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 3ku3_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWQGMVDG WYGYHHSNDQ GSGYAADKES TQKAFDGITN DATA SEQUENCE KVNSVIEKMN TQFEAVGKEF SNLERRLENL NKKMEDGFLD VWTYNAELLV DATA SEQUENCE LMENERTLDF HDSNVKNLYD KVRMQLRDNV KELGNGCFEF YHKcDDEcMN DATA SEQUENCE SVKNGTYDYP KYEEESKLNR NE 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.880 174.900 -0.034 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 L N -0.726 120.466 121.223 -0.052 0.000 2.127 2 L HA 0.234 4.574 4.340 0.001 0.000 0.211 2 L C 2.033 178.615 176.870 -0.480 0.000 1.089 2 L CA 1.958 56.633 54.840 -0.276 0.000 0.757 2 L CB -0.509 41.335 42.059 -0.360 0.000 0.899 2 L HN 0.492 nan 8.230 nan 0.000 0.434 3 F N -1.434 118.507 119.950 -0.015 0.000 2.695 3 F HA 0.359 4.887 4.527 0.001 0.000 0.303 3 F C 1.844 177.655 175.800 0.019 0.000 1.091 3 F CA 0.437 58.435 58.000 -0.003 0.000 1.300 3 F CB -0.066 38.922 39.000 -0.020 0.000 1.071 3 F HN 0.084 nan 8.300 nan 0.000 0.578 4 G N 0.420 109.278 108.800 0.098 0.000 2.162 4 G HA2 -0.333 3.628 3.960 0.001 0.000 0.260 4 G HA3 -0.333 3.628 3.960 0.001 0.000 0.260 4 G C 1.130 176.050 174.900 0.035 0.000 0.976 4 G CA 0.518 45.665 45.100 0.079 0.000 0.655 4 G HN 0.552 nan 8.290 nan 0.000 0.533 5 A N -0.253 122.502 122.820 -0.109 0.000 1.884 5 A HA 0.642 4.963 4.320 0.001 0.000 0.212 5 A C 1.242 178.515 177.584 -0.519 0.000 1.265 5 A CA 0.846 52.529 52.037 -0.589 0.000 0.626 5 A CB -0.010 18.705 19.000 -0.475 0.000 0.943 5 A HN 0.741 nan 8.150 nan 0.000 0.466 6 I N 0.423 120.813 120.570 -0.299 0.000 2.598 6 I HA 0.217 4.388 4.170 0.001 0.000 0.284 6 I C 1.282 177.286 176.117 -0.188 0.000 1.140 6 I CA 0.631 61.787 61.300 -0.241 0.000 1.420 6 I CB 0.591 38.495 38.000 -0.160 0.000 1.387 6 I HN 0.594 nan 8.210 nan 0.000 0.553 7 A N 4.401 127.107 122.820 -0.191 0.000 2.799 7 A HA -0.172 4.149 4.320 0.001 0.000 0.287 7 A C 0.865 178.371 177.584 -0.129 0.000 1.484 7 A CA 1.136 53.089 52.037 -0.139 0.000 0.813 7 A CB -2.058 16.885 19.000 -0.095 0.000 1.009 7 A HN 1.056 nan 8.150 nan 0.000 0.545 8 G N -1.285 107.401 108.800 -0.189 0.000 3.364 8 G HA2 0.516 4.476 3.960 0.001 0.000 0.191 8 G HA3 0.516 4.476 3.960 0.001 0.000 0.191 8 G C 0.666 175.486 174.900 -0.134 0.000 1.352 8 G CA 0.206 45.223 45.100 -0.138 0.000 0.758 8 G HN 1.099 nan 8.290 nan 0.000 0.730 9 F N 0.612 120.479 119.950 -0.139 0.000 2.293 9 F HA 0.391 4.919 4.527 0.001 0.000 0.300 9 F C 0.937 176.625 175.800 -0.187 0.000 1.086 9 F CA 0.036 57.937 58.000 -0.166 0.000 1.375 9 F CB -0.352 38.522 39.000 -0.211 0.000 1.045 9 F HN -0.103 nan 8.300 nan 0.000 0.516 10 I N 2.091 122.169 120.570 -0.820 0.000 2.281 10 I HA 0.099 4.270 4.170 0.001 0.000 0.293 10 I C 0.850 176.765 176.117 -0.338 0.000 1.085 10 I CA -0.009 60.973 61.300 -0.530 0.000 1.257 10 I CB 0.825 38.421 38.000 -0.673 0.000 1.430 10 I HN 0.210 nan 8.210 nan 0.000 0.489 11 E N 3.983 124.070 120.200 -0.187 0.000 2.150 11 E HA -0.001 4.350 4.350 0.001 0.000 0.193 11 E C 1.052 177.579 176.600 -0.121 0.000 0.985 11 E CA 0.405 56.730 56.400 -0.125 0.000 0.814 11 E CB 0.260 29.924 29.700 -0.061 0.000 0.752 11 E HN 0.795 nan 8.360 nan 0.000 0.466 12 G N -0.425 108.298 108.800 -0.129 0.000 2.680 12 G HA2 0.535 4.496 3.960 0.001 0.000 0.290 12 G HA3 0.535 4.496 3.960 0.001 0.000 0.290 12 G C -0.597 174.187 174.900 -0.193 0.000 1.355 12 G CA -0.363 44.672 45.100 -0.109 0.000 0.903 12 G HN 0.143 nan 8.290 nan 0.000 0.474 13 G N -1.431 107.282 108.800 -0.145 0.000 2.522 13 G HA2 0.503 4.464 3.960 0.001 0.000 0.304 13 G HA3 0.503 4.464 3.960 0.001 0.000 0.304 13 G C -1.165 173.738 174.900 0.005 0.000 1.210 13 G CA -0.591 44.394 45.100 -0.192 0.000 0.960 13 G HN 0.397 nan 8.290 nan 0.000 0.497 14 W N 0.787 122.058 121.300 -0.047 0.000 2.296 14 W HA 0.383 5.043 4.660 -0.000 0.000 0.316 14 W C 0.911 177.317 176.519 -0.189 0.000 1.022 14 W CA -1.056 56.219 57.345 -0.117 0.000 1.324 14 W CB 1.232 30.619 29.460 -0.121 0.000 1.227 14 W HN 0.512 nan 8.180 nan 0.000 0.409 15 Q N 1.560 121.384 119.800 0.040 0.000 2.170 15 Q HA -0.093 4.248 4.340 0.001 0.000 0.203 15 Q C 1.982 177.887 176.000 -0.159 0.000 0.976 15 Q CA 1.596 57.373 55.803 -0.043 0.000 0.858 15 Q CB -0.364 28.358 28.738 -0.027 0.000 0.907 15 Q HN 0.745 nan 8.270 nan 0.000 0.433 16 G N 0.145 108.712 108.800 -0.389 0.000 2.598 16 G HA2 -0.053 3.907 3.960 0.001 0.000 0.215 16 G HA3 -0.053 3.907 3.960 0.001 0.000 0.215 16 G C 0.682 175.181 174.900 -0.668 0.000 1.131 16 G CA -0.218 44.496 45.100 -0.643 0.000 0.785 16 G HN 0.213 nan 8.290 nan 0.000 0.539 17 M N 2.076 121.403 119.600 -0.455 0.000 2.080 17 M HA 0.341 4.821 4.480 0.001 0.000 0.350 17 M C 0.856 177.144 176.300 -0.021 0.000 1.143 17 M CA -0.497 54.742 55.300 -0.100 0.000 1.064 17 M CB 1.330 34.051 32.600 0.201 0.000 1.429 17 M HN -0.028 nan 8.290 nan 0.000 0.418 18 V N 0.675 120.573 119.914 -0.026 0.000 3.643 18 V HA 0.230 4.350 4.120 0.001 0.000 0.280 18 V C 0.501 176.564 176.094 -0.051 0.000 1.351 18 V CA 0.507 62.785 62.300 -0.037 0.000 1.073 18 V CB -0.108 31.691 31.823 -0.040 0.000 0.863 18 V HN 0.842 nan 8.190 nan 0.000 0.436 19 D N 0.286 120.665 120.400 -0.036 0.000 2.559 19 D HA 0.536 5.176 4.640 0.001 0.000 0.234 19 D C 0.638 176.869 176.300 -0.114 0.000 1.226 19 D CA 0.501 54.459 54.000 -0.071 0.000 0.830 19 D CB 0.625 41.405 40.800 -0.033 0.000 1.028 19 D HN 0.678 nan 8.370 nan 0.000 0.492 20 G N -1.126 107.592 108.800 -0.137 0.000 2.328 20 G HA2 0.132 4.093 3.960 0.001 0.000 0.295 20 G HA3 0.132 4.093 3.960 0.001 0.000 0.295 20 G C -0.796 174.006 174.900 -0.163 0.000 1.413 20 G CA -0.858 44.110 45.100 -0.220 0.000 0.817 20 G HN -0.061 nan 8.290 nan 0.000 0.546 21 W N -0.378 120.707 121.300 -0.358 0.000 2.523 21 W HA 0.275 4.937 4.660 0.003 0.000 0.278 21 W C 0.096 176.323 176.519 -0.488 0.000 1.236 21 W CA 0.706 57.710 57.345 -0.568 0.000 1.306 21 W CB -0.328 28.528 29.460 -1.007 0.000 1.101 21 W HN 0.412 nan 8.180 nan 0.000 0.577 22 Y N -1.157 119.257 120.300 0.190 0.000 