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 2r3f_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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.243 55.300 -0.094 0.000 0.988 1 M CB 0.000 32.373 32.600 -0.378 0.000 1.302 2 E N 0.410 120.572 120.200 -0.063 0.000 2.455 2 E HA -0.098 4.254 4.350 0.005 0.000 0.202 2 E C 0.609 177.138 176.600 -0.117 0.000 1.045 2 E CA 1.009 57.365 56.400 -0.073 0.000 0.872 2 E CB -0.503 29.157 29.700 -0.067 0.000 0.792 2 E HN 0.581 nan 8.360 nan 0.000 0.542 3 N N -0.133 118.453 118.700 -0.189 0.000 2.398 3 N HA 0.080 4.823 4.740 0.005 0.000 0.188 3 N C -0.698 174.401 175.510 -0.686 0.000 1.122 3 N CA 0.259 53.056 53.050 -0.423 0.000 0.866 3 N CB 0.191 38.345 38.487 -0.555 0.000 0.970 3 N HN 0.063 nan 8.380 nan 0.000 0.462 4 F N 0.373 120.263 119.950 -0.099 0.000 2.551 4 F HA 0.330 4.860 4.527 0.005 0.000 0.316 4 F C 0.223 175.967 175.800 -0.092 0.000 1.089 4 F CA -0.993 56.952 58.000 -0.092 0.000 0.915 4 F CB 1.812 40.748 39.000 -0.106 0.000 1.186 4 F HN -0.291 nan 8.300 nan 0.000 0.456 5 Q N 2.774 122.639 119.800 0.109 0.000 2.368 5 Q HA 0.321 4.664 4.340 0.005 0.000 0.263 5 Q C -0.958 175.068 176.000 0.043 0.000 1.009 5 Q CA -0.567 55.259 55.803 0.039 0.000 0.818 5 Q CB 1.040 29.783 28.738 0.009 0.000 1.239 5 Q HN 0.434 nan 8.270 nan 0.000 0.464 6 K N 2.489 122.885 120.400 -0.006 0.000 2.416 6 K HA 0.067 4.389 4.320 0.005 0.000 0.283 6 K C 0.240 176.880 176.600 0.066 0.000 1.037 6 K CA -0.134 56.149 56.287 -0.006 0.000 0.995 6 K CB 0.872 33.244 32.500 -0.214 0.000 0.938 6 K HN 0.503 nan 8.250 nan 0.000 0.475 7 V N 2.781 122.757 119.914 0.103 0.000 2.492 7 V HA -0.061 4.061 4.120 0.005 0.000 0.241 7 V C 0.380 176.543 176.094 0.116 0.000 1.041 7 V CA 1.043 63.385 62.300 0.070 0.000 1.057 7 V CB -0.315 31.509 31.823 0.001 0.000 0.711 7 V HN 0.946 nan 8.190 nan 0.000 0.468 8 E N -0.405 119.902 120.200 0.179 0.000 2.388 8 E HA 0.274 4.627 4.350 0.005 0.000 0.281 8 E C -1.094 175.486 176.600 -0.033 0.000 1.046 8 E CA -0.845 55.632 56.400 0.127 0.000 0.825 8 E CB 1.504 31.233 29.700 0.047 0.000 1.243 8 E HN 0.088 nan 8.360 nan 0.000 0.438 9 K N 2.799 123.012 120.400 -0.311 0.000 2.349 9 K HA 0.202 4.525 4.320 0.005 0.000 0.288 9 K C 0.889 177.303 176.600 -0.309 0.000 1.058 9 K CA -0.100 55.728 56.287 -0.766 0.000 0.953 9 K CB 0.357 32.479 32.500 -0.630 0.000 0.997 9 K HN 0.641 nan 8.250 nan 0.000 0.477 10 I N 0.466 120.891 120.570 -0.242 0.000 3.854 10 I HA 0.381 4.553 4.170 0.005 0.000 0.312 10 I C 0.618 176.694 176.117 -0.069 0.000 1.273 10 I CA -0.291 60.963 61.300 -0.078 0.000 1.298 10 I CB 0.669 38.688 38.000 0.032 0.000 1.071 10 I HN 0.615 nan 8.210 nan 0.000 0.428 11 G N 0.851 109.593 108.800 -0.096 0.000 2.356 11 G HA2 0.397 4.360 3.960 0.005 0.000 0.294 11 G HA3 0.397 4.360 3.960 0.005 0.000 0.294 11 G C -1.971 172.928 174.900 -0.002 0.000 1.423 11 G CA -0.620 44.453 45.100 -0.046 0.000 0.806 11 G HN 0.057 nan 8.290 nan 0.000 0.527 12 E N 0.117 120.345 120.200 0.046 0.000 2.121 12 E HA 0.538 4.891 4.350 0.005 0.000 0.255 12 E C 0.765 177.479 176.600 0.190 0.000 0.906 12 E CA -0.001 56.516 56.400 0.195 0.000 0.745 12 E CB 1.190 30.933 29.700 0.073 0.000 1.155 12 E HN 0.780 nan 8.360 nan 0.000 0.424 13 G N 0.998 109.899 108.800 0.169 0.000 2.588 13 G HA2 0.027 3.990 3.960 0.005 0.000 0.278 13 G HA3 0.027 3.990 3.960 0.005 0.000 0.278 13 G C 0.955 175.885 174.900 0.050 0.000 1.307 13 G CA -0.303 44.830 45.100 0.055 0.000 1.016 13 G HN 0.440 nan 8.290 nan 0.000 0.503 14 T N -0.377 114.078 114.554 -0.166 0.000 2.684 14 T HA -0.169 4.184 4.350 0.005 0.000 0.267 14 T C 1.840 176.315 174.700 -0.374 0.000 1.036 14 T CA 2.048 63.915 62.100 -0.388 0.000 1.148 14 T CB -0.328 68.025 68.868 -0.858 0.000 0.863 14 T HN 0.487 nan 8.240 nan 0.000 0.436 15 Y N 0.699 121.000 120.300 0.000 0.000 2.497 15 Y HA 0.503 5.056 4.550 0.005 0.000 0.265 15 Y C 1.465 177.124 175.900 -0.402 0.000 1.111 15 Y CA -0.227 57.790 58.100 -0.138 0.000 1.288 15 Y CB 0.325 38.664 38.460 -0.202 0.000 1.082 15 Y HN 0.353 nan 8.280 nan 0.000 0.536 16 G N -0.919 107.542 108.800 -0.565 0.000 2.315 16 G HA2 0.271 4.234 3.960 0.005 0.000 0.294 16 G HA3 0.271 4.234 3.960 0.005 0.000 0.294 16 G C -1.777 172.637 174.900 -0.809 0.000 1.300 16 G CA -0.728 43.615 45.100 -1.261 0.000 0.843 16 G HN -0.120 nan 8.290 nan 0.000 0.527 17 V N -0.459 119.140 119.914 -0.524 0.000 2.843 17 V HA 0.520 4.643 4.120 0.005 0.000 0.305 17 V C 0.095 176.218 176.094 0.049 0.000 1.065 17 V CA -0.045 62.237 62.300 -0.030 0.000 1.116 17 V CB 1.200 33.129 31.823 0.177 0.000 0.968 17 V HN 0.777 nan 8.190 nan 0.000 0.487 18 V N 7.212 127.149 119.914 0.037 0.000 2.448 18 V HA 0.502 4.625 4.120 0.005 0.000 0.295 18 V C -0.944 175.154 176.094 0.005 0.000 1.025 18 V CA -0.600 61.743 62.300 0.072 0.000 0.859 18 V CB 1.471 33.315 31.823 0.035 0.000 0.988 18 V HN 0.823 nan 8.190 nan 0.000 0.431 19 Y N 2.332 122.667 120.300 0.060 0.000 2.524 19 Y HA 0.495 5.048 4.550 0.004 0.000 0.344 19 Y C 0.252 176.190 175.900 0.064 0.000 1.012 19 Y CA -0.855 57.277 58.100 0.053 0.000 1.068 19 Y CB 2.042 40.518 38.460 0.027 0.000 1.249 19 Y HN 0.509 nan 8.280 nan 0.000 0.468 20 K N 2.092 122.602 120.400 0.184 0.000 2.234 20 K HA 0.790 5.113 4.320 0.005 0.000 0.282 20 K C -1.166 175.465 176.600 0.051 0.000 1.039 20 K CA -0.170 56.145 56.287 0.046 0.000 0.928 20 K CB 0.500 32.930 32.500 -0.116 0.000 1.039 20 K HN 0.775 nan 8.250 nan 0.000 0.470 21 A N 3.926 126.742 122.820 -0.007 0.000 2.566 21 A HA 0.582 4.905 4.320 0.005 0.000 0.292 21 A C -1.473 176.144 177.584 0.055 0.000 1.112 21 A CA -0.912 51.151 52.037 0.044 0.000 0.707 21 A CB 1.540 20.572 19.000 0.053 0.000 1.302 21 A HN 0.819 nan 8.150 nan 0.000 0.409 22 R N 1.162 121.729 120.500 0.111 0.000 2.534 22 R HA 0.322 4.665 4.340 0.005 0.000 0.301 22 R C -0.912 175.468 176.300 0.135 0.000 0.961 22 R CA -0.669 55.487 56.100 0.092 0.000 0.871 22 R CB 1.048 31.357 30.300 0.016 0.000 1.170 22 R HN 0.816 nan 8.270 nan 0.000 0.446 23 N N 3.298 122.048 118.700 0.084 0.000 2.452 23 N HA -0.031 4.711 4.740 0.005 0.000 0.266 23 N C 0.038 175.442 175.510 -0.176 0.000 1.209 23 N CA 0.531 53.476 53.050 -0.176 0.000 0.929 23 N CB 1.109 39.514 38.487 -0.136 0.000 1.063 23 N HN 0.630 nan 8.380 nan 0.000 0.472 24 K N 2.968 123.217 120.400 -0.252 0.000 2.360 24 K HA -0.009 4.314 4.320 0.005 0.000 0.201 24 K C 1.203 177.717 176.600 -0.144 0.000 1.046 24 K CA 0.814 57.004 56.287 -0.162 0.000 0.945 24 K CB 0.318 32.720 32.500 -0.163 0.000 0.750 24 K HN 0.537 nan 8.250 nan 0.000 0.464 25 L N -0.660 120.455 121.223 -0.180 0.000 2.255 25 L HA -0.050 4.293 4.340 0.005 0.000 0.196 25 L C 2.388 179.205 176.870 -0.089 0.000 1.202 25 L CA 1.164 55.926 54.840 -0.130 0.000 0.819 25 L CB -0.999 40.971 42.059 -0.148 0.000 1.006 25 L HN 0.169 nan 8.230 nan 0.000 0.480 26 T N -2.010 112.494 114.554 -0.083 0.000 3.098 26 T HA 0.022 4.375 4.350 0.005 0.000 0.266 26 T C 1.439 176.121 174.700 -0.030 0.000 1.145 26 T CA 0.658 62.731 62.100 -0.045 0.000 1.092 26 T CB -0.274 68.576 68.868 -0.029 0.000 0.908 26 T HN 0.689 nan 8.240 nan 0.000 0.526 27 G N 1.100 109.876 108.800 -0.040 0.000 2.196 27 G HA2 -0.335 3.627 3.960 0.005 0.000 0.268 27 G HA3 -0.335 3.627 3.960 0.005 0.000 0.268 27 G C -0.119 174.780 174.900 -0.002 0.000 0.975 27 G CA 0.407 45.493 45.100 -0.023 0.000 0.648 27 G HN 0.841 nan 8.290 nan 0.000 0.538 28 E N 0.071 120.279 120.200 0.012 0.000 2.452 28 E HA 0.315 4.668 4.350 0.005 0.000 0.261 28 E C 0.267 176.898 176.600 0.052 0.000 0.987 28 E CA -0.213 56.211 56.400 0.041 0.000 0.926 28 E CB 0.509 30.248 29.700 0.065 0.000 0.934 28 E HN 0.134 nan 8.360 nan 0.000 0.452 29 V N 5.996 125.925 119.914 0.026 0.000 2.407 29 V HA 0.315 4.438 4.120 0.005 0.000 0.278 29 V C 0.156 176.260 176.094 0.016 0.000 1.037 29 V CA -0.263 62.010 62.300 -0.045 0.000 0.900 29 V CB 0.969 32.700 31.823 -0.154 0.000 0.983 29 V HN 0.552 nan 8.190 nan 0.000 0.459 30 V N 2.336 122.268 119.914 0.030 0.000 3.167 30 V HA 1.026 5.149 4.120 0.005 0.000 0.310 30 V C -0.229 175.976 176.094 0.185 0.000 1.207 30 V CA -1.079 61.309 62.300 0.147 0.000 1.059 30 V CB 1.974 33.869 31.823 0.121 0.000 1.079 30 V HN 0.963 nan 8.190 nan 0.000 0.446 31 A N 1.631 124.622 122.820 0.286 0.000 2.292 31 A HA 0.853 5.176 4.320 0.005 0.000 0.319 31 A C -0.955 176.742 177.584 0.188 0.000 1.206 31 A CA -0.493 51.717 52.037 0.289 0.000 0.835 31 A CB 0.990 20.165 19.000 0.292 0.000 1.164 31 A HN 1.371 nan 8.150 nan 0.000 0.505 32 L N 2.505 123.806 121.223 0.130 0.000 2.325 32 L HA 0.520 4.862 4.340 0.005 0.000 0.281 32 L C -0.492 176.474 176.870 0.160 0.000 1.004 32 L CA -0.081 54.786 54.840 0.046 0.000 0.823 32 L CB 1.306 43.299 42.059 -0.110 0.000 1.236 32 L HN 0.641 nan 8.230 nan 0.000 0.415 33 K N 5.210 125.720 120.400 0.183 0.000 2.358 33 K HA 0.349 4.671 4.320 0.005 0.000 0.260 33 K C -0.844 175.812 176.600 0.094 0.000 0.956 33 K CA -0.837 55.551 56.287 0.169 0.000 0.834 33 K CB 2.160 34.808 32.500 0.247 0.000 1.102 33 K HN 0.453 nan 8.250 nan 0.000 0.431 34 K N 4.321 124.733 120.400 0.020 0.000 2.276 34 K HA 0.213 4.536 4.320 0.005 0.000 0.283 34 K C -0.537 175.917 176.600 -0.243 0.000 1.044 34 K CA -0.425 55.772 56.287 -0.150 0.000 0.944 34 K CB 0.608 33.029 32.500 -0.131 0.000 1.012 34 K HN 0.483 nan 8.250 nan 0.000 0.472 35 I N 3.773 124.131 120.570 -0.352 0.000 2.354 35 I HA 0.418 4.591 4.170 0.005 0.000 0.286 35 I C 0.609 176.490 176.117 -0.392 0.000 1.007 35 I CA 0.051 61.101 61.300 -0.417 0.000 1.167 35 I CB 0.421 38.027 38.000 -0.656 0.000 1.320 35 I HN 0.900 nan 8.210 nan 0.000 0.458 45 P HA 0.175 nan 4.420 nan 0.000 0.265 45 P C 1.090 178.392 177.300 0.004 0.000 1.193 45 P CA 0.246 63.355 63.100 0.016 0.000 0.765 45 P CB 0.720 32.434 31.700 0.024 0.000 0.823 46 S N 1.204 116.912 115.700 0.015 0.000 2.383 46 S HA -0.230 4.243 4.470 0.005 0.000 0.229 46 S C 1.755 176.352 174.600 -0.004 0.000 1.030 46 