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 3i6e_1_C DATA FIRST_RESID 6 DATA SEQUENCE LEQKIIAMDL WHLALPVXXX XXXXXXXXXX XCEIVVLRLV AEGGAEGFGE DATA SEQUENCE ASPWAVFTGT PEASYAALDR YLRPLVIGRR VGDRVAIMDE AARAVAHCTE DATA SEQUENCE AKAALDSALL DLAGRISNLP VWALLGGKCR DTIPLSCSIA NPDFDADIAL DATA SEQUENCE MERLRADGVG LIKLKTGFRD HAFDIMRLEL IARDFPEFRV RVDYNQGLEI DATA SEQUENCE DEAVPRVLDV AQFQPDFIEQ PVRAHHFELM ARLRGLTDVP LLADESVYGP DATA SEQUENCE EDMVRAAHEG ICDGVSIKIM KSGGLTRAQT VARIAAAHGL MAYGGDMFEA DATA SEQUENCE GLAHLAGTHM IAATPEITLG CEFYQASYFL NEDILETPFR VEAGQVIVPD DATA SEQUENCE GPGLGARADP EKLEHYAVRR 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.860 176.870 -0.017 0.000 1.165 6 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 6 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 7 E N 1.348 121.539 120.200 -0.015 0.000 2.371 7 E HA -0.023 4.328 4.350 0.001 0.000 0.194 7 E C 0.787 177.378 176.600 -0.014 0.000 1.012 7 E CA 0.215 56.607 56.400 -0.013 0.000 0.860 7 E CB 0.222 29.916 29.700 -0.011 0.000 0.811 7 E HN 0.620 nan 8.360 nan 0.000 0.502 8 Q N 1.359 121.149 119.800 -0.016 0.000 2.421 8 Q HA 0.132 4.473 4.340 0.001 0.000 0.255 8 Q C -0.343 175.645 176.000 -0.019 0.000 1.013 8 Q CA 0.255 56.047 55.803 -0.017 0.000 0.895 8 Q CB 0.705 29.432 28.738 -0.018 0.000 1.271 8 Q HN -0.214 nan 8.270 nan 0.000 0.460 9 K N 1.691 122.080 120.400 -0.020 0.000 2.087 9 K HA 0.433 4.753 4.320 0.001 0.000 0.255 9 K C -0.382 176.202 176.600 -0.027 0.000 0.988 9 K CA -0.686 55.587 56.287 -0.022 0.000 0.915 9 K CB 1.023 33.511 32.500 -0.020 0.000 1.043 9 K HN 0.516 nan 8.250 nan 0.000 0.457 10 I N 3.393 123.945 120.570 -0.030 0.000 2.352 10 I HA 0.067 4.238 4.170 0.001 0.000 0.290 10 I C 1.279 177.374 176.117 -0.037 0.000 1.036 10 I CA -0.007 61.271 61.300 -0.037 0.000 1.336 10 I CB 0.505 38.482 38.000 -0.040 0.000 1.407 10 I HN 0.645 nan 8.210 nan 0.000 0.497 11 I N 3.007 123.554 120.570 -0.038 0.000 4.057 11 I HA 0.598 4.769 4.170 0.001 0.000 0.334 11 I C 0.585 176.677 176.117 -0.042 0.000 1.308 11 I CA -0.033 61.246 61.300 -0.036 0.000 1.125 11 I CB 0.401 38.384 38.000 -0.029 0.000 1.034 11 I HN 0.503 nan 8.210 nan 0.000 0.401 12 A N 1.825 124.615 122.820 -0.051 0.000 2.589 12 A HA 0.741 5.061 4.320 0.001 0.000 0.296 12 A C -1.138 176.401 177.584 -0.075 0.000 1.062 12 A CA -0.524 51.477 52.037 -0.060 0.000 0.686 12 A CB 1.729 20.697 19.000 -0.052 0.000 1.282 12 A HN 0.316 nan 8.150 nan 0.000 0.404 13 M N 2.487 122.033 119.600 -0.091 0.000 2.151 13 M HA 0.476 4.957 4.480 0.001 0.000 0.290 13 M C -2.027 174.178 176.300 -0.159 0.000 0.965 13 M CA -0.356 54.878 55.300 -0.110 0.000 0.930 13 M CB 1.376 33.911 32.600 -0.108 0.000 1.560 13 M HN 0.678 nan 8.290 nan 0.000 0.438 14 D N 5.973 126.261 120.400 -0.187 0.000 2.350 14 D HA 0.634 5.275 4.640 0.001 0.000 0.245 14 D C -1.087 174.918 176.300 -0.491 0.000 1.036 14 D CA -0.187 53.572 54.000 -0.402 0.000 0.848 14 D CB 2.561 43.086 40.800 -0.458 0.000 1.307 14 D HN 0.618 nan 8.370 nan 0.000 0.469 15 L N 0.900 121.736 121.223 -0.644 0.000 2.401 15 L HA 0.533 4.874 4.340 0.001 0.000 0.266 15 L C -0.887 175.803 176.870 -0.300 0.000 0.991 15 L CA -0.854 53.785 54.840 -0.334 0.000 0.818 15 L CB 2.608 44.449 42.059 -0.364 0.000 1.321 15 L HN 0.213 nan 8.230 nan 0.000 0.413 16 W N 1.816 123.264 121.300 0.246 0.000 2.715 16 W HA 0.300 4.961 4.660 0.001 0.000 0.331 16 W C -0.595 176.122 176.519 0.330 0.000 1.031 16 W CA -0.660 56.849 57.345 0.274 0.000 1.237 16 W CB 1.714 31.292 29.460 0.195 0.000 1.378 16 W HN 0.598 nan 8.180 nan 0.000 0.454 17 H N 3.917 123.211 119.070 0.374 0.000 2.652 17 H HA 0.496 5.053 4.556 0.001 0.000 0.298 17 H C -0.701 174.737 175.328 0.182 0.000 1.076 17 H CA -0.173 56.013 56.048 0.231 0.000 1.360 17 H CB 0.693 30.467 29.762 0.020 0.000 1.421 17 H HN 0.303 nan 8.280 nan 0.000 0.464 18 L N 3.989 125.491 121.223 0.466 0.000 2.334 18 L HA 0.636 4.977 4.340 0.001 0.000 0.270 18 L C -0.273 176.725 176.870 0.214 0.000 1.018 18 L CA -1.135 53.870 54.840 0.274 0.000 0.811 18 L CB 1.838 44.013 42.059 0.193 0.000 1.271 18 L HN 0.670 nan 8.230 nan 0.000 0.443 19 A N 3.161 126.047 122.820 0.111 0.000 2.466 19 A HA 0.674 4.994 4.320 0.001 0.000 0.291 19 A C -0.863 176.719 177.584 -0.003 0.000 1.234 19 A CA -0.381 51.689 52.037 0.054 0.000 0.752 19 A CB 0.399 19.409 19.000 0.016 0.000 1.153 19 A HN 0.593 nan 8.150 nan 0.000 0.458 20 L N 3.312 124.478 121.223 -0.096 0.000 2.282 20 L HA 0.415 4.756 4.340 0.001 0.000 0.288 20 L C -2.323 174.427 176.870 -0.201 0.000 1.033 20 L CA -2.015 52.650 54.840 -0.292 0.000 0.807 20 L CB 1.665 43.533 42.059 -0.317 0.000 1.209 20 L HN 0.395 nan 8.230 nan 0.000 0.423 21 P HA 0.106 nan 4.420 nan 0.000 0.271 21 P C -0.542 176.623 177.300 -0.224 0.000 1.218 21 P CA -0.267 62.752 63.100 -0.136 0.000 0.780 21 P CB 1.113 32.789 31.700 -0.039 0.000 0.901 38 E N 4.862 125.142 120.200 0.133 0.000 2.179 38 E HA 0.809 5.159 4.350 0.001 0.000 0.275 38 E C -0.184 176.501 176.600 0.142 0.000 0.945 38 E CA -0.467 56.026 56.400 0.155 0.000 0.792 38 E CB 1.918 31.736 29.700 0.197 0.000 1.125 38 E HN 0.758 nan 8.360 nan 0.000 0.397 39 I N -2.013 118.639 120.570 0.137 0.000 3.279 39 I HA 0.665 4.836 4.170 0.001 0.000 0.315 39 I C -1.214 174.974 176.117 0.119 0.000 1.187 39 I CA -1.249 60.113 61.300 0.103 0.000 0.953 39 I CB 1.995 40.042 38.000 0.079 0.000 1.279 39 I HN 0.165 nan 8.210 nan 0.000 0.465 40 V N 3.040 123.022 119.914 0.114 0.000 2.483 40 V HA 0.463 4.584 4.120 0.001 0.000 0.297 40 V C -0.205 176.013 176.094 0.207 0.000 1.027 40 V CA -0.599 61.809 62.300 0.180 0.000 0.855 40 V CB 1.657 33.563 31.823 0.137 0.000 0.995 40 V HN 0.540 nan 8.190 nan 0.000 0.424 41 V N 5.913 126.017 119.914 0.316 0.000 2.472 41 V HA 0.564 4.685 4.120 0.001 0.000 0.290 41 V C -0.336 176.050 176.094 0.486 0.000 1.037 41 V CA -0.598 61.911 62.300 0.350 0.000 0.908 41 V CB 1.753 33.752 31.823 0.293 0.000 0.985 41 V HN 0.698 nan 8.190 nan 0.000 0.454 42 L N 5.244 126.695 121.223 0.380 0.000 2.365 42 L HA 0.721 5.061 4.340 0.001 0.000 0.273 42 L C -0.454 176.593 176.870 0.294 0.000 1.000 42 L CA -0.235 54.782 54.840 0.294 0.000 0.819 42 L CB 1.514 43.645 42.059 0.121 0.000 1.284 42 L HN 0.717 nan 8.230 nan 0.000 0.418 43 R N 5.456 126.082 120.500 0.210 0.000 2.561 43 R HA 0.684 5.025 4.340 0.001 0.000 0.297 43 R C -2.062 174.143 176.300 -0.159 0.000 0.969 43 R CA -0.674 55.330 56.100 -0.160 0.000 0.879 43 R CB 1.302 31.564 30.300 -0.063 0.000 1.178 43 R HN 0.825 nan 8.270 nan 0.000 0.445 44 L N 4.162 125.242 121.223 -0.238 0.000 2.365 44 L HA 0.585 4.926 4.340 0.001 0.000 0.273 44 L C -0.789 175.987 176.870 -0.156 0.000 1.000 44 L CA -1.197 53.554 54.840 -0.148 0.000 0.819 44 L CB 2.303 44.298 42.059 -0.108 0.000 1.284 44 L HN 0.325 nan 8.230 nan 0.000 0.418 45 V N 1.703 121.555 119.914 -0.103 0.000 2.540 45 V HA 0.726 4.847 4.120 0.001 0.000 0.302 45 V C 0.182 176.241 176.094 -0.057 0.000 1.035 45 V CA -0.556 61.696 62.300 -0.079 0.000 0.873 45 V CB 1.684 33.473 31.823 -0.056 0.000 0.992 45 V HN 0.886 nan 8.190 nan 0.000 0.428 46 A N 2.654 125.445 122.820 -0.048 0.000 2.256 46 A HA 0.609 4.930 4.320 0.001 0.000 0.318 46 A C 0.960 178.527 177.584 -0.028 0.000 1.103 46 A CA -0.402 51.612 52.037 -0.037 0.000 0.860 46 A CB 0.530 19.508 19.000 -0.036 0.000 1.182 46 A HN 0.908 nan 8.150 nan 0.000 0.501 47 E N 0.668 120.853 120.200 -0.024 0.000 2.070 47 E HA -0.207 4.143 4.350 0.001 0.000 0.197 47 E C 1.830 178.421 176.600 -0.015 0.000 1.004 47 E CA 1.491 57.880 56.400 -0.019 0.000 0.805 47 E CB -0.268 29.422 29.700 -0.017 0.000 0.744 47 E HN 0.850 nan 8.360 nan 0.000 0.451 48 G N -0.549 108.241 108.800 -0.016 0.000 2.498 48 G HA2 -0.058 3.902 3.960 0.001 0.000 0.219 48 G HA3 -0.058 3.902 3.960 0.001 0.000 0.219 48 G C 1.116 176.010 174.900 -0.011 0.000 1.119 48 G CA 0.804 45.896 45.100 -0.013 0.000 0.766 48 G HN 0.495 nan 8.290 nan 0.000 0.552 49 G N -1.471 107.321 108.800 -0.013 0.000 2.231 49 G HA2 0.161 4.122 3.960 0.001 0.000 0.206 49 G HA3 0.161 4.122 3.960 0.001 0.000 0.206 49 G C 0.587 175.480 174.900 -0.012 0.000 0.996 49 G CA 0.357 45.452 45.100 -0.009 0.000 0.645 49 G HN 1.336 nan 8.290 nan 0.000 0.498 50 A N 0.267 123.077 122.820 -0.018 0.000 2.466 50 A HA 0.591 4.911 4.320 0.001 0.000 0.238 50 A C 0.326 177.887 177.584 -0.039 0.000 1.074 50 A CA 0.717 52.742 52.037 -0.020 0.000 0.774 50 A CB 0.227 19.213 19.000 -0.025 0.000 1.015 50 A HN 0.509 nan 8.150 nan 0.000 0.498 51 E N 0.069 120.244 120.200 -0.042 0.000 2.266 51 E HA 0.566 4.917 4.350 0.001 0.000 0.268 51 E C -0.239 176.284 176.600 -0.129 0.000 0.879 51 E CA -0.661 55.670 56.400 -0.114 0.000 0.762 51 E CB 2.306 31.936 29.700 -0.117 0.000 1.199 51 E HN 0.787 nan 8.360 nan 0.000 0.422 52 G N 1.825 110.486 108.800 -0.232 0.000 2.566 52 G HA2 0.614 4.574 3.960 0.001 0.000 0.311 52 G HA3 0.614 4.574 3.960 0.001 0.000 0.311 52 G C -1.377 173.349 174.900 -0.291 0.000 1.322 52 G CA -0.387 44.622 45.100 -0.153 0.000 0.969 52 G HN 0.257 nan 8.290 nan 0.000 0.490 53 F N 0.419 120.378 119.950 0.015 0.000 2.522 53 F HA 0.789 5.317 4.527 0.001 0.000 0.324 53 F C 0.721 176.531 175.800 0.017 0.000 1.077 53 F CA -0.382 57.635 58.000 0.027 0.000 0.944 53 F CB 2.984 41.984 39.000 0.001 0.000 1.175 53 F HN 0.690 nan 8.300 nan 0.000 0.468 54 G N 1.193 110.139 108.800 0.244 0.000 2.706 54 G HA2 0.523 4.484 3.960 0.001 0.000 0.297 54 G HA3 0.523 4.484 3.960 0.001 0.000 0.297 54 G C -2.193 172.786 174.900 0.132 0.000 1.403 54 G CA -0.609 44.573 45.100 0.137 0.000 0.954 54 G HN 0.556 nan 8.290 nan 0.000 0.500 55 E N 0.423 120.667 120.200 0.074 0.000 2.222 55 E HA 0.652 5.003 4.350 0.001 0.000 0.267 55 E C -0.580 176.052 176.600 0.053 0.000 0.884 55 E CA -0.955 55.479 56.400 0.057 0.000 0.764 55 E CB 1.881 31.578 29.700 -0.005 0.000 1.169 55 E HN 0.675 nan 8.360 nan 0.000 0.413 56 A N 2.869 125.732 122.820 0.071 0.000 2.303 56 A HA 0.495 4.816 4.320 0.001 0.000 0.320 56 A C -0.793 176.838 177.584 0.078 0.000 1.192 56 A CA -0.672 51.409 52.037 0.073 0.000 0.821 56 A CB 1.281 20.328 19.000 0.079 0.000 1.188 56 A HN 0.471 nan 8.150 nan 0.000 0.492 57 S N 4.872 120.624 115.700 0.087 0.000 2.150 57 S HA 0.384 4.855 4.470 0.001 0.000 0.171 57 S C -2.741 171.963 174.600 0.174 0.000 1.620 57 S CA -0.975 57.296 58.200 0.118 0.000 1.190 57 S CB 0.326 63.583 63.200 0.096 0.000 1.102 57 S HN 0.690 nan 8.310 nan 0.000 0.464 58 P HA 0.104 nan 4.420 nan 0.000 0.275 58 P C -0.740 176.743 177.300 0.305 0.000 1.227 58 P CA -0.366 62.856 63.100 0.203 0.000 0.781 58 P CB 0.870 32.642 31.700 0.120 0.000 0.906 59 W N 3.861 125.220 121.300 0.099 0.000 2.363 59 W HA 0.350 5.011 4.660 0.001 0.000 0.314 59 W C 0.707 177.231 176.519 0.009 0.000 0.994 59 W CA -0.596 56.787 57.345 0.064 0.000 1.449 59 W CB 1.512 31.040 29.460 0.113 0.000 1.248 59 W HN 0.586 nan 8.180 nan 0.000 0.409 60 A N 3.282 125.899 122.820 -0.339 0.000 1.916 60 A HA -0.353 3.968 4.320 0.001 0.000 0.224 60 A C 1.862 179.302 177.584 -0.240 0.000 1.366 60 A CA 3.542 55.405 52.037 -0.290 0.000 0.692 60 A CB -1.147 17.630 19.000 -0.372 0.000 0.841 60 A HN 1.016 nan 8.150 nan 0.000 0.480 61 V N -4.936 114.703 119.914 -0.459 0.000 3.141 61 V HA 0.019 4.140 4.120 0.001 0.000 0.265 61 V C 1.842 178.029 176.094 0.155 0.000 1.126 61 V CA 1.802 63.952 62.300 -0.250 0.000 1.141 61 V CB -0.860 30.706 31.823 -0.427 0.000 0.743 61 V HN 0.378 nan 8.190 nan 0.000 0.492 62 F N 1.674 121.763 119.950 0.233 0.000 2.495 62 F HA 0.224 4.752 4.527 0.001 0.000 0.271 62 F C 2.726 178.695 175.800 0.280 0.000 0.889 62 F CA 1.207 59.388 58.000 0.301 0.000 1.129 62 F CB -1.343 37.910 39.000 0.421 0.000 1.169 62 F HN 0.206 nan 8.300 nan 0.000 0.781 63 T N -1.932 112.933 114.554 0.519 0.000 2.978 63 T HA 0.516 4.867 4.350 0.001 0.000 0.262 63 T C 1.028 175.878 174.700 0.250 0.000 1.063 63 T CA 0.822 63.170 62.100 0.414 0.000 1.140 63 T CB -0.160 68.918 68.868 0.350 0.000 0.886 63 T HN 0.563 nan 8.240 nan 0.000 0.470 64 G N 0.602 109.511 108.800 0.181 0.000 2.369 64 G HA2 0.361 4.322 3.960 0.001 0.000 0.307 64 G HA3 0.361 4.322 3.960 0.001 0.000 0.307 64 G C -0.538 174.396 174.900 0.056 0.000 1.327 64 G CA -0.461 44.693 45.100 0.090 0.000 0.963 64 G HN 0.748 nan 8.290 nan 0.000 0.590 65 T N -0.948 113.621 114.554 0.025 0.000 2.899 65 T HA 0.705 5.056 4.350 0.001 0.000 