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 3d00_1_A DATA FIRST_RESID 2 DATA SEQUENCE TARNILSYSY EEYVEKITAF HGYPAPGVLI GGFXVDLAVK NLPEGILYDA DATA SEQUENCE ICETRTCLPD AVQLLTPCTF GNGWLTVLPX GLFAVSLYDK FTGEGVRVFL DATA SEQUENCE DVEKXGPWQE IRNWFLKLKX XXXXXSERLF KEIREAGPDI LELRNVKLKP DATA SEQUENCE GFLEKKHKGK IVLCPQCREA YPAQDGELCL SCQGGSPYL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.687 174.700 -0.022 0.000 1.109 2 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 2 T CB 0.000 68.837 68.868 -0.051 0.000 0.612 3 A N 3.143 125.965 122.820 0.003 0.000 2.451 3 A HA 0.629 4.948 4.320 -0.000 0.000 0.266 3 A C 0.511 178.119 177.584 0.040 0.000 1.119 3 A CA -0.073 51.981 52.037 0.029 0.000 0.786 3 A CB 0.042 19.060 19.000 0.030 0.000 1.061 3 A HN 0.670 nan 8.150 nan 0.000 0.503 4 R N 3.281 123.829 120.500 0.081 0.000 2.754 4 R HA 0.106 4.446 4.340 -0.000 0.000 0.255 4 R C -1.143 175.274 176.300 0.195 0.000 1.723 4 R CA -0.679 55.511 56.100 0.150 0.000 1.596 4 R CB 0.517 30.901 30.300 0.139 0.000 1.424 4 R HN 0.778 nan 8.270 nan 0.000 0.662 5 N N 1.547 120.323 118.700 0.128 0.000 2.407 5 N HA 0.083 4.823 4.740 -0.000 0.000 0.250 5 N C -0.116 175.410 175.510 0.026 0.000 1.236 5 N CA 0.523 53.627 53.050 0.089 0.000 0.879 5 N CB 0.829 39.350 38.487 0.057 0.000 1.088 5 N HN 0.361 nan 8.380 nan 0.000 0.450 6 I N 3.454 124.003 120.570 -0.036 0.000 2.420 6 I HA 0.167 4.337 4.170 -0.000 0.000 0.282 6 I C 0.793 176.855 176.117 -0.092 0.000 1.019 6 I CA -0.348 60.839 61.300 -0.188 0.000 1.130 6 I CB 0.496 38.174 38.000 -0.536 0.000 1.262 6 I HN 0.489 nan 8.210 nan 0.000 0.454 7 L N 3.429 124.597 121.223 -0.091 0.000 5.176 7 L HA -0.441 3.899 4.340 -0.000 0.000 0.053 7 L C 1.862 178.671 176.870 -0.101 0.000 2.911 7 L CA 1.764 56.555 54.840 -0.082 0.000 1.597 7 L CB -1.272 40.737 42.059 -0.083 0.000 2.854 7 L HN 0.769 nan 8.230 nan 0.000 0.903 8 S N -1.531 114.044 115.700 -0.208 0.000 2.527 8 S HA 0.086 4.555 4.470 -0.000 0.000 0.222 8 S C 0.250 174.715 174.600 -0.225 0.000 0.985 8 S CA -0.036 58.014 58.200 -0.249 0.000 0.921 8 S CB -0.195 62.789 63.200 -0.360 0.000 0.772 8 S HN 0.335 nan 8.310 nan 0.000 0.529 9 Y N 3.298 123.590 120.300 -0.012 0.000 2.320 9 Y HA 0.539 5.088 4.550 -0.000 0.000 0.324 9 Y C 1.134 177.041 175.900 0.012 0.000 1.190 9 Y CA -1.073 57.031 58.100 0.007 0.000 1.215 9 Y CB 0.799 39.282 38.460 0.038 0.000 1.221 9 Y HN 0.215 nan 8.280 nan 0.000 0.486 10 S N 0.905 116.729 115.700 0.206 0.000 2.600 10 S HA -0.001 4.469 4.470 -0.000 0.000 0.265 10 S C 0.783 175.489 174.600 0.176 0.000 1.325 10 S CA -0.567 57.728 58.200 0.157 0.000 1.002 10 S CB 0.310 63.583 63.200 0.121 0.000 0.921 10 S HN 0.728 nan 8.310 nan 0.000 0.554 11 Y N 1.384 121.717 120.300 0.055 0.000 2.224 11 Y HA -0.099 4.450 4.550 -0.000 0.000 0.289 11 Y C 2.103 178.027 175.900 0.039 0.000 1.146 11 Y CA 2.176 60.303 58.100 0.045 0.000 1.182 11 Y CB -0.385 38.102 38.460 0.046 0.000 0.983 11 Y HN 0.820 nan 8.280 nan 0.000 0.524 12 E N -0.059 120.190 120.200 0.081 0.000 2.107 12 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 12 E C 2.020 178.565 176.600 -0.093 0.000 0.982 12 E CA 1.367 57.753 56.400 -0.023 0.000 0.809 12 E CB -0.137 29.582 29.700 0.031 0.000 0.756 12 E HN 0.539 nan 8.360 nan 0.000 0.459 13 E N -0.419 119.761 120.200 -0.034 0.000 2.110 13 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 13 E C 1.661 178.107 176.600 -0.257 0.000 0.988 13 E CA 1.015 57.369 56.400 -0.077 0.000 0.804 13 E CB -0.155 29.598 29.700 0.088 0.000 0.745 13 E HN 0.296 nan 8.360 nan 0.000 0.458 14 Y N 0.761 120.851 120.300 -0.350 0.000 2.200 14 Y HA -0.197 4.353 4.550 -0.000 0.000 0.290 14 Y C 2.047 177.677 175.900 -0.450 0.000 1.137 14 Y CA 0.939 58.755 58.100 -0.475 0.000 1.163 14 Y CB -0.356 37.880 38.460 -0.373 0.000 0.988 14 Y HN -0.180 nan 8.280 nan 0.000 0.518 15 V N 0.955 120.509 119.914 -0.601 0.000 2.282 15 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 15 V C 2.711 178.527 176.094 -0.463 0.000 1.057 15 V CA 2.613 64.553 62.300 -0.599 0.000 1.032 15 V CB -1.694 29.838 31.823 -0.486 0.000 0.645 15 V HN 0.625 nan 8.190 nan 0.000 0.447 16 E N 0.335 120.326 120.200 -0.349 0.000 2.033 16 E HA -0.343 4.007 4.350 -0.000 0.000 0.199 16 E C 2.288 178.723 176.600 -0.275 0.000 1.011 16 E CA 2.286 58.531 56.400 -0.259 0.000 0.815 16 E CB -0.851 nan 29.700 nan 0.000 0.755 16 E HN 0.592 nan 8.360 nan 0.000 0.451 17 K N 0.032 120.213 120.400 -0.365 0.000 2.063 17 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 17 K C 2.470 178.902 176.600 -0.281 0.000 1.048 17 K CA 1.457 57.539 56.287 -0.341 0.000 0.928 17 K CB -1.028 31.167 32.500 -0.509 0.000 0.713 17 K HN 0.818 nan 8.250 nan 0.000 0.442 18 I N -1.094 119.200 120.570 -0.460 0.000 2.500 18 I HA -0.118 4.051 4.170 -0.000 0.000 0.252 18 I C 1.974 178.010 176.117 -0.134 0.000 1.142 18 I CA 1.697 62.803 61.300 -0.324 0.000 1.451 18 I CB -1.043 36.588 38.000 -0.615 0.000 1.093 18 I HN 0.096 nan 8.210 nan 0.000 0.430 19 T N 1.940 116.378 114.554 -0.194 0.000 2.746 19 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 19 T C 2.236 176.918 174.700 -0.030 0.000 1.039 19 T CA 1.710 63.749 62.100 -0.102 0.000 1.142 19 T CB -0.403 68.371 68.868 -0.156 0.000 0.866 19 T HN 0.587 nan 8.240 nan 0.000 0.444 20 A N 0.998 123.795 122.820 -0.038 0.000 1.883 20 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 20 A C 2.027 179.666 177.584 0.091 0.000 1.186 20 A CA 1.548 53.591 52.037 0.011 0.000 0.624 20 A CB -0.830 18.166 19.000 -0.006 0.000 0.822 20 A HN 0.474 nan 8.150 nan 0.000 0.444 21 F N -0.931 118.992 119.950 -0.046 0.000 2.220 21 F HA 0.065 4.592 4.527 -0.000 0.000 0.290 21 F C 2.167 177.989 175.800 0.037 0.000 1.080 21 F CA 1.776 59.772 58.000 -0.007 0.000 1.318 21 F CB -0.487 38.507 39.000 -0.010 0.000 1.063 21 F HN 0.422 nan 8.300 nan 0.000 0.498 22 H N -0.793 118.185 119.070 -0.153 0.000 2.525 22 H HA 0.243 4.799 4.556 -0.000 0.000 0.275 22 H C 1.782 177.048 175.328 -0.104 0.000 0.984 22 H CA 1.228 57.153 