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 3o4f_1_F DATA FIRST_RESID 5 DATA SEQUENCE KQWHETLHDQ FGQYFAVDNV LYHEXXXXQD LIIFENAAFG RVMALDGVVQ DATA SEQUENCE TTERDEFIYH EMMTHVPLLA HGHAKHVLII GGGDGAMLRE VTRHKNVESI DATA SEQUENCE TMVEIDAGVV SFCRQYLPNH NAGSYDDPRF KLVIDDGVNF VNQTSQTFDV DATA SEQUENCE IISDCTDXXX XXXXXXTSAF YEGCKRCLNP GGIFVAQNGV CFLQQEEAID DATA SEQUENCE SHRKLSHYFS DVGFYQAAIP TYYGGIMTFA WATDNDALRH LSTEIIQARF DATA SEQUENCE LASGLKCRYY NPAIHTAAFA LPQYLQDALA SQ 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.641 176.600 0.068 0.000 0.988 5 K CA 0.000 56.316 56.287 0.049 0.000 0.838 5 K CB 0.000 32.520 32.500 0.033 0.000 1.064 6 Q N 1.249 121.098 119.800 0.082 0.000 2.306 6 Q HA 0.466 4.806 4.340 -0.000 0.000 0.269 6 Q C -1.323 174.776 176.000 0.165 0.000 1.053 6 Q CA -0.520 55.355 55.803 0.119 0.000 0.879 6 Q CB 1.995 30.796 28.738 0.106 0.000 1.344 6 Q HN 0.705 nan 8.270 nan 0.000 0.464 7 W N 0.549 121.826 121.300 -0.040 0.000 3.405 7 W HA 0.321 4.980 4.660 -0.000 0.000 0.329 7 W C -1.476 175.087 176.519 0.073 0.000 1.142 7 W CA -0.204 57.133 57.345 -0.013 0.000 1.235 7 W CB 1.039 30.321 29.460 -0.296 0.000 1.341 7 W HN 0.601 nan 8.180 nan 0.000 0.481 8 H N 2.603 121.334 119.070 -0.565 0.000 2.457 8 H HA 0.278 4.834 4.556 -0.000 0.000 0.335 8 H C -0.377 174.396 175.328 -0.926 0.000 1.115 8 H CA -0.671 55.112 56.048 -0.441 0.000 1.219 8 H CB 1.916 31.474 29.762 -0.340 0.000 1.471 8 H HN 0.417 nan 8.280 nan 0.000 0.491 9 E N 1.077 121.106 120.200 -0.285 0.000 2.354 9 E HA 0.100 4.450 4.350 -0.000 0.000 0.269 9 E C -0.165 176.310 176.600 -0.209 0.000 1.036 9 E CA -0.113 56.175 56.400 -0.187 0.000 0.876 9 E CB 0.658 30.439 29.700 0.134 0.000 1.009 9 E HN 0.703 nan 8.360 nan 0.000 0.416 10 T N 4.983 119.419 114.554 -0.197 0.000 3.132 10 T HA 0.022 4.372 4.350 -0.000 0.000 0.274 10 T C 1.142 175.722 174.700 -0.200 0.000 1.011 10 T CA -0.402 61.584 62.100 -0.190 0.000 0.899 10 T CB 0.098 68.866 68.868 -0.167 0.000 1.089 10 T HN 0.367 nan 8.240 nan 0.000 0.543 11 L N 1.768 122.841 121.223 -0.250 0.000 2.042 11 L HA 0.036 4.375 4.340 -0.000 0.000 0.210 11 L C 0.154 176.669 176.870 -0.591 0.000 1.076 11 L CA 1.843 56.438 54.840 -0.408 0.000 0.749 11 L CB -0.437 41.320 42.059 -0.505 0.000 0.893 11 L HN 0.352 nan 8.230 nan 0.000 0.432 12 H N -1.566 117.329 119.070 -0.292 0.000 2.524 12 H HA 0.274 4.830 4.556 -0.000 0.000 0.353 12 H C 0.289 175.405 175.328 -0.353 0.000 1.136 12 H CA -0.525 55.285 56.048 -0.397 0.000 1.193 12 H CB 1.082 30.338 29.762 -0.843 0.000 1.558 12 H HN -0.064 nan 8.280 nan 0.000 0.515 13 D N 0.568 120.914 120.400 -0.090 0.000 2.224 13 D HA -0.119 4.521 4.640 -0.000 0.000 0.205 13 D C 1.374 177.643 176.300 -0.051 0.000 0.965 13 D CA 0.959 54.915 54.000 -0.073 0.000 0.852 13 D CB 0.314 41.097 40.800 -0.029 0.000 0.947 13 D HN 0.466 nan 8.370 nan 0.000 0.494 14 Q N -0.786 119.006 119.800 -0.012 0.000 2.398 14 Q HA 0.174 4.514 4.340 -0.000 0.000 0.204 14 Q C -0.091 176.072 176.000 0.272 0.000 0.932 14 Q CA 0.257 56.152 55.803 0.153 0.000 0.916 14 Q CB 0.389 29.311 28.738 0.307 0.000 1.024 14 Q HN 0.415 nan 8.270 nan 0.000 0.504 15 F N -4.026 115.957 119.950 0.055 0.000 2.799 15 F HA 0.702 5.229 4.527 -0.000 0.000 0.316 15 F C -0.392 175.407 175.800 -0.002 0.000 1.155 15 F CA -0.980 57.034 58.000 0.024 0.000 0.916 15 F CB 0.610 39.642 39.000 0.052 0.000 1.294 15 F HN -0.136 nan 8.300 nan 0.000 0.447 16 G N 0.268 109.057 108.800 -0.018 0.000 2.554 16 G HA2 0.545 4.505 3.960 -0.000 0.000 0.306 16 G HA3 0.545 4.505 3.960 -0.000 0.000 0.306 16 G C -2.502 172.182 174.900 -0.360 0.000 1.320 16 G CA -0.710 44.267 45.100 -0.206 0.000 0.800 16 G HN 1.036 nan 8.290 nan 0.000 0.481 17 Q N -1.125 118.487 119.800 -0.314 0.000 2.257 17 Q HA 0.756 5.096 4.340 -0.000 0.000 0.262 17 Q C -1.355 174.484 176.000 -0.269 0.000 0.997 17 Q CA -0.940 54.652 55.803 -0.351 0.000 0.873 17 Q CB 2.296 30.835 28.738 -0.332 0.000 1.312 17 Q HN 0.921 nan 8.270 nan 0.000 0.450 18 Y N -0.981 118.983 120.300 -0.559 0.000 2.609 18 Y HA 0.807 5.357 4.550 -0.000 0.000 0.342 18 Y C -1.874 173.616 175.900 -0.683 0.000 1.058 18 Y CA -1.567 56.203 58.100 -0.550 0.000 1.055 18 Y CB 1.587 39.620 38.460 -0.713 0.000 1.292 18 Y HN 0.547 nan 8.280 nan 0.000 0.476 19 F N 1.010 121.106 119.950 0.242 0.000 2.578 19 F HA 0.784 5.311 4.527 -0.000 0.000 0.311 19 F C 0.115 176.072 175.800 0.261 0.000 1.094 19 F CA -1.258 56.888 58.000 0.243 0.000 0.923 19 F CB 2.046 41.298 39.000 0.420 0.000 1.230 19 F HN 0.884 nan 8.300 nan 0.000 0.450 20 A N 1.564 124.620 122.820 0.394 0.000 2.462 20 A HA 0.546 4.866 4.320 -0.000 0.000 0.243 20 A C -0.573 177.171 177.584 0.267 0.000 1.076 20 A CA -0.312 51.889 52.037 0.274 0.000 0.773 20 A CB 0.191 19.318 19.000 0.212 0.000 1.010 20 A HN 0.573 nan 8.150 nan 0.000 0.493 21 V N 3.174 123.165 119.914 0.129 0.000 2.370 21 V HA 0.190 4.310 4.120 -0.000 0.000 0.283 21 V C 0.161 176.322 176.094 0.112 0.000 1.023 21 V CA -0.309 62.037 62.300 0.078 0.000 0.857 21 V CB 1.331 33.069 31.823 -0.142 0.000 0.985 21 V HN 1.008 nan 8.190 nan 0.000 0.443 22 D N 3.151 123.642 120.400 0.151 0.000 2.271 22 D HA 0.074 4.714 4.640 -0.000 0.000 0.206 22 D C 0.549 176.905 176.300 0.093 0.000 0.967 22 D CA 0.925 54.990 54.000 0.108 0.000 0.867 22 D CB 0.492 41.354 40.800 0.103 0.000 0.960 22 D HN 0.624 nan 8.370 nan 0.000 0.509 23 N N -0.538 118.231 118.700 0.115 0.000 3.186 23 N HA 0.023 4.763 4.740 -0.000 0.000 0.230 23 N C -1.907 173.678 175.510 0.125 0.000 1.062 23 N CA -0.267 52.842 53.050 0.097 0.000 1.084 23 N CB 1.303 39.839 38.487 0.082 0.000 1.662 23 N HN -0.364 nan 8.380 nan 0.000 0.627 24 V N 5.001 124.974 119.914 0.097 0.000 2.408 24 V HA 0.251 4.371 4.120 -0.000 0.000 0.267 24 V C 1.398 177.551 176.094 0.099 0.000 1.047 24 V CA -0.316 62.047 62.300 0.105 0.000 0.937 24 V CB 0.942 32.799 31.823 0.058 0.000 0.999 24 V HN 0.721 nan 8.190 nan 0.000 0.472 25 L N 4.746 126.030 121.223 0.103 0.000 2.209 25 L HA 0.202 4.542 4.340 -0.000 0.000 0.207 25 L C 0.241 177.185 176.870 0.124 0.000 1.094 25 L CA 1.003 55.916 54.840 0.122 0.000 0.790 25 L CB 0.035 42.171 42.059 0.128 0.000 0.932 25 L HN 0.665 nan 8.230 nan 0.000 0.447 26 Y N -0.913 119.326 120.300 -0.102 0.000 2.521 26 Y HA 0.417 4.967 4.550 -0.000 0.000 0.332 26 Y C -1.228 174.690 175.900 0.031 0.000 1.121 26 Y CA -1.092 56.928 58.100 -0.132 0.000 1.037 26 Y CB 1.246 39.390 38.460 -0.526 0.000 1.330 26 Y HN -0.099 nan 8.280 nan 0.000 0.452 27 H N 4.472 123.232 119.070 -0.517 0.000 3.042 27 H HA 0.354 4.910 4.556 -0.000 0.000 0.345 27 H C -1.583 173.508 175.328 -0.395 0.000 1.052 27 H CA -0.563 55.339 56.048 -0.244 0.000 1.311 27 H CB 1.731 31.440 29.762 -0.089 0.000 1.810 27 H HN 0.854 nan 8.280 nan 0.000 0.505 34 D N 4.032 124.470 120.400 0.064 0.000 2.542 34 D HA 0.499 5.139 4.640 -0.000 0.000 0.252 34 D C -1.702 174.696 176.300 0.163 0.000 1.222 34 D CA -0.278 53.796 54.000 0.123 0.000 0.895 34 D CB 1.170 42.061 40.800 0.151 0.000 1.207 34 D HN 0.454 nan 8.370 nan 0.000 0.558 35 L N 4.934 126.275 121.223 0.196 0.000 2.362 35 L HA 0.723 5.063 4.340 -0.000 0.000 0.275 35 L C -1.532 175.513 176.870 0.292 0.000 0.998 35 L CA -0.607 54.333 54.840 0.168 0.000 0.820 35 L CB 1.646 43.729 42.059 0.041 0.000 1.270 35 L HN 0.516 nan 8.230 nan 0.000 0.415 36 I N 4.796 125.467 120.570 0.169 0.000 2.802 36 I HA 0.588 4.758 4.170 -0.000 0.000 0.298 36 I C -1.588 174.537 176.117 0.013 0.000 1.176 36 I CA -0.553 60.805 61.300 0.097 0.000 1.025 36 I CB 2.063 39.983 38.000 -0.135 0.000 1.243 36 I HN 0.584 nan 8.210 nan 0.000 0.424 37 I N 7.370 127.955 120.570 0.025 0.000 2.512 37 I HA 0.429 4.599 4.170 -0.000 0.000 0.287 37 I C -1.321 174.774 176.117 -0.037 0.000 1.069 37 I CA -0.513 60.716 61.300 -0.119 0.000 1.056 37 I CB 1.699 39.603 38.000 -0.160 0.000 1.229 37 I HN 0.445 nan 8.210 nan 0.000 0.429 38 F N 3.373 123.188 119.950 -0.225 0.000 2.626 38 F HA 0.660 5.187 4.527 -0.000 0.000 0.311 38 F C -0.880 174.836 175.800 -0.141 0.000 1.088 38 F CA -0.985 56.914 58.000 -0.169 0.000 0.949 38 F CB 1.162 40.038 39.000 -0.207 0.000 1.322 38 F HN 0.257 nan 8.300 nan 0.000 0.461 39 E N 1.909 122.168 120.200 0.098 0.000 2.216 39 E HA 0.238 4.588 4.350 -0.000 0.000 0.279 39 E C -1.198 175.500 176.600 0.164 0.000 0.997 39 E CA -0.827 55.587 56.400 0.023 0.000 0.817 39 E CB 1.788 31.516 29.700 0.047 0.000 1.096 39 E HN 0.646 nan 8.360 nan 0.000 0.393 40 N N 1.255 120.001 118.700 0.076 0.000 2.238 40 N HA 0.207 4.947 4.740 -0.000 0.000 0.302 40 N C 0.212 175.786 175.510 0.107 0.000 1.072 40 N CA -0.209 52.951 53.050 0.183 0.000 0.792 40 N CB 1.927 40.564 38.487 0.249 0.000 1.425 40 N HN 0.439 nan 8.380 nan 0.000 0.478 41 A N 3.197 126.082 122.820 0.107 0.000 1.948 41 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 41 A C 1.932 179.509 177.584 -0.012 0.000 1.177 41 A CA 2.319 54.383 52.037 0.046 0.000 0.636 41 A CB -0.718 18.310 19.000 0.047 0.000 0.815 41 A HN 0.788 nan 8.150 nan 0.000 0.449 42 A N -1.929 120.870 122.820 -0.034 0.000 1.878 42 A HA 0.314 4.634 4.320 -0.000 0.000 0.213 42 A C 1.465 178.801 177.584 -0.414 0.000 1.192 42 A CA 1.126 53.000 52.037 -0.272 0.000 0.619 42 A CB -0.288 18.469 19.000 -0.404 0.000 0.837 42 A HN 0.460 nan 8.150 nan 0.000 0.446 43 F N -0.492 119.478 119.950 0.032 0.000 2.654 43 F HA 0.431 4.958 4.527 -0.000 0.000 0.303 43 F C 1.626 177.371 175.800 -0.091 0.000 