0.284 65 T C -0.955 173.749 174.700 0.006 0.000 1.004 65 T CA -0.738 61.361 62.100 -0.002 0.000 1.043 65 T CB 2.345 71.207 68.868 -0.010 0.000 1.013 65 T HN 0.372 nan 8.240 nan 0.000 0.518 66 P HA -0.040 nan 4.420 nan 0.000 0.219 66 P C 0.939 178.172 177.300 -0.112 0.000 1.150 66 P CA 1.000 64.016 63.100 -0.140 0.000 0.814 66 P CB 0.190 31.686 31.700 -0.339 0.000 0.787 67 E N 0.562 120.741 120.200 -0.035 0.000 2.110 67 E HA -0.103 4.248 4.350 0.001 0.000 0.193 67 E C 2.309 178.979 176.600 0.117 0.000 0.988 67 E CA 1.568 58.002 56.400 0.056 0.000 0.804 67 E CB -1.072 28.666 29.700 0.062 0.000 0.745 67 E HN 0.206 nan 8.360 nan 0.000 0.458 68 A N 0.255 123.126 122.820 0.085 0.000 1.873 68 A HA -0.161 4.160 4.320 0.001 0.000 0.215 68 A C 2.349 180.004 177.584 0.118 0.000 1.186 68 A CA 1.733 53.830 52.037 0.100 0.000 0.616 68 A CB -0.635 18.410 19.000 0.076 0.000 0.823 68 A HN 0.185 nan 8.150 nan 0.000 0.442 69 S N -1.904 113.858 115.700 0.104 0.000 2.383 69 S HA -0.131 4.340 4.470 0.001 0.000 0.227 69 S C 1.780 176.446 174.600 0.110 0.000 1.026 69 S CA 1.342 59.601 58.200 0.099 0.000 0.981 69 S CB -0.517 62.733 63.200 0.083 0.000 0.818 69 S HN 0.664 nan 8.310 nan 0.000 0.472 70 Y N 2.275 122.583 120.300 0.014 0.000 2.097 70 Y HA -0.208 4.343 4.550 0.002 0.000 0.282 70 Y C 2.432 178.367 175.900 0.059 0.000 1.152 70 Y CA 1.425 59.540 58.100 0.026 0.000 1.136 70 Y CB -0.714 37.755 38.460 0.015 0.000 0.975 70 Y HN 0.228 nan 8.280 nan 0.000 0.498 71 A N 0.511 123.509 122.820 0.297 0.000 1.933 71 A HA -0.153 4.168 4.320 0.001 0.000 0.218 71 A C 2.404 180.128 177.584 0.235 0.000 1.175 71 A CA 1.870 54.058 52.037 0.251 0.000 0.628 71 A CB -1.562 17.614 19.000 0.294 0.000 0.814 71 A HN 0.653 nan 8.150 nan 0.000 0.444 72 A N -0.209 122.737 122.820 0.210 0.000 1.873 72 A HA -0.138 4.182 4.320 0.001 0.000 0.218 72 A C 2.215 179.882 177.584 0.139 0.000 1.193 72 A CA 1.775 53.940 52.037 0.213 0.000 0.629 72 A CB -0.673 18.389 19.000 0.104 0.000 0.826 72 A HN 0.482 nan 8.150 nan 0.000 0.447 73 L N -1.093 120.139 121.223 0.015 0.000 2.023 73 L HA -0.142 4.198 4.340 0.001 0.000 0.205 73 L C 2.466 179.263 176.870 -0.122 0.000 1.073 73 L CA 1.642 56.447 54.840 -0.058 0.000 0.745 73 L CB -0.537 41.456 42.059 -0.109 0.000 0.900 73 L HN 0.409 nan 8.230 nan 0.000 0.435 74 D N -0.291 119.973 120.400 -0.226 0.000 2.117 74 D HA -0.224 4.416 4.640 0.001 0.000 0.197 74 D C 2.317 178.515 176.300 -0.169 0.000 0.987 74 D CA 1.411 55.262 54.000 -0.248 0.000 0.829 74 D CB 0.200 40.785 40.800 -0.359 0.000 0.961 74 D HN 0.082 nan 8.370 nan 0.000 0.460 75 R N -2.010 118.386 120.500 -0.174 0.000 2.164 75 R HA 0.020 4.361 4.340 0.001 0.000 0.198 75 R C 1.841 177.871 176.300 -0.450 0.000 1.028 75 R CA 0.233 56.122 56.100 -0.352 0.000 1.083 75 R CB -0.089 29.884 30.300 -0.545 0.000 1.026 75 R HN 0.190 nan 8.270 nan 0.000 0.514 76 Y N 0.259 120.543 120.300 -0.027 0.000 2.397 76 Y HA 0.115 4.666 4.550 0.001 0.000 0.292 76 Y C 1.889 177.773 175.900 -0.027 0.000 1.115 76 Y CA 0.632 58.719 58.100 -0.021 0.000 1.208 76 Y CB 0.211 38.663 38.460 -0.012 0.000 1.046 76 Y HN -0.015 nan 8.280 nan 0.000 0.552 77 L N -0.824 120.451 121.223 0.087 0.000 2.298 77 L HA 0.056 4.397 4.340 0.001 0.000 0.209 77 L C 2.508 179.371 176.870 -0.011 0.000 1.084 77 L CA 0.355 55.218 54.840 0.037 0.000 0.816 77 L CB -0.291 41.787 42.059 0.031 0.000 0.967 77 L HN 0.062 nan 8.230 nan 0.000 0.460 78 R N 1.470 121.943 120.500 -0.044 0.000 2.115 78 R HA -0.190 4.151 4.340 0.001 0.000 0.239 78 R C -0.537 175.732 176.300 -0.052 0.000 1.133 78 R CA 2.363 58.424 56.100 -0.064 0.000 0.935 78 R CB -1.320 28.923 30.300 -0.095 0.000 0.853 78 R HN 0.203 nan 8.270 nan 0.000 0.433 79 P HA -0.154 nan 4.420 nan 0.000 0.223 79 P C 1.249 178.534 177.300 -0.025 0.000 1.144 79 P CA 0.984 64.059 63.100 -0.041 0.000 0.783 79 P CB -0.051 31.622 31.700 -0.046 0.000 0.771 80 L N -1.147 120.066 121.223 -0.016 0.000 2.509 80 L HA 0.070 4.411 4.340 0.001 0.000 0.222 80 L C 1.985 178.848 176.870 -0.013 0.000 1.123 80 L CA 0.986 55.822 54.840 -0.007 0.000 0.856 80 L CB -0.226 41.837 42.059 0.006 0.000 0.985 80 L HN -0.250 nan 8.230 nan 0.000 0.456 81 V N -1.077 118.825 119.914 -0.021 0.000 2.806 81 V HA 0.141 4.262 4.120 0.001 0.000 0.239 81 V C 1.108 177.184 176.094 -0.030 0.000 1.113 81 V CA -0.316 61.969 62.300 -0.025 0.000 1.137 81 V CB 0.014 31.819 31.823 -0.030 0.000 0.865 81 V HN -0.036 nan 8.190 nan 0.000 0.482 82 I N 2.288 122.837 120.570 -0.036 0.000 2.742 82 I HA 0.221 4.392 4.170 0.001 0.000 0.287 82 I C 1.539 177.638 176.117 -0.030 0.000 1.186 82 I CA 1.770 63.048 61.300 -0.037 0.000 1.417 82 I CB -0.578 37.397 38.000 -0.043 0.000 1.377 82 I HN 0.554 nan 8.210 nan 0.000 0.556 83 G N 5.980 114.763 108.800 -0.028 0.000 2.175 83 G HA2 -0.212 3.749 3.960 0.001 0.000 0.244 83 G HA3 -0.212 3.749 3.960 0.001 0.000 0.244 83 G C 0.572 175.460 174.900 -0.020 0.000 0.982 83 G CA -0.424 44.662 45.100 -0.023 0.000 0.641 83 G HN 0.486 nan 8.290 nan 0.000 0.527 84 R N 0.381 120.868 120.500 -0.021 0.000 2.577 84 R HA 0.519 4.860 4.340 0.001 0.000 0.269 84 R C 0.770 177.059 176.300 -0.019 0.000 1.084 84 R CA -0.586 55.503 56.100 -0.018 0.000 1.163 84 R CB 0.339 30.628 30.300 -0.017 0.000 1.100 84 R HN 0.372 nan 8.270 nan 0.000 0.547 85 R N 0.412 120.903 120.500 -0.016 0.000 2.390 85 R HA 0.108 4.448 4.340 0.001 0.000 0.291 85 R C 1.427 177.716 176.300 -0.018 0.000 1.070 85 R CA -0.388 55.703 56.100 -0.016 0.000 1.014 85 R CB 0.679 30.971 30.300 -0.014 0.000 1.007 85 R HN 0.301 nan 8.270 nan 0.000 0.466 86 V N 2.652 122.553 119.914 -0.021 0.000 2.453 86 V HA -0.223 3.898 4.120 0.001 0.000 0.252 86 V C 2.069 178.151 176.094 -0.021 0.000 1.068 86 V CA 2.362 64.648 62.300 -0.024 0.000 1.070 86 V CB -0.573 31.233 31.823 -0.028 0.000 0.664 86 V HN 1.103 nan 8.190 nan 0.000 0.461 87 G N -0.784 108.005 108.800 -0.018 0.000 2.744 87 G HA2 -0.109 3.852 3.960 0.001 0.000 0.211 87 G HA3 -0.109 3.852 3.960 0.001 0.000 0.211 87 G C 0.698 175.591 174.900 -0.011 0.000 1.143 87 G CA 0.311 45.402 45.100 -0.015 0.000 0.788 87 G HN 0.513 nan 8.290 nan 0.000 0.534 88 D N -0.113 120.281 120.400 -0.010 0.000 2.460 88 D HA 0.103 4.744 4.640 0.001 0.000 0.229 88 D C 1.936 178.233 176.300 -0.006 0.000 1.170 88 D CA -0.266 53.730 54.000 -0.007 0.000 0.827 88 D CB 0.262 41.058 40.800 -0.007 0.000 0.973 88 D HN 0.262 nan 8.370 nan 0.000 0.496 89 R N 0.415 120.910 120.500 -0.007 0.000 2.113 89 R HA -0.167 4.173 4.340 0.001 0.000 0.244 89 R C 1.642 177.943 176.300 0.002 0.000 1.142 89 R CA 1.349 57.446 56.100 -0.004 0.000 0.953 89 R CB -0.184 30.112 30.300 -0.006 0.000 0.860 89 R HN 0.012 nan 8.270 nan 0.000 0.438 90 V N 0.831 120.747 119.914 0.003 0.000 2.332 90 V HA -0.274 3.847 4.120 0.001 0.000 0.248 90 V C 2.492 178.590 176.094 0.007 0.000 1.055 90 V CA 2.033 64.338 62.300 0.008 0.000 1.038 90 V CB -0.850 30.978 31.823 0.008 0.000 0.651 90 V HN 0.592 nan 8.190 nan 0.000 0.450 91 A N -0.211 122.611 122.820 0.004 0.000 1.898 91 A HA -0.140 4.181 4.320 0.001 0.000 0.216 91 A C 2.187 179.773 177.584 0.003 0.000 1.181 91 A CA 1.801 53.840 52.037 0.003 0.000 0.620 91 A CB -0.518 18.482 19.000 0.001 0.000 0.819 91 A HN 0.501 nan 8.150 nan 0.000 0.442 92 I N -0.710 119.861 120.570 0.002 0.000 2.179 92 I HA -0.280 3.891 4.170 0.001 0.000 0.242 92 I C 2.531 178.652 176.117 0.006 0.000 1.088 92 I CA 1.248 62.549 61.300 0.002 0.000 1.357 92 I CB -0.308 37.690 38.000 -0.002 0.000 1.051 92 I HN 0.261 nan 8.210 nan 0.000 0.409 93 M N -0.225 119.381 119.600 0.009 0.000 2.254 93 M HA -0.172 4.309 4.480 0.001 0.000 0.265 93 M C 1.880 178.189 176.300 0.015 0.000 1.066 93 M CA 1.474 56.783 55.300 0.014 0.000 1.123 93 M CB -1.298 31.313 32.600 0.018 0.000 1.388 93 M HN 0.206 nan 8.290 nan 0.000 0.425 94 D N 0.474 120.882 120.400 0.012 0.000 2.117 94 D HA -0.150 4.490 4.640 0.001 0.000 0.198 94 D C 1.764 178.069 176.300 0.008 0.000 0.982 94 D CA 1.407 55.414 54.000 0.011 0.000 0.828 94 D CB 0.190 40.995 40.800 0.009 0.000 0.967 94 D HN 0.435 nan 8.370 nan 0.000 0.464 95 E N -0.215 119.989 120.200 0.007 0.000 2.072 95 E HA -0.012 4.339 4.350 0.001 0.000 0.190 95 E C 2.163 178.768 176.600 0.009 0.000 0.982 95 E CA 0.789 57.193 56.400 0.006 0.000 0.803 95 E CB -0.132 29.572 29.700 0.006 0.000 0.755 95 E HN 0.321 nan 8.360 nan 0.000 0.453 96 A N 1.621 124.448 122.820 0.012 0.000 1.940 96 A HA -0.165 4.156 4.320 0.001 0.000 0.219 96 A C 2.409 180.000 177.584 0.012 0.000 1.176 96 A CA 1.708 53.755 52.037 0.017 0.000 0.631 96 A CB -0.716 18.296 19.000 0.019 0.000 0.814 96 A HN 0.293 nan 8.150 nan 0.000 0.446 97 A N -0.346 122.480 122.820 0.010 0.000 1.940 97 A HA -0.180 4.141 4.320 0.001 0.000 0.219 97 A C 2.230 179.804 177.584 -0.016 0.000 1.176 97 A CA 1.631 53.670 52.037 0.005 0.000 0.631 97 A CB -0.375 18.632 19.000 0.011 0.000 0.814 97 A HN 0.579 nan 8.150 nan 0.000 0.446 98 R N -1.153 119.339 120.500 -0.014 0.000 2.254 98 R HA 0.241 4.582 4.340 0.001 0.000 0.195 98 R C 2.159 178.443 176.300 -0.026 0.000 0.957 98 R CA 0.645 56.729 56.100 -0.025 0.000 1.024 98 R CB -0.147 30.143 30.300 -0.016 0.000 0.952 98 R HN 0.455 nan 8.270 nan 0.000 0.484 99 A N 0.962 123.777 122.820 -0.008 0.000 2.067 99 A HA 0.027 4.348 4.320 0.001 0.000 0.219 99 A C 0.853 178.428 177.584 -0.015 0.000 1.158 99 A CA 0.760 52.804 52.037 0.012 0.000 0.661 99 A CB 0.374 19.400 19.000 0.043 0.000 0.801 99 A HN 0.114 nan 8.150 nan 0.000 0.452 100 V N -1.676 118.200 119.914 -0.063 0.000 2.924 100 V HA 0.592 4.713 4.120 0.001 0.000 0.300 100 V C -0.571 175.427 176.094 -0.160 0.000 1.227 100 V CA -0.571 61.637 62.300 -0.154 0.000 0.954 100 V CB 1.507 33.237 31.823 -0.155 0.000 1.055 100 V HN 0.723 nan 8.190 nan 0.000 0.429 101 A N 4.513 127.190 122.820 -0.238 0.000 2.425 101 A HA 0.725 5.046 4.320 0.001 0.000 0.249 101 A C 0.399 177.798 177.584 -0.309 0.000 1.084 101 A CA 1.201 53.011 52.037 -0.379 0.000 0.781 101 A CB -0.393 18.288 19.000 -0.531 0.000 1.019 101 A HN 1.748 nan 8.150 nan 0.000 0.490 102 H N -0.300 118.757 119.070 -0.022 0.000 1.452 102 H HA -0.249 4.307 4.556 0.001 0.000 0.090 102 H C 0.809 176.161 175.328 0.040 0.000 1.168 102 H CA 0.619 56.673 56.048 0.011 0.000 1.901 102 H CB -1.436 28.331 29.762 0.008 0.000 2.257 102 H HN 1.467 nan 8.280 nan 0.000 0.961 103 C N 0.388 119.825 119.300 0.228 0.000 4.235 103 C HA -0.201 4.260 4.460 0.001 0.000 0.301 103 C C 2.166 177.241 174.990 0.141 0.000 1.409 103 C CA 1.223 60.331 59.018 0.151 0.000 2.024 103 C CB -3.001 24.798 27.740 0.099 0.000 1.286 103 C HN 0.960 nan 8.230 nan 0.000 0.746 104 T N -2.411 112.255 114.554 0.187 0.000 2.962 104 T HA -0.133 4.217 4.350 0.001 0.000 0.270 104 T C 1.160 175.939 174.700 0.133 0.000 1.088 104 T CA 1.793 63.996 62.100 0.172 0.000 1.127 104 T CB 0.009 69.031 68.868 0.256 0.000 0.883 104 T HN 0.740 nan 8.240 nan 0.000 0.493 105 E N 2.162 122.443 120.200 0.135 0.000 2.072 105 E HA 0.199 4.550 4.350 0.001 0.000 0.190 105 E C 2.552 179.203 176.600 0.086 0.000 0.982 105 E CA 1.097 57.561 56.400 0.106 0.000 0.803 105 E CB -0.684 29.087 29.700 0.117 0.000 0.755 105 E HN 0.645 nan 8.360 nan 0.000 0.453 106 A N 1.334 124.206 122.820 0.086 0.000 1.930 106 A HA -0.211 4.110 4.320 0.001 0.000 0.217 106 A C 1.903 179.522 177.584 0.058 0.000 1.175 106 A CA 1.580 53.657 52.037 0.067 0.000 0.627 106 A CB -0.314 18.724 19.000 0.064 0.000 0.815 106 A HN 0.076 nan 8.150 nan 0.000 0.443 107 K N -0.232 120.207 120.400 0.064 0.000 2.097 107 K HA 0.011 4.332 4.320 0.001 0.000 0.205 107 K C 2.221 178.852 176.600 0.051 0.000 1.050 107 K CA 1.041 57.360 56.287 0.054 0.000 0.938 107 K CB -0.278 32.258 32.500 0.060 0.000 0.718 107 K HN 0.429 nan 8.250 nan 0.000 0.442 108 A N 1.402 124.258 122.820 0.059 0.000 1.930 108 A HA -0.049 4.272 4.320 0.001 0.000 0.217 108 A C 2.340 179.951 177.584 0.045 0.000 1.175 108 A CA 1.621 53.689 52.037 0.052 0.000 0.627 108 A CB -0.569 18.463 19.000 0.054 0.000 0.815 108 A HN 0.309 nan 8.150 nan 0.000 0.443 109 A N -0.427 122.423 122.820 0.050 0.000 1.930 109 A HA 0.001 4.322 4.320 0.001 0.000 0.217 109 A C 2.091 179.702 177.584 0.044 0.000 1.175 109 A CA 1.657 53.726 52.037 0.053 0.000 0.627 109 A CB -0.544 18.495 19.000 0.065 0.000 0.815 109 A HN 0.671 nan 8.150 nan 0.000 0.443 110 L N 0.168 121.412 121.223 0.035 0.000 2.093 110 L HA -0.120 