2.553 22 Y HA 0.734 5.286 4.550 0.002 0.000 0.347 22 Y C 0.681 176.590 175.900 0.014 0.000 1.019 22 Y CA -1.216 56.910 58.100 0.043 0.000 1.032 22 Y CB 1.117 39.578 38.460 0.002 0.000 1.284 22 Y HN -0.099 nan 8.280 nan 0.000 0.466 23 G N -0.054 108.798 108.800 0.087 0.000 2.441 23 G HA2 0.379 4.340 3.960 0.001 0.000 0.225 23 G HA3 0.379 4.340 3.960 0.001 0.000 0.225 23 G C -2.360 172.502 174.900 -0.064 0.000 1.200 23 G CA -0.858 44.177 45.100 -0.108 0.000 0.947 23 G HN 0.417 nan 8.290 nan 0.000 0.484 24 Y N -0.543 120.099 120.300 0.570 0.000 2.545 24 Y HA 0.754 5.304 4.550 0.000 0.000 0.348 24 Y C -0.299 175.868 175.900 0.446 0.000 1.002 24 Y CA -0.784 57.646 58.100 0.550 0.000 1.039 24 Y CB 2.434 41.092 38.460 0.329 0.000 1.271 24 Y HN 0.801 nan 8.280 nan 0.000 0.467 25 H N 2.372 121.622 119.070 0.299 0.000 2.609 25 H HA 0.371 4.927 4.556 0.001 0.000 0.344 25 H C -1.121 174.205 175.328 -0.003 0.000 1.040 25 H CA -0.676 55.229 56.048 -0.239 0.000 1.216 25 H CB 0.775 29.974 29.762 -0.939 0.000 1.529 25 H HN 0.776 nan 8.280 nan 0.000 0.519 26 H N 2.259 121.041 119.070 -0.481 0.000 2.621 26 H HA 0.595 5.151 4.556 0.001 0.000 0.360 26 H C -1.267 173.851 175.328 -0.350 0.000 1.163 26 H CA -1.006 54.895 56.048 -0.245 0.000 1.194 26 H CB 1.992 31.655 29.762 -0.164 0.000 1.649 26 H HN 0.461 nan 8.280 nan 0.000 0.532 27 S N 2.251 117.865 115.700 -0.144 0.000 2.736 27 S HA 0.381 4.851 4.470 0.001 0.000 0.285 27 S C -1.210 173.370 174.600 -0.033 0.000 1.163 27 S CA -0.735 57.371 58.200 -0.158 0.000 1.025 27 S CB 0.192 63.352 63.200 -0.067 0.000 1.030 27 S HN 0.946 nan 8.310 nan 0.000 0.486 28 N N 2.851 121.532 118.700 -0.031 0.000 3.479 28 N HA 0.460 5.200 4.740 0.001 0.000 0.336 28 N C -0.126 175.366 175.510 -0.031 0.000 1.623 28 N CA -0.606 52.426 53.050 -0.030 0.000 0.759 28 N CB -0.245 38.215 38.487 -0.045 0.000 2.016 28 N HN 0.244 nan 8.380 nan 0.000 0.637 29 D N -0.345 120.037 120.400 -0.029 0.000 2.144 29 D HA -0.086 4.555 4.640 0.001 0.000 0.200 29 D C 1.339 177.629 176.300 -0.018 0.000 0.978 29 D CA 1.454 55.441 54.000 -0.021 0.000 0.833 29 D CB -0.101 40.689 40.800 -0.016 0.000 0.961 29 D HN 0.567 nan 8.370 nan 0.000 0.470 30 Q N -0.424 119.367 119.800 -0.014 0.000 2.291 30 Q HA 0.195 4.536 4.340 0.001 0.000 0.205 30 Q C 0.968 176.965 176.000 -0.006 0.000 0.970 30 Q CA 0.920 56.719 55.803 -0.007 0.000 0.876 30 Q CB 0.387 29.123 28.738 -0.003 0.000 0.935 30 Q HN 0.267 nan 8.270 nan 0.000 0.455 31 G N -0.565 108.224 108.800 -0.018 0.000 2.339 31 G HA2 0.163 4.123 3.960 0.001 0.000 0.275 31 G HA3 0.163 4.123 3.960 0.001 0.000 0.275 31 G C -1.443 173.350 174.900 -0.178 0.000 1.323 31 G CA -0.374 44.688 45.100 -0.064 0.000 0.927 31 G HN 0.251 nan 8.290 nan 0.000 0.486 32 S N -1.415 114.101 115.700 -0.307 0.000 2.588 32 S HA 1.027 5.497 4.470 0.001 0.000 0.275 32 S C -0.141 174.039 174.600 -0.699 0.000 1.130 32 S CA 0.515 58.309 58.200 -0.677 0.000 0.855 32 S CB 1.919 64.857 63.200 -0.437 0.000 1.116 32 S HN 2.751 nan 8.310 nan 0.000 0.472 33 G N 0.274 108.396 108.800 -1.131 0.000 2.338 33 G HA2 0.479 4.439 3.960 0.001 0.000 0.295 33 G HA3 0.479 4.439 3.960 0.001 0.000 0.295 33 G C -2.229 172.328 174.900 -0.572 0.000 1.461 33 G CA -0.822 43.911 45.100 -0.612 0.000 0.817 33 G HN 0.619 nan 8.290 nan 0.000 0.556 34 Y N -0.113 120.154 120.300 -0.055 0.000 2.335 34 Y HA 0.708 5.259 4.550 0.002 0.000 0.323 34 Y C 0.756 176.736 175.900 0.133 0.000 1.224 34 Y CA 0.326 58.458 58.100 0.054 0.000 1.241 34 Y CB 2.237 40.726 38.460 0.049 0.000 1.235 34 Y HN 0.936 nan 8.280 nan 0.000 0.492 35 A N 1.112 124.171 122.820 0.399 0.000 2.513 35 A HA 0.748 5.069 4.320 0.001 0.000 0.296 35 A C -1.134 176.688 177.584 0.396 0.000 1.052 35 A CA -0.567 51.670 52.037 0.333 0.000 0.714 35 A CB 0.401 19.566 19.000 0.276 0.000 1.279 35 A HN 0.911 nan 8.150 nan 0.000 0.397 36 A N 1.392 124.375 122.820 0.272 0.000 2.407 36 A HA 0.532 4.852 4.320 0.001 0.000 0.248 36 A C -0.009 177.739 177.584 0.273 0.000 1.082 36 A CA 0.167 52.338 52.037 0.224 0.000 0.785 36 A CB 0.069 19.131 19.000 0.103 0.000 1.020 36 A HN 0.882 nan 8.150 nan 0.000 0.489 37 D N 1.041 121.583 120.400 0.237 0.000 2.339 37 D HA 0.249 4.889 4.640 0.001 0.000 0.241 37 D C 1.087 177.504 176.300 0.195 0.000 1.183 37 D CA -0.386 53.790 54.000 0.294 0.000 0.859 37 D CB 0.684 41.616 40.800 0.220 0.000 1.067 37 D HN 0.369 nan 8.370 nan 0.000 0.484 38 K N 3.277 123.777 120.400 0.166 0.000 2.025 38 K HA -0.173 4.147 4.320 0.001 0.000 0.207 38 K C 1.602 178.269 176.600 0.110 0.000 1.049 38 K CA 0.980 57.325 56.287 0.098 0.000 0.933 38 K CB -0.226 32.319 32.500 0.075 0.000 0.714 38 K HN 0.590 nan 8.250 nan 0.000 0.438 39 E N 1.387 121.669 120.200 0.136 0.000 2.031 39 E HA -0.165 4.186 4.350 0.001 0.000 0.193 39 E C 2.090 178.790 176.600 0.166 0.000 0.994 39 E CA 1.842 58.323 56.400 0.135 0.000 0.800 39 E CB 0.092 29.869 29.700 0.127 0.000 0.752 39 E HN 0.350 nan 8.360 nan 0.000 0.447 40 S N -0.680 115.142 115.700 0.203 0.000 2.402 40 S HA -0.107 4.363 4.470 0.001 0.000 0.229 40 S C 2.079 176.915 174.600 0.393 0.000 1.021 40 S CA 1.416 59.773 58.200 0.263 0.000 0.974 40 S CB -0.485 62.864 63.200 0.249 0.000 0.800 40 S HN 0.171 nan 8.310 nan 0.000 0.484 41 T N 1.974 116.711 114.554 0.305 0.000 2.708 41 T HA -0.109 4.241 4.350 0.001 0.000 0.266 41 T C 1.948 176.778 174.700 0.216 0.000 1.037 41 T CA 1.758 63.967 62.100 0.183 0.000 1.146 41 T CB -0.525 68.322 68.868 -0.034 0.000 0.865 41 T HN 0.481 nan 8.240 nan 0.000 0.435 42 Q N 1.543 121.437 119.800 0.156 0.000 2.061 42 Q HA -0.080 4.261 4.340 0.001 0.000 0.204 42 Q C 2.181 178.349 176.000 0.279 0.000 0.984 42 Q CA 1.782 57.691 55.803 0.178 0.000 0.846 42 Q CB -0.295 28.512 28.738 0.114 0.000 0.902 42 Q HN 0.454 nan 8.270 nan 0.000 0.421 43 K N -0.911 119.642 120.400 0.256 0.000 2.063 43 K HA -0.171 4.150 4.320 0.001 0.000 0.208 43 K C 1.847 178.668 176.600 0.368 0.000 1.048 43 K CA 1.389 57.833 56.287 0.262 0.000 0.928 43 K CB -0.316 32.309 32.500 0.209 0.000 0.713 43 K HN 0.283 