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 2h85_1_A DATA FIRST_RESID -1 DATA SEQUENCE HQSLENVAYN VVNKGHFDGH AGEAPVSIIN NAVYTKVDGI DVEIFENKTT DATA SEQUENCE LPVNVAFELW AKRNIKPVPE IKILNNLGVD IAANTVIWDY KREAPAHVST DATA SEQUENCE IGVCTMTDIA KKPTESACSS LTVLFDGRVE GQVDLFRNAR NGVLITEGSV DATA SEQUENCE KGLTPSKGPA QASVNGVTLI GESVKTQFNY FKKVDGIIQQ LPETYFTQSR DATA SEQUENCE DLEDFKPRSQ METDFLELAM DEFIQRYKLE GYAFEHIVYG DFSHGQLGGL DATA SEQUENCE HLMIGLAKRS QDSPLKLEDF IPMDSTVKNY FITDAQTGSS KCGCSVIDLL DATA SEQUENCE LGDFVEIIKS QDLSVISKVV KVTIDYAEIS FMLWCKDGHV ETFYPKL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.316 175.328 -0.020 0.000 0.993 -1 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 -1 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 0 Q N 1.915 121.761 119.800 0.078 0.000 2.288 0 Q HA 0.374 4.714 4.340 0.000 0.000 0.254 0 Q C -0.317 175.697 176.000 0.022 0.000 0.932 0 Q CA -0.349 55.455 55.803 0.002 0.000 0.902 0 Q CB 0.985 29.648 28.738 -0.125 0.000 1.203 0 Q HN 0.648 nan 8.270 nan 0.000 0.415 1 S N 4.104 119.828 115.700 0.040 0.000 2.617 1 S HA 0.280 4.750 4.470 0.000 0.000 0.283 1 S C 0.866 175.510 174.600 0.074 0.000 1.189 1 S CA -0.879 57.356 58.200 0.058 0.000 1.036 1 S CB 0.781 64.022 63.200 0.067 0.000 1.014 1 S HN 0.863 nan 8.310 nan 0.000 0.522 2 L N 0.852 122.133 121.223 0.098 0.000 2.017 2 L HA -0.092 4.248 4.340 0.000 0.000 0.208 2 L C 2.278 179.275 176.870 0.212 0.000 1.073 2 L CA 1.942 56.882 54.840 0.166 0.000 0.745 2 L CB -0.623 41.521 42.059 0.142 0.000 0.894 2 L HN 0.812 nan 8.230 nan 0.000 0.432 3 E N -0.187 120.107 120.200 0.158 0.000 2.150 3 E HA -0.224 4.126 4.350 0.000 0.000 0.193 3 E C 1.754 178.474 176.600 0.199 0.000 0.985 3 E CA 1.265 57.765 56.400 0.166 0.000 0.814 3 E CB -0.181 29.585 29.700 0.111 0.000 0.752 3 E HN 0.472 nan 8.360 nan 0.000 0.466 4 N N -0.468 118.337 118.700 0.176 0.000 2.250 4 N HA -0.102 4.638 4.740 0.000 0.000 0.181 4 N C 1.421 177.114 175.510 0.305 0.000 1.017 4 N CA 0.757 53.938 53.050 0.219 0.000 0.866 4 N CB 0.108 38.699 38.487 0.174 0.000 0.985 4 N HN -0.034 nan 8.380 nan 0.000 0.429 5 V N 0.767 120.817 119.914 0.226 0.000 2.287 5 V HA -0.224 3.896 4.120 0.000 0.000 0.248 5 V C 2.406 178.624 176.094 0.207 0.000 1.053 5 V CA 1.926 64.310 62.300 0.140 0.000 1.027 5 V CB -1.216 30.513 31.823 -0.156 0.000 0.646 5 V HN 0.481 nan 8.190 nan 0.000 0.447 6 A N -1.114 121.926 122.820 0.366 0.000 1.933 6 A HA -0.273 4.047 4.320 0.000 0.000 0.218 6 A C 2.153 179.914 177.584 0.294 0.000 1.175 6 A CA 2.067 54.361 52.037 0.428 0.000 0.628 6 A CB -0.796 18.425 19.000 0.368 0.000 0.814 6 A HN 0.661 nan 8.150 nan 0.000 0.444 7 Y N 1.286 121.679 120.300 0.155 0.000 2.097 7 Y HA -0.272 4.278 4.550 0.000 0.000 0.282 7 Y C 2.431 178.377 175.900 0.077 0.000 1.152 7 Y CA 2.258 60.418 58.100 0.101 0.000 1.136 7 Y CB -0.268 38.240 38.460 0.081 0.000 0.975 7 Y HN 0.373 nan 8.280 nan 0.000 0.498 8 N N -0.261 118.512 118.700 0.122 0.000 2.104 8 N HA -0.202 4.538 4.740 0.000 0.000 0.190 8 N C 1.840 177.312 175.510 -0.063 0.000 1.024 8 N CA 1.871 54.905 53.050 -0.026 0.000 0.853 8 N CB -0.337 38.132 38.487 -0.031 0.000 1.008 8 N HN 0.273 nan 8.380 nan 0.000 0.424 9 V N 1.769 121.699 119.914 0.026 0.000 2.295 9 V HA -0.181 3.939 4.120 0.000 0.000 0.246 9 V C 2.624 178.763 176.094 0.074 0.000 1.049 9 V CA 1.629 63.972 62.300 0.073 0.000 1.024 9 V CB -0.674 31.292 31.823 0.239 0.000 0.648 9 V HN 0.249 nan 8.190 nan 0.000 0.447 10 V N -1.113 118.835 119.914 0.055 0.000 2.626 10 V HA -0.142 3.978 4.120 0.000 0.000 0.252 10 V C 1.991 178.039 176.094 -0.077 0.000 1.067 10 V CA 2.176 64.486 62.300 0.017 0.000 1.081 10 V CB -0.860 30.978 31.823 0.026 0.000 0.686 10 V HN 0.531 nan 8.190 nan 0.000 0.468 11 N N 0.743 119.323 118.700 -0.201 0.000 2.278 11 N HA 0.029 4.769 4.740 0.000 0.000 0.181 11 N C 1.576 176.999 175.510 -0.145 0.000 1.023 11 N CA 1.234 54.135 53.050 -0.248 0.000 0.862 11 N CB -0.082 38.103 38.487 -0.503 0.000 1.003 11 N HN 0.456 nan 8.380 nan 0.000 0.431 12 K N -0.514 119.823 120.400 -0.106 0.000 2.373 12 K HA 0.250 4.570 4.320 0.000 0.000 0.200 12 K C 0.861 177.482 176.600 0.035 0.000 1.054 12 K CA 0.304 56.577 56.287 -0.024 0.000 1.065 12 K CB 1.119 33.625 32.500 0.011 0.000 0.886 12 K HN 0.251 nan 8.250 nan 0.000 0.546 13 G N 2.365 111.181 108.800 0.026 0.000 2.179 13 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 13 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 13 G C 0.051 174.950 174.900 -0.001 0.000 0.977 13 G CA 1.225 46.353 45.100 0.046 0.000 0.641 13 G HN 0.661 nan 8.290 nan 0.000 0.533 14 H N -2.987 115.968 119.070 -0.193 0.000 2.887 14 H HA 0.619 5.175 4.556 0.000 0.000 0.290 14 H C -1.104 174.128 175.328 -0.161 0.000 1.429 14 H CA -1.059 54.809 56.048 -0.300 0.000 1.137 14 H CB 0.453 30.000 29.762 -0.357 0.000 1.824 14 H HN 0.482 nan 8.280 nan 0.000 0.520 15 F N 1.968 121.466 119.950 -0.752 0.000 2.445 15 F HA 0.276 4.803 4.527 0.000 0.000 0.359 15 F C -0.249 175.116 175.800 -0.724 0.000 1.101 15 F CA -0.070 57.581 58.000 -0.582 0.000 1.177 15 F CB 0.863 39.615 39.000 -0.414 0.000 1.110 15 F HN 0.612 nan 8.300 nan 0.000 0.522 16 D N 3.737 123.479 120.400 -1.096 0.000 2.527 16 D HA 0.176 4.816 4.640 0.000 0.000 0.224 16 D C 1.396 177.088 176.300 -1.013 0.000 1.217 16 D CA 0.751 54.241 54.000 -0.850 0.000 0.819 16 D CB 0.677 41.154 40.800 -0.538 0.000 1.061 16 D HN 0.834 nan 8.370 nan 0.000 0.515 17 G N 1.437 109.336 108.800 -1.501 0.000 2.143 17 G HA2 -0.246 3.714 3.960 0.000 0.000 0.248 17 G HA3 -0.246 3.714 3.960 0.000 0.000 0.248 17 G C 0.166 174.733 174.900 -0.554 0.000 0.991 17 G CA -0.244 44.316 45.100 -0.900 0.000 0.689 17 G HN 0.373 nan 8.290 nan 0.000 0.522 18 H N 0.387 119.254 119.070 -0.339 0.000 2.629 18 H HA 0.552 5.108 4.556 0.000 0.000 0.357 18 H C 0.932 176.243 175.328 -0.028 0.000 1.121 18 H CA 0.541 56.533 56.048 -0.093 0.000 1.406 18 H CB 1.266 31.052 29.762 0.040 0.000 1.456 18 H HN 0.558 nan 8.280 nan 0.000 0.579 19 A N 1.652 124.521 122.820 0.080 0.000 2.304 19 A HA 0.598 4.918 4.320 0.000 0.000 0.271 19 A C 0.794 178.204 177.584 -0.290 0.000 1.091 19 A CA 0.471 52.481 52.037 -0.045 0.000 0.812 19 A CB 0.397 19.368 19.000 -0.048 0.000 1.056 19 A HN 0.960 nan 8.150 nan 0.000 0.489 20 G N -0.077 108.482 108.800 -0.402 0.000 2.347 20 G HA2 0.399 4.359 3.960 0.000 0.000 0.477 20 G HA3 0.399 4.359 3.960 0.000 0.000 0.477 20 G C -1.272 173.335 174.900 -0.487 0.000 1.349 20 G CA -0.514 44.084 45.100 -0.836 0.000 1.000 20 G HN 0.895 nan 8.290 nan 0.000 0.605 21 E N -1.037 118.949 120.200 -0.358 0.000 2.321 21 E HA 0.659 5.009 4.350 0.000 0.000 0.278 21 E C -0.142 176.549 176.600 0.150 0.000 0.902 21 E CA -0.230 56.171 56.400 0.001 0.000 0.758 21 E CB 2.137 31.834 29.700 -0.006 0.000 1.213 21 E HN 1.231 nan 8.360 nan 0.000 0.426 22 A N 3.332 126.292 122.820 0.233 0.000 2.350 22 A HA 0.788 5.108 4.320 0.000 0.000 0.324 22 A C -2.516 175.156 177.584 0.145 0.000 1.118 22 A CA -1.634 50.529 52.037 0.210 0.000 0.783 22 A CB 0.834 19.976 19.000 0.237 0.000 1.236 22 A HN 0.369 nan 8.150 nan 0.000 0.457 23 P HA 0.482 nan 4.420 nan 0.000 0.278 23 P C -0.784 176.569 177.300 0.088 0.000 1.238 23 P CA -0.133 63.019 63.100 0.086 0.000 0.794 23 P CB 1.482 33.223 31.700 0.069 0.000 0.955 24 V N 1.369 121.328 119.914 0.075 0.000 3.087 24 V HA 0.409 4.529 4.120 0.000 0.000 0.306 24 V C -0.513 175.616 176.094 0.059 0.000 1.187 24 V CA -0.421 61.920 62.300 0.069 0.000 0.999 24 V CB 2.603 34.462 31.823 0.060 0.000 1.049 24 V HN 0.563 nan 8.190 nan 0.000 0.431 25 S N 3.168 118.915 115.700 0.078 0.000 2.594 25 S HA 0.702 5.172 4.470 0.000 0.000 0.296 25 S C -0.935 173.729 174.600 0.106 0.000 1.124 25 S CA -0.305 57.939 58.200 0.072 0.000 1.011 25 S CB 1.255 64.486 63.200 0.051 0.000 1.016 25 S HN 0.452 nan 8.310 nan 0.000 0.485 26 I N 4.107 124.716 120.570 0.065 0.000 2.331 26 I HA 0.605 4.775 4.170 0.000 0.000 0.292 26 I C -0.206 175.952 176.117 0.068 0.000 0.998 26 I CA -0.060 61.285 61.300 0.074 0.000 1.267 26 I CB 1.009 39.035 38.000 0.043 0.000 1.386 26 I HN 0.580 nan 8.210 nan 0.000 0.476 27 I N 5.764 126.400 120.570 0.111 0.000 2.785 27 I HA 0.298 4.468 4.170 0.000 0.000 0.293 27 I C -0.887 175.295 176.117 0.109 0.000 1.446 27 I CA -0.330 61.007 61.300 0.061 0.000 1.028 27 I CB 1.489 39.468 38.000 -0.034 0.000 1.349 27 I HN 0.643 nan 8.210 nan 0.000 0.438 28 N N 4.455 123.188 118.700 0.056 0.000 2.725 28 N HA -0.232 4.508 4.740 0.000 0.000 0.249 28 N C 0.196 175.730 175.510 0.041 0.000 1.103 28 N CA 1.411 54.492 53.050 0.052 0.000 0.707 28 N CB -1.470 37.061 38.487 0.072 0.000 1.043 28 N HN 0.827 nan 8.380 nan 0.000 0.553 29 N N -1.851 116.871 118.700 0.036 0.000 2.747 29 N HA -0.218 4.522 4.740 0.000 0.000 0.249 29 N C -0.535 174.963 175.510 -0.020 0.000 1.107 29 N CA 1.309 54.369 53.050 0.016 0.000 0.707 29 N CB -1.093 37.391 38.487 -0.005 0.000 1.054 29 N HN 0.815 nan 8.380 nan 0.000 0.555 30 A N -1.524 121.304 122.820 0.013 0.000 2.566 30 A HA 0.797 5.117 4.320 0.000 0.000 0.292 30 A C -0.727 176.829 177.584 -0.047 0.000 1.112 30 A CA -0.377 51.609 52.037 -0.085 0.000 0.707 30 A CB 1.919 20.824 19.000 -0.159 0.000 1.302 30 A HN 0.195 nan 8.150 nan 0.000 0.409 31 V N 0.925 120.707 119.914 -0.221 0.000 2.448 31 V HA 0.492 4.612 4.120 0.000 0.000 0.295 31 V C -1.412 174.464 176.094 -0.364 0.000 1.025 31 V CA -0.259 61.887 62.300 -0.255 0.000 0.859 31 V CB 0.856 32.323 31.823 -0.592 0.000 0.988 31 V HN 0.733 nan 8.190 nan 0.000 0.431 32 Y N 1.817 122.062 120.300 -0.092 0.000 2.409 32 Y HA 0.592 5.142 4.550 0.000 0.000 0.343 32 Y C 0.546 176.431 175.900 -0.025 0.000 0.973 32 Y CA -0.426 57.647 58.100 -0.045 0.000 1.064 32 Y CB 2.334 40.775 38.460 -0.031 0.000 1.207 32 Y HN 0.573 nan 8.280 nan 0.000 0.452 33 T N 2.256 116.887 114.554 0.129 0.000 2.945 33 T HA 0.402 4.752 4.350 0.000 0.000 0.286 33 T C -0.904 173.863 174.700 0.111 0.000 1.025 33 T CA -0.815 61.351 62.100 0.109 0.000 1.039 33 T CB 0.759 69.685 68.868 0.098 0.000 1.068 33 T HN 0.481 nan 8.240 nan 0.000 0.497 34 K N 2.762 123.215 120.400 0.088 0.000 2.253 34 K HA 0.554 4.874 4.320 0.000 0.000 0.277 34 K C -1.365 175.273 176.600 0.063 0.000 1.053 34 K CA -0.461 55.868 56.287 0.070 0.000 0.892 34 K CB 0.577 33.110 32.500 0.054 0.000 1.102 34 K HN 0.350 nan 8.250 nan 0.000 0.469 35 V N 4.934 124.882 119.914 0.057 0.000 2.334 35 V HA 0.186 4.306 4.120 0.000 0.000 0.281 35 V C -0.567 175.549 176.094 0.037 0.000 1.016 35 V CA -0.843 61.485 62.300 0.047 0.000 0.832 35 V CB 1.333 33.184 31.823 0.047 0.000 0.999 35 V HN 0.953 nan 8.190 nan 0.000 0.439 36 D N 4.584 125.004 120.400 0.033 0.000 2.686 36 D HA -0.213 4.427 4.640 0.000 0.000 0.235 36 D C 1.364 177.677 176.300 0.023 0.000 1.160 36 D CA 1.635 55.651 54.000 0.026 0.000 0.645 36 D CB -0.977 39.836 40.800 0.023 0.000 1.039 36 D HN 1.386 nan 8.370 nan 0.000 0.423 37 G N -0.845 107.970 108.800 0.024 0.000 2.199 37 G HA2 -0.322 3.638 3.960 0.000 0.000 0.254 37 G HA3 -0.322 3.638 3.960 0.000 0.000 0.254 37 G C 0.380 175.290 174.900 0.016 0.000 0.982 37 G CA 0.482 45.592 45.100 0.018 0.000 0.632 37 G HN 0.755 nan 8.290 nan 0.000 0.529 38 I N -1.329 119.255 120.570 0.023 0.000 2.441 38 I HA 0.734 4.904 4.170 0.000 0.000 0.295 38 I C -0.789 175.354 176.117 0.044 0.000 0.994 38 I CA -1.721 59.593 61.300 0.023 0.000 1.144 38 I CB 1.540 39.554 38.000 0.023 0.000 1.314 38 I HN -0.129 nan 8.210 nan 0.000 0.445 39 D N 5.479 125.902 120.400 0.040 0.000 2.348 39 D HA 0.316 4.956 4.640 0.000 0.000 0.253 39 D C -0.354 176.059 176.300 0.188 0.000 1.161 39 D CA 0.091 54.148 54.000 0.095 0.000 0.876 39 D CB 2.004 42.793 40.800 -0.018 0.000 1.160 39 D HN 0.541 nan 8.370 nan 0.000 0.459 40 V N 1.416 121.464 119.914 0.223 0.000 2.656 40 V HA 0.267 4.387 4.120 0.000 0.000 0.307 40 V C -0.354 175.797 176.094 0.094 0.000 1.051 40 V CA -0.885 61.525 62.300 0.184 0.000 0.893 40 V CB 2.087 33.965 31.823 0.093 0.000 0.999 40 V HN 0.469 nan 8.190 nan 0.000 0.426 41 E N 4.329 124.488 120.200 -0.068 0.000 2.324 41 E HA 0.275 4.625 4.350 0.000 0.000 0.271 41 E C 0.675 177.138 176.600 -0.228 0.000 1.028 