4.221 4.340 0.001 0.000 0.208 110 L C 1.837 178.716 176.870 0.016 0.000 1.085 110 L CA 2.706 57.558 54.840 0.020 0.000 0.755 110 L CB -0.683 41.386 42.059 0.017 0.000 0.904 110 L HN 0.429 nan 8.230 nan 0.000 0.435 111 D N -1.297 119.116 120.400 0.022 0.000 2.117 111 D HA -0.145 4.496 4.640 0.001 0.000 0.198 111 D C 2.110 178.418 176.300 0.014 0.000 0.982 111 D CA 1.410 55.421 54.000 0.018 0.000 0.828 111 D CB 0.125 40.941 40.800 0.027 0.000 0.967 111 D HN 0.377 nan 8.370 nan 0.000 0.464 112 S N -0.239 115.474 115.700 0.022 0.000 2.356 112 S HA -0.140 4.330 4.470 0.001 0.000 0.223 112 S C 2.104 176.713 174.600 0.015 0.000 1.032 112 S CA 1.183 59.395 58.200 0.020 0.000 1.005 112 S CB -0.485 62.735 63.200 0.032 0.000 0.867 112 S HN 0.453 nan 8.310 nan 0.000 0.449 113 A N 1.218 124.051 122.820 0.022 0.000 1.933 113 A HA 0.026 4.347 4.320 0.001 0.000 0.218 113 A C 2.113 179.683 177.584 -0.023 0.000 1.175 113 A CA 1.055 53.095 52.037 0.005 0.000 0.628 113 A CB -0.648 18.351 19.000 -0.002 0.000 0.814 113 A HN 0.448 nan 8.150 nan 0.000 0.444 114 L N -0.912 120.300 121.223 -0.018 0.000 2.093 114 L HA -0.125 4.216 4.340 0.001 0.000 0.208 114 L C 2.513 179.363 176.870 -0.033 0.000 1.085 114 L CA 0.866 55.691 54.840 -0.026 0.000 0.755 114 L CB -0.407 41.642 42.059 -0.017 0.000 0.904 114 L HN 0.372 nan 8.230 nan 0.000 0.435 115 L N -0.566 120.638 121.223 -0.032 0.000 2.072 115 L HA -0.206 4.135 4.340 0.001 0.000 0.205 115 L C 2.243 179.068 176.870 -0.076 0.000 1.079 115 L CA 1.123 55.932 54.840 -0.052 0.000 0.752 115 L CB -0.455 41.575 42.059 -0.049 0.000 0.906 115 L HN 0.253 nan 8.230 nan 0.000 0.436 116 D N 0.216 120.580 120.400 -0.060 0.000 2.097 116 D HA -0.221 4.420 4.640 0.001 0.000 0.195 116 D C 2.073 178.344 176.300 -0.050 0.000 0.989 116 D CA 1.109 55.076 54.000 -0.055 0.000 0.827 116 D CB 0.039 40.842 40.800 0.004 0.000 0.966 116 D HN 0.066 nan 8.370 nan 0.000 0.456 117 L N 0.507 121.702 121.223 -0.047 0.000 2.017 117 L HA -0.000 4.341 4.340 0.001 0.000 0.208 117 L C 2.201 179.041 176.870 -0.051 0.000 1.073 117 L CA 2.217 57.026 54.840 -0.051 0.000 0.745 117 L CB -1.110 40.914 42.059 -0.057 0.000 0.894 117 L HN 0.089 nan 8.230 nan 0.000 0.432 118 A N -0.792 121.996 122.820 -0.054 0.000 1.930 118 A HA -0.034 4.287 4.320 0.001 0.000 0.217 118 A C 2.325 179.867 177.584 -0.069 0.000 1.175 118 A CA 1.425 53.429 52.037 -0.055 0.000 0.627 118 A CB -1.476 17.494 19.000 -0.051 0.000 0.815 118 A HN 0.526 nan 8.150 nan 0.000 0.443 119 G N -0.535 108.211 108.800 -0.090 0.000 2.402 119 G HA2 -0.192 3.769 3.960 0.001 0.000 0.216 119 G HA3 -0.192 3.769 3.960 0.001 0.000 0.216 119 G C 1.679 176.525 174.900 -0.089 0.000 1.162 119 G CA 0.666 45.695 45.100 -0.117 0.000 0.777 119 G HN 0.412 nan 8.290 nan 0.000 0.539 120 R N 0.287 120.749 120.500 -0.064 0.000 2.081 120 R HA 0.055 4.396 4.340 0.001 0.000 0.235 120 R C 2.555 178.832 176.300 -0.038 0.000 1.131 120 R CA 0.761 56.836 56.100 -0.041 0.000 0.960 120 R CB -0.805 29.482 30.300 -0.022 0.000 0.856 120 R HN 0.447 nan 8.270 nan 0.000 0.436 121 I N 1.036 121.582 120.570 -0.040 0.000 2.252 121 I HA -0.209 3.962 4.170 0.001 0.000 0.245 121 I C 2.034 178.129 176.117 -0.036 0.000 1.102 121 I CA 1.657 62.936 61.300 -0.034 0.000 1.385 121 I CB -0.284 37.696 38.000 -0.033 0.000 1.064 121 I HN 0.142 nan 8.210 nan 0.000 0.414 122 S N -0.187 115.485 115.700 -0.047 0.000 2.575 122 S HA 0.049 4.520 4.470 0.001 0.000 0.215 122 S C 0.835 175.401 174.600 -0.057 0.000 0.966 122 S CA 0.069 58.240 58.200 -0.049 0.000 0.911 122 S CB -0.396 62.772 63.200 -0.054 0.000 0.780 122 S HN 0.543 nan 8.310 nan 0.000 0.514 123 N N 0.419 119.083 118.700 -0.060 0.000 2.727 123 N HA -0.140 4.601 4.740 0.001 0.000 0.251 123 N C -1.104 174.349 175.510 -0.095 0.000 1.040 123 N CA 0.608 53.621 53.050 -0.062 0.000 0.712 123 N CB -1.827 36.635 38.487 -0.041 0.000 0.912 123 N HN 0.686 nan 8.380 nan 0.000 0.545 124 L N -0.242 120.898 121.223 -0.137 0.000 2.409 124 L HA 0.693 5.033 4.340 0.001 0.000 0.262 124 L C -2.109 174.576 176.870 -0.307 0.000 0.992 124 L CA -1.931 52.774 54.840 -0.225 0.000 0.817 124 L CB 2.349 44.276 42.059 -0.219 0.000 1.350 124 L HN -0.037 nan 8.230 nan 0.000 0.411 125 P HA 0.083 nan 4.420 nan 0.000 0.274 125 P C 0.805 177.726 177.300 -0.632 0.000 1.237 125 P CA -0.339 62.427 63.100 -0.556 0.000 0.793 125 P CB 1.562 32.782 31.700 -0.799 0.000 0.977 126 V N 1.926 121.425 119.914 -0.692 0.000 2.324 126 V HA -0.229 3.892 4.120 0.001 0.000 0.250 126 V C 2.395 178.387 176.094 -0.170 0.000 1.060 126 V CA 2.322 64.321 62.300 -0.501 0.000 1.042 126 V CB -1.555 29.860 31.823 -0.679 0.000 0.650 126 V HN 0.736 nan 8.190 nan 0.000 0.450 127 W N 0.760 122.146 121.300 0.144 0.000 2.387 127 W HA -0.115 4.546 4.660 0.001 0.000 0.272 127 W C 2.053 178.626 176.519 0.091 0.000 1.224 127 W CA 0.892 58.350 57.345 0.188 0.000 1.210 127 W CB -0.979 28.634 29.460 0.256 0.000 1.125 127 W HN 0.306 nan 8.180 nan 0.000 0.572 128 A N 1.231 123.941 122.820 -0.184 0.000 2.168 128 A HA 0.079 4.400 4.320 0.001 0.000 0.215 128 A C 2.061 179.628 177.584 -0.029 0.000 1.152 128 A CA 0.787 52.736 52.037 -0.146 0.000 0.716 128 A CB -0.663 18.022 19.000 -0.524 0.000 0.794 128 A HN 0.389 nan 8.150 nan 0.000 0.465 129 L N -1.152 120.050 121.223 -0.036 0.000 2.640 129 L HA 0.254 4.595 4.340 0.001 0.000 0.230 129 L C 0.786 177.681 176.870 0.041 0.000 1.123 129 L CA 0.107 54.939 54.840 -0.014 0.000 0.900 129 L CB 0.192 42.219 42.059 -0.054 0.000 1.146 129 L HN 0.284 nan 8.230 nan 0.000 0.484 130 L N -0.721 120.561 121.223 0.099 0.000 2.965 130 L HA 0.423 4.764 4.340 0.001 0.000 0.254 130 L C 1.203 178.152 176.870 0.131 0.000 1.220 130 L CA 0.335 55.245 54.840 0.116 0.000 1.023 130 L CB 0.463 42.611 42.059 0.148 0.000 1.355 130 L HN 0.300 nan 8.230 nan 0.000 0.545 131 G N -0.738 108.141 108.800 0.133 0.000 2.278 131 G HA2 0.003 3.964 3.960 0.001 0.000 0.210 131 G HA3 0.003 3.964 3.960 0.001 0.000 0.210 131 G C 0.513 175.513 174.900 0.167 0.000 1.000 131 G CA -0.269 44.906 45.100 0.124 0.000 0.635 131 G HN 0.850 nan 8.290 nan 0.000 0.495 132 G N -0.518 108.450 108.800 0.279 0.000 2.373 132 G HA2 0.490 4.451 3.960 0.001 0.000 0.634 132 G HA3 0.490 4.451 3.960 0.001 0.000 0.634 132 G C -0.510 174.529 174.900 0.231 0.000 1.267 132 G CA 0.360 45.683 45.100 0.371 0.000 1.008 132 G HN 1.535 nan 8.290 nan 0.000 0.497 133 K N -1.729 118.625 120.400 -0.076 0.000 2.203 133 K HA 0.719 5.040 4.320 0.001 0.000 0.251 133 K C 0.932 177.401 176.600 -0.218 0.000 0.944 133 K CA -0.335 55.720 56.287 -0.386 0.000 0.829 133 K CB 1.804 33.642 32.500 -1.104 0.000 1.125 133 K HN 1.500 nan 8.250 nan 0.000 0.430 134 C N 0.234 119.428 119.300 -0.178 0.000 3.559 134 C HA 0.373 4.833 4.460 0.001 0.000 0.314 134 C C 0.046 174.966 174.990 -0.117 0.000 1.419 134 C CA -0.537 58.416 59.018 -0.108 0.000 1.775 134 C CB -0.712 26.996 27.740 -0.053 0.000 2.430 134 C HN 0.996 nan 8.230 nan 0.000 0.686 135 R N 0.008 120.407 120.500 -0.167 0.000 2.680 135 R HA 0.536 4.877 4.340 0.001 0.000 0.269 135 R C -1.142 175.040 176.300 -0.197 0.000 1.026 135 R CA -0.449 55.568 56.100 -0.140 0.000 0.889 135 R CB 0.726 30.974 30.300 -0.088 0.000 1.241 135 R HN -0.093 nan 8.270 nan 0.000 0.463 136 D N 0.522 120.833 120.400 -0.148 0.000 2.392 136 D HA 0.039 4.680 4.640 0.001 0.000 0.206 136 D C 0.062 176.299 176.300 -0.105 0.000 1.046 136 D CA 1.128 55.039 54.000 -0.149 0.000 0.865 136 D CB 1.042 41.778 40.800 -0.107 0.000 0.969 136 D HN 0.713 nan 8.370 nan 0.000 0.509 137 T N -1.672 112.835 114.554 -0.078 0.000 2.883 137 T HA 0.709 5.059 4.350 0.001 0.000 0.301 137 T C -0.715 173.967 174.700 -0.030 0.000 1.158 137 T CA -0.813 61.256 62.100 -0.052 0.000 1.007 137 T CB 2.126 70.970 68.868 -0.039 0.000 1.186 137 T HN -0.125 nan 8.240 nan 0.000 0.499 138 I N 1.464 122.030 120.570 -0.008 0.000 2.499 138 I HA 0.417 4.588 4.170 0.001 0.000 0.288 138 I C -2.754 173.370 176.117 0.013 0.000 1.048 138 I CA -2.812 58.493 61.300 0.008 0.000 1.062 138 I CB 2.651 40.673 38.000 0.037 0.000 1.238 138 I HN 0.393 nan 8.210 nan 0.000 0.426 139 P HA 0.057 nan 4.420 nan 0.000 0.264 139 P C -0.850 176.461 177.300 0.019 0.000 1.193 139 P CA -0.106 63.008 63.100 0.023 0.000 0.763 139 P CB 0.522 32.241 31.700 0.031 0.000 0.810 140 L N 3.413 124.658 121.223 0.037 0.000 2.322 140 L HA 0.635 4.976 4.340 0.001 0.000 0.279 140 L C -0.072 176.813 176.870 0.026 0.000 1.036 140 L CA -0.007 54.857 54.840 0.041 0.000 0.807 140 L CB 1.586 43.709 42.059 0.107 0.000 1.226 140 L HN 0.231 nan 8.230 nan 0.000 0.433 141 S N 3.927 119.633 115.700 0.011 0.000 2.513 141 S HA 0.661 5.132 4.470 0.001 0.000 0.299 141 S C -1.113 173.430 174.600 -0.094 0.000 1.087 141 S CA -0.604 57.567 58.200 -0.048 0.000 1.012 141 S CB 1.079 64.290 63.200 0.019 0.000 1.044 141 S HN 0.908 nan 8.310 nan 0.000 0.485 142 C N 3.491 122.597 119.300 -0.323 0.000 2.455 142 C HA 0.789 5.250 4.460 0.001 0.000 0.320 142 C C 0.227 174.759 174.990 -0.762 0.000 1.226 142 C CA -0.342 58.285 59.018 -0.652 0.000 1.569 142 C CB 0.798 28.162 27.740 -0.628 0.000 2.200 142 C HN 0.935 nan 8.230 nan 0.000 0.491 143 S N 4.882 119.904 115.700 -1.131 0.000 2.565 143 S HA 0.544 5.015 4.470 0.001 0.000 0.274 143 S C -0.296 174.027 174.600 -0.462 0.000 1.309 143 S CA -0.349 57.473 58.200 -0.630 0.000 1.043 143 S CB 0.553 63.486 63.200 -0.445 0.000 0.939 143 S HN 0.601 nan 8.310 nan 0.000 0.504 144 I N 2.796 123.196 120.570 -0.284 0.000 2.388 144 I HA 0.360 4.530 4.170 0.001 0.000 0.281 144 I C 0.474 176.583 176.117 -0.012 0.000 1.046 144 I CA -0.343 60.863 61.300 -0.157 0.000 1.187 144 I CB 0.169 38.077 38.000 -0.153 0.000 1.351 144 I HN 0.766 nan 8.210 nan 0.000 0.472 145 A N 4.864 127.698 122.820 0.023 0.000 2.594 145 A HA 0.224 4.545 4.320 0.001 0.000 0.292 145 A C 0.366 177.967 177.584 0.028 0.000 1.026 145 A CA -0.373 51.698 52.037 0.058 0.000 0.983 145 A CB -0.003 18.969 19.000 -0.047 0.000 1.233 145 A HN 0.550 nan 8.150 nan 0.000 0.519 146 N N 1.643 120.449 118.700 0.176 0.000 2.472 146 N HA 0.209 4.950 4.740 0.001 0.000 0.277 146 N C -1.671 174.059 175.510 0.367 0.000 1.081 146 N CA -1.583 51.580 53.050 0.189 0.000 0.973 146 N CB 1.743 40.338 38.487 0.179 0.000 1.105 146 N HN 0.075 nan 8.380 nan 0.000 0.470 147 P HA -0.090 nan 4.420 nan 0.000 0.222 147 P C -0.233 177.236 177.300 0.282 0.000 1.147 147 P CA 0.919 64.202 63.100 0.305 0.000 0.790 147 P CB 0.308 32.092 31.700 0.140 0.000 0.780 148 D N -0.738 119.826 120.400 0.273 0.000 2.467 148 D HA 0.063 4.704 4.640 0.001 0.000 0.220 148 D C 0.611 177.113 176.300 0.337 0.000 1.103 148 D CA -0.918 53.236 54.000 0.258 0.000 0.886 148 D CB -0.161 40.730 40.800 0.151 0.000 1.025 148 D HN -0.238 nan 8.370 nan 0.000 0.514 149 F N 2.978 123.076 119.950 0.246 0.000 2.161 149 F HA -0.146 4.381 4.527 0.001 0.000 0.300 149 F C 1.532 177.376 175.800 0.073 0.000 1.089 149 F CA 1.291 59.378 58.000 0.145 0.000 1.282 149 F CB 0.086 39.137 39.000 0.086 0.000 1.010 149 F HN 0.384 nan 8.300 nan 0.000 0.485 150 D N 0.260 120.696 120.400 0.060 0.000 2.149 150 D HA -0.199 4.442 4.640 0.001 0.000 0.198 150 D C 2.382 178.633 176.300 -0.083 0.000 0.990 150 D CA 1.481 55.446 54.000 -0.058 0.000 0.839 150 D CB -0.572 40.246 40.800 0.031 0.000 0.948 150 D HN 0.376 nan 8.370 nan 0.000 0.460 151 A N 1.027 123.841 122.820 -0.010 0.000 1.972 151 A HA -0.185 4.136 4.320 0.001 0.000 0.219 151 A C 1.866 179.414 177.584 -0.060 0.000 1.169 151 A CA 1.551 53.586 52.037 -0.004 0.000 0.635 151 A CB -0.196 18.833 19.000 0.049 0.000 0.810 151 A HN 0.020 nan 8.150 nan 0.000 0.446 152 D N -0.264 120.065 120.400 -0.118 0.000 2.194 152 D HA -0.004 4.636 4.640 0.001 0.000 0.204 152 D C 1.862 177.927 176.300 -0.392 0.000 0.964 152 D CA 0.654 54.530 54.000 -0.206 0.000 0.846 152 D CB -0.219 40.510 40.800 -0.118 0.000 0.962 152 D HN 0.500 nan 8.370 nan 0.000 0.490 153 I N 1.139 121.387 120.570 -0.537 0.000 2.264 153 I HA -0.266 3.905 4.170 0.001 0.000 0.248 153 I C 2.400 178.414 176.117 -0.172 0.000 1.111 153 I CA 0.964 61.990 61.300 -0.456 0.000 1.382 153 I CB -0.162 37.633 38.000 -0.341 0.000 1.060 153 I HN -0.073 nan 8.210 nan 0.000 0.418 154 A N 0.663 123.413 122.820 -0.116 0.000 1.898 154 A HA -0.193 4.128 4.320 0.001 0.000 0.216 154 A C 2.240 179.803 177.584 -0.034 0.000 1.181 154 A CA 1.323 53.344 52.037 -0.025 0.000 