S CA 1.783 59.989 58.200 0.009 0.000 1.002 46 S CB -1.714 61.497 63.200 0.019 0.000 0.829 46 S HN 0.670 nan 8.310 nan 0.000 0.467 47 T N 0.969 115.522 114.554 -0.002 0.000 2.746 47 T HA 0.030 4.383 4.350 0.005 0.000 0.267 47 T C 2.019 176.701 174.700 -0.029 0.000 1.039 47 T CA 1.261 63.355 62.100 -0.011 0.000 1.142 47 T CB -1.007 67.859 68.868 -0.003 0.000 0.866 47 T HN 0.564 nan 8.240 nan 0.000 0.444 48 A N 2.144 124.956 122.820 -0.013 0.000 1.877 48 A HA 0.054 4.377 4.320 0.005 0.000 0.216 48 A C 2.477 180.033 177.584 -0.047 0.000 1.186 48 A CA 1.533 53.560 52.037 -0.018 0.000 0.620 48 A CB -0.788 18.294 19.000 0.137 0.000 0.822 48 A HN 0.494 nan 8.150 nan 0.000 0.443 49 I N -0.210 120.333 120.570 -0.045 0.000 2.151 49 I HA -0.258 3.915 4.170 0.005 0.000 0.243 49 I C 2.604 178.691 176.117 -0.049 0.000 1.080 49 I CA 1.724 62.985 61.300 -0.065 0.000 1.339 49 I CB -1.337 36.617 38.000 -0.077 0.000 1.039 49 I HN 0.377 nan 8.210 nan 0.000 0.409 50 R N 0.283 120.759 120.500 -0.040 0.000 2.075 50 R HA -0.202 4.140 4.340 0.005 0.000 0.232 50 R C 2.250 178.519 176.300 -0.052 0.000 1.126 50 R CA 1.360 57.440 56.100 -0.035 0.000 0.963 50 R CB -0.266 30.019 30.300 -0.024 0.000 0.858 50 R HN 0.254 nan 8.270 nan 0.000 0.435 51 E N 0.974 121.128 120.200 -0.076 0.000 2.051 51 E HA -0.163 4.190 4.350 0.005 0.000 0.192 51 E C 1.728 178.257 176.600 -0.118 0.000 0.991 51 E CA 1.240 57.580 56.400 -0.102 0.000 0.799 51 E CB -0.073 29.540 29.700 -0.146 0.000 0.748 51 E HN 0.081 nan 8.360 nan 0.000 0.449 52 I N 0.621 121.102 120.570 -0.148 0.000 2.226 52 I HA -0.198 3.974 4.170 0.005 0.000 0.245 52 I C 2.264 178.340 176.117 -0.068 0.000 1.100 52 I CA 1.174 62.398 61.300 -0.126 0.000 1.374 52 I CB -1.424 36.518 38.000 -0.097 0.000 1.057 52 I HN 0.038 nan 8.210 nan 0.000 0.413 53 S N 0.983 116.651 115.700 -0.054 0.000 2.383 53 S HA -0.127 4.346 4.470 0.005 0.000 0.229 53 S C 2.089 176.669 174.600 -0.034 0.000 1.030 53 S CA 1.124 59.302 58.200 -0.036 0.000 1.002 53 S CB -0.386 62.799 63.200 -0.025 0.000 0.829 53 S HN 0.415 nan 8.310 nan 0.000 0.467 54 L N 1.014 122.214 121.223 -0.037 0.000 2.083 54 L HA -0.068 4.275 4.340 0.005 0.000 0.209 54 L C 2.036 178.889 176.870 -0.029 0.000 1.083 54 L CA 0.913 55.733 54.840 -0.034 0.000 0.752 54 L CB -0.732 41.306 42.059 -0.035 0.000 0.899 54 L HN 0.287 nan 8.230 nan 0.000 0.433 55 L N -0.192 121.018 121.223 -0.022 0.000 2.353 55 L HA -0.170 4.173 4.340 0.005 0.000 0.220 55 L C 2.439 179.316 176.870 0.011 0.000 1.133 55 L CA 0.956 55.801 54.840 0.008 0.000 0.798 55 L CB -0.582 41.493 42.059 0.027 0.000 0.922 55 L HN 0.260 nan 8.230 nan 0.000 0.445 56 K N 0.336 120.728 120.400 -0.014 0.000 2.360 56 K HA -0.144 4.179 4.320 0.005 0.000 0.201 56 K C 1.348 177.944 176.600 -0.006 0.000 1.046 56 K CA 1.020 57.297 56.287 -0.017 0.000 0.945 56 K CB 0.034 32.518 32.500 -0.027 0.000 0.750 56 K HN 0.485 nan 8.250 nan 0.000 0.464 57 E N 0.240 120.435 120.200 -0.008 0.000 2.481 57 E HA -0.004 4.349 4.350 0.005 0.000 0.198 57 E C -0.149 176.461 176.600 0.015 0.000 1.027 57 E CA -0.128 56.267 56.400 -0.009 0.000 0.900 57 E CB 0.352 30.034 29.700 -0.031 0.000 0.993 57 E HN -0.006 nan 8.360 nan 0.000 0.482 58 L N 2.889 124.136 121.223 0.039 0.000 2.423 58 L HA 0.158 4.501 4.340 0.005 0.000 0.249 58 L C -0.972 176.018 176.870 0.200 0.000 1.276 58 L CA -0.030 54.899 54.840 0.149 0.000 1.199 58 L CB -0.452 41.654 42.059 0.079 0.000 1.407 58 L HN -0.144 nan 8.230 nan 0.000 0.410 59 N N 2.358 121.122 118.700 0.107 0.000 2.421 59 N HA 0.412 5.155 4.740 0.005 0.000 0.285 59 N C -1.109 174.164 175.510 -0.396 0.000 1.027 59 N CA -0.411 52.590 53.050 -0.081 0.000 0.918 59 N CB 1.369 39.817 38.487 -0.066 0.000 1.152 59 N HN 0.554 nan 8.380 nan 0.000 0.485 60 H N 0.605 119.389 119.070 -0.476 0.000 3.068 60 H HA 0.296 4.855 4.556 0.005 0.000 0.342 60 H C -2.205 172.934 175.328 -0.315 0.000 1.284 60 H CA -1.032 54.645 56.048 -0.618 0.000 1.181 60 H CB 1.893 31.058 29.762 -0.995 0.000 1.898 60 H HN 0.207 nan 8.280 nan 0.000 0.540 61 P HA -0.049 nan 4.420 nan 0.000 0.221 61 P C -0.161 177.073 177.300 -0.110 0.000 1.145 61 P CA 1.336 64.234 63.100 -0.336 0.000 0.795 61 P CB 0.189 31.651 31.700 -0.396 0.000 0.775 62 N N -1.305 117.466 118.700 0.118 0.000 2.251 62 N HA 0.112 4.855 4.740 0.005 0.000 0.217 62 N C -0.434 175.112 175.510 0.060 0.000 1.124 62 N CA -0.017 53.093 53.050 0.100 0.000 0.843 62 N CB 0.293 38.839 38.487 0.099 0.000 1.024 62 N HN 0.026 nan 8.380 nan 0.000 0.501 63 I N 1.345 121.947 120.570 0.053 0.000 2.436 63 I HA 0.244 4.417 4.170 0.005 0.000 0.289 63 I C 0.130 176.278 176.117 0.051 0.000 1.010 63 I CA -0.975 60.346 61.300 0.036 0.000 1.098 63 I CB 1.566 39.563 38.000 -0.005 0.000 1.266 63 I HN -0.250 nan 8.210 nan 0.000 0.434 64 V N 6.272 126.224 119.914 0.064 0.000 2.557 64 V HA -0.054 4.069 4.120 0.005 0.000 0.301 64 V C 0.955 177.164 176.094 0.191 0.000 1.026 64 V CA -0.072 62.273 62.300 0.076 0.000 1.137 64 V CB 0.132 31.951 31.823 -0.006 0.000 0.917 64 V HN 0.675 nan 8.190 nan 0.000 0.484 65 K N 4.345 124.847 120.400 0.170 0.000 2.379 65 K HA 0.200 4.523 4.320 0.005 0.000 0.284 65 K C -0.470 176.270 176.600 0.233 0.000 1.044 65 K CA -0.682 55.700 56.287 0.159 0.000 0.974 65 K CB 0.533 33.081 32.500 0.080 0.000 0.962 65 K HN 0.514 nan 8.250 nan 0.000 0.474 66 L N 7.102 128.401 121.223 0.126 0.000 2.295 66 L HA 0.140 4.483 4.340 0.005 0.000 0.288 66 L C 0.372 177.162 176.870 -0.135 0.000 1.079 66 L CA 0.335 55.082 54.840 -0.155 0.000 0.830 66 L CB 0.436 42.404 42.059 -0.152 0.000 1.200 66 L HN 0.816 nan 8.230 nan 0.000 0.438 67 L N 2.988 124.118 121.223 -0.155 0.000 2.068 67 L HA 0.212 4.554 4.340 0.005 0.000 0.204 67 L C 0.309 177.140 176.870 -0.065 0.000 1.076 67 L CA 0.638 55.441 54.840 -0.061 0.000 0.753 67 L CB -0.164 41.893 42.059 -0.002 0.000 0.910 67 L HN 0.597 nan 8.230 nan 0.000 0.439 68 D N -2.043 118.289 120.400 -0.114 0.000 2.639 68 D HA 0.412 5.055 4.640 0.005 0.000 0.271 68 D C -1.412 174.833 176.300 -0.092 0.000 1.254 68 D CA -0.249 53.713 54.000 -0.063 0.000 0.810 68 D CB 3.498 44.309 40.800 0.018 0.000 1.351 68 D HN -0.372 nan 8.370 nan 0.000 0.427 69 V N 1.571 121.468 119.914 -0.030 0.000 2.531 69 V HA 0.513 4.636 4.120 0.005 0.000 0.301 69 V C -0.191 175.946 176.094 0.070 0.000 1.034 69 V CA -0.593 61.706 62.300 -0.002 0.000 0.865 69 V CB 1.789 33.607 31.823 -0.008 0.000 0.995 69 V HN 0.360 nan 8.190 nan 0.000 0.424 70 I N 4.398 125.046 120.570 0.131 0.000 2.382 70 I HA 0.418 4.591 4.170 0.005 0.000 0.286 70 I C -0.899 175.405 176.117 0.311 0.000 1.002 70 I CA -0.548 60.874 61.300 0.203 0.000 1.135 70 I CB 1.408 39.522 38.000 0.190 0.000 1.288 70 I HN 0.627 nan 8.210 nan 0.000 0.448 71 H N 5.147 124.290 119.070 0.122 0.000 2.718 71 H HA 0.568 5.127 4.556 0.004 0.000 0.295 71 H C -1.312 174.074 175.328 0.096 0.000 1.051 71 H CA -0.397 55.707 56.048 0.092 0.000 1.260 71 H CB 0.994 30.783 29.762 0.046 0.000 1.403 71 H HN 0.517 nan 8.280 nan 0.000 0.488 72 T N 4.288 118.909 114.554 0.113 0.000 2.933 72 T HA 0.195 4.548 4.350 0.005 0.000 0.305 72 T C -0.349 174.361 174.700 0.018 0.000 1.092 72 T CA -0.926 61.182 62.100 0.013 0.000 1.008 72 T CB 1.646 70.559 68.868 0.076 0.000 1.102 72 T HN 0.667 nan 8.240 nan 0.000 0.469 73 E N 2.197 122.370 120.200 -0.044 0.000 2.722 73 E HA -0.283 4.070 4.350 0.005 0.000 0.265 73 E C -0.346 176.237 176.600 -0.028 0.000 1.081 73 E CA 0.506 56.895 56.400 -0.019 0.000 0.781 73 E CB -1.611 28.108 29.700 0.031 0.000 1.372 73 E HN 0.876 nan 8.360 nan 0.000 0.423 74 N N -0.684 117.953 118.700 -0.106 0.000 2.754 74 N HA -0.165 4.578 4.740 0.005 0.000 0.248 74 N C -0.298 175.253 175.510 0.069 0.000 1.093 74 N CA 1.287 54.318 53.050 -0.033 0.000 0.699 74 N CB -0.356 38.130 38.487 -0.002 0.000 1.016 74 N HN 0.195 nan 8.380 nan 0.000 0.552 75 K N 0.944 121.393 120.400 0.081 0.000 2.385 75 K HA 0.618 4.941 4.320 0.005 0.000 0.248 75 K C -1.109 175.463 176.600 -0.047 0.000 0.955 75 K CA -0.902 55.357 56.287 -0.047 0.000 0.816 75 K CB 1.564 34.004 32.500 -0.100 0.000 1.250 75 K HN 0.142 nan 8.250 nan 0.000 0.434 76 L N 3.832 124.848 121.223 -0.345 0.000 2.362 76 L HA 0.540 4.883 4.340 0.005 0.000 0.275 76 L C -1.715 174.831 176.870 -0.540 0.000 0.998 76 L CA -0.365 54.305 54.840 -0.283 0.000 0.820 76 L CB 0.984 42.889 42.059 -0.256 0.000 1.270 76 L HN 0.546 nan 8.230 nan 0.000 0.415 77 Y N 4.938 125.224 120.300 -0.023 0.000 2.425 77 Y HA 0.657 5.210 4.550 0.004 0.000 0.344 77 Y C -0.663 175.198 175.900 -0.065 0.000 0.969 77 Y CA -0.887 57.182 58.100 -0.051 0.000 1.052 77 Y CB 1.668 40.087 38.460 -0.070 0.000 1.215 77 Y HN 0.343 nan 8.280 nan 0.000 0.451 78 L N 3.814 125.079 121.223 0.069 0.000 2.329 78 L HA 0.738 5.081 4.340 0.005 0.000 0.279 78 L C -0.921 175.863 176.870 -0.144 0.000 1.014 78 L CA -1.222 53.571 54.840 -0.078 0.000 0.814 78 L CB 1.697 43.735 42.059 -0.035 0.000 1.257 78 L HN 0.338 nan 8.230 nan 0.000 0.424 79 V N 2.987 122.719 119.914 -0.303 0.000 2.384 79 V HA 0.480 4.603 4.120 0.005 0.000 0.287 79 V C -0.509 175.406 176.094 -0.299 0.000 1.020 79 V CA -0.356 61.808 62.300 -0.227 0.000 0.850 79 V CB 1.318 33.034 31.823 -0.178 0.000 0.987 79 V HN 0.399 nan 8.190 nan 0.000 0.436 80 F N 1.383 121.348 119.950 0.025 0.000 2.579 80 F HA 0.457 4.987 4.527 0.005 0.000 0.324 80 F C 0.569 176.411 175.800 0.070 0.000 1.058 80 F CA -0.925 57.104 58.000 0.048 0.000 0.944 80 F CB 1.476 40.505 39.000 0.048 0.000 1.245 80 F HN 0.563 nan 8.300 nan 0.000 0.477 81 E N 1.644 122.019 120.200 0.291 0.000 2.442 81 E HA -0.010 4.343 4.350 0.005 0.000 0.262 81 E C -1.404 175.319 176.600 0.205 0.000 1.004 81 E CA -0.131 56.389 56.400 0.201 0.000 0.928 81 E CB 0.535 30.319 29.700 0.139 0.000 0.937 81 E HN 0.465 nan 8.360 nan 0.000 0.446 82 F N 4.688 124.660 119.950 0.036 0.000 2.404 82 F HA 0.428 4.957 4.527 0.004 0.000 0.339 82 F C -1.281 174.479 175.800 -0.066 0.000 1.105 82 F CA -0.659 57.323 58.000 -0.030 0.000 1.087 82 F CB 0.661 39.615 39.000 -0.077 0.000 1.143 82 F HN 0.380 nan 8.300 nan 0.000 0.491 83 L N 5.740 126.394 121.223 -0.950 0.000 2.381 83 L HA 0.336 4.679 4.340 0.005 0.000 0.268 83 L C 0.296 176.512 176.870 -1.090 0.000 0.997 83 L CA -0.454 53.976 54.840 -0.683 0.000 0.818 83 L CB 1.956 43.812 42.059 -0.338 0.000 1.310 83 L HN 0.644 nan 8.230 nan 0.000 0.416 84 H N -0.408 118.369 119.070 -0.489 0.000 2.502 84 H HA 0.118 4.676 4.556 0.004 0.000 0.283 84 H C 0.102 175.327 175.328 -0.172 0.000 1.015 84 H CA 0.662 56.567 56.048 -0.239 0.000 1.298 84 H CB 0.352 30.135 29.762 0.034 0.000 1.411 84 H HN 0.512 nan 8.280 nan 0.000 0.556 85 Q N 0.404 120.148 119.800 -0.093 0.000 2.534 85 Q HA 0.240 4.583 4.340 0.005 0.000 0.290 85 Q C -1.734 174.199 176.000 -0.111 0.000 0.991 85 Q CA -1.032 54.735 55.803 -0.060 0.000 0.783 85 Q CB 1.993 30.728 28.738 -0.005 0.000 1.470 85 Q HN 0.262 nan 8.270 nan 0.000 0.406 86 D N 0.555 120.915 120.400 -0.067 0.000 2.392 86 D HA 0.218 4.861 4.640 0.005 0.000 0.246 86 D C 0.272 176.562 176.300 -0.017 0.000 1.013 86 D CA -0.749 53.202 54.000 -0.081 0.000 0.993 86 D CB 0.879 41.630 40.800 -0.083 0.000 1.219 86 D HN 0.471 nan 8.370 nan 0.000 0.538 87 L N 0.256 121.455 121.223 -0.040 0.000 2.217 87 L HA -0.020 4.322 4.340 0.005 0.000 0.211 87 L C 1.997 178.933 176.870 0.110 0.000 1.107 87 L CA 1.547 56.417 54.840 0.051 0.000 0.783 87 L CB -0.760 41.285 42.059 -0.023 0.000 0.919 87 L HN 0.590 nan 8.230 nan 0.000 0.442 88 K N 0.389 120.815 120.400 0.042 0.000 2.002 88 K HA -0.217 4.106 4.320 0.005 0.000 0.209 88 K C 1.995 178.640 176.600 0.075 0.000 1.048 88 K CA 1.824 58.141 56.287 0.050 0.000 0.930 88 K CB -0.179 32.326 32.500 0.009 0.000 0.714 88 K HN 0.373 nan 8.250 nan 0.000 0.438 89 K N -0.449 119.997 120.400 0.076 0.000 2.097 89 K HA -0.122 4.201 4.320 0.005 0.000 0.205 89 K C 2.174 178.860 176.600 0.143 0.000 1.050 89 K CA 1.275 57.614 56.287 0.087 0.000 0.938 89 K CB -0.291 32.252 32.500 0.072 0.000 0.718 89 K HN 0.096 nan 8.250 nan 0.000 0.442 90 F N 1.699 121.664 119.950 0.025 0.000 2.134 90 F HA -0.118 4.412 4.527 0.004 0.000 0.299 90 F C 2.097 177.934 175.800 0.062 0.000 1.097 90 F CA 1.363 59.394 58.000 0.051 0.000 1.264 90 F CB -0.094 38.952 39.000 0.077 0.000 1.001 90 F HN -0.071 nan 8.300 nan 0.000 0.479 91 M N -0.289 119.358 119.600 0.078 0.000 2.132 91 M HA -0.206 4.277 4.480 0.005 0.000 0.263 91 M C 1.777 178.046 176.300 -0.051 0.000 1.065 91 M CA 1.713 57.002 55.300 -0.018 0.000 1.122 91 M CB -0.553 32.091 32.600 0.074 0.000 1.365 91 M HN 0.010 nan 8.290 nan 0.000 0.411 92 D N 0.600 120.998 120.400 -0.004 0.000 2.117 92 D HA -0.111 4.532 4.640 0.005 0.000 0.197 92 D C 1.895 178.170 176.300 -0.041 0.000 0.987 92 D CA 1.641 55.637 54.000 -0.006 0.000 0.829 92 D CB -0.208 40.603 40.800 0.019 0.000 0.961 92 D HN 0.335 nan 8.370 nan 0.000 0.460 93 A N 0.236 123.020 122.820 -0.060 0.000 2.015 93 A HA -0.078 4.245 4.320 0.005 0.000 0.219 93 A C 1.990 179.486 177.584 -0.146 0.000 1.163 93 A CA 1.230 53.220 52.037 -0.079 0.000 0.646 93 A CB -0.086 18.888 19.000 -0.044 0.000 0.806 93 A HN 0.151 nan 8.150 nan 0.000 0.448 94 S N -0.260 115.292 115.700 -0.246 0.000 2.622 94 S HA 0.438 4.910 4.470 0.005 0.000 0.236 94 S C 1.569 176.086 174.600 -0.139 0.000 0.956 94 S CA 0.272 58.322 58.200 -0.250 0.000 0.971 94 S CB 0.309 63.246 63.200 -0.437 0.000 0.782 94 S HN 0.701 nan 8.310 nan 0.000 0.468 95 A N 1.936 124.700 122.820 -0.094 0.000 1.972 95 A HA -0.013 4.310 4.320 0.005 0.000 0.219 95 A C 1.987 179.541 177.584 -0.050 0.000 1.169 95 A CA 0.962 52.964 52.037 -0.059 0.000 0.635 95 A CB -0.430 18.548 19.000 -0.037 0.000 0.810 95 A HN 0.452 nan 8.150 nan 0.000 0.446 96 L N -0.893 120.301 121.223 -0.049 0.000 2.027 96 L HA -0.111 4.232 4.340 0.005 0.000 0.206 96 L C 2.664 179.510 176.870 -0.039 0.000 1.074 96 L CA 2.533 57.351 54.840 -0.038 0.000 0.745 96 L CB -1.135 40.906 42.059 -0.031 0.000 0.898 96 L HN 0.546 nan 8.230 nan 0.000 0.433 97 T N -1.825 112.700 114.554 -0.047 0.000 3.001 97 T HA 0.317 4.670 4.350 0.005 0.000 0.251 97 T C 0.733 175.406 174.700 -0.045 0.000 1.040 97 T CA 0.679 62.754 62.100 -0.041 0.000 0.985 97 T CB 0.023 68.868 68.868 -0.038 0.000 1.011 97 T HN 0.565 nan 8.240 nan 0.000 0.509 98 G N 1.397 110.161 108.800 -0.060 0.000 2.716 98 G HA2 -0.136 3.827 3.960 0.005 0.000 0.686 98 G HA3 -0.136 3.827 3.960 0.005 0.000 0.686 98 G C -0.560 174.305 174.900 -0.059 0.000 1.337 98 G CA -0.499 44.567 45.100 -0.056 0.000 0.829 98 G HN 0.586 nan 8.290 nan 0.000 0.599 99 I N 2.577 123.120 120.570 -0.045 0.000 2.618 99 I HA 0.186 4.359 4.170 0.005 0.000 0.284 99 I C -1.440 174.692 176.117 0.026 0.000 1.146 99 I CA -1.366 59.932 61.300 -0.003 0.000 1.425 99 I CB 0.687 38.746 38.000 0.098 0.000 1.383 99 I HN 0.258 nan 8.210 nan 0.000 0.562 100 P HA -0.058 nan 4.420 nan 0.000 0.266 100 P C 0.564 177.879 177.300 0.024 0.000 1.195 100 P CA -0.263 62.845 63.100 0.013 0.000 0.768 100 P CB 0.626 32.328 31.700 0.003 0.000 0.838 101 L N 6.678 127.920 121.223 0.032 0.000 2.043 101 L HA -0.109 4.234 4.340 0.005 0.000 0.212 101 L C -0.979 175.903 176.870 0.021 0.000 1.075 101 L CA 2.511 57.387 54.840 0.061 0.000 0.752 101 L CB -1.925 40.176 42.059 0.070 0.000 0.891 101 L HN 0.386 nan 8.230 nan 0.000 0.432 102 P HA -0.152 nan 4.420 nan 0.000 0.217 102 P C 1.869 179.123 177.300 -0.078 0.000 1.150 102 P CA 1.124 64.186 63.100 -0.064 0.000 0.832 102 P CB -0.051 31.612 31.700 -0.060 0.000 0.787 103 L N -0.963 120.204 121.223 -0.094 0.000 2.095 103 L HA -0.028 4.314 4.340 0.005 0.000 0.204 103 L C 2.143 178.871 176.870 -0.237 0.000 1.080 103 L CA 1.501 56.199 54.840 -0.236 0.000 0.759 103 L CB -1.081 40.833 42.059 -0.242 0.000 0.914 103 L HN -0.148 nan 8.230 nan 0.000 0.439 104 I N -0.355 120.205 120.570 -0.015 0.000 2.163 104 I HA -0.350 3.823 4.170 0.005 0.000 0.243 104 I C 2.549 178.777 176.117 0.186 0.000 1.085 104 I CA 1.661 63.052 61.300 0.151 0.000 1.347 104 I CB -0.420 37.727 38.000 0.246 0.000 1.044 104 I HN 0.302 nan 8.210 nan 0.000 0.408 105 K N 0.587 121.068 120.400 0.134 0.000 2.032 105 K HA -0.232 4.091 4.320 0.005 0.000 0.209 105 K C 2.387 179.116 176.600 0.215 0.000 1.048 105 K CA 1.932 58.299 56.287 0.133 0.000 0.927 105 K CB -0.156 32.243 32.500 -0.168 0.000 0.712 105 K HN 0.152 nan 8.250 nan 0.000 0.441 106 S N -0.544 115.210 115.700 0.091 0.000 2.356 106 S HA -0.168 4.305 4.470 0.005 0.000 0.223 106 S C 1.947 176.722 174.600 0.292 0.000 1.032 106 S CA 1.083 59.369 58.200 0.144 0.000 1.005 106 S CB -0.408 62.802 63.200 0.017 0.000 0.867 106 S HN 0.395 nan 8.310 nan 0.000 0.449 107 Y N 1.160 121.529 120.300 0.115 0.000 2.181 107 Y HA -0.004 4.549 4.550 0.005 0.000 0.288 107 Y C 2.328 178.273 175.900 0.075 0.000 1.146 107 Y CA 0.654 58.799 58.100 0.076 0.000 1.164 107 Y CB -1.300 37.203 38.460 0.073 0.000 0.982 107 Y HN 0.313 nan 8.280 nan 0.000 0.515 108 L N -0.848 120.546 121.223 0.285 0.000 2.046 108 L HA -0.211 4.132 4.340 0.005 0.000 0.208 108 L C 2.264 179.220 176.870 0.143 0.000 1.077 108 L CA 1.502 56.450 54.840 0.179 0.000 0.747 108 L CB -1.105 41.012 42.059 0.098 0.000 0.896 108 L HN 0.123 nan 8.230 nan 0.000 0.432 109 F N 0.237 120.159 119.950 -0.046 0.000 2.095 109 F HA -0.254 4.275 4.527 0.005 0.000 0.298 109 F C 2.469 178.131 175.800 -0.231 0.000 1.104 109 F CA 2.052 59.780 58.000 -0.454 0.000 1.232 109 F CB -0.436 38.315 39.000 -0.414 0.000 0.987 109 F HN 0.235 nan 8.300 nan 0.000 0.475 110 Q N 0.035 119.784 119.800 -0.086 0.000 2.046 110 Q HA -0.172 4.171 4.340 0.005 0.000 0.200 110 Q C 2.375 178.290 176.000 -0.141 0.000 0.975 110 Q CA 1.905 57.622 55.803 -0.143 0.000 0.836 110 Q CB -0.366 28.383 28.738 0.017 0.000 0.896 110 Q HN 0.453 nan 8.270 nan 0.000 0.428 111 L N 0.381 121.559 121.223 -0.074 0.000 2.079 111 L HA -0.222 4.121 4.340 0.005 0.000 0.210 111 L C 2.293 179.099 176.870 -0.107 0.000 1.081 111 L CA 0.948 55.745 54.840 -0.070 0.000 0.752 111 L CB -0.426 41.614 42.059 -0.031 0.000 0.896 111 L HN 0.248 nan 8.230 nan 0.000 0.433 112 L N -0.861 120.279 121.223 -0.139 0.000 2.131 112 L HA -0.233 4.110 4.340 0.005 0.000 0.210 112 L C 2.694 179.425 176.870 -0.232 0.000 1.092 112 L CA 1.200 55.947 54.840 -0.155 0.000 0.759 112 L CB -0.444 41.525 42.059 -0.150 0.000 0.903 112 L HN 0.344 nan 8.230 nan 0.000 0.435 113 Q N -0.475 119.131 119.800 -0.324 0.000 2.119 113 Q HA -0.138 4.205 4.340 0.005 0.000 0.201 113 Q C 2.327 178.089 176.000 -0.397 0.000 0.972 113 Q CA 1.370 56.981 55.803 -0.320 0.000 0.847 113 Q CB -0.337 28.222 28.738 -0.298 0.000 0.903 113 Q HN 0.615 nan 8.270 nan 0.000 0.433 114 G N 0.879 109.470 108.800 -0.349 0.000 2.421 114 G HA2 -0.213 3.750 3.960 0.005 0.000 0.216 114 G HA3 -0.213 3.750 3.960 0.005 0.000 0.216 114 G C 1.402 176.079 174.900 -0.371 0.000 1.171 114 G CA 0.425 45.273 45.100 -0.420 0.000 0.775 114 G HN 0.161 nan 8.290 nan 0.000 0.543 115 L N 0.591 121.651 121.223 -0.271 0.000 2.056 115 L HA -0.050 4.293 4.340 0.005 0.000 0.207 115 L C 3.436 180.017 176.870 -0.482 0.000 1.078 115 L CA 1.011 55.603 54.840 -0.414 0.000 0.749 115 L CB -0.481 41.381 42.059 -0.329 0.000 0.901 115 L HN 0.323 nan 8.230 nan 0.000 0.433 116 A N -0.051 122.613 122.820 -0.261 0.000 1.940 116 A HA -0.282 4.041 4.320 0.005 0.000 0.219 116 A C 2.156 179.663 177.584 -0.128 0.000 1.176 116 A CA 1.667 53.625 52.037 -0.132 0.000 0.631 116 A CB -0.792 18.154 19.000 -0.090 0.000 0.814 116 A HN 0.419 nan 8.150 nan 0.000 0.446 117 F N 0.471 120.222 119.950 -0.331 0.000 2.084 117 F HA -0.214 4.316 4.527 0.005 0.000 0.296 117 F C 2.459 178.167 175.800 -0.152 0.000 1.111 117 F CA 1.799 59.643 58.000 -0.261 0.000 1.224 117 F CB -0.739 37.989 39.000 -0.453 0.000 0.991 117 F HN 0.290 nan 8.300 nan 0.000 0.471 118 C N 0.244 119.338 119.300 -0.343 0.000 2.429 118 C HA -0.178 4.285 4.460 0.005 0.000 0.277 118 C C 2.646 177.602 174.990 -0.057 0.000 1.262 118 C CA 1.425 60.231 59.018 -0.355 