41 E CA 0.278 56.386 56.400 -0.486 0.000 0.890 41 E CB 0.971 30.365 29.700 -0.511 0.000 1.004 41 E HN 0.830 nan 8.360 nan 0.000 0.431 42 I N 1.830 122.269 120.570 -0.218 0.000 4.240 42 I HA 0.403 4.573 4.170 0.000 0.000 0.331 42 I C -0.477 175.654 176.117 0.024 0.000 1.381 42 I CA -0.397 60.892 61.300 -0.020 0.000 1.136 42 I CB 0.604 38.664 38.000 0.101 0.000 1.137 42 I HN 0.251 nan 8.210 nan 0.000 0.411 43 F N 1.892 121.625 119.950 -0.362 0.000 2.639 43 F HA 0.490 5.017 4.527 0.000 0.000 0.320 43 F C -1.544 174.030 175.800 -0.377 0.000 1.128 43 F CA -0.617 57.132 58.000 -0.419 0.000 1.037 43 F CB 1.525 40.327 39.000 -0.331 0.000 1.288 43 F HN 0.034 nan 8.300 nan 0.000 0.463 44 E N 4.926 124.442 120.200 -1.139 0.000 2.199 44 E HA 0.243 4.593 4.350 0.000 0.000 0.265 44 E C -1.389 174.481 176.600 -1.217 0.000 0.882 44 E CA -0.759 55.110 56.400 -0.885 0.000 0.759 44 E CB 1.393 30.794 29.700 -0.498 0.000 1.148 44 E HN 0.763 nan 8.360 nan 0.000 0.412 45 N N 4.296 122.544 118.700 -0.753 0.000 2.437 45 N HA 0.057 4.797 4.740 0.000 0.000 0.243 45 N C 0.027 175.414 175.510 -0.204 0.000 1.041 45 N CA -0.369 52.430 53.050 -0.419 0.000 0.940 45 N CB 0.393 38.865 38.487 -0.025 0.000 1.133 45 N HN 0.269 nan 8.380 nan 0.000 0.506 46 K N 1.754 122.065 120.400 -0.150 0.000 2.410 46 K HA 0.057 4.377 4.320 0.000 0.000 0.200 46 K C 0.724 177.309 176.600 -0.025 0.000 1.023 46 K CA 0.017 56.258 56.287 -0.076 0.000 1.149 46 K CB 0.104 32.561 32.500 -0.071 0.000 0.859 46 K HN 0.611 nan 8.250 nan 0.000 0.514 47 T N -1.766 112.803 114.554 0.025 0.000 2.923 47 T HA 0.175 4.525 4.350 0.000 0.000 0.281 47 T C 1.249 175.968 174.700 0.032 0.000 0.995 47 T CA -0.417 61.703 62.100 0.032 0.000 0.985 47 T CB 1.516 70.445 68.868 0.103 0.000 1.114 47 T HN 0.103 nan 8.240 nan 0.000 0.548 48 T N -0.708 113.859 114.554 0.022 0.000 3.107 48 T HA 0.310 4.660 4.350 0.000 0.000 0.249 48 T C 0.673 175.398 174.700 0.041 0.000 1.096 48 T CA -0.291 61.822 62.100 0.023 0.000 1.012 48 T CB -0.635 68.239 68.868 0.009 0.000 0.977 48 T HN 0.475 nan 8.240 nan 0.000 0.527 49 L N 1.373 122.636 121.223 0.067 0.000 2.439 49 L HA 0.473 4.813 4.340 0.000 0.000 0.259 49 L C -2.211 174.716 176.870 0.096 0.000 1.129 49 L CA -2.905 51.984 54.840 0.082 0.000 0.803 49 L CB 0.364 42.487 42.059 0.107 0.000 1.161 49 L HN -0.088 nan 8.230 nan 0.000 0.462 50 P HA -0.067 nan 4.420 nan 0.000 0.266 50 P C 0.738 178.120 177.300 0.135 0.000 1.195 50 P CA 0.025 63.179 63.100 0.089 0.000 0.768 50 P CB 0.730 32.471 31.700 0.068 0.000 0.838 51 V N 3.440 123.439 119.914 0.142 0.000 2.317 51 V HA -0.313 3.807 4.120 0.000 0.000 0.251 51 V C 1.945 178.178 176.094 0.232 0.000 1.065 51 V CA 2.738 65.166 62.300 0.214 0.000 1.049 51 V CB -0.927 30.986 31.823 0.150 0.000 0.651 51 V HN 0.694 nan 8.190 nan 0.000 0.450 52 N N -0.208 118.584 118.700 0.153 0.000 2.270 52 N HA -0.105 4.635 4.740 0.000 0.000 0.181 52 N C 1.679 177.281 175.510 0.153 0.000 1.016 52 N CA 1.920 55.066 53.050 0.160 0.000 0.870 52 N CB -0.581 37.972 38.487 0.111 0.000 0.979 52 N HN 0.449 nan 8.380 nan 0.000 0.431 53 V N 1.678 121.664 119.914 0.120 0.000 2.323 53 V HA -0.082 4.038 4.120 0.000 0.000 0.244 53 V C 2.916 179.078 176.094 0.114 0.000 1.041 53 V CA 1.689 64.043 62.300 0.089 0.000 1.025 53 V CB -1.136 30.734 31.823 0.078 0.000 0.656 53 V HN 0.466 nan 8.190 nan 0.000 0.451 54 A N -0.151 122.785 122.820 0.192 0.000 1.908 54 A HA -0.280 4.040 4.320 0.000 0.000 0.218 54 A C 2.130 179.776 177.584 0.104 0.000 1.181 54 A CA 2.221 54.437 52.037 0.298 0.000 0.627 54 A CB -0.774 18.514 19.000 0.480 0.000 0.818 54 A HN 0.514 nan 8.150 nan 0.000 0.445 55 F N 0.807 120.535 119.950 -0.369 0.000 2.095 55 F HA -0.164 4.363 4.527 0.000 0.000 0.298 55 F C 2.188 177.781 175.800 -0.345 0.000 1.104 55 F CA 2.092 59.559 58.000 -0.887 0.000 1.232 55 F CB -0.592 38.062 39.000 -0.577 0.000 0.987 55 F HN 0.480 nan 8.300 nan 0.000 0.475 56 E N 0.237 120.270 120.200 -0.278 0.000 2.051 56 E HA -0.209 4.141 4.350 0.000 0.000 0.192 56 E C 2.359 178.785 176.600 -0.289 0.000 0.991 56 E CA 1.664 57.846 56.400 -0.363 0.000 0.799 56 E CB -0.333 29.236 29.700 -0.218 0.000 0.748 56 E HN 0.523 nan 8.360 nan 0.000 0.449 57 L N -0.250 120.912 121.223 -0.101 0.000 2.017 57 L HA -0.172 4.168 4.340 0.000 0.000 0.208 57 L C 2.476 179.307 176.870 -0.064 0.000 1.073 57 L CA 1.495 56.340 54.840 0.008 0.000 0.745 57 L CB -0.716 41.465 42.059 0.203 0.000 0.894 57 L HN 0.414 nan 8.230 nan 0.000 0.432 58 W N 1.240 122.304 121.300 -0.392 0.000 2.335 58 W HA -0.269 4.391 4.660 0.000 0.000 0.311 58 W C 2.545 178.697 176.519 -0.612 0.000 1.213 58 W CA 1.902 58.694 57.345 -0.923 0.000 1.274 58 W CB -0.301 28.598 29.460 -0.936 0.000 1.148 58 W HN 0.110 nan 8.180 nan 0.000 0.498 59 A N 0.343 122.744 122.820 -0.699 0.000 1.978 59 A HA -0.203 4.117 4.320 0.000 0.000 0.220 59 A C 1.849 179.164 177.584 -0.449 0.000 1.170 59 A CA 1.912 53.491 52.037 -0.764 0.000 0.636 59 A CB -0.648 17.967 19.000 -0.642 0.000 0.810 59 A HN 0.439 nan 8.150 nan 0.000 0.448 60 K N -0.621 119.577 120.400 -0.337 0.000 2.437 60 K HA 0.133 4.453 4.320 0.000 0.000 0.198 60 K C 0.303 176.845 176.600 -0.096 0.000 1.024 60 K CA -0.417 55.775 56.287 -0.159 0.000 1.148 60 K CB 0.171 32.570 32.500 -0.168 0.000 0.860 60 K HN 0.340 nan 8.250 nan 0.000 0.515 61 R N 2.393 122.767 120.500 -0.210 0.000 2.478 61 R HA -0.145 4.195 4.340 0.000 0.000 0.277 61 R C 0.075 176.378 176.300 0.004 0.000 0.913 61 R CA 0.301 56.322 56.100 -0.131 0.000 1.125 61 R CB 0.060 30.143 30.300 -0.362 0.000 0.863 61 R HN 0.148 nan 8.270 nan 0.000 0.426 62 N N 3.941 122.686 118.700 0.076 0.000 2.452 62 N HA -0.017 4.723 4.740 0.000 0.000 0.266 62 N C 0.689 176.244 175.510 0.075 0.000 1.175 62 N CA 0.091 53.187 53.050 0.076 0.000 0.945 62 N CB 0.582 39.121 38.487 0.087 0.000 1.063 62 N HN 0.599 nan 8.380 nan 0.000 0.472 63 I N -0.218 120.359 120.570 0.012 0.000 4.018 63 I HA 0.273 4.443 4.170 0.000 0.000 0.337 63 I C 0.410 176.522 176.117 -0.008 0.000 1.327 63 I CA -0.463 60.819 61.300 -0.029 0.000 1.100 63 I CB 0.136 38.016 38.000 -0.199 0.000 1.025 63 I HN 0.097 nan 8.210 nan 0.000 0.396 64 K N 2.333 122.746 120.400 0.022 0.000 2.187 64 K HA 0.301 4.622 4.320 0.000 0.000 0.247 64 K C -2.282 174.366 176.600 0.080 0.000 1.019 64 K CA -1.547 54.766 56.287 0.042 0.000 0.893 64 K CB -0.259 32.268 32.500 0.045 0.000 1.025 64 K HN -0.055 nan 8.250 nan 0.000 0.500 65 P HA -0.032 nan 4.420 nan 0.000 0.267 65 P C -1.049 176.416 177.300 0.276 0.000 1.205 65 P CA -0.110 63.099 63.100 0.182 0.000 0.765 65 P CB 0.558 32.373 31.700 0.193 0.000 0.828 66 V N 1.172 121.235 119.914 0.249 0.000 3.007 66 V HA 0.689 4.809 4.120 0.000 0.000 0.311 66 V C -2.829 173.440 176.094 0.292 0.000 1.120 66 V CA -3.377 59.045 62.300 0.202 0.000 0.980 66 V CB 1.713 33.612 31.823 0.126 0.000 1.033 66 V HN 0.192 nan 8.190 nan 0.000 0.429 67 P HA 0.148 nan 4.420 nan 0.000 0.266 67 P C -0.219 177.210 177.300 0.215 0.000 1.193 67 P CA 0.233 63.525 63.100 0.319 0.000 0.770 67 P CB 0.268 32.161 31.700 0.322 0.000 0.836 68 E N 1.339 121.647 120.200 0.179 0.000 2.398 68 E HA 0.012 4.362 4.350 0.000 0.000 0.263 68 E C 1.236 177.913 176.600 0.127 0.000 1.046 68 E CA -0.127 56.352 56.400 0.131 0.000 0.908 68 E CB 0.358 30.116 29.700 0.096 0.000 0.963 68 E HN 0.398 nan 8.360 nan 0.000 0.431 69 I N 2.810 123.438 120.570 0.097 0.000 2.361 69 I HA -0.314 3.856 4.170 0.000 0.000 0.251 69 I C 2.461 178.621 176.117 0.071 0.000 1.133 69 I CA 1.253 62.595 61.300 0.070 0.000 1.413 69 I CB -0.298 37.711 38.000 0.016 0.000 1.073 69 I HN 0.539 nan 8.210 nan 0.000 0.424 70 K N 1.053 121.495 120.400 0.070 0.000 2.103 70 K HA -0.191 4.129 4.320 0.000 0.000 0.207 70 K C 1.977 178.637 176.600 0.100 0.000 1.048 70 K CA 1.402 57.731 56.287 0.069 0.000 0.930 70 K CB -0.375 32.161 32.500 0.061 0.000 0.716 70 K HN 0.199 nan 8.250 nan 0.000 0.444 71 I N 2.141 122.785 120.570 0.124 0.000 2.179 71 I HA -0.210 3.960 4.170 0.000 0.000 0.242 71 I C 2.560 178.766 176.117 0.147 0.000 1.088 71 I CA 1.211 62.604 61.300 0.154 0.000 1.357 71 I CB -1.010 37.082 38.000 0.154 0.000 1.051 71 I HN 0.192 nan 8.210 nan 0.000 0.409 72 L N 0.537 121.855 121.223 0.157 0.000 2.046 72 L HA -0.228 4.112 4.340 0.000 0.000 0.208 72 L C 2.356 179.308 176.870 0.136 0.000 1.077 72 L CA 1.253 56.191 54.840 0.164 0.000 0.747 72 L CB -0.829 41.350 42.059 0.200 0.000 0.896 72 L HN 0.283 nan 8.230 nan 0.000 0.432 73 N N 0.355 119.123 118.700 0.115 0.000 2.084 73 N HA -0.168 4.572 4.740 0.000 0.000 0.190 73 N C 1.614 177.174 175.510 0.083 0.000 1.030 73 N CA 1.305 54.409 53.050 0.090 0.000 0.849 73 N CB -0.631 37.892 38.487 0.059 0.000 1.012 73 N HN 0.324 nan 8.380 nan 0.000 0.423 74 N N 0.675 119.431 118.700 0.094 0.000 2.223 74 N HA -0.078 4.662 4.740 0.000 0.000 0.185 74 N C 1.279 176.845 175.510 0.093 0.000 1.016 74 N CA 0.445 53.556 53.050 0.101 0.000 0.863 74 N CB -0.295 38.277 38.487 0.142 0.000 0.983 74 N HN 0.136 nan 8.380 nan 0.000 0.429 75 L N -0.236 121.034 121.223 0.078 0.000 2.554 75 L HA 0.185 4.525 4.340 0.000 0.000 0.226 75 L C 1.301 178.202 176.870 0.052 0.000 1.137 75 L CA 0.642 55.503 54.840 0.035 0.000 0.863 75 L CB -1.195 40.861 42.059 -0.004 0.000 0.985 75 L HN 0.350 nan 8.230 nan 0.000 0.451 76 G N -0.709 108.130 108.800 0.064 0.000 2.137 76 G HA2 -0.242 3.718 3.960 0.000 0.000 0.237 76 G HA3 -0.242 3.718 3.960 0.000 0.000 0.237 76 G C 0.351 175.283 174.900 0.054 0.000 1.002 76 G CA 0.201 45.336 45.100 0.058 0.000 0.702 76 G HN 0.118 nan 8.290 nan 0.000 0.515 77 V N 1.141 121.095 119.914 0.066 0.000 2.493 77 V HA 0.128 4.248 4.120 0.000 0.000 0.292 77 V C 1.253 177.349 176.094 0.003 0.000 1.016 77 V CA 0.861 63.174 62.300 0.022 0.000 1.097 77 V CB 1.062 32.912 31.823 0.045 0.000 0.947 77 V HN 0.359 nan 8.190 nan 0.000 0.479 78 D N 3.624 123.972 120.400 -0.086 0.000 2.301 78 D HA 0.287 4.927 4.640 0.000 0.000 0.206 78 D C 0.372 176.514 176.300 -0.264 0.000 0.979 78 D CA 0.868 54.825 54.000 -0.071 0.000 0.874 78 D CB 1.249 42.022 40.800 -0.045 0.000 0.968 78 D HN 0.493 nan 8.370 nan 0.000 0.510 79 I N -0.610 119.643 120.570 -0.529 0.000 2.897 79 I HA 0.414 4.584 4.170 0.000 0.000 0.299 79 I C -1.979 173.824 176.117 -0.523 0.000 1.527 79 I CA -0.762 60.216 61.300 -0.536 0.000 0.979 79 I CB 1.999 39.865 38.000 -0.223 0.000 1.360 79 I HN -0.160 nan 8.210 nan 0.000 0.495 80 A N 4.034 126.634 122.820 -0.367 0.000 2.337 80 A HA 0.898 5.218 4.320 0.000 0.000 0.331 80 A C -0.594 176.854 177.584 -0.228 0.000 1.137 80 A CA -0.318 51.562 52.037 -0.262 0.000 0.807 80 A CB 1.472 20.410 19.000 -0.104 0.000 1.250 80 A HN 0.931 nan 8.150 nan 0.000 0.468 81 A N 1.787 124.438 122.820 -0.281 0.000 2.343 81 A HA 0.514 4.834 4.320 0.000 0.000 0.305 81 A C 0.365 177.895 177.584 -0.090 0.000 1.308 81 A CA -0.227 51.680 52.037 -0.217 0.000 0.949 81 A CB -1.121 17.696 19.000 -0.306 0.000 1.148 81 A HN 1.267 nan 8.150 nan 0.000 0.545 82 N N -0.006 118.661 118.700 -0.055 0.000 2.735 82 N HA -0.151 4.589 4.740 0.000 0.000 0.248 82 N C -0.147 175.356 175.510 -0.011 0.000 1.083 82 N CA 1.744 54.781 53.050 -0.022 0.000 0.703 82 N CB -1.211 37.273 38.487 -0.004 0.000 1.005 82 N HN 0.853 nan 8.380 nan 0.000 0.550 83 T N -1.954 112.594 114.554 -0.011 0.000 2.769 83 T HA 0.628 4.978 4.350 0.000 0.000 0.306 83 T C -1.649 173.075 174.700 0.040 0.000 1.400 83 T CA -0.556 61.553 62.100 0.014 0.000 1.007 83 T CB 1.449 70.326 68.868 0.015 0.000 1.392 83 T HN -0.114 nan 8.240 nan 0.000 0.500 84 V N 3.755 123.712 119.914 0.070 0.000 2.409 84 V HA 0.516 4.636 4.120 0.000 0.000 0.291 84 V C -0.362 175.834 176.094 0.170 0.000 1.020 84 V CA -0.912 61.464 62.300 0.127 0.000 0.848 84 V CB 1.456 33.357 31.823 0.130 0.000 0.990 84 V HN 0.682 nan 8.190 nan 0.000 0.430 85 I N 4.415 125.103 120.570 0.197 0.000 2.312 85 I HA 0.186 4.356 4.170 0.000 0.000 0.291 85 I C -0.006 176.217 176.117 0.177 0.000 1.031 85 I CA -0.322 61.091 61.300 0.187 0.000 1.293 85 I CB 0.770 38.878 38.000 0.179 0.000 1.403 85 I HN 0.716 nan 8.210 nan 0.000 0.484 86 W N 6.707 128.008 121.300 0.003 0.000 2.338 86 W HA 0.163 4.823 4.660 0.000 0.000 