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 3du4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDLIEKSK KHLWLPFTQM KDYDENPLII ESGTGIKVKD INGKEYYDGF DATA SEQUENCE SSVWLNVHGH RKKELDDAIK KQLGKIAHST LLGMTNVPAT QLAETLIDIS DATA SEQUENCE PKKLTRVFYS DSGAEAMEIA LKMAFQYWKN IGKPEKQKFI AMKNGYHGDT DATA SEQUENCE IGAVSVGSIE LFHHVYGPLM FESYKAPIPY VYRSESGDPD ECRDQXLREL DATA SEQUENCE AQLLEEHHEE IAALSIESMV QGASGMIVMP EGYLAGVREL CTTYDVLMIV DATA SEQUENCE DEVATGFGRT GKMFACEHEN VQPDLMAAGK GITGGYLPIA VTFATEDIYK DATA SEQUENCE AFYDDYENLK TFFHGHSYTG NQLGCAVALE NLALFESENI VEQVAEKSKK DATA SEQUENCE LHFLLQDLHA LPHVGDIRQL GFMCGAELVR SKETKEPYPA DRRIGYKVSL DATA SEQUENCE KMRELGMLTR PLGDVIAFLP PLASTAEELS EMVAIMKQAI HEVTSLED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.064 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 T N -2.662 111.942 114.554 0.083 0.000 3.046 2 T HA 0.244 4.589 4.350 -0.008 0.000 0.270 2 T C 1.404 176.154 174.700 0.083 0.000 0.920 2 T CA 0.340 62.481 62.100 0.068 0.000 0.874 2 T CB -0.368 68.532 68.868 0.054 0.000 1.214 2 T HN 0.472 nan 8.240 nan 0.000 0.536 3 H N 1.739 120.817 119.070 0.015 0.000 2.357 3 H HA -0.044 4.507 4.556 -0.008 0.000 0.301 3 H C 1.072 176.409 175.328 0.016 0.000 1.082 3 H CA 1.883 57.938 56.048 0.011 0.000 1.342 3 H CB -0.027 29.738 29.762 0.006 0.000 1.389 3 H HN 0.306 nan 8.280 nan 0.000 0.511 4 D N 0.728 121.195 120.400 0.111 0.000 2.149 4 D HA -0.117 4.518 4.640 -0.008 0.000 0.201 4 D C 2.399 178.710 176.300 0.018 0.000 0.972 4 D CA 0.218 54.256 54.000 0.063 0.000 0.835 4 D CB -0.258 40.600 40.800 0.096 0.000 0.966 4 D HN 0.263 nan 8.370 nan 0.000 0.476 5 L N 0.973 122.214 121.223 0.030 0.000 2.079 5 L HA -0.104 4.231 4.340 -0.008 0.000 0.210 5 L C 2.097 178.980 176.870 0.023 0.000 1.081 5 L CA 1.206 56.066 54.840 0.035 0.000 0.752 5 L CB -0.534 41.549 42.059 0.040 0.000 0.896 5 L HN 0.014 nan 8.230 nan 0.000 0.433 6 I N -1.289 119.267 120.570 -0.024 0.000 2.353 6 I HA -0.203 3.962 4.170 -0.008 0.000 0.248 6 I C 2.335 178.420 176.117 -0.053 0.000 1.119 6 I CA 0.756 62.034 61.300 -0.037 0.000 1.417 6 I CB -0.127 37.808 38.000 -0.108 0.000 1.078 6 I HN 0.190 nan 8.210 nan 0.000 0.421 7 E N 1.114 121.243 120.200 -0.118 0.000 2.072 7 E HA -0.180 4.165 4.350 -0.008 0.000 0.190 7 E C 2.013 178.576 176.600 -0.062 0.000 0.982 7 E CA 1.175 57.511 56.400 -0.106 0.000 0.803 7 E CB 0.065 29.685 29.700 -0.132 0.000 0.755 7 E HN 0.094 nan 8.360 nan 0.000 0.453 8 K N 0.018 120.408 120.400 -0.017 0.000 2.044 8 K HA -0.150 4.165 4.320 -0.008 0.000 0.210 8 K C 2.158 178.775 176.600 0.030 0.000 1.049 8 K CA 1.584 57.888 56.287 0.028 0.000 0.927 8 K CB -0.514 32.064 32.500 0.130 0.000 0.713 8 K HN 0.217 nan 8.250 nan 0.000 0.443 9 S N 0.611 116.350 115.700 0.065 0.000 2.383 9 S HA -0.202 4.263 4.470 -0.008 0.000 0.229 9 S C 1.660 176.311 174.600 0.084 0.000 1.030 9 S CA 1.298 59.552 58.200 0.090 0.000 1.002 9 S CB -0.251 63.052 63.200 0.171 0.000 0.829 9 S HN 0.268 nan 8.310 nan 0.000 0.467 10 K N 0.795 121.248 120.400 0.088 0.000 2.305 10 K HA 0.157 4.472 4.320 -0.008 0.000 0.199 10 K C 2.241 178.807 176.600 -0.056 0.000 1.047 10 K CA 0.664 56.996 56.287 0.075 0.000 0.976 10 K CB -0.042 32.485 32.500 0.044 0.000 0.765 10 K HN 0.405 nan 8.250 nan 0.000 0.474 11 K N 0.155 120.451 120.400 -0.173 0.000 2.166 11 K HA -0.034 4.281 4.320 -0.008 0.000 0.201 11 K C 1.192 177.557 176.600 -0.392 0.000 1.052 11 K CA 0.851 56.923 56.287 -0.358 0.000 0.969 11 K CB 0.361 32.505 32.500 -0.593 0.000 0.761 11 K HN 0.205 nan 8.250 nan 0.000 0.459 12 H N -0.910 118.166 119.070 0.010 0.000 3.046 12 H HA 0.228 4.779 4.556 -0.008 0.000 0.262 12 H C 0.082 175.424 175.328 0.024 0.000 1.044 12 H CA -0.131 55.926 56.048 0.014 0.000 1.209 12 H CB 0.641 30.410 29.762 0.012 0.000 1.507 12 H HN 0.032 nan 8.280 nan 0.000 0.507 13 L N 0.462 121.744 121.223 0.097 0.000 2.360 13 L HA 0.230 4.565 4.340 -0.008 0.000 0.271 13 L C -0.647 176.295 176.870 0.120 0.000 1.057 13 L CA -0.659 54.224 54.840 0.071 0.000 0.803 13 L CB 1.686 43.728 42.059 -0.029 0.000 1.207 13 L HN 0.097 nan 8.230 nan 0.000 0.445 14 W N 4.216 125.471 121.300 -0.075 0.000 2.587 14 W HA 0.513 5.168 4.660 -0.008 0.000 0.324 14 W C -1.779 174.677 176.519 -0.104 0.000 1.008 14 W CA -1.193 56.104 57.345 -0.080 0.000 1.265 14 W CB 0.912 30.339 29.460 -0.054 0.000 1.328 14 W HN 0.217 nan 8.180 nan 0.000 0.432 15 L N 8.209 129.603 121.223 0.285 0.000 2.343 15 L HA 0.502 4.837 4.340 -0.008 0.000 0.275 15 L C -1.458 175.438 176.870 0.042 0.000 1.056 15 L CA -1.955 52.918 54.840 0.055 0.000 0.804 15 L CB 1.297 43.319 42.059 -0.061 0.000 1.203 15 L HN 0.231 nan 8.230 nan 0.000 0.440 16 P HA 0.075 nan 4.420 nan 0.000 0.275 16 P C -0.274 177.056 177.300 0.050 0.000 1.227 16 P CA -0.166 62.887 63.100 -0.079 0.000 0.781 16 P CB 0.459 32.137 31.700 -0.037 0.000 0.906 17 F N -1.197 118.693 119.950 -0.101 0.000 3.090 17 F HA -0.204 4.318 4.527 -0.008 0.000 0.282 17 F C 0.656 176.446 175.800 -0.017 0.000 0.923 17 F CA 1.885 59.816 58.000 -0.115 0.000 0.977 17 F CB -2.198 36.685 39.000 -0.194 0.000 0.954 17 F HN 0.519 nan 8.300 nan 0.000 0.695 18 T N -1.332 113.309 114.554 0.146 0.000 2.993 18 T HA 0.529 4.874 4.350 -0.008 0.000 0.312 18 T C -0.925 173.851 174.700 0.127 0.000 1.115 18 T CA -0.821 61.366 62.100 0.145 0.000 1.027 18 T CB 1.863 70.821 68.868 0.150 0.000 1.116 18 T HN 0.119 nan 8.240 nan 0.000 0.464 19 Q N 4.288 124.136 119.800 0.081 0.000 2.296 19 Q HA 0.318 4.653 4.340 -0.008 0.000 0.263 19 Q C 0.955 176.988 176.000 0.055 0.000 1.026 19 Q CA -0.292 55.538 55.803 0.044 0.000 0.912 19 Q CB 0.676 29.406 28.738 -0.014 0.000 1.198 19 Q HN 0.728 nan 8.270 nan 0.000 0.407 20 M N 3.258 122.875 119.600 0.029 0.000 2.374 20 M HA -0.091 4.384 4.480 -0.008 0.000 0.264 20 M C 1.320 177.658 176.300 0.063 0.000 1.067 20 M CA 1.204 56.537 55.300 0.054 0.000 1.103 20 M CB -0.577 31.987 32.600 -0.060 0.000 1.402 20 M HN 0.718 nan 8.290 nan 0.000 0.444 21 K N 0.577 120.981 120.400 0.007 0.000 2.097 21 K HA -0.180 4.135 4.320 -0.008 0.000 0.206 21 K C 1.294 177.903 176.600 0.016 0.000 1.049 21 K CA 1.481 57.766 56.287 -0.004 0.000 0.933 21 K CB 0.147 32.630 32.500 -0.028 0.000 0.717 21 K HN 0.140 nan 8.250 nan 0.000 0.442 22 D N -0.374 120.043 120.400 0.029 0.000 2.117 22 D HA -0.172 4.463 4.640 -0.008 0.000 0.198 22 D C 1.653 178.024 176.300 0.118 0.000 0.982 22 D CA 0.984 55.019 54.000 0.058 0.000 0.828 22 D CB -0.325 40.472 40.800 -0.006 0.000 0.967 22 D HN 0.274 nan 8.370 nan 0.000 0.464 23 Y N 2.025 122.351 120.300 0.044 0.000 2.114 23 Y HA -0.203 4.342 4.550 -0.008 0.000 0.284 23 Y C 1.689 177.601 175.900 0.020 0.000 1.143 23 Y CA 1.712 59.840 58.100 0.045 0.000 1.135 23 Y CB -0.249 38.232 38.460 0.036 0.000 0.980 23 Y HN -0.173 nan 8.280 nan 0.000 0.499 24 D N 0.143 120.524 120.400 -0.033 0.000 2.182 24 D HA -0.174 4.461 4.640 -0.008 0.000 0.201 24 D C 2.047 178.247 176.300 -0.167 0.000 0.986 24 D CA 1.394 55.322 54.000 -0.119 0.000 0.847 24 D CB -0.155 40.639 40.800 -0.010 0.000 0.942 24 D HN 0.474 nan 8.370 nan 0.000 0.467 25 E N 0.202 120.337 120.200 -0.108 0.000 2.072 25 E HA -0.011 4.334 4.350 -0.008 0.000 0.190 25 E C 0.353 176.884 176.600 -0.116 0.000 0.982 25 E CA 0.652 57.005 56.400 -0.080 0.000 0.803 25 E CB 0.114 29.803 29.700 -0.018 0.000 0.755 25 E HN 0.231 nan 8.360 nan 0.000 0.453 26 N N 1.232 119.840 118.700 -0.153 0.000 2.844 26 N HA 0.205 4.940 4.740 -0.008 0.000 0.268 26 N C -2.625 172.694 175.510 -0.318 0.000 1.574 26 N CA -1.016 51.936 53.050 -0.165 0.000 0.838 26 N CB 1.801 40.246 38.487 -0.071 0.000 1.177 26 N HN 0.038 nan 8.380 nan 0.000 0.495 27 P HA 0.230 nan 4.420 nan 0.000 0.274 27 P C -0.532 176.617 177.300 -0.252 0.000 1.231 27 P CA -0.531 62.095 63.100 -0.790 0.000 0.790 27 P CB 1.369 32.655 31.700 -0.690 0.000 0.951 28 L N 2.848 124.063 121.223 -0.014 0.000 2.505 28 L HA 0.513 4.848 4.340 -0.008 0.000 0.266 28 L C -1.375 175.575 176.870 0.134 0.000 0.954 28 L CA -0.467 54.402 54.840 0.048 0.000 0.852 28 L CB 1.363 43.410 42.059 -0.019 0.000 1.282 28 L HN 0.234 nan 8.230 nan 0.000 0.403 29 I N 6.208 126.829 120.570 0.086 0.000 2.410 29 I HA 0.395 4.560 4.170 -0.008 0.000 0.286 29 I C -0.519 175.627 176.117 0.048 0.000 1.009 29 I CA -0.753 60.595 61.300 0.080 0.000 1.111 29 I CB 1.679 39.728 38.000 0.081 0.000 1.262 29 I HN 0.397 nan 8.210 nan 0.000 0.443 30 I N 5.735 126.322 120.570 0.028 0.000 2.474 30 I HA 0.097 4.262 4.170 -0.008 0.000 0.287 30 I C 1.235 177.356 176.117 0.006 0.000 1.048 30 I CA 0.390 61.699 61.300 0.014 0.000 1.383 30 I CB 1.223 39.215 38.000 -0.013 0.000 1.412 30 I HN 0.803 nan 8.210 nan 0.000 0.531 31 E N 4.323 124.527 120.200 0.007 0.000 2.364 31 E HA 0.069 4.414 4.350 -0.008 0.000 0.203 31 E C -0.005 176.584 176.600 -0.018 0.000 0.888 31 E CA 0.102 56.502 56.400 -0.001 0.000 0.989 31 E CB 0.786 30.493 29.700 0.012 0.000 0.985 31 E HN 0.679 nan 8.360 nan 0.000 0.499 32 S N -1.115 114.567 115.700 -0.030 0.000 2.611 32 S HA 0.723 5.188 4.470 -0.008 0.000 0.268 32 S C -0.368 174.177 174.600 -0.091 0.000 1.156 32 S CA -0.545 57.626 58.200 -0.048 0.000 0.817 32 S CB 1.455 64.641 63.200 -0.023 0.000 1.122 32 S HN 0.254 nan 8.310 nan 0.000 0.466 33 G N -0.202 108.534 108.800 -0.108 0.000 2.620 33 G HA2 0.724 4.679 3.960 -0.008 0.000 0.301 33 G HA3 0.724 4.679 3.960 -0.008 0.000 0.301 33 G C -1.017 173.894 174.900 0.018 0.000 1.347 33 G CA -0.266 44.738 45.100 -0.160 0.000 0.971 33 G HN 