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 2xnb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE XXGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.158 55.300 -0.236 0.000 0.988 1 M CB 0.000 32.532 32.600 -0.113 0.000 1.302 2 E N 0.399 120.568 120.200 -0.051 0.000 2.427 2 E HA 0.043 4.391 4.350 -0.003 0.000 0.196 2 E C 0.839 177.384 176.600 -0.092 0.000 1.028 2 E CA 0.915 57.282 56.400 -0.056 0.000 0.864 2 E CB -0.342 29.327 29.700 -0.052 0.000 0.813 2 E HN 0.600 nan 8.360 nan 0.000 0.514 3 N N -0.300 118.329 118.700 -0.118 0.000 2.461 3 N HA 0.020 4.758 4.740 -0.003 0.000 0.188 3 N C -0.865 174.264 175.510 -0.635 0.000 1.134 3 N CA 0.017 52.848 53.050 -0.365 0.000 0.878 3 N CB 0.302 38.526 38.487 -0.438 0.000 0.972 3 N HN -0.013 nan 8.380 nan 0.000 0.456 4 F N 0.376 120.254 119.950 -0.120 0.000 2.539 4 F HA 0.323 4.848 4.527 -0.003 0.000 0.318 4 F C -0.244 175.490 175.800 -0.110 0.000 1.135 4 F CA -0.946 56.986 58.000 -0.113 0.000 0.915 4 F CB 1.730 40.649 39.000 -0.135 0.000 1.176 4 F HN -0.205 nan 8.300 nan 0.000 0.440 5 Q N 4.013 123.849 119.800 0.060 0.000 2.331 5 Q HA 0.255 4.593 4.340 -0.003 0.000 0.257 5 Q C -0.685 175.323 176.000 0.015 0.000 0.957 5 Q CA -0.480 55.328 55.803 0.009 0.000 0.923 5 Q CB 1.268 29.997 28.738 -0.015 0.000 1.212 5 Q HN 0.588 nan 8.270 nan 0.000 0.443 6 K N 2.564 122.946 120.400 -0.031 0.000 2.383 6 K HA 0.040 4.359 4.320 -0.003 0.000 0.286 6 K C 0.923 177.525 176.600 0.003 0.000 1.051 6 K CA -0.085 56.175 56.287 -0.044 0.000 0.974 6 K CB 1.182 33.559 32.500 -0.205 0.000 0.968 6 K HN 0.461 nan 8.250 nan 0.000 0.475 7 V N 2.179 122.111 119.914 0.030 0.000 2.949 7 V HA 0.039 4.157 4.120 -0.003 0.000 0.245 7 V C 0.081 176.211 176.094 0.061 0.000 1.086 7 V CA 1.070 63.381 62.300 0.020 0.000 1.097 7 V CB -0.198 31.609 31.823 -0.027 0.000 0.762 7 V HN 0.970 nan 8.190 nan 0.000 0.470 8 E N -0.177 120.098 120.200 0.126 0.000 2.389 8 E HA 0.246 4.594 4.350 -0.003 0.000 0.281 8 E C -1.399 175.332 176.600 0.219 0.000 1.072 8 E CA -0.865 55.632 56.400 0.162 0.000 0.845 8 E CB 0.892 30.644 29.700 0.085 0.000 1.239 8 E HN 0.150 nan 8.360 nan 0.000 0.434 9 K N 2.542 123.033 120.400 0.152 0.000 2.349 9 K HA 0.224 4.542 4.320 -0.003 0.000 0.288 9 K C 0.823 177.385 176.600 -0.064 0.000 1.058 9 K CA -0.113 56.105 56.287 -0.114 0.000 0.953 9 K CB 0.349 32.778 32.500 -0.119 0.000 0.997 9 K HN 0.613 nan 8.250 nan 0.000 0.477 10 I N 0.351 120.868 120.570 -0.088 0.000 4.018 10 I HA 0.391 4.559 4.170 -0.003 0.000 0.337 10 I C 0.505 176.597 176.117 -0.041 0.000 1.327 10 I CA -0.471 60.825 61.300 -0.005 0.000 1.100 10 I CB 0.739 38.795 38.000 0.094 0.000 1.025 10 I HN 0.624 nan 8.210 nan 0.000 0.396 11 G N 1.920 110.659 108.800 -0.101 0.000 2.322 11 G HA2 0.312 4.270 3.960 -0.003 0.000 0.295 11 G HA3 0.312 4.270 3.960 -0.003 0.000 0.295 11 G C -2.112 172.724 174.900 -0.106 0.000 1.369 11 G CA -0.439 44.611 45.100 -0.084 0.000 0.821 11 G HN 0.249 nan 8.290 nan 0.000 0.536 12 E N -0.090 120.067 120.200 -0.073 0.000 2.248 12 E HA 0.563 4.912 4.350 -0.003 0.000 0.267 12 E C 0.146 176.714 176.600 -0.053 0.000 0.877 12 E CA -0.576 55.787 56.400 -0.062 0.000 0.759 12 E CB 1.501 31.170 29.700 -0.051 0.000 1.182 12 E HN 1.095 nan 8.360 nan 0.000 0.418 13 G N 2.516 111.306 108.800 -0.017 0.000 3.591 13 G HA2 0.159 4.117 3.960 -0.003 0.000 0.282 13 G HA3 0.159 4.117 3.960 -0.003 0.000 0.282 13 G C 0.754 175.524 174.900 -0.217 0.000 1.238 13 G CA 0.382 45.492 45.100 0.016 0.000 0.993 13 G HN 0.821 nan 8.290 nan 0.000 0.542 14 T N -1.209 113.181 114.554 -0.273 0.000 11.768 14 T HA -0.499 3.849 4.350 -0.003 0.000 0.418 14 T C 1.681 176.122 174.700 -0.432 0.000 1.447 14 T CA 2.256 64.107 62.100 -0.414 0.000 2.407 14 T CB -1.650 66.905 68.868 -0.522 0.000 2.876 14 T HN 0.574 nan 8.240 nan 0.000 0.925 15 Y N 2.869 123.163 120.300 -0.011 0.000 2.092 15 Y HA 0.472 5.020 4.550 -0.003 0.000 0.282 15 Y C 2.257 178.106 175.900 -0.084 0.000 1.126 15 Y CA 0.392 58.465 58.100 -0.045 0.000 1.111 15 Y CB -1.031 37.407 38.460 -0.036 0.000 0.987 15 Y HN 0.721 nan 8.280 nan 0.000 0.489 16 G N 0.131 109.033 108.800 0.170 0.000 2.491 16 G HA2 0.454 4.412 3.960 -0.003 0.000 0.327 16 G HA3 0.454 4.412 3.960 -0.003 0.000 0.327 16 G C -1.384 173.513 174.900 -0.005 0.000 1.189 16 G CA -0.534 44.588 45.100 0.037 0.000 0.956 16 G HN 0.162 nan 8.290 nan 0.000 0.491 17 V N 0.253 120.147 119.914 -0.034 0.000 2.481 17 V HA 0.593 4.711 4.120 -0.003 0.000 0.286 17 V C -0.349 175.701 176.094 -0.074 0.000 1.042 17 V CA -0.448 61.810 62.300 -0.071 0.000 0.928 17 V CB 1.374 33.169 31.823 -0.046 0.000 0.986 17 V HN 0.471 nan 8.190 nan 0.000 0.462 18 V N 7.576 127.383 119.914 -0.178 0.000 2.459 18 V HA 0.532 4.651 4.120 -0.003 0.000 0.295 18 V C -0.963 174.961 176.094 -0.284 0.000 1.029 18 V CA -0.621 61.626 62.300 -0.088 0.000 0.874 18 V CB 1.286 33.109 31.823 -0.001 0.000 0.985 18 V HN 0.841 nan 8.190 nan 0.000 0.438 19 Y N 1.972 122.324 120.300 0.087 0.000 2.446 19 Y HA 0.452 5.001 4.550 -0.003 0.000 0.345 19 Y C 0.358 176.293 175.900 0.058 0.000 0.984 19 Y CA -0.925 57.215 58.100 0.066 0.000 1.058 19 Y CB 1.756 40.245 38.460 0.049 0.000 1.220 19 Y HN 0.530 nan 8.280 nan 0.000 0.455 20 K N 2.370 122.862 120.400 0.154 0.000 2.416 20 K HA 0.609 4.927 4.320 -0.003 0.000 0.283 20 K C -0.930 175.669 176.600 -0.001 0.000 1.037 20 K CA 0.114 56.378 56.287 -0.038 0.000 0.995 20 K CB 0.155 32.499 32.500 -0.261 0.000 0.938 20 K HN 0.833 nan 8.250 nan 0.000 0.475 21 A N 4.408 127.211 122.820 -0.028 0.000 2.587 21 A HA 0.486 4.804 4.320 -0.003 0.000 0.293 21 A C -1.427 176.197 177.584 0.065 0.000 1.087 21 A CA -0.908 51.156 52.037 0.046 0.000 0.692 21 A CB 1.492 20.549 19.000 0.096 0.000 1.291 21 A HN 0.833 nan 8.150 nan 0.000 0.407 22 R N 1.738 122.293 120.500 0.091 0.000 2.393 22 R HA 0.271 4.609 4.340 -0.003 0.000 0.315 22 R C -0.956 175.377 176.300 0.055 0.000 0.952 22 R CA -0.631 55.504 56.100 0.057 0.000 0.842 22 R CB 0.825 31.122 30.300 -0.005 0.000 1.163 22 R HN 0.786 nan 8.270 nan 0.000 0.450 23 N N 3.782 122.493 118.700 0.019 0.000 2.427 23 N HA -0.033 4.705 4.740 -0.003 0.000 0.269 23 N C 0.114 175.476 175.510 -0.247 0.000 1.235 23 N CA 0.461 53.336 53.050 -0.291 0.000 0.934 23 N CB 0.987 39.344 38.487 -0.216 0.000 1.121 23 N HN 0.622 nan 8.380 nan 0.000 0.480 24 K N 2.851 123.071 120.400 -0.299 0.000 2.152 24 K HA -0.125 4.193 4.320 -0.003 0.000 0.206 24 K C 1.674 178.178 176.600 -0.160 0.000 1.048 24 K CA 0.939 57.114 56.287 -0.186 0.000 0.933 24 K CB 0.207 32.600 32.500 -0.177 0.000 0.721 24 K HN 0.490 nan 8.250 nan 0.000 0.447 25 L N 0.304 121.407 121.223 -0.201 0.000 2.013 25 L HA -0.132 4.206 4.340 -0.003 0.000 0.204 25 L C 2.290 179.096 176.870 -0.106 0.000 1.081 25 L CA 1.696 56.452 54.840 -0.141 0.000 0.751 25 L CB -0.310 41.658 42.059 -0.151 0.000 0.901 25 L HN 0.261 nan 8.230 nan 0.000 0.440 26 T N -3.098 111.389 114.554 -0.112 0.000 3.169 26 T HA 0.150 4.498 4.350 -0.003 0.000 0.250 26 T C 1.468 176.144 174.700 -0.039 0.000 1.111 26 T CA 0.392 62.455 62.100 -0.061 0.000 1.010 26 T CB -0.078 68.763 68.868 -0.043 0.000 0.984 26 T HN 0.638 nan 8.240 nan 0.000 0.537 27 G N 1.284 110.054 108.800 -0.050 0.000 2.391 27 G HA2 -0.383 3.575 3.960 -0.003 0.000 0.261 27 G HA3 -0.383 3.575 3.960 -0.003 0.000 0.261 27 G C 0.120 175.019 174.900 -0.002 0.000 0.985 27 G CA 0.818 45.901 45.100 -0.028 0.000 0.638 27 G HN 0.810 nan 8.290 nan 0.000 0.562 28 E N 0.536 120.744 120.200 0.014 0.000 2.452 28 E HA 0.373 4.721 4.350 -0.003 0.000 0.261 28 E C 0.767 177.405 176.600 0.063 0.000 0.987 28 E CA 0.320 56.750 56.400 0.051 0.000 0.926 28 E CB 0.972 30.716 29.700 0.073 0.000 0.934 28 E HN 1.128 nan 8.360 nan 0.000 0.452 29 V N 4.496 124.442 119.914 0.054 0.000 2.539 29 V HA 0.757 4.876 4.120 -0.003 0.000 0.292 29 V C -0.309 175.831 176.094 0.078 0.000 1.045 29 V CA -0.072 62.235 62.300 0.012 0.000 0.945 29 V CB 1.183 32.938 31.823 -0.113 0.000 0.993 29 V HN 0.573 nan 8.190 nan 0.000 0.464 30 V N 2.214 122.171 119.914 0.071 0.000 3.188 30 V HA 0.986 5.104 4.120 -0.003 0.000 0.305 30 V C -0.035 176.172 176.094 0.188 0.000 1.232 30 V CA -0.573 61.833 62.300 0.176 0.000 1.043 30 V CB 1.296 33.213 31.823 0.157 0.000 1.068 30 V HN 1.735 nan 8.190 nan 0.000 0.439 31 A N 3.033 126.035 122.820 0.304 0.000 2.260 31 A HA 0.754 5.072 4.320 -0.003 0.000 0.308 31 A C -0.515 177.213 177.584 0.241 0.000 1.254 31 A CA -0.507 51.718 52.037 0.313 0.000 0.874 31 A CB 0.544 19.754 19.000 0.350 0.000 1.153 31 A HN 1.053 nan 8.150 nan 0.000 0.527 32 L N 3.217 124.543 121.223 0.172 0.000 2.265 32 L HA 0.403 4.742 4.340 -0.003 0.000 0.289 32 L C -0.132 176.879 176.870 0.235 0.000 1.033 32 L CA -0.241 54.658 54.840 0.100 0.000 0.814 32 L CB 1.166 43.223 42.059 -0.003 0.000 1.203 32 L HN 0.802 nan 8.230 nan 0.000 0.423 33 K N 5.385 125.927 120.400 0.236 0.000 2.265 33 K HA 0.240 4.558 4.320 -0.003 0.000 0.267 33 K C -0.547 176.140 176.600 0.146 0.000 0.994 33 K CA -0.638 55.787 56.287 0.230 0.000 0.860 33 K CB 1.035 33.728 32.500 0.323 0.000 1.099 33 K HN 0.349 nan 8.250 nan 0.000 0.448 34 K N 6.417 126.875 120.400 0.096 0.000 2.281 34 K HA 0.250 4.568 4.320 -0.003 0.000 0.272 34 K C -0.765 175.708 176.600 -0.211 0.000 1.048 34 K CA -0.542 55.629 56.287 -0.193 0.000 0.898 34 K CB 0.541 32.971 32.500 -0.118 0.000 1.128 34 K HN 0.647 nan 8.250 nan 0.000 0.460 35 I N 5.530 125.932 120.570 -0.279 0.000 2.371 35 I HA 0.123 4.291 4.170 -0.003 0.000 0.290 35 I C 0.765 176.718 176.117 -0.273 0.000 1.028 35 I CA -0.443 60.735 61.300 -0.204 0.000 1.345 35 I CB 0.729 38.613 38.000 -0.192 0.000 1.407 35 I HN 0.456 nan 8.210 nan 0.000 0.501 36 R N 7.061 127.420 120.500 -0.235 0.000 2.446 36 R HA 0.224 4.562 4.340 -0.003 0.000 0.314 36 R C -1.134 174.989 176.300 -0.295 0.000 1.003 36 R CA -0.148 55.786 56.100 -0.276 0.000 1.018 36 R CB 0.108 30.267 30.300 -0.236 0.000 0.945 36 R HN 0.547 nan 8.270 nan 0.000 0.419 37 L N 3.542 124.594 121.223 -0.285 0.000 2.290 37 L HA 0.039 4.377 4.340 -0.003 0.000 0.284 37 L C 1.042 177.772 176.870 -0.233 0.000 1.078 37 L CA -0.219 54.424 54.840 -0.329 0.000 0.815 37 L CB 1.267 43.183 42.059 -0.239 0.000 