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 3kae_1_C DATA FIRST_RESID 4 DATA SEQUENCE KLIGKICKSI RYRDYETAIF LAACLLPCKP EYRMLMSIVL YLNGEYTRAL DATA SEQUENCE FHLHKLNTCT SKYYESLCYK KKKDYKKAIK SLESILEGKV ERDPDVDARI DATA SEQUENCE QEMFVDPGDE EFFESLLGDL CTLSGYREEG IGHYVRSFGK SFLFSPVENL DATA SEQUENCE LLENKVPQKR DXXXXXXXXR RGIEEEYVSD SIEFHESLSP SLVKKYMEHV DATA SEQUENCE PGIGSYFISN AARRYFNLGM NDKSKACFEL VRRKDPMFL 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.576 176.600 -0.041 0.000 0.988 4 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 4 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 5 L N 1.296 122.486 121.223 -0.055 0.000 2.187 5 L HA -0.089 4.252 4.340 0.003 0.000 0.213 5 L C 2.312 179.131 176.870 -0.085 0.000 1.100 5 L CA 1.195 55.999 54.840 -0.060 0.000 0.765 5 L CB -0.453 41.564 42.059 -0.070 0.000 0.904 5 L HN 0.393 nan 8.230 nan 0.000 0.437 6 I N 0.168 120.664 120.570 -0.123 0.000 2.113 6 I HA -0.201 3.971 4.170 0.003 0.000 0.238 6 I C 2.708 178.785 176.117 -0.067 0.000 1.070 6 I CA 1.872 63.089 61.300 -0.138 0.000 1.332 6 I CB -1.904 36.000 38.000 -0.160 0.000 1.044 6 I HN 0.227 nan 8.210 nan 0.000 0.402 7 G N 0.618 109.392 108.800 -0.044 0.000 2.469 7 G HA2 -0.363 3.599 3.960 0.003 0.000 0.220 7 G HA3 -0.363 3.599 3.960 0.003 0.000 0.220 7 G C 1.890 176.787 174.900 -0.004 0.000 1.136 7 G CA 1.770 46.860 45.100 -0.017 0.000 0.759 7 G HN 0.495 nan 8.290 nan 0.000 0.562 8 K N 0.498 120.892 120.400 -0.011 0.000 2.155 8 K HA 0.260 4.581 4.320 0.003 0.000 0.203 8 K C 2.328 178.936 176.600 0.013 0.000 1.052 8 K CA 1.112 57.398 56.287 -0.001 0.000 0.948 8 K CB -0.462 32.034 32.500 -0.007 0.000 0.728 8 K HN 0.430 nan 8.250 nan 0.000 0.448 9 I N 0.285 120.856 120.570 0.002 0.000 2.233 9 I HA -0.275 3.897 4.170 0.003 0.000 0.243 9 I C 2.566 178.708 176.117 0.042 0.000 1.093 9 I CA 0.922 62.233 61.300 0.018 0.000 1.380 9 I CB -0.232 37.758 38.000 -0.016 0.000 1.067 9 I HN 0.385 nan 8.210 nan 0.000 0.413 10 C N 0.653 119.968 119.300 0.026 0.000 2.413 10 C HA -0.214 4.248 4.460 0.003 0.000 0.276 10 C C 2.830 177.865 174.990 0.075 0.000 1.236 10 C CA 1.061 60.103 59.018 0.040 0.000 1.735 10 C CB -0.959 26.792 27.740 0.018 0.000 2.031 10 C HN 0.438 nan 8.230 nan 0.000 0.474 11 K N 0.826 121.276 120.400 0.083 0.000 2.097 11 K HA -0.142 4.180 4.320 0.003 0.000 0.206 11 K C 2.068 178.801 176.600 0.222 0.000 1.049 11 K CA 1.664 58.045 56.287 0.157 0.000 0.933 11 K CB -0.105 32.464 32.500 0.115 0.000 0.717 11 K HN 0.437 nan 8.250 nan 0.000 0.442 12 S N 0.798 116.574 115.700 0.126 0.000 2.402 12 S HA -0.065 4.407 4.470 0.003 0.000 0.229 12 S C 1.829 176.501 174.600 0.120 0.000 1.021 12 S CA 0.954 59.220 58.200 0.111 0.000 0.974 12 S CB -0.147 63.096 63.200 0.072 0.000 0.800 12 S HN 0.241 nan 8.310 nan 0.000 0.484 13 I N 1.574 122.233 120.570 0.148 0.000 2.163 13 I HA -0.173 3.999 4.170 0.003 0.000 0.240 13 I C 2.636 178.815 176.117 0.103 0.000 1.081 13 I CA 1.234 62.657 61.300 0.205 0.000 1.353 13 I CB -0.303 37.821 38.000 0.206 0.000 1.054 13 I HN 0.192 nan 8.210 nan 0.000 0.407 14 R N 0.439 120.979 120.500 0.066 0.000 2.185 14 R HA -0.235 4.107 4.340 0.003 0.000 0.247 14 R C 1.665 177.851 176.300 -0.189 0.000 1.159 14 R CA 1.898 57.966 56.100 -0.054 0.000 0.988 14 R CB -0.308 29.946 30.300 -0.076 0.000 0.871 14 R HN 0.363 nan 8.270 nan 0.000 0.458 15 Y N 0.138 120.397 120.300 -0.067 0.000 2.457 15 Y HA 0.256 4.807 4.550 0.002 0.000 0.263 15 Y C 0.295 176.076 175.900 -0.198 0.000 1.164 15 Y CA -0.176 57.863 58.100 -0.102 0.000 1.274 15 Y CB 0.680 39.092 38.460 -0.080 0.000 1.097 15 Y HN -0.011 nan 8.280 nan 0.000 0.523 16 R N -0.162 120.203 120.500 -0.225 0.000 3.875 16 R HA -0.227 4.115 4.340 0.003 0.000 0.321 16 R C -0.708 175.194 176.300 -0.664 0.000 1.196 16 R CA 0.917 56.605 56.100 -0.686 0.000 0.868 16 R CB -2.462 27.582 30.300 -0.426 0.000 1.333 16 R HN 0.368 nan 8.270 nan 0.000 0.522 17 D N 0.330 120.543 120.400 -0.312 0.000 2.522 17 D HA 0.134 4.775 4.640 0.003 0.000 0.218 17 D C 0.758 177.025 176.300 -0.055 0.000 1.149 17 D CA -0.254 53.652 54.000 -0.157 0.000 0.981 17 D CB -0.024 40.743 40.800 -0.055 0.000 1.041 17 D HN 0.079 nan 8.370 nan 0.000 0.518 18 Y N 1.173 121.486 120.300 0.023 0.000 2.286 18 Y HA -0.022 4.530 4.550 0.003 0.000 0.293 18 Y C 2.134 178.042 175.900 0.014 0.000 1.124 18 Y CA 0.370 58.479 58.100 0.015 0.000 1.178 18 Y CB -0.117 38.343 38.460 0.001 0.000 1.010 18 Y HN 0.311 nan 8.280 nan 0.000 0.536 19 E N -0.175 120.117 120.200 0.154 0.000 2.070 19 E HA -0.185 4.167 4.350 0.003 0.000 0.197 19 E C 2.124 178.790 176.600 0.110 0.000 1.004 19 E CA 1.965 58.426 56.400 0.102 0.000 0.805 19 E CB -0.857 28.875 29.700 0.053 0.000 0.744 19 E HN 0.397 nan 8.360 nan 0.000 0.451 20 T N 1.303 115.900 114.554 0.072 0.000 2.746 20 T HA -0.124 4.228 4.350 0.003 0.000 0.267 20 T C 1.939 176.717 174.700 0.130 0.000 1.039 20 T CA 1.655 63.797 62.100 0.070 0.000 1.142 20 T CB -0.248 68.626 68.868 0.010 0.000 0.866 20 T HN 0.319 nan 8.240 nan 0.000 0.444 21 A N 0.932 123.826 122.820 0.124 0.000 1.898 21 A HA 0.019 4.341 4.320 0.003 0.000 0.216 21 A C 2.282 179.916 177.584 0.085 0.000 1.181 21 A CA 1.080 53.184 52.037 0.111 0.000 0.620 21 A CB -0.713 18.378 19.000 0.152 0.000 0.819 21 A HN 0.519 nan 8.150 nan 0.000 0.442 22 I N -1.970 118.655 120.570 0.092 0.000 2.179 22 I HA -0.227 3.945 4.170 0.003 0.000 0.242 22 I C 2.349 178.500 176.117 0.057 0.000 1.088 22 I CA 1.607 62.930 61.300 0.039 0.000 1.357 22 I CB -0.354 37.668 38.000 0.037 0.000 1.051 22 I HN 0.441 nan 8.210 nan 0.000 0.409 23 F N 1.599 121.541 119.950 -0.012 0.000 2.075 23 F HA -0.214 4.316 4.527 0.004 0.000 0.297 23 F C 2.260 178.049 175.800 -0.019 0.000 1.113 23 F CA 1.719 59.711 58.000 -0.013 0.000 1.218 23 F CB -0.281 38.714 39.000 -0.009 0.000 0.984 23 F HN -0.133 nan 8.300 nan 0.000 0.472 24 L N -0.218 121.158 121.223 0.254 0.000 2.191 24 L HA -0.209 4.132 4.340 0.003 0.000 0.212 24 L C 2.667 179.519 176.870 -0.031 0.000 1.103 24 L CA 1.000 55.910 54.840 0.117 0.000 0.769 24 L CB -1.131 40.992 42.059 0.108 0.000 0.908 24 L HN 0.296 nan 8.230 nan 0.000 0.438 25 A N 0.007 122.801 122.820 -0.042 0.000 1.897 25 A HA -0.057 4.265 4.320 0.003 0.000 0.215 25 A C 2.558 180.077 177.584 -0.109 0.000 1.181 25 A CA 1.327 53.318 52.037 -0.077 0.000 0.620 25 A CB -0.550 18.407 19.000 -0.073 0.000 0.821 25 A HN 0.359 nan 8.150 nan 0.000 0.443 26 A N -0.863 121.862 122.820 -0.158 0.000 1.978 26 A HA -0.192 4.130 4.320 0.003 0.000 0.220 26 A C 2.201 179.665 177.584 -0.199 0.000 1.170 26 A CA 1.751 53.676 52.037 -0.187 0.000 0.636 26 A CB -1.224 17.617 19.000 -0.264 0.000 0.810 26 A HN 0.610 nan 8.150 nan 0.000 0.448 27 C N -1.667 117.486 119.300 -0.246 0.000 2.446 27 C HA 0.057 4.519 4.460 0.003 0.000 0.279 27 C C 2.376 177.310 174.990 -0.094 0.000 1.366 27 C CA 0.903 59.812 59.018 -0.182 0.000 1.763 27 C CB -1.225 26.425 27.740 -0.149 0.000 1.929 27 C HN 0.607 nan 8.230 nan 0.000 0.509 28 L N 0.243 121.416 121.223 -0.083 0.000 2.270 28 L HA 0.144 4.486 4.340 0.003 0.000 0.210 28 L C 2.203 179.073 176.870 0.000 0.000 1.104 28 L CA 1.244 56.051 54.840 -0.056 0.000 0.804 28 L CB -0.666 41.329 42.059 -0.107 0.000 0.937 28 L HN 0.276 nan 8.230 nan 0.000 0.450 29 L N -0.069 121.156 121.223 0.003 0.000 2.054 29 L HA -0.286 4.056 4.340 0.003 0.000 0.220 29 L C -0.218 176.678 176.870 0.044 0.000 1.081 29 L CA 1.874 56.739 54.840 0.041 0.000 0.780 29 L CB -2.132 39.948 42.059 0.034 0.000 0.893 29 L HN 0.311 nan 8.230 nan 0.000 0.438 30 P HA -0.072 nan 4.420 nan 0.000 0.210 30 P C 1.853 179.173 177.300 0.033 0.000 1.192 30 P CA 1.190 64.302 63.100 0.020 0.000 0.913 30 P CB -0.162 31.539 31.700 0.003 0.000 0.774 31 C N -0.675 118.642 119.300 0.029 0.000 2.299 31 C HA -0.126 4.336 4.460 0.003 0.000 0.274 31 C C 1.745 176.781 174.990 0.078 0.000 1.152 31 C CA 1.875 60.918 59.018 0.042 0.000 1.787 31 C CB -2.144 25.613 27.740 0.029 0.000 1.958 31 C HN 0.322 nan 8.230 nan 