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 1b7h_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADVPAGVQLA DKQTLVRNNG SEVQSLDPHK IEGVPESNVS RDLFEGLLIS DATA SEQUENCE DVEGHPSPGV AEKWENKDFK VWTFHLRENA KWSDGTPVTA HDFVYSWQRL DATA SEQUENCE ADPNTASPYA SYLQYGHIAN IDDIIAGKKP ATDLGVKALD DHTFEVTLSE DATA SEQUENCE PVPYFYKLLV HPSVSPVPKS AVEKFGDKWT QPANIVTNGA YKLKNWVVNE DATA SEQUENCE RIVLERNPQY WDNAKTVINQ VTYLPISSEV TDVNRYRSGE IDMTYNNMPI DATA SEQUENCE ELFQKLKKEI PNEVRVDPYL cTYYYEINNQ KAPFNDVRVR TALKLALDRD DATA SEQUENCE IIVNKVKNQG DLPAYSYTPP YTDGAKLVEP EWFKWSQQKR NEEAKKLLAE DATA SEQUENCE AGFTADKPLT FDLLYNTSDL HKKLAIAVAS IWKKNLGVNV NLENQEWKTF DATA SEQUENCE LDTRHQGTFD VARAGWcADY NEPTSFLNTM LSDSSNNTAH YKSPAFDKLI DATA SEQUENCE ADTLKVADDT QRSELYAKAE QQLDKDSAIV PVYYYVNARL VKPWVGGYTG DATA SEQUENCE KDPLDNIYVK NLYIIKH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.637 177.584 0.088 0.000 1.274 1 A CA 0.000 52.120 52.037 0.138 0.000 0.836 1 A CB 0.000 19.134 19.000 0.224 0.000 0.831 2 D N 1.855 122.320 120.400 0.107 0.000 2.458 2 D HA 0.417 5.059 4.640 0.003 0.000 0.258 2 D C -0.290 176.005 176.300 -0.008 0.000 1.134 2 D CA 0.088 54.116 54.000 0.047 0.000 0.915 2 D CB 1.509 42.348 40.800 0.065 0.000 1.028 2 D HN 0.302 nan 8.370 nan 0.000 0.508 3 V N 3.421 123.241 119.914 -0.157 0.000 2.572 3 V HA 0.163 4.285 4.120 0.003 0.000 0.291 3 V C -1.765 174.205 176.094 -0.206 0.000 1.039 3 V CA -1.174 60.872 62.300 -0.424 0.000 1.055 3 V CB 0.548 32.039 31.823 -0.554 0.000 0.969 3 V HN 0.316 nan 8.190 nan 0.000 0.482 4 P HA 0.241 nan 4.420 nan 0.000 0.266 4 P C -0.240 177.026 177.300 -0.057 0.000 1.215 4 P CA -0.074 62.996 63.100 -0.050 0.000 0.763 4 P CB 0.381 32.089 31.700 0.013 0.000 0.806 5 A N 3.265 126.065 122.820 -0.033 0.000 2.566 5 A HA 0.407 4.729 4.320 0.003 0.000 0.245 5 A C 1.529 179.104 177.584 -0.015 0.000 1.056 5 A CA 0.980 53.001 52.037 -0.027 0.000 0.757 5 A CB -1.099 17.893 19.000 -0.014 0.000 0.979 5 A HN 0.872 nan 8.150 nan 0.000 0.508 6 G N 0.823 109.614 108.800 -0.016 0.000 2.436 6 G HA2 -0.039 3.922 3.960 0.003 0.000 0.204 6 G HA3 -0.039 3.922 3.960 0.003 0.000 0.204 6 G C 0.597 175.499 174.900 0.002 0.000 1.026 6 G CA 0.323 45.421 45.100 -0.002 0.000 0.658 6 G HN 2.307 nan 8.290 nan 0.000 0.499 7 V N 1.169 121.077 119.914 -0.009 0.000 2.686 7 V HA 0.704 4.825 4.120 0.003 0.000 0.295 7 V C 0.086 176.175 176.094 -0.008 0.000 1.055 7 V CA -0.124 62.181 62.300 0.008 0.000 1.050 7 V CB 1.357 33.196 31.823 0.027 0.000 0.984 7 V HN 0.440 nan 8.190 nan 0.000 0.482 8 Q N 4.659 124.473 119.800 0.024 0.000 2.257 8 Q HA 0.582 4.924 4.340 0.003 0.000 0.255 8 Q C -0.829 175.199 176.000 0.047 0.000 0.920 8 Q CA -0.433 55.383 55.803 0.022 0.000 0.927 8 Q CB 1.985 30.739 28.738 0.028 0.000 1.229 8 Q HN 0.796 nan 8.270 nan 0.000 0.433 9 L N 1.522 122.764 121.223 0.032 0.000 2.379 9 L HA 0.569 4.911 4.340 0.003 0.000 0.269 9 L C 0.373 177.279 176.870 0.060 0.000 1.084 9 L CA -0.774 54.109 54.840 0.072 0.000 0.802 9 L CB 0.971 43.062 42.059 0.053 0.000 1.175 9 L HN 0.649 nan 8.230 nan 0.000 0.448 10 A N 0.994 123.864 122.820 0.084 0.000 2.386 10 A HA 0.068 4.389 4.320 0.003 0.000 0.246 10 A C 0.601 178.187 177.584 0.004 0.000 1.089 10 A CA -0.189 51.860 52.037 0.020 0.000 0.790 10 A CB 0.154 19.159 19.000 0.007 0.000 1.042 10 A HN 0.848 nan 8.150 nan 0.000 0.497 11 D N -0.331 120.046 120.400 -0.038 0.000 2.103 11 D HA -0.011 4.630 4.640 0.003 0.000 0.199 11 D C 0.663 176.953 176.300 -0.017 0.000 0.978 11 D CA 1.501 55.483 54.000 -0.031 0.000 0.829 11 D CB 0.011 40.779 40.800 -0.053 0.000 0.981 11 D HN 0.519 nan 8.370 nan 0.000 0.464 12 K N 1.637 122.019 120.400 -0.030 0.000 2.262 12 K HA 0.091 4.413 4.320 0.003 0.000 0.282 12 K C -0.587 176.023 176.600 0.016 0.000 1.066 12 K CA -0.147 56.131 56.287 -0.015 0.000 0.901 12 K CB 0.732 33.207 32.500 -0.041 0.000 1.089 12 K HN -0.306 nan 8.250 nan 0.000 0.476 13 Q N 3.666 123.489 119.800 0.039 0.000 2.730 13 Q HA 0.173 4.514 4.340 0.003 0.000 0.244 13 Q C -0.842 175.197 176.000 0.066 0.000 1.176 13 Q CA -0.178 55.668 55.803 0.071 0.000 1.024 13 Q CB 0.924 29.714 28.738 0.087 0.000 1.215 13 Q HN 0.853 nan 8.270 nan 0.000 0.542 14 T N -1.355 113.229 114.554 0.050 0.000 2.893 14 T HA 0.770 5.122 4.350 0.003 0.000 0.291 14 T C -0.651 174.064 174.700 0.025 0.000 1.028 14 T CA -0.881 61.234 62.100 0.027 0.000 0.995 14 T CB 1.840 70.714 68.868 0.010 0.000 1.051 14 T HN 0.230 nan 8.240 nan 0.000 0.470 15 L N 2.160 123.368 121.223 -0.024 0.000 2.422 15 L HA 0.836 5.177 4.340 0.003 0.000 0.264 15 L C -1.626 175.172 176.870 -0.120 0.000 0.984 15 L CA -0.723 54.085 54.840 -0.054 0.000 0.819 15 L CB 2.369 44.368 42.059 -0.099 0.000 1.330 15 L HN 0.710 nan 8.230 nan 0.000 0.410 16 V N 4.942 124.793 119.914 -0.104 0.000 2.483 16 V HA 0.642 4.763 4.120 0.003 0.000 0.297 16 V C -0.461 175.533 176.094 -0.167 0.000 1.027 16 V CA -0.522 61.697 62.300 -0.135 0.000 0.855 16 V CB 1.801 33.588 31.823 -0.059 0.000 0.995 16 V HN 0.746 nan 8.190 nan 0.000 0.424 17 R N 2.956 123.291 120.500 -0.275 0.000 2.599 17 R HA 0.467 4.809 4.340 0.003 0.000 0.295 17 R C -0.645 175.591 176.300 -0.107 0.000 0.963 17 R CA -0.881 55.080 56.100 -0.232 0.000 0.883 17 R CB 1.931 31.981 30.300 -0.417 0.000 1.171 17 R HN 0.673 nan 8.270 nan 0.000 0.450 18 N N 0.663 119.353 118.700 -0.016 0.000 2.530 18 N HA 0.020 4.761 4.740 0.003 0.000 0.277 18 N C -0.078 175.495 175.510 0.104 0.000 1.168 18 N CA 0.048 53.118 53.050 0.033 0.000 0.979 18 N CB 0.808 39.319 38.487 0.040 0.000 1.141 18 N HN 0.515 nan 8.380 nan 0.000 0.459 19 N N 0.923 119.633 118.700 0.017 0.000 2.241 19 N HA 0.234 4.976 4.740 0.003 0.000 0.238 19 N C 0.692 175.856 175.510 -0.576 0.000 1.244 19 N CA 0.540 53.559 53.050 -0.052 0.000 0.880 19 N CB 0.197 38.717 38.487 0.054 0.000 1.179 19 N HN 0.747 nan 8.380 nan 0.000 0.513 20 G N -0.145 108.193 108.800 -0.770 0.000 2.609 20 G HA2 -0.318 3.643 3.960 0.003 0.000 0.235 20 G HA3 -0.318 3.643 3.960 0.003 0.000 0.235 20 G C 0.139 174.651 174.900 -0.647 0.000 1.177 20 G CA 0.801 45.221 45.100 -1.132 0.000 0.707 20 G HN 1.052 nan 8.290 nan 0.000 0.513 21 S N -1.070 114.321 115.700 -0.515 0.000 2.636 21 S HA 0.567 5.039 4.470 0.003 0.000 0.266 21 S C -1.052 173.458 174.600 -0.150 0.000 1.147 21 S CA 0.173 58.191 58.200 -0.304 0.000 0.815 21 S CB 2.119 65.082 63.200 -0.396 0.000 1.119 21 S HN 1.099 nan 8.310 nan 0.000 0.470 22 E N 1.602 121.806 120.200 0.006 0.000 2.290 22 E HA 0.424 4.776 4.350 0.003 0.000 0.277 22 E C 0.343 177.041 176.600 0.162 0.000 1.035 22 E CA -0.590 55.867 56.400 0.096 0.000 0.873 22 E CB 0.665 30.448 29.700 0.139 0.000 1.029 22 E HN 0.875 nan 8.360 nan 0.000 0.419 23 V N 2.640 122.628 119.914 0.123 0.000 3.139 23 V HA -0.052 4.070 4.120 0.003 0.000 0.307 23 V C 1.122 177.345 176.094 0.215 0.000 1.095 23 V CA 0.087 62.467 62.300 0.134 0.000 1.160 23 V CB 0.767 32.570 31.823 -0.033 0.000 1.003 23 V HN 0.876 nan 8.190 nan 0.000 0.489 24 Q N 1.398 121.320 119.800 0.203 0.000 2.079 24 Q HA 0.072 4.414 4.340 0.003 0.000 0.200 24 Q C 1.088 177.172 176.000 0.139 0.000 0.974 24 Q CA 1.698 57.586 55.803 0.142 0.000 0.840 24 Q CB 0.198 28.984 28.738 0.080 0.000 0.898 24 Q HN 1.000 nan 8.270 nan 0.000 0.430 25 S N -2.506 113.258 115.700 0.106 0.000 2.643 25 S HA 0.310 4.781 4.470 0.003 0.000 0.266 25 S C -0.972 173.586 174.600 -0.069 0.000 1.130 25 S CA -0.779 57.471 58.200 0.084 0.000 0.817 25 S CB 0.232 63.454 63.200 0.037 0.000 1.107 25 S HN 0.162 nan 8.310 nan 0.000 0.471 26 L N 1.179 122.306 121.223 -0.159 0.000 2.858 26 L HA 0.394 4.735 4.340 0.003 0.000 0.251 26 L C 0.069 176.792 176.870 -0.244 0.000 1.149 26 L CA -0.100 54.587 54.840 -0.256 0.000 0.955 26 L CB 0.371 42.197 42.059 -0.388 0.000 1.289 26 L HN 0.591 nan 8.230 nan 0.000 0.542 27 D N 1.715 121.972 120.400 -0.239 0.000 2.325 27 D HA 0.100 4.741 4.640 0.003 0.000 0.251 27 D C -1.638 174.574 176.300 -0.147 0.000 1.196 27 D CA -1.919 51.984 54.000 -0.162 0.000 0.866 27 D CB 1.851 42.671 40.800 0.034 0.000 1.101 27 D HN -0.117 nan 8.370 nan 0.000 0.476 28 P HA -0.155 nan 4.420 nan 0.000 0.217 28 P C 0.505 177.750 177.300 -0.091 0.000 1.148 28 P CA 1.427 64.351 63.100 -0.293 0.000 0.834 28 P CB -0.009 31.417 31.700 -0.457 0.000 0.783 29 H N -1.531 117.529 119.070 -0.017 0.000 2.551 29 H HA 0.130 4.688 4.556 0.003 0.000 0.266 29 H C 1.161 176.508 175.328 0.031 0.000 0.977 29 H CA 0.194 56.248 56.048 0.010 0.000 1.163 29 H CB 0.202 29.977 29.762 0.022 0.000 1.381 29 H HN 0.013 nan 8.280 nan 0.000 0.581 30 K N 0.964 121.438 120.400 0.122 0.000 2.387 30 K HA 0.190 4.512 4.320 0.003 0.000 0.203 30 K C 0.306 176.943 176.600 0.062 0.000 1.030 30 K CA 0.040 56.376 56.287 0.081 0.000 1.099 30 K CB 0.854 33.393 32.500 0.064 0.000 0.863 30 K HN 0.372 nan 8.250 nan 0.000 0.529 31 I N -1.288 119.325 120.570 0.072 0.000 2.707 31 I HA 0.296 4.468 4.170 0.003 0.000 0.309 31 I C 0.735 176.973 176.117 0.201 0.000 1.001 31 I CA -0.556 60.792 61.300 0.080 0.000 1.129 31 I CB 1.498 39.499 38.000 0.001 0.000 1.308 31 I HN -0.016 nan 8.210 nan 0.000 0.466 32 E N 2.071 122.403 120.200 0.221 0.000 2.679 32 E HA 0.291 4.643 4.350 0.003 0.000 0.221 32 E C 0.422 177.198 176.600 0.294 0.000 0.928 32 E CA -0.290 56.341 56.400 0.386 0.000 1.296 32 E CB 0.767 30.624 29.700 0.261 0.000 1.235 32 E HN 0.809 nan 8.360 nan 0.000 0.622 33 G N 0.778 109.723 108.800 0.242 0.000 2.705 33 G HA2 0.387 4.348 3.960 0.003 0.000 0.299 33 G HA3 0.387 4.348 3.960 0.003 0.000 0.299 33 G C 0.790 175.786 174.900 0.160 0.000 1.315 33 G CA -0.405 44.885 45.100 0.316 0.000 1.045 33 G HN -0.053 nan 8.290 nan 0.000 0.517 34 V N 1.037 121.044 119.914 0.156 0.000 2.307 34 V HA -0.071 4.050 4.120 0.003 0.000 0.245 34 V C -0.130 175.988 176.094 0.040 0.000 1.045 34 V CA 2.096 64.432 62.300 0.060 0.000 1.024 34 V CB -0.836 31.041 31.823 0.090 0.000 0.651 34 V HN 0.478 nan 8.190 nan 0.000 0.449 35 P HA -0.129 nan 4.420 nan 0.000 0.214 35 P C 1.505 178.737 177.300 -0.115 0.000 1.163 35 P CA 1.330 64.366 63.100 -0.107 0.000 0.883 35 P CB -0.001 31.534 31.700 -0.276 0.000 0.788 36 E N -0.651 119.536 120.200 -0.022 0.000 2.085 36 E HA -0.127 4.224 4.350 0.003 0.000 0.194 36 E C 2.051 178.562 176.600 -0.148 0.000 0.994 36 E CA 1.613 57.971 56.400 -0.070 0.000 0.801 36 E CB -1.083 28.629 29.700 0.021 0.000 0.743 36 E HN 0.168 nan 8.360 nan 0.000 0.453 37 S N 0.560 116.177 115.700 -0.138 0.000 2.461 37 S HA -0.005 4.467 4.470 0.003 0.000 0.228 37 S C 1.446 175.909 174.600 -0.228 0.000 1.005 37 S CA 0.317 58.393 58.200 -0.207 0.000 0.942 37 S CB -0.128 62.934 63.200 -0.229 0.000 0.776 37 S HN 0.238 nan 8.310 nan 0.000 0.514 38 N N 1.681 120.252 118.700 -0.215 0.000 2.120 38 N HA -0.044 4.698 4.740 0.003 0.000 0.188 38 N C 1.710 176.955 175.510 -0.443 0.000 1.024 38 N CA 0.951 53.851 53.050 -0.251 0.000 0.852 38 N CB -0.561 37.837 38.487 -0.148 0.000 1.003 38 N HN 0.226 nan 8.380 nan 0.000 0.424 39 V N 0.377 119.949 119.914 -0.571 0.000 2.323 39 V HA -0.131 3.991 4.120 0.003 0.000 0.244 39 V C 2.478 178.381 176.094 -0.318 0.000 1.041 39 V CA 1.483 63.402 62.300 -0.635 0.000 1.025 39 V CB -0.750 30.701 31.823 -0.619 0.000 0.656 39 V HN 0.285 nan 8.190 nan 0.000 0.451 40 S N -0.356 115.218 115.700 -0.211 0.000 2.374 40 S HA -0.240 4.231 4.470 0.003 0.000 0.227 40 S C 2.162 176.742 174.600 -0.032 0.000 1.037 40 S CA 1.691 59.867 58.200 -0.040 0.000 1.024 40 S CB -0.280 62.873 63.200 -0.078 0.000 0.861 40 S HN 0.543 nan 8.310 nan 0.000 0.456 41 R N 0.444 120.850 120.500 -0.157 0.000 2.152 41 R HA -0.045 4.296 4.340 0.003 0.000 0.232 41 R C 1.445 177.716 176.300 -0.049 0.000 1.117 41 R CA 1.448 57.440 56.100 -0.180 0.000 0.981 41 R CB -0.279 29.660 30.300 -0.602 0.000 0.870 41 R HN 0.433 nan 8.270 nan 0.000 0.451 42 D N 0.115 120.476 120.400 -0.065 0.000 2.289 42 D HA -0.016 4.626 4.640 0.003 0.000 0.207 42 D C 1.803 178.105 176.300 0.004 0.000 0.966 42 D CA 0.788 54.817 54.000 0.047 0.000 0.868 42 D CB 0.255 41.038 40.800 -0.028 0.000 0.943 42 D HN 0.207 nan 8.370 nan 0.000 0.514 43 L N -1.259 119.895 121.223 -0.115 0.000 2.316 43 L HA 0.154 4.496 4.340 0.003 0.000 0.207 43 L C 0.157 176.680 176.870 -0.579 0.000 1.070 43 L CA 0.429 55.053 54.840 -0.360 0.000 0.820 43 L CB 0.248 42.023 42.059 -0.473 0.000 0.992 43 L HN -0.152 nan 8.230 nan 0.000 0.466 44 F N -0.355 119.619 119.950 0.039 0.000 2.520 44 F HA 0.389 4.917 4.527 0.003 0.000 0.322 44 F C 0.042 175.888 175.800 0.076 0.000 1.103 44 F CA -0.679 57.362 58.000 0.069 0.000 0.926 44 F CB 1.846 40.894 39.000 0.080 0.000 1.154 44 F HN -0.204 nan 8.300 nan 0.000 0.453 45 E N 1.716 122.061 120.200 0.242 0.000 2.191 45 E HA 0.574 4.926 4.350 0.003 0.000 0.263 45 E C -0.205 176.579 176.600 0.307 0.000 0.881 45 E CA -0.541 56.019 56.400 0.267 0.000 0.757 45 E CB 1.502 31.383 29.700 0.302 0.000 1.147 45 E HN 0.810 nan 8.360 nan 0.000 0.414 46 G N 2.818 111.810 108.800 0.321 0.000 2.509 46 G HA2 0.150 4.112 3.960 0.003 0.000 0.269 46 G HA3 0.150 4.112 3.960 0.003 0.000 0.269 46 G C 0.864 175.905 174.900 0.235 0.000 1.416 46 G CA -0.498 44.854 45.100 0.419 0.000 1.052 46 G HN 0.592 nan 8.290 nan 0.000 0.542 47 L N -1.336 119.851 121.223 -0.060 0.000 2.012 47 L HA 0.042 4.384 4.340 0.003 0.000 0.210 47 L C 0.565 177.332 176.870 -0.172 0.000 1.073 47 L CA 0.854 55.486 54.840 -0.347 0.000 0.748 47 L CB -0.516 41.104 42.059 -0.733 0.000 0.891 47 L HN 0.104 nan 8.230 nan 0.000 0.431 48 L N -1.182 119.962 121.223 -0.131 0.000 2.323 48 L HA 0.553 4.895 4.340 0.003 0.000 0.265 48 L C -0.356 176.559 176.870 0.074 0.000 1.012 48 L CA -0.402 54.398 54.840 -0.068 0.000 0.820 48 L CB 2.094 44.049 42.059 -0.174 0.000 1.334 48 L HN -0.038 nan 8.230 nan 0.000 0.427 49 I N -3.013 117.629 120.570 0.120 0.000 3.145 49 I HA 0.692 4.864 4.170 0.003 0.000 0.313 49 I C -0.573 175.623 176.117 0.132 0.000 1.122 49 I CA -0.673 60.710 61.300 0.137 0.000 0.987 49 I CB 2.331 40.303 38.000 -0.046 0.000 1.236 49 I HN 0.359 nan 8.210 nan 0.000 0.453 50 S N 1.870 117.682 115.700 0.186 0.000 2.562 50 S HA 0.276 4.747 4.470 0.003 0.000 0.275 50 S C -0.564 174.088 174.600 0.088 0.000 1.281 50 S CA -0.578 57.739 58.200 0.195 0.000 1.045 50 S CB 0.872 64.243 63.200 0.285 0.000 0.962 50 S HN 0.804 nan 8.310 nan 0.000 0.503 51 D N 0.376 120.848 120.400 0.121 0.000 2.451 51 D HA 0.098 4.740 4.640 0.003 0.000 0.259 51 D C 1.554 177.903 176.300 0.081 0.000 1.201 51 D CA -0.729 53.327 54.000 0.095 0.000 1.028 51 D CB -0.099 40.795 40.800 0.157 0.000 1.095 51 D HN 0.274 nan 8.370 nan 0.000 0.539 52 V N -2.922 117.035 119.914 0.071 0.000 3.026 52 V HA -0.091 4.030 4.120 0.003 0.000 0.265 52 V C 1.237 177.320 176.094 -0.018 0.000 1.121 52 V CA 1.575 63.901 62.300 0.042 0.000 1.142 52 V CB -1.134 30.719 31.823 0.049 0.000 0.730 52 V HN 0.565 nan 8.190 nan 0.000 0.503 53 E N 0.225 120.399 120.200 -0.043 0.000 2.465 53 E HA 0.408 4.759 4.350 0.003 0.000 0.195 53 E C 1.531 177.938 176.600 -0.321 0.000 1.028 53 E CA 0.442 56.748 56.400 -0.156 0.000 0.899 53 E CB 0.321 29.951 29.700 -0.116 0.000 1.032 53 E HN 0.793 nan 8.360 nan 0.000 0.468 54 G N 1.383 110.077 108.800 -0.177 0.000 2.157 54 G HA2 -0.230 3.731 3.960 0.003 0.000 0.248 54 G HA3 -0.230 3.731 3.960 0.003 0.000 0.248 54 G C -0.044 174.784 174.900 -0.120 0.000 0.979 54 G CA -0.107 44.914 45.100 -0.130 0.000 0.650 54 G HN 0.338 nan 8.290 nan 0.000 0.529 55 H N 0.881 120.033 119.070 0.137 0.000 2.511 55 H HA 0.386 4.943 4.556 0.003 0.000 0.346 55 H C -2.286 173.162 175.328 0.200 0.000 1.128 55 H CA -1.836 54.314 56.048 0.170 0.000 1.342 55 H CB 0.952 30.823 29.762 0.183 0.000 1.470 55 H HN 0.099 nan 8.280 nan 0.000 0.546 56 P HA 0.074 nan 4.420 nan 0.000 0.267 56 P C -0.464 177.087 177.300 0.417 0.000 1.205 56 P CA 0.299 63.608 63.100 0.349 0.000 0.765 56 P CB 0.770 32.715 31.700 0.408 0.000 0.828 57 S N 3.455 119.367 115.700 0.353 0.000 2.685 57 S HA 0.620 5.091 4.470 0.003 0.000 0.282 57 S C -2.828 172.014 174.600 0.402 0.000 1.159 57 S CA -1.523 56.914 58.200 0.395 0.000 0.833 57 S CB 1.197 64.561 63.200 0.273 0.000 1.151 57 S HN 0.219 nan 8.310 nan 0.000 0.485 58 P HA 0.284 nan 4.420 nan 0.000 0.271 58 P C -0.032 177.442 177.300 0.290 0.000 1.226 58 P CA 0.215 63.569 63.100 0.424 0.000 0.765 58 P CB 0.481 32.377 31.700 0.327 0.000 0.835 59 G N 1.497 110.418 108.800 0.201 0.000 3.110 59 G HA2 0.110 4.071 3.960 0.003 0.000 0.207 59 G HA3 0.110 4.071 3.960 0.003 0.000 0.207 59 G C 0.975 175.947 174.900 0.121 0.000 1.841 59 G CA -0.223 45.027 45.100 0.250 0.000 0.751 59 G HN 0.254 nan 8.290 nan 0.000 0.771 60 V N 1.863 121.834 119.914 0.094 0.000 2.515 60 V HA 0.186 4.308 4.120 0.003 0.000 0.250 60 V C 1.791 177.826 176.094 -0.097 0.000 1.058 60 V CA 1.362 63.649 62.300 -0.022 0.000 1.064 60 V CB -0.619 31.279 31.823 0.125 0.000 0.675 60 V HN 0.588 nan 8.190 nan 0.000 0.461 61 A N 0.859 123.667 122.820 -0.020 0.000 2.302 61 A HA 0.303 4.625 4.320 0.003 0.000 0.295 61 A C 1.278 179.009 177.584 0.245 0.000 1.235 61 A CA -0.049 52.075 52.037 0.146 0.000 0.876 61 A CB 0.092 19.268 19.000 0.293 0.000 1.133 61 A HN 0.633 nan 8.150 nan 0.000 0.533 62 E N 2.747 123.035 120.200 0.146 0.000 2.250 62 E HA 0.028 4.380 4.350 0.003 0.000 0.192 62 E C 0.305 177.003 176.600 0.163 0.000 0.986 62 E CA 0.901 57.345 56.400 0.073 0.000 0.849 62 E CB -0.103 29.536 29.700 -0.101 0.000 0.797 62 E HN 0.667 nan 8.360 nan 0.000 0.482 63 K N -0.567 119.997 120.400 0.273 0.000 2.568 63 K HA 0.493 4.815 4.320 0.003 0.000 0.273 63 K C -1.794 175.038 176.600 0.387 0.000 0.951 63 K CA -1.009 55.340 56.287 0.103 0.000 0.854 63 K CB 0.878 33.343 32.500 -0.058 0.000 1.424 63 K HN 0.185 nan 8.250 nan 0.000 0.427 64 W N 0.088 121.458 121.300 0.117 0.000 3.047 64 W HA 0.765 5.427 4.660 0.003 0.000 0.341 64 W C -1.337 175.118 176.519 -0.106 0.000 1.225 64 W CA -0.624 56.667 57.345 -0.090 0.000 1.150 64 W CB 1.158 30.477 29.460 -0.234 0.000 1.470 64 W HN 0.613 nan 8.180 nan 0.000 0.578 65 E N 0.858 