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 2olb_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 0.000 177.624 177.584 0.067 0.000 1.274 1 A CA 0.000 52.117 52.037 0.133 0.000 0.836 1 A CB 0.000 19.127 19.000 0.212 0.000 0.831 2 D N 1.927 122.373 120.400 0.077 0.000 2.462 2 D HA 0.408 5.102 4.640 0.090 0.000 0.249 2 D C -0.375 175.878 176.300 -0.079 0.000 1.117 2 D CA 0.036 54.042 54.000 0.011 0.000 0.900 2 D CB 1.613 42.440 40.800 0.044 0.000 1.039 2 D HN 0.289 nan 8.370 nan 0.000 0.516 3 V N 3.896 123.665 119.914 -0.241 0.000 2.470 3 V HA 0.150 4.324 4.120 0.090 0.000 0.276 3 V C -1.690 174.256 176.094 -0.248 0.000 1.040 3 V CA -1.184 60.804 62.300 -0.520 0.000 1.008 3 V CB 0.236 31.729 31.823 -0.550 0.000 0.990 3 V HN 0.306 nan 8.190 nan 0.000 0.477 4 P HA 0.209 nan 4.420 nan 0.000 0.266 4 P C -0.149 177.119 177.300 -0.053 0.000 1.195 4 P CA -0.057 63.013 63.100 -0.049 0.000 0.768 4 P CB 0.432 32.148 31.700 0.027 0.000 0.838 5 A N 2.184 124.989 122.820 -0.025 0.000 2.477 5 A HA 0.465 4.839 4.320 0.090 0.000 0.246 5 A C 1.470 179.051 177.584 -0.005 0.000 1.078 5 A CA 0.768 52.794 52.037 -0.019 0.000 0.770 5 A CB -0.938 18.056 19.000 -0.009 0.000 1.011 5 A HN 0.876 nan 8.150 nan 0.000 0.494 6 G N 1.051 109.848 108.800 -0.005 0.000 2.313 6 G HA2 -0.177 3.837 3.960 0.090 0.000 0.215 6 G HA3 -0.177 3.837 3.960 0.090 0.000 0.215 6 G C 0.292 175.203 174.900 0.019 0.000 1.023 6 G CA -0.057 45.050 45.100 0.011 0.000 0.626 6 G HN 1.395 nan 8.290 nan 0.000 0.503 7 V N 2.417 122.339 119.914 0.013 0.000 2.572 7 V HA 0.405 4.579 4.120 0.090 0.000 0.291 7 V C 0.583 176.693 176.094 0.026 0.000 1.039 7 V CA 0.480 62.802 62.300 0.038 0.000 1.055 7 V CB 1.309 33.158 31.823 0.044 0.000 0.969 7 V HN 0.504 nan 8.190 nan 0.000 0.482 8 Q N 4.544 124.378 119.800 0.057 0.000 2.278 8 Q HA 0.572 4.966 4.340 0.090 0.000 0.257 8 Q C -0.821 175.224 176.000 0.074 0.000 0.928 8 Q CA -0.235 55.595 55.803 0.045 0.000 0.932 8 Q CB 1.670 30.430 28.738 0.038 0.000 1.221 8 Q HN 0.608 nan 8.270 nan 0.000 0.434 9 L N 1.793 123.048 121.223 0.054 0.000 2.334 9 L HA 0.582 4.976 4.340 0.090 0.000 0.277 9 L C 0.313 177.214 176.870 0.052 0.000 1.075 9 L CA -0.905 53.985 54.840 0.084 0.000 0.804 9 L CB 1.050 43.146 42.059 0.061 0.000 1.174 9 L HN 0.671 nan 8.230 nan 0.000 0.438 10 A N 1.512 124.368 122.820 0.061 0.000 2.425 10 A HA 0.047 4.421 4.320 0.090 0.000 0.242 10 A C 0.649 178.221 177.584 -0.020 0.000 1.077 10 A CA -0.273 51.754 52.037 -0.015 0.000 0.781 10 A CB 0.192 19.171 19.000 -0.036 0.000 1.020 10 A HN 0.846 nan 8.150 nan 0.000 0.494 11 D N -0.007 120.360 120.400 -0.056 0.000 2.117 11 D HA -0.052 4.642 4.640 0.090 0.000 0.197 11 D C 0.718 177.000 176.300 -0.030 0.000 0.987 11 D CA 1.515 55.490 54.000 -0.041 0.000 0.829 11 D CB 0.092 40.857 40.800 -0.059 0.000 0.961 11 D HN 0.570 nan 8.370 nan 0.000 0.460 12 K N 1.256 121.627 120.400 -0.047 0.000 2.253 12 K HA 0.105 4.479 4.320 0.090 0.000 0.277 12 K C -0.582 176.017 176.600 -0.000 0.000 1.053 12 K CA -0.302 55.967 56.287 -0.029 0.000 0.892 12 K CB 0.565 33.032 32.500 -0.055 0.000 1.102 12 K HN -0.179 nan 8.250 nan 0.000 0.469 13 Q N 3.476 123.292 119.800 0.027 0.000 2.771 13 Q HA 0.123 4.517 4.340 0.090 0.000 0.239 13 Q C -0.702 175.331 176.000 0.055 0.000 1.231 13 Q CA -0.162 55.677 55.803 0.060 0.000 1.056 13 Q CB 1.113 29.899 28.738 0.080 0.000 1.284 13 Q HN 0.738 nan 8.270 nan 0.000 0.558 14 T N -1.376 113.201 114.554 0.038 0.000 2.906 14 T HA 0.767 5.171 4.350 0.090 0.000 0.295 14 T C -0.693 174.015 174.700 0.013 0.000 1.061 14 T CA -0.881 61.229 62.100 0.017 0.000 1.000 14 T CB 1.898 70.766 68.868 0.000 0.000 1.103 14 T HN 0.237 nan 8.240 nan 0.000 0.486 15 L N 1.781 122.982 121.223 -0.037 0.000 2.422 15 L HA 0.830 5.224 4.340 0.090 0.000 0.264 15 L C -1.566 175.224 176.870 -0.132 0.000 0.984 15 L CA -0.733 54.068 54.840 -0.065 0.000 0.819 15 L CB 2.396 44.389 42.059 -0.109 0.000 1.330 15 L HN 0.722 nan 8.230 nan 0.000 0.410 16 V N 4.692 124.538 119.914 -0.114 0.000 2.483 16 V HA 0.626 4.799 4.120 0.090 0.000 0.297 16 V C -0.368 175.623 176.094 -0.172 0.000 1.027 16 V CA -0.572 61.640 62.300 -0.146 0.000 0.855 16 V CB 1.672 33.453 31.823 -0.070 0.000 0.995 16 V HN 0.703 nan 8.190 nan 0.000 0.424 17 R N 2.837 123.163 120.500 -0.290 0.000 2.599 17 R HA 0.453 4.847 4.340 0.090 0.000 0.295 17 R C -0.611 175.609 176.300 -0.134 0.000 0.963 17 R CA -0.834 55.113 56.100 -0.254 0.000 0.883 17 R CB 1.980 31.993 30.300 -0.478 0.000 1.171 17 R HN 0.711 nan 8.270 nan 0.000 0.450 18 N N 0.758 119.441 118.700 -0.028 0.000 2.530 18 N HA 0.023 4.817 4.740 0.090 0.000 0.277 18 N C -0.061 175.494 175.510 0.076 0.000 1.168 18 N CA 0.027 53.085 53.050 0.014 0.000 0.979 18 N CB 0.836 39.342 38.487 0.032 0.000 1.141 18 N HN 0.478 nan 8.380 nan 0.000 0.459 19 N N 1.056 119.739 118.700 -0.029 0.000 2.241 19 N HA 0.231 5.025 4.740 0.090 0.000 0.238 19 N C 0.699 175.755 175.510 -0.756 0.000 1.244 19 N CA 0.550 53.516 53.050 -0.140 0.000 0.880 19 N CB 0.192 38.695 38.487 0.027 0.000 1.179 19 N HN 0.761 nan 8.380 nan 0.000 0.513 20 G N -0.103 108.146 108.800 -0.919 0.000 2.507 20 G HA2 -0.319 3.695 3.960 0.090 0.000 0.240 20 G HA3 -0.319 3.695 3.960 0.090 0.000 0.240 20 G C 0.156 174.723 174.900 -0.556 0.000 1.119 20 G CA 0.890 45.342 45.100 -1.081 0.000 0.664 20 G HN 1.119 nan 8.290 nan 0.000 0.516 21 S N -1.232 114.208 115.700 -0.433 0.000 2.643 21 S HA 0.548 5.072 4.470 0.090 0.000 0.266 21 S C -0.990 173.560 174.600 -0.083 0.000 1.130 21 S CA 0.235 58.315 58.200 -0.200 0.000 0.817 21 S CB 1.945 65.043 63.200 -0.170 0.000 1.107 21 S HN 1.173 nan 8.310 nan 0.000 0.471 22 E N 1.348 121.572 120.200 0.040 0.000 2.344 22 E HA 0.422 4.826 4.350 0.090 0.000 0.270 22 E C 0.327 177.026 176.600 0.166 0.000 1.021 22 E CA -0.462 56.004 56.400 0.111 0.000 0.887 22 E CB 0.805 30.589 29.700 0.140 0.000 0.997 22 E HN 0.963 nan 8.360 nan 0.000 0.429 23 V N 2.592 122.587 119.914 0.135 0.000 2.963 23 V HA 0.013 4.187 4.120 0.090 0.000 0.306 23 V C 1.055 177.273 176.094 0.207 0.000 1.077 23 V CA -0.019 62.366 62.300 0.141 0.000 1.124 23 V CB 1.019 32.828 31.823 -0.024 0.000 0.987 23 V HN 0.871 nan 8.190 nan 0.000 0.487 24 Q N 1.565 121.481 119.800 0.192 0.000 2.124 24 Q HA 0.071 4.465 4.340 0.090 0.000 0.202 24 Q C 1.045 177.128 176.000 0.138 0.000 0.977 24 Q CA 1.671 57.552 55.803 0.131 0.000 0.850 24 Q CB 0.179 28.959 28.738 0.070 0.000 0.901 24 Q HN 0.974 nan 8.270 nan 0.000 0.429 25 S N -2.444 113.324 115.700 0.114 0.000 2.627 25 S HA 0.276 4.800 4.470 0.090 0.000 0.268 25 S C -0.938 173.638 174.600 -0.040 0.000 1.130 25 S CA -0.769 57.500 58.200 0.115 0.000 0.819 25 S CB 0.182 63.420 63.200 0.064 0.000 1.100 25 S HN 0.166 nan 8.310 nan 0.000 0.465 26 L N 1.274 122.430 121.223 -0.112 0.000 2.693 26 L HA 0.373 4.767 4.340 0.090 0.000 0.235 26 L C 0.156 176.932 176.870 -0.157 0.000 1.127 26 L CA -0.021 54.690 54.840 -0.216 0.000 0.914 26 L CB 0.221 42.053 42.059 -0.377 0.000 1.193 26 L HN 0.573 nan 8.230 nan 0.000 0.502 27 D N 1.459 121.766 120.400 -0.155 0.000 2.325 27 D HA 0.109 4.803 4.640 0.090 0.000 0.251 27 D C -1.687 174.558 176.300 -0.092 0.000 1.196 27 D CA -2.018 51.940 54.000 -0.071 0.000 0.866 27 D CB 1.877 42.737 40.800 0.101 0.000 1.101 27 D HN -0.124 nan 8.370 nan 0.000 0.476 28 P HA -0.106 nan 4.420 nan 0.000 0.221 28 P C 0.325 177.570 177.300 -0.092 0.000 1.145 28 P CA 1.264 64.209 63.100 -0.259 0.000 0.795 28 P CB 0.036 31.477 31.700 -0.432 0.000 0.775 29 H N -1.613 117.448 119.070 -0.014 0.000 2.551 29 H HA 0.196 4.806 4.556 0.090 0.000 0.271 29 H C 0.967 176.312 175.328 0.030 0.000 0.984 29 H CA -0.017 56.032 56.048 0.002 0.000 1.164 29 H CB 0.377 30.141 29.762 0.002 0.000 1.437 29 H HN -0.064 nan 8.280 nan 0.000 0.550 30 K N 1.134 121.615 120.400 0.135 0.000 2.478 30 K HA 0.218 4.592 4.320 0.090 0.000 0.205 30 K C 0.030 176.669 176.600 0.066 0.000 1.033 30 K CA 0.026 56.367 56.287 0.090 0.000 1.091 30 K CB 0.797 33.347 32.500 0.084 0.000 0.844 30 K HN 0.385 nan 8.250 nan 0.000 0.507 31 I N -3.375 117.246 120.570 0.085 0.000 2.797 31 I HA 0.396 4.620 4.170 0.090 0.000 0.307 31 I C 0.432 176.673 176.117 0.206 0.000 1.033 31 I CA -0.644 60.711 61.300 0.093 0.000 1.071 31 I CB 2.389 40.410 38.000 0.035 0.000 1.255 31 I HN -0.133 nan 8.210 nan 0.000 0.445 32 E N 1.935 122.258 120.200 0.205 0.000 2.633 32 E HA 0.292 4.696 4.350 0.090 0.000 0.222 32 E C 0.507 177.291 176.600 0.306 0.000 0.899 32 E CA -0.195 56.407 56.400 0.336 0.000 1.292 32 E CB 1.135 30.934 29.700 0.165 0.000 1.257 32 E HN 0.970 nan 8.360 nan 0.000 0.626 33 G N 0.055 109.024 108.800 0.283 0.000 2.552 33 G HA2 0.319 4.333 3.960 0.090 0.000 0.318 33 G HA3 0.319 4.333 3.960 0.090 0.000 0.318 33 G C 0.842 175.865 174.900 0.206 0.000 1.240 33 G CA -0.445 44.891 45.100 0.393 0.000 1.002 33 G HN -0.016 nan 8.290 nan 0.000 0.493 34 V N 1.102 121.117 119.914 0.169 0.000 2.307 34 V HA -0.064 4.110 4.120 0.090 0.000 0.245 34 V C -0.125 175.984 176.094 0.025 0.000 1.045 34 V CA 2.062 64.388 62.300 0.044 0.000 1.024 34 V CB -0.836 31.011 31.823 0.040 0.000 0.651 34 V HN 0.506 nan 8.190 nan 0.000 0.449 35 P HA -0.136 nan 4.420 nan 0.000 0.215 35 P C 1.421 178.657 177.300 -0.106 0.000 1.153 35 P CA 1.314 64.348 63.100 -0.110 0.000 0.853 35 P CB 0.020 31.543 31.700 -0.295 0.000 0.788 36 E N -0.744 119.455 120.200 -0.002 0.000 2.077 36 E HA -0.099 4.305 4.350 0.090 0.000 0.193 36 E C 2.117 178.632 176.600 -0.141 0.000 0.989 36 E CA 1.353 57.720 56.400 -0.056 0.000 0.800 36 E CB -1.095 28.629 29.700 0.040 0.000 0.746 36 E HN 0.150 nan 8.360 nan 0.000 0.452 37 S N 0.793 116.415 115.700 -0.130 0.000 2.423 37 S HA -0.068 4.456 4.470 0.090 0.000 0.231 37 S C 1.540 176.001 174.600 -0.232 0.000 1.014 37 S CA 0.621 58.700 58.200 -0.201 0.000 0.965 37 S CB -0.219 62.854 63.200 -0.211 0.000 0.785 37 S HN 0.244 nan 8.310 nan 0.000 0.495 38 N N 1.546 120.113 118.700 -0.222 0.000 2.084 38 N HA -0.064 4.730 4.740 0.090 0.000 0.190 38 N C 1.706 176.940 175.510 -0.460 0.000 1.030 38 N CA 1.093 53.986 53.050 -0.263 0.000 0.849 38 N CB -0.642 37.748 38.487 -0.161 0.000 1.012 38 N HN 0.238 nan 8.380 nan 0.000 0.423 39 V N 0.161 119.703 119.914 -0.620 0.000 2.379 39 V HA -0.100 4.074 4.120 0.090 0.000 0.245 39 V C 2.449 178.327 176.094 -0.360 0.000 1.044 39 V CA 1.398 63.266 62.300 -0.719 0.000 1.036 39 V CB -0.710 30.680 31.823 -0.722 0.000 0.664 39 V HN 0.286 nan 8.190 nan 0.000 0.453 40 S N -0.232 115.326 115.700 -0.237 0.000 2.370 40 S HA -0.240 4.284 4.470 0.090 0.000 0.226 40 S C 2.195 176.766 174.600 -0.048 0.000 1.033 40 S CA 1.641 59.808 58.200 -0.056 0.000 1.011 40 S CB -0.285 62.874 63.200 -0.068 0.000 0.852 40 S HN 0.527 nan 8.310 nan 0.000 0.457 41 R N 0.422 120.825 120.500 -0.161 0.000 2.127 41 R HA -0.071 4.323 4.340 0.090 0.000 0.238 41 R C 1.483 177.762 176.300 -0.036 0.000 1.134 41 R CA 1.556 57.551 56.100 -0.175 0.000 0.975 41 R CB -0.316 29.652 30.300 -0.553 0.000 0.865 41 R HN 0.454 nan 8.270 nan 0.000 0.447 42 D N -0.023 120.331 120.400 -0.076 0.000 2.289 42 D HA -0.016 4.678 4.640 0.090 0.000 0.207 42 D C 1.779 178.072 176.300 -0.011 0.000 0.966 42 D CA 0.779 54.798 54.000 0.032 0.000 0.868 42 D CB 0.267 41.045 40.800 -0.036 0.000 0.943 42 D HN 0.217 nan 8.370 nan 0.000 0.514 43 L N -1.240 119.894 121.223 -0.147 0.000 2.316 43 L HA 0.149 4.543 4.340 0.090 0.000 0.207 43 L C 0.016 176.534 176.870 -0.587 0.000 1.070 43 L CA 0.403 54.999 54.840 -0.407 0.000 0.820 43 L CB 0.290 41.961 42.059 -0.646 0.000 0.992 43 L HN -0.167 nan 8.230 nan 0.000 0.466 44 F N -0.192 119.783 119.950 0.042 0.000 2.507 44 F HA 0.396 4.977 4.527 0.089 0.000 0.325 44 F C 0.014 175.859 175.800 0.074 0.000 1.116 44 F CA -0.854 57.186 58.000 0.065 0.000 0.930 44 F CB 1.621 40.670 39.000 0.082 0.000 1.146 44 F HN -0.197 nan 8.300 nan 0.000 0.447 45 E N 1.948 122.295 120.200 0.245 0.000 2.165 45 E HA 0.595 4.999 4.350 0.090 0.000 0.266 45 E C -0.051 176.731 176.600 0.303 0.000 0.889 45 E CA -0.530 56.030 56.400 0.266 0.000 0.756 45 E CB 1.435 31.312 29.700 0.295 0.000 1.131 45 E HN 0.822 nan 8.360 nan 0.000 0.411 46 G N 2.973 111.965 108.800 0.321 0.000 2.509 46 G HA2 0.123 4.137 3.960 0.090 0.000 0.269 46 G HA3 0.123 4.137 3.960 0.090 0.000 0.269 46 G C 0.905 175.954 174.900 0.247 0.000 1.416 46 G CA -0.484 44.868 45.100 0.420 0.000 1.052 46 G HN 0.607 nan 8.290 nan 0.000 0.542 47 L N -1.356 119.849 121.223 -0.029 0.000 2.012 47 L HA 0.008 4.402 4.340 0.090 0.000 0.210 47 L C 0.608 177.388 176.870 -0.148 0.000 1.073 47 L CA 0.856 55.495 54.840 -0.335 0.000 0.748 47 L CB -0.483 41.145 42.059 -0.718 0.000 0.891 47 L HN 0.113 nan 8.230 nan 0.000 0.431 48 L N -1.271 119.889 121.223 -0.105 0.000 2.323 48 L HA 0.551 4.945 4.340 0.090 0.000 0.265 48 L C -0.326 176.609 176.870 0.108 0.000 1.012 48 L CA -0.417 54.408 54.840 -0.024 0.000 0.820 48 L CB 2.001 43.991 42.059 -0.116 0.000 1.334 48 L HN -0.031 nan 8.230 nan 0.000 0.427 49 I N -3.021 117.639 120.570 0.151 0.000 3.042 49 I HA 0.683 4.907 4.170 0.090 0.000 0.310 49 I C -0.569 175.649 176.117 0.169 0.000 1.117 49 I CA -0.709 60.685 61.300 0.156 0.000 1.003 49 I CB 2.296 40.256 38.000 -0.065 0.000 1.228 49 I HN 0.337 nan 8.210 nan 0.000 0.443 50 S N 1.978 117.830 115.700 0.253 0.000 2.562 50 S HA 0.259 4.783 4.470 0.090 0.000 0.275 50 S C -0.511 174.186 174.600 0.162 0.000 1.281 50 S CA -0.618 57.737 58.200 0.259 0.000 1.045 50 S CB 0.839 64.239 63.200 0.333 0.000 0.962 50 S HN 0.801 nan 8.310 nan 0.000 0.503 51 D N 0.721 121.230 120.400 0.182 0.000 2.414 51 D HA 0.026 4.720 4.640 0.090 0.000 0.259 51 D C 1.626 178.019 176.300 0.156 0.000 1.269 51 D CA -0.612 53.480 54.000 0.154 0.000 1.028 51 D CB -0.232 40.702 40.800 0.222 0.000 1.093 51 D HN 0.280 nan 8.370 nan 0.000 0.545 52 V N -3.130 116.871 119.914 0.145 0.000 3.026 52 V HA -0.096 4.078 4.120 0.090 0.000 0.265 52 V C 1.131 177.267 176.094 0.069 0.000 1.121 52 V CA 1.471 63.849 62.300 0.130 0.000 1.142 52 V CB -1.132 30.766 31.823 0.125 0.000 0.730 52 V HN 0.542 nan 8.190 nan 0.000 0.503 53 E N 0.333 120.553 120.200 0.034 0.000 2.538 53 E HA 0.407 4.811 4.350 0.090 0.000 0.207 53 E C 1.570 178.021 176.600 -0.247 0.000 1.002 53 E CA 0.417 56.756 56.400 -0.101 0.000 0.952 53 E CB 0.763 30.420 29.700 -0.072 0.000 1.031 53 E HN 0.755 nan 8.360 nan 0.000 0.476 54 G N 1.711 110.453 108.800 -0.096 0.000 2.175 54 G HA2 -0.252 3.762 3.960 0.090 0.000 0.244 54 G HA3 -0.252 3.762 3.960 0.090 0.000 0.244 54 G C -0.116 174.773 174.900 -0.018 0.000 0.982 54 G CA -0.035 45.037 45.100 -0.046 0.000 0.641 54 G HN 0.419 nan 8.290 nan 0.000 0.527 55 H N 1.698 120.865 119.070 0.162 0.000 2.683 55 H HA 0.428 5.010 4.556 0.042 0.000 0.339 55 H C -2.166 173.298 175.328 0.228 0.000 1.081 55 H CA -1.245 54.917 56.048 0.190 0.000 1.432 55 H CB 0.676 30.547 29.762 0.182 0.000 1.462 55 H HN 0.117 nan 8.280 nan 0.000 0.557 56 P HA 0.009 nan 4.420 nan 0.000 0.264 56 P C -0.700 176.857 177.300 0.428 0.000 1.193 56 P CA 0.501 63.830 63.100 0.383 0.000 0.763 56 P CB 0.811 32.811 31.700 0.500 0.000 0.810 57 S N 3.826 119.748 115.700 0.370 0.000 2.671 57 S HA 0.578 5.101 4.470 0.090 0.000 0.277 57 S C -2.862 171.989 174.600 0.418 0.000 1.165 57 S CA -1.531 56.912 58.200 0.405 0.000 0.822 57 S CB 1.208 64.585 63.200 0.295 0.000 1.150 57 S HN 0.188 nan 8.310 nan 0.000 0.479 58 P HA 0.248 nan 4.420 nan 0.000 0.264 58 P C 0.021 177.511 177.300 0.316 0.000 1.193 58 P CA 0.309 63.674 63.100 0.441 0.000 0.763 58 P CB 0.346 32.244 31.700 0.330 0.000 0.810 59 G N 1.414 110.355 108.800 0.235 0.000 3.306 59 G HA2 0.126 4.140 3.960 0.090 0.000 0.202 59 G HA3 0.126 4.140 3.960 0.090 0.000 0.202 59 G C 1.005 175.994 174.900 0.149 0.000 1.673 59 G CA -0.266 44.999 45.100 0.275 0.000 0.776 59 G HN 0.261 nan 8.290 nan 0.000 0.740 60 V N 1.850 121.832 119.914 0.112 0.000 2.515 60 V HA 0.147 4.321 4.120 0.090 0.000 0.250 60 V C 1.850 177.884 176.094 -0.100 0.000 1.058 60 V CA 1.427 63.713 62.300 -0.024 0.000 1.064 60 V CB -0.762 31.131 31.823 0.116 0.000 0.675 60 V HN 0.615 nan 8.190 nan 0.000 0.461 61 A N 0.813 123.622 122.820 -0.017 0.000 2.362 61 A HA 0.288 4.662 4.320 0.090 0.000 0.276 61 A C 1.234 178.962 177.584 0.239 0.000 1.153 61 A CA -0.128 51.996 52.037 0.145 0.000 0.813 61 A CB 0.148 19.329 19.000 0.302 0.000 1.081 61 A HN 0.639 nan 8.150 nan 0.000 0.507 62 E N 2.723 123.014 120.200 0.153 0.000 2.318 62 E HA 0.043 4.447 4.350 0.090 0.000 0.193 62 E C 0.458 177.143 176.600 0.142 0.000 0.998 62 E CA 0.627 57.076 56.400 0.081 0.000 0.859 62 E CB 0.009 29.663 29.700 -0.077 0.000 0.812 62 E HN 0.657 nan 8.360 nan 0.000 0.492 63 K N -0.093 120.464 120.400 0.263 0.000 2.575 63 K HA 0.396 4.770 4.320 0.090 0.000 0.279 63 K C -2.059 174.782 176.600 0.402 0.000 0.969 63 K CA -0.917 55.401 56.287 0.051 0.000 0.868 63 K CB 1.506 33.963 32.500 -0.071 0.000 1.457 63 K HN 0.160 nan 8.250 nan 0.000 0.426 64 W N 0.142 121.509 121.300 0.112 0.000 3.146 64 W HA 0.642 5.351 4.660 0.082 0.000 0.319 64 W C -1.591 174.883 176.519 -0.075 0.000 1.258 64 W CA -0.591 56.725 57.345 -0.047 0.000 1.189 64 W CB 0.930 30.267 29.460 -0.205 0.000 1.412 64 W HN 0.650 nan 8.180 nan 0.000 0.567 65 E N 1.214 121.430 120.200 0.026 0.000 2.433 65 E HA 0.520 4.924 4.350 0.090 0.000 0.273 65 E C -1.271 175.174 176.600 -0.257 0.000 0.950 65 E CA -1.176 55.163 56.400 -0.101 0.000 0.796 65 E CB 2.024 31.660 29.700 -0.106 0.000 1.330 65 E HN 0.532 nan 8.360 nan 0.000 0.455 66 N N -0.529 117.893 118.700 -0.463 0.000 2.284 66 N HA 0.400 5.194 4.740 0.090 0.000 0.289 66 N C -1.401 173.743 175.510 -0.609 0.000 1.179 66 N CA -1.016 51.519 53.050 -0.858 0.000 0.774 66 N CB 1.677 39.086 38.487 -1.796 0.000 1.548 66 N HN 0.124 nan 8.380 nan 0.000 0.473 67 K N 1.225 121.286 120.400 -0.565 0.000 2.449 67 K HA 0.191 4.565 4.320 0.090 0.000 0.257 67 K C -0.908 175.438 176.600 -0.424 0.000 0.989 67 K CA -0.144 55.903 56.287 -0.400 0.000 0.916 67 K CB 0.164 32.505 32.500 -0.265 0.000 1.136 67 K HN 0.787 nan 8.250 nan 0.000 0.439 68 D N 3.923 124.026 120.400 -0.496 0.000 2.983 68 D HA -0.232 4.462 4.640 0.090 0.000 0.225 68 D C -0.178 175.908 176.300 -0.357 0.000 1.174 68 D CA 1.160 54.885 54.000 -0.458 0.000 0.831 68 D CB -1.228 39.446 40.800 -0.210 0.000 1.104 68 D HN 0.708 nan 8.370 nan 0.000 0.421 69 F N -2.490 117.318 119.950 -0.237 0.000 3.006 69 F HA -0.324 4.257 4.527 0.089 0.000 0.289 69 F C 1.595 177.466 175.800 0.118 0.000 0.772 69 F CA 1.434 59.390 58.000 -0.074 0.000 1.162 69 F CB -2.124 36.983 39.000 0.177 0.000 1.382 69 F HN 0.215 nan 8.300 nan 0.000 0.406 70 K N -0.994 119.413 120.400 0.011 0.000 2.424 70 K HA 0.410 4.784 4.320 0.090 0.000 0.198 70 K C 0.150 176.764 176.600 0.024 0.000 1.190 70 K CA 0.667 56.995 56.287 0.069 0.000 0.935 70 K CB 1.179 33.683 32.500 0.007 0.000 1.087 70 K HN 0.003 nan 8.250 nan 0.000 0.524 71 V N 1.846 121.663 119.914 -0.162 0.000 2.350 71 V HA 0.265 4.438 4.120 0.090 0.000 0.285 71 V C -1.502 174.440 176.094 -0.252 0.000 1.014 71 V CA -0.732 61.500 62.300 -0.113 0.000 0.831 71 V CB 0.683 32.433 31.823 -0.122 0.000 1.000 71 V HN 0.169 nan 8.190 nan 0.000 0.433 72 W N 2.605 123.850 121.300 -0.091 0.000 2.376 72 W HA 0.645 5.358 4.660 0.088 0.000 0.312 72 W C 0.279 176.619 176.519 -0.299 0.000 1.060 72 W CA -0.402 56.866 57.345 -0.128 0.000 1.221 72 W CB 1.820 31.366 29.460 0.144 0.000 1.281 72 W HN 0.372 nan 8.180 nan 0.000 0.456 73 T N 4.318 118.691 114.554 -0.301 0.000 2.786 73 T HA 0.501 4.905 4.350 0.090 0.000 0.283 73 T C -1.048 173.299 174.700 -0.589 0.000 0.992 73 T CA -0.537 61.356 62.100 -0.346 0.000 0.954 73 T CB 0.370 69.090 68.868 -0.245 0.000 0.934 73 T HN -0.026 nan 8.240 nan 0.000 0.440 74 F N 2.713 122.602 119.950 -0.101 0.000 2.427 74 F HA 0.340 4.919 4.527 0.087 0.000 0.346 74 F C 0.930 176.593 175.800 -0.228 0.000 1.120 74 F CA -1.003 56.979 58.000 -0.030 0.000 1.033 74 F CB 1.042 40.073 39.000 0.051 0.000 1.126 74 F HN 0.495 nan 8.300 nan 0.000 0.462 75 H N 5.373 124.607 119.070 0.272 0.000 2.690 75 H HA 0.320 4.929 4.556 0.089 0.000 0.289 75 H C -0.225 175.184 175.328 0.134 0.000 1.089 75 H CA -0.401 55.742 56.048 0.159 0.000 1.299 75 H CB 0.835 30.647 29.762 0.083 0.000 1.405 75 H HN 0.460 nan 8.280 nan 0.000 0.463 76 L N 4.107 125.441 121.223 0.185 0.000 2.331 76 L HA 0.244 4.638 4.340 0.090 0.000 0.278 76 L C 1.154 178.028 176.870 0.007 0.000 1.106 76 L CA -0.631 54.266 54.840 0.095 0.000 0.824 76 L CB 0.563 42.699 42.059 0.128 0.000 1.142 76 L HN 0.474 nan 8.230 nan 0.000 0.443 77 R N 2.488 122.910 120.500 -0.129 0.000 2.570 77 R HA 0.040 4.434 4.340 0.090 0.000 0.277 77 R C 0.334 176.494 176.300 -0.234 0.000 1.039 77 R CA -0.408 55.548 56.100 -0.240 0.000 1.065 77 R CB 0.705 30.736 30.300 -0.449 0.000 0.964 77 R HN 0.606 nan 8.270 nan 0.000 0.428 78 E N 2.162 122.178 120.200 -0.306 0.000 2.204 78 E HA -0.194 4.210 4.350 0.090 0.000 0.195 78 E C 0.632 177.148 176.600 -0.140 0.000 0.990 78 E CA 1.362 57.530 56.400 -0.387 0.000 0.821 78 E CB -0.080 29.421 29.700 -0.331 0.000 0.750 78 E HN 0.781 nan 8.360 nan 0.000 0.477 79 N N 0.950 119.590 118.700 -0.100 0.000 2.314 79 N HA 0.052 4.846 4.740 0.090 0.000 0.200 79 N C -0.029 175.505 175.510 0.040 0.000 1.135 79 N CA 0.073 53.120 53.050 -0.005 0.000 0.835 79 N CB 0.013 38.511 38.487 0.018 0.000 0.989 79 N HN -0.079 nan 8.380 nan 0.000 0.478 80 A N 0.696 123.508 122.820 -0.013 0.000 2.488 80 A HA 0.402 4.776 4.320 0.090 0.000 0.249 80 A C 0.068 177.693 177.584 0.069 0.000 1.083 80 A CA -0.016 52.042 52.037 0.035 0.000 0.768 80 A CB 0.266 19.248 19.000 -0.030 0.000 1.017 80 A HN 0.346 nan 8.150 nan 0.000 0.496 81 K N 1.242 121.690 120.400 0.081 0.000 2.508 81 K HA 0.365 4.739 4.320 0.090 0.000 0.260 81 K C -1.414 175.217 176.600 0.052 0.000 0.949 81 K CA -0.484 55.858 56.287 0.091 0.000 0.834 81 K CB 1.681 34.269 32.500 0.147 0.000 1.365 81 K HN 0.766 nan 8.250 nan 0.000 0.437 82 W N 0.609 121.998 121.300 0.148 0.000 2.183 82 W HA 0.027 4.743 4.660 0.094 0.000 0.348 82 W C 1.713 178.298 176.519 0.110 0.000 1.257 82 W CA -0.065 57.359 57.345 0.132 0.000 1.324 82 W CB 0.687 30.216 29.460 0.115 0.000 1.144 82 W HN 0.727 nan 8.180 nan 0.000 0.622 83 S N -0.472 115.456 115.700 0.381 0.000 2.500 83 S HA -0.235 4.289 4.470 0.090 0.000 0.239 83 S C 0.946 175.658 174.600 0.187 0.000 0.989 83 S CA 1.476 59.808 58.200 0.220 0.000 0.951 83 S CB -0.477 62.823 63.200 0.167 0.000 0.759 83 S HN 0.618 nan 8.310 nan 0.000 0.523 84 D N -0.013 120.519 120.400 0.219 0.000 2.339 84 D HA 0.276 4.970 4.640 0.090 0.000 0.217 84 D C 1.391 177.781 176.300 0.149 0.000 1.050 84 D CA 0.497 54.588 54.000 0.152 0.000 0.856 84 D CB -0.519 40.353 40.800 0.121 0.000 0.922 84 D HN 0.522 nan 8.370 nan 0.000 0.518 85 G N 0.317 109.227 108.800 0.183 0.000 2.176 85 G HA2 -0.275 3.739 3.960 0.090 0.000 0.253 85 G HA3 -0.275 3.739 3.960 0.090 0.000 0.253 85 G C 0.511 175.523 174.900 0.186 0.000 0.979 85 G CA 0.465 45.660 45.100 0.159 0.000 0.641 85 G HN 0.799 nan 8.290 nan 0.000 0.530 86 T N 0.117 114.815 114.554 0.238 0.000 2.913 86 T HA 0.591 4.995 4.350 0.090 0.000 0.297 86 T C -2.191 172.726 174.700 0.361 0.000 1.029 86 T CA -1.306 60.946 62.100 0.253 0.000 1.104 86 T CB 2.063 71.049 68.868 0.197 0.000 0.964 86 T HN 0.098 nan 8.240 nan 0.000 0.532 87 P HA 0.258 nan 4.420 nan 0.000 0.271 87 P C -0.637 176.866 177.300 0.338 0.000 1.218 87 P CA -0.571 62.689 63.100 0.267 0.000 0.780 87 P CB 0.428 32.268 31.700 0.234 0.000 0.901 88 V N 2.975 122.986 119.914 0.161 0.000 2.432 88 V HA 0.386 4.560 4.120 0.090 0.000 0.275 88 V C 0.823 177.039 176.094 0.203 0.000 1.043 88 V CA 0.130 62.472 62.300 0.070 0.000 0.925 88 V CB 0.621 32.330 31.823 -0.191 0.000 0.985 88 V HN 0.746 nan 8.190 nan 0.000 0.466 89 T N 1.808 116.509 114.554 0.246 0.000 2.907 89 T HA 0.675 5.078 4.350 0.090 0.000 0.290 89 T C 1.075 175.870 174.700 0.158 0.000 1.066 89 T CA -0.057 62.143 62.100 0.167 0.000 1.012 89 T CB 2.020 70.990 68.868 0.170 0.000 1.184 89 T HN 0.604 nan 8.240 nan 0.000 0.522 90 A N 0.052 122.864 122.820 -0.013 0.000 2.019 90 A HA -0.091 4.283 4.320 0.090 0.000 0.219 90 A C 2.072 179.636 177.584 -0.034 0.000 1.164 90 A CA 1.334 53.359 52.037 -0.020 0.000 0.644 90 A CB -1.287 17.682 19.000 -0.053 0.000 0.805 90 A HN 0.952 nan 8.150 nan 0.000 0.449 91 H N 0.200 119.356 119.070 0.144 0.000 2.423 91 H HA -0.093 4.518 4.556 0.091 0.000 0.297 91 H C 1.219 176.622 175.328 0.124 0.000 1.075 91 H CA 1.397 57.523 56.048 0.130 0.000 1.342 91 H CB -0.222 29.590 29.762 0.083 0.000 1.395 91 H HN 0.504 nan 8.280 nan 0.000 0.530 92 D N 0.437 120.955 120.400 0.198 0.000 2.144 92 D HA -0.107 4.586 4.640 0.090 0.000 0.200 92 D C 1.976 178.234 176.300 -0.070 0.000 0.978 92 D CA 0.678 54.752 54.000 0.122 0.000 0.833 92 D CB -0.343 40.563 40.800 0.176 0.000 0.961 92 D HN 0.264 nan 8.370 nan 0.000 0.470 93 F N 0.853 120.682 119.950 -0.201 0.000 2.146 93 F HA -0.143 4.438 4.527 0.089 0.000 0.298 93 F C 2.541 178.087 175.800 -0.422 0.000 1.096 93 F CA 0.467 58.081 58.000 -0.644 0.000 1.275 93 F CB -0.608 37.371 39.000 -1.702 0.000 1.008 93 F HN -0.191 nan 8.300 nan 0.000 0.480 94 V N -0.665 119.302 119.914 0.088 0.000 2.295 94 V HA -0.342 3.832 4.120 0.090 0.000 0.246 94 V C 2.076 178.315 176.094 0.242 0.000 1.049 94 V CA 2.093 64.564 62.300 0.286 0.000 1.024 94 V CB -0.944 31.069 31.823 0.318 0.000 0.648 94 V HN 0.410 nan 8.190 nan 0.000 0.447 95 Y N 1.480 121.850 120.300 0.117 0.000 2.128 95 Y HA -0.265 4.339 4.550 0.089 0.000 0.284 95 Y C 2.724 178.700 175.900 0.127 0.000 1.154 95 Y CA 1.956 60.112 58.100 0.094 0.000 1.149 95 Y CB -0.489 37.995 38.460 0.040 0.000 0.976 95 Y HN 0.219 nan 8.280 nan 0.000 0.505 96 S N -0.428 115.301 115.700 0.048 0.000 2.356 96 S HA -0.204 4.320 4.470 0.090 0.000 0.223 96 S C 1.532 176.272 174.600 0.233 0.000 1.032 96 S CA 1.495 59.763 58.200 0.113 0.000 1.005 96 S CB -0.696 62.636 63.200 0.221 0.000 0.867 96 S HN 0.652 nan 8.310 nan 0.000 0.449 97 W N 2.188 123.501 121.300 0.022 0.000 2.402 97 W HA 0.071 4.784 4.660 0.087 0.000 0.286 97 W C 2.417 178.902 176.519 -0.058 0.000 1.221 97 W CA -0.111 57.257 57.345 0.039 0.000 1.257 97 W CB -1.111 28.476 29.460 0.211 0.000 1.120 97 W HN 0.415 nan 8.180 nan 0.000 0.551 98 Q N -0.140 119.746 119.800 0.143 0.000 2.079 98 Q HA -0.172 4.222 4.340 0.090 0.000 0.200 98 Q C 2.326 178.251 176.000 -0.125 0.000 0.974 98 Q CA 1.537 57.353 55.803 0.021 0.000 0.840 98 Q CB -0.390 28.363 28.738 0.025 0.000 0.898 98 Q HN 0.247 nan 8.270 nan 0.000 0.430 99 R N 0.554 120.878 120.500 -0.293 0.000 2.096 99 R HA -0.168 4.225 4.340 0.090 0.000 0.235 99 R C 2.211 178.263 176.300 -0.414 0.000 1.127 99 R CA 0.978 56.866 56.100 -0.354 0.000 0.968 99 R CB -0.213 29.820 30.300 -0.444 0.000 0.861 99 R HN 0.215 nan 8.270 nan 0.000 0.440 100 L N 0.585 121.425 121.223 -0.638 0.000 2.083 100 L HA -0.038 4.356 4.340 0.090 0.000 0.209 100 L C 2.167 178.880 176.870 -0.261 0.000 1.083 100 L CA 2.135 56.603 54.840 -0.621 0.000 0.752 100 L CB -0.554 41.162 42.059 -0.571 0.000 0.899 100 L HN 0.235 nan 8.230 nan 0.000 0.433 101 A N -1.329 121.395 122.820 -0.160 0.000 1.968 101 A HA -0.131 4.243 4.320 0.090 0.000 0.217 101 A C 1.031 178.573 177.584 -0.070 0.000 1.169 101 A CA 0.742 52.730 52.037 -0.081 0.000 0.638 101 A CB -0.774 18.215 19.000 -0.018 0.000 0.812 101 A HN 0.505 nan 8.150 nan 0.000 0.446 102 D N 0.043 120.394 120.400 -0.082 0.000 2.434 102 D HA 0.113 4.807 4.640 0.090 0.000 0.252 102 D C -1.555 174.716 176.300 -0.048 0.000 1.185 102 D CA -1.804 52.163 54.000 -0.055 0.000 0.886 102 D CB 1.014 41.778 40.800 -0.060 0.000 1.148 102 D HN 0.049 nan 8.370 nan 0.000 0.483 103 P HA -0.128 nan 4.420 nan 0.000 0.218 103 P C 0.889 178.178 177.300 -0.018 0.000 1.148 103 P CA 0.813 63.898 63.100 -0.024 0.000 0.822 103 P CB 0.247 31.939 31.700 -0.014 0.000 0.784 104 N N -1.095 117.597 118.700 -0.012 0.000 2.289 104 N HA -0.072 4.722 4.740 0.090 0.000 0.184 104 N C 1.401 176.912 175.510 0.001 0.000 1.016 104 N CA 1.304 54.353 53.050 -0.002 0.000 0.872 104 N CB -0.806 37.685 38.487 0.005 0.000 0.973 104 N HN 0.205 nan 8.380 nan 0.000 0.433 105 T N 0.678 115.225 114.554 -0.012 0.000 2.995 105 T HA 0.115 4.519 4.350 0.090 0.000 0.269 105 T C 1.049 175.748 174.700 -0.001 0.000 1.091 105 T CA 0.746 62.847 62.100 0.001 0.000 1.128 105 T CB -0.165 68.684 68.868 -0.032 0.000 0.891 105 T HN 0.384 nan 8.240 nan 0.000 0.492 106 A N 1.705 124.513 122.820 -0.021 0.000 2.687 106 A HA -0.154 4.220 4.320 0.090 0.000 0.299 106 A C 0.906 178.464 177.584 -0.044 0.000 1.497 106 A CA 0.665 52.681 52.037 -0.035 0.000 0.751 106 A CB -2.212 16.772 19.000 -0.028 0.000 1.048 106 A HN 0.489 nan 8.150 nan 0.000 0.464 107 S N 0.234 115.913 115.700 -0.036 0.000 2.548 107 S HA 0.494 5.018 4.470 0.090 0.000 0.277 107 S C -0.238 174.334 174.600 -0.048 0.000 1.315 107 S CA -0.750 57.442 58.200 -0.012 0.000 1.050 107 S CB 0.673 63.873 63.200 -0.000 0.000 0.918 107 S HN 0.412 nan 8.310 nan 0.000 0.497 108 P HA -0.036 nan 4.420 nan 0.000 0.226 108 P C -0.012 177.220 177.300 -0.112 0.000 1.153 108 P CA 1.001 64.003 63.100 -0.163 0.000 0.777 108 P CB -0.048 31.536 31.700 -0.193 0.000 0.794 109 Y N -0.821 119.467 120.300 -0.020 0.000 2.681 109 Y HA 0.458 5.063 4.550 0.091 0.000 0.267 109 Y C 2.192 178.036 175.900 -0.093 0.000 1.166 109 Y CA -0.340 57.746 58.100 -0.024 0.000 1.209 109 Y CB -0.463 37.998 38.460 0.002 0.000 1.161 109 Y HN -0.074 nan 8.280 nan 0.000 0.534 110 A N -0.712 122.111 122.820 0.004 0.000 1.940 110 A HA -0.193 4.181 4.320 0.090 0.000 0.219 110 A C 2.315 179.829 177.584 -0.118 0.000 1.176 110 A CA 2.223 54.222 52.037 -0.064 0.000 0.631 110 A CB -0.637 18.321 19.000 -0.070 0.000 0.814 110 A HN 0.324 nan 8.150 nan 0.000 0.446 111 S N -1.835 113.755 115.700 -0.183 0.000 2.547 111 S HA -0.091 4.433 4.470 0.090 0.000 0.235 111 S C 1.505 175.612 174.600 -0.823 0.000 0.980 111 S CA 0.745 58.713 58.200 -0.387 0.000 0.941 111 S CB -0.513 62.493 63.200 -0.323 0.000 0.763 111 S HN 0.642 nan 8.310 nan 0.000 0.532 112 Y N 2.155 122.059 120.300 -0.659 0.000 2.256 112 Y HA -0.068 4.535 4.550 0.088 0.000 0.288 112 Y C 1.680 177.338 175.900 -0.405 0.000 1.155 112 Y CA 1.041 58.789 58.100 -0.587 0.000 1.203 112 Y CB -0.299 38.023 38.460 -0.229 0.000 0.980 112 Y HN 0.225 nan 8.280 nan 0.000 0.530 113 L N -0.718 120.355 121.223 -0.250 0.000 2.291 113 L HA -0.192 4.202 4.340 0.090 0.000 0.214 113 L C 2.207 178.959 176.870 -0.197 0.000 1.120 113 L CA 0.977 55.700 54.840 -0.195 0.000 0.799 113 L CB -0.420 41.571 42.059 -0.113 0.000 0.925 113 L HN 0.247 nan 8.230 nan 0.000 0.446 114 Q N -1.035 118.611 119.800 -0.256 0.000 2.137 114 Q HA -0.150 4.244 4.340 0.090 0.000 0.198 114 Q C 2.121 177.921 176.000 -0.334 0.000 0.960 114 Q CA 1.181 56.848 55.803 -0.227 0.000 0.847 114 Q CB -0.047 28.623 28.738 -0.113 0.000 0.915 114 Q HN 0.425 nan 8.270 nan 0.000 0.448 115 Y N -0.153 119.962 120.300 -0.309 0.000 2.224 115 Y HA -0.081 4.522 4.550 0.089 0.000 0.289 115 Y C 2.374 178.079 175.900 -0.326 0.000 1.146 115 Y CA 1.144 59.073 58.100 -0.285 0.000 1.182 115 Y CB -1.107 37.252 38.460 -0.169 0.000 0.983 115 Y HN 0.136 nan 8.280 nan 0.000 0.524 116 G N -2.153 106.548 108.800 -0.166 0.000 2.880 116 G HA2 -0.075 3.939 3.960 0.090 0.000 0.209 116 G HA3 -0.075 3.939 3.960 0.090 0.000 0.209 116 G C 0.025 174.954 174.900 0.049 0.000 1.157 116 G CA 0.330 45.465 45.100 0.059 0.000 0.779 116 G HN 0.615 nan 8.290 nan 0.000 0.539 117 H N -1.195 117.892 119.070 0.029 0.000 2.826 117 H HA -0.128 4.481 4.556 0.089 0.000 0.306 117 H C 0.063 175.379 175.328 -0.020 0.000 1.235 117 H CA 0.530 56.584 56.048 0.009 0.000 1.150 117 H CB -1.915 27.848 29.762 0.001 0.000 1.409 117 H HN 0.286 nan 8.280 nan 0.000 0.420 118 I N 0.788 121.380 120.570 0.035 0.000 2.648 118 I HA 0.133 4.357 4.170 0.090 0.000 0.284 118 I C 1.411 177.567 176.117 0.064 0.000 1.153 118 I CA 0.766 62.100 61.300 0.058 0.000 1.426 118 I CB 0.597 38.682 38.000 0.141 0.000 1.381 118 I HN 0.409 nan 8.210 nan 0.000 0.571 119 A N 5.544 128.398 122.820 0.056 0.000 2.531 119 A HA 0.142 4.516 4.320 0.090 0.000 0.236 119 A C 1.080 178.696 177.584 0.054 0.000 1.062 119 A CA 0.044 52.112 52.037 0.052 0.000 0.760 119 A CB -0.258 18.764 19.000 0.037 0.000 0.995 119 A HN 0.914 nan 8.150 nan 0.000 0.501 120 N N -0.546 118.182 118.700 0.047 0.000 2.863 120 N HA -0.225 4.569 4.740 0.090 0.000 0.245 120 N C 0.590 176.122 175.510 0.038 0.000 1.001 120 N CA 1.208 54.283 53.050 0.041 0.000 0.901 120 N CB -1.531 36.980 38.487 0.040 0.000 1.124 120 N HN 0.767 nan 8.380 nan 0.000 0.582 121 I N 1.904 122.497 120.570 0.038 0.000 2.163 121 I HA -0.215 4.009 4.170 0.090 0.000 0.243 121 I C 1.708 177.832 176.117 0.013 0.000 1.085 121 I CA 1.925 63.237 61.300 0.020 0.000 1.347 121 I CB -0.176 37.824 38.000 0.000 0.000 1.044 121 I HN 0.078 nan 8.210 nan 0.000 0.408 122 D N 0.599 121.012 120.400 0.022 0.000 2.104 122 D HA -0.199 4.495 4.640 0.090 0.000 0.194 122 D C 1.876 178.187 176.300 0.018 0.000 0.994 122 D CA 1.591 55.604 54.000 0.022 0.000 0.830 122 D CB -0.503 40.318 40.800 0.035 0.000 0.959 122 D HN 0.389 nan 8.370 nan 0.000 0.452 123 D N 0.051 120.464 120.400 0.021 0.000 2.144 123 D HA -0.070 4.624 4.640 0.090 0.000 0.199 123 D C 2.277 178.585 176.300 0.014 0.000 0.984 123 D CA 0.331 54.342 54.000 0.018 0.000 0.834 123 D CB -0.183 40.629 40.800 0.021 0.000 0.955 123 D HN 0.277 nan 8.370 nan 0.000 0.465 124 I N 0.415 120.994 120.570 0.014 0.000 2.202 124 I HA -0.201 4.023 4.170 0.090 0.000 0.242 124 I C 2.346 178.464 176.117 0.001 0.000 1.091 124 I CA 0.650 61.956 61.300 0.010 0.000 1.368 124 I CB -0.065 37.943 38.000 0.013 0.000 1.058 124 I HN -0.059 nan 8.210 nan 0.000 0.410 125 I N 0.806 121.374 120.570 -0.004 0.000 2.286 125 I HA -0.271 3.953 4.170 0.090 0.000 0.248 125 I C 2.529 178.644 176.117 -0.004 0.000 1.115 125 I CA 1.275 62.568 61.300 -0.011 0.000 1.392 125 I CB -0.345 37.645 38.000 -0.017 0.000 1.065 125 I HN 0.181 nan 8.210 nan 0.000 0.418 126 A N 0.135 122.957 122.820 0.003 0.000 2.206 126 A HA 0.186 4.560 4.320 0.090 0.000 0.211 126 A C 1.937 179.525 177.584 0.005 0.000 1.158 126 A CA 0.926 52.966 52.037 0.005 0.000 0.761 126 A CB -0.693 18.313 19.000 0.009 0.000 0.801 126 A HN 0.589 nan 8.150 nan 0.000 0.473 127 G N -0.773 108.030 108.800 0.004 0.000 2.159 127 G HA2 -0.315 3.699 3.960 0.090 0.000 0.256 127 G HA3 -0.315 3.699 3.960 0.090 0.000 0.256 127 G C 0.871 175.775 174.900 0.008 0.000 0.977 127 G CA 0.886 45.989 45.100 0.005 0.000 0.652 127 G HN 0.566 nan 8.290 nan 0.000 0.531 128 K N -0.381 120.025 120.400 0.010 0.000 2.243 128 K HA 0.171 4.545 4.320 0.090 0.000 0.201 128 K C 1.092 177.700 176.600 0.013 0.000 1.051 128 K CA 0.790 57.084 56.287 0.011 0.000 0.970 128 K CB 0.190 32.697 32.500 0.012 0.000 0.755 128 K HN 0.318 nan 8.250 nan 0.000 0.465 129 K N 0.903 121.312 120.400 0.015 0.000 2.426 129 K HA 0.318 4.692 4.320 0.090 0.000 0.251 129 K C -2.788 173.823 176.600 0.018 0.000 0.941 129 K CA -2.285 54.013 56.287 0.018 0.000 0.808 129 K CB 2.060 34.573 32.500 0.022 0.000 1.265 129 K HN -0.190 nan 8.250 nan 0.000 0.432 130 P HA 0.010 nan 4.420 nan 0.000 0.272 130 P C 0.044 177.360 177.300 0.026 0.000 1.230 130 P CA -0.019 63.094 63.100 0.022 0.000 0.788 130 P CB 0.761 32.477 31.700 0.025 0.000 0.949 131 A N 1.961 124.795 122.820 0.023 0.000 2.070 131 A HA -0.133 4.241 4.320 0.090 0.000 0.220 131 A C 1.838 179.451 177.584 0.048 0.000 1.159 131 A CA 2.074 54.127 52.037 0.026 0.000 0.656 131 A CB -1.832 17.171 19.000 0.005 0.000 0.800 131 A HN 0.680 nan 8.150 nan 0.000 0.453 132 T N -2.943 111.642 114.554 0.052 0.000 3.098 132 T HA -0.062 4.342 4.350 0.090 0.000 0.266 132 T C 0.840 175.577 174.700 0.062 0.000 1.145 132 T CA 