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 3ku5_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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.865 174.900 -0.058 0.000 0.946 1 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 2 L N -0.703 120.461 121.223 -0.097 0.000 2.127 2 L HA 0.227 4.568 4.340 0.000 0.000 0.211 2 L C 2.091 178.630 176.870 -0.553 0.000 1.089 2 L CA 1.870 56.502 54.840 -0.347 0.000 0.757 2 L CB -0.623 41.156 42.059 -0.467 0.000 0.899 2 L HN 0.497 nan 8.230 nan 0.000 0.434 3 F N -1.367 118.573 119.950 -0.017 0.000 2.695 3 F HA 0.358 4.885 4.527 0.001 0.000 0.303 3 F C 1.855 177.665 175.800 0.016 0.000 1.091 3 F CA 0.443 58.440 58.000 -0.005 0.000 1.300 3 F CB -0.167 38.819 39.000 -0.022 0.000 1.071 3 F HN 0.100 nan 8.300 nan 0.000 0.578 4 G N 0.366 109.220 108.800 0.089 0.000 2.162 4 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 4 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 4 G C 1.121 176.046 174.900 0.042 0.000 0.976 4 G CA 0.521 45.668 45.100 0.078 0.000 0.655 4 G HN 0.561 nan 8.290 nan 0.000 0.533 5 A N -0.295 122.462 122.820 -0.105 0.000 1.884 5 A HA 0.654 4.975 4.320 0.000 0.000 0.212 5 A C 1.224 178.503 177.584 -0.509 0.000 1.265 5 A CA 0.799 52.495 52.037 -0.568 0.000 0.626 5 A CB 0.009 18.738 19.000 -0.452 0.000 0.943 5 A HN 0.723 nan 8.150 nan 0.000 0.466 6 I N 0.582 120.973 120.570 -0.298 0.000 2.668 6 I HA 0.204 4.375 4.170 0.000 0.000 0.285 6 I C 1.266 177.268 176.117 -0.193 0.000 1.168 6 I CA 0.640 61.793 61.300 -0.246 0.000 1.424 6 I CB 0.633 38.535 38.000 -0.164 0.000 1.377 6 I HN 0.596 nan 8.210 nan 0.000 0.560 7 A N 4.489 127.190 122.820 -0.197 0.000 2.748 7 A HA -0.173 4.147 4.320 0.000 0.000 0.297 7 A C 0.859 178.364 177.584 -0.132 0.000 1.508 7 A CA 1.121 53.071 52.037 -0.145 0.000 0.799 7 A CB -2.009 16.930 19.000 -0.101 0.000 1.011 7 A HN 1.061 nan 8.150 nan 0.000 0.500 8 G N -1.157 107.529 108.800 -0.190 0.000 3.244 8 G HA2 0.508 4.468 3.960 0.000 0.000 0.197 8 G HA3 0.508 4.468 3.960 0.000 0.000 0.197 8 G C 0.669 175.494 174.900 -0.124 0.000 1.531 8 G CA 0.222 45.244 45.100 -0.131 0.000 0.747 8 G HN 1.096 nan 8.290 nan 0.000 0.763 9 F N 0.615 120.479 119.950 -0.143 0.000 2.293 9 F HA 0.396 4.924 4.527 0.001 0.000 0.300 9 F C 0.967 176.653 175.800 -0.189 0.000 1.086 9 F CA 0.074 57.973 58.000 -0.168 0.000 1.375 9 F CB -0.316 38.559 39.000 -0.209 0.000 1.045 9 F HN -0.107 nan 8.300 nan 0.000 0.516 10 I N 2.131 122.212 120.570 -0.815 0.000 2.269 10 I HA 0.095 4.265 4.170 0.000 0.000 0.293 10 I C 0.793 176.700 176.117 -0.350 0.000 1.106 10 I CA -0.002 60.967 61.300 -0.551 0.000 1.248 10 I CB 0.754 38.324 38.000 -0.716 0.000 1.444 10 I HN 0.219 nan 8.210 nan 0.000 0.497 11 E N 3.914 123.995 120.200 -0.198 0.000 2.204 11 E HA 0.000 4.351 4.350 0.000 0.000 0.194 11 E C 1.056 177.577 176.600 -0.132 0.000 0.989 11 E CA 0.392 56.712 56.400 -0.134 0.000 0.824 11 E CB 0.258 29.917 29.700 -0.068 0.000 0.756 11 E HN 0.802 nan 8.360 nan 0.000 0.477 12 G N -0.534 108.177 108.800 -0.149 0.000 2.708 12 G HA2 0.526 4.486 3.960 0.000 0.000 0.289 12 G HA3 0.526 4.486 3.960 0.000 0.000 0.289 12 G C -0.640 174.130 174.900 -0.218 0.000 1.416 12 G CA -0.393 44.629 45.100 -0.131 0.000 0.829 12 G HN 0.139 nan 8.290 nan 0.000 0.480 13 G N -1.538 107.163 108.800 -0.164 0.000 2.522 13 G HA2 0.499 4.459 3.960 0.000 0.000 0.304 13 G HA3 0.499 4.459 3.960 0.000 0.000 0.304 13 G C -1.136 173.754 174.900 -0.017 0.000 1.210 13 G CA -0.555 44.421 45.100 -0.206 0.000 0.960 13 G HN 0.389 nan 8.290 nan 0.000 0.497 14 W N 0.801 122.071 121.300 -0.050 0.000 2.296 14 W HA 0.376 5.035 4.660 -0.001 0.000 0.316 14 W C 0.919 177.322 176.519 -0.194 0.000 1.022 14 W CA -1.040 56.233 57.345 -0.120 0.000 1.324 14 W CB 1.175 30.570 29.460 -0.108 0.000 1.227 14 W HN 0.528 nan 8.180 nan 0.000 0.409 15 Q N 1.541 121.359 119.800 0.030 0.000 2.170 15 Q HA -0.088 4.252 4.340 0.000 0.000 0.203 15 Q C 1.961 177.862 176.000 -0.164 0.000 0.976 15 Q CA 1.529 57.303 55.803 -0.048 0.000 0.858 15 Q CB -0.348 28.370 28.738 -0.034 0.000 0.907 15 Q HN 0.737 nan 8.270 nan 0.000 0.433 16 G N 0.200 108.758 108.800 -0.405 0.000 2.679 16 G HA2 -0.043 3.917 3.960 0.000 0.000 0.212 16 G HA3 -0.043 3.917 3.960 0.000 0.000 0.212 16 G C 0.676 175.145 174.900 -0.719 0.000 1.137 16 G CA -0.217 44.465 45.100 -0.697 0.000 0.787 16 G HN 0.204 nan 8.290 nan 0.000 0.534 17 M N 2.151 121.496 119.600 -0.425 0.000 2.208 17 M HA 0.299 4.779 4.480 0.000 0.000 0.352 17 M C 1.001 177.300 176.300 -0.003 0.000 1.137 17 M CA -0.508 54.753 55.300 -0.064 0.000 1.091 17 M CB 1.188 33.932 32.600 0.241 0.000 1.309 17 M HN -0.023 nan 8.290 nan 0.000 0.408 18 V N 0.428 120.329 119.914 -0.021 0.000 3.608 18 V HA 0.107 4.227 4.120 0.000 0.000 0.269 18 V C 1.072 177.143 176.094 -0.039 0.000 1.245 18 V CA 1.023 63.306 62.300 -0.028 0.000 1.138 18 V CB -0.405 31.398 31.823 -0.034 0.000 0.841 18 V HN 0.833 nan 8.190 nan 0.000 0.451 19 D N 0.261 120.647 120.400 -0.023 0.000 2.363 19 D HA 0.386 5.026 4.640 0.000 0.000 0.214 19 D C 0.713 176.953 176.300 -0.100 0.000 1.093 19 D CA 0.847 54.813 54.000 -0.057 0.000 0.837 19 D CB 1.085 41.872 40.800 -0.021 0.000 0.948 19 D HN 0.609 nan 8.370 nan 0.000 0.507 20 G N -0.729 108.011 108.800 -0.101 0.000 2.523 20 G HA2 0.200 4.160 3.960 0.000 0.000 0.291 20 G HA3 0.200 4.160 3.960 0.000 0.000 0.291 20 G C -0.710 174.122 174.900 -0.114 0.000 1.450 20 G CA -0.733 44.265 45.100 -0.169 0.000 0.790 20 G HN -0.070 nan 8.290 nan 0.000 0.496 21 W N -0.370 120.730 121.300 -0.333 0.000 2.453 21 W HA 0.262 4.923 4.660 0.002 0.000 0.289 21 W C 0.050 176.294 176.519 -0.458 0.000 1.215 21 W CA 0.653 57.677 57.345 -0.535 0.000 1.297 21 W CB -0.300 28.590 29.460 -0.949 0.000 1.113 21 W HN 0.395 nan 8.180 nan 0.000 0.551 22 Y N -1.089 119.326 120.300 0.193 0.000 2.545 22 Y HA 0.744 5.295 4.550 0.002 0.000 0.348 22 Y C 0.718 176.630 175.900 0.018 0.000 1.002 22 Y CA -1.300 56.826 58.100 0.044 0.000 1.039 22 Y CB 1.116 39.577 38.460 