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_A 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 0.000 176.859 176.870 -0.019 0.000 1.165 6 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 6 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 7 E N 1.603 121.793 120.200 -0.017 0.000 2.358 7 E HA -0.037 4.313 4.350 0.001 0.000 0.195 7 E C 0.755 177.345 176.600 -0.016 0.000 1.010 7 E CA 0.314 56.705 56.400 -0.015 0.000 0.856 7 E CB 0.201 29.894 29.700 -0.012 0.000 0.795 7 E HN 0.618 nan 8.360 nan 0.000 0.504 8 Q N 1.013 120.803 119.800 -0.018 0.000 2.421 8 Q HA 0.160 4.500 4.340 0.001 0.000 0.255 8 Q C -0.296 175.691 176.000 -0.022 0.000 1.013 8 Q CA 0.199 55.990 55.803 -0.019 0.000 0.895 8 Q CB 0.741 29.466 28.738 -0.021 0.000 1.271 8 Q HN -0.227 nan 8.270 nan 0.000 0.460 9 K N 1.522 121.909 120.400 -0.022 0.000 2.087 9 K HA 0.422 4.743 4.320 0.001 0.000 0.255 9 K C -0.393 176.189 176.600 -0.030 0.000 0.988 9 K CA -0.657 55.615 56.287 -0.024 0.000 0.915 9 K CB 0.986 33.473 32.500 -0.022 0.000 1.043 9 K HN 0.508 nan 8.250 nan 0.000 0.457 10 I N 3.408 123.958 120.570 -0.033 0.000 2.352 10 I HA 0.074 4.244 4.170 0.001 0.000 0.290 10 I C 1.258 177.352 176.117 -0.039 0.000 1.036 10 I CA -0.008 61.269 61.300 -0.040 0.000 1.336 10 I CB 0.569 38.544 38.000 -0.042 0.000 1.407 10 I HN 0.646 nan 8.210 nan 0.000 0.497 11 I N 3.031 123.576 120.570 -0.042 0.000 4.070 11 I HA 0.594 4.765 4.170 0.001 0.000 0.328 11 I C 0.603 176.692 176.117 -0.046 0.000 1.298 11 I CA -0.027 61.249 61.300 -0.040 0.000 1.173 11 I CB 0.441 38.421 38.000 -0.033 0.000 1.051 11 I HN 0.488 nan 8.210 nan 0.000 0.409 12 A N 1.817 124.603 122.820 -0.055 0.000 2.594 12 A HA 0.770 5.091 4.320 0.001 0.000 0.295 12 A C -1.111 176.425 177.584 -0.080 0.000 1.071 12 A CA -0.522 51.475 52.037 -0.065 0.000 0.685 12 A CB 1.810 20.774 19.000 -0.059 0.000 1.285 12 A HN 0.310 nan 8.150 nan 0.000 0.405 13 M N 2.413 121.955 119.600 -0.097 0.000 2.151 13 M HA 0.458 4.939 4.480 0.001 0.000 0.290 13 M C -2.124 174.075 176.300 -0.169 0.000 0.965 13 M CA -0.352 54.879 55.300 -0.116 0.000 0.930 13 M CB 1.474 34.008 32.600 -0.111 0.000 1.560 13 M HN 0.683 nan 8.290 nan 0.000 0.438 14 D N 5.895 126.170 120.400 -0.207 0.000 2.362 14 D HA 0.643 5.283 4.640 0.001 0.000 0.247 14 D C -1.093 174.895 176.300 -0.520 0.000 1.050 14 D CA -0.183 53.564 54.000 -0.422 0.000 0.839 14 D CB 2.596 43.096 40.800 -0.499 0.000 1.283 14 D HN 0.612 nan 8.370 nan 0.000 0.477 15 L N 0.794 121.633 121.223 -0.639 0.000 2.370 15 L HA 0.572 4.913 4.340 0.001 0.000 0.266 15 L C -0.866 175.807 176.870 -0.329 0.000 1.002 15 L CA -0.866 53.762 54.840 -0.354 0.000 0.818 15 L CB 2.641 44.476 42.059 -0.374 0.000 1.325 15 L HN 0.208 nan 8.230 nan 0.000 0.418 16 W N 1.328 122.773 121.300 0.240 0.000 2.968 16 W HA 0.278 4.939 4.660 0.001 0.000 0.337 16 W C -0.736 175.985 176.519 0.337 0.000 1.060 16 W CA -0.634 56.876 57.345 0.274 0.000 1.240 16 W CB 1.665 31.237 29.460 0.187 0.000 1.370 16 W HN 0.596 nan 8.180 nan 0.000 0.459 17 H N 3.970 123.277 119.070 0.395 0.000 2.640 17 H HA 0.499 5.055 4.556 0.001 0.000 0.297 17 H C -0.683 174.754 175.328 0.183 0.000 1.073 17 H CA -0.176 56.017 56.048 0.241 0.000 1.305 17 H CB 0.663 30.449 29.762 0.039 0.000 1.404 17 H HN 0.293 nan 8.280 nan 0.000 0.459 18 L N 3.939 125.418 121.223 0.425 0.000 2.352 18 L HA 0.626 4.967 4.340 0.001 0.000 0.269 18 L C -0.190 176.773 176.870 0.154 0.000 1.034 18 L CA -1.105 53.869 54.840 0.224 0.000 0.806 18 L CB 1.753 43.912 42.059 0.167 0.000 1.244 18 L HN 0.665 nan 8.230 nan 0.000 0.447 19 A N 3.037 125.889 122.820 0.053 0.000 2.466 19 A HA 0.661 4.981 4.320 0.001 0.000 0.291 19 A C -0.872 176.663 177.584 -0.081 0.000 1.234 19 A CA -0.386 51.650 52.037 -0.003 0.000 0.752 19 A CB 0.439 19.418 19.000 -0.036 0.000 1.153 19 A HN 0.594 nan 8.150 nan 0.000 0.458 20 L N 3.451 124.578 121.223 -0.159 0.000 2.264 20 L HA 0.395 4.736 4.340 0.001 0.000 0.289 20 L C -2.314 174.393 176.870 -0.271 0.000 1.044 20 L CA -1.994 52.628 54.840 -0.363 0.000 0.807 20 L CB 1.635 43.496 42.059 -0.330 0.000 1.192 20 L HN 0.400 nan 8.230 nan 0.000 0.425 21 P HA 0.113 nan 4.420 nan 0.000 0.268 21 P C -0.648 176.504 177.300 -0.247 0.000 1.205 21 P CA -0.179 62.810 63.100 -0.185 0.000 0.771 21 P CB 1.056 32.702 31.700 -0.090 0.000 0.858 38 E N 4.981 125.252 120.200 0.118 0.000 2.166 38 E HA 0.795 5.145 4.350 0.001 0.000 0.275 38 E C -0.227 176.466 176.600 0.155 0.000 0.941 38 E CA -0.423 56.072 56.400 0.157 0.000 0.784 38 E CB 1.741 31.571 29.700 0.218 0.000 1.115 38 E HN 0.735 nan 8.360 nan 0.000 0.399 39 I N -1.761 118.904 120.570 0.159 0.000 3.174 39 I HA 0.658 4.829 4.170 0.001 0.000 0.313 39 I C -1.076 175.132 176.117 0.152 0.000 1.155 39 I CA -1.311 60.062 61.300 0.122 0.000 0.977 39 I CB 1.901 39.950 38.000 0.082 0.000 1.248 39 I HN 0.143 nan 8.210 nan 0.000 0.453 40 V N 3.305 123.297 119.914 0.130 0.000 2.448 40 V HA 0.473 4.594 4.120 0.001 0.000 0.295 40 V C -0.109 176.107 176.094 0.203 0.000 1.025 40 V CA -0.609 61.806 62.300 0.192 0.000 0.859 40 V CB 1.707 33.617 31.823 0.146 0.000 0.988 40 V HN 0.531 nan 8.190 nan 0.000 0.431 41 V N 5.956 126.054 119.914 0.306 0.000 2.483 41 V HA 0.558 4.679 4.120 0.001 0.000 0.295 41 V C -0.379 175.988 176.094 0.455 0.000 1.035 41 V CA -0.618 61.880 62.300 0.330 0.000 0.896 41 V CB 1.776 33.767 31.823 0.280 0.000 0.986 41 V HN 0.681 nan 8.190 nan 0.000 0.447 42 L N 5.217 126.660 121.223 0.365 0.000 2.365 42 L HA 0.730 5.071 4.340 0.001 0.000 0.273 42 L C -0.474 176.591 176.870 0.324 0.000 1.000 42 L CA -0.251 54.760 54.840 0.284 0.000 0.819 42 L CB 1.548 43.679 42.059 0.121 0.000 1.284 42 L HN 0.721 nan 8.230 nan 0.000 0.418 43 R N 5.558 126.192 120.500 0.223 0.000 2.532 43 R HA 0.642 4.982 4.340 0.001 0.000 0.297 43 R C -2.119 174.107 176.300 -0.124 0.000 0.984 43 R CA -0.633 55.426 56.100 -0.068 0.000 0.884 43 R CB 1.268 31.599 30.300 0.052 0.000 1.182 43 R HN 0.815 nan 8.270 nan 0.000 0.442 44 L N 3.974 125.077 121.223 -0.199 0.000 2.346 44 L HA 0.619 4.960 4.340 0.001 0.000 0.274 44 L C -0.666 176.112 176.870 -0.153 0.000 1.007 44 L CA -1.219 53.540 54.840 -0.136 0.000 0.818 44 L CB 2.279 44.277 42.059 -0.102 0.000 1.284 44 L HN 0.313 nan 8.230 nan 0.000 0.424 45 V N 1.534 121.385 119.914 -0.105 0.000 2.604 45 V HA 0.709 4.830 4.120 0.001 0.000 0.305 45 V C 0.126 176.181 176.094 -0.064 0.000 1.043 45 V CA -0.576 61.672 62.300 -0.087 0.000 0.888 45 V CB 1.718 33.502 31.823 -0.065 0.000 0.995 45 V HN 0.891 nan 8.190 nan 0.000 0.429 46 A N 2.561 125.348 122.820 -0.057 0.000 2.256 46 A HA 0.597 4.917 4.320 0.001 0.000 0.318 46 A C 0.960 178.524 177.584 -0.034 0.000 1.103 46 A CA -0.381 51.630 52.037 -0.044 0.000 0.860 46 A CB 0.492 19.466 19.000 -0.042 0.000 1.182 46 A HN 0.915 nan 8.150 nan 0.000 0.501 47 E N 0.629 120.811 120.200 -0.029 0.000 2.097 47 E HA -0.207 4.144 4.350 0.001 0.000 0.196 47 E C 1.707 178.295 176.600 -0.020 0.000 1.000 47 E CA 1.487 57.874 56.400 -0.023 0.000 0.804 47 E CB -0.188 29.500 29.700 -0.020 0.000 0.740 47 E HN 0.830 nan 8.360 nan 0.000 0.454 48 G N -0.891 107.896 108.800 -0.020 0.000 2.848 48 G HA2 0.078 4.039 3.960 0.001 0.000 0.208 48 G HA3 0.078 4.039 3.960 0.001 0.000 0.208 48 G C 1.043 175.934 174.900 -0.016 0.000 1.152 48 G CA 0.491 45.581 45.100 -0.017 0.000 0.789 48 G HN 0.455 nan 8.290 nan 0.000 0.531 49 G N -1.084 107.704 108.800 -0.020 0.000 2.232 49 G HA2 0.092 4.053 3.960 0.001 0.000 0.226 49 G HA3 0.092 4.053 3.960 0.001 0.000 0.226 49 G C 0.721 175.607 174.900 -0.023 0.000 0.996 49 G CA 0.345 45.435 45.100 -0.017 0.000 0.626 49 G HN 1.362 nan 8.290 nan 0.000 0.509 50 A N 0.245 123.048 122.820 -0.028 0.000 2.466 50 A HA 0.587 4.908 4.320 0.001 0.000 0.238 50 A C 0.425 177.972 177.584 -0.062 0.000 1.074 50 A CA 1.009 53.025 52.037 -0.035 0.000 0.774 50 A CB 0.212 19.192 19.000 -0.035 0.000 1.015 50 A HN 0.595 nan 8.150 nan 0.000 0.498 51 E N -0.627 119.525 120.200 -0.079 0.000 2.320 51 E HA 0.652 5.003 4.350 0.001 0.000 0.264 51 E C -0.198 176.288 176.600 -0.190 0.000 0.923 51 E CA -0.739 55.557 56.400 -0.173 0.000 0.796 51 E CB 2.278 31.831 29.700 -0.245 0.000 1.262 51 E HN 0.828 nan 8.360 nan 0.000 0.428 52 G N 0.916 109.529 108.800 -0.311 0.000 2.740 52 G HA2 0.567 4.528 3.960 0.001 0.000 0.296 52 G HA3 0.567 4.528 3.960 0.001 0.000 0.296 52 G C -1.638 173.070 174.900 -0.320 0.000 1.439 52 G CA -0.436 44.541 45.100 -0.205 0.000 1.066 52 G HN 0.208 nan 8.290 nan 0.000 0.527 53 F N 0.723 120.681 119.950 0.014 0.000 2.492 53 F HA 0.833 5.361 4.527 0.001 0.000 0.327 53 F C 0.761 176.569 175.800 0.013 0.000 1.079 53 F CA -0.376 57.641 58.000 0.029 0.000 0.967 53 F CB 2.935 41.940 39.000 0.010 0.000 1.169 53 F HN 0.698 nan 8.300 nan 0.000 0.472 54 G N 1.174 110.122 108.800 0.248 0.000 2.696 54 G HA2 0.532 4.493 3.960 0.001 0.000 0.295 54 G HA3 0.532 4.493 3.960 0.001 0.000 0.295 54 G C -2.211 172.763 174.900 0.124 0.000 1.398 54 G CA -0.625 44.554 45.100 0.131 0.000 0.920 54 G HN 0.558 nan 8.290 nan 0.000 0.492 55 E N 0.115 120.353 120.200 0.062 0.000 2.266 55 E HA 0.665 5.016 4.350 0.001 0.000 0.268 55 E C -0.746 175.879 176.600 0.043 0.000 0.879 55 E CA -1.011 55.417 56.400 0.047 0.000 0.762 55 E CB 2.056 31.745 29.700 -0.018 0.000 1.199 55 E HN 0.715 nan 8.360 nan 0.000 0.422 56 A N 2.627 125.484 122.820 0.062 0.000 2.304 56 A HA 0.509 4.830 4.320 0.001 0.000 0.314 56 A C -0.870 176.759 177.584 0.074 0.000 1.187 56 A CA -0.668 51.409 52.037 0.067 0.000 0.810 56 A CB 1.368 20.412 19.000 0.074 0.000 1.183 56 A HN 0.443 nan 8.150 nan 0.000 0.487 57 S N 4.334 120.083 115.700 0.082 0.000 2.150 57 S HA 0.401 4.872 4.470 0.001 0.000 0.171 57 S C -2.838 171.867 174.600 0.176 0.000 1.620 57 S CA -0.916 57.354 58.200 0.117 0.000 1.190 57 S CB 0.318 63.573 63.200 0.092 0.000 1.102 57 S HN 0.575 nan 8.310 nan 0.000 0.464 58 P HA 0.089 nan 4.420 nan 0.000 0.271 58 P C -0.728 176.758 177.300 0.310 0.000 1.216 58 P CA -0.282 62.938 63.100 0.201 0.000 0.776 58 P CB 0.495 32.262 31.700 0.111 0.000 0.881 59 W N 4.200 125.560 121.300 0.099 0.000 2.391 59 W HA 0.388 5.048 4.660 0.001 0.000 0.312 59 W C 0.600 177.134 176.519 0.025 0.000 1.003 59 W CA -0.722 56.666 57.345 0.072 0.000 1.375 59 W CB 1.441 30.973 29.460 0.120 0.000 1.253 59 W HN 0.553 nan 8.180 nan 0.000 0.416 60 A N 3.240 125.853 122.820 -0.345 0.000 1.909 60 A HA -0.324 3.996 4.320 0.001 0.000 0.221 60 A C 1.798 179.244 177.584 -0.230 0.000 1.223 60 A CA 3.312 55.179 52.037 -0.282 0.000 0.658 60 A CB -1.025 17.764 19.000 -0.352 0.000 0.831 60 A HN 0.991 nan 8.150 nan 0.000 0.462 61 V N -5.174 114.475 119.914 -0.442 0.000 3.461 61 V HA 0.107 4.228 4.120 0.001 0.000 0.267 61 V C 1.742 177.950 176.094 0.191 0.000 1.186 61 V CA 1.437 63.606 62.300 -0.218 0.000 1.154 61 V CB -0.793 30.807 31.823 -0.373 0.000 0.802 61 V HN 0.347 nan 8.190 nan 0.000 0.474 62 F N 1.705 121.826 119.950 0.286 0.000 2.495 62 F HA 0.230 4.758 4.527 0.001 0.000 0.271 62 F C 2.676 178.666 175.800 0.316 0.000 0.889 62 F CA 1.270 59.480 58.000 0.351 0.000 1.129 62 F CB -1.213 38.074 39.000 0.478 0.000 1.169 62 F HN 0.214 nan 8.300 nan 0.000 0.781 63 T N -2.000 112.884 114.554 0.550 0.000 3.009 63 T HA 0.537 4.888 4.350 0.001 0.000 0.258 63 T C 1.001 175.860 174.700 0.266 0.000 1.063 63 T CA 0.760 63.121 62.100 0.434 0.000 1.139 63 T CB 0.011 69.094 68.868 0.358 0.000 0.890 63 T HN 0.545 nan 8.240 nan 0.000 0.471 64 G N 0.653 109.568 108.800 0.192 0.000 2.369 64 G HA2 0.364 4.325 3.960 0.001 0.000 0.307 64 G HA3 0.364 4.325 3.960 0.001 0.000 0.307 64 G C -0.575 174.360 174.900 0.059 0.000 1.327 64 G CA -0.448 44.708 45.100 0.093 0.000 0.963 64 G HN 0.745 nan 8.290 nan 0.000 0.590 65 T N -1.080 113.488 114.554 0.023 0.000 2.918 65 T HA 0.725 5.075 4.350 0.001 0.000 0.283 65 T C -1.064 173.634 174.700 -0.003 0.000 1.001 65 T CA -0.819 61.277 62.100 -0.005 0.000 1.041 65 T CB 2.458 71.316 68.868 -0.017 0.000 1.028 65 T HN 0.378 nan 8.240 nan 0.000 0.511 66 P HA -0.014 nan 4.420 nan 0.000 0.221 66 P C 0.857 178.068 177.300 -0.149 0.000 1.150 66 P CA 0.911 63.919 63.100 -0.154 0.000 0.800 66 P CB 0.220 31.718 31.700 -0.337 0.000 0.787 67 E N 0.576 120.733 120.200 -0.071 0.000 2.106 67 E HA -0.067 4.284 4.350 0.001 0.000 