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 3lzg_1_D DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWTGMVDG WYGYHHQNEQ GSGYAADLKS TQNAIDEITN DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NHLEKRIENL NKKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDY HDSNVKNLYE KVRSQLKNNA KEIGNGCFEF YHKcDNTcME DATA SEQUENCE SVKNGTYDYP KYSEEAKLNR E 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 2 L N 0.810 122.041 121.223 0.012 0.000 1.989 2 L HA 0.268 4.606 4.340 -0.002 0.000 0.211 2 L C 2.150 178.894 176.870 -0.210 0.000 1.071 2 L CA 2.000 56.784 54.840 -0.094 0.000 0.749 2 L CB -0.520 41.483 42.059 -0.092 0.000 0.890 2 L HN 0.254 nan 8.230 nan 0.000 0.431 3 F N -0.157 119.777 119.950 -0.027 0.000 2.731 3 F HA 0.298 4.823 4.527 -0.002 0.000 0.304 3 F C 1.814 177.617 175.800 0.005 0.000 1.133 3 F CA 0.401 58.393 58.000 -0.013 0.000 1.380 3 F CB -0.773 38.211 39.000 -0.027 0.000 1.079 3 F HN 0.191 nan 8.300 nan 0.000 0.550 4 G N 0.433 109.286 108.800 0.087 0.000 2.244 4 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.274 4 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.274 4 G C 1.149 176.069 174.900 0.034 0.000 1.002 4 G CA 0.622 45.760 45.100 0.062 0.000 0.740 4 G HN 0.579 nan 8.290 nan 0.000 0.516 5 A N -0.553 122.203 122.820 -0.107 0.000 1.941 5 A HA 0.628 4.947 4.320 -0.002 0.000 0.214 5 A C 1.208 178.472 177.584 -0.533 0.000 1.368 5 A CA 0.616 52.303 52.037 -0.583 0.000 0.651 5 A CB 0.143 18.848 19.000 -0.491 0.000 1.064 5 A HN 0.637 nan 8.150 nan 0.000 0.492 6 I N 0.514 120.895 120.570 -0.315 0.000 2.587 6 I HA 0.232 4.401 4.170 -0.002 0.000 0.284 6 I C 1.294 177.297 176.117 -0.190 0.000 1.134 6 I CA 0.685 61.831 61.300 -0.255 0.000 1.410 6 I CB 0.725 38.620 38.000 -0.175 0.000 1.392 6 I HN 0.642 nan 8.210 nan 0.000 0.545 7 A N 4.432 127.137 122.820 -0.192 0.000 2.861 7 A HA -0.189 4.129 4.320 -0.002 0.000 0.261 7 A C 1.042 178.558 177.584 -0.114 0.000 1.351 7 A CA 1.177 53.135 52.037 -0.133 0.000 0.904 7 A CB -2.130 16.814 19.000 -0.094 0.000 1.076 7 A HN 0.969 nan 8.150 nan 0.000 0.729 8 G N -1.105 107.601 108.800 -0.157 0.000 2.887 8 G HA2 0.465 4.424 3.960 -0.002 0.000 0.210 8 G HA3 0.465 4.424 3.960 -0.002 0.000 0.210 8 G C 0.810 175.659 174.900 -0.086 0.000 1.964 8 G CA 0.332 45.373 45.100 -0.098 0.000 0.738 8 G HN 1.112 nan 8.290 nan 0.000 0.790 9 F N 0.643 120.514 119.950 -0.132 0.000 2.325 9 F HA 0.402 4.928 4.527 -0.002 0.000 0.299 9 F C 1.108 176.795 175.800 -0.188 0.000 1.090 9 F CA 0.146 58.046 58.000 -0.167 0.000 1.392 9 F CB -0.198 38.674 39.000 -0.213 0.000 1.053 9 F HN -0.086 nan 8.300 nan 0.000 0.521 10 I N 1.745 121.940 120.570 -0.625 0.000 2.243 10 I HA 0.131 4.299 4.170 -0.002 0.000 0.289 10 I C 1.000 176.935 176.117 -0.303 0.000 1.140 10 I CA -0.227 60.800 61.300 -0.456 0.000 1.289 10 I CB 0.240 37.877 38.000 -0.606 0.000 1.498 10 I HN 0.088 nan 8.210 nan 0.000 0.561 11 E N 3.160 123.255 120.200 -0.175 0.000 2.245 11 E HA -0.205 4.143 4.350 -0.002 0.000 0.217 11 E C 1.045 177.571 176.600 -0.124 0.000 1.069 11 E CA 1.994 58.324 56.400 -0.117 0.000 0.877 11 E CB 0.121 29.784 29.700 -0.062 0.000 0.757 11 E HN 0.805 nan 8.360 nan 0.000 0.464 12 G N -2.714 106.000 108.800 -0.143 0.000 2.708 12 G HA2 0.590 4.549 3.960 -0.002 0.000 0.289 12 G HA3 0.590 4.549 3.960 -0.002 0.000 0.289 12 G C -0.514 174.251 174.900 -0.224 0.000 1.416 12 G CA -0.462 44.556 45.100 -0.136 0.000 0.829 12 G HN 0.267 nan 8.290 nan 0.000 0.480 13 G N -1.384 107.311 108.800 -0.175 0.000 2.477 13 G HA2 0.497 4.455 3.960 -0.002 0.000 0.304 13 G HA3 0.497 4.455 3.960 -0.002 0.000 0.304 13 G C -0.948 173.928 174.900 -0.040 0.000 1.175 13 G CA -0.539 44.435 45.100 -0.210 0.000 0.907 13 G HN 0.390 nan 8.290 nan 0.000 0.509 14 W N 1.385 122.672 121.300 -0.021 0.000 2.314 14 W HA 0.323 4.981 4.660 -0.002 0.000 0.310 14 W C 1.326 177.761 176.519 -0.139 0.000 1.075 14 W CA -0.948 56.369 57.345 -0.046 0.000 1.253 14 W CB 0.586 30.048 29.460 0.004 0.000 1.238 14 W HN 0.721 nan 8.180 nan 0.000 0.440 15 T N -1.181 113.421 114.554 0.080 0.000 2.951 15 T HA -0.087 4.261 4.350 -0.002 0.000 0.268 15 T C 1.913 176.528 174.700 -0.140 0.000 1.073 15 T CA 1.360 63.450 62.100 -0.017 0.000 1.134 15 T CB -0.161 68.707 68.868 -0.000 0.000 0.884 15 T HN 0.472 nan 8.240 nan 0.000 0.479 16 G N 0.585 109.177 108.800 -0.346 0.000 2.625 16 G HA2 0.087 4.045 3.960 -0.002 0.000 0.214 16 G HA3 0.087 4.045 3.960 -0.002 0.000 0.214 16 G C 0.688 175.054 174.900 -0.889 0.000 1.132 16 G CA -0.127 44.517 45.100 -0.759 0.000 0.782 16 G HN 0.556 nan 8.290 nan 0.000 0.538 17 M N 1.669 120.977 119.600 -0.486 0.000 2.901 17 M HA 0.322 4.800 4.480 -0.002 0.000 0.294 17 M C 0.693 176.966 176.300 -0.046 0.000 1.255 17 M CA -0.402 54.802 55.300 -0.160 0.000 1.274 17 M CB 1.032 33.716 32.600 0.139 0.000 1.173 17 M HN -0.082 nan 8.290 nan 0.000 0.525 18 V N 1.678 121.556 119.914 -0.060 0.000 2.548 18 V HA -0.179 3.939 4.120 -0.002 0.000 0.249 18 V C 1.722 177.795 176.094 -0.034 0.000 1.055 18 V CA 1.458 63.733 62.300 -0.041 0.000 1.065 18 V CB -0.522 31.277 31.823 -0.039 0.000 0.681 18 V HN 0.707 nan 8.190 nan 0.000 0.462 19 D N 0.724 121.121 120.400 -0.005 0.000 2.170 19 D HA -0.101 4.538 4.640 -0.002 0.000 0.193 19 D C 1.002 177.287 176.300 -0.025 0.000 1.004 19 D CA 2.027 56.032 54.000 0.008 0.000 0.860 19 D CB 0.119 40.957 40.800 0.064 0.000 0.931 19 D HN 0.580 nan 8.370 nan 0.000 0.448 20 G N -2.493 106.289 108.800 -0.031 0.000 2.427 20 G HA2 0.132 4.091 3.960 -0.002 0.000 0.306 20 G HA3 0.132 4.091 3.960 -0.002 0.000 0.306 20 G C -0.442 174.421 174.900 -0.061 0.000 1.280 20 G CA -0.326 44.714 45.100 -0.099 0.000 0.837 20 G HN -0.041 nan 8.290 nan 0.000 0.482 21 W N -0.043 121.074 121.300 -0.304 0.000 2.407 21 W HA 0.244 4.902 4.660 -0.002 0.000 0.305 21 W C 0.250 176.424 176.519 -0.575 0.000 1.196 21 W CA 0.935 57.931 57.345 -0.580 0.000 1.311 21 W CB -0.400 28.462 29.460 -0.997 0.000 1.135 21 W HN 0.352 nan 8.180 nan 0.000 0.514 22 Y N -0.834 119.566 120.300 0.166 0.000 2.373 22 