0.000 0.424 32 K N 0.477 120.954 120.400 0.129 0.000 2.527 32 K HA 0.459 4.780 4.320 0.003 0.000 0.240 32 K C -1.944 174.806 176.600 0.251 0.000 0.989 32 K CA -1.058 55.367 56.287 0.229 0.000 0.985 32 K CB 0.272 33.035 32.500 0.439 0.000 1.221 32 K HN 0.358 nan 8.250 nan 0.000 0.458 33 P HA -0.120 nan 4.420 nan 0.000 0.226 33 P C 0.117 177.441 177.300 0.041 0.000 1.153 33 P CA 0.787 63.938 63.100 0.084 0.000 0.777 33 P CB 0.330 32.056 31.700 0.043 0.000 0.794 34 E N -1.884 118.285 120.200 -0.050 0.000 2.482 34 E HA -0.098 4.254 4.350 0.003 0.000 0.200 34 E C -0.032 176.352 176.600 -0.360 0.000 1.147 34 E CA 0.692 56.956 56.400 -0.226 0.000 0.912 34 E CB -0.901 28.593 29.700 -0.343 0.000 0.938 34 E HN 0.455 nan 8.360 nan 0.000 0.519 35 Y N -1.591 118.746 120.300 0.062 0.000 2.767 35 Y HA 0.266 4.820 4.550 0.006 0.000 0.254 35 Y C 1.554 177.476 175.900 0.037 0.000 1.133 35 Y CA -0.696 57.445 58.100 0.068 0.000 1.225 35 Y CB 0.389 38.871 38.460 0.037 0.000 1.312 35 Y HN -0.045 nan 8.280 nan 0.000 0.560 36 R N -0.053 120.528 120.500 0.134 0.000 2.189 36 R HA -0.153 4.189 4.340 0.003 0.000 0.223 36 R C 1.891 178.215 176.300 0.041 0.000 1.092 36 R CA 1.090 57.242 56.100 0.087 0.000 0.989 36 R CB 0.034 30.393 30.300 0.097 0.000 0.876 36 R HN 0.293 nan 8.270 nan 0.000 0.457 37 M N 0.638 120.267 119.600 0.049 0.000 2.080 37 M HA -0.163 4.319 4.480 0.003 0.000 0.260 37 M C 1.853 178.164 176.300 0.018 0.000 1.068 37 M CA 1.432 56.736 55.300 0.007 0.000 1.109 37 M CB -0.538 32.054 32.600 -0.013 0.000 1.342 37 M HN 0.247 nan 8.290 nan 0.000 0.405 38 L N -0.067 121.229 121.223 0.123 0.000 2.042 38 L HA -0.202 4.140 4.340 0.003 0.000 0.210 38 L C 2.336 179.181 176.870 -0.042 0.000 1.076 38 L CA 2.281 57.166 54.840 0.075 0.000 0.749 38 L CB -1.012 41.133 42.059 0.143 0.000 0.893 38 L HN 0.518 nan 8.230 nan 0.000 0.432 39 M N -0.947 118.609 119.600 -0.074 0.000 2.080 39 M HA -0.196 4.286 4.480 0.003 0.000 0.260 39 M C 2.316 178.475 176.300 -0.235 0.000 1.068 39 M CA 2.204 57.388 55.300 -0.193 0.000 1.109 39 M CB -0.701 31.711 32.600 -0.312 0.000 1.342 39 M HN 0.273 nan 8.290 nan 0.000 0.405 40 S N 0.530 116.109 115.700 -0.202 0.000 2.359 40 S HA -0.117 4.355 4.470 0.003 0.000 0.224 40 S C 1.899 176.385 174.600 -0.190 0.000 1.035 40 S CA 1.771 59.871 58.200 -0.166 0.000 1.018 40 S CB -0.648 62.480 63.200 -0.119 0.000 0.876 40 S HN 0.585 nan 8.310 nan 0.000 0.448 41 I N 1.056 121.451 120.570 -0.292 0.000 2.127 41 I HA -0.163 4.009 4.170 0.003 0.000 0.241 41 I C 2.190 178.217 176.117 -0.151 0.000 1.075 41 I CA 1.103 62.180 61.300 -0.371 0.000 1.334 41 I CB -0.638 37.139 38.000 -0.372 0.000 1.040 41 I HN 0.152 nan 8.210 nan 0.000 0.405 42 V N 0.637 120.464 119.914 -0.144 0.000 2.469 42 V HA -0.265 3.857 4.120 0.003 0.000 0.251 42 V C 2.395 178.360 176.094 -0.216 0.000 1.064 42 V CA 1.366 63.566 62.300 -0.167 0.000 1.066 42 V CB -0.532 31.246 31.823 -0.076 0.000 0.667 42 V HN 0.314 nan 8.190 nan 0.000 0.461 43 L N -0.966 120.162 121.223 -0.158 0.000 2.056 43 L HA -0.135 4.206 4.340 0.003 0.000 0.207 43 L C 2.243 179.011 176.870 -0.170 0.000 1.078 43 L CA 1.918 56.664 54.840 -0.156 0.000 0.749 43 L CB -1.148 40.834 42.059 -0.128 0.000 0.901 43 L HN 0.494 nan 8.230 nan 0.000 0.433 44 Y N -0.344 119.855 120.300 -0.169 0.000 2.114 44 Y HA -0.253 4.299 4.550 0.003 0.000 0.284 44 Y C 2.361 178.190 175.900 -0.119 0.000 1.143 44 Y CA 1.722 59.797 58.100 -0.042 0.000 1.135 44 Y CB -0.285 38.275 38.460 0.168 0.000 0.980 44 Y HN 0.107 nan 8.280 nan 0.000 0.499 45 L N 0.551 121.698 121.223 -0.125 0.000 2.187 45 L HA -0.279 4.063 4.340 0.003 0.000 0.213 45 L C 2.101 178.599 176.870 -0.620 0.000 1.100 45 L CA 1.757 56.353 54.840 -0.406 0.000 0.765 45 L CB -0.604 41.037 42.059 -0.697 0.000 0.904 45 L HN 0.416 nan 8.230 nan 0.000 0.437 46 N N -0.181 118.188 118.700 -0.551 0.000 2.383 46 N HA -0.032 4.709 4.740 0.003 0.000 0.192 46 N C 1.102 176.439 175.510 -0.289 0.000 1.141 46 N CA 0.592 53.464 53.050 -0.296 0.000 0.851 46 N CB 0.335 38.727 38.487 -0.159 0.000 0.976 46 N HN 0.386 nan 8.380 nan 0.000 0.465 47 G N 1.234 109.734 108.800 -0.501 0.000 2.136 47 G HA2 -0.240 3.722 3.960 0.003 0.000 0.242 47 G HA3 -0.240 3.722 3.960 0.003 0.000 0.242 47 G C -0.380 173.877 174.900 -1.072 0.000 0.989 47 G CA -0.084 44.563 45.100 -0.755 0.000 0.682 47 G HN 0.537 nan 8.290 nan 0.000 0.522 48 E N 0.235 119.950 120.200 -0.808 0.000 2.373 48 E HA 0.437 4.789 4.350 0.003 0.000 0.233 48 E C 0.621 176.972 176.600 -0.416 0.000 1.035 48 E CA -0.787 55.304 56.400 -0.515 0.000 0.930 48 E CB 0.149 29.701 29.700 -0.248 0.000 1.278 48 E HN 0.509 nan 8.360 nan 0.000 0.452 49 Y N 0.268 120.535 120.300 -0.055 0.000 2.220 49 Y HA -0.153 4.399 4.550 0.002 0.000 0.291 49 Y C 2.490 178.363 175.900 -0.046 0.000 1.129 49 Y CA 0.899 58.983 58.100 -0.027 0.000 1.161 49 Y CB -0.542 37.907 38.460 -0.020 0.000 0.997 49 Y HN 0.265 nan 8.280 nan 0.000 0.522 50 T N 0.263 114.865 114.554 0.079 0.000 2.788 50 T HA -0.144 4.208 4.350 0.003 0.000 0.268 50 T C 1.926 176.623 174.700 -0.005 0.000 1.044 50 T CA 1.406 63.525 62.100 0.031 0.000 1.139 50 T CB -0.196 68.696 68.868 0.041 0.000 0.867 50 T HN 0.285 nan 8.240 nan 0.000 0.454 51 R N 0.876 121.371 120.500 -0.007 0.000 2.075 51 R HA 0.101 4.443 4.340 0.003 0.000 0.232 51 R C 2.863 179.198 176.300 0.058 0.000 1.126 51 R CA 1.167 57.278 56.100 0.019 0.000 0.963 51 R CB -0.440 29.865 30.300 0.009 0.000 0.858 51 R HN 0.369 nan 8.270 nan 0.000 0.435 52 A N 1.180 124.009 122.820 0.015 0.000 1.933 52 A HA -0.118 4.203 4.320 0.003 0.000 0.218 52 A C 2.147 179.710 177.584 -0.036 0.000 1.175 52 A CA 1.069 53.119 52.037 0.022 0.000 0.628 52 A CB -0.468 18.569 19.000 0.061 0.000 0.814 52 A HN 0.179 nan 8.150 nan 0.000 0.444 53 L N -1.228 119.913 121.223 -0.138 0.000 2.083 53 L HA -0.198 4.144 4.340 0.003 0.000 0.209 53 L C 2.992 179.521 176.870 -0.569 0.000 1.083 53 L CA 1.830 56.424 54.840 -0.411 0.000 0.752 53 L CB -0.886 40.910 42.059 -0.438 0.000 0.899 53 L HN 0.530 nan 8.230 nan 0.000 0.433 54 F N -0.711 119.077 119.950 -0.270 0.000 2.091 54 F HA -0.293 4.236 4.527 0.003 0.000 0.299 54 F C 2.493 178.170 175.800 -0.205 0.000 1.103 54 F CA 2.330 60.211 58.000 -0.200 0.000 1.228 54 F CB -1.311 37.611 39.000 -0.130 0.000 0.984 54 F HN 0.242 nan 8.300 nan 0.000 0.477 55 H N -0.736 118.260 119.070 -0.123 0.000 2.428 55 H HA 0.013 4.570 4.556 0.002 0.000 0.296 55 H C 2.402 177.685 175.328 -0.075 0.000 1.062 55 H CA 1.541 57.545 56.048 -0.073 0.000 1.350 55 H CB -0.172 29.553 29.762 -0.061 0.000 1.403 55 H HN 0.501 nan 8.280 nan 0.000 0.533 56 L N 0.175 121.381 121.223 -0.028 0.000 2.156 56 L HA -0.155 4.187 4.340 0.003 0.000 0.208 56 L C 2.478 179.365 176.870 0.029 0.000 1.095 56 L CA 0.677 55.497 54.840 -0.033 0.000 0.770 56 L CB -0.358 41.652 42.059 -0.081 0.000 0.914 56 L HN 0.268 nan 8.230 nan 0.000 0.439 57 H N 0.506 119.584 119.070 0.013 0.000 2.422 57 H HA -0.136 4.421 4.556 0.002 0.000 0.298 57 H C 2.311 177.642 175.328 0.004 0.000 1.098 57 H CA 1.617 57.674 56.048 0.014 0.000 1.315 57 H CB -0.304 29.466 29.762 0.012 0.000 1.382 57 H HN 0.328 nan 8.280 nan 0.000 0.523 58 K N 1.155 121.621 120.400 0.110 0.000 2.525 58 K HA 0.197 4.518 4.320 0.003 0.000 0.192 58 K C 1.000 177.625 176.600 0.040 0.000 1.029 58 K CA 0.468 56.788 56.287 0.056 0.000 1.029 58 K CB -0.358 32.157 32.500 0.024 0.000 0.814 58 K HN 0.204 nan 8.250 nan 0.000 0.503 59 L N -1.169 120.082 121.223 0.045 0.000 2.256 59 L HA 0.485 4.827 4.340 0.003 0.000 0.261 59 L C -0.117 176.765 176.870 0.019 0.000 1.022 59 L CA -1.203 53.648 54.840 0.017 0.000 0.828 59 L CB 2.317 44.376 42.059 -0.001 0.000 1.374 59 L HN 0.251 nan 8.230 nan 0.000 0.436 60 N N 0.431 119.126 118.700 -0.007 0.000 2.785 60 N HA 0.137 4.878 4.740 0.003 0.000 0.224 60 N C -1.348 174.141 175.510 -0.035 0.000 1.448 60 N CA 0.045 53.090 53.050 -0.009 0.000 0.748 60 N CB 1.071 39.555 38.487 -0.005 0.000 1.385 60 N HN 0.848 nan 8.380 nan 0.000 