1.162 37 L HN 0.801 nan 8.230 nan 0.000 0.435 38 D N 1.187 121.421 120.400 -0.277 0.000 2.332 38 D HA -0.212 4.426 4.640 -0.003 0.000 0.209 38 D C 1.158 177.418 176.300 -0.066 0.000 0.988 38 D CA 1.124 55.048 54.000 -0.126 0.000 0.912 38 D CB 0.147 40.902 40.800 -0.076 0.000 0.899 38 D HN 0.746 nan 8.370 nan 0.000 0.477 39 T N -0.592 113.913 114.554 -0.082 0.000 4.096 39 T HA -0.220 4.128 4.350 -0.003 0.000 0.343 39 T C -0.296 174.400 174.700 -0.006 0.000 0.756 39 T CA 1.139 63.217 62.100 -0.036 0.000 1.914 39 T CB -0.913 67.943 68.868 -0.020 0.000 1.873 39 T HN 0.263 nan 8.240 nan 0.000 0.850 44 V N 3.544 123.519 119.914 0.102 0.000 2.378 44 V HA 0.505 4.623 4.120 -0.003 0.000 0.288 44 V C -2.119 174.047 176.094 0.121 0.000 1.016 44 V CA -1.237 61.104 62.300 0.069 0.000 0.840 44 V CB 1.309 33.034 31.823 -0.163 0.000 0.994 44 V HN 0.404 nan 8.190 nan 0.000 0.431 45 P HA -0.008 nan 4.420 nan 0.000 0.265 45 P C 0.841 178.148 177.300 0.013 0.000 1.167 45 P CA 0.484 63.653 63.100 0.116 0.000 0.760 45 P CB 0.496 32.280 31.700 0.140 0.000 0.783 46 S N 0.644 116.340 115.700 -0.006 0.000 2.425 46 S HA -0.097 4.371 4.470 -0.003 0.000 0.225 46 S C 1.844 176.403 174.600 -0.068 0.000 1.024 46 S CA 1.132 59.321 58.200 -0.017 0.000 0.951 46 S CB -0.799 62.405 63.200 0.007 0.000 0.796 46 S HN 0.489 nan 8.310 nan 0.000 0.498 47 T N 2.941 117.438 114.554 -0.095 0.000 2.624 47 T HA -0.185 4.163 4.350 -0.003 0.000 0.268 47 T C 2.147 176.713 174.700 -0.224 0.000 1.041 47 T CA 1.756 63.771 62.100 -0.142 0.000 1.159 47 T CB -0.671 68.106 68.868 -0.152 0.000 0.863 47 T HN 0.553 nan 8.240 nan 0.000 0.434 48 A N 1.056 123.663 122.820 -0.356 0.000 1.933 48 A HA -0.045 4.273 4.320 -0.003 0.000 0.218 48 A C 2.208 179.631 177.584 -0.269 0.000 1.175 48 A CA 1.119 52.838 52.037 -0.530 0.000 0.628 48 A CB -0.576 17.768 19.000 -1.093 0.000 0.814 48 A HN 0.439 nan 8.150 nan 0.000 0.444 49 I N -0.350 120.114 120.570 -0.177 0.000 2.179 49 I HA -0.175 3.994 4.170 -0.003 0.000 0.242 49 I C 2.475 178.534 176.117 -0.098 0.000 1.088 49 I CA 1.513 62.737 61.300 -0.126 0.000 1.357 49 I CB -1.199 36.748 38.000 -0.088 0.000 1.051 49 I HN 0.334 nan 8.210 nan 0.000 0.409 50 R N 0.038 120.483 120.500 -0.092 0.000 2.193 50 R HA -0.121 4.217 4.340 -0.003 0.000 0.213 50 R C 2.046 178.293 176.300 -0.089 0.000 1.055 50 R CA 0.512 56.568 56.100 -0.073 0.000 0.995 50 R CB -0.003 30.262 30.300 -0.058 0.000 0.893 50 R HN 0.231 nan 8.270 nan 0.000 0.459 51 E N 0.544 120.670 120.200 -0.124 0.000 2.072 51 E HA -0.069 4.279 4.350 -0.003 0.000 0.190 51 E C 1.627 178.151 176.600 -0.128 0.000 0.982 51 E CA 0.838 57.159 56.400 -0.132 0.000 0.803 51 E CB 0.105 29.696 29.700 -0.182 0.000 0.755 51 E HN 0.071 nan 8.360 nan 0.000 0.453 52 I N 0.437 120.925 120.570 -0.136 0.000 2.315 52 I HA -0.194 3.975 4.170 -0.003 0.000 0.248 52 I C 2.173 178.228 176.117 -0.104 0.000 1.117 52 I CA 0.993 62.219 61.300 -0.124 0.000 1.404 52 I CB -1.223 36.708 38.000 -0.116 0.000 1.071 52 I HN 0.040 nan 8.210 nan 0.000 0.419 53 S N 1.125 116.774 115.700 -0.084 0.000 2.368 53 S HA -0.194 4.274 4.470 -0.003 0.000 0.226 53 S C 2.110 176.672 174.600 -0.064 0.000 1.044 53 S CA 1.440 59.602 58.200 -0.064 0.000 1.062 53 S CB -0.428 62.743 63.200 -0.047 0.000 0.931 53 S HN 0.382 nan 8.310 nan 0.000 0.440 54 L N 1.058 122.241 121.223 -0.067 0.000 2.129 54 L HA -0.159 4.180 4.340 -0.003 0.000 0.212 54 L C 2.176 179.001 176.870 -0.076 0.000 1.087 54 L CA 0.988 55.790 54.840 -0.063 0.000 0.757 54 L CB -0.591 41.432 42.059 -0.060 0.000 0.896 54 L HN 0.325 nan 8.230 nan 0.000 0.434 55 L N -0.506 120.656 121.223 -0.101 0.000 2.201 55 L HA -0.172 4.166 4.340 -0.003 0.000 0.212 55 L C 2.484 179.301 176.870 -0.090 0.000 1.105 55 L CA 1.078 55.842 54.840 -0.127 0.000 0.775 55 L CB -0.439 41.512 42.059 -0.181 0.000 0.913 55 L HN 0.270 nan 8.230 nan 0.000 0.440 56 K N -0.004 120.349 120.400 -0.077 0.000 2.280 56 K HA -0.209 4.109 4.320 -0.003 0.000 0.202 56 K C 1.643 178.225 176.600 -0.030 0.000 1.047 56 K CA 0.989 57.241 56.287 -0.058 0.000 0.942 56 K CB 0.090 32.556 32.500 -0.057 0.000 0.739 56 K HN 0.102 nan 8.250 nan 0.000 0.457 57 E N 0.739 120.922 120.200 -0.028 0.000 2.474 57 E HA 0.004 4.352 4.350 -0.003 0.000 0.195 57 E C -0.199 176.410 176.600 0.015 0.000 1.039 57 E CA -0.022 56.373 56.400 -0.008 0.000 0.881 57 E CB 0.273 29.966 29.700 -0.013 0.000 0.970 57 E HN 0.018 nan 8.360 nan 0.000 0.486 58 L N 2.016 123.250 121.223 0.018 0.000 2.422 58 L HA 0.396 4.734 4.340 -0.003 0.000 0.256 58 L C -1.273 175.702 176.870 0.175 0.000 1.202 58 L CA 0.051 54.961 54.840 0.116 0.000 1.119 58 L CB -0.270 41.828 42.059 0.065 0.000 1.383 58 L HN -0.051 nan 8.230 nan 0.000 0.411 59 N N 2.098 120.866 118.700 0.113 0.000 2.400 59 N HA 0.542 5.280 4.740 -0.003 0.000 0.288 59 N C -1.316 174.072 175.510 -0.203 0.000 1.024 59 N CA -0.712 52.336 53.050 -0.003 0.000 0.894 59 N CB 1.070 39.548 38.487 -0.015 0.000 1.173 59 N HN 0.488 nan 8.380 nan 0.000 0.487 60 H N 1.046 119.942 119.070 -0.289 0.000 3.085 60 H HA 0.245 4.799 4.556 -0.003 0.000 0.356 60 H C -2.298 172.910 175.328 -0.201 0.000 1.178 60 H CA -1.584 54.205 56.048 -0.431 0.000 1.214 60 H CB 1.882 31.212 29.762 -0.719 0.000 1.881 60 H HN 0.312 nan 8.280 nan 0.000 0.538 61 P HA -0.136 nan 4.420 nan 0.000 0.219 61 P C -0.210 177.074 177.300 -0.026 0.000 1.144 61 P CA 1.601 64.560 63.100 -0.235 0.000 0.806 61 P CB 0.158 31.657 31.700 -0.336 0.000 0.771 62 N N -1.849 116.979 118.700 0.213 0.000 2.204 62 N HA 0.214 4.952 4.740 -0.003 0.000 0.219 62 N C -0.114 175.465 175.510 0.114 0.000 1.151 62 N CA -0.128 53.016 53.050 0.157 0.000 0.867 62 N CB 0.340 38.923 38.487 0.159 0.000 1.043 62 N HN 0.113 nan 8.380 nan 0.000 0.516 63 I N 1.052 121.714 120.570 0.153 0.000 2.378 63 I HA 0.223 4.391 4.170 -0.003 0.000 0.291 63 I C -0.137 176.067 176.117 0.145 0.000 0.992 63 I CA -1.044 60.369 61.300 0.189 0.000 1.154 63 I CB 1.999 40.172 38.000 0.288 0.000 1.315 63 I HN -0.215 nan 8.210 nan 0.000 0.448 64 V N 6.217 126.213 119.914 0.138 0.000 2.557 64 V HA -0.093 4.025 4.120 -0.003 0.000 0.301 64 V C 0.518 176.732 176.094 0.201 0.000 1.026 64 V CA 0.072 62.437 62.300 0.107 0.000 1.137 64 V CB 0.394 32.223 31.823 0.010 0.000 0.917 64 V HN 0.630 nan 8.190 nan 0.000 0.484 65 K N 5.836 126.339 120.400 0.172 0.000 2.378 65 K HA 0.197 4.515 4.320 -0.003 0.000 0.288 65 K C -0.580 176.147 176.600 0.211 0.000 1.057 65 K CA -0.316 56.062 56.287 0.152 0.000 0.971 65 K CB 0.468 33.019 32.500 0.084 0.000 0.975 65 K HN 0.466 nan 8.250 nan 0.000 0.475 66 L N 6.583 127.894 121.223 0.147 0.000 2.456 66 L HA 0.089 4.427 4.340 -0.003 0.000 0.277 66 L C 0.087 176.891 176.870 -0.109 0.000 1.124 66 L CA 0.234 55.016 54.840 -0.096 0.000 0.880 66 L CB 0.191 42.155 42.059 -0.159 0.000 1.192 66 L HN 0.842 nan 8.230 nan 0.000 0.463 67 L N 3.530 124.670 121.223 -0.138 0.000 2.145 67 L HA 0.288 4.627 4.340 -0.003 0.000 0.201 67 L C 0.387 177.218 176.870 -0.065 0.000 1.075 67 L CA 1.023 55.831 54.840 -0.053 0.000 0.773 67 L CB -0.393 41.663 42.059 -0.006 0.000 0.936 67 L HN 0.631 nan 8.230 nan 0.000 0.451 68 D N -1.821 118.508 120.400 -0.119 0.000 2.736 68 D HA 0.358 4.996 4.640 -0.003 0.000 0.223 68 D C -1.225 174.994 176.300 -0.135 0.000 1.231 68 D CA -0.266 53.685 54.000 -0.083 0.000 0.818 68 D CB 3.267 44.060 40.800 -0.010 0.000 1.587 68 D HN -0.370 nan 8.370 nan 0.000 0.463 69 V N 2.034 121.896 119.914 -0.087 0.000 2.427 69 V HA 0.446 4.564 4.120 -0.003 0.000 0.286 69 V C 0.239 176.341 176.094 0.014 0.000 1.034 69 V CA -0.556 61.705 62.300 -0.065 0.000 0.893 69 V CB 1.547 33.331 31.823 -0.065 0.000 0.982 69 V HN 0.391 nan 8.190 nan 0.000 0.452 70 I N 4.665 125.274 120.570 0.065 0.000 2.460 70 I HA 0.319 4.487 4.170 -0.003 0.000 0.277 70 I C -0.058 176.189 176.117 0.217 0.000 1.057 70 I CA -0.216 61.159 61.300 0.126 0.000 1.179 70 I CB 0.467 38.541 38.000 0.123 0.000 1.329 70 I HN 0.682 nan 8.210 nan 0.000 0.478 71 H N 6.419 125.523 119.070 0.056 0.000 2.724 71 H HA 0.402 4.956 4.556 -0.003 0.000 0.278 71 H C -0.750 174.610 175.328 0.054 0.000 1.159 71 H CA -0.287 55.792 56.048 0.052 0.000 1.254 71 H CB 0.708 30.486 29.762 0.027 0.000 1.412 71 H HN 0.609 nan 8.280 nan 0.000 0.488 72 T N 1.749 116.323 114.554 0.032 0.000 2.952 72 T HA 0.264 4.613 4.350 -0.003 0.000 0.305 72 T C 0.011 174.697 174.700 -0.023 0.000 1.064 72 T CA -0.668 61.399 62.100 -0.056 0.000 1.008 72 T CB 2.646 71.523 68.868 0.014 0.000 1.078 72 T HN 0.818 nan 8.240 nan 0.000 0.459 73 E N 1.567 121.722 120.200 -0.074 0.000 3.304 73 E HA -0.402 3.947 4.350 -0.003 0.000 0.365 73 E C 0.963 177.549 176.600 -0.023 0.000 1.512 73 E CA 1.244 57.621 56.400 -0.039 0.000 1.642 73 E CB -1.117 28.588 29.700 0.008 0.000 1.738 73 E HN 0.808 nan 8.360 nan 0.000 0.483 74 N N 1.332 120.052 118.700 0.032 0.000 2.205 74 N HA -0.137 4.602 4.740 -0.003 0.000 0.186 74 N C -0.160 175.427 175.510 0.128 0.000 1.015 74 N CA 1.102 54.189 53.050 0.060 0.000 0.862 74 N CB 0.146 38.655 38.487 0.037 0.000 0.986 74 N HN 0.093 nan 8.380 nan 0.000 0.429 75 K N 0.655 121.146 120.400 0.152 0.000 2.221 75 K HA 0.367 4.686 4.320 -0.003 0.000 0.243 75 K C -0.670 176.035 176.600 0.174 0.000 0.968 75 K CA -0.614 55.727 56.287 0.091 0.000 0.846 75 K CB 2.256 34.803 32.500 0.078 0.000 1.141 75 K HN -0.003 nan 8.250 nan 0.000 0.434 76 L N 2.981 124.142 121.223 -0.102 0.000 2.342 76 L HA 0.399 4.737 4.340 -0.003 0.000 0.276 76 L C -1.497 175.182 176.870 -0.318 0.000 0.997 76 L CA -0.738 54.032 54.840 -0.116 0.000 0.838 76 L CB 0.610 42.568 42.059 -0.169 0.000 1.224 76 L HN 0.549 nan 8.230 nan 0.000 0.416 77 Y N 4.237 124.515 120.300 -0.037 0.000 2.409 77 Y HA 0.524 5.073 4.550 -0.003 0.000 0.339 77 Y C -0.134 175.683 175.900 -0.137 0.000 1.033 77 Y CA -0.698 57.353 58.100 -0.082 0.000 1.094 77 Y CB 2.129 40.523 38.460 -0.110 0.000 1.210 77 Y HN 0.352 nan 8.280 nan 0.000 0.456 78 L N 3.660 124.864 121.223 -0.031 0.000 2.322 78 L HA 0.644 4.982 4.340 -0.003 0.000 0.281 78 L C -1.113 175.531 176.870 -0.378 0.000 1.014 78 L CA -1.095 53.579 54.840 -0.277 0.000 0.815 78 L CB 1.583 43.456 42.059 -0.310 0.000 1.247 78 L HN 0.330 nan 8.230 nan 0.000 0.421 