Y HA 0.691 5.240 4.550 -0.002 0.000 0.336 22 Y C 0.552 176.440 175.900 -0.021 0.000 0.979 22 Y CA -0.867 57.240 58.100 0.013 0.000 1.080 22 Y CB 1.045 39.474 38.460 -0.052 0.000 1.190 22 Y HN -0.110 nan 8.280 nan 0.000 0.446 23 G N 0.941 109.809 108.800 0.113 0.000 2.871 23 G HA2 0.602 4.560 3.960 -0.002 0.000 0.282 23 G HA3 0.602 4.560 3.960 -0.002 0.000 0.282 23 G C -1.989 172.935 174.900 0.039 0.000 1.212 23 G CA -0.828 44.277 45.100 0.009 0.000 0.812 23 G HN 0.427 nan 8.290 nan 0.000 0.547 24 Y N -1.415 119.210 120.300 0.542 0.000 2.693 24 Y HA 0.760 5.309 4.550 -0.002 0.000 0.331 24 Y C -0.334 175.819 175.900 0.421 0.000 1.092 24 Y CA -0.770 57.666 58.100 0.560 0.000 1.131 24 Y CB 2.266 40.922 38.460 0.327 0.000 1.318 24 Y HN 0.727 nan 8.280 nan 0.000 0.510 25 H N 0.823 120.076 119.070 0.305 0.000 3.096 25 H HA 0.274 4.828 4.556 -0.002 0.000 0.335 25 H C -1.333 174.018 175.328 0.039 0.000 0.990 25 H CA -0.727 55.225 56.048 -0.159 0.000 1.393 25 H CB 0.574 29.818 29.762 -0.862 0.000 1.742 25 H HN 0.744 nan 8.280 nan 0.000 0.501 26 H N 3.190 122.089 119.070 -0.285 0.000 2.502 26 H HA 0.477 5.032 4.556 -0.002 0.000 0.338 26 H C -0.994 174.204 175.328 -0.216 0.000 1.155 26 H CA -1.063 54.895 56.048 -0.149 0.000 1.237 26 H CB 2.189 31.854 29.762 -0.161 0.000 1.534 26 H HN 0.592 nan 8.280 nan 0.000 0.523 27 Q N 2.713 122.396 119.800 -0.194 0.000 2.709 27 Q HA 0.200 4.539 4.340 -0.002 0.000 0.232 27 Q C -1.308 174.627 176.000 -0.108 0.000 0.856 27 Q CA -0.520 55.154 55.803 -0.215 0.000 0.788 27 Q CB 0.644 29.336 28.738 -0.077 0.000 1.386 27 Q HN 0.927 nan 8.270 nan 0.000 0.453 28 N N 1.752 120.384 118.700 -0.115 0.000 2.297 28 N HA 0.325 5.063 4.740 -0.002 0.000 0.173 28 N C 0.124 175.592 175.510 -0.070 0.000 1.566 28 N CA 0.017 53.017 53.050 -0.085 0.000 1.092 28 N CB 0.149 38.587 38.487 -0.081 0.000 1.459 28 N HN 0.288 nan 8.380 nan 0.000 0.310 29 E N -0.721 119.447 120.200 -0.053 0.000 2.332 29 E HA 0.065 4.414 4.350 -0.002 0.000 0.202 29 E C -0.142 176.439 176.600 -0.032 0.000 0.877 29 E CA 0.345 56.722 56.400 -0.039 0.000 0.979 29 E CB 0.166 29.848 29.700 -0.029 0.000 0.969 29 E HN 0.590 nan 8.360 nan 0.000 0.495 30 Q N 0.836 120.623 119.800 -0.021 0.000 2.730 30 Q HA 0.429 4.768 4.340 -0.002 0.000 0.244 30 Q C -0.027 175.978 176.000 0.008 0.000 1.176 30 Q CA -0.216 55.581 55.803 -0.009 0.000 1.024 30 Q CB 0.198 28.933 28.738 -0.005 0.000 1.215 30 Q HN 0.135 nan 8.270 nan 0.000 0.542 31 G N 1.909 110.691 108.800 -0.031 0.000 2.778 31 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.686 31 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.686 31 G C -0.518 174.265 174.900 -0.195 0.000 1.309 31 G CA -0.166 44.898 45.100 -0.059 0.000 0.904 31 G HN 1.157 nan 8.290 nan 0.000 0.593 32 S N 1.268 116.748 115.700 -0.367 0.000 2.536 32 S HA 1.059 5.527 4.470 -0.002 0.000 0.298 32 S C 0.457 174.655 174.600 -0.670 0.000 1.083 32 S CA 0.444 58.163 58.200 -0.802 0.000 0.995 32 S CB 2.557 65.445 63.200 -0.521 0.000 1.058 32 S HN 2.720 nan 8.310 nan 0.000 0.488 33 G N 0.754 108.957 108.800 -0.995 0.000 2.321 33 G HA2 0.471 4.429 3.960 -0.002 0.000 0.296 33 G HA3 0.471 4.429 3.960 -0.002 0.000 0.296 33 G C -2.059 172.416 174.900 -0.709 0.000 1.287 33 G CA -0.925 43.758 45.100 -0.695 0.000 0.846 33 G HN 0.713 nan 8.290 nan 0.000 0.508 34 Y N -0.472 119.722 120.300 -0.177 0.000 2.496 34 Y HA 0.780 5.329 4.550 -0.002 0.000 0.331 34 Y C 0.516 176.455 175.900 0.066 0.000 1.140 34 Y CA -0.546 57.526 58.100 -0.046 0.000 1.166 34 Y CB 2.376 40.830 38.460 -0.011 0.000 1.249 34 Y HN 0.936 nan 8.280 nan 0.000 0.479 35 A N 0.985 123.997 122.820 0.319 0.000 2.491 35 A HA 0.728 5.046 4.320 -0.002 0.000 0.293 35 A C -0.845 176.932 177.584 0.323 0.000 1.047 35 A CA -0.575 51.612 52.037 0.251 0.000 0.735 35 A CB 0.397 19.495 19.000 0.163 0.000 1.281 35 A HN 1.012 nan 8.150 nan 0.000 0.398 36 A N 1.329 124.289 122.820 0.233 0.000 2.386 36 A HA 0.497 4.815 4.320 -0.002 0.000 0.246 36 A C 0.058 177.781 177.584 0.231 0.000 1.089 36 A CA 0.438 52.596 52.037 0.201 0.000 0.790 36 A CB 0.059 19.130 19.000 0.119 0.000 1.042 36 A HN 0.889 nan 8.150 nan 0.000 0.497 37 D N 0.792 121.301 120.400 0.182 0.000 2.396 37 D HA 0.432 5.071 4.640 -0.002 0.000 0.225 37 D C 0.893 177.303 176.300 0.183 0.000 1.121 37 D CA -0.325 53.812 54.000 0.229 0.000 0.853 37 D CB 0.281 41.159 40.800 0.130 0.000 1.043 37 D HN 0.373 nan 8.370 nan 0.000 0.500 38 L N 3.190 124.509 121.223 0.158 0.000 2.017 38 L HA -0.050 4.288 4.340 -0.002 0.000 0.208 38 L C 1.908 178.850 176.870 0.120 0.000 1.073 38 L CA 0.875 55.783 54.840 0.114 0.000 0.745 38 L CB -0.312 41.799 42.059 0.087 0.000 0.894 38 L HN 0.364 nan 8.230 nan 0.000 0.432 39 K N -0.145 120.330 120.400 0.126 0.000 3.077 39 K HA -0.045 4.274 4.320 -0.002 0.000 0.269 39 K C 0.806 177.482 176.600 0.126 0.000 0.973 39 K CA 0.634 56.990 56.287 0.114 0.000 1.162 39 K CB -0.050 32.512 32.500 0.103 0.000 1.079 39 K HN 0.456 nan 8.250 nan 0.000 0.456 40 S N -4.304 111.492 115.700 0.160 0.000 3.299 40 S HA -0.057 4.412 4.470 -0.002 0.000 0.213 40 S C 1.522 176.314 174.600 0.321 0.000 0.997 40 S CA -0.152 58.167 58.200 0.199 0.000 1.189 40 S CB -0.017 63.285 63.200 0.169 0.000 1.106 40 S HN 0.134 nan 8.310 nan 0.000 0.403 41 T N 2.361 117.091 114.554 0.294 0.000 2.746 41 T HA -0.048 4.300 4.350 -0.002 0.000 0.267 41 T C 1.814 176.609 174.700 0.159 0.000 1.039 41 T CA 2.015 64.253 62.100 0.230 0.000 1.142 41 T CB -0.473 68.446 68.868 0.085 0.000 0.866 41 T HN 0.413 nan 8.240 nan 0.000 0.444 42 Q N 1.581 121.449 119.800 0.112 0.000 2.050 42 Q HA -0.056 4.283 4.340 -0.002 0.000 0.202 42 Q C 2.237 178.312 176.000 0.126 0.000 0.980 42 Q CA 1.483 57.332 55.803 0.077 0.000 0.840 42 Q CB -0.534 28.238 28.738 0.056 0.000 0.898 42 Q HN 0.427 nan 8.270 nan 0.000 0.424 43 N N -0.211 118.587 118.700 0.162 0.000 2.036 43 N HA -0.215 4.524 4.740 -0.002 0.000 0.195 43 N C 1.598 177.274 175.510 0.275 0.000 1.037 43 N CA 1.678 54.839 53.050 0.184 0.000 0.855 43 N CB -0.400 38.189 38.487 0.170 0.000 