0.192 67 E C 2.314 178.968 176.600 0.090 0.000 0.984 67 E CA 1.440 57.850 56.400 0.018 0.000 0.806 67 E CB -1.027 28.693 29.700 0.033 0.000 0.750 67 E HN 0.191 nan 8.360 nan 0.000 0.458 68 A N 0.236 123.094 122.820 0.064 0.000 1.898 68 A HA -0.146 4.175 4.320 0.001 0.000 0.216 68 A C 2.329 179.974 177.584 0.101 0.000 1.181 68 A CA 1.688 53.774 52.037 0.081 0.000 0.620 68 A CB -0.565 18.471 19.000 0.059 0.000 0.819 68 A HN 0.177 nan 8.150 nan 0.000 0.442 69 S N -1.999 113.755 115.700 0.090 0.000 2.383 69 S HA -0.102 4.368 4.470 0.001 0.000 0.227 69 S C 1.770 176.431 174.600 0.100 0.000 1.026 69 S CA 1.209 59.462 58.200 0.089 0.000 0.981 69 S CB -0.487 62.758 63.200 0.075 0.000 0.818 69 S HN 0.667 nan 8.310 nan 0.000 0.472 70 Y N 2.293 122.594 120.300 0.001 0.000 2.145 70 Y HA -0.173 4.377 4.550 0.001 0.000 0.286 70 Y C 2.415 178.347 175.900 0.053 0.000 1.145 70 Y CA 1.333 59.441 58.100 0.015 0.000 1.148 70 Y CB -0.668 37.789 38.460 -0.004 0.000 0.981 70 Y HN 0.232 nan 8.280 nan 0.000 0.507 71 A N 0.502 123.494 122.820 0.288 0.000 1.902 71 A HA -0.161 4.160 4.320 0.001 0.000 0.217 71 A C 2.412 180.148 177.584 0.253 0.000 1.181 71 A CA 1.924 54.117 52.037 0.261 0.000 0.623 71 A CB -1.575 17.598 19.000 0.288 0.000 0.818 71 A HN 0.632 nan 8.150 nan 0.000 0.443 72 A N -0.297 122.648 122.820 0.208 0.000 1.892 72 A HA -0.132 4.188 4.320 0.001 0.000 0.218 72 A C 2.222 179.894 177.584 0.146 0.000 1.188 72 A CA 1.773 53.933 52.037 0.206 0.000 0.631 72 A CB -0.638 18.418 19.000 0.093 0.000 0.822 72 A HN 0.486 nan 8.150 nan 0.000 0.447 73 L N -1.229 120.006 121.223 0.020 0.000 2.023 73 L HA -0.124 4.217 4.340 0.001 0.000 0.205 73 L C 2.452 179.250 176.870 -0.120 0.000 1.073 73 L CA 1.576 56.383 54.840 -0.056 0.000 0.745 73 L CB -0.548 41.445 42.059 -0.111 0.000 0.900 73 L HN 0.385 nan 8.230 nan 0.000 0.435 74 D N -0.225 120.041 120.400 -0.224 0.000 2.123 74 D HA -0.226 4.414 4.640 0.001 0.000 0.196 74 D C 2.322 178.523 176.300 -0.164 0.000 0.992 74 D CA 1.412 55.263 54.000 -0.248 0.000 0.833 74 D CB 0.206 40.795 40.800 -0.352 0.000 0.954 74 D HN 0.065 nan 8.370 nan 0.000 0.455 75 R N -2.085 118.319 120.500 -0.161 0.000 2.191 75 R HA 0.038 4.379 4.340 0.001 0.000 0.196 75 R C 1.670 177.689 176.300 -0.468 0.000 0.991 75 R CA 0.217 56.107 56.100 -0.349 0.000 1.075 75 R CB 0.038 30.020 30.300 -0.530 0.000 1.040 75 R HN 0.206 nan 8.270 nan 0.000 0.526 76 Y N -0.024 120.260 120.300 -0.027 0.000 2.436 76 Y HA 0.154 4.705 4.550 0.001 0.000 0.288 76 Y C 1.810 177.694 175.900 -0.026 0.000 1.112 76 Y CA 0.473 58.561 58.100 -0.020 0.000 1.220 76 Y CB 0.288 38.742 38.460 -0.009 0.000 1.073 76 Y HN -0.049 nan 8.280 nan 0.000 0.552 77 L N -0.595 120.684 121.223 0.094 0.000 2.416 77 L HA 0.084 4.425 4.340 0.001 0.000 0.216 77 L C 2.446 179.310 176.870 -0.010 0.000 1.098 77 L CA 0.331 55.194 54.840 0.039 0.000 0.840 77 L CB -0.243 41.835 42.059 0.032 0.000 0.981 77 L HN 0.083 nan 8.230 nan 0.000 0.462 78 R N 1.260 121.735 120.500 -0.042 0.000 2.096 78 R HA -0.184 4.156 4.340 0.001 0.000 0.240 78 R C -0.506 175.762 176.300 -0.053 0.000 1.139 78 R CA 1.958 58.020 56.100 -0.065 0.000 0.952 78 R CB -1.017 29.226 30.300 -0.096 0.000 0.854 78 R HN 0.213 nan 8.270 nan 0.000 0.436 79 P HA -0.112 nan 4.420 nan 0.000 0.218 79 P C 0.870 178.155 177.300 -0.025 0.000 1.149 79 P CA 1.103 64.179 63.100 -0.040 0.000 0.817 79 P CB -0.069 31.606 31.700 -0.042 0.000 0.785 80 L N -4.842 116.373 121.223 -0.014 0.000 2.592 80 L HA 0.179 4.519 4.340 0.001 0.000 0.227 80 L C 1.401 178.263 176.870 -0.013 0.000 1.127 80 L CA 0.956 55.791 54.840 -0.008 0.000 0.884 80 L CB -0.945 41.116 42.059 0.004 0.000 1.065 80 L HN -0.235 nan 8.230 nan 0.000 0.457 81 V N -0.955 118.947 119.914 -0.021 0.000 2.806 81 V HA 0.234 4.354 4.120 0.001 0.000 0.239 81 V C 1.321 177.396 176.094 -0.031 0.000 1.113 81 V CA -0.120 62.165 62.300 -0.025 0.000 1.137 81 V CB 0.181 31.985 31.823 -0.030 0.000 0.865 81 V HN 0.141 nan 8.190 nan 0.000 0.482 82 I N 2.014 122.562 120.570 -0.037 0.000 2.668 82 I HA 0.270 4.441 4.170 0.001 0.000 0.285 82 I C 1.534 177.632 176.117 -0.032 0.000 1.168 82 I CA 1.694 62.971 61.300 -0.039 0.000 1.424 82 I CB -0.414 37.559 38.000 -0.045 0.000 1.377 82 I HN 0.542 nan 8.210 nan 0.000 0.560 83 G N 5.962 114.744 108.800 -0.030 0.000 2.195 83 G HA2 -0.207 3.754 3.960 0.001 0.000 0.246 83 G HA3 -0.207 3.754 3.960 0.001 0.000 0.246 83 G C 0.545 175.431 174.900 -0.022 0.000 0.984 83 G CA -0.429 44.656 45.100 -0.025 0.000 0.633 83 G HN 0.491 nan 8.290 nan 0.000 0.525 84 R N 0.139 120.626 120.500 -0.023 0.000 2.528 84 R HA 0.588 4.929 4.340 0.001 0.000 0.271 84 R C 0.537 176.825 176.300 -0.020 0.000 1.056 84 R CA -0.725 55.363 56.100 -0.019 0.000 1.117 84 R CB 0.358 30.647 30.300 -0.018 0.000 1.085 84 R HN 0.249 nan 8.270 nan 0.000 0.530 85 R N 0.129 120.619 120.500 -0.018 0.000 2.438 85 R HA 0.071 4.412 4.340 0.001 0.000 0.287 85 R C 1.477 177.765 176.300 -0.020 0.000 1.077 85 R CA -0.119 55.970 56.100 -0.018 0.000 1.034 85 R CB 0.414 30.705 30.300 -0.015 0.000 0.993 85 R HN 0.350 nan 8.270 nan 0.000 0.459 86 V N 2.464 122.364 119.914 -0.024 0.000 2.380 86 V HA -0.226 3.895 4.120 0.001 0.000 0.251 86 V C 2.038 178.119 176.094 -0.023 0.000 1.063 86 V CA 2.454 64.738 62.300 -0.027 0.000 1.055 86 V CB -0.688 31.116 31.823 -0.031 0.000 0.657 86 V HN 1.080 nan 8.190 nan 0.000 0.455 87 G N -0.795 107.994 108.800 -0.020 0.000 2.679 87 G HA2 -0.141 3.820 3.960 0.001 0.000 0.212 87 G HA3 -0.141 3.820 3.960 0.001 0.000 0.212 87 G C 0.787 175.680 174.900 -0.012 0.000 1.137 87 G CA 0.435 45.525 45.100 -0.016 0.000 0.787 87 G HN 0.509 nan 8.290 nan 0.000 0.534 88 D N -0.166 120.227 120.400 -0.012 0.000 2.370 88 D HA 0.085 4.726 4.640 0.001 0.000 0.230 88 D C 2.006 178.302 176.300 -0.007 0.000 1.143 88 D CA -0.237 53.758 54.000 -0.008 0.000 0.834 88 D CB 0.145 40.940 40.800 -0.008 0.000 0.944 88 D HN 0.287 nan 8.370 nan 0.000 0.504 89 R N 0.451 120.946 120.500 -0.008 0.000 2.113 89 R HA -0.188 4.152 4.340 0.001 0.000 0.244 89 R C 1.594 177.894 176.300 0.000 0.000 1.142 89 R CA 1.456 57.552 56.100 -0.006 0.000 0.953 89 R CB -0.225 30.071 30.300 -0.007 0.000 0.860 89 R HN 0.028 nan 8.270 nan 0.000 0.438 90 V N 0.842 120.758 119.914 0.002 0.000 2.287 90 V HA -0.279 3.842 4.120 0.001 0.000 0.248 90 V C 2.536 178.633 176.094 0.006 0.000 1.053 90 V CA 2.060 64.364 62.300 0.007 0.000 1.027 90 V CB -0.956 30.872 31.823 0.008 0.000 0.646 90 V HN 0.601 nan 8.190 nan 0.000 0.447 91 A N -0.143 122.679 122.820 0.003 0.000 1.898 91 A HA -0.140 4.181 4.320 0.001 0.000 0.216 91 A C 2.196 179.781 177.584 0.002 0.000 1.181 91 A CA 1.840 53.878 52.037 0.002 0.000 0.620 91 A CB -0.543 18.457 19.000 0.000 0.000 0.819 91 A HN 0.504 nan 8.150 nan 0.000 0.442 92 I N -0.703 119.867 120.570 0.001 0.000 2.163 92 I HA -0.295 3.876 4.170 0.001 0.000 0.243 92 I C 2.567 178.687 176.117 0.005 0.000 1.085 92 I CA 1.312 62.613 61.300 0.001 0.000 1.347 92 I CB -0.326 37.672 38.000 -0.004 0.000 1.044 92 I HN 0.261 nan 8.210 nan 0.000 0.408 93 M N -0.191 119.414 119.600 0.007 0.000 2.229 93 M HA -0.178 4.303 4.480 0.001 0.000 0.264 93 M C 1.927 178.235 176.300 0.013 0.000 1.063 93 M CA 1.510 56.817 55.300 0.013 0.000 1.114 93 M CB -1.321 31.288 32.600 0.016 0.000 1.387 93 M HN 0.221 nan 8.290 nan 0.000 0.420 94 D N 0.533 120.939 120.400 0.011 0.000 2.097 94 D HA -0.164 4.477 4.640 0.001 0.000 0.195 94 D C 1.763 178.067 176.300 0.007 0.000 0.989 94 D CA 1.552 55.558 54.000 0.010 0.000 0.827 94 D CB 0.105 40.910 40.800 0.008 0.000 0.966 94 D HN 0.436 nan 8.370 nan 0.000 0.456 95 E N -0.145 120.059 120.200 0.006 0.000 2.072 95 E HA -0.077 4.274 4.350 0.001 0.000 0.191 95 E C 2.168 178.773 176.600 0.009 0.000 0.985 95 E CA 0.902 57.306 56.400 0.006 0.000 0.801 95 E CB -0.171 29.532 29.700 0.006 0.000 0.750 95 E HN 0.351 nan 8.360 nan 0.000 0.452 96 A N 1.601 124.428 122.820 0.011 0.000 1.908 96 A HA -0.163 4.157 4.320 0.001 0.000 0.218 96 A C 2.423 180.014 177.584 0.012 0.000 1.181 96 A CA 1.720 53.767 52.037 0.016 0.000 0.627 96 A CB -0.743 18.268 19.000 0.018 0.000 0.818 96 A HN 0.298 nan 8.150 nan 0.000 0.445 97 A N -0.299 122.526 122.820 0.009 0.000 1.940 97 A HA -0.195 4.126 4.320 0.001 0.000 0.219 97 A C 2.240 179.815 177.584 -0.016 0.000 1.176 97 A CA 1.665 53.703 52.037 0.003 0.000 0.631 97 A CB -0.404 18.602 19.000 0.009 0.000 0.814 97 A HN 0.580 nan 8.150 nan 0.000 0.446 98 R N -1.086 119.406 120.500 -0.014 0.000 2.210 98 R HA 0.211 4.552 4.340 0.001 0.000 0.203 98 R C 2.240 178.526 176.300 -0.024 0.000 1.010 98 R CA 0.686 56.771 56.100 -0.024 0.000 1.008 98 R CB -0.208 30.083 30.300 -0.016 0.000 0.923 98 R HN 0.471 nan 8.270 nan 0.000 0.469 99 A N 0.954 123.771 122.820 -0.006 0.000 2.015 99 A HA 0.006 4.326 4.320 0.001 0.000 0.219 99 A C 0.926 178.504 177.584 -0.010 0.000 1.163 99 A CA 0.793 52.838 52.037 0.014 0.000 0.646 99 A CB 0.336 19.362 19.000 0.043 0.000 0.806 99 A HN 0.116 nan 8.150 nan 0.000 0.448 100 V N -1.317 118.566 119.914 -0.052 0.000 2.891 100 V HA 0.611 4.732 4.120 0.001 0.000 0.304 100 V C -0.360 175.651 176.094 -0.139 0.000 1.171 100 V CA -0.601 61.618 62.300 -0.134 0.000 0.943 100 V CB 1.513 33.261 31.823 -0.124 0.000 1.037 100 V HN 0.673 nan 8.190 nan 0.000 0.427 101 A N 4.641 127.343 122.820 -0.198 0.000 2.425 101 A HA 0.663 4.984 4.320 0.001 0.000 0.249 101 A C 0.441 177.883 177.584 -0.236 0.000 1.084 101 A CA 1.209 53.054 52.037 -0.319 0.000 0.781 101 A CB -0.420 18.341 19.000 -0.397 0.000 1.019 101 A HN 1.663 nan 8.150 nan 0.000 0.490 102 H N -0.270 118.791 119.070 -0.014 0.000 1.452 102 H HA -0.249 4.307 4.556 0.001 0.000 0.090 102 H C 0.844 176.199 175.328 0.045 0.000 2.537 102 H CA 0.698 56.759 56.048 0.021 0.000 1.901 102 H CB -1.478 28.294 29.762 0.017 0.000 2.257 102 H HN 1.488 nan 8.280 nan 0.000 0.961 103 C N 0.280 119.717 119.300 0.228 0.000 4.235 103 C HA -0.204 4.256 4.460 0.001 0.000 0.301 103 C C 2.180 177.251 174.990 0.136 0.000 1.409 103 C CA 1.225 60.332 59.018 0.148 0.000 2.024 103 C CB -3.007 24.791 27.740 0.096 0.000 1.286 103 C HN 0.970 nan 8.230 nan 0.000 0.746 104 T N -2.243 112.419 114.554 0.180 0.000 2.929 104 T HA -0.150 4.201 4.350 0.001 0.000 0.271 104 T C 1.170 175.941 174.700 0.119 0.000 1.085 104 T CA 1.835 64.032 62.100 0.161 0.000 1.125 104 T CB -0.006 69.007 68.868 0.241 0.000 0.874 104 T HN 0.743 nan 8.240 nan 0.000 0.494 105 E N 2.180 122.454 120.200 0.124 0.000 2.072 105 E HA 0.198 4.549 4.350 0.001 0.000 0.190 105 E C 2.546 179.192 176.600 0.078 0.000 0.982 105 E CA 1.087 57.544 56.400 0.096 0.000 0.803 105 E CB -0.673 29.092 29.700 0.110 0.000 0.755 105 E HN 0.649 nan 8.360 nan 0.000 0.453 106 A N 1.297 124.164 122.820 0.079 0.000 1.930 106 A HA -0.200 4.120 4.320 0.001 0.000 0.217 106 A C 1.903 179.518 177.584 0.052 0.000 1.175 106 A CA 1.528 53.601 52.037 0.061 0.000 0.627 106 A CB -0.301 18.734 19.000 0.058 0.000 0.815 106 A HN 0.070 nan 8.150 nan 0.000 0.443 107 K N -0.199 120.236 120.400 0.058 0.000 2.097 107 K HA -0.004 4.316 4.320 0.001 0.000 0.205 107 K C 2.237 178.863 176.600 0.045 0.000 1.050 107 K CA 1.075 57.392 56.287 0.049 0.000 0.938 107 K CB -0.286 32.247 32.500 0.055 0.000 0.718 107 K HN 0.432 nan 8.250 nan 0.000 0.442 108 A N 1.394 124.244 122.820 0.050 0.000 1.930 108 A HA -0.068 4.252 4.320 0.001 0.000 0.217 108 A C 2.350 179.956 177.584 0.036 0.000 1.175 108 A CA 1.679 53.741 52.037 0.042 0.000 0.627 108 A CB -0.633 18.392 19.000 0.042 0.000 0.815 108 A HN 0.313 nan 8.150 nan 0.000 0.443 109 A N -0.355 122.490 122.820 0.042 0.000 1.902 109 A HA -0.029 4.291 4.320 0.001 0.000 0.217 109 A C 2.115 179.723 177.584 0.039 0.000 1.181 109 A CA 1.730 53.795 52.037 0.046 0.000 0.623 109 A CB -0.619 18.416 19.000 0.058 0.000 0.818 109 A HN 0.703 nan 8.150 nan 0.000 0.443 110 L N 0.269 121.510 121.223 0.030 0.000 2.046 110 L HA -0.148 4.193 4.340 0.001 0.000 0.208 110 L C 1.857 178.734 176.870 0.013 0.000 1.077 110 L CA 2.789 57.639 54.840 0.017 0.000 0.747 110 L CB -0.796 41.271 42.059 0.013 0.000 0.896 110 L HN 0.444 nan 8.230 nan 0.000 0.432 111 D N -1.285 119.126 120.400 0.018 0.000 2.117 111 D HA -0.152 4.489 4.640 0.001 0.000 0.197 111 D C 2.120 178.426 176.300 0.010 0.000 0.987 111 D CA 1.418 55.427 54.000 