0.001 0.000 1.271 22 Y HN -0.091 nan 8.280 nan 0.000 0.467 23 G N -0.115 108.742 108.800 0.094 0.000 2.441 23 G HA2 0.372 4.332 3.960 0.000 0.000 0.225 23 G HA3 0.372 4.332 3.960 0.000 0.000 0.225 23 G C -2.368 172.491 174.900 -0.067 0.000 1.200 23 G CA -0.910 44.139 45.100 -0.086 0.000 0.947 23 G HN 0.407 nan 8.290 nan 0.000 0.484 24 Y N -0.034 120.592 120.300 0.543 0.000 2.524 24 Y HA 0.770 5.320 4.550 -0.000 0.000 0.344 24 Y C -0.087 176.032 175.900 0.366 0.000 1.012 24 Y CA -0.906 57.501 58.100 0.511 0.000 1.068 24 Y CB 2.320 40.965 38.460 0.307 0.000 1.249 24 Y HN 0.626 nan 8.280 nan 0.000 0.468 25 H N 3.196 122.394 119.070 0.213 0.000 2.744 25 H HA 0.249 4.805 4.556 -0.000 0.000 0.339 25 H C -1.321 173.986 175.328 -0.036 0.000 1.004 25 H CA -0.605 55.264 56.048 -0.299 0.000 1.257 25 H CB 1.137 30.291 29.762 -1.014 0.000 1.552 25 H HN 0.982 nan 8.280 nan 0.000 0.522 26 H N 2.218 121.012 119.070 -0.460 0.000 2.616 26 H HA 0.539 5.095 4.556 -0.000 0.000 0.353 26 H C -1.291 173.840 175.328 -0.327 0.000 1.170 26 H CA -0.796 55.117 56.048 -0.226 0.000 1.212 26 H CB 2.149 31.814 29.762 -0.163 0.000 1.653 26 H HN 0.403 nan 8.280 nan 0.000 0.537 27 S N 1.964 117.564 115.700 -0.166 0.000 2.668 27 S HA 0.369 4.839 4.470 0.000 0.000 0.277 27 S C -1.249 173.327 174.600 -0.040 0.000 1.170 27 S CA -0.744 57.348 58.200 -0.180 0.000 0.994 27 S CB 0.283 63.439 63.200 -0.074 0.000 1.051 27 S HN 0.966 nan 8.310 nan 0.000 0.484 28 N N 2.593 121.272 118.700 -0.036 0.000 3.418 28 N HA 0.453 5.193 4.740 0.000 0.000 0.316 28 N C -0.150 175.346 175.510 -0.023 0.000 1.601 28 N CA -0.595 52.440 53.050 -0.024 0.000 0.805 28 N CB -0.214 38.255 38.487 -0.030 0.000 1.873 28 N HN 0.237 nan 8.380 nan 0.000 0.615 29 D N -0.495 119.894 120.400 -0.019 0.000 2.178 29 D HA -0.068 4.572 4.640 0.000 0.000 0.202 29 D C 1.174 177.468 176.300 -0.010 0.000 0.974 29 D CA 1.373 55.366 54.000 -0.012 0.000 0.841 29 D CB 0.001 40.798 40.800 -0.005 0.000 0.953 29 D HN 0.561 nan 8.370 nan 0.000 0.478 30 Q N -0.539 119.258 119.800 -0.005 0.000 2.378 30 Q HA 0.279 4.619 4.340 0.000 0.000 0.205 30 Q C 1.006 177.007 176.000 0.002 0.000 0.954 30 Q CA 0.639 56.442 55.803 0.001 0.000 0.901 30 Q CB 0.715 29.455 28.738 0.003 0.000 0.981 30 Q HN 0.221 nan 8.270 nan 0.000 0.483 31 G N 0.175 108.969 108.800 -0.010 0.000 2.302 31 G HA2 0.094 4.054 3.960 0.000 0.000 0.264 31 G HA3 0.094 4.054 3.960 0.000 0.000 0.264 31 G C -1.327 173.470 174.900 -0.171 0.000 1.335 31 G CA -0.356 44.712 45.100 -0.055 0.000 0.982 31 G HN 0.295 nan 8.290 nan 0.000 0.473 32 S N -1.428 114.088 115.700 -0.307 0.000 2.607 32 S HA 1.047 5.518 4.470 0.000 0.000 0.273 32 S C -0.124 174.051 174.600 -0.708 0.000 1.148 32 S CA 0.556 58.316 58.200 -0.733 0.000 0.833 32 S CB 1.743 64.668 63.200 -0.460 0.000 1.130 32 S HN 2.838 nan 8.310 nan 0.000 0.470 33 G N 0.023 108.142 108.800 -1.136 0.000 2.316 33 G HA2 0.468 4.428 3.960 0.000 0.000 0.296 33 G HA3 0.468 4.428 3.960 0.000 0.000 0.296 33 G C -2.376 172.147 174.900 -0.628 0.000 1.399 33 G CA -0.818 43.918 45.100 -0.606 0.000 0.833 33 G HN 0.667 nan 8.290 nan 0.000 0.565 34 Y N -0.187 120.077 120.300 -0.060 0.000 2.419 34 Y HA 0.744 5.295 4.550 0.001 0.000 0.328 34 Y C 0.672 176.638 175.900 0.110 0.000 1.162 34 Y CA 0.117 58.233 58.100 0.027 0.000 1.174 34 Y CB 2.439 40.915 38.460 0.027 0.000 1.228 34 Y HN 0.971 nan 8.280 nan 0.000 0.473 35 A N 1.259 124.297 122.820 0.364 0.000 2.465 35 A HA 0.753 5.073 4.320 0.000 0.000 0.292 35 A C -1.091 176.717 177.584 0.374 0.000 1.041 35 A CA -0.591 51.633 52.037 0.311 0.000 0.718 35 A CB 0.389 19.544 19.000 0.260 0.000 1.266 35 A HN 0.912 nan 8.150 nan 0.000 0.403 36 A N 1.559 124.536 122.820 0.261 0.000 2.407 36 A HA 0.515 4.836 4.320 0.000 0.000 0.248 36 A C 0.023 177.762 177.584 0.258 0.000 1.082 36 A CA 0.185 52.352 52.037 0.217 0.000 0.785 36 A CB 0.036 19.099 19.000 0.105 0.000 1.020 36 A HN 0.879 nan 8.150 nan 0.000 0.489 37 D N 1.164 121.699 120.400 0.225 0.000 2.365 37 D HA 0.228 4.868 4.640 0.000 0.000 0.237 37 D C 1.029 177.441 176.300 0.186 0.000 1.190 37 D CA -0.240 53.927 54.000 0.278 0.000 0.867 37 D CB 0.618 41.535 40.800 0.196 0.000 1.050 37 D HN 0.368 nan 8.370 nan 0.000 0.491 38 K N 2.870 123.363 120.400 0.156 0.000 2.103 38 K HA -0.108 4.212 4.320 0.000 0.000 0.204 38 K C 1.435 178.094 176.600 0.099 0.000 1.052 38 K CA 1.038 57.377 56.287 0.087 0.000 0.945 38 K CB 0.061 32.597 32.500 0.060 0.000 0.722 38 K HN 0.488 nan 8.250 nan 0.000 0.443 39 E N 0.821 121.098 120.200 0.128 0.000 2.031 39 E HA -0.153 4.197 4.350 0.000 0.000 0.193 39 E C 2.074 178.770 176.600 0.160 0.000 0.994 39 E CA 2.005 58.482 56.400 0.128 0.000 0.800 39 E CB -0.332 29.442 29.700 0.124 0.000 0.752 39 E HN 0.337 nan 8.360 nan 0.000 0.447 40 S N -0.315 115.506 115.700 0.201 0.000 2.406 40 S HA -0.107 4.364 4.470 0.000 0.000 0.228 40 S C 2.074 176.908 174.600 0.390 0.000 1.020 40 S CA 1.355 59.715 58.200 0.268 0.000 0.965 40 S CB -0.658 62.705 63.200 0.271 0.000 0.798 40 S HN 0.149 nan 8.310 nan 0.000 0.488 41 T N 2.043 116.768 114.554 0.285 0.000 2.708 41 T HA -0.129 4.222 4.350 0.000 0.000 0.266 41 T C 1.952 176.766 174.700 0.190 0.000 1.037 41 T CA 1.813 63.999 62.100 0.143 0.000 1.146 41 T CB -0.504 68.330 68.868 -0.057 0.000 0.865 41 T HN 0.489 nan 8.240 nan 0.000 0.435 42 Q N 1.473 121.357 119.800 0.139 0.000 2.084 42 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 42 Q C 2.252 178.415 176.000 0.271 0.000 0.978 42 Q CA 1.571 57.471 55.803 0.160 0.000 0.844 42 Q CB -0.264 28.531 28.738 0.094 0.000 0.898 42 Q HN 0.375 nan 8.270 nan 0.000 0.426 43 K N -0.434 120.117 120.400 0.252 0.000 2.097 43 K HA -0.129 4.191 4.320 0.000 0.000 0.206 43 K C 1.750 178.571 176.600 0.369 0.000 1.049 43 K CA 1.468 57.911 56.287 0.261 0.000 0.933 43 K CB -0.296 32.326 32.500 0.204 0.000 0.717 43 K HN 0.253 nan 8.250 nan 0.000 0.442 44 A N 0.687 123.784 122.820 0.462 0.000 1.897 44 A HA -0.098 4.222 4.320 0.000 0.000 0.215 44 A C 2.011 180.031 177.584 