.600 0.122 0.000 1.026 93 S CA 1.271 59.564 58.200 0.154 0.000 0.981 93 S CB -0.759 62.509 63.200 0.114 0.000 0.818 93 S HN 0.430 nan 8.310 nan 0.000 0.472 94 Y N 3.099 123.405 120.300 0.010 0.000 2.145 94 Y HA -0.222 4.328 4.550 -0.001 0.000 0.286 94 Y C 2.046 177.935 175.900 -0.019 0.000 1.145 94 Y CA 1.667 59.755 58.100 -0.020 0.000 1.148 94 Y CB -0.336 38.090 38.460 -0.057 0.000 0.981 94 Y HN 0.190 nan 8.280 nan 0.000 0.507 95 N N 0.700 119.342 118.700 -0.097 0.000 2.069 95 N HA -0.201 4.539 4.740 -0.001 0.000 0.191 95 N C 1.973 177.441 175.510 -0.069 0.000 1.031 95 N CA 1.655 54.611 53.050 -0.156 0.000 0.852 95 N CB -0.936 37.478 38.487 -0.120 0.000 1.018 95 N HN 0.538 nan 8.380 nan 0.000 0.423 96 A N 0.669 123.522 122.820 0.055 0.000 1.933 96 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 96 A C 2.228 179.795 177.584 -0.028 0.000 1.175 96 A CA 1.772 53.838 52.037 0.048 0.000 0.628 96 A CB -0.511 18.537 19.000 0.080 0.000 0.814 96 A HN 0.357 nan 8.150 nan 0.000 0.444 97 E N -0.379 119.779 120.200 -0.069 0.000 2.072 97 E HA -0.133 4.216 4.350 -0.001 0.000 0.190 97 E C 1.798 178.311 176.600 -0.144 0.000 0.982 97 E CA 1.228 57.577 56.400 -0.084 0.000 0.803 97 E CB -0.325 29.338 29.700 -0.062 0.000 0.755 97 E HN 0.415 nan 8.360 nan 0.000 0.453 98 L N 0.153 121.204 121.223 -0.286 0.000 2.093 98 L HA -0.006 4.334 4.340 -0.001 0.000 0.208 98 L C 2.116 178.893 176.870 -0.154 0.000 1.085 98 L CA 1.384 56.057 54.840 -0.279 0.000 0.755 98 L CB -0.640 41.124 42.059 -0.491 0.000 0.904 98 L HN 0.361 nan 8.230 nan 0.000 0.435 99 L N -0.515 120.635 121.223 -0.123 0.000 1.994 99 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 99 L C 2.582 179.434 176.870 -0.029 0.000 1.071 99 L CA 2.331 57.137 54.840 -0.055 0.000 0.745 99 L CB -0.875 41.173 42.059 -0.017 0.000 0.892 99 L HN 0.302 nan 8.230 nan 0.000 0.431 100 V N -1.992 117.907 119.914 -0.024 0.000 2.515 100 V HA -0.073 4.047 4.120 -0.001 0.000 0.250 100 V C 2.429 178.518 176.094 -0.008 0.000 1.058 100 V CA 1.416 63.712 62.300 -0.007 0.000 1.064 100 V CB -1.603 30.218 31.823 -0.005 0.000 0.675 100 V HN 0.479 nan 8.190 nan 0.000 0.461 101 A N 0.611 123.415 122.820 -0.025 0.000 1.858 101 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 101 A C 2.153 179.734 177.584 -0.004 0.000 1.190 101 A CA 2.113 54.139 52.037 -0.018 0.000 0.617 101 A CB -0.844 18.137 19.000 -0.033 0.000 0.827 101 A HN 0.522 nan 8.150 nan 0.000 0.443 102 L N 0.037 121.251 121.223 -0.015 0.000 1.990 102 L HA -0.218 4.122 4.340 -0.001 0.000 0.213 102 L C 2.539 179.431 176.870 0.037 0.000 1.072 102 L CA 2.240 57.079 54.840 -0.002 0.000 0.755 102 L CB -0.670 41.373 42.059 -0.027 0.000 0.889 102 L HN 0.410 nan 8.230 nan 0.000 0.432 103 E N -0.428 119.795 120.200 0.038 0.000 2.038 103 E HA -0.232 4.118 4.350 -0.001 0.000 0.195 103 E C 2.018 178.677 176.600 0.099 0.000 1.000 103 E CA 1.457 57.906 56.400 0.083 0.000 0.803 103 E CB -0.523 29.212 29.700 