0.000 1.733 118 C CB -1.886 25.440 27.740 -0.690 0.000 2.010 118 C HN 0.556 nan 8.230 nan 0.000 0.483 119 H N 0.879 119.908 119.070 -0.068 0.000 2.456 119 H HA -0.122 4.437 4.556 0.005 0.000 0.296 119 H C 2.418 177.683 175.328 -0.106 0.000 1.079 119 H CA 1.351 57.393 56.048 -0.011 0.000 1.322 119 H CB -0.004 29.781 29.762 0.037 0.000 1.388 119 H HN 0.620 nan 8.280 nan 0.000 0.538 120 S N 0.124 115.752 115.700 -0.120 0.000 2.453 120 S HA -0.141 4.332 4.470 0.005 0.000 0.231 120 S C 1.175 175.523 174.600 -0.419 0.000 1.005 120 S CA 0.932 58.967 58.200 -0.274 0.000 0.949 120 S CB -0.238 62.736 63.200 -0.376 0.000 0.774 120 S HN 0.543 nan 8.310 nan 0.000 0.510 121 H N 0.989 119.931 119.070 -0.214 0.000 2.520 121 H HA 0.450 5.009 4.556 0.005 0.000 0.284 121 H C 0.217 175.498 175.328 -0.078 0.000 1.037 121 H CA -0.307 55.632 56.048 -0.182 0.000 1.168 121 H CB 0.155 29.738 29.762 -0.298 0.000 1.497 121 H HN 0.293 nan 8.280 nan 0.000 0.547 122 R N -0.996 119.527 120.500 0.038 0.000 3.770 122 R HA -0.131 4.212 4.340 0.005 0.000 0.305 122 R C -0.996 175.370 176.300 0.109 0.000 1.184 122 R CA 0.483 56.618 56.100 0.059 0.000 0.823 122 R CB -2.405 27.913 30.300 0.030 0.000 1.285 122 R HN 0.048 nan 8.270 nan 0.000 0.499 123 V N 1.548 121.567 119.914 0.175 0.000 2.435 123 V HA 0.452 4.575 4.120 0.005 0.000 0.290 123 V C 0.265 176.638 176.094 0.464 0.000 1.030 123 V CA -0.724 61.725 62.300 0.248 0.000 0.881 123 V CB 1.592 33.546 31.823 0.219 0.000 0.983 123 V HN 0.027 nan 8.190 nan 0.000 0.445 124 L N 3.328 124.764 121.223 0.355 0.000 2.334 124 L HA 0.534 4.877 4.340 0.005 0.000 0.270 124 L C 1.115 177.981 176.870 -0.006 0.000 1.018 124 L CA -0.214 54.813 54.840 0.311 0.000 0.811 124 L CB 0.831 42.998 42.059 0.180 0.000 1.271 124 L HN 0.650 nan 8.230 nan 0.000 0.443 125 H N 1.345 120.136 119.070 -0.465 0.000 2.337 125 H HA 0.160 4.719 4.556 0.004 0.000 0.311 125 H C 0.656 175.818 175.328 -0.276 0.000 1.054 125 H CA 1.537 57.101 56.048 -0.806 0.000 1.385 125 H CB 0.619 29.698 29.762 -1.138 0.000 1.437 125 H HN 0.580 nan 8.280 nan 0.000 0.553 126 R N -0.902 119.648 120.500 0.084 0.000 3.590 126 R HA -0.175 4.168 4.340 0.005 0.000 0.463 126 R C -0.412 175.951 176.300 0.105 0.000 0.657 126 R CA 1.424 57.563 56.100 0.065 0.000 1.512 126 R CB -1.529 28.797 30.300 0.043 0.000 2.154 126 R HN 0.353 nan 8.270 nan 0.000 0.409 127 D N 0.550 121.126 120.400 0.293 0.000 2.992 127 D HA 0.288 4.931 4.640 0.005 0.000 0.372 127 D C -0.559 175.703 176.300 -0.063 0.000 1.374 127 D CA -0.201 53.889 54.000 0.149 0.000 0.769 127 D CB 0.347 41.239 40.800 0.154 0.000 1.215 127 D HN 0.103 nan 8.370 nan 0.000 0.473 128 L N 1.719 122.755 121.223 -0.312 0.000 2.456 128 L HA 0.280 4.623 4.340 0.005 0.000 0.272 128 L C 0.581 177.233 176.870 -0.363 0.000 1.189 128 L CA 0.476 54.994 54.840 -0.536 0.000 0.846 128 L CB 0.480 42.303 42.059 -0.394 0.000 1.111 128 L HN 0.190 nan 8.230 nan 0.000 0.475 129 K N 1.924 122.053 120.400 -0.452 0.000 2.625 129 K HA 0.338 4.661 4.320 0.005 0.000 0.284 129 K C -2.879 173.443 176.600 -0.464 0.000 0.984 129 K CA -1.503 54.380 56.287 -0.672 0.000 0.865 129 K CB 1.291 33.523 32.500 -0.446 0.000 1.468 129 K HN -0.040 nan 8.250 nan 0.000 0.407 130 P HA -0.230 nan 4.420 nan 0.000 0.216 130 P C 1.338 178.544 177.300 -0.156 0.000 1.150 130 P CA 1.394 64.363 63.100 -0.218 0.000 0.843 130 P CB 0.181 31.818 31.700 -0.104 0.000 0.787 131 Q N 0.064 119.773 119.800 -0.152 0.000 2.234 131 Q HA -0.181 4.161 4.340 0.005 0.000 0.206 131 Q C 0.618 176.544 176.000 -0.124 0.000 0.980 131 Q CA 1.575 57.308 55.803 -0.115 0.000 0.869 131 Q CB -0.346 28.329 28.738 -0.106 0.000 0.912 131 Q HN 0.321 nan 8.270 nan 0.000 0.436 132 N N -0.914 117.697 118.700 -0.148 0.000 2.275 132 N HA 0.144 4.887 4.740 0.005 0.000 0.236 132 N C -0.885 174.539 175.510 -0.143 0.000 1.154 132 N CA -0.039 52.934 53.050 -0.128 0.000 0.866 132 N CB 0.253 38.698 38.487 -0.070 0.000 1.093 132 N HN 0.071 nan 8.380 nan 0.000 0.515 133 L N 1.139 122.264 121.223 -0.164 0.000 2.276 133 L HA 0.485 4.828 4.340 0.005 0.000 0.286 133 L C -0.551 176.205 176.870 -0.191 0.000 1.024 133 L CA -0.697 54.038 54.840 -0.174 0.000 0.826 133 L CB 1.193 43.141 42.059 -0.186 0.000 1.211 133 L HN 0.021 nan 8.230 nan 0.000 0.422 134 L N 5.246 126.351 121.223 -0.197 0.000 2.325 134 L HA 0.669 5.012 4.340 0.005 0.000 0.278 134 L C -0.156 176.566 176.870 -0.246 0.000 1.023 134 L CA -0.781 53.933 54.840 -0.211 0.000 0.811 134 L CB 1.989 43.925 42.059 -0.205 0.000 1.249 134 L HN 0.552 nan 8.230 nan 0.000 0.431 135 I N -0.344 120.079 120.570 -0.245 0.000 2.689 135 I HA 0.628 4.801 4.170 0.005 0.000 0.299 135 I C -0.959 175.063 176.117 -0.159 0.000 1.059 135 I CA -0.697 60.446 61.300 -0.261 0.000 1.055 135 I CB 2.170 39.941 38.000 -0.382 0.000 1.243 135 I HN 0.633 nan 8.210 nan 0.000 0.425 136 N N 1.209 119.844 118.700 -0.108 0.000 2.619 136 N HA 0.364 5.107 4.740 0.005 0.000 0.294 136 N C 0.541 176.024 175.510 -0.045 0.000 1.279 136 N CA -0.170 52.853 53.050 -0.045 0.000 0.867 136 N CB 0.691 39.172 38.487 -0.009 0.000 1.329 136 N HN 0.727 nan 8.380 nan 0.000 0.557 137 T N -3.629 110.905 114.554 -0.032 0.000 3.160 137 T HA 0.068 4.421 4.350 0.005 0.000 0.257 137 T C 0.325 175.021 174.700 -0.008 0.000 1.147 137 T CA 0.546 62.626 62.100 -0.034 0.000 1.064 137 T CB -0.285 68.555 68.868 -0.048 0.000 0.949 137 T HN 0.519 nan 8.240 nan 0.000 0.526 138 E N 0.926 121.126 120.200 0.000 0.000 2.474 138 E HA 0.256 4.609 4.350 0.005 0.000 0.195 138 E C 1.637 178.251 176.600 0.025 0.000 1.039 138 E CA 0.514 56.921 56.400 0.011 0.000 0.881 138 E CB 0.163 29.868 29.700 0.009 0.000 0.970 138 E HN 0.692 nan 8.360 nan 0.000 0.486 139 G N 1.253 110.076 108.800 0.039 0.000 2.176 139 G HA2 -0.253 3.710 3.960 0.005 0.000 0.232 139 G HA3 -0.253 3.710 3.960 0.005 0.000 0.232 139 G C 0.498 175.494 174.900 0.160 0.000 0.986 139 G CA 0.088 45.241 45.100 0.087 0.000 0.643 139 G HN 0.522 nan 8.290 nan 0.000 0.522 140 A N -0.391 122.475 122.820 0.078 0.000 2.304 140 A HA 0.855 5.178 4.320 0.005 0.000 0.271 140 A C 0.052 177.607 177.584 -0.048 0.000 1.091 140 A CA 0.254 52.314 52.037 0.039 0.000 0.812 140 A CB 0.953 19.946 19.000 -0.011 0.000 1.056 140 A HN 1.433 nan 8.150 nan 0.000 0.489 141 I N -0.173 120.326 120.570 -0.119 0.000 2.686 141 I HA 0.542 4.715 4.170 0.005 0.000 0.295 141 I C -1.071 174.949 176.117 -0.162 0.000 1.114 141 I CA -0.597 60.529 61.300 -0.290 0.000 1.038 141 I CB 1.915 39.545 38.000 -0.617 0.000 1.238 141 I HN 0.716 nan 8.210 nan 0.000 0.420 142 K N 6.599 126.906 120.400 -0.155 0.000 2.469 142 K HA 0.533 4.856 4.320 0.005 0.000 0.254 142 K C -1.705 174.857 176.600 -0.062 0.000 0.939 142 K CA -0.829 55.410 56.287 -0.080 0.000 0.812 142 K CB 2.629 35.090 32.500 -0.064 0.000 1.301 142 K HN 0.393 nan 8.250 nan 0.000 0.433 143 L N 2.083 123.318 121.223 0.020 0.000 2.276 143 L HA 0.408 4.750 4.340 0.005 0.000 0.286 143 L C 0.077 177.023 176.870 0.127 0.000 1.061 143 L CA -0.186 54.714 54.840 0.099 0.000 0.807 143 L CB 1.336 43.580 42.059 0.307 0.000 1.177 143 L HN 0.700 nan 8.230 nan 0.000 0.429 144 A N 1.690 124.540 122.820 0.050 0.000 2.295 144 A HA 0.588 4.911 4.320 0.005 0.000 0.318 144 A C 0.157 177.787 177.584 0.077 0.000 1.134 144 A CA -0.393 51.617 52.037 -0.046 0.000 0.827 144 A CB 0.496 19.388 19.000 -0.179 0.000 1.136 144 A HN 0.844 nan 8.150 nan 0.000 0.493 145 D N -1.403 118.942 120.400 -0.093 0.000 3.041 145 D HA -0.162 4.481 4.640 0.005 0.000 0.220 145 D C -0.446 175.755 176.300 -0.164 0.000 1.157 145 D CA 1.157 55.133 54.000 -0.041 0.000 0.876 145 D CB -1.902 38.911 40.800 0.022 0.000 1.107 145 D HN 0.430 nan 8.370 nan 0.000 0.422 146 F N 0.671 120.562 119.950 -0.097 0.000 2.578 146 F HA 0.363 4.893 4.527 0.005 0.000 0.376 146 F C 1.951 177.669 175.800 -0.137 0.000 1.085 146 F CA 2.043 59.955 58.000 -0.146 0.000 1.260 146 F CB 0.718 39.766 39.000 0.079 0.000 1.095 146 F HN 0.193 nan 8.300 nan 0.000 0.573 147 G N 4.137 112.889 108.800 -0.080 0.000 2.234 147 G HA2 -0.317 3.646 3.960 0.005 0.000 0.260 147 G HA3 -0.317 3.646 3.960 0.005 0.000 0.260 147 G C 1.113 175.918 174.900 -0.157 0.000 0.987 147 G CA 0.413 45.508 45.100 -0.008 0.000 0.625 147 G HN 0.636 nan 8.290 nan 0.000 0.532 148 L N 0.285 121.392 121.223 -0.193 0.000 2.141 148 L HA 0.067 4.410 4.340 0.005 0.000 0.209 148 L C 3.290 180.022 176.870 -0.230 0.000 1.094 148 L CA 1.627 56.299 54.840 -0.279 0.000 0.763 148 L CB -0.746 41.314 42.059 0.002 0.000 0.908 148 L HN 0.449 nan 8.230 nan 0.000 0.437 149 A N 0.661 123.438 122.820 -0.072 0.000 1.902 149 A HA -0.261 4.062 4.320 0.005 0.000 0.217 149 A C 2.440 180.027 177.584 0.006 0.000 1.181 149 A CA 1.945 54.013 52.037 0.051 0.000 0.623 149 A CB -0.533 18.498 19.000 0.051 0.000 0.818 149 A HN 0.380 nan 8.150 nan 0.000 0.443 150 R N -0.463 120.006 120.500 -0.052 0.000 2.092 150 R HA 0.010 4.353 4.340 0.005 0.000 0.231 150 R C 2.173 178.400 176.300 -0.121 0.000 1.119 150 R CA 1.427 57.504 56.100 -0.038 0.000 0.970 150 R CB -0.392 29.895 30.300 -0.022 0.000 0.864 150 R HN 0.399 nan 8.270 nan 0.000 0.440 151 A N -0.248 122.387 122.820 -0.308 0.000 1.929 151 A HA -0.035 4.288 4.320 0.005 0.000 0.216 151 A C 1.258 178.601 177.584 -0.401 0.000 1.176 151 A CA 1.004 52.735 52.037 -0.509 0.000 0.628 151 A CB -0.174 18.257 19.000 -0.948 0.000 0.816 151 A HN 0.417 nan 8.150 nan 0.000 0.444 152 F N -1.551 118.316 119.950 -0.138 0.000 2.746 152 F HA 0.466 4.996 4.527 0.006 0.000 0.313 152 F C 1.296 177.108 175.800 0.019 0.000 1.095 152 F CA -0.160 57.745 58.000 -0.159 0.000 1.224 152 F CB -0.371 38.310 39.000 -0.532 0.000 1.060 152 F HN 0.430 nan 8.300 nan 0.000 0.584 153 G N 0.667 109.593 108.800 0.210 0.000 2.746 153 G HA2 -0.004 3.959 3.960 0.005 0.000 0.685 153 G HA3 -0.004 3.959 3.960 0.005 0.000 0.685 153 G C -1.336 173.740 174.900 0.293 0.000 1.350 153 G CA -0.777 44.449 45.100 0.210 0.000 0.837 153 G HN 0.081 nan 8.290 nan 0.000 