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 2r3h_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 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.234 55.300 -0.111 0.000 0.988 1 M CB 0.000 32.354 32.600 -0.410 0.000 1.302 2 E N 0.267 120.431 120.200 -0.060 0.000 2.463 2 E HA -0.100 4.254 4.350 0.008 0.000 0.201 2 E C 0.475 177.007 176.600 -0.113 0.000 1.045 2 E CA 0.971 57.330 56.400 -0.068 0.000 0.872 2 E CB -0.403 29.260 29.700 -0.061 0.000 0.797 2 E HN 0.552 nan 8.360 nan 0.000 0.538 3 N N -0.167 118.421 118.700 -0.186 0.000 2.412 3 N HA 0.072 4.816 4.740 0.008 0.000 0.184 3 N C -0.607 174.520 175.510 -0.639 0.000 1.101 3 N CA 0.306 53.107 53.050 -0.415 0.000 0.881 3 N CB 0.193 38.345 38.487 -0.558 0.000 0.969 3 N HN 0.077 nan 8.380 nan 0.000 0.459 4 F N 0.369 120.261 119.950 -0.096 0.000 2.546 4 F HA 0.361 4.893 4.527 0.008 0.000 0.320 4 F C 0.306 176.054 175.800 -0.086 0.000 1.076 4 F CA -0.983 56.964 58.000 -0.089 0.000 0.928 4 F CB 1.731 40.667 39.000 -0.106 0.000 1.189 4 F HN -0.306 nan 8.300 nan 0.000 0.465 5 Q N 2.600 122.475 119.800 0.126 0.000 2.368 5 Q HA 0.320 4.664 4.340 0.008 0.000 0.263 5 Q C -1.039 174.993 176.000 0.054 0.000 1.009 5 Q CA -0.612 55.221 55.803 0.051 0.000 0.818 5 Q CB 1.021 29.770 28.738 0.019 0.000 1.239 5 Q HN 0.437 nan 8.270 nan 0.000 0.464 6 K N 2.508 122.921 120.400 0.021 0.000 2.416 6 K HA 0.051 4.376 4.320 0.008 0.000 0.283 6 K C 0.171 176.813 176.600 0.070 0.000 1.037 6 K CA -0.106 56.201 56.287 0.034 0.000 0.995 6 K CB 0.931 33.399 32.500 -0.053 0.000 0.938 6 K HN 0.488 nan 8.250 nan 0.000 0.475 7 V N 2.307 122.272 119.914 0.084 0.000 2.672 7 V HA -0.015 4.110 4.120 0.008 0.000 0.242 7 V C 0.434 176.575 176.094 0.077 0.000 1.059 7 V CA 0.915 63.245 62.300 0.050 0.000 1.081 7 V CB -0.146 31.670 31.823 -0.010 0.000 0.752 7 V HN 0.954 nan 8.190 nan 0.000 0.472 8 E N 0.221 120.493 120.200 0.121 0.000 2.392 8 E HA 0.198 4.553 4.350 0.008 0.000 0.281 8 E C -1.295 175.327 176.600 0.035 0.000 1.088 8 E CA -0.758 55.698 56.400 0.093 0.000 0.850 8 E CB 1.402 31.126 29.700 0.040 0.000 1.267 8 E HN 0.120 nan 8.360 nan 0.000 0.438 9 K N 3.461 123.776 120.400 -0.142 0.000 2.312 9 K HA 0.305 4.630 4.320 0.008 0.000 0.287 9 K C 0.658 177.131 176.600 -0.213 0.000 1.062 9 K CA -0.333 55.672 56.287 -0.470 0.000 0.934 9 K CB 0.356 32.526 32.500 -0.551 0.000 1.027 9 K HN 0.549 nan 8.250 nan 0.000 0.478 10 I N 1.102 121.573 120.570 -0.165 0.000 3.856 10 I HA 0.456 4.631 4.170 0.008 0.000 0.333 10 I C 0.203 176.277 176.117 -0.073 0.000 1.525 10 I CA -0.444 60.825 61.300 -0.051 0.000 1.173 10 I CB 0.136 38.172 38.000 0.061 0.000 1.175 10 I HN 0.777 nan 8.210 nan 0.000 0.424 11 G N 1.976 110.702 108.800 -0.124 0.000 2.357 11 G HA2 0.004 3.968 3.960 0.008 0.000 0.643 11 G HA3 0.004 3.968 3.960 0.008 0.000 0.643 11 G C -1.405 173.430 174.900 -0.109 0.000 1.358 11 G CA -0.886 44.153 45.100 -0.101 0.000 0.986 11 G HN 0.513 nan 8.290 nan 0.000 0.620 12 E N 0.388 120.536 120.200 -0.087 0.000 2.149 12 E HA 0.560 4.915 4.350 0.008 0.000 0.255 12 E C 0.921 177.475 176.600 -0.078 0.000 0.888 12 E CA -0.479 55.879 56.400 -0.070 0.000 0.742 12 E CB 1.459 31.120 29.700 -0.064 0.000 1.164 12 E HN 0.937 nan 8.360 nan 0.000 0.422 13 G N 1.946 110.709 108.800 -0.061 0.000 2.590 13 G HA2 -0.046 3.919 3.960 0.008 0.000 0.276 13 G HA3 -0.046 3.919 3.960 0.008 0.000 0.276 13 G C 0.829 175.620 174.900 -0.182 0.000 1.337 13 G CA 0.024 45.064 45.100 -0.100 0.000 1.030 13 G HN 0.469 nan 8.290 nan 0.000 0.534 14 T N -0.967 113.385 114.554 -0.336 0.000 2.812 14 T HA -0.090 4.265 4.350 0.008 0.000 0.264 14 T C 1.689 176.019 174.700 -0.617 0.000 1.042 14 T CA 1.474 63.238 62.100 -0.561 0.000 1.140 14 T CB -0.225 68.103 68.868 -0.900 0.000 0.870 14 T HN 0.443 nan 8.240 nan 0.000 0.445 15 Y N 1.674 121.884 120.300 -0.150 0.000 2.457 15 Y HA 0.557 5.112 4.550 0.009 0.000 0.263 15 Y C 1.408 177.295 175.900 -0.023 0.000 1.164 15 Y CA -0.672 57.285 58.100 -0.238 0.000 1.274 15 Y CB 0.092 38.394 38.460 -0.263 0.000 1.097 15 Y HN 0.432 nan 8.280 nan 0.000 0.523 16 G N -0.906 107.965 108.800 0.118 0.000 2.341 16 G HA2 0.247 4.211 3.960 0.008 0.000 0.293 16 G HA3 0.247 4.211 3.960 0.008 0.000 0.293 16 G C -1.880 173.079 174.900 0.099 0.000 1.298 16 G CA -0.649 44.551 45.100 0.167 0.000 0.868 16 G HN -0.057 nan 8.290 nan 0.000 0.540 17 V N -0.337 119.653 119.914 0.126 0.000 2.686 17 V HA 0.686 4.811 4.120 0.008 0.000 0.295 17 V C 0.019 176.211 176.094 0.164 0.000 1.057 17 V CA -0.348 62.011 62.300 0.099 0.000 1.012 17 V CB 1.308 33.224 31.823 0.155 0.000 1.006 17 V HN 0.893 nan 8.190 nan 0.000 0.477 18 V N 7.081 127.016 119.914 0.035 0.000 2.459 18 V HA 0.534 4.659 4.120 0.008 0.000 0.295 18 V C -1.002 175.084 176.094 -0.013 0.000 1.029 18 V CA -0.561 61.805 62.300 0.110 0.000 0.874 18 V CB 1.471 33.333 31.823 0.064 0.000 0.985 18 V HN 0.847 nan 8.190 nan 0.000 0.438 19 Y N 2.076 122.422 120.300 0.076 0.000 2.485 19 Y HA 0.494 5.048 4.550 0.007 0.000 0.345 19 Y C 0.228 176.165 175.900 0.061 0.000 0.998 19 Y CA -1.031 57.104 58.100 0.058 0.000 1.059 19 Y CB 1.856 40.339 38.460 0.037 0.000 1.234 19 Y HN 0.512 nan 8.280 nan 0.000 0.461 20 K N 2.000 122.504 120.400 0.175 0.000 2.276 20 K HA 0.773 5.098 4.320 0.008 0.000 0.283 20 K C -1.042 175.577 176.600 0.031 0.000 1.044 20 K CA -0.130 56.179 56.287 0.037 0.000 0.944 20 K CB 0.410 32.846 32.500 -0.107 0.000 1.012 20 K HN 0.810 nan 8.250 nan 0.000 0.472 21 A N 4.121 126.931 122.820 -0.017 0.000 2.566 21 A HA 0.566 4.891 4.320 0.008 0.000 0.292 21 A C -1.418 176.197 177.584 0.051 0.000 1.112 21 A CA -0.898 51.158 52.037 0.032 0.000 0.707 21 A CB 1.550 20.570 19.000 0.034 0.000 1.302 21 A HN 0.807 nan 8.150 nan 0.000 0.409 22 R N 1.241 121.805 120.500 0.107 0.000 2.494 22 R HA 0.277 4.622 4.340 0.008 0.000 0.305 22 R C -0.798 175.591 176.300 0.147 0.000 0.959 22 R CA -0.690 55.467 56.100 0.094 0.000 0.864 22 R CB 0.984 31.295 30.300 0.019 0.000 1.159 22 R HN 0.839 nan 8.270 nan 0.000 0.446 23 N N 3.544 122.310 118.700 0.110 0.000 2.438 23 N HA -0.052 4.693 4.740 0.008 0.000 0.267 23 N C 0.240 175.656 175.510 -0.157 0.000 1.222 23 N CA 0.609 53.567 53.050 -0.153 0.000 0.930 23 N CB 0.998 39.409 38.487 -0.126 0.000 1.083 23 N HN 0.622 nan 8.380 nan 0.000 0.476 24 K N 2.849 123.119 120.400 -0.216 0.000 2.286 24 K HA -0.104 4.221 4.320 0.008 0.000 0.203 24 K C 1.166 177.694 176.600 -0.120 0.000 1.045 24 K CA 1.146 57.350 56.287 -0.138 0.000 0.935 24 K CB 0.269 32.684 32.500 -0.142 0.000 0.737 24 K HN 0.563 nan 8.250 nan 0.000 0.460 25 L N -1.222 119.912 121.223 -0.149 0.000 2.370 25 L HA -0.031 4.313 4.340 0.008 0.000 0.191 25 L C 2.527 179.352 176.870 -0.076 0.000 1.203 25 L CA 0.926 55.701 54.840 -0.107 0.000 0.825 25 L CB -1.201 40.786 42.059 -0.120 0.000 1.048 25 L HN 0.116 nan 8.230 nan 0.000 0.487 26 T N -1.728 112.780 114.554 -0.076 0.000 2.897 26 T HA -0.078 4.276 4.350 0.008 0.000 0.271 26 T C 1.551 176.236 174.700 -0.026 0.000 1.084 26 T CA 1.072 63.148 62.100 -0.041 0.000 1.123 26 T CB -0.514 68.337 68.868 -0.028 0.000 0.865 26 T HN 0.703 nan 8.240 nan 0.000 0.496 27 G N 1.108 109.888 108.800 -0.033 0.000 2.184 27 G HA2 -0.321 3.644 3.960 0.008 0.000 0.264 27 G HA3 -0.321 3.644 3.960 0.008 0.000 0.264 27 G C -0.121 174.781 174.900 0.003 0.000 0.975 27 G CA 0.369 45.459 45.100 -0.017 0.000 0.642 27 G HN 0.948 nan 8.290 nan 0.000 0.536 28 E N 0.350 120.560 120.200 0.018 0.000 2.452 28 E HA 0.320 4.675 4.350 0.008 0.000 0.261 28 E C 0.228 176.862 176.600 0.056 0.000 0.987 28 E CA -0.195 56.232 56.400 0.045 0.000 0.926 28 E CB 0.522 30.262 29.700 0.067 0.000 0.934 28 E HN 0.164 nan 8.360 nan 0.000 0.452 29 V N 6.019 125.949 119.914 0.026 0.000 2.407 29 V HA 0.336 4.461 4.120 0.008 0.000 0.278 29 V C 0.198 176.298 176.094 0.010 0.000 1.037 29 V CA -0.274 61.998 62.300 -0.048 0.000 0.900 29 V CB 0.997 32.720 31.823 -0.168 0.000 0.983 29 V HN 0.581 nan 8.190 nan 0.000 0.459 30 V N 2.204 122.130 119.914 0.019 0.000 3.167 30 V HA 1.024 5.149 4.120 0.008 0.000 0.310 30 V C -0.266 175.921 176.094 0.154 0.000 1.207 30 V CA -1.065 61.311 62.300 0.127 0.000 1.059 30 V CB 2.030 33.916 31.823 0.105 0.000 1.079 30 V HN 0.992 nan 8.190 nan 0.000 0.446 31 A N 1.779 124.756 122.820 0.261 0.000 2.271 31 A HA 0.826 5.151 4.320 0.008 0.000 0.317 31 A C -0.968 176.737 177.584 0.201 0.000 1.245 31 A CA -0.464 51.742 52.037 0.281 0.000 0.857 31 A CB 0.853 20.042 19.000 0.315 0.000 1.175 31 A HN 1.204 nan 8.150 nan 0.000 0.512 32 L N 2.451 123.758 121.223 0.140 0.000 2.287 32 L HA 0.476 4.820 4.340 0.008 0.000 0.287 32 L C 0.095 177.102 176.870 0.228 0.000 1.022 32 L CA -0.102 54.779 54.840 0.068 0.000 0.814 32 L CB 1.203 43.209 42.059 -0.088 0.000 1.217 32 L HN 0.675 nan 8.230 nan 0.000 0.420 33 K N 5.337 125.893 120.400 0.261 0.000 2.265 33 K HA 0.299 4.624 4.320 0.008 0.000 0.267 33 K C -0.623 176.110 176.600 0.222 0.000 0.994 33 K CA -0.663 55.794 56.287 0.282 0.000 0.860 33 K CB 0.781 33.503 32.500 0.372 0.000 1.099 33 K HN 0.550 nan 8.250 nan 0.000 0.448 34 K N 7.071 127.586 120.400 0.192 0.000 2.262 34 K HA 0.138 4.463 4.320 0.008 0.000 0.282 34 K C -0.422 176.159 176.600 -0.033 0.000 1.066 34 K CA -0.565 55.734 56.287 0.020 0.000 0.901 34 K CB 0.542 33.087 32.500 0.074 0.000 1.089 34 K HN 0.553 nan 8.250 nan 0.000 0.476 35 I N 4.500 124.978 120.570 -0.152 0.000 2.329 35 I HA 0.206 4.381 4.170 0.008 0.000 0.295 35 I C 0.861 176.919 176.117 -0.098 0.000 1.109 35 I CA 0.657 61.872 61.300 -0.141 0.000 1.297 35 I CB -0.540 37.255 38.000 -0.343 0.000 1.433 35 I HN 0.892 nan 8.210 nan 0.000 0.509 45 P HA 0.590 nan 4.420 nan 0.000 0.290 45 P C 0.636 177.945 177.300 0.015 0.000 1.276 45 P CA 0.191 63.313 63.100 0.037 0.000 0.808 45 P CB 1.680 33.404 31.700 0.040 0.000 0.966 46 S N 0.570 116.283 115.700 0.022 0.000 2.383 46 S HA -0.186 4.289 4.470 0.008 0.000 0.229 46 S C 1.811 176.405 174.600 -0.010 0.000 