0.058 0.000 0.750 103 E HN 0.530 nan 8.360 nan 0.000 0.448 104 N N 0.897 119.629 118.700 0.052 0.000 2.149 104 N HA -0.182 4.557 4.740 -0.001 0.000 0.188 104 N C 1.858 177.391 175.510 0.039 0.000 1.019 104 N CA 1.121 54.192 53.050 0.035 0.000 0.857 104 N CB -0.413 38.082 38.487 0.013 0.000 0.997 104 N HN 0.159 nan 8.380 nan 0.000 0.426 105 Q N 0.453 120.282 119.800 0.050 0.000 2.061 105 Q HA -0.163 4.177 4.340 -0.001 0.000 0.204 105 Q C 2.041 178.097 176.000 0.093 0.000 0.984 105 Q CA 1.605 57.440 55.803 0.053 0.000 0.846 105 Q CB -0.568 28.198 28.738 0.048 0.000 0.902 105 Q HN 0.601 nan 8.270 nan 0.000 0.421 106 H N -1.399 117.684 119.070 0.023 0.000 2.423 106 H HA -0.057 4.498 4.556 -0.001 0.000 0.297 106 H C 1.249 176.609 175.328 0.054 0.000 1.075 106 H CA 1.633 57.705 56.048 0.039 0.000 1.342 106 H CB 0.362 30.145 29.762 0.035 0.000 1.395 106 H HN 0.349 nan 8.280 nan 0.000 0.530 107 T N 1.103 115.636 114.554 -0.036 0.000 2.821 107 T HA -0.062 4.288 4.350 -0.001 0.000 0.267 107 T C 2.228 176.896 174.700 -0.053 0.000 1.046 107 T CA 1.129 63.180 62.100 -0.081 0.000 1.139 107 T CB -0.098 68.772 68.868 0.003 0.000 0.871 107 T HN 0.291 nan 8.240 nan 0.000 0.454 108 I N 1.200 121.758 120.570 -0.020 0.000 2.286 108 I HA -0.152 4.018 4.170 -0.001 0.000 0.248 108 I C 2.194 178.321 176.117 0.016 0.000 1.115 108 I CA 1.099 62.394 61.300 -0.008 0.000 1.392 108 I CB -0.235 37.760 38.000 -0.008 0.000 1.065 108 I HN 0.130 nan 8.210 nan 0.000 0.418 109 D N 0.535 120.950 120.400 0.024 0.000 2.162 109 D HA -0.107 4.533 4.640 -0.001 0.000 0.203 109 D C 2.156 178.515 176.300 0.097 0.000 0.967 109 D CA 0.849 54.911 54.000 0.104 0.000 0.840 109 D CB -0.105 40.773 40.800 0.130 0.000 0.972 109 D HN 0.300 nan 8.370 nan 0.000 0.482 110 L N 1.122 122.305 121.223 -0.066 0.000 1.994 110 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 110 L C 2.422 179.288 176.870 -0.008 0.000 1.071 110 L CA 2.122 56.901 54.840 -0.102 0.000 0.745 110 L CB -0.694 41.188 42.059 -0.295 0.000 0.892 110 L HN 0.097 nan 8.230 nan 0.000 0.431 111 T N -3.152 111.436 114.554 0.057 0.000 2.788 111 T HA -0.087 4.263 4.350 -0.001 0.000 0.268 111 T C 1.896 176.683 174.700 0.146 0.000 1.044 111 T CA 0.864 63.078 62.100 0.190 0.000 1.139 111 T CB -1.280 67.698 68.868 0.183 0.000 0.867 111 T HN 0.488 nan 8.240 nan 0.000 0.454 112 G N 0.843 109.688 108.800 0.075 0.000 2.422 112 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.218 112 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.218 112 G C 1.860 176.727 174.900 -0.055 0.000 1.146 112 G CA 1.077 46.209 45.100 0.052 0.000 0.769 112 G HN 0.588 nan 8.290 nan 0.000 0.547 113 S N 0.235 115.843 115.700 -0.153 0.000 2.356 113 S HA -0.111 4.359 4.470 -0.001 0.000 0.223 113 S C 2.291 176.654 174.600 -0.395 0.000 1.032 113 S CA 1.707 59.584 58.200 -0.538 0.000 1.005 113 S CB -0.286 62.642 63.200 -0.454 0.000 0.867 113 S HN 0.330 nan 8.310 nan 0.000 0.449 114 E N 0.764 