0.014 0.000 0.829 111 D CB 0.105 40.919 40.800 0.023 0.000 0.961 111 D HN 0.400 nan 8.370 nan 0.000 0.460 112 S N -0.258 115.452 115.700 0.017 0.000 2.368 112 S HA -0.143 4.328 4.470 0.001 0.000 0.225 112 S C 2.097 176.703 174.600 0.010 0.000 1.030 112 S CA 1.138 59.346 58.200 0.014 0.000 0.999 112 S CB -0.464 62.751 63.200 0.024 0.000 0.844 112 S HN 0.450 nan 8.310 nan 0.000 0.459 113 A N 1.420 124.251 122.820 0.018 0.000 1.898 113 A HA 0.023 4.344 4.320 0.001 0.000 0.216 113 A C 2.132 179.700 177.584 -0.027 0.000 1.181 113 A CA 1.089 53.127 52.037 0.002 0.000 0.620 113 A CB -0.735 18.265 19.000 -0.001 0.000 0.819 113 A HN 0.439 nan 8.150 nan 0.000 0.442 114 L N -0.779 120.431 121.223 -0.022 0.000 2.046 114 L HA -0.182 4.159 4.340 0.001 0.000 0.208 114 L C 2.559 179.407 176.870 -0.036 0.000 1.077 114 L CA 1.065 55.887 54.840 -0.030 0.000 0.747 114 L CB -0.466 41.581 42.059 -0.019 0.000 0.896 114 L HN 0.375 nan 8.230 nan 0.000 0.432 115 L N -0.677 120.525 121.223 -0.035 0.000 2.072 115 L HA -0.204 4.137 4.340 0.001 0.000 0.205 115 L C 2.262 179.086 176.870 -0.077 0.000 1.079 115 L CA 1.116 55.924 54.840 -0.053 0.000 0.752 115 L CB -0.458 41.571 42.059 -0.050 0.000 0.906 115 L HN 0.255 nan 8.230 nan 0.000 0.436 116 D N 0.202 120.564 120.400 -0.063 0.000 2.097 116 D HA -0.221 4.419 4.640 0.001 0.000 0.195 116 D C 2.070 178.335 176.300 -0.057 0.000 0.989 116 D CA 1.135 55.100 54.000 -0.058 0.000 0.827 116 D CB 0.028 40.828 40.800 -0.000 0.000 0.966 116 D HN 0.076 nan 8.370 nan 0.000 0.456 117 L N 0.620 121.808 121.223 -0.058 0.000 2.012 117 L HA -0.035 4.305 4.340 0.001 0.000 0.210 117 L C 2.210 179.045 176.870 -0.059 0.000 1.073 117 L CA 2.369 57.170 54.840 -0.064 0.000 0.748 117 L CB -1.157 40.860 42.059 -0.069 0.000 0.891 117 L HN 0.075 nan 8.230 nan 0.000 0.431 118 A N -0.644 122.141 122.820 -0.059 0.000 1.933 118 A HA -0.076 4.245 4.320 0.001 0.000 0.218 118 A C 2.324 179.865 177.584 -0.071 0.000 1.175 118 A CA 1.559 53.561 52.037 -0.058 0.000 0.628 118 A CB -1.559 17.409 19.000 -0.053 0.000 0.814 118 A HN 0.561 nan 8.150 nan 0.000 0.444 119 G N -0.659 108.087 108.800 -0.090 0.000 2.402 119 G HA2 -0.191 3.770 3.960 0.001 0.000 0.216 119 G HA3 -0.191 3.770 3.960 0.001 0.000 0.216 119 G C 1.688 176.535 174.900 -0.088 0.000 1.162 119 G CA 0.668 45.699 45.100 -0.115 0.000 0.777 119 G HN 0.409 nan 8.290 nan 0.000 0.539 120 R N 0.213 120.675 120.500 -0.065 0.000 2.081 120 R HA 0.019 4.360 4.340 0.001 0.000 0.235 120 R C 2.500 178.776 176.300 -0.041 0.000 1.131 120 R CA 0.585 56.659 56.100 -0.043 0.000 0.960 120 R CB -0.813 29.469 30.300 -0.030 0.000 0.856 120 R HN 0.314 nan 8.270 nan 0.000 0.436 121 I N 1.260 121.804 120.570 -0.044 0.000 2.142 121 I HA -0.226 3.945 4.170 0.001 0.000 0.240 121 I C 2.230 178.324 176.117 -0.038 0.000 1.078 121 I CA 1.937 63.215 61.300 -0.037 0.000 1.343 121 I CB -1.334 36.643 38.000 -0.038 0.000 1.046 121 I HN 0.160 nan 8.210 nan 0.000 0.405 122 S N 0.271 115.942 115.700 -0.048 0.000 2.562 122 S HA -0.050 4.421 4.470 0.001 0.000 0.221 122 S C 0.906 175.473 174.600 -0.056 0.000 0.975 122 S CA 0.442 58.613 58.200 -0.049 0.000 0.918 122 S CB -0.668 62.498 63.200 -0.056 0.000 0.772 122 S HN 0.552 nan 8.310 nan 0.000 0.531 123 N N 0.213 118.877 118.700 -0.059 0.000 2.746 123 N HA -0.133 4.608 4.740 0.001 0.000 0.250 123 N C -1.060 174.395 175.510 -0.092 0.000 1.055 123 N CA 0.546 53.560 53.050 -0.061 0.000 0.699 123 N CB -1.821 36.642 38.487 -0.040 0.000 0.919 123 N HN 0.662 nan 8.380 nan 0.000 0.548 124 L N -0.461 120.682 121.223 -0.134 0.000 2.371 124 L HA 0.697 5.037 4.340 0.001 0.000 0.262 124 L C -2.185 174.506 176.870 -0.298 0.000 1.006 124 L CA -2.110 52.599 54.840 -0.219 0.000 0.818 124 L CB 2.263 44.192 42.059 -0.216 0.000 1.354 124 L HN -0.061 nan 8.230 nan 0.000 0.415 125 P HA 0.115 nan 4.420 nan 0.000 0.274 125 P C 0.763 177.699 177.300 -0.607 0.000 1.231 125 P CA -0.436 62.328 63.100 -0.560 0.000 0.790 125 P CB 1.057 32.191 31.700 -0.942 0.000 0.951 126 V N 2.695 122.241 119.914 -0.613 0.000 2.332 126 V HA -0.236 3.885 4.120 0.001 0.000 0.248 126 V C 2.018 178.037 176.094 -0.124 0.000 1.055 126 V CA 1.938 63.978 62.300 -0.434 0.000 1.038 126 V CB -1.423 30.044 31.823 -0.593 0.000 0.651 126 V HN 0.770 nan 8.190 nan 0.000 0.450 127 W N 0.890 122.317 121.300 0.212 0.000 2.341 127 W HA -0.168 4.492 4.660 0.001 0.000 0.283 127 W C 2.153 178.734 176.519 0.104 0.000 1.215 127 W CA 0.996 58.468 57.345 0.211 0.000 1.211 127 W CB -1.101 28.511 29.460 0.253 0.000 1.131 127 W HN 0.296 nan 8.180 nan 0.000 0.552 128 A N 1.517 124.193 122.820 -0.240 0.000 2.067 128 A HA -0.005 4.315 4.320 0.001 0.000 0.219 128 A C 2.133 179.698 177.584 -0.032 0.000 1.158 128 A CA 1.169 53.092 52.037 -0.190 0.000 0.661 128 A CB -0.801 17.843 19.000 -0.593 0.000 0.801 128 A HN 0.400 nan 8.150 nan 0.000 0.452 129 L N -1.069 120.126 121.223 -0.047 0.000 2.592 129 L HA 0.212 4.552 4.340 0.001 0.000 0.227 129 L C 1.043 177.939 176.870 0.042 0.000 1.127 129 L CA 0.072 54.903 54.840 -0.016 0.000 0.884 129 L CB 0.061 42.088 42.059 -0.053 0.000 1.065 129 L HN 0.290 nan 8.230 nan 0.000 0.457 130 L N -0.525 120.761 121.223 0.103 0.000 2.769 130 L HA 0.367 4.708 4.340 0.001 0.000 0.240 130 L C 1.189 178.138 176.870 0.132 0.000 1.163 130 L CA 0.351 55.264 54.840 0.120 0.000 0.962 130 L CB 0.371 42.525 42.059 0.158 0.000 1.258 130 L HN 0.352 nan 8.230 nan 0.000 0.513 131 G N -0.732 108.150 108.800 0.137 0.000 2.184 131 G HA2 0.003 3.964 3.960 0.001 0.000 0.206 131 G HA3 0.003 3.964 3.960 0.001 0.000 0.206 131 G C 0.528 175.534 174.900 0.175 0.000 0.995 131 G CA -0.258 44.919 45.100 0.128 0.000 0.651 131 G HN 0.797 nan 8.290 nan 0.000 0.511 132 G N -0.597 108.382 108.800 0.299 0.000 2.466 132 G HA2 0.456 4.416 3.960 0.001 0.000 0.316 132 G HA3 0.456 4.416 3.960 0.001 0.000 0.316 132 G C -0.384 174.670 174.900 0.257 0.000 1.270 132 G CA 0.363 45.706 45.100 0.403 0.000 0.982 132 G HN 1.725 nan 8.290 nan 0.000 0.506 133 K N -2.136 118.222 120.400 -0.069 0.000 2.395 133 K HA 0.758 5.079 4.320 0.001 0.000 0.247 133 K C 0.833 177.314 176.600 -0.199 0.000 0.973 133 K CA -0.409 55.703 56.287 -0.292 0.000 0.828 133 K CB 1.806 33.771 32.500 -0.893 0.000 1.272 133 K HN 1.552 nan 8.250 nan 0.000 0.439 134 C N -0.865 118.339 119.300 -0.160 0.000 3.559 134 C HA 0.400 4.861 4.460 0.001 0.000 0.314 134 C C 0.010 174.932 174.990 -0.113 0.000 1.419 134 C CA -0.520 58.435 59.018 -0.104 0.000 1.775 134 C CB -0.808 26.902 27.740 -0.051 0.000 2.430 134 C HN 0.947 nan 8.230 nan 0.000 0.686 135 R N 0.075 120.480 120.500 -0.158 0.000 2.668 135 R HA 0.539 4.880 4.340 0.001 0.000 0.272 135 R C -1.158 175.030 176.300 -0.187 0.000 1.019 135 R CA -0.429 55.591 56.100 -0.134 0.000 0.894 135 R CB 0.815 31.065 30.300 -0.084 0.000 1.228 135 R HN -0.109 nan 8.270 nan 0.000 0.460 136 D N 0.823 121.134 120.400 -0.147 0.000 2.366 136 D HA 0.023 4.664 4.640 0.001 0.000 0.205 136 D C 0.202 176.439 176.300 -0.106 0.000 1.022 136 D CA 1.163 55.073 54.000 -0.150 0.000 0.868 136 D CB 0.879 41.611 40.800 -0.112 0.000 0.953 136 D HN 0.726 nan 8.370 nan 0.000 0.514 137 T N -1.901 112.605 114.554 -0.080 0.000 2.864 137 T HA 0.721 5.072 4.350 0.001 0.000 0.299 137 T C -0.651 174.027 174.700 -0.037 0.000 1.166 137 T CA -0.835 61.231 62.100 -0.056 0.000 1.007 137 T CB 2.168 71.010 68.868 -0.043 0.000 1.219 137 T HN -0.124 nan 8.240 nan 0.000 0.506 138 I N 1.361 121.920 120.570 -0.019 0.000 2.512 138 I HA 0.392 4.562 4.170 0.001 0.000 0.287 138 I C -2.789 173.327 176.117 -0.002 0.000 1.069 138 I CA -2.733 58.564 61.300 -0.005 0.000 1.056 138 I CB 2.727 40.739 38.000 0.020 0.000 1.229 138 I HN 0.402 nan 8.210 nan 0.000 0.429 139 P HA 0.054 nan 4.420 nan 0.000 0.264 139 P C -0.852 176.449 177.300 0.002 0.000 1.193 139 P CA -0.077 63.028 63.100 0.008 0.000 0.763 139 P CB 0.524 32.234 31.700 0.017 0.000 0.810 140 L N 3.401 124.635 121.223 0.017 0.000 2.322 140 L HA 0.629 4.970 4.340 0.001 0.000 0.279 140 L C -0.118 176.755 176.870 0.005 0.000 1.036 140 L CA -0.028 54.824 54.840 0.020 0.000 0.807 140 L CB 1.644 43.753 42.059 0.083 0.000 1.226 140 L HN 0.219 nan 8.230 nan 0.000 0.433 141 S N 4.162 119.858 115.700 -0.007 0.000 2.500 141 S HA 0.594 5.065 4.470 0.001 0.000 0.301 141 S C -1.003 173.526 174.600 -0.118 0.000 1.092 141 S CA -0.625 57.533 58.200 -0.070 0.000 1.030 141 S CB 0.972 64.170 63.200 -0.004 0.000 1.031 141 S HN 0.898 nan 8.310 nan 0.000 0.483 142 C N 3.996 123.092 119.300 -0.340 0.000 2.382 142 C HA 0.796 5.256 4.460 0.001 0.000 0.327 142 C C 0.480 175.005 174.990 -0.775 0.000 1.250 142 C CA -0.297 58.322 59.018 -0.665 0.000 1.707 142 C CB 0.668 28.036 27.740 -0.620 0.000 2.272 142 C HN 0.945 nan 8.230 nan 0.000 0.506 143 S N 4.454 119.461 115.700 -1.155 0.000 2.601 143 S HA 0.579 5.049 4.470 0.001 0.000 0.271 143 S C -0.358 173.965 174.600 -0.463 0.000 1.305 143 S CA -0.356 57.464 58.200 -0.634 0.000 1.022 143 S CB 0.631 63.562 63.200 -0.448 0.000 0.940 143 S HN 0.617 nan 8.310 nan 0.000 0.525 144 I N 2.495 122.897 120.570 -0.279 0.000 2.428 144 I HA 0.364 4.534 4.170 0.001 0.000 0.279 144 I C 0.456 176.558 176.117 -0.025 0.000 1.040 144 I CA -0.284 60.925 61.300 -0.152 0.000 1.171 144 I CB 0.309 38.219 38.000 -0.150 0.000 1.312 144 I HN 0.774 nan 8.210 nan 0.000 0.470 145 A N 4.689 127.519 122.820 0.017 0.000 2.635 145 A HA 0.185 4.505 4.320 0.001 0.000 0.279 145 A C 0.601 178.198 177.584 0.022 0.000 1.122 145 A CA -0.277 51.782 52.037 0.036 0.000 0.965 145 A CB 0.084 19.051 19.000 -0.055 0.000 1.221 145 A HN 0.558 nan 8.150 nan 0.000 0.566 146 N N 1.840 120.633 118.700 0.156 0.000 2.475 146 N HA 0.124 4.865 4.740 0.001 0.000 0.267 146 N C -1.563 174.161 175.510 0.356 0.000 1.169 146 N CA -1.339 51.823 53.050 0.186 0.000 0.947 146 N CB 1.465 40.066 38.487 0.190 0.000 1.061 146 N HN 0.099 nan 8.380 nan 0.000 0.466 147 P HA -0.090 nan 4.420 nan 0.000 0.222 147 P C -0.168 177.299 177.300 0.279 0.000 1.147 147 P CA 0.866 64.163 63.100 0.329 0.000 0.790 147 P CB 0.253 32.046 31.700 0.155 0.000 0.780 148 D N -0.491 120.064 120.400 0.259 0.000 2.479 148 D HA 0.027 4.668 4.640 0.001 0.000 0.218 148 D C 0.675 177.176 176.300 0.334 0.000 1.131 148 D CA -0.850 53.293 54.000 0.238 0.000 0.916 148 D CB -0.505 40.380 40.800 0.142 0.000 1.022 148 D HN -0.215 nan 8.370 nan 0.000 0.515 149 F N 2.685 122.794 119.950 0.265 0.000 2.250 149 F HA -0.146 4.382 4.527 0.001 0.000 0.301 149 F C 1.462 177.326 175.800 0.108 0.000 1.077 149 F CA 1.199 59.318 58.000 0.198 0.000 1.348 149 F CB 0.089 39.211 39.000 0.204 0.000 1.040 149 F HN 0.371 nan 8.300 nan 0.000 0.509 150 D N 0.110 120.538 120.400 0.048 0.000 2.178 150 D HA -0.148 4.493 4.640 0.001 0.000 0.201 150 D C 2.394 178.643 176.300 -0.087 0.000 0.980 150 D CA 1.310 55.265 54.000 -0.075 0.000 0.842 150 D CB -0.419 40.391 40.800 0.015 0.000 0.948 150 D HN 0.377 nan 8.370 nan 0.000 0.472 151 A N 1.116 123.931 122.820 -0.007 0.000 1.930 151 A HA -0.170 4.151 4.320 0.001 0.000 0.217 151 A C 1.833 179.391 177.584 -0.044 0.000 1.175 151 A CA 1.415 53.455 52.037 0.005 0.000 0.627 151 A CB -0.182 18.855 19.000 0.061 0.000 0.815 151 A HN 0.011 nan 8.150 nan 0.000 0.443 152 D N -0.195 120.158 120.400 -0.080 0.000 2.224 152 D HA -0.023 4.618 4.640 0.001 0.000 0.205 152 D C 1.833 177.939 176.300 -0.323 0.000 0.965 152 D CA 0.696 54.610 54.000 -0.143 0.000 0.852 152 D CB -0.199 40.602 40.800 0.001 0.000 0.947 152 D HN 0.518 nan 8.370 nan 0.000 0.494 153 I N 1.141 121.441 120.570 -0.450 0.000 2.252 153 I HA -0.235 3.935 4.170 0.001 0.000 0.245 153 I C 2.470 178.500 176.117 -0.145 0.000 1.102 153 I CA 0.853 61.931 61.300 -0.370 0.000 1.385 153 I CB -0.147 37.677 38.000 -0.293 0.000 1.064 153 I HN -0.083 nan 8.210 nan 0.000 0.414 154 A N 0.803 123.565 122.820 -0.098 0.000 1.877 154 A HA -0.224 4.097 4.320 0.001 0.000 0.216 154 A C 2.250 179.815 177.584 -0.032 0.000 1.186 154 A CA 1.569 53.593 52.037 -0.022 0.000 0.620 154 A CB -0.819 18.177 19.000 -0.008 0.000 0.822 154 A HN 0.389 nan 8.150 nan 0.000 0.443 155 L N -0.606 120.570 121.223 -0.078 0.000 2.046 155 L HA -0.099 4.242 4.340 0.001 0.000 0.208 155 L C 2.406 179.177 176.870 -0.165 0.000 1.077 155 L CA 2.099 56.882 54.840 -0.095 0.000 0.747 155 L CB -0.514 