1.030 46 S CA 1.949 60.156 58.200 0.011 0.000 1.002 46 S CB -0.986 62.226 63.200 0.021 0.000 0.829 46 S HN 0.795 nan 8.310 nan 0.000 0.467 47 T N 1.128 115.676 114.554 -0.010 0.000 2.746 47 T HA 0.024 4.378 4.350 0.008 0.000 0.267 47 T C 1.946 176.613 174.700 -0.056 0.000 1.039 47 T CA 1.106 63.191 62.100 -0.026 0.000 1.142 47 T CB -0.603 68.254 68.868 -0.017 0.000 0.866 47 T HN 0.379 nan 8.240 nan 0.000 0.444 48 A N 1.904 124.694 122.820 -0.050 0.000 1.898 48 A HA 0.119 4.444 4.320 0.008 0.000 0.216 48 A C 2.450 179.963 177.584 -0.118 0.000 1.181 48 A CA 1.253 53.232 52.037 -0.097 0.000 0.620 48 A CB -0.677 18.341 19.000 0.031 0.000 0.819 48 A HN 0.482 nan 8.150 nan 0.000 0.442 49 I N -0.036 120.485 120.570 -0.081 0.000 2.226 49 I HA -0.227 3.948 4.170 0.008 0.000 0.245 49 I C 2.579 178.653 176.117 -0.072 0.000 1.100 49 I CA 1.478 62.721 61.300 -0.094 0.000 1.374 49 I CB -1.243 36.698 38.000 -0.100 0.000 1.057 49 I HN 0.385 nan 8.210 nan 0.000 0.413 50 R N 0.399 120.865 120.500 -0.057 0.000 2.075 50 R HA -0.197 4.148 4.340 0.008 0.000 0.232 50 R C 2.191 178.454 176.300 -0.063 0.000 1.126 50 R CA 1.301 57.374 56.100 -0.045 0.000 0.963 50 R CB -0.318 29.963 30.300 -0.031 0.000 0.858 50 R HN 0.276 nan 8.270 nan 0.000 0.435 51 E N 1.275 121.419 120.200 -0.093 0.000 2.051 51 E HA -0.149 4.206 4.350 0.008 0.000 0.192 51 E C 1.855 178.377 176.600 -0.129 0.000 0.991 51 E CA 1.173 57.505 56.400 -0.114 0.000 0.799 51 E CB -0.079 29.524 29.700 -0.162 0.000 0.748 51 E HN 0.091 nan 8.360 nan 0.000 0.449 52 I N 0.688 121.154 120.570 -0.173 0.000 2.226 52 I HA -0.220 3.954 4.170 0.008 0.000 0.245 52 I C 2.235 178.306 176.117 -0.077 0.000 1.100 52 I CA 1.252 62.461 61.300 -0.150 0.000 1.374 52 I CB -1.345 36.568 38.000 -0.146 0.000 1.057 52 I HN 0.079 nan 8.210 nan 0.000 0.413 53 S N 1.086 116.749 115.700 -0.062 0.000 2.383 53 S HA -0.109 4.366 4.470 0.008 0.000 0.229 53 S C 2.094 176.677 174.600 -0.028 0.000 1.030 53 S CA 1.025 59.203 58.200 -0.036 0.000 1.002 53 S CB -0.306 62.879 63.200 -0.026 0.000 0.829 53 S HN 0.394 nan 8.310 nan 0.000 0.467 54 L N 1.033 122.236 121.223 -0.032 0.000 2.083 54 L HA -0.098 4.247 4.340 0.008 0.000 0.209 54 L C 2.131 178.993 176.870 -0.014 0.000 1.083 54 L CA 1.105 55.931 54.840 -0.023 0.000 0.752 54 L CB -0.878 41.166 42.059 -0.025 0.000 0.899 54 L HN 0.330 nan 8.230 nan 0.000 0.433 55 L N -0.176 121.042 121.223 -0.009 0.000 2.191 55 L HA -0.197 4.148 4.340 0.008 0.000 0.212 55 L C 2.541 179.428 176.870 0.029 0.000 1.103 55 L CA 1.099 55.954 54.840 0.024 0.000 0.769 55 L CB -0.540 41.543 42.059 0.040 0.000 0.908 55 L HN 0.268 nan 8.230 nan 0.000 0.438 56 K N 0.146 120.548 120.400 0.004 0.000 2.209 56 K HA -0.165 4.160 4.320 0.008 0.000 0.204 56 K C 1.656 178.261 176.600 0.008 0.000 1.048 56 K CA 1.122 57.409 56.287 0.001 0.000 0.940 56 K CB 0.015 32.508 32.500 -0.012 0.000 0.729 56 K HN 0.447 nan 8.250 nan 0.000 0.451 57 E N 0.318 120.521 120.200 0.004 0.000 2.447 57 E HA -0.032 4.322 4.350 0.008 0.000 0.195 57 E C 0.060 176.668 176.600 0.014 0.000 1.028 57 E CA -0.111 56.289 56.400 0.001 0.000 0.876 57 E CB 0.294 29.986 29.700 -0.013 0.000 0.885 57 E HN 0.016 nan 8.360 nan 0.000 0.500 58 L N 2.973 124.215 121.223 0.032 0.000 2.376 58 L HA 0.098 4.443 4.340 0.008 0.000 0.250 58 L C -0.924 176.038 176.870 0.153 0.000 1.335 58 L CA 0.122 55.028 54.840 0.111 0.000 1.214 58 L CB -0.498 41.605 42.059 0.073 0.000 1.395 58 L HN -0.140 nan 8.230 nan 0.000 0.424 59 N N 2.418 121.160 118.700 0.069 0.000 2.421 59 N HA 0.395 5.140 4.740 0.008 0.000 0.285 59 N C -1.120 174.168 175.510 -0.370 0.000 1.027 59 N CA -0.427 52.572 53.050 -0.084 0.000 0.918 59 N CB 1.403 39.850 38.487 -0.066 0.000 1.152 59 N HN 0.565 nan 8.380 nan 0.000 0.485 60 H N 0.604 119.393 119.070 -0.468 0.000 3.079 60 H HA 0.287 4.847 4.556 0.008 0.000 0.356 60 H C -2.257 172.883 175.328 -0.314 0.000 1.221 60 H CA -1.086 54.594 56.048 -0.614 0.000 1.185 60 H CB 2.095 31.254 29.762 -1.004 0.000 1.882 60 H HN 0.204 nan 8.280 nan 0.000 0.543 61 P HA -0.039 nan 4.420 nan 0.000 0.222 61 P C -0.242 176.999 177.300 -0.097 0.000 1.147 61 P CA 1.271 64.186 63.100 -0.307 0.000 0.790 61 P CB 0.175 31.656 31.700 -0.366 0.000 0.780 62 N N -1.205 117.579 118.700 0.141 0.000 2.238 62 N HA 0.209 4.954 4.740 0.008 0.000 0.222 62 N C -0.127 175.416 175.510 0.054 0.000 1.133 62 N CA -0.038 53.078 53.050 0.110 0.000 0.854 62 N CB 0.177 38.726 38.487 0.105 0.000 1.041 62 N HN 0.132 nan 8.380 nan 0.000 0.510 63 I N 0.724 121.319 120.570 0.041 0.000 2.465 63 I HA 0.248 4.423 4.170 0.008 0.000 0.291 63 I C -0.238 175.904 176.117 0.043 0.000 1.014 63 I CA -1.177 60.138 61.300 0.025 0.000 1.093 63 I CB 2.271 40.255 38.000 -0.026 0.000 1.267 63 I HN -0.227 nan 8.210 nan 0.000 0.431 64 V N 6.302 126.251 119.914 0.058 0.000 2.493 64 V HA -0.037 4.088 4.120 0.008 0.000 0.292 64 V C 0.659 176.861 176.094 0.181 0.000 1.016 64 V CA -0.044 62.294 62.300 0.063 0.000 1.097 64 V CB 0.425 32.226 31.823 -0.037 0.000 0.947 64 V HN 0.650 nan 8.190 nan 0.000 0.479 65 K N 4.460 124.961 120.400 0.167 0.000 2.416 65 K HA 0.164 4.489 4.320 0.008 0.000 0.283 65 K C -0.433 176.332 176.600 0.275 0.000 1.037 65 K CA -0.616 55.773 56.287 0.171 0.000 0.995 65 K CB 0.452 33.009 32.500 0.094 0.000 0.938 65 K HN 0.520 nan 8.250 nan 0.000 0.475 66 L N 7.064 128.400 121.223 0.187 0.000 2.295 66 L HA 0.145 4.490 4.340 0.008 0.000 0.288 66 L C 0.344 177.168 176.870 -0.076 0.000 1.079 66 L CA 0.318 55.126 54.840 -0.053 0.000 0.830 66 L CB 0.479 42.496 42.059 -0.070 0.000 1.200 66 L HN 0.823 nan 8.230 nan 0.000 0.438 67 L N 3.019 124.182 121.223 -0.100 0.000 2.068 67 L HA 0.200 4.544 4.340 0.008 0.000 0.204 67 L C 0.308 177.155 176.870 -0.039 0.000 1.076 67 L CA 0.690 55.512 54.840 -0.031 0.000 0.753 67 L CB -0.157 41.913 42.059 0.018 0.000 0.910 67 L HN 0.613 nan 8.230 nan 0.000 0.439 68 D N -2.028 118.321 120.400 -0.085 0.000 2.653 68 D HA 0.389 5.034 4.640 0.008 0.000 0.258 68 D C -1.438 174.820 176.300 -0.070 0.000 1.252 68 D CA -0.248 53.728 54.000 -0.040 0.000 0.777 68 D CB 3.505 44.325 40.800 0.033 0.000 1.339 68 D HN -0.369 nan 8.370 nan 0.000 0.422 69 V N 1.679 121.585 119.914 -0.013 0.000 2.531 69 V HA 0.503 4.627 4.120 0.008 0.000 0.301 69 V C -0.132 176.013 176.094 0.086 0.000 1.034 69 V CA -0.594 61.715 62.300 0.015 0.000 0.865 69 V CB 1.687 33.513 31.823 0.004 0.000 0.995 69 V HN 0.361 nan 8.190 nan 0.000 0.424 70 I N 4.482 125.140 120.570 0.147 0.000 2.355 70 I HA 0.410 4.584 4.170 0.008 0.000 0.288 70 I C -0.745 175.559 176.117 0.313 0.000 0.999 70 I CA -0.514 60.912 61.300 0.210 0.000 1.163 70 I CB 1.250 39.368 38.000 0.196 0.000 1.316 70 I HN 0.612 nan 8.210 nan 0.000 0.454 71 H N 5.148 124.295 119.070 0.128 0.000 2.673 71 H HA 0.571 5.131 4.556 0.007 0.000 0.293 71 H C -1.239 174.150 175.328 0.102 0.000 1.065 71 H CA -0.348 55.763 56.048 0.104 0.000 1.236 71 H CB 1.019 30.821 29.762 0.066 0.000 1.389 71 H HN 0.496 nan 8.280 nan 0.000 0.481 72 T N 4.352 118.983 114.554 0.129 0.000 2.933 72 T HA 0.178 4.532 4.350 0.008 0.000 0.305 72 T C -0.403 174.311 174.700 0.022 0.000 1.092 72 T CA -0.857 61.260 62.100 0.028 0.000 1.008 72 T CB 1.449 70.377 68.868 0.100 0.000 1.102 72 T HN 0.718 nan 8.240 nan 0.000 0.469 73 E N 2.397 122.575 120.200 -0.037 0.000 2.539 73 E HA -0.305 4.050 4.350 0.008 0.000 0.253 73 E C -0.121 176.462 176.600 -0.027 0.000 1.145 73 E CA 0.621 57.009 56.400 -0.020 0.000 0.738 73 E CB -1.556 28.158 29.700 0.023 0.000 1.308 73 E HN 0.873 nan 8.360 nan 0.000 0.409 74 N N -1.082 117.567 118.700 -0.085 0.000 2.741 74 N HA -0.209 4.535 4.740 0.008 0.000 0.250 74 N C 0.043 175.597 175.510 0.073 0.000 1.115 74 N CA 1.627 54.673 53.050 -0.007 0.000 0.724 74 N CB -0.554 37.935 38.487 0.003 0.000 1.090 74 N HN 0.380 nan 8.380 nan 0.000 0.558 75 K N 0.913 121.354 120.400 0.069 0.000 2.259 75 K HA 0.638 4.962 4.320 0.008 0.000 0.249 75 K C -1.205 175.392 176.600 -0.005 0.000 0.942 75 K CA -0.687 55.581 56.287 -0.031 0.000 0.816 75 K CB 1.373 33.813 32.500 -0.100 0.000 1.155 75 K HN 0.093 nan 8.250 nan 0.000 0.428 76 L N 4.393 125.490 121.223 -0.211 0.000 2.333 76 L HA 0.510 4.855 4.340 0.008 0.000 0.280 76 L C -1.819 174.845 176.870 -0.345 0.000 1.004 76 L CA -0.261 54.493 54.840 -0.143 0.000 0.820 76 L CB 0.943 42.945 42.059 -0.095 0.000 1.247 76 L HN 0.676 nan 8.230 nan 0.000 0.416 77 Y N 4.949 125.274 120.300 0.041 0.000 2.376 77 Y HA 0.625 5.179 4.550 0.007 0.000 0.340 77 Y C -0.629 175.257 175.900 -0.023 0.000 0.965 77 Y CA -0.787 57.317 58.100 0.006 0.000 1.078 77 Y CB 1.709 40.154 38.460 -0.025 0.000 1.193 77 Y HN 0.317 nan 8.280 nan 0.000 0.452 78 L N 4.166 125.454 121.223 0.108 0.000 2.313 78 L HA 0.639 4.984 4.340 0.008 0.000 0.283 78 L C -0.905 175.847 176.870 -0.197 0.000 1.013 78 L CA -1.158 53.627 54.840 -0.093 0.000 0.816 78 L CB 1.561 43.563 42.059 -0.094 0.000 1.236 78 L HN 0.344 nan 8.230 nan 0.000 0.419 79 V N 3.614 123.340 119.914 -0.314 0.000 2.350 79 V HA 0.419 4.544 4.120 0.008 0.000 0.276 79 V C -0.320 175.592 176.094 -0.303 0.000 1.028 79 V CA -0.250 61.903 62.300 -0.245 0.000 0.860 79 V CB 1.015 32.732 31.823 -0.176 0.000 0.990 79 V HN 0.385 nan 8.190 nan 0.000 0.453 80 F N 1.785 121.757 119.950 0.036 0.000 2.575 80 F HA 0.457 4.989 4.527 0.007 0.000 0.330 80 F C 0.646 176.492 175.800 0.076 0.000 1.056 80 F CA -1.005 57.031 58.000 0.060 0.000 0.964 80 F CB 1.294 40.333 39.000 0.065 0.000 1.258 80 F HN 0.570 nan 8.300 nan 0.000 0.484 81 E N 1.521 121.908 120.200 0.312 0.000 2.413 81 E HA 0.031 4.385 4.350 0.008 0.000 0.263 81 E C -1.432 175.296 176.600 0.213 0.000 1.015 81 E CA -0.227 56.300 56.400 0.212 0.000 0.916 81 E CB 0.575 30.363 29.700 0.147 0.000 0.947 81 E HN 0.473 nan 8.360 nan 0.000 0.440 82 F N 4.566 124.538 119.950 0.037 0.000 2.408 82 F HA 0.421 4.952 4.527 0.007 0.000 0.344 82 F C -1.358 174.401 175.800 -0.068 0.000 1.112 82 F CA -0.689 57.293 58.000 -0.030 