0.538 61 T N -2.395 112.129 114.554 -0.051 0.000 2.888 61 T HA 0.299 4.651 4.350 0.003 0.000 0.288 61 T C 2.093 176.755 174.700 -0.062 0.000 1.063 61 T CA -0.498 61.556 62.100 -0.077 0.000 1.010 61 T CB 1.061 69.845 68.868 -0.140 0.000 1.214 61 T HN 0.319 nan 8.240 nan 0.000 0.533 62 C N -0.021 119.237 119.300 -0.071 0.000 2.413 62 C HA -0.036 4.426 4.460 0.003 0.000 0.276 62 C C 2.597 177.597 174.990 0.015 0.000 1.248 62 C CA 1.345 60.329 59.018 -0.057 0.000 1.742 62 C CB -2.262 25.448 27.740 -0.050 0.000 2.017 62 C HN 0.940 nan 8.230 nan 0.000 0.481 63 T N 1.875 116.414 114.554 -0.024 0.000 2.821 63 T HA -0.118 4.234 4.350 0.003 0.000 0.267 63 T C 2.165 176.960 174.700 0.159 0.000 1.046 63 T CA 2.041 64.180 62.100 0.065 0.000 1.139 63 T CB -0.457 68.308 68.868 -0.172 0.000 0.871 63 T HN 0.869 nan 8.240 nan 0.000 0.454 64 S N 1.452 117.169 115.700 0.029 0.000 2.357 64 S HA -0.036 4.435 4.470 0.003 0.000 0.221 64 S C 2.043 176.699 174.600 0.092 0.000 1.031 64 S CA 0.567 58.797 58.200 0.050 0.000 0.982 64 S CB -0.198 62.996 63.200 -0.011 0.000 0.853 64 S HN 0.127 nan 8.310 nan 0.000 0.458 65 K N 0.352 120.794 120.400 0.070 0.000 2.148 65 K HA -0.007 4.315 4.320 0.003 0.000 0.204 65 K C 1.865 178.519 176.600 0.090 0.000 1.050 65 K CA 1.212 57.540 56.287 0.068 0.000 0.942 65 K CB -0.825 31.688 32.500 0.022 0.000 0.724 65 K HN 0.628 nan 8.250 nan 0.000 0.446 66 Y N 0.467 120.766 120.300 -0.003 0.000 2.114 66 Y HA -0.268 4.283 4.550 0.003 0.000 0.284 66 Y C 2.084 177.914 175.900 -0.117 0.000 1.143 66 Y CA 1.590 59.676 58.100 -0.024 0.000 1.135 66 Y CB -0.605 37.868 38.460 0.021 0.000 0.980 66 Y HN 0.007 nan 8.280 nan 0.000 0.499 67 Y N 0.489 120.730 120.300 -0.098 0.000 2.333 67 Y HA -0.209 4.342 4.550 0.003 0.000 0.290 67 Y C 2.614 178.387 175.900 -0.213 0.000 1.144 67 Y CA 1.798 59.745 58.100 -0.254 0.000 1.228 67 Y CB -0.394 37.966 38.460 -0.166 0.000 0.985 67 Y HN 0.277 nan 8.280 nan 0.000 0.542 68 E N -0.639 119.555 120.200 -0.011 0.000 2.031 68 E HA -0.239 4.113 4.350 0.003 0.000 0.193 68 E C 2.499 179.054 176.600 -0.076 0.000 0.994 68 E CA 1.344 57.695 56.400 -0.081 0.000 0.800 68 E CB -0.223 29.500 29.700 0.038 0.000 0.752 68 E HN 0.270 nan 8.360 nan 0.000 0.447 69 S N 0.004 115.698 115.700 -0.010 0.000 2.370 69 S HA -0.146 4.326 4.470 0.003 0.000 0.226 69 S C 1.977 176.536 174.600 -0.068 0.000 1.033 69 S CA 1.037 59.254 58.200 0.027 0.000 1.011 69 S CB -0.262 62.905 63.200 -0.054 0.000 0.852 69 S HN 0.249 nan 8.310 nan 0.000 0.457 70 L N 0.532 121.592 121.223 -0.271 0.000 2.012 70 L HA -0.170 4.172 4.340 0.003 0.000 0.210 70 L C 2.766 179.616 176.870 -0.033 0.000 1.073 70 L CA 1.285 55.991 54.840 -0.223 0.000 0.748 70 L CB -0.951 40.807 42.059 -0.502 0.000 0.891 70 L HN 0.453 nan 8.230 nan 0.000 0.431 71 C N -1.280 118.015 119.300 -0.008 0.000 2.446 71 C HA -0.177 4.285 4.460 0.003 0.000 0.277 71 C C 2.717 177.665 174.990 -0.070 0.000 1.275 71 C CA 0.115 59.139 59.018 0.010 0.000 1.727 71 C CB -0.889 26.854 27.740 0.004 0.000 2.010 71 C HN 0.426 nan 8.230 nan 0.000 0.486 72 Y N 1.469 121.772 120.300 0.006 0.000 2.207 72 Y HA -0.188 4.363 4.550 0.003 0.000 0.287 72 Y C 2.521 178.391 175.900 -0.050 0.000 1.156 72 Y CA 1.695 59.786 58.100 -0.015 0.000 1.182 72 Y CB -0.697 37.766 38.460 0.006 0.000 0.979 72 Y HN 0.372 nan 8.280 nan 0.000 0.521 73 K N 0.246 120.728 120.400 0.136 0.000 2.057 73 K HA -0.163 4.159 4.320 0.003 0.000 0.206 73 K C 2.017 178.637 176.600 0.034 0.000 1.050 73 K CA 1.149 57.523 56.287 0.145 0.000 0.935 73 K CB 0.061 32.641 32.500 0.133 0.000 0.715 73 K HN 0.002 nan 8.250 nan 0.000 0.439 74 K N 1.054 121.376 120.400 -0.130 0.000 2.152 74 K HA -0.144 4.178 4.320 0.003 0.000 0.206 74 K C 1.579 178.088 176.600 -0.152 0.000 1.048 74 K CA 1.458 57.570 56.287 -0.292 0.000 0.933 74 K CB -0.036 31.887 32.500 -0.962 0.000 0.721 74 K HN 0.220 nan 8.250 nan 0.000 0.447 75 K N 0.572 120.920 120.400 -0.087 0.000 2.417 75 K HA 0.076 4.398 4.320 0.003 0.000 0.196 75 K C 0.019 176.549 176.600 -0.116 0.000 1.023 75 K CA -0.032 56.236 56.287 -0.031 0.000 1.122 75 K CB 0.236 32.770 32.500 0.056 0.000 0.850 75 K HN 0.048 nan 8.250 nan 0.000 0.521 76 K N 0.744 121.009 120.400 -0.225 0.000 3.193 76 K HA -0.192 4.129 4.320 0.003 0.000 0.294 76 K C -0.395 175.688 176.600 -0.861 0.000 1.185 76 K CA 0.917 56.786 56.287 -0.697 0.000 0.866 76 K CB -1.075 31.166 32.500 -0.432 0.000 1.227 76 K HN 0.195 nan 8.250 nan 0.000 0.467 77 D N 0.336 120.501 120.400 -0.392 0.000 2.558 77 D HA 0.054 4.695 4.640 0.003 0.000 0.221 77 D C 0.624 176.795 176.300 -0.215 0.000 1.143 77 D CA -0.119 53.717 54.000 -0.274 0.000 1.010 77 D CB 0.049 40.779 40.800 -0.118 0.000 1.068 77 D HN 0.120 nan 8.370 nan 0.000 0.511 78 Y N 1.601 121.891 120.300 -0.015 0.000 2.293 78 Y HA -0.135 4.417 4.550 0.003 0.000 0.291 78 Y C 2.678 178.541 175.900 -0.062 0.000 1.137 78 Y CA 1.319 59.409 58.100 -0.016 0.000 1.202 78 Y CB -0.885 37.583 38.460 0.015 0.000 0.990 78 Y HN 0.366 nan 8.280 nan 0.000 0.537 79 K N 1.051 121.469 120.400 0.030 0.000 2.097 79 K HA -0.135 4.186 4.320 0.003 0.000 0.205 79 K C 1.925 178.449 176.600 -0.128 0.000 1.050 79 K CA 1.718 57.983 56.287 -0.038 0.000 0.938 79 K CB -0.694 31.777 32.500 -0.049 0.000 0.718 79 K HN 0.427 nan 8.250 nan 0.000 0.442 80 K N -0.355 119.882 120.400 -0.272 0.000 2.062 80 K HA 0.114 4.436 4.320 0.003 0.000 0.205 80 K C 2.689 179.117 176.600 -0.286 0.000 1.051 80 K CA 0.828 56.812 56.287 -0.506 0.000 0.941 80 K CB -0.233 31.511 32.500 -1.261 0.000 0.719 80 K HN 0.352 nan 8.250 nan 0.000 0.440 81 A N 2.012 124.774 122.820 -0.097 0.000 1.873 81 A HA -0.221 4.101 4.320 0.003 0.000 0.218 81 A C 2.150 179.764 177.584 0.050 0.000 1.193 81 A CA 1.605 53.716 52.037 0.123 0.000 0.629 81 A CB -0.792 18.315 19.000 0.180 0.000 0.826 81 A HN 0.187 nan 8.150 nan 0.000 0.447 82 I N -0.194 120.379 120.570 0.007 0.000 2.142 82 I HA -0.286 3.886 4.170 0.003 0.000 0.240 82 I C 3.126 179.214 176.117 -0.047 0.000 1.078 82 I CA 1.934 63.213 61.300 -0.035 0.000 1.343 82 I CB -0.600 37.365 38.000 -0.058 0.000 1.046 82 I HN 0.468 nan 8.210 nan 0.000 0.405 83 K N 0.471 120.837 120.400 -0.057 0.000 2.074 83 K HA -0.209 4.112 4.320 0.003 0.000 0.209 83 K C 2.110 178.695 176.600 -0.024 0.000 1.048 83 K CA 2.244 58.499 56.287 -0.054 0.000 0.926 83 K CB -1.367 31.088 32.500 -0.074 0.000 0.713 83 K HN 0.321 nan 8.250 nan 0.000 0.444 84 S N 0.509 116.219 115.700 0.016 0.000 2.368 84 S HA -0.006 4.465 4.470 0.003 0.000 0.225 84 S C 2.043 176.645 174.600 0.003 0.000 1.030 84 S CA 1.298 59.531 58.200 0.055 0.000 0.999 84 S CB -0.241 63.053 63.200 0.156 0.000 0.844 84 S HN 0.459 nan 8.310 nan 0.000 0.459 85 L N 1.119 122.336 121.223 -0.010 0.000 2.056 85 L HA -0.090 4.252 4.340 0.003 0.000 0.207 85 L C 2.489 179.295 176.870 -0.107 0.000 1.078 85 L CA 1.198 56.010 54.840 -0.047 0.000 0.749 85 L CB -0.522 41.533 42.059 -0.006 0.000 0.901 85 L HN 0.344 nan 8.230 nan 0.000 0.433 86 E N -0.383 119.769 120.200 -0.081 0.000 2.160 86 E HA -0.192 4.160 4.350 0.003 0.000 0.195 86 E C 2.258 178.808 176.600 -0.083 0.000 0.991 86 E CA 1.311 57.663 56.400 -0.081 0.000 0.810 86 E CB -0.034 29.628 29.700 -0.064 0.000 0.742 86 E HN 0.356 nan 8.360 nan 0.000 0.466 87 S N 0.823 116.479 115.700 -0.073 0.000 2.374 87 S HA -0.191 4.280 4.470 0.003 0.000 0.227 87 S C 1.983 176.522 174.600 -0.102 0.000 1.037 87 S CA 1.038 59.197 58.200 -0.068 0.000 1.024 87 S CB -0.217 62.956 63.200 -0.045 0.000 0.861 87 S HN 0.238 nan 8.310 nan 0.000 0.456 88 I N 1.106 121.577 120.570 -0.165 0.000 2.133 88 I HA -0.150 4.022 4.170 0.003 0.000 0.238 88 I C 2.146 178.129 176.117 -0.223 0.000 1.074 88 I CA 1.148 62.296 61.300 -0.254 0.000 1.342 88 I CB -0.540 37.150 38.000 -0.517 0.000 1.053 88 I HN 0.207 nan 8.210 nan 0.000 0.404 89 L N 0.559 121.647 121.223 -0.224 0.000 2.127 89 L HA -0.204 4.138 4.340 0.003 0.000 0.211 89 L C 2.180 179.014 176.870 -0.061 0.000 1.089 89 L CA 1.492 56.263 54.840 -0.115 