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 2r3r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.112 0.000 0.988 1 M CB 0.000 32.334 32.600 -0.444 0.000 1.302 2 E N -0.122 120.045 120.200 -0.055 0.000 2.515 2 E HA -0.068 4.285 4.350 0.006 0.000 0.201 2 E C 0.491 177.028 176.600 -0.105 0.000 1.071 2 E CA 0.813 57.174 56.400 -0.065 0.000 0.880 2 E CB -0.432 29.232 29.700 -0.060 0.000 0.828 2 E HN 0.528 nan 8.360 nan 0.000 0.540 3 N N -0.087 118.514 118.700 -0.165 0.000 2.398 3 N HA 0.076 4.820 4.740 0.006 0.000 0.188 3 N C -0.710 174.405 175.510 -0.658 0.000 1.122 3 N CA 0.303 53.111 53.050 -0.403 0.000 0.866 3 N CB 0.195 38.366 38.487 -0.526 0.000 0.970 3 N HN 0.080 nan 8.380 nan 0.000 0.462 4 F N 0.259 120.151 119.950 -0.096 0.000 2.551 4 F HA 0.341 4.871 4.527 0.005 0.000 0.316 4 F C 0.249 175.994 175.800 -0.091 0.000 1.089 4 F CA -1.021 56.926 58.000 -0.089 0.000 0.915 4 F CB 1.813 40.751 39.000 -0.103 0.000 1.186 4 F HN -0.295 nan 8.300 nan 0.000 0.456 5 Q N 2.958 122.825 119.800 0.111 0.000 2.348 5 Q HA 0.351 4.694 4.340 0.006 0.000 0.265 5 Q C -1.014 175.014 176.000 0.046 0.000 0.998 5 Q CA -0.638 55.188 55.803 0.039 0.000 0.831 5 Q CB 1.128 29.872 28.738 0.010 0.000 1.251 5 Q HN 0.477 nan 8.270 nan 0.000 0.456 6 K N 2.272 122.675 120.400 0.005 0.000 2.382 6 K HA 0.089 4.412 4.320 0.006 0.000 0.275 6 K C 0.051 176.690 176.600 0.065 0.000 1.009 6 K CA -0.152 56.145 56.287 0.017 0.000 0.970 6 K CB 1.043 33.473 32.500 -0.116 0.000 0.934 6 K HN 0.499 nan 8.250 nan 0.000 0.479 7 V N 1.779 121.753 119.914 0.101 0.000 2.690 7 V HA -0.012 4.111 4.120 0.006 0.000 0.240 7 V C 0.235 176.391 176.094 0.103 0.000 1.078 7 V CA 0.945 63.283 62.300 0.063 0.000 1.102 7 V CB -0.017 31.803 31.823 -0.005 0.000 0.800 7 V HN 0.991 nan 8.190 nan 0.000 0.479 8 E N -0.289 120.005 120.200 0.157 0.000 2.403 8 E HA 0.262 4.615 4.350 0.006 0.000 0.280 8 E C -1.132 175.462 176.600 -0.011 0.000 1.101 8 E CA -0.834 55.636 56.400 0.117 0.000 0.856 8 E CB 1.459 31.185 29.700 0.043 0.000 1.303 8 E HN 0.075 nan 8.360 nan 0.000 0.441 9 K N 2.069 122.314 120.400 -0.259 0.000 2.322 9 K HA 0.287 4.610 4.320 0.006 0.000 0.283 9 K C 0.692 177.134 176.600 -0.264 0.000 1.042 9 K CA -0.122 55.769 56.287 -0.660 0.000 0.958 9 K CB 0.477 32.633 32.500 -0.573 0.000 0.984 9 K HN 0.612 nan 8.250 nan 0.000 0.473 10 I N 0.065 120.509 120.570 -0.211 0.000 4.154 10 I HA 0.447 4.621 4.170 0.006 0.000 0.334 10 I C 0.283 176.361 176.117 -0.065 0.000 1.371 10 I CA -0.534 60.729 61.300 -0.061 0.000 1.110 10 I CB 0.957 38.991 38.000 0.058 0.000 1.085 10 I HN 0.626 nan 8.210 nan 0.000 0.398 11 G N 0.925 109.664 108.800 -0.102 0.000 2.377 11 G HA2 0.270 4.234 3.960 0.006 0.000 0.297 11 G HA3 0.270 4.234 3.960 0.006 0.000 0.297 11 G C -1.939 172.945 174.900 -0.027 0.000 1.547 11 G CA -0.661 44.404 45.100 -0.058 0.000 0.833 11 G HN 0.141 nan 8.290 nan 0.000 0.583 12 E N 0.101 120.309 120.200 0.013 0.000 2.121 12 E HA 0.514 4.867 4.350 0.006 0.000 0.255 12 E C 0.748 177.416 176.600 0.113 0.000 0.906 12 E CA -0.395 56.075 56.400 0.116 0.000 0.745 12 E CB 1.199 30.922 29.700 0.039 0.000 1.155 12 E HN 0.744 nan 8.360 nan 0.000 0.424 13 G N 1.271 110.156 108.800 0.141 0.000 2.580 13 G HA2 0.010 3.973 3.960 0.006 0.000 0.278 13 G HA3 0.010 3.973 3.960 0.006 0.000 0.278 13 G C 0.948 175.866 174.900 0.029 0.000 1.212 13 G CA -0.308 44.819 45.100 0.045 0.000 0.939 13 G HN 0.441 nan 8.290 nan 0.000 0.513 14 T N -0.215 114.229 114.554 -0.183 0.000 2.684 14 T HA -0.176 4.177 4.350 0.006 0.000 0.267 14 T C 1.745 176.210 174.700 -0.392 0.000 1.036 14 T CA 1.985 63.835 62.100 -0.417 0.000 1.148 14 T CB -0.320 68.006 68.868 -0.903 0.000 0.863 14 T HN 0.499 nan 8.240 nan 0.000 0.436 15 Y N 0.807 121.134 120.300 0.044 0.000 2.478 15 Y HA 0.512 5.066 4.550 0.006 0.000 0.261 15 Y C 1.444 177.164 175.900 -0.300 0.000 1.127 15 Y CA -0.315 57.739 58.100 -0.077 0.000 1.288 15 Y CB 0.321 38.699 38.460 -0.137 0.000 1.084 15 Y HN 0.360 nan 8.280 nan 0.000 0.530 16 G N -0.938 107.642 108.800 -0.367 0.000 2.315 16 G HA2 0.272 4.235 3.960 0.006 0.000 0.294 16 G HA3 0.272 4.235 3.960 0.006 0.000 0.294 16 G C -1.802 172.708 174.900 -0.650 0.000 1.300 16 G CA -0.748 43.680 45.100 -1.120 0.000 0.843 16 G HN -0.126 nan 8.290 nan 0.000 0.527 17 V N -0.427 119.188 119.914 -0.498 0.000 2.811 17 V HA 0.533 4.656 4.120 0.006 0.000 0.302 17 V C 0.087 176.236 176.094 0.091 0.000 1.063 17 V CA -0.106 62.202 62.300 0.012 0.000 1.088 17 V CB 1.244 33.207 31.823 0.233 0.000 0.982 17 V HN 0.796 nan 8.190 nan 0.000 0.485 18 V N 7.333 127.272 119.914 0.040 0.000 2.409 18 V HA 0.478 4.601 4.120 0.006 0.000 0.291 18 V C -0.942 175.142 176.094 -0.018 0.000 1.020 18 V CA -0.632 61.715 62.300 0.079 0.000 0.848 18 V CB 1.304 33.148 31.823 0.035 0.000 0.990 18 V HN 0.802 nan 8.190 nan 0.000 0.430 19 Y N 2.422 122.756 120.300 0.055 0.000 2.468 19 Y HA 0.490 5.043 4.550 0.004 0.000 0.342 19 Y C 0.353 176.285 175.900 0.053 0.000 1.021 19 Y CA -0.879 57.249 58.100 0.047 0.000 1.079 19 Y CB 1.859 40.332 38.460 0.022 0.000 1.226 19 Y HN 0.518 nan 8.280 nan 0.000 0.460 20 K N 2.108 122.606 120.400 0.162 0.000 2.276 20 K HA 0.759 5.082 4.320 0.006 0.000 0.283 20 K C -1.093 175.529 176.600 0.037 0.000 1.044 20 K CA -0.148 56.157 56.287 0.030 0.000 0.944 20 K CB 0.419 32.840 32.500 -0.132 0.000 1.012 20 K HN 0.798 nan 8.250 nan 0.000 0.472 21 A N 4.088 126.901 122.820 -0.011 0.000 2.566 21 A HA 0.554 4.877 4.320 0.006 0.000 0.292 21 A C -1.409 176.209 177.584 0.057 0.000 1.112 21 A CA -0.901 51.160 52.037 0.041 0.000 0.707 21 A CB 1.534 20.567 19.000 0.054 0.000 1.302 21 A HN 0.814 nan 8.150 nan 0.000 0.409 22 R N 1.151 121.714 120.500 0.104 0.000 2.494 22 R HA 0.281 4.625 4.340 0.006 0.000 0.305 22 R C -0.752 175.630 176.300 0.137 0.000 0.959 22 R CA -0.686 55.466 56.100 0.087 0.000 0.864 22 R CB 0.936 31.245 30.300 0.015 0.000 1.159 22 R HN 0.809 nan 8.270 nan 0.000 0.446 23 N N 3.699 122.458 118.700 0.099 0.000 2.416 23 N HA -0.051 4.693 4.740 0.006 0.000 0.271 23 N C 0.158 175.559 175.510 -0.181 0.000 1.245 23 N CA 0.565 53.509 53.050 -0.178 0.000 0.940 23 N CB 0.831 39.239 38.487 -0.131 0.000 1.175 23 N HN 0.608 nan 8.380 nan 0.000 0.483 24 K N 2.702 122.965 120.400 -0.229 0.000 2.520 24 K HA -0.105 4.218 4.320 0.006 0.000 0.197 24 K C 0.988 177.507 176.600 -0.135 0.000 1.044 24 K CA 0.930 57.129 56.287 -0.148 0.000 0.938 24 K CB 0.324 32.738 32.500 -0.144 0.000 0.767 24 K HN 0.569 nan 8.250 nan 0.000 0.481 25 L N -1.546 119.578 121.223 -0.165 0.000 2.738 25 L HA -0.026 4.317 4.340 0.006 0.000 0.178 25 L C 2.347 179.166 176.870 -0.084 0.000 1.281 25 L CA 0.674 55.441 54.840 -0.121 0.000 0.864 25 L CB -0.861 41.115 42.059 -0.139 0.000 1.224 25 L HN 0.073 nan 8.230 nan 0.000 0.520 26 T N -1.950 112.555 114.554 -0.082 0.000 3.025 26 T HA 0.015 4.368 4.350 0.006 0.000 0.270 26 T C 1.509 176.191 174.700 -0.029 0.000 1.126 26 T CA 0.877 62.949 62.100 -0.046 0.000 1.105 26 T CB -0.194 68.655 68.868 -0.032 0.000 0.884 26 T HN 0.665 nan 8.240 nan 0.000 0.522 27 G N 1.072 109.850 108.800 -0.037 0.000 2.205 27 G HA2 -0.311 3.652 3.960 0.006 0.000 0.261 27 G HA3 -0.311 3.652 3.960 0.006 0.000 0.261 27 G C -0.087 174.813 174.900 0.001 0.000 0.980 27 G CA 0.259 45.347 45.100 -0.019 0.000 0.632 27 G HN 0.823 nan 8.290 nan 0.000 0.533 28 E N 0.347 120.556 120.200 0.015 0.000 2.568 28 E HA 0.270 4.623 4.350 0.006 0.000 0.262 28 E C 0.187 176.820 176.600 0.056 0.000 0.961 28 E CA 0.088 56.516 56.400 0.046 0.000 0.945 28 E CB 0.432 30.174 29.700 0.070 0.000 0.924 28 E HN 0.186 nan 8.360 nan 0.000 0.467 29 V N 6.041 125.976 119.914 0.035 0.000 2.394 29 V HA 0.341 4.464 4.120 0.006 0.000 0.282 29 V C 0.146 176.253 176.094 0.022 0.000 1.031 29 V CA -0.292 61.988 62.300 -0.032 0.000 0.881 29 V CB 1.076 32.818 31.823 -0.135 0.000 0.982 29 V HN 0.553 nan 8.190 nan 0.000 0.451 30 V N 2.338 122.270 119.914 0.030 0.000 3.167 30 V HA 1.035 5.158 4.120 0.006 0.000 0.310 30 V C -0.264 175.923 176.094 0.154 0.000 1.207 30 V CA -1.050 61.330 62.300 0.133 0.000 1.059 30 V CB 2.029 33.925 31.823 0.121 0.000 1.079 30 V HN 0.982 nan 8.190 nan 0.000 0.446 31 A N 1.623 124.593 122.820 0.251 0.000 2.288 31 A HA 0.856 5.179 4.320 0.006 0.000 0.320 31 A C -1.020 176.677 177.584 0.189 0.000 1.217 31 A CA -0.498 51.696 52.037 0.261 0.000 0.840 31 A CB 1.019 20.191 19.000 0.287 0.000 1.179 31 A HN 1.329 nan 8.150 nan 0.000 0.504 32 L N 2.719 124.019 121.223 0.128 0.000 2.305 32 L HA 0.484 4.828 4.340 0.006 0.000 0.284 32 L C -0.447 176.527 176.870 0.172 0.000 1.013 32 L CA -0.062 54.808 54.840 0.049 0.000 0.819 32 L CB 1.268 43.256 42.059 -0.118 0.000 1.227 32 L HN 0.625 nan 8.230 nan 0.000 0.417 33 K N 5.300 125.824 120.400 0.207 0.000 2.235 33 K HA 0.325 4.648 4.320 0.006 0.000 0.266 33 K C -0.778 175.904 176.600 0.137 0.000 0.980 33 K CA -0.791 55.616 56.287 0.200 0.000 0.849 33 K CB 2.018 34.686 32.500 0.280 0.000 1.098 33 K HN 0.466 nan 8.250 nan 0.000 0.445 34 K N 4.847 125.289 120.400 0.070 0.000 2.234 34 K HA 0.202 4.526 4.320 0.006 0.000 0.282 34 K C -0.584 175.891 176.600 -0.207 0.000 1.039 34 K CA -0.415 55.821 56.287 -0.086 0.000 0.928 34 K CB 0.636 33.103 32.500 -0.056 0.000 1.039 34 K HN 0.489 nan 8.250 nan 0.000 0.470 35 I N 4.047 124.420 120.570 -0.328 0.000 2.359 35 I HA 0.382 4.555 4.170 0.006 0.000 0.284 35 I C 0.550 176.434 176.117 -0.390 0.000 1.018 35 I CA 0.050 61.118 61.300 -0.387 0.000 1.173 35 I CB 0.185 37.813 38.000 -0.619 0.000 1.326 35 I HN 0.945 nan 8.210 nan 0.000 0.462 45 P HA 0.233 nan 4.420 nan 0.000 0.265 45 P C 0.951 178.251 177.300 0.001 0.000 1.193 45 P CA 0.175 63.281 63.100 0.011 0.000 0.765 45 P CB 0.765 32.476 31.700 0.018 0.000 0.823 46 S N 1.339 117.047 115.700 0.012 0.000 2.383 46 S HA -0.168 4.306 4.470 0.006 0.000 0.229 46 S C 1.836 176.434 174.600 -0.004 0.000 1.030 46 S CA 1.893 60.098 58.200 0.009 0.000 1.002 46 S CB -0.933 