1.383 nan 8.290 nan 0.000 0.488 34 T N -0.661 113.929 114.554 0.061 0.000 3.172 34 T HA 0.654 4.999 4.350 -0.008 0.000 0.320 34 T C 0.884 175.653 174.700 0.114 0.000 1.085 34 T CA 1.163 63.319 62.100 0.094 0.000 1.052 34 T CB 0.950 69.845 68.868 0.046 0.000 1.107 34 T HN 2.578 nan 8.240 nan 0.000 0.458 35 G N 4.074 112.956 108.800 0.137 0.000 2.596 35 G HA2 -0.268 3.688 3.960 -0.008 0.000 0.295 35 G HA3 -0.268 3.688 3.960 -0.008 0.000 0.295 35 G C 0.790 175.813 174.900 0.206 0.000 1.240 35 G CA 0.671 45.853 45.100 0.136 0.000 0.985 35 G HN 1.950 nan 8.290 nan 0.000 0.555 36 I N -0.943 119.732 120.570 0.176 0.000 3.806 36 I HA 0.450 4.615 4.170 -0.008 0.000 0.321 36 I C 0.380 176.639 176.117 0.237 0.000 1.315 36 I CA 0.029 61.468 61.300 0.231 0.000 1.148 36 I CB -0.225 37.904 38.000 0.215 0.000 1.028 36 I HN 0.169 nan 8.210 nan 0.000 0.415 37 K N 2.093 122.588 120.400 0.157 0.000 2.316 37 K HA 0.653 4.968 4.320 -0.008 0.000 0.251 37 K C -0.444 176.169 176.600 0.021 0.000 0.934 37 K CA -0.807 55.512 56.287 0.054 0.000 0.802 37 K CB 3.232 35.662 32.500 -0.118 0.000 1.171 37 K HN 0.082 nan 8.250 nan 0.000 0.426 38 V N -1.575 118.353 119.914 0.024 0.000 3.093 38 V HA 0.616 4.731 4.120 -0.008 0.000 0.320 38 V C -0.309 175.840 176.094 0.091 0.000 1.093 38 V CA -0.938 61.337 62.300 -0.041 0.000 1.016 38 V CB 1.755 33.526 31.823 -0.087 0.000 1.096 38 V HN 0.654 nan 8.190 nan 0.000 0.452 39 K N 1.448 121.888 120.400 0.065 0.000 2.482 39 K HA 0.396 4.711 4.320 -0.008 0.000 0.251 39 K C -1.378 175.292 176.600 0.117 0.000 0.936 39 K CA -0.379 55.961 56.287 0.088 0.000 0.791 39 K CB 2.145 34.653 32.500 0.013 0.000 1.213 39 K HN 1.126 nan 8.250 nan 0.000 0.428 40 D N 1.857 122.375 120.400 0.196 0.000 2.433 40 D HA 0.047 4.682 4.640 -0.008 0.000 0.255 40 D C 1.505 177.853 176.300 0.080 0.000 1.226 40 D CA -0.455 53.635 54.000 0.150 0.000 1.015 40 D CB 0.409 41.341 40.800 0.221 0.000 1.091 40 D HN 0.560 nan 8.370 nan 0.000 0.527 41 I N -3.032 117.577 120.570 0.064 0.000 3.083 41 I HA -0.074 4.091 4.170 -0.008 0.000 0.273 41 I C 0.481 176.622 176.117 0.039 0.000 1.297 41 I CA 0.800 62.127 61.300 0.044 0.000 1.452 41 I CB -0.760 37.265 38.000 0.041 0.000 1.078 41 I HN 0.193 nan 8.210 nan 0.000 0.484 42 N N 0.937 119.664 118.700 0.045 0.000 2.299 42 N HA 0.239 4.974 4.740 -0.008 0.000 0.187 42 N C 1.215 176.733 175.510 0.014 0.000 1.099 42 N CA 0.606 53.674 53.050 0.031 0.000 0.867 42 N CB 0.800 39.307 38.487 0.034 0.000 0.974 42 N HN 0.570 nan 8.380 nan 0.000 0.477 43 G N 1.336 110.145 108.800 0.014 0.000 2.176 43 G HA2 -0.293 3.662 3.960 -0.008 0.000 0.232 43 G HA3 -0.293 3.662 3.960 -0.008 0.000 0.232 43 G C 0.044 174.914 174.900 -0.050 0.000 0.986 43 G CA -0.309 44.784 45.100 -0.012 0.000 0.643 43 G HN 0.284 nan 8.290 nan 0.000 0.522 44 K N 1.156 121.521 120.400 -0.059 0.000 2.322 44 K HA 0.409 4.725 4.320 -0.008 0.000 0.283 44 K C 0.142 176.534 176.600 -0.347 0.000 1.042 44 K CA -0.102 56.056 56.287 -0.214 0.000 0.958 44 K CB 0.304 32.661 32.500 -0.239 0.000 0.984 44 K HN 0.418 nan 8.250 nan 0.000 0.473 45 E N 2.746 122.679 120.200 -0.445 0.000 2.214 45 E HA 0.265 4.610 4.350 -0.008 0.000 0.274 45 E C -1.386 174.851 176.600 -0.605 0.000 0.977 45 E CA -0.779 55.398 56.400 -0.371 0.000 0.827 45 E CB 1.209 30.774 29.700 -0.224 0.000 1.130 45 E HN 0.395 nan 8.360 nan 0.000 0.394 46 Y N 0.163 120.424 120.300 -0.065 0.000 2.421 46 Y HA 0.240 4.785 4.550 -0.008 0.000 0.339 46 Y C -0.759 175.136 175.900 -0.009 0.000 0.996 46 Y CA -1.115 56.978 58.100 -0.012 0.000 1.046 46 Y CB 0.784 39.255 38.460 0.017 0.000 1.226 46 Y HN 0.449 nan 8.280 nan 0.000 0.445 47 Y N 1.552 121.960 120.300 0.180 0.000 2.712 47 Y HA -0.003 4.542 4.550 -0.008 0.000 0.333 47 Y C 0.810 176.830 175.900 0.199 0.000 1.225 47 Y CA 0.297 58.497 58.100 0.167 0.000 1.499 47 Y CB 0.422 38.961 38.460 0.132 0.000 1.288 47 Y HN 0.528 nan 8.280 nan 0.000 0.575 48 D N 2.872 123.504 120.400 0.387 0.000 2.563 48 D HA 0.131 4.766 4.640 -0.008 0.000 0.222 48 D C 1.057 177.606 176.300 0.415 0.000 1.145 48 D CA 0.019 54.266 54.000 0.412 0.000 1.001 48 D CB 0.123 41.209 40.800 0.476 0.000 1.049 48 D HN 0.828 nan 8.370 nan 0.000 0.515 49 G N 1.470 110.478 108.800 0.347 0.000 2.744 49 G HA2 -0.100 3.855 3.960 -0.008 0.000 0.211 49 G HA3 -0.100 3.855 3.960 -0.008 0.000 0.211 49 G C 1.010 176.136 174.900 0.377 0.000 1.143 49 G CA -0.091 45.217 45.100 0.345 0.000 0.788 49 G HN 0.578 nan 8.290 nan 0.000 0.534 50 F N -1.598 118.467 119.950 0.192 0.000 2.654 50 F HA 0.444 4.966 4.527 -0.008 0.000 0.303 50 F C 0.814 176.774 175.800 0.266 0.000 1.099 50 F CA -0.275 57.869 58.000 0.240 0.000 1.270 50 F CB 0.217 39.399 39.000 0.302 0.000 1.024 50 F HN -0.011 nan 8.300 nan 0.000 0.548 51 S N 1.091 117.036 115.700 0.409 0.000 3.614 51 S HA -0.266 4.199 4.470 -0.008 0.000 0.360 51 S C 0.626 175.218 174.600 -0.013 0.000 1.023 51 S CA 0.863 59.175 58.200 0.186 0.000 1.114 51 S CB -2.165 61.120 63.200 0.141 0.000 0.907 51 S HN 0.733 nan 8.310 nan 0.000 0.470 52 S N -1.751 113.838 115.700 -0.184 0.000 3.614 52 S HA -0.196 4.269 4.470 -0.008 0.000 0.360 52 S C 0.532 174.724 174.600 -0.680 0.000 1.023 52 S CA 0.529 58.462 58.200 -0.444 0.000 1.114 52 S CB -1.447 61.738 63.200 -0.025 0.000 0.907 52 S HN 1.783 nan 8.310 nan 0.000 0.470 53 V N -1.557 117.681 119.914 -1.127 0.000 6.401 53 V HA -0.255 3.860 4.120 -0.008 0.000 0.347 53 V C 0.632 176.444 176.094 -0.470 0.000 0.414 53 V CA 1.215 62.958 62.300 -0.929 0.000 0.702 53 V CB -2.137 29.183 31.823 -0.839 0.000 0.288 53 V HN 1.263 nan 8.190 nan 0.000 1.264 54 W N -2.379 118.811 121.300 -0.183 0.000 3.382 54 W HA -0.224 4.432 4.660 -0.008 0.000 0.323 54 W C 0.623 177.135 176.519 -0.011 0.000 1.237 54 W CA 0.810 58.124 57.345 -0.052 0.000 0.652 54 W CB -2.344 27.107 29.460 -0.015 0.000 2.310 54 W HN 0.784 nan 8.180 nan 0.000 1.304 55 L N -3.032 118.268 121.223 0.128 0.000 3.076 55 L HA 0.408 4.743 4.340 -0.008 0.000 0.271 55 L C 0.567 177.476 176.870 0.064 0.000 1.152 55 L CA 0.523 55.418 54.840 0.092 0.000 0.996 55 L CB -0.329 41.753 42.059 0.037 0.000 1.453 55 L HN -0.021 nan 8.230 nan 0.000 0.571 56 N N 0.860 119.585 118.700 0.042 0.000 2.419 56 N HA 0.294 5.029 4.740 -0.008 0.000 0.264 56 N C 0.259 175.756 175.510 -0.022 0.000 1.031 56 N CA 0.089 53.136 53.050 -0.004 0.000 0.951 56 N CB 2.375 40.812 38.487 -0.083 0.000 1.101 56 N HN 0.004 nan 8.380 nan 0.000 0.488 57 V N 3.235 123.101 119.914 -0.080 0.000 2.599 57 V HA 0.038 4.153 4.120 -0.008 0.000 0.237 57 V C 1.327 177.225 176.094 -0.328 0.000 1.081 57 V CA 0.777 62.931 62.300 -0.243 0.000 1.107 57 V CB -0.411 31.169 31.823 -0.405 0.000 0.808 57 V HN 0.718 nan 8.190 nan 0.000 0.486 58 H N 0.279 119.319 119.070 -0.050 0.000 2.551 58 H HA 0.450 5.001 4.556 -0.008 0.000 0.271 58 H C 1.167 176.482 175.328 -0.022 0.000 0.984 58 H CA 0.918 56.931 56.048 -0.059 0.000 1.164 58 H CB 0.365 30.078 29.762 -0.081 0.000 1.437 58 H HN 0.512 nan 8.280 nan 0.000 0.550 59 G N 0.770 109.581 108.800 0.019 0.000 2.660 59 G HA2 -0.213 3.742 3.960 -0.008 0.000 0.215 59 G HA3 -0.213 3.742 3.960 -0.008 0.000 0.215 59 G C -1.058 173.782 174.900 -0.100 0.000 1.345 59 G CA -0.678 44.398 45.100 -0.040 0.000 0.877 59 G HN 0.509 nan 8.290 nan 0.000 0.549 60 H N -0.070 119.094 119.070 0.156 0.000 2.544 60 H HA 0.721 5.272 4.556 -0.008 0.000 0.342 60 H C 1.008 176.420 175.328 0.140 0.000 1.185 60 H CA -0.131 55.999 56.048 0.138 0.000 1.264 60 H CB 0.810 30.610 29.762 0.065 0.000 1.607 60 H HN 0.743 nan 8.280 nan 0.000 0.550 61 R N 0.242 120.898 120.500 0.260 0.000 3.184 61 R HA -0.223 4.112 4.340 -0.008 0.000 0.242 61 R C -0.527 175.893 176.300 0.199 0.000 0.907 61 R CA 0.248 56.473 56.100 0.208 0.000 0.618 61 R CB -1.099 29.275 30.300 0.124 0.000 1.016 61 R HN 0.358 nan 8.270 nan 0.000 0.469 62 K N 2.032 122.585 120.400 0.254 0.000 2.378 62 K HA 0.002 4.317 4.320 -0.008 0.000 0.288 62 K C 1.201 177.836 176.600 0.058 0.000 1.057 62 K CA 0.196 56.551 56.287 0.114 0.000 0.971 62 K CB 0.928 33.459 32.500 0.052 0.000 0.975 62 K HN 0.214 nan 8.250 nan 0.000 0.475 63 K N 3.258 123.672 120.400 0.023 0.000 2.032 63 K HA -0.229 4.086 4.320 -0.008 0.000 0.209 63 K C 0.694 177.282 176.600 -0.019 0.000 1.048 63 K CA 2.009 58.304 56.287 0.014 0.000 0.927 63 K CB 0.088 32.592 32.500 0.006 0.000 0.712 63 K HN 0.664 nan 8.250 nan 0.000 0.441 64 E N 0.652 120.811 120.200 -0.068 0.000 2.110 64 E HA -0.157 4.188 4.350 -0.008 0.000 0.193 64 E C 1.882 178.414 176.600 -0.114 0.000 0.988 64 E CA 0.901 57.246 56.400 -0.091 0.000 0.804 64 E CB -0.098 29.524 29.700 -0.131 0.000 0.745 64 E HN 0.172 nan 8.360 nan 0.000 0.458 65 L N 1.086 122.205 121.223 -0.174 0.000 2.027 65 L HA -0.164 4.171 4.340 -0.008 0.000 0.206 65 L C 1.478 178.281 176.870 -0.111 0.000 1.074 65 L CA 1.780 56.448 54.840 -0.287 0.000 0.745 65 L CB -0.697 40.964 42.059 -0.662 0.000 0.898 65 L HN 0.088 nan 8.230 nan 0.000 0.433 66 D N -0.410 120.019 120.400 0.048 0.000 2.123 66 D HA -0.198 4.437 4.640 -0.008 0.000 0.196 66 D C 1.798 178.131 176.300 0.055 0.000 0.992 66 D CA 1.327 55.404 54.000 0.129 0.000 0.833 66 D CB -0.215 40.664 40.800 0.132 0.000 0.954 66 D HN 0.320 nan 8.370 nan 0.000 0.455 67 D N 0.462 120.872 120.400 0.016 0.000 2.084 67 D HA -0.069 4.566 4.640 -0.008 0.000 0.196 67 D C 2.115 178.414 176.300 -0.002 0.000 0.985 67 D CA 1.388 55.391 54.000 0.005 0.000 0.826 67 D CB -0.436 40.360 40.800 -0.008 0.000 0.978 67 D HN 0.124 nan 8.370 nan 