0.307 86 W C -0.183 176.292 176.519 -0.075 0.000 1.167 86 W CA -0.375 56.916 57.345 -0.090 0.000 1.208 86 W CB 1.351 30.668 29.460 -0.238 0.000 1.228 86 W HN 0.476 nan 8.180 nan 0.000 0.499 87 D N 5.006 125.060 120.400 -0.576 0.000 2.339 87 D HA -0.001 4.639 4.640 0.000 0.000 0.241 87 D C 0.314 176.378 176.300 -0.394 0.000 1.183 87 D CA -0.016 53.772 54.000 -0.352 0.000 0.859 87 D CB 0.555 41.144 40.800 -0.352 0.000 1.067 87 D HN 0.363 nan 8.370 nan 0.000 0.484 88 Y N 2.885 123.190 120.300 0.009 0.000 2.475 88 Y HA -0.054 4.496 4.550 0.000 0.000 0.289 88 Y C 2.243 178.186 175.900 0.073 0.000 1.121 88 Y CA 0.481 58.681 58.100 0.166 0.000 1.257 88 Y CB 0.182 38.785 38.460 0.238 0.000 1.026 88 Y HN 0.321 nan 8.280 nan 0.000 0.555 89 K N 1.041 121.529 120.400 0.146 0.000 1.984 89 K HA -0.090 4.230 4.320 0.000 0.000 0.209 89 K C 1.862 178.468 176.600 0.011 0.000 1.046 89 K CA 1.593 57.925 56.287 0.074 0.000 0.934 89 K CB -0.100 32.425 32.500 0.041 0.000 0.717 89 K HN 0.078 nan 8.250 nan 0.000 0.438 90 R N 0.617 121.075 120.500 -0.069 0.000 2.236 90 R HA 0.059 4.399 4.340 0.000 0.000 0.208 90 R C -0.235 175.974 176.300 -0.150 0.000 1.036 90 R CA 0.734 56.766 56.100 -0.114 0.000 1.001 90 R CB -0.073 30.130 30.300 -0.161 0.000 0.896 90 R HN 0.345 nan 8.270 nan 0.000 0.464 91 E N -0.482 119.601 120.200 -0.195 0.000 2.271 91 E HA -0.216 4.134 4.350 0.000 0.000 0.223 91 E C -0.914 175.442 176.600 -0.405 0.000 1.223 91 E CA 0.319 56.642 56.400 -0.128 0.000 0.704 91 E CB -1.096 28.664 29.700 0.099 0.000 1.194 91 E HN 0.497 nan 8.360 nan 0.000 0.375 92 A N 0.003 122.166 122.820 -1.094 0.000 2.610 92 A HA 0.715 5.035 4.320 0.000 0.000 0.291 92 A C -2.828 173.983 177.584 -1.289 0.000 1.086 92 A CA -1.389 50.025 52.037 -1.039 0.000 0.677 92 A CB 1.448 20.203 19.000 -0.408 0.000 1.278 92 A HN -0.050 nan 8.150 nan 0.000 0.414 93 P HA 0.261 nan 4.420 nan 0.000 0.268 93 P C 0.757 177.855 177.300 -0.337 0.000 1.205 93 P CA 0.708 63.609 63.100 -0.331 0.000 0.771 93 P CB 0.925 32.611 31.700 -0.025 0.000 0.858 94 A N 2.861 125.470 122.820 -0.351 0.000 2.067 94 A HA -0.094 4.226 4.320 0.000 0.000 0.219 94 A C 0.475 177.674 177.584 -0.641 0.000 1.158 94 A CA 1.325 53.054 52.037 -0.513 0.000 0.661 94 A CB -1.023 17.599 19.000 -0.630 0.000 0.801 94 A HN 0.716 nan 8.150 nan 0.000 0.452 95 H N -3.822 115.229 119.070 -0.032 0.000 2.797 95 H HA 0.476 5.032 4.556 0.000 0.000 0.372 95 H C 0.878 176.198 175.328 -0.013 0.000 1.168 95 H CA -0.721 55.316 56.048 -0.018 0.000 1.163 95 H CB 1.969 31.724 29.762 -0.011 0.000 1.778 95 H HN -0.157 nan 8.280 nan 0.000 0.551 96 V N 0.381 120.367 119.914 0.119 0.000 2.283 96 V HA -0.093 4.027 4.120 0.000 0.000 0.243 96 V C 0.645 176.776 176.094 0.062 0.000 1.039 96 V CA 1.506 63.843 62.300 0.062 0.000 1.016 96 V CB -0.066 31.784 31.823 0.046 0.000 0.650 96 V HN 0.624 nan 8.190 nan 0.000 0.449 97 S N -1.601 114.136 115.700 0.062 0.000 2.767 97 S HA 0.610 5.080 4.470 0.000 0.000 0.300 97 S C -0.178 174.445 174.600 0.039 0.000 1.123 97 S CA -0.278 57.946 58.200 0.040 0.000 0.992 97 S CB 2.112 65.324 63.200 0.019 0.000 1.138 97 S HN 0.422 nan 8.310 nan 0.000 0.550 98 T N 0.458 115.023 114.554 0.018 0.000 2.864 98 T HA 0.681 5.031 4.350 0.000 0.000 0.299 98 T C -1.715 172.977 174.700 -0.014 0.000 1.166 98 T CA -0.504 61.601 62.100 0.008 0.000 1.007 98 T CB 0.645 69.527 68.868 0.023 0.000 1.219 98 T HN 0.452 nan 8.240 nan 0.000 0.506 99 I N 2.119 122.674 120.570 -0.026 0.000 2.468 99 I HA 0.461 4.631 4.170 0.000 0.000 0.284 99 I C 0.808 176.911 176.117 -0.023 0.000 1.038 99 I CA -0.468 60.813 61.300 -0.031 0.000 1.083 99 I CB 1.663 39.630 38.000 -0.055 0.000 1.223 99 I HN 0.970 nan 8.210 nan 0.000 0.443 100 G N 3.968 112.758 108.800 -0.016 0.000 2.295 100 G HA2 -0.182 3.778 3.960 0.000 0.000 0.287 100 G HA3 -0.182 3.778 3.960 0.000 0.000 0.287 100 G C 0.194 175.081 174.900 -0.022 0.000 1.055 100 G CA 0.558 45.649 45.100 -0.015 0.000 0.922 100 G HN 0.494 nan 8.290 nan 0.000 0.503 101 V N -1.708 118.190 119.914 -0.027 0.000 3.141 101 V HA 0.411 4.531 4.120 0.000 0.000 0.225 101 V C 1.083 177.135 176.094 -0.069 0.000 1.352 101 V CA 1.299 63.573 62.300 -0.044 0.000 1.316 101 V CB 1.336 33.142 31.823 -0.028 0.000 1.126 101 V HN 1.172 nan 8.190 nan 0.000 0.493 102 C N 0.095 119.370 119.300 -0.041 0.000 2.871 102 C HA 0.451 4.911 4.460 0.000 0.000 0.378 102 C C 1.753 176.745 174.990 0.003 0.000 1.052 102 C CA 0.277 59.272 59.018 -0.038 0.000 1.250 102 C CB 0.906 28.619 27.740 -0.044 0.000 1.689 102 C HN 0.647 nan 8.230 nan 0.000 0.506 103 T N 3.238 117.814 114.554 0.036 0.000 3.035 103 T HA -0.050 4.300 4.350 0.000 0.000 0.268 103 T C 1.428 176.158 174.700 0.050 0.000 1.109 103 T CA 1.190 63.336 62.100 0.077 0.000 1.119 103 T CB -0.180 68.822 68.868 0.223 0.000 0.900 103 T HN 0.707 nan 8.240 nan 0.000 0.503 104 M N 1.847 121.464 119.600 0.028 0.000 2.506 104 M HA 0.126 4.606 4.480 0.000 0.000 0.260 104 M C 2.089 178.403 176.300 0.023 0.000 1.104 104 M CA 1.368 56.680 55.300 0.019 0.000 1.112 104 M CB -0.730 31.879 32.600 0.014 0.000 1.401 104 M HN 0.657 nan 8.290 nan 0.000 0.473 105 T N -4.823 109.745 114.554 0.024 0.000 2.986 105 T HA 0.155 4.505 4.350 0.000 0.000 0.264 105 T C 0.359 175.071 174.700 0.020 0.000 0.964 105 T CA -0.438 61.678 62.100 0.026 0.000 0.895 105 T CB 0.382 69.271 68.868 0.035 0.000 1.163 105 T HN -0.039 nan 8.240 nan 0.000 0.517 106 D N 2.323 122.733 120.400 0.017 0.000 2.493 106 D HA 0.191 4.831 4.640 0.000 0.000 0.240 106 D C 1.154 177.460 176.300 0.011 0.000 1.142 106 D CA -0.094 53.912 54.000 0.010 0.000 0.872 106 D CB 1.098 41.904 40.800 0.010 0.000 1.173 106 D HN 0.511 nan 8.370 nan 0.000 0.467 107 I N -0.143 120.430 120.570 0.005 0.000 3.956 107 I HA 0.501 4.671 4.170 0.000 0.000 0.333 107 I C 0.412 176.531 176.117 0.003 0.000 1.302 107 I CA -0.152 61.151 61.300 0.005 0.000 1.122 107 I CB 0.255 38.256 38.000 0.002 0.000 1.013 107 I HN 0.234 nan 8.210 nan 0.000 0.405 108 A N 0.322 123.142 122.820 0.000 0.000 2.544 108 A HA 0.606 4.926 4.320 0.000 0.000 0.291 108 A C -0.076 177.506 177.584 -0.002 0.000 1.055 108 A CA -0.652 51.385 52.037 0.000 0.000 0.651 108 A CB 0.749 19.749 19.000 -0.000 0.000 1.296 108 A HN 0.032 nan 8.150 nan 0.000 0.431 109 K N -0.272 120.127 120.400 -0.001 0.000 2.313 109 K HA 0.202 4.522 4.320 0.000 0.000 0.197 109 K C 0.022 176.623 176.600 0.002 0.000 1.061 109 K CA 0.827 57.112 56.287 -0.004 0.000 0.980 109 K CB 0.320 32.816 32.500 -0.007 0.000 0.888 109 K HN 0.515 nan 8.250 nan 0.000 0.502 110 K N 0.237 120.643 120.400 0.010 0.000 2.375 110 K HA 0.217 4.537 4.320 0.000 0.000 0.249 110 K C -2.392 174.230 176.600 0.036 0.000 0.942 110 K CA -2.132 54.170 56.287 0.025 0.000 0.806 110 K CB 1.973 34.489 32.500 0.028 0.000 1.227 110 K HN -0.305 nan 8.250 nan 0.000 0.430 111 P HA -0.109 nan 4.420 nan 0.000 0.230 111 P C 0.716 178.087 177.300 0.119 0.000 1.158 111 P CA 0.896 64.053 63.100 0.094 0.000 0.769 111 P CB 0.000 31.814 31.700 0.191 0.000 0.807 112 T N -4.139 110.469 114.554 0.091 0.000 3.118 112 T HA 0.027 4.377 4.350 0.000 0.000 0.260 112 T C 0.653 175.373 174.700 0.034 0.000 1.139 112 T CA 0.158 62.293 62.100 0.058 0.000 1.085 112 T CB -0.619 68.270 68.868 0.034 0.000 0.934 112 T HN 0.172 nan 8.240 nan 0.000 0.518 113 E N 1.284 121.503 120.200 0.030 0.000 2.374 113 E HA 0.295 4.645 4.350 0.000 0.000 0.260 113 E C 0.841 177.451 176.600 0.016 0.000 1.101 113 E CA -0.357 56.054 56.400 0.018 0.000 0.907 113 E CB 0.786 30.494 29.700 0.013 0.000 1.014 113 E HN 0.148 nan 8.360 nan 0.000 0.427 114 S N 1.261 116.967 115.700 0.010 0.000 2.383 114 S HA -0.240 4.230 4.470 0.000 0.000 0.229 114 S C 1.909 176.514 174.600 0.008 0.000 1.030 114 S CA 1.202 59.407 58.200 0.008 0.000 1.002 114 S CB -0.237 62.965 63.200 0.005 0.000 0.829 114 S HN 0.660 nan 8.310 nan 0.000 0.467 115 A N 0.406 123.230 122.820 0.007 0.000 1.978 115 A HA -0.172 4.148 4.320 0.000 0.000 0.220 115 A C 2.199 179.785 177.584 0.004 0.000 1.170 115 A CA 1.578 53.618 52.037 0.005 0.000 0.636 115 A CB -1.100 17.903 19.000 0.004 0.000 0.810 115 A HN 0.653 nan 8.150 nan 0.000 0.448 116 C N -1.385 117.919 119.300 0.007 0.000 2.594 116 C HA 0.133 4.593 4.460 0.000 0.000 0.265 116 C C 2.986 177.987 174.990 0.018 0.000 1.351 116 C CA 0.501 59.523 59.018 0.007 0.000 1.744 116 C CB -1.231 26.519 27.740 0.016 0.000 1.890 116 C HN 0.657 nan 8.230 nan 0.000 0.551 117 S N 1.918 117.629 115.700 0.017 0.000 2.374 117 S HA -0.158 4.312 4.470 0.000 0.000 0.227 117 S C 1.997 176.607 174.600 0.016 0.000 1.037 117 S CA 2.188 60.398 58.200 0.018 0.000 1.024 117 S CB -0.181 63.025 63.200 0.009 0.000 0.861 117 S HN 0.791 nan 8.310 nan 0.000 0.456 118 S N 0.035 115.742 115.700 0.012 0.000 2.597 118 S HA 0.399 4.869 4.470 0.000 0.000 0.224 118 S C 0.202 174.809 174.600 0.011 0.000 0.955 118 S CA -0.538 57.669 58.200 0.011 0.000 0.933 118 S CB -0.250 62.955 63.200 0.009 0.000 0.788 118 S HN 0.353 nan 8.310 nan 0.000 0.488 119 L N 1.588 122.815 121.223 0.008 0.000 2.334 119 L HA 0.457 4.797 4.340 0.000 0.000 0.275 119 L C -0.190 176.683 176.870 0.004 0.000 1.036 119 L CA -0.702 54.136 54.840 -0.003 0.000 0.807 119 L CB 1.528 43.572 42.059 -0.024 0.000 1.231 119 L HN 0.008 nan 8.230 nan 0.000 0.438 120 T N 2.216 116.769 114.554 -0.001 0.000 2.739 120 T HA 0.274 4.624 4.350 0.000 0.000 0.298 120 T C 0.068 174.738 174.700 -0.049 0.000 0.929 120 T CA -0.318 61.793 62.100 0.018 0.000 1.014 120 T CB 0.528 69.417 68.868 0.036 0.000 0.914 120 T HN 0.175 nan 8.240 nan 0.000 0.509 121 V N 5.224 125.101 119.914 -0.062 0.000 2.509 121 V HA 0.295 4.415 4.120 0.000 0.000 0.284 121 V C 0.505 176.394 176.094 -0.342 0.000 1.047 121 V CA -0.932 61.189 62.300 -0.299 0.000 0.952 121 V CB 1.517 33.029 31.823 -0.519 0.000 0.988 121 V HN 0.733 nan 8.190 nan 0.000 0.469 122 L N 5.487 126.487 121.223 -0.373 0.000 2.313 122 L HA 0.442 4.782 4.340 0.000 0.000 0.282 122 L C -1.009 175.612 176.870 -0.414 0.000 1.092 122 L CA 0.099 54.788 54.840 -0.252 0.000 0.831 122 L CB 0.306 42.263 42.059 -0.169 0.000 1.159 122 L HN 0.512 nan 8.230 nan 0.000 0.442 123 F N 2.965 122.895 119.950 -0.033 0.000 2.492 123 F HA 0.321 4.848 4.527 0.000 0.000 0.327 123 F C 0.171 175.889 175.800 -0.138 0.000 1.079 123 F CA -0.679 57.290 58.000 -0.052 0.000 0.967 123 F CB 1.546 40.553 39.000 0.011 0.000 1.169 123 F HN 0.360 nan 8.300 nan 0.000 0.472 124 D N 1.303 121.738 120.400 0.058 0.000 2.462 124 D HA 0.244 4.884 4.640 0.000 0.000 0.245 124 D C 0.972 177.243 176.300 -0.048 0.000 1.122 124 D CA -0.374 53.582 54.000 -0.073 0.000 0.864 124 D CB 1.645 42.390 40.800 -0.090 0.000 1.098 124 D HN 0.669 nan 8.370 nan 0.000 0.541 125 G N 3.077 111.824 108.800 -0.089 0.000 2.498 125 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 125 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 125 G C 1.281 176.158 174.900 -0.038 0.000 1.119 125 G CA 0.279 45.340 45.100 -0.066 0.000 0.766 125 G HN 0.470 nan 8.290 nan 0.000 0.552 126 R N -0.482 119.994 120.500 -0.041 0.000 2.323 126 R HA 0.169 4.509 4.340 0.000 0.000 0.198 126 R C 0.577 176.872 176.300 -0.008 0.000 0.988 126 R CA 0.150 56.242 56.100 -0.014 0.000 1.041 126 R CB 0.183 30.479 30.300 -0.006 0.000 0.926 126 R HN 0.339 nan 8.270 nan 0.000 0.476 127 V N -0.028 119.881 119.914 -0.008 0.000 2.513 127 V HA 0.260 4.380 4.120 0.000 0.000 0.299 127 V C -0.410 175.688 176.094 0.007 0.000 1.035 127 V CA -1.235 61.067 62.300 0.003 0.000 0.889 127 V CB 1.775 33.603 31.823 0.008 0.000 0.988 127 V HN 0.140 nan 8.190 nan 0.000 0.440 128 E N 4.649 124.852 120.200 0.004 0.000 2.652 128 E HA 0.340 4.690 4.350 0.000 0.000 0.255 128 E C 1.267 177.871 176.600 0.007 0.000 0.952 128 E CA 1.626 58.027 56.400 0.002 0.000 0.947 128 E CB -0.005 29.695 29.700 0.000 0.000 0.912 128 E HN 1.917 nan 8.360 nan 0.000 0.489 129 G N 3.627 112.427 108.800 -0.001 0.000 2.241 129 G HA2 -0.370 3.590 3.960 0.000 0.000 0.244 129 G HA3 -0.370 3.590 3.960 0.000 0.000 0.244 129 G C 0.947 175.847 174.900 0.000 0.000 0.998 129 G CA 0.491 45.589 45.100 -0.002 0.000 0.621 129 G HN 0.593 nan 8.290 nan 0.000 0.519 130 Q N -0.151 