nan 8.250 nan 0.000 0.442 44 A N 0.494 123.594 122.820 0.468 0.000 1.930 44 A HA -0.130 4.191 4.320 0.001 0.000 0.217 44 A C 1.948 179.968 177.584 0.727 0.000 1.175 44 A CA 1.058 53.478 52.037 0.639 0.000 0.627 44 A CB -0.723 18.669 19.000 0.654 0.000 0.815 44 A HN 0.490 nan 8.150 nan 0.000 0.443 45 F N 1.424 121.684 119.950 0.516 0.000 2.126 45 F HA -0.188 4.337 4.527 -0.002 0.000 0.299 45 F C 1.676 177.620 175.800 0.240 0.000 1.096 45 F CA 2.062 60.275 58.000 0.355 0.000 1.255 45 F CB -0.100 38.924 39.000 0.041 0.000 0.997 45 F HN 0.251 nan 8.300 nan 0.000 0.479 46 D N -0.162 120.365 120.400 0.211 0.000 2.123 46 D HA -0.072 4.568 4.640 0.001 0.000 0.200 46 D C 2.524 178.827 176.300 0.005 0.000 0.976 46 D CA 1.362 55.396 54.000 0.057 0.000 0.831 46 D CB -1.128 39.750 40.800 0.130 0.000 0.974 46 D HN 0.422 nan 8.370 nan 0.000 0.469 47 G N 1.535 110.380 108.800 0.076 0.000 2.446 47 G HA2 -0.221 3.740 3.960 0.001 0.000 0.217 47 G HA3 -0.221 3.740 3.960 0.001 0.000 0.217 47 G C 1.591 176.404 174.900 -0.146 0.000 1.168 47 G CA 0.352 45.416 45.100 -0.060 0.000 0.771 47 G HN 0.160 nan 8.290 nan 0.000 0.551 48 I N 1.418 121.957 120.570 -0.052 0.000 2.226 48 I HA -0.113 4.057 4.170 0.001 0.000 0.245 48 I C 2.943 178.993 176.117 -0.113 0.000 1.100 48 I CA 1.504 62.769 61.300 -0.059 0.000 1.374 48 I CB -1.565 36.519 38.000 0.140 0.000 1.057 48 I HN 0.121 nan 8.210 nan 0.000 0.413 49 T N 0.942 115.371 114.554 -0.209 0.000 2.684 49 T HA -0.214 4.137 4.350 0.001 0.000 0.267 49 T C 1.840 176.462 174.700 -0.130 0.000 1.036 49 T CA 1.665 63.628 62.100 -0.228 0.000 1.148 49 T CB -0.435 68.226 68.868 -0.345 0.000 0.863 49 T HN 0.370 nan 8.240 nan 0.000 0.436 50 N N 0.849 119.482 118.700 -0.112 0.000 2.166 50 N HA -0.149 4.592 4.740 0.001 0.000 0.186 50 N C 2.012 177.472 175.510 -0.084 0.000 1.019 50 N CA 1.193 54.193 53.050 -0.083 0.000 0.856 50 N CB -0.092 38.352 38.487 -0.073 0.000 0.993 50 N HN 0.418 nan 8.380 nan 0.000 0.426 51 K N 1.053 121.388 120.400 -0.109 0.000 2.026 51 K HA -0.110 4.210 4.320 0.001 0.000 0.208 51 K C 2.164 178.724 176.600 -0.066 0.000 1.048 51 K CA 1.650 57.875 56.287 -0.103 0.000 0.929 51 K CB -0.145 32.269 32.500 -0.143 0.000 0.713 51 K HN 0.138 nan 8.250 nan 0.000 0.439 52 V N -0.036 119.842 119.914 -0.059 0.000 2.343 52 V HA -0.212 3.909 4.120 0.001 0.000 0.247 52 V C 1.712 177.787 176.094 -0.030 0.000 1.051 52 V CA 1.938 64.216 62.300 -0.036 0.000 1.036 52 V CB -0.900 30.907 31.823 -0.027 0.000 0.654 52 V HN 0.263 nan 8.190 nan 0.000 0.451 53 N N 1.247 119.924 118.700 -0.038 0.000 2.120 53 N HA -0.104 4.637 4.740 0.001 0.000 0.188 53 N C 2.096 177.593 175.510 -0.022 0.000 1.024 53 N CA 1.970 55.002 53.050 -0.029 0.000 0.852 53 N CB -0.599 37.868 38.487 -0.033 0.000 1.003 53 N HN 0.597 nan 8.380 nan 0.000 0.424 54 S N 0.552 116.236 115.700 -0.028 0.000 2.368 54 S HA -0.096 4.374 4.470 0.001 0.000 0.225 54 S C 2.308 176.905 174.600 -0.005 0.000 1.030 54 S CA 1.305 59.494 58.200 -0.018 0.000 0.999 54 S CB -0.421 62.762 63.200 -0.028 0.000 0.844 54 S HN 0.375 nan 8.310 nan 0.000 0.459 55 V N 0.725 120.633 119.914 -0.009 0.000 2.307 55 V HA -0.098 4.022 4.120 0.001 0.000 0.245 55 V C 1.957 178.061 176.094 0.016 0.000 1.045 55 V CA 1.428 63.732 62.300 0.006 0.000 1.024 55 V CB -1.055 30.767 31.823 -0.001 0.000 0.651 55 V HN 0.420 nan 8.190 nan 0.000 0.449 56 I N 0.662 121.234 120.570 0.004 0.000 2.163 56 I HA -0.255 3.916 4.170 0.001 0.000 0.243 56 I C 2.905 179.020 176.117 -0.004 0.000 1.085 56 I CA 2.410 63.710 61.300 -0.000 0.000 1.347 56 I CB -0.479 37.516 38.000 -0.008 0.000 1.044 56 I HN 0.386 nan 8.210 nan 0.000 0.408 57 E N 0.437 120.635 120.200 -0.003 0.000 2.150 57 E HA -0.187 4.164 4.350 0.001 0.000 0.193 57 E C 1.947 178.551 176.600 0.007 0.000 0.985 57 E CA 0.712 57.109 56.400 -0.005 0.000 0.814 57 E CB 0.097 29.793 29.700 -0.005 0.000 0.752 57 E HN 0.253 nan 8.360 nan 0.000 0.466 58 K N -0.141 120.278 120.400 0.031 0.000 2.365 58 K HA 0.013 4.334 4.320 0.001 0.000 0.199 58 K C 0.820 177.481 176.600 0.103 0.000 1.045 58 K CA 0.732 57.061 56.287 0.071 0.000 0.962 58 K CB 0.177 32.729 32.500 0.087 0.000 0.759 58 K HN 0.221 nan 8.250 nan 0.000 0.469 59 M N 0.775 120.402 119.600 0.046 0.000 3.170 59 M HA 0.145 4.626 4.480 0.001 0.000 0.263 59 M C 0.166 176.366 176.300 -0.166 0.000 1.153 59 M CA -0.183 55.089 55.300 -0.048 0.000 0.949 59 M CB 0.516 33.141 32.600 0.041 0.000 1.291 59 M HN -0.156 nan 8.290 nan 0.000 0.550 60 N N -0.187 118.429 118.700 -0.140 0.000 2.414 60 N HA 0.054 4.795 4.740 0.001 0.000 0.177 60 N C 1.181 176.584 175.510 -0.178 0.000 1.062 60 N CA 0.943 53.911 53.050 -0.137 0.000 0.890 60 N CB 0.543 38.985 38.487 -0.075 0.000 1.070 60 N HN 0.353 nan 8.380 nan 0.000 0.454 61 T N -1.560 112.880 114.554 -0.189 0.000 3.223 61 T HA 0.146 4.497 4.350 0.001 0.000 0.259 61 T C 0.618 175.106 174.700 -0.355 0.000 1.015 61 T CA -0.415 61.568 62.100 -0.195 0.000 0.908 61 T CB 0.138 68.955 68.868 -0.085 0.000 1.054 61 T HN 0.087 nan 8.240 nan 0.000 0.567 62 Q N 1.066 120.456 119.800 -0.683 0.000 2.394 62 Q HA 0.081 4.422 4.340 0.001 0.000 0.303 62 Q C -0.388 175.164 176.000 -0.747 0.000 1.117 62 Q CA -0.420 54.568 55.803 -1.358 0.000 0.966 62 Q CB 0.205 28.203 28.738 -1.233 0.000 1.275 62 Q HN 0.498 nan 8.270 nan 0.000 0.429 63 F N 2.646 122.080 119.950 -0.861 0.000 2.563 63 F HA 0.046 4.574 4.527 0.001 0.000 0.363 63 F C -0.367 175.320 175.800 -0.188 0.000 1.123 63 F CA 0.558 58.386 58.000 -0.287 0.000 1.307 63 F CB 0.583 39.595 39.000 0.020 0.000 1.115 63 F HN 0.542 nan 8.300 nan 0.000 0.592 64 E N 4.296 123.923 120.200 -0.955 0.000 2.199 64 E HA 0.563 4.913 4.350 0.001 0.000 0.265 64 E C -0.893 175.204 176.600 -0.838 0.000 0.882 64 E CA -1.191 54.833 56.400 -0.628 0.000 0.759 64 E CB 1.580 31.029 29.700 -0.418 0.000 1.148 64 E HN 0.741 nan 8.360 nan 0.000 0.412 65 A N 2.477 125.151 122.820 -0.243 0.000 2.425 65 A HA 0.366 4.686 4.320 0.001 0.000 0.249 65 A C -0.230 177.313 177.584 -0.069 0.000 1.084 65 A CA -0.281 