0.000 0.456 68 A N 0.869 123.676 122.820 -0.022 0.000 1.958 68 A HA -0.212 4.103 4.320 -0.008 0.000 0.221 68 A C 2.372 179.953 177.584 -0.005 0.000 1.178 68 A CA 1.268 53.291 52.037 -0.025 0.000 0.642 68 A CB -0.791 18.177 19.000 -0.054 0.000 0.816 68 A HN 0.268 nan 8.150 nan 0.000 0.453 69 I N -1.410 119.168 120.570 0.013 0.000 2.406 69 I HA -0.184 3.982 4.170 -0.008 0.000 0.249 69 I C 2.408 178.544 176.117 0.031 0.000 1.122 69 I CA 1.254 62.575 61.300 0.035 0.000 1.431 69 I CB -0.252 37.795 38.000 0.078 0.000 1.087 69 I HN 0.277 nan 8.210 nan 0.000 0.424 70 K N 0.946 121.364 120.400 0.030 0.000 2.057 70 K HA -0.201 4.114 4.320 -0.008 0.000 0.207 70 K C 2.170 178.779 176.600 0.015 0.000 1.049 70 K CA 1.260 57.561 56.287 0.023 0.000 0.931 70 K CB -0.089 32.425 32.500 0.023 0.000 0.714 70 K HN 0.129 nan 8.250 nan 0.000 0.440 71 K N 0.880 121.286 120.400 0.010 0.000 2.009 71 K HA -0.267 4.048 4.320 -0.008 0.000 0.210 71 K C 2.343 178.946 176.600 0.006 0.000 1.049 71 K CA 1.790 58.080 56.287 0.005 0.000 0.929 71 K CB 0.021 32.521 32.500 0.000 0.000 0.714 71 K HN -0.031 nan 8.250 nan 0.000 0.440 72 Q N 1.018 120.822 119.800 0.007 0.000 2.124 72 Q HA -0.072 4.263 4.340 -0.008 0.000 0.202 72 Q C 1.929 177.937 176.000 0.012 0.000 0.977 72 Q CA 1.274 57.081 55.803 0.007 0.000 0.850 72 Q CB -0.181 28.561 28.738 0.007 0.000 0.901 72 Q HN 0.373 nan 8.270 nan 0.000 0.429 73 L N -0.682 120.551 121.223 0.017 0.000 2.079 73 L HA -0.134 4.201 4.340 -0.008 0.000 0.210 73 L C 2.032 178.911 176.870 0.014 0.000 1.081 73 L CA 1.167 56.019 54.840 0.019 0.000 0.752 73 L CB -0.713 41.358 42.059 0.020 0.000 0.896 73 L HN 0.435 nan 8.230 nan 0.000 0.433 74 G N -1.078 107.728 108.800 0.011 0.000 2.708 74 G HA2 -0.132 3.823 3.960 -0.008 0.000 0.210 74 G HA3 -0.132 3.823 3.960 -0.008 0.000 0.210 74 G C 1.537 176.440 174.900 0.006 0.000 1.141 74 G CA 0.357 45.462 45.100 0.008 0.000 0.788 74 G HN 0.347 nan 8.290 nan 0.000 0.531 75 K N -1.363 119.040 120.400 0.005 0.000 2.431 75 K HA 0.492 4.807 4.320 -0.008 0.000 0.213 75 K C -0.194 176.406 176.600 0.001 0.000 1.258 75 K CA -0.075 56.213 56.287 0.001 0.000 0.845 75 K CB 0.914 33.413 32.500 -0.002 0.000 1.498 75 K HN 0.181 nan 8.250 nan 0.000 0.451 76 I N -0.886 119.686 120.570 0.004 0.000 2.739 76 I HA 0.120 4.285 4.170 -0.008 0.000 0.287 76 I C -0.870 175.260 176.117 0.022 0.000 1.558 76 I CA -0.231 61.074 61.300 0.007 0.000 1.050 76 I CB 1.981 39.975 38.000 -0.010 0.000 1.432 76 I HN 0.195 nan 8.210 nan 0.000 0.432 77 A N 4.872 127.720 122.820 0.047 0.000 1.878 77 A HA 0.126 4.441 4.320 -0.008 0.000 0.213 77 A C 0.338 178.013 177.584 0.151 0.000 1.192 77 A CA 1.226 53.311 52.037 0.080 0.000 0.619 77 A CB -0.188 18.860 19.000 0.079 0.000 0.837 77 A HN 0.807 nan 8.150 nan 0.000 0.446 78 H N -0.723 118.371 119.070 0.041 0.000 2.966 78 H HA 0.547 5.098 4.556 -0.009 0.000 0.347 78 H C -0.899 174.435 175.328 0.009 0.000 1.048 78 H CA -0.219 55.857 56.048 0.046 0.000 1.295 78 H CB 1.608 31.451 29.762 0.135 0.000 1.744 78 H HN 0.277 nan 8.280 nan 0.000 0.513 79 S N 2.745 118.094 115.700 -0.584 0.000 2.599 79 S HA 0.462 4.927 4.470 -0.008 0.000 0.287 79 S C -0.267 173.917 174.600 -0.694 0.000 1.105 79 S CA -0.899 57.010 58.200 -0.484 0.000 0.899 79 S CB 1.917 64.986 63.200 -0.219 0.000 1.100 79 S HN 0.619 nan 8.310 nan 0.000 0.482 80 T N 0.372 114.704 114.554 -0.371 0.000 2.868 80 T HA 0.396 4.741 4.350 -0.008 0.000 0.292 80 T C 0.202 174.812 174.700 -0.150 0.000 1.028 80 T CA -0.313 61.652 62.100 -0.224 0.000 1.059 80 T CB -0.020 68.796 68.868 -0.086 0.000 0.991 80 T HN 0.505 nan 8.240 nan 0.000 0.531 81 L N 3.160 124.336 121.223 -0.078 0.000 2.857 81 L HA 0.451 4.786 4.340 -0.008 0.000 0.249 81 L C -0.392 176.464 176.870 -0.023 0.000 1.172 81 L CA 0.207 55.017 54.840 -0.050 0.000 0.980 81 L CB 0.226 42.260 42.059 -0.042 0.000 1.299 81 L HN 0.453 nan 8.230 nan 0.000 0.535 82 L N 0.255 121.468 121.223 -0.017 0.000 2.312 82 L HA 0.498 4.833 4.340 -0.008 0.000 0.287 82 L C 1.297 178.171 176.870 0.007 0.000 1.091 82 L CA 0.461 55.305 54.840 0.007 0.000 0.846 82 L CB 0.454 42.519 42.059 0.010 0.000 1.219 82 L HN 0.280 nan 8.230 nan 0.000 0.439 83 G N 2.937 111.749 108.800 0.020 0.000 2.176 83 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.253 83 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.253 83 G C 0.086 174.991 174.900 0.008 0.000 0.979 83 G CA 0.520 45.631 45.100 0.017 0.000 0.641 83 G HN 0.598 nan 8.290 nan 0.000 0.530 84 M N -3.217 116.383 119.600 0.000 0.000 3.604 84 M HA 0.806 5.281 4.480 -0.008 0.000 0.301 84 M C -0.730 175.561 176.300 -0.014 0.000 1.414 84 M CA -0.065 55.231 55.300 -0.006 0.000 0.860 84 M CB 1.283 33.870 32.600 -0.021 0.000 1.797 84 M HN 0.636 nan 8.290 nan 0.000 0.489 85 T N -0.323 114.218 114.554 -0.022 0.000 2.645 85 T HA 0.595 4.940 4.350 -0.008 0.000 0.300 85 T C -2.016 172.654 174.700 -0.050 0.000 1.210 85 T CA -0.413 61.668 62.100 -0.032 0.000 1.034 85 T CB 1.868 70.737 68.868 0.001 0.000 1.537 85 T HN 1.050 nan 8.240 nan 0.000 0.492 86 N N -0.354 118.313 118.700 -0.055 0.000 2.902 86 N HA 0.405 5.140 4.740 -0.008 0.000 0.268 86 N C 0.699 176.186 175.510 -0.038 0.000 1.450 86 N CA -0.693 52.322 53.050 -0.059 0.000 0.819 86 N CB 1.296 39.725 38.487 -0.096 0.000 1.540 86 N HN 0.270 nan 8.380 nan 0.000 0.545 87 V N 0.071 119.965 119.914 -0.032 0.000 2.244 87 V HA -0.042 4.073 4.120 -0.008 0.000 0.244 87 V C -0.953 175.133 176.094 -0.013 0.000 1.042 87 V CA 1.645 63.935 62.300 -0.016 0.000 1.006 87 V CB -1.637 30.178 31.823 -0.012 0.000 0.641 87 V HN 0.639 nan 8.190 nan 0.000 0.446 88 P HA -0.090 nan 4.420 nan 0.000 0.217 88 P C 1.638 178.922 177.300 -0.026 0.000 1.150 88 P CA 1.971 65.058 63.100 -0.022 0.000 0.832 88 P CB -0.151 31.529 31.700 -0.033 0.000 0.787 89 A N -0.584 122.192 122.820 -0.072 0.000 1.933 89 A HA -0.162 4.153 4.320 -0.008 0.000 0.218 89 A C 2.227 179.863 177.584 0.087 0.000 1.175 89 A CA 2.387 54.363 52.037 -0.102 0.000 0.628 89 A CB -1.884 16.981 19.000 -0.225 0.000 0.814 89 A HN 0.177 nan 8.150 nan 0.000 0.444 90 T N 0.048 114.634 114.554 0.054 0.000 2.770 90 T HA -0.140 4.206 4.350 -0.008 0.000 0.263 90 T C 2.075 176.816 174.700 0.067 0.000 1.039 90 T CA 1.599 63.740 62.100 0.069 0.000 1.142 90 T CB -0.264 68.626 68.868 0.037 0.000 0.868 90 T HN 0.632 nan 8.240 nan 0.000 0.435 91 Q N 0.424 120.254 119.800 0.050 0.000 2.050 91 Q HA -0.065 4.270 4.340 -0.008 0.000 0.202 91 Q C 2.374 178.418 176.000 0.072 0.000 0.980 91 Q CA 1.141 56.973 55.803 0.048 0.000 0.840 91 Q CB -0.437 28.320 28.738 0.032 0.000 0.898 91 Q HN 0.303 nan 8.270 nan 0.000 0.424 92 L N 0.885 122.164 121.223 0.094 0.000 2.042 92 L HA -0.153 4.182 4.340 -0.008 0.000 0.210 92 L C 2.207 179.175 176.870 0.164 0.000 1.076 92 L CA 2.059 56.979 54.840 0.134 0.000 0.749 92 L CB -0.787 41.367 42.059 0.159 0.000 0.893 92 L HN 0.153 nan 8.230 nan 0.000 0.432 93 A N -0.786 122.141 122.820 0.177 0.000 1.908 93 A HA -0.295 4.020 4.320 -0.008 0.000 0.218 93 A C 2.346 179.972 177.584 0.070 0.000 1.181 93 A CA 1.931 54.025 52.037 0.095 0.000 0.627 93 A CB -0.785 18.258 19.000 0.071 0.000 0.818 93 A HN 0.652 nan 8.150 nan 0.000 0.445 94 E N -0.788 119.451 120.200 0.066 0.000 2.077 94 E HA -0.161 4.184 4.350 -0.008 0.000 0.193 94 E C 1.942 178.585 176.600 0.071 0.000 0.989 94 E CA 1.649 58.080 56.400 0.052 0.000 0.800 94 E CB -0.182 29.541 29.700 0.038 0.000 0.746 94 E HN 0.554 nan 8.360 nan 0.000 0.452 95 T N 1.579 116.186 114.554 0.088 0.000 2.746 95 T HA -0.128 4.217 4.350 -0.008 0.000 0.267 95 T C 1.921 176.710 174.700 0.148 0.000 1.039 95 T CA 1.130 63.291 62.100 0.102 0.000 1.142 95 T CB -0.183 68.746 68.868 0.102 0.000 0.866 95 T HN 0.147 nan 8.240 nan 0.000 0.444 96 L N 0.486 121.826 121.223 0.194 0.000 2.017 96 L HA -0.086 4.249 4.340 -0.008 0.000 0.208 96 L C 2.486 179.523 176.870 0.279 0.000 1.073 96 L CA 0.863 55.892 54.840 0.314 0.000 0.745 96 L CB -0.591 41.676 42.059 0.346 0.000 0.894 96 L HN 0.214 nan 8.230 nan 0.000 0.432 97 I N 0.261 120.946 120.570 0.192 0.000 2.194 97 I HA -0.342 3.823 4.170 -0.008 0.000 0.246 97 I C 2.248 178.386 176.117 0.035 0.000 1.093 97 I CA 1.834 63.194 61.300 0.101 0.000 1.355 97 I CB -1.207 36.822 38.000 0.049 0.000 1.046 97 I HN 0.373 nan 8.210 nan 0.000 0.413 98 D N 0.973 121.404 120.400 0.051 0.000 2.178 98 D HA -0.167 4.468 4.640 -0.008 0.000 0.201 98 D C 2.032 178.347 176.300 0.024 0.000 0.980 98 D CA 1.122 55.139 54.000 0.029 0.000 0.842 98 D CB 0.003 40.827 40.800 0.039 0.000 0.948 98 D HN 0.550 nan 8.370 nan 0.000 0.472 99 I N -1.778 118.829 120.570 0.061 0.000 3.941 99 I HA 0.213 4.378 4.170 -0.008 0.000 0.321 99 I C 0.419 176.572 176.117 0.060 0.000 1.284 99 I CA -0.392 60.955 61.300 0.078 0.000 1.226 99 I CB -0.020 38.060 38.000 0.133 0.000 1.045 99 I HN -0.082 nan 8.210 nan 0.000 0.420 100 S N 1.368 116.994 115.700 -0.124 0.000 2.652 100 S HA 0.506 4.971 4.470 -0.008 0.000 0.270 100 S C -2.430 171.937 174.600 -0.388 0.000 1.243 100 S CA -1.240 56.633 58.200 -0.545 0.000 0.999 100 S CB 0.042 62.580 63.200 -1.103 0.000 0.973 100 S HN -0.025 nan 8.310 nan 0.000 0.544 101 P HA 0.069 nan 4.420 nan 0.000 0.259 101 P C 0.413 177.576 177.300 -0.229 0.000 1.163 101 P CA 0.112 63.036 63.100 -0.292 0.000 0.760 101 P CB 0.304 31.813 31.700 -0.318 0.000 0.762 102 K N 3.757 124.067 120.400 -0.150 0.000 2.173 102 K HA -0.214 4.101 4.320 -0.008 0.000 0.207 102 K C 1.407 177.942 176.600 -0.107 0.000 1.046 102 