0.000 0.757 89 L CB -0.557 41.462 42.059 -0.067 0.000 0.899 89 L HN 0.339 nan 8.230 nan 0.000 0.434 90 E N -0.197 119.965 120.200 -0.064 0.000 2.502 90 E HA 0.026 4.377 4.350 0.003 0.000 0.194 90 E C 1.099 177.674 176.600 -0.041 0.000 1.062 90 E CA 0.416 56.791 56.400 -0.041 0.000 0.867 90 E CB 0.086 29.762 29.700 -0.039 0.000 0.888 90 E HN 0.530 nan 8.360 nan 0.000 0.510 91 G N 1.205 109.972 108.800 -0.056 0.000 2.272 91 G HA2 -0.350 3.612 3.960 0.003 0.000 0.280 91 G HA3 -0.350 3.612 3.960 0.003 0.000 0.280 91 G C 0.506 175.382 174.900 -0.040 0.000 1.067 91 G CA 0.674 45.746 45.100 -0.046 0.000 0.902 91 G HN 0.390 nan 8.290 nan 0.000 0.500 92 K N -1.287 119.085 120.400 -0.046 0.000 2.699 92 K HA 0.737 5.059 4.320 0.003 0.000 0.210 92 K C 0.708 177.285 176.600 -0.037 0.000 1.076 92 K CA 0.777 57.042 56.287 -0.036 0.000 1.109 92 K CB 0.272 32.752 32.500 -0.032 0.000 0.862 92 K HN 1.990 nan 8.250 nan 0.000 0.470 93 V N -2.330 117.558 119.914 -0.044 0.000 3.001 93 V HA 0.717 4.839 4.120 0.003 0.000 0.314 93 V C -0.800 175.270 176.094 -0.039 0.000 1.099 93 V CA -1.227 61.047 62.300 -0.043 0.000 0.989 93 V CB 2.004 33.793 31.823 -0.057 0.000 1.040 93 V HN 0.305 nan 8.190 nan 0.000 0.434 94 E N 1.505 121.681 120.200 -0.039 0.000 2.314 94 E HA 0.430 4.781 4.350 0.003 0.000 0.262 94 E C -0.553 176.021 176.600 -0.044 0.000 1.093 94 E CA -0.741 55.637 56.400 -0.036 0.000 0.908 94 E CB 0.977 30.656 29.700 -0.035 0.000 1.091 94 E HN 0.665 nan 8.360 nan 0.000 0.425 95 R N 1.166 121.646 120.500 -0.033 0.000 2.489 95 R HA 0.087 4.429 4.340 0.003 0.000 0.287 95 R C -0.370 175.900 176.300 -0.050 0.000 1.053 95 R CA -0.144 55.938 56.100 -0.030 0.000 1.036 95 R CB 0.064 30.358 30.300 -0.010 0.000 0.966 95 R HN 0.402 nan 8.270 nan 0.000 0.432 96 D N 3.262 123.617 120.400 -0.077 0.000 2.419 96 D HA 0.023 4.664 4.640 0.003 0.000 0.236 96 D C -2.076 174.205 176.300 -0.032 0.000 1.165 96 D CA -0.301 53.621 54.000 -0.131 0.000 0.882 96 D CB 0.321 40.947 40.800 -0.289 0.000 1.201 96 D HN 0.228 nan 8.370 nan 0.000 0.443 97 P HA 0.083 nan 4.420 nan 0.000 0.271 97 P C -0.865 176.460 177.300 0.042 0.000 1.218 97 P CA -0.223 62.870 63.100 -0.012 0.000 0.780 97 P CB 0.449 32.111 31.700 -0.065 0.000 0.901 98 D N 1.097 121.505 120.400 0.013 0.000 2.412 98 D HA 0.131 4.773 4.640 0.003 0.000 0.257 98 D C 0.395 176.684 176.300 -0.019 0.000 1.217 98 D CA 0.448 54.458 54.000 0.017 0.000 0.897 98 D CB 0.267 41.071 40.800 0.007 0.000 1.132 98 D HN 0.124 nan 8.370 nan 0.000 0.493 99 V N -0.193 119.716 119.914 -0.009 0.000 3.158 99 V HA 0.429 4.551 4.120 0.003 0.000 0.311 99 V C -0.074 176.039 176.094 0.030 0.000 1.181 99 V CA -1.288 60.979 62.300 -0.056 0.000 1.054 99 V CB 1.858 33.601 31.823 -0.133 0.000 1.085 99 V HN 0.267 nan 8.190 nan 0.000 0.446 100 D N 0.831 121.322 120.400 0.152 0.000 2.629 100 D HA 0.221 4.862 4.640 0.003 0.000 0.228 100 D C 1.272 177.581 176.300 0.016 0.000 1.127 100 D CA 1.164 55.231 54.000 0.111 0.000 0.855 100 D CB 1.525 42.416 40.800 0.150 0.000 1.180 100 D HN 1.012 nan 8.370 nan 0.000 0.484 101 A N 4.471 127.290 122.820 -0.003 0.000 1.978 101 A HA -0.215 4.107 4.320 0.003 0.000 0.220 101 A C 2.097 179.646 177.584 -0.060 0.000 1.170 101 A CA 1.433 53.451 52.037 -0.032 0.000 0.636 101 A CB -0.264 18.727 19.000 -0.016 0.000 0.810 101 A HN 0.728 nan 8.150 nan 0.000 0.448 102 R N -0.775 119.698 120.500 -0.044 0.000 2.148 102 R HA -0.009 4.333 4.340 0.003 0.000 0.227 102 R C 1.622 177.862 176.300 -0.099 0.000 1.103 102 R CA 1.093 57.161 56.100 -0.053 0.000 0.983 102 R CB -0.188 30.094 30.300 -0.030 0.000 0.874 102 R HN 0.439 nan 8.270 nan 0.000 0.451 103 I N 0.314 120.808 120.570 -0.127 0.000 2.480 103 I HA -0.124 4.048 4.170 0.003 0.000 0.251 103 I C 2.232 177.967 176.117 -0.637 0.000 1.124 103 I CA 1.142 62.289 61.300 -0.255 0.000 1.444 103 I CB -0.958 37.004 38.000 -0.063 0.000 1.098 103 I HN 0.096 nan 8.210 nan 0.000 0.428 104 Q N 1.348 120.838 119.800 -0.517 0.000 2.135 104 Q HA -0.219 4.123 4.340 0.003 0.000 0.204 104 Q C 2.033 177.813 176.000 -0.368 0.000 0.981 104 Q CA 1.714 57.183 55.803 -0.557 0.000 0.856 104 Q CB -0.077 28.548 28.738 -0.187 0.000 0.902 104 Q HN 0.448 nan 8.270 nan 0.000 0.425 105 E N -0.684 119.386 120.200 -0.217 0.000 2.267 105 E HA -0.186 4.166 4.350 0.003 0.000 0.197 105 E C 1.325 177.880 176.600 -0.074 0.000 0.998 105 E CA 1.137 57.475 56.400 -0.103 0.000 0.830 105 E CB -0.082 29.578 29.700 -0.068 0.000 0.751 105 E HN 0.531 nan 8.360 nan 0.000 0.491 106 M N 0.195 119.709 119.600 -0.143 0.000 2.561 106 M HA 0.099 4.580 4.480 0.003 0.000 0.238 106 M C -0.195 176.255 176.300 0.250 0.000 1.131 106 M CA 0.175 55.484 55.300 0.015 0.000 1.046 106 M CB 0.273 32.870 32.600 -0.005 0.000 1.532 106 M HN -0.119 nan 8.290 nan 0.000 0.497 107 F N 0.212 120.185 119.950 0.038 0.000 2.408 107 F HA 0.418 4.944 4.527 -0.001 0.000 0.325 107 F C 0.360 176.168 175.800 0.014 0.000 1.082 107 F CA -2.003 56.024 58.000 0.045 0.000 1.032 107 F CB 0.691 39.709 39.000 0.028 0.000 1.259 107 F HN -0.408 nan 8.300 nan 0.000 0.503 108 V N 2.020 122.058 119.914 0.206 0.000 2.407 108 V HA 0.168 4.290 4.120 0.003 0.000 0.278 108 V C -0.544 175.596 176.094 0.076 0.000 1.037 108 V CA -0.612 61.716 62.300 0.047 0.000 0.900 108 V CB 1.397 33.217 31.823 -0.006 0.000 0.983 108 V HN 0.562 nan 8.190 nan 0.000 0.459 109 D N 7.087 127.516 120.400 0.049 0.000 2.280 109 D HA 0.345 4.987 4.640 0.003 0.000 0.243 109 D C -1.794 174.602 176.300 0.159 0.000 1.129 109 D CA -2.169 51.879 54.000 0.080 0.000 0.848 109 D CB 2.203 43.032 40.800 0.048 0.000 1.107 109 D HN 0.218 nan 8.370 nan 0.000 0.471 110 P HA 0.080 nan 4.420 nan 0.000 0.236 110 P C 1.017 178.476 177.300 0.265 0.000 1.172 110 P CA 0.439 63.689 63.100 0.251 0.000 0.759 110 P CB 0.326 32.081 31.700 0.092 0.000 0.843 111 G N -0.820 108.076 108.800 0.161 0.000 2.880 111 G HA2 -0.060 3.901 3.960 0.003 0.000 0.209 111 G HA3 -0.060 3.901 3.960 0.003 0.000 0.209 111 G C 0.267 175.221 174.900 0.090 0.000 1.157 111 G CA -0.016 45.152 45.100 0.114 0.000 0.779 111 G HN 0.150 nan 8.290 nan 0.000 0.539 112 D N 0.998 121.436 120.400 0.063 0.000 2.896 112 D HA 0.161 4.802 4.640 0.003 0.000 0.240 112 D C 1.098 177.263 176.300 -0.224 0.000 1.193 112 D CA -0.056 53.930 54.000 -0.023 0.000 0.983 112 D CB 0.536 41.325 40.800 -0.020 0.000 1.074 112 D HN 0.378 nan 8.370 nan 0.000 0.496 113 E N 0.173 120.348 120.200 -0.042 0.000 2.347 113 E HA -0.146 4.205 4.350 0.003 0.000 0.196 113 E C 1.168 177.725 176.600 -0.072 0.000 1.008 113 E CA 0.585 57.019 56.400 0.055 0.000 0.852 113 E CB 0.289 30.115 29.700 0.210 0.000 0.783 113 E HN 0.391 nan 8.360 nan 0.000 0.505 114 E N 0.557 120.665 120.200 -0.154 0.000 2.070 114 E HA -0.221 4.131 4.350 0.003 0.000 0.197 114 E C 1.575 177.995 176.600 -0.299 0.000 1.004 114 E CA 1.344 57.601 56.400 -0.239 0.000 0.805 114 E CB -0.455 29.010 29.700 -0.393 0.000 0.744 114 E HN 0.255 nan 8.360 nan 0.000 0.451 115 F N -0.110 119.663 119.950 -0.295 0.000 2.171 115 F HA -0.123 4.406 4.527 0.003 0.000 0.300 115 F C 1.872 177.596 175.800 -0.125 0.000 1.090 115 F CA 0.948 58.782 58.000 -0.276 0.000 1.293 115 F CB -0.406 38.304 39.000 -0.482 0.000 1.013 115 F HN -0.028 nan 8.300 nan 0.000 0.486 116 F N 0.163 120.238 119.950 0.208 0.000 2.128 116 F HA -0.091 4.437 4.527 0.002 0.000 0.295 116 F C 2.350 178.180 175.800 0.050 0.000 1.100 116 F CA 0.744 58.833 58.000 0.147 0.000 1.260 116 F CB -1.286 37.767 39.000 0.089 0.000 1.009 116 F HN -0.093 nan 8.300 nan 0.000 0.476 117 E N 0.062 120.377 120.200 0.191 0.000 2.110 117 E HA -0.172 4.179 4.350 0.003 0.000 0.193 117 E C 2.424 179.076 176.600 0.088 0.000 0.988 117 E CA 1.299 57.759 56.400 0.099 0.000 0.804 117 E CB -0.746 29.036 29.700 0.137 0.000 0.745 117 E HN 0.334 nan 8.360 nan 0.000 0.458 118 S N 0.737 116.507 115.700 0.117 0.000 2.348 118 S HA -0.092 4.379 4.470 0.003 0.000 0.221 118 S C 1.933 176.644 174.600 0.185 0.000 1.033 118 S CA 0.615 58.927 58.200 