121.030 120.200 -0.045 0.000 2.445 65 E HA 0.494 4.846 4.350 0.003 0.000 0.273 65 E C -1.351 175.079 176.600 -0.282 0.000 0.961 65 E CA -1.163 55.158 56.400 -0.131 0.000 0.807 65 E CB 1.885 31.498 29.700 -0.146 0.000 1.362 65 E HN 0.528 nan 8.360 nan 0.000 0.453 66 N N -1.022 117.391 118.700 -0.478 0.000 2.329 66 N HA 0.557 5.298 4.740 0.003 0.000 0.282 66 N C -1.547 173.590 175.510 -0.621 0.000 1.198 66 N CA -1.061 51.477 53.050 -0.853 0.000 0.790 66 N CB 1.637 39.113 38.487 -1.684 0.000 1.579 66 N HN 0.170 nan 8.380 nan 0.000 0.475 67 K N 0.858 120.921 120.400 -0.562 0.000 2.389 67 K HA 0.330 4.652 4.320 0.003 0.000 0.261 67 K C -0.920 175.439 176.600 -0.402 0.000 1.014 67 K CA -0.242 55.804 56.287 -0.402 0.000 0.920 67 K CB 0.051 32.392 32.500 -0.266 0.000 1.149 67 K HN 0.647 nan 8.250 nan 0.000 0.444 68 D N 4.112 124.245 120.400 -0.444 0.000 3.059 68 D HA -0.272 4.369 4.640 0.003 0.000 0.220 68 D C -0.368 175.765 176.300 -0.277 0.000 1.169 68 D CA 1.462 55.242 54.000 -0.367 0.000 0.902 68 D CB -1.551 39.139 40.800 -0.184 0.000 1.116 68 D HN 0.821 nan 8.370 nan 0.000 0.417 69 F N -2.352 117.443 119.950 -0.258 0.000 2.953 69 F HA -0.313 4.215 4.527 0.003 0.000 0.292 69 F C 1.721 177.517 175.800 -0.006 0.000 0.747 69 F CA 1.425 59.331 58.000 -0.157 0.000 1.222 69 F CB -1.412 37.655 39.000 0.111 0.000 1.457 69 F HN 0.122 nan 8.300 nan 0.000 0.383 70 K N -0.277 120.085 120.400 -0.063 0.000 2.399 70 K HA 0.363 4.684 4.320 0.003 0.000 0.196 70 K C -0.032 176.546 176.600 -0.038 0.000 1.117 70 K CA 0.575 56.870 56.287 0.012 0.000 0.965 70 K CB 0.996 33.480 32.500 -0.026 0.000 0.983 70 K HN 0.014 nan 8.250 nan 0.000 0.531 71 V N 1.636 121.417 119.914 -0.222 0.000 2.409 71 V HA 0.282 4.404 4.120 0.003 0.000 0.290 71 V C -1.555 174.335 176.094 -0.340 0.000 1.017 71 V CA -0.766 61.431 62.300 -0.171 0.000 0.841 71 V CB 0.887 32.614 31.823 -0.160 0.000 1.003 71 V HN 0.166 nan 8.190 nan 0.000 0.426 72 W N 2.452 123.685 121.300 -0.112 0.000 2.478 72 W HA 0.671 5.333 4.660 0.002 0.000 0.318 72 W C 0.266 176.618 176.519 -0.279 0.000 1.062 72 W CA -0.401 56.858 57.345 -0.143 0.000 1.210 72 W CB 1.955 31.495 29.460 0.134 0.000 1.325 72 W HN 0.361 nan 8.180 nan 0.000 0.496 73 T N 4.242 118.613 114.554 -0.306 0.000 2.786 73 T HA 0.472 4.824 4.350 0.003 0.000 0.283 73 T C -1.111 173.213 174.700 -0.626 0.000 0.992 73 T CA -0.550 61.339 62.100 -0.353 0.000 0.954 73 T CB 0.259 68.963 68.868 -0.273 0.000 0.934 73 T HN -0.012 nan 8.240 nan 0.000 0.440 74 F N 3.082 122.986 119.950 -0.075 0.000 2.411 74 F HA 0.337 4.866 4.527 0.003 0.000 0.352 74 F C 0.914 176.629 175.800 -0.142 0.000 1.123 74 F CA -1.006 56.983 58.000 -0.017 0.000 1.044 74 F CB 0.997 40.046 39.000 0.082 0.000 1.135 74 F HN 0.497 nan 8.300 nan 0.000 0.461 75 H N 5.430 124.672 119.070 0.286 0.000 2.690 75 H HA 0.305 4.863 4.556 0.003 0.000 0.289 75 H C -0.122 175.299 175.328 0.156 0.000 1.089 75 H CA -0.434 55.720 56.048 0.177 0.000 1.299 75 H CB 0.766 30.584 29.762 0.093 0.000 1.405 75 H HN 0.468 nan 8.280 nan 0.000 0.463 76 L N 4.031 125.395 121.223 0.236 0.000 2.380 76 L HA 0.196 4.538 4.340 0.003 0.000 0.273 76 L C 1.219 178.142 176.870 0.089 0.000 1.138 76 L CA -0.507 54.421 54.840 0.145 0.000 0.832 76 L CB 0.522 42.681 42.059 0.167 0.000 1.124 76 L HN 0.479 nan 8.230 nan 0.000 0.454 77 R N 1.781 122.251 120.500 -0.050 0.000 2.570 77 R HA 0.008 4.350 4.340 0.003 0.000 0.277 77 R C 0.359 176.590 176.300 -0.114 0.000 1.039 77 R CA -0.300 55.709 56.100 -0.152 0.000 1.065 77 R CB 0.676 30.765 30.300 -0.350 0.000 0.964 77 R HN 0.651 nan 8.270 nan 0.000 0.428 78 E N 1.196 121.274 120.200 -0.205 0.000 2.268 78 E HA -0.174 4.177 4.350 0.003 0.000 0.195 78 E C 0.582 177.148 176.600 -0.056 0.000 0.995 78 E CA 1.300 57.540 56.400 -0.267 0.000 0.836 78 E CB 0.149 29.645 29.700 -0.341 0.000 0.763 78 E HN 0.772 nan 8.360 nan 0.000 0.491 79 N N -0.028 118.651 118.700 -0.035 0.000 2.268 79 N HA 0.061 4.803 4.740 0.003 0.000 0.204 79 N C -0.350 175.202 175.510 0.071 0.000 1.124 79 N CA 0.111 53.182 53.050 0.034 0.000 0.838 79 N CB 0.207 38.722 38.487 0.047 0.000 0.994 79 N HN -0.058 nan 8.380 nan 0.000 0.489 80 A N 0.810 123.653 122.820 0.039 0.000 2.488 80 A HA 0.376 4.697 4.320 0.003 0.000 0.249 80 A C 0.132 177.753 177.584 0.062 0.000 1.083 80 A CA 0.060 52.134 52.037 0.062 0.000 0.768 80 A CB 0.289 19.291 19.000 0.003 0.000 1.017 80 A HN 0.353 nan 8.150 nan 0.000 0.496 81 K N 0.997 121.435 120.400 0.063 0.000 2.480 81 K HA 0.420 4.742 4.320 0.003 0.000 0.258 81 K C -1.350 175.244 176.600 -0.011 0.000 0.990 81 K CA -0.539 55.783 56.287 0.059 0.000 0.857 81 K CB 1.604 34.186 32.500 0.136 0.000 1.384 81 K HN 0.760 nan 8.250 nan 0.000 0.446 82 W N 0.420 121.793 121.300 0.122 0.000 2.253 82 W HA 0.060 4.722 4.660 0.003 0.000 0.348 82 W C 1.584 178.155 176.519 0.086 0.000 1.229 82 W CA -0.197 57.209 57.345 0.102 0.000 1.335 82 W CB 1.114 30.623 29.460 0.081 0.000 1.165 82 W HN 0.739 nan 8.180 nan 0.000 0.631 83 S N -0.547 115.373 115.700 0.367 0.000 2.500 83 S HA -0.237 4.234 4.470 0.003 0.000 0.239 83 S C 0.918 175.624 174.600 0.176 0.000 0.989 83 S CA 1.508 59.832 58.200 0.206 0.000 0.951 83 S CB -0.453 62.837 63.200 0.151 0.000 0.759 83 S HN 0.622 nan 8.310 nan 0.000 0.523 84 D N 0.173 120.694 120.400 0.201 0.000 2.328 84 D HA 0.273 4.915 4.640 0.003 0.000 0.221 84 D C 1.403 177.788 176.300 0.141 0.000 1.072 84 D CA 0.478 54.562 54.000 0.140 0.000 0.850 84 D CB -0.618 40.244 40.800 0.104 0.000 0.922 84 D HN 0.494 nan 8.370 nan 0.000 0.516 85 G N 0.302 109.205 108.800 0.172 0.000 2.205 85 G HA2 -0.302 3.660 3.960 0.003 0.000 0.261 85 G HA3 -0.302 3.660 3.960 0.003 0.000 0.261 85 G C 0.579 175.583 174.900 0.174 0.000 0.980 85 G CA 0.623 45.813 45.100 0.150 0.000 0.632 85 G HN 0.782 nan 8.290 nan 0.000 0.533 86 T N 0.008 114.696 114.554 0.224 0.000 2.898 86 T HA 0.562 4.913 4.350 0.003 0.000 0.301 86 T C -2.306 172.591 174.700 0.329 0.000 1.049 86 T CA -1.126 61.118 62.100 0.241 0.000 1.095 86 T CB 1.909 70.893 68.868 0.193 0.000 0.976 86 T HN 0.135 nan 8.240 nan 0.000 0.539 87 P HA 0.344 nan 4.420 nan 0.000 0.275 87 P C -0.836 176.626 177.300 0.270 0.000 1.227 87 P CA -0.621 62.615 63.100 0.226 0.000 0.781 87 P CB 0.573 32.384 31.700 0.185 0.000 0.906 88 V N 3.544 123.521 119.914 0.105 0.000 2.383 88 V HA 0.362 4.483 4.120 0.003 0.000 0.275 88 V C 0.796 176.958 176.094 0.114 0.000 1.036 88 V CA 0.049 62.350 62.300 0.002 0.000 0.889 88 V CB 0.766 32.420 31.823 -0.282 0.000 0.985 88 V HN 0.726 nan 8.190 nan 0.000 0.459 89 T N 2.127 116.773 114.554 0.154 0.000 2.905 89 T HA 0.665 5.016 4.350 0.003 0.000 0.283 89 T C 1.171 175.927 174.700 0.093 0.000 1.031 89 T CA -0.037 62.118 62.100 0.092 0.000 1.002 89 T CB 1.945 70.893 68.868 0.133 0.000 1.200 89 T HN 0.566 nan 8.240 nan 0.000 0.560 90 A N -0.292 122.504 122.820 -0.041 0.000 2.067 90 A HA -0.054 4.267 4.320 0.003 0.000 0.219 90 A C 2.083 179.581 177.584 -0.143 0.000 1.158 90 A CA 1.032 53.031 52.037 -0.064 0.000 0.661 90 A CB -1.253 17.733 19.000 -0.023 0.000 0.801 90 A HN 0.944 nan 8.150 nan 0.000 0.452 91 H N 0.394 119.520 119.070 0.094 0.000 2.421 91 H HA -0.099 4.459 4.556 0.003 0.000 0.298 91 H C 1.148 176.523 175.328 0.079 0.000 1.087 91 H CA 1.465 57.568 56.048 0.092 0.000 1.330 91 H CB -0.163 29.635 29.762 0.060 0.000 1.388 91 H HN 0.542 nan 8.280 nan 0.000 0.526 92 D N 0.284 120.765 120.400 0.135 0.000 2.178 92 D HA -0.103 4.539 4.640 0.003 0.000 0.202 92 D C 1.931 178.162 176.300 -0.115 0.000 0.974 92 D CA 0.639 54.684 54.000 0.076 0.000 0.841 92 D CB -0.284 40.594 40.800 0.129 0.000 0.953 92 D HN 0.289 nan 8.370 nan 0.000 0.478 93 F N 0.950 120.744 119.950 -0.260 0.000 2.163 93 F HA -0.150 4.379 4.527 0.003 0.000 0.297 93 F C 2.533 178.000 175.800 -0.554 0.000 1.094 93 F CA 0.414 57.974 58.000 -0.734 0.000 1.290 93 F CB -0.394 37.590 39.000 -1.694 0.000 1.017 93 F HN -0.210 nan 8.300 nan 0.000 0.483 94 V N -0.377 119.509 119.914 -0.047 0.000 2.233 94 V HA -0.367 3.755 4.120 0.003 0.000 0.247 94 V C 2.055 178.270 176.094 0.202 0.000 1.050 94 V CA 2.290 64.718 62.300 0.213 0.000 1.010 94 V CB -1.008 30.974 31.823 0.266 0.000 0.637 94 V HN 0.437 nan 8.190 nan 0.000 0.444 95 Y N 1.270 121.623 120.300 0.089 0.000 2.165 95 Y HA -0.253 4.298 4.550 0.003 0.000 0.286 95 Y C 2.695 178.666 175.900 0.119 0.000 1.155 95 Y CA 2.017 60.168 58.100 0.085 0.000 1.164 95 Y CB -0.396 38.089 38.460 0.042 0.000 0.978 95 Y HN 0.206 nan 8.280 nan 0.000 0.513 96 S N -0.413 115.346 115.700 0.098 0.000 2.368 96 S HA -0.180 4.292 4.470 0.003 0.000 0.224 96 S C 1.500 176.244 174.600 0.240 0.000 1.029 96 S CA 1.386 59.675 58.200 0.148 0.000 0.988 96 S CB -0.607 62.755 63.200 0.270 0.000 0.838 96 S HN 0.650 nan 8.310 nan 0.000 0.462 97 W N 2.312 123.627 121.300 0.026 0.000 2.402 97 W HA 0.047 4.708 4.660 0.003 0.000 0.286 97 W C 2.411 178.896 176.519 -0.056 0.000 1.221 97 W CA -0.038 57.327 57.345 0.033 0.000 1.257 97 W CB -1.198 28.381 29.460 0.198 0.000 1.120 97 W HN 0.420 nan 8.180 nan 0.000 0.551 98 Q N -0.127 119.766 119.800 0.155 0.000 2.084 98 Q HA -0.198 4.144 4.340 0.003 0.000 0.202 98 Q C 2.300 178.235 176.000 -0.109 0.000 0.978 98 Q CA 1.627 57.446 55.803 0.027 0.000 0.844 98 Q CB -0.461 28.293 28.738 0.027 0.000 0.898 98 Q HN 0.268 nan 8.270 nan 0.000 0.426 99 R N 0.480 120.826 120.500 -0.257 0.000 2.096 99 R HA -0.163 4.179 4.340 0.003 0.000 0.235 99 R C 2.227 178.303 176.300 -0.373 0.000 1.127 99 R CA 0.882 56.802 56.100 -0.300 0.000 0.968 99 R CB -0.179 29.921 30.300 -0.332 0.000 0.861 99 R HN 0.196 nan 8.270 nan 0.000 0.440 100 L N 0.558 121.422 121.223 -0.598 0.000 2.046 100 L HA -0.058 4.284 4.340 0.003 0.000 0.208 100 L C 2.181 178.905 176.870 -0.243 0.000 1.077 100 L CA 2.196 56.676 54.840 -0.600 0.000 0.747 100 L CB -0.713 41.055 42.059 -0.484 0.000 0.896 100 L HN 0.216 nan 8.230 nan 0.000 0.432 101 A N -1.334 121.401 122.820 -0.142 0.000 1.930 101 A HA -0.157 4.165 4.320 0.003 0.000 0.217 101 A C 1.116 178.663 177.584 -0.062 0.000 1.175 101 A CA 0.809 52.804 52.037 -0.070 0.000 0.627 101 A CB -0.838 18.156 19.000 -0.009 0.000 0.815 101 A HN 0.519 nan 8.150 nan 0.000 0.443 102 D N 0.216 120.574 120.400 -0.071 0.000 2.520 102 D HA 0.034 4.675 4.640 0.003 0.000 0.243 102 D C -1.457 174.818 176.300 -0.042 0.000 1.160 102 D CA -1.374 52.598 54.000 -0.047 0.000 0.877 102 D CB 0.980 41.748 40.800 -0.054 0.000 1.150 102 D HN 0.101 nan 8.370 nan 0.000 0.494 103 P HA -0.119 nan 4.420 nan 0.000 0.221 103 P C 0.811 178.101 177.300 -0.016 0.000 1.145 103 P CA 0.706 63.793 63.100 -0.022 0.000 0.795 103 P CB 0.361 32.053 31.700 -0.013 0.000 0.775 104 N N -0.859 117.835 118.700 -0.011 0.000 2.331 104 N HA -0.055 4.687 4.740 0.003 0.000 0.180 104 N C 1.477 176.989 175.510 0.004 0.000 1.019 104 N CA 1.238 54.288 53.050 -0.001 0.000 0.881 104 N CB -0.871 37.619 38.487 0.005 0.000 0.972 104 N HN 0.165 nan 8.380 nan 0.000 0.435 105 T N 0.676 115.227 114.554 -0.005 0.000 2.962 105 T HA 0.077 4.429 4.350 0.003 0.000 0.270 105 T C 1.092 175.795 174.700 0.006 0.000 1.088 105 T CA 0.857 62.965 62.100 0.012 0.000 1.127 105 T CB -0.209 68.654 68.868 -0.007 0.000 0.883 105 T HN 0.381 nan 8.240 nan 0.000 0.493 106 A N 1.578 124.388 122.820 -0.017 0.000 2.822 106 A HA -0.160 4.162 4.320 0.003 0.000 0.287 106 A C 0.964 178.521 177.584 -0.046 0.000 1.479 106 A CA 0.691 52.707 52.037 -0.035 0.000 0.779 106 A CB -2.305 16.675 19.000 -0.033 0.000 1.022 106 A HN 0.550 nan 8.150 nan 0.000 0.532 107 S N 0.144 115.825 115.700 -0.031 0.000 2.562 107 S HA 0.453 4.924 4.470 0.003 0.000 0.281 107 S C -0.114 174.455 174.600 -0.051 0.000 1.333 107 S CA -0.625 57.571 58.200 -0.006 0.000 1.052 107 S CB 0.651 63.862 63.200 0.018 0.000 0.884 107 S HN 0.405 nan 8.310 nan 0.000 0.506 108 P HA -0.064 nan 4.420 nan 0.000 0.222 108 P C 0.142 177.367 177.300 -0.125 0.000 1.147 108 P CA 1.230 64.245 63.100 -0.142 0.000 0.790 108 P CB -0.077 31.546 31.700 -0.128 0.000 0.780 109 Y N -0.743 119.556 120.300 -0.000 0.000 2.625 109 Y HA 0.415 4.967 4.550 0.003 0.000 0.285 109 Y C 2.240 178.086 175.900 -0.089 0.000 1.168 109 Y CA -0.239 57.852 58.100 -0.015 0.000 1.250 109 Y CB -0.392 38.065 38.460 -0.004 0.000 1.130 109 Y HN -0.062 nan 8.280 nan 0.000 0.526 110 A N -0.571 122.244 122.820 -0.008 0.000 1.917 110 A HA -0.209 4.112 4.320 0.003 0.000 0.219 110 A C 2.264 179.775 177.584 -0.122 0.000 1.182 110 A CA 2.205 54.203 52.037 -0.066 0.000 0.633 110 A CB -0.679 18.279 19.000 -0.069 0.000 0.819 110 A HN 0.343 nan 8.150 nan 0.000 0.448 111 S N -1.795 113.790 115.700 -0.191 0.000 2.595 111 S HA -0.066 4.406 4.470 0.003 0.000 0.235 111 S C 1.392 175.503 174.600 -0.815 0.000 0.974 111 S CA 0.651 58.624 58.200 -0.380 0.000 0.942 111 S CB -0.521 62.504 63.200 -0.291 0.000 0.766 111 S HN 0.641 nan 8.310 nan 0.000 0.536 112 Y N 2.154 122.068 120.300 -0.644 0.000 2.293 112 Y HA 0.002 4.554 4.550 0.003 0.000 0.291 112 Y C 1.660 177.316 175.900 -0.407 0.000 1.137 112 Y CA 1.009 58.739 58.100 -0.617 0.000 1.202 112 Y CB -0.265 38.074 38.460 -0.202 0.000 0.990 112 Y HN 0.221 nan 8.280 nan 0.000 0.537 113 L N -0.540 120.547 121.223 -0.227 0.000 2.275 113 L HA -0.198 4.144 4.340 0.003 0.000 0.215 113 L C 2.361 179.126 176.870 -0.175 0.000 1.119 113 L CA 1.187 55.919 54.840 -0.181 0.000 0.790 113 L CB -0.496 41.501 42.059 -0.104 0.000 0.919 113 L HN 0.230 nan 8.230 nan 0.000 0.443 114 Q N -0.653 119.008 119.800 -0.231 0.000 2.083 114 Q HA -0.179 4.163 4.340 0.003 0.000 0.198 114 Q C 2.176 177.964 176.000 -0.354 0.000 0.969 114 Q CA 1.436 57.106 55.803 -0.222 0.000 0.838 114 Q CB 0.046 28.712 28.738 -0.120 0.000 0.900 114 Q HN 0.413 nan 8.270 nan 0.000 0.436 115 Y N -1.198 118.903 120.300 -0.331 0.000 2.274 115 Y HA -0.023 4.528 4.550 0.003 0.000 0.290 115 Y C 2.195 177.958 175.900 -0.228 0.000 1.145 115 Y CA 1.093 59.027 58.100 -0.276 0.000 1.203 115 Y CB -1.036 37.323 38.460 -0.167 0.000 0.984 115 Y HN 0.176 nan 8.280 nan 0.000 0.533 116 G N -2.456 106.291 108.800 -0.087 0.000 2.880 116 G HA2 -0.023 3.939 3.960 0.003 0.000 0.209 116 G HA3 -0.023 3.939 3.960 0.003 0.000 0.209 116 G C -0.262 174.740 174.900 0.170 0.000 1.157 116 G CA 0.247 45.440 45.100 0.154 0.000 0.779 116 G HN 0.634 nan 8.290 nan 0.000 0.539 117 H N -1.633 117.484 119.070 0.077 0.000 2.862 117 H HA -0.137 4.420 4.556 0.003 0.000 0.290 117 H C 0.054 175.394 175.328 0.019 0.000 1.211 117 H CA 0.022 56.099 56.048 0.048 0.000 1.140 117 H CB -2.052 27.733 29.762 0.038 0.000 1.341 117 H HN 0.328 nan 8.280 nan 0.000 0.392 118 I N 0.823 121.434 120.570 0.067 0.000 2.648 118 I HA 0.175 4.347 4.170 0.003 0.000 0.284 118 I C 1.232 177.394 176.117 0.075 0.000 1.153 118 I CA 0.821 62.168 61.300 0.078 0.000 1.426 118 I CB 0.554 38.645 38.000 0.150 0.000 1.381 118 I HN 0.458 nan 8.210 nan 0.000 0.571 119 A N 5.436 128.295 122.820 0.066 0.000 2.531 119 A HA 0.131 4.453 4.320 0.003 0.000 0.236 119 A C 1.095 178.714 177.584 0.060 0.000 1.062 119 A CA 0.110 52.182 52.037 0.058 0.000 0.760 119 A CB -0.263 18.763 19.000 0.043 0.000 0.995 119 A HN 0.919 nan 8.150 nan 0.000 0.501 120 N N -0.507 118.224 118.700 0.052 0.000 2.936 120 N HA -0.229 4.512 4.740 0.003 0.000 0.236 120 N C 0.641 176.176 175.510 0.041 0.000 0.930 120 N CA 1.249 54.326 53.050 0.045 0.000 0.966 120 N CB -1.573 36.941 38.487 0.044 0.000 1.090 120 N HN 0.792 nan 8.380 nan 0.000 0.592 121 I N 2.019 122.612 120.570 0.039 0.000 2.194 121 I HA -0.240 3.931 4.170 0.003 0.000 0.246 121 I C 1.686 177.811 176.117 0.013 0.000 1.093 121 I CA 1.998 63.310 61.300 0.021 0.000 1.355 121 I CB -0.125 37.874 38.000 0.000 0.000 1.046 121 I HN 0.108 nan 8.210 nan 0.000 0.413 122 D N 0.445 120.857 120.400 0.021 0.000 2.117 122 D HA -0.170 4.472 4.640 0.003 0.000 0.197 122 D C 1.841 178.152 176.300 0.018 0.000 0.987 122 D CA 1.472 55.485 54.000 0.020 0.000 0.829 122 D CB -0.407 40.413 40.800 0.033 0.000 0.961 122 D HN 0.414 nan 8.370 nan 0.000 0.460 123 D N 0.207 120.621 120.400 0.022 0.000 2.149 123 D HA -0.025 4.617 4.640 0.003 0.000 0.201 123 D C 2.343 178.652 176.300 0.016 0.000 0.972 123 D CA 0.202 54.213 54.000 0.019 0.000 0.835 123 D CB -0.115 40.698 40.800 0.021 0.000 0.966 123 D HN 0.258 nan 8.370 nan 0.000 0.476 124 I N 0.776 121.356 120.570 0.017 0.000 2.163 124 I HA -0.247 3.925 4.170 0.003 0.000 0.243 124 I C 2.427 178.546 176.117 0.004 0.000 1.085 124 I CA 0.819 62.127 61.300 0.013 0.000 1.347 124 I CB -0.158 37.853 38.000 0.019 0.000 1.044 124 I HN -0.050 nan 8.210 nan 0.000 0.408 125 I N 0.814 121.383 120.570 -0.001 0.000 2.208 125 I HA -0.294 3.878 4.170 0.003 0.000 0.245 125 I C 2.541 178.657 176.117 -0.003 0.000 1.097 125 I CA 1.466 62.761 61.300 -0.009 0.000 1.363 125 I CB -0.344 37.647 38.000 -0.015 0.000 1.051 125 I HN 0.197 nan 8.210 nan 0.000 0.413 126 A N 0.206 123.028 122.820 0.004 0.000 2.206 126 A HA 0.207 4.528 4.320 0.003 0.000 0.211 126 A C 1.737 179.324 177.584 0.006 0.000 1.158 126 A CA 0.819 52.859 52.037 0.006 0.000 0.761 126 A CB -0.729 18.277 19.000 0.010 0.000 0.801 126 A HN 0.609 nan 8.150 nan 0.000 0.473 127 G N -0.510 108.293 108.800 0.006 0.000 2.225 127 G HA2 -0.261 3.701 3.960 0.003 0.000 0.264 127 G HA3 -0.261 3.701 3.960 0.003 0.000 0.264 127 G C 0.630 175.536 174.900 0.009 0.000 1.060 127 G CA 0.723 45.827 45.100 0.006 0.000 0.833 127 G HN 0.560 nan 8.290 nan 0.000 0.498 128 K N -1.004 119.403 120.400 0.011 0.000 2.370 128 K HA 0.158 4.480 4.320 0.003 0.000 0.194 128 K C 0.962 177.571 176.600 0.015 0.000 1.070 128 K CA 0.473 56.767 56.287 0.013 0.000 0.998 128 K CB 0.647 33.156 32.500 0.013 0.000 0.911 128 K HN 0.324 nan 8.250 nan 0.000 0.533 129 K N 1.470 121.880 120.400 0.016 0.000 2.422 129 K HA 0.321 4.642 4.320 0.003 0.000 0.251 129 K C -2.841 173.771 176.600 0.020 0.000 0.933 129 K CA -2.192 54.107 56.287 0.020 0.000 0.798 129 K CB 2.252 34.766 32.500 0.024 0.000 1.238 129 K HN -0.176 nan 8.250 nan 0.000 0.428 130 P HA 0.080 nan 4.420 nan 0.000 0.278 130 