K CA 1.574 57.794 56.287 -0.112 0.000 0.929 102 K CB -0.007 32.445 32.500 -0.080 0.000 0.720 102 K HN 0.206 nan 8.250 nan 0.000 0.453 103 K N 0.185 120.516 120.400 -0.116 0.000 2.486 103 K HA 0.055 4.370 4.320 -0.008 0.000 0.194 103 K C -0.036 176.500 176.600 -0.107 0.000 1.033 103 K CA 0.410 56.637 56.287 -0.100 0.000 1.004 103 K CB 0.073 32.517 32.500 -0.093 0.000 0.798 103 K HN 0.208 nan 8.250 nan 0.000 0.495 104 L N 1.724 122.865 121.223 -0.138 0.000 2.257 104 L HA 0.169 4.504 4.340 -0.008 0.000 0.290 104 L C 1.116 177.952 176.870 -0.056 0.000 1.044 104 L CA -0.252 54.524 54.840 -0.106 0.000 0.810 104 L CB 1.187 43.127 42.059 -0.198 0.000 1.193 104 L HN 0.016 nan 8.230 nan 0.000 0.425 105 T N -1.606 112.921 114.554 -0.046 0.000 3.043 105 T HA 0.290 4.635 4.350 -0.008 0.000 0.272 105 T C 0.585 175.226 174.700 -0.100 0.000 0.990 105 T CA -0.378 61.679 62.100 -0.072 0.000 0.897 105 T CB 0.297 69.100 68.868 -0.109 0.000 1.111 105 T HN 0.261 nan 8.240 nan 0.000 0.529 106 R N 0.650 121.106 120.500 -0.072 0.000 2.686 106 R HA 0.778 5.113 4.340 -0.008 0.000 0.286 106 R C -1.639 174.594 176.300 -0.111 0.000 0.969 106 R CA -0.974 55.049 56.100 -0.129 0.000 0.898 106 R CB 2.162 32.379 30.300 -0.138 0.000 1.183 106 R HN 0.125 nan 8.270 nan 0.000 0.456 107 V N 4.107 123.904 119.914 -0.195 0.000 2.407 107 V HA 0.460 4.575 4.120 -0.008 0.000 0.291 107 V C -1.180 174.708 176.094 -0.343 0.000 1.018 107 V CA -0.718 61.335 62.300 -0.412 0.000 0.842 107 V CB 1.437 32.944 31.823 -0.527 0.000 0.996 107 V HN 0.615 nan 8.190 nan 0.000 0.426 108 F N 5.827 125.509 119.950 -0.446 0.000 2.402 108 F HA 0.636 5.157 4.527 -0.010 0.000 0.355 108 F C -0.333 175.308 175.800 -0.266 0.000 1.123 108 F CA -0.712 57.135 58.000 -0.256 0.000 1.021 108 F CB 0.849 39.760 39.000 -0.150 0.000 1.160 108 F HN 0.426 nan 8.300 nan 0.000 0.451 109 Y N 3.471 123.642 120.300 -0.216 0.000 2.300 109 Y HA 0.513 5.058 4.550 -0.009 0.000 0.328 109 Y C 0.806 176.745 175.900 0.065 0.000 1.270 109 Y CA 0.467 58.526 58.100 -0.068 0.000 1.352 109 Y CB 1.401 39.806 38.460 -0.091 0.000 1.286 109 Y HN 0.687 nan 8.280 nan 0.000 0.536 110 S N -1.292 114.608 115.700 0.333 0.000 2.815 110 S HA 0.265 4.730 4.470 -0.008 0.000 0.296 110 S C -0.482 174.227 174.600 0.181 0.000 1.224 110 S CA -0.712 57.673 58.200 0.308 0.000 0.938 110 S CB 1.193 64.631 63.200 0.397 0.000 1.285 110 S HN 0.578 nan 8.310 nan 0.000 0.549 111 D N 0.992 121.434 120.400 0.070 0.000 2.324 111 D HA 0.235 4.870 4.640 -0.008 0.000 0.212 111 D C 0.767 177.074 176.300 0.013 0.000 0.984 111 D CA 1.186 55.194 54.000 0.014 0.000 0.885 111 D CB 0.588 41.352 40.800 -0.061 0.000 0.996 111 D HN 0.678 nan 8.370 nan 0.000 0.505 112 S N -1.454 114.256 115.700 0.017 0.000 2.638 112 S HA 0.500 4.965 4.470 -0.008 0.000 0.274 112 S C 1.070 175.711 174.600 0.068 0.000 1.157 112 S CA -0.347 57.871 58.200 0.030 0.000 0.826 112 S CB 1.607 64.801 63.200 -0.009 0.000 1.139 112 S HN -0.022 nan 8.310 nan 0.000 0.474 113 G N 0.770 109.622 108.800 0.087 0.000 2.440 113 G HA2 0.031 3.986 3.960 -0.008 0.000 0.218 113 G HA3 0.031 3.986 3.960 -0.008 0.000 0.218 113 G C 1.495 176.445 174.900 0.083 0.000 1.154 113 G CA 1.019 46.186 45.100 0.112 0.000 0.767 113 G HN 1.288 nan 8.290 nan 0.000 0.552 114 A N 0.799 123.649 122.820 0.050 0.000 1.908 114 A HA -0.066 4.249 4.320 -0.008 0.000 0.218 114 A C 2.166 179.776 177.584 0.044 0.000 1.181 114 A CA 2.003 54.051 52.037 0.019 0.000 0.627 114 A CB -0.413 18.584 19.000 -0.006 0.000 0.818 114 A HN 0.467 nan 8.150 nan 0.000 0.445 115 E N -0.519 119.716 120.200 0.059 0.000 2.072 115 E HA -0.076 4.269 4.350 -0.008 0.000 0.191 115 E C 2.301 178.992 176.600 0.152 0.000 0.985 115 E CA 0.846 57.322 56.400 0.126 0.000 0.801 115 E CB -0.254 29.477 29.700 0.050 0.000 0.750 115 E HN 0.626 nan 8.360 nan 0.000 0.452 116 A N 0.823 123.716 122.820 0.121 0.000 1.972 116 A HA -0.159 4.156 4.320 -0.008 0.000 0.219 116 A C 2.089 179.701 177.584 0.047 0.000 1.169 116 A CA 1.093 53.191 52.037 0.102 0.000 0.635 116 A CB -0.191 18.877 19.000 0.114 0.000 0.810 116 A HN 0.133 nan 8.150 nan 0.000 0.446 117 M N -1.174 118.451 119.600 0.042 0.000 2.193 117 M HA -0.041 4.434 4.480 -0.008 0.000 0.265 117 M C 1.985 178.270 176.300 -0.025 0.000 1.071 117 M CA 1.609 56.906 55.300 -0.005 0.000 1.140 117 M CB -0.973 31.626 32.600 -0.002 0.000 1.369 117 M HN 0.556 nan 8.290 nan 0.000 0.423 118 E N 0.748 120.957 120.200 0.015 0.000 2.085 118 E HA -0.140 4.205 4.350 -0.008 0.000 0.194 118 E C 1.817 178.417 176.600 0.000 0.000 0.994 118 E CA 1.369 57.794 56.400 0.041 0.000 0.801 118 E CB -0.240 29.534 29.700 0.123 0.000 0.743 118 E HN 0.492 nan 8.360 nan 0.000 0.453 119 I N 0.031 120.560 120.570 -0.068 0.000 2.315 119 I HA -0.216 3.949 4.170 -0.008 0.000 0.248 119 I C 2.305 178.299 176.117 -0.205 0.000 1.117 119 I CA 0.927 62.090 61.300 -0.228 0.000 1.404 119 I CB -0.289 37.541 38.000 -0.285 0.000 1.071 119 I HN 0.179 nan 8.210 nan 0.000 0.419 120 A N 1.034 123.773 122.820 -0.134 0.000 1.877 120 A HA -0.164 4.151 4.320 -0.008 0.000 0.216 120 A C 2.282 179.856 177.584 -0.017 0.000 1.186 120 A CA 1.476 53.448 52.037 -0.109 0.000 0.620 120 A CB -0.916 18.047 19.000 -0.062 0.000 0.822 120 A HN 0.375 nan 8.150 nan 0.000 0.443 121 L N -0.486 120.735 121.223 -0.003 0.000 2.046 121 L HA -0.223 4.112 4.340 -0.008 0.000 0.208 121 L C 2.560 179.560 176.870 0.217 0.000 1.077 121 L CA 1.777 56.646 54.840 0.048 0.000 0.747 121 L CB -0.536 41.373 42.059 -0.250 0.000 0.896 121 L HN 0.348 nan 8.230 nan 0.000 0.432 122 K N -0.192 120.297 120.400 0.147 0.000 2.057 122 K HA -0.109 4.206 4.320 -0.008 0.000 0.206 122 K C 2.140 178.956 176.600 0.361 0.000 1.050 122 K CA 1.254 57.720 56.287 0.298 0.000 0.935 122 K CB -0.231 32.484 32.500 0.357 0.000 0.715 122 K HN 0.302 nan 8.250 nan 0.000 0.439 123 M N 0.786 120.384 119.600 -0.003 0.000 2.080 123 M HA -0.185 4.291 4.480 -0.008 0.000 0.260 123 M C 2.505 178.891 176.300 0.145 0.000 1.068 123 M CA 1.828 56.981 55.300 -0.245 0.000 1.109 123 M CB -0.472 31.768 32.600 -0.600 0.000 1.342 123 M HN 0.222 nan 8.290 nan 0.000 0.405 124 A N -0.392 122.542 122.820 0.189 0.000 1.930 124 A HA -0.165 4.150 4.320 -0.008 0.000 0.217 124 A C 1.979 179.818 177.584 0.425 0.000 1.175 124 A CA 1.140 53.335 52.037 0.263 0.000 0.627 124 A CB -0.922 18.268 19.000 0.315 0.000 0.815 124 A HN 0.513 nan 8.150 nan 0.000 0.443 125 F N 0.350 120.498 119.950 0.331 0.000 2.102 125 F HA -0.196 4.326 4.527 -0.009 0.000 0.298 125 F C 2.490 178.447 175.800 0.261 0.000 1.105 125 F CA 2.305 60.472 58.000 0.277 0.000 1.239 125 F CB -0.151 39.021 39.000 0.286 0.000 0.991 125 F HN 0.321 nan 8.300 nan 0.000 0.474 126 Q N -1.252 118.845 119.800 0.495 0.000 2.245 126 Q HA -0.221 4.114 4.340 -0.008 0.000 0.201 126 Q C 2.114 178.121 176.000 0.011 0.000 0.955 126 Q CA 1.221 57.215 55.803 0.319 0.000 0.870 126 Q CB -0.437 28.637 28.738 0.561 0.000 0.945 126 Q HN 0.637 nan 8.270 nan 0.000 0.461 127 Y N -0.298 119.974 120.300 -0.046 0.000 2.069 127 Y HA -0.307 4.238 4.550 -0.009 0.000 0.278 127 Y C 1.301 176.962 175.900 -0.398 0.000 1.175 127 Y CA 2.277 60.174 58.100 -0.338 0.000 1.134 127 Y CB -0.635 37.594 38.460 -0.384 0.000 0.965 127 Y HN 0.188 nan 8.280 nan 0.000 0.498 128 W N 0.492 121.702 121.300 -0.150 0.000 2.418 128 W HA -0.073 4.581 4.660 -0.009 0.000 0.292 128 W C 2.631 178.955 176.519 -0.325 0.000 1.213 128 W CA 1.335 58.508 57.345 -0.286 0.000 1.283 128 W CB -0.350 29.004 29.460 -0.176 0.000 1.119 128 W HN -0.028 nan 8.180 nan 0.000 0.542 129 K N 0.793 121.118 120.400 -0.126 0.000 2.002 129 K HA -0.217 4.098 4.320 -0.008 0.000 0.209 129 K C 1.791 178.273 176.600 -0.197 0.000 1.048 129 K CA 1.953 58.141 56.287 -0.165 0.000 0.930 129 K CB -0.411 31.991 32.500 -0.163 0.000 0.714 129 K HN -0.079 nan 8.250 nan 0.000 0.438 130 N N 0.974 119.497 118.700 -0.296 0.000 2.091 130 N HA -0.207 4.528 4.740 -0.008 0.000 0.193 130 N C 1.518 176.824 175.510 -0.340 0.000 1.021 130 N CA 1.861 54.686 53.050 -0.374 0.000 0.862 130 N CB -0.308 37.810 38.487 -0.615 0.000 1.018 130 N HN 0.575 nan 8.380 nan 0.000 0.429 131 I N -4.351 115.974 120.570 -0.408 0.000 3.855 131 I HA 0.387 4.552 4.170 -0.008 0.000 0.327 131 I C 0.714 176.722 176.117 -0.181 0.000 1.359 131 I CA 0.124 61.220 61.300 -0.340 0.000 1.142 131 I CB -0.206 37.478 38.000 -0.526 0.000 1.041 131 I HN 0.060 nan 8.210 nan 0.000 0.403 132 G N 2.157 110.872 108.800 -0.142 0.000 2.165 132 G HA2 -0.211 3.744 3.960 -0.008 0.000 0.226 132 G HA3 -0.211 3.744 3.960 -0.008 0.000 0.226 132 G C -0.073 174.799 174.900 -0.047 0.000 1.035 132 G CA -0.280 44.769 45.100 -0.085 0.000 0.744 132 G HN 0.465 nan 8.290 nan 0.000 0.501 133 K N 0.019 120.405 120.400 -0.023 0.000 2.842 133 K HA 0.277 4.592 4.320 -0.008 0.000 0.176 133 K C -2.149 174.420 176.600 -0.051 0.000 1.080 133 K CA -1.275 55.012 56.287 -0.001 0.000 0.954 133 K CB 2.654 35.236 32.500 0.138 0.000 1.203 133 K HN 0.183 nan 8.250 nan 0.000 0.611 134 P HA -0.022 nan 4.420 nan 0.000 0.245 134 P C 0.216 177.422 177.300 -0.156 0.000 1.206 134 P CA 0.600 63.619 63.100 -0.134 0.000 0.781 134 P CB 0.511 32.155 31.700 -0.094 0.000 0.994 135 E N 0.340 120.453 120.200 -0.145 0.000 2.216 135 E HA -0.036 4.309 4.350 -0.008 0.000 0.192 135 E C 0.819 177.297 176.600 -0.203 0.000 0.988 135 E CA 0.648 56.962 56.400 -0.145 0.000 0.834 135 E CB -0.664 28.957 29.700 -0.131 0.000 0.772 135 E HN 0.217 nan 8.360 nan 0.000 0.479 136 K N 1.977 122.200 