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 1ltx_1_R DATA FIRST_RESID 2 DATA SEQUENCE ADNLPSDFDV IVIGTGLPES IIAAACSRSG QRVLHVDSRS YYGGNWASFS DATA SEQUENCE FSGLLSWLKE YQENXXXXTE NSMWQEQILE NEEAIPLSSK DKTIQHVEVF DATA SEQUENCE CYASQDXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXKNR ITYSQIIKEG RRFNIDLVSK LLYSRGLLID LLIKSNVSRY DATA SEQUENCE AEFKNITRIL AFREGTVEQV PCSRADVFNS KQLTMVEKRM LMKFLTFCVE DATA SEQUENCE YEEHPDEYRA YEGTTFSEYL KTQKLTPNLQ YFVLHSIAMT SXXTSCTVDG DATA SEQUENCE LKATKKFLQC LGRYGNTPFL FPLYGQGELP QCFCRMCAVF GGIYCLRHSV DATA SEQUENCE QCLVVDKESR KCKAVIDQFG QRIISKHFII EDSYLSENTC SRVQYRQISR DATA SEQUENCE AVLITDGSVL KTDADQQVSI LTVPAEEPGS FAVRVIELCS STMTCMKGTY DATA SEQUENCE LVHLTCMSSK TAREDLERVV QKLFTPYTEI EXXXXXXEKP RLLWALYFNM DATA SEQUENCE RDSSDISRDC YNDLPSNVYV CSGPDSGLGN DNAVKQAETL FQQICPNEDF DATA SEQUENCE XXXXXXPEDI VLD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.567 177.584 -0.028 0.000 1.274 2 A CA 0.000 52.082 52.037 0.075 0.000 0.836 2 A CB 0.000 19.113 19.000 0.188 0.000 0.831 3 D N -0.156 120.052 120.400 -0.319 0.000 2.342 3 D HA 0.270 4.913 4.640 0.006 0.000 0.221 3 D C 0.159 176.324 176.300 -0.224 0.000 1.101 3 D CA 0.503 54.137 54.000 -0.610 0.000 0.837 3 D CB -0.344 39.934 40.800 -0.871 0.000 0.938 3 D HN 0.336 nan 8.370 nan 0.000 0.508 4 N N 0.044 118.695 118.700 -0.081 0.000 2.620 4 N HA 0.169 4.912 4.740 0.006 0.000 0.277 4 N C -1.088 174.447 175.510 0.042 0.000 1.726 4 N CA -0.305 52.736 53.050 -0.015 0.000 0.840 4 N CB 0.221 38.692 38.487 -0.027 0.000 1.379 4 N HN -0.030 nan 8.380 nan 0.000 0.506 5 L N 0.609 121.887 121.223 0.092 0.000 2.464 5 L HA 0.481 4.825 4.340 0.006 0.000 0.264 5 L C -1.491 175.482 176.870 0.171 0.000 1.199 5 L CA -1.527 53.409 54.840 0.159 0.000 0.818 5 L CB 0.117 42.292 42.059 0.194 0.000 1.102 5 L HN 0.202 nan 8.230 nan 0.000 0.473 6 P HA 0.040 nan 4.420 nan 0.000 0.272 6 P C -0.010 177.384 177.300 0.158 0.000 1.240 6 P CA -0.273 62.864 63.100 0.062 0.000 0.791 6 P CB 0.598 32.187 31.700 -0.185 0.000 0.978 7 S N -2.162 113.581 115.700 0.071 0.000 2.535 7 S HA 0.116 4.590 4.470 0.006 0.000 0.214 7 S C 0.289 174.960 174.600 0.118 0.000 0.980 7 S CA 0.082 58.352 58.200 0.116 0.000 0.907 7 S CB -0.228 63.014 63.200 0.071 0.000 0.790 7 S HN 0.407 nan 8.310 nan 0.000 0.510 8 D N -0.080 120.325 120.400 0.008 0.000 2.505 8 D HA 0.677 5.320 4.640 0.006 0.000 0.249 8 D C -1.478 174.686 176.300 -0.226 0.000 1.082 8 D CA -0.573 53.406 54.000 -0.036 0.000 0.839 8 D CB 1.210 41.957 40.800 -0.089 0.000 1.317 8 D HN 0.098 nan 8.370 nan 0.000 0.497 9 F N 0.892 120.813 119.950 -0.049 0.000 2.645 9 F HA 0.240 4.771 4.527 0.006 0.000 0.310 9 F C 0.999 176.739 175.800 -0.101 0.000 1.102 9 F CA -0.746 57.212 58.000 -0.071 0.000 0.952 9 F CB 2.014 40.958 39.000 -0.093 0.000 1.326 9 F HN 0.143 nan 8.300 nan 0.000 0.456 10 D N 0.280 120.750 120.400 0.117 0.000 2.183 10 D HA 0.073 4.716 4.640 0.006 0.000 0.205 10 D C -0.125 176.185 176.300 0.017 0.000 0.962 10 D CA 1.321 55.350 54.000 0.049 0.000 0.849 10 D CB 0.808 41.655 40.800 0.078 0.000 0.978 10 D HN 0.130 nan 8.370 nan 0.000 0.488 11 V N 0.302 120.226 119.914 0.017 0.000 2.969 11 V HA 0.409 4.533 4.120 0.006 0.000 0.304 11 V C -1.848 174.141 176.094 -0.175 0.000 1.192 11 V CA -0.832 61.418 62.300 -0.084 0.000 0.962 11 V CB 2.293 34.136 31.823 0.034 0.000 1.045 11 V HN -0.110 nan 8.190 nan 0.000 0.428 12 I N 6.238 126.629 120.570 -0.298 0.000 2.406 12 I HA 0.554 4.727 4.170 0.006 0.000 0.290 12 I C -0.671 175.344 176.117 -0.170 0.000 0.999 12 I CA -0.975 60.160 61.300 -0.274 0.000 1.124 12 I CB 2.052 39.895 38.000 -0.261 0.000 1.289 12 I HN 0.407 nan 8.210 nan 0.000 0.441 13 V N 7.362 127.153 119.914 -0.205 0.000 2.398 13 V HA 0.459 4.583 4.120 0.006 0.000 0.286 13 V C 0.018 176.084 176.094 -0.046 0.000 1.026 13 V CA -0.468 61.725 62.300 -0.179 0.000 0.868 13 V CB 1.885 33.386 31.823 -0.537 0.000 0.982 13 V HN 0.483 nan 8.190 nan 0.000 0.443 14 I N 4.363 124.893 120.570 -0.068 0.000 2.382 14 I HA 0.760 4.933 4.170 0.006 0.000 0.285 14 I C 0.530 176.504 176.117 -0.238 0.000 1.007 14 I CA -0.124 61.040 61.300 -0.227 0.000 1.142 14 I CB 1.448 39.246 38.000 -0.336 0.000 1.289 14 I HN 0.909 nan 8.210 nan 0.000 0.453 15 G N 3.296 111.994 108.800 -0.169 0.000 2.742 15 G HA2 -0.073 3.891 3.960 0.006 0.000 0.686 15 G HA3 -0.073 3.891 3.960 0.006 0.000 0.686 15 G C -0.189 174.861 174.900 0.250 0.000 1.220 15 G CA -0.358 44.812 45.100 0.116 0.000 0.783 15 G HN 0.677 nan 8.290 nan 0.000 0.646 16 T N -0.370 114.305 114.554 0.203 0.000 3.313 16 T HA 0.641 4.994 4.350 0.006 0.000 0.263 16 T C 1.171 176.009 174.700 0.231 0.000 0.983 16 T CA 0.835 63.046 62.100 0.186 0.000 0.963 16 T CB 0.602 69.515 68.868 0.075 0.000 1.141 16 T HN 1.749 nan 8.240 nan 0.000 0.526 17 G N 0.927 109.875 108.800 0.247 0.000 2.621 17 G HA2 0.447 4.411 3.960 0.006 0.000 0.271 17 G HA3 0.447 4.411 3.960 0.006 0.000 0.271 17 G C 0.818 175.529 174.900 -0.315 0.000 1.236 17 G CA -0.674 44.508 45.100 0.137 0.000 0.958 17 G HN 0.298 nan 8.290 nan 0.000 0.512 18 L N 1.450 121.988 121.223 -1.141 0.000 1.970 18 L HA -0.012 4.331 4.340 0.006 0.000 0.212 18 L C 0.327 176.832 176.870 -0.608 0.000 1.071 18 L CA 2.383 56.637 54.840 -0.977 0.000 0.751 18 L CB -1.011 40.082 42.059 -1.611 0.000 0.889 18 L HN 0.398 nan 8.230 nan 0.000 0.432 19 P HA -0.205 nan 4.420 nan 0.000 0.215 19 P C 1.249 178.460 177.300 -0.148 0.000 1.157 19 P CA 1.839 64.807 63.100 -0.220 0.000 0.874 19 P CB -0.070 31.610 31.700 -0.033 0.000 0.790 20 E N 0.080 120.247 120.200 -0.055 0.000 2.085 20 E HA -0.124 4.229 4.350 0.006 0.000 0.194 20 E C 2.339 178.898 176.600 -0.068 0.000 0.994 20 E CA 1.526 57.914 56.400 -0.019 0.000 0.801 20 E CB -0.853 28.919 29.700 0.120 0.000 0.743 20 E HN 0.204 nan 8.360 nan 0.000 0.453 21 S N 0.469 116.168 115.700 -0.001 0.000 2.356 21 S HA -0.142 4.331 4.470 0.006 0.000 0.223 21 S C 2.007 176.532 174.600 -0.124 0.000 1.032 21 S CA 0.992 59.238 58.200 0.077 0.000 1.005 21 S CB -0.290 62.961 63.200 0.085 0.000 0.867 21 S HN 0.181 nan 8.310 nan 0.000 0.449 22 I N 1.336 121.634 120.570 -0.453 0.000 2.091 22 I HA -0.199 3.974 4.170 0.006 0.000 0.239 22 I C 2.285 178.186 176.117 -0.360 0.000 1.061 22 I CA 1.084 61.988 61.300 -0.660 0.000 1.317 22 I CB -0.393 37.141 38.000 -0.777 0.000 1.031 22 I HN 0.261 nan 8.210 nan 0.000 0.401 23 I N 1.168 121.605 120.570 -0.222 0.000 2.315 23 I HA -0.294 3.879 4.170 0.006 0.000 0.251 23 I C 2.664 178.696 176.117 -0.142 0.000 1.125 23 I CA 1.887 63.115 61.300 -0.118 0.000 1.392 23 I CB -0.988 36.992 38.000 -0.034 0.000 1.065 23 I HN 0.212 nan 8.210 nan 0.000 0.424 24 A N 0.354 123.067 122.820 -0.177 0.000 1.898 24 A HA -0.101 4.223 4.320 0.006 0.000 0.216 24 A C 2.536 180.068 177.584 -0.087 0.000 1.181 24 A CA 1.784 53.713 52.037 -0.179 0.000 0.620 24 A CB -0.785 18.046 19.000 -0.281 0.000 0.819 24 A HN 0.458 nan 8.150 nan 0.000 0.442 25 A N -0.027 122.744 122.820 -0.081 0.000 1.873 25 A HA 0.185 4.508 4.320 0.006 0.000 0.215 25 A C 2.543 179.964 177.584 -0.270 0.000 1.186 25 A CA 2.095 54.074 52.037 -0.096 0.000 0.616 25 A CB -1.185 17.816 19.000 0.002 0.000 0.823 25 A HN 1.097 nan 8.150 nan 0.000 0.442 26 A N -0.734 121.825 122.820 -0.435 0.000 1.903 26 A HA -0.266 4.057 4.320 0.006 0.000 0.219 26 A C 2.298 179.690 177.584 -0.320 0.000 1.191 26 A CA 2.002 53.621 52.037 -0.698 0.000 0.638 26 A CB -1.425 16.891 19.000 -1.139 0.000 0.823 26 A HN 0.651 nan 8.150 nan 0.000 0.451 27 C N -1.022 118.249 119.300 -0.048 0.000 2.446 27 C HA 0.029 4.493 4.460 0.006 0.000 0.279 27 C C 3.218 178.234 174.990 0.044 0.000 1.366 27 C CA 1.002 60.101 59.018 0.136 0.000 1.763 27 C CB -1.222 26.581 27.740 0.105 0.000 1.929 27 C HN 0.619 nan 8.230 nan 0.000 0.509 28 S N 0.125 115.808 115.700 -0.029 0.000 2.362 28 S HA -0.068 4.405 4.470 0.006 0.000 0.221 28 S C 2.120 176.661 174.600 -0.098 0.000 1.032 28 S CA 0.789 59.002 58.200 0.022 0.000 0.973 28 S CB -0.263 62.996 63.200 0.098 0.000 0.849 28 S HN 0.532 nan 8.310 nan 0.000 0.465 29 R N 1.052 121.281 120.500 -0.453 0.000 2.193 29 R HA 0.051 4.395 4.340 0.006 0.000 0.229 29 R C 2.126 178.278 176.300 -0.245 0.000 1.110 29 R CA 0.684 56.304 56.100 -0.800 0.000 0.988 29 R CB -0.506 29.292 30.300 -0.836 0.000 0.871 29 R HN 0.311 nan 8.270 nan 0.000 0.458 30 S N -1.100 114.559 115.700 -0.069 0.000 2.593 30 S HA 0.070 4.544 4.470 0.006 0.000 0.217 30 S C 1.162 175.813 174.600 0.086 0.000 0.966 30 S CA 0.826 59.078 58.200 0.087 0.000 0.914 30 S CB 0.217 63.590 63.200 0.288 0.000 0.776 30 S HN 0.600 nan 8.310 nan 0.000 0.523 31 G N 0.368 109.219 108.800 0.085 0.000 2.213 31 G HA2 -0.181 3.783 3.960 0.006 0.000 0.236 31 G HA3 -0.181 3.783 3.960 0.006 0.000 0.236 31 G C -0.097 174.854 174.900 0.084 0.000 0.991 31 G CA -0.090 45.067 45.100 0.095 0.000 0.629 31 G HN 0.521 nan 8.290 nan 0.000 0.517 32 Q N 0.668 120.519 119.800 0.084 0.000 2.352 32 Q HA 0.355 4.698 4.340 0.006 0.000 0.260 32 Q C 0.500 176.555 176.000 0.091 0.000 0.976 32 Q CA 0.050 55.902 55.803 0.081 0.000 0.881 32 Q CB 0.718 29.507 28.738 0.085 0.000 1.235 32 Q HN 0.499 nan 8.270 nan 0.000 0.419 33 R N 1.071 121.622 120.500 0.086 0.000 2.216 33 R HA 0.282 4.626 4.340 0.006 0.000 0.332 33 R C 0.029 176.468 176.300 0.231 0.000 1.056 33 R CA -0.299 55.869 56.100 0.113 0.000 0.901 33 R CB 0.599 30.899 30.300 -0.001 0.000 1.039 33 R HN 0.405 nan 8.270 nan 0.000 0.456 34 V N 2.900 122.951 119.914 0.227 0.000 2.715 34 V HA 0.587 4.711 4.120 0.006 0.000 0.310 34 V C -1.172 174.933 176.094 0.019 0.000 1.054 34 V CA -1.119 61.255 62.300 0.123 0.000 0.928 34 V CB 1.850 33.661 31.823 -0.020 0.000 1.007 34 V HN 0.553 nan 8.190 nan 0.000 0.437 35 L N 5.116 126.121 121.223 -0.362 0.000 2.316 35 L HA 0.584 4.928 4.340 0.006 0.000 0.280 35 L C -0.602 175.997 176.870 -0.451 0.000 1.006 35 L CA -0.100 54.322 54.840 -0.697 0.000 0.836 35 L CB 0.882 42.047 42.059 -1.490 0.000 1.221 35 L HN 0.964 nan 8.230 nan 0.000 0.418 36 H N 4.839 123.536 119.070 -0.623 0.000 2.551 36 H HA 0.677 5.237 4.556 0.006 0.000 0.321 36 H C -0.837 174.195 175.328 -0.494 0.000 1.028 36 H CA -0.814 54.876 56.048 -0.596 0.000 1.215 36 H CB 1.366 30.590 29.762 -0.897 0.000 1.414 36 H HN 0.608 nan 8.280 nan 0.000 0.480 37 V N 2.135 121.927 119.914 -0.202 0.000 3.046 37 V HA 0.582 4.706 4.120 0.006 0.000 0.316 37 V C -0.753 175.209 176.094 -0.220 0.000 1.104 37 V CA -0.779 61.369 62.300 -0.254 0.000 1.006 37 V CB 2.211 33.870 31.823 -0.273 0.000 1.058 37 V HN 0.790 nan 8.190 nan 0.000 0.440 38 D N 0.701 120.995 120.400 -0.177 0.000 2.736 38 D HA 0.419 5.063 4.640 0.006 0.000 0.223 38 D C 0.400 176.678 176.300 -0.036 0.000 1.231 38 D CA -0.239 53.684 54.000 -0.129 0.000 0.818 38 D CB 2.776 43.477 40.800 -0.163 0.000 1.587 38 D HN 0.499 nan 8.370 nan 0.000 0.463 39 S N 1.219 116.984 115.700 0.108 0.000 2.377 39 S HA 0.032 4.505 4.470 0.006 0.000 0.223 39 S C 0.806 175.381 174.600 -0.040 0.000 1.030 39 S CA 0.464 58.720 58.200 0.093 0.000 0.970 39 S CB 0.074 63.415 63.200 0.235 0.000 0.830 39 S HN 0.370 nan 8.310 nan 0.000 0.473 40 R N 1.929 122.350 120.500 -0.131 0.000 2.861 40 R HA 0.057 4.400 4.340 0.006 0.000 0.268 40 R C 1.214 177.301 176.300 -0.355 0.000 1.027 40 R CA 0.562 56.425 56.100 -0.394 0.000 1.163 40 R CB 0.170 29.899 30.300 -0.952 0.000 1.060 40 R HN 0.318 nan 8.270 nan 0.000 0.483 41 S N -0.027 115.498 115.700 -0.292 0.000 2.614 41 S HA 0.150 4.623 4.470 0.006 0.000 0.230 41 S C -0.445 174.145 174.600 -0.016 0.000 0.952 41 S CA -0.419 57.726 58.200 -0.091 0.000 0.949 41 S CB -0.430 62.796 63.200 0.043 0.000 0.786 41 S HN 0.553 nan 8.310 nan 0.000 0.478 42 Y N -2.413 117.865 120.300 -0.037 0.000 2.644 42 Y HA 0.773 5.326 4.550 0.005 0.000 0.338 42 Y C -1.094 174.727 175.900 -0.132 0.000 1.119 42 Y CA -2.690 55.376 58.100 -0.056 0.000 1.060 42 Y CB 0.245 38.714 38.460 0.015 0.000 1.294 42 Y HN -0.048 nan 8.280 nan 0.000 0.472 43 Y N 0.459 120.897 120.300 0.229 0.000 2.320 43 Y HA 0.536 5.089 4.550 0.006 0.000 0.324 43 Y C 1.174 177.200 175.900 0.210 0.000 1.190 43 Y CA 0.703 58.879 58.100 0.127 0.000 1.215 43 Y CB 1.668 40.135 38.460 0.012 0.000 1.221 43 Y HN 1.034 nan 8.280 nan 0.000 0.486 44 G N 0.180 109.188 108.800 0.347 0.000 2.231 44 G HA2 0.006 3.970 3.960 0.006 0.000 0.206 44 G HA3 0.006 3.970 3.960 0.006 0.000 0.206 44 G C 0.805 175.978 174.900 0.454 0.000 0.996 44 G CA 0.003 45.311 45.100 0.346 0.000 0.645 44 G HN 1.562 nan 8.290 nan 0.000 0.498 45 G N 0.919 109.977 108.800 0.429 0.000 2.651 45 G HA2 -0.384 3.579 3.960 0.006 0.000 0.315 45 G HA3 -0.384 3.579 3.960 0.006 0.000 0.315 45 G C 0.633 175.799 174.900 0.443 0.000 1.258 45 G CA 1.200 46.563 45.100 0.439 0.000 1.002 45 G HN 1.295 nan 8.290 nan 0.000 0.551 46 N N 0.700 119.603 118.700 0.338 0.000 2.383 46 N HA 0.207 4.951 4.740 0.006 0.000 0.192 46 N C 1.062 176.560 175.510 -0.020 0.000 1.141 46 N CA 0.766 53.902 53.050 0.143 0.000 0.851 46 N CB -0.014 38.485 38.487 0.021 0.000 0.976 46 N HN 0.557 nan 8.380 nan 0.000 0.465 47 W N 0.526 121.912 121.300 0.143 0.000 3.177 47 W HA 0.492 5.156 4.660 0.006 0.000 0.309 47 W C 0.867 177.402 176.519 0.027 0.000 1.224 47 W CA -0.676 56.725 57.345 0.093 0.000 1.718 47 W CB -0.303 29.214 29.460 0.096 0.000 1.078 47 W HN -0.129 nan 8.180 nan 0.000 0.618 48 A N 0.980 123.918 122.820 0.197 0.000 2.577 48 A HA 0.248 4.571 4.320 0.006 0.000 0.233 48 A C 0.561 177.953 177.584 -0.320 0.000 1.076 48 A CA 0.553 52.520 52.037 -0.117 0.000 0.767 48 A CB 0.128 18.928 19.000 -0.334 0.000 1.017 48 A HN 0.023 nan 8.150 nan 0.000 0.511 49 S N -0.543 114.873 115.700 -0.473 0.000 2.537 49 S HA 0.797 5.271 4.470 0.006 0.000 0.301 49 S C -1.077 173.100 174.600 -0.704 0.000 1.092 49 S CA -0.408 57.588 58.200 -0.341 0.000 1.048 49 S CB 0.195 63.312 63.200 -0.139 0.000 1.053 49 S HN 0.445 nan 8.310 nan 0.000 0.501 50 F N 1.507 121.388 119.950 -0.116 0.000 2.578 50 F HA 0.421 4.951 4.527 0.006 0.000 0.311 50 F C 0.798 176.582 175.800 -0.027 0.000 1.094 50 F CA -0.742 57.171 58.000 -0.144 0.000 0.923 50 F CB 2.044 40.901 39.000 -0.238 0.000 1.230 50 F HN 0.642 nan 8.300 nan 0.000 0.450 51 S N 1.450 117.258 115.700 0.181 0.000 2.633 51 S HA 0.161 4.635 4.470 0.006 0.000 0.257 51 S C 0.787 175.468 174.600 0.134 0.000 1.265 51 S CA -0.307 58.002 58.200 0.181 0.000 0.980 51 S CB 0.355 63.641 63.200 0.143 0.000 1.017 51 S HN 0.615 nan 8.310 nan 0.000 0.577 52 F N 0.850 120.748 119.950 -0.087 0.000 2.186 52 F HA 0.010 4.541 4.527 0.006 0.000 0.299 52 F C 2.810 178.490 175.800 -0.199 0.000 1.090 52 F CA 1.590 59.401 58.000 -0.315 0.000 1.307 52 F CB -0.680 37.939 39.000 -0.635 0.000 1.019 52 F HN 0.658 nan 8.300 nan 0.000 0.489 53 S N -0.211 115.451 115.700 -0.063 0.000 2.371 53 S HA -0.063 4.411 4.470 0.006 0.000 0.224 53 S C 2.411 176.957 174.600 -0.090 0.000 1.029 53 S CA 1.327 59.475 58.200 -0.087 0.000 0.978 53 S CB -1.137 62.071 63.200 0.013 0.000 0.833 53 S HN 0.476 nan 8.310 nan 0.000 0.466 54 G N 1.390 110.194 108.800 0.007 0.000 2.432 54 G HA2 -0.132 3.831 3.960 0.006 0.000 0.219 54 G HA3 -0.132 3.831 3.960 0.006 0.000 0.219 54 G C 1.384 176.233 174.900 -0.084 0.000 1.135 54 G CA 1.090 46.251 45.100 0.101 0.000 0.767 54 G HN 0.504 nan 8.290 nan 0.000 0.550 55 L N -0.104 121.006 121.223 -0.188 0.000 2.044 55 L HA 0.163 4.506 4.340 0.006 0.000 0.205 55 L C 2.536 179.278 176.870 -0.213 0.000 1.075 55 L CA 1.114 55.756 54.840 -0.330 0.000 0.747 55 L CB -0.525 41.375 42.059 -0.266 0.000 0.903 55 L HN 0.076 nan 8.230 nan 0.000 0.435 56 L N -0.689 120.342 121.223 -0.321 0.000 2.081 56 L HA -0.205 4.139 4.340 0.006 0.000 0.212 56 L C 2.635 179.440 176.870 -0.108 0.000 1.080 56 L CA 1.736 56.450 54.840 -0.211 0.000 0.754 56 L CB -1.372 40.517 42.059 -0.282 0.000 0.893 56 L HN 0.272 nan 8.230 nan 0.000 0.433 57 S N -2.104 113.537 115.700 -0.099 0.000 2.371 57 S HA -0.216 4.258 4.470 0.006 0.000 0.224 57 S C 1.637 176.189 174.600 -0.081 0.000 1.029 57 S CA 1.028 59.191 58.200 -0.063 0.000 0.978 57 S CB -0.473 62.721 63.200 -0.009 0.000 0.833 57 S HN 0.621 nan 8.310 nan 0.000 0.466 58 W N 3.251 124.359 121.300 -0.320 0.000 2.335 58 W HA -0.188 4.475 4.660 0.005 0.000 0.311 58 W C 1.733 178.152 176.519 -0.167 0.000 1.213 58 W CA 1.679 58.810 57.345 -0.356 0.000 1.274 58 W CB -0.462 28.422 29.460 -0.960 0.000 1.148 58 W HN 0.340 nan 8.180 nan 0.000 0.498 59 L N 0.132 121.240 121.223 -0.192 0.000 2.313 59 L HA 0.164 4.508 4.340 0.006 0.000 0.214 59 L C 2.187 178.897 176.870 -0.267 0.000 1.119 59 L CA 2.025 56.644 54.840 -0.369 0.000 0.809 59 L CB -1.103 40.932 42.059 -0.039 0.000 0.933 59 L HN -0.043 nan 8.230 nan 0.000 0.449 60 K N 0.273 120.550 120.400 -0.204 0.000 2.103 60 K HA -0.137 4.186 4.320 0.006 0.000 0.204 60 K C 1.832 178.292 176.600 -0.234 0.000 1.052 60 K CA 1.131 57.316 56.287 -0.171 0.000 0.945 60 K CB 0.071 32.500 32.500 -0.119 0.000 0.722 60 K HN 0.255 nan 8.250 nan 0.000 0.443 61 E N -0.766 119.228 120.200 -0.344 0.000 2.511 