51.753 52.037 -0.006 0.000 0.781 65 A CB 0.511 19.605 19.000 0.156 0.000 1.019 65 A HN 0.399 nan 8.150 nan 0.000 0.490 66 V N 2.408 122.319 119.914 -0.005 0.000 2.443 66 V HA 0.493 4.613 4.120 0.001 0.000 0.293 66 V C 0.893 177.012 176.094 0.041 0.000 1.021 66 V CA -0.206 62.086 62.300 -0.013 0.000 0.848 66 V CB 1.579 33.380 31.823 -0.037 0.000 0.998 66 V HN 1.236 nan 8.190 nan 0.000 0.424 67 G N 4.584 113.398 108.800 0.023 0.000 2.299 67 G HA2 0.365 4.326 3.960 0.001 0.000 0.256 67 G HA3 0.365 4.326 3.960 0.001 0.000 0.256 67 G C -0.328 174.575 174.900 0.004 0.000 1.259 67 G CA 0.079 45.197 45.100 0.031 0.000 0.943 67 G HN 0.644 nan 8.290 nan 0.000 0.479 68 K N 1.929 122.335 120.400 0.010 0.000 2.477 68 K HA 0.409 4.730 4.320 0.001 0.000 0.255 68 K C -0.537 175.906 176.600 -0.262 0.000 0.952 68 K CA -0.714 55.485 56.287 -0.147 0.000 0.826 68 K CB 2.734 35.138 32.500 -0.161 0.000 1.331 68 K HN 0.603 nan 8.250 nan 0.000 0.437 69 E N 1.006 120.901 120.200 -0.507 0.000 2.299 69 E HA 0.537 4.888 4.350 0.001 0.000 0.265 69 E C -1.241 174.852 176.600 -0.844 0.000 0.911 69 E CA -0.797 55.341 56.400 -0.437 0.000 0.789 69 E CB 1.637 31.236 29.700 -0.168 0.000 1.246 69 E HN 0.218 nan 8.360 nan 0.000 0.427 70 F N 0.275 120.235 119.950 0.017 0.000 2.588 70 F HA 0.263 4.790 4.527 0.001 0.000 0.310 70 F C 0.480 176.288 175.800 0.013 0.000 1.082 70 F CA -0.969 57.041 58.000 0.016 0.000 0.929 70 F CB 1.852 40.863 39.000 0.018 0.000 1.254 70 F HN 0.402 nan 8.300 nan 0.000 0.455 71 S N 0.566 116.372 115.700 0.176 0.000 2.634 71 S HA 0.106 4.576 4.470 0.001 0.000 0.261 71 S C 0.937 175.597 174.600 0.101 0.000 1.271 71 S CA -0.237 58.024 58.200 0.102 0.000 0.985 71 S CB 0.636 63.877 63.200 0.069 0.000 0.968 71 S HN 0.745 nan 8.310 nan 0.000 0.568 72 N N 0.196 118.935 118.700 0.065 0.000 2.512 72 N HA -0.058 4.682 4.740 0.001 0.000 0.183 72 N C 0.630 176.165 175.510 0.042 0.000 1.073 72 N CA 0.680 53.760 53.050 0.049 0.000 0.911 72 N CB -0.709 37.799 38.487 0.035 0.000 0.964 72 N HN 0.505 nan 8.380 nan 0.000 0.447 73 L N 0.071 121.322 121.223 0.047 0.000 2.700 73 L HA 0.288 4.629 4.340 0.001 0.000 0.234 73 L C 0.255 177.154 176.870 0.048 0.000 1.156 73 L CA 0.326 55.189 54.840 0.039 0.000 0.946 73 L CB -0.033 42.046 42.059 0.033 0.000 1.216 73 L HN 0.106 nan 8.230 nan 0.000 0.493 74 E N -0.916 119.326 120.200 0.069 0.000 3.385 74 E HA 0.175 4.526 4.350 0.001 0.000 0.206 74 E C 0.945 177.554 176.600 0.015 0.000 0.997 74 E CA -0.208 56.240 56.400 0.080 0.000 1.278 74 E CB 0.463 30.280 29.700 0.194 0.000 1.165 74 E HN 0.121 nan 8.360 nan 0.000 0.452 75 R N 0.320 120.816 120.500 -0.006 0.000 2.115 75 R HA -0.011 4.330 4.340 0.001 0.000 0.230 75 R C 1.787 178.029 176.300 -0.096 0.000 1.111 75 R CA 0.838 56.910 56.100 -0.048 0.000 0.976 75 R CB -0.125 30.162 30.300 -0.022 0.000 0.870 75 R HN 0.219 nan 8.270 nan 0.000 0.445 76 R N 0.425 120.881 120.500 -0.073 0.000 2.075 76 R HA -0.069 4.272 4.340 0.001 0.000 0.232 76 R C 2.296 178.514 176.300 -0.137 0.000 1.126 76 R CA 0.909 56.958 56.100 -0.084 0.000 0.963 76 R CB -0.508 29.762 30.300 -0.050 0.000 0.858 76 R HN 0.037 nan 8.270 nan 0.000 0.435 77 L N 1.576 122.711 121.223 -0.147 0.000 2.046 77 L HA -0.160 4.180 4.340 0.001 0.000 0.208 77 L C 2.224 178.733 176.870 -0.601 0.000 1.077 77 L CA 1.826 56.534 54.840 -0.221 0.000 0.747 77 L CB -0.479 41.546 42.059 -0.056 0.000 0.896 77 L HN 0.184 nan 8.230 nan 0.000 0.432 78 E N -0.691 119.016 120.200 -0.822 0.000 2.085 78 E HA -0.300 4.050 4.350 0.001 0.000 0.194 78 E C 2.054 178.357 176.600 -0.495 0.000 0.994 78 E CA 1.481 57.239 56.400 -1.071 0.000 0.801 78 E CB -0.297 29.087 29.700 -0.527 0.000 0.743 78 E HN 0.665 nan 8.360 nan 0.000 0.453 79 N N 0.589 119.117 118.700 -0.287 0.000 2.188 79 N HA -0.158 4.583 4.740 0.001 0.000 0.184 79 N C 2.269 177.691 175.510 -0.146 0.000 1.018 79 N CA 0.644 53.594 53.050 -0.167 0.000 0.858 79 N CB -0.088 38.331 38.487 -0.113 0.000 0.989 79 N HN 0.267 nan 8.380 nan 0.000 0.426 80 L N 1.221 122.347 121.223 -0.161 0.000 2.017 80 L HA -0.172 4.169 4.340 0.001 0.000 0.208 80 L C 2.356 179.174 176.870 -0.087 0.000 1.073 80 L CA 1.303 56.078 54.840 -0.109 0.000 0.745 80 L CB -0.586 41.419 42.059 -0.090 0.000 0.894 80 L HN 0.276 nan 8.230 nan 0.000 0.432 81 N N 0.054 118.672 118.700 -0.137 0.000 2.120 81 N HA -0.283 4.458 4.740 0.001 0.000 0.188 81 N C 1.958 177.480 175.510 0.020 0.000 1.024 81 N CA 1.548 54.586 53.050 -0.020 0.000 0.852 81 N CB -0.020 38.454 38.487 -0.021 0.000 1.003 81 N HN 0.363 nan 8.380 nan 0.000 0.424 82 K N 1.031 121.407 120.400 -0.039 0.000 2.026 82 K HA -0.107 4.213 4.320 0.001 0.000 0.208 82 K C 1.788 178.381 176.600 -0.012 0.000 1.048 82 K CA 0.976 57.263 56.287 -0.000 0.000 0.929 82 K CB 0.052 32.536 32.500 -0.026 0.000 0.713 82 K HN 0.017 nan 8.250 nan 0.000 0.439 83 K N 0.708 121.078 120.400 -0.051 0.000 2.147 83 K HA -0.165 4.155 4.320 0.001 0.000 0.205 83 K C 2.068 178.602 176.600 -0.111 0.000 1.049 83 K CA 1.343 57.583 56.287 -0.078 0.000 0.936 83 K CB -0.243 32.203 32.500 -0.090 0.000 0.722 83 K HN 0.379 nan 8.250 nan 0.000 0.446 84 M N 0.909 120.462 119.600 -0.078 0.000 2.077 84 M HA -0.160 4.321 4.480 0.001 0.000 0.261 84 M C 1.769 178.016 176.300 -0.088 0.000 1.070 84 M CA 1.669 56.904 55.300 -0.107 0.000 1.125 84 M CB 0.038 32.663 32.600 0.042 0.000 1.339 84 M HN 0.074 nan 8.290 nan 0.000 0.409 85 E N 0.150 120.392 120.200 0.070 0.000 2.072 85 E HA -0.195 4.155 4.350 0.001 0.000 0.191 85 E C 1.548 178.216 176.600 0.113 0.000 0.985 85 E CA 1.359 57.875 56.400 0.194 0.000 0.801 85 E CB -0.109 29.794 29.700 0.338 0.000 0.750 85 E HN 0.566 nan 8.360 nan 0.000 0.452 86 D N 0.119 120.549 120.400 0.050 0.000 2.144 86 D HA -0.099 4.542 4.640 0.001 0.000 0.200 86 D C 1.946 178.220 176.300 -0.044 0.000 0.978 86 D CA 1.195 55.211 54.000 0.026 0.000 0.833 86 D CB -0.635 40.168 40.800 0.004 0.000 0.961 86 D HN 0.245 nan 8.370 nan 0.000 0.470 87 G N -0.074 108.630 108.800 -0.160 0.000 2.446 87 G HA2 -0.262 3.699 3.960 0.001 