1.099 43 F CA 0.154 58.139 58.000 -0.025 0.000 1.270 43 F CB 0.070 39.033 39.000 -0.062 0.000 1.024 43 F HN 0.470 nan 8.300 nan 0.000 0.548 44 G N 1.209 110.032 108.800 0.037 0.000 2.566 44 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.280 44 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.280 44 G C 0.095 174.929 174.900 -0.111 0.000 1.225 44 G CA -0.588 44.502 45.100 -0.017 0.000 0.966 44 G HN 0.287 nan 8.290 nan 0.000 0.560 45 R N -0.712 119.717 120.500 -0.118 0.000 2.442 45 R HA 0.455 4.795 4.340 -0.000 0.000 0.291 45 R C -0.267 175.817 176.300 -0.361 0.000 1.069 45 R CA -0.150 55.816 56.100 -0.225 0.000 1.022 45 R CB 1.019 31.246 30.300 -0.122 0.000 0.976 45 R HN 0.397 nan 8.270 nan 0.000 0.443 46 V N 5.128 124.624 119.914 -0.696 0.000 2.444 46 V HA 0.286 4.406 4.120 -0.000 0.000 0.294 46 V C -0.212 175.440 176.094 -0.737 0.000 1.022 46 V CA -0.655 61.125 62.300 -0.867 0.000 0.850 46 V CB 1.629 32.529 31.823 -1.538 0.000 0.992 46 V HN 0.732 nan 8.190 nan 0.000 0.426 47 M N 4.715 124.050 119.600 -0.442 0.000 2.300 47 M HA 0.819 5.298 4.480 -0.000 0.000 0.348 47 M C -0.386 175.767 176.300 -0.244 0.000 1.151 47 M CA -0.253 54.875 55.300 -0.287 0.000 1.046 47 M CB 1.366 33.867 32.600 -0.165 0.000 1.647 47 M HN 0.767 nan 8.290 nan 0.000 0.451 48 A N 4.927 127.641 122.820 -0.177 0.000 2.427 48 A HA 0.748 5.068 4.320 -0.000 0.000 0.298 48 A C -2.168 175.462 177.584 0.077 0.000 1.036 48 A CA -0.666 51.345 52.037 -0.043 0.000 0.701 48 A CB 1.602 20.517 19.000 -0.142 0.000 1.250 48 A HN 0.780 nan 8.150 nan 0.000 0.412 49 L N 1.899 123.188 121.223 0.111 0.000 2.376 49 L HA 0.608 4.947 4.340 -0.000 0.000 0.275 49 L C -0.471 176.469 176.870 0.116 0.000 0.987 49 L CA 0.209 55.105 54.840 0.093 0.000 0.828 49 L CB 0.930 43.008 42.059 0.031 0.000 1.249 49 L HN 0.804 nan 8.230 nan 0.000 0.409 50 D N 4.614 125.090 120.400 0.127 0.000 2.708 50 D HA -0.202 4.438 4.640 -0.000 0.000 0.236 50 D C 1.061 177.430 176.300 0.115 0.000 1.146 50 D CA 1.484 55.545 54.000 0.102 0.000 0.662 50 D CB -0.991 39.839 40.800 0.050 0.000 1.059 50 D HN 1.280 nan 8.370 nan 0.000 0.428 51 G N -2.089 106.846 108.800 0.225 0.000 2.159 51 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.256 51 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.256 51 G C 0.276 175.321 174.900 0.242 0.000 0.977 51 G CA 0.289 45.511 45.100 0.204 0.000 0.652 51 G HN 0.611 nan 8.290 nan 0.000 0.531 52 V N 1.248 121.311 119.914 0.249 0.000 2.409 52 V HA 0.526 4.645 4.120 -0.000 0.000 0.291 52 V C 0.806 177.035 176.094 0.225 0.000 1.020 52 V CA -0.890 61.521 62.300 0.185 0.000 0.848 52 V CB 1.895 33.745 31.823 0.046 0.000 0.990 52 V HN 0.261 nan 8.190 nan 0.000 0.430 53 V N 5.952 126.027 119.914 0.269 0.000 2.529 53 V HA 0.052 4.172 4.120 -0.000 0.000 0.292 53 V C 1.084 177.264 176.094 0.143 0.000 1.028 53 V CA 0.245 62.648 62.300 0.171 0.000 1.074 53 V CB 1.025 32.955 31.823 0.178 0.000 0.958 53 V HN 0.933 nan 8.190 nan 0.000 0.481 54 Q N 2.345 122.176 119.800 0.052 0.000 2.226 54 Q HA 0.184 4.524 4.340 -0.000 0.000 0.199 54 Q C 0.950 176.988 176.000 0.063 0.000 0.945 54 Q CA 0.776 56.614 55.803 0.058 0.000 0.861 54 Q CB 0.638 29.379 28.738 0.004 0.000 0.953 54 Q HN 0.804 nan 8.270 nan 0.000 0.490 55 T N -0.797 113.736 114.554 -0.035 0.000 2.749 55 T HA 0.430 4.779 4.350 -0.000 0.000 0.310 55 T C -1.642 172.990 174.700 -0.113 0.000 1.496 55 T CA -0.309 61.770 62.100 -0.036 0.000 1.006 55 T CB 1.894 70.843 68.868 0.135 0.000 1.457 55 T HN -0.052 nan 8.240 nan 0.000 0.497 56 T N 1.598 116.125 114.554 -0.044 0.000 2.993 56 T HA 0.332 4.682 4.350 -0.000 0.000 0.312 56 T C 0.759 175.503 174.700 0.073 0.000 1.115 56 T CA -0.577 61.470 62.100 -0.088 0.000 1.027 56 T CB 2.019 70.768 68.868 -0.198 0.000 1.116 56 T HN 0.746 nan 8.240 nan 0.000 0.464 57 E N 1.694 121.945 120.200 0.084 0.000 2.085 57 E HA -0.191 4.158 4.350 -0.000 0.000 0.194 57 E C 1.839 178.489 176.600 0.082 0.000 0.994 57 E CA 1.357 57.820 56.400 0.106 0.000 0.801 57 E CB 0.165 29.902 29.700 0.061 0.000 0.743 57 E HN 0.263 nan 8.360 nan 0.000 0.453 58 R N 0.642 121.223 120.500 0.135 0.000 2.153 58 R HA -0.076 4.264 4.340 -0.000 0.000 0.218 58 R C 1.246 177.742 176.300 0.325 0.000 1.072 58 R CA 1.667 57.882 56.100 0.193 0.000 0.990 58 R CB 0.177 30.581 30.300 0.174 0.000 0.889 58 R HN 0.318 nan 8.270 nan 0.000 0.452 59 D N -1.099 119.451 120.400 0.250 0.000 2.469 59 D HA -0.065 4.575 4.640 -0.000 0.000 0.213 59 D C 0.943 177.204 176.300 -0.064 0.000 1.135 59 D CA 0.220 54.291 54.000 0.119 0.000 0.834 59 D CB -0.057 40.780 40.800 0.061 0.000 1.009 59 D HN 0.261 nan 8.370 nan 0.000 0.507 60 E N 1.269 121.506 120.200 0.060 0.000 2.160 60 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 60 E C 1.936 178.669 176.600 0.222 0.000 0.991 60 E CA 1.416 57.889 56.400 0.122 0.000 0.810 60 E CB -1.523 28.263 29.700 0.144 0.000 0.742 60 E HN 0.424 nan 8.360 nan 0.000 0.466 61 F N 1.001 121.007 119.950 0.094 0.000 2.147 61 F HA -0.159 4.367 4.527 -0.000 0.000 0.301 61 F C 1.950 177.802 175.800 0.087 0.000 1.084 61 F CA 1.135 59.199 58.000 0.106 0.000 1.268 61 F CB -0.717 38.331 39.000 0.079 0.000 1.009 61 F HN -0.011 nan 8.300 nan 0.000 0.486 62 I N -0.670 119.422 120.570 -0.796 0.000 2.142 62 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 62 I C 2.547 178.457 176.117 -0.346 0.000 1.078 62 I CA 1.891 62.731 61.300 -0.766 0.000 1.343 62 I CB -0.786 36.608 38.000 -1.010 0.000 1.046 62 I HN 0.249 nan 8.210 nan 0.000 0.405 63 Y N 1.459 121.555 120.300 -0.340 0.000 2.097 63 Y HA -0.343 4.207 4.550 -0.000 0.000 0.282 63 Y C 2.655 178.387 175.900 -0.281 0.000 1.152 63 Y CA 2.093 60.049 58.100 -0.240 0.000 1.136 63 Y CB -0.575 37.727 38.460 -0.263 0.000 0.975 63 Y HN 0.203 nan 8.280 nan 0.000 0.498 64 H N -0.563 118.484 119.070 -0.039 0.000 2.395 64 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 64 H C 2.116 177.297 175.328 -0.245 0.000 1.070 64 H CA 1.482 57.435 56.048 -0.159 0.000 1.356 64 H CB -0.041 29.722 29.762 0.001 0.000 1.401 64 H HN 0.448 nan 8.280 nan 0.000 0.524 65 E N 0.208 120.402 120.200 -0.010 0.000 2.038 65 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 65 E C 1.760 178.289 176.600 -0.119 0.000 1.000 65 E CA 1.146 57.540 56.400 -0.009 0.000 0.803 65 E CB 0.037 29.930 29.700 0.322 0.000 0.750 65 E HN 0.376 nan 8.360 nan 0.000 0.448 66 M N -0.401 119.117 119.600 -0.136 0.000 2.394 66 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 66 M C 2.139 178.217 176.300 -0.369 0.000 1.073 66 M CA 1.085 56.291 55.300 -0.157 0.000 1.111 66 M CB -0.407 32.051 32.600 -0.237 0.000 1.401 66 M HN 0.171 nan 8.290 nan 0.000 0.448 67 M N -1.078 118.189 119.600 -0.555 0.000 2.506 67 M HA -0.094 4.386 4.480 -0.000 0.000 0.260 67 M C 1.916 178.016 176.300 -0.332 0.000 1.104 67 M CA 1.000 55.962 55.300 -0.565 0.000 1.112 67 M CB 0.135 32.295 32.600 -0.734 0.000 1.401 67 M HN 0.208 nan 8.290 nan 0.000 0.473 68 T N -1.879 112.457 114.554 -0.363 0.000 3.071 68 T HA 0.032 4.382 4.350 -0.000 0.000 0.239 68 T C 1.563 176.085 174.700 -0.296 0.000 0.997 68 T CA 0.434 62.313 62.100 -0.369 0.000 1.134 68 T CB -0.048 68.531 68.868 -0.482 0.000 0.928 68 T HN 0.353 nan 8.240 nan 0.000 0.453 69 H N 0.650 119.631 119.070 -0.148 0.000 2.415 69 H HA 0.247 4.802 4.556 -0.000 0.000 0.297 69 H C 2.424 177.695 175.328 -0.095 0.000 1.048 69 H CA 0.911 56.831 56.048 -0.213 0.000 1.365 69 H CB -0.596 28.779 29.762 -0.645 0.000 1.421 69 H HN 0.197 nan 8.280 nan 0.000 0.533 70 V N 2.561 122.511 119.914 0.061 0.000 2.252 70 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 70 V C -0.288 175.902 176.094 0.159 0.000 1.056 70 V CA 2.491 64.784 62.300 -0.012 0.000 1.022 70 V CB -1.338 30.149 31.823 -0.560 0.000 0.641 70 V HN 0.403 nan 8.190 nan 0.000 0.445 71 P HA -0.075 nan 4.420 nan 0.000 0.215 71 P C 1.918 179.279 177.300 0.103 0.000 1.157 71 P CA 1.131 64.321 63.100 0.151 0.000 0.856 71 P CB -0.056 31.608 31.700 -0.059 0.000 0.786 72 L N -0.702 120.515 121.223 -0.009 0.000 2.042 72 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 72 L C 2.683 179.590 176.870 0.062 0.000 1.076 72 L CA 1.763 56.548 54.840 -0.092 0.000 0.749 72 L CB -1.618 40.200 42.059 -0.401 0.000 0.893 72 L HN -0.106 nan 8.230 nan 0.000 0.432 73 L N -2.003 119.331 121.223 0.185 0.000 2.341 73 L HA -0.012 4.328 4.340 -0.000 0.000 0.214 73 L C 2.427 179.420 176.870 0.205 0.000 1.115 73 L CA 0.591 55.561 54.840 0.217 0.000 0.820 73 L CB -0.506 41.719 42.059 0.277 0.000 0.944 73 L HN 0.224 nan 8.230 nan 0.000 0.452 74 A N -1.308 121.708 122.820 0.326 0.000 1.874 74 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 74 A C 1.283 178.983 177.584 0.193 0.000 1.189 74 A CA 0.457 52.684 52.037 0.317 0.000 0.615 74 A CB -0.522 18.800 19.000 0.537 0.000 0.830 74 A HN 0.307 nan 8.150 nan 0.000 0.443 75 H N -0.037 119.090 119.070 0.096 0.000 2.897 75 H HA 0.159 4.714 4.556 -0.000 0.000 0.347 75 H C 1.438 176.701 175.328 -0.109 0.000 1.068 75 H CA 0.854 56.901 56.048 -0.002 0.000 1.426 75 H CB 1.023 30.770 29.762 -0.025 0.000 1.410 75 H HN 0.145 nan 8.280 nan 0.000 0.597 76 G N 3.228 111.851 108.800 -0.296 0.000 2.426 76 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.214 76 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.214 76 G C 0.255 174.819 174.900 -0.559 0.000 1.156 76 G CA 0.128 44.803 45.100 -0.708 0.000 0.802 76 G HN 0.778 nan 8.290 nan 0.000 