56.048 -0.205 0.000 1.264 22 H CB 0.083 29.818 29.762 -0.046 0.000 1.432 22 H HN 0.403 nan 8.280 nan 0.000 0.549 23 G N -1.216 107.575 108.800 -0.015 0.000 2.232 23 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.226 23 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.226 23 G C -0.198 174.786 174.900 0.140 0.000 0.996 23 G CA 0.285 45.383 45.100 -0.003 0.000 0.626 23 G HN 0.529 nan 8.290 nan 0.000 0.509 24 Y N 1.027 121.363 120.300 0.060 0.000 2.558 24 Y HA 0.564 5.114 4.550 -0.000 0.000 0.333 24 Y C -2.636 173.304 175.900 0.067 0.000 1.125 24 Y CA -1.775 56.364 58.100 0.066 0.000 1.039 24 Y CB 2.373 40.898 38.460 0.108 0.000 1.331 24 Y HN -0.030 nan 8.280 nan 0.000 0.456 25 P HA 0.278 nan 4.420 nan 0.000 0.231 25 P C -0.671 176.372 177.300 -0.428 0.000 1.811 25 P CA 0.241 63.023 63.100 -0.530 0.000 1.051 25 P CB -0.232 31.061 31.700 -0.677 0.000 1.951 26 A N 4.497 127.270 122.820 -0.078 0.000 2.477 26 A HA 0.246 4.566 4.320 -0.000 0.000 0.246 26 A C -1.029 176.620 177.584 0.110 0.000 1.078 26 A CA -0.989 51.180 52.037 0.219 0.000 0.770 26 A CB -0.478 18.730 19.000 0.345 0.000 1.011 26 A HN 0.198 nan 8.150 nan 0.000 0.494 27 P HA -0.211 nan 4.420 nan 0.000 0.216 27 P C 1.732 178.893 177.300 -0.231 0.000 1.154 27 P CA 2.224 65.157 63.100 -0.279 0.000 0.865 27 P CB 0.044 31.126 31.700 -1.030 0.000 0.789 28 G N -0.257 108.574 108.800 0.052 0.000 2.440 28 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.218 28 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.218 28 G C 1.579 176.730 174.900 0.419 0.000 1.154 28 G CA 1.402 46.779 45.100 0.462 0.000 0.767 28 G HN 0.358 nan 8.290 nan 0.000 0.552 29 V N -1.172 118.835 119.914 0.156 0.000 2.591 29 V HA 0.129 4.248 4.120 -0.000 0.000 0.249 29 V C 2.686 178.884 176.094 0.173 0.000 1.053 29 V CA 0.974 63.323 62.300 0.081 0.000 1.068 29 V CB -0.527 31.184 31.823 -0.186 0.000 0.689 29 V HN 0.293 nan 8.190 nan 0.000 0.462 30 L N -0.110 121.189 121.223 0.126 0.000 1.994 30 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 30 L C 2.715 179.733 176.870 0.247 0.000 1.071 30 L CA 2.172 57.133 54.840 0.202 0.000 0.745 30 L CB -0.555 41.597 42.059 0.156 0.000 0.892 30 L HN 0.223 nan 8.230 nan 0.000 0.431 31 I N -0.078 120.645 120.570 0.255 0.000 2.208 31 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 31 I C 2.673 178.990 176.117 0.333 0.000 1.097 31 I CA 1.444 62.952 61.300 0.347 0.000 1.363 31 I CB -1.013 37.148 38.000 0.268 0.000 1.051 31 I HN 0.320 nan 8.210 nan 0.000 0.413 32 G N 0.745 109.727 108.800 0.302 0.000 2.505 32 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 32 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 32 G C 1.708 176.642 174.900 0.056 0.000 1.145 32 G CA 1.029 46.224 45.100 0.157 0.000 0.761 32 G HN 0.520 nan 8.290 nan 0.000 0.571 33 G N 0.296 109.077 108.800 -0.031 0.000 2.440 33 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.218 33 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.218 33 G C 0.735 175.417 174.900 -0.365 0.000 1.154 33 G CA 0.252 45.084 45.100 -0.447 0.000 0.767 33 G HN 0.293 nan 8.290 nan 0.000 0.552 37 D N 0.760 121.118 120.400 -0.070 0.000 2.104 37 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 37 D C 1.987 178.267 176.300 -0.033 0.000 0.994 37 D CA 2.168 56.133 54.000 -0.058 0.000 0.830 37 D CB 0.138 40.901 40.800 -0.063 0.000 0.959 37 D HN 0.313 nan 8.370 nan 0.000 0.452 38 L N 0.359 121.578 121.223 -0.008 0.000 2.046 38 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 38 L C 2.154 178.998 176.870 -0.044 0.000 1.077 38 L CA 2.047 56.877 54.840 -0.016 0.000 0.747 38 L CB -1.039 41.015 42.059 -0.009 0.000 0.896 38 L HN 0.136 nan 8.230 nan 0.000 0.432 39 A N -1.005 121.782 122.820 -0.056 0.000 1.865 39 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 39 A C 2.269 179.767 177.584 -0.145 0.000 1.191 39 A CA 2.227 54.212 52.037 -0.086 0.000 0.623 39 A CB -1.233 17.714 19.000 -0.088 0.000 0.826 39 A HN 0.288 nan 8.150 nan 0.000 0.444 40 V N 0.262 120.073 119.914 -0.173 0.000 2.392 40 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 40 V C 2.356 178.380 176.094 -0.117 0.000 1.059 40 V CA 2.291 64.464 62.300 -0.211 0.000 1.051 40 V CB -0.663 31.072 31.823 -0.146 0.000 0.658 40 V HN 0.523 nan 8.190 nan 0.000 0.455 41 K N 0.052 120.406 120.400 -0.075 0.000 2.442 41 K HA -0.063 4.257 4.320 -0.000 0.000 0.198 41 K C 1.145 177.719 176.600 -0.043 0.000 1.042 41 K CA 0.748 57.007 56.287 -0.047 0.000 0.958 41 K CB -0.111 32.370 32.500 -0.032 0.000 0.766 41 K HN 0.479 nan 8.250 nan 0.000 0.474 42 N N 0.380 119.046 118.700 -0.055 0.000 2.234 42 N HA 0.121 4.861 4.740 -0.000 0.000 0.227 42 N C -0.486 174.997 175.510 -0.044 0.000 1.151 42 N CA 0.070 53.095 53.050 -0.041 0.000 0.865 42 N CB 0.809 39.275 38.487 -0.035 0.000 1.066 42 N HN 0.048 nan 8.380 nan 0.000 0.515 43 L N 1.546 122.731 121.223 -0.063 0.000 2.344 43 L HA 0.479 4.818 4.340 -0.000 0.000 0.272 43 L C -1.967 174.892 176.870 -0.018 0.000 1.035 43 L CA -1.733 53.078 54.840 -0.049 0.000 0.807 43 L CB 0.791 42.790 42.059 -0.100 0.000 1.237 43 L HN -0.217 nan 8.230 nan 0.000 0.442 44 P HA -0.061 nan 4.420 nan 0.000 0.265 44 P C -0.504 176.805 177.300 0.014 0.000 1.187 44 P CA -0.029 63.075 63.100 0.008 0.000 0.766 44 P CB 0.381 32.089 31.700 0.015 0.000 0.820 45 E N 1.568 121.773 120.200 0.008 0.000 2.417 45 E HA 0.181 4.530 4.350 -0.000 0.000 0.261 45 E C 1.038 177.648 176.600 0.016 0.000 1.000 45 E CA 0.750 57.157 56.400 0.010 0.000 0.919 45 E CB -0.407 29.294 29.700 0.002 0.000 0.955 45 E HN 0.774 nan 8.360 nan 0.000 0.455 46 G N 4.039 112.856 108.800 0.029 0.000 2.159 46 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.256 46 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.256 46 G C 0.409 175.329 174.900 0.032 0.000 0.977 46 G CA 0.411 45.526 45.100 0.025 0.000 0.652 46 G HN 0.696 nan 8.290 nan 0.000 0.531 47 I N -1.855 118.752 120.570 0.062 0.000 2.764 47 I HA 0.793 4.963 4.170 -0.000 0.000 0.294 47 I C 0.773 176.938 176.117 0.081 