119.663 119.800 0.023 0.000 2.311 130 Q HA 0.190 4.530 4.340 0.000 0.000 0.203 130 Q C 2.724 178.702 176.000 -0.036 0.000 0.954 130 Q CA 1.218 57.063 55.803 0.069 0.000 0.885 130 Q CB 0.077 28.916 28.738 0.168 0.000 0.963 130 Q HN 0.526 nan 8.270 nan 0.000 0.471 131 V N 1.145 121.023 119.914 -0.060 0.000 2.343 131 V HA -0.260 3.860 4.120 0.000 0.000 0.247 131 V C 1.705 177.744 176.094 -0.091 0.000 1.051 131 V CA 2.182 64.423 62.300 -0.100 0.000 1.036 131 V CB -0.424 31.332 31.823 -0.111 0.000 0.654 131 V HN 0.348 nan 8.190 nan 0.000 0.451 132 D N -0.318 120.027 120.400 -0.091 0.000 2.178 132 D HA -0.114 4.526 4.640 0.000 0.000 0.202 132 D C 2.047 178.252 176.300 -0.159 0.000 0.974 132 D CA 0.998 54.938 54.000 -0.100 0.000 0.841 132 D CB -0.085 40.673 40.800 -0.070 0.000 0.953 132 D HN 0.372 nan 8.370 nan 0.000 0.478 133 L N -0.503 120.600 121.223 -0.201 0.000 2.046 133 L HA -0.097 4.243 4.340 0.000 0.000 0.208 133 L C 2.174 178.646 176.870 -0.665 0.000 1.077 133 L CA 0.753 55.408 54.840 -0.309 0.000 0.747 133 L CB -0.557 41.409 42.059 -0.155 0.000 0.896 133 L HN 0.124 nan 8.230 nan 0.000 0.432 134 F N 1.064 120.344 119.950 -1.117 0.000 2.126 134 F HA -0.219 4.308 4.527 0.000 0.000 0.299 134 F C 2.687 178.215 175.800 -0.452 0.000 1.096 134 F CA 1.483 58.871 58.000 -1.021 0.000 1.255 134 F CB -0.224 38.362 39.000 -0.689 0.000 0.997 134 F HN -0.143 nan 8.300 nan 0.000 0.479 135 R N 0.087 120.398 120.500 -0.316 0.000 2.127 135 R HA -0.162 4.178 4.340 0.000 0.000 0.238 135 R C 1.295 177.408 176.300 -0.312 0.000 1.134 135 R CA 1.473 57.394 56.100 -0.298 0.000 0.975 135 R CB -0.423 29.790 30.300 -0.145 0.000 0.865 135 R HN 0.391 nan 8.270 nan 0.000 0.447 136 N N -0.270 118.260 118.700 -0.284 0.000 2.254 136 N HA 0.084 4.824 4.740 0.000 0.000 0.190 136 N C -0.084 175.307 175.510 -0.198 0.000 1.107 136 N CA 0.163 53.091 53.050 -0.203 0.000 0.869 136 N CB 0.669 39.075 38.487 -0.136 0.000 0.983 136 N HN 0.082 nan 8.380 nan 0.000 0.487 137 A N 1.026 123.679 122.820 -0.279 0.000 2.386 137 A HA 0.248 4.568 4.320 0.000 0.000 0.248 137 A C 1.367 178.862 177.584 -0.147 0.000 1.082 137 A CA -0.247 51.701 52.037 -0.148 0.000 0.789 137 A CB 0.995 19.959 19.000 -0.059 0.000 1.025 137 A HN -0.037 nan 8.150 nan 0.000 0.490 138 R N 0.626 121.093 120.500 -0.054 0.000 2.055 138 R HA 0.035 4.375 4.340 0.000 0.000 0.226 138 R C -0.241 176.039 176.300 -0.034 0.000 1.135 138 R CA 1.093 57.164 56.100 -0.048 0.000 0.959 138 R CB -0.308 29.982 30.300 -0.016 0.000 0.854 138 R HN 0.815 nan 8.270 nan 0.000 0.431 139 N N -0.097 118.617 118.700 0.024 0.000 2.296 139 N HA 0.474 5.214 4.740 0.000 0.000 0.294 139 N C -0.474 175.132 175.510 0.159 0.000 1.033 139 N CA -0.071 53.016 53.050 0.062 0.000 0.839 139 N CB 2.595 41.114 38.487 0.052 0.000 1.395 139 N HN 0.216 nan 8.380 nan 0.000 0.479 140 G N -0.228 108.711 108.800 0.231 0.000 2.451 140 G HA2 0.426 4.386 3.960 0.000 0.000 0.292 140 G HA3 0.426 4.386 3.960 0.000 0.000 0.292 140 G C -1.931 173.284 174.900 0.524 0.000 1.427 140 G CA -0.370 44.988 45.100 0.429 0.000 0.792 140 G HN 0.281 nan 8.290 nan 0.000 0.498 141 V N 0.385 120.575 119.914 0.460 0.000 2.638 141 V HA 0.704 4.824 4.120 0.000 0.000 0.306 141 V C -0.798 175.376 176.094 0.133 0.000 1.052 141 V CA -0.718 61.758 62.300 0.293 0.000 0.885 141 V CB 1.558 33.483 31.823 0.170 0.000 0.999 141 V HN 0.886 nan 8.190 nan 0.000 0.424 142 L N 6.985 128.072 121.223 -0.227 0.000 2.346 142 L HA 0.826 5.166 4.340 0.000 0.000 0.276 142 L C -0.630 176.111 176.870 -0.215 0.000 1.006 142 L CA -0.119 54.483 54.840 -0.397 0.000 0.817 142 L CB 1.672 43.017 42.059 -1.190 0.000 1.272 142 L HN 0.689 nan 8.230 nan 0.000 0.421 143 I N 1.429 121.837 120.570 -0.270 0.000 2.569 143 I HA 0.928 5.098 4.170 0.000 0.000 0.296 143 I C -0.447 175.531 176.117 -0.232 0.000 1.028 143 I CA -0.234 60.822 61.300 -0.406 0.000 1.082 143 I CB 2.144 39.687 38.000 -0.761 0.000 1.264 143 I HN 0.727 nan 8.210 nan 0.000 0.429 144 T N -0.152 114.364 114.554 -0.064 0.000 2.816 144 T HA 0.456 4.806 4.350 0.000 0.000 0.299 144 T C 0.205 175.011 174.700 0.176 0.000 1.230 144 T CA -0.683 61.450 62.100 0.054 0.000 1.007 144 T CB 2.116 71.061 68.868 0.127 0.000 1.289 144 T HN 0.722 nan 8.240 nan 0.000 0.508 145 E N 0.142 120.436 120.200 0.158 0.000 2.190 145 E HA 0.266 4.616 4.350 0.000 0.000 0.191 145 E C 1.151 177.815 176.600 0.106 0.000 0.978 145 E CA 0.448 56.944 56.400 0.159 0.000 0.839 145 E CB 0.150 29.923 29.700 0.121 0.000 0.787 145 E HN 0.776 nan 8.360 nan 0.000 0.473 146 G N 0.241 109.102 108.800 0.102 0.000 3.247 146 G HA2 0.321 4.281 3.960 0.000 0.000 0.199 146 G HA3 0.321 4.281 3.960 0.000 0.000 0.199 146 G C -0.481 174.502 174.900 0.138 0.000 1.172 146 G CA -0.496 44.660 45.100 0.094 0.000 0.844 146 G HN 0.002 nan 8.290 nan 0.000 0.619 147 S N -1.415 114.354 115.700 0.115 0.000 2.614 147 S HA 0.530 5.000 4.470 0.000 0.000 0.265 147 S C -0.351 174.304 174.600 0.093 0.000 1.303 147 S CA -0.232 58.056 58.200 0.146 0.000 1.000 147 S CB 1.490 64.747 63.200 0.096 0.000 0.935 147 S HN 0.470 nan 8.310 nan 0.000 0.551 148 V N 2.253 122.206 119.914 0.065 0.000 2.531 148 V HA 0.355 4.475 4.120 0.000 0.000 0.301 148 V C 0.097 176.154 176.094 -0.062 0.000 1.034 148 V CA -0.911 61.320 62.300 -0.115 0.000 0.865 148 V CB 1.815 33.344 31.823 -0.490 0.000 0.995 148 V HN 0.731 nan 8.190 nan 0.000 0.424 149 K N 2.397 122.766 120.400 -0.052 0.000 2.401 149 K HA 0.368 4.688 4.320 0.000 0.000 0.278 149 K C 1.202 177.786 176.600 -0.026 0.000 1.018 149 K CA 1.164 57.438 56.287 -0.021 0.000 0.981 149 K CB 0.554 33.041 32.500 -0.021 0.000 0.933 149 K HN 1.187 nan 8.250 nan 0.000 0.477 150 G N 2.947 111.749 108.800 0.004 0.000 2.159 150 G HA2 -0.241 3.719 3.960 0.000 0.000 0.256 150 G HA3 -0.241 3.719 3.960 0.000 0.000 0.256 150 G C -0.174 174.746 174.900 0.032 0.000 0.977 150 G CA 0.164 45.271 45.100 0.011 0.000 0.652 150 G HN 0.494 nan 8.290 nan 0.000 0.531 151 L N 0.773 122.028 121.223 0.053 0.000 2.408 151 L HA 0.499 4.839 4.340 0.000 0.000 0.268 151 L C 0.056 177.093 176.870 0.278 0.000 0.986 151 L CA -0.921 54.002 54.840 0.139 0.000 0.820 151 L CB 2.301 44.369 42.059 0.015 0.000 1.303 151 L HN 0.070 nan 8.230 nan 0.000 0.411 152 T N 3.312 118.035 114.554 0.282 0.000 2.794 152 T HA 0.301 4.651 4.350 0.000 0.000 0.296 152 T C -2.295 172.563 174.700 0.263 0.000 0.949 152 T CA -0.922 61.319 62.100 0.234 0.000 1.101 152 T CB 0.705 69.658 68.868 0.141 0.000 0.905 152 T HN 0.338 nan 8.240 nan 0.000 0.516 153 P HA 0.333 nan 4.420 nan 0.000 0.281 153 P C -0.799 176.397 177.300 -0.173 0.000 1.249 153 P CA -0.644 62.310 63.100 -0.244 0.000 0.810 153 P CB 1.139 32.808 31.700 -0.052 0.000 1.008 154 S N 1.158 116.706 115.700 -0.253 0.000 2.433 154 S HA 0.279 4.749 4.470 0.000 0.000 0.310 154 S C -0.133 174.539 174.600 0.120 0.000 1.097 154 S CA -0.802 57.410 58.200 0.020 0.000 1.103 154 S CB 0.090 63.375 63.200 0.141 0.000 0.992 154 S HN 0.398 nan 8.310 nan 0.000 0.469 155 K N 4.176 124.664 120.400 0.146 0.000 2.349 155 K HA 0.433 4.753 4.320 0.000 0.000 0.288 155 K C 0.810 177.580 176.600 0.283 0.000 1.058 155 K CA -0.223 56.164 56.287 0.167 0.000 0.953 155 K CB 0.114 32.680 32.500 0.109 0.000 0.997 155 K HN 0.728 nan 8.250 nan 0.000 0.477 156 G N 4.287 113.246 108.800 0.265 0.000 2.553 156 G HA2 0.264 4.224 3.960 0.000 0.000 0.278 156 G HA3 0.264 4.224 3.960 0.000 0.000 0.278 156 G C -2.370 172.221 174.900 -0.514 0.000 1.349 156 G CA -1.208 43.937 45.100 0.075 0.000 1.037 156 G HN 0.557 nan 8.290 nan 0.000 0.508 157 P HA 0.199 nan 4.420 nan 0.000 0.272 157 P C 0.474 177.562 177.300 -0.353 0.000 1.230 157 P CA 0.304 62.852 63.100 -0.919 0.000 0.788 157 P CB 1.260 32.465 31.700 -0.825 0.000 0.949 158 A N 1.940 124.630 122.820 -0.217 0.000 2.014 158 A HA -0.120 4.200 4.320 0.000 0.000 0.218 158 A C 0.908 178.393 177.584 -0.164 0.000 1.163 158 A CA 1.227 53.172 52.037 -0.153 0.000 0.652 158 A CB -0.800 18.147 19.000 -0.087 0.000 0.808 158 A HN 0.673 nan 8.150 nan 0.000 0.449 159 Q N -0.867 118.848 119.800 -0.141 0.000 2.260 159 Q HA 0.724 5.064 4.340 0.000 0.000 0.242 159 Q C -0.227 175.717 176.000 -0.094 0.000 0.932 159 Q CA 0.325 56.064 55.803 -0.105 0.000 0.891 159 Q CB 1.274 29.974 28.738 -0.064 0.000 1.222 159 Q HN 0.412 nan 8.270 nan 0.000 0.453 160 A N 0.667 123.450 122.820 -0.061 0.000 2.504 160 A HA 0.826 5.146 4.320 0.000 0.000 0.285 160 A C -1.096 176.513 177.584 0.042 0.000 1.261 160 A CA -0.725 51.333 52.037 0.035 0.000 0.741 160 A CB 1.754 20.791 19.000 0.061 0.000 1.327 160 A HN 0.541 nan 8.150 nan 0.000 0.441 161 S N -0.584 115.170 115.700 0.089 0.000 2.454 161 S HA 0.620 5.090 4.470 0.000 0.000 0.306 161 S C -1.263 173.360 174.600 0.039 0.000 1.100 161 S CA -0.409 57.819 58.200 0.047 0.000 1.087 161 S CB 0.827 64.072 63.200 0.074 0.000 1.019 161 S HN 1.058 nan 8.310 nan 0.000 0.480 162 V N 6.139 126.038 119.914 -0.026 0.000 2.376 162 V HA 0.445 4.565 4.120 0.000 0.000 0.287 162 V C -0.273 175.751 176.094 -0.117 0.000 1.015 162 V CA -1.018 61.261 62.300 -0.034 0.000 0.834 162 V CB 1.004 32.809 31.823 -0.029 0.000 1.001 162 V HN 1.035 nan 8.190 nan 0.000 0.428 163 N N 3.975 122.605 118.700 -0.117 0.000 2.716 163 N HA -0.233 4.507 4.740 0.000 0.000 0.250 163 N C 1.248 176.264 175.510 -0.823 0.000 1.033 163 N CA 1.442 54.346 53.050 -0.243 0.000 0.727 163 N CB -1.007 37.413 38.487 -0.111 0.000 0.950 163 N HN 1.574 nan 8.380 nan 0.000 0.541 164 G N -2.753 105.395 108.800 -1.087 0.000 2.184 164 G HA2 -0.323 3.637 3.960 0.000 0.000 0.264 164 G HA3 -0.323 3.637 3.960 0.000 0.000 0.264 164 G C -0.014 174.669 174.900 -0.362 0.000 0.975 164 G CA 0.356 44.822 45.100 -1.057 0.000 0.642 164 G HN 0.497 nan 8.290 nan 0.000 0.536 165 V N 1.957 121.727 119.914 -0.240 0.000 2.347 165 V HA 0.631 4.751 4.120 0.000 0.000 0.280 165 V C 0.792 176.842 176.094 -0.074 0.000 1.021 165 V CA 0.114 62.343 62.300 -0.118 0.000 0.847 165 V CB 1.406 33.174 31.823 -0.092 0.000 0.990 165 V HN 0.696 nan 8.190 nan 0.000 0.444 166 T N 6.766 121.293 114.554 -0.046 0.000 2.743 166 T HA 0.710 5.060 4.350 0.000 0.000 0.293 166 T C -0.640 174.038 174.700 -0.036 0.000 0.945 166 T CA -0.404 61.680 62.100 -0.027 0.000 1.030 166 T CB 0.548 69.414 68.868 -0.004 0.000 0.912 166 T HN 0.624 nan 8.240 nan 0.000 0.483 167 L N 1.932 123.131 121.223 -0.041 0.000 2.630 167 L HA 0.668 5.008 4.340 0.000 0.000 0.258 167 L C -1.368 175.464 176.870 -0.063 0.000 1.072 167 L CA -1.423 53.387 54.840 -0.051 0.000 0.885 167 L CB 1.494 43.525 42.059 -0.047 0.000 1.502 167 L HN 0.611 nan 8.230 nan 0.000 0.406 168 I N 1.630 122.160 120.570 -0.066 0.000 2.306 168 I HA 0.422 4.592 4.170 0.000 0.000 0.288 168 I C 1.009 177.083 176.117 -0.070 0.000 1.036 168 I CA -0.294 60.960 61.300 -0.077 0.000 1.221 168 I CB 1.499 39.458 38.000 -0.069 0.000 1.385 168 I HN 0.831 nan 8.210 nan 0.000 0.472 169 G N 4.491 113.240 108.800 -0.084 0.000 2.398 169 G HA2 0.151 4.111 3.960 0.000 0.000 0.246 169 G HA3 0.151 4.111 3.960 0.000 0.000 0.246 169 G C 0.342 175.208 174.900 -0.056 0.000 1.289 169 G CA -0.157 44.902 45.100 -0.069 0.000 0.869 169 G HN 0.802 nan 8.290 nan 0.000 0.543 170 E N 0.804 120.979 120.200 -0.041 0.000 2.367 170 E HA 0.011 4.361 4.350 0.000 0.000 0.204 170 E C 1.763 178.348 176.600 -0.026 0.000 0.840 170 E CA 0.240 56.620 56.400 -0.032 0.000 1.051 170 E CB 0.638 30.322 29.700 -0.026 0.000 1.051 170 E HN 0.425 nan 8.360 nan 0.000 0.509 171 S N 0.512 116.197 115.700 -0.024 0.000 2.557 171 S HA 0.227 4.697 4.470 0.000 0.000 0.223 171 S C -0.061 174.530 174.600 -0.016 0.000 0.969 171 S CA -0.144 58.045 58.200 -0.017 0.000 0.927 171 S CB 1.202 64.393 63.200 -0.015 0.000 0.806 171 S HN -0.041 nan 8.310 nan 0.000 0.489 172 V N 1.231 121.131 119.914 -0.023 0.000 3.077 172 V HA 0.363 4.483 4.120 0.000 0.000 0.299 172 V C -1.811 174.258 176.094 -0.041 0.000 1.276 172 V CA -0.971 61.318 62.300 -0.019 0.000 0.993 172 V CB 2.446 34.261 31.823 -0.012 0.000 1.076 172 V HN 0.055 nan 8.190 nan 0.000 0.434 173 K N 1.992 122.369 120.400 -0.039 0.000 2.248 173 K HA 0.479 4.799 4.320 0.000 0.000 0.281 173 K C 0.607 177.069 176.600 -0.230 0.000 1.054 173 K CA 0.344 56.570 56.287 -0.102 0.000 0.903 173 K CB 1.375 33.841 32.500 -0.056 0.000 1.077 173 K HN 0.881 nan 8.250 nan 0.000 0.474 174 T N -0.812 113.530 114.554 -0.353 0.000 3.010 174 T HA 0.011 4.361 4.350 0.000 0.000 0.257 174 T C 0.479 174.655 174.700 -0.875 0.000 1.020 174 T CA -0.238 61.524 62.100 -0.563 0.000 0.938 174 T CB 0.191 68.896 68.868 -0.271 0.000 1.049 174 T HN 0.464 nan 8.240 nan 0.000 0.522 175 Q N 0.941 120.352 119.800 -0.648 0.000 2.421 175 Q HA 0.519 4.859 4.340 0.000 0.000 0.242 175 Q C -1.368 174.373 176.000 -0.432 0.000 1.024 175 Q CA -0.838 54.688 55.803 -0.463 0.000 0.891 175 Q CB 0.064 28.670 28.738 -0.220 0.000 1.222 175 Q HN 0.461 nan 8.270 nan 0.000 0.483 176 F N 1.569 121.509 119.950 -0.016 0.000 2.377 176 F HA 0.395 4.922 4.527 0.000 0.000 0.328 176 F C 0.782 176.545 175.800 -0.061 0.000 1.094 176 F CA -1.086 56.854 58.000 -0.100 0.000 1.093 176 F CB 0.864 39.687 39.000 -0.294 0.000 1.214 176 F HN 0.439 nan 8.300 nan 0.000 0.518 177 N N 1.036 119.790 118.700 0.091 0.000 2.499 177 N HA 0.218 4.958 4.740 0.000 0.000 0.281 177 N C -1.332 174.010 175.510 -0.279 0.000 1.098 177 N CA -0.287 52.734 53.050 -0.050 0.000 0.979 177 N CB 0.895 39.350 38.487 -0.054 0.000 1.121 177 N HN 0.437 nan 8.380 nan 0.000 0.466 178 Y N 1.162 121.234 120.300 -0.381 0.000 2.446 178 Y HA 0.533 5.083 4.550 0.000 0.000 0.338 178 Y C -0.403 175.042 175.900 -0.759 0.000 1.055 178 Y CA -0.528 57.352 58.100 -0.368 0.000 1.101 178 Y CB 1.174 39.506 38.460 -0.214 0.000 1.221 178 Y HN 0.329 nan 8.280 nan 0.000 0.460 179 F N 1.083 121.034 119.950 0.001 0.000 2.601 179 F HA 0.590 5.117 4.527 0.000 0.000 0.309 179 F C -0.605 175.240 175.800 0.074 0.000 1.089 179 F CA -1.229 56.772 58.000 0.001 0.000 0.940 179 F CB 2.320 41.230 39.000 -0.150 0.000 1.273 179 F HN 0.169 nan 8.300 nan 0.000 0.450 180 K N 1.901 122.555 120.400 0.425 0.000 2.498 180 K HA 0.595 4.915 4.320 0.000 0.000 0.254 180 K C -1.825 174.995 176.600 0.367 0.000 0.933 180 K CA -0.815 55.704 56.287 0.387 0.000 0.806 180 K CB 2.296 34.898 32.500 0.169 0.000 1.301 180 K HN 0.724 nan 8.250 nan 0.000 0.432 181 K N 2.450 123.021 120.400 0.285 0.000 2.397 181 K HA 0.497 4.817 4.320 0.000 0.000 0.253 181 K C -1.601 175.031 176.600 0.055 0.000 0.932 181 K CA -0.849 55.478 56.287 0.067 0.000 0.795 181 K CB 2.221 34.602 32.500 -0.197 0.000 1.159 181 K HN 0.280 nan 8.250 nan 0.000 0.424 182 V N 3.214 123.146 119.914 0.030 0.000 2.588 182 V HA 0.163 4.283 4.120 0.000 0.000 0.304 182 V C -0.455 175.641 176.094 0.003 0.000 1.042 182 V CA -0.797 61.518 62.300 0.026 0.000 0.877 182 V CB 1.722 33.566 31.823 0.035 0.000 0.996 182 V HN 0.934 nan 8.190 nan 0.000 0.425 183 D N 4.131 124.530 120.400 -0.001 0.000 2.692 183 D HA -0.214 4.426 4.640 0.000 0.000 0.233 183 D C 1.338 177.622 176.300 -0.026 0.000 1.172 183 D CA 1.653 55.647 54.000 -0.010 0.000 0.636 183 D CB -0.789 40.009 40.800 -0.002 0.000 1.028 183 D HN 1.462 nan 8.370 nan 0.000 0.419 184 G N -0.833 107.938 108.800 -0.049 0.000 2.179 184 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 184 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 184 G C 0.391 175.246 174.900 -0.074 0.000 0.977 184 G CA 0.376 45.431 45.100 -0.076 0.000 0.641 184 G HN 0.534 nan 8.290 nan 0.000 0.533 185 I N 2.061 122.603 120.570 -0.046 0.000 2.378 185 I HA 0.373 4.543 4.170 0.000 0.000 0.291 185 I C 0.599 176.713 176.117 -0.005 0.000 0.992 185 I CA -1.259 60.027 61.300 -0.024 0.000 1.154 185 I CB 1.417 39.414 38.000 -0.005 0.000 1.315 185 I HN -0.119 nan 8.210 nan 0.000 0.448 186 I N 6.118 126.692 120.570 0.007 0.000 2.683 186 I HA -0.006 4.164 4.170 0.000 0.000 0.286 186 I C 0.511 176.677 176.117 0.082 0.000 1.175 186 I CA 0.156 61.496 61.300 0.067 0.000 1.429 186 I CB 0.169 38.224 38.000 0.092 0.000 1.371 186 I HN 0.533 nan 8.210 nan 0.000 0.569 187 Q N 5.470 125.335 119.800 0.110 0.000 2.227 187 Q HA 0.253 4.593 4.340 0.000 0.000 0.245 187 Q C -0.183 175.876 176.000 0.099 0.000 0.926 187 Q CA -0.470 55.387 55.803 0.090 0.000 0.895 187 Q CB 1.407 30.195 28.738 0.084 0.000 1.230 187 Q HN 0.499 nan 8.270 nan 0.000 0.450 188 Q N 2.204 122.050 119.800 0.076 0.000 2.360 188 Q HA 0.329 4.669 4.340 0.000 0.000 0.254 188 Q C -0.907 175.134 176.000 0.070 0.000 0.975 188 Q CA -0.279 55.569 55.803 0.074 0.000 0.912 188 Q CB 0.447 29.220 28.738 0.059 0.000 1.212 188 Q HN 0.527 nan 8.270 nan 0.000 0.452 189 L N 6.531 127.799 121.223 0.074 0.000 2.397 189 L HA 0.369 4.709 4.340 0.000 0.000 0.271 189 L C -1.637 175.301 176.870 0.114 0.000 1.148 189 L CA -1.716 53.178 54.840 0.090 0.000 0.825 189 L CB 0.336 42.436 42.059 0.068 0.000 1.117 189 L HN 0.618 nan 8.230 nan 0.000 0.456 190 P HA 0.102 nan 4.420 nan 0.000 0.274 190 P C -0.901 176.409 177.300 0.017 0.000 1.246 190 P CA -0.542 62.596 63.100 0.063 0.000 0.795 190 P CB 0.561 32.293 31.700 0.054 0.000 1.006 191 E N 0.434 120.597 120.200 -0.060 0.000 2.360 191 E HA 0.247 4.597 4.350 0.000 0.000 0.269 191 E C -0.240 176.187 176.600 -0.289 0.000 1.022 191 E CA 0.332 56.633 56.400 -0.165 0.000 0.887 191 E CB 0.343 29.944 29.700 -0.166 0.000 0.990 191 E HN 0.440 nan 8.360 nan 0.000 0.426 192 T N 1.469 115.725 114.554 -0.497 0.000 2.909 192 T HA 0.349 4.699 4.350 0.000 0.000 0.299 192 T C -0.676 173.490 174.700 -0.890 0.000 1.073 192 T CA -0.782 60.904 62.100 -0.690 0.000 0.999 192 T CB 0.488 68.687 68.868 -1.115 0.000 1.098 192 T HN 0.235 nan 8.240 nan 0.000 0.477 193 Y N 0.507 120.499 120.300 -0.512 0.000 2.298 193 Y HA 0.612 5.162 4.550 0.000 0.000 0.329 193 Y C -0.054 175.450 175.900 -0.661 0.000 1.293 193 Y CA -0.707 57.134 58.100 -0.431 0.000 1.388 193 Y CB 0.745 39.102 38.460 -0.171 0.000 1.309 193 Y HN 0.545 nan 8.280 nan 0.000 0.544 194 F N -0.188 119.810 119.950 0.081 0.000 2.540 194 F HA 0.334 4.861 4.527 0.000 0.000 0.317 194 F C 0.202 176.027 175.800 0.042 0.000 1.104 194 F CA -1.221 56.780 58.000 0.003 0.000 0.913 194 F CB 1.809 40.781 39.000 -0.048 0.000 1.170 194 F HN 0.439 nan 8.300 nan 0.000 0.450 195 T N -0.992 113.706 114.554 0.240 0.000 2.802 195 T HA 0.087 4.438 4.350 0.000 0.000 0.305 195 T C 0.391 175.165 174.700 0.122 0.000 1.053 195 T CA -0.351 61.838 62.100 0.149 0.000 1.058 195 T CB 1.343 70.278 68.868 0.111 0.000 0.988 195 T HN 0.589 nan 8.240 nan 0.000 0.539 196 Q N -0.294 119.555 119.800 0.081 0.000 2.281 196 Q HA 0.271 4.611 4.340 0.000 0.000 0.215 196 Q C 0.729 176.736 176.000 0.011 0.000 0.867 196 Q CA 0.460 56.286 55.803 0.040 0.000 0.940 196 Q CB -0.167 28.586 28.738 0.025 0.000 1.111 196 Q HN 0.930 nan 8.270 nan 0.000 0.513 197 S N 0.385 116.108 115.700 0.038 0.000 3.581 197 S HA -0.239 4.231 4.470 0.000 0.000 0.354 197 S C -0.192 174.418 174.600 0.016 0.000 1.059 197 S CA 0.758 58.978 58.200 0.033 0.000 1.060 197 S CB -1.205 62.008 63.200 0.022 0.000 0.908 197 S HN 0.380 nan 8.310 nan 0.000 0.475 198 R N 1.077 121.591 120.500 0.024 0.000 2.486 198 R HA 0.438 4.778 4.340 0.000 0.000 0.286 198 R C -0.265 176.104 176.300 0.115 0.000 0.999 198 R CA -0.823 55.281 56.100 0.007 0.000 0.993 198 R CB 0.673 30.873 30.300 -0.166 0.000 1.084 198 R HN 0.190 nan 8.270 nan 0.000 0.487 199 D N 1.674 122.132 120.400 0.097 0.000 2.253 199 D HA 0.005 4.645 4.640 0.000 0.000 0.249 199 D C 1.041 177.436 176.300 0.158 0.000 1.049 199 D CA -0.356 53.707 54.000 0.104 0.000 0.929 199 D CB 1.677 42.513 40.800 0.060 0.000 1.176 199 D HN 0.181 nan 8.370 nan 0.000 0.437 200 L N 2.449 123.718 121.223 0.078 0.000 2.042 200 L HA -0.194 4.146 4.340 0.000 0.000 0.210 200 L C 1.739 178.645 176.870 0.061 0.000 1.076 200 L CA 1.967 56.830 54.840 0.037 0.000 0.749 200 L CB -0.504 41.519 42.059 -0.059 0.000 0.893 200 L HN 0.431 nan 8.230 nan 0.000 0.432 201 E N -0.577 119.649 120.200 0.044 0.000 2.204 201 E HA -0.150 4.200 4.350 0.000 0.000 0.194 201 E C 0.286 176.918 176.600 0.053 0.000 0.989 201 E CA 1.178 57.599 56.400 0.035 0.000 0.824 201 E CB -0.107 29.605 29.700 0.021 0.000 0.756 201 E HN 0.732 nan 8.360 nan 0.000 0.477 202 D N -0.898 119.548 120.400 0.076 0.000 2.760 202 D HA -0.007 4.633 4.640 0.000 0.000 0.314 202 D C -0.491 175.859 176.300 0.084 0.000 1.464 202 D CA -0.643 53.395 54.000 0.063 0.000 0.797 202 D CB -1.024 39.791 40.800 0.025 0.000 1.149 202 D HN -0.054 nan 8.370 nan 0.000 0.455 203 F N 2.353 122.298 119.950 -0.009 0.000 2.623 203 F HA 0.149 4.676 4.527 0.000 0.000 0.383 203 F C 0.241 176.042 175.800 0.001 0.000 1.077 203 F CA 0.499 58.494 58.000 -0.007 0.000 1.268 203 F CB 0.513 39.506 39.000 -0.011 0.000 1.053 203 F HN -0.253 nan 8.300 nan 0.000 0.571 204 K N 7.987 128.124 120.400 -0.439 0.000 2.426 204 K HA 0.372 4.692 4.320 0.000 0.000 0.254 204 K C -2.651 173.755 176.600 -0.324 0.000 0.936 204 K CA -1.989 54.164 56.287 -0.223 0.000 0.801 204 K CB 1.543 33.950 32.500 -0.156 0.000 1.139 204 K HN 0.311 nan 8.250 nan 0.000 0.424 205 P HA 0.215 nan 4.420 nan 0.000 0.269 205 P C -0.289 176.991 177.300 -0.032 0.000 1.215 205 P CA -0.239 62.874 63.100 0.022 0.000 0.780 205 P CB 0.811 32.592 31.700 0.134 0.000 0.898 206 R N 0.129 120.620 120.500 -0.015 0.000 2.629 206 R HA 0.281 4.621 4.340 0.000 0.000 0.408 206 R C 0.182 176.499 176.300 0.029 0.000 1.057 206 R CA -0.118 55.974 56.100 -0.012 0.000 1.119 206 R CB 0.414 30.690 30.300 -0.040 0.000 1.403 206 R HN 0.684 nan 8.270 nan 0.000 0.576 207 S N -1.762 113.972 115.700 0.057 0.000 2.611 207 S HA 0.089 4.559 4.470 0.000 0.000 0.268 207 S C 0.205 174.868 174.600 0.106 0.000 1.156 207 S CA -0.831 57.415 58.200 0.077 0.000 0.817 207 S CB 1.959 65.207 63.200 0.080 0.000 1.122 207 S HN -0.059 nan 8.310 nan 0.000 0.466 208 Q N 0.719 120.592 119.800 0.123 0.000 2.119 208 Q HA 0.017 4.357 4.340 0.000 0.000 0.201 208 Q C 2.001 178.131 176.000 0.217 0.000 0.972 208 Q CA 2.370 58.271 55.803 0.163 0.000 0.847 208 Q CB -0.410 28.428 28.738 0.168 0.000 0.903 208 Q HN 0.795 nan 8.270 nan 0.000 0.433 209 M N -0.239 119.471 119.600 0.184 0.000 2.080 209 M HA -0.234 4.246 4.480 0.000 0.000 0.260 209 M C 1.520 177.945 176.300 0.209 0.000 1.068 209 M CA 1.948 57.312 55.300 0.107 0.000 1.109 209 M CB -0.049 32.515 32.600 -0.061 0.000 1.342 209 M HN 0.248 nan 8.290 nan 0.000 0.405 210 E N -0.907 119.388 120.200 0.158 0.000 2.106 210 E HA -0.147 4.203 4.350 0.000 0.000 0.192 210 E C 1.804 178.540 176.600 0.226 0.000 0.984 210 E CA 1.758 58.259 56.400 0.169 0.000 0.806 210 E CB -0.107 29.682 29.700 0.147 0.000 0.750 210 E HN 0.561 nan 8.360 nan 0.000 0.458 211 T N 1.334 116.007 114.554 0.198 0.000 2.746 211 T HA -0.143 4.207 4.350 0.000 0.000 0.267 211 T C 1.237 176.062 174.700 0.209 0.000 1.039 211 T CA 1.441 63.650 62.100 0.182 0.000 1.142 211 T CB -0.267 68.689 68.868 0.146 0.000 0.866 211 T HN 0.088 nan 8.240 nan 0.000 0.444 212 D N 0.566 121.140 120.400 0.290 0.000 2.097 212 D HA -0.050 4.590 4.640 0.000 0.000 0.195 212 D C 1.662 178.175 176.300 0.355 0.000 0.989 212 D CA 0.675 54.908 54.000 0.389 0.000 0.827 212 D CB -0.539 40.626 40.800 0.608 0.000 0.966 212 D HN 0.338 nan 8.370 nan 0.000 0.456 213 F N 1.195 121.172 119.950 0.043 0.000 2.091 213 F HA -0.166 4.361 4.527 0.000 0.000 0.299 213 F C 2.035 177.734 175.800 -0.168 0.000 1.103 213 F CA 1.305 59.015 58.000 -0.483 0.000 1.228 213 F CB -0.226 38.346 39.000 -0.715 0.000 0.984 213 F HN -0.087 nan 8.300 nan 0.000 0.477 214 L N -0.467 120.759 121.223 0.005 0.000 2.217 214 L HA -0.115 4.225 4.340 0.000 0.000 0.211 214 L C 2.117 178.952 176.870 -0.058 0.000 1.107 214 L CA 1.297 56.107 54.840 -0.050 0.000 0.783 214 L CB -0.503 41.617 42.059 0.101 0.000 0.919 214 L HN 0.224 nan 8.230 nan 0.000 0.442 215 E N -0.544 119.662 120.200 0.011 0.000 2.162 215 E HA 0.138 4.488 4.350 0.000 0.000 0.193 215 E C 0.571 177.194 176.600 0.037 0.000 0.953 215 E CA -0.099 56.322 56.400 0.036 0.000 0.849 215 E CB 0.374 30.121 29.700 0.078 0.000 0.810 215 E HN 0.283 nan 8.360 nan 0.000 0.470 216 L N 1.215 122.487 121.223 0.081 0.000 2.456 216 L HA 0.306 4.646 4.340 0.000 0.000 0.257 216 L C 0.402 177.305 176.870 0.056 0.000 1.162 216 L CA -0.826 54.082 54.840 0.113 0.000 0.808 216 L CB 0.501 42.711 42.059 0.251 0.000 1.136 216 L HN 0.028 