41.479 42.059 -0.110 0.000 0.896 155 L HN 0.435 nan 8.230 nan 0.000 0.432 156 M N -1.023 118.417 119.600 -0.267 0.000 2.213 156 M HA -0.153 4.327 4.480 0.001 0.000 0.263 156 M C 2.050 178.334 176.300 -0.026 0.000 1.062 156 M CA 1.283 56.387 55.300 -0.327 0.000 1.105 156 M CB -0.345 31.693 32.600 -0.936 0.000 1.385 156 M HN 0.280 nan 8.290 nan 0.000 0.417 157 E N 0.090 120.331 120.200 0.069 0.000 2.047 157 E HA -0.204 4.147 4.350 0.001 0.000 0.191 157 E C 1.964 178.644 176.600 0.133 0.000 0.987 157 E CA 1.115 57.649 56.400 0.223 0.000 0.799 157 E CB -0.403 29.400 29.700 0.173 0.000 0.752 157 E HN 0.510 nan 8.360 nan 0.000 0.449 158 R N 0.884 121.430 120.500 0.078 0.000 2.081 158 R HA -0.094 4.247 4.340 0.001 0.000 0.235 158 R C 2.596 178.948 176.300 0.086 0.000 1.131 158 R CA 0.879 57.032 56.100 0.089 0.000 0.960 158 R CB -0.254 30.104 30.300 0.098 0.000 0.856 158 R HN 0.112 nan 8.270 nan 0.000 0.436 159 L N 0.250 121.473 121.223 -0.001 0.000 2.012 159 L HA -0.190 4.151 4.340 0.001 0.000 0.210 159 L C 2.929 179.916 176.870 0.195 0.000 1.073 159 L CA 1.768 56.593 54.840 -0.025 0.000 0.748 159 L CB -0.513 41.433 42.059 -0.188 0.000 0.891 159 L HN 0.280 nan 8.230 nan 0.000 0.431 160 R N 0.212 120.882 120.500 0.282 0.000 2.096 160 R HA -0.177 4.164 4.340 0.001 0.000 0.235 160 R C 2.295 178.651 176.300 0.093 0.000 1.127 160 R CA 1.425 57.612 56.100 0.145 0.000 0.968 160 R CB -0.219 30.081 30.300 -0.001 0.000 0.861 160 R HN 0.353 nan 8.270 nan 0.000 0.440 161 A N 0.837 123.716 122.820 0.099 0.000 1.930 161 A HA -0.135 4.185 4.320 0.001 0.000 0.217 161 A C 1.389 179.027 177.584 0.091 0.000 1.175 161 A CA 1.694 53.778 52.037 0.078 0.000 0.627 161 A CB -0.278 18.769 19.000 0.079 0.000 0.815 161 A HN 0.376 nan 8.150 nan 0.000 0.443 162 D N -1.218 119.259 120.400 0.127 0.000 2.363 162 D HA 0.206 4.847 4.640 0.001 0.000 0.220 162 D C 1.403 177.778 176.300 0.124 0.000 0.994 162 D CA 1.162 55.249 54.000 0.145 0.000 0.890 162 D CB -0.014 40.932 40.800 0.243 0.000 0.906 162 D HN 0.633 nan 8.370 nan 0.000 0.530 163 G N 0.152 109.020 108.800 0.112 0.000 2.175 163 G HA2 -0.281 3.680 3.960 0.001 0.000 0.244 163 G HA3 -0.281 3.680 3.960 0.001 0.000 0.244 163 G C 0.394 175.365 174.900 0.119 0.000 0.982 163 G CA 0.095 45.252 45.100 0.095 0.000 0.641 163 G HN 0.289 nan 8.290 nan 0.000 0.527 164 V N 1.171 121.177 119.914 0.152 0.000 2.479 164 V HA 0.475 4.596 4.120 0.001 0.000 0.281 164 V C 1.638 177.868 176.094 0.226 0.000 1.031 164 V CA 1.306 63.684 62.300 0.130 0.000 1.038 164 V CB 1.249 33.094 31.823 0.037 0.000 0.981 164 V HN 0.647 nan 8.190 nan 0.000 0.478 165 G N 5.449 114.344 108.800 0.158 0.000 3.126 165 G HA2 0.345 4.306 3.960 0.001 0.000 0.224 165 G HA3 0.345 4.306 3.960 0.001 0.000 0.224 165 G C 0.098 175.095 174.900 0.162 0.000 1.142 165 G CA -0.118 45.117 45.100 0.225 0.000 0.759 165 G HN 0.510 nan 8.290 nan 0.000 0.550 166 L N 1.192 122.408 121.223 -0.011 0.000 2.386 166 L HA 0.695 5.036 4.340 0.001 0.000 0.271 166 L C -0.613 176.054 176.870 -0.337 0.000 0.993 166 L CA -1.227 53.536 54.840 -0.129 0.000 0.819 166 L CB 2.309 44.318 42.059 -0.083 0.000 1.294 166 L HN 0.130 nan 8.230 nan 0.000 0.414 167 I N -0.466 119.863 120.570 -0.402 0.000 2.802 167 I HA 0.613 4.784 4.170 0.001 0.000 0.298 167 I C -1.253 174.636 176.117 -0.381 0.000 1.176 167 I CA -0.809 60.190 61.300 -0.502 0.000 1.025 167 I CB 2.449 40.003 38.000 -0.742 0.000 1.243 167 I HN 0.527 nan 8.210 nan 0.000 0.424 168 K N 4.483 124.671 120.400 -0.353 0.000 2.502 168 K HA 0.502 4.823 4.320 0.001 0.000 0.254 168 K C -1.676 174.768 176.600 -0.260 0.000 0.947 168 K CA -0.783 55.326 56.287 -0.297 0.000 0.834 168 K CB 2.011 34.383 32.500 -0.215 0.000 1.112 168 K HN 0.732 nan 8.250 nan 0.000 0.427 169 L N 4.610 125.682 121.223 -0.251 0.000 2.313 169 L HA 0.237 4.578 4.340 0.001 0.000 0.282 169 L C -0.264 176.502 176.870 -0.173 0.000 1.092 169 L CA 0.293 55.000 54.840 -0.222 0.000 0.831 169 L CB 0.568 42.460 42.059 -0.278 0.000 1.159 169 L HN 0.524 nan 8.230 nan 0.000 0.442 170 K N 4.098 124.461 120.400 -0.062 0.000 2.349 170 K HA 0.302 4.623 4.320 0.001 0.000 0.289 170 K C -0.497 176.166 176.600 0.103 0.000 1.064 170 K CA -0.124 56.193 56.287 0.049 0.000 0.947 170 K CB 0.242 32.823 32.500 0.135 0.000 1.007 170 K HN 0.835 nan 8.250 nan 0.000 0.478 171 T N 0.238 114.716 114.554 -0.126 0.000 2.940 171 T HA 0.585 4.936 4.350 0.001 0.000 0.288 171 T C 0.931 175.572 174.700 -0.099 0.000 1.045 171 T CA -0.103 61.809 62.100 -0.314 0.000 1.018 171 T CB 1.721 70.106 68.868 -0.805 0.000 1.151 171 T HN 0.714 nan 8.240 nan 0.000 0.529 172 G N 0.544 109.335 108.800 -0.015 0.000 2.225 172 G HA2 -0.315 3.646 3.960 0.001 0.000 0.254 172 G HA3 -0.315 3.646 3.960 0.001 0.000 0.254 172 G C 0.477 175.497 174.900 0.200 0.000 0.988 172 G CA 0.553 45.807 45.100 0.256 0.000 0.625 172 G HN 1.263 nan 8.290 nan 0.000 0.527 173 F N 0.639 120.692 119.950 0.173 0.000 2.780 173 F HA 0.590 5.118 4.527 0.001 0.000 0.299 173 F C 1.213 177.078 175.800 0.109 0.000 1.146 173 F CA 0.132 58.221 58.000 0.149 0.000 1.428 173 F CB -0.073 39.013 39.000 0.144 0.000 1.115 173 F HN 0.251 nan 8.300 nan 0.000 0.583 174 R N 0.427 120.750 120.500 -0.295 0.000 3.045 174 R HA 0.248 4.588 4.340 0.001 0.000 0.245 174 R C -0.767 175.487 176.300 -0.076 0.000 1.333 174 R CA -0.694 55.281 56.100 -0.208 0.000 1.036 174 R CB 0.542 30.558 30.300 -0.473 0.000 1.340 174 R HN 0.152 nan 8.270 nan 0.000 0.488 175 D N -0.662 119.717 120.400 -0.036 0.000 2.363 175 D HA -0.074 4.566 4.640 0.001 0.000 0.240 175 D C 0.875 177.224 176.300 0.082 0.000 1.236 175 D CA -0.032 53.993 54.000 0.042 0.000 0.927 175 D CB 0.388 41.212 40.800 0.040 0.000 1.150 175 D HN 0.527 nan 8.370 nan 0.000 0.458 176 H N 0.118 119.199 119.070 0.019 0.000 2.387 176 H HA -0.044 4.513 4.556 0.001 0.000 0.299 176 H C 2.049 177.375 175.328 -0.003 0.000 1.090 176 H CA 2.223 58.282 56.048 0.019 0.000 1.332 176 H CB -0.406 29.376 29.762 0.033 0.000 1.386 176 H HN 0.491 nan 8.280 nan 0.000 0.516 177 A N 0.134 122.942 122.820 -0.021 0.000 1.908 177 A HA -0.196 4.124 4.320 0.001 0.000 0.218 177 A C 2.292 179.808 177.584 -0.114 0.000 1.181 177 A CA 1.578 53.569 52.037 -0.076 0.000 0.627 177 A CB -1.286 17.724 19.000 0.015 0.000 0.818 177 A HN 0.553 nan 8.150 nan 0.000 0.445 178 F N 1.378 121.190 119.950 -0.230 0.000 2.161 178 F HA -0.177 4.350 4.527 0.001 0.000 0.300 178 F C 1.704 177.261 175.800 -0.405 0.000 1.089 178 F CA 1.902 59.725 58.000 -0.294 0.000 1.282 178 F CB -0.212 38.607 39.000 -0.301 0.000 1.010 178 F HN 0.268 nan 8.300 nan 0.000 0.485 179 D N 0.328 120.452 120.400 -0.459 0.000 2.097 179 D HA -0.147 4.493 4.640 0.001 0.000 0.197 179 D C 2.531 178.452 176.300 -0.631 0.000 0.984 179 D CA 1.270 54.916 54.000 -0.590 0.000 0.826 179 D CB -0.306 40.247 40.800 -0.410 0.000 0.973 179 D HN 0.216 nan 8.370 nan 0.000 0.460 180 I N 1.333 121.562 120.570 -0.569 0.000 2.226 180 I HA -0.209 3.961 4.170 0.001 0.000 0.245 180 I C 2.391 178.254 176.117 -0.424 0.000 1.100 180 I CA 0.794 61.797 61.300 -0.496 0.000 1.374 180 I CB -0.889 36.927 38.000 -0.306 0.000 1.057 180 I HN 0.105 nan 8.210 nan 0.000 0.413 181 M N 1.189 120.568 119.600 -0.369 0.000 2.065 181 M HA -0.248 4.233 4.480 0.001 0.000 0.259 181 M C 2.440 178.492 176.300 -0.413 0.000 1.069 181 M CA 1.943 57.067 55.300 -0.294 0.000 1.110 181 M CB -0.592 31.866 32.600 -0.237 0.000 1.328 181 M HN 0.184 nan 8.290 nan 0.000 0.405 182 R N -0.156 119.892 120.500 -0.754 0.000 2.096 182 R HA -0.076 4.265 4.340 0.001 0.000 0.235 182 R C 2.326 178.339 176.300 -0.479 0.000 1.127 182 R CA 1.286 56.841 56.100 -0.908 0.000 0.968 182 R CB -0.459 29.006 30.300 -1.393 0.000 0.861 182 R HN 0.425 nan 8.270 nan 0.000 0.440 183 L N 0.682 121.556 121.223 -0.582 0.000 2.083 183 L HA -0.179 4.162 4.340 0.001 0.000 0.209 183 L C 2.158 178.802 176.870 -0.376 0.000 1.083 183 L CA 1.441 55.909 54.840 -0.620 0.000 0.752 183 L CB -0.299 41.012 42.059 -1.248 0.000 0.899 183 L HN 0.258 nan 8.230 nan 0.000 0.433 184 E N 0.019 120.062 120.200 -0.262 0.000 2.046 184 E HA -0.234 4.117 4.350 0.001 0.000 0.190 184 E C 2.232 178.869 176.600 0.063 0.000 0.982 184 E CA 0.932 57.356 56.400 0.041 0.000 0.800 184 E CB -0.119 29.633 29.700 0.087 0.000 0.756 184 E HN 0.387 nan 8.360 nan 0.000 0.449 185 L N 1.082 122.342 121.223 0.061 0.000 2.083 185 L HA -0.168 4.173 4.340 0.001 0.000 0.209 185 L C 2.212 179.220 176.870 0.230 0.000 1.083 185 L CA 1.087 56.028 54.840 0.168 0.000 0.752 185 L CB -0.051 42.193 42.059 0.309 0.000 0.899 185 L HN 0.136 nan 8.230 nan 0.000 0.433 186 I N -0.227 120.476 120.570 0.222 0.000 2.252 186 I HA -0.265 3.906 4.170 0.001 0.000 0.245 186 I C 2.671 178.918 176.117 0.217 0.000 1.102 186 I CA 1.103 62.577 61.300 0.290 0.000 1.385 186 I CB -0.473 37.621 38.000 0.157 0.000 1.064 186 I HN 0.323 nan 8.210 nan 0.000 0.414 187 A N 0.513 123.412 122.820 0.130 0.000 1.969 187 A HA -0.204 4.117 4.320 0.001 0.000 0.218 187 A C 2.421 180.047 177.584 0.071 0.000 1.169 187 A CA 1.531 53.633 52.037 0.109 0.000 0.635 187 A CB -0.488 18.596 19.000 0.139 0.000 0.810 187 A HN 0.375 nan 8.150 nan 0.000 0.445 188 R N -0.744 119.795 120.500 0.066 0.000 2.057 188 R HA -0.057 4.284 4.340 0.001 0.000 0.224 188 R C 0.738 177.003 176.300 -0.058 0.000 1.136 188 R CA 1.495 57.603 56.100 0.013 0.000 0.968 188 R CB -0.061 30.253 30.300 0.024 0.000 0.863 188 R HN 0.326 nan 8.270 nan 0.000 0.433 189 D N -0.968 119.383 120.400 -0.082 0.000 2.367 189 D HA 0.039 4.680 4.640 0.001 0.000 0.207 189 D C -0.369 175.504 176.300 -0.711 0.000 1.034 189 D CA 0.650 54.429 54.000 -0.368 0.000 0.861 189 D CB 0.520 41.070 40.800 -0.417 0.000 0.943 189 D HN 0.160 nan 8.370 nan 0.000 0.515 190 F N 0.415 120.335 119.950 -0.051 0.000 2.566 190 F HA 0.243 4.770 4.527 0.001 0.000 0.347 190 F C -1.733 173.981 175.800 -0.143 0.000 1.515 190 F CA -1.525 56.390 58.000 -0.142 0.000 1.103 190 F CB 1.542 40.536 39.000 -0.010 0.000 1.385 190 F HN -0.181 nan 8.300 nan 0.000 0.560 191 P HA -0.112 nan 4.420 nan 0.000 0.230 191 P C 0.763 178.029 177.300 -0.056 0.000 1.158 191 P CA 1.150 64.238 63.100 -0.020 0.000 0.769 191 P CB 0.436 32.111 31.700 -0.042 0.000 0.807 192 E N -0.387 119.711 120.200 -0.171 0.000 2.204 192 E HA -0.045 4.305 4.350 0.001 0.000 0.194 192 E C 0.525 177.066 176.600 -0.098 0.000 0.989 192 E CA 0.678 56.961 56.400 -0.194 0.000 0.824 192 E CB -0.741 28.766 29.700 -0.322 0.000 0.756 192 E HN 0.279 nan 8.360 nan 0.000 0.477 193 F N 1.017 120.980 119.950 0.022 0.000 2.418 193 F HA 0.261 4.788 4.527 0.001 0.000 0.341 193 F C 1.034 176.807 175.800 -0.045 0.000 1.120 193 F CA -0.530 57.456 58.000 -0.023 0.000 1.232 193 F CB 0.487 39.459 39.000 -0.046 0.000 1.175 193 F HN -0.309 nan 8.300 nan 0.000 0.569 194 R N 1.121 121.707 120.500 0.143 0.000 2.368 194 R HA 0.603 4.944 4.340 0.001 0.000 0.302 194 R C -1.255 175.008 176.300 -0.062 0.000 1.002 194 R CA -0.774 55.333 56.100 0.011 0.000 0.929 194 R CB 1.591 31.872 30.300 -0.032 0.000 1.073 194 R HN 0.361 nan 8.270 nan 0.000 0.464 195 V N 4.011 123.862 119.914 -0.105 0.000 2.435 195 V HA 0.439 4.560 4.120 0.001 0.000 0.290 195 V C -0.094 175.811 176.094 -0.316 0.000 1.030 195 V CA -0.816 61.372 62.300 -0.186 0.000 0.881 195 V CB 1.686 33.436 31.823 -0.121 0.000 0.983 195 V HN 0.664 nan 8.190 nan 0.000 0.445 196 R N 2.410 122.652 120.500 -0.431 0.000 2.832 196 R HA 0.850 5.190 4.340 0.001 0.000 0.271 196 R C -1.197 174.859 176.300 -0.405 0.000 0.996 196 R CA -0.583 55.123 56.100 -0.656 0.000 0.977 196 R CB 2.202 31.839 30.300 -1.105 0.000 1.168 196 R HN 0.507 nan 8.270 nan 0.000 0.482 197 V N 0.929 120.666 119.914 -0.296 0.000 2.735 197 V HA 0.456 4.577 4.120 0.001 0.000 0.310 197 V C -1.193 174.858 176.094 -0.071 0.000 1.061 197 V CA -0.626 61.558 62.300 -0.193 0.000 0.913 197 V CB 2.169 33.888 31.823 -0.174 0.000 1.005 197 V HN 0.665 nan 8.190 nan 0.000 0.428 198 D N 1.540 121.863 120.400 -0.129 0.000 2.736 198 D HA 0.328 4.969 4.640 0.001 0.000 0.243 198 D C -0.443 175.819 176.300 -0.065 0.000 1.304 198 D CA -0.317 53.669 54.000 -0.022 0.000 0.934 198 D CB 1.582 42.392 40.800 0.016 0.000 1.382 198 D HN 0.458 nan 8.370 nan 0.000 0.571 199 Y N 2.302 122.640 120.300 0.063 0.000 2.523 199 Y HA 0.076 4.627 4.550 