1.398 63.537 62.100 0.066 0.000 1.092 132 T CB -0.335 68.570 68.868 0.061 0.000 0.908 132 T HN 0.365 nan 8.240 nan 0.000 0.526 133 D N 0.226 120.657 120.400 0.052 0.000 2.349 133 D HA 0.227 4.921 4.640 0.090 0.000 0.224 133 D C 0.384 176.718 176.300 0.057 0.000 1.029 133 D CA -0.195 53.833 54.000 0.048 0.000 0.879 133 D CB -0.199 40.623 40.800 0.037 0.000 0.906 133 D HN 0.290 nan 8.370 nan 0.000 0.528 134 L N 0.522 121.789 121.223 0.074 0.000 2.514 134 L HA 0.208 4.602 4.340 0.090 0.000 0.280 134 L C 1.262 178.187 176.870 0.092 0.000 1.223 134 L CA 0.254 55.152 54.840 0.095 0.000 0.864 134 L CB 0.687 42.828 42.059 0.137 0.000 1.118 134 L HN 0.036 nan 8.230 nan 0.000 0.494 135 G N 5.345 114.197 108.800 0.087 0.000 3.263 135 G HA2 0.405 4.419 3.960 0.090 0.000 0.246 135 G HA3 0.405 4.419 3.960 0.090 0.000 0.246 135 G C -0.454 174.465 174.900 0.032 0.000 0.982 135 G CA 0.413 45.546 45.100 0.055 0.000 1.897 135 G HN 0.747 nan 8.290 nan 0.000 0.624 136 V N -2.012 117.918 119.914 0.027 0.000 2.876 136 V HA 0.964 5.138 4.120 0.090 0.000 0.312 136 V C -0.689 175.369 176.094 -0.061 0.000 1.085 136 V CA -1.441 60.799 62.300 -0.099 0.000 0.945 136 V CB 2.042 33.882 31.823 0.028 0.000 1.017 136 V HN 0.532 nan 8.190 nan 0.000 0.428 137 K N 2.633 122.928 120.400 -0.175 0.000 2.551 137 K HA 0.890 5.264 4.320 0.090 0.000 0.269 137 K C -1.110 175.486 176.600 -0.006 0.000 0.949 137 K CA -0.492 55.784 56.287 -0.019 0.000 0.849 137 K CB 2.394 34.890 32.500 -0.007 0.000 1.411 137 K HN 1.384 nan 8.250 nan 0.000 0.432 138 A N 3.157 126.026 122.820 0.082 0.000 2.253 138 A HA 0.388 4.762 4.320 0.090 0.000 0.316 138 A C 0.625 178.218 177.584 0.014 0.000 1.327 138 A CA -0.949 51.097 52.037 0.015 0.000 0.917 138 A CB -0.146 18.707 19.000 -0.246 0.000 1.162 138 A HN 0.783 nan 8.150 nan 0.000 0.535 139 L N 0.988 122.213 121.223 0.004 0.000 2.240 139 L HA 0.094 4.488 4.340 0.090 0.000 0.211 139 L C 0.495 177.390 176.870 0.041 0.000 1.106 139 L CA 0.998 55.851 54.840 0.023 0.000 0.793 139 L CB -0.430 41.638 42.059 0.015 0.000 0.927 139 L HN 0.929 nan 8.230 nan 0.000 0.446 140 D N -4.776 115.633 120.400 0.015 0.000 2.713 140 D HA 0.054 4.748 4.640 0.090 0.000 0.306 140 D C -0.067 176.173 176.300 -0.099 0.000 1.299 140 D CA -0.630 53.383 54.000 0.022 0.000 0.823 140 D CB 0.230 41.062 40.800 0.054 0.000 1.353 140 D HN -0.339 nan 8.370 nan 0.000 0.447 141 D N -1.385 118.940 120.400 -0.126 0.000 2.221 141 D HA -0.106 4.588 4.640 0.090 0.000 0.204 141 D C 0.525 176.532 176.300 -0.489 0.000 0.982 141 D CA 1.258 55.058 54.000 -0.333 0.000 0.857 141 D CB -0.066 40.464 40.800 -0.449 0.000 0.934 141 D HN 0.398 nan 8.370 nan 0.000 0.475 142 H N -1.157 117.941 119.070 0.047 0.000 2.486 142 H HA 0.307 4.917 4.556 0.090 0.000 0.284 142 H C -0.194 175.177 175.328 0.072 0.000 1.103 142 H CA 0.109 56.192 56.048 0.059 0.000 1.089 142 H CB 0.384 30.188 29.762 0.070 0.000 1.603 142 H HN -0.124 nan 8.280 nan 0.000 0.557 143 T N 1.286 115.905 114.554 0.107 0.000 2.949 143 T HA 0.215 4.619 4.350 0.090 0.000 0.300 143 T C -1.162 173.595 174.700 0.096 0.000 0.988 143 T CA -0.528 61.623 62.100 0.086 0.000 0.993 143 T CB 1.327 70.240 68.868 0.076 0.000 0.984 143 T HN 0.049 nan 8.240 nan 0.000 0.442 144 F N 2.953 122.867 119.950 -0.060 0.000 2.444 144 F HA 0.582 5.162 4.527 0.089 0.000 0.342 144 F C 0.018 175.848 175.800 0.050 0.000 1.121 144 F CA -1.131 56.832 58.000 -0.062 0.000 0.997 144 F CB 1.101 39.986 39.000 -0.192 0.000 1.130 144 F HN 0.521 nan 8.300 nan 0.000 0.454 145 E N 5.693 125.613 120.200 -0.466 0.000 2.176 145 E HA 0.557 4.961 4.350 0.090 0.000 0.267 145 E C -1.829 174.494 176.600 -0.461 0.000 0.893 145 E CA -0.697 55.509 56.400 -0.323 0.000 0.761 145 E CB 1.802 31.398 29.700 -0.174 0.000 1.133 145 E HN 0.503 nan 8.360 nan 0.000 0.409 146 V N 3.589 123.384 119.914 -0.197 0.000 2.459 146 V HA 0.368 4.542 4.120 0.090 0.000 0.295 146 V C -0.192 175.908 176.094 0.009 0.000 1.029 146 V CA -0.622 61.619 62.300 -0.098 0.000 0.874 146 V CB 1.928 33.852 31.823 0.168 0.000 0.985 146 V HN 0.712 nan 8.190 nan 0.000 0.438 147 T N 6.464 121.008 114.554 -0.016 0.000 2.770 147 T HA 0.640 5.044 4.350 0.090 0.000 0.283 147 T C -0.315 174.382 174.700 -0.006 0.000 0.988 147 T CA -0.281 61.817 62.100 -0.003 0.000 0.957 147 T CB 0.758 69.619 68.868 -0.012 0.000 0.930 147 T HN 0.348 nan 8.240 nan 0.000 0.443 148 L N 2.083 123.301 121.223 -0.009 0.000 2.352 148 L HA 0.441 4.835 4.340 0.090 0.000 0.269 148 L C 1.631 178.515 176.870 0.023 0.000 1.034 148 L CA -0.834 53.997 54.840 -0.014 0.000 0.806 148 L CB 1.423 43.450 42.059 -0.053 0.000 1.244 148 L HN 0.727 nan 8.230 nan 0.000 0.447 149 S N -0.678 115.052 115.700 0.049 0.000 2.562 149 S HA 0.053 4.577 4.470 0.090 0.000 0.221 149 S C 0.204 174.813 174.600 0.015 0.000 0.975 149 S CA -0.099 58.126 58.200 0.041 0.000 0.918 149 S CB -0.354 62.886 63.200 0.066 0.000 0.772 149 S HN 0.777 nan 8.310 nan 0.000 0.531 150 E N -0.458 119.743 120.200 0.001 0.000 2.423 150 E HA 0.453 4.857 4.350 0.090 0.000 0.280 150 E C -3.564 173.041 176.600 0.008 0.000 1.030 150 E CA -2.807 53.576 56.400 -0.028 0.000 0.812 150 E CB 0.311 29.945 29.700 -0.110 0.000 1.313 150 E HN -0.055 nan 8.360 nan 0.000 0.456 151 P HA 0.107 nan 4.420 nan 0.000 0.271 151 P C -0.721 176.622 177.300 0.071 0.000 1.226 151 P CA -0.268 62.927 63.100 0.157 0.000 0.765 151 P CB 0.595 32.429 31.700 0.223 0.000 0.835 152 V N 6.994 126.991 119.914 0.138 0.000 2.380 152 V HA 0.167 4.341 4.120 0.090 0.000 0.268 152 V C -1.658 174.398 176.094 -0.063 0.000 1.008 152 V CA -1.301 60.909 62.300 -0.149 0.000 0.823 152 V CB 1.564 33.266 31.823 -0.201 0.000 1.053 152 V HN 0.411 nan 8.190 nan 0.000 0.446 153 P HA -0.144 nan 4.420 nan 0.000 0.218 153 P C 0.966 178.332 177.300 0.110 0.000 1.148 153 P CA 1.368 64.243 63.100 -0.375 0.000 0.822 153 P CB -0.021 31.258 31.700 -0.702 0.000 0.784 154 Y N -4.586 115.757 120.300 0.072 0.000 2.493 154 Y HA 0.340 4.943 4.550 0.089 0.000 0.275 154 Y C 1.747 177.472 175.900 -0.292 0.000 1.183 154 Y CA -1.130 56.922 58.100 -0.079 0.000 1.258 154 Y CB -1.492 36.928 38.460 -0.065 0.000 1.108 154 Y HN -0.209 nan 8.280 nan 0.000 0.521 155 F N 2.532 122.170 119.950 -0.519 0.000 2.085 155 F HA -0.338 4.245 4.527 0.093 0.000 0.299 155 F C 2.398 177.822 175.800 -0.626 0.000 1.096 155 F CA 1.996 59.593 58.000 -0.673 0.000 1.227 155 F CB -0.874 37.545 39.000 -0.969 0.000 0.983 155 F HN 0.324 nan 8.300 nan 0.000 0.482 156 Y N -0.138 119.714 120.300 -0.746 0.000 2.315 156 Y HA -0.097 4.503 4.550 0.085 0.000 0.288 156 Y C 2.035 177.722 175.900 -0.355 0.000 1.154 156 Y CA 1.361 59.124 58.100 -0.561 0.000 1.229 156 Y CB -1.444 36.904 38.460 -0.186 0.000 0.980 156 Y HN 0.047 nan 8.280 nan 0.000 0.540 157 K N 0.164 119.977 120.400 -0.979 0.000 2.209 157 K HA -0.092 4.282 4.320 0.090 0.000 0.204 157 K C 1.652 178.076 176.600 -0.292 0.000 1.048 157 K CA 1.330 57.296 56.287 -0.534 0.000 0.940 157 K CB -0.237 32.024 32.500 -0.400 0.000 0.729 157 K HN 0.290 nan 8.250 nan 0.000 0.451 158 L N 0.725 121.630 121.223 -0.529 0.000 2.275 158 L HA -0.100 4.294 4.340 0.090 0.000 0.215 158 L C 1.688 178.501 176.870 -0.096 0.000 1.119 158 L CA 1.241 55.843 54.840 -0.397 0.000 0.790 158 L CB -0.286 41.285 42.059 -0.813 0.000 0.919 158 L HN 0.134 nan 8.230 nan 0.000 0.443 159 L N -1.702 119.369 121.223 -0.253 0.000 2.549 159 L HA -0.103 4.291 4.340 0.090 0.000 0.229 159 L C 1.817 178.694 176.870 0.012 0.000 1.158 159 L CA 0.061 54.816 54.840 -0.141 0.000 0.842 159 L CB -0.535 41.343 42.059 -0.302 0.000 0.952 159 L HN 0.073 nan 8.230 nan 0.000 0.452 160 V N -1.973 117.984 119.914 0.070 0.000 3.541 160 V HA -0.057 4.117 4.120 0.090 0.000 0.267 160 V C 1.281 177.441 176.094 0.109 0.000 1.213 160 V CA 0.182 62.560 62.300 0.130 0.000 1.149 160 V CB -0.881 31.044 31.823 0.170 0.000 0.822 160 V HN 0.404 nan 8.190 nan 0.000 0.462 161 H N 1.615 120.662 119.070 -0.040 0.000 2.732 161 H HA 0.082 4.691 4.556 0.089 0.000 0.351 161 H C -1.599 173.578 175.328 -0.250 0.000 1.090 161 H CA -1.418 54.494 56.048 -0.226 0.000 1.431 161 H CB 2.046 31.506 29.762 -0.504 0.000 1.447 161 H HN 0.039 nan 8.280 nan 0.000 0.582 162 P HA -0.181 nan 4.420 nan 0.000 0.218 162 P C 1.568 178.673 177.300 -0.325 0.000 1.148 162 P CA 1.846 64.676 63.100 -0.450 0.000 0.822 162 P CB 0.074 31.483 31.700 -0.484 0.000 0.784 163 S N -0.696 114.771 115.700 -0.387 0.000 2.419 163 S HA -0.109 4.415 4.470 0.090 0.000 0.233 163 S C 1.533 176.098 174.600 -0.059 0.000 1.016 163 S CA 1.455 59.566 58.200 -0.149 0.000 0.974 163 S CB -1.628 61.426 63.200 -0.243 0.000 0.786 163 S HN 0.158 nan 8.310 nan 0.000 0.492 164 V N -1.125 118.734 119.914 -0.091 0.000 3.249 164 V HA 0.439 4.613 4.120 0.090 0.000 0.338 164 V C 0.352 176.674 176.094 0.380 0.000 1.363 164 V CA -0.656 61.626 62.300 -0.031 0.000 1.205 164 V CB -0.689 30.950 31.823 -0.307 0.000 1.164 164 V HN 0.267 nan 8.190 nan 0.000 0.458 165 S N 3.284 119.103 115.700 0.198 0.000 2.601 165 S HA 0.501 5.025 4.470 0.090 0.000 0.271 165 S C -2.241 172.399 174.600 0.067 0.000 1.305 165 S CA -0.591 57.723 58.200 0.190 0.000 1.022 165 S CB 1.254 64.518 63.200 0.105 0.000 0.940 165 S HN 0.496 nan 8.310 nan 0.000 0.525 166 P HA 0.328 nan 4.420 nan 0.000 0.281 166 P C -1.004 176.356 177.300 0.101 0.000 1.249 166 P CA -0.457 62.521 63.100 -0.203 0.000 0.810 166 P CB 0.765 32.081 31.700 -0.641 0.000 1.008 167 V N -1.703 118.248 119.914 0.062 0.000 2.769 167 V HA 0.629 4.803 4.120 0.090 0.000 0.312 167 V C -2.675 173.311 176.094 -0.180 0.000 1.061 167 V CA -3.062 59.160 62.300 -0.131 0.000 0.931 167 V CB 1.711 33.255 31.823 -0.466 0.000 1.010 167 V HN 0.352 nan 8.190 nan 0.000 0.433 168 P HA 0.257 nan 4.420 nan 0.000 0.280 168 P C 0.387 177.334 177.300 -0.589 0.000 1.386 168 P CA -0.245 62.376 63.100 -0.798 0.000 0.899 168 P CB 1.349 32.498 31.700 -0.918 0.000 1.098 169 K N 3.444 123.507 120.400 -0.563 0.000 2.059 169 K HA -0.238 4.136 4.320 0.090 0.000 0.212 169 K C 1.922 178.229 176.600 -0.489 0.000 1.050 169 K CA 2.557 58.389 56.287 -0.760 0.000 0.927 169 K CB -0.359 31.468 32.500 -1.121 0.000 0.714 169 K HN 0.447 nan 8.250 nan 0.000 0.447 170 S N 0.227 115.688 115.700 -0.399 0.000 2.365 170 S HA -0.208 4.316 4.470 0.090 0.000 0.225 170 S C 2.183 176.672 174.600 -0.184 0.000 1.039 170 S CA 1.393 59.433 58.200 -0.266 0.000 1.033 170 S CB -0.603 62.466 63.200 -0.219 0.000 0.887 170 S HN 0.453 nan 8.310 nan 0.000 0.447 171 A N 1.275 124.021 122.820 -0.124 0.000 1.897 171 A HA 0.171 4.545 4.320 0.090 0.000 0.215 171 A C 2.460 180.119 177.584 0.126 0.000 1.181 171 A CA 1.352 53.499 52.037 0.183 0.000 0.620 171 A CB -1.064 18.115 19.000 0.299 0.000 0.821 171 A HN 0.469 nan 8.150 nan 0.000 0.443 172 V N 0.682 120.430 119.914 -0.276 0.000 2.255 172 V HA -0.258 3.916 4.120 0.090 0.000 0.247 172 V C 2.577 178.619 176.094 -0.087 0.000 1.051 172 V CA 2.249 64.343 62.300 -0.342 0.000 1.018 172 V CB -0.790 30.741 31.823 -0.486 0.000 0.641 172 V HN 0.550 nan 8.190 nan 0.000 0.445 173 E N 0.229 120.343 120.200 -0.143 0.000 2.077 173 E HA -0.266 4.138 4.350 0.090 0.000 0.193 173 E C 2.185 178.697 176.600 -0.147 0.000 0.989 173 E CA 1.575 57.905 56.400 -0.117 0.000 0.800 173 E CB -0.258 29.349 29.700 -0.156 0.000 0.746 173 E HN 0.627 nan 8.360 nan 0.000 0.452 174 K N -0.056 120.189 120.400 -0.259 0.000 2.062 174 K HA -0.070 4.304 4.320 0.090 0.000 0.205 174 K C 1.446 177.718 176.600 -0.547 0.000 1.051 174 K CA 1.038 57.023 56.287 -0.504 0.000 0.941 174 K CB -0.004 31.975 32.500 -0.868 0.000 0.719 174 K HN 0.001 nan 8.250 nan 0.000 0.440 175 F N 0.211 120.205 119.950 0.074 0.000 2.678 175 F HA 0.336 4.917 4.527 0.090 0.000 0.305 175 F C 1.399 177.288 175.800 0.148 0.000 1.090 175 F CA 0.109 58.179 58.000 0.116 0.000 1.272 175 F CB 0.280 39.378 39.000 0.164 0.000 1.060 175 F HN 0.270 nan 8.300 nan 0.000 0.576 176 G N 1.281 110.241 108.800 0.268 0.000 2.634 176 G HA2 -0.417 3.597 3.960 0.090 0.000 0.309 176 G HA3 -0.417 3.597 3.960 0.090 0.000 0.309 176 G C 0.899 176.025 174.900 0.377 0.000 1.265 176 G CA 0.853 46.101 45.100 0.247 0.000 0.998 176 G HN 0.239 nan 8.290 nan 0.000 0.551 177 D N 1.066 121.621 120.400 0.258 0.000 2.228 177 D HA -0.056 4.638 4.640 0.090 0.000 0.203 177 D C 2.174 178.563 176.300 0.150 0.000 0.988 177 D CA 1.523 55.645 54.000 0.203 0.000 0.864 177 D CB -0.066 40.800 40.800 0.110 0.000 0.928 177 D HN 0.399 nan 8.370 nan 0.000 0.469 178 K N 0.737 121.249 120.400 0.187 0.000 2.417 178 K HA 0.012 4.386 4.320 0.090 0.000 0.196 178 K C 1.763 178.433 176.600 0.116 0.000 1.023 178 K CA -0.217 56.132 56.287 0.103 0.000 1.122 178 K CB -0.527 32.039 32.500 0.109 0.000 0.850 178 K HN 0.508 nan 8.250 nan 0.000 0.521 179 W N 2.169 123.552 121.300 0.140 0.000 2.364 179 W HA -0.184 4.529 4.660 0.089 0.000 0.281 179 W C 0.757 177.318 176.519 0.070 0.000 1.219 179 W CA 1.569 58.990 57.345 0.127 0.000 1.220 179 W CB -1.190 28.389 29.460 0.197 0.000 1.127 179 W HN 0.068 nan 8.180 nan 0.000 0.556 180 T N -0.865 113.355 114.554 -0.557 0.000 3.148 180 T HA -0.001 4.403 4.350 0.090 0.000 0.253 180 T C 0.922 175.577 174.700 -0.074 0.000 1.134 180 T CA 0.111 61.900 62.100 -0.517 0.000 1.051 180 T CB -0.182 68.322 68.868 -0.607 0.000 0.959 180 T HN -0.053 nan 8.240 nan 0.000 0.525 181 Q N 1.858 121.623 119.800 -0.058 0.000 2.392 181 Q HA 0.183 4.577 4.340 0.090 0.000 0.262 181 Q C -1.600 174.398 176.000 -0.003 0.000 1.003 181 Q CA -2.021 53.779 55.803 -0.006 0.000 0.888 181 Q CB 1.063 29.744 28.738 -0.095 0.000 1.260 181 Q HN 0.134 nan 8.270 nan 0.000 0.435 182 P HA -0.199 nan 4.420 nan 0.000 0.216 182 P C 0.562 177.854 177.300 -0.015 0.000 1.154 182 P CA 2.155 65.275 63.100 0.033 0.000 0.865 182 P CB 0.183 31.918 31.700 0.058 0.000 0.789 183 A N -1.350 121.436 122.820 -0.057 0.000 2.167 183 A HA -0.083 4.291 4.320 0.090 0.000 0.214 183 A C 1.808 179.285 177.584 -0.177 0.000 1.151 183 A CA 1.231 53.216 52.037 -0.087 0.000 0.735 183 A CB -0.709 18.239 19.000 -0.087 0.000 0.802 183 A HN 0.160 nan 8.150 nan 0.000 0.467 184 N N -1.081 117.460 118.700 -0.264 0.000 2.397 184 N HA 0.177 4.971 4.740 0.090 0.000 0.190 184 N C 0.443 175.907 175.510 -0.077 0.000 1.099 184 N CA -0.183 52.592 53.050 -0.459 0.000 0.876 184 N CB 0.258 38.147 38.487 -0.997 0.000 1.143 184 N HN 0.493 nan 8.380 nan 0.000 0.468 185 I N 1.946 122.531 120.570 0.026 0.000 2.813 185 I HA -0.015 4.209 4.170 0.090 0.000 0.287 185 I C -0.678 175.566 176.117 0.212 0.000 1.196 185 I CA 0.096 61.517 61.300 0.201 0.000 1.421 185 I CB 0.667 38.727 38.000 0.101 0.000 1.365 185 I HN -0.299 nan 8.210 nan 0.000 0.591 186 V N 5.665 125.779 119.914 0.334 0.000 2.577 186 V HA 0.454 4.628 4.120 0.090 0.000 0.303 186 V C -0.160 176.210 176.094 0.461 0.000 1.042 186 V CA -0.504 61.959 62.300 0.271 0.000 0.872 186 V CB 1.829 33.710 31.823 0.097 0.000 0.998 186 V HN 0.871 nan 8.190 nan 0.000 0.423 187 T N -0.035 114.749 114.554 0.383 0.000 2.916 187 T HA 0.485 4.889 4.350 0.090 0.000 0.292 187 T C 0.153 175.034 174.700 0.301 0.000 1.055 187 T CA -0.639 61.606 62.100 0.241 0.000 1.009 187 T CB 2.137 70.842 68.868 -0.273 0.000 1.118 187 T HN 0.645 nan 8.240 nan 0.000 0.497 188 N N -0.330 118.395 118.700 0.042 0.000 2.170 188 N HA 0.219 5.013 4.740 0.090 0.000 0.222 188 N C 0.626 176.125 175.510 -0.018 0.000 1.218 188 N CA -0.332 52.647 53.050 -0.117 0.000 0.889 188 N CB 0.396 38.477 38.487 -0.677 0.000 1.083 188 N HN 0.814 nan 8.380 nan 0.000 0.520 189 G N 0.061 108.780 108.800 -0.134 0.000 2.510 189 G HA2 0.509 4.523 3.960 0.090 0.000 0.280 189 G HA3 0.509 4.523 3.960 0.090 0.000 0.280 189 G C 0.801 175.316 174.900 -0.642 0.000 1.386 189 G CA 0.001 44.929 45.100 -0.286 0.000 1.047 189 G HN 0.209 nan 8.290 nan 0.000 0.527 190 A N -1.785 120.461 122.820 -0.957 0.000 2.121 190 A HA 0.297 4.671 4.320 0.090 0.000 0.218 190 A C 0.353 177.409 177.584 -0.879 0.000 1.154 190 A CA 0.871 52.255 52.037 -1.088 0.000 0.679 190 A CB -0.343 18.123 19.000 -0.891 0.000 0.795 190 A HN 0.451 nan 8.150 nan 0.000 0.458 191 Y N -1.239 118.916 120.300 -0.241 0.000 2.630 191 Y HA 0.580 5.182 4.550 0.086 0.000 0.337 191 Y C 0.175 175.993 175.900 -0.138 0.000 1.051 191 Y CA -0.985 57.031 58.100 -0.140 0.000 1.121 191 Y CB 1.544 39.940 38.460 -0.107 0.000 1.299 191 Y HN -0.100 nan 8.280 nan 0.000 0.498 192 K N 1.168 121.606 120.400 0.063 0.000 2.385 192 K HA 0.468 4.842 4.320 0.090 0.000 0.248 192 K C -1.743 174.866 176.600 0.016 0.000 0.955 192 K CA -1.220 55.074 56.287 0.012 0.000 0.816 192 K CB 2.671 35.189 32.500 0.029 0.000 1.250 192 K HN 0.402 nan 8.250 nan 0.000 0.434 193 L N 2.930 124.142 121.223 -0.019 0.000 2.361 193 L HA 0.124 4.518 4.340 0.090 0.000 0.278 193 L C 1.047 177.929 176.870 0.020 0.000 1.113 193 L CA 0.747 55.575 54.840 -0.021 0.000 0.849 193 L CB 0.519 42.552 42.059 -0.043 0.000 1.155 193 L HN 0.699 nan 8.230 nan 0.000 0.452 194 K N 3.765 124.183 120.400 0.029 0.000 2.121 194 K HA 0.202 4.575 4.320 0.090 0.000 0.203 194 K C -0.052 176.579 176.600 0.052 0.000 1.041 194 K CA 0.431 56.742 56.287 0.040 0.000 0.969 194 K CB 0.356 32.880 32.500 0.040 0.000 0.799 194 K HN 0.779 nan 8.250 nan 0.000 0.456 195 N N -0.945 117.794 118.700 0.066 0.000 2.329 195 N HA 0.122 4.916 4.740 0.090 0.000 0.282 195 N C -2.091 173.532 175.510 0.189 0.000 1.198 195 N CA -0.554 52.559 53.050 0.104 0.000 0.790 195 N CB 1.704 40.240 38.487 0.081 0.000 1.579 195 N HN 0.070 nan 8.380 nan 0.000 0.475 196 W N 2.439 123.724 121.300 -0.024 0.000 2.740 196 W HA 0.421 5.137 4.660 0.093 0.000 0.316 196 W C -2.085 174.419 176.519 -0.026 0.000 1.020 196 W CA -0.610 56.718 57.345 -0.028 0.000 1.278 196 W CB 0.369 29.801 29.460 -0.046 0.000 1.224 196 W HN 0.098 nan 8.180 nan 0.000 0.393 197 V N 6.775 126.877 119.914 0.313 0.000 2.334 197 V HA 0.255 4.429 4.120 0.090 0.000 0.281 197 V C 0.332 176.497 176.094 0.119 0.000 1.016 197 V CA -1.029 61.330 62.300 0.099 0.000 0.832 197 V CB 1.092 32.958 31.823 0.071 0.000 0.999 197 V HN 0.191 nan 8.190 nan 0.000 0.439 198 V N 5.589 125.464 119.914 -0.064 0.000 2.617 198 V HA 0.033 4.207 4.120 0.090 0.000 0.304 198 V C 1.250 177.368 176.094 0.040 0.000 1.040 198 V CA 0.834 63.127 62.300 -0.012 0.000 1.149 198 V CB -0.422 31.312 31.823 -0.147 0.000 0.914 198 V HN 1.150 nan 8.190 nan 0.000 0.487 199 N N 1.761 120.513 118.700 0.088 0.000 2.800 199 N HA -0.228 4.566 4.740 0.090 0.000 0.250 199 N C 1.069 176.610 175.510 0.052 0.000 1.078 199 N CA 1.098 54.184 53.050 0.060 0.000 0.804 199 N CB -0.423 38.084 38.487 0.033 0.000 1.135 199 N HN 0.938 nan 8.380 nan 0.000 0.565 200 E N 0.478 120.722 120.200 0.074 0.000 3.441 200 E HA 0.146 4.550 4.350 0.090 0.000 0.195 200 E C -0.039 176.601 176.600 0.068 0.000 1.172 200 E CA 0.081 56.515 56.400 0.057 0.000 1.457 200 E CB 0.867 30.594 29.700 0.045 0.000 1.388 200 E HN 0.363 nan 8.360 nan 0.000 0.551 201 R N -0.071 120.493 120.500 0.107 0.000 2.728 201 R HA 0.452 4.846 4.340 0.090 0.000 0.274 201 R C -1.705 174.676 176.300 0.136 0.000 1.032 201 R CA -0.728 55.428 56.100 0.094 0.000 0.866 201 R CB 0.493 30.826 30.300 0.056 0.000 1.263 201 R HN 0.032 nan 8.270 nan 0.000 0.475 202 I N 1.870 122.481 120.570 0.068 0.000 2.418 202 I HA 0.392 4.616 4.170 0.090 0.000 0.287 202 I C -0.851 175.281 176.117 0.026 0.000 1.008 202 I CA -1.196 60.100 61.300 -0.007 0.000 1.104 202 I CB 2.347 40.232 38.000 -0.192 0.000 1.264 202 I HN 0.317 nan 8.210 nan 0.000 0.438 203 V N 7.361 127.287 119.914 0.020 0.000 2.409 203 V HA 0.493 4.667 4.120 0.090 0.000 0.291 203 V C -0.090 176.010 176.094 0.009 0.000 1.020 203 V CA -0.534 61.774 62.300 0.012 0.000 0.848 203 V CB 1.738 33.573 31.823 0.020 0.000 0.990 203 V HN 0.469 nan 8.190 nan 0.000 0.430 204 L N 4.874 126.097 121.223 0.001 0.000 2.334 204 L HA 0.763 5.157 4.340 0.090 0.000 0.273 204 L C -0.048 176.883 176.870 0.101 0.000 1.013 204 L CA -0.580 54.277 54.840 0.029 0.000 0.816 204 L CB 2.054 44.100 42.059 -0.022 0.000 1.278 204 L HN 0.797 nan 8.230 nan 0.000 0.431 205 E N 1.632 121.941 120.200 0.183 0.000 2.312 205 E HA 0.421 4.825 4.350 0.090 0.000 0.267 205 E C -0.930 175.811 176.600 0.235 0.000 0.894 205 E CA -1.148 55.375 56.400 0.205 0.000 0.773 205 E CB 2.119 31.877 29.700 0.097 0.000 1.241 205 E HN 0.540 nan 8.360 nan 0.000 0.432 206 R N 1.874 122.446 120.500 0.120 0.000 2.640 206 R HA -0.030 4.364 4.340 0.090 0.000 0.270 206 R C -0.707 175.513 176.300 -0.134 0.000 1.024 206 R CA -0.076 55.897 56.100 -0.212 0.000 1.085 206 R CB 0.281 30.476 30.300 -0.175 0.000 0.963 206 R HN 0.581 nan 8.270 nan 0.000 0.426 207 N N 5.236 123.803 118.700 -0.223 0.000 2.527 207 N HA 0.192 4.986 4.740 0.090 0.000 0.236 207 N C -1.984 173.505 175.510 -0.035 0.000 0.999 207 N CA -2.578 50.422 53.050 -0.083 0.000 0.935 207 N CB 1.503 39.941 38.487 -0.082 0.000 1.132 207 N HN 0.435 nan 8.380 nan 0.000 0.511 208 P HA -0.101 nan 4.420 nan 0.000 0.226 208 P C 0.456 177.781 177.300 0.041 0.000 1.153 208 P CA 1.003 64.110 63.100 0.012 0.000 0.777 208 P CB 0.502 32.211 31.700 0.016 0.000 0.794 209 Q N -1.616 118.227 119.800 0.072 0.000 2.424 209 Q HA -0.018 4.376 4.340 0.090 0.000 0.204 209 Q C 0.504 176.578 176.000 0.122 0.000 0.933 209 Q CA -0.130 55.731 55.803 0.098 0.000 0.929 209 Q CB -0.707 28.107 28.738 0.128 0.000 1.037 209 Q HN 0.344 nan 8.270 nan 0.000 0.511 210 Y N 2.500 122.775 120.300 -0.042 0.000 2.717 210 Y HA -0.172 4.429 4.550 0.085 0.000 0.330 210 Y C 1.353 177.210 175.900 -0.072 0.000 1.217 210 Y CA -0.577 57.470 58.100 -0.088 0.000 1.506 210 Y CB 0.292 38.622 38.460 -0.217 0.000 1.268 210 Y HN 0.244 nan 8.280 nan 0.000 0.561 211 W N 4.244 125.205 121.300 -0.565 0.000 2.325 211 W HA -0.234 4.477 4.660 0.086 0.000 0.299 211 W C 0.202 176.404 176.519 -0.529 0.000 1.215 211 W CA 1.502 58.563 57.345 -0.473 0.000 1.244 211 W CB -0.393 28.847 29.460 -0.368 0.000 1.140 211 W HN 0.537 nan 8.180 nan 0.000 0.523 212 D N 0.551 119.882 120.400 -1.783 0.000 2.427 212 D HA -0.012 4.682 4.640 0.090 0.000 0.224 212 D C 1.457 177.462 176.300 -0.492 0.000 1.157 212 D CA 0.047 53.342 54.000 -1.176 0.000 0.828 212 D CB -0.628 39.108 40.800 -1.774 0.000 0.974 212 D HN 0.044 nan 8.370 nan 0.000 0.498 213 N N 0.434 118.958 118.700 -0.293 0.000 2.137 213 N HA -0.214 4.579 4.740 0.090 0.000 0.190 213 N C 1.689 177.158 175.510 -0.068 0.000 1.017 213 N CA 1.657 54.673 53.050 -0.057 0.000 0.859 213 N CB -0.006 38.464 38.487 -0.028 0.000 1.002 213 N HN 0.150 nan 8.380 nan 0.000 0.428 214 A N 0.057 122.829 122.820 -0.080 0.000 2.024 214 A HA -0.141 4.233 4.320 0.090 0.000 0.220 214 A C 1.972 179.530 177.584 -0.042 0.000 1.164 214 A CA 1.430 53.438 52.037 -0.048 0.000 0.643 214 A CB -0.336 18.642 19.000 -0.037 0.000 0.806 214 A HN 0.400 nan 8.150 nan 0.000 0.451 215 K N -0.609 119.755 120.400 -0.061 0.000 2.393 215 K HA 0.061 4.435 4.320 0.090 0.000 0.193 215 K C -0.195 176.402 176.600 -0.005 0.000 1.026 215 K CA 0.142 56.408 56.287 -0.035 0.000 1.064 215 K CB 0.174 32.644 32.500 -0.050 0.000 0.833 215 K HN 0.303 nan 8.250 nan 0.000 0.521 216 T N 0.876 115.423 114.554 -0.011 0.000 2.870 216 T HA 0.060 4.464 4.350 0.090 0.000 0.300 216 T C 1.225 175.947 174.700 0.037 0.000 0.989 216 T CA -0.197 61.908 62.100 0.008 0.000 1.139 216 T CB 1.689 70.509 68.868 -0.079 0.000 0.920 216 T HN -0.186 nan 8.240 nan 0.000 0.537 217 V N 3.244 123.215 119.914 0.096 0.000 2.806 217 V HA 0.158 4.332 4.120 0.090 0.000 0.239 217 V C 1.036 177.209 176.094 0.131 0.000 1.113 217 V CA 0.206 62.571 62.300 0.108 0.000 1.137 217 V CB 0.102 32.014 31.823 0.148 0.000 0.865 217 V HN 0.719 nan 8.190 nan 0.000 0.482 218 I N 2.664 123.345 120.570 0.185 0.000 2.618 218 I HA 0.069 4.293 4.170 0.090 0.000 0.284 218 I C 0.996 177.250 176.117 0.229 0.000 1.146 218 I CA 0.583 61.996 61.300 0.188 0.000 1.425 218 I CB 0.427 38.533 38.000 0.176 0.000 1.383 218 I HN 0.320 nan 8.210 nan 0.000 0.562 219 N N 4.297 123.090 118.700 0.155 0.000 2.405 219 N HA -0.007 4.787 4.740 0.090 0.000 0.175 219 N C 0.412 176.035 175.510 0.188 0.000 1.051 219 N CA 0.445 53.582 53.050 0.145 0.000 0.899 219 N CB 0.665 39.197 38.487 0.075 0.000 1.000 219 N HN 0.651 nan 8.380 nan 0.000 0.451 220 Q N 0.447 120.327 119.800 0.133 0.000 2.320 220 Q HA 0.423 4.817 4.340 0.090 0.000 0.272 220 Q C -2.149 173.822 176.000 -0.048 0.000 1.023 220 Q CA -0.451 55.392 55.803 0.066 0.000 0.855 220 Q CB 2.477 31.235 28.738 0.033 0.000 1.367 220 Q HN -0.111 nan 8.270 nan 0.000 0.406 221 V N 2.777 122.601 119.914 -0.150 0.000 2.709 221 V HA 0.700 4.874 4.120 0.090 0.000 0.308 221 V C -1.313 174.638 176.094 -0.239 0.000 1.062 221 V CA -0.044 62.094 62.300 -0.270 0.000 0.901 221 V CB 2.389 33.940 31.823 -0.454 0.000 1.003 221 V HN 0.898 nan 8.190 nan 0.000 0.425 222 T N 6.624 121.020 114.554 -0.264 0.000 2.797 222 T HA 0.596 5.000 4.350 0.090 0.000 0.279 222 T C -1.337 173.160 174.700 -0.338 0.000 0.991 222 T CA 0.045 62.034 62.100 -0.184 0.000 0.979 222 T CB 0.993 69.801 68.868 -0.101 0.000 0.943 222 T HN 0.557 nan 8.240 nan 0.000 0.444 223 Y N 2.476 122.710 120.300 -0.109 0.000 2.328 223 Y HA 0.537 5.139 4.550 0.087 0.000 0.337 223 Y C 0.115 175.964 175.900 -0.086 0.000 0.966 223 Y CA -0.879 57.154 58.100 -0.113 0.000 1.136 223 Y CB 0.891 39.258 38.460 -0.154 0.000 1.170 223 Y HN 0.395 nan 8.280 nan 0.000 0.470 224 L N 6.057 127.301 121.223 0.034 0.000 2.352 224 L HA 0.519 4.913 4.340 0.090 0.000 0.269 224 L C -1.965 174.899 176.870 -0.010 0.000 1.034 224 L CA -1.986 52.863 54.840 0.014 0.000 0.806 224 L CB 1.950 44.004 42.059 -0.008 0.000 1.244 224 L HN 0.417 nan 8.230 nan 0.000 0.447 225 P HA 0.255 nan 4.420 nan 0.000 0.240 225 P C -0.389 176.870 177.300 -0.068 0.000 1.854 225 P CA -0.082 62.987 63.100 -0.051 0.000 1.081 225 P CB -0.075 31.630 31.700 0.007 0.000 1.646 226 I N 1.099 121.624 120.570 -0.075 0.000 2.363 226 I HA 0.041 4.265 4.170 0.090 0.000 0.292 226 I C 1.693 177.755 176.117 -0.091 0.000 1.075 226 I CA 0.059 61.324 61.300 -0.058 0.000 1.333 226 I CB 0.857 38.841 38.000 -0.028 0.000 1.415 226 I HN 0.018 nan 8.210 nan 0.000 0.502 227 S N 2.334 117.992 115.700 -0.068 0.000 2.528 227 S HA -0.016 4.508 4.470 0.090 0.000 0.219 227 S C 0.990 175.571 174.600 -0.032 0.000 0.985 227 S CA -0.303 57.855 58.200 -0.069 0.000 0.914 227 S CB 0.098 63.275 63.200 -0.040 0.000 0.776 227 S HN 0.597 nan 8.310 nan 0.000 0.526 228 S N 1.240 116.929 115.700 -0.018 0.000 2.422 228 S HA 0.268 4.792 4.470 0.090 0.000 0.283 228 S C 0.640 175.235 174.600 -0.009 0.000 1.163 228 S CA -0.548 57.647 58.200 -0.007 0.000 1.054 228 S CB 0.691 63.892 63.200 0.001 0.000 0.967 228 S HN 0.373 nan 8.310 nan 0.000 0.499 229 E N 3.449 123.639 120.200 -0.016 0.000 2.204 229 E HA -0.079 4.325 4.350 0.090 0.000 0.195 229 E C 1.826 178.422 176.600 -0.008 0.000 0.990 229 E CA 0.963 57.356 56.400 -0.012 0.000 0.821 229 E CB -0.093 29.586 29.700 -0.034 0.000 0.750 229 E HN 0.578 nan 8.360 nan 0.000 0.477 230 V N 0.554 120.463 119.914 -0.007 0.000 2.358 230 V HA -0.238 3.936 4.120 0.090 0.000 0.246 230 V C 2.077 178.176 176.094 0.008 0.000 1.047 230 V CA 2.112 64.412 62.300 0.000 0.000 1.035 230 V CB -0.641 31.181 31.823 -0.000 0.000 0.658 230 V HN 0.342 nan 8.190 nan 0.000 0.452 231 T N -0.456 114.103 114.554 0.008 0.000 2.746 231 T HA -0.211 4.193 4.350 0.090 0.000 0.267 231 T C 1.772 176.485 174.700 0.023 0.000 1.039 231 T CA 1.707 63.815 62.100 0.014 0.000 1.142 231 T CB -0.364 68.510 68.868 0.009 0.000 0.866 231 T HN 0.517 nan 8.240 nan 0.000 0.444 232 D N 1.052 121.463 120.400 0.018 0.000 2.084 232 D HA -0.093 4.601 4.640 0.090 0.000 0.194 232 D C 2.168 178.497 176.300 0.047 0.000 0.990 232 D CA 0.844 54.861 54.000 0.029 0.000 0.826 232 D CB -0.494 40.319 40.800 0.021 0.000 0.971 232 D HN 0.182 nan 8.370 nan 0.000 0.453 233 V N 1.150 121.076 119.914 0.019 0.000 2.332 233 V HA -0.245 3.929 4.120 0.090 0.000 0.248 233 V C 2.249 178.398 176.094 0.092 0.000 1.055 233 V CA 1.780 64.095 62.300 0.024 0.000 1.038 233 V CB -0.646 31.169 31.823 -0.014 0.000 0.651 233 V HN 0.242 nan 8.190 nan 0.000 0.450 234 N N 0.430 119.165 118.700 0.060 0.000 2.120 234 N HA -0.150 4.644 4.740 0.090 0.000 0.188 234 N C 1.946 177.499 175.510 0.072 0.000 1.024 234 N CA 1.413 54.498 53.050 0.059 0.000 0.852 234 N CB -0.368 38.140 38.487 0.034 0.000 1.003 234 N HN 0.489 nan 8.380 nan 0.000 0.424 235 R N -0.704 119.839 120.500 0.072 0.000 2.189 235 R HA -0.062 4.332 4.340 0.090 0.000 0.218 235 R C 1.847 178.201 176.300 0.089 0.000 1.074 235 R CA 0.478 56.616 56.100 0.063 0.000 0.991 235 R CB -0.234 30.093 30.300 0.045 0.000 0.883 235 R HN 0.359 nan 8.270 nan 0.000 0.457 236 Y N 1.503 121.794 120.300 -0.015 0.000 2.153 236 Y HA -0.109 4.494 4.550 0.087 0.000 0.289 236 Y C 2.027 177.918 175.900 -0.014 0.000 1.127 236 Y CA 1.347 59.431 58.100 -0.027 0.000 1.131 236 Y CB 0.085 38.514 38.460 -0.053 0.000 0.995 236 Y HN -0.207 nan 8.280 nan 0.000 0.505 237 R N 0.030 120.639 120.500 0.181 0.000 2.189 237 R HA -0.091 4.303 4.340 0.090 0.000 0.223 237 R C 2.324 178.625 176.300 0.003 0.000 1.092 237 R CA 1.213 57.352 56.100 0.063 0.000 0.989 237 R CB -0.456 29.916 30.300 0.120 0.000 0.876 237 R HN 0.488 nan 8.270 nan 0.000 0.457 238 S N -0.923 114.785 115.700 0.013 0.000 2.522 238 S HA 0.076 4.600 4.470 0.090 0.000 0.227 238 S C 1.470 176.069 174.600 -0.002 0.000 0.986 238 S CA 0.628 58.833 58.200 0.008 0.000 0.929 238 S CB 0.565 63.774 63.200 0.015 0.000 0.769 238 S HN 0.495 nan 8.310 nan 0.000 0.529 239 G N 0.994 109.778 108.800 -0.027 0.000 2.201 239 G HA2 -0.271 3.743 3.960 0.090 0.000 0.212 239 G HA3 -0.271 3.743 3.960 0.090 0.000 0.212 239 G C 0.601 175.503 174.900 0.002 0.000 0.994 239 G CA 0.404 45.501 45.100 -0.005 0.000 0.644 239 G HN 0.527 nan 8.290 nan 0.000 0.508 240 E N -0.109 120.088 120.200 -0.004 0.000 2.072 240 E HA 0.118 4.522 4.350 0.090 0.000 0.190 240 E C 0.948 177.550 176.600 0.004 0.000 0.982 240 E CA 0.467 56.869 56.400 0.004 0.000 0.803 240 E CB -0.021 29.684 29.700 0.007 0.000 0.755 240 E HN 0.606 nan 8.360 nan 0.000 0.453 241 I N 1.717 122.288 120.570 0.002 0.000 2.359 241 I HA 0.062 4.286 4.170 0.090 0.000 0.294 241 I C 0.315 176.422 176.117 -0.016 0.000 0.987 241 I CA -0.544 60.770 61.300 0.023 0.000 1.225 241 I CB 1.559 39.616 38.000 0.095 0.000 1.366 241 I HN 0.011 nan 8.210 nan 0.000 0.466 242 D N 5.392 125.794 120.400 0.003 0.000 2.301 242 D HA 0.150 4.844 4.640 0.090 0.000 0.206 242 D C 0.225 176.544 176.300 0.032 0.000 0.979 242 D CA 1.286 55.264 54.000 -0.037 0.000 0.874 242 D CB 0.582 41.394 40.800 0.020 0.000 0.968 242 D HN 0.414 nan 8.370 nan 0.000 0.510 243 M N 0.774 120.399 119.600 0.042 0.000 2.165 243 M HA 0.148 4.682 4.480 0.090 0.000 0.283 243 M C -0.253 176.032 176.300 -0.025 0.000 0.978 243 M CA -0.443 54.839 55.300 -0.031 0.000 0.948 243 M CB 2.711 35.202 32.600 -0.181 0.000 1.599 243 M HN -0.216 nan 8.290 nan 0.000 0.450 244 T N -0.461 114.040 114.554 -0.087 0.000 2.754 244 T HA 0.310 4.714 4.350 0.090 0.000 0.286 244 T C -0.204 174.473 174.700 -0.039 0.000 0.997 244 T CA -0.293 61.766 62.100 -0.069 0.000 0.982 244 T CB 0.950 69.713 68.868 -0.175 0.000 1.027 244 T HN 0.483 nan 8.240 nan 0.000 0.529 245 Y N 1.663 121.896 120.300 -0.111 0.000 2.260 245 Y HA 0.265 4.870 4.550 0.092 0.000 0.339 245 Y C 1.233 177.071 175.900 -0.104 0.000 1.317 245 Y CA -0.980 57.059 58.100 -0.101 0.000 1.514 245 Y CB 0.525 38.933 38.460 -0.087 0.000 1.382 245 Y HN 0.808 nan 8.280 nan 0.000 0.581 246 N N 1.916 120.146 118.700 -0.784 0.000 2.758 246 N HA 0.084 4.878 4.740 0.090 0.000 0.293 246 N C -1.645 173.679 175.510 -0.311 0.000 1.273 246 N CA -0.129 52.635 53.050 -0.476 0.000 1.022 246 N CB -0.797 37.434 38.487 -0.426 0.000 1.334 246 N HN 0.366 nan 8.380 nan 0.000 0.519 247 N N 0.890 119.487 118.700 -0.172 0.000 2.483 247 N HA 0.286 5.080 4.740 0.090 0.000 0.267 247 N C -0.716 174.753 175.510 -0.069 0.000 0.998 247 N CA -0.268 52.757 53.050 -0.042 0.000 0.918 247 N CB 1.295 39.822 38.487 0.067 0.000 1.215 247 N HN 0.180 nan 8.380 nan 0.000 0.500 248 M N 2.805 122.330 119.600 -0.125 0.000 2.363 248 M HA 0.422 4.956 4.480 0.090 0.000 0.343 248 M C -2.233 174.003 176.300 -0.106 0.000 1.165 248 M CA -2.129 53.108 55.300 -0.104 0.000 1.046 248 M CB 1.446 33.964 32.600 -0.137 0.000 1.648 248 M HN 0.161 nan 8.290 nan 0.000 0.452 249 P HA 0.202 nan 4.420 nan 0.000 0.276 249 P C 0.634 177.925 177.300 -0.015 0.000 1.235 249 P CA -0.068 63.011 63.100 -0.036 0.000 0.772 249 P CB 0.920 32.613 31.700 -0.012 0.000 0.871 250 I N 2.066 122.605 120.570 -0.052 0.000 2.361 250 I HA -0.279 3.945 4.170 0.090 0.000 0.251 250 I C 2.020 178.138 176.117 0.002 0.000 1.133 250 I CA 1.610 62.887 61.300 -0.038 0.000 1.413 250 I CB -0.383 37.576 38.000 -0.068 0.000 1.073 250 I HN 0.350 nan 8.210 nan 0.000 0.424 251 E N 0.693 120.891 120.200 -0.005 0.000 2.085 251 E HA -0.174 4.230 4.350 0.090 0.000 0.194 251 E C 1.866 178.474 176.600 0.012 0.000 0.994 251 E CA 1.291 57.691 56.400 0.000 0.000 0.801 251 E CB -0.045 29.652 29.700 -0.005 0.000 0.743 251 E HN 0.487 nan 8.360 nan 0.000 0.453 252 L N -1.283 119.957 121.223 0.028 0.000 2.701 252 L HA 0.220 4.614 4.340 0.090 0.000 0.238 252 L C 1.541 178.433 176.870 0.036 0.000 1.106 252 L CA -0.334 54.518 54.840 0.021 0.000 0.898 252 L CB 0.010 42.075 42.059 0.009 0.000 1.188 252 L HN 0.045 nan 8.230 nan 0.000 0.508 253 F N 1.953 121.860 119.950 -0.071 0.000 2.065 253 F HA -0.304 4.275 4.527 0.087 0.000 0.298 253 F C 2.581 178.339 175.800 -0.070 0.000 1.112 253 F CA 1.960 59.912 58.000 -0.079 0.000 1.212 253 F CB 0.105 39.051 39.000 -0.090 0.000 0.975 253 F HN 0.041 nan 8.300 nan 0.000 0.476 254 Q N 0.759 120.537 119.800 -0.037 0.000 2.124 254 Q HA -0.211 4.183 4.340 0.090 0.000 0.202 254 Q C 2.297 178.187 176.000 -0.183 0.000 0.977 254 Q CA 1.874 57.594 55.803 -0.138 0.000 0.850 254 Q CB -0.522 28.205 28.738 -0.019 0.000 0.901 254 Q HN 0.425 nan 8.270 nan 0.000 0.429 255 K N 0.252 120.578 120.400 -0.124 0.000 2.057 255 K HA -0.129 4.245 4.320 0.090 0.000 0.206 255 K C 1.871 178.381 176.600 -0.150 0.000 1.050 255 K CA 1.106 57.328 56.287 -0.108 0.000 0.935 255 K CB -0.303 32.159 32.500 -0.064 0.000 0.715 255 K HN 0.286 nan 8.250 nan 0.000 0.439 256 L N 1.156 122.259 121.223 -0.201 0.000 2.083 256 L HA -0.146 4.248 4.340 0.090 0.000 0.209 256 L C 2.700 179.405 176.870 -0.274 0.000 1.083 256 L CA 1.359 56.069 54.840 -0.218 0.000 0.752 256 L CB -0.358 41.560 42.059 -0.235 0.000 0.899 256 L HN 0.168 nan 8.230 nan 0.000 0.433 257 K N -0.150 120.003 120.400 -0.412 0.000 2.103 257 K HA -0.165 4.209 4.320 0.090 0.000 0.207 257 K C 2.141 178.619 176.600 -0.204 0.000 1.048 257 K CA 1.047 57.119 56.287 -0.359 0.000 0.930 257 K CB 0.043 32.290 32.500 -0.421 0.000 0.716 257 K HN 0.184 nan 8.250 nan 0.000 0.444 258 K N 0.795 121.093 120.400 -0.170 0.000 2.076 258 K HA -0.056 4.318 4.320 0.090 0.000 0.204 258 K C 1.905 178.452 176.600 -0.088 0.000 1.051 258 K CA 1.143 57.364 56.287 -0.110 0.000 0.949 258 K CB 0.044 32.491 32.500 -0.089 0.000 0.726 258 K HN 0.285 nan 8.250 nan 0.000 0.443 259 E N 0.629 120.774 120.200 -0.091 0.000 2.076 259 E HA -0.013 4.391 4.350 0.090 0.000 0.190 259 E C 0.991 177.557 176.600 -0.057 0.000 0.979 259 E CA 0.780 57.142 56.400 -0.063 0.000 0.807 259 E CB 0.175 29.843 29.700 -0.052 0.000 0.761 259 E HN 0.328 nan 8.360 nan 0.000 0.454 260 I N -2.361 118.164 120.570 -0.075 0.000 2.948 260 I HA 0.260 4.484 4.170 0.090 0.000 0.308 260 I C -2.330 173.735 176.117 -0.086 0.000 1.478 260 I CA -1.830 59.433 61.300 -0.062 0.000 0.843 260 I CB 1.174 39.154 38.000 -0.033 0.000 2.100 260 I HN -0.233 nan 8.210 nan 0.000 0.625 261 P HA -0.182 nan 4.420 nan 0.000 0.216 261 P C 0.870 178.123 177.300 -0.078 0.000 1.150 261 P CA 1.591 64.633 63.100 -0.096 0.000 0.843 261 P CB 0.050 