0.727 0.000 1.181 44 A CA 0.948 53.364 52.037 0.631 0.000 0.620 44 A CB -0.761 18.608 19.000 0.615 0.000 0.821 44 A HN 0.447 nan 8.150 nan 0.000 0.443 45 F N 1.441 121.700 119.950 0.514 0.000 2.126 45 F HA -0.212 4.314 4.527 -0.003 0.000 0.299 45 F C 1.724 177.665 175.800 0.235 0.000 1.096 45 F CA 2.134 60.340 58.000 0.343 0.000 1.255 45 F CB -0.145 38.873 39.000 0.029 0.000 0.997 45 F HN 0.247 nan 8.300 nan 0.000 0.479 46 D N -0.126 120.428 120.400 0.257 0.000 2.097 46 D HA -0.106 4.534 4.640 0.000 0.000 0.197 46 D C 2.514 178.832 176.300 0.031 0.000 0.984 46 D CA 1.481 55.547 54.000 0.109 0.000 0.826 46 D CB -1.146 39.750 40.800 0.160 0.000 0.973 46 D HN 0.420 nan 8.370 nan 0.000 0.460 47 G N 1.198 110.054 108.800 0.094 0.000 2.421 47 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 47 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 47 G C 1.591 176.416 174.900 -0.126 0.000 1.171 47 G CA 0.298 45.372 45.100 -0.042 0.000 0.775 47 G HN 0.166 nan 8.290 nan 0.000 0.543 48 I N 1.468 122.022 120.570 -0.028 0.000 2.226 48 I HA -0.113 4.057 4.170 0.000 0.000 0.245 48 I C 2.906 178.953 176.117 -0.116 0.000 1.100 48 I CA 1.482 62.753 61.300 -0.047 0.000 1.374 48 I CB -1.518 36.572 38.000 0.150 0.000 1.057 48 I HN 0.119 nan 8.210 nan 0.000 0.413 49 T N 0.891 115.314 114.554 -0.218 0.000 2.746 49 T HA -0.186 4.165 4.350 0.000 0.000 0.267 49 T C 1.839 176.461 174.700 -0.130 0.000 1.039 49 T CA 1.463 63.420 62.100 -0.239 0.000 1.142 49 T CB -0.390 68.260 68.868 -0.363 0.000 0.866 49 T HN 0.364 nan 8.240 nan 0.000 0.444 50 N N 1.020 119.655 118.700 -0.108 0.000 2.120 50 N HA -0.152 4.588 4.740 0.000 0.000 0.188 50 N C 2.007 177.466 175.510 -0.084 0.000 1.024 50 N CA 1.274 54.276 53.050 -0.080 0.000 0.852 50 N CB -0.113 38.332 38.487 -0.070 0.000 1.003 50 N HN 0.404 nan 8.380 nan 0.000 0.424 51 K N 0.973 121.308 120.400 -0.109 0.000 2.009 51 K HA -0.141 4.180 4.320 0.000 0.000 0.210 51 K C 2.161 178.720 176.600 -0.068 0.000 1.049 51 K CA 1.960 58.185 56.287 -0.104 0.000 0.929 51 K CB -0.185 32.231 32.500 -0.140 0.000 0.714 51 K HN 0.160 nan 8.250 nan 0.000 0.440 52 V N -0.164 119.713 119.914 -0.061 0.000 2.343 52 V HA -0.222 3.898 4.120 0.000 0.000 0.247 52 V C 1.766 177.841 176.094 -0.033 0.000 1.051 52 V CA 1.965 64.242 62.300 -0.039 0.000 1.036 52 V CB -0.968 30.836 31.823 -0.031 0.000 0.654 52 V HN 0.265 nan 8.190 nan 0.000 0.451 53 N N 1.262 119.938 118.700 -0.040 0.000 2.069 53 N HA -0.132 4.608 4.740 0.000 0.000 0.191 53 N C 2.124 177.619 175.510 -0.025 0.000 1.031 53 N CA 2.070 55.101 53.050 -0.031 0.000 0.852 53 N CB -0.745 37.722 38.487 -0.033 0.000 1.018 53 N HN 0.581 nan 8.380 nan 0.000 0.423 54 S N 0.512 116.194 115.700 -0.030 0.000 2.359 54 S HA -0.127 4.344 4.470 0.000 0.000 0.224 54 S C 2.286 176.879 174.600 -0.010 0.000 1.035 54 S CA 1.554 59.741 58.200 -0.022 0.000 1.018 54 S CB -0.493 62.689 63.200 -0.031 0.000 0.876 54 S HN 0.394 nan 8.310 nan 0.000 0.448 55 V N 0.523 120.429 119.914 -0.014 0.000 2.358 55 V HA -0.108 4.012 4.120 0.000 0.000 0.246 55 V C 1.929 178.028 176.094 0.008 0.000 1.047 55 V CA 1.494 63.794 62.300 -0.000 0.000 1.035 55 V CB -1.018 30.801 31.823 -0.007 0.000 0.658 55 V HN 0.430 nan 8.190 nan 0.000 0.452 56 I N 0.741 121.309 120.570 -0.003 0.000 2.142 56 I HA -0.231 3.939 4.170 0.000 0.000 0.240 56 I C 2.907 179.017 176.117 -0.012 0.000 1.078 56 I CA 2.384 63.679 61.300 -0.008 0.000 1.343 56 I CB -0.514 37.478 38.000 -0.013 0.000 1.046 56 I HN 0.343 nan 8.210 nan 0.000 0.405 57 E N 0.567 120.761 120.200 -0.011 0.000 2.153 57 E HA -0.241 4.109 4.350 0.000 0.000 0.194 57 E C 2.003 178.601 176.600 -0.004 0.000 0.988 57 E CA 1.050 57.442 56.400 -0.013 0.000 0.811 57 E CB 0.008 29.702 29.700 -0.011 0.000 0.746 57 E HN 0.275 nan 8.360 nan 0.000 0.466 58 K N -0.093 120.317 120.400 0.017 0.000 2.365 58 K HA 0.047 4.367 4.320 0.000 0.000 0.199 58 K C 1.107 177.749 176.600 0.070 0.000 1.045 58 K CA 0.782 57.098 56.287 0.049 0.000 0.962 58 K CB 0.310 32.848 32.500 0.064 0.000 0.759 58 K HN 0.093 nan 8.250 nan 0.000 0.469 59 M N 0.407 120.024 119.600 0.030 0.000 2.756 59 M HA 0.150 4.631 4.480 0.000 0.000 0.320 59 M C 0.002 176.209 176.300 -0.155 0.000 1.245 59 M CA -0.064 55.220 55.300 -0.027 0.000 0.972 59 M CB 0.529 33.161 32.600 0.053 0.000 1.327 59 M HN -0.046 nan 8.290 nan 0.000 0.505 60 N N 0.366 118.989 118.700 -0.128 0.000 2.325 60 N HA 0.012 4.752 4.740 0.000 0.000 0.182 60 N C 0.972 176.365 175.510 -0.196 0.000 1.088 60 N CA 0.707 53.669 53.050 -0.148 0.000 0.879 60 N CB 0.360 38.796 38.487 -0.086 0.000 0.983 60 N HN 0.317 nan 8.380 nan 0.000 0.471 61 T N -1.580 112.850 114.554 -0.207 0.000 3.591 61 T HA 0.218 4.568 4.350 0.000 0.000 0.232 61 T C 0.154 174.568 174.700 -0.477 0.000 1.116 61 T CA -0.511 61.472 62.100 -0.196 0.000 1.063 61 T CB -0.150 68.705 68.868 -0.022 0.000 1.227 61 T HN 0.032 nan 8.240 nan 0.000 0.685 62 Q N 1.190 120.587 119.800 -0.672 0.000 2.306 62 Q HA 0.554 4.894 4.340 0.000 0.000 0.265 62 Q C -0.833 174.792 176.000 -0.625 0.000 1.022 62 Q CA -1.250 53.814 55.803 -1.232 0.000 0.853 62 Q CB 1.244 29.319 28.738 -1.105 0.000 1.327 62 Q HN 0.528 nan 8.270 nan 0.000 0.449 63 F N 2.241 121.790 119.950 -0.668 0.000 2.563 63 F HA 0.116 4.643 4.527 0.001 0.000 0.363 63 F C -0.520 175.183 175.800 -0.162 0.000 1.123 63 F CA 0.607 58.469 58.000 -0.231 0.000 1.307 63 F CB 0.659 39.668 39.000 0.015 0.000 1.115 63 F HN 0.544 nan 8.300 nan 0.000 0.592 64 E N 3.976 123.606 120.200 -0.950 0.000 2.210 64 E HA 0.563 4.913 4.350 0.000 0.000 0.266 64 E C -1.008 175.049 176.600 -0.905 0.000 0.883 64 E CA -1.181 54.828 56.400 -0.650 0.000 0.761 64 E CB 1.665 31.122 29.700 -0.406 0.000 1.156 64 E HN 0.748 nan 8.360 nan 0.000 0.412 65 A N 2.525 125.142 122.820 -0.338 0.000 2.409 65 A HA 0.371 4.692 4.320 0.000 0.000 0.262 65 A C -0.260 177.265 177.584 -0.099 0.000 1.113 65 A CA -0.353 51.630 52.037 -0.090 0.000 0.790 65 A CB 0.492 19.574 19.000 0.136 0.000 1.046 65 A HN 0.400 nan 8.150 nan 