61 E HA -0.054 4.299 4.350 0.006 0.000 0.196 61 E C -0.173 176.041 176.600 -0.643 0.000 1.066 61 E CA 0.593 56.721 56.400 -0.452 0.000 0.871 61 E CB 0.151 29.555 29.700 -0.493 0.000 0.863 61 E HN 0.382 nan 8.360 nan 0.000 0.520 62 Y N -1.168 118.899 120.300 -0.390 0.000 2.660 62 Y HA 0.275 4.829 4.550 0.006 0.000 0.254 62 Y C 1.248 176.982 175.900 -0.276 0.000 1.176 62 Y CA -0.116 57.759 58.100 -0.374 0.000 1.195 62 Y CB 0.823 38.953 38.460 -0.551 0.000 1.190 62 Y HN -0.002 nan 8.280 nan 0.000 0.535 63 Q N -0.907 118.808 119.800 -0.142 0.000 2.179 63 Q HA 0.014 4.358 4.340 0.006 0.000 0.244 63 Q C 1.235 177.167 176.000 -0.114 0.000 0.808 63 Q CA 0.033 55.766 55.803 -0.116 0.000 0.955 63 Q CB 0.791 29.460 28.738 -0.115 0.000 1.141 63 Q HN 0.283 nan 8.270 nan 0.000 0.485 64 E N 1.498 121.618 120.200 -0.134 0.000 2.021 64 E HA 0.005 4.359 4.350 0.006 0.000 0.189 64 E C 0.718 177.255 176.600 -0.105 0.000 0.980 64 E CA 1.079 57.409 56.400 -0.116 0.000 0.803 64 E CB 0.160 29.782 29.700 -0.129 0.000 0.766 64 E HN 0.394 nan 8.360 nan 0.000 0.449 71 E N 2.639 122.831 120.200 -0.014 0.000 2.417 71 E HA 0.313 4.666 4.350 0.006 0.000 0.261 71 E C 0.231 176.818 176.600 -0.022 0.000 1.000 71 E CA 0.229 56.619 56.400 -0.017 0.000 0.919 71 E CB 0.248 29.931 29.700 -0.028 0.000 0.955 71 E HN 0.600 nan 8.360 nan 0.000 0.455 72 N N 3.070 121.760 118.700 -0.017 0.000 2.261 72 N HA 0.018 4.761 4.740 0.006 0.000 0.241 72 N C -1.151 174.333 175.510 -0.044 0.000 1.374 72 N CA -0.143 52.894 53.050 -0.021 0.000 0.802 72 N CB 0.771 39.261 38.487 0.005 0.000 1.339 72 N HN 0.242 nan 8.380 nan 0.000 0.498 73 S N 1.998 117.628 115.700 -0.117 0.000 3.355 73 S HA -0.005 4.469 4.470 0.006 0.000 0.293 73 S C 1.612 175.907 174.600 -0.508 0.000 1.197 73 S CA 0.011 57.988 58.200 -0.372 0.000 1.117 73 S CB -0.203 62.757 63.200 -0.400 0.000 1.587 73 S HN 0.315 nan 8.310 nan 0.000 0.536 74 M N 0.961 120.328 119.600 -0.389 0.000 2.461 74 M HA 0.265 4.748 4.480 0.006 0.000 0.255 74 M C 1.317 177.478 176.300 -0.231 0.000 1.137 74 M CA 0.124 55.274 55.300 -0.251 0.000 1.086 74 M CB -0.757 31.795 32.600 -0.080 0.000 1.356 74 M HN 0.691 nan 8.290 nan 0.000 0.487 75 W N 1.378 122.673 121.300 -0.008 0.000 2.611 75 W HA -0.009 4.654 4.660 0.005 0.000 0.251 75 W C 0.977 177.494 176.519 -0.002 0.000 1.265 75 W CA 0.612 57.955 57.345 -0.003 0.000 1.295 75 W CB -1.385 28.071 29.460 -0.007 0.000 1.129 75 W HN 0.456 nan 8.180 nan 0.000 0.630 76 Q N 1.687 121.133 119.800 -0.590 0.000 2.135 76 Q HA -0.243 4.101 4.340 0.006 0.000 0.204 76 Q C 2.040 177.979 176.000 -0.102 0.000 0.981 76 Q CA 2.110 57.650 55.803 -0.439 0.000 0.856 76 Q CB -0.680 27.684 28.738 -0.623 0.000 0.902 76 Q HN 0.516 nan 8.270 nan 0.000 0.425 77 E N 0.973 121.122 120.200 -0.086 0.000 2.516 77 E HA -0.176 4.177 4.350 0.006 0.000 0.199 77 E C 1.225 177.843 176.600 0.030 0.000 1.069 77 E CA 0.678 57.062 56.400 -0.027 0.000 0.876 77 E CB 0.123 29.804 29.700 -0.033 0.000 0.843 77 E HN 0.464 nan 8.360 nan 0.000 0.530 78 Q N -0.041 119.809 119.800 0.082 0.000 2.317 78 Q HA 0.174 4.518 4.340 0.006 0.000 0.220 78 Q C 0.045 176.115 176.000 0.116 0.000 0.873 78 Q CA -0.305 55.562 55.803 0.107 0.000 0.936 78 Q CB 0.705 29.530 28.738 0.145 0.000 1.105 78 Q HN 0.241 nan 8.270 nan 0.000 0.520 79 I N 2.618 123.273 120.570 0.142 0.000 2.389 79 I HA -0.037 4.137 4.170 0.006 0.000 0.295 79 I C 0.500 176.662 176.117 0.076 0.000 1.117 79 I CA 0.094 61.473 61.300 0.132 0.000 1.317 79 I CB -0.660 37.453 38.000 0.189 0.000 1.431 79 I HN 0.183 nan 8.210 nan 0.000 0.521 80 L N 6.761 128.019 121.223 0.058 0.000 2.489 80 L HA -0.062 4.282 4.340 0.006 0.000 0.285 80 L C 1.891 178.781 176.870 0.034 0.000 1.259 80 L CA 0.592 55.456 54.840 0.040 0.000 0.828 80 L CB 0.374 42.453 42.059 0.033 0.000 1.094 80 L HN 0.549 nan 8.230 nan 0.000 0.524 81 E N 1.725 121.941 120.200 0.025 0.000 2.058 81 E HA -0.206 4.147 4.350 0.006 0.000 0.194 81 E C 0.994 177.606 176.600 0.019 0.000 0.997 81 E CA 1.465 57.877 56.400 0.020 0.000 0.801 81 E CB -0.511 29.198 29.700 0.015 0.000 0.746 81 E HN 0.682 nan 8.360 nan 0.000 0.450 82 N N 1.392 120.102 118.700 0.017 0.000 2.410 82 N HA 0.009 4.752 4.740 0.006 0.000 0.231 82 N C -0.342 175.176 175.510 0.013 0.000 1.172 82 N CA 0.140 53.199 53.050 0.014 0.000 0.849 82 N CB 0.189 38.682 38.487 0.011 0.000 1.116 82 N HN 0.165 nan 8.380 nan 0.000 0.485 83 E N -0.126 120.085 120.200 0.018 0.000 2.392 83 E HA 0.419 4.772 4.350 0.006 0.000 0.269 83 E C -1.064 175.549 176.600 0.023 0.000 0.924 83 E CA -0.710 55.698 56.400 0.015 0.000 0.784 83 E CB 1.980 31.691 29.700 0.019 0.000 1.292 83 E HN 0.204 nan 8.360 nan 0.000 0.447 84 E N 0.012 120.218 120.200 0.010 0.000 2.369 84 E HA 0.707 5.060 4.350 0.006 0.000 0.270 84 E C -1.450 175.151 176.600 0.001 0.000 0.909 84 E CA -0.999 55.413 56.400 0.019 0.000 0.775 84 E CB 2.184 31.887 29.700 0.004 0.000 1.270 84 E HN 0.431 nan 8.360 nan 0.000 0.445 85 A N 1.832 124.668 122.820 0.027 0.000 2.380 85 A HA 0.747 5.070 4.320 0.006 0.000 0.315 85 A C -0.920 176.613 177.584 -0.085 0.000 1.101 85 A CA -0.626 51.379 52.037 -0.052 0.000 0.771 85 A CB 0.751 19.760 19.000 0.014 0.000 1.287 85 A HN 0.558 nan 8.150 nan 0.000 0.436 86 I N 2.315 122.771 120.570 -0.191 0.000 2.466 86 I HA 0.276 4.449 4.170 0.006 0.000 0.279 86 I C -2.585 173.403 176.117 -0.215 0.000 1.033 86 I CA -1.945 59.267 61.300 -0.147 0.000 1.123 86 I CB 2.091 40.009 38.000 -0.135 0.000 1.237 86 I HN 0.350 nan 8.210 nan 0.000 0.460 87 P HA 0.214 nan 4.420 nan 0.000 0.271 87 P C -0.421 176.828 177.300 -0.085 0.000 1.216 87 P CA 0.030 63.035 63.100 -0.158 0.000 0.776 87 P CB 0.726 32.448 31.700 0.035 0.000 0.881 88 L N 0.871 122.040 121.223 -0.089 0.000 2.472 88 L HA 0.397 4.740 4.340 0.006 0.000 0.256 88 L C 1.139 178.027 176.870 0.031 0.000 1.111 88 L CA -0.756 54.078 54.840 -0.010 0.000 0.800 88 L CB 0.482 42.545 42.059 0.006 0.000 1.286 88 L HN 0.338 nan 8.230 nan 0.000 0.479 89 S N -0.615 115.123 115.700 0.063 0.000 2.579 89 S HA 0.090 4.563 4.470 0.006 0.000 0.275 89 S C 0.707 175.329 174.600 0.036 0.000 1.345 89 S CA -0.045 58.179 58.200 0.041 0.000 1.031 89 S CB 0.693 63.902 63.200 0.015 0.000 0.892 89 S HN 0.682 nan 8.310 nan 0.000 0.529 90 S N 2.043 117.751 115.700 0.014 0.000 2.666 90 S HA 0.402 4.875 4.470 0.006 0.000 0.239 90 S C -0.047 174.538 174.600 -0.025 0.000 1.031 90 S CA -0.564 57.640 58.200 0.007 0.000 1.015 90 S CB -0.006 63.205 63.200 0.018 0.000 0.981 90 S HN 0.691 nan 8.310 nan 0.000 0.547 91 K N 1.076 121.451 120.400 -0.042 0.000 2.550 91 K HA 0.302 4.625 4.320 0.006 0.000 0.252 91 K C -2.479 174.078 176.600 -0.072 0.000 0.943 91 K CA -0.310 55.935 56.287 -0.069 0.000 0.806 91 K CB 1.936 34.397 32.500 -0.065 0.000 1.289 91 K HN 0.048 nan 8.250 nan 0.000 0.435 92 D N 2.484 122.836 120.400 -0.081 0.000 2.348 92 D HA 0.103 4.746 4.640 0.006 0.000 0.253 92 D C -0.282 176.057 176.300 0.066 0.000 1.161 92 D CA -0.005 53.977 54.000 -0.030 0.000 0.876 92 D CB 0.758 41.574 40.800 0.026 0.000 1.160 92 D HN 0.243 nan 8.370 nan 0.000 0.459 93 K N 2.691 123.107 120.400 0.026 0.000 2.896 93 K HA 0.104 4.427 4.320 0.006 0.000 0.210 93 K C 0.846 177.431 176.600 -0.025 0.000 1.116 93 K CA -0.099 56.204 56.287 0.026 0.000 1.050 93 K CB 0.199 32.691 32.500 -0.013 0.000 0.812 93 K HN 0.464 nan 8.250 nan 0.000 0.462 94 T N -2.545 111.998 114.554 -0.017 0.000 3.051 94 T HA 0.182 4.535 4.350 0.006 0.000 0.255 94 T C 0.890 175.534 174.700 -0.093 0.000 1.085 94 T CA 0.082 62.142 62.100 -0.067 0.000 1.109 94 T CB 0.128 68.982 68.868 -0.024 0.000 0.921 94 T HN -0.035 nan 8.240 nan 0.000 0.488 95 I N 2.271 122.679 120.570 -0.270 0.000 2.392 95 I HA 0.536 4.710 4.170 0.006 0.000 0.295 95 I C -0.123 175.834 176.117 -0.268 0.000 0.985 95 I CA -0.696 60.368 61.300 -0.394 0.000 1.221 95 I CB 1.296 38.587 38.000 -1.182 0.000 1.366 95 I HN 0.377 nan 8.210 nan 0.000 0.467 96 Q N 3.498 123.267 119.800 -0.052 0.000 2.511 96 Q HA 0.390 4.734 4.340 0.006 0.000 0.289 96 Q C -1.005 175.068 176.000 0.122 0.000 1.021 96 Q CA -0.953 54.832 55.803 -0.029 0.000 0.785 96 Q CB 1.998 30.756 28.738 0.034 0.000 1.472 96 Q HN 0.653 nan 8.270 nan 0.000 0.411 97 H N -1.990 117.088 119.070 0.012 0.000 2.713 97 H HA -0.132 4.427 4.556 0.005 0.000 0.311 97 H C -0.667 174.705 175.328 0.073 0.000 1.175 97 H CA 0.259 56.325 56.048 0.031 0.000 1.143 97 H CB -1.855 27.927 29.762 0.034 0.000 1.434 97 H HN 0.164 nan 8.280 nan 0.000 0.418 98 V N 1.228 121.197 119.914 0.091 0.000 2.409 98 V HA 0.009 4.133 4.120 0.006 0.000 0.270 98 V C 0.930 177.061 176.094 0.062 0.000 1.019 98 V CA 0.675 63.031 62.300 0.094 0.000 1.066 98 V CB 0.367 32.160 31.823 -0.051 0.000 1.021 98 V HN 0.391 nan 8.190 nan 0.000 0.476 99 E N 3.954 124.235 120.200 0.136 0.000 2.222 99 E HA 0.709 5.062 4.350 0.006 0.000 0.267 99 E C -1.299 175.313 176.600 0.020 0.000 0.884 99 E CA -0.700 55.721 56.400 0.034 0.000 0.764 99 E CB 2.791 32.558 29.700 0.112 0.000 1.169 99 E HN 0.410 nan 8.360 nan 0.000 0.413 100 V N 2.760 122.497 119.914 -0.295 0.000 2.876 100 V HA 0.548 4.672 4.120 0.006 0.000 0.312 100 V C -1.161 174.498 176.094 -0.724 0.000 1.085 100 V CA -0.831 61.231 62.300 -0.398 0.000 0.945 100 V CB 1.362 32.967 31.823 -0.364 0.000 1.017 100 V HN 0.534 nan 8.190 nan 0.000 0.428 101 F N 1.793 121.456 119.950 -0.479 0.000 2.561 101 F HA 0.572 5.103 4.527 0.005 0.000 0.313 101 F C -0.219 175.171 175.800 -0.683 0.000 1.126 101 F CA -0.544 57.136 58.000 -0.534 0.000 0.918 101 F CB 1.768 40.479 39.000 -0.481 0.000 1.199 101 F HN 0.516 nan 8.300 nan 0.000 0.444 102 C N 4.214 123.264 119.300 -0.417 0.000 2.321 102 C HA 0.487 4.951 4.460 0.006 0.000 0.323 102 C C 0.465 175.328 174.990 -0.212 0.000 1.191 102 C CA -0.454 58.472 59.018 -0.153 0.000 1.455 102 C CB -1.168 26.479 27.740 -0.155 0.000 2.083 102 C HN 0.899 nan 8.230 nan 0.000 0.442 103 Y N 3.305 123.743 120.300 0.231 0.000 2.476 103 Y HA 0.316 4.869 4.550 0.005 0.000 0.283 103 Y C 1.871 177.969 175.900 0.330 0.000 1.109 103 Y CA 0.740 58.981 58.100 0.234 0.000 1.246 103 Y CB -0.595 38.008 38.460 0.237 0.000 1.068 103 Y HN 0.774 nan 8.280 nan 0.000 0.552 104 A N 0.138 123.230 122.820 0.453 0.000 2.536 104 A HA 0.021 4.344 4.320 0.006 0.000 0.234 104 A C 1.674 179.467 177.584 0.348 0.000 1.076 104 A CA 0.565 52.840 52.037 0.396 0.000 0.769 104 A CB -0.021 19.166 19.000 0.312 0.000 1.020 104 A HN 0.351 nan 8.150 nan 0.000 0.508 105 S N 0.207 116.122 115.700 0.357 0.000 2.488 105 S HA -0.125 4.349 4.470 0.006 0.000 0.246 105 S C 1.521 176.227 174.600 0.178 0.000 0.992 105 S CA 1.597 59.957 58.200 0.267 0.000 0.963 105 S CB -0.145 63.211 63.200 0.260 0.000 0.754 105 S HN 0.698 nan 8.310 nan 0.000 0.519 106 Q N -0.185 119.735 119.800 0.200 0.000 2.378 106 Q HA 0.289 4.633 4.340 0.006 0.000 0.229 106 Q C 0.359 176.404 176.000 0.075 0.000 0.882 106 Q CA 0.328 56.233 55.803 0.171 0.000 0.936 106 Q CB 0.266 29.160 28.738 0.260 0.000 1.092 106 Q HN 0.419 nan 8.270 nan 0.000 0.535 210 N N 1.452 120.161 118.700 0.015 0.000 2.756 210 N HA -0.251 4.493 4.740 0.006 0.000 0.248 210 N C -0.088 175.409 175.510 -0.022 0.000 1.062 210 N CA 0.612 53.661 53.050 -0.002 0.000 0.696 210 N CB -0.659 37.823 38.487 -0.008 0.000 0.946 210 N HN 0.614 nan 8.380 nan 0.000 0.548 211 R N 0.515 121.006 120.500 -0.015 0.000 2.585 211 R HA 0.212 4.556 4.340 0.006 0.000 0.275 211 R C 0.007 176.246 176.300 -0.101 0.000 1.018 211 R CA 0.059 56.114 56.100 -0.076 0.000 1.072 211 R CB 0.519 30.821 30.300 0.003 0.000 0.953 211 R HN 0.096 nan 8.270 nan 0.000 0.419 212 I N 3.979 124.440 120.570 -0.182 0.000 2.365 212 I HA 0.152 4.325 4.170 0.006 0.000 0.291 212 I C 0.735 176.785 176.117 -0.112 0.000 1.004 212 I CA -0.233 60.991 61.300 -0.127 0.000 1.311 212 I CB 1.192 39.123 38.000 -0.116 0.000 1.401 212 I HN 0.927 nan 8.210 nan 0.000 0.491 213 T N 2.343 116.875 114.554 -0.036 0.000 2.950 213 T HA 0.282 4.636 4.350 0.006 0.000 0.288 213 T C 0.944 175.675 174.700 0.051 0.000 1.035 213 T CA -0.514 61.612 62.100 0.044 0.000 1.028 213 T CB 1.491 70.399 68.868 0.067 0.000 1.109 213 T HN 0.468 nan 8.240 nan 0.000 0.514 214 Y N 1.803 122.098 120.300 -0.007 0.000 2.207 214 Y HA -0.144 4.409 4.550 0.006 0.000 0.287 214 Y C 2.794 178.637 175.900 -0.095 0.000 1.156 214 Y CA 2.319 60.389 58.100 -0.050 0.000 1.182 214 Y CB -0.662 37.819 38.460 0.036 0.000 0.979 214 Y HN 0.814 nan 8.280 nan 0.000 0.521 215 S N -0.929 114.735 115.700 -0.060 0.000 2.423 215 S HA -0.235 4.238 4.470 0.006 0.000 0.231 215 S C 1.956 176.450 174.600 -0.176 0.000 1.014 215 S CA 1.149 59.270 58.200 -0.131 0.000 0.965 215 S CB -0.508 62.682 63.200 -0.018 0.000 0.785 215 S HN 0.618 nan 8.310 nan 0.000 0.495 216 Q N 1.338 121.049 119.800 -0.148 0.000 2.046 216 Q HA 0.054 4.397 4.340 0.006 0.000 0.200 216 Q C 1.967 177.846 176.000 -0.202 0.000 0.975 216 Q CA 1.921 57.646 55.803 -0.131 0.000 0.836 216 Q CB -0.491 28.192 28.738 -0.093 0.000 0.896 216 Q HN 0.716 nan 8.270 nan 0.000 0.428 217 I N 0.098 120.455 120.570 -0.355 0.000 2.226 217 I HA -0.269 3.904 4.170 0.006 0.000 0.245 217 I C 1.880 177.603 176.117 -0.656 0.000 1.100 217 I CA 0.610 61.557 61.300 -0.589 0.000 1.374 217 I CB -0.375 36.969 38.000 -1.092 0.000 1.057 217 I HN 0.298 nan 8.210 nan 0.000 0.413 218 I N 1.096 121.280 120.570 -0.645 0.000 2.127 218 I HA -0.331 3.842 4.170 0.006 0.000 0.241 218 I C 2.566 178.574 176.117 -0.182 0.000 1.075 218 I CA 1.706 62.778 61.300 -0.380 0.000 1.334 218 I CB -1.245 36.560 38.000 -0.324 0.000 1.040 218 I HN 0.312 nan 8.210 nan 0.000 0.405 219 K N 0.806 121.113 120.400 -0.154 0.000 2.074 219 K HA -0.208 4.116 4.320 0.006 0.000 0.209 219 K C 1.469 178.045 176.600 -0.040 0.000 1.048 219 K CA 1.568 57.809 56.287 -0.076 0.000 0.926 219 K CB 0.083 32.542 32.500 -0.068 0.000 0.713 219 K HN 0.250 nan 8.250 nan 0.000 0.444 220 E N -0.452 119.726 120.200 -0.036 0.000 2.465 220 E HA 0.019 4.373 4.350 0.006 0.000 0.191 220 E C 1.588 178.290 176.600 0.170 0.000 1.053 220 E CA 0.379 56.806 56.400 0.045 0.000 0.869 220 E CB 0.514 30.245 29.700 0.050 0.000 0.977 220 E HN 0.534 nan 8.360 nan 0.000 0.483 221 G N 2.199 111.048 108.800 0.081 0.000 2.596 221 G HA2 -0.320 3.644 3.960 0.006 0.000 0.223 221 G HA3 -0.320 3.644 3.960 0.006 0.000 0.223 221 G C 1.596 176.659 174.900 0.273 0.000 1.120 221 G CA 0.515 45.703 45.100 0.146 0.000 0.752 221 G HN 0.159 nan 8.290 nan 0.000 0.596 222 R N -0.285 120.322 120.500 0.179 0.000 2.276 222 R HA 0.128 4.471 4.340 0.006 0.000 0.203 222 R C 2.197 178.587 176.300 0.151 0.000 1.017 222 R CA 0.212 56.404 56.100 0.153 0.000 1.010 222 R CB -0.192 30.162 30.300 0.091 0.000 0.900 222 R HN 0.233 nan 8.270 nan 0.000 0.469 223 R N -0.561 120.022 120.500 0.138 0.000 2.323 223 R HA 0.105 4.448 4.340 0.006 0.000 0.198 223 R C -0.228 175.987 176.300 -0.142 0.000 0.988 223 R CA 0.356 56.431 56.100 -0.041 0.000 1.041 223 R CB 0.041 30.232 30.300 -0.182 0.000 0.926 223 R HN -0.056 nan 8.270 nan 0.000 0.476 224 F N -0.869 119.092 119.950 0.018 0.000 2.440 224 F HA 0.369 4.900 4.527 0.006 0.000 0.328 224 F C 0.091 175.941 175.800 0.084 0.000 1.070 224 F CA -0.933 57.093 58.000 0.044 0.000 1.011 224 F CB 1.373 40.409 39.000 0.060 0.000 1.226 224 F HN -0.183 nan 8.300 nan 0.000 0.491 225 N N 1.676 120.557 118.700 0.303 0.000 2.751 225 N HA 0.320 5.064 4.740 0.006 0.000 0.234 225 N C -1.616 174.051 175.510 0.261 0.000 1.403 225 N CA -0.161 53.026 53.050 0.227 0.000 0.747 225 N CB 0.518 39.115 38.487 0.184 0.000 1.326 225 N HN 0.285 nan 8.380 nan 0.000 0.532 226 I N 1.023 121.761 120.570 0.281 0.000 2.471 226 I HA 0.079 4.253 4.170 0.006 0.000 0.286 226 I C 0.257 176.534 176.117 0.268 0.000 1.079 226 I CA 0.028 61.511 61.300 0.306 0.000 1.398 226 I CB 0.338 38.481 38.000 0.239 0.000 1.403 226 I HN 0.278 nan 8.210 nan 0.000 0.530 227 D N 6.380 127.004 120.400 0.372 0.000 2.210 227 D HA 0.236 4.879 4.640 0.006 0.000 0.249 227 D C 1.070 177.532 176.300 0.269 0.000 1.062 227 D CA -0.327 53.821 54.000 0.247 0.000 0.891 227 D CB 1.990 42.903 40.800 0.188 0.000 1.186 227 D HN 0.405 nan 8.370 nan 0.000 0.432 228 L N 0.894 122.199 121.223 0.136 0.000 2.179 228 L HA 0.011 4.355 4.340 0.006 0.000 0.208 228 L C 0.721 177.708 176.870 0.194 0.000 1.096 228 L CA 0.678 55.613 54.840 0.158 0.000 0.779 228 L CB 0.163 42.220 42.059 -0.003 0.000 0.922 228 L HN 0.105 nan 8.230 nan 0.000 0.443 229 V N -0.120 119.851 119.914 0.095 0.000 2.383 229 V HA 0.136 4.259 4.120 0.006 0.000 0.275 229 V C 0.265 176.391 176.094 0.054 0.000 1.036 229 V CA -0.217 62.096 62.300 0.022 0.000 0.889 229 V CB 1.460 33.252 31.823 -0.052 0.000 0.985 229 V HN 0.076 nan 8.190 nan 0.000 0.459 230 S N 6.243 121.959 115.700 0.026 0.000 2.466 230 S HA 0.519 4.992 4.470 0.006 0.000 0.313 230 S C -0.425 174.184 174.600 0.016 0.000 1.078 230 S CA -0.599 57.579 58.200 -0.036 0.000 1.115 230 S CB -0.372 62.820 63.200 -0.014 0.000 1.006 230 S HN 0.747 nan 8.310 nan 0.000 0.487 231 K N 3.696 124.141 120.400 0.075 