0.000 1.045 47 I CA -0.632 60.711 61.300 0.073 0.000 1.340 47 I CB 0.886 38.939 38.000 0.088 0.000 1.436 47 I HN 0.552 nan 8.210 nan 0.000 0.567 48 L N 5.830 127.078 121.223 0.042 0.000 2.260 48 L HA 0.627 4.966 4.340 -0.000 0.000 0.289 48 L C -0.590 176.202 176.870 -0.129 0.000 1.057 48 L CA -0.647 54.121 54.840 -0.121 0.000 0.811 48 L CB -0.173 41.811 42.059 -0.125 0.000 1.184 48 L HN 0.777 nan 8.230 nan 0.000 0.429 49 Y N 0.383 120.536 120.300 -0.245 0.000 2.485 49 Y HA 0.885 5.435 4.550 -0.000 0.000 0.345 49 Y C -0.569 175.073 175.900 -0.430 0.000 0.998 49 Y CA -2.201 55.717 58.100 -0.303 0.000 1.059 49 Y CB 1.032 39.380 38.460 -0.187 0.000 1.234 49 Y HN 0.603 nan 8.280 nan 0.000 0.461 50 D N 1.240 121.332 120.400 -0.515 0.000 2.387 50 D HA 0.737 5.376 4.640 -0.000 0.000 0.255 50 D C -0.913 175.179 176.300 -0.347 0.000 1.081 50 D CA -0.299 53.389 54.000 -0.521 0.000 0.994 50 D CB 1.772 42.158 40.800 -0.690 0.000 1.127 50 D HN 0.908 nan 8.370 nan 0.000 0.513 51 A N 0.403 123.206 122.820 -0.028 0.000 2.401 51 A HA 0.762 5.082 4.320 -0.000 0.000 0.310 51 A C -1.025 176.711 177.584 0.252 0.000 1.075 51 A CA -0.526 51.597 52.037 0.145 0.000 0.746 51 A CB 0.878 19.985 19.000 0.179 0.000 1.277 51 A HN 0.468 nan 8.150 nan 0.000 0.425 52 I N 0.843 121.564 120.570 0.251 0.000 2.499 52 I HA 0.337 4.506 4.170 -0.000 0.000 0.288 52 I C -0.827 175.366 176.117 0.127 0.000 1.048 52 I CA -0.213 61.204 61.300 0.195 0.000 1.062 52 I CB 1.910 39.984 38.000 0.123 0.000 1.238 52 I HN 0.615 nan 8.210 nan 0.000 0.426 53 C N 4.547 123.924 119.300 0.128 0.000 2.341 53 C HA 0.289 4.749 4.460 -0.000 0.000 0.338 53 C C 1.309 176.352 174.990 0.088 0.000 1.257 53 C CA -0.487 58.585 59.018 0.089 0.000 1.883 53 C CB 0.814 28.616 27.740 0.103 0.000 2.334 53 C HN 0.779 nan 8.230 nan 0.000 0.524 54 E N 0.398 120.633 120.200 0.059 0.000 2.463 54 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 54 E C 0.434 177.085 176.600 0.086 0.000 1.041 54 E CA 0.209 56.648 56.400 0.064 0.000 0.879 54 E CB 0.572 30.296 29.700 0.040 0.000 0.997 54 E HN 0.664 nan 8.360 nan 0.000 0.478 55 T N -0.068 114.543 114.554 0.096 0.000 2.903 55 T HA 0.231 4.581 4.350 -0.000 0.000 0.299 55 T C 0.400 175.178 174.700 0.130 0.000 1.093 55 T CA -0.808 61.367 62.100 0.126 0.000 1.002 55 T CB 1.448 70.431 68.868 0.191 0.000 1.127 55 T HN 0.139 nan 8.240 nan 0.000 0.488 56 R N 1.330 121.906 120.500 0.128 0.000 2.275 56 R HA 0.163 4.502 4.340 -0.000 0.000 0.199 56 R C 0.080 176.467 176.300 0.145 0.000 0.989 56 R CA 0.164 56.336 56.100 0.120 0.000 1.016 56 R CB -0.434 29.915 30.300 0.082 0.000 0.918 56 R HN 0.446 nan 8.270 nan 0.000 0.473 57 T N 1.066 115.732 114.554 0.187 0.000 2.737 57 T HA 0.220 4.570 4.350 -0.000 0.000 0.296 57 T C 0.540 175.431 174.700 0.319 0.000 0.922 57 T CA -0.131 62.115 62.100 0.244 0.000 1.079 57 T CB 1.121 70.140 68.868 0.251 0.000 0.892 57 T HN 0.438 nan 8.240 nan 0.000 0.514 58 C N 2.225 121.713 119.300 0.313 0.000 5.885 58 C HA -0.207 4.253 4.460 -0.000 0.000 0.328 58 C C 2.168 177.275 174.990 0.196 0.000 2.432 58 C CA 0.659 59.839 59.018 0.270 0.000 2.196 58 C CB -1.861 26.090 27.740 0.352 0.000 3.235 58 C HN 0.790 nan 8.230 nan 0.000 0.261 59 L N 2.240 123.570 121.223 0.179 0.000 2.079 59 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 59 L C -0.319 176.612 176.870 0.101 0.000 1.081 59 L CA 2.958 57.823 54.840 0.041 0.000 0.752 59 L CB -1.796 40.151 42.059 -0.188 0.000 0.896 59 L HN 0.324 nan 8.230 nan 0.000 0.433 60 P HA -0.138 nan 4.420 nan 0.000 0.216 60 P C 0.984 178.425 177.300 0.236 0.000 1.150 60 P CA 1.451 64.667 63.100 0.192 0.000 0.843 60 P CB -0.002 31.822 31.700 0.207 0.000 0.787 61 D N -1.110 119.450 120.400 0.267 0.000 2.219 61 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 61 D C 1.972 178.447 176.300 0.292 0.000 0.970 61 D CA 1.169 55.400 54.000 0.384 0.000 0.851 61 D CB -0.671 40.388 40.800 0.432 0.000 0.943 61 D HN 0.064 nan 8.370 nan 0.000 0.488 62 A N 0.525 123.471 122.820 0.209 0.000 1.877 62 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 62 A C 2.487 180.172 177.584 0.169 0.000 1.186 62 A CA 1.239 53.400 52.037 0.208 0.000 0.620 62 A CB -0.778 18.317 19.000 0.159 0.000 0.822 62 A HN 0.132 nan 8.150 nan 0.000 0.443 63 V N 0.123 120.126 119.914 0.149 0.000 2.233 63 V HA -0.347 3.773 4.120 -0.000 0.000 0.247 63 V C 2.673 178.855 176.094 0.145 0.000 1.050 63 V CA 2.339 64.727 62.300 0.146 0.000 1.010 63 V CB -1.081 30.833 31.823 0.152 0.000 0.637 63 V HN 0.642 nan 8.190 nan 0.000 0.444 64 Q N -0.630 119.264 119.800 0.156 0.000 2.135 64 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 64 Q C 2.285 178.264 176.000 -0.035 0.000 0.981 64 Q CA 1.581 57.437 55.803 0.090 0.000 0.856 64 Q CB -0.259 28.575 28.738 0.161 0.000 0.902 64 Q HN 0.541 nan 8.270 nan 0.000 0.425 65 L N -0.191 121.018 121.223 -0.023 0.000 2.217 65 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 65 L C 1.857 178.777 176.870 0.083 0.000 1.107 65 L CA 0.742 55.540 54.840 -0.069 0.000 0.783 65 L CB 0.113 42.181 42.059 0.015 0.000 0.919 65 L HN 0.224 nan 8.230 nan 0.000 0.442 66 L N -1.899 119.403 121.223 0.133 0.000 2.672 66 L HA 0.145 4.485 4.340 -0.000 0.000 0.236 66 L C 0.843 177.791 176.870 0.131 0.000 1.092 66 L CA 0.040 54.976 54.840 0.160 0.000 0.887 66 L CB 0.357 42.489 42.059 0.121 0.000 1.168 66 L HN 0.254 nan 8.230 nan 0.000 0.502 67 T N -4.939 109.695 114.554 0.134 0.000 2.907 67 T HA 0.423 4.773 4.350 -0.000 0.000 0.290 67 T C -2.316 172.445 174.700 0.101 0.000 1.066 67 T CA -1.695 60.504 62.100 0.165 0.000 1.012 67 T CB 1.760 70.796 68.868 0.280 0.000 1.184 67 T HN -0.295 nan 8.240 nan 0.000 0.522 68 P HA 0.229 nan 4.420 nan 0.000 0.237 68 P C -0.076 177.347 177.300 0.205 0.000 1.178 68 P CA -0.165 63.008 63.100 0.122 0.000 0.766 68 P CB -0.428 31.370 31.700 0.163 0.000 0.876 69 C N 1.145 120.566 119.300 0.201 0.000 2.482 69 C HA 0.476 4.936 4.460 -0.000 0.000 0.378 69 C C 1.135 176.198 174.990 0.121 0.000 1.284 69 C CA -0.186 58.974 59.018 0.237 