62.278 63.200 0.018 0.000 0.829 46 S HN 0.815 nan 8.310 nan 0.000 0.467 47 T N 1.096 115.649 114.554 -0.001 0.000 2.759 47 T HA -0.054 4.300 4.350 0.006 0.000 0.269 47 T C 1.907 176.591 174.700 -0.025 0.000 1.042 47 T CA 1.211 63.305 62.100 -0.010 0.000 1.140 47 T CB -0.600 68.266 68.868 -0.004 0.000 0.864 47 T HN 0.367 nan 8.240 nan 0.000 0.455 48 A N 1.885 124.698 122.820 -0.012 0.000 1.898 48 A HA 0.098 4.421 4.320 0.006 0.000 0.216 48 A C 2.441 180.003 177.584 -0.036 0.000 1.181 48 A CA 1.260 53.289 52.037 -0.013 0.000 0.620 48 A CB -0.666 18.409 19.000 0.126 0.000 0.819 48 A HN 0.476 nan 8.150 nan 0.000 0.442 49 I N -0.253 120.294 120.570 -0.038 0.000 2.163 49 I HA -0.226 3.948 4.170 0.006 0.000 0.243 49 I C 2.597 178.690 176.117 -0.040 0.000 1.085 49 I CA 1.588 62.855 61.300 -0.055 0.000 1.347 49 I CB -1.273 36.689 38.000 -0.064 0.000 1.044 49 I HN 0.361 nan 8.210 nan 0.000 0.408 50 R N 0.375 120.855 120.500 -0.032 0.000 2.066 50 R HA -0.206 4.137 4.340 0.006 0.000 0.232 50 R C 2.258 178.531 176.300 -0.044 0.000 1.131 50 R CA 1.429 57.512 56.100 -0.028 0.000 0.955 50 R CB -0.260 30.029 30.300 -0.019 0.000 0.851 50 R HN 0.249 nan 8.270 nan 0.000 0.432 51 E N 1.038 121.199 120.200 -0.065 0.000 2.038 51 E HA -0.166 4.187 4.350 0.006 0.000 0.195 51 E C 1.768 178.304 176.600 -0.107 0.000 1.000 51 E CA 1.333 57.679 56.400 -0.089 0.000 0.803 51 E CB -0.120 29.503 29.700 -0.129 0.000 0.750 51 E HN 0.126 nan 8.360 nan 0.000 0.448 52 I N 0.530 121.019 120.570 -0.135 0.000 2.226 52 I HA -0.210 3.963 4.170 0.006 0.000 0.245 52 I C 2.254 178.330 176.117 -0.069 0.000 1.100 52 I CA 1.241 62.466 61.300 -0.126 0.000 1.374 52 I CB -1.184 36.757 38.000 -0.099 0.000 1.057 52 I HN 0.094 nan 8.210 nan 0.000 0.413 53 S N 1.104 116.774 115.700 -0.051 0.000 2.383 53 S HA -0.113 4.360 4.470 0.006 0.000 0.229 53 S C 2.069 176.650 174.600 -0.032 0.000 1.030 53 S CA 1.021 59.201 58.200 -0.034 0.000 1.002 53 S CB -0.278 62.909 63.200 -0.021 0.000 0.829 53 S HN 0.378 nan 8.310 nan 0.000 0.467 54 L N 1.019 122.221 121.223 -0.034 0.000 2.131 54 L HA -0.094 4.249 4.340 0.006 0.000 0.210 54 L C 2.039 178.892 176.870 -0.028 0.000 1.092 54 L CA 1.108 55.930 54.840 -0.029 0.000 0.759 54 L CB -0.922 41.119 42.059 -0.029 0.000 0.903 54 L HN 0.345 nan 8.230 nan 0.000 0.435 55 L N -0.216 120.992 121.223 -0.026 0.000 2.353 55 L HA -0.173 4.170 4.340 0.006 0.000 0.220 55 L C 2.457 179.328 176.870 0.002 0.000 1.133 55 L CA 0.924 55.762 54.840 -0.002 0.000 0.798 55 L CB -0.535 41.533 42.059 0.014 0.000 0.922 55 L HN 0.261 nan 8.230 nan 0.000 0.445 56 K N 0.340 120.729 120.400 -0.019 0.000 2.280 56 K HA -0.153 4.170 4.320 0.006 0.000 0.202 56 K C 1.493 178.089 176.600 -0.007 0.000 1.047 56 K CA 1.103 57.377 56.287 -0.021 0.000 0.942 56 K CB 0.015 32.498 32.500 -0.028 0.000 0.739 56 K HN 0.475 nan 8.250 nan 0.000 0.457 57 E N 0.305 120.499 120.200 -0.010 0.000 2.472 57 E HA -0.019 4.334 4.350 0.006 0.000 0.196 57 E C -0.035 176.566 176.600 0.002 0.000 1.033 57 E CA -0.128 56.267 56.400 -0.008 0.000 0.886 57 E CB 0.300 29.987 29.700 -0.020 0.000 0.944 57 E HN 0.010 nan 8.360 nan 0.000 0.492 58 L N 2.971 124.202 121.223 0.015 0.000 2.391 58 L HA 0.118 4.462 4.340 0.006 0.000 0.249 58 L C -0.964 176.014 176.870 0.180 0.000 1.308 58 L CA 0.064 54.959 54.840 0.091 0.000 1.209 58 L CB -0.479 41.602 42.059 0.036 0.000 1.401 58 L HN -0.130 nan 8.230 nan 0.000 0.416 59 N N 2.573 121.336 118.700 0.105 0.000 2.421 59 N HA 0.404 5.147 4.740 0.006 0.000 0.285 59 N C -1.045 174.241 175.510 -0.374 0.000 1.027 59 N CA -0.369 52.641 53.050 -0.068 0.000 0.918 59 N CB 1.291 39.744 38.487 -0.058 0.000 1.152 59 N HN 0.475 nan 8.380 nan 0.000 0.485 60 H N 1.539 120.328 119.070 -0.468 0.000 3.064 60 H HA 0.220 4.779 4.556 0.005 0.000 0.352 60 H C -2.356 172.786 175.328 -0.310 0.000 1.260 60 H CA -1.139 54.536 56.048 -0.622 0.000 1.160 60 H CB 2.612 31.782 29.762 -0.988 0.000 1.879 60 H HN 0.139 nan 8.280 nan 0.000 0.544 61 P HA -0.007 nan 4.420 nan 0.000 0.222 61 P C 0.031 177.270 177.300 -0.101 0.000 1.147 61 P CA 1.238 64.156 63.100 -0.303 0.000 0.790 61 P CB 0.237 31.717 31.700 -0.367 0.000 0.780 62 N N -1.153 117.612 118.700 0.108 0.000 2.251 62 N HA 0.191 4.935 4.740 0.006 0.000 0.217 62 N C -0.177 175.372 175.510 0.065 0.000 1.124 62 N CA -0.020 53.088 53.050 0.097 0.000 0.843 62 N CB 0.237 38.784 38.487 0.100 0.000 1.024 62 N HN 0.116 nan 8.380 nan 0.000 0.501 63 I N 1.096 121.702 120.570 0.059 0.000 2.418 63 I HA 0.243 4.416 4.170 0.006 0.000 0.287 63 I C -0.195 175.963 176.117 0.069 0.000 1.008 63 I CA -1.085 60.250 61.300 0.058 0.000 1.104 63 I CB 2.012 40.028 38.000 0.027 0.000 1.264 63 I HN -0.228 nan 8.210 nan 0.000 0.438 64 V N 6.359 126.323 119.914 0.084 0.000 2.557 64 V HA -0.074 4.049 4.120 0.006 0.000 0.301 64 V C 0.762 176.981 176.094 0.208 0.000 1.026 64 V CA 0.064 62.419 62.300 0.091 0.000 1.137 64 V CB 0.289 32.115 31.823 0.005 0.000 0.917 64 V HN 0.682 nan 8.190 nan 0.000 0.484 65 K N 4.403 124.909 120.400 0.175 0.000 2.416 65 K HA 0.155 4.479 4.320 0.006 0.000 0.283 65 K C -0.402 176.337 176.600 0.231 0.000 1.037 65 K CA -0.621 55.762 56.287 0.160 0.000 0.995 65 K CB 0.401 32.952 32.500 0.086 0.000 0.938 65 K HN 0.525 nan 8.250 nan 0.000 0.475 66 L N 7.217 128.512 121.223 0.120 0.000 2.312 66 L HA 0.133 4.477 4.340 0.006 0.000 0.287 66 L C 0.361 177.147 176.870 -0.139 0.000 1.091 66 L CA 0.350 55.084 54.840 -0.177 0.000 0.846 66 L CB 0.361 42.311 42.059 -0.181 0.000 1.219 66 L HN 0.822 nan 8.230 nan 0.000 0.439 67 L N 2.930 124.065 121.223 -0.147 0.000 2.095 67 L HA 0.183 4.526 4.340 0.006 0.000 0.204 67 L C 0.256 177.090 176.870 -0.060 0.000 1.080 67 L CA 0.690 55.497 54.840 -0.055 0.000 0.759 67 L CB -0.169 41.892 42.059 0.003 0.000 0.914 67 L HN 0.599 nan 8.230 nan 0.000 0.439 68 D N -1.967 118.368 120.400 -0.109 0.000 2.648 68 D HA 0.366 5.009 4.640 0.006 0.000 0.244 68 D C -1.413 174.833 176.300 -0.090 0.000 1.244 68 D CA -0.246 53.719 54.000 -0.058 0.000 0.772 68 D CB 3.535 44.348 40.800 0.022 0.000 1.379 68 D HN -0.379 nan 8.370 nan 0.000 0.428 69 V N 1.903 121.798 119.914 -0.033 0.000 2.487 69 V HA 0.515 4.638 4.120 0.006 0.000 0.298 69 V C -0.143 175.989 176.094 0.062 0.000 1.028 69 V CA -0.543 61.752 62.300 -0.009 0.000 0.860 69 V CB 1.664 33.478 31.823 -0.016 0.000 0.991 69 V HN 0.356 nan 8.190 nan 0.000 0.427 70 I N 4.613 125.254 120.570 0.117 0.000 2.410 70 I HA 0.409 4.582 4.170 0.006 0.000 0.286 70 I C -0.904 175.381 176.117 0.279 0.000 1.009 70 I CA -0.572 60.843 61.300 0.193 0.000 1.111 70 I CB 1.430 39.554 38.000 0.207 0.000 1.262 70 I HN 0.606 nan 8.210 nan 0.000 0.443 71 H N 5.176 124.306 119.070 0.101 0.000 2.685 71 H HA 0.592 5.151 4.556 0.005 0.000 0.307 71 H C -1.302 174.074 175.328 0.079 0.000 1.017 71 H CA -0.428 55.659 56.048 0.065 0.000 1.237 71 H CB 1.066 30.845 29.762 0.028 0.000 1.409 71 H HN 0.528 nan 8.280 nan 0.000 0.488 72 T N 4.186 118.794 114.554 0.090 0.000 2.933 72 T HA 0.189 4.542 4.350 0.006 0.000 0.305 72 T C -0.258 174.440 174.700 -0.004 0.000 1.092 72 T CA -0.954 61.144 62.100 -0.004 0.000 1.008 72 T CB 1.543 70.460 68.868 0.081 0.000 1.102 72 T HN 0.690 nan 8.240 nan 0.000 0.469 73 E N 2.072 122.234 120.200 -0.064 0.000 2.586 73 E HA -0.293 4.060 4.350 0.006 0.000 0.259 73 E C -0.077 176.500 176.600 -0.039 0.000 1.107 73 E CA 0.602 56.981 56.400 -0.035 0.000 0.754 73 E CB -1.585 28.125 29.700 0.015 0.000 1.335 73 E HN 0.889 nan 8.360 nan 0.000 0.411 74 N N -1.206 117.427 118.700 -0.110 0.000 2.741 74 N HA -0.206 4.538 4.740 0.006 0.000 0.250 74 N C -0.110 175.443 175.510 0.072 0.000 1.115 74 N CA 1.048 54.098 53.050 0.001 0.000 0.724 74 N CB -0.330 38.163 38.487 0.010 0.000 1.090 74 N HN 0.115 nan 8.380 nan 0.000 0.558 75 K N 1.208 121.639 120.400 0.052 0.000 2.259 75 K HA 0.641 4.964 4.320 0.006 0.000 0.249 75 K C -1.221 175.305 176.600 -0.123 0.000 0.942 75 K CA -0.783 55.445 56.287 -0.099 0.000 0.816 75 K CB 1.336 33.758 32.500 -0.130 0.000 1.155 75 K HN 0.133 nan 8.250 nan 0.000 0.428 76 L N 4.428 125.397 121.223 -0.424 0.000 2.356 76 L HA 0.513 4.856 4.340 0.006 0.000 0.277 76 L C -1.786 174.742 176.870 -0.570 0.000 0.996 76 L CA -0.326 54.304 54.840 -0.349 0.000 0.822 76 L CB 0.900 42.773 42.059 -0.309 0.000 1.256 76 L HN 0.608 nan 8.230 nan 0.000 0.413 77 Y N 5.071 125.356 120.300 -0.026 0.000 2.376 77 Y HA 0.634 5.187 4.550 0.004 0.000 0.340 77 Y C -0.608 175.252 175.900 -0.067 0.000 0.965 77 Y CA -0.837 57.232 58.100 -0.052 0.000 1.078 77 Y CB 1.686 40.105 38.460 -0.068 0.000 1.193 77 Y HN 0.330 nan 8.280 nan 0.000 0.452 78 L N 4.217 125.483 121.223 0.072 0.000 2.313 78 L HA 0.654 4.997 4.340 0.006 0.000 0.283 78 L C -0.887 175.896 176.870 -0.145 0.000 1.013 78 L CA -1.156 53.635 54.840 -0.082 0.000 0.816 78 L CB 1.508 43.541 42.059 -0.044 0.000 1.236 78 L HN 0.353 nan 8.230 nan 0.000 0.419 79 V N 3.439 123.183 119.914 -0.283 0.000 2.370 79 V HA 0.443 4.566 4.120 0.006 0.000 0.279 79 V C -0.351 175.574 176.094 -0.281 0.000 1.029 79 V CA -0.301 61.865 62.300 -0.222 0.000 0.870 79 V CB 1.097 32.808 31.823 -0.186 0.000 0.984 79 V HN 0.393 nan 8.190 nan 0.000 0.451 80 F N 1.597 121.558 119.950 0.018 0.000 2.575 80 F HA 0.461 4.992 4.527 0.005 0.000 0.330 80 F C 0.615 176.455 175.800 0.067 0.000 1.056 80 F CA -0.958 57.070 58.000 0.046 0.000 0.964 80 F CB 1.376 40.406 39.000 0.050 0.000 1.258 80 F HN 0.581 nan 8.300 nan 0.000 0.484 81 E N 1.470 121.851 120.200 0.302 0.000 2.415 81 E HA 0.027 4.380 4.350 0.006 0.000 0.262 81 E C -1.434 175.292 176.600 0.210 0.000 1.038 81 E CA -0.222 56.302 56.400 0.206 0.000 0.921 81 E CB 0.598 30.384 29.700 0.143 0.000 0.950 81 E HN 0.461 nan 8.360 nan 0.000 0.438 82 F N 4.372 124.343 119.950 0.035 0.000 2.404 82 F HA 0.439 4.969 4.527 0.004 0.000 0.339 82 F C -1.341 174.417 175.800 -0.069 0.000 1.105 82 F CA -0.687 57.293 58.000 -0.033 0.000 1.087 82 F CB 0.708 39.662 39.000 -0.077 0.000 1.143 82 F HN 0.399 nan 8.300 nan 0.000 0.491 83 L N 5.569 126.216 121.223 -0.960 0.000 2.370 83 L HA 0.339 4.682 4.340 0.006 0.000 0.266 83 L C 0.296 176.493 176.870 -1.121 0.000 1.002 83 L CA -0.459 53.951 54.840 -0.716 0.000 0.818 83 L CB 1.945 43.786 42.059 -0.363 0.000 1.325 83 L HN 0.640 nan 8.230 nan 0.000 0.418 84 H N -0.470 118.293 119.070 -0.511 0.000 2.529 84 H HA 0.145 4.704 4.556 0.005 0.000 0.277 84 H C 0.018 175.235 175.328 -0.186 0.000 0.999 84 H CA 0.641 56.526 56.048 -0.272 0.000 1.256 84 H CB 0.378 30.132 29.762 -0.013 0.000 1.402 84 H HN 0.493 nan 8.280 nan 0.000 0.566 85 Q N 0.512 120.241 119.800 -0.119 0.000 2.435 85 Q HA 0.229 4.572 4.340 0.006 0.000 0.282 85 Q C -1.719 174.208 176.000 -0.122 0.000 1.020 85 Q CA -1.039 54.721 55.803 -0.073 0.000 0.820 85 Q CB 1.982 30.710 28.738 -0.015 0.000 1.436 85 Q HN 0.285 nan 8.270 nan 0.000 0.395 86 D N 0.897 121.252 120.400 -0.075 0.000 2.326 86 D HA 0.215 4.859 4.640 0.006 0.000 0.248 86 D C 0.386 176.674 176.300 -0.020 0.000 1.001 86 D CA -0.750 53.198 54.000 -0.088 0.000 0.961 86 D CB 0.965 41.712 40.800 -0.088 0.000 1.183 86 D HN 0.462 nan 8.370 nan 0.000 0.502 87 L N 0.556 121.753 121.223 -0.043 0.000 2.201 87 L HA 0.004 4.347 4.340 0.006 0.000 0.212 87 L C 2.044 178.978 176.870 0.107 0.000 1.105 87 L CA 1.712 56.583 54.840 0.052 0.000 0.775 87 L CB -0.703 41.343 42.059 -0.022 0.000 0.913 87 L HN 0.660 nan 8.230 nan 0.000 0.440 88 K N -0.170 120.253 120.400 0.039 0.000 2.026 88 K HA -0.262 4.061 4.320 0.006 0.000 0.208 88 K C 2.313 178.955 176.600 0.070 0.000 1.048 88 K CA 1.879 58.195 56.287 0.047 0.000 0.929 88 K CB -0.235 32.270 32.500 0.009 0.000 0.713 88 K HN 0.301 nan 8.250 nan 0.000 0.439 89 K N -0.243 120.200 120.400 0.072 0.000 2.026 89 K HA -0.195 4.128 4.320 0.006 0.000 0.208 89 K C 2.088 178.768 176.600 0.133 0.000 1.048 89 K CA 1.564 57.901 56.287 0.084 0.000 0.929 89 K CB -0.335 32.209 32.500 0.074 0.000 0.713 89 K HN 0.182 nan 8.250 nan 0.000 0.439 90 F N 1.692 121.655 119.950 0.021 0.000 2.161 90 F HA -0.159 4.371 4.527 0.005 0.000 0.300 90 F C 2.114 177.951 175.800 0.062 0.000 1.089 90 F CA 1.558 59.587 58.000 0.048 0.000 1.282 90 F CB -0.130 38.910 39.000 0.067 0.000 1.010 90 F HN 0.038 nan 8.300 nan 0.000 0.485 91 M N -0.490 119.131 119.600 0.036 0.000 2.156 91 M HA -0.173 4.310 4.480 0.006 0.000 0.264 91 M C 1.760 178.021 176.300 -0.064 0.000 1.067 91 M CA 1.499 56.768 55.300 -0.051 0.000 1.131 91 M CB -0.514 32.120 32.600 0.056 0.000 1.368 91 M HN -0.005 nan 8.290 nan 0.000 0.416 92 D N 0.750 121.143 120.400 -0.012 0.000 2.097 92 D HA -0.109 4.534 4.640 0.006 0.000 0.195 92 D C 1.916 178.192 176.300 -0.039 0.000 0.989 92 D CA 1.673 55.668 54.000 -0.008 0.000 0.827 92 D CB -0.203 40.607 40.800 0.018 0.000 0.966 92 D HN 0.312 nan 8.370 nan 0.000 0.456 93 A N 0.148 122.936 122.820 -0.052 0.000 2.019 93 A HA -0.097 4.226 4.320 0.006 0.000 0.219 93 A C 2.080 179.587 177.584 -0.129 0.000 1.164 93 A CA 1.398 53.397 52.037 -0.064 0.000 0.644 93 A CB -0.149 18.837 19.000 -0.023 0.000 0.805 93 A HN 0.145 nan 8.150 nan 0.000 0.449 94 S N -0.588 114.972 115.700 -0.233 0.000 2.614 94 S HA 0.439 4.912 4.470 0.006 0.000 0.230 94 S C 1.678 176.194 174.600 -0.139 0.000 0.952 94 S CA 0.289 58.342 58.200 -0.245 0.000 0.949 94 S CB 0.221 63.149 63.200 -0.453 0.000 0.786 94 S HN 0.716 nan 8.310 nan 0.000 0.478 95 A N 2.230 124.993 122.820 -0.094 0.000 1.883 95 A HA -0.046 4.278 4.320 0.006 0.000 0.217 95 A C 1.989 179.543 177.584 -0.050 0.000 1.186 95 A CA 1.070 53.072 52.037 -0.059 0.000 0.624 95 A CB -0.631 18.346 19.000 -0.038 0.000 0.822 95 A HN 0.457 nan 8.150 nan 0.000 0.444 96 L N -0.826 120.371 121.223 -0.045 0.000 2.079 96 L HA -0.150 4.193 4.340 0.006 0.000 0.210 96 L C 2.553 179.401 176.870 -0.037 0.000 1.081 96 L CA 2.463 57.282 54.840 -0.035 0.000 0.752 96 L CB -0.887 41.156 42.059 -0.028 0.000 0.896 96 L HN 0.575 nan 8.230 nan 0.000 0.433 97 T N -2.006 112.520 114.554 -0.045 0.000 2.959 97 T HA 0.327 4.680 4.350 0.006 0.000 0.254 97 T C 0.682 175.356 174.700 -0.043 0.000 1.003 97 T CA 0.686 62.762 62.100 -0.040 0.000 0.950 97 T CB 0.129 68.975 68.868 -0.037 0.000 1.090 97 T HN 0.558 nan 8.240 nan 0.000 0.503 98 G N 1.427 110.192 108.800 -0.059 0.000 2.755 98 G HA2 -0.145 3.818 3.960 0.006 0.000 0.686 98 G HA3 -0.145 3.818 3.960 0.006 0.000 0.686 98 G C -0.585 174.281 174.900 -0.057 0.000 1.427 98 G CA -0.480 44.588 45.100 -0.054 0.000 0.873 98 G HN 0.553 nan 8.290 nan 0.000 0.580 99 I N 2.564 123.110 120.570 -0.041 0.000 2.471 99 I HA 0.214 4.387 4.170 0.006 0.000 0.286 99 I C -1.501 174.633 176.117 0.029 0.000 1.079 99 I CA -1.622 59.676 61.300 -0.003 0.000 1.398 99 I CB 1.072 39.124 38.000 0.086 0.000 1.403 99 I HN 0.252 nan 8.210 nan 0.000 0.530 100 P HA -0.074 nan 4.420 nan 0.000 0.264 100 P C 0.591 177.907 177.300 0.027 0.000 1.183 100 P CA -0.226 62.883 63.100 0.016 0.000 0.763 100 P CB 0.592 32.296 31.700 0.007 0.000 0.807 101 L N 7.123 128.368 121.223 0.037 0.000 2.051 101 L HA -0.138 4.206 4.340 0.006 0.000 0.214 101 L C -0.950 175.936 176.870 0.027 0.000 1.076 101 L CA 2.586 57.467 54.840 0.068 0.000 0.758 101 L CB -2.000 40.102 42.059 0.073 0.000 0.890 101 L HN 0.400 nan 8.230 nan 0.000 0.433 102 P HA -0.154 nan 4.420 nan 0.000 0.218 102 P C 1.867 179.119 177.300 -0.080 0.000 1.149 102 P CA 1.068 64.131 63.100 -0.063 0.000 0.817 102 P CB -0.058 31.605 31.700 -0.061 0.000 0.785 103 L N -0.904 120.262 121.223 -0.095 0.000 2.072 103 L HA -0.029 4.315 4.340 0.006 0.000 0.205 103 L C 2.166 178.886 176.870 -0.249 0.000 1.079 103 L CA 1.515 56.208 54.840 -0.245 0.000 0.752 103 L CB -1.145 40.766 42.059 -0.247 0.000 0.906 103 L HN -0.142 nan 8.230 nan 0.000 0.436 104 I N -0.338 120.222 120.570 -0.016 0.000 2.208 104 I HA -0.352 3.821 4.170 0.006 0.000 0.245 104 I C 2.556 178.791 176.117 0.197 0.000 1.097 104 I CA 1.660 63.058 61.300 0.163 0.000 1.363 104 I CB -0.382 37.777 38.000 0.265 0.000 1.051 104 I HN 0.323 nan 8.210 nan 0.000 0.413 105 K N 0.549 121.037 120.400 0.147 0.000 2.026 105 K HA -0.230 4.093 4.320 0.006 0.000 0.208 105 K C 2.366 179.096 176.600 0.216 0.000 1.048 105 K CA 1.936 58.316 56.287 0.155 0.000 0.929 105 K CB -0.155 32.254 32.500 -0.153 0.000 0.713 105 K HN 0.148 nan 8.250 nan 0.000 0.439 106 S N -0.509 115.240 115.700 0.082 0.000 2.368 106 S HA -0.164 4.309 4.470 0.006 0.000 0.225 106 S C 1.937 176.701 174.600 0.273 0.000 1.030 106 S CA 1.031 59.305 58.200 0.123 0.000 0.999 106 S CB -0.409 62.788 63.200 -0.006 0.000 0.844 106 S HN 0.402 nan 8.310 nan 0.000 0.459 107 Y N 1.204 121.576 120.300 0.121 0.000 2.145 107 Y HA -0.021 4.532 4.550 0.005 0.000 0.286 107 Y C 2.349 178.298 175.900 0.082 0.000 1.145 107 Y CA 0.698 58.849 58.100 0.086 0.000 1.148 107 Y CB -1.365 37.146 38.460 0.084 0.000 0.981 107 Y HN 0.310 nan 8.280 nan 0.000 0.507 108 L N -0.771 120.623 121.223 0.285 0.000 2.046 108 L HA -0.223 4.120 4.340 0.006 0.000 0.208 108 L C 2.271 179.223 176.870 0.137 0.000 1.077 108 L CA 1.545 56.488 54.840 0.171 0.000 0.747 108 L CB -1.160 40.941 42.059 0.069 0.000 0.896 108 L HN 0.135 nan 8.230 nan 0.000 0.432 109 F N 0.194 120.106 119.950 -0.062 0.000 2.095 109 F HA -0.261 4.269 4.527 0.005 0.000 0.298 109 F C 2.486 178.149 175.800 -0.228 0.000 1.104 109 F CA 2.047 59.770 58.000 -0.462 0.000 1.232 109 F CB -0.391 38.337 39.000 -0.453 0.000 0.987 109 F HN 0.236 nan 8.300 nan 0.000 0.475 110 Q N 0.048 119.827 119.800 -0.035 0.000 2.050 110 Q HA -0.186 4.157 4.340 0.006 0.000 0.202 110 Q C 2.372 178.305 176.000 -0.113 0.000 0.980 110 Q CA 1.945 57.692 55.803 -0.093 0.000 0.840 110 Q CB -0.377 28.392 28.738 0.050 0.000 0.898 110 Q HN 0.461 nan 8.270 nan 0.000 0.424 111 L N 0.339 121.529 121.223 -0.055 0.000 2.083 111 L HA -0.213 4.130 4.340 0.006 0.000 0.209 111 L C 2.303 179.115 176.870 -0.096 0.000 1.083 111 L CA 0.886 55.693 54.840 -0.055 0.000 0.752 111 L CB -0.413 41.636 42.059 -0.017 0.000 0.899 111 L HN 0.255 nan 8.230 nan 0.000 0.433 112 L N -0.783 120.360 121.223 -0.134 0.000 2.083 112 L HA -0.247 4.096 4.340 0.006 0.000 0.209 112 L C 2.717 179.447 176.870 -0.234 0.000 1.083 112 L CA 1.295 56.040 54.840 -0.157 0.000 0.752 112 L CB -0.451 41.508 42.059 -0.166 0.000 0.899 112 L HN 0.343 nan 8.230 nan 0.000 0.433 113 Q N -0.469 119.136 119.800 -0.326 0.000 2.084 113 Q HA -0.150 4.194 4.340 0.006 0.000 0.202 113 Q C 2.340 178.119 176.000 -0.369 0.000 0.978 113 Q CA 1.450 57.071 55.803 -0.304 0.000 0.844 113 Q CB -0.437 28.143 28.738 -0.262 0.000 0.898 113 Q HN 0.611 nan 8.270 nan 0.000 0.426 114 G N 1.050 109.652 108.800 -0.330 0.000 2.446 114 G HA2 -0.241 3.722 3.960 0.006 0.000 0.217 114 G HA3 -0.241 3.722 3.960 0.006 0.000 0.217 114 G C 1.409 176.070 174.900 -0.398 0.000 1.168 114 G CA 0.578 45.426 45.100 -0.419 0.000 0.771 114 G HN 0.167 nan 8.290 nan 0.000 0.551 115 L N 0.587 121.638 121.223 -0.288 0.000 2.017 115 L HA -0.092 4.252 4.340 0.006 0.000 0.208 115 L C 3.460 180.027 176.870 -0.505 0.000 1.073 115 L CA 1.089 55.668 54.840 -0.435 0.000 0.745 115 L CB -0.496 41.390 42.059 -0.289 0.000 0.894 115 L HN 0.336 nan 8.230 nan 0.000 0.432 116 A N -0.170 122.492 122.820 -0.263 0.000 1.940 116 A HA -0.288 4.035 4.320 0.006 0.000 0.219 116 A C 2.142 179.655 177.584 -0.118 0.000 1.176 116 A CA 1.714 53.676 52.037 -0.126 0.000 0.631 116 A CB -0.810 18.137 19.000 -0.087 0.000 0.814 116 A HN 0.415 nan 8.150 nan 0.000 0.446 117 F N 1.312 121.062 119.950 -0.334 0.000 2.051 117 F HA -0.279 4.251 4.527 0.005 0.000 0.296 117 F C 2.748 178.470 175.800 -0.130 0.000 1.122 117 F CA 1.896 59.741 58.000 -0.257 0.000 1.201 117 F CB -0.851 37.847 39.000 -0.504 0.000 0.978 117 F HN 0.490 nan 8.300 nan 0.000 0.472 118 C N 0.064 119.156 119.300 -0.346 0.000 2.413 118 C HA -0.202 4.261 4.460 0.006 0.000 0.276 118 C C 2.669 177.602 174.990 -0.096 0.000 1.236 118 C CA 1.549 60.343 59.018 -0.372 0.000 1.735 118 C CB -2.106 