120.400 -0.296 0.000 2.054 136 K HA 0.045 4.360 4.320 -0.008 0.000 0.242 136 K C 0.152 176.528 176.600 -0.372 0.000 1.157 136 K CA 0.126 56.159 56.287 -0.423 0.000 1.079 136 K CB -0.026 31.991 32.500 -0.805 0.000 1.331 136 K HN 0.340 nan 8.250 nan 0.000 0.317 137 Q N 0.595 120.241 119.800 -0.256 0.000 2.140 137 Q HA 0.145 4.480 4.340 -0.008 0.000 0.227 137 Q C -0.279 175.661 176.000 -0.100 0.000 0.798 137 Q CA -0.246 55.480 55.803 -0.128 0.000 0.987 137 Q CB 0.619 29.403 28.738 0.077 0.000 1.161 137 Q HN 0.138 nan 8.270 nan 0.000 0.480 138 K N 0.730 121.027 120.400 -0.171 0.000 2.106 138 K HA 0.538 4.853 4.320 -0.008 0.000 0.246 138 K C -0.988 175.445 176.600 -0.279 0.000 0.987 138 K CA -0.494 55.752 56.287 -0.069 0.000 0.904 138 K CB 1.115 33.664 32.500 0.081 0.000 1.071 138 K HN -0.142 nan 8.250 nan 0.000 0.453 139 F N 0.707 120.771 119.950 0.190 0.000 2.556 139 F HA 0.504 5.026 4.527 -0.009 0.000 0.327 139 F C 0.139 176.098 175.800 0.265 0.000 1.059 139 F CA -0.940 57.193 58.000 0.221 0.000 0.953 139 F CB 1.108 40.268 39.000 0.267 0.000 1.227 139 F HN 0.145 nan 8.300 nan 0.000 0.478 140 I N 1.651 122.458 120.570 0.395 0.000 2.493 140 I HA 0.768 4.933 4.170 -0.008 0.000 0.298 140 I C -0.452 175.843 176.117 0.297 0.000 0.998 140 I CA -0.648 60.848 61.300 0.327 0.000 1.137 140 I CB 1.779 39.908 38.000 0.216 0.000 1.310 140 I HN 0.712 nan 8.210 nan 0.000 0.445 141 A N 6.273 129.253 122.820 0.267 0.000 2.566 141 A HA 0.885 5.200 4.320 -0.008 0.000 0.292 141 A C -0.992 176.728 177.584 0.226 0.000 1.112 141 A CA -0.732 51.461 52.037 0.259 0.000 0.707 141 A CB 1.869 21.029 19.000 0.266 0.000 1.302 141 A HN 0.512 nan 8.150 nan 0.000 0.409 142 M N 1.510 121.248 119.600 0.229 0.000 2.367 142 M HA 0.362 4.837 4.480 -0.008 0.000 0.339 142 M C 0.159 176.546 176.300 0.145 0.000 1.177 142 M CA -0.488 54.924 55.300 0.188 0.000 1.068 142 M CB 0.888 33.610 32.600 0.202 0.000 1.602 142 M HN 0.621 nan 8.290 nan 0.000 0.457 143 K N 2.022 122.494 120.400 0.120 0.000 2.319 143 K HA 0.100 4.415 4.320 -0.008 0.000 0.265 143 K C 0.256 176.894 176.600 0.063 0.000 1.000 143 K CA -0.213 56.131 56.287 0.094 0.000 0.943 143 K CB 0.216 32.767 32.500 0.086 0.000 0.950 143 K HN 0.583 nan 8.250 nan 0.000 0.485 144 N N -0.946 117.784 118.700 0.050 0.000 2.778 144 N HA -0.143 4.592 4.740 -0.008 0.000 0.249 144 N C 0.099 175.625 175.510 0.027 0.000 1.069 144 N CA 1.430 54.486 53.050 0.009 0.000 0.831 144 N CB -1.460 36.992 38.487 -0.058 0.000 1.142 144 N HN 0.869 nan 8.380 nan 0.000 0.573 145 G N -0.851 107.984 108.800 0.059 0.000 2.507 145 G HA2 0.470 4.426 3.960 -0.008 0.000 0.271 145 G HA3 0.470 4.426 3.960 -0.008 0.000 0.271 145 G C -0.993 173.933 174.900 0.044 0.000 1.189 145 G CA -0.231 44.873 45.100 0.008 0.000 0.859 145 G HN 0.249 nan 8.290 nan 0.000 0.542 146 Y N -0.249 119.885 120.300 -0.277 0.000 2.441 146 Y HA 0.486 5.031 4.550 -0.008 0.000 0.334 146 Y C -0.257 175.459 175.900 -0.306 0.000 1.061 146 Y CA -0.827 57.213 58.100 -0.100 0.000 1.032 146 Y CB 1.678 40.220 38.460 0.138 0.000 1.266 146 Y HN 0.685 nan 8.280 nan 0.000 0.441 147 H N 3.631 122.452 119.070 -0.414 0.000 3.007 147 H HA 0.555 5.106 4.556 -0.008 0.000 0.251 147 H C 0.384 175.452 175.328 -0.434 0.000 1.188 147 H CA -0.043 55.830 56.048 -0.291 0.000 1.017 147 H CB 1.136 30.828 29.762 -0.118 0.000 1.805 147 H HN 1.010 nan 8.280 nan 0.000 0.659 148 G N 0.264 108.543 108.800 -0.868 0.000 2.384 148 G HA2 -0.174 3.781 3.960 -0.008 0.000 0.668 148 G HA3 -0.174 3.781 3.960 -0.008 0.000 0.668 148 G C -0.742 174.035 174.900 -0.206 0.000 1.280 148 G CA -0.181 44.670 45.100 -0.414 0.000 0.992 148 G HN 0.171 nan 8.290 nan 0.000 0.512 149 D N -0.246 120.133 120.400 -0.034 0.000 2.454 149 D HA 0.149 4.784 4.640 -0.008 0.000 0.214 149 D C 1.820 178.052 176.300 -0.113 0.000 1.088 149 D CA 1.275 55.273 54.000 -0.004 0.000 0.855 149 D CB 0.287 41.083 40.800 -0.007 0.000 1.025 149 D HN 0.834 nan 8.370 nan 0.000 0.502 150 T N -0.461 114.033 114.554 -0.101 0.000 2.802 150 T HA 0.097 4.442 4.350 -0.008 0.000 0.305 150 T C 1.644 176.259 174.700 -0.142 0.000 1.053 150 T CA -0.582 61.453 62.100 -0.109 0.000 1.058 150 T CB 1.292 70.132 68.868 -0.048 0.000 0.988 150 T HN -0.265 nan 8.240 nan 0.000 0.539 151 I N 1.356 121.845 120.570 -0.136 0.000 2.394 151 I HA 0.002 4.167 4.170 -0.008 0.000 0.251 151 I C 2.662 178.652 176.117 -0.212 0.000 1.136 151 I CA 1.397 62.595 61.300 -0.171 0.000 1.425 151 I CB -2.060 35.868 38.000 -0.121 0.000 1.079 151 I HN 0.974 nan 8.210 nan 0.000 0.425 152 G N 0.678 109.404 108.800 -0.123 0.000 2.414 152 G HA2 -0.171 3.784 3.960 -0.008 0.000 0.215 152 G HA3 -0.171 3.784 3.960 -0.008 0.000 0.215 152 G C 1.852 176.614 174.900 -0.230 0.000 1.188 152 G CA 0.880 45.919 45.100 -0.101 0.000 0.783 152 G HN 0.459 nan 8.290 nan 0.000 0.537 153 A N 0.063 122.790 122.820 -0.154 0.000 1.933 153 A HA 0.088 4.403 4.320 -0.008 0.000 0.218 153 A C 2.585 180.015 177.584 -0.256 0.000 1.175 153 A CA 1.771 53.715 52.037 -0.154 0.000 0.628 153 A CB -0.568 18.366 19.000 -0.110 0.000 0.814 153 A HN 0.257 nan 8.150 nan 0.000 0.444 154 V N 0.014 119.738 119.914 -0.318 0.000 2.343 154 V HA -0.208 3.907 4.120 -0.008 0.000 0.247 154 V C 2.606 178.421 176.094 -0.465 0.000 1.051 154 V CA 2.245 64.263 62.300 -0.470 0.000 1.036 154 V CB -0.748 30.893 31.823 -0.302 0.000 0.654 154 V HN 0.555 nan 8.190 nan 0.000 0.451 155 S N -1.003 114.386 115.700 -0.517 0.000 2.500 155 S HA -0.075 4.390 4.470 -0.008 0.000 0.239 155 S C 1.406 175.717 174.600 -0.482 0.000 0.989 155 S CA 1.039 58.827 58.200 -0.686 0.000 0.951 155 S CB 0.181 62.437 63.200 -1.575 0.000 0.759 155 S HN 0.366 nan 8.310 nan 0.000 0.523 156 V N 0.440 120.165 119.914 -0.316 0.000 3.330 156 V HA 0.342 4.457 4.120 -0.008 0.000 0.309 156 V C 0.779 176.912 176.094 0.064 0.000 1.481 156 V CA 0.171 62.434 62.300 -0.061 0.000 1.068 156 V CB 0.489 32.290 31.823 -0.037 0.000 0.935 156 V HN 0.385 nan 8.190 nan 0.000 0.453 157 G N -0.005 108.715 108.800 -0.135 0.000 2.434 157 G HA2 0.507 4.462 3.960 -0.008 0.000 0.330 157 G HA3 0.507 4.462 3.960 -0.008 0.000 0.330 157 G C 0.020 174.949 174.900 0.048 0.000 1.155 157 G CA 0.323 45.359 45.100 -0.106 0.000 0.917 157 G HN 0.502 nan 8.290 nan 0.000 0.493 158 S N 0.341 116.183 115.700 0.238 0.000 2.598 158 S HA 0.309 4.774 4.470 -0.008 0.000 0.209 158 S C -0.382 174.347 174.600 0.216 0.000 1.029 158 S CA -0.581 57.764 58.200 0.241 0.000 1.172 158 S CB -0.439 62.850 63.200 0.147 0.000 1.427 158 S HN 0.431 nan 8.310 nan 0.000 0.418 159 I N 2.779 123.531 120.570 0.304 0.000 2.330 159 I HA 0.283 4.448 4.170 -0.008 0.000 0.286 159 I C 1.421 177.478 176.117 -0.100 0.000 1.025 159 I CA -0.420 60.843 61.300 -0.063 0.000 1.197 159 I CB 1.469 39.249 38.000 -0.366 0.000 1.358 159 I HN 0.671 nan 8.210 nan 0.000 0.467 160 E N 6.641 126.818 120.200 -0.039 0.000 2.427 160 E HA -0.110 4.235 4.350 -0.008 0.000 0.196 160 E C 1.649 178.269 176.600 0.033 0.000 1.028 160 E CA 0.440 56.876 56.400 0.059 0.000 0.864 160 E CB 0.386 30.119 29.700 0.054 0.000 0.813 160 E HN 0.697 nan 8.360 nan 0.000 0.514 161 L N 0.283 121.447 121.223 -0.099 0.000 2.012 161 L HA -0.159 4.176 4.340 -0.008 0.000 0.210 161 L C 2.121 179.122 176.870 0.218 0.000 1.073 161 L CA 1.763 56.603 54.840 0.000 0.000 0.748 161 L CB -0.287 41.710 42.059 -0.103 0.000 0.891 161 L HN 0.308 nan 8.230 nan 0.000 0.431 162 F N -1.830 118.108 119.950 -0.019 0.000 2.270 162 F HA -0.137 4.385 4.527 -0.008 0.000 0.295 162 F C 2.203 178.055 175.800 0.088 0.000 1.087 162 F CA 0.601 58.568 58.000 -0.055 0.000 1.365 162 F CB -0.114 38.678 39.000 -0.346 0.000 1.056 162 F HN 0.261 nan 8.300 nan 0.000 0.506 163 H N -2.953 116.379 119.070 0.437 0.000 2.594 163 H HA 0.007 4.558 4.556 -0.008 0.000 0.274 163 H C 1.710 177.215 175.328 0.295 0.000 0.982 163 H CA 0.393 56.671 56.048 0.384 0.000 1.228 163 H CB -0.044 29.882 29.762 0.274 0.000 1.447 163 H HN 0.069 nan 8.280 nan 0.000 0.485 164 H N 1.088 120.303 119.070 0.241 0.000 2.362 164 H HA -0.174 4.377 4.556 -0.008 0.000 0.294 164 H C 2.214 177.580 175.328 0.064 0.000 1.113 164 H CA 1.837 57.962 56.048 0.128 0.000 1.253 164 H CB -0.369 29.437 29.762 0.074 0.000 1.363 164 H HN 0.173 nan 8.280 nan 0.000 0.494 165 V N -0.066 119.834 119.914 -0.024 0.000 2.594 165 V HA -0.245 3.870 4.120 -0.008 0.000 0.253 165 V C 0.956 176.833 176.094 -0.363 0.000 1.069 165 V CA 1.794 63.941 62.300 -0.256 0.000 1.082 165 V CB -0.591 31.034 31.823 -0.330 0.000 0.680 165 V HN 0.576 nan 8.190 nan 0.000 0.469 166 Y N 0.053 120.348 120.300 -0.009 0.000 2.495 166 Y HA 0.292 4.837 4.550 -0.008 0.000 0.293 166 Y C 2.086 177.947 175.900 -0.065 0.000 1.186 166 Y CA 0.321 58.408 58.100 -0.022 0.000 1.266 166 Y CB -0.448 38.020 38.460 0.014 0.000 1.101 166 Y HN 0.254 nan 8.280 nan 0.000 0.517 167 G N 1.494 110.275 108.800 -0.032 0.000 2.442 167 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.219 167 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.219 167 G C -0.572 174.305 174.900 -0.037 0.000 1.141 167 G CA 0.562 45.625 45.100 -0.062 0.000 0.763 167 G HN 0.319 nan 8.290 nan 0.000 0.554 168 P HA 0.033 nan 4.420 nan 0.000 0.225 168 P C 1.419 178.724 177.300 0.009 0.000 1.148 168 P CA 0.437 63.531 63.100 -0.011 0.000 0.779 168 P CB 0.104 31.796 31.700 -0.014 0.000 0.780 169 L N -2.604 118.633 121.223 0.023 0.000 2.554 169 L HA 0.203 4.538 4.340 -0.008 0.000 0.225 169 L C 1.130 177.986 176.870 -0.024 0.000 1.104 169 L CA 0.592 