P C -0.019 177.298 177.300 0.028 0.000 1.238 130 P CA -0.194 62.919 63.100 0.023 0.000 0.794 130 P CB 1.219 32.934 31.700 0.025 0.000 0.955 131 A N 2.689 125.524 122.820 0.025 0.000 2.024 131 A HA -0.176 4.145 4.320 0.003 0.000 0.220 131 A C 1.834 179.448 177.584 0.051 0.000 1.164 131 A CA 2.347 54.403 52.037 0.031 0.000 0.643 131 A CB -1.950 17.056 19.000 0.010 0.000 0.806 131 A HN 0.670 nan 8.150 nan 0.000 0.451 132 T N -2.067 112.519 114.554 0.053 0.000 2.977 132 T HA -0.128 4.224 4.350 0.003 0.000 0.271 132 T C 1.042 175.780 174.700 0.064 0.000 1.105 132 T CA 1.397 63.536 62.100 0.065 0.000 1.116 132 T CB -0.367 68.537 68.868 0.059 0.000 0.878 132 T HN 0.388 nan 8.240 nan 0.000 0.509 133 D N 0.520 120.952 120.400 0.055 0.000 2.317 133 D HA 0.155 4.797 4.640 0.003 0.000 0.211 133 D C 0.721 177.058 176.300 0.062 0.000 0.966 133 D CA -0.148 53.883 54.000 0.051 0.000 0.876 133 D CB -0.496 40.328 40.800 0.041 0.000 0.927 133 D HN 0.305 nan 8.370 nan 0.000 0.519 134 L N 0.937 122.207 121.223 0.078 0.000 2.605 134 L HA 0.058 4.399 4.340 0.003 0.000 0.296 134 L C 1.299 178.228 176.870 0.098 0.000 1.255 134 L CA 0.334 55.235 54.840 0.102 0.000 0.879 134 L CB 0.474 42.624 42.059 0.151 0.000 1.124 134 L HN 0.040 nan 8.230 nan 0.000 0.507 135 G N 5.505 114.361 108.800 0.094 0.000 3.263 135 G HA2 0.397 4.358 3.960 0.003 0.000 0.246 135 G HA3 0.397 4.358 3.960 0.003 0.000 0.246 135 G C -0.297 174.629 174.900 0.044 0.000 0.982 135 G CA 0.348 45.486 45.100 0.063 0.000 1.897 135 G HN 0.753 nan 8.290 nan 0.000 0.624 136 V N -2.259 117.677 119.914 0.037 0.000 3.001 136 V HA 0.972 5.093 4.120 0.003 0.000 0.314 136 V C -0.552 175.491 176.094 -0.085 0.000 1.099 136 V CA -1.489 60.745 62.300 -0.110 0.000 0.989 136 V CB 2.213 34.047 31.823 0.018 0.000 1.040 136 V HN 0.508 nan 8.190 nan 0.000 0.434 137 K N 1.653 121.930 120.400 -0.206 0.000 2.562 137 K HA 0.822 5.144 4.320 0.003 0.000 0.267 137 K C -1.211 175.395 176.600 0.009 0.000 0.938 137 K CA -0.429 55.843 56.287 -0.025 0.000 0.840 137 K CB 2.246 34.739 32.500 -0.011 0.000 1.390 137 K HN 1.386 nan 8.250 nan 0.000 0.428 138 A N 3.730 126.588 122.820 0.063 0.000 2.260 138 A HA 0.378 4.699 4.320 0.003 0.000 0.312 138 A C 0.773 178.360 177.584 0.005 0.000 1.321 138 A CA -0.912 51.116 52.037 -0.015 0.000 0.928 138 A CB -0.150 18.630 19.000 -0.366 0.000 1.158 138 A HN 0.772 nan 8.150 nan 0.000 0.542 139 L N 1.007 122.240 121.223 0.017 0.000 2.131 139 L HA 0.083 4.425 4.340 0.003 0.000 0.206 139 L C 0.600 177.502 176.870 0.052 0.000 1.087 139 L CA 1.120 55.980 54.840 0.034 0.000 0.767 139 L CB -0.380 41.697 42.059 0.031 0.000 0.917 139 L HN 0.916 nan 8.230 nan 0.000 0.441 140 D N -4.434 115.993 120.400 0.044 0.000 2.677 140 D HA 0.092 4.734 4.640 0.003 0.000 0.298 140 D C 0.036 176.326 176.300 -0.018 0.000 1.250 140 D CA -0.647 53.389 54.000 0.061 0.000 0.888 140 D CB 0.398 41.254 40.800 0.093 0.000 1.397 140 D HN -0.323 nan 8.370 nan 0.000 0.461 141 D N -1.240 119.140 120.400 -0.033 0.000 2.203 141 D HA -0.162 4.480 4.640 0.003 0.000 0.199 141 D C 0.650 176.686 176.300 -0.441 0.000 0.997 141 D CA 1.400 55.263 54.000 -0.229 0.000 0.863 141 D CB -0.063 40.526 40.800 -0.352 0.000 0.928 141 D HN 0.433 nan 8.370 nan 0.000 0.458 142 H N -1.514 117.606 119.070 0.082 0.000 2.528 142 H HA 0.290 4.848 4.556 0.003 0.000 0.282 142 H C -0.167 175.230 175.328 0.116 0.000 1.097 142 H CA 0.156 56.258 56.048 0.089 0.000 1.121 142 H CB 0.507 30.320 29.762 0.086 0.000 1.590 142 H HN -0.109 nan 8.280 nan 0.000 0.553 143 T N 1.408 116.054 114.554 0.155 0.000 2.906 143 T HA 0.226 4.578 4.350 0.003 0.000 0.302 143 T C -0.979 173.811 174.700 0.150 0.000 1.002 143 T CA -0.489 61.704 62.100 0.155 0.000 0.988 143 T CB 1.087 70.043 68.868 0.146 0.000 0.972 143 T HN 0.135 nan 8.240 nan 0.000 0.447 144 F N 2.813 122.760 119.950 -0.005 0.000 2.426 144 F HA 0.576 5.104 4.527 0.003 0.000 0.348 144 F C 0.113 175.960 175.800 0.079 0.000 1.124 144 F CA -0.633 57.354 58.000 -0.021 0.000 1.008 144 F CB 0.878 39.804 39.000 -0.124 0.000 1.139 144 F HN 0.442 nan 8.300 nan 0.000 0.452 145 E N 5.428 125.372 120.200 -0.426 0.000 2.187 145 E HA 0.544 4.896 4.350 0.003 0.000 0.268 145 E C -1.742 174.580 176.600 -0.464 0.000 0.896 145 E CA -0.824 55.389 56.400 -0.311 0.000 0.766 145 E CB 2.168 31.772 29.700 -0.160 0.000 1.142 145 E HN 0.499 nan 8.360 nan 0.000 0.408 146 V N 3.123 122.928 119.914 -0.182 0.000 2.555 146 V HA 0.405 4.526 4.120 0.003 0.000 0.302 146 V C -0.280 175.817 176.094 0.004 0.000 1.038 146 V CA -0.631 61.618 62.300 -0.086 0.000 0.887 146 V CB 2.001 33.924 31.823 0.166 0.000 0.991 146 V HN 0.722 nan 8.190 nan 0.000 0.434 147 T N 6.180 120.728 114.554 -0.010 0.000 2.792 147 T HA 0.676 5.028 4.350 0.003 0.000 0.280 147 T C -0.442 174.260 174.700 0.003 0.000 0.990 147 T CA -0.324 61.775 62.100 -0.002 0.000 0.960 147 T CB 0.908 69.769 68.868 -0.012 0.000 0.939 147 T HN 0.363 nan 8.240 nan 0.000 0.439 148 L N 2.038 123.261 121.223 -0.000 0.000 2.334 148 L HA 0.457 4.798 4.340 0.003 0.000 0.272 148 L C 1.663 178.554 176.870 0.034 0.000 1.020 148 L CA -0.922 53.922 54.840 0.005 0.000 0.812 148 L CB 1.674 43.716 42.059 -0.030 0.000 1.264 148 L HN 0.759 nan 8.230 nan 0.000 0.439 149 S N -0.698 115.039 115.700 0.063 0.000 2.481 149 S HA 0.086 4.558 4.470 0.003 0.000 0.231 149 S C 0.469 175.092 174.600 0.038 0.000 0.996 149 S CA 0.300 58.534 58.200 0.057 0.000 0.942 149 S CB -0.030 63.218 63.200 0.080 0.000 0.768 149 S HN 0.652 nan 8.310 nan 0.000 0.520 150 E N 1.075 121.291 120.200 0.027 0.000 2.393 150 E HA 0.464 4.815 4.350 0.003 0.000 0.273 150 E C -3.219 173.392 176.600 0.019 0.000 0.918 150 E CA -2.621 53.772 56.400 -0.011 0.000 0.773 150 E CB 1.355 30.998 29.700 -0.095 0.000 1.275 150 E HN 0.032 nan 8.360 nan 0.000 0.451 151 P HA 0.059 nan 4.420 nan 0.000 0.265 151 P C -0.332 177.009 177.300 0.068 0.000 1.193 151 P CA -0.042 63.138 63.100 0.133 0.000 0.765 151 P CB 0.415 32.222 31.700 0.179 0.000 0.823 152 V N 6.472 126.459 119.914 0.121 0.000 2.454 152 V HA 0.141 4.262 4.120 0.003 0.000 0.267 152 V C -1.612 174.405 176.094 -0.128 0.000 0.993 152 V CA -1.301 60.899 62.300 -0.168 0.000 0.836 152 V CB 1.458 33.178 31.823 -0.171 0.000 1.055 152 V HN 0.368 nan 8.190 nan 0.000 0.452 153 P HA -0.166 nan 4.420 nan 0.000 0.216 153 P C 0.982 178.280 177.300 -0.003 0.000 1.150 153 P CA 1.536 64.316 63.100 -0.532 0.000 0.843 153 P CB -0.014 31.327 31.700 -0.600 0.000 0.787 154 Y N -4.684 115.650 120.300 0.056 0.000 2.495 154 Y HA 0.337 4.888 4.550 0.003 0.000 0.293 154 Y C 1.712 177.474 175.900 -0.231 0.000 1.186 154 Y CA -0.969 57.093 58.100 -0.064 0.000 1.266 154 Y CB -1.393 37.031 38.460 -0.062 0.000 1.101 154 Y HN -0.190 nan 8.280 nan 0.000 0.517 155 F N 2.400 122.104 119.950 -0.409 0.000 2.087 155 F HA -0.306 4.223 4.527 0.003 0.000 0.299 155 F C 2.405 177.864 175.800 -0.569 0.000 1.100 155 F CA 1.874 59.512 58.000 -0.604 0.000 1.226 155 F CB -0.812 37.619 39.000 -0.948 0.000 0.983 155 F HN 0.350 nan 8.300 nan 0.000 0.479 156 Y N -0.375 119.526 120.300 -0.665 0.000 2.256 156 Y HA -0.128 4.424 4.550 0.003 0.000 0.288 156 Y C 2.122 177.825 175.900 -0.329 0.000 1.155 156 Y CA 1.468 59.275 58.100 -0.488 0.000 1.203 156 Y CB -1.242 37.130 38.460 -0.147 0.000 0.980 156 Y HN -0.011 nan 8.280 nan 0.000 0.530 157 K N 0.291 120.178 120.400 -0.854 0.000 2.147 157 K HA -0.106 4.215 4.320 0.003 0.000 0.205 157 K C 1.754 178.171 176.600 -0.305 0.000 1.049 157 K CA 1.374 57.358 56.287 -0.506 0.000 0.936 157 K CB -0.248 32.027 32.500 -0.375 0.000 0.722 157 K HN 0.281 nan 8.250 nan 0.000 0.446 158 L N 0.889 121.780 121.223 -0.553 0.000 2.131 158 L HA -0.142 4.199 4.340 0.003 0.000 0.210 158 L C 1.918 178.692 176.870 -0.160 0.000 1.092 158 L CA 1.410 55.956 54.840 -0.489 0.000 0.759 158 L CB -0.414 41.150 42.059 -0.826 0.000 0.903 158 L HN 0.136 nan 8.230 nan 0.000 0.435 159 L N -0.691 120.344 121.223 -0.314 0.000 2.450 159 L HA -0.112 4.230 4.340 0.003 0.000 0.224 159 L C 2.066 178.924 176.870 -0.021 0.000 1.149 159 L CA 0.441 55.167 54.840 -0.189 0.000 0.816 159 L CB -0.728 41.133 42.059 -0.331 0.000 0.932 159 L HN 0.285 nan 8.230 nan 0.000 0.449 160 V N -4.452 115.485 119.914 0.038 0.000 3.573 160 V HA -0.026 4.096 4.120 0.003 0.000 0.270 160 V C 1.225 177.377 176.094 0.096 0.000 1.221 160 V CA 0.135 62.500 62.300 0.108 0.000 1.163 160 V CB -1.120 30.791 31.823 0.145 0.000 0.847 160 V HN 0.339 nan 8.190 nan 0.000 0.468 161 H N 1.537 120.577 119.070 -0.051 0.000 2.582 161 H HA 0.256 4.813 4.556 0.003 0.000 0.345 161 H C -1.785 173.390 175.328 -0.255 0.000 1.104 161 H CA -1.538 54.376 56.048 -0.224 0.000 1.390 161 H CB 2.207 31.672 29.762 -0.494 0.000 1.461 161 H HN 0.098 nan 8.280 nan 0.000 0.551 162 P HA -0.185 nan 4.420 nan 0.000 0.217 162 P C 1.483 178.581 177.300 -0.338 0.000 1.148 162 P CA 1.801 64.634 63.100 -0.444 0.000 0.828 162 P CB 0.138 31.551 31.700 -0.478 0.000 0.783 163 S N -1.078 114.356 115.700 -0.443 0.000 2.447 163 S HA -0.077 4.395 4.470 0.003 0.000 0.233 163 S C 1.558 176.126 174.600 -0.055 0.000 1.006 163 S CA 1.158 59.256 58.200 -0.170 0.000 0.957 163 S CB -1.512 61.551 63.200 -0.227 0.000 0.773 163 S HN 0.146 nan 8.310 nan 0.000 0.507 164 V N -0.812 119.049 119.914 -0.090 0.000 3.421 164 V HA 0.381 4.503 4.120 0.003 0.000 0.316 164 V C 0.462 176.780 176.094 0.375 0.000 1.347 164 V CA -0.582 61.718 62.300 0.000 0.000 1.183 164 V CB -0.961 30.713 31.823 -0.249 0.000 1.092 164 V HN 0.273 nan 8.190 nan 0.000 0.433 165 S N 3.040 118.865 115.700 0.208 0.000 2.603 165 S HA 0.455 4.926 4.470 0.003 0.000 0.268 165 S C -2.202 172.484 174.600 0.142 0.000 1.317 165 S CA -0.525 57.813 58.200 0.230 0.000 1.012 165 S CB 1.036 64.331 63.200 0.157 0.000 0.926 165 S HN 0.457 nan 8.310 nan 0.000 0.539 166 P HA 0.301 nan 4.420 nan 0.000 0.277 166 P C -0.937 176.461 177.300 0.164 0.000 1.240 166 P CA -0.429 62.583 63.100 -0.145 0.000 0.798 166 P CB 0.572 31.955 31.700 -0.528 0.000 0.979 167 V N -1.952 118.053 119.914 0.151 0.000 2.823 167 V HA 0.658 4.779 4.120 0.003 0.000 0.312 167 V C -2.685 173.350 176.094 -0.098 0.000 1.072 167 V CA -3.011 59.272 62.300 -0.028 0.000 0.937 167 V CB 1.853 33.430 31.823 -0.410 0.000 1.013 167 V HN 0.360 nan 8.190 nan 0.000 0.430 168 P HA 0.280 nan 4.420 nan 0.000 0.284 168 P C 0.228 177.135 177.300 -0.655 0.000 1.343 168 P CA -0.282 62.273 63.100 -0.908 0.000 0.826 168 P CB 1.495 32.506 31.700 -1.149 0.000 0.956 169 K N 3.306 123.323 120.400 -0.639 0.000 2.074 169 K HA -0.189 4.132 4.320 0.003 0.000 0.209 169 K C 1.903 178.208 176.600 -0.493 0.000 1.048 169 K CA 2.305 58.126 56.287 -0.777 0.000 0.926 169 K CB -0.197 31.556 32.500 -1.244 0.000 0.713 169 K HN 0.447 nan 8.250 nan 0.000 0.444 170 S N 0.316 115.765 115.700 -0.419 0.000 2.356 170 S HA -0.159 4.313 4.470 0.003 0.000 0.223 170 S C 2.216 176.699 174.600 -0.195 0.000 1.032 170 S CA 1.131 59.166 58.200 -0.275 0.000 1.005 170 S CB -0.560 62.504 63.200 -0.226 0.000 0.867 170 S HN 0.413 nan 8.310 nan 0.000 0.449 171 A N 1.519 124.246 122.820 -0.155 0.000 1.877 171 A HA 0.059 4.381 4.320 0.003 0.000 0.216 171 A C 2.495 180.119 177.584 0.067 0.000 1.186 171 A CA 1.743 53.846 52.037 0.109 0.000 0.620 171 A CB -1.276 17.794 19.000 0.117 0.000 0.822 171 A HN 0.480 nan 8.150 nan 0.000 0.443 172 V N 0.170 119.902 119.914 -0.303 0.000 2.287 172 V HA -0.280 3.842 4.120 0.003 0.000 0.248 172 V C 2.453 178.487 176.094 -0.100 0.000 1.053 172 V CA 2.383 64.467 62.300 -0.359 0.000 1.027 172 V CB -0.809 30.698 31.823 -0.526 0.000 0.646 172 V HN 0.637 nan 8.190 nan 0.000 0.447 173 E N -0.331 119.789 120.200 -0.135 0.000 2.107 173 E HA -0.230 4.121 4.350 0.003 0.000 0.191 173 E C 2.266 178.779 176.600 -0.145 0.000 0.982 173 E CA 1.160 57.498 56.400 -0.104 0.000 0.809 173 E CB -0.071 29.550 29.700 -0.132 0.000 0.756 173 E HN 0.538 nan 8.360 nan 0.000 0.459 174 K N 0.213 120.462 120.400 -0.251 0.000 2.076 174 K HA -0.057 4.265 4.320 0.003 0.000 0.204 174 K C 1.231 177.457 176.600 -0.623 0.000 1.051 174 K CA 0.986 56.972 56.287 -0.502 0.000 0.949 174 K CB 0.107 32.167 32.500 -0.733 0.000 0.726 174 K HN 0.030 nan 8.250 nan 0.000 0.443 175 F N 0.409 120.399 119.950 0.067 0.000 2.695 175 F HA 0.284 4.813 4.527 0.003 0.000 0.303 175 F C 1.377 177.265 175.800 0.146 0.000 1.091 175 F CA 0.051 58.119 58.000 0.112 0.000 1.300 175 F CB 0.607 39.703 39.000 0.159 0.000 1.071 175 F HN 0.287 nan 8.300 nan 0.000 0.578 176 G N 2.005 110.951 108.800 0.245 0.000 2.596 176 G HA2 -0.465 3.497 3.960 0.003 0.000 0.295 176 G HA3 -0.465 3.497 3.960 0.003 0.000 0.295 176 G C 0.558 175.668 174.900 0.350 0.000 1.240 176 G CA 0.692 45.930 45.100 0.231 0.000 0.985 176 G HN 0.448 nan 8.290 nan 0.000 0.555 177 D N 0.600 121.144 120.400 0.241 0.000 2.358 177 D HA 0.099 4.740 4.640 0.003 0.000 0.241 177 D C 1.443 177.822 176.300 0.132 0.000 1.094 177 D CA 1.140 55.259 54.000 0.199 0.000 0.907 177 D CB -0.014 40.856 40.800 0.118 0.000 0.893 177 D HN 0.609 nan 8.370 nan 0.000 0.528 178 K N 0.165 120.680 120.400 0.191 0.000 2.414 178 K HA 0.100 4.421 4.320 0.003 0.000 0.204 178 K C 1.123 177.820 176.600 0.162 0.000 1.026 178 K CA -0.417 55.941 56.287 0.119 0.000 1.108 178 K CB 0.031 32.605 32.500 0.124 0.000 0.855 178 K HN 0.349 nan 8.250 nan 0.000 0.517 179 W N 1.559 122.950 121.300 0.153 0.000 2.425 179 W HA -0.131 4.531 4.660 0.003 0.000 0.277 179 W C 0.990 177.566 176.519 0.095 0.000 1.231 179 W CA 1.532 58.967 57.345 0.150 0.000 1.248 179 W CB -0.907 28.662 29.460 0.181 0.000 1.117 179 W HN -0.054 nan 8.180 nan 0.000 0.568 180 T N -1.068 113.211 114.554 -0.459 0.000 3.100 180 T HA -0.001 4.351 4.350 0.003 0.000 0.253 180 T C 0.968 175.660 174.700 -0.013 0.000 1.118 180 T CA 0.086 61.920 62.100 -0.443 0.000 1.058 180 T CB -0.182 68.351 68.868 -0.559 0.000 0.953 180 T HN -0.054 nan 8.240 nan 0.000 0.515 181 Q N 1.862 121.660 119.800 -0.004 0.000 2.432 181 Q HA 0.150 4.491 4.340 0.003 0.000 0.264 181 Q C -1.626 174.394 176.000 0.033 0.000 1.035 181 Q CA -1.645 54.179 55.803 0.035 0.000 0.908 181 Q CB 0.829 29.530 28.738 -0.061 0.000 1.280 181 Q HN 0.155 nan 8.270 nan 0.000 0.455 182 P HA -0.168 nan 4.420 nan 0.000 0.216 182 P C 0.619 177.916 177.300 -0.004 0.000 1.150 182 P CA 1.984 65.115 63.100 0.052 0.000 0.843 182 P CB 0.169 31.915 31.700 0.076 0.000 0.787 183 A N -1.278 121.513 122.820 -0.050 0.000 2.167 183 A HA -0.086 4.235 4.320 0.003 0.000 0.214 183 A C 1.849 179.326 177.584 -0.179 0.000 1.151 183 A CA 1.281 53.265 52.037 -0.089 0.000 0.735 183 A CB -0.721 18.221 19.000 -0.096 0.000 0.802 183 A HN 0.142 nan 8.150 nan 0.000 0.467 184 N N -1.047 117.514 118.700 -0.232 0.000 2.460 184 N HA 0.174 4.916 4.740 0.003 0.000 0.193 184 N C 0.495 175.977 175.510 -0.047 0.000 1.080 184 N CA -0.191 52.629 53.050 -0.384 0.000 0.869 184 N CB 0.087 38.161 38.487 -0.687 0.000 1.201 184 N HN 0.494 nan 8.380 nan 0.000 0.457 185 I N 1.859 122.469 120.570 0.067 0.000 2.872 185 I HA -0.060 4.112 4.170 0.003 0.000 0.291 185 I C -0.631 175.625 176.117 0.231 0.000 1.216 185 I CA 0.222 61.668 61.300 0.244 0.000 1.424 185 I CB 0.638 38.721 38.000 0.138 0.000 1.351 185 I HN -0.285 nan 8.210 nan 0.000 0.592 186 V N 6.355 126.467 119.914 0.329 0.000 2.483 186 V HA 0.433 4.554 4.120 0.003 0.000 0.297 186 V C -0.008 176.328 176.094 0.404 0.000 1.027 186 V CA -0.404 62.034 62.300 0.230 0.000 0.855 186 V CB 1.704 33.533 31.823 0.009 0.000 0.995 186 V HN 0.903 nan 8.190 nan 0.000 0.424 187 T N 0.394 115.154 114.554 0.345 0.000 2.907 187 T HA 0.504 4.856 4.350 0.003 0.000 0.290 187 T C 0.200 175.046 174.700 0.243 0.000 1.066 187 T CA -0.565 61.642 62.100 0.178 0.000 1.012 187 T CB 2.180 70.844 68.868 -0.342 0.000 1.184 187 T HN 0.590 nan 8.240 nan 0.000 0.522 188 N N -0.966 117.711 118.700 -0.038 0.000 2.118 188 N HA 0.216 4.957 4.740 0.003 0.000 0.226 188 N C 0.644 176.130 175.510 -0.040 0.000 1.305 188 N CA -0.249 52.738 53.050 -0.105 0.000 0.890 188 N CB 0.306 38.502 38.487 -0.485 0.000 1.118 188 N HN 0.821 nan 8.380 nan 0.000 0.511 189 G N 0.220 108.920 108.800 -0.167 0.000 2.508 189 G HA2 0.502 4.463 3.960 0.003 0.000 0.278 189 G HA3 0.502 4.463 3.960 0.003 0.000 0.278 189 G C 0.909 175.397 174.900 -0.687 0.000 1.389 189 G CA 0.057 44.969 45.100 -0.314 0.000 1.050 189 G HN 0.210 nan 8.290 nan 0.000 0.522 190 A N -1.678 120.523 122.820 -1.031 0.000 2.070 190 A HA 0.215 4.536 4.320 0.003 0.000 0.220 190 A C 0.495 177.595 177.584 -0.806 0.000 1.159 190 A CA 0.995 52.360 52.037 -1.120 0.000 0.656 190 A CB -0.384 18.134 19.000 -0.803 0.000 0.800 190 A HN 0.464 nan 8.150 nan 0.000 0.453 191 Y N -0.808 119.349 120.300 -0.237 0.000 2.621 191 Y HA 0.543 5.095 4.550 0.003 0.000 0.334 191 Y C 0.221 176.041 175.900 -0.133 0.000 1.074 191 Y CA -1.061 56.961 58.100 -0.131 0.000 1.149 191 Y CB 1.472 39.877 38.460 -0.092 0.000 1.302 191 Y HN 0.203 nan 8.280 nan 0.000 0.501 192 K N 0.539 120.983 120.400 0.073 0.000 2.435 192 K HA 0.651 4.973 4.320 0.003 0.000 0.251 192 K C -1.888 174.728 176.600 0.027 0.000 0.954 192 K CA -1.096 55.198 56.287 0.012 0.000 0.820 192 K CB 2.186 34.698 32.500 0.019 0.000 1.292 192 K HN 0.502 nan 8.250 nan 0.000 0.436 193 L N 2.506 123.726 121.223 -0.004 0.000 2.361 193 L HA 0.224 4.566 4.340 0.003 0.000 0.278 193 L C 0.898 177.786 176.870 0.029 0.000 1.113 193 L CA 0.600 55.437 54.840 -0.006 0.000 0.849 193 L CB 0.735 42.780 42.059 -0.024 0.000 1.155 193 L HN 0.948 nan 8.230 nan 0.000 0.452 194 K N 3.099 123.522 120.400 0.038 0.000 2.240 194 K HA 0.214 4.536 4.320 0.003 0.000 0.202 194 K C -0.193 176.441 176.600 0.058 0.000 1.053 194 K CA 0.221 56.535 56.287 0.046 0.000 0.973 194 K CB 0.474 33.002 32.500 0.047 0.000 0.924 194 K HN 0.709 nan 8.250 nan 0.000 0.477 195 N N -0.792 117.951 118.700 0.072 0.000 2.329 195 N HA 0.152 4.894 4.740 0.003 0.000 0.282 195 N C -2.042 173.582 175.510 0.190 0.000 1.198 195 N CA -0.470 52.645 53.050 0.108 0.000 0.790 195 N CB 1.487 40.026 38.487 0.086 0.000 1.579 