25.213 27.740 -0.701 0.000 2.031 118 C HN 0.602 nan 8.230 nan 0.000 0.474 119 H N 1.972 120.987 119.070 -0.091 0.000 2.457 119 H HA -0.119 4.441 4.556 0.005 0.000 0.297 119 H C 2.595 177.865 175.328 -0.095 0.000 1.092 119 H CA 1.466 57.502 56.048 -0.019 0.000 1.309 119 H CB 0.007 29.787 29.762 0.030 0.000 1.382 119 H HN 0.788 nan 8.280 nan 0.000 0.535 120 S N 0.093 115.741 115.700 -0.086 0.000 2.453 120 S HA -0.141 4.333 4.470 0.006 0.000 0.231 120 S C 1.223 175.591 174.600 -0.387 0.000 1.005 120 S CA 0.949 59.005 58.200 -0.240 0.000 0.949 120 S CB -0.185 62.818 63.200 -0.328 0.000 0.774 120 S HN 0.534 nan 8.310 nan 0.000 0.510 121 H N 0.926 119.857 119.070 -0.232 0.000 2.520 121 H HA 0.465 5.024 4.556 0.006 0.000 0.284 121 H C 0.213 175.485 175.328 -0.093 0.000 1.037 121 H CA -0.245 55.682 56.048 -0.202 0.000 1.168 121 H CB 0.146 29.711 29.762 -0.329 0.000 1.497 121 H HN 0.283 nan 8.280 nan 0.000 0.547 122 R N -0.783 119.733 120.500 0.025 0.000 3.651 122 R HA -0.124 4.219 4.340 0.006 0.000 0.292 122 R C -1.084 175.276 176.300 0.099 0.000 1.161 122 R CA 0.416 56.547 56.100 0.050 0.000 0.787 122 R CB -2.251 28.061 30.300 0.020 0.000 1.249 122 R HN 0.048 nan 8.270 nan 0.000 0.476 123 V N 1.636 121.642 119.914 0.154 0.000 2.398 123 V HA 0.435 4.559 4.120 0.006 0.000 0.286 123 V C 0.207 176.563 176.094 0.437 0.000 1.026 123 V CA -0.699 61.733 62.300 0.219 0.000 0.868 123 V CB 1.603 33.526 31.823 0.166 0.000 0.982 123 V HN 0.035 nan 8.190 nan 0.000 0.443 124 L N 3.564 125.012 121.223 0.376 0.000 2.334 124 L HA 0.525 4.868 4.340 0.006 0.000 0.270 124 L C 1.157 178.144 176.870 0.194 0.000 1.018 124 L CA -0.160 54.926 54.840 0.409 0.000 0.811 124 L CB 0.969 43.177 42.059 0.247 0.000 1.271 124 L HN 0.645 nan 8.230 nan 0.000 0.443 125 H N 1.526 120.457 119.070 -0.232 0.000 2.337 125 H HA 0.154 4.713 4.556 0.005 0.000 0.311 125 H C 0.760 175.956 175.328 -0.220 0.000 1.054 125 H CA 1.563 57.188 56.048 -0.705 0.000 1.385 125 H CB 0.597 29.610 29.762 -1.248 0.000 1.437 125 H HN 0.576 nan 8.280 nan 0.000 0.553 126 R N -0.918 119.657 120.500 0.126 0.000 3.590 126 R HA -0.179 4.165 4.340 0.006 0.000 0.463 126 R C -0.396 175.980 176.300 0.126 0.000 0.657 126 R CA 1.449 57.616 56.100 0.111 0.000 1.512 126 R CB -1.469 28.897 30.300 0.111 0.000 2.154 126 R HN 0.356 nan 8.270 nan 0.000 0.409 127 D N 0.552 121.127 120.400 0.292 0.000 2.952 127 D HA 0.274 4.917 4.640 0.006 0.000 0.373 127 D C -0.491 175.771 176.300 -0.062 0.000 1.360 127 D CA -0.192 53.898 54.000 0.150 0.000 0.788 127 D CB 0.336 41.221 40.800 0.142 0.000 1.192 127 D HN 0.102 nan 8.370 nan 0.000 0.462 128 L N 1.678 122.713 121.223 -0.313 0.000 2.490 128 L HA 0.237 4.580 4.340 0.006 0.000 0.274 128 L C 0.594 177.234 176.870 -0.384 0.000 1.201 128 L CA 0.542 55.060 54.840 -0.537 0.000 0.869 128 L CB 0.412 42.225 42.059 -0.410 0.000 1.123 128 L HN 0.183 nan 8.230 nan 0.000 0.484 129 K N 1.845 121.964 120.400 -0.470 0.000 2.625 129 K HA 0.349 4.672 4.320 0.006 0.000 0.284 129 K C -2.841 173.482 176.600 -0.463 0.000 0.984 129 K CA -1.514 54.365 56.287 -0.680 0.000 0.865 129 K CB 1.353 33.599 32.500 -0.424 0.000 1.468 129 K HN -0.058 nan 8.250 nan 0.000 0.407 130 P HA -0.199 nan 4.420 nan 0.000 0.217 130 P C 0.985 178.194 177.300 -0.153 0.000 1.148 130 P CA 1.360 64.335 63.100 -0.208 0.000 0.828 130 P CB 0.176 31.823 31.700 -0.089 0.000 0.783 131 Q N -0.844 118.866 119.800 -0.150 0.000 2.226 131 Q HA -0.160 4.184 4.340 0.006 0.000 0.204 131 Q C 0.860 176.784 176.000 -0.128 0.000 0.975 131 Q CA 1.423 57.156 55.803 -0.117 0.000 0.866 131 Q CB -0.516 28.159 28.738 -0.106 0.000 0.915 131 Q HN 0.466 nan 8.270 nan 0.000 0.440 132 N N -0.798 117.809 118.700 -0.154 0.000 2.238 132 N HA 0.105 4.849 4.740 0.006 0.000 0.222 132 N C -0.508 174.913 175.510 -0.148 0.000 1.133 132 N CA 0.031 52.999 53.050 -0.136 0.000 0.854 132 N CB 0.129 38.566 38.487 -0.084 0.000 1.041 132 N HN 0.016 nan 8.380 nan 0.000 0.510 133 L N 1.138 122.261 121.223 -0.166 0.000 2.276 133 L HA 0.478 4.822 4.340 0.006 0.000 0.286 133 L C -0.571 176.184 176.870 -0.191 0.000 1.024 133 L CA -0.688 54.047 54.840 -0.174 0.000 0.826 133 L CB 1.224 43.172 42.059 -0.184 0.000 1.211 133 L HN 0.024 nan 8.230 nan 0.000 0.422 134 L N 5.330 126.433 121.223 -0.199 0.000 2.334 134 L HA 0.666 5.010 4.340 0.006 0.000 0.276 134 L C -0.173 176.547 176.870 -0.251 0.000 1.014 134 L CA -0.746 53.965 54.840 -0.215 0.000 0.815 134 L CB 2.033 43.967 42.059 -0.209 0.000 1.268 134 L HN 0.554 nan 8.230 nan 0.000 0.428 135 I N -0.261 120.154 120.570 -0.258 0.000 2.846 135 I HA 0.673 4.847 4.170 0.006 0.000 0.307 135 I C -0.968 175.046 176.117 -0.172 0.000 1.053 135 I CA -0.681 60.456 61.300 -0.272 0.000 1.050 135 I CB 2.215 39.974 38.000 -0.402 0.000 1.239 135 I HN 0.639 nan 8.210 nan 0.000 0.439 136 N N 0.521 119.149 118.700 -0.120 0.000 2.653 136 N HA 0.370 5.114 4.740 0.006 0.000 0.294 136 N C 0.502 175.977 175.510 -0.058 0.000 1.305 136 N CA -0.154 52.862 53.050 -0.057 0.000 0.827 136 N CB 0.685 39.162 38.487 -0.018 0.000 1.415 136 N HN 0.735 nan 8.380 nan 0.000 0.546 137 T N -3.302 111.223 114.554 -0.048 0.000 3.035 137 T HA -0.027 4.326 4.350 0.006 0.000 0.268 137 T C 0.523 175.210 174.700 -0.022 0.000 1.109 137 T CA 0.786 62.856 62.100 -0.051 0.000 1.119 137 T CB -0.333 68.496 68.868 -0.066 0.000 0.900 137 T HN 0.570 nan 8.240 nan 0.000 0.503 138 E N 1.296 121.490 120.200 -0.010 0.000 2.502 138 E HA 0.234 4.588 4.350 0.006 0.000 0.194 138 E C 1.654 178.266 176.600 0.020 0.000 1.062 138 E CA 0.517 56.919 56.400 0.003 0.000 0.867 138 E CB -0.250 29.452 29.700 0.003 0.000 0.888 138 E HN 0.724 nan 8.360 nan 0.000 0.510 139 G N 1.148 109.969 108.800 0.035 0.000 2.157 139 G HA2 -0.257 3.706 3.960 0.006 0.000 0.239 139 G HA3 -0.257 3.706 3.960 0.006 0.000 0.239 139 G C 0.449 175.447 174.900 0.163 0.000 0.982 139 G CA 0.075 45.229 45.100 0.090 0.000 0.650 139 G HN 0.565 nan 8.290 nan 0.000 0.527 140 A N -0.406 122.460 122.820 0.076 0.000 2.302 140 A HA 0.856 5.179 4.320 0.006 0.000 0.285 140 A C 0.026 177.582 177.584 -0.046 0.000 1.105 140 A CA 0.142 52.202 52.037 0.039 0.000 0.816 140 A CB 0.999 19.993 19.000 -0.010 0.000 1.067 140 A HN 1.407 nan 8.150 nan 0.000 0.489 141 I N 0.137 120.643 120.570 -0.107 0.000 2.686 141 I HA 0.539 4.713 4.170 0.006 0.000 0.295 141 I C -0.970 175.055 176.117 -0.154 0.000 1.114 141 I CA -0.580 60.553 61.300 -0.280 0.000 1.038 141 I CB 1.870 39.515 38.000 -0.593 0.000 1.238 141 I HN 0.717 nan 8.210 nan 0.000 0.420 142 K N 6.627 126.938 120.400 -0.149 0.000 2.477 142 K HA 0.550 4.873 4.320 0.006 0.000 0.255 142 K C -1.696 174.872 176.600 -0.054 0.000 0.952 142 K CA -0.852 55.391 56.287 -0.073 0.000 0.826 142 K CB 2.632 35.098 32.500 -0.058 0.000 1.331 142 K HN 0.399 nan 8.250 nan 0.000 0.437 143 L N 1.897 123.140 121.223 0.032 0.000 2.276 143 L HA 0.457 4.800 4.340 0.006 0.000 0.286 143 L C -0.078 176.879 176.870 0.146 0.000 1.061 143 L CA -0.252 54.657 54.840 0.114 0.000 0.807 143 L CB 1.463 43.719 42.059 0.330 0.000 1.177 143 L HN 0.704 nan 8.230 nan 0.000 0.429 144 A N 1.598 124.458 122.820 0.066 0.000 2.320 144 A HA 0.654 4.978 4.320 0.006 0.000 0.334 144 A C 0.003 177.651 177.584 0.106 0.000 1.147 144 A CA -0.363 51.660 52.037 -0.023 0.000 0.820 144 A CB 0.713 19.596 19.000 -0.196 0.000 1.218 144 A HN 0.826 nan 8.150 nan 0.000 0.482 145 D N -1.339 119.051 120.400 -0.016 0.000 3.090 145 D HA -0.150 4.493 4.640 0.006 0.000 0.215 145 D C -0.450 175.707 176.300 -0.238 0.000 1.140 145 D CA 1.110 55.104 54.000 -0.009 0.000 0.937 145 D CB -1.980 38.844 40.800 0.039 0.000 1.108 145 D HN 0.427 nan 8.370 nan 0.000 0.420 146 F N 0.708 120.587 119.950 -0.118 0.000 2.607 146 F HA 0.347 4.877 4.527 0.006 0.000 0.374 146 F C 2.031 177.744 175.800 -0.145 0.000 1.104 146 F CA 2.203 60.100 58.000 -0.172 0.000 1.296 146 F CB 0.683 39.723 39.000 0.068 0.000 1.085 146 F HN 0.195 nan 8.300 nan 0.000 0.584 147 G N 3.649 112.423 108.800 -0.043 0.000 2.234 147 G HA2 -0.325 3.638 3.960 0.006 0.000 0.260 147 G HA3 -0.325 3.638 3.960 0.006 0.000 0.260 147 G C 1.135 175.939 174.900 -0.161 0.000 0.987 147 G CA 0.461 45.552 45.100 -0.015 0.000 0.625 147 G HN 0.628 nan 8.290 nan 0.000 0.532 148 L N 0.279 121.383 121.223 -0.199 0.000 2.141 148 L HA 0.085 4.428 4.340 0.006 0.000 0.209 148 L C 3.315 180.027 176.870 -0.262 0.000 1.094 148 L CA 1.649 56.297 54.840 -0.319 0.000 0.763 148 L CB -0.766 41.270 42.059 -0.039 0.000 0.908 148 L HN 0.432 nan 8.230 nan 0.000 0.437 149 A N 0.565 123.345 122.820 -0.067 0.000 1.908 149 A HA -0.258 4.065 4.320 0.006 0.000 0.218 149 A C 2.469 180.053 177.584 0.000 0.000 1.181 149 A CA 1.901 53.972 52.037 0.057 0.000 0.627 149 A CB -0.598 18.448 19.000 0.077 0.000 0.818 149 A HN 0.383 nan 8.150 nan 0.000 0.445 150 R N -0.447 120.024 120.500 -0.049 0.000 2.115 150 R HA -0.042 4.302 4.340 0.006 0.000 0.230 150 R C 2.165 178.393 176.300 -0.120 0.000 1.111 150 R CA 1.372 57.447 56.100 -0.041 0.000 0.976 150 R CB -0.349 29.937 30.300 -0.024 0.000 0.870 150 R HN 0.430 nan 8.270 nan 0.000 0.445 151 A N 0.026 122.667 122.820 -0.297 0.000 1.872 151 A HA -0.035 4.289 4.320 0.006 0.000 0.214 151 A C 1.378 178.747 177.584 -0.359 0.000 1.187 151 A CA 0.924 52.674 52.037 -0.479 0.000 0.614 151 A CB -0.188 18.263 19.000 -0.915 0.000 0.826 151 A HN 0.386 nan 8.150 nan 0.000 0.442 152 F N -1.305 118.554 119.950 -0.152 0.000 2.727 152 F HA 0.464 4.995 4.527 0.006 0.000 0.302 152 F C 1.362 177.159 175.800 -0.005 0.000 1.107 152 F CA -0.056 57.837 58.000 -0.179 0.000 1.277 152 F CB -0.480 38.188 39.000 -0.554 0.000 1.079 152 F HN 0.453 nan 8.300 nan 0.000 0.594 153 G N 0.479 109.396 108.800 0.195 0.000 2.707 153 G HA2 0.021 3.984 3.960 0.006 0.000 0.686 153 G HA3 0.021 3.984 3.960 0.006 0.000 0.686 153 G C -1.434 173.646 174.900 0.301 0.000 1.315 153 G CA -0.813 44.410 45.100 0.205 0.000 0.832 153 G HN 0.062 nan 8.290 nan 0.000 0.573 154 V N 3.214 