120.787 120.200 -0.293 0.000 2.118 114 E HA -0.155 4.195 4.350 -0.001 0.000 0.195 114 E C 1.910 178.147 176.600 -0.605 0.000 0.992 114 E CA 1.145 57.294 56.400 -0.419 0.000 0.804 114 E CB -0.540 28.900 29.700 -0.433 0.000 0.741 114 E HN 0.579 nan 8.360 nan 0.000 0.458 115 M N 1.433 120.724 119.600 -0.516 0.000 2.065 115 M HA -0.193 4.287 4.480 -0.001 0.000 0.259 115 M C 1.819 178.019 176.300 -0.166 0.000 1.071 115 M CA 1.933 57.017 55.300 -0.360 0.000 1.109 115 M CB -0.554 31.966 32.600 -0.134 0.000 1.313 115 M HN 0.011 nan 8.290 nan 0.000 0.408 116 N N -0.576 118.050 118.700 -0.125 0.000 2.166 116 N HA -0.148 4.592 4.740 -0.001 0.000 0.186 116 N C 1.493 177.025 175.510 0.038 0.000 1.019 116 N CA 1.537 54.606 53.050 0.032 0.000 0.856 116 N CB -0.018 38.458 38.487 -0.017 0.000 0.993 116 N HN 0.420 nan 8.380 nan 0.000 0.426 117 K N 0.097 120.429 120.400 -0.113 0.000 2.057 117 K HA -0.069 4.251 4.320 -0.001 0.000 0.207 117 K C 1.935 178.524 176.600 -0.018 0.000 1.049 117 K CA 0.891 57.131 56.287 -0.079 0.000 0.931 117 K CB -0.263 32.146 32.500 -0.152 0.000 0.714 117 K HN 0.210 nan 8.250 nan 0.000 0.440 118 L N 0.188 121.370 121.223 -0.068 0.000 2.042 118 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 118 L C 2.235 179.164 176.870 0.097 0.000 1.076 118 L CA 1.278 56.102 54.840 -0.027 0.000 0.749 118 L CB -0.215 41.766 42.059 -0.130 0.000 0.893 118 L HN 0.166 nan 8.230 nan 0.000 0.432 119 F N 0.846 120.833 119.950 0.062 0.000 2.051 119 F HA -0.276 4.251 4.527 -0.000 0.000 0.296 119 F C 2.621 178.557 175.800 0.228 0.000 1.122 119 F CA 1.799 59.922 58.000 0.206 0.000 1.201 119 F CB -0.158 38.991 39.000 0.250 0.000 0.978 119 F HN 0.041 nan 8.300 nan 0.000 0.472 120 E N 0.567 120.990 120.200 0.372 0.000 2.130 120 E HA -0.287 4.063 4.350 -0.001 0.000 0.196 120 E C 2.167 178.814 176.600 0.078 0.000 0.998 120 E CA 1.416 57.954 56.400 0.230 0.000 0.806 120 E CB -0.444 29.363 29.700 0.179 0.000 0.738 120 E HN 0.486 nan 8.360 nan 0.000 0.459 121 K N 0.225 120.655 120.400 0.050 0.000 2.025 121 K HA -0.090 4.229 4.320 -0.001 0.000 0.207 121 K C 2.116 178.691 176.600 -0.041 0.000 1.049 121 K CA 1.638 57.931 56.287 0.010 0.000 0.933 121 K CB -0.033 32.480 32.500 0.023 0.000 0.714 121 K HN -0.034 nan 8.250 nan 0.000 0.438 122 T N 1.039 115.561 114.554 -0.054 0.000 2.788 122 T HA -0.155 4.195 4.350 -0.001 0.000 0.268 122 T C 1.774 176.194 174.700 -0.467 0.000 1.044 122 T CA 1.393 63.384 62.100 -0.181 0.000 1.139 122 T CB -0.206 68.645 68.868 -0.029 0.000 0.867 122 T HN 0.344 nan 8.240 nan 0.000 0.454 123 R N 0.982 121.243 120.500 -0.398 0.000 2.080 123 R HA -0.094 4.246 4.340 -0.001 0.000 0.236 123 R C 2.533 178.696 176.300 -0.228 0.000 1.137 123 R CA 1.593 57.472 56.100 -0.368 0.000 0.943 123 R CB -0.153 30.180 30.300 0.055 0.000 0.846 123 R HN 0.249 nan 8.270 nan 0.000 0.431 124 R N 0.133 120.567 120.500 -0.111 0.000 2.105 124 R HA -0.184 4.156 4.340 -0.001 0.000 0.239 124 R C 