0.187 0.000 1.010 118 S CB -0.144 63.120 63.200 0.106 0.000 0.891 118 S HN 0.206 nan 8.310 nan 0.000 0.442 119 L N 0.785 122.106 121.223 0.163 0.000 2.046 119 L HA -0.021 4.321 4.340 0.003 0.000 0.208 119 L C 2.322 179.211 176.870 0.032 0.000 1.077 119 L CA 1.380 56.300 54.840 0.133 0.000 0.747 119 L CB -0.860 41.311 42.059 0.188 0.000 0.896 119 L HN 0.373 nan 8.230 nan 0.000 0.432 120 L N 0.314 121.512 121.223 -0.041 0.000 2.127 120 L HA -0.108 4.233 4.340 0.003 0.000 0.211 120 L C 2.561 179.284 176.870 -0.244 0.000 1.089 120 L CA 1.917 56.613 54.840 -0.239 0.000 0.757 120 L CB -1.605 40.137 42.059 -0.529 0.000 0.899 120 L HN 0.254 nan 8.230 nan 0.000 0.434 121 G N -1.290 107.372 108.800 -0.229 0.000 2.404 121 G HA2 -0.241 3.720 3.960 0.003 0.000 0.215 121 G HA3 -0.241 3.720 3.960 0.003 0.000 0.215 121 G C 1.278 175.967 174.900 -0.352 0.000 1.174 121 G CA 0.670 45.414 45.100 -0.594 0.000 0.780 121 G HN 0.342 nan 8.290 nan 0.000 0.537 122 D N 0.677 121.072 120.400 -0.009 0.000 2.104 122 D HA -0.087 4.555 4.640 0.003 0.000 0.194 122 D C 2.670 178.928 176.300 -0.070 0.000 0.994 122 D CA 0.587 54.633 54.000 0.078 0.000 0.830 122 D CB -0.359 40.510 40.800 0.115 0.000 0.959 122 D HN 0.306 nan 8.370 nan 0.000 0.452 123 L N 0.220 121.389 121.223 -0.090 0.000 2.017 123 L HA -0.191 4.150 4.340 0.003 0.000 0.208 123 L C 2.768 179.562 176.870 -0.126 0.000 1.073 123 L CA 0.942 55.699 54.840 -0.138 0.000 0.745 123 L CB -0.590 41.441 42.059 -0.048 0.000 0.894 123 L HN 0.120 nan 8.230 nan 0.000 0.432 124 C N -0.601 118.656 119.300 -0.073 0.000 2.413 124 C HA -0.189 4.272 4.460 0.003 0.000 0.276 124 C C 2.991 178.012 174.990 0.053 0.000 1.236 124 C CA 1.522 60.549 59.018 0.015 0.000 1.735 124 C CB -1.002 26.762 27.740 0.040 0.000 2.031 124 C HN 0.546 nan 8.230 nan 0.000 0.474 125 T N 1.482 116.023 114.554 -0.021 0.000 2.622 125 T HA -0.160 4.192 4.350 0.003 0.000 0.266 125 T C 1.666 176.333 174.700 -0.055 0.000 1.047 125 T CA 1.438 63.536 62.100 -0.004 0.000 1.159 125 T CB -0.407 68.488 68.868 0.046 0.000 0.863 125 T HN 0.456 nan 8.240 nan 0.000 0.422 126 L N 0.741 121.857 121.223 -0.178 0.000 2.265 126 L HA -0.028 4.314 4.340 0.003 0.000 0.215 126 L C 2.532 179.242 176.870 -0.267 0.000 1.117 126 L CA 0.796 55.436 54.840 -0.333 0.000 0.782 126 L CB -0.282 41.304 42.059 -0.788 0.000 0.914 126 L HN 0.222 nan 8.230 nan 0.000 0.441 127 S N -1.023 114.597 115.700 -0.134 0.000 2.575 127 S HA 0.187 4.659 4.470 0.003 0.000 0.215 127 S C 1.308 175.998 174.600 0.150 0.000 0.966 127 S CA 0.590 58.850 58.200 0.100 0.000 0.911 127 S CB 0.123 63.437 63.200 0.190 0.000 0.780 127 S HN 0.614 nan 8.310 nan 0.000 0.514 128 G N 0.499 109.323 108.800 0.039 0.000 2.159 128 G HA2 -0.226 3.736 3.960 0.003 0.000 0.227 128 G HA3 -0.226 3.736 3.960 0.003 0.000 0.227 128 G C -0.139 174.607 174.900 -0.258 0.000 0.986 128 G CA 0.005 45.034 45.100 -0.118 0.000 0.651 128 G HN 0.561 nan 8.290 nan 0.000 0.523 129 Y N 0.181 120.465 120.300 -0.026 0.000 2.902 129 Y HA 0.552 5.104 4.550 0.003 0.000 0.353 129 Y C 1.635 177.514 175.900 -0.036 0.000 1.116 129 Y CA -0.765 57.320 58.100 -0.025 0.000 1.222 129 Y CB 0.841 39.290 38.460 -0.018 0.000 1.302 129 Y HN 0.093 nan 8.280 nan 0.000 0.590 130 R N 1.660 122.191 120.500 0.051 0.000 2.073 130 R HA -0.176 4.166 4.340 0.003 0.000 0.234 130 R C 2.148 178.461 176.300 0.022 0.000 1.134 130 R CA 2.184 58.304 56.100 0.033 0.000 0.952 130 R CB -0.487 29.823 30.300 0.017 0.000 0.850 130 R HN 0.690 nan 8.270 nan 0.000 0.433 131 E N 1.031 121.243 120.200 0.019 0.000 2.051 131 E HA -0.222 4.129 4.350 0.003 0.000 0.192 131 E C 1.889 178.467 176.600 -0.036 0.000 0.991 131 E CA 1.611 58.009 56.400 -0.002 0.000 0.799 131 E CB -0.832 28.868 29.700 0.001 0.000 0.748 131 E HN 0.723 nan 8.360 nan 0.000 0.449 132 E N -0.118 120.072 120.200 -0.017 0.000 2.077 132 E HA -0.093 4.259 4.350 0.003 0.000 0.193 132 E C 2.458 178.946 176.600 -0.186 0.000 0.989 132 E CA 1.024 57.363 56.400 -0.103 0.000 0.800 132 E CB -0.533 29.152 29.700 -0.025 0.000 0.746 132 E HN 0.469 nan 8.360 nan 0.000 0.452 133 G N 1.461 110.208 108.800 -0.089 0.000 2.446 133 G HA2 -0.276 3.686 3.960 0.003 0.000 0.217 133 G HA3 -0.276 3.686 3.960 0.003 0.000 0.217 133 G C 1.598 176.258 174.900 -0.399 0.000 1.168 133 G CA 1.070 46.034 45.100 -0.227 0.000 0.771 133 G HN 0.275 nan 8.290 nan 0.000 0.551 134 I N 1.427 121.914 120.570 -0.138 0.000 2.194 134 I HA -0.155 4.017 4.170 0.003 0.000 0.246 134 I C 3.046 179.141 176.117 -0.037 0.000 1.093 134 I CA 1.187 62.503 61.300 0.026 0.000 1.355 134 I CB -0.359 37.666 38.000 0.042 0.000 1.046 134 I HN 0.253 nan 8.210 nan 0.000 0.413 135 G N -0.330 108.380 108.800 -0.149 0.000 2.422 135 G HA2 -0.237 3.724 3.960 0.003 0.000 0.218 135 G HA3 -0.237 3.724 3.960 0.003 0.000 0.218 135 G C 1.508 176.285 174.900 -0.206 0.000 1.146 135 G CA 0.707 45.692 45.100 -0.191 0.000 0.769 135 G HN 0.389 nan 8.290 nan 0.000 0.547 136 H N -0.723 118.278 119.070 -0.116 0.000 2.363 136 H HA -0.012 4.546 4.556 0.003 0.000 0.301 136 H C 2.414 177.727 175.328 -0.025 0.000 1.074 136 H CA 1.141 57.126 56.048 -0.105 0.000 1.354 136 H CB -0.347 29.307 29.762 -0.180 0.000 1.397 136 H HN 0.365 nan 8.280 nan 0.000 0.516 137 Y N 0.735 121.092 120.300 0.095 0.000 2.165 137 Y HA -0.165 4.387 4.550 0.003 0.000 0.286 137 Y C 2.845 178.772 175.900 0.046 0.000 1.155 137 Y CA 0.450 58.571 58.100 0.035 0.000 1.164 137 Y CB -0.992 37.454 38.460 -0.024 0.000 0.978 137 Y HN -0.081 nan 8.280 nan 0.000 0.513 138 V N 0.012 120.039 119.914 0.188 0.000 2.295 138 V HA -0.308 3.813 4.120 0.003 0.000 0.246 138 V C 2.522 178.706 176.094 0.149 0.000 1.049 138 V CA 2.249 64.636 62.300 0.146 0.000 1.024 138 V CB -0.568 31.299 31.823 0.073 0.000 0.648 138 V HN 0.264 nan 8.190 nan 0.000 0.447 139 R N -0.288 120.276 120.500 0.107 0.000 2.092 139 R HA -0.140 4.202 4.340 0.003 0.000 0.231 139 R C 2.608 178.962 176.300 0.089 0.000 1.119 139 R CA 1.587 57.739 56.100 0.087 0.000 0.970 139 R CB -0.382 29.968 30.300 0.083 0.000 0.864 139 R HN 0.487 nan 8.270 nan 0.000 0.440 140 S N -0.351 115.420 115.700 0.118 0.000 2.355 140 S HA -0.177 4.295 4.470 0.003 0.000 0.222 140 S C 1.660 176.293 174.600 0.054 0.000 1.031 140 S CA 1.213 59.456 58.200 0.073 0.000 0.993 140 S CB -0.408 62.852 63.200 0.099 0.000 0.859 140 S HN 0.474 nan 8.310 nan 0.000 0.453 141 F N 2.354 122.288 119.950 -0.027 0.000 2.216 141 F HA 0.126 4.655 4.527 0.003 0.000 0.300 141 F C 2.135 177.923 175.800 -0.020 0.000 1.085 141 F CA 1.222 59.192 58.000 -0.050 0.000 1.326 141 F CB -0.924 38.042 39.000 -0.056 0.000 1.027 141 F HN 0.288 nan 8.300 nan 0.000 0.497 142 G N -0.134 108.635 108.800 -0.051 0.000 2.462 142 G HA2 -0.327 3.634 3.960 0.003 0.000 0.220 142 G HA3 -0.327 3.634 3.960 0.003 0.000 0.220 142 G C 1.693 176.497 174.900 -0.161 0.000 1.121 142 G CA 1.059 46.090 45.100 -0.116 0.000 0.758 142 G HN 0.434 nan 8.290 nan 0.000 0.559 143 K N -1.104 119.213 120.400 -0.137 0.000 2.244 143 K HA 0.244 4.566 4.320 0.003 0.000 0.200 143 K C 0.466 176.973 176.600 -0.155 0.000 1.052 143 K CA 0.760 56.976 56.287 -0.117 0.000 0.980 143 K CB 0.334 32.790 32.500 -0.073 0.000 0.838 143 K HN 0.201 nan 8.250 nan 0.000 0.481 144 S N -1.038 114.544 115.700 -0.198 0.000 2.558 144 S HA 0.219 4.690 4.470 0.003 0.000 0.277 144 S C -1.825 172.714 174.600 -0.102 0.000 1.143 144 S CA -0.951 57.161 58.200 -0.147 0.000 0.865 144 S CB 0.227 63.354 63.200 -0.122 0.000 1.102 144 S HN 0.182 nan 8.310 nan 0.000 0.454 145 F N 5.085 124.958 119.950 -0.129 0.000 2.541 145 F HA 0.576 5.105 4.527 0.002 0.000 0.378 145 F C -0.767 175.025 175.800 -0.012 0.000 1.068 145 F CA 0.382 58.395 58.000 0.022 0.000 1.199 145 F CB 0.002 39.038 39.000 0.060 0.000 1.091 145 F HN 0.494 nan 8.300 nan 0.000 0.555 146 L N 7.372 128.332 121.223 -0.438 0.000 2.371 146 L HA 0.305 4.646 4.340 0.003 0.000 0.262 146 L C 0.427 176.943 176.870 -0.589 0.000 1.006 146 L CA -0.906 53.724 54.840 -0.350 0.000 0.818 146 L