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 2w6o_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLDKIVIANR GEIALRILRA CKELGIKTVA VHSSADRDLK HVLLADETVC DATA SEQUENCE IGPAPSVKSY LNIPAIISAA EITGAVAIHP GYGFLSENAN FAEQVERSGF DATA SEQUENCE IFIGPKAETI RLMGDKVSAI AAMKKAGVPC VPGSDGPLGD DMDKNRAIAK DATA SEQUENCE RIGYPVIIKA SGGGGGRGMR VVRGDAELAQ SISMTRAEAK AAFSNDMVYM DATA SEQUENCE EKYLENPRHV EIQVLADGQG NAIYLAERDC SMQRRHQKVV EEAPAPGITP DATA SEQUENCE ELRRYIGERC AKACVDIGYR GAGTFEFLFE NGEFYFIEMN TRIQVEHPVT DATA SEQUENCE EMITGVDLIK EQLRIAAGQP LSIKQEEVHV RGHAVECRIN AEDPNTFLPS DATA SEQUENCE PGKITRFHAP GGFGVRWESH IYAGYTVPPY YDSMIGKLIC YGENRDVAIA DATA SEQUENCE RMKNALQELI IDGIKTNVDL QIRIMNDENF QHGGTNIHYL EKKLGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 L N 3.626 124.853 121.223 0.007 0.000 2.678 2 L HA -0.040 4.296 4.340 -0.006 0.000 0.285 2 L C 0.804 177.684 176.870 0.016 0.000 1.233 2 L CA 0.421 55.268 54.840 0.013 0.000 0.920 2 L CB -0.082 41.984 42.059 0.012 0.000 1.176 2 L HN 0.839 nan 8.230 nan 0.000 0.495 3 D N 2.388 122.801 120.400 0.021 0.000 2.162 3 D HA -0.033 4.603 4.640 -0.006 0.000 0.203 3 D C 0.477 176.791 176.300 0.023 0.000 0.967 3 D CA 1.221 55.234 54.000 0.021 0.000 0.840 3 D CB 0.432 41.246 40.800 0.023 0.000 0.972 3 D HN 0.485 nan 8.370 nan 0.000 0.482 4 K N -0.172 120.247 120.400 0.030 0.000 2.561 4 K HA 0.346 4.663 4.320 -0.006 0.000 0.254 4 K C -1.543 175.076 176.600 0.032 0.000 0.942 4 K CA -0.746 55.559 56.287 0.029 0.000 0.818 4 K CB 1.211 33.730 32.500 0.031 0.000 1.306 4 K HN 0.140 nan 8.250 nan 0.000 0.435 5 I N 0.146 120.729 120.570 0.023 0.000 2.785 5 I HA 0.561 4.728 4.170 -0.006 0.000 0.302 5 I C -0.964 175.158 176.117 0.008 0.000 1.069 5 I CA -1.142 60.169 61.300 0.018 0.000 1.045 5 I CB 2.154 40.171 38.000 0.027 0.000 1.236 5 I HN 0.156 nan 8.210 nan 0.000 0.429 6 V N 5.657 125.566 119.914 -0.009 0.000 2.432 6 V HA 0.316 4.433 4.120 -0.006 0.000 0.275 6 V C 0.323 176.435 176.094 0.030 0.000 1.043 6 V CA -0.260 62.036 62.300 -0.006 0.000 0.925 6 V CB 1.201 32.995 31.823 -0.048 0.000 0.985 6 V HN 0.502 nan 8.190 nan 0.000 0.466 7 I N 4.972 125.564 120.570 0.037 0.000 2.256 7 I HA 0.280 4.446 4.170 -0.006 0.000 0.294 7 I C 1.018 177.151 176.117 0.028 0.000 1.127 7 I CA -0.052 61.259 61.300 0.019 0.000 1.247 7 I CB 0.912 38.905 38.000 -0.011 0.000 1.460 7 I HN 0.681 nan 8.210 nan 0.000 0.511 8 A N 6.203 129.049 122.820 0.044 0.000 3.077 8 A HA 0.274 4.591 4.320 -0.006 0.000 0.255 8 A C 0.223 177.792 177.584 -0.025 0.000 1.728 8 A CA 0.126 52.190 52.037 0.046 0.000 1.383 8 A CB -0.613 18.456 19.000 0.115 0.000 1.097 8 A HN 0.781 nan 8.150 nan 0.000 0.634 9 N N 0.015 118.653 118.700 -0.103 0.000 3.449 9 N HA 0.422 5.159 4.740 -0.006 0.000 0.312 9 N C -0.980 174.269 175.510 -0.436 0.000 1.557 9 N CA -0.443 52.425 53.050 -0.303 0.000 0.864 9 N CB 1.298 39.612 38.487 -0.288 0.000 1.799 9 N HN 0.649 nan 8.380 nan 0.000 0.554 10 R N -0.817 119.347 120.500 -0.559 0.000 2.846 10 R HA 0.739 5.075 4.340 -0.006 0.000 0.263 10 R C 0.547 176.542 176.300 -0.509 0.000 1.080 10 R CA -0.068 55.718 56.100 -0.523 0.000 0.961 10 R CB 0.295 30.121 30.300 -0.790 0.000 1.231 10 R HN 0.665 nan 8.270 nan 0.000 0.465 11 G N 1.049 109.519 108.800 -0.549 0.000 2.564 11 G HA2 -0.460 3.496 3.960 -0.006 0.000 0.273 11 G HA3 -0.460 3.496 3.960 -0.006 0.000 0.273 11 G C 0.674 175.229 174.900 -0.575 0.000 1.242 11 G CA 0.986 45.523 45.100 -0.939 0.000 0.951 11 G HN 1.002 nan 8.290 nan 0.000 0.564 12 E N -0.396 119.693 120.200 -0.185 0.000 2.051 12 E HA -0.021 4.325 4.350 -0.006 0.000 0.192 12 E C 2.510 179.020 176.600 -0.149 0.000 0.991 12 E CA 2.134 58.527 56.400 -0.011 0.000 0.799 12 E CB -0.208 29.521 29.700 0.048 0.000 0.748 12 E HN 0.799 nan 8.360 nan 0.000 0.449 13 I N 0.692 121.141 120.570 -0.202 0.000 2.493 13 I HA -0.063 4.103 4.170 -0.006 0.000 0.254 13 I C 2.196 178.069 176.117 -0.406 0.000 1.160 13 I CA 1.209 62.340 61.300 -0.282 0.000 1.445 13 I CB -0.494 37.183 38.000 -0.537 0.000 1.086 13 I HN 0.269 nan 8.210 nan 0.000 0.433 14 A N -0.034 122.469 122.820 -0.530 0.000 1.898 14 A HA -0.179 4.137 4.320 -0.006 0.000 0.216 14 A C 2.215 179.461 177.584 -0.564 0.000 1.181 14 A CA 1.824 53.433 52.037 -0.713 0.000 0.620 14 A CB -0.996 17.225 19.000 -1.299 0.000 0.819 14 A HN 0.470 nan 8.150 nan 0.000 0.442 15 L N -0.336 120.641 121.223 -0.410 0.000 2.056 15 L HA -0.067 4.270 4.340 -0.006 0.000 0.207 15 L C 2.399 179.201 176.870 -0.113 0.000 1.078 15 L CA 2.312 57.063 54.840 -0.148 0.000 0.749 15 L CB -0.546 41.480 42.059 -0.056 0.000 0.901 15 L HN 0.399 nan 8.230 nan 0.000 0.433 16 R N 0.140 120.562 120.500 -0.131 0.000 2.091 16 R HA -0.161 4.175 4.340 -0.006 0.000 0.238 16 R C 2.075 178.313 176.300 -0.103 0.000 1.136 16 R CA 2.289 58.343 56.100 -0.078 0.000 0.959 16 R CB -0.822 29.462 30.300 -0.027 0.000 0.856 16 R HN 0.526 nan 8.270 nan 0.000 0.437 17 I N 0.022 120.473 120.570 -0.199 0.000 2.353 17 I HA -0.173 3.994 4.170 -0.006 0.000 0.248 17 I C 2.252 178.295 176.117 -0.123 0.000 1.119 17 I CA 0.802 61.965 61.300 -0.229 0.000 1.417 17 I CB -0.217 37.519 38.000 -0.440 0.000 1.078 17 I HN 0.217 nan 8.210 nan 0.000 0.421 18 L N 0.813 121.977 121.223 -0.099 0.000 2.012 18 L HA -0.239 4.097 4.340 -0.006 0.000 0.210 18 L C 2.747 179.609 176.870 -0.013 0.000 1.073 18 L CA 1.671 56.495 54.840 -0.025 0.000 0.748 18 L CB -0.291 41.788 42.059 0.032 0.000 0.891 18 L HN 0.080 nan 8.230 nan 0.000 0.431 19 R N -0.323 120.167 120.500 -0.017 0.000 2.083 19 R HA -0.183 4.153 4.340 -0.006 0.000 0.237 19 R C 2.347 178.646 176.300 -0.003 0.000 1.137 19 R CA 1.517 57.614 56.100 -0.004 0.000 0.951 19 R CB -0.663 29.636 30.300 -0.001 0.000 0.851 19 R HN 0.583 nan 8.270 nan 0.000 0.434 20 A N 0.255 123.068 122.820 -0.011 0.000 1.933 20 A HA -0.189 4.127 4.320 -0.006 0.000 0.218 20 A C 2.347 179.933 177.584 0.002 0.000 1.175 20 A CA 1.526 53.561 52.037 -0.003 0.000 0.628 20 A CB -0.717 18.279 19.000 -0.008 0.000 0.814 20 A HN 0.480 nan 8.150 nan 0.000 0.444 21 C N -0.954 118.345 119.300 -0.002 0.000 2.466 21 C HA -0.011 4.445 4.460 -0.006 0.000 0.278 21 C C 2.657 177.651 174.990 0.007 0.000 1.288 21 C CA 1.076 60.098 59.018 0.006 0.000 1.722 21 C CB -0.934 26.810 27.740 0.006 0.000 2.017 21 C HN 0.607 nan 8.230 nan 0.000 0.488 22 K N 0.799 121.203 120.400 0.006 0.000 2.057 22 K HA -0.170 4.146 4.320 -0.006 0.000 0.207 22 K C 1.941 178.546 176.600 0.008 0.000 1.049 22 K CA 1.512 57.803 56.287 0.007 0.000 0.931 22 K CB -0.197 32.307 32.500 0.007 0.000 0.714 22 K HN 0.602 nan 8.250 nan 0.000 0.440 23 E N 0.585 120.790 120.200 0.008 0.000 2.077 23 E HA -0.172 4.174 4.350 -0.006 0.000 0.193 23 E C 1.861 178.466 176.600 0.009 0.000 0.989 23 E CA 0.974 57.379 56.400 0.009 0.000 0.800 23 E CB -0.049 29.657 29.700 0.011 0.000 0.746 23 E HN 0.236 nan 8.360 nan 0.000 0.452 24 L N -0.419 120.809 121.223 0.008 0.000 2.552 24 L HA 0.059 4.395 4.340 -0.006 0.000 0.227 24 L C 1.488 178.363 176.870 0.008 0.000 1.146 24 L CA 0.489 55.334 54.840 0.008 0.000 0.858 24 L CB -0.144 41.920 42.059 0.009 0.000 0.969 24 L HN 0.364 nan 8.230 nan 0.000 0.451 25 G N 0.580 109.385 108.800 0.008 0.000 2.159 25 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.256 25 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.256 25 G C 0.286 175.191 174.900 0.009 0.000 0.977 25 G CA -0.206 44.899 45.100 0.008 0.000 0.652 25 G HN 0.291 nan 8.290 nan 0.000 0.531 26 I N 1.111 121.687 120.570 0.010 0.000 2.471 26 I HA 0.176 4.342 4.170 -0.006 0.000 0.286 26 I C 0.971 177.096 176.117 0.013 0.000 1.079 26 I CA -0.200 61.107 61.300 0.012 0.000 1.398 26 I CB 0.694 38.702 38.000 0.014 0.000 1.403 26 I HN 0.014 nan 8.210 nan 0.000 0.530 27 K N 4.569 124.977 120.400 0.014 0.000 2.448 27 K HA 0.157 4.473 4.320 -0.006 0.000 0.278 27 K C 0.105 176.714 176.600 0.015 0.000 1.009 27 K CA -0.037 56.258 56.287 0.013 0.000 0.995 27 K CB 0.439 32.948 32.500 0.014 0.000 0.917 27 K HN 0.661 nan 8.250 nan 0.000 0.481 28 T N -1.478 113.085 114.554 0.015 0.000 2.855 28 T HA 0.521 4.867 4.350 -0.006 0.000 0.281 28 T C -0.378 174.332 174.700 0.018 0.000 1.007 28 T CA -0.984 61.128 62.100 0.020 0.000 1.009 28 T CB 1.269 70.153 68.868 0.027 0.000 0.983 28 T HN 0.140 nan 8.240 nan 0.000 0.455 29 V N 1.923 121.850 119.914 0.021 0.000 2.443 29 V HA 0.698 4.815 4.120 -0.006 0.000 0.293 29 V C 0.151 176.268 176.094 0.038 0.000 1.021 29 V CA -1.088 61.221 62.300 0.016 0.000 0.848 29 V CB 1.246 33.068 31.823 -0.002 0.000 0.998 29 V HN 1.251 nan 8.190 nan 0.000 0.424 30 A N 5.255 128.101 122.820 0.043 0.000 2.366 30 A HA 0.695 5.012 4.320 -0.006 0.000 0.322 30 A C -0.004 177.653 177.584 0.122 0.000 1.397 30 A CA -0.478 51.611 52.037 0.085 0.000 0.984 30 A CB 0.561 19.514 19.000 -0.079 0.000 1.149 30 A HN 1.239 nan 8.150 nan 0.000 0.540 31 V N 2.198 122.166 119.914 0.091 0.000 2.614 31 V HA 0.730 4.846 4.120 -0.006 0.000 0.291 31 V C -0.243 175.908 176.094 0.095 0.000 1.049 31 V CA -0.059 62.239 62.300 -0.004 0.000 1.038 31 V CB -0.027 31.762 31.823 -0.057 0.000 0.980 31 V HN 1.083 nan 8.190 nan 0.000 0.481 32 H N 1.259 120.281 119.070 -0.080 0.000 3.017 32 H HA 0.764 5.316 4.556 -0.006 0.000 0.346 32 H C -0.223 174.946 175.328 -0.265 0.000 1.286 32 H CA -0.274 55.723 56.048 -0.084 0.000 1.120 32 H CB 0.937 30.720 29.762 0.035 0.000 1.860 32 H HN 0.912 nan 8.280 nan 0.000 0.542 33 S N 0.177 115.746 115.700 -0.218 0.000 2.603 33 S HA 0.097 4.563 4.470 -0.006 0.000 0.268 33 S C 1.256 175.909 174.600 0.088 0.000 1.317 33 S CA -0.139 57.958 58.200 -0.172 0.000 1.012 33 S CB 1.034 64.189 63.200 -0.074 0.000 0.926 33 S HN 1.075 nan 8.310 nan 0.000 0.539 34 S N 0.911 116.618 115.700 0.013 0.000 2.507 34 S HA -0.008 4.459 4.470 -0.006 0.000 0.235 34 S C 1.587 176.246 174.600 0.098 0.000 0.988 34 S CA 0.383 58.623 58.200 0.068 0.000 0.944 34 S CB -0.845 62.353 63.200 -0.003 0.000 0.762 34 S HN 1.114 nan 8.310 nan 0.000 0.526 35 A N 0.602 123.479 122.820 0.096 0.000 2.238 35 A HA 0.201 4.518 4.320 -0.006 0.000 0.208 35 A C 1.110 178.849 177.584 0.260 0.000 1.177 35 A CA 0.600 52.733 52.037 0.159 0.000 0.804 35 A CB -0.056 18.997 19.000 0.090 0.000 0.823 35 A HN 0.418 nan 8.150 nan 0.000 0.482 36 D N -1.061 119.490 120.400 0.252 0.000 2.599 36 D HA 0.159 4.795 4.640 -0.006 0.000 0.249 36 D C 1.289 177.593 176.300 0.007 0.000 1.313 36 D CA -0.076 54.060 54.000 0.227 0.000 0.815 36 D CB 0.167 41.147 40.800 0.300 0.000 1.077 36 D HN 0.368 nan 8.370 nan 0.000 0.492 37 R N 0.184 120.679 120.500 -0.007 0.000 2.193 37 R HA -0.043 4.293 4.340 -0.006 0.000 0.229 37 R C 0.194 176.430 176.300 -0.106 0.000 1.110 37 R CA 0.895 56.882 56.100 -0.188 0.000 0.988 37 R CB 0.200 30.499 30.300 -0.001 0.000 0.871 37 R HN -0.031 nan 8.270 nan 0.000 0.458 38 D N 0.034 120.479 120.400 0.074 0.000 2.402 38 D HA 0.121 4.757 4.640 -0.006 0.000 0.216 38 D C 0.056 176.531 176.300 0.292 0.000 1.128 38 D CA -0.046 54.076 54.000 0.204 0.000 0.833 38 D CB 0.224 41.215 40.800 0.320 0.000 0.971 38 D HN 0.044 nan 8.370 nan 0.000 0.503 39 L N 1.075 122.389 121.223 0.151 0.000 2.506 39 L HA -0.002 4.334 4.340 -0.006 0.000 0.281 39 L C 2.028 178.909 176.870 0.019 0.000 1.228 39 L CA 0.195 55.072 54.840 0.061 0.000 0.850 39 L CB 0.924 42.996 42.059 0.022 0.000 1.110 39 L HN -0.121 nan 8.230 nan 0.000 0.496 40 K N 1.596 122.034 120.400 0.063 0.000 2.057 40 K HA -0.211 4.105 4.320 -0.006 0.000 0.207 40 K C 2.093 178.685 176.600 -0.014 0.000 1.049 40 K CA 1.619 57.911 56.287 0.009 0.000 0.931 40 K CB -0.075 32.455 32.500 0.050 0.000 0.714 40 K HN 0.819 nan 8.250 nan 0.000 0.440 41 H N -0.370 118.660 119.070 -0.066 0.000 2.389 41 H HA -0.052 4.501 4.556 -0.006 0.000 0.299 41 H C 1.888 177.176 175.328 -0.066 0.000 1.081 41 H CA 1.255 57.261 56.048 -0.071 0.000 1.345 41 H CB -0.579 29.130 29.762 -0.089 0.000 1.393 41 H HN -0.009 nan 8.280 nan 0.000 0.520 42 V N 1.904 121.364 119.914 -0.756 0.000 2.332 42 V HA -0.244 3.872 4.120 -0.006 0.000 0.248 42 V C 3.105 179.034 176.094 -0.275 0.000 1.055 42 V CA 1.682 63.632 62.300 -0.583 0.000 1.038 42 V CB -0.603 30.879 31.823 -0.568 0.000 0.651 42 V HN 0.310 nan 8.190 nan 0.000 0.450 43 L N -0.992 120.111 121.223 -0.200 0.000 2.217 43 L HA -0.074 4.263 4.340 -0.006 0.000 0.211 43 L C 2.078 178.889 176.870 -0.098 0.000 1.107 43 L CA 1.119 55.882 54.840 -0.129 0.000 0.783 43 L CB -0.294 41.690 42.059 -0.125 0.000 0.919 43 L HN 0.323 nan 8.230 nan 0.000 0.442 44 L N -0.704 120.465 121.223 -0.090 0.000 2.529 44 L HA 0.209 4.546 4.340 -0.006 0.000 0.223 44 L C 1.361 178.208 176.870 -0.038 0.000 1.113 44 L CA -0.447 54.362 54.840 -0.052 0.000 0.861 44 L CB -0.216 41.827 42.059 -0.027 0.000 1.012 44 L HN 0.076 nan 8.230 nan 0.000 0.461 45 A N 0.142 122.928 122.820 -0.056 0.000 2.406 45 A HA 0.038 4.354 4.320 -0.006 0.000 0.243 45 A C 0.781 178.352 177.584 -0.021 0.000 1.082 45 A CA -0.224 51.794 52.037 -0.031 0.000 0.786 45 A CB 0.230 19.203 19.000 -0.046 0.000 1.029 45 A HN 0.189 nan 8.150 nan 0.000 0.495 46 D N 0.246 120.642 120.400 -0.007 0.000 2.117 46 D HA -0.028 4.608 4.640 -0.006 0.000 0.198 46 D C 0.253 176.551 176.300 -0.004 0.000 0.982 46 D CA 1.397 55.395 54.000 -0.004 0.000 0.828 46 D CB 0.258 41.059 40.800 0.002 0.000 0.967 46 D HN 0.721 nan 8.370 nan 0.000 0.464 47 E N -0.596 119.603 120.200 -0.002 0.000 2.340 47 E HA 0.375 4.721 4.350 -0.006 0.000 0.273 47 E C -0.845 175.758 176.600 0.006 0.000 0.891 47 E CA -0.521 55.879 56.400 0.001 0.000 0.757 47 E CB 2.626 32.326 29.700 0.001 0.000 1.231 47 E HN -0.021 nan 8.360 nan 0.000 0.439 48 T N -1.694 112.870 114.554 0.017 0.000 2.893 48 T HA 0.683 5.029 4.350 -0.006 0.000 0.293 48 T C -0.855 173.854 174.700 0.015 0.000 1.027 48 T CA -0.712 61.421 62.100 0.055 0.000 0.988 48 T CB 1.288 70.228 68.868 0.120 0.000 1.043 48 T HN 0.131 nan 8.240 nan 0.000 0.461 49 V N 1.781 121.661 119.914 -0.056 0.000 2.524 49 V HA 0.397 4.513 4.120 -0.006 0.000 0.297 49 V C 0.198 176.024 176.094 -0.446 0.000 1.035 49 V CA -1.193 61.004 62.300 -0.171 0.000 0.867 49 V CB 1.362 33.107 31.823 -0.129 0.000 1.004 49 V HN 1.277 nan 8.190 nan 0.000 0.426 50 C N 6.873 125.889 119.300 -0.472 0.000 2.555 50 C HA 0.412 4.868 4.460 -0.006 0.000 0.385 50 C C 1.727 176.509 174.990 -0.347 0.000 1.296 50 C CA -0.193 58.477 59.018 -0.579 0.000 1.757 50 C CB -1.318 26.227 27.740 -0.324 0.000 2.445 50 C HN 0.893 nan 8.230 nan 0.000 0.571 51 I N 4.222 124.573 120.570 -0.364 0.000 3.883 51 I HA 0.518 4.684 4.170 -0.006 0.000 0.326 51 I C 0.844 176.818 176.117 -0.238 0.000 1.283 51 I CA 0.476 61.617 61.300 -0.267 0.000 1.161 51 I CB -0.388 37.452 38.000 -0.267 0.000 1.012 51 I HN 0.737 nan 8.210 nan 0.000 0.421 52 G N 1.371 110.025 108.800 -0.244 0.000 2.341 52 G HA2 0.227 4.183 3.960 -0.006 0.000 0.293 52 G HA3 0.227 4.183 3.960 -0.006 0.000 0.293 52 G C -3.293 171.499 174.900 -0.180 0.000 1.298 52 G CA -0.718 44.267 45.100 -0.192 0.000 0.868 52 G HN -0.098 nan 8.290 nan 0.000 0.540 53 P HA 0.390 nan 4.420 nan 0.000 0.275 53 P C 1.195 178.395 177.300 -0.166 0.000 1.270 53 P CA 0.736 63.754 63.100 -0.137 0.000 0.791 53 P CB 0.784 32.417 31.700 -0.112 0.000 1.089 54 A N 0.120 122.798 122.820 -0.237 0.000 1.883 54 A HA -0.028 4.288 4.320 -0.006 0.000 0.217 54 A C -1.096 176.379 177.584 -0.182 0.000 1.186 54 A CA 1.380 53.200 52.037 -0.361 0.000 0.624 54 A CB -2.621 15.705 19.000 -1.123 0.000 0.822 54 A HN 0.530 nan 8.150 nan 0.000 0.444 55 P HA 0.100 nan 4.420 nan 0.000 0.264 55 P C 0.571 177.909 177.300 0.063 0.000 1.183 55 P CA 0.508 63.604 63.100 -0.006 0.000 0.763 55 P CB 0.776 32.467 31.700 -0.016 0.000 0.807 56 S N 