0.000 2.498 231 K HA 0.502 4.825 4.320 0.006 0.000 0.254 231 K C -1.251 175.423 176.600 0.124 0.000 0.933 231 K CA -0.720 55.624 56.287 0.094 0.000 0.806 231 K CB 1.958 34.554 32.500 0.159 0.000 1.301 231 K HN 0.420 nan 8.250 nan 0.000 0.432 232 L N 2.345 123.580 121.223 0.020 0.000 2.344 232 L HA 0.465 4.809 4.340 0.006 0.000 0.272 232 L C -0.502 176.408 176.870 0.066 0.000 1.035 232 L CA -1.250 53.599 54.840 0.014 0.000 0.807 232 L CB 0.992 42.844 42.059 -0.344 0.000 1.237 232 L HN 0.366 nan 8.230 nan 0.000 0.442 233 L N 1.733 123.045 121.223 0.149 0.000 2.326 233 L HA 0.327 4.671 4.340 0.006 0.000 0.278 233 L C -0.820 176.174 176.870 0.207 0.000 1.092 233 L CA 0.262 55.210 54.840 0.181 0.000 0.810 233 L CB 0.532 42.667 42.059 0.126 0.000 1.153 233 L HN 0.219 nan 8.230 nan 0.000 0.439 234 Y N 3.324 123.740 120.300 0.193 0.000 2.304 234 Y HA 0.139 4.692 4.550 0.006 0.000 0.328 234 Y C 1.794 177.729 175.900 0.059 0.000 1.123 234 Y CA 0.439 58.639 58.100 0.167 0.000 1.218 234 Y CB 1.527 40.068 38.460 0.134 0.000 1.207 234 Y HN 0.795 nan 8.280 nan 0.000 0.495 235 S N 2.348 118.141 115.700 0.155 0.000 2.378 235 S HA -0.209 4.265 4.470 0.006 0.000 0.229 235 S C 0.624 175.325 174.600 0.168 0.000 1.052 235 S CA 1.582 59.883 58.200 0.168 0.000 1.084 235 S CB -0.167 63.085 63.200 0.087 0.000 0.950 235 S HN 0.539 nan 8.310 nan 0.000 0.440 236 R N 0.753 121.330 120.500 0.128 0.000 2.477 236 R HA 0.484 4.827 4.340 0.006 0.000 0.285 236 R C -0.027 176.313 176.300 0.066 0.000 1.415 236 R CA -0.269 55.879 56.100 0.080 0.000 1.446 236 R CB 1.259 31.578 30.300 0.031 0.000 1.110 236 R HN 0.298 nan 8.270 nan 0.000 0.590 237 G N 0.320 109.171 108.800 0.084 0.000 2.816 237 G HA2 0.341 4.304 3.960 0.006 0.000 0.288 237 G HA3 0.341 4.304 3.960 0.006 0.000 0.288 237 G C 0.427 175.355 174.900 0.047 0.000 1.334 237 G CA -0.700 44.427 45.100 0.045 0.000 0.978 237 G HN 0.167 nan 8.290 nan 0.000 0.493 238 L N -0.264 120.979 121.223 0.034 0.000 2.046 238 L HA -0.004 4.339 4.340 0.006 0.000 0.208 238 L C 2.719 179.638 176.870 0.082 0.000 1.077 238 L CA 1.221 56.090 54.840 0.048 0.000 0.747 238 L CB -0.840 41.239 42.059 0.034 0.000 0.896 238 L HN 0.512 nan 8.230 nan 0.000 0.432 239 L N -0.910 120.370 121.223 0.096 0.000 2.027 239 L HA -0.157 4.186 4.340 0.006 0.000 0.206 239 L C 2.346 179.280 176.870 0.107 0.000 1.074 239 L CA 1.461 56.376 54.840 0.124 0.000 0.745 239 L CB -0.611 41.529 42.059 0.135 0.000 0.898 239 L HN 0.206 nan 8.230 nan 0.000 0.433 240 I N 0.139 120.747 120.570 0.063 0.000 2.163 240 I HA -0.304 3.869 4.170 0.006 0.000 0.243 240 I C 2.033 178.157 176.117 0.011 0.000 1.085 240 I CA 1.764 63.057 61.300 -0.012 0.000 1.347 240 I CB -0.664 37.326 38.000 -0.017 0.000 1.044 240 I HN 0.388 nan 8.210 nan 0.000 0.408 241 D N 0.188 120.614 120.400 0.043 0.000 2.092 241 D HA -0.213 4.431 4.640 0.006 0.000 0.193 241 D C 2.154 178.487 176.300 0.054 0.000 0.994 241 D CA 1.550 55.576 54.000 0.044 0.000 0.828 241 D CB -0.681 40.148 40.800 0.048 0.000 0.963 241 D HN 0.328 nan 8.370 nan 0.000 0.450 242 L N 1.123 122.400 121.223 0.091 0.000 2.043 242 L HA -0.178 4.166 4.340 0.006 0.000 0.212 242 L C 2.337 179.257 176.870 0.084 0.000 1.075 242 L CA 1.379 56.292 54.840 0.122 0.000 0.752 242 L CB -0.704 41.476 42.059 0.201 0.000 0.891 242 L HN 0.028 nan 8.230 nan 0.000 0.432 243 L N -1.268 119.999 121.223 0.074 0.000 2.012 243 L HA -0.278 4.065 4.340 0.006 0.000 0.210 243 L C 2.479 179.322 176.870 -0.046 0.000 1.073 243 L CA 1.736 56.566 54.840 -0.016 0.000 0.748 243 L CB -0.422 41.628 42.059 -0.014 0.000 0.891 243 L HN 0.309 nan 8.230 nan 0.000 0.431 244 I N -0.445 120.110 120.570 -0.025 0.000 2.163 244 I HA -0.278 3.895 4.170 0.006 0.000 0.240 244 I C 2.453 178.559 176.117 -0.018 0.000 1.081 244 I CA 1.310 62.596 61.300 -0.022 0.000 1.353 244 I CB -0.278 37.721 38.000 -0.003 0.000 1.054 244 I HN 0.164 nan 8.210 nan 0.000 0.407 245 K N 0.636 121.035 120.400 -0.002 0.000 2.211 245 K HA -0.148 4.175 4.320 0.006 0.000 0.204 245 K C 2.006 178.592 176.600 -0.023 0.000 1.047 245 K CA 1.827 58.113 56.287 -0.002 0.000 0.935 245 K CB -0.205 32.307 32.500 0.019 0.000 0.728 245 K HN 0.432 nan 8.250 nan 0.000 0.452 246 S N -0.378 115.297 115.700 -0.042 0.000 2.517 246 S HA 0.007 4.481 4.470 0.006 0.000 0.214 246 S C 0.788 175.346 174.600 -0.070 0.000 0.991 246 S CA -0.010 58.146 58.200 -0.074 0.000 0.906 246 S CB -0.059 63.078 63.200 -0.104 0.000 0.789 246 S HN 0.419 nan 8.310 nan 0.000 0.513 247 N N -0.042 118.615 118.700 -0.072 0.000 2.828 247 N HA -0.173 4.570 4.740 0.006 0.000 0.248 247 N C 0.599 176.032 175.510 -0.129 0.000 1.044 247 N CA 0.607 53.604 53.050 -0.088 0.000 0.851 247 N CB -1.413 37.029 38.487 -0.076 0.000 1.136 247 N HN 0.330 nan 8.380 nan 0.000 0.572 248 V N 0.784 120.612 119.914 -0.144 0.000 2.490 248 V HA -0.232 3.891 4.120 0.006 0.000 0.250 248 V C 2.206 178.241 176.094 -0.098 0.000 1.061 248 V CA 2.296 64.502 62.300 -0.156 0.000 1.064 248 V CB -0.438 31.038 31.823 -0.579 0.000 0.670 248 V HN 0.646 nan 8.190 nan 0.000 0.461 249 S N 0.763 116.407 115.700 -0.093 0.000 2.462 249 S HA -0.306 4.167 4.470 0.006 0.000 0.243 249 S C 1.966 176.561 174.600 -0.008 0.000 1.003 249 S CA 1.631 59.849 58.200 0.030 0.000 0.970 249 S CB -0.721 62.501 63.200 0.037 0.000 0.762 249 S HN 0.705 nan 8.310 nan 0.000 0.510 250 R N 0.822 121.230 120.500 -0.153 0.000 2.127 250 R HA -0.126 4.218 4.340 0.006 0.000 0.238 250 R C 0.921 177.050 176.300 -0.284 0.000 1.134 250 R CA 1.455 57.393 56.100 -0.269 0.000 0.975 250 R CB -0.434 29.584 30.300 -0.469 0.000 0.865 250 R HN 0.593 nan 8.270 nan 0.000 0.447 251 Y N -0.162 120.070 120.300 -0.114 0.000 2.465 251 Y HA 0.349 4.903 4.550 0.006 0.000 0.311 251 Y C 0.335 176.135 175.900 -0.166 0.000 1.204 251 Y CA -0.042 57.971 58.100 -0.145 0.000 1.272 251 Y CB 0.421 38.773 38.460 -0.180 0.000 1.083 251 Y HN 0.167 nan 8.280 nan 0.000 0.508 252 A N -0.316 122.478 122.820 -0.043 0.000 2.589 252 A HA 0.542 4.865 4.320 0.006 0.000 0.296 252 A C -0.957 176.494 177.584 -0.221 0.000 1.062 252 A CA -0.907 51.016 52.037 -0.189 0.000 0.686 252 A CB 1.337 20.143 19.000 -0.323 0.000 1.282 252 A HN 0.187 nan 8.150 nan 0.000 0.404 253 E N 0.229 120.239 120.200 -0.316 0.000 2.222 253 E HA 0.722 5.075 4.350 0.006 0.000 0.267 253 E C -1.506 174.806 176.600 -0.480 0.000 0.963 253 E CA -0.288 55.996 56.400 -0.193 0.000 0.837 253 E CB 1.572 31.232 29.700 -0.066 0.000 1.183 253 E HN 0.487 nan 8.360 nan 0.000 0.403 254 F N 0.675 120.596 119.950 -0.048 0.000 2.620 254 F HA 0.463 4.993 4.527 0.006 0.000 0.320 254 F C -0.070 175.718 175.800 -0.019 0.000 1.069 254 F CA -0.861 57.107 58.000 -0.053 0.000 0.953 254 F CB 1.894 40.820 39.000 -0.123 0.000 1.322 254 F HN 0.192 nan 8.300 nan 0.000 0.479 255 K N 0.744 121.278 120.400 0.223 0.000 2.469 255 K HA 0.494 4.817 4.320 0.006 0.000 0.254 255 K C -1.734 174.969 176.600 0.171 0.000 0.939 255 K CA -0.674 55.708 56.287 0.157 0.000 0.812 255 K CB 1.574 34.152 32.500 0.130 0.000 1.301 255 K HN 0.673 nan 8.250 nan 0.000 0.433 256 N N 2.232 121.006 118.700 0.122 0.000 2.518 256 N HA 0.263 5.007 4.740 0.006 0.000 0.283 256 N C -0.916 174.660 175.510 0.110 0.000 1.119 256 N CA -0.579 52.541 53.050 0.116 0.000 0.983 256 N CB 0.646 39.190 38.487 0.094 0.000 1.139 256 N HN 0.361 nan 8.380 nan 0.000 0.465 257 I N 1.529 122.176 120.570 0.128 0.000 2.505 257 I HA -0.038 4.135 4.170 0.006 0.000 0.287 257 I C 1.762 177.932 176.117 0.090 0.000 1.104 257 I CA 0.305 61.672 61.300 0.112 0.000 1.387 257 I CB 0.593 38.702 38.000 0.182 0.000 1.404 257 I HN 0.666 nan 8.210 nan 0.000 0.528 258 T N 4.497 119.091 114.554 0.067 0.000 3.148 258 T HA 0.209 4.563 4.350 0.006 0.000 0.253 258 T C 0.468 175.203 174.700 0.058 0.000 1.134 258 T CA -0.121 62.014 62.100 0.058 0.000 1.051 258 T CB -0.236 68.660 68.868 0.048 0.000 0.959 258 T HN 0.669 nan 8.240 nan 0.000 0.525 259 R N -0.825 119.718 120.500 0.071 0.000 2.728 259 R HA 0.598 4.941 4.340 0.006 0.000 0.259 259 R C -2.239 174.121 176.300 0.100 0.000 1.057 259 R CA -1.069 55.075 56.100 0.073 0.000 0.908 259 R CB 0.340 30.667 30.300 0.045 0.000 1.259 259 R HN 0.016 nan 8.270 nan 0.000 0.472 260 I N 2.070 122.707 120.570 0.113 0.000 2.460 260 I HA 0.513 4.686 4.170 0.006 0.000 0.298 260 I C -0.425 175.732 176.117 0.067 0.000 0.989 260 I CA -0.760 60.626 61.300 0.142 0.000 1.173 260 I CB 1.728 39.863 38.000 0.225 0.000 1.338 260 I HN 0.495 nan 8.210 nan 0.000 0.456 261 L N 4.423 125.693 121.223 0.078 0.000 2.350 261 L HA 0.958 5.301 4.340 0.006 0.000 0.260 261 L C -0.675 176.273 176.870 0.131 0.000 1.015 261 L CA -0.737 54.143 54.840 0.067 0.000 0.821 261 L CB 2.089 44.182 42.059 0.057 0.000 1.370 261 L HN 0.673 nan 8.230 nan 0.000 0.416 262 A N 1.070 123.988 122.820 0.164 0.000 2.449 262 A HA 0.735 5.059 4.320 0.006 0.000 0.302 262 A C -1.817 175.919 177.584 0.253 0.000 1.048 262 A CA -0.330 51.886 52.037 0.298 0.000 0.708 262 A CB 1.405 20.683 19.000 0.463 0.000 1.274 262 A HN 0.485 nan 8.150 nan 0.000 0.410 263 F N 2.612 122.624 119.950 0.104 0.000 2.402 263 F HA 0.763 5.293 4.527 0.005 0.000 0.355 263 F C 0.075 175.865 175.800 -0.018 0.000 1.123 263 F CA -0.372 57.639 58.000 0.020 0.000 1.021 263 F CB 0.913 39.919 39.000 0.010 0.000 1.160 263 F HN 0.624 nan 8.300 nan 0.000 0.451 264 R N 4.143 124.268 120.500 -0.625 0.000 2.626 264 R HA 0.309 4.653 4.340 0.006 0.000 0.274 264 R C -0.888 175.072 176.300 -0.567 0.000 1.031 264 R CA -0.959 54.783 56.100 -0.598 0.000 0.898 264 R CB 1.822 31.808 30.300 -0.523 0.000 1.222 264 R HN 0.531 nan 8.270 nan 0.000 0.455 265 E N 0.515 120.438 120.200 -0.462 0.000 2.360 265 E HA -0.200 4.154 4.350 0.006 0.000 0.238 265 E C 0.323 176.715 176.600 -0.348 0.000 1.186 265 E CA 1.318 57.526 56.400 -0.319 0.000 0.719 265 E CB -1.508 28.054 29.700 -0.230 0.000 1.236 265 E HN 1.135 nan 8.360 nan 0.000 0.386 266 G N 0.069 108.531 108.800 -0.563 0.000 2.341 266 G HA2 -0.345 3.618 3.960 0.006 0.000 0.292 266 G HA3 -0.345 3.618 3.960 0.006 0.000 0.292 266 G C 0.170 174.976 174.900 -0.157 0.000 1.021 266 G CA 1.184 46.070 45.100 -0.357 0.000 0.905 266 G HN 0.392 nan 8.290 nan 0.000 0.508 267 T N -1.340 113.023 114.554 -0.318 0.000 2.956 267 T HA 0.497 4.850 4.350 0.006 0.000 0.312 267 T C -0.253 174.477 174.700 0.050 0.000 1.151 267 T CA -0.578 61.496 62.100 -0.042 0.000 1.024 267 T CB 2.669 71.491 68.868 -0.077 0.000 1.140 267 T HN 0.413 nan 8.240 nan 0.000 0.473 268 V N 3.745 123.747 119.914 0.147 0.000 2.439 268 V HA 0.545 4.669 4.120 0.006 0.000 0.282 268 V C 0.137 176.268 176.094 0.061 0.000 1.039 268 V CA -0.389 62.000 62.300 0.149 0.000 0.913 268 V CB 1.156 33.036 31.823 0.095 0.000 0.983 268 V HN 0.961 nan 8.190 nan 0.000 0.460 269 E N 3.895 124.133 120.200 0.064 0.000 2.392 269 E HA 0.567 4.921 4.350 0.006 0.000 0.269 269 E C -1.061 175.556 176.600 0.028 0.000 0.924 269 E CA -1.049 55.376 56.400 0.043 0.000 0.784 269 E CB 2.201 31.936 29.700 0.058 0.000 1.292 269 E HN 0.528 nan 8.360 nan 0.000 0.447 270 Q N 1.087 120.888 119.800 0.003 0.000 2.235 270 Q HA 0.369 4.713 4.340 0.006 0.000 0.250 270 Q C -1.173 174.749 176.000 -0.130 0.000 0.909 270 Q CA -0.775 55.010 55.803 -0.031 0.000 0.910 270 Q CB 1.703 30.435 28.738 -0.010 0.000 1.223 270 Q HN 0.460 nan 8.270 nan 0.000 0.432 271 V N 6.077 125.865 119.914 -0.209 0.000 2.407 271 V HA 0.339 4.462 4.120 0.006 0.000 0.278 271 V C -2.202 173.729 176.094 -0.272 0.000 1.037 271 V CA -1.732 60.269 62.300 -0.498 0.000 0.900 271 V CB 1.216 32.715 31.823 -0.541 0.000 0.983 271 V HN 0.817 nan 8.190 nan 0.000 0.459 272 P HA 0.265 nan 4.420 nan 0.000 0.282 272 P C 0.210 177.492 177.300 -0.030 0.000 1.262 272 P CA -0.224 62.842 63.100 -0.056 0.000 0.773 272 P CB 0.431 32.143 31.700 0.020 0.000 0.879 273 C N 0.516 119.840 119.300 0.040 0.000 4.100 273 C HA 0.361 4.824 4.460 0.006 0.000 0.393 273 C C 0.664 175.734 174.990 0.133 0.000 1.619 273 C CA -0.030 59.041 59.018 0.088 0.000 1.976 273 C CB -0.675 27.166 27.740 0.169 0.000 2.992 273 C HN 0.499 nan 8.230 nan 0.000 0.694 274 S N 0.667 116.432 115.700 0.108 0.000 2.664 274 S HA 0.688 5.161 4.470 0.006 0.000 0.304 274 S C 0.525 175.181 174.600 0.093 0.000 1.099 274 S CA -0.379 57.879 58.200 0.097 0.000 1.003 274 S CB 1.712 64.956 63.200 0.074 0.000 1.092 274 S HN 0.204 nan 8.310 nan 0.000 0.525 275 R N 1.263 121.812 120.500 0.082 0.000 2.083 275 R HA 0.032 4.375 4.340 0.006 0.000 0.237 275 R C 2.527 178.891 176.300 0.107 0.000 1.137 275 R CA 2.067 58.222 56.100 0.091 0.000 0.951 275 R CB -1.571 28.767 30.300 0.063 0.000 0.851 275 R HN 0.850 nan 8.270 nan 0.000 0.434 276 A N 1.014 123.873 122.820 0.066 0.000 1.933 276 A HA -0.182 4.141 4.320 0.006 0.000 0.218 276 A C 1.548 179.209 177.584 0.127 0.000 1.175 276 A CA 1.887 53.959 52.037 0.058 0.000 0.628 276 A CB -0.470 18.537 19.000 0.012 0.000 0.814 276 A HN 0.227 nan 8.150 nan 0.000 0.444 277 D N -0.036 120.428 120.400 0.107 0.000 2.084 277 D HA -0.109 4.534 4.640 0.006 0.000 0.194 277 D C 2.169 178.545 176.300 0.127 0.000 0.990 277 D CA 1.640 55.702 54.000 0.104 0.000 0.826 277 D CB -0.632 40.213 40.800 0.074 0.000 0.971 277 D HN 0.227 nan 8.370 nan 0.000 0.453 278 V N 1.318 121.311 119.914 0.132 0.000 2.282 278 V HA -0.269 3.854 4.120 0.006 0.000 0.249 278 V C 2.212 178.391 176.094 0.142 0.000 1.057 278 V CA 1.535 63.911 62.300 0.126 0.000 1.032 278 V CB -0.739 31.160 31.823 0.127 0.000 0.645 278 V HN 0.071 nan 8.190 nan 0.000 0.447 279 F N 1.720 121.693 119.950 0.037 0.000 2.011 279 F HA -0.248 4.282 4.527 0.006 0.000 0.296 279 F C 2.487 178.304 175.800 0.028 0.000 1.144 279 F CA 2.482 60.501 58.000 0.031 0.000 1.185 279 F CB -0.559 38.457 39.000 0.028 0.000 0.961 279 F HN 0.154 nan 8.300 nan 0.000 0.485 280 N N -0.162 118.764 118.700 0.376 0.000 2.205 280 N HA -0.171 4.573 4.740 0.006 0.000 0.186 280 N C 0.818 176.372 175.510 0.074 0.000 1.015 280 N CA 0.662 53.842 53.050 0.217 0.000 0.862 280 N CB -0.407 38.203 38.487 0.206 0.000 0.986 280 N HN 0.187 nan 8.380 nan 0.000 0.429 281 S N 1.045 116.785 115.700 0.068 0.000 2.599 281 S HA -0.079 4.394 4.470 0.006 0.000 0.303 281 S C 0.615 175.219 174.600 0.007 0.000 1.267 281 S CA 0.343 58.568 58.200 0.042 0.000 1.055 281 S CB 0.350 63.583 63.200 0.055 0.000 0.790 281 S HN 0.200 nan 8.310 nan 0.000 0.500 282 K N 3.304 123.710 120.400 0.011 0.000 2.646 282 K HA 0.213 4.536 4.320 0.006 0.000 0.206 282 K C 0.472 177.073 176.600 0.002 0.000 1.069 282 K CA -0.410 55.874 56.287 -0.006 0.000 1.067 282 K CB 0.550 33.047 32.500 -0.004 0.000 0.807 282 K HN 0.507 nan 8.250 nan 0.000 0.482 283 Q N -0.018 119.793 119.800 0.018 0.000 2.369 283 Q HA 0.178 4.522 4.340 0.006 0.000 0.254 283 Q C 0.005 176.019 176.000 0.024 0.000 0.858 283 Q CA 0.194 56.012 55.803 0.024 0.000 0.961 283 Q CB 0.569 29.339 28.738 0.053 0.000 1.119 283 Q HN 0.150 nan 8.270 nan 0.000 0.538 284 L N 3.088 124.332 121.223 0.034 0.000 2.315 284 L HA 0.155 4.499 4.340 0.006 0.000 0.283 284 L C 0.668 177.536 176.870 -0.003 0.000 1.089 284 L CA 0.045 54.901 54.840 0.028 0.000 0.833 284 L CB 0.595 42.688 42.059 0.056 0.000 1.170 284 L HN 0.088 nan 8.230 nan 0.000 0.442 285 T N 0.007 114.552 114.554 -0.016 0.000 2.939 285 T HA -0.061 4.292 4.350 0.006 0.000 0.319 285 T C 1.450 176.136 174.700 -0.023 0.000 1.082 285 T CA -0.487 61.598 62.100 -0.025 0.000 1.133 285 T CB 0.405 69.254 68.868 -0.030 0.000 1.019 285 T HN 0.541 nan 8.240 nan 0.000 0.548 286 M N 2.909 122.490 119.600 -0.031 0.000 2.116 286 M HA -0.145 4.338 4.480 0.006 0.000 0.255 286 M C 2.087 178.377 176.300 -0.018 0.000 1.075 286 M CA 1.650 56.931 55.300 -0.032 0.000 1.087 286 M CB -1.186 31.393 32.600 -0.034 0.000 1.340 286 M HN 0.736 nan 8.290 nan 0.000 0.402 287 V N -0.520 119.383 119.914 -0.018 0.000 2.287 287 V HA -0.302 3.822 4.120 0.006 0.000 0.248 287 V C 2.116 178.205 176.094 -0.008 0.000 1.053 287 V CA 2.267 64.559 62.300 -0.013 0.000 1.027 287 V CB -1.177 30.634 31.823 -0.021 0.000 0.646 287 V HN 0.511 nan 8.190 nan 0.000 0.447 288 E N 0.523 120.715 120.200 -0.012 0.000 2.058 288 E HA -0.244 4.109 4.350 0.006 0.000 0.194 288 E C 2.269 178.883 176.600 0.022 0.000 0.997 288 E CA 1.393 57.790 56.400 -0.005 0.000 0.801 288 E CB -0.276 29.418 29.700 -0.009 0.000 0.746 288 E HN 0.610 nan 8.360 nan 0.000 0.450 289 K N 0.459 120.873 120.400 0.024 0.000 2.173 289 K HA -0.181 4.143 4.320 0.006 0.000 0.207 289 K C 2.219 178.852 176.600 0.055 0.000 1.046 289 K CA 0.798 57.110 56.287 0.042 0.000 0.929 289 K CB -0.083 32.429 32.500 0.020 0.000 0.720 289 K HN -0.040 nan 8.250 nan 0.000 0.453 290 R N 1.007 121.532 120.500 0.041 0.000 2.055 290 R HA 0.095 4.439 4.340 0.006 0.000 0.226 290 R C 2.240 178.580 176.300 0.066 0.000 1.135 290 R CA 1.242 57.373 56.100 0.051 0.000 0.959 290 R CB -0.429 29.892 30.300 0.035 0.000 0.854 290 R HN 0.225 nan 8.270 nan 0.000 0.431 291 M N 0.450 120.079 119.600 0.047 0.000 2.073 291 M HA -0.260 4.223 4.480 0.006 0.000 0.258 291 M C 2.256 178.618 176.300 0.103 