0.000 0.217 87 G HA3 -0.262 3.699 3.960 0.001 0.000 0.217 87 G C 1.376 176.075 174.900 -0.334 0.000 1.168 87 G CA 0.327 45.249 45.100 -0.297 0.000 0.771 87 G HN 0.171 nan 8.290 nan 0.000 0.551 88 F N 0.171 119.970 119.950 -0.252 0.000 2.146 88 F HA 0.077 4.605 4.527 0.001 0.000 0.298 88 F C 2.417 178.263 175.800 0.077 0.000 1.096 88 F CA 0.596 58.452 58.000 -0.240 0.000 1.275 88 F CB -0.753 37.763 39.000 -0.806 0.000 1.008 88 F HN 0.106 nan 8.300 nan 0.000 0.480 89 L N 0.504 121.889 121.223 0.271 0.000 2.013 89 L HA -0.249 4.092 4.340 0.001 0.000 0.212 89 L C 1.908 178.904 176.870 0.210 0.000 1.073 89 L CA 2.026 57.038 54.840 0.288 0.000 0.753 89 L CB -1.092 41.093 42.059 0.210 0.000 0.890 89 L HN 0.023 nan 8.230 nan 0.000 0.432 90 D N -0.907 119.550 120.400 0.095 0.000 2.117 90 D HA -0.140 4.500 4.640 0.001 0.000 0.198 90 D C 2.358 178.690 176.300 0.054 0.000 0.982 90 D CA 1.540 55.575 54.000 0.058 0.000 0.828 90 D CB -0.295 40.497 40.800 -0.013 0.000 0.967 90 D HN 0.306 nan 8.370 nan 0.000 0.464 91 V N -0.079 119.815 119.914 -0.033 0.000 2.343 91 V HA -0.219 3.902 4.120 0.001 0.000 0.247 91 V C 2.059 178.104 176.094 -0.083 0.000 1.051 91 V CA 1.436 63.646 62.300 -0.150 0.000 1.036 91 V CB -0.559 31.067 31.823 -0.327 0.000 0.654 91 V HN 0.285 nan 8.190 nan 0.000 0.451 92 W N -0.181 121.217 121.300 0.163 0.000 2.518 92 W HA -0.074 4.587 4.660 0.002 0.000 0.273 92 W C 2.565 179.162 176.519 0.130 0.000 1.247 92 W CA 1.151 58.589 57.345 0.156 0.000 1.288 92 W CB -0.518 29.040 29.460 0.163 0.000 1.107 92 W HN 0.105 nan 8.180 nan 0.000 0.586 93 T N -0.462 114.281 114.554 0.315 0.000 2.777 93 T HA -0.284 4.066 4.350 0.001 0.000 0.266 93 T C 1.347 176.150 174.700 0.172 0.000 1.040 93 T CA 1.474 63.701 62.100 0.211 0.000 1.141 93 T CB -0.744 68.222 68.868 0.163 0.000 0.868 93 T HN 0.191 nan 8.240 nan 0.000 0.444 94 Y N 2.830 123.161 120.300 0.051 0.000 2.097 94 Y HA -0.251 4.300 4.550 0.001 0.000 0.282 94 Y C 2.285 178.196 175.900 0.019 0.000 1.152 94 Y CA 1.575 59.681 58.100 0.010 0.000 1.136 94 Y CB -0.454 37.982 38.460 -0.039 0.000 0.975 94 Y HN 0.094 nan 8.280 nan 0.000 0.498 95 N N 0.484 119.291 118.700 0.178 0.000 2.069 95 N HA -0.222 4.519 4.740 0.001 0.000 0.191 95 N C 1.940 177.486 175.510 0.059 0.000 1.031 95 N CA 1.666 54.779 53.050 0.106 0.000 0.852 95 N CB -0.890 37.689 38.487 0.154 0.000 1.018 95 N HN 0.566 nan 8.380 nan 0.000 0.423 96 A N 1.204 124.098 122.820 0.123 0.000 1.855 96 A HA -0.123 4.197 4.320 0.001 0.000 0.215 96 A C 2.126 179.710 177.584 0.000 0.000 1.191 96 A CA 1.457 53.545 52.037 0.085 0.000 0.613 96 A CB -0.581 18.491 19.000 0.119 0.000 0.829 96 A HN 0.341 nan 8.150 nan 0.000 0.442 97 E N -0.745 119.435 120.200 -0.034 0.000 2.051 97 E HA -0.176 4.175 4.350 0.001 0.000 0.192 97 E C 1.973 178.490 176.600 -0.139 0.000 0.991 97 E CA 1.172 57.529 56.400 -0.071 0.000 0.799 97 E CB -0.273 29.389 29.700 -0.062 0.000 0.748 97 E HN 0.447 nan 8.360 nan 0.000 0.449 98 L N 1.147 122.204 121.223 -0.278 0.000 2.042 98 L HA -0.168 4.173 4.340 0.001 0.000 0.210 98 L C 2.205 178.978 176.870 -0.162 0.000 1.076 98 L CA 1.326 55.977 54.840 -0.315 0.000 0.749 98 L CB -0.502 41.196 42.059 -0.603 0.000 0.893 98 L HN 0.148 nan 8.230 nan 0.000 0.432 99 L N -1.281 119.873 121.223 -0.115 0.000 2.046 99 L HA -0.134 4.206 4.340 0.001 0.000 0.208 99 L C 2.369 179.215 176.870 -0.040 0.000 1.077 99 L CA 1.781 56.590 54.840 -0.052 0.000 0.747 99 L CB -0.780 41.274 42.059 -0.009 0.000 0.896 99 L HN 0.117 nan 8.230 nan 0.000 0.432 100 V N -0.466 119.425 119.914 -0.037 0.000 2.427 100 V HA -0.271 3.850 4.120 0.001 0.000 0.248 100 V C 2.549 178.626 176.094 -0.028 0.000 1.051 100 V CA 1.776 64.062 62.300 -0.024 0.000 1.048 100 V CB -0.473 31.341 31.823 -0.014 0.000 0.666 100 V HN 0.420 nan 8.190 nan 0.000 0.456 101 L N -1.253 119.943 121.223 -0.044 0.000 2.005 101 L HA -0.211 4.130 4.340 0.001 0.000 0.207 101 L C 2.570 179.421 176.870 -0.032 0.000 1.072 101 L CA 1.853 56.670 54.840 -0.039 0.000 0.744 101 L CB -0.534 41.493 42.059 -0.053 0.000 0.895 101 L HN 0.267 nan 8.230 nan 0.000 0.433 102 M N -0.741 118.835 119.600 -0.041 0.000 2.108 102 M HA -0.201 4.279 4.480 0.001 0.000 0.261 102 M C 2.290 178.577 176.300 -0.022 0.000 1.066 102 M CA 1.568 56.850 55.300 -0.030 0.000 1.107 102 M CB -0.294 32.285 32.600 -0.035 0.000 1.356 102 M HN 0.182 nan 8.290 nan 0.000 0.406 103 E N 0.140 120.324 120.200 -0.026 0.000 2.107 103 E HA -0.094 4.257 4.350 0.001 0.000 0.191 103 E C 1.642 178.231 176.600 -0.018 0.000 0.982 103 E CA 0.848 57.231 56.400 -0.029 0.000 0.809 103 E CB -0.594 29.085 29.700 -0.036 0.000 0.756 103 E HN 0.473 nan 8.360 nan 0.000 0.459 104 N N 1.351 120.045 118.700 -0.010 0.000 2.061 104 N HA -0.205 4.536 4.740 0.001 0.000 0.193 104 N C 1.796 177.315 175.510 0.014 0.000 1.030 104 N CA 1.364 54.417 53.050 0.004 0.000 0.856 104 N CB -0.370 38.119 38.487 0.002 0.000 1.023 104 N HN 0.240 nan 8.380 nan 0.000 0.424 105 E N 1.090 121.295 120.200 0.008 0.000 2.049 105 E HA -0.132 4.219 4.350 0.001 0.000 0.198 105 E C 1.858 178.481 176.600 0.038 0.000 1.007 105 E CA 1.448 57.858 56.400 0.018 0.000 0.809 105 E CB 0.008 29.712 29.700 0.007 0.000 0.749 105 E HN 0.303 nan 8.360 nan 0.000 0.450 106 R N -0.753 119.764 120.500 0.028 0.000 2.148 106 R HA -0.015 4.325 4.340 0.001 0.000 0.223 106 R C 2.424 178.758 176.300 0.057 0.000 1.088 106 R CA 1.473 57.599 56.100 0.043 0.000 0.985 106 R CB -0.272 30.031 30.300 0.005 0.000 0.880 106 R HN 0.193 nan 8.270 nan 0.000 0.451 107 T N 1.650 116.222 114.554 0.030 0.000 2.737 107 T HA -0.050 4.300 4.350 0.001 0.000 0.265 107 T C 1.850 176.633 174.700 0.138 0.000 1.038 107 T CA 0.994 63.120 62.100 0.043 0.000 1.144 107 T CB -0.080 68.807 68.868 0.032 0.000 0.866 107 T HN 0.122 nan 8.240 nan 0.000 0.434 108 L N 0.853 122.152 121.223 0.126 0.000 2.083 108 L HA -0.106 4.234 4.340 0.001 0.000 0.209 108 L C 2.382 179.334 176.870 0.136 0.000 1.083 108 L CA 1.146 56.066 54.840 0.134 0.000 0.752 108 L CB -0.594 41.505 42.059 0.066 