2.517 178.762 176.300 -0.091 0.000 1.135 124 R CA 2.030 58.086 56.100 -0.074 0.000 0.967 124 R CB -0.219 30.061 30.300 -0.034 0.000 0.861 124 R HN 0.429 nan 8.270 nan 0.000 0.442 125 Q N 0.636 120.374 119.800 -0.104 0.000 2.084 125 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 125 Q C 1.684 177.688 176.000 0.006 0.000 0.978 125 Q CA 1.319 57.101 55.803 -0.035 0.000 0.844 125 Q CB 0.007 28.708 28.738 -0.061 0.000 0.898 125 Q HN 0.347 nan 8.270 nan 0.000 0.426 126 L N 0.236 121.343 121.223 -0.194 0.000 2.622 126 L HA -0.075 4.265 4.340 -0.001 0.000 0.233 126 L C 1.563 178.451 176.870 0.030 0.000 1.156 126 L CA 0.108 54.846 54.840 -0.170 0.000 0.866 126 L CB -0.399 41.388 42.059 -0.454 0.000 0.980 126 L HN 0.281 nan 8.230 nan 0.000 0.448 127 R N 0.411 120.889 120.500 -0.037 0.000 3.546 127 R HA -0.341 3.998 4.340 -0.001 0.000 0.564 127 R C 1.273 177.592 176.300 0.030 0.000 0.241 127 R CA 2.360 58.421 56.100 -0.065 0.000 1.740 127 R CB -0.820 29.296 30.300 -0.307 0.000 0.853 127 R HN 0.144 nan 8.270 nan 0.000 0.621 128 E N 0.826 121.089 120.200 0.105 0.000 2.465 128 E HA 0.082 4.432 4.350 -0.001 0.000 0.191 128 E C 0.351 177.003 176.600 0.086 0.000 1.053 128 E CA 0.235 56.692 56.400 0.094 0.000 0.869 128 E CB -0.026 29.746 29.700 0.120 0.000 0.977 128 E HN 0.294 nan 8.360 nan 0.000 0.483 129 N N -0.121 118.672 118.700 0.156 0.000 2.280 129 N HA 0.207 4.947 4.740 -0.001 0.000 0.192 129 N C -0.459 175.168 175.510 0.196 0.000 1.109 129 N CA 0.298 53.477 53.050 0.214 0.000 0.855 129 N CB 1.068 39.784 38.487 0.382 0.000 0.974 129 N HN 0.062 nan 8.380 nan 0.000 0.482 130 A N -0.123 122.780 122.820 0.139 0.000 2.572 130 A HA 0.658 4.977 4.320 -0.001 0.000 0.295 130 A C -1.134 176.601 177.584 0.251 0.000 1.072 130 A CA -0.650 51.502 52.037 0.191 0.000 0.691 130 A CB 1.878 20.879 19.000 0.002 0.000 1.291 130 A HN 0.036 nan 8.150 nan 0.000 0.404 131 E N 0.503 120.920 120.200 0.363 0.000 2.238 131 E HA 0.337 4.687 4.350 -0.001 0.000 0.267 131 E C -1.017 175.779 176.600 0.327 0.000 0.887 131 E CA -0.643 55.952 56.400 0.324 0.000 0.769 131 E CB 2.358 32.268 29.700 0.350 0.000 1.187 131 E HN 0.681 nan 8.360 nan 0.000 0.416 132 E N 2.911 123.269 120.200 0.262 0.000 2.290 132 E HA 0.053 4.402 4.350 -0.001 0.000 0.277 132 E C 0.174 176.800 176.600 0.043 0.000 1.035 132 E CA -0.016 56.435 56.400 0.086 0.000 0.873 132 E CB 0.636 30.380 29.700 0.074 0.000 1.029 132 E HN 0.497 nan 8.360 nan 0.000 0.419 133 M N 2.991 122.590 119.600 -0.001 0.000 2.561 133 M HA 0.165 4.645 4.480 -0.001 0.000 0.238 133 M C 1.257 177.550 176.300 -0.012 0.000 1.131 133 M CA 0.636 55.944 55.300 0.015 0.000 1.046 133 M CB 0.392 33.004 32.600 0.019 0.000 1.532 133 M HN 0.856 nan 8.290 nan 0.000 0.497 134 G N 2.186 110.948 108.800 -0.063 0.000 2.166 134 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.260 134 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.260 134 G C 0.176 175.049 174.900 -0.045 