0.534 77 H N -0.113 119.182 119.070 0.375 0.000 2.616 77 H HA 0.506 5.062 4.556 -0.000 0.000 0.229 77 H C -0.169 175.281 175.328 0.203 0.000 1.418 77 H CA -0.735 55.454 56.048 0.235 0.000 1.248 77 H CB 0.111 29.962 29.762 0.148 0.000 1.822 77 H HN 0.263 nan 8.280 nan 0.000 0.522 78 A N 1.581 124.438 122.820 0.062 0.000 2.396 78 A HA 0.206 4.526 4.320 -0.000 0.000 0.279 78 A C 0.999 178.503 177.584 -0.133 0.000 1.165 78 A CA -0.244 51.643 52.037 -0.250 0.000 0.824 78 A CB 0.469 19.252 19.000 -0.363 0.000 1.100 78 A HN 0.455 nan 8.150 nan 0.000 0.516 79 K N 0.668 120.957 120.400 -0.186 0.000 2.335 79 K HA 0.102 4.422 4.320 -0.000 0.000 0.195 79 K C -0.255 176.055 176.600 -0.483 0.000 1.058 79 K CA 0.642 56.722 56.287 -0.346 0.000 0.988 79 K CB 0.234 32.453 32.500 -0.469 0.000 0.880 79 K HN 0.834 nan 8.250 nan 0.000 0.513 80 H N -0.053 119.049 119.070 0.053 0.000 2.609 80 H HA 0.349 4.905 4.556 -0.000 0.000 0.344 80 H C -1.095 174.333 175.328 0.167 0.000 1.040 80 H CA -0.744 55.388 56.048 0.140 0.000 1.216 80 H CB 1.669 31.540 29.762 0.183 0.000 1.529 80 H HN -0.249 nan 8.280 nan 0.000 0.519 81 V N 3.869 123.919 119.914 0.227 0.000 2.680 81 V HA 0.266 4.386 4.120 -0.000 0.000 0.309 81 V C -0.394 175.591 176.094 -0.181 0.000 1.052 81 V CA -0.866 61.442 62.300 0.013 0.000 0.908 81 V CB 2.703 34.495 31.823 -0.052 0.000 1.001 81 V HN 0.459 nan 8.190 nan 0.000 0.431 82 L N 5.519 126.451 121.223 -0.485 0.000 2.333 82 L HA 0.670 5.010 4.340 -0.000 0.000 0.280 82 L C -0.750 175.907 176.870 -0.354 0.000 1.004 82 L CA 0.110 54.517 54.840 -0.722 0.000 0.820 82 L CB 1.281 42.493 42.059 -1.410 0.000 1.247 82 L HN 0.546 nan 8.230 nan 0.000 0.416 83 I N 6.340 126.778 120.570 -0.220 0.000 2.354 83 I HA 0.386 4.556 4.170 -0.000 0.000 0.292 83 I C -0.567 175.504 176.117 -0.077 0.000 0.989 83 I CA -0.438 60.799 61.300 -0.105 0.000 1.188 83 I CB 1.546 39.534 38.000 -0.019 0.000 1.342 83 I HN 0.519 nan 8.210 nan 0.000 0.457 84 I N 5.609 126.161 120.570 -0.029 0.000 2.362 84 I HA 0.552 4.722 4.170 -0.000 0.000 0.289 84 I C 0.805 176.954 176.117 0.053 0.000 0.994 84 I CA 0.046 61.356 61.300 0.017 0.000 1.158 84 I CB 1.412 39.481 38.000 0.116 0.000 1.315 84 I HN 0.884 nan 8.210 nan 0.000 0.451 85 G N 4.187 113.014 108.800 0.046 0.000 2.525 85 G HA2 0.040 4.000 3.960 -0.000 0.000 0.248 85 G HA3 0.040 4.000 3.960 -0.000 0.000 0.248 85 G C 0.532 175.492 174.900 0.100 0.000 1.238 85 G CA -0.048 45.095 45.100 0.071 0.000 0.926 85 G HN 1.658 nan 8.290 nan 0.000 0.574 86 G N -1.243 107.637 108.800 0.134 0.000 2.298 86 G HA2 0.204 4.164 3.960 -0.000 0.000 0.287 86 G HA3 0.204 4.164 3.960 -0.000 0.000 0.287 86 G C 1.778 176.769 174.900 0.151 0.000 1.075 86 G CA 1.116 46.314 45.100 0.164 0.000 0.960 86 G HN 2.372 nan 8.290 nan 0.000 0.502 87 G N 0.476 109.359 108.800 0.139 0.000 2.443 87 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.219 87 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.219 87 G C 1.318 176.320 174.900 0.170 0.000 1.131 87 G CA 1.494 46.683 45.100 0.150 0.000 0.775 87 G HN 0.804 nan 8.290 nan 0.000 0.547 88 D N -0.525 119.950 120.400 0.124 0.000 2.218 88 D HA 0.140 4.780 4.640 -0.000 0.000 0.204 88 D C 1.952 178.297 176.300 0.076 0.000 0.976 88 D CA 1.275 55.316 54.000 0.069 0.000 0.853 88 D CB -0.597 40.204 40.800 0.002 0.000 0.939 88 D HN 0.535 nan 8.370 nan 0.000 0.481 89 G N -0.421 108.391 108.800 0.021 0.000 2.176 89 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.253 89 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.253 89 G C 1.209 175.929 174.900 -0.300 0.000 0.979 89 G CA 0.627 45.583 45.100 -0.241 0.000 0.641 89 G HN 0.782 nan 8.290 nan 0.000 0.530 90 A N -0.515 122.141 122.820 -0.274 0.000 1.877 90 A HA 0.193 4.513 4.320 -0.000 0.000 0.216 90 A C 2.276 179.594 177.584 -0.443 0.000 1.186 90 A CA 2.555 54.258 52.037 -0.557 0.000 0.620 90 A CB -0.353 17.814 19.000 -1.388 0.000 0.822 90 A HN 0.963 nan 8.150 nan 0.000 0.443 91 M N -0.953 118.500 119.600 -0.245 0.000 2.080 91 M HA -0.129 4.351 4.480 -0.000 0.000 0.260 91 M C 1.918 178.145 176.300 -0.122 0.000 1.068 91 M CA 1.590 56.869 55.300 -0.036 0.000 1.109 91 M CB -0.478 32.173 32.600 0.085 0.000 1.342 91 M HN 0.401 nan 8.290 nan 0.000 0.405 92 L N 0.068 121.180 121.223 -0.185 0.000 2.012 92 L HA -0.215 4.124 4.340 -0.000 0.000 0.210 92 L C 2.407 179.140 176.870 -0.228 0.000 1.073 92 L CA 2.046 56.739 54.840 -0.246 0.000 0.748 92 L CB -0.918 40.850 42.059 -0.485 0.000 0.891 92 L HN 0.401 nan 8.230 nan 0.000 0.431 93 R N -0.696 119.648 120.500 -0.259 0.000 2.096 93 R HA -0.198 4.142 4.340 -0.000 0.000 0.240 93 R C 2.075 178.325 176.300 -0.084 0.000 1.139 93 R CA 1.945 57.932 56.100 -0.188 0.000 0.952 93 R CB -0.217 29.968 30.300 -0.192 0.000 0.854 93 R HN 0.463 nan 8.270 nan 0.000 0.436 94 E N 0.018 120.179 120.200 -0.066 0.000 2.072 94 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 94 E C 2.170 178.837 176.600 0.111 0.000 0.982 94 E CA 1.096 57.513 56.400 0.028 0.000 0.803 94 E CB -0.226 29.419 29.700 -0.093 0.000 0.755 94 E HN 0.222 nan 8.360 nan 0.000 0.453 95 V N 1.562 121.481 119.914 0.009 0.000 2.332 95 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 95 V C 2.394 178.556 176.094 0.112 0.000 1.055 95 V CA 2.127 64.449 62.300 0.037 0.000 1.038 95 V CB -0.961 30.837 31.823 -0.043 0.000 0.651 95 V HN 0.276 nan 8.190 nan 0.000 0.450 96 T N -0.359 114.222 114.554 0.045 0.000 2.822 96 T HA -0.247 4.103 4.350 -0.000 0.000 0.270 96 T C 1.881 176.621 174.700 0.066 0.000 1.064 96 T CA 1.533 63.655 62.100 0.036 0.000 1.131 96 T CB -0.317 68.532 68.868 -0.031 0.000 0.858 96 T HN 0.480 nan 8.240 nan 0.000 0.483 97 R N 0.238 120.796 120.500 0.096 0.000 2.316 97 R HA 0.041 4.381 4.340 -0.000 0.000 0.202 97 R C 0.429 176.699 176.300 -0.050 0.000 1.029 97 R CA 0.420 56.533 56.100 0.022 0.000 1.018 97 R CB -0.003 30.301 30.300 0.006 0.000 0.888 97 R HN 0.524 nan 8.270 nan 0.000 0.471 98 H N 0.851 119.929 119.070 0.013 0.000 2.761 98 H HA 0.121 4.676 4.556 -0.000 0.000 0.284 98 H C 0.496 175.824 175.328 -0.000 0.000 1.105 98 H CA -0.100 55.949 56.048 0.003 0.000 1.352 98 H CB 1.206 30.979 29.762 0.019 0.000 1.423 98 H HN 0.043 nan 8.280 nan 0.000 0.464 99 K N 1.942 122.370 120.400 0.047 0.000 2.147 99 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 99 K C 1.240 177.872 176.600 0.054 0.000 1.049 99 K CA 0.781 57.090 56.287 0.036 0.000 0.936 99 K CB 0.280 32.781 32.500 0.001 0.000 0.722 99 K HN 0.410 nan 8.250 nan 0.000 0.446 100 N N 0.758 119.502 118.700 0.073 0.000 2.381 100 N HA -0.064 4.676 4.740 -0.000 0.000 0.182 100 N C 0.195 175.729 175.510 0.040 0.000 1.025 100 N CA 0.384 53.471 53.050 0.062 0.000 0.888 100 N CB -0.091 38.447 38.487 0.085 0.000 0.965 100 N HN -0.092 nan 8.380 nan 0.000 0.438 101 V N 2.472 122.418 119.914 0.053 0.000 2.585 101 V HA -0.044 4.076 4.120 -0.000 0.000 0.296 101 V C 1.420 177.529 176.094 0.024 0.000 1.035 101 V CA 0.286 62.595 62.300 0.014 0.000 1.084 101 V CB 0.903 32.747 31.823 0.035 0.000 0.953 101 V HN 0.389 nan 8.190 nan 0.000 0.483 102 E N 2.802 122.999 120.200 -0.005 0.000 2.490 102 E HA 0.179 4.529 4.350 -0.000 0.000 0.209 102 E C 0.465 177.156 176.600 0.152 0.000 0.971 102 E CA 0.245 56.678 56.400 0.055 0.000 0.988 102 E CB 0.850 30.570 29.700 0.033 0.000 1.029 102 E HN 0.608 nan 8.360 nan 0.000 0.496 103 S N 0.776 116.613 115.700 0.229 0.000 2.536 103 S HA 0.625 5.095 4.470 -0.000 0.000 0.271 103 S C -0.969 173.785 174.600 0.257 0.000 1.134 103 S CA -0.910 57.461 58.200 0.285 0.000 0.897 103 S CB 1.450 64.875 63.200 0.374 0.000 1.094 103 S HN 0.206 nan 8.310 nan 0.000 0.473 104 I N 2.398 123.099 120.570 0.218 0.000 2.533 104 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 104 I C -0.730 175.498 176.117 0.185 0.000 1.056 104 I CA -0.576 60.848 61.300 0.207 0.000 1.057 104 I CB 2.620 40.771 38.000 0.251 0.000 1.240 104 I HN 0.651 nan 8.210 nan 0.000 0.423 105 T N 6.590 121.196 114.554 0.087 0.000 2.812 105 T HA 0.463 4.813 4.350 -0.000 0.000 0.282 105 T C -0.522 174.173 174.700 -0.008 0.000 0.990 105 T CA -0.463 61.636 62.100 -0.001 0.000 0.960 105 T CB 1.725 70.583 68.868 -0.016 0.000 0.948 105 T HN 0.491 nan 8.240 nan 0.000 0.438 106 M N 4.329 123.993 119.600 0.107 0.000 2.114 106 M HA 0.493 4.973 4.480 -0.000 0.000 0.332 106 M C -1.310 175.019 176.300 0.047 0.000 1.014 106 M CA -0.693 54.699 55.300 0.153 0.000 0.956 106 M CB 0.624 33.492 32.600 0.447 0.000 1.551 106 M HN 0.330 nan 8.290 nan 0.000 0.427 107 V N 4.227 124.115 119.914 -0.043 0.000 2.439 107 V HA 0.471 4.591 4.120 -0.000 0.000 0.282 107 V C -0.395 175.717 176.094 0.030 0.000 1.039 107 V CA -0.316 61.971 62.300 -0.022 0.000 0.913 107 V CB 1.499 33.240 31.823 -0.137 0.000 0.983 107 V HN 0.803 nan 8.190 nan 0.000 0.460 108 E N 2.800 123.034 120.200 0.058 0.000 2.356 108 E HA 0.437 4.787 4.350 -0.000 0.000 0.275 108 E C 0.205 176.830 176.600 0.041 0.000 0.904 108 E CA -0.693 55.739 56.400 0.054 0.000 0.757 108 E CB 1.842 31.588 29.700 0.077 0.000 1.232 108 E HN 0.379 nan 8.360 nan 0.000 0.442 109 I N 1.896 122.481 120.570 0.024 0.000 2.208 109 I HA -0.067 4.103 4.170 -0.000 0.000 0.245 109 I C 0.058 176.184 176.117 0.015 0.000 1.097 109 I CA 1.834 63.141 61.300 0.012 0.000 1.363 109 I CB 0.106 38.104 38.000 -0.003 0.000 1.051 109 I HN 0.616 nan 8.210 nan 0.000 0.413 110 D N -1.695 118.715 120.400 0.017 0.000 2.655 110 D HA 0.251 4.891 