0.001 0.000 0.279 199 Y C 0.862 176.836 175.900 0.124 0.000 1.139 199 Y CA 0.035 58.190 58.100 0.091 0.000 1.296 199 Y CB -0.017 38.480 38.460 0.063 0.000 1.045 199 Y HN 0.422 nan 8.280 nan 0.000 0.538 200 N N 1.430 120.261 118.700 0.218 0.000 2.714 200 N HA -0.310 4.430 4.740 0.001 0.000 0.252 200 N C -0.265 175.355 175.510 0.183 0.000 1.014 200 N CA 1.164 54.326 53.050 0.187 0.000 0.735 200 N CB -1.373 37.302 38.487 0.314 0.000 0.924 200 N HN 0.458 nan 8.380 nan 0.000 0.540 201 Q N -4.321 115.545 119.800 0.109 0.000 2.393 201 Q HA -0.274 4.066 4.340 0.001 0.000 0.235 201 Q C 1.367 177.470 176.000 0.171 0.000 0.823 201 Q CA 1.045 56.897 55.803 0.082 0.000 1.284 201 Q CB -1.825 26.908 28.738 -0.010 0.000 1.669 201 Q HN 0.710 nan 8.270 nan 0.000 0.597 202 G N 0.086 109.034 108.800 0.248 0.000 2.559 202 G HA2 0.103 4.064 3.960 0.001 0.000 0.216 202 G HA3 0.103 4.064 3.960 0.001 0.000 0.216 202 G C 0.563 175.571 174.900 0.180 0.000 1.126 202 G CA 0.142 45.400 45.100 0.263 0.000 0.778 202 G HN 0.210 nan 8.290 nan 0.000 0.543 203 L N 0.957 122.229 121.223 0.081 0.000 2.334 203 L HA 0.394 4.735 4.340 0.001 0.000 0.277 203 L C -0.030 176.839 176.870 -0.003 0.000 1.075 203 L CA -1.003 53.833 54.840 -0.007 0.000 0.804 203 L CB 1.311 43.258 42.059 -0.187 0.000 1.174 203 L HN -0.008 nan 8.230 nan 0.000 0.438 204 E N 1.765 121.966 120.200 0.001 0.000 2.345 204 E HA 0.196 4.547 4.350 0.001 0.000 0.259 204 E C 1.166 177.734 176.600 -0.054 0.000 1.117 204 E CA -0.314 56.090 56.400 0.006 0.000 0.913 204 E CB 1.479 31.194 29.700 0.024 0.000 1.057 204 E HN 0.468 nan 8.360 nan 0.000 0.432 205 I N 0.886 121.418 120.570 -0.063 0.000 2.151 205 I HA -0.341 3.829 4.170 0.001 0.000 0.243 205 I C 1.601 177.660 176.117 -0.096 0.000 1.080 205 I CA 1.862 63.086 61.300 -0.126 0.000 1.339 205 I CB -0.386 37.547 38.000 -0.112 0.000 1.039 205 I HN 0.476 nan 8.210 nan 0.000 0.409 206 D N 0.546 120.912 120.400 -0.057 0.000 2.378 206 D HA -0.215 4.426 4.640 0.001 0.000 0.227 206 D C 1.368 177.631 176.300 -0.061 0.000 1.012 206 D CA 0.894 54.864 54.000 -0.051 0.000 0.905 206 D CB -0.417 40.367 40.800 -0.028 0.000 0.895 206 D HN 0.714 nan 8.370 nan 0.000 0.532 207 E N -0.882 119.273 120.200 -0.075 0.000 2.641 207 E HA 0.322 4.673 4.350 0.001 0.000 0.224 207 E C 1.562 178.081 176.600 -0.134 0.000 0.951 207 E CA 0.021 56.366 56.400 -0.091 0.000 1.102 207 E CB 0.098 29.758 29.700 -0.067 0.000 1.091 207 E HN 0.114 nan 8.360 nan 0.000 0.507 208 A N 1.602 124.334 122.820 -0.147 0.000 1.858 208 A HA -0.096 4.225 4.320 0.001 0.000 0.216 208 A C 2.341 179.817 177.584 -0.179 0.000 1.190 208 A CA 1.683 53.602 52.037 -0.195 0.000 0.617 208 A CB -0.828 18.056 19.000 -0.192 0.000 0.827 208 A HN 0.144 nan 8.150 nan 0.000 0.443 209 V N 1.264 121.097 119.914 -0.135 0.000 2.261 209 V HA -0.156 3.964 4.120 0.001 0.000 0.246 209 V C 0.079 176.111 176.094 -0.103 0.000 1.047 209 V CA 2.441 64.676 62.300 -0.107 0.000 1.015 209 V CB -1.538 30.235 31.823 -0.084 0.000 0.642 209 V HN 0.487 nan 8.190 nan 0.000 0.446 210 P HA -0.190 nan 4.420 nan 0.000 0.215 210 P C 1.542 178.732 177.300 -0.183 0.000 1.153 210 P CA 1.599 64.623 63.100 -0.127 0.000 0.853 210 P CB -0.149 31.473 31.700 -0.130 0.000 0.788 211 R N -0.326 120.028 120.500 -0.243 0.000 2.075 211 R HA -0.032 4.309 4.340 0.001 0.000 0.232 211 R C 2.492 178.787 176.300 -0.007 0.000 1.126 211 R CA 1.067 56.998 56.100 -0.281 0.000 0.963 211 R CB -1.160 29.018 30.300 -0.203 0.000 0.858 211 R HN 0.074 nan 8.270 nan 0.000 0.435 212 V N 1.722 121.594 119.914 -0.071 0.000 2.343 212 V HA -0.226 3.894 4.120 0.001 0.000 0.247 212 V C 2.341 178.474 176.094 0.064 0.000 1.051 212 V CA 1.621 63.925 62.300 0.008 0.000 1.036 212 V CB -0.408 31.365 31.823 -0.083 0.000 0.654 212 V HN 0.277 nan 8.190 nan 0.000 0.451 213 L N -0.258 120.974 121.223 0.016 0.000 2.017 213 L HA -0.205 4.135 4.340 0.001 0.000 0.208 213 L C 2.502 179.418 176.870 0.077 0.000 1.073 213 L CA 1.922 56.778 54.840 0.028 0.000 0.745 213 L CB -0.704 41.352 42.059 -0.006 0.000 0.894 213 L HN 0.387 nan 8.230 nan 0.000 0.432 214 D N 0.018 120.484 120.400 0.110 0.000 2.092 214 D HA -0.160 4.481 4.640 0.001 0.000 0.193 214 D C 2.192 178.676 176.300 0.306 0.000 0.994 214 D CA 1.414 55.542 54.000 0.213 0.000 0.828 214 D CB 0.092 41.108 40.800 0.360 0.000 0.963 214 D HN 0.059 nan 8.370 nan 0.000 0.450 215 V N 1.377 121.500 119.914 0.348 0.000 2.407 215 V HA -0.223 3.897 4.120 0.001 0.000 0.248 215 V C 2.624 178.896 176.094 0.296 0.000 1.055 215 V CA 1.710 64.213 62.300 0.338 0.000 1.049 215 V CB -0.829 31.154 31.823 0.267 0.000 0.662 215 V HN 0.268 nan 8.190 nan 0.000 0.455 216 A N -0.940 121.995 122.820 0.192 0.000 2.070 216 A HA -0.222 4.099 4.320 0.001 0.000 0.220 216 A C 2.124 179.764 177.584 0.093 0.000 1.159 216 A CA 1.252 53.364 52.037 0.125 0.000 0.656 216 A CB -0.372 18.674 19.000 0.078 0.000 0.800 216 A HN 0.528 nan 8.150 nan 0.000 0.453 217 Q N -1.167 118.676 119.800 0.072 0.000 2.291 217 Q HA -0.103 4.238 4.340 0.001 0.000 0.206 217 Q C 1.048 176.952 176.000 -0.161 0.000 0.976 217 Q CA 1.054 56.812 55.803 -0.075 0.000 0.875 217 Q CB -0.393 28.244 28.738 -0.167 0.000 0.927 217 Q HN 0.805 nan 8.270 nan 0.000 0.450 218 F N 0.899 120.842 119.950 -0.011 0.000 2.811 218 F HA 0.036 4.564 4.527 0.001 0.000 0.301 218 F C 0.569 176.350 175.800 -0.031 0.000 1.151 218 F CA 0.094 58.078 58.000 -0.027 0.000 1.412 218 F CB 0.042 39.016 39.000 -0.043 0.000 1.113 218 F HN 0.043 nan 8.300 nan 0.000 0.579 219 Q N 0.101 119.964 119.800 0.106 0.000 2.439 219 Q HA -0.192 4.148 4.340 0.001 0.000 0.325 219 Q C -2.236 173.783 176.000 0.031 0.000 1.372 219 Q CA -0.283 55.550 55.803 0.050 0.000 0.909 219 Q CB -1.705 27.044 28.738 0.019 0.000 1.167 219 Q HN 0.249 nan 8.270 nan 0.000 0.418 220 P HA -0.017 nan 4.420 nan 0.000 0.272 220 P C 0.251 177.491 177.300 -0.100 0.000 1.240 220 P CA -0.145 62.915 63.100 -0.066 0.000 0.791 220 P CB 0.660 32.304 31.700 -0.092 0.000 0.978 221 D N -0.410 119.860 120.400 -0.216 0.000 2.178 221 D HA -0.025 4.616 4.640 0.001 0.000 0.201 221 D C 0.628 176.880 176.300 -0.080 0.000 0.980 221 D CA 1.766 55.644 54.000 -0.203 0.000 0.842 221 D CB -0.290 40.303 40.800 -0.345 0.000 0.948 221 D HN 0.468 nan 8.370 nan 0.000 0.472 222 F N -2.061 117.828 119.950 -0.101 0.000 2.744 222 F HA 0.470 4.997 4.527 0.001 0.000 0.311 222 F C -1.729 174.017 175.800 -0.089 0.000 1.144 222 F CA -1.608 56.333 58.000 -0.098 0.000 0.938 222 F CB 0.593 39.510 39.000 -0.137 0.000 1.292 222 F HN -0.348 nan 8.300 nan 0.000 0.444 223 I N 1.864 122.622 120.570 0.314 0.000 2.389 223 I HA 0.363 4.534 4.170 0.001 0.000 0.288 223 I C -0.640 175.601 176.117 0.207 0.000 0.999 223 I CA -0.549 60.892 61.300 0.234 0.000 1.129 223 I CB 1.878 39.992 38.000 0.190 0.000 1.288 223 I HN 0.706 nan 8.210 nan 0.000 0.444 224 E N 5.044 125.367 120.200 0.206 0.000 2.197 224 E HA 0.155 4.506 4.350 0.001 0.000 0.281 224 E C -0.381 176.285 176.600 0.110 0.000 0.995 224 E CA -0.776 55.678 56.400 0.090 0.000 0.808 224 E CB 0.999 30.746 29.700 0.079 0.000 1.093 224 E HN 0.427 nan 8.360 nan 0.000 0.394 225 Q N 3.813 123.626 119.800 0.020 0.000 2.355 225 Q HA -0.186 4.155 4.340 0.001 0.000 0.359 225 Q C -2.198 173.837 176.000 0.058 0.000 1.244 225 Q CA 0.148 55.952 55.803 0.001 0.000 1.142 225 Q CB -0.213 28.503 28.738 -0.037 0.000 1.280 225 Q HN 0.445 nan 8.270 nan 0.000 0.300 226 P HA -0.118 nan 4.420 nan 0.000 0.217 226 P C 0.060 177.297 177.300 -0.106 0.000 1.150 226 P CA 1.591 64.615 63.100 -0.126 0.000 0.832 226 P CB 0.179 31.709 31.700 -0.282 0.000 0.787 227 V N -5.167 114.706 119.914 -0.068 0.000 3.181 227 V HA 0.555 4.675 4.120 0.001 0.000 0.314 227 V C 0.111 176.214 176.094 0.015 0.000 1.173 227 V CA -1.579 60.707 62.300 -0.022 0.000 1.052 227 V CB 1.216 33.004 31.823 -0.058 0.000 1.123 227 V HN -0.304 nan 8.190 nan 0.000 0.454 228 R N 0.823 121.363 120.500 0.066 0.000 2.697 228 R HA 0.208 4.548 4.340 0.001 0.000 0.265 228 R C 1.537 177.770 176.300 -0.112 0.000 1.009 228 R CA 0.568 56.651 56.100 -0.028 0.000 1.099 228 R CB -0.423 29.819 30.300 -0.098 0.000 0.965 228 R HN 1.105 nan 8.270 nan 0.000 0.428 229 A N 2.530 125.321 122.820 -0.048 0.000 1.917 229 A HA -0.268 4.053 4.320 0.001 0.000 0.219 229 A C 1.739 179.408 177.584 0.143 0.000 1.182 229 A CA 2.232 54.292 52.037 0.039 0.000 0.633 229 A CB -0.882 18.171 19.000 0.089 0.000 0.819 229 A HN 0.936 nan 8.150 nan 0.000 0.448 230 H N -2.827 116.285 119.070 0.071 0.000 2.559 230 H HA 0.047 4.603 4.556 0.001 0.000 0.273 230 H C 0.644 176.041 175.328 0.115 0.000 1.000 230 H CA 0.941 57.021 56.048 0.053 0.000 1.195 230 H CB -0.549 29.144 29.762 -0.114 0.000 1.368 230 H HN 0.517 nan 8.280 nan 0.000 0.592 231 H N 0.872 119.812 119.070 -0.216 0.000 2.966 231 H HA 0.020 4.576 4.556 0.001 0.000 0.217 231 H C 0.217 175.608 175.328 0.105 0.000 1.906 231 H CA -0.345 55.649 56.048 -0.090 0.000 1.351 231 H CB -0.567 29.061 29.762 -0.223 0.000 1.722 231 H HN 0.379 nan 8.280 nan 0.000 0.562 232 F N 0.877 120.860 119.950 0.056 0.000 2.134 232 F HA -0.152 4.375 4.527 0.001 0.000 0.299 232 F C 2.196 178.012 175.800 0.025 0.000 1.097 232 F CA 1.083 59.102 58.000 0.032 0.000 1.264 232 F CB 0.042 39.061 39.000 0.031 0.000 1.001 232 F HN 0.391 nan 8.300 nan 0.000 0.479 233 E N -0.306 120.035 120.200 0.235 0.000 2.051 233 E HA -0.234 4.117 4.350 0.001 0.000 0.192 233 E C 2.127 178.756 176.600 0.048 0.000 0.991 233 E CA 1.291 57.763 56.400 0.120 0.000 0.799 233 E CB -0.503 29.265 29.700 0.112 0.000 0.748 233 E HN 0.207 nan 8.360 nan 0.000 0.449 234 L N 0.696 121.939 121.223 0.033 0.000 2.083 234 L HA -0.152 4.188 4.340 0.001 0.000 0.209 234 L C 2.087 178.917 176.870 -0.066 0.000 1.083 234 L CA 1.638 56.442 54.840 -0.060 0.000 0.752 234 L CB -0.303 41.642 42.059 -0.190 0.000 0.899 234 L HN 0.159 nan 8.230 nan 0.000 0.433 235 M N -0.719 118.849 119.600 -0.055 0.000 2.117 235 M HA -0.162 4.319 4.480 0.001 0.000 0.262 235 M C 2.382 178.628 176.300 -0.089 0.000 1.065 235 M CA 1.811 57.052 55.300 -0.097 0.000 1.114 235 M CB -1.441 31.061 32.600 -0.163 0.000 1.361 235 M HN 0.447 nan 8.290 nan 0.000 0.408 236 A N 0.049 122.828 122.820 -0.068 0.000 1.933 236 A HA -0.173 4.148 4.320 0.001 0.000 0.218 236 A C 2.294 179.850 177.584 -0.047 0.000 1.175 236 A CA 1.507 53.510 52.037 -0.056 0.000 0.628 236 A CB -0.579 18.402 19.000 -0.031 0.000 0.814 236 A HN 0.462 nan 8.150 nan 0.000 0.444 237 R N -0.654 119.821 120.500 -0.042 0.000 2.075 237 R HA -0.003 4.338 4.340 0.001 0.000 0.232 237 R C 2.043 178.313 176.300 -0.050 0.000 1.126 237 R CA 1.355 57.430 56.100 -0.042 0.000 0.963 237 R CB -0.508 29.767 30.300 -0.043 0.000 0.858 237 R HN 0.499 nan 8.270 nan 0.000 0.435 238 L N 0.275 121.460 121.223 -0.063 0.000 2.083 238 L HA -0.174 4.166 4.340 0.001 0.000 0.209 238 L C 2.770 179.610 176.870 -0.050 0.000 1.083 238 L CA 1.218 56.020 54.840 -0.064 0.000 0.752 238 L CB -0.395 41.614 42.059 -0.083 0.000 0.899 238 L HN 0.201 nan 8.230 nan 0.000 0.433 239 R N 0.423 120.892 120.500 -0.052 0.000 2.120 239 R HA -0.127 4.214 4.340 0.001 0.000 0.234 239 R C 1.973 178.254 176.300 -0.032 0.000 1.123 239 R CA 1.360 57.434 56.100 -0.044 0.000 0.975 239 R CB -0.305 29.962 30.300 -0.054 0.000 0.866 239 R HN 0.368 nan 8.270 nan 0.000 0.446 240 G N -0.049 108.732 108.800 -0.032 0.000 2.920 240 G HA2 -0.005 3.956 3.960 0.001 0.000 0.208 240 G HA3 -0.005 3.956 3.960 0.001 0.000 0.208 240 G C 1.197 176.084 174.900 -0.022 0.000 1.159 240 G CA -0.174 44.911 45.100 -0.025 0.000 0.784 240 G HN 0.205 nan 8.290 nan 0.000 0.535 241 L N 0.403 121.611 121.223 -0.024 0.000 2.307 241 L HA 0.202 4.543 4.340 0.001 0.000 0.211 241 L C 1.572 178.434 176.870 -0.014 0.000 1.099 241 L CA 1.035 55.862 54.840 -0.021 0.000 0.816 241 L CB -0.113 41.930 42.059 -0.028 0.000 0.952 241 L HN 0.348 nan 8.230 nan 0.000 0.455 242 T N -6.346 108.202 114.554 -0.009 0.000 2.812 242 T HA 0.265 4.616 4.350 0.001 0.000 0.294 242 T C -0.194 174.507 174.700 0.001 0.000 1.159 242 T CA -0.716 61.383 62.100 -0.001 0.000 1.008 242 T CB 2.093 70.966 68.868 0.009 0.000 1.289 242 T HN -0.194 nan 8.240 nan 0.000 0.514 243 D N 0.329 120.731 120.400 0.004 0.000 2.363 243 D HA 0.244 4.884 4.640 0.001 0.000 0.214 243 D C 0.267 176.575 176.300 0.014 