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_H 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 IISDCXXXXX XXXXXXTSAF YEGCKRCLNP GGIFVAQNGV CFLQQEEAID DATA SEQUENCE SHRKLSHYFS DVGFYQAAIP TYYGGIMTFA WATDNDALRH LSTEIIQARF DATA SEQUENCE LASGLKCRYY NPAIHTAAFA LPQYLQDAL 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 0.000 176.644 176.600 0.074 0.000 0.988 5 K CA 0.000 56.318 56.287 0.052 0.000 0.838 5 K CB 0.000 32.523 32.500 0.038 0.000 1.064 6 Q N 1.755 121.608 119.800 0.089 0.000 2.204 6 Q HA 0.385 4.719 4.340 -0.009 0.000 0.254 6 Q C -0.947 175.151 176.000 0.163 0.000 0.981 6 Q CA -0.500 55.375 55.803 0.119 0.000 0.897 6 Q CB 1.959 30.725 28.738 0.047 0.000 1.273 6 Q HN 0.649 nan 8.270 nan 0.000 0.464 7 W N 0.677 121.955 121.300 -0.037 0.000 2.900 7 W HA 0.337 4.992 4.660 -0.008 0.000 0.336 7 W C -1.350 175.213 176.519 0.073 0.000 1.064 7 W CA -0.318 57.020 57.345 -0.012 0.000 1.237 7 W CB 1.157 30.439 29.460 -0.296 0.000 1.391 7 W HN 0.597 nan 8.180 nan 0.000 0.468 8 H N 2.646 121.375 119.070 -0.568 0.000 2.457 8 H HA 0.252 4.803 4.556 -0.009 0.000 0.335 8 H C -0.391 174.372 175.328 -0.940 0.000 1.115 8 H CA -0.688 55.095 56.048 -0.443 0.000 1.219 8 H CB 1.839 31.396 29.762 -0.343 0.000 1.471 8 H HN 0.426 nan 8.280 nan 0.000 0.491 9 E N 1.061 121.088 120.200 -0.289 0.000 2.354 9 E HA 0.090 4.434 4.350 -0.009 0.000 0.269 9 E C -0.150 176.324 176.600 -0.211 0.000 1.036 9 E CA -0.081 56.205 56.400 -0.189 0.000 0.876 9 E CB 0.647 30.430 29.700 0.138 0.000 1.009 9 E HN 0.708 nan 8.360 nan 0.000 0.416 10 T N 4.960 119.396 114.554 -0.197 0.000 3.132 10 T HA 0.023 4.367 4.350 -0.009 0.000 0.274 10 T C 1.149 175.731 174.700 -0.196 0.000 1.011 10 T CA -0.407 61.580 62.100 -0.188 0.000 0.899 10 T CB 0.103 68.872 68.868 -0.166 0.000 1.089 10 T HN 0.362 nan 8.240 nan 0.000 0.543 11 L N 1.767 122.844 121.223 -0.242 0.000 2.042 11 L HA 0.034 4.369 4.340 -0.009 0.000 0.210 11 L C 0.157 176.674 176.870 -0.589 0.000 1.076 11 L CA 1.839 56.439 54.840 -0.400 0.000 0.749 11 L CB -0.433 41.334 42.059 -0.487 0.000 0.893 11 L HN 0.355 nan 8.230 nan 0.000 0.432 12 H N -1.604 117.291 119.070 -0.291 0.000 2.524 12 H HA 0.269 4.820 4.556 -0.009 0.000 0.353 12 H C 0.300 175.414 175.328 -0.357 0.000 1.136 12 H CA -0.528 55.283 56.048 -0.395 0.000 1.193 12 H CB 1.079 30.345 29.762 -0.828 0.000 1.558 12 H HN -0.066 nan 8.280 nan 0.000 0.515 13 D N 0.584 120.928 120.400 -0.092 0.000 2.224 13 D HA -0.122 4.513 4.640 -0.009 0.000 0.205 13 D C 1.373 177.638 176.300 -0.059 0.000 0.965 13 D CA 0.980 54.934 54.000 -0.076 0.000 0.852 13 D CB 0.313 41.094 40.800 -0.032 0.000 0.947 13 D HN 0.465 nan 8.370 nan 0.000 0.494 14 Q N -0.810 118.974 119.800 -0.027 0.000 2.398 14 Q HA 0.176 4.510 4.340 -0.009 0.000 0.204 14 Q C -0.084 176.064 176.000 0.247 0.000 0.932 14 Q CA 0.264 56.150 55.803 0.139 0.000 0.916 14 Q CB 0.389 29.303 28.738 0.294 0.000 1.024 14 Q HN 0.417 nan 8.270 nan 0.000 0.504 15 F N -4.002 115.979 119.950 0.052 0.000 2.770 15 F HA 0.705 5.226 4.527 -0.009 0.000 0.313 15 F C -0.386 175.413 175.800 -0.003 0.000 1.154 15 F CA -0.963 57.049 58.000 0.021 0.000 0.923 15 F CB 0.625 39.652 39.000 0.045 0.000 1.301 15 F HN -0.130 nan 8.300 nan 0.000 0.449 16 G N 0.291 109.073 108.800 -0.030 0.000 2.554 16 G HA2 0.536 4.491 3.960 -0.009 0.000 0.306 16 G HA3 0.536 4.491 3.960 -0.009 0.000 0.306 16 G C -2.524 172.183 174.900 -0.321 0.000 1.320 16 G CA -0.705 44.276 45.100 -0.199 0.000 0.800 16 G HN 1.041 nan 8.290 nan 0.000 0.481 17 Q N -1.119 118.510 119.800 -0.286 0.000 2.257 17 Q HA 0.762 5.096 4.340 -0.009 0.000 0.262 17 Q C -1.288 174.563 176.000 -0.247 0.000 0.997 17 Q CA -0.944 54.660 55.803 -0.332 0.000 0.873 17 Q CB 2.268 30.816 28.738 -0.317 0.000 1.312 17 Q HN 0.930 nan 8.270 nan 0.000 0.450 18 Y N -0.977 119.004 120.300 -0.533 0.000 2.609 18 Y HA 0.810 5.354 4.550 -0.009 0.000 0.342 18 Y C -1.844 173.648 175.900 -0.680 0.000 1.058 18 Y CA -1.598 56.184 58.100 -0.529 0.000 1.055 18 Y CB 1.579 39.625 38.460 -0.691 0.000 1.292 18 Y HN 0.551 nan 8.280 nan 0.000 0.476 19 F N 0.960 121.051 119.950 0.236 0.000 2.578 19 F HA 0.777 5.299 4.527 -0.009 0.000 0.311 19 F C 0.106 176.064 175.800 0.263 0.000 1.094 19 F CA -1.265 56.879 58.000 0.239 0.000 0.923 19 F CB 2.041 41.294 39.000 0.420 0.000 1.230 19 F HN 0.884 nan 8.300 nan 0.000 0.450 20 A N 1.588 124.645 122.820 0.395 0.000 2.498 20 A HA 0.534 4.849 4.320 -0.009 0.000 0.239 20 A C -0.562 177.182 177.584 0.268 0.000 1.068 20 A CA -0.297 51.906 52.037 0.276 0.000 0.766 20 A CB 0.155 19.284 19.000 0.214 0.000 1.003 20 A HN 0.571 nan 8.150 nan 0.000 0.497 21 V N 3.289 123.280 119.914 0.129 0.000 2.370 21 V HA 0.188 4.303 4.120 -0.009 0.000 0.283 21 V C 0.177 176.339 176.094 0.113 0.000 1.023 21 V CA -0.313 62.034 62.300 0.078 0.000 0.857 21 V CB 1.311 33.050 31.823 -0.139 0.000 0.985 21 V HN 1.007 nan 8.190 nan 0.000 0.443 22 D N 3.157 123.650 120.400 0.155 0.000 2.271 22 D HA 0.072 4.706 4.640 -0.009 0.000 0.206 22 D C 0.551 176.908 176.300 0.095 0.000 0.967 22 D CA 0.927 54.994 54.000 0.111 0.000 0.867 22 D CB 0.508 41.371 40.800 0.105 0.000 0.960 22 D HN 0.625 nan 8.370 nan 0.000 0.509 23 N N -0.578 118.193 118.700 0.118 0.000 2.827 23 N HA 0.024 4.758 4.740 -0.009 0.000 0.248 23 N C -1.916 173.670 175.510 0.126 0.000 1.074 23 N CA -0.290 52.819 53.050 0.099 0.000 1.042 23 N CB 1.340 39.877 38.487 0.084 0.000 1.684 23 N HN -0.364 nan 8.380 nan 0.000 0.542 24 V N 4.984 124.956 119.914 0.097 0.000 2.408 24 V HA 0.247 4.362 4.120 -0.009 0.000 0.267 24 V C 1.402 177.554 176.094 0.098 0.000 1.047 24 V CA -0.318 62.044 62.300 0.103 0.000 0.937 24 V CB 0.887 32.744 31.823 0.057 0.000 0.999 24 V HN 0.722 nan 8.190 nan 0.000 0.472 25 L N 4.811 126.096 121.223 0.103 0.000 2.209 25 L HA 0.186 4.521 4.340 -0.009 0.000 0.207 25 L C 0.246 177.190 176.870 0.122 0.000 1.094 25 L CA 1.040 55.954 54.840 0.123 0.000 0.790 25 L CB 0.018 42.156 42.059 0.132 0.000 0.932 25 L HN 0.657 nan 8.230 nan 0.000 0.447 26 Y N -0.925 119.318 120.300 -0.095 0.000 2.521 26 Y HA 0.419 4.963 4.550 -0.009 0.000 0.332 26 Y C -1.216 174.703 175.900 0.032 0.000 1.121 26 Y CA -1.100 56.923 58.100 -0.129 0.000 1.037 26 Y CB 1.229 39.376 38.460 -0.522 0.000 1.330 26 Y HN -0.094 nan 8.280 nan 0.000 0.452 27 H N 4.402 123.139 119.070 -0.555 0.000 3.042 27 H HA 0.371 4.922 4.556 -0.009 0.000 0.345 27 H C -1.584 173.497 175.328 -0.412 0.000 1.052 27 H CA -0.569 55.321 56.048 -0.263 0.000 1.311 27 H CB 1.780 31.483 29.762 -0.099 0.000 1.810 27 H HN 0.848 nan 8.280 nan 0.000 0.505 34 D N 3.495 123.934 120.400 0.065 0.000 2.575 34 D HA 0.462 5.097 4.640 -0.009 0.000 0.250 34 D C -1.797 174.601 176.300 0.163 0.000 1.279 34 D CA -0.288 53.786 54.000 0.125 0.000 0.925 34 D CB 1.233 42.124 40.800 0.153 0.000 1.261 34 D HN 0.408 nan 8.370 nan 0.000 0.567 35 L N 4.908 126.248 121.223 0.195 0.000 2.341 35 L HA 0.750 5.085 4.340 -0.009 0.000 0.278 35 L C -1.479 175.562 176.870 0.285 0.000 1.005 35 L CA -0.666 54.275 54.840 0.168 0.000 0.818 35 L CB 1.529 43.628 42.059 0.067 0.000 1.259 35 L HN 0.540 nan 8.230 nan 0.000 0.418 36 I N 4.719 125.383 120.570 0.158 0.000 2.827 36 I HA 0.573 4.738 4.170 -0.009 0.000 0.298 36 I C -1.640 174.481 176.117 0.008 0.000 1.235 36 I CA -0.483 60.867 61.300 0.082 0.000 1.021 36 I CB 2.066 39.971 38.000 -0.159 0.000 1.259 36 I HN 0.586 nan 8.210 nan 0.000 0.427 37 I N 7.474 128.060 120.570 0.027 0.000 2.512 37 I HA 0.441 4.605 4.170 -0.009 0.000 0.287 37 I C -1.270 174.828 176.117 -0.032 0.000 1.069 37 I CA -0.517 60.716 61.300 -0.112 0.000 1.056 37 I CB 1.647 39.560 38.000 -0.145 0.000 1.229 37 I HN 0.437 nan 8.210 nan 0.000 0.429 38 F N 3.367 123.182 119.950 -0.226 0.000 2.629 38 F HA 0.667 5.189 4.527 -0.008 0.000 0.316 38 F C -0.813 174.905 175.800 -0.136 0.000 1.081 38 F CA -1.017 56.883 58.000 -0.167 0.000 0.954 38 F CB 1.111 39.988 39.000 -0.206 0.000 1.337 38 F HN 0.258 nan 8.300 nan 0.000 0.474 39 E N 1.793 122.053 120.200 0.101 0.000 2.249 39 E HA 0.240 4.585 4.350 -0.009 0.000 0.280 39 E C -1.198 175.504 176.600 0.169 0.000 1.016 39 E CA -0.822 55.594 56.400 0.027 0.000 0.830 39 E CB 1.745 31.475 29.700 0.050 0.000 1.081 39 E HN 0.640 nan 8.360 nan 0.000 0.395 40 N N 1.236 119.984 118.700 0.080 0.000 2.249 40 N HA 0.198 4.933 4.740 -0.009 0.000 0.296 40 N C 0.209 175.787 175.510 0.114 0.000 1.051 40 N CA -0.192 52.971 53.050 0.188 0.000 0.815 40 N CB 1.924 40.569 38.487 0.262 0.000 1.487 40 N HN 0.443 nan 8.380 nan 0.000 0.475 41 A N 3.317 126.204 122.820 0.112 0.000 1.917 41 A HA -0.126 4.188 4.320 -0.009 0.000 0.219 41 A C 1.947 179.523 177.584 -0.013 0.000 1.182 41 A CA 2.397 54.463 52.037 0.047 0.000 0.633 41 A CB -0.757 18.271 19.000 0.047 0.000 0.819 41 A HN 0.794 nan 8.150 nan 0.000 0.448 42 A N -1.783 121.015 122.820 -0.036 0.000 1.861 42 A HA 0.283 4.598 4.320 -0.009 0.000 0.212 42 A C 1.511 178.842 177.584 -0.420 0.000 1.199 42 A CA 1.194 53.062 52.037 -0.282 0.000 0.613 42 A CB -0.364 18.384 19.000 -0.421 0.000 0.846 42 A HN 0.462 nan 8.150 nan 0.000 0.446 43 F N -0.251 119.724 119.950 0.042 0.000 