CB 1.793 43.704 42.059 -0.246 0.000 1.354 146 L HN 0.658 nan 8.230 nan 0.000 0.415 147 F N 0.630 120.348 119.950 -0.387 0.000 2.134 147 F HA -0.196 4.333 4.527 0.003 0.000 0.299 147 F C 2.388 178.024 175.800 -0.274 0.000 1.097 147 F CA 2.159 59.974 58.000 -0.308 0.000 1.264 147 F CB 0.250 39.202 39.000 -0.079 0.000 1.001 147 F HN 0.543 nan 8.300 nan 0.000 0.479 148 S N 0.164 115.791 115.700 -0.120 0.000 2.368 148 S HA -0.030 4.441 4.470 0.003 0.000 0.224 148 S C -0.588 173.633 174.600 -0.632 0.000 1.029 148 S CA 1.337 59.371 58.200 -0.277 0.000 0.988 148 S CB -1.152 62.044 63.200 -0.006 0.000 0.838 148 S HN 0.213 nan 8.310 nan 0.000 0.462 149 P HA -0.029 nan 4.420 nan 0.000 0.215 149 P C 1.628 178.583 177.300 -0.574 0.000 1.157 149 P CA 0.806 63.571 63.100 -0.558 0.000 0.863 149 P CB -0.161 31.490 31.700 -0.081 0.000 0.787 150 V N 0.607 120.187 119.914 -0.557 0.000 2.255 150 V HA -0.244 3.877 4.120 0.003 0.000 0.247 150 V C 2.424 178.209 176.094 -0.515 0.000 1.051 150 V CA 1.947 63.903 62.300 -0.575 0.000 1.018 150 V CB -1.152 30.318 31.823 -0.589 0.000 0.641 150 V HN 0.133 nan 8.190 nan 0.000 0.445 151 E N 0.022 119.850 120.200 -0.621 0.000 2.150 151 E HA -0.150 4.202 4.350 0.003 0.000 0.193 151 E C 2.065 178.418 176.600 -0.410 0.000 0.985 151 E CA 0.866 56.951 56.400 -0.525 0.000 0.814 151 E CB -0.428 28.816 29.700 -0.761 0.000 0.752 151 E HN 0.626 nan 8.360 nan 0.000 0.466 152 N N 0.429 118.822 118.700 -0.512 0.000 2.250 152 N HA -0.019 4.723 4.740 0.003 0.000 0.181 152 N C 2.081 177.405 175.510 -0.310 0.000 1.017 152 N CA 0.442 53.236 53.050 -0.426 0.000 0.866 152 N CB 0.085 38.146 38.487 -0.711 0.000 0.985 152 N HN 0.168 nan 8.380 nan 0.000 0.429 153 L N 0.953 121.958 121.223 -0.364 0.000 2.072 153 L HA -0.046 4.296 4.340 0.003 0.000 0.205 153 L C 2.327 179.029 176.870 -0.280 0.000 1.079 153 L CA 0.603 55.276 54.840 -0.279 0.000 0.752 153 L CB -0.366 41.490 42.059 -0.338 0.000 0.906 153 L HN 0.100 nan 8.230 nan 0.000 0.436 154 L N -0.540 120.496 121.223 -0.311 0.000 2.017 154 L HA -0.259 4.082 4.340 0.003 0.000 0.208 154 L C 2.617 179.337 176.870 -0.250 0.000 1.073 154 L CA 0.962 55.633 54.840 -0.282 0.000 0.745 154 L CB -0.563 41.341 42.059 -0.259 0.000 0.894 154 L HN 0.252 nan 8.230 nan 0.000 0.432 155 L N -0.078 121.023 121.223 -0.204 0.000 2.081 155 L HA -0.222 4.120 4.340 0.003 0.000 0.212 155 L C 2.274 179.064 176.870 -0.133 0.000 1.080 155 L CA 1.881 56.636 54.840 -0.141 0.000 0.754 155 L CB -0.491 41.500 42.059 -0.113 0.000 0.893 155 L HN 0.222 nan 8.230 nan 0.000 0.433 156 E N -0.644 119.469 120.200 -0.145 0.000 2.479 156 E HA -0.063 4.288 4.350 0.003 0.000 0.193 156 E C 0.731 177.236 176.600 -0.157 0.000 1.049 156 E CA 0.446 56.779 56.400 -0.112 0.000 0.870 156 E CB -0.271 29.386 29.700 -0.072 0.000 0.944 156 E HN 0.581 nan 8.360 nan 0.000 0.492 157 N N 1.080 119.625 118.700 -0.257 0.000 2.713 157 N HA -0.219 4.523 4.740 0.003 0.000 0.251 157 N C 0.115 175.503 175.510 -0.204 0.000 1.117 157 N CA 0.940 53.788 53.050 -0.338 0.000 0.770 157 N CB -0.912 37.336 38.487 -0.399 0.000 1.137 157 N HN -0.043 nan 8.380 nan 0.000 0.566 158 K N -0.228 120.075 120.400 -0.162 0.000 2.500 158 K HA 0.313 4.634 4.320 0.003 0.000 0.206 158 K C -0.289 176.236 176.600 -0.124 0.000 1.034 158 K CA -0.057 56.164 56.287 -0.110 0.000 1.179 158 K CB 0.517 32.976 32.500 -0.068 0.000 0.884 158 K HN 0.246 nan 8.250 nan 0.000 0.493 159 V N 2.321 122.126 119.914 -0.181 0.000 2.572 159 V HA 0.214 4.336 4.120 0.003 0.000 0.291 159 V C -2.357 173.674 176.094 -0.105 0.000 1.039 159 V CA -1.841 60.324 62.300 -0.225 0.000 1.055 159 V CB 0.557 32.185 31.823 -0.325 0.000 0.969 159 V HN 0.206 nan 8.190 nan 0.000 0.482 160 P HA 0.453 nan 4.420 nan 0.000 0.282 160 P C -0.516 176.838 177.300 0.090 0.000 1.262 160 P CA 0.457 63.590 63.100 0.057 0.000 0.773 160 P CB 0.782 32.559 31.700 0.128 0.000 0.879 161 Q N 1.139 120.973 119.800 0.056 0.000 2.351 161 Q HA 0.696 5.038 4.340 0.003 0.000 0.273 161 Q C 0.370 176.401 176.000 0.053 0.000 1.077 161 Q CA -0.531 55.309 55.803 0.061 0.000 0.843 161 Q CB 0.650 29.409 28.738 0.035 0.000 1.367 161 Q HN 0.535 nan 8.270 nan 0.000 0.449 162 K N 0.396 120.828 120.400 0.053 0.000 2.774 162 K HA 0.374 4.695 4.320 0.003 0.000 0.297 162 K C 0.990 177.608 176.600 0.029 0.000 1.044 162 K CA 0.994 57.305 56.287 0.039 0.000 1.011 162 K CB -0.084 32.438 32.500 0.038 0.000 1.214 162 K HN 0.699 nan 8.250 nan 0.000 0.477 163 R N 0.003 120.517 120.500 0.024 0.000 2.307 163 R HA 0.095 4.436 4.340 0.003 0.000 0.200 163 R C -0.573 175.739 176.300 0.019 0.000 0.893 163 R CA 0.242 56.353 56.100 0.019 0.000 1.042 163 R CB 0.210 30.519 30.300 0.015 0.000 1.059 163 R HN 0.916 nan 8.270 nan 0.000 0.530 174 R N -0.753 119.746 120.500 -0.001 0.000 2.892 174 R HA 0.738 5.080 4.340 0.003 0.000 0.265 174 R C -0.349 175.945 176.300 -0.009 0.000 1.025 174 R CA 0.207 56.308 56.100 0.002 0.000 0.982 174 R CB 2.193 32.490 30.300 -0.004 0.000 1.185 174 R HN 1.090 nan 8.270 nan 0.000 0.484 175 G N 1.157 109.949 108.800 -0.014 0.000 2.326 175 G HA2 -0.058 3.904 3.960 0.003 0.000 0.413 175 G HA3 -0.058 3.904 3.960 0.003 0.000 0.413 175 G C -0.110 174.766 174.900 -0.040 0.000 1.444 175 G CA -0.304 44.771 45.100 -0.041 0.000 1.002 175 G HN 0.729 nan 8.290 nan 0.000 0.649 176 I N -0.003 120.526 120.570 -0.069 0.000 2.394 176 I HA -0.064 4.108 4.170 0.003 0.000 0.251 176 I C 2.563 178.652 176.117 -0.046 0.000 1.136 176 I CA 2.283 63.548 61.300 -0.058 0.000 1.425 176 I CB -0.077 37.870 38.000 -0.088 0.000 1.079 176 I HN 0.744 nan 8.210 nan 0.000 0.425 177 E N 0.766 120.864 120.200 -0.170 0.000 2.152 177 E HA -0.230 4.122 4.350 0.003 0.000 0.192 177 E C 1.499 178.117 176.600 0.030 0.000 0.983 177 E CA 1.007 57.239 56.400 -0.281 0.000 0.818 177 E CB -0.526 28.549 29.700 -1.042 0.000 0.758 177 E HN 0.579 nan 8.360 nan 0.000 0.467 178 E N 1.262 121.491 120.200 0.047 0.000 2.152 178 E HA -0.154 4.198 4.350 0.003 0.000 0.192 178 E C 1.944 178.647 176.600 0.173 0.000 0.983 178 E CA 0.992 57.497 56.400 0.175 0.000 0.818 178 E CB -0.166 29.602 29.700 0.113 0.000 0.758 178 E HN 0.612 nan 8.360 nan 0.000 0.467 179 E N 0.344 120.621 120.200 0.130 0.000 2.150 179 E HA -0.203 4.148 4.350 0.003 0.000 0.193 179 E C 2.003 178.728 176.600 0.208 0.000 0.985 179 E CA 0.587 57.067 56.400 0.133 0.000 0.814 179 E CB -0.202 29.549 29.700 0.084 0.000 0.752 179 E HN 0.299 nan 8.360 nan 0.000 0.466 180 Y N 0.586 120.967 120.300 0.136 0.000 2.242 180 Y HA -0.177 4.374 4.550 0.003 0.000 0.291 180 Y C 1.874 177.883 175.900 0.182 0.000 1.137 180 Y CA 1.529 59.742 58.100 0.188 0.000 1.181 180 Y CB -0.146 38.408 38.460 0.156 0.000 0.989 180 Y HN -0.079 nan 8.280 nan 0.000 0.527 181 V N -0.321 119.695 119.914 0.171 0.000 2.358 181 V HA -0.261 3.861 4.120 0.003 0.000 0.246 181 V C 2.400 178.497 176.094 0.005 0.000 1.047 181 V CA 1.959 64.285 62.300 0.044 0.000 1.035 181 V CB -1.006 30.961 31.823 0.240 0.000 0.658 181 V HN 0.426 nan 8.190 nan 0.000 0.452 182 S N 0.405 116.155 115.700 0.083 0.000 2.359 182 S HA -0.252 4.220 4.470 0.003 0.000 0.224 182 S C 1.747 176.394 174.600 0.079 0.000 1.035 182 S CA 1.861 60.109 58.200 0.079 0.000 1.018 182 S CB -0.510 62.746 63.200 0.093 0.000 0.876 182 S HN 0.613 nan 8.310 nan 0.000 0.448 183 D N 1.335 121.792 120.400 0.096 0.000 2.123 183 D HA -0.033 4.609 4.640 0.003 0.000 0.196 183 D C 2.201 178.664 176.300 0.272 0.000 0.992 183 D CA 1.100 55.201 54.000 0.169 0.000 0.833 183 D CB -0.537 40.337 40.800 0.123 0.000 0.954 183 D HN 0.277 nan 8.370 nan 0.000 0.455 184 S N 0.183 115.948 115.700 0.108 0.000 2.356 184 S HA -0.078 4.394 4.470 0.003 0.000 0.223 184 S C 2.201 176.807 174.600 0.010 0.000 1.032 184 S CA 0.507 58.672 58.200 -0.058 0.000 1.005 184 S CB -0.169 62.802 63.200 -0.381 0.000 0.867 184 S HN 0.265 nan 8.310 nan 0.000 0.449 185 I N 1.474 122.041 120.570 -0.006 0.000 2.179 185 I HA -0.214 3.957 4.170 0.003 0.000 0.242 185 I C 2.739 178.904 176.117 0.080 