1.033 43 N HN 0.388 nan 8.380 nan 0.000 0.423 44 A N 1.890 124.952 122.820 0.403 0.000 1.873 44 A HA -0.147 4.171 4.320 -0.002 0.000 0.218 44 A C 2.361 180.298 177.584 0.588 0.000 1.193 44 A CA 1.201 53.616 52.037 0.630 0.000 0.629 44 A CB -0.837 18.671 19.000 0.846 0.000 0.826 44 A HN 0.239 nan 8.150 nan 0.000 0.447 45 I N -0.200 120.612 120.570 0.403 0.000 2.163 45 I HA -0.275 3.894 4.170 -0.002 0.000 0.243 45 I C 1.964 178.170 176.117 0.149 0.000 1.085 45 I CA 1.746 63.150 61.300 0.174 0.000 1.347 45 I CB -0.575 37.358 38.000 -0.112 0.000 1.044 45 I HN 0.315 nan 8.210 nan 0.000 0.408 46 D N 0.625 121.100 120.400 0.126 0.000 2.117 46 D HA -0.170 4.469 4.640 -0.002 0.000 0.197 46 D C 2.113 178.462 176.300 0.081 0.000 0.987 46 D CA 1.268 55.319 54.000 0.085 0.000 0.829 46 D CB -0.196 40.649 40.800 0.075 0.000 0.961 46 D HN 0.444 nan 8.370 nan 0.000 0.460 47 E N 0.121 120.386 120.200 0.109 0.000 2.028 47 E HA -0.099 4.249 4.350 -0.002 0.000 0.190 47 E C 2.242 178.830 176.600 -0.019 0.000 0.984 47 E CA 0.313 56.733 56.400 0.032 0.000 0.800 47 E CB 0.120 29.840 29.700 0.033 0.000 0.758 47 E HN 0.165 nan 8.360 nan 0.000 0.448 48 I N 1.817 122.423 120.570 0.059 0.000 2.208 48 I HA -0.239 3.930 4.170 -0.002 0.000 0.245 48 I C 2.802 178.963 176.117 0.073 0.000 1.097 48 I CA 1.810 63.150 61.300 0.066 0.000 1.363 48 I CB -1.756 36.411 38.000 0.278 0.000 1.051 48 I HN 0.250 nan 8.210 nan 0.000 0.413 49 T N -0.829 113.779 114.554 0.091 0.000 2.720 49 T HA -0.252 4.097 4.350 -0.002 0.000 0.268 49 T C 1.734 176.449 174.700 0.025 0.000 1.037 49 T CA 1.905 64.038 62.100 0.054 0.000 1.144 49 T CB -0.930 67.962 68.868 0.040 0.000 0.864 49 T HN 0.269 nan 8.240 nan 0.000 0.444 50 N N 1.510 120.219 118.700 0.015 0.000 2.104 50 N HA -0.135 4.604 4.740 -0.002 0.000 0.190 50 N C 1.864 177.365 175.510 -0.014 0.000 1.024 50 N CA 1.580 54.629 53.050 -0.001 0.000 0.853 50 N CB -0.302 38.181 38.487 -0.006 0.000 1.008 50 N HN 0.594 nan 8.380 nan 0.000 0.424 51 K N -0.197 120.184 120.400 -0.032 0.000 2.063 51 K HA -0.106 4.212 4.320 -0.002 0.000 0.208 51 K C 1.633 178.222 176.600 -0.019 0.000 1.048 51 K CA 1.321 57.581 56.287 -0.044 0.000 0.928 51 K CB -0.156 32.292 32.500 -0.087 0.000 0.713 51 K HN 0.033 nan 8.250 nan 0.000 0.442 52 V N 1.993 121.906 119.914 -0.001 0.000 2.270 52 V HA -0.247 3.871 4.120 -0.002 0.000 0.245 52 V C 1.926 178.023 176.094 0.004 0.000 1.043 52 V CA 2.006 64.311 62.300 0.009 0.000 1.014 52 V CB -0.678 31.161 31.823 0.026 0.000 0.645 52 V HN 0.434 nan 8.190 nan 0.000 0.447 53 N N 0.333 119.035 118.700 0.004 0.000 2.149 53 N HA -0.138 4.600 4.740 -0.002 0.000 0.188 53 N C 2.056 177.566 175.510 -0.001 0.000 1.019 53 N CA 1.736 54.786 53.050 0.001 0.000 0.857 53 N CB -0.425 38.063 38.487 0.002 0.000 0.997 53 N HN 0.410 nan 8.380 nan 0.000 0.426 54 S N 0.526 116.224 115.700 -0.002 0.000 2.348 54 S HA -0.049 4.420 4.470 -0.002 0.000 0.221 54 S C 2.293 176.895 174.600 0.003 0.000 1.033 54 S CA 0.858 59.057 58.200 -0.001 0.000 1.010 54 S CB -0.316 62.880 63.200 -0.007 0.000 0.891 54 S HN 0.092 nan 8.310 nan 0.000 0.442 55 V N 1.989 121.904 119.914 0.002 0.000 2.343 55 V HA -0.170 3.949 4.120 -0.002 0.000 0.247 55 V C 2.032 178.129 176.094 0.004 0.000 1.051 55 V CA 1.550 63.855 62.300 0.008 0.000 1.036 55 V CB -0.670 31.156 31.823 0.006 0.000 0.654 55 V HN 0.422 nan 8.190 nan 0.000 0.451 56 I N -0.202 120.366 120.570 -0.004 0.000 2.206 56 I HA -0.165 4.004 4.170 -0.002 0.000 0.239 56 I C 2.503 178.610 176.117 -0.016 0.000 1.078 56 I CA 1.492 62.784 61.300 -0.014 0.000 1.367 56 I CB -0.380 37.613 38.000 -0.013 0.000 1.078 56 I HN 0.284 nan 8.210 nan 0.000 0.413 57 E N 0.688 120.883 120.200 -0.009 0.000 2.268 57 E HA -0.160 4.188 4.350 -0.002 0.000 0.195 57 E C 1.743 178.341 176.600 -0.004 0.000 0.995 57 E CA 0.543 56.938 56.400 -0.008 0.000 0.836 57 E CB 0.108 29.806 29.700 -0.004 0.000 0.763 57 E HN 0.205 nan 8.360 nan 0.000 0.491 58 K N 0.163 120.565 120.400 0.004 0.000 2.439 58 K HA -0.049 4.269 4.320 -0.002 0.000 0.197 58 K C 1.733 178.344 176.600 0.017 0.000 1.041 58 K CA 0.521 56.817 56.287 0.015 0.000 0.970 58 K CB -0.073 32.442 32.500 0.025 0.000 0.773 58 K HN 0.162 nan 8.250 nan 0.000 0.479 59 M N 1.010 120.608 119.600 -0.005 0.000 2.074 59 M HA -0.142 4.336 4.480 -0.002 0.000 0.259 59 M C 1.245 177.523 176.300 -0.036 0.000 1.079 59 M CA 1.587 56.867 55.300 -0.033 0.000 1.119 59 M CB -0.369 32.175 32.600 -0.094 0.000 1.297 59 M HN 0.324 nan 8.290 nan 0.000 0.416 60 N N -0.586 118.090 118.700 -0.040 0.000 3.348 60 N HA -0.306 4.432 4.740 -0.002 0.000 0.192 60 N C -0.150 175.332 175.510 -0.046 0.000 0.298 60 N CA 3.627 56.659 53.050 -0.031 0.000 2.113 60 N CB -1.469 37.012 38.487 -0.009 0.000 1.347 60 N HN 0.980 nan 8.380 nan 0.000 0.389 61 T N -1.992 112.540 114.554 -0.036 0.000 0.541 61 T HA -0.195 4.153 4.350 -0.002 0.000 0.774 61 T C -0.259 174.433 174.700 -0.013 0.000 0.992 61 T CA 1.495 63.571 62.100 -0.041 0.000 4.077 61 T CB -0.905 67.904 68.868 -0.098 0.000 2.303 61 T HN 0.862 nan 8.240 nan 0.000 0.398 62 Q N 1.612 121.413 119.800 0.003 0.000 2.194 62 Q HA 0.664 5.003 4.340 -0.002 0.000 0.245 62 Q C -0.364 175.681 176.000 0.074 0.000 0.993 62 Q CA -1.060 54.775 55.803 0.053 0.000 0.930 62 Q CB 1.128 29.907 28.738 0.068 0.000 1.238 62 Q HN 0.739 nan 8.270 nan 0.000 0.486 63 F N 1.174 121.118 119.950 -0.010 0.000 2.472 63 F HA 0.259 4.784 4.527 -0.003 0.000 0.364 63 F C -0.554 175.245 175.800 -0.001 0.000 1.090 63 F CA 0.502 58.497 58.000 -0.009 0.000 1.188 63 F CB 0.838 39.834 39.000 -0.007 0.000 1.105 63 F HN 0.426 nan 8.300 nan 0.000 0.536 64 T N 4.462 119.060 114.554 0.074 0.000 2.906 64 T HA 0.553 4.901 4.350 -0.002 0.000 0.295 64 T C 0.389 175.114 174.700 0.043 0.000 1.075 64 T CA -0.163 61.992 62.100 0.092 0.000 1.005 64 T CB 1.832 70.721 68.868 0.035 0.000 1.136 64 T HN 0.577 nan 8.240 nan 0.000 0.498 65 A N 0.546 123.415 122.820 0.081 0.000 2.014 65 A HA 0.497 4.815 4.320 -0.002 0.000 0.210 65 A C 1.615 179.213 177.584 0.023 0.000 1.188 65 A CA 1.025 