1.911 117.728 115.700 0.195 0.000 2.399 56 S HA -0.133 4.333 4.470 -0.006 0.000 0.231 56 S C 1.894 176.530 174.600 0.061 0.000 1.022 56 S CA 0.937 59.260 58.200 0.205 0.000 0.983 56 S CB -0.674 62.766 63.200 0.401 0.000 0.803 56 S HN 0.420 nan 8.310 nan 0.000 0.480 57 V N 1.694 121.642 119.914 0.056 0.000 2.282 57 V HA -0.166 3.950 4.120 -0.006 0.000 0.249 57 V C 1.596 177.669 176.094 -0.034 0.000 1.057 57 V CA 1.758 64.068 62.300 0.017 0.000 1.032 57 V CB -0.234 31.600 31.823 0.019 0.000 0.645 57 V HN 0.264 nan 8.190 nan 0.000 0.447 58 K N -0.159 120.207 120.400 -0.057 0.000 2.397 58 K HA 0.247 4.563 4.320 -0.006 0.000 0.202 58 K C 1.168 177.670 176.600 -0.164 0.000 1.022 58 K CA 0.756 56.987 56.287 -0.093 0.000 1.141 58 K CB 0.527 32.980 32.500 -0.078 0.000 0.857 58 K HN 0.786 nan 8.250 nan 0.000 0.514 59 S N -1.476 114.094 115.700 -0.217 0.000 3.420 59 S HA 0.073 4.539 4.470 -0.006 0.000 0.173 59 S C 1.424 175.735 174.600 -0.482 0.000 0.800 59 S CA -0.266 57.676 58.200 -0.430 0.000 0.963 59 S CB -0.524 62.300 63.200 -0.627 0.000 1.236 59 S HN 0.070 nan 8.310 nan 0.000 0.827 60 Y N 2.089 122.201 120.300 -0.313 0.000 2.574 60 Y HA 0.358 4.905 4.550 -0.006 0.000 0.294 60 Y C 1.688 177.358 175.900 -0.384 0.000 1.142 60 Y CA 0.449 58.221 58.100 -0.546 0.000 1.314 60 Y CB -0.516 37.175 38.460 -1.282 0.000 0.991 60 Y HN 0.230 nan 8.280 nan 0.000 0.555 61 L N -0.464 120.696 121.223 -0.105 0.000 2.808 61 L HA 0.159 4.495 4.340 -0.006 0.000 0.246 61 L C 0.400 177.199 176.870 -0.118 0.000 1.153 61 L CA -0.185 54.612 54.840 -0.071 0.000 0.956 61 L CB 0.021 42.109 42.059 0.049 0.000 1.270 61 L HN -0.043 nan 8.230 nan 0.000 0.528 62 N N 1.445 120.057 118.700 -0.147 0.000 2.508 62 N HA 0.160 4.897 4.740 -0.006 0.000 0.253 62 N C 1.050 176.499 175.510 -0.102 0.000 1.145 62 N CA 0.112 53.093 53.050 -0.114 0.000 0.973 62 N CB 0.356 38.766 38.487 -0.128 0.000 1.305 62 N HN 0.164 nan 8.380 nan 0.000 0.506 63 I N 3.975 124.508 120.570 -0.061 0.000 2.091 63 I HA -0.233 3.933 4.170 -0.006 0.000 0.239 63 I C -0.648 175.518 176.117 0.082 0.000 1.061 63 I CA 1.173 62.497 61.300 0.041 0.000 1.317 63 I CB -1.186 36.890 38.000 0.127 0.000 1.031 63 I HN 0.407 nan 8.210 nan 0.000 0.401 64 P HA -0.194 nan 4.420 nan 0.000 0.216 64 P C 1.455 178.762 177.300 0.012 0.000 1.153 64 P CA 2.040 65.162 63.100 0.037 0.000 0.858 64 P CB -0.069 31.641 31.700 0.017 0.000 0.789 65 A N -0.947 121.858 122.820 -0.024 0.000 1.930 65 A HA -0.147 4.169 4.320 -0.006 0.000 0.217 65 A C 2.219 179.766 177.584 -0.062 0.000 1.175 65 A CA 1.328 53.331 52.037 -0.057 0.000 0.627 65 A CB -1.554 17.388 19.000 -0.097 0.000 0.815 65 A HN 0.112 nan 8.150 nan 0.000 0.443 66 I N -0.436 120.107 120.570 -0.044 0.000 2.252 66 I HA -0.238 3.928 4.170 -0.006 0.000 0.245 66 I C 2.289 178.394 176.117 -0.021 0.000 1.102 66 I CA 1.221 62.508 61.300 -0.022 0.000 1.385 66 I CB -0.271 37.748 38.000 0.032 0.000 1.064 66 I HN 0.293 nan 8.210 nan 0.000 0.414 67 I N -0.284 120.304 120.570 0.030 0.000 2.202 67 I HA -0.287 3.880 4.170 -0.006 0.000 0.242 67 I C 2.727 178.803 176.117 -0.070 0.000 1.091 67 I CA 1.108 62.389 61.300 -0.032 0.000 1.368 67 I CB -0.321 37.735 38.000 0.094 0.000 1.058 67 I HN 0.133 nan 8.210 nan 0.000 0.410 68 S N 0.460 116.151 115.700 -0.015 0.000 2.372 68 S HA -0.287 4.179 4.470 -0.006 0.000 0.227 68 S C 2.225 176.798 174.600 -0.046 0.000 1.044 68 S CA 1.736 59.929 58.200 -0.012 0.000 1.050 68 S CB -0.355 62.836 63.200 -0.015 0.000 0.901 68 S HN 0.554 nan 8.310 nan 0.000 0.447 69 A N 1.114 123.886 122.820 -0.079 0.000 1.908 69 A HA 0.011 4.327 4.320 -0.006 0.000 0.218 69 A C 2.349 179.861 177.584 -0.120 0.000 1.181 69 A CA 1.997 53.980 52.037 -0.090 0.000 0.627 69 A CB -1.157 17.786 19.000 -0.096 0.000 0.818 69 A HN 0.607 nan 8.150 nan 0.000 0.445 70 A N -0.387 122.289 122.820 -0.240 0.000 1.933 70 A HA -0.175 4.141 4.320 -0.006 0.000 0.218 70 A C 1.924 179.398 177.584 -0.184 0.000 1.175 70 A CA 1.719 53.509 52.037 -0.411 0.000 0.628 70 A CB -0.495 17.858 19.000 -1.078 0.000 0.814 70 A HN 0.655 nan 8.150 nan 0.000 0.444 71 E N -0.607 119.573 120.200 -0.034 0.000 2.047 71 E HA -0.114 4.233 4.350 -0.006 0.000 0.191 71 E C 1.946 178.608 176.600 0.103 0.000 0.987 71 E CA 1.081 57.606 56.400 0.208 0.000 0.799 71 E CB -0.215 29.609 29.700 0.206 0.000 0.752 71 E HN 0.659 nan 8.360 nan 0.000 0.449 72 I N 1.288 121.880 120.570 0.037 0.000 2.394 72 I HA -0.190 3.977 4.170 -0.006 0.000 0.251 72 I C 2.255 178.384 176.117 0.020 0.000 1.136 72 I CA 1.595 62.908 61.300 0.022 0.000 1.425 72 I CB -0.094 37.906 38.000 -0.000 0.000 1.079 72 I HN 0.230 nan 8.210 nan 0.000 0.425 73 T N -2.925 111.637 114.554 0.012 0.000 3.057 73 T HA 0.220 4.566 4.350 -0.006 0.000 0.254 73 T C 1.392 176.112 174.700 0.034 0.000 1.094 73 T CA 0.605 62.712 62.100 0.012 0.000 1.088 73 T CB 0.459 69.324 68.868 -0.005 0.000 0.934 73 T HN 0.500 nan 8.240 nan 0.000 0.497 74 G N 1.283 110.122 108.800 0.066 0.000 2.131 74 G HA2 0.097 4.053 3.960 -0.006 0.000 0.201 74 G HA3 0.097 4.053 3.960 -0.006 0.000 0.201 74 G C 0.246 175.220 174.900 0.124 0.000 1.000 74 G CA -0.130 45.029 45.100 0.098 0.000 0.680 74 G HN 1.072 nan 8.290 nan 0.000 0.514 75 A N -0.552 122.340 122.820 0.121 0.000 2.448 75 A HA 0.690 5.006 4.320 -0.006 0.000 0.239 75 A C 1.766 179.510 177.584 0.268 0.000 1.080 75 A CA 0.922 53.026 52.037 0.111 0.000 0.779 75 A CB 0.663 19.651 19.000 -0.021 0.000 1.026 75 A HN 1.606 nan 8.150 nan 0.000 0.499 76 V N -2.540 117.492 119.914 0.196 0.000 3.523 76 V HA 0.621 4.737 4.120 -0.006 0.000 0.255 76 V C 0.658 176.895 176.094 0.238 0.000 1.226 76 V CA 0.857 63.290 62.300 0.221 0.000 1.092 76 V CB -1.017 30.865 31.823 0.098 0.000 0.817 76 V HN 1.708 nan 8.190 nan 0.000 0.458 77 A N -0.013 122.894 122.820 0.145 0.000 2.606 77 A HA 0.852 5.168 4.320 -0.006 0.000 0.293 77 A C -1.300 176.289 177.584 0.008 0.000 1.082 77 A CA -0.583 51.499 52.037 0.077 0.000 0.685 77 A CB 1.677 20.691 19.000 0.023 0.000 1.284 77 A HN 0.263 nan 8.150 nan 0.000 0.408 78 I N 2.230 122.789 120.570 -0.020 0.000 2.410 78 I HA 0.271 4.437 4.170 -0.006 0.000 0.286 78 I C -0.717 175.361 176.117 -0.066 0.000 1.009 78 I CA -0.528 60.765 61.300 -0.013 0.000 1.111 78 I CB 1.655 39.677 38.000 0.036 0.000 1.262 78 I HN 0.709 nan 8.210 nan 0.000 0.443 79 H N 8.930 127.943 119.070 -0.095 0.000 2.723 79 H HA 0.283 4.835 4.556 -0.006 0.000 0.294 79 H C -1.951 173.320 175.328 -0.095 0.000 1.079 79 H CA -2.072 53.888 56.048 -0.147 0.000 1.411 79 H CB 1.808 31.492 29.762 -0.131 0.000 1.439 79 H HN 0.333 nan 8.280 nan 0.000 0.474 80 P HA 0.097 nan 4.420 nan 0.000 0.251 80 P C 0.831 178.226 177.300 0.159 0.000 1.223 80 P CA 0.888 64.104 63.100 0.194 0.000 0.796 80 P CB 0.733 32.563 31.700 0.218 0.000 1.068 81 G N 0.996 109.929 108.800 0.222 0.000 2.566 81 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.280 81 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.280 81 G C -0.592 174.307 174.900 -0.002 0.000 1.225 81 G CA 0.472 45.519 45.100 -0.088 0.000 0.966 81 G HN 0.435 nan 8.290 nan 0.000 0.560 82 Y N -1.092 119.229 120.300 0.034 0.000 2.587 82 Y HA 0.711 5.257 4.550 -0.007 0.000 0.337 82 Y C 0.941 176.820 175.900 -0.034 0.000 1.065 82 Y CA -0.593 57.516 58.100 0.015 0.000 1.126 82 Y CB 0.829 39.282 38.460 -0.011 0.000 1.279 82 Y HN 2.605 nan 8.280 nan 0.000 0.489 83 G N 1.173 110.097 108.800 0.207 0.000 2.697 83 G HA2 -0.212 3.745 3.960 -0.006 0.000 0.240 83 G HA3 -0.212 3.745 3.960 -0.006 0.000 0.240 83 G C -0.016 174.871 174.900 -0.022 0.000 1.346 83 G CA 0.361 45.428 45.100 -0.054 0.000 0.887 83 G HN 1.382 nan 8.290 nan 0.000 0.569 84 F N -2.393 117.593 119.950 0.059 0.000 2.640 84 F HA -0.313 4.210 4.527 -0.006 0.000 0.227 84 F C 2.219 178.030 175.800 0.018 0.000 1.481 84 F CA 1.923 59.936 58.000 0.021 0.000 1.964 84 F CB -1.200 37.785 39.000 -0.026 0.000 0.564 84 F HN 0.472 nan 8.300 nan 0.000 0.224 85 L N 0.749 122.101 121.223 0.215 0.000 2.653 85 L HA 0.106 4.442 4.340 -0.006 0.000 0.231 85 L C 1.870 178.925 176.870 0.308 0.000 1.153 85 L CA 0.619 55.511 54.840 0.086 0.000 0.933 85 L CB -0.268 41.531 42.059 -0.433 0.000 1.175 85 L HN 0.545 nan 8.230 nan 0.000 0.473 86 S N -0.445 115.435 115.700 0.300 0.000 2.383 86 S HA -0.119 4.347 4.470 -0.006 0.000 0.227 86 S C 1.319 176.135 174.600 0.360 0.000 1.026 86 S CA 0.759 59.174 58.200 0.357 0.000 0.981 86 S CB -0.087 63.257 63.200 0.241 0.000 0.818 86 S HN 0.440 nan 8.310 nan 0.000 0.472 87 E N 1.711 122.059 120.200 0.247 0.000 2.394 87 E HA 0.194 4.541 4.350 -0.006 0.000 0.191 87 E C -0.359 176.341 176.600 0.167 0.000 1.044 87 E CA -0.210 56.305 56.400 0.192 0.000 0.939 87 E CB -0.281 29.505 29.700 0.143 0.000 1.089 87 E HN 0.441 nan 8.360 nan 0.000 0.456 88 N N 1.339 120.160 118.700 0.203 0.000 2.500 88 N HA 0.157 4.893 4.740 -0.006 0.000 0.236 88 N C 0.642 176.206 175.510 0.089 0.000 1.022 88 N CA 0.024 53.171 53.050 0.163 0.000 0.935 88 N CB 1.274 39.875 38.487 0.190 0.000 1.147 88 N HN -0.007 nan 8.380 nan 0.000 0.512 89 A N 4.449 127.290 122.820 0.036 0.000 1.908 89 A HA -0.188 4.128 4.320 -0.006 0.000 0.218 89 A C 1.824 179.374 177.584 -0.057 0.000 1.181 89 A CA 1.195 53.207 52.037 -0.042 0.000 0.627 89 A CB -0.238 18.755 19.000 -0.013 0.000 0.818 89 A HN 0.700 nan 8.150 nan 0.000 0.445 90 N N -0.901 117.809 118.700 0.017 0.000 2.149 90 N HA -0.159 4.578 4.740 -0.006 0.000 0.188 90 N C 1.493 177.035 175.510 0.053 0.000 1.019 90 N CA 1.586 54.654 53.050 0.031 0.000 0.857 90 N CB -0.645 37.880 38.487 0.063 0.000 0.997 90 N HN 0.674 nan 8.380 nan 0.000 0.426 91 F N 1.484 121.384 119.950 -0.082 0.000 2.084 91 F HA -0.099 4.424 4.527 -0.006 0.000 0.296 91 F C 2.275 177.959 175.800 -0.194 0.000 1.111 91 F CA 1.307 59.261 58.000 -0.076 0.000 1.224 91 F CB -0.065 38.934 39.000 -0.001 0.000 0.991 91 F HN 0.029 nan 8.300 nan 0.000 0.471 92 A N 0.131 122.535 122.820 -0.694 0.000 1.877 92 A HA -0.241 4.076 4.320 -0.006 0.000 0.216 92 A C 2.120 179.354 177.584 -0.583 0.000 1.186 92 A CA 1.790 53.092 52.037 -1.225 0.000 0.620 92 A CB -1.172 16.756 19.000 -1.787 0.000 0.822 92 A HN 0.579 nan 8.150 nan 0.000 0.443 93 E N -0.535 119.448 120.200 -0.362 0.000 2.068 93 E HA -0.332 4.014 4.350 -0.006 0.000 0.207 93 E C 2.216 178.727 176.600 -0.149 0.000 1.032 93 E CA 2.059 58.344 56.400 -0.192 0.000 0.839 93 E CB -0.184 29.446 29.700 -0.116 0.000 0.758 93 E HN 0.764 nan 8.360 nan 0.000 0.457 94 Q N -0.538 119.185 119.800 -0.129 0.000 2.224 94 Q HA -0.100 4.236 4.340 -0.006 0.000 0.203 94 Q C 2.169 178.127 176.000 -0.071 0.000 0.970 94 Q CA 0.924 56.692 55.803 -0.058 0.000 0.865 94 Q CB 0.302 29.058 28.738 0.030 0.000 0.922 94 Q HN 0.197 nan 8.270 nan 0.000 0.445 95 V N 1.156 120.944 119.914 -0.210 0.000 2.323 95 V HA -0.207 3.909 4.120 -0.006 0.000 0.244 95 V C 1.988 178.093 176.094 0.017 0.000 1.041 95 V CA 1.678 63.906 62.300 -0.120 0.000 1.025 95 V CB -0.322 31.310 31.823 -0.318 0.000 0.656 95 V HN 0.354 nan 8.190 nan 0.000 0.451 96 E N 0.228 120.391 120.200 -0.063 0.000 2.150 96 E HA -0.220 4.126 4.350 -0.006 0.000 0.193 96 E C 2.320 178.889 176.600 -0.051 0.000 0.985 96 E CA 0.809 57.184 56.400 -0.040 0.000 0.814 96 E CB -0.308 29.355 29.700 -0.062 0.000 0.752 96 E HN 0.476 nan 8.360 nan 0.000 0.466 97 R N 1.231 121.700 120.500 -0.051 0.000 2.096 97 R HA -0.061 4.275 4.340 -0.006 0.000 0.235 97 R C 1.785 178.061 176.300 -0.039 0.000 1.127 97 R CA 1.319 57.393 56.100 -0.042 0.000 0.968 97 R CB -0.058 30.223 30.300 -0.031 0.000 0.861 97 R HN -0.039 nan 8.270 nan 0.000 0.440 98 S N -0.654 115.046 115.700 -0.000 0.000 2.603 98 S HA 0.125 4.592 4.470 -0.006 0.000 0.220 98 S C 0.790 175.247 174.600 -0.239 0.000 0.967 98 S CA 0.694 58.902 58.200 0.015 0.000 0.920 98 S CB 0.603 63.948 63.200 0.241 0.000 0.773 98 S HN 0.713 nan 8.310 nan 0.000 0.529 99 G N 0.977 109.617 108.800 -0.267 0.000 2.165 99 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.226 99 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.226 99 G C -0.266 174.213 174.900 -0.702 0.000 1.035 99 G CA -0.439 44.392 45.100 -0.448 0.000 0.744 99 G HN 0.383 nan 8.290 nan 0.000 0.501 100 F N -0.729 119.203 119.950 -0.030 0.000 2.561 100 F HA 0.701 5.224 4.527 -0.006 0.000 0.321 100 F C 0.759 176.546 175.800 -0.022 0.000 1.065 100 F CA -1.525 56.461 58.000 -0.023 0.000 0.934 100 F CB 1.298 40.286 39.000 -0.019 0.000 1.215 100 F HN -0.028 nan 8.300 nan 0.000 0.471 101 I N 2.540 123.217 120.570 0.179 0.000 2.416 101 I HA 0.068 4.234 4.170 -0.006 0.000 0.288 101 I C -0.500 175.674 176.117 0.096 0.000 1.051 101 I CA -0.134 61.221 61.300 0.093 0.000 1.375 101 I CB 0.408 38.431 38.000 0.038 0.000 1.407 101 I HN 0.441 nan 8.210 nan 0.000 0.516 102 F N 7.695 127.595 119.950 -0.083 0.000 2.421 102 F HA 0.378 4.902 4.527 -0.006 0.000 0.358 102 F C 0.484 176.200 175.800 -0.139 0.000 1.115 102 F CA -0.489 57.430 58.000 -0.135 0.000 1.160 102 F CB 0.442 39.338 39.000 -0.173 0.000 1.123 102 F HN 0.300 nan 8.300 nan 0.000 0.508 103 I N 7.294 127.468 120.570 -0.660 0.000 2.472 103 I HA 0.300 4.466 4.170 -0.006 0.000 0.305 103 I C 0.672 176.304 176.117 -0.808 0.000 1.196 103 I CA 0.634 61.545 61.300 -0.648 0.000 1.613 103 I CB -1.055 36.524 38.000 -0.702 0.000 1.501 103 I HN 0.812 nan 8.210 nan 0.000 0.754 104 G N 6.202 114.733 108.800 -0.449 0.000 2.343 104 G HA2 0.197 4.153 3.960 -0.006 0.000 0.289 104 G HA3 0.197 4.153 3.960 -0.006 0.000 0.289 104 G C -3.324 171.588 174.900 0.019 0.000 1.295 104 G CA -0.858 44.111 45.100 -0.219 0.000 0.869 104 G HN 0.124 nan 8.290 nan 0.000 0.522 105 P HA 0.348 nan 4.420 nan 0.000 0.276 105 P C -0.520 176.772 177.300 -0.014 0.000 1.261 105 P CA -0.508 62.498 63.100 -0.158 0.000 0.800 105 P CB 0.496 32.006 31.700 -0.316 0.000 1.066 106 K N 0.574 120.929 120.400 -0.076 0.000 2.436 106 K HA 0.117 4.433 4.320 -0.006 0.000 0.275 106 K C 1.534 178.086 176.600 -0.081 0.000 0.999 106 K CA 0.216 56.464 56.287 -0.067 0.000 0.980 106 K CB -0.085 32.381 32.500 -0.056 0.000 0.919 106 K HN 0.484 nan 8.250 nan 0.000 0.484 107 A N 4.084 126.828 122.820 -0.126 0.000 1.971 107 A HA -0.283 4.034 4.320 -0.006 0.000 0.222 107 A C 1.809 179.357 177.584 -0.060 0.000 1.182 107 A CA 2.236 54.195 52.037 -0.130 0.000 0.649 107 A CB -0.416 18.499 19.000 -0.141 0.000 0.818 107 A HN 0.855 nan 8.150 nan 0.000 0.458 108 E N -0.928 119.248 120.200 -0.041 0.000 2.077 108 E HA -0.122 4.224 4.350 -0.006 0.000 0.193 108 E C 2.028 178.632 176.600 0.007 0.000 0.989 108 E CA 1.571 57.963 56.400 -0.015 0.000 0.800 108 E CB -0.558 29.135 29.700 -0.011 0.000 0.746 108 E HN 0.602 nan 8.360 nan 0.000 0.452 109 T N 1.547 116.109 114.554 0.013 0.000 2.708 109 T HA -0.123 4.224 4.350 -0.006 0.000 0.266 109 T C 2.026 176.771 174.700 0.075 0.000 1.037 109 T CA 1.037 63.172 62.100 0.059 0.000 1.146 109 T CB -0.278 68.627 68.868 0.062 0.000 0.865 109 T HN 0.085 nan 8.240 nan 0.000 0.435 110 I N 0.665 121.265 120.570 0.049 0.000 2.118 110 I HA -0.239 3.928 4.170 -0.006 0.000 0.241 110 I C 2.856 179.001 176.117 0.047 0.000 1.070 110 I CA 1.520 62.856 61.300 0.060 0.000 1.327 110 I CB -0.356 37.662 38.000 0.031 0.000 1.034 110 I HN 0.107 nan 8.210 nan 0.000 0.405 111 R N 0.656 121.170 120.500 0.025 0.000 2.080 111 R HA -0.238 4.098 4.340 -0.006 0.000 0.236 111 R C 2.391 178.705 176.300 0.024 0.000 1.137 111 R CA 1.919 58.031 56.100 0.021 0.000 0.943 111 R CB -0.464 29.841 30.300 0.008 0.000 0.846 111 R HN 0.248 nan 8.270 nan 0.000 0.431 112 L N 0.286 121.526 121.223 0.027 0.000 1.990 112 L HA -0.209 4.128 4.340 -0.006 0.000 0.213 112 L C 1.911 178.803 176.870 0.036 0.000 1.072 112 L CA 1.978 56.836 