123.252 119.914 0.206 0.000 2.326 154 V HA 0.569 4.692 4.120 0.006 0.000 0.281 154 V C -1.095 175.062 176.094 0.105 0.000 1.015 154 V CA -0.704 61.692 62.300 0.160 0.000 0.823 154 V CB 1.206 33.094 31.823 0.108 0.000 1.009 154 V HN 0.884 nan 8.190 nan 0.000 0.436 155 P HA 0.323 nan 4.420 nan 0.000 0.276 155 P C 0.892 178.202 177.300 0.018 0.000 1.252 155 P CA -0.280 62.852 63.100 0.055 0.000 0.802 155 P CB 1.794 33.524 31.700 0.050 0.000 1.035 156 V N -0.000 119.925 119.914 0.019 0.000 2.453 156 V HA -0.043 4.081 4.120 0.006 0.000 0.247 156 V C 1.230 177.319 176.094 -0.010 0.000 1.048 156 V CA 1.517 63.820 62.300 0.005 0.000 1.049 156 V CB -0.621 31.209 31.823 0.012 0.000 0.672 156 V HN 0.536 nan 8.190 nan 0.000 0.457 157 R N 0.058 120.555 120.500 -0.004 0.000 2.807 157 R HA 0.488 4.831 4.340 0.006 0.000 0.276 157 R C -0.014 176.258 176.300 -0.047 0.000 0.979 157 R CA -0.164 55.924 56.100 -0.020 0.000 0.928 157 R CB 1.296 31.609 30.300 0.022 0.000 1.191 157 R HN 0.364 nan 8.270 nan 0.000 0.471 158 T N -1.790 112.707 114.554 -0.095 0.000 2.788 158 T HA 0.084 4.438 4.350 0.006 0.000 0.280 158 T C 1.516 176.113 174.700 -0.170 0.000 0.984 158 T CA -0.339 61.700 62.100 -0.102 0.000 0.972 158 T CB 0.211 69.006 68.868 -0.121 0.000 1.039 158 T HN 0.679 nan 8.240 nan 0.000 0.530 159 Y N -0.657 119.535 120.300 -0.181 0.000 2.465 159 Y HA 0.004 4.558 4.550 0.007 0.000 0.289 159 Y C 2.340 178.012 175.900 -0.380 0.000 1.150 159 Y CA 1.001 58.967 58.100 -0.223 0.000 1.293 159 Y CB -1.110 37.276 38.460 -0.124 0.000 0.977 159 Y HN 0.734 nan 8.280 nan 0.000 0.556 160 T N -2.759 111.090 114.554 -1.175 0.000 3.107 160 T HA 0.044 4.397 4.350 0.006 0.000 0.249 160 T C 0.479 174.861 174.700 -0.530 0.000 1.096 160 T CA 0.642 62.177 62.100 -0.941 0.000 1.012 160 T CB -0.497 67.873 68.868 -0.831 0.000 0.977 160 T HN 0.738 nan 8.240 nan 0.000 0.527 161 H N -0.762 118.177 119.070 -0.220 0.000 3.636 161 H HA -0.118 4.440 4.556 0.004 0.000 0.179 161 H C 0.154 175.411 175.328 -0.119 0.000 0.968 161 H CA 1.075 57.047 56.048 -0.126 0.000 1.220 161 H CB -1.845 27.858 29.762 -0.097 0.000 1.023 161 H HN 0.708 nan 8.280 nan 0.000 0.366 162 E N 1.921 122.060 120.200 -0.101 0.000 2.413 162 E HA 0.283 4.636 4.350 0.006 0.000 0.263 162 E C 0.127 176.680 176.600 -0.078 0.000 1.015 162 E CA -0.101 56.245 56.400 -0.090 0.000 0.916 162 E CB 0.846 30.468 29.700 -0.130 0.000 0.947 162 E HN 0.088 nan 8.360 nan 0.000 0.440 163 V N 4.833 124.706 119.914 -0.069 0.000 2.572 163 V HA -0.013 4.110 4.120 0.006 0.000 0.291 163 V C 0.216 176.250 176.094 -0.100 0.000 1.039 163 V CA -0.303 61.956 62.300 -0.068 0.000 1.055 163 V CB 1.194 32.981 31.823 -0.059 0.000 0.969 163 V HN 0.466 nan 8.190 nan 0.000 0.482 164 V N 4.806 124.669 119.914 -0.085 0.000 2.470 164 V HA 0.081 4.205 4.120 0.006 0.000 0.276 164 V C 0.888 176.917 176.094 -0.109 0.000 1.040 164 V CA 0.151 62.394 62.300 -0.096 0.000 1.008 164 V CB 1.277 33.057 31.823 -0.071 0.000 0.990 164 V HN 1.029 nan 8.190 nan 0.000 0.477 165 T N 5.609 120.064 114.554 -0.165 0.000 2.928 165 T HA 0.170 4.524 4.350 0.006 0.000 0.305 165 T C 0.924 175.571 174.700 -0.088 0.000 1.035 165 T CA 0.084 62.030 62.100 -0.257 0.000 1.145 165 T CB 0.101 68.701 68.868 -0.447 0.000 0.963 165 T HN 0.540 nan 8.240 nan 0.000 0.545 166 L N 3.804 125.007 121.223 -0.033 0.000 2.585 166 L HA 0.166 4.509 4.340 0.006 0.000 0.226 166 L C 1.622 178.610 176.870 0.195 0.000 1.113 166 L CA -0.269 54.626 54.840 0.091 0.000 0.876 166 L CB -0.101 42.014 42.059 0.094 0.000 1.072 166 L HN 0.695 nan 8.230 nan 0.000 0.468 167 W N 0.018 121.230 121.300 -0.147 0.000 2.341 167 W HA -0.188 4.475 4.660 0.005 0.000 0.283 167 W C 1.557 177.791 176.519 -0.476 0.000 1.215 167 W CA 0.671 57.773 57.345 -0.406 0.000 1.211 167 W CB -0.935 28.076 29.460 -0.749 0.000 1.131 167 W HN 0.217 nan 8.180 nan 0.000 0.552 168 Y N -0.991 119.528 120.300 0.365 0.000 2.584 168 Y HA 0.277 4.830 4.550 0.005 0.000 0.254 168 Y C 1.176 177.295 175.900 0.364 0.000 1.177 168 Y CA -0.835 57.472 58.100 0.346 0.000 1.216 168 Y CB -0.514 38.070 38.460 0.207 0.000 1.172 168 Y HN -0.314 nan 8.280 nan 0.000 0.529 169 R N 1.898 122.581 120.500 0.305 0.000 2.389 169 R HA 0.527 4.870 4.340 0.006 0.000 0.295 169 R C 0.221 176.457 176.300 -0.106 0.000 1.075 169 R CA -0.159 56.008 56.100 0.112 0.000 1.005 169 R CB 0.426 30.740 30.300 0.024 0.000 0.987 169 R HN 0.240 nan 8.270 nan 0.000 0.452 170 A N 6.319 128.943 122.820 -0.326 0.000 2.425 170 A HA 0.212 4.535 4.320 0.006 0.000 0.242 170 A C -1.578 175.618 177.584 -0.647 0.000 1.077 170 A CA -1.273 50.202 52.037 -0.936 0.000 0.781 170 A CB 0.160 18.877 19.000 -0.471 0.000 1.020 170 A HN 0.766 nan 8.150 nan 0.000 0.494 171 P HA -0.191 nan 4.420 nan 0.000 0.218 171 P C 1.045 178.418 177.300 0.121 0.000 1.149 171 P CA 1.505 64.489 63.100 -0.193 0.000 0.817 171 P CB 0.043 31.767 31.700 0.040 0.000 0.785 172 E N 0.692 120.996 120.200 0.173 0.000 2.153 172 E HA -0.143 4.210 4.350 0.006 0.000 0.194 172 E C 2.112 178.805 176.600 0.156 0.000 0.988 172 E CA 0.993 57.591 56.400 0.330 0.000 0.811 172 E CB -1.190 28.739 29.700 0.381 0.000 0.746 172 E HN 0.304 nan 8.360 nan 0.000 0.466 173 I N 0.959 121.525 120.570 -0.005 0.000 2.233 173 I HA -0.222 3.952 4.170 0.006 0.000 0.243 173 I C 2.662 178.778 176.117 -0.001 0.000 1.093 173 I CA 0.791 62.059 61.300 -0.054 0.000 1.380 173 I CB -0.248 37.595 38.000 -0.262 0.000 1.067 173 I HN 0.014 nan 8.210 nan 0.000 0.413 174 L N 0.234 121.441 121.223 -0.027 0.000 2.191 174 L HA -0.181 4.162 4.340 0.006 0.000 0.212 174 L C 2.125 179.024 176.870 0.047 0.000 1.103 174 L CA 1.163 55.992 54.840 -0.017 0.000 0.769 174 L CB -0.328 41.689 42.059 -0.071 0.000 0.908 174 L HN 0.285 nan 8.230 nan 0.000 0.438 175 L N -0.670 120.616 121.223 0.104 0.000 2.591 175 L HA 0.185 4.528 4.340 0.006 0.000 0.228 175 L C 1.308 178.243 176.870 0.108 0.000 1.133 175 L CA 0.475 55.403 54.840 0.146 0.000 0.880 175 L CB -0.176 41.986 42.059 0.171 0.000 1.033 175 L HN 0.455 nan 8.230 nan 0.000 0.450 176 G N -0.504 108.351 108.800 0.091 0.000 2.131 176 G HA2 -0.287 3.676 3.960 0.006 0.000 0.223 176 G HA3 -0.287 3.676 3.960 0.006 0.000 0.223 176 G C 0.278 175.218 174.900 0.067 0.000 0.990 176 G CA -0.055 45.087 45.100 0.070 0.000 0.671 176 G HN 0.319 nan 8.290 nan 0.000 0.521 177 C N 0.946 120.317 119.300 0.119 0.000 2.648 177 C HA 0.482 4.946 4.460 0.006 0.000 0.415 177 C C 2.035 177.067 174.990 0.069 0.000 1.366 177 C CA 0.738 59.830 59.018 0.122 0.000 1.756 177 C CB -0.163 27.714 27.740 0.228 0.000 2.549 177 C HN 0.556 nan 8.230 nan 0.000 0.597 178 K N 3.177 123.471 120.400 -0.177 0.000 2.243 178 K HA 0.024 4.348 4.320 0.006 0.000 0.201 178 K C -0.230 175.900 176.600 -0.784 0.000 1.051 178 K CA 1.340 57.319 56.287 -0.513 0.000 0.970 178 K CB 0.139 32.121 32.500 -0.863 0.000 0.755 178 K HN 0.777 nan 8.250 nan 0.000 0.465 179 Y N 0.855 121.064 120.300 -0.152 0.000 2.631 179 Y HA 0.167 4.720 4.550 0.006 0.000 0.361 179 Y C -0.461 175.333 175.900 -0.176 0.000 0.941 179 Y CA -1.977 55.983 58.100 -0.233 0.000 1.327 179 Y CB -0.857 37.543 38.460 -0.101 0.000 1.299 179 Y HN -0.013 nan 8.280 nan 0.000 0.578 180 Y N -0.843 119.532 120.300 0.124 0.000 2.394 180 Y HA 0.447 5.001 4.550 0.006 0.000 0.351 180 Y C 0.781 176.738 175.900 0.095 0.000 1.272 180 Y CA -1.061 57.103 58.100 0.107 0.000 1.508 180 Y CB 0.165 38.670 38.460 0.076 0.000 1.369 180 Y HN 0.188 nan 8.280 nan 0.000 0.639 181 S N -1.259 114.621 115.700 0.300 0.000 2.798 181 S HA 0.322 4.795 4.470 0.006 0.000 0.312 181 S C 0.953 175.615 174.600 0.103 0.000 1.122 181 S CA -0.257 58.034 58.200 0.151 0.000 0.949 181 S CB 0.801 64.058 63.200 0.095 0.000 1.235 181 S HN 0.955 nan 8.310 nan 0.000 0.552 182 T N -1.791 112.725 114.554 -0.064 0.000 2.946 182 T HA -0.029 4.324 4.350 0.006 0.000 0.271 182 T C 1.876 176.493 174.700 -0.138 0.000 1.104 182 T CA 1.147 63.039 62.100 -0.348 0.000 1.114 182 T CB -1.037 67.329 68.868 -0.837 0.000 0.867 182 T HN 0.954 nan 8.240 nan 0.000 0.513 183 A N 1.827 124.656 122.820 0.014 0.000 2.070 183 A HA 0.069 4.392 4.320 0.006 0.000 0.220 183 A C 2.664 180.352 177.584 0.172 0.000 1.159 183 A CA 1.550 53.653 52.037 0.110 0.000 0.656 183 A CB -1.065 17.999 19.000 0.106 0.000 0.800 183 A HN 0.839 nan 8.150 nan 0.000 0.453 184 V N -2.167 117.833 119.914 0.144 0.000 2.594 184 V HA -0.190 3.933 4.120 0.006 0.000 0.253 184 V C 1.537 177.762 176.094 0.218 0.000 1.069 184 V CA 2.354 64.735 62.300 0.135 0.000 1.082 184 V CB -0.700 31.124 31.823 0.001 0.000 0.680 184 V HN 0.419 nan 8.190 nan 0.000 0.469 185 D N 0.411 120.954 120.400 0.240 0.000 2.194 185 D HA 0.029 4.672 4.640 0.006 0.000 0.204 185 D C 2.217 178.681 176.300 0.274 0.000 0.964 185 D CA 1.047 55.210 54.000 0.271 0.000 0.846 185 D CB 0.045 41.090 40.800 0.410 0.000 0.962 185 D HN 0.415 nan 8.370 nan 0.000 0.490 186 I N 0.595 121.343 120.570 0.296 0.000 2.252 186 I HA -0.208 3.965 4.170 0.006 0.000 0.245 186 I C 2.366 178.626 176.117 0.239 0.000 1.102 186 I CA 0.735 62.182 61.300 0.245 0.000 1.385 186 I CB -0.923 37.214 38.000 0.229 0.000 1.064 186 I HN 0.260 nan 8.210 nan 0.000 0.414 187 W N 2.147 123.517 121.300 0.115 0.000 2.333 187 W HA -0.240 4.422 4.660 0.005 0.000 0.316 187 W C 2.577 179.187 176.519 0.152 0.000 1.215 187 W CA 1.971 59.387 57.345 0.117 0.000 1.278 187 W CB -0.343 29.177 29.460 0.100 0.000 1.154 187 W HN 0.098 nan 8.180 nan 0.000 0.486 188 S N 1.285 117.234 115.700 0.415 0.000 2.359 188 S HA -0.248 4.225 4.470 0.006 0.000 0.224 188 S C 1.713 176.416 174.600 0.172 0.000 1.035 188 S CA 1.633 60.036 58.200 0.338 0.000 1.018 188 S CB -0.980 62.366 63.200 0.243 0.000 0.876 188 S HN 0.247 nan 8.310 nan 0.000 0.448 189 L N 2.093 123.388 121.223 0.119 0.000 2.131 189 L HA 0.045 4.389 4.340 0.006 0.000 0.210 189 L C 2.200 179.133 176.870 0.105 0.000 1.092 189 L CA 1.707 56.597 54.840 0.084 0.000 0.759 189 L CB -1.255 40.851 42.059 