0.620 154 A CB -0.689 18.305 19.000 -0.011 0.000 0.819 154 A HN 0.380 nan 8.150 nan 0.000 0.442 155 L N -0.605 120.560 121.223 -0.097 0.000 2.046 155 L HA -0.101 4.240 4.340 0.001 0.000 0.208 155 L C 2.438 179.205 176.870 -0.172 0.000 1.077 155 L CA 2.127 56.900 54.840 -0.111 0.000 0.747 155 L CB -0.480 41.494 42.059 -0.142 0.000 0.896 155 L HN 0.426 nan 8.230 nan 0.000 0.432 156 M N -1.028 118.393 119.600 -0.299 0.000 2.213 156 M HA -0.161 4.320 4.480 0.001 0.000 0.263 156 M C 2.079 178.416 176.300 0.062 0.000 1.062 156 M CA 1.318 56.404 55.300 -0.357 0.000 1.105 156 M CB -0.351 31.583 32.600 -1.110 0.000 1.385 156 M HN 0.272 nan 8.290 nan 0.000 0.417 157 E N 0.057 120.360 120.200 0.172 0.000 2.051 157 E HA -0.222 4.129 4.350 0.001 0.000 0.192 157 E C 1.969 178.678 176.600 0.181 0.000 0.991 157 E CA 1.186 57.776 56.400 0.315 0.000 0.799 157 E CB -0.402 29.425 29.700 0.212 0.000 0.748 157 E HN 0.513 nan 8.360 nan 0.000 0.449 158 R N 0.808 121.375 120.500 0.113 0.000 2.075 158 R HA -0.070 4.270 4.340 0.001 0.000 0.232 158 R C 2.616 178.990 176.300 0.124 0.000 1.126 158 R CA 0.723 56.892 56.100 0.115 0.000 0.963 158 R CB -0.226 30.148 30.300 0.123 0.000 0.858 158 R HN 0.108 nan 8.270 nan 0.000 0.435 159 L N 0.403 121.660 121.223 0.058 0.000 1.989 159 L HA -0.205 4.136 4.340 0.001 0.000 0.211 159 L C 2.918 179.928 176.870 0.233 0.000 1.071 159 L CA 1.848 56.718 54.840 0.050 0.000 0.749 159 L CB -0.557 41.444 42.059 -0.096 0.000 0.890 159 L HN 0.277 nan 8.230 nan 0.000 0.431 160 R N 0.272 120.955 120.500 0.305 0.000 2.105 160 R HA -0.200 4.140 4.340 0.001 0.000 0.239 160 R C 2.262 178.607 176.300 0.074 0.000 1.135 160 R CA 1.526 57.690 56.100 0.107 0.000 0.967 160 R CB -0.235 30.069 30.300 0.007 0.000 0.861 160 R HN 0.369 nan 8.270 nan 0.000 0.442 161 A N 0.675 123.554 122.820 0.099 0.000 1.930 161 A HA -0.123 4.198 4.320 0.001 0.000 0.217 161 A C 1.382 179.020 177.584 0.089 0.000 1.175 161 A CA 1.669 53.752 52.037 0.076 0.000 0.627 161 A CB -0.242 18.807 19.000 0.081 0.000 0.815 161 A HN 0.379 nan 8.150 nan 0.000 0.443 162 D N -1.324 119.154 120.400 0.129 0.000 2.363 162 D HA 0.233 4.874 4.640 0.001 0.000 0.220 162 D C 1.408 177.782 176.300 0.123 0.000 0.994 162 D CA 1.208 55.295 54.000 0.146 0.000 0.890 162 D CB 0.016 40.961 40.800 0.243 0.000 0.906 162 D HN 0.615 nan 8.370 nan 0.000 0.530 163 G N -0.090 108.776 108.800 0.110 0.000 2.157 163 G HA2 -0.273 3.687 3.960 0.001 0.000 0.239 163 G HA3 -0.273 3.687 3.960 0.001 0.000 0.239 163 G C 0.349 175.322 174.900 0.121 0.000 0.982 163 G CA 0.102 45.256 45.100 0.090 0.000 0.650 163 G HN 0.279 nan 8.290 nan 0.000 0.527 164 V N 1.001 121.017 119.914 0.170 0.000 2.529 164 V HA 0.460 4.581 4.120 0.001 0.000 0.292 164 V C 1.657 177.918 176.094 0.279 0.000 1.028 164 V CA 1.413 63.816 62.300 0.171 0.000 1.074 164 V CB 1.303 33.183 31.823 0.093 0.000 0.958 164 V HN 0.670 nan 8.190 nan 0.000 0.481 165 G N 5.308 114.224 108.800 0.193 0.000 3.159 165 G HA2 0.346 4.307 3.960 0.001 0.000 0.232 165 G HA3 0.346 4.307 3.960 0.001 0.000 0.232 165 G C 0.090 175.120 174.900 0.215 0.000 1.116 165 G CA -0.131 45.115 45.100 0.244 0.000 0.767 165 G HN 0.501 nan 8.290 nan 0.000 0.547 166 L N 1.322 122.579 121.223 0.058 0.000 2.386 166 L HA 0.689 5.030 4.340 0.001 0.000 0.271 166 L C -0.600 176.097 176.870 -0.288 0.000 0.993 166 L CA -1.196 53.597 54.840 -0.079 0.000 0.819 166 L CB 2.269 44.299 42.059 -0.047 0.000 1.294 166 L HN 0.133 nan 8.230 nan 0.000 0.414 167 I N -0.400 119.945 120.570 -0.375 0.000 2.865 167 I HA 0.627 4.798 4.170 0.001 0.000 0.302 167 I C -1.241 174.649 176.117 -0.378 0.000 1.140 167 I CA -0.849 60.156 61.300 -0.492 0.000 1.021 167 I CB 2.528 40.084 38.000 -0.739 0.000 1.233 167 I HN 0.526 nan 8.210 nan 0.000 0.427 168 K N 4.109 124.296 120.400 -0.355 0.000 2.545 168 K HA 0.484 4.804 4.320 0.001 0.000 0.252 168 K C -1.706 174.738 176.600 -0.260 0.000 0.948 168 K CA -0.757 55.349 56.287 -0.302 0.000 0.827 168 K CB 2.001 34.367 32.500 -0.224 0.000 1.128 168 K HN 0.723 nan 8.250 nan 0.000 0.429 169 L N 4.510 125.584 121.223 -0.249 0.000 2.361 169 L HA 0.221 4.562 4.340 0.001 0.000 0.278 169 L C -0.230 176.546 176.870 -0.156 0.000 1.113 169 L CA 0.365 55.081 54.840 -0.206 0.000 0.849 169 L CB 0.493 42.399 42.059 -0.254 0.000 1.155 169 L HN 0.509 nan 8.230 nan 0.000 0.452 170 K N 4.118 124.494 120.400 -0.039 0.000 2.316 170 K HA 0.292 4.613 4.320 0.001 0.000 0.289 170 K C -0.495 176.179 176.600 0.123 0.000 1.070 170 K CA -0.140 56.187 56.287 0.066 0.000 0.928 170 K CB 0.233 32.825 32.500 0.153 0.000 1.039 170 K HN 0.832 nan 8.250 nan 0.000 0.480 171 T N 0.177 114.663 114.554 -0.112 0.000 2.940 171 T HA 0.573 4.924 4.350 0.001 0.000 0.288 171 T C 0.933 175.596 174.700 -0.062 0.000 1.045 171 T CA -0.113 61.820 62.100 -0.279 0.000 1.018 171 T CB 1.713 70.115 68.868 -0.777 0.000 1.151 171 T HN 0.704 nan 8.240 nan 0.000 0.529 172 G N 0.502 109.333 108.800 0.051 0.000 2.205 172 G HA2 -0.317 3.644 3.960 0.001 0.000 0.261 172 G HA3 -0.317 3.644 3.960 0.001 0.000 0.261 172 G C 0.453 175.485 174.900 0.220 0.000 0.980 172 G CA 0.572 45.855 45.100 0.304 0.000 0.632 172 G HN 1.254 nan 8.290 nan 0.000 0.533 173 F N 0.466 120.514 119.950 0.164 0.000 2.710 173 F HA 0.589 5.117 4.527 0.001 0.000 0.298 173 F C 1.255 177.097 175.800 0.070 0.000 1.137 173 F CA 0.098 58.174 58.000 0.126 0.000 1.444 173 F CB -0.051 39.019 39.000 0.118 0.000 1.111 173 F HN 0.248 nan 8.300 nan 0.000 0.580 174 R N 0.475 120.765 120.500 -0.351 0.000 3.121 174 R HA 0.247 4.587 4.340 0.001 0.000 0.242 174 R C -0.770 175.466 176.300 -0.107 0.000 1.402 174 R CA -0.608 55.324 56.100 -0.280 0.000 1.042 174 R CB 0.466 30.381 30.300 -0.642 0.000 1.410 174 R HN 0.175 nan 8.270 nan 0.000 0.494 175 D N -0.719 119.643 120.400 -0.063 0.000 2.363 175 D HA -0.060 4.581 4.640 0.001 0.000 0.240 175 D C 0.889 177.240 176.300 0.085 0.000 1.236 175 D CA -0.065 53.955 54.000 0.032 0.000 0.927 175 D CB 0.432 41.251 40.800 0.032 0.000 1.150 175 D HN 0.507 nan 8.370 nan 0.000 0.458 176 H N 0.457 119.540 119.070 0.021 0.000 2.387 176 H HA -0.065 4.492 4.556 0.001 0.000 0.299 176 H C 2.058 177.389 175.328 0.005 0.000 1.090 176 H CA 2.305 58.370 56.048 0.028 0.000 1.332 176 H CB -0.477 29.308 29.762 0.038 0.000 1.386 176 H HN 0.504 nan 8.280 nan 0.000 0.516 177 A N -0.027 122.761 122.820 -0.053 0.000 1.940 177 A HA -0.188 4.133 4.320 0.001 0.000 0.219 177 A C 2.314 179.814 177.584 -0.139 0.000 1.176 177 A CA 1.552 53.520 52.037 -0.116 0.000 0.631 177 A CB -1.262 17.730 19.000 -0.013 0.000 0.814 177 A HN 0.547 nan 8.150 nan 0.000 0.446 178 F N 1.305 121.111 119.950 -0.239 0.000 2.134 178 F HA -0.163 4.365 4.527 0.002 0.000 0.299 178 F C 1.791 177.353 175.800 -0.397 0.000 1.097 178 F CA 1.927 59.747 58.000 -0.299 0.000 1.264 178 F CB -0.181 38.633 39.000 -0.311 0.000 1.001 178 F HN 0.263 nan 8.300 nan 0.000 0.479 179 D N 0.370 120.543 120.400 -0.379 0.000 2.117 179 D HA -0.164 4.477 4.640 0.001 0.000 0.198 179 D C 2.485 178.435 176.300 -0.583 0.000 0.982 179 D CA 1.304 55.009 54.000 -0.491 0.000 0.828 179 D CB -0.250 40.373 40.800 -0.295 0.000 0.967 179 D HN 0.235 nan 8.370 nan 0.000 0.464 180 I N 1.276 121.520 120.570 -0.543 0.000 2.252 180 I HA -0.184 3.986 4.170 0.001 0.000 0.245 180 I C 2.375 178.209 176.117 -0.473 0.000 1.102 180 I CA 0.652 61.651 61.300 -0.502 0.000 1.385 180 I CB -0.875 36.929 38.000 -0.327 0.000 1.064 180 I HN 0.089 nan 8.210 nan 0.000 0.414 181 M N 1.395 120.733 119.600 -0.437 0.000 2.082 181 M HA -0.253 4.228 4.480 0.001 0.000 0.258 181 M C 2.425 178.409 176.300 -0.528 0.000 1.071 181 M CA 1.973 57.037 55.300 -0.394 0.000 1.103 181 M CB -0.663 31.712 32.600 -0.375 0.000 1.307 181 M HN 0.174 nan 8.290 nan 0.000 0.409 182 R N -0.141 119.835 120.500 -0.874 0.000 2.096 182 R HA -0.090 4.251 4.340 0.001 0.000 0.235 182 R C 2.341 178.316 176.300 -0.541 0.000 1.127 182 R CA 1.329 56.806 56.100 -1.037 0.000 0.968 182 R CB -0.474 28.958 30.300 -1.447 0.000 0.861 182 R HN 0.440 nan 8.270 nan 0.000 0.440 183 L N 0.688 121.541 121.223 -0.617 0.000 2.093 183 L HA -0.172 4.169 4.340 0.001 0.000 0.208 183 L C 2.177 178.771 176.870 -0.460 0.000 1.085 183 L CA 1.413 55.861 54.840 -0.653 0.000 0.755 183 L CB -0.303 41.016 42.059 -1.233 0.000 0.904 183 L HN 0.263 nan 8.230 nan 0.000 0.435 184 E N 0.053 120.031 120.200 -0.369 0.000 2.047 184 E HA -0.245 4.106 4.350 0.001 0.000 0.191 184 E C 2.231 178.833 176.600 0.003 0.000 0.987 184 E CA 1.000 57.359 56.400 -0.068 0.000 0.799 184 E CB -0.139 29.554 29.700 -0.012 0.000 0.752 184 E HN 0.410 nan 8.360 nan 0.000 0.449 185 L N 1.129 122.354 121.223 0.004 0.000 2.083 185 L HA -0.159 4.181 4.340 0.001 0.000 0.209 185 L C 2.261 179.257 176.870 0.210 0.000 1.083 185 L CA 1.067 55.989 54.840 0.136 0.000 0.752 185 L CB -0.064 42.161 42.059 0.277 0.000 0.899 185 L HN 0.125 nan 8.230 nan 0.000 0.433 186 I N -0.065 120.619 120.570 0.190 0.000 2.226 186 I HA -0.279 3.892 4.170 0.001 0.000 0.245 186 I C 2.719 178.958 176.117 0.203 0.000 1.100 186 I CA 1.129 62.583 61.300 0.258 0.000 1.374 186 I CB -0.525 37.548 38.000 0.121 0.000 1.057 186 I HN 0.335 nan 8.210 nan 0.000 0.413 187 A N 0.496 123.382 122.820 0.111 0.000 1.972 187 A HA -0.221 4.100 4.320 0.001 0.000 0.219 187 A C 2.454 180.083 177.584 0.076 0.000 1.169 187 A CA 1.558 53.656 52.037 0.100 0.000 0.635 187 A CB -0.528 18.545 19.000 0.121 0.000 0.810 187 A HN 0.359 nan 8.150 nan 0.000 0.446 188 R N -0.729 119.815 120.500 0.073 0.000 2.057 188 R HA -0.073 4.267 4.340 0.001 0.000 0.224 188 R C 0.913 177.198 176.300 -0.025 0.000 1.136 188 R CA 1.537 57.654 56.100 0.029 0.000 0.968 188 R CB -0.107 30.213 30.300 0.033 0.000 0.863 188 R HN 0.400 nan 8.270 nan 0.000 0.433 189 D N -0.897 119.489 120.400 -0.023 0.000 2.327 189 D HA -0.001 4.640 4.640 0.001 0.000 0.205 189 D C -0.075 175.900 176.300 -0.543 0.000 0.989 189 D CA 0.753 54.593 54.000 -0.268 0.000 0.873 189 D CB 0.407 41.026 40.800 -0.303 0.000 0.955 189 D HN 0.164 nan 8.370 nan 0.000 0.515 190 F N 0.872 120.812 119.950 -0.017 0.000 2.597 190 F HA 0.247 4.774 4.527 0.001 0.000 0.336 190 F C -1.663 174.091 175.800 -0.077 0.000 1.432 190 F CA -1.558 56.399 58.000 -0.071 0.000 1.120 190 F CB 1.475 40.537 39.000 0.104 0.000 1.253 190 F HN -0.168 nan 8.300 nan 0.000 0.546 191 P HA -0.110 nan 4.420 nan 0.000 0.230 191 P C 0.660 177.937 177.300 -0.039 0.000 1.158 191 P CA 1.095 64.198 63.100 0.006 0.000 0.769 191 P CB 0.391 32.077 31.700 -0.023 0.000 0.807 192 E N -0.399 119.708 120.200 -0.155 0.000 2.204 192 E HA -0.034 4.316 4.350 0.001 0.000 0.194 192 E C 0.489 177.015 176.600 -0.124 0.000 0.989 192 E CA 0.644 56.923 56.400 -0.202 0.000 0.824 192 E CB -0.725 28.766 29.700 -0.348 0.000 0.756 192 E HN 0.284 nan 8.360 nan 0.000 0.477 193 F N 1.086 121.052 119.950 0.025 0.000 2.418 193 F HA 0.260 4.788 4.527 0.001 0.000 0.341 193 F C 0.984 176.759 175.800 -0.040 0.000 1.120 193 F CA -0.519 57.471 58.000 -0.017 0.000 1.232 193 F CB 0.548 39.526 39.000 -0.037 0.000 1.175 193 F HN -0.320 nan 8.300 nan 0.000 0.569 194 R N 1.340 121.933 120.500 0.155 0.000 2.312 194 R HA 0.582 4.923 4.340 0.001 0.000 0.311 194 R C -1.256 175.011 176.300 -0.056 0.000 1.004 194 R CA -0.734 55.379 56.100 0.021 0.000 0.902 194 R CB 1.472 31.762 30.300 -0.016 0.000 1.073 194 R HN 0.360 nan 8.270 nan 0.000 0.457 195 V N 4.085 123.938 119.914 -0.100 0.000 2.483 195 V HA 0.441 4.562 4.120 0.001 0.000 0.295 195 V C 0.006 175.909 176.094 -0.319 0.000 1.035 195 V CA -0.835 61.352 62.300 -0.188 0.000 0.896 195 V CB 1.645 33.390 31.823 -0.130 0.000 0.986 195 V HN 0.654 nan 8.190 nan 0.000 0.447 196 R N 2.331 122.567 120.500 -0.439 0.000 2.832 196 R HA 0.861 5.202 4.340 0.001 0.000 0.271 196 R C -1.226 174.814 176.300 -0.434 0.000 0.996 196 R CA -0.619 55.068 56.100 -0.688 0.000 0.977 196 R CB 2.161 31.812 30.300 -1.082 0.000 1.168 196 R HN 0.509 nan 8.270 nan 0.000 0.482 197 V N 0.918 120.624 119.914 -0.347 0.000 2.789 197 V HA 0.432 4.553 4.120 0.001 0.000 0.311 197 V C -1.300 174.736 176.094 -0.097 0.000 1.073 197 V CA -0.666 61.504 62.300 -0.217 0.000 0.921 197 V CB 2.193 33.904 31.823 -0.187 0.000 1.009 197 V HN 0.664 nan 8.190 nan 0.000 0.426 198 D N 1.761 122.083 120.400 -0.130 0.000 2.736 198 D HA 0.345 4.986 4.640 0.001 0.000 0.243 198 D C -0.410 175.860 176.300 -0.049 0.000 1.304 198 D CA -0.320 53.670 54.000 -0.016 0.000 0.934 198 D CB 1.617 42.430 40.800 0.021 0.000 1.382 198 D HN 0.462 nan 8.370 nan 0.000 0.571 199 Y N 2.309 122.650 120.300 0.068 0.000 2.523 199 Y HA 0.075 4.626 4.550 0.001 0.000 0.279 199 Y C 0.736 176.707 175.900 0.119 0.000 1.139 199 Y CA 0.024 58.180 58.100 0.093 0.000 1.296 199 Y CB -0.078 38.420 38.460 0.063 0.000 1.045 199 Y HN 0.428 nan 8.280 nan 0.000 0.538 200 N N 1.416 120.246 118.700 0.216 0.000 2.714 200 N HA -0.322 4.419 4.740 0.001 0.000 0.252 200 N C -0.270 175.333 175.510 0.154 0.000 1.014 200 N CA 1.071 54.225 53.050 0.173 0.000 0.735 200 N CB -1.465 37.189 38.487 0.279 0.000 0.924 200 N HN 0.452 nan 8.380 nan 0.000 0.540 201 Q N -4.092 115.761 119.800 0.088 0.000 2.439 201 Q HA -0.270 4.071 4.340 0.001 0.000 0.247 201 Q C 1.358 177.446 176.000 0.146 0.000 0.899 201 Q CA 1.017 56.853 55.803 0.054 0.000 1.201 201 Q CB -1.821 26.879 28.738 -0.064 0.000 1.608 201 Q HN 0.741 nan 8.270 nan 0.000 0.563 202 G N -0.034 108.904 108.800 0.228 0.000 2.679 202 G HA2 0.140 4.101 3.960 0.001 0.000 0.212 202 G HA3 0.140 4.101 3.960 0.001 0.000 0.212 202 G C 0.526 175.525 174.900 0.165 0.000 1.137 202 G CA 0.081 45.330 45.100 0.249 0.000 0.787 202 G HN 0.197 nan 8.290 nan 0.000 0.534 203 L N 0.665 121.923 121.223 0.060 0.000 2.343 203 L HA 0.440 4.780 4.340 0.001 0.000 0.275 203 L C -0.050 176.809 176.870 -0.019 0.000 1.056 203 L CA -1.010 53.813 54.840 -0.029 0.000 0.804 203 L CB 1.384 43.316 42.059 -0.213 0.000 1.203 203 L HN -0.015 nan 8.230 nan 0.000 0.440 204 E N 1.363 121.553 120.200 -0.017 0.000 2.280 204 E HA 0.242 4.593 4.350 0.001 0.000 0.264 204 E C 1.111 177.669 176.600 -0.071 0.000 1.064 204 E CA -0.439 55.956 56.400 -0.008 0.000 0.900 204 E CB 1.658 31.367 29.700 0.016 0.000 1.123 204 E HN 0.461 nan 8.360 nan 0.000 0.418 205 I N 0.818 121.340 120.570 -0.080 0.000 2.151 205 I HA -0.329 3.841 4.170 0.001 0.000 0.243 205 I C 1.565 177.621 176.117 -0.101 0.000 1.080 205 I CA 1.798 63.016 61.300 -0.137 0.000 1.339 205 I CB -0.346 37.583 38.000 -0.117 0.000 1.039 205 I HN 0.470 nan 8.210 nan 0.000 0.409 206 D N 0.520 120.883 120.400 -0.062 0.000 2.378 206 D HA -0.202 4.438 4.640 0.001 0.000 0.227 206 D C 1.273 177.533 176.300 -0.066 0.000 1.012 206 D CA 0.816 54.783 54.000 -0.055 0.000 0.905 206 D CB -0.414 40.368 40.800 -0.031 0.000 0.895 206 D HN 0.720 nan 8.370 nan 0.000 0.532 207 E N -1.182 118.967 120.200 -0.085 0.000 2.606 207 E HA 0.319 4.670 4.350 0.001 0.000 0.224 207 E C 1.588 178.096 176.600 -0.153 0.000 0.930 207 E CA 0.017 56.354 56.400 -0.104 0.000 1.125 207 E CB -0.002 29.650 29.700 -0.080 0.000 1.123 207 E HN 0.100 nan 8.360 nan 0.000 0.522 208 A N 1.791 124.512 122.820 -0.165 0.000 1.851 208 A HA -0.120 4.200 4.320 0.001 0.000 0.216 208 A C 2.366 179.833 177.584 -0.194 0.000 1.195 208 A CA 1.871 53.779 52.037 -0.215 0.000 0.622 208 A CB -0.951 17.923 19.000 -0.210 0.000 0.831 208 A HN 0.132 nan 8.150 nan 0.000 0.444 209 V N 1.387 121.214 119.914 -0.146 0.000 2.233 209 V HA -0.187 3.934 4.120 0.001 0.000 0.247 209 V C 0.127 176.154 176.094 -0.112 0.000 1.050 209 V CA 2.575 64.806 62.300 -0.115 0.000 1.010 209 V CB -1.686 30.084 31.823 -0.088 0.000 0.637 209 V HN 0.506 nan 8.190 nan 0.000 0.444 210 P HA -0.191 nan 4.420 nan 0.000 0.215 210 P C 1.543 178.720 177.300 -0.204 0.000 1.153 210 P CA 1.629 64.648 63.100 -0.134 0.000 0.853 210 P CB -0.150 31.471 31.700 -0.132 0.000 0.788 211 R N -0.411 119.921 120.500 -0.281 0.000 2.073 211 R HA -0.007 4.334 4.340 0.001 0.000 0.229 211 R C 2.451 178.718 176.300 -0.055 0.000 1.120 211 R CA 0.928 56.802 56.100 -0.377 0.000 0.967 211 R CB -0.963 29.157 30.300 -0.300 0.000 0.862 211 R HN 0.085 nan 8.270 nan 0.000 0.436 212 V N 1.577 121.437 119.914 -0.090 0.000 2.427 212 V HA -0.186 3.935 4.120 0.001 0.000 0.248 212 V C 2.257 178.384 176.094 0.055 0.000 1.051 212 V CA 1.496 63.798 62.300 0.005 0.000 1.048 212 V CB -0.346 31.425 31.823 -0.085 0.000 0.666 212 V HN 0.287 nan 8.190 nan 0.000 0.456 213 L N -0.366 120.861 121.223 0.007 0.000 2.141 213 L HA -0.151 4.189 4.340 0.001 0.000 0.209 213 L C 2.403 179.309 176.870 0.059 0.000 1.094 213 L CA 1.529 56.380 54.840 0.019 0.000 0.763 213 L CB -0.607 41.444 42.059 -0.012 0.000 0.908 213 L HN 0.384 nan 8.230 nan 0.000 0.437 214 D N 0.021 120.481 120.400 0.100 0.000 2.097 214 D HA -0.130 4.511 4.640 0.001 0.000 0.197 214 D C 2.210 178.683 176.300 0.289 0.000 0.984 214 D CA 1.132 55.249 54.000 0.195 0.000 0.826 214 D CB 0.305 41.315 40.800 0.351 0.000 0.973 214 D HN 0.058 nan 8.370 nan 0.000 0.460 215 V N 1.400 121.522 119.914 0.347 0.000 2.515 215 V HA -0.192 3.929 4.120 0.001 0.000 0.250 215 V C 2.606 178.882 176.094 0.303 0.000 1.058 215 V CA 1.546 64.071 62.300 0.376 0.000 1.064 215 V CB -0.665 31.335 31.823 0.296 0.000 0.675 215 V HN 0.209 nan 8.190 nan 0.000 0.461 216 A N -0.793 122.137 122.820 0.182 0.000 1.978 216 A HA -0.247 4.074 4.320 0.001 0.000 0.220 216 A C 2.135 179.754 177.584 0.059 0.000 1.170 216 A CA 1.405 53.507 52.037 0.107 0.000 0.636 216 A CB -0.409 18.629 19.000 0.064 0.000 0.810 216 A HN 0.523 nan 8.150 nan 0.000 0.448 217 Q N -1.082 118.724 119.800 0.009 0.000 2.248 217 Q HA -0.162 4.178 4.340 0.001 0.000 0.208 217 Q C 1.238 177.075 176.000 -0.272 0.000 0.984 217 Q CA 1.236 56.941 55.803 -0.163 0.000 0.875 217 Q CB -0.452 28.116 28.738 -0.284 0.000 0.910 217 Q HN 0.798 nan 8.270 nan 0.000 0.433 218 F N 0.872 120.814 119.950 -0.013 0.000 2.811 218 F HA 0.036 4.564 4.527 0.001 0.000 0.301 218 F C 0.544 176.325 175.800 -0.032 0.000 1.151 218 F CA 0.095 58.078 58.000 -0.028 0.000 1.412 218 F CB -0.060 38.913 39.000 -0.044 0.000 1.113 218 F HN 0.051 nan 8.300 nan 0.000 0.579 219 Q N 0.048 119.900 119.800 0.087 0.000 2.439 219 Q HA -0.190 4.151 4.340 0.001 0.000 0.325 219 Q C -2.270 173.748 176.000 0.030 0.000 1.372 219 Q CA -0.256 55.573 55.803 0.043 0.000 0.909 219 Q CB -1.766 26.980 28.738 0.014 0.000 1.167 219 Q HN 0.253 nan 8.270 nan 0.000 0.418 220 P HA 0.000 nan 4.420 nan 0.000 0.272 220 P C 0.230 177.475 177.300 -0.092 0.000 1.240 220 P CA -0.191 62.870 63.100 -0.065 0.000 0.791 220 P CB 0.668 32.309 31.700 -0.098 0.000 0.978 221 D N -0.398 119.886 120.400 -0.194 0.000 2.178 221 D HA -0.021 4.619 4.640 0.001 0.000 0.201 221 D C 0.649 176.930 176.300 -0.033 0.000 0.980 221 D CA 1.743 55.650 54.000 -0.155 0.000 0.842 221 D CB -0.288 40.358 40.800 -0.257 0.000 0.948 221 D HN 0.475 nan 8.370 nan 0.000 0.472 222 F N -1.959 117.934 119.950 -0.096 0.000 2.744 222 F HA 0.461 4.989 4.527 0.001 0.000 0.311 222 F C -1.829 173.918 175.800 -0.088 0.000 1.144 222 F CA -1.565 56.378 58.000 -0.095 0.000 0.938 222 F CB 0.584 39.503 39.000 -0.135 0.000 1.292 222 F HN -0.343 nan 8.300 nan 0.000 0.444 223 I N 1.987 122.746 120.570 0.315 0.000 2.389 223 I HA 0.364 4.535 4.170 0.001 0.000 0.288 223 I C -0.604 175.650 176.117 0.229 0.000 0.999 223 I CA -0.551 60.890 61.300 0.235 0.000 1.129 223 I CB 1.865 39.980 38.000 0.193 0.000 1.288 223 I HN 0.702 nan 8.210 nan 0.000 0.444 224 E N 4.905 125.241 120.200 0.227 0.000 2.216 224 E HA 0.155 4.505 4.350 0.001 0.000 0.279 224 E C -0.392 176.277 176.600 0.116 0.000 0.997 224 E CA -0.798 55.669 56.400 0.112 0.000 0.817 224 E CB 1.008 30.775 29.700 0.111 0.000 1.096 224 E HN 0.423 nan 8.360 nan 0.000 0.393 225 Q N 3.650 123.467 119.800 0.027 0.000 2.355 225 Q HA -0.182 4.158 4.340 0.001 0.000 0.359 225 Q C -2.216 173.819 176.000 0.060 0.000 1.244 225 Q CA 0.169 55.975 55.803 0.004 0.000 1.142 225 Q CB -0.159 28.561 28.738 -0.031 0.000 1.280 225 Q HN 0.413 nan 8.270 nan 0.000 0.300 226 P HA -0.071 nan 4.420 nan 0.000 0.219 226 P C -0.051 177.180 177.300 -0.114 0.000 1.150 226 P CA 1.352 64.384 63.100 -0.112 0.000 0.814 226 P CB 0.241 31.773 31.700 -0.279 0.000 0.787 227 V N -4.971 114.896 119.914 -0.078 0.000 3.158 227 V HA 0.555 4.675 4.120 0.001 0.000 0.315 227 V C 0.081 176.181 176.094 0.010 0.000 1.148 227 V CA -1.610 60.667 62.300 -0.039 0.000 1.042 227 V CB 1.376 33.140 31.823 -0.099 0.000 1.101 227 V HN -0.309 nan 8.190 nan 0.000 0.448 228 R N 0.846 121.394 120.500 0.081 0.000 2.697 228 R HA 0.178 4.519 4.340 0.001 0.000 0.265 228 R C 1.589 177.825 176.300 -0.107 0.000 1.009 228 R CA 0.630 56.721 56.100 -0.016 0.000 1.099 228 R CB -0.184 30.077 30.300 -0.066 0.000 0.965 228 R HN 1.120 nan 8.270 nan 0.000 0.428 229 A N 2.748 125.535 122.820 -0.055 0.000 1.927 229 A HA -0.274 4.047 4.320 0.001 0.000 0.220 229 A C 1.752 179.425 177.584 0.148 0.000 1.185 229 A CA 2.285 54.346 52.037 0.040 0.000 0.639 229 A CB -0.890 18.170 19.000 0.100 0.000 0.820 229 A HN 0.939 nan 8.150 nan 0.000 0.451 230 H N -2.737 116.380 119.070 0.080 0.000 2.559 230 H HA 0.042 4.599 4.556 0.001 0.000 0.273 230 H C 0.679 176.087 175.328 0.134 0.000 1.000 230 H CA 0.956 57.045 56.048 0.069 0.000 1.195 230 H CB -0.578 29.118 29.762 -0.109 0.000 1.368 230 H HN 0.540 nan 8.280 nan 0.000 0.592 231 H N 0.862 119.811 119.070 -0.202 0.000 2.983 231 H HA 0.011 4.567 4.556 0.001 0.000 0.222 231 H C 0.240 175.628 175.328 0.099 0.000 1.828 231 H CA -0.280 55.719 56.048 -0.083 0.000 1.309 231 H CB -0.568 29.062 29.762 -0.219 0.000 1.644 231 H HN 0.388 nan 8.280 nan 0.000 0.561 232 F N 0.866 120.848 119.950 0.054 0.000 2.171 232 F HA -0.158 4.370 4.527 0.001 0.000 0.300 232 F C 2.191 178.006 175.800 0.024 0.000 1.090 232 F CA 1.099 59.118 58.000 0.031 0.000 1.293 232 F CB 0.055 39.073 39.000 0.031 0.000 1.013 232 F HN 0.381 nan 8.300 nan 0.000 0.486 233 E N -0.350 119.989 120.200 0.230 0.000 2.047 233 E HA -0.217 4.134 4.350 0.001 0.000 0.191 233 E C 2.126 178.755 176.600 0.049 0.000 0.987 233 E CA 1.179 57.651 56.400 0.119 0.000 0.799 233 E CB -0.488 29.280 29.700 0.113 0.000 0.752 233 E HN 0.198 nan 8.360 nan 0.000 0.449 234 L N 0.742 121.987 121.223 0.037 0.000 2.083 234 L HA -0.157 4.184 4.340 0.001 0.000 0.209 234 L C 2.086 178.916 176.870 -0.067 0.000 1.083 234 L CA 1.637 56.444 54.840 -0.056 0.000 0.752 234 L CB -0.305 41.647 42.059 -0.178 0.000 0.899 234 L HN 0.167 nan 8.230 nan 0.000 0.433 235 M N -0.751 118.815 119.600 -0.058 0.000 2.080 235 M HA -0.176 4.305 4.480 0.001 0.000 0.260 235 M C 2.391 178.638 176.300 -0.089 0.000 1.068 235 M CA 1.836 57.077 55.300 -0.099 0.000 1.109 235 M CB -1.429 31.073 32.600 -0.163 0.000 1.342 235 M HN 0.445 nan 8.290 nan 0.000 0.405 236 A N 0.141 122.921 122.820 -0.067 0.000 1.908 236 A HA -0.189 4.132 4.320 0.001 0.000 0.218 236 A C 2.289 179.845 177.584 -0.046 0.000 1.181 236 A CA 1.603 53.608 52.037 -0.054 0.000 0.627 236 A CB -0.616 18.368 19.000 -0.028 0.000 0.818 236 A HN 0.471 nan 8.150 nan 0.000 0.445 237 R N -0.656 119.819 120.500 -0.042 0.000 2.075 237 R HA -0.012 4.329 4.340 0.001 0.000 0.232 237 R C 2.067 178.337 176.300 -0.050 0.000 1.126 237 R CA 1.354 57.429 56.100 -0.042 0.000 0.963 237 R CB -0.530 29.744 30.300 -0.042 0.000 0.858 237 R HN 0.512 nan 8.270 nan 0.000 0.435 238 L N 0.259 121.444 121.223 -0.063 0.000 2.079 238 L HA -0.182 4.159 4.340 0.001 0.000 0.210 238 L C 2.791 179.631 176.870 -0.049 0.000 1.081 238 L CA 1.256 56.057 54.840 -0.064 0.000 0.752 238 L CB -0.440 41.569 42.059 -0.083 0.000 0.896 238 L HN 0.210 nan 8.230 nan 0.000 0.433 239 R N 0.460 120.930 120.500 -0.051 0.000 2.096 239 R HA -0.140 4.201 4.340 0.001 0.000 0.235 239 R C 2.031 178.313 176.300 -0.031 0.000 1.127 239 R CA 1.467 57.542 56.100 -0.042 0.000 0.968 239 R CB -0.364 29.905 30.300 -0.052 0.000 0.861 239 R HN 0.378 nan 8.270 nan 0.000 0.440 240 G N 0.059 108.840 108.800 -0.032 0.000 2.848 240 G HA2 -0.050 3.911 3.960 0.001 0.000 0.208 240 G HA3 -0.050 3.911 3.960 0.001 0.000 0.208 240 G C 1.260 176.146 174.900 -0.023 0.000 1.152 240 G CA -0.145 44.940 45.100 -0.025 0.000 0.789 240 G HN 0.204 nan 8.290 nan 0.000 0.531 241 L N 0.364 121.571 121.223 -0.026 0.000 2.131 241 L HA 0.148 4.489 4.340 0.001 0.000 0.206 241 L C 1.824 178.685 176.870 -0.016 0.000 1.087 241 L CA 1.324 56.150 54.840 -0.024 0.000 0.767 241 L CB -0.216 41.825 42.059 -0.030 0.000 0.917 241 L HN 0.402 nan 8.230 nan 0.000 0.441 242 T N -6.542 108.006 114.554 -0.011 0.000 2.696 242 T HA 0.243 4.593 4.350 0.001 0.000 0.291 242 T C -0.192 174.507 174.700 -0.002 0.000 1.095 242 T CA -0.751 61.346 62.100 -0.005 0.000 1.026 242 T CB 1.818 70.689 68.868 0.004 0.000 1.390 242 