53.095 52.037 0.055 0.000 0.731 65 A CB -0.433 18.613 19.000 0.075 0.000 0.858 65 A HN 0.994 nan 8.150 nan 0.000 0.464 66 V N -1.496 118.442 119.914 0.041 0.000 0.582 66 V HA -0.292 3.827 4.120 -0.002 0.000 0.092 66 V C 1.510 177.630 176.094 0.043 0.000 1.874 66 V CA 1.483 63.814 62.300 0.051 0.000 3.418 66 V CB -2.194 29.652 31.823 0.039 0.000 0.707 66 V HN 1.155 nan 8.190 nan 0.000 0.732 67 G N 2.749 111.560 108.800 0.018 0.000 2.380 67 G HA2 0.429 4.387 3.960 -0.002 0.000 0.242 67 G HA3 0.429 4.387 3.960 -0.002 0.000 0.242 67 G C -0.408 174.468 174.900 -0.039 0.000 1.298 67 G CA 0.286 45.387 45.100 0.000 0.000 0.878 67 G HN 0.479 nan 8.290 nan 0.000 0.542 68 K N 1.664 122.014 120.400 -0.082 0.000 2.385 68 K HA 0.427 4.746 4.320 -0.002 0.000 0.248 68 K C -0.453 175.910 176.600 -0.394 0.000 0.955 68 K CA -0.621 55.499 56.287 -0.278 0.000 0.816 68 K CB 2.891 35.213 32.500 -0.297 0.000 1.250 68 K HN 0.654 nan 8.250 nan 0.000 0.434 69 E N 1.359 121.195 120.200 -0.607 0.000 2.222 69 E HA 0.556 4.904 4.350 -0.002 0.000 0.267 69 E C -1.168 175.047 176.600 -0.641 0.000 0.884 69 E CA -0.674 55.479 56.400 -0.412 0.000 0.764 69 E CB 1.475 31.050 29.700 -0.207 0.000 1.169 69 E HN 0.235 nan 8.360 nan 0.000 0.413 70 F N 1.386 121.352 119.950 0.026 0.000 2.596 70 F HA 0.182 4.708 4.527 -0.002 0.000 0.311 70 F C 0.312 176.138 175.800 0.043 0.000 1.116 70 F CA -1.270 56.747 58.000 0.028 0.000 0.957 70 F CB 1.238 40.249 39.000 0.018 0.000 1.250 70 F HN 0.414 nan 8.300 nan 0.000 0.444 71 N N 0.904 119.751 118.700 0.244 0.000 2.263 71 N HA -0.020 4.718 4.740 -0.002 0.000 0.239 71 N C 1.208 176.851 175.510 0.221 0.000 1.317 71 N CA 0.105 53.287 53.050 0.220 0.000 0.909 71 N CB 0.131 38.752 38.487 0.224 0.000 1.171 71 N HN 0.723 nan 8.380 nan 0.000 0.492 72 H N -0.893 118.209 119.070 0.054 0.000 2.489 72 H HA -0.023 4.532 4.556 -0.002 0.000 0.293 72 H C 0.745 176.088 175.328 0.024 0.000 1.066 72 H CA 1.129 57.199 56.048 0.036 0.000 1.305 72 H CB -0.319 29.458 29.762 0.026 0.000 1.386 72 H HN 0.504 nan 8.280 nan 0.000 0.551 73 L N 0.715 121.686 121.223 -0.419 0.000 2.928 73 L HA 0.239 4.578 4.340 -0.002 0.000 0.246 73 L C 0.402 177.184 176.870 -0.148 0.000 1.239 73 L CA 0.176 54.804 54.840 -0.353 0.000 1.035 73 L CB 0.395 42.186 42.059 -0.446 0.000 1.360 73 L HN 0.135 nan 8.230 nan 0.000 0.529 74 E N -0.761 119.390 120.200 -0.083 0.000 2.876 74 E HA 0.000 4.349 4.350 -0.002 0.000 0.208 74 E C 1.138 177.637 176.600 -0.169 0.000 0.981 74 E CA -0.145 56.203 56.400 -0.087 0.000 1.174 74 E CB 0.747 30.468 29.700 0.035 0.000 1.047 74 E HN 0.026 nan 8.360 nan 0.000 0.477 75 K N 1.375 121.703 120.400 -0.120 0.000 2.103 75 K HA -0.127 4.191 4.320 -0.002 0.000 0.207 75 K C 1.676 178.177 176.600 -0.165 0.000 1.048 75 K CA 1.514 57.731 56.287 -0.116 0.000 0.930 75 K CB 0.102 32.563 32.500 -0.065 0.000 0.716 75 K HN 0.062 nan 8.250 nan 0.000 0.444 76 R N 0.013 120.412 120.500 -0.168 0.000 2.090 76 R HA 0.020 4.358 4.340 -0.002 0.000 0.228 76 R C 2.365 178.520 176.300 -0.242 0.000 1.110 76 R CA 1.626 57.628 56.100 -0.163 0.000 0.973 76 R CB -0.531 29.696 30.300 -0.121 0.000 0.869 76 R HN 0.435 nan 8.270 nan 0.000 0.440 77 I N -1.633 118.715 120.570 -0.369 0.000 2.617 77 I HA -0.040 4.128 4.170 -0.002 0.000 0.256 77 I C 1.989 177.577 176.117 -0.881 0.000 1.167 77 I CA 1.191 62.156 61.300 -0.560 0.000 1.469 77 I CB -0.285 37.419 38.000 -0.492 0.000 1.098 77 I HN 0.065 nan 8.210 nan 0.000 0.436 78 E N 1.865 121.527 120.200 -0.896 0.000 2.031 78 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 78 E C 1.898 178.379 176.600 -0.198 0.000 0.994 78 E CA 1.523 57.620 56.400 -0.506 0.000 0.800 78 E CB -0.026 29.571 29.700 -0.171 0.000 0.752 78 E HN 0.527 nan 8.360 nan 0.000 0.447 79 N N 0.786 119.383 118.700 -0.171 0.000 2.166 79 N HA -0.167 4.571 4.740 -0.002 0.000 0.186 79 N C 1.900 177.351 175.510 -0.098 0.000 1.019 79 N CA 0.614 53.604 53.050 -0.100 0.000 0.856 79 N CB -0.298 38.139 38.487 -0.083 0.000 0.993 79 N HN 0.149 nan 8.380 nan 0.000 0.426 80 L N 1.697 122.839 121.223 -0.135 0.000 2.046 80 L HA -0.081 4.258 4.340 -0.002 0.000 0.208 80 L C 1.805 178.630 176.870 -0.074 0.000 1.077 80 L CA 1.692 56.469 54.840 -0.106 0.000 0.747 80 L CB -1.128 40.861 42.059 -0.115 0.000 0.896 80 L HN 0.051 nan 8.230 nan 0.000 0.432 81 N N -0.144 118.525 118.700 -0.052 0.000 2.149 81 N HA -0.254 4.485 4.740 -0.002 0.000 0.188 81 N C 1.950 177.475 175.510 0.024 0.000 1.019 81 N CA 1.649 54.728 53.050 0.048 0.000 0.857 81 N CB -0.186 38.446 38.487 0.243 0.000 0.997 81 N HN 0.401 nan 8.380 nan 0.000 0.426 82 K N 0.373 120.778 120.400 0.008 0.000 2.097 82 K HA -0.110 4.208 4.320 -0.002 0.000 0.205 82 K C 1.899 178.478 176.600 -0.035 0.000 1.050 82 K CA 0.919 57.207 56.287 0.003 0.000 0.938 82 K CB -0.064 32.439 32.500 0.006 0.000 0.718 82 K HN 0.123 nan 8.250 nan 0.000 0.442 83 K N 0.385 120.748 120.400 -0.062 0.000 2.063 83 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 83 K C 1.824 178.329 176.600 -0.158 0.000 1.048 83 K CA 1.276 57.509 56.287 -0.091 0.000 0.928 83 K CB 0.082 32.528 32.500 -0.090 0.000 0.713 83 K HN -0.045 nan 8.250 nan 0.000 0.442 84 V N 1.706 121.498 119.914 -0.203 0.000 2.270 84 V HA -0.251 3.868 4.120 -0.002 0.000 0.245 84 V C 1.738 177.574 176.094 -0.430 0.000 1.043 84 V CA 2.090 64.139 62.300 -0.419 0.000 1.014 84 V CB -0.498 31.152 31.823 -0.288 0.000 0.645 84 V HN 0.385 nan 8.190 nan 0.000 0.447 85 D N 0.284 120.604 120.400 -0.132 0.000 2.092 85 D HA -0.173 4.466 4.640 -0.002 0.000 0.193 85 D C 1.929 178.251 176.300 0.037 0.000 0.994 85 D CA 1.668 55.677 54.000 0.015 0.000 0.828 85 D CB -0.437 40.392 40.800 0.049 0.000 0.963 85 D HN 0.418 nan 8.370 nan 0.000 0.450 86 D N -0.154 120.243 120.400 -0.005 0.000 2.144 86 D HA -0.061 4.577 4.640 -0.002 0.000 0.200 86 D C 2.160 178.470 176.300 0.018 0.000 0.978 86 D CA 1.257 55.268 54.000 0.017 0.000 0.833 86 D CB -0.681 40.119 40.800 -0.001 0.000 0.961 86 D HN 0.272 nan 8.370 nan 0.000 0.470 87 G N 0.316 109.080 108.800 -0.060 0.000 2.421 