2.639 43 F HA 0.420 4.942 4.527 -0.009 0.000 0.302 43 F C 1.693 177.445 175.800 -0.080 0.000 1.097 43 F CA 0.145 58.136 58.000 -0.015 0.000 1.294 43 F CB -0.107 38.866 39.000 -0.045 0.000 1.027 43 F HN 0.480 nan 8.300 nan 0.000 0.550 44 G N 1.162 109.985 108.800 0.039 0.000 2.566 44 G HA2 -0.334 3.620 3.960 -0.009 0.000 0.280 44 G HA3 -0.334 3.620 3.960 -0.009 0.000 0.280 44 G C 0.166 175.004 174.900 -0.103 0.000 1.225 44 G CA -0.486 44.607 45.100 -0.012 0.000 0.966 44 G HN 0.299 nan 8.290 nan 0.000 0.560 45 R N -0.676 119.757 120.500 -0.112 0.000 2.438 45 R HA 0.479 4.813 4.340 -0.009 0.000 0.287 45 R C -0.350 175.737 176.300 -0.355 0.000 1.077 45 R CA -0.197 55.771 56.100 -0.220 0.000 1.034 45 R CB 1.162 31.391 30.300 -0.119 0.000 0.993 45 R HN 0.389 nan 8.270 nan 0.000 0.459 46 V N 5.005 124.506 119.914 -0.688 0.000 2.444 46 V HA 0.279 4.394 4.120 -0.009 0.000 0.294 46 V C -0.246 175.406 176.094 -0.736 0.000 1.022 46 V CA -0.662 61.126 62.300 -0.854 0.000 0.850 46 V CB 1.614 32.526 31.823 -1.519 0.000 0.992 46 V HN 0.735 nan 8.190 nan 0.000 0.426 47 M N 4.617 123.955 119.600 -0.437 0.000 2.264 47 M HA 0.819 5.294 4.480 -0.009 0.000 0.352 47 M C -0.329 175.820 176.300 -0.252 0.000 1.173 47 M CA -0.187 54.942 55.300 -0.286 0.000 1.075 47 M CB 1.376 33.880 32.600 -0.159 0.000 1.621 47 M HN 0.772 nan 8.290 nan 0.000 0.457 48 A N 4.863 127.573 122.820 -0.182 0.000 2.459 48 A HA 0.737 5.052 4.320 -0.009 0.000 0.296 48 A C -2.182 175.444 177.584 0.069 0.000 1.039 48 A CA -0.664 51.340 52.037 -0.055 0.000 0.698 48 A CB 1.566 20.456 19.000 -0.182 0.000 1.261 48 A HN 0.779 nan 8.150 nan 0.000 0.405 49 L N 1.878 123.164 121.223 0.105 0.000 2.376 49 L HA 0.622 4.956 4.340 -0.009 0.000 0.275 49 L C -0.407 176.531 176.870 0.114 0.000 0.987 49 L CA 0.218 55.111 54.840 0.088 0.000 0.828 49 L CB 0.963 43.037 42.059 0.026 0.000 1.249 49 L HN 0.808 nan 8.230 nan 0.000 0.409 50 D N 4.539 125.015 120.400 0.126 0.000 2.751 50 D HA -0.205 4.430 4.640 -0.009 0.000 0.233 50 D C 1.054 177.423 176.300 0.115 0.000 1.149 50 D CA 1.491 55.552 54.000 0.101 0.000 0.682 50 D CB -1.010 39.819 40.800 0.048 0.000 1.068 50 D HN 1.290 nan 8.370 nan 0.000 0.429 51 G N -2.117 106.820 108.800 0.228 0.000 2.179 51 G HA2 -0.290 3.665 3.960 -0.009 0.000 0.260 51 G HA3 -0.290 3.665 3.960 -0.009 0.000 0.260 51 G C 0.275 175.327 174.900 0.252 0.000 0.977 51 G CA 0.270 45.499 45.100 0.216 0.000 0.641 51 G HN 0.599 nan 8.290 nan 0.000 0.533 52 V N 1.349 121.412 119.914 0.249 0.000 2.409 52 V HA 0.534 4.648 4.120 -0.009 0.000 0.291 52 V C 0.857 177.087 176.094 0.226 0.000 1.020 52 V CA -0.882 61.529 62.300 0.185 0.000 0.848 52 V CB 1.866 33.717 31.823 0.047 0.000 0.990 52 V HN 0.255 nan 8.190 nan 0.000 0.430 53 V N 5.955 126.030 119.914 0.269 0.000 2.529 53 V HA 0.046 4.160 4.120 -0.009 0.000 0.292 53 V C 1.093 177.269 176.094 0.137 0.000 1.028 53 V CA 0.278 62.677 62.300 0.165 0.000 1.074 53 V CB 1.059 32.983 31.823 0.169 0.000 0.958 53 V HN 0.937 nan 8.190 nan 0.000 0.481 54 Q N 2.341 122.170 119.800 0.048 0.000 2.287 54 Q HA 0.180 4.515 4.340 -0.009 0.000 0.201 54 Q C 0.947 176.985 176.000 0.062 0.000 0.946 54 Q CA 0.801 56.638 55.803 0.056 0.000 0.868 54 Q CB 0.634 29.375 28.738 0.004 0.000 0.967 54 Q HN 0.806 nan 8.270 nan 0.000 0.516 55 T N -0.765 113.771 114.554 -0.031 0.000 2.786 55 T HA 0.428 4.772 4.350 -0.009 0.000 0.316 55 T C -1.591 173.051 174.700 -0.097 0.000 1.503 55 T CA -0.312 61.774 62.100 -0.023 0.000 1.019 55 T CB 1.937 70.898 68.868 0.155 0.000 1.415 55 T HN -0.048 nan 8.240 nan 0.000 0.496 56 T N 1.570 116.103 114.554 -0.037 0.000 2.933 56 T HA 0.365 4.709 4.350 -0.009 0.000 0.305 56 T C 0.797 175.548 174.700 0.084 0.000 1.092 56 T CA -0.575 61.480 62.100 -0.075 0.000 1.008 56 T CB 2.056 70.822 68.868 -0.170 0.000 1.102 56 T HN 0.754 nan 8.240 nan 0.000 0.469 57 E N 1.564 121.818 120.200 0.090 0.000 2.077 57 E HA -0.135 4.209 4.350 -0.009 0.000 0.193 57 E C 1.720 178.370 176.600 0.083 0.000 0.989 57 E CA 1.152 57.616 56.400 0.107 0.000 0.800 57 E CB 0.198 29.936 29.700 0.064 0.000 0.746 57 E HN 0.306 nan 8.360 nan 0.000 0.452 58 R N 0.339 120.923 120.500 0.140 0.000 2.200 58 R HA -0.053 4.282 4.340 -0.009 0.000 0.208 58 R C 1.196 177.698 176.300 0.336 0.000 1.033 58 R CA 1.260 57.477 56.100 0.194 0.000 1.000 58 R CB 0.119 30.521 30.300 0.169 0.000 0.906 58 R HN 0.350 nan 8.270 nan 0.000 0.462 59 D N -0.308 120.245 120.400 0.256 0.000 2.500 59 D HA -0.066 4.568 4.640 -0.009 0.000 0.217 59 D C 1.077 177.340 176.300 -0.061 0.000 1.159 59 D CA 0.112 54.184 54.000 0.120 0.000 0.828 59 D CB 0.153 40.994 40.800 0.068 0.000 1.039 59 D HN 0.126 nan 8.370 nan 0.000 0.512 60 E N 1.207 121.444 120.200 0.061 0.000 2.160 60 E HA -0.204 4.140 4.350 -0.009 0.000 0.195 60 E C 1.936 178.681 176.600 0.241 0.000 0.991 60 E CA 1.277 57.751 56.400 0.124 0.000 0.810 60 E CB -1.475 28.300 29.700 0.126 0.000 0.742 60 E HN 0.418 nan 8.360 nan 0.000 0.466 61 F N 1.033 121.040 119.950 0.095 0.000 2.120 61 F HA -0.148 4.375 4.527 -0.006 0.000 0.300 61 F C 1.969 177.820 175.800 0.086 0.000 1.095 61 F CA 1.100 59.164 58.000 0.107 0.000 1.249 61 F CB -0.800 38.249 39.000 0.081 0.000 0.995 61 F HN -0.018 nan 8.300 nan 0.000 0.480 62 I N -0.551 119.539 120.570 -0.801 0.000 2.127 62 I HA -0.303 3.861 4.170 -0.009 0.000 0.241 62 I C 2.572 178.480 176.117 -0.349 0.000 1.075 62 I CA 2.107 62.944 61.300 -0.772 0.000 1.334 62 I CB -0.826 36.567 38.000 -1.011 0.000 1.040 62 I HN 0.259 nan 8.210 nan 0.000 0.405 63 Y N 1.459 121.553 120.300 -0.344 0.000 2.053 63 Y HA -0.357 4.187 4.550 -0.010 0.000 0.277 63 Y C 2.674 178.404 175.900 -0.284 0.000 1.159 63 Y CA 2.169 60.120 58.100 -0.248 0.000 1.125 63 Y CB -0.611 37.680 38.460 -0.281 0.000 0.969 63 Y HN 0.212 nan 8.280 nan 0.000 0.492 64 H N -0.609 118.440 119.070 -0.035 0.000 2.395 64 H HA -0.052 4.499 4.556 -0.009 0.000 0.299 64 H C 2.124 177.311 175.328 -0.235 0.000 1.070 64 H CA 1.465 57.422 56.048 -0.152 0.000 1.356 64 H CB -0.039 29.726 29.762 0.005 0.000 1.401 64 H HN 0.456 nan 8.280 nan 0.000 0.524 65 E N 0.176 120.375 120.200 -0.003 0.000 2.038 65 E HA -0.173 4.172 4.350 -0.009 0.000 0.195 65 E C 1.768 178.298 176.600 -0.116 0.000 1.000 65 E CA 1.111 57.511 56.400 -0.002 0.000 0.803 65 E CB 0.050 29.943 29.700 0.321 0.000 0.750 65 E HN 0.369 nan 8.360 nan 0.000 0.448 66 M N -0.360 119.163 119.600 -0.128 0.000 2.319 66 M HA -0.049 4.426 4.480 -0.009 0.000 0.265 66 M C 2.172 178.268 176.300 -0.339 0.000 1.068 66 M CA 1.116 56.334 55.300 -0.138 0.000 1.118 66 M CB -0.440 32.028 32.600 -0.220 0.000 1.395 66 M HN 0.178 nan 8.290 nan 0.000 0.435 67 M N -1.040 118.236 119.600 -0.540 0.000 2.419 67 M HA -0.110 4.364 4.480 -0.009 0.000 0.264 67 M C 1.970 178.079 176.300 -0.318 0.000 1.082 67 M CA 1.090 56.063 55.300 -0.544 0.000 1.119 67 M CB 0.105 32.271 32.600 -0.724 0.000 1.398 67 M HN 0.225 nan 8.290 nan 0.000 0.453 68 T N -1.835 112.503 114.554 -0.359 0.000 3.056 68 T HA 0.018 4.363 4.350 -0.009 0.000 0.241 68 T C 1.545 176.056 174.700 -0.315 0.000 1.006 68 T CA 0.506 62.384 62.100 -0.371 0.000 1.115 68 T CB -0.054 68.528 68.868 -0.477 0.000 0.939 68 T HN 0.376 nan 8.240 nan 0.000 0.462 69 H N 0.531 119.515 119.070 -0.144 0.000 2.448 69 H HA 0.271 4.821 4.556 -0.009 0.000 0.292 69 H C 2.401 177.668 175.328 -0.101 0.000 1.035 69 H CA 0.792 56.712 56.048 -0.213 0.000 1.349 69 H CB -0.511 28.865 29.762 -0.644 0.000 1.425 69 H HN 0.209 nan 8.280 nan 0.000 0.539 70 V N 2.587 122.525 119.914 0.041 0.000 2.255 70 V HA -0.184 3.930 4.120 -0.009 0.000 0.247 70 V C -0.294 175.889 176.094 0.148 0.000 1.051 70 V CA 2.373 64.653 62.300 -0.032 0.000 1.018 70 V CB -1.282 30.194 31.823 -0.578 0.000 0.641 70 V HN 0.394 nan 8.190 nan 0.000 0.445 71 P HA -0.083 nan 4.420 nan 0.000 0.217 71 P C 1.914 179.270 177.300 0.094 0.000 1.154 71 P CA 1.158 64.343 63.100 0.142 0.000 0.841 71 P CB -0.040 31.623 31.700 -0.061 0.000 0.788 72 L N -0.724 120.492 121.223 -0.012 0.000 2.042 72 L HA -0.121 4.214 4.340 -0.009 0.000 0.210 72 L C 2.700 179.603 176.870 0.055 0.000 1.076 72 L CA 1.730 56.511 54.840 -0.098 0.000 0.749 72 L CB -1.584 40.236 42.059 -0.399 0.000 0.893 72 L HN -0.113 nan 8.230 nan 0.000 0.432 73 L N -1.945 119.385 121.223 0.179 0.000 2.341 73 L HA -0.035 4.299 4.340 -0.009 0.000 0.214 73 L C 2.463 179.454 176.870 0.202 0.000 1.115 73 L CA 0.648 55.617 54.840 0.214 0.000 0.820 73 L CB -0.547 41.676 42.059 0.274 0.000 0.944 73 L HN 0.230 nan 8.230 nan 0.000 0.452 74 A N -1.302 121.709 122.820 0.319 0.000 1.874 74 A HA -0.137 4.178 4.320 -0.009 0.000 0.214 74 A C 1.290 178.988 177.584 0.191 0.000 1.189 74 A CA 0.490 52.714 52.037 0.311 0.000 0.615 74 A CB -0.562 18.762 19.000 0.541 0.000 0.830 74 A HN 0.314 nan 8.150 nan 0.000 0.443 75 H N -0.010 119.112 119.070 0.087 0.000 2.972 75 H HA 0.146 4.697 4.556 -0.009 0.000 0.343 75 H C 1.454 176.715 175.328 -0.111 0.000 1.054 75 H CA 0.848 56.891 56.048 -0.008 0.000 1.412 75 H CB 0.995 30.739 29.762 -0.030 0.000 1.385 75 H HN 0.150 nan 8.280 nan 0.000 0.600 76 G N 3.389 112.022 108.800 -0.279 0.000 2.411 76 G