0.000 0.986 134 G CA 0.690 45.723 45.100 -0.112 0.000 0.683 134 G HN 0.682 nan 8.290 nan 0.000 0.527 135 N N -0.543 118.169 118.700 0.019 0.000 2.291 135 N HA 0.428 5.168 4.740 -0.001 0.000 0.244 135 N C 1.393 177.001 175.510 0.164 0.000 1.216 135 N CA 0.366 53.472 53.050 0.093 0.000 0.879 135 N CB 0.104 38.633 38.487 0.070 0.000 1.167 135 N HN 1.467 nan 8.380 nan 0.000 0.515 136 G N -0.442 108.483 108.800 0.208 0.000 2.179 136 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.260 136 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.260 136 G C -0.126 174.937 174.900 0.271 0.000 0.977 136 G CA 0.332 45.640 45.100 0.346 0.000 0.641 136 G HN 0.504 nan 8.290 nan 0.000 0.533 137 C N 0.370 119.731 119.300 0.103 0.000 2.376 137 C HA 0.789 5.249 4.460 -0.001 0.000 0.335 137 C C 0.198 175.121 174.990 -0.112 0.000 1.229 137 C CA -1.037 58.017 59.018 0.060 0.000 1.867 137 C CB 0.457 28.255 27.740 0.095 0.000 2.319 137 C HN 0.277 nan 8.230 nan 0.000 0.515 138 F N 1.579 121.585 119.950 0.093 0.000 2.421 138 F HA 0.410 4.937 4.527 -0.000 0.000 0.337 138 F C 0.587 176.363 175.800 -0.039 0.000 1.105 138 F CA -0.453 57.558 58.000 0.018 0.000 1.049 138 F CB 0.961 39.926 39.000 -0.058 0.000 1.139 138 F HN 0.457 nan 8.300 nan 0.000 0.479 139 K N 4.710 125.175 120.400 0.108 0.000 2.285 139 K HA 0.429 4.749 4.320 -0.001 0.000 0.286 139 K C -0.787 175.708 176.600 -0.174 0.000 1.072 139 K CA -0.266 55.951 56.287 -0.115 0.000 0.913 139 K CB 0.381 32.712 32.500 -0.282 0.000 1.067 139 K HN 0.626 nan 8.250 nan 0.000 0.479 140 I N 5.563 125.994 120.570 -0.233 0.000 2.337 140 I HA 0.040 4.210 4.170 -0.001 0.000 0.291 140 I C -0.181 175.725 176.117 -0.352 0.000 1.046 140 I CA -0.526 60.608 61.300 -0.278 0.000 1.324 140 I CB 0.522 38.284 38.000 -0.395 0.000 1.409 140 I HN 0.680 nan 8.210 nan 0.000 0.494 141 Y N 5.882 126.096 120.300 -0.144 0.000 2.706 141 Y HA 0.060 4.609 4.550 -0.001 0.000 0.362 141 Y C 0.401 176.295 175.900 -0.009 0.000 1.107 141 Y CA -0.247 57.809 58.100 -0.074 0.000 1.477 141 Y CB -0.867 37.562 38.460 -0.052 0.000 1.326 141 Y HN 0.644 nan 8.280 nan 0.000 0.499 142 H N -3.181 115.911 119.070 0.035 0.000 2.981 142 H HA 0.305 4.860 4.556 -0.000 0.000 0.327 142 H C -1.162 174.158 175.328 -0.015 0.000 1.342 142 H CA -1.737 54.334 56.048 0.039 0.000 1.123 142 H CB 0.718 30.522 29.762 0.070 0.000 1.851 142 H HN -0.226 nan 8.280 nan 0.000 0.531 143 K N 1.550 122.081 120.400 0.218 0.000 2.382 143 K HA 0.199 4.519 4.320 -0.001 0.000 0.286 143 K C -1.114 175.577 176.600 0.152 0.000 1.062 143 K CA 0.002 56.364 56.287 0.125 0.000 1.000 143 K CB -0.322 32.263 32.500 0.141 0.000 0.954 143 K HN 0.655 nan 8.250 nan 0.000 0.470 144 c N 6.623 125.201 118.600 -0.036 0.000 2.437 144 c HA 0.277 4.847 4.570 -0.001 0.000 0.307 144 c C -0.268 173.801 174.090 -0.035 0.000 1.093 144 c CA -0.912 55.384 56.329 -0.055 0.000 1.463 144 c CB -0.913 41.431 42.510 -0.276 0.000 1.926 144 c HN 0.930 nan 