0.000 1.096 82 F CB 0.666 39.623 39.000 -0.073 0.000 1.129 82 F HN 0.402 nan 8.300 nan 0.000 0.486 83 L N 5.734 126.414 121.223 -0.906 0.000 2.354 83 L HA 0.346 4.690 4.340 0.008 0.000 0.269 83 L C 0.361 176.566 176.870 -1.108 0.000 1.005 83 L CA -0.466 53.960 54.840 -0.690 0.000 0.819 83 L CB 1.885 43.737 42.059 -0.345 0.000 1.311 83 L HN 0.639 nan 8.230 nan 0.000 0.423 84 H N -0.608 118.146 119.070 -0.527 0.000 2.502 84 H HA 0.141 4.702 4.556 0.007 0.000 0.283 84 H C 0.048 175.255 175.328 -0.201 0.000 1.015 84 H CA 0.678 56.548 56.048 -0.297 0.000 1.298 84 H CB 0.374 30.122 29.762 -0.023 0.000 1.411 84 H HN 0.491 nan 8.280 nan 0.000 0.556 85 Q N 0.452 120.184 119.800 -0.113 0.000 2.462 85 Q HA 0.232 4.577 4.340 0.008 0.000 0.285 85 Q C -1.671 174.256 176.000 -0.121 0.000 1.035 85 Q CA -1.043 54.716 55.803 -0.075 0.000 0.799 85 Q CB 2.023 30.746 28.738 -0.025 0.000 1.452 85 Q HN 0.288 nan 8.270 nan 0.000 0.404 86 D N 0.688 121.042 120.400 -0.076 0.000 2.384 86 D HA 0.208 4.853 4.640 0.008 0.000 0.250 86 D C 0.386 176.675 176.300 -0.020 0.000 1.029 86 D CA -0.740 53.208 54.000 -0.087 0.000 0.990 86 D CB 0.899 41.645 40.800 -0.089 0.000 1.175 86 D HN 0.456 nan 8.370 nan 0.000 0.532 87 L N 0.439 121.639 121.223 -0.039 0.000 2.201 87 L HA 0.008 4.353 4.340 0.008 0.000 0.212 87 L C 2.022 178.959 176.870 0.112 0.000 1.105 87 L CA 1.712 56.585 54.840 0.056 0.000 0.775 87 L CB -0.715 41.336 42.059 -0.013 0.000 0.913 87 L HN 0.660 nan 8.230 nan 0.000 0.440 88 K N -0.394 120.033 120.400 0.045 0.000 2.026 88 K HA -0.224 4.101 4.320 0.008 0.000 0.208 88 K C 2.138 178.783 176.600 0.076 0.000 1.048 88 K CA 1.709 58.029 56.287 0.054 0.000 0.929 88 K CB -0.046 32.463 32.500 0.015 0.000 0.713 88 K HN 0.243 nan 8.250 nan 0.000 0.439 89 K N -0.349 120.097 120.400 0.077 0.000 2.057 89 K HA -0.142 4.183 4.320 0.008 0.000 0.207 89 K C 1.969 178.660 176.600 0.152 0.000 1.049 89 K CA 1.517 57.859 56.287 0.091 0.000 0.931 89 K CB -0.268 32.278 32.500 0.076 0.000 0.714 89 K HN 0.116 nan 8.250 nan 0.000 0.440 90 F N 1.452 121.416 119.950 0.023 0.000 2.171 90 F HA -0.126 4.405 4.527 0.007 0.000 0.300 90 F C 1.964 177.801 175.800 0.062 0.000 1.090 90 F CA 1.419 59.449 58.000 0.050 0.000 1.293 90 F CB -0.092 38.952 39.000 0.072 0.000 1.013 90 F HN -0.044 nan 8.300 nan 0.000 0.486 91 M N -0.337 119.294 119.600 0.051 0.000 2.132 91 M HA -0.198 4.287 4.480 0.008 0.000 0.263 91 M C 1.753 178.016 176.300 -0.063 0.000 1.065 91 M CA 1.654 56.924 55.300 -0.051 0.000 1.122 91 M CB -0.578 32.051 32.600 0.049 0.000 1.365 91 M HN 0.005 nan 8.290 nan 0.000 0.411 92 D N 0.692 121.088 120.400 -0.007 0.000 2.117 92 D HA -0.104 4.541 4.640 0.008 0.000 0.197 92 D C 1.910 178.190 176.300 -0.034 0.000 0.987 92 D CA 1.630 55.627 54.000 -0.005 0.000 0.829 92 D CB -0.190 40.624 40.800 0.022 0.000 0.961 92 D HN 0.326 nan 8.370 nan 0.000 0.460 93 A N 0.095 122.889 122.820 -0.044 0.000 2.015 93 A HA -0.067 4.257 4.320 0.008 0.000 0.219 93 A C 2.067 179.576 177.584 -0.126 0.000 1.163 93 A CA 1.210 53.215 52.037 -0.054 0.000 0.646 93 A CB -0.063 18.938 19.000 0.002 0.000 0.806 93 A HN 0.128 nan 8.150 nan 0.000 0.448 94 S N -0.586 114.973 115.700 -0.235 0.000 2.572 94 S HA 0.420 4.895 4.470 0.008 0.000 0.228 94 S C 1.711 176.223 174.600 -0.146 0.000 0.963 94 S CA 0.293 58.338 58.200 -0.258 0.000 0.939 94 S CB 0.269 63.179 63.200 -0.482 0.000 0.804 94 S HN 0.709 nan 8.310 nan 0.000 0.480 95 A N 2.084 124.846 122.820 -0.098 0.000 1.908 95 A HA -0.038 4.287 4.320 0.008 0.000 0.218 95 A C 1.957 179.511 177.584 -0.051 0.000 1.181 95 A CA 1.112 53.112 52.037 -0.062 0.000 0.627 95 A CB -0.583 18.394 19.000 -0.039 0.000 0.818 95 A HN 0.474 nan 8.150 nan 0.000 0.445 96 L N -1.071 120.124 121.223 -0.045 0.000 2.083 96 L HA -0.123 4.222 4.340 0.008 0.000 0.209 96 L C 2.700 179.548 176.870 -0.037 0.000 1.083 96 L CA 2.185 57.004 54.840 -0.035 0.000 0.752 96 L CB -0.688 41.355 42.059 -0.026 0.000 0.899 96 L HN 0.612 nan 8.230 nan 0.000 0.433 97 T N -1.939 112.588 114.554 -0.046 0.000 2.971 97 T HA 0.298 4.653 4.350 0.008 0.000 0.252 97 T C 0.764 175.436 174.700 -0.047 0.000 1.022 97 T CA 0.613 62.689 62.100 -0.041 0.000 0.980 97 T CB 0.218 69.063 68.868 -0.038 0.000 1.044 97 T HN 0.515 nan 8.240 nan 0.000 0.501 98 G N 1.431 110.193 108.800 -0.064 0.000 2.731 98 G HA2 -0.136 3.828 3.960 0.008 0.000 0.686 98 G HA3 -0.136 3.828 3.960 0.008 0.000 0.686 98 G C -0.542 174.316 174.900 -0.070 0.000 1.395 98 G CA -0.456 44.607 45.100 -0.063 0.000 0.870 98 G HN 0.600 nan 8.290 nan 0.000 0.591 99 I N 2.774 123.307 120.570 -0.063 0.000 2.533 99 I HA 0.162 4.337 4.170 0.008 0.000 0.284 99 I C -1.423 174.702 176.117 0.015 0.000 1.109 99 I CA -1.411 59.872 61.300 -0.029 0.000 1.412 99 I CB 0.785 38.819 38.000 0.056 0.000 1.396 99 I HN 0.262 nan 8.210 nan 0.000 0.543 100 P HA -0.067 nan 4.420 nan 0.000 0.266 100 P C 0.603 177.917 177.300 0.023 0.000 1.195 100 P CA -0.252 62.855 63.100 0.011 0.000 0.768 100 P CB 0.614 32.315 31.700 0.001 0.000 0.838 101 L N 6.659 127.902 121.223 0.034 0.000 2.021 101 L HA -0.147 4.198 4.340 0.008 0.000 0.215 101 L C -0.966 175.919 176.870 0.026 0.000 1.074 101 L CA 2.612 57.491 54.840 0.065 0.000 0.760 101 L CB -2.045 40.057 42.059 0.072 0.000 0.889 101 L HN 0.384 nan 8.230 nan 0.000 0.433 102 P HA -0.160 nan 4.420 nan 0.000 0.218 102 P C 1.859 179.111 177.300 -0.079 0.000 1.148 102 P CA 1.147 64.209 63.100 -0.064 0.000 0.822 102 P CB -0.081 31.581 31.700 -0.063 0.000 0.784 103 L N -0.896 120.271 121.223 -0.094 0.000 2.072 103 L HA -0.040 4.305 4.340 0.008 0.000 0.205 103 L C 2.164 178.885 176.870 -0.249 0.000 1.079 103 L CA 1.519 56.217 54.840 -0.238 0.000 0.752 103 L CB -1.144 40.774 42.059 -0.235 0.000 0.906 103 L HN -0.143 nan 8.230 nan 0.000 0.436 104 I N -0.257 120.304 120.570 -0.015 0.000 2.163 104 I HA -0.368 3.807 4.170 0.008 0.000 0.243 104 I C 2.563 178.802 176.117 0.203 0.000 1.085 104 I CA 1.792 63.193 61.300 0.169 0.000 1.347 104 I CB -0.441 37.721 38.000 0.269 0.000 1.044 104 I HN 0.328 nan 8.210 nan 0.000 0.408 105 K N 0.546 121.034 120.400 0.147 0.000 2.057 105 K HA -0.225 4.100 4.320 0.008 0.000 0.207 105 K C 2.362 179.088 176.600 0.209 0.000 1.049 105 K CA 1.885 58.263 56.287 0.152 0.000 0.931 105 K CB -0.126 32.280 32.500 -0.157 0.000 0.714 105 K HN 0.152 nan 8.250 nan 0.000 0.440 106 S N -0.521 115.224 115.700 0.075 0.000 2.368 106 S HA -0.153 4.322 4.470 0.008 0.000 0.225 106 S C 1.907 176.666 174.600 0.265 0.000 1.030 106 S CA 0.952 59.215 58.200 0.106 0.000 0.999 106 S CB -0.384 62.803 63.200 -0.022 0.000 0.844 106 S HN 0.396 nan 8.310 nan 0.000 0.459 107 Y N 1.190 121.561 120.300 0.118 0.000 2.145 107 Y HA -0.011 4.544 4.550 0.008 0.000 0.286 107 Y C 2.328 178.277 175.900 0.082 0.000 1.145 107 Y CA 0.644 58.797 58.100 0.088 0.000 1.148 107 Y CB -1.306 37.212 38.460 0.097 0.000 0.981 107 Y HN 0.305 nan 8.280 nan 0.000 0.507 108 L N -0.824 120.572 121.223 0.288 0.000 2.046 108 L HA -0.214 4.131 4.340 0.008 0.000 0.208 108 L C 2.254 179.192 176.870 0.114 0.000 1.077 108 L CA 1.516 56.457 54.840 0.169 0.000 0.747 108 L CB -1.139 40.978 42.059 0.096 0.000 0.896 108 L HN 0.137 nan 8.230 nan 0.000 0.432 109 F N 0.109 120.007 119.950 -0.086 0.000 2.134 109 F HA -0.242 4.289 4.527 0.008 0.000 0.299 109 F C 2.477 178.136 175.800 -0.234 0.000 1.097 109 F CA 1.930 59.645 58.000 -0.475 0.000 1.264 109 F CB -0.315 38.383 39.000 -0.504 0.000 1.001 109 F HN 0.218 nan 8.300 nan 0.000 0.479 110 Q N 0.088 119.875 119.800 -0.022 0.000 2.084 110 Q HA -0.189 4.156 4.340 0.008 0.000 0.202 110 Q C 2.350 178.282 176.000 -0.114 0.000 0.978 110 Q CA 1.951 57.711 55.803 -0.072 0.000 0.844 110 Q CB -0.361 28.417 28.738 0.066 0.000 0.898 110 Q HN 0.464 nan 8.270 nan 0.000 0.426 111 L N 0.268 121.451 121.223 -0.066 0.000 2.083 111 L HA -0.195 4.149 4.340 0.008 0.000 0.209 111 L C 2.263 179.061 176.870 -0.120 0.000 1.083 111 L CA 0.816 55.614 54.840 -0.071 0.000 0.752 111 L CB -0.365 41.676 42.059 -0.029 0.000 0.899 111 L HN 0.249 nan 8.230 nan 0.000 0.433 112 L N -0.794 120.331 121.223 -0.164 0.000 2.083 112 L HA -0.232 4.113 4.340 0.008 0.000 0.209 112 L C 2.686 179.395 176.870 -0.269 0.000 1.083 112 L CA 1.226 55.950 54.840 -0.192 0.000 0.752 112 L CB -0.442 41.492 42.059 -0.208 0.000 0.899 112 L HN 0.335 nan 8.230 nan 0.000 0.433 113 Q N -0.389 119.196 119.800 -0.359 0.000 2.046 113 Q HA -0.144 4.201 4.340 0.008 0.000 0.200 113 Q C 2.357 178.127 176.000 -0.384 0.000 0.975 113 Q CA 1.449 57.057 55.803 -0.325 0.000 0.836 113 Q CB -0.448 28.128 28.738 -0.270 0.000 0.896 113 Q HN 0.602 nan 8.270 nan 0.000 0.428 114 G N 1.115 109.691 108.800 -0.374 0.000 2.446 114 G HA2 -0.251 3.714 3.960 0.008 0.000 0.217 114 G HA3 -0.251 3.714 3.960 0.008 0.000 0.217 114 G C 1.407 176.066 174.900 -0.401 0.000 1.168 114 G CA 0.652 45.459 45.100 -0.488 0.000 0.771 114 G HN 0.173 nan 8.290 nan 0.000 0.551 115 L N 0.601 121.646 121.223 -0.295 0.000 2.046 115 L HA -0.090 4.255 4.340 0.008 0.000 0.208 115 L C 3.448 180.018 176.870 -0.500 0.000 1.077 115 L CA 1.076 55.658 54.840 -0.431 0.000 0.747 115 L CB -0.472 41.395 42.059 -0.320 0.000 0.896 115 L HN 0.337 nan 8.230 nan 0.000 0.432 116 A N -0.260 122.399 122.820 -0.269 0.000 1.933 116 A HA -0.274 4.050 4.320 0.008 0.000 0.218 116 A C 2.136 179.655 177.584 -0.109 0.000 1.175 116 A CA 1.569 53.526 52.037 -0.132 0.000 0.628 116 A CB -0.752 18.193 19.000 -0.092 0.000 0.814 116 A HN 0.425 nan 8.150 nan 0.000 0.444 117 F N 1.241 121.007 119.950 -0.307 0.000 2.084 117 F HA -0.262 4.270 4.527 0.008 0.000 0.296 117 F C 2.711 178.459 175.800 -0.087 0.000 1.111 117 F CA 1.860 59.732 58.000 -0.213 0.000 1.224 117 F CB -0.800 37.946 39.000 -0.423 0.000 0.991 117 F HN 0.476 nan 8.300 nan 0.000 0.471 118 C N 0.218 119.347 119.300 -0.284 0.000 2.432 118 C HA -0.187 4.278 4.460 0.008 0.000 0.277 118 C C 2.667 177.640 174.990 -0.029 0.000 1.249 118 C CA 1.557 60.410 59.018 -0.274 0.000 1.725 118 C CB -2.069 25.419 27.740 -0.420 0.000 2.028 118 C HN 0.606 nan 8.230 nan 0.000 0.477 119 H N 2.059 121.102 119.070 -0.045 0.000 2.422 119 H HA -0.128 4.433 4.556 0.008 0.000 0.298 119 H C 2.637 177.911 175.328 -0.091 0.000 1.098 119 H CA 1.567 57.612 56.048 -0.006 0.000 1.315 119 H CB -0.033 29.749 29.762 0.032 0.000 1.382 119 H HN 0.781 nan 8.280 nan 0.000 0.523 120 S N 0.324 115.977 115.700 -0.079 0.000 2.423 120 S HA -0.162 4.313 4.470 0.008 0.000 0.231 120 S C 1.219 175.582 174.600 -0.395 0.000 1.014 120 S CA 1.126 59.176 58.200 -0.251 0.000 0.965 120 S CB -0.255 62.733 63.200 -0.353 0.000 0.785 120 S HN 0.548 nan 8.310 nan 0.000 0.495 121 H N 1.106 120.045 119.070 -0.219 0.000 2.520 121 H HA 0.455 5.016 4.556 0.008 0.000 0.284 121 H C 0.144 175.423 175.328 -0.082 0.000 1.037 121 H CA -0.252 55.683 56.048 -0.189 0.000 1.168 121 H CB 0.111 29.683 29.762 -0.317 0.000 1.497 121 H HN 0.316 nan 8.280 nan 0.000 0.547 122 R N -0.899 119.618 120.500 0.029 0.000 3.641 122 R HA -0.128 4.217 4.340 0.008 0.000 0.286 122 R C -1.093 175.263 176.300 0.093 0.000 1.153 122 R CA 0.422 56.550 56.100 0.047 0.000 0.775 122 R CB -2.483 27.824 30.300 0.013 0.000 1.215 122 R HN 0.054 nan 8.270 nan 0.000 0.474 123 V N 1.444 121.456 119.914 0.163 0.000 2.417 123 V HA 0.455 4.580 4.120 0.008 0.000 0.291 123 V C 0.169 176.517 176.094 0.423 0.000 1.024 123 V CA -0.814 61.624 62.300 0.230 0.000 0.861 123 V CB 1.659 33.612 31.823 0.217 0.000 0.985 123 V HN 0.046 nan 8.190 nan 0.000 0.436 124 L N 3.461 124.878 121.223 0.324 0.000 2.352 124 L HA 0.521 4.866 4.340 0.008 0.000 0.269 124 L C 1.203 178.126 176.870 0.087 0.000 1.034 124 L CA -0.127 54.911 54.840 0.330 0.000 0.806 124 L CB 0.820 42.998 42.059 0.198 0.000 1.244 124 L HN 0.659 nan 8.230 nan 0.000 0.447 125 H N 1.474 120.382 119.070 -0.270 0.000 2.320 125 H HA 0.138 4.699 4.556 0.007 0.000 0.309 125 H C 0.753 175.938 175.328 -0.239 0.000 1.057 125 H CA 1.620 57.201 56.048 -0.778 0.000 1.374 125 H CB 0.586 29.695 29.762 -1.088 0.000 1.421 125 H HN 0.577 nan 8.280 nan 0.000 0.532 126 R N -0.990 119.605 120.500 0.159 0.000 3.415 126 R HA -0.171 4.174 4.340 0.008 0.000 0.433 126 R C -0.432 175.969 176.300 0.168 0.000 0.524 126 R CA 1.403 57.603 56.100 0.166 0.000 1.484 126 R CB -1.449 28.951 30.300 0.166 0.000 2.053 126 R HN 0.346 nan 8.270 nan 0.000 0.346 127 D N 0.557 121.145 120.400 0.314 0.000 2.992 127 D HA 0.278 4.923 4.640 0.008 0.000 0.372 127 D C -0.545 175.728 176.300 -0.045 0.000 1.374 127 D CA -0.174 53.923 54.000 0.161 0.000 0.769 127 D CB 0.351 41.236 40.800 0.141 0.000 1.215 127 D HN 0.094 nan 8.370 nan 0.000 0.473 128 L N 1.654 122.722 121.223 -0.259 0.000 2.456 128 L HA 0.289 4.634 4.340 0.008 0.000 0.272 128 L C 0.537 177.192 176.870 -0.358 0.000 1.189 128 L CA 0.434 54.991 54.840 -0.472 0.000 0.846 128 L CB 0.525 42.371 42.059 -0.355 0.000 1.111 128 L HN 0.192 nan 8.230 nan 0.000 0.475 129 K N 1.722 121.845 120.400 -0.462 0.000 2.625 129 K HA 0.336 4.661 4.320 0.008 0.000 0.284 129 K C -2.854 173.469 176.600 -0.462 0.000 0.984 129 K CA -1.455 54.406 56.287 -0.710 0.000 0.865 129 K CB 1.297 33.521 32.500 -0.460 0.000 1.468 129 K HN -0.056 nan 8.250 nan 0.000 0.407 130 P HA -0.199 nan 4.420 nan 0.000 0.216 130 P C 0.941 178.152 177.300 -0.149 0.000 1.150 130 P CA 1.371 64.353 63.100 -0.198 0.000 0.843 130 P CB 0.170 31.823 31.700 -0.079 0.000 0.787 131 Q N -1.387 118.324 119.800 -0.149 0.000 2.291 131 Q HA -0.123 4.221 4.340 0.008 0.000 0.206 131 Q C 1.053 176.973 176.000 -0.133 0.000 0.976 131 Q CA 0.891 56.621 55.803 -0.121 0.000 0.875 131 Q CB -0.422 28.245 28.738 -0.117 0.000 0.927 131 Q HN 0.315 nan 8.270 nan 0.000 0.450 132 N N -0.295 118.310 118.700 -0.158 0.000 2.280 132 N HA 0.116 4.860 4.740 0.008 0.000 0.192 132 N C -0.488 174.938 175.510 -0.141 0.000 1.109 132 N CA 0.292 53.259 53.050 -0.137 0.000 0.855 132 N CB 0.537 38.945 38.487 -0.131 0.000 0.974 132 N HN 0.131 nan 8.380 nan 0.000 0.482 133 L N 1.591 122.718 121.223 -0.159 0.000 2.276 133 L HA 0.453 4.797 4.340 0.008 0.000 0.286 133 L C -0.477 176.283 176.870 -0.183 0.000 1.024 133 L CA -0.399 54.341 54.840 -0.167 0.000 0.826 133 L CB 1.339 43.291 42.059 -0.178 0.000 1.211 133 L HN -0.239 nan 8.230 nan 0.000 0.422 134 L N 5.283 126.391 121.223 -0.190 0.000 2.325 134 L HA 0.664 5.008 4.340 0.008 0.000 0.278 134 L C -0.137 176.590 176.870 -0.239 0.000 1.023 134 L CA -0.743 53.973 54.840 -0.207 0.000 0.811 134 L CB 2.009 43.946 42.059 -0.204 0.000 1.249 134 L HN 0.561 nan 8.230 nan 0.000 0.431 135 I N -0.229 120.194 120.570 -0.246 0.000 2.846 135 I HA 0.673 4.848 4.170 0.008 0.000 0.307 135 I C -0.990 175.026 176.117 -0.168 0.000 1.053 135 I CA -0.705 60.438 61.300 -0.261 0.000 1.050 135 I CB 2.231 40.004 38.000 -0.379 0.000 1.239 135 I HN 0.637 nan 8.210 nan 0.000 0.439 136 N N 0.353 118.982 118.700 -0.118 0.000 2.701 136 N HA 0.360 5.105 4.740 0.008 0.000 0.290 136 N C 0.469 175.944 175.510 -0.058 0.000 1.338 136 N CA -0.156 52.859 53.050 -0.059 0.000 0.799 136 N CB 0.770 39.247 38.487 -0.018 0.000 1.491 136 N HN 0.736 nan 8.380 nan 0.000 0.540 137 T N -3.276 111.251 114.554 -0.045 0.000 3.007 137 T HA -0.033 4.322 4.350 0.008 0.000 0.270 137 T C 0.551 175.242 174.700 -0.015 0.000 1.107 137 T CA 0.836 62.909 62.100 -0.045 0.000 1.118 137 T CB -0.315 68.519 68.868 -0.056 0.000 0.889 137 T HN 0.545 nan 8.240 nan 0.000 0.506 138 E N 1.319 121.516 120.200 -0.005 0.000 2.502 138 E HA 0.215 4.570 4.350 0.008 0.000 0.194 138 E C 1.684 178.298 176.600 0.022 0.000 1.062 138 E CA 0.562 56.966 56.400 0.007 0.000 0.867 138 E CB -0.346 29.358 29.700 0.007 0.000 0.888 138 E HN 0.740 nan 8.360 nan 0.000 0.510 139 G N 1.043 109.865 108.800 0.037 0.000 2.157 139 G HA2 -0.251 3.714 3.960 0.008 0.000 0.239 139 G HA3 -0.251 3.714 3.960 0.008 0.000 0.239 139 G C 0.442 175.443 174.900 0.169 0.000 0.982 139 G CA 0.106 45.262 45.100 0.094 0.000 0.650 139 G HN 0.556 nan 8.290 nan 0.000 0.527 140 A N -0.433 122.435 122.820 0.081 0.000 2.302 140 A HA 0.857 5.182 4.320 0.008 0.000 0.285 140 A C 0.047 177.607 177.584 -0.041 0.000 1.105 140 A CA 0.122 52.186 52.037 0.045 0.000 0.816 140 A CB 1.009 20.005 19.000 -0.006 0.000 1.067 140 A HN 1.419 nan 8.150 nan 0.000 0.489 141 I N 0.162 120.670 120.570 -0.102 0.000 2.686 141 I HA 0.551 4.725 4.170 0.008 0.000 0.295 141 I C -0.992 175.035 176.117 -0.151 0.000 1.114 141 I CA -0.595 60.540 61.300 -0.274 0.000 1.038 141 I CB 1.874 39.524 38.000 -0.584 0.000 1.238 141 I HN 0.725 nan 8.210 nan 0.000 0.420 142 K N 6.885 127.197 120.400 -0.147 0.000 2.477 142 K HA 0.536 4.861 4.320 0.008 0.000 0.255 142 K C -1.625 174.942 176.600 -0.055 0.000 0.952 142 K CA -0.841 55.401 56.287 -0.075 0.000 0.826 142 K CB 2.590 35.054 32.500 -0.059 0.000 1.331 142 K HN 0.452 nan 8.250 nan 0.000 0.437 143 L N 2.138 123.377 121.223 0.026 0.000 2.281 143 L HA 0.407 4.751 4.340 0.008 0.000 0.285 143 L C 0.068 177.029 176.870 0.151 0.000 1.074 143 L CA -0.362 54.553 54.840 0.125 0.000 0.817 143 L CB 1.179 43.459 42.059 0.369 0.000 1.168 143 L HN 0.692 nan 8.230 nan 0.000 0.434 144 A N 1.802 124.668 122.820 0.076 0.000 2.306 144 A HA 0.576 4.901 4.320 0.008 0.000 0.330 144 A C 0.121 177.763 177.584 0.097 0.000 1.146 144 A CA -0.408 51.612 52.037 -0.027 0.000 0.827 144 A CB 0.696 19.596 19.000 -0.167 0.000 1.178 144 A HN 0.841 nan 8.150 nan 0.000 0.490 145 D N -1.292 119.066 120.400 -0.069 0.000 3.041 145 D HA -0.163 4.482 4.640 0.008 0.000 0.220 145 D C -0.447 175.748 176.300 -0.175 0.000 1.157 145 D CA 1.153 55.145 54.000 -0.014 0.000 0.876 145 D CB -1.902 38.922 40.800 0.040 0.000 1.107 145 D HN 0.439 nan 8.370 nan 0.000 0.422 146 F N 0.736 120.618 119.950 -0.114 0.000 2.602 146 F HA 0.337 4.869 4.527 0.008 0.000 0.385 146 F C 1.942 177.656 175.800 -0.143 0.000 1.063 146 F CA 2.047 59.930 58.000 -0.195 0.000 1.233 146 F CB 0.537 39.572 39.000 0.058 0.000 1.067 146 F HN 0.211 nan 8.300 nan 0.000 0.564 147 G N 4.121 112.804 108.800 -0.196 0.000 2.225 147 G HA2 -0.318 3.646 3.960 0.008 0.000 0.254 147 G HA3 -0.318 3.646 3.960 0.008 0.000 0.254 147 G C 1.103 175.909 174.900 -0.156 0.000 0.988 147 G CA 0.365 45.432 45.100 -0.054 0.000 0.625 147 G HN 0.640 nan 8.290 nan 0.000 0.527 148 L N 0.274 121.405 121.223 -0.153 0.000 2.275 148 L HA 0.111 4.455 4.340 0.008 0.000 0.215 148 L C 3.208 179.961 176.870 -0.195 0.000 1.119 148 L CA 1.520 56.238 54.840 -0.203 0.000 0.790 148 L CB -0.658 41.504 42.059 0.172 0.000 0.919 148 L HN 0.444 nan 8.230 nan 0.000 0.443 149 A N 0.328 123.134 122.820 -0.024 0.000 1.898 149 A HA -0.201 4.124 4.320 0.008 0.000 0.216 149 A C 2.502 180.079 177.584 -0.012 0.000 1.181 149 A CA 1.372 53.459 52.037 0.082 0.000 0.620 149 A CB -0.461 18.604 19.000 0.109 0.000 0.819 149 A HN 0.318 nan 8.150 nan 0.000 0.442 150 R N -0.355 120.106 120.500 -0.065 0.000 2.075 150 R HA -0.050 4.295 4.340 0.008 0.000 0.232 150 R C 2.311 178.521 176.300 -0.150 0.000 1.126 150 R CA 1.325 57.385 56.100 -0.067 0.000 0.963 150 R CB -0.399 29.872 30.300 -0.048 0.000 0.858 150 R HN 0.422 nan 8.270 nan 0.000 0.435 151 A N 0.581 123.218 122.820 -0.306 0.000 1.851 151 A HA -0.160 4.164 4.320 0.008 0.000 0.216 151 A C 1.758 179.065 177.584 -0.462 0.000 1.195 151 A CA 1.608 53.341 52.037 -0.508 0.000 0.622 151 A CB -0.611 17.851 19.000 -0.897 0.000 0.831 151 A HN 0.426 nan 8.150 nan 0.000 0.444 152 F N -1.333 118.468 119.950 -0.248 0.000 2.678 152 F HA 0.476 5.009 4.527 0.009 0.000 0.291 152 F C 1.348 177.066 175.800 -0.135 0.000 1.123 152 F CA 0.219 58.061 58.000 -0.263 0.000 1.395 152 F CB -0.488 38.210 39.000 -0.504 0.000 1.121 152 F HN 0.557 nan 8.300 nan 0.000 0.592 153 G N 0.391 109.232 108.800 0.069 0.000 2.570 153 G HA2 0.099 4.064 3.960 0.008 0.000 0.686 153 G HA3 0.099 4.064 3.960 0.008 0.000 0.686 153 G C -1.457 173.583 174.900 0.234 0.000 1.257 153 G CA -0.922 44.252 45.100 0.123 0.000 0.846 153 G HN 0.137 nan 8.290 