0.000 1.070 291 M CA 1.653 56.984 55.300 0.051 0.000 1.103 291 M CB -0.585 32.011 32.600 -0.005 0.000 1.321 291 M HN 0.072 nan 8.290 nan 0.000 0.405 292 L N 0.242 121.519 121.223 0.090 0.000 1.970 292 L HA -0.211 4.132 4.340 0.006 0.000 0.212 292 L C 2.482 179.461 176.870 0.183 0.000 1.071 292 L CA 2.009 56.931 54.840 0.136 0.000 0.751 292 L CB -0.691 41.441 42.059 0.121 0.000 0.889 292 L HN 0.227 nan 8.230 nan 0.000 0.432 293 M N -0.289 119.396 119.600 0.141 0.000 2.144 293 M HA -0.246 4.237 4.480 0.006 0.000 0.260 293 M C 2.269 178.657 176.300 0.147 0.000 1.067 293 M CA 1.865 57.246 55.300 0.135 0.000 1.095 293 M CB -0.553 32.114 32.600 0.112 0.000 1.365 293 M HN 0.341 nan 8.290 nan 0.000 0.406 294 K N -1.335 119.157 120.400 0.153 0.000 1.984 294 K HA -0.205 4.118 4.320 0.006 0.000 0.209 294 K C 2.077 178.806 176.600 0.215 0.000 1.046 294 K CA 1.755 58.138 56.287 0.159 0.000 0.934 294 K CB -0.558 32.024 32.500 0.137 0.000 0.717 294 K HN 0.309 nan 8.250 nan 0.000 0.438 295 F N 1.911 121.925 119.950 0.107 0.000 2.134 295 F HA -0.171 4.360 4.527 0.005 0.000 0.299 295 F C 1.832 177.762 175.800 0.216 0.000 1.097 295 F CA 1.344 59.443 58.000 0.164 0.000 1.264 295 F CB -0.098 38.952 39.000 0.084 0.000 1.001 295 F HN 0.010 nan 8.300 nan 0.000 0.479 296 L N -0.511 120.880 121.223 0.280 0.000 2.046 296 L HA -0.241 4.103 4.340 0.006 0.000 0.208 296 L C 2.255 179.145 176.870 0.033 0.000 1.077 296 L CA 1.853 56.779 54.840 0.143 0.000 0.747 296 L CB -1.253 40.905 42.059 0.165 0.000 0.896 296 L HN 0.135 nan 8.230 nan 0.000 0.432 297 T N -0.194 114.406 114.554 0.076 0.000 2.929 297 T HA -0.208 4.146 4.350 0.006 0.000 0.271 297 T C 1.460 176.170 174.700 0.016 0.000 1.085 297 T CA 1.223 63.356 62.100 0.055 0.000 1.125 297 T CB -0.318 68.605 68.868 0.091 0.000 0.874 297 T HN 0.281 nan 8.240 nan 0.000 0.494 298 F N 1.507 121.355 119.950 -0.170 0.000 2.149 298 F HA -0.013 4.517 4.527 0.005 0.000 0.294 298 F C 2.296 177.927 175.800 -0.283 0.000 1.095 298 F CA -0.062 57.755 58.000 -0.303 0.000 1.276 298 F CB -1.011 37.761 39.000 -0.380 0.000 1.023 298 F HN 0.131 nan 8.300 nan 0.000 0.480 299 C N 0.832 119.696 119.300 -0.727 0.000 2.401 299 C HA -0.192 4.272 4.460 0.006 0.000 0.276 299 C C 2.852 177.650 174.990 -0.319 0.000 1.233 299 C CA 1.373 60.005 59.018 -0.642 0.000 1.753 299 C CB -1.569 25.977 27.740 -0.323 0.000 2.029 299 C HN 0.513 nan 8.230 nan 0.000 0.478 300 V N -0.570 119.229 119.914 -0.191 0.000 2.720 300 V HA -0.104 4.019 4.120 0.006 0.000 0.256 300 V C 1.569 177.595 176.094 -0.112 0.000 1.082 300 V CA 1.867 64.116 62.300 -0.085 0.000 1.101 300 V CB -0.649 31.150 31.823 -0.040 0.000 0.693 300 V HN 0.552 nan 8.190 nan 0.000 0.479 301 E N -0.265 119.797 120.200 -0.230 0.000 2.734 301 E HA 0.162 4.515 4.350 0.006 0.000 0.211 301 E C 1.285 177.632 176.600 -0.422 0.000 0.991 301 E CA -0.183 56.072 56.400 -0.240 0.000 1.065 301 E CB 0.254 29.883 29.700 -0.119 0.000 1.047 301 E HN 0.884 nan 8.360 nan 0.000 0.470 302 Y N 1.440 121.336 120.300 -0.674 0.000 2.365 302 Y HA -0.206 4.348 4.550 0.006 0.000 0.287 302 Y C 1.884 177.778 175.900 -0.010 0.000 1.162 302 Y CA 1.847 59.501 58.100 -0.745 0.000 1.260 302 Y CB -0.234 37.735 38.460 -0.818 0.000 0.976 302 Y HN 0.075 nan 8.280 nan 0.000 0.548 303 E N 0.353 120.016 120.200 -0.896 0.000 2.216 303 E HA -0.189 4.165 4.350 0.006 0.000 0.192 303 E C 1.471 178.012 176.600 -0.098 0.000 0.988 303 E CA 1.211 57.268 56.400 -0.571 0.000 0.834 303 E CB -0.289 29.058 29.700 -0.589 0.000 0.772 303 E HN 0.512 nan 8.360 nan 0.000 0.479 304 E N 0.629 120.842 120.200 0.022 0.000 2.418 304 E HA -0.041 4.313 4.350 0.006 0.000 0.197 304 E C 0.098 176.972 176.600 0.457 0.000 1.026 304 E CA 0.719 57.263 56.400 0.240 0.000 0.862 304 E CB 0.061 29.953 29.700 0.322 0.000 0.799 304 E HN 0.502 nan 8.360 nan 0.000 0.518 305 H N -1.830 117.347 119.070 0.178 0.000 2.500 305 H HA 0.175 4.735 4.556 0.006 0.000 0.243 305 H C -1.909 173.499 175.328 0.134 0.000 1.318 305 H CA -1.796 54.385 56.048 0.222 0.000 1.077 305 H CB 0.831 30.852 29.762 0.431 0.000 1.748 305 H HN 0.070 nan 8.280 nan 0.000 0.556 306 P HA -0.247 nan 4.420 nan 0.000 0.219 306 P C 1.110 178.149 177.300 -0.434 0.000 1.153 306 P CA 1.551 64.549 63.100 -0.169 0.000 0.865 306 P CB 0.301 31.964 31.700 -0.062 0.000 0.788 307 D N -1.297 118.992 120.400 -0.184 0.000 2.395 307 D HA -0.010 4.634 4.640 0.006 0.000 0.226 307 D C 0.886 177.147 176.300 -0.065 0.000 1.146 307 D CA 0.210 54.116 54.000 -0.156 0.000 0.830 307 D CB 0.141 40.895 40.800 -0.076 0.000 0.958 307 D HN 0.164 nan 8.370 nan 0.000 0.501 308 E N -0.371 119.819 120.200 -0.016 0.000 2.481 308 E HA -0.012 4.341 4.350 0.006 0.000 0.198 308 E C 0.519 177.315 176.600 0.327 0.000 1.027 308 E CA 0.169 56.657 56.400 0.147 0.000 0.900 308 E CB 0.540 30.348 29.700 0.179 0.000 0.993 308 E HN 0.562 nan 8.360 nan 0.000 0.482 309 Y N -2.088 118.385 120.300 0.289 0.000 2.580 309 Y HA 0.178 4.731 4.550 0.006 0.000 0.290 309 Y C 1.650 177.650 175.900 0.166 0.000 0.981 309 Y CA -0.150 58.090 58.100 0.233 0.000 1.120 309 Y CB -0.315 38.191 38.460 0.077 0.000 1.415 309 Y HN -0.163 nan 8.280 nan 0.000 0.588 310 R N 2.648 122.971 120.500 -0.294 0.000 2.224 310 R HA -0.309 4.035 4.340 0.006 0.000 0.251 310 R C 2.078 178.373 176.300 -0.009 0.000 1.123 310 R CA 2.572 58.579 56.100 -0.155 0.000 0.944 310 R CB -1.718 28.469 30.300 -0.188 0.000 0.910 310 R HN 0.366 nan 8.270 nan 0.000 0.440 311 A N -0.422 122.348 122.820 -0.082 0.000 2.032 311 A HA -0.144 4.180 4.320 0.006 0.000 0.221 311 A C 1.520 178.922 177.584 -0.303 0.000 1.165 311 A CA 1.503 53.401 52.037 -0.232 0.000 0.645 311 A CB -0.708 18.059 19.000 -0.389 0.000 0.807 311 A HN 0.623 nan 8.150 nan 0.000 0.453 312 Y N -0.919 119.407 120.300 0.044 0.000 2.457 312 Y HA 0.196 4.750 4.550 0.005 0.000 0.263 312 Y C 1.638 177.550 175.900 0.019 0.000 1.164 312 Y CA 0.280 58.387 58.100 0.012 0.000 1.274 312 Y CB -0.036 38.342 38.460 -0.136 0.000 1.097 312 Y HN 0.419 nan 8.280 nan 0.000 0.523 313 E N 0.554 120.865 120.200 0.185 0.000 2.482 313 E HA 0.018 4.372 4.350 0.006 0.000 0.200 313 E C 0.999 177.664 176.600 0.108 0.000 1.147 313 E CA 0.327 56.833 56.400 0.177 0.000 0.912 313 E CB -0.370 29.455 29.700 0.208 0.000 0.938 313 E HN 0.499 nan 8.360 nan 0.000 0.519 314 G N 0.553 109.412 108.800 0.098 0.000 5.021 314 G HA2 0.099 4.062 3.960 0.006 0.000 0.254 314 G HA3 0.099 4.062 3.960 0.006 0.000 0.254 314 G C -0.343 174.612 174.900 0.091 0.000 0.932 314 G CA 0.008 45.153 45.100 0.075 0.000 0.743 314 G HN 0.174 nan 8.290 nan 0.000 0.441 315 T N -3.575 111.058 114.554 0.132 0.000 2.787 315 T HA 0.553 4.907 4.350 0.006 0.000 0.297 315 T C -0.220 174.578 174.700 0.164 0.000 1.221 315 T CA -0.618 61.572 62.100 0.151 0.000 1.006 315 T CB 1.442 70.438 68.868 0.214 0.000 1.328 315 T HN -0.080 nan 8.240 nan 0.000 0.509 316 T N 1.928 116.570 114.554 0.147 0.000 2.934 316 T HA 0.109 4.463 4.350 0.006 0.000 0.306 316 T C 0.605 175.432 174.700 0.212 0.000 1.042 316 T CA -0.061 62.128 62.100 0.148 0.000 1.145 316 T CB -0.126 68.801 68.868 0.099 0.000 0.982 316 T HN 0.558 nan 8.240 nan 0.000 0.544 317 F N 2.950 122.944 119.950 0.073 0.000 2.408 317 F HA -0.079 4.451 4.527 0.005 0.000 0.300 317 F C 2.335 178.185 175.800 0.084 0.000 1.090 317 F CA 1.285 59.352 58.000 0.110 0.000 1.427 317 F CB -0.313 38.718 39.000 0.052 0.000 1.070 317 F HN 0.608 nan 8.300 nan 0.000 0.549 318 S N -1.382 114.309 115.700 -0.014 0.000 2.478 318 S HA -0.040 4.433 4.470 0.006 0.000 0.222 318 S C 1.830 176.351 174.600 -0.132 0.000 1.008 318 S CA 0.679 58.784 58.200 -0.159 0.000 0.928 318 S CB -0.261 62.894 63.200 -0.075 0.000 0.781 318 S HN 0.333 nan 8.310 nan 0.000 0.518 319 E N 0.522 120.710 120.200 -0.020 0.000 2.158 319 E HA 0.072 4.426 4.350 0.006 0.000 0.191 319 E C 1.526 178.122 176.600 -0.008 0.000 0.982 319 E CA 0.565 56.972 56.400 0.012 0.000 0.823 319 E CB -0.489 29.266 29.700 0.092 0.000 0.766 319 E HN 0.688 nan 8.360 nan 0.000 0.468 320 Y N 0.497 120.690 120.300 -0.179 0.000 2.092 320 Y HA -0.150 4.403 4.550 0.006 0.000 0.282 320 Y C 1.619 177.253 175.900 -0.444 0.000 1.126 320 Y CA 1.236 59.100 58.100 -0.393 0.000 1.111 320 Y CB -0.727 37.574 38.460 -0.265 0.000 0.987 320 Y HN 0.024 nan 8.280 nan 0.000 0.489 321 L N 1.096 121.889 121.223 -0.716 0.000 2.450 321 L HA -0.194 4.149 4.340 0.006 0.000 0.225 321 L C 2.203 178.739 176.870 -0.556 0.000 1.145 321 L CA 1.630 55.983 54.840 -0.812 0.000 0.801 321 L CB -1.031 40.547 42.059 -0.801 0.000 0.924 321 L HN 0.214 nan 8.230 nan 0.000 0.447 322 K N -1.177 118.988 120.400 -0.391 0.000 2.243 322 K HA -0.049 4.274 4.320 0.006 0.000 0.201 322 K C 2.102 178.562 176.600 -0.234 0.000 1.051 322 K CA 1.243 57.375 56.287 -0.258 0.000 0.970 322 K CB 0.027 32.436 32.500 -0.152 0.000 0.755 322 K HN 0.452 nan 8.250 nan 0.000 0.465 323 T N -1.606 112.779 114.554 -0.281 0.000 2.978 323 T HA 0.038 4.391 4.350 0.006 0.000 0.262 323 T C 0.786 175.340 174.700 -0.243 0.000 1.063 323 T CA -0.128 61.852 62.100 -0.200 0.000 1.140 323 T CB -0.061 68.722 68.868 -0.142 0.000 0.886 323 T HN -0.067 nan 8.240 nan 0.000 0.470 324 Q N 1.659 121.214 119.800 -0.409 0.000 2.651 324 Q HA 0.246 4.590 4.340 0.006 0.000 0.224 324 Q C -0.035 175.820 176.000 -0.241 0.000 1.094 324 Q CA 0.252 55.852 55.803 -0.338 0.000 1.018 324 Q CB 0.269 28.718 28.738 -0.483 0.000 1.292 324 Q HN 0.465 nan 8.270 nan 0.000 0.588 325 K N 1.098 121.404 120.400 -0.157 0.000 2.480 325 K HA 0.218 4.541 4.320 0.006 0.000 0.241 325 K C -0.745 175.763 176.600 -0.153 0.000 1.261 325 K CA -0.023 56.196 56.287 -0.114 0.000 1.193 325 K CB 0.020 32.494 32.500 -0.043 0.000 1.598 325 K HN 0.136 nan 8.250 nan 0.000 0.278 326 L N 1.383 122.470 121.223 -0.227 0.000 2.431 326 L HA 0.266 4.610 4.340 0.006 0.000 0.266 326 L C 0.712 177.455 176.870 -0.211 0.000 0.978 326 L CA -0.674 54.014 54.840 -0.253 0.000 0.822 326 L CB 1.556 43.360 42.059 -0.425 0.000 1.310 326 L HN 0.384 nan 8.230 nan 0.000 0.409 327 T N -0.415 114.035 114.554 -0.172 0.000 2.748 327 T HA 0.229 4.583 4.350 0.006 0.000 0.304 327 T C -1.873 172.712 174.700 -0.192 0.000 1.041 327 T CA -1.075 60.930 62.100 -0.159 0.000 1.033 327 T CB 0.606 69.391 68.868 -0.139 0.000 0.995 327 T HN 0.372 nan 8.240 nan 0.000 0.536 328 P HA -0.055 nan 4.420 nan 0.000 0.217 328 P C 1.458 178.632 177.300 -0.210 0.000 1.150 328 P CA 0.843 63.841 63.100 -0.171 0.000 0.832 328 P CB -0.067 31.553 31.700 -0.134 0.000 0.787 329 N N -0.455 118.088 118.700 -0.261 0.000 2.018 329 N HA -0.149 4.595 4.740 0.006 0.000 0.196 329 N C 1.577 176.741 175.510 -0.577 0.000 1.043 329 N CA 1.323 54.116 53.050 -0.428 0.000 0.856 329 N CB -0.906 37.346 38.487 -0.391 0.000 1.042 329 N HN -0.023 nan 8.380 nan 0.000 0.423 330 L N 0.149 121.140 121.223 -0.387 0.000 2.191 330 L HA -0.179 4.164 4.340 0.006 0.000 0.212 330 L C 2.344 179.088 176.870 -0.210 0.000 1.103 330 L CA 0.992 55.684 54.840 -0.248 0.000 0.769 330 L CB -0.499 41.478 42.059 -0.137 0.000 0.908 330 L HN 0.394 nan 8.230 nan 0.000 0.438 331 Q N -0.843 118.803 119.800 -0.258 0.000 2.046 331 Q HA -0.252 4.092 4.340 0.006 0.000 0.200 331 Q C 2.140 178.021 176.000 -0.198 0.000 0.975 331 Q CA 1.974 57.611 55.803 -0.276 0.000 0.836 331 Q CB -0.290 28.286 28.738 -0.271 0.000 0.896 331 Q HN 0.470 nan 8.270 nan 0.000 0.428 332 Y N 0.562 120.710 120.300 -0.253 0.000 2.081 332 Y HA -0.309 4.244 4.550 0.006 0.000 0.280 332 Y C 1.803 177.728 175.900 0.042 0.000 1.163 332 Y CA 1.787 59.810 58.100 -0.127 0.000 1.135 332 Y CB -0.442 37.962 38.460 -0.092 0.000 0.970 332 Y HN 0.073 nan 8.280 nan 0.000 0.498 333 F N -0.908 119.152 119.950 0.183 0.000 2.043 333 F HA -0.360 4.170 4.527 0.005 0.000 0.297 333 F C 2.349 178.115 175.800 -0.057 0.000 1.121 333 F CA 1.262 59.322 58.000 0.101 0.000 1.199 333 F CB -0.784 38.261 39.000 0.074 0.000 0.968 333 F HN -0.066 nan 8.300 nan 0.000 0.478 334 V N -0.004 119.976 119.914 0.110 0.000 2.407 334 V HA -0.288 3.836 4.120 0.006 0.000 0.248 334 V C 2.084 178.195 176.094 0.029 0.000 1.055 334 V CA 1.391 63.712 62.300 0.034 0.000 1.049 334 V CB -0.667 31.137 31.823 -0.031 0.000 0.662 334 V HN 0.255 nan 8.190 nan 0.000 0.455 335 L N -0.457 120.681 121.223 -0.143 0.000 1.988 335 L HA -0.115 4.228 4.340 0.006 0.000 0.207 335 L C 2.503 179.214 176.870 -0.264 0.000 1.071 335 L CA 2.123 56.814 54.840 -0.248 0.000 0.744 335 L CB -0.784 40.895 42.059 -0.633 0.000 0.893 335 L HN 0.386 nan 8.230 nan 0.000 0.433 336 H N -2.019 116.955 119.070 -0.159 0.000 2.379 336 H HA 0.231 4.790 4.556 0.005 0.000 0.308 336 H C 2.257 177.565 175.328 -0.033 0.000 1.047 336 H CA 1.175 57.128 56.048 -0.158 0.000 1.371 336 H CB -0.432 29.074 29.762 -0.427 0.000 1.449 336 H HN 0.274 nan 8.280 nan 0.000 0.564 337 S N 0.755 116.524 115.700 0.116 0.000 2.368 337 S HA -0.065 4.409 4.470 0.006 0.000 0.224 337 S C 2.163 176.766 174.600 0.005 0.000 1.029 337 S CA 1.311 59.578 58.200 0.113 0.000 0.988 337 S CB 0.009 63.273 63.200 0.107 0.000 0.838 337 S HN 0.106 nan 8.310 nan 0.000 0.462 338 I N 1.307 121.790 120.570 -0.144 0.000 2.681 338 I HA 0.214 4.388 4.170 0.006 0.000 0.247 338 I C 2.492 178.488 176.117 -0.202 0.000 1.091 338 I CA 0.869 61.854 61.300 -0.525 0.000 1.442 338 I CB -0.945 36.703 38.000 -0.586 0.000 1.219 338 I HN 0.182 nan 8.210 nan 0.000 0.451 339 A N 0.095 122.895 122.820 -0.033 0.000 1.969 339 A HA -0.102 4.221 4.320 0.006 0.000 0.218 339 A C 1.608 179.239 177.584 0.077 0.000 1.169 339 A CA 0.895 52.944 52.037 0.021 0.000 0.635 339 A CB -0.705 18.337 19.000 0.070 0.000 0.810 339 A HN 0.470 nan 8.150 nan 0.000 0.445 340 M N 0.245 119.914 119.600 0.115 0.000 2.253 340 M HA -0.161 4.322 4.480 0.006 0.000 0.199 340 M C -0.228 176.150 176.300 0.130 0.000 0.342 340 M CA 0.952 56.346 55.300 0.156 0.000 0.417 340 M CB -2.002 30.731 32.600 0.221 0.000 1.338 340 M HN 0.608 nan 8.290 nan 0.000 0.920 341 T N -2.729 111.888 114.554 0.105 0.000 2.786 341 T HA 0.660 5.013 4.350 0.006 0.000 0.283 341 T C 0.373 175.139 174.700 0.109 0.000 0.992 341 T CA -0.824 61.325 62.100 0.081 0.000 0.954 341 T CB 1.996 70.867 68.868 0.004 0.000 0.934 341 T HN 0.182 nan 8.240 nan 0.000 0.440 346 S N 2.830 118.561 115.700 0.052 0.000 2.810 346 S HA 0.068 4.542 4.470 0.006 0.000 0.329 346 S C 0.815 175.465 174.600 0.084 0.000 1.231 346 S CA -0.292 57.941 58.200 0.054 0.000 1.042 346 S CB -0.535 62.700 63.200 0.059 0.000 0.756 346 S HN 0.757 nan 8.310 nan 0.000 0.504 347 C N 4.413 123.738 119.300 0.041 0.000 2.703 347 C HA 0.171 4.634 4.460 0.006 0.000 0.411 347 C C 2.179 177.218 174.990 0.082 0.000 1.290 347 C CA 0.219 59.270 59.018 0.054 0.000 2.054 347 C CB -0.541 27.207 27.740 0.013 0.000 2.732 347 C HN 1.007 nan 8.230 nan 0.000 0.650 348 T N 2.738 117.378 114.554 0.144 0.000 2.684 348 T HA -0.192 4.161 4.350 0.006 0.000 0.267 348 T C 1.639 176.345 174.700 0.010 0.000 1.036 348 T CA 2.273 64.518 62.100 0.242 0.000 1.148 348 T CB -0.330 68.610 68.868 0.119 0.000 0.863 348 T HN 1.043 nan 8.240 nan 0.000 0.436 349 V N 0.047 119.890 119.914 -0.118 0.000 3.141 349 V HA -0.046 4.078 4.120 0.006 0.000 0.265 349 V C 1.717 177.588 176.094 -0.372 0.000 1.126 349 V CA 1.572 63.698 62.300 -0.290 0.000 1.141 349 V CB -0.503 31.246 31.823 -0.124 0.000 0.743 349 V HN 0.197 nan 8.190 nan 0.000 0.492 350 D N 1.812 122.031 120.400 -0.302 0.000 2.120 350 D HA 0.052 4.696 4.640 0.006 0.000 0.202 350 D C 2.263 178.225 176.300 -0.564 0.000 0.972 350 D CA 1.768 55.572 54.000 -0.325 0.000 0.837 350 D CB -0.580 40.111 40.800 -0.182 0.000 0.989 350 D HN 0.542 nan 8.370 nan 0.000 0.469 351 G N 0.748 108.930 108.800 -1.030 0.000 2.432 351 G HA2 -0.176 3.788 3.960 0.006 0.000 0.219 351 G HA3 -0.176 3.788 3.960 0.006 0.000 0.219 351 G C 1.782 175.885 174.900 -1.328 0.000 1.135 351 G CA 0.340 44.316 45.100 -1.872 0.000 0.767 351 G HN 0.231 nan 8.290 nan 0.000 0.550 352 L N 0.014 120.605 121.223 -1.054 0.000 2.005 352 L HA -0.057 4.286 4.340 0.006 0.000 0.207 352 L C 2.990 179.389 176.870 -0.784 0.000 1.072 352 L CA 1.408 55.785 54.840 -0.773 0.000 0.744 352 L CB -0.391 41.044 42.059 -1.040 0.000 0.895 352 L HN 0.155 nan 8.230 nan 0.000 0.433 353 K N 0.269 120.215 120.400 -0.756 0.000 2.063 353 K HA -0.193 4.131 4.320 0.006 0.000 0.208 353 K C 2.218 178.671 176.600 -0.244 0.000 1.048 353 K CA 1.482 57.514 56.287 -0.426 0.000 0.928 353 K CB -0.379 31.959 32.500 -0.270 0.000 0.713 353 K HN 0.307 nan 8.250 nan 0.000 0.442 354 A N 1.724 124.389 122.820 -0.259 0.000 1.841 354 A HA -0.219 4.104 4.320 0.006 0.000 0.216 354 A C 2.456 180.025 177.584 -0.026 0.000 1.199 354 A CA 2.759 54.728 52.037 -0.113 0.000 0.621 354 A CB -1.540 17.380 19.000 -0.134 0.000 0.835 354 A HN 0.521 nan 8.150 nan 0.000 0.445 355 T N -1.491 113.005 114.554 -0.097 0.000 2.778 355 T HA -0.262 4.092 4.350 0.006 0.000 0.269 355 T C 1.809 176.531 174.700 0.037 0.000 1.050 355 T CA 2.023 64.116 62.100 -0.011 0.000 1.137 355 T CB -0.363 68.503 68.868 -0.004 0.000 0.860 355 T HN 