0.000 1.826 69 C CB -0.735 27.144 27.740 0.231 0.000 2.473 69 C HN 0.324 nan 8.230 nan 0.000 0.562 70 T N -0.167 114.405 114.554 0.030 0.000 2.916 70 T HA 0.463 4.813 4.350 -0.000 0.000 0.292 70 T C 0.517 175.245 174.700 0.047 0.000 1.064 70 T CA -0.563 61.566 62.100 0.048 0.000 1.011 70 T CB 0.889 69.753 68.868 -0.007 0.000 1.152 70 T HN 0.402 nan 8.240 nan 0.000 0.510 71 F N 1.779 121.754 119.950 0.042 0.000 2.102 71 F HA 0.130 4.656 4.527 -0.000 0.000 0.298 71 F C 2.432 178.230 175.800 -0.003 0.000 1.105 71 F CA 2.423 60.450 58.000 0.044 0.000 1.239 71 F CB -0.692 38.349 39.000 0.068 0.000 0.991 71 F HN 0.797 nan 8.300 nan 0.000 0.474 72 G N -0.426 108.458 108.800 0.141 0.000 2.471 72 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.219 72 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.219 72 G C 1.117 175.931 174.900 -0.142 0.000 1.125 72 G CA 0.878 45.996 45.100 0.030 0.000 0.775 72 G HN 0.524 nan 8.290 nan 0.000 0.548 73 N N -0.571 117.963 118.700 -0.277 0.000 2.280 73 N HA 0.220 4.959 4.740 -0.000 0.000 0.192 73 N C 1.552 176.753 175.510 -0.515 0.000 1.109 73 N CA 0.703 53.442 53.050 -0.519 0.000 0.855 73 N CB -0.091 37.838 38.487 -0.930 0.000 0.974 73 N HN 0.375 nan 8.380 nan 0.000 0.482 74 G N -0.654 107.958 108.800 -0.312 0.000 2.184 74 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.264 74 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.264 74 G C 0.457 175.385 174.900 0.046 0.000 0.975 74 G CA 0.395 45.392 45.100 -0.172 0.000 0.642 74 G HN 0.308 nan 8.290 nan 0.000 0.536 75 W N -0.636 120.606 121.300 -0.097 0.000 2.584 75 W HA 0.539 5.199 4.660 -0.000 0.000 0.264 75 W C 1.235 177.722 176.519 -0.053 0.000 1.264 75 W CA 0.207 57.498 57.345 -0.090 0.000 1.306 75 W CB -0.512 28.877 29.460 -0.119 0.000 1.110 75 W HN 0.346 nan 8.180 nan 0.000 0.606 76 L N 1.257 122.564 121.223 0.139 0.000 2.264 76 L HA 0.427 4.766 4.340 -0.000 0.000 0.289 76 L C -0.066 176.821 176.870 0.028 0.000 1.044 76 L CA 0.250 55.162 54.840 0.119 0.000 0.807 76 L CB 1.186 43.336 42.059 0.151 0.000 1.192 76 L HN -0.343 nan 8.230 nan 0.000 0.425 77 T N 4.504 119.135 114.554 0.128 0.000 2.824 77 T HA 0.594 4.944 4.350 -0.000 0.000 0.280 77 T C -0.723 174.103 174.700 0.211 0.000 0.995 77 T CA -0.375 61.807 62.100 0.137 0.000 1.009 77 T CB 1.496 70.513 68.868 0.248 0.000 0.955 77 T HN 0.349 nan 8.240 nan 0.000 0.452 78 V N 4.993 125.066 119.914 0.264 0.000 2.378 78 V HA 0.409 4.529 4.120 -0.000 0.000 0.288 78 V C -0.347 175.882 176.094 0.225 0.000 1.016 78 V CA -0.761 61.700 62.300 0.267 0.000 0.840 78 V CB 1.196 33.225 31.823 0.343 0.000 0.994 78 V HN 0.711 nan 8.190 nan 0.000 0.431 79 L N 8.631 129.962 121.223 0.180 0.000 2.264 79 L HA 0.460 4.800 4.340 -0.000 0.000 0.287 79 L C -1.935 175.008 176.870 0.121 0.000 1.039 79 L CA -1.469 53.464 54.840 0.155 0.000 0.829 79 L CB 1.580 43.724 42.059 0.143 0.000 1.211 79 L HN 0.435 nan 8.230 nan 0.000 0.427 83 L N 1.123 122.417 121.223 0.118 0.000 2.282 83 L HA 0.525 4.865 4.340 -0.000 0.000 0.288 83 L C -0.353 176.665 176.870 0.246 0.000 1.033 83 L CA -1.118 53.816 54.840 0.157 0.000 0.807 83 L CB 1.600 43.709 42.059 0.083 0.000 1.209 83 L HN 0.081 nan 8.230 nan 0.000 0.423 84 F N 4.011 124.090 119.950 0.215 0.000 2.652 84 F HA 0.490 5.017 4.527 -0.000 0.000 0.352 84 F C 0.430 176.384 175.800 0.257 0.000 1.259 84 F CA -0.351 57.814 58.000 0.275 0.000 1.249 84 F CB -0.038 39.223 39.000 0.435 0.000 1.628 84 F HN 0.468 nan 8.300 nan 0.000 0.654 85 A N 3.550 126.392 122.820 0.037 0.000 2.574 85 A HA 0.744 5.064 4.320 -0.000 0.000 0.297 85 A C -1.837 175.745 177.584 -0.004 0.000 1.062 85 A CA -0.711 51.370 52.037 0.074 0.000 0.686 85 A CB 1.698 20.768 19.000 0.117 0.000 1.285 85 A HN 0.412 nan 8.150 nan 0.000 0.403 86 V N 1.052 120.979 119.914 0.022 0.000 2.789 86 V HA 0.834 4.954 4.120 -0.000 0.000 0.311 86 V C -0.634 175.494 176.094 0.057 0.000 1.073 86 V CA -0.208 62.108 62.300 0.027 0.000 0.921 86 V CB 2.345 34.170 31.823 0.003 0.000 1.009 86 V HN 1.084 nan 8.190 nan 0.000 0.426 87 S N 6.383 122.128 115.700 0.074 0.000 2.503 87 S HA 0.744 5.214 4.470 -0.000 0.000 0.301 87 S C -0.897 173.785 174.600 0.137 0.000 1.087 87 S CA -0.558 57.700 58.200 0.096 0.000 1.042 87 S CB 1.496 64.747 63.200 0.085 0.000 1.043 87 S HN 0.681 nan 8.310 nan 0.000 0.489 88 L N 3.831 125.102 121.223 0.080 0.000 2.322 88 L HA 0.649 4.988 4.340 -0.000 0.000 0.281 88 L C -1.158 175.775 176.870 0.105 0.000 1.014 88 L CA -0.939 53.906 54.840 0.009 0.000 0.815 88 L CB 1.055 42.950 42.059 -0.272 0.000 1.247 88 L HN 0.797 nan 8.230 nan 0.000 0.421 89 Y N -0.502 119.823 120.300 0.042 0.000 2.553 89 Y HA 0.450 5.000 4.550 -0.000 0.000 0.347 89 Y C -0.582 175.367 175.900 0.081 0.000 1.019 89 Y CA -1.578 56.545 58.100 0.038 0.000 1.032 89 Y CB 0.945 39.415 38.460 0.017 0.000 1.284 89 Y HN 0.451 nan 8.280 nan 0.000 0.466 90 D N 2.757 123.273 120.400 0.194 0.000 2.434 90 D HA -0.022 4.618 4.640 -0.000 0.000 0.252 90 D C 0.735 177.124 176.300 0.149 0.000 1.185 90 D CA 0.417 54.507 54.000 0.150 0.000 0.886 90 D CB 1.236 42.143 40.800 0.177 0.000 1.148 90 D HN 0.880 nan 8.370 nan 0.000 0.483 91 K N 2.979 123.348 120.400 -0.051 0.000 2.209 91 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 91 K C 1.456 177.934 176.600 -0.204 0.000 1.048 91 K CA 1.089 57.250 56.287 -0.210 0.000 0.940 91 K CB 0.061 32.244 32.500 -0.528 0.000 0.729 91 K HN 0.401 nan 8.250 nan 0.000 0.451 92 F N -0.518 119.444 119.950 0.020 0.000 2.270 92 F HA -0.066 4.460 4.527 -0.000 0.000 0.295 92 F C 2.565 178.395 175.800 0.049 0.000 1.087 92 F CA 1.314 59.328 58.000 0.023 0.000 1.365 92 F CB -0.134 38.866 39.000 -0.001 0.000 1.056 92 F HN 0.112 nan 8.300 nan 0.000 0.506 93 T N -4.616 110.079 114.554 0.235 0.000 3.000 93 T HA 0.406 4.756 4.350 -0.000 0.000 0.248 93 T C 1.839 176.619 174.700 0.132 0.000 1.034 93 T CA 0.593 62.788 62.100 0.160 0.000 1.060 93 T CB 0.332 69.280 68.868 0.134 0.000 0.983 93 T HN 0.369 nan 8.240 nan 0.000 0.482 94 G N 1.030 109.943 108.800 