79 V N 3.483 123.106 119.914 -0.485 0.000 2.350 79 V HA 0.422 4.540 4.120 -0.003 0.000 0.285 79 V C -0.376 175.490 176.094 -0.380 0.000 1.014 79 V CA -0.414 61.676 62.300 -0.349 0.000 0.831 79 V CB 1.041 32.690 31.823 -0.290 0.000 1.000 79 V HN 0.387 nan 8.190 nan 0.000 0.433 80 F N 2.131 122.085 119.950 0.007 0.000 2.432 80 F HA 0.476 5.001 4.527 -0.002 0.000 0.329 80 F C 0.991 176.832 175.800 0.068 0.000 1.076 80 F CA -1.035 56.986 58.000 0.033 0.000 1.018 80 F CB 1.001 40.023 39.000 0.036 0.000 1.201 80 F HN 0.656 nan 8.300 nan 0.000 0.489 81 E N 1.168 121.518 120.200 0.249 0.000 2.508 81 E HA -0.079 4.270 4.350 -0.003 0.000 0.266 81 E C -1.216 175.522 176.600 0.231 0.000 1.010 81 E CA -0.172 56.348 56.400 0.201 0.000 0.955 81 E CB 0.458 30.240 29.700 0.138 0.000 0.946 81 E HN 0.478 nan 8.360 nan 0.000 0.454 82 F N 3.144 123.135 119.950 0.068 0.000 2.408 82 F HA 0.438 4.964 4.527 -0.003 0.000 0.344 82 F C -1.221 174.579 175.800 -0.001 0.000 1.112 82 F CA -0.870 57.139 58.000 0.015 0.000 1.096 82 F CB 0.713 39.699 39.000 -0.022 0.000 1.129 82 F HN 0.411 nan 8.300 nan 0.000 0.486 83 L N 5.662 126.434 121.223 -0.751 0.000 2.333 83 L HA 0.338 4.677 4.340 -0.003 0.000 0.269 83 L C 0.996 177.295 176.870 -0.950 0.000 1.010 83 L CA -0.545 53.966 54.840 -0.548 0.000 0.818 83 L CB 1.706 43.589 42.059 -0.293 0.000 1.306 83 L HN 0.603 nan 8.230 nan 0.000 0.430 84 H N 0.882 119.663 119.070 -0.482 0.000 2.551 84 H HA 0.116 4.670 4.556 -0.003 0.000 0.266 84 H C -0.435 174.774 175.328 -0.199 0.000 0.964 84 H CA 0.450 56.306 56.048 -0.320 0.000 1.180 84 H CB 0.758 30.497 29.762 -0.038 0.000 1.408 84 H HN 0.619 nan 8.280 nan 0.000 0.563 85 Q N 0.321 120.039 119.800 -0.137 0.000 2.687 85 Q HA 0.198 4.536 4.340 -0.003 0.000 0.295 85 Q C -1.702 174.233 176.000 -0.108 0.000 0.920 85 Q CA -1.064 54.692 55.803 -0.078 0.000 0.766 85 Q CB 1.507 30.258 28.738 0.021 0.000 1.467 85 Q HN 0.004 nan 8.270 nan 0.000 0.415 86 D N 0.347 120.708 120.400 -0.064 0.000 2.388 86 D HA 0.182 4.820 4.640 -0.003 0.000 0.254 86 D C 0.528 176.818 176.300 -0.016 0.000 1.111 86 D CA -0.847 53.111 54.000 -0.071 0.000 0.993 86 D CB 1.086 41.845 40.800 -0.069 0.000 1.118 86 D HN 0.523 nan 8.370 nan 0.000 0.502 87 L N 0.244 121.445 121.223 -0.038 0.000 2.156 87 L HA -0.023 4.315 4.340 -0.003 0.000 0.208 87 L C 2.066 178.997 176.870 0.102 0.000 1.095 87 L CA 1.728 56.590 54.840 0.037 0.000 0.770 87 L CB -0.879 41.158 42.059 -0.036 0.000 0.914 87 L HN 0.566 nan 8.230 nan 0.000 0.439 88 K N 0.130 120.553 120.400 0.037 0.000 2.113 88 K HA -0.260 4.058 4.320 -0.003 0.000 0.208 88 K C 2.244 178.890 176.600 0.077 0.000 1.047 88 K CA 1.919 58.236 56.287 0.049 0.000 0.928 88 K CB -0.241 32.265 32.500 0.010 0.000 0.716 88 K HN 0.329 nan 8.250 nan 0.000 0.446 89 K N -1.092 119.362 120.400 0.090 0.000 2.103 89 K HA -0.096 4.222 4.320 -0.003 0.000 0.204 89 K C 1.932 178.627 176.600 0.159 0.000 1.052 89 K CA 1.043 57.393 56.287 0.105 0.000 0.945 89 K CB -0.213 32.345 32.500 0.096 0.000 0.722 89 K HN 0.168 nan 8.250 nan 0.000 0.443 90 F N 1.534 121.509 119.950 0.041 0.000 2.146 90 F HA -0.124 4.402 4.527 -0.002 0.000 0.298 90 F C 1.978 177.820 175.800 0.070 0.000 1.096 90 F CA 1.350 59.389 58.000 0.065 0.000 1.275 90 F CB -0.088 38.965 39.000 0.088 0.000 1.008 90 F HN -0.017 nan 8.300 nan 0.000 0.480 91 M N -0.168 119.454 119.600 0.038 0.000 2.067 91 M HA -0.221 4.258 4.480 -0.003 0.000 0.260 91 M C 1.865 178.133 176.300 -0.053 0.000 1.069 91 M CA 1.905 57.180 55.300 -0.041 0.000 1.117 91 M CB -0.756 31.878 32.600 0.055 0.000 1.334 91 M HN 0.037 nan 8.290 nan 0.000 0.407 92 D N 0.911 121.313 120.400 0.004 0.000 2.160 92 D HA -0.193 4.445 4.640 -0.003 0.000 0.189 92 D C 1.827 178.112 176.300 -0.026 0.000 1.003 92 D CA 2.012 56.014 54.000 0.004 0.000 0.846 92 D CB -0.472 40.347 40.800 0.033 0.000 0.949 92 D HN 0.383 nan 8.370 nan 0.000 0.446 93 A N 0.009 122.812 122.820 -0.028 0.000 2.076 93 A HA -0.105 4.213 4.320 -0.003 0.000 0.220 93 A C 2.119 179.627 177.584 -0.126 0.000 1.160 93 A CA 1.545 53.556 52.037 -0.043 0.000 0.653 93 A CB -0.151 18.861 19.000 0.021 0.000 0.801 93 A HN 0.170 nan 8.150 nan 0.000 0.455 94 S N -1.054 114.513 115.700 -0.222 0.000 2.557 94 S HA 0.409 4.878 4.470 -0.003 0.000 0.223 94 S C 1.681 176.189 174.600 -0.153 0.000 0.969 94 S CA 0.299 58.338 58.200 -0.267 0.000 0.927 94 S CB 0.330 63.228 63.200 -0.504 0.000 0.806 94 S HN 0.716 nan 8.310 nan 0.000 0.489 95 A N 1.323 124.082 122.820 -0.101 0.000 2.014 95 A HA 0.115 4.433 4.320 -0.003 0.000 0.218 95 A C 1.807 179.356 177.584 -0.057 0.000 1.163 95 A CA 0.926 52.923 52.037 -0.066 0.000 0.652 95 A CB -0.397 18.579 19.000 -0.040 0.000 0.808 95 A HN 0.489 nan 8.150 nan 0.000 0.449 96 L N -0.635 120.554 121.223 -0.057 0.000 2.209 96 L HA -0.050 4.288 4.340 -0.003 0.000 0.207 96 L C 2.694 179.535 176.870 -0.048 0.000 1.094 96 L CA 1.635 56.447 54.840 -0.046 0.000 0.790 96 L CB -0.302 41.732 42.059 -0.040 0.000 0.932 96 L HN 0.595 nan 8.230 nan 0.000 0.447 97 T N -3.972 110.546 114.554 -0.060 0.000 3.018 97 T HA 0.412 4.760 4.350 -0.003 0.000 0.246 97 T C 1.002 175.669 174.700 -0.055 0.000 1.026 97 T CA 0.315 62.382 62.100 -0.055 0.000 1.081 97 T CB 0.473 69.305 68.868 -0.060 0.000 0.970 97 T HN 0.343 nan 8.240 nan 0.000 0.475 98 G N 1.597 110.353 108.800 -0.073 0.000 2.862 98 G HA2 -0.065 3.893 3.960 -0.003 0.000 0.686 98 G HA3 -0.065 3.893 3.960 -0.003 0.000 0.686 98 G C -0.547 174.312 174.900 -0.069 0.000 1.134 98 G CA -0.639 44.422 45.100 -0.066 0.000 0.791 98 G HN 0.669 nan 8.290 nan 0.000 0.592 99 I N 3.369 123.896 120.570 -0.071 0.000 2.618 99 I HA 0.140 4.308 4.170 -0.003 0.000 0.284 99 I C -1.398 174.727 176.117 0.015 0.000 1.146 99 I CA -1.390 59.884 61.300 -0.043 0.000 1.425 99 I CB 0.748 38.758 38.000 0.016 0.000 1.383 99 I HN 0.252 nan 8.210 nan 0.000 0.562 100 P HA -0.045 nan 4.420 nan 0.000 0.266 100 P C 0.526 177.841 177.300 0.026 0.000 1.195 100 P CA -0.240 62.874 63.100 0.022 0.000 0.768 100 P CB 0.654 32.368 31.700 0.023 0.000 0.838 101 L N 6.805 128.048 121.223 0.034 0.000 2.079 101 L HA -0.089 4.249 4.340 -0.003 0.000 0.210 101 L C -0.977 175.903 176.870 0.016 0.000 1.081 101 L CA 2.425 57.302 54.840 0.062 0.000 0.752 101 L CB -1.816 40.288 42.059 0.076 0.000 0.896 101 L HN 0.402 nan 8.230 nan 0.000 0.433 102 P HA -0.137 nan 4.420 nan 0.000 0.220 102 P C 1.749 178.993 177.300 -0.093 0.000 1.148 102 P CA 1.009 64.064 63.100 -0.075 0.000 0.803 102 P CB 0.025 31.683 31.700 -0.070 0.000 0.782 103 L N -1.149 120.013 121.223 -0.101 0.000 2.209 103 L HA 0.058 4.396 4.340 -0.003 0.000 0.207 103 L C 2.076 178.781 176.870 -0.276 0.000 1.094 103 L CA 1.170 55.864 54.840 -0.244 0.000 0.790 103 L CB -0.916 41.010 42.059 -0.221 0.000 0.932 103 L HN -0.166 nan 8.230 nan 0.000 0.447 104 I N -0.232 120.318 120.570 -0.035 0.000 2.151 104 I HA -0.393 3.775 4.170 -0.003 0.000 0.243 104 I C 2.528 178.729 176.117 0.141 0.000 1.080 104 I CA 1.825 63.199 61.300 0.123 0.000 1.339 104 I CB -0.453 37.684 38.000 0.230 0.000 1.039 104 I HN 0.300 nan 8.210 nan 0.000 0.409 105 K N 0.436 120.892 120.400 0.094 0.000 2.057 105 K HA -0.189 4.129 4.320 -0.003 0.000 0.206 105 K C 2.395 179.106 176.600 0.184 0.000 1.050 105 K CA 1.659 58.019 56.287 0.121 0.000 0.935 105 K CB -0.079 32.341 32.500 -0.133 0.000 0.715 105 K HN 0.154 nan 8.250 nan 0.000 0.439 106 S N -0.347 115.382 115.700 0.049 0.000 2.356 106 S HA -0.168 4.300 4.470 -0.003 0.000 0.223 106 S C 1.922 176.667 174.600 0.241 0.000 1.032 106 S CA 1.077 59.323 58.200 0.076 0.000 1.005 106 S CB -0.365 62.805 63.200 -0.051 0.000 0.867 106 S HN 0.357 nan 8.310 nan 0.000 0.449 107 Y N 1.219 121.574 120.300 0.091 0.000 2.114 107 Y HA -0.017 4.531 4.550 -0.003 0.000 0.284 107 Y C 2.374 178.304 175.900 0.050 0.000 1.143 107 Y CA 0.694 58.830 58.100 0.060 0.000 1.135 107 Y CB -1.419 37.081 38.460 0.068 0.000 0.980 107 Y HN 0.299 nan 8.280 nan 0.000 0.499 108 L N -0.703 120.666 121.223 0.243 0.000 2.012 108 L HA -0.242 4.096 4.340 -0.003 0.000 0.210 108 L C 2.289 179.215 176.870 0.093 0.000 1.073 108 L CA 1.595 56.509 54.840 0.123 0.000 0.748 108 L CB -1.243 40.840 42.059 0.040 0.000 0.891 108 L HN 0.132 nan 8.230 nan 0.000 0.431 109 F N 0.359 120.276 119.950 -0.055 0.000 2.043 109 F HA -0.319 4.206 4.527 -0.003 0.000 0.297 109 F C 2.600 178.266 175.800 -0.223 0.000 1.121 109 F CA 2.279 60.036 58.000 -0.404 0.000 1.199 109 F CB -0.582 38.179 39.000 -0.398 0.000 0.968 109 F HN 0.232 nan 8.300 nan 0.000 0.478 110 Q N -0.590 119.222 119.800 0.020 0.000 2.152 110 Q HA -0.244 4.094 4.340 -0.003 0.000 0.206 110 Q C 2.087 178.020 176.000 -0.112 0.000 0.985 110 Q CA 1.628 57.413 55.803 -0.029 0.000 0.863 110 Q CB -0.411 28.379 28.738 0.087 0.000 0.904 110 Q HN 0.346 nan 8.270 nan 0.000 0.422 111 L N 0.014 121.173 121.223 -0.106 0.000 2.131 111 L HA -0.088 4.250 4.340 -0.003 0.000 0.206 111 L C 2.060 178.809 176.870 -0.202 0.000 1.087 111 L CA 1.344 56.098 54.840 -0.143 0.000 0.767 111 L CB -0.741 41.252 42.059 -0.111 0.000 0.917 111 L HN 0.237 nan 8.230 nan 0.000 0.441 112 L N -1.192 119.893 121.223 -0.230 0.000 2.127 112 L HA -0.259 4.079 4.340 -0.003 0.000 0.211 112 L C 2.526 179.210 176.870 -0.309 0.000 1.089 112 L CA 1.087 55.770 54.840 -0.260 0.000 0.757 112 L CB -0.333 41.551 42.059 -0.292 0.000 0.899 112 L HN 0.399 nan 8.230 nan 0.000 0.434 113 Q N -0.635 118.949 119.800 -0.360 0.000 2.049 113 Q HA -0.097 4.241 4.340 -0.003 0.000 0.198 113 Q C 2.357 178.162 176.000 -0.326 0.000 0.971 113 Q CA 1.229 56.861 55.803 -0.284 0.000 0.833 113 Q CB -0.366 28.257 28.738 -0.191 0.000 0.896 113 Q HN 0.581 nan 8.270 nan 0.000 0.434 114 G N 1.407 109.994 108.800 -0.355 0.000 2.491 114 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.218 114 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.218 114 G C 1.409 176.112 174.900 -0.328 0.000 1.180 114 G CA 0.788 45.618 45.100 -0.449 0.000 0.774 114 G HN 0.179 nan 8.290 nan 0.000 0.562 115 L N 0.583 121.607 121.223 -0.333 0.000 2.046 115 L HA -0.058 4.280 4.340 -0.003 0.000 0.208 115 L C 3.460 180.053 176.870 -0.462 0.000 1.077 115 L CA 0.975 55.513 54.840 -0.504 0.000 0.747 115 L CB -0.475 41.302 