4.640 -0.000 0.000 0.229 110 D C 0.310 176.622 176.300 0.020 0.000 1.229 110 D CA 0.021 54.030 54.000 0.015 0.000 0.807 110 D CB 1.218 42.020 40.800 0.003 0.000 1.514 110 D HN -0.018 nan 8.370 nan 0.000 0.444 111 A N 0.994 123.824 122.820 0.017 0.000 2.121 111 A HA 0.174 4.494 4.320 -0.000 0.000 0.218 111 A C 1.880 179.473 177.584 0.015 0.000 1.154 111 A CA 1.807 53.852 52.037 0.013 0.000 0.679 111 A CB -0.844 18.161 19.000 0.007 0.000 0.795 111 A HN 0.683 nan 8.150 nan 0.000 0.458 112 G N -0.698 108.113 108.800 0.019 0.000 2.414 112 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.215 112 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.215 112 G C 1.551 176.483 174.900 0.053 0.000 1.188 112 G CA 1.031 46.149 45.100 0.031 0.000 0.783 112 G HN 0.463 nan 8.290 nan 0.000 0.537 113 V N 0.466 120.393 119.914 0.022 0.000 2.688 113 V HA -0.127 3.992 4.120 -0.000 0.000 0.256 113 V C 2.782 178.944 176.094 0.114 0.000 1.084 113 V CA 1.792 64.114 62.300 0.036 0.000 1.103 113 V CB -0.077 31.747 31.823 0.001 0.000 0.688 113 V HN 0.187 nan 8.190 nan 0.000 0.480 114 V N 0.400 120.358 119.914 0.074 0.000 2.331 114 V HA -0.098 4.022 4.120 -0.000 0.000 0.242 114 V C 2.663 178.764 176.094 0.011 0.000 1.034 114 V CA 1.866 64.194 62.300 0.047 0.000 1.027 114 V CB -0.375 31.434 31.823 -0.023 0.000 0.667 114 V HN 0.755 nan 8.190 nan 0.000 0.457 115 S N 0.040 115.736 115.700 -0.006 0.000 2.447 115 S HA -0.174 4.296 4.470 -0.000 0.000 0.233 115 S C 1.909 176.529 174.600 0.034 0.000 1.006 115 S CA 1.281 59.466 58.200 -0.025 0.000 0.957 115 S CB -0.729 62.456 63.200 -0.025 0.000 0.773 115 S HN 0.512 nan 8.310 nan 0.000 0.507 116 F N 2.004 121.936 119.950 -0.031 0.000 2.051 116 F HA -0.093 4.434 4.527 -0.000 0.000 0.296 116 F C 2.475 178.292 175.800 0.027 0.000 1.122 116 F CA 1.373 59.373 58.000 -0.000 0.000 1.201 116 F CB -0.976 37.998 39.000 -0.043 0.000 0.978 116 F HN 0.275 nan 8.300 nan 0.000 0.472 117 C N 0.903 120.278 119.300 0.125 0.000 2.411 117 C HA -0.148 4.312 4.460 -0.000 0.000 0.279 117 C C 2.867 177.819 174.990 -0.063 0.000 1.288 117 C CA 1.190 60.203 59.018 -0.008 0.000 1.764 117 C CB -1.422 26.366 27.740 0.080 0.000 1.974 117 C HN 0.487 nan 8.230 nan 0.000 0.498 118 R N 0.490 120.982 120.500 -0.014 0.000 2.105 118 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 118 R C 2.327 178.561 176.300 -0.110 0.000 1.135 118 R CA 1.756 57.857 56.100 0.001 0.000 0.967 118 R CB -0.301 29.990 30.300 -0.016 0.000 0.861 118 R HN 0.701 nan 8.270 nan 0.000 0.442 119 Q N -1.122 118.535 119.800 -0.238 0.000 2.089 119 Q HA -0.144 4.196 4.340 -0.000 0.000 0.195 119 Q C 1.049 176.747 176.000 -0.504 0.000 0.963 119 Q CA 1.268 56.824 55.803 -0.412 0.000 0.834 119 Q CB 0.078 28.458 28.738 -0.598 0.000 0.906 119 Q HN 0.379 nan 8.270 nan 0.000 0.452 120 Y N -0.316 119.742 120.300 -0.403 0.000 2.509 120 Y HA 0.251 4.800 4.550 -0.000 0.000 0.270 120 Y C 0.436 176.182 175.900 -0.258 0.000 1.103 120 Y CA 0.292 58.166 58.100 -0.376 0.000 1.278 120 Y CB 0.867 38.952 38.460 -0.625 0.000 1.087 120 Y HN 0.014 nan 8.280 nan 0.000 0.542 121 L N 2.630 123.789 121.223 -0.106 0.000 2.679 121 L HA 0.267 4.607 4.340 -0.000 0.000 0.238 121 L C -1.800 175.068 176.870 -0.002 0.000 1.330 121 L CA -1.159 53.635 54.840 -0.077 0.000 0.935 121 L CB 1.049 42.938 42.059 -0.284 0.000 1.243 121 L HN -0.077 nan 8.230 nan 0.000 0.484 122 P HA -0.076 nan 4.420 nan 0.000 0.225 122 P C 0.656 177.968 177.300 0.019 0.000 1.156 122 P CA 0.995 64.092 63.100 -0.004 0.000 0.787 122 P CB 0.347 32.027 31.700 -0.034 0.000 0.802 123 N N -0.848 117.881 118.700 0.049 0.000 2.463 123 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 123 N C 1.530 177.039 175.510 -0.002 0.000 1.078 123 N CA 0.553 53.613 53.050 0.017 0.000 0.902 123 N CB -0.624 37.866 38.487 0.005 0.000 0.970 123 N HN 0.313 nan 8.380 nan 0.000 0.451 124 H N 1.434 120.456 119.070 -0.080 0.000 2.261 124 H HA -0.008 4.548 4.556 -0.000 0.000 0.301 124 H C 2.046 177.262 175.328 -0.187 0.000 1.067 124 H CA 1.696 57.669 56.048 -0.125 0.000 1.297 124 H CB -0.162 29.536 29.762 -0.106 0.000 1.377 124 H HN 0.378 nan 8.280 nan 0.000 0.492 125 N N 1.272 119.940 118.700 -0.053 0.000 2.216 125 N HA -0.118 4.621 4.740 -0.000 0.000 0.183 125 N C 0.789 176.173 175.510 -0.209 0.000 1.017 125 N CA 1.206 54.099 53.050 -0.261 0.000 0.861 125 N CB -0.078 38.192 38.487 -0.361 0.000 0.986 125 N HN 0.338 nan 8.380 nan 0.000 0.428 126 A N -0.002 122.754 122.820 -0.108 0.000 2.687 126 A HA -0.015 4.305 4.320 -0.000 0.000 0.299 126 A C 1.272 178.804 177.584 -0.087 0.000 1.497 126 A CA 1.569 53.554 52.037 -0.086 0.000 0.751 126 A CB -2.189 16.756 19.000 -0.092 0.000 1.048 126 A HN 1.524 nan 8.150 nan 0.000 0.464 127 G N -1.847 106.911 108.800 -0.070 0.000 2.184 127 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.264 127 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.264 127 G C 1.500 176.354 174.900 -0.078 0.000 0.975 127 G CA 1.724 46.797 45.100 -0.044 0.000 0.642 127 G HN 2.234 nan 8.290 nan 0.000 0.536 128 S N -1.018 114.569 115.700 -0.189 0.000 2.419 128 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 128 S C 1.997 176.418 174.600 -0.298 0.000 1.019 128 S CA 1.899 59.938 58.200 -0.269 0.000 0.982 128 S CB -0.305 62.652 63.200 -0.405 0.000 0.789 128 S HN 0.582 nan 8.310 nan 0.000 0.490 129 Y N 1.933 122.123 120.300 -0.183 0.000 2.421 129 Y HA 0.030 4.580 4.550 -0.000 0.000 0.292 129 Y C 2.148 178.049 175.900 0.002 0.000 1.136 129 Y CA 0.758 58.744 58.100 -0.190 0.000 1.255 129 Y CB -0.346 38.050 38.460 -0.106 0.000 0.991 129 Y HN 0.352 nan 8.280 nan 0.000 0.552 130 D N -0.124 120.357 120.400 0.136 0.000 2.371 130 D HA -0.118 4.522 4.640 -0.000 0.000 0.221 130 D C 0.286 176.652 176.300 0.109 0.000 0.986 130 D CA 0.548 54.618 54.000 0.116 0.000 0.899 130 D CB -0.191 40.650 40.800 0.068 0.000 0.902 130 D HN 0.371 nan 8.370 nan 0.000 0.530 131 D N 1.189 121.648 120.400 0.097 0.000 2.458 131 D HA -0.019 4.621 4.640 -0.000 0.000 0.243 131 D C -1.489 174.904 176.300 0.156 0.000 1.146 131 D CA -1.493 52.565 54.000 0.097 0.000 0.877 131 D CB 2.059 42.897 40.800 0.062 0.000 1.176 131 D HN -0.085 nan 8.370 nan 0.000 0.461 132 P HA -0.094 nan 4.420 nan 0.000 0.219 132 P C 0.804 178.180 177.300 0.126 0.000 1.146 132 P CA 1.102 64.267 63.100 0.108 0.000 0.808 132 P CB 0.224 31.970 31.700 0.076 0.000 0.779 133 R N -2.524 118.063 120.500 0.146 0.000 2.310 133 R HA 0.130 4.470 4.340 -0.000 0.000 0.202 133 R C 0.567 176.992 176.300 0.209 0.000 0.933 133 R CA -0.224 55.968 56.100 0.153 0.000 1.054 133 R CB -0.377 30.007 30.300 0.141 0.000 0.985 133 R HN 0.188 nan 8.270 nan 0.000 0.489 134 F N 1.959 121.955 119.950 0.076 0.000 2.399 134 F HA 0.295 4.822 4.527 -0.000 0.000 0.342 134 F C -0.063 175.792 175.800 0.092 0.000 1.106 134 F CA -0.677 57.375 58.000 0.087 0.000 1.196 134 F CB 0.739 39.802 39.000 0.104 0.000 1.163 134 F HN -0.354 nan 8.300 nan 0.000 0.547 135 K N 6.583 126.429 120.400 -0.923 0.000 2.482 135 K HA 0.431 4.751 4.320 -0.000 0.000 0.251 135 K C -2.094 173.833 176.600 -1.122 0.000 0.936 135 K CA -0.960 54.823 56.287 -0.839 0.000 0.791 135 K CB 1.942 34.275 32.500 -0.278 0.000 1.213 135 K HN 0.693 nan 8.250 nan 0.000 0.428 136 L N 4.447 125.189 121.223 -0.802 0.000 2.307 136 L HA 0.475 4.815 4.340 -0.000 0.000 0.282 136 L C -1.264 175.545 176.870 -0.100 0.000 1.051 136 L CA -0.344 54.320 54.840 -0.293 0.000 0.804 136 L CB 1.657 43.694 42.059 -0.036 0.000 1.197 136 L HN 0.321 nan 8.230 nan 0.000 0.431 137 V N 5.809 125.725 119.914 0.002 0.000 2.604 137 V HA 0.500 4.620 4.120 -0.000 0.000 0.305 137 V C -0.403 175.743 176.094 0.086 0.000 1.043 137 V CA -0.693 61.654 62.300 0.078 0.000 0.888 137 V CB 1.968 33.913 31.823 0.204 0.000 0.995 137 V HN 0.492 nan 8.190 nan 0.000 0.429 138 I N 3.998 124.613 120.570 0.076 0.000 2.330 138 I HA 0.680 4.850 4.170 -0.000 0.000 0.289 138 I C -0.404 175.760 176.117 0.077 0.000 1.001 138 I CA 0.125 61.464 61.300 0.064 0.000 1.193 138 I CB 0.933 38.956 38.000 0.038 0.000 1.345 138 I HN 0.765 nan 8.210 nan 0.000 0.461 139 D N 3.713 124.165 120.400 0.087 0.000 2.798 139 D HA 0.086 4.726 4.640 -0.000 0.000 0.265 139 D C -1.263 175.082 176.300 0.075 0.000 1.223 139 D CA -0.483 53.572 54.000 0.091 0.000 0.743 139 D CB 1.441 42.334 40.800 0.154 0.000 1.276 139 D HN 0.378 nan 8.370 nan 0.000 0.421 140 D N -0.070 120.359 120.400 0.049 0.000 2.458 140 D HA 0.309 4.949 4.640 -0.000 0.000 0.243 140 D C 1.409 177.736 176.300 0.044 0.000 1.146 140 D CA 0.894 54.903 54.000 0.014 0.000 0.877 140 D CB 1.388 42.185 40.800 -0.005 0.000 1.176 140 D HN 0.443 nan 8.370 nan 0.000 0.461 141 G N 2.434 111.202 108.800 -0.053 0.000 2.422 141 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 141 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 141 G C 1.619 176.482 174.900 -0.063 0.000 1.140 141 G CA 0.647 45.695 45.100 -0.087 0.000 0.775 141 G HN 0.479 nan 8.290 nan 0.000 0.545 142 V N 1.867 121.676 119.914 -0.175 0.000 2.343 142 V HA -0.150 3.969 4.120 -0.000 0.000 0.247 142 V C 3.125 179.279 176.094 0.100 0.000 1.051 142 V CA 2.245 64.528 62.300 -0.027 0.000 1.036 142 V CB -1.273 30.507 31.823 -0.071 0.000 0.654 142 V HN 0.645 nan 8.190 nan 0.000 0.451 143 N N -1.196 117.546 118.700 0.071 0.000 2.520 143 N HA -0.155 4.585 4.740 -0.000 0.000 0.185 143 N C 1.352 176.914 175.510 0.085 0.000 1.068 143 N CA 0.852 53.939 