HA2 -0.097 3.858 3.960 -0.009 0.000 0.213 76 G HA3 -0.097 3.858 3.960 -0.009 0.000 0.213 76 G C 0.290 174.875 174.900 -0.525 0.000 1.166 76 G CA 0.149 44.843 45.100 -0.678 0.000 0.802 76 G HN 0.778 nan 8.290 nan 0.000 0.533 77 H N -0.064 119.227 119.070 0.368 0.000 2.616 77 H HA 0.513 5.064 4.556 -0.009 0.000 0.229 77 H C -0.128 175.319 175.328 0.199 0.000 1.418 77 H CA -0.709 55.475 56.048 0.228 0.000 1.248 77 H CB 0.123 29.971 29.762 0.143 0.000 1.822 77 H HN 0.269 nan 8.280 nan 0.000 0.522 78 A N 1.592 124.447 122.820 0.058 0.000 2.395 78 A HA 0.191 4.506 4.320 -0.009 0.000 0.286 78 A C 1.025 178.527 177.584 -0.137 0.000 1.193 78 A CA -0.236 51.648 52.037 -0.255 0.000 0.852 78 A CB 0.413 19.191 19.000 -0.370 0.000 1.118 78 A HN 0.446 nan 8.150 nan 0.000 0.524 79 K N 0.691 120.979 120.400 -0.185 0.000 2.308 79 K HA 0.097 4.412 4.320 -0.009 0.000 0.197 79 K C -0.245 176.075 176.600 -0.467 0.000 1.049 79 K CA 0.658 56.738 56.287 -0.344 0.000 0.991 79 K CB 0.222 32.441 32.500 -0.469 0.000 0.836 79 K HN 0.834 nan 8.250 nan 0.000 0.500 80 H N -0.085 119.016 119.070 0.053 0.000 2.689 80 H HA 0.344 4.894 4.556 -0.009 0.000 0.346 80 H C -1.098 174.333 175.328 0.172 0.000 1.037 80 H CA -0.749 55.383 56.048 0.139 0.000 1.234 80 H CB 1.672 31.540 29.762 0.175 0.000 1.572 80 H HN -0.251 nan 8.280 nan 0.000 0.524 81 V N 3.898 123.952 119.914 0.234 0.000 2.680 81 V HA 0.255 4.370 4.120 -0.009 0.000 0.309 81 V C -0.361 175.619 176.094 -0.190 0.000 1.052 81 V CA -0.865 61.444 62.300 0.016 0.000 0.908 81 V CB 2.663 34.454 31.823 -0.053 0.000 1.001 81 V HN 0.458 nan 8.190 nan 0.000 0.431 82 L N 5.662 126.577 121.223 -0.513 0.000 2.313 82 L HA 0.666 5.001 4.340 -0.009 0.000 0.283 82 L C -0.706 175.942 176.870 -0.370 0.000 1.013 82 L CA 0.130 54.517 54.840 -0.754 0.000 0.816 82 L CB 1.230 42.417 42.059 -1.453 0.000 1.236 82 L HN 0.544 nan 8.230 nan 0.000 0.419 83 I N 6.310 126.743 120.570 -0.229 0.000 2.354 83 I HA 0.384 4.548 4.170 -0.009 0.000 0.292 83 I C -0.518 175.552 176.117 -0.079 0.000 0.989 83 I CA -0.438 60.797 61.300 -0.109 0.000 1.188 83 I CB 1.518 39.506 38.000 -0.020 0.000 1.342 83 I HN 0.516 nan 8.210 nan 0.000 0.457 84 I N 5.501 126.055 120.570 -0.028 0.000 2.378 84 I HA 0.565 4.729 4.170 -0.009 0.000 0.291 84 I C 0.800 176.957 176.117 0.067 0.000 0.992 84 I CA 0.050 61.369 61.300 0.031 0.000 1.154 84 I CB 1.451 39.530 38.000 0.132 0.000 1.315 84 I HN 0.891 nan 8.210 nan 0.000 0.448 85 G N 4.151 112.990 108.800 0.065 0.000 2.512 85 G HA2 0.035 3.989 3.960 -0.009 0.000 0.240 85 G HA3 0.035 3.989 3.960 -0.009 0.000 0.240 85 G C 0.528 175.492 174.900 0.107 0.000 1.246 85 G CA -0.053 45.096 45.100 0.082 0.000 0.919 85 G HN 1.643 nan 8.290 nan 0.000 0.577 86 G N -1.075 107.807 108.800 0.138 0.000 2.314 86 G HA2 0.196 4.150 3.960 -0.009 0.000 0.292 86 G HA3 0.196 4.150 3.960 -0.009 0.000 0.292 86 G C 1.817 176.810 174.900 0.155 0.000 1.059 86 G CA 1.135 46.336 45.100 0.168 0.000 0.982 86 G HN 2.379 nan 8.290 nan 0.000 0.505 87 G N 0.486 109.373 108.800 0.144 0.000 2.448 87 G HA2 -0.035 3.919 3.960 -0.009 0.000 0.219 87 G HA3 -0.035 3.919 3.960 -0.009 0.000 0.219 87 G C 1.314 176.321 174.900 0.178 0.000 1.127 87 G CA 1.518 46.711 45.100 0.156 0.000 0.766 87 G HN 0.803 nan 8.290 nan 0.000 0.552 88 D N -0.628 119.850 120.400 0.130 0.000 2.218 88 D HA 0.154 4.789 4.640 -0.009 0.000 0.204 88 D C 1.952 178.301 176.300 0.082 0.000 0.976 88 D CA 1.260 55.305 54.000 0.075 0.000 0.853 88 D CB -0.566 40.246 40.800 0.020 0.000 0.939 88 D HN 0.531 nan 8.370 nan 0.000 0.481 89 G N -0.371 108.444 108.800 0.026 0.000 2.176 89 G HA2 -0.290 3.665 3.960 -0.009 0.000 0.253 89 G HA3 -0.290 3.665 3.960 -0.009 0.000 0.253 89 G C 1.226 175.951 174.900 -0.293 0.000 0.979 89 G CA 0.597 45.556 45.100 -0.235 0.000 0.641 89 G HN 0.772 nan 8.290 nan 0.000 0.530 90 A N -0.526 122.136 122.820 -0.263 0.000 1.902 90 A HA 0.190 4.505 4.320 -0.009 0.000 0.217 90 A C 2.274 179.593 177.584 -0.442 0.000 1.181 90 A CA 2.557 54.269 52.037 -0.542 0.000 0.623 90 A CB -0.344 17.872 19.000 -1.306 0.000 0.818 90 A HN 0.928 nan 8.150 nan 0.000 0.443 91 M N -0.973 118.481 119.600 -0.242 0.000 2.080 91 M HA -0.119 4.355 4.480 -0.009 0.000 0.260 91 M C 1.920 178.148 176.300 -0.121 0.000 1.068 91 M CA 1.554 56.833 55.300 -0.034 0.000 1.109 91 M CB -0.505 32.147 32.600 0.087 0.000 1.342 91 M HN 0.400 nan 8.290 nan 0.000 0.405 92 L N 0.056 121.167 121.223 -0.186 0.000 2.012 92 L HA -0.219 4.116 4.340 -0.009 0.000 0.210 92 L C 2.405 179.136 176.870 -0.232 0.000 1.073 92 L CA 2.044 56.733 54.840 -0.251 0.000 0.748 92 L CB -0.920 40.844 42.059 -0.492 0.000 0.891 92 L HN 0.396 nan 8.230 nan 0.000 0.431 93 R N -0.671 119.671 120.500 -0.263 0.000 2.112 93 R HA -0.207 4.128 4.340 -0.009 0.000 0.242 93 R C 2.088 178.337 176.300 -0.085 0.000 1.137 93 R CA 2.011 57.997 56.100 -0.189 0.000 0.944 93 R CB -0.235 29.951 30.300 -0.190 0.000 0.857 93 R HN 0.467 nan 8.270 nan 0.000 0.435 94 E N -0.005 120.157 120.200 -0.064 0.000 2.072 94 E HA -0.113 4.232 4.350 -0.009 0.000 0.190 94 E C 2.175 178.842 176.600 0.112 0.000 0.982 94 E CA 1.142 57.561 56.400 0.032 0.000 0.803 94 E CB -0.240 29.410 29.700 -0.083 0.000 0.755 94 E HN 0.231 nan 8.360 nan 0.000 0.453 95 V N 1.559 121.477 119.914 0.008 0.000 2.332 95 V HA -0.255 3.860 4.120 -0.009 0.000 0.248 95 V C 2.399 178.556 176.094 0.104 0.000 1.055 95 V CA 2.150 64.470 62.300 0.032 0.000 1.038 95 V CB -1.009 30.787 31.823 -0.045 0.000 0.651 95 V HN 0.274 nan 8.190 nan 0.000 0.450 96 T N -0.344 114.233 114.554 0.038 0.000 2.802 96 T HA -0.257 4.087 4.350 -0.009 0.000 0.269 96 T C 1.895 176.633 174.700 0.063 0.000 1.062 96 T CA 1.598 63.718 62.100 0.033 0.000 1.133 96 T CB -0.325 68.522 68.868 -0.034 0.000 0.852 96 T HN 0.481 nan 8.240 nan 0.000 0.485 97 R N 0.181 120.738 120.500 0.095 0.000 2.316 97 R HA 0.041 4.375 4.340 -0.009 0.000 0.202 97 R C 0.474 176.743 176.300 -0.052 0.000 1.029 97 R CA 0.432 56.543 56.100 0.019 0.000 1.018 97 R CB -0.002 30.299 30.300 0.002 0.000 0.888 97 R HN 0.528 nan 8.270 nan 0.000 0.471 98 H N 0.909 119.984 119.070 0.008 0.000 2.761 98 H HA 0.113 4.664 4.556 -0.008 0.000 0.284 98 H C 0.508 175.834 175.328 -0.004 0.000 1.105 98 H CA -0.059 55.987 56.048 -0.003 0.000 1.352 98 H CB 1.188 30.959 29.762 0.014 0.000 1.423 98 H HN 0.050 nan 8.280 nan 0.000 0.464 99 K N 1.988 122.414 120.400 0.042 0.000 2.147 99 K HA -0.129 4.186 4.320 -0.009 0.000 0.205 99 K C 1.253 177.884 176.600 0.051 0.000 1.049 99 K CA 0.762 57.068 56.287 0.032 0.000 0.936 99 K CB 0.280 32.779 32.500 -0.002 0.000 0.722 99 K HN 0.418 nan 8.250 nan 0.000 0.446 100 N N 0.783 119.525 118.700 0.070 0.000 2.381 100 N HA -0.066 4.669 4.740 -0.009 0.000 0.182 100 N C 0.246 175.779 175.510 0.037 0.000 1.025 100 N CA 0.389 53.474 53.050 0.060 0.000 0.888 100 N CB -0.125 38.411 38.487 0.082 0.000 0.965 100 N HN -0.090 nan 8.380 nan 0.000 0.438 101 V N 2.477 122.421 119.914 0.050 0.000 2.673 101 V HA -0.058 4.057 4.120 -0.009 0.000 0.303 101 V C 1.436 177.544 176.094 0.023 0.000 1.046 101 V CA 0.363 62.671 62.300 0.013 0.000 1.126 101 V CB 0.849 32.693 31.823 0.034 0.000 0.934 101 V HN 0.399 nan 8.190 nan 0.000 0.487 102 E N 2.657 122.855 120.200 -0.004 0.000 2.514 102 E HA 0.188 4.532 4.350 -0.009 0.000 0.215 102 E C 0.438 177.134 176.600 0.159 0.000 0.946 102 E CA 0.249 56.684 56.400 0.058 0.000 1.038 102 E CB 0.874 30.596 29.700 0.036 0.000 1.069 102 E HN 0.612 nan 8.360 nan 0.000 0.503 103 S N 0.752 116.596 115.700 0.240 0.000 2.536 103 S HA 0.629 5.094 4.470 -0.009 0.000 0.271 103 S C -0.986 173.769 174.600 0.258 0.000 1.134 103 S CA -0.908 57.462 58.200 0.284 0.000 0.897 103 S CB 1.469 64.883 63.200 0.357 0.000 1.094 103 S HN 0.205 nan 8.310 nan 0.000 0.473 104 I N 2.315 123.016 120.570 0.218 0.000 2.533 104 I HA 0.471 4.635 4.170 -0.009 0.000 0.290 104 I C -0.733 175.493 176.117 0.183 0.000 1.056 104 I CA -0.587 60.836 61.300 0.205 0.000 1.057 104 I CB 2.643 40.792 38.000 0.249 0.000 1.240 104 I HN 0.659 nan 8.210 nan 0.000 0.423 105 T N 6.499 121.104 114.554 0.085 0.000 2.841 105 T HA 0.464 4.808 4.350 -0.009 0.000 0.285 105 T C -0.539 174.153 174.700 -0.014 0.000 0.991 105 T CA -0.469 61.630 62.100 -0.001 0.000 0.966 105 T CB 1.737 70.596 68.868 -0.015 0.000 0.962 105 T HN 0.490 nan 8.240 nan 0.000 0.438 106 M N 4.255 123.915 119.600 0.101 0.000 2.101 106 M HA 0.503 4.977 4.480 -0.009 0.000 0.340 106 M C -1.337 174.993 176.300 0.050 0.000 1.057 106 M CA -0.694 54.698 55.300 0.153 0.000 0.984 106 M CB 0.650 33.519 32.600 0.448 0.000 1.560 106 M HN 0.334 nan 8.290 nan 0.000 0.435 107 V N 4.233 124.127 119.914 -0.034 0.000 2.407 107 V HA 0.487 4.602 4.120 -0.009 0.000 0.278 107 V C -0.432 175.691 176.094 0.049 0.000 1.037 107 V CA -0.341 61.955 62.300 -0.007 0.000 0.900 107 V CB 1.524 33.276 31.823 -0.119 0.000 0.983 107 V HN 0.807 nan 8.190 nan 0.000 0.459 108 E N 2.814 123.060 120.200 0.076 0.000 2.356 108 E HA 0.440 4.785 4.350 -0.009 0.000 0.275 108 E C 0.206 176.840 176.600 0.058 0.000 0.904 108 E CA -0.692 55.751 56.400 0.070 0.000 0.757 108 E CB 1.854 31.607 29.700 