54.840 0.029 0.000 0.755 112 L CB -0.309 41.772 42.059 0.037 0.000 0.889 112 L HN 0.255 nan 8.230 nan 0.000 0.432 113 M N -0.677 118.956 119.600 0.055 0.000 2.506 113 M HA 0.144 4.620 4.480 -0.006 0.000 0.260 113 M C 2.110 178.438 176.300 0.047 0.000 1.104 113 M CA 0.985 56.323 55.300 0.063 0.000 1.112 113 M CB -1.617 31.027 32.600 0.073 0.000 1.401 113 M HN 0.450 nan 8.290 nan 0.000 0.473 114 G N -0.254 108.569 108.800 0.038 0.000 2.448 114 G HA2 -0.126 3.830 3.960 -0.006 0.000 0.218 114 G HA3 -0.126 3.830 3.960 -0.006 0.000 0.218 114 G C 0.537 175.428 174.900 -0.014 0.000 1.135 114 G CA 0.086 45.200 45.100 0.022 0.000 0.784 114 G HN 0.432 nan 8.290 nan 0.000 0.543 115 D N -0.083 120.312 120.400 -0.009 0.000 2.313 115 D HA 0.231 4.867 4.640 -0.006 0.000 0.239 115 D C 0.889 177.180 176.300 -0.016 0.000 1.142 115 D CA -0.415 53.568 54.000 -0.028 0.000 0.847 115 D CB 1.279 42.068 40.800 -0.017 0.000 1.082 115 D HN -0.185 nan 8.370 nan 0.000 0.480 116 K N 2.198 122.589 120.400 -0.016 0.000 2.097 116 K HA -0.084 4.232 4.320 -0.006 0.000 0.206 116 K C 1.812 178.325 176.600 -0.145 0.000 1.049 116 K CA 0.735 57.011 56.287 -0.017 0.000 0.933 116 K CB -0.173 32.401 32.500 0.123 0.000 0.717 116 K HN 0.294 nan 8.250 nan 0.000 0.442 117 V N 0.677 120.518 119.914 -0.122 0.000 2.270 117 V HA -0.246 3.871 4.120 -0.006 0.000 0.245 117 V C 2.174 178.209 176.094 -0.099 0.000 1.043 117 V CA 2.117 64.319 62.300 -0.163 0.000 1.014 117 V CB -0.564 31.234 31.823 -0.041 0.000 0.645 117 V HN 0.495 nan 8.190 nan 0.000 0.447 118 S N 0.795 116.466 115.700 -0.049 0.000 2.399 118 S HA -0.123 4.343 4.470 -0.006 0.000 0.231 118 S C 2.051 176.632 174.600 -0.033 0.000 1.022 118 S CA 1.301 59.481 58.200 -0.033 0.000 0.983 118 S CB -0.482 62.709 63.200 -0.014 0.000 0.803 118 S HN 0.555 nan 8.310 nan 0.000 0.480 119 A N 2.195 125.006 122.820 -0.015 0.000 1.845 119 A HA 0.120 4.436 4.320 -0.006 0.000 0.215 119 A C 2.228 179.785 177.584 -0.046 0.000 1.195 119 A CA 1.442 53.489 52.037 0.017 0.000 0.616 119 A CB -0.962 18.109 19.000 0.119 0.000 0.832 119 A HN 0.528 nan 8.150 nan 0.000 0.443 120 I N -0.236 120.326 120.570 -0.014 0.000 2.423 120 I HA -0.297 3.870 4.170 -0.006 0.000 0.254 120 I C 2.835 178.879 176.117 -0.123 0.000 1.151 120 I CA 0.906 62.178 61.300 -0.047 0.000 1.421 120 I CB -0.124 37.832 38.000 -0.073 0.000 1.079 120 I HN 0.399 nan 8.210 nan 0.000 0.431 121 A N 0.401 123.160 122.820 -0.103 0.000 1.854 121 A HA -0.096 4.221 4.320 -0.006 0.000 0.214 121 A C 2.535 180.060 177.584 -0.098 0.000 1.192 121 A CA 1.510 53.497 52.037 -0.084 0.000 0.611 121 A CB -0.879 18.086 19.000 -0.059 0.000 0.832 121 A HN 0.393 nan 8.150 nan 0.000 0.442 122 A N -0.758 122.000 122.820 -0.102 0.000 1.940 122 A HA -0.136 4.181 4.320 -0.006 0.000 0.219 122 A C 2.201 179.689 177.584 -0.160 0.000 1.176 122 A CA 1.992 53.969 52.037 -0.101 0.000 0.631 122 A CB -0.483 18.477 19.000 -0.068 0.000 0.814 122 A HN 0.459 nan 8.150 nan 0.000 0.446 123 M N -0.638 118.795 119.600 -0.279 0.000 2.123 123 M HA -0.068 4.409 4.480 -0.006 0.000 0.263 123 M C 2.144 178.288 176.300 -0.261 0.000 1.069 123 M CA 1.695 56.749 55.300 -0.409 0.000 1.133 123 M CB -1.177 30.846 32.600 -0.961 0.000 1.356 123 M HN 0.482 nan 8.290 nan 0.000 0.415 124 K N 0.820 121.105 120.400 -0.191 0.000 2.074 124 K HA -0.222 4.095 4.320 -0.006 0.000 0.209 124 K C 2.105 178.657 176.600 -0.080 0.000 1.048 124 K CA 1.595 57.825 56.287 -0.094 0.000 0.926 124 K CB -0.098 32.370 32.500 -0.054 0.000 0.713 124 K HN 0.193 nan 8.250 nan 0.000 0.444 125 K N -0.181 120.167 120.400 -0.086 0.000 2.148 125 K HA -0.086 4.230 4.320 -0.006 0.000 0.204 125 K C 1.717 178.270 176.600 -0.079 0.000 1.050 125 K CA 1.109 57.355 56.287 -0.068 0.000 0.942 125 K CB -0.046 32.419 32.500 -0.059 0.000 0.724 125 K HN 0.198 nan 8.250 nan 0.000 0.446 126 A N -0.091 122.662 122.820 -0.111 0.000 2.119 126 A HA 0.147 4.463 4.320 -0.006 0.000 0.216 126 A C 1.488 178.994 177.584 -0.129 0.000 1.152 126 A CA 1.162 53.127 52.037 -0.120 0.000 0.708 126 A CB -0.240 18.670 19.000 -0.151 0.000 0.805 126 A HN 0.555 nan 8.150 nan 0.000 0.460 127 G N -2.160 106.567 108.800 -0.122 0.000 2.184 127 G HA2 -0.173 3.784 3.960 -0.006 0.000 0.206 127 G HA3 -0.173 3.784 3.960 -0.006 0.000 0.206 127 G C 0.144 174.957 174.900 -0.145 0.000 0.995 127 G CA -0.025 45.007 45.100 -0.114 0.000 0.651 127 G HN 0.735 nan 8.290 nan 0.000 0.511 128 V N 3.975 123.785 119.914 -0.173 0.000 2.439 128 V HA 0.341 4.457 4.120 -0.006 0.000 0.271 128 V C -1.128 174.958 176.094 -0.013 0.000 1.040 128 V CA -0.999 61.212 62.300 -0.149 0.000 1.002 128 V CB 0.920 32.611 31.823 -0.221 0.000 1.000 128 V HN 0.276 nan 8.190 nan 0.000 0.477 129 P HA 0.113 nan 4.420 nan 0.000 0.265 129 P C -0.392 177.096 177.300 0.313 0.000 1.193 129 P CA 0.034 63.227 63.100 0.155 0.000 0.765 129 P CB 0.601 32.370 31.700 0.114 0.000 0.823 130 C N 2.246 121.729 119.300 0.306 0.000 2.710 130 C HA 0.449 4.905 4.460 -0.006 0.000 0.367 130 C C 0.402 175.646 174.990 0.424 0.000 1.315 130 C CA -0.618 58.623 59.018 0.371 0.000 1.764 130 C CB 1.866 29.739 27.740 0.222 0.000 2.182 130 C HN 0.344 nan 8.230 nan 0.000 0.491 131 V N 3.679 123.771 119.914 0.297 0.000 2.488 131 V HA 0.201 4.318 4.120 -0.006 0.000 0.277 131 V C -1.895 174.245 176.094 0.077 0.000 1.046 131 V CA -0.852 61.515 62.300 0.113 0.000 0.986 131 V CB 0.363 32.219 31.823 0.056 0.000 0.989 131 V HN 0.750 nan 8.190 nan 0.000 0.475 132 P HA 0.251 nan 4.420 nan 0.000 0.261 132 P C 0.190 177.514 177.300 0.040 0.000 1.183 132 P CA 0.750 63.868 63.100 0.030 0.000 0.761 132 P CB 0.707 32.403 31.700 -0.006 0.000 0.785 133 G N 1.271 110.106 108.800 0.058 0.000 2.494 133 G HA2 0.270 4.226 3.960 -0.006 0.000 0.308 133 G HA3 0.270 4.226 3.960 -0.006 0.000 0.308 133 G C 0.769 175.712 174.900 0.071 0.000 1.263 133 G CA 0.103 45.250 45.100 0.079 0.000 0.840 133 G HN 0.311 nan 8.290 nan 0.000 0.479 134 S N -0.268 115.491 115.700 0.098 0.000 2.419 134 S HA -0.029 4.438 4.470 -0.006 0.000 0.235 134 S C 0.673 175.308 174.600 0.059 0.000 1.019 134 S CA 1.632 59.882 58.200 0.082 0.000 0.982 134 S CB -0.316 62.954 63.200 0.116 0.000 0.789 134 S HN 0.803 nan 8.310 nan 0.000 0.490 135 D N 1.783 122.212 120.400 0.049 0.000 2.697 135 D HA 0.005 4.641 4.640 -0.006 0.000 0.238 135 D C 0.369 176.677 176.300 0.013 0.000 1.152 135 D CA 1.518 55.526 54.000 0.014 0.000 0.666 135 D CB -1.686 39.123 40.800 0.015 0.000 1.037 135 D HN 0.953 nan 8.370 nan 0.000 0.423 136 G N -0.986 107.828 108.800 0.024 0.000 2.352 136 G HA2 0.330 4.286 3.960 -0.006 0.000 0.302 136 G HA3 0.330 4.286 3.960 -0.006 0.000 0.302 136 G C -3.189 171.757 174.900 0.076 0.000 1.370 136 G CA -0.870 44.249 45.100 0.032 0.000 0.918 136 G HN 0.009 nan 8.290 nan 0.000 0.610 137 P HA 0.367 nan 4.420 nan 0.000 0.271 137 P C -0.009 177.335 177.300 0.074 0.000 1.218 137 P CA -0.196 62.956 63.100 0.088 0.000 0.780 137 P CB 0.879 32.617 31.700 0.062 0.000 0.901 138 L N 1.976 123.244 121.223 0.075 0.000 2.360 138 L HA 0.314 4.651 4.340 -0.006 0.000 0.276 138 L C 1.588 178.482 176.870 0.041 0.000 1.121 138 L CA -0.105 54.768 54.840 0.055 0.000 0.845 138 L CB 0.227 42.315 42.059 0.048 0.000 1.143 138 L HN 0.495 nan 8.230 nan 0.000 0.452 139 G N 1.383 110.204 108.800 0.035 0.000 2.588 139 G HA2 0.059 4.016 3.960 -0.006 0.000 0.278 139 G HA3 0.059 4.016 3.960 -0.006 0.000 0.278 139 G C 0.284 175.199 174.900 0.025 0.000 1.307 139 G CA -0.409 44.708 45.100 0.028 0.000 1.016 139 G HN 0.675 nan 8.290 nan 0.000 0.503 140 D N -0.868 119.544 120.400 0.021 0.000 2.340 140 D HA 0.001 4.637 4.640 -0.006 0.000 0.220 140 D C 0.148 176.459 176.300 0.018 0.000 1.039 140 D CA 0.335 54.347 54.000 0.019 0.000 0.866 140 D CB 0.352 41.162 40.800 0.017 0.000 0.913 140 D HN 0.271 nan 8.370 nan 0.000 0.523 141 D N 1.354 121.765 120.400 0.018 0.000 2.374 141 D HA 0.009 4.645 4.640 -0.006 0.000 0.240 141 D C 1.192 177.503 176.300 0.018 0.000 1.229 141 D CA -0.255 53.755 54.000 0.016 0.000 0.895 141 D CB 0.772 41.581 40.800 0.015 0.000 1.046 141 D HN -0.172 nan 8.370 nan 0.000 0.498 142 M N 2.399 122.010 119.600 0.018 0.000 2.562 142 M HA -0.053 4.423 4.480 -0.006 0.000 0.257 142 M C 0.861 177.174 176.300 0.021 0.000 1.099 142 M CA 0.725 56.038 55.300 0.021 0.000 1.099 142 M CB -0.458 32.155 32.600 0.021 0.000 1.427 142 M HN 0.281 nan 8.290 nan 0.000 0.489 143 D N 0.602 121.012 120.400 0.017 0.000 2.103 143 D HA -0.091 4.545 4.640 -0.006 0.000 0.199 143 D C 1.945 178.251 176.300 0.011 0.000 0.978 143 D CA 1.136 55.144 54.000 0.014 0.000 0.829 143 D CB 0.024 40.830 40.800 0.011 0.000 0.981 143 D HN 0.281 nan 8.370 nan 0.000 0.464 144 K N 0.256 120.663 120.400 0.012 0.000 2.097 144 K HA -0.073 4.244 4.320 -0.006 0.000 0.206 144 K C 1.570 178.177 176.600 0.012 0.000 1.049 144 K CA 0.879 57.172 56.287 0.010 0.000 0.933 144 K CB 0.013 32.521 32.500 0.012 0.000 0.717 144 K HN 0.053 nan 8.250 nan 0.000 0.442 145 N N 0.760 119.471 118.700 0.018 0.000 2.171 145 N HA -0.084 4.652 4.740 -0.006 0.000 0.184 145 N C 1.522 177.044 175.510 0.020 0.000 1.021 145 N CA 0.970 54.035 53.050 0.024 0.000 0.854 145 N CB -0.102 38.405 38.487 0.032 0.000 0.994 145 N HN 0.131 nan 8.380 nan 0.000 0.426 146 R N 0.538 121.051 120.500 0.021 0.000 2.127 146 R HA 0.009 4.345 4.340 -0.006 0.000 0.238 146 R C 1.976 178.260 176.300 -0.027 0.000 1.134 146 R CA 1.132 57.240 56.100 0.014 0.000 0.975 146 R CB -0.223 30.093 30.300 0.026 0.000 0.865 146 R HN 0.211 nan 8.270 nan 0.000 0.447 147 A N 1.201 124.009 122.820 -0.019 0.000 1.873 147 A HA -0.118 4.198 4.320 -0.006 0.000 0.215 147 A C 2.101 179.660 177.584 -0.043 0.000 1.186 147 A CA 1.105 53.124 52.037 -0.030 0.000 0.616 147 A CB -0.381 18.611 19.000 -0.013 0.000 0.823 147 A HN 0.171 nan 8.150 nan 0.000 0.442 148 I N -0.009 120.546 120.570 -0.026 0.000 2.286 148 I HA -0.239 3.927 4.170 -0.006 0.000 0.248 148 I C 2.881 178.964 176.117 -0.057 0.000 1.115 148 I CA 0.978 62.264 61.300 -0.023 0.000 1.392 148 I CB -0.393 37.611 38.000 0.006 0.000 1.065 148 I HN 0.324 nan 8.210 nan 0.000 0.418 149 A N 0.781 123.553 122.820 -0.081 0.000 1.933 149 A HA -0.242 4.074 4.320 -0.006 0.000 0.218 149 A C 2.438 179.782 177.584 -0.400 0.000 1.175 149 A CA 1.755 53.675 52.037 -0.194 0.000 0.628 149 A CB -0.478 18.443 19.000 -0.131 0.000 0.814 149 A HN 0.347 nan 8.150 nan 0.000 0.444 150 K N -0.853 119.370 120.400 -0.294 0.000 2.103 150 K HA -0.099 4.218 4.320 -0.006 0.000 0.204 150 K C 2.356 178.860 176.600 -0.160 0.000 1.052 150 K CA 0.773 56.905 56.287 -0.258 0.000 0.945 150 K CB -0.167 32.240 32.500 -0.155 0.000 0.722 150 K HN 0.311 nan 8.250 nan 0.000 0.443 151 R N 1.096 121.531 120.500 -0.107 0.000 2.096 151 R HA -0.101 4.236 4.340 -0.006 0.000 0.235 151 R C 1.948 178.215 176.300 -0.054 0.000 1.127 151 R CA 1.424 57.486 56.100 -0.062 0.000 0.968 151 R CB -0.243 30.035 30.300 -0.036 0.000 0.861 151 R HN 0.271 nan 8.270 nan 0.000 0.440 152 I N -0.750 119.781 120.570 -0.065 0.000 2.852 152 I HA 0.134 4.300 4.170 -0.006 0.000 0.264 152 I C 0.899 176.985 176.117 -0.051 0.000 1.179 152 I CA 0.641 61.917 61.300 -0.040 0.000 1.480 152 I CB -0.045 37.946 38.000 -0.015 0.000 1.111 152 I HN 0.274 nan 8.210 nan 0.000 0.441 153 G N 0.475 109.209 108.800 -0.111 0.000 2.785 153 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.686 153 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.686 153 G C -0.880 173.999 174.900 -0.036 0.000 1.155 153 G CA -1.000 44.038 45.100 -0.103 0.000 0.760 153 G HN -0.051 nan 8.290 nan 0.000 0.624 154 Y N 1.969 122.281 120.300 0.019 0.000 2.346 154 Y HA 0.516 5.062 4.550 -0.006 0.000 0.330 154 Y C -0.779 175.143 175.900 0.037 0.000 1.178 154 Y CA -1.464 56.650 58.100 0.024 0.000 1.331 154 Y CB 0.705 39.173 38.460 0.012 0.000 1.253 154 Y HN 0.565 nan 8.280 nan 0.000 0.529 155 P HA 0.479 nan 4.420 nan 0.000 0.285 155 P C -1.088 176.398 177.300 0.309 0.000 1.269 155 P CA -0.542 62.722 63.100 0.274 0.000 0.844 155 P CB 1.759 33.539 31.700 0.133 0.000 1.094 156 V N -0.870 119.229 119.914 0.308 0.000 3.113 156 V HA 0.697 4.813 4.120 -0.006 0.000 0.316 156 V C -0.386 175.801 176.094 0.155 0.000 1.125 156 V CA -1.127 61.314 62.300 0.235 0.000 1.026 156 V CB 1.952 33.907 31.823 0.221 0.000 1.080 156 V HN 0.556 nan 8.190 nan 0.000 0.444 157 I N 1.820 122.478 120.570 0.146 0.000 2.498 157 I HA 0.530 4.696 4.170 -0.006 0.000 0.290 157 I C -1.110 175.011 176.117 0.007 0.000 1.032 157 I CA -0.904 60.447 61.300 0.085 0.000 1.073 157 I CB 1.626 39.746 38.000 0.201 0.000 1.251 157 I HN 0.584 nan 8.210 nan 0.000 0.426 158 I N 7.251 127.792 120.570 -0.048 0.000 2.325 158 I HA 0.366 4.532 4.170 -0.006 0.000 0.291 158 I C -0.266 175.724 176.117 -0.213 0.000 1.019 158 I CA -0.358 60.872 61.300 -0.116 0.000 1.302 158 I CB 0.441 38.398 38.000 -0.072 0.000 1.401 158 I HN 0.515 nan 8.210 nan 0.000 0.485 159 K N 4.605 124.727 120.400 -0.463 0.000 2.397 159 K HA 0.698 5.014 4.320 -0.006 0.000 0.253 159 K C -0.477 175.773 176.600 -0.584 0.000 0.932 159 K CA -0.704 55.248 56.287 -0.559 0.000 0.795 159 K CB 2.778 34.828 32.500 -0.751 0.000 1.159 159 K HN 0.711 nan 8.250 nan 0.000 0.424 160 A N 1.321 123.994 122.820 -0.245 0.000 2.440 160 A HA 0.067 4.383 4.320 -0.006 0.000 0.251 160 A C 1.216 178.762 177.584 -0.063 0.000 1.089 160 A CA -0.023 51.948 52.037 -0.111 0.000 0.779 160 A CB 0.842 19.842 19.000 -0.001 0.000 1.022 160 A HN 0.786 nan 8.150 nan 0.000 0.492 161 S N 1.961 117.673 115.700 0.020 0.000 2.428 161 S HA -0.029 4.438 4.470 -0.006 0.000 0.230 161 S C 1.823 176.342 174.600 -0.136 0.000 1.014 161 S CA 1.626 59.885 58.200 0.098 0.000 0.957 161 S CB -0.377 62.894 63.200 0.118 0.000 0.784 161 S HN 1.041 nan 8.310 nan 0.000 0.499 162 G N 0.323 108.886 108.800 -0.395 0.000 2.448 162 G HA2 0.187 4.143 3.960 -0.006 0.000 0.218 162 G HA3 0.187 4.143 3.960 -0.006 0.000 0.218 162 G C 0.991 175.121 174.900 -1.285 0.000 1.135 162 G CA 0.620 45.104 45.100 -1.027 0.000 0.784 162 G HN 0.595 nan 8.290 nan 0.000 0.543 163 G N -0.003 108.385 108.800 -0.687 0.000 3.078 163 G HA2 0.468 4.425 3.960 -0.006 0.000 0.163 163 G HA3 0.468 4.425 3.960 -0.006 0.000 0.163 163 G C 0.770 175.634 174.900 -0.059 0.000 1.894 163 G CA 0.605 45.581 45.100 -0.208 0.000 0.951 163 G HN 1.501 nan 8.290 nan 0.000 0.446 164 G N -3.231 105.575 108.800 0.010 0.000 2.719 164 G HA2 0.424 4.381 3.960 -0.006 0.000 0.686 164 G HA3 0.424 4.381 3.960 -0.006 0.000 0.686 164 G C 0.972 175.884 174.900 0.019 0.000 1.201 164 G CA 0.489 45.599 45.100 0.017 0.000 0.768 164 G HN 2.346 nan 8.290 nan 0.000 0.629 165 G N -0.647 108.149 108.800 -0.007 0.000 2.234 165 G HA2 0.406 4.363 3.960 -0.006 0.000 0.235 165 G HA3 0.406 4.363 3.960 -0.006 0.000 0.235 165 G C 1.670 176.537 174.900 -0.055 0.000 0.997 165 G CA 1.176 46.273 45.100 -0.006 0.000 0.623 165 G HN 3.170 nan 8.290 nan 0.000 0.514 166 G N -0.966 107.774 108.800 -0.100 0.000 2.227 166 G HA2 -0.061 3.896 3.960 -0.006 0.000 0.168 166 G HA3 -0.061 3.896 3.960 -0.006 0.000 0.168 166 G C 0.149 175.022 174.900 -0.044 0.000 1.006 166 G CA 0.405 45.357 45.100 -0.247 0.000 0.684 166 G HN 1.047 nan 8.290 nan 0.000 0.489 167 R N 0.833 121.354 120.500 0.035 0.000 2.248 167 R HA 0.502 4.838 4.340 -0.006 0.000 0.337 167 R C 0.896 177.252 176.300 0.095 0.000 1.085 167 R CA 0.145 56.301 56.100 0.095 0.000 0.934 167 R CB 0.729 31.122 30.300 0.155 0.000 1.034 167 R HN 1.344 nan 8.270 nan 0.000 0.465 168 G N 4.455 113.298 108.800 0.073 0.000 2.815 168 G HA2 -0.213 3.744 3.960 -0.006 0.000 0.234 168 G HA3 -0.213 3.744 3.960 -0.006 0.000 0.234 168 G C -0.239 174.669 174.900 0.013 0.000 0.971 168 G CA 0.048 