55.446 54.840 0.023 0.000 0.866 169 L CB -0.709 41.388 42.059 0.063 0.000 1.047 169 L HN -0.013 nan 8.230 nan 0.000 0.468 170 M N -0.302 119.265 119.600 -0.056 0.000 2.235 170 M HA 0.249 4.724 4.480 -0.008 0.000 0.351 170 M C 0.063 176.314 176.300 -0.082 0.000 1.178 170 M CA -0.526 54.674 55.300 -0.167 0.000 1.143 170 M CB 0.861 33.353 32.600 -0.179 0.000 1.530 170 M HN 0.020 nan 8.290 nan 0.000 0.461 171 F N -0.653 119.286 119.950 -0.018 0.000 2.390 171 F HA 0.471 4.993 4.527 -0.009 0.000 0.307 171 F C 0.370 176.182 175.800 0.019 0.000 1.227 171 F CA -1.279 56.725 58.000 0.006 0.000 1.179 171 F CB 0.286 39.295 39.000 0.015 0.000 1.280 171 F HN 0.416 nan 8.300 nan 0.000 0.548 172 E N 1.277 121.735 120.200 0.430 0.000 2.257 172 E HA 0.274 4.619 4.350 -0.008 0.000 0.278 172 E C -0.912 175.849 176.600 0.269 0.000 1.049 172 E CA 0.047 56.569 56.400 0.205 0.000 0.876 172 E CB 0.616 30.358 29.700 0.070 0.000 1.035 172 E HN 0.730 nan 8.360 nan 0.000 0.419 173 S N 3.780 119.535 115.700 0.090 0.000 2.569 173 S HA 0.541 5.006 4.470 -0.008 0.000 0.280 173 S C -1.540 172.999 174.600 -0.102 0.000 1.111 173 S CA -0.681 57.596 58.200 0.129 0.000 0.887 173 S CB 0.374 63.687 63.200 0.188 0.000 1.095 173 S HN 0.420 nan 8.310 nan 0.000 0.476 174 Y N 1.742 122.116 120.300 0.124 0.000 2.387 174 Y HA 0.562 5.107 4.550 -0.008 0.000 0.330 174 Y C 0.429 176.385 175.900 0.095 0.000 1.133 174 Y CA -0.862 57.278 58.100 0.066 0.000 1.152 174 Y CB 1.121 39.591 38.460 0.017 0.000 1.215 174 Y HN 0.350 nan 8.280 nan 0.000 0.466 175 K N 2.284 122.826 120.400 0.236 0.000 2.293 175 K HA 0.620 4.935 4.320 -0.008 0.000 0.267 175 K C -0.683 176.016 176.600 0.166 0.000 1.010 175 K CA -0.468 55.928 56.287 0.182 0.000 0.875 175 K CB 1.413 33.998 32.500 0.140 0.000 1.106 175 K HN 0.744 nan 8.250 nan 0.000 0.450 176 A N 5.022 127.938 122.820 0.161 0.000 2.310 176 A HA 0.590 4.905 4.320 -0.008 0.000 0.299 176 A C -2.357 175.307 177.584 0.133 0.000 1.147 176 A CA -1.694 50.424 52.037 0.136 0.000 0.818 176 A CB 0.313 19.395 19.000 0.136 0.000 1.096 176 A HN 0.328 nan 8.150 nan 0.000 0.495 177 P HA 0.247 nan 4.420 nan 0.000 0.271 177 P C -0.604 176.758 177.300 0.102 0.000 1.220 177 P CA 0.382 63.540 63.100 0.097 0.000 0.768 177 P CB 0.372 32.120 31.700 0.081 0.000 0.848 178 I N 3.841 124.442 120.570 0.051 0.000 2.822 178 I HA 0.439 4.604 4.170 -0.008 0.000 0.312 178 I C -2.139 173.904 176.117 -0.122 0.000 1.011 178 I CA -2.932 58.325 61.300 -0.072 0.000 1.105 178 I CB 1.127 39.083 38.000 -0.074 0.000 1.291 178 I HN 0.098 nan 8.210 nan 0.000 0.474 179 P HA 0.087 nan 4.420 nan 0.000 0.276 179 P C -1.126 176.182 177.300 0.013 0.000 1.235 179 P CA 0.123 63.137 63.100 -0.144 0.000 0.772 179 P CB 0.159 31.712 31.700 -0.246 0.000 0.871 180 Y N 4.128 124.389 120.300 -0.065 0.000 2.787 180 Y HA 0.192 4.737 4.550 -0.008 0.000 0.352 180 Y C 0.814 176.716 175.900 0.005 0.000 1.027 180 Y CA -1.064 57.025 58.100 -0.017 0.000 1.219 180 Y CB 0.027 38.487 38.460 -0.000 0.000 1.110 180 Y HN 0.071 nan 8.280 nan 0.000 0.614 181 V N 4.951 124.971 119.914 0.178 0.000 2.392 181 V HA -0.355 3.760 4.120 -0.008 0.000 0.249 181 V C 1.901 178.000 176.094 0.008 0.000 1.059 181 V CA 2.609 64.946 62.300 0.063 0.000 1.051 181 V CB -0.987 30.884 31.823 0.080 0.000 0.658 181 V HN 0.823 nan 8.190 nan 0.000 0.455 182 Y N 2.424 122.670 120.300 -0.091 0.000 2.036 182 Y HA -0.210 4.335 4.550 -0.008 0.000 0.273 182 Y C 2.092 177.821 175.900 -0.284 0.000 1.135 182 Y CA 1.894 59.906 58.100 -0.147 0.000 1.106 182 Y CB -0.003 38.433 38.460 -0.040 0.000 0.976 182 Y HN 0.221 nan 8.280 nan 0.000 0.483 183 R N 1.826 121.772 120.500 -0.923 0.000 4.231 183 R HA 0.211 4.547 4.340 -0.008 0.000 0.250 183 R C -0.026 175.969 176.300 -0.508 0.000 1.600 183 R CA 0.325 55.953 56.100 -0.787 0.000 1.523 183 R CB 0.145 30.032 30.300 -0.687 0.000 1.422 183 R HN 0.297 nan 8.270 nan 0.000 0.759 184 S N 0.833 116.322 115.700 -0.353 0.000 2.232 184 S HA 0.124 4.589 4.470 -0.008 0.000 0.240 184 S C 0.912 175.415 174.600 -0.161 0.000 1.224 184 S CA 0.305 58.388 58.200 -0.194 0.000 1.019 184 S CB 0.753 63.883 63.200 -0.118 0.000 1.039 184 S HN 0.648 nan 8.310 nan 0.000 0.439 185 E N -0.552 119.586 120.200 -0.104 0.000 3.001 185 E HA 0.090 4.435 4.350 -0.008 0.000 0.211 185 E C 1.880 178.443 176.600 -0.061 0.000 1.026 185 E CA 0.764 57.114 56.400 -0.083 0.000 1.614 185 E CB -0.453 29.211 29.700 -0.061 0.000 1.672 185 E HN 0.565 nan 8.360 nan 0.000 0.869 186 S N 0.768 116.441 115.700 -0.045 0.000 2.458 186 S HA 0.230 4.695 4.470 -0.008 0.000 0.223 186 S C 1.863 176.445 174.600 -0.029 0.000 1.019 186 S CA 0.951 59.133 58.200 -0.030 0.000 0.937 186 S CB 0.133 63.323 63.200 -0.017 0.000 0.788 186 S HN 0.613 nan 8.310 nan 0.000 0.511 187 G N 1.010 109.787 108.800 -0.037 0.000 2.155 187 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.257 187 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.257 187 G C -0.281 174.618 174.900 -0.000 0.000 0.983 187 G CA 0.422 45.507 45.100 -0.025 0.000 0.676 187 G HN 0.719 nan 8.290 nan 0.000 0.528 188 D N -0.385 120.015 120.400 0.000 0.000 2.280 188 D HA 0.569 5.204 4.640 -0.008 0.000 0.236 188 D C -0.528 175.782 176.300 0.017 0.000 1.082 188 D CA -2.155 51.851 54.000 0.011 0.000 0.834 188 D CB 1.460 42.266 40.800 0.010 0.000 1.100 188 D HN 0.021 nan 8.370 nan 0.000 0.486 189 P HA -0.080 nan 4.420 nan 0.000 0.217 189 P C 0.409 177.729 177.300 0.035 0.000 1.150 189 P CA 0.828 63.945 63.100 0.028 0.000 0.832 189 P CB 0.345 32.065 31.700 0.032 0.000 0.787 190 D N -0.741 119.680 120.400 0.035 0.000 2.117 190 D HA -0.127 4.508 4.640 -0.008 0.000 0.198 190 D C 1.975 178.300 176.300 0.041 0.000 0.982 190 D CA 1.007 55.031 54.000 0.041 0.000 0.828 190 D CB -0.548 40.272 40.800 0.033 0.000 0.967 190 D HN 0.251 nan 8.370 nan 0.000 0.464 191 E N -0.267 119.950 120.200 0.030 0.000 2.051 191 E HA -0.153 4.192 4.350 -0.008 0.000 0.192 191 E C 2.174 178.792 176.600 0.030 0.000 0.991 191 E CA 0.774 57.190 56.400 0.026 0.000 0.799 191 E CB -0.063 29.646 29.700 0.015 0.000 0.748 191 E HN 0.269 nan 8.360 nan 0.000 0.449 192 C N 0.501 119.815 119.300 0.023 0.000 2.453 192 C HA -0.086 4.370 4.460 -0.008 0.000 0.277 192 C C 2.764 177.772 174.990 0.029 0.000 1.262 192 C CA 0.617 59.645 59.018 0.015 0.000 1.718 192 C CB -0.888 26.851 27.740 -0.001 0.000 2.031 192 C HN 0.447 nan 8.230 nan 0.000 0.480 193 R N 1.095 121.626 120.500 0.052 0.000 2.096 193 R HA -0.186 4.149 4.340 -0.008 0.000 0.240 193 R C 1.504 177.910 176.300 0.177 0.000 1.139 193 R CA 2.485 58.672 56.100 0.145 0.000 0.952 193 R CB -0.537 29.862 30.300 0.166 0.000 0.854 193 R HN 0.441 nan 8.270 nan 0.000 0.436 194 D N 0.220 120.685 120.400 0.108 0.000 2.183 194 D HA -0.100 4.535 4.640 -0.008 0.000 0.203 194 D C 0.935 177.283 176.300 0.081 0.000 0.969 194 D CA 0.704 54.758 54.000 0.089 0.000 0.842 194 D CB -0.245 40.591 40.800 0.060 0.000 0.957 194 D HN 0.221 nan 8.370 nan 0.000 0.484 198 R N 1.307 121.844 120.500 0.061 0.000 2.103 198 R HA -0.185 4.150 4.340 -0.008 0.000 0.242 198 R C 1.746 178.060 176.300 0.024 0.000 1.142 198 R CA 2.402 58.525 56.100 0.038 0.000 0.960 198 R CB 0.045 30.369 30.300 0.039 0.000 0.858 198 R HN 0.374 nan 8.270 nan 0.000 0.439 199 E N -0.053 120.169 120.200 0.037 0.000 2.158 199 E HA -0.138 4.207 4.350 -0.008 0.000 0.191 199 E C 1.975 178.579 176.600 0.007 0.000 0.982 199 E CA 0.583 56.999 56.400 0.026 0.000 0.823 199 E CB -0.010 29.717 29.700 0.045 0.000 0.766 199 E HN 0.328 nan 8.360 nan 0.000 0.468 200 L N 0.802 122.037 121.223 0.020 0.000 1.989 200 L HA -0.236 4.099 4.340 -0.008 0.000 0.211 200 L C 2.489 179.296 176.870 -0.106 0.000 1.071 200 L CA 1.449 56.280 54.840 -0.016 0.000 0.749 200 L CB -0.389 41.676 42.059 0.010 0.000 0.890 200 L HN 0.163 nan 8.230 nan 0.000 0.431 201 A N -1.179 121.583 122.820 -0.097 0.000 1.917 201 A HA -0.283 4.032 4.320 -0.008 0.000 0.219 201 A C 2.154 179.593 177.584 -0.242 0.000 1.182 201 A CA 1.706 53.637 52.037 -0.177 0.000 0.633 201 A CB -0.557 18.425 19.000 -0.029 0.000 0.819 201 A HN 0.526 nan 8.150 nan 0.000 0.448 202 Q N -0.702 119.024 119.800 -0.122 0.000 2.123 202 Q HA -0.054 4.281 4.340 -0.008 0.000 0.199 202 Q C 2.137 178.065 176.000 -0.120 0.000 0.966 202 Q CA 1.100 56.845 55.803 -0.096 0.000 0.845 202 Q CB -0.363 28.353 28.738 -0.036 0.000 0.907 202 Q HN 0.750 nan 8.270 nan 0.000 0.439 203 L N 0.176 121.326 121.223 -0.121 0.000 2.017 203 L HA -0.205 4.130 4.340 -0.008 0.000 0.208 203 L C 2.246 178.999 176.870 -0.194 0.000 1.073 203 L CA 1.061 55.824 54.840 -0.129 0.000 0.745 203 L CB -0.250 41.722 42.059 -0.145 0.000 0.894 203 L HN 0.236 nan 8.230 nan 0.000 0.432 204 L N -0.258 120.762 121.223 -0.337 0.000 2.027 204 L HA -0.244 4.091 4.340 -0.008 0.000 0.206 204 L C 2.560 179.116 176.870 -0.523 0.000 1.074 204 L CA 1.468 55.999 54.840 -0.514 0.000 0.745 204 L CB -0.575 40.944 42.059 -0.900 0.000 0.898 204 L HN 0.297 nan 8.230 nan 0.000 0.433 205 E N 0.845 120.665 120.200 -0.633 0.000 2.147 205 E HA -0.272 4.073 4.350 -0.008 0.000 0.199 205 E C 1.856 178.458 176.600 0.004 0.000 1.005 205 E CA 1.802 58.111 56.400 -0.152 0.000 0.810 205 E CB -0.018 29.649 29.700 -0.054 0.000 0.736 205 E HN 0.501 nan 8.360 nan 0.000 0.460 206 E N -1.742 118.383 120.200 -0.125 0.000 2.318 206 E HA -0.033 4.312 4.350 -0.008 0.000 0.193 206 E C 1.070 177.340 176.600 -0.550 0.000 0.998 206 E CA 0.769 56.986 56.400 -0.306 0.000 0.859 206 E CB 0.174 29.656 29.700 -0.362 0.000 0.812 206 E HN 0.448 nan 8.360 nan 0.000 0.492 207 H N -1.263 117.751 119.070 -0.093 0.000 3.540 207 H HA 0.041 4.592 4.556 -0.008 0.000 0.259 207 H C 1.602 176.842 175.328 -0.146 0.000 1.197 207 H CA 0.200 56.163 56.048 -0.143 0.000 1.136 207 H CB 0.363 29.957 29.762 -0.280 0.000 1.605 207 H HN 0.304 nan 8.280 nan 0.000 0.657 208 H N 1.522 120.558 119.070 -0.056 0.000 2.426 208 H HA -0.100 4.451 4.556 -0.008 0.000 0.298 208 H C 0.903 176.166 175.328 -0.108 0.000 1.107 208 H CA 1.240 57.252 56.048 -0.060 0.000 1.298 208 H CB -0.192 29.589 29.762 0.032 0.000 1.377 208 H HN 0.371 nan 8.280 nan 0.000 0.519 209 E N 0.704 120.496 120.200 -0.681 0.000 2.401 209 E HA -0.110 4.235 4.350 -0.008 0.000 0.199 209 E C 1.040 177.455 176.600 -0.308 0.000 1.023 209 E CA 0.885 56.981 56.400 -0.506 0.000 0.859 209 E CB 0.104 29.524 29.700 -0.467 0.000 0.780 209 E HN 0.773 nan 8.360 nan 0.000 0.523 210 E N -0.159 119.924 120.200 -0.195 0.000 2.526 210 E HA 0.181 4.526 4.350 -0.008 0.000 0.208 210 E C -0.078 176.443 176.600 -0.131 0.000 0.997 210 E CA -0.067 56.265 56.400 -0.114 0.000 0.961 210 E CB 0.846 30.567 29.700 0.037 0.000 1.030 210 E HN 0.109 nan 8.360 nan 0.000 0.483 211 I N 0.979 121.436 120.570 -0.189 0.000 2.382 211 I HA 0.247 4.412 4.170 -0.008 0.000 0.286 211 I C 0.814 176.731 176.117 -0.334 0.000 1.002 211 I CA -0.437 60.758 61.300 -0.176 0.000 1.135 211 I CB 1.761 39.741 38.000 -0.033 0.000 1.288 211 I HN 0.002 nan 8.210 nan 0.000 0.448 212 A N 5.220 127.790 122.820 -0.417 0.000 1.898 212 A HA 0.548 4.863 4.320 -0.008 0.000 0.214 212 A C 1.005 178.616 177.584 0.045 0.000 1.183 212 A CA 1.263 53.129 52.037 -0.286 0.000 0.622 212 A CB 0.078 18.920 19.000 -0.263 0.000 0.824 212 A HN 0.764 nan 8.150 nan 0.000 0.444 213 A N -1.948 120.836 122.820 -0.061 0.000 2.610 213 A HA 0.630 4.945 4.320 -0.008 0.000 0.291 213 A C -1.357 176.360 177.584 0.221 0.000 1.086 213 A CA -0.370 51.768 52.037 0.168 0.000 0.677 213 A CB 0.543 19.733 19.000 0.317 0.000 1.278 213 A HN 0.829 nan 8.150 nan 0.000 0.414 214 L N 0.678 122.024 121.223 0.204 0.000 2.365 214 L HA 0.828 5.163 4.340 -0.008 0.000 0.273 214 L C -0.297 176.675 176.870 0.169 0.000 1.000 214 L CA -0.260 54.698 54.840 0.196 0.000 0.819 214 L CB 2.008 44.149 42.059 0.136 0.000 1.284 214 L HN 0.703 nan 8.230 nan 0.000 0.418 215 S N 5.430 121.229 115.700 0.166 0.000 2.454 215 S HA 0.732 5.197 4.470 -0.008 0.000 0.306 215 S C -0.898 173.810 174.600 0.180 0.000 1.100 215 S CA -0.583 57.650 58.200 0.055 0.000 1.087 215 S CB 0.956 64.060 63.200 -0.161 0.000 1.019 215 S HN 0.622 nan 8.310 nan 0.000 0.480 216 I N 3.049 123.743 120.570 0.207 0.000 2.775 216 I HA 0.402 4.567 4.170 -0.008 0.000 0.295 216 I C -0.752 175.565 176.117 0.333 0.000 1.287 216 I CA -0.615 60.869 61.300 0.307 0.000 1.029 216 I CB 1.959 40.088 38.000 0.215 0.000 1.282 216 I HN 0.603 nan 8.210 nan 0.000 0.426 217 E N 3.428 123.824 120.200 0.326 0.000 2.392 217 E HA 0.068 4.413 4.350 -0.008 0.000 0.264 217 E C -0.467 176.242 176.600 0.180 0.000 1.024 217 E CA 0.025 56.568 56.400 0.238 0.000 0.903 217 E CB 0.951 30.751 29.700 0.167 0.000 0.963 217 E HN 0.417 nan 8.360 nan 0.000 0.432 218 S N 4.046 119.841 115.700 0.158 0.000 2.416 218 S HA 0.104 4.569 4.470 -0.008 0.000 0.302 218 S C 0.653 175.325 174.600 0.120 0.000 1.120 218 S CA -0.245 58.035 58.200 0.132 0.000 1.067 218 S CB -0.082 63.190 63.200 0.121 0.000 1.057 218 S HN 0.614 nan 8.310 nan 0.000 0.518 219 M N 2.875 122.546 119.600 0.118 0.000 2.903 219 M HA -0.173 4.302 4.480 -0.008 0.000 0.180 219 M C -0.313 176.013 176.300 0.043 0.000 0.647 219 M CA 1.340 56.691 55.300 0.084 0.000 0.688 219 M CB -2.177 30.465 32.600 0.071 0.000 2.482 219 M HN 0.441 nan 8.290 nan 0.000 0.275 220 V N 1.620 121.559 119.914 0.040 0.000 2.525 220 V HA 0.386 4.501 4.120 -0.008 0.000 0.299 220 V C 0.061 176.162 176.094 0.012 0.000 1.034 220 V CA -0.801 61.499 62.300 -0.001 0.000 0.863 220 V CB 1.973 33.773 31.823 -0.037 0.000 0.999 220 V HN 0.291 nan 8.190 nan 0.000 0.423 221 Q N 2.373 122.167 119.800 -0.010 0.000 2.294 221 Q HA 0.433 4.768 4.340 -0.008 0.000 0.257 221 Q C 1.059 177.033 176.000 -0.044 0.000 0.955 221 Q CA 0.224 56.025 55.803 -0.004 0.000 0.936 221 Q CB 1.949 30.672 28.738 -0.025 0.000 1.188 221 Q HN 0.948 nan 8.270 nan 0.000 0.420 222 G N 1.541 110.342 108.800 0.001 0.000 2.564 222 G HA2 -0.061 3.894 3.960 -0.008 0.000 0.212 222 G HA3 -0.061 3.894 3.960 -0.008 0.000 0.212 222 G C 1.164 176.073 174.900 0.015 0.000 1.199 222 G CA 0.602 45.648 45.100 -0.090 0.000 0.832 222 G HN 0.655 nan 8.290 nan 0.000 0.565 223 A N 0.329 123.232 122.820 0.138 0.000 2.125 223 A HA 0.134 4.449 4.320 -0.008 0.000 0.219 223 A C 2.385 179.940 177.584 -0.049 0.000 1.156 223 A CA 1.990 54.055 52.037 0.047 0.000 0.671 223 A CB -0.382 18.448 19.000 -0.283 0.000 0.794 223 A HN 0.329 nan 8.150 nan 0.000 0.459 224 S N -1.942 113.723 115.700 -0.059 0.000 2.527 224 S HA 0.331 4.796 4.470 -0.008 0.000 0.222 224 S C 1.167 175.689 174.600 -0.130 0.000 0.985 224 S CA 1.086 59.218 58.200 -0.114 0.000 0.921 224 S CB 0.002 63.128 63.200 -0.125 0.000 0.772 224 S HN 1.530 nan 8.310 nan 0.000 0.529 225 G N 0.952 109.694 108.800 -0.097 0.000 2.161 225 G HA2 -0.105 3.850 3.960 -0.008 0.000 0.140 225 G HA3 -0.105 3.850 3.960 -0.008 0.000 0.140 225 G C 0.187 175.024 174.900 -0.105 0.000 1.040 225 G CA -0.300 44.749 45.100 -0.085 0.000 0.735 225 G HN 0.236 nan 8.290 nan 0.000 0.496 226 M N -0.660 118.860 119.600 -0.133 0.000 2.350 226 M HA -0.152 4.323 4.480 -0.008 0.000 0.190 226 M C 0.238 176.474 176.300 -0.107 0.000 0.710 226 M CA 0.779 55.993 55.300 -0.143 0.000 0.495 226 M CB -2.220 30.290 32.600 -0.149 0.000 1.136 226 M HN 0.449 nan 8.290 nan 0.000 0.901 227 I N 0.482 120.976 120.570 -0.126 0.000 2.301 227 I HA 0.269 4.434 4.170 -0.008 0.000 0.292 227 I C 0.693 176.770 176.117 -0.066 0.000 1.046 227 I CA -0.663 60.566 61.300 -0.118 0.000 1.282 227 I CB 0.958 38.797 38.000 -0.268 0.000 1.409 227 I HN 0.017 nan 8.210 nan 0.000 0.484 228 V N 7.532 127.427 119.914 -0.031 0.000 2.498 228 V HA 0.227 4.342 4.120 -0.008 0.000 0.279 228 V C 0.599 176.684 176.094 -0.014 0.000 1.048 228 V CA -0.432 61.852 62.300 -0.026 0.000 0.967 228 V CB 1.219 33.024 31.823 -0.030 0.000 0.988 228 V HN 0.667 nan 8.190 nan 0.000 0.473 229 M N 7.479 127.075 119.600 -0.007 0.000 2.238 229 M HA 0.282 4.757 4.480 -0.008 0.000 0.347 229 M C -2.104 174.209 176.300 0.021 0.000 1.173 229 M CA -1.340 53.960 55.300 -0.001 0.000 1.147 229 M CB 0.630 33.286 32.600 0.093 0.000 1.547 229 M HN 0.414 nan 8.290 nan 0.000 0.455 230 P HA 0.061 nan 4.420 nan 0.000 0.271 230 P C -1.064 176.288 177.300 0.087 0.000 1.218 230 P CA -0.124 63.002 63.100 0.043 0.000 0.780 230 P CB 0.266 31.987 31.700 0.034 0.000 0.901 231 E N 0.747 120.983 120.200 0.059 0.000 2.558 231 E HA 0.170 4.515 4.350 -0.008 0.000 0.255 231 E C 1.186 177.839 176.600 0.088 0.000 0.968 231 E CA 1.145 57.583 56.400 0.062 0.000 0.939 231 E CB -0.496 29.227 29.700 0.039 0.000 0.921 231 E HN 0.816 nan 8.360 nan 0.000 0.477 232 G N 2.676 111.532 108.800 0.092 0.000 2.213 232 G HA2 -0.389 3.566 3.960 -0.008 0.000 0.236 232 G HA3 -0.389 3.566 3.960 -0.008 0.000 0.236 232 G C 0.505 175.464 174.900 0.097 0.000 0.991 232 G CA 0.365 45.512 45.100 0.079 0.000 0.629 232 G HN 0.682 nan 8.290 nan 0.000 0.517 233 Y N 0.841 121.159 120.300 0.030 0.000 2.133 233 Y HA 0.141 4.686 4.550 -0.008 0.000 0.287 233 Y C 2.682 178.606 175.900 0.040 0.000 1.134 233 Y CA 2.155 60.277 58.100 0.036 0.000 1.133 233 Y CB -0.223 38.260 38.460 0.039 0.000 0.987 233 Y HN 0.230 nan 8.280 nan 0.000 0.502 234 L N -0.040 121.183 121.223 0.001 0.000 2.079 234 L HA -0.229 4.106 4.340 -0.008 0.000 0.210 234 L C 2.419 179.233 176.870 -0.094 0.000 1.081 234 L CA 1.881 56.689 54.840 -0.054 0.000 0.752 234 L CB -0.983 41.121 42.059 0.076 0.000 0.896 234 L HN 0.487 nan 8.230 nan 0.000 0.433 235 A N -0.775 122.016 122.820 -0.050 0.000 2.066 235 A HA -0.026 4.289 4.320 -0.008 0.000 0.218 235 A C 2.229 179.771 177.584 -0.071 0.000 1.157 235 A CA 1.193 53.205 52.037 -0.041 0.000 0.670 235 A CB -0.733 18.261 19.000 -0.010 0.000 0.804 235 A HN 0.495 nan 8.150 nan 0.000 0.453 236 G N -0.347 108.382 108.800 -0.119 0.000 2.430 236 G HA2 -0.016 3.939 3.960 -0.008 0.000 0.216 236 G HA3 -0.016 3.939 3.960 -0.008 0.000 0.216 236 G C 1.590 176.385 174.900 -0.175 0.000 1.146 236 G CA 1.331 46.352 45.100 -0.132 0.000 0.793 236 G HN 0.898 nan 8.290 nan 0.000 0.537 237 V N 0.344 120.088 119.914 -0.284 0.000 2.453 237 V HA 0.024 4.139 4.120 -0.008 0.000 0.247 237 V C 2.592 178.635 176.094 -0.085 0.000 1.048 237 V CA 2.127 64.302 62.300 -0.209 0.000 1.049 237 V CB -0.428 31.235 31.823 -0.265 0.000 0.672 237 V HN 0.280 nan 8.190 nan 0.000 0.457 238 R N 1.241 121.697 120.500 -0.073 0.000 2.083 238 R HA -0.193 4.142 4.340 -0.008 0.000 0.237 238 R C 2.413 178.703 176.300 -0.016 0.000 1.137 238 R CA 2.412 58.492 56.100 -0.033 0.000 0.951 238 R CB -1.042 29.238 30.300 -0.033 0.000 0.851 238 R HN 0.732 nan 8.270 nan 0.000 0.434 239 E N 0.520 120.706 120.200 -0.023 0.000 2.047 239 E HA -0.170 4.175 4.350 -0.008 0.000 0.191 239 E C 2.020 178.632 176.600 0.020 0.000 0.987 239 E CA 1.550 57.944 56.400 -0.009 0.000 0.799 239 E CB -0.200 29.491 29.700 -0.015 0.000 0.752 239 E HN 0.495 nan 8.360 nan 0.000 0.449 240 L N 0.296 121.541 121.223 0.035 0.000 2.042 240 L HA -0.243 4.092 4.340 -0.008 0.000 0.210 240 L C 2.957 