31.703 31.700 -0.079 0.000 0.787 262 N N 0.013 118.675 118.700 -0.062 0.000 2.381 262 N HA -0.105 4.689 4.740 0.090 0.000 0.182 262 N C 1.521 176.993 175.510 -0.062 0.000 1.025 262 N CA 0.930 53.947 53.050 -0.054 0.000 0.888 262 N CB -0.355 38.105 38.487 -0.046 0.000 0.965 262 N HN 0.443 nan 8.380 nan 0.000 0.438 263 E N 0.017 120.175 120.200 -0.070 0.000 2.447 263 E HA 0.092 4.496 4.350 0.090 0.000 0.195 263 E C -0.184 176.356 176.600 -0.100 0.000 1.028 263 E CA -0.023 56.333 56.400 -0.072 0.000 0.876 263 E CB 0.708 30.393 29.700 -0.025 0.000 0.885 263 E HN -0.023 nan 8.360 nan 0.000 0.500 264 V N 3.750 123.603 119.914 -0.103 0.000 2.372 264 V HA 0.106 4.280 4.120 0.090 0.000 0.261 264 V C 0.110 176.180 176.094 -0.041 0.000 1.055 264 V CA -0.214 62.026 62.300 -0.100 0.000 0.930 264 V CB 0.239 31.965 31.823 -0.163 0.000 1.031 264 V HN 0.116 nan 8.190 nan 0.000 0.479 265 R N 4.171 124.663 120.500 -0.014 0.000 2.265 265 R HA 0.608 5.002 4.340 0.090 0.000 0.319 265 R C -0.936 175.385 176.300 0.034 0.000 1.006 265 R CA -0.505 55.609 56.100 0.022 0.000 0.880 265 R CB 1.655 32.014 30.300 0.099 0.000 1.077 265 R HN 0.426 nan 8.270 nan 0.000 0.454 266 V N 4.048 123.977 119.914 0.025 0.000 2.447 266 V HA 0.356 4.530 4.120 0.090 0.000 0.292 266 V C -0.414 175.677 176.094 -0.005 0.000 1.021 266 V CA -0.704 61.615 62.300 0.031 0.000 0.850 266 V CB 1.977 33.847 31.823 0.079 0.000 1.005 266 V HN 0.679 nan 8.190 nan 0.000 0.426 267 D N 4.525 124.912 120.400 -0.022 0.000 2.552 267 D HA 0.470 5.164 4.640 0.090 0.000 0.239 267 D C -2.882 173.417 176.300 -0.002 0.000 1.139 267 D CA -1.449 52.528 54.000 -0.038 0.000 0.914 267 D CB 2.952 43.701 40.800 -0.085 0.000 1.461 267 D HN 0.199 nan 8.370 nan 0.000 0.462 268 P HA 0.041 nan 4.420 nan 0.000 0.267 268 P C -0.961 176.460 177.300 0.202 0.000 1.200 268 P CA 0.249 63.374 63.100 0.041 0.000 0.772 268 P CB 0.248 31.929 31.700 -0.030 0.000 0.855 269 Y N 2.048 122.445 120.300 0.163 0.000 2.401 269 Y HA 0.321 4.927 4.550 0.092 0.000 0.330 269 Y C -0.759 175.308 175.900 0.278 0.000 1.071 269 Y CA -1.333 56.874 58.100 0.178 0.000 1.049 269 Y CB 1.323 39.879 38.460 0.161 0.000 1.239 269 Y HN 0.157 nan 8.280 nan 0.000 0.437 270 L N 6.037 127.404 121.223 0.240 0.000 2.423 270 L HA 0.307 4.701 4.340 0.090 0.000 0.249 270 L C -0.839 175.963 176.870 -0.115 0.000 1.276 270 L CA 0.252 55.097 54.840 0.009 0.000 1.199 270 L CB -0.611 41.444 42.059 -0.008 0.000 1.407 270 L HN 0.535 nan 8.230 nan 0.000 0.410 271 c N -0.372 118.130 118.600 -0.163 0.000 2.797 271 c HA 0.662 5.286 4.570 0.090 0.000 0.306 271 c C 0.298 174.501 174.090 0.189 0.000 1.207 271 c CA -0.671 55.507 56.329 -0.252 0.000 1.507 271 c CB 2.229 44.012 42.510 -1.213 0.000 2.028 271 c HN 0.455 nan 8.230 nan 0.000 0.475 272 T N 1.404 116.175 114.554 0.362 0.000 2.824 272 T HA 0.440 4.844 4.350 0.090 0.000 0.282 272 T C -1.335 173.732 174.700 0.612 0.000 0.993 272 T CA -0.205 62.198 62.100 0.505 0.000 0.967 272 T CB 0.912 70.015 68.868 0.392 0.000 0.960 272 T HN 0.539 nan 8.240 nan 0.000 0.441 273 Y N 4.612 125.048 120.300 0.226 0.000 2.326 273 Y HA 0.574 5.177 4.550 0.089 0.000 0.337 273 Y C -0.814 175.029 175.900 -0.094 0.000 1.023 273 Y CA -0.785 57.230 58.100 -0.142 0.000 1.143 273 Y CB 0.474 38.209 38.460 -1.207 0.000 1.183 273 Y HN 0.711 nan 8.280 nan 0.000 0.485 274 Y N 2.177 122.358 120.300 -0.199 0.000 2.705 274 Y HA 0.580 5.184 4.550 0.089 0.000 0.332 274 Y C -2.400 173.289 175.900 -0.353 0.000 1.221 274 Y CA -2.395 55.629 58.100 -0.127 0.000 1.059 274 Y CB 0.678 39.136 38.460 -0.003 0.000 1.298 274 Y HN 0.398 nan 8.280 nan 0.000 0.459 275 Y N 1.142 121.566 120.300 0.206 0.000 2.342 275 Y HA 0.334 4.939 4.550 0.091 0.000 0.338 275 Y C 0.131 176.134 175.900 0.171 0.000 0.965 275 Y CA -0.783 57.395 58.100 0.130 0.000 1.159 275 Y CB 1.558 40.177 38.460 0.265 0.000 1.157 275 Y HN 0.670 nan 8.280 nan 0.000 0.486 276 E N 4.725 125.000 120.200 0.125 0.000 2.180 276 E HA 0.296 4.700 4.350 0.090 0.000 0.283 276 E C -0.922 175.798 176.600 0.200 0.000 1.061 276 E CA -0.237 56.266 56.400 0.172 0.000 0.861 276 E CB 0.503 30.210 29.700 0.012 0.000 1.056 276 E HN 0.610 nan 8.360 nan 0.000 0.407 277 I N 4.168 124.787 120.570 0.082 0.000 2.396 277 I HA 0.079 4.303 4.170 0.090 0.000 0.292 277 I C 0.459 176.483 176.117 -0.155 0.000 0.999 277 I CA -0.729 60.504 61.300 -0.111 0.000 1.310 277 I CB 1.047 38.966 38.000 -0.134 0.000 1.404 277 I HN 0.484 nan 8.210 nan 0.000 0.496 278 N N 5.848 124.263 118.700 -0.475 0.000 2.421 278 N HA 0.052 4.846 4.740 0.090 0.000 0.260 278 N C 0.520 175.895 175.510 -0.225 0.000 1.173 278 N CA 0.350 53.065 53.050 -0.559 0.000 0.960 278 N CB 0.066 37.855 38.487 -1.163 0.000 1.273 278 N HN 0.508 nan 8.380 nan 0.000 0.497 279 N N 1.813 120.478 118.700 -0.058 0.000 2.520 279 N HA -0.164 4.630 4.740 0.090 0.000 0.185 279 N C 0.840 176.354 175.510 0.006 0.000 1.068 279 N CA 0.567 53.628 53.050 0.019 0.000 0.911 279 N CB 0.285 38.828 38.487 0.093 0.000 0.961 279 N HN 0.752 nan 8.380 nan 0.000 0.446 280 Q N 0.614 120.390 119.800 -0.040 0.000 2.280 280 Q HA 0.136 4.530 4.340 0.090 0.000 0.201 280 Q C 0.097 176.055 176.000 -0.071 0.000 0.890 280 Q CA 0.074 55.844 55.803 -0.054 0.000 0.947 280 Q CB 0.347 29.047 28.738 -0.063 0.000 1.081 280 Q HN -0.031 nan 8.270 nan 0.000 0.502 281 K N 1.117 121.483 120.400 -0.056 0.000 2.323 281 K HA 0.564 4.938 4.320 0.090 0.000 0.259 281 K C -1.007 175.616 176.600 0.040 0.000 0.947 281 K CA -0.502 55.774 56.287 -0.019 0.000 0.819 281 K CB 1.622 34.093 32.500 -0.047 0.000 1.109 281 K HN 0.227 nan 8.250 nan 0.000 0.429 282 A N 4.680 127.478 122.820 -0.036 0.000 2.498 282 A HA 0.214 4.588 4.320 0.090 0.000 0.239 282 A C -1.757 175.693 177.584 -0.223 0.000 1.068 282 A CA -0.881 51.087 52.037 -0.116 0.000 0.766 282 A CB -0.058 18.892 19.000 -0.084 0.000 1.003 282 A HN 0.699 nan 8.150 nan 0.000 0.497 283 P HA 0.155 nan 4.420 nan 0.000 0.261 283 P C 0.124 177.078 177.300 -0.576 0.000 1.352 283 P CA 0.197 63.016 63.100 -0.470 0.000 0.891 283 P CB -0.017 31.474 31.700 -0.348 0.000 1.383 284 F N 1.602 121.467 119.950 -0.142 0.000 2.802 284 F HA -0.003 4.579 4.527 0.091 0.000 0.300 284 F C 1.810 177.538 175.800 -0.121 0.000 1.168 284 F CA 0.455 58.348 58.000 -0.179 0.000 1.433 284 F CB -0.997 37.855 39.000 -0.246 0.000 1.115 284 F HN 0.057 nan 8.300 nan 0.000 0.582 285 N N -0.691 118.006 118.700 -0.004 0.000 2.398 285 N HA -0.077 4.717 4.740 0.090 0.000 0.188 285 N C -0.310 175.190 175.510 -0.017 0.000 1.122 285 N CA 0.291 53.339 53.050 -0.004 0.000 0.866 285 N CB -0.365 38.110 38.487 -0.020 0.000 0.970 285 N HN 0.115 nan 8.380 nan 0.000 0.462 286 D N 0.589 120.967 120.400 -0.037 0.000 2.373 286 D HA 0.055 4.749 4.640 0.090 0.000 0.227 286 D C 0.928 177.218 176.300 -0.016 0.000 1.091 286 D CA -0.597 53.386 54.000 -0.029 0.000 0.840 286 D CB 2.027 42.804 40.800 -0.038 0.000 1.060 286 D HN -0.171 nan 8.370 nan 0.000 0.502 287 V N 5.799 125.713 119.914 0.001 0.000 2.453 287 V HA -0.258 3.916 4.120 0.090 0.000 0.252 287 V C 2.100 178.189 176.094 -0.008 0.000 1.068 287 V CA 1.911 64.214 62.300 0.005 0.000 1.070 287 V CB -0.208 31.628 31.823 0.022 0.000 0.664 287 V HN 0.543 nan 8.190 nan 0.000 0.461 288 R N -0.834 119.664 120.500 -0.003 0.000 2.096 288 R HA -0.102 4.291 4.340 0.090 0.000 0.235 288 R C 2.152 178.436 176.300 -0.027 0.000 1.127 288 R CA 1.577 57.676 56.100 -0.002 0.000 0.968 288 R CB -0.559 29.752 30.300 0.019 0.000 0.861 288 R HN 0.498 nan 8.270 nan 0.000 0.440 289 V N 1.184 121.072 119.914 -0.043 0.000 2.270 289 V HA -0.237 3.937 4.120 0.090 0.000 0.245 289 V C 2.333 178.351 176.094 -0.127 0.000 1.043 289 V CA 1.720 63.950 62.300 -0.116 0.000 1.014 289 V CB -0.489 31.230 31.823 -0.172 0.000 0.645 289 V HN 0.302 nan 8.190 nan 0.000 0.447 290 R N -0.032 120.426 120.500 -0.071 0.000 2.083 290 R HA -0.165 4.229 4.340 0.090 0.000 0.237 290 R C 2.361 178.607 176.300 -0.090 0.000 1.137 290 R CA 2.032 58.094 56.100 -0.063 0.000 0.951 290 R CB -1.023 29.262 30.300 -0.026 0.000 0.851 290 R HN 0.508 nan 8.270 nan 0.000 0.434 291 T N 1.174 115.679 114.554 -0.081 0.000 2.720 291 T HA -0.164 4.240 4.350 0.090 0.000 0.268 291 T C 2.016 176.642 174.700 -0.124 0.000 1.037 291 T CA 1.477 63.511 62.100 -0.109 0.000 1.144 291 T CB -0.298 68.530 68.868 -0.066 0.000 0.864 291 T HN 0.414 nan 8.240 nan 0.000 0.444 292 A N 1.341 124.101 122.820 -0.101 0.000 1.883 292 A HA -0.029 4.345 4.320 0.090 0.000 0.217 292 A C 2.342 179.848 177.584 -0.130 0.000 1.186 292 A CA 1.302 53.279 52.037 -0.100 0.000 0.624 292 A CB -0.919 18.012 19.000 -0.116 0.000 0.822 292 A HN 0.474 nan 8.150 nan 0.000 0.444 293 L N -0.718 120.371 121.223 -0.224 0.000 2.046 293 L HA -0.215 4.179 4.340 0.090 0.000 0.208 293 L C 2.691 179.638 176.870 0.128 0.000 1.077 293 L CA 2.005 56.653 54.840 -0.320 0.000 0.747 293 L CB -0.454 41.314 42.059 -0.485 0.000 0.896 293 L HN 0.520 nan 8.230 nan 0.000 0.432 294 K N 0.681 121.085 120.400 0.007 0.000 2.026 294 K HA -0.183 4.191 4.320 0.090 0.000 0.208 294 K C 2.126 178.643 176.600 -0.137 0.000 1.048 294 K CA 1.379 57.645 56.287 -0.035 0.000 0.929 294 K CB -0.056 32.320 32.500 -0.207 0.000 0.713 294 K HN 0.232 nan 8.250 nan 0.000 0.439 295 L N 0.276 121.378 121.223 -0.203 0.000 2.109 295 L HA -0.053 4.341 4.340 0.090 0.000 0.207 295 L C 2.561 179.472 176.870 0.068 0.000 1.086 295 L CA 0.975 55.716 54.840 -0.164 0.000 0.760 295 L CB -0.440 41.559 42.059 -0.101 0.000 0.910 295 L HN 0.257 nan 8.230 nan 0.000 0.437 296 A N -0.119 122.795 122.820 0.155 0.000 2.121 296 A HA -0.047 4.327 4.320 0.090 0.000 0.218 296 A C 1.226 179.002 177.584 0.319 0.000 1.154 296 A CA 0.270 52.458 52.037 0.253 0.000 0.679 296 A CB -0.473 18.677 19.000 0.250 0.000 0.795 296 A HN 0.308 nan 8.150 nan 0.000 0.458 297 L N 0.559 121.993 121.223 0.351 0.000 2.410 297 L HA 0.169 4.563 4.340 0.090 0.000 0.273 297 L C -0.587 176.347 176.870 0.106 0.000 1.152 297 L CA -0.363 54.551 54.840 0.123 0.000 0.855 297 L CB 0.595 42.723 42.059 0.115 0.000 1.129 297 L HN 0.110 nan 8.230 nan 0.000 0.463 298 D N 4.531 124.956 120.400 0.042 0.000 2.467 298 D HA 0.169 4.863 4.640 0.090 0.000 0.220 298 D C 1.006 177.343 176.300 0.062 0.000 1.103 298 D CA -0.238 53.802 54.000 0.066 0.000 0.886 298 D CB 0.882 41.706 40.800 0.039 0.000 1.025 298 D HN 0.547 nan 8.370 nan 0.000 0.514 299 R N 2.036 122.610 120.500 0.122 0.000 2.120 299 R HA -0.111 4.283 4.340 0.090 0.000 0.234 299 R C 0.936 177.287 176.300 0.085 0.000 1.123 299 R CA 1.474 57.657 56.100 0.137 0.000 0.975 299 R CB 0.158 30.605 30.300 0.246 0.000 0.866 299 R HN 0.401 nan 8.270 nan 0.000 0.446 300 D N 0.465 120.900 120.400 0.059 0.000 2.117 300 D HA -0.118 4.576 4.640 0.090 0.000 0.198 300 D C 1.703 178.006 176.300 0.004 0.000 0.982 300 D CA 1.034 55.049 54.000 0.026 0.000 0.828 300 D CB -0.022 40.785 40.800 0.012 0.000 0.967 300 D HN 0.152 nan 8.370 nan 0.000 0.464 301 I N 0.327 120.898 120.570 0.003 0.000 2.142 301 I HA -0.235 3.989 4.170 0.090 0.000 0.240 301 I C 2.141 178.236 176.117 -0.036 0.000 1.078 301 I CA 0.950 62.239 61.300 -0.017 0.000 1.343 301 I CB -0.168 37.821 38.000 -0.019 0.000 1.046 301 I HN 0.011 nan 8.210 nan 0.000 0.405 302 I N -0.156 120.395 120.570 -0.031 0.000 2.179 302 I HA -0.269 3.955 4.170 0.090 0.000 0.242 302 I C 2.420 178.486 176.117 -0.086 0.000 1.088 302 I CA 1.296 62.565 61.300 -0.052 0.000 1.357 302 I CB -0.229 37.760 38.000 -0.018 0.000 1.051 302 I HN -0.002 nan 8.210 nan 0.000 0.409 303 V N 0.981 120.856 119.914 -0.065 0.000 2.307 303 V HA -0.220 3.954 4.120 0.090 0.000 0.245 303 V C 1.906 177.920 176.094 -0.134 0.000 1.045 303 V CA 1.943 64.158 62.300 -0.142 0.000 1.024 303 V CB -0.680 31.101 31.823 -0.069 0.000 0.651 303 V HN 0.456 nan 8.190 nan 0.000 0.449 304 N N -0.444 118.213 118.700 -0.072 0.000 2.409 304 N HA -0.007 4.787 4.740 0.090 0.000 0.174 304 N C 1.708 177.187 175.510 -0.053 0.000 1.037 304 N CA 0.597 53.613 53.050 -0.057 0.000 0.898 304 N CB 0.008 38.478 38.487 -0.029 0.000 1.010 304 N HN 0.327 nan 8.380 nan 0.000 0.445 305 K N 0.163 120.532 120.400 -0.052 0.000 2.214 305 K HA 0.234 4.608 4.320 0.090 0.000 0.201 305 K C 1.978 178.544 176.600 -0.058 0.000 1.049 305 K CA 0.249 56.509 56.287 -0.045 0.000 0.978 305 K CB -0.370 32.109 32.500 -0.035 0.000 0.842 305 K HN -0.119 nan 8.250 nan 0.000 0.474 306 V N 0.862 120.731 119.914 -0.075 0.000 2.300 306 V HA -0.064 4.110 4.120 0.090 0.000 0.241 306 V C 2.262 178.287 176.094 -0.115 0.000 1.034 306 V CA 1.541 63.788 62.300 -0.087 0.000 1.021 306 V CB -0.221 31.548 31.823 -0.091 0.000 0.662 306 V HN 0.209 nan 8.190 nan 0.000 0.458 307 K N 0.235 120.536 120.400 -0.165 0.000 2.029 307 K HA -0.052 4.322 4.320 0.090 0.000 0.205 307 K C 0.967 177.443 176.600 -0.206 0.000 1.042 307 K CA 1.065 57.214 56.287 -0.231 0.000 0.949 307 K CB -0.015 32.266 32.500 -0.364 0.000 0.740 307 K HN 0.426 nan 8.250 nan 0.000 0.442 308 N N 1.073 119.657 118.700 -0.193 0.000 2.688 308 N HA -0.192 4.602 4.740 0.090 0.000 0.258 308 N C -0.746 174.698 175.510 -0.111 0.000 1.016 308 N CA 0.881 53.858 53.050 -0.121 0.000 0.747 308 N CB -1.022 37.434 38.487 -0.051 0.000 0.895 308 N HN 0.506 nan 8.380 nan 0.000 0.543 309 Q N -0.824 118.819 119.800 -0.262 0.000 2.164 309 Q HA 0.333 4.727 4.340 0.090 0.000 0.226 309 Q C 1.340 177.217 176.000 -0.204 0.000 0.813 309 Q CA 0.300 55.871 55.803 -0.388 0.000 0.978 309 Q CB 0.689 28.908 28.738 -0.866 0.000 1.149 309 Q HN 0.569 nan 8.270 nan 0.000 0.489 310 G N 0.906 109.614 108.800 -0.154 0.000 2.192 310 G HA2 -0.155 3.859 3.960 0.090 0.000 0.193 310 G HA3 -0.155 3.859 3.960 0.090 0.000 0.193 310 G C -0.261 174.579 174.900 -0.101 0.000 0.999 310 G CA -0.371 44.678 45.100 -0.084 0.000 0.659 310 G HN 0.246 nan 8.290 nan 0.000 0.503 311 D N 0.452 120.720 120.400 -0.220 0.000 2.361 311 D HA 0.408 5.102 4.640 0.090 0.000 0.239 311 D C 0.313 176.582 176.300 -0.052 0.000 1.200 311 D CA 0.194 54.073 54.000 -0.201 0.000 0.915 311 D CB 1.171 41.537 40.800 -0.722 0.000 1.170 311 D HN 0.003 nan 8.370 nan 0.000 0.444 312 L N 1.825 123.120 121.223 0.121 0.000 2.322 312 L HA 0.319 4.713 4.340 0.090 0.000 0.281 312 L C -2.271 174.720 176.870 0.202 0.000 1.014 312 L CA -2.129 52.838 54.840 0.210 0.000 0.815 312 L CB 1.057 43.332 42.059 0.361 0.000 1.247 312 L HN -0.021 nan 8.230 nan 0.000 0.421 313 P HA 0.082 nan 4.420 nan 0.000 0.262 313 P C -0.714 176.655 177.300 0.115 0.000 1.182 313 P CA 0.052 63.307 63.100 0.258 0.000 0.761 313 P CB 0.566 32.502 31.700 0.393 0.000 0.795 314 A N 3.585 126.296 122.820 -0.181 0.000 2.324 314 A HA 0.551 4.925 4.320 0.090 0.000 0.330 314 A C -0.343 177.088 177.584 -0.254 0.000 1.165 314 A CA -0.421 51.198 52.037 -0.697 0.000 0.813 314 A CB 0.317 18.696 19.000 -1.034 0.000 1.197 314 A HN 0.691 nan 8.150 nan 0.000 0.484 315 Y N 0.313 120.414 120.300 -0.331 0.000 2.626 315 Y HA 0.490 5.094 4.550 0.090 0.000 0.248 315 Y C 0.267 176.122 175.900 -0.075 0.000 1.147 315 Y CA -0.159 57.732 58.100 -0.349 0.000 1.219 315 Y CB -0.413 37.335 38.460 -1.187 0.000 1.279 315 Y HN 0.670 nan 8.280 nan 0.000 0.541 316 S N -1.863 113.682 115.700 -0.258 0.000 2.671 316 S HA 0.338 4.862 4.470 0.090 0.000 0.277 316 S C -0.391 174.208 174.600 -0.001 0.000 1.165 316 S CA -0.552 57.591 58.200 -0.096 0.000 0.822 316 S CB 1.362 64.422 63.200 -0.233 0.000 1.150 316 S HN 0.111 nan 8.310 nan 0.000 0.479 317 Y N 2.009 122.202 120.300 -0.178 0.000 2.190 317 Y HA 0.297 4.903 4.550 0.092 0.000 0.290 317 Y C 1.156 176.866 175.900 -0.316 0.000 1.115 317 Y CA 1.236 59.206 58.100 -0.216 0.000 1.107 317 Y CB -0.881 37.437 38.460 -0.237 0.000 1.033 317 Y HN 0.730 nan 8.280 nan 0.000 0.502 318 T N 5.152 119.384 114.554 -0.537 0.000 2.888 318 T HA 0.145 4.549 4.350 0.090 0.000 0.301 318 T C -2.595 171.520 174.700 -0.976 0.000 1.001 318 T CA -0.866 60.558 62.100 -1.126 0.000 1.147 318 T CB 0.754 69.224 68.868 -0.664 0.000 0.931 318 T HN 0.088 nan 8.240 nan 0.000 0.541 319 P HA 0.133 nan 4.420 nan 0.000 0.271 319 P C -1.703 174.904 177.300 -1.154 0.000 1.216 319 P CA -1.528 60.764 63.100 -1.347 0.000 0.771 319 P CB 0.238 31.043 31.700 -1.492 0.000 0.864 320 P HA -0.156 nan 4.420 nan 0.000 0.225 320 P C 0.564 177.692 177.300 -0.285 0.000 1.148 320 P CA 1.565 64.377 63.100 -0.481 0.000 0.779 320 P CB -0.405 31.139 31.700 -0.260 0.000 0.780 321 Y N -2.239 117.872 120.300 -0.315 0.000 2.461 321 Y HA 0.378 4.980 4.550 0.088 0.000 0.277 321 Y C 0.597 176.395 175.900 -0.169 0.000 1.182 321 Y CA -0.954 57.033 58.100 -0.188 0.000 1.276 321 Y CB -1.724 36.650 38.460 -0.144 0.000 1.087 321 Y HN -0.320 nan 8.280 nan 0.000 0.519 322 T N 2.289 116.589 114.554 -0.424 0.000 2.932 322 T HA -0.087 4.317 4.350 0.090 0.000 0.312 322 T C -0.152 174.458 174.700 -0.150 0.000 1.071 322 T CA -0.130 61.781 62.100 -0.315 0.000 1.128 322 T CB 0.296 68.900 68.868 -0.441 0.000 0.984 322 T HN 0.284 nan 8.240 nan 0.000 0.549 323 D N 1.108 121.459 120.400 -0.082 0.000 2.412 323 D HA 0.229 4.923 4.640 0.090 0.000 0.257 323 D C 1.256 177.532 176.300 -0.039 0.000 1.217 323 D CA 1.293 55.279 54.000 -0.024 0.000 0.897 323 D CB -0.183 40.624 40.800 0.012 0.000 1.132 323 D HN 0.842 nan 8.370 nan 0.000 0.493 324 G N 2.471 111.268 108.800 -0.005 0.000 2.179 324 G HA2 -0.094 3.920 3.960 0.090 0.000 0.220 324 G HA3 -0.094 3.920 3.960 0.090 0.000 0.220 324 G C 0.301 175.229 174.900 0.047 0.000 0.990 324 G CA 0.149 45.273 45.100 0.041 0.000 0.646 324 G HN 0.902 nan 8.290 nan 0.000 0.517 325 A N 0.032 122.828 122.820 -0.040 0.000 2.301 325 A HA 0.807 5.181 4.320 0.090 0.000 0.298 325 A C 0.252 177.822 177.584 -0.024 0.000 1.185 325 A CA 0.511 52.511 52.037 -0.061 0.000 0.830 325 A CB 0.954 19.834 19.000 -0.199 0.000 1.112 325 A HN 0.835 nan 8.150 nan 0.000 0.508 326 K N 3.568 123.973 120.400 0.007 0.000 2.992 326 K HA 0.424 4.798 4.320 0.090 0.000 0.178 326 K C -1.333 175.277 176.600 