8.230 nan 0.000 0.420 145 D N 3.364 123.777 120.400 0.021 0.000 2.380 145 D HA 0.137 4.777 4.640 -0.001 0.000 0.254 145 D C 1.026 177.301 176.300 -0.042 0.000 1.288 145 D CA -0.360 53.642 54.000 0.004 0.000 1.008 145 D CB 0.661 41.479 40.800 0.031 0.000 1.099 145 D HN 0.333 nan 8.370 nan 0.000 0.537 146 N N -0.727 117.946 118.700 -0.046 0.000 2.272 146 N HA -0.138 4.602 4.740 -0.001 0.000 0.185 146 N C 1.606 177.062 175.510 -0.091 0.000 1.014 146 N CA 1.306 54.294 53.050 -0.103 0.000 0.870 146 N CB -0.566 37.891 38.487 -0.050 0.000 0.975 146 N HN 0.585 nan 8.380 nan 0.000 0.433 147 A N -0.139 122.663 122.820 -0.031 0.000 1.970 147 A HA -0.072 4.248 4.320 -0.001 0.000 0.216 147 A C 2.613 180.201 177.584 0.006 0.000 1.170 147 A CA 0.987 53.017 52.037 -0.011 0.000 0.645 147 A CB -0.987 18.022 19.000 0.016 0.000 0.816 147 A HN 0.479 nan 8.150 nan 0.000 0.447 148 c N -0.119 118.500 118.600 0.032 0.000 2.432 148 c HA -0.081 4.488 4.570 -0.001 0.000 0.277 148 c C 2.428 176.503 174.090 -0.025 0.000 1.249 148 c CA 1.178 57.559 56.329 0.086 0.000 1.725 148 c CB -1.098 41.472 42.510 0.100 0.000 2.028 148 c HN 0.553 nan 8.230 nan 0.000 0.477 149 I N 1.073 121.555 120.570 -0.147 0.000 2.208 149 I HA -0.126 4.043 4.170 -0.001 0.000 0.245 149 I C 2.716 178.685 176.117 -0.247 0.000 1.097 149 I CA 1.609 62.746 61.300 -0.272 0.000 1.363 149 I CB -1.550 36.169 38.000 -0.469 0.000 1.051 149 I HN 0.501 nan 8.210 nan 0.000 0.413 150 E N 1.002 121.100 120.200 -0.170 0.000 2.110 150 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 150 E C 2.305 178.853 176.600 -0.087 0.000 0.988 150 E CA 1.647 57.974 56.400 -0.123 0.000 0.804 150 E CB 0.108 29.765 29.700 -0.071 0.000 0.745 150 E HN 0.580 nan 8.360 nan 0.000 0.458 151 S N -0.198 115.484 115.700 -0.030 0.000 2.436 151 S HA -0.006 4.463 4.470 -0.001 0.000 0.228 151 S C 2.172 176.783 174.600 0.019 0.000 1.014 151 S CA 0.375 58.592 58.200 0.028 0.000 0.950 151 S CB -0.369 62.896 63.200 0.109 0.000 0.784 151 S HN 0.181 nan 8.310 nan 0.000 0.504 152 I N 1.713 122.234 120.570 -0.081 0.000 2.252 152 I HA -0.107 4.063 4.170 -0.001 0.000 0.245 152 I C 2.965 178.914 176.117 -0.279 0.000 1.102 152 I CA 1.057 62.227 61.300 -0.217 0.000 1.385 152 I CB -0.297 37.443 38.000 -0.433 0.000 1.064 152 I HN 0.234 nan 8.210 nan 0.000 0.414 153 R N 1.382 121.644 120.500 -0.397 0.000 2.115 153 R HA -0.123 4.217 4.340 -0.001 0.000 0.230 153 R C 1.258 177.476 176.300 -0.138 0.000 1.111 153 R CA 1.511 57.331 56.100 -0.466 0.000 0.976 153 R CB -0.482 29.531 30.300 -0.479 0.000 0.870 153 R HN 0.515 nan 8.270 nan 0.000 0.445 154 N N -0.620 118.035 118.700 -0.076 0.000 2.251 154 N HA 0.060 4.800 4.740 -0.001 0.000 0.217 154 N C 0.648 176.163 175.510 0.008 0.000 1.124 154 N CA 0.508 53.552 53.050 -0.010 0.000 0.843 154 N CB 0.791 39.276 38.487 -0.004 0.000 1.024 154 N HN 0.195 nan 8.380 nan 0.000 0.501 155 G N -0.068 108.735 108.800 0.005 0.000 2.179 155 