0.000 0.496 66 V N 2.529 122.416 119.914 -0.046 0.000 2.417 66 V HA 0.519 4.639 4.120 0.000 0.000 0.291 66 V C 1.020 177.129 176.094 0.026 0.000 1.024 66 V CA -0.156 62.126 62.300 -0.029 0.000 0.861 66 V CB 1.686 33.483 31.823 -0.043 0.000 0.985 66 V HN 1.143 nan 8.190 nan 0.000 0.436 67 G N 4.786 113.592 108.800 0.009 0.000 2.367 67 G HA2 0.376 4.336 3.960 0.000 0.000 0.280 67 G HA3 0.376 4.336 3.960 0.000 0.000 0.280 67 G C -0.295 174.595 174.900 -0.016 0.000 1.175 67 G CA -0.096 45.014 45.100 0.016 0.000 1.001 67 G HN 0.644 nan 8.290 nan 0.000 0.437 68 K N 2.057 122.445 120.400 -0.020 0.000 2.435 68 K HA 0.434 4.754 4.320 0.000 0.000 0.251 68 K C -0.507 175.915 176.600 -0.296 0.000 0.954 68 K CA -0.709 55.470 56.287 -0.180 0.000 0.820 68 K CB 2.748 35.132 32.500 -0.194 0.000 1.292 68 K HN 0.571 nan 8.250 nan 0.000 0.436 69 E N 1.026 120.909 120.200 -0.528 0.000 2.299 69 E HA 0.522 4.873 4.350 0.000 0.000 0.265 69 E C -1.272 174.835 176.600 -0.820 0.000 0.911 69 E CA -0.779 55.361 56.400 -0.434 0.000 0.789 69 E CB 1.649 31.244 29.700 -0.175 0.000 1.246 69 E HN 0.220 nan 8.360 nan 0.000 0.427 70 F N 0.307 120.268 119.950 0.018 0.000 2.588 70 F HA 0.269 4.796 4.527 0.000 0.000 0.310 70 F C 0.488 176.296 175.800 0.013 0.000 1.082 70 F CA -0.943 57.066 58.000 0.016 0.000 0.929 70 F CB 1.855 40.866 39.000 0.019 0.000 1.254 70 F HN 0.397 nan 8.300 nan 0.000 0.455 71 S N 0.661 116.471 115.700 0.183 0.000 2.634 71 S HA 0.117 4.587 4.470 0.000 0.000 0.261 71 S C 0.913 175.575 174.600 0.102 0.000 1.271 71 S CA -0.341 57.922 58.200 0.105 0.000 0.985 71 S CB 0.630 63.873 63.200 0.072 0.000 0.968 71 S HN 0.733 nan 8.310 nan 0.000 0.568 72 N N 0.189 118.928 118.700 0.065 0.000 2.550 72 N HA -0.059 4.681 4.740 0.000 0.000 0.186 72 N C 0.595 176.130 175.510 0.041 0.000 1.110 72 N CA 0.571 53.651 53.050 0.049 0.000 0.912 72 N CB -0.681 37.827 38.487 0.035 0.000 0.968 72 N HN 0.505 nan 8.380 nan 0.000 0.448 73 L N 0.157 121.408 121.223 0.047 0.000 2.700 73 L HA 0.273 4.613 4.340 0.000 0.000 0.234 73 L C 0.328 177.225 176.870 0.045 0.000 1.156 73 L CA 0.313 55.176 54.840 0.037 0.000 0.946 73 L CB 0.045 42.124 42.059 0.033 0.000 1.216 73 L HN 0.076 nan 8.230 nan 0.000 0.493 74 E N -0.858 119.381 120.200 0.065 0.000 2.989 74 E HA 0.175 4.526 4.350 0.000 0.000 0.207 74 E C 0.966 177.566 176.600 -0.000 0.000 0.989 74 E CA -0.228 56.212 56.400 0.068 0.000 1.186 74 E CB 0.453 30.262 29.700 0.182 0.000 1.141 74 E HN 0.129 nan 8.360 nan 0.000 0.454 75 R N 0.379 120.870 120.500 -0.015 0.000 2.115 75 R HA -0.026 4.314 4.340 0.000 0.000 0.230 75 R C 1.806 178.044 176.300 -0.103 0.000 1.111 75 R CA 0.910 56.977 56.100 -0.054 0.000 0.976 75 R CB -0.159 30.125 30.300 -0.027 0.000 0.870 75 R HN 0.223 nan 8.270 nan 0.000 0.445 76 R N 0.425 120.877 120.500 -0.080 0.000 2.075 76 R HA -0.070 4.270 4.340 0.000 0.000 0.232 76 R C 2.307 178.518 176.300 -0.148 0.000 1.126 76 R CA 0.893 56.938 56.100 -0.091 0.000 0.963 76 R CB -0.511 29.756 30.300 -0.055 0.000 0.858 76 R HN 0.040 nan 8.270 nan 0.000 0.435 77 L N 1.597 122.723 121.223 -0.162 0.000 2.046 77 L HA -0.180 4.160 4.340 0.000 0.000 0.208 77 L C 2.211 178.711 176.870 -0.617 0.000 1.077 77 L CA 1.857 56.552 54.840 -0.243 0.000 0.747 77 L CB -0.477 41.529 42.059 -0.088 0.000 0.896 77 L HN 0.184 nan 8.230 nan 0.000 0.432 78 E N -0.755 118.944 120.200 -0.835 0.000 2.085 78 E HA -0.293 4.057 4.350 0.000 0.000 0.194 78 E C 2.078 178.384 176.600 -0.490 0.000 0.994 78 E CA 1.415 57.167 56.400 -1.079 0.000 0.801 78 E CB -0.305 29.063 29.700 -0.552 0.000 0.743 78 E HN 0.666 nan 8.360 nan 0.000 0.453 79 N N 0.581 119.109 118.700 -0.286 0.000 2.188 79 N HA -0.166 4.574 4.740 0.000 0.000 0.184 79 N C 2.258 177.682 175.510 -0.143 0.000 1.018 79 N CA 0.727 53.679 53.050 -0.164 0.000 0.858 79 N CB -0.090 38.329 38.487 -0.113 0.000 0.989 79 N HN 0.266 nan 8.380 nan 0.000 0.426 80 L N 1.258 122.385 121.223 -0.160 0.000 2.017 80 L HA -0.173 4.167 4.340 0.000 0.000 0.208 80 L C 2.367 179.189 176.870 -0.080 0.000 1.073 80 L CA 1.306 56.081 54.840 -0.108 0.000 0.745 80 L CB -0.607 41.397 42.059 -0.091 0.000 0.894 80 L HN 0.270 nan 8.230 nan 0.000 0.432 81 N N -0.022 118.606 118.700 -0.120 0.000 2.084 81 N HA -0.291 4.449 4.740 0.000 0.000 0.190 81 N C 1.980 177.514 175.510 0.040 0.000 1.030 81 N CA 1.646 54.698 53.050 0.002 0.000 0.849 81 N CB -0.054 38.449 38.487 0.026 0.000 1.012 81 N HN 0.344 nan 8.380 nan 0.000 0.423 82 K N 1.144 121.531 120.400 -0.020 0.000 2.026 82 K HA -0.116 4.205 4.320 0.000 0.000 0.208 82 K C 1.839 178.436 176.600 -0.005 0.000 1.048 82 K CA 0.979 57.274 56.287 0.013 0.000 0.929 82 K CB 0.025 32.516 32.500 -0.015 0.000 0.713 82 K HN 0.067 nan 8.250 nan 0.000 0.439 83 K N 0.603 120.975 120.400 -0.047 0.000 2.097 83 K HA -0.159 4.161 4.320 0.000 0.000 0.206 83 K C 2.111 178.642 176.600 -0.115 0.000 1.049 83 K CA 1.300 57.540 56.287 -0.078 0.000 0.933 83 K CB -0.176 32.269 32.500 -0.092 0.000 0.717 83 K HN 0.348 nan 8.250 nan 0.000 0.442 84 M N 0.879 120.428 119.600 -0.083 0.000 2.077 84 M HA -0.168 4.312 4.480 0.000 0.000 0.261 84 M C 1.739 177.970 176.300 -0.114 0.000 1.070 84 M CA 1.662 56.886 55.300 -0.127 0.000 1.125 84 M CB 0.013 32.633 32.600 0.033 0.000 1.339 84 M HN 0.084 nan 8.290 nan 0.000 0.409 85 E N 0.183 120.424 120.200 0.069 0.000 2.072 85 E HA -0.206 4.144 4.350 0.000 0.000 0.191 85 E C 1.557 178.228 176.600 0.120 0.000 0.985 85 E CA 1.424 57.947 56.400 0.204 0.000 0.801 85 E CB -0.129 29.800 29.700 0.382 0.000 0.750 85 E HN 0.550 nan 8.360 nan 0.000 0.452 86 D N 0.168 120.601 120.400 0.054 0.000 2.117 86 D HA -0.117 4.523 4.640 0.000 0.000 0.197 86 D C 1.963 178.236 176.300 -0.045 0.000 0.987 86 D CA 1.327 55.343 54.000 0.026 0.000 0.829 86 D CB -0.710 40.090 40.800 0.000 0.000 0.961 86 D HN 0.257 nan 8.370 nan 0.000 0.460 87 G N -0.078 108.622 108.800 -0.166 0.000 2.446 87 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 87 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 87 G C 1.404 