195 N HN 0.077 nan 8.380 nan 0.000 0.475 196 W N 2.034 123.324 121.300 -0.017 0.000 2.957 196 W HA 0.460 5.122 4.660 0.003 0.000 0.327 196 W C -2.084 174.422 176.519 -0.021 0.000 1.039 196 W CA -0.604 56.728 57.345 -0.021 0.000 1.257 196 W CB 0.413 29.851 29.460 -0.038 0.000 1.238 196 W HN 0.122 nan 8.180 nan 0.000 0.406 197 V N 6.792 126.855 119.914 0.248 0.000 2.350 197 V HA 0.253 4.375 4.120 0.003 0.000 0.285 197 V C 0.229 176.365 176.094 0.069 0.000 1.014 197 V CA -0.987 61.346 62.300 0.054 0.000 0.831 197 V CB 1.409 33.257 31.823 0.041 0.000 1.000 197 V HN 0.208 nan 8.190 nan 0.000 0.433 198 V N 6.231 126.083 119.914 -0.103 0.000 2.584 198 V HA -0.024 4.098 4.120 0.003 0.000 0.303 198 V C 1.246 177.354 176.094 0.023 0.000 1.035 198 V CA 1.169 63.435 62.300 -0.056 0.000 1.172 198 V CB -0.801 30.909 31.823 -0.189 0.000 0.896 198 V HN 1.155 nan 8.190 nan 0.000 0.486 199 N N 2.009 120.757 118.700 0.081 0.000 2.828 199 N HA -0.210 4.532 4.740 0.003 0.000 0.248 199 N C 0.840 176.381 175.510 0.053 0.000 1.044 199 N CA 1.239 54.325 53.050 0.060 0.000 0.851 199 N CB -0.452 38.054 38.487 0.031 0.000 1.136 199 N HN 0.894 nan 8.380 nan 0.000 0.572 200 E N -0.351 119.893 120.200 0.072 0.000 2.520 200 E HA 0.200 4.552 4.350 0.003 0.000 0.201 200 E C 0.425 177.068 176.600 0.071 0.000 0.894 200 E CA 0.242 56.677 56.400 0.057 0.000 1.161 200 E CB 0.656 30.382 29.700 0.043 0.000 1.137 200 E HN 0.389 nan 8.360 nan 0.000 0.510 201 R N 0.128 120.695 120.500 0.110 0.000 2.709 201 R HA 0.525 4.867 4.340 0.003 0.000 0.270 201 R C -1.778 174.609 176.300 0.145 0.000 1.038 201 R CA -0.663 55.497 56.100 0.101 0.000 0.872 201 R CB 0.734 31.075 30.300 0.068 0.000 1.259 201 R HN -0.070 nan 8.270 nan 0.000 0.473 202 I N 1.770 122.391 120.570 0.084 0.000 2.436 202 I HA 0.415 4.587 4.170 0.003 0.000 0.289 202 I C -0.911 175.233 176.117 0.045 0.000 1.010 202 I CA -1.204 60.107 61.300 0.018 0.000 1.098 202 I CB 2.437 40.340 38.000 -0.162 0.000 1.266 202 I HN 0.333 nan 8.210 nan 0.000 0.434 203 V N 7.302 127.238 119.914 0.038 0.000 2.448 203 V HA 0.479 4.601 4.120 0.003 0.000 0.295 203 V C -0.174 175.935 176.094 0.026 0.000 1.025 203 V CA -0.551 61.767 62.300 0.031 0.000 0.859 203 V CB 1.772 33.616 31.823 0.034 0.000 0.988 203 V HN 0.454 nan 8.190 nan 0.000 0.431 204 L N 5.121 126.356 121.223 0.020 0.000 2.334 204 L HA 0.734 5.076 4.340 0.003 0.000 0.276 204 L C 0.118 177.054 176.870 0.111 0.000 1.014 204 L CA -0.484 54.382 54.840 0.044 0.000 0.815 204 L CB 1.859 43.911 42.059 -0.010 0.000 1.268 204 L HN 0.809 nan 8.230 nan 0.000 0.428 205 E N 2.180 122.485 120.200 0.174 0.000 2.339 205 E HA 0.445 4.797 4.350 0.003 0.000 0.262 205 E C -0.750 175.993 176.600 0.239 0.000 0.934 205 E CA -1.168 55.356 56.400 0.207 0.000 0.802 205 E CB 1.816 31.576 29.700 0.100 0.000 1.275 205 E HN 0.441 nan 8.360 nan 0.000 0.427 206 R N 0.968 121.527 120.500 0.099 0.000 2.583 206 R HA -0.062 4.280 4.340 0.003 0.000 0.274 206 R C -0.588 175.639 176.300 -0.121 0.000 0.998 206 R CA 0.138 56.140 56.100 -0.163 0.000 1.081 206 R CB 0.230 30.471 30.300 -0.097 0.000 0.940 206 R HN 0.564 nan 8.270 nan 0.000 0.413 207 N N 5.349 123.927 118.700 -0.204 0.000 2.485 207 N HA 0.227 4.969 4.740 0.003 0.000 0.243 207 N C -2.187 173.305 175.510 -0.029 0.000 0.987 207 N CA -2.437 50.569 53.050 -0.074 0.000 0.940 207 N CB 1.716 40.159 38.487 -0.073 0.000 1.122 207 N HN 0.343 nan 8.380 nan 0.000 0.509 208 P HA -0.109 nan 4.420 nan 0.000 0.219 208 P C 0.609 177.931 177.300 0.037 0.000 1.146 208 P CA 1.139 64.246 63.100 0.011 0.000 0.808 208 P CB 0.361 32.072 31.700 0.020 0.000 0.779 209 Q N -2.184 117.656 119.800 0.067 0.000 2.444 209 Q HA -0.020 4.322 4.340 0.003 0.000 0.206 209 Q C 0.327 176.403 176.000 0.126 0.000 0.948 209 Q CA -0.036 55.823 55.803 0.093 0.000 0.946 209 Q CB -0.620 28.189 28.738 0.119 0.000 1.027 209 Q HN 0.345 nan 8.270 nan 0.000 0.513 210 Y N 2.198 122.466 120.300 -0.053 0.000 2.620 210 Y HA -0.157 4.394 4.550 0.003 0.000 0.330 210 Y C 1.311 177.160 175.900 -0.085 0.000 1.186 210 Y CA -0.702 57.338 58.100 -0.100 0.000 1.467 210 Y CB 0.314 38.637 38.460 -0.228 0.000 1.262 210 Y HN 0.247 nan 8.280 nan 0.000 0.550 211 W N 4.200 125.187 121.300 -0.520 0.000 2.350 211 W HA -0.172 4.490 4.660 0.002 0.000 0.289 211 W C 0.083 176.284 176.519 -0.530 0.000 1.215 211 W CA 1.337 58.416 57.345 -0.443 0.000 1.236 211 W CB -0.256 29.006 29.460 -0.330 0.000 1.130 211 W HN 0.508 nan 8.180 nan 0.000 0.541 212 D N 0.779 119.955 120.400 -2.041 0.000 2.427 212 D HA -0.024 4.617 4.640 0.003 0.000 0.224 212 D C 1.468 177.409 176.300 -0.599 0.000 1.157 212 D CA 0.031 53.166 54.000 -1.441 0.000 0.828 212 D CB -0.622 39.059 40.800 -1.865 0.000 0.974 212 D HN 0.050 nan 8.370 nan 0.000 0.498 213 N N 0.479 118.946 118.700 -0.388 0.000 2.192 213 N HA -0.189 4.552 4.740 0.003 0.000 0.188 213 N C 1.637 177.087 175.510 -0.100 0.000 1.013 213 N CA 1.594 54.578 53.050 -0.110 0.000 0.863 213 N CB 0.004 38.457 38.487 -0.057 0.000 0.990 213 N HN 0.124 nan 8.380 nan 0.000 0.430 214 A N 0.149 122.904 122.820 -0.109 0.000 2.070 214 A HA -0.087 4.235 4.320 0.003 0.000 0.220 214 A C 1.839 179.389 177.584 -0.056 0.000 1.159 214 A CA 1.128 53.127 52.037 -0.063 0.000 0.656 214 A CB -0.231 18.740 19.000 -0.047 0.000 0.800 214 A HN 0.289 nan 8.150 nan 0.000 0.453 215 K N -0.082 120.270 120.400 -0.080 0.000 2.404 215 K HA 0.058 4.380 4.320 0.003 0.000 0.194 215 K C -0.188 176.405 176.600 -0.010 0.000 1.023 215 K CA 0.159 56.419 56.287 -0.045 0.000 1.094 215 K CB 0.083 32.544 32.500 -0.064 0.000 0.841 215 K HN 0.317 nan 8.250 nan 0.000 0.523 216 T N 1.189 115.730 114.554 -0.022 0.000 2.851 216 T HA 0.097 4.449 4.350 0.003 0.000 0.298 216 T C 1.467 176.188 174.700 0.035 0.000 0.977 216 T CA -0.144 61.956 62.100 0.001 0.000 1.126 216 T CB 1.746 70.555 68.868 -0.097 0.000 0.916 216 T HN -0.210 nan 8.240 nan 0.000 0.529 217 V N 3.133 123.108 119.914 0.101 0.000 2.806 217 V HA 0.145 4.266 4.120 0.003 0.000 0.239 217 V C 1.017 177.193 176.094 0.137 0.000 1.113 217 V CA 0.240 62.609 62.300 0.115 0.000 1.137 217 V CB 0.084 32.002 31.823 0.158 0.000 0.865 217 V HN 0.715 nan 8.190 nan 0.000 0.482 218 I N 2.934 123.621 120.570 0.195 0.000 2.587 218 I HA 0.049 4.221 4.170 0.003 0.000 0.284 218 I C 1.039 177.308 176.117 0.253 0.000 1.134 218 I CA 0.565 61.988 61.300 0.205 0.000 1.410 218 I CB 0.195 38.307 38.000 0.187 0.000 1.392 218 I HN 0.341 nan 8.210 nan 0.000 0.545 219 N N 4.773 123.571 118.700 0.164 0.000 2.415 219 N HA -0.024 4.717 4.740 0.003 0.000 0.176 219 N C 0.491 176.116 175.510 0.192 0.000 1.042 219 N CA 0.451 53.590 53.050 0.149 0.000 0.902 219 N CB 0.646 39.180 38.487 0.078 0.000 0.986 219 N HN 0.657 nan 8.380 nan 0.000 0.447 220 Q N 0.370 120.259 119.800 0.148 0.000 2.320 220 Q HA 0.442 4.784 4.340 0.003 0.000 0.272 220 Q C -2.137 173.845 176.000 -0.030 0.000 1.023 220 Q CA -0.484 55.368 55.803 0.082 0.000 0.855 220 Q CB 2.574 31.340 28.738 0.045 0.000 1.367 220 Q HN -0.105 nan 8.270 nan 0.000 0.406 221 V N 2.559 122.399 119.914 -0.124 0.000 2.760 221 V HA 0.724 4.845 4.120 0.003 0.000 0.309 221 V C -1.398 174.578 176.094 -0.196 0.000 1.077 221 V CA -0.051 62.101 62.300 -0.246 0.000 0.910 221 V CB 2.448 34.005 31.823 -0.443 0.000 1.008 221 V HN 0.892 nan 8.190 nan 0.000 0.424 222 T N 6.449 120.869 114.554 -0.222 0.000 2.823 222 T HA 0.615 4.967 4.350 0.003 0.000 0.279 222 T C -1.325 173.215 174.700 -0.268 0.000 0.998 222 T CA -0.012 62.005 62.100 -0.139 0.000 0.994 222 T CB 1.141 69.966 68.868 -0.072 0.000 0.960 222 T HN 0.571 nan 8.240 nan 0.000 0.448 223 Y N 2.153 122.399 120.300 -0.090 0.000 2.328 223 Y HA 0.538 5.090 4.550 0.003 0.000 0.337 223 Y C 0.061 175.920 175.900 -0.069 0.000 0.966 223 Y CA -0.997 57.047 58.100 -0.093 0.000 1.136 223 Y CB 1.000 39.381 38.460 -0.130 0.000 1.170 223 Y HN 0.389 nan 8.280 nan 0.000 0.470 224 L N 5.924 127.189 121.223 0.069 0.000 2.352 224 L HA 0.522 4.864 4.340 0.003 0.000 0.269 224 L C -2.007 174.865 176.870 0.003 0.000 1.034 224 L CA -1.958 52.900 54.840 0.031 0.000 0.806 224 L CB 1.659 43.723 42.059 0.007 0.000 1.244 224 L HN 0.420 nan 8.230 nan 0.000 0.447 225 P HA 0.270 nan 4.420 nan 0.000 0.263 225 P C -0.336 176.918 177.300 -0.077 0.000 1.821 225 P CA -0.068 63.001 63.100 -0.052 0.000 1.186 225 P CB 0.064 31.767 31.700 0.006 0.000 1.623 226 I N 1.242 121.763 120.570 -0.082 0.000 2.379 226 I HA 0.032 4.204 4.170 0.003 0.000 0.290 226 I C 1.702 177.755 176.117 -0.107 0.000 1.063 226 I CA 0.071 61.330 61.300 -0.067 0.000 1.351 226 I CB 0.949 38.929 38.000 -0.034 0.000 1.410 226 I HN 0.017 nan 8.210 nan 0.000 0.505 227 S N 2.392 118.040 115.700 -0.087 0.000 2.501 227 S HA -0.031 4.441 4.470 0.003 0.000 0.220 227 S C 1.026 175.591 174.600 -0.058 0.000 0.997 227 S CA -0.277 57.863 58.200 -0.100 0.000 0.919 227 S CB 0.055 63.215 63.200 -0.067 0.000 0.778 227 S HN 0.613 nan 8.310 nan 0.000 0.523 228 S N 1.288 116.969 115.700 -0.033 0.000 2.481 228 S HA 0.220 4.691 4.470 0.003 0.000 0.276 228 S C 0.626 175.213 174.600 -0.020 0.000 1.247 228 S CA -0.523 57.666 58.200 -0.019 0.000 1.053 228 S CB 0.743 63.939 63.200 -0.006 0.000 0.925 228 S HN 0.364 nan 8.310 nan 0.000 0.491 229 E N 3.641 123.826 120.200 -0.024 0.000 2.208 229 E HA -0.036 4.315 4.350 0.003 0.000 0.193 229 E C 1.854 178.451 176.600 -0.006 0.000 0.988 229 E CA 0.737 57.130 56.400 -0.012 0.000 0.828 229 E CB -0.136 29.551 29.700 -0.021 0.000 0.763 229 E HN 0.552 nan 8.360 nan 0.000 0.478 230 V N 0.702 120.611 119.914 -0.008 0.000 2.295 230 V HA -0.272 3.850 4.120 0.003 0.000 0.246 230 V C 2.085 178.184 176.094 0.008 0.000 1.049 230 V CA 2.250 64.550 62.300 0.000 0.000 1.024 230 V CB -0.686 31.136 31.823 -0.002 0.000 0.648 230 V HN 0.346 nan 8.190 nan 0.000 0.447 231 T N -0.573 113.985 114.554 0.006 0.000 2.788 231 T HA -0.203 4.149 4.350 0.003 0.000 0.268 231 T C 1.734 176.446 174.700 0.020 0.000 1.044 231 T CA 1.632 63.739 62.100 0.012 0.000 1.139 231 T CB -0.360 68.512 68.868 0.006 0.000 0.867 231 T HN 0.558 nan 8.240 nan 0.000 0.454 232 D N 1.118 121.527 120.400 0.016 0.000 2.084 232 D HA -0.090 4.551 4.640 0.003 0.000 0.194 232 D C 2.164 178.493 176.300 0.048 0.000 0.990 232 D CA 0.886 54.902 54.000 0.027 0.000 0.826 232 D CB -0.507 40.305 40.800 0.020 0.000 0.971 232 D HN 0.185 nan 8.370 nan 0.000 0.453 233 V N 1.096 121.026 119.914 0.026 0.000 2.332 233 V HA -0.244 3.877 4.120 0.003 0.000 0.248 233 V C 2.312 178.460 176.094 0.090 0.000 1.055 233 V CA 1.806 64.127 62.300 0.035 0.000 1.038 233 V CB -0.699 31.122 31.823 -0.004 0.000 0.651 233 V HN 0.253 nan 8.190 nan 0.000 0.450 234 N N 0.346 119.079 118.700 0.056 0.000 2.104 234 N HA -0.169 4.572 4.740 0.003 0.000 0.190 234 N C 1.972 177.519 175.510 0.062 0.000 1.024 234 N CA 1.530 54.612 53.050 0.052 0.000 0.853 234 N CB -0.366 38.139 38.487 0.030 0.000 1.008 234 N HN 0.490 nan 8.380 nan 0.000 0.424 235 R N -0.605 119.933 120.500 0.062 0.000 2.115 235 R HA -0.098 4.244 4.340 0.003 0.000 0.230 235 R C 2.026 178.368 176.300 0.071 0.000 1.111 235 R CA 0.704 56.835 56.100 0.052 0.000 0.976 235 R CB -0.378 29.945 30.300 0.038 0.000 0.870 235 R HN 0.358 nan 8.270 nan 0.000 0.445 236 Y N 1.759 122.045 120.300 -0.024 0.000 2.114 236 Y HA -0.220 4.332 4.550 0.003 0.000 0.284 236 Y C 2.197 178.081 175.900 -0.027 0.000 1.143 236 Y CA 1.543 59.620 58.100 -0.039 0.000 1.135 236 Y CB 0.023 38.443 38.460 -0.068 0.000 0.980 236 Y HN -0.147 nan 8.280 nan 0.000 0.499 237 R N -0.142 120.440 120.500 0.136 0.000 2.120 237 R HA -0.130 4.212 4.340 0.003 0.000 0.234 237 R C 2.452 178.740 176.300 -0.020 0.000 1.123 237 R CA 1.432 57.558 56.100 0.042 0.000 0.975 237 R CB -0.670 29.684 30.300 0.090 0.000 0.866 237 R HN 0.489 nan 8.270 nan 0.000 0.446 238 S N -0.591 115.107 115.700 -0.003 0.000 2.603 238 S HA 0.027 4.498 4.470 0.003 0.000 0.229 238 S C 1.437 176.025 174.600 -0.019 0.000 0.972 238 S CA 0.801 58.997 58.200 -0.006 0.000 0.935 238 S CB 0.288 63.491 63.200 0.005 0.000 0.769 238 S HN 0.555 nan 8.310 nan 0.000 0.536 239 G N 0.963 109.731 108.800 -0.054 0.000 2.194 239 G HA2 -0.295 3.666 3.960 0.003 0.000 0.236 239 G HA3 -0.295 3.666 3.960 0.003 0.000 0.236 239 G C 0.598 175.492 174.900 -0.010 0.000 0.987 239 G CA 0.419 45.503 45.100 -0.027 0.000 0.635 239 G HN 0.559 nan 8.290 nan 0.000 0.520 240 E N -0.192 119.999 120.200 -0.015 0.000 2.216 240 E HA 0.161 4.512 4.350 0.003 0.000 0.192 240 E C 0.802 177.401 176.600 -0.001 0.000 0.988 240 E CA 0.356 56.755 56.400 -0.002 0.000 0.834 240 E CB -0.000 29.701 29.700 0.003 0.000 0.772 240 E HN 0.624 nan 8.360 nan 0.000 0.479 241 I N 1.139 121.702 120.570 -0.011 0.000 2.474 241 I HA 0.109 4.280 4.170 0.003 0.000 0.294 241 I C 0.273 176.377 176.117 -0.023 0.000 1.005 241 I CA -0.666 60.642 61.300 0.013 0.000 1.113 241 I CB 1.854 39.902 38.000 0.080 0.000 1.289 241 I HN -0.096 nan 8.210 nan 0.000 0.436 242 D N 5.080 125.474 120.400 -0.009 0.000 2.277 242 D HA 0.153 4.794 4.640 0.003 0.000 0.209 242 D C 0.179 176.485 176.300 0.009 0.000 0.970 242 D CA 1.265 55.225 54.000 -0.066 0.000 0.874 242 D CB 0.630 41.417 40.800 -0.022 0.000 0.982 242 D HN 0.396 nan 8.370 nan 0.000 0.504 243 M N 1.063 120.661 119.600 -0.004 0.000 2.165 243 M HA 0.160 4.641 4.480 0.003 0.000 0.283 243 M C -0.292 175.966 176.300 -0.070 0.000 0.978 243 M CA -0.466 54.776 55.300 -0.096 0.000 0.948 243 M CB 2.547 35.012 32.600 -0.225 0.000 1.599 243 M HN -0.221 nan 8.290 nan 0.000 0.450 244 T N -0.574 113.900 114.554 -0.133 0.000 2.813 244 T HA 0.283 4.635 4.350 0.003 0.000 0.297 244 T C -0.201 174.462 174.700 -0.062 0.000 1.036 244 T CA -0.361 61.684 62.100 -0.091 0.000 1.044 244 T CB 0.927 69.684 68.868 -0.186 0.000 0.993 244 T HN 0.484 nan 8.240 nan 0.000 0.535 245 Y N 2.051 122.285 120.300 -0.110 0.000 2.385 245 Y HA 0.202 4.754 4.550 0.003 0.000 0.346 245 Y C 1.042 176.885 175.900 -0.095 0.000 1.270 245 Y CA -0.700 57.343 58.100 -0.095 0.000 1.472 245 Y CB 0.461 38.872 38.460 -0.083 0.000 1.354 245 Y HN 0.813 nan 8.280 nan 0.000 0.611 246 N N 2.995 121.206 118.700 -0.816 0.000 3.324 246 N HA 0.134 4.876 4.740 0.003 0.000 0.302 246 N C -1.772 173.545 175.510 -0.322 0.000 1.360 246 N CA -0.231 52.519 53.050 -0.500 0.000 1.190 246 N CB -0.692 37.534 38.487 -0.436 0.000 1.462 246 N HN 0.409 nan 8.380 nan 0.000 0.532 247 N N 1.083 119.725 118.700 -0.095 0.000 2.480 247 N HA 0.294 5.036 4.740 0.003 0.000 0.289 247 N C -0.895 174.624 175.510 0.016 0.000 1.073 247 N CA -0.317 52.776 53.050 0.071 0.000 0.885 247 N CB 1.483 40.086 38.487 0.193 0.000 1.421 247 N HN 0.217 nan 8.380 nan 0.000 0.503 248 M N 2.323 121.906 119.600 -0.028 0.000 2.363 248 M HA 0.483 4.965 4.480 0.003 0.000 0.343 248 M C -2.213 174.050 176.300 -0.062 0.000 1.165 248 M CA -2.303 52.978 55.300 -0.031 0.000 1.046 248 M CB 1.167 33.757 32.600 -0.017 0.000 1.648 248 M HN 0.166 nan 8.290 nan 0.000 0.452 249 P HA 0.223 nan 4.420 nan 0.000 0.271 249 P C 0.651 177.928 177.300 -0.038 0.000 1.216 249 P CA -0.049 63.031 63.100 -0.033 0.000 0.776 249 P CB 0.947 32.642 31.700 -0.008 0.000 0.881 250 I N 1.166 121.694 120.570 -0.070 0.000 2.333 250 I HA -0.209 3.963 4.170 0.003 0.000 0.246 250 I C 1.985 178.093 176.117 -0.014 0.000 1.106 250 I CA 1.315 62.569 61.300 -0.077 0.000 1.411 250 I CB -0.278 37.660 38.000 -0.102 0.000 1.082 250 I HN 0.317 nan 8.210 nan 0.000 0.420 251 E N 1.119 121.310 120.200 -0.014 0.000 2.055 251 E HA -0.242 4.110 4.350 0.003 0.000 0.209 251 E C 1.867 178.481 176.600 0.024 0.000 1.036 251 E CA 1.677 58.077 56.400 0.000 0.000 0.849 251 E CB -0.371 29.326 29.700 -0.005 0.000 0.767 251 E HN 0.455 nan 8.360 nan 0.000 0.461 252 L N -0.635 120.611 121.223 0.038 0.000 2.592 252 L HA 0.209 4.551 4.340 0.003 0.000 0.227 252 L C 1.759 178.673 176.870 0.073 0.000 1.127 252 L CA -0.250 54.615 54.840 0.041 0.000 0.884 252 L CB -0.160 41.912 42.059 0.022 0.000 1.065 252 L HN 0.027 nan 8.230 nan 0.000 0.457 253 F N 1.372 121.286 119.950 -0.061 0.000 2.134 253 F HA -0.201 4.327 4.527 0.003 0.000 0.299 253 F C 2.725 178.489 175.800 -0.060 0.000 1.097 253 F CA 1.636 59.595 58.000 -0.069 0.000 1.264 253 F CB 0.021 38.975 39.000 -0.076 0.000 1.001 253 F HN 0.059 nan 8.300 nan 0.000 0.479 254 Q N 0.592 120.445 119.800 0.089 0.000 2.084 254 Q HA -0.212 4.130 4.340 0.003 0.000 0.202 254 Q C 2.213 178.155 176.000 -0.096 0.000 0.978 254 Q CA 1.652 57.443 55.803 -0.019 0.000 0.844 254 Q CB -0.254 28.507 28.738 0.039 0.000 0.898 254 Q HN 0.369 nan 8.270 nan 0.000 0.426 255 K N 0.271 120.636 120.400 -0.059 0.000 2.044 255 K HA -0.136 4.186 4.320 0.003 0.000 0.210 255 K C 2.205 178.738 176.600 -0.113 0.000 1.049 255 K CA 1.138 57.385 56.287 -0.066 0.000 0.927 255 K CB -0.321 32.158 32.500 -0.036 0.000 0.713 255 K HN 0.114 nan 8.250 nan 0.000 0.443 256 L N 0.493 121.619 121.223 -0.162 0.000 2.046 256 L HA -0.212 4.130 4.340 0.003 0.000 0.208 256 L C 2.364 179.080 176.870 -0.257 0.000 1.077 256 L CA 1.180 55.899 54.840 -0.201 0.000 0.747 256 L CB -0.370 41.545 42.059 -0.240 0.000 0.896 256 L HN 0.063 nan 8.230 nan 0.000 0.432 257 K N 0.241 120.411 120.400 -0.383 0.000 2.063 257 K HA -0.165 4.157 4.320 0.003 0.000 0.208 257 K C 2.083 178.566 176.600 -0.195 0.000 1.048 257 K CA 1.415 57.490 56.287 -0.353 0.000 0.928 257 K CB 0.063 32.287 32.500 -0.461 0.000 0.713 257 K HN 0.027 nan 8.250 nan 0.000 0.442 258 K N 0.261 120.570 120.400 -0.151 0.000 2.137 258 K HA -0.018 4.304 4.320 0.003 0.000 0.202 258 K C 1.932 178.486 176.600 -0.077 0.000 1.052 258 K CA 1.210 57.440 56.287 -0.095 0.000 0.961 258 K CB 0.068 32.525 32.500 -0.072 0.000 0.741 258 K HN 0.342 nan 8.250 nan 0.000 0.452 259 E N 0.531 120.683 120.200 -0.081 0.000 2.230 259 E HA 0.020 4.372 4.350 0.003 0.000 0.192 259 E C 0.645 177.212 176.600 -0.054 0.000 0.987 259 E CA 0.590 56.956 56.400 -0.057 0.000 0.841 259 E CB 0.243 29.916 29.700 -0.045 0.000 0.783 259 E HN 0.318 nan 8.360 nan 0.000 0.481 260 I N -3.470 117.055 120.570 -0.076 0.000 2.914 260 