53.050 0.061 0.000 0.911 143 N CB -0.606 37.896 38.487 0.025 0.000 0.961 143 N HN 0.449 nan 8.380 nan 0.000 0.446 144 F N 0.356 120.342 119.950 0.061 0.000 2.726 144 F HA 0.256 4.783 4.527 -0.000 0.000 0.296 144 F C 1.714 177.595 175.800 0.134 0.000 1.250 144 F CA -0.143 57.919 58.000 0.103 0.000 1.434 144 F CB 0.083 39.159 39.000 0.126 0.000 1.043 144 F HN 0.136 nan 8.300 nan 0.000 0.508 145 V N -0.037 120.011 119.914 0.223 0.000 3.649 145 V HA -0.036 4.084 4.120 -0.000 0.000 0.275 145 V C 1.707 177.834 176.094 0.056 0.000 1.281 145 V CA 0.923 63.309 62.300 0.144 0.000 1.143 145 V CB -0.367 31.517 31.823 0.102 0.000 0.892 145 V HN 0.326 nan 8.190 nan 0.000 0.441 146 N N 0.212 118.905 118.700 -0.013 0.000 2.290 146 N HA 0.026 4.766 4.740 -0.000 0.000 0.179 146 N C 0.510 175.946 175.510 -0.124 0.000 1.016 146 N CA 0.426 53.422 53.050 -0.090 0.000 0.871 146 N CB 0.025 38.417 38.487 -0.158 0.000 0.987 146 N HN 0.666 nan 8.380 nan 0.000 0.431 147 Q N -1.797 117.891 119.800 -0.186 0.000 0.421 147 Q HA -0.136 4.204 4.340 -0.000 0.000 0.233 147 Q C -0.675 175.168 176.000 -0.263 0.000 1.100 147 Q CA 0.964 56.714 55.803 -0.089 0.000 0.201 147 Q CB -1.035 27.733 28.738 0.050 0.000 5.634 147 Q HN 0.148 nan 8.270 nan 0.000 0.292 148 T N 0.568 115.054 114.554 -0.114 0.000 3.242 148 T HA 0.345 4.695 4.350 -0.000 0.000 0.253 148 T C 0.030 174.696 174.700 -0.058 0.000 0.946 148 T CA 0.365 62.407 62.100 -0.096 0.000 0.944 148 T CB -0.104 68.732 68.868 -0.054 0.000 1.122 148 T HN 0.622 nan 8.240 nan 0.000 0.546 149 S N 0.830 116.498 115.700 -0.053 0.000 3.445 149 S HA -0.203 4.267 4.470 -0.000 0.000 0.319 149 S C 0.552 175.108 174.600 -0.074 0.000 1.209 149 S CA 0.590 58.761 58.200 -0.048 0.000 0.934 149 S CB -1.377 61.793 63.200 -0.050 0.000 0.999 149 S HN 0.732 nan 8.310 nan 0.000 0.582 150 Q N 0.248 120.013 119.800 -0.059 0.000 2.382 150 Q HA 0.525 4.865 4.340 -0.000 0.000 0.229 150 Q C 0.329 176.094 176.000 -0.391 0.000 1.006 150 Q CA 0.374 56.053 55.803 -0.205 0.000 0.916 150 Q CB 1.016 29.712 28.738 -0.069 0.000 1.235 150 Q HN 0.330 nan 8.270 nan 0.000 0.512 151 T N 1.284 115.338 114.554 -0.833 0.000 3.295 151 T HA 0.574 4.924 4.350 -0.000 0.000 0.331 151 T C -1.823 172.422 174.700 -0.759 0.000 1.142 151 T CA -0.531 61.203 62.100 -0.611 0.000 1.078 151 T CB 0.248 68.958 68.868 -0.264 0.000 1.150 151 T HN 0.380 nan 8.240 nan 0.000 0.465 152 F N 2.011 122.003 119.950 0.071 0.000 2.611 152 F HA 0.566 5.093 4.527 -0.000 0.000 0.324 152 F C 1.064 176.902 175.800 0.063 0.000 1.061 152 F CA -1.039 57.010 58.000 0.083 0.000 0.954 152 F CB 1.539 40.569 39.000 0.050 0.000 1.301 152 F HN 0.430 nan 8.300 nan 0.000 0.482 153 D N -0.004 120.528 120.400 0.220 0.000 2.324 153 D HA 0.168 4.808 4.640 -0.000 0.000 0.212 153 D C -0.229 176.008 176.300 -0.104 0.000 0.984 153 D CA 1.123 55.122 54.000 -0.002 0.000 0.885 153 D CB 1.068 41.742 40.800 -0.209 0.000 0.996 153 D HN 0.056 nan 8.370 nan 0.000 0.505 154 V N 1.444 121.317 119.914 -0.069 0.000 2.760 154 V HA 0.411 4.531 4.120 -0.000 0.000 0.309 154 V C -0.549 175.482 176.094 -0.105 0.000 1.077 154 V CA -0.722 61.504 62.300 -0.124 0.000 0.910 154 V CB 2.931 34.632 31.823 -0.203 0.000 1.008 154 V HN -0.118 nan 8.190 nan 0.000 0.424 155 I N 5.022 125.520 120.570 -0.121 0.000 2.436 155 I HA 0.529 4.699 4.170 -0.000 0.000 0.289 155 I C -0.843 175.107 176.117 -0.278 0.000 1.010 155 I CA -0.346 60.864 61.300 -0.151 0.000 1.098 155 I CB 1.901 39.926 38.000 0.042 0.000 1.266 155 I HN 0.418 nan 8.210 nan 0.000 0.434 156 I N 4.946 125.369 120.570 -0.246 0.000 2.362 156 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 156 I C -0.034 175.980 176.117 -0.172 0.000 0.994 156 I CA -0.275 60.867 61.300 -0.264 0.000 1.158 156 I CB 1.824 39.710 38.000 -0.191 0.000 1.315 156 I HN 0.445 nan 8.210 nan 0.000 0.451 157 S N 3.488 119.064 115.700 -0.207 0.000 2.437 157 S HA 0.186 4.656 4.470 -0.000 0.000 0.305 157 S C 0.478 175.123 174.600 0.075 0.000 1.109 157 S CA -0.542 57.673 58.200 0.024 0.000 1.099 157 S CB 1.165 64.482 63.200 0.195 0.000 1.004 157 S HN 0.673 nan 8.310 nan 0.000 0.475 158 D N 2.426 122.900 120.400 0.124 0.000 2.317 158 D HA 0.094 4.733 4.640 -0.000 0.000 0.211 158 D C 0.568 176.955 176.300 0.146 0.000 0.966 158 D CA 0.687 54.786 54.000 0.166 0.000 0.876 158 D CB 0.071 40.968 40.800 0.162 0.000 0.927 158 D HN 0.674 nan 8.370 nan 0.000 0.519 159 C N -2.871 116.518 119.300 0.149 0.000 3.293 159 C HA 0.686 5.146 4.460 -0.000 0.000 0.362 159 C C -0.154 174.969 174.990 0.222 0.000 1.539 159 C CA -0.709 58.388 59.018 0.132 0.000 1.201 159 C CB 0.822 28.604 27.740 0.071 0.000 1.770 159 C HN 0.196 nan 8.230 nan 0.000 0.440 160 T N -1.240 113.434 114.554 0.199 0.000 2.738 160 T HA 0.584 4.933 4.350 -0.000 0.000 0.298 160 T C 0.073 174.840 174.700 0.112 0.000 0.962 160 T CA 1.453 63.721 62.100 0.281 0.000 0.972 160 T CB -0.186 68.825 68.868 0.239 0.000 0.928 160 T HN 2.578 nan 8.240 nan 0.000 0.474 172 S N 0.291 115.856 115.700 -0.225 0.000 2.425 172 S HA 0.227 4.697 4.470 -0.000 0.000 0.225 172 S C 2.369 176.850 174.600 -0.198 0.000 1.024 172 S CA 0.682 58.796 58.200 -0.144 0.000 0.951 172 S CB -0.703 62.635 63.200 0.230 0.000 0.796 172 S HN 1.023 nan 8.310 nan 0.000 0.498 173 A N 1.058 123.827 122.820 -0.084 0.000 2.121 173 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 173 A C 1.733 179.303 177.584 -0.024 0.000 1.154 173 A CA 0.862 52.863 52.037 -0.060 0.000 0.679 173 A CB -0.686 18.319 19.000 0.008 0.000 0.795 173 A HN 0.476 nan 8.150 nan 0.000 0.458 174 F N -0.342 119.478 119.950 -0.218 0.000 2.187 174 F HA -0.034 4.492 4.527 -0.000 0.000 0.295 174 F C 1.862 177.603 175.800 -0.099 0.000 1.091 174 F CA 0.689 58.604 58.000 -0.142 0.000 1.308 174 F CB -0.632 38.284 39.000 -0.139 0.000 1.030 174 F HN 0.309 nan 8.300 nan 0.000 0.487 175 Y N 0.993 120.986 120.300 -0.512 0.000 2.242 175 Y HA -0.123 4.427 4.550 -0.000 0.000 0.291 175 Y C 2.622 178.038 175.900 -0.807 0.000 1.137 175 Y CA 1.077 58.734 58.100 -0.738 0.000 1.181 175 Y CB -1.474 36.659 38.460 -0.546 0.000 0.989 175 Y HN 0.287 nan 8.280 nan 0.000 0.527 176 E N -0.057 119.616 120.200 -0.878 0.000 2.085 176 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 176 E C 2.572 178.989 176.600 -0.304 0.000 0.994 176 E CA 1.288 57.226 56.400 -0.769 0.000 0.801 176 E CB -0.521 28.870 29.700 -0.515 0.000 0.743 176 E HN 0.435 nan 8.360 nan 0.000 0.453 177 G N 0.627 109.332 108.800 -0.158 0.000 2.459 177 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.217 177 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.217 177 G C 1.766 176.684 174.900 0.030 0.000 1.183 177 G CA 1.019 46.125 45.100 0.011 0.000 0.776 177 G HN 0.434 nan 8.290 nan 0.000 0.552 178 C N 0.060 119.330 119.300 -0.049 0.000 2.398 178 C HA -0.024 4.436 4.460 -0.000 0.000 0.276 178 C C 2.760 177.774 174.990 0.039 0.000 1.222 178 C CA 1.259 60.272 59.018 -0.009 0.000 1.746 178 C CB -0.606 26.990 27.740 -0.239 0.000 2.039 178 C HN 0.487 nan 8.230 nan 0.000 0.470 179 K N 0.662 121.001 120.400 -0.101 0.000 2.057 179 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 179 K C 2.651 179.217 176.600 -0.057 0.000 1.050 179 K CA 1.686 57.886 56.287 -0.145 0.000 0.935 179 K CB -0.251 31.963 32.500 -0.477 0.000 0.715 179 K HN 0.443 nan 8.250 nan 0.000 0.439 180 R N 0.692 121.160 120.500 -0.054 0.000 2.119 180 R HA -0.189 4.151 4.340 -0.000 0.000 0.246 180 R C 2.219 178.539 176.300 0.034 0.000 1.146 180 R CA 2.072 58.165 56.100 -0.012 0.000 0.962 180 R CB -2.040 28.259 30.300 -0.001 0.000 0.863 180 R HN 0.674 nan 8.270 nan 0.000 0.442 181 C N -1.936 117.418 119.300 0.090 0.000 2.563 181 C HA 0.695 5.155 4.460 -0.000 0.000 0.307 181 C C 0.359 175.455 174.990 0.176 0.000 1.371 181 C CA -1.231 57.864 59.018 0.129 0.000 1.772 181 C CB -1.441 26.438 27.740 0.231 0.000 2.283 181 C HN 0.466 nan 8.230 nan 0.000 0.570 182 L N 2.828 124.140 121.223 0.148 0.000 2.287 182 L HA 0.385 4.725 4.340 -0.000 0.000 0.287 182 L C -0.234 176.708 176.870 0.119 0.000 1.022 182 L CA -0.086 54.859 54.840 0.175 0.000 0.814 182 L CB 0.879 43.059 42.059 0.201 0.000 1.217 182 L HN 0.317 nan 8.230 nan 0.000 0.420 183 N N 4.710 123.480 118.700 0.116 0.000 2.207 183 N HA -0.074 4.666 4.740 -0.000 0.000 0.220 183 N C -1.655 173.922 175.510 0.111 0.000 1.303 183 N CA -0.430 52.680 53.050 0.099 0.000 0.875 183 N CB 0.138 38.699 38.487 0.123 0.000 1.094 183 N HN 0.354 nan 8.380 nan 0.000 0.435 184 P HA -0.073 nan 4.420 nan 0.000 0.215 184 P C 0.855 178.220 177.300 0.107 0.000 1.153 184 P CA 1.434 64.585 63.100 0.085 0.000 0.853 184 P CB 0.001 31.740 31.700 0.064 0.000 0.788 185 G N -1.047 107.834 108.800 0.136 0.000 3.026 185 G HA2 0.157 4.117 3.960 -0.000 0.000 0.208 185 G HA3 0.157 4.117 3.960 -0.000 0.000 0.208 185 G C 0.800 175.809 174.900 0.181 0.000 1.169 185 G CA 0.182 45.357 45.100 0.125 0.000 0.788 185 G HN 0.394 nan 8.290 nan 0.000 0.533 186 G N -0.239 108.678 108.800 0.195 0.000 2.599 186 G HA2 0.510 4.470 3.960 -0.000 0.000 0.264 186 G HA3 0.510 4.470 3.960 -0.000 0.000 0.264 186 G C -0.565 174.375 174.900 0.066 0.000 1.200 186 G CA -0.548 44.663 45.100 0.186 0.000 0.896 186 G HN 0.230 nan 8.290 nan 0.000 0.536 187 I N -0.574 119.971 120.570 -0.042 0.000 2.608 187 I HA 0.377 4.547 4.170 -0.000 0.000 0.295 187 I C -1.350 174.618 176.117 -0.249 0.000 1.049 187 I CA -0.681 60.443 61.300 -0.293 0.000 1.063 187 I CB 