176.102 174.900 -0.336 0.000 1.168 87 G CA 0.402 45.322 45.100 -0.301 0.000 0.771 87 G HN 0.173 nan 8.290 nan 0.000 0.551 88 F N 0.160 119.945 119.950 -0.275 0.000 2.146 88 F HA 0.057 4.584 4.527 0.001 0.000 0.298 88 F C 2.426 178.261 175.800 0.059 0.000 1.096 88 F CA 0.657 58.503 58.000 -0.257 0.000 1.275 88 F CB -0.765 37.787 39.000 -0.746 0.000 1.008 88 F HN 0.103 nan 8.300 nan 0.000 0.480 89 L N 0.442 121.830 121.223 0.274 0.000 2.012 89 L HA -0.235 4.105 4.340 0.000 0.000 0.210 89 L C 1.933 178.928 176.870 0.208 0.000 1.073 89 L CA 1.978 56.998 54.840 0.300 0.000 0.748 89 L CB -1.079 41.115 42.059 0.225 0.000 0.891 89 L HN 0.014 nan 8.230 nan 0.000 0.431 90 D N -0.912 119.543 120.400 0.091 0.000 2.117 90 D HA -0.153 4.487 4.640 0.000 0.000 0.197 90 D C 2.352 178.679 176.300 0.045 0.000 0.987 90 D CA 1.580 55.610 54.000 0.051 0.000 0.829 90 D CB -0.274 40.514 40.800 -0.021 0.000 0.961 90 D HN 0.291 nan 8.370 nan 0.000 0.460 91 V N -0.032 119.851 119.914 -0.051 0.000 2.295 91 V HA -0.227 3.894 4.120 0.000 0.000 0.246 91 V C 2.126 178.160 176.094 -0.100 0.000 1.049 91 V CA 1.503 63.698 62.300 -0.174 0.000 1.024 91 V CB -0.601 31.000 31.823 -0.369 0.000 0.648 91 V HN 0.289 nan 8.190 nan 0.000 0.447 92 W N -0.071 121.327 121.300 0.164 0.000 2.436 92 W HA -0.108 4.554 4.660 0.002 0.000 0.284 92 W C 2.624 179.219 176.519 0.127 0.000 1.225 92 W CA 1.271 58.708 57.345 0.153 0.000 1.271 92 W CB -0.750 28.804 29.460 0.157 0.000 1.114 92 W HN 0.108 nan 8.180 nan 0.000 0.559 93 T N -0.156 114.589 114.554 0.319 0.000 2.708 93 T HA -0.334 4.017 4.350 0.000 0.000 0.266 93 T C 1.365 176.169 174.700 0.174 0.000 1.037 93 T CA 1.733 63.959 62.100 0.210 0.000 1.146 93 T CB -0.907 68.058 68.868 0.162 0.000 0.865 93 T HN 0.226 nan 8.240 nan 0.000 0.435 94 Y N 2.819 123.151 120.300 0.052 0.000 2.081 94 Y HA -0.271 4.280 4.550 0.001 0.000 0.280 94 Y C 2.265 178.179 175.900 0.024 0.000 1.163 94 Y CA 1.662 59.770 58.100 0.013 0.000 1.135 94 Y CB -0.489 37.950 38.460 -0.035 0.000 0.970 94 Y HN 0.110 nan 8.280 nan 0.000 0.498 95 N N 0.512 119.308 118.700 0.160 0.000 2.069 95 N HA -0.205 4.535 4.740 0.000 0.000 0.191 95 N C 1.982 177.520 175.510 0.047 0.000 1.031 95 N CA 1.676 54.780 53.050 0.091 0.000 0.852 95 N CB -0.928 37.672 38.487 0.189 0.000 1.018 95 N HN 0.564 nan 8.380 nan 0.000 0.423 96 A N 1.245 124.135 122.820 0.117 0.000 1.877 96 A HA -0.132 4.188 4.320 0.000 0.000 0.216 96 A C 2.109 179.692 177.584 -0.002 0.000 1.186 96 A CA 1.446 53.530 52.037 0.079 0.000 0.620 96 A CB -0.532 18.535 19.000 0.111 0.000 0.822 96 A HN 0.345 nan 8.150 nan 0.000 0.443 97 E N -0.799 119.380 120.200 -0.035 0.000 2.072 97 E HA -0.167 4.184 4.350 0.000 0.000 0.191 97 E C 1.969 178.490 176.600 -0.132 0.000 0.985 97 E CA 1.154 57.513 56.400 -0.069 0.000 0.801 97 E CB -0.255 29.412 29.700 -0.056 0.000 0.750 97 E HN 0.465 nan 8.360 nan 0.000 0.452 98 L N 1.100 122.166 121.223 -0.261 0.000 2.046 98 L HA -0.151 4.189 4.340 0.000 0.000 0.208 98 L C 2.190 178.968 176.870 -0.155 0.000 1.077 98 L CA 1.261 55.924 54.840 -0.295 0.000 0.747 98 L CB -0.457 41.258 42.059 -0.574 0.000 0.896 98 L HN 0.131 nan 8.230 nan 0.000 0.432 99 L N -1.218 119.939 121.223 -0.110 0.000 2.017 99 L HA -0.138 4.202 4.340 0.000 0.000 0.208 99 L C 2.417 179.263 176.870 -0.040 0.000 1.073 99 L CA 1.837 56.647 54.840 -0.051 0.000 0.745 99 L CB -0.838 41.215 42.059 -0.010 0.000 0.894 99 L HN 0.118 nan 8.230 nan 0.000 0.432 100 V N -0.338 119.555 119.914 -0.036 0.000 2.343 100 V HA -0.315 3.805 4.120 0.000 0.000 0.247 100 V C 2.623 178.699 176.094 -0.030 0.000 1.051 100 V CA 1.991 64.276 62.300 -0.025 0.000 1.036 100 V CB -0.580 31.234 31.823 -0.015 0.000 0.654 100 V HN 0.428 nan 8.190 nan 0.000 0.451 101 L N -1.270 119.927 121.223 -0.044 0.000 2.017 101 L HA -0.228 4.112 4.340 0.000 0.000 0.208 101 L C 2.577 179.426 176.870 -0.034 0.000 1.073 101 L CA 1.901 56.717 54.840 -0.040 0.000 0.745 101 L CB -0.462 41.565 42.059 -0.053 0.000 0.894 101 L HN 0.308 nan 8.230 nan 0.000 0.432 102 M N -0.960 118.614 119.600 -0.043 0.000 2.117 102 M HA -0.179 4.301 4.480 0.000 0.000 0.262 102 M C 2.207 178.493 176.300 -0.025 0.000 1.065 102 M CA 1.487 56.767 55.300 -0.033 0.000 1.114 102 M CB -0.272 32.305 32.600 -0.038 0.000 1.361 102 M HN 0.149 nan 8.290 nan 0.000 0.408 103 E N 0.231 120.414 120.200 -0.029 0.000 2.152 103 E HA -0.086 4.264 4.350 0.000 0.000 0.192 103 E C 1.635 178.222 176.600 -0.022 0.000 0.983 103 E CA 0.803 57.184 56.400 -0.032 0.000 0.818 103 E CB -0.526 29.151 29.700 -0.038 0.000 0.758 103 E HN 0.460 nan 8.360 nan 0.000 0.467 104 N N 1.333 120.025 118.700 -0.013 0.000 2.069 104 N HA -0.198 4.542 4.740 0.000 0.000 0.191 104 N C 1.784 177.300 175.510 0.010 0.000 1.031 104 N CA 1.216 54.266 53.050 0.001 0.000 0.852 104 N CB -0.348 38.139 38.487 -0.000 0.000 1.018 104 N HN 0.332 nan 8.380 nan 0.000 0.423 105 E N 0.824 121.026 120.200 0.004 0.000 2.070 105 E HA -0.147 4.203 4.350 0.000 0.000 0.197 105 E C 1.919 178.538 176.600 0.032 0.000 1.004 105 E CA 1.248 57.656 56.400 0.013 0.000 0.805 105 E CB 0.095 29.797 29.700 0.003 0.000 0.744 105 E HN 0.276 nan 8.360 nan 0.000 0.451 106 R N -0.608 119.904 120.500 0.021 0.000 2.115 106 R HA -0.055 4.285 4.340 0.000 0.000 0.230 106 R C 2.412 178.741 176.300 0.047 0.000 1.111 106 R CA 1.518 57.638 56.100 0.033 0.000 0.976 106 R CB -0.244 30.053 30.300 -0.006 0.000 0.870 106 R HN 0.209 nan 8.270 nan 0.000 0.445 107 T N 1.650 116.217 114.554 0.022 0.000 2.777 107 T HA -0.052 4.298 4.350 0.000 0.000 0.266 107 T C 1.858 176.631 174.700 0.123 0.000 1.040 107 T CA 0.963 63.084 62.100 0.035 0.000 1.141 107 T CB -0.064 68.819 68.868 0.026 0.000 0.868 107 T HN 0.133 nan 8.240 nan 0.000 0.444 108 L N 0.765 122.060 121.223 0.119 0.000 2.093 108 L HA -0.088 4.252 4.340 0.000 0.000 0.208 108 L C 2.368 179.319 176.870 0.135 0.000 1.085 108 L CA 1.101 56.019 54.840 0.130 0.000 0.755 108 L CB -0.537 41.560 42.059 0.063 0.000 0.904 108 L HN 0.167 nan 8.230 nan 0.000 0.435 109 