45.182 45.100 0.057 0.000 1.124 168 G HN 0.668 nan 8.290 nan 0.000 0.435 169 M N 0.312 119.912 119.600 -0.000 0.000 2.790 169 M HA 0.813 5.290 4.480 -0.006 0.000 0.272 169 M C -0.698 175.587 176.300 -0.024 0.000 1.168 169 M CA -1.303 53.979 55.300 -0.030 0.000 0.829 169 M CB 1.934 34.506 32.600 -0.046 0.000 1.675 169 M HN 0.864 nan 8.290 nan 0.000 0.505 170 R N 0.363 120.836 120.500 -0.046 0.000 2.604 170 R HA 0.767 5.103 4.340 -0.006 0.000 0.270 170 R C -1.702 174.531 176.300 -0.110 0.000 1.052 170 R CA -1.063 54.997 56.100 -0.066 0.000 0.902 170 R CB 1.882 32.148 30.300 -0.057 0.000 1.233 170 R HN 0.489 nan 8.270 nan 0.000 0.455 171 V N 2.377 122.176 119.914 -0.193 0.000 2.555 171 V HA 0.210 4.326 4.120 -0.006 0.000 0.286 171 V C 0.076 176.030 176.094 -0.234 0.000 1.044 171 V CA -0.531 61.575 62.300 -0.324 0.000 1.026 171 V CB 1.401 32.843 31.823 -0.634 0.000 0.981 171 V HN 0.516 nan 8.190 nan 0.000 0.480 172 V N 6.578 126.376 119.914 -0.193 0.000 2.357 172 V HA 0.404 4.521 4.120 -0.006 0.000 0.284 172 V C 0.779 176.652 176.094 -0.369 0.000 1.018 172 V CA -0.469 61.705 62.300 -0.209 0.000 0.841 172 V CB 1.232 32.999 31.823 -0.094 0.000 0.991 172 V HN 0.839 nan 8.190 nan 0.000 0.437 173 R N 2.889 123.134 120.500 -0.426 0.000 2.432 173 R HA 0.490 4.826 4.340 -0.006 0.000 0.260 173 R C 0.624 176.523 176.300 -0.668 0.000 0.935 173 R CA 0.155 55.973 56.100 -0.470 0.000 1.080 173 R CB 1.180 31.328 30.300 -0.253 0.000 1.155 173 R HN 0.819 nan 8.270 nan 0.000 0.531 174 G N -0.600 107.662 108.800 -0.895 0.000 2.547 174 G HA2 0.020 3.976 3.960 -0.006 0.000 0.291 174 G HA3 0.020 3.976 3.960 -0.006 0.000 0.291 174 G C -0.980 173.747 174.900 -0.287 0.000 1.471 174 G CA -0.632 44.110 45.100 -0.597 0.000 0.798 174 G HN -0.143 nan 8.290 nan 0.000 0.504 175 D N 0.120 120.573 120.400 0.089 0.000 2.219 175 D HA 0.041 4.677 4.640 -0.006 0.000 0.205 175 D C 2.569 178.901 176.300 0.053 0.000 0.970 175 D CA 1.717 55.817 54.000 0.167 0.000 0.851 175 D CB 0.164 41.067 40.800 0.172 0.000 0.943 175 D HN 0.534 nan 8.370 nan 0.000 0.488 176 A N 0.454 123.275 122.820 0.003 0.000 1.930 176 A HA -0.157 4.159 4.320 -0.006 0.000 0.217 176 A C 1.835 179.405 177.584 -0.024 0.000 1.175 176 A CA 1.354 53.384 52.037 -0.011 0.000 0.627 176 A CB -0.246 18.741 19.000 -0.023 0.000 0.815 176 A HN 0.117 nan 8.150 nan 0.000 0.443 177 E N -0.856 119.311 120.200 -0.054 0.000 2.452 177 E HA 0.131 4.477 4.350 -0.006 0.000 0.197 177 E C 1.579 178.155 176.600 -0.041 0.000 1.022 177 E CA 0.059 56.424 56.400 -0.058 0.000 0.890 177 E CB -0.134 29.510 29.700 -0.093 0.000 0.918 177 E HN 0.463 nan 8.360 nan 0.000 0.496 178 L N 1.201 122.413 121.223 -0.018 0.000 1.990 178 L HA -0.241 4.096 4.340 -0.006 0.000 0.213 178 L C 2.115 178.995 176.870 0.017 0.000 1.072 178 L CA 2.172 57.025 54.840 0.022 0.000 0.755 178 L CB -0.783 41.332 42.059 0.095 0.000 0.889 178 L HN 0.157 nan 8.230 nan 0.000 0.432 179 A N -1.139 121.692 122.820 0.017 0.000 1.849 179 A HA -0.354 3.962 4.320 -0.006 0.000 0.217 179 A C 2.336 179.923 177.584 0.005 0.000 1.202 179 A CA 2.267 54.312 52.037 0.013 0.000 0.629 179 A CB -1.043 17.964 19.000 0.012 0.000 0.834 179 A HN 0.663 nan 8.150 nan 0.000 0.447 180 Q N -0.596 119.203 119.800 -0.003 0.000 2.181 180 Q HA -0.144 4.192 4.340 -0.006 0.000 0.205 180 Q C 2.300 178.294 176.000 -0.010 0.000 0.980 180 Q CA 1.688 57.486 55.803 -0.007 0.000 0.862 180 Q CB -0.114 28.617 28.738 -0.012 0.000 0.905 180 Q HN 0.680 nan 8.270 nan 0.000 0.429 181 S N 0.273 115.964 115.700 -0.015 0.000 2.387 181 S HA -0.057 4.409 4.470 -0.006 0.000 0.226 181 S C 1.823 176.414 174.600 -0.015 0.000 1.026 181 S CA 0.716 58.904 58.200 -0.022 0.000 0.972 181 S CB -0.057 63.123 63.200 -0.034 0.000 0.814 181 S HN 0.347 nan 8.310 nan 0.000 0.477 182 I N 0.997 121.563 120.570 -0.006 0.000 2.252 182 I HA -0.137 4.029 4.170 -0.006 0.000 0.245 182 I C 2.672 178.789 176.117 0.001 0.000 1.102 182 I CA 0.998 62.297 61.300 -0.002 0.000 1.385 182 I CB -0.394 37.612 38.000 0.009 0.000 1.064 182 I HN 0.296 nan 8.210 nan 0.000 0.414 183 S N 0.869 116.571 115.700 0.003 0.000 2.370 183 S HA -0.214 4.252 4.470 -0.006 0.000 0.226 183 S C 2.140 176.743 174.600 0.005 0.000 1.033 183 S CA 1.565 59.769 58.200 0.006 0.000 1.011 183 S CB -0.163 63.040 63.200 0.005 0.000 0.852 183 S HN 0.281 nan 8.310 nan 0.000 0.457 184 M N 0.462 120.062 119.600 0.000 0.000 2.156 184 M HA -0.056 4.420 4.480 -0.006 0.000 0.264 184 M C 2.338 178.641 176.300 0.004 0.000 1.067 184 M CA 1.670 56.971 55.300 0.001 0.000 1.131 184 M CB -0.659 31.938 32.600 -0.005 0.000 1.368 184 M HN 0.329 nan 8.290 nan 0.000 0.416 185 T N -0.151 114.402 114.554 -0.001 0.000 2.708 185 T HA -0.178 4.168 4.350 -0.006 0.000 0.266 185 T C 1.795 176.504 174.700 0.016 0.000 1.037 185 T CA 1.356 63.456 62.100 0.000 0.000 1.146 185 T CB -0.352 68.502 68.868 -0.022 0.000 0.865 185 T HN 0.361 nan 8.240 nan 0.000 0.435 186 R N 0.917 121.425 120.500 0.014 0.000 2.083 186 R HA -0.104 4.233 4.340 -0.006 0.000 0.237 186 R C 2.620 178.940 176.300 0.033 0.000 1.137 186 R CA 1.617 57.733 56.100 0.026 0.000 0.951 186 R CB -0.508 29.805 30.300 0.021 0.000 0.851 186 R HN 0.396 nan 8.270 nan 0.000 0.434 187 A N 0.545 123.380 122.820 0.025 0.000 1.969 187 A HA -0.152 4.165 4.320 -0.006 0.000 0.218 187 A C 1.735 179.335 177.584 0.027 0.000 1.169 187 A CA 1.512 53.563 52.037 0.024 0.000 0.635 187 A CB -0.234 18.775 19.000 0.016 0.000 0.810 187 A HN 0.504 nan 8.150 nan 0.000 0.445 188 E N -0.683 119.534 120.200 0.029 0.000 2.385 188 E HA 0.170 4.516 4.350 -0.006 0.000 0.194 188 E C 1.979 178.610 176.600 0.051 0.000 1.013 188 E CA 0.480 56.897 56.400 0.030 0.000 0.866 188 E CB -0.047 29.668 29.700 0.024 0.000 0.832 188 E HN 0.598 nan 8.360 nan 0.000 0.500 189 A N 1.327 124.193 122.820 0.078 0.000 2.067 189 A HA -0.082 4.234 4.320 -0.006 0.000 0.217 189 A C 1.952 179.615 177.584 0.131 0.000 1.156 189 A CA 0.676 52.799 52.037 0.144 0.000 0.683 189 A CB -0.111 18.977 19.000 0.146 0.000 0.808 189 A HN -0.022 nan 8.150 nan 0.000 0.455 190 K N -0.259 120.189 120.400 0.079 0.000 2.209 190 K HA -0.090 4.226 4.320 -0.006 0.000 0.204 190 K C 1.908 178.537 176.600 0.049 0.000 1.048 190 K CA 1.134 57.459 56.287 0.064 0.000 0.940 190 K CB -0.154 32.372 32.500 0.044 0.000 0.729 190 K HN 0.447 nan 8.250 nan 0.000 0.451 191 A N 0.063 122.900 122.820 0.028 0.000 1.997 191 A HA 0.169 4.486 4.320 -0.006 0.000 0.212 191 A C 2.046 179.602 177.584 -0.046 0.000 1.178 191 A CA 0.925 52.961 52.037 -0.003 0.000 0.698 191 A CB -0.085 18.909 19.000 -0.010 0.000 0.842 191 A HN 0.315 nan 8.150 nan 0.000 0.458 192 A N -2.038 120.743 122.820 -0.065 0.000 2.067 192 A HA 0.334 4.650 4.320 -0.006 0.000 0.217 192 A C 1.261 178.507 177.584 -0.562 0.000 1.156 192 A CA 1.091 52.961 52.037 -0.279 0.000 0.683 192 A CB -0.337 18.530 19.000 -0.222 0.000 0.808 192 A HN 0.496 nan 8.150 nan 0.000 0.455 193 F N -2.561 117.405 119.950 0.027 0.000 2.974 193 F HA 0.186 4.709 4.527 -0.006 0.000 0.357 193 F C 1.291 177.108 175.800 0.029 0.000 1.114 193 F CA 0.495 58.513 58.000 0.031 0.000 1.099 193 F CB 0.601 39.622 39.000 0.035 0.000 1.205 193 F HN 0.070 nan 8.300 nan 0.000 0.535 194 S N 0.356 116.145 115.700 0.149 0.000 3.011 194 S HA -0.257 4.209 4.470 -0.006 0.000 0.278 194 S C 0.198 174.867 174.600 0.114 0.000 1.300 194 S CA 1.199 59.462 58.200 0.106 0.000 1.248 194 S CB -1.341 61.911 63.200 0.085 0.000 1.517 194 S HN 0.486 nan 8.310 nan 0.000 0.685 195 N N 1.527 120.324 118.700 0.161 0.000 2.443 195 N HA 0.422 5.158 4.740 -0.006 0.000 0.295 195 N C 0.056 175.630 175.510 0.107 0.000 1.076 195 N CA 0.062 53.183 53.050 0.119 0.000 0.919 195 N CB 1.674 40.224 38.487 0.105 0.000 1.176 195 N HN 0.371 nan 8.380 nan 0.000 0.487 196 D N 1.103 121.546 120.400 0.072 0.000 2.398 196 D HA 0.098 4.734 4.640 -0.006 0.000 0.210 196 D C 0.682 177.012 176.300 0.050 0.000 1.094 196 D CA -0.036 54.000 54.000 0.060 0.000 0.839 196 D CB 0.086 40.915 40.800 0.047 0.000 0.963 196 D HN 0.344 nan 8.370 nan 0.000 0.506 197 M N 2.259 121.889 119.600 0.050 0.000 2.238 197 M HA 0.242 4.718 4.480 -0.006 0.000 0.350 197 M C -0.844 175.489 176.300 0.056 0.000 1.321 197 M CA -0.227 55.106 55.300 0.054 0.000 1.097 197 M CB 0.671 33.305 32.600 0.057 0.000 1.713 197 M HN 0.046 nan 8.290 nan 0.000 0.455 198 V N 3.666 123.616 119.914 0.059 0.000 2.925 198 V HA 0.752 4.868 4.120 -0.006 0.000 0.311 198 V C -1.422 174.724 176.094 0.087 0.000 1.104 198 V CA -0.904 61.404 62.300 0.012 0.000 0.954 198 V CB 1.429 33.234 31.823 -0.031 0.000 1.022 198 V HN 0.905 nan 8.190 nan 0.000 0.427 199 Y N 1.501 121.812 120.300 0.018 0.000 2.605 199 Y HA 0.870 5.416 4.550 -0.006 0.000 0.343 199 Y C -0.493 175.426 175.900 0.032 0.000 1.036 199 Y CA -1.573 56.542 58.100 0.024 0.000 1.065 199 Y CB 2.227 40.702 38.460 0.024 0.000 1.288 199 Y HN 0.868 nan 8.280 nan 0.000 0.481 200 M N 1.795 121.540 119.600 0.242 0.000 2.472 200 M HA 0.530 5.006 4.480 -0.006 0.000 0.331 200 M C -1.564 174.881 176.300 0.241 0.000 1.170 200 M CA -0.129 55.263 55.300 0.155 0.000 1.009 200 M CB 1.932 34.595 32.600 0.105 0.000 1.672 200 M HN 0.993 nan 8.290 nan 0.000 0.453 201 E N 1.560 121.866 120.200 0.177 0.000 2.412 201 E HA 0.268 4.614 4.350 -0.006 0.000 0.279 201 E C -1.776 174.894 176.600 0.116 0.000 0.984 201 E CA -1.009 55.486 56.400 0.159 0.000 0.788 201 E CB 2.335 32.162 29.700 0.211 0.000 1.277 201 E HN 0.518 nan 8.360 nan 0.000 0.455 202 K N 1.213 121.652 120.400 0.065 0.000 2.489 202 K HA -0.022 4.294 4.320 -0.006 0.000 0.278 202 K C -1.250 175.401 176.600 0.085 0.000 1.000 202 K CA 0.255 56.573 56.287 0.052 0.000 1.012 202 K CB 0.187 32.661 32.500 -0.044 0.000 0.903 202 K HN 0.419 nan 8.250 nan 0.000 0.485 203 Y N 6.178 126.490 120.300 0.019 0.000 2.535 203 Y HA 0.237 4.783 4.550 -0.006 0.000 0.349 203 Y C -0.752 175.156 175.900 0.012 0.000 0.992 203 Y CA -0.618 57.496 58.100 0.023 0.000 1.248 203 Y CB 0.181 38.664 38.460 0.038 0.000 1.124 203 Y HN 0.441 nan 8.280 nan 0.000 0.520 204 L N 6.707 127.681 121.223 -0.416 0.000 2.433 204 L HA 0.106 4.442 4.340 -0.006 0.000 0.275 204 L C 1.236 177.862 176.870 -0.407 0.000 1.128 204 L CA -0.107 54.540 54.840 -0.321 0.000 0.875 204 L CB 0.652 42.561 42.059 -0.249 0.000 1.171 204 L HN 0.638 nan 8.230 nan 0.000 0.463 205 E N 2.248 122.351 120.200 -0.162 0.000 2.204 205 E HA -0.121 4.225 4.350 -0.006 0.000 0.194 205 E C 0.348 176.980 176.600 0.053 0.000 0.989 205 E CA 1.081 57.466 56.400 -0.024 0.000 0.824 205 E CB 0.121 29.852 29.700 0.051 0.000 0.756 205 E HN 0.650 nan 8.360 nan 0.000 0.477 206 N N 0.517 119.234 118.700 0.028 0.000 2.651 206 N HA 0.133 4.870 4.740 -0.006 0.000 0.277 206 N C -2.806 172.724 175.510 0.033 0.000 1.787 206 N CA -0.769 52.334 53.050 0.090 0.000 0.818 206 N CB 1.491 40.018 38.487 0.068 0.000 1.316 206 N HN -0.029 nan 8.380 nan 0.000 0.503 207 P HA 0.347 nan 4.420 nan 0.000 0.282 207 P C -0.753 176.574 177.300 0.046 0.000 1.259 207 P CA -0.340 62.759 63.100 -0.002 0.000 0.826 207 P CB 1.475 33.167 31.700 -0.013 0.000 1.064 208 R N -0.177 120.389 120.500 0.110 0.000 2.540 208 R HA 0.377 4.713 4.340 -0.006 0.000 0.287 208 R C -0.037 176.386 176.300 0.206 0.000 0.980 208 R CA -0.683 55.524 56.100 0.179 0.000 0.966 208 R CB 0.663 31.122 30.300 0.264 0.000 1.106 208 R HN 0.620 nan 8.270 nan 0.000 0.480 209 H N 1.678 120.811 119.070 0.105 0.000 2.782 209 H HA 0.308 4.860 4.556 -0.006 0.000 0.285 209 H C -1.116 174.292 175.328 0.133 0.000 1.093 209 H CA -0.375 55.741 56.048 0.113 0.000 1.410 209 H CB 0.530 30.334 29.762 0.070 0.000 1.439 209 H HN 0.117 nan 8.280 nan 0.000 0.469 210 V N 6.785 126.725 119.914 0.044 0.000 2.531 210 V HA 0.238 4.354 4.120 -0.006 0.000 0.301 210 V C -0.377 175.837 176.094 0.201 0.000 1.034 210 V CA -0.750 61.632 62.300 0.138 0.000 0.865 210 V CB 1.433 33.290 31.823 0.058 0.000 0.995 210 V HN 0.924 nan 8.190 nan 0.000 0.424 211 E N 5.496 125.830 120.200 0.222 0.000 2.299 211 E HA 0.690 5.037 4.350 -0.006 0.000 0.265 211 E C -1.658 175.105 176.600 0.272 0.000 0.911 211 E CA -0.980 55.584 56.400 0.274 0.000 0.789 211 E CB 2.750 32.576 29.700 0.210 0.000 1.246 211 E HN 0.365 nan 8.360 nan 0.000 0.427 212 I N 1.941 122.708 120.570 0.329 0.000 2.406 212 I HA 0.193 4.359 4.170 -0.006 0.000 0.290 212 I C -0.252 176.017 176.117 0.254 0.000 0.999 212 I CA -0.776 60.684 61.300 0.267 0.000 1.124 212 I CB 1.282 39.450 38.000 0.279 0.000 1.289 212 I HN 0.686 nan 8.210 nan 0.000 0.441 213 Q N 5.767 125.682 119.800 0.192 0.000 2.288 213 Q HA 0.548 4.885 4.340 -0.006 0.000 0.254 213 Q C -0.915 175.199 176.000 0.190 0.000 0.932 213 Q CA -0.230 55.671 55.803 0.163 0.000 0.902 213 Q CB 1.378 30.193 28.738 0.129 0.000 1.203 213 Q HN 0.550 nan 8.270 nan 0.000 0.415 214 V N 1.862 121.878 119.914 0.169 0.000 3.040 214 V HA 0.748 4.865 4.120 -0.006 0.000 0.312 214 V C -1.259 174.919 176.094 0.140 0.000 1.115 214 V CA -1.010 61.397 62.300 0.179 0.000 0.998 214 V CB 2.025 34.000 31.823 0.254 0.000 1.042 214 V HN 0.757 nan 8.190 nan 0.000 0.433 215 L N 2.793 124.098 121.223 0.136 0.000 2.385 215 L HA 0.952 5.288 4.340 -0.006 0.000 0.273 215 L C -0.170 176.793 176.870 0.155 0.000 0.990 215 L CA -0.672 54.249 54.840 0.135 0.000 0.821 215 L CB 2.072 44.177 42.059 0.077 0.000 1.279 215 L HN 1.087 nan 8.230 nan 0.000 0.412 216 A N 1.859 124.801 122.820 0.203 0.000 2.381 216 A HA 0.633 4.949 4.320 -0.006 0.000 0.299 216 A C -0.985 176.662 177.584 0.104 0.000 1.049 216 A CA -0.762 51.387 52.037 0.186 0.000 0.715 216 A CB 1.219 20.414 19.000 0.325 0.000 1.222 216 A HN 0.714 nan 8.150 nan 0.000 0.428 217 D N 1.718 122.153 120.400 0.059 0.000 2.376 217 D HA 0.313 4.949 4.640 -0.006 0.000 0.268 217 D C 1.338 177.642 176.300 0.007 0.000 1.252 217 D CA 0.262 54.274 54.000 0.020 0.000 1.041 217 D CB -0.081 40.727 40.800 0.013 0.000 1.109 217 D HN 0.434 nan 8.370 nan 0.000 0.552 218 G N -1.490 107.305 108.800 -0.009 0.000 2.421 218 G HA2 -0.193 3.763 3.960 -0.006 0.000 0.217 218 G HA3 -0.193 3.763 3.960 -0.006 0.000 0.217 218 G C 1.013 175.914 174.900 0.002 0.000 1.143 218 G CA 0.319 45.411 45.100 -0.014 0.000 0.784 218 G HN 0.534 nan 8.290 nan 0.000 0.541 219 Q N -0.153 119.651 119.800 0.008 0.000 2.201 219 Q HA 0.403 4.739 4.340 -0.006 0.000 0.217 219 Q C 1.347 177.355 176.000 0.014 0.000 0.860 219 Q CA 0.228 56.036 55.803 0.007 0.000 0.984 219 Q CB 0.825 29.565 28.738 0.003 0.000 1.095 219 Q HN 0.438 nan 8.270 nan 0.000 0.477 220 G N 1.043 109.857 108.800 0.024 0.000 2.307 220 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.210 220 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.210 220 G C 0.010 174.931 174.900 0.035 0.000 1.005 220 G CA -0.666 44.450 45.100 0.028 0.000 0.634 220 G HN 0.315 nan 8.290 nan 0.000 0.496 221 N N 1.675 120.395 118.700 0.033 0.000 2.514 221 N HA 0.610 5.346 4.740 -0.006 0.000 0.277 221 N C -0.056 175.488 175.510 0.057 0.000 1.126 221 N CA 0.839 53.910 53.050 0.035 0.000 0.978 221 N CB 1.738 40.237 38.487 0.020 0.000 1.106 221 N HN 0.954 nan 8.380 nan 0.000 0.461 222 A N 1.933 124.790 122.820 0.061 0.000 2.455 222 A HA 0.722 5.038 4.320 -0.006 0.000 0.300 222 A C -0.470 177.158 177.584 0.073 0.000 1.040 222 A CA -0.796 51.294 52.037 0.089 0.000 0.697 222 A CB 1.005 20.077 19.000 0.121 0.000 1.265 222 A HN 0.700 nan 8.150 nan 0.000 0.407 223 I N -0.636 119.974 120.570 0.067 0.000 2.689 223 I HA 0.805 4.972 4.170 -0.006 0.000 0.299 223 I C -0.795 175.361 176.117 0.065 0.000 1.059 223 I CA -1.141 60.160 61.300 0.002 0.000 1.055 223 I CB 1.895 39.837 38.000 -0.096 0.000 1.243 223 I HN 0.702 nan 8.210 nan 0.000 0.425 224 Y N 3.531 