2.496 40.193 38.000 -0.505 0.000 1.248 187 I HN 0.409 nan 8.210 nan 0.000 0.424 188 F N 7.057 126.673 119.950 -0.556 0.000 2.467 188 F HA 0.705 5.232 4.527 -0.000 0.000 0.336 188 F C -0.634 174.891 175.800 -0.458 0.000 1.123 188 F CA -0.676 57.042 58.000 -0.470 0.000 0.964 188 F CB 1.343 39.983 39.000 -0.599 0.000 1.136 188 F HN 0.212 nan 8.300 nan 0.000 0.447 189 V N 3.107 122.505 119.914 -0.861 0.000 2.769 189 V HA 1.027 5.147 4.120 -0.000 0.000 0.312 189 V C -0.977 174.642 176.094 -0.792 0.000 1.061 189 V CA -0.465 61.483 62.300 -0.587 0.000 0.931 189 V CB 0.972 32.689 31.823 -0.175 0.000 1.010 189 V HN 1.247 nan 8.190 nan 0.000 0.433 190 A N 2.850 125.439 122.820 -0.384 0.000 2.572 190 A HA 0.699 5.019 4.320 -0.000 0.000 0.295 190 A C -0.758 176.867 177.584 0.068 0.000 1.072 190 A CA -0.710 51.224 52.037 -0.171 0.000 0.691 190 A CB 2.001 20.971 19.000 -0.050 0.000 1.291 190 A HN 1.098 nan 8.150 nan 0.000 0.404 191 Q N 1.604 121.472 119.800 0.114 0.000 2.296 191 Q HA 0.153 4.493 4.340 -0.000 0.000 0.262 191 Q C -0.828 175.179 176.000 0.012 0.000 0.981 191 Q CA 0.349 56.197 55.803 0.074 0.000 0.905 191 Q CB 0.604 29.452 28.738 0.182 0.000 1.186 191 Q HN 0.836 nan 8.270 nan 0.000 0.399 192 N N 2.674 121.310 118.700 -0.106 0.000 2.299 192 N HA 0.178 4.918 4.740 -0.000 0.000 0.246 192 N C -0.280 175.174 175.510 -0.094 0.000 1.254 192 N CA 0.626 53.672 53.050 -0.006 0.000 0.879 192 N CB 0.456 39.036 38.487 0.154 0.000 1.214 192 N HN 0.900 nan 8.380 nan 0.000 0.510 193 G N 0.785 109.481 108.800 -0.173 0.000 2.781 193 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.683 193 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.683 193 G C -0.280 174.539 174.900 -0.135 0.000 1.390 193 G CA -0.287 44.728 45.100 -0.141 0.000 0.850 193 G HN 0.403 nan 8.290 nan 0.000 0.557 194 V N -1.433 118.452 119.914 -0.049 0.000 2.649 194 V HA 0.561 4.681 4.120 -0.000 0.000 0.292 194 V C 1.243 177.357 176.094 0.033 0.000 1.055 194 V CA 0.454 62.755 62.300 0.002 0.000 1.023 194 V CB 1.138 33.011 31.823 0.083 0.000 0.992 194 V HN 1.394 nan 8.190 nan 0.000 0.480 195 C N 3.882 123.218 119.300 0.059 0.000 2.799 195 C HA 0.243 4.703 4.460 -0.000 0.000 0.267 195 C C 1.770 176.887 174.990 0.212 0.000 1.257 195 C CA 0.209 59.283 59.018 0.095 0.000 1.702 195 C CB -1.359 26.392 27.740 0.018 0.000 1.934 195 C HN 1.049 nan 8.230 nan 0.000 0.594 196 F N 1.546 121.519 119.950 0.038 0.000 2.075 196 F HA -0.073 4.454 4.527 -0.000 0.000 0.297 196 F C 1.958 177.649 175.800 -0.182 0.000 1.113 196 F CA 1.776 59.706 58.000 -0.117 0.000 1.218 196 F CB -0.473 38.431 39.000 -0.160 0.000 0.984 196 F HN 0.081 nan 8.300 nan 0.000 0.472 197 L N -0.602 120.519 121.223 -0.171 0.000 2.046 197 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 197 L C 0.151 176.878 176.870 -0.239 0.000 1.077 197 L CA 1.120 55.799 54.840 -0.267 0.000 0.747 197 L CB -0.681 41.344 42.059 -0.057 0.000 0.896 197 L HN 0.325 nan 8.230 nan 0.000 0.432 198 Q N -2.367 117.362 119.800 -0.120 0.000 2.377 198 Q HA 0.376 4.716 4.340 -0.000 0.000 0.279 198 Q C -0.743 175.237 176.000 -0.033 0.000 1.049 198 Q CA -0.607 55.153 55.803 -0.073 0.000 0.825 198 Q CB 1.543 30.265 28.738 -0.026 0.000 1.401 198 Q HN -0.104 nan 8.270 nan 0.000 0.404 199 Q N 0.402 120.186 119.800 -0.027 0.000 2.149 199 Q HA 0.208 4.548 4.340 -0.000 0.000 0.221 199 Q C 0.127 176.116 176.000 -0.018 0.000 0.807 199 Q CA 0.095 55.882 55.803 -0.027 0.000 1.000 199 Q CB 0.912 29.642 28.738 -0.012 0.000 1.157 199 Q HN 0.767 nan 8.270 nan 0.000 0.487 200 E N 1.188 121.389 120.200 0.002 0.000 2.077 200 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 200 E C 1.285 177.917 176.600 0.053 0.000 0.989 200 E CA 1.180 57.596 56.400 0.027 0.000 0.800 200 E CB 0.089 29.805 29.700 0.027 0.000 0.746 200 E HN 0.376 nan 8.360 nan 0.000 0.452 201 E N 0.234 120.463 120.200 0.048 0.000 2.097 201 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 201 E C 2.049 178.716 176.600 0.112 0.000 1.000 201 E CA 1.080 57.528 56.400 0.081 0.000 0.804 201 E CB -0.181 29.557 29.700 0.063 0.000 0.740 201 E HN 0.305 nan 8.360 nan 0.000 0.454 202 A N 0.893 123.723 122.820 0.017 0.000 1.877 202 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 202 A C 2.149 179.850 177.584 0.195 0.000 1.186 202 A CA 1.263 53.276 52.037 -0.040 0.000 0.620 202 A CB -0.591 18.143 19.000 -0.444 0.000 0.822 202 A HN 0.166 nan 8.150 nan 0.000 0.443 203 I N -0.425 120.215 120.570 0.116 0.000 2.179 203 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 203 I C 2.298 178.549 176.117 0.223 0.000 1.088 203 I CA 1.858 63.248 61.300 0.150 0.000 1.357 203 I CB -0.383 37.661 38.000 0.074 0.000 1.051 203 I HN 0.375 nan 8.210 nan 0.000 0.409 204 D N 0.403 120.921 120.400 0.197 0.000 2.084 204 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 204 D C 2.277 178.752 176.300 0.292 0.000 0.990 204 D CA 1.560 55.685 54.000 0.209 0.000 0.826 204 D CB 0.077 40.976 40.800 0.165 0.000 0.971 204 D HN 0.086 nan 8.370 nan 0.000 0.453 205 S N -0.835 115.072 115.700 0.344 0.000 2.368 205 S HA -0.266 4.204 4.470 -0.000 0.000 0.226 205 S C 1.856 176.670 174.600 0.357 0.000 1.044 205 S CA 1.366 59.811 58.200 0.408 0.000 1.062 205 S CB -0.664 62.814 63.200 0.463 0.000 0.931 205 S HN 0.445 nan 8.310 nan 0.000 0.440 206 H N 1.561 120.829 119.070 0.330 0.000 2.319 206 H HA -0.045 4.511 4.556 -0.000 0.000 0.299 206 H C 2.478 177.917 175.328 0.186 0.000 1.092 206 H CA 2.069 58.256 56.048 0.232 0.000 1.302 206 H CB -0.285 29.669 29.762 0.320 0.000 1.373 206 H HN 0.295 nan 8.280 nan 0.000 0.497 207 R N 0.635 121.377 120.500 0.404 0.000 2.080 207 R HA -0.177 4.163 4.340 -0.000 0.000 0.236 207 R C 2.774 179.216 176.300 0.237 0.000 1.137 207 R CA 2.603 58.877 56.100 0.290 0.000 0.943 207 R CB -0.181 30.243 30.300 0.207 0.000 0.846 207 R HN 0.359 nan 8.270 nan 0.000 0.431 208 K N 0.849 121.423 120.400 0.290 0.000 2.002 208 K HA -0.095 4.224 4.320 -0.000 0.000 0.209 208 K C 2.165 179.029 176.600 0.440 0.000 1.048 208 K CA 1.692 58.211 56.287 0.388 0.000 0.930 208 K CB -1.184 31.610 32.500 0.490 0.000 0.714 208 K HN 0.271 nan 8.250 nan 0.000 0.438 209 L N 1.142 122.541 121.223 0.294 0.000 2.127 209 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 209 L C 2.745 179.749 176.870 0.223 0.000 1.089 209 L CA 1.447 56.379 54.840 0.153 0.000 0.757 209 L CB -0.217 41.725 42.059 -0.194 0.000 0.899 209 L HN 0.341 nan 8.230 nan 0.000 0.434 210 S N -1.993 113.769 115.700 0.103 0.000 2.447 210 S HA -0.209 4.261 4.470 -0.000 0.000 0.233 210 S C 1.824 176.477 174.600 0.089 0.000 1.006 210 S CA 0.679 58.922 58.200 0.073 0.000 0.957 210 S CB -0.454 62.785 63.200 0.065 0.000 0.773 210 S HN 0.536 nan 8.310 nan 0.000 0.507 211 H N -1.129 117.878 119.070 -0.104 0.000 2.462 211 H HA -0.059 4.497 4.556 -0.000 0.000 0.292 211 H C 0.975 175.949 175.328 -0.590 0.000 1.049 211 H CA 1.223 57.032 56.048 -0.397 0.000 1.334 211 H CB 0.143 29.526 29.762 -0.631 0.000 1.404 211 H HN 0.486 nan 8.280 nan 0.000 0.544 212 Y N -1.613 118.616 120.300 -0.119 0.000 2.430 212 Y HA 0.208 4.758 4.550 -0.000 0.000 0.248 212 Y C -0.467 175.015 175.900 -0.697 0.000 1.108 212 Y CA -0.339 57.480 58.100 -0.470 0.000 1.264 212 Y CB 0.649 38.759 38.460 -0.584 0.000 1.172 212 Y HN -0.030 nan 8.280 nan 0.000 0.520 213 F N -0.836 119.121 119.950 0.011 0.000 2.563 213 F HA 0.314 4.841 4.527 -0.000 0.000 0.316 213 F C 1.120 176.909 175.800 -0.020 0.000 1.076 213 F CA -1.033 56.952 58.000 -0.026 0.000 0.921 213 F CB 1.763 40.717 39.000 -0.078 0.000 1.209 213 F HN -0.241 nan 8.300 nan 0.000 0.462 214 S N -1.118 114.692 115.700 0.183 0.000 2.528 214 S HA 0.062 4.532 4.470 -0.000 0.000 0.219 214 S C -0.081 174.594 174.600 0.126 0.000 0.985 214 S CA 0.397 58.668 58.200 0.119 0.000 0.914 214 S CB -0.202 63.053 63.200 0.091 0.000 0.776 214 S HN 0.650 nan 8.310 nan 0.000 0.526 215 D N 0.408 120.896 120.400 0.146 0.000 2.575 215 D HA 0.530 5.170 4.640 -0.000 0.000 0.250 215 D C -1.597 174.767 176.300 0.107 0.000 1.279 215 D CA -0.396 53.690 54.000 0.143 0.000 0.925 215 D CB 1.953 42.866 40.800 0.188 0.000 1.261 215 D HN 0.029 nan 8.370 nan 0.000 0.567 216 V N 3.147 123.081 119.914 0.034 0.000 2.577 216 V HA 0.985 5.105 4.120 -0.000 0.000 0.303 216 V C 0.672 176.714 176.094 -0.087 0.000 1.042 216 V CA -0.293 61.926 62.300 -0.135 0.000 0.872 216 V CB 1.366 32.934 31.823 -0.424 0.000 0.998 216 V HN 0.675 nan 8.190 nan 0.000 0.423 217 G N 3.042 111.803 108.800 -0.065 0.000 2.634 217 G HA2 0.791 4.750 3.960 -0.000 0.000 0.309 217 G HA3 0.791 4.750 3.960 -0.000 0.000 0.309 217 G C -2.015 172.694 174.900 -0.320 0.000 1.299 217 G CA -0.485 44.604 45.100 -0.018 0.000 0.798 217 G HN 0.354 nan 8.290 nan 0.000 0.490 218 F N -0.279 119.827 119.950 0.260 0.000 2.599 218 F HA 0.670 5.197 4.527 -0.000 0.000 0.311 218 F C -0.304 175.588 175.800 0.153 0.000 1.076 218 F CA -0.783 57.340 58.000 0.205 0.000 0.937 218 F CB 2.312 41.371 39.000 0.098 0.000 1.282 218 F HN 0.711 nan 8.300 nan 0.000 0.460 219 Y N -0.073 120.274 120.300 0.078 0.000 2.686 219 Y HA 0.906 5.456 4.550 -0.000 0.000 0.330 219 Y C -1.274 174.665 175.900 0.066 0.000 1.082 219 Y CA -1.387 56.562 58.100 -0.251 0.000 1.158 219 Y CB 1.078 38.940 38.460 -0.997 0.000 1.333 219 Y HN 0.595 nan 8.280 nan 0.000 0.519 220 Q N 0.963 120.850 119.800 0.145 0.000 2.462 220 Q HA 0.907 5.247 4.340 -0.000 0.000 0.285 220 Q C -1.946 174.197 