I HA 0.241 4.413 4.170 0.003 0.000 0.303 260 I C -2.431 173.630 176.117 -0.094 0.000 1.553 260 I CA -1.602 59.659 61.300 -0.065 0.000 0.799 260 I CB 1.186 39.163 38.000 -0.038 0.000 2.056 260 I HN -0.252 nan 8.210 nan 0.000 0.613 261 P HA -0.210 nan 4.420 nan 0.000 0.218 261 P C 0.761 178.006 177.300 -0.091 0.000 1.154 261 P CA 1.720 64.759 63.100 -0.101 0.000 0.872 261 P CB -0.022 31.632 31.700 -0.076 0.000 0.790 262 N N -0.519 118.138 118.700 -0.071 0.000 2.461 262 N HA -0.034 4.707 4.740 0.003 0.000 0.188 262 N C 1.273 176.737 175.510 -0.077 0.000 1.134 262 N CA 0.526 53.539 53.050 -0.063 0.000 0.878 262 N CB -0.009 38.451 38.487 -0.046 0.000 0.972 262 N HN 0.439 nan 8.380 nan 0.000 0.456 263 E N 0.040 120.183 120.200 -0.094 0.000 2.431 263 E HA 0.106 4.458 4.350 0.003 0.000 0.200 263 E C -0.085 176.420 176.600 -0.158 0.000 0.995 263 E CA -0.008 56.326 56.400 -0.110 0.000 0.915 263 E CB 0.824 30.491 29.700 -0.053 0.000 0.930 263 E HN -0.030 nan 8.360 nan 0.000 0.496 264 V N 4.083 123.903 119.914 -0.157 0.000 2.326 264 V HA 0.085 4.207 4.120 0.003 0.000 0.249 264 V C 0.096 176.134 176.094 -0.093 0.000 1.114 264 V CA -0.055 62.142 62.300 -0.171 0.000 1.028 264 V CB -0.280 31.398 31.823 -0.242 0.000 1.170 264 V HN 0.119 nan 8.190 nan 0.000 0.494 265 R N 3.762 124.220 120.500 -0.070 0.000 2.265 265 R HA 0.559 4.901 4.340 0.003 0.000 0.314 265 R C -0.755 175.562 176.300 0.028 0.000 1.053 265 R CA -0.443 55.660 56.100 0.005 0.000 0.931 265 R CB 1.525 31.877 30.300 0.087 0.000 1.024 265 R HN 0.396 nan 8.270 nan 0.000 0.457 266 V N 4.175 124.110 119.914 0.033 0.000 2.445 266 V HA 0.277 4.398 4.120 0.003 0.000 0.283 266 V C -0.560 175.546 176.094 0.019 0.000 1.014 266 V CA -0.722 61.606 62.300 0.047 0.000 0.852 266 V CB 1.772 33.647 31.823 0.088 0.000 1.021 266 V HN 0.660 nan 8.190 nan 0.000 0.435 267 D N 4.442 124.845 120.400 0.005 0.000 2.547 267 D HA 0.497 5.139 4.640 0.003 0.000 0.231 267 D C -2.798 173.508 176.300 0.009 0.000 1.099 267 D CA -1.453 52.535 54.000 -0.020 0.000 0.901 267 D CB 3.103 43.864 40.800 -0.064 0.000 1.478 267 D HN 0.189 nan 8.370 nan 0.000 0.471 268 P HA 0.048 nan 4.420 nan 0.000 0.268 268 P C -0.966 176.451 177.300 0.196 0.000 1.208 268 P CA 0.218 63.335 63.100 0.029 0.000 0.777 268 P CB 0.284 31.952 31.700 -0.054 0.000 0.875 269 Y N 1.627 122.009 120.300 0.136 0.000 2.358 269 Y HA 0.292 4.844 4.550 0.003 0.000 0.324 269 Y C -1.019 175.045 175.900 0.273 0.000 1.123 269 Y CA -1.116 57.081 58.100 0.162 0.000 1.067 269 Y CB 1.040 39.581 38.460 0.136 0.000 1.230 269 Y HN 0.152 nan 8.280 nan 0.000 0.429 270 L N 6.233 127.589 121.223 0.222 0.000 2.437 270 L HA 0.298 4.640 4.340 0.003 0.000 0.243 270 L C -0.766 176.069 176.870 -0.059 0.000 1.346 270 L CA 0.264 55.127 54.840 0.038 0.000 1.233 270 L CB -0.674 41.396 42.059 0.019 0.000 1.436 270 L HN 0.555 nan 8.230 nan 0.000 0.416 271 c N -0.443 118.098 118.600 -0.098 0.000 2.797 271 c HA 0.701 5.273 4.570 0.003 0.000 0.306 271 c C 0.313 174.586 174.090 0.304 0.000 1.207 271 c CA -0.687 55.581 56.329 -0.102 0.000 1.507 271 c CB 2.138 44.110 42.510 -0.897 0.000 2.028 271 c HN 0.457 nan 8.230 nan 0.000 0.475 272 T N 1.159 115.981 114.554 0.447 0.000 2.848 272 T HA 0.421 4.773 4.350 0.003 0.000 0.285 272 T C -1.326 173.725 174.700 0.585 0.000 0.995 272 T CA -0.206 62.187 62.100 0.489 0.000 0.970 272 T CB 0.920 69.996 68.868 0.347 0.000 0.976 272 T HN 0.598 nan 8.240 nan 0.000 0.441 273 Y N 4.490 124.868 120.300 0.130 0.000 2.326 273 Y HA 0.579 5.131 4.550 0.003 0.000 0.337 273 Y C -0.685 175.128 175.900 -0.145 0.000 1.023 273 Y CA -0.608 57.343 58.100 -0.248 0.000 1.143 273 Y CB 0.524 38.146 38.460 -1.397 0.000 1.183 273 Y HN 0.771 nan 8.280 nan 0.000 0.485 274 Y N 2.175 122.344 120.300 -0.219 0.000 2.670 274 Y HA 0.556 5.107 4.550 0.003 0.000 0.334 274 Y C -2.238 173.421 175.900 -0.401 0.000 1.185 274 Y CA -2.063 55.947 58.100 -0.150 0.000 1.053 274 Y CB 0.993 39.444 38.460 -0.014 0.000 1.298 274 Y HN 0.408 nan 8.280 nan 0.000 0.459 275 Y N 1.312 121.710 120.300 0.163 0.000 2.367 275 Y HA 0.278 4.829 4.550 0.003 0.000 0.342 275 Y C 0.175 176.146 175.900 0.117 0.000 0.979 275 Y CA -0.572 57.586 58.100 0.097 0.000 1.161 275 Y CB 1.405 40.013 38.460 0.246 0.000 1.155 275 Y HN 0.614 nan 8.280 nan 0.000 0.503 276 E N 4.446 124.682 120.200 0.060 0.000 2.223 276 E HA 0.303 4.655 4.350 0.003 0.000 0.282 276 E C -1.007 175.698 176.600 0.175 0.000 1.046 276 E CA -0.260 56.208 56.400 0.114 0.000 0.857 276 E CB 0.555 30.225 29.700 -0.051 0.000 1.055 276 E HN 0.592 nan 8.360 nan 0.000 0.409 277 I N 4.326 124.937 120.570 0.068 0.000 2.359 277 I HA 0.085 4.256 4.170 0.003 0.000 0.294 277 I C 0.350 176.373 176.117 -0.157 0.000 0.987 277 I CA -0.775 60.452 61.300 -0.121 0.000 1.225 277 I CB 1.174 39.086 38.000 -0.147 0.000 1.366 277 I HN 0.482 nan 8.210 nan 0.000 0.466 278 N N 5.097 123.503 118.700 -0.489 0.000 2.410 278 N HA -0.003 4.739 4.740 0.003 0.000 0.281 278 N C 0.540 175.909 175.510 -0.235 0.000 1.241 278 N CA 0.401 53.117 53.050 -0.558 0.000 0.998 278 N CB 0.014 37.771 38.487 -1.218 0.000 1.376 278 N HN 0.458 nan 8.380 nan 0.000 0.490 279 N N 1.566 120.233 118.700 -0.055 0.000 2.381 279 N HA -0.175 4.567 4.740 0.003 0.000 0.182 279 N C 1.205 176.721 175.510 0.010 0.000 1.025 279 N CA 0.878 53.941 53.050 0.022 0.000 0.888 279 N CB 0.072 38.617 38.487 0.097 0.000 0.965 279 N HN 0.730 nan 8.380 nan 0.000 0.438 280 Q N -0.433 119.347 119.800 -0.034 0.000 2.403 280 Q HA 0.088 4.429 4.340 0.003 0.000 0.203 280 Q C 0.051 176.009 176.000 -0.069 0.000 0.932 280 Q CA 0.417 56.189 55.803 -0.052 0.000 0.945 280 Q CB 0.293 28.985 28.738 -0.075 0.000 1.045 280 Q HN 0.056 nan 8.270 nan 0.000 0.511 281 K N 1.080 121.445 120.400 -0.057 0.000 2.292 281 K HA 0.553 4.875 4.320 0.003 0.000 0.257 281 K C -0.977 175.629 176.600 0.009 0.000 0.940 281 K CA -0.535 55.734 56.287 -0.030 0.000 0.811 281 K CB 1.639 34.105 32.500 -0.057 0.000 1.120 281 K HN 0.182 nan 8.250 nan 0.000 0.428 282 A N 4.586 127.376 122.820 -0.049 0.000 2.531 282 A HA 0.177 4.498 4.320 0.003 0.000 0.236 282 A C -1.720 175.732 177.584 -0.219 0.000 1.062 282 A CA -0.814 51.154 52.037 -0.115 0.000 0.760 282 A CB -0.118 18.833 19.000 -0.082 0.000 0.995 282 A HN 0.680 nan 8.150 nan 0.000 0.501 283 P HA 0.134 nan 4.420 nan 0.000 0.257 283 P C 0.201 177.160 177.300 -0.568 0.000 1.325 283 P CA 0.407 63.231 63.100 -0.460 0.000 0.850 283 P CB -0.067 31.399 31.700 -0.389 0.000 1.324 284 F N 1.352 121.206 119.950 -0.160 0.000 2.811 284 F HA 0.038 4.567 4.527 0.003 0.000 0.301 284 F C 1.845 177.570 175.800 -0.125 0.000 1.151 284 F CA 0.091 57.976 58.000 -0.192 0.000 1.412 284 F CB -0.622 38.222 39.000 -0.261 0.000 1.113 284 F HN 0.023 nan 8.300 nan 0.000 0.579 285 N N -0.628 118.069 118.700 -0.004 0.000 2.336 285 N HA -0.066 4.675 4.740 0.003 0.000 0.189 285 N C -0.407 175.095 175.510 -0.014 0.000 1.113 285 N CA 0.281 53.330 53.050 -0.002 0.000 0.858 285 N CB -0.275 38.201 38.487 -0.018 0.000 0.970 285 N HN 0.100 nan 8.380 nan 0.000 0.471 286 D N 0.489 120.870 120.400 -0.032 0.000 2.329 286 D HA 0.073 4.715 4.640 0.003 0.000 0.232 286 D C 0.831 177.123 176.300 -0.013 0.000 1.088 286 D CA -0.599 53.386 54.000 -0.024 0.000 0.835 286 D CB 2.222 43.003 40.800 -0.032 0.000 1.078 286 D HN -0.184 nan 8.370 nan 0.000 0.495 287 V N 5.593 125.508 119.914 0.003 0.000 2.490 287 V HA -0.213 3.909 4.120 0.003 0.000 0.250 287 V C 2.132 178.224 176.094 -0.004 0.000 1.061 287 V CA 1.796 64.100 62.300 0.007 0.000 1.064 287 V CB -0.196 31.641 31.823 0.024 0.000 0.670 287 V HN 0.530 nan 8.190 nan 0.000 0.461 288 R N -0.822 119.678 120.500 0.000 0.000 2.081 288 R HA -0.107 4.235 4.340 0.003 0.000 0.235 288 R C 2.147 178.435 176.300 -0.021 0.000 1.131 288 R CA 1.595 57.697 56.100 0.003 0.000 0.960 288 R CB -0.599 29.713 30.300 0.020 0.000 0.856 288 R HN 0.472 nan 8.270 nan 0.000 0.436 289 V N 1.212 121.102 119.914 -0.040 0.000 2.261 289 V HA -0.253 3.868 4.120 0.003 0.000 0.246 289 V C 2.347 178.373 176.094 -0.113 0.000 1.047 289 V CA 1.773 64.008 62.300 -0.108 0.000 1.015 289 V CB -0.511 31.200 31.823 -0.186 0.000 0.642 289 V HN 0.301 nan 8.190 nan 0.000 0.446 290 R N -0.071 120.390 120.500 -0.064 0.000 2.083 290 R HA -0.158 4.184 4.340 0.003 0.000 0.237 290 R C 2.390 178.639 176.300 -0.085 0.000 1.137 290 R CA 2.042 58.108 56.100 -0.057 0.000 0.951 290 R CB -0.973 29.310 30.300 -0.029 0.000 0.851 290 R HN 0.521 nan 8.270 nan 0.000 0.434 291 T N 1.104 115.610 114.554 -0.080 0.000 2.720 291 T HA -0.155 4.196 4.350 0.003 0.000 0.268 291 T C 1.999 176.633 174.700 -0.111 0.000 1.037 291 T CA 1.464 63.496 62.100 -0.113 0.000 1.144 291 T CB -0.281 68.543 68.868 -0.072 0.000 0.864 291 T HN 0.401 nan 8.240 nan 0.000 0.444 292 A N 1.276 124.052 122.820 -0.075 0.000 1.902 292 A HA 0.008 4.329 4.320 0.003 0.000 0.217 292 A C 2.312 179.849 177.584 -0.078 0.000 1.181 292 A CA 1.222 53.225 52.037 -0.057 0.000 0.623 292 A CB -0.846 18.120 19.000 -0.056 0.000 0.818 292 A HN 0.486 nan 8.150 nan 0.000 0.443 293 L N -0.676 120.456 121.223 -0.151 0.000 2.093 293 L HA -0.173 4.169 4.340 0.003 0.000 0.208 293 L C 2.609 179.594 176.870 0.193 0.000 1.085 293 L CA 1.765 56.502 54.840 -0.172 0.000 0.755 293 L CB -0.423 41.415 42.059 -0.368 0.000 0.904 293 L HN 0.482 nan 8.230 nan 0.000 0.435 294 K N 0.886 121.298 120.400 0.020 0.000 2.002 294 K HA -0.171 4.151 4.320 0.003 0.000 0.209 294 K C 2.109 178.620 176.600 -0.148 0.000 1.048 294 K CA 1.374 57.623 56.287 -0.064 0.000 0.930 294 K CB -0.060 32.267 32.500 -0.289 0.000 0.714 294 K HN 0.249 nan 8.250 nan 0.000 0.438 295 L N 0.297 121.400 121.223 -0.200 0.000 2.093 295 L HA -0.082 4.259 4.340 0.003 0.000 0.208 295 L C 2.615 179.552 176.870 0.112 0.000 1.085 295 L CA 1.115 55.894 54.840 -0.102 0.000 0.755 295 L CB -0.597 41.453 42.059 -0.015 0.000 0.904 295 L HN 0.283 nan 8.230 nan 0.000 0.435 296 A N 0.002 122.931 122.820 0.183 0.000 2.066 296 A HA -0.029 4.293 4.320 0.003 0.000 0.218 296 A C 1.279 179.047 177.584 0.306 0.000 1.157 296 A CA 0.135 52.333 52.037 0.268 0.000 0.670 296 A CB -0.374 18.806 19.000 0.300 0.000 0.804 296 A HN 0.290 nan 8.150 nan 0.000 0.453 297 L N 0.782 122.202 121.223 0.328 0.000 2.453 297 L HA 0.122 4.463 4.340 0.003 0.000 0.272 297 L C -0.493 176.424 176.870 0.079 0.000 1.182 297 L CA -0.152 54.719 54.840 0.051 0.000 0.858 297 L CB 0.522 42.589 42.059 0.013 0.000 1.120 297 L HN 0.177 nan 8.230 nan 0.000 0.474 298 D N 4.284 124.697 120.400 0.023 0.000 2.454 298 D HA 0.204 4.845 4.640 0.003 0.000 0.225 298 D C 0.928 177.254 176.300 0.044 0.000 1.081 298 D CA -0.287 53.746 54.000 0.055 0.000 0.864 298 D CB 0.921 41.742 40.800 0.035 0.000 1.040 298 D HN 0.508 nan 8.370 nan 0.000 0.517 299 R N 2.226 122.785 120.500 0.099 0.000 2.115 299 R HA -0.098 4.244 4.340 0.003 0.000 0.230 299 R C 1.269 177.604 176.300 0.060 0.000 1.111 299 R CA 1.235 57.401 56.100 0.110 0.000 0.976 299 R CB 0.104 30.537 30.300 0.222 0.000 0.870 299 R HN 0.421 nan 8.270 nan 0.000 0.445 300 D N 0.693 121.118 120.400 0.041 0.000 2.097 300 D HA -0.123 4.519 4.640 0.003 0.000 0.195 300 D C 1.726 178.020 176.300 -0.010 0.000 0.989 300 D CA 1.141 55.148 54.000 0.011 0.000 0.827 300 D CB 0.062 40.861 40.800 -0.001 0.000 0.966 300 D HN 0.095 nan 8.370 nan 0.000 0.456 301 I N 0.491 121.056 120.570 -0.010 0.000 2.163 301 I HA -0.263 3.908 4.170 0.003 0.000 0.243 301 I C 2.162 178.251 176.117 -0.047 0.000 1.085 301 I CA 0.585 61.869 61.300 -0.027 0.000 1.347 301 I CB -0.304 37.680 38.000 -0.026 0.000 1.044 301 I HN 0.207 nan 8.210 nan 0.000 0.408 302 I N 0.277 120.822 120.570 -0.043 0.000 2.113 302 I HA -0.233 3.939 4.170 0.003 0.000 0.238 302 I C 2.636 178.688 176.117 -0.109 0.000 1.070 302 I CA 1.646 62.907 61.300 -0.066 0.000 1.332 302 I CB -1.020 36.961 38.000 -0.032 0.000 1.044 302 I HN 0.074 nan 8.210 nan 0.000 0.402 303 V N 1.211 121.068 119.914 -0.096 0.000 2.323 303 V HA -0.227 3.895 4.120 0.003 0.000 0.244 303 V C 1.921 177.926 176.094 -0.149 0.000 1.041 303 V CA 2.082 64.277 62.300 -0.175 0.000 1.025 303 V CB -0.777 30.985 31.823 -0.101 0.000 0.656 303 V HN 0.446 nan 8.190 nan 0.000 0.451 304 N N -0.879 117.770 118.700 -0.086 0.000 2.409 304 N HA 0.004 4.746 4.740 0.003 0.000 0.174 304 N C 1.688 177.160 175.510 -0.064 0.000 1.037 304 N CA 0.486 53.495 53.050 -0.068 0.000 0.898 304 N CB 0.165 38.629 38.487 -0.037 0.000 1.010 304 N HN 0.436 nan 8.380 nan 0.000 0.445 305 K N 0.178 120.540 120.400 -0.063 0.000 2.240 305 K HA 0.121 4.443 4.320 0.003 0.000 0.202 305 K C 2.008 178.567 176.600 -0.069 0.000 1.053 305 K CA 0.623 56.877 56.287 -0.054 0.000 0.973 305 K CB -0.148 32.328 32.500 -0.040 0.000 0.924 305 K HN 0.038 nan 8.250 nan 0.000 0.477 306 V N 1.020 120.883 119.914 -0.085 0.000 2.446 306 V HA -0.038 4.083 4.120 0.003 0.000 0.244 306 V C 2.025 178.044 176.094 -0.125 0.000 1.039 306 V CA 1.565 63.808 62.300 -0.094 0.000 1.045 306 V CB 0.035 31.803 31.823 -0.092 0.000 0.681 306 V HN 0.186 nan 8.190 nan 0.000 0.459 307 K N 0.174 120.470 120.400 -0.174 0.000 2.157 307 K HA 0.112 4.434 4.320 0.003 0.000 0.207 307 K C 0.978 177.436 176.600 -0.237 0.000 1.030 307 K CA 0.642 56.785 56.287 -0.240 0.000 0.965 307 K CB -0.014 32.272 32.500 -0.357 0.000 0.877 307 K HN 0.575 nan 8.250 nan 0.000 0.460 308 N N 1.242 119.806 118.700 -0.226 0.000 2.696 308 N HA -0.196 4.546 4.740 0.003 0.000 0.256 308 N C -0.775 174.621 175.510 -0.190 0.000 1.031 308 N CA 0.367 53.318 53.050 -0.165 0.000 0.730 308 N CB -0.527 37.908 38.487 -0.087 0.000 0.894 308 N HN 0.459 nan 8.380 nan 0.000 0.544 309 Q N -0.457 119.154 119.800 -0.314 0.000 2.159 309 Q HA 0.248 4.590 4.340 0.003 0.000 0.217 309 Q C 1.228 177.104 176.000 -0.206 0.000 0.818 309 Q CA 0.409 55.967 55.803 -0.408 0.000 1.008 309 Q CB 0.823 29.065 28.738 -0.826 0.000 1.148 309 Q HN 0.597 nan 8.270 nan 0.000 0.491 310 G N 1.082 109.796 108.800 -0.144 0.000 2.141 310 G HA2 -0.172 3.790 3.960 0.003 0.000 0.231 310 G HA3 -0.172 3.790 3.960 0.003 0.000 0.231 310 G C -0.321 174.529 174.900 -0.082 0.000 0.984 310 G CA -0.309 44.747 45.100 -0.074 0.000 0.660 310 G HN 0.291 nan 8.290 nan 0.000 0.525 311 D N 0.117 120.404 120.400 -0.188 0.000 2.362 311 D HA 0.460 5.102 4.640 0.003 0.000 0.242 311 D C 0.386 176.666 176.300 -0.033 0.000 1.132 311 D CA 0.110 54.007 54.000 -0.172 0.000 0.907 311 D CB 1.386 41.785 40.800 -0.669 0.000 1.195 311 D HN 0.040 nan 8.370 nan 0.000 0.429 312 L N 2.622 123.932 121.223 0.144 0.000 2.322 312 L HA 0.352 4.694 4.340 0.003 0.000 0.279 312 L C -2.196 174.812 176.870 0.230 0.000 1.036 312 L CA -2.131 52.845 54.840 0.227 0.000 0.807 312 L CB 0.828 43.108 42.059 0.367 0.000 1.226 312 L HN 0.068 nan 8.230 nan 0.000 0.433 313 P HA 0.247 nan 4.420 nan 0.000 0.268 313 P C -1.117 176.286 177.300 0.172 0.000 1.205 313 P CA -0.251 63.004 63.100 0.259 0.000 0.771 313 P CB 0.707 32.622 31.700 0.359 0.000 0.858 314 A N 2.905 125.684 122.820 -0.067 0.000 2.325 314 A HA 0.571 4.892 4.320 0.003 0.000 0.333 314 A C -0.455 177.008 177.584 -0.201 0.000 1.155 314 A CA -0.413 51.286 52.037 -0.562 0.000 0.814 314 A CB 0.380 18.819 19.000 -0.935 0.000 1.206 314 A HN 0.706 nan 8.150 nan 0.000 0.482 315 Y N 0.178 120.284 120.300 -0.324 0.000 2.563 315 Y HA 0.459 5.011 4.550 0.003 0.000 0.250 315 Y C 0.382 176.258 175.900 -0.039 0.000 1.126 315 Y CA -0.049 57.854 58.100 -0.329 0.000 1.231 315 Y CB -0.392 37.360 38.460 -1.179 0.000 1.288 315 Y HN 0.617 nan 8.280 nan 0.000 0.537 316 S N -1.718 113.844 115.700 -0.230 0.000 2.732 316 S HA 0.364 4.835 4.470 0.003 0.000 0.293 316 S C -0.268 174.328 174.600 -0.008 0.000 1.159 316 S CA -0.496 57.656 58.200 -0.079 0.000 0.847 316 S CB 1.434 64.506 63.200 -0.214 0.000 1.169 316 S HN 0.137 nan 8.310 nan 0.000 0.501 317 Y N 1.657 121.855 120.300 -0.169 0.000 2.222 317 Y HA 0.317 4.869 4.550 0.003 0.000 0.290 317 Y C 1.101 176.820 175.900 -0.303 0.000 1.123 317 Y CA 1.048 59.022 58.100 -0.210 0.000 1.120 317 Y CB -0.796 37.529 38.460 -0.225 0.000 1.060 317 Y HN 0.697 nan 8.280 nan 0.000 0.508 318 T N 5.234 119.529 114.554 -0.431 0.000 2.888 318 T HA 0.148 4.500 4.350 0.003 0.000 0.301 318 T C -2.628 171.527 174.700 -0.908 0.000 1.001 318 T CA -0.876 60.629 62.100 -0.992 0.000 1.147 318 T CB 0.738 69.271 68.868 -0.560 0.000 0.931 318 T HN 0.082 nan 8.240 nan 0.000 0.541 319 P HA 0.147 nan 4.420 nan 0.000 0.271 319 P C -1.792 174.830 177.300 -1.130 0.000 1.220 319 P CA -1.522 60.796 63.100 -1.302 0.000 0.768 319 P CB 0.248 31.050 31.700 -1.496 0.000 0.848 320 P HA -0.156 nan 4.420 nan 0.000 0.221 320 P C 0.691 177.787 177.300 -0.341 0.000 1.145 320 P CA 1.550 64.345 63.100 -0.510 0.000 0.795 320 P CB -0.486 31.040 31.700 -0.290 0.000 0.775 321 Y N -2.601 117.495 120.300 -0.340 0.000 2.461 321 Y HA 0.348 4.900 4.550 0.003 0.000 0.277 321 Y C 0.572 176.363 175.900 -0.181 0.000 1.182 321 Y CA -0.744 57.234 58.100 -0.204 0.000 1.276 321 Y CB -1.680 36.681 38.460 -0.164 0.000 1.087 321 Y HN -0.318 nan 8.280 nan 0.000 0.519 322 T N 2.210 116.506 114.554 -0.431 0.000 2.932 322 T HA -0.101 4.251 4.350 0.003 0.000 0.312 322 T C -0.140 174.471 174.700 -0.149 0.000 1.071 322 T CA -0.089 61.834 62.100 -0.295 0.000 1.128 322 T CB 0.291 68.911 68.868 -0.413 0.000 0.984 322 T HN 0.303 nan 8.240 nan 0.000 0.549 323 D N 0.820 121.171 120.400 -0.081 0.000 2.434 323 D HA 0.257 4.898 4.640 0.003 0.000 0.252 323 D C 1.308 177.581 176.300 -0.044 0.000 1.185 323 D CA 1.252 55.237 54.000 -0.025 0.000 0.886 323 D CB -0.097 40.712 40.800 0.015 0.000 1.148 323 D HN 0.810 nan 8.370 nan 0.000 0.483 324 G N 2.386 111.184 108.800 -0.003 0.000 2.175 324 G HA2 -0.121 3.841 3.960 0.003 0.000 0.244 324 G HA3 -0.121 3.841 3.960 0.003 0.000 0.244 324 G C 0.369 175.298 174.900 0.047 0.000 0.982 324 G CA 0.273 45.398 45.100 0.041 0.000 0.641 324 G HN 0.932 nan 8.290 nan 0.000 0.527 325 A N 0.041 122.837 122.820 -0.040 0.000 2.331 325 A HA 0.765 5.087 4.320 0.003 0.000 0.283 325 A C 0.350 177.924 