123.829 120.300 -0.004 0.000 2.352 224 Y HA 0.802 5.348 4.550 -0.006 0.000 0.326 224 Y C -0.985 174.913 175.900 -0.003 0.000 1.166 224 Y CA -1.724 56.378 58.100 0.003 0.000 1.182 224 Y CB 1.060 39.500 38.460 -0.033 0.000 1.216 224 Y HN 0.466 nan 8.280 nan 0.000 0.474 225 L N 4.277 125.561 121.223 0.102 0.000 2.679 225 L HA 0.678 5.014 4.340 -0.006 0.000 0.238 225 L C 0.537 177.464 176.870 0.094 0.000 1.330 225 L CA 0.159 55.017 54.840 0.031 0.000 0.935 225 L CB -0.043 42.030 42.059 0.025 0.000 1.243 225 L HN 1.154 nan 8.230 nan 0.000 0.484 226 A N 0.677 123.588 122.820 0.152 0.000 6.069 226 A HA -0.098 4.218 4.320 -0.006 0.000 0.278 226 A C 0.369 178.015 177.584 0.104 0.000 2.017 226 A CA 1.260 53.374 52.037 0.129 0.000 0.717 226 A CB -0.612 18.432 19.000 0.073 0.000 1.159 226 A HN 0.668 nan 8.150 nan 0.000 0.378 227 E N 0.457 120.697 120.200 0.067 0.000 2.359 227 E HA 0.786 5.133 4.350 -0.006 0.000 0.266 227 E C -0.629 176.011 176.600 0.067 0.000 0.920 227 E CA -0.874 55.571 56.400 0.074 0.000 0.788 227 E CB 1.308 31.040 29.700 0.054 0.000 1.279 227 E HN 0.773 nan 8.360 nan 0.000 0.438 228 R N 0.467 121.026 120.500 0.099 0.000 2.740 228 R HA 0.401 4.737 4.340 -0.006 0.000 0.282 228 R C -0.884 175.498 176.300 0.137 0.000 0.969 228 R CA -0.906 55.250 56.100 0.093 0.000 0.918 228 R CB 1.417 31.776 30.300 0.100 0.000 1.175 228 R HN 0.551 nan 8.270 nan 0.000 0.464 229 D N 1.357 121.832 120.400 0.125 0.000 2.308 229 D HA 0.211 4.848 4.640 -0.006 0.000 0.242 229 D C -0.553 175.853 176.300 0.176 0.000 1.059 229 D CA -0.512 53.587 54.000 0.165 0.000 0.830 229 D CB 1.454 42.326 40.800 0.120 0.000 1.161 229 D HN 0.558 nan 8.370 nan 0.000 0.494 230 C N 3.019 122.453 119.300 0.223 0.000 2.778 230 C HA 0.220 4.677 4.460 -0.006 0.000 0.252 230 C C 1.823 176.807 174.990 -0.010 0.000 1.693 230 C CA -0.460 58.582 59.018 0.039 0.000 1.724 230 C CB -1.206 26.439 27.740 -0.159 0.000 3.153 230 C HN 0.574 nan 8.230 nan 0.000 0.493 231 S N 1.012 116.776 115.700 0.107 0.000 2.447 231 S HA -0.066 4.401 4.470 -0.006 0.000 0.233 231 S C 0.876 175.512 174.600 0.060 0.000 1.006 231 S CA 0.912 59.173 58.200 0.101 0.000 0.957 231 S CB -0.194 63.089 63.200 0.139 0.000 0.773 231 S HN 0.619 nan 8.310 nan 0.000 0.507 232 M N 3.443 123.076 119.600 0.054 0.000 2.341 232 M HA 0.171 4.647 4.480 -0.006 0.000 0.336 232 M C -0.294 175.987 176.300 -0.032 0.000 1.489 232 M CA 0.099 55.418 55.300 0.032 0.000 1.278 232 M CB -0.564 32.042 32.600 0.011 0.000 1.657 232 M HN 0.232 nan 8.290 nan 0.000 0.455 233 Q N 3.106 122.880 119.800 -0.044 0.000 2.462 233 Q HA 0.642 4.978 4.340 -0.006 0.000 0.285 233 Q C -1.060 174.861 176.000 -0.133 0.000 1.035 233 Q CA -1.162 54.586 55.803 -0.091 0.000 0.799 233 Q CB 2.334 31.022 28.738 -0.084 0.000 1.452 233 Q HN 0.564 nan 8.270 nan 0.000 0.404 234 R N 1.025 121.412 120.500 -0.189 0.000 2.483 234 R HA 0.296 4.632 4.340 -0.006 0.000 0.303 234 R C -0.778 175.364 176.300 -0.264 0.000 0.987 234 R CA -0.462 55.479 56.100 -0.265 0.000 0.881 234 R CB 0.781 30.829 30.300 -0.420 0.000 1.177 234 R HN 0.698 nan 8.270 nan 0.000 0.451 235 R N 4.420 124.723 120.500 -0.328 0.000 3.267 235 R HA -0.176 4.160 4.340 -0.006 0.000 0.254 235 R C -0.457 175.615 176.300 -0.379 0.000 0.993 235 R CA 1.134 56.975 56.100 -0.432 0.000 0.670 235 R CB -2.161 28.004 30.300 -0.225 0.000 1.125 235 R HN 1.034 nan 8.270 nan 0.000 0.434 236 H N -3.651 115.391 119.070 -0.046 0.000 3.010 236 H HA -0.209 4.343 4.556 -0.006 0.000 0.272 236 H C 0.140 175.423 175.328 -0.075 0.000 1.151 236 H CA 1.580 57.599 56.048 -0.048 0.000 1.159 236 H CB -1.012 28.741 29.762 -0.014 0.000 1.295 236 H HN 0.483 nan 8.280 nan 0.000 0.344 237 Q N 1.470 121.241 119.800 -0.048 0.000 2.340 237 Q HA 0.341 4.677 4.340 -0.006 0.000 0.259 237 Q C -0.170 175.769 176.000 -0.101 0.000 0.964 237 Q CA -0.476 55.285 55.803 -0.071 0.000 0.900 237 Q CB 0.935 29.626 28.738 -0.077 0.000 1.228 237 Q HN 0.220 nan 8.270 nan 0.000 0.449 238 K N 1.483 121.814 120.400 -0.115 0.000 2.485 238 K HA 0.058 4.374 4.320 -0.006 0.000 0.277 238 K C 0.045 176.586 176.600 -0.098 0.000 0.990 238 K CA -0.048 56.164 56.287 -0.125 0.000 0.994 238 K CB 0.823 33.230 32.500 -0.155 0.000 0.906 238 K HN 0.397 nan 8.250 nan 0.000 0.488 239 V N 1.505 121.369 119.914 -0.084 0.000 3.137 239 V HA 0.049 4.165 4.120 -0.006 0.000 0.236 239 V C 0.010 176.070 176.094 -0.056 0.000 1.260 239 V CA 0.038 62.297 62.300 -0.069 0.000 1.244 239 V CB 1.120 32.896 31.823 -0.078 0.000 1.016 239 V HN 0.455 nan 8.190 nan 0.000 0.477 240 V N 1.143 121.023 119.914 -0.057 0.000 2.656 240 V HA 0.642 4.758 4.120 -0.006 0.000 0.307 240 V C -1.279 174.820 176.094 0.007 0.000 1.051 240 V CA -0.461 61.815 62.300 -0.040 0.000 0.893 240 V CB 2.119 33.871 31.823 -0.118 0.000 0.999 240 V HN 0.519 nan 8.190 nan 0.000 0.426 241 E N 2.576 122.799 120.200 0.037 0.000 2.314 241 E HA 0.664 5.010 4.350 -0.006 0.000 0.272 241 E C -1.195 175.461 176.600 0.094 0.000 0.884 241 E CA -0.808 55.627 56.400 0.059 0.000 0.753 241 E CB 2.512 32.224 29.700 0.020 0.000 1.213 241 E HN 0.846 nan 8.360 nan 0.000 0.432 242 E N 0.703 120.967 120.200 0.107 0.000 2.367 242 E HA 0.859 5.205 4.350 -0.006 0.000 0.273 242 E C -1.463 175.105 176.600 -0.053 0.000 0.903 242 E CA -1.500 54.943 56.400 0.072 0.000 0.764 242 E CB 2.060 31.912 29.700 0.253 0.000 1.252 242 E HN 0.426 nan 8.360 nan 0.000 0.446 243 A N 2.678 125.341 122.820 -0.260 0.000 2.427 243 A HA 0.656 4.972 4.320 -0.006 0.000 0.298 243 A C -2.725 174.548 177.584 -0.517 0.000 1.036 243 A CA -1.574 50.314 52.037 -0.249 0.000 0.701 243 A CB 1.531 20.472 19.000 -0.097 0.000 1.250 243 A HN 0.556 nan 8.150 nan 0.000 0.412 244 P HA 0.414 nan 4.420 nan 0.000 0.289 244 P C -0.058 177.228 177.300 -0.024 0.000 1.299 244 P CA -0.192 62.861 63.100 -0.080 0.000 0.766 244 P CB 0.699 32.399 31.700 0.000 0.000 1.226 245 A N 0.763 123.589 122.820 0.011 0.000 2.354 245 A HA 0.400 4.716 4.320 -0.006 0.000 0.281 245 A C -2.015 175.584 177.584 0.025 0.000 1.174 245 A CA -1.568 50.480 52.037 0.019 0.000 0.828 245 A CB -1.110 17.863 19.000 -0.046 0.000 1.099 245 A HN 0.351 nan 8.150 nan 0.000 0.516 246 P HA 0.161 nan 4.420 nan 0.000 0.260 246 P C 0.927 178.214 177.300 -0.023 0.000 1.207 246 P CA 1.585 64.688 63.100 0.003 0.000 0.780 246 P CB 0.481 32.148 31.700 -0.055 0.000 0.789 247 G N 3.626 112.412 108.800 -0.023 0.000 2.380 247 G HA2 -0.172 3.784 3.960 -0.006 0.000 0.197 247 G HA3 -0.172 3.784 3.960 -0.006 0.000 0.197 247 G C 0.012 174.911 174.900 -0.001 0.000 1.001 247 G CA -0.556 44.541 45.100 -0.004 0.000 0.668 247 G HN 0.434 nan 8.290 nan 0.000 0.483 248 I N 3.991 124.538 120.570 -0.040 0.000 2.436 248 I HA 0.265 4.431 4.170 -0.006 0.000 0.289 248 I C 1.451 177.573 176.117 0.008 0.000 1.083 248 I CA 0.236 61.517 61.300 -0.032 0.000 1.372 248 I CB -0.176 37.789 38.000 -0.059 0.000 1.408 248 I HN 0.372 nan 8.210 nan 0.000 0.516 249 T N 5.188 119.758 114.554 0.026 0.000 2.898 249 T HA 0.196 4.543 4.350 -0.006 0.000 0.301 249 T C -1.620 173.096 174.700 0.027 0.000 1.049 249 T CA -1.383 60.732 62.100 0.025 0.000 1.095 249 T CB 0.657 69.541 68.868 0.027 0.000 0.976 249 T HN 0.338 nan 8.240 nan 0.000 0.539 250 P HA -0.115 nan 4.420 nan 0.000 0.218 250 P C 1.003 178.326 177.300 0.039 0.000 1.146 250 P CA 1.092 64.216 63.100 0.041 0.000 0.820 250 P CB 0.099 31.825 31.700 0.042 0.000 0.778 251 E N -0.948 119.269 120.200 0.028 0.000 2.042 251 E HA -0.026 4.321 4.350 -0.006 0.000 0.189 251 E C 2.029 178.643 176.600 0.024 0.000 0.974 251 E CA 0.607 57.021 56.400 0.023 0.000 0.806 251 E CB -1.161 28.544 29.700 0.008 0.000 0.769 251 E HN 0.129 nan 8.360 nan 0.000 0.451 252 L N 0.858 122.097 121.223 0.027 0.000 2.043 252 L HA -0.227 4.109 4.340 -0.006 0.000 0.212 252 L C 2.669 179.523 176.870 -0.026 0.000 1.075 252 L CA 1.411 56.283 54.840 0.053 0.000 0.752 252 L CB -0.198 41.933 42.059 0.119 0.000 0.891 252 L HN 0.089 nan 8.230 nan 0.000 0.432 253 R N -0.201 120.273 120.500 -0.043 0.000 2.096 253 R HA -0.217 4.119 4.340 -0.006 0.000 0.235 253 R C 2.396 178.589 176.300 -0.178 0.000 1.127 253 R CA 1.610 57.646 56.100 -0.108 0.000 0.968 253 R CB -0.118 30.180 30.300 -0.004 0.000 0.861 253 R HN 0.225 nan 8.270 nan 0.000 0.440 254 R N -0.923 119.532 120.500 -0.075 0.000 2.093 254 R HA -0.142 4.195 4.340 -0.006 0.000 0.224 254 R C 2.125 178.300 176.300 -0.209 0.000 1.101 254 R CA 1.451 57.504 56.100 -0.078 0.000 0.979 254 R CB -0.330 30.000 30.300 0.049 0.000 0.877 254 R HN 0.339 nan 8.270 nan 0.000 0.441 255 Y N 0.272 120.417 120.300 -0.258 0.000 2.133 255 Y HA -0.200 4.346 4.550 -0.006 0.000 0.287 255 Y C 1.919 177.574 175.900 -0.408 0.000 1.134 255 Y CA 1.721 59.659 58.100 -0.271 0.000 1.133 255 Y CB -0.192 38.151 38.460 -0.195 0.000 0.987 255 Y HN 0.052 nan 8.280 nan 0.000 0.502 256 I N 0.788 120.952 120.570 -0.677 0.000 2.439 256 I HA -0.007 4.160 4.170 -0.006 0.000 0.251 256 I C 2.349 177.945 176.117 -0.867 0.000 1.139 256 I CA 1.614 62.332 61.300 -0.969 0.000 1.438 256 I CB -0.746 36.462 38.000 -1.321 0.000 1.085 256 I HN 0.361 nan 8.210 nan 0.000 0.427 257 G N -0.514 107.740 108.800 -0.910 0.000 2.394 257 G HA2 -0.190 3.766 3.960 -0.006 0.000 0.215 257 G HA3 -0.190 3.766 3.960 -0.006 0.000 0.215 257 G C 1.563 175.719 174.900 -1.241 0.000 1.165 257 G CA 0.523 44.864 45.100 -1.265 0.000 0.784 257 G HN 0.436 nan 8.290 nan 0.000 0.535 258 E N -0.012 119.578 120.200 -1.017 0.000 2.150 258 E HA -0.056 4.290 4.350 -0.006 0.000 0.193 258 E C 2.731 179.116 176.600 -0.359 0.000 0.985 258 E CA 0.363 56.494 56.400 -0.448 0.000 0.814 258 E CB 0.001 29.557 29.700 -0.240 0.000 0.752 258 E HN 0.316 nan 8.360 nan 0.000 0.466 259 R N 0.012 120.215 120.500 -0.494 0.000 2.062 259 R HA -0.091 4.245 4.340 -0.006 0.000 0.231 259 R C 2.545 178.582 176.300 -0.439 0.000 1.136 259 R CA 1.381 57.215 56.100 -0.442 0.000 0.948 259 R CB -0.488 29.485 30.300 -0.545 0.000 0.845 259 R HN 0.212 nan 8.270 nan 0.000 0.430 260 C N 0.189 119.155 119.300 -0.557 0.000 2.376 260 C HA -0.221 4.235 4.460 -0.006 0.000 0.275 260 C C 2.898 177.638 174.990 -0.418 0.000 1.200 260 C CA 1.136 59.690 59.018 -0.773 0.000 1.756 260 C CB -1.075 26.270 27.740 -0.659 0.000 2.050 260 C HN 0.651 nan 8.230 nan 0.000 0.460 261 A N -0.591 122.122 122.820 -0.178 0.000 1.969 261 A HA -0.177 4.140 4.320 -0.006 0.000 0.218 261 A C 2.264 179.836 177.584 -0.020 0.000 1.169 261 A CA 1.713 53.757 52.037 0.011 0.000 0.635 261 A CB -0.470 18.621 19.000 0.153 0.000 0.810 261 A HN 0.597 nan 8.150 nan 0.000 0.445 262 K N -0.072 120.269 120.400 -0.098 0.000 2.116 262 K HA 0.069 4.386 4.320 -0.006 0.000 0.203 262 K C 2.071 178.625 176.600 -0.077 0.000 1.052 262 K CA 1.113 57.352 56.287 -0.079 0.000 0.952 262 K CB -0.337 32.096 32.500 -0.111 0.000 0.729 262 K HN 0.357 nan 8.250 nan 0.000 0.446 263 A N 0.542 123.277 122.820 -0.142 0.000 2.015 263 A HA -0.145 4.171 4.320 -0.006 0.000 0.219 263 A C 2.463 180.071 177.584 0.040 0.000 1.163 263 A CA 1.405 53.379 52.037 -0.105 0.000 0.646 263 A CB -0.788 18.064 19.000 -0.247 0.000 0.806 263 A HN 0.453 nan 8.150 nan 0.000 0.448 264 C N -1.609 117.743 119.300 0.087 0.000 2.450 264 C HA -0.012 4.444 4.460 -0.006 0.000 0.279 264 C C 2.684 177.760 174.990 0.144 0.000 1.335 264 C CA 0.849 59.972 59.018 0.176 0.000 1.749 264 C CB -1.118 26.738 27.740 0.194 0.000 1.963 264 C HN 0.468 nan 8.230 nan 0.000 0.501 265 V N 1.284 121.245 119.914 0.077 0.000 2.307 265 V HA -0.188 3.929 4.120 -0.006 0.000 0.245 265 V C 2.139 178.260 176.094 0.046 0.000 1.045 265 V CA 2.250 64.583 62.300 0.055 0.000 1.024 265 V CB -0.634 31.204 31.823 0.025 0.000 0.651 265 V HN 0.458 nan 8.190 nan 0.000 0.449 266 D N 0.527 120.943 120.400 0.028 0.000 2.078 266 D HA -0.142 4.494 4.640 -0.006 0.000 0.193 266 D C 1.870 178.191 176.300 0.035 0.000 0.990 266 D CA 2.038 56.047 54.000 0.016 0.000 0.827 266 D CB -0.397 40.396 40.800 -0.011 0.000 0.975 266 D HN 0.633 nan 8.370 nan 0.000 0.451 267 I N -2.371 118.235 120.570 0.061 0.000 3.444 267 I HA 0.232 4.398 4.170 -0.006 0.000 0.287 267 I C 0.903 177.079 176.117 0.099 0.000 1.302 267 I CA 0.470 61.818 61.300 0.079 0.000 1.368 267 I CB -0.618 37.444 38.000 0.105 0.000 1.048 267 I HN -0.016 nan 8.210 nan 0.000 0.487 268 G N 1.644 110.503 108.800 0.099 0.000 2.367 268 G HA2 -0.346 3.610 3.960 -0.006 0.000 0.295 268 G HA3 -0.346 3.610 3.960 -0.006 0.000 0.295 268 G C -0.158 174.813 174.900 0.119 0.000 1.019 268 G CA 0.240 45.392 45.100 0.088 0.000 1.224 268 G HN 0.681 nan 8.290 nan 0.000 0.510 269 Y N 0.587 120.912 120.300 0.042 0.000 2.299 269 Y HA 0.614 5.160 4.550 -0.006 0.000 0.335 269 Y C 0.893 176.814 175.900 0.034 0.000 1.287 269 Y CA -0.265 57.861 58.100 0.043 0.000 1.424 269 Y CB 0.771 39.272 38.460 0.068 0.000 1.326 269 Y HN 0.516 nan 8.280 nan 0.000 0.567 270 R N 2.837 122.897 120.500 -0.733 0.000 2.522 270 R HA 0.510 4.846 4.340 -0.006 0.000 0.283 270 R C -0.577 175.405 176.300 -0.529 0.000 1.074 270 R CA 0.279 56.126 56.100 -0.421 0.000 0.925 270 R CB 1.201 31.360 30.300 -0.235 0.000 1.205 270 R HN 1.055 nan 8.270 nan 0.000 0.436 271 G N 1.916 110.608 108.800 -0.180 0.000 2.512 271 G HA2 0.051 4.008 3.960 -0.006 0.000 0.210 271 G HA3 0.051 4.008 3.960 -0.006 0.000 0.210 271 G C -1.049 173.933 174.900 0.137 0.000 1.295 271 G CA -0.380 44.675 45.100 -0.075 0.000 0.934 271 G HN 0.872 nan 8.290 nan 0.000 0.554 272 A N -0.560 122.337 122.820 0.127 0.000 2.293 272 A HA 1.014 5.330 4.320 -0.006 0.000 0.302 272 A C 0.754 178.501 177.584 0.271 0.000 1.119 272 A CA 0.966 53.111 52.037 0.180 0.000 0.823 272 A CB 1.265 20.312 19.000 0.079 0.000 1.097 272 A HN 2.585 nan 8.150 nan 0.000 0.491 273 G N -0.733 108.153 108.800 0.143 0.000 2.660 273 G HA2 0.595 4.551 3.960 -0.006 0.000 0.290 273 G HA3 0.595 4.551 3.960 -0.006 0.000 0.290 273 G C -1.218 173.596 174.900 -0.143 0.000 1.432 273 G CA -0.360 44.710 45.100 -0.051 0.000 0.807 273 G HN 0.827 nan 8.290 nan 0.000 0.485 274 T N 0.689 115.096 114.554 -0.245 0.000 2.937 274 T HA 0.473 4.819 4.350 -0.006 0.000 0.297 274 T C -1.228 173.298 174.700 -0.291 0.000 0.991 274 T CA -0.216 61.799 62.100 -0.141 0.000 0.990 274 T CB 0.973 69.834 68.868 -0.011 0.000 0.991 274 T HN 0.308 nan 8.240 nan 0.000 0.440 275 F N 2.378 122.314 119.950 -0.024 0.000 2.390 275 F HA 0.345 4.868 4.527 -0.006 0.000 0.361 275 F C 1.131 176.752 175.800 -0.298 0.000 1.124 275 F CA -0.822 57.091 58.000 -0.145 0.000 1.149 275 F CB 0.659 39.650 39.000 -0.015 0.000 1.160 275 F HN 0.445 nan 8.300 nan 0.000 0.501 276 E N 3.369 123.358 120.200 -0.351 0.000 2.301 276 E HA 0.488 4.835 4.350 -0.006 0.000 0.275 276 E C -1.259 174.934 176.600 -0.678 0.000 1.030 276 E CA -0.415 55.762 56.400 -0.371 0.000 0.852 276 E CB 1.227 30.767 29.700 -0.267 0.000 1.060 276 E HN 0.354 nan 8.360 nan 0.000 0.401 277 F N 1.187 121.035 119.950 -0.169 0.000 2.569 277 F HA 0.304 4.827 4.527 -0.006 0.000 0.312 277 F C -0.402 175.377 175.800 -0.035 0.000 1.109 277 F CA -0.895 57.110 58.000 0.008 0.000 0.919 277 F CB 1.068 40.255 39.000 0.311 0.000 1.211 277 F HN 0.160 nan 8.300 nan 0.000 0.446 278 L N 3.624 124.982 121.223 0.226 0.000 2.361 278 L HA 0.249 4.585 4.340 -0.006 0.000 0.278 278 L C -0.778 176.257 176.870 0.275 0.000 1.113 278 L CA -0.179 54.776 54.840 0.191 0.000 0.849 278 L CB 0.555 42.690 42.059 0.127 0.000 1.155 278 L HN 0.553 nan 8.230 nan 0.000 0.452 279 F N 4.405 124.334 119.950 -0.035 0.000 2.375 279 F HA 0.441 4.965 4.527 -0.006 0.000 0.361 279 F C -0.092 175.634 175.800 -0.124 0.000 1.117 279 F CA -0.367 57.475 58.000 -0.263 0.000 1.037 279 F CB 1.055 39.706 39.000 -0.582 0.000 1.192 279 F HN 0.496 