42.059 -0.471 0.000 0.896 115 L HN 0.338 nan 8.230 nan 0.000 0.432 116 A N -0.063 122.618 122.820 -0.231 0.000 1.908 116 A HA -0.283 4.035 4.320 -0.003 0.000 0.218 116 A C 2.162 179.732 177.584 -0.024 0.000 1.181 116 A CA 1.678 53.665 52.037 -0.084 0.000 0.627 116 A CB -0.824 18.135 19.000 -0.069 0.000 0.818 116 A HN 0.403 nan 8.150 nan 0.000 0.445 117 F N 0.445 120.288 119.950 -0.178 0.000 2.075 117 F HA -0.237 4.288 4.527 -0.003 0.000 0.297 117 F C 2.547 178.408 175.800 0.101 0.000 1.113 117 F CA 1.709 59.676 58.000 -0.054 0.000 1.218 117 F CB -0.790 38.081 39.000 -0.214 0.000 0.984 117 F HN 0.312 nan 8.300 nan 0.000 0.472 118 C N 0.560 119.891 119.300 0.052 0.000 2.367 118 C HA -0.272 4.186 4.460 -0.003 0.000 0.276 118 C C 2.771 177.825 174.990 0.106 0.000 1.195 118 C CA 1.577 60.640 59.018 0.074 0.000 1.756 118 C CB -1.669 26.121 27.740 0.083 0.000 2.046 118 C HN 0.555 nan 8.230 nan 0.000 0.453 119 H N 1.029 120.108 119.070 0.016 0.000 2.387 119 H HA -0.081 4.473 4.556 -0.003 0.000 0.299 119 H C 2.534 177.838 175.328 -0.040 0.000 1.090 119 H CA 1.904 57.959 56.048 0.011 0.000 1.332 119 H CB -0.921 28.850 29.762 0.014 0.000 1.386 119 H HN 0.645 nan 8.280 nan 0.000 0.516 120 S N 0.150 115.862 115.700 0.021 0.000 2.469 120 S HA -0.156 4.312 4.470 -0.003 0.000 0.238 120 S C 1.190 175.623 174.600 -0.278 0.000 0.998 120 S CA 1.096 59.209 58.200 -0.145 0.000 0.957 120 S CB -0.379 62.682 63.200 -0.233 0.000 0.764 120 S HN 0.553 nan 8.310 nan 0.000 0.514 121 H N 0.650 119.618 119.070 -0.170 0.000 2.505 121 H HA 0.471 5.025 4.556 -0.003 0.000 0.286 121 H C 0.205 175.503 175.328 -0.050 0.000 1.072 121 H CA -0.466 55.492 56.048 -0.149 0.000 1.141 121 H CB 0.305 29.914 29.762 -0.255 0.000 1.550 121 H HN 0.026 nan 8.280 nan 0.000 0.547 122 R N -0.076 120.473 120.500 0.082 0.000 3.641 122 R HA -0.126 4.212 4.340 -0.003 0.000 0.286 122 R C -1.085 175.282 176.300 0.112 0.000 1.153 122 R CA 0.210 56.355 56.100 0.076 0.000 0.775 122 R CB -2.499 27.824 30.300 0.038 0.000 1.215 122 R HN 0.156 nan 8.270 nan 0.000 0.474 123 V N 2.171 122.188 119.914 0.173 0.000 2.435 123 V HA 0.474 4.593 4.120 -0.003 0.000 0.290 123 V C 0.834 177.119 176.094 0.318 0.000 1.030 123 V CA -0.642 61.787 62.300 0.215 0.000 0.881 123 V CB 2.029 33.986 31.823 0.224 0.000 0.983 123 V HN 0.116 nan 8.190 nan 0.000 0.445 124 L N 3.371 124.770 121.223 0.293 0.000 2.331 124 L HA 0.543 4.881 4.340 -0.003 0.000 0.275 124 L C 1.050 178.117 176.870 0.329 0.000 1.022 124 L CA -0.747 54.295 54.840 0.337 0.000 0.812 124 L CB 1.354 43.582 42.059 0.281 0.000 1.257 124 L HN 0.681 nan 8.230 nan 0.000 0.435 125 H N 2.080 121.256 119.070 0.177 0.000 2.284 125 H HA -0.010 4.544 4.556 -0.003 0.000 0.304 125 H C 0.880 176.318 175.328 0.182 0.000 1.069 125 H CA 2.178 58.261 56.048 0.059 0.000 1.327 125 H CB 0.335 29.949 29.762 -0.247 0.000 1.387 125 H HN 0.690 nan 8.280 nan 0.000 0.498 126 R N -1.923 118.799 120.500 0.369 0.000 3.405 126 R HA -0.183 4.155 4.340 -0.003 0.000 0.458 126 R C -0.435 176.033 176.300 0.279 0.000 0.589 126 R CA 1.287 57.562 56.100 0.290 0.000 1.480 126 R CB -1.746 28.732 30.300 0.296 0.000 2.107 126 R HN 0.455 nan 8.270 nan 0.000 0.379 127 D N 0.378 121.068 120.400 0.484 0.000 2.992 127 D HA 0.242 4.880 4.640 -0.003 0.000 0.372 127 D C -0.597 175.767 176.300 0.106 0.000 1.374 127 D CA -0.235 53.936 54.000 0.286 0.000 0.769 127 D CB 0.430 41.373 40.800 0.237 0.000 1.215 127 D HN 0.079 nan 8.370 nan 0.000 0.473 128 L N 2.013 123.141 121.223 -0.159 0.000 2.499 128 L HA 0.186 4.524 4.340 -0.003 0.000 0.273 128 L C 0.531 177.203 176.870 -0.331 0.000 1.195 128 L CA 0.831 55.399 54.840 -0.453 0.000 0.882 128 L CB 0.350 42.192 42.059 -0.361 0.000 1.133 128 L HN 0.301 nan 8.230 nan 0.000 0.483 129 K N 2.515 122.657 120.400 -0.431 0.000 2.607 129 K HA 0.372 4.690 4.320 -0.003 0.000 0.287 129 K C -2.749 173.570 176.600 -0.467 0.000 0.996 129 K CA -1.513 54.368 56.287 -0.676 0.000 0.876 129 K CB 1.155 33.355 32.500 -0.500 0.000 1.496 129 K HN -0.064 nan 8.250 nan 0.000 0.415 130 P HA -0.185 nan 4.420 nan 0.000 0.218 130 P C 0.665 177.873 177.300 -0.154 0.000 1.146 130 P CA 1.428 64.401 63.100 -0.213 0.000 0.813 130 P CB 0.163 31.802 31.700 -0.100 0.000 0.778 131 Q N -1.347 118.357 119.800 -0.159 0.000 2.230 131 Q HA -0.032 4.306 4.340 -0.003 0.000 0.202 131 Q C 1.180 177.111 176.000 -0.114 0.000 0.963 131 Q CA 0.953 56.686 55.803 -0.116 0.000 0.866 131 Q CB -0.568 28.106 28.738 -0.107 0.000 0.931 131 Q HN 0.258 nan 8.270 nan 0.000 0.452 132 N N -0.450 118.168 118.700 -0.136 0.000 2.268 132 N HA 0.099 4.837 4.740 -0.003 0.000 0.204 132 N C -1.058 174.367 175.510 -0.143 0.000 1.124 132 N CA 0.181 53.169 53.050 -0.103 0.000 0.838 132 N CB 0.639 39.088 38.487 -0.064 0.000 0.994 132 N HN 0.082 nan 8.380 nan 0.000 0.489 133 L N 1.480 122.602 121.223 -0.169 0.000 2.349 133 L HA 0.461 4.799 4.340 -0.003 0.000 0.278 133 L C -0.552 176.209 176.870 -0.181 0.000 0.996 133 L CA -0.474 54.254 54.840 -0.187 0.000 0.825 133 L CB 1.713 43.644 42.059 -0.213 0.000 1.243 133 L HN -0.170 nan 8.230 nan 0.000 0.412 134 L N 4.862 125.972 121.223 -0.188 0.000 2.329 134 L HA 0.630 4.969 4.340 -0.003 0.000 0.279 134 L C 0.025 176.760 176.870 -0.226 0.000 1.014 134 L CA -0.452 54.271 54.840 -0.195 0.000 0.814 134 L CB 1.880 43.825 42.059 -0.191 0.000 1.257 134 L HN 0.565 nan 8.230 nan 0.000 0.424 135 I N 0.590 121.024 120.570 -0.227 0.000 2.603 135 I HA 0.674 4.842 4.170 -0.003 0.000 0.300 135 I C -0.414 175.604 176.117 -0.164 0.000 1.017 135 I CA -0.701 60.450 61.300 -0.248 0.000 1.098 135 I CB 2.178 39.972 38.000 -0.344 0.000 1.279 135 I HN 0.626 nan 8.210 nan 0.000 0.437 136 N N 1.439 120.064 118.700 -0.125 0.000 2.619 136 N HA 0.351 5.089 4.740 -0.003 0.000 0.294 136 N C 0.505 175.971 175.510 -0.073 0.000 1.279 136 N CA -0.237 52.769 53.050 -0.074 0.000 0.867 136 N CB 0.839 39.301 38.487 -0.042 0.000 1.329 136 N HN 0.731 nan 8.380 nan 0.000 0.557 137 T N -3.580 110.938 114.554 -0.061 0.000 3.118 137 T HA 0.077 4.426 4.350 -0.003 0.000 0.260 137 T C 0.453 175.117 174.700 -0.059 0.000 1.139 137 T CA 0.874 62.931 62.100 -0.071 0.000 1.085 137 T CB -0.351 68.473 68.868 -0.072 0.000 0.934 137 T HN 0.628 nan 8.240 nan 0.000 0.518 138 E N 0.587 120.762 120.200 -0.041 0.000 2.474 138 E HA 0.421 4.769 4.350 -0.003 0.000 0.195 138 E C 1.461 178.052 176.600 -0.014 0.000 1.039 138 E CA 0.259 56.641 56.400 -0.030 0.000 0.881 138 E CB 0.245 29.932 29.700 -0.022 0.000 0.970 138 E HN 0.560 nan 8.360 nan 0.000 0.486 139 G N 0.620 109.422 108.800 0.002 0.000 2.159 139 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.227 139 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.227 139 G C 0.384 175.370 174.900 0.143 0.000 0.986 139 G CA -0.139 45.001 45.100 0.068 0.000 0.651 139 G HN 0.458 nan 8.290 nan 0.000 0.523 140 A N -0.410 122.443 122.820 0.055 0.000 2.371 140 A HA 0.779 5.097 4.320 -0.003 0.000 0.257 140 A C -0.087 177.458 177.584 -0.064 0.000 1.089 140 A CA 0.465 52.513 52.037 0.019 0.000 0.794 140 A CB 0.875 19.863 19.000 -0.020 0.000 1.029 140 A HN 1.399 nan 8.150 nan 0.000 0.488 141 I N 0.683 121.186 120.570 -0.111 0.000 2.619 141 I HA 0.486 4.654 4.170 -0.003 0.000 0.292 141 I C -0.809 175.216 176.117 -0.154 0.000 1.100 141 I CA -0.241 60.897 61.300 -0.270 0.000 1.043 141 I CB 1.891 39.543 38.000 -0.581 0.000 1.239 141 I HN 0.677 nan 8.210 nan 0.000 0.420 142 K N 7.244 127.552 120.400 -0.154 0.000 2.464 142 K HA 0.537 4.855 4.320 -0.003 0.000 0.253 142 K C -1.456 175.091 176.600 -0.088 0.000 0.933 142 K CA -0.877 55.362 56.287 -0.080 0.000 0.801 142 K CB 2.330 34.802 32.500 -0.048 0.000 1.271 142 K HN 0.470 nan 8.250 nan 0.000 0.430 143 L N 2.120 123.311 121.223 -0.053 0.000 2.410 143 L HA 0.344 4.682 4.340 -0.003 0.000 0.273 143 L C 0.252 177.193 176.870 0.119 0.000 1.152 143 L CA 0.051 54.863 54.840 -0.047 0.000 0.855 143 L CB 0.623 42.587 42.059 -0.159 0.000 1.129 143 L HN 0.729 nan 8.230 nan 0.000 0.463 144 A N 1.955 124.853 122.820 0.131 0.000 2.527 144 A HA 0.606 4.924 4.320 -0.003 0.000 0.293 144 A C -0.338 177.418 177.584 0.287 0.000 1.117 144 A CA -0.323 51.797 52.037 0.138 0.000 0.723 144 A CB 1.386 20.313 19.000 -0.122 0.000 1.313 144 A HN 0.743 nan 8.150 nan 0.000 0.411 145 D N -1.287 119.178 120.400 0.108 0.000 2.760 145 D HA -0.131 4.508 4.640 -0.003 0.000 0.244 145 D C -0.610 175.812 176.300 0.204 0.000 1.096 145 D CA 1.929 56.006 54.000 0.128 0.000 0.716 145 D CB -1.789 39.093 40.800 0.136 0.000 1.075 145 D HN 1.440 nan 8.370 nan 0.000 0.434 146 F N -2.727 117.126 119.950 -0.161 0.000 2.668 146 F HA 0.646 5.171 4.527 -0.003 0.000 0.309 146 F C 1.271 176.989 175.800 -0.137 0.000 1.117 146 F CA -0.021 57.780 58.000 -0.333 0.000 0.951 146 F CB 1.362 39.814 39.000 -0.914 0.000 1.323 146 F HN 0.200 nan 8.300 nan 0.000 0.451 147 G N 1.381 110.137 108.800 -0.074 0.000 2.267 147 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.257 147 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.257 147 G C 0.490 175.299 174.900 -0.152 0.000 0.998 147 G CA 0.566 45.575 45.100 -0.153 0.000 0.620 147 G HN 0.755 nan 8.290 nan 0.000 0.529 148 L N 1.076 122.193 121.223 -0.176 0.000 2.012 148 L HA 0.220 4.559 4.340 -0.003 0.000 0.210 148 L C 3.256 179.932 176.870 -0.323 0.000 1.073 148 L CA 3.126 57.745 54.840 -0.369 0.000 0.748 148 L CB -1.110 40.573 42.059 -0.627 0.000 0.891 148 L HN 0.580 nan 8.230 nan 0.000 0.431 149 A N -1.187 121.610 122.820 -0.039 0.000 2.016 149 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 149 A C 2.475 180.129 177.584 0.117 0.000 1.162 149 A CA 0.996 53.155 52.037 0.204 0.000 0.662 149 A CB -0.468 18.742 19.000 0.350 0.000 0.812 149 A HN 0.323 nan 8.150 nan 0.000 0.450 150 R N -0.076 120.454 120.500 0.050 0.000 2.080 150 R HA -0.170 4.168 4.340 -0.003 0.000 0.236 150 R C 2.285 178.541 176.300 -0.074 0.000 1.137 150 R CA 1.733 57.836 56.100 0.004 0.000 0.943 150 R CB -0.401 29.894 30.300 -0.008 0.000 0.846 150 R HN 0.428 nan 8.270 nan 0.000 0.431 151 A N -0.199 122.527 122.820 -0.156 0.000 1.898 151 A HA 0.004 4.323 4.320 -0.003 0.000 0.216 151 A C 0.486 177.728 177.584 -0.570 0.000 1.181 151 A CA 0.963 52.787 