0.188 0.000 2.179 94 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 94 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 94 G C -0.070 174.884 174.900 0.091 0.000 0.977 94 G CA 0.235 45.423 45.100 0.146 0.000 0.641 94 G HN 0.713 nan 8.290 nan 0.000 0.533 95 E N -0.006 120.264 120.200 0.117 0.000 2.316 95 E HA 0.576 4.926 4.350 -0.000 0.000 0.275 95 E C 0.824 177.501 176.600 0.128 0.000 1.029 95 E CA 0.383 56.835 56.400 0.086 0.000 0.871 95 E CB 1.419 31.160 29.700 0.068 0.000 1.022 95 E HN 1.508 nan 8.360 nan 0.000 0.418 96 G N -0.210 108.648 108.800 0.097 0.000 2.731 96 G HA2 0.602 4.562 3.960 -0.000 0.000 0.309 96 G HA3 0.602 4.562 3.960 -0.000 0.000 0.309 96 G C -0.834 174.100 174.900 0.057 0.000 1.273 96 G CA -0.013 45.152 45.100 0.108 0.000 0.798 96 G HN 1.015 nan 8.290 nan 0.000 0.509 97 V N -2.206 117.737 119.914 0.049 0.000 2.709 97 V HA 0.880 5.000 4.120 -0.000 0.000 0.308 97 V C -0.590 175.535 176.094 0.051 0.000 1.062 97 V CA -1.080 61.242 62.300 0.035 0.000 0.901 97 V CB 1.716 33.544 31.823 0.007 0.000 1.003 97 V HN 0.953 nan 8.190 nan 0.000 0.425 98 R N 2.683 123.229 120.500 0.078 0.000 2.460 98 R HA 0.861 5.201 4.340 -0.000 0.000 0.303 98 R C -1.662 174.750 176.300 0.186 0.000 0.968 98 R CA -0.493 55.678 56.100 0.118 0.000 0.889 98 R CB 2.090 32.460 30.300 0.116 0.000 1.123 98 R HN 0.772 nan 8.270 nan 0.000 0.455 99 V N 5.730 125.751 119.914 0.179 0.000 2.604 99 V HA 0.617 4.737 4.120 -0.000 0.000 0.305 99 V C -0.800 175.452 176.094 0.264 0.000 1.043 99 V CA -0.621 61.763 62.300 0.140 0.000 0.888 99 V CB 1.360 33.203 31.823 0.034 0.000 0.995 99 V HN 0.765 nan 8.190 nan 0.000 0.429 100 F N 2.784 122.758 119.950 0.041 0.000 2.715 100 F HA 0.857 5.384 4.527 -0.001 0.000 0.318 100 F C -1.523 174.319 175.800 0.069 0.000 1.141 100 F CA -1.577 56.470 58.000 0.079 0.000 0.950 100 F CB 1.052 40.106 39.000 0.091 0.000 1.374 100 F HN 0.224 nan 8.300 nan 0.000 0.477 101 L N 1.741 123.089 121.223 0.210 0.000 2.349 101 L HA 0.361 4.701 4.340 -0.000 0.000 0.275 101 L C -0.625 176.243 176.870 -0.004 0.000 1.115 101 L CA 0.284 55.094 54.840 -0.050 0.000 0.820 101 L CB 0.513 42.359 42.059 -0.356 0.000 1.135 101 L HN 0.650 nan 8.230 nan 0.000 0.445 102 D N 1.639 121.978 120.400 -0.102 0.000 2.472 102 D HA 0.245 4.885 4.640 -0.000 0.000 0.234 102 D C 0.844 177.156 176.300 0.019 0.000 1.088 102 D CA -0.260 53.730 54.000 -0.017 0.000 0.882 102 D CB 1.087 41.825 40.800 -0.104 0.000 1.037 102 D HN 0.253 nan 8.370 nan 0.000 0.520 103 V N 3.839 123.810 119.914 0.094 0.000 2.594 103 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 103 V C 1.996 178.152 176.094 0.105 0.000 1.069 103 V CA 1.516 63.891 62.300 0.125 0.000 1.082 103 V CB -0.553 31.406 31.823 0.228 0.000 0.680 103 V HN 0.618 nan 8.190 nan 0.000 0.469 104 E N 0.182 120.436 120.200 0.089 0.000 2.171 104 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 104 E C 1.146 177.780 176.600 0.058 0.000 0.997 104 E CA 0.925 57.365 56.400 0.066 0.000 0.810 104 E CB -0.181 29.553 29.700 0.058 0.000 0.738 104 E HN 0.495 nan 8.360 nan 0.000 0.467 108 P HA 0.075 nan 4.420 nan 0.000 0.234 108 P C -0.669 176.042 177.300 -0.981 0.000 1.162 108 P CA 0.754 63.306 63.100 -0.914 0.000 0.759 108 P CB -0.199 30.662 31.700 -1.398 0.000 0.813 109 W N -0.289 121.006 121.300 -0.009 0.000 2.291 109 W HA 0.315 4.975 4.660 -0.000 0.000 0.288 109 W C 0.843 177.375 176.519 0.021 0.000 0.976 109 W CA -0.675 56.668 57.345 -0.004 0.000 1.744 109 W CB 0.434 29.883 29.460 -0.018 0.000 1.815 109 W HN -0.238 nan 8.180 nan 0.000 0.396 110 Q N 0.427 120.320 119.800 0.156 0.000 2.230 110 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 110 Q C 1.598 177.684 176.000 0.143 0.000 0.963 110 Q CA 1.149 57.024 55.803 0.121 0.000 0.866 110 Q CB 0.147 28.922 28.738 0.062 0.000 0.931 110 Q HN 0.493 nan 8.270 nan 0.000 0.452 111 E N 0.915 121.206 120.200 0.152 0.000 2.047 111 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 111 E C 2.214 178.920 176.600 0.176 0.000 0.987 111 E CA 0.544 57.023 56.400 0.132 0.000 0.799 111 E CB -0.137 29.615 29.700 0.086 0.000 0.752 111 E HN 0.384 nan 8.360 nan 0.000 0.449 112 I N 0.639 121.323 120.570 0.189 0.000 2.208 112 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 112 I C 2.772 179.103 176.117 0.357 0.000 1.097 112 I CA 1.125 62.563 61.300 0.230 0.000 1.363 112 I CB -0.299 37.772 38.000 0.119 0.000 1.051 112 I HN 0.027 nan 8.210 nan 0.000 0.413 113 R N 1.094 121.760 120.500 0.278 0.000 2.075 113 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 113 R C 2.130 178.563 176.300 0.222 0.000 1.126 113 R CA 1.564 57.822 56.100 0.264 0.000 0.963 113 R CB -0.072 30.344 30.300 0.193 0.000 0.858 113 R HN 0.345 nan 8.270 nan 0.000 0.435 114 N N -0.117 118.694 118.700 0.185 0.000 2.188 114 N HA -0.201 4.539 4.740 -0.000 0.000 0.184 114 N C 1.173 176.763 175.510 0.133 0.000 1.018 114 N CA 1.317 54.442 53.050 0.126 0.000 0.858 114 N CB -0.503 38.047 38.487 0.105 0.000 0.989 114 N HN 0.374 nan 8.380 nan 0.000 0.426 115 W N 1.100 122.422 121.300 0.038 0.000 2.354 115 W HA -0.134 4.526 4.660 -0.000 0.000 0.315 115 W C 2.112 178.662 176.519 0.052 0.000 1.206 115 W CA 0.923 58.282 57.345 0.024 0.000 1.290 115 W CB -0.817 28.645 29.460 0.004 0.000 1.152 115 W HN -0.016 nan 8.180 nan 0.000 0.489 116 F N 0.688 120.528 119.950 -0.183 0.000 2.134 116 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 116 F C 1.896 177.450 175.800 -0.410 0.000 1.097 116 F CA 1.719 59.396 58.000 -0.539 0.000 1.264 116 F CB -0.920 38.028 39.000 -0.087 0.000 1.001 116 F HN -0.067 nan 8.300 nan 0.000 0.479 117 L N 0.894 121.972 121.223 -0.242 0.000 2.592 117 L HA 0.185 4.525 4.340 -0.000 0.000 0.227 117 L C 0.770 177.503 176.870 -0.228 0.000 1.127 117 L CA 0.491 55.167 54.840 -0.273 0.000 0.884 117 L CB -0.993 41.008 42.059 -0.097 0.000 1.065 117 L HN 0.153 nan 8.230 nan 0.000 0.457 118 K N 0.022 120.276 120.400 -0.243 0.000 3.035 118 K HA -0.214 4.106 4.320 -0.000 0.000 0.262 118 K C -0.268 176.280 176.600 -0.087 0.000 1.024 118 K CA 0.409 56.592 56.287 -0.174 0.000 0.748 118 K CB -2.201 30.178 32.500 -0.201 0.000 1.247 118 K HN 0.332 nan 8.250 nan 0.000 0.482 119 L N 1.080 122.274 121.223 -0.049 0.000 2.410 119 L HA 0.189 4.528 4.340 -0.000 0.000 0.273 119 L C 0.790 177.657 176.870 -0.005 0.000 1.152 119 L CA 0.331 55.158 54.840 -0.021 0.000 0.855 119 L CB 0.481 42.541 42.059 0.001 0.000 1.129 119 L HN 0.120 nan 8.230 nan 0.000 0.463 128 E N 2.195 122.460 120.200 0.108 0.000 2.106 128 E HA -0.020 4.330 4.350 -0.000 0.000 0.192 128 E C 2.106 178.782 176.600 0.127 0.000 0.984 128 E CA 1.433 57.945 56.400 0.187 0.000 0.806 128 E CB -0.951 28.831 29.700 0.136 0.000 0.750 128 E HN 0.568 nan 8.360 nan 0.000 0.458 129 R N -0.635 119.900 120.500 0.059 0.000 2.066 129 R HA 0.042 4.382 4.340 -0.000 0.000 0.232 129 R C 2.581 178.894 176.300 0.023 0.000 1.131 129 R CA 1.074 57.206 56.100 0.052 0.000 0.955 129 R CB -1.358 28.969 30.300 0.046 0.000 0.851 129 R HN 0.563 nan 8.270 nan 0.000 0.432 130 L N 0.172 121.352 121.223 -0.072 0.000 2.021 130 L HA -0.114 4.226 4.340 -0.000 0.000 0.215 130 L C 2.015 178.785 176.870 -0.168 0.000 1.074 130 L CA 1.942 56.675 54.840 -0.179 0.000 0.760 130 L CB -0.752 41.089 42.059 -0.364 0.000 0.889 130 L HN 0.189 nan 8.230 nan 0.000 0.433 131 F N 0.308 120.249 119.950 -0.016 0.000 2.146 131 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 131 F C 2.677 178.474 175.800 -0.005 0.000 1.096 131 F CA 1.763 59.750 58.000 -0.021 0.000 1.275 131 F CB -1.472 37.520 39.000 -0.013 0.000 1.008 131 F HN 0.155 nan 8.300 nan 0.000 0.480 132 K N 0.468 120.974 120.400 0.177 0.000 2.057 132 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 132 K C 1.905 178.523 176.600 0.030 0.000 1.049 132 K CA 1.788 58.132 56.287 0.095 0.000 0.931 132 K CB -1.132 31.426 32.500 0.097 0.000 0.714 132 K HN 0.433 nan 8.250 nan 0.000 0.440 133 E N -0.133 120.088 120.200 0.035 0.000 2.051 133 E HA -0.083 4.266 4.350 -0.000 0.000 0.192 133 E C 2.137 178.549 176.600 -0.314 0.000 0.991 133 E CA 1.215 57.600 56.400 -0.024 0.000 0.799 133 E CB -0.316 29.452 29.700 0.113 0.000 0.748 133 E HN 0.580 nan 8.360 nan 0.000 0.449 134 I N 0.833 121.285 120.570 -0.197 0.000 2.151 134 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 134 I C 2.786 178.755 176.117 -0.247 0.000 1.080 134 I CA 1.289 62.464 61.300 -0.209 0.000 1.339 134 I CB -0.270 37.725 38.000 -0.008 0.000 1.039 134 I HN 0.051 nan 8.210 nan 0.000 0.409 135 R N 0.916 121.301 120.500 -0.192 0.000 2.075 135 R HA -0.183 4.157 4.340 -0.000 0.000 0.232 135 R C 2.490 178.551 176.300 -0.399 0.000 1.126 135 R CA 1.874 57.745 56.100 -0.382 0.000 0.963 135 R CB -0.290 29.724 30.300 -0.478 0.000 0.858 135 R HN 0.414 nan 8.270 nan 0.000 0.435 136 E N 0.446 120.441 120.200 -0.340 0.000 2.077 136 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 136 E C 1.850 178.109 176.600 -0.568 0.000 0.989 136 E CA 1.346 57.569 56.400 -0.295 0.000 0.800 136 E CB -0.777 28.912 29.700 -0.017 0.000 0.746 136 E HN 0.646 nan 8.360 nan 0.000 0.452 137 A N -0.021 122.110 122.820 -1.148 0.000 1.902 137 A HA 0.331 4.651 4.320 -0.000 0.000 0.217 137 A C 2.523 179.619 177.584 -0.813 0.000 1.181 137 A CA 2.121 53.371 52.037 -1.311 0.000 0.623 137 A CB -1.106 16.835 19.000 -1.765 0.000 0.818 137 A HN 1.696 nan 8.150 nan 0.000 0.443 138 G N -0.499 107.686 108.800 -1.024 0.000 2.634 138 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.309 138 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.309 138 G C -0.863 173.334 174.900 -1.173 0.000 1.265 138 G CA 0.639 44.775 45.100 -1.607 0.000 0.998 138 G HN 0.543 nan 8.290 nan 0.000 0.551 139 P HA 0.159 nan 4.420 nan 0.000 0.249 139 P C 0.486 177.639 177.300 -0.245 0.000 1.229 139 P CA 1.217 64.121 63.100 -0.327 0.000 0.788 139 P CB 0.020 31.633 31.700 -0.146 0.000 1.072 140 D N 0.996 121.238 120.400 -0.262 0.000 2.263 140 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 140 D C 1.747 177.985 176.300 -0.103 0.000 0.971 140 D CA 1.005 54.926 54.000 -0.131 0.000 0.867 140 D CB -0.490 40.288 40.800 -0.038 0.000 0.929 140 D HN 0.435 nan 8.370 nan 0.000 0.492 141 I N -2.325 118.135 120.570 -0.183 0.000 3.812 141 I HA 0.155 4.325 4.170 -0.000 0.000 0.320 141 I C 0.113 176.140 176.117 -0.150 0.000 1.276 141 I CA -0.124 61.094 61.300 -0.136 0.000 1.164 141 I CB -0.142 37.746 38.000 -0.188 0.000 1.009 141 I HN -0.244 nan 8.210 nan 0.000 0.431 142 L N 1.136 122.261 121.223 -0.164 0.000 2.334 142 L HA 0.632 4.972 4.340 -0.000 0.000 0.275 142 L C -0.274 176.431 176.870 -0.275 0.000 1.036 142 L CA -0.528 54.194 54.840 -0.196 0.000 0.807 142 L CB 1.553 43.532 42.059 -0.134 0.000 1.231 142 L HN 0.051 nan 8.230 nan 0.000 0.438 143 E N 1.827 121.726 120.200 -0.501 0.000 2.312 143 E HA 0.663 5.013 4.350 -0.000 0.000 0.267 143 E C -1.673 174.604 176.600 -0.538 0.000 0.894 143 E CA -0.513 55.544 56.400 -0.572 0.000 0.773 143 E CB 2.133 31.360 29.700 -0.788 0.000 1.241 143 E HN 0.413 nan 8.360 nan 0.000 0.432 144 L N 2.609 123.688 121.223 -0.240 0.000 2.370 144 L HA 0.690 5.030 4.340 -0.000 0.000 0.266 144 L C -0.732 176.174 176.870 0.059 0.000 1.002 144 L CA -0.865 53.941 54.840 -0.058 0.000 0.818 144 L CB 1.821 43.853 42.059 -0.045 0.000 1.325 144 L HN 0.550 nan 8.230 nan 0.000 0.418 145 R N 2.184 122.765 120.500 0.134 0.000 2.584 145 R HA 0.369 4.708 4.340 -0.000 0.000 0.276 145 R C -1.361 174.987 176.300 0.080 0.000 1.046 145 R CA -0.735 55.443 56.100 0.129 0.000 0.906 145 R CB 1.403 31.828 30.300 0.208 0.000 1.215 145 R HN 0.544 nan 8.270 nan 0.000 0.449 146 N N 2.465 121.196 118.700 0.051 0.000 2.458 146 N HA 0.155 4.895 4.740 -0.000 0.000 0.258 146 N C -0.364 175.161 175.510 0.025 0.000 1.219 146 N CA 0.155 53.225 53.050 0.034 0.000 0.902 146 N CB 1.425 39.927 38.487 0.025 0.000 1.076 146 N HN 0.443 nan 8.380 nan 0.000 0.455 147 V N -1.939 117.984 119.914 0.015 0.000 3.078 147 V HA 0.755 4.875 4.120 -0.000 0.000 0.311 147 V C -0.385 175.695 176.094 -0.023 0.000 1.138 147 V CA -0.957 61.335 