87 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.216 87 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.216 87 G C 1.329 176.279 174.900 0.083 0.000 1.171 87 G CA 0.261 45.325 45.100 -0.060 0.000 0.775 87 G HN 0.133 nan 8.290 nan 0.000 0.543 88 F N 0.545 120.542 119.950 0.079 0.000 2.171 88 F HA 0.050 4.576 4.527 -0.002 0.000 0.300 88 F C 2.427 178.371 175.800 0.239 0.000 1.090 88 F CA 0.345 58.438 58.000 0.156 0.000 1.293 88 F CB -1.025 38.120 39.000 0.241 0.000 1.013 88 F HN 0.151 nan 8.300 nan 0.000 0.486 89 L N 0.425 121.861 121.223 0.354 0.000 1.994 89 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 89 L C 1.973 178.980 176.870 0.229 0.000 1.071 89 L CA 2.008 57.012 54.840 0.272 0.000 0.745 89 L CB -1.044 41.117 42.059 0.170 0.000 0.892 89 L HN -0.091 nan 8.230 nan 0.000 0.431 90 D N -0.063 120.432 120.400 0.157 0.000 2.149 90 D HA -0.197 4.441 4.640 -0.002 0.000 0.198 90 D C 2.305 178.683 176.300 0.129 0.000 0.990 90 D CA 1.952 56.021 54.000 0.115 0.000 0.839 90 D CB -0.172 40.658 40.800 0.050 0.000 0.948 90 D HN 0.475 nan 8.370 nan 0.000 0.460 91 I N -0.505 120.125 120.570 0.101 0.000 2.133 91 I HA -0.236 3.933 4.170 -0.002 0.000 0.238 91 I C 2.279 178.397 176.117 0.000 0.000 1.074 91 I CA 1.092 62.388 61.300 -0.007 0.000 1.342 91 I CB -0.220 37.701 38.000 -0.132 0.000 1.053 91 I HN 0.077 nan 8.210 nan 0.000 0.404 92 W N 0.699 122.068 121.300 0.115 0.000 2.355 92 W HA -0.210 4.449 4.660 -0.002 0.000 0.309 92 W C 2.808 179.369 176.519 0.070 0.000 1.206 92 W CA 1.466 58.853 57.345 0.071 0.000 1.284 92 W CB -0.919 28.568 29.460 0.045 0.000 1.145 92 W HN 0.028 nan 8.180 nan 0.000 0.502 93 T N -0.354 114.386 114.554 0.309 0.000 2.622 93 T HA -0.353 3.996 4.350 -0.002 0.000 0.266 93 T C 1.360 176.166 174.700 0.176 0.000 1.047 93 T CA 1.829 64.052 62.100 0.206 0.000 1.159 93 T CB -1.029 67.943 68.868 0.174 0.000 0.863 93 T HN 0.161 nan 8.240 nan 0.000 0.422 94 Y N 2.485 122.828 120.300 0.071 0.000 2.181 94 Y HA -0.182 4.367 4.550 -0.002 0.000 0.288 94 Y C 2.225 178.145 175.900 0.033 0.000 1.146 94 Y CA 1.328 59.450 58.100 0.037 0.000 1.164 94 Y CB -0.450 38.018 38.460 0.014 0.000 0.982 94 Y HN 0.129 nan 8.280 nan 0.000 0.515 95 N N 0.129 118.871 118.700 0.069 0.000 2.080 95 N HA -0.134 4.604 4.740 -0.002 0.000 0.189 95 N C 2.033 177.546 175.510 0.005 0.000 1.036 95 N CA 1.656 54.704 53.050 -0.003 0.000 0.846 95 N CB -0.951 37.533 38.487 -0.006 0.000 1.015 95 N HN 0.454 nan 8.380 nan 0.000 0.423 96 A N 0.800 123.682 122.820 0.104 0.000 1.883 96 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 96 A C 2.199 179.788 177.584 0.008 0.000 1.186 96 A CA 1.804 53.896 52.037 0.091 0.000 0.624 96 A CB -0.730 18.348 19.000 0.130 0.000 0.822 96 A HN 0.296 nan 8.150 nan 0.000 0.444 97 E N -0.631 119.554 120.200 -0.025 0.000 2.077 97 E HA -0.123 4.225 4.350 -0.002 0.000 0.193 97 E C 1.895 178.420 176.600 -0.126 0.000 0.989 97 E CA 0.900 57.260 56.400 -0.066 0.000 0.800 97 E CB -0.109 29.555 29.700 -0.060 0.000 0.746 97 E HN 0.425 nan 8.360 nan 0.000 0.452 98 L N -0.107 120.980 121.223 -0.226 0.000 2.095 98 L HA -0.034 4.304 4.340 -0.002 0.000 0.204 98 L C 2.339 179.133 176.870 -0.126 0.000 1.080 98 L CA 0.937 55.631 54.840 -0.243 0.000 0.759 98 L CB -0.906 40.898 42.059 -0.425 0.000 0.914 98 L HN 0.300 nan 8.230 nan 0.000 0.439 99 L N -0.648 120.522 121.223 -0.088 0.000 2.046 99 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 99 L C 2.484 179.335 176.870 -0.031 0.000 1.077 99 L CA 1.277 56.092 54.840 -0.042 0.000 0.747 99 L CB -0.319 41.734 42.059 -0.010 0.000 0.896 99 L HN -0.084 nan 8.230 nan 0.000 0.432 100 V N -0.346 119.550 119.914 -0.029 0.000 2.255 100 V HA -0.337 3.782 4.120 -0.002 0.000 0.247 100 V C 2.442 178.522 176.094 -0.024 0.000 1.051 100 V CA 2.251 64.540 62.300 -0.019 0.000 1.018 100 V CB -0.392 31.423 31.823 -0.013 0.000 0.641 100 V HN 0.426 nan 8.190 nan 0.000 0.445 101 L N -1.252 119.948 121.223 -0.038 0.000 1.961 101 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 101 L C 2.440 179.293 176.870 -0.028 0.000 1.072 101 L CA 1.222 56.042 54.840 -0.034 0.000 0.749 101 L CB -0.792 41.239 42.059 -0.047 0.000 0.889 101 L HN 0.253 nan 8.230 nan 0.000 0.432 102 L N -0.252 120.949 121.223 -0.037 0.000 1.997 102 L HA -0.250 4.089 4.340 -0.002 0.000 0.216 102 L C 2.746 179.605 176.870 -0.018 0.000 1.074 102 L CA 1.786 56.610 54.840 -0.028 0.000 0.763 102 L CB -1.323 40.716 42.059 -0.034 0.000 0.890 102 L HN 0.298 nan 8.230 nan 0.000 0.434 103 E N -0.597 119.591 120.200 -0.020 0.000 2.106 103 E HA -0.135 4.213 4.350 -0.002 0.000 0.192 103 E C 2.015 178.606 176.600 -0.014 0.000 0.984 103 E CA 0.624 57.013 56.400 -0.020 0.000 0.806 103 E CB -0.427 29.260 29.700 -0.021 0.000 0.750 103 E HN 0.479 nan 8.360 nan 0.000 0.458 104 N N 1.073 119.769 118.700 -0.008 0.000 2.120 104 N HA -0.174 4.565 4.740 -0.002 0.000 0.188 104 N C 1.771 177.284 175.510 0.006 0.000 1.024 104 N CA 1.070 54.121 53.050 0.001 0.000 0.852 104 N CB -0.250 38.238 38.487 0.002 0.000 1.003 104 N HN 0.144 nan 8.380 nan 0.000 0.424 105 E N 1.255 121.456 120.200 0.003 0.000 2.110 105 E HA -0.044 4.305 4.350 -0.002 0.000 0.193 105 E C 1.859 178.473 176.600 0.022 0.000 0.988 105 E CA 0.999 57.406 56.400 0.011 0.000 0.804 105 E CB 0.035 29.737 29.700 0.004 0.000 0.745 105 E HN 0.177 nan 8.360 nan 0.000 0.458 106 R N -0.513 119.994 120.500 0.012 0.000 2.066 106 R HA -0.050 4.288 4.340 -0.002 0.000 0.232 106 R C 2.322 178.628 176.300 0.009 0.000 1.131 106 R CA 1.722 57.831 56.100 0.015 0.000 0.955 106 R CB -0.710 29.585 30.300 -0.009 0.000 0.851 106 R HN 0.251 nan 8.270 nan 0.000 0.432 107 T N 2.114 116.654 114.554 -0.023 0.000 2.652 107 T HA -0.122 4.226 4.350 -0.002 0.000 0.267 107 T C 1.976 176.667 174.700 -0.015 0.000 1.039 107 T CA 1.212 63.277 62.100 -0.058 0.000 1.153 107 T CB -0.236 68.608 68.868 -0.040 0.000 0.863 107 T HN 0.146 nan 8.240 nan 0.000 0.428 108 L N 0.835 122.094 121.223 0.060 0.000 2.083 108 L HA -0.130 4.208 4.340 -0.002 0.000 0.209 108 L C 2.521 179.444 