T HN -0.169 nan 8.240 nan 0.000 0.513 243 D N 0.276 120.676 120.400 0.001 0.000 2.363 243 D HA 0.250 4.891 4.640 0.001 0.000 0.214 243 D C 0.186 176.493 176.300 0.012 0.000 1.093 243 D CA 0.080 54.082 54.000 0.003 0.000 0.837 243 D CB 0.554 41.355 40.800 0.000 0.000 0.948 243 D HN 0.312 nan 8.370 nan 0.000 0.507 244 V N 2.864 122.790 119.914 0.020 0.000 2.488 244 V HA 0.136 4.257 4.120 0.001 0.000 0.277 244 V C -1.989 174.132 176.094 0.044 0.000 1.046 244 V CA -1.374 60.948 62.300 0.036 0.000 0.986 244 V CB 1.093 32.944 31.823 0.045 0.000 0.989 244 V HN -0.092 nan 8.190 nan 0.000 0.475 245 P HA 0.070 nan 4.420 nan 0.000 0.262 245 P C -0.738 176.595 177.300 0.055 0.000 1.182 245 P CA -0.116 63.016 63.100 0.052 0.000 0.761 245 P CB 0.376 32.124 31.700 0.079 0.000 0.795 246 L N 5.136 126.358 121.223 -0.002 0.000 2.280 246 L HA 0.356 4.697 4.340 0.001 0.000 0.287 246 L C -1.054 175.759 176.870 -0.095 0.000 1.023 246 L CA -0.137 54.690 54.840 -0.022 0.000 0.819 246 L CB 0.344 42.381 42.059 -0.036 0.000 1.212 246 L HN 0.225 nan 8.230 nan 0.000 0.420 247 L N 5.063 126.201 121.223 -0.142 0.000 2.309 247 L HA 0.684 5.025 4.340 0.001 0.000 0.282 247 L C 0.233 176.996 176.870 -0.178 0.000 1.036 247 L CA -0.722 53.966 54.840 -0.253 0.000 0.806 247 L CB 1.671 43.403 42.059 -0.544 0.000 1.220 247 L HN 0.779 nan 8.230 nan 0.000 0.429 248 A N 1.785 124.501 122.820 -0.173 0.000 2.309 248 A HA 0.379 4.700 4.320 0.001 0.000 0.298 248 A C -0.205 177.307 177.584 -0.120 0.000 1.165 248 A CA -0.320 51.624 52.037 -0.155 0.000 0.821 248 A CB 1.140 20.030 19.000 -0.184 0.000 1.102 248 A HN 0.805 nan 8.150 nan 0.000 0.500 249 D N 0.753 121.096 120.400 -0.096 0.000 3.074 249 D HA 0.030 4.671 4.640 0.001 0.000 0.227 249 D C 1.285 177.550 176.300 -0.059 0.000 1.553 249 D CA 0.482 54.436 54.000 -0.078 0.000 1.347 249 D CB -0.210 40.548 40.800 -0.069 0.000 1.021 249 D HN 0.439 nan 8.370 nan 0.000 0.260 250 E N 0.192 120.353 120.200 -0.065 0.000 2.209 250 E HA -0.039 4.312 4.350 0.001 0.000 0.196 250 E C 1.977 178.672 176.600 0.159 0.000 0.993 250 E CA 1.009 57.416 56.400 0.012 0.000 0.819 250 E CB -0.100 29.519 29.700 -0.135 0.000 0.745 250 E HN 0.075 nan 8.360 nan 0.000 0.477 251 S N -0.386 115.352 115.700 0.064 0.000 2.474 251 S HA -0.014 4.457 4.470 0.001 0.000 0.235 251 S C 0.367 175.105 174.600 0.229 0.000 0.997 251 S CA 0.382 58.655 58.200 0.121 0.000 0.949 251 S CB 0.311 63.377 63.200 -0.223 0.000 0.766 251 S HN -0.039 nan 8.310 nan 0.000 0.517 252 V N 1.612 121.636 119.914 0.182 0.000 2.447 252 V HA 0.347 4.468 4.120 0.001 0.000 0.292 252 V C -0.466 175.777 176.094 0.247 0.000 1.021 252 V CA -0.693 61.733 62.300 0.210 0.000 0.850 252 V CB 1.256 33.126 31.823 0.078 0.000 1.005 252 V HN 0.183 nan 8.190 nan 0.000 0.426 253 Y N 3.400 123.745 120.300 0.075 0.000 2.265 253 Y HA 0.540 5.090 4.550 0.001 0.000 0.290 253 Y C 1.670 177.607 175.900 0.062 0.000 1.137 253 Y CA 0.966 59.107 58.100 0.070 0.000 1.147 253 Y CB -0.081 38.428 38.460 0.083 0.000 1.104 253 Y HN 0.638 nan 8.280 nan 0.000 0.514 254 G N -1.098 107.854 108.800 0.253 0.000 3.175 254 G HA2 0.303 4.264 3.960 0.001 0.000 0.255 254 G HA3 0.303 4.264 3.960 0.001 0.000 0.255 254 G C -2.015 172.954 174.900 0.116 0.000 1.352 254 G CA -1.055 44.136 45.100 0.152 0.000 1.037 254 G HN -0.108 nan 8.290 nan 0.000 0.556 255 P HA -0.082 nan 4.420 nan 0.000 0.218 255 P C 0.939 178.286 177.300 0.078 0.000 1.148 255 P CA 1.219 64.367 63.100 0.079 0.000 0.822 255 P CB 0.372 32.113 31.700 0.068 0.000 0.784 256 E N 0.392 120.636 120.200 0.074 0.000 2.051 256 E HA -0.163 4.188 4.350 0.001 0.000 0.192 256 E C 1.885 178.532 176.600 0.079 0.000 0.991 256 E CA 1.364 57.800 56.400 0.061 0.000 0.799 256 E CB -0.941 28.785 29.700 0.043 0.000 0.748 256 E HN 0.260 nan 8.360 nan 0.000 0.449 257 D N -0.225 120.241 120.400 0.111 0.000 2.144 257 D HA -0.133 4.507 4.640 0.001 0.000 0.199 257 D C 1.829 178.231 176.300 0.170 0.000 0.984 257 D CA 0.843 54.943 54.000 0.167 0.000 0.834 257 D CB -0.175 40.759 40.800 0.223 0.000 0.955 257 D HN 0.098 nan 8.370 nan 0.000 0.465 258 M N 0.393 120.063 119.600 0.117 0.000 2.117 258 M HA -0.106 4.374 4.480 0.001 0.000 0.262 258 M C 1.964 178.290 176.300 0.045 0.000 1.065 258 M CA 0.986 56.330 55.300 0.073 0.000 1.114 258 M CB -0.327 32.312 32.600 0.065 0.000 1.361 258 M HN -0.180 nan 8.290 nan 0.000 0.408 259 V N 0.070 120.023 119.914 0.065 0.000 2.343 259 V HA -0.283 3.838 4.120 0.001 0.000 0.247 259 V C 2.586 178.722 176.094 0.070 0.000 1.051 259 V CA 2.259 64.592 62.300 0.056 0.000 1.036 259 V CB -0.798 31.065 31.823 0.068 0.000 0.654 259 V HN 0.535 nan 8.190 nan 0.000 0.451 260 R N 0.005 120.575 120.500 0.117 0.000 2.075 260 R HA -0.121 4.219 4.340 0.001 0.000 0.232 260 R C 2.310 178.788 176.300 0.297 0.000 1.126 260 R CA 1.592 57.803 56.100 0.184 0.000 0.963 260 R CB -0.426 29.951 30.300 0.128 0.000 0.858 260 R HN 0.471 nan 8.270 nan 0.000 0.435 261 A N 0.821 123.822 122.820 0.303 0.000 1.902 261 A HA -0.109 4.211 4.320 0.001 0.000 0.217 261 A C 2.338 179.916 177.584 -0.009 0.000 1.181 261 A CA 1.746 53.873 52.037 0.150 0.000 0.623 261 A CB -0.699 18.298 19.000 -0.005 0.000 0.818 261 A HN 0.546 nan 8.150 nan 0.000 0.443 262 A N -1.100 121.661 122.820 -0.098 0.000 1.898 262 A HA -0.122 4.199 4.320 0.001 0.000 0.216 262 A C 2.029 179.521 177.584 -0.153 0.000 1.181 262 A CA 2.006 53.870 52.037 -0.287 0.000 0.620 262 A CB -0.845 17.637 19.000 -0.864 0.000 0.819 262 A HN 0.749 nan 8.150 nan 0.000 0.442 263 H N 0.117 119.117 119.070 -0.117 0.000 2.353 263 H HA -0.034 4.523 4.556 0.001 0.000 0.300 263 H C 1.649 176.991 175.328 0.023 0.000 1.090 263 H CA 2.022 58.063 56.048 -0.012 0.000 1.327 263 H CB -0.085 29.692 29.762 0.024 0.000 1.383 263 H HN 0.573 nan 8.280 nan 0.000 0.508 264 E N -0.515 119.669 120.200 -0.027 0.000 2.502 264 E HA 0.082 4.432 4.350 0.001 0.000 0.194 264 E C 0.750 177.316 176.600 -0.057 0.000 1.062 264 E CA 0.281 56.653 56.400 -0.046 0.000 0.867 264 E CB 0.196 30.005 29.700 0.181 0.000 0.888 264 E HN 0.679 nan 8.360 nan 0.000 0.510 265 G N 2.688 111.444 108.800 -0.073 0.000 2.338 265 G HA2 -0.269 3.692 3.960 0.001 0.000 0.296 265 G HA3 -0.269 3.692 3.960 0.001 0.000 0.296 265 G C 0.684 175.535 174.900 -0.083 0.000 1.040 265 G CA 0.677 45.732 45.100 -0.074 0.000 1.004 265 G HN 0.527 nan 8.290 nan 0.000 0.509 266 I N -2.589 117.909 120.570 -0.121 0.000 3.578 266 I HA 0.369 4.539 4.170 0.001 0.000 0.295 266 I C 1.212 177.227 176.117 -0.170 0.000 1.280 266 I CA 0.277 61.469 61.300 -0.180 0.000 1.347 266 I CB -0.440 37.333 38.000 -0.379 0.000 1.051 266 I HN 0.637 nan 8.210 nan 0.000 0.460 267 C N -1.492 117.725 119.300 -0.137 0.000 3.336 267 C HA 0.514 4.974 4.460 0.001 0.000 0.339 267 C C 0.251 175.191 174.990 -0.084 0.000 1.468 267 C CA -0.585 58.362 59.018 -0.119 0.000 1.287 267 C CB 1.718 29.370 27.740 -0.148 0.000 1.682 267 C HN 0.284 nan 8.230 nan 0.000 0.451 268 D N 0.034 120.387 120.400 -0.079 0.000 2.449 268 D HA 0.408 5.049 4.640 0.001 0.000 0.210 268 D C 0.685 176.946 176.300 -0.065 0.000 1.094 268 D CA 1.196 55.163 54.000 -0.054 0.000 0.846 268 D CB 1.395 42.172 40.800 -0.037 0.000 1.003 268 D HN 1.096 nan 8.370 nan 0.000 0.504 269 G N 0.041 108.778 108.800 -0.105 0.000 2.495 269 G HA2 0.424 4.385 3.960 0.001 0.000 0.294 269 G HA3 0.424 4.385 3.960 0.001 0.000 0.294 269 G C -2.092 172.717 174.900 -0.151 0.000 1.397 269 G CA -0.410 44.619 45.100 -0.119 0.000 0.790 269 G HN -0.003 nan 8.290 nan 0.000 0.486 270 V N -0.488 119.348 119.914 -0.130 0.000 2.925 270 V HA 0.815 4.936 4.120 0.001 0.000 0.311 270 V C -0.290 175.749 176.094 -0.091 0.000 1.104 270 V CA -0.327 61.904 62.300 -0.115 0.000 0.954 270 V CB 2.090 33.876 31.823 -0.063 0.000 1.022 270 V HN 1.347 nan 8.190 nan 0.000 0.427 271 S N 6.568 122.222 115.700 -0.077 0.000 2.430 271 S HA 0.579 5.050 4.470 0.001 0.000 0.289 271 S C -0.468 174.108 174.600 -0.040 0.000 1.143 271 S CA -0.537 57.665 58.200 0.004 0.000 1.067 271 S CB -0.106 63.120 63.200 0.043 0.000 0.964 271 S HN 0.560 nan 8.310 nan 0.000 0.485 272 I N 5.467 126.005 120.570 -0.053 0.000 2.331 272 I HA 0.398 4.569 4.170 0.001 0.000 0.292 272 I C -0.043 176.038 176.117 -0.059 0.000 0.998 272 I CA -0.439 60.832 61.300 -0.048 0.000 1.267 272 I CB 1.269 39.255 38.000 -0.023 0.000 1.386 272 I HN 0.505 nan 8.210 nan 0.000 0.476 273 K N 6.465 126.834 120.400 -0.051 0.000 2.443 273 K HA 0.375 4.696 4.320 0.001 0.000 0.252 273 K C 0.884 177.478 176.600 -0.011 0.000 0.933 273 K CA -0.606 55.662 56.287 -0.033 0.000 0.792 273 K CB 2.694 35.150 32.500 -0.073 0.000 1.185 273 K HN 0.597 nan 8.250 nan 0.000 0.425 274 I N -0.887 119.701 120.570 0.029 0.000 2.454 274 I HA -0.202 3.969 4.170 0.001 0.000 0.254 274 I C 1.288 177.422 176.117 0.029 0.000 1.156 274 I CA 1.088 62.408 61.300 0.035 0.000 1.433 274 I CB -0.166 37.861 38.000 0.044 0.000 1.082 274 I HN 0.514 nan 8.210 nan 0.000 0.432 275 M N 1.328 120.938 119.600 0.017 0.000 2.460 275 M HA -0.052 4.429 4.480 0.001 0.000 0.263 275 M C 1.936 178.241 176.300 0.008 0.000 1.071 275 M CA 1.502 56.820 55.300 0.029 0.000 1.096 275 M CB -0.909 31.712 32.600 0.036 0.000 1.408 275 M HN 0.394 nan 8.290 nan 0.000 0.463 276 K N -0.352 119.998 120.400 -0.084 0.000 2.214 276 K HA 0.045 4.366 4.320 0.001 0.000 0.201 276 K C 2.037 178.668 176.600 0.050 0.000 1.049 276 K CA 1.200 57.348 56.287 -0.231 0.000 0.978 276 K CB 0.035 32.180 32.500 -0.592 0.000 0.842 276 K HN 0.316 nan 8.250 nan 0.000 0.474 277 S N 0.176 115.900 115.700 0.041 0.000 2.481 277 S HA 0.003 4.474 4.470 0.001 0.000 0.231 277 S C 1.464 176.125 174.600 0.101 0.000 0.996 277 S CA 0.673 58.927 58.200 0.090 0.000 0.942 277 S CB -0.230 63.006 63.200 0.060 0.000 0.768 277 S HN 0.424 nan 8.310 nan 0.000 0.520 278 G N 0.188 109.045 108.800 0.095 0.000 2.221 278 G HA2 0.226 4.187 3.960 0.001 0.000 0.265 278 G HA3 0.226 4.187 3.960 0.001 0.000 0.265 278 G C 0.439 175.379 174.900 0.066 0.000 1.041 278 G CA -0.032 45.121 45.100 0.089 0.000 0.807 278 G HN 1.732 nan 8.290 nan 0.000 0.502 279 G N -2.589 106.247 108.800 0.059 0.000 2.358 279 G HA2 0.488 4.448 3.960 0.001 0.000 0.301 279 G HA3 0.488 4.448 3.960 0.001 0.000 0.301 279 G C 0.180 175.111 174.900 0.052 0.000 1.539 279 G CA -0.069 45.061 45.100 0.051 0.000 0.893 279 G HN 0.735 nan 8.290 nan 0.000 0.636 280 L N 0.337 121.591 121.223 0.051 0.000 2.131 280 L HA 0.139 4.480 4.340 0.001 0.000 0.206 280 L C 3.071 179.978 176.870 0.061 0.000 1.087 280 L CA 2.497 57.373 54.840 0.060 0.000 0.767 280 L CB -0.714 41.385 42.059 0.066 0.000 0.917 280 L HN 0.679 nan 8.230 nan 0.000 0.441 281 T N -0.908 113.678 114.554 0.053 0.000 2.777 281 T HA -0.162 4.189 4.350 0.001 0.000 0.266 281 T C 2.102 176.834 174.700 0.052 0.000 1.040 281 T CA 1.169 63.300 62.100 0.052 0.000 1.141 281 T CB -0.126 68.769 68.868 0.044 0.000 0.868 281 T HN 0.203 nan 8.240 nan 0.000 0.444 282 R N 0.742 121.273 120.500 0.052 0.000 2.120 282 R HA 0.050 4.390 4.340 0.001 0.000 0.234 282 R C 2.714 179.049 176.300 0.057 0.000 1.123 282 R CA 1.109 57.243 56.100 0.056 0.000 0.975 282 R CB -0.341 29.995 30.300 0.061 0.000 0.866 282 R HN 0.350 nan 8.270 nan 0.000 0.446 283 A N 0.896 123.750 122.820 0.055 0.000 1.930 283 A HA -0.198 4.123 4.320 0.001 0.000 0.217 283 A C 1.980 179.594 177.584 0.050 0.000 1.175 283 A CA 1.100 53.167 52.037 0.050 0.000 0.627 283 A CB -0.295 18.736 19.000 0.051 0.000 0.815 283 A HN 0.316 nan 8.150 nan 0.000 0.443 284 Q N -0.831 119.001 119.800 0.055 0.000 2.084 284 Q HA -0.132 4.209 4.340 0.001 0.000 0.202 284 Q C 2.161 178.192 176.000 0.051 0.000 0.978 284 Q CA 1.909 57.744 55.803 0.054 0.000 0.844 284 Q CB -0.426 28.348 28.738 0.059 0.000 0.898 284 Q HN 0.677 nan 8.270 nan 0.000 0.426 285 T N 0.688 115.273 114.554 0.052 0.000 2.746 285 T HA -0.124 4.227 4.350 0.001 0.000 0.267 285 T C 2.059 176.794 174.700 0.058 0.000 1.039 285 T CA 1.277 63.409 62.100 0.053 0.000 1.142 285 T CB -0.280 68.620 68.868 0.053 0.000 0.866 285 T HN 0.048 nan 8.240 nan 0.000 0.444 286 V N 1.851 121.799 119.914 0.057 0.000 2.287 286 V HA -0.227 3.894 4.120 0.001 0.000 0.248 286 V C 2.921 179.046 176.094 0.051 0.000 1.053 286 V CA 1.846 64.180 62.300 0.056 0.000 1.027 286 V CB -1.304 30.549 31.823 0.049 0.000 0.646 286 V HN 0.551 nan 8.190 nan 0.000 0.447 287 A N -0.043 122.803 122.820 0.043 