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.257 155 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.257 155 G C 0.626 175.556 174.900 0.050 0.000 1.010 155 G CA 0.907 46.025 45.100 0.030 0.000 0.736 155 G HN 0.726 nan 8.290 nan 0.000 0.513 156 T N -3.195 111.394 114.554 0.060 0.000 3.085 156 T HA 0.364 4.714 4.350 -0.001 0.000 0.264 156 T C 0.775 175.532 174.700 0.095 0.000 1.019 156 T CA 0.104 62.239 62.100 0.059 0.000 0.910 156 T CB 0.186 69.074 68.868 0.032 0.000 1.059 156 T HN 0.775 nan 8.240 nan 0.000 0.542 157 Y N 3.198 123.504 120.300 0.009 0.000 2.677 157 Y HA 0.239 4.788 4.550 -0.000 0.000 0.335 157 Y C 0.052 176.004 175.900 0.087 0.000 1.162 157 Y CA -0.651 57.478 58.100 0.049 0.000 1.483 157 Y CB 0.133 38.601 38.460 0.013 0.000 1.209 157 Y HN 0.109 nan 8.280 nan 0.000 0.528 158 D N 5.233 125.431 120.400 -0.338 0.000 2.316 158 D HA 0.005 4.644 4.640 -0.001 0.000 0.245 158 D C 0.827 176.805 176.300 -0.537 0.000 1.171 158 D CA -0.140 53.679 54.000 -0.303 0.000 0.856 158 D CB 0.476 41.126 40.800 -0.250 0.000 1.090 158 D HN 0.918 nan 8.370 nan 0.000 0.476 159 H N 1.968 120.832 119.070 -0.343 0.000 2.462 159 H HA 0.016 4.572 4.556 -0.000 0.000 0.292 159 H C 1.012 176.281 175.328 -0.098 0.000 1.049 159 H CA 0.869 56.811 56.048 -0.177 0.000 1.334 159 H CB 0.326 30.149 29.762 0.101 0.000 1.404 159 H HN 0.285 nan 8.280 nan 0.000 0.544 160 D N 0.872 120.697 120.400 -0.959 0.000 2.144 160 D HA -0.128 4.512 4.640 -0.001 0.000 0.199 160 D C 2.218 178.257 176.300 -0.435 0.000 0.984 160 D CA 1.310 54.890 54.000 -0.701 0.000 0.834 160 D CB 0.118 40.628 40.800 -0.483 0.000 0.955 160 D HN 0.339 nan 8.370 nan 0.000 0.465 161 V N 0.292 119.911 119.914 -0.491 0.000 2.439 161 V HA -0.259 3.861 4.120 -0.001 0.000 0.253 161 V C 1.327 176.978 176.094 -0.738 0.000 1.074 161 V CA 1.650 63.561 62.300 -0.649 0.000 1.076 161 V CB -0.542 30.745 31.823 -0.893 0.000 0.664 161 V HN 0.310 nan 8.190 nan 0.000 0.461 162 Y N -2.063 118.015 120.300 -0.371 0.000 2.588 162 Y HA 0.328 4.878 4.550 -0.000 0.000 0.247 162 Y C 2.027 177.807 175.900 -0.201 0.000 1.157 162 Y CA -0.402 57.468 58.100 -0.383 0.000 1.215 162 Y CB -0.154 37.784 38.460 -0.871 0.000 1.245 162 Y HN -0.030 nan 8.280 nan 0.000 0.534 163 R N 1.264 121.742 120.500 -0.036 0.000 2.094 163 R HA -0.190 4.150 4.340 -0.001 0.000 0.239 163 R C 1.398 177.717 176.300 0.032 0.000 1.137 163 R CA 2.462 58.573 56.100 0.019 0.000 0.943 163 R CB -0.168 30.103 30.300 -0.048 0.000 0.850 163 R HN 0.305 nan 8.270 nan 0.000 0.433 164 D N -0.186 120.211 120.400 -0.004 0.000 2.097 164 D HA -0.207 4.433 4.640 -0.001 0.000 0.195 164 D C 1.723 178.045 176.300 0.037 0.000 0.989 164 D CA 1.322 55.330 54.000 0.013 0.000 0.827 164 D CB -0.147 40.647 40.800 -0.009 0.000 0.966 164 D HN 0.454 nan 8.370 nan 0.000 0.456 165 E N 0.924 121.151 120.200 0.046 0.000 2.023 165 E HA -0.201 4.149 4.350 -0.001 0.000 0.196 165 E C 2.080 178.750 176.600 0.116 0.000 1.003 165 E