nan 8.230 nan 0.000 0.466 217 A N 1.607 124.460 122.820 0.055 0.000 2.332 217 A HA 0.211 4.531 4.320 0.000 0.000 0.258 217 A C 0.989 178.586 177.584 0.022 0.000 1.087 217 A CA -0.312 51.728 52.037 0.004 0.000 0.802 217 A CB 0.538 19.536 19.000 -0.004 0.000 1.042 217 A HN 0.954 nan 8.150 nan 0.000 0.489 218 M N 0.462 119.986 119.600 -0.128 0.000 2.115 218 M HA -0.233 4.247 4.480 0.000 0.000 0.258 218 M C 1.624 177.926 176.300 0.003 0.000 1.071 218 M CA 2.832 57.950 55.300 -0.303 0.000 1.100 218 M CB -0.463 31.731 32.600 -0.677 0.000 1.292 218 M HN 0.928 nan 8.290 nan 0.000 0.415 219 D N -1.004 119.390 120.400 -0.010 0.000 2.269 219 D HA -0.205 4.435 4.640 0.000 0.000 0.208 219 D C 1.707 178.062 176.300 0.092 0.000 0.963 219 D CA 1.363 55.394 54.000 0.052 0.000 0.864 219 D CB -0.747 40.063 40.800 0.018 0.000 0.936 219 D HN 0.499 nan 8.370 nan 0.000 0.505 220 E N 0.183 120.444 120.200 0.100 0.000 2.072 220 E HA -0.146 4.204 4.350 0.000 0.000 0.191 220 E C 1.717 178.426 176.600 0.182 0.000 0.985 220 E CA 0.694 57.160 56.400 0.110 0.000 0.801 220 E CB -0.793 28.964 29.700 0.095 0.000 0.750 220 E HN 0.346 nan 8.360 nan 0.000 0.452 221 F N 0.501 120.550 119.950 0.165 0.000 2.102 221 F HA -0.064 4.463 4.527 0.000 0.000 0.298 221 F C 2.009 178.001 175.800 0.319 0.000 1.105 221 F CA 1.627 59.806 58.000 0.298 0.000 1.239 221 F CB -0.207 39.012 39.000 0.365 0.000 0.991 221 F HN 0.044 nan 8.300 nan 0.000 0.474 222 I N 0.089 120.861 120.570 0.337 0.000 2.226 222 I HA -0.314 3.856 4.170 0.000 0.000 0.245 222 I C 2.538 178.675 176.117 0.033 0.000 1.100 222 I CA 1.587 63.000 61.300 0.188 0.000 1.374 222 I CB -0.626 37.524 38.000 0.250 0.000 1.057 222 I HN 0.308 nan 8.210 nan 0.000 0.413 223 Q N 1.097 120.918 119.800 0.035 0.000 1.993 223 Q HA -0.282 4.058 4.340 0.000 0.000 0.202 223 Q C 2.423 178.373 176.000 -0.084 0.000 0.984 223 Q CA 1.870 57.666 55.803 -0.013 0.000 0.837 223 Q CB -0.145 28.593 28.738 0.002 0.000 0.902 223 Q HN 0.285 nan 8.270 nan 0.000 0.423 224 R N -0.952 119.474 120.500 -0.123 0.000 2.103 224 R HA -0.198 4.142 4.340 0.000 0.000 0.242 224 R C 0.924 176.928 176.300 -0.492 0.000 1.142 224 R CA 1.833 57.758 56.100 -0.291 0.000 0.960 224 R CB -0.151 29.963 30.300 -0.311 0.000 0.858 224 R HN 0.376 nan 8.270 nan 0.000 0.439 225 Y N 0.216 120.315 120.300 -0.335 0.000 2.571 225 Y HA 0.256 4.806 4.550 0.000 0.000 0.275 225 Y C -0.148 175.621 175.900 -0.219 0.000 1.179 225 Y CA -0.242 57.666 58.100 -0.320 0.000 1.242 225 Y CB 0.433 38.586 38.460 -0.512 0.000 1.126 225 Y HN -0.031 nan 8.280 nan 0.000 0.524 226 K N 0.482 120.838 120.400 -0.074 0.000 3.257 226 K HA -0.219 4.101 4.320 0.000 0.000 0.270 226 K C 0.131 176.744 176.600 0.022 0.000 0.984 226 K CA 0.349 56.621 56.287 -0.025 0.000 0.739 226 K CB -1.578 30.906 32.500 -0.027 0.000 1.351 226 K HN 0.467 nan 8.250 nan 0.000 0.463 227 L N 0.672 121.902 121.223 0.011 0.000 2.766 227 L HA 0.038 4.378 4.340 0.000 0.000 0.242 227 L C 0.876 177.855 176.870 0.181 0.000 1.136 227 L CA -0.380 54.482 54.840 0.036 0.000 0.933 227 L CB 0.135 42.030 42.059 -0.274 0.000 1.241 227 L HN 0.280 nan 8.230 nan 0.000 0.522 228 E N 1.074 121.342 120.200 0.112 0.000 2.465 228 E HA 0.043 4.393 4.350 0.000 0.000 0.260 228 E C 0.941 177.543 176.600 0.003 0.000 0.980 228 E CA 0.852 57.295 56.400 0.072 0.000 0.927 228 E CB 0.562 30.280 29.700 0.030 0.000 0.934 228 E HN 0.272 nan 8.360 nan 0.000 0.459 229 G N 2.893 111.676 108.800 -0.030 0.000 2.175 229 G HA2 -0.311 3.649 3.960 0.000 0.000 0.244 229 G HA3 -0.311 3.649 3.960 0.000 0.000 0.244 229 G C 0.150 174.914 174.900 -0.226 0.000 0.982 229 G CA 0.245 45.254 45.100 -0.152 0.000 0.641 229 G HN 0.509 nan 8.290 nan 0.000 0.527 230 Y N 0.214 120.602 120.300 0.147 0.000 2.555 230 Y HA 0.528 5.078 4.550 0.000 0.000 0.259 230 Y C 1.801 177.952 175.900 0.419 0.000 1.179 230 Y CA 0.171 58.402 58.100 0.219 0.000 1.230 230 Y CB 0.441 38.978 38.460 0.128 0.000 1.146 230 Y HN 1.165 nan 8.280 nan 0.000 0.526 231 A N -0.788 122.306 122.820 0.457 0.000 2.799 231 A HA -0.303 4.017 4.320 0.000 0.000 0.287 231 A C 1.074 179.028 177.584 0.616 0.000 1.484 231 A CA 1.034 53.351 52.037 0.467 0.000 0.813 231 A CB -2.532 16.720 19.000 0.420 0.000 1.009 231 A HN 0.456 nan 8.150 nan 0.000 0.545 232 F N 0.884 121.087 119.950 0.422 0.000 2.216 232 F HA -0.151 4.376 4.527 0.000 0.000 0.300 232 F C 2.458 178.577 175.800 0.533 0.000 1.085 232 F CA 1.785 60.071 58.000 0.477 0.000 1.326 232 F CB -0.124 39.199 39.000 0.538 0.000 1.027 232 F HN 0.665 nan 8.300 nan 0.000 0.497 233 E N -0.724 119.863 120.200 0.646 0.000 2.118 233 E HA -0.296 4.054 4.350 0.000 0.000 0.195 233 E C 1.867 178.688 176.600 0.368 0.000 0.992 233 E CA 1.946 58.633 56.400 0.477 0.000 0.804 233 E CB -1.148 28.707 29.700 0.259 0.000 0.741 233 E HN 0.532 nan 8.360 nan 0.000 0.458 234 H N 1.056 120.276 119.070 0.250 0.000 2.276 234 H HA 0.124 4.680 4.556 0.000 0.000 0.307 234 H C 2.260 177.664 175.328 0.126 0.000 1.061 234 H CA 1.749 57.892 56.048 0.157 0.000 1.336 234 H CB -0.204 29.660 29.762 0.170 0.000 1.396 234 H HN 0.050 nan 8.280 nan 0.000 0.503 235 I N -0.462 120.256 120.570 0.248 0.000 2.252 235 I HA -0.202 3.968 4.170 0.000 0.000 0.245 235 I C 1.894 177.956 176.117 -0.092 0.000 1.102 235 I CA 1.130 62.533 61.300 0.171 0.000 1.385 235 I CB 0.051 38.256 38.000 0.342 0.000 1.064 235 I HN 0.192 nan 8.210 nan 0.000 0.414 236 V N -1.266 118.561 119.914 -0.144 0.000 2.627 236 V HA -0.096 4.024 4.120 0.000 0.000 0.239 236 V C 1.908 177.895 176.094 -0.178 0.000 1.077 236 V CA 0.863 62.954 62.300 -0.349 0.000 1.103 236 V CB -0.609 30.799 31.823 -0.691 0.000 0.802 236 V HN 0.192 nan 8.190 nan 0.000 0.482 237 Y N 1.507 121.868 120.300 0.101 0.000 2.395 237 Y HA 0.413 4.963 4.550 0.000 0.000 0.293 237 Y C 1.598 177.535 175.900 0.061 0.000 1.123 237 Y CA 0.867 59.057 58.100 0.149 0.000 1.227 237 Y CB -0.421 38.143 38.460 0.173 0.000 1.012 237 Y HN 0.387 nan 8.280 nan 0.000 0.552 238 G N 0.830 109.635 108.800 0.008 0.000 2.731 238 G HA2 -0.211 3.749 3.960 0.000 0.000 0.686 238 G HA3 -0.211 3.749 3.960 0.000 0.000 0.686 238 G C -1.405 173.229 174.900 -0.443 0.000 1.395 238 G CA -0.421 44.451 45.100 -0.380 0.000 0.870 238 G HN 0.187 nan 8.290 nan 0.000 0.591 239 D N 0.401 120.442 120.400 -0.598 0.000 2.414 239 D HA 0.601 5.241 4.640 0.000 0.000 0.232 239 D C 0.572 176.562 176.300 -0.517 0.000 1.070 239 D CA -0.810 52.981 54.000 -0.349 0.000 0.839 239 D CB 0.338 41.090 40.800 -0.079 0.000 1.079 239 D HN 0.243 nan 8.370 nan 0.000 0.521 240 F N 1.502 121.427 119.950 -0.042 0.000 2.647 240 F HA 0.088 4.615 4.527 0.000 0.000 0.300 240 F C 2.265 178.017 175.800 -0.081 0.000 1.106 240 F CA -0.324 57.648 58.000 -0.047 0.000 1.313 240 F CB 0.225 39.200 39.000 -0.042 0.000 1.007 240 F HN 0.288 nan 8.300 nan 0.000 0.536 241 S N -1.403 114.268 115.700 -0.050 0.000 2.395 241 S HA -0.011 4.459 4.470 0.000 0.000 0.225 241 S C 0.504 174.920 174.600 -0.306 0.000 1.027 241 S CA 0.515 58.580 58.200 -0.225 0.000 0.965 241 S CB -0.537 62.414 63.200 -0.415 0.000 0.812 241 S HN 0.397 nan 8.310 nan 0.000 0.482 242 H N -0.719 118.370 119.070 0.033 0.000 2.570 242 H HA 0.653 5.209 4.556 0.000 0.000 0.342 242 H C 1.752 177.093 175.328 0.021 0.000 1.245 242 H CA -0.397 55.663 56.048 0.020 0.000 1.318 242 H CB 0.601 30.366 29.762 0.005 0.000 1.694 242 H HN 0.158 nan 8.280 nan 0.000 0.592 243 G N -0.432 108.463 108.800 0.159 0.000 2.418 243 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 243 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 243 G C 0.514 175.457 174.900 0.071 0.000 1.158 243 G CA 0.402 45.557 45.100 0.091 0.000 0.771 243 G HN 0.592 nan 8.290 nan 0.000 0.545 244 Q N 0.730 120.567 119.800 0.062 0.000 2.314 244 Q HA 0.349 4.689 4.340 0.000 0.000 0.257 244 Q C -0.218 175.789 176.000 0.011 0.000 0.975 244 Q CA -0.850 54.963 55.803 0.016 0.000 0.933 244 Q CB 0.633 29.358 28.738 -0.021 0.000 1.195 244 Q HN 0.100 nan 8.270 nan 0.000 0.426 245 L N 4.011 125.214 121.223 -0.034 0.000 2.525 245 L HA 0.293 4.633 4.340 0.000 0.000 0.278 245 L C -0.038 176.725 176.870 -0.178 0.000 1.218 245 L CA 1.281 56.045 54.840 -0.127 0.000 0.878 245 L CB 0.120 42.105 42.059 -0.124 0.000 1.127 245 L HN 0.818 nan 8.230 nan 0.000 0.492 246 G N 2.580 111.222 108.800 -0.263 0.000 2.452 246 G HA2 0.591 4.551 3.960 0.000 0.000 0.324 246 G HA3 0.591 4.551 3.960 0.000 0.000 0.324 246 G C 0.089 174.609 174.900 -0.633 0.000 1.214 246 G CA 0.217 45.158 45.100 -0.265 0.000 0.947 246 G HN 1.253 nan 8.290 nan 0.000 0.478 247 G N 0.668 109.018 108.800 -0.751 0.000 2.527 247 G HA2 -0.007 3.953 3.960 0.000 0.000 0.268 247 G HA3 -0.007 3.953 3.960 0.000 0.000 0.268 247 G C 0.567 174.883 174.900 -0.974 0.000 1.175 247 G CA -0.038 44.494 45.100 -0.947 0.000 0.962 247 G HN 1.956 nan 8.290 nan 0.000 0.560 248 L N 0.148 120.968 121.223 -0.673 0.000 3.472 248 L HA -0.164 4.176 4.340 0.000 0.000 0.485 248 L C 1.095 177.661 176.870 -0.507 0.000 1.312 248 L CA 1.148 55.694 54.840 -0.490 0.000 0.869 248 L CB -1.347 40.456 42.059 -0.425 0.000 1.687 248 L HN 0.932 nan 8.230 nan 0.000 0.853 249 H N -0.752 118.195 119.070 -0.205 0.000 2.575 249 H HA 0.277 4.833 4.556 0.000 0.000 0.267 249 H C 0.714 175.896 175.328 -0.243 0.000 0.966 249 H CA -0.072 55.871 56.048 -0.174 0.000 1.165 249 H CB 0.852 30.552 29.762 -0.104 0.000 1.433 249 H HN 0.180 nan 8.280 nan 0.000 0.544 250 L N 1.326 122.392 121.223 -0.262 0.000 2.307 250 L HA 0.080 4.420 4.340 0.000 0.000 0.284 250 L C 1.527 178.229 176.870 -0.280 0.000 1.023 250 L CA -0.274 54.358 54.840 -0.346 0.000 0.810 250 L CB 1.913 43.624 42.059 -0.580 0.000 1.231 250 L HN 0.123 nan 8.230 nan 0.000 0.423 251 M N 3.542 123.025 119.600 -0.194 0.000 2.144 251 M HA -0.215 4.265 4.480 0.000 0.000 0.260 251 M C 1.790 177.839 176.300 -0.417 0.000 1.067 251 M CA 1.888 57.079 55.300 -0.181 0.000 1.095 251 M CB -0.544 32.059 32.600 0.004 0.000 1.365 251 M HN 0.636 nan 8.290 nan 0.000 0.406 252 I N -0.625 119.637 120.570 -0.513 0.000 2.361 252 I HA -0.187 3.983 4.170 0.000 0.000 0.251 252 I C 2.012 177.840 176.117 -0.481 0.000 1.133 252 I CA 1.550 62.365 61.300 -0.809 0.000 1.413 252 I CB -0.636 37.007 38.000 -0.594 0.000 1.073 252 I HN 0.436 nan 8.210 nan 0.000 0.424 253 G N 0.553 109.130 108.800 -0.372 0.000 2.408 253 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 253 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 253 G C 1.479 176.320 174.900 -0.099 0.000 1.150 253 G CA 0.635 45.651 45.100 -0.139 0.000 0.776 253 G HN 0.332 nan 8.290 nan 0.000 0.542 254 L N 1.216 122.330 121.223 -0.182 0.000 2.046 254 L HA 0.078 4.418 4.340 0.000 0.000 0.208 254 L C 3.283 180.053 176.870 -0.166 0.000 1.077 254 L CA 1.619 56.374 54.840 -0.142 0.000 0.747 254 L CB -0.558 41.396 42.059 -0.176 0.000 0.896 254 L HN 0.255 nan 8.230 nan 0.000 0.432 255 A N -0.509 122.132 122.820 -0.297 0.000 1.902 255 A HA -0.276 4.044 4.320 0.000 0.000 0.217 255 A C 2.430 179.919 177.584 -0.157 0.000 1.181 255 A CA 2.068 53.931 52.037 -0.291 0.000 0.623 255 A CB -0.516 18.074 19.000 -0.683 0.000 0.818 255 A HN 0.371 nan 8.150 nan 0.000 0.443 256 K N -1.079 119.251 120.400 -0.117 0.000 2.057 256 K HA -0.156 4.164 4.320 0.000 0.000 0.207 256 K C 2.382 178.939 176.600 -0.072 0.000 1.049 256 K CA 1.012 57.255 56.287 -0.074 0.000 0.931 256 K CB -0.146 32.298 32.500 -0.092 0.000 0.714 256 K HN 0.204 nan 8.250 nan 0.000 0.440 257 R N 0.658 121.124 120.500 -0.056 0.000 2.083 257 R HA -0.068 4.272 4.340 0.000 0.000 0.237 257 R C 2.215 178.442 176.300 -0.121 0.000 1.137 257 R CA 1.626 57.661 56.100 -0.108 0.000 0.951 257 R CB -0.897 29.348 30.300 -0.091 0.000 0.851 257 R HN 0.153 nan 8.270 nan 0.000 0.434 258 S N 1.086 116.729 115.700 -0.095 0.000 2.440 258 S HA -0.159 4.311 4.470 0.000 0.000 0.238 258 S C 1.783 176.345 174.600 -0.064 0.000 1.010 258 S CA 1.065 59.218 58.200 -0.078 0.000 0.972 258 S CB -0.050 63.111 63.200 -0.065 0.000 0.774 258 S HN 0.407 nan 8.310 nan 0.000 0.501 259 Q N 0.382 120.145 119.800 -0.062 0.000 2.124 259 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 259 Q C 1.436 177.400 176.000 -0.060 