0.079 0.000 0.903 189 L HN 0.312 nan 8.230 nan 0.000 0.435 190 G N -1.479 107.351 108.800 0.051 0.000 2.418 190 G HA2 -0.256 3.707 3.960 0.006 0.000 0.217 190 G HA3 -0.256 3.707 3.960 0.006 0.000 0.217 190 G C 1.600 176.467 174.900 -0.056 0.000 1.158 190 G CA 0.922 46.031 45.100 0.016 0.000 0.771 190 G HN 0.513 nan 8.290 nan 0.000 0.545 191 C N 0.343 119.581 119.300 -0.103 0.000 2.425 191 C HA 0.049 4.513 4.460 0.006 0.000 0.277 191 C C 2.818 177.871 174.990 0.106 0.000 1.280 191 C CA 0.418 59.401 59.018 -0.059 0.000 1.744 191 C CB -0.915 26.905 27.740 0.133 0.000 1.989 191 C HN 0.469 nan 8.230 nan 0.000 0.491 192 I N -0.142 120.542 120.570 0.189 0.000 2.353 192 I HA -0.145 4.028 4.170 0.006 0.000 0.248 192 I C 2.416 178.650 176.117 0.195 0.000 1.119 192 I CA 1.196 62.599 61.300 0.172 0.000 1.417 192 I CB -0.526 37.501 38.000 0.046 0.000 1.078 192 I HN 0.241 nan 8.210 nan 0.000 0.421 193 F N 2.409 122.361 119.950 0.004 0.000 2.095 193 F HA -0.238 4.292 4.527 0.005 0.000 0.298 193 F C 2.453 178.223 175.800 -0.050 0.000 1.104 193 F CA 1.422 59.422 58.000 0.001 0.000 1.232 193 F CB -0.852 38.131 39.000 -0.028 0.000 0.987 193 F HN 0.024 nan 8.300 nan 0.000 0.475 194 A N -0.150 122.543 122.820 -0.212 0.000 1.933 194 A HA -0.233 4.090 4.320 0.006 0.000 0.218 194 A C 2.280 179.728 177.584 -0.227 0.000 1.175 194 A CA 1.714 53.511 52.037 -0.400 0.000 0.628 194 A CB -1.022 17.695 19.000 -0.471 0.000 0.814 194 A HN 0.588 nan 8.150 nan 0.000 0.444 195 E N -0.617 119.524 120.200 -0.099 0.000 2.106 195 E HA -0.163 4.191 4.350 0.006 0.000 0.192 195 E C 2.041 178.646 176.600 0.009 0.000 0.984 195 E CA 1.202 57.580 56.400 -0.036 0.000 0.806 195 E CB -0.200 29.548 29.700 0.080 0.000 0.750 195 E HN 0.648 nan 8.360 nan 0.000 0.458 196 M N 0.023 119.668 119.600 0.075 0.000 2.117 196 M HA -0.162 4.321 4.480 0.006 0.000 0.262 196 M C 2.289 178.622 176.300 0.055 0.000 1.065 196 M CA 1.076 56.444 55.300 0.114 0.000 1.114 196 M CB -0.034 32.703 32.600 0.229 0.000 1.361 196 M HN 0.107 nan 8.290 nan 0.000 0.408 197 V N 0.099 120.013 119.914 0.000 0.000 2.307 197 V HA -0.206 3.917 4.120 0.006 0.000 0.245 197 V C 2.524 178.570 176.094 -0.081 0.000 1.045 197 V CA 2.303 64.573 62.300 -0.051 0.000 1.024 197 V CB -1.041 30.676 31.823 -0.177 0.000 0.651 197 V HN 0.630 nan 8.190 nan 0.000 0.449 198 T N -3.092 111.391 114.554 -0.119 0.000 3.057 198 T HA 0.046 4.400 4.350 0.006 0.000 0.254 198 T C 1.093 175.738 174.700 -0.091 0.000 1.094 198 T CA 0.293 62.320 62.100 -0.122 0.000 1.088 198 T CB -0.076 68.687 68.868 -0.174 0.000 0.934 198 T HN 0.492 nan 8.240 nan 0.000 0.497 199 R N -0.315 120.145 120.500 -0.066 0.000 3.872 199 R HA -0.118 4.225 4.340 0.006 0.000 0.341 199 R C 0.052 176.320 176.300 -0.053 0.000 1.172 199 R CA 0.769 56.841 56.100 -0.046 0.000 0.901 199 R CB -1.990 28.284 30.300 -0.045 0.000 1.422 199 R HN 0.549 nan 8.270 nan 0.000 0.523 200 R N 0.087 120.537 120.500 -0.083 0.000 2.626 200 R HA 0.619 4.963 4.340 0.006 0.000 0.274 200 R C -0.983 175.226 176.300 -0.153 0.000 1.031 200 R CA 0.037 56.070 56.100 -0.111 0.000 0.898 200 R CB 1.611 31.825 30.300 -0.143 0.000 1.222 200 R HN 0.164 nan 8.270 nan 0.000 0.455 201 A N 3.203 125.913 122.820 -0.185 0.000 2.498 201 A HA 0.070 4.393 4.320 0.006 0.000 0.239 201 A C 0.805 178.146 177.584 -0.406 0.000 1.068 201 A CA -0.238 51.643 52.037 -0.259 0.000 0.766 201 A CB 0.339 19.035 19.000 -0.507 0.000 1.003 201 A HN 0.761 nan 8.150 nan 0.000 0.497 202 L N 1.701 122.645 121.223 -0.466 0.000 2.044 202 L HA 0.166 4.509 4.340 0.006 0.000 0.205 202 L C 0.083 176.475 176.870 -0.797 0.000 1.075 202 L CA 1.888 56.285 54.840 -0.739 0.000 0.747 202 L CB -0.290 41.160 42.059 -1.014 0.000 0.903 202 L HN 0.591 nan 8.230 nan 0.000 0.435 203 F N 0.976 120.704 119.950 -0.370 0.000 2.660 203 F HA 0.408 4.938 4.527 0.005 0.000 0.352 203 F C -2.153 173.280 175.800 -0.613 0.000 1.257 203 F CA -2.858 54.926 58.000 -0.360 0.000 1.200 203 F CB 0.275 39.173 39.000 -0.170 0.000 1.473 203 F HN 0.011 nan 8.300 nan 0.000 0.561 204 P HA 0.154 nan 4.420 nan 0.000 0.220 204 P C 0.665 177.541 177.300 -0.707 0.000 1.806 204 P CA 0.208 62.295 63.100 -1.689 0.000 0.976 204 P CB 0.308 31.059 31.700 -1.582 0.000 1.952 205 G N 1.981 110.620 108.800 -0.269 0.000 2.491 205 G HA2 0.157 4.120 3.960 0.006 0.000 0.242 205 G HA3 0.157 4.120 3.960 0.006 0.000 0.242 205 G C 0.417 175.432 174.900 0.192 0.000 1.266 205 G CA -0.348 44.748 45.100 -0.008 0.000 0.844 205 G HN 0.318 nan 8.290 nan 0.000 0.571 206 D N -1.683 118.773 120.400 0.092 0.000 2.501 206 D HA 0.175 4.819 4.640 0.006 0.000 0.224 206 D C 0.562 176.885 176.300 0.038 0.000 1.202 206 D CA 0.176 54.242 54.000 0.110 0.000 0.829 206 D CB 0.120 40.977 40.800 0.095 0.000 1.023 206 D HN 0.498 nan 8.370 nan 0.000 0.499 207 S N -1.689 114.011 115.700 0.001 0.000 2.615 207 S HA 0.268 4.741 4.470 0.006 0.000 0.268 207 S C 0.455 175.009 174.600 -0.077 0.000 1.146 207 S CA -0.819 57.359 58.200 -0.037 0.000 0.818 207 S CB 1.405 64.571 63.200 -0.058 0.000 1.111 207 S HN -0.133 nan 8.310 nan 0.000 0.465 208 E N -0.135 120.010 120.200 -0.092 0.000 2.077 208 E HA -0.104 4.249 4.350 0.006 0.000 0.193 208 E C 1.524 177.981 176.600 -0.238 0.000 0.989 208 E CA 1.351 57.674 56.400 -0.127 0.000 0.800 208 E CB -0.247 29.397 29.700 -0.092 0.000 0.746 208 E HN 0.538 nan 8.360 nan 0.000 0.452 209 I N 1.542 121.934 120.570 -0.297 0.000 2.439 209 I HA -0.195 3.978 4.170 0.006 0.000 0.251 209 I C 1.835 177.579 176.117 -0.622 0.000 1.139 209 I CA 1.330 62.289 61.300 -0.568 0.000 1.438 209 I CB -0.073 37.585 38.000 -0.569 0.000 1.085 209 I HN -0.026 nan 8.210 nan 0.000 0.427 210 D N -0.666 119.536 120.400 -0.330 0.000 2.117 210 D HA -0.266 4.377 4.640 0.006 0.000 0.198 210 D C 2.151 178.319 176.300 -0.219 0.000 0.982 210 D CA 1.164 55.035 54.000 -0.214 0.000 0.828 210 D CB -0.014 40.721 40.800 -0.107 0.000 0.967 210 D HN 0.289 nan 8.370 nan 0.000 0.464 211 Q N -0.211 119.467 119.800 -0.203 0.000 2.020 211 Q HA -0.109 4.234 4.340 0.006 0.000 0.202 211 Q C 2.044 177.852 176.000 -0.321 0.000 0.982 211 Q CA 1.202 56.897 55.803 -0.181 0.000 0.838 211 Q CB -0.677 28.002 28.738 -0.099 0.000 0.899 211 Q HN 0.377 nan 8.270 nan 0.000 0.423 212 L N -0.528 120.430 121.223 -0.442 0.000 2.012 212 L HA -0.134 4.209 4.340 0.006 0.000 0.210 212 L C 1.934 178.279 176.870 -0.875 0.000 1.073 212 L CA 1.696 56.102 54.840 -0.723 0.000 0.748 212 L CB -0.639 40.922 42.059 -0.830 0.000 0.891 212 L HN 0.277 nan 8.230 nan 0.000 0.431 213 F N -0.249 119.249 119.950 -0.754 0.000 2.293 213 F HA -0.060 4.470 4.527 0.006 0.000 0.300 213 F C 2.595 178.036 175.800 -0.598 0.000 1.086 213 F CA 0.791 58.413 58.000 -0.630 0.000 1.375 213 F CB -0.974 37.841 39.000 -0.308 0.000 1.045 213 F HN 0.124 nan 8.300 nan 0.000 0.516 214 R N 0.091 120.423 120.500 -0.279 0.000 2.092 214 R HA -0.099 4.244 4.340 0.006 0.000 0.231 214 R C 2.254 178.357 176.300 -0.330 0.000 1.119 214 R CA 1.270 57.222 56.100 -0.247 0.000 0.970 214 R CB -0.439 29.780 30.300 -0.135 0.000 0.864 214 R HN 0.254 nan 8.270 nan 0.000 0.440 215 I N 0.103 120.339 120.570 -0.556 0.000 2.179 215 I HA -0.267 3.906 4.170 0.006 0.000 0.242 215 I C 1.766 177.901 176.117 0.031 0.000 1.088 215 I CA 1.133 62.033 61.300 -0.666 0.000 1.357 215 I CB -0.255 37.483 38.000 -0.435 0.000 1.051 215 I HN 0.039 nan 8.210 nan 0.000 0.409 216 F N 1.252 121.173 119.950 -0.047 0.000 2.171 216 F HA -0.126 4.405 4.527 0.006 0.000 0.300 216 F C 2.624 178.397 175.800 -0.044 0.000 1.090 216 F CA 1.140 59.199 58.000 0.098 0.000 1.293 216 F CB -1.213 37.900 39.000 0.187 0.000 1.013 216 F HN 0.023 nan 8.300 nan 0.000 0.486 217 R N -0.777 119.585 120.500 -0.230 0.000 2.148 217 R HA -0.079 4.265 4.340 0.006 0.000 0.227 217 R C 1.933 178.177 176.300 -0.092 0.000 1.103 217 R CA 1.620 57.452 56.100 -0.447 0.000 0.983 217 R CB -0.514 29.335 30.300 -0.751 0.000 0.874 217 R HN 0.232 nan 8.270 nan 0.000 0.451 218 T N 0.516 115.088 114.554 0.031 0.000 2.953 218 T HA 0.127 4.480 4.350 0.006 0.000 0.247 218 T C 1.597 176.398 174.700 0.169 0.000 1.029 218 T CA 0.547 62.710 62.100 0.105 0.000 1.144 218 T CB 0.219 69.228 68.868 0.236 0.000 0.870 218 T HN 0.080 nan 8.240 nan 0.000 0.446 219 L N 0.610 121.977 121.223 0.241 0.000 2.607 219 L HA 0.397 4.740 4.340 0.006 0.000 0.228 219 L C 1.085 178.192 176.870 0.395 0.000 1.123 219 L CA -0.259 54.755 54.840 0.289 0.000 0.890 219 L CB -0.315 41.841 42.059 0.162 0.000 1.103 219 L HN 0.415 nan 8.230 nan 0.000 0.468 220 G N 0.192 109.213 108.800 0.367 0.000 2.719 220 G HA2 -0.188 3.775 3.960 0.006 0.000 0.686 220 G HA3 -0.188 3.775 3.960 0.006 0.000 0.686 220 G C -0.278 174.790 174.900 0.279 0.000 1.201 220 G CA -0.872 44.425 45.100 0.328 0.000 0.768 220 G HN -0.069 nan 8.290 nan 0.000 0.629 221 T N 4.897 119.519 114.554 0.114 0.000 2.853 221 T HA 0.459 4.813 4.350 0.006 0.000 0.298 221 T C -1.292 173.212 174.700 -0.327 0.000 0.978 221 T CA 0.214 62.118 62.100 -0.327 0.000 1.152 221 T CB 1.050 69.797 68.868 -0.201 0.000 0.914 221 T HN 0.634 nan 8.240 nan 0.000 0.539 222 P HA 0.280 nan 4.420 nan 0.000 0.271 222 P C -0.888 176.290 177.300 -0.203 0.000 1.218 222 P CA -0.328 62.499 63.100 -0.456 0.000 0.780 222 P CB 0.788 32.057 31.700 -0.718 0.000 0.901 223 D N -0.234 120.108 120.400 -0.095 0.000 2.744 223 D HA 0.153 4.796 4.640 0.006 0.000 0.304 223 D C 0.731 176.991 176.300 -0.067 0.000 1.179 223 D CA -0.581 53.366 54.000 -0.088 0.000 1.024 223 D CB 0.163 40.940 40.800 -0.040 0.000 1.453 223 D HN 0.100 nan 8.370 nan 0.000 0.529 224 E N -0.442 119.705 120.200 -0.089 0.000 2.265 224 E HA -0.040 4.313 4.350 0.006 0.000 0.196 224 E C 1.951 178.556 176.600 0.009 0.000 0.996 224 E CA 0.544 56.905 56.400 -0.064 0.000 0.832 224 E CB -0.072 29.578 29.700 -0.083 0.000 0.756 224 E HN 0.350 nan 8.360 nan 0.000 0.491 225 V N 1.183 121.109 119.914 0.021 0.000 2.270 225 V HA -0.205 3.918 4.120 0.006 0.000 0.245 225 V C 