0.089 0.000 1.232 108 E HN 0.378 nan 8.360 nan 0.000 0.442 109 I N 1.871 122.465 120.570 0.040 0.000 2.208 109 I HA -0.065 4.100 4.170 -0.009 0.000 0.245 109 I C 0.051 176.183 176.117 0.025 0.000 1.097 109 I CA 1.834 63.149 61.300 0.026 0.000 1.363 109 I CB 0.106 38.110 38.000 0.008 0.000 1.051 109 I HN 0.615 nan 8.210 nan 0.000 0.413 110 D N -1.715 118.699 120.400 0.024 0.000 2.655 110 D HA 0.252 4.886 4.640 -0.009 0.000 0.229 110 D C 0.317 176.632 176.300 0.025 0.000 1.229 110 D CA 0.021 54.033 54.000 0.021 0.000 0.807 110 D CB 1.192 41.997 40.800 0.008 0.000 1.514 110 D HN -0.021 nan 8.370 nan 0.000 0.444 111 A N 0.970 123.803 122.820 0.022 0.000 2.121 111 A HA 0.172 4.487 4.320 -0.009 0.000 0.218 111 A C 1.882 179.477 177.584 0.018 0.000 1.154 111 A CA 1.828 53.875 52.037 0.017 0.000 0.679 111 A CB -0.858 18.148 19.000 0.011 0.000 0.795 111 A HN 0.683 nan 8.150 nan 0.000 0.458 112 G N -0.707 108.105 108.800 0.022 0.000 2.414 112 G HA2 -0.131 3.824 3.960 -0.009 0.000 0.215 112 G HA3 -0.131 3.824 3.960 -0.009 0.000 0.215 112 G C 1.551 176.485 174.900 0.056 0.000 1.188 112 G CA 1.031 46.151 45.100 0.034 0.000 0.783 112 G HN 0.462 nan 8.290 nan 0.000 0.537 113 V N 0.475 120.404 119.914 0.024 0.000 2.720 113 V HA -0.127 3.988 4.120 -0.009 0.000 0.256 113 V C 2.790 178.953 176.094 0.115 0.000 1.082 113 V CA 1.777 64.099 62.300 0.036 0.000 1.101 113 V CB -0.079 31.744 31.823 0.000 0.000 0.693 113 V HN 0.188 nan 8.190 nan 0.000 0.479 114 V N -0.733 119.227 119.914 0.077 0.000 2.331 114 V HA -0.095 4.020 4.120 -0.009 0.000 0.242 114 V C 2.535 178.634 176.094 0.009 0.000 1.034 114 V CA 2.058 64.388 62.300 0.050 0.000 1.027 114 V CB -0.404 31.408 31.823 -0.017 0.000 0.667 114 V HN 0.555 nan 8.190 nan 0.000 0.457 115 S N -0.069 115.625 115.700 -0.010 0.000 2.447 115 S HA -0.109 4.356 4.470 -0.009 0.000 0.233 115 S C 1.681 176.298 174.600 0.029 0.000 1.006 115 S CA 1.323 59.504 58.200 -0.031 0.000 0.957 115 S CB -0.412 62.771 63.200 -0.028 0.000 0.773 115 S HN 0.574 nan 8.310 nan 0.000 0.507 116 F N 1.958 121.888 119.950 -0.033 0.000 2.051 116 F HA -0.206 4.316 4.527 -0.008 0.000 0.296 116 F C 2.396 178.210 175.800 0.024 0.000 1.122 116 F CA 1.288 59.285 58.000 -0.004 0.000 1.201 116 F CB -0.796 38.175 39.000 -0.049 0.000 0.978 116 F HN 0.167 nan 8.300 nan 0.000 0.472 117 C N 0.897 120.275 119.300 0.132 0.000 2.411 117 C HA -0.146 4.308 4.460 -0.009 0.000 0.279 117 C C 2.856 177.812 174.990 -0.057 0.000 1.288 117 C CA 1.176 60.197 59.018 0.004 0.000 1.764 117 C CB -1.453 26.340 27.740 0.088 0.000 1.974 117 C HN 0.490 nan 8.230 nan 0.000 0.498 118 R N 0.533 121.026 120.500 -0.012 0.000 2.096 118 R HA -0.195 4.140 4.340 -0.009 0.000 0.235 118 R C 2.335 178.570 176.300 -0.110 0.000 1.127 118 R CA 1.729 57.830 56.100 0.001 0.000 0.968 118 R CB -0.300 29.987 30.300 -0.020 0.000 0.861 118 R HN 0.704 nan 8.270 nan 0.000 0.440 119 Q N -1.097 118.560 119.800 -0.238 0.000 2.062 119 Q HA -0.148 4.186 4.340 -0.009 0.000 0.196 119 Q C 1.102 176.805 176.000 -0.495 0.000 0.967 119 Q CA 1.298 56.856 55.803 -0.407 0.000 0.832 119 Q CB 0.054 28.437 28.738 -0.592 0.000 0.899 119 Q HN 0.376 nan 8.270 nan 0.000 0.442 120 Y N -0.250 119.813 120.300 -0.396 0.000 2.476 120 Y HA 0.236 4.781 4.550 -0.009 0.000 0.283 120 Y C 0.497 176.246 175.900 -0.251 0.000 1.109 120 Y CA 0.323 58.201 58.100 -0.370 0.000 1.246 120 Y CB 0.824 38.915 38.460 -0.614 0.000 1.068 120 Y HN 0.013 nan 8.280 nan 0.000 0.552 121 L N 2.687 123.846 121.223 -0.107 0.000 2.679 121 L HA 0.266 4.600 4.340 -0.009 0.000 0.238 121 L C -1.798 175.068 176.870 -0.007 0.000 1.330 121 L CA -1.185 53.605 54.840 -0.083 0.000 0.935 121 L CB 1.011 42.891 42.059 -0.300 0.000 1.243 121 L HN -0.066 nan 8.230 nan 0.000 0.484 122 P HA -0.073 nan 4.420 nan 0.000 0.225 122 P C 0.668 177.981 177.300 0.022 0.000 1.156 122 P CA 0.983 64.081 63.100 -0.003 0.000 0.787 122 P CB 0.356 32.037 31.700 -0.033 0.000 0.802 123 N N -0.846 117.886 118.700 0.052 0.000 2.463 123 N HA -0.073 4.661 4.740 -0.009 0.000 0.181 123 N C 1.535 177.052 175.510 0.012 0.000 1.078 123 N CA 0.566 53.630 53.050 0.024 0.000 0.902 123 N CB -0.615 37.880 38.487 0.013 0.000 0.970 123 N HN 0.309 nan 8.380 nan 0.000 0.451 124 H N 1.157 120.182 119.070 -0.076 0.000 2.276 124 H HA -0.045 4.506 4.556 -0.009 0.000 0.301 124 H C 1.920 177.139 175.328 -0.181 0.000 1.073 124 H CA 1.976 57.952 56.048 -0.120 0.000 1.311 124 H CB -0.222 29.480 29.762 -0.101 0.000 1.379 124 H HN 0.509 nan 8.280 nan 0.000 0.494 125 N N 0.447 119.120 118.700 -0.045 0.000 2.216 125 N HA -0.072 4.663 4.740 -0.009 0.000 0.183 125 N C 0.916 176.306 175.510 -0.200 0.000 1.017 125 N CA 1.172 54.071 53.050 -0.251 0.000 0.861 125 N CB 0.034 38.312 38.487 -0.349 0.000 0.986 125 N HN 0.314 nan 8.380 nan 0.000 0.428 126 A N -0.763 121.996 122.820 -0.102 0.000 2.687 126 A HA 0.018 4.333 4.320 -0.009 0.000 0.299 126 A C 1.341 178.876 177.584 -0.082 0.000 1.497 126 A CA 1.239 53.227 52.037 -0.081 0.000 0.751 126 A CB -2.259 16.689 19.000 -0.087 0.000 1.048 126 A HN 1.641 nan 8.150 nan 0.000 0.464 127 G N -1.900 106.861 108.800 -0.065 0.000 2.184 127 G HA2 -0.190 3.765 3.960 -0.009 0.000 0.264 127 G HA3 -0.190 3.765 3.960 -0.009 0.000 0.264 127 G C 1.486 176.341 174.900 -0.075 0.000 0.975 127 G CA 1.708 46.784 45.100 -0.041 0.000 0.642 127 G HN 2.209 nan 8.290 nan 0.000 0.536 128 S N -1.001 114.589 115.700 -0.184 0.000 2.419 128 S HA -0.075 4.390 4.470 -0.009 0.000 0.235 128 S C 2.001 176.422 174.600 -0.298 0.000 1.019 128 S CA 1.921 59.960 58.200 -0.268 0.000 0.982 128 S CB -0.304 62.653 63.200 -0.406 0.000 0.789 128 S HN 0.583 nan 8.310 nan 0.000 0.490 129 Y N 1.970 122.160 120.300 -0.184 0.000 2.421 129 Y HA 0.013 4.558 4.550 -0.009 0.000 0.292 129 Y C 2.172 178.078 175.900 0.009 0.000 1.136 129 Y CA 0.799 58.786 58.100 -0.187 0.000 1.255 129 Y CB -0.355 38.045 38.460 -0.099 0.000 0.991 129 Y HN 0.353 nan 8.280 nan 0.000 0.552 130 D N -0.182 120.301 120.400 0.139 0.000 2.371 130 D HA -0.120 4.514 4.640 -0.009 0.000 0.221 130 D C 0.324 176.691 176.300 0.111 0.000 0.986 130 D CA 0.559 54.630 54.000 0.119 0.000 0.899 130 D CB -0.201 40.640 40.800 0.069 0.000 0.902 130 D HN 0.364 nan 8.370 nan 0.000 0.530 131 D N 1.205 121.663 120.400 0.096 0.000 2.458 131 D HA -0.028 4.607 4.640 -0.009 0.000 0.243 131 D C -1.487 174.905 176.300 0.154 0.000 1.146 131 D CA -1.418 52.639 54.000 0.096 0.000 0.877 131 D CB 2.010 42.847 40.800 0.061 0.000 1.176 131 D HN -0.077 nan 8.370 nan 0.000 0.461 132 P HA -0.088 nan 4.420 nan 0.000 0.219 132 P C 0.812 178.187 177.300 0.125 0.000 1.146 132 P CA 1.082 64.247 63.100 0.107 0.000 0.808 132 P CB 0.222 31.967 31.700 0.076 0.000 0.779 133 R N -2.484 118.103 120.500 0.145 0.000 2.310 133 R HA 0.128 4.463 4.340 -0.009 0.000 0.202 133 R C 0.563 176.989 176.300 0.210 0.000 0.933 133 R CA -0.205 55.988 56.100 0.154 0.000 1.054 133 R CB -0.368 30.016 30.300 0.141 0.000 0.985 133 R HN 0.189 nan 8.270 nan 0.000 0.489 134 F N 1.960 121.956 119.950 0.076 0.000 2.384 134 F HA 0.302 4.824 4.527 -0.008 0.000 0.338 134 F C -0.099 175.757 175.800 0.093 0.000 1.103 134 F CA -0.734 57.318 58.000 0.087 0.000 1.157 134 F CB 0.762 39.824 39.000 0.103 0.000 1.167 134 F HN -0.359 nan 8.300 nan 0.000 0.529 135 K N 6.730 126.600 120.400 -0.884 0.000 2.507 135 K HA 0.417 4.732 4.320 -0.009 0.000 0.251 135 K C -2.088 173.877 176.600 -1.058 0.000 0.943 135 K CA -0.955 54.847 56.287 -0.809 0.000 0.794 135 K CB 1.892 34.233 32.500 -0.266 0.000 1.188 135 K HN 0.695 nan 8.250 nan 0.000 0.428 136 L N 4.617 125.365 121.223 -0.790 0.000 2.289 136 L HA 0.458 4.793 4.340 -0.009 0.000 0.285 136 L C -1.235 175.580 176.870 -0.093 0.000 1.049 136 L CA -0.323 54.343 54.840 -0.289 0.000 0.804 136 L CB 1.606 43.640 42.059 -0.041 0.000 1.195 136 L HN 0.318 nan 8.230 nan 0.000 0.428 137 V N 5.881 125.801 119.914 0.010 0.000 2.680 137 V HA 0.500 4.615 4.120 -0.009 0.000 0.309 137 V C -0.407 175.745 176.094 0.096 0.000 1.052 137 V CA -0.703 61.649 62.300 0.086 0.000 0.908 137 V CB 1.998 33.949 31.823 0.214 0.000 1.001 137 V HN 0.486 nan 8.190 nan 0.000 0.431 138 I N 3.978 124.600 120.570 0.086 0.000 2.330 138 I HA 0.682 4.846 4.170 -0.009 0.000 0.289 138 I C -0.407 175.764 176.117 0.091 0.000 1.001 138 I CA 0.097 61.442 61.300 0.075 0.000 1.193 138 I CB 0.907 38.935 38.000 0.047 0.000 1.345 138 I HN 0.765 nan 8.210 nan 0.000 0.461 139 D N 3.703 124.166 120.400 0.104 0.000 2.798 139 D HA 0.083 4.718 4.640 -0.009 0.000 0.265 139 D C -1.261 175.103 176.300 0.105 0.000 1.223 139 D CA -0.482 53.585 54.000 0.113 0.000 0.743 139 D CB 1.428 42.335 40.800 0.178 0.000 1.276 139 D HN 0.378 nan 8.370 nan 0.000 0.421 140 D N 0.026 120.474 120.400 0.079 0.000 2.458 140 D HA 0.307 4.942 4.640 -0.009 0.000 0.243 140 D C 1.409 177.772 176.300 0.106 0.000 1.146 140 D CA 0.866 54.897 54.000 0.053 0.000 0.877 140 D CB 1.402 42.215 40.800 0.023 0.000 1.176 140 D HN 0.447 nan 8.370 nan 0.000 0.461 141 G N 2.385 111.211 108.800 0.043 0.000 2.422 141 G HA2 -0.159 3.796 3.960 -0.009 0.000 0.218 141 G HA3 -0.159 3.796 3.960 -0.009 0.000 0.218 