0.000 1.093 243 D CA 0.094 54.097 54.000 0.006 0.000 0.837 243 D CB 0.476 41.278 40.800 0.002 0.000 0.948 243 D HN 0.336 nan 8.370 nan 0.000 0.507 244 V N 2.803 122.730 119.914 0.022 0.000 2.530 244 V HA 0.139 4.260 4.120 0.001 0.000 0.282 244 V C -1.993 174.127 176.094 0.044 0.000 1.048 244 V CA -1.380 60.942 62.300 0.037 0.000 0.997 244 V CB 1.097 32.950 31.823 0.049 0.000 0.987 244 V HN -0.078 nan 8.190 nan 0.000 0.477 245 P HA 0.101 nan 4.420 nan 0.000 0.264 245 P C -0.757 176.575 177.300 0.053 0.000 1.193 245 P CA -0.179 62.953 63.100 0.053 0.000 0.763 245 P CB 0.403 32.153 31.700 0.083 0.000 0.810 246 L N 5.038 126.259 121.223 -0.004 0.000 2.280 246 L HA 0.353 4.693 4.340 0.001 0.000 0.287 246 L C -1.033 175.778 176.870 -0.099 0.000 1.023 246 L CA -0.164 54.660 54.840 -0.027 0.000 0.819 246 L CB 0.322 42.357 42.059 -0.040 0.000 1.212 246 L HN 0.232 nan 8.230 nan 0.000 0.420 247 L N 4.899 126.032 121.223 -0.151 0.000 2.309 247 L HA 0.683 5.023 4.340 0.001 0.000 0.282 247 L C 0.192 176.950 176.870 -0.187 0.000 1.036 247 L CA -0.711 53.972 54.840 -0.262 0.000 0.806 247 L CB 1.696 43.418 42.059 -0.561 0.000 1.220 247 L HN 0.782 nan 8.230 nan 0.000 0.429 248 A N 1.833 124.544 122.820 -0.181 0.000 2.309 248 A HA 0.390 4.711 4.320 0.001 0.000 0.298 248 A C -0.197 177.311 177.584 -0.127 0.000 1.165 248 A CA -0.359 51.582 52.037 -0.159 0.000 0.821 248 A CB 1.187 20.076 19.000 -0.185 0.000 1.102 248 A HN 0.808 nan 8.150 nan 0.000 0.500 249 D N 0.784 121.123 120.400 -0.101 0.000 3.074 249 D HA 0.016 4.657 4.640 0.001 0.000 0.227 249 D C 1.205 177.472 176.300 -0.054 0.000 1.553 249 D CA 0.444 54.394 54.000 -0.083 0.000 1.347 249 D CB -0.197 40.554 40.800 -0.082 0.000 1.021 249 D HN 0.448 nan 8.370 nan 0.000 0.260 250 E N 0.253 120.411 120.200 -0.069 0.000 2.267 250 E HA -0.024 4.327 4.350 0.001 0.000 0.197 250 E C 1.914 178.612 176.600 0.164 0.000 0.998 250 E CA 0.813 57.224 56.400 0.018 0.000 0.830 250 E CB -0.059 29.541 29.700 -0.167 0.000 0.751 250 E HN 0.050 nan 8.360 nan 0.000 0.491 251 S N -0.409 115.332 115.700 0.068 0.000 2.515 251 S HA 0.014 4.485 4.470 0.001 0.000 0.231 251 S C 0.303 175.035 174.600 0.221 0.000 0.987 251 S CA 0.291 58.564 58.200 0.122 0.000 0.936 251 S CB 0.384 63.476 63.200 -0.180 0.000 0.766 251 S HN -0.046 nan 8.310 nan 0.000 0.528 252 V N 1.586 121.613 119.914 0.189 0.000 2.447 252 V HA 0.348 4.469 4.120 0.001 0.000 0.292 252 V C -0.519 175.731 176.094 0.260 0.000 1.021 252 V CA -0.685 61.743 62.300 0.214 0.000 0.850 252 V CB 1.379 33.250 31.823 0.080 0.000 1.005 252 V HN 0.191 nan 8.190 nan 0.000 0.426 253 Y N 3.386 123.727 120.300 0.069 0.000 2.265 253 Y HA 0.551 5.101 4.550 0.001 0.000 0.290 253 Y C 1.614 177.549 175.900 0.057 0.000 1.137 253 Y CA 0.906 59.045 58.100 0.065 0.000 1.147 253 Y CB 0.018 38.526 38.460 0.080 0.000 1.104 253 Y HN 0.646 nan 8.280 nan 0.000 0.514 254 G N -1.712 107.231 108.800 0.237 0.000 3.211 254 G HA2 0.351 4.312 3.960 0.001 0.000 0.262 254 G HA3 0.351 4.312 3.960 0.001 0.000 0.262 254 G C -2.132 172.834 174.900 0.110 0.000 1.352 254 G CA -1.183 44.003 45.100 0.142 0.000 1.004 254 G HN -0.181 nan 8.290 nan 0.000 0.559 255 P HA -0.080 nan 4.420 nan 0.000 0.216 255 P C 1.314 178.659 177.300 0.075 0.000 1.150 255 P CA 1.394 64.539 63.100 0.075 0.000 0.843 255 P CB 0.279 32.017 31.700 0.063 0.000 0.787 256 E N -0.537 119.706 120.200 0.071 0.000 2.051 256 E HA -0.179 4.171 4.350 0.001 0.000 0.192 256 E C 1.775 178.421 176.600 0.077 0.000 0.991 256 E CA 1.365 57.800 56.400 0.058 0.000 0.799 256 E CB -0.968 28.756 29.700 0.041 0.000 0.748 256 E HN 0.286 nan 8.360 nan 0.000 0.449 257 D N -0.266 120.200 120.400 0.109 0.000 2.144 257 D HA -0.127 4.513 4.640 0.001 0.000 0.200 257 D C 1.847 178.246 176.300 0.166 0.000 0.978 257 D CA 0.842 54.941 54.000 0.165 0.000 0.833 257 D CB -0.185 40.745 40.800 0.216 0.000 0.961 257 D HN 0.098 nan 8.370 nan 0.000 0.470 258 M N 0.408 120.076 119.600 0.113 0.000 2.117 258 M HA -0.115 4.366 4.480 0.001 0.000 0.262 258 M C 1.933 178.260 176.300 0.045 0.000 1.065 258 M CA 1.020 56.362 55.300 0.071 0.000 1.114 258 M CB -0.271 32.367 32.600 0.062 0.000 1.361 258 M HN -0.175 nan 8.290 nan 0.000 0.408 259 V N 0.111 120.064 119.914 0.064 0.000 2.295 259 V HA -0.289 3.831 4.120 0.001 0.000 0.246 259 V C 2.566 178.701 176.094 0.068 0.000 1.049 259 V CA 2.309 64.641 62.300 0.053 0.000 1.024 259 V CB -0.861 31.000 31.823 0.064 0.000 0.648 259 V HN 0.542 nan 8.190 nan 0.000 0.447 260 R N 0.123 120.693 120.500 0.116 0.000 2.073 260 R HA -0.147 4.194 4.340 0.001 0.000 0.234 260 R C 2.316 178.802 176.300 0.310 0.000 1.134 260 R CA 1.684 57.896 56.100 0.188 0.000 0.952 260 R CB -0.465 29.916 30.300 0.135 0.000 0.850 260 R HN 0.472 nan 8.270 nan 0.000 0.433 261 A N 0.785 123.798 122.820 0.321 0.000 1.902 261 A HA -0.118 4.202 4.320 0.001 0.000 0.217 261 A C 2.346 179.923 177.584 -0.013 0.000 1.181 261 A CA 1.761 53.884 52.037 0.144 0.000 0.623 261 A CB -0.714 18.261 19.000 -0.042 0.000 0.818 261 A HN 0.560 nan 8.150 nan 0.000 0.443 262 A N -1.022 121.741 122.820 -0.095 0.000 1.898 262 A HA -0.143 4.178 4.320 0.001 0.000 0.216 262 A C 2.027 179.518 177.584 -0.155 0.000 1.181 262 A CA 2.040 53.907 52.037 -0.283 0.000 0.620 262 A CB -0.870 17.623 19.000 -0.845 0.000 0.819 262 A HN 0.758 nan 8.150 nan 0.000 0.442 263 H N 0.120 119.118 119.070 -0.120 0.000 2.353 263 H HA -0.047 4.510 4.556 0.001 0.000 0.300 263 H C 1.629 176.970 175.328 0.021 0.000 1.090 263 H CA 2.039 58.076 56.048 -0.018 0.000 1.327 263 H CB -0.074 29.700 29.762 0.020 0.000 1.383 263 H HN 0.584 nan 8.280 nan 0.000 0.508 264 E N -0.574 119.607 120.200 -0.032 0.000 2.489 264 E HA 0.097 4.448 4.350 0.001 0.000 0.193 264 E C 0.758 177.323 176.600 -0.058 0.000 1.057 264 E CA 0.273 56.645 56.400 -0.047 0.000 0.866 264 E CB 0.283 30.095 29.700 0.187 0.000 0.916 264 E HN 0.668 nan 8.360 nan 0.000 0.500 265 G N 2.746 111.500 108.800 -0.076 0.000 2.338 265 G HA2 -0.269 3.691 3.960 0.001 0.000 0.296 265 G HA3 -0.269 3.691 3.960 0.001 0.000 0.296 265 G C 0.685 175.533 174.900 -0.087 0.000 1.040 265 G CA 0.672 45.725 45.100 -0.078 0.000 1.004 265 G HN 0.526 nan 8.290 nan 0.000 0.509 266 I N -2.580 117.912 120.570 -0.131 0.000 3.578 266 I HA 0.376 4.547 4.170 0.001 0.000 0.295 266 I C 1.199 177.209 176.117 -0.178 0.000 1.280 266 I CA 0.283 61.469 61.300 -0.191 0.000 1.347 266 I CB -0.404 37.351 38.000 -0.407 0.000 1.051 266 I HN 0.661 nan 8.210 nan 0.000 0.460 267 C N -1.460 117.754 119.300 -0.143 0.000 3.320 267 C HA 0.503 4.964 4.460 0.001 0.000 0.335 267 C C 0.220 175.159 174.990 -0.086 0.000 1.430 267 C CA -0.603 58.342 59.018 -0.123 0.000 1.271 267 C CB 1.714 29.363 27.740 -0.152 0.000 1.609 267 C HN 0.295 nan 8.230 nan 0.000 0.457 268 D N 0.111 120.464 120.400 -0.078 0.000 2.417 268 D HA 0.396 5.037 4.640 0.001 0.000 0.207 268 D C 0.697 176.961 176.300 -0.061 0.000 1.075 268 D CA 1.148 55.117 54.000 -0.052 0.000 0.851 268 D CB 1.379 42.159 40.800 -0.034 0.000 0.976 268 D HN 1.088 nan 8.370 nan 0.000 0.505 269 G N 0.100 108.839 108.800 -0.101 0.000 2.559 269 G HA2 0.434 4.395 3.960 0.001 0.000 0.291 269 G HA3 0.434 4.395 3.960 0.001 0.000 0.291 269 G C -2.071 172.738 174.900 -0.151 0.000 1.424 269 G CA -0.423 44.608 45.100 -0.116 0.000 0.786 269 G HN -0.005 nan 8.290 nan 0.000 0.485 270 V N -0.458 119.378 119.914 -0.129 0.000 2.925 270 V HA 0.814 4.935 4.120 0.001 0.000 0.311 270 V C -0.296 175.743 176.094 -0.092 0.000 1.104 270 V CA -0.405 61.826 62.300 -0.116 0.000 0.954 270 V CB 2.103 33.888 31.823 -0.063 0.000 1.022 270 V HN 1.284 nan 8.190 nan 0.000 0.427 271 S N 6.555 122.207 115.700 -0.081 0.000 2.430 271 S HA 0.583 5.054 4.470 0.001 0.000 0.289 271 S C -0.464 174.112 174.600 -0.039 0.000 1.143 271 S CA -0.540 57.662 58.200 0.003 0.000 1.067 271 S CB -0.095 63.127 63.200 0.035 0.000 0.964 271 S HN 0.558 nan 8.310 nan 0.000 0.485 272 I N 5.474 126.013 120.570 -0.052 0.000 2.331 272 I HA 0.416 4.587 4.170 0.001 0.000 0.292 272 I C -0.023 176.057 176.117 -0.060 0.000 0.998 272 I CA -0.434 60.837 61.300 -0.049 0.000 1.267 272 I CB 1.273 39.259 38.000 -0.024 0.000 1.386 272 I HN 0.500 nan 8.210 nan 0.000 0.476 273 K N 6.483 126.852 120.400 -0.053 0.000 2.507 273 K HA 0.356 4.677 4.320 0.001 0.000 0.251 273 K C 0.836 177.424 176.600 -0.020 0.000 0.943 273 K CA -0.591 55.675 56.287 -0.035 0.000 0.794 273 K CB 2.760 35.214 32.500 -0.077 0.000 1.188 273 K HN 0.611 nan 8.250 nan 0.000 0.428 274 I N -0.807 119.774 120.570 0.019 0.000 2.454 274 I HA -0.209 3.961 4.170 0.001 0.000 0.254 274 I C 1.284 177.409 176.117 0.013 0.000 1.156 274 I CA 1.120 62.433 61.300 0.022 0.000 1.433 274 I CB -0.148 37.871 38.000 0.032 0.000 1.082 274 I HN 0.516 nan 8.210 nan 0.000 0.432 275 M N 1.303 120.904 119.600 0.001 0.000 2.460 275 M HA -0.069 4.411 4.480 0.001 0.000 0.263 275 M C 1.954 178.242 176.300 -0.020 0.000 1.071 275 M CA 1.500 56.807 55.300 0.012 0.000 1.096 275 M CB -1.001 31.613 32.600 0.024 0.000 1.408 275 M HN 0.401 nan 8.290 nan 0.000 0.463 276 K N -0.336 119.993 120.400 -0.118 0.000 2.141 276 K HA 0.042 4.362 4.320 0.001 0.000 0.202 276 K C 2.029 178.623 176.600 -0.010 0.000 1.045 276 K CA 1.214 57.326 56.287 -0.291 0.000 0.971 276 K CB 0.030 32.169 32.500 -0.602 0.000 0.795 276 K HN 0.326 nan 8.250 nan 0.000 0.459 277 S N 0.097 115.802 115.700 0.008 0.000 2.474 277 S HA -0.006 4.465 4.470 0.001 0.000 0.235 277 S C 1.425 176.075 174.600 0.083 0.000 0.997 277 S CA 0.720 58.961 58.200 0.068 0.000 0.949 277 S CB -0.235 62.993 63.200 0.048 0.000 0.766 277 S HN 0.448 nan 8.310 nan 0.000 0.517 278 G N 0.161 109.007 108.800 0.076 0.000 2.176 278 G HA2 0.255 4.216 3.960 0.001 0.000 0.252 278 G HA3 0.255 4.216 3.960 0.001 0.000 0.252 278 G C 0.448 175.381 174.900 0.056 0.000 1.024 278 G CA -0.106 45.039 45.100 0.076 0.000 0.755 278 G HN 1.769 nan 8.290 nan 0.000 0.507 279 G N -2.565 106.264 108.800 0.049 0.000 2.350 279 G HA2 0.450 4.411 3.960 0.001 0.000 0.305 279 G HA3 0.450 4.411 3.960 0.001 0.000 0.305 279 G C 0.229 175.156 174.900 0.045 0.000 1.479 279 G CA -0.041 45.084 45.100 0.043 0.000 0.949 279 G HN 0.805 nan 8.290 nan 0.000 0.651 280 L N 0.430 121.680 121.223 0.045 0.000 2.072 280 L HA 0.104 4.445 4.340 0.001 0.000 0.205 280 L C 3.143 180.047 176.870 0.057 0.000 1.079 280 L CA 2.727 57.601 54.840 0.056 0.000 0.752 280 L CB -0.895 41.202 42.059 0.063 0.000 0.906 280 L HN 0.705 nan 8.230 nan 0.000 0.436 281 T N -0.879 113.705 114.554 0.050 0.000 2.708 281 T HA -0.190 4.161 4.350 0.001 0.000 0.266 281 T C 2.100 176.829 174.700 0.049 0.000 1.037 281 T CA 1.266 63.396 62.100 0.049 0.000 1.146 281 T CB -0.171 68.722 68.868 0.042 0.000 0.865 281 T HN 0.215 nan 8.240 nan 0.000 0.435 282 R N 0.775 121.304 120.500 0.048 0.000 2.127 282 R HA 0.002 4.342 4.340 0.001 0.000 0.238 282 R C 2.740 179.071 176.300 0.052 0.000 1.134 282 R CA 1.207 57.337 56.100 0.051 0.000 0.975 282 R CB -0.400 29.933 30.300 0.055 0.000 0.865 282 R HN 0.368 nan 8.270 nan 0.000 0.447 283 A N 0.897 123.746 122.820 0.050 0.000 1.930 283 A HA -0.202 4.119 4.320 0.001 0.000 0.217 283 A C 1.983 179.595 177.584 0.047 0.000 1.175 283 A CA 1.147 53.212 52.037 0.045 0.000 0.627 283 A CB -0.287 18.741 19.000 0.046 0.000 0.815 283 A HN 0.332 nan 8.150 nan 0.000 0.443 284 Q N -0.938 118.894 119.800 0.052 0.000 2.119 284 Q HA -0.112 4.229 4.340 0.001 0.000 0.201 284 Q C 2.114 178.143 176.000 0.049 0.000 0.972 284 Q CA 1.797 57.631 55.803 0.052 0.000 0.847 284 Q CB -0.380 28.392 28.738 0.057 0.000 0.903 284 Q HN 0.656 nan 8.270 nan 0.000 0.433 285 T N 0.680 115.264 114.554 0.050 0.000 2.788 285 T HA -0.107 4.244 4.350 0.001 0.000 0.268 285 T C 2.042 176.775 174.700 0.056 0.000 1.044 285 T CA 1.126 63.257 62.100 0.051 0.000 1.139 285 T CB -0.179 68.719 68.868 0.050 0.000 0.867 285 T HN 0.046 nan 8.240 nan 0.000 0.454 286 V N 1.697 121.643 119.914 0.054 0.000 2.343 286 V HA -0.177 3.943 4.120 0.001 0.000 0.247 286 V C 2.884 179.008 176.094 0.050 0.000 1.051 286 V CA 1.731 64.064 62.300 0.054 0.000 1.036 286 V CB -1.180 30.670 31.823 0.046 0.000 0.654 286 V HN 0.533 nan 8.190 nan 0.000 0.451 287 A N -0.033 122.813 122.820 0.043 0.000 1.902 287 A HA -0.213 4.107 4.320 0.001 0.000 0.217 287 A C 2.361 179.973 177.584 0.047 