52.037 -0.355 0.000 0.620 151 A CB -0.109 18.659 19.000 -0.386 0.000 0.819 151 A HN 0.252 nan 8.150 nan 0.000 0.442 152 F N -2.049 117.856 119.950 -0.076 0.000 2.598 152 F HA 0.599 5.124 4.527 -0.003 0.000 0.327 152 F C 0.785 176.618 175.800 0.054 0.000 1.057 152 F CA -0.790 57.197 58.000 -0.021 0.000 0.957 152 F CB 1.316 40.296 39.000 -0.034 0.000 1.278 152 F HN 0.080 nan 8.300 nan 0.000 0.484 153 G N 0.562 109.534 108.800 0.287 0.000 2.338 153 G HA2 0.523 4.481 3.960 -0.003 0.000 0.298 153 G HA3 0.523 4.481 3.960 -0.003 0.000 0.298 153 G C -1.207 173.825 174.900 0.220 0.000 1.140 153 G CA -0.649 44.580 45.100 0.215 0.000 0.860 153 G HN 0.703 nan 8.290 nan 0.000 0.470 154 V N 1.651 121.686 119.914 0.201 0.000 2.394 154 V HA 0.623 4.741 4.120 -0.003 0.000 0.282 154 V C -1.988 174.131 176.094 0.042 0.000 1.031 154 V CA -2.027 60.347 62.300 0.124 0.000 0.881 154 V CB 0.901 32.726 31.823 0.003 0.000 0.982 154 V HN 0.542 nan 8.190 nan 0.000 0.451 155 P HA 0.244 nan 4.420 nan 0.000 0.268 155 P C 0.818 178.100 177.300 -0.030 0.000 1.208 155 P CA -0.296 62.804 63.100 -0.000 0.000 0.777 155 P CB 1.123 32.821 31.700 -0.002 0.000 0.875 156 V N 2.123 122.024 119.914 -0.022 0.000 2.725 156 V HA -0.069 4.049 4.120 -0.003 0.000 0.247 156 V C 2.045 178.115 176.094 -0.041 0.000 1.058 156 V CA 1.373 63.653 62.300 -0.032 0.000 1.080 156 V CB -0.650 31.164 31.823 -0.016 0.000 0.713 156 V HN 0.506 nan 8.190 nan 0.000 0.465 157 R N -0.527 119.952 120.500 -0.035 0.000 2.276 157 R HA 0.113 4.451 4.340 -0.003 0.000 0.203 157 R C 0.848 177.092 176.300 -0.093 0.000 1.017 157 R CA 0.604 56.677 56.100 -0.044 0.000 1.010 157 R CB -0.250 30.038 30.300 -0.021 0.000 0.900 157 R HN 0.535 nan 8.270 nan 0.000 0.469 158 T N -0.761 113.742 114.554 -0.085 0.000 0.541 158 T HA -0.331 4.017 4.350 -0.003 0.000 0.774 158 T C 0.498 175.122 174.700 -0.127 0.000 0.992 158 T CA 1.241 63.288 62.100 -0.087 0.000 4.077 158 T CB -0.762 68.050 68.868 -0.094 0.000 2.303 158 T HN 0.438 nan 8.240 nan 0.000 0.398 159 Y N 0.746 120.907 120.300 -0.232 0.000 2.263 159 Y HA -0.061 4.487 4.550 -0.003 0.000 0.292 159 Y C 2.830 178.427 175.900 -0.505 0.000 1.130 159 Y CA 1.885 59.815 58.100 -0.283 0.000 1.179 159 Y CB 0.025 38.403 38.460 -0.137 0.000 0.998 159 Y HN 0.667 nan 8.280 nan 0.000 0.532 160 T N -0.533 113.875 114.554 -0.244 0.000 3.081 160 T HA 0.023 4.371 4.350 -0.003 0.000 0.255 160 T C -0.003 174.673 174.700 -0.040 0.000 1.113 160 T CA 0.937 62.967 62.100 -0.117 0.000 1.082 160 T CB -0.115 68.768 68.868 0.025 0.000 0.939 160 T HN 0.547 nan 8.240 nan 0.000 0.506 161 H N -0.491 118.555 119.070 -0.041 0.000 3.628 161 H HA -0.101 4.454 4.556 -0.003 0.000 0.173 161 H C -0.034 175.275 175.328 -0.031 0.000 0.941 161 H CA 0.861 56.883 56.048 -0.043 0.000 1.224 161 H CB -1.596 28.131 29.762 -0.057 0.000 0.992 161 H HN 0.535 nan 8.280 nan 0.000 0.383 162 E N 2.348 122.574 120.200 0.043 0.000 2.383 162 E HA 0.476 4.825 4.350 -0.003 0.000 0.264 162 E C 0.573 177.162 176.600 -0.018 0.000 1.050 162 E CA -0.479 55.926 56.400 0.009 0.000 0.896 162 E CB 1.122 30.816 29.700 -0.010 0.000 0.982 162 E HN 0.127 nan 8.360 nan 0.000 0.424 163 V N 2.028 121.930 119.914 -0.020 0.000 3.003 163 V HA 0.100 4.218 4.120 -0.003 0.000 0.305 163 V C 0.396 176.455 176.094 -0.058 0.000 1.078 163 V CA -1.006 61.277 62.300 -0.028 0.000 1.083 163 V CB 1.395 33.211 31.823 -0.011 0.000 1.039 163 V HN 0.560 nan 8.190 nan 0.000 0.481 164 V N 2.420 122.301 119.914 -0.055 0.000 2.614 164 V HA 0.129 4.247 4.120 -0.003 0.000 0.291 164 V C 0.721 176.762 176.094 -0.088 0.000 1.049 164 V CA 0.239 62.496 62.300 -0.071 0.000 1.038 164 V CB 1.529 33.320 31.823 -0.053 0.000 0.980 164 V HN 1.029 nan 8.190 nan 0.000 0.481 165 T N 5.776 120.250 114.554 -0.133 0.000 2.794 165 T HA 0.267 4.615 4.350 -0.003 0.000 0.296 165 T C 0.530 175.180 174.700 -0.084 0.000 0.949 165 T CA -0.470 61.491 62.100 -0.233 0.000 1.101 165 T CB 0.343 68.970 68.868 -0.402 0.000 0.905 165 T HN 0.410 nan 8.240 nan 0.000 0.516 166 L N 5.098 126.307 121.223 -0.024 0.000 2.585 166 L HA 0.327 4.665 4.340 -0.003 0.000 0.226 166 L C 1.425 178.418 176.870 0.205 0.000 1.113 166 L CA 0.274 55.176 54.840 0.104 0.000 0.876 166 L CB -0.677 41.448 42.059 0.110 0.000 1.072 166 L HN 0.749 nan 8.230 nan 0.000 0.468 167 W N -0.746 120.492 121.300 -0.104 0.000 2.387 167 W HA -0.162 4.498 4.660 0.000 0.000 0.272 167 W C 1.553 177.868 176.519 -0.340 0.000 1.224 167 W CA 0.636 57.788 57.345 -0.323 0.000 1.210 167 W CB -0.996 28.046 29.460 -0.697 0.000 1.125 167 W HN 0.234 nan 8.180 nan 0.000 0.572 168 Y N -0.663 119.861 120.300 0.374 0.000 2.531 168 Y HA 0.273 4.822 4.550 -0.002 0.000 0.249 168 Y C 1.084 177.202 175.900 0.363 0.000 1.168 168 Y CA -0.716 57.596 58.100 0.353 0.000 1.226 168 Y CB -0.305 38.278 38.460 0.206 0.000 1.177 168 Y HN -0.444 nan 8.280 nan 0.000 0.527 169 R N 1.769 122.456 120.500 0.312 0.000 2.401 169 R HA 0.385 4.723 4.340 -0.003 0.000 0.299 169 R C 0.400 176.620 176.300 -0.133 0.000 1.064 169 R CA -0.098 56.070 56.100 0.113 0.000 1.000 169 R CB 0.601 30.918 30.300 0.028 0.000 0.973 169 R HN 0.224 nan 8.270 nan 0.000 0.438 170 A N 6.054 128.664 122.820 -0.349 0.000 2.466 170 A HA 0.159 4.477 4.320 -0.003 0.000 0.238 170 A C -1.158 176.040 177.584 -0.644 0.000 1.074 170 A CA -0.941 50.518 52.037 -0.962 0.000 0.774 170 A CB 0.057 18.778 19.000 -0.466 0.000 1.015 170 A HN 0.482 nan 8.150 nan 0.000 0.498 171 P HA -0.138 nan 4.420 nan 0.000 0.222 171 P C 1.041 178.419 177.300 0.130 0.000 1.153 171 P CA 1.262 64.254 63.100 -0.179 0.000 0.798 171 P CB 0.068 31.790 31.700 0.035 0.000 0.796 172 E N 0.811 121.124 120.200 0.189 0.000 2.153 172 E HA -0.148 4.200 4.350 -0.003 0.000 0.194 172 E C 2.063 178.739 176.600 0.127 0.000 0.988 172 E CA 1.031 57.619 56.400 0.313 0.000 0.811 172 E CB -1.184 28.732 29.700 0.360 0.000 0.746 172 E HN 0.297 nan 8.360 nan 0.000 0.466 173 I N 0.378 120.928 120.570 -0.032 0.000 2.233 173 I HA -0.220 3.948 4.170 -0.003 0.000 0.243 173 I C 2.318 178.431 176.117 -0.007 0.000 1.093 173 I CA 0.523 61.778 61.300 -0.074 0.000 1.380 173 I CB -0.227 37.620 38.000 -0.255 0.000 1.067 173 I HN 0.063 nan 8.210 nan 0.000 0.413 174 L N 0.340 121.544 121.223 -0.031 0.000 2.127 174 L HA -0.164 4.174 4.340 -0.003 0.000 0.211 174 L C 2.162 179.057 176.870 0.042 0.000 1.089 174 L CA 1.786 56.617 54.840 -0.016 0.000 0.757 174 L CB -0.808 41.214 42.059 -0.062 0.000 0.899 174 L HN 0.254 nan 8.230 nan 0.000 0.434 175 L N -1.572 119.706 121.223 0.092 0.000 2.592 175 L HA 0.231 4.569 4.340 -0.003 0.000 0.227 175 L C 1.232 178.159 176.870 0.096 0.000 1.127 175 L CA 0.592 55.511 54.840 0.131 0.000 0.884 175 L CB -0.126 42.023 42.059 0.149 0.000 1.065 175 L HN 0.474 nan 8.230 nan 0.000 0.457 176 G N -0.514 108.333 108.800 0.080 0.000 2.143 176 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.175 176 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.175 176 G C 0.152 175.087 174.900 0.058 0.000 1.004 176 G CA -0.154 44.983 45.100 0.061 0.000 0.671 176 G HN 0.272 nan 8.290 nan 0.000 0.512 177 C N 0.619 119.980 119.300 0.102 0.000 2.644 177 C HA 0.650 5.108 4.460 -0.003 0.000 0.417 177 C C 1.866 176.905 174.990 0.082 0.000 1.304 177 C CA 0.765 59.848 59.018 0.109 0.000 2.035 177 C CB 0.359 28.219 27.740 0.200 0.000 2.673 177 C HN 0.569 nan 8.230 nan 0.000 0.602 178 K N 2.637 122.926 120.400 -0.185 0.000 2.287 178 K HA 0.107 4.425 4.320 -0.003 0.000 0.199 178 K C -0.158 176.041 176.600 -0.668 0.000 1.061 178 K CA 1.061 57.049 56.287 -0.499 0.000 0.976 178 K CB 0.131 32.053 32.500 -0.963 0.000 0.898 178 K HN 0.701 nan 8.250 nan 0.000 0.492 179 Y N 1.736 121.967 120.300 -0.116 0.000 2.813 179 Y HA 0.195 4.743 4.550 -0.003 0.000 0.378 179 Y C -0.245 175.594 175.900 -0.101 0.000 1.023 179 Y CA -2.025 55.972 58.100 -0.172 0.000 1.567 179 Y CB -1.198 37.223 38.460 -0.065 0.000 1.492 179 Y HN 0.039 nan 8.280 nan 0.000 0.533 180 Y N -1.212 119.169 120.300 0.135 0.000 2.260 180 Y HA 0.604 5.153 4.550 -0.002 0.000 0.339 180 Y C 0.721 176.679 175.900 0.097 0.000 1.317 180 Y CA -0.993 57.176 58.100 0.115 0.000 1.514 180 Y CB 0.427 38.940 38.460 0.089 0.000 1.382 180 Y HN 0.113 nan 8.280 nan 0.000 0.581 181 S N -1.583 114.341 115.700 0.373 0.000 2.751 181 S HA 0.258 4.726 4.470 -0.003 0.000 0.310 181 S C 0.894 175.566 174.600 0.120 0.000 1.128 181 S CA -0.274 58.030 58.200 0.174 0.000 0.931 181 S CB 0.820 64.083 63.200 0.105 0.000 1.177 181 S HN 0.944 nan 8.310 nan 0.000 0.530 182 T N -1.685 112.821 114.554 -0.079 0.000 2.848 182 T HA -0.141 4.207 4.350 -0.003 0.000 0.269 182 T C 1.830 176.427 174.700 -0.171 0.000 1.081 182 T CA 1.373 63.230 62.100 -0.404 0.000 1.125 182 T CB -1.083 67.265 68.868 -0.867 0.000 0.848 182 T HN 0.982 nan 8.240 nan 0.000 0.503 183 A N 1.598 124.414 122.820 -0.007 0.000 2.121 183 A HA 0.141 4.459 4.320 -0.003 0.000 0.218 183 A C 2.658 180.329 177.584 0.144 0.000 1.154 183 A CA 1.326 53.411 52.037 0.079 0.000 0.679 183 A CB -0.958 18.093 19.000 0.086 0.000 0.795 183 A HN 0.833 nan 8.150 nan 0.000 0.458 184 V N -2.134 117.854 119.914 0.123 0.000 2.626 184 V HA -0.185 3.933 4.120 -0.003 0.000 0.252 184 V C 1.543 177.756 176.094 0.198 0.000 1.067 184 V CA 2.381 64.745 62.300 0.107 0.000 1.081 184 V CB -0.663 31.123 31.823 -0.062 0.000 0.686 184 V HN 0.405 nan 8.190 nan 0.000 0.468 185 D N 0.409 120.936 120.400 0.213 0.000 2.194 185 D HA 0.021 4.659 4.640 -0.003 0.000 0.204 185 D C 2.203 178.623 176.300 0.199 0.000 0.964 185 D CA 1.059 55.189 54.000 0.216 0.000 0.846 185 D CB -0.006 40.971 40.800 0.296 0.000 0.962 185 D HN 0.408 nan 8.370 nan 0.000 0.490 186 I N 0.797 121.502 120.570 0.224 0.000 2.226 186 I HA -0.215 3.953 4.170 -0.003 0.000 0.245 186 I C 2.334 178.554 176.117 0.172 0.000 1.100 186 I CA 0.722 62.125 61.300 0.172 0.000 1.374 186 I CB -1.081 37.016 38.000 0.161 0.000 1.057 186 I HN 0.250 nan 8.210 nan 0.000 0.413 187 W N 2.196 123.542 121.300 0.077 0.000 2.315 187 W HA -0.279 4.379 4.660 -0.004 0.000 0.323 187 W C 2.640 179.240 176.519 0.136 0.000 1.233 187 W CA 2.267 59.667 57.345 0.092 0.000 1.267 187 W CB -0.661 28.843 29.460 0.074 0.000 1.160 187 W HN 0.118 nan 8.180 nan 