D N -0.374 120.115 120.400 0.149 0.000 2.183 109 D HA -0.158 4.482 4.640 0.000 0.000 0.203 109 D C 1.892 178.318 176.300 0.209 0.000 0.969 109 D CA 0.843 54.986 54.000 0.237 0.000 0.842 109 D CB -0.058 40.904 40.800 0.269 0.000 0.957 109 D HN 0.166 nan 8.370 nan 0.000 0.484 110 F N 1.922 121.838 119.950 -0.056 0.000 2.095 110 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 110 F C 2.340 177.988 175.800 -0.254 0.000 1.104 110 F CA 1.610 59.488 58.000 -0.204 0.000 1.232 110 F CB -0.333 38.511 39.000 -0.260 0.000 0.987 110 F HN 0.049 nan 8.300 nan 0.000 0.475 111 H N -0.665 118.289 119.070 -0.194 0.000 2.353 111 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 111 H C 1.948 177.076 175.328 -0.333 0.000 1.090 111 H CA 1.700 57.574 56.048 -0.292 0.000 1.327 111 H CB -0.659 28.996 29.762 -0.178 0.000 1.383 111 H HN 0.312 nan 8.280 nan 0.000 0.508 112 D N 0.158 120.516 120.400 -0.070 0.000 2.097 112 D HA -0.139 4.502 4.640 0.000 0.000 0.195 112 D C 2.447 178.620 176.300 -0.212 0.000 0.989 112 D CA 1.455 55.413 54.000 -0.071 0.000 0.827 112 D CB -0.153 40.720 40.800 0.122 0.000 0.966 112 D HN 0.175 nan 8.370 nan 0.000 0.456 113 S N -0.379 115.041 115.700 -0.466 0.000 2.370 113 S HA -0.184 4.287 4.470 0.000 0.000 0.226 113 S C 1.792 176.039 174.600 -0.588 0.000 1.033 113 S CA 1.479 59.144 58.200 -0.892 0.000 1.011 113 S CB -0.344 62.057 63.200 -1.332 0.000 0.852 113 S HN 0.231 nan 8.310 nan 0.000 0.457 114 N N 0.941 119.243 118.700 -0.663 0.000 2.188 114 N HA -0.036 4.705 4.740 0.000 0.000 0.184 114 N C 1.788 176.872 175.510 -0.710 0.000 1.018 114 N CA 1.345 53.954 53.050 -0.736 0.000 0.858 114 N CB -0.824 37.054 38.487 -1.015 0.000 0.989 114 N HN 0.315 nan 8.380 nan 0.000 0.426 115 V N 1.359 120.865 119.914 -0.681 0.000 2.307 115 V HA -0.205 3.916 4.120 0.000 0.000 0.245 115 V C 2.416 178.396 176.094 -0.191 0.000 1.045 115 V CA 1.496 63.527 62.300 -0.448 0.000 1.024 115 V CB -0.442 31.165 31.823 -0.362 0.000 0.651 115 V HN 0.228 nan 8.190 nan 0.000 0.449 116 K N 1.021 121.338 120.400 -0.138 0.000 2.063 116 K HA -0.192 4.129 4.320 0.000 0.000 0.208 116 K C 1.832 178.488 176.600 0.092 0.000 1.048 116 K CA 1.921 58.247 56.287 0.066 0.000 0.928 116 K CB -0.445 32.119 32.500 0.107 0.000 0.713 116 K HN 0.427 nan 8.250 nan 0.000 0.442 117 N N 0.320 118.987 118.700 -0.056 0.000 2.244 117 N HA -0.128 4.612 4.740 0.000 0.000 0.183 117 N C 1.503 177.018 175.510 0.008 0.000 1.016 117 N CA 1.038 54.067 53.050 -0.035 0.000 0.866 117 N CB -0.296 38.122 38.487 -0.115 0.000 0.980 117 N HN 0.184 nan 8.380 nan 0.000 0.430 118 L N -0.010 121.202 121.223 -0.018 0.000 2.027 118 L HA -0.092 4.248 4.340 0.000 0.000 0.206 118 L C 2.123 179.074 176.870 0.135 0.000 1.074 118 L CA 1.459 56.319 54.840 0.032 0.000 0.745 118 L CB -1.018 41.020 42.059 -0.035 0.000 0.898 118 L HN 0.136 nan 8.230 nan 0.000 0.433 119 Y N 0.501 120.848 120.300 0.079 0.000 2.128 119 Y HA -0.301 4.249 4.550 -0.000 0.000 0.284 119 Y C 2.291 178.318 175.900 0.213 0.000 1.154 119 Y CA 2.275 60.504 58.100 0.214 0.000 1.149 119 Y CB -0.372 38.252 38.460 0.273 0.000 0.976 119 Y HN 0.313 nan 8.280 nan 0.000 0.505 120 D N 0.054 120.572 120.400 0.196 0.000 2.144 120 D HA -0.172 4.468 4.640 0.000 0.000 0.199 120 D C 2.080 178.358 176.300 -0.037 0.000 0.984 120 D CA 1.284 55.322 54.000 0.063 0.000 0.834 120 D CB -0.237 40.632 40.800 0.114 0.000 0.955 120 D HN 0.379 nan 8.370 nan 0.000 0.465 121 K N 0.429 120.824 120.400 -0.008 0.000 2.026 121 K HA -0.107 4.214 4.320 0.000 0.000 0.208 121 K C 2.046 178.595 176.600 -0.086 0.000 1.048 121 K CA 0.778 57.051 56.287 -0.024 0.000 0.929 121 K CB 0.052 32.567 32.500 0.024 0.000 0.713 121 K HN -0.075 nan 8.250 nan 0.000 0.439 122 V N 1.079 120.928 119.914 -0.109 0.000 2.307 122 V HA -0.226 3.894 4.120 0.000 0.000 0.245 122 V C 2.449 178.207 176.094 -0.561 0.000 1.045 122 V CA 1.918 64.064 62.300 -0.256 0.000 1.024 122 V CB -0.559 31.179 31.823 -0.142 0.000 0.651 122 V HN 0.387 nan 8.190 nan 0.000 0.449 123 R N -0.004 120.144 120.500 -0.586 0.000 2.094 123 R HA -0.207 4.133 4.340 0.000 0.000 0.239 123 R C 2.247 178.326 176.300 -0.368 0.000 1.137 123 R CA 2.197 57.952 56.100 -0.575 0.000 0.943 123 R CB -0.291 29.843 30.300 -0.277 0.000 0.850 123 R HN 0.416 nan 8.270 nan 0.000 0.433 124 M N 0.025 119.482 119.600 -0.238 0.000 2.460 124 M HA -0.133 4.347 4.480 0.000 0.000 0.263 124 M C 2.248 178.431 176.300 -0.195 0.000 1.071 124 M CA 1.302 56.499 55.300 -0.172 0.000 1.096 124 M CB 0.010 32.550 32.600 -0.100 0.000 1.408 124 M HN 0.358 nan 8.290 nan 0.000 0.463 125 Q N 0.896 120.560 119.800 -0.225 0.000 2.226 125 Q HA 0.010 4.350 4.340 0.000 0.000 0.199 125 Q C 1.889 177.755 176.000 -0.223 0.000 0.945 125 Q CA 0.627 56.328 55.803 -0.169 0.000 0.861 125 Q CB 0.272 28.946 28.738 -0.108 0.000 0.953 125 Q HN 0.501 nan 8.270 nan 0.000 0.490 126 L N 0.093 121.063 121.223 -0.423 0.000 2.156 126 L HA 0.006 4.346 4.340 0.000 0.000 0.208 126 L C 1.066 177.771 176.870 -0.275 0.000 1.095 126 L CA 0.539 55.080 54.840 -0.498 0.000 0.770 126 L CB -0.447 41.132 42.059 -0.800 0.000 0.914 126 L HN 0.235 nan 8.230 nan 0.000 0.439 127 R N 0.524 120.830 120.500 -0.324 0.000 3.835 127 R HA -0.278 4.062 4.340 0.000 0.000 0.455 127 R C 0.769 177.033 176.300 -0.060 0.000 0.241 127 R CA 1.759 57.707 56.100 -0.253 0.000 1.439 127 R CB -1.403 28.577 30.300 -0.534 0.000 0.987 127 R HN 0.473 nan 8.270 nan 0.000 0.570 128 D N 0.597 121.046 120.400 0.082 0.000 2.325 128 D HA 0.040 4.680 4.640 0.000 0.000 0.225 128 D C 0.516 177.027 176.300 0.351 0.000 1.096 128 D CA 0.158 54.279 54.000 0.202 0.000 0.844 128 D CB -0.315 40.586 40.800 0.168 0.000 0.925 128 D HN 0.244 nan 8.370 nan 0.000 0.513 129 N N 0.125 119.065 118.700 0.399 0.000 2.521 129 N HA 0.028 4.768 4.740 0.000 0.000 0.188 129 N C 0.336 176.065 175.510 0.366 0.000 1.146 129 N CA 0.374 53.723 53.050 0.499 0.000 0.893 129 N CB 0.660 39.533 38.487 0.643 0.000 0.975 129 N HN 0.391 nan 8.380 nan 0.000 0.451 130 V N -3.354 116.636 