nan 0.000 0.627 154 V N 2.263 122.287 119.914 0.182 0.000 2.328 154 V HA 0.680 4.805 4.120 0.008 0.000 0.278 154 V C -0.922 175.227 176.094 0.093 0.000 1.021 154 V CA -0.845 61.555 62.300 0.166 0.000 0.838 154 V CB 0.940 32.838 31.823 0.125 0.000 0.999 154 V HN 0.904 nan 8.190 nan 0.000 0.447 155 P HA 0.494 nan 4.420 nan 0.000 0.284 155 P C 0.501 177.785 177.300 -0.028 0.000 1.292 155 P CA -0.473 62.628 63.100 0.001 0.000 0.800 155 P CB 2.089 33.758 31.700 -0.051 0.000 1.188 156 V N -1.095 118.804 119.914 -0.025 0.000 3.307 156 V HA 0.147 4.271 4.120 0.008 0.000 0.253 156 V C 0.891 176.960 176.094 -0.042 0.000 1.149 156 V CA 0.844 63.128 62.300 -0.028 0.000 1.112 156 V CB -0.606 31.211 31.823 -0.011 0.000 0.777 156 V HN 0.472 nan 8.190 nan 0.000 0.464 157 R N 1.013 121.486 120.500 -0.045 0.000 2.515 157 R HA 0.384 4.729 4.340 0.008 0.000 0.291 157 R C -0.198 176.045 176.300 -0.096 0.000 1.046 157 R CA -0.121 55.954 56.100 -0.043 0.000 0.914 157 R CB 1.414 31.730 30.300 0.026 0.000 1.191 157 R HN 0.372 nan 8.270 nan 0.000 0.435 158 T N -0.875 113.591 114.554 -0.147 0.000 2.791 158 T HA -0.025 4.330 4.350 0.008 0.000 0.323 158 T C 1.261 175.852 174.700 -0.181 0.000 1.082 158 T CA -0.069 61.896 62.100 -0.226 0.000 1.084 158 T CB 0.403 69.148 68.868 -0.205 0.000 0.992 158 T HN 0.414 nan 8.240 nan 0.000 0.547 159 Y N 0.844 121.041 120.300 -0.171 0.000 2.446 159 Y HA -0.054 4.500 4.550 0.007 0.000 0.287 159 Y C 2.962 178.578 175.900 -0.474 0.000 1.159 159 Y CA 1.417 59.382 58.100 -0.224 0.000 1.297 159 Y CB -1.213 37.163 38.460 -0.141 0.000 0.974 159 Y HN 0.939 nan 8.280 nan 0.000 0.557 160 T N -3.249 111.140 114.554 -0.276 0.000 3.107 160 T HA 0.018 4.373 4.350 0.008 0.000 0.249 160 T C 0.488 174.929 174.700 -0.432 0.000 1.096 160 T CA 0.669 62.541 62.100 -0.380 0.000 1.012 160 T CB -0.308 68.480 68.868 -0.134 0.000 0.977 160 T HN 0.568 nan 8.240 nan 0.000 0.527 161 H N -0.779 118.304 119.070 0.022 0.000 3.641 161 H HA -0.129 4.430 4.556 0.006 0.000 0.193 161 H C 0.176 175.490 175.328 -0.022 0.000 1.013 161 H CA 1.129 57.179 56.048 0.003 0.000 1.212 161 H CB -1.973 27.795 29.762 0.011 0.000 1.089 161 H HN 0.692 nan 8.280 nan 0.000 0.339 162 E N 2.710 122.913 120.200 0.006 0.000 2.366 162 E HA 0.257 4.612 4.350 0.008 0.000 0.266 162 E C 0.150 176.720 176.600 -0.050 0.000 1.015 162 E CA -0.058 56.327 56.400 -0.026 0.000 0.906 162 E CB 0.739 30.401 29.700 -0.063 0.000 0.979 162 E HN 0.111 nan 8.360 nan 0.000 0.443 163 V N 5.158 125.044 119.914 -0.047 0.000 2.557 163 V HA -0.083 4.041 4.120 0.008 0.000 0.301 163 V C 0.421 176.450 176.094 -0.108 0.000 1.026 163 V CA 0.038 62.300 62.300 -0.064 0.000 1.137 163 V CB 0.872 32.661 31.823 -0.057 0.000 0.917 163 V HN 0.451 nan 8.190 nan 0.000 0.484 164 V N 5.019 124.871 119.914 -0.104 0.000 2.508 164 V HA 0.092 4.216 4.120 0.008 0.000 0.281 164 V C 0.852 176.865 176.094 -0.135 0.000 1.041 164 V CA 0.114 62.340 62.300 -0.125 0.000 1.016 164 V CB 1.337 33.095 31.823 -0.108 0.000 0.984 164 V HN 1.027 nan 8.190 nan 0.000 0.478 165 T N 5.554 119.994 114.554 -0.189 0.000 2.928 165 T HA 0.205 4.560 4.350 0.008 0.000 0.305 165 T C 0.877 175.511 174.700 -0.111 0.000 1.035 165 T CA 0.070 62.000 62.100 -0.284 0.000 1.145 165 T CB 0.100 68.698 68.868 -0.450 0.000 0.963 165 T HN 0.542 nan 8.240 nan 0.000 0.545 166 L N 3.908 125.094 121.223 -0.061 0.000 2.640 166 L HA 0.181 4.526 4.340 0.008 0.000 0.230 166 L C 1.544 178.522 176.870 0.179 0.000 1.123 166 L CA -0.305 54.577 54.840 0.070 0.000 0.900 166 L CB -0.048 42.057 42.059 0.075 0.000 1.146 166 L HN 0.694 nan 8.230 nan 0.000 0.484 167 W N -0.114 121.097 121.300 -0.148 0.000 2.364 167 W HA -0.173 4.492 4.660 0.008 0.000 0.281 167 W C 1.497 177.729 176.519 -0.478 0.000 1.219 167 W CA 0.614 57.721 57.345 -0.396 0.000 1.220 167 W CB -0.887 28.137 29.460 -0.726 0.000 1.127 167 W HN 0.219 nan 8.180 nan 0.000 0.556 168 Y N -0.966 119.554 120.300 0.368 0.000 2.584 168 Y HA 0.279 4.833 4.550 0.007 0.000 0.254 168 Y C 1.168 177.282 175.900 0.355 0.000 1.177 168 Y CA -0.849 57.460 58.100 0.348 0.000 1.216 168 Y CB -0.494 38.094 38.460 0.214 0.000 1.172 168 Y HN -0.319 nan 8.280 nan 0.000 0.529 169 R N 1.851 122.526 120.500 0.291 0.000 2.389 169 R HA 0.535 4.879 4.340 0.008 0.000 0.295 169 R C 0.196 176.420 176.300 -0.128 0.000 1.075 169 R CA -0.161 55.997 56.100 0.095 0.000 1.005 169 R CB 0.435 30.738 30.300 0.005 0.000 0.987 169 R HN 0.238 nan 8.270 nan 0.000 0.452 170 A N 6.300 128.913 122.820 -0.345 0.000 2.445 170 A HA 0.224 4.549 4.320 0.008 0.000 0.242 170 A C -1.592 175.600 177.584 -0.654 0.000 1.075 170 A CA -1.306 50.175 52.037 -0.926 0.000 0.777 170 A CB 0.201 18.919 19.000 -0.470 0.000 1.013 170 A HN 0.760 nan 8.150 nan 0.000 0.493 171 P HA -0.195 nan 4.420 nan 0.000 0.218 171 P C 1.044 178.402 177.300 0.095 0.000 1.149 171 P CA 1.510 64.483 63.100 -0.210 0.000 0.817 171 P CB 0.056 31.777 31.700 0.036 0.000 0.785 172 E N 0.742 121.035 120.200 0.155 0.000 2.153 172 E HA -0.145 4.210 4.350 0.008 0.000 0.194 172 E C 2.121 178.784 176.600 0.104 0.000 0.988 172 E CA 1.005 57.586 56.400 0.301 0.000 0.811 172 E CB -1.215 28.706 29.700 0.368 0.000 0.746 172 E HN 0.305 nan 8.360 nan 0.000 0.466 173 I N 0.983 121.505 120.570 -0.081 0.000 2.252 173 I HA -0.227 3.947 4.170 0.008 0.000 0.245 173 I C 2.680 178.762 176.117 -0.059 0.000 1.102 173 I CA 0.834 62.038 61.300 -0.160 0.000 1.385 173 I CB -0.273 37.497 38.000 -0.384 0.000 1.064 173 I HN 0.018 nan 8.210 nan 0.000 0.414 174 L N 0.241 121.424 121.223 -0.067 0.000 2.131 174 L HA -0.177 4.167 4.340 0.008 0.000 0.210 174 L C 2.147 179.031 176.870 0.023 0.000 1.092 174 L CA 1.152 55.965 54.840 -0.045 0.000 0.759 174 L CB -0.315 41.689 42.059 -0.092 0.000 0.903 174 L HN 0.288 nan 8.230 nan 0.000 0.435 175 L N -0.702 120.568 121.223 0.077 0.000 2.591 175 L HA 0.181 4.526 4.340 0.008 0.000 0.228 175 L C 1.308 178.230 176.870 0.087 0.000 1.133 175 L CA 0.494 55.408 54.840 0.123 0.000 0.880 175 L CB -0.151 41.994 42.059 0.144 0.000 1.033 175 L HN 0.459 nan 8.230 nan 0.000 0.450 176 G N -0.517 108.325 108.800 0.069 0.000 2.141 176 G HA2 -0.285 3.680 3.960 0.008 0.000 0.231 176 G HA3 -0.285 3.680 3.960 0.008 0.000 0.231 176 G C 0.300 175.236 174.900 0.060 0.000 0.984 176 G CA -0.061 45.072 45.100 0.055 0.000 0.660 176 G HN 0.316 nan 8.290 nan 0.000 0.525 177 C N 0.880 120.245 119.300 0.109 0.000 2.633 177 C HA 0.467 4.932 4.460 0.008 0.000 0.415 177 C C 2.078 177.133 174.990 0.107 0.000 1.393 177 C CA 0.907 60.003 59.018 0.129 0.000 1.700 177 C CB -0.037 27.843 27.740 0.233 0.000 2.541 177 C HN 0.565 nan 8.230 nan 0.000 0.603 178 K N 3.003 123.330 120.400 -0.123 0.000 2.137 178 K HA 0.024 4.349 4.320 0.008 0.000 0.202 178 K C -0.079 176.161 176.600 -0.599 0.000 1.052 178 K CA 1.415 57.454 56.287 -0.414 0.000 0.961 178 K CB 0.073 32.104 32.500 -0.781 0.000 0.741 178 K HN 0.779 nan 8.250 nan 0.000 0.452 179 Y N 1.041 121.297 120.300 -0.072 0.000 2.839 179 Y HA 0.152 4.707 4.550 0.008 0.000 0.361 179 Y C -0.463 175.365 175.900 -0.121 0.000 1.008 179 Y CA -1.881 56.118 58.100 -0.167 0.000 1.534 179 Y CB -1.061 37.354 38.460 -0.074 0.000 1.395 179 Y HN 0.007 nan 8.280 nan 0.000 0.534 180 Y N -0.890 119.485 120.300 0.126 0.000 2.459 180 Y HA 0.399 4.953 4.550 0.008 0.000 0.349 180 Y C 0.799 176.754 175.900 0.092 0.000 1.266 180 Y CA -0.920 57.243 58.100 0.105 0.000 1.483 180 Y CB 0.235 38.740 38.460 0.076 0.000 1.362 180 Y HN 0.191 nan 8.280 nan 0.000 0.628 181 S N -0.972 114.891 115.700 0.272 0.000 2.801 181 S HA 0.309 4.783 4.470 0.008 0.000 0.312 181 S C 1.021 175.676 174.600 0.093 0.000 1.112 181 S CA -0.258 58.019 58.200 0.129 0.000 0.943 181 S CB 0.770 64.019 63.200 0.081 0.000 1.269 181 S HN 0.962 nan 8.310 nan 0.000 0.558 182 T N -1.792 112.718 114.554 -0.074 0.000 2.897 182 T HA -0.040 4.315 4.350 0.008 0.000 0.271 182 T C 1.890 176.512 174.700 -0.131 0.000 1.084 182 T CA 1.178 63.071 62.100 -0.345 0.000 1.123 182 T CB -1.073 67.275 68.868 -0.866 0.000 0.865 182 T HN 0.949 nan 8.240 nan 0.000 0.496 183 A N 1.839 124.669 122.820 0.016 0.000 2.076 183 A HA 0.058 4.382 4.320 0.008 0.000 0.220 183 A C 2.678 180.369 177.584 0.179 0.000 1.160 183 A CA 1.613 53.717 52.037 0.112 0.000 0.653 183 A CB -1.096 17.968 19.000 0.106 0.000 0.801 183 A HN 0.858 nan 8.150 nan 0.000 0.455 184 V N -2.135 117.875 119.914 0.159 0.000 2.490 184 V HA -0.200 3.925 4.120 0.008 0.000 0.250 184 V C 1.594 177.831 176.094 0.238 0.000 1.061 184 V CA 2.409 64.803 62.300 0.158 0.000 1.064 184 V CB -0.720 31.132 31.823 0.049 0.000 0.670 184 V HN 0.406 nan 8.190 nan 0.000 0.461 185 D N 0.424 120.976 120.400 0.253 0.000 2.194 185 D HA 0.018 4.663 4.640 0.008 0.000 0.204 185 D C 2.217 178.683 176.300 0.276 0.000 0.964 185 D CA 1.120 55.288 54.000 0.280 0.000 0.846 185 D CB -0.010 41.038 40.800 0.413 0.000 0.962 185 D HN 0.413 nan 8.370 nan 0.000 0.490 186 I N 0.557 121.305 120.570 0.296 0.000 2.226 186 I HA -0.217 3.957 4.170 0.008 0.000 0.245 186 I C 2.369 178.629 176.117 0.238 0.000 1.100 186 I CA 0.758 62.203 61.300 0.241 0.000 1.374 186 I CB -0.950 37.185 38.000 0.224 0.000 1.057 186 I HN 0.269 nan 8.210 nan 0.000 0.413 187 W N 2.137 123.508 121.300 0.118 0.000 2.333 187 W HA -0.239 4.425 4.660 0.007 0.000 0.316 187 W C 2.592 179.207 176.519 0.159 0.000 1.215 187 W CA 1.960 59.378 57.345 0.122 0.000 1.278 187 W CB -0.377 29.145 29.460 0.104 0.000 1.154 187 W HN 0.096 nan 8.180 nan 0.000 0.486 188 S N 1.258 117.216 115.700 0.430 0.000 2.359 188 S HA -0.248 4.226 4.470 0.008 0.000 0.224 188 S C 1.709 176.422 174.600 0.188 0.000 1.035 188 S CA 1.663 60.075 58.200 0.354 0.000 1.018 188 S CB -0.958 62.397 63.200 0.258 0.000 0.876 188 S HN 0.242 nan 8.310 nan 0.000 0.448 189 L N 2.033 123.334 121.223 0.130 0.000 2.131 189 L HA 0.047 4.391 4.340 0.008 0.000 0.210 189 L C 2.227 179.165 176.870 0.113 0.000 1.092 189 L CA 1.787 56.682 54.840 0.092 0.000 0.759 189 