0.552 nan 8.240 nan 0.000 0.468 356 K N 1.223 121.596 120.400 -0.045 0.000 2.026 356 K HA -0.052 4.272 4.320 0.006 0.000 0.208 356 K C 2.563 179.197 176.600 0.057 0.000 1.048 356 K CA 1.307 57.594 56.287 0.000 0.000 0.929 356 K CB -0.200 32.306 32.500 0.009 0.000 0.713 356 K HN 0.376 nan 8.250 nan 0.000 0.439 357 K N -0.321 120.113 120.400 0.056 0.000 2.097 357 K HA -0.162 4.161 4.320 0.006 0.000 0.206 357 K C 2.008 178.698 176.600 0.150 0.000 1.049 357 K CA 1.378 57.703 56.287 0.062 0.000 0.933 357 K CB -0.189 32.311 32.500 0.000 0.000 0.717 357 K HN 0.188 nan 8.250 nan 0.000 0.442 358 F N 1.469 121.452 119.950 0.054 0.000 2.075 358 F HA -0.200 4.330 4.527 0.006 0.000 0.297 358 F C 1.782 177.567 175.800 -0.024 0.000 1.113 358 F CA 1.358 59.381 58.000 0.037 0.000 1.218 358 F CB -0.072 38.961 39.000 0.055 0.000 0.984 358 F HN -0.064 nan 8.300 nan 0.000 0.472 359 L N -0.094 121.350 121.223 0.369 0.000 2.131 359 L HA -0.221 4.122 4.340 0.006 0.000 0.210 359 L C 2.192 179.109 176.870 0.078 0.000 1.092 359 L CA 1.251 56.224 54.840 0.221 0.000 0.759 359 L CB -0.760 41.388 42.059 0.149 0.000 0.903 359 L HN 0.257 nan 8.230 nan 0.000 0.435 360 Q N -1.484 118.347 119.800 0.051 0.000 2.472 360 Q HA -0.063 4.280 4.340 0.006 0.000 0.208 360 Q C 2.055 178.043 176.000 -0.019 0.000 0.958 360 Q CA 0.536 56.345 55.803 0.009 0.000 0.932 360 Q CB 0.124 28.868 28.738 0.009 0.000 1.007 360 Q HN 0.553 nan 8.270 nan 0.000 0.508 361 C N -0.249 119.023 119.300 -0.047 0.000 2.700 361 C HA 0.220 4.684 4.460 0.006 0.000 0.297 361 C C 1.183 176.079 174.990 -0.156 0.000 1.293 361 C CA -0.621 58.341 59.018 -0.093 0.000 1.756 361 C CB -0.133 27.540 27.740 -0.113 0.000 2.210 361 C HN 0.434 nan 8.230 nan 0.000 0.553 362 L N 1.271 122.390 121.223 -0.174 0.000 2.506 362 L HA 0.344 4.687 4.340 0.006 0.000 0.281 362 L C 1.466 178.288 176.870 -0.081 0.000 1.228 362 L CA 1.598 56.350 54.840 -0.146 0.000 0.850 362 L CB 0.565 42.599 42.059 -0.043 0.000 1.110 362 L HN 0.642 nan 8.230 nan 0.000 0.496 363 G N 2.683 111.442 108.800 -0.068 0.000 2.498 363 G HA2 -0.416 3.547 3.960 0.006 0.000 0.229 363 G HA3 -0.416 3.547 3.960 0.006 0.000 0.229 363 G C 1.298 176.139 174.900 -0.099 0.000 1.156 363 G CA 0.623 45.687 45.100 -0.060 0.000 0.680 363 G HN 0.733 nan 8.290 nan 0.000 0.512 364 R N -0.357 120.055 120.500 -0.147 0.000 2.153 364 R HA -0.136 4.207 4.340 0.006 0.000 0.252 364 R C 1.977 177.972 176.300 -0.508 0.000 1.158 364 R CA 2.662 58.569 56.100 -0.322 0.000 0.975 364 R CB -0.265 29.823 30.300 -0.353 0.000 0.871 364 R HN 0.642 nan 8.270 nan 0.000 0.450 365 Y N -2.777 117.495 120.300 -0.046 0.000 2.437 365 Y HA 0.408 4.961 4.550 0.006 0.000 0.266 365 Y C 0.739 176.627 175.900 -0.019 0.000 1.077 365 Y CA 0.217 58.299 58.100 -0.030 0.000 1.235 365 Y CB 1.727 40.168 38.460 -0.031 0.000 1.303 365 Y HN 0.202 nan 8.280 nan 0.000 0.536 366 G N -0.447 108.410 108.800 0.094 0.000 2.561 366 G HA2 0.080 4.043 3.960 0.006 0.000 0.310 366 G HA3 0.080 4.043 3.960 0.006 0.000 0.310 366 G C -1.094 173.813 174.900 0.012 0.000 1.292 366 G CA -0.748 44.385 45.100 0.054 0.000 0.811 366 G HN -0.152 nan 8.290 nan 0.000 0.482 367 N N -0.227 118.482 118.700 0.016 0.000 2.471 367 N HA 0.295 5.038 4.740 0.006 0.000 0.205 367 N C -0.031 175.476 175.510 -0.005 0.000 1.251 367 N CA 0.555 53.611 53.050 0.011 0.000 0.843 367 N CB 0.139 38.642 38.487 0.027 0.000 1.044 367 N HN 0.456 nan 8.380 nan 0.000 0.461 368 T N -1.313 113.209 114.554 -0.053 0.000 2.792 368 T HA 0.298 4.651 4.350 0.006 0.000 0.303 368 T C -2.396 172.097 174.700 -0.346 0.000 1.310 368 T CA -0.917 61.086 62.100 -0.162 0.000 1.007 368 T CB 2.022 70.854 68.868 -0.059 0.000 1.335 368 T HN -0.224 nan 8.240 nan 0.000 0.504 369 P HA 0.258 nan 4.420 nan 0.000 0.240 369 P C -0.529 176.275 177.300 -0.826 0.000 1.190 369 P CA 0.553 63.051 63.100 -1.003 0.000 0.781 369 P CB 0.071 30.699 31.700 -1.787 0.000 0.931 370 F N -1.229 118.597 119.950 -0.208 0.000 2.561 370 F HA 0.481 5.012 4.527 0.006 0.000 0.321 370 F C 0.327 176.106 175.800 -0.035 0.000 1.065 370 F CA -1.365 56.541 58.000 -0.157 0.000 0.934 370 F CB 1.225 40.100 39.000 -0.208 0.000 1.215 370 F HN -0.422 nan 8.300 nan 0.000 0.471 371 L N 1.224 122.579 121.223 0.219 0.000 2.303 371 L HA 0.619 4.962 4.340 0.006 0.000 0.266 371 L C -1.545 175.528 176.870 0.338 0.000 1.011 371 L CA -0.972 53.991 54.840 0.204 0.000 0.818 371 L CB 2.432 44.517 42.059 0.044 0.000 1.326 371 L HN 0.552 nan 8.230 nan 0.000 0.435 372 F N 1.896 121.964 119.950 0.197 0.000 2.585 372 F HA 0.498 5.028 4.527 0.005 0.000 0.319 372 F C -2.519 173.351 175.800 0.118 0.000 1.165 372 F CA -2.196 55.888 58.000 0.140 0.000 0.949 372 F CB 1.992 41.021 39.000 0.048 0.000 1.218 372 F HN 0.112 nan 8.300 nan 0.000 0.453 373 P HA 0.039 nan 4.420 nan 0.000 0.264 373 P C -0.641 176.374 177.300 -0.473 0.000 1.193 373 P CA 0.043 62.745 63.100 -0.664 0.000 0.763 373 P CB 0.523 31.872 31.700 -0.585 0.000 0.810 374 L N 5.559 126.583 121.223 -0.331 0.000 2.456 374 L HA 0.055 4.399 4.340 0.006 0.000 0.272 374 L C 0.483 177.363 176.870 0.018 0.000 1.189 374 L CA 0.687 55.455 54.840 -0.120 0.000 0.846 374 L CB -0.957 41.063 42.059 -0.064 0.000 1.111 374 L HN 0.505 nan 8.230 nan 0.000 0.475 375 Y N 1.286 121.544 120.300 -0.069 0.000 4.936 375 Y HA -0.119 4.434 4.550 0.006 0.000 0.260 375 Y C 0.890 176.756 175.900 -0.057 0.000 0.928 375 Y CA 1.094 59.161 58.100 -0.055 0.000 1.869 375 Y CB -1.789 36.615 38.460 -0.094 0.000 1.344 375 Y HN 1.060 nan 8.280 nan 0.000 0.521 376 G N -0.491 108.290 108.800 -0.031 0.000 2.629 376 G HA2 -0.074 3.890 3.960 0.006 0.000 0.686 376 G HA3 -0.074 3.890 3.960 0.006 0.000 0.686 376 G C 0.003 174.726 174.900 -0.295 0.000 1.232 376 G CA -0.267 44.752 45.100 -0.136 0.000 0.803 376 G HN 0.027 nan 8.290 nan 0.000 0.638 377 Q N 0.147 119.762 119.800 -0.308 0.000 2.234 377 Q HA -0.100 4.243 4.340 0.006 0.000 0.206 377 Q C 2.739 178.732 176.000 -0.013 0.000 0.980 377 Q CA 2.056 57.764 55.803 -0.159 0.000 0.869 377 Q CB -0.452 28.278 28.738 -0.013 0.000 0.912 377 Q HN 1.186 nan 8.270 nan 0.000 0.436 378 G N 0.967 109.769 108.800 0.002 0.000 2.527 378 G HA2 -0.227 3.737 3.960 0.006 0.000 0.219 378 G HA3 -0.227 3.737 3.960 0.006 0.000 0.219 378 G C 1.247 176.138 174.900 -0.015 0.000 1.117 378 G CA 0.385 45.497 45.100 0.019 0.000 0.759 378 G HN 0.270 nan 8.290 nan 0.000 0.556 379 E N 0.142 120.307 120.200 -0.058 0.000 2.158 379 E HA 0.015 4.369 4.350 0.006 0.000 0.191 379 E C 2.562 179.118 176.600 -0.073 0.000 0.982 379 E CA -0.033 56.310 56.400 -0.096 0.000 0.823 379 E CB -0.143 29.474 29.700 -0.138 0.000 0.766 379 E HN 0.259 nan 8.360 nan 0.000 0.468 380 L N 0.947 122.158 121.223 -0.019 0.000 1.990 380 L HA -0.161 4.182 4.340 0.006 0.000 0.213 380 L C -0.392 176.560 176.870 0.136 0.000 1.072 380 L CA 2.113 56.995 54.840 0.070 0.000 0.755 380 L CB -2.544 39.587 42.059 0.121 0.000 0.889 380 L HN 0.056 nan 8.230 nan 0.000 0.432 381 P HA -0.195 nan 4.420 nan 0.000 0.215 381 P C 1.744 179.072 177.300 0.047 0.000 1.157 381 P CA 1.335 64.470 63.100 0.059 0.000 0.874 381 P CB -0.070 31.643 31.700 0.021 0.000 0.790 382 Q N -1.438 118.311 119.800 -0.084 0.000 2.234 382 Q HA -0.171 4.172 4.340 0.006 0.000 0.206 382 Q C 2.179 177.970 176.000 -0.350 0.000 0.980 382 Q CA 1.294 56.908 55.803 -0.315 0.000 0.869 382 Q CB -0.957 27.552 28.738 -0.382 0.000 0.912 382 Q HN 0.306 nan 8.270 nan 0.000 0.436 383 C N -0.000 119.156 119.300 -0.239 0.000 2.436 383 C HA -0.134 4.330 4.460 0.006 0.000 0.277 383 C C 2.311 177.084 174.990 -0.362 0.000 1.241 383 C CA 0.585 59.394 59.018 -0.349 0.000 1.721 383 C CB -1.079 26.497 27.740 -0.273 0.000 2.043 383 C HN 0.455 nan 8.230 nan 0.000 0.472 384 F N 0.513 120.370 119.950 -0.155 0.000 2.171 384 F HA -0.163 4.368 4.527 0.006 0.000 0.300 384 F C 2.620 178.357 175.800 -0.105 0.000 1.090 384 F CA 1.469 59.398 58.000 -0.117 0.000 1.293 384 F CB -1.055 37.881 39.000 -0.106 0.000 1.013 384 F HN 0.251 nan 8.300 nan 0.000 0.486 385 C N -0.047 119.278 119.300 0.041 0.000 2.422 385 C HA -0.134 4.329 4.460 0.006 0.000 0.279 385 C C 2.804 177.623 174.990 -0.285 0.000 1.305 385 C CA 0.648 59.644 59.018 -0.036 0.000 1.757 385 C CB -1.066 26.522 27.740 -0.253 0.000 1.962 385 C HN 0.391 nan 8.230 nan 0.000 0.499 386 R N -0.169 120.073 120.500 -0.429 0.000 2.066 386 R HA -0.082 4.262 4.340 0.006 0.000 0.232 386 R C 2.315 178.480 176.300 -0.225 0.000 1.131 386 R CA 1.153 56.944 56.100 -0.515 0.000 0.955 386 R CB -0.334 29.343 30.300 -1.039 0.000 0.851 386 R HN 0.437 nan 8.270 nan 0.000 0.432 387 M N 0.347 119.882 119.600 -0.108 0.000 2.086 387 M HA -0.207 4.276 4.480 0.006 0.000 0.261 387 M C 2.634 179.080 176.300 0.243 0.000 1.067 387 M CA 1.201 56.589 55.300 0.148 0.000 1.116 387 M CB -1.327 31.337 32.600 0.106 0.000 1.348 387 M HN 0.308 nan 8.290 nan 0.000 0.407 388 C N 0.642 120.050 119.300 0.180 0.000 2.376 388 C HA -0.217 4.247 4.460 0.006 0.000 0.275 388 C C 2.948 178.138 174.990 0.333 0.000 1.200 388 C CA 1.699 60.876 59.018 0.266 0.000 1.756 388 C CB -1.245 26.724 27.740 0.381 0.000 2.050 388 C HN 0.617 nan 8.230 nan 0.000 0.460 389 A N -0.334 122.660 122.820 0.289 0.000 1.902 389 A HA -0.085 4.239 4.320 0.006 0.000 0.217 389 A C 2.358 180.035 177.584 0.155 0.000 1.181 389 A CA 2.284 54.461 52.037 0.233 0.000 0.623 389 A CB -1.001 18.021 19.000 0.038 0.000 0.818 389 A HN 0.519 nan 8.150 nan 0.000 0.443 390 V N -1.377 118.614 119.914 0.129 0.000 2.317 390 V HA -0.256 3.867 4.120 0.006 0.000 0.251 390 V C 1.609 177.669 176.094 -0.056 0.000 1.065 390 V CA 1.794 64.119 62.300 0.042 0.000 1.049 390 V CB -0.869 31.008 31.823 0.090 0.000 0.651 390 V HN 0.558 nan 8.190 nan 0.000 0.450 391 F N 0.472 120.454 119.950 0.054 0.000 2.873 391 F HA 0.498 5.029 4.527 0.006 0.000 0.289 391 F C 1.549 177.385 175.800 0.061 0.000 1.206 391 F CA 0.435 58.464 58.000 0.049 0.000 1.401 391 F CB -0.176 38.849 39.000 0.041 0.000 0.996 391 F HN 0.221 nan 8.300 nan 0.000 0.511 392 G N -0.264 108.631 108.800 0.159 0.000 2.179 392 G HA2 -0.227 3.737 3.960 0.006 0.000 0.260 392 G HA3 -0.227 3.737 3.960 0.006 0.000 0.260 392 G C 0.769 175.776 174.900 0.179 0.000 0.977 392 G CA -0.228 44.955 45.100 0.139 0.000 0.641 392 G HN 0.806 nan 8.290 nan 0.000 0.533 393 G N -0.051 108.885 108.800 0.226 0.000 2.398 393 G HA2 0.481 4.444 3.960 0.006 0.000 0.246 393 G HA3 0.481 4.444 3.960 0.006 0.000 0.246 393 G C 0.173 175.205 174.900 0.220 0.000 1.289 393 G CA -0.243 44.985 45.100 0.214 0.000 0.869 393 G HN 0.406 nan 8.290 nan 0.000 0.543 394 I N 2.060 122.695 120.570 0.107 0.000 2.336 394 I HA 0.275 4.448 4.170 0.006 0.000 0.292 394 I C -0.595 175.442 176.117 -0.134 0.000 0.991 394 I CA -0.856 60.500 61.300 0.094 0.000 1.227 394 I CB 0.979 39.081 38.000 0.169 0.000 1.366 394 I HN 0.372 nan 8.210 nan 0.000 0.466 395 Y N 4.322 124.644 120.300 0.037 0.000 2.420 395 Y HA 0.449 5.002 4.550 0.006 0.000 0.334 395 Y C 0.037 175.901 175.900 -0.061 0.000 1.094 395 Y CA -0.244 57.857 58.100 0.001 0.000 1.126 395 Y CB 1.949 40.456 38.460 0.077 0.000 1.217 395 Y HN 0.454 nan 8.280 nan 0.000 0.462 396 C N 4.821 124.099 119.300 -0.037 0.000 2.781 396 C HA 0.424 4.888 4.460 0.006 0.000 0.348 396 C C -0.815 174.131 174.990 -0.073 0.000 1.051 396 C CA -1.106 57.864 59.018 -0.079 0.000 1.347 396 C CB -0.728 26.812 27.740 -0.334 0.000 1.846 396 C HN 0.551 nan 8.230 nan 0.000 0.473 397 L N 1.811 122.995 121.223 -0.064 0.000 2.454 397 L HA 0.596 4.939 4.340 0.006 0.000 0.256 397 L C 1.343 178.204 176.870 -0.014 0.000 1.136 397 L CA 0.146 54.906 54.840 -0.133 0.000 0.804 397 L CB 0.102 42.019 42.059 -0.237 0.000 1.181 397 L HN 0.698 nan 8.230 nan 0.000 0.469 398 R N 0.215 120.689 120.500 -0.043 0.000 3.502 398 R HA -0.266 4.077 4.340 0.006 0.000 0.266 398 R C -0.756 175.569 176.300 0.042 0.000 1.077 398 R CA 1.035 57.130 56.100 -0.008 0.000 0.718 398 R CB -1.974 28.330 30.300 0.007 0.000 1.120 398 R HN 0.739 nan 8.270 nan 0.000 0.457 399 H N -0.356 118.673 119.070 -0.069 0.000 2.854 399 H HA 0.413 4.972 4.556 0.006 0.000 0.275 399 H C -0.519 174.747 175.328 -0.103 0.000 1.198 399 H CA 0.022 56.023 56.048 -0.079 0.000 1.489 399 H CB 0.625 30.386 29.762 -0.002 0.000 1.519 399 H HN 0.325 nan 8.280 nan 0.000 0.503 400 S N 2.627 118.286 115.700 -0.068 0.000 2.601 400 S HA 0.460 4.933 4.470 0.006 0.000 0.271 400 S C -0.139 174.434 174.600 -0.046 0.000 1.305 400 S CA -0.861 57.325 58.200 -0.023 0.000 1.022 400 S CB 2.041 65.224 63.200 -0.029 0.000 0.940 400 S HN 0.271 nan 8.310 nan 0.000 0.525 401 V N 2.850 122.750 119.914 -0.024 0.000 2.435 401 V HA 0.279 4.402 4.120 0.006 0.000 0.290 401 V C 0.836 176.870 176.094 -0.099 0.000 1.030 401 V CA -0.680 61.587 62.300 -0.055 0.000 0.881 401 V CB 1.453 33.240 31.823 -0.061 0.000 0.983 401 V HN 0.901 nan 8.190 nan 0.000 0.445 402 Q N 2.185 121.883 119.800 -0.169 0.000 2.033 402 Q HA 0.031 4.374 4.340 0.006 0.000 0.196 402 Q C 0.753 176.458 176.000 -0.492 0.000 0.970 402 Q CA 1.427 57.061 55.803 -0.281 0.000 0.828 402 Q CB 0.183 28.727 28.738 -0.323 0.000 0.895 402 Q HN 0.975 nan 8.270 nan 0.000 0.440 403 C N -2.378 116.564 119.300 -0.598 0.000 3.321 403 C HA 0.702 5.165 4.460 0.006 0.000 0.329 403 C C -0.898 173.843 174.990 -0.416 0.000 1.394 403 C CA -1.421 57.229 59.018 -0.614 0.000 1.291 403 C CB 0.555 27.605 27.740 -1.149 0.000 1.606 403 C HN 0.237 nan 8.230 nan 0.000 0.463 404 L N 1.733 122.741 121.223 -0.359 0.000 2.309 404 L HA 0.609 4.952 4.340 0.006 0.000 0.282 404 L C -0.353 176.336 176.870 -0.302 0.000 1.036 404 L CA -0.631 54.005 54.840 -0.339 0.000 0.806 404 L CB 1.720 43.568 42.059 -0.351 0.000 1.220 404 L HN 0.635 nan 8.230 nan 0.000 0.429 405 V N 4.514 124.266 119.914 -0.271 0.000 2.284 405 V HA 0.140 4.264 4.120 0.006 0.000 0.260 405 V C 0.397 176.388 176.094 -0.172 0.000 1.084 405 V CA -0.445 61.752 62.300 -0.172 0.000 0.894 405 V CB 1.080 32.846 31.823 -0.094 0.000 1.119 405 V HN 0.424 nan 8.190 nan 0.000 0.484 406 V N 3.564 123.389 119.914 -0.149 0.000 2.614 406 V HA 0.153 4.277 4.120 0.006 0.000 0.291 406 V C 0.564 176.618 176.094 -0.068 0.000 1.049 406 V CA -0.303 61.922 62.300 -0.124 0.000 1.038 406 V CB 1.521 33.282 31.823 -0.104 0.000 0.980 406 V HN 0.786 nan 8.190 nan 0.000 0.481 407 D N 3.528 123.895 120.400 -0.055 0.000 2.325 407 D HA 0.091 4.735 4.640 0.006 0.000 0.251 407 D C 0.938 177.227 176.300 -0.019 0.000 1.196 407 D CA -0.269 53.715 54.000 -0.027 0.000 0.866 407 D CB 1.310 42.100 40.800 -0.018 0.000 1.101 407 D HN 0.487 nan 8.370 nan 0.000 0.476 408 K N 3.199 123.594 120.400 -0.009 0.000 2.052 408 K HA -0.266 4.057 4.320 0.006 0.000 0.215 408 K C 1.221 177.819 176.600 -0.003 0.000 1.053 408 K CA 1.905 58.190 56.287 -0.004 0.000 0.934 408 K CB 0.109 32.611 32.500 0.003 0.000 0.717 408 K HN 0.398 nan 8.250 nan 0.000 0.450 409 E N -0.622 119.577 120.200 -0.002 0.000 2.004 409 E HA -0.067 4.286 4.350 0.006 0.000 0.194 409 E C 1.931 178.530 176.600 -0.001 0.000 0.981 409 E CA 1.590 57.990 56.400 0.000 0.000 0.842 409 E CB -0.526 29.176 29.700 0.003 0.000 0.796 409 E HN 0.402 nan 8.360 nan 0.000 0.477 410 S N 0.473 116.172 115.700 -0.001 0.000 2.493 410 S HA -0.188 4.286 4.470 0.006 0.000 0.243 410 S C 0.691 175.287 174.600 -0.006 0.000 0.991 410 S CA 0.947 59.146 58.200 -0.001 0.000 0.957 410 S CB -0.392 62.809 63.200 0.001 0.000 0.756 410 S HN 0.267 nan 8.310 nan 0.000 0.521 411 R N -0.101 120.391 120.500 -0.013 0.000 3.875 411 R HA -0.118 4.226 4.340 0.006 0.000 0.321 411 R C -0.777 175.503 176.300 -0.035 0.000 1.196 411 R CA 1.144 57.231 56.100 -0.022 0.000 0.868 411 R CB -2.032 28.260 30.300 -0.013 0.000 1.333 411 R HN 0.582 nan 8.270 nan 0.000 0.522 412 K N 0.231 120.610 120.400 -0.036 0.000 2.203 412 K HA 0.309 4.632 4.320 0.006 0.000 0.251 412 K C 0.147 176.693 176.600 -0.090 0.000 0.944 412 K CA -0.614 55.645 56.287 -0.047 0.000 0.829 412 K CB 2.326 34.819 32.500 -0.012 0.000 1.125 412 K HN 0.122 nan 8.250 nan 0.000 0.430 413 C N 3.295 122.494 119.300 -0.167 0.000 2.634 413 C HA 0.075 4.538 4.460 0.006 0.000 0.418 413 C C 1.360 176.230 174.990 -0.201 0.000 1.373 413 C CA 0.143 58.945 59.018 -0.361 0.000 1.756 413 C CB -0.733 26.542 27.740 -0.776 0.000 2.589 413 C HN 0.942 nan 8.230 nan 0.000 0.602 414 K N 4.397 124.706 120.400 -0.152 0.000 2.412 414 K HA 0.597 4.920 4.320 0.006 0.000 0.202 414 K C 0.139 176.852 176.600 0.188 0.000 1.102 414 K CA 0.396 56.722 56.287 0.064 0.000 1.027 414 K CB 0.409 32.925 32.500 0.026 0.000 0.931 414 K HN 0.779 nan 8.250 nan 0.000 0.557 415 A N 0.637 123.481 122.820 0.040 0.000 2.456 415 A HA 0.512 4.836 4.320 0.006 0.000 0.294 415 A C -1.534 176.039 177.584 -0.019 0.000 1.057 415 A CA -0.290 51.849 52.037 0.170 0.000 0.623 415 A CB 0.841 19.914 19.000 0.122 0.000 1.338 415 A HN 0.306 nan 8.150 nan 0.000 0.464 416 V N -2.037 117.922 119.914 0.075 0.000 3.141 416 V HA 0.926 5.049 4.120 0.006 0.000 0.312 416 V C -0.965 175.126 176.094 -0.004 0.000 1.157 416 V CA -0.932 61.353 62.300 -0.025 