0.017 0.000 1.122 326 K CA -0.040 56.254 56.287 0.012 0.000 0.926 326 K CB -0.121 32.389 32.500 0.018 0.000 1.121 326 K HN 0.663 nan 8.250 nan 0.000 0.610 327 L N 1.825 123.058 121.223 0.016 0.000 2.395 327 L HA 0.469 4.863 4.340 0.090 0.000 0.269 327 L C -0.051 176.838 176.870 0.032 0.000 1.133 327 L CA -1.347 53.520 54.840 0.045 0.000 0.812 327 L CB 1.462 43.569 42.059 0.080 0.000 1.125 327 L HN 0.037 nan 8.230 nan 0.000 0.452 328 V N 1.659 121.578 119.914 0.010 0.000 2.370 328 V HA 0.105 4.279 4.120 0.090 0.000 0.279 328 V C 0.349 176.319 176.094 -0.207 0.000 1.029 328 V CA -0.583 61.673 62.300 -0.073 0.000 0.870 328 V CB 1.307 33.101 31.823 -0.048 0.000 0.984 328 V HN 0.752 nan 8.190 nan 0.000 0.451 329 E N 8.181 128.133 120.200 -0.414 0.000 2.351 329 E HA 0.151 4.555 4.350 0.090 0.000 0.266 329 E C -2.185 174.074 176.600 -0.568 0.000 1.031 329 E CA -1.399 54.471 56.400 -0.883 0.000 0.911 329 E CB 0.920 30.164 29.700 -0.760 0.000 0.986 329 E HN 0.439 nan 8.360 nan 0.000 0.446 330 P HA -0.008 nan 4.420 nan 0.000 0.272 330 P C 0.191 177.147 177.300 -0.574 0.000 1.223 330 P CA -0.113 62.664 63.100 -0.539 0.000 0.784 330 P CB 0.853 32.162 31.700 -0.650 0.000 0.923 331 E N 1.793 121.763 120.200 -0.384 0.000 2.085 331 E HA -0.156 4.248 4.350 0.090 0.000 0.194 331 E C 1.921 178.124 176.600 -0.661 0.000 0.994 331 E CA 1.474 57.691 56.400 -0.305 0.000 0.801 331 E CB -0.712 28.959 29.700 -0.048 0.000 0.743 331 E HN 0.721 nan 8.360 nan 0.000 0.453 332 W N -0.038 120.696 121.300 -0.943 0.000 2.387 332 W HA -0.162 4.552 4.660 0.090 0.000 0.272 332 W C 1.625 177.797 176.519 -0.578 0.000 1.224 332 W CA 0.299 56.743 57.345 -1.501 0.000 1.210 332 W CB -1.030 27.794 29.460 -1.061 0.000 1.125 332 W HN -0.042 nan 8.180 nan 0.000 0.572 333 F N 2.854 122.291 119.950 -0.855 0.000 2.407 333 F HA 0.014 4.595 4.527 0.090 0.000 0.299 333 F C 2.020 177.701 175.800 -0.199 0.000 1.097 333 F CA 1.408 59.065 58.000 -0.572 0.000 1.422 333 F CB -0.148 38.281 39.000 -0.952 0.000 1.067 333 F HN -0.244 nan 8.300 nan 0.000 0.539 334 K N -1.078 119.202 120.400 -0.199 0.000 2.356 334 K HA -0.027 4.347 4.320 0.090 0.000 0.195 334 K C 0.264 176.941 176.600 0.129 0.000 1.037 334 K CA -0.040 56.202 56.287 -0.075 0.000 1.014 334 K CB -0.153 32.338 32.500 -0.015 0.000 0.815 334 K HN 0.021 nan 8.250 nan 0.000 0.507 335 W N 2.390 123.713 121.300 0.038 0.000 1.979 335 W HA 0.049 4.764 4.660 0.091 0.000 0.359 335 W C 1.145 177.682 176.519 0.031 0.000 1.354 335 W CA -1.244 56.137 57.345 0.060 0.000 1.359 335 W CB -0.416 29.120 29.460 0.126 0.000 1.248 335 W HN -0.051 nan 8.180 nan 0.000 0.641 336 S N -0.014 115.856 115.700 0.283 0.000 2.632 336 S HA 0.098 4.622 4.470 0.090 0.000 0.267 336 S C 0.736 175.450 174.600 0.190 0.000 1.276 336 S CA -0.434 57.859 58.200 0.155 0.000 0.998 336 S CB 1.373 64.625 63.200 0.088 0.000 0.953 336 S HN 0.404 nan 8.310 nan 0.000 0.547 337 Q N 0.755 120.634 119.800 0.132 0.000 2.167 337 Q HA -0.157 4.237 4.340 0.090 0.000 0.202 337 Q C 2.202 178.281 176.000 0.132 0.000 0.970 337 Q CA 2.171 58.060 55.803 0.143 0.000 0.855 337 Q CB -0.649 28.149 28.738 0.100 0.000 0.911 337 Q HN 0.949 nan 8.270 nan 0.000 0.438 338 Q N 0.059 119.915 119.800 0.093 0.000 2.084 338 Q HA -0.197 4.197 4.340 0.090 0.000 0.202 338 Q C 1.902 177.942 176.000 0.067 0.000 0.978 338 Q CA 2.069 57.912 55.803 0.067 0.000 0.844 338 Q CB -0.457 28.303 28.738 0.037 0.000 0.898 338 Q HN 0.360 nan 8.270 nan 0.000 0.426 339 K N 0.324 120.766 120.400 0.070 0.000 2.057 339 K HA -0.117 4.257 4.320 0.090 0.000 0.207 339 K C 2.295 178.976 176.600 0.135 0.000 1.049 339 K CA 1.163 57.451 56.287 0.002 0.000 0.931 339 K CB -0.021 32.417 32.500 -0.105 0.000 0.714 339 K HN 0.208 nan 8.250 nan 0.000 0.440 340 R N 0.260 120.960 120.500 0.333 0.000 2.081 340 R HA -0.064 4.330 4.340 0.090 0.000 0.235 340 R C 2.031 178.466 176.300 0.224 0.000 1.131 340 R CA 1.573 57.921 56.100 0.414 0.000 0.960 340 R CB -0.263 30.254 30.300 0.361 0.000 0.856 340 R HN 0.304 nan 8.270 nan 0.000 0.436 341 N N 0.629 119.423 118.700 0.157 0.000 2.120 341 N HA -0.153 4.641 4.740 0.090 0.000 0.188 341 N C 1.567 177.126 175.510 0.082 0.000 1.024 341 N CA 1.071 54.187 53.050 0.111 0.000 0.852 341 N CB -0.211 38.332 38.487 0.093 0.000 1.003 341 N HN 0.189 nan 8.380 nan 0.000 0.424 342 E N 0.939 121.176 120.200 0.063 0.000 2.058 342 E HA -0.195 4.209 4.350 0.090 0.000 0.194 342 E C 1.849 178.474 176.600 0.041 0.000 0.997 342 E CA 0.875 57.294 56.400 0.032 0.000 0.801 342 E CB -0.268 29.428 29.700 -0.006 0.000 0.746 342 E HN 0.389 nan 8.360 nan 0.000 0.450 343 E N 1.003 121.244 120.200 0.068 0.000 2.085 343 E HA -0.144 4.260 4.350 0.090 0.000 0.194 343 E C 1.876 178.530 176.600 0.089 0.000 0.994 343 E CA 1.521 57.981 56.400 0.101 0.000 0.801 343 E CB -0.326 29.518 29.700 0.239 0.000 0.743 343 E HN 0.196 nan 8.360 nan 0.000 0.453 344 A N 0.842 123.714 122.820 0.088 0.000 1.865 344 A HA -0.245 4.129 4.320 0.090 0.000 0.217 344 A C 2.133 179.733 177.584 0.028 0.000 1.191 344 A CA 2.063 54.127 52.037 0.044 0.000 0.623 344 A CB -0.548 18.481 19.000 0.048 0.000 0.826 344 A HN 0.240 nan 8.150 nan 0.000 0.444 345 K N -0.454 119.968 120.400 0.037 0.000 2.057 345 K HA -0.177 4.197 4.320 0.090 0.000 0.207 345 K C 2.258 178.880 176.600 0.036 0.000 1.049 345 K CA 1.626 57.932 56.287 0.033 0.000 0.931 345 K CB -0.162 32.358 32.500 0.034 0.000 0.714 345 K HN 0.537 nan 8.250 nan 0.000 0.440 346 K N 1.416 121.837 120.400 0.036 0.000 2.026 346 K HA -0.136 4.238 4.320 0.090 0.000 0.208 346 K C 2.091 178.715 176.600 0.040 0.000 1.048 346 K CA 1.125 57.432 56.287 0.034 0.000 0.929 346 K CB -0.089 32.428 32.500 0.029 0.000 0.713 346 K HN 0.058 nan 8.250 nan 0.000 0.439 347 L N 1.039 122.287 121.223 0.042 0.000 2.079 347 L HA -0.204 4.190 4.340 0.090 0.000 0.210 347 L C 2.454 179.360 176.870 0.060 0.000 1.081 347 L CA 1.023 55.888 54.840 0.042 0.000 0.752 347 L CB -0.311 41.765 42.059 0.029 0.000 0.896 347 L HN 0.284 nan 8.230 nan 0.000 0.433 348 L N -0.890 120.374 121.223 0.069 0.000 2.156 348 L HA -0.138 4.255 4.340 0.090 0.000 0.208 348 L C 2.812 179.807 176.870 0.209 0.000 1.095 348 L CA 0.885 55.820 54.840 0.159 0.000 0.770 348 L CB -0.609 41.487 42.059 0.061 0.000 0.914 348 L HN 0.250 nan 8.230 nan 0.000 0.439 349 A N 0.184 123.068 122.820 0.107 0.000 1.873 349 A HA -0.214 4.160 4.320 0.090 0.000 0.215 349 A C 2.096 179.703 177.584 0.037 0.000 1.186 349 A CA 1.486 53.566 52.037 0.070 0.000 0.616 349 A CB -0.401 18.626 19.000 0.044 0.000 0.823 349 A HN 0.407 nan 8.150 nan 0.000 0.442 350 E N -0.253 119.969 120.200 0.036 0.000 2.153 350 E HA -0.107 4.297 4.350 0.090 0.000 0.194 350 E C 1.983 178.580 176.600 -0.004 0.000 0.988 350 E CA 0.891 57.298 56.400 0.012 0.000 0.811 350 E CB -0.257 29.454 29.700 0.018 0.000 0.746 350 E HN 0.610 nan 8.360 nan 0.000 0.466 351 A N 0.080 122.920 122.820 0.032 0.000 2.239 351 A HA 0.170 4.544 4.320 0.090 0.000 0.209 351 A C 1.720 179.167 177.584 -0.228 0.000 1.171 351 A CA 0.961 52.995 52.037 -0.004 0.000 0.768 351 A CB -0.316 18.791 19.000 0.177 0.000 0.790 351 A HN 0.362 nan 8.150 nan 0.000 0.478 352 G N -2.461 106.206 108.800 -0.222 0.000 2.159 352 G HA2 -0.208 3.806 3.960 0.090 0.000 0.227 352 G HA3 -0.208 3.806 3.960 0.090 0.000 0.227 352 G C -0.080 174.540 174.900 -0.466 0.000 0.986 352 G CA -0.059 44.831 45.100 -0.349 0.000 0.651 352 G HN 0.283 nan 8.290 nan 0.000 0.523 353 F N 2.005 121.931 119.950 -0.041 0.000 2.399 353 F HA 0.634 5.216 4.527 0.090 0.000 0.342 353 F C 1.156 176.942 175.800 -0.023 0.000 1.106 353 F CA 0.623 58.602 58.000 -0.035 0.000 1.196 353 F CB 1.652 40.628 39.000 -0.040 0.000 1.163 353 F HN 0.285 nan 8.300 nan 0.000 0.547 354 T N -1.193 113.459 114.554 0.163 0.000 2.812 354 T HA 0.642 5.046 4.350 0.090 0.000 0.294 354 T C 0.609 175.358 174.700 0.083 0.000 1.159 354 T CA -0.361 61.791 62.100 0.087 0.000 1.008 354 T CB 1.383 70.271 68.868 0.033 0.000 1.289 354 T HN 0.543 nan 8.240 nan 0.000 0.514 355 A N 0.128 122.979 122.820 0.052 0.000 1.972 355 A HA -0.041 4.333 4.320 0.090 0.000 0.219 355 A C 1.944 179.552 177.584 0.040 0.000 1.169 355 A CA 1.868 53.930 52.037 0.042 0.000 0.635 355 A CB -1.052 17.966 19.000 0.029 0.000 0.810 355 A HN 0.920 nan 8.150 nan 0.000 0.446 356 D N -0.048 120.372 120.400 0.034 0.000 2.234 356 D HA -0.049 4.645 4.640 0.090 0.000 0.205 356 D C 0.240 176.562 176.300 0.036 0.000 0.962 356 D CA 0.988 55.004 54.000 0.027 0.000 0.855 356 D CB 0.076 40.885 40.800 0.014 0.000 0.951 356 D HN 0.668 nan 8.370 nan 0.000 0.500 357 K N 0.874 121.307 120.400 0.056 0.000 2.920 357 K HA 0.356 4.730 4.320 0.090 0.000 0.175 357 K C -2.720 173.994 176.600 0.190 0.000 1.099 357 K CA -1.464 54.872 56.287 0.081 0.000 0.939 357 K CB 2.061 34.579 32.500 0.030 0.000 1.148 357 K HN -0.080 nan 8.250 nan 0.000 0.613 358 P HA 0.051 nan 4.420 nan 0.000 0.275 358 P C -0.566 176.821 177.300 0.146 0.000 1.266 358 P CA -0.772 62.423 63.100 0.158 0.000 0.793 358 P CB 0.752 32.484 31.700 0.054 0.000 1.074 359 L N 0.756 121.905 121.223 -0.124 0.000 2.265 359 L HA 0.441 4.835 4.340 0.090 0.000 0.288 359 L C -0.622 176.210 176.870 -0.063 0.000 1.058 359 L CA 0.639 55.286 54.840 -0.321 0.000 0.809 359 L CB 0.095 41.674 42.059 -0.800 0.000 1.179 359 L HN 0.297 nan 8.230 nan 0.000 0.429 360 T N 6.450 121.035 114.554 0.052 0.000 2.881 360 T HA 0.764 5.168 4.350 0.090 0.000 0.290 360 T C -0.897 173.913 174.700 0.183 0.000 1.000 360 T CA -0.171 61.936 62.100 0.011 0.000 0.978 360 T CB 1.073 69.945 68.868 0.006 0.000 0.997 360 T HN 0.516 nan 8.240 nan 0.000 0.443 361 F N -0.807 119.191 119.950 0.081 0.000 2.877 361 F HA 0.687 5.268 4.527 0.090 0.000 0.319 361 F C -1.573 174.305 175.800 0.130 0.000 1.174 361 F CA -1.372 56.718 58.000 0.151 0.000 0.903 361 F CB 0.668 39.865 39.000 0.327 0.000 1.357 361 F HN 0.237 nan 8.300 nan 0.000 0.472 362 D N 1.570 122.203 120.400 0.388 0.000 2.225 362 D HA 0.454 5.148 4.640 0.090 0.000 0.249 362 D C -1.203 175.320 176.300 0.372 0.000 1.052 362 D CA -0.080 54.078 54.000 0.264 0.000 0.909 362 D CB 2.430 43.371 40.800 0.235 0.000 1.186 362 D HN 0.542 nan 8.370 nan 0.000 0.431 363 L N 2.920 124.305 121.223 0.270 0.000 2.353 363 L HA 0.322 4.716 4.340 0.090 0.000 0.270 363 L C -1.433 175.647 176.870 0.349 0.000 1.003 363 L CA -0.781 54.265 54.840 0.343 0.000 0.862 363 L CB 1.076 43.299 42.059 0.273 0.000 1.221 363 L HN 0.211 nan 8.230 nan 0.000 0.430 364 L N 6.461 127.895 121.223 0.352 0.000 2.312 364 L HA 0.660 5.054 4.340 0.090 0.000 0.281 364 L C -1.043 176.052 176.870 0.375 0.000 1.070 364 L CA -0.034 54.984 54.840 0.296 0.000 0.805 364 L CB 1.009 43.218 42.059 0.250 0.000 1.174 364 L HN 0.633 nan 8.230 nan 0.000 0.434 365 Y N 2.465 122.792 120.300 0.045 0.000 2.597 365 Y HA 0.555 5.159 4.550 0.089 0.000 0.340 365 Y C -1.006 174.518 175.900 -0.627 0.000 1.097 365 Y CA -1.571 56.362 58.100 -0.277 0.000 1.037 365 Y CB 0.753 39.175 38.460 -0.063 0.000 1.305 365 Y HN 0.704 nan 8.280 nan 0.000 0.463 366 N N 0.785 118.878 118.700 -1.012 0.000 2.488 366 N HA 0.099 4.893 4.740 0.090 0.000 0.274 366 N C -0.613 174.849 175.510 -0.081 0.000 1.111 366 N CA -0.265 52.401 53.050 -0.639 0.000 0.974 366 N CB 1.189 39.438 38.487 -0.396 0.000 1.089 366 N HN 0.793 nan 8.380 nan 0.000 0.465 367 T N 1.393 115.877 114.554 -0.116 0.000 2.656 367 T HA 0.054 4.458 4.350 0.090 0.000 0.258 367 T C 0.308 175.095 174.700 0.145 0.000 1.020 367 T CA 0.669 62.785 62.100 0.027 0.000 1.191 367 T CB -0.487 68.378 68.868 -0.005 0.000 1.004 367 T HN 0.738 nan 8.240 nan 0.000 0.498 368 S N 1.694 117.539 115.700 0.242 0.000 2.608 368 S HA 0.186 4.710 4.470 0.090 0.000 0.285 368 S C 0.286 174.933 174.600 0.079 0.000 1.108 368 S CA -0.783 57.488 58.200 0.118 0.000 0.858 368 S CB 1.549 64.805 63.200 0.094 0.000 1.077 368 S HN 0.585 nan 8.310 nan 0.000 0.450 369 D N 1.566 121.963 120.400 -0.006 0.000 2.123 369 D HA -0.061 4.633 4.640 0.090 0.000 0.200 369 D C 1.876 178.126 176.300 -0.083 0.000 0.976 369 D CA 1.526 55.511 54.000 -0.025 0.000 0.831 369 D CB -0.003 40.782 40.800 -0.025 0.000 0.974 369 D HN 0.454 nan 8.370 nan 0.000 0.469 370 L N 1.125 122.259 121.223 -0.147 0.000 1.989 370 L HA -0.182 4.212 4.340 0.090 0.000 0.211 370 L C 2.300 179.065 176.870 -0.174 0.000 1.071 370 L CA 1.913 56.632 54.840 -0.202 0.000 0.749 370 L CB -0.955 40.931 42.059 -0.288 0.000 0.890 370 L HN 0.124 nan 8.230 nan 0.000 0.431 371 H N -0.155 118.906 119.070 -0.015 0.000 2.389 371 H HA -0.147 4.463 4.556 0.089 0.000 0.299 371 H C 2.191 177.262 175.328 -0.430 0.000 1.081 371 H CA 1.619 57.623 56.048 -0.074 0.000 1.345 371 H CB -0.269 29.528 29.762 0.059 0.000 1.393 371 H HN 0.465 nan 8.280 nan 0.000 0.520 372 K N 1.593 121.751 120.400 -0.404 0.000 2.026 372 K HA -0.135 4.239 4.320 0.090 0.000 0.208 372 K C 2.037 178.474 176.600 -0.272 0.000 1.048 372 K CA 1.323 57.276 56.287 -0.558 0.000 0.929 372 K CB 0.122 32.538 32.500 -0.141 0.000 0.713 372 K HN 0.110 nan 8.250 nan 0.000 0.439 373 K N 0.539 120.846 120.400 -0.155 0.000 2.103 373 K HA -0.131 4.243 4.320 0.090 0.000 0.207 373 K C 2.183 178.716 176.600 -0.112 0.000 1.048 373 K CA 1.524 57.744 56.287 -0.112 0.000 0.930 373 K CB -0.150 32.295 32.500 -0.091 0.000 0.716 373 K HN 0.199 nan 8.250 nan 0.000 0.444 374 L N 0.281 121.445 121.223 -0.098 0.000 2.056 374 L HA -0.156 4.238 4.340 0.090 0.000 0.207 374 L C 2.573 179.413 176.870 -0.050 0.000 1.078 374 L CA 1.002 55.808 54.840 -0.056 0.000 0.749 374 L CB -0.508 41.547 42.059 -0.006 0.000 0.901 374 L HN 0.201 nan 8.230 nan 0.000 0.433 375 A N 0.205 122.973 122.820 -0.087 0.000 1.933 375 A HA -0.168 4.206 4.320 0.090 0.000 0.218 375 A C 2.202 179.699 177.584 -0.144 0.000 1.175 375 A CA 1.391 53.359 52.037 -0.115 0.000 0.628 375 A CB -0.603 18.275 19.000 -0.203 0.000 0.814 375 A HN 0.343 nan 8.150 nan 0.000 0.444 376 I N -0.313 120.176 120.570 -0.134 0.000 2.226 376 I HA -0.281 3.943 4.170 0.090 0.000 0.245 376 I C 2.976 179.028 176.117 -0.108 0.000 1.100 376 I CA 1.044 62.286 61.300 -0.097 0.000 1.374 376 I CB -0.304 37.650 38.000 -0.076 0.000 1.057 376 I HN 0.365 nan 8.210 nan 0.000 0.413 377 A N 0.308 123.057 122.820 -0.119 0.000 1.902 377 A HA -0.151 4.223 4.320 0.090 0.000 0.217 377 A C 2.418 179.887 177.584 -0.191 0.000 1.181 377 A CA 1.714 53.675 52.037 -0.125 0.000 0.623 377 A CB -0.946 17.987 19.000 -0.111 0.000 0.818 377 A HN 0.239 nan 8.150 nan 0.000 0.443 378 V N -0.150 119.594 119.914 -0.282 0.000 2.343 378 V HA -0.238 3.935 4.120 0.090 0.000 0.247 378 V C 3.053 178.857 176.094 -0.482 0.000 1.051 378 V CA 1.886 63.856 62.300 -0.550 0.000 1.036 378 V CB -1.213 30.113 31.823 -0.828 0.000 0.654 378 V HN 0.621 nan 8.190 nan 0.000 0.451 379 A N -0.590 122.078 122.820 -0.254 0.000 1.902 379 A HA -0.251 4.123 4.320 0.090 0.000 0.217 379 A C 2.576 180.139 177.584 -0.035 0.000 1.181 379 A CA 2.330 54.317 52.037 -0.083 0.000 0.623 379 A CB -0.819 18.145 19.000 -0.060 0.000 0.818 379 A HN 0.498 nan 8.150 nan 0.000 0.443 380 S N -0.530 115.129 115.700 -0.068 0.000 2.368 380 S HA -0.108 4.416 4.470 0.090 0.000 0.225 380 S C 1.910 176.497 174.600 -0.022 0.000 1.030 380 S CA 1.428 59.606 58.200 -0.037 0.000 0.999 380 S CB -0.507 62.664 63.200 -0.048 0.000 0.844 380 S HN 0.470 nan 8.310 nan 0.000 0.459 381 I N -0.067 120.459 120.570 -0.073 0.000 2.252 381 I HA -0.127 4.097 4.170 0.090 0.000 0.245 381 I C 2.164 178.328 176.117 0.077 0.000 1.102 381 I CA 0.936 62.210 61.300 -0.044 0.000 1.385 381 I CB -0.339 37.575 38.000 -0.143 0.000 1.064 381 I HN 0.405 nan 8.210 nan 0.000 0.414 382 W N 1.495 122.775 121.300 -0.032 0.000 2.388 382 W HA -0.164 4.550 4.660 0.090 0.000 0.294 382 W C 2.654 179.155 176.519 -0.031 0.000 1.212 382 W CA 1.023 58.353 57.345 -0.025 0.000 1.271 382 W CB -0.750 28.693 29.460 -0.028 0.000 1.126 382 W HN 0.095 nan 8.180 nan 0.000 0.535 383 K N 1.081 121.587 120.400 0.178 0.000 2.001 383 K HA -0.168 4.206 4.320 0.090 0.000 0.208 383 K C 2.039 178.681 176.600 0.069 0.000 1.048 383 K CA 1.758 58.096 56.287 0.085 0.000 0.932 383 K CB -0.650 31.875 32.500 0.042 0.000 0.715 383 K HN -0.185 nan 8.250 nan 0.000 0.437 384 K N -0.107 120.330 120.400 0.063 0.000 2.057 384 K HA -0.091 4.283 4.320 0.090 0.000 0.206 384 K C 1.424 178.062 176.600 0.062 0.000 1.050 384 K CA 1.614 57.931 56.287 0.049 0.000 0.935 384 K CB -0.097 32.424 32.500 0.034 0.000 0.715 384 K HN 0.176 nan 8.250 nan 0.000 0.439 385 N N 0.223 118.978 118.700 0.093 0.000 2.376 385 N HA -0.069 4.725 4.740 0.090 0.000 0.177 385 N C 1.189 176.757 175.510 0.097 0.000 1.024 385 N CA 0.610 53.720 53.050 0.100 0.000 0.893 385 N CB 0.264 38.833 38.487 0.137 0.000 0.980 385 N HN 0.114 nan 8.380 nan 0.000 0.439 386 L N -1.458 119.827 121.223 0.103 0.000 3.174 386 L HA 0.422 4.816 4.340 0.090 0.000 0.283 386 L C 0.683 177.567 176.870 0.024 0.000 1.187 386 L CA 0.428 55.300 54.840 0.053 0.000 1.018 386 L CB 0.123 42.203 42.059 0.035 0.000 1.433 386 L HN 0.176 nan 8.230 nan 0.000 0.593 387 G N 0.800 109.622 108.800 0.036 0.000 2.176 387 G HA2 -0.209 3.805 3.960 0.090 0.000 0.252 387 G HA3 -0.209 3.805 3.960 0.090 0.000 0.252 387 G C 0.155 175.049 174.900 -0.008 0.000 1.024 387 G CA 0.447 45.557 45.100 0.018 0.000 0.755 387 G HN 0.771 nan 8.290 nan 0.000 0.507 388 V N -2.645 117.262 119.914 -0.011 0.000 2.617 388 V HA 0.808 4.982 4.120 0.090 0.000 0.298 388 V C -0.028 176.027 176.094 -0.065 0.000 1.048 388 V CA -1.738 60.525 62.300 -0.062 0.000 0.964 388 V CB 1.899 33.665 31.823 -0.096 0.000 1.004 388 V HN 0.199 nan 8.190 nan 0.000 0.466 389 N N 2.322 120.942 118.700 -0.134 0.000 2.362 389 N HA 0.711 5.505 4.740 0.090 0.000 0.298 389 N C -0.684 174.636 175.510 -0.317 0.000 1.048 389 N CA -0.307 52.656 53.050 -0.145 0.000 0.858 389 N CB 2.222 40.656 38.487 -0.087 0.000 1.218 389 N HN 0.993 nan 8.380 nan 0.000 0.488 390 V N -0.391 119.367 119.914 -0.260 0.000 