0.000 1.181 287 A CA 1.796 53.856 52.037 0.039 0.000 0.623 287 A CB -0.453 18.567 19.000 0.035 0.000 0.818 287 A HN 0.521 nan 8.150 nan 0.000 0.443 288 R N -0.609 119.921 120.500 0.049 0.000 2.092 288 R HA 0.054 4.395 4.340 0.001 0.000 0.231 288 R C 1.936 178.273 176.300 0.063 0.000 1.119 288 R CA 1.407 57.536 56.100 0.048 0.000 0.970 288 R CB -0.397 29.929 30.300 0.043 0.000 0.864 288 R HN 0.553 nan 8.270 nan 0.000 0.440 289 I N 0.466 121.087 120.570 0.084 0.000 2.252 289 I HA -0.237 3.934 4.170 0.001 0.000 0.245 289 I C 2.544 178.782 176.117 0.202 0.000 1.102 289 I CA 1.091 62.474 61.300 0.139 0.000 1.385 289 I CB -0.359 37.725 38.000 0.140 0.000 1.064 289 I HN 0.203 nan 8.210 nan 0.000 0.414 290 A N 0.846 123.744 122.820 0.129 0.000 1.883 290 A HA -0.221 4.100 4.320 0.001 0.000 0.217 290 A C 2.545 180.198 177.584 0.115 0.000 1.186 290 A CA 2.021 54.126 52.037 0.114 0.000 0.624 290 A CB -0.927 18.103 19.000 0.050 0.000 0.822 290 A HN 0.434 nan 8.150 nan 0.000 0.444 291 A N -0.222 122.643 122.820 0.074 0.000 1.940 291 A HA 0.137 4.458 4.320 0.001 0.000 0.219 291 A C 2.451 180.058 177.584 0.037 0.000 1.176 291 A CA 2.092 54.158 52.037 0.050 0.000 0.631 291 A CB -0.984 18.036 19.000 0.034 0.000 0.814 291 A HN 1.167 nan 8.150 nan 0.000 0.446 292 A N -1.775 121.060 122.820 0.025 0.000 2.070 292 A HA -0.149 4.172 4.320 0.001 0.000 0.220 292 A C 1.751 179.244 177.584 -0.152 0.000 1.159 292 A CA 1.333 53.331 52.037 -0.065 0.000 0.656 292 A CB -0.684 18.257 19.000 -0.098 0.000 0.800 292 A HN 0.681 nan 8.150 nan 0.000 0.453 293 H N -1.396 117.686 119.070 0.020 0.000 2.549 293 H HA 0.260 4.817 4.556 0.001 0.000 0.279 293 H C 1.423 176.758 175.328 0.011 0.000 1.018 293 H CA 0.452 56.512 56.048 0.019 0.000 1.175 293 H CB 0.129 29.905 29.762 0.024 0.000 1.485 293 H HN 0.594 nan 8.280 nan 0.000 0.543 294 G N 1.566 110.418 108.800 0.088 0.000 2.198 294 G HA2 -0.260 3.701 3.960 0.001 0.000 0.257 294 G HA3 -0.260 3.701 3.960 0.001 0.000 0.257 294 G C -0.059 174.872 174.900 0.052 0.000 1.042 294 G CA 0.112 45.245 45.100 0.055 0.000 0.791 294 G HN 0.264 nan 8.290 nan 0.000 0.502 295 L N 0.239 121.498 121.223 0.060 0.000 2.334 295 L HA 0.718 5.059 4.340 0.001 0.000 0.276 295 L C 1.227 178.108 176.870 0.018 0.000 1.014 295 L CA -1.334 53.523 54.840 0.029 0.000 0.815 295 L CB 1.609 43.682 42.059 0.023 0.000 1.268 295 L HN 0.368 nan 8.230 nan 0.000 0.428 296 M N 1.580 121.179 119.600 -0.001 0.000 2.197 296 M HA 0.790 5.271 4.480 0.001 0.000 0.305 296 M C -0.447 175.846 176.300 -0.010 0.000 1.162 296 M CA -0.186 55.116 55.300 0.002 0.000 1.099 296 M CB 1.126 33.731 32.600 0.007 0.000 1.430 296 M HN 0.600 nan 8.290 nan 0.000 0.481 297 A N 1.242 124.070 122.820 0.014 0.000 2.414 297 A HA 0.737 5.057 4.320 0.001 0.000 0.306 297 A C -2.016 175.617 177.584 0.082 0.000 1.054 297 A CA -0.538 51.511 52.037 0.021 0.000 0.724 297 A CB 1.346 20.359 19.000 0.021 0.000 1.267 297 A HN 0.865 nan 8.150 nan 0.000 0.418 298 Y N 0.818 121.057 120.300 -0.102 0.000 2.499 298 Y HA 0.594 5.145 4.550 0.001 0.000 0.347 298 Y C 0.481 176.328 175.900 -0.088 0.000 0.987 298 Y CA -0.707 57.341 58.100 -0.086 0.000 1.044 298 Y CB 2.006 40.377 38.460 -0.149 0.000 1.245 298 Y HN 0.801 nan 8.280 nan 0.000 0.461 299 G N 3.443 111.820 108.800 -0.705 0.000 2.915 299 G HA2 0.436 4.397 3.960 0.001 0.000 0.298 299 G HA3 0.436 4.397 3.960 0.001 0.000 0.298 299 G C 0.214 174.500 174.900 -1.023 0.000 0.837 299 G CA 0.043 44.734 45.100 -0.682 0.000 1.752 299 G HN 0.985 nan 8.290 nan 0.000 0.526 300 G N 1.197 109.596 108.800 -0.670 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 -0.463 174.309 174.900 -0.213 0.000 1.236 300 G CA -0.183 44.660 45.100 -0.429 0.000 0.958 300 G HN 0.656 nan 8.290 nan 0.000 0.512 301 D N -1.823 118.498 120.400 -0.132 0.000 2.639 301 D HA 0.339 4.980 4.640 0.001 0.000 0.271 301 D C -0.252 175.961 176.300 -0.146 0.000 1.254 301 D CA -0.647 53.338 54.000 -0.026 0.000 0.810 301 D CB 0.848 41.742 40.800 0.157 0.000 1.351 301 D HN 0.177 nan 8.370 nan 0.000 0.427 302 M N -0.523 119.007 119.600 -0.117 0.000 2.634 302 M HA 0.406 4.887 4.480 0.001 0.000 0.251 302 M C -0.026 176.106 176.300 -0.281 0.000 1.092 302 M CA -0.593 54.593 55.300 -0.189 0.000 1.015 302 M CB -0.290 32.311 32.600 0.002 0.000 1.427 302 M HN 0.354 nan 8.290 nan 0.000 0.580 303 F N 1.925 121.833 119.950 -0.069 0.000 2.619 303 F HA 0.151 4.679 4.527 0.001 0.000 0.350 303 F C 0.918 176.741 175.800 0.037 0.000 1.259 303 F CA -0.277 57.703 58.000 -0.032 0.000 1.204 303 F CB -0.506 38.533 39.000 0.066 0.000 1.556 303 F HN 0.331 nan 8.300 nan 0.000 0.650 304 E N 0.862 121.109 120.200 0.078 0.000 2.259 304 E HA 0.879 5.229 4.350 0.001 0.000 0.257 304 E C -0.656 175.804 176.600 -0.234 0.000 0.998 304 E CA -1.311 55.064 56.400 -0.041 0.000 0.866 304 E CB 1.608 31.255 29.700 -0.089 0.000 1.220 304 E HN 0.295 nan 8.360 nan 0.000 0.415 305 A N 0.056 122.639 122.820 -0.396 0.000 2.468 305 A HA 0.594 4.915 4.320 0.001 0.000 0.277 305 A C 1.138 178.174 177.584 -0.914 0.000 1.203 305 A CA -0.133 51.594 52.037 -0.517 0.000 0.932 305 A CB 0.298 19.136 19.000 -0.271 0.000 1.438 305 A HN 0.716 nan 8.150 nan 0.000 0.468 306 G N -0.987 107.444 108.800 -0.615 0.000 2.450 306 G HA2 -0.095 3.866 3.960 0.001 0.000 0.220 306 G HA3 -0.095 3.866 3.960 0.001 0.000 0.220 306 G C 1.257 175.890 174.900 -0.445 0.000 1.130 306 G CA 1.386 46.147 45.100 -0.565 0.000 0.760 306 G HN 0.531 nan 8.290 nan 0.000 0.557 307 L N 1.303 122.336 121.223 -0.316 0.000 2.017 307 L HA 0.148 4.488 4.340 0.001 0.000 0.208 307 L C 3.094 179.837 176.870 -0.212 0.000 1.073 307 L CA 2.083 56.804 54.840 -0.197 0.000 0.745 307 L CB -0.801 41.174 42.059 -0.140 0.000 0.894 307 L HN 0.238 nan 8.230 nan 0.000 0.432 308 A N -1.712 120.941 122.820 -0.278 0.000 1.930 308 A HA -0.233 4.088 4.320 0.001 0.000 0.217 308 A C 2.140 179.496 177.584 -0.380 0.000 1.175 308 A CA 1.685 53.574 52.037 -0.247 0.000 0.627 308 A CB -1.020 17.859 19.000 -0.200 0.000 0.815 308 A HN 0.697 nan 8.150 nan 0.000 0.443 309 H N -0.509 118.154 119.070 -0.678 0.000 2.352 309 H HA -0.067 4.490 4.556 0.001 0.000 0.299 309 H C 1.979 176.771 175.328 -0.894 0.000 1.097 309 H CA 1.197 56.528 56.048 -1.196 0.000 1.311 309 H CB -0.128 28.653 29.762 -1.634 0.000 1.377 309 H HN 0.370 nan 8.280 nan 0.000 0.504 310 L N 0.255 121.277 121.223 -0.334 0.000 2.046 310 L HA -0.177 4.164 4.340 0.001 0.000 0.208 310 L C 2.937 179.871 176.870 0.107 0.000 1.077 310 L CA 0.772 55.638 54.840 0.044 0.000 0.747 310 L CB -0.444 41.703 42.059 0.147 0.000 0.896 310 L HN 0.324 nan 8.230 nan 0.000 0.432 311 A N 0.344 123.156 122.820 -0.014 0.000 1.883 311 A HA -0.154 4.167 4.320 0.001 0.000 0.217 311 A C 2.396 179.990 177.584 0.016 0.000 1.186 311 A CA 1.854 53.910 52.037 0.033 0.000 0.624 311 A CB -1.316 17.672 19.000 -0.020 0.000 0.822 311 A HN 0.449 nan 8.150 nan 0.000 0.444 312 G N -1.447 107.242 108.800 -0.185 0.000 2.422 312 G HA2 -0.113 3.848 3.960 0.001 0.000 0.218 312 G HA3 -0.113 3.848 3.960 0.001 0.000 0.218 312 G C 1.542 176.499 174.900 0.095 0.000 1.146 312 G CA 1.612 46.644 45.100 -0.113 0.000 0.769 312 G HN 0.438 nan 8.290 nan 0.000 0.547 313 T N 0.077 114.625 114.554 -0.011 0.000 2.777 313 T HA -0.062 4.288 4.350 0.001 0.000 0.266 313 T C 2.087 176.856 174.700 0.115 0.000 1.040 313 T CA 1.026 63.237 62.100 0.184 0.000 1.141 313 T CB -0.333 68.643 68.868 0.181 0.000 0.868 313 T HN 0.345 nan 8.240 nan 0.000 0.444 314 H N 0.882 120.055 119.070 0.173 0.000 2.387 314 H HA -0.044 4.513 4.556 0.001 0.000 0.299 314 H C 2.395 177.837 175.328 0.190 0.000 1.090 314 H CA 1.859 58.044 56.048 0.229 0.000 1.332 314 H CB -0.271 29.616 29.762 0.207 0.000 1.386 314 H HN 0.447 nan 8.280 nan 0.000 0.516 315 M N 0.212 119.961 119.600 0.249 0.000 2.099 315 M HA -0.051 4.430 4.480 0.001 0.000 0.262 315 M C 2.010 178.396 176.300 0.144 0.000 1.067 315 M CA 1.648 57.055 55.300 0.178 0.000 1.124 315 M CB -0.804 31.878 32.600 0.137 0.000 1.353 315 M HN 0.038 nan 8.290 nan 0.000 0.410 316 I N 0.958 121.615 120.570 0.144 0.000 2.394 316 I HA -0.155 4.015 4.170 0.001 0.000 0.251 316 I C 2.696 178.849 176.117 0.060 0.000 1.136 316 I CA 0.957 62.316 61.300 0.098 0.000 1.425 316 I CB -0.799 37.268 38.000 0.111 0.000 1.079 316 I HN 0.544 nan 8.210 nan 0.000 0.425 317 A N 0.731 123.586 122.820 0.059 0.000 1.978 317 A HA -0.088 4.233 4.320 0.001 0.000 0.220 317 A C 2.250 179.822 177.584 -0.020 0.000 1.170 317 A CA 1.837 53.855 52.037 -0.031 0.000 0.636 317 A CB -0.526 18.417 19.000 -0.095 0.000 0.810 317 A HN 0.428 nan 8.150 nan 0.000 0.448 318 A N -1.188 121.678 122.820 0.077 0.000 2.379 318 A HA 0.417 4.738 4.320 0.001 0.000 0.236 318 A C 0.516 178.140 177.584 0.066 0.000 1.272 318 A CA 0.540 52.631 52.037 0.090 0.000 0.886 318 A CB -0.147 18.958 19.000 0.175 0.000 0.962 318 A HN 0.200 nan 8.150 nan 0.000 0.504 319 T N 1.124 115.708 114.554 0.049 0.000 3.064 319 T HA 0.333 4.683 4.350 0.001 0.000 0.367 319 T C -2.336 172.379 174.700 0.025 0.000 1.202 319 T CA -0.934 61.191 62.100 0.042 0.000 1.133 319 T CB 1.555 70.453 68.868 0.051 0.000 1.074 319 T HN -0.003 nan 8.240 nan 0.000 0.519 320 P HA -0.089 nan 4.420 nan 0.000 0.218 320 P C 1.214 178.524 177.300 0.017 0.000 1.148 320 P CA 0.947 64.053 63.100 0.011 0.000 0.822 320 P CB 0.275 31.981 31.700 0.010 0.000 0.784 321 E N -0.706 119.507 120.200 0.023 0.000 2.265 321 E HA -0.065 4.286 4.350 0.001 0.000 0.196 321 E C 0.611 177.227 176.600 0.027 0.000 0.996 321 E CA 0.531 56.946 56.400 0.025 0.000 0.832 321 E CB -0.565 29.152 29.700 0.029 0.000 0.756 321 E HN 0.322 nan 8.360 nan 0.000 0.491 322 I N 1.623 122.208 120.570 0.025 0.000 2.294 322 I HA 0.035 4.206 4.170 0.001 0.000 0.295 322 I C 0.757 176.892 176.117 0.030 0.000 1.098 322 I CA 0.052 61.367 61.300 0.025 0.000 1.277 322 I CB 0.789 38.795 38.000 0.009 0.000 1.434 322 I HN 0.044 nan 8.210 nan 0.000 0.498 323 T N 2.530 117.113 114.554 0.049 0.000 3.040 323 T HA 0.265 4.615 4.350 0.001 0.000 0.266 323 T C 1.017 175.768 174.700 0.086 0.000 1.005 323 T CA -0.097 62.034 62.100 0.052 0.000 0.906 323 T CB 0.083 68.977 68.868 0.043 0.000 1.082 323 T HN 0.437 nan 8.240 nan 0.000 0.531 324 L N 1.662 122.975 121.223 0.149 0.000 2.629 324 L HA 0.481 4.821 4.340 0.001 0.000 0.230 324 L C 1.508 178.560 176.870 0.304 0.000 1.151 324 L CA 0.145 55.131 54.840 0.243 0.000 0.924 324 L CB -0.856 41.416 42.059 0.355 0.000 1.137 324 L HN 0.670 nan 8.230 nan 0.000 0.457 325 G N 0.024 108.917 108.800 0.154 0.000 2.627 325 G HA2 -0.200 3.760 3.960 0.001 0.000 0.214 325 G HA3 -0.200 3.760 3.960 0.001 0.000 0.214 325 G C -0.570 174.252 174.900 -0.130 0.000 1.331 325 G CA -0.584 44.553 45.100 0.063 0.000 0.891 325 G HN 0.378 nan 8.290 nan 0.000 0.539 326 C N -1.930 117.215 119.300 -0.258 0.000 3.236 326 C HA 0.931 5.392 4.460 0.001 0.000 0.312 326 C C 0.205 174.872 174.990 -0.538 0.000 1.374 326 C CA 0.156 58.760 59.018 -0.689 0.000 1.455 326 C CB 1.546 28.723 27.740 -0.939 0.000 1.834 326 C HN 1.449 nan 8.230 nan 0.000 0.460 327 E N 0.134 119.899 120.200 -0.725 0.000 3.167 327 E HA 0.280 4.630 4.350 0.001 0.000 0.210 327 E C -1.263 175.216 176.600 -0.202 0.000 1.004 327 E CA -0.356 55.907 56.400 -0.229 0.000 1.256 327 E CB -0.078 29.628 29.700 0.009 0.000 1.193 327 E HN 0.527 nan 8.360 nan 0.000 0.448 328 F N 2.221 122.055 119.950 -0.195 0.000 2.640 328 F HA 0.157 4.684 4.527 0.001 0.000 0.354 328 F C 0.594 176.131 175.800 -0.438 0.000 1.213 328 F CA -1.166 56.424 58.000 -0.684 0.000 1.314 328 F CB -0.771 37.828 39.000 -0.669 0.000 1.679 328 F HN 0.309 nan 8.300 nan 0.000 0.622 329 Y N -1.616 118.665 120.300 -0.032 0.000 2.507 329 Y HA 0.168 4.719 4.550 0.001 0.000 0.263 329 Y C 1.687 177.778 175.900 0.319 0.000 1.093 329 Y CA -0.047 58.172 58.100 0.198 0.000 1.285 329 Y CB -0.569 38.007 38.460 0.192 0.000 1.115 329 Y HN 0.138 nan 8.280 nan 0.000 0.533 330 Q N 2.031 121.644 119.800 -0.313 0.000 2.112 330 Q HA -0.152 4.189 4.340 0.001 0.000 0.206 330 Q C 2.538 178.718 176.000 0.301 0.000 0.987 330 Q CA 2.506 58.364 55.803 0.092 0.000 0.858 330 Q CB -0.612 28.160 28.738 0.057 0.000 0.905 330 Q HN 0.668 nan 8.270 nan 0.000 0.420 331 A N -0.315 122.726 122.820 0.368 0.000 1.933 331 A HA -0.176 4.144 4.320 0.001 0.000 