0.000 0.474 188 S N 1.231 117.176 115.700 0.408 0.000 2.374 188 S HA -0.254 4.214 4.470 -0.003 0.000 0.227 188 S C 1.704 176.400 174.600 0.161 0.000 1.037 188 S CA 1.688 60.088 58.200 0.332 0.000 1.024 188 S CB -0.940 62.404 63.200 0.239 0.000 0.861 188 S HN 0.253 nan 8.310 nan 0.000 0.456 189 L N 2.015 123.290 121.223 0.087 0.000 2.141 189 L HA 0.105 4.443 4.340 -0.003 0.000 0.209 189 L C 2.256 179.180 176.870 0.089 0.000 1.094 189 L CA 1.621 56.490 54.840 0.049 0.000 0.763 189 L CB -1.330 40.739 42.059 0.017 0.000 0.908 189 L HN 0.307 nan 8.230 nan 0.000 0.437 190 G N -1.364 107.460 108.800 0.039 0.000 2.418 190 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.217 190 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.217 190 G C 1.609 176.492 174.900 -0.029 0.000 1.158 190 G CA 1.005 46.113 45.100 0.013 0.000 0.771 190 G HN 0.509 nan 8.290 nan 0.000 0.545 191 C N 0.181 119.444 119.300 -0.062 0.000 2.425 191 C HA 0.084 4.542 4.460 -0.003 0.000 0.277 191 C C 2.829 177.908 174.990 0.148 0.000 1.280 191 C CA 0.367 59.381 59.018 -0.005 0.000 1.744 191 C CB -0.923 26.928 27.740 0.185 0.000 1.989 191 C HN 0.470 nan 8.230 nan 0.000 0.491 192 I N 0.011 120.720 120.570 0.232 0.000 2.202 192 I HA -0.168 4.000 4.170 -0.003 0.000 0.242 192 I C 2.417 178.660 176.117 0.210 0.000 1.091 192 I CA 1.360 62.783 61.300 0.205 0.000 1.368 192 I CB -0.578 37.459 38.000 0.062 0.000 1.058 192 I HN 0.232 nan 8.210 nan 0.000 0.410 193 F N 2.309 122.270 119.950 0.018 0.000 2.063 193 F HA -0.369 4.157 4.527 -0.001 0.000 0.298 193 F C 2.448 178.230 175.800 -0.030 0.000 1.109 193 F CA 1.546 59.551 58.000 0.008 0.000 1.212 193 F CB -1.022 37.966 39.000 -0.020 0.000 0.973 193 F HN 0.070 nan 8.300 nan 0.000 0.480 194 A N -0.090 122.624 122.820 -0.177 0.000 1.873 194 A HA -0.297 4.021 4.320 -0.003 0.000 0.218 194 A C 2.286 179.764 177.584 -0.178 0.000 1.193 194 A CA 1.992 53.832 52.037 -0.329 0.000 0.629 194 A CB -1.307 17.470 19.000 -0.372 0.000 0.826 194 A HN 0.605 nan 8.150 nan 0.000 0.447 195 E N -0.754 119.406 120.200 -0.067 0.000 2.070 195 E HA -0.243 4.106 4.350 -0.003 0.000 0.197 195 E C 2.096 178.718 176.600 0.036 0.000 1.004 195 E CA 1.716 58.117 56.400 0.002 0.000 0.805 195 E CB -0.225 29.548 29.700 0.121 0.000 0.744 195 E HN 0.664 nan 8.360 nan 0.000 0.451 196 M N -0.182 119.478 119.600 0.100 0.000 2.108 196 M HA -0.181 4.297 4.480 -0.003 0.000 0.261 196 M C 2.290 178.631 176.300 0.069 0.000 1.066 196 M CA 1.115 56.489 55.300 0.122 0.000 1.107 196 M CB -0.025 32.711 32.600 0.227 0.000 1.356 196 M HN 0.107 nan 8.290 nan 0.000 0.406 197 V N -0.051 119.880 119.914 0.029 0.000 2.453 197 V HA -0.195 3.923 4.120 -0.003 0.000 0.247 197 V C 2.479 178.535 176.094 -0.064 0.000 1.048 197 V CA 2.232 64.518 62.300 -0.024 0.000 1.049 197 V CB -0.880 30.861 31.823 -0.136 0.000 0.672 197 V HN 0.642 nan 8.190 nan 0.000 0.457 198 T N -3.258 111.239 114.554 -0.095 0.000 3.037 198 T HA 0.067 4.416 4.350 -0.003 0.000 0.252 198 T C 1.119 175.771 174.700 -0.080 0.000 1.073 198 T CA 0.275 62.311 62.100 -0.107 0.000 1.091 198 T CB -0.011 68.761 68.868 -0.159 0.000 0.935 198 T HN 0.465 nan 8.240 nan 0.000 0.488 199 R N -0.069 120.398 120.500 -0.055 0.000 3.878 199 R HA -0.111 4.227 4.340 -0.003 0.000 0.330 199 R C -0.010 176.265 176.300 -0.042 0.000 1.186 199 R CA 0.639 56.717 56.100 -0.038 0.000 0.885 199 R CB -1.835 28.440 30.300 -0.043 0.000 1.377 199 R HN 0.437 nan 8.270 nan 0.000 0.523 200 R N 0.174 120.633 120.500 -0.068 0.000 2.673 200 R HA 0.617 4.955 4.340 -0.003 0.000 0.281 200 R C -0.763 175.467 176.300 -0.117 0.000 0.991 200 R CA -0.120 55.924 56.100 -0.093 0.000 0.896 200 R CB 1.836 32.056 30.300 -0.133 0.000 1.201 200 R HN 0.160 nan 8.270 nan 0.000 0.457 201 A N 3.794 126.537 122.820 -0.128 0.000 2.477 201 A HA 0.096 4.414 4.320 -0.003 0.000 0.246 201 A C 1.200 178.574 177.584 -0.349 0.000 1.078 201 A CA -0.147 51.784 52.037 -0.177 0.000 0.770 201 A CB 0.313 19.166 19.000 -0.244 0.000 1.011 201 A HN 0.894 nan 8.150 nan 0.000 0.494 202 L N 0.936 121.908 121.223 -0.417 0.000 2.056 202 L HA 0.021 4.359 4.340 -0.003 0.000 0.207 202 L C -0.157 176.249 176.870 -0.774 0.000 1.078 202 L CA 1.316 55.719 54.840 -0.727 0.000 0.749 202 L CB -0.096 41.340 42.059 -1.039 0.000 0.901 202 L HN 0.757 nan 8.230 nan 0.000 0.433 203 F N -0.228 119.536 119.950 -0.309 0.000 2.769 203 F HA 0.302 4.826 4.527 -0.004 0.000 0.358 203 F C -2.221 173.260 175.800 -0.531 0.000 1.285 203 F CA -2.507 55.307 58.000 -0.310 0.000 1.199 203 F CB 0.383 39.305 39.000 -0.130 0.000 1.558 203 F HN -0.103 nan 8.300 nan 0.000 0.583 204 P HA 0.185 nan 4.420 nan 0.000 0.231 204 P C 0.588 177.441 177.300 -0.745 0.000 1.811 204 P CA 0.251 62.394 63.100 -1.595 0.000 1.051 204 P CB 0.503 31.194 31.700 -1.682 0.000 1.951 205 G N 2.063 110.681 108.800 -0.303 0.000 2.503 205 G HA2 0.251 4.210 3.960 -0.003 0.000 0.257 205 G HA3 0.251 4.210 3.960 -0.003 0.000 0.257 205 G C 0.313 175.295 174.900 0.136 0.000 1.214 205 G CA -0.428 44.643 45.100 -0.048 0.000 0.839 205 G HN 0.324 nan 8.290 nan 0.000 0.559 206 D N -1.952 118.490 120.400 0.070 0.000 2.513 206 D HA 0.166 4.804 4.640 -0.003 0.000 0.222 206 D C 0.649 176.977 176.300 0.047 0.000 1.210 206 D CA 0.174 54.240 54.000 0.111 0.000 0.825 206 D CB 0.196 41.051 40.800 0.092 0.000 1.037 206 D HN 0.456 nan 8.370 nan 0.000 0.506 207 S N -1.602 114.100 115.700 0.004 0.000 2.643 207 S HA 0.337 4.805 4.470 -0.003 0.000 0.270 207 S C 0.534 175.095 174.600 -0.066 0.000 1.166 207 S CA -0.825 57.359 58.200 -0.027 0.000 0.815 207 S CB 1.730 64.899 63.200 -0.051 0.000 1.139 207 S HN -0.145 nan 8.310 nan 0.000 0.472 208 E N -0.359 119.793 120.200 -0.079 0.000 2.110 208 E HA -0.100 4.248 4.350 -0.003 0.000 0.193 208 E C 1.448 177.921 176.600 -0.212 0.000 0.988 208 E CA 1.219 57.553 56.400 -0.110 0.000 0.804 208 E CB -0.211 29.442 29.700 -0.078 0.000 0.745 208 E HN 0.519 nan 8.360 nan 0.000 0.458 209 I N 1.204 121.609 120.570 -0.275 0.000 2.406 209 I HA -0.172 3.996 4.170 -0.003 0.000 0.249 209 I C 1.792 177.541 176.117 -0.613 0.000 1.122 209 I CA 1.232 62.216 61.300 -0.528 0.000 1.431 209 I CB -0.076 37.605 38.000 -0.532 0.000 1.087 209 I HN -0.035 nan 8.210 nan 0.000 0.424 210 D N -0.546 119.651 120.400 -0.338 0.000 2.144 210 D HA -0.276 4.362 4.640 -0.003 0.000 0.199 210 D C 2.135 178.307 176.300 -0.213 0.000 0.984 210 D CA 1.174 55.043 54.000 -0.218 0.000 0.834 210 D CB 0.035 40.767 40.800 -0.113 0.000 0.955 210 D HN 0.299 nan 8.370 nan 0.000 0.465 211 Q N -0.472 119.207 119.800 -0.202 0.000 2.046 211 Q HA -0.058 4.280 4.340 -0.003 0.000 0.200 211 Q C 1.859 177.677 176.000 -0.304 0.000 0.975 211 Q CA 1.020 56.720 55.803 -0.171 0.000 0.836 211 Q CB -0.497 28.188 28.738 -0.088 0.000 0.896 211 Q HN 0.310 nan 8.270 nan 0.000 0.428 212 L N -0.535 120.437 121.223 -0.417 0.000 2.109 212 L HA -0.017 4.321 4.340 -0.003 0.000 0.207 212 L C 1.781 178.107 176.870 -0.906 0.000 1.086 212 L CA 1.479 55.923 54.840 -0.660 0.000 0.760 212 L CB -0.733 40.915 42.059 -0.684 0.000 0.910 212 L HN 0.258 nan 8.230 nan 0.000 0.437 213 F N -0.237 119.217 119.950 -0.826 0.000 2.259 213 F HA -0.037 4.488 4.527 -0.004 0.000 0.298 213 F C 2.575 177.954 175.800 -0.702 0.000 1.088 213 F CA 0.566 58.108 58.000 -0.763 0.000 1.358 213 F CB -0.919 37.867 39.000 -0.356 0.000 1.040 213 F HN 0.095 nan 8.300 nan 0.000 0.505 214 R N 0.393 120.711 120.500 -0.303 0.000 2.083 214 R HA -0.177 4.161 4.340 -0.003 0.000 0.237 214 R C 2.249 178.373 176.300 -0.293 0.000 1.137 214 R CA 1.769 57.717 56.100 -0.253 0.000 0.951 214 R CB -0.650 29.574 30.300 -0.127 0.000 0.851 214 R HN 0.234 nan 8.270 nan 0.000 0.434 215 I N 0.075 120.329 120.570 -0.526 0.000 2.194 215 I HA -0.309 3.859 4.170 -0.003 0.000 0.246 215 I C 1.858 178.022 176.117 0.078 0.000 1.093 215 I CA 1.215 62.182 61.300 -0.555 0.000 1.355 215 I CB -0.317 37.465 38.000 -0.362 0.000 1.046 215 I HN 0.074 nan 8.210 nan 0.000 0.413 216 F N 1.056 120.923 119.950 -0.137 0.000 2.146 216 F HA -0.103 4.421 4.527 -0.004 0.000 0.298 216 F C 2.696 178.395 175.800 -0.170 0.000 1.096 216 F CA 1.100 59.087 58.000 -0.022 0.000 1.275 216 F CB -1.256 37.753 39.000 0.014 0.000 1.008 216 F HN -0.069 nan 8.300 nan 0.000 0.480 217 R N -0.337 119.914 120.500 -0.415 0.000 2.103 217 R HA -0.138 4.200 4.340 -0.003 0.000 0.242 217 R C 2.121 178.331 176.300 -0.150 0.000 1.142 217 R CA 2.192 57.934 56.100 -0.598 0.000 0.960 217 R CB -0.701 29.159 30.300 -0.734 0.000 0.858 217 R HN 0.178 nan 8.270 nan 0.000 0.439 218 T N -0.475 114.072 114.554 -0.011 0.000 2.976 218 T HA 0.063 4.411 4.350 -0.003 0.000 0.257 218 T C 0.905 175.674 174.700 0.116 0.000 1.051 218 T CA 0.555 62.692 62.100 0.061 0.000 1.141 218 T CB 0.166 69.158 68.868 0.207 0.000 0.881 218 T HN -0.019 nan 8.240 nan 0.000 0.461 219 L N 0.490 121.836 121.223 0.206 0.000 2.640 219 L HA 0.467 4.806 4.340 -0.003 0.000 0.230 219 L C 1.101 178.180 176.870 0.349 0.000 1.123 219 L CA 0.333 55.330 54.840 0.262 0.000 0.900 219 L CB -0.626 41.542 42.059 0.182 0.000 1.146 219 L HN 0.414 nan 8.230 nan 0.000 0.484 220 G N -0.381 108.605 108.800 0.311 0.000 2.879 220 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.686 220 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.686 220 G C -0.047 174.993 174.900 0.232 0.000 1.115 220 G CA -0.480 44.793 45.100 0.287 0.000 0.770 220 G HN -0.014 nan 8.290 nan 0.000 0.601 221 T N 5.157 119.773 114.554 0.103 0.000 2.822 221 T HA 0.365 4.714 4.350 -0.003 0.000 0.288 221 T C -1.155 173.344 174.700 -0.335 0.000 0.991 221 T CA 0.619 62.525 62.100 -0.323 0.000 1.176 221 T CB 0.640 69.400 68.868 -0.181 0.000 0.951 221 T HN 0.666 nan 8.240 nan 0.000 0.526 222 P HA 0.258 nan 4.420 nan 0.000 0.269 222 P C -0.754 176.424 177.300 -0.202 0.000 1.209 222 P CA -0.223 62.579 63.100 -0.497 0.000 0.776 222 P CB 0.715 31.956 31.700 -0.764 0.000 0.876 223 D N -0.209 120.129 120.400 -0.103 0.000 2.752 223 D HA 0.145 4.784 4.640 -0.003 0.000 0.313 223 D C 0.551 176.809 176.300 -0.069 0.000 1.225 223 D CA -0.540 53.409 54.000 -0.085 0.000 0.976 223 D CB 0.135 40.918 40.800 -0.029 0.000 1.443 223 D HN 0.119 nan 8.370 nan 0.000 0.515 224 E N -0.479 119.670 