0.564 154 V N 3.308 123.341 119.914 0.198 0.000 2.350 154 V HA 0.582 4.705 4.120 0.005 0.000 0.285 154 V C -1.031 175.121 176.094 0.097 0.000 1.014 154 V CA -0.619 61.770 62.300 0.147 0.000 0.831 154 V CB 1.202 33.083 31.823 0.097 0.000 1.000 154 V HN 0.898 nan 8.190 nan 0.000 0.433 155 P HA 0.364 nan 4.420 nan 0.000 0.278 155 P C 0.879 178.188 177.300 0.015 0.000 1.266 155 P CA -0.346 62.784 63.100 0.050 0.000 0.807 155 P CB 1.765 33.492 31.700 0.045 0.000 1.094 156 V N -0.440 119.484 119.914 0.016 0.000 2.453 156 V HA -0.037 4.086 4.120 0.005 0.000 0.247 156 V C 1.167 177.253 176.094 -0.013 0.000 1.048 156 V CA 1.494 63.796 62.300 0.003 0.000 1.049 156 V CB -0.684 31.145 31.823 0.009 0.000 0.672 156 V HN 0.523 nan 8.190 nan 0.000 0.457 157 R N 0.030 120.524 120.500 -0.010 0.000 2.807 157 R HA 0.488 4.830 4.340 0.005 0.000 0.276 157 R C 0.040 176.310 176.300 -0.050 0.000 0.979 157 R CA -0.159 55.925 56.100 -0.027 0.000 0.928 157 R CB 1.196 31.500 30.300 0.007 0.000 1.191 157 R HN 0.353 nan 8.270 nan 0.000 0.471 158 T N -1.566 112.932 114.554 -0.093 0.000 2.732 158 T HA 0.042 4.394 4.350 0.005 0.000 0.287 158 T C 1.508 176.133 174.700 -0.126 0.000 0.993 158 T CA -0.164 61.880 62.100 -0.094 0.000 0.966 158 T CB 0.110 68.913 68.868 -0.108 0.000 1.047 158 T HN 0.641 nan 8.240 nan 0.000 0.527 159 Y N -0.266 119.922 120.300 -0.186 0.000 2.403 159 Y HA 0.042 4.596 4.550 0.007 0.000 0.291 159 Y C 1.933 177.591 175.900 -0.403 0.000 1.143 159 Y CA 1.060 59.033 58.100 -0.211 0.000 1.257 159 Y CB -1.657 36.725 38.460 -0.130 0.000 0.984 159 Y HN 0.693 nan 8.280 nan 0.000 0.550 160 T N -3.239 110.620 114.554 -1.158 0.000 3.186 160 T HA 0.204 4.557 4.350 0.005 0.000 0.257 160 T C 0.110 174.348 174.700 -0.771 0.000 1.029 160 T CA 0.232 61.690 62.100 -1.071 0.000 0.916 160 T CB -0.739 67.591 68.868 -0.898 0.000 1.041 160 T HN 0.686 nan 8.240 nan 0.000 0.562 161 H N -0.853 118.098 119.070 -0.198 0.000 3.642 161 H HA -0.145 4.413 4.556 0.003 0.000 0.185 161 H C 0.252 175.515 175.328 -0.109 0.000 0.992 161 H CA 1.120 57.098 56.048 -0.117 0.000 1.216 161 H CB -1.667 28.039 29.762 -0.094 0.000 1.055 161 H HN 0.718 nan 8.280 nan 0.000 0.351 162 E N 2.205 122.344 120.200 -0.102 0.000 2.384 162 E HA 0.298 4.651 4.350 0.005 0.000 0.266 162 E C 0.138 176.692 176.600 -0.076 0.000 1.012 162 E CA -0.128 56.220 56.400 -0.087 0.000 0.901 162 E CB 0.847 30.473 29.700 -0.124 0.000 0.967 162 E HN 0.105 nan 8.360 nan 0.000 0.435 163 V N 5.008 124.883 119.914 -0.065 0.000 2.529 163 V HA -0.036 4.087 4.120 0.005 0.000 0.292 163 V C 0.259 176.295 176.094 -0.097 0.000 1.028 163 V CA -0.210 62.050 62.300 -0.066 0.000 1.074 163 V CB 1.060 32.849 31.823 -0.057 0.000 0.958 163 V HN 0.468 nan 8.190 nan 0.000 0.481 164 V N 4.993 124.857 119.914 -0.084 0.000 2.470 164 V HA 0.073 4.196 4.120 0.005 0.000 0.276 164 V C 0.915 176.947 176.094 -0.104 0.000 1.040 164 V CA 0.189 62.432 62.300 -0.094 0.000 1.008 164 V CB 1.246 33.027 31.823 -0.070 0.000 0.990 164 V HN 1.038 nan 8.190 nan 0.000 0.477 165 T N 5.507 119.967 114.554 -0.157 0.000 2.946 165 T HA 0.159 4.512 4.350 0.005 0.000 0.311 165 T C 0.926 175.576 174.700 -0.084 0.000 1.063 165 T CA 0.105 62.059 62.100 -0.244 0.000 1.139 165 T CB 0.125 68.731 68.868 -0.436 0.000 0.994 165 T HN 0.537 nan 8.240 nan 0.000 0.547 166 L N 3.609 124.810 121.223 -0.036 0.000 2.585 166 L HA 0.172 4.515 4.340 0.005 0.000 0.226 166 L C 1.667 178.645 176.870 0.179 0.000 1.113 166 L CA -0.281 54.608 54.840 0.080 0.000 0.876 166 L CB -0.104 42.006 42.059 0.085 0.000 1.072 166 L HN 0.687 nan 8.230 nan 0.000 0.468 167 W N 0.048 121.253 121.300 -0.158 0.000 2.364 167 W HA -0.182 4.481 4.660 0.005 0.000 0.281 167 W C 1.544 177.764 176.519 -0.498 0.000 1.219 167 W CA 0.652 57.753 57.345 -0.407 0.000 1.220 167 W CB -0.923 28.095 29.460 -0.737 0.000 1.127 167 W HN 0.217 nan 8.180 nan 0.000 0.556 168 Y N -0.903 119.618 120.300 0.367 0.000 2.555 168 Y HA 0.277 4.830 4.550 0.004 0.000 0.259 168 Y C 1.159 177.270 175.900 0.351 0.000 1.179 168 Y CA -0.810 57.495 58.100 0.341 0.000 1.230 168 Y CB -0.547 38.034 38.460 0.201 0.000 1.146 168 Y HN -0.308 nan 8.280 nan 0.000 0.526 169 R N 1.852 122.524 120.500 0.286 0.000 2.389 169 R HA 0.553 4.895 4.340 0.005 0.000 0.295 169 R C 0.185 176.407 176.300 -0.130 0.000 1.075 169 R CA -0.203 55.955 56.100 0.096 0.000 1.005 169 R CB 0.454 30.764 30.300 0.017 0.000 0.987 169 R HN 0.240 nan 8.270 nan 0.000 0.452 170 A N 6.268 128.884 122.820 -0.340 0.000 2.445 170 A HA 0.217 4.540 4.320 0.005 0.000 0.242 170 A C -1.585 175.617 177.584 -0.637 0.000 1.075 170 A CA -1.287 50.206 52.037 -0.908 0.000 0.777 170 A CB 0.184 18.900 19.000 -0.475 0.000 1.013 170 A HN 0.771 nan 8.150 nan 0.000 0.493 171 P HA -0.191 nan 4.420 nan 0.000 0.218 171 P C 1.007 178.380 177.300 0.121 0.000 1.149 171 P CA 1.483 64.463 63.100 -0.199 0.000 0.817 171 P CB 0.073 31.797 31.700 0.039 0.000 0.785 172 E N 0.675 120.976 120.200 0.168 0.000 2.150 172 E HA -0.135 4.218 4.350 0.005 0.000 0.193 172 E C 2.139 178.846 176.600 0.177 0.000 0.985 172 E CA 0.937 57.538 56.400 0.334 0.000 0.814 172 E CB -1.202 28.727 29.700 0.381 0.000 0.752 172 E HN 0.303 nan 8.360 nan 0.000 0.466 173 I N 1.022 121.611 120.570 0.032 0.000 2.202 173 I HA -0.231 3.942 4.170 0.005 0.000 0.242 173 I C 2.685 178.817 176.117 0.026 0.000 1.091 173 I CA 0.848 62.147 61.300 -0.003 0.000 1.368 173 I CB -0.260 37.617 38.000 -0.204 0.000 1.058 173 I HN 0.016 nan 8.210 nan 0.000 0.410 174 L N 0.221 121.437 121.223 -0.011 0.000 2.131 174 L HA -0.187 4.156 4.340 0.005 0.000 0.210 174 L C 2.111 179.016 176.870 0.057 0.000 1.092 174 L CA 1.171 56.007 54.840 -0.007 0.000 0.759 174 L CB -0.326 41.695 42.059 -0.063 0.000 0.903 174 L HN 0.289 nan 8.230 nan 0.000 0.435 175 L N -0.606 120.685 121.223 0.114 0.000 2.591 175 L HA 0.178 4.521 4.340 0.005 0.000 0.228 175 L C 1.287 178.224 176.870 0.112 0.000 1.133 175 L CA 0.442 55.374 54.840 0.153 0.000 0.880 175 L CB -0.212 41.953 42.059 0.177 0.000 1.033 175 L HN 0.438 nan 8.230 nan 0.000 0.450 176 G N -0.472 108.386 108.800 0.096 0.000 2.132 176 G HA2 -0.292 3.671 3.960 0.005 0.000 0.234 176 G HA3 -0.292 3.671 3.960 0.005 0.000 0.234 176 G C 0.279 175.215 174.900 0.059 0.000 0.989 176 G CA -0.032 45.110 45.100 0.070 0.000 0.676 176 G HN 0.333 nan 8.290 nan 0.000 0.522 177 C N 0.659 120.026 119.300 0.112 0.000 2.648 177 C HA 0.484 4.947 4.460 0.005 0.000 0.419 177 C C 2.070 177.063 174.990 0.006 0.000 1.352 177 C CA 0.700 59.774 59.018 0.094 0.000 1.816 177 C CB 0.067 27.933 27.740 0.210 0.000 2.598 177 C HN 0.562 nan 8.230 nan 0.000 0.598 178 K N 2.959 123.216 120.400 -0.239 0.000 2.186 178 K HA 0.019 4.341 4.320 0.005 0.000 0.202 178 K C -0.172 175.895 176.600 -0.887 0.000 1.052 178 K CA 1.408 57.338 56.287 -0.594 0.000 0.965 178 K CB 0.124 32.089 32.500 -0.892 0.000 0.746 178 K HN 0.774 nan 8.250 nan 0.000 0.457 179 Y N 0.852 121.023 120.300 -0.216 0.000 2.685 179 Y HA 0.151 4.704 4.550 0.005 0.000 0.339 179 Y C -0.509 175.266 175.900 -0.208 0.000 0.961 179 Y CA -2.017 55.918 58.100 -0.275 0.000 1.330 179 Y CB -0.943 37.445 38.460 -0.121 0.000 1.269 179 Y HN -0.008 nan 8.280 nan 0.000 0.566 180 Y N -0.695 119.679 120.300 0.123 0.000 2.709 180 Y HA 0.297 4.850 4.550 0.005 0.000 0.348 180 Y C 0.836 176.791 175.900 0.091 0.000 1.267 180 Y CA -0.859 57.303 58.100 0.103 0.000 1.486 180 Y CB 0.090 38.593 38.460 0.071 0.000 1.356 180 Y HN 0.212 nan 8.280 nan 0.000 0.639 181 S N -0.785 115.083 115.700 0.280 0.000 2.776 181 S HA 0.326 4.798 4.470 0.005 0.000 0.306 181 S C 1.073 175.719 174.600 0.077 0.000 1.114 181 S CA -0.264 58.022 58.200 0.143 0.000 0.973 181 S CB 0.813 64.066 63.200 0.089 0.000 1.250 181 S HN 0.960 nan 8.310 nan 0.000 0.549 182 T N -1.868 112.639 114.554 -0.078 0.000 2.946 182 T HA -0.044 4.309 4.350 0.005 0.000 0.271 182 T C 1.871 176.470 174.700 -0.169 0.000 1.104 182 T CA 1.151 63.030 62.100 -0.368 0.000 1.114 182 T CB -1.057 67.312 68.868 -0.832 0.000 0.867 182 T HN 0.932 nan 8.240 nan 0.000 0.513 183 A N 1.852 124.668 122.820 -0.006 0.000 2.019 183 A HA 0.066 4.389 4.320 0.005 0.000 0.219 183 A C 2.682 180.357 177.584 0.153 0.000 1.164 183 A CA 1.583 53.676 52.037 0.093 0.000 0.644 183 A CB -1.091 17.965 19.000 0.094 0.000 0.805 183 A HN 0.855 nan 8.150 nan 0.000 0.449 184 V N -2.015 117.970 119.914 0.119 0.000 2.490 184 V HA -0.214 3.909 4.120 0.005 0.000 0.250 184 V C 1.592 177.801 176.094 0.192 0.000 1.061 184 V CA 2.463 64.832 62.300 0.115 0.000 1.064 184 V CB -0.721 31.090 31.823 -0.020 0.000 0.670 184 V HN 0.424 nan 8.190 nan 0.000 0.461 185 D N 0.382 120.905 120.400 0.206 0.000 2.194 185 D HA 0.030 4.673 4.640 0.005 0.000 0.204 185 D C 2.255 178.704 176.300 0.249 0.000 0.964 185 D CA 1.165 55.306 54.000 0.235 0.000 0.846 185 D CB -0.007 41.007 40.800 0.357 0.000 0.962 185 D HN 0.420 nan 8.370 nan 0.000 0.490 186 I N 0.658 121.394 120.570 0.277 0.000 2.226 186 I HA -0.223 3.950 4.170 0.005 0.000 0.245 186 I C 2.382 178.631 176.117 0.220 0.000 1.100 186 I CA 0.792 62.229 61.300 0.228 0.000 1.374 186 I CB -0.840 37.289 38.000 0.214 0.000 1.057 186 I HN 0.270 nan 8.210 nan 0.000 0.413 187 W N 2.247 123.607 121.300 0.099 0.000 2.333 187 W HA -0.230 4.433 4.660 0.004 0.000 0.316 187 W C 2.589 179.191 176.519 0.138 0.000 1.215 187 W CA 1.931 59.337 57.345 0.100 0.000 1.278 187 W CB -0.420 29.089 29.460 0.082 0.000 1.154 187 W HN 0.092 nan 8.180 nan 0.000 0.486 188 S N 1.351 117.295 115.700 0.407 0.000 2.359 188 S HA -0.248 4.225 4.470 0.005 0.000 0.224 188 S C 1.726 176.427 174.600 0.168 0.000 1.035 188 S CA 1.656 60.056 58.200 0.333 0.000 1.018 188 S CB -0.960 62.384 63.200 0.239 0.000 0.876 188 S HN 0.250 nan 8.310 nan 0.000 0.448 189 L N 2.054 123.344 121.223 0.111 0.000 2.083 189 L HA 0.052 4.395 4.340 0.005 0.000 0.209 189 L C 2.237 179.162 176.870 0.092 0.000 1.083 189 L CA 1.781 56.666 54.840 0.076 0.000 0.752 189 L CB -1.278 40.823 42.059 