119.914 0.126 0.000 3.130 130 V HA 0.538 4.658 4.120 0.000 0.000 0.310 130 V C -0.608 175.422 176.094 -0.107 0.000 1.158 130 V CA -1.241 60.932 62.300 -0.212 0.000 1.029 130 V CB 2.552 34.087 31.823 -0.481 0.000 1.057 130 V HN -0.236 nan 8.190 nan 0.000 0.436 131 K N 1.268 121.499 120.400 -0.280 0.000 2.159 131 K HA 0.469 4.790 4.320 0.000 0.000 0.266 131 K C -0.592 175.999 176.600 -0.015 0.000 0.975 131 K CA -0.409 55.816 56.287 -0.103 0.000 0.865 131 K CB 2.099 34.493 32.500 -0.176 0.000 1.087 131 K HN 0.790 nan 8.250 nan 0.000 0.446 132 E N 3.276 123.502 120.200 0.043 0.000 2.129 132 E HA 0.031 4.381 4.350 0.000 0.000 0.283 132 E C 0.717 177.281 176.600 -0.059 0.000 1.080 132 E CA -0.097 56.298 56.400 -0.008 0.000 0.867 132 E CB 0.517 30.244 29.700 0.045 0.000 1.056 132 E HN 0.446 nan 8.360 nan 0.000 0.404 133 L N 2.312 123.472 121.223 -0.105 0.000 2.217 133 L HA 0.018 4.358 4.340 0.000 0.000 0.211 133 L C 1.510 178.348 176.870 -0.053 0.000 1.107 133 L CA 0.883 55.684 54.840 -0.065 0.000 0.783 133 L CB -0.127 41.900 42.059 -0.055 0.000 0.919 133 L HN 0.890 nan 8.230 nan 0.000 0.442 134 G N 0.444 109.199 108.800 -0.076 0.000 2.184 134 G HA2 -0.242 3.718 3.960 0.000 0.000 0.206 134 G HA3 -0.242 3.718 3.960 0.000 0.000 0.206 134 G C 0.352 175.253 174.900 0.002 0.000 0.995 134 G CA 0.314 45.367 45.100 -0.078 0.000 0.651 134 G HN 0.483 nan 8.290 nan 0.000 0.511 135 N N 0.019 118.734 118.700 0.026 0.000 2.197 135 N HA 0.435 5.175 4.740 0.000 0.000 0.228 135 N C 1.467 177.017 175.510 0.067 0.000 1.212 135 N CA 0.715 53.805 53.050 0.066 0.000 0.883 135 N CB 0.302 38.807 38.487 0.030 0.000 1.107 135 N HN 1.544 nan 8.380 nan 0.000 0.519 136 G N -0.437 108.420 108.800 0.095 0.000 2.194 136 G HA2 -0.249 3.712 3.960 0.000 0.000 0.236 136 G HA3 -0.249 3.712 3.960 0.000 0.000 0.236 136 G C -0.094 174.863 174.900 0.095 0.000 0.987 136 G CA 0.165 45.326 45.100 0.101 0.000 0.635 136 G HN 0.468 nan 8.290 nan 0.000 0.520 137 C N 0.519 119.790 119.300 -0.048 0.000 2.365 137 C HA 0.849 5.309 4.460 0.000 0.000 0.349 137 C C -0.121 174.621 174.990 -0.414 0.000 1.191 137 C CA -0.775 58.188 59.018 -0.091 0.000 2.114 137 C CB 0.391 28.158 27.740 0.044 0.000 2.367 137 C HN 0.285 nan 8.230 nan 0.000 0.530 138 F N 1.050 121.013 119.950 0.021 0.000 2.507 138 F HA 0.444 4.971 4.527 -0.000 0.000 0.325 138 F C 0.258 175.919 175.800 -0.233 0.000 1.116 138 F CA -0.475 57.419 58.000 -0.176 0.000 0.930 138 F CB 0.978 39.764 39.000 -0.356 0.000 1.146 138 F HN 0.543 nan 8.300 nan 0.000 0.447 139 E N 3.657 123.791 120.200 -0.110 0.000 2.133 139 E HA 0.345 4.696 4.350 0.000 0.000 0.274 139 E C -1.302 175.120 176.600 -0.297 0.000 0.930 139 E CA -0.621 55.707 56.400 -0.119 0.000 0.770 139 E CB 0.927 30.557 29.700 -0.116 0.000 1.104 139 E HN 0.445 nan 8.360 nan 0.000 0.403 140 F N 2.740 122.555 119.950 -0.225 0.000 2.443 140 F HA 0.081 4.608 4.527 0.000 0.000 0.353 140 F C 0.566 176.203 175.800 -0.273 0.000 1.101 140 F CA -0.232 57.579 58.000 -0.315 0.000 1.226 140 F CB 0.465 39.160 39.000 -0.510 0.000 1.140 140 F HN 0.579 nan 8.300 nan 0.000 0.557 141 Y N 1.758 122.132 120.300 0.122 0.000 2.627 141 Y HA 0.137 4.687 4.550 0.001 0.000 0.339 141 Y C -0.055 176.008 175.900 0.271 0.000 1.137 141 Y CA -0.256 57.948 58.100 0.173 0.000 1.361 141 Y CB -1.400 37.171 38.460 0.186 0.000 1.180 141 Y HN 0.558 nan 8.280 nan 0.000 0.512 142 H N -3.572 115.683 119.070 0.307 0.000 2.987 142 H HA 0.402 4.958 4.556 0.000 0.000 0.316 142 H C -1.265 174.131 175.328 0.113 0.000 1.380 142 H CA -1.615 54.563 56.048 0.217 0.000 1.160 142 H CB 0.612 30.524 29.762 0.249 0.000 1.865 142 H HN -0.173 nan 8.280 nan 0.000 0.521 143 K N 0.821 121.341 120.400 0.201 0.000 2.368 143 K HA 0.356 4.676 4.320 0.000 0.000 0.282 143 K C -0.898 175.729 176.600 0.044 0.000 1.035 143 K CA -0.266 56.056 56.287 0.060 0.000 0.973 143 K CB 0.931 33.483 32.500 0.088 0.000 0.957 143 K HN 0.569 nan 8.250 nan 0.000 0.474 144 c N 5.419 123.864 118.600 -0.257 0.000 2.437 144 c HA 0.147 4.717 4.570 0.000 0.000 0.307 144 c C 0.031 173.969 174.090 -0.253 0.000 1.093 144 c CA -0.935 55.159 56.329 -0.391 0.000 1.463 144 c CB -1.066 40.729 42.510 -1.193 0.000 1.926 144 c HN 0.948 nan 8.230 nan 0.000 0.420 145 D N 3.051 123.389 120.400 -0.103 0.000 2.314 145 D HA 0.040 4.680 4.640 0.000 0.000 0.252 145 D C 0.853 177.081 176.300 -0.119 0.000 1.295 145 D CA 0.157 54.111 54.000 -0.077 0.000 0.995 145 D CB 0.553 41.340 40.800 -0.022 0.000 1.125 145 D HN 0.433 nan 8.370 nan 0.000 0.537 146 D N -0.845 119.492 120.400 -0.106 0.000 2.117 146 D HA -0.126 4.514 4.640 0.000 0.000 0.197 146 D C 1.828 178.045 176.300 -0.138 0.000 0.987 146 D CA 1.031 54.935 54.000 -0.161 0.000 0.829 146 D CB -0.047 40.679 40.800 -0.123 0.000 0.961 146 D HN 0.436 nan 8.370 nan 0.000 0.460 147 E N 0.143 120.298 120.200 -0.076 0.000 2.153 147 E HA -0.129 4.221 4.350 0.000 0.000 0.194 147 E C 2.305 178.889 176.600 -0.027 0.000 0.988 147 E CA 0.298 56.671 56.400 -0.046 0.000 0.811 147 E CB -0.708 28.981 29.700 -0.018 0.000 0.746 147 E HN 0.313 nan 8.360 nan 0.000 0.466 148 c N 0.877 119.463 118.600 -0.023 0.000 2.446 148 c HA -0.066 4.504 4.570 0.000 0.000 0.277 148 c C 2.588 176.655 174.090 -0.037 0.000 1.275 148 c CA 0.468 56.802 56.329 0.009 0.000 1.727 148 c CB -0.711 41.785 42.510 -0.024 0.000 2.010 148 c HN 0.303 nan 8.230 nan 0.000 0.486 149 M N 1.446 120.956 119.600 -0.151 0.000 2.117 149 M HA -0.078 4.402 4.480 0.000 0.000 0.262 149 M C 1.789 177.987 176.300 -0.171 0.000 1.065 149 M CA 1.489 56.676 55.300 -0.189 0.000 1.114 149 M CB -1.701 30.703 32.600 -0.327 0.000 1.361 149 M HN 0.484 nan 8.290 nan 0.000 0.408 150 N N 0.782 119.388 118.700 -0.157 0.000 2.223 150 N HA -0.113 4.627 4.740 0.000 0.000 0.185 150 N C 1.841 177.309 175.510 -0.070 0.000 1.016 150 N CA 1.792 54.766 53.050 -0.126 0.000 0.863 150 N CB -0.458 37.971 38.487 -0.097 0.000 0.983 150 N HN 0.479 nan 8.380 nan 0.000 0.429 151 S N 0.017 115.711 115.700 -0.010 0.000 2.383 151 S HA -0.051 4.419 