nan 8.300 nan 0.000 0.452 280 E N 5.405 125.249 120.200 -0.594 0.000 2.275 280 E HA 0.229 4.575 4.350 -0.006 0.000 0.270 280 E C -0.456 175.888 176.600 -0.427 0.000 0.882 280 E CA -0.688 55.470 56.400 -0.404 0.000 0.758 280 E CB 1.152 30.799 29.700 -0.088 0.000 1.195 280 E HN 0.634 nan 8.360 nan 0.000 0.419 281 N N 3.376 121.847 118.700 -0.383 0.000 2.714 281 N HA -0.239 4.497 4.740 -0.006 0.000 0.252 281 N C 0.584 175.915 175.510 -0.298 0.000 1.014 281 N CA 1.883 54.784 53.050 -0.249 0.000 0.735 281 N CB -1.280 37.141 38.487 -0.110 0.000 0.924 281 N HN 1.117 nan 8.380 nan 0.000 0.540 282 G N -1.274 107.208 108.800 -0.530 0.000 2.184 282 G HA2 -0.306 3.650 3.960 -0.006 0.000 0.264 282 G HA3 -0.306 3.650 3.960 -0.006 0.000 0.264 282 G C -0.260 174.505 174.900 -0.225 0.000 0.975 282 G CA 0.817 45.741 45.100 -0.294 0.000 0.642 282 G HN 0.545 nan 8.290 nan 0.000 0.536 283 E N -0.392 119.562 120.200 -0.411 0.000 2.179 283 E HA 0.617 4.963 4.350 -0.006 0.000 0.275 283 E C -0.463 175.842 176.600 -0.492 0.000 0.945 283 E CA -0.767 55.437 56.400 -0.327 0.000 0.792 283 E CB 1.107 30.610 29.700 -0.328 0.000 1.125 283 E HN 0.137 nan 8.360 nan 0.000 0.397 284 F N 1.555 121.318 119.950 -0.313 0.000 2.375 284 F HA 0.273 4.796 4.527 -0.007 0.000 0.333 284 F C -0.105 175.407 175.800 -0.480 0.000 1.104 284 F CA -0.113 57.761 58.000 -0.209 0.000 1.149 284 F CB 0.718 39.564 39.000 -0.257 0.000 1.190 284 F HN 0.312 nan 8.300 nan 0.000 0.533 285 Y N 3.025 123.621 120.300 0.492 0.000 2.317 285 Y HA 0.220 4.766 4.550 -0.006 0.000 0.325 285 Y C -0.443 175.774 175.900 0.528 0.000 1.066 285 Y CA -1.212 57.148 58.100 0.432 0.000 1.203 285 Y CB 0.996 39.584 38.460 0.214 0.000 1.127 285 Y HN 0.449 nan 8.280 nan 0.000 0.451 286 F N 5.684 125.961 119.950 0.546 0.000 2.629 286 F HA 0.096 4.619 4.527 -0.006 0.000 0.377 286 F C 0.923 176.741 175.800 0.030 0.000 1.101 286 F CA 0.536 58.574 58.000 0.062 0.000 1.301 286 F CB 0.617 39.631 39.000 0.023 0.000 1.062 286 F HN 0.571 nan 8.300 nan 0.000 0.583 287 I N 0.502 120.532 120.570 -0.901 0.000 4.770 287 I HA 0.397 4.563 4.170 -0.006 0.000 0.327 287 I C -0.857 174.775 176.117 -0.808 0.000 1.271 287 I CA -0.115 60.848 61.300 -0.563 0.000 1.320 287 I CB 0.263 38.124 38.000 -0.232 0.000 1.319 287 I HN 0.606 nan 8.210 nan 0.000 0.462 288 E N 1.109 120.477 120.200 -1.386 0.000 2.398 288 E HA 0.377 4.723 4.350 -0.006 0.000 0.280 288 E C -1.673 174.588 176.600 -0.564 0.000 1.122 288 E CA -0.882 55.054 56.400 -0.773 0.000 0.873 288 E CB 1.340 30.866 29.700 -0.289 0.000 1.294 288 E HN 0.136 nan 8.360 nan 0.000 0.435 289 M N 1.739 121.248 119.600 -0.150 0.000 2.456 289 M HA 0.449 4.925 4.480 -0.006 0.000 0.324 289 M C -1.664 174.551 176.300 -0.142 0.000 1.124 289 M CA -0.839 54.348 55.300 -0.188 0.000 0.959 289 M CB 1.805 34.281 32.600 -0.208 0.000 1.692 289 M HN 0.531 nan 8.290 nan 0.000 0.444 290 N N 2.564 121.168 118.700 -0.161 0.000 2.444 290 N HA 0.252 4.989 4.740 -0.006 0.000 0.262 290 N C -0.619 174.874 175.510 -0.027 0.000 0.974 290 N CA -0.127 52.889 53.050 -0.056 0.000 0.933 290 N CB 1.598 40.070 38.487 -0.025 0.000 1.137 290 N HN 0.577 nan 8.380 nan 0.000 0.498 291 T N 0.245 114.840 114.554 0.069 0.000 3.629 291 T HA 0.486 4.832 4.350 -0.006 0.000 0.317 291 T C 0.317 175.130 174.700 0.188 0.000 1.690 291 T CA -0.644 61.575 62.100 0.197 0.000 1.276 291 T CB -0.509 68.494 68.868 0.225 0.000 1.205 291 T HN 0.740 nan 8.240 nan 0.000 0.824 292 R N -0.842 119.749 120.500 0.152 0.000 3.012 292 R HA 0.507 4.843 4.340 -0.006 0.000 0.287 292 R C -1.582 174.776 176.300 0.097 0.000 0.990 292 R CA -1.207 54.962 56.100 0.115 0.000 0.839 292 R CB -0.048 30.335 30.300 0.138 0.000 1.317 292 R HN 0.127 nan 8.270 nan 0.000 0.518 293 I N 1.103 121.724 120.570 0.086 0.000 2.938 293 I HA 0.079 4.245 4.170 -0.006 0.000 0.285 293 I C -0.243 175.954 176.117 0.133 0.000 1.182 293 I CA 0.606 61.941 61.300 0.059 0.000 1.388 293 I CB 0.684 38.664 38.000 -0.034 0.000 1.390 293 I HN 0.464 nan 8.210 nan 0.000 0.600 294 Q N 3.967 123.845 119.800 0.131 0.000 2.377 294 Q HA 0.315 4.652 4.340 -0.006 0.000 0.271 294 Q C 0.903 176.992 176.000 0.149 0.000 1.077 294 Q CA -0.826 55.043 55.803 0.109 0.000 0.820 294 Q CB 2.157 30.938 28.738 0.071 0.000 1.347 294 Q HN 0.542 nan 8.270 nan 0.000 0.444 295 V N 1.511 121.317 119.914 -0.180 0.000 2.250 295 V HA -0.321 3.796 4.120 -0.006 0.000 0.253 295 V C 1.906 177.987 176.094 -0.021 0.000 1.065 295 V CA 2.496 64.636 62.300 -0.268 0.000 1.039 295 V CB -0.511 31.020 31.823 -0.486 0.000 0.647 295 V HN 0.830 nan 8.190 nan 0.000 0.446 296 E N 0.804 120.990 120.200 -0.023 0.000 2.489 296 E HA -0.171 4.175 4.350 -0.006 0.000 0.193 296 E C 1.811 178.401 176.600 -0.016 0.000 1.057 296 E CA 0.694 57.076 56.400 -0.029 0.000 0.866 296 E CB -0.929 28.761 29.700 -0.018 0.000 0.916 296 E HN 0.922 nan 8.360 nan 0.000 0.500 297 H N 1.526 120.605 119.070 0.016 0.000 2.394 297 H HA -0.040 4.513 4.556 -0.006 0.000 0.297 297 H C -0.988 174.354 175.328 0.024 0.000 1.113 297 H CA 1.435 57.502 56.048 0.032 0.000 1.277 297 H CB -1.827 27.964 29.762 0.049 0.000 1.370 297 H HN 0.160 nan 8.280 nan 0.000 0.506 298 P HA -0.142 nan 4.420 nan 0.000 0.218 298 P C 2.241 179.461 177.300 -0.133 0.000 1.148 298 P CA 2.003 64.879 63.100 -0.372 0.000 0.822 298 P CB -0.280 31.213 31.700 -0.346 0.000 0.784 299 V N -4.289 115.575 119.914 -0.083 0.000 2.667 299 V HA -0.146 3.970 4.120 -0.006 0.000 0.252 299 V C 1.868 177.955 176.094 -0.011 0.000 1.065 299 V CA 2.240 64.524 62.300 -0.026 0.000 1.083 299 V CB -2.077 29.735 31.823 -0.017 0.000 0.692 299 V HN 0.044 nan 8.190 nan 0.000 0.468 300 T N 0.609 115.163 114.554 0.001 0.000 2.857 300 T HA -0.076 4.270 4.350 -0.006 0.000 0.266 300 T C 1.784 176.493 174.700 0.014 0.000 1.048 300 T CA 1.822 63.936 62.100 0.023 0.000 1.139 300 T CB -0.244 68.660 68.868 0.060 0.000 0.874 300 T HN 0.688 nan 8.240 nan 0.000 0.455 301 E N 0.895 121.098 120.200 0.006 0.000 2.077 301 E HA -0.096 4.250 4.350 -0.006 0.000 0.193 301 E C 2.211 178.777 176.600 -0.057 0.000 0.989 301 E CA 0.947 57.342 56.400 -0.007 0.000 0.800 301 E CB -0.149 29.552 29.700 0.001 0.000 0.746 301 E HN 0.354 nan 8.360 nan 0.000 0.452 302 M N 0.465 120.022 119.600 -0.071 0.000 2.117 302 M HA -0.109 4.368 4.480 -0.006 0.000 0.262 302 M C 2.623 178.808 176.300 -0.191 0.000 1.065 302 M CA 1.343 56.542 55.300 -0.169 0.000 1.114 302 M CB -0.998 31.585 32.600 -0.028 0.000 1.361 302 M HN 0.227 nan 8.290 nan 0.000 0.408 303 I N -2.131 118.439 120.570 0.000 0.000 2.716 303 I HA -0.050 4.116 4.170 -0.006 0.000 0.259 303 I C 2.024 178.165 176.117 0.040 0.000 1.172 303 I CA 1.491 62.844 61.300 0.088 0.000 1.478 303 I CB -0.716 37.335 38.000 0.085 0.000 1.104 303 I HN 0.255 nan 8.210 nan 0.000 0.439 304 T N -3.026 111.528 114.554 0.001 0.000 2.990 304 T HA 0.452 4.798 4.350 -0.006 0.000 0.249 304 T C 1.668 176.358 174.700 -0.018 0.000 1.039 304 T CA 0.434 62.534 62.100 0.000 0.000 1.036 304 T CB 0.376 69.240 68.868 -0.007 0.000 0.994 304 T HN 0.670 nan 8.240 nan 0.000 0.489 305 G N 0.946 109.718 108.800 -0.046 0.000 2.157 305 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.248 305 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.248 305 G C -0.001 174.884 174.900 -0.024 0.000 0.979 305 G CA -0.008 45.063 45.100 -0.048 0.000 0.650 305 G HN 0.729 nan 8.290 nan 0.000 0.529 306 V N 1.487 121.394 119.914 -0.012 0.000 2.407 306 V HA 0.419 4.535 4.120 -0.006 0.000 0.278 306 V C 0.096 176.204 176.094 0.024 0.000 1.037 306 V CA -0.831 61.470 62.300 0.003 0.000 0.900 306 V CB 1.813 33.637 31.823 0.002 0.000 0.983 306 V HN 0.320 nan 8.190 nan 0.000 0.459 307 D N 4.512 124.927 120.400 0.025 0.000 2.374 307 D HA 0.185 4.821 4.640 -0.006 0.000 0.240 307 D C 0.949 177.280 176.300 0.051 0.000 1.229 307 D CA 0.005 54.031 54.000 0.044 0.000 0.895 307 D CB 1.242 42.060 40.800 0.030 0.000 1.046 307 D HN 0.463 nan 8.370 nan 0.000 0.498 308 L N 3.966 125.239 121.223 0.084 0.000 2.156 308 L HA -0.130 4.206 4.340 -0.006 0.000 0.208 308 L C 2.063 178.940 176.870 0.011 0.000 1.095 308 L CA 0.341 55.216 54.840 0.058 0.000 0.770 308 L CB -0.102 42.015 42.059 0.096 0.000 0.914 308 L HN 0.503 nan 8.230 nan 0.000 0.439 309 I N 0.190 120.762 120.570 0.004 0.000 2.233 309 I HA -0.218 3.949 4.170 -0.006 0.000 0.243 309 I C 2.402 178.536 176.117 0.027 0.000 1.093 309 I CA 1.413 62.717 61.300 0.006 0.000 1.380 309 I CB -0.993 36.992 38.000 -0.025 0.000 1.067 309 I HN 0.205 nan 8.210 nan 0.000 0.413 310 K N 0.688 121.102 120.400 0.023 0.000 2.074 310 K HA -0.202 4.114 4.320 -0.006 0.000 0.209 310 K C 2.014 178.621 176.600 0.012 0.000 1.048 310 K CA 1.367 57.665 56.287 0.018 0.000 0.926 310 K CB -0.031 32.479 32.500 0.016 0.000 0.713 310 K HN 0.211 nan 8.250 nan 0.000 0.444 311 E N 0.846 121.053 120.200 0.013 0.000 2.110 311 E HA -0.186 4.161 4.350 -0.006 0.000 0.193 311 E C 2.016 178.615 176.600 -0.002 0.000 0.988 311 E CA 1.107 57.511 56.400 0.008 0.000 0.804 311 E CB -0.109 29.600 29.700 0.015 0.000 0.745 311 E HN 0.388 nan 8.360 nan 0.000 0.458 312 Q N 0.090 119.887 119.800 -0.005 0.000 2.096 312 Q HA -0.116 4.220 4.340 -0.006 0.000 0.204 312 Q C 2.423 178.388 176.000 -0.058 0.000 0.982 312 Q CA 1.080 56.860 55.803 -0.038 0.000 0.850 312 Q CB -0.140 28.581 28.738 -0.028 0.000 0.901 312 Q HN 0.288 nan 8.270 nan 0.000 0.422 313 L N -0.213 120.996 121.223 -0.023 0.000 2.056 313 L HA -0.164 4.172 4.340 -0.006 0.000 0.207 313 L C 2.515 179.371 176.870 -0.024 0.000 1.078 313 L CA 1.021 55.847 54.840 -0.023 0.000 0.749 313 L CB -0.395 41.668 42.059 0.007 0.000 0.901 313 L HN 0.134 nan 8.230 nan 0.000 0.433 314 R N 0.371 120.863 120.500 -0.014 0.000 2.094 314 R HA -0.174 4.162 4.340 -0.006 0.000 0.239 314 R C 2.306 178.595 176.300 -0.018 0.000 1.137 314 R CA 1.675 57.768 56.100 -0.012 0.000 0.943 314 R CB -0.537 29.760 30.300 -0.005 0.000 0.850 314 R HN 0.287 nan 8.270 nan 0.000 0.433 315 I N 0.399 120.955 120.570 -0.024 0.000 2.264 315 I HA -0.270 3.896 4.170 -0.006 0.000 0.248 315 I C 2.434 178.526 176.117 -0.042 0.000 1.111 315 I CA 1.328 62.610 61.300 -0.029 0.000 1.382 315 I CB -0.293 37.688 38.000 -0.031 0.000 1.060 315 I HN 0.238 nan 8.210 nan 0.000 0.418 316 A N 0.294 123.080 122.820 -0.056 0.000 2.067 316 A HA 0.156 4.473 4.320 -0.006 0.000 0.217 316 A C 2.260 179.821 177.584 -0.038 0.000 1.156 316 A CA 1.174 53.173 52.037 -0.063 0.000 0.683 316 A CB -0.438 18.501 19.000 -0.101 0.000 0.808 316 A HN 0.393 nan 8.150 nan 0.000 0.455 317 A N -1.612 121.191 122.820 -0.028 0.000 2.278 317 A HA 0.437 4.753 4.320 -0.006 0.000 0.212 317 A C 1.633 179.208 177.584 -0.015 0.000 1.213 317 A CA 1.024 53.051 52.037 -0.017 0.000 0.840 317 A CB -0.847 18.147 19.000 -0.011 0.000 0.866 317 A HN 1.738 nan 8.150 nan 0.000 0.489 318 G N -1.067 107.721 108.800 -0.018 0.000 2.157 318 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.248 318 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.248 318 G C 0.004 174.897 174.900 -0.012 0.000 0.979 318 G CA 0.220 45.311 45.100 -0.016 0.000 0.650 318 G HN 0.630 nan 8.290 nan 0.000 0.529 319 Q N 1.270 121.063 119.800 -0.011 0.000 2.288 319 Q HA 0.444 4.780 4.340 -0.006 0.000 0.254 319 Q C -1.962 174.034 176.000 -0.007 0.000 0.932 319 Q CA -1.626 54.172 55.803 -0.008 0.000 0.902 319 Q CB 1.552 30.286 28.738 -0.007 0.000 1.203 319 Q HN 0.322 nan 8.270 nan 0.000 0.415 320 P HA 0.032 nan 4.420 nan 0.000 0.274 320 P C -0.500 176.800 177.300 -0.001 0.000 1.256 320 P CA -0.348 62.752 63.100 -0.001 0.000 0.795 320 P CB 0.702 32.402 31.700 -0.001 0.000 1.038 321 L N 1.138 122.362 121.223 0.002 0.000 2.584 321 L HA -0.054 4.282 4.340 -0.006 0.000 0.272 321 L C 1.915 178.781 176.870 -0.007 0.000 1.195 321 L CA 0.169 55.009 54.840 -0.001 0.000 0.920 321 L CB -0.206 41.853 42.059 0.001 0.000 1.173 321 L HN 0.478 nan 8.230 nan 0.000 0.489 322 S N 4.126 119.821 115.700 -0.008 0.000 2.414 322 S HA 0.028 4.495 4.470 -0.006 0.000 0.227 322 S C 0.729 175.318 174.600 -0.017 0.000 1.022 322 S CA 0.015 58.209 58.200 -0.010 0.000 0.958 322 S CB -0.089 63.107 63.200 -0.007 0.000 0.797 322 S HN 0.563 nan 8.310 nan 0.000 0.493 323 I N 0.346 120.901 120.570 -0.024 0.000 2.336 323 I HA 0.538 4.704 4.170 -0.006 0.000 0.292 323 I C -0.680 175.404 176.117 -0.056 0.000 0.991 323 I CA -0.897 60.379 61.300 -0.041 0.000 1.227 323 I CB 1.076 39.046 38.000 -0.050 0.000 1.366 323 I HN -0.056 nan 8.210 nan 0.000 0.466 324 K N 4.036 124.398 120.400 -0.062 0.000 2.154 324 K HA 0.121 4.438 4.320 -0.006 0.000 0.264 324 K C 0.759 177.284 176.600 -0.125 0.000 1.008 324 K CA -0.413 55.830 56.287 -0.073 0.000 0.937 324 K CB 1.063 33.531 32.500 -0.054 0.000 1.002 324 K HN 0.500 nan 8.250 nan 0.000 0.469 325 Q N 1.902 121.615 119.800 -0.145 0.000 2.217 325 Q HA -0.234 4.103 4.340 -0.006 0.000 0.209 325 Q C 0.858 176.708 176.000 -0.250 0.000 0.988 325 Q CA 1.859 57.519 55.803 -0.239 0.000 0.878 325 Q CB 0.038 28.641 28.738 -0.225 0.000 0.909 325 Q HN 0.605 nan 8.270 nan 0.000 0.424 326 E N -0.589 119.510 120.200 -0.169 0.000 2.347 326 E HA -0.126 4.221 4.350 -0.006 0.000 0.196 326 E C 1.307 177.754 176.600 -0.255 0.000 1.008 326 E CA 0.761 57.070 56.400 -0.152 0.000 0.852 326 E CB 0.108 29.776 29.700 -0.053 0.000 0.783 326 E HN 0.522 nan 8.360 nan 0.000 0.505 327 E N 0.167 120.217 120.200 -0.251 0.000 2.447 327 E HA 0.015 4.361 4.350 -0.006 0.000 0.195 327 E C -0.187 176.169 176.600 -0.407 0.000 1.028 327 E CA -0.014 56.244 56.400 -0.236 0.000 0.876 327 E CB 0.786 30.427 29.700 -0.099 0.000 0.885 327 E HN -0.044 nan 8.360 nan 0.000 0.500 328 V N 3.195 122.828 119.914 -0.470 0.000 2.408 328 V HA 0.089 4.205 4.120 -0.006 0.000 0.267 328 V C -0.309 175.480 176.094 -0.507 0.000 1.047 328 V CA -0.214 61.861 62.300 -0.376 0.000 0.937 328 V CB 0.345 32.001 31.823 -0.279 0.000 0.999 328 V HN 0.203 nan 8.190 nan 0.000 0.472 329 H N 3.197 122.248 119.070 -0.031 0.000 2.547 329 H HA 0.383 4.935 4.556 -0.006 0.000 0.342 329 H C -0.517 174.814 175.328 0.006 0.000 1.048 329 H CA -0.695 55.346 56.048 -0.011 0.000 1.204 329 H CB 2.105 31.866 29.762 -0.001 0.000 1.493 329 H HN 0.383 nan 8.280 nan 0.000 0.511 330 V N 4.310 124.297 119.914 0.122 0.000 2.529 330 V HA 0.088 4.205 4.120 -0.006 0.000 0.292 330 V C 0.800 176.963 176.094 0.116 0.000 1.028 330 V CA 0.377 62.735 62.300 0.097 0.000 1.074 330 V CB 0.176 32.046 31.823 0.077 0.000 0.958 330 V HN 0.589 nan 8.190 nan 0.000 0.481 331 R N 3.043 123.621 120.500 0.130 0.000 2.575 331 R HA 0.585 4.921 4.340 -0.006 0.000 0.293 331 R C 0.493 176.936 176.300 0.238 0.000 0.983 331 R CA 0.412 56.606 56.100 0.157 0.000 0.887 331 R CB 1.831 32.223 30.300 0.154 0.000 1.184 331 R HN 1.025 nan 8.270 nan 0.000 0.445 332 G N 2.011 110.900 108.800 0.149 0.000 2.598 332 G HA2 -0.335 3.621 3.960 -0.006 0.000 0.269 332 G HA3 -0.335 3.621 3.960 -0.006 0.000 0.269 332 G C -0.982 173.963 174.900 0.075 0.000 1.289 332 G CA 0.386 45.505 45.100 0.030 0.000 0.926 332 G HN 0.799 nan 8.290 nan 0.000 0.567 333 H N -0.921 118.034 119.070 -0.191 0.000 2.974 333 H HA 0.681 5.233 4.556 -0.007 0.000 0.366 333 H C -0.146 175.142 175.328 -0.067 0.000 1.155 333 H CA 0.296 56.293 56.048 -0.085 0.000 1.186 333 H CB 1.599 31.292 29.762 -0.115 0.000 1.799 333 H HN 1.354 nan 8.280 nan 0.000 0.541 334 A N 3.659 126.402 122.820 -0.128 0.000 2.393 334 A HA 0.652 4.968 4.320 -0.006 0.000 0.306 334 A C -1.457 176.156 177.584 0.049 0.000 1.050 334 A CA -0.576 51.493 52.037 0.054 0.000 0.724 334 A CB 1.255 20.320 19.000 0.107 0.000 1.248 334 A HN 0.426 nan 8.150 nan 0.000 0.424 335 V N 1.484 121.482 119.914 0.140 0.000 2.628 