177.584 -0.017 0.000 1.142 325 A CA 0.464 52.470 52.037 -0.051 0.000 0.812 325 A CB 0.791 19.680 19.000 -0.186 0.000 1.074 325 A HN 0.549 nan 8.150 nan 0.000 0.497 326 K N 3.490 123.898 120.400 0.013 0.000 2.814 326 K HA 0.428 4.749 4.320 0.003 0.000 0.205 326 K C -1.385 175.228 176.600 0.023 0.000 1.093 326 K CA -0.144 56.153 56.287 0.016 0.000 1.035 326 K CB 0.340 32.854 32.500 0.024 0.000 1.220 326 K HN 0.757 nan 8.250 nan 0.000 0.576 327 L N 2.123 123.360 121.223 0.024 0.000 2.399 327 L HA 0.512 4.854 4.340 0.003 0.000 0.265 327 L C 0.019 176.918 176.870 0.048 0.000 1.089 327 L CA -1.334 53.539 54.840 0.055 0.000 0.802 327 L CB 1.598 43.712 42.059 0.093 0.000 1.180 327 L HN 0.067 nan 8.230 nan 0.000 0.454 328 V N 0.978 120.913 119.914 0.035 0.000 2.370 328 V HA 0.162 4.284 4.120 0.003 0.000 0.279 328 V C 0.206 176.223 176.094 -0.128 0.000 1.029 328 V CA -0.605 61.674 62.300 -0.035 0.000 0.870 328 V CB 1.294 33.104 31.823 -0.021 0.000 0.984 328 V HN 0.723 nan 8.190 nan 0.000 0.451 329 E N 7.413 127.440 120.200 -0.289 0.000 2.360 329 E HA 0.217 4.568 4.350 0.003 0.000 0.269 329 E C -2.224 174.112 176.600 -0.440 0.000 1.022 329 E CA -1.350 54.670 56.400 -0.632 0.000 0.887 329 E CB 1.056 30.421 29.700 -0.557 0.000 0.990 329 E HN 0.468 nan 8.360 nan 0.000 0.426 330 P HA 0.079 nan 4.420 nan 0.000 0.281 330 P C 0.019 176.995 177.300 -0.542 0.000 1.249 330 P CA -0.288 62.542 63.100 -0.450 0.000 0.810 330 P CB 1.036 32.460 31.700 -0.459 0.000 1.008 331 E N 1.512 121.514 120.200 -0.330 0.000 2.085 331 E HA -0.157 4.194 4.350 0.003 0.000 0.194 331 E C 1.889 177.969 176.600 -0.868 0.000 0.994 331 E CA 1.548 57.760 56.400 -0.315 0.000 0.801 331 E CB -0.567 29.162 29.700 0.048 0.000 0.743 331 E HN 0.712 nan 8.360 nan 0.000 0.453 332 W N -0.001 120.725 121.300 -0.958 0.000 2.364 332 W HA -0.142 4.520 4.660 0.003 0.000 0.281 332 W C 1.659 177.725 176.519 -0.754 0.000 1.219 332 W CA 0.279 56.712 57.345 -1.521 0.000 1.220 332 W CB -1.137 27.804 29.460 -0.865 0.000 1.127 332 W HN -0.056 nan 8.180 nan 0.000 0.556 333 F N 2.566 121.786 119.950 -1.216 0.000 2.661 333 F HA 0.107 4.635 4.527 0.003 0.000 0.298 333 F C 2.125 177.682 175.800 -0.405 0.000 1.137 333 F CA 1.078 58.583 58.000 -0.824 0.000 1.454 333 F CB -0.126 38.200 39.000 -1.123 0.000 1.103 333 F HN -0.264 nan 8.300 nan 0.000 0.577 334 K N -0.637 119.562 120.400 -0.334 0.000 2.400 334 K HA -0.042 4.279 4.320 0.003 0.000 0.194 334 K C 0.133 176.776 176.600 0.072 0.000 1.033 334 K CA 0.027 56.233 56.287 -0.135 0.000 1.021 334 K CB 0.010 32.478 32.500 -0.053 0.000 0.808 334 K HN 0.092 nan 8.250 nan 0.000 0.505 335 W N 1.968 123.260 121.300 -0.012 0.000 2.089 335 W HA 0.140 4.802 4.660 0.003 0.000 0.362 335 W C 1.078 177.593 176.519 -0.006 0.000 1.362 335 W CA -1.525 55.832 57.345 0.020 0.000 1.460 335 W CB -0.452 29.059 29.460 0.085 0.000 1.204 335 W HN -0.124 nan 8.180 nan 0.000 0.657 336 S N -0.018 115.838 115.700 0.259 0.000 2.614 336 S HA 0.039 4.511 4.470 0.003 0.000 0.265 336 S C 0.851 175.562 174.600 0.185 0.000 1.303 336 S CA -0.345 57.942 58.200 0.145 0.000 1.000 336 S CB 1.302 64.558 63.200 0.094 0.000 0.935 336 S HN 0.397 nan 8.310 nan 0.000 0.551 337 Q N 0.672 120.548 119.800 0.126 0.000 2.135 337 Q HA -0.213 4.128 4.340 0.003 0.000 0.204 337 Q C 2.271 178.357 176.000 0.144 0.000 0.981 337 Q CA 2.249 58.136 55.803 0.141 0.000 0.856 337 Q CB -0.571 28.224 28.738 0.095 0.000 0.902 337 Q HN 0.904 nan 8.270 nan 0.000 0.425 338 Q N 0.025 119.888 119.800 0.105 0.000 2.077 338 Q HA -0.288 4.053 4.340 0.003 0.000 0.206 338 Q C 1.993 178.052 176.000 0.099 0.000 0.989 338 Q CA 2.164 58.018 55.803 0.085 0.000 0.853 338 Q CB -0.228 28.542 28.738 0.053 0.000 0.907 338 Q HN 0.383 nan 8.270 nan 0.000 0.418 339 K N 0.016 120.483 120.400 0.112 0.000 2.097 339 K HA -0.152 4.169 4.320 0.003 0.000 0.206 339 K C 2.206 178.941 176.600 0.225 0.000 1.049 339 K CA 1.150 57.487 56.287 0.084 0.000 0.933 339 K CB -0.049 32.446 32.500 -0.009 0.000 0.717 339 K HN 0.136 nan 8.250 nan 0.000 0.442 340 R N 0.375 121.115 120.500 0.401 0.000 2.091 340 R HA -0.112 4.230 4.340 0.003 0.000 0.238 340 R C 2.020 178.476 176.300 0.259 0.000 1.136 340 R CA 1.803 58.167 56.100 0.440 0.000 0.959 340 R CB -0.340 30.185 30.300 0.375 0.000 0.856 340 R HN 0.341 nan 8.270 nan 0.000 0.437 341 N N 0.763 119.574 118.700 0.185 0.000 2.120 341 N HA -0.171 4.570 4.740 0.003 0.000 0.188 341 N C 1.537 177.113 175.510 0.109 0.000 1.024 341 N CA 1.405 54.536 53.050 0.136 0.000 0.852 341 N CB -0.257 38.296 38.487 0.110 0.000 1.003 341 N HN 0.371 nan 8.380 nan 0.000 0.424 342 E N 0.414 120.668 120.200 0.091 0.000 2.110 342 E HA -0.192 4.160 4.350 0.003 0.000 0.193 342 E C 1.763 178.401 176.600 0.063 0.000 0.988 342 E CA 1.002 57.436 56.400 0.056 0.000 0.804 342 E CB -0.009 29.703 29.700 0.019 0.000 0.745 342 E HN 0.361 nan 8.360 nan 0.000 0.458 343 E N 0.926 121.187 120.200 0.102 0.000 2.072 343 E HA -0.131 4.221 4.350 0.003 0.000 0.191 343 E C 1.854 178.524 176.600 0.118 0.000 0.985 343 E CA 1.261 57.737 56.400 0.126 0.000 0.801 343 E CB -0.179 29.677 29.700 0.260 0.000 0.750 343 E HN 0.222 nan 8.360 nan 0.000 0.452 344 A N 0.958 123.850 122.820 0.121 0.000 1.865 344 A HA -0.245 4.077 4.320 0.003 0.000 0.217 344 A C 2.101 179.718 177.584 0.054 0.000 1.191 344 A CA 2.052 54.136 52.037 0.078 0.000 0.623 344 A CB -0.548 18.503 19.000 0.086 0.000 0.826 344 A HN 0.239 nan 8.150 nan 0.000 0.444 345 K N -0.333 120.103 120.400 0.060 0.000 2.063 345 K HA -0.183 4.139 4.320 0.003 0.000 0.208 345 K C 2.253 178.882 176.600 0.048 0.000 1.048 345 K CA 1.716 58.033 56.287 0.050 0.000 0.928 345 K CB -0.165 32.363 32.500 0.048 0.000 0.713 345 K HN 0.529 nan 8.250 nan 0.000 0.442 346 K N 1.328 121.757 120.400 0.047 0.000 2.057 346 K HA -0.143 4.179 4.320 0.003 0.000 0.207 346 K C 2.055 178.681 176.600 0.044 0.000 1.049 346 K CA 1.188 57.499 56.287 0.041 0.000 0.931 346 K CB -0.083 32.440 32.500 0.038 0.000 0.714 346 K HN 0.065 nan 8.250 nan 0.000 0.440 347 L N 0.971 122.224 121.223 0.050 0.000 2.046 347 L HA -0.195 4.147 4.340 0.003 0.000 0.208 347 L C 2.490 179.392 176.870 0.053 0.000 1.077 347 L CA 1.052 55.919 54.840 0.046 0.000 0.747 347 L CB -0.337 41.746 42.059 0.040 0.000 0.896 347 L HN 0.225 nan 8.230 nan 0.000 0.432 348 L N -0.716 120.543 121.223 0.059 0.000 2.156 348 L HA -0.142 4.200 4.340 0.003 0.000 0.208 348 L C 2.823 179.783 176.870 0.151 0.000 1.095 348 L CA 0.824 55.734 54.840 0.117 0.000 0.770 348 L CB -0.552 41.558 42.059 0.084 0.000 0.914 348 L HN 0.246 nan 8.230 nan 0.000 0.439 349 A N -0.034 122.838 122.820 0.086 0.000 1.902 349 A HA -0.235 4.087 4.320 0.003 0.000 0.217 349 A C 2.115 179.712 177.584 0.022 0.000 1.181 349 A CA 1.621 53.690 52.037 0.054 0.000 0.623 349 A CB -0.402 18.618 19.000 0.034 0.000 0.818 349 A HN 0.425 nan 8.150 nan 0.000 0.443 350 E N -0.449 119.767 120.200 0.026 0.000 2.153 350 E HA -0.114 4.238 4.350 0.003 0.000 0.194 350 E C 1.999 178.593 176.600 -0.009 0.000 0.988 350 E CA 0.931 57.335 56.400 0.007 0.000 0.811 350 E CB -0.223 29.487 29.700 0.017 0.000 0.746 350 E HN 0.623 nan 8.360 nan 0.000 0.466 351 A N -0.068 122.765 122.820 0.022 0.000 2.208 351 A HA 0.227 4.549 4.320 0.003 0.000 0.209 351 A C 1.596 179.070 177.584 -0.183 0.000 1.161 351 A CA 0.854 52.892 52.037 0.001 0.000 0.782 351 A CB -0.089 19.006 19.000 0.159 0.000 0.816 351 A HN 0.331 nan 8.150 nan 0.000 0.477 352 G N -2.089 106.608 108.800 -0.171 0.000 2.131 352 G HA2 -0.203 3.758 3.960 0.003 0.000 0.201 352 G HA3 -0.203 3.758 3.960 0.003 0.000 0.201 352 G C -0.154 174.468 174.900 -0.464 0.000 1.000 352 G CA -0.141 44.767 45.100 -0.319 0.000 0.680 352 G HN 0.295 nan 8.290 nan 0.000 0.514 353 F N 1.878 121.803 119.950 -0.041 0.000 2.404 353 F HA 0.617 5.146 4.527 0.003 0.000 0.339 353 F C 1.289 177.074 175.800 -0.024 0.000 1.105 353 F CA 0.272 58.249 58.000 -0.037 0.000 1.087 353 F CB 1.701 40.674 39.000 -0.045 0.000 1.143 353 F HN 0.191 nan 8.300 nan 0.000 0.491 354 T N -0.691 113.950 114.554 0.145 0.000 2.910 354 T HA 0.604 4.956 4.350 0.003 0.000 0.279 354 T C 0.919 175.669 174.700 0.084 0.000 0.989 354 T CA -0.327 61.821 62.100 0.081 0.000 0.968 354 T CB 1.566 70.456 68.868 0.036 0.000 1.135 354 T HN 0.582 nan 8.240 nan 0.000 0.562 355 A N -0.117 122.735 122.820 0.053 0.000 2.016 355 A HA 0.087 4.408 4.320 0.003 0.000 0.217 355 A C 1.831 179.437 177.584 0.037 0.000 1.162 355 A CA 1.581 53.643 52.037 0.042 0.000 0.662 355 A CB -0.999 18.020 19.000 0.031 0.000 0.812 355 A HN 0.982 nan 8.150 nan 0.000 0.450 356 D N -1.568 118.852 120.400 0.034 0.000 2.354 356 D HA 0.029 4.671 4.640 0.003 0.000 0.209 356 D C 0.785 177.106 176.300 0.036 0.000 1.015 356 D CA 0.599 54.616 54.000 0.028 0.000 0.867 356 D CB 0.022 40.833 40.800 0.018 0.000 0.933 356 D HN 0.224 nan 8.370 nan 0.000 0.520 357 K N 0.774 121.206 120.400 0.054 0.000 2.920 357 K HA 0.288 4.610 4.320 0.003 0.000 0.175 357 K C -2.770 173.918 176.600 0.147 0.000 1.099 357 K CA -1.949 54.383 56.287 0.075 0.000 0.939 357 K CB 1.395 33.924 32.500 0.049 0.000 1.148 357 K HN 0.025 nan 8.250 nan 0.000 0.613 358 P HA 0.030 nan 4.420 nan 0.000 0.274 358 P C -0.660 176.701 177.300 0.101 0.000 1.256 358 P CA -0.760 62.405 63.100 0.107 0.000 0.795 358 P CB 0.718 32.439 31.700 0.034 0.000 1.038 359 L N 0.874 122.026 121.223 -0.117 0.000 2.360 359 L HA 0.368 4.710 4.340 0.003 0.000 0.276 359 L C -0.465 176.346 176.870 -0.099 0.000 1.121 359 L CA 0.998 55.604 54.840 -0.390 0.000 0.845 359 L CB -0.158 41.375 42.059 -0.876 0.000 1.143 359 L HN 0.290 nan 8.230 nan 0.000 0.452 360 T N 6.401 120.955 114.554 0.000 0.000 2.876 360 T HA 0.802 5.154 4.350 0.003 0.000 0.289 360 T C -0.942 173.860 174.700 0.169 0.000 1.014 360 T CA -0.089 62.007 62.100 -0.007 0.000 0.986 360 T CB 1.130 69.999 68.868 0.002 0.000 1.021 360 T HN 0.556 nan 8.240 nan 0.000 0.458 361 F N -0.878 119.092 119.950 0.034 0.000 2.858 361 F HA 0.547 5.076 4.527 0.003 0.000 0.319 361 F C -1.661 174.196 175.800 0.095 0.000 1.166 361 F CA -1.362 56.699 58.000 0.102 0.000 0.899 361 F CB 0.658 39.806 39.000 0.246 0.000 1.332 361 F HN 0.313 nan 8.300 nan 0.000 0.461 362 D N 1.842 122.456 120.400 0.358 0.000 2.255 362 D HA 0.437 5.078 4.640 0.003 0.000 0.249 362 D C -1.127 175.378 176.300 0.343 0.000 1.078 362 D CA -0.086 54.053 54.000 0.232 0.000 0.896 362 D CB 2.599 43.516 40.800 0.195 0.000 1.194 362 D HN 0.579 nan 8.370 nan 0.000 0.429 363 L N 2.929 124.295 121.223 0.237 0.000 2.345 363 L HA 0.311 4.653 4.340 0.003 0.000 0.274 363 L C -1.349 175.704 176.870 0.305 0.000 0.999 363 L CA -0.757 54.275 54.840 0.319 0.000 0.849 363 L CB 1.245 43.468 42.059 0.272 0.000 1.220 363 L HN 0.241 nan 8.230 nan 0.000 0.422 364 L N 6.183 127.594 121.223 0.314 0.000 2.325 364 L HA 0.698 5.040 4.340 0.003 0.000 0.279 364 L C -1.099 175.965 176.870 0.324 0.000 1.054 364 L CA -0.072 54.911 54.840 0.238 0.000 0.804 364 L CB 1.208 43.389 42.059 0.204 0.000 1.200 364 L HN 0.626 nan 8.230 nan 0.000 0.436 365 Y N 1.794 122.164 120.300 0.118 0.000 2.588 365 Y HA 0.599 5.151 4.550 0.003 0.000 0.343 365 Y C -0.940 174.713 175.900 -0.411 0.000 1.065 365 Y CA -1.523 56.522 58.100 -0.092 0.000 1.038 365 Y CB 0.752 39.227 38.460 0.024 0.000 1.297 365 Y HN 0.712 nan 8.280 nan 0.000 0.467 366 N N 0.664 118.860 118.700 -0.841 0.000 2.488 366 N HA 0.110 4.851 4.740 0.003 0.000 0.274 366 N C -0.620 174.865 175.510 -0.042 0.000 1.111 366 N CA -0.311 52.302 53.050 -0.729 0.000 0.974 366 N CB 1.114 39.209 38.487 -0.654 0.000 1.089 366 N HN 0.790 nan 8.380 nan 0.000 0.465 367 T N 1.293 115.812 114.554 -0.058 0.000 2.819 367 T HA 0.107 4.458 4.350 0.003 0.000 0.282 367 T C 0.354 175.143 174.700 0.148 0.000 1.013 367 T CA 0.506 62.661 62.100 0.091 0.000 1.159 367 T CB -0.313 68.573 68.868 0.030 0.000 1.007 367 T HN 0.743 nan 8.240 nan 0.000 0.514 368 S N 1.809 117.632 115.700 0.204 0.000 2.669 368 S HA 0.133 4.604 4.470 0.003 0.000 0.304 368 S C 0.182 174.792 174.600 0.016 0.000 1.021 368 S CA -0.843 57.397 58.200 0.066 0.000 0.854 368 S CB 0.917 64.122 63.200 0.008 0.000 1.048 368 S HN 0.576 nan 8.310 nan 0.000 0.452 369 D N 2.547 122.926 120.400 -0.034 0.000 2.117 369 D HA -0.084 4.557 4.640 0.003 0.000 0.197 369 D C 1.933 178.168 176.300 -0.109 0.000 0.987 369 D CA 1.309 55.278 54.000 -0.051 0.000 0.829 369 D CB -0.142 40.633 40.800 -0.041 0.000 0.961 369 D HN 0.422 nan 8.370 nan 0.000 0.460 370 L N 1.240 122.361 121.223 -0.171 0.000 1.994 370 L HA -0.183 4.159 4.340 0.003 0.000 0.208 370 L C 2.225 178.981 176.870 -0.191 0.000 1.071 370 L CA 1.888 56.599 54.840 -0.214 0.000 0.745 370 L CB -0.751 41.140 42.059 -0.281 0.000 0.892 370 L HN 0.036 nan 8.230 nan 0.000 0.431 371 H N -0.180 118.873 119.070 -0.029 0.000 2.389 371 H HA -0.137 4.421 4.556 0.003 0.000 0.299 371 H C 2.203 177.253 175.328 -0.464 0.000 1.081 371 H CA 1.548 57.547 56.048 -0.081 0.000 1.345 371 H CB -0.233 29.547 29.762 0.030 0.000 1.393 371 H HN 0.435 nan 8.280 nan 0.000 0.520 372 K N 1.306 121.390 120.400 -0.526 0.000 2.032 372 K HA -0.170 4.152 4.320 0.003 0.000 0.209 372 K C 2.252 178.658 176.600 -0.324 0.000 1.048 372 K CA 1.484 57.350 56.287 -0.702 0.000 0.927 372 K CB 0.094 32.449 32.500 -0.241 0.000 0.712 372 K HN 0.069 nan 8.250 nan 0.000 0.441 373 K N 0.517 120.806 120.400 -0.185 0.000 2.057 373 K HA -0.110 4.211 4.320 0.003 0.000 0.207 373 K C 2.135 178.671 176.600 -0.108 0.000 1.049 373 K CA 1.433 57.648 56.287 -0.120 0.000 0.931 373 K CB -0.055 32.386 32.500 -0.099 0.000 0.714 373 K HN 0.151 nan 8.250 nan 0.000 0.440 374 L N -0.131 121.039 121.223 -0.087 0.000 2.093 374 L HA -0.131 4.211 4.340 0.003 0.000 0.208 374 L C 2.479 179.329 176.870 -0.034 0.000 1.085 374 L CA 1.144 55.960 54.840 -0.040 0.000 0.755 374 L CB -0.444 41.634 42.059 0.033 0.000 0.904 374 L HN 0.232 nan 8.230 nan 0.000 0.435 375 A N -0.014 122.766 122.820 -0.067 0.000 2.014 375 A HA -0.078 4.244 4.320 0.003 0.000 0.218 375 A C 2.212 179.741 177.584 -0.091 0.000 1.163 375 A CA 1.007 53.008 52.037 -0.060 0.000 0.652 375 A CB -0.498 18.479 19.000 -0.037 0.000 0.808 375 A HN 0.332 nan 8.150 nan 0.000 0.449 376 I N -0.274 120.237 120.570 -0.097 0.000 2.252 376 I HA -0.261 3.911 4.170 0.003 0.000 0.245 376 I C 2.944 179.015 176.117 -0.076 0.000 1.102 376 I CA 1.052 62.314 61.300 -0.065 0.000 1.385 376 I CB -0.259 37.708 38.000 -0.054 0.000 1.064 376 I HN 0.348 nan 8.210 nan 0.000 0.414 377 A N 0.204 122.969 122.820 -0.092 0.000 1.933 377 A HA -0.134 4.188 4.320 0.003 0.000 0.218 377 A C 2.422 179.913 177.584 -0.155 0.000 1.175 377 A CA 1.538 53.514 52.037 -0.101 0.000 0.628 377 A CB -0.858 18.085 19.000 -0.095 0.000 0.814 377 A HN 0.240 nan 8.150 nan 0.000 0.444 378 V N -0.249 119.526 119.914 -0.232 0.000 2.358 378 V HA -0.212 3.909 4.120 0.003 0.000 0.246 378 V C 3.051 178.913 176.094 -0.387 0.000 1.047 378 V CA 1.816 63.837 62.300 -0.465 0.000 1.035 378 V CB -1.087 30.304 31.823 -0.721 0.000 0.658 378 V HN 0.610 nan 8.190 nan 0.000 0.452 379 A N -0.550 122.163 122.820 -0.178 0.000 1.902 379 A HA -0.245 4.077 4.320 0.003 0.000 0.217 379 A C 2.574 180.166 177.584 0.014 0.000 1.181 379 A CA 2.332 54.364 52.037 -0.008 0.000 0.623 379 A CB -0.754 18.240 19.000 -0.010 0.000 0.818 379 A HN 0.521 nan 8.150 nan 0.000 0.443 380 S N -0.645 115.036 115.700 -0.031 0.000 2.387 380 S HA -0.080 4.392 4.470 0.003 0.000 0.226 380 S C 1.896 176.500 174.600 0.006 0.000 1.026 380 S CA 1.232 59.427 58.200 -0.009 0.000 0.972 380 S CB -0.512 62.674 63.200 -0.025 0.000 0.814 380 S HN 0.444 nan 8.310 nan 0.000 0.477 381 I N 0.204 120.750 120.570 -0.040 0.000 2.179 381 I HA -0.131 4.041 4.170 0.003 0.000 0.242 381 I C 2.204 178.383 176.117 0.103 0.000 1.088 381 I CA 1.094 62.381 61.300 -0.022 0.000 1.357 381 I CB -0.325 37.605 38.000 -0.116 0.000 1.051 381 I HN 0.402 nan 8.210 nan 0.000 0.409 382 W N 1.432 122.718 121.300 -0.023 0.000 2.363 382 W HA -0.183 4.479 4.660 0.003 0.000 0.296 382 W C 2.663 179.170 176.519 -0.019 0.000 1.212 382 W CA 1.189 58.525 57.345 -0.015 0.000 1.260 382 W CB -0.786 28.660 29.460 -0.023 0.000 1.131 382 W HN 0.123 nan 8.180 nan 0.000 0.530 383 K N 1.358 121.870 120.400 0.188 0.000 1.985 383 K HA -0.216 4.106 4.320 0.003 0.000 0.210 383 K C 2.070 178.717 176.600 0.078 0.000 1.047 383 K CA 2.244 58.585 56.287 0.089 0.000 0.932 383 K CB -0.829 31.701 32.500 0.050 0.000 0.716 383 K HN -0.074 nan 8.250 nan 0.000 0.439 384 K N -0.319 120.124 120.400 0.072 0.000 2.063 384 K HA -0.162 4.159 4.320 0.003 0.000 0.208 384 K C 1.105 177.749 176.600 0.073 0.000 1.048 384 K CA 1.873 58.196 56.287 0.059 0.000 0.928 384 K CB -0.122 32.404 32.500 0.043 0.000 0.713 384 K HN 0.193 nan 8.250 nan 0.000 0.442 385 N N -0.145 118.619 118.700 0.106 0.000 2.392 385 N HA -0.014 4.728 4.740 0.003 0.000 0.177 385 N C 1.002 176.577 175.510 0.108 0.000 1.066 385 N CA 0.500 53.617 53.050 0.111 0.000 0.895 385 N CB 0.494 39.066 38.487 0.142 0.000 0.988 385 N HN 0.175 nan 8.380 nan 0.000 0.457 386 L N -1.562 119.725 121.223 0.107 0.000 3.227 386 L HA 0.412 4.753 4.340 0.003 0.000 0.287 386 L C 0.722 177.614 176.870 0.037 0.000 1.161 386 L CA 0.657 55.537 54.840 0.066 0.000 1.048 386 L CB 0.130 42.222 42.059 0.055 0.000 1.541 386 L HN 0.149 nan 8.230 nan 0.000 0.590 387 G N 0.870 109.696 108.800 0.043 0.000 2.160 387 G HA2 -0.194 3.767 3.960 0.003 0.000 0.244 387 G HA3 -0.194 3.767 3.960 0.003 0.000 0.244 387 G C 0.187 175.086 174.900 -0.002 0.000 1.022 387 G CA 0.461 45.576 45.100 0.025 0.000 0.741 387 G HN 0.928 nan 8.290 nan 0.000 0.508 388 V N -2.210 117.695 119.914 -0.016 0.000 2.644 388 V HA 0.805 4.926 4.120 0.003 0.000 0.295 388 V C -0.070 175.974 176.094 -0.083 0.000 1.053 388 V CA -1.427 60.829 62.300 -0.074 0.000 0.987 388 V CB 1.779 33.529 31.823 -0.121 0.000 1.006 388 V HN 0.181 nan 8.190 nan 0.000 0.472 389 N N 3.214 121.833 118.700 -0.135 0.000 2.417 389 N HA 0.598 5.340 4.740 0.003 0.000 0.274 389 N C -0.902 174.443 175.510 -0.275 0.000 