0.000 1.883 287 A HA -0.262 4.058 4.320 0.001 0.000 0.217 287 A C 2.358 179.970 177.584 0.047 0.000 1.186 287 A CA 2.131 54.191 52.037 0.039 0.000 0.624 287 A CB -0.524 18.497 19.000 0.034 0.000 0.822 287 A HN 0.543 nan 8.150 nan 0.000 0.444 288 R N -0.675 119.855 120.500 0.050 0.000 2.092 288 R HA 0.018 4.358 4.340 0.001 0.000 0.231 288 R C 1.984 178.323 176.300 0.065 0.000 1.119 288 R CA 1.497 57.627 56.100 0.049 0.000 0.970 288 R CB -0.433 29.893 30.300 0.044 0.000 0.864 288 R HN 0.571 nan 8.270 nan 0.000 0.440 289 I N 0.497 121.118 120.570 0.085 0.000 2.315 289 I HA -0.232 3.939 4.170 0.001 0.000 0.248 289 I C 2.553 178.790 176.117 0.200 0.000 1.117 289 I CA 1.052 62.436 61.300 0.141 0.000 1.404 289 I CB -0.354 37.731 38.000 0.142 0.000 1.071 289 I HN 0.204 nan 8.210 nan 0.000 0.419 290 A N 0.861 123.755 122.820 0.125 0.000 1.877 290 A HA -0.200 4.120 4.320 0.001 0.000 0.216 290 A C 2.560 180.210 177.584 0.110 0.000 1.186 290 A CA 1.944 54.045 52.037 0.106 0.000 0.620 290 A CB -0.897 18.131 19.000 0.047 0.000 0.822 290 A HN 0.423 nan 8.150 nan 0.000 0.443 291 A N -0.138 122.727 122.820 0.074 0.000 1.908 291 A HA 0.116 4.436 4.320 0.001 0.000 0.218 291 A C 2.485 180.095 177.584 0.043 0.000 1.181 291 A CA 2.201 54.268 52.037 0.051 0.000 0.627 291 A CB -1.046 17.975 19.000 0.036 0.000 0.818 291 A HN 1.165 nan 8.150 nan 0.000 0.445 292 A N -1.669 121.170 122.820 0.033 0.000 2.019 292 A HA -0.175 4.146 4.320 0.001 0.000 0.219 292 A C 1.826 179.343 177.584 -0.112 0.000 1.164 292 A CA 1.424 53.432 52.037 -0.048 0.000 0.644 292 A CB -0.751 18.196 19.000 -0.088 0.000 0.805 292 A HN 0.691 nan 8.150 nan 0.000 0.449 293 H N -1.349 117.733 119.070 0.020 0.000 2.529 293 H HA 0.246 4.803 4.556 0.001 0.000 0.277 293 H C 1.452 176.787 175.328 0.012 0.000 1.004 293 H CA 0.516 56.577 56.048 0.020 0.000 1.167 293 H CB 0.088 29.866 29.762 0.026 0.000 1.445 293 H HN 0.615 nan 8.280 nan 0.000 0.554 294 G N 1.428 110.284 108.800 0.094 0.000 2.198 294 G HA2 -0.250 3.710 3.960 0.001 0.000 0.257 294 G HA3 -0.250 3.710 3.960 0.001 0.000 0.257 294 G C -0.063 174.868 174.900 0.052 0.000 1.042 294 G CA 0.049 45.183 45.100 0.058 0.000 0.791 294 G HN 0.256 nan 8.290 nan 0.000 0.502 295 L N 0.295 121.553 121.223 0.059 0.000 2.334 295 L HA 0.726 5.067 4.340 0.001 0.000 0.276 295 L C 1.225 178.103 176.870 0.014 0.000 1.014 295 L CA -1.316 53.540 54.840 0.026 0.000 0.815 295 L CB 1.614 43.684 42.059 0.019 0.000 1.268 295 L HN 0.374 nan 8.230 nan 0.000 0.428 296 M N 1.579 121.175 119.600 -0.007 0.000 2.197 296 M HA 0.805 5.286 4.480 0.001 0.000 0.305 296 M C -0.474 175.815 176.300 -0.019 0.000 1.162 296 M CA -0.241 55.056 55.300 -0.005 0.000 1.099 296 M CB 1.247 33.846 32.600 -0.002 0.000 1.430 296 M HN 0.591 nan 8.290 nan 0.000 0.481 297 A N 1.227 124.050 122.820 0.005 0.000 2.414 297 A HA 0.732 5.053 4.320 0.001 0.000 0.306 297 A C -2.019 175.606 177.584 0.068 0.000 1.054 297 A CA -0.538 51.506 52.037 0.011 0.000 0.724 297 A CB 1.320 20.328 19.000 0.014 0.000 1.267 297 A HN 0.864 nan 8.150 nan 0.000 0.418 298 Y N 0.861 121.091 120.300 -0.117 0.000 2.485 298 Y HA 0.593 5.143 4.550 0.001 0.000 0.345 298 Y C 0.510 176.353 175.900 -0.095 0.000 0.998 298 Y CA -0.688 57.351 58.100 -0.101 0.000 1.059 298 Y CB 1.995 40.349 38.460 -0.176 0.000 1.234 298 Y HN 0.791 nan 8.280 nan 0.000 0.461 299 G N 3.481 111.846 108.800 -0.725 0.000 2.915 299 G HA2 0.433 4.394 3.960 0.001 0.000 0.298 299 G HA3 0.433 4.394 3.960 0.001 0.000 0.298 299 G C 0.217 174.503 174.900 -1.024 0.000 0.837 299 G CA 0.045 44.733 45.100 -0.686 0.000 1.752 299 G HN 0.987 nan 8.290 nan 0.000 0.526 300 G N 1.188 109.591 108.800 -0.662 0.000 2.621 300 G HA2 0.546 4.507 3.960 0.001 0.000 0.271 300 G HA3 0.546 4.507 3.960 0.001 0.000 0.271 300 G C -0.454 174.295 174.900 -0.251 0.000 1.236 300 G CA -0.181 44.661 45.100 -0.430 0.000 0.958 300 G HN 0.654 nan 8.290 nan 0.000 0.512 301 D N -1.818 118.480 120.400 -0.169 0.000 2.639 301 D HA 0.448 5.089 4.640 0.001 0.000 0.271 301 D C -0.578 175.619 176.300 -0.172 0.000 1.254 301 D CA -0.723 53.237 54.000 -0.067 0.000 0.810 301 D CB 1.334 42.178 40.800 0.073 0.000 1.351 301 D HN 0.215 nan 8.370 nan 0.000 0.427 302 M N -0.514 119.004 119.600 -0.135 0.000 2.634 302 M HA 0.523 5.004 4.480 0.001 0.000 0.251 302 M C -0.528 175.576 176.300 -0.327 0.000 1.092 302 M CA -0.739 54.439 55.300 -0.204 0.000 1.015 302 M CB 0.357 32.954 32.600 -0.004 0.000 1.427 302 M HN 0.356 nan 8.290 nan 0.000 0.580 303 F N 1.713 121.608 119.950 -0.092 0.000 2.567 303 F HA 0.220 4.748 4.527 0.002 0.000 0.352 303 F C 0.325 176.131 175.800 0.010 0.000 1.229 303 F CA -0.317 57.637 58.000 -0.077 0.000 1.228 303 F CB -0.726 38.262 39.000 -0.020 0.000 1.568 303 F HN 0.337 nan 8.300 nan 0.000 0.634 304 E N 0.742 120.970 120.200 0.046 0.000 2.259 304 E HA 0.863 5.214 4.350 0.001 0.000 0.257 304 E C -0.499 175.954 176.600 -0.244 0.000 0.998 304 E CA -1.326 55.043 56.400 -0.050 0.000 0.866 304 E CB 1.451 31.106 29.700 -0.074 0.000 1.220 304 E HN 0.310 nan 8.360 nan 0.000 0.415 305 A N 0.195 122.793 122.820 -0.370 0.000 2.420 305 A HA 0.578 4.899 4.320 0.001 0.000 0.291 305 A C 1.190 178.235 177.584 -0.898 0.000 1.228 305 A CA -0.105 51.632 52.037 -0.500 0.000 0.933 305 A CB 0.145 18.981 19.000 -0.272 0.000 1.428 305 A HN 0.719 nan 8.150 nan 0.000 0.493 306 G N -1.156 107.267 108.800 -0.629 0.000 2.448 306 G HA2 -0.048 3.913 3.960 0.001 0.000 0.219 306 G HA3 -0.048 3.913 3.960 0.001 0.000 0.219 306 G C 1.224 175.878 174.900 -0.411 0.000 1.127 306 G CA 1.292 46.047 45.100 -0.574 0.000 0.766 306 G HN 0.565 nan 8.290 nan 0.000 0.552 307 L N 1.236 122.279 121.223 -0.299 0.000 2.056 307 L HA 0.226 4.567 4.340 0.001 0.000 0.207 307 L C 2.965 179.725 176.870 -0.182 0.000 1.078 307 L CA 2.020 56.753 54.840 -0.179 0.000 0.749 307 L CB -0.674 41.308 42.059 -0.128 0.000 0.901 307 L HN 0.206 nan 8.230 nan 0.000 0.433 308 A N -1.696 120.974 122.820 -0.250 0.000 1.929 308 A HA -0.195 4.126 4.320 0.001 0.000 0.216 308 A C 2.130 179.518 177.584 -0.327 0.000 1.176 308 A CA 1.484 53.395 52.037 -0.209 0.000 0.628 308 A CB -0.988 17.914 19.000 -0.162 0.000 0.816 308 A HN 0.689 nan 8.150 nan 0.000 0.444 309 H N -0.437 118.254 119.070 -0.632 0.000 2.352 309 H HA -0.080 4.477 4.556 0.001 0.000 0.299 309 H C 1.971 176.771 175.328 -0.880 0.000 1.097 309 H CA 1.222 56.580 56.048 -1.150 0.000 1.311 309 H CB -0.117 28.692 29.762 -1.588 0.000 1.377 309 H HN 0.367 nan 8.280 nan 0.000 0.504 310 L N 0.233 121.281 121.223 -0.292 0.000 2.017 310 L HA -0.179 4.161 4.340 0.001 0.000 0.208 310 L C 2.955 179.872 176.870 0.077 0.000 1.073 310 L CA 0.808 55.665 54.840 0.027 0.000 0.745 310 L CB -0.454 41.682 42.059 0.130 0.000 0.894 310 L HN 0.317 nan 8.230 nan 0.000 0.432 311 A N 0.345 123.163 122.820 -0.004 0.000 1.883 311 A HA -0.164 4.156 4.320 0.001 0.000 0.217 311 A C 2.391 179.986 177.584 0.018 0.000 1.186 311 A CA 1.886 53.950 52.037 0.046 0.000 0.624 311 A CB -1.374 17.625 19.000 -0.001 0.000 0.822 311 A HN 0.455 nan 8.150 nan 0.000 0.444 312 G N -1.497 107.199 108.800 -0.173 0.000 2.432 312 G HA2 -0.117 3.843 3.960 0.001 0.000 0.219 312 G HA3 -0.117 3.843 3.960 0.001 0.000 0.219 312 G C 1.531 176.448 174.900 0.028 0.000 1.135 312 G CA 1.631 46.663 45.100 -0.114 0.000 0.767 312 G HN 0.444 nan 8.290 nan 0.000 0.550 313 T N 0.027 114.513 114.554 -0.114 0.000 2.737 313 T HA -0.053 4.298 4.350 0.001 0.000 0.265 313 T C 2.093 176.844 174.700 0.085 0.000 1.038 313 T CA 1.012 63.171 62.100 0.097 0.000 1.144 313 T CB -0.333 68.589 68.868 0.089 0.000 0.866 313 T HN 0.340 nan 8.240 nan 0.000 0.434 314 H N 0.527 119.688 119.070 0.153 0.000 2.353 314 H HA -0.002 4.555 4.556 0.001 0.000 0.300 314 H C 2.396 177.835 175.328 0.184 0.000 1.090 314 H CA 1.295 57.478 56.048 0.225 0.000 1.327 314 H CB -0.364 29.524 29.762 0.211 0.000 1.383 314 H HN 0.217 nan 8.280 nan 0.000 0.508 315 M N 0.990 120.740 119.600 0.249 0.000 2.065 315 M HA -0.156 4.325 4.480 0.001 0.000 0.259 315 M C 2.258 178.644 176.300 0.142 0.000 1.069 315 M CA 1.510 56.916 55.300 0.176 0.000 1.110 315 M CB -0.723 31.959 32.600 0.136 0.000 1.328 315 M HN 0.170 nan 8.290 nan 0.000 0.405 316 I N 0.577 121.232 120.570 0.141 0.000 2.286 316 I HA -0.242 3.929 4.170 0.001 0.000 0.248 316 I C 2.527 178.678 176.117 0.057 0.000 1.115 316 I CA 1.070 62.429 61.300 0.098 0.000 1.392 316 I CB -0.696 37.377 38.000 0.122 0.000 1.065 316 I HN 0.349 nan 8.210 nan 0.000 0.418 317 A N 0.609 123.459 122.820 0.050 0.000 2.019 317 A HA -0.035 4.286 4.320 0.001 0.000 0.219 317 A C 2.177 179.738 177.584 -0.039 0.000 1.164 317 A CA 1.744 53.753 52.037 -0.048 0.000 0.644 317 A CB -0.456 18.462 19.000 -0.136 0.000 0.805 317 A HN 0.438 nan 8.150 nan 0.000 0.449 318 A N -1.179 121.680 122.820 0.066 0.000 2.465 318 A HA 0.443 4.764 4.320 0.001 0.000 0.255 318 A C 0.453 178.076 177.584 0.064 0.000 1.274 318 A CA 0.395 52.483 52.037 0.084 0.000 0.920 318 A CB -0.040 19.066 19.000 0.176 0.000 1.033 318 A HN 0.166 nan 8.150 nan 0.000 0.516 319 T N 1.117 115.698 114.554 0.046 0.000 3.068 319 T HA 0.323 4.674 4.350 0.001 0.000 0.364 319 T C -2.353 172.361 174.700 0.024 0.000 1.161 319 T CA -0.890 61.234 62.100 0.041 0.000 1.155 319 T CB 1.599 70.497 68.868 0.050 0.000 1.060 319 T HN -0.016 nan 8.240 nan 0.000 0.513 320 P HA -0.099 nan 4.420 nan 0.000 0.217 320 P C 1.264 178.574 177.300 0.016 0.000 1.148 320 P CA 0.982 64.089 63.100 0.011 0.000 0.828 320 P CB 0.287 31.993 31.700 0.009 0.000 0.783 321 E N -0.563 119.651 120.200 0.022 0.000 2.209 321 E HA -0.099 4.252 4.350 0.001 0.000 0.196 321 E C 0.626 177.242 176.600 0.025 0.000 0.993 321 E CA 0.622 57.037 56.400 0.025 0.000 0.819 321 E CB -0.682 29.036 29.700 0.029 0.000 0.745 321 E HN 0.328 nan 8.360 nan 0.000 0.477 322 I N 1.500 122.084 120.570 0.023 0.000 2.308 322 I HA 0.032 4.202 4.170 0.001 0.000 0.293 322 I C 0.777 176.911 176.117 0.027 0.000 1.078 322 I CA 0.102 61.415 61.300 0.022 0.000 1.292 322 I CB 0.804 38.808 38.000 0.007 0.000 1.423 322 I HN 0.034 nan 8.210 nan 0.000 0.493 323 T N 2.483 117.064 114.554 0.046 0.000 3.043 323 T HA 0.271 4.622 4.350 0.001 0.000 0.272 323 T C 0.986 175.738 174.700 0.087 0.000 0.990 323 T CA -0.130 62.001 62.100 0.051 0.000 0.897 323 T CB 0.055 68.949 68.868 0.042 0.000 1.111 323 T HN 0.436 nan 8.240 nan 0.000 0.529 324 L N 1.740 123.051 121.223 0.146 0.000 2.612 324 L HA 0.479 4.820 4.340 0.001 0.000 0.230 324 L C 1.497 178.555 176.870 0.313 0.000 1.140 324 L CA 0.225 55.213 54.840 0.247 0.000 0.896 324 L CB -0.820 41.446 42.059 0.345 0.000 1.065 324 L HN 0.684 nan 8.230 nan 0.000 0.447 325 G N -0.121 108.774 108.800 0.158 0.000 2.660 325 G HA2 -0.193 3.767 3.960 0.001 0.000 0.247 325 G HA3 -0.193 3.767 3.960 0.001 0.000 0.247 325 G C -0.577 174.244 174.900 -0.132 0.000 1.328 325 G CA -0.617 44.525 45.100 0.071 0.000 0.884 325 G HN 0.362 nan 8.290 nan 0.000 0.531 326 C N -1.869 117.275 119.300 -0.260 0.000 3.154 326 C HA 0.946 5.407 4.460 0.001 0.000 0.312 326 C C 0.286 174.942 174.990 -0.556 0.000 1.349 326 C CA 0.155 58.758 59.018 -0.692 0.000 1.518 326 C CB 1.593 28.787 27.740 -0.909 0.000 1.934 326 C HN 1.431 nan 8.230 nan 0.000 0.462 327 E N 0.059 119.798 120.200 -0.768 0.000 3.385 327 E HA 0.272 4.623 4.350 0.001 0.000 0.206 327 E C -1.239 175.188 176.600 -0.287 0.000 0.997 327 E CA -0.344 55.889 56.400 -0.279 0.000 1.278 327 E CB -0.116 29.566 29.700 -0.029 0.000 1.165 327 E HN 0.541 nan 8.360 nan 0.000 0.452 328 F N 2.135 121.943 119.950 -0.236 0.000 2.666 328 F HA 0.148 4.676 4.527 0.001 0.000 0.362 328 F C 0.698 176.189 175.800 -0.514 0.000 1.190 328 F CA -1.073 56.471 58.000 -0.761 0.000 1.328 328 F CB -0.814 37.699 39.000 -0.813 0.000 1.682 328 F HN 0.315 nan 8.300 nan 0.000 0.623 329 Y N -1.632 118.642 120.300 -0.044 0.000 2.497 329 Y HA 0.149 4.700 4.550 0.001 0.000 0.265 329 Y C 1.721 177.817 175.900 0.326 0.000 1.111 329 Y CA -0.005 58.215 58.100 0.200 0.000 1.288 329 Y CB -0.612 37.952 38.460 0.174 0.000 1.082 329 Y HN 0.122 nan 8.280 nan 0.000 0.536 330 Q N 2.079 121.661 119.800 -0.363 0.000 2.077 330 Q HA -0.158 4.183 4.340 0.001 0.000 0.206 330 Q C 2.579 178.749 176.000 0.283 0.000 0.989 330 Q CA 2.605 58.440 55.803 0.053 0.000 0.853 330 Q CB -0.735 28.005 28.738 0.004 0.000 0.907 330 Q HN 0.653 nan 8.270 nan 0.000 0.418 331 A N -0.399 122.614 122.820 0.320 0.000 2.024 331 A HA -0.185 4.136 4.320 0.001 0.000 0.220 331 A C 2.107 179.774 177.584 0.137 0.000 1.164 331 A CA 1.891 54.015 52.037 0.145 0.000 0.643 331 A CB -0.325 18.727 19.000 0.087 0.000 0.806 331 A HN 0.297 nan 8.150 nan 0.000 0.451 332 S N -2.669 113.119 115.700 0.147 0.000 2.468 332 S HA 0.152 4.623 4.470 0.001 0.000 0.226 332 S C 1.014 175.424 174.600 -0.315 0.000 1.051 332 S CA 0.616 58.728 58.200 -0.147 0.000 0.943 332 S CB -0.163 62.840 63.200 -0.328 0.000 0.810 332 S HN 0.693 nan 8.310 nan 0.000 0.509 333 Y N -1.338 119.138 120.300 0.293 0.000 2.527 333 Y HA 0.452 5.003 4.550 0.001 0.000 0.247 333 Y C 1.087 177.210 175.900 0.371 0.000 1.138 333 Y CA -0.749 57.524 58.100 0.289 0.000 1.228 333 Y CB 0.264 38.893 38.460 0.281 0.000 1.252 333 Y HN 0.251 nan 8.280 nan 0.000 0.531 334 F N -0.245 119.893 119.950 0.315 0.000 2.537 334 F HA 0.394 4.922 4.527 0.001 0.000 0.275 334 F C 0.393 176.270 175.800 0.129 0.000 0.947 334 F CA -0.166 57.984 58.000 0.249 0.000 1.238 334 F CB 0.004 39.191 39.000 0.312 0.000 1.071 334 F HN -0.335 nan 8.300 nan 0.000 0.749 335 L N 1.699 122.963 121.223 0.069 0.000 2.426 335 L HA 0.077 4.418 4.340 0.001 0.000 0.271 335 L C 1.147 177.958 176.870 -0.099 0.000 1.169 335 L CA 0.069 54.845 54.840 -0.108 0.000 0.836 335 L CB 0.423 42.452 42.059 -0.051 0.000 1.112 335 L HN 0.183 nan 8.230 nan 0.000 0.465 336 N N 1.411 120.026 118.700 -0.140 0.000 2.244 336 N HA -0.118 4.623 4.740 0.001 0.000 0.183 336 N C 0.053 175.539 175.510 -0.041 0.000 1.016 336 N CA 1.017 54.023 53.050 -0.074 0.000 0.866 336 N CB 0.431 38.882 38.487 -0.060 0.000 0.980 336 N HN 0.696 nan 8.380 nan 0.000 0.430 337 E N -0.683 119.470 120.200 -0.080 0.000 2.335 337 E HA 0.152 4.503 4.350 0.001 0.000 0.280 337 E C -1.965 174.565 176.600 -0.117 0.000 0.918 337 E CA -0.775 55.594 56.400 -0.050 0.000 0.765 337 E CB 1.104 30.831 29.700 0.045 0.000 1.218 337 E HN 0.051 nan 8.360 nan 0.000 0.425 338 D N 2.282 122.640 120.400 -0.071 0.000 2.340 338 D HA 0.226 4.866 4.640 0.001 0.000 0.251 338 D C 1.085 177.329 176.300 -0.093 0.000 1.080 338 D CA -0.434 53.506 54.000 -0.100 0.000 0.971 338 D CB 1.113 41.875 40.800 -0.065 0.000 1.137 338 D HN 0.549 nan 8.370 nan 0.000 0.475 339 I N -0.898 119.595 120.570 -0.128 0.000 3.793 339 I HA 0.230 4.400 4.170 0.001 0.000 0.315 339 I C -0.008 176.020 176.117 -0.149 0.000 1.275 339 I CA -0.203 61.023 61.300 -0.123 0.000 1.214 339 I CB -0.195 37.708 38.000 -0.161 0.000 1.018 339 I HN 0.012 nan 8.210 nan 0.000 0.439 340 L N 1.398 122.548 121.223 -0.122 0.000 2.399 340 L HA 0.285 4.625 4.340 0.001 0.000 0.266 340 L C 1.330 178.150 176.870 -0.083 0.000 1.114 340 L CA -0.205 54.564 54.840 -0.118 0.000 0.804 340 L CB 1.019 43.040 42.059 -0.063 0.000 1.146 340 L HN 0.127 nan 8.230 nan 0.000 0.451 341 E N 0.153 120.300 120.200 -0.088 0.000 2.152 341 E HA -0.064 4.287 4.350 0.001 0.000 0.192 341 E C 0.213 176.796 176.600 -0.028 0.000 0.983 341 E CA 1.077 57.442 56.400 -0.059 0.000 0.818 341 E CB 0.127 29.791 29.700 -0.061 0.000 0.758 341 E HN 0.759 nan 8.360 nan 0.000 0.467 342 T N -0.088 114.456 114.554 -0.016 0.000 2.856 342 T HA 0.442 4.793 4.350 0.001 0.000 0.283 342 T C -2.806 171.909 174.700 0.025 0.000 1.008 342 T CA -2.521 59.582 62.100 0.005 0.000 0.997 342 T CB 1.871 70.746 68.868 0.011 0.000 0.992 342 T HN -0.296 nan 8.240 nan 0.000 0.454 343 P HA 0.166 nan 4.420 nan 0.000 0.266 343 P C -0.675 176.689 177.300 0.106 0.000 1.195 343 P CA -0.495 62.639 63.100 0.058 0.000 0.768 343 P CB 0.108 31.824 31.700 0.027 0.000 0.838 344 F N 4.153 124.105 119.950 0.002 0.000 2.519 344 F HA 0.103 4.630 4.527 0.001 0.000 0.375 344 F C 0.720 176.537 175.800 0.028 0.000 1.084 344 F CA -0.404 57.612 58.000 0.027 0.000 1.147 344 F CB -0.032 39.015 39.000 0.078 0.000 1.088 344 F HN 0.176 nan 8.300 nan 0.000 0.555 345 R N 5.168 125.427 120.500 -0.402 0.000 2.404 345 R HA 0.363 4.704 4.340 0.001 0.000 0.315 345 R C -1.125 174.885 176.300 -0.484 0.000 1.032 345 R CA -0.151 55.734 56.100 -0.359 0.000 0.992 345 R CB 0.337 30.505 30.300 -0.220 0.000 0.959 345 R HN 0.434 nan 8.270 nan 0.000 0.428 346 V N 3.571 123.325 119.914 -0.268 0.000 2.525 346 V HA 0.229 4.349 4.120 0.001 0.000 0.299 346 V C -0.426 175.628 176.094 -0.068 0.000 1.034 346 V CA -0.765 61.435 62.300 -0.166 0.000 0.863 346 V CB 1.968 33.749 31.823 -0.070 0.000 0.999 346 V HN 0.746 nan 8.190 nan 0.000 0.423 347 E N 3.184 123.357 120.200 -0.046 0.000 2.191 347 E HA 0.655 5.006 4.350 0.001 0.000 0.263 347 E C 0.336 176.942 176.600 0.009 0.000 0.881 347 E CA -0.357 56.033 56.400 -0.015 0.000 0.757 347 E CB 1.898 31.582 29.700 -0.027 0.000 1.147 347 E HN 1.080 nan 8.360 nan 0.000 0.414 348 A N 3.098 125.936 122.820 0.030 0.000 2.745 348 A HA -0.204 4.117 4.320 0.001 0.000 0.296 348 A C 1.270 178.886 177.584 0.054 0.000 1.500 348 A CA 1.182 53.244 52.037 0.041 0.000 0.766 348 A CB -2.248 16.766 19.000 0.024 0.000 1.030 348 A HN 1.384 nan 8.150 nan 0.000 0.489 349 G N -2.742 106.104 108.800 0.076 0.000 2.159 349 G HA2 -0.151 3.810 3.960 0.001 0.000 0.256 349 G HA3 -0.151 3.810 3.960 0.001 0.000 0.256 349 G C -0.220 174.718 174.900 0.063 0.000 0.977 349 G CA 0.802 45.956 45.100 0.090 0.000 0.652 349 G HN 1.598 nan 8.290 nan 0.000 0.531 350 Q N 0.291 120.111 119.800 0.034 0.000 2.330 350 Q HA 0.606 4.947 4.340 0.001 0.000 0.269 350 Q C 0.146 176.133 176.000 -0.022 0.000 1.022 350 Q CA -0.813 54.997 55.803 0.012 0.000 0.796 350 Q CB 2.365 31.103 28.738 -0.000 0.000 1.271 350 Q HN 0.219 nan 8.270 nan 0.000 0.450 351 V N 3.352 123.259 119.914 -0.012 0.000 2.655 351 V HA 0.061 4.182 4.120 0.001 0.000 0.300 351 V C 0.487 176.517 176.094 -0.107 0.000 1.044 351 V CA 0.003 62.255 62.300 -0.081 0.000 1.095 351 V CB 0.412 32.285 31.823 0.082 0.000 0.952 351 V HN 0.584 nan 8.190 nan 0.000 0.485 352 I N 5.378 125.829 120.570 -0.198 0.000 2.304 352 I HA 0.205 4.376 4.170 0.001 0.000 0.291 352 I C 0.207 176.251 176.117 -0.122 0.000 1.018 352 I CA -0.279 60.938 61.300 -0.139 0.000 1.260 352 I CB 1.365 39.285 38.000 -0.133 0.000 1.390 352 I HN 0.253 nan 8.210 nan 0.000 0.475 353 V N 9.901 129.760 119.914 -0.093 0.000 2.446 353 V HA 0.094 4.214 4.120 0.001 0.000 0.276 353 V C -1.858 174.228 176.094 -0.014 0.000 1.030 353 V CA -1.073 61.166 62.300 -0.102 0.000 1.033 353 V CB 0.232 31.950 31.823 -0.176 0.000 0.993 353 V HN 0.596 nan 8.190 nan 0.000 0.477 354 P HA 0.130 nan 4.420 nan 0.000 0.269 354 P C 0.062 177.588 177.300 0.376 0.000 1.209 354 P CA 0.039 63.228 63.100 0.149 0.000 0.776 354 P CB 0.598 32.398 31.700 0.167 0.000 0.876 355 D N 0.711 121.290 120.400 0.299 0.000 2.469 355 D HA 0.105 4.746 4.640 0.001 0.000 0.213 355 D C 1.162 177.560 176.300 0.162 0.000 1.135 355 D CA 0.203 54.415 54.000 0.353 0.000 0.834 355 D CB 0.518 41.494 40.800 0.293 0.000 1.009 355 D HN 0.423 nan 8.370 nan 0.000 0.507 356 G N 1.755 110.631 108.800 0.127 0.000 2.621 356 G HA2 0.330 4.290 3.960 0.001 0.000 0.271 356 G HA3 0.330 4.290 3.960 0.001 0.000 0.271 356 G C -2.562 172.339 174.900 0.001 0.000 1.236 356 G CA -0.734 44.400 45.100 0.057 0.000 0.958 356 G HN -0.119 nan 8.290 nan 0.000 0.512 357 P HA 0.306 nan 4.420 nan 0.000 0.272 357 P C 0.964 178.224 177.300 -0.066 0.000 1.223 357 P CA 1.199 64.258 63.100 -0.068 0.000 0.784 357 P CB 0.765 32.439 31.700 -0.043 0.000 0.923 358 G N 1.154 109.881 108.800 -0.122 0.000 2.564 358 G HA2 -0.317 3.644 3.960 0.001 0.000 0.273 358 G HA3 -0.317 3.644 3.960 0.001 0.000 0.273 358 G C 0.791 175.583 174.900 -0.180 0.000 1.242 358 G CA 0.170 45.193 45.100 -0.127 0.000 0.951 358 G HN 0.488 nan 8.290 nan 0.000 0.564 359 L N 1.675 122.850 121.223 -0.079 0.000 2.376 359 L HA 0.289 4.629 4.340 0.001 0.000 0.219 359 L C 2.510 179.544 176.870 0.273 0.000 1.133 359 L CA 1.435 56.287 54.840 0.021 0.000 0.816 359 L CB -0.498 41.609 42.059 0.080 0.000 0.933 359 L HN 2.064 nan 8.230 nan 0.000 0.449 360 G N -0.588 108.304 108.800 0.154 0.000 2.159 360 G HA2 -0.066 3.895 3.960 0.001 0.000 0.227 360 G HA3 -0.066 3.895 3.960 0.001 0.000 0.227 360 G C 0.103 175.070 174.900 0.112 0.000 0.986 360 G CA -0.084 45.113 45.100 0.162 0.000 0.651 360 G HN 0.685 nan 8.290 nan 0.000 0.523 361 A N -0.889 121.984 122.820 0.088 0.000 2.590 361 A HA 0.784 5.105 4.320 0.001 0.000 0.296 361 A C -0.480 177.109 177.584 0.007 0.000 1.050 361 A CA -0.407 51.658 52.037 0.046 0.000 0.697 361 A CB 0.908 19.943 19.000 0.058 0.000 1.277 361 A HN 0.645 nan 8.150 nan 0.000 0.411 362 R N 0.625 121.098 120.500 -0.044 0.000 2.668 362 R HA 0.752 5.093 4.340 0.001 0.000 0.279 362 R C 0.153 176.255 176.300 -0.330 0.000 0.976 362 R CA -0.351 55.664 56.100 -0.143 0.000 0.978 362 R CB 2.000 32.266 30.300 -0.057 0.000 1.133 362 R HN 1.036 nan 8.270 nan 0.000 0.484 363 A N 1.262 123.637 122.820 -0.742 0.000 2.388 363 A HA 0.045 4.366 4.320 0.001 0.000 0.257 363 A C -0.278 176.974 177.584 -0.553 0.000 1.095 363 A CA -0.318 51.279 52.037 -0.734 0.000 0.791 363 A CB 0.291 18.606 19.000 -1.142 0.000 1.029 363 A HN 0.673 nan 8.150 nan 0.000 0.489 364 D N 3.098 123.296 120.400 -0.337 0.000 2.344 364 D HA 0.209 4.849 4.640 0.001 0.000 0.253 364 D C -1.600 174.558 176.300 -0.236 0.000 1.255 364 D CA -1.648 52.222 54.000 -0.216 0.000 0.894 364 D CB 1.056 41.782 40.800 -0.124 0.000 1.067 364 D HN 0.139 nan 8.370 nan 0.000 0.492 365 P HA -0.160 nan 4.420 nan 0.000 0.217 365 P C 0.789 178.025 177.300 -0.106 0.000 1.148 365 P CA 1.220 64.224 63.100 -0.160 0.000 0.834 365 P CB 0.355 32.047 31.700 -0.014 0.000 0.783 366 E N -0.512 119.648 120.200 -0.066 0.000 2.107 366 E HA -0.118 4.232 4.350 0.001 0.000 0.191 366 E C 1.854 178.442 176.600 -0.020 0.000 0.982 366 E CA 0.839 57.219 56.400 -0.033 0.000 0.809 366 E CB -0.253 29.422 29.700 -0.040 0.000 0.756 366 E HN 0.337 nan 8.360 nan 0.000 0.459 367 K N 0.641 121.026 120.400 -0.025 0.000 2.148 367 K HA -0.065 4.256 4.320 0.001 0.000 0.204 367 K C 2.183 178.845 176.600 0.104 0.000 1.050 367 K CA 0.698 57.039 56.287 0.090 0.000 0.942 367 K CB -0.014 32.544 32.500 0.097 0.000 0.724 367 K HN 0.109 nan 8.250 nan 0.000 0.446 368 L N 0.730 121.887 121.223 -0.110 0.000 1.994 368 L HA -0.192 4.149 4.340 0.001 0.000 0.208 368 L C 2.277 179.138 176.870 -0.015 0.000 1.071 368 L CA 1.253 55.944 54.840 -0.248 0.000 0.745 368 L CB -0.396 41.098 42.059 -0.941 0.000 0.892 368 L HN 0.090 nan 8.230 nan 0.000 0.431 369 E N -0.607 119.618 120.200 0.042 0.000 2.110 369 E HA -0.254 4.097 4.350 0.001 0.000 0.193 369 E C 2.046 178.707 176.600 0.102 0.000 0.988 369 E CA 1.183 57.683 56.400 0.166 0.000 0.804 369 E CB -0.222 29.569 29.700 0.152 0.000 0.745 369 E HN 0.407 nan 8.360 nan 0.000 0.458 370 H N -1.351 117.671 119.070 -0.080 0.000 2.353 370 H HA -0.121 4.435 4.556 0.001 0.000 0.300 370 H C 0.937 176.074 175.328 -0.319 0.000 1.090 370 H CA 1.652 57.552 56.048 -0.247 0.000 1.327 370 H CB -0.117 29.394 29.762 -0.418 0.000 1.383 370 H HN 0.225 nan 8.280 nan 0.000 0.508 371 Y N -0.196 120.023 120.300 -0.136 0.000 2.457 371 Y HA 0.452 5.003 4.550 0.001 0.000 0.263 371 Y C 1.207 177.071 175.900 -0.059 0.000 1.164 371 Y CA 0.196 58.188 58.100 -0.180 0.000 1.274 371 Y CB -0.192 38.207 38.460 -0.101 0.000 1.097 371 Y HN 0.253 nan 8.280 nan 0.000 0.523 372 A N 0.747 123.649 122.820 0.136 0.000 2.520 372 A HA 0.308 4.629 4.320 0.001 0.000 0.245 372 A C 1.290 178.902 177.584 0.048 0.000 1.072 372 A CA 0.432 52.573 52.037 0.174 0.000 0.761 372 A CB 0.139 19.322 19.000 0.305 0.000 1.004 372 A HN 0.333 nan 8.150 nan 0.000 0.499 373 V N 0.071 119.968 119.914 -0.028 0.000 3.661 373 V HA 0.450 4.571 4.120 0.001 0.000 0.271 373 V C 0.590 176.589 176.094 -0.158 0.000 1.315 373 V CA 0.740 62.949 62.300 -0.151 0.000 1.072 373 V CB -0.869 30.757 31.823 -0.328 0.000 0.830 373 V HN 0.896 nan 8.190 nan 0.000 0.443 374 R N 1.055 121.506 120.500 -0.083 0.000 2.664 374 R HA 0.614 4.955 4.340 0.001 0.000 0.260 374 R C -1.302 175.024 176.300 0.044 0.000 1.062 374 R CA -0.513 55.536 56.100 -0.085 0.000 0.902 374 R CB 1.963 32.108 30.300 -0.259 0.000 1.258 374 R HN 0.589 nan 8.270 nan 0.000 0.465 375 R N 0.000 120.518 120.500 0.031 0.000 2.786 375 R HA 0.000 4.341 4.340 0.001 0.000 0.208 375 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 375 R CB 0.000 30.239 30.300 -0.102 0.000 0.687 375 R HN 0.000 nan 8.270 nan 0.000 0.535