0.000 1.041 416 V CB 1.898 33.734 31.823 0.022 0.000 1.071 416 V HN 0.965 nan 8.190 nan 0.000 0.441 417 I N 2.542 123.074 120.570 -0.064 0.000 2.468 417 I HA 0.440 4.613 4.170 0.006 0.000 0.285 417 I C -0.894 175.205 176.117 -0.031 0.000 1.039 417 I CA -0.488 60.804 61.300 -0.014 0.000 1.074 417 I CB 1.703 39.700 38.000 -0.005 0.000 1.228 417 I HN 0.976 nan 8.210 nan 0.000 0.436 418 D N 4.555 124.978 120.400 0.038 0.000 2.433 418 D HA 0.046 4.690 4.640 0.006 0.000 0.255 418 D C 1.082 177.321 176.300 -0.101 0.000 1.226 418 D CA -0.476 53.516 54.000 -0.014 0.000 1.015 418 D CB 0.547 41.408 40.800 0.103 0.000 1.091 418 D HN 0.657 nan 8.370 nan 0.000 0.527 419 Q N -1.000 118.614 119.800 -0.310 0.000 2.181 419 Q HA -0.168 4.175 4.340 0.006 0.000 0.205 419 Q C 1.113 176.907 176.000 -0.344 0.000 0.980 419 Q CA 1.342 56.918 55.803 -0.378 0.000 0.862 419 Q CB -0.612 27.762 28.738 -0.607 0.000 0.905 419 Q HN 0.433 nan 8.270 nan 0.000 0.429 420 F N 0.700 120.584 119.950 -0.110 0.000 2.804 420 F HA 0.327 4.858 4.527 0.006 0.000 0.303 420 F C 1.654 177.459 175.800 0.009 0.000 1.154 420 F CA 0.418 58.388 58.000 -0.048 0.000 1.401 420 F CB 0.061 39.030 39.000 -0.051 0.000 1.106 420 F HN 0.310 nan 8.300 nan 0.000 0.568 421 G N -0.240 108.649 108.800 0.149 0.000 2.189 421 G HA2 -0.316 3.647 3.960 0.006 0.000 0.267 421 G HA3 -0.316 3.647 3.960 0.006 0.000 0.267 421 G C 0.455 175.446 174.900 0.150 0.000 0.975 421 G CA -0.072 45.117 45.100 0.149 0.000 0.644 421 G HN 0.407 nan 8.290 nan 0.000 0.537 422 Q N 0.038 119.946 119.800 0.180 0.000 2.330 422 Q HA 0.279 4.622 4.340 0.006 0.000 0.279 422 Q C 0.600 176.682 176.000 0.137 0.000 1.024 422 Q CA 0.143 56.043 55.803 0.162 0.000 0.900 422 Q CB 0.719 29.579 28.738 0.203 0.000 1.221 422 Q HN 0.446 nan 8.270 nan 0.000 0.396 423 R N 3.563 124.135 120.500 0.119 0.000 2.229 423 R HA 0.380 4.724 4.340 0.006 0.000 0.332 423 R C -1.035 175.337 176.300 0.120 0.000 0.989 423 R CA -0.304 55.859 56.100 0.104 0.000 0.842 423 R CB 0.414 30.768 30.300 0.090 0.000 1.119 423 R HN 0.593 nan 8.270 nan 0.000 0.456 424 I N 6.412 127.060 120.570 0.130 0.000 2.362 424 I HA 0.305 4.478 4.170 0.006 0.000 0.289 424 I C 0.073 176.302 176.117 0.187 0.000 0.994 424 I CA -0.810 60.588 61.300 0.164 0.000 1.158 424 I CB 1.852 39.937 38.000 0.143 0.000 1.315 424 I HN 0.504 nan 8.210 nan 0.000 0.451 425 I N 4.921 125.601 120.570 0.184 0.000 2.428 425 I HA 0.301 4.474 4.170 0.006 0.000 0.289 425 I C 0.396 176.600 176.117 0.146 0.000 1.019 425 I CA 0.384 61.790 61.300 0.176 0.000 1.351 425 I CB 1.595 39.664 38.000 0.115 0.000 1.412 425 I HN 0.590 nan 8.210 nan 0.000 0.513 426 S N 4.091 119.845 115.700 0.090 0.000 2.607 426 S HA 0.450 4.923 4.470 0.006 0.000 0.273 426 S C 0.089 174.526 174.600 -0.272 0.000 1.148 426 S CA -0.681 57.396 58.200 -0.205 0.000 0.833 426 S CB 1.707 64.509 63.200 -0.664 0.000 1.130 426 S HN 0.509 nan 8.310 nan 0.000 0.470 427 K N 0.944 121.131 120.400 -0.356 0.000 2.242 427 K HA 0.340 4.664 4.320 0.006 0.000 0.200 427 K C 0.295 176.452 176.600 -0.740 0.000 1.050 427 K CA 1.081 57.096 56.287 -0.453 0.000 0.981 427 K CB -0.014 32.197 32.500 -0.482 0.000 0.795 427 K HN 0.571 nan 8.250 nan 0.000 0.477 428 H N -1.431 117.450 119.070 -0.315 0.000 2.797 428 H HA 0.400 4.959 4.556 0.006 0.000 0.372 428 H C -0.984 173.985 175.328 -0.597 0.000 1.168 428 H CA -0.874 55.077 56.048 -0.162 0.000 1.163 428 H CB 1.449 31.280 29.762 0.116 0.000 1.778 428 H HN -0.171 nan 8.280 nan 0.000 0.551 429 F N 1.375 121.402 119.950 0.129 0.000 2.617 429 F HA 0.386 4.917 4.527 0.006 0.000 0.325 429 F C -0.178 175.651 175.800 0.048 0.000 1.179 429 F CA -0.520 57.492 58.000 0.021 0.000 0.965 429 F CB 1.466 40.420 39.000 -0.076 0.000 1.232 429 F HN 0.178 nan 8.300 nan 0.000 0.461 430 I N 5.011 125.695 120.570 0.189 0.000 2.354 430 I HA 0.531 4.705 4.170 0.006 0.000 0.292 430 I C -0.639 175.528 176.117 0.084 0.000 0.989 430 I CA -0.590 60.812 61.300 0.170 0.000 1.188 430 I CB 1.662 39.733 38.000 0.118 0.000 1.342 430 I HN 0.462 nan 8.210 nan 0.000 0.457 431 I N 5.308 125.922 120.570 0.074 0.000 2.499 431 I HA 0.251 4.425 4.170 0.006 0.000 0.288 431 I C -0.038 176.141 176.117 0.102 0.000 1.048 431 I CA -0.739 60.592 61.300 0.051 0.000 1.062 431 I CB 2.020 40.034 38.000 0.023 0.000 1.238 431 I HN 0.537 nan 8.210 nan 0.000 0.426 432 E N 4.791 125.107 120.200 0.193 0.000 2.360 432 E HA -0.060 4.294 4.350 0.006 0.000 0.269 432 E C 0.540 177.300 176.600 0.267 0.000 1.022 432 E CA 0.349 56.911 56.400 0.270 0.000 0.887 432 E CB 1.130 31.059 29.700 0.383 0.000 0.990 432 E HN 0.744 nan 8.360 nan 0.000 0.426 433 D N 3.085 123.604 120.400 0.199 0.000 2.248 433 D HA -0.281 4.363 4.640 0.006 0.000 0.189 433 D C 1.339 177.752 176.300 0.188 0.000 1.011 433 D CA 2.775 56.894 54.000 0.198 0.000 0.868 433 D CB 0.119 41.110 40.800 0.319 0.000 0.931 433 D HN 0.440 nan 8.370 nan 0.000 0.449 434 S N -1.183 114.596 115.700 0.132 0.000 2.400 434 S HA -0.246 4.227 4.470 0.006 0.000 0.234 434 S C 1.487 176.023 174.600 -0.107 0.000 1.049 434 S CA 1.321 59.502 58.200 -0.031 0.000 1.039 434 S CB -0.727 62.380 63.200 -0.155 0.000 0.856 434 S HN 0.469 nan 8.310 nan 0.000 0.465 435 Y N 1.302 121.644 120.300 0.070 0.000 2.488 435 Y HA 0.327 4.880 4.550 0.006 0.000 0.319 435 Y C 0.464 176.380 175.900 0.027 0.000 1.212 435 Y CA -0.070 58.054 58.100 0.040 0.000 1.273 435 Y CB -0.547 37.931 38.460 0.030 0.000 1.074 435 Y HN 0.151 nan 8.280 nan 0.000 0.503 436 L N -0.190 121.119 121.223 0.143 0.000 2.331 436 L HA 0.385 4.729 4.340 0.006 0.000 0.275 436 L C 0.484 177.420 176.870 0.111 0.000 1.022 436 L CA -1.164 53.748 54.840 0.120 0.000 0.812 436 L CB 1.529 43.670 42.059 0.137 0.000 1.257 436 L HN 0.009 nan 8.230 nan 0.000 0.435 437 S N 0.000 115.755 115.700 0.092 0.000 2.579 437 S HA 0.050 4.523 4.470 0.006 0.000 0.275 437 S C 0.751 175.413 174.600 0.103 0.000 1.345 437 S CA -0.519 57.729 58.200 0.080 0.000 1.031 437 S CB 0.845 64.083 63.200 0.062 0.000 0.892 437 S HN 0.706 nan 8.310 nan 0.000 0.529 438 E N 1.129 121.379 120.200 0.083 0.000 2.267 438 E HA -0.221 4.132 4.350 0.006 0.000 0.197 438 E C 1.845 178.500 176.600 0.091 0.000 0.998 438 E CA 1.112 57.566 56.400 0.091 0.000 0.830 438 E CB -0.222 29.516 29.700 0.063 0.000 0.751 438 E HN 0.809 nan 8.360 nan 0.000 0.491 439 N N 0.100 118.847 118.700 0.079 0.000 2.092 439 N HA -0.123 4.621 4.740 0.006 0.000 0.189 439 N C 1.549 177.108 175.510 0.083 0.000 1.040 439 N CA 1.479 54.570 53.050 0.068 0.000 0.845 439 N CB 0.102 38.623 38.487 0.057 0.000 1.017 439 N HN -0.037 nan 8.380 nan 0.000 0.426 440 T N 0.001 114.617 114.554 0.103 0.000 2.802 440 T HA -0.139 4.215 4.350 0.006 0.000 0.269 440 T C 1.434 176.250 174.700 0.193 0.000 1.062 440 T CA 0.953 63.139 62.100 0.143 0.000 1.133 440 T CB -0.271 68.692 68.868 0.157 0.000 0.852 440 T HN 0.474 nan 8.240 nan 0.000 0.485 441 C N 1.762 121.169 119.300 0.179 0.000 2.881 441 C HA 0.274 4.738 4.460 0.006 0.000 0.290 441 C C 2.570 177.591 174.990 0.052 0.000 1.362 441 C CA -0.484 58.614 59.018 0.133 0.000 1.757 441 C CB -1.387 26.544 27.740 0.318 0.000 2.265 441 C HN 0.668 nan 8.230 nan 0.000 0.600 442 S N 1.669 117.395 115.700 0.043 0.000 2.400 442 S HA -0.191 4.282 4.470 0.006 0.000 0.232 442 S C 1.746 176.334 174.600 -0.020 0.000 1.025 442 S CA 1.132 59.347 58.200 0.026 0.000 0.993 442 S CB -0.272 62.943 63.200 0.026 0.000 0.808 442 S HN 0.718 nan 8.310 nan 0.000 0.478 443 R N 0.549 121.007 120.500 -0.070 0.000 2.173 443 R HA 0.263 4.606 4.340 0.006 0.000 0.208 443 R C -0.016 176.166 176.300 -0.196 0.000 1.035 443 R CA 0.129 56.164 56.100 -0.109 0.000 1.004 443 R CB -0.131 30.106 30.300 -0.104 0.000 0.917 443 R HN 0.250 nan 8.270 nan 0.000 0.462 444 V N 2.628 122.348 119.914 -0.324 0.000 2.557 444 V HA -0.081 4.042 4.120 0.006 0.000 0.301 444 V C 0.217 176.016 176.094 -0.492 0.000 1.026 444 V CA 0.270 62.242 62.300 -0.546 0.000 1.137 444 V CB 0.767 32.044 31.823 -0.909 0.000 0.917 444 V HN 0.181 nan 8.190 nan 0.000 0.484 445 Q N 4.743 124.302 119.800 -0.402 0.000 2.257 445 Q HA 0.451 4.794 4.340 0.006 0.000 0.255 445 Q C -1.390 174.444 176.000 -0.276 0.000 0.920 445 Q CA -0.030 55.639 55.803 -0.224 0.000 0.927 445 Q CB 0.997 29.666 28.738 -0.114 0.000 1.229 445 Q HN 0.619 nan 8.270 nan 0.000 0.433 446 Y N 1.456 121.755 120.300 -0.001 0.000 2.650 446 Y HA 0.663 5.216 4.550 0.005 0.000 0.331 446 Y C 0.235 176.139 175.900 0.006 0.000 1.082 446 Y CA -1.092 57.016 58.100 0.013 0.000 1.171 446 Y CB 1.904 40.380 38.460 0.026 0.000 1.326 446 Y HN 0.490 nan 8.280 nan 0.000 0.513 447 R N 0.109 120.731 120.500 0.202 0.000 2.939 447 R HA 0.531 4.874 4.340 0.006 0.000 0.254 447 R C -1.523 174.806 176.300 0.048 0.000 1.123 447 R CA -1.179 54.968 56.100 0.079 0.000 1.020 447 R CB 2.043 32.362 30.300 0.032 0.000 1.206 447 R HN 0.542 nan 8.270 nan 0.000 0.491 448 Q N 0.850 120.638 119.800 -0.020 0.000 2.375 448 Q HA 0.492 4.836 4.340 0.006 0.000 0.271 448 Q C -1.473 174.472 176.000 -0.090 0.000 1.074 448 Q CA -0.426 55.354 55.803 -0.038 0.000 0.808 448 Q CB 1.895 30.615 28.738 -0.030 0.000 1.327 448 Q HN 0.454 nan 8.270 nan 0.000 0.441 449 I N 1.799 122.318 120.570 -0.084 0.000 2.354 449 I HA 0.382 4.556 4.170 0.006 0.000 0.292 449 I C -0.330 175.696 176.117 -0.152 0.000 0.989 449 I CA -0.621 60.606 61.300 -0.121 0.000 1.188 449 I CB 1.983 39.917 38.000 -0.109 0.000 1.342 449 I HN 0.453 nan 8.210 nan 0.000 0.457 450 S N 6.571 122.176 115.700 -0.158 0.000 2.513 450 S HA 0.492 4.965 4.470 0.006 0.000 0.276 450 S C -0.147 174.311 174.600 -0.238 0.000 1.254 450 S CA -0.681 57.420 58.200 -0.165 0.000 1.053 450 S CB 0.646 63.788 63.200 -0.096 0.000 0.958 450 S HN 0.436 nan 8.310 nan 0.000 0.491 451 R N 1.154 121.404 120.500 -0.417 0.000 2.750 451 R HA 0.796 5.140 4.340 0.006 0.000 0.281 451 R C -1.080 174.986 176.300 -0.391 0.000 0.972 451 R CA -0.749 55.024 56.100 -0.545 0.000 0.912 451 R CB 2.140 31.711 30.300 -1.215 0.000 1.187 451 R HN 0.654 nan 8.270 nan 0.000 0.464 452 A N 1.371 124.041 122.820 -0.249 0.000 2.486 452 A HA 0.619 4.942 4.320 0.006 0.000 0.300 452 A C -1.352 176.114 177.584 -0.196 0.000 1.048 452 A CA -0.571 51.290 52.037 -0.293 0.000 0.696 452 A CB 2.054 20.853 19.000 -0.335 0.000 1.278 452 A HN 0.343 nan 8.150 nan 0.000 0.405 453 V N 3.709 123.505 119.914 -0.196 0.000 2.419 453 V HA 0.378 4.501 4.120 0.006 0.000 0.287 453 V C -0.565 175.469 176.094 -0.099 0.000 1.017 453 V CA -0.124 62.063 62.300 -0.188 0.000 0.844 453 V CB 1.024 32.821 31.823 -0.043 0.000 1.011 453 V HN 0.781 nan 8.190 nan 0.000 0.429 454 L N 5.317 126.456 121.223 -0.139 0.000 2.334 454 L HA 0.678 5.021 4.340 0.006 0.000 0.272 454 L C -0.548 176.339 176.870 0.028 0.000 1.020 454 L CA -0.746 54.037 54.840 -0.095 0.000 0.812 454 L CB 2.133 43.985 42.059 -0.345 0.000 1.264 454 L HN 0.396 nan 8.230 nan 0.000 0.439 455 I N 1.332 121.977 120.570 0.125 0.000 2.406 455 I HA 0.418 4.592 4.170 0.006 0.000 0.290 455 I C -0.142 176.026 176.117 0.085 0.000 0.999 455 I CA -0.205 61.196 61.300 0.169 0.000 1.124 455 I CB 2.088 40.230 38.000 0.236 0.000 1.289 455 I HN 0.703 nan 8.210 nan 0.000 0.441 456 T N -0.132 114.478 114.554 0.094 0.000 2.887 456 T HA 0.315 4.669 4.350 0.006 0.000 0.292 456 T C 0.051 174.858 174.700 0.178 0.000 1.087 456 T CA -0.718 61.438 62.100 0.093 0.000 1.009 456 T CB 2.112 71.016 68.868 0.061 0.000 1.203 456 T HN 0.620 nan 8.240 nan 0.000 0.518 457 D N -0.956 119.542 120.400 0.164 0.000 2.340 457 D HA 0.321 4.964 4.640 0.006 0.000 0.217 457 D C 0.705 177.149 176.300 0.240 0.000 1.081 457 D CA -0.180 53.907 54.000 0.145 0.000 0.842 457 D CB -0.021 40.812 40.800 0.054 0.000 0.934 457 D HN 0.976 nan 8.370 nan 0.000 0.511 458 G N -0.779 108.221 108.800 0.335 0.000 2.632 458 G HA2 0.373 4.336 3.960 0.006 0.000 0.292 458 G HA3 0.373 4.336 3.960 0.006 0.000 0.292 458 G C -1.439 173.422 174.900 -0.065 0.000 1.465 458 G CA -0.619 44.641 45.100 0.267 0.000 0.824 458 G HN 0.073 nan 8.290 nan 0.000 0.509 459 S N -1.120 114.359 115.700 -0.369 0.000 2.592 459 S HA 0.291 4.764 4.470 0.006 0.000 0.271 459 S C 1.917 176.348 174.600 -0.282 0.000 1.326 459 S CA 0.054 57.870 58.200 -0.640 0.000 1.024 459 S CB 1.176 64.041 63.200 -0.558 0.000 0.921 459 S HN 1.534 nan 8.310 nan 0.000 0.527 460 V N 2.496 122.245 119.914 -0.275 0.000 2.515 460 V HA 0.163 4.286 4.120 0.006 0.000 0.250 460 V C 0.815 176.813 176.094 -0.159 0.000 1.058 460 V CA 1.025 63.170 62.300 -0.259 0.000 1.064 460 V CB -0.903 30.756 31.823 -0.272 0.000 0.675 460 V HN 0.604 nan 8.190 nan 0.000 0.461 461 L N 1.428 122.575 121.223 -0.126 0.000 2.384 461 L HA 0.494 4.838 4.340 0.006 0.000 0.261 461 L C 0.012 176.847 176.870 -0.058 0.000 1.024 461 L CA -0.828 53.972 54.840 -0.067 0.000 0.899 461 L CB 0.709 42.744 42.059 -0.040 0.000 1.243 461 L HN 0.188 nan 8.230 nan 0.000 0.449 462 K N 2.493 122.867 120.400 -0.044 0.000 2.448 462 K HA 0.394 4.718 4.320 0.006 0.000 0.278 462 K C -0.146 176.455 176.600 0.001 0.000 1.009 462 K CA 0.704 56.981 56.287 -0.017 0.000 0.995 462 K CB 0.358 32.857 32.500 -0.003 0.000 0.917 462 K HN 0.777 nan 8.250 nan 0.000 0.481 463 T N -0.181 114.383 114.554 0.017 0.000 2.787 463 T HA 0.223 4.577 4.350 0.006 0.000 0.297 463 T C 0.053 174.773 174.700 0.033 0.000 1.221 463 T CA -0.796 61.318 62.100 0.023 0.000 1.006 463 T CB 1.073 69.955 68.868 0.023 0.000 1.328 463 T HN 0.486 nan 8.240 nan 0.000 0.509 464 D N 1.146 121.563 120.400 0.029 0.000 2.149 464 D HA 0.257 4.900 4.640 0.006 0.000 0.201 464 D C 1.157 177.477 176.300 0.033 0.000 0.972 464 D CA 0.991 55.008 54.000 0.029 0.000 0.835 464 D CB -0.175 40.639 40.800 0.023 0.000 0.966 464 D HN 0.828 nan 8.370 nan 0.000 0.476 465 A N 1.423 124.264 122.820 0.035 0.000 3.016 465 A HA 0.210 4.533 4.320 0.006 0.000 0.303 465 A C 0.414 178.031 177.584 0.055 0.000 1.507 465 A CA -0.527 51.532 52.037 0.038 0.000 1.196 465 A CB -0.130 18.889 19.000 0.033 0.000 1.169 465 A HN 0.101 nan 8.150 nan 0.000 0.544 466 D N 0.705 121.149 120.400 0.073 0.000 2.363 466 D HA -0.096 4.547 4.640 0.006 0.000 0.220 466 D C 0.245 176.646 176.300 0.168 0.000 0.994 466 D CA 0.605 54.687 54.000 0.136 0.000 0.890 466 D CB 0.153 41.054 40.800 0.169 0.000 0.906 466 D HN 0.295 nan 8.370 nan 0.000 0.530 467 Q N 1.173 121.022 119.800 0.083 0.000 2.844 467 Q HA 0.163 4.507 4.340 0.006 0.000 0.235 467 Q C -0.334 175.707 176.000 0.069 0.000 1.336 467 Q CA 0.042 55.878 55.803 0.055 0.000 1.026 467 Q CB 0.063 28.802 28.738 0.002 0.000 1.513 467 Q HN 0.632 nan 8.270 nan 0.000 0.577 468 Q N -1.499 118.371 119.800 0.116 0.000 2.309 468 Q HA 0.469 4.813 4.340 0.006 0.000 0.273 468 Q C -1.100 174.941 176.000 0.067 0.000 1.040 468 Q CA -0.840 55.008 55.803 0.076 0.000 0.834 468 Q CB 1.204 29.977 28.738 0.058 0.000 1.345 468 Q HN -0.005 nan 8.270 nan 0.000 0.414 469 V N 2.572 122.501 119.914 0.025 0.000 2.389 469 V HA 0.336 4.460 4.120 0.006 0.000 0.264 469 V C -0.028 176.059 176.094 -0.011 0.000 1.049 469 V CA -0.052 62.231 62.300 -0.028 0.000 0.932 469 V CB 0.122 31.895 31.823 -0.083 0.000 1.011 469 V HN 0.845 nan 8.190 nan 0.000 0.475 470 S N 5.410 121.098 115.700 -0.020 0.000 2.689 470 S HA 0.863 5.337 4.470 0.006 0.000 0.306 470 S C -0.538 174.053 174.600 -0.015 0.000 1.104 470 S CA -0.836 57.365 58.200 0.001 0.000 0.973 470 S CB 2.650 65.851 63.200 0.001 0.000 1.121 470 S HN 0.633 nan 8.310 nan 0.000 0.523 471 I N 0.895 121.475 120.570 0.017 0.000 2.619 471 I HA 0.609 4.783 4.170 0.006 0.000 0.292 471 I C -1.787 174.360 176.117 0.049 0.000 1.100 471 I CA -1.139 60.163 61.300 0.003 0.000 1.043 471 I CB 1.605 39.579 38.000 -0.043 0.000 1.239 471 I HN 0.772 nan 8.210 nan 0.000 0.420 472 L N 6.116 127.366 121.223 0.044 0.000 2.323 472 L HA 0.682 5.026 4.340 0.006 0.000 0.265 472 L C -1.080 175.843 176.870 0.088 0.000 1.012 472 L CA -0.231 54.656 54.840 0.077 0.000 0.820 472 L CB 2.440 44.531 42.059 0.053 0.000 1.334 472 L HN 0.577 nan 8.230 nan 0.000 0.427 473 T N 2.372 117.002 114.554 0.127 0.000 2.881 473 T HA 0.429 4.783 4.350 0.006 0.000 0.291 473 T C -0.989 173.785 174.700 0.123 0.000 0.990 473 T CA -0.287 61.882 62.100 0.114 0.000 0.976 473 T CB 1.598 70.542 68.868 0.126 0.000 0.970 473 T HN 0.254 nan 8.240 nan 0.000 0.438 474 V N 6.511 126.479 119.914 0.090 0.000 2.350 474 V HA 0.379 4.502 4.120 0.006 0.000 0.276 474 V C -2.258 173.843 176.094 0.012 0.000 1.028 474 V CA -2.145 60.213 62.300 0.096 0.000 0.860 474 V CB 1.077 32.957 31.823 0.094 0.000 0.990 474 V HN 0.653 nan 8.190 nan 0.000 0.453 475 P HA 0.339 nan 4.420 nan 0.000 0.275 475 P C 0.002 177.258 177.300 -0.072 0.000 1.227 475 P CA 0.019 62.983 63.100 -0.227 0.000 0.781 475 P CB 0.820 32.085 31.700 -0.726 0.000 0.906 476 A N 3.147 125.949 122.820 -0.031 0.000 2.307 476 A HA 0.112 4.435 4.320 0.006 0.000 0.271 476 A C 0.860 178.441 177.584 -0.005 0.000 1.188 476 A CA 0.554 52.593 52.037 0.004 0.000 0.810 476 A CB -0.080 18.918 19.000 -0.002 0.000 1.123 476 A HN 0.678 nan 8.150 nan 0.000 