0.987 389 N CA -0.225 52.745 53.050 -0.132 0.000 0.912 389 N CB 1.797 40.238 38.487 -0.076 0.000 1.177 389 N HN 0.668 nan 8.380 nan 0.000 0.490 390 V N 2.502 122.266 119.914 -0.250 0.000 2.667 390 V HA 0.387 4.509 4.120 0.003 0.000 0.308 390 V C -0.213 175.777 176.094 -0.172 0.000 1.048 390 V CA -0.821 61.249 62.300 -0.383 0.000 0.928 390 V CB 1.745 33.403 31.823 -0.276 0.000 1.004 390 V HN 0.592 nan 8.190 nan 0.000 0.444 391 N N 3.591 122.217 118.700 -0.123 0.000 2.446 391 N HA 0.512 5.253 4.740 0.003 0.000 0.265 391 N C -1.201 174.334 175.510 0.042 0.000 0.975 391 N CA -0.703 52.337 53.050 -0.017 0.000 0.928 391 N CB 1.423 39.913 38.487 0.004 0.000 1.160 391 N HN 0.363 nan 8.380 nan 0.000 0.495 392 L N 2.293 123.562 121.223 0.076 0.000 2.416 392 L HA 0.240 4.581 4.340 0.003 0.000 0.272 392 L C 0.378 177.314 176.870 0.110 0.000 1.161 392 L CA 0.561 55.493 54.840 0.153 0.000 0.845 392 L CB 0.156 42.345 42.059 0.215 0.000 1.119 392 L HN 0.550 nan 8.230 nan 0.000 0.464 393 E N 2.972 123.213 120.200 0.069 0.000 2.317 393 E HA 0.438 4.790 4.350 0.003 0.000 0.270 393 E C -1.063 175.353 176.600 -0.307 0.000 0.885 393 E CA -0.883 55.490 56.400 -0.045 0.000 0.760 393 E CB 2.431 32.134 29.700 0.005 0.000 1.227 393 E HN 0.612 nan 8.360 nan 0.000 0.434 394 N N 1.696 120.177 118.700 -0.364 0.000 2.240 394 N HA 0.331 5.072 4.740 0.003 0.000 0.302 394 N C -1.011 174.333 175.510 -0.277 0.000 1.106 394 N CA -0.618 52.048 53.050 -0.640 0.000 0.778 394 N CB 2.462 40.491 38.487 -0.764 0.000 1.431 394 N HN 0.422 nan 8.380 nan 0.000 0.479 395 Q N 0.062 119.730 119.800 -0.220 0.000 2.456 395 Q HA 0.310 4.652 4.340 0.003 0.000 0.283 395 Q C -1.065 174.916 176.000 -0.032 0.000 1.084 395 Q CA -0.859 54.910 55.803 -0.057 0.000 0.801 395 Q CB 2.239 31.004 28.738 0.044 0.000 1.434 395 Q HN 0.518 nan 8.270 nan 0.000 0.419 396 E N 0.801 121.020 120.200 0.031 0.000 2.390 396 E HA -0.084 4.267 4.350 0.003 0.000 0.261 396 E C 0.351 177.060 176.600 0.182 0.000 1.076 396 E CA 0.037 56.487 56.400 0.084 0.000 0.905 396 E CB 0.457 30.202 29.700 0.075 0.000 0.984 396 E HN 0.720 nan 8.360 nan 0.000 0.427 397 W N 3.488 124.789 121.300 0.001 0.000 2.283 397 W HA -0.402 4.260 4.660 0.003 0.000 0.335 397 W C 1.877 178.481 176.519 0.143 0.000 1.313 397 W CA 2.370 59.757 57.345 0.069 0.000 1.263 397 W CB -0.059 29.420 29.460 0.032 0.000 1.141 397 W HN 0.589 nan 8.180 nan 0.000 0.468 398 K N -0.509 119.968 120.400 0.128 0.000 2.103 398 K HA -0.183 4.139 4.320 0.003 0.000 0.207 398 K C 1.990 178.562 176.600 -0.048 0.000 1.048 398 K CA 2.318 58.582 56.287 -0.037 0.000 0.930 398 K CB -0.453 32.084 32.500 0.061 0.000 0.716 398 K HN 0.023 nan 8.250 nan 0.000 0.444 399 T N 0.618 115.187 114.554 0.026 0.000 2.777 399 T HA -0.123 4.229 4.350 0.003 0.000 0.266 399 T C 1.314 176.027 174.700 0.021 0.000 1.040 399 T CA 1.237 63.351 62.100 0.023 0.000 1.141 399 T CB -0.375 68.519 68.868 0.044 0.000 0.868 399 T HN 0.308 nan 8.240 nan 0.000 0.444 400 F N 2.042 121.907 119.950 -0.141 0.000 2.120 400 F HA -0.078 4.451 4.527 0.003 0.000 0.300 400 F C 1.838 177.460 175.800 -0.297 0.000 1.095 400 F CA 1.209 59.089 58.000 -0.199 0.000 1.249 400 F CB -0.557 38.342 39.000 -0.167 0.000 0.995 400 F HN 0.071 nan 8.300 nan 0.000 0.480 401 L N -0.192 120.799 121.223 -0.387 0.000 2.109 401 L HA -0.182 4.160 4.340 0.003 0.000 0.207 401 L C 2.436 179.175 176.870 -0.219 0.000 1.086 401 L CA 1.676 56.217 54.840 -0.499 0.000 0.760 401 L CB -1.004 40.763 42.059 -0.486 0.000 0.910 401 L HN 0.268 nan 8.230 nan 0.000 0.437 402 D N -0.018 120.307 120.400 -0.126 0.000 2.097 402 D HA -0.179 4.463 4.640 0.003 0.000 0.197 402 D C 1.818 178.093 176.300 -0.043 0.000 0.984 402 D CA 1.847 55.827 54.000 -0.033 0.000 0.826 402 D CB 0.243 41.025 40.800 -0.032 0.000 0.973 402 D HN 0.198 nan 8.370 nan 0.000 0.460 403 T N 0.857 115.353 114.554 -0.097 0.000 2.653 403 T HA -0.196 4.156 4.350 0.003 0.000 0.268 403 T C 2.141 176.768 174.700 -0.121 0.000 1.035 403 T CA 1.406 63.459 62.100 -0.079 0.000 1.154 403 T CB -0.214 68.589 68.868 -0.107 0.000 0.862 403 T HN 0.233 nan 8.240 nan 0.000 0.441 404 R N -0.127 120.113 120.500 -0.433 0.000 2.091 404 R HA -0.086 4.255 4.340 0.003 0.000 0.238 404 R C 2.508 178.753 176.300 -0.092 0.000 1.136 404 R CA 1.338 57.089 56.100 -0.581 0.000 0.959 404 R CB -0.374 29.354 30.300 -0.953 0.000 0.856 404 R HN 0.526 nan 8.270 nan 0.000 0.437 405 H N 0.325 119.351 119.070 -0.074 0.000 2.389 405 H HA -0.039 4.519 4.556 0.003 0.000 0.299 405 H C 2.010 177.444 175.328 0.177 0.000 1.081 405 H CA 1.077 57.143 56.048 0.031 0.000 1.345 405 H CB 0.303 30.031 29.762 -0.056 0.000 1.393 405 H HN 0.203 nan 8.280 nan 0.000 0.520 406 Q N -0.303 119.627 119.800 0.218 0.000 2.378 406 Q HA 0.037 4.378 4.340 0.003 0.000 0.205 406 Q C 1.374 177.408 176.000 0.057 0.000 0.954 406 Q CA 0.775 56.654 55.803 0.127 0.000 0.901 406 Q CB 0.152 28.932 28.738 0.070 0.000 0.981 406 Q HN 0.672 nan 8.270 nan 0.000 0.483 407 G N 1.450 110.327 108.800 0.128 0.000 2.137 407 G HA2 -0.261 3.701 3.960 0.003 0.000 0.237 407 G HA3 -0.261 3.701 3.960 0.003 0.000 0.237 407 G C 0.429 175.327 174.900 -0.002 0.000 1.002 407 G CA 0.681 45.712 45.100 -0.115 0.000 0.702 407 G HN 0.379 nan 8.290 nan 0.000 0.515 408 T N -1.187 113.482 114.554 0.192 0.000 3.341 408 T HA 0.596 4.948 4.350 0.003 0.000 0.234 408 T C 0.155 174.992 174.700 0.228 0.000 0.890 408 T CA 0.159 62.334 62.100 0.126 0.000 0.952 408 T CB -0.798 68.120 68.868 0.083 0.000 1.146 408 T HN 1.535 nan 8.240 nan 0.000 0.591 409 F N -2.097 117.819 119.950 -0.058 0.000 2.745 409 F HA 0.724 5.253 4.527 0.003 0.000 0.316 409 F C -0.723 175.030 175.800 -0.078 0.000 1.155 409 F CA -1.277 56.697 58.000 -0.044 0.000 0.937 409 F CB 0.771 39.737 39.000 -0.057 0.000 1.361 409 F HN -0.197 nan 8.300 nan 0.000 0.472 410 D N 0.490 120.856 120.400 -0.057 0.000 2.805 410 D HA 0.261 4.903 4.640 0.003 0.000 0.271 410 D C -0.355 175.569 176.300 -0.626 0.000 1.166 410 D CA 1.170 54.922 54.000 -0.415 0.000 1.004 410 D CB 0.756 41.551 40.800 -0.008 0.000 1.136 410 D HN 0.232 nan 8.370 nan 0.000 0.444 411 V N 0.516 120.406 119.914 -0.041 0.000 2.709 411 V HA 0.750 4.872 4.120 0.003 0.000 0.308 411 V C -0.805 175.530 176.094 0.402 0.000 1.062 411 V CA -0.942 61.440 62.300 0.137 0.000 0.901 411 V CB 1.850 33.737 31.823 0.107 0.000 1.003 411 V HN 0.272 nan 8.190 nan 0.000 0.425 412 A N 4.115 127.145 122.820 0.351 0.000 2.414 412 A HA 0.806 5.128 4.320 0.003 0.000 0.306 412 A C -0.357 177.338 177.584 0.185 0.000 1.054 412 A CA -0.780 51.370 52.037 0.190 0.000 0.724 412 A CB 1.670 20.491 19.000 -0.299 0.000 1.267 412 A HN 0.742 nan 8.150 nan 0.000 0.418 413 R N 1.223 121.864 120.500 0.234 0.000 2.590 413 R HA 0.548 4.890 4.340 0.003 0.000 0.274 413 R C -0.431 175.663 176.300 -0.343 0.000 1.061 413 R CA 0.896 56.900 56.100 -0.160 0.000 1.081 413 R CB 0.653 30.960 30.300 0.012 0.000 0.984 413 R HN 1.184 nan 8.270 nan 0.000 0.448 414 A N 1.870 124.189 122.820 -0.834 0.000 2.606 414 A HA 0.669 4.990 4.320 0.003 0.000 0.293 414 A C -1.098 175.939 177.584 -0.912 0.000 1.082 414 A CA -0.215 51.314 52.037 -0.847 0.000 0.685 414 A CB 2.030 20.231 19.000 -1.331 0.000 1.284 414 A HN 0.762 nan 8.150 nan 0.000 0.408 415 G N 0.091 108.672 108.800 -0.365 0.000 2.733 415 G HA2 0.532 4.494 3.960 0.003 0.000 0.289 415 G HA3 0.532 4.494 3.960 0.003 0.000 0.289 415 G C -1.305 173.758 174.900 0.273 0.000 1.473 415 G CA -0.183 44.936 45.100 0.032 0.000 1.123 415 G HN 0.802 nan 8.290 nan 0.000 0.544 416 W N 3.209 124.631 121.300 0.203 0.000 2.532 416 W HA 0.551 5.212 4.660 0.003 0.000 0.321 416 W C -1.130 175.203 176.519 -0.310 0.000 1.037 416 W CA -0.805 56.485 57.345 -0.090 0.000 1.220 416 W CB 1.949 31.284 29.460 -0.209 0.000 1.361 416 W HN 0.465 nan 8.180 nan 0.000 0.468 417 c N 4.140 122.160 118.600 -0.966 0.000 2.411 417 c HA 0.676 5.248 4.570 0.003 0.000 0.330 417 c C 0.845 174.382 174.090 -0.922 0.000 1.224 417 c CA -0.506 55.378 56.329 -0.741 0.000 1.770 417 c CB 0.709 42.850 42.510 -0.615 0.000 2.297 417 c HN 0.704 nan 8.230 nan 0.000 0.507 418 A N 2.012 124.570 122.820 -0.436 0.000 2.483 418 A HA 0.223 4.544 4.320 0.003 0.000 0.238 418 A C 0.789 178.208 177.584 -0.276 0.000 1.070 418 A CA 0.337 52.185 52.037 -0.315 0.000 0.770 418 A CB 0.197 19.175 19.000 -0.037 0.000 1.008 418 A HN 0.932 nan 8.150 nan 0.000 0.497 419 D N -0.967 119.314 120.400 -0.199 0.000 2.388 419 D HA 0.170 4.811 4.640 0.003 0.000 0.208 419 D C -0.288 176.135 176.300 0.206 0.000 1.035 419 D CA 1.293 55.321 54.000 0.047 0.000 0.875 419 D CB 0.204 41.082 40.800 0.130 0.000 0.984 419 D HN 0.680 nan 8.370 nan 0.000 0.508 420 Y N -1.576 118.746 120.300 0.037 0.000 2.597 420 Y HA 0.490 5.041 4.550 0.003 0.000 0.340 420 Y C -0.596 175.285 175.900 -0.030 0.000 1.097 420 Y CA -1.540 56.560 58.100 -0.001 0.000 1.037 420 Y CB 0.581 39.024 38.460 -0.029 0.000 1.305 420 Y HN -0.406 nan 8.280 nan 0.000 0.463 421 N N 2.756 121.486 118.700 0.051 0.000 2.807 421 N HA 0.214 4.955 4.740 0.003 0.000 0.259 421 N C -1.231 174.239 175.510 -0.066 0.000 1.149 421 N CA 0.342 53.372 53.050 -0.034 0.000 1.042 421 N CB -0.161 38.339 38.487 0.021 0.000 1.367 421 N HN 0.776 nan 8.380 nan 0.000 0.516 422 E N 2.580 122.650 120.200 -0.216 0.000 2.478 422 E HA 0.168 4.519 4.350 0.003 0.000 0.293 422 E C -2.431 173.894 176.600 -0.458 0.000 1.011 422 E CA -1.224 55.000 56.400 -0.294 0.000 0.834 422 E CB 1.615 31.147 29.700 -0.280 0.000 1.226 422 E HN 0.087 nan 8.360 nan 0.000 0.419 423 P HA -0.149 nan 4.420 nan 0.000 0.217 423 P C 1.174 178.136 177.300 -0.563 0.000 1.148 423 P CA 2.081 64.795 63.100 -0.642 0.000 0.828 423 P CB 0.039 31.167 31.700 -0.954 0.000 0.783 424 T N -4.757 109.447 114.554 -0.583 0.000 3.051 424 T HA -0.050 4.302 4.350 0.003 0.000 0.269 424 T C 1.947 176.477 174.700 -0.283 0.000 1.127 424 T CA 1.071 62.998 62.100 -0.289 0.000 1.107 424 T CB -1.068 67.773 68.868 -0.045 0.000 0.898 424 T HN -0.026 nan 8.240 nan 0.000 0.517 425 S N -0.143 115.243 115.700 -0.523 0.000 2.399 425 S HA 0.029 4.501 4.470 0.003 0.000 0.231 425 S C 1.223 175.694 174.600 -0.216 0.000 1.022 425 S CA 0.756 58.578 58.200 -0.629 0.000 0.983 425 S CB -0.480 62.087 63.200 -1.055 0.000 0.803 425 S HN 0.584 nan 8.310 nan 0.000 0.480 426 F N 0.718 120.481 119.950 -0.312 0.000 2.243 426 F HA 0.340 4.869 4.527 0.003 0.000 0.287 426 F C 1.857 177.513 175.800 -0.240 0.000 1.067 426 F CA 0.425 58.195 58.000 -0.384 0.000 1.304 426 F CB -0.440 38.200 39.000 -0.600 0.000 1.087 426 F HN 0.086 nan 8.300 nan 0.000 0.513 427 L N 0.039 121.281 121.223 0.032 0.000 2.131 427 L HA -0.213 4.129 4.340 0.003 0.000 0.210 427 L C 1.816 178.765 176.870 0.132 0.000 1.092 427 L CA 0.896 55.853 54.840 0.194 0.000 0.759 427 L CB -0.685 41.465 42.059 0.151 0.000 0.903 427 L HN 0.128 nan 8.230 nan 0.000 0.435 428 N N -0.471 118.133 118.700 -0.159 0.000 2.453 428 N HA -0.127 4.615 4.740 0.003 0.000 0.183 428 N C 1.878 177.219 175.510 -0.281 0.000 1.041 428 N CA 1.638 54.488 53.050 -0.334 0.000 0.900 428 N CB -0.295 37.513 38.487 -1.132 0.000 0.961 428 N HN 0.468 nan 8.380 nan 0.000 0.443 429 T N -2.559 111.823 114.554 -0.286 0.000 3.085 429 T HA 0.077 4.428 4.350 0.003 0.000 0.263 429 T C 1.432 175.989 174.700 -0.237 0.000 1.127 429 T CA 0.500 62.413 62.100 -0.312 0.000 1.103 429 T CB 0.048 68.474 68.868 -0.736 0.000 0.921 429 T HN -0.042 nan 8.240 nan 0.000 0.510 430 M N 0.757 120.262 119.600 -0.160 0.000 2.371 430 M HA 0.423 4.905 4.480 0.003 0.000 0.246 430 M C 0.248 176.498 176.300 -0.084 0.000 1.103 430 M CA -0.183 54.954 55.300 -0.271 0.000 1.010 430 M CB -0.533 31.668 32.600 -0.665 0.000 1.457 430 M HN 0.284 nan 8.290 nan 0.000 0.486 431 L N 0.318 121.619 121.223 0.130 0.000 2.490 431 L HA 0.007 4.349 4.340 0.003 0.000 0.274 431 L C 1.746 178.657 176.870 0.069 0.000 1.201 431 L CA -0.291 54.671 54.840 0.203 0.000 0.869 431 L CB 0.311 42.498 42.059 0.213 0.000 1.123 431 L HN 0.191 nan 8.230 nan 0.000 0.484 432 S N 0.844 116.572 115.700 0.046 0.000 2.380 432 S HA -0.187 4.285 4.470 0.003 0.000 0.229 432 S C 0.919 175.521 174.600 0.003 0.000 1.043 432 S CA 1.614 59.803 58.200 -0.017 0.000 1.038 432 S CB -0.127 63.059 63.200 -0.024 0.000 0.872 432 S HN 0.710 nan 8.310 nan 0.000 0.456 433 D N 0.864 121.283 120.400 0.032 0.000 2.342 433 D HA 0.174 4.816 4.640 0.003 0.000 0.221 433 D C 0.252 176.574 176.300 0.037 0.000 1.101 433 D CA 0.077 54.095 54.000 0.029 0.000 0.837 433 D CB 0.162 40.981 40.800 0.032 0.000 0.938 433 D HN 0.218 nan 8.370 nan 0.000 0.508 434 S N 0.421 116.152 115.700 0.051 0.000 2.549 434 S HA 0.073 4.545 4.470 0.003 0.000 0.279 434 S C 1.633 176.236 174.600 0.006 0.000 1.321 434 S CA -0.325 57.919 58.200 0.074 0.000 1.054 434 S CB 0.994 64.266 63.200 0.119 0.000 0.899 434 S HN 0.173 nan 8.310 nan 0.000 0.497 435 S N 3.737 119.429 115.700 -0.013 0.000 2.474 435 S HA -0.061 4.411 4.470 0.003 0.000 0.235 435 S C 0.875 175.464 174.600 -0.017 0.000 0.997 435 S CA 1.006 59.188 58.200 -0.030 0.000 0.949 435 S CB -0.632 62.526 63.200 -0.070 0.000 0.766 435 S HN 0.848 nan 8.310 nan 0.000 0.517 436 N N 1.736 120.390 118.700 -0.077 0.000 2.270 436 N HA 0.156 4.898 4.740 0.003 0.000 0.198 436 N C -0.080 175.259 175.510 -0.284 0.000 1.117 436 N CA -0.110 52.836 53.050 -0.175 0.000 0.845 436 N CB 0.014 38.334 38.487 -0.280 0.000 0.980 436 N HN 0.248 nan 8.380 nan 0.000 0.486 437 N N 1.239 119.801 118.700 -0.229 0.000 2.663 437 N HA 0.010 4.751 4.740 0.003 0.000 0.250 437 N C 0.434 175.658 175.510 -0.476 0.000 1.129 437 N CA 0.167 53.033 53.050 -0.306 0.000 0.995 437 N CB 0.323 38.688 38.487 -0.203 0.000 1.324 437 N HN 0.193 nan 8.380 nan 0.000 0.512 438 T N -1.145 113.109 114.554 -0.500 0.000 3.107 438 T HA 0.156 4.508 4.350 0.003 0.000 0.249 438 T C 1.596 176.104 174.700 -0.320 0.000 1.096 438 T CA 0.288 62.040 62.100 -0.579 0.000 1.012 438 T CB 0.188 68.712 68.868 -0.574 0.000 0.977 438 T HN 0.271 nan 8.240 nan 0.000 0.527 439 A N 1.461 124.126 122.820 -0.257 0.000 2.119 439 A HA -0.021 4.301 4.320 0.003 0.000 0.217 439 A C 1.021 178.605 177.584 -0.001 0.000 1.153 439 A CA 0.619 52.606 52.037 -0.084 0.000 0.692 439 A CB -0.922 17.972 19.000 -0.176 0.000 0.799 439 A HN 0.754 nan 8.150 nan 0.000 0.458 440 H N -3.296 115.760 119.070 -0.024 0.000 2.741 440 H HA -0.232 4.325 4.556 0.003 0.000 0.305 440 H C -0.431 174.900 175.328 0.005 0.000 1.169 440 H CA 1.200 57.235 56.048 -0.021 0.000 1.144 440 H CB -2.117 27.621 29.762 -0.040 0.000 1.397 440 H HN 0.707 nan 8.280 nan 0.000 0.409 441 Y N 1.453 121.679 120.300 -0.123 0.000 2.323 441 Y HA 0.432 4.984 4.550 0.003 0.000 0.331 441 Y C -0.180 175.646 175.900 -0.123 0.000 1.092 441 Y CA -0.729 57.288 58.100 -0.138 0.000 1.150 441 Y CB 1.007 39.317 38.460 -0.251 0.000 1.200 441 Y HN 0.026 nan 8.280 nan 0.000 0.472 442 K N 4.780 124.844 120.400 -0.561 0.000 2.604 442 K HA 0.347 4.668 4.320 0.003 0.000 0.247 442 K C -1.352 174.896 176.600 -0.587 0.000 0.956 442 K CA -0.575 55.432 56.287 -0.468 0.000 0.896 442 K CB 1.567 33.947 32.500 -0.200 0.000 1.131 442 K HN 0.544 nan 8.250 nan 0.000 0.440 443 S N 3.556 118.893 115.700 -0.604 0.000 2.774 443 S HA 0.355 4.827 4.470 0.003 0.000 0.297 443 S C -2.203 172.362 174.600 -0.059 0.000 1.143 443 S CA -1.743 56.255 58.200 -0.337 0.000 1.090 443 S CB 1.106 64.096 63.200 -0.350 0.000 1.019 443 S HN 0.212 nan 8.310 nan 0.000 0.482 444 P HA -0.062 nan 4.420 nan 0.000 0.216 444 P C 1.442 178.771 177.300 0.048 0.000 1.150 444 P CA 1.497 64.604 63.100 0.013 0.000 0.837 444 P CB 0.134 31.834 31.700 -0.001 0.000 0.786 445 A N -1.343 121.512 122.820 0.058 0.000 1.902 445 A HA -0.199 4.123 4.320 0.003 0.000 0.217 445 A C 2.115 179.766 177.584 0.112 0.000 1.181 445 A CA 1.371 53.453 52.037 0.075 0.000 0.623 445 A CB -1.802 17.245 19.000 0.078 0.000 0.818 445 A HN 0.179 nan 8.150 nan 0.000 0.443 446 F N 1.085 121.060 119.950 0.041 0.000 2.146 446 F HA -0.132 4.397 4.527 0.003 0.000 0.298 446 F C 1.715 177.556 175.800 0.068 0.000 1.096 446 F CA 1.875 59.928 58.000 0.088 0.000 1.275 446 F CB -0.093 39.015 39.000 0.181 0.000 1.008 446 F HN 0.212 nan 8.300 nan 0.000 0.480 447 D N 0.530 121.073 120.400 0.238 0.000 2.123 447 D HA -0.214 4.428 4.640 0.003 0.000 0.196 447 D C 2.149 178.461 176.300 0.020 0.000 0.992 447 D CA 1.295 55.382 54.000 0.144 0.000 0.833 447 D CB -0.403 40.474 40.800 0.128 0.000 0.954 447 D HN 0.329 nan 8.370 nan 0.000 0.455 448 K N 0.392 120.798 120.400 0.010 0.000 2.057 448 K HA -0.066 4.255 4.320 0.003 0.000 0.206 448 K C 2.293 178.861 176.600 -0.053 0.000 1.050 448 K CA 0.495 56.776 56.287 -0.009 0.000 0.935 448 K CB -0.126 32.375 32.500 0.002 0.000 0.715 448 K HN 0.081 nan 8.250 nan 0.000 0.439 449 L N 1.028 122.187 121.223 -0.106 0.000 2.012 449 L HA -0.251 4.091 4.340 0.003 0.000 0.210 449 L C 2.379 179.157 176.870 -0.153 0.000 1.073 449 L CA 0.897 55.651 54.840 -0.144 0.000 0.748 449 L CB -0.436 41.505 42.059 -0.197 0.000 0.891 449 L HN 0.243 nan 8.230 nan 0.000 0.431 450 I N 0.066 120.507 120.570 -0.215 0.000 2.226 450 I HA -0.229 3.943 4.170 0.003 0.000 0.245 450 I C 2.803 178.925 176.117 0.008 0.000 1.100 450 I CA 1.614 62.854 61.300 -0.101 0.000 1.374 450 I CB -1.624 36.306 38.000 -0.117 0.000 1.057 450 I HN 0.183 nan 8.210 nan 0.000 0.413 451 A N 0.368 123.195 122.820 0.011 0.000 1.972 451 A HA -0.190 4.132 4.320 0.003 0.000 0.219 451 A C 1.846 179.426 177.584 -0.007 0.000 1.169 451 A CA 1.667 53.726 52.037 0.037 0.000 0.635 451 A CB -0.567 18.459 19.000 0.043 0.000 0.810 451 A HN 0.336 nan 8.150 nan 0.000 0.446 452 D N -0.469 119.915 120.400 -0.027 0.000 2.348 452 D HA -0.064 4.577 4.640 0.003 0.000 0.216 452 D C 2.078 178.344 176.300 -0.057 0.000 0.970 452 D CA 1.524 55.500 54.000 -0.041 0.000 0.889 452 D CB -0.331 40.440 40.800 -0.048 0.000 0.912 452 D HN 0.646 nan 8.370 nan 0.000 0.524 453 T N -2.016 112.506 114.554 -0.053 0.000 3.035 453 T HA -0.004 4.348 4.350 0.003 0.000 0.268 453 T C 1.717 176.403 