62.300 -0.013 0.000 1.007 147 V CB 2.070 33.872 31.823 -0.034 0.000 1.045 147 V HN 0.417 nan 8.190 nan 0.000 0.432 148 K N 3.237 123.609 120.400 -0.048 0.000 2.397 148 K HA 0.666 4.986 4.320 -0.000 0.000 0.253 148 K C -0.945 175.583 176.600 -0.121 0.000 0.932 148 K CA -0.656 55.595 56.287 -0.059 0.000 0.795 148 K CB 1.586 34.071 32.500 -0.025 0.000 1.159 148 K HN 0.894 nan 8.250 nan 0.000 0.424 149 L N 3.595 124.703 121.223 -0.193 0.000 2.439 149 L HA 0.340 4.680 4.340 -0.000 0.000 0.269 149 L C 0.957 177.757 176.870 -0.117 0.000 1.179 149 L CA 0.254 54.926 54.840 -0.280 0.000 0.828 149 L CB 0.558 42.314 42.059 -0.504 0.000 1.106 149 L HN 0.787 nan 8.230 nan 0.000 0.467 150 K N 3.524 123.880 120.400 -0.073 0.000 2.436 150 K HA 0.028 4.348 4.320 -0.000 0.000 0.275 150 K C -1.317 175.352 176.600 0.114 0.000 0.999 150 K CA -1.178 55.141 56.287 0.053 0.000 0.980 150 K CB 0.385 32.960 32.500 0.124 0.000 0.919 150 K HN 0.344 nan 8.250 nan 0.000 0.484 151 P HA -0.252 nan 4.420 nan 0.000 0.220 151 P C 1.120 178.459 177.300 0.066 0.000 1.155 151 P CA 1.582 64.718 63.100 0.061 0.000 0.880 151 P CB 0.060 31.783 31.700 0.038 0.000 0.790 152 G N -2.236 106.602 108.800 0.064 0.000 2.470 152 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 152 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 152 G C 0.949 175.752 174.900 -0.162 0.000 1.121 152 G CA 0.201 45.270 45.100 -0.051 0.000 0.766 152 G HN 0.226 nan 8.290 nan 0.000 0.553 153 F N -0.216 119.713 119.950 -0.036 0.000 2.811 153 F HA 0.356 4.883 4.527 -0.000 0.000 0.301 153 F C 1.411 177.210 175.800 -0.002 0.000 1.151 153 F CA 0.388 58.367 58.000 -0.035 0.000 1.412 153 F CB 0.390 39.323 39.000 -0.112 0.000 1.113 153 F HN 0.006 nan 8.300 nan 0.000 0.579 154 L N -0.222 121.066 121.223 0.109 0.000 3.288 154 L HA 0.179 4.518 4.340 -0.000 0.000 0.293 154 L C 0.161 177.052 176.870 0.035 0.000 1.294 154 L CA -0.349 54.542 54.840 0.085 0.000 1.006 154 L CB -0.304 41.806 42.059 0.085 0.000 1.407 154 L HN -0.138 nan 8.230 nan 0.000 0.592 155 E N -0.908 119.295 120.200 0.006 0.000 2.373 155 E HA 0.257 4.606 4.350 -0.000 0.000 0.263 155 E C -0.159 176.438 176.600 -0.005 0.000 1.073 155 E CA -0.861 55.533 56.400 -0.009 0.000 0.894 155 E CB 1.004 30.682 29.700 -0.037 0.000 1.008 155 E HN 0.205 nan 8.360 nan 0.000 0.420 156 K N 0.871 121.269 120.400 -0.003 0.000 2.472 156 K HA 0.262 4.582 4.320 -0.000 0.000 0.280 156 K C 0.610 177.205 176.600 -0.007 0.000 1.028 156 K CA 0.486 56.772 56.287 -0.002 0.000 1.045 156 K CB 0.120 32.621 32.500 0.002 0.000 0.902 156 K HN 0.678 nan 8.250 nan 0.000 0.478 157 K N 1.296 121.693 120.400 -0.004 0.000 2.298 157 K HA 0.179 4.499 4.320 -0.000 0.000 0.280 157 K C 0.143 176.739 176.600 -0.006 0.000 1.032 157 K CA 0.227 56.509 56.287 -0.007 0.000 0.958 157 K CB -0.381 32.118 32.500 -0.001 0.000 0.978 157 K HN 0.792 nan 8.250 nan 0.000 0.472 158 H N 0.065 119.129 119.070 -0.009 0.000 2.646 158 H HA 0.596 5.151 4.556 -0.000 0.000 0.325 158 H C 1.060 176.383 175.328 -0.009 0.000 1.075 158 H CA -0.093 55.950 56.048 -0.009 0.000 1.421 158 H CB 0.289 30.044 29.762 -0.011 0.000 1.461 158 H HN 1.106 nan 8.280 nan 0.000 0.525 159 K N 2.973 123.368 120.400 -0.008 0.000 2.686 159 K HA 0.386 4.706 4.320 -0.000 0.000 0.244 159 K C 1.057 177.648 176.600 -0.016 0.000 1.262 159 K CA 0.144 56.426 56.287 -0.010 0.000 1.199 159 K CB -1.142 31.354 32.500 -0.007 0.000 1.428 159 K HN 1.327 nan 8.250 nan 0.000 0.247 160 G N 0.824 109.613 108.800 -0.019 0.000 2.414 160 G HA2 0.191 4.151 3.960 -0.000 0.000 0.236 160 G HA3 0.191 4.151 3.960 -0.000 0.000 0.236 160 G C -0.051 174.823 174.900 -0.042 0.000 1.293 160 G CA -0.383 44.699 45.100 -0.030 0.000 0.869 160 G HN 0.688 nan 8.290 nan 0.000 0.556 161 K N 1.509 121.875 120.400 -0.057 0.000 2.234 161 K HA 0.254 4.574 4.320 -0.000 0.000 0.282 161 K C -0.090 176.441 176.600 -0.114 0.000 1.039 161 K CA -0.747 55.498 56.287 -0.071 0.000 0.928 161 K CB 0.469 32.929 32.500 -0.067 0.000 1.039 161 K HN 0.146 nan 8.250 nan 0.000 0.470 162 I N 6.298 126.804 120.570 -0.107 0.000 2.325 162 I HA 0.127 4.297 4.170 -0.000 0.000 0.291 162 I C 0.410 176.426 176.117 -0.170 0.000 1.019 162 I CA -0.432 60.783 61.300 -0.142 0.000 1.302 162 I CB 0.678 38.632 38.000 -0.077 0.000 1.401 162 I HN 0.424 nan 8.210 nan 0.000 0.485 163 V N 5.177 124.910 119.914 -0.303 0.000 3.181 163 V HA 0.645 4.765 4.120 -0.000 0.000 0.314 163 V C -0.693 175.313 176.094 -0.147 0.000 1.173 163 V CA -1.085 61.069 62.300 -0.244 0.000 1.052 163 V CB 2.360 34.004 31.823 -0.298 0.000 1.123 163 V HN 0.445 nan 8.190 nan 0.000 0.454 164 L N 1.753 122.986 121.223 0.018 0.000 2.287 164 L HA 0.608 4.948 4.340 -0.000 0.000 0.287 164 L C -0.037 177.014 176.870 0.302 0.000 1.022 164 L CA -0.235 54.696 54.840 0.152 0.000 0.814 164 L CB 0.739 42.847 42.059 0.082 0.000 1.217 164 L HN 1.077 nan 8.230 nan 0.000 0.420 165 C N 8.554 128.080 119.300 0.377 0.000 2.651 165 C HA 0.303 4.763 4.460 -0.000 0.000 0.410 165 C C -0.805 174.236 174.990 0.085 0.000 1.372 165 C CA -1.128 57.996 59.018 0.178 0.000 1.707 165 C CB 0.121 27.790 27.740 -0.119 0.000 2.501 165 C HN 0.822 nan 8.230 nan 0.000 0.598 166 P HA -0.146 nan 4.420 nan 0.000 0.221 166 P C 1.239 178.548 177.300 0.015 0.000 1.150 166 P CA 1.347 64.471 63.100 0.040 0.000 0.800 166 P CB 0.045 31.768 31.700 0.037 0.000 0.787 167 Q N -0.235 119.561 119.800 -0.006 0.000 2.089 167 Q HA -0.074 4.266 4.340 -0.000 0.000 0.195 167 Q C 1.958 177.952 176.000 -0.009 0.000 0.963 167 Q CA 1.845 57.641 55.803 -0.013 0.000 0.834 167 Q CB -0.075 28.645 28.738 -0.030 0.000 0.906 167 Q HN 0.327 nan 8.270 nan 0.000 0.452 168 C N -1.275 118.016 119.300 -0.015 0.000 3.070 168 C HA 0.480 4.940 4.460 -0.000 0.000 0.280 168 C C 0.543 175.540 174.990 0.012 0.000 1.264 168 C CA -0.450 58.565 59.018 -0.004 0.000 1.690 168 C CB -0.333 27.402 27.740 -0.009 0.000 2.049 168 C HN 0.518 nan 8.230 nan 0.000 0.636 169 R N 1.342 121.857 120.500 0.025 0.000 3.333 169 R HA -0.165 4.175 4.340 -0.000 0.000 0.256 