0.000 1.088 185 I CA 1.435 62.740 61.300 0.009 0.000 1.357 185 I CB -0.362 37.634 38.000 -0.006 0.000 1.051 185 I HN 0.382 nan 8.210 nan 0.000 0.409 186 E N 1.013 121.275 120.200 0.102 0.000 2.077 186 E HA -0.280 4.072 4.350 0.003 0.000 0.193 186 E C 2.230 178.898 176.600 0.113 0.000 0.989 186 E CA 1.376 57.839 56.400 0.105 0.000 0.800 186 E CB -0.157 29.615 29.700 0.120 0.000 0.746 186 E HN 0.447 nan 8.360 nan 0.000 0.452 187 F N 0.848 120.830 119.950 0.055 0.000 2.186 187 F HA -0.180 4.349 4.527 0.003 0.000 0.299 187 F C 2.252 178.002 175.800 -0.083 0.000 1.090 187 F CA 2.051 60.059 58.000 0.015 0.000 1.307 187 F CB -0.401 38.625 39.000 0.043 0.000 1.019 187 F HN 0.181 nan 8.300 nan 0.000 0.489 188 H N 0.527 119.510 119.070 -0.145 0.000 2.352 188 H HA -0.087 4.471 4.556 0.003 0.000 0.299 188 H C 2.056 177.206 175.328 -0.296 0.000 1.097 188 H CA 2.782 58.684 56.048 -0.244 0.000 1.311 188 H CB -0.416 29.269 29.762 -0.129 0.000 1.377 188 H HN 0.385 nan 8.280 nan 0.000 0.504 189 E N -0.346 119.686 120.200 -0.281 0.000 2.447 189 E HA 0.144 4.496 4.350 0.003 0.000 0.195 189 E C 1.991 178.437 176.600 -0.256 0.000 1.028 189 E CA 0.675 56.905 56.400 -0.284 0.000 0.876 189 E CB -0.306 29.353 29.700 -0.069 0.000 0.885 189 E HN 0.668 nan 8.360 nan 0.000 0.500 190 S N -1.187 114.346 115.700 -0.277 0.000 2.589 190 S HA 0.268 4.740 4.470 0.003 0.000 0.235 190 S C 0.909 175.333 174.600 -0.293 0.000 1.051 190 S CA 0.552 58.629 58.200 -0.206 0.000 0.978 190 S CB 0.192 63.344 63.200 -0.081 0.000 0.929 190 S HN 0.653 nan 8.310 nan 0.000 0.523 191 L N 2.062 122.894 121.223 -0.652 0.000 3.976 191 L HA -0.145 4.196 4.340 0.003 0.000 0.418 191 L C 0.644 177.434 176.870 -0.133 0.000 1.177 191 L CA 0.802 55.143 54.840 -0.832 0.000 0.968 191 L CB -3.073 38.738 42.059 -0.414 0.000 1.933 191 L HN 0.568 nan 8.230 nan 0.000 0.976 192 S N 0.367 116.106 115.700 0.065 0.000 2.670 192 S HA 0.225 4.697 4.470 0.003 0.000 0.308 192 S C -0.523 174.297 174.600 0.367 0.000 1.232 192 S CA -0.463 57.876 58.200 0.231 0.000 1.126 192 S CB 0.707 64.038 63.200 0.218 0.000 0.897 192 S HN 0.220 nan 8.310 nan 0.000 0.508 193 P HA -0.079 nan 4.420 nan 0.000 0.220 193 P C 1.645 179.054 177.300 0.181 0.000 1.148 193 P CA 1.085 64.328 63.100 0.238 0.000 0.803 193 P CB -0.107 31.688 31.700 0.157 0.000 0.782 194 S N -1.069 114.721 115.700 0.150 0.000 2.402 194 S HA -0.110 4.361 4.470 0.003 0.000 0.229 194 S C 1.843 176.513 174.600 0.116 0.000 1.021 194 S CA 0.896 59.160 58.200 0.106 0.000 0.974 194 S CB -1.366 61.882 63.200 0.081 0.000 0.800 194 S HN -0.076 nan 8.310 nan 0.000 0.484 195 L N 1.702 123.036 121.223 0.184 0.000 2.027 195 L HA 0.098 4.440 4.340 0.003 0.000 0.206 195 L C 2.756 179.727 176.870 0.169 0.000 1.074 195 L CA 1.058 56.006 54.840 0.180 0.000 0.745 195 L CB -1.200 41.059 42.059 0.333 0.000 0.898 195 L HN 0.237 nan 8.230 nan 0.000 0.433 196 V N 0.172 120.233 119.914 0.245 0.000 2.332 196 V HA -0.318 3.803 4.120 0.003 0.000 0.248 196 V C 2.943 179.128 176.094 0.151 0.000 1.055 196 V CA 2.326 64.754 62.300 0.213 0.000 1.038 196 V CB -1.254 30.697 31.823 0.214 0.000 0.651 196 V HN 0.584 nan 8.190 nan 0.000 0.450 197 K N 0.535 121.002 120.400 0.112 0.000 2.148 197 K HA -0.149 4.173 4.320 0.003 0.000 0.204 197 K C 2.191 178.802 176.600 0.019 0.000 1.050 197 K CA 1.741 58.064 56.287 0.059 0.000 0.942 197 K CB -0.552 31.976 32.500 0.047 0.000 0.724 197 K HN 0.606 nan 8.250 nan 0.000 0.446 198 K N -1.119 119.284 120.400 0.005 0.000 2.057 198 K HA -0.133 4.189 4.320 0.003 0.000 0.207 198 K C 1.636 178.153 176.600 -0.137 0.000 1.049 198 K CA 1.751 57.982 56.287 -0.094 0.000 0.931 198 K CB -0.246 32.160 32.500 -0.157 0.000 0.714 198 K HN 0.519 nan 8.250 nan 0.000 0.440 199 Y N 0.146 120.395 120.300 -0.084 0.000 2.511 199 Y HA 0.088 4.639 4.550 0.003 0.000 0.279 199 Y C 2.134 178.059 175.900 0.041 0.000 1.157 199 Y CA 0.341 58.435 58.100 -0.010 0.000 1.300 199 Y CB 0.119 38.466 38.460 -0.188 0.000 1.052 199 Y HN 0.086 nan 8.280 nan 0.000 0.529 200 M N 0.423 120.091 119.600 0.113 0.000 2.296 200 M HA -0.185 4.297 4.480 0.003 0.000 0.265 200 M C 2.186 178.468 176.300 -0.030 0.000 1.064 200 M CA 1.977 57.307 55.300 0.051 0.000 1.109 200 M CB 0.056 32.676 32.600 0.033 0.000 1.396 200 M HN 0.404 nan 8.290 nan 0.000 0.430 201 E N -0.848 119.270 120.200 -0.137 0.000 2.358 201 E HA -0.122 4.230 4.350 0.003 0.000 0.195 201 E C 0.451 176.793 176.600 -0.431 0.000 1.010 201 E CA 0.862 57.074 56.400 -0.313 0.000 0.856 201 E CB -0.705 28.726 29.700 -0.448 0.000 0.795 201 E HN 0.718 nan 8.360 nan 0.000 0.504 202 H N -0.502 118.564 119.070 -0.008 0.000 2.421 202 H HA 0.452 5.010 4.556 0.003 0.000 0.241 202 H C -1.004 174.340 175.328 0.028 0.000 1.428 202 H CA -0.248 55.805 56.048 0.009 0.000 1.136 202 H CB 0.116 29.884 29.762 0.009 0.000 1.612 202 H HN 0.142 nan 8.280 nan 0.000 0.537 203 V N 2.729 122.676 119.914 0.055 0.000 2.482 203 V HA 0.243 4.364 4.120 0.003 0.000 0.295 203 V C -2.187 173.909 176.094 0.003 0.000 1.026 203 V CA -1.730 60.577 62.300 0.011 0.000 0.856 203 V CB 2.216 34.029 31.823 -0.017 0.000 1.001 203 V HN 0.267 nan 8.190 nan 0.000 0.424 204 P HA 0.663 nan 4.420 nan 0.000 0.274 204 P C 0.434 177.770 177.300 0.060 0.000 1.231 204 P CA 0.514 63.620 63.100 0.011 0.000 0.790 204 P CB 1.129 32.851 31.700 0.035 0.000 0.951 205 G N 0.399 109.242 108.800 0.070 0.000 2.260 205 G HA2 -0.151 3.810 3.960 0.003 0.000 0.250 205 G HA3 -0.151 3.810 3.960 0.003 0.000 0.250 205 G C 0.446 175.484 174.900 0.229 0.000 1.340 205 G CA -0.221 44.969 45.100 0.150 0.000 1.056 205 G HN 0.531 nan 8.290 nan 0.000 0.471 206 I N 1.444 122.161 120.570 0.244 0.000 2.335 206 I HA -0.033 4.139 4.170 0.003 0.000 0.251 206 I C 2.496 178.876 176.117 0.439 0.000 1.129 206 I CA 2.662 64.155 61.300 0.321 0.000 1.402 206 I CB -0.383 37.723 38.000 0.177 0.000 1.069 206 I HN 0.712 nan 8.210 nan 0.000 0.424 207 G N -0.383 108.644 108.800 0.378 0.000 2.432 207 G HA2 -0.239 3.723 3.960 0.003 0.000 0.219 207 G HA3 -0.239 3.723 3.960 0.003 0.000 0.219 207 G C 1.616 176.602 174.900 0.143 0.000 1.135 207 G CA 0.873 46.200 45.100 0.377 0.000 0.767 207 G HN 0.486 nan 8.290 nan 0.000 0.550 208 S N 0.258 115.903 115.700 -0.092 0.000 2.370 208 S HA -0.145 4.327 4.470 0.003 0.000 0.226 208 S C 2.027 176.218 174.600 -0.682 0.000 1.033 208 S CA 1.349 59.176 58.200 -0.621 0.000 1.011 208 S CB -0.455 62.053 63.200 -1.154 0.000 0.852 208 S HN 0.545 nan 8.310 nan 0.000 0.457 209 Y N 0.250 120.456 120.300 -0.156 0.000 2.153 209 Y HA -0.001 4.551 4.550 0.003 0.000 0.289 209 Y C 2.188 178.188 175.900 0.166 0.000 1.127 209 Y CA 0.912 59.114 58.100 0.170 0.000 1.131 209 Y CB -0.737 37.898 38.460 0.292 0.000 0.995 209 Y HN 0.202 nan 8.280 nan 0.000 0.505 210 F N 0.608 120.691 119.950 0.221 0.000 2.046 210 F HA -0.270 4.258 4.527 0.003 0.000 0.297 210 F C 2.070 177.738 175.800 -0.221 0.000 1.123 210 F CA 1.406 59.340 58.000 -0.109 0.000 1.199 210 F CB -0.402 38.270 39.000 -0.548 0.000 0.972 210 F HN -0.090 nan 8.300 nan 0.000 0.474 211 I N -0.202 120.392 120.570 0.040 0.000 2.264 211 I HA -0.272 3.900 4.170 0.003 0.000 0.248 211 I C 2.494 178.488 176.117 -0.205 0.000 1.111 211 I CA 1.312 62.555 61.300 -0.095 0.000 1.382 211 I CB -1.954 36.037 38.000 -0.016 0.000 1.060 211 I HN 0.137 nan 8.210 nan 0.000 0.418 212 S N 1.308 116.928 115.700 -0.134 0.000 2.356 212 S HA -0.149 4.323 4.470 0.003 0.000 0.223 212 S C 1.778 176.319 174.600 -0.097 0.000 1.032 212 S CA 1.328 59.495 58.200 -0.057 0.000 1.005 212 S CB -0.291 63.007 63.200 0.163 0.000 0.867 212 S HN 0.476 nan 8.310 nan 0.000 0.449 213 N N 1.863 120.493 118.700 -0.117 0.000 2.166 213 N HA 0.012 4.754 4.740 0.003 0.000 0.186 213 N C 1.827 177.174 175.510 -0.272 0.000 1.019 213 N CA 1.194 54.148 53.050 -0.161 0.000 0.856 213 N CB -0.706 37.654 38.487 -0.211 0.000 0.993 213 N HN 0.399 nan 8.380 nan 0.000 0.426 214 A N 1.210 123.735 122.820 -0.492 0.000 1.873 214 A HA -0.104 4.218 4.320 0.003 