0.070 0.000 0.899 189 L HN 0.314 nan 8.230 nan 0.000 0.433 190 G N -1.521 107.301 108.800 0.037 0.000 2.422 190 G HA2 -0.253 3.710 3.960 0.005 0.000 0.218 190 G HA3 -0.253 3.710 3.960 0.005 0.000 0.218 190 G C 1.597 176.449 174.900 -0.079 0.000 1.146 190 G CA 0.931 46.032 45.100 0.002 0.000 0.769 190 G HN 0.516 nan 8.290 nan 0.000 0.547 191 C N 0.338 119.566 119.300 -0.120 0.000 2.425 191 C HA 0.062 4.525 4.460 0.005 0.000 0.277 191 C C 2.826 177.865 174.990 0.081 0.000 1.280 191 C CA 0.393 59.359 59.018 -0.085 0.000 1.744 191 C CB -0.912 26.894 27.740 0.110 0.000 1.989 191 C HN 0.474 nan 8.230 nan 0.000 0.491 192 I N 0.025 120.700 120.570 0.176 0.000 2.252 192 I HA -0.168 4.005 4.170 0.005 0.000 0.245 192 I C 2.448 178.669 176.117 0.175 0.000 1.102 192 I CA 1.315 62.710 61.300 0.158 0.000 1.385 192 I CB -0.589 37.436 38.000 0.043 0.000 1.064 192 I HN 0.235 nan 8.210 nan 0.000 0.414 193 F N 2.453 122.396 119.950 -0.011 0.000 2.065 193 F HA -0.296 4.234 4.527 0.004 0.000 0.298 193 F C 2.466 178.221 175.800 -0.074 0.000 1.112 193 F CA 1.482 59.471 58.000 -0.019 0.000 1.212 193 F CB -0.912 38.057 39.000 -0.051 0.000 0.975 193 F HN 0.041 nan 8.300 nan 0.000 0.476 194 A N -0.188 122.489 122.820 -0.238 0.000 1.933 194 A HA -0.245 4.078 4.320 0.005 0.000 0.218 194 A C 2.287 179.730 177.584 -0.235 0.000 1.175 194 A CA 1.751 53.536 52.037 -0.419 0.000 0.628 194 A CB -1.048 17.650 19.000 -0.503 0.000 0.814 194 A HN 0.603 nan 8.150 nan 0.000 0.444 195 E N -0.690 119.444 120.200 -0.110 0.000 2.106 195 E HA -0.161 4.192 4.350 0.005 0.000 0.192 195 E C 2.033 178.637 176.600 0.008 0.000 0.984 195 E CA 1.189 57.563 56.400 -0.042 0.000 0.806 195 E CB -0.193 29.550 29.700 0.071 0.000 0.750 195 E HN 0.652 nan 8.360 nan 0.000 0.458 196 M N -0.004 119.640 119.600 0.073 0.000 2.132 196 M HA -0.148 4.335 4.480 0.005 0.000 0.263 196 M C 2.276 178.611 176.300 0.059 0.000 1.065 196 M CA 0.978 56.346 55.300 0.112 0.000 1.122 196 M CB 0.037 32.768 32.600 0.218 0.000 1.365 196 M HN 0.099 nan 8.290 nan 0.000 0.411 197 V N 0.143 120.064 119.914 0.012 0.000 2.307 197 V HA -0.221 3.902 4.120 0.005 0.000 0.245 197 V C 2.527 178.576 176.094 -0.076 0.000 1.045 197 V CA 2.350 64.626 62.300 -0.040 0.000 1.024 197 V CB -1.131 30.600 31.823 -0.153 0.000 0.651 197 V HN 0.626 nan 8.190 nan 0.000 0.449 198 T N -2.901 111.582 114.554 -0.119 0.000 3.081 198 T HA 0.031 4.384 4.350 0.005 0.000 0.255 198 T C 1.066 175.712 174.700 -0.091 0.000 1.113 198 T CA 0.320 62.347 62.100 -0.122 0.000 1.082 198 T CB -0.113 68.650 68.868 -0.175 0.000 0.939 198 T HN 0.522 nan 8.240 nan 0.000 0.506 199 R N -0.246 120.215 120.500 -0.065 0.000 3.878 199 R HA -0.120 4.223 4.340 0.005 0.000 0.330 199 R C 0.046 176.315 176.300 -0.052 0.000 1.186 199 R CA 0.746 56.819 56.100 -0.044 0.000 0.885 199 R CB -2.103 28.171 30.300 -0.043 0.000 1.377 199 R HN 0.549 nan 8.270 nan 0.000 0.523 200 R N 0.248 120.699 120.500 -0.081 0.000 2.584 200 R HA 0.597 4.940 4.340 0.005 0.000 0.276 200 R C -0.923 175.287 176.300 -0.150 0.000 1.046 200 R CA 0.018 56.052 56.100 -0.109 0.000 0.906 200 R CB 1.632 31.846 30.300 -0.143 0.000 1.215 200 R HN 0.167 nan 8.270 nan 0.000 0.449 201 A N 3.439 126.157 122.820 -0.171 0.000 2.540 201 A HA 0.029 4.352 4.320 0.005 0.000 0.239 201 A C 0.860 178.200 177.584 -0.406 0.000 1.061 201 A CA -0.188 51.698 52.037 -0.252 0.000 0.758 201 A CB 0.303 19.003 19.000 -0.500 0.000 0.991 201 A HN 0.759 nan 8.150 nan 0.000 0.502 202 L N 2.017 122.959 121.223 -0.468 0.000 2.044 202 L HA 0.170 4.513 4.340 0.005 0.000 0.205 202 L C 0.102 176.483 176.870 -0.814 0.000 1.075 202 L CA 1.876 56.267 54.840 -0.748 0.000 0.747 202 L CB -0.262 41.188 42.059 -1.014 0.000 0.903 202 L HN 0.597 nan 8.230 nan 0.000 0.435 203 F N 1.035 120.759 119.950 -0.376 0.000 2.660 203 F HA 0.406 4.936 4.527 0.004 0.000 0.352 203 F C -2.141 173.278 175.800 -0.635 0.000 1.257 203 F CA -2.927 54.852 58.000 -0.368 0.000 1.200 203 F CB 0.325 39.215 39.000 -0.183 0.000 1.473 203 F HN 0.014 nan 8.300 nan 0.000 0.561 204 P HA 0.145 nan 4.420 nan 0.000 0.220 204 P C 0.662 177.553 177.300 -0.681 0.000 1.806 204 P CA 0.189 62.293 63.100 -1.659 0.000 0.976 204 P CB 0.281 31.091 31.700 -1.483 0.000 1.952 205 G N 2.083 110.721 108.800 -0.269 0.000 2.491 205 G HA2 0.129 4.091 3.960 0.005 0.000 0.242 205 G HA3 0.129 4.091 3.960 0.005 0.000 0.242 205 G C 0.436 175.452 174.900 0.194 0.000 1.266 205 G CA -0.318 44.782 45.100 0.001 0.000 0.844 205 G HN 0.330 nan 8.290 nan 0.000 0.571 206 D N -1.570 118.883 120.400 0.089 0.000 2.535 206 D HA 0.183 4.825 4.640 0.005 0.000 0.229 206 D C 0.515 176.836 176.300 0.035 0.000 1.238 206 D CA 0.171 54.234 54.000 0.106 0.000 0.824 206 D CB 0.110 40.964 40.800 0.089 0.000 1.045 206 D HN 0.527 nan 8.370 nan 0.000 0.500 207 S N -1.707 113.992 115.700 -0.002 0.000 2.595 207 S HA 0.242 4.715 4.470 0.005 0.000 0.270 207 S C 0.424 174.975 174.600 -0.082 0.000 1.145 207 S CA -0.802 57.373 58.200 -0.041 0.000 0.825 207 S CB 1.322 64.487 63.200 -0.059 0.000 1.107 207 S HN -0.134 nan 8.310 nan 0.000 0.461 208 E N -0.037 120.107 120.200 -0.093 0.000 2.077 208 E HA -0.116 4.237 4.350 0.005 0.000 0.193 208 E C 1.541 177.998 176.600 -0.240 0.000 0.989 208 E CA 1.431 57.756 56.400 -0.126 0.000 0.800 208 E CB -0.243 29.403 29.700 -0.090 0.000 0.746 208 E HN 0.560 nan 8.360 nan 0.000 0.452 209 I N 1.531 121.923 120.570 -0.297 0.000 2.439 209 I HA -0.205 3.967 4.170 0.005 0.000 0.251 209 I C 1.864 177.594 176.117 -0.646 0.000 1.139 209 I CA 1.387 62.345 61.300 -0.569 0.000 1.438 209 I CB -0.048 37.607 38.000 -0.574 0.000 1.085 209 I HN -0.028 nan 8.210 nan 0.000 0.427 210 D N -0.774 119.418 120.400 -0.346 0.000 2.144 210 D HA -0.258 4.385 4.640 0.005 0.000 0.200 210 D C 2.142 178.302 176.300 -0.233 0.000 0.978 210 D CA 1.025 54.887 54.000 -0.230 0.000 0.833 210 D CB 0.011 40.742 40.800 -0.115 0.000 0.961 210 D HN 0.302 nan 8.370 nan 0.000 0.470 211 Q N -0.202 119.468 119.800 -0.218 0.000 2.020 211 Q HA -0.102 4.241 4.340 0.005 0.000 0.202 211 Q C 2.012 177.806 176.000 -0.343 0.000 0.982 211 Q CA 1.186 56.872 55.803 -0.195 0.000 0.838 211 Q CB -0.626 28.046 28.738 -0.110 0.000 0.899 211 Q HN 0.373 nan 8.270 nan 0.000 0.423 212 L N -0.525 120.419 121.223 -0.464 0.000 2.012 212 L HA -0.119 4.224 4.340 0.005 0.000 0.210 212 L C 1.946 178.255 176.870 -0.935 0.000 1.073 212 L CA 1.674 56.067 54.840 -0.744 0.000 0.748 212 L CB -0.651 40.901 42.059 -0.845 0.000 0.891 212 L HN 0.277 nan 8.230 nan 0.000 0.431 213 F N -0.155 119.308 119.950 -0.812 0.000 2.293 213 F HA -0.080 4.450 4.527 0.005 0.000 0.300 213 F C 2.614 177.999 175.800 -0.690 0.000 1.086 213 F CA 0.854 58.420 58.000 -0.724 0.000 1.375 213 F CB -0.967 37.810 39.000 -0.370 0.000 1.045 213 F HN 0.135 nan 8.300 nan 0.000 0.516 214 R N 0.058 120.363 120.500 -0.325 0.000 2.075 214 R HA -0.096 4.247 4.340 0.005 0.000 0.232 214 R C 2.274 178.368 176.300 -0.344 0.000 1.126 214 R CA 1.220 57.157 56.100 -0.271 0.000 0.963 214 R CB -0.454 29.762 30.300 -0.139 0.000 0.858 214 R HN 0.246 nan 8.270 nan 0.000 0.435 215 I N 0.200 120.414 120.570 -0.593 0.000 2.163 215 I HA -0.293 3.880 4.170 0.005 0.000 0.243 215 I C 1.812 177.925 176.117 -0.006 0.000 1.085 215 I CA 1.253 62.120 61.300 -0.721 0.000 1.347 215 I CB -0.265 37.451 38.000 -0.473 0.000 1.044 215 I HN 0.048 nan 8.210 nan 0.000 0.408 216 F N 1.175 121.076 119.950 -0.081 0.000 2.171 216 F HA -0.120 4.410 4.527 0.006 0.000 0.300 216 F C 2.639 178.404 175.800 -0.059 0.000 1.090 216 F CA 1.112 59.158 58.000 0.076 0.000 1.293 216 F CB -1.236 37.851 39.000 0.145 0.000 1.013 216 F HN 0.011 nan 8.300 nan 0.000 0.486 217 R N -0.716 119.613 120.500 -0.285 0.000 2.120 217 R HA -0.112 4.231 4.340 0.005 0.000 0.234 217 R C 1.964 178.228 176.300 -0.061 0.000 1.123 217 R CA 1.801 57.616 56.100 -0.474 0.000 0.975 217 R CB -0.625 29.217 30.300 -0.764 0.000 0.866 217 R HN 0.226 nan 8.270 nan 0.000 0.446 218 T N 0.363 114.959 114.554 0.070 0.000 2.983 218 T HA 0.137 4.490 4.350 0.005 0.000 0.250 218 T C 1.548 176.388 174.700 0.233 0.000 1.037 218 T CA 0.559 62.756 62.100 0.162 0.000 1.142 218 T CB 0.259 69.305 68.868 0.297 0.000 0.876 218 T HN 0.086 nan 8.240 nan 0.000 0.455 219 L N 0.561 121.959 121.223 0.292 0.000 2.640 219 L HA 0.407 4.749 4.340 0.005 0.000 0.230 219 L C 1.069 178.190 176.870 0.417 0.000 1.123 219 L CA -0.315 54.725 54.840 0.333 0.000 0.900 219 L CB -0.215 41.968 42.059 0.206 0.000 1.146 219 L HN 0.392 nan 8.230 nan 0.000 0.484 220 G N 0.318 109.351 108.800 0.388 0.000 2.721 220 G HA2 -0.198 3.765 3.960 0.005 0.000 0.686 220 G HA3 -0.198 3.765 3.960 0.005 0.000 0.686 220 G C -0.244 174.831 174.900 0.292 0.000 1.236 220 G CA -0.818 44.487 45.100 0.341 0.000 0.786 220 G HN -0.048 nan 8.290 nan 0.000 0.616 221 T N 4.837 119.462 114.554 0.118 0.000 2.817 221 T HA 0.452 4.804 4.350 0.005 0.000 0.295 221 T C -1.306 173.191 174.700 -0.339 0.000 0.958 221 T CA 0.218 62.115 62.100 -0.339 0.000 1.157 221 T CB 1.005 69.749 68.868 -0.206 0.000 0.898 221 T HN 0.640 nan 8.240 nan 0.000 0.536 222 P HA 0.244 nan 4.420 nan 0.000 0.271 222 P C -0.827 176.340 177.300 -0.221 0.000 1.218 222 P CA -0.276 62.528 63.100 -0.494 0.000 0.780 222 P CB 0.739 31.995 31.700 -0.740 0.000 0.901 223 D N 0.123 120.456 120.400 -0.111 0.000 2.732 223 D HA 0.150 4.793 4.640 0.005 0.000 0.292 223 D C 0.708 176.962 176.300 -0.077 0.000 1.135 223 D CA -0.589 53.353 54.000 -0.096 0.000 1.071 223 D CB 0.232 41.005 40.800 -0.045 0.000 1.457 223 D HN 0.103 nan 8.370 nan 0.000 0.547 224 E N -0.466 119.677 120.200 -0.095 0.000 2.338 224 E HA -0.031 4.322 4.350 0.005 0.000 0.197 224 E C 1.922 178.523 176.600 0.001 0.000 1.007 224 E CA 0.505 56.863 56.400 -0.070 0.000 0.849 224 E CB -0.037 29.611 29.700 -0.087 0.000 0.774 224 E HN 0.344 nan 8.360 nan 0.000 0.506 225 V N 1.102 121.023 119.914 0.013 0.000 2.283 225 V HA -0.190 3.932 4.120 0.005 0.000 0.243 225 V C 2.600 178.735 