0.218 331 A C 2.210 179.881 177.584 0.146 0.000 1.175 331 A CA 1.828 53.977 52.037 0.188 0.000 0.628 331 A CB -0.440 18.675 19.000 0.192 0.000 0.814 331 A HN 0.306 nan 8.150 nan 0.000 0.444 332 S N -2.108 113.675 115.700 0.137 0.000 2.388 332 S HA 0.047 4.517 4.470 0.001 0.000 0.223 332 S C 1.154 175.546 174.600 -0.345 0.000 1.034 332 S CA 1.066 59.155 58.200 -0.185 0.000 0.963 332 S CB -0.281 62.675 63.200 -0.408 0.000 0.827 332 S HN 0.705 nan 8.310 nan 0.000 0.481 333 Y N -1.517 118.960 120.300 0.295 0.000 2.527 333 Y HA 0.444 4.995 4.550 0.001 0.000 0.247 333 Y C 1.095 177.225 175.900 0.383 0.000 1.138 333 Y CA -0.765 57.511 58.100 0.293 0.000 1.228 333 Y CB 0.243 38.871 38.460 0.280 0.000 1.252 333 Y HN 0.236 nan 8.280 nan 0.000 0.531 334 F N -0.236 119.900 119.950 0.310 0.000 2.537 334 F HA 0.396 4.923 4.527 0.001 0.000 0.275 334 F C 0.311 176.187 175.800 0.128 0.000 0.947 334 F CA -0.203 57.947 58.000 0.250 0.000 1.238 334 F CB 0.060 39.252 39.000 0.320 0.000 1.071 334 F HN -0.329 nan 8.300 nan 0.000 0.749 335 L N 1.827 123.083 121.223 0.055 0.000 2.410 335 L HA 0.107 4.448 4.340 0.001 0.000 0.273 335 L C 1.216 178.025 176.870 -0.103 0.000 1.152 335 L CA -0.034 54.736 54.840 -0.116 0.000 0.855 335 L CB 0.460 42.488 42.059 -0.052 0.000 1.129 335 L HN 0.174 nan 8.230 nan 0.000 0.463 336 N N 1.985 120.594 118.700 -0.151 0.000 2.166 336 N HA -0.159 4.581 4.740 0.001 0.000 0.186 336 N C 0.175 175.654 175.510 -0.052 0.000 1.019 336 N CA 1.314 54.312 53.050 -0.086 0.000 0.856 336 N CB 0.383 38.821 38.487 -0.081 0.000 0.993 336 N HN 0.722 nan 8.380 nan 0.000 0.426 337 E N -0.850 119.297 120.200 -0.087 0.000 2.343 337 E HA 0.178 4.528 4.350 0.001 0.000 0.278 337 E C -1.882 174.659 176.600 -0.099 0.000 0.910 337 E CA -0.804 55.565 56.400 -0.051 0.000 0.757 337 E CB 1.205 30.922 29.700 0.028 0.000 1.218 337 E HN 0.070 nan 8.360 nan 0.000 0.435 338 D N 1.909 122.275 120.400 -0.057 0.000 2.432 338 D HA 0.259 4.900 4.640 0.001 0.000 0.258 338 D C 0.971 177.228 176.300 -0.072 0.000 1.146 338 D CA -0.396 53.556 54.000 -0.081 0.000 1.015 338 D CB 1.092 41.862 40.800 -0.051 0.000 1.107 338 D HN 0.537 nan 8.370 nan 0.000 0.529 339 I N -1.222 119.284 120.570 -0.108 0.000 3.956 339 I HA 0.270 4.441 4.170 0.001 0.000 0.333 339 I C -0.008 176.019 176.117 -0.149 0.000 1.302 339 I CA -0.297 60.936 61.300 -0.112 0.000 1.122 339 I CB -0.085 37.825 38.000 -0.151 0.000 1.013 339 I HN -0.006 nan 8.210 nan 0.000 0.405 340 L N 1.450 122.600 121.223 -0.122 0.000 2.439 340 L HA 0.281 4.621 4.340 0.001 0.000 0.261 340 L C 1.304 178.125 176.870 -0.081 0.000 1.153 340 L CA -0.151 54.618 54.840 -0.118 0.000 0.808 340 L CB 0.821 42.843 42.059 -0.061 0.000 1.126 340 L HN 0.137 nan 8.230 nan 0.000 0.460 341 E N -0.022 120.129 120.200 -0.081 0.000 2.285 341 E HA -0.041 4.310 4.350 0.001 0.000 0.194 341 E C 0.053 176.640 176.600 -0.022 0.000 0.997 341 E CA 0.788 57.157 56.400 -0.052 0.000 0.845 341 E CB 0.178 29.849 29.700 -0.049 0.000 0.782 341 E HN 0.753 nan 8.360 nan 0.000 0.491 342 T N -0.552 113.997 114.554 -0.008 0.000 2.886 342 T HA 0.410 4.761 4.350 0.001 0.000 0.292 342 T C -2.928 171.793 174.700 0.034 0.000 1.012 342 T CA -2.471 59.637 62.100 0.012 0.000 0.982 342 T CB 1.945 70.825 68.868 0.020 0.000 1.018 342 T HN -0.312 nan 8.240 nan 0.000 0.451 343 P HA 0.103 nan 4.420 nan 0.000 0.263 343 P C -0.638 176.732 177.300 0.116 0.000 1.175 343 P CA -0.326 62.812 63.100 0.063 0.000 0.761 343 P CB 0.068 31.786 31.700 0.029 0.000 0.794 344 F N 4.314 124.269 119.950 0.008 0.000 2.494 344 F HA 0.121 4.649 4.527 0.002 0.000 0.369 344 F C 0.740 176.559 175.800 0.032 0.000 1.098 344 F CA -0.492 57.528 58.000 0.033 0.000 1.154 344 F CB 0.023 39.070 39.000 0.079 0.000 1.103 344 F HN 0.178 nan 8.300 nan 0.000 0.549 345 R N 5.166 125.445 120.500 -0.368 0.000 2.404 345 R HA 0.383 4.724 4.340 0.001 0.000 0.315 345 R C -1.143 174.876 176.300 -0.470 0.000 1.032 345 R CA -0.211 55.687 56.100 -0.337 0.000 0.992 345 R CB 0.481 30.663 30.300 -0.198 0.000 0.959 345 R HN 0.451 nan 8.270 nan 0.000 0.428 346 V N 3.683 123.438 119.914 -0.265 0.000 2.447 346 V HA 0.203 4.324 4.120 0.001 0.000 0.292 346 V C -0.447 175.602 176.094 -0.075 0.000 1.021 346 V CA -0.710 61.485 62.300 -0.175 0.000 0.850 346 V CB 1.751 33.518 31.823 -0.094 0.000 1.005 346 V HN 0.750 nan 8.190 nan 0.000 0.426 347 E N 3.256 123.422 120.200 -0.056 0.000 2.165 347 E HA 0.677 5.028 4.350 0.001 0.000 0.266 347 E C 0.402 177.003 176.600 0.002 0.000 0.889 347 E CA -0.293 56.094 56.400 -0.022 0.000 0.756 347 E CB 1.837 31.519 29.700 -0.030 0.000 1.131 347 E HN 1.062 nan 8.360 nan 0.000 0.411 348 A N 3.268 126.103 122.820 0.024 0.000 2.687 348 A HA -0.183 4.137 4.320 0.001 0.000 0.299 348 A C 1.227 178.839 177.584 0.047 0.000 1.497 348 A CA 0.985 53.044 52.037 0.036 0.000 0.751 348 A CB -2.300 16.713 19.000 0.021 0.000 1.048 348 A HN 1.353 nan 8.150 nan 0.000 0.464 349 G N -2.278 106.563 108.800 0.068 0.000 2.168 349 G HA2 -0.173 3.787 3.960 0.001 0.000 0.257 349 G HA3 -0.173 3.787 3.960 0.001 0.000 0.257 349 G C -0.180 174.749 174.900 0.049 0.000 0.997 349 G CA 0.934 46.081 45.100 0.080 0.000 0.708 349 G HN 1.611 nan 8.290 nan 0.000 0.520 350 Q N -0.135 119.678 119.800 0.021 0.000 2.330 350 Q HA 0.579 4.920 4.340 0.001 0.000 0.269 350 Q C 0.071 176.049 176.000 -0.036 0.000 1.022 350 Q CA -0.829 54.973 55.803 -0.001 0.000 0.796 350 Q CB 2.407 31.140 28.738 -0.009 0.000 1.271 350 Q HN 0.194 nan 8.270 nan 0.000 0.450 351 V N 3.439 123.333 119.914 -0.032 0.000 2.637 351 V HA 0.117 4.238 4.120 0.001 0.000 0.296 351 V C 0.465 176.492 176.094 -0.111 0.000 1.046 351 V CA -0.138 62.103 62.300 -0.100 0.000 1.066 351 V CB 0.470 32.318 31.823 0.043 0.000 0.968 351 V HN 0.574 nan 8.190 nan 0.000 0.483 352 I N 5.275 125.732 120.570 -0.189 0.000 2.331 352 I HA 0.234 4.405 4.170 0.001 0.000 0.292 352 I C 0.184 176.235 176.117 -0.109 0.000 0.998 352 I CA -0.366 60.857 61.300 -0.128 0.000 1.267 352 I CB 1.389 39.318 38.000 -0.119 0.000 1.386 352 I HN 0.241 nan 8.210 nan 0.000 0.476 353 V N 9.433 129.295 119.914 -0.086 0.000 2.439 353 V HA 0.135 4.256 4.120 0.001 0.000 0.271 353 V C -1.879 174.215 176.094 0.000 0.000 1.040 353 V CA -1.152 61.091 62.300 -0.095 0.000 1.002 353 V CB 0.432 32.150 31.823 -0.174 0.000 1.000 353 V HN 0.609 nan 8.190 nan 0.000 0.477 354 P HA 0.167 nan 4.420 nan 0.000 0.269 354 P C 0.030 177.564 177.300 0.389 0.000 1.215 354 P CA -0.055 63.151 63.100 0.177 0.000 0.780 354 P CB 0.662 32.490 31.700 0.214 0.000 0.898 355 D N 0.368 120.956 120.400 0.313 0.000 2.469 355 D HA 0.113 4.754 4.640 0.001 0.000 0.213 355 D C 1.189 177.591 176.300 0.169 0.000 1.135 355 D CA 0.213 54.435 54.000 0.370 0.000 0.834 355 D CB 0.415 41.401 40.800 0.310 0.000 1.009 355 D HN 0.420 nan 8.370 nan 0.000 0.507 356 G N 2.129 111.010 108.800 0.134 0.000 2.653 356 G HA2 0.257 4.218 3.960 0.001 0.000 0.265 356 G HA3 0.257 4.218 3.960 0.001 0.000 0.265 356 G C -2.353 172.550 174.900 0.005 0.000 1.237 356 G CA -0.700 44.438 45.100 0.063 0.000 0.946 356 G HN -0.089 nan 8.290 nan 0.000 0.522 357 P HA 0.284 nan 4.420 nan 0.000 0.271 357 P C 0.885 178.148 177.300 -0.061 0.000 1.218 357 P CA 1.089 64.153 63.100 -0.059 0.000 0.780 357 P CB 0.879 32.557 31.700 -0.037 0.000 0.901 358 G N 2.153 110.881 108.800 -0.120 0.000 2.564 358 G HA2 -0.320 3.641 3.960 0.001 0.000 0.273 358 G HA3 -0.320 3.641 3.960 0.001 0.000 0.273 358 G C 0.844 175.629 174.900 -0.191 0.000 1.242 358 G CA 0.215 45.236 45.100 -0.130 0.000 0.951 358 G HN 0.458 nan 8.290 nan 0.000 0.564 359 L N 1.581 122.740 121.223 -0.106 0.000 2.362 359 L HA 0.262 4.602 4.340 0.001 0.000 0.219 359 L C 2.584 179.592 176.870 0.230 0.000 1.134 359 L CA 1.631 56.444 54.840 -0.044 0.000 0.807 359 L CB -0.529 41.558 42.059 0.046 0.000 0.927 359 L HN 2.080 nan 8.230 nan 0.000 0.447 360 G N -1.007 107.881 108.800 0.146 0.000 2.179 360 G HA2 -0.069 3.891 3.960 0.001 0.000 0.220 360 G HA3 -0.069 3.891 3.960 0.001 0.000 0.220 360 G C 0.096 175.071 174.900 0.124 0.000 0.990 360 G CA -0.120 45.086 45.100 0.176 0.000 0.646 360 G HN 0.654 nan 8.290 nan 0.000 0.517 361 A N -0.826 122.054 122.820 0.099 0.000 2.601 361 A HA 0.863 5.184 4.320 0.001 0.000 0.291 361 A C -0.541 177.058 177.584 0.025 0.000 1.075 361 A CA -0.490 51.582 52.037 0.059 0.000 0.671 361 A CB 1.068 20.107 19.000 0.066 0.000 1.277 361 A HN 0.512 nan 8.150 nan 0.000 0.417 362 R N 0.118 120.603 120.500 -0.025 0.000 2.732 362 R HA 0.715 5.055 4.340 0.001 0.000 0.278 362 R C 0.030 176.143 176.300 -0.312 0.000 0.976 362 R CA -0.386 55.654 56.100 -0.100 0.000 0.963 362 R CB 2.127 32.418 30.300 -0.014 0.000 1.150 362 R HN 1.001 nan 8.270 nan 0.000 0.478 363 A N 1.130 123.490 122.820 -0.766 0.000 2.371 363 A HA 0.083 4.404 4.320 0.001 0.000 0.257 363 A C -0.511 176.746 177.584 -0.545 0.000 1.089 363 A CA -0.249 51.293 52.037 -0.825 0.000 0.794 363 A CB 0.377 18.486 19.000 -1.484 0.000 1.029 363 A HN 0.726 nan 8.150 nan 0.000 0.488 364 D N 2.262 122.451 120.400 -0.352 0.000 2.365 364 D HA 0.398 5.039 4.640 0.001 0.000 0.237 364 D C -1.727 174.434 176.300 -0.231 0.000 1.190 364 D CA -1.586 52.284 54.000 -0.218 0.000 0.867 364 D CB 0.988 41.706 40.800 -0.135 0.000 1.050 364 D HN 0.146 nan 8.370 nan 0.000 0.491 365 P HA -0.209 nan 4.420 nan 0.000 0.217 365 P C 0.684 177.915 177.300 -0.115 0.000 1.151 365 P CA 1.269 64.286 63.100 -0.138 0.000 0.849 365 P CB 0.224 31.925 31.700 0.002 0.000 0.787 366 E N -0.403 119.748 120.200 -0.081 0.000 2.072 366 E HA -0.155 4.196 4.350 0.001 0.000 0.191 366 E C 1.929 178.487 176.600 -0.070 0.000 0.985 366 E CA 0.970 57.333 56.400 -0.061 0.000 0.801 366 E CB -0.305 29.357 29.700 -0.063 0.000 0.750 366 E HN 0.349 nan 8.360 nan 0.000 0.452 367 K N 0.684 121.037 120.400 -0.079 0.000 2.097 367 K HA -0.070 4.251 4.320 0.001 0.000 0.205 367 K C 2.272 178.870 176.600 -0.004 0.000 1.050 367 K CA 0.739 57.023 56.287 -0.004 0.000 0.938 367 K CB -0.095 32.434 32.500 0.049 0.000 0.718 367 K HN 0.122 nan 8.250 nan 0.000 0.442 368 L N 0.805 121.909 121.223 -0.198 0.000 2.046 368 L HA -0.199 4.142 4.340 0.001 0.000 0.208 368 L C 2.534 179.286 176.870 -0.197 0.000 1.077 368 L CA 1.155 55.760 54.840 -0.392 0.000 0.747 368 L CB -0.369 41.033 42.059 -1.095 0.000 0.896 368 L HN 0.173 nan 8.230 nan 0.000 0.432 369 E N -0.254 119.894 120.200 -0.085 0.000 2.106 369 E HA -0.254 4.097 4.350 0.001 0.000 0.192 369 E C 2.080 178.717 176.600 0.061 0.000 0.984 369 E CA 1.364 57.818 56.400 0.090 0.000 0.806 369 E CB -0.092 29.670 29.700 0.104 0.000 0.750 369 E HN 0.451 nan 8.360 nan 0.000 0.458 370 H N -1.293 117.702 119.070 -0.125 0.000 2.357 370 H HA -0.089 4.468 4.556 0.001 0.000 0.301 370 H C 0.885 176.046 175.328 -0.278 0.000 1.082 370 H CA 1.869 57.761 56.048 -0.261 0.000 1.342 370 H CB -0.201 29.279 29.762 -0.469 0.000 1.389 370 H HN 0.225 nan 8.280 nan 0.000 0.511 371 Y N -0.015 120.212 120.300 -0.122 0.000 2.466 371 Y HA 0.433 4.984 4.550 0.001 0.000 0.272 371 Y C 1.047 176.899 175.900 -0.080 0.000 1.169 371 Y CA 0.181 58.181 58.100 -0.166 0.000 1.285 371 Y CB -0.323 38.090 38.460 -0.079 0.000 1.078 371 Y HN 0.249 nan 8.280 nan 0.000 0.523 372 A N 0.565 123.448 122.820 0.106 0.000 2.440 372 A HA 0.387 4.708 4.320 0.001 0.000 0.251 372 A C 1.226 178.828 177.584 0.030 0.000 1.089 372 A CA 0.169 52.294 52.037 0.147 0.000 0.779 372 A CB 0.294 19.477 19.000 0.306 0.000 1.022 372 A HN 0.304 nan 8.150 nan 0.000 0.492 373 V N -0.125 119.757 119.914 -0.054 0.000 3.660 373 V HA 0.465 4.585 4.120 0.001 0.000 0.276 373 V C 0.542 176.549 176.094 -0.144 0.000 1.317 373 V CA 0.663 62.868 62.300 -0.158 0.000 1.097 373 V CB -0.895 30.730 31.823 -0.329 0.000 0.863 373 V HN 0.874 nan 8.190 nan 0.000 0.438 374 R N 1.095 121.554 120.500 -0.067 0.000 2.644 374 R HA 0.586 4.926 4.340 0.001 0.000 0.257 374 R C -1.239 175.106 176.300 0.075 0.000 1.082 374 R CA -0.501 55.561 56.100 -0.064 0.000 0.927 374 R CB 1.831 31.990 30.300 -0.234 0.000 1.258 374 R HN 0.602 nan 8.270 nan 0.000 0.459 375 R N 0.000 120.541 120.500 0.069 0.000 2.786 375 R HA 0.000 4.341 4.340 0.001 0.000 0.208 375 R CA 0.000 56.127 56.100 0.045 0.000 0.921 375 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 375 R HN 0.000 nan 8.270 nan 0.000 0.535