2.624 178.766 176.094 0.080 0.000 1.043 225 V CA 1.864 64.190 62.300 0.043 0.000 1.014 225 V CB -0.706 31.141 31.823 0.039 0.000 0.645 225 V HN 0.246 nan 8.190 nan 0.000 0.447 226 V N -4.378 115.606 119.914 0.117 0.000 2.951 226 V HA 0.019 4.143 4.120 0.006 0.000 0.255 226 V C 0.799 177.045 176.094 0.253 0.000 1.088 226 V CA 0.677 63.080 62.300 0.172 0.000 1.109 226 V CB -0.066 31.896 31.823 0.232 0.000 0.724 226 V HN 0.613 nan 8.190 nan 0.000 0.471 227 W N 2.150 123.453 121.300 0.005 0.000 2.330 227 W HA 0.590 5.253 4.660 0.005 0.000 0.286 227 W C -3.365 173.132 176.519 -0.036 0.000 1.019 227 W CA -3.348 54.000 57.345 0.005 0.000 1.485 227 W CB 0.770 30.224 29.460 -0.010 0.000 1.457 227 W HN 0.112 nan 8.180 nan 0.000 0.359 228 P HA 0.209 nan 4.420 nan 0.000 0.261 228 P C 0.879 178.206 177.300 0.045 0.000 1.183 228 P CA 2.539 65.699 63.100 0.100 0.000 0.761 228 P CB 0.723 32.482 31.700 0.099 0.000 0.785 229 G N 1.985 110.718 108.800 -0.111 0.000 2.194 229 G HA2 -0.305 3.659 3.960 0.006 0.000 0.236 229 G HA3 -0.305 3.659 3.960 0.006 0.000 0.236 229 G C 1.018 175.670 174.900 -0.413 0.000 0.987 229 G CA 0.135 45.127 45.100 -0.180 0.000 0.635 229 G HN 0.501 nan 8.290 nan 0.000 0.520 230 V N 1.896 121.403 119.914 -0.678 0.000 2.392 230 V HA -0.119 4.004 4.120 0.006 0.000 0.249 230 V C 3.049 178.612 176.094 -0.886 0.000 1.059 230 V CA 3.914 65.589 62.300 -1.042 0.000 1.051 230 V CB -0.552 30.551 31.823 -1.201 0.000 0.658 230 V HN 1.123 nan 8.190 nan 0.000 0.455 231 T N -3.300 110.718 114.554 -0.894 0.000 3.051 231 T HA -0.052 4.301 4.350 0.006 0.000 0.269 231 T C 1.510 175.883 174.700 -0.546 0.000 1.127 231 T CA 1.379 62.764 62.100 -1.191 0.000 1.107 231 T CB -0.245 68.143 68.868 -0.800 0.000 0.898 231 T HN 0.448 nan 8.240 nan 0.000 0.517 232 S N 0.847 116.330 115.700 -0.361 0.000 2.557 232 S HA 0.402 4.875 4.470 0.006 0.000 0.223 232 S C 0.574 175.103 174.600 -0.118 0.000 0.969 232 S CA -0.421 57.673 58.200 -0.176 0.000 0.927 232 S CB -0.195 62.925 63.200 -0.133 0.000 0.806 232 S HN 0.465 nan 8.310 nan 0.000 0.489 233 M N 1.986 121.498 119.600 -0.145 0.000 2.243 233 M HA 0.179 4.663 4.480 0.006 0.000 0.341 233 M C -1.681 174.633 176.300 0.023 0.000 1.130 233 M CA -1.869 53.396 55.300 -0.059 0.000 1.162 233 M CB -0.190 32.354 32.600 -0.093 0.000 1.497 233 M HN -0.152 nan 8.290 nan 0.000 0.456 234 P HA -0.188 nan 4.420 nan 0.000 0.216 234 P C 0.321 177.648 177.300 0.045 0.000 1.157 234 P CA 1.591 64.709 63.100 0.030 0.000 0.880 234 P CB 0.175 31.890 31.700 0.024 0.000 0.791 235 D N -3.353 117.094 120.400 0.079 0.000 2.368 235 D HA 0.025 4.668 4.640 0.006 0.000 0.218 235 D C 0.222 176.601 176.300 0.133 0.000 1.112 235 D CA -0.201 53.855 54.000 0.093 0.000 0.834 235 D CB -0.402 40.461 40.800 0.105 0.000 0.953 235 D HN 0.226 nan 8.370 nan 0.000 0.505 236 Y N 2.242 122.540 120.300 -0.005 0.000 2.425 236 Y HA 0.140 4.693 4.550 0.006 0.000 0.331 236 Y C -0.031 175.623 175.900 -0.410 0.000 1.157 236 Y CA -0.010 58.030 58.100 -0.101 0.000 1.372 236 Y CB 0.529 38.923 38.460 -0.110 0.000 1.253 236 Y HN -0.373 nan 8.280 nan 0.000 0.536 237 K N 7.557 126.843 120.400 -1.857 0.000 2.426 237 K HA 0.265 4.589 4.320 0.006 0.000 0.254 237 K C -2.393 173.373 176.600 -1.391 0.000 0.936 237 K CA -1.966 53.556 56.287 -1.275 0.000 0.801 237 K CB 1.685 33.616 32.500 -0.950 0.000 1.139 237 K HN 0.381 nan 8.250 nan 0.000 0.424 238 P HA -0.142 nan 4.420 nan 0.000 0.223 238 P C 0.853 178.004 177.300 -0.250 0.000 1.144 238 P CA 1.151 64.097 63.100 -0.256 0.000 0.783 238 P CB 0.266 31.922 31.700 -0.074 0.000 0.771 239 S N -2.691 112.834 115.700 -0.291 0.000 2.603 239 S HA 0.045 4.518 4.470 0.006 0.000 0.220 239 S C 0.562 175.144 174.600 -0.030 0.000 0.967 239 S CA -0.293 57.823 58.200 -0.140 0.000 0.920 239 S CB -1.020 62.126 63.200 -0.091 0.000 0.773 239 S HN -0.149 nan 8.310 nan 0.000 0.529 240 F N 3.514 123.389 119.950 -0.125 0.000 2.602 240 F HA 0.361 4.891 4.527 0.006 0.000 0.367 240 F C -2.082 173.561 175.800 -0.261 0.000 1.126 240 F CA -2.625 55.339 58.000 -0.060 0.000 1.321 240 F CB -0.561 38.457 39.000 0.030 0.000 1.094 240 F HN 0.040 nan 8.300 nan 0.000 0.594 241 P HA 0.062 nan 4.420 nan 0.000 0.272 241 P C -0.769 176.134 177.300 -0.662 0.000 1.223 241 P CA -0.263 62.397 63.100 -0.733 0.000 0.784 241 P CB 0.513 31.319 31.700 -1.491 0.000 0.923 242 K N 2.551 122.638 120.400 -0.522 0.000 2.300 242 K HA 0.256 4.580 4.320 0.006 0.000 0.264 242 K C -0.454 176.003 176.600 -0.238 0.000 1.083 242 K CA 0.008 56.134 56.287 -0.268 0.000 0.958 242 K CB 0.256 32.666 32.500 -0.151 0.000 1.318 242 K HN 0.522 nan 8.250 nan 0.000 0.448 243 W N 0.891 122.171 121.300 -0.033 0.000 2.448 243 W HA 0.485 5.148 4.660 0.006 0.000 0.339 243 W C 0.450 176.987 176.519 0.030 0.000 1.124 243 W CA -1.027 56.321 57.345 0.004 0.000 1.262 243 W CB 1.404 30.882 29.460 0.029 0.000 1.251 243 W HN 0.391 nan 8.180 nan 0.000 0.597 244 A N 2.700 125.691 122.820 0.285 0.000 2.302 244 A HA 0.481 4.804 4.320 0.006 0.000 0.285 244 A C 0.088 177.792 177.584 0.200 0.000 1.105 244 A CA -0.617 51.535 52.037 0.191 0.000 0.816 244 A CB 0.514 19.596 19.000 0.137 0.000 1.067 244 A HN 0.686 nan 8.150 nan 0.000 0.489 245 R N 1.018 121.626 120.500 0.181 0.000 2.490 245 R HA 0.236 4.580 4.340 0.006 0.000 0.280 245 R C -0.313 176.078 176.300 0.152 0.000 1.077 245 R CA 0.011 56.224 56.100 0.189 0.000 1.065 245 R CB 0.356 30.776 30.300 0.201 0.000 1.003 245 R HN 0.846 nan 8.270 nan 0.000 0.470 246 Q N 1.858 121.746 119.800 0.147 0.000 2.221 246 Q HA 0.159 4.502 4.340 0.006 0.000 0.242 246 Q C -0.920 175.176 176.000 0.161 0.000 0.940 246 Q CA -0.886 54.984 55.803 0.111 0.000 0.896 246 Q CB 1.305 30.076 28.738 0.054 0.000 1.226 246 Q HN 0.566 nan 8.270 nan 0.000 0.463 247 D N 0.758 121.233 120.400 0.126 0.000 2.382 247 D HA 0.014 4.657 4.640 0.006 0.000 0.245 247 D C 0.371 176.803 176.300 0.221 0.000 1.120 247 D CA 0.035 54.133 54.000 0.163 0.000 0.890 247 D CB 0.482 41.334 40.800 0.086 0.000 1.201 247 D HN 0.390 nan 8.370 nan 0.000 0.433 248 F N 0.879 120.794 119.950 -0.059 0.000 2.333 248 F HA -0.159 4.372 4.527 0.006 0.000 0.300 248 F C 2.552 178.289 175.800 -0.105 0.000 1.083 248 F CA 0.671 58.610 58.000 -0.102 0.000 1.395 248 F CB -0.836 38.087 39.000 -0.127 0.000 1.056 248 F HN 0.288 nan 8.300 nan 0.000 0.529 249 S N -0.469 115.287 115.700 0.093 0.000 2.423 249 S HA -0.222 4.251 4.470 0.006 0.000 0.231 249 S C 2.022 176.605 174.600 -0.028 0.000 1.014 249 S CA 1.169 59.379 58.200 0.018 0.000 0.965 249 S CB -0.488 62.724 63.200 0.019 0.000 0.785 249 S HN 0.504 nan 8.310 nan 0.000 0.495 250 K N 0.881 121.263 120.400 -0.030 0.000 2.186 250 K HA 0.115 4.438 4.320 0.006 0.000 0.202 250 K C 1.765 178.292 176.600 -0.122 0.000 1.052 250 K CA 0.852 57.102 56.287 -0.061 0.000 0.965 250 K CB -0.049 32.428 32.500 -0.038 0.000 0.746 250 K HN 0.309 nan 8.250 nan 0.000 0.457 251 V N 1.042 120.846 119.914 -0.183 0.000 2.407 251 V HA -0.112 4.011 4.120 0.006 0.000 0.245 251 V C 1.517 177.416 176.094 -0.325 0.000 1.041 251 V CA 1.438 63.554 62.300 -0.307 0.000 1.040 251 V CB 0.531 32.045 31.823 -0.514 0.000 0.671 251 V HN 0.358 nan 8.190 nan 0.000 0.455 252 V N -2.086 117.649 119.914 -0.298 0.000 2.778 252 V HA 0.442 4.565 4.120 0.006 0.000 0.356 252 V C -2.546 173.434 176.094 -0.190 0.000 1.283 252 V CA -1.929 60.200 62.300 -0.285 0.000 1.247 252 V CB -0.052 31.536 31.823 -0.391 0.000 1.408 252 V HN 0.319 nan 8.190 nan 0.000 0.620 253 P HA 0.310 nan 4.420 nan 0.000 0.268 253 P C -2.488 174.758 177.300 -0.091 0.000 1.205 253 P CA -0.783 62.260 63.100 -0.094 0.000 0.771 253 P CB 0.640 32.294 31.700 -0.076 0.000 0.858 254 P HA 0.229 nan 4.420 nan 0.000 0.235 254 P C -0.416 176.864 177.300 -0.033 0.000 1.870 254 P CA -0.690 62.384 63.100 -0.044 0.000 1.086 254 P CB 0.184 31.867 31.700 -0.028 0.000 1.797 255 L N 2.443 123.629 121.223 -0.062 0.000 2.485 255 L HA 0.107 4.451 4.340 0.006 0.000 0.275 255 L C 0.497 177.361 176.870 -0.010 0.000 1.207 255 L CA 0.388 55.199 54.840 -0.048 0.000 0.855 255 L CB -0.075 41.887 42.059 -0.162 0.000 1.114 255 L HN 0.159 nan 8.230 nan 0.000 0.485 256 D N 1.745 122.176 120.400 0.052 0.000 2.384 256 D HA 0.032 4.675 4.640 0.006 0.000 0.244 256 D C 0.794 177.121 176.300 0.045 0.000 1.251 256 D CA -0.194 53.843 54.000 0.062 0.000 0.961 256 D CB 0.422 41.285 40.800 0.105 0.000 1.116 256 D HN 0.615 nan 8.370 nan 0.000 0.484 257 E N -0.541 119.687 120.200 0.048 0.000 2.118 257 E HA -0.208 4.146 4.350 0.006 0.000 0.195 257 E C 1.180 177.815 176.600 0.058 0.000 0.992 257 E CA 1.506 57.928 56.400 0.037 0.000 0.804 257 E CB -0.193 29.528 29.700 0.036 0.000 0.741 257 E HN 0.465 nan 8.360 nan 0.000 0.458 258 D N -1.050 119.427 120.400 0.129 0.000 2.097 258 D HA -0.099 4.544 4.640 0.006 0.000 0.195 258 D C 1.855 178.162 176.300 0.012 0.000 0.989 258 D CA 1.454 55.594 54.000 0.234 0.000 0.827 258 D CB -0.605 40.420 40.800 0.374 0.000 0.966 258 D HN 0.364 nan 8.370 nan 0.000 0.456 259 G N 0.765 109.474 108.800 -0.151 0.000 2.418 259 G HA2 -0.257 3.706 3.960 0.006 0.000 0.217 259 G HA3 -0.257 3.706 3.960 0.006 0.000 0.217 259 G C 1.740 176.421 174.900 -0.364 0.000 1.158 259 G CA 0.299 44.975 45.100 -0.706 0.000 0.771 259 G HN 0.217 nan 8.290 nan 0.000 0.545 260 R N 0.244 120.638 120.500 -0.177 0.000 2.096 260 R HA -0.027 4.316 4.340 0.006 0.000 0.235 260 R C 2.894 179.116 176.300 -0.130 0.000 1.127 260 R CA 1.283 57.339 56.100 -0.073 0.000 0.968 260 R CB -0.437 29.862 30.300 -0.001 0.000 0.861 260 R HN 0.412 nan 8.270 nan 0.000 0.440 261 S N 1.077 116.706 115.700 -0.118 0.000 2.356 261 S HA -0.133 4.341 4.470 0.006 0.000 0.223 261 S C 1.926 176.429 174.600 -0.162 0.000 1.032 261 S CA 1.072 59.220 58.200 -0.087 0.000 1.005 261 S CB -0.175 63.092 63.200 0.112 0.000 0.867 261 S HN 0.225 nan 8.310 nan 0.000 0.449 262 L N 1.488 122.479 121.223 -0.386 0.000 2.017 262 L HA 0.039 4.382 4.340 0.006 0.000 0.208 262 L C 