L CB -1.320 40.789 42.059 0.082 0.000 0.903 189 L HN 0.314 nan 8.230 nan 0.000 0.435 190 G N -1.495 107.340 108.800 0.059 0.000 2.418 190 G HA2 -0.255 3.709 3.960 0.008 0.000 0.217 190 G HA3 -0.255 3.709 3.960 0.008 0.000 0.217 190 G C 1.615 176.492 174.900 -0.038 0.000 1.158 190 G CA 0.936 46.054 45.100 0.030 0.000 0.771 190 G HN 0.515 nan 8.290 nan 0.000 0.545 191 C N 0.355 119.602 119.300 -0.088 0.000 2.429 191 C HA 0.024 4.489 4.460 0.008 0.000 0.277 191 C C 2.827 177.881 174.990 0.107 0.000 1.262 191 C CA 0.495 59.485 59.018 -0.047 0.000 1.733 191 C CB -0.955 26.868 27.740 0.139 0.000 2.010 191 C HN 0.474 nan 8.230 nan 0.000 0.483 192 I N 0.010 120.701 120.570 0.201 0.000 2.252 192 I HA -0.176 3.999 4.170 0.008 0.000 0.245 192 I C 2.425 178.661 176.117 0.199 0.000 1.102 192 I CA 1.335 62.743 61.300 0.181 0.000 1.385 192 I CB -0.541 37.496 38.000 0.062 0.000 1.064 192 I HN 0.250 nan 8.210 nan 0.000 0.414 193 F N 2.309 122.270 119.950 0.018 0.000 2.095 193 F HA -0.265 4.267 4.527 0.007 0.000 0.298 193 F C 2.451 178.232 175.800 -0.031 0.000 1.104 193 F CA 1.402 59.411 58.000 0.016 0.000 1.232 193 F CB -0.876 38.118 39.000 -0.011 0.000 0.987 193 F HN 0.033 nan 8.300 nan 0.000 0.475 194 A N -0.111 122.579 122.820 -0.218 0.000 1.902 194 A HA -0.251 4.073 4.320 0.008 0.000 0.217 194 A C 2.293 179.746 177.584 -0.217 0.000 1.181 194 A CA 1.792 53.598 52.037 -0.384 0.000 0.623 194 A CB -1.068 17.678 19.000 -0.424 0.000 0.818 194 A HN 0.591 nan 8.150 nan 0.000 0.443 195 E N -0.689 119.455 120.200 -0.094 0.000 2.106 195 E HA -0.161 4.194 4.350 0.008 0.000 0.192 195 E C 2.041 178.646 176.600 0.009 0.000 0.984 195 E CA 1.172 57.550 56.400 -0.035 0.000 0.806 195 E CB -0.195 29.550 29.700 0.075 0.000 0.750 195 E HN 0.655 nan 8.360 nan 0.000 0.458 196 M N 0.013 119.657 119.600 0.073 0.000 2.117 196 M HA -0.155 4.330 4.480 0.008 0.000 0.262 196 M C 2.281 178.613 176.300 0.054 0.000 1.065 196 M CA 1.039 56.407 55.300 0.112 0.000 1.114 196 M CB 0.001 32.737 32.600 0.227 0.000 1.361 196 M HN 0.101 nan 8.290 nan 0.000 0.408 197 V N 0.079 119.992 119.914 -0.001 0.000 2.379 197 V HA -0.201 3.924 4.120 0.008 0.000 0.245 197 V C 2.503 178.551 176.094 -0.078 0.000 1.044 197 V CA 2.283 64.553 62.300 -0.049 0.000 1.036 197 V CB -1.034 30.687 31.823 -0.170 0.000 0.664 197 V HN 0.628 nan 8.190 nan 0.000 0.453 198 T N -3.166 111.320 114.554 -0.113 0.000 3.057 198 T HA 0.066 4.421 4.350 0.008 0.000 0.254 198 T C 1.063 175.709 174.700 -0.089 0.000 1.094 198 T CA 0.234 62.264 62.100 -0.117 0.000 1.088 198 T CB -0.051 68.718 68.868 -0.166 0.000 0.934 198 T HN 0.485 nan 8.240 nan 0.000 0.497 199 R N -0.106 120.355 120.500 -0.066 0.000 3.872 199 R HA -0.115 4.230 4.340 0.008 0.000 0.341 199 R C 0.036 176.303 176.300 -0.056 0.000 1.172 199 R CA 0.762 56.833 56.100 -0.048 0.000 0.901 199 R CB -1.988 28.284 30.300 -0.047 0.000 1.422 199 R HN 0.583 nan 8.270 nan 0.000 0.523 200 R N 0.149 120.598 120.500 -0.084 0.000 2.604 200 R HA 0.594 4.939 4.340 0.008 0.000 0.270 200 R C -1.040 175.165 176.300 -0.157 0.000 1.052 200 R CA 0.042 56.074 56.100 -0.112 0.000 0.902 200 R CB 1.620 31.835 30.300 -0.141 0.000 1.233 200 R HN 0.143 nan 8.270 nan 0.000 0.455 201 A N 3.230 125.935 122.820 -0.191 0.000 2.531 201 A HA 0.063 4.388 4.320 0.008 0.000 0.236 201 A C 0.839 178.176 177.584 -0.411 0.000 1.062 201 A CA -0.247 51.627 52.037 -0.272 0.000 0.760 201 A CB 0.348 19.024 19.000 -0.539 0.000 0.995 201 A HN 0.738 nan 8.150 nan 0.000 0.501 202 L N 1.759 122.699 121.223 -0.471 0.000 2.023 202 L HA 0.183 4.527 4.340 0.008 0.000 0.205 202 L C 0.121 176.512 176.870 -0.798 0.000 1.073 202 L CA 1.865 56.261 54.840 -0.740 0.000 0.745 202 L CB -0.299 41.157 42.059 -1.005 0.000 0.900 202 L HN 0.590 nan 8.230 nan 0.000 0.435 203 F N 1.149 120.878 119.950 -0.368 0.000 2.550 203 F HA 0.409 4.941 4.527 0.007 0.000 0.348 203 F C -2.136 173.299 175.800 -0.609 0.000 1.219 203 F CA -2.881 54.903 58.000 -0.361 0.000 1.203 203 F CB 0.245 39.139 39.000 -0.176 0.000 1.436 203 F HN 0.022 nan 8.300 nan 0.000 0.541 204 P HA 0.147 nan 4.420 nan 0.000 0.225 204 P C 0.645 177.553 177.300 -0.653 0.000 1.813 204 P CA 0.215 62.346 63.100 -1.616 0.000 1.013 204 P CB 0.304 31.110 31.700 -1.492 0.000 1.961 205 G N 2.069 110.732 108.800 -0.229 0.000 2.491 205 G HA2 0.161 4.126 3.960 0.008 0.000 0.242 205 G HA3 0.161 4.126 3.960 0.008 0.000 0.242 205 G C 0.411 175.432 174.900 0.202 0.000 1.266 205 G CA -0.355 44.751 45.100 0.010 0.000 0.844 205 G HN 0.338 nan 8.290 nan 0.000 0.571 206 D N -1.595 118.861 120.400 0.094 0.000 2.535 206 D HA 0.183 4.827 4.640 0.008 0.000 0.229 206 D C 0.501 176.822 176.300 0.036 0.000 1.238 206 D CA 0.149 54.215 54.000 0.110 0.000 0.824 206 D CB 0.084 40.943 40.800 0.098 0.000 1.045 206 D HN 0.511 nan 8.370 nan 0.000 0.500 207 S N -1.780 113.919 115.700 -0.001 0.000 2.615 207 S HA 0.242 4.717 4.470 0.008 0.000 0.268 207 S C 0.467 175.018 174.600 -0.082 0.000 1.146 207 S CA -0.810 57.365 58.200 -0.041 0.000 0.818 207 S CB 1.361 64.526 63.200 -0.058 0.000 1.111 207 S HN -0.136 nan 8.310 nan 0.000 0.465 208 E N -0.115 120.027 120.200 -0.096 0.000 2.085 208 E HA -0.127 4.228 4.350 0.008 0.000 0.194 208 E C 1.551 178.006 176.600 -0.241 0.000 0.994 208 E CA 1.472 57.792 56.400 -0.132 0.000 0.801 208 E CB -0.241 29.399 29.700 -0.100 0.000 0.743 208 E HN 0.549 nan 8.360 nan 0.000 0.453 209 I N 1.531 121.923 120.570 -0.297 0.000 2.439 209 I HA -0.199 3.976 4.170 0.008 0.000 0.251 209 I C 1.848 177.587 176.117 -0.629 0.000 1.139 209 I CA 1.377 62.340 61.300 -0.563 0.000 1.438 209 I CB -0.087 37.584 38.000 -0.549 0.000 1.085 209 I HN -0.032 nan 8.210 nan 0.000 0.427 210 D N -0.709 119.489 120.400 -0.338 0.000 2.144 210 D HA -0.257 4.388 4.640 0.008 0.000 0.200 210 D C 2.140 178.304 176.300 -0.226 0.000 0.978 210 D CA 1.060 54.928 54.000 -0.221 0.000 0.833 210 D CB 0.007 40.740 40.800 -0.111 0.000 0.961 210 D HN 0.310 nan 8.370 nan 0.000 0.470 211 Q N -0.254 119.417 119.800 -0.214 0.000 2.050 211 Q HA -0.087 4.258 4.340 0.008 0.000 0.202 211 Q C 2.012 177.807 176.000 -0.341 0.000 0.980 211 Q CA 1.122 56.808 55.803 -0.194 0.000 0.840 211 Q CB -0.618 28.052 28.738 -0.114 0.000 0.898 211 Q HN 0.365 nan 8.270 nan 0.000 0.424 212 L N -0.503 120.442 121.223 -0.464 0.000 2.012 212 L HA -0.125 4.220 4.340 0.008 0.000 0.210 212 L C 1.925 178.240 176.870 -0.925 0.000 1.073 212 L CA 1.694 56.085 54.840 -0.749 0.000 0.748 212 L CB -0.667 40.886 42.059 -0.843 0.000 0.891 212 L HN 0.276 nan 8.230 nan 0.000 0.431 213 F N -0.168 119.311 119.950 -0.785 0.000 2.293 213 F HA -0.079 4.452 4.527 0.008 0.000 0.300 213 F C 2.608 178.031 175.800 -0.629 0.000 1.086 213 F CA 0.848 58.456 58.000 -0.653 0.000 1.375 213 F CB -0.970 37.846 39.000 -0.306 0.000 1.045 213 F HN 0.139 nan 8.300 nan 0.000 0.516 214 R N 0.080 120.397 120.500 -0.305 0.000 2.075 214 R HA -0.091 4.254 4.340 0.008 0.000 0.232 214 R C 2.271 178.366 176.300 -0.342 0.000 1.126 214 R CA 1.241 57.183 56.100 -0.263 0.000 0.963 214 R CB -0.440 29.774 30.300 -0.143 0.000 0.858 214 R HN 0.244 nan 8.270 nan 0.000 0.435 215 I N 0.195 120.413 120.570 -0.586 0.000 2.179 215 I HA -0.288 3.887 4.170 0.008 0.000 0.242 215 I C 1.825 177.939 176.117 -0.005 0.000 1.088 215 I CA 1.231 62.114 61.300 -0.693 0.000 1.357 215 I CB -0.289 37.426 38.000 -0.475 0.000 1.051 215 I HN 0.049 nan 8.210 nan 0.000 0.409 216 F N 1.215 121.127 119.950 -0.064 0.000 2.171 216 F HA -0.115 4.417 4.527 0.009 0.000 0.300 216 F C 2.648 178.427 175.800 -0.034 0.000 1.090 216 F CA 1.139 59.197 58.000 0.097 0.000 1.293 216 F CB -1.197 37.920 39.000 0.195 0.000 1.013 216 F HN 0.018 nan 8.300 nan 0.000 0.486 217 R N -0.772 119.591 120.500 -0.228 0.000 2.152 217 R HA -0.094 4.251 4.340 0.008 0.000 0.232 217 R C 1.947 178.183 176.300 -0.107 0.000 1.117 217 R CA 1.708 57.536 56.100 -0.453 0.000 0.981 217 R CB -0.504 29.331 30.300 -0.775 0.000 0.870 217 R HN 0.221 nan 8.270 nan 0.000 0.451 218 T N 0.364 114.923 114.554 0.008 0.000 3.021 218 T HA 0.136 4.491 4.350 0.008 0.000 0.245 218 T C 1.563 176.329 174.700 0.110 0.000 1.028 218 T CA 0.521 62.658 62.100 0.062 0.000 1.139 218 T CB 0.252 69.232 68.868 0.186 0.000 0.884 218 T HN 0.080 nan 8.240 nan 0.000 0.457 219 L N 0.610 121.950 121.223 0.194 0.000 2.607 219 L HA 0.396 4.741 4.340 0.008 0.000 0.228 219 L C 1.080 178.175 176.870 0.374 0.000 1.123 219 L CA -0.270 54.715 54.840 0.241 0.000 0.890 219 L CB -0.280 41.850 42.059 0.118 0.000 1.103 219 L HN 0.409 nan 8.230 nan 0.000 0.468 220 G N 0.265 109.280 108.800 0.358 0.000 2.721 220 G HA2 -0.194 3.771 3.960 0.008 0.000 0.686 220 G HA3 -0.194 3.771 3.960 0.008 0.000 0.686 220 G C -0.249 174.831 174.900 0.300 0.000 1.236 220 G CA -0.845 44.453 45.100 0.331 0.000 0.786 220 G HN -0.056 nan 8.290 nan 0.000 0.616 221 T N 4.873 119.509 114.554 0.137 0.000 2.817 221 T HA 0.444 4.799 4.350 0.008 0.000 0.295 221 T C -1.293 173.230 174.700 -0.294 0.000 0.958 221 T CA 0.267 62.195 62.100 -0.285 0.000 1.157 221 T CB 0.981 69.728 68.868 -0.202 0.000 0.898 221 T HN 0.640 nan 8.240 nan 0.000 0.536 222 P HA 0.255 nan 4.420 nan 0.000 0.271 222 P C -0.840 176.345 177.300 -0.192 0.000 1.216 222 P CA -0.283 62.552 63.100 -0.441 0.000 0.776 222 P CB 0.768 32.039 31.700 -0.714 0.000 0.881 223 D N 0.082 120.425 120.400 -0.094 0.000 2.744 223 D HA 0.148 4.793 4.640 0.008 0.000 0.304 223 D C 0.718 176.976 176.300 -0.070 0.000 1.179 223 D CA -0.582 53.366 54.000 -0.087 0.000 1.024 223 D CB 0.196 40.974 40.800 -0.038 0.000 1.453 223 D HN 0.103 nan 8.370 nan 0.000 0.529 224 E N -0.456 119.689 120.200 -0.091 0.000 2.265 224 E HA -0.036 4.318 4.350 0.008 0.000 0.196 224 E C 1.932 178.538 176.600 0.010 0.000 0.996 224 E CA 0.498 56.860 56.400 -0.063 0.000 0.832 224 E CB -0.046 29.604 29.700 -0.083 0.000 0.756 224 E HN 0.338 nan 8.360 nan 0.000 0.491 225 V N 1.152 121.079 119.914 0.022 0.000 2.270 225 V HA -0.200 3.925 4.120 0.008 0.000 