120.200 -0.085 0.000 2.347 224 E HA 0.014 4.362 4.350 -0.003 0.000 0.196 224 E C 1.840 178.441 176.600 0.003 0.000 1.008 224 E CA 0.372 56.731 56.400 -0.069 0.000 0.852 224 E CB 0.150 29.797 29.700 -0.089 0.000 0.783 224 E HN 0.320 nan 8.360 nan 0.000 0.505 225 V N 1.060 120.983 119.914 0.015 0.000 2.283 225 V HA -0.180 3.938 4.120 -0.003 0.000 0.243 225 V C 2.522 178.652 176.094 0.061 0.000 1.039 225 V CA 1.752 64.071 62.300 0.032 0.000 1.016 225 V CB -0.369 31.471 31.823 0.030 0.000 0.650 225 V HN 0.221 nan 8.190 nan 0.000 0.449 226 V N -4.637 115.332 119.914 0.091 0.000 3.052 226 V HA 0.073 4.191 4.120 -0.003 0.000 0.254 226 V C 0.886 177.105 176.094 0.209 0.000 1.100 226 V CA 0.478 62.857 62.300 0.132 0.000 1.112 226 V CB -0.002 31.928 31.823 0.178 0.000 0.738 226 V HN 0.600 nan 8.190 nan 0.000 0.469 227 W N 2.498 123.780 121.300 -0.031 0.000 1.949 227 W HA 0.580 5.238 4.660 -0.004 0.000 0.299 227 W C -3.295 173.186 176.519 -0.064 0.000 0.959 227 W CA -3.371 53.955 57.345 -0.032 0.000 1.665 227 W CB 0.583 30.003 29.460 -0.065 0.000 1.829 227 W HN 0.143 nan 8.180 nan 0.000 0.375 228 P HA 0.193 nan 4.420 nan 0.000 0.258 228 P C 0.937 178.262 177.300 0.042 0.000 1.187 228 P CA 2.429 65.581 63.100 0.087 0.000 0.767 228 P CB 0.494 32.249 31.700 0.091 0.000 0.770 229 G N 2.124 110.849 108.800 -0.124 0.000 2.253 229 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.209 229 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.209 229 G C 0.961 175.608 174.900 -0.420 0.000 0.997 229 G CA 0.084 45.074 45.100 -0.184 0.000 0.640 229 G HN 0.500 nan 8.290 nan 0.000 0.496 230 V N 2.104 121.600 119.914 -0.697 0.000 2.469 230 V HA -0.099 4.019 4.120 -0.003 0.000 0.251 230 V C 2.920 178.457 176.094 -0.927 0.000 1.064 230 V CA 3.981 65.613 62.300 -1.114 0.000 1.066 230 V CB -0.507 30.567 31.823 -1.249 0.000 0.667 230 V HN 1.090 nan 8.190 nan 0.000 0.461 231 T N -3.266 110.748 114.554 -0.900 0.000 3.085 231 T HA -0.002 4.347 4.350 -0.003 0.000 0.263 231 T C 1.542 175.983 174.700 -0.433 0.000 1.127 231 T CA 1.168 62.597 62.100 -1.118 0.000 1.103 231 T CB -0.193 68.253 68.868 -0.702 0.000 0.921 231 T HN 0.504 nan 8.240 nan 0.000 0.510 232 S N 0.970 116.489 115.700 -0.303 0.000 2.575 232 S HA 0.390 4.859 4.470 -0.003 0.000 0.215 232 S C 0.600 175.143 174.600 -0.094 0.000 0.966 232 S CA -0.306 57.809 58.200 -0.141 0.000 0.911 232 S CB -0.369 62.764 63.200 -0.111 0.000 0.780 232 S HN 0.514 nan 8.310 nan 0.000 0.514 233 M N 1.797 121.322 119.600 -0.126 0.000 2.242 233 M HA 0.194 4.672 4.480 -0.003 0.000 0.344 233 M C -1.745 174.575 176.300 0.032 0.000 1.140 233 M CA -1.981 53.288 55.300 -0.051 0.000 1.160 233 M CB 0.079 32.617 32.600 -0.104 0.000 1.491 233 M HN -0.161 nan 8.290 nan 0.000 0.459 234 P HA -0.151 nan 4.420 nan 0.000 0.218 234 P C 0.068 177.395 177.300 0.044 0.000 1.148 234 P CA 1.375 64.495 63.100 0.033 0.000 0.822 234 P CB 0.211 31.926 31.700 0.026 0.000 0.784 235 D N -3.846 116.601 120.400 0.079 0.000 2.469 235 D HA 0.054 4.692 4.640 -0.003 0.000 0.215 235 D C -0.029 176.345 176.300 0.124 0.000 1.154 235 D CA -0.353 53.699 54.000 0.086 0.000 0.832 235 D CB -0.308 40.553 40.800 0.102 0.000 1.008 235 D HN 0.180 nan 8.370 nan 0.000 0.506 236 Y N 2.501 122.812 120.300 0.018 0.000 2.377 236 Y HA 0.182 4.730 4.550 -0.003 0.000 0.330 236 Y C -0.126 175.560 175.900 -0.356 0.000 1.108 236 Y CA -0.026 58.053 58.100 -0.034 0.000 1.308 236 Y CB 0.458 38.883 38.460 -0.058 0.000 1.216 236 Y HN -0.387 nan 8.280 nan 0.000 0.518 237 K N 7.807 127.121 120.400 -1.810 0.000 2.345 237 K HA 0.285 4.604 4.320 -0.003 0.000 0.255 237 K C -2.389 173.397 176.600 -1.357 0.000 0.934 237 K CA -2.056 53.456 56.287 -1.292 0.000 0.801 237 K CB 1.651 33.493 32.500 -1.097 0.000 1.137 237 K HN 0.372 nan 8.250 nan 0.000 0.424 238 P HA -0.126 nan 4.420 nan 0.000 0.225 238 P C 0.864 178.030 177.300 -0.223 0.000 1.148 238 P CA 1.049 64.009 63.100 -0.233 0.000 0.779 238 P CB 0.274 31.934 31.700 -0.065 0.000 0.780 239 S N -2.452 113.076 115.700 -0.287 0.000 2.593 239 S HA 0.052 4.520 4.470 -0.003 0.000 0.217 239 S C 0.519 175.095 174.600 -0.040 0.000 0.966 239 S CA -0.361 57.750 58.200 -0.148 0.000 0.914 239 S CB -1.109 62.023 63.200 -0.114 0.000 0.776 239 S HN -0.158 nan 8.310 nan 0.000 0.523 240 F N 3.857 123.743 119.950 -0.106 0.000 2.612 240 F HA 0.301 4.827 4.527 -0.003 0.000 0.389 240 F C -1.964 173.709 175.800 -0.211 0.000 1.055 240 F CA -2.593 55.386 58.000 -0.035 0.000 1.232 240 F CB -0.824 38.214 39.000 0.063 0.000 1.044 240 F HN 0.076 nan 8.300 nan 0.000 0.560 241 P HA -0.042 nan 4.420 nan 0.000 0.266 241 P C -0.798 176.169 177.300 -0.555 0.000 1.186 241 P CA 0.170 62.877 63.100 -0.656 0.000 0.767 241 P CB 0.308 31.116 31.700 -1.486 0.000 0.820 242 K N 2.779 122.909 120.400 -0.451 0.000 2.357 242 K HA 0.228 4.546 4.320 -0.003 0.000 0.251 242 K C -0.386 176.123 176.600 -0.151 0.000 1.069 242 K CA -0.313 55.856 56.287 -0.196 0.000 0.994 242 K CB 0.745 33.182 32.500 -0.104 0.000 1.411 242 K HN 0.489 nan 8.250 nan 0.000 0.450 243 W N 1.262 122.540 121.300 -0.036 0.000 2.251 243 W HA 0.335 4.991 4.660 -0.006 0.000 0.329 243 W C 0.505 177.037 176.519 0.021 0.000 1.234 243 W CA -0.799 56.545 57.345 -0.002 0.000 1.228 243 W CB 1.062 30.536 29.460 0.023 0.000 1.135 243 W HN 0.441 nan 8.180 nan 0.000 0.576 244 A N 2.953 125.935 122.820 0.270 0.000 2.302 244 A HA 0.433 4.751 4.320 -0.003 0.000 0.285 244 A C 0.114 177.805 177.584 0.178 0.000 1.105 244 A CA -0.689 51.455 52.037 0.177 0.000 0.816 244 A CB 0.479 19.553 19.000 0.124 0.000 1.067 244 A HN 0.690 nan 8.150 nan 0.000 0.489 245 R N 1.491 122.088 120.500 0.161 0.000 2.442 245 R HA 0.157 4.496 4.340 -0.003 0.000 0.291 245 R C -0.058 176.314 176.300 0.119 0.000 1.069 245 R CA -0.045 56.152 56.100 0.163 0.000 1.022 245 R CB 0.212 30.622 30.300 0.184 0.000 0.976 245 R HN 0.826 nan 8.270 nan 0.000 0.443 246 Q N 2.180 122.034 119.800 0.089 0.000 2.432 246 Q HA -0.029 4.310 4.340 -0.003 0.000 0.264 246 Q C -0.752 175.293 176.000 0.075 0.000 1.035 246 Q CA 0.585 56.413 55.803 0.042 0.000 0.908 246 Q CB 0.702 29.420 28.738 -0.034 0.000 1.280 246 Q HN 0.563 nan 8.270 nan 0.000 0.455 247 D N 1.655 122.087 120.400 0.054 0.000 2.302 247 D HA -0.006 4.632 4.640 -0.003 0.000 0.248 247 D C 0.066 176.395 176.300 0.049 0.000 1.094 247 D CA -0.168 53.889 54.000 0.095 0.000 0.897 247 D CB 0.391 41.231 40.800 0.066 0.000 1.200 247 D HN 0.438 nan 8.370 nan 0.000 0.429 248 F N 0.841 120.756 119.950 -0.058 0.000 2.307 248 F HA -0.193 4.334 4.527 -0.001 0.000 0.301 248 F C 2.628 178.362 175.800 -0.109 0.000 1.076 248 F CA 1.116 59.054 58.000 -0.102 0.000 1.383 248 F CB -0.495 38.430 39.000 -0.124 0.000 1.055 248 F HN 0.395 nan 8.300 nan 0.000 0.526 249 S N -0.591 115.123 115.700 0.023 0.000 2.399 249 S HA -0.238 4.230 4.470 -0.003 0.000 0.231 249 S C 2.077 176.631 174.600 -0.077 0.000 1.022 249 S CA 1.153 59.339 58.200 -0.024 0.000 0.983 249 S CB -0.539 62.660 63.200 -0.002 0.000 0.803 249 S HN 0.450 nan 8.310 nan 0.000 0.480 250 K N 0.504 120.848 120.400 -0.095 0.000 2.296 250 K HA 0.113 4.432 4.320 -0.003 0.000 0.200 250 K C 1.645 178.124 176.600 -0.201 0.000 1.048 250 K CA 0.791 57.004 56.287 -0.124 0.000 0.966 250 K CB -0.031 32.409 32.500 -0.099 0.000 0.754 250 K HN 0.345 nan 8.250 nan 0.000 0.466 251 V N 0.407 120.139 119.914 -0.304 0.000 2.599 251 V HA -0.085 4.033 4.120 -0.003 0.000 0.245 251 V C 1.172 177.037 176.094 -0.381 0.000 1.046 251 V CA 1.169 63.210 62.300 -0.431 0.000 1.065 251 V CB 1.018 32.385 31.823 -0.761 0.000 0.703 251 V HN 0.278 nan 8.190 nan 0.000 0.464 252 V N -1.857 117.863 119.914 -0.324 0.000 2.724 252 V HA 0.457 4.575 4.120 -0.003 0.000 0.341 252 V C -2.646 173.335 176.094 -0.188 0.000 1.254 252 V CA -1.816 60.318 62.300 -0.276 0.000 1.261 252 V CB 0.214 31.829 31.823 -0.346 0.000 1.445 252 V HN 0.286 nan 8.190 nan 0.000 0.652 253 P HA 0.367 nan 4.420 nan 0.000 0.269 253 P C -2.438 174.805 177.300 -0.095 0.000 1.209 253 P CA -0.810 62.229 63.100 -0.102 0.000 0.776 253 P CB 0.884 32.533 31.700 -0.085 0.000 0.876 254 P HA 0.223 nan 4.420 nan 0.000 0.304 254 P C -0.103 177.176 177.300 -0.034 0.000 1.747 254 P CA -0.793 62.278 63.100 -0.048 0.000 1.355 254 P CB 0.121 31.802 31.700 -0.032 0.000 1.657 255 L N 2.479 123.668 121.223 -0.057 0.000 2.667 255 L HA -0.061 4.277 4.340 -0.003 0.000 0.296 255 L C 0.411 177.270 176.870 -0.018 0.000 1.252 255 L CA 0.732 55.544 54.840 -0.046 0.000 0.891 255 L CB -0.306 41.661 42.059 -0.154 0.000 1.141 255 L HN 0.175 nan 8.230 nan 0.000 0.501 256 D N 1.855 122.279 120.400 0.041 0.000 2.358 256 D HA 0.082 4.720 4.640 -0.003 0.000 0.244 256 D C 0.772 177.091 176.300 0.031 0.000 1.163 256 D CA -0.238 53.794 54.000 0.055 0.000 0.945 256 D CB 0.505 41.371 40.800 0.110 0.000 1.152 256 D HN 0.622 nan 8.370 nan 0.000 0.451 257 E N -0.198 120.024 120.200 0.036 0.000 2.160 257 E HA -0.210 4.139 4.350 -0.003 0.000 0.195 257 E C 1.002 177.618 176.600 0.027 0.000 0.991 257 E CA 1.464 57.876 56.400 0.020 0.000 0.810 257 E CB -0.140 29.577 29.700 0.027 0.000 0.742 257 E HN 0.483 nan 8.360 nan 0.000 0.466 258 D N -0.923 119.534 120.400 0.094 0.000 2.097 258 D HA -0.095 4.543 4.640 -0.003 0.000 0.197 258 D C 1.843 178.090 176.300 -0.089 0.000 0.984 258 D CA 1.448 55.558 54.000 0.183 0.000 0.826 258 D CB -0.619 40.395 40.800 0.356 0.000 0.973 258 D HN 0.371 nan 8.370 nan 0.000 0.460 259 G N 0.820 109.414 108.800 -0.343 0.000 2.421 259 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.216 259 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.216 259 G C 1.751 176.355 174.900 -0.494 0.000 1.171 259 G CA 0.330 44.834 45.100 -0.993 0.000 0.775 259 G HN 0.196 nan 8.290 nan 0.000 0.543 260 R N 0.131 120.463 120.500 -0.280 0.000 2.083 260 R HA -0.073 4.266 4.340 -0.003 0.000 0.237 260 R C 2.932 179.098 176.300 -0.223 0.000 1.137 260 R CA 1.459 57.451 56.100 -0.180 0.000 0.951 260 R CB -0.603 29.659 30.300 -0.064 0.000 0.851 260 R HN 0.385 nan 8.270 nan 0.000 0.434 261 S N 0.838 116.435 115.700 -0.173 0.000 2.359 261 S HA -0.153 4.316 4.470 -0.003 0.000 0.224 261 S C 1.883 176.351 174.600 -0.220 0.000 1.035 261 S CA 1.243 59.356 58.200 -0.145 