335 V HA 0.599 4.716 4.120 -0.006 0.000 0.306 335 V C -0.094 176.065 176.094 0.109 0.000 1.045 335 V CA -0.566 61.834 62.300 0.165 0.000 0.905 335 V CB 1.730 33.703 31.823 0.249 0.000 0.997 335 V HN 0.982 nan 8.190 nan 0.000 0.436 336 E N 2.335 122.584 120.200 0.082 0.000 2.210 336 E HA 0.517 4.863 4.350 -0.006 0.000 0.266 336 E C -1.674 174.949 176.600 0.037 0.000 0.883 336 E CA -0.463 55.967 56.400 0.049 0.000 0.761 336 E CB 1.758 31.464 29.700 0.009 0.000 1.156 336 E HN 0.748 nan 8.360 nan 0.000 0.412 337 C N 4.797 124.126 119.300 0.047 0.000 2.281 337 C HA 0.442 4.899 4.460 -0.006 0.000 0.323 337 C C 0.131 175.147 174.990 0.044 0.000 1.270 337 C CA -0.689 58.351 59.018 0.037 0.000 1.559 337 C CB -0.000 27.772 27.740 0.054 0.000 2.239 337 C HN 0.745 nan 8.230 nan 0.000 0.488 338 R N 2.962 123.470 120.500 0.015 0.000 2.489 338 R HA 0.312 4.648 4.340 -0.006 0.000 0.287 338 R C -0.335 175.996 176.300 0.052 0.000 1.053 338 R CA 0.071 56.178 56.100 0.012 0.000 1.036 338 R CB 0.364 30.656 30.300 -0.014 0.000 0.966 338 R HN 0.547 nan 8.270 nan 0.000 0.432 339 I N 3.884 124.495 120.570 0.068 0.000 2.330 339 I HA 0.178 4.344 4.170 -0.006 0.000 0.286 339 I C -0.409 175.765 176.117 0.095 0.000 1.025 339 I CA -0.604 60.767 61.300 0.119 0.000 1.197 339 I CB 0.755 38.891 38.000 0.225 0.000 1.358 339 I HN 0.558 nan 8.210 nan 0.000 0.467 340 N N 4.034 122.791 118.700 0.095 0.000 2.399 340 N HA 0.543 5.279 4.740 -0.006 0.000 0.295 340 N C 0.097 175.665 175.510 0.096 0.000 1.048 340 N CA -0.519 52.587 53.050 0.092 0.000 0.886 340 N CB 1.889 40.429 38.487 0.089 0.000 1.185 340 N HN 0.652 nan 8.380 nan 0.000 0.487 341 A N 2.144 125.019 122.820 0.091 0.000 2.915 341 A HA 0.178 4.494 4.320 -0.006 0.000 0.292 341 A C -0.216 177.403 177.584 0.057 0.000 1.632 341 A CA -0.228 51.853 52.037 0.074 0.000 1.337 341 A CB -0.775 18.268 19.000 0.072 0.000 1.111 341 A HN 0.782 nan 8.150 nan 0.000 0.569 342 E N 0.870 121.103 120.200 0.055 0.000 2.367 342 E HA 0.414 4.760 4.350 -0.006 0.000 0.273 342 E C -1.213 175.379 176.600 -0.014 0.000 0.903 342 E CA -0.980 55.445 56.400 0.042 0.000 0.764 342 E CB 0.998 30.760 29.700 0.104 0.000 1.252 342 E HN 0.290 nan 8.360 nan 0.000 0.446 343 D N 2.635 123.000 120.400 -0.057 0.000 2.493 343 D HA 0.002 4.638 4.640 -0.006 0.000 0.240 343 D C -1.162 174.964 176.300 -0.289 0.000 1.142 343 D CA -1.426 52.495 54.000 -0.132 0.000 0.872 343 D CB 1.041 41.769 40.800 -0.120 0.000 1.173 343 D HN 0.209 nan 8.370 nan 0.000 0.467 344 P HA -0.142 nan 4.420 nan 0.000 0.218 344 P C 0.051 176.909 177.300 -0.737 0.000 1.148 344 P CA 1.470 64.325 63.100 -0.410 0.000 0.822 344 P CB 0.208 31.784 31.700 -0.206 0.000 0.784 345 N N -1.024 117.361 118.700 -0.525 0.000 2.428 345 N HA -0.053 4.683 4.740 -0.006 0.000 0.181 345 N C 1.795 177.065 175.510 -0.400 0.000 1.028 345 N CA 1.297 54.090 53.050 -0.428 0.000 0.877 345 N CB -0.748 37.622 38.487 -0.195 0.000 1.064 345 N HN 0.163 nan 8.380 nan 0.000 0.434 346 T N -1.773 112.612 114.554 -0.282 0.000 2.985 346 T HA 0.009 4.355 4.350 -0.006 0.000 0.266 346 T C 0.223 174.944 174.700 0.035 0.000 1.076 346 T CA 0.084 62.130 62.100 -0.090 0.000 1.135 346 T CB -0.630 68.207 68.868 -0.053 0.000 0.890 346 T HN 0.182 nan 8.240 nan 0.000 0.480 347 F N 0.839 120.782 119.950 -0.012 0.000 3.027 347 F HA -0.100 4.423 4.527 -0.007 0.000 0.276 347 F C -0.174 175.621 175.800 -0.008 0.000 0.967 347 F CA -0.019 57.974 58.000 -0.010 0.000 0.929 347 F CB -2.194 36.796 39.000 -0.015 0.000 0.873 347 F HN 0.287 nan 8.300 nan 0.000 0.787 348 L N 0.414 121.685 121.223 0.081 0.000 2.386 348 L HA 0.584 4.920 4.340 -0.006 0.000 0.271 348 L C -2.107 174.780 176.870 0.029 0.000 0.993 348 L CA -2.303 52.570 54.840 0.055 0.000 0.819 348 L CB 1.886 43.961 42.059 0.027 0.000 1.294 348 L HN -0.315 nan 8.230 nan 0.000 0.414 349 P HA -0.177 nan 4.420 nan 0.000 0.263 349 P C -0.460 176.837 177.300 -0.006 0.000 1.145 349 P CA 0.606 63.718 63.100 0.020 0.000 0.755 349 P CB 0.375 32.082 31.700 0.011 0.000 0.746 350 S N 4.354 120.052 115.700 -0.004 0.000 2.406 350 S HA 0.433 4.899 4.470 -0.006 0.000 0.224 350 S C -2.290 172.296 174.600 -0.023 0.000 1.426 350 S CA -1.682 56.506 58.200 -0.020 0.000 1.179 350 S CB 0.007 63.197 63.200 -0.016 0.000 1.042 350 S HN 0.151 nan 8.310 nan 0.000 0.479 351 P HA 0.686 nan 4.420 nan 0.000 0.275 351 P C 0.449 177.706 177.300 -0.073 0.000 1.266 351 P CA 0.183 63.244 63.100 -0.065 0.000 0.793 351 P CB 0.696 32.329 31.700 -0.112 0.000 1.074 352 G N -0.872 107.870 108.800 -0.097 0.000 2.353 352 G HA2 0.026 3.982 3.960 -0.006 0.000 0.424 352 G HA3 0.026 3.982 3.960 -0.006 0.000 0.424 352 G C -1.425 173.402 174.900 -0.122 0.000 1.320 352 G CA -0.850 44.191 45.100 -0.099 0.000 0.995 352 G HN 0.702 nan 8.290 nan 0.000 0.580 353 K N -0.124 120.216 120.400 -0.100 0.000 2.322 353 K HA 0.551 4.867 4.320 -0.006 0.000 0.283 353 K C 0.221 176.784 176.600 -0.061 0.000 1.042 353 K CA -0.438 55.787 56.287 -0.103 0.000 0.958 353 K CB 0.293 32.754 32.500 -0.066 0.000 0.984 353 K HN 0.375 nan 8.250 nan 0.000 0.473 354 I N 4.576 125.109 120.570 -0.062 0.000 2.325 354 I HA 0.039 4.205 4.170 -0.006 0.000 0.291 354 I C 1.265 177.401 176.117 0.032 0.000 1.019 354 I CA -0.241 61.061 61.300 0.004 0.000 1.302 354 I CB 1.583 39.596 38.000 0.021 0.000 1.401 354 I HN 0.835 nan 8.210 nan 0.000 0.485 355 T N 2.493 117.077 114.554 0.050 0.000 3.037 355 T HA 0.190 4.537 4.350 -0.006 0.000 0.251 355 T C 0.704 175.452 174.700 0.081 0.000 1.079 355 T CA -0.081 62.052 62.100 0.054 0.000 1.067 355 T CB 0.220 69.109 68.868 0.035 0.000 0.948 355 T HN 0.558 nan 8.240 nan 0.000 0.496 356 R N -0.315 120.250 120.500 0.108 0.000 2.535 356 R HA 0.587 4.924 4.340 -0.006 0.000 0.274 356 R C -2.436 173.990 176.300 0.209 0.000 1.090 356 R CA -0.945 55.231 56.100 0.126 0.000 0.930 356 R CB 1.621 31.961 30.300 0.067 0.000 1.223 356 R HN 0.252 nan 8.270 nan 0.000 0.441 357 F N 3.304 123.292 119.950 0.063 0.000 2.581 357 F HA 0.493 5.017 4.527 -0.005 0.000 0.311 357 F C -1.638 174.213 175.800 0.085 0.000 1.113 357 F CA -0.530 57.504 58.000 0.057 0.000 0.935 357 F CB 1.846 40.886 39.000 0.067 0.000 1.232 357 F HN 0.735 nan 8.300 nan 0.000 0.445 358 H N 3.930 122.279 119.070 -1.202 0.000 2.877 358 H HA 0.733 5.285 4.556 -0.008 0.000 0.347 358 H C -1.520 173.007 175.328 -1.335 0.000 1.042 358 H CA -0.318 55.109 56.048 -1.035 0.000 1.276 358 H CB 1.785 31.268 29.762 -0.466 0.000 1.681 358 H HN 0.919 nan 8.280 nan 0.000 0.521 359 A N 5.419 127.312 122.820 -1.546 0.000 2.310 359 A HA 0.550 4.866 4.320 -0.006 0.000 0.299 359 A C -2.509 174.599 177.584 -0.793 0.000 1.147 359 A CA -1.624 49.707 52.037 -1.177 0.000 0.818 359 A CB 0.080 18.599 19.000 -0.803 0.000 1.096 359 A HN 0.597 nan 8.150 nan 0.000 0.495 360 P HA 0.425 nan 4.420 nan 0.000 0.275 360 P C 0.324 177.536 177.300 -0.148 0.000 1.228 360 P CA 0.158 63.113 63.100 -0.242 0.000 0.786 360 P CB 1.295 32.910 31.700 -0.141 0.000 0.927 361 G N -0.107 108.654 108.800 -0.065 0.000 3.175 361 G HA2 0.767 4.723 3.960 -0.006 0.000 0.255 361 G HA3 0.767 4.723 3.960 -0.006 0.000 0.255 361 G C -0.369 174.562 174.900 0.052 0.000 1.352 361 G CA -0.690 44.411 45.100 0.001 0.000 1.037 361 G HN 0.806 nan 8.290 nan 0.000 0.556 362 G N -2.148 106.704 108.800 0.086 0.000 2.479 362 G HA2 0.336 4.292 3.960 -0.006 0.000 0.686 362 G HA3 0.336 4.292 3.960 -0.006 0.000 0.686 362 G C -0.685 174.351 174.900 0.226 0.000 1.295 362 G CA -0.486 44.693 45.100 0.131 0.000 0.922 362 G HN 1.172 nan 8.290 nan 0.000 0.582 363 F N 1.983 121.964 119.950 0.051 0.000 2.578 363 F HA 0.446 4.976 4.527 0.004 0.000 0.376 363 F C 1.720 177.576 175.800 0.094 0.000 1.085 363 F CA 0.954 58.995 58.000 0.069 0.000 1.260 363 F CB 0.691 39.729 39.000 0.063 0.000 1.095 363 F HN 2.203 nan 8.300 nan 0.000 0.573 364 G N 3.698 112.516 108.800 0.030 0.000 2.148 364 G HA2 -0.191 3.766 3.960 -0.006 0.000 0.254 364 G HA3 -0.191 3.766 3.960 -0.006 0.000 0.254 364 G C -0.479 174.468 174.900 0.078 0.000 0.981 364 G CA 0.205 45.280 45.100 -0.042 0.000 0.670 364 G HN 0.770 nan 8.290 nan 0.000 0.528 365 V N 0.962 120.944 119.914 0.114 0.000 2.328 365 V HA 0.639 4.756 4.120 -0.006 0.000 0.278 365 V C 0.518 176.695 176.094 0.139 0.000 1.021 365 V CA -0.608 61.764 62.300 0.120 0.000 0.838 365 V CB 1.494 33.380 31.823 0.106 0.000 0.999 365 V HN 0.447 nan 8.190 nan 0.000 0.447 366 R N 5.045 125.635 120.500 0.150 0.000 2.480 366 R HA 0.371 4.708 4.340 -0.006 0.000 0.306 366 R C -1.455 174.988 176.300 0.239 0.000 0.958 366 R CA -0.607 55.588 56.100 0.158 0.000 0.861 366 R CB 1.543 31.897 30.300 0.089 0.000 1.171 366 R HN 0.815 nan 8.270 nan 0.000 0.445 367 W N 6.330 127.654 121.300 0.040 0.000 2.417 367 W HA 0.333 4.989 4.660 -0.006 0.000 0.315 367 W C -1.302 175.246 176.519 0.047 0.000 1.045 367 W CA -0.597 56.779 57.345 0.052 0.000 1.221 367 W CB 1.756 31.259 29.460 0.072 0.000 1.309 367 W HN 0.525 nan 8.180 nan 0.000 0.453 368 E N 4.863 124.751 120.200 -0.520 0.000 2.173 368 E HA 0.269 4.615 4.350 -0.006 0.000 0.249 368 E C -0.914 175.201 176.600 -0.809 0.000 0.923 368 E CA -0.102 56.004 56.400 -0.490 0.000 0.754 368 E CB 1.728 31.276 29.700 -0.253 0.000 1.177 368 E HN 0.338 nan 8.360 nan 0.000 0.430 369 S N 1.352 116.564 115.700 -0.814 0.000 2.565 369 S HA 0.248 4.714 4.470 -0.006 0.000 0.269 369 S C 0.012 174.448 174.600 -0.275 0.000 1.153 369 S CA -0.638 57.184 58.200 -0.630 0.000 0.835 369 S CB 0.691 63.321 63.200 -0.951 0.000 1.122 369 S HN 0.602 nan 8.310 nan 0.000 0.462 370 H N 2.487 121.427 119.070 -0.216 0.000 2.652 370 H HA 0.347 4.900 4.556 -0.006 0.000 0.274 370 H C 0.949 176.155 175.328 -0.203 0.000 1.021 370 H CA -0.044 55.905 56.048 -0.164 0.000 1.187 370 H CB -0.498 29.158 29.762 -0.176 0.000 1.505 370 H HN 0.643 nan 8.280 nan 0.000 0.530 371 I N -0.077 120.127 120.570 -0.610 0.000 2.823 371 I HA 0.380 4.546 4.170 -0.006 0.000 0.290 371 I C -0.698 175.197 176.117 -0.369 0.000 1.091 371 I CA -0.895 60.048 61.300 -0.595 0.000 1.365 371 I CB 0.750 38.432 38.000 -0.530 0.000 1.427 371 I HN 0.020 nan 8.210 nan 0.000 0.583 372 Y N 2.419 122.519 120.300 -0.335 0.000 2.689 372 Y HA 0.742 5.288 4.550 -0.007 0.000 0.333 372 Y C -0.607 175.312 175.900 0.033 0.000 1.208 372 Y CA -1.629 56.374 58.100 -0.163 0.000 1.055 372 Y CB 0.363 38.812 38.460 -0.020 0.000 1.304 372 Y HN 0.798 nan 8.280 nan 0.000 0.455 373 A N 0.943 123.946 122.820 0.304 0.000 2.491 373 A HA 0.488 4.805 4.320 -0.006 0.000 0.261 373 A C 1.308 179.021 177.584 0.215 0.000 1.101 373 A CA 0.892 53.070 52.037 0.234 0.000 0.772 373 A CB -1.287 17.867 19.000 0.256 0.000 1.043 373 A HN 2.231 nan 8.150 nan 0.000 0.501 374 G N 0.915 109.765 108.800 0.083 0.000 2.238 374 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.217 374 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.217 374 G C 0.158 175.036 174.900 -0.036 0.000 0.996 374 G CA 0.273 45.421 45.100 0.079 0.000 0.632 374 G HN 1.559 nan 8.290 nan 0.000 0.503 375 Y N 3.074 123.085 120.300 -0.482 0.000 2.359 375 Y HA 0.567 5.113 4.550 -0.006 0.000 0.330 375 Y C 0.348 176.083 175.900 -0.274 0.000 1.143 375 Y CA 0.589 58.308 58.100 -0.635 0.000 1.318 375 Y CB 1.030 38.667 38.460 -1.372 0.000 1.234 375 Y HN 0.084 nan 8.280 nan 0.000 0.522 376 T N 6.453 120.439 114.554 -0.947 0.000 2.767 376 T HA 0.365 4.712 4.350 -0.006 0.000 0.284 376 T C -0.679 173.381 174.700 -1.066 0.000 0.973 376 T CA -0.677 60.987 62.100 -0.726 0.000 0.996 376 T CB 0.883 69.546 68.868 -0.341 0.000 0.927 376 T HN 0.486 nan 8.240 nan 0.000 0.456 377 V N 6.907 126.483 119.914 -0.564 0.000 2.470 377 V HA 0.206 4.322 4.120 -0.006 0.000 0.276 377 V C -1.896 174.124 176.094 -0.123 0.000 1.040 377 V CA -1.569 60.593 62.300 -0.230 0.000 1.008 377 V CB 0.327 32.141 31.823 -0.016 0.000 0.990 377 V HN 0.717 nan 8.190 nan 0.000 0.477 378 P HA 0.253 nan 4.420 nan 0.000 0.274 378 P C -2.250 174.969 177.300 -0.134 0.000 1.246 378 P CA -1.613 61.494 63.100 0.012 0.000 0.795 378 P CB 0.110 31.988 31.700 0.297 0.000 1.006 379 P HA 0.082 nan 4.420 nan 0.000 0.253 379 P C 0.152 177.126 177.300 -0.543 0.000 1.260 379 P CA 0.761 63.572 63.100 -0.481 0.000 0.800 379 P CB -0.138 31.240 31.700 -0.537 0.000 1.162 380 Y N -2.086 118.033 120.300 -0.302 0.000 2.503 380 Y HA 0.152 4.698 4.550 -0.006 0.000 0.277 380 Y C 1.152 176.744 175.900 -0.512 0.000 1.102 380 Y CA 0.136 57.901 58.100 -0.558 0.000 1.261 380 Y CB -0.248 37.624 38.460 -0.981 0.000 1.096 380 Y HN -0.106 nan 8.280 nan 0.000 0.546 381 Y N -0.491 119.952 120.300 0.238 0.000 2.772 381 Y HA 0.303 4.850 4.550 -0.006 0.000 0.324 381 Y C 0.223 176.201 175.900 0.129 0.000 1.169 381 Y CA -1.931 56.296 58.100 0.212 0.000 1.198 381 Y CB 0.318 38.925 38.460 0.244 0.000 1.402 381 Y HN -0.264 nan 8.280 nan 0.000 0.577 382 D N 0.032 120.603 120.400 0.286 0.000 2.419 382 D HA -0.020 4.616 4.640 -0.006 0.000 0.236 382 D C 1.038 177.430 176.300 0.153 0.000 1.165 382 D CA 0.488 54.581 54.000 0.155 0.000 0.882 382 D CB 0.946 41.799 40.800 0.088 0.000 1.201 382 D HN 0.593 nan 8.370 nan 0.000 0.443 383 S N 1.196 116.961 115.700 0.108 0.000 2.515 383 S HA -0.090 4.377 4.470 -0.006 0.000 0.231 383 S C 1.047 175.712 174.600 0.108 0.000 0.987 383 S CA 0.047 58.309 58.200 0.104 0.000 0.936 383 S CB -0.044 63.207 63.200 0.085 0.000 0.766 383 S HN 0.494 nan 8.310 nan 0.000 0.528 384 M N 2.521 122.182 119.600 0.101 0.000 2.251 384 M HA 0.266 4.742 4.480 -0.006 0.000 0.346 384 M C 0.508 176.888 176.300 0.134 0.000 1.499 384 M CA -0.036 55.318 55.300 0.090 0.000 1.128 384 M CB 0.445 33.078 32.600 0.054 0.000 1.809 384 M HN 0.510 nan 8.290 nan 0.000 0.464 385 I N 1.205 121.838 120.570 0.104 0.000 4.139 385 I HA 0.580 4.746 4.170 -0.006 0.000 0.335 385 I C 0.512 176.572 176.117 -0.096 0.000 1.327 385 I CA -0.300 61.050 61.300 0.084 0.000 1.112 385 I CB 0.450 38.486 38.000 0.061 0.000 1.058 385 I HN 0.620 nan 8.210 nan 0.000 0.396 386 G N 0.804 109.544 108.800 -0.101 0.000 2.506 386 G HA2 0.575 4.532 3.960 -0.006 0.000 0.292 386 G HA3 0.575 4.532 3.960 -0.006 0.000 0.292 386 G C -1.999 172.747 174.900 -0.257 0.000 1.425 386 G CA -0.889 43.999 45.100 -0.353 0.000 0.788 386 G HN 0.029 nan 8.290 nan 0.000 0.490 387 K N -0.488 119.672 120.400 -0.400 0.000 2.482 387 K HA 0.587 4.903 4.320 -0.006 0.000 0.251 387 K C -1.463 175.073 176.600 -0.106 0.000 0.936 387 K CA -0.668 55.514 56.287 -0.174 0.000 0.791 387 K CB 2.711 35.130 32.500 -0.135 0.000 1.213 387 K HN 0.368 nan 8.250 nan 0.000 0.428 388 L N 4.673 125.967 121.223 0.118 0.000 2.287 388 L HA 0.562 4.898 4.340 -0.006 0.000 0.287 388 L C -1.549 175.408 176.870 0.145 0.000 1.022 388 L CA -0.439 54.562 54.840 0.267 0.000 0.814 388 L CB 0.813 43.091 42.059 0.365 0.000 1.217 388 L HN 0.538 nan 8.230 nan 0.000 0.420 389 I N 5.009 125.658 120.570 0.133 0.000 2.389 389 I HA 0.409 4.575 4.170 -0.006 0.000 0.288 389 I C -0.745 175.440 176.117 0.113 0.000 0.999 389 I CA -0.020 61.334 61.300 0.090 0.000 1.129 389 I CB 1.611 39.634 38.000 0.039 0.000 1.288 389 I HN 0.505 nan 8.210 nan 0.000 0.444 390 C N 5.448 124.816 119.300 0.113 0.000 2.345 390 C HA 0.468 4.924 4.460 -0.006 0.000 0.323 390 C C -0.507 174.559 174.990 0.128 0.000 1.276 390 C CA -0.871 58.214 59.018 0.112 0.000 1.543 390 C CB 0.628 28.422 27.740 0.090 0.000 2.211 390 C HN 0.678 nan 8.230 nan 0.000 0.493 391 Y N 2.015 122.302 120.300 -0.021 0.000 2.341 391 Y HA 0.685 5.230 4.550 -0.008 0.000 0.337 391 Y C 0.277 176.120 175.900 -0.095 0.000 1.014 391 Y CA 0.167 58.238 58.100 -0.049 0.000 1.111 391 Y CB 1.141 39.553 38.460 -0.080 0.000 1.194 391 Y HN 0.807 nan 8.280 nan 0.000 0.462 392 G N 4.028 