0.245 225 V C 2.582 178.726 176.094 0.083 0.000 1.043 225 V CA 1.852 64.179 62.300 0.045 0.000 1.014 225 V CB -0.562 31.286 31.823 0.042 0.000 0.645 225 V HN 0.243 nan 8.190 nan 0.000 0.447 226 V N -4.650 115.336 119.914 0.121 0.000 3.052 226 V HA 0.061 4.185 4.120 0.008 0.000 0.254 226 V C 0.759 177.007 176.094 0.257 0.000 1.100 226 V CA 0.477 62.884 62.300 0.177 0.000 1.112 226 V CB 0.012 31.977 31.823 0.237 0.000 0.738 226 V HN 0.595 nan 8.190 nan 0.000 0.469 227 W N 2.265 123.567 121.300 0.002 0.000 2.330 227 W HA 0.588 5.253 4.660 0.007 0.000 0.286 227 W C -3.370 173.125 176.519 -0.040 0.000 1.019 227 W CA -3.325 54.020 57.345 -0.000 0.000 1.485 227 W CB 0.910 30.356 29.460 -0.024 0.000 1.457 227 W HN 0.110 nan 8.180 nan 0.000 0.359 228 P HA 0.200 nan 4.420 nan 0.000 0.261 228 P C 0.879 178.210 177.300 0.052 0.000 1.183 228 P CA 2.484 65.647 63.100 0.106 0.000 0.761 228 P CB 0.692 32.455 31.700 0.104 0.000 0.785 229 G N 2.084 110.821 108.800 -0.105 0.000 2.213 229 G HA2 -0.310 3.655 3.960 0.008 0.000 0.236 229 G HA3 -0.310 3.655 3.960 0.008 0.000 0.236 229 G C 1.042 175.699 174.900 -0.404 0.000 0.991 229 G CA 0.135 45.129 45.100 -0.176 0.000 0.629 229 G HN 0.496 nan 8.290 nan 0.000 0.517 230 V N 1.945 121.460 119.914 -0.665 0.000 2.392 230 V HA -0.145 3.980 4.120 0.008 0.000 0.249 230 V C 3.073 178.635 176.094 -0.886 0.000 1.059 230 V CA 3.999 65.679 62.300 -1.033 0.000 1.051 230 V CB -0.580 30.508 31.823 -1.224 0.000 0.658 230 V HN 1.148 nan 8.190 nan 0.000 0.455 231 T N -3.333 110.687 114.554 -0.890 0.000 3.051 231 T HA -0.060 4.294 4.350 0.008 0.000 0.269 231 T C 1.533 175.911 174.700 -0.537 0.000 1.127 231 T CA 1.412 62.812 62.100 -1.167 0.000 1.107 231 T CB -0.268 68.118 68.868 -0.803 0.000 0.898 231 T HN 0.456 nan 8.240 nan 0.000 0.517 232 S N 0.899 116.383 115.700 -0.360 0.000 2.577 232 S HA 0.407 4.881 4.470 0.008 0.000 0.219 232 S C 0.587 175.112 174.600 -0.125 0.000 0.962 232 S CA -0.400 57.692 58.200 -0.180 0.000 0.921 232 S CB -0.286 62.833 63.200 -0.136 0.000 0.789 232 S HN 0.540 nan 8.310 nan 0.000 0.497 233 M N 1.846 121.353 119.600 -0.154 0.000 2.242 233 M HA 0.192 4.676 4.480 0.008 0.000 0.344 233 M C -1.737 174.568 176.300 0.009 0.000 1.140 233 M CA -1.935 53.323 55.300 -0.070 0.000 1.160 233 M CB -0.123 32.412 32.600 -0.107 0.000 1.491 233 M HN -0.168 nan 8.290 nan 0.000 0.459 234 P HA -0.180 nan 4.420 nan 0.000 0.216 234 P C 0.267 177.588 177.300 0.035 0.000 1.154 234 P CA 1.500 64.612 63.100 0.019 0.000 0.865 234 P CB 0.153 31.861 31.700 0.013 0.000 0.789 235 D N -3.327 117.114 120.400 0.067 0.000 2.368 235 D HA 0.034 4.678 4.640 0.008 0.000 0.218 235 D C 0.181 176.555 176.300 0.124 0.000 1.112 235 D CA -0.245 53.804 54.000 0.082 0.000 0.834 235 D CB -0.370 40.486 40.800 0.093 0.000 0.953 235 D HN 0.218 nan 8.370 nan 0.000 0.505 236 Y N 2.207 122.497 120.300 -0.017 0.000 2.411 236 Y HA 0.153 4.707 4.550 0.008 0.000 0.333 236 Y C -0.060 175.593 175.900 -0.412 0.000 1.186 236 Y CA 0.010 58.044 58.100 -0.110 0.000 1.381 236 Y CB 0.531 38.917 38.460 -0.124 0.000 1.273 236 Y HN -0.377 nan 8.280 nan 0.000 0.546 237 K N 7.446 126.746 120.400 -1.834 0.000 2.397 237 K HA 0.268 4.593 4.320 0.008 0.000 0.253 237 K C -2.389 173.367 176.600 -1.407 0.000 0.932 237 K CA -2.009 53.518 56.287 -1.266 0.000 0.795 237 K CB 1.670 33.615 32.500 -0.924 0.000 1.159 237 K HN 0.377 nan 8.250 nan 0.000 0.424 238 P HA -0.150 nan 4.420 nan 0.000 0.221 238 P C 0.884 178.029 177.300 -0.259 0.000 1.145 238 P CA 1.182 64.126 63.100 -0.260 0.000 0.795 238 P CB 0.282 31.935 31.700 -0.078 0.000 0.775 239 S N -2.701 112.822 115.700 -0.295 0.000 2.603 239 S HA 0.024 4.498 4.470 0.008 0.000 0.220 239 S C 0.609 175.188 174.600 -0.036 0.000 0.967 239 S CA -0.232 57.881 58.200 -0.145 0.000 0.920 239 S CB -1.034 62.109 63.200 -0.095 0.000 0.773 239 S HN -0.144 nan 8.310 nan 0.000 0.529 240 F N 3.544 123.411 119.950 -0.139 0.000 2.602 240 F HA 0.333 4.865 4.527 0.008 0.000 0.367 240 F C -2.067 173.557 175.800 -0.292 0.000 1.126 240 F CA -2.576 55.372 58.000 -0.086 0.000 1.321 240 F CB -0.607 38.373 39.000 -0.032 0.000 1.094 240 F HN 0.045 nan 8.300 nan 0.000 0.594 241 P HA 0.052 nan 4.420 nan 0.000 0.272 241 P C -0.786 176.080 177.300 -0.723 0.000 1.223 241 P CA -0.201 62.435 63.100 -0.774 0.000 0.784 241 P CB 0.524 31.303 31.700 -1.536 0.000 0.923 242 K N 2.587 122.639 120.400 -0.579 0.000 2.299 242 K HA 0.279 4.604 4.320 0.008 0.000 0.268 242 K C -0.562 175.854 176.600 -0.307 0.000 1.075 242 K CA 0.013 56.111 56.287 -0.315 0.000 0.936 242 K CB 0.406 32.800 32.500 -0.177 0.000 1.228 242 K HN 0.525 nan 8.250 nan 0.000 0.454 243 W N 0.908 122.188 121.300 -0.035 0.000 2.512 243 W HA 0.505 5.170 4.660 0.008 0.000 0.335 243 W C 0.309 176.845 176.519 0.028 0.000 1.088 243 W CA -1.091 56.255 57.345 0.001 0.000 1.236 243 W CB 1.635 31.111 29.460 0.027 0.000 1.307 243 W HN 0.421 nan 8.180 nan 0.000 0.567 244 A N 2.887 125.870 122.820 0.272 0.000 2.316 244 A HA 0.483 4.808 4.320 0.008 0.000 0.284 244 A C 0.170 177.869 177.584 0.191 0.000 1.115 244 A CA -0.610 51.537 52.037 0.184 0.000 0.812 244 A CB 0.498 19.576 19.000 0.130 0.000 1.064 244 A HN 0.689 nan 8.150 nan 0.000 0.489 245 R N 1.110 121.716 120.500 0.176 0.000 2.590 245 R HA 0.186 4.531 4.340 0.008 0.000 0.274 245 R C -0.292 176.089 176.300 0.134 0.000 1.061 245 R CA 0.163 56.370 56.100 0.179 0.000 1.081 245 R CB 0.313 30.732 30.300 0.199 0.000 0.984 245 R HN 0.841 nan 8.270 nan 0.000 0.448 246 Q N 1.819 121.684 119.800 0.108 0.000 2.214 246 Q HA 0.163 4.508 4.340 0.008 0.000 0.251 246 Q C -0.929 175.129 176.000 0.097 0.000 0.936 246 Q CA -0.901 54.939 55.803 0.063 0.000 0.894 246 Q CB 1.431 30.166 28.738 -0.005 0.000 1.252 246 Q HN 0.569 nan 8.270 nan 0.000 0.448 247 D N 0.968 121.418 120.400 0.084 0.000 2.389 247 D HA 0.005 4.650 4.640 0.008 0.000 0.247 247 D C 0.452 176.834 176.300 0.138 0.000 1.128 247 D CA 0.133 54.215 54.000 0.136 0.000 0.884 247 D CB 0.539 41.387 40.800 0.079 0.000 1.194 247 D HN 0.413 nan 8.370 nan 0.000 0.441 248 F N 1.023 120.938 119.950 -0.059 0.000 2.307 248 F HA -0.186 4.346 4.527 0.008 0.000 0.301 248 F C 2.609 178.346 175.800 -0.104 0.000 1.076 248 F CA 0.780 58.719 58.000 -0.101 0.000 1.383 248 F CB -0.704 38.219 39.000 -0.127 0.000 1.055 248 F HN 0.300 nan 8.300 nan 0.000 0.526 249 S N -0.309 115.441 115.700 0.083 0.000 2.419 249 S HA -0.246 4.228 4.470 0.008 0.000 0.233 249 S C 2.012 176.593 174.600 -0.032 0.000 1.016 249 S CA 1.286 59.495 58.200 0.015 0.000 0.974 249 S CB -0.527 62.683 63.200 0.017 0.000 0.786 249 S HN 0.538 nan 8.310 nan 0.000 0.492 250 K N 0.851 121.224 120.400 -0.044 0.000 2.211 250 K HA 0.122 4.447 4.320 0.008 0.000 0.201 250 K C 1.740 178.258 176.600 -0.137 0.000 1.052 250 K CA 0.839 57.080 56.287 -0.076 0.000 0.973 250 K CB -0.032 32.433 32.500 -0.059 0.000 0.766 250 K HN 0.313 nan 8.250 nan 0.000 0.466 251 V N 1.098 120.890 119.914 -0.204 0.000 2.407 251 V HA -0.104 4.021 4.120 0.008 0.000 0.245 251 V C 1.525 177.436 176.094 -0.304 0.000 1.041 251 V CA 1.393 63.503 62.300 -0.316 0.000 1.040 251 V CB 0.611 32.111 31.823 -0.538 0.000 0.671 251 V HN 0.370 nan 8.190 nan 0.000 0.455 252 V N -2.072 117.688 119.914 -0.257 0.000 2.778 252 V HA 0.441 4.566 4.120 0.008 0.000 0.356 252 V C -2.495 173.500 176.094 -0.165 0.000 1.283 252 V CA -1.872 60.282 62.300 -0.244 0.000 1.247 252 V CB 0.003 31.634 31.823 -0.321 0.000 1.408 252 V HN 0.317 nan 8.190 nan 0.000 0.620 253 P HA 0.316 nan 4.420 nan 0.000 0.268 253 P C -2.535 174.715 177.300 -0.083 0.000 1.205 253 P CA -0.726 62.323 63.100 -0.085 0.000 0.771 253 P CB 0.692 32.349 31.700 -0.072 0.000 0.858 254 P HA 0.254 nan 4.420 nan 0.000 0.235 254 P C -0.398 176.886 177.300 -0.027 0.000 1.870 254 P CA -0.728 62.348 63.100 -0.039 0.000 1.086 254 P CB 0.124 31.809 31.700 -0.025 0.000 1.797 255 L N 2.310 123.502 121.223 -0.052 0.000 2.485 255 L HA 0.139 4.484 4.340 0.008 0.000 0.275 255 L C 0.482 177.349 176.870 -0.005 0.000 1.207 255 L CA 0.308 55.126 54.840 -0.037 0.000 0.855 255 L CB -0.028 41.948 42.059 -0.139 0.000 1.114 255 L HN 0.157 nan 8.230 nan 0.000 0.485 256 D N 1.582 122.013 120.400 0.052 0.000 2.384 256 D HA 0.039 4.683 4.640 0.008 0.000 0.244 256 D C 0.795 177.116 176.300 0.035 0.000 1.251 256 D CA -0.125 53.910 54.000 0.059 0.000 0.961 256 D CB 0.412 41.274 40.800 0.104 0.000 1.116 256 D HN 0.633 nan 8.370 nan 0.000 0.484 257 E N -0.364 119.858 120.200 0.036 0.000 2.153 257 E HA -0.222 4.132 4.350 0.008 0.000 0.194 257 E C 1.018 177.639 176.600 0.035 0.000 0.988 257 E CA 1.535 57.947 56.400 0.020 0.000 0.811 257 E CB -0.230 29.481 29.700 0.019 0.000 0.746 257 E HN 0.474 nan 8.360 nan 0.000 0.466 258 D N -0.653 119.811 120.400 0.107 0.000 2.097 258 D HA -0.090 4.555 4.640 0.008 0.000 0.197 258 D C 1.853 178.145 176.300 -0.013 0.000 0.984 258 D CA 1.511 55.636 54.000 0.208 0.000 0.826 258 D CB -0.665 40.342 40.800 0.345 0.000 0.973 258 D HN 0.386 nan 8.370 nan 0.000 0.460 259 G N 0.802 109.492 108.800 -0.184 0.000 2.418 259 G HA2 -0.264 3.701 3.960 0.008 0.000 0.217 259 G HA3 -0.264 3.701 3.960 0.008 0.000 0.217 259 G C 1.742 176.403 174.900 -0.398 0.000 1.158 259 G CA 0.348 44.986 45.100 -0.769 0.000 0.771 259 G HN 0.218 nan 8.290 nan 0.000 0.545 260 R N 0.230 120.599 120.500 -0.217 0.000 2.096 260 R HA -0.032 4.313 4.340 0.008 0.000 0.235 260 R C 2.906 179.053 176.300 -0.254 0.000 1.127 260 R CA 1.294 57.297 56.100 -0.160 0.000 0.968 260 R CB -0.469 29.791 30.300 -0.066 0.000 0.861 260 R HN 0.410 nan 8.270 nan 0.000 0.440 261 S N 1.086 116.674 115.700 -0.187 0.000 2.356 261 S HA -0.141 4.333 4.470 0.008 0.000 0.223 261 S C 1.915 176.374 174.600 -0.235 0.000 1.032 261 S CA 1.178 59.289 58.200 -0.147 0.000 1.005 261 S CB -0.160 63.085 63.200 0.076 0.000 0.867 261 S HN 0.241 nan 8.310 nan 0.000 0.449 262 L N 1.317 122.270 121.223 -0.449 0.000 2.027 262 L HA 0.093 4.438 4.340 0.008 0.000 0.206 262 