0.000 0.899 108 L HN 0.174 nan 8.230 nan 0.000 0.433 109 D N -0.352 120.139 120.400 0.150 0.000 2.183 109 D HA -0.173 4.467 4.640 0.001 0.000 0.203 109 D C 1.875 178.279 176.300 0.174 0.000 0.969 109 D CA 0.909 55.048 54.000 0.233 0.000 0.842 109 D CB -0.089 40.883 40.800 0.288 0.000 0.957 109 D HN 0.191 nan 8.370 nan 0.000 0.484 110 F N 1.742 121.648 119.950 -0.073 0.000 2.102 110 F HA -0.204 4.323 4.527 0.000 0.000 0.298 110 F C 2.343 177.977 175.800 -0.276 0.000 1.105 110 F CA 1.561 59.428 58.000 -0.221 0.000 1.239 110 F CB -0.313 38.528 39.000 -0.265 0.000 0.991 110 F HN 0.037 nan 8.300 nan 0.000 0.474 111 H N -0.556 118.378 119.070 -0.227 0.000 2.353 111 H HA -0.157 4.400 4.556 0.000 0.000 0.300 111 H C 1.940 177.048 175.328 -0.366 0.000 1.090 111 H CA 1.745 57.603 56.048 -0.315 0.000 1.327 111 H CB -0.688 28.968 29.762 -0.177 0.000 1.383 111 H HN 0.315 nan 8.280 nan 0.000 0.508 112 D N 0.194 120.536 120.400 -0.096 0.000 2.104 112 D HA -0.143 4.498 4.640 0.001 0.000 0.194 112 D C 2.454 178.603 176.300 -0.251 0.000 0.994 112 D CA 1.513 55.455 54.000 -0.098 0.000 0.830 112 D CB -0.184 40.676 40.800 0.100 0.000 0.959 112 D HN 0.171 nan 8.370 nan 0.000 0.452 113 S N -0.445 114.932 115.700 -0.539 0.000 2.370 113 S HA -0.191 4.279 4.470 0.001 0.000 0.226 113 S C 1.795 176.032 174.600 -0.604 0.000 1.033 113 S CA 1.534 59.174 58.200 -0.934 0.000 1.011 113 S CB -0.355 62.055 63.200 -1.316 0.000 0.852 113 S HN 0.238 nan 8.310 nan 0.000 0.457 114 N N 0.933 119.221 118.700 -0.687 0.000 2.188 114 N HA -0.037 4.703 4.740 0.001 0.000 0.184 114 N C 1.777 176.863 175.510 -0.706 0.000 1.018 114 N CA 1.378 53.981 53.050 -0.745 0.000 0.858 114 N CB -0.838 37.030 38.487 -1.033 0.000 0.989 114 N HN 0.318 nan 8.380 nan 0.000 0.426 115 V N 1.585 121.086 119.914 -0.688 0.000 2.307 115 V HA -0.169 3.951 4.120 0.001 0.000 0.245 115 V C 2.471 178.459 176.094 -0.177 0.000 1.045 115 V CA 1.372 63.408 62.300 -0.439 0.000 1.024 115 V CB -0.432 31.177 31.823 -0.358 0.000 0.651 115 V HN 0.322 nan 8.190 nan 0.000 0.449 116 K N 0.268 120.589 120.400 -0.132 0.000 2.032 116 K HA -0.232 4.089 4.320 0.001 0.000 0.209 116 K C 2.029 178.691 176.600 0.104 0.000 1.048 116 K CA 1.904 58.239 56.287 0.081 0.000 0.927 116 K CB -0.223 32.346 32.500 0.115 0.000 0.712 116 K HN 0.423 nan 8.250 nan 0.000 0.441 117 N N 1.315 119.986 118.700 -0.049 0.000 2.166 117 N HA -0.170 4.570 4.740 0.001 0.000 0.186 117 N C 1.710 177.230 175.510 0.016 0.000 1.019 117 N CA 0.767 53.800 53.050 -0.028 0.000 0.856 117 N CB -0.351 38.071 38.487 -0.109 0.000 0.993 117 N HN 0.154 nan 8.380 nan 0.000 0.426 118 L N 0.099 121.313 121.223 -0.016 0.000 2.017 118 L HA -0.128 4.213 4.340 0.001 0.000 0.208 118 L C 2.149 179.103 176.870 0.140 0.000 1.073 118 L CA 1.529 56.390 54.840 0.035 0.000 0.745 118 L CB -1.087 40.950 42.059 -0.036 0.000 0.894 118 L HN 0.154 nan 8.230 nan 0.000 0.432 119 Y N 0.478 120.833 120.300 0.091 0.000 2.114 119 Y HA -0.303 4.247 4.550 0.001 0.000 0.282 119 Y C 2.282 178.316 175.900 0.223 0.000 1.165 119 Y CA 2.300 60.539 58.100 0.232 0.000 1.148 119 Y CB -0.357 38.287 38.460 0.307 0.000 0.972 119 Y HN 0.332 nan 8.280 nan 0.000 0.504 120 D N -0.014 120.513 120.400 0.212 0.000 2.144 120 D HA -0.165 4.476 4.640 0.001 0.000 0.200 120 D C 2.093 178.386 176.300 -0.011 0.000 0.978 120 D CA 1.222 55.272 54.000 0.084 0.000 0.833 120 D CB -0.273 40.605 40.800 0.130 0.000 0.961 120 D HN 0.391 nan 8.370 nan 0.000 0.470 121 K N 0.768 121.175 120.400 0.013 0.000 2.032 121 K HA -0.130 4.190 4.320 0.001 0.000 0.209 121 K C 2.021 178.585 176.600 -0.059 0.000 1.048 121 K CA 0.988 57.273 56.287 -0.002 0.000 0.927 121 K CB -0.013 32.509 32.500 0.036 0.000 0.712 121 K HN -0.081 nan 8.250 nan 0.000 0.441 122 V N 1.350 121.211 119.914 -0.088 0.000 2.295 122 V HA -0.244 3.876 4.120 0.001 0.000 0.246 122 V C 2.567 178.360 176.094 -0.502 0.000 1.049 122 V CA 2.105 64.265 62.300 -0.234 0.000 1.024 122 V CB -0.634 31.092 31.823 -0.160 0.000 0.648 122 V HN 0.427 nan 8.190 nan 0.000 0.447 123 R N -0.161 120.015 120.500 -0.540 0.000 2.096 123 R HA -0.210 4.130 4.340 0.001 0.000 0.240 123 R C 2.240 178.378 176.300 -0.270 0.000 1.139 123 R CA 2.210 58.020 56.100 -0.483 0.000 0.952 123 R CB -0.278 29.892 30.300 -0.217 0.000 0.854 123 R HN 0.427 nan 8.270 nan 0.000 0.436 124 M N -0.120 119.381 119.600 -0.166 0.000 2.476 124 M HA -0.118 4.363 4.480 0.001 0.000 0.262 124 M C 2.266 178.505 176.300 -0.102 0.000 1.079 124 M CA 1.286 56.523 55.300 -0.104 0.000 1.104 124 M CB 0.046 32.612 32.600 -0.057 0.000 1.409 124 M HN 0.324 nan 8.290 nan 0.000 0.467 125 Q N 0.841 120.576 119.800 -0.109 0.000 2.165 125 Q HA -0.002 4.338 4.340 0.001 0.000 0.197 125 Q C 1.896 177.911 176.000 0.025 0.000 0.952 125 Q CA 0.762 56.556 55.803 -0.016 0.000 0.848 125 Q CB 0.236 28.992 28.738 0.029 0.000 0.931 125 Q HN 0.494 nan 8.270 nan 0.000 0.470 126 L N 0.042 121.137 121.223 -0.212 0.000 2.156 126 L HA -0.025 4.316 4.340 0.001 0.000 0.208 126 L C 1.063 177.949 176.870 0.028 0.000 1.095 126 L CA 0.524 55.208 54.840 -0.261 0.000 0.770 126 L CB -0.404 41.252 42.059 -0.671 0.000 0.914 126 L HN 0.234 nan 8.230 nan 0.000 0.439 127 R N 0.412 120.872 120.500 -0.068 0.000 3.726 127 R HA -0.273 4.067 4.340 0.001 0.000 0.510 127 R C 0.810 177.178 176.300 0.113 0.000 0.241 127 R CA 1.706 57.794 56.100 -0.020 0.000 1.592 127 R CB -1.294 28.887 30.300 -0.199 0.000 0.955 127 R HN 0.469 nan 8.270 nan 0.000 0.585 128 D N 0.587 121.126 120.400 0.232 0.000 2.319 128 D HA 0.011 4.652 4.640 0.001 0.000 0.230 128 D C 0.478 176.995 176.300 0.362 0.000 1.094 128 D CA 0.269 54.426 54.000 0.261 0.000 0.856 128 D CB -0.371 40.547 40.800 0.195 0.000 0.915 128 D HN 0.246 nan 8.370 nan 0.000 0.517 129 N N 0.122 119.071 118.700 0.414 0.000 2.521 129 N HA 0.018 4.759 4.740 0.001 0.000 0.188 129 N C 0.397 176.114 175.510 0.344 0.000 1.146 129 N CA 0.368 53.683 53.050 0.442 0.000 0.893 129 N CB 0.628 39.434 38.487 0.532 0.000 0.975 129 N HN 0.389 nan 8.380 nan 0.000 0.451 130 V N -3.513 