169 R C -0.709 175.621 176.300 0.051 0.000 1.010 169 R CA 1.039 57.165 56.100 0.042 0.000 0.680 169 R CB -1.988 28.329 30.300 0.029 0.000 1.102 169 R HN 0.768 nan 8.270 nan 0.000 0.440 170 E N -0.212 120.029 120.200 0.069 0.000 2.221 170 E HA 0.629 4.979 4.350 -0.000 0.000 0.268 170 E C -0.294 176.403 176.600 0.162 0.000 0.933 170 E CA -0.550 55.902 56.400 0.087 0.000 0.809 170 E CB 1.585 31.325 29.700 0.066 0.000 1.190 170 E HN 0.337 nan 8.360 nan 0.000 0.406 171 A N 2.083 124.983 122.820 0.133 0.000 2.440 171 A HA 0.429 4.749 4.320 -0.000 0.000 0.251 171 A C -1.069 176.647 177.584 0.221 0.000 1.089 171 A CA 0.147 52.267 52.037 0.139 0.000 0.779 171 A CB -0.175 18.859 19.000 0.057 0.000 1.022 171 A HN 0.574 nan 8.150 nan 0.000 0.492 172 Y N -0.156 120.151 120.300 0.011 0.000 2.638 172 Y HA 0.702 5.252 4.550 -0.000 0.000 0.335 172 Y C -3.392 172.513 175.900 0.008 0.000 1.155 172 Y CA -3.337 54.770 58.100 0.012 0.000 1.046 172 Y CB 0.541 39.009 38.460 0.013 0.000 1.303 172 Y HN 0.395 nan 8.280 nan 0.000 0.460 173 P HA 0.226 nan 4.420 nan 0.000 0.271 173 P C 0.258 177.383 177.300 -0.292 0.000 1.226 173 P CA 0.637 63.644 63.100 -0.156 0.000 0.765 173 P CB 1.278 32.976 31.700 -0.003 0.000 0.835 174 A N 4.389 127.017 122.820 -0.321 0.000 2.024 174 A HA -0.233 4.086 4.320 -0.000 0.000 0.220 174 A C 1.983 179.536 177.584 -0.051 0.000 1.164 174 A CA 1.458 53.344 52.037 -0.252 0.000 0.643 174 A CB -0.993 17.903 19.000 -0.173 0.000 0.806 174 A HN 0.692 nan 8.150 nan 0.000 0.451 175 Q N -0.483 119.302 119.800 -0.024 0.000 2.226 175 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 175 Q C 0.451 176.491 176.000 0.066 0.000 0.975 175 Q CA 1.634 57.448 55.803 0.018 0.000 0.866 175 Q CB -0.567 28.175 28.738 0.007 0.000 0.915 175 Q HN 0.505 nan 8.270 nan 0.000 0.440 176 D N 1.178 121.655 120.400 0.128 0.000 2.310 176 D HA 0.123 4.763 4.640 -0.000 0.000 0.212 176 D C 0.976 177.370 176.300 0.157 0.000 0.965 176 D CA 1.387 55.484 54.000 0.161 0.000 0.879 176 D CB 0.282 41.228 40.800 0.243 0.000 0.921 176 D HN 0.538 nan 8.370 nan 0.000 0.510 177 G N 0.251 109.171 108.800 0.201 0.000 2.316 177 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.349 177 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.349 177 G C -0.016 175.016 174.900 0.219 0.000 1.274 177 G CA -0.349 44.842 45.100 0.151 0.000 1.018 177 G HN 0.101 nan 8.290 nan 0.000 0.486 178 E N -0.493 119.781 120.200 0.124 0.000 2.435 178 E HA 0.251 4.601 4.350 -0.000 0.000 0.195 178 E C 0.896 177.549 176.600 0.088 0.000 1.029 178 E CA 0.546 57.020 56.400 0.123 0.000 0.865 178 E CB 0.251 29.988 29.700 0.063 0.000 0.833 178 E HN 0.389 nan 8.360 nan 0.000 0.510 179 L N 0.102 121.311 121.223 -0.023 0.000 2.283 179 L HA 0.412 4.752 4.340 -0.000 0.000 0.259 179 L C 0.223 176.765 176.870 -0.547 0.000 1.027 179 L CA -1.488 53.214 54.840 -0.231 0.000 0.828 179 L CB 1.298 43.265 42.059 -0.153 0.000 1.380 179 L HN 0.090 nan 8.230 nan 0.000 0.425 180 C N -0.735 118.022 119.300 -0.906 0.000 2.563 180 C HA 0.315 4.775 4.460 -0.000 0.000 0.358 180 C C 1.800 176.606 174.990 -0.307 0.000 1.336 180 C CA -0.717 57.788 59.018 -0.856 0.000 2.454 180 C CB -0.092 27.203 27.740 -0.741 0.000 2.448 180 C HN 0.816 nan 8.230 nan 0.000 0.670 181 L N 1.415 122.543 121.223 -0.158 0.000 2.201 181 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 181 L C 2.959 179.787 176.870 -0.070 0.000 1.105 181 L CA 1.635 56.432 54.840 -0.071 0.000 0.775 181 L CB -0.649 41.400 42.059 -0.018 0.000 0.913 181 L HN 1.008 nan 8.230 nan 0.000 0.440 182 S N -0.724 114.929 115.700 -0.077 0.000 2.345 182 S HA -0.198 4.272 4.470 -0.000 0.000 0.220 182 S C 2.111 176.676 174.600 -0.058 0.000 1.031 182 S CA 1.455 59.623 58.200 -0.054 0.000 0.996 182 S CB -0.277 62.911 63.200 -0.019 0.000 0.882 182 S HN 0.529 nan 8.310 nan 0.000 0.445 183 C N 1.546 120.795 119.300 -0.085 0.000 2.432 183 C HA 0.036 4.496 4.460 -0.000 0.000 0.280 183 C C 2.693 177.643 174.990 -0.066 0.000 1.353 183 C CA 0.504 59.478 59.018 -0.074 0.000 1.766 183 C CB -1.493 26.186 27.740 -0.102 0.000 1.924 183 C HN 0.669 nan 8.230 nan 0.000 0.509 184 Q N -0.366 119.387 119.800 -0.077 0.000 2.291 184 Q HA 0.056 4.395 4.340 -0.000 0.000 0.205 184 Q C 1.831 177.808 176.000 -0.039 0.000 0.970 184 Q CA 1.371 57.142 55.803 -0.053 0.000 0.876 184 Q CB -0.048 28.660 28.738 -0.050 0.000 0.935 184 Q HN 0.802 nan 8.270 nan 0.000 0.455 185 G N -1.516 107.259 108.800 -0.041 0.000 2.902 185 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.215 185 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.215 185 G C 0.690 175.564 174.900 -0.044 0.000 0.976 185 G CA -0.205 44.874 45.100 -0.036 0.000 0.794 185 G HN 0.392 nan 8.290 nan 0.000 0.557 186 G N 0.741 109.511 108.800 -0.050 0.000 2.598 186 G HA2 0.262 4.222 3.960 -0.000 0.000 0.215 186 G HA3 0.262 4.222 3.960 -0.000 0.000 0.215 186 G C 0.931 175.772 174.900 -0.097 0.000 1.131 186 G CA 1.315 46.378 45.100 -0.061 0.000 0.785 186 G HN 1.148 nan 8.290 nan 0.000 0.539 187 S N 1.656 117.301 115.700 -0.092 0.000 2.673 187 S HA 0.131 4.601 4.470 -0.000 0.000 0.308 187 S C -0.341 174.111 174.600 -0.246 0.000 1.246 187 S CA -0.602 57.513 58.200 -0.141 0.000 1.077 187 S CB 1.060 64.240 63.200 -0.034 0.000 0.814 187 S HN 0.216 nan 8.310 nan 0.000 0.503 188 P HA 0.103 nan 4.420 nan 0.000 0.245 188 P C -0.741 176.288 177.300 -0.450 0.000 1.212 188 P CA 0.370 63.165 63.100 -0.508 0.000 0.774 188 P CB 0.002 31.319 31.700 -0.639 0.000 0.999 189 Y N -0.491 119.802 120.300 -0.013 0.000 2.457 189 Y HA 0.370 4.920 4.550 -0.000 0.000 0.333 189 Y C 1.393 177.286 175.900 -0.012 0.000 1.119 189 Y CA -1.359 56.734 58.100 -0.012 0.000 1.143 189 Y CB 0.482 38.935 38.460 -0.012 0.000 1.230 189 Y HN -0.296 nan 8.280 nan 0.000 0.469 190 L N 0.000 121.316 121.223 0.156 0.000 2.949 190 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 190 L CA 0.000 54.887 54.840 0.078 0.000 0.813 190 L CB 0.000 42.091 42.059 0.053 0.000 0.961 190 L HN 0.000 nan 8.230 nan 0.000 0.502