141 G C 1.524 176.522 174.900 0.162 0.000 1.140 141 G CA 0.684 45.836 45.100 0.086 0.000 0.775 141 G HN 0.479 nan 8.290 nan 0.000 0.545 142 V N 1.376 121.288 119.914 -0.003 0.000 2.591 142 V HA -0.113 4.001 4.120 -0.009 0.000 0.249 142 V C 2.425 178.612 176.094 0.155 0.000 1.053 142 V CA 1.671 64.023 62.300 0.087 0.000 1.068 142 V CB -0.431 31.358 31.823 -0.056 0.000 0.689 142 V HN 0.479 nan 8.190 nan 0.000 0.462 143 N N 0.339 119.110 118.700 0.118 0.000 2.453 143 N HA -0.138 4.597 4.740 -0.009 0.000 0.183 143 N C 0.984 176.562 175.510 0.113 0.000 1.041 143 N CA 0.697 53.801 53.050 0.090 0.000 0.900 143 N CB -0.404 38.113 38.487 0.051 0.000 0.961 143 N HN 0.423 nan 8.380 nan 0.000 0.443 144 F N 0.233 120.238 119.950 0.092 0.000 2.726 144 F HA 0.154 4.676 4.527 -0.009 0.000 0.296 144 F C 1.463 177.341 175.800 0.130 0.000 1.250 144 F CA -0.084 57.986 58.000 0.117 0.000 1.434 144 F CB -0.072 39.016 39.000 0.147 0.000 1.043 144 F HN -0.079 nan 8.300 nan 0.000 0.508 145 V N 0.215 120.261 119.914 0.220 0.000 3.649 145 V HA -0.071 4.044 4.120 -0.009 0.000 0.275 145 V C 1.828 177.950 176.094 0.047 0.000 1.281 145 V CA 0.954 63.331 62.300 0.129 0.000 1.143 145 V CB -0.315 31.560 31.823 0.088 0.000 0.892 145 V HN 0.395 nan 8.190 nan 0.000 0.441 146 N N 0.454 119.145 118.700 -0.015 0.000 2.290 146 N HA 0.006 4.741 4.740 -0.009 0.000 0.179 146 N C 0.592 176.026 175.510 -0.127 0.000 1.016 146 N CA 0.776 53.771 53.050 -0.091 0.000 0.871 146 N CB 0.089 38.482 38.487 -0.157 0.000 0.987 146 N HN 0.731 nan 8.380 nan 0.000 0.431 147 Q N -2.626 117.060 119.800 -0.191 0.000 0.421 147 Q HA -0.144 4.191 4.340 -0.009 0.000 0.233 147 Q C -0.800 175.040 176.000 -0.266 0.000 1.100 147 Q CA 1.311 57.054 55.803 -0.100 0.000 0.201 147 Q CB -1.334 27.426 28.738 0.038 0.000 5.634 147 Q HN 0.223 nan 8.270 nan 0.000 0.292 148 T N 0.573 115.054 114.554 -0.121 0.000 3.242 148 T HA 0.350 4.695 4.350 -0.009 0.000 0.253 148 T C 0.031 174.694 174.700 -0.061 0.000 0.946 148 T CA 0.346 62.386 62.100 -0.099 0.000 0.944 148 T CB -0.099 68.735 68.868 -0.057 0.000 1.122 148 T HN 0.623 nan 8.240 nan 0.000 0.546 149 S N 0.842 116.508 115.700 -0.057 0.000 3.445 149 S HA -0.205 4.259 4.470 -0.009 0.000 0.319 149 S C 0.567 175.121 174.600 -0.077 0.000 1.209 149 S CA 0.608 58.777 58.200 -0.052 0.000 0.934 149 S CB -1.360 61.809 63.200 -0.053 0.000 0.999 149 S HN 0.737 nan 8.310 nan 0.000 0.582 150 Q N 0.212 119.975 119.800 -0.062 0.000 2.382 150 Q HA 0.531 4.865 4.340 -0.009 0.000 0.229 150 Q C 0.326 176.097 176.000 -0.381 0.000 1.006 150 Q CA 0.339 56.020 55.803 -0.203 0.000 0.916 150 Q CB 1.026 29.724 28.738 -0.067 0.000 1.235 150 Q HN 0.328 nan 8.270 nan 0.000 0.512 151 T N 1.185 115.246 114.554 -0.820 0.000 3.295 151 T HA 0.585 4.930 4.350 -0.009 0.000 0.331 151 T C -1.821 172.380 174.700 -0.831 0.000 1.142 151 T CA -0.529 61.204 62.100 -0.611 0.000 1.078 151 T CB 0.290 69.001 68.868 -0.261 0.000 1.150 151 T HN 0.382 nan 8.240 nan 0.000 0.465 152 F N 1.932 121.920 119.950 0.063 0.000 2.611 152 F HA 0.564 5.086 4.527 -0.009 0.000 0.324 152 F C 1.058 176.894 175.800 0.059 0.000 1.061 152 F CA -1.035 57.011 58.000 0.076 0.000 0.954 152 F CB 1.537 40.561 39.000 0.040 0.000 1.301 152 F HN 0.435 nan 8.300 nan 0.000 0.482 153 D N -0.019 120.513 120.400 0.220 0.000 2.380 153 D HA 0.177 4.811 4.640 -0.009 0.000 0.212 153 D C -0.256 175.979 176.300 -0.108 0.000 1.021 153 D CA 1.101 55.102 54.000 0.003 0.000 0.884 153 D CB 1.131 41.812 40.800 -0.199 0.000 1.001 153 D HN 0.056 nan 8.370 nan 0.000 0.506 154 V N 1.408 121.280 119.914 -0.071 0.000 2.760 154 V HA 0.412 4.526 4.120 -0.009 0.000 0.309 154 V C -0.579 175.451 176.094 -0.107 0.000 1.077 154 V CA -0.732 61.493 62.300 -0.126 0.000 0.910 154 V CB 2.954 34.654 31.823 -0.206 0.000 1.008 154 V HN -0.126 nan 8.190 nan 0.000 0.424 155 I N 4.904 125.399 120.570 -0.125 0.000 2.436 155 I HA 0.529 4.693 4.170 -0.009 0.000 0.289 155 I C -0.830 175.119 176.117 -0.280 0.000 1.010 155 I CA -0.335 60.870 61.300 -0.159 0.000 1.098 155 I CB 1.885 39.901 38.000 0.028 0.000 1.266 155 I HN 0.415 nan 8.210 nan 0.000 0.434 156 I N 4.913 125.334 120.570 -0.248 0.000 2.355 156 I HA 0.252 4.416 4.170 -0.009 0.000 0.288 156 I C 0.021 176.038 176.117 -0.166 0.000 0.999 156 I CA -0.315 60.831 61.300 -0.257 0.000 1.163 156 I CB 1.810 39.699 38.000 -0.185 0.000 1.316 156 I HN 0.453 nan 8.210 nan 0.000 0.454 157 S N 4.933 120.518 115.700 -0.192 0.000 2.420 157 S HA 0.263 4.728 4.470 -0.009 0.000 0.313 157 S C -0.780 173.862 174.600 0.070 0.000 1.079 157 S CA -0.536 57.679 58.200 0.026 0.000 1.104 157 S CB 0.411 63.721 63.200 0.183 0.000 0.969 157 S HN 0.554 nan 8.310 nan 0.000 0.471 158 D N 3.550 124.015 120.400 0.108 0.000 2.308 158 D HA 0.622 5.256 4.640 -0.009 0.000 0.242 158 D C -0.702 175.683 176.300 0.142 0.000 1.059 158 D CA -0.231 53.871 54.000 0.169 0.000 0.830 158 D CB 1.316 42.245 40.800 0.215 0.000 1.161 158 D HN 0.545 nan 8.370 nan 0.000 0.494 172 S N 1.880 117.521 115.700 -0.098 0.000 2.399 172 S HA -0.033 4.432 4.470 -0.009 0.000 0.231 172 S C 2.523 177.077 174.600 -0.078 0.000 1.022 172 S CA 1.058 59.241 58.200 -0.028 0.000 0.983 172 S CB -0.489 62.842 63.200 0.218 0.000 0.803 172 S HN 1.089 nan 8.310 nan 0.000 0.480 173 A N 1.783 124.579 122.820 -0.040 0.000 1.933 173 A HA -0.073 4.242 4.320 -0.009 0.000 0.218 173 A C 1.785 179.324 177.584 -0.076 0.000 1.175 173 A CA 1.256 53.272 52.037 -0.036 0.000 0.628 173 A CB -0.865 18.139 19.000 0.007 0.000 0.814 173 A HN 0.426 nan 8.150 nan 0.000 0.444 174 F N 0.513 120.289 119.950 -0.290 0.000 2.015 174 F HA -0.271 4.250 4.527 -0.009 0.000 0.297 174 F C 2.176 177.835 175.800 -0.236 0.000 1.141 174 F CA 1.798 59.643 58.000 -0.259 0.000 1.192 174 F CB -1.385 37.401 39.000 -0.356 0.000 0.957 174 F HN 0.386 nan 8.300 nan 0.000 0.491 175 Y N 0.759 120.800 120.300 -0.433 0.000 2.193 175 Y HA -0.233 4.312 4.550 -0.009 0.000 0.285 175 Y C 2.635 178.077 175.900 -0.763 0.000 1.166 175 Y CA 1.320 58.979 58.100 -0.736 0.000 1.181 175 Y CB -1.638 36.511 38.460 -0.518 0.000 0.976 175 Y HN 0.360 nan 8.280 nan 0.000 0.520 176 E N 0.084 119.766 120.200 -0.864 0.000 2.070 176 E HA -0.199 4.145 4.350 -0.009 0.000 0.197 176 E C 2.613 179.014 176.600 -0.332 0.000 1.004 176 E CA 1.409 57.339 56.400 -0.783 0.000 0.805 176 E CB -0.613 28.765 29.700 -0.536 0.000 0.744 176 E HN 0.475 nan 8.360 nan 0.000 0.451 177 G N 0.597 109.276 108.800 -0.200 0.000 2.459 177 G HA2 -0.337 3.618 3.960 -0.009 0.000 0.217 177 G HA3 -0.337 3.618 3.960 -0.009 0.000 0.217 177 G C 1.774 176.648 174.900 -0.043 0.000 1.183 177 G CA 1.063 46.137 45.100 -0.044 0.000 0.776 177 G HN 0.447 nan 8.290 nan 0.000 0.552 178 C N 0.069 119.273 119.300 -0.160 0.000 2.398 178 C HA -0.025 4.430 4.460 -0.009 0.000 0.276 178 C C 2.748 177.737 174.990 -0.001 0.000 1.222 178 C CA 1.244 60.200 59.018 -0.103 0.000 1.746 178 C CB -0.635 26.906 27.740 -0.333 0.000 2.039 178 C HN 0.489 nan 8.230 nan 0.000 0.470 179 K N 0.704 121.029 120.400 -0.124 0.000 2.062 179 K HA -0.121 4.194 4.320 -0.009 0.000 0.205 179 K C 2.661 179.218 176.600 -0.071 0.000 1.051 179 K CA 1.669 57.863 56.287 -0.156 0.000 0.941 179 K CB -0.250 31.964 32.500 -0.477 0.000 0.719 179 K HN 0.444 nan 8.250 nan 0.000 0.440 180 R N 0.694 121.151 120.500 -0.071 0.000 2.133 180 R HA -0.188 4.147 4.340 -0.009 0.000 0.247 180 R C 2.214 178.524 176.300 0.018 0.000 1.151 180 R CA 2.069 58.153 56.100 -0.027 0.000 0.971 180 R CB -2.031 28.259 30.300 -0.016 0.000 0.866 180 R HN 0.671 nan 8.270 nan 0.000 0.447 181 C N -2.013 117.328 119.300 0.068 0.000 2.563 181 C HA 0.689 5.144 4.460 -0.009 0.000 0.307 181 C C 0.395 175.478 174.990 0.155 0.000 1.371 181 C CA -1.224 57.859 59.018 0.108 0.000 1.772 181 C CB -1.416 26.447 27.740 0.205 0.000 2.283 181 C HN 0.469 nan 8.230 nan 0.000 0.570 182 L N 2.889 124.191 121.223 0.131 0.000 2.280 182 L HA 0.380 4.715 4.340 -0.009 0.000 0.287 182 L C -0.263 176.674 176.870 0.111 0.000 1.023 182 L CA -0.057 54.880 54.840 0.162 0.000 0.819 182 L CB 0.825 42.998 42.059 0.189 0.000 1.212 182 L HN 0.338 nan 8.230 nan 0.000 0.420 183 N N 4.915 123.680 118.700 0.108 0.000 2.207 183 N HA -0.083 4.651 4.740 -0.009 0.000 0.220 183 N C -1.675 173.899 175.510 0.107 0.000 1.303 183 N CA -0.366 52.741 53.050 0.094 0.000 0.875 183 N CB 0.156 38.715 38.487 0.120 0.000 1.094 183 N HN 0.362 nan 8.380 nan 0.000 0.435 184 P HA -0.057 nan 4.420 nan 0.000 0.215 184 P C 0.841 178.201 177.300 0.099 0.000 1.153 184 P CA 1.365 64.512 63.100 0.079 0.000 0.853 184 P CB 0.020 31.755 31.700 0.059 0.000 0.788 185 G N -1.006 107.869 108.800 0.125 0.000 3.026 185 G HA2 0.163 4.118 3.960 -0.009 0.000 0.208 185 G HA3 0.163 4.118 3.960 -0.009 0.000 0.208 185 G C 0.789 175.789 174.900 0.168 0.000 1.169 185 G CA 0.156 45.321 45.100 0.109 0.000 0.788 185 G HN 0.381 nan 8.290 nan 0.000 0.533 186 G N -0.236 108.678 108.800 0.191 0.000 2.599 186 G HA2 0.518 4.473 3.960 -0.009 0.000 0.264 186 G HA3 0.518 4.473 3.960 -0.009 0.000 0.264 186 G C -0.560 174.384 174.900 0.073 0.000 1.200 186 G CA -0.574 44.640 45.100 0.190 0.000 0.896 