176.870 0.089 0.000 1.083 108 L CA 1.154 56.058 54.840 0.106 0.000 0.752 108 L CB -0.625 41.469 42.059 0.059 0.000 0.899 108 L HN 0.178 nan 8.230 nan 0.000 0.433 109 D N -0.745 119.712 120.400 0.094 0.000 2.117 109 D HA -0.241 4.398 4.640 -0.002 0.000 0.197 109 D C 1.910 178.262 176.300 0.087 0.000 0.987 109 D CA 1.265 55.366 54.000 0.168 0.000 0.829 109 D CB -0.189 40.737 40.800 0.211 0.000 0.961 109 D HN 0.338 nan 8.370 nan 0.000 0.460 110 Y N 1.250 121.472 120.300 -0.130 0.000 2.224 110 Y HA -0.244 4.305 4.550 -0.002 0.000 0.289 110 Y C 2.332 178.043 175.900 -0.317 0.000 1.146 110 Y CA 1.698 59.639 58.100 -0.266 0.000 1.182 110 Y CB -0.250 38.030 38.460 -0.301 0.000 0.983 110 Y HN 0.096 nan 8.280 nan 0.000 0.524 111 H N -0.643 118.297 119.070 -0.216 0.000 2.357 111 H HA -0.128 4.426 4.556 -0.002 0.000 0.301 111 H C 1.942 177.067 175.328 -0.338 0.000 1.082 111 H CA 1.585 57.472 56.048 -0.267 0.000 1.342 111 H CB -0.529 29.140 29.762 -0.154 0.000 1.389 111 H HN 0.411 nan 8.280 nan 0.000 0.511 112 D N 0.207 120.539 120.400 -0.113 0.000 2.117 112 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 112 D C 2.401 178.514 176.300 -0.311 0.000 0.987 112 D CA 1.406 55.328 54.000 -0.130 0.000 0.829 112 D CB -0.038 40.798 40.800 0.060 0.000 0.961 112 D HN 0.252 nan 8.370 nan 0.000 0.460 113 S N -0.314 115.006 115.700 -0.634 0.000 2.383 113 S HA -0.124 4.345 4.470 -0.002 0.000 0.227 113 S C 1.772 175.961 174.600 -0.685 0.000 1.026 113 S CA 1.084 58.625 58.200 -1.099 0.000 0.981 113 S CB -0.218 62.086 63.200 -1.494 0.000 0.818 113 S HN 0.179 nan 8.310 nan 0.000 0.472 114 N N 1.235 119.502 118.700 -0.721 0.000 2.120 114 N HA -0.042 4.697 4.740 -0.002 0.000 0.188 114 N C 1.813 176.917 175.510 -0.678 0.000 1.024 114 N CA 1.468 54.043 53.050 -0.791 0.000 0.852 114 N CB -0.856 36.905 38.487 -1.210 0.000 1.003 114 N HN 0.318 nan 8.380 nan 0.000 0.424 115 V N 1.484 121.034 119.914 -0.606 0.000 2.358 115 V HA -0.207 3.912 4.120 -0.002 0.000 0.246 115 V C 2.421 178.415 176.094 -0.165 0.000 1.047 115 V CA 1.467 63.543 62.300 -0.372 0.000 1.035 115 V CB -0.466 31.170 31.823 -0.312 0.000 0.658 115 V HN 0.244 nan 8.190 nan 0.000 0.452 116 K N 1.344 121.660 120.400 -0.140 0.000 2.009 116 K HA -0.204 4.115 4.320 -0.002 0.000 0.210 116 K C 1.844 178.501 176.600 0.095 0.000 1.049 116 K CA 2.064 58.389 56.287 0.064 0.000 0.929 116 K CB -0.594 31.939 32.500 0.055 0.000 0.714 116 K HN 0.439 nan 8.250 nan 0.000 0.440 117 N N 0.359 119.020 118.700 -0.065 0.000 2.166 117 N HA -0.149 4.590 4.740 -0.002 0.000 0.186 117 N C 1.643 177.153 175.510 0.000 0.000 1.019 117 N CA 1.193 54.215 53.050 -0.045 0.000 0.856 117 N CB -0.308 38.100 38.487 -0.132 0.000 0.993 117 N HN 0.166 nan 8.380 nan 0.000 0.426 118 L N 0.018 121.224 121.223 -0.029 0.000 2.056 118 L HA -0.097 4.241 4.340 -0.002 0.000 0.207 118 L C 2.189 179.152 176.870 0.154 0.000 1.078 118 L CA 1.311 56.166 54.840 0.026 0.000 0.749 118 L CB -0.732 41.287 42.059 -0.067 0.000 0.901 118 L HN 0.120 nan 8.230 nan 0.000 0.433 119 Y N 0.107 120.478 120.300 0.118 0.000 2.145 119 Y HA -0.220 4.329 4.550 -0.002 0.000 0.286 119 Y C 2.480 178.542 175.900 0.270 0.000 1.145 119 Y CA 1.892 60.153 58.100 0.269 0.000 1.148 119 Y CB -0.064 38.598 38.460 0.337 0.000 0.981 119 Y HN 0.205 nan 8.280 nan 0.000 0.507 120 E N 0.697 121.018 120.200 0.202 0.000 2.085 120 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 120 E C 2.133 178.728 176.600 -0.009 0.000 0.994 120 E CA 1.326 57.777 56.400 0.084 0.000 0.801 120 E CB -0.220 29.560 29.700 0.133 0.000 0.743 120 E HN 0.535 nan 8.360 nan 0.000 0.453 121 K N 0.278 120.688 120.400 0.016 0.000 2.032 121 K HA -0.126 4.193 4.320 -0.002 0.000 0.209 121 K C 2.240 178.810 176.600 -0.049 0.000 1.048 121 K CA 1.335 57.624 56.287 0.004 0.000 0.927 121 K CB -0.110 32.416 32.500 0.042 0.000 0.712 121 K HN -0.030 nan 8.250 nan 0.000 0.441 122 V N 1.574 121.437 119.914 -0.084 0.000 2.270 122 V HA -0.272 3.847 4.120 -0.002 0.000 0.245 122 V C 2.386 178.170 176.094 -0.516 0.000 1.043 122 V CA 2.142 64.291 62.300 -0.250 0.000 1.014 122 V CB -0.607 31.121 31.823 -0.158 0.000 0.645 122 V HN 0.394 nan 8.190 nan 0.000 0.447 123 R N 0.925 121.105 120.500 -0.533 0.000 2.117 123 R HA -0.175 4.164 4.340 -0.002 0.000 0.243 123 R C 2.107 178.267 176.300 -0.234 0.000 1.143 123 R CA 2.350 58.182 56.100 -0.446 0.000 0.968 123 R CB -0.846 29.362 30.300 -0.154 0.000 0.863 123 R HN 0.438 nan 8.270 nan 0.000 0.444 124 S N 0.481 116.094 115.700 -0.146 0.000 2.368 124 S HA -0.109 4.360 4.470 -0.002 0.000 0.224 124 S C 1.894 176.468 174.600 -0.045 0.000 1.029 124 S CA 1.251 59.408 58.200 -0.071 0.000 0.988 124 S CB -0.175 63.003 63.200 -0.037 0.000 0.838 124 S HN 0.454 nan 8.310 nan 0.000 0.462 125 Q N 0.615 120.393 119.800 -0.038 0.000 2.046 125 Q HA -0.015 4.323 4.340 -0.002 0.000 0.200 125 Q C 2.278 178.406 176.000 0.213 0.000 0.975 125 Q CA 1.050 56.911 55.803 0.096 0.000 0.836 125 Q CB -0.376 28.422 28.738 0.100 0.000 0.896 125 Q HN 0.472 nan 8.270 nan 0.000 0.428 126 L N 0.269 121.468 121.223 -0.041 0.000 1.961 126 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 126 L C 0.993 177.980 176.870 0.194 0.000 1.072 126 L CA 0.914 55.747 54.840 -0.012 0.000 0.749 126 L CB -0.568 41.181 42.059 -0.517 0.000 0.889 126 L HN 0.144 nan 8.230 nan 0.000 0.432 127 K N -0.882 119.533 120.400 0.026 0.000 1.909 127 K HA -0.305 4.013 4.320 -0.002 0.000 0.242 127 K C 0.968 177.678 176.600 0.183 0.000 1.617 127 K CA 1.662 57.984 56.287 0.059 0.000 0.522 127 K CB -1.593 30.866 32.500 -0.067 0.000 0.770 127 K HN 0.212 nan 8.250 nan 0.000 0.792 128 N N 1.647 120.516 118.700 0.282 0.000 2.184 128 N HA -0.183 4.556 4.740 -0.002 0.000 0.190 128 N C 1.529 177.296 175.510 0.429 0.000 1.011 128 N CA 1.626 54.883 53.050 0.344 0.000 0.867 128 N CB -0.336 38.361 38.487 0.351 0.000 0.993 128 N HN 0.352 nan 8.380 nan 0.000 0.433 129 N N 0.219 119.194 118.700 0.458 0.000 2.184 129 N HA -0.094 4.644 4.740 -0.002 0.000 0.190 129 N C 0.300 176.011 175.510 0.335 0.000 1.011 129 N