2.876 390 V HA 0.608 4.782 4.120 0.090 0.000 0.312 390 V C -0.629 175.383 176.094 -0.137 0.000 1.085 390 V CA -1.075 61.005 62.300 -0.366 0.000 0.945 390 V CB 1.900 33.506 31.823 -0.362 0.000 1.017 390 V HN 0.496 nan 8.190 nan 0.000 0.428 391 N N 3.408 122.059 118.700 -0.082 0.000 2.457 391 N HA 0.633 5.427 4.740 0.090 0.000 0.250 391 N C -0.936 174.616 175.510 0.070 0.000 0.982 391 N CA -0.447 52.608 53.050 0.009 0.000 0.941 391 N CB 1.472 39.977 38.487 0.031 0.000 1.120 391 N HN 0.652 nan 8.380 nan 0.000 0.505 392 L N 2.165 123.446 121.223 0.097 0.000 2.397 392 L HA 0.258 4.652 4.340 0.090 0.000 0.271 392 L C 0.162 177.136 176.870 0.173 0.000 1.148 392 L CA 0.461 55.417 54.840 0.193 0.000 0.825 392 L CB 0.421 42.614 42.059 0.223 0.000 1.117 392 L HN 0.539 nan 8.230 nan 0.000 0.456 393 E N 2.768 123.067 120.200 0.165 0.000 2.278 393 E HA 0.319 4.723 4.350 0.090 0.000 0.272 393 E C -1.254 175.181 176.600 -0.274 0.000 0.890 393 E CA -0.819 55.587 56.400 0.011 0.000 0.770 393 E CB 1.741 31.467 29.700 0.043 0.000 1.212 393 E HN 0.578 nan 8.360 nan 0.000 0.415 394 N N 2.591 121.050 118.700 -0.402 0.000 2.417 394 N HA 0.310 5.104 4.740 0.090 0.000 0.300 394 N C -0.753 174.560 175.510 -0.328 0.000 1.102 394 N CA -0.607 51.990 53.050 -0.756 0.000 0.886 394 N CB 2.147 40.190 38.487 -0.740 0.000 1.203 394 N HN 0.439 nan 8.380 nan 0.000 0.496 395 Q N -0.075 119.552 119.800 -0.288 0.000 2.389 395 Q HA 0.205 4.599 4.340 0.090 0.000 0.277 395 Q C -1.044 174.927 176.000 -0.048 0.000 1.082 395 Q CA -0.753 54.997 55.803 -0.089 0.000 0.810 395 Q CB 2.760 31.520 28.738 0.036 0.000 1.374 395 Q HN 0.652 nan 8.270 nan 0.000 0.422 396 E N 1.644 121.857 120.200 0.021 0.000 2.415 396 E HA -0.122 4.282 4.350 0.090 0.000 0.262 396 E C 0.292 177.005 176.600 0.188 0.000 1.038 396 E CA 0.062 56.513 56.400 0.084 0.000 0.921 396 E CB 0.562 30.309 29.700 0.077 0.000 0.950 396 E HN 0.739 nan 8.360 nan 0.000 0.438 397 W N 5.532 126.845 121.300 0.022 0.000 2.290 397 W HA -0.366 4.349 4.660 0.091 0.000 0.328 397 W C 1.858 178.466 176.519 0.148 0.000 1.272 397 W CA 2.359 59.763 57.345 0.098 0.000 1.262 397 W CB -0.079 29.410 29.460 0.049 0.000 1.151 397 W HN 0.714 nan 8.180 nan 0.000 0.473 398 K N -0.460 119.995 120.400 0.092 0.000 2.063 398 K HA -0.175 4.199 4.320 0.090 0.000 0.208 398 K C 1.787 178.343 176.600 -0.072 0.000 1.048 398 K CA 2.317 58.562 56.287 -0.070 0.000 0.928 398 K CB -1.095 31.430 32.500 0.042 0.000 0.713 398 K HN -0.037 nan 8.250 nan 0.000 0.442 399 T N 0.913 115.473 114.554 0.010 0.000 2.777 399 T HA -0.131 4.273 4.350 0.090 0.000 0.266 399 T C 1.367 176.064 174.700 -0.004 0.000 1.040 399 T CA 1.297 63.400 62.100 0.006 0.000 1.141 399 T CB -0.433 68.455 68.868 0.034 0.000 0.868 399 T HN 0.324 nan 8.240 nan 0.000 0.444 400 F N 2.079 121.935 119.950 -0.157 0.000 2.091 400 F HA -0.095 4.485 4.527 0.089 0.000 0.299 400 F C 1.887 177.501 175.800 -0.310 0.000 1.103 400 F CA 1.149 59.021 58.000 -0.214 0.000 1.228 400 F CB -0.621 38.277 39.000 -0.170 0.000 0.984 400 F HN 0.065 nan 8.300 nan 0.000 0.477 401 L N -0.190 120.744 121.223 -0.482 0.000 2.056 401 L HA -0.199 4.195 4.340 0.090 0.000 0.207 401 L C 2.306 179.023 176.870 -0.255 0.000 1.078 401 L CA 1.726 56.238 54.840 -0.547 0.000 0.749 401 L CB -0.964 40.772 42.059 -0.538 0.000 0.901 401 L HN 0.164 nan 8.230 nan 0.000 0.433 402 D N -0.103 120.203 120.400 -0.157 0.000 2.117 402 D HA -0.169 4.525 4.640 0.090 0.000 0.197 402 D C 2.008 178.274 176.300 -0.056 0.000 0.987 402 D CA 1.719 55.689 54.000 -0.050 0.000 0.829 402 D CB 0.074 40.847 40.800 -0.044 0.000 0.961 402 D HN 0.114 nan 8.370 nan 0.000 0.460 403 T N 0.073 114.550 114.554 -0.127 0.000 2.720 403 T HA -0.138 4.266 4.350 0.090 0.000 0.268 403 T C 2.100 176.703 174.700 -0.162 0.000 1.037 403 T CA 1.296 63.332 62.100 -0.107 0.000 1.144 403 T CB -0.145 68.654 68.868 -0.115 0.000 0.864 403 T HN 0.206 nan 8.240 nan 0.000 0.444 404 R N -0.043 120.175 120.500 -0.469 0.000 2.081 404 R HA -0.050 4.344 4.340 0.090 0.000 0.235 404 R C 2.502 178.731 176.300 -0.118 0.000 1.131 404 R CA 1.156 56.896 56.100 -0.600 0.000 0.960 404 R CB -0.313 29.405 30.300 -0.970 0.000 0.856 404 R HN 0.517 nan 8.270 nan 0.000 0.436 405 H N 0.709 119.734 119.070 -0.075 0.000 2.389 405 H HA -0.079 4.530 4.556 0.089 0.000 0.299 405 H C 1.907 177.322 175.328 0.146 0.000 1.081 405 H CA 1.323 57.393 56.048 0.036 0.000 1.345 405 H CB 0.147 29.878 29.762 -0.051 0.000 1.393 405 H HN 0.365 nan 8.280 nan 0.000 0.520 406 Q N -0.331 119.576 119.800 0.179 0.000 2.364 406 Q HA 0.001 4.395 4.340 0.090 0.000 0.207 406 Q C 1.230 177.259 176.000 0.048 0.000 0.970 406 Q CA 0.613 56.481 55.803 0.108 0.000 0.888 406 Q CB 0.371 29.146 28.738 0.063 0.000 0.951 406 Q HN 0.615 nan 8.270 nan 0.000 0.469 407 G N 1.523 110.384 108.800 0.101 0.000 2.147 407 G HA2 -0.271 3.743 3.960 0.090 0.000 0.244 407 G HA3 -0.271 3.743 3.960 0.090 0.000 0.244 407 G C 0.353 175.237 174.900 -0.027 0.000 1.005 407 G CA 0.560 45.562 45.100 -0.163 0.000 0.713 407 G HN 0.401 nan 8.290 nan 0.000 0.515 408 T N -0.987 113.668 114.554 0.169 0.000 3.591 408 T HA 0.607 5.010 4.350 0.090 0.000 0.232 408 T C 0.008 174.844 174.700 0.226 0.000 1.116 408 T CA 0.100 62.267 62.100 0.111 0.000 1.063 408 T CB -0.652 68.261 68.868 0.076 0.000 1.227 408 T HN 1.548 nan 8.240 nan 0.000 0.685 409 F N -1.867 118.048 119.950 -0.058 0.000 2.779 409 F HA 0.712 5.293 4.527 0.090 0.000 0.316 409 F C -0.814 174.942 175.800 -0.073 0.000 1.164 409 F CA -1.385 56.592 58.000 -0.039 0.000 0.924 409 F CB 0.626 39.595 39.000 -0.052 0.000 1.348 409 F HN -0.147 nan 8.300 nan 0.000 0.467 410 D N 0.460 120.837 120.400 -0.038 0.000 2.845 410 D HA 0.297 4.991 4.640 0.090 0.000 0.272 410 D C -0.317 175.622 176.300 -0.601 0.000 1.275 410 D CA 1.155 54.905 54.000 -0.417 0.000 1.029 410 D CB 0.610 41.367 40.800 -0.072 0.000 1.131 410 D HN 0.245 nan 8.370 nan 0.000 0.423 411 V N 0.335 120.217 119.914 -0.054 0.000 2.789 411 V HA 0.772 4.946 4.120 0.090 0.000 0.311 411 V C -0.790 175.549 176.094 0.408 0.000 1.073 411 V CA -0.936 61.438 62.300 0.123 0.000 0.921 411 V CB 1.945 33.818 31.823 0.083 0.000 1.009 411 V HN 0.322 nan 8.190 nan 0.000 0.426 412 A N 3.673 126.711 122.820 0.364 0.000 2.449 412 A HA 0.860 5.234 4.320 0.090 0.000 0.302 412 A C -0.339 177.379 177.584 0.224 0.000 1.048 412 A CA -0.927 51.253 52.037 0.239 0.000 0.708 412 A CB 1.480 20.349 19.000 -0.218 0.000 1.274 412 A HN 1.037 nan 8.150 nan 0.000 0.410 413 R N 0.824 121.472 120.500 0.247 0.000 2.738 413 R HA 0.693 5.087 4.340 0.090 0.000 0.268 413 R C -0.068 176.014 176.300 -0.364 0.000 1.062 413 R CA 0.515 56.483 56.100 -0.220 0.000 1.158 413 R CB 0.525 30.698 30.300 -0.212 0.000 1.046 413 R HN 1.523 nan 8.270 nan 0.000 0.493 414 A N 0.512 122.820 122.820 -0.853 0.000 2.604 414 A HA 0.697 5.070 4.320 0.090 0.000 0.295 414 A C -1.047 175.975 177.584 -0.936 0.000 1.067 414 A CA -0.428 51.107 52.037 -0.838 0.000 0.683 414 A CB 1.856 20.130 19.000 -1.210 0.000 1.281 414 A HN 0.976 nan 8.150 nan 0.000 0.407 415 G N 0.115 108.691 108.800 -0.374 0.000 2.662 415 G HA2 0.584 4.598 3.960 0.090 0.000 0.302 415 G HA3 0.584 4.598 3.960 0.090 0.000 0.302 415 G C -1.310 173.720 174.900 0.216 0.000 1.389 415 G CA -0.273 44.804 45.100 -0.038 0.000 0.998 415 G HN 0.931 nan 8.290 nan 0.000 0.502 416 W N 2.796 124.163 121.300 0.111 0.000 2.619 416 W HA 0.520 5.236 4.660 0.093 0.000 0.327 416 W C -1.387 174.932 176.519 -0.332 0.000 1.027 416 W CA -0.928 56.358 57.345 -0.098 0.000 1.233 416 W CB 1.931 31.294 29.460 -0.162 0.000 1.370 416 W HN 0.494 nan 8.180 nan 0.000 0.453 417 c N 4.400 122.419 118.600 -0.969 0.000 2.382 417 c HA 0.667 5.291 4.570 0.090 0.000 0.327 417 c C 0.943 174.468 174.090 -0.941 0.000 1.250 417 c CA -0.436 55.414 56.329 -0.798 0.000 1.707 417 c CB 0.555 42.663 42.510 -0.670 0.000 2.272 417 c HN 0.693 nan 8.230 nan 0.000 0.506 418 A N 2.388 124.936 122.820 -0.454 0.000 2.520 418 A HA 0.170 4.544 4.320 0.090 0.000 0.235 418 A C 0.867 178.293 177.584 -0.263 0.000 1.065 418 A CA 0.399 52.249 52.037 -0.312 0.000 0.764 418 A CB 0.209 19.191 19.000 -0.031 0.000 1.002 418 A HN 0.929 nan 8.150 nan 0.000 0.502 419 D N -0.850 119.442 120.400 -0.179 0.000 2.338 419 D HA 0.162 4.856 4.640 0.090 0.000 0.208 419 D C -0.340 176.092 176.300 0.220 0.000 0.997 419 D CA 1.432 55.470 54.000 0.064 0.000 0.880 419 D CB 0.195 41.087 40.800 0.153 0.000 0.980 419 D HN 0.674 nan 8.370 nan 0.000 0.509 420 Y N -1.480 118.854 120.300 0.056 0.000 2.544 420 Y HA 0.472 5.075 4.550 0.087 0.000 0.342 420 Y C -0.666 175.225 175.900 -0.015 0.000 1.062 420 Y CA -1.560 56.551 58.100 0.019 0.000 1.023 420 Y CB 0.435 38.892 38.460 -0.004 0.000 1.308 420 Y HN -0.402 nan 8.280 nan 0.000 0.457 421 N N 3.029 121.772 118.700 0.072 0.000 2.739 421 N HA 0.192 4.986 4.740 0.090 0.000 0.266 421 N C -1.130 174.346 175.510 -0.057 0.000 1.168 421 N CA 0.416 53.453 53.050 -0.021 0.000 1.055 421 N CB -0.203 38.301 38.487 0.030 0.000 1.393 421 N HN 0.772 nan 8.380 nan 0.000 0.514 422 E N 2.412 122.495 120.200 -0.196 0.000 2.400 422 E HA 0.217 4.620 4.350 0.090 0.000 0.285 422 E C -2.372 173.974 176.600 -0.423 0.000 1.005 422 E CA -1.445 54.790 56.400 -0.274 0.000 0.816 422 E CB 1.800 31.329 29.700 -0.284 0.000 1.220 422 E HN 0.078 nan 8.360 nan 0.000 0.426 423 P HA -0.156 nan 4.420 nan 0.000 0.217 423 P C 1.221 178.167 177.300 -0.590 0.000 1.148 423 P CA 2.211 64.931 63.100 -0.634 0.000 0.828 423 P CB 0.041 31.175 31.700 -0.944 0.000 0.783 424 T N -4.273 109.917 114.554 -0.607 0.000 2.929 424 T HA -0.125 4.279 4.350 0.090 0.000 0.271 424 T C 1.989 176.487 174.700 -0.337 0.000 1.085 424 T CA 1.377 63.276 62.100 -0.335 0.000 1.125 424 T CB -1.237 67.595 68.868 -0.061 0.000 0.874 424 T HN 0.008 nan 8.240 nan 0.000 0.494 425 S N -0.148 115.191 115.700 -0.601 0.000 2.400 425 S HA -0.025 4.499 4.470 0.090 0.000 0.232 425 S C 1.319 175.760 174.600 -0.264 0.000 1.025 425 S CA 0.882 58.648 58.200 -0.723 0.000 0.993 425 S CB -0.546 61.977 63.200 -1.128 0.000 0.808 425 S HN 0.581 nan 8.310 nan 0.000 0.478 426 F N 0.832 120.562 119.950 -0.367 0.000 2.222 426 F HA 0.337 4.916 4.527 0.087 0.000 0.285 426 F C 1.958 177.557 175.800 -0.335 0.000 1.068 426 F CA 0.445 58.169 58.000 -0.460 0.000 1.265 426 F CB -0.561 38.043 39.000 -0.660 0.000 1.087 426 F HN 0.086 nan 8.300 nan 0.000 0.511 427 L N 0.164 121.377 121.223 -0.016 0.000 2.127 427 L HA -0.271 4.123 4.340 0.090 0.000 0.211 427 L C 1.939 178.873 176.870 0.107 0.000 1.089 427 L CA 1.063 55.991 54.840 0.147 0.000 0.757 427 L CB -0.752 41.348 42.059 0.068 0.000 0.899 427 L HN 0.168 nan 8.230 nan 0.000 0.434 428 N N -0.400 118.194 118.700 -0.177 0.000 2.289 428 N HA -0.146 4.648 4.740 0.090 0.000 0.184 428 N C 1.908 177.264 175.510 -0.256 0.000 1.016 428 N CA 1.790 54.642 53.050 -0.330 0.000 0.872 428 N CB -0.433 37.423 38.487 -1.050 0.000 0.973 428 N HN 0.478 nan 8.380 nan 0.000 0.433 429 T N -2.353 112.013 114.554 -0.312 0.000 3.072 429 T HA 0.044 4.448 4.350 0.090 0.000 0.266 429 T C 1.433 176.005 174.700 -0.213 0.000 1.127 429 T CA 0.565 62.476 62.100 -0.315 0.000 1.107 429 T CB -0.003 68.402 68.868 -0.771 0.000 0.910 429 T HN -0.027 nan 8.240 nan 0.000 0.513 430 M N 0.331 119.863 119.600 -0.113 0.000 2.428 430 M HA 0.371 4.905 4.480 0.090 0.000 0.239 430 M C -0.121 176.192 176.300 0.022 0.000 1.121 430 M CA -0.289 54.893 55.300 -0.197 0.000 1.019 430 M CB -0.613 31.619 32.600 -0.614 0.000 1.485 430 M HN 0.230 nan 8.290 nan 0.000 0.484 431 L N 1.441 122.773 121.223 0.182 0.000 2.485 431 L HA 0.004 4.398 4.340 0.090 0.000 0.275 431 L C 1.844 178.772 176.870 0.098 0.000 1.207 431 L CA 0.564 55.546 54.840 0.237 0.000 0.855 431 L CB 0.538 42.724 42.059 0.211 0.000 1.114 431 L HN 0.396 nan 8.230 nan 0.000 0.485 432 S N 1.515 117.255 115.700 0.067 0.000 2.380 432 S HA -0.211 4.313 4.470 0.090 0.000 0.229 432 S C 0.953 175.555 174.600 0.005 0.000 1.043 432 S CA 1.350 59.545 58.200 -0.009 0.000 1.038 432 S CB -0.408 62.776 63.200 -0.027 0.000 0.872 432 S HN 0.770 nan 8.310 nan 0.000 0.456 433 D N 0.916 121.337 120.400 0.035 0.000 2.342 433 D HA 0.216 4.910 4.640 0.090 0.000 0.221 433 D C 0.351 176.673 176.300 0.038 0.000 1.101 433 D CA -0.051 53.968 54.000 0.031 0.000 0.837 433 D CB -0.327 40.495 40.800 0.037 0.000 0.938 433 D HN 0.352 nan 8.370 nan 0.000 0.508 434 S N 0.366 116.097 115.700 0.052 0.000 2.533 434 S HA 0.121 4.645 4.470 0.090 0.000 0.282 434 S C 1.557 176.162 174.600 0.009 0.000 1.304 434 S CA 0.050 58.294 58.200 0.075 0.000 1.063 434 S CB 0.737 64.003 63.200 0.110 0.000 0.881 434 S HN 0.290 nan 8.310 nan 0.000 0.493 435 S N 4.070 119.765 115.700 -0.008 0.000 2.469 435 S HA -0.108 4.416 4.470 0.090 0.000 0.238 435 S C 0.992 175.586 174.600 -0.009 0.000 0.998 435 S CA 1.236 59.419 58.200 -0.029 0.000 0.957 435 S CB -0.608 62.550 63.200 -0.070 0.000 0.764 435 S HN 0.863 nan 8.310 nan 0.000 0.514 436 N N 1.615 120.280 118.700 -0.058 0.000 2.336 436 N HA 0.128 4.922 4.740 0.090 0.000 0.189 436 N C 0.099 175.474 175.510 -0.225 0.000 1.113 436 N CA -0.037 52.936 53.050 -0.129 0.000 0.858 436 N CB -0.069 38.254 38.487 -0.273 0.000 0.970 436 N HN 0.245 nan 8.380 nan 0.000 0.471 437 N N 1.302 119.881 118.700 -0.201 0.000 2.671 437 N HA -0.004 4.790 4.740 0.090 0.000 0.274 437 N C 0.338 175.569 175.510 -0.464 0.000 1.188 437 N CA 0.225 53.104 53.050 -0.285 0.000 1.065 437 N CB 0.185 38.557 38.487 -0.191 0.000 1.415 437 N HN 0.204 nan 8.380 nan 0.000 0.511 438 T N -1.328 112.940 114.554 -0.476 0.000 3.129 438 T HA 0.169 4.573 4.350 0.090 0.000 0.251 438 T C 1.511 176.055 174.700 -0.260 0.000 1.117 438 T CA 0.261 62.030 62.100 -0.552 0.000 1.034 438 T CB 0.230 68.758 68.868 -0.567 0.000 0.968 438 T HN 0.279 nan 8.240 nan 0.000 0.526 439 A N 1.212 123.899 122.820 -0.221 0.000 2.119 439 A HA 0.066 4.440 4.320 0.090 0.000 0.216 439 A C 0.950 178.554 177.584 0.033 0.000 1.152 439 A CA 0.295 52.309 52.037 -0.037 0.000 0.708 439 A CB -0.770 18.147 19.000 -0.140 0.000 0.805 439 A HN 0.722 nan 8.150 nan 0.000 0.460 440 H N -3.187 115.870 119.070 -0.022 0.000 2.791 440 H HA -0.229 4.381 4.556 0.090 0.000 0.302 440 H C -0.494 174.832 175.328 -0.004 0.000 1.198 440 H CA 1.134 57.166 56.048 -0.027 0.000 1.145 440 H CB -2.067 27.662 29.762 -0.056 0.000 1.385 440 H HN 0.703 nan 8.280 nan 0.000 0.409 441 Y N 1.609 121.840 120.300 -0.114 0.000 2.313 441 Y HA 0.415 5.019 4.550 0.090 0.000 0.332 441 Y C -0.141 175.687 175.900 -0.120 0.000 1.071 441 Y CA -0.414 57.602 58.100 -0.140 0.000 1.169 441 Y CB 0.870 39.182 38.460 -0.246 0.000 1.192 441 Y HN 0.042 nan 8.280 nan 0.000 0.487 442 K N 4.800 124.852 120.400 -0.579 0.000 2.640 442 K HA 0.353 4.727 4.320 0.090 0.000 0.245 442 K C -1.375 174.881 176.600 -0.574 0.000 0.962 442 K CA -0.585 55.429 56.287 -0.455 0.000 0.896 442 K CB 1.616 33.999 32.500 -0.195 0.000 1.147 442 K HN 0.519 nan 8.250 nan 0.000 0.445 443 S N 3.543 118.896 115.700 -0.578 0.000 2.756 443 S HA 0.368 4.892 4.470 0.090 0.000 0.303 443 S C -2.221 172.352 174.600 -0.044 0.000 1.135 443 S CA -1.746 56.261 58.200 -0.322 0.000 1.066 443 S CB 1.030 64.024 63.200 -0.343 0.000 1.008 443 S HN 0.224 nan 8.310 nan 0.000 0.482 444 P HA -0.017 nan 4.420 nan 0.000 0.216 444 P C 1.408 178.738 177.300 0.050 0.000 1.150 444 P CA 1.315 64.425 63.100 0.016 0.000 0.837 444 P CB 0.120 31.820 31.700 0.001 0.000 0.786 445 A N -1.083 121.775 122.820 0.065 0.000 1.902 445 A HA -0.192 4.182 4.320 0.090 0.000 0.217 445 A C 2.131 179.785 177.584 0.116 0.000 1.181 445 A CA 1.343 53.428 52.037 0.081 0.000 0.623 445 A CB -1.815 17.239 19.000 0.090 0.000 0.818 445 A HN 0.154 nan 8.150 nan 0.000 0.443 446 F N 1.354 121.332 119.950 0.046 0.000 2.102 446 F HA -0.195 4.386 4.527 0.089 0.000 0.298 446 F C 1.799 177.641 175.800 0.070 0.000 1.105 446 F CA 2.164 60.219 58.000 0.093 0.000 1.239 446 F CB -0.197 38.915 39.000 0.187 0.000 0.991 446 F HN 0.241 nan 8.300 nan 0.000 0.474 447 D N 0.422 120.929 120.400 0.178 0.000 2.123 447 D HA -0.234 4.460 4.640 0.090 0.000 0.196 447 D C 2.099 178.391 176.300 -0.013 0.000 0.992 447 D CA 1.648 55.699 54.000 0.086 0.000 0.833 447 D CB -0.459 40.406 40.800 0.109 0.000 0.954 447 D HN 0.288 nan 8.370 nan 0.000 0.455 448 K N 0.740 121.136 120.400 -0.006 0.000 2.026 448 K HA -0.079 4.295 4.320 0.090 0.000 0.208 448 K C 2.188 178.755 176.600 -0.054 0.000 1.048 448 K CA 0.790 57.067 56.287 -0.017 0.000 0.929 448 K CB -0.378 32.121 32.500 -0.001 0.000 0.713 448 K HN 0.079 nan 8.250 nan 0.000 0.439 449 L N 0.555 121.717 121.223 -0.102 0.000 2.013 449 L HA -0.212 4.182 4.340 0.090 0.000 0.212 449 L C 2.273 179.062 176.870 -0.136 0.000 1.073 449 L CA 0.909 55.671 54.840 -0.130 0.000 0.753 449 L CB -0.498 41.455 42.059 -0.177 0.000 0.890 449 L HN 0.267 nan 8.230 nan 0.000 0.432 450 I N -0.148 120.302 120.570 -0.200 0.000 2.353 450 I HA -0.163 4.061 4.170 0.090 0.000 0.248 450 I C 2.823 178.946 176.117 0.010 0.000 1.119 450 I CA 1.339 62.587 61.300 -0.087 0.000 1.417 450 I CB -1.583 36.330 38.000 -0.145 0.000 1.078 450 I HN 0.155 nan 8.210 nan 0.000 0.421 451 A N 0.900 123.722 122.820 0.002 0.000 1.908 451 A HA -0.221 4.153 4.320 0.090 0.000 0.218 451 A C 1.935 179.518 177.584 -0.001 0.000 1.181 451 A CA 1.944 53.999 52.037 0.030 0.000 0.627 451 A CB -0.631 18.386 19.000 0.029 0.000 0.818 451 A HN 0.336 nan 8.150 nan 0.000 0.445 452 D N -0.345 120.042 120.400 -0.021 0.000 2.218 452 D HA -0.123 4.571 4.640 0.090 0.000 0.204 452 D C 2.240 178.514 176.300 -0.044 0.000 0.976 452 D CA 1.835 55.814 54.000 -0.034 0.000 0.853 452 D CB -0.623 40.151 40.800 -0.043 0.000 0.939 452 D HN 0.664 nan 8.370 nan 0.000 0.481 453 T N -1.420 113.110 114.554 -0.041 0.000 2.881 453 T HA -0.100 4.304 4.350 0.090 0.000 0.270 453 T C 1.850 176.544 174.700 -0.010 0.000 1.068 453 T CA 0.664 62.728 62.100 -0.059 0.000 1.131 453 T CB -0.276 