0.509 477 E N -1.475 118.729 120.200 0.006 0.000 3.001 477 E HA 0.077 4.430 4.350 0.006 0.000 0.211 477 E C -0.469 176.132 176.600 0.003 0.000 1.026 477 E CA -0.277 56.128 56.400 0.009 0.000 1.614 477 E CB -0.189 29.524 29.700 0.021 0.000 1.672 477 E HN 0.650 nan 8.360 nan 0.000 0.869 478 E N 2.652 122.855 120.200 0.006 0.000 2.404 478 E HA 0.060 4.413 4.350 0.006 0.000 0.261 478 E C -1.900 174.687 176.600 -0.021 0.000 1.074 478 E CA -1.370 55.031 56.400 0.003 0.000 0.917 478 E CB 0.155 29.866 29.700 0.018 0.000 0.965 478 E HN -0.070 nan 8.360 nan 0.000 0.433 479 P HA -0.126 nan 4.420 nan 0.000 0.213 479 P C 1.015 178.267 177.300 -0.080 0.000 1.170 479 P CA 1.616 64.691 63.100 -0.042 0.000 0.902 479 P CB 0.149 31.838 31.700 -0.018 0.000 0.789 480 G N -1.327 107.455 108.800 -0.029 0.000 2.920 480 G HA2 -0.012 3.951 3.960 0.006 0.000 0.208 480 G HA3 -0.012 3.951 3.960 0.006 0.000 0.208 480 G C 0.592 175.525 174.900 0.054 0.000 1.159 480 G CA 0.039 45.141 45.100 0.003 0.000 0.784 480 G HN 0.305 nan 8.290 nan 0.000 0.535 481 S N -0.462 115.243 115.700 0.007 0.000 2.592 481 S HA 0.623 5.097 4.470 0.006 0.000 0.271 481 S C -0.569 174.032 174.600 0.002 0.000 1.326 481 S CA -0.546 57.719 58.200 0.108 0.000 1.024 481 S CB 0.401 63.638 63.200 0.061 0.000 0.921 481 S HN 0.049 nan 8.310 nan 0.000 0.527 482 F N 0.902 120.863 119.950 0.018 0.000 2.613 482 F HA 0.679 5.208 4.527 0.004 0.000 0.342 482 F C 0.626 176.439 175.800 0.022 0.000 1.066 482 F CA -1.058 56.956 58.000 0.023 0.000 1.002 482 F CB 0.795 39.808 39.000 0.023 0.000 1.319 482 F HN 0.616 nan 8.300 nan 0.000 0.495 483 A N 0.911 123.867 122.820 0.227 0.000 2.409 483 A HA 0.546 4.869 4.320 0.006 0.000 0.267 483 A C -0.835 176.827 177.584 0.129 0.000 1.127 483 A CA -0.379 51.738 52.037 0.134 0.000 0.795 483 A CB -0.197 18.873 19.000 0.116 0.000 1.061 483 A HN 0.473 nan 8.150 nan 0.000 0.502 484 V N 4.455 124.424 119.914 0.092 0.000 2.383 484 V HA 0.378 4.502 4.120 0.006 0.000 0.275 484 V C 0.490 176.622 176.094 0.064 0.000 1.036 484 V CA -0.381 61.963 62.300 0.073 0.000 0.889 484 V CB 0.823 32.684 31.823 0.063 0.000 0.985 484 V HN 0.992 nan 8.190 nan 0.000 0.459 485 R N 4.265 124.798 120.500 0.055 0.000 2.295 485 R HA 0.726 5.069 4.340 0.006 0.000 0.324 485 R C -0.920 175.402 176.300 0.038 0.000 0.968 485 R CA -0.599 55.528 56.100 0.046 0.000 0.837 485 R CB 1.729 32.049 30.300 0.034 0.000 1.133 485 R HN 0.461 nan 8.270 nan 0.000 0.450 486 V N 4.980 124.918 119.914 0.040 0.000 2.370 486 V HA 0.530 4.653 4.120 0.006 0.000 0.283 486 V C -0.580 175.533 176.094 0.032 0.000 1.023 486 V CA -0.688 61.642 62.300 0.050 0.000 0.857 486 V CB 0.834 32.692 31.823 0.058 0.000 0.985 486 V HN 0.867 nan 8.190 nan 0.000 0.443 487 I N 6.167 126.758 120.570 0.035 0.000 2.330 487 I HA 0.465 4.638 4.170 0.006 0.000 0.289 487 I C 0.102 176.228 176.117 0.014 0.000 1.001 487 I CA -0.312 60.976 61.300 -0.021 0.000 1.193 487 I CB 1.591 39.538 38.000 -0.089 0.000 1.345 487 I HN 0.754 nan 8.210 nan 0.000 0.461 488 E N 8.217 128.413 120.200 -0.007 0.000 2.146 488 E HA 0.452 4.805 4.350 0.006 0.000 0.282 488 E C -1.448 175.152 176.600 0.001 0.000 0.989 488 E CA -0.578 55.840 56.400 0.029 0.000 0.799 488 E CB 1.130 30.825 29.700 -0.007 0.000 1.088 488 E HN 0.554 nan 8.360 nan 0.000 0.397 489 L N 4.942 126.198 121.223 0.055 0.000 2.317 489 L HA 0.432 4.776 4.340 0.006 0.000 0.281 489 L C 0.318 177.286 176.870 0.162 0.000 1.024 489 L CA -1.211 53.621 54.840 -0.013 0.000 0.810 489 L CB 1.141 43.129 42.059 -0.119 0.000 1.240 489 L HN 0.719 nan 8.230 nan 0.000 0.427 490 C N -0.136 119.219 119.300 0.091 0.000 2.362 490 C HA 0.379 4.842 4.460 0.006 0.000 0.363 490 C C 1.971 176.852 174.990 -0.182 0.000 1.220 490 C CA -0.240 58.752 59.018 -0.043 0.000 2.379 490 C CB 1.132 28.902 27.740 0.050 0.000 2.351 490 C HN 0.976 nan 8.230 nan 0.000 0.582 491 S N 1.141 116.654 115.700 -0.312 0.000 2.419 491 S HA -0.163 4.311 4.470 0.006 0.000 0.235 491 S C 1.539 176.010 174.600 -0.215 0.000 1.019 491 S CA 1.741 59.773 58.200 -0.280 0.000 0.982 491 S CB -1.006 62.006 63.200 -0.314 0.000 0.789 491 S HN 0.883 nan 8.310 nan 0.000 0.490 492 S N 2.011 117.613 115.700 -0.164 0.000 2.442 492 S HA -0.085 4.388 4.470 0.006 0.000 0.236 492 S C 2.099 176.616 174.600 -0.139 0.000 1.007 492 S CA 1.455 59.575 58.200 -0.134 0.000 0.965 492 S CB -1.000 62.150 63.200 -0.082 0.000 0.773 492 S HN 0.960 nan 8.310 nan 0.000 0.504 493 T N -1.330 113.159 114.554 -0.109 0.000 3.098 493 T HA 0.048 4.401 4.350 0.006 0.000 0.266 493 T C 0.775 175.375 174.700 -0.167 0.000 1.145 493 T CA 0.606 62.678 62.100 -0.046 0.000 1.092 493 T CB -0.519 68.369 68.868 0.034 0.000 0.908 493 T HN 0.142 nan 8.240 nan 0.000 0.526 494 M N 1.810 121.241 119.600 -0.281 0.000 2.620 494 M HA -0.136 4.348 4.480 0.006 0.000 0.208 494 M C 0.844 176.976 176.300 -0.279 0.000 0.468 494 M CA 1.099 56.120 55.300 -0.466 0.000 0.603 494 M CB -2.366 29.552 32.600 -1.137 0.000 2.246 494 M HN 0.693 nan 8.290 nan 0.000 0.753 495 T N -3.481 110.989 114.554 -0.140 0.000 3.111 495 T HA 0.591 4.944 4.350 0.006 0.000 0.284 495 T C 0.385 175.026 174.700 -0.098 0.000 0.983 495 T CA 0.216 62.315 62.100 -0.003 0.000 0.900 495 T CB -0.093 68.875 68.868 0.167 0.000 1.132 495 T HN 1.091 nan 8.240 nan 0.000 0.531 496 C N 0.945 120.015 119.300 -0.385 0.000 3.303 496 C HA 0.790 5.254 4.460 0.006 0.000 0.340 496 C C 0.017 174.462 174.990 -0.909 0.000 1.274 496 C CA -1.647 56.806 59.018 -0.942 0.000 1.234 496 C CB 0.788 28.233 27.740 -0.491 0.000 1.532 496 C HN 0.735 nan 8.230 nan 0.000 0.483 497 M N 1.566 120.412 119.600 -1.257 0.000 2.167 497 M HA 0.415 4.898 4.480 0.006 0.000 0.300 497 M C -0.039 176.025 176.300 -0.394 0.000 1.171 497 M CA 0.461 55.394 55.300 -0.611 0.000 1.171 497 M CB 0.218 32.575 32.600 -0.406 0.000 1.396 497 M HN 0.711 nan 8.290 nan 0.000 0.466 498 K N 0.480 120.720 120.400 -0.267 0.000 2.326 498 K HA 0.322 4.646 4.320 0.006 0.000 0.275 498 K C 0.837 177.321 176.600 -0.193 0.000 1.018 498 K CA 0.742 56.896 56.287 -0.222 0.000 0.962 498 K CB 0.458 32.862 32.500 -0.161 0.000 0.953 498 K HN 1.025 nan 8.250 nan 0.000 0.475 499 G N 1.020 109.698 108.800 -0.203 0.000 2.195 499 G HA2 -0.262 3.701 3.960 0.006 0.000 0.246 499 G HA3 -0.262 3.701 3.960 0.006 0.000 0.246 499 G C 0.181 174.992 174.900 -0.149 0.000 0.984 499 G CA 0.451 45.463 45.100 -0.147 0.000 0.633 499 G HN 0.757 nan 8.290 nan 0.000 0.525 500 T N -2.375 112.042 114.554 -0.230 0.000 2.887 500 T HA 0.746 5.100 4.350 0.006 0.000 0.292 500 T C -0.932 173.582 174.700 -0.308 0.000 1.087 500 T CA -0.964 61.046 62.100 -0.150 0.000 1.009 500 T CB 2.632 71.474 68.868 -0.044 0.000 1.203 500 T HN 0.495 nan 8.240 nan 0.000 0.518 501 Y N -0.213 120.091 120.300 0.007 0.000 2.462 501 Y HA 0.653 5.207 4.550 0.006 0.000 0.346 501 Y C -0.659 175.266 175.900 0.042 0.000 0.976 501 Y CA -1.283 56.826 58.100 0.014 0.000 1.044 501 Y CB 2.106 40.594 38.460 0.046 0.000 1.230 501 Y HN 0.657 nan 8.280 nan 0.000 0.455 502 L N 4.289 125.633 121.223 0.201 0.000 2.264 502 L HA 0.580 4.924 4.340 0.006 0.000 0.287 502 L C -1.254 175.716 176.870 0.166 0.000 1.039 502 L CA -0.427 54.517 54.840 0.173 0.000 0.829 502 L CB 0.410 42.590 42.059 0.202 0.000 1.211 502 L HN 0.432 nan 8.230 nan 0.000 0.427 503 V N 5.326 125.288 119.914 0.079 0.000 2.370 503 V HA 0.368 4.491 4.120 0.006 0.000 0.279 503 V C 0.021 176.126 176.094 0.017 0.000 1.029 503 V CA -0.593 61.759 62.300 0.086 0.000 0.870 503 V CB 0.820 32.686 31.823 0.071 0.000 0.984 503 V HN 0.613 nan 8.190 nan 0.000 0.451 504 H N 5.217 124.302 119.070 0.025 0.000 2.458 504 H HA 0.584 5.144 4.556 0.006 0.000 0.330 504 H C -0.977 174.349 175.328 -0.002 0.000 1.111 504 H CA -0.563 55.495 56.048 0.015 0.000 1.245 504 H CB 2.195 31.976 29.762 0.032 0.000 1.456 504 H HN 0.362 nan 8.280 nan 0.000 0.488 505 L N 2.063 123.334 121.223 0.079 0.000 2.354 505 L HA 0.436 4.780 4.340 0.006 0.000 0.269 505 L C 0.228 177.104 176.870 0.010 0.000 1.005 505 L CA -0.299 54.565 54.840 0.040 0.000 0.819 505 L CB 2.273 44.343 42.059 0.018 0.000 1.311 505 L HN 0.635 nan 8.230 nan 0.000 0.423 506 T N -0.075 114.484 114.554 0.009 0.000 2.843 506 T HA 0.761 5.114 4.350 0.006 0.000 0.302 506 T C -1.283 173.413 174.700 -0.006 0.000 1.232 506 T CA -0.699 61.388 62.100 -0.022 0.000 1.009 506 T CB 1.943 70.802 68.868 -0.015 0.000 1.254 506 T HN 0.974 nan 8.240 nan 0.000 0.504 507 C N 0.672 119.952 119.300 -0.034 0.000 2.969 507 C HA 0.623 5.087 4.460 0.006 0.000 0.338 507 C C -0.917 174.001 174.990 -0.120 0.000 1.217 507 C CA -1.144 57.861 59.018 -0.021 0.000 1.146 507 C CB -0.231 27.527 27.740 0.030 0.000 1.366 507 C HN 1.135 nan 8.230 nan 0.000 0.488 508 M N 3.576 123.038 119.600 -0.231 0.000 2.228 508 M HA 0.472 4.955 4.480 0.006 0.000 0.351 508 M C 0.840 176.840 176.300 -0.500 0.000 1.233 508 M CA 0.650 55.656 55.300 -0.490 0.000 1.129 508 M CB 1.109 33.127 32.600 -0.970 0.000 1.604 508 M HN 1.066 nan 8.290 nan 0.000 0.457 509 S N 2.505 117.996 115.700 -0.348 0.000 2.610 509 S HA 0.444 4.917 4.470 0.006 0.000 0.273 509 S C 0.222 174.713 174.600 -0.181 0.000 1.274 509 S CA -0.892 57.179 58.200 -0.215 0.000 1.023 509 S CB 1.702 64.814 63.200 -0.146 0.000 0.962 509 S HN 0.767 nan 8.310 nan 0.000 0.523 510 S N 1.842 117.505 115.700 -0.061 0.000 2.694 510 S HA 0.229 4.702 4.470 0.006 0.000 0.225 510 S C 0.737 175.321 174.600 -0.027 0.000 1.012 510 S CA -0.080 58.129 58.200 0.014 0.000 0.896 510 S CB -0.145 63.107 63.200 0.087 0.000 0.838 510 S HN 0.706 nan 8.310 nan 0.000 0.604 511 K N 1.151 121.522 120.400 -0.049 0.000 2.066 511 K HA 0.390 4.713 4.320 0.006 0.000 0.261 511 K C 0.066 176.562 176.600 -0.173 0.000 0.992 511 K CA -0.302 55.930 56.287 -0.092 0.000 1.309 511 K CB -0.510 31.950 32.500 -0.067 0.000 2.459 511 K HN 0.337 nan 8.250 nan 0.000 0.942 512 T N -1.233 113.184 114.554 -0.228 0.000 2.913 512 T HA 0.265 4.618 4.350 0.006 0.000 0.297 512 T C 1.243 175.854 174.700 -0.147 0.000 1.029 512 T CA -0.171 61.735 62.100 -0.322 0.000 1.104 512 T CB 1.365 70.049 68.868 -0.305 0.000 0.964 512 T HN 0.523 nan 8.240 nan 0.000 0.532 513 A N 2.397 125.164 122.820 -0.089 0.000 1.896 513 A HA -0.222 4.102 4.320 0.006 0.000 0.220 513 A C 2.459 180.069 177.584 0.043 0.000 1.206 513 A CA 2.268 54.305 52.037 -0.000 0.000 0.647 513 A CB -1.020 18.005 19.000 0.042 0.000 0.828 513 A HN 1.000 nan 8.150 nan 0.000 0.455 514 R N -0.137 120.340 120.500 -0.038 0.000 2.105 514 R HA -0.182 4.162 4.340 0.006 0.000 0.239 514 R C 1.977 178.126 176.300 -0.253 0.000 1.135 514 R CA 1.883 57.753 56.100 -0.383 0.000 0.967 514 R CB -0.287 29.736 30.300 -0.461 0.000 0.861 514 R HN 0.733 nan 8.270 nan 0.000 0.442 515 E N -0.214 119.903 120.200 -0.138 0.000 2.208 515 E HA -0.137 4.216 4.350 0.006 0.000 0.193 515 E C 1.282 177.852 176.600 -0.050 0.000 0.988 515 E CA 0.982 57.327 56.400 -0.092 0.000 0.828 515 E CB 0.080 29.737 29.700 -0.072 0.000 0.763 515 E HN 0.416 nan 8.360 nan 0.000 0.478 516 D N 0.345 120.726 120.400 -0.032 0.000 2.162 516 D HA -0.029 4.614 4.640 0.006 0.000 0.203 516 D C 1.785 178.108 176.300 0.037 0.000 0.967 516 D CA 0.880 54.884 54.000 0.007 0.000 0.840 516 D CB 0.263 41.063 40.800 0.000 0.000 0.972 516 D HN 0.191 nan 8.370 nan 0.000 0.482 517 L N 0.019 121.284 121.223 0.069 0.000 2.609 517 L HA 0.214 4.558 4.340 0.006 0.000 0.230 517 L C 2.129 179.094 176.870 0.157 0.000 1.087 517 L CA -0.010 54.910 54.840 0.133 0.000 0.874 517 L CB 0.084 42.267 42.059 0.207 0.000 1.114 517 L HN -0.133 nan 8.230 nan 0.000 0.488 518 E N 1.424 121.659 120.200 0.059 0.000 2.085 518 E HA -0.252 4.101 4.350 0.006 0.000 0.194 518 E C 2.255 178.863 176.600 0.013 0.000 0.994 518 E CA 1.516 57.913 56.400 -0.005 0.000 0.801 518 E CB 0.142 29.728 29.700 -0.190 0.000 0.743 518 E HN 0.316 nan 8.360 nan 0.000 0.453 519 R N -0.219 120.285 120.500 0.006 0.000 2.083 519 R HA -0.141 4.203 4.340 0.006 0.000 0.237 519 R C 2.462 178.771 176.300 0.015 0.000 1.137 519 R CA 1.589 57.695 56.100 0.010 0.000 0.951 519 R CB -0.331 29.979 30.300 0.016 0.000 0.851 519 R HN 0.134 nan 8.270 nan 0.000 0.434 520 V N 0.333 120.261 119.914 0.022 0.000 2.295 520 V HA -0.230 3.893 4.120 0.006 0.000 0.246 520 V C 2.324 178.410 176.094 -0.013 0.000 1.049 520 V CA 1.705 63.997 62.300 -0.013 0.000 1.024 520 V CB -0.359 31.469 31.823 0.008 0.000 0.648 520 V HN 0.150 nan 8.190 nan 0.000 0.447 521 V N -0.222 119.737 119.914 0.076 0.000 2.332 521 V HA -0.331 3.793 4.120 0.006 0.000 0.248 521 V C 2.397 178.573 176.094 0.138 0.000 1.055 521 V CA 2.105 64.504 62.300 0.166 0.000 1.038 521 V CB -0.814 31.096 31.823 0.145 0.000 0.651 521 V HN 0.619 nan 8.190 nan 0.000 0.450 522 Q N -0.591 119.235 119.800 0.044 0.000 2.369 522 Q HA -0.122 4.222 4.340 0.006 0.000 0.206 522 Q C 2.124 178.117 176.000 -0.013 0.000 0.963 522 Q CA 0.841 56.650 55.803 0.010 0.000 0.894 522 Q CB -0.073 28.657 28.738 -0.013 0.000 0.965 522 Q HN 0.620 nan 8.270 nan 0.000 0.475 523 K N 0.042 120.409 120.400 -0.055 0.000 2.262 523 K HA 0.072 4.395 4.320 0.006 0.000 0.200 523 K C 1.767 178.206 176.600 -0.269 0.000 1.049 523 K CA 0.428 56.655 56.287 -0.099 0.000 0.979 523 K CB 0.379 32.829 32.500 -0.084 0.000 0.773 523 K HN 0.135 nan 8.250 nan 0.000 0.474 524 L N -0.321 120.680 121.223 -0.370 0.000 2.249 524 L HA 0.148 4.491 4.340 0.006 0.000 0.207 524 L C 0.260 176.661 176.870 -0.781 0.000 1.090 524 L CA 0.446 54.874 54.840 -0.686 0.000 0.802 524 L CB 0.144 41.691 42.059 -0.854 0.000 0.947 524 L HN -0.032 nan 8.230 nan 0.000 0.453 525 F N -1.181 118.696 119.950 -0.120 0.000 2.691 525 F HA 0.500 5.030 4.527 0.005 0.000 0.334 525 F C 0.062 175.806 175.800 -0.094 0.000 1.107 525 F CA -1.107 56.838 58.000 -0.091 0.000 0.991 525 F CB 1.439 40.388 39.000 -0.087 0.000 1.400 525 F HN -0.346 nan 8.300 nan 0.000 0.503 526 T N -1.100 113.534 114.554 0.134 0.000 2.881 526 T HA 0.548 4.902 4.350 0.006 0.000 0.290 526 T C -3.136 171.527 174.700 -0.061 0.000 1.000 526 T CA -2.507 59.601 62.100 0.014 0.000 0.978 526 T CB 1.671 70.553 68.868 0.023 0.000 0.997 526 T HN 0.080 nan 8.240 nan 0.000 0.443 527 P HA 0.054 nan 4.420 nan 0.000 0.264 527 P C -0.702 176.534 177.300 -0.105 0.000 1.193 527 P CA -0.251 62.578 63.100 -0.451 0.000 0.763 527 P CB 0.003 31.382 31.700 -0.534 0.000 0.810 528 Y N 4.591 124.834 120.300 -0.095 0.000 2.597 528 Y HA 0.317 4.870 4.550 0.006 0.000 0.336 528 Y C 0.505 176.465 175.900 0.100 0.000 1.216 528 Y CA 0.685 58.817 58.100 0.053 0.000 1.463 528 Y CB 0.145 38.679 38.460 0.122 0.000 1.303 528 Y HN 0.509 nan 8.280 nan 0.000 0.576 529 T N 1.580 115.636 114.554 -0.829 0.000 2.769 529 T HA 0.240 4.593 4.350 0.006 0.000 0.306 529 T C -0.094 174.201 174.700 -0.676 0.000 1.400 529 T CA -0.950 60.775 62.100 -0.625 0.000 1.007 529 T CB 1.391 70.126 68.868 -0.221 0.000 1.392 529 T HN 0.415 nan 8.240 nan 0.000 0.500 530 E N 0.128 120.114 120.200 -0.356 0.000 2.511 530 E HA 0.276 4.629 4.350 0.006 0.000 0.196 530 E C 0.727 177.268 176.600 -0.098 0.000 1.066 530 E CA 0.017 56.306 56.400 -0.184 0.000 0.871 530 E CB -0.549 29.099 29.700 -0.086 0.000 0.863 530 E HN 0.642 nan 8.360 nan 0.000 0.520 531 I N 1.512 122.018 120.570 -0.107 0.000 3.539 531 I HA -0.008 4.165 4.170 0.006 0.000 0.297 531 I C 0.894 176.995 176.117 -0.027 0.000 1.284 531 I CA -0.295 60.974 61.300 -0.050 0.000 1.355 531 I CB -0.536 37.438 38.000 -0.044 0.000 1.144 531 I HN -0.006 nan 8.210 nan 0.000 0.495 540 K N 1.365 121.760 120.400 -0.009 0.000 2.395 540 K HA 0.735 5.058 4.320 0.006 0.000 0.247 540 K C -2.867 173.739 176.600 0.012 0.000 0.973 540 K CA -2.347 53.913 56.287 -0.045 0.000 0.828 540 K CB 1.476 33.916 32.500 -0.099 0.000 1.272 540 K HN -0.024 nan 8.250 nan 0.000 0.439 541 P HA -0.008 nan 4.420 nan 0.000 0.270 541 P C -0.870 176.572 177.300 0.236 0.000 1.221 541 P CA -0.278 62.919 63.100 0.162 0.000 0.788 541 P CB 0.409 32.273 31.700 0.273 0.000 0.904 542 R N 1.075 121.699 120.500 0.207 0.000 2.407 542 R HA 0.437 4.780 4.340 0.006 0.000 0.303 542 R C -0.556 175.817 176.300 0.123 0.000 0.981 542 R CA -1.048 55.155 56.100 0.172 0.000 0.905 542 R CB 0.393 30.794 30.300 0.170 0.000 1.099 542 R HN 0.373 nan 8.270 nan 0.000 0.459 543 L N 3.907 125.152 121.223 0.037 0.000 2.265 543 L HA 0.254 4.597 4.340 0.006 0.000 0.288 543 L C 0.440 177.371 176.870 0.101 0.000 1.058 543 L CA 0.271 55.065 54.840 -0.077 0.000 0.809 543 L CB 0.737 42.637 42.059 -0.265 0.000 1.179 543 L HN 0.689 nan 8.230 nan 0.000 0.429 544 L N 4.133 125.473 121.223 0.195 0.000 2.515 544 L HA 0.299 4.642 4.340 0.006 0.000 0.223 544 L C -0.573 176.632 176.870 0.558 0.000 1.079 544 L CA -0.117 54.922 54.840 0.332 0.000 0.857 544 L CB 0.132 42.297 42.059 0.176 0.000 1.050 544 L HN 0.633 nan 8.230 nan 0.000 0.476 545 W N 0.260 121.719 121.300 0.266 0.000 4.000 545 W HA 0.580 5.244 4.660 0.006 0.000 0.302 545 W C -1.437 175.204 176.519 0.204 0.000 1.206 545 W CA -0.717 56.786 57.345 0.265 0.000 1.286 545 W CB 0.981 30.574 29.460 0.221 0.000 1.234 