0.000 0.218 214 A C 2.381 179.835 177.584 -0.217 0.000 1.193 214 A CA 2.302 54.033 52.037 -0.510 0.000 0.629 214 A CB -1.080 17.476 19.000 -0.740 0.000 0.826 214 A HN 0.321 nan 8.150 nan 0.000 0.447 215 A N -0.615 122.024 122.820 -0.301 0.000 1.978 215 A HA -0.213 4.109 4.320 0.003 0.000 0.220 215 A C 2.268 179.754 177.584 -0.163 0.000 1.170 215 A CA 1.929 53.651 52.037 -0.524 0.000 0.636 215 A CB -0.504 17.318 19.000 -1.963 0.000 0.810 215 A HN 0.606 nan 8.150 nan 0.000 0.448 216 R N -0.917 119.566 120.500 -0.028 0.000 2.062 216 R HA -0.134 4.207 4.340 0.003 0.000 0.229 216 R C 2.379 178.801 176.300 0.203 0.000 1.128 216 R CA 1.517 57.750 56.100 0.221 0.000 0.960 216 R CB -0.251 30.144 30.300 0.158 0.000 0.855 216 R HN 0.372 nan 8.270 nan 0.000 0.432 217 R N 0.017 120.561 120.500 0.072 0.000 2.083 217 R HA -0.174 4.168 4.340 0.003 0.000 0.237 217 R C 1.893 178.217 176.300 0.040 0.000 1.137 217 R CA 1.878 57.995 56.100 0.028 0.000 0.951 217 R CB -1.068 29.200 30.300 -0.053 0.000 0.851 217 R HN 0.306 nan 8.270 nan 0.000 0.434 218 Y N -0.451 119.927 120.300 0.130 0.000 2.165 218 Y HA -0.184 4.368 4.550 0.003 0.000 0.286 218 Y C 2.076 178.059 175.900 0.138 0.000 1.155 218 Y CA 1.671 59.834 58.100 0.104 0.000 1.164 218 Y CB -0.891 37.631 38.460 0.102 0.000 0.978 218 Y HN 0.123 nan 8.280 nan 0.000 0.513 219 F N 1.363 121.466 119.950 0.257 0.000 2.075 219 F HA -0.249 4.280 4.527 0.003 0.000 0.297 219 F C 1.949 177.827 175.800 0.130 0.000 1.113 219 F CA 1.721 59.844 58.000 0.205 0.000 1.218 219 F CB -0.505 38.644 39.000 0.249 0.000 0.984 219 F HN -0.018 nan 8.300 nan 0.000 0.472 220 N N 0.733 119.597 118.700 0.273 0.000 2.334 220 N HA -0.166 4.576 4.740 0.003 0.000 0.187 220 N C 1.592 177.100 175.510 -0.003 0.000 1.016 220 N CA 1.314 54.439 53.050 0.126 0.000 0.879 220 N CB -0.483 38.095 38.487 0.151 0.000 0.965 220 N HN 0.396 nan 8.380 nan 0.000 0.438 221 L N -1.255 119.966 121.223 -0.003 0.000 2.607 221 L HA 0.229 4.571 4.340 0.003 0.000 0.228 221 L C 1.364 178.198 176.870 -0.060 0.000 1.123 221 L CA 0.250 55.073 54.840 -0.029 0.000 0.890 221 L CB -0.148 41.905 42.059 -0.010 0.000 1.103 221 L HN 0.211 nan 8.230 nan 0.000 0.468 222 G N 0.599 109.316 108.800 -0.137 0.000 2.199 222 G HA2 -0.322 3.639 3.960 0.003 0.000 0.254 222 G HA3 -0.322 3.639 3.960 0.003 0.000 0.254 222 G C 0.522 175.364 174.900 -0.096 0.000 0.982 222 G CA 0.052 45.046 45.100 -0.176 0.000 0.632 222 G HN 0.337 nan 8.290 nan 0.000 0.529 223 M N 1.750 121.344 119.600 -0.010 0.000 3.442 223 M HA 0.235 4.717 4.480 0.003 0.000 0.232 223 M C 1.152 177.473 176.300 0.035 0.000 1.508 223 M CA -0.135 55.176 55.300 0.018 0.000 1.647 223 M CB -0.249 32.394 32.600 0.072 0.000 1.126 223 M HN 0.056 nan 8.290 nan 0.000 0.557 224 N N 1.716 120.429 118.700 0.022 0.000 2.309 224 N HA -0.120 4.621 4.740 0.003 0.000 0.182 224 N C 0.778 176.341 175.510 0.089 0.000 1.018 224 N CA 1.235 54.346 53.050 0.102 0.000 0.876 224 N CB -0.032 38.504 38.487 0.082 0.000 0.972 224 N HN 0.542 nan 8.380 nan 0.000 0.434 225 D N 0.823 121.231 120.400 0.013 0.000 2.084 225 D HA -0.106 4.536 4.640 0.003 0.000 0.194 225 D C 2.300 178.563 176.300 -0.063 0.000 0.990 225 D CA 2.259 56.251 54.000 -0.014 0.000 0.826 225 D CB -0.385 40.393 40.800 -0.037 0.000 0.971 225 D HN 0.388 nan 8.370 nan 0.000 0.453 226 K N 0.654 120.935 120.400 -0.198 0.000 2.097 226 K HA -0.043 4.279 4.320 0.003 0.000 0.205 226 K C 2.207 178.636 176.600 -0.285 0.000 1.050 226 K CA 1.490 57.525 56.287 -0.419 0.000 0.938 226 K CB -1.152 30.729 32.500 -1.031 0.000 0.718 226 K HN 0.122 nan 8.250 nan 0.000 0.442 227 S N 0.247 115.912 115.700 -0.058 0.000 2.359 227 S HA -0.201 4.270 4.470 0.003 0.000 0.223 227 S C 2.537 177.295 174.600 0.263 0.000 1.039 227 S CA 2.805 61.128 58.200 0.205 0.000 1.042 227 S CB -0.442 63.033 63.200 0.457 0.000 0.915 227 S HN 0.779 nan 8.310 nan 0.000 0.439 228 K N 0.833 121.401 120.400 0.280 0.000 2.097 228 K HA 0.328 4.650 4.320 0.003 0.000 0.205 228 K C 2.355 179.063 176.600 0.181 0.000 1.050 228 K CA 1.535 58.003 56.287 0.300 0.000 0.938 228 K CB -1.543 31.069 32.500 0.187 0.000 0.718 228 K HN 0.626 nan 8.250 nan 0.000 0.442 229 A N 0.783 123.646 122.820 0.072 0.000 1.851 229 A HA -0.175 4.146 4.320 0.003 0.000 0.216 229 A C 2.665 180.266 177.584 0.029 0.000 1.195 229 A CA 1.822 53.876 52.037 0.029 0.000 0.622 229 A CB -1.258 17.726 19.000 -0.026 0.000 0.831 229 A HN 0.645 nan 8.150 nan 0.000 0.444 230 C N -1.805 117.482 119.300 -0.021 0.000 2.413 230 C HA -0.129 4.333 4.460 0.003 0.000 0.277 230 C C 2.480 177.432 174.990 -0.064 0.000 1.228 230 C CA 1.090 60.062 59.018 -0.075 0.000 1.731 230 C CB -1.779 25.872 27.740 -0.148 0.000 2.042 230 C HN 0.611 nan 8.230 nan 0.000 0.468 231 F N 1.458 121.450 119.950 0.069 0.000 2.102 231 F HA -0.067 4.462 4.527 0.003 0.000 0.298 231 F C 2.705 178.529 175.800 0.040 0.000 1.105 231 F CA 1.965 59.998 58.000 0.055 0.000 1.239 231 F CB -1.351 37.682 39.000 0.055 0.000 0.991 231 F HN 0.366 nan 8.300 nan 0.000 0.474 232 E N 0.725 121.063 120.200 0.231 0.000 2.085 232 E HA -0.223 4.128 4.350 0.003 0.000 0.194 232 E C 1.982 178.636 176.600 0.089 0.000 0.994 232 E CA 1.570 58.050 56.400 0.133 0.000 0.801 232 E CB -1.305 28.454 29.700 0.099 0.000 0.743 232 E HN 0.392 nan 8.360 nan 0.000 0.453 233 L N 0.550 121.814 121.223 0.067 0.000 1.971 233 L HA -0.164 4.178 4.340 0.003 0.000 0.215 233 L C 2.669 179.559 176.870 0.033 0.000 1.072 233 L CA 2.520 57.383 54.840 0.038 0.000 0.758 233 L CB -0.738 41.334 42.059 0.020 0.000 0.889 233 L HN 0.238 nan 8.230 nan 0.000 0.433 234 V N -0.088 119.847 119.914 0.034 0.000 2.343 234 V HA -0.286 3.836 4.120 0.003 0.000 0.247 234 V C 2.839 178.971 176.094 0.064 0.000 1.051 234 V CA 1.937 64.245 62.300 0.015 0.000 1.036 234 V CB -1.076 30.739 31.823 -0.013 0.000 0.654 234 V HN 0.464 nan 8.190 nan 0.000 0.451 235 R N 0.233 120.794 120.500 0.101 0.000 2.139 235 R HA -0.166 4.176 4.340 0.003 0.000 0.243 235 R C 2.374 178.713 176.300 0.064 0.000 1.145 235 R CA 1.861 58.017 56.100 0.093 0.000 0.976 235 R CB -0.913 29.442 30.300 0.092 0.000 0.866 235 R HN 0.878 nan 8.270 nan 0.000 0.449 236 R N 0.191 120.722 120.500 0.051 0.000 2.087 236 R HA 0.198 4.540 4.340 0.003 0.000 0.216 236 R C 2.019 178.337 176.300 0.029 0.000 1.114 236 R CA 0.719 56.841 56.100 0.037 0.000 1.002 236 R CB -0.207 30.112 30.300 0.031 0.000 0.903 236 R HN 0.189 nan 8.270 nan 0.000 0.445 237 K N 0.312 120.725 120.400 0.022 0.000 2.459 237 K HA -0.002 4.320 4.320 0.003 0.000 0.193 237 K C -0.212 176.398 176.600 0.016 0.000 1.030 237 K CA 0.639 56.934 56.287 0.013 0.000 1.026 237 K CB 0.289 32.790 32.500 0.001 0.000 0.809 237 K HN 0.083 nan 8.250 nan 0.000 0.504 238 D N -0.815 119.603 120.400 0.029 0.000 3.449 238 D HA 0.099 4.741 4.640 0.003 0.000 0.262 238 D C -2.426 173.934 176.300 0.100 0.000 1.343 238 D CA -1.329 52.703 54.000 0.053 0.000 0.787 238 D CB 0.767 41.573 40.800 0.011 0.000 1.412 238 D HN -0.202 nan 8.370 nan 0.000 0.652 239 P HA -0.050 nan 4.420 nan 0.000 0.218 239 P C 1.456 178.810 177.300 0.091 0.000 1.148 239 P CA 1.007 64.155 63.100 0.081 0.000 0.822 239 P CB 0.204 31.936 31.700 0.053 0.000 0.784 240 M N -3.242 116.411 119.600 0.089 0.000 2.556 240 M HA 0.082 4.564 4.480 0.003 0.000 0.245 240 M C 1.612 177.958 176.300 0.075 0.000 1.128 240 M CA 0.589 55.928 55.300 0.065 0.000 1.069 240 M CB -0.529 32.099 32.600 0.046 0.000 1.469 240 M HN -0.161 nan 8.290 nan 0.000 0.494 241 F N 1.682 121.619 119.950 -0.023 0.000 2.051 241 F HA -0.053 4.476 4.527 0.003 0.000 0.296 241 F C 1.395 177.174 175.800 -0.036 0.000 1.122 241 F CA 1.175 59.143 58.000 -0.054 0.000 1.201 241 F CB -0.476 38.471 39.000 -0.088 0.000 0.978 241 F HN 0.025 nan 8.300 nan 0.000 0.472 242 L N 0.000 121.357 121.223 0.223 0.000 2.949 242 L HA 0.000 4.342 4.340 0.003 0.000 0.249 242 L CA 0.000 54.904 54.840 0.106 0.000 0.813 242 L CB 0.000 42.181 42.059 0.203 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502