112.316 108.800 -0.854 0.000 2.619 392 G HA2 0.219 4.176 3.960 -0.006 0.000 0.296 392 G HA3 0.219 4.176 3.960 -0.006 0.000 0.296 392 G C -0.314 174.072 174.900 -0.856 0.000 1.334 392 G CA -0.751 43.915 45.100 -0.723 0.000 0.934 392 G HN 0.679 nan 8.290 nan 0.000 0.476 393 E N -0.395 119.523 120.200 -0.470 0.000 2.409 393 E HA -0.073 4.273 4.350 -0.006 0.000 0.198 393 E C 0.320 176.822 176.600 -0.163 0.000 1.024 393 E CA 0.832 57.081 56.400 -0.252 0.000 0.861 393 E CB -0.221 29.423 29.700 -0.093 0.000 0.788 393 E HN 0.517 nan 8.360 nan 0.000 0.521 394 N N -0.918 117.673 118.700 -0.181 0.000 2.934 394 N HA 0.143 4.880 4.740 -0.006 0.000 0.253 394 N C 0.207 175.607 175.510 -0.185 0.000 1.466 394 N CA -0.828 52.141 53.050 -0.135 0.000 0.858 394 N CB 0.920 39.338 38.487 -0.115 0.000 1.459 394 N HN -0.173 nan 8.380 nan 0.000 0.532 395 R N -0.688 119.634 120.500 -0.298 0.000 2.081 395 R HA -0.088 4.249 4.340 -0.006 0.000 0.235 395 R C 0.142 176.245 176.300 -0.329 0.000 1.131 395 R CA 1.806 57.561 56.100 -0.575 0.000 0.960 395 R CB -0.369 29.419 30.300 -0.853 0.000 0.856 395 R HN 0.615 nan 8.270 nan 0.000 0.436 396 D N -0.239 120.020 120.400 -0.234 0.000 2.144 396 D HA -0.120 4.516 4.640 -0.006 0.000 0.199 396 D C 1.892 178.129 176.300 -0.105 0.000 0.984 396 D CA 1.014 54.921 54.000 -0.155 0.000 0.834 396 D CB -0.014 40.712 40.800 -0.122 0.000 0.955 396 D HN 0.106 nan 8.370 nan 0.000 0.465 397 V N 1.436 121.282 119.914 -0.114 0.000 2.307 397 V HA -0.203 3.913 4.120 -0.006 0.000 0.245 397 V C 2.569 178.613 176.094 -0.083 0.000 1.045 397 V CA 1.640 63.884 62.300 -0.094 0.000 1.024 397 V CB -0.768 30.982 31.823 -0.121 0.000 0.651 397 V HN 0.159 nan 8.190 nan 0.000 0.449 398 A N 0.157 122.916 122.820 -0.102 0.000 1.873 398 A HA -0.248 4.068 4.320 -0.006 0.000 0.218 398 A C 2.182 179.782 177.584 0.027 0.000 1.193 398 A CA 2.336 54.351 52.037 -0.037 0.000 0.629 398 A CB -0.644 18.376 19.000 0.034 0.000 0.826 398 A HN 0.509 nan 8.150 nan 0.000 0.447 399 I N -0.480 120.105 120.570 0.026 0.000 2.226 399 I HA -0.263 3.903 4.170 -0.006 0.000 0.245 399 I C 2.933 179.093 176.117 0.072 0.000 1.100 399 I CA 1.069 62.424 61.300 0.092 0.000 1.374 399 I CB -0.305 37.745 38.000 0.084 0.000 1.057 399 I HN 0.368 nan 8.210 nan 0.000 0.413 400 A N 0.459 123.297 122.820 0.029 0.000 1.969 400 A HA -0.176 4.140 4.320 -0.006 0.000 0.218 400 A C 2.373 179.975 177.584 0.030 0.000 1.169 400 A CA 1.295 53.348 52.037 0.027 0.000 0.635 400 A CB -0.493 18.512 19.000 0.008 0.000 0.810 400 A HN 0.284 nan 8.150 nan 0.000 0.445 401 R N -1.827 118.687 120.500 0.023 0.000 2.092 401 R HA -0.092 4.244 4.340 -0.006 0.000 0.231 401 R C 2.162 178.492 176.300 0.050 0.000 1.119 401 R CA 1.649 57.768 56.100 0.031 0.000 0.970 401 R CB -0.286 30.022 30.300 0.014 0.000 0.864 401 R HN 0.555 nan 8.270 nan 0.000 0.440 402 M N 1.148 120.786 119.600 0.064 0.000 2.086 402 M HA -0.146 4.331 4.480 -0.006 0.000 0.261 402 M C 1.579 177.918 176.300 0.064 0.000 1.067 402 M CA 1.814 57.161 55.300 0.078 0.000 1.116 402 M CB -0.028 32.633 32.600 0.102 0.000 1.348 402 M HN -0.129 nan 8.290 nan 0.000 0.407 403 K N -0.114 120.323 120.400 0.062 0.000 2.044 403 K HA -0.202 4.115 4.320 -0.006 0.000 0.210 403 K C 1.781 178.403 176.600 0.037 0.000 1.049 403 K CA 2.216 58.533 56.287 0.051 0.000 0.927 403 K CB -0.551 31.980 32.500 0.051 0.000 0.713 403 K HN 0.591 nan 8.250 nan 0.000 0.443 404 N N 0.255 118.976 118.700 0.035 0.000 2.142 404 N HA -0.142 4.594 4.740 -0.006 0.000 0.186 404 N C 1.863 177.385 175.510 0.021 0.000 1.023 404 N CA 0.866 53.932 53.050 0.027 0.000 0.852 404 N CB -0.109 38.396 38.487 0.030 0.000 0.998 404 N HN 0.181 nan 8.380 nan 0.000 0.424 405 A N 1.173 124.010 122.820 0.028 0.000 1.930 405 A HA -0.040 4.277 4.320 -0.006 0.000 0.217 405 A C 2.137 179.721 177.584 -0.000 0.000 1.175 405 A CA 0.904 52.951 52.037 0.017 0.000 0.627 405 A CB -0.659 18.366 19.000 0.043 0.000 0.815 405 A HN 0.161 nan 8.150 nan 0.000 0.443 406 L N -0.443 120.793 121.223 0.022 0.000 2.083 406 L HA -0.232 4.104 4.340 -0.006 0.000 0.209 406 L C 2.821 179.691 176.870 -0.000 0.000 1.083 406 L CA 1.090 55.941 54.840 0.019 0.000 0.752 406 L CB -0.426 41.656 42.059 0.038 0.000 0.899 406 L HN 0.387 nan 8.230 nan 0.000 0.433 407 Q N 0.010 119.810 119.800 0.001 0.000 2.084 407 Q HA -0.216 4.121 4.340 -0.006 0.000 0.202 407 Q C 2.001 177.987 176.000 -0.023 0.000 0.978 407 Q CA 1.427 57.225 55.803 -0.007 0.000 0.844 407 Q CB -0.293 28.444 28.738 -0.001 0.000 0.898 407 Q HN 0.590 nan 8.270 nan 0.000 0.426 408 E N 0.391 120.575 120.200 -0.027 0.000 2.268 408 E HA -0.089 4.257 4.350 -0.006 0.000 0.195 408 E C 0.261 176.825 176.600 -0.060 0.000 0.995 408 E CA -0.189 56.194 56.400 -0.028 0.000 0.836 408 E CB 0.020 29.711 29.700 -0.015 0.000 0.763 408 E HN 0.046 nan 8.360 nan 0.000 0.491 409 L N 1.779 122.935 121.223 -0.113 0.000 2.418 409 L HA 0.167 4.504 4.340 -0.006 0.000 0.274 409 L C -0.663 176.124 176.870 -0.137 0.000 1.135 409 L CA 0.603 55.319 54.840 -0.206 0.000 0.870 409 L CB 0.311 42.259 42.059 -0.184 0.000 1.154 409 L HN -0.094 nan 8.230 nan 0.000 0.462 410 I N 7.083 127.537 120.570 -0.194 0.000 2.410 410 I HA 0.369 4.535 4.170 -0.006 0.000 0.286 410 I C -0.728 175.384 176.117 -0.009 0.000 1.009 410 I CA -0.296 60.949 61.300 -0.091 0.000 1.111 410 I CB 1.362 39.312 38.000 -0.084 0.000 1.262 410 I HN 0.503 nan 8.210 nan 0.000 0.443 411 I N 5.254 125.886 120.570 0.103 0.000 2.583 411 I HA 0.303 4.469 4.170 -0.006 0.000 0.276 411 I C -0.998 175.191 176.117 0.119 0.000 1.089 411 I CA -0.544 60.884 61.300 0.212 0.000 1.103 411 I CB 0.995 39.150 38.000 0.259 0.000 1.209 411 I HN 0.406 nan 8.210 nan 0.000 0.484 412 D N 3.629 124.088 120.400 0.098 0.000 2.332 412 D HA 0.621 5.257 4.640 -0.006 0.000 0.252 412 D C 1.082 177.413 176.300 0.052 0.000 1.050 412 D CA 0.301 54.336 54.000 0.059 0.000 0.970 412 D CB 2.174 42.998 40.800 0.040 0.000 1.141 412 D HN 0.736 nan 8.370 nan 0.000 0.485 413 G N -0.181 108.637 108.800 0.029 0.000 2.339 413 G HA2 -0.187 3.769 3.960 -0.006 0.000 0.209 413 G HA3 -0.187 3.769 3.960 -0.006 0.000 0.209 413 G C 0.258 175.160 174.900 0.004 0.000 1.015 413 G CA 0.275 45.384 45.100 0.015 0.000 0.635 413 G HN 0.621 nan 8.290 nan 0.000 0.499 414 I N -2.155 118.423 120.570 0.014 0.000 3.042 414 I HA 0.818 4.985 4.170 -0.006 0.000 0.310 414 I C -0.397 175.731 176.117 0.018 0.000 1.117 414 I CA -1.590 59.715 61.300 0.008 0.000 1.003 414 I CB 1.752 39.757 38.000 0.009 0.000 1.228 414 I HN -0.069 nan 8.210 nan 0.000 0.443 415 K N 1.563 121.968 120.400 0.009 0.000 2.144 415 K HA 0.621 4.937 4.320 -0.006 0.000 0.270 415 K C -0.307 176.311 176.600 0.030 0.000 1.005 415 K CA -0.436 55.856 56.287 0.009 0.000 0.932 415 K CB 1.614 34.106 32.500 -0.014 0.000 1.021 415 K HN 0.896 nan 8.250 nan 0.000 0.462 416 T N -1.993 112.585 114.554 0.039 0.000 2.778 416 T HA 0.209 4.555 4.350 -0.006 0.000 0.293 416 T C 0.103 174.840 174.700 0.062 0.000 1.144 416 T CA -0.983 61.156 62.100 0.065 0.000 1.010 416 T CB 0.912 69.836 68.868 0.094 0.000 1.325 416 T HN 0.602 nan 8.240 nan 0.000 0.515 417 N N 0.373 119.124 118.700 0.086 0.000 2.276 417 N HA 0.081 4.817 4.740 -0.006 0.000 0.212 417 N C 1.446 177.004 175.510 0.080 0.000 1.127 417 N CA -0.177 52.928 53.050 0.092 0.000 0.834 417 N CB -0.519 38.042 38.487 0.124 0.000 1.014 417 N HN 0.380 nan 8.380 nan 0.000 0.491 418 V N 1.267 121.228 119.914 0.078 0.000 2.231 418 V HA -0.303 3.813 4.120 -0.006 0.000 0.250 418 V C 1.841 177.964 176.094 0.049 0.000 1.058 418 V CA 2.292 64.633 62.300 0.068 0.000 1.022 418 V CB -0.473 31.388 31.823 0.064 0.000 0.640 418 V HN 0.277 nan 8.190 nan 0.000 0.445 419 D N -0.430 119.994 120.400 0.041 0.000 2.149 419 D HA -0.156 4.480 4.640 -0.006 0.000 0.198 419 D C 1.953 178.275 176.300 0.037 0.000 0.990 419 D CA 1.272 55.291 54.000 0.032 0.000 0.839 419 D CB -0.301 40.513 40.800 0.022 0.000 0.948 419 D HN 0.376 nan 8.370 nan 0.000 0.460 420 L N 0.961 122.215 121.223 0.051 0.000 2.046 420 L HA -0.160 4.176 4.340 -0.006 0.000 0.208 420 L C 2.018 178.907 176.870 0.032 0.000 1.077 420 L CA 1.624 56.501 54.840 0.061 0.000 0.747 420 L CB -0.479 41.647 42.059 0.111 0.000 0.896 420 L HN -0.107 nan 8.230 nan 0.000 0.432 421 Q N -0.233 119.584 119.800 0.028 0.000 2.084 421 Q HA -0.149 4.187 4.340 -0.006 0.000 0.202 421 Q C 2.403 178.397 176.000 -0.011 0.000 0.978 421 Q CA 2.035 57.837 55.803 -0.003 0.000 0.844 421 Q CB -0.381 28.369 28.738 0.020 0.000 0.898 421 Q HN 0.598 nan 8.270 nan 0.000 0.426 422 I N 0.598 121.177 120.570 0.015 0.000 2.151 422 I HA -0.331 3.836 4.170 -0.006 0.000 0.243 422 I C 2.558 178.688 176.117 0.022 0.000 1.080 422 I CA 1.362 62.675 61.300 0.021 0.000 1.339 422 I CB -0.199 37.816 38.000 0.026 0.000 1.039 422 I HN 0.164 nan 8.210 nan 0.000 0.409 423 R N 0.484 120.998 120.500 0.023 0.000 2.081 423 R HA -0.128 4.208 4.340 -0.006 0.000 0.235 423 R C 2.329 178.645 176.300 0.027 0.000 1.131 423 R CA 1.486 57.606 56.100 0.033 0.000 0.960 423 R CB -0.465 29.859 30.300 0.039 0.000 0.856 423 R HN 0.370 nan 8.270 nan 0.000 0.436 424 I N 0.660 121.217 120.570 -0.021 0.000 2.208 424 I HA -0.306 3.861 4.170 -0.006 0.000 0.245 424 I C 2.355 178.371 176.117 -0.168 0.000 1.097 424 I CA 1.177 62.410 61.300 -0.112 0.000 1.363 424 I CB -0.277 37.590 38.000 -0.222 0.000 1.051 424 I HN 0.148 nan 8.210 nan 0.000 0.413 425 M N 0.119 119.660 119.600 -0.098 0.000 2.175 425 M HA -0.128 4.348 4.480 -0.006 0.000 0.264 425 M C 1.684 178.080 176.300 0.159 0.000 1.063 425 M CA 1.492 56.824 55.300 0.054 0.000 1.119 425 M CB -1.429 31.211 32.600 0.066 0.000 1.377 425 M HN 0.246 nan 8.290 nan 0.000 0.415 426 N N 1.024 119.783 118.700 0.099 0.000 2.571 426 N HA -0.059 4.677 4.740 -0.006 0.000 0.189 426 N C 0.215 175.799 175.510 0.124 0.000 1.154 426 N CA 0.322 53.433 53.050 0.101 0.000 0.907 426 N CB -0.203 38.325 38.487 0.069 0.000 0.977 426 N HN 0.411 nan 8.380 nan 0.000 0.449 427 D N 1.401 121.900 120.400 0.165 0.000 2.343 427 D HA -0.033 4.603 4.640 -0.006 0.000 0.255 427 D C 1.020 177.430 176.300 0.183 0.000 1.187 427 D CA -0.047 54.065 54.000 0.186 0.000 0.875 427 D CB 1.170 42.107 40.800 0.227 0.000 1.136 427 D HN 0.350 nan 8.370 nan 0.000 0.469 428 E N 3.378 123.654 120.200 0.127 0.000 2.274 428 E HA -0.179 4.168 4.350 -0.006 0.000 0.194 428 E C 0.667 177.299 176.600 0.054 0.000 0.996 428 E CA 0.452 56.902 56.400 0.083 0.000 0.840 428 E CB 0.034 29.772 29.700 0.063 0.000 0.772 428 E HN 0.351 nan 8.360 nan 0.000 0.491 429 N N 0.736 119.453 118.700 0.027 0.000 2.171 429 N HA -0.098 4.638 4.740 -0.006 0.000 0.184 429 N C 1.536 176.995 175.510 -0.085 0.000 1.021 429 N CA 0.923 53.912 53.050 -0.103 0.000 0.854 429 N CB -0.443 37.852 38.487 -0.321 0.000 0.994 429 N HN 0.258 nan 8.380 nan 0.000 0.426 430 F N 1.948 121.799 119.950 -0.164 0.000 2.234 430 F HA -0.104 4.419 4.527 -0.007 0.000 0.299 430 F C 2.406 178.186 175.800 -0.034 0.000 1.087 430 F CA 1.126 59.070 58.000 -0.093 0.000 1.340 430 F CB 0.055 39.032 39.000 -0.038 0.000 1.031 430 F HN -0.017 nan 8.300 nan 0.000 0.500 431 Q N -0.748 119.001 119.800 -0.086 0.000 2.119 431 Q HA -0.247 4.089 4.340 -0.006 0.000 0.201 431 Q C 2.301 178.193 176.000 -0.180 0.000 0.972 431 Q CA 1.574 57.280 55.803 -0.162 0.000 0.847 431 Q CB -0.430 28.305 28.738 -0.005 0.000 0.903 431 Q HN 0.562 nan 8.270 nan 0.000 0.433 432 H N -0.571 118.391 119.070 -0.181 0.000 2.357 432 H HA 0.001 4.553 4.556 -0.006 0.000 0.301 432 H C 0.519 175.727 175.328 -0.201 0.000 1.082 432 H CA 1.551 57.506 56.048 -0.155 0.000 1.342 432 H CB 0.176 29.875 29.762 -0.105 0.000 1.389 432 H HN 0.292 nan 8.280 nan 0.000 0.511 433 G N -1.919 106.772 108.800 -0.182 0.000 2.629 433 G HA2 0.129 4.085 3.960 -0.006 0.000 0.686 433 G HA3 0.129 4.085 3.960 -0.006 0.000 0.686 433 G C 0.553 175.437 174.900 -0.027 0.000 1.232 433 G CA 0.175 45.137 45.100 -0.231 0.000 0.803 433 G HN 1.028 nan 8.290 nan 0.000 0.638 434 G N -0.957 107.835 108.800 -0.012 0.000 2.160 434 G HA2 0.200 4.156 3.960 -0.006 0.000 0.244 434 G HA3 0.200 4.156 3.960 -0.006 0.000 0.244 434 G C 0.954 175.899 174.900 0.075 0.000 1.022 434 G CA 1.382 46.520 45.100 0.062 0.000 0.741 434 G HN 2.796 nan 8.290 nan 0.000 0.508 435 T N -1.114 113.462 114.554 0.037 0.000 2.860 435 T HA 0.488 4.834 4.350 -0.006 0.000 0.299 435 T C 0.684 175.447 174.700 0.104 0.000 1.045 435 T CA 0.162 62.266 62.100 0.008 0.000 1.071 435 T CB 1.290 70.036 68.868 -0.203 0.000 0.985 435 T HN 1.016 nan 8.240 nan 0.000 0.537 436 N N 0.681 119.468 118.700 0.146 0.000 2.463 436 N HA 0.231 4.967 4.740 -0.006 0.000 0.270 436 N C 1.014 176.593 175.510 0.115 0.000 1.205 436 N CA -0.948 52.186 53.050 0.140 0.000 0.974 436 N CB 0.154 38.737 38.487 0.160 0.000 1.197 436 N HN 0.846 nan 8.380 nan 0.000 0.504 437 I N -3.179 117.379 120.570 -0.019 0.000 3.241 437 I HA -0.054 4.112 4.170 -0.006 0.000 0.280 437 I C 0.265 176.257 176.117 -0.209 0.000 1.320 437 I CA 0.922 62.159 61.300 -0.104 0.000 1.413 437 I CB -0.427 37.500 38.000 -0.122 0.000 1.060 437 I HN 0.462 nan 8.210 nan 0.000 0.500 438 H N -1.042 118.101 119.070 0.121 0.000 2.654 438 H HA 0.031 4.584 4.556 -0.006 0.000 0.264 438 H C 1.537 176.909 175.328 0.072 0.000 0.954 438 H CA 0.584 56.682 56.048 0.084 0.000 1.199 438 H CB -0.277 29.532 29.762 0.078 0.000 1.446 438 H HN 0.455 nan 8.280 nan 0.000 0.516 439 Y N 2.123 122.496 120.300 0.121 0.000 2.114 439 Y HA -0.286 4.260 4.550 -0.006 0.000 0.282 439 Y C 2.463 178.398 175.900 0.058 0.000 1.165 439 Y CA 1.334 59.490 58.100 0.094 0.000 1.148 439 Y CB -0.378 38.138 38.460 0.093 0.000 0.972 439 Y HN 0.089 nan 8.280 nan 0.000 0.504 440 L N 0.850 122.105 121.223 0.052 0.000 2.012 440 L HA -0.236 4.100 4.340 -0.006 0.000 0.210 440 L C 2.137 178.924 176.870 -0.138 0.000 1.073 440 L CA 2.250 57.060 54.840 -0.049 0.000 0.748 440 L CB -0.971 41.082 42.059 -0.009 0.000 0.891 440 L HN 0.356 nan 8.230 nan 0.000 0.431 441 E N -0.845 119.294 120.200 -0.102 0.000 2.106 441 E HA -0.225 4.121 4.350 -0.006 0.000 0.192 441 E C 2.131 178.669 176.600 -0.104 0.000 0.984 441 E CA 1.187 57.530 56.400 -0.096 0.000 0.806 441 E CB -0.027 29.635 29.700 -0.063 0.000 0.750 441 E HN 0.500 nan 8.360 nan 0.000 0.458 442 K N 0.764 121.081 120.400 -0.138 0.000 2.097 442 K HA -0.137 4.180 4.320 -0.006 0.000 0.205 442 K C 2.143 178.609 176.600 -0.224 0.000 1.050 442 K CA 0.888 57.079 56.287 -0.161 0.000 0.938 442 K CB -0.014 32.391 32.500 -0.158 0.000 0.718 442 K HN -0.065 nan 8.250 nan 0.000 0.442 443 K N 1.214 121.392 120.400 -0.369 0.000 2.148 443 K HA -0.079 4.237 4.320 -0.006 0.000 0.204 443 K C 1.783 178.308 176.600 -0.124 0.000 1.050 443 K CA 0.938 57.044 56.287 -0.302 0.000 0.942 443 K CB 0.099 32.359 32.500 -0.400 0.000 0.724 443 K HN 0.090 nan 8.250 nan 0.000 0.446 444 L N -0.241 120.927 121.223 -0.092 0.000 2.418 444 L HA 0.040 4.377 4.340 -0.006 0.000 0.218 444 L C 2.281 179.148 176.870 -0.006 0.000 1.125 444 L CA 0.527 55.358 54.840 -0.015 0.000 0.835 444 L CB -0.134 41.939 42.059 0.025 0.000 0.953 444 L HN 0.326 nan 8.230 nan 0.000 0.454 445 G N 0.458 109.237 108.800 -0.035 0.000 2.424 445 G HA2 -0.007 3.950 3.960 -0.006 0.000 0.214 445 G HA3 -0.007 3.950 3.960 -0.006 0.000 0.214 445 G C 0.942 175.829 174.900 -0.022 0.000 1.202 445 G CA -0.009 45.077 45.100 -0.023 0.000 0.793 445 G HN 0.046 nan 8.290 nan 0.000 0.534 446 L N 0.000 121.201 121.223 -0.036 0.000 2.949 446 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 446 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 446 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 446 L HN 0.000 nan 8.230 nan 0.000 0.502