116.492 119.914 0.152 0.000 3.130 130 V HA 0.524 4.644 4.120 0.001 0.000 0.310 130 V C -0.518 175.534 176.094 -0.071 0.000 1.158 130 V CA -1.248 60.943 62.300 -0.183 0.000 1.029 130 V CB 2.461 33.999 31.823 -0.475 0.000 1.057 130 V HN -0.266 nan 8.190 nan 0.000 0.436 131 K N 1.294 121.534 120.400 -0.266 0.000 2.183 131 K HA 0.426 4.747 4.320 0.001 0.000 0.274 131 K C -0.436 176.157 176.600 -0.011 0.000 1.009 131 K CA -0.345 55.885 56.287 -0.095 0.000 0.888 131 K CB 1.596 33.987 32.500 -0.182 0.000 1.078 131 K HN 0.786 nan 8.250 nan 0.000 0.459 132 E N 3.812 124.036 120.200 0.041 0.000 2.104 132 E HA 0.013 4.364 4.350 0.001 0.000 0.278 132 E C 0.664 177.219 176.600 -0.076 0.000 1.127 132 E CA -0.064 56.314 56.400 -0.037 0.000 0.897 132 E CB 0.483 30.198 29.700 0.026 0.000 1.043 132 E HN 0.454 nan 8.360 nan 0.000 0.410 133 L N 2.204 123.355 121.223 -0.121 0.000 2.313 133 L HA 0.035 4.375 4.340 0.001 0.000 0.214 133 L C 1.514 178.350 176.870 -0.057 0.000 1.119 133 L CA 0.742 55.540 54.840 -0.070 0.000 0.809 133 L CB -0.142 41.884 42.059 -0.054 0.000 0.933 133 L HN 0.874 nan 8.230 nan 0.000 0.449 134 G N 0.833 109.583 108.800 -0.083 0.000 2.176 134 G HA2 -0.267 3.693 3.960 0.001 0.000 0.232 134 G HA3 -0.267 3.693 3.960 0.001 0.000 0.232 134 G C 0.380 175.275 174.900 -0.007 0.000 0.986 134 G CA 0.406 45.459 45.100 -0.077 0.000 0.643 134 G HN 0.526 nan 8.290 nan 0.000 0.522 135 N N -0.091 118.619 118.700 0.016 0.000 2.197 135 N HA 0.443 5.184 4.740 0.001 0.000 0.228 135 N C 1.462 177.017 175.510 0.075 0.000 1.212 135 N CA 0.675 53.762 53.050 0.061 0.000 0.883 135 N CB 0.275 38.784 38.487 0.036 0.000 1.107 135 N HN 1.555 nan 8.380 nan 0.000 0.519 136 G N -0.576 108.282 108.800 0.098 0.000 2.194 136 G HA2 -0.244 3.717 3.960 0.001 0.000 0.236 136 G HA3 -0.244 3.717 3.960 0.001 0.000 0.236 136 G C -0.140 174.847 174.900 0.145 0.000 0.987 136 G CA 0.131 45.312 45.100 0.136 0.000 0.635 136 G HN 0.463 nan 8.290 nan 0.000 0.520 137 C N 0.537 119.827 119.300 -0.017 0.000 2.366 137 C HA 0.843 5.304 4.460 0.001 0.000 0.345 137 C C -0.073 174.698 174.990 -0.366 0.000 1.209 137 C CA -0.769 58.222 59.018 -0.044 0.000 2.050 137 C CB 0.344 28.125 27.740 0.068 0.000 2.359 137 C HN 0.291 nan 8.230 nan 0.000 0.527 138 F N 1.018 120.992 119.950 0.040 0.000 2.482 138 F HA 0.451 4.978 4.527 0.001 0.000 0.331 138 F C 0.260 175.942 175.800 -0.196 0.000 1.115 138 F CA -0.507 57.404 58.000 -0.148 0.000 0.955 138 F CB 0.986 39.789 39.000 -0.327 0.000 1.136 138 F HN 0.546 nan 8.300 nan 0.000 0.452 139 E N 3.388 123.540 120.200 -0.081 0.000 2.134 139 E HA 0.357 4.707 4.350 0.001 0.000 0.278 139 E C -1.303 175.114 176.600 -0.305 0.000 0.959 139 E CA -0.611 55.718 56.400 -0.119 0.000 0.783 139 E CB 0.870 30.494 29.700 -0.127 0.000 1.095 139 E HN 0.442 nan 8.360 nan 0.000 0.399 140 F N 2.901 122.713 119.950 -0.230 0.000 2.429 140 F HA 0.100 4.627 4.527 0.001 0.000 0.348 140 F C 0.583 176.205 175.800 -0.297 0.000 1.109 140 F CA -0.127 57.682 58.000 -0.318 0.000 1.232 140 F CB 0.507 39.238 39.000 -0.449 0.000 1.157 140 F HN 0.623 nan 8.300 nan 0.000 0.564 141 Y N 0.215 120.560 120.300 0.076 0.000 2.466 141 Y HA 0.070 4.621 4.550 0.001 0.000 0.272 141 Y C 0.179 176.185 175.900 0.177 0.000 1.169 141 Y CA -0.198 57.971 58.100 0.115 0.000 1.285 141 Y CB -0.855 37.683 38.460 0.129 0.000 1.078 141 Y HN 0.507 nan 8.280 nan 0.000 0.523 142 H N -3.085 116.162 119.070 0.294 0.000 2.851 142 H HA 0.486 5.042 4.556 0.001 0.000 0.372 142 H C -0.832 174.540 175.328 0.073 0.000 1.158 142 H CA -1.633 54.525 56.048 0.184 0.000 1.159 142 H CB 0.842 30.724 29.762 0.199 0.000 1.757 142 H HN -0.246 nan 8.280 nan 0.000 0.546 143 K N 1.437 121.919 120.400 0.137 0.000 2.451 143 K HA 0.190 4.511 4.320 0.001 0.000 0.280 143 K C -0.851 175.714 176.600 -0.058 0.000 1.020 143 K CA -0.038 56.250 56.287 0.001 0.000 1.008 143 K CB 0.490 33.013 32.500 0.038 0.000 0.917 143 K HN 0.612 nan 8.250 nan 0.000 0.478 144 c N 5.582 123.997 118.600 -0.309 0.000 2.521 144 c HA 0.161 4.731 4.570 0.001 0.000 0.291 144 c C -0.191 173.717 174.090 -0.304 0.000 1.074 144 c CA -0.994 55.060 56.329 -0.459 0.000 1.495 144 c CB -1.159 40.614 42.510 -1.228 0.000 1.862 144 c HN 0.915 nan 8.230 nan 0.000 0.418 145 D N 2.701 123.009 120.400 -0.154 0.000 2.380 145 D HA 0.083 4.724 4.640 0.001 0.000 0.254 145 D C 0.891 177.107 176.300 -0.141 0.000 1.288 145 D CA -0.015 53.920 54.000 -0.108 0.000 1.008 145 D CB 0.610 41.383 40.800 -0.046 0.000 1.099 145 D HN 0.396 nan 8.370 nan 0.000 0.537 146 D N -0.788 119.540 120.400 -0.120 0.000 2.149 146 D HA -0.137 4.504 4.640 0.001 0.000 0.198 146 D C 1.718 177.929 176.300 -0.149 0.000 0.990 146 D CA 1.012 54.911 54.000 -0.168 0.000 0.839 146 D CB 0.021 40.748 40.800 -0.121 0.000 0.948 146 D HN 0.430 nan 8.370 nan 0.000 0.460 147 E N 0.136 120.284 120.200 -0.086 0.000 2.106 147 E HA -0.113 4.237 4.350 0.001 0.000 0.192 147 E C 2.298 178.876 176.600 -0.038 0.000 0.984 147 E CA 0.229 56.596 56.400 -0.054 0.000 0.806 147 E CB -0.661 29.026 29.700 -0.021 0.000 0.750 147 E HN 0.305 nan 8.360 nan 0.000 0.458 148 c N 1.097 119.674 118.600 -0.038 0.000 2.436 148 c HA -0.132 4.438 4.570 0.001 0.000 0.277 148 c C 2.637 176.687 174.090 -0.066 0.000 1.241 148 c CA 0.709 57.030 56.329 -0.014 0.000 1.721 148 c CB -0.827 41.628 42.510 -0.091 0.000 2.043 148 c HN 0.325 nan 8.230 nan 0.000 0.472 149 M N 1.529 121.016 119.600 -0.189 0.000 2.106 149 M HA -0.122 4.358 4.480 0.001 0.000 0.259 149 M C 1.770 177.945 176.300 -0.209 0.000 1.068 149 M CA 1.689 56.845 55.300 -0.240 0.000 1.100 149 M CB -1.757 30.612 32.600 -0.384 0.000 1.351 149 M HN 0.526 nan 8.290 nan 0.000 0.404 150 N N 0.596 119.192 118.700 -0.173 0.000 2.166 150 N HA -0.107 4.634 4.740 0.001 0.000 0.186 150 N C 1.854 177.320 175.510 -0.073 0.000 1.019 150 N CA 1.820 54.789 53.050 -0.134 0.000 0.856 150 N CB -0.527 37.901 38.487 -0.097 0.000 0.993 150 N HN 0.493 nan 8.380 nan 0.000 0.426 151 S N 0.123 115.817 115.700 -0.010 0.000 2.383 151 S HA -0.056 4.414 