CA 0.611 53.923 53.050 0.438 0.000 0.867 129 N CB 0.087 38.881 38.487 0.511 0.000 0.993 129 N HN 0.174 nan 8.380 nan 0.000 0.433 130 A N 0.392 123.240 122.820 0.048 0.000 2.449 130 A HA 0.373 4.691 4.320 -0.002 0.000 0.302 130 A C -0.835 176.616 177.584 -0.222 0.000 1.048 130 A CA -0.675 51.165 52.037 -0.329 0.000 0.708 130 A CB 1.580 20.071 19.000 -0.848 0.000 1.274 130 A HN 0.011 nan 8.150 nan 0.000 0.410 131 K N 1.697 121.805 120.400 -0.486 0.000 2.276 131 K HA 0.231 4.549 4.320 -0.002 0.000 0.283 131 K C -0.523 176.043 176.600 -0.058 0.000 1.044 131 K CA -0.102 56.029 56.287 -0.261 0.000 0.944 131 K CB 0.527 32.745 32.500 -0.471 0.000 1.012 131 K HN 0.759 nan 8.250 nan 0.000 0.472 132 E N 4.180 124.399 120.200 0.031 0.000 2.166 132 E HA 0.036 4.385 4.350 -0.002 0.000 0.279 132 E C 0.394 176.953 176.600 -0.067 0.000 1.095 132 E CA -0.101 56.284 56.400 -0.025 0.000 0.888 132 E CB 0.302 30.023 29.700 0.035 0.000 1.041 132 E HN 0.510 nan 8.360 nan 0.000 0.414 133 I N 0.631 121.136 120.570 -0.109 0.000 3.914 133 I HA 0.371 4.539 4.170 -0.002 0.000 0.333 133 I C 0.617 176.696 176.117 -0.064 0.000 1.449 133 I CA -0.246 61.013 61.300 -0.069 0.000 1.135 133 I CB 0.358 38.327 38.000 -0.053 0.000 1.073 133 I HN 0.514 nan 8.210 nan 0.000 0.401 134 G N 1.603 110.347 108.800 -0.095 0.000 2.846 134 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.660 134 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.660 134 G C 0.116 174.998 174.900 -0.029 0.000 1.464 134 G CA -0.068 44.985 45.100 -0.078 0.000 0.891 134 G HN 0.738 nan 8.290 nan 0.000 0.552 135 N N -0.913 117.814 118.700 0.045 0.000 2.721 135 N HA 0.035 4.773 4.740 -0.002 0.000 0.249 135 N C 1.724 177.252 175.510 0.029 0.000 1.072 135 N CA 2.874 55.952 53.050 0.045 0.000 0.710 135 N CB -0.932 37.565 38.487 0.016 0.000 0.993 135 N HN 2.582 nan 8.380 nan 0.000 0.547 136 G N -2.399 106.428 108.800 0.045 0.000 2.168 136 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.263 136 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.263 136 G C 0.362 175.324 174.900 0.104 0.000 0.977 136 G CA 0.447 45.589 45.100 0.070 0.000 0.659 136 G HN 0.603 nan 8.290 nan 0.000 0.533 137 C N 0.012 119.292 119.300 -0.034 0.000 2.358 137 C HA 0.780 5.239 4.460 -0.002 0.000 0.342 137 C C 0.143 174.950 174.990 -0.305 0.000 1.234 137 C CA -0.861 58.125 59.018 -0.052 0.000 1.969 137 C CB 0.268 28.044 27.740 0.060 0.000 2.346 137 C HN 0.289 nan 8.230 nan 0.000 0.525 138 F N 1.329 121.318 119.950 0.066 0.000 2.467 138 F HA 0.386 4.912 4.527 -0.002 0.000 0.336 138 F C 0.421 176.125 175.800 -0.159 0.000 1.123 138 F CA -0.388 57.534 58.000 -0.130 0.000 0.964 138 F CB 0.951 39.760 39.000 -0.317 0.000 1.136 138 F HN 0.570 nan 8.300 nan 0.000 0.447 139 E N 4.275 124.433 120.200 -0.071 0.000 2.055 139 E HA 0.275 4.624 4.350 -0.002 0.000 0.274 139 E C -1.113 175.335 176.600 -0.253 0.000 0.949 139 E CA -0.665 55.675 56.400 -0.099 0.000 0.775 139 E CB 0.581 30.203 29.700 -0.130 0.000 1.097 139 E HN 0.408 nan 8.360 nan 0.000 0.404 140 F N 3.272 123.100 119.950 -0.204 0.000 2.543 140 F HA 0.009 4.535 4.527 -0.002 0.000 0.375 140 F C 0.915 176.587 175.800 -0.214 0.000 1.075 140 F CA 0.380 58.212 58.000 -0.280 0.000 1.225 140 F CB 0.366 39.102 39.000 -0.439 0.000 1.099 140 F HN 0.652 nan 8.300 nan 0.000 0.561 141 Y N 0.490 120.857 120.300 0.112 0.000 2.457 141 Y HA -0.099 4.450 4.550 -0.002 0.000 0.292 141 Y C 1.198 177.197 175.900 0.165 0.000 1.125 141 Y CA 0.279 58.456 58.100 0.128 0.000 1.254 141 Y CB -0.086 38.458 38.460 0.140 0.000 1.012 141 Y HN 0.648 nan 8.280 nan 0.000 0.555 142 H N -1.774 117.487 119.070 0.318 0.000 2.748 142 H HA 0.535 5.089 4.556 -0.002 0.000 0.315 142 H C -0.954 174.449 175.328 0.125 0.000 1.429 142 H CA -1.483 54.695 56.048 0.216 0.000 1.444 142 H CB 0.654 30.557 29.762 0.234 0.000 1.827 142 H HN -0.329 nan 8.280 nan 0.000 0.754 143 K N 0.257 120.778 120.400 0.201 0.000 2.248 143 K HA 0.358 4.677 4.320 -0.002 0.000 0.281 143 K C -1.467 175.140 176.600 0.011 0.000 1.054 143 K CA -0.353 55.962 56.287 0.047 0.000 0.903 143 K CB 1.029 33.590 32.500 0.102 0.000 1.077 143 K HN 0.624 nan 8.250 nan 0.000 0.474 144 c N 5.978 124.390 118.600 -0.312 0.000 2.335 144 c HA 0.301 4.870 4.570 -0.002 0.000 0.318 144 c C -0.378 173.551 174.090 -0.268 0.000 1.150 144 c CA -0.876 55.208 56.329 -0.407 0.000 1.466 144 c CB -1.059 40.835 42.510 -1.027 0.000 2.024 144 c HN 0.977 nan 8.230 nan 0.000 0.429 145 D N 3.765 124.090 120.400 -0.125 0.000 2.384 145 D HA 0.002 4.640 4.640 -0.002 0.000 0.244 145 D C 0.778 177.020 176.300 -0.097 0.000 1.251 145 D CA -0.258 53.694 54.000 -0.081 0.000 0.961 145 D CB 0.540 41.324 40.800 -0.025 0.000 1.116 145 D HN 0.439 nan 8.370 nan 0.000 0.484 146 N N -0.841 117.817 118.700 -0.072 0.000 2.258 146 N HA -0.178 4.561 4.740 -0.002 0.000 0.187 146 N C 1.784 177.230 175.510 -0.106 0.000 1.012 146 N CA 2.100 55.091 53.050 -0.098 0.000 0.870 146 N CB -0.365 38.079 38.487 -0.072 0.000 0.977 146 N HN 0.698 nan 8.380 nan 0.000 0.434 147 T N -3.472 111.044 114.554 -0.064 0.000 2.852 147 T HA -0.075 4.273 4.350 -0.002 0.000 0.256 147 T C 2.365 177.047 174.700 -0.030 0.000 1.038 147 T CA 0.926 63.003 62.100 -0.039 0.000 1.141 147 T CB -1.063 67.800 68.868 -0.008 0.000 0.869 147 T HN 0.329 nan 8.240 nan 0.000 0.439 148 c N 1.120 119.705 118.600 -0.024 0.000 2.413 148 c HA 0.020 4.589 4.570 -0.002 0.000 0.276 148 c C 2.651 176.691 174.090 -0.084 0.000 1.248 148 c CA 1.330 57.653 56.329 -0.011 0.000 1.742 148 c CB -1.499 40.977 42.510 -0.057 0.000 2.017 148 c HN 0.570 nan 8.230 nan 0.000 0.481 149 M N 1.010 120.509 119.600 -0.169 0.000 2.086 149 M HA -0.059 4.419 4.480 -0.002 0.000 0.261 149 M C 2.144 178.326 176.300 -0.197 0.000 1.067 149 M CA 1.843 57.013 55.300 -0.218 0.000 1.116 149 M CB -0.997 31.464 32.600 -0.232 0.000 1.348 149 M HN 0.474 nan 8.290 nan 0.000 0.407 150 E N -0.768 119.334 120.200 -0.163 0.000 2.118 150 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 150 E C 1.921 178.469 176.600 -0.088 0.000 0.992 