176.000 0.238 0.000 1.035 220 Q CA -0.834 55.064 55.803 0.159 0.000 0.799 220 Q CB 2.123 30.885 28.738 0.040 0.000 1.452 220 Q HN 1.277 nan 8.270 nan 0.000 0.404 221 A N 0.330 123.312 122.820 0.270 0.000 2.604 221 A HA 0.905 5.225 4.320 -0.000 0.000 0.295 221 A C -1.599 176.061 177.584 0.127 0.000 1.067 221 A CA -0.476 51.689 52.037 0.213 0.000 0.683 221 A CB 1.586 20.698 19.000 0.187 0.000 1.281 221 A HN 1.350 nan 8.150 nan 0.000 0.407 222 A N 1.371 124.233 122.820 0.069 0.000 2.273 222 A HA 0.653 4.973 4.320 -0.000 0.000 0.320 222 A C -0.819 176.749 177.584 -0.027 0.000 1.358 222 A CA -0.220 51.841 52.037 0.040 0.000 0.910 222 A CB -0.462 18.571 19.000 0.055 0.000 1.159 222 A HN 0.672 nan 8.150 nan 0.000 0.526 223 I N 4.816 125.382 120.570 -0.007 0.000 2.304 223 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 223 I C -1.521 174.543 176.117 -0.088 0.000 1.018 223 I CA -1.736 59.504 61.300 -0.099 0.000 1.260 223 I CB 1.529 39.474 38.000 -0.091 0.000 1.390 223 I HN 0.414 nan 8.210 nan 0.000 0.475 224 P HA -0.169 nan 4.420 nan 0.000 0.216 224 P C 1.164 178.433 177.300 -0.053 0.000 1.154 224 P CA 1.548 64.652 63.100 0.005 0.000 0.865 224 P CB 0.118 31.899 31.700 0.135 0.000 0.789 225 T N -2.970 111.446 114.554 -0.229 0.000 3.100 225 T HA 0.021 4.371 4.350 -0.000 0.000 0.253 225 T C -0.050 174.572 174.700 -0.129 0.000 1.118 225 T CA 0.426 62.353 62.100 -0.287 0.000 1.058 225 T CB -0.386 68.176 68.868 -0.510 0.000 0.953 225 T HN -0.029 nan 8.240 nan 0.000 0.515 226 Y N 1.662 121.970 120.300 0.013 0.000 2.518 226 Y HA 0.409 4.959 4.550 -0.000 0.000 0.344 226 Y C -0.018 175.955 175.900 0.121 0.000 0.982 226 Y CA -2.872 55.263 58.100 0.058 0.000 1.234 226 Y CB -0.684 37.774 38.460 -0.004 0.000 1.114 226 Y HN 0.147 nan 8.280 nan 0.000 0.515 227 Y N 1.900 122.341 120.300 0.236 0.000 2.511 227 Y HA 0.423 4.973 4.550 -0.000 0.000 0.332 227 Y C 1.069 177.095 175.900 0.211 0.000 1.177 227 Y CA 0.870 59.087 58.100 0.196 0.000 1.422 227 Y CB 0.765 39.374 38.460 0.248 0.000 1.271 227 Y HN 0.804 nan 8.280 nan 0.000 0.550 228 G N 2.703 111.187 108.800 -0.526 0.000 2.186 228 G HA2 0.315 4.275 3.960 -0.000 0.000 0.130 228 G HA3 0.315 4.275 3.960 -0.000 0.000 0.130 228 G C 0.419 175.184 174.900 -0.225 0.000 1.031 228 G CA 0.105 44.962 45.100 -0.405 0.000 0.697 228 G HN 1.923 nan 8.290 nan 0.000 0.494 229 G N -0.250 108.413 108.800 -0.229 0.000 2.498 229 G HA2 0.048 4.008 3.960 -0.000 0.000 0.245 229 G HA3 0.048 4.008 3.960 -0.000 0.000 0.245 229 G C 0.594 175.484 174.900 -0.016 0.000 1.204 229 G CA 0.226 45.255 45.100 -0.119 0.000 0.933 229 G HN 2.010 nan 8.290 nan 0.000 0.574 230 I N -0.673 119.912 120.570 0.025 0.000 2.779 230 I HA 0.673 4.843 4.170 -0.000 0.000 0.285 230 I C 0.547 176.661 176.117 -0.005 0.000 1.134 230 I CA -0.409 60.908 61.300 0.028 0.000 1.398 230 I CB 1.093 39.114 38.000 0.035 0.000 1.404 230 I HN 0.955 nan 8.210 nan 0.000 0.587 231 M N 4.983 124.544 119.600 -0.065 0.000 2.644 231 M HA 0.528 5.008 4.480 -0.000 0.000 0.316 231 M C -1.101 174.942 176.300 -0.428 0.000 1.200 231 M CA -0.127 55.034 55.300 -0.232 0.000 0.944 231 M CB 2.074 34.529 32.600 -0.242 0.000 1.691 231 M HN 0.756 nan 8.290 nan 0.000 0.471 232 T N 3.091 117.310 114.554 -0.558 0.000 2.841 232 T HA 0.635 4.985 4.350 -0.000 0.000 0.283 232 T C -1.380 172.946 174.700 -0.623 0.000 1.000 232 T CA -0.251 61.577 62.100 -0.453 0.000 0.977 232 T CB 0.737 69.422 68.868 -0.305 0.000 0.979 232 T HN 0.449 nan 8.240 nan 0.000 0.446 233 F N 1.710 121.550 119.950 -0.185 0.000 2.449 233 F HA 0.638 5.165 4.527 -0.000 0.000 0.342 233 F C 0.662 176.452 175.800 -0.017 0.000 1.127 233 F CA -1.120 56.694 58.000 -0.312 0.000 0.975 233 F CB 1.142 39.489 39.000 -1.089 0.000 1.146 233 F HN 0.683 nan 8.300 nan 0.000 0.444 234 A N 4.135 127.080 122.820 0.208 0.000 2.445 234 A HA 0.291 4.611 4.320 -0.000 0.000 0.242 234 A C -1.082 176.560 177.584 0.097 0.000 1.075 234 A CA -0.286 51.758 52.037 0.012 0.000 0.777 234 A CB 0.392 19.411 19.000 0.032 0.000 1.013 234 A HN 0.878 nan 8.150 nan 0.000 0.493 235 W N 1.759 122.927 121.300 -0.219 0.000 2.647 235 W HA 0.585 5.245 4.660 -0.000 0.000 0.328 235 W C -1.149 175.238 176.519 -0.219 0.000 1.018 235 W CA -0.451 56.846 57.345 -0.082 0.000 1.245 235 W CB 1.659 31.187 29.460 0.114 0.000 1.356 235 W HN 0.980 nan 8.180 nan 0.000 0.443 236 A N 4.081 126.570 122.820 -0.552 0.000 2.398 236 A HA 0.751 5.071 4.320 -0.000 0.000 0.301 236 A C -1.121 175.938 177.584 -0.876 0.000 1.041 236 A CA -0.412 51.181 52.037 -0.741 0.000 0.711 236 A CB 2.176 20.479 19.000 -1.162 0.000 1.240 236 A HN 0.477 nan 8.150 nan 0.000 0.420 237 T N 0.095 114.388 114.554 -0.436 0.000 2.827 237 T HA 0.381 4.731 4.350 -0.000 0.000 0.328 237 T C -0.931 173.871 174.700 0.170 0.000 1.598 237 T CA -0.273 61.765 62.100 -0.103 0.000 1.043 237 T CB 1.399 70.156 68.868 -0.185 0.000 1.447 237 T HN 0.412 nan 8.240 nan 0.000 0.491 238 D N 1.410 121.939 120.400 0.215 0.000 2.348 238 D HA 0.132 4.772 4.640 -0.000 0.000 0.211 238 D C 0.491 176.859 176.300 0.113 0.000 0.998 238 D CA 0.362 54.458 54.000 0.159 0.000 0.873 238 D CB 0.180 41.054 40.800 0.124 0.000 0.925 238 D HN 0.387 nan 8.370 nan 0.000 0.524 239 N N 1.576 120.337 118.700 0.103 0.000 2.555 239 N HA -0.037 4.703 4.740 -0.000 0.000 0.244 239 N C 0.253 175.842 175.510 0.131 0.000 1.114 239 N CA -0.131 52.975 53.050 0.093 0.000 0.963 239 N CB 0.542 39.068 38.487 0.064 0.000 1.276 239 N HN -0.054 nan 8.380 nan 0.000 0.510 240 D N 1.992 122.470 120.400 0.129 0.000 2.363 240 D HA -0.041 4.599 4.640 -0.000 0.000 0.226 240 D C 1.074 177.497 176.300 0.205 0.000 1.020 240 D CA 0.179 54.281 54.000 0.169 0.000 0.892 240 D CB 0.057 40.941 40.800 0.141 0.000 0.900 240 D HN 0.377 nan 8.370 nan 0.000 0.531 241 A N 0.721 123.633 122.820 0.153 0.000 1.935 241 A HA 0.090 4.410 4.320 -0.000 0.000 0.214 241 A C 2.385 180.041 177.584 0.121 0.000 1.178 241 A CA 0.269 52.392 52.037 0.143 0.000 0.640 241 A CB -0.663 18.385 19.000 0.080 0.000 0.825 241 A HN 0.261 nan 8.150 nan 0.000 0.447 242 L N -0.075 121.229 121.223 0.135 0.000 2.189 242 L HA -0.207 4.133 4.340 -0.000 0.000 0.214 242 L C 2.474 179.358 176.870 0.022 0.000 1.097 242 L CA 1.813 56.751 54.840 0.163 0.000 0.764 242 L CB -0.407 41.850 42.059 0.330 0.000 0.900 242 L HN 0.623 nan 8.230 nan 0.000 0.436 243 R N -1.624 118.714 120.500 -0.269 0.000 2.427 243 R HA 0.045 4.385 4.340 -0.000 0.000 0.262 243 R C 0.472 176.126 176.300 -1.077 0.000 0.943 243 R CA 0.035 55.511 56.100 -1.040 0.000 1.081 243 R CB -0.024 29.254 30.300 -1.702 0.000 1.166 243 R HN 0.394 nan 8.270 nan 0.000 0.534 244 H N 0.832 119.729 119.070 -0.289 0.000 2.512 244 H HA 0.271 4.827 4.556 -0.000 0.000 0.276 244 H C 0.011 175.258 175.328 -0.134 0.000 1.126 244 H CA -0.429 55.496 56.048 -0.205 0.000 1.060 244 H CB 0.475 30.161 29.762 -0.128 0.000 1.646 244 H HN 0.071 nan 8.280 nan 0.000 0.571 245 L N 2.157 123.337 121.223 -0.071 0.000 2.439 245 L HA 0.047 4.387 4.340 -0.000 0.000 0.269 245 L C 1.149 177.990 176.870 -0.049 0.000 1.179 245 L CA -0.213 54.603 54.840 -0.040 0.000 0.828 245 L CB 0.655 42.687 42.059 -0.045 0.000 1.106 245 L HN 0.227 nan 8.230 nan 0.000 0.467 246 S N 0.072 115.752 115.700 -0.034 0.000 2.579 246 S HA -0.048 4.422 4.470 -0.000 0.000 0.275 246 S C 1.038 175.602 174.600 -0.061 0.000 1.345 246 S CA 0.016 58.194 58.200 -0.036 0.000 1.031 246 S CB 1.326 64.512 63.200 -0.024 0.000 0.892 246 S HN 0.770 nan 8.310 nan 0.000 0.529 247 T N 0.037 114.557 114.554 -0.058 0.000 2.867 247 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 247 T C 1.559 176.216 174.700 -0.073 0.000 1.057 247 T CA 1.687 63.737 62.100 -0.083 0.000 1.136 247 T CB -0.746 68.081 68.868 -0.068 0.000 0.874 247 T HN 0.839 nan 8.240 nan 0.000 0.466 248 E N -0.096 120.078 120.200 -0.045 0.000 2.070 248 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 248 E C 2.125 178.711 176.600 -0.024 0.000 1.004 248 E CA 1.717 58.100 56.400 -0.028 0.000 0.805 248 E CB -0.384 29.305 29.700 -0.017 0.000 0.744 248 E HN 0.558 nan 8.360 nan 0.000 0.451 249 I N 0.815 121.367 120.570 -0.031 0.000 2.252 249 I HA -0.225 3.944 4.170 -0.000 0.000 0.245 249 I C 1.986 178.086 176.117 -0.029 0.000 1.102 249 I CA 0.976 62.263 61.300 -0.021 0.000 1.385 249 I CB -0.181 37.807 38.000 -0.019 0.000 1.064 249 I HN 0.250 nan 8.210 nan 0.000 0.414 250 I N 0.415 120.935 120.570 -0.082 0.000 2.226 250 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 250 I C 2.457 178.571 176.117 -0.005 0.000 1.100 250 I CA 1.413 62.643 61.300 -0.117 0.000 1.374 250 I CB -1.581 36.209 38.000 -0.350 0.000 1.057 250 I HN 0.398 nan 8.210 nan 0.000 0.413 251 Q N 1.577 121.370 119.800 -0.012 0.000 2.050 251 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 251 Q C 2.243 178.311 176.000 0.114 0.000 0.980 251 Q CA 2.438 58.282 55.803 0.067 0.000 0.840 251 Q CB -0.428 28.323 28.738 0.021 0.000 0.898 251 Q HN 0.431 nan 8.270 nan 0.000 0.424 252 A N 0.742 123.596 122.820 0.057 0.000 1.865 252 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 252 A C 2.183 179.803 177.584 0.061 0.000 1.191 252 A CA 1.860 53.926 52.037 0.049 0.000 0.623 252 A CB -0.620 18.397 19.000 0.029 0.000 0.826 252 A HN 0.470 nan 8.150 nan 0.000 0.444 253 R N -2.156 118.387 120.500 0.072 0.000 2.096 253 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 253 R C 2.012 178.380 176.300 0.113 0.000 1.127 253 R CA 