176.094 0.067 0.000 1.039 225 V CA 1.756 64.076 62.300 0.033 0.000 1.016 225 V CB -0.625 31.215 31.823 0.028 0.000 0.650 225 V HN 0.237 nan 8.190 nan 0.000 0.449 226 V N -4.467 115.507 119.914 0.100 0.000 2.951 226 V HA 0.030 4.152 4.120 0.005 0.000 0.255 226 V C 0.781 177.019 176.094 0.241 0.000 1.088 226 V CA 0.631 63.022 62.300 0.151 0.000 1.109 226 V CB -0.044 31.900 31.823 0.202 0.000 0.724 226 V HN 0.602 nan 8.190 nan 0.000 0.471 227 W N 2.128 123.422 121.300 -0.011 0.000 2.258 227 W HA 0.584 5.247 4.660 0.004 0.000 0.287 227 W C -3.389 173.104 176.519 -0.044 0.000 1.024 227 W CA -3.293 54.049 57.345 -0.006 0.000 1.377 227 W CB 0.833 30.281 29.460 -0.019 0.000 1.351 227 W HN 0.108 nan 8.180 nan 0.000 0.334 228 P HA 0.230 nan 4.420 nan 0.000 0.263 228 P C 0.878 178.197 177.300 0.031 0.000 1.195 228 P CA 2.485 65.639 63.100 0.090 0.000 0.762 228 P CB 0.795 32.551 31.700 0.094 0.000 0.799 229 G N 1.974 110.701 108.800 -0.121 0.000 2.213 229 G HA2 -0.312 3.651 3.960 0.005 0.000 0.236 229 G HA3 -0.312 3.651 3.960 0.005 0.000 0.236 229 G C 1.063 175.708 174.900 -0.426 0.000 0.991 229 G CA 0.146 45.133 45.100 -0.188 0.000 0.629 229 G HN 0.492 nan 8.290 nan 0.000 0.517 230 V N 2.015 121.505 119.914 -0.707 0.000 2.324 230 V HA -0.154 3.968 4.120 0.005 0.000 0.250 230 V C 3.072 178.622 176.094 -0.907 0.000 1.060 230 V CA 4.038 65.698 62.300 -1.067 0.000 1.042 230 V CB -0.571 30.501 31.823 -1.252 0.000 0.650 230 V HN 1.160 nan 8.190 nan 0.000 0.450 231 T N -2.145 111.871 114.554 -0.897 0.000 3.113 231 T HA -0.082 4.271 4.350 0.005 0.000 0.263 231 T C 1.583 175.961 174.700 -0.536 0.000 1.143 231 T CA 1.274 62.671 62.100 -1.172 0.000 1.090 231 T CB -0.417 67.988 68.868 -0.771 0.000 0.922 231 T HN 0.716 nan 8.240 nan 0.000 0.521 232 S N 0.286 115.768 115.700 -0.363 0.000 2.556 232 S HA 0.353 4.826 4.470 0.005 0.000 0.216 232 S C 0.732 175.260 174.600 -0.121 0.000 0.970 232 S CA -0.794 57.298 58.200 -0.181 0.000 0.912 232 S CB -0.621 62.496 63.200 -0.138 0.000 0.790 232 S HN 0.492 nan 8.310 nan 0.000 0.504 233 M N 1.863 121.372 119.600 -0.152 0.000 2.248 233 M HA 0.234 4.717 4.480 0.005 0.000 0.337 233 M C -1.615 174.695 176.300 0.017 0.000 1.121 233 M CA -1.711 53.550 55.300 -0.064 0.000 1.155 233 M CB -0.152 32.391 32.600 -0.096 0.000 1.514 233 M HN -0.053 nan 8.290 nan 0.000 0.452 234 P HA -0.186 nan 4.420 nan 0.000 0.216 234 P C 0.245 177.571 177.300 0.043 0.000 1.154 234 P CA 1.488 64.602 63.100 0.023 0.000 0.865 234 P CB 0.107 31.815 31.700 0.013 0.000 0.789 235 D N -3.226 117.222 120.400 0.080 0.000 2.368 235 D HA 0.027 4.670 4.640 0.005 0.000 0.218 235 D C 0.189 176.580 176.300 0.152 0.000 1.112 235 D CA -0.234 53.826 54.000 0.100 0.000 0.834 235 D CB -0.379 40.488 40.800 0.112 0.000 0.953 235 D HN 0.228 nan 8.370 nan 0.000 0.505 236 Y N 2.225 122.534 120.300 0.015 0.000 2.425 236 Y HA 0.145 4.698 4.550 0.005 0.000 0.331 236 Y C -0.064 175.591 175.900 -0.409 0.000 1.157 236 Y CA -0.012 58.048 58.100 -0.066 0.000 1.372 236 Y CB 0.525 38.937 38.460 -0.080 0.000 1.253 236 Y HN -0.387 nan 8.280 nan 0.000 0.536 237 K N 7.854 127.108 120.400 -1.910 0.000 2.426 237 K HA 0.271 4.593 4.320 0.005 0.000 0.254 237 K C -2.329 173.430 176.600 -1.402 0.000 0.936 237 K CA -2.111 53.377 56.287 -1.332 0.000 0.801 237 K CB 1.630 33.511 32.500 -1.032 0.000 1.139 237 K HN 0.393 nan 8.250 nan 0.000 0.424 238 P HA -0.150 nan 4.420 nan 0.000 0.221 238 P C 0.833 177.984 177.300 -0.247 0.000 1.145 238 P CA 1.172 64.115 63.100 -0.261 0.000 0.795 238 P CB 0.291 31.945 31.700 -0.078 0.000 0.775 239 S N -2.740 112.785 115.700 -0.291 0.000 2.603 239 S HA 0.035 4.508 4.470 0.005 0.000 0.220 239 S C 0.567 175.153 174.600 -0.024 0.000 0.967 239 S CA -0.265 57.853 58.200 -0.137 0.000 0.920 239 S CB -1.032 62.113 63.200 -0.091 0.000 0.773 239 S HN -0.143 nan 8.310 nan 0.000 0.529 240 F N 3.509 123.397 119.950 -0.103 0.000 2.602 240 F HA 0.356 4.886 4.527 0.005 0.000 0.367 240 F C -2.071 173.596 175.800 -0.222 0.000 1.126 240 F CA -2.554 55.428 58.000 -0.031 0.000 1.321 240 F CB -0.569 38.471 39.000 0.066 0.000 1.094 240 F HN 0.042 nan 8.300 nan 0.000 0.594 241 P HA 0.075 nan 4.420 nan 0.000 0.272 241 P C -0.868 176.078 177.300 -0.589 0.000 1.223 241 P CA -0.303 62.416 63.100 -0.635 0.000 0.784 241 P CB 0.536 31.468 31.700 -1.280 0.000 0.923 242 K N 2.469 122.578 120.400 -0.484 0.000 2.292 242 K HA 0.274 4.597 4.320 0.005 0.000 0.270 242 K C -0.461 175.969 176.600 -0.282 0.000 1.062 242 K CA 0.007 56.138 56.287 -0.261 0.000 0.916 242 K CB 0.483 32.896 32.500 -0.145 0.000 1.166 242 K HN 0.529 nan 8.250 nan 0.000 0.458 243 W N 0.918 122.205 121.300 -0.023 0.000 2.449 243 W HA 0.466 5.129 4.660 0.005 0.000 0.331 243 W C 0.337 176.879 176.519 0.039 0.000 1.119 243 W CA -1.002 56.353 57.345 0.016 0.000 1.240 243 W CB 1.592 31.083 29.460 0.053 0.000 1.251 243 W HN 0.445 nan 8.180 nan 0.000 0.576 244 A N 2.925 125.917 122.820 0.287 0.000 2.316 244 A HA 0.440 4.763 4.320 0.005 0.000 0.284 244 A C 0.143 177.854 177.584 0.213 0.000 1.115 244 A CA -0.606 51.548 52.037 0.196 0.000 0.812 244 A CB 0.441 19.523 19.000 0.137 0.000 1.064 244 A HN 0.681 nan 8.150 nan 0.000 0.489 245 R N 1.556 122.168 120.500 0.187 0.000 2.442 245 R HA 0.158 4.501 4.340 0.005 0.000 0.291 245 R C -0.217 176.181 176.300 0.163 0.000 1.069 245 R CA 0.119 56.337 56.100 0.196 0.000 1.022 245 R CB 0.281 30.694 30.300 0.188 0.000 0.976 245 R HN 0.849 nan 8.270 nan 0.000 0.443 246 Q N 2.181 122.085 119.800 0.173 0.000 2.260 246 Q HA 0.110 4.453 4.340 0.005 0.000 0.242 246 Q C -0.673 175.438 176.000 0.185 0.000 0.932 246 Q CA -0.506 55.382 55.803 0.141 0.000 0.891 246 Q CB 1.210 30.008 28.738 0.101 0.000 1.222 246 Q HN 0.585 nan 8.270 nan 0.000 0.453 247 D N 0.909 121.393 120.400 0.141 0.000 2.345 247 D HA 0.005 4.648 4.640 0.005 0.000 0.247 247 D C 0.489 176.942 176.300 0.256 0.000 1.108 247 D CA 0.071 54.167 54.000 0.160 0.000 0.894 247 D CB 0.645 41.497 40.800 0.085 0.000 1.203 247 D HN 0.424 nan 8.370 nan 0.000 0.430 248 F N 1.150 121.070 119.950 -0.051 0.000 2.333 248 F HA -0.168 4.363 4.527 0.005 0.000 0.300 248 F C 2.699 178.440 175.800 -0.098 0.000 1.083 248 F CA 0.512 58.456 58.000 -0.093 0.000 1.395 248 F CB -0.834 38.094 39.000 -0.120 0.000 1.056 248 F HN 0.288 nan 8.300 nan 0.000 0.529 249 S N -0.449 115.313 115.700 0.103 0.000 2.419 249 S HA -0.234 4.239 4.470 0.005 0.000 0.233 249 S C 2.037 176.626 174.600 -0.018 0.000 1.016 249 S CA 1.240 59.454 58.200 0.024 0.000 0.974 249 S CB -0.505 62.709 63.200 0.024 0.000 0.786 249 S HN 0.504 nan 8.310 nan 0.000 0.492 250 K N 0.863 121.255 120.400 -0.013 0.000 2.211 250 K HA 0.111 4.434 4.320 0.005 0.000 0.201 250 K C 1.792 178.330 176.600 -0.102 0.000 1.052 250 K CA 0.824 57.086 56.287 -0.042 0.000 0.973 250 K CB -0.045 32.447 32.500 -0.014 0.000 0.766 250 K HN 0.322 nan 8.250 nan 0.000 0.466 251 V N 1.133 120.955 119.914 -0.154 0.000 2.323 251 V HA -0.117 4.006 4.120 0.005 0.000 0.244 251 V C 1.503 177.399 176.094 -0.329 0.000 1.041 251 V CA 1.453 63.579 62.300 -0.289 0.000 1.025 251 V CB 0.455 31.982 31.823 -0.493 0.000 0.656 251 V HN 0.352 nan 8.190 nan 0.000 0.451 252 V N -1.991 117.732 119.914 -0.318 0.000 2.727 252 V HA 0.451 4.574 4.120 0.005 0.000 0.336 252 V C -2.553 173.419 176.094 -0.203 0.000 1.228 252 V CA -1.872 60.243 62.300 -0.309 0.000 1.270 252 V CB 0.084 31.641 31.823 -0.443 0.000 1.486 252 V HN 0.301 nan 8.190 nan 0.000 0.638 253 P HA 0.321 nan 4.420 nan 0.000 0.271 253 P C -2.423 174.822 177.300 -0.092 0.000 1.218 253 P CA -0.863 62.180 63.100 -0.095 0.000 0.780 253 P CB 0.844 32.500 31.700 -0.074 0.000 0.901 254 P HA 0.224 nan 4.420 nan 0.000 0.239 254 P C -0.297 176.986 177.300 -0.029 0.000 1.880 254 P CA -0.643 62.433 63.100 -0.041 0.000 1.088 254 P CB 0.101 31.786 31.700 -0.024 0.000 1.721 255 L N 2.436 123.623 121.223 -0.060 0.000 2.453 255 L HA 0.130 4.472 4.340 0.005 0.000 0.272 255 L C 0.500 177.367 176.870 -0.005 0.000 1.182 255 L CA 0.302 55.116 54.840 -0.043 0.000 0.858 255 L CB -0.044 41.918 42.059 -0.162 0.000 1.120 255 L HN 0.125 nan 8.230 nan 0.000 0.474 256 D N 1.726 122.161 120.400 0.059 0.000 2.371 256 D HA 0.035 4.678 4.640 0.005 0.000 0.242 256 D C 0.798 177.131 176.300 0.056 0.000 1.218 256 D CA -0.230 53.812 54.000 0.069 0.000 0.945 256 D CB 0.435 41.302 40.800 0.110 0.000 1.137 256 D HN 0.593 nan 8.370 nan 0.000 0.464 257 E N -0.421 119.813 120.200 0.057 0.000 2.160 257 E HA -0.215 4.138 4.350 0.005 0.000 0.195 257 E C 1.056 177.702 176.600 0.076 0.000 0.991 257 E CA 1.507 57.937 56.400 0.050 0.000 0.810 257 E CB -0.237 29.489 29.700 0.044 0.000 0.742 257 E HN 0.475 nan 8.360 nan 0.000 0.466 258 D N -1.004 119.481 120.400 0.141 0.000 2.117 258 D HA -0.081 4.562 4.640 0.005 0.000 0.198 258 D C 1.829 178.162 176.300 0.055 0.000 0.982 258 D CA 1.429 55.575 54.000 0.244 0.000 0.828 258 D CB -0.575 40.448 40.800 0.371 0.000 0.967 258 D HN 0.375 nan 8.370 nan 0.000 0.464 259 G N 0.742 109.484 108.800 -0.098 0.000 2.402 259 G HA2 -0.251 3.712 3.960 0.005 0.000 0.216 259 G HA3 -0.251 3.712 3.960 0.005 0.000 0.216 259 G C 1.751 176.445 174.900 -0.344 0.000 1.162 259 G CA 0.251 44.966 45.100 -0.642 0.000 0.777 259 G HN 0.208 nan 8.290 nan 0.000 0.539 260 R N 0.293 120.701 120.500 -0.154 0.000 2.092 260 R HA -0.029 4.314 4.340 0.005 0.000 0.231 260 R C 2.929 179.209 176.300 -0.033 0.000 1.119 260 R CA 1.301 57.378 56.100 -0.039 0.000 0.970 260 R CB -0.359 29.962 30.300 0.035 0.000 0.864 260 R HN 0.436 nan 8.270 nan 0.000 0.440 261 S N 1.078 116.748 115.700 -0.050 0.000 2.356 261 S HA -0.134 4.339 4.470 0.005 0.000 0.223 261 S C 1.942 176.477 174.600 -0.109 0.000 1.032 261 S CA 1.057 59.241 58.200 -0.025 0.000 1.005 261 S CB -0.133 63.146 63.200 0.130 0.000 0.867 261 S HN 0.253 nan 8.310 nan 0.000 0.449 262 L N 1.264 122.287 121.223 -0.333 0.000 2.056 262 L HA 0.128 4.471 4.340 0.005 0.000 0.207 262 L C 2.206 178.964 176.870 -0.185 