0.000 0.977 259 Q CA 1.386 57.160 55.803 -0.049 0.000 0.850 259 Q CB -0.028 28.682 28.738 -0.045 0.000 0.901 259 Q HN 0.485 nan 8.270 nan 0.000 0.429 260 D N -0.356 119.994 120.400 -0.084 0.000 2.201 260 D HA 0.009 4.649 4.640 0.000 0.000 0.209 260 D C 0.424 176.668 176.300 -0.094 0.000 0.961 260 D CA 0.962 54.906 54.000 -0.092 0.000 0.861 260 D CB 0.399 41.126 40.800 -0.123 0.000 0.997 260 D HN 0.169 nan 8.370 nan 0.000 0.486 261 S N -0.766 114.868 115.700 -0.110 0.000 2.565 261 S HA 0.484 4.954 4.470 0.000 0.000 0.274 261 S C -3.118 171.421 174.600 -0.102 0.000 1.144 261 S CA -1.320 56.818 58.200 -0.104 0.000 0.849 261 S CB 1.951 65.075 63.200 -0.127 0.000 1.103 261 S HN -0.262 nan 8.310 nan 0.000 0.455 262 P HA 0.556 nan 4.420 nan 0.000 0.274 262 P C -1.032 176.233 177.300 -0.058 0.000 1.231 262 P CA -0.514 62.550 63.100 -0.060 0.000 0.790 262 P CB 0.381 32.056 31.700 -0.043 0.000 0.951 263 L N 1.427 122.621 121.223 -0.048 0.000 2.333 263 L HA 0.549 4.889 4.340 0.000 0.000 0.269 263 L C 0.429 177.284 176.870 -0.025 0.000 1.010 263 L CA -0.889 53.934 54.840 -0.028 0.000 0.818 263 L CB 1.950 43.989 42.059 -0.033 0.000 1.306 263 L HN 0.267 nan 8.230 nan 0.000 0.430 264 K N 2.465 122.864 120.400 -0.003 0.000 2.307 264 K HA 0.542 4.862 4.320 0.000 0.000 0.263 264 K C -1.701 174.909 176.600 0.017 0.000 0.973 264 K CA -0.681 55.606 56.287 -0.000 0.000 0.846 264 K CB 1.273 33.776 32.500 0.006 0.000 1.100 264 K HN 0.322 nan 8.250 nan 0.000 0.438 265 L N 4.132 125.347 121.223 -0.013 0.000 2.305 265 L HA 0.318 4.658 4.340 0.000 0.000 0.284 265 L C -0.512 176.426 176.870 0.113 0.000 1.013 265 L CA -0.096 54.740 54.840 -0.007 0.000 0.819 265 L CB 1.607 43.511 42.059 -0.258 0.000 1.227 265 L HN 0.625 nan 8.230 nan 0.000 0.417 266 E N 2.180 122.528 120.200 0.247 0.000 2.046 266 E HA 0.103 4.453 4.350 0.000 0.000 0.279 266 E C -0.799 176.016 176.600 0.358 0.000 0.989 266 E CA -0.421 56.140 56.400 0.268 0.000 0.798 266 E CB 0.985 30.834 29.700 0.248 0.000 1.086 266 E HN 0.307 nan 8.360 nan 0.000 0.399 267 D N 3.910 124.460 120.400 0.248 0.000 2.508 267 D HA -0.004 4.636 4.640 0.000 0.000 0.224 267 D C 0.458 176.750 176.300 -0.013 0.000 1.171 267 D CA -0.380 53.663 54.000 0.072 0.000 1.006 267 D CB -0.101 40.766 40.800 0.113 0.000 1.073 267 D HN 0.407 nan 8.370 nan 0.000 0.513 268 F N 1.802 121.786 119.950 0.057 0.000 2.456 268 F HA 0.144 4.671 4.527 0.000 0.000 0.298 268 F C 0.904 176.707 175.800 0.006 0.000 1.104 268 F CA -0.321 57.705 58.000 0.044 0.000 1.435 268 F CB -0.356 38.693 39.000 0.083 0.000 1.078 268 F HN 0.145 nan 8.300 nan 0.000 0.546 269 I N 3.653 124.136 120.570 -0.144 0.000 2.697 269 I HA 0.416 4.586 4.170 0.000 0.000 0.279 269 I C -2.706 173.333 176.117 -0.131 0.000 1.171 269 I CA -3.603 57.656 61.300 -0.068 0.000 1.135 269 I CB 0.460 38.438 38.000 -0.037 0.000 1.445 269 I HN -0.188 nan 8.210 nan 0.000 0.541 270 P HA 0.176 nan 4.420 nan 0.000 0.237 270 P C -0.851 176.416 177.300 -0.056 0.000 1.788 270 P CA -0.022 63.040 63.100 -0.063 0.000 1.061 270 P CB -0.482 31.208 31.700 -0.017 0.000 1.967 271 M N -1.109 118.446 119.600 -0.076 0.000 2.716 271 M HA 0.590 5.070 4.480 0.000 0.000 0.307 271 M C -0.545 175.722 176.300 -0.056 0.000 1.223 271 M CA -1.154 54.109 55.300 -0.061 0.000 0.871 271 M CB 1.409 33.972 32.600 -0.062 0.000 1.739 271 M HN -0.278 nan 8.290 nan 0.000 0.475 272 D N 1.769 122.149 120.400 -0.032 0.000 2.348 272 D HA 0.493 5.133 4.640 0.000 0.000 0.253 272 D C -1.096 175.193 176.300 -0.018 0.000 1.161 272 D CA 0.588 54.581 54.000 -0.011 0.000 0.876 272 D CB 0.759 41.568 40.800 0.015 0.000 1.160 272 D HN 0.821 nan 8.370 nan 0.000 0.459 273 S N 1.109 116.796 115.700 -0.023 0.000 2.565 273 S HA 0.285 4.755 4.470 0.000 0.000 0.269 273 S C 0.841 175.436 174.600 -0.009 0.000 1.153 273 S CA -0.748 57.441 58.200 -0.019 0.000 0.835 273 S CB 1.286 64.458 63.200 -0.047 0.000 1.122 273 S HN 0.289 nan 8.310 nan 0.000 0.462 274 T N 0.945 115.504 114.554 0.008 0.000 2.684 274 T HA -0.006 4.344 4.350 0.000 0.000 0.267 274 T C 0.683 175.378 174.700 -0.007 0.000 1.036 274 T CA 1.687 63.800 62.100 0.022 0.000 1.148 274 T CB -0.261 68.630 68.868 0.039 0.000 0.863 274 T HN 0.616 nan 8.240 nan 0.000 0.436 275 V N 2.583 122.467 119.914 -0.049 0.000 2.398 275 V HA 0.392 4.512 4.120 0.000 0.000 0.286 275 V C -0.010 176.006 176.094 -0.129 0.000 1.026 275 V CA -0.975 61.272 62.300 -0.088 0.000 0.868 275 V CB 1.712 33.458 31.823 -0.130 0.000 0.982 275 V HN 0.101 nan 8.190 nan 0.000 0.443 276 K N 2.886 123.190 120.400 -0.159 0.000 2.139 276 K HA 0.515 4.835 4.320 0.000 0.000 0.243 276 K C -0.665 175.657 176.600 -0.464 0.000 0.983 276 K CA -0.843 55.228 56.287 -0.360 0.000 0.890 276 K CB 1.652 33.897 32.500 -0.424 0.000 1.090 276 K HN 0.574 nan 8.250 nan 0.000 0.445 277 N N 1.243 119.490 118.700 -0.755 0.000 2.448 277 N HA 0.292 5.032 4.740 0.000 0.000 0.279 277 N C -1.790 173.170 175.510 -0.918 0.000 1.025 277 N CA -0.298 52.380 53.050 -0.619 0.000 0.898 277 N CB 0.496 38.709 38.487 -0.457 0.000 1.303 277 N HN 0.370 nan 8.380 nan 0.000 0.495 278 Y N 1.347 121.557 120.300 -0.150 0.000 2.524 278 Y HA 0.440 4.990 4.550 0.000 0.000 0.344 278 Y C -0.423 175.657 175.900 0.300 0.000 1.012 278 Y CA -1.047 57.051 58.100 -0.002 0.000 1.068 278 Y CB 1.808 40.270 38.460 0.003 0.000 1.249 278 Y HN 0.350 nan 8.280 nan 0.000 0.468 279 F N 3.913 124.156 119.950 0.488 0.000 2.404 279 F HA 0.525 5.052 4.527 0.000 0.000 0.358 279 F C -0.635 175.276 175.800 0.185 0.000 1.120 279 F CA -0.431 57.754 58.000 0.308 0.000 1.144 279 F CB 0.197 39.358 39.000 0.269 0.000 1.133 279 F HN 0.261 nan 8.300 nan 0.000 0.495 280 I N 4.919 125.712 120.570 0.372 0.000 2.404 280 I HA 0.333 4.503 4.170 0.000 0.000 0.293 280 I C -0.526 175.734 176.117 0.239 0.000 0.992 280 I CA -0.429 61.006 61.300 0.225 0.000 1.149 280 I CB 2.093 40.146 38.000 0.087 0.000 1.315 280 I HN 0.426 nan 8.210 nan 0.000 0.446 281 T N 3.467 118.127 114.554 0.177 0.000 2.840 281 T HA 0.187 4.537 4.350 0.000 0.000 0.287 281 T C -0.884 173.875 174.700 0.098 0.000 0.991 281 T CA -0.507 61.680 62.100 0.144 0.000 0.964 281 T CB 1.338 70.273 68.868 0.113 0.000 0.954 281 T HN 0.490 nan 8.240 nan 0.000 0.438 282 D N 2.106 122.576 120.400 0.117 0.000 2.316 282 D HA 0.519 5.159 4.640 0.000 0.000 0.245 282 D C 1.091 177.405 176.300 0.023 0.000 1.171 282 D CA -0.439 53.608 54.000 0.079 0.000 0.856 282 D CB 0.989 41.890 40.800 0.167 0.000 1.090 282 D HN 0.520 nan 8.370 nan 0.000 0.476 283 A N 3.614 126.424 122.820 -0.017 0.000 1.968 283 A HA -0.167 4.153 4.320 0.000 0.000 0.217 283 A C 1.902 179.465 177.584 -0.035 0.000 1.169 283 A CA 1.124 53.148 52.037 -0.023 0.000 0.638 283 A CB -0.397 18.584 19.000 -0.032 0.000 0.812 283 A HN 0.616 nan 8.150 nan 0.000 0.446 284 Q N 0.016 119.776 119.800 -0.066 0.000 2.049 284 Q HA -0.106 4.234 4.340 0.000 0.000 0.198 284 Q C 2.121 178.094 176.000 -0.046 0.000 0.971 284 Q CA 2.699 58.458 55.803 -0.073 0.000 0.833 284 Q CB -0.415 28.247 28.738 -0.126 0.000 0.896 284 Q HN 0.690 nan 8.270 nan 0.000 0.434 285 T N -5.092 109.443 114.554 -0.032 0.000 3.040 285 T HA 0.322 4.672 4.350 0.000 0.000 0.252 285 T C 1.443 176.162 174.700 0.031 0.000 1.064 285 T CA 0.616 62.720 62.100 0.007 0.000 1.110 285 T CB 0.249 69.145 68.868 0.046 0.000 0.921 285 T HN 0.474 nan 8.240 nan 0.000 0.480 286 G N 1.104 109.927 108.800 0.039 0.000 2.179 286 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 286 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 286 G C 0.246 175.193 174.900 0.077 0.000 0.977 286 G CA 0.358 45.488 45.100 0.050 0.000 0.641 286 G HN 0.930 nan 8.290 nan 0.000 0.533 287 S N 0.484 116.247 115.700 0.105 0.000 2.537 287 S HA 0.585 5.055 4.470 0.000 0.000 0.286 287 S C 0.584 175.257 174.600 0.121 0.000 1.299 287 S CA 1.081 59.353 58.200 0.121 0.000 1.067 287 S CB 0.578 63.884 63.200 0.177 0.000 0.864 287 S HN 1.940 nan 8.310 nan 0.000 0.494 288 S N 3.230 118.985 115.700 0.092 0.000 2.638 288 S HA 0.806 5.276 4.470 0.000 0.000 0.274 288 S C -1.439 173.178 174.600 0.028 0.000 1.157 288 S CA -1.016 57.248 58.200 0.107 0.000 0.826 288 S CB 1.858 65.172 63.200 0.190 0.000 1.139 288 S HN 0.728 nan 8.310 nan 0.000 0.474 289 K N 0.540 120.925 120.400 -0.025 0.000 2.575 289 K HA 0.484 4.804 4.320 0.000 0.000 0.255 289 K C -0.711 175.610 176.600 -0.465 0.000 0.953 289 K CA -0.304 55.867 56.287 -0.192 0.000 0.840 289 K CB 0.997 33.409 32.500 -0.148 0.000 1.303 289 K HN 1.248 nan 8.250 nan 0.000 0.438 290 C N 1.706 120.512 119.300 -0.823 0.000 2.443 290 C HA 0.926 5.386 4.460 0.000 0.000 0.369 290 C C 1.195 175.925 174.990 -0.433 0.000 1.241 290 C CA 0.393 58.681 59.018 -1.217 0.000 2.413 290 C CB -0.000 26.915 27.740 -1.376 0.000 2.451 290 C HN 1.446 nan 8.230 nan 0.000 0.595 291 G N 1.428 110.137 108.800 -0.153 0.000 2.363 291 G HA2 -0.165 3.796 3.960 0.000 0.000 0.286 291 G HA3 -0.165 3.796 3.960 0.000 0.000 0.286 291 G C -0.194 174.730 174.900 0.040 0.000 0.975 291 G CA 0.219 45.373 45.100 0.090 0.000 1.309 291 G HN 1.758 nan 8.290 nan 0.000 0.491 292 C N 3.006 122.356 119.300 0.083 0.000 2.281 292 C HA 0.794 5.254 4.460 0.000 0.000 0.323 292 C C 1.078 176.122 174.990 0.090 0.000 1.270 292 C CA -0.142 58.905 59.018 0.049 0.000 1.559 292 C CB 0.039 27.778 27.740 -0.001 0.000 2.239 292 C HN 1.370 nan 8.230 nan 0.000 0.488 293 S N 5.255 121.024 115.700 0.116 0.000 2.510 293 S HA 0.617 5.087 4.470 0.000 0.000 0.279 293 S C -0.539 174.156 174.600 0.157 0.000 1.284 293 S CA -0.471 57.780 58.200 0.084 0.000 1.059 293 S CB 0.766 63.988 63.200 0.037 0.000 0.901 293 S HN 0.744 nan 8.310 nan 0.000 0.491 294 V N 4.742 124.708 119.914 0.087 0.000 2.709 294 V HA 0.610 4.730 4.120 0.000 0.000 0.308 294 V C -0.349 175.770 176.094 0.042 0.000 1.062 294 V CA -0.800 61.560 62.300 0.099 0.000 0.901 294 V CB 1.752 33.700 31.823 0.208 0.000 1.003 294 V HN 1.017 nan 8.190 nan 0.000 0.425 295 I N 2.384 122.953 120.570 -0.001 0.000 2.647 295 I HA 0.576 4.746 4.170 0.000 0.000 0.295 295 I C -1.431 174.677 176.117 -0.014 0.000 1.078 295 I CA -0.435 60.862 61.300 -0.004 0.000 1.048 295 I CB 2.475 40.470 38.000 -0.007 0.000 1.239 295 I HN 0.713 nan 8.210 nan 0.000 0.421 296 D N 7.800 128.218 120.400 0.030 0.000 2.493 296 D HA 0.403 5.043 4.640 0.000 0.000 0.235 296 D C -1.115 175.216 176.300 0.053 0.000 1.117 296 D CA -0.057 53.972 54.000 0.049 0.000 0.930 296 D CB 0.322 41.186 40.800 0.106 0.000 1.010 296 D HN 0.363 nan 8.370 nan 0.000 0.514 297 L N 2.200 123.431 121.223 0.014 0.000 2.352 297 L HA 0.456 4.796 4.340 0.000 0.000 0.269 297 L C 0.479 177.375 176.870 0.043 0.000 1.034 297 L CA -1.263 53.600 54.840 0.039 0.000 0.806 297 L CB 1.493 43.570 42.059 0.030 0.000 1.244 297 L HN 0.125 nan 8.230 nan 0.000 0.447 298 L N 2.320 123.585 121.223 0.069 0.000 2.499 298 L HA -0.045 4.295 4.340 0.000 0.000 0.273 298 L C 1.498 178.409 176.870 0.067 0.000 1.195 298 L CA 0.110 54.992 54.840 0.069 0.000 0.882 298 L CB 0.326 42.435 42.059 0.083 0.000 1.133 298 L HN 0.635 nan 8.230 nan 0.000 0.483 299 L N 3.033 124.280 121.223 0.040 0.000 2.051 299 L HA -0.247 4.093 4.340 0.000 0.000 0.214 299 L C 2.302 179.254 176.870 0.138 0.000 1.076 299 L CA 1.997 56.876 54.840 0.065 0.000 0.758 299 L CB -0.494 41.559 42.059 -0.010 0.000 0.890 299 L HN 0.997 nan 8.230 nan 0.000 0.433 300 G N -0.827 108.026 108.800 0.090 0.000 2.440 300 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 300 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 300 G C 1.104 176.044 174.900 0.066 0.000 1.154 300 G CA 0.953 46.098 45.100 0.075 0.000 0.767 300 G HN 0.350 nan 8.290 nan 0.000 0.552 301 D N -0.020 120.425 120.400 0.076 0.000 2.097 301 D HA -0.109 4.531 4.640 0.000 0.000 0.195 301 D C 1.984 178.205 176.300 -0.132 0.000 0.989 301 D CA 0.585 54.588 54.000 0.004 0.000 0.827 301 D CB -0.473 40.340 40.800 0.021 0.000 0.966 301 D HN 0.260 nan 8.370 nan 0.000 0.456 302 F N 1.472 121.326 119.950 -0.160 0.000 2.126 302 F HA -0.197 4.330 4.527 0.000 0.000 0.299 302 F C 2.167 177.935 175.800 -0.055 0.000 1.096 302 F CA 0.873 58.798 58.000 -0.126 0.000 1.255 302 F CB -0.409 38.556 39.000 -0.058 0.000 0.997 302 F HN -0.209 nan 8.300 nan 0.000 0.479 303 V N 0.963 120.835 119.914 -0.070 0.000 2.332 303 V HA -0.329 3.791 4.120 0.000 0.000 0.248 303 V C 2.454 178.373 176.094 -0.292 0.000 1.055 303 V CA 2.288 64.480 62.300 -0.181 0.000 1.038 303 V CB -0.861 30.932 31.823 -0.050 0.000 0.651 303 V HN 0.551 nan 8.190 nan 0.000 0.450 304 E N 0.125 120.212 120.200 -0.188 0.000 2.107 304 E HA -0.190 4.160 4.350 0.000 0.000 0.191 304 E C 2.217 178.690 176.600 -0.210 0.000 0.982 304 E CA 1.261 57.571 56.400 -0.151 0.000 0.809 304 E CB -0.085 29.604 29.700 -0.017 0.000 0.756 304 E HN 0.464 nan 8.360 nan 0.000 0.459 305 I N 1.554 121.937 120.570 -0.311 0.000 2.091 305 I HA -0.285 3.885 4.170 0.000 0.000 0.239 305 I C 2.713 178.570 176.117 -0.433 0.000 1.061 305 I CA 1.359 62.449 61.300 -0.350 0.000 1.317 305 I CB -1.035 36.714 38.000 -0.418 0.000 1.031 305 I HN 0.338 nan 8.210 nan 0.000 0.401 306 I N 0.436 120.636 120.570 -0.618 0.000 2.406 306 I HA -0.214 3.956 4.170 0.000 0.000 0.249 306 I C 2.369 178.209 176.117 -0.462 0.000 1.122 306 I CA 1.071 61.946 61.300 -0.709 0.000 1.431 306 I CB -0.107 37.403 38.000 -0.817 0.000 1.087 306 I HN 0.143 nan 8.210 nan 0.000 0.424 307 K N 0.310 120.400 120.400 -0.516 0.000 2.442 307 K HA -0.082 4.238 4.320 0.000 0.000 0.198 307 K C 1.638 178.139 176.600 -0.166 0.000 1.042 307 K CA 1.306 57.344 56.287 -0.414 0.000 0.958 307 K CB -0.062 32.171 32.500 -0.444 0.000 0.766 307 K HN 0.424 nan 8.250 nan 0.000 0.474 308 S N -0.484 115.109 115.700 -0.178 0.000 2.556 308 S HA 0.081 4.551 4.470 0.000 0.000 0.216 308 S C 0.484 175.024 174.600 -0.100 0.000 0.970 308 S CA -0.421 57.714 58.200 -0.108 0.000 0.912 308 S CB 0.265 63.409 63.200 -0.094 0.000 0.790 308 S HN 0.025 nan 8.310 nan 0.000 0.504 309 Q N 2.320 122.042 119.800 -0.130 0.000 2.259 309 Q HA 0.451 4.791 4.340 0.000 0.000 0.246 309 Q C -0.981 174.981 176.000 -0.062 0.000 0.920 309 Q CA -0.201 55.526 55.803 -0.128 0.000 0.895 309 Q CB 1.218 29.808 28.738 -0.246 0.000 1.220 309 Q HN 0.399 nan 8.270 nan 0.000 0.439 310 D N 1.578 121.944 120.400 -0.057 0.000 2.316 310 D HA 0.166 4.806 4.640 0.000 0.000 0.245 310 D C -0.355 175.917 176.300 -0.046 0.000 1.171 310 D CA -0.136 53.840 54.000 -0.041 0.000 0.856 310 D CB 0.575 41.353 40.800 -0.037 0.000 1.090 310 D HN 0.459 nan 8.370 nan 0.000 0.476 311 L N 3.187 124.385 121.223 -0.042 0.000 2.667 311 L HA 0.189 4.529 4.340 0.000 0.000 0.232 311 L C 2.133 178.972 176.870 -0.053 0.000 1.138 311 L CA -0.143 54.667 54.840 -0.050 0.000 0.921 311 L CB -0.401 41.620 42.059 -0.064 0.000 1.180 311 L HN 0.436 nan 8.230 nan 0.000 0.487 312 S N -0.305 115.368 115.700 -0.045 0.000 2.399 312 S HA -0.014 4.456 4.470 0.000 0.000 0.231 312 S C 0.974 175.549 174.600 -0.043 0.000 1.022 312 S CA 0.494 58.670 58.200 -0.041 0.000 0.983 312 S CB 0.023 63.203 63.200 -0.034 0.000 0.803 312 S HN 0.156 nan 8.310 nan 0.000 0.480 313 V N 1.728 121.614 119.914 -0.047 0.000 2.713 313 V HA 0.369 4.489 4.120 0.000 0.000 0.307 313 V C 1.365 177.427 176.094 -0.054 0.000 1.052 313 V CA -0.571 61.697 62.300 -0.052 0.000 0.967 313 V CB 1.541 33.325 31.823 -0.065 0.000 1.019 313 V HN 0.337 nan 8.190 nan 0.000 0.459 314 I N 1.473 122.014 120.570 -0.049 0.000 2.163 314 I HA -0.048 4.122 4.170 0.000 0.000 0.240 314 I C 0.970 177.024 176.117 -0.104 0.000 1.081 314 I CA 1.593 62.887 61.300 -0.011 0.000 1.353 314 I CB 0.138 38.160 38.000 0.037 0.000 1.054 314 I HN 0.793 nan 8.210 nan 0.000 0.407 315 S N 1.094 116.620 115.700 -0.291 0.000 2.546 315 S HA 0.588 5.058 4.470 0.000 0.000 0.272 315 S C -0.852 173.492 174.600 -0.425 0.000 1.140 315 S CA -0.833 56.980 58.200 -0.646 0.000 0.920 315 S CB 2.354 64.697 63.200 -1.429 0.000 1.083 315 S HN 0.318 nan 8.310 nan 0.000 0.476 316 K N 0.871 121.045 120.400 -0.376 0.000 2.568 316 K HA 0.612 4.932 4.320 0.000 0.000 0.273 316 K C -1.854 174.645 176.600 -0.169 0.000 0.951 316 K CA -1.085 55.071 56.287 -0.218 0.000 0.854 316 K CB 1.570 33.995 32.500 -0.125 0.000 1.424 316 K HN 0.412 nan 8.250 nan 0.000 0.427 317 V N 2.188 122.034 119.914 -0.114 0.000 2.406 317 V HA 0.238 4.358 4.120 0.000 0.000 0.272 317 V C -0.329 175.767 176.094 0.002 0.000 1.043 317 V CA -0.663 61.597 62.300 -0.066 0.000 0.915 317 V CB 1.227 33.011 31.823 -0.065 0.000 0.988 317 V HN 0.520 nan 8.190 nan 0.000 0.466 318 V N 6.106 126.066 119.914 0.077 0.000 2.435 318 V HA 0.470 4.590 4.120 0.000 0.000 0.290 318 V C 0.076 176.258 176.094 0.146 0.000 1.030 318 V CA -0.982 61.392 62.300 0.123 0.000 0.881 318 V CB 1.876 33.839 31.823 0.232 0.000 0.983 318 V HN 0.703 nan 8.190 nan 0.000 0.445 319 K N 3.993 124.453 120.400 0.099 0.000 2.240 319 K HA 0.654 4.974 4.320 0.000 0.000 0.271 319 K C -0.941 175.722 176.600 0.104 0.000 1.018 319 K CA -0.374 55.976 56.287 0.105 0.000 0.874 319 K CB 1.917 34.455 32.500 0.062 0.000 1.098 319 K HN 0.419 nan 8.250 nan 0.000 0.458 320 V N 1.993 121.996 119.914 0.149 0.000 2.709 320 V HA 0.308 4.428 4.120 0.000 0.000 0.308 320 V C -0.168 176.011 176.094 0.142 0.000 1.062 320 V CA -0.938 61.436 62.300 0.123 0.000 0.901 320 V CB 2.192 34.043 31.823 0.047 0.000 1.003 320 V HN 0.684 nan 8.190 nan 0.000 0.425 321 T N 6.116 120.737 114.554 0.111 0.000 2.728 321 T HA 0.707 5.057 4.350 0.000 0.000 0.296 321 T C -0.306 174.420 174.700 0.042 0.000 0.940 321 T CA 0.102 62.234 62.100 0.054 0.000 1.013 321 T CB 0.039 68.900 68.868 -0.013 0.000 0.912 321 T HN 0.437 nan 8.240 nan 0.000 0.484 322 I N 2.161 122.747 120.570 0.026 0.000 2.607 322 I HA 0.272 4.442 4.170 0.000 0.000 0.290 322 I C -0.555 175.548 176.117 -0.023 0.000 1.129 322 I CA -1.010 60.291 61.300 0.002 0.000 1.042 322 I CB 2.178 40.243 38.000 0.109 0.000 1.242 322 I HN 0.444 nan 8.210 nan 0.000 0.421 323 D N 5.302 125.654 120.400 -0.079 0.000 2.737 323 D HA -0.275 4.365 4.640 0.000 0.000 0.233 323 D C 0.124 176.476 176.300 0.087 0.000 1.155 323 D CA 1.362 55.414 54.000 0.087 0.000 0.667 323 D CB -1.091 39.809 40.800 0.166 0.000 1.060 323 D HN 0.807 nan 8.370 nan 0.000 0.427 324 Y N -4.440 115.868 120.300 0.014 0.000 4.929 324 Y HA -0.365 4.185 4.550 0.000 0.000 0.253 324 Y C 1.160 177.066 175.900 0.010 0.000 0.946 324 Y CA 0.857 58.953 58.100 -0.007 0.000 1.905 324 Y CB -1.608 36.848 38.460 -0.006 0.000 1.400 324 Y HN 0.425 nan 8.280 nan 0.000 0.531 325 A N 0.933 123.830 122.820 0.127 0.000 2.295 325 A HA 0.512 4.832 4.320 0.000 0.000 0.318 325 A C 0.092 177.721 177.584 0.074 0.000 1.134 325 A CA -0.428 51.666 52.037 0.095 0.000 0.827 325 A CB 0.689 19.736 19.000 0.078 0.000 1.136 325 A HN 0.301 nan 8.150 nan 0.000 0.493 326 E N 1.838 122.077 120.200 0.066 0.000 2.129 326 E HA 0.305 4.655 4.350 0.000 0.000 0.283 326 E C -0.882 175.756 176.600 0.064 0.000 1.080 326 E CA -0.351 56.088 56.400 0.065 0.000 0.867 326 E CB 0.229 29.960 29.700 0.053 0.000 1.056 326 E HN 0.434 nan 8.360 nan 0.000 0.404 327 I N 3.387 124.017 120.570 0.101 0.000 2.336 327 I HA 0.150 4.320 4.170 0.000 0.000 0.292 327 I C 0.305 176.498 176.117 0.126 0.000 0.991 327 I CA -0.529 60.821 61.300 0.083 0.000 1.227 327 I CB 1.314 39.390 38.000 0.127 0.000 1.366 327 I HN 0.357 nan 8.210 nan 0.000 0.466 328 S N 6.238 121.931 115.700 -0.011 0.000 2.513 328 S HA 0.552 5.022 4.470 0.000 0.000 0.276 328 S C -0.520 173.975 174.600 -0.175 0.000 1.254 328 S CA -0.197 57.995 58.200 -0.013 0.000 1.053 328 S CB 0.312 63.475 63.200 -0.061 0.000 0.958 328 S HN 0.248 nan 8.310 nan 0.000 0.491 329 F N 2.352 122.169 119.950 -0.221 0.000 2.508 329 F HA 0.479 5.006 4.527 0.000 0.000 0.325 329 F C 0.319 175.887 175.800 -0.386 0.000 1.090 329 F CA -0.988 56.751 58.000 -0.434 0.000 0.945 329 F CB 1.220 39.816 39.000 -0.675 0.000 1.156 329 F HN 0.236 nan 8.300 nan 0.000 0.463 330 M N 4.613 123.920 119.600 -0.489 0.000 2.120 330 M HA 0.283 4.763 4.480 0.000 0.000 0.354 330 M C -0.810 175.423 176.300 -0.112 0.000 1.287 330 M CA -0.181 54.873 55.300 -0.410 0.000 1.103 330 M CB 0.834 33.054 32.600 -0.634 0.000 1.623 330 M HN 0.436 nan 8.290 nan 0.000 0.471 331 L N 4.592 125.826 121.223 0.018 0.000 2.298 331 L HA 0.452 4.792 4.340 0.000 0.000 0.284 331 L C -1.836 175.016 176.870 -0.030 0.000 1.013 331 L CA -0.374 54.608 54.840 0.237 0.000 0.824 331 L CB 1.092 43.290 42.059 0.231 0.000 1.221 331 L HN 0.717 nan 8.230 nan 0.000 0.418 332 W N 4.584 125.987 121.300 0.173 0.000 2.532 332 W HA 0.537 5.197 4.660 0.000 0.000 0.321 332 W C -0.448 176.117 176.519 0.077 0.000 1.037 332 W CA -0.268 57.143 57.345 0.109 0.000 1.220 332 W CB 1.802 31.336 29.460 0.124 0.000 1.361 332 W HN 0.399 nan 8.180 nan 0.000 0.468 333 C N 2.603 122.029 119.300 0.211 0.000 2.779 333 C HA 0.763 5.223 4.460 0.000 0.000 0.314 333 C C -0.389 174.590 174.990 -0.018 0.000 1.231 333 C CA -1.244 57.810 59.018 0.061 0.000 1.652 333 C CB 2.001 29.732 27.740 -0.015 0.000 2.198 333 C HN 0.619 nan 8.230 nan 0.000 0.483 334 K N 0.973 121.220 120.400 -0.255 0.000 2.535 334 K HA 0.290 4.610 4.320 0.000 0.000 0.250 334 K C -1.065 175.229 176.600 -0.509 0.000 0.948 334 K CA -0.198 55.908 56.287 -0.302 0.000 0.796 334 K CB 0.929 33.299 32.500 -0.216 0.000 1.216 334 K HN 0.845 nan 8.250 nan 0.000 0.432 335 D N 2.900 123.166 120.400 -0.224 0.000 2.837 335 D HA -0.190 4.450 4.640 0.000 0.000 0.230 335 D C 0.602 176.821 176.300 -0.134 0.000 1.152 335 D CA 1.831 55.749 54.000 -0.137 0.000 0.736 335 D CB -1.203 39.564 40.800 -0.055 0.000 1.084 335 D HN 1.107 nan 8.370 nan 0.000 0.429 336 G N 0.101 108.808 108.800 -0.155 0.000 2.155 336 G HA2 -0.338 3.622 3.960 0.000 0.000 0.257 336 G HA3 -0.338 3.622 3.960 0.000 0.000 0.257 336 G C 0.252 175.099 174.900 -0.088 0.000 0.983 336 G CA 0.923 45.962 45.100 -0.102 0.000 0.676 336 G HN 0.958 nan 8.290 nan 0.000 0.528 337 H N -1.680 117.355 119.070 -0.058 0.000 2.651 337 H HA 0.719 5.275 4.556 0.000 0.000 0.353 337 H C -0.241 175.069 175.328 -0.030 0.000 1.178 337 H CA -0.721 55.272 56.048 -0.093 0.000 1.224 337 H CB 1.824 31.543 29.762 -0.072 0.000 1.702 337 H HN 0.107 nan 8.280 nan 0.000 0.550 338 V N 2.307 122.327 119.914 0.177 0.000 2.530 338 V HA -0.021 4.099 4.120 0.000 0.000 0.282 338 V C 1.116 177.420 176.094 0.350 0.000 1.048 338 V CA -0.177 62.253 62.300 0.217 0.000 0.997 338 V CB 1.260 33.228 31.823 0.242 0.000 0.987 338 V HN 0.837 nan 8.190 nan 0.000 0.477 339 E N 1.912 122.290 120.200 0.297 0.000 2.045 339 E HA 0.085 4.435 4.350 0.000 0.000 0.190 339 E C 0.681 177.417 176.600 0.226 0.000 0.968 339 E CA 0.859 57.407 56.400 0.246 0.000 0.813 339 E CB 0.489 30.304 29.700 0.191 0.000 0.780 339 E HN 0.681 nan 8.360 nan 0.000 0.455 340 T N -0.995 113.782 114.554 0.371 0.000 2.853 340 T HA 0.495 4.845 4.350 0.000 0.000 0.311 340 T C -2.161 172.946 174.700 0.679 0.000 1.307 340 T CA -0.641 61.765 62.100 0.511 0.000 1.019 340 T CB 1.069 70.206 68.868 0.448 0.000 1.264 340 T HN 0.068 nan 8.240 nan 0.000 0.497 341 F N 5.019 125.270 119.950 0.501 0.000 2.787 341 F HA 0.621 5.148 4.527 0.000 0.000 0.340 341 F C -1.860 174.204 175.800 0.440 0.000 1.232 341 F CA -0.706 57.538 58.000 0.407 0.000 1.051 341 F CB 0.975 40.190 39.000 0.357 0.000 1.330 341 F HN 0.738 nan 8.300 nan 0.000 0.522 342 Y N 3.976 124.146 120.300 -0.216 0.000 2.571 342 Y HA 0.804 5.354 4.550 0.000 0.000 0.341 342 Y C -3.265 172.224 175.900 -0.684 0.000 1.076 342 Y CA -3.310 54.487 58.100 -0.505 0.000 1.029 342 Y CB 1.102 38.993 38.460 -0.950 0.000 1.308 342 Y HN 0.220 nan 8.280 nan 0.000 0.461 343 P HA 0.189 nan 4.420 nan 0.000 0.271 343 P C -0.218 176.792 177.300 -0.483 0.000 1.216 343 P CA -0.271 62.178 63.100 -1.085 0.000 0.771 343 P CB 1.117 32.348 31.700 -0.782 0.000 0.864 344 K N 2.084 122.209 120.400 -0.458 0.000 2.404 344 K HA 0.140 4.460 4.320 0.000 0.000 0.194 344 K C 0.090 176.619 176.600 -0.117 0.000 1.023 344 K CA -0.045 56.118 56.287 -0.206 0.000 1.094 344 K CB -0.415 31.966 32.500 -0.198 0.000 0.841 344 K HN 0.358 nan 8.250 nan 0.000 0.523 345 L N 0.000 121.134 121.223 -0.149 0.000 2.949 345 L HA 0.000 4.340 4.340 0.000 0.000 0.249 345 L CA 0.000 54.784 54.840 -0.094 0.000 0.813 345 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 345 L HN 0.000 nan 8.230 nan 0.000 0.502