174.700 -0.024 0.000 1.109 453 T CA 0.369 62.426 62.100 -0.072 0.000 1.119 453 T CB -0.080 68.759 68.868 -0.049 0.000 0.900 453 T HN 0.140 nan 8.240 nan 0.000 0.503 454 L N -0.361 120.836 121.223 -0.044 0.000 2.607 454 L HA 0.357 4.699 4.340 0.003 0.000 0.228 454 L C 1.532 178.364 176.870 -0.063 0.000 1.123 454 L CA 0.392 55.180 54.840 -0.086 0.000 0.890 454 L CB 0.003 41.905 42.059 -0.262 0.000 1.103 454 L HN 0.257 nan 8.230 nan 0.000 0.468 455 K N 0.071 120.444 120.400 -0.044 0.000 2.438 455 K HA 0.189 4.511 4.320 0.003 0.000 0.205 455 K C -0.051 176.537 176.600 -0.021 0.000 1.033 455 K CA -0.083 56.187 56.287 -0.029 0.000 1.089 455 K CB 1.065 33.550 32.500 -0.025 0.000 0.857 455 K HN 0.062 nan 8.250 nan 0.000 0.522 456 V N -3.648 116.252 119.914 -0.023 0.000 3.019 456 V HA 0.651 4.772 4.120 0.003 0.000 0.317 456 V C 1.065 177.157 176.094 -0.002 0.000 1.094 456 V CA -0.797 61.491 62.300 -0.020 0.000 1.000 456 V CB 1.563 33.361 31.823 -0.041 0.000 1.060 456 V HN -0.005 nan 8.190 nan 0.000 0.443 457 A N 1.388 124.208 122.820 0.001 0.000 1.832 457 A HA 0.073 4.395 4.320 0.003 0.000 0.214 457 A C 0.945 178.545 177.584 0.026 0.000 1.204 457 A CA 1.545 53.593 52.037 0.018 0.000 0.606 457 A CB -0.676 18.331 19.000 0.012 0.000 0.849 457 A HN 1.106 nan 8.150 nan 0.000 0.445 458 D N -1.369 119.038 120.400 0.013 0.000 2.268 458 D HA 0.254 4.896 4.640 0.003 0.000 0.249 458 D C -0.718 175.583 176.300 0.001 0.000 1.008 458 D CA -0.407 53.602 54.000 0.016 0.000 0.939 458 D CB 0.833 41.641 40.800 0.013 0.000 1.170 458 D HN 0.045 nan 8.370 nan 0.000 0.468 459 D N 0.372 120.782 120.400 0.018 0.000 2.218 459 D HA -0.110 4.532 4.640 0.003 0.000 0.204 459 D C 1.707 177.998 176.300 -0.014 0.000 0.976 459 D CA 1.319 55.328 54.000 0.014 0.000 0.853 459 D CB -0.175 40.654 40.800 0.048 0.000 0.939 459 D HN 0.454 nan 8.370 nan 0.000 0.481 460 T N 0.147 114.695 114.554 -0.010 0.000 2.708 460 T HA -0.195 4.157 4.350 0.003 0.000 0.266 460 T C 1.871 176.541 174.700 -0.049 0.000 1.037 460 T CA 1.245 63.334 62.100 -0.017 0.000 1.146 460 T CB -0.175 68.690 68.868 -0.006 0.000 0.865 460 T HN 0.192 nan 8.240 nan 0.000 0.435 461 Q N 0.284 120.050 119.800 -0.056 0.000 2.119 461 Q HA -0.032 4.309 4.340 0.003 0.000 0.201 461 Q C 2.547 178.452 176.000 -0.159 0.000 0.972 461 Q CA 1.097 56.850 55.803 -0.083 0.000 0.847 461 Q CB 0.049 28.749 28.738 -0.062 0.000 0.903 461 Q HN 0.362 nan 8.270 nan 0.000 0.433 462 R N -0.523 119.859 120.500 -0.196 0.000 2.073 462 R HA -0.121 4.221 4.340 0.003 0.000 0.234 462 R C 2.576 178.498 176.300 -0.630 0.000 1.134 462 R CA 1.437 57.288 56.100 -0.416 0.000 0.952 462 R CB -0.464 29.637 30.300 -0.332 0.000 0.850 462 R HN 0.189 nan 8.270 nan 0.000 0.433 463 S N 0.758 116.279 115.700 -0.299 0.000 2.359 463 S HA -0.189 4.283 4.470 0.003 0.000 0.224 463 S C 1.672 176.216 174.600 -0.092 0.000 1.035 463 S CA 1.508 59.640 58.200 -0.113 0.000 1.018 463 S CB -0.053 63.145 63.200 -0.004 0.000 0.876 463 S HN 0.327 nan 8.310 nan 0.000 0.448 464 E N 0.351 120.493 120.200 -0.097 0.000 2.118 464 E HA -0.116 4.235 4.350 0.003 0.000 0.195 464 E C 2.107 178.657 176.600 -0.083 0.000 0.992 464 E CA 1.299 57.660 56.400 -0.064 0.000 0.804 464 E CB -0.228 29.436 29.700 -0.059 0.000 0.741 464 E HN 0.497 nan 8.360 nan 0.000 0.458 465 L N -0.247 120.872 121.223 -0.175 0.000 2.109 465 L HA -0.161 4.181 4.340 0.003 0.000 0.207 465 L C 2.147 178.964 176.870 -0.089 0.000 1.086 465 L CA 1.073 55.816 54.840 -0.161 0.000 0.760 465 L CB -0.371 41.550 42.059 -0.229 0.000 0.910 465 L HN 0.240 nan 8.230 nan 0.000 0.437 466 Y N -0.526 119.741 120.300 -0.055 0.000 2.224 466 Y HA -0.268 4.283 4.550 0.003 0.000 0.289 466 Y C 2.655 178.531 175.900 -0.039 0.000 1.146 466 Y CA 0.354 58.417 58.100 -0.061 0.000 1.182 466 Y CB -0.335 38.087 38.460 -0.063 0.000 0.983 466 Y HN 0.202 nan 8.280 nan 0.000 0.524 467 A N 0.522 123.410 122.820 0.112 0.000 1.898 467 A HA -0.174 4.148 4.320 0.003 0.000 0.216 467 A C 2.057 179.677 177.584 0.061 0.000 1.181 467 A CA 1.510 53.591 52.037 0.072 0.000 0.620 467 A CB -0.424 18.601 19.000 0.042 0.000 0.819 467 A HN 0.358 nan 8.150 nan 0.000 0.442 468 K N -0.243 120.177 120.400 0.034 0.000 2.148 468 K HA -0.008 4.314 4.320 0.003 0.000 0.204 468 K C 2.188 178.820 176.600 0.053 0.000 1.050 468 K CA 0.983 57.291 56.287 0.034 0.000 0.942 468 K CB -0.248 32.253 32.500 0.002 0.000 0.724 468 K HN 0.447 nan 8.250 nan 0.000 0.446 469 A N 1.468 124.305 122.820 0.029 0.000 1.929 469 A HA -0.144 4.178 4.320 0.003 0.000 0.216 469 A C 1.868 179.594 177.584 0.235 0.000 1.176 469 A CA 1.184 53.223 52.037 0.005 0.000 0.628 469 A CB -0.164 18.722 19.000 -0.189 0.000 0.816 469 A HN 0.150 nan 8.150 nan 0.000 0.444 470 E N 0.017 120.323 120.200 0.177 0.000 2.106 470 E HA -0.209 4.143 4.350 0.003 0.000 0.192 470 E C 2.130 178.826 176.600 0.160 0.000 0.984 470 E CA 1.254 57.760 56.400 0.176 0.000 0.806 470 E CB -0.301 29.465 29.700 0.111 0.000 0.750 470 E HN 0.759 nan 8.360 nan 0.000 0.458 471 Q N 0.251 120.132 119.800 0.135 0.000 2.119 471 Q HA -0.203 4.139 4.340 0.003 0.000 0.201 471 Q C 2.191 178.280 176.000 0.148 0.000 0.972 471 Q CA 1.323 57.201 55.803 0.125 0.000 0.847 471 Q CB -0.053 28.740 28.738 0.092 0.000 0.903 471 Q HN 0.087 nan 8.270 nan 0.000 0.433 472 Q N 0.873 120.782 119.800 0.183 0.000 2.119 472 Q HA -0.154 4.187 4.340 0.003 0.000 0.201 472 Q C 1.797 177.932 176.000 0.225 0.000 0.972 472 Q CA 1.099 57.035 55.803 0.222 0.000 0.847 472 Q CB -0.241 28.672 28.738 0.291 0.000 0.903 472 Q HN 0.346 nan 8.270 nan 0.000 0.433 473 L N 0.402 121.752 121.223 0.212 0.000 2.083 473 L HA -0.120 4.221 4.340 0.003 0.000 0.209 473 L C 1.764 178.596 176.870 -0.063 0.000 1.083 473 L CA 2.377 57.186 54.840 -0.052 0.000 0.752 473 L CB -0.572 41.427 42.059 -0.099 0.000 0.899 473 L HN 0.368 nan 8.230 nan 0.000 0.433 474 D N -0.837 119.599 120.400 0.060 0.000 2.149 474 D HA -0.234 4.408 4.640 0.003 0.000 0.201 474 D C 2.222 178.590 176.300 0.113 0.000 0.972 474 D CA 1.147 55.219 54.000 0.119 0.000 0.835 474 D CB -0.053 40.886 40.800 0.230 0.000 0.966 474 D HN 0.243 nan 8.370 nan 0.000 0.476 475 K N -0.086 120.386 120.400 0.119 0.000 2.097 475 K HA -0.121 4.201 4.320 0.003 0.000 0.205 475 K C 0.763 177.413 176.600 0.084 0.000 1.050 475 K CA 1.313 57.667 56.287 0.112 0.000 0.938 475 K CB 0.080 32.652 32.500 0.120 0.000 0.718 475 K HN 0.118 nan 8.250 nan 0.000 0.442 476 D N 0.455 120.905 120.400 0.084 0.000 2.355 476 D HA 0.006 4.648 4.640 0.003 0.000 0.218 476 D C -0.179 176.125 176.300 0.007 0.000 1.004 476 D CA 0.349 54.403 54.000 0.089 0.000 0.880 476 D CB 0.258 41.195 40.800 0.228 0.000 0.911 476 D HN -0.005 nan 8.370 nan 0.000 0.528 477 S N 0.098 115.774 115.700 -0.039 0.000 3.477 477 S HA -0.258 4.213 4.470 0.003 0.000 0.371 477 S C 1.420 175.938 174.600 -0.137 0.000 0.965 477 S CA 0.297 58.443 58.200 -0.089 0.000 1.239 477 S CB -1.122 62.027 63.200 -0.086 0.000 0.918 477 S HN 0.510 nan 8.310 nan 0.000 0.498 478 A N 0.267 122.915 122.820 -0.286 0.000 1.972 478 A HA 0.257 4.579 4.320 0.003 0.000 0.219 478 A C 0.985 178.403 177.584 -0.277 0.000 1.169 478 A CA 1.464 53.251 52.037 -0.418 0.000 0.635 478 A CB -0.426 17.948 19.000 -1.042 0.000 0.810 478 A HN 1.048 nan 8.150 nan 0.000 0.446 479 I N -5.863 114.570 120.570 -0.228 0.000 3.343 479 I HA 0.632 4.804 4.170 0.003 0.000 0.315 479 I C -1.054 175.072 176.117 0.015 0.000 1.153 479 I CA -1.302 59.949 61.300 -0.080 0.000 0.952 479 I CB 2.271 40.192 38.000 -0.131 0.000 1.287 479 I HN -0.275 nan 8.210 nan 0.000 0.472 480 V N 2.454 122.464 119.914 0.161 0.000 2.257 480 V HA 0.379 4.501 4.120 0.003 0.000 0.269 480 V C -2.356 173.890 176.094 0.253 0.000 1.040 480 V CA -1.525 60.904 62.300 0.214 0.000 0.813 480 V CB 0.252 32.303 31.823 0.380 0.000 1.065 480 V HN 0.583 nan 8.190 nan 0.000 0.457 481 P HA 0.128 nan 4.420 nan 0.000 0.265 481 P C 0.503 177.903 177.300 0.166 0.000 1.193 481 P CA 0.436 63.627 63.100 0.151 0.000 0.765 481 P CB 1.396 33.148 31.700 0.087 0.000 0.823 482 V N 2.590 122.559 119.914 0.093 0.000 3.001 482 V HA 0.207 4.329 4.120 0.003 0.000 0.228 482 V C -0.076 176.038 176.094 0.033 0.000 1.204 482 V CA 0.976 63.327 62.300 0.086 0.000 1.247 482 V CB -0.549 31.313 31.823 0.065 0.000 1.093 482 V HN 0.553 nan 8.190 nan 0.000 0.504 483 Y N -2.412 117.811 120.300 -0.129 0.000 2.609 483 Y HA 0.720 5.272 4.550 0.003 0.000 0.336 483 Y C -1.365 174.370 175.900 -0.275 0.000 1.129 483 Y CA -2.425 55.519 58.100 -0.260 0.000 1.040 483 Y CB 0.557 38.907 38.460 -0.183 0.000 1.310 483 Y HN 0.110 nan 8.280 nan 0.000 0.460 484 Y N 1.614 122.128 120.300 0.357 0.000 2.336 484 Y HA 0.351 4.902 4.550 0.003 0.000 0.335 484 Y C -0.405 175.807 175.900 0.521 0.000 1.046 484 Y CA -0.560 57.754 58.100 0.356 0.000 1.198 484 Y CB 0.396 39.055 38.460 0.333 0.000 1.182 484 Y HN 0.517 nan 8.280 nan 0.000 0.502 485 Y N 1.878 122.481 120.300 0.504 0.000 2.379 485 Y HA 0.281 4.832 4.550 0.003 0.000 0.337 485 Y C 0.470 176.592 175.900 0.370 0.000 1.238 485 Y CA -1.055 57.325 58.100 0.467 0.000 1.405 485 Y CB 0.383 39.056 38.460 0.355 0.000 1.310 485 Y HN 0.350 nan 8.280 nan 0.000 0.569 486 V N 0.262 120.441 119.914 0.441 0.000 2.716 486 V HA 0.421 4.543 4.120 0.003 0.000 0.304 486 V C -0.175 176.154 176.094 0.391 0.000 1.053 486 V CA -1.299 61.184 62.300 0.304 0.000 0.984 486 V CB 1.647 33.540 31.823 0.117 0.000 1.021 486 V HN 0.737 nan 8.190 nan 0.000 0.467 487 N N 2.524 121.343 118.700 0.199 0.000 2.521 487 N HA 0.541 5.283 4.740 0.003 0.000 0.236 487 N C -0.426 175.055 175.510 -0.048 0.000 1.067 487 N CA 0.150 53.128 53.050 -0.121 0.000 0.939 487 N CB 0.699 38.843 38.487 -0.572 0.000 1.201 487 N HN 1.157 nan 8.380 nan 0.000 0.511 488 A N 4.097 126.914 122.820 -0.005 0.000 2.304 488 A HA 0.818 5.140 4.320 0.003 0.000 0.314 488 A C -0.363 177.194 177.584 -0.045 0.000 1.187 488 A CA -0.746 51.302 52.037 0.018 0.000 0.810 488 A CB 0.729 19.767 19.000 0.063 0.000 1.183 488 A HN 0.813 nan 8.150 nan 0.000 0.487 489 R N 1.521 121.971 120.500 -0.084 0.000 2.692 489 R HA 0.669 5.011 4.340 0.003 0.000 0.269 489 R C -1.879 174.263 176.300 -0.264 0.000 1.030 489 R CA -0.925 55.060 56.100 -0.191 0.000 0.882 489 R CB 0.967 31.100 30.300 -0.278 0.000 1.250 489 R HN 0.405 nan 8.270 nan 0.000 0.465 490 L N 2.012 122.985 121.223 -0.418 0.000 2.264 490 L HA 0.539 4.881 4.340 0.003 0.000 0.289 490 L C -0.694 175.862 176.870 -0.523 0.000 1.044 490 L CA -1.202 53.259 54.840 -0.631 0.000 0.807 490 L CB 1.732 42.988 42.059 -1.338 0.000 1.192 490 L HN 0.377 nan 8.230 nan 0.000 0.425 491 V N 4.026 123.758 119.914 -0.303 0.000 2.376 491 V HA 0.289 4.411 4.120 0.003 0.000 0.287 491 V C 0.290 176.283 176.094 -0.169 0.000 1.015 491 V CA -1.140 61.028 62.300 -0.220 0.000 0.834 491 V CB 1.455 33.087 31.823 -0.318 0.000 1.001 491 V HN 0.612 nan 8.190 nan 0.000 0.428 492 K N 5.287 125.527 120.400 -0.267 0.000 2.455 492 K HA 0.085 4.407 4.320 0.003 0.000 0.269 492 K C -1.588 174.574 176.600 -0.730 0.000 0.972 492 K CA -1.257 54.565 56.287 -0.775 0.000 0.938 492 K CB 0.620 32.059 32.500 -1.769 0.000 0.931 492 K HN 0.289 nan 8.250 nan 0.000 0.507 493 P HA -0.060 nan 4.420 nan 0.000 0.229 493 P C 0.607 177.785 177.300 -0.203 0.000 1.160 493 P CA 0.941 63.852 63.100 -0.315 0.000 0.777 493 P CB -0.054 31.559 31.700 -0.145 0.000 0.814 494 W N -1.720 119.442 121.300 -0.231 0.000 3.256 494 W HA 0.297 4.959 4.660 0.002 0.000 0.269 494 W C -0.373 176.046 176.519 -0.167 0.000 1.310 494 W CA -0.227 56.974 57.345 -0.240 0.000 1.673 494 W CB -1.219 27.874 29.460 -0.612 0.000 1.115 494 W HN -0.393 nan 8.180 nan 0.000 0.686 495 V N 3.107 122.878 119.914 -0.238 0.000 2.405 495 V HA 0.569 4.690 4.120 0.003 0.000 0.264 495 V C 0.922 176.862 176.094 -0.257 0.000 1.048 495 V CA -0.133 62.046 62.300 -0.202 0.000 0.966 495 V CB -0.059 31.616 31.823 -0.247 0.000 1.015 495 V HN 0.212 nan 8.190 nan 0.000 0.477 496 G N 2.665 111.153 108.800 -0.520 0.000 2.491 496 G HA2 0.572 4.534 3.960 0.003 0.000 0.327 496 G HA3 0.572 4.534 3.960 0.003 0.000 0.327 496 G C 0.876 175.288 174.900 -0.813 0.000 1.189 496 G CA 0.062 44.668 45.100 -0.825 0.000 0.956 496 G HN 1.394 nan 8.290 nan 0.000 0.491 497 G N -1.259 107.319 108.800 -0.371 0.000 2.253 497 G HA2 -0.304 3.657 3.960 0.003 0.000 0.251 497 G HA3 -0.304 3.657 3.960 0.003 0.000 0.251 497 G C 0.470 175.373 174.900 0.006 0.000 0.998 497 G CA 0.887 45.947 45.100 -0.067 0.000 0.621 497 G HN 1.253 nan 8.290 nan 0.000 0.524 498 Y N 3.442 123.667 120.300 -0.124 0.000 2.616 498 Y HA 0.408 4.960 4.550 0.003 0.000 0.350 498 Y C 2.010 177.868 175.900 -0.070 0.000 1.119 498 Y CA 0.892 58.938 58.100 -0.091 0.000 1.467 498 Y CB 0.381 38.770 38.460 -0.118 0.000 1.287 498 Y HN 0.272 nan 8.280 nan 0.000 0.504 499 T N 0.330 114.698 114.554 -0.309 0.000 2.942 499 T HA 0.080 4.431 4.350 0.003 0.000 0.265 499 T C 1.737 176.197 174.700 -0.400 0.000 1.062 499 T CA 0.836 62.785 62.100 -0.251 0.000 1.139 499 T CB -0.427 68.350 68.868 -0.152 0.000 0.883 499 T HN 1.118 nan 8.240 nan 0.000 0.468 500 G N 1.370 109.714 108.800 -0.759 0.000 2.179 500 G HA2 -0.255 3.707 3.960 0.003 0.000 0.260 500 G HA3 -0.255 3.707 3.960 0.003 0.000 0.260 500 G C 0.881 175.605 174.900 -0.293 0.000 0.977 500 G CA 0.415 45.161 45.100 -0.590 0.000 0.641 500 G HN 0.524 nan 8.290 nan 0.000 0.533 501 K N 0.178 120.436 120.400 -0.237 0.000 2.426 501 K HA 0.059 4.380 4.320 0.003 0.000 0.193 501 K C 0.365 176.892 176.600 -0.122 0.000 1.028 501 K CA 0.257 56.462 56.287 -0.137 0.000 1.047 501 K CB 0.296 32.739 32.500 -0.095 0.000 0.821 501 K HN 0.417 nan 8.250 nan 0.000 0.513 502 D N 2.316 122.627 120.400 -0.148 0.000 2.365 502 D HA 0.051 4.692 4.640 0.003 0.000 0.237 502 D C -1.582 174.692 176.300 -0.044 0.000 1.190 502 D CA -2.356 51.587 54.000 -0.095 0.000 0.867 502 D CB 1.391 42.141 40.800 -0.083 0.000 1.050 502 D HN -0.083 nan 8.370 nan 0.000 0.491 503 P HA -0.074 nan 4.420 nan 0.000 0.231 503 P C 1.105 178.512 177.300 0.179 0.000 1.158 503 P CA 0.534 63.696 63.100 0.103 0.000 0.763 503 P CB 0.356 32.126 31.700 0.115 0.000 0.805 504 L N -1.109 120.183 121.223 0.115 0.000 2.585 504 L HA 0.132 4.473 4.340 0.003 0.000 0.226 504 L C 0.571 177.531 176.870 0.150 0.000 1.113 504 L CA 0.264 55.184 54.840 0.134 0.000 0.876 504 L CB -1.002 41.098 42.059 0.068 0.000 1.072 504 L HN 0.014 nan 8.230 nan 0.000 0.468 505 D N 1.274 121.705 120.400 0.052 0.000 2.751 505 D HA -0.208 4.434 4.640 0.003 0.000 0.233 505 D C 0.170 176.465 176.300 -0.009 0.000 1.149 505 D CA 0.353 54.332 54.000 -0.035 0.000 0.682 505 D CB -0.839 39.873 40.800 -0.146 0.000 1.068 505 D HN 0.142 nan 8.370 nan 0.000 0.429 506 N N 1.133 119.836 118.700 0.005 0.000 3.124 506 N HA 0.077 4.819 4.740 0.003 0.000 0.284 506 N C 0.019 175.496 175.510 -0.056 0.000 1.209 506 N CA -0.137 52.888 53.050 -0.041 0.000 1.149 506 N CB 0.062 38.573 38.487 0.039 0.000 1.434 506 N HN 0.311 nan 8.380 nan 0.000 0.529 507 I N 1.990 122.517 120.570 -0.073 0.000 2.496 507 I HA 0.055 4.226 4.170 0.003 0.000 0.285 507 I C 0.179 176.237 176.117 -0.098 0.000 1.080 507 I CA -0.396 60.916 61.300 0.020 0.000 1.404 507 I CB -0.485 37.563 38.000 0.081 0.000 1.403 507 I HN 0.167 nan 8.210 nan 0.000 0.539 508 Y N 4.492 124.833 120.300 0.068 0.000 2.341 508 Y HA 0.281 4.833 4.550 0.003 0.000 0.338 508 Y C 1.134 177.082 175.900 0.080 0.000 0.965 508 Y CA -0.684 57.460 58.100 0.072 0.000 1.108 508 Y CB 1.601 40.110 38.460 0.081 0.000 1.180 508 Y HN 0.274 nan 8.280 nan 0.000 0.458 509 V N 3.162 123.175 119.914 0.164 0.000 2.720 509 V HA -0.279 3.843 4.120 0.003 0.000 0.256 509 V C 2.037 178.282 176.094 0.252 0.000 1.082 509 V CA 2.104 64.454 62.300 0.082 0.000 1.101 509 V CB -0.505 31.192 31.823 -0.211 0.000 0.693 509 V HN 0.803 nan 8.190 nan 0.000 0.479 510 K N 0.119 120.763 120.400 0.407 0.000 2.442 510 K HA -0.124 4.197 4.320 0.003 0.000 0.198 510 K C 1.198 177.925 176.600 0.212 0.000 1.042 510 K CA 1.478 57.953 56.287 0.313 0.000 0.958 510 K CB -0.234 32.368 32.500 0.170 0.000 0.766 510 K HN 0.393 nan 8.250 nan 0.000 0.474 511 N N 0.605 119.434 118.700 0.215 0.000 2.280 511 N HA 0.172 4.914 4.740 0.003 0.000 0.192 511 N C 0.079 175.704 175.510 0.192 0.000 1.109 511 N CA 0.155 53.317 53.050 0.186 0.000 0.855 511 N CB 0.333 38.923 38.487 0.172 0.000 0.974 511 N HN 0.179 nan 8.380 nan 0.000 0.482 512 L N 0.228 121.547 121.223 0.159 0.000 2.376 512 L HA 0.490 4.832 4.340 0.003 0.000 0.267 512 L C -0.744 176.207 176.870 0.135 0.000 1.035 512 L CA -1.143 53.722 54.840 0.042 0.000 0.800 512 L CB 0.897 42.952 42.059 -0.007 0.000 1.290 512 L HN 0.075 nan 8.230 nan 0.000 0.462 513 Y N -1.505 118.849 120.300 0.090 0.000 2.565 513 Y HA 0.526 5.078 4.550 0.002 0.000 0.330 513 Y C -1.292 174.674 175.900 0.110 0.000 1.150 513 Y CA -1.440 56.715 58.100 0.092 0.000 1.055 513 Y CB 0.576 39.084 38.460 0.080 0.000 1.337 513 Y HN 0.117 nan 8.280 nan 0.000 0.457 514 I N 4.563 125.310 120.570 0.294 0.000 2.312 514 I HA 0.299 4.471 4.170 0.003 0.000 0.291 514 I C 0.278 176.603 176.117 0.347 0.000 1.031 514 I CA -1.026 60.441 61.300 0.278 0.000 1.293 514 I CB 0.500 38.637 38.000 0.229 0.000 1.403 514 I HN 0.630 nan 8.210 nan 0.000 0.484 515 I N 5.613 126.404 120.570 0.369 0.000 2.575 515 I HA 0.079 4.251 4.170 0.003 0.000 0.285 515 I C 1.041 177.364 176.117 0.343 0.000 1.085 515 I CA -0.490 61.017 61.300 0.344 0.000 1.403 515 I CB 0.380 38.569 38.000 0.317 0.000 1.409 515 I HN 0.543 nan 8.210 nan 0.000 0.557 516 K N 7.283 127.813 120.400 0.216 0.000 2.484 516 K HA 0.051 4.373 4.320 0.003 0.000 0.280 516 K C -0.554 176.148 176.600 0.170 0.000 1.013 516 K CA 0.196 56.555 56.287 0.120 0.000 1.029 516 K CB 0.358 32.886 32.500 0.048 0.000 0.902 516 K HN 0.772 nan 8.250 nan 0.000 0.481 517 H N 0.000 119.035 119.070 -0.059 0.000 2.539 517 H HA 0.000 4.558 4.556 0.003 0.000 0.296 517 H CA 0.000 56.013 56.048 -0.059 0.000 1.023 517 H CB 0.000 29.746 29.762 -0.027 0.000 1.292 517 H HN 0.000 nan 8.280 nan 0.000 0.496