68.573 68.868 -0.032 0.000 0.871 453 T HN 0.171 nan 8.240 nan 0.000 0.479 454 L N -0.595 120.623 121.223 -0.008 0.000 2.628 454 L HA 0.353 4.747 4.340 0.090 0.000 0.229 454 L C 2.195 179.035 176.870 -0.051 0.000 1.137 454 L CA 0.211 55.026 54.840 -0.041 0.000 0.909 454 L CB 0.023 41.993 42.059 -0.149 0.000 1.137 454 L HN 0.220 nan 8.230 nan 0.000 0.470 455 K N -0.223 120.154 120.400 -0.038 0.000 2.352 455 K HA 0.081 4.455 4.320 0.090 0.000 0.194 455 K C 0.460 177.048 176.600 -0.020 0.000 1.038 455 K CA 0.103 56.373 56.287 -0.029 0.000 1.023 455 K CB 0.777 33.261 32.500 -0.027 0.000 0.840 455 K HN 0.144 nan 8.250 nan 0.000 0.519 456 V N -2.220 117.679 119.914 -0.025 0.000 2.713 456 V HA 0.691 4.865 4.120 0.090 0.000 0.307 456 V C -0.081 176.009 176.094 -0.006 0.000 1.052 456 V CA -0.834 61.453 62.300 -0.021 0.000 0.967 456 V CB 1.596 33.395 31.823 -0.040 0.000 1.019 456 V HN -0.035 nan 8.190 nan 0.000 0.459 457 A N 3.132 125.957 122.820 0.008 0.000 2.911 457 A HA 0.538 4.912 4.320 0.090 0.000 0.304 457 A C 0.056 177.656 177.584 0.026 0.000 1.144 457 A CA 0.014 52.068 52.037 0.029 0.000 0.988 457 A CB -0.824 18.211 19.000 0.058 0.000 1.141 457 A HN 1.102 nan 8.150 nan 0.000 0.552 458 D N -1.257 119.146 120.400 0.005 0.000 2.947 458 D HA 0.111 4.805 4.640 0.090 0.000 0.224 458 D C -1.077 175.215 176.300 -0.013 0.000 1.230 458 D CA -0.373 53.630 54.000 0.006 0.000 0.871 458 D CB 0.966 41.771 40.800 0.007 0.000 1.671 458 D HN -0.103 nan 8.370 nan 0.000 0.507 459 D N 1.464 121.865 120.400 0.003 0.000 2.178 459 D HA -0.110 4.584 4.640 0.090 0.000 0.201 459 D C 1.634 177.914 176.300 -0.034 0.000 0.980 459 D CA 1.482 55.481 54.000 -0.003 0.000 0.842 459 D CB 0.154 40.974 40.800 0.033 0.000 0.948 459 D HN 0.492 nan 8.370 nan 0.000 0.472 460 T N 0.705 115.243 114.554 -0.026 0.000 2.777 460 T HA -0.132 4.272 4.350 0.090 0.000 0.266 460 T C 2.007 176.666 174.700 -0.069 0.000 1.040 460 T CA 0.932 63.011 62.100 -0.035 0.000 1.141 460 T CB -0.095 68.763 68.868 -0.017 0.000 0.868 460 T HN 0.195 nan 8.240 nan 0.000 0.444 461 Q N 0.349 120.106 119.800 -0.073 0.000 2.119 461 Q HA 0.004 4.398 4.340 0.090 0.000 0.201 461 Q C 2.600 178.491 176.000 -0.181 0.000 0.972 461 Q CA 1.121 56.866 55.803 -0.097 0.000 0.847 461 Q CB -0.057 28.639 28.738 -0.071 0.000 0.903 461 Q HN 0.369 nan 8.270 nan 0.000 0.433 462 R N -0.372 119.990 120.500 -0.230 0.000 2.070 462 R HA -0.109 4.285 4.340 0.090 0.000 0.233 462 R C 2.471 178.334 176.300 -0.729 0.000 1.137 462 R CA 1.657 57.468 56.100 -0.482 0.000 0.945 462 R CB -0.159 29.926 30.300 -0.359 0.000 0.845 462 R HN 0.108 nan 8.270 nan 0.000 0.430 463 S N 0.550 116.040 115.700 -0.350 0.000 2.370 463 S HA -0.163 4.360 4.470 0.090 0.000 0.226 463 S C 1.631 176.163 174.600 -0.114 0.000 1.033 463 S CA 1.405 59.519 58.200 -0.145 0.000 1.011 463 S CB -0.137 63.055 63.200 -0.013 0.000 0.852 463 S HN 0.392 nan 8.310 nan 0.000 0.457 464 E N 0.845 120.971 120.200 -0.123 0.000 2.077 464 E HA -0.094 4.310 4.350 0.090 0.000 0.193 464 E C 2.038 178.588 176.600 -0.084 0.000 0.989 464 E CA 0.885 57.241 56.400 -0.073 0.000 0.800 464 E CB -0.281 29.381 29.700 -0.063 0.000 0.746 464 E HN 0.405 nan 8.360 nan 0.000 0.452 465 L N 0.106 121.227 121.223 -0.170 0.000 2.046 465 L HA -0.208 4.186 4.340 0.090 0.000 0.208 465 L C 2.345 179.183 176.870 -0.055 0.000 1.077 465 L CA 0.986 55.736 54.840 -0.150 0.000 0.747 465 L CB -0.405 41.521 42.059 -0.223 0.000 0.896 465 L HN 0.174 nan 8.230 nan 0.000 0.432 466 Y N -0.170 120.098 120.300 -0.054 0.000 2.181 466 Y HA -0.187 4.417 4.550 0.090 0.000 0.288 466 Y C 2.624 178.503 175.900 -0.036 0.000 1.146 466 Y CA 0.560 58.624 58.100 -0.060 0.000 1.164 466 Y CB -1.241 37.180 38.460 -0.066 0.000 0.982 466 Y HN 0.126 nan 8.280 nan 0.000 0.515 467 A N 0.080 122.975 122.820 0.126 0.000 1.902 467 A HA -0.190 4.184 4.320 0.090 0.000 0.217 467 A C 2.181 179.805 177.584 0.066 0.000 1.181 467 A CA 1.802 53.884 52.037 0.074 0.000 0.623 467 A CB -0.422 18.603 19.000 0.040 0.000 0.818 467 A HN 0.197 nan 8.150 nan 0.000 0.443 468 K N 0.203 120.631 120.400 0.046 0.000 2.097 468 K HA 0.115 4.489 4.320 0.090 0.000 0.205 468 K C 2.140 178.784 176.600 0.073 0.000 1.050 468 K CA 1.328 57.641 56.287 0.044 0.000 0.938 468 K CB -0.828 31.680 32.500 0.013 0.000 0.718 468 K HN 0.420 nan 8.250 nan 0.000 0.442 469 A N 1.303 124.158 122.820 0.058 0.000 1.902 469 A HA -0.167 4.207 4.320 0.090 0.000 0.217 469 A C 1.970 179.717 177.584 0.272 0.000 1.181 469 A CA 1.485 53.562 52.037 0.066 0.000 0.623 469 A CB -0.318 18.597 19.000 -0.142 0.000 0.818 469 A HN 0.202 nan 8.150 nan 0.000 0.443 470 E N -0.037 120.280 120.200 0.195 0.000 2.110 470 E HA -0.214 4.190 4.350 0.090 0.000 0.193 470 E C 2.178 178.869 176.600 0.151 0.000 0.988 470 E CA 1.371 57.874 56.400 0.172 0.000 0.804 470 E CB -0.350 29.413 29.700 0.106 0.000 0.745 470 E HN 0.782 nan 8.360 nan 0.000 0.458 471 Q N 0.204 120.082 119.800 0.130 0.000 2.124 471 Q HA -0.210 4.184 4.340 0.090 0.000 0.202 471 Q C 2.197 178.281 176.000 0.140 0.000 0.977 471 Q CA 1.386 57.258 55.803 0.116 0.000 0.850 471 Q CB -0.081 28.708 28.738 0.084 0.000 0.901 471 Q HN 0.088 nan 8.270 nan 0.000 0.429 472 Q N 0.838 120.747 119.800 0.182 0.000 2.050 472 Q HA -0.163 4.231 4.340 0.090 0.000 0.202 472 Q C 1.813 177.936 176.000 0.204 0.000 0.980 472 Q CA 1.221 57.158 55.803 0.225 0.000 0.840 472 Q CB -0.320 28.614 28.738 0.326 0.000 0.898 472 Q HN 0.305 nan 8.270 nan 0.000 0.424 473 L N 0.651 121.978 121.223 0.174 0.000 2.046 473 L HA -0.152 4.242 4.340 0.090 0.000 0.208 473 L C 1.836 178.664 176.870 -0.070 0.000 1.077 473 L CA 2.392 57.164 54.840 -0.113 0.000 0.747 473 L CB -0.772 41.165 42.059 -0.204 0.000 0.896 473 L HN 0.401 nan 8.230 nan 0.000 0.432 474 D N -0.837 119.593 120.400 0.051 0.000 2.117 474 D HA -0.259 4.435 4.640 0.090 0.000 0.198 474 D C 2.261 178.632 176.300 0.119 0.000 0.982 474 D CA 1.385 55.458 54.000 0.123 0.000 0.828 474 D CB -0.063 40.867 40.800 0.217 0.000 0.967 474 D HN 0.255 nan 8.370 nan 0.000 0.464 475 K N -0.138 120.333 120.400 0.117 0.000 2.097 475 K HA -0.146 4.228 4.320 0.090 0.000 0.206 475 K C 0.848 177.497 176.600 0.082 0.000 1.049 475 K CA 1.582 57.934 56.287 0.109 0.000 0.933 475 K CB 0.031 32.599 32.500 0.113 0.000 0.717 475 K HN 0.110 nan 8.250 nan 0.000 0.442 476 D N 0.370 120.818 120.400 0.080 0.000 2.349 476 D HA 0.014 4.708 4.640 0.090 0.000 0.224 476 D C -0.231 176.078 176.300 0.014 0.000 1.029 476 D CA 0.363 54.413 54.000 0.083 0.000 0.879 476 D CB 0.309 41.229 40.800 0.200 0.000 0.906 476 D HN 0.040 nan 8.370 nan 0.000 0.528 477 S N 0.041 115.726 115.700 -0.025 0.000 3.550 477 S HA -0.253 4.271 4.470 0.090 0.000 0.372 477 S C 1.421 175.954 174.600 -0.112 0.000 0.966 477 S CA 0.283 58.445 58.200 -0.063 0.000 1.229 477 S CB -1.108 62.057 63.200 -0.058 0.000 0.917 477 S HN 0.518 nan 8.310 nan 0.000 0.496 478 A N 0.330 122.999 122.820 -0.253 0.000 1.933 478 A HA 0.252 4.626 4.320 0.090 0.000 0.218 478 A C 0.995 178.420 177.584 -0.266 0.000 1.175 478 A CA 1.488 53.286 52.037 -0.399 0.000 0.628 478 A CB -0.411 17.971 19.000 -1.031 0.000 0.814 478 A HN 1.058 nan 8.150 nan 0.000 0.444 479 I N -5.877 114.561 120.570 -0.219 0.000 3.343 479 I HA 0.655 4.879 4.170 0.090 0.000 0.315 479 I C -1.054 175.086 176.117 0.038 0.000 1.153 479 I CA -1.276 59.979 61.300 -0.074 0.000 0.952 479 I CB 2.260 40.146 38.000 -0.190 0.000 1.287 479 I HN -0.269 nan 8.210 nan 0.000 0.472 480 V N 2.476 122.503 119.914 0.189 0.000 2.250 480 V HA 0.387 4.561 4.120 0.090 0.000 0.268 480 V C -2.391 173.878 176.094 0.292 0.000 1.043 480 V CA -1.504 60.950 62.300 0.255 0.000 0.814 480 V CB 0.457 32.532 31.823 0.420 0.000 1.072 480 V HN 0.576 nan 8.190 nan 0.000 0.451 481 P HA 0.135 nan 4.420 nan 0.000 0.265 481 P C 0.520 177.932 177.300 0.187 0.000 1.193 481 P CA 0.465 63.670 63.100 0.176 0.000 0.765 481 P CB 1.509 33.274 31.700 0.109 0.000 0.823 482 V N 2.762 122.742 119.914 0.111 0.000 2.870 482 V HA 0.200 4.374 4.120 0.090 0.000 0.232 482 V C -0.019 176.094 176.094 0.031 0.000 1.161 482 V CA 1.077 63.432 62.300 0.091 0.000 1.204 482 V CB -0.578 31.280 31.823 0.057 0.000 1.003 482 V HN 0.575 nan 8.190 nan 0.000 0.499 483 Y N -2.468 117.783 120.300 -0.081 0.000 2.656 483 Y HA 0.739 5.342 4.550 0.089 0.000 0.334 483 Y C -1.682 174.108 175.900 -0.182 0.000 1.179 483 Y CA -2.453 55.514 58.100 -0.222 0.000 1.050 483 Y CB 0.555 38.933 38.460 -0.137 0.000 1.308 483 Y HN 0.070 nan 8.280 nan 0.000 0.456 484 Y N 1.479 122.040 120.300 0.435 0.000 2.327 484 Y HA 0.433 5.037 4.550 0.090 0.000 0.336 484 Y C -0.392 175.858 175.900 0.583 0.000 1.035 484 Y CA -1.040 57.312 58.100 0.420 0.000 1.165 484 Y CB 0.224 38.903 38.460 0.364 0.000 1.181 484 Y HN 0.533 nan 8.280 nan 0.000 0.494 485 Y N 1.661 122.287 120.300 0.543 0.000 2.357 485 Y HA 0.359 4.963 4.550 0.090 0.000 0.340 485 Y C 0.501 176.623 175.900 0.369 0.000 1.260 485 Y CA -0.954 57.431 58.100 0.475 0.000 1.425 485 Y CB 0.442 39.137 38.460 0.392 0.000 1.326 485 Y HN 0.375 nan 8.280 nan 0.000 0.580 486 V N -0.080 120.089 119.914 0.426 0.000 2.769 486 V HA 0.502 4.676 4.120 0.090 0.000 0.312 486 V C -0.466 175.821 176.094 0.322 0.000 1.058 486 V CA -1.284 61.176 62.300 0.266 0.000 0.952 486 V CB 1.904 33.770 31.823 0.071 0.000 1.019 486 V HN 0.715 nan 8.190 nan 0.000 0.445 487 N N 2.519 121.302 118.700 0.139 0.000 2.645 487 N HA 0.584 5.378 4.740 0.090 0.000 0.233 487 N C -0.371 175.088 175.510 -0.086 0.000 1.058 487 N CA 0.114 53.081 53.050 -0.139 0.000 0.942 487 N CB 0.855 39.017 38.487 -0.541 0.000 1.210 487 N HN 1.160 nan 8.380 nan 0.000 0.512 488 A N 3.849 126.631 122.820 -0.062 0.000 2.288 488 A HA 0.847 5.221 4.320 0.090 0.000 0.320 488 A C -0.140 177.396 177.584 -0.079 0.000 1.217 488 A CA -0.626 51.385 52.037 -0.044 0.000 0.840 488 A CB 0.738 19.672 19.000 -0.111 0.000 1.179 488 A HN 0.805 nan 8.150 nan 0.000 0.504 489 R N 1.270 121.731 120.500 -0.065 0.000 2.728 489 R HA 0.693 5.087 4.340 0.090 0.000 0.274 489 R C -1.957 174.236 176.300 -0.179 0.000 1.030 489 R CA -0.983 55.031 56.100 -0.144 0.000 0.876 489 R CB 0.836 31.011 30.300 -0.207 0.000 1.259 489 R HN 0.420 nan 8.270 nan 0.000 0.468 490 L N 1.244 122.268 121.223 -0.332 0.000 2.317 490 L HA 0.731 5.125 4.340 0.090 0.000 0.281 490 L C -0.814 175.825 176.870 -0.384 0.000 1.024 490 L CA -1.358 53.176 54.840 -0.510 0.000 0.810 490 L CB 2.097 43.459 42.059 -1.161 0.000 1.240 490 L HN 0.343 nan 8.230 nan 0.000 0.427 491 V N 2.916 122.732 119.914 -0.165 0.000 2.525 491 V HA 0.320 4.494 4.120 0.090 0.000 0.299 491 V C -0.034 176.008 176.094 -0.086 0.000 1.034 491 V CA -1.128 61.124 62.300 -0.079 0.000 0.863 491 V CB 1.806 33.557 31.823 -0.120 0.000 0.999 491 V HN 0.601 nan 8.190 nan 0.000 0.423 492 K N 5.019 125.270 120.400 -0.249 0.000 2.440 492 K HA 0.151 4.524 4.320 0.090 0.000 0.270 492 K C -1.568 174.580 176.600 -0.753 0.000 0.980 492 K CA -1.493 54.297 56.287 -0.830 0.000 0.953 492 K CB 0.823 32.279 32.500 -1.741 0.000 0.925 492 K HN 0.292 nan 8.250 nan 0.000 0.497 493 P HA -0.122 nan 4.420 nan 0.000 0.219 493 P C 0.726 177.902 177.300 -0.207 0.000 1.146 493 P CA 1.261 64.155 63.100 -0.344 0.000 0.808 493 P CB -0.098 31.491 31.700 -0.185 0.000 0.779 494 W N -1.562 119.634 121.300 -0.173 0.000 3.180 494 W HA 0.309 5.022 4.660 0.090 0.000 0.254 494 W C -0.433 176.001 176.519 -0.141 0.000 1.318 494 W CA -0.232 57.020 57.345 -0.155 0.000 1.608 494 W CB -1.280 27.991 29.460 -0.316 0.000 1.124 494 W HN -0.379 nan 8.180 nan 0.000 0.694 495 V N 3.089 122.893 119.914 -0.182 0.000 2.353 495 V HA 0.583 4.757 4.120 0.090 0.000 0.264 495 V C 0.911 176.853 176.094 -0.255 0.000 1.049 495 V CA -0.341 61.862 62.300 -0.162 0.000 0.896 495 V CB -0.008 31.701 31.823 -0.190 0.000 1.025 495 V HN 0.202 nan 8.190 nan 0.000 0.475 496 G N 2.650 111.116 108.800 -0.556 0.000 2.437 496 G HA2 0.557 4.571 3.960 0.090 0.000 0.319 496 G HA3 0.557 4.571 3.960 0.090 0.000 0.319 496 G C 0.831 175.288 174.900 -0.738 0.000 1.158 496 G CA 0.124 44.683 45.100 -0.903 0.000 0.899 496 G HN 1.449 nan 8.290 nan 0.000 0.502 497 G N -1.207 107.437 108.800 -0.260 0.000 2.176 497 G HA2 -0.250 3.764 3.960 0.090 0.000 0.232 497 G HA3 -0.250 3.764 3.960 0.090 0.000 0.232 497 G C 0.107 175.063 174.900 0.094 0.000 0.986 497 G CA 0.619 45.738 45.100 0.032 0.000 0.643 497 G HN 1.230 nan 8.290 nan 0.000 0.522 498 Y N 2.860 123.117 120.300 -0.072 0.000 2.595 498 Y HA 0.490 5.108 4.550 0.114 0.000 0.336 498 Y C 1.729 177.605 175.900 -0.040 0.000 0.996 498 Y CA 0.286 58.355 58.100 -0.052 0.000 1.260 498 Y CB 0.884 39.294 38.460 -0.083 0.000 1.108 498 Y HN 0.278 nan 8.280 nan 0.000 0.509 499 T N 0.699 115.047 114.554 -0.344 0.000 2.942 499 T HA 0.097 4.501 4.350 0.090 0.000 0.265 499 T C 1.732 176.138 174.700 -0.490 0.000 1.062 499 T CA 1.059 62.973 62.100 -0.310 0.000 1.139 499 T CB -0.552 68.222 68.868 -0.158 0.000 0.883 499 T HN 1.286 nan 8.240 nan 0.000 0.468 500 G N 1.241 109.531 108.800 -0.849 0.000 2.179 500 G HA2 -0.303 3.711 3.960 0.090 0.000 0.260 500 G HA3 -0.303 3.711 3.960 0.090 0.000 0.260 500 G C 0.841 175.558 174.900 -0.304 0.000 0.977 500 G CA 0.592 45.297 45.100 -0.659 0.000 0.641 500 G HN 0.585 nan 8.290 nan 0.000 0.533 501 K N 0.026 120.289 120.400 -0.229 0.000 2.418 501 K HA 0.055 4.429 4.320 0.090 0.000 0.195 501 K C 0.536 177.077 176.600 -0.099 0.000 1.035 501 K CA 0.446 56.657 56.287 -0.127 0.000 1.003 501 K CB 0.144 32.589 32.500 -0.091 0.000 0.793 501 K HN 0.354 nan 8.250 nan 0.000 0.494 502 D N 1.283 121.621 120.400 -0.104 0.000 2.339 502 D HA 0.033 4.727 4.640 0.090 0.000 0.241 502 D C -1.683 174.620 176.300 0.004 0.000 1.183 502 D CA -2.440 51.531 54.000 -0.047 0.000 0.859 502 D CB 1.384 42.175 40.800 -0.015 0.000 1.067 502 D HN -0.058 nan 8.370 nan 0.000 0.484 503 P HA -0.052 nan 4.420 nan 0.000 0.234 503 P C 1.126 178.562 177.300 0.226 0.000 1.167 503 P CA 0.497 63.682 63.100 0.143 0.000 0.763 503 P CB 0.448 32.236 31.700 0.147 0.000 0.835 504 L N -1.177 120.135 121.223 0.149 0.000 2.554 504 L HA 0.152 4.546 4.340 0.090 0.000 0.225 504 L C 0.475 177.450 176.870 0.174 0.000 1.104 504 L CA 0.213 55.147 54.840 0.156 0.000 0.866 504 L CB -0.862 41.249 42.059 0.087 0.000 1.047 504 L HN -0.008 nan 8.230 nan 0.000 0.468 505 D N 1.501 121.961 120.400 0.100 0.000 2.689 505 D HA -0.200 4.494 4.640 0.090 0.000 0.237 505 D C 0.065 176.386 176.300 0.035 0.000 1.148 505 D CA 0.310 54.332 54.000 0.038 0.000 0.656 505 D CB -0.821 39.922 40.800 -0.097 0.000 1.050 505 D HN 0.123 nan 8.370 nan 0.000 0.426 506 N N 1.023 119.749 118.700 0.044 0.000 3.124 506 N HA 0.182 4.976 4.740 0.090 0.000 0.284 506 N C 0.217 175.699 175.510 -0.047 0.000 1.209 506 N CA -0.045 52.991 53.050 -0.024 0.000 1.149 506 N CB -0.001 38.520 38.487 0.055 0.000 1.434 506 N HN 0.485 nan 8.380 nan 0.000 0.529 507 I N 1.425 121.954 120.570 -0.068 0.000 2.575 507 I HA 0.050 4.274 4.170 0.090 0.000 0.285 507 I C -0.260 175.749 176.117 -0.180 0.000 1.085 507 I CA -0.077 61.225 61.300 0.004 0.000 1.403 507 I CB 0.276 38.292 38.000 0.027 0.000 1.409 507 I HN 0.164 nan 8.210 nan 0.000 0.557 508 Y N 4.085 124.431 120.300 0.077 0.000 2.331 508 Y HA 0.247 4.848 4.550 0.084 0.000 0.334 508 Y C 0.774 176.721 175.900 0.078 0.000 0.960 508 Y CA -0.758 57.385 58.100 0.072 0.000 1.130 508 Y CB 1.564 40.073 38.460 0.081 0.000 1.164 508 Y HN 0.262 nan 8.280 nan 0.000 0.458 509 V N 3.055 123.064 119.914 0.159 0.000 2.720 509 V HA -0.286 3.888 4.120 0.090 0.000 0.256 509 V C 2.072 178.314 176.094 0.246 0.000 1.082 509 V CA 2.119 64.472 62.300 0.089 0.000 1.101 509 V CB -0.509 31.211 31.823 -0.172 0.000 0.693 509 V HN 0.804 nan 8.190 nan 0.000 0.479 510 K N 0.333 120.952 120.400 0.365 0.000 2.442 510 K HA -0.157 4.217 4.320 0.090 0.000 0.198 510 K C 1.271 177.986 176.600 0.193 0.000 1.044 510 K CA 1.641 58.085 56.287 0.261 0.000 0.948 510 K CB -0.274 32.294 32.500 0.112 0.000 0.762 510 K HN 0.410 nan 8.250 nan 0.000 0.472 511 N N 0.551 119.378 118.700 0.211 0.000 2.299 511 N HA 0.152 4.946 4.740 0.090 0.000 0.187 511 N C 0.251 175.896 175.510 0.226 0.000 1.099 511 N CA 0.224 53.393 53.050 0.200 0.000 0.867 511 N CB 0.255 38.863 38.487 0.202 0.000 0.974 511 N HN 0.175 nan 8.380 nan 0.000 0.477 512 L N 0.294 121.633 121.223 0.192 0.000 2.416 512 L HA 0.442 4.836 4.340 0.090 0.000 0.263 512 L C -0.600 176.404 176.870 0.224 0.000 1.065 512 L CA -1.101 53.812 54.840 0.121 0.000 0.798 512 L CB 0.757 42.837 42.059 0.034 0.000 1.267 512 L HN 0.099 nan 8.230 nan 0.000 0.467 513 Y N -1.429 118.928 120.300 0.095 0.000 2.592 513 Y HA 0.591 5.184 4.550 0.071 0.000 0.334 513 Y C -1.283 174.688 175.900 0.119 0.000 1.136 513 Y CA -1.443 56.714 58.100 0.096 0.000 1.042 513 Y CB 0.836 39.346 38.460 0.083 0.000 1.325 513 Y HN 0.099 nan 8.280 nan 0.000 0.457 514 I N 4.114 124.846 120.570 0.268 0.000 2.312 514 I HA 0.357 4.581 4.170 0.090 0.000 0.290 514 I C 0.066 176.366 176.117 0.306 0.000 1.008 514 I CA -1.206 60.242 61.300 0.247 0.000 1.226 514 I CB 0.879 39.003 38.000 0.205 0.000 1.371 514 I HN 0.652 nan 8.210 nan 0.000 0.468 515 I N 5.185 125.954 120.570 0.332 0.000 2.519 515 I HA 0.118 4.342 4.170 0.090 0.000 0.287 515 I C 1.005 177.293 176.117 0.286 0.000 1.047 515 I CA -0.533 60.956 61.300 0.316 0.000 1.381 515 I CB 0.607 38.789 38.000 0.302 0.000 1.417 515 I HN 0.515 nan 8.210 nan 0.000 0.540 516 K N 6.380 126.883 120.400 0.171 0.000 2.489 516 K HA 0.045 4.419 4.320 0.090 0.000 0.278 516 K C -0.484 176.181 176.600 0.109 0.000 1.000 516 K CA 0.281 56.606 56.287 0.064 0.000 1.012 516 K CB 0.330 32.843 32.500 0.023 0.000 0.903 516 K HN 0.736 nan 8.250 nan 0.000 0.485 517 H N 0.000 119.000 119.070 -0.117 0.000 2.539 517 H HA 0.000 4.610 4.556 0.090 0.000 0.296 517 H CA 0.000 55.965 56.048 -0.138 0.000 1.023 517 H CB 0.000 29.640 29.762 -0.203 0.000 1.292 517 H HN 0.000 nan 8.280 nan 0.000 0.496