L C 2.176 178.876 176.870 -0.283 0.000 1.074 262 L CA 1.767 56.245 54.840 -0.603 0.000 0.745 262 L CB -1.017 40.478 42.059 -0.940 0.000 0.898 262 L HN 0.447 nan 8.230 nan 0.000 0.433 263 L N -0.639 120.475 121.223 -0.182 0.000 1.970 263 L HA -0.222 4.122 4.340 0.008 0.000 0.212 263 L C 2.775 179.554 176.870 -0.151 0.000 1.071 263 L CA 2.291 57.094 54.840 -0.062 0.000 0.751 263 L CB -1.238 40.772 42.059 -0.081 0.000 0.889 263 L HN 0.526 nan 8.230 nan 0.000 0.432 264 S N -1.295 114.140 115.700 -0.441 0.000 2.387 264 S HA -0.291 4.184 4.470 0.008 0.000 0.230 264 S C 1.953 176.176 174.600 -0.629 0.000 1.035 264 S CA 1.800 59.523 58.200 -0.796 0.000 1.014 264 S CB -0.358 62.080 63.200 -1.270 0.000 0.836 264 S HN 0.696 nan 8.310 nan 0.000 0.466 265 Q N -0.226 119.243 119.800 -0.552 0.000 2.119 265 Q HA -0.003 4.342 4.340 0.008 0.000 0.201 265 Q C 2.291 178.102 176.000 -0.316 0.000 0.972 265 Q CA 1.488 56.930 55.803 -0.602 0.000 0.847 265 Q CB -0.232 28.385 28.738 -0.203 0.000 0.903 265 Q HN 0.632 nan 8.270 nan 0.000 0.433 266 M N 0.069 119.567 119.600 -0.170 0.000 2.476 266 M HA -0.069 4.416 4.480 0.008 0.000 0.262 266 M C 1.175 177.432 176.300 -0.072 0.000 1.079 266 M CA 0.988 56.258 55.300 -0.049 0.000 1.104 266 M CB 0.214 32.802 32.600 -0.019 0.000 1.409 266 M HN 0.128 nan 8.290 nan 0.000 0.467 267 L N -0.997 120.116 121.223 -0.184 0.000 2.872 267 L HA 0.182 4.526 4.340 0.008 0.000 0.245 267 L C 0.052 176.931 176.870 0.015 0.000 1.211 267 L CA -0.515 54.167 54.840 -0.263 0.000 1.013 267 L CB -0.407 41.426 42.059 -0.377 0.000 1.326 267 L HN 0.132 nan 8.230 nan 0.000 0.525 268 H N -0.620 118.488 119.070 0.063 0.000 2.897 268 H HA -0.044 4.517 4.556 0.008 0.000 0.347 268 H C 0.577 175.947 175.328 0.069 0.000 1.068 268 H CA 0.563 56.638 56.048 0.045 0.000 1.426 268 H CB 0.808 30.585 29.762 0.025 0.000 1.410 268 H HN 0.034 nan 8.280 nan 0.000 0.597 269 Y N 0.613 121.000 120.300 0.145 0.000 2.133 269 Y HA -0.179 4.375 4.550 0.008 0.000 0.287 269 Y C 1.400 176.706 175.900 -0.990 0.000 1.134 269 Y CA 1.448 59.401 58.100 -0.244 0.000 1.133 269 Y CB -0.068 38.376 38.460 -0.027 0.000 0.987 269 Y HN 0.572 nan 8.280 nan 0.000 0.502 270 D N 0.928 120.953 120.400 -0.625 0.000 2.363 270 D HA 0.012 4.657 4.640 0.008 0.000 0.263 270 D C -1.989 174.090 176.300 -0.368 0.000 1.258 270 D CA -1.857 51.650 54.000 -0.822 0.000 0.907 270 D CB 1.143 41.749 40.800 -0.324 0.000 1.107 270 D HN 0.052 nan 8.370 nan 0.000 0.495 271 P HA -0.120 nan 4.420 nan 0.000 0.219 271 P C 0.955 178.260 177.300 0.008 0.000 1.146 271 P CA 0.851 63.913 63.100 -0.063 0.000 0.808 271 P CB 0.212 31.927 31.700 0.024 0.000 0.779 272 N N -0.463 118.240 118.700 0.005 0.000 2.396 272 N HA -0.090 4.654 4.740 0.008 0.000 0.180 272 N C 1.281 176.802 175.510 0.019 0.000 1.028 272 N CA 1.012 54.080 53.050 0.030 0.000 0.893 272 N CB -0.167 38.348 38.487 0.046 0.000 0.967 272 N HN 0.042 nan 8.380 nan 0.000 0.440 273 K N -0.565 119.828 120.400 -0.012 0.000 2.354 273 K HA 0.119 4.443 4.320 0.008 0.000 0.194 273 K C 0.310 176.956 176.600 0.076 0.000 1.038 273 K CA -0.342 55.931 56.287 -0.024 0.000 1.052 273 K CB 0.591 32.999 32.500 -0.154 0.000 0.861 273 K HN 0.055 nan 8.250 nan 0.000 0.535 274 R N 2.166 122.738 120.500 0.121 0.000 2.623 274 R HA 0.083 4.428 4.340 0.008 0.000 0.271 274 R C -0.018 176.390 176.300 0.181 0.000 1.043 274 R CA -0.039 56.193 56.100 0.219 0.000 1.083 274 R CB 0.271 30.679 30.300 0.180 0.000 0.974 274 R HN 0.083 nan 8.270 nan 0.000 0.436 275 I N 3.138 123.818 120.570 0.183 0.000 2.813 275 I HA -0.094 4.081 4.170 0.008 0.000 0.287 275 I C 0.334 176.535 176.117 0.139 0.000 1.196 275 I CA 0.537 61.926 61.300 0.149 0.000 1.421 275 I CB 0.744 38.823 38.000 0.131 0.000 1.365 275 I HN 0.831 nan 8.210 nan 0.000 0.591 276 S N 5.671 121.449 115.700 0.130 0.000 2.645 276 S HA 0.430 4.905 4.470 0.008 0.000 0.266 276 S C 0.985 175.670 174.600 0.142 0.000 1.258 276 S CA -0.228 58.053 58.200 0.136 0.000 0.990 276 S CB 1.617 64.884 63.200 0.112 0.000 0.967 276 S HN 0.789 nan 8.310 nan 0.000 0.556 277 A N 1.157 124.073 122.820 0.160 0.000 1.902 277 A HA -0.075 4.250 4.320 0.008 0.000 0.217 277 A C 2.089 179.705 177.584 0.055 0.000 1.181 277 A CA 1.937 54.030 52.037 0.094 0.000 0.623 277 A CB -1.033 17.994 19.000 0.046 0.000 0.818 277 A HN 0.950 nan 8.150 nan 0.000 0.443 278 K N 0.336 120.773 120.400 0.062 0.000 2.026 278 K HA -0.017 4.308 4.320 0.008 0.000 0.208 278 K C 1.954 178.602 176.600 0.080 0.000 1.048 278 K CA 1.870 58.185 56.287 0.046 0.000 0.929 278 K CB -0.567 31.959 32.500 0.044 0.000 0.713 278 K HN 0.278 nan 8.250 nan 0.000 0.439 279 A N 0.633 123.515 122.820 0.103 0.000 1.933 279 A HA 0.004 4.328 4.320 0.008 0.000 0.218 279 A C 2.399 180.098 177.584 0.191 0.000 1.175 279 A CA 1.828 53.944 52.037 0.131 0.000 0.628 279 A CB -1.052 18.023 19.000 0.124 0.000 0.814 279 A HN 0.494 nan 8.150 nan 0.000 0.444 280 A N -0.159 122.778 122.820 0.194 0.000 1.933 280 A HA -0.053 4.272 4.320 0.008 0.000 0.218 280 A C 2.093 179.925 177.584 0.412 0.000 1.175 280 A CA 1.433 53.639 52.037 0.283 0.000 0.628 280 A CB -0.608 18.522 19.000 0.216 0.000 0.814 280 A HN 0.478 nan 8.150 nan 0.000 0.444 281 L N -1.019 120.334 121.223 0.217 0.000 2.187 281 L HA -0.194 4.151 4.340 0.008 0.000 0.213 281 L C 2.704 179.798 176.870 0.374 0.000 1.100 281 L CA 0.969 55.907 54.840 0.162 0.000 0.765 281 L CB -0.307 41.727 42.059 -0.042 0.000 0.904 281 L HN 0.452 nan 8.230 nan 0.000 0.437 282 A N -2.404 120.603 122.820 0.312 0.000 2.275 282 A HA -0.042 4.283 4.320 0.008 0.000 0.212 282 A C 0.962 178.724 177.584 0.296 0.000 1.201 282 A CA -0.152 52.045 52.037 0.266 0.000 0.843 282 A CB -0.541 18.559 19.000 0.166 0.000 0.873 282 A HN 0.311 nan 8.150 nan 0.000 0.492 283 H N 0.697 119.953 119.070 0.311 0.000 2.897 283 H HA 0.081 4.642 4.556 0.008 0.000 0.347 283 H C -1.737 173.696 175.328 0.176 0.000 1.068 283 H CA -1.032 55.145 56.048 0.214 0.000 1.426 283 H CB 1.097 30.974 29.762 0.190 0.000 1.410 283 H HN -0.004 nan 8.280 nan 0.000 0.597 284 P HA -0.184 nan 4.420 nan 0.000 0.218 284 P C 1.389 178.772 177.300 0.140 0.000 1.146 284 P CA 0.898 63.987 63.100 -0.018 0.000 0.813 284 P CB -0.208 31.402 31.700 -0.149 0.000 0.778 285 F N -0.536 119.505 119.950 0.152 0.000 2.192 285 F HA -0.163 4.369 4.527 0.008 0.000 0.301 285 F C 1.371 176.965 175.800 -0.345 0.000 1.079 285 F CA 1.380 59.278 58.000 -0.171 0.000 1.303 285 F CB -0.630 38.088 39.000 -0.471 0.000 1.024 285 F HN -0.166 nan 8.300 nan 0.000 0.494 286 F N -0.158 119.836 119.950 0.074 0.000 2.732 286 F HA 0.151 4.682 4.527 0.008 0.000 0.303 286 F C 2.175 177.856 175.800 -0.197 0.000 1.110 286 F CA 0.041 57.939 58.000 -0.169 0.000 1.355 286 F CB -1.165 37.796 39.000 -0.065 0.000 1.081 286 F HN 0.046 nan 8.300 nan 0.000 0.565 287 Q N 1.081 120.882 119.800 0.002 0.000 2.152 287 Q HA -0.220 4.125 4.340 0.008 0.000 0.206 287 Q C 0.701 176.655 176.000 -0.078 0.000 0.985 287 Q CA 1.942 57.731 55.803 -0.023 0.000 0.863 287 Q CB -0.050 28.678 28.738 -0.018 0.000 0.904 287 Q HN 0.441 nan 8.270 nan 0.000 0.422 288 D N -0.545 119.781 120.400 -0.124 0.000 2.643 288 D HA 0.056 4.700 4.640 0.008 0.000 0.244 288 D C -0.100 176.095 176.300 -0.173 0.000 1.257 288 D CA -0.305 53.615 54.000 -0.132 0.000 0.831 288 D CB -0.008 40.720 40.800 -0.119 0.000 1.043 288 D HN 0.004 nan 8.370 nan 0.000 0.488 289 V N 1.273 121.058 119.914 -0.216 0.000 2.740 289 V HA 0.418 4.542 4.120 0.008 0.000 0.303 289 V C 0.377 176.342 176.094 -0.215 0.000 1.054 289 V CA 0.671 62.814 62.300 -0.262 0.000 1.106 289 V CB 0.974 32.519 31.823 -0.463 0.000 0.957 289 V HN 0.630 nan 8.190 nan 0.000 0.486 290 T N 3.142 117.600 114.554 -0.161 0.000 2.804 290 T HA 0.494 4.849 4.350 0.008 0.000 0.290 290 T C -0.627 174.028 174.700 -0.076 0.000 1.099 290 T CA -0.872 61.164 62.100 -0.106 0.000 1.011 290 T CB 1.673 70.491 68.868 -0.083 0.000 1.291 290 T HN 0.644 nan 8.240 nan 0.000 0.523 291 K N 1.940 122.312 120.400 -0.046 0.000 2.679 291 K HA 0.425 4.749 4.320 0.008 0.000 0.188 291 K C -2.571 174.013 176.600 -0.028 0.000 1.055 291 K CA -1.682 54.592 56.287 -0.021 0.000 1.006 291 K CB 0.361 32.866 32.500 0.009 0.000 1.317 291 K HN 0.440 nan 8.250 nan 0.000 0.584 292 P HA 0.087 nan 4.420 nan 0.000 0.274 292 P C -0.793 176.488 177.300 -0.032 0.000 1.256 292 P CA -0.661 62.414 63.100 -0.042 0.000 0.795 292 P CB 0.922 32.587 31.700 -0.059 0.000 1.038 293 V N 2.866 122.776 119.914 -0.005 0.000 2.435 293 V HA 0.374 4.499 4.120 0.008 0.000 0.290 293 V C -1.927 174.193 176.094 0.043 0.000 1.030 293 V CA -1.633 60.676 62.300 0.016 0.000 0.881 293 V CB 1.307 33.147 31.823 0.029 0.000 0.983 293 V HN 0.666 nan 8.190 nan 0.000 0.445 294 P HA 0.221 nan 4.420 nan 0.000 0.279 294 P C -0.906 176.498 177.300 0.174 0.000 1.252 294 P CA -0.416 62.751 63.100 0.111 0.000 0.811 294 P CB 0.682 32.333 31.700 -0.083 0.000 1.035 295 H N 2.547 121.717 119.070 0.166 0.000 2.741 295 H HA 0.324 4.885 4.556 0.008 0.000 0.282 295 H C -0.606 174.825 175.328 0.172 0.000 1.122 295 H CA -0.459 55.665 56.048 0.128 0.000 1.293 295 H CB 0.098 29.925 29.762 0.108 0.000 1.415 295 H HN 0.281 nan 8.280 nan 0.000 0.472 296 L N 4.666 125.798 121.223 -0.151 0.000 2.309 296 L HA 0.375 4.720 4.340 0.008 0.000 0.282 296 L C 0.402 177.148 176.870 -0.208 0.000 1.036 296 L CA -0.902 53.879 54.840 -0.100 0.000 0.806 296 L CB 1.393 43.398 42.059 -0.090 0.000 1.220 296 L HN 0.360 nan 8.230 nan 0.000 0.429 297 R N 3.866 124.313 120.500 -0.089 0.000 2.272 297 R HA 0.560 4.905 4.340 0.008 0.000 0.323 297 R C -0.683 175.604 176.300 -0.021 0.000 1.002 297 R CA -0.387 55.667 56.100 -0.076 0.000 0.900 297 R CB 0.485 30.771 30.300 -0.024 0.000 1.151 297 R HN 0.552 nan 8.270 nan 0.000 0.507 298 L N 0.000 121.201 121.223 -0.037 0.000 2.949 298 L HA 0.000 4.345 4.340 0.008 0.000 0.249 298 L CA 0.000 54.841 54.840 0.002 0.000 0.813 298 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502