186 G HN 0.225 nan 8.290 nan 0.000 0.536 187 I N -0.536 120.015 120.570 -0.033 0.000 2.608 187 I HA 0.396 4.560 4.170 -0.009 0.000 0.295 187 I C -1.327 174.654 176.117 -0.227 0.000 1.049 187 I CA -0.690 60.444 61.300 -0.276 0.000 1.063 187 I CB 2.466 40.175 38.000 -0.484 0.000 1.248 187 I HN 0.407 nan 8.210 nan 0.000 0.424 188 F N 6.917 126.549 119.950 -0.530 0.000 2.467 188 F HA 0.711 5.233 4.527 -0.008 0.000 0.336 188 F C -0.670 174.874 175.800 -0.427 0.000 1.123 188 F CA -0.669 57.066 58.000 -0.442 0.000 0.964 188 F CB 1.391 40.054 39.000 -0.563 0.000 1.136 188 F HN 0.212 nan 8.300 nan 0.000 0.447 189 V N 2.967 122.377 119.914 -0.841 0.000 2.769 189 V HA 1.031 5.146 4.120 -0.009 0.000 0.312 189 V C -0.979 174.646 176.094 -0.782 0.000 1.061 189 V CA -0.487 61.475 62.300 -0.564 0.000 0.931 189 V CB 0.981 32.703 31.823 -0.167 0.000 1.010 189 V HN 1.263 nan 8.190 nan 0.000 0.433 190 A N 2.650 125.257 122.820 -0.356 0.000 2.572 190 A HA 0.696 5.011 4.320 -0.009 0.000 0.295 190 A C -0.754 176.879 177.584 0.083 0.000 1.072 190 A CA -0.704 51.248 52.037 -0.142 0.000 0.691 190 A CB 1.984 20.988 19.000 0.007 0.000 1.291 190 A HN 1.110 nan 8.150 nan 0.000 0.404 191 Q N 1.582 121.457 119.800 0.124 0.000 2.304 191 Q HA 0.143 4.477 4.340 -0.009 0.000 0.260 191 Q C -0.802 175.206 176.000 0.013 0.000 0.965 191 Q CA 0.393 56.242 55.803 0.077 0.000 0.898 191 Q CB 0.605 29.457 28.738 0.190 0.000 1.196 191 Q HN 0.839 nan 8.270 nan 0.000 0.402 192 N N 2.606 121.242 118.700 -0.107 0.000 2.299 192 N HA 0.178 4.913 4.740 -0.009 0.000 0.246 192 N C -0.272 175.180 175.510 -0.097 0.000 1.254 192 N CA 0.617 53.661 53.050 -0.010 0.000 0.879 192 N CB 0.432 39.009 38.487 0.151 0.000 1.214 192 N HN 0.896 nan 8.380 nan 0.000 0.510 193 G N 0.808 109.505 108.800 -0.172 0.000 2.781 193 G HA2 -0.231 3.723 3.960 -0.009 0.000 0.683 193 G HA3 -0.231 3.723 3.960 -0.009 0.000 0.683 193 G C -0.269 174.551 174.900 -0.134 0.000 1.390 193 G CA -0.288 44.727 45.100 -0.141 0.000 0.850 193 G HN 0.406 nan 8.290 nan 0.000 0.557 194 V N -1.449 118.435 119.914 -0.050 0.000 2.649 194 V HA 0.553 4.668 4.120 -0.009 0.000 0.292 194 V C 1.242 177.357 176.094 0.034 0.000 1.055 194 V CA 0.455 62.757 62.300 0.003 0.000 1.023 194 V CB 1.122 32.995 31.823 0.084 0.000 0.992 194 V HN 1.384 nan 8.190 nan 0.000 0.480 195 C N 3.927 123.263 119.300 0.059 0.000 2.799 195 C HA 0.249 4.704 4.460 -0.009 0.000 0.267 195 C C 1.743 176.861 174.990 0.214 0.000 1.257 195 C CA 0.177 59.251 59.018 0.094 0.000 1.702 195 C CB -1.379 26.372 27.740 0.019 0.000 1.934 195 C HN 1.050 nan 8.230 nan 0.000 0.594 196 F N 1.465 121.435 119.950 0.033 0.000 2.051 196 F HA -0.087 4.434 4.527 -0.009 0.000 0.296 196 F C 1.831 177.523 175.800 -0.179 0.000 1.122 196 F CA 1.808 59.733 58.000 -0.124 0.000 1.201 196 F CB -0.473 38.427 39.000 -0.166 0.000 0.978 196 F HN 0.038 nan 8.300 nan 0.000 0.472 197 L N -0.314 120.795 121.223 -0.189 0.000 2.056 197 L HA -0.070 4.265 4.340 -0.009 0.000 0.207 197 L C 0.343 177.066 176.870 -0.245 0.000 1.078 197 L CA 1.429 56.086 54.840 -0.304 0.000 0.749 197 L CB -0.908 41.098 42.059 -0.089 0.000 0.901 197 L HN 0.423 nan 8.230 nan 0.000 0.433 198 Q N -2.809 116.921 119.800 -0.117 0.000 2.379 198 Q HA 0.512 4.847 4.340 -0.009 0.000 0.278 198 Q C -0.594 175.387 176.000 -0.032 0.000 1.068 198 Q CA -0.494 55.266 55.803 -0.070 0.000 0.816 198 Q CB 1.280 30.002 28.738 -0.026 0.000 1.387 198 Q HN -0.046 nan 8.270 nan 0.000 0.413 199 Q N 0.490 120.275 119.800 -0.026 0.000 2.149 199 Q HA 0.205 4.540 4.340 -0.009 0.000 0.221 199 Q C 0.102 176.090 176.000 -0.021 0.000 0.807 199 Q CA 0.087 55.873 55.803 -0.028 0.000 1.000 199 Q CB 0.910 29.640 28.738 -0.014 0.000 1.157 199 Q HN 0.768 nan 8.270 nan 0.000 0.487 200 E N 1.127 121.328 120.200 0.001 0.000 2.077 200 E HA -0.184 4.160 4.350 -0.009 0.000 0.193 200 E C 1.274 177.905 176.600 0.051 0.000 0.989 200 E CA 1.127 57.542 56.400 0.025 0.000 0.800 200 E CB 0.103 29.820 29.700 0.027 0.000 0.746 200 E HN 0.377 nan 8.360 nan 0.000 0.452 201 E N 0.252 120.479 120.200 0.045 0.000 2.085 201 E HA -0.242 4.103 4.350 -0.009 0.000 0.194 201 E C 2.051 178.715 176.600 0.106 0.000 0.994 201 E CA 1.077 57.523 56.400 0.077 0.000 0.801 201 E CB -0.171 29.564 29.700 0.059 0.000 0.743 201 E HN 0.301 nan 8.360 nan 0.000 0.453 202 A N 0.910 123.735 122.820 0.009 0.000 1.877 202 A HA -0.192 4.122 4.320 -0.009 0.000 0.216 202 A C 2.151 179.843 177.584 0.180 0.000 1.186 202 A CA 1.252 53.256 52.037 -0.055 0.000 0.620 202 A CB -0.604 18.109 19.000 -0.479 0.000 0.822 202 A HN 0.166 nan 8.150 nan 0.000 0.443 203 I N -0.354 120.280 120.570 0.107 0.000 2.226 203 I HA -0.247 3.918 4.170 -0.009 0.000 0.245 203 I C 2.300 178.549 176.117 0.220 0.000 1.100 203 I CA 1.861 63.248 61.300 0.145 0.000 1.374 203 I CB -0.393 37.650 38.000 0.070 0.000 1.057 203 I HN 0.385 nan 8.210 nan 0.000 0.413 204 D N 0.425 120.943 120.400 0.195 0.000 2.084 204 D HA -0.167 4.467 4.640 -0.009 0.000 0.194 204 D C 2.278 178.755 176.300 0.295 0.000 0.990 204 D CA 1.618 55.745 54.000 0.212 0.000 0.826 204 D CB 0.057 40.960 40.800 0.171 0.000 0.971 204 D HN 0.083 nan 8.370 nan 0.000 0.453 205 S N -1.268 114.638 115.700 0.344 0.000 2.372 205 S HA -0.273 4.192 4.470 -0.009 0.000 0.227 205 S C 1.755 176.557 174.600 0.336 0.000 1.044 205 S CA 1.641 60.078 58.200 0.396 0.000 1.050 205 S CB -0.638 62.835 63.200 0.455 0.000 0.901 205 S HN 0.489 nan 8.310 nan 0.000 0.447 206 H N 0.958 120.219 119.070 0.317 0.000 2.290 206 H HA -0.033 4.517 4.556 -0.009 0.000 0.298 206 H C 2.460 177.894 175.328 0.178 0.000 1.087 206 H CA 2.019 58.200 56.048 0.222 0.000 1.291 206 H CB -0.043 29.907 29.762 0.313 0.000 1.369 206 H HN 0.196 nan 8.280 nan 0.000 0.492 207 R N 0.317 121.046 120.500 0.382 0.000 2.083 207 R HA -0.193 4.142 4.340 -0.009 0.000 0.237 207 R C 2.632 179.071 176.300 0.231 0.000 1.137 207 R CA 2.343 58.606 56.100 0.272 0.000 0.951 207 R CB -0.277 30.144 30.300 0.202 0.000 0.851 207 R HN 0.391 nan 8.270 nan 0.000 0.434 208 K N 0.824 121.399 120.400 0.291 0.000 2.001 208 K HA -0.081 4.234 4.320 -0.009 0.000 0.208 208 K C 2.151 179.010 176.600 0.432 0.000 1.048 208 K CA 1.613 58.140 56.287 0.400 0.000 0.932 208 K CB -1.143 31.680 32.500 0.539 0.000 0.715 208 K HN 0.260 nan 8.250 nan 0.000 0.437 209 L N 1.128 122.497 121.223 0.243 0.000 2.127 209 L HA -0.166 4.168 4.340 -0.009 0.000 0.211 209 L C 2.737 179.736 176.870 0.215 0.000 1.089 209 L CA 1.405 56.303 54.840 0.096 0.000 0.757 209 L CB -0.184 41.722 42.059 -0.254 0.000 0.899 209 L HN 0.340 nan 8.230 nan 0.000 0.434 210 S N -1.996 113.768 115.700 0.106 0.000 2.447 210 S HA -0.203 4.262 4.470 -0.009 0.000 0.233 210 S C 1.829 176.485 174.600 0.093 0.000 1.006 210 S CA 0.632 58.879 58.200 0.078 0.000 0.957 210 S CB -0.429 62.811 63.200 0.067 0.000 0.773 210 S HN 0.536 nan 8.310 nan 0.000 0.507 211 H N -1.138 117.873 119.070 -0.099 0.000 2.457 211 H HA -0.076 4.475 4.556 -0.009 0.000 0.294 211 H C 1.016 176.005 175.328 -0.566 0.000 1.064 211 H CA 1.300 57.120 56.048 -0.380 0.000 1.330 211 H CB 0.132 29.530 29.762 -0.608 0.000 1.395 211 H HN 0.487 nan 8.280 nan 0.000 0.541 212 Y N -1.645 118.593 120.300 -0.103 0.000 2.444 212 Y HA 0.202 4.746 4.550 -0.009 0.000 0.252 212 Y C -0.402 175.091 175.900 -0.678 0.000 1.091 212 Y CA -0.339 57.490 58.100 -0.452 0.000 1.276 212 Y CB 0.635 38.761 38.460 -0.555 0.000 1.170 212 Y HN -0.030 nan 8.280 nan 0.000 0.517 213 F N -0.770 119.190 119.950 0.017 0.000 2.563 213 F HA 0.319 4.841 4.527 -0.009 0.000 0.316 213 F C 1.136 176.926 175.800 -0.017 0.000 1.076 213 F CA -1.012 56.975 58.000 -0.022 0.000 0.921 213 F CB 1.752 40.708 39.000 -0.073 0.000 1.209 213 F HN -0.242 nan 8.300 nan 0.000 0.462 214 S N -1.171 114.638 115.700 0.182 0.000 2.528 214 S HA 0.082 4.547 4.470 -0.009 0.000 0.219 214 S C -0.134 174.542 174.600 0.126 0.000 0.985 214 S CA 0.297 58.567 58.200 0.118 0.000 0.914 214 S CB -0.210 63.043 63.200 0.089 0.000 0.776 214 S HN 0.649 nan 8.310 nan 0.000 0.526 215 D N 0.366 120.854 120.400 0.146 0.000 2.575 215 D HA 0.535 5.169 4.640 -0.009 0.000 0.250 215 D C -1.612 174.746 176.300 0.096 0.000 1.279 215 D CA -0.396 53.688 54.000 0.140 0.000 0.925 215 D CB 2.009 42.920 40.800 0.185 0.000 1.261 215 D HN 0.023 nan 8.370 nan 0.000 0.567 216 V N 3.164 123.089 119.914 0.018 0.000 2.577 216 V HA 0.976 5.091 4.120 -0.009 0.000 0.303 216 V C 0.650 176.674 176.094 -0.117 0.000 1.042 216 V CA -0.301 61.906 62.300 -0.156 0.000 0.872 216 V CB 1.380 32.941 31.823 -0.436 0.000 0.998 216 V HN 0.675 nan 8.190 nan 0.000 0.423 217 G N 3.010 111.768 108.800 -0.069 0.000 2.706 217 G HA2 0.808 4.762 3.960 -0.009 0.000 0.307 217 G HA3 0.808 4.762 3.960 -0.009 0.000 0.307 217 G C -2.005 172.691 174.900 -0.340 0.000 1.307 217 G CA -0.495 44.591 45.100 -0.022 0.000 0.790 217 G HN 0.348 nan 8.290 nan 0.000 0.503 218 F N -0.324 119.777 119.950 0.252 0.000 2.599 218 F HA 0.672 5.194 4.527 -0.009 0.000 0.311 218 F C -0.338 175.535 175.800 0.122 0.000 1.076 218 F CA -0.764 57.348 58.000 0.185 0.000 0.937 218 F CB 2.332 41.383 39.000 0.085 0.000 1.282 218 F HN 