150 E CA 1.607 57.925 56.400 -0.136 0.000 0.804 150 E CB -0.060 29.584 29.700 -0.094 0.000 0.741 150 E HN 0.688 nan 8.360 nan 0.000 0.458 151 S N -0.118 115.561 115.700 -0.035 0.000 2.355 151 S HA -0.130 4.338 4.470 -0.002 0.000 0.222 151 S C 2.156 176.778 174.600 0.036 0.000 1.031 151 S CA 1.321 59.542 58.200 0.035 0.000 0.993 151 S CB -0.635 62.632 63.200 0.112 0.000 0.859 151 S HN 0.111 nan 8.310 nan 0.000 0.453 152 V N 2.676 122.578 119.914 -0.020 0.000 2.392 152 V HA -0.201 3.917 4.120 -0.002 0.000 0.249 152 V C 2.639 178.649 176.094 -0.139 0.000 1.059 152 V CA 2.208 64.448 62.300 -0.100 0.000 1.051 152 V CB -0.906 30.784 31.823 -0.223 0.000 0.658 152 V HN 0.536 nan 8.190 nan 0.000 0.455 153 K N 0.235 120.479 120.400 -0.260 0.000 2.062 153 K HA -0.108 4.210 4.320 -0.002 0.000 0.205 153 K C 1.977 178.567 176.600 -0.017 0.000 1.051 153 K CA 1.435 57.528 56.287 -0.323 0.000 0.941 153 K CB -0.321 31.876 32.500 -0.504 0.000 0.719 153 K HN 0.337 nan 8.250 nan 0.000 0.440 154 N N -0.026 118.669 118.700 -0.008 0.000 2.453 154 N HA -0.064 4.674 4.740 -0.002 0.000 0.183 154 N C 0.867 176.413 175.510 0.060 0.000 1.041 154 N CA 1.244 54.317 53.050 0.039 0.000 0.900 154 N CB 0.265 38.769 38.487 0.029 0.000 0.961 154 N HN 0.442 nan 8.380 nan 0.000 0.443 155 G N -0.867 107.972 108.800 0.065 0.000 2.132 155 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.234 155 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.234 155 G C -0.034 174.919 174.900 0.087 0.000 0.989 155 G CA 0.569 45.715 45.100 0.077 0.000 0.676 155 G HN 0.449 nan 8.290 nan 0.000 0.522 156 T N -2.118 112.497 114.554 0.100 0.000 3.250 156 T HA 0.535 4.883 4.350 -0.002 0.000 0.391 156 T C -0.805 174.004 174.700 0.182 0.000 1.502 156 T CA -0.674 61.492 62.100 0.109 0.000 1.320 156 T CB 1.011 69.923 68.868 0.072 0.000 1.102 156 T HN 0.858 nan 8.240 nan 0.000 0.610 157 Y N 1.874 122.209 120.300 0.058 0.000 2.363 157 Y HA 0.480 5.029 4.550 -0.002 0.000 0.325 157 Y C -0.630 175.346 175.900 0.128 0.000 0.984 157 Y CA -1.506 56.651 58.100 0.094 0.000 1.248 157 Y CB 1.210 39.721 38.460 0.084 0.000 1.116 157 Y HN 0.586 nan 8.280 nan 0.000 0.470 158 D N 4.484 124.711 120.400 -0.288 0.000 2.342 158 D HA -0.024 4.614 4.640 -0.002 0.000 0.260 158 D C 0.709 176.739 176.300 -0.450 0.000 1.278 158 D CA 0.363 54.208 54.000 -0.258 0.000 0.910 158 D CB 0.444 41.144 40.800 -0.167 0.000 1.079 158 D HN 0.687 nan 8.370 nan 0.000 0.496 159 Y N 5.881 125.978 120.300 -0.339 0.000 2.200 159 Y HA 0.021 4.569 4.550 -0.002 0.000 0.290 159 Y C -1.189 174.636 175.900 -0.126 0.000 1.137 159 Y CA 1.030 59.017 58.100 -0.189 0.000 1.163 159 Y CB -0.798 37.646 38.460 -0.026 0.000 0.988 159 Y HN 0.470 nan 8.280 nan 0.000 0.518 160 P HA -0.202 nan 4.420 nan 0.000 0.216 160 P C 1.266 178.384 177.300 -0.303 0.000 1.150 160 P CA 2.052 65.051 63.100 -0.168 0.000 0.837 160 P CB -0.146 31.519 31.700 -0.058 0.000 0.786 161 K N -0.954 119.212 120.400 -0.390 0.000 2.127 161 K HA -0.189 4.129 4.320 -0.002 0.000 0.208 161 K C 0.840 176.955 176.600 -0.808 0.000 1.047 161 K CA 1.601 57.507 56.287 -0.635 0.000 0.927 161 K CB -0.270 31.714 32.500 -0.861 0.000 0.716 161 K HN 0.235 nan 8.250 nan 0.000 0.450 162 Y N -0.871 119.196 120.300 -0.389 0.000 2.584 162 Y HA 0.202 4.751 4.550 -0.002 0.000 0.254 162 Y C 1.922 177.605 175.900 -0.361 0.000 1.177 162 Y CA -0.361 57.488 58.100 -0.417 0.000 1.216 162 Y CB 0.379 38.348 38.460 -0.818 0.000 1.172 162 Y HN -0.015 nan 8.280 nan 0.000 0.529 163 S N 1.498 116.988 115.700 -0.351 0.000 2.363 163 S HA -0.278 4.190 4.470 -0.002 0.000 0.218 163 S C 2.178 176.681 174.600 -0.162 0.000 1.035 163 S CA 2.458 60.413 58.200 -0.408 0.000 1.043 163 S CB -0.123 62.857 63.200 -0.367 0.000 0.986 163 S HN 0.714 nan 8.310 nan 0.000 0.423 164 E N 1.130 121.266 120.200 -0.107 0.000 2.150 164 E HA -0.109 4.239 4.350 -0.002 0.000 0.193 164 E C 1.864 178.455 176.600 -0.016 0.000 0.985 164 E CA 1.626 57.997 56.400 -0.049 0.000 0.814 164 E CB -0.669 29.005 29.700 -0.044 0.000 0.752 164 E HN 0.706 nan 8.360 nan 0.000 0.466 165 E N 0.156 120.351 120.200 -0.008 0.000 2.160 165 E HA -0.190 4.158 4.350 -0.002 0.000 0.195 165 E C 1.749 178.425 176.600 0.127 0.000 0.991 165 E CA 1.303 57.739 56.400 0.061 0.000 0.810 165 E CB -0.142 29.609 29.700 0.084 0.000 0.742 165 E HN 0.449 nan 8.360 nan 0.000 0.466 166 A N 0.674 123.572 122.820 0.130 0.000 2.063 166 A HA 0.006 4.324 4.320 -0.002 0.000 0.211 166 A C 1.959 179.573 177.584 0.049 0.000 1.177 166 A CA 0.512 52.664 52.037 0.192 0.000 0.759 166 A CB -0.113 19.073 19.000 0.310 0.000 0.857 166 A HN 0.091 nan 8.150 nan 0.000 0.468 167 K N -0.028 120.377 120.400 0.009 0.000 2.026 167 K HA -0.076 4.242 4.320 -0.002 0.000 0.208 167 K C 0.600 177.173 176.600 -0.045 0.000 1.048 167 K CA 1.329 57.602 56.287 -0.024 0.000 0.929 167 K CB -0.269 32.227 32.500 -0.007 0.000 0.713 167 K HN 0.350 nan 8.250 nan 0.000 0.439 168 L N 1.737 122.950 121.223 -0.017 0.000 2.718 168 L HA 0.045 4.384 4.340 -0.002 0.000 0.242 168 L C 0.287 177.150 176.870 -0.011 0.000 1.203 168 L CA 0.513 55.345 54.840 -0.014 0.000 1.011 168 L CB -0.232 41.827 42.059 0.001 0.000 1.250 168 L HN 0.191 nan 8.230 nan 0.000 0.437 169 N N -0.906 117.767 118.700 -0.045 0.000 2.143 169 N HA 0.189 4.927 4.740 -0.002 0.000 0.222 169 N C -0.123 175.275 175.510 -0.186 0.000 1.264 169 N CA -0.175 52.852 53.050 -0.038 0.000 0.897 169 N CB 0.585 39.122 38.487 0.083 0.000 1.092 169 N HN 0.099 nan 8.380 nan 0.000 0.516 170 R N 1.107 121.453 120.500 -0.256 0.000 2.229 170 R HA 0.304 4.642 4.340 -0.002 0.000 0.332 170 R C -0.387 175.844 176.300 -0.115 0.000 0.989 170 R CA -0.183 55.744 56.100 -0.288 0.000 0.842 170 R CB 0.946 31.063 30.300 -0.305 0.000 1.119 170 R HN 0.096 nan 8.270 nan 0.000 0.456 171 E N 0.000 120.164 120.200 -0.061 0.000 2.725 171 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 171 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 171 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 171 E HN 0.000 nan 8.360 nan 0.000 0.440