2.220 178.963 176.870 -0.212 0.000 1.073 262 L CA 1.871 56.388 54.840 -0.538 0.000 0.745 262 L CB -1.061 40.478 42.059 -0.866 0.000 0.894 262 L HN 0.464 nan 8.230 nan 0.000 0.432 263 L N -0.846 120.315 121.223 -0.103 0.000 2.012 263 L HA -0.226 4.118 4.340 0.006 0.000 0.210 263 L C 2.743 179.616 176.870 0.004 0.000 1.073 263 L CA 2.248 57.097 54.840 0.014 0.000 0.748 263 L CB -1.140 40.885 42.059 -0.056 0.000 0.891 263 L HN 0.502 nan 8.230 nan 0.000 0.431 264 S N -1.279 114.338 115.700 -0.138 0.000 2.370 264 S HA -0.269 4.204 4.470 0.006 0.000 0.226 264 S C 1.950 176.229 174.600 -0.534 0.000 1.033 264 S CA 1.683 59.598 58.200 -0.474 0.000 1.011 264 S CB -0.304 62.332 63.200 -0.939 0.000 0.852 264 S HN 0.693 nan 8.310 nan 0.000 0.457 265 Q N -0.177 119.358 119.800 -0.441 0.000 2.124 265 Q HA -0.037 4.306 4.340 0.006 0.000 0.202 265 Q C 2.245 178.105 176.000 -0.233 0.000 0.977 265 Q CA 1.480 57.010 55.803 -0.454 0.000 0.850 265 Q CB -0.245 28.433 28.738 -0.100 0.000 0.901 265 Q HN 0.626 nan 8.270 nan 0.000 0.429 266 M N -0.023 119.504 119.600 -0.121 0.000 2.394 266 M HA -0.059 4.424 4.480 0.006 0.000 0.264 266 M C 1.181 177.452 176.300 -0.049 0.000 1.073 266 M CA 0.985 56.272 55.300 -0.022 0.000 1.111 266 M CB 0.241 32.843 32.600 0.004 0.000 1.401 266 M HN 0.123 nan 8.290 nan 0.000 0.448 267 L N -0.896 120.231 121.223 -0.160 0.000 2.872 267 L HA 0.189 4.532 4.340 0.006 0.000 0.245 267 L C 0.009 176.889 176.870 0.016 0.000 1.211 267 L CA -0.515 54.178 54.840 -0.246 0.000 1.013 267 L CB -0.402 41.427 42.059 -0.383 0.000 1.326 267 L HN 0.135 nan 8.230 nan 0.000 0.525 268 H N -0.635 118.483 119.070 0.079 0.000 2.928 268 H HA -0.034 4.526 4.556 0.006 0.000 0.338 268 H C 0.575 175.942 175.328 0.065 0.000 1.047 268 H CA 0.507 56.585 56.048 0.050 0.000 1.435 268 H CB 0.831 30.612 29.762 0.031 0.000 1.428 268 H HN 0.036 nan 8.280 nan 0.000 0.590 269 Y N 0.635 121.028 120.300 0.155 0.000 2.114 269 Y HA -0.185 4.368 4.550 0.005 0.000 0.284 269 Y C 1.407 176.720 175.900 -0.979 0.000 1.143 269 Y CA 1.483 59.438 58.100 -0.242 0.000 1.135 269 Y CB -0.070 38.374 38.460 -0.027 0.000 0.980 269 Y HN 0.571 nan 8.280 nan 0.000 0.499 270 D N 0.933 120.963 120.400 -0.615 0.000 2.346 270 D HA 0.015 4.658 4.640 0.006 0.000 0.260 270 D C -1.960 174.125 176.300 -0.358 0.000 1.252 270 D CA -1.883 51.631 54.000 -0.811 0.000 0.895 270 D CB 1.155 41.771 40.800 -0.307 0.000 1.097 270 D HN 0.051 nan 8.370 nan 0.000 0.489 271 P HA -0.119 nan 4.420 nan 0.000 0.219 271 P C 0.948 178.254 177.300 0.010 0.000 1.146 271 P CA 0.830 63.895 63.100 -0.060 0.000 0.808 271 P CB 0.245 31.959 31.700 0.023 0.000 0.779 272 N N -0.482 118.222 118.700 0.007 0.000 2.457 272 N HA -0.079 4.664 4.740 0.006 0.000 0.180 272 N C 1.328 176.851 175.510 0.022 0.000 1.050 272 N CA 0.945 54.015 53.050 0.033 0.000 0.906 272 N CB -0.178 38.339 38.487 0.050 0.000 0.968 272 N HN 0.050 nan 8.380 nan 0.000 0.445 273 K N -0.484 119.911 120.400 -0.008 0.000 2.352 273 K HA 0.100 4.423 4.320 0.006 0.000 0.194 273 K C 0.416 177.069 176.600 0.089 0.000 1.038 273 K CA -0.270 56.003 56.287 -0.023 0.000 1.023 273 K CB 0.479 32.875 32.500 -0.173 0.000 0.840 273 K HN 0.058 nan 8.250 nan 0.000 0.519 274 R N 2.179 122.758 120.500 0.132 0.000 2.570 274 R HA 0.068 4.411 4.340 0.006 0.000 0.277 274 R C -0.016 176.395 176.300 0.185 0.000 1.039 274 R CA -0.033 56.200 56.100 0.222 0.000 1.065 274 R CB 0.243 30.654 30.300 0.184 0.000 0.964 274 R HN 0.086 nan 8.270 nan 0.000 0.428 275 I N 3.254 123.939 120.570 0.191 0.000 2.752 275 I HA -0.091 4.082 4.170 0.006 0.000 0.287 275 I C 0.324 176.530 176.117 0.149 0.000 1.188 275 I CA 0.530 61.926 61.300 0.160 0.000 1.427 275 I CB 0.732 38.821 38.000 0.148 0.000 1.365 275 I HN 0.825 nan 8.210 nan 0.000 0.585 276 S N 5.730 121.513 115.700 0.139 0.000 2.645 276 S HA 0.426 4.899 4.470 0.006 0.000 0.266 276 S C 1.019 175.711 174.600 0.154 0.000 1.258 276 S CA -0.224 58.063 58.200 0.144 0.000 0.990 276 S CB 1.623 64.894 63.200 0.118 0.000 0.967 276 S HN 0.801 nan 8.310 nan 0.000 0.556 277 A N 1.326 124.252 122.820 0.176 0.000 1.902 277 A HA -0.105 4.218 4.320 0.006 0.000 0.217 277 A C 2.139 179.768 177.584 0.075 0.000 1.181 277 A CA 1.849 53.956 52.037 0.117 0.000 0.623 277 A CB -0.998 18.049 19.000 0.078 0.000 0.818 277 A HN 1.001 nan 8.150 nan 0.000 0.443 278 K N -0.139 120.307 120.400 0.076 0.000 2.057 278 K HA -0.030 4.294 4.320 0.006 0.000 0.207 278 K C 2.014 178.669 176.600 0.092 0.000 1.049 278 K CA 1.462 57.784 56.287 0.058 0.000 0.931 278 K CB -0.392 32.138 32.500 0.050 0.000 0.714 278 K HN 0.289 nan 8.250 nan 0.000 0.440 279 A N 0.982 123.871 122.820 0.114 0.000 1.930 279 A HA 0.023 4.346 4.320 0.006 0.000 0.217 279 A C 2.368 180.073 177.584 0.203 0.000 1.175 279 A CA 1.500 53.622 52.037 0.141 0.000 0.627 279 A CB -0.777 18.303 19.000 0.132 0.000 0.815 279 A HN 0.510 nan 8.150 nan 0.000 0.443 280 A N -0.102 122.843 122.820 0.207 0.000 1.933 280 A HA -0.050 4.273 4.320 0.006 0.000 0.218 280 A C 2.078 179.912 177.584 0.417 0.000 1.175 280 A CA 1.419 53.633 52.037 0.294 0.000 0.628 280 A CB -0.593 18.547 19.000 0.233 0.000 0.814 280 A HN 0.475 nan 8.150 nan 0.000 0.444 281 L N -1.039 120.323 121.223 0.233 0.000 2.191 281 L HA -0.173 4.171 4.340 0.006 0.000 0.212 281 L C 2.706 179.799 176.870 0.373 0.000 1.103 281 L CA 0.911 55.860 54.840 0.182 0.000 0.769 281 L CB -0.293 41.764 42.059 -0.004 0.000 0.908 281 L HN 0.447 nan 8.230 nan 0.000 0.438 282 A N -2.343 120.665 122.820 0.314 0.000 2.251 282 A HA -0.046 4.278 4.320 0.006 0.000 0.209 282 A C 0.987 178.748 177.584 0.296 0.000 1.187 282 A CA -0.131 52.065 52.037 0.264 0.000 0.823 282 A CB -0.540 18.561 19.000 0.168 0.000 0.846 282 A HN 0.310 nan 8.150 nan 0.000 0.486 283 H N 0.658 119.916 119.070 0.315 0.000 2.871 283 H HA 0.079 4.639 4.556 0.006 0.000 0.355 283 H C -1.779 173.658 175.328 0.183 0.000 1.092 283 H CA -0.996 55.187 56.048 0.224 0.000 1.420 283 H CB 1.074 30.963 29.762 0.211 0.000 1.400 283 H HN -0.010 nan 8.280 nan 0.000 0.604 284 P HA -0.161 nan 4.420 nan 0.000 0.221 284 P C 1.337 178.734 177.300 0.160 0.000 1.145 284 P CA 0.812 63.916 63.100 0.006 0.000 0.795 284 P CB -0.216 31.412 31.700 -0.121 0.000 0.775 285 F N -0.594 119.471 119.950 0.191 0.000 2.250 285 F HA -0.139 4.391 4.527 0.005 0.000 0.301 285 F C 1.303 176.880 175.800 -0.371 0.000 1.077 285 F CA 1.328 59.231 58.000 -0.162 0.000 1.348 285 F CB -0.545 38.188 39.000 -0.445 0.000 1.040 285 F HN -0.170 nan 8.300 nan 0.000 0.509 286 F N -0.072 119.914 119.950 0.058 0.000 2.732 286 F HA 0.144 4.674 4.527 0.005 0.000 0.303 286 F C 2.171 177.839 175.800 -0.220 0.000 1.110 286 F CA 0.175 58.056 58.000 -0.199 0.000 1.355 286 F CB -1.130 37.796 39.000 -0.123 0.000 1.081 286 F HN 0.048 nan 8.300 nan 0.000 0.565 287 Q N 1.358 121.147 119.800 -0.019 0.000 2.152 287 Q HA -0.227 4.116 4.340 0.006 0.000 0.206 287 Q C 0.957 176.905 176.000 -0.086 0.000 0.985 287 Q CA 2.184 57.967 55.803 -0.033 0.000 0.863 287 Q CB -0.074 28.650 28.738 -0.023 0.000 0.904 287 Q HN 0.425 nan 8.270 nan 0.000 0.422 288 D N -0.540 119.778 120.400 -0.137 0.000 2.525 288 D HA 0.046 4.689 4.640 0.006 0.000 0.229 288 D C -0.060 176.130 176.300 -0.182 0.000 1.202 288 D CA -0.333 53.583 54.000 -0.141 0.000 0.828 288 D CB -0.046 40.678 40.800 -0.127 0.000 1.008 288 D HN 0.097 nan 8.370 nan 0.000 0.493 289 V N 1.314 121.089 119.914 -0.231 0.000 2.740 289 V HA 0.391 4.514 4.120 0.006 0.000 0.303 289 V C 0.392 176.360 176.094 -0.211 0.000 1.054 289 V CA 0.791 62.926 62.300 -0.274 0.000 1.106 289 V CB 0.919 32.439 31.823 -0.505 0.000 0.957 289 V HN 0.627 nan 8.190 nan 0.000 0.486 290 T N 3.134 117.595 114.554 -0.154 0.000 2.804 290 T HA 0.492 4.845 4.350 0.006 0.000 0.290 290 T C -0.669 173.996 174.700 -0.058 0.000 1.099 290 T CA -0.880 61.164 62.100 -0.093 0.000 1.011 290 T CB 1.668 70.491 68.868 -0.075 0.000 1.291 290 T HN 0.643 nan 8.240 nan 0.000 0.523 291 K N 1.861 122.243 120.400 -0.030 0.000 2.624 291 K HA 0.441 4.764 4.320 0.006 0.000 0.200 291 K C -2.639 173.949 176.600 -0.021 0.000 1.036 291 K CA -1.654 54.628 56.287 -0.008 0.000 1.029 291 K CB 0.404 32.918 32.500 0.024 0.000 1.317 291 K HN 0.422 nan 8.250 nan 0.000 0.555 292 P HA 0.071 nan 4.420 nan 0.000 0.274 292 P C -0.897 176.386 177.300 -0.029 0.000 1.246 292 P CA -0.626 62.451 63.100 -0.039 0.000 0.795 292 P CB 0.803 32.469 31.700 -0.057 0.000 1.006 293 V N 0.944 120.856 119.914 -0.002 0.000 2.407 293 V HA 0.416 4.539 4.120 0.006 0.000 0.278 293 V C -1.795 174.324 176.094 0.041 0.000 1.037 293 V CA -1.761 60.549 62.300 0.017 0.000 0.900 293 V CB 0.588 32.429 31.823 0.030 0.000 0.983 293 V HN 0.584 nan 8.190 nan 0.000 0.459 294 P HA 0.225 nan 4.420 nan 0.000 0.276 294 P C -0.753 176.649 177.300 0.170 0.000 1.252 294 P CA -0.397 62.769 63.100 0.110 0.000 0.802 294 P CB 0.796 32.480 31.700 -0.028 0.000 1.035 295 H N 2.043 121.219 119.070 0.177 0.000 2.640 295 H HA 0.324 4.883 4.556 0.005 0.000 0.297 295 H C -0.819 174.619 175.328 0.183 0.000 1.073 295 H CA -0.432 55.698 56.048 0.137 0.000 1.305 295 H CB 0.274 30.100 29.762 0.106 0.000 1.404 295 H HN 0.276 nan 8.280 nan 0.000 0.459 296 L N 5.328 126.376 121.223 -0.293 0.000 2.313 296 L HA 0.335 4.679 4.340 0.006 0.000 0.283 296 L C 0.219 176.924 176.870 -0.275 0.000 1.013 296 L CA -0.902 53.838 54.840 -0.166 0.000 0.816 296 L CB 1.613 43.608 42.059 -0.107 0.000 1.236 296 L HN 0.402 nan 8.230 nan 0.000 0.419 297 R N 4.373 124.801 120.500 -0.119 0.000 2.287 297 R HA 0.543 4.886 4.340 0.006 0.000 0.316 297 R C -0.576 175.718 176.300 -0.011 0.000 1.050 297 R CA -0.371 55.685 56.100 -0.074 0.000 0.983 297 R CB 0.392 30.692 30.300 -0.001 0.000 1.140 297 R HN 0.546 nan 8.270 nan 0.000 0.528 298 L N 0.000 121.210 121.223 -0.022 0.000 2.949 298 L HA 0.000 4.343 4.340 0.006 0.000 0.249 298 L CA 0.000 54.853 54.840 0.022 0.000 0.813 298 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502