0.700 nan 8.300 nan 0.000 0.460 219 Y N -0.125 120.210 120.300 0.059 0.000 2.686 219 Y HA 0.903 5.448 4.550 -0.009 0.000 0.330 219 Y C -1.296 174.642 175.900 0.063 0.000 1.082 219 Y CA -1.407 56.534 58.100 -0.265 0.000 1.158 219 Y CB 1.119 38.974 38.460 -1.010 0.000 1.333 219 Y HN 0.598 nan 8.280 nan 0.000 0.519 220 Q N 1.004 120.881 119.800 0.127 0.000 2.511 220 Q HA 0.920 5.254 4.340 -0.009 0.000 0.289 220 Q C -1.924 174.213 176.000 0.229 0.000 1.021 220 Q CA -0.844 55.050 55.803 0.151 0.000 0.785 220 Q CB 2.190 30.952 28.738 0.039 0.000 1.472 220 Q HN 1.301 nan 8.270 nan 0.000 0.411 221 A N 0.240 123.214 122.820 0.258 0.000 2.605 221 A HA 0.893 5.207 4.320 -0.009 0.000 0.294 221 A C -1.647 176.011 177.584 0.124 0.000 1.062 221 A CA -0.447 51.715 52.037 0.207 0.000 0.682 221 A CB 1.521 20.634 19.000 0.188 0.000 1.278 221 A HN 1.356 nan 8.150 nan 0.000 0.410 222 A N 1.335 124.195 122.820 0.066 0.000 2.277 222 A HA 0.668 4.983 4.320 -0.009 0.000 0.318 222 A C -0.874 176.691 177.584 -0.031 0.000 1.339 222 A CA -0.233 51.826 52.037 0.036 0.000 0.875 222 A CB -0.328 18.703 19.000 0.052 0.000 1.158 222 A HN 0.700 nan 8.150 nan 0.000 0.514 223 I N 4.908 125.469 120.570 -0.014 0.000 2.304 223 I HA 0.323 4.487 4.170 -0.009 0.000 0.291 223 I C -1.564 174.496 176.117 -0.095 0.000 1.018 223 I CA -1.750 59.487 61.300 -0.105 0.000 1.260 223 I CB 1.607 39.545 38.000 -0.104 0.000 1.390 223 I HN 0.415 nan 8.210 nan 0.000 0.475 224 P HA -0.163 nan 4.420 nan 0.000 0.216 224 P C 1.171 178.438 177.300 -0.055 0.000 1.154 224 P CA 1.533 64.634 63.100 0.002 0.000 0.865 224 P CB 0.134 31.912 31.700 0.129 0.000 0.789 225 T N -2.972 111.448 114.554 -0.223 0.000 3.100 225 T HA 0.021 4.366 4.350 -0.009 0.000 0.253 225 T C -0.039 174.591 174.700 -0.118 0.000 1.118 225 T CA 0.426 62.360 62.100 -0.277 0.000 1.058 225 T CB -0.377 68.199 68.868 -0.487 0.000 0.953 225 T HN -0.035 nan 8.240 nan 0.000 0.515 226 Y N 1.710 122.017 120.300 0.011 0.000 2.518 226 Y HA 0.407 4.952 4.550 -0.009 0.000 0.344 226 Y C 0.007 175.977 175.900 0.117 0.000 0.982 226 Y CA -2.887 55.247 58.100 0.055 0.000 1.234 226 Y CB -0.703 37.755 38.460 -0.004 0.000 1.114 226 Y HN 0.151 nan 8.280 nan 0.000 0.515 227 Y N 1.887 122.327 120.300 0.234 0.000 2.497 227 Y HA 0.413 4.958 4.550 -0.009 0.000 0.334 227 Y C 1.082 177.103 175.900 0.202 0.000 1.199 227 Y CA 0.937 59.153 58.100 0.192 0.000 1.425 227 Y CB 0.759 39.365 38.460 0.242 0.000 1.291 227 Y HN 0.803 nan 8.280 nan 0.000 0.562 228 G N 2.605 111.080 108.800 -0.541 0.000 2.186 228 G HA2 0.318 4.273 3.960 -0.009 0.000 0.130 228 G HA3 0.318 4.273 3.960 -0.009 0.000 0.130 228 G C 0.426 175.180 174.900 -0.242 0.000 1.031 228 G CA 0.122 44.969 45.100 -0.422 0.000 0.697 228 G HN 1.932 nan 8.290 nan 0.000 0.494 229 G N -0.232 108.421 108.800 -0.245 0.000 2.498 229 G HA2 0.041 3.995 3.960 -0.009 0.000 0.245 229 G HA3 0.041 3.995 3.960 -0.009 0.000 0.245 229 G C 0.581 175.468 174.900 -0.023 0.000 1.204 229 G CA 0.255 45.277 45.100 -0.129 0.000 0.933 229 G HN 2.007 nan 8.290 nan 0.000 0.574 230 I N -0.622 119.960 120.570 0.021 0.000 2.720 230 I HA 0.698 4.862 4.170 -0.009 0.000 0.287 230 I C 0.538 176.653 176.117 -0.004 0.000 1.090 230 I CA -0.496 60.821 61.300 0.027 0.000 1.384 230 I CB 1.182 39.203 38.000 0.036 0.000 1.420 230 I HN 0.957 nan 8.210 nan 0.000 0.575 231 M N 5.001 124.565 119.600 -0.060 0.000 2.598 231 M HA 0.532 5.006 4.480 -0.009 0.000 0.317 231 M C -1.087 174.969 176.300 -0.406 0.000 1.201 231 M CA -0.108 55.061 55.300 -0.219 0.000 0.971 231 M CB 2.063 34.528 32.600 -0.225 0.000 1.657 231 M HN 0.755 nan 8.290 nan 0.000 0.470 232 T N 2.972 117.199 114.554 -0.545 0.000 2.841 232 T HA 0.630 4.974 4.350 -0.009 0.000 0.283 232 T C -1.380 172.934 174.700 -0.644 0.000 1.000 232 T CA -0.259 61.569 62.100 -0.454 0.000 0.977 232 T CB 0.728 69.409 68.868 -0.313 0.000 0.979 232 T HN 0.446 nan 8.240 nan 0.000 0.446 233 F N 1.737 121.567 119.950 -0.201 0.000 2.449 233 F HA 0.640 5.162 4.527 -0.008 0.000 0.342 233 F C 0.683 176.467 175.800 -0.027 0.000 1.127 233 F CA -1.117 56.690 58.000 -0.321 0.000 0.975 233 F CB 1.115 39.455 39.000 -1.099 0.000 1.146 233 F HN 0.684 nan 8.300 nan 0.000 0.444 234 A N 4.170 127.118 122.820 0.215 0.000 2.445 234 A HA 0.294 4.608 4.320 -0.009 0.000 0.242 234 A C -1.074 176.571 177.584 0.103 0.000 1.075 234 A CA -0.290 51.756 52.037 0.014 0.000 0.777 234 A CB 0.403 19.432 19.000 0.048 0.000 1.013 234 A HN 0.884 nan 8.150 nan 0.000 0.493 235 W N 1.657 122.825 121.300 -0.220 0.000 2.715 235 W HA 0.584 5.238 4.660 -0.010 0.000 0.331 235 W C -1.155 175.236 176.519 -0.214 0.000 1.031 235 W CA -0.423 56.876 57.345 -0.077 0.000 1.237 235 W CB 1.683 31.209 29.460 0.109 0.000 1.378 235 W HN 0.988 nan 8.180 nan 0.000 0.454 236 A N 4.026 126.528 122.820 -0.530 0.000 2.427 236 A HA 0.751 5.065 4.320 -0.009 0.000 0.298 236 A C -1.125 175.945 177.584 -0.856 0.000 1.036 236 A CA -0.418 51.181 52.037 -0.731 0.000 0.701 236 A CB 2.176 20.471 19.000 -1.176 0.000 1.250 236 A HN 0.487 nan 8.150 nan 0.000 0.412 237 T N 0.054 114.356 114.554 -0.419 0.000 2.893 237 T HA 0.385 4.729 4.350 -0.009 0.000 0.337 237 T C -0.977 173.829 174.700 0.177 0.000 1.587 237 T CA -0.274 61.774 62.100 -0.086 0.000 1.066 237 T CB 1.399 70.156 68.868 -0.186 0.000 1.414 237 T HN 0.405 nan 8.240 nan 0.000 0.488 238 D N 1.470 121.999 120.400 0.215 0.000 2.348 238 D HA 0.139 4.773 4.640 -0.009 0.000 0.211 238 D C 0.441 176.808 176.300 0.110 0.000 0.998 238 D CA 0.346 54.440 54.000 0.157 0.000 0.873 238 D CB 0.188 41.059 40.800 0.118 0.000 0.925 238 D HN 0.393 nan 8.370 nan 0.000 0.524 239 N N 1.524 120.284 118.700 0.100 0.000 2.521 239 N HA -0.031 4.703 4.740 -0.009 0.000 0.236 239 N C 0.226 175.812 175.510 0.127 0.000 1.067 239 N CA -0.158 52.946 53.050 0.089 0.000 0.939 239 N CB 0.620 39.142 38.487 0.059 0.000 1.201 239 N HN -0.071 nan 8.380 nan 0.000 0.511 240 D N 2.043 122.520 120.400 0.129 0.000 2.363 240 D HA -0.029 4.605 4.640 -0.009 0.000 0.226 240 D C 1.059 177.483 176.300 0.207 0.000 1.020 240 D CA 0.155 54.257 54.000 0.170 0.000 0.892 240 D CB 0.047 40.932 40.800 0.142 0.000 0.900 240 D HN 0.374 nan 8.370 nan 0.000 0.531 241 A N 0.564 123.476 122.820 0.154 0.000 1.975 241 A HA 0.114 4.429 4.320 -0.009 0.000 0.215 241 A C 2.354 180.010 177.584 0.121 0.000 1.170 241 A CA 0.160 52.284 52.037 0.146 0.000 0.656 241 A CB -0.593 18.457 19.000 0.083 0.000 0.821 241 A HN 0.262 nan 8.150 nan 0.000 0.449 242 L N -0.106 121.200 121.223 0.138 0.000 2.127 242 L HA -0.187 4.148 4.340 -0.009 0.000 0.211 242 L C 2.451 179.344 176.870 0.038 0.000 1.089 242 L CA 1.784 56.726 54.840 0.169 0.000 0.757 242 L CB -0.370 41.882 42.059 0.322 0.000 0.899 242 L HN 0.617 nan 8.230 nan 0.000 0.434 243 R N -1.592 118.766 120.500 -0.238 0.000 2.466 243 R HA 0.057 4.392 4.340 -0.009 0.000 0.279 243 R C 0.302 175.959 176.300 -1.071 0.000 0.976 243 R CA -0.003 55.499 56.100 -0.998 0.000 1.081 243 R CB -0.015 29.283 30.300 -1.671 0.000 1.215 243 R HN 0.382 nan 8.270 nan 0.000 0.546 244 H N 0.893 119.799 119.070 -0.272 0.000 2.510 244 H HA 0.270 4.821 4.556 -0.009 0.000 0.266 244 H C -0.131 175.120 175.328 -0.129 0.000 1.146 244 H CA -0.459 55.471 56.048 -0.197 0.000 0.993 244 H CB 0.474 30.163 29.762 -0.122 0.000 1.727 244 H HN 0.070 nan 8.280 nan 0.000 0.590 245 L N 2.223 123.405 121.223 -0.068 0.000 2.426 245 L HA 0.062 4.397 4.340 -0.009 0.000 0.271 245 L C 1.125 177.965 176.870 -0.050 0.000 1.169 245 L CA -0.266 54.550 54.840 -0.039 0.000 0.836 245 L CB 0.696 42.728 42.059 -0.046 0.000 1.112 245 L HN 0.232 nan 8.230 nan 0.000 0.465 246 S N 0.275 115.954 115.700 -0.035 0.000 2.573 246 S HA -0.057 4.407 4.470 -0.009 0.000 0.277 246 S C 1.050 175.613 174.600 -0.062 0.000 1.346 246 S CA 0.007 58.185 58.200 -0.037 0.000 1.034 246 S CB 1.292 64.477 63.200 -0.025 0.000 0.879 246 S HN 0.767 nan 8.310 nan 0.000 0.528 247 T N 0.140 114.659 114.554 -0.059 0.000 2.951 247 T HA -0.124 4.221 4.350 -0.009 0.000 0.268 247 T C 1.545 176.200 174.700 -0.076 0.000 1.073 247 T CA 1.632 63.681 62.100 -0.085 0.000 1.134 247 T CB -0.699 68.127 68.868 -0.070 0.000 0.884 247 T HN 0.838 nan 8.240 nan 0.000 0.479 248 E N -0.065 120.107 120.200 -0.047 0.000 2.070 248 E HA -0.184 4.161 4.350 -0.009 0.000 0.197 248 E C 2.128 178.713 176.600 -0.025 0.000 1.004 248 E CA 1.639 58.022 56.400 -0.029 0.000 0.805 248 E CB -0.367 29.322 29.700 -0.018 0.000 0.744 248 E HN 0.539 nan 8.360 nan 0.000 0.451 249 I N 0.897 121.448 120.570 -0.032 0.000 2.252 249 I HA -0.233 3.931 4.170 -0.009 0.000 0.245 249 I C 1.980 178.079 176.117 -0.031 0.000 1.102 249 I CA 0.964 62.251 61.300 -0.023 0.000 1.385 249 I CB -0.184 37.803 38.000 -0.021 0.000 1.064 249 I HN 0.255 nan 8.210 nan 0.000 0.414 250 I N 0.316 120.835 120.570 -0.085 0.000 2.226 250 I HA -0.285 3.879 4.170 -0.009 0.000 0.245 250 I C 2.475 178.590 176.117 -0.003 0.000 1.100 250 I CA 1.472 62.701 61.300 -0.118 0.000 1.374 250 I CB -1.608 36.175 38.000 -0.361 0.000 1.057 250 I HN 0.402 nan 8.210 nan 0.000 0.413 251 Q N 1.359 121.153 119.800 -0.010 0.000 2.124 251 Q HA -0.125 