545 W HN -0.203 nan 8.180 nan 0.000 0.477 546 A N 4.833 127.632 122.820 -0.034 0.000 2.355 546 A HA 0.887 5.211 4.320 0.006 0.000 0.324 546 A C -2.233 175.077 177.584 -0.456 0.000 1.117 546 A CA -0.697 51.247 52.037 -0.155 0.000 0.785 546 A CB 1.734 20.743 19.000 0.016 0.000 1.254 546 A HN 1.017 nan 8.150 nan 0.000 0.453 547 L N 1.430 122.395 121.223 -0.431 0.000 2.438 547 L HA 0.761 5.105 4.340 0.006 0.000 0.270 547 L C -2.032 174.727 176.870 -0.185 0.000 0.972 547 L CA -0.434 54.248 54.840 -0.263 0.000 0.831 547 L CB 1.146 43.127 42.059 -0.129 0.000 1.273 547 L HN 0.619 nan 8.230 nan 0.000 0.405 548 Y N 5.590 125.994 120.300 0.173 0.000 2.468 548 Y HA 0.820 5.374 4.550 0.006 0.000 0.342 548 Y C -0.368 175.726 175.900 0.323 0.000 1.021 548 Y CA -0.545 57.658 58.100 0.171 0.000 1.079 548 Y CB 1.987 40.522 38.460 0.125 0.000 1.226 548 Y HN 0.627 nan 8.280 nan 0.000 0.460 549 F N -0.994 119.088 119.950 0.220 0.000 2.769 549 F HA 0.573 5.103 4.527 0.006 0.000 0.313 549 F C -2.325 173.548 175.800 0.121 0.000 1.146 549 F CA -1.361 56.737 58.000 0.163 0.000 0.934 549 F CB 1.128 40.239 39.000 0.184 0.000 1.283 549 F HN 0.337 nan 8.300 nan 0.000 0.443 550 N N 2.169 121.034 118.700 0.273 0.000 2.372 550 N HA 0.646 5.390 4.740 0.006 0.000 0.291 550 N C -1.337 174.293 175.510 0.200 0.000 1.024 550 N CA -0.731 52.382 53.050 0.105 0.000 0.873 550 N CB 2.069 40.620 38.487 0.105 0.000 1.206 550 N HN 0.857 nan 8.380 nan 0.000 0.486 551 M N 1.375 121.033 119.600 0.097 0.000 2.508 551 M HA 0.432 4.916 4.480 0.006 0.000 0.327 551 M C -0.429 175.884 176.300 0.022 0.000 1.160 551 M CA -0.866 54.508 55.300 0.124 0.000 0.980 551 M CB 1.503 34.198 32.600 0.157 0.000 1.693 551 M HN 0.463 nan 8.290 nan 0.000 0.452 552 R N 2.257 122.752 120.500 -0.008 0.000 2.438 552 R HA 0.093 4.436 4.340 0.006 0.000 0.287 552 R C -1.122 175.172 176.300 -0.009 0.000 1.077 552 R CA -0.094 55.974 56.100 -0.053 0.000 1.034 552 R CB 0.543 30.737 30.300 -0.177 0.000 0.993 552 R HN 0.602 nan 8.270 nan 0.000 0.459 553 D N 2.385 122.809 120.400 0.040 0.000 2.473 553 D HA 0.078 4.722 4.640 0.006 0.000 0.226 553 D C -0.331 176.097 176.300 0.214 0.000 1.089 553 D CA -0.341 53.709 54.000 0.083 0.000 0.883 553 D CB 1.000 41.828 40.800 0.046 0.000 1.029 553 D HN 0.540 nan 8.370 nan 0.000 0.517 554 S N 1.155 117.008 115.700 0.256 0.000 2.583 554 S HA 0.160 4.634 4.470 0.006 0.000 0.239 554 S C 0.575 175.334 174.600 0.265 0.000 0.966 554 S CA -0.687 57.752 58.200 0.398 0.000 0.973 554 S CB -0.463 63.039 63.200 0.503 0.000 0.794 554 S HN 0.314 nan 8.310 nan 0.000 0.463 555 S N 1.292 117.107 115.700 0.192 0.000 2.601 555 S HA 0.404 4.877 4.470 0.006 0.000 0.271 555 S C -0.263 174.414 174.600 0.128 0.000 1.305 555 S CA -0.493 57.806 58.200 0.164 0.000 1.022 555 S CB 0.146 63.433 63.200 0.145 0.000 0.940 555 S HN 0.288 nan 8.310 nan 0.000 0.525 556 D N 0.000 120.471 120.400 0.117 0.000 2.718 556 D HA -0.138 4.505 4.640 0.006 0.000 0.242 556 D C -0.881 175.460 176.300 0.069 0.000 1.123 556 D CA 0.822 54.874 54.000 0.086 0.000 0.690 556 D CB -1.431 39.412 40.800 0.071 0.000 1.059 556 D HN 0.651 nan 8.370 nan 0.000 0.429 557 I N 0.441 121.064 120.570 0.089 0.000 2.406 557 I HA 0.110 4.283 4.170 0.006 0.000 0.290 557 I C 0.682 176.850 176.117 0.085 0.000 0.999 557 I CA -0.598 60.732 61.300 0.050 0.000 1.124 557 I CB 1.958 39.978 38.000 0.035 0.000 1.289 557 I HN -0.083 nan 8.210 nan 0.000 0.441 558 S N 4.411 120.133 115.700 0.035 0.000 2.537 558 S HA 0.033 4.506 4.470 0.006 0.000 0.286 558 S C 1.288 175.957 174.600 0.114 0.000 1.299 558 S CA -0.260 57.975 58.200 0.059 0.000 1.067 558 S CB 0.476 63.688 63.200 0.020 0.000 0.864 558 S HN 0.632 nan 8.310 nan 0.000 0.494 559 R N 3.521 124.119 120.500 0.163 0.000 2.170 559 R HA -0.143 4.200 4.340 0.006 0.000 0.242 559 R C 1.272 177.704 176.300 0.219 0.000 1.145 559 R CA 2.570 58.814 56.100 0.240 0.000 0.984 559 R CB -0.666 29.742 30.300 0.180 0.000 0.869 559 R HN 0.852 nan 8.270 nan 0.000 0.455 560 D N -1.601 118.867 120.400 0.113 0.000 2.371 560 D HA -0.086 4.557 4.640 0.006 0.000 0.221 560 D C 1.137 177.451 176.300 0.024 0.000 0.986 560 D CA 0.564 54.607 54.000 0.072 0.000 0.899 560 D CB -0.831 39.994 40.800 0.042 0.000 0.902 560 D HN 0.232 nan 8.370 nan 0.000 0.530 561 C N -0.400 118.873 119.300 -0.044 0.000 2.456 561 C HA 0.038 4.502 4.460 0.006 0.000 0.279 561 C C 0.475 175.291 174.990 -0.290 0.000 1.427 561 C CA -0.302 58.592 59.018 -0.206 0.000 1.778 561 C CB -1.694 25.834 27.740 -0.354 0.000 1.842 561 C HN 0.230 nan 8.230 nan 0.000 0.531 562 Y N 2.049 122.345 120.300 -0.006 0.000 2.304 562 Y HA 0.171 4.726 4.550 0.008 0.000 0.328 562 Y C 1.372 177.273 175.900 0.003 0.000 1.123 562 Y CA -0.210 57.893 58.100 0.005 0.000 1.218 562 Y CB 0.312 38.784 38.460 0.020 0.000 1.207 562 Y HN 0.109 nan 8.280 nan 0.000 0.495 563 N N 1.737 120.513 118.700 0.127 0.000 2.030 563 N HA -0.148 4.595 4.740 0.006 0.000 0.194 563 N C -0.209 175.336 175.510 0.060 0.000 1.074 563 N CA 1.477 54.568 53.050 0.069 0.000 0.860 563 N CB -0.239 38.279 38.487 0.053 0.000 1.055 563 N HN 0.664 nan 8.380 nan 0.000 0.429 564 D N 0.099 120.528 120.400 0.048 0.000 3.018 564 D HA 0.269 4.912 4.640 0.006 0.000 0.331 564 D C -0.976 175.322 176.300 -0.003 0.000 1.334 564 D CA -0.222 53.790 54.000 0.020 0.000 0.900 564 D CB 0.154 40.959 40.800 0.010 0.000 1.059 564 D HN 0.001 nan 8.370 nan 0.000 0.498 565 L N 1.496 122.721 121.223 0.004 0.000 2.292 565 L HA 0.424 4.768 4.340 0.006 0.000 0.284 565 L C -1.750 175.083 176.870 -0.061 0.000 1.065 565 L CA -2.032 52.781 54.840 -0.044 0.000 0.806 565 L CB 0.125 42.157 42.059 -0.045 0.000 1.175 565 L HN 0.017 nan 8.230 nan 0.000 0.431 566 P HA 0.049 nan 4.420 nan 0.000 0.271 566 P C 0.645 177.888 177.300 -0.095 0.000 1.233 566 P CA -0.001 63.044 63.100 -0.092 0.000 0.795 566 P CB 0.461 32.084 31.700 -0.128 0.000 0.936 567 S N 0.317 115.984 115.700 -0.055 0.000 2.382 567 S HA -0.162 4.312 4.470 0.006 0.000 0.228 567 S C 1.162 175.694 174.600 -0.113 0.000 1.027 567 S CA 1.173 59.354 58.200 -0.032 0.000 0.991 567 S CB -1.026 62.189 63.200 0.026 0.000 0.823 567 S HN 0.640 nan 8.310 nan 0.000 0.469 568 N N 1.588 120.228 118.700 -0.101 0.000 2.416 568 N HA 0.088 4.831 4.740 0.006 0.000 0.215 568 N C -0.641 174.641 175.510 -0.380 0.000 1.208 568 N CA -0.060 52.915 53.050 -0.125 0.000 0.834 568 N CB 0.049 38.600 38.487 0.106 0.000 1.072 568 N HN 0.323 nan 8.380 nan 0.000 0.472 569 V N 1.830 121.377 119.914 -0.611 0.000 2.443 569 V HA 0.359 4.483 4.120 0.006 0.000 0.293 569 V C -1.110 174.602 176.094 -0.636 0.000 1.021 569 V CA -0.797 61.226 62.300 -0.461 0.000 0.848 569 V CB 0.571 32.255 31.823 -0.233 0.000 0.998 569 V HN 0.081 nan 8.190 nan 0.000 0.424 570 Y N 3.170 123.515 120.300 0.076 0.000 2.528 570 Y HA 0.769 5.323 4.550 0.005 0.000 0.335 570 Y C 0.037 175.932 175.900 -0.010 0.000 1.093 570 Y CA -1.317 56.802 58.100 0.031 0.000 1.134 570 Y CB 1.721 40.204 38.460 0.039 0.000 1.253 570 Y HN 0.308 nan 8.280 nan 0.000 0.478 571 V N 1.636 121.614 119.914 0.106 0.000 2.448 571 V HA 0.374 4.497 4.120 0.006 0.000 0.295 571 V C -0.431 175.713 176.094 0.084 0.000 1.025 571 V CA -0.927 61.371 62.300 -0.004 0.000 0.859 571 V CB 1.213 32.877 31.823 -0.265 0.000 0.988 571 V HN 0.913 nan 8.190 nan 0.000 0.431 572 C N 3.537 122.903 119.300 0.110 0.000 2.364 572 C HA 0.746 5.210 4.460 0.006 0.000 0.356 572 C C 1.089 176.197 174.990 0.196 0.000 1.201 572 C CA -0.347 58.761 59.018 0.150 0.000 2.227 572 C CB 1.472 29.302 27.740 0.150 0.000 2.387 572 C HN 1.038 nan 8.230 nan 0.000 0.546 573 S N 1.502 117.342 115.700 0.233 0.000 2.719 573 S HA 0.813 5.286 4.470 0.006 0.000 0.285 573 S C 0.205 175.006 174.600 0.334 0.000 1.137 573 S CA -0.091 58.272 58.200 0.272 0.000 1.012 573 S CB 1.040 64.393 63.200 0.254 0.000 1.134 573 S HN 1.017 nan 8.310 nan 0.000 0.544 574 G N -0.194 108.776 108.800 0.284 0.000 2.641 574 G HA2 0.619 4.582 3.960 0.006 0.000 0.239 574 G HA3 0.619 4.582 3.960 0.006 0.000 0.239 574 G C -2.843 172.149 174.900 0.153 0.000 1.402 574 G CA -1.816 43.431 45.100 0.244 0.000 1.046 574 G HN 0.571 nan 8.290 nan 0.000 0.565 575 P HA 0.226 nan 4.420 nan 0.000 0.280 575 P C -0.985 176.249 177.300 -0.110 0.000 1.278 575 P CA -0.007 62.753 63.100 -0.567 0.000 0.787 575 P CB 0.459 31.595 31.700 -0.939 0.000 1.163 576 D N -3.941 116.427 120.400 -0.054 0.000 2.570 576 D HA 0.255 4.899 4.640 0.006 0.000 0.244 576 D C 0.164 176.464 176.300 -0.000 0.000 1.178 576 D CA -0.731 53.282 54.000 0.020 0.000 0.881 576 D CB 0.275 41.130 40.800 0.092 0.000 1.453 576 D HN 0.124 nan 8.370 nan 0.000 0.447 577 S N -0.662 115.041 115.700 0.004 0.000 2.555 577 S HA 0.175 4.649 4.470 0.006 0.000 0.230 577 S C 1.314 175.940 174.600 0.043 0.000 0.978 577 S CA -0.198 58.001 58.200 -0.001 0.000 0.934 577 S CB -0.795 62.388 63.200 -0.028 0.000 0.766 577 S HN 0.741 nan 8.310 nan 0.000 0.533 578 G N 1.328 110.173 108.800 0.074 0.000 2.380 578 G HA2 0.363 4.327 3.960 0.006 0.000 0.242 578 G HA3 0.363 4.327 3.960 0.006 0.000 0.242 578 G C 0.573 175.551 174.900 0.130 0.000 1.298 578 G CA -0.500 44.667 45.100 0.111 0.000 0.878 578 G HN 0.389 nan 8.290 nan 0.000 0.542 579 L N 2.330 123.642 121.223 0.149 0.000 2.081 579 L HA 0.024 4.368 4.340 0.006 0.000 0.212 579 L C 1.607 178.595 176.870 0.197 0.000 1.080 579 L CA 1.690 56.608 54.840 0.131 0.000 0.754 579 L CB -0.272 41.858 42.059 0.118 0.000 0.893 579 L HN 0.605 nan 8.230 nan 0.000 0.433 580 G N -1.776 107.228 108.800 0.340 0.000 2.705 580 G HA2 0.163 4.126 3.960 0.006 0.000 0.299 580 G HA3 0.163 4.126 3.960 0.006 0.000 0.299 580 G C -0.143 174.924 174.900 0.278 0.000 1.315 580 G CA -0.501 44.833 45.100 0.390 0.000 1.045 580 G HN 0.182 nan 8.290 nan 0.000 0.517 581 N N -0.380 118.476 118.700 0.260 0.000 2.279 581 N HA 0.032 4.776 4.740 0.006 0.000 0.226 581 N C 0.277 175.874 175.510 0.145 0.000 1.126 581 N CA 0.089 53.270 53.050 0.219 0.000 0.846 581 N CB 0.987 39.586 38.487 0.187 0.000 1.050 581 N HN 0.456 nan 8.380 nan 0.000 0.502 582 D N 0.785 121.254 120.400 0.116 0.000 2.221 582 D HA -0.145 4.499 4.640 0.006 0.000 0.204 582 D C 1.803 178.142 176.300 0.065 0.000 0.982 582 D CA 0.822 54.859 54.000 0.062 0.000 0.857 582 D CB 0.140 40.948 40.800 0.013 0.000 0.934 582 D HN 0.192 nan 8.370 nan 0.000 0.475 583 N N 0.431 119.192 118.700 0.102 0.000 2.142 583 N HA -0.109 4.635 4.740 0.006 0.000 0.186 583 N C 1.677 177.252 175.510 0.107 0.000 1.023 583 N CA 1.284 54.399 53.050 0.109 0.000 0.852 583 N CB -0.065 38.510 38.487 0.147 0.000 0.998 583 N HN 0.161 nan 8.380 nan 0.000 0.424 584 A N 0.577 123.469 122.820 0.120 0.000 1.898 584 A HA -0.050 4.273 4.320 0.006 0.000 0.216 584 A C 2.544 180.116 177.584 -0.021 0.000 1.181 584 A CA 1.464 53.524 52.037 0.039 0.000 0.620 584 A CB -0.747 18.194 19.000 -0.098 0.000 0.819 584 A HN 0.159 nan 8.150 nan 0.000 0.442 585 V N 0.149 120.059 119.914 -0.007 0.000 2.358 585 V HA -0.265 3.858 4.120 0.006 0.000 0.246 585 V C 2.417 178.509 176.094 -0.002 0.000 1.047 585 V CA 2.300 64.609 62.300 0.015 0.000 1.035 585 V CB -0.753 31.097 31.823 0.046 0.000 0.658 585 V HN 0.527 nan 8.190 nan 0.000 0.452 586 K N 0.576 120.970 120.400 -0.011 0.000 2.032 586 K HA -0.271 4.052 4.320 0.006 0.000 0.209 586 K C 2.319 178.894 176.600 -0.042 0.000 1.048 586 K CA 2.098 58.361 56.287 -0.041 0.000 0.927 586 K CB -0.302 32.191 32.500 -0.012 0.000 0.712 586 K HN 0.755 nan 8.250 nan 0.000 0.441 587 Q N 0.197 119.998 119.800 0.003 0.000 2.167 587 Q HA -0.044 4.300 4.340 0.006 0.000 0.202 587 Q C 2.013 178.016 176.000 0.005 0.000 0.970 587 Q CA 1.279 57.091 55.803 0.015 0.000 0.855 587 Q CB -0.205 28.568 28.738 0.058 0.000 0.911 587 Q HN 0.227 nan 8.270 nan 0.000 0.438 588 A N 2.484 125.315 122.820 0.018 0.000 1.898 588 A HA -0.247 4.076 4.320 0.006 0.000 0.216 588 A C 2.103 179.736 177.584 0.082 0.000 1.181 588 A CA 1.481 53.570 52.037 0.086 0.000 0.620 588 A CB -0.595 18.490 19.000 0.142 0.000 0.819 588 A HN 0.674 nan 8.150 nan 0.000 0.442 589 E N -0.978 119.101 120.200 -0.201 0.000 2.150 589 E HA -0.132 4.222 4.350 0.006 0.000 0.193 589 E C 1.724 178.180 176.600 -0.239 0.000 0.985 589 E CA 1.560 57.575 56.400 -0.642 0.000 0.814 589 E CB -0.700 28.446 29.700 -0.923 0.000 0.752 589 E HN 0.374 nan 8.360 nan 0.000 0.466 590 T N 1.072 115.538 114.554 -0.146 0.000 2.708 590 T HA -0.103 4.250 4.350 0.006 0.000 0.266 590 T C 1.665 176.304 174.700 -0.102 0.000 1.037 590 T CA 1.161 63.201 62.100 -0.100 0.000 1.146 590 T CB -0.182 68.651 68.868 -0.059 0.000 0.865 590 T HN 0.039 nan 8.240 nan 0.000 0.435 591 L N 0.327 121.499 121.223 -0.086 0.000 2.046 591 L HA 0.077 4.420 4.340 0.006 0.000 0.208 591 L C 1.960 178.730 176.870 -0.166 0.000 1.077 591 L CA 1.391 56.126 54.840 -0.175 0.000 0.747 591 L CB -0.926 41.062 42.059 -0.118 0.000 0.896 591 L HN 0.233 nan 8.230 nan 0.000 0.432 592 F N -0.166 119.690 119.950 -0.157 0.000 2.269 592 F HA -0.231 4.299 4.527 0.005 0.000 0.301 592 F C 2.482 178.195 175.800 -0.145 0.000 1.082 592 F CA 1.272 59.214 58.000 -0.096 0.000 1.360 592 F CB -0.137 38.934 39.000 0.118 0.000 1.041 592 F HN 0.157 nan 8.300 nan 0.000 0.512 593 Q N -0.041 119.655 119.800 -0.173 0.000 2.016 593 Q HA -0.224 4.120 4.340 0.006 0.000 0.200 593 Q C 2.263 178.101 176.000 -0.271 0.000 0.978 593 Q CA 2.205 57.876 55.803 -0.220 0.000 0.833 593 Q CB -0.195 28.460 28.738 -0.137 0.000 0.895 593 Q HN 0.507 nan 8.270 nan 0.000 0.427 594 Q N -0.462 119.175 119.800 -0.272 0.000 2.167 594 Q HA -0.108 4.236 4.340 0.006 0.000 0.202 594 Q C 1.898 177.682 176.000 -0.359 0.000 0.970 594 Q CA 1.068 56.709 55.803 -0.270 0.000 0.855 594 Q CB 0.075 28.637 28.738 -0.294 0.000 0.911 594 Q HN 0.437 nan 8.270 nan 0.000 0.438 595 I N -0.729 119.531 120.570 -0.516 0.000 2.385 595 I HA -0.101 4.072 4.170 0.006 0.000 0.244 595 I C 0.658 176.461 176.117 -0.522 0.000 1.089 595 I CA 0.324 61.242 61.300 -0.637 0.000 1.410 595 I CB 0.351 37.960 38.000 -0.651 0.000 1.117 595 I HN 0.078 nan 8.210 nan 0.000 0.429 596 C N 2.704 121.611 119.300 -0.656 0.000 2.376 596 C HA 0.401 4.864 4.460 0.006 0.000 0.341 596 C C -2.207 172.447 174.990 -0.561 0.000 1.106 596 C CA -1.502 57.134 59.018 -0.635 0.000 1.631 596 C CB -0.910 26.274 27.740 -0.925 0.000 1.649 596 C HN 0.105 nan 8.230 nan 0.000 0.456 597 P HA 0.048 nan 4.420 nan 0.000 0.267 597 P C 0.126 177.330 177.300 -0.159 0.000 1.200 597 P CA 0.812 63.784 63.100 -0.213 0.000 0.772 597 P CB 0.325 31.945 31.700 -0.134 0.000 0.855 598 N N 0.095 118.728 118.700 -0.111 0.000 2.688 598 N HA -0.188 4.556 4.740 0.006 0.000 0.258 598 N C -0.074 175.414 175.510 -0.037 0.000 1.016 598 N CA 1.151 54.168 53.050 -0.056 0.000 0.747 598 N CB -0.769 37.694 38.487 -0.039 0.000 0.895 598 N HN 0.536 nan 8.380 nan 0.000 0.543 599 E N 0.161 120.346 120.200 -0.026 0.000 2.447 599 E HA 0.508 4.861 4.350 0.006 0.000 0.258 599 E C -0.577 176.170 176.600 0.244 0.000 0.916 599 E CA -0.475 55.973 56.400 0.079 0.000 0.846 599 E CB 1.319 31.017 29.700 -0.004 0.000 1.517 599 E HN 0.057 nan 8.360 nan 0.000 0.418 600 D N 0.093 120.712 120.400 0.364 0.000 2.738 600 D HA 0.310 4.953 4.640 0.006 0.000 0.237 600 D C -0.401 176.064 176.300 0.275 0.000 1.123 600 D CA -0.462 53.721 54.000 0.306 0.000 0.856 600 D CB 1.501 42.391 40.800 0.149 0.000 1.552 600 D HN 0.088 nan 8.370 nan 0.000 0.480 609 E N 2.221 122.417 120.200 -0.007 0.000 2.442 609 E HA 0.054 4.407 4.350 0.006 0.000 0.262 609 E C 0.683 177.289 176.600 0.010 0.000 1.004 609 E CA 0.483 56.884 56.400 0.002 0.000 0.928 609 E CB 0.946 30.644 29.700 -0.003 0.000 0.937 609 E HN 0.470 nan 8.360 nan 0.000 0.446 610 D N 1.944 122.366 120.400 0.036 0.000 2.314 610 D HA -0.031 4.613 4.640 0.006 0.000 0.252 610 D C 1.300 177.623 176.300 0.038 0.000 1.295 610 D CA -0.367 53.670 54.000 0.062 0.000 0.995 610 D CB 0.241 41.136 40.800 0.158 0.000 1.125 610 D HN 0.447 nan 8.370 nan 0.000 0.537 611 I N -2.691 117.879 120.570 -0.001 0.000 2.917 611 I HA 0.172 4.346 4.170 0.006 0.000 0.177 611 I C -0.046 176.091 176.117 0.032 0.000 1.407 611 I CA -0.661 60.617 61.300 -0.037 0.000 0.732 611 I CB -0.126 37.706 38.000 -0.280 0.000 1.786 611 I HN 0.126 nan 8.210 nan 0.000 1.065 612 V N 1.447 121.412 119.914 0.085 0.000 2.925 612 V HA 0.538 4.661 4.120 0.006 0.000 0.311 612 V C -0.098 176.056 176.094 0.100 0.000 1.104 612 V CA -0.578 61.769 62.300 0.079 0.000 0.954 612 V CB 1.738 33.597 31.823 0.061 0.000 1.022 612 V HN 0.555 nan 8.190 nan 0.000 0.427 613 L N 1.644 122.911 121.223 0.073 0.000 2.301 613 L HA 0.659 5.002 4.340 0.006 0.000 0.264 613 L C -0.434 176.470 176.870 0.057 0.000 1.016 613 L CA -0.663 54.223 54.840 0.076 0.000 0.821 613 L CB 2.122 44.225 42.059 0.075 0.000 1.346 613 L HN 0.605 nan 8.230 nan 0.000 0.429 614 D N 0.000 120.433 120.400 0.055 0.000 6.856 614 D HA 0.000 4.643 4.640 0.006 0.000 0.175 614 D CA 0.000 54.020 54.000 0.033 0.000 0.868 614 D CB 0.000 40.815 40.800 0.025 0.000 0.688 614 D HN 0.000 nan 8.370 nan 0.000 0.683