4.470 0.000 0.000 0.227 151 S C 2.169 176.811 174.600 0.069 0.000 1.026 151 S CA 0.982 59.213 58.200 0.051 0.000 0.981 151 S CB -0.705 62.562 63.200 0.111 0.000 0.818 151 S HN 0.032 nan 8.310 nan 0.000 0.472 152 V N 2.666 122.615 119.914 0.058 0.000 2.295 152 V HA -0.145 3.975 4.120 0.000 0.000 0.246 152 V C 2.613 178.632 176.094 -0.124 0.000 1.049 152 V CA 2.048 64.348 62.300 0.001 0.000 1.024 152 V CB -0.767 31.042 31.823 -0.024 0.000 0.648 152 V HN 0.513 nan 8.190 nan 0.000 0.447 153 K N 1.431 121.649 120.400 -0.303 0.000 2.280 153 K HA -0.127 4.193 4.320 0.000 0.000 0.202 153 K C 1.229 177.749 176.600 -0.133 0.000 1.047 153 K CA 1.416 57.369 56.287 -0.556 0.000 0.942 153 K CB -0.239 31.861 32.500 -0.666 0.000 0.739 153 K HN 0.683 nan 8.250 nan 0.000 0.457 154 N N -0.833 117.839 118.700 -0.046 0.000 2.238 154 N HA 0.031 4.771 4.740 0.000 0.000 0.235 154 N C 0.324 175.862 175.510 0.046 0.000 1.209 154 N CA 0.407 53.474 53.050 0.028 0.000 0.879 154 N CB 0.707 39.207 38.487 0.021 0.000 1.136 154 N HN 0.088 nan 8.380 nan 0.000 0.517 155 G N 0.862 109.691 108.800 0.049 0.000 2.314 155 G HA2 -0.270 3.691 3.960 0.000 0.000 0.292 155 G HA3 -0.270 3.691 3.960 0.000 0.000 0.292 155 G C 0.337 175.285 174.900 0.079 0.000 1.059 155 G CA 0.805 45.945 45.100 0.067 0.000 0.982 155 G HN 0.780 nan 8.290 nan 0.000 0.505 156 T N -3.396 111.216 114.554 0.097 0.000 3.275 156 T HA 0.357 4.708 4.350 0.000 0.000 0.298 156 T C 0.512 175.294 174.700 0.136 0.000 0.988 156 T CA -0.116 62.040 62.100 0.093 0.000 0.936 156 T CB 0.162 69.064 68.868 0.056 0.000 1.159 156 T HN 0.935 nan 8.240 nan 0.000 0.519 157 Y N 2.719 123.056 120.300 0.062 0.000 2.810 157 Y HA 0.269 4.819 4.550 0.000 0.000 0.332 157 Y C -0.116 175.877 175.900 0.154 0.000 1.243 157 Y CA -0.123 58.045 58.100 0.112 0.000 1.537 157 Y CB 0.341 38.864 38.460 0.105 0.000 1.265 157 Y HN 0.134 nan 8.280 nan 0.000 0.572 158 D N 6.324 126.524 120.400 -0.332 0.000 2.456 158 D HA -0.014 4.626 4.640 0.000 0.000 0.219 158 D C 0.284 176.393 176.300 -0.318 0.000 1.126 158 D CA -0.005 53.865 54.000 -0.215 0.000 0.890 158 D CB 0.181 40.893 40.800 -0.147 0.000 1.025 158 D HN 0.780 nan 8.370 nan 0.000 0.511 159 Y N 5.464 125.654 120.300 -0.183 0.000 2.133 159 Y HA 0.005 4.555 4.550 0.000 0.000 0.287 159 Y C -1.094 174.816 175.900 0.017 0.000 1.134 159 Y CA 1.140 59.270 58.100 0.051 0.000 1.133 159 Y CB -0.965 37.636 38.460 0.236 0.000 0.987 159 Y HN 0.275 nan 8.280 nan 0.000 0.502 160 P HA -0.217 nan 4.420 nan 0.000 0.218 160 P C 1.137 178.299 177.300 -0.230 0.000 1.146 160 P CA 2.296 65.284 63.100 -0.185 0.000 0.820 160 P CB -0.136 31.537 31.700 -0.045 0.000 0.778 161 K N -1.150 119.109 120.400 -0.234 0.000 2.021 161 K HA -0.109 4.211 4.320 0.000 0.000 0.205 161 K C 1.410 177.748 176.600 -0.436 0.000 1.047 161 K CA 1.237 57.320 56.287 -0.341 0.000 0.943 161 K CB -0.366 31.892 32.500 -0.404 0.000 0.725 161 K HN 0.080 nan 8.250 nan 0.000 0.439 162 Y N 1.175 121.274 120.300 -0.334 0.000 2.490 162 Y HA 0.085 4.635 4.550 0.000 0.000 0.281 162 Y C 1.879 177.639 175.900 -0.232 0.000 1.174 162 Y CA 0.236 58.146 58.100 -0.316 0.000 1.295 162 Y CB 0.177 38.359 38.460 -0.463 0.000 1.062 162 Y HN 0.297 nan 8.280 nan 0.000 0.522 163 E N 1.012 121.075 120.200 -0.230 0.000 2.065 163 E HA -0.301 4.049 4.350 0.000 0.000 0.201 163 E C 1.376 177.899 176.600 -0.129 0.000 1.016 163 E CA 2.159 58.370 56.400 -0.314 0.000 0.818 163 E CB 0.211 29.633 29.700 -0.464 0.000 0.749 163 E HN 0.446 nan 8.360 nan 0.000 0.453 164 E N 0.195 120.329 120.200 -0.109 0.000 2.076 164 E HA -0.138 4.212 4.350 0.000 0.000 0.190 164 E C 1.818 178.408 176.600 -0.017 0.000 0.979 164 E CA 1.058 57.420 56.400 -0.062 0.000 0.807 164 E CB -0.128 29.529 29.700 -0.071 0.000 0.761 164 E HN 0.352 nan 8.360 nan 0.000 0.454 165 E N 0.251 120.450 120.200 -0.001 0.000 2.118 165 E HA -0.198 4.152 4.350 0.000 0.000 0.195 165 E C 1.604 178.281 176.600 0.127 0.000 0.992 165 E CA 1.495 57.933 56.400 0.063 0.000 0.804 165 E CB 0.032 29.785 29.700 0.088 0.000 0.741 165 E HN 0.092 nan 8.360 nan 0.000 0.458 166 S N 0.507 116.300 115.700 0.154 0.000 2.377 166 S HA -0.118 4.352 4.470 0.000 0.000 0.223 166 S C 1.714 176.330 174.600 0.025 0.000 1.030 166 S CA 1.233 59.560 58.200 0.211 0.000 0.970 166 S CB -0.108 63.300 63.200 0.347 0.000 0.830 166 S HN 0.370 nan 8.310 nan 0.000 0.473 167 K N 1.745 122.139 120.400 -0.010 0.000 2.103 167 K HA -0.052 4.268 4.320 0.000 0.000 0.207 167 K C 1.800 178.362 176.600 -0.065 0.000 1.048 167 K CA 1.327 57.573 56.287 -0.069 0.000 0.930 167 K CB -0.628 31.849 32.500 -0.039 0.000 0.716 167 K HN 0.242 nan 8.250 nan 0.000 0.444 168 L N 1.340 122.552 121.223 -0.019 0.000 2.027 168 L HA -0.145 4.195 4.340 0.000 0.000 0.206 168 L C 2.456 179.329 176.870 0.005 0.000 1.074 168 L CA 1.195 56.032 54.840 -0.004 0.000 0.745 168 L CB -0.728 41.339 42.059 0.014 0.000 0.898 168 L HN 0.324 nan 8.230 nan 0.000 0.433 169 N N 0.196 118.918 118.700 0.037 0.000 2.069 169 N HA -0.235 4.505 4.740 0.000 0.000 0.191 169 N C 2.002 177.516 175.510 0.007 0.000 1.031 169 N CA 1.416 54.517 53.050 0.084 0.000 0.852 169 N CB -0.204 38.408 38.487 0.208 0.000 1.018 169 N HN 0.290 nan 8.380 nan 0.000 0.423 170 R N 0.695 121.056 120.500 -0.232 0.000 2.115 170 R HA 0.009 4.349 4.340 0.000 0.000 0.230 170 R C 1.216 177.398 176.300 -0.198 0.000 1.111 170 R CA 1.112 56.890 56.100 -0.536 0.000 0.976 170 R CB 0.165 29.915 30.300 -0.916 0.000 0.870 170 R HN 0.257 nan 8.270 nan 0.000 0.445 171 N N 0.662 119.296 118.700 -0.110 0.000 2.436 171 N HA -0.082 4.658 4.740 0.000 0.000 0.178 171 N C 0.175 175.679 175.510 -0.011 0.000 1.026 171 N CA 0.604 53.625 53.050 -0.050 0.000 0.880 171 N CB -0.203 38.258 38.487 -0.042 0.000 1.061 171 N HN 0.430 nan 8.380 nan 0.000 0.434 172 E N 0.000 120.200 120.200 0.001 0.000 2.725 172 E HA 0.000 4.350 4.350 0.000 0.000 0.291 172 E CA 0.000 56.410 56.400 0.017 0.000 0.976 172 E CB 0.000 29.716 29.700 0.026 0.000 0.812 172 E HN 0.000 nan 8.360 nan 0.000 0.440