1.512 57.659 56.100 0.078 0.000 0.968 253 R CB -0.490 29.854 30.300 0.072 0.000 0.861 253 R HN 0.595 nan 8.270 nan 0.000 0.440 254 F N 1.902 121.855 119.950 0.006 0.000 2.171 254 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 254 F C 2.452 178.240 175.800 -0.021 0.000 1.090 254 F CA 1.384 59.388 58.000 0.007 0.000 1.293 254 F CB -0.514 38.524 39.000 0.064 0.000 1.013 254 F HN -0.069 nan 8.300 nan 0.000 0.486 255 L N -0.038 121.147 121.223 -0.063 0.000 2.079 255 L HA 0.369 4.709 4.340 -0.000 0.000 0.210 255 L C 1.390 178.135 176.870 -0.209 0.000 1.081 255 L CA 1.690 56.431 54.840 -0.166 0.000 0.752 255 L CB -1.937 40.099 42.059 -0.039 0.000 0.896 255 L HN 0.430 nan 8.230 nan 0.000 0.433 256 A N -1.763 120.976 122.820 -0.134 0.000 2.455 256 A HA 0.794 5.114 4.320 -0.000 0.000 0.300 256 A C 0.285 177.815 177.584 -0.090 0.000 1.040 256 A CA 0.120 52.080 52.037 -0.130 0.000 0.697 256 A CB 0.216 19.170 19.000 -0.077 0.000 1.265 256 A HN 1.778 nan 8.150 nan 0.000 0.407 257 S N 0.428 116.065 115.700 -0.105 0.000 2.560 257 S HA 0.472 4.941 4.470 -0.000 0.000 0.284 257 S C 0.822 175.251 174.600 -0.284 0.000 1.327 257 S CA 0.194 58.295 58.200 -0.166 0.000 1.055 257 S CB 0.203 63.307 63.200 -0.160 0.000 0.868 257 S HN 1.928 nan 8.310 nan 0.000 0.506 258 G N 2.904 111.540 108.800 -0.273 0.000 2.985 258 G HA2 0.472 4.432 3.960 -0.000 0.000 0.282 258 G HA3 0.472 4.432 3.960 -0.000 0.000 0.282 258 G C 0.058 174.735 174.900 -0.372 0.000 0.791 258 G CA -0.393 44.498 45.100 -0.348 0.000 1.934 258 G HN 0.659 nan 8.290 nan 0.000 0.563 259 L N 1.044 121.958 121.223 -0.515 0.000 2.439 259 L HA 0.321 4.661 4.340 -0.000 0.000 0.269 259 L C 0.509 177.209 176.870 -0.283 0.000 1.179 259 L CA -0.180 54.427 54.840 -0.389 0.000 0.828 259 L CB 0.970 42.794 42.059 -0.391 0.000 1.106 259 L HN 0.093 nan 8.230 nan 0.000 0.467 260 K N 2.306 122.642 120.400 -0.108 0.000 2.575 260 K HA 0.354 4.673 4.320 -0.000 0.000 0.236 260 K C -1.284 175.358 176.600 0.071 0.000 0.976 260 K CA -0.349 55.934 56.287 -0.006 0.000 0.985 260 K CB 0.844 33.321 32.500 -0.038 0.000 1.198 260 K HN 0.554 nan 8.250 nan 0.000 0.464 261 C N 1.239 120.655 119.300 0.193 0.000 2.328 261 C HA 0.516 4.976 4.460 -0.000 0.000 0.378 261 C C 1.714 176.831 174.990 0.210 0.000 1.249 261 C CA -0.694 58.465 59.018 0.235 0.000 2.204 261 C CB 1.053 29.014 27.740 0.367 0.000 2.218 261 C HN 0.741 nan 8.230 nan 0.000 0.564 262 R N -1.504 119.160 120.500 0.274 0.000 2.419 262 R HA 0.122 4.462 4.340 -0.000 0.000 0.235 262 R C 0.504 177.105 176.300 0.501 0.000 0.899 262 R CA 0.372 56.606 56.100 0.222 0.000 1.048 262 R CB 0.390 30.604 30.300 -0.144 0.000 1.182 262 R HN 0.851 nan 8.270 nan 0.000 0.544 263 Y N -0.673 119.900 120.300 0.455 0.000 2.769 263 Y HA 0.156 4.706 4.550 -0.000 0.000 0.266 263 Y C 0.149 176.178 175.900 0.214 0.000 1.091 263 Y CA -0.537 57.758 58.100 0.325 0.000 1.272 263 Y CB 0.250 38.851 38.460 0.234 0.000 1.469 263 Y HN -0.137 nan 8.280 nan 0.000 0.475 264 Y N 3.903 124.406 120.300 0.339 0.000 2.702 264 Y HA 0.200 4.750 4.550 -0.000 0.000 0.336 264 Y C -0.417 175.459 175.900 -0.040 0.000 1.235 264 Y CA 0.756 58.955 58.100 0.165 0.000 1.492 264 Y CB 0.120 38.718 38.460 0.229 0.000 1.308 264 Y HN 0.490 nan 8.280 nan 0.000 0.589 265 N N 3.305 121.544 118.700 -0.769 0.000 3.046 265 N HA 0.348 5.088 4.740 -0.000 0.000 0.243 265 N C -2.935 171.975 175.510 -1.000 0.000 1.452 265 N CA -1.605 50.945 53.050 -0.834 0.000 0.882 265 N CB 1.475 39.724 38.487 -0.397 0.000 1.425 265 N HN 0.128 nan 8.380 nan 0.000 0.517 266 P HA -0.049 nan 4.420 nan 0.000 0.217 266 P C 1.076 178.198 177.300 -0.295 0.000 1.150 266 P CA 2.188 65.004 63.100 -0.474 0.000 0.832 266 P CB -0.073 31.442 31.700 -0.309 0.000 0.787 267 A N -0.069 122.602 122.820 -0.249 0.000 1.892 267 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 267 A C 2.175 179.667 177.584 -0.153 0.000 1.188 267 A CA 1.607 53.548 52.037 -0.160 0.000 0.631 267 A CB -1.616 17.303 19.000 -0.135 0.000 0.822 267 A HN 0.053 nan 8.150 nan 0.000 0.447 268 I N -0.812 119.614 120.570 -0.240 0.000 2.226 268 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 268 I C 2.306 178.346 176.117 -0.128 0.000 1.100 268 I CA 2.125 63.308 61.300 -0.194 0.000 1.374 268 I CB -1.481 36.360 38.000 -0.264 0.000 1.057 268 I HN 0.680 nan 8.210 nan 0.000 0.413 269 H N 0.630 119.488 119.070 -0.353 0.000 2.290 269 H HA -0.169 4.387 4.556 -0.000 0.000 0.298 269 H C 2.257 177.571 175.328 -0.024 0.000 1.087 269 H CA 2.523 58.444 56.048 -0.211 0.000 1.291 269 H CB 0.188 29.809 29.762 -0.235 0.000 1.369 269 H HN 0.130 nan 8.280 nan 0.000 0.492 270 T N 0.141 114.841 114.554 0.243 0.000 2.746 270 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 270 T C 2.129 176.929 174.700 0.165 0.000 1.039 270 T CA 1.199 63.429 62.100 0.216 0.000 1.142 270 T CB -0.557 68.351 68.868 0.067 0.000 0.866 270 T HN 0.573 nan 8.240 nan 0.000 0.444 271 A N 1.222 124.082 122.820 0.065 0.000 2.014 271 A HA 0.303 4.623 4.320 -0.000 0.000 0.218 271 A C 2.619 180.228 177.584 0.042 0.000 1.163 271 A CA 1.493 53.556 52.037 0.045 0.000 0.652 271 A CB -0.947 18.056 19.000 0.004 0.000 0.808 271 A HN 0.483 nan 8.150 nan 0.000 0.449 272 A N -0.936 121.877 122.820 -0.010 0.000 2.042 272 A HA -0.147 4.173 4.320 -0.000 0.000 0.222 272 A C 1.727 179.209 177.584 -0.170 0.000 1.167 272 A CA 1.676 53.655 52.037 -0.097 0.000 0.649 272 A CB -0.793 18.067 19.000 -0.232 0.000 0.809 272 A HN 0.521 nan 8.150 nan 0.000 0.457 273 F N -0.239 119.691 119.950 -0.034 0.000 2.789 273 F HA 0.337 4.864 4.527 -0.000 0.000 0.300 273 F C 1.522 177.313 175.800 -0.015 0.000 1.132 273 F CA 0.155 58.123 58.000 -0.052 0.000 1.404 273 F CB -0.042 38.841 39.000 -0.196 0.000 1.114 273 F HN 0.182 nan 8.300 nan 0.000 0.584 274 A N 1.841 124.739 122.820 0.130 0.000 2.404 274 A HA 0.471 4.791 4.320 -0.000 0.000 0.273 274 A C -0.215 177.394 177.584 0.042 0.000 1.144 274 A CA -0.163 51.921 52.037 0.077 0.000 0.806 274 A CB -0.277 18.755 19.000 0.053 0.000 1.080 274 A HN 0.251 nan 8.150 nan 0.000 0.509 275 L N 4.743 125.980 121.223 0.023 0.000 2.317 275 L HA 0.429 4.769 4.340 -0.000 0.000 0.281 275 L C -1.925 174.889 176.870 -0.095 0.000 1.024 275 L CA -2.155 52.661 54.840 -0.041 0.000 0.810 275 L CB 1.736 43.773 42.059 -0.037 0.000 1.240 275 L HN 0.508 nan 8.230 nan 0.000 0.427 276 P HA -0.003 nan 4.420 nan 0.000 0.269 276 P C -0.046 177.101 177.300 -0.256 0.000 1.215 276 P CA -0.276 62.712 63.100 -0.187 0.000 0.780 276 P CB 0.933 32.489 31.700 -0.240 0.000 0.898 277 Q N 2.182 121.925 119.800 -0.096 0.000 2.096 277 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 277 Q C 2.115 178.083 176.000 -0.052 0.000 0.982 277 Q CA 2.098 57.874 55.803 -0.044 0.000 0.850 277 Q CB -1.364 27.392 28.738 0.029 0.000 0.901 277 Q HN 0.652 nan 8.270 nan 0.000 0.422 278 Y N -1.225 119.072 120.300 -0.004 0.000 2.207 278 Y HA -0.179 4.371 4.550 -0.000 0.000 0.287 278 Y C 1.822 177.699 175.900 -0.040 0.000 1.156 278 Y CA 1.095 59.180 58.100 -0.025 0.000 1.182 278 Y CB -0.839 37.599 38.460 -0.036 0.000 0.979 278 Y HN 0.178 nan 8.280 nan 0.000 0.521 279 L N 0.997 121.831 121.223 -0.648 0.000 2.093 279 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 279 L C 2.325 179.086 176.870 -0.182 0.000 1.085 279 L CA 1.696 56.289 54.840 -0.412 0.000 0.755 279 L CB -0.849 40.883 42.059 -0.546 0.000 0.904 279 L HN 0.384 nan 8.230 nan 0.000 0.435 280 Q N -0.937 118.775 119.800 -0.146 0.000 2.049 280 Q HA -0.190 4.150 4.340 -0.000 0.000 0.198 280 Q C 1.841 177.822 176.000 -0.032 0.000 0.971 280 Q CA 1.513 57.281 55.803 -0.058 0.000 0.833 280 Q CB -0.208 28.510 28.738 -0.034 0.000 0.896 280 Q HN 0.482 nan 8.270 nan 0.000 0.434 281 D N 0.812 121.199 120.400 -0.022 0.000 2.158 281 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 281 D C 1.576 177.875 176.300 -0.001 0.000 0.995 281 D CA 1.297 55.297 54.000 0.001 0.000 0.846 281 D CB -0.131 40.684 40.800 0.024 0.000 0.941 281 D HN 0.258 nan 8.370 nan 0.000 0.456 282 A N -0.167 122.651 122.820 -0.005 0.000 2.216 282 A HA -0.002 4.318 4.320 -0.000 0.000 0.214 282 A C 0.976 178.547 177.584 -0.021 0.000 1.160 282 A CA 0.355 52.390 52.037 -0.004 0.000 0.725 282 A CB -0.233 18.767 19.000 0.001 0.000 0.784 282 A HN 0.197 nan 8.150 nan 0.000 0.472 283 L N 0.313 121.518 121.223 -0.031 0.000 2.295 283 L HA 0.467 4.807 4.340 -0.000 0.000 0.281 283 L C 0.286 177.135 176.870 -0.035 0.000 1.018 283 L CA -0.578 54.233 54.840 -0.049 0.000 0.841 283 L CB 1.569 43.580 42.059 -0.081 0.000 1.218 283 L HN 0.163 nan 8.230 nan 0.000 0.424 284 A N 2.523 125.328 122.820 -0.026 0.000 3.056 284 A HA 0.377 4.697 4.320 -0.000 0.000 0.274 284 A C 0.299 177.875 177.584 -0.014 0.000 1.661 284 A CA -0.052 51.977 52.037 -0.013 0.000 1.363 284 A CB 0.045 19.042 19.000 -0.005 0.000 1.139 284 A HN 0.530 nan 8.150 nan 0.000 0.598 285 S N 1.504 117.194 115.700 -0.017 0.000 2.454 285 S HA 0.421 4.891 4.470 -0.000 0.000 0.306 285 S C 0.483 175.090 174.600 0.011 0.000 1.100 285 S CA -0.704 57.491 58.200 -0.008 0.000 1.087 285 S CB 0.557 63.741 63.200 -0.026 0.000 1.019 285 S HN 0.829 nan 8.310 nan 0.000 0.480 286 Q N 0.000 119.811 119.800 0.018 0.000 2.315 286 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 286 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 286 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 286 Q HN 0.000 nan 8.270 nan 0.000 0.481