CA 1.211 57.661 56.400 0.084 0.000 0.809 165 E CB -0.015 29.755 29.700 0.117 0.000 0.755 165 E HN 0.123 nan 8.360 nan 0.000 0.449 166 A N 1.162 124.077 122.820 0.158 0.000 1.849 166 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 166 A C 2.205 179.803 177.584 0.024 0.000 1.202 166 A CA 1.722 53.864 52.037 0.175 0.000 0.629 166 A CB -1.105 18.042 19.000 0.245 0.000 0.834 166 A HN 0.385 nan 8.150 nan 0.000 0.447 167 L N 1.129 122.349 121.223 -0.005 0.000 2.051 167 L HA -0.259 4.081 4.340 -0.001 0.000 0.214 167 L C 2.361 179.208 176.870 -0.038 0.000 1.076 167 L CA 2.474 57.273 54.840 -0.069 0.000 0.758 167 L CB -0.936 41.151 42.059 0.046 0.000 0.890 167 L HN 0.711 nan 8.230 nan 0.000 0.433 168 N N 0.271 118.986 118.700 0.025 0.000 2.039 168 N HA -0.243 4.497 4.740 -0.001 0.000 0.193 168 N C 1.337 176.864 175.510 0.029 0.000 1.044 168 N CA 1.803 54.881 53.050 0.047 0.000 0.847 168 N CB -0.263 38.255 38.487 0.052 0.000 1.030 168 N HN 0.676 nan 8.380 nan 0.000 0.422 169 N N -0.138 118.580 118.700 0.030 0.000 2.383 169 N HA -0.013 4.727 4.740 -0.001 0.000 0.192 169 N C 1.639 177.139 175.510 -0.018 0.000 1.141 169 N CA -0.088 52.991 53.050 0.048 0.000 0.851 169 N CB 0.131 38.678 38.487 0.100 0.000 0.976 169 N HN 0.238 nan 8.380 nan 0.000 0.465 170 R N -0.469 119.889 120.500 -0.237 0.000 2.075 170 R HA 0.139 4.479 4.340 -0.001 0.000 0.220 170 R C 0.063 176.079 176.300 -0.472 0.000 1.118 170 R CA 0.800 56.475 56.100 -0.708 0.000 0.986 170 R CB 0.009 29.671 30.300 -1.064 0.000 0.884 170 R HN 0.208 nan 8.270 nan 0.000 0.439 171 F N 2.152 122.029 119.950 -0.121 0.000 2.730 171 F HA 0.191 4.718 4.527 -0.001 0.000 0.295 171 F C -0.196 175.586 175.800 -0.030 0.000 1.143 171 F CA -0.612 57.346 58.000 -0.071 0.000 1.367 171 F CB 0.174 39.142 39.000 -0.053 0.000 0.970 171 F HN 0.091 nan 8.300 nan 0.000 0.514 172 Q N 1.224 121.093 119.800 0.115 0.000 2.641 172 Q HA 0.189 4.529 4.340 -0.001 0.000 0.225 172 Q C -0.148 175.901 176.000 0.082 0.000 1.309 172 Q CA 0.131 55.987 55.803 0.089 0.000 0.935 172 Q CB -0.678 28.100 28.738 0.066 0.000 1.557 172 Q HN 0.547 nan 8.270 nan 0.000 0.563 173 I N 0.580 121.200 120.570 0.083 0.000 2.577 173 I HA 0.159 4.329 4.170 -0.001 0.000 0.299 173 I C -0.091 176.053 176.117 0.045 0.000 1.157 173 I CA 0.124 61.461 61.300 0.061 0.000 1.418 173 I CB -0.438 37.587 38.000 0.042 0.000 1.467 173 I HN 0.533 nan 8.210 nan 0.000 0.624 174 K N 4.786 125.213 120.400 0.046 0.000 2.800 174 K HA 0.512 4.832 4.320 -0.001 0.000 0.275 174 K C -0.730 175.892 176.600 0.038 0.000 1.294 174 K CA -0.270 56.039 56.287 0.038 0.000 1.014 174 K CB 0.963 33.486 32.500 0.038 0.000 1.380 174 K HN 0.832 nan 8.250 nan 0.000 0.543 175 G N 0.000 108.821 108.800 0.034 0.000 5.446 175 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 175 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 175 G CA 0.000 45.120 45.100 0.033 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925