4.470 0.001 0.000 0.227 151 S C 2.139 176.793 174.600 0.090 0.000 1.026 151 S CA 0.962 59.198 58.200 0.061 0.000 0.981 151 S CB -0.693 62.578 63.200 0.119 0.000 0.818 151 S HN 0.033 nan 8.310 nan 0.000 0.472 152 V N 2.496 122.451 119.914 0.069 0.000 2.295 152 V HA -0.153 3.967 4.120 0.001 0.000 0.246 152 V C 2.655 178.688 176.094 -0.101 0.000 1.049 152 V CA 2.122 64.426 62.300 0.006 0.000 1.024 152 V CB -0.698 31.089 31.823 -0.059 0.000 0.648 152 V HN 0.534 nan 8.190 nan 0.000 0.447 153 K N 1.225 121.466 120.400 -0.265 0.000 2.288 153 K HA -0.093 4.227 4.320 0.001 0.000 0.201 153 K C 1.434 177.981 176.600 -0.089 0.000 1.048 153 K CA 1.336 57.340 56.287 -0.472 0.000 0.956 153 K CB -0.241 31.862 32.500 -0.661 0.000 0.746 153 K HN 0.665 nan 8.250 nan 0.000 0.461 154 N N -0.525 118.160 118.700 -0.025 0.000 2.203 154 N HA 0.035 4.775 4.740 0.001 0.000 0.207 154 N C 0.714 176.263 175.510 0.065 0.000 1.130 154 N CA 0.601 53.676 53.050 0.041 0.000 0.861 154 N CB 0.805 39.309 38.487 0.029 0.000 1.005 154 N HN 0.152 nan 8.380 nan 0.000 0.507 155 G N -0.065 108.779 108.800 0.073 0.000 2.136 155 G HA2 -0.275 3.685 3.960 0.001 0.000 0.242 155 G HA3 -0.275 3.685 3.960 0.001 0.000 0.242 155 G C 0.355 175.313 174.900 0.097 0.000 0.989 155 G CA 0.663 45.817 45.100 0.089 0.000 0.682 155 G HN 0.774 nan 8.290 nan 0.000 0.522 156 T N -2.725 111.891 114.554 0.104 0.000 3.293 156 T HA 0.478 4.829 4.350 0.001 0.000 0.276 156 T C 0.311 175.093 174.700 0.137 0.000 1.003 156 T CA -0.347 61.810 62.100 0.096 0.000 0.916 156 T CB 0.179 69.082 68.868 0.059 0.000 1.134 156 T HN 0.755 nan 8.240 nan 0.000 0.530 157 Y N 2.294 122.633 120.300 0.065 0.000 2.511 157 Y HA 0.361 4.912 4.550 0.001 0.000 0.332 157 Y C 0.009 175.997 175.900 0.147 0.000 1.177 157 Y CA -0.511 57.656 58.100 0.112 0.000 1.422 157 Y CB 0.655 39.182 38.460 0.112 0.000 1.271 157 Y HN 0.173 nan 8.280 nan 0.000 0.550 158 D N 5.886 126.004 120.400 -0.470 0.000 2.499 158 D HA -0.010 4.631 4.640 0.001 0.000 0.225 158 D C 0.418 176.450 176.300 -0.446 0.000 1.124 158 D CA -0.140 53.671 54.000 -0.316 0.000 0.938 158 D CB -0.157 40.508 40.800 -0.225 0.000 1.014 158 D HN 0.758 nan 8.370 nan 0.000 0.517 159 Y N 5.072 125.199 120.300 -0.289 0.000 2.097 159 Y HA -0.103 4.447 4.550 0.001 0.000 0.282 159 Y C -1.095 174.780 175.900 -0.041 0.000 1.152 159 Y CA 1.703 59.783 58.100 -0.035 0.000 1.136 159 Y CB -0.985 37.561 38.460 0.143 0.000 0.975 159 Y HN 0.316 nan 8.280 nan 0.000 0.498 160 P HA -0.242 nan 4.420 nan 0.000 0.216 160 P C 1.257 178.405 177.300 -0.254 0.000 1.150 160 P CA 2.486 65.516 63.100 -0.117 0.000 0.843 160 P CB -0.190 31.496 31.700 -0.022 0.000 0.787 161 K N -1.241 118.960 120.400 -0.331 0.000 2.103 161 K HA -0.185 4.135 4.320 0.001 0.000 0.207 161 K C 1.058 177.235 176.600 -0.705 0.000 1.048 161 K CA 1.572 57.532 56.287 -0.546 0.000 0.930 161 K CB -0.293 31.767 32.500 -0.732 0.000 0.716 161 K HN 0.183 nan 8.250 nan 0.000 0.444 162 Y N -0.080 119.986 120.300 -0.390 0.000 2.467 162 Y HA 0.144 4.694 4.550 0.001 0.000 0.250 162 Y C 1.755 177.464 175.900 -0.319 0.000 1.155 162 Y CA -0.097 57.754 58.100 -0.416 0.000 1.249 162 Y CB 0.358 38.372 38.460 -0.743 0.000 1.146 162 Y HN 0.222 nan 8.280 nan 0.000 0.524 163 E N 1.474 121.490 120.200 -0.306 0.000 2.058 163 E HA -0.241 4.109 4.350 0.001 0.000 0.194 163 E C 1.294 177.797 176.600 -0.161 0.000 0.997 163 E CA 2.011 58.180 56.400 -0.386 0.000 0.801 163 E CB 0.117 29.521 29.700 -0.493 0.000 0.746 163 E HN 0.593 nan 8.360 nan 0.000 0.450 164 E N 0.541 120.667 120.200 -0.124 0.000 2.017 164 E HA -0.234 4.116 4.350 0.001 0.000 0.193 164 E C 2.201 178.786 176.600 -0.025 0.000 0.997 164 E CA 1.331 57.691 56.400 -0.067 0.000 0.804 164 E CB -0.200 29.457 29.700 -0.071 0.000 0.757 164 E HN 0.374 nan 8.360 nan 0.000 0.448 165 E N 0.740 120.937 120.200 -0.005 0.000 2.085 165 E HA -0.197 4.153 4.350 0.001 0.000 0.194 165 E C 2.017 178.681 176.600 0.107 0.000 0.994 165 E CA 1.473 57.908 56.400 0.059 0.000 0.801 165 E CB 0.092 29.851 29.700 0.098 0.000 0.743 165 E HN 0.050 nan 8.360 nan 0.000 0.453 166 S N 1.060 116.840 115.700 0.134 0.000 2.355 166 S HA -0.192 4.279 4.470 0.001 0.000 0.222 166 S C 1.800 176.408 174.600 0.013 0.000 1.031 166 S CA 1.744 60.059 58.200 0.193 0.000 0.993 166 S CB -0.265 63.111 63.200 0.293 0.000 0.859 166 S HN 0.357 nan 8.310 nan 0.000 0.453 167 K N 2.096 122.480 120.400 -0.025 0.000 2.147 167 K HA 0.035 4.356 4.320 0.001 0.000 0.205 167 K C 1.732 178.290 176.600 -0.071 0.000 1.049 167 K CA 1.184 57.425 56.287 -0.076 0.000 0.936 167 K CB -0.790 31.686 32.500 -0.040 0.000 0.722 167 K HN 0.275 nan 8.250 nan 0.000 0.446 168 L N 0.861 122.067 121.223 -0.028 0.000 2.056 168 L HA -0.123 4.218 4.340 0.001 0.000 0.207 168 L C 1.825 178.689 176.870 -0.010 0.000 1.078 168 L CA 1.216 56.047 54.840 -0.013 0.000 0.749 168 L CB -0.635 41.428 42.059 0.006 0.000 0.901 168 L HN 0.305 nan 8.230 nan 0.000 0.433 169 N N -0.018 118.688 118.700 0.011 0.000 2.270 169 N HA -0.146 4.594 4.740 0.001 0.000 0.181 169 N C 1.879 177.386 175.510 -0.005 0.000 1.016 169 N CA 0.860 53.942 53.050 0.053 0.000 0.870 169 N CB -0.238 38.343 38.487 0.156 0.000 0.979 169 N HN 0.278 nan 8.380 nan 0.000 0.431 170 R N 0.647 121.006 120.500 -0.235 0.000 2.115 170 R HA 0.062 4.403 4.340 0.001 0.000 0.230 170 R C 0.882 177.073 176.300 -0.182 0.000 1.111 170 R CA 1.070 56.871 56.100 -0.498 0.000 0.976 170 R CB 0.180 29.932 30.300 -0.914 0.000 0.870 170 R HN 0.148 nan 8.270 nan 0.000 0.445 171 N N 0.633 119.267 118.700 -0.111 0.000 2.432 171 N HA -0.064 4.677 4.740 0.001 0.000 0.174 171 N C -0.049 175.452 175.510 -0.015 0.000 1.037 171 N CA 0.521 53.540 53.050 -0.053 0.000 0.892 171 N CB -0.000 38.459 38.487 -0.047 0.000 1.049 171 N HN 0.437 nan 8.380 nan 0.000 0.442 172 E N 0.000 120.198 120.200 -0.004 0.000 2.725 172 E HA 0.000 4.351 4.350 0.001 0.000 0.291 172 E CA 0.000 56.407 56.400 0.012 0.000 0.976 172 E CB 0.000 29.713 29.700 0.022 0.000 0.812 172 E HN 0.000 nan 8.360 nan 0.000 0.440