0.000 1.078 262 L CA 1.737 56.274 54.840 -0.505 0.000 0.749 262 L CB -0.975 40.559 42.059 -0.876 0.000 0.901 262 L HN 0.456 nan 8.230 nan 0.000 0.433 263 L N -1.006 120.168 121.223 -0.083 0.000 2.079 263 L HA -0.187 4.156 4.340 0.005 0.000 0.210 263 L C 2.644 179.539 176.870 0.041 0.000 1.081 263 L CA 2.106 56.943 54.840 -0.004 0.000 0.752 263 L CB -1.012 40.943 42.059 -0.174 0.000 0.896 263 L HN 0.459 nan 8.230 nan 0.000 0.433 264 S N -1.060 114.639 115.700 -0.002 0.000 2.356 264 S HA -0.242 4.231 4.470 0.005 0.000 0.223 264 S C 1.905 176.206 174.600 -0.498 0.000 1.032 264 S CA 1.583 59.619 58.200 -0.274 0.000 1.005 264 S CB -0.227 62.629 63.200 -0.573 0.000 0.867 264 S HN 0.691 nan 8.310 nan 0.000 0.449 265 Q N -0.165 119.358 119.800 -0.462 0.000 2.226 265 Q HA -0.026 4.317 4.340 0.005 0.000 0.204 265 Q C 2.098 177.933 176.000 -0.275 0.000 0.975 265 Q CA 1.200 56.677 55.803 -0.544 0.000 0.866 265 Q CB -0.237 28.416 28.738 -0.142 0.000 0.915 265 Q HN 0.602 nan 8.270 nan 0.000 0.440 266 M N -0.166 119.341 119.600 -0.154 0.000 2.419 266 M HA -0.017 4.466 4.480 0.005 0.000 0.264 266 M C 1.147 177.398 176.300 -0.082 0.000 1.082 266 M CA 0.908 56.178 55.300 -0.052 0.000 1.119 266 M CB 0.355 32.946 32.600 -0.015 0.000 1.398 266 M HN 0.130 nan 8.290 nan 0.000 0.453 267 L N -0.802 120.315 121.223 -0.178 0.000 2.872 267 L HA 0.189 4.532 4.340 0.005 0.000 0.245 267 L C -0.034 176.847 176.870 0.018 0.000 1.211 267 L CA -0.504 54.185 54.840 -0.251 0.000 1.013 267 L CB -0.396 41.440 42.059 -0.372 0.000 1.326 267 L HN 0.132 nan 8.230 nan 0.000 0.525 268 H N -0.663 118.443 119.070 0.059 0.000 2.928 268 H HA -0.035 4.524 4.556 0.005 0.000 0.338 268 H C 0.600 175.950 175.328 0.037 0.000 1.047 268 H CA 0.449 56.514 56.048 0.029 0.000 1.435 268 H CB 0.748 30.520 29.762 0.018 0.000 1.428 268 H HN 0.030 nan 8.280 nan 0.000 0.590 269 Y N 0.564 120.939 120.300 0.126 0.000 2.145 269 Y HA -0.186 4.367 4.550 0.005 0.000 0.286 269 Y C 1.413 176.703 175.900 -1.017 0.000 1.145 269 Y CA 1.501 59.438 58.100 -0.272 0.000 1.148 269 Y CB -0.034 38.396 38.460 -0.050 0.000 0.981 269 Y HN 0.568 nan 8.280 nan 0.000 0.507 270 D N 0.863 120.886 120.400 -0.628 0.000 2.346 270 D HA 0.022 4.665 4.640 0.005 0.000 0.260 270 D C -1.945 174.145 176.300 -0.350 0.000 1.252 270 D CA -1.877 51.641 54.000 -0.803 0.000 0.895 270 D CB 1.152 41.775 40.800 -0.295 0.000 1.097 270 D HN 0.057 nan 8.370 nan 0.000 0.489 271 P HA -0.134 nan 4.420 nan 0.000 0.219 271 P C 0.979 178.289 177.300 0.017 0.000 1.146 271 P CA 0.862 63.929 63.100 -0.055 0.000 0.808 271 P CB 0.244 31.960 31.700 0.027 0.000 0.779 272 N N -0.463 118.247 118.700 0.017 0.000 2.396 272 N HA -0.090 4.653 4.740 0.005 0.000 0.180 272 N C 1.397 176.931 175.510 0.040 0.000 1.028 272 N CA 1.058 54.134 53.050 0.044 0.000 0.893 272 N CB -0.198 38.324 38.487 0.059 0.000 0.967 272 N HN 0.030 nan 8.380 nan 0.000 0.440 273 K N -0.394 120.018 120.400 0.020 0.000 2.334 273 K HA 0.093 4.416 4.320 0.005 0.000 0.195 273 K C 0.386 177.071 176.600 0.141 0.000 1.045 273 K CA -0.276 56.028 56.287 0.028 0.000 1.004 273 K CB 0.407 32.857 32.500 -0.084 0.000 0.837 273 K HN 0.082 nan 8.250 nan 0.000 0.510 274 R N 2.181 122.774 120.500 0.155 0.000 2.585 274 R HA 0.045 4.388 4.340 0.005 0.000 0.275 274 R C -0.009 176.393 176.300 0.170 0.000 1.018 274 R CA -0.014 56.212 56.100 0.210 0.000 1.072 274 R CB 0.215 30.616 30.300 0.169 0.000 0.953 274 R HN 0.083 nan 8.270 nan 0.000 0.419 275 I N 3.318 123.982 120.570 0.157 0.000 2.815 275 I HA -0.101 4.072 4.170 0.005 0.000 0.291 275 I C 0.351 176.550 176.117 0.137 0.000 1.209 275 I CA 0.580 61.963 61.300 0.140 0.000 1.431 275 I CB 0.716 38.789 38.000 0.121 0.000 1.351 275 I HN 0.842 nan 8.210 nan 0.000 0.585 276 S N 5.703 121.483 115.700 0.134 0.000 2.645 276 S HA 0.443 4.916 4.470 0.005 0.000 0.266 276 S C 1.008 175.698 174.600 0.150 0.000 1.258 276 S CA -0.219 58.066 58.200 0.142 0.000 0.990 276 S CB 1.627 64.899 63.200 0.119 0.000 0.967 276 S HN 0.800 nan 8.310 nan 0.000 0.556 277 A N 1.267 124.189 122.820 0.169 0.000 1.902 277 A HA -0.054 4.269 4.320 0.005 0.000 0.217 277 A C 2.180 179.809 177.584 0.075 0.000 1.181 277 A CA 1.727 53.830 52.037 0.110 0.000 0.623 277 A CB -0.963 18.075 19.000 0.062 0.000 0.818 277 A HN 0.881 nan 8.150 nan 0.000 0.443 278 K N -0.344 120.101 120.400 0.076 0.000 2.026 278 K HA -0.034 4.289 4.320 0.005 0.000 0.208 278 K C 2.193 178.851 176.600 0.096 0.000 1.048 278 K CA 1.317 57.641 56.287 0.061 0.000 0.929 278 K CB -0.335 32.196 32.500 0.053 0.000 0.713 278 K HN 0.423 nan 8.250 nan 0.000 0.439 279 A N 0.626 123.516 122.820 0.117 0.000 1.930 279 A HA -0.086 4.237 4.320 0.005 0.000 0.217 279 A C 2.271 179.980 177.584 0.208 0.000 1.175 279 A CA 1.801 53.925 52.037 0.145 0.000 0.627 279 A CB -0.771 18.310 19.000 0.136 0.000 0.815 279 A HN 0.365 nan 8.150 nan 0.000 0.443 280 A N -0.244 122.703 122.820 0.211 0.000 1.972 280 A HA -0.026 4.297 4.320 0.005 0.000 0.219 280 A C 2.075 179.915 177.584 0.426 0.000 1.169 280 A CA 1.380 53.596 52.037 0.299 0.000 0.635 280 A CB -0.566 18.575 19.000 0.234 0.000 0.810 280 A HN 0.476 nan 8.150 nan 0.000 0.446 281 L N -1.087 120.280 121.223 0.240 0.000 2.265 281 L HA -0.151 4.191 4.340 0.005 0.000 0.215 281 L C 2.664 179.743 176.870 0.349 0.000 1.117 281 L CA 0.868 55.822 54.840 0.190 0.000 0.782 281 L CB -0.270 41.805 42.059 0.026 0.000 0.914 281 L HN 0.445 nan 8.230 nan 0.000 0.441 282 A N -2.406 120.596 122.820 0.304 0.000 2.275 282 A HA -0.032 4.291 4.320 0.005 0.000 0.212 282 A C 0.953 178.709 177.584 0.286 0.000 1.201 282 A CA -0.158 52.031 52.037 0.253 0.000 0.843 282 A CB -0.510 18.588 19.000 0.164 0.000 0.873 282 A HN 0.297 nan 8.150 nan 0.000 0.492 283 H N 0.656 119.912 119.070 0.309 0.000 2.790 283 H HA 0.086 4.645 4.556 0.005 0.000 0.358 283 H C -1.750 173.693 175.328 0.192 0.000 1.103 283 H CA -0.976 55.210 56.048 0.230 0.000 1.426 283 H CB 1.155 31.052 29.762 0.226 0.000 1.424 283 H HN 0.006 nan 8.280 nan 0.000 0.599 284 P HA -0.156 nan 4.420 nan 0.000 0.221 284 P C 1.338 178.723 177.300 0.141 0.000 1.145 284 P CA 0.775 63.872 63.100 -0.005 0.000 0.795 284 P CB -0.213 31.413 31.700 -0.124 0.000 0.775 285 F N -0.451 119.595 119.950 0.159 0.000 2.250 285 F HA -0.129 4.401 4.527 0.005 0.000 0.301 285 F C 1.276 176.858 175.800 -0.363 0.000 1.077 285 F CA 1.282 59.188 58.000 -0.157 0.000 1.348 285 F CB -0.565 38.197 39.000 -0.396 0.000 1.040 285 F HN -0.182 nan 8.300 nan 0.000 0.509 286 F N -0.208 119.769 119.950 0.045 0.000 2.693 286 F HA 0.149 4.679 4.527 0.004 0.000 0.303 286 F C 2.125 177.784 175.800 -0.235 0.000 1.097 286 F CA 0.093 57.968 58.000 -0.208 0.000 1.330 286 F CB -1.045 37.871 39.000 -0.140 0.000 1.067 286 F HN -0.012 nan 8.300 nan 0.000 0.565 287 Q N 1.331 121.118 119.800 -0.022 0.000 2.133 287 Q HA -0.234 4.108 4.340 0.005 0.000 0.208 287 Q C 0.957 176.902 176.000 -0.091 0.000 0.991 287 Q CA 2.225 58.004 55.803 -0.040 0.000 0.867 287 Q CB -0.076 28.642 28.738 -0.034 0.000 0.911 287 Q HN 0.420 nan 8.270 nan 0.000 0.417 288 D N -0.856 119.461 120.400 -0.138 0.000 2.643 288 D HA 0.058 4.701 4.640 0.005 0.000 0.244 288 D C -0.210 175.982 176.300 -0.180 0.000 1.257 288 D CA -0.320 53.597 54.000 -0.139 0.000 0.831 288 D CB -0.156 40.569 40.800 -0.124 0.000 1.043 288 D HN 0.098 nan 8.370 nan 0.000 0.488 289 V N 1.286 121.062 119.914 -0.231 0.000 2.740 289 V HA 0.411 4.534 4.120 0.005 0.000 0.303 289 V C 0.381 176.352 176.094 -0.205 0.000 1.054 289 V CA 0.717 62.854 62.300 -0.272 0.000 1.106 289 V CB 0.958 32.485 31.823 -0.493 0.000 0.957 289 V HN 0.627 nan 8.190 nan 0.000 0.486 290 T N 3.106 117.575 114.554 -0.143 0.000 2.716 290 T HA 0.492 4.845 4.350 0.005 0.000 0.286 290 T C -0.633 174.042 174.700 -0.042 0.000 1.052 290 T CA -0.863 61.188 62.100 -0.082 0.000 1.024 290 T CB 1.636 70.463 68.868 -0.069 0.000 1.349 290 T HN 0.656 nan 8.240 nan 0.000 0.525 291 K N 1.804 122.193 120.400 -0.018 0.000 2.624 291 K HA 0.440 4.762 4.320 0.005 0.000 0.200 291 K C -2.665 173.927 176.600 -0.013 0.000 1.036 291 K CA -1.663 54.626 56.287 0.004 0.000 1.029 291 K CB 0.374 32.894 32.500 0.033 0.000 1.317 291 K HN 0.403 nan 8.250 nan 0.000 0.555 292 P HA 0.032 nan 4.420 nan 0.000 0.272 292 P C -0.923 176.363 177.300 -0.025 0.000 1.230 292 P CA -0.601 62.478 63.100 -0.036 0.000 0.788 292 P CB 0.843 32.508 31.700 -0.057 0.000 0.949 293 V N 0.403 120.318 119.914 0.000 0.000 2.350 293 V HA 0.445 4.568 4.120 0.005 0.000 0.276 293 V C -1.823 174.299 176.094 0.046 0.000 1.028 293 V CA -1.954 60.358 62.300 0.020 0.000 0.860 293 V CB 0.492 32.333 31.823 0.030 0.000 0.990 293 V HN 0.531 nan 8.190 nan 0.000 0.453 294 P HA 0.215 nan 4.420 nan 0.000 0.276 294 P C -0.626 176.789 177.300 0.192 0.000 1.252 294 P CA -0.337 62.837 63.100 0.124 0.000 0.802 294 P CB 0.715 32.418 31.700 0.004 0.000 1.035 295 H N 1.660 120.834 119.070 0.173 0.000 2.761 295 H HA 0.328 4.887 4.556 0.005 0.000 0.284 295 H C -0.633 174.808 175.328 0.187 0.000 1.105 295 H CA -0.458 55.672 56.048 0.138 0.000 1.352 295 H CB 0.221 30.049 29.762 0.110 0.000 1.423 295 H HN 0.258 nan 8.280 nan 0.000 0.464 296 L N 4.764 125.893 121.223 -0.157 0.000 2.325 296 L HA 0.386 4.729 4.340 0.005 0.000 0.278 296 L C 0.303 177.035 176.870 -0.229 0.000 1.023 296 L CA -0.975 53.801 54.840 -0.107 0.000 0.811 296 L CB 1.662 43.676 42.059 -0.076 0.000 1.249 296 L HN 0.442 nan 8.230 nan 0.000 0.431 297 R N 3.931 124.367 120.500 -0.107 0.000 2.335 297 R HA 0.506 4.849 4.340 0.005 0.000 0.302 297 R C -0.603 175.679 176.300 -0.029 0.000 1.147 297 R CA -0.367 55.679 56.100 -0.090 0.000 1.111 297 R CB 0.364 30.638 30.300 -0.043 0.000 1.122 297 R HN 0.537 nan 8.270 nan 0.000 0.557 298 L N 0.000 121.196 121.223 -0.045 0.000 2.949 298 L HA 0.000 4.343 4.340 0.005 0.000 0.249 298 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 298 L CB 0.000 42.011 42.059 -0.081 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502