4.209 4.340 -0.009 0.000 0.202 251 Q C 2.237 178.307 176.000 0.118 0.000 0.977 251 Q CA 2.252 58.096 55.803 0.069 0.000 0.850 251 Q CB -0.245 28.509 28.738 0.025 0.000 0.901 251 Q HN 0.449 nan 8.270 nan 0.000 0.429 252 A N 0.568 123.425 122.820 0.061 0.000 1.877 252 A HA -0.189 4.125 4.320 -0.009 0.000 0.216 252 A C 2.105 179.727 177.584 0.063 0.000 1.186 252 A CA 1.580 53.648 52.037 0.052 0.000 0.620 252 A CB -0.496 18.523 19.000 0.031 0.000 0.822 252 A HN 0.433 nan 8.150 nan 0.000 0.443 253 R N -2.094 118.451 120.500 0.074 0.000 2.096 253 R HA -0.092 4.243 4.340 -0.009 0.000 0.235 253 R C 1.970 178.339 176.300 0.114 0.000 1.127 253 R CA 1.473 57.621 56.100 0.079 0.000 0.968 253 R CB -0.491 29.853 30.300 0.073 0.000 0.861 253 R HN 0.558 nan 8.270 nan 0.000 0.440 254 F N 1.962 121.915 119.950 0.004 0.000 2.216 254 F HA -0.147 4.375 4.527 -0.007 0.000 0.300 254 F C 2.472 178.260 175.800 -0.021 0.000 1.085 254 F CA 1.261 59.264 58.000 0.005 0.000 1.326 254 F CB -0.425 38.612 39.000 0.062 0.000 1.027 254 F HN -0.068 nan 8.300 nan 0.000 0.497 255 L N -0.300 120.917 121.223 -0.010 0.000 2.083 255 L HA 0.386 4.720 4.340 -0.009 0.000 0.209 255 L C 1.332 178.103 176.870 -0.165 0.000 1.083 255 L CA 1.659 56.439 54.840 -0.101 0.000 0.752 255 L CB -1.853 40.196 42.059 -0.017 0.000 0.899 255 L HN 0.385 nan 8.230 nan 0.000 0.433 256 A N -2.147 120.601 122.820 -0.120 0.000 2.549 256 A HA 0.794 5.108 4.320 -0.009 0.000 0.297 256 A C 0.266 177.794 177.584 -0.093 0.000 1.061 256 A CA 0.109 52.066 52.037 -0.133 0.000 0.690 256 A CB 0.071 19.020 19.000 -0.084 0.000 1.287 256 A HN 1.810 nan 8.150 nan 0.000 0.402 257 S N 0.124 115.758 115.700 -0.111 0.000 2.560 257 S HA 0.465 4.930 4.470 -0.009 0.000 0.284 257 S C 0.807 175.229 174.600 -0.297 0.000 1.327 257 S CA 0.235 58.329 58.200 -0.178 0.000 1.055 257 S CB 0.159 63.245 63.200 -0.190 0.000 0.868 257 S HN 1.977 nan 8.310 nan 0.000 0.506 258 G N 2.850 111.479 108.800 -0.284 0.000 3.209 258 G HA2 0.487 4.442 3.960 -0.009 0.000 0.274 258 G HA3 0.487 4.442 3.960 -0.009 0.000 0.274 258 G C -0.007 174.659 174.900 -0.390 0.000 0.850 258 G CA -0.388 44.498 45.100 -0.357 0.000 1.907 258 G HN 0.624 nan 8.290 nan 0.000 0.591 259 L N 0.703 121.601 121.223 -0.541 0.000 2.439 259 L HA 0.341 4.676 4.340 -0.009 0.000 0.269 259 L C 0.577 177.252 176.870 -0.325 0.000 1.179 259 L CA -0.308 54.284 54.840 -0.414 0.000 0.828 259 L CB 0.990 42.777 42.059 -0.454 0.000 1.106 259 L HN 0.132 nan 8.230 nan 0.000 0.467 260 K N 2.065 122.382 120.400 -0.139 0.000 2.527 260 K HA 0.387 4.702 4.320 -0.009 0.000 0.240 260 K C -1.184 175.452 176.600 0.059 0.000 0.989 260 K CA -0.272 56.001 56.287 -0.023 0.000 0.985 260 K CB 0.474 32.950 32.500 -0.040 0.000 1.221 260 K HN 0.573 nan 8.250 nan 0.000 0.458 261 C N 2.061 121.473 119.300 0.186 0.000 2.352 261 C HA 0.505 4.960 4.460 -0.009 0.000 0.387 261 C C 1.461 176.580 174.990 0.216 0.000 1.294 261 C CA -0.746 58.416 59.018 0.240 0.000 2.137 261 C CB 0.998 28.970 27.740 0.387 0.000 2.146 261 C HN 0.836 nan 8.230 nan 0.000 0.559 262 R N -1.677 118.992 120.500 0.282 0.000 2.419 262 R HA 0.124 4.459 4.340 -0.009 0.000 0.235 262 R C 0.533 177.143 176.300 0.517 0.000 0.899 262 R CA 0.338 56.579 56.100 0.235 0.000 1.048 262 R CB 0.373 30.596 30.300 -0.129 0.000 1.182 262 R HN 0.852 nan 8.270 nan 0.000 0.544 263 Y N -0.669 119.909 120.300 0.463 0.000 2.769 263 Y HA 0.161 4.705 4.550 -0.010 0.000 0.266 263 Y C 0.138 176.166 175.900 0.213 0.000 1.091 263 Y CA -0.519 57.775 58.100 0.323 0.000 1.272 263 Y CB 0.307 38.899 38.460 0.220 0.000 1.469 263 Y HN -0.132 nan 8.280 nan 0.000 0.475 264 Y N 3.895 124.397 120.300 0.337 0.000 2.702 264 Y HA 0.220 4.764 4.550 -0.010 0.000 0.336 264 Y C -0.441 175.446 175.900 -0.023 0.000 1.235 264 Y CA 0.627 58.830 58.100 0.173 0.000 1.492 264 Y CB 0.134 38.741 38.460 0.246 0.000 1.308 264 Y HN 0.473 nan 8.280 nan 0.000 0.589 265 N N 3.543 121.778 118.700 -0.775 0.000 3.046 265 N HA 0.358 5.092 4.740 -0.009 0.000 0.243 265 N C -2.943 171.962 175.510 -1.010 0.000 1.452 265 N CA -1.702 50.849 53.050 -0.830 0.000 0.882 265 N CB 1.518 39.776 38.487 -0.382 0.000 1.425 265 N HN 0.134 nan 8.380 nan 0.000 0.517 266 P HA -0.038 nan 4.420 nan 0.000 0.218 266 P C 1.052 178.176 177.300 -0.294 0.000 1.149 266 P CA 2.172 64.987 63.100 -0.476 0.000 0.817 266 P CB -0.050 31.463 31.700 -0.311 0.000 0.785 267 A N -0.176 122.494 122.820 -0.250 0.000 1.908 267 A HA -0.200 4.114 4.320 -0.009 0.000 0.218 267 A C 2.157 179.649 177.584 -0.154 0.000 1.181 267 A CA 1.503 53.444 52.037 -0.160 0.000 0.627 267 A CB -1.569 17.350 19.000 -0.134 0.000 0.818 267 A HN 0.052 nan 8.150 nan 0.000 0.445 268 I N -0.783 119.640 120.570 -0.245 0.000 2.315 268 I HA -0.218 3.946 4.170 -0.009 0.000 0.248 268 I C 2.287 178.321 176.117 -0.138 0.000 1.117 268 I CA 2.076 63.255 61.300 -0.201 0.000 1.404 268 I CB -1.472 36.364 38.000 -0.273 0.000 1.071 268 I HN 0.671 nan 8.210 nan 0.000 0.419 269 H N 0.745 119.600 119.070 -0.360 0.000 2.267 269 H HA -0.173 4.378 4.556 -0.009 0.000 0.297 269 H C 2.287 177.597 175.328 -0.030 0.000 1.080 269 H CA 2.630 58.552 56.048 -0.211 0.000 1.278 269 H CB 0.131 29.757 29.762 -0.227 0.000 1.365 269 H HN 0.117 nan 8.280 nan 0.000 0.489 270 T N 0.225 114.929 114.554 0.250 0.000 2.684 270 T HA -0.206 4.138 4.350 -0.009 0.000 0.267 270 T C 2.129 176.930 174.700 0.169 0.000 1.036 270 T CA 1.436 63.667 62.100 0.218 0.000 1.148 270 T CB -0.666 68.240 68.868 0.064 0.000 0.863 270 T HN 0.585 nan 8.240 nan 0.000 0.436 271 A N 1.130 123.989 122.820 0.066 0.000 2.014 271 A HA 0.295 4.610 4.320 -0.009 0.000 0.218 271 A C 2.620 180.230 177.584 0.043 0.000 1.163 271 A CA 1.538 53.602 52.037 0.045 0.000 0.652 271 A CB -0.945 18.058 19.000 0.004 0.000 0.808 271 A HN 0.497 nan 8.150 nan 0.000 0.449 272 A N -0.875 121.941 122.820 -0.006 0.000 1.997 272 A HA -0.146 4.169 4.320 -0.009 0.000 0.221 272 A C 1.730 179.227 177.584 -0.145 0.000 1.172 272 A CA 1.662 53.649 52.037 -0.083 0.000 0.645 272 A CB -0.793 18.083 19.000 -0.207 0.000 0.813 272 A HN 0.520 nan 8.150 nan 0.000 0.454 273 F N -0.184 119.748 119.950 -0.030 0.000 2.780 273 F HA 0.331 4.852 4.527 -0.009 0.000 0.299 273 F C 1.501 177.294 175.800 -0.012 0.000 1.146 273 F CA 0.176 58.147 58.000 -0.048 0.000 1.428 273 F CB -0.049 38.836 39.000 -0.190 0.000 1.115 273 F HN 0.185 nan 8.300 nan 0.000 0.583 274 A N 1.766 124.661 122.820 0.125 0.000 2.404 274 A HA 0.503 4.818 4.320 -0.009 0.000 0.273 274 A C -0.252 177.356 177.584 0.040 0.000 1.144 274 A CA -0.186 51.897 52.037 0.075 0.000 0.806 274 A CB -0.200 18.832 19.000 0.053 0.000 1.080 274 A HN 0.249 nan 8.150 nan 0.000 0.509 275 L N 4.533 125.769 121.223 0.022 0.000 2.325 275 L HA 0.449 4.783 4.340 -0.009 0.000 0.278 275 L C -1.909 174.906 176.870 -0.092 0.000 1.023 275 L CA -2.137 52.678 54.840 -0.041 0.000 0.811 275 L CB 1.781 43.817 42.059 -0.039 0.000 1.249 275 L HN 0.519 nan 8.230 nan 0.000 0.431 276 P HA 0.009 nan 4.420 nan 0.000 0.270 276 P C -0.078 177.074 177.300 -0.247 0.000 1.223 276 P CA -0.306 62.687 63.100 -0.178 0.000 0.785 276 P CB 0.931 32.502 31.700 -0.216 0.000 0.923 277 Q N 1.756 121.501 119.800 -0.092 0.000 2.084 277 Q HA -0.207 4.128 4.340 -0.009 0.000 0.202 277 Q C 2.113 178.082 176.000 -0.052 0.000 0.978 277 Q CA 2.014 57.790 55.803 -0.044 0.000 0.844 277 Q CB -1.285 27.471 28.738 0.030 0.000 0.898 277 Q HN 0.652 nan 8.270 nan 0.000 0.426 278 Y N -1.144 119.153 120.300 -0.004 0.000 2.207 278 Y HA -0.169 4.376 4.550 -0.009 0.000 0.287 278 Y C 1.835 177.711 175.900 -0.039 0.000 1.156 278 Y CA 1.085 59.170 58.100 -0.025 0.000 1.182 278 Y CB -0.878 37.561 38.460 -0.035 0.000 0.979 278 Y HN 0.173 nan 8.280 nan 0.000 0.521 279 L N 1.045 121.860 121.223 -0.680 0.000 2.017 279 L HA -0.183 4.152 4.340 -0.009 0.000 0.208 279 L C 2.369 179.126 176.870 -0.190 0.000 1.073 279 L CA 1.848 56.431 54.840 -0.429 0.000 0.745 279 L CB -0.925 40.804 42.059 -0.551 0.000 0.894 279 L HN 0.372 nan 8.230 nan 0.000 0.432 280 Q N -0.814 118.891 119.800 -0.158 0.000 2.079 280 Q HA -0.203 4.131 4.340 -0.009 0.000 0.200 280 Q C 1.874 177.852 176.000 -0.038 0.000 0.974 280 Q CA 1.625 57.388 55.803 -0.067 0.000 0.840 280 Q CB -0.161 28.552 28.738 -0.042 0.000 0.898 280 Q HN 0.523 nan 8.270 nan 0.000 0.430 281 D N 0.405 120.790 120.400 -0.025 0.000 2.149 281 D HA -0.139 4.495 4.640 -0.009 0.000 0.198 281 D C 1.713 178.009 176.300 -0.006 0.000 0.990 281 D CA 1.230 55.229 54.000 -0.002 0.000 0.839 281 D CB -0.163 40.649 40.800 0.021 0.000 0.948 281 D HN 0.264 nan 8.370 nan 0.000 0.460 282 A N -0.104 122.710 122.820 -0.010 0.000 1.940 282 A HA -0.071 4.244 4.320 -0.009 0.000 0.219 282 A C 1.276 178.843 177.584 -0.028 0.000 1.176 282 A CA 0.847 52.877 52.037 -0.011 0.000 0.631 282 A CB -0.221 18.772 19.000 -0.012 0.000 0.814 282 A HN 0.263 nan 8.150 nan 0.000 0.446 283 L N 0.000 121.196 121.223 -0.046 0.000 2.949 283 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 283 L CA 0.000 54.799 54.840 -0.069 0.000 0.813 283 L CB 0.000 41.992 42.059 -0.111 0.000 0.961 283 L HN 0.000 nan 8.230 nan 0.000 0.502