0.000 1.018 261 S CB -0.281 62.938 63.200 0.031 0.000 0.876 261 S HN 0.199 nan 8.310 nan 0.000 0.448 262 L N 1.661 122.661 121.223 -0.372 0.000 1.971 262 L HA -0.076 4.262 4.340 -0.003 0.000 0.215 262 L C 2.228 178.916 176.870 -0.303 0.000 1.072 262 L CA 2.094 56.611 54.840 -0.539 0.000 0.758 262 L CB -1.177 40.401 42.059 -0.802 0.000 0.889 262 L HN 0.468 nan 8.230 nan 0.000 0.433 263 L N -0.389 120.688 121.223 -0.243 0.000 2.043 263 L HA -0.222 4.116 4.340 -0.003 0.000 0.212 263 L C 2.755 179.405 176.870 -0.367 0.000 1.075 263 L CA 2.317 57.045 54.840 -0.187 0.000 0.752 263 L CB -0.992 40.932 42.059 -0.226 0.000 0.891 263 L HN 0.642 nan 8.230 nan 0.000 0.432 264 S N -1.597 113.711 115.700 -0.653 0.000 2.419 264 S HA -0.235 4.234 4.470 -0.003 0.000 0.233 264 S C 1.803 175.918 174.600 -0.808 0.000 1.016 264 S CA 1.246 58.838 58.200 -1.013 0.000 0.974 264 S CB -0.624 61.862 63.200 -1.191 0.000 0.786 264 S HN 0.729 nan 8.310 nan 0.000 0.492 265 Q N 0.043 119.461 119.800 -0.637 0.000 2.331 265 Q HA 0.233 4.571 4.340 -0.003 0.000 0.203 265 Q C 2.063 177.825 176.000 -0.396 0.000 0.944 265 Q CA 0.864 56.244 55.803 -0.705 0.000 0.892 265 Q CB -0.256 28.308 28.738 -0.291 0.000 0.983 265 Q HN 0.625 nan 8.270 nan 0.000 0.482 266 M N -0.276 119.164 119.600 -0.267 0.000 2.349 266 M HA -0.060 4.418 4.480 -0.003 0.000 0.266 266 M C 0.555 176.769 176.300 -0.143 0.000 1.076 266 M CA 0.793 56.017 55.300 -0.126 0.000 1.126 266 M CB 0.374 32.930 32.600 -0.073 0.000 1.392 266 M HN 0.095 nan 8.290 nan 0.000 0.440 267 L N -0.574 120.486 121.223 -0.272 0.000 2.791 267 L HA 0.176 4.514 4.340 -0.003 0.000 0.239 267 L C 0.015 176.859 176.870 -0.044 0.000 1.203 267 L CA 0.015 54.661 54.840 -0.324 0.000 1.002 267 L CB -1.257 40.565 42.059 -0.394 0.000 1.295 267 L HN 0.077 nan 8.230 nan 0.000 0.504 268 H N -1.064 117.986 119.070 -0.034 0.000 3.034 268 H HA -0.048 4.506 4.556 -0.003 0.000 0.324 268 H C 0.841 176.166 175.328 -0.005 0.000 1.015 268 H CA 0.467 56.495 56.048 -0.033 0.000 1.429 268 H CB 0.551 30.293 29.762 -0.034 0.000 1.429 268 H HN 0.086 nan 8.280 nan 0.000 0.585 269 Y N 0.898 121.249 120.300 0.086 0.000 2.053 269 Y HA -0.233 4.315 4.550 -0.004 0.000 0.277 269 Y C 1.462 176.772 175.900 -0.983 0.000 1.159 269 Y CA 1.804 59.709 58.100 -0.325 0.000 1.125 269 Y CB -0.165 38.199 38.460 -0.160 0.000 0.969 269 Y HN 0.581 nan 8.280 nan 0.000 0.492 270 D N 0.877 120.895 120.400 -0.637 0.000 2.401 270 D HA -0.001 4.637 4.640 -0.003 0.000 0.254 270 D C -1.823 174.270 176.300 -0.346 0.000 1.192 270 D CA -1.826 51.699 54.000 -0.792 0.000 0.885 270 D CB 1.118 41.733 40.800 -0.307 0.000 1.147 270 D HN 0.054 nan 8.370 nan 0.000 0.478 271 P HA -0.063 nan 4.420 nan 0.000 0.226 271 P C 0.327 177.636 177.300 0.015 0.000 1.153 271 P CA 0.793 63.865 63.100 -0.046 0.000 0.777 271 P CB 0.292 32.015 31.700 0.038 0.000 0.794 272 N N -0.059 118.646 118.700 0.009 0.000 2.409 272 N HA -0.039 4.699 4.740 -0.003 0.000 0.179 272 N C 1.480 177.006 175.510 0.027 0.000 1.032 272 N CA 0.769 53.838 53.050 0.032 0.000 0.898 272 N CB -0.254 38.260 38.487 0.045 0.000 0.971 272 N HN 0.199 nan 8.380 nan 0.000 0.441 273 K N 0.146 120.547 120.400 0.002 0.000 2.361 273 K HA 0.127 4.445 4.320 -0.003 0.000 0.194 273 K C 0.285 177.001 176.600 0.193 0.000 1.032 273 K CA -0.204 56.093 56.287 0.018 0.000 1.048 273 K CB 0.505 32.900 32.500 -0.176 0.000 0.842 273 K HN 0.062 nan 8.250 nan 0.000 0.526 274 R N 2.179 122.775 120.500 0.160 0.000 2.489 274 R HA 0.112 4.450 4.340 -0.003 0.000 0.287 274 R C -0.047 176.329 176.300 0.126 0.000 1.053 274 R CA -0.072 56.134 56.100 0.176 0.000 1.036 274 R CB 0.265 30.649 30.300 0.140 0.000 0.966 274 R HN 0.091 nan 8.270 nan 0.000 0.432 275 I N 3.490 124.118 120.570 0.096 0.000 2.872 275 I HA -0.110 4.058 4.170 -0.003 0.000 0.291 275 I C 0.369 176.541 176.117 0.092 0.000 1.216 275 I CA 0.597 61.950 61.300 0.088 0.000 1.424 275 I CB 0.703 38.745 38.000 0.069 0.000 1.351 275 I HN 0.831 nan 8.210 nan 0.000 0.592 276 S N 5.693 121.448 115.700 0.092 0.000 2.669 276 S HA 0.462 4.931 4.470 -0.003 0.000 0.270 276 S C 0.948 175.609 174.600 0.103 0.000 1.225 276 S CA -0.223 58.037 58.200 0.100 0.000 0.991 276 S CB 1.624 64.875 63.200 0.085 0.000 0.987 276 S HN 0.790 nan 8.310 nan 0.000 0.552 277 A N 1.072 123.964 122.820 0.120 0.000 1.898 277 A HA -0.048 4.270 4.320 -0.003 0.000 0.216 277 A C 2.154 179.749 177.584 0.019 0.000 1.181 277 A CA 1.546 53.617 52.037 0.057 0.000 0.620 277 A CB -0.936 18.080 19.000 0.026 0.000 0.819 277 A HN 0.913 nan 8.150 nan 0.000 0.442 278 K N -0.242 120.181 120.400 0.037 0.000 2.032 278 K HA -0.164 4.154 4.320 -0.003 0.000 0.209 278 K C 2.085 178.715 176.600 0.048 0.000 1.048 278 K CA 1.484 57.785 56.287 0.023 0.000 0.927 278 K CB -0.298 32.223 32.500 0.035 0.000 0.712 278 K HN 0.389 nan 8.250 nan 0.000 0.441 279 A N 0.602 123.468 122.820 0.077 0.000 1.970 279 A HA 0.065 4.383 4.320 -0.003 0.000 0.216 279 A C 2.224 179.904 177.584 0.161 0.000 1.170 279 A CA 1.344 53.444 52.037 0.105 0.000 0.645 279 A CB -0.426 18.633 19.000 0.098 0.000 0.816 279 A HN 0.448 nan 8.150 nan 0.000 0.447 280 A N 0.115 123.032 122.820 0.161 0.000 1.933 280 A HA -0.063 4.256 4.320 -0.003 0.000 0.218 280 A C 2.042 179.836 177.584 0.350 0.000 1.175 280 A CA 1.428 53.614 52.037 0.248 0.000 0.628 280 A CB -0.635 18.468 19.000 0.172 0.000 0.814 280 A HN 0.468 nan 8.150 nan 0.000 0.444 281 L N -1.033 120.267 121.223 0.130 0.000 2.261 281 L HA -0.186 4.152 4.340 -0.003 0.000 0.216 281 L C 2.573 179.625 176.870 0.304 0.000 1.114 281 L CA 0.963 55.832 54.840 0.048 0.000 0.777 281 L CB -0.273 41.687 42.059 -0.165 0.000 0.910 281 L HN 0.437 nan 8.230 nan 0.000 0.440 282 A N -2.527 120.460 122.820 0.279 0.000 2.308 282 A HA -0.003 4.315 4.320 -0.003 0.000 0.217 282 A C 0.786 178.539 177.584 0.282 0.000 1.216 282 A CA -0.225 51.957 52.037 0.241 0.000 0.864 282 A CB -0.509 18.578 19.000 0.145 0.000 0.902 282 A HN 0.280 nan 8.150 nan 0.000 0.499 283 H N 0.822 120.086 119.070 0.324 0.000 2.732 283 H HA 0.136 4.691 4.556 -0.003 0.000 0.351 283 H C -1.830 173.631 175.328 0.222 0.000 1.090 283 H CA -1.369 54.830 56.048 0.252 0.000 1.431 283 H CB 1.280 31.188 29.762 0.244 0.000 1.447 283 H HN -0.007 nan 8.280 nan 0.000 0.582 284 P HA -0.172 nan 4.420 nan 0.000 0.220 284 P C 1.327 178.746 177.300 0.198 0.000 1.144 284 P CA 0.857 63.987 63.100 0.051 0.000 0.800 284 P CB -0.232 31.419 31.700 -0.081 0.000 0.772 285 F N -0.864 119.209 119.950 0.205 0.000 2.408 285 F HA -0.087 4.439 4.527 -0.003 0.000 0.300 285 F C 1.136 176.753 175.800 -0.305 0.000 1.090 285 F CA 1.189 59.105 58.000 -0.141 0.000 1.427 285 F CB -0.406 38.336 39.000 -0.430 0.000 1.070 285 F HN -0.181 nan 8.300 nan 0.000 0.549 286 F N -0.628 119.358 119.950 0.059 0.000 2.661 286 F HA 0.220 4.745 4.527 -0.003 0.000 0.306 286 F C 1.930 177.626 175.800 -0.174 0.000 1.094 286 F CA -0.210 57.699 58.000 -0.152 0.000 1.254 286 F CB -0.828 38.170 39.000 -0.002 0.000 1.040 286 F HN -0.105 nan 8.300 nan 0.000 0.562 287 Q N 0.716 120.540 119.800 0.040 0.000 2.181 287 Q HA -0.198 4.141 4.340 -0.003 0.000 0.205 287 Q C 0.905 176.864 176.000 -0.068 0.000 0.980 287 Q CA 1.764 57.566 55.803 -0.003 0.000 0.862 287 Q CB -0.053 28.686 28.738 0.003 0.000 0.905 287 Q HN 0.417 nan 8.270 nan 0.000 0.429 288 D N -1.017 119.311 120.400 -0.121 0.000 2.525 288 D HA 0.028 4.666 4.640 -0.003 0.000 0.229 288 D C -0.069 176.125 176.300 -0.177 0.000 1.202 288 D CA -0.276 53.643 54.000 -0.135 0.000 0.828 288 D CB -0.154 40.572 40.800 -0.124 0.000 1.008 288 D HN -0.067 nan 8.370 nan 0.000 0.493 289 V N 1.571 121.356 119.914 -0.216 0.000 2.599 289 V HA 0.326 4.444 4.120 -0.003 0.000 0.300 289 V C 0.379 176.333 176.094 -0.234 0.000 1.034 289 V CA 0.818 62.952 62.300 -0.277 0.000 1.115 289 V CB 0.562 32.076 31.823 -0.516 0.000 0.934 289 V HN 0.597 nan 8.190 nan 0.000 0.485 290 T N 3.327 117.772 114.554 -0.181 0.000 2.858 290 T HA 0.504 4.852 4.350 -0.003 0.000 0.285 290 T C -0.505 174.133 174.700 -0.103 0.000 1.052 290 T CA -0.883 61.139 62.100 -0.129 0.000 1.009 290 T CB 1.637 70.446 68.868 -0.099 0.000 1.241 290 T HN 0.657 nan 8.240 nan 0.000 0.542 291 K N 1.905 122.262 120.400 -0.071 0.000 2.562 291 K HA 0.450 4.768 4.320 -0.003 0.000 0.206 291 K C -2.583 173.984 176.600 -0.054 0.000 1.033 291 K CA -1.650 54.608 56.287 -0.048 0.000 1.029 291 K CB 0.299 32.788 32.500 -0.019 0.000 1.393 291 K HN 0.429 nan 8.250 nan 0.000 0.539 292 P HA 0.134 nan 4.420 nan 0.000 0.278 292 P C -0.802 176.455 177.300 -0.071 0.000 1.266 292 P CA -0.687 62.370 63.100 -0.071 0.000 0.807 292 P CB 0.887 32.542 31.700 -0.075 0.000 1.094 293 V N 2.726 122.601 119.914 -0.066 0.000 2.461 293 V HA 0.264 4.382 4.120 -0.003 0.000 0.275 293 V C -1.743 174.308 176.094 -0.071 0.000 1.047 293 V CA -1.240 61.015 62.300 -0.075 0.000 0.955 293 V CB 0.398 32.163 31.823 -0.097 0.000 0.988 293 V HN 0.637 nan 8.190 nan 0.000 0.471 294 P HA 0.194 nan 4.420 nan 0.000 0.278 294 P C -0.564 176.742 177.300 0.010 0.000 1.238 294 P CA -0.367 62.714 63.100 -0.030 0.000 0.794 294 P CB 0.575 32.118 31.700 -0.262 0.000 0.955 295 H N 2.490 121.654 119.070 0.157 0.000 2.969 295 H HA 0.210 4.765 4.556 -0.003 0.000 0.269 295 H C 0.126 175.586 175.328 0.220 0.000 1.223 295 H CA -0.158 55.981 56.048 0.152 0.000 1.400 295 H CB 0.132 29.979 29.762 0.143 0.000 1.500 295 H HN 0.208 nan 8.280 nan 0.000 0.486 296 L N 2.451 123.804 121.223 0.217 0.000 2.416 296 L HA 0.331 4.669 4.340 -0.003 0.000 0.263 296 L C 1.107 178.082 176.870 0.176 0.000 1.065 296 L CA -0.213 54.732 54.840 0.175 0.000 0.798 296 L CB 0.845 42.923 42.059 0.032 0.000 1.267 296 L HN 0.444 nan 8.230 nan 0.000 0.467 297 R N 1.250 121.844 120.500 0.157 0.000 2.881 297 R HA 0.366 4.704 4.340 -0.003 0.000 0.331 297 R C -0.796 175.567 176.300 0.105 0.000 1.207 297 R CA -0.199 55.975 56.100 0.124 0.000 1.265 297 R CB 0.097 30.473 30.300 0.126 0.000 1.351 297 R HN 0.509 nan 8.270 nan 0.000 0.613 298 L N 0.000 121.272 121.223 0.082 0.000 2.949 298 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 298 L CA 0.000 54.888 54.840 0.080 0.000 0.813 298 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502