179.925 176.870 0.163 0.000 1.076 240 L CA 1.324 56.236 54.840 0.120 0.000 0.749 240 L CB -0.476 41.615 42.059 0.054 0.000 0.893 240 L HN 0.280 nan 8.230 nan 0.000 0.432 241 C N -0.786 118.564 119.300 0.083 0.000 2.432 241 C HA -0.154 4.301 4.460 -0.008 0.000 0.277 241 C C 2.952 178.000 174.990 0.097 0.000 1.249 241 C CA 1.394 60.469 59.018 0.095 0.000 1.725 241 C CB -0.832 26.946 27.740 0.064 0.000 2.028 241 C HN 0.527 nan 8.230 nan 0.000 0.477 242 T N 0.445 115.032 114.554 0.055 0.000 2.684 242 T HA -0.175 4.170 4.350 -0.008 0.000 0.267 242 T C 1.766 176.468 174.700 0.003 0.000 1.036 242 T CA 2.212 64.332 62.100 0.034 0.000 1.148 242 T CB -0.527 68.344 68.868 0.006 0.000 0.863 242 T HN 0.584 nan 8.240 nan 0.000 0.436 243 T N 0.419 114.953 114.554 -0.035 0.000 2.833 243 T HA -0.050 4.296 4.350 -0.008 0.000 0.269 243 T C 0.972 175.441 174.700 -0.385 0.000 1.054 243 T CA 1.019 62.997 62.100 -0.204 0.000 1.135 243 T CB -0.277 68.441 68.868 -0.250 0.000 0.869 243 T HN 0.502 nan 8.240 nan 0.000 0.466 244 Y N 0.816 121.047 120.300 -0.116 0.000 2.555 244 Y HA 0.230 4.775 4.550 -0.008 0.000 0.259 244 Y C 0.255 176.130 175.900 -0.042 0.000 1.179 244 Y CA -0.886 57.078 58.100 -0.226 0.000 1.230 244 Y CB 0.214 38.508 38.460 -0.276 0.000 1.146 244 Y HN 0.032 nan 8.280 nan 0.000 0.526 245 D N 0.316 120.787 120.400 0.118 0.000 2.746 245 D HA -0.140 4.495 4.640 -0.008 0.000 0.236 245 D C -0.934 175.483 176.300 0.196 0.000 1.129 245 D CA 0.471 54.581 54.000 0.184 0.000 0.691 245 D CB -1.218 39.681 40.800 0.165 0.000 1.077 245 D HN 0.026 nan 8.370 nan 0.000 0.432 246 V N 1.076 121.107 119.914 0.195 0.000 2.448 246 V HA 0.357 4.472 4.120 -0.008 0.000 0.295 246 V C 0.949 177.174 176.094 0.217 0.000 1.025 246 V CA -0.855 61.554 62.300 0.183 0.000 0.859 246 V CB 1.948 33.841 31.823 0.117 0.000 0.988 246 V HN 0.080 nan 8.190 nan 0.000 0.431 247 L N 4.959 126.350 121.223 0.279 0.000 2.456 247 L HA 0.380 4.715 4.340 -0.008 0.000 0.272 247 L C 0.186 177.123 176.870 0.111 0.000 1.189 247 L CA 0.309 55.242 54.840 0.155 0.000 0.846 247 L CB 0.438 42.558 42.059 0.102 0.000 1.111 247 L HN 0.601 nan 8.230 nan 0.000 0.475 248 M N 4.556 124.190 119.600 0.057 0.000 2.101 248 M HA 0.448 4.923 4.480 -0.008 0.000 0.340 248 M C -1.009 175.309 176.300 0.030 0.000 1.057 248 M CA -0.438 54.893 55.300 0.050 0.000 0.984 248 M CB 0.808 33.425 32.600 0.029 0.000 1.560 248 M HN 0.453 nan 8.290 nan 0.000 0.435 249 I N 5.651 126.249 120.570 0.047 0.000 2.304 249 I HA 0.302 4.467 4.170 -0.008 0.000 0.291 249 I C -0.694 175.436 176.117 0.021 0.000 1.018 249 I CA -0.693 60.619 61.300 0.019 0.000 1.260 249 I CB 1.409 39.415 38.000 0.010 0.000 1.390 249 I HN 0.357 nan 8.210 nan 0.000 0.475 250 V N 5.415 125.340 119.914 0.018 0.000 2.370 250 V HA 0.207 4.322 4.120 -0.008 0.000 0.283 250 V C -0.145 175.993 176.094 0.073 0.000 1.023 250 V CA -0.569 61.759 62.300 0.047 0.000 0.857 250 V CB 1.693 33.525 31.823 0.015 0.000 0.985 250 V HN 0.597 nan 8.190 nan 0.000 0.443 251 D N 4.062 124.545 120.400 0.139 0.000 2.380 251 D HA 0.185 4.820 4.640 -0.008 0.000 0.230 251 D C 0.590 177.008 176.300 0.197 0.000 1.154 251 D CA -0.105 54.013 54.000 0.197 0.000 0.859 251 D CB 1.055 42.067 40.800 0.353 0.000 1.045 251 D HN 0.551 nan 8.370 nan 0.000 0.495 252 E N 2.857 123.170 120.200 0.188 0.000 2.437 252 E HA 0.046 4.391 4.350 -0.008 0.000 0.195 252 E C 1.589 178.336 176.600 0.245 0.000 1.029 252 E CA -0.062 56.462 56.400 0.207 0.000 0.948 252 E CB 0.954 30.794 29.700 0.234 0.000 1.082 252 E HN 0.336 nan 8.360 nan 0.000 0.456 253 V N 0.841 120.911 119.914 0.259 0.000 2.407 253 V HA -0.249 3.866 4.120 -0.008 0.000 0.248 253 V C 2.232 178.505 176.094 0.297 0.000 1.055 253 V CA 2.265 64.734 62.300 0.281 0.000 1.049 253 V CB -0.345 31.632 31.823 0.258 0.000 0.662 253 V HN 0.315 nan 8.190 nan 0.000 0.455 254 A N 0.263 123.263 122.820 0.301 0.000 1.956 254 A HA -0.067 4.248 4.320 -0.008 0.000 0.212 254 A C 2.382 180.084 177.584 0.198 0.000 1.188 254 A CA 1.463 53.690 52.037 0.317 0.000 0.675 254 A CB -0.574 18.654 19.000 0.380 0.000 0.845 254 A HN 0.569 nan 8.150 nan 0.000 0.455 255 T N -2.259 112.387 114.554 0.154 0.000 3.043 255 T HA 0.270 4.615 4.350 -0.008 0.000 0.263 255 T C 1.167 175.893 174.700 0.043 0.000 1.094 255 T CA 0.533 62.689 62.100 0.094 0.000 1.127 255 T CB -0.601 68.326 68.868 0.099 0.000 0.905 255 T HN 0.441 nan 8.240 nan 0.000 0.490 256 G N 0.683 109.512 108.800 0.049 0.000 2.614 256 G HA2 0.377 4.332 3.960 -0.008 0.000 0.239 256 G HA3 0.377 4.332 3.960 -0.008 0.000 0.239 256 G C -0.406 174.331 174.900 -0.272 0.000 1.240 256 G CA -0.741 44.215 45.100 -0.240 0.000 0.842 256 G HN 0.408 nan 8.290 nan 0.000 0.584 257 F N -0.450 119.132 119.950 -0.614 0.000 2.803 257 F HA -0.186 4.336 4.527 -0.009 0.000 0.323 257 F C 1.723 177.420 175.800 -0.172 0.000 1.033 257 F CA 1.363 59.011 58.000 -0.587 0.000 1.066 257 F CB -1.512 37.221 39.000 -0.445 0.000 1.283 257 F HN 1.656 nan 8.300 nan 0.000 0.816 258 G N -0.624 108.130 108.800 -0.075 0.000 2.267 258 G HA2 -0.475 3.480 3.960 -0.008 0.000 0.257 258 G HA3 -0.475 3.480 3.960 -0.008 0.000 0.257 258 G C 1.098 176.001 174.900 0.005 0.000 0.998 258 G CA 0.833 45.987 45.100 0.090 0.000 0.620 258 G HN 0.728 nan 8.290 nan 0.000 0.529 259 R N 1.508 122.027 120.500 0.030 0.000 2.119 259 R HA -0.091 4.244 4.340 -0.008 0.000 0.246 259 R C 2.519 178.836 176.300 0.028 0.000 1.146 259 R CA 2.992 59.116 56.100 0.041 0.000 0.962 259 R CB -0.996 29.343 30.300 0.065 0.000 0.863 259 R HN 0.851 nan 8.270 nan 0.000 0.442 260 T N -3.703 110.876 114.554 0.042 0.000 3.223 260 T HA 0.328 4.673 4.350 -0.008 0.000 0.259 260 T C 0.998 175.772 174.700 0.124 0.000 1.015 260 T CA 0.149 62.311 62.100 0.103 0.000 0.908 260 T CB 0.107 69.091 68.868 0.193 0.000 1.054 260 T HN 0.452 nan 8.240 nan 0.000 0.567 261 G N 1.320 110.115 108.800 -0.008 0.000 2.153 261 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.252 261 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.252 261 G C -0.063 174.799 174.900 -0.064 0.000 0.994 261 G CA 0.215 45.284 45.100 -0.051 0.000 0.698 261 G HN 0.634 nan 8.290 nan 0.000 0.521 262 K N -1.447 118.889 120.400 -0.106 0.000 2.395 262 K HA 0.707 5.022 4.320 -0.008 0.000 0.245 262 K C 0.989 177.481 176.600 -0.181 0.000 1.017 262 K CA -1.000 55.170 56.287 -0.195 0.000 0.852 262 K CB 0.960 33.231 32.500 -0.382 0.000 1.311 262 K HN 0.037 nan 8.250 nan 0.000 0.452 263 M N 0.260 119.731 119.600 -0.214 0.000 2.077 263 M HA 0.089 4.564 4.480 -0.008 0.000 0.261 263 M C -0.355 175.476 176.300 -0.782 0.000 1.070 263 M CA 1.861 56.909 55.300 -0.420 0.000 1.125 263 M CB 0.017 32.414 32.600 -0.338 0.000 1.339 263 M HN 0.428 nan 8.290 nan 0.000 0.409 264 F N -1.214 118.575 119.950 -0.268 0.000 2.508 264 F HA 0.565 5.087 4.527 -0.008 0.000 0.325 264 F C 1.056 176.755 175.800 -0.168 0.000 1.090 264 F CA -0.528 57.317 58.000 -0.258 0.000 0.945 264 F CB 1.033 39.843 39.000 -0.316 0.000 1.156 264 F HN 0.079 nan 8.300 nan 0.000 0.463 265 A N 0.539 123.414 122.820 0.092 0.000 2.067 265 A HA -0.136 4.179 4.320 -0.008 0.000 0.219 265 A C 1.875 179.557 177.584 0.162 0.000 1.158 265 A CA 1.432 53.561 52.037 0.154 0.000 0.661 265 A CB -1.303 17.814 19.000 0.195 0.000 0.801 265 A HN 0.972 nan 8.150 nan 0.000 0.452 266 C N -0.814 118.538 119.300 0.085 0.000 2.511 266 C HA 0.125 4.580 4.460 -0.008 0.000 0.277 266 C C 1.792 176.784 174.990 0.004 0.000 1.451 266 C CA 0.324 59.371 59.018 0.048 0.000 1.735 266 C CB -1.650 26.090 27.740 -0.000 0.000 1.704 266 C HN 0.632 nan 8.230 nan 0.000 0.571 267 E N 0.448 120.620 120.200 -0.047 0.000 2.204 267 E HA -0.157 4.188 4.350 -0.008 0.000 0.194 267 E C 1.788 178.323 176.600 -0.109 0.000 0.989 267 E CA 0.974 57.311 56.400 -0.105 0.000 0.824 267 E CB -0.309 29.295 29.700 -0.160 0.000 0.756 267 E HN 0.782 nan 8.360 nan 0.000 0.477 268 H N 0.769 119.838 119.070 -0.001 0.000 2.390 268 H HA -0.091 4.460 4.556 -0.008 0.000 0.298 268 H C 1.098 176.428 175.328 0.002 0.000 1.106 268 H CA 1.176 57.225 56.048 0.001 0.000 1.297 268 H CB 0.221 29.988 29.762 0.008 0.000 1.375 268 H HN 0.302 nan 8.280 nan 0.000 0.509 269 E N -0.151 120.116 120.200 0.112 0.000 2.603 269 E HA 0.063 4.408 4.350 -0.008 0.000 0.211 269 E C -0.491 176.122 176.600 0.022 0.000 0.995 269 E CA -0.266 56.172 56.400 0.063 0.000 0.990 269 E CB 0.290 30.029 29.700 0.066 0.000 1.036 269 E HN 0.407 nan 8.360 nan 0.000 0.475 270 N N 1.138 119.840 118.700 0.004 0.000 2.705 270 N HA -0.173 4.562 4.740 -0.008 0.000 0.255 270 N C -0.427 175.067 175.510 -0.027 0.000 1.008 270 N CA 0.601 53.638 53.050 -0.021 0.000 0.742 270 N CB -1.012 37.462 38.487 -0.021 0.000 0.906 270 N HN 0.131 nan 8.380 nan 0.000 0.541 271 V N -0.597 119.302 119.914 -0.025 0.000 2.567 271 V HA 0.339 4.454 4.120 -0.008 0.000 0.289 271 V C -0.022 176.032 176.094 -0.066 0.000 1.049 271 V CA -0.386 61.892 62.300 -0.036 0.000 0.969 271 V CB 1.734 33.544 31.823 -0.022 0.000 0.995 271 V HN 0.127 nan 8.190 nan 0.000 0.471 272 Q N 6.267 126.026 119.800 -0.069 0.000 2.400 272 Q HA 0.472 4.807 4.340 -0.008 0.000 0.255 272 Q C -2.543 173.406 176.000 -0.086 0.000 1.008 272 Q CA -1.769 53.979 55.803 -0.093 0.000 0.841 272 Q CB 1.385 30.074 28.738 -0.082 0.000 1.220 272 Q HN 0.677 nan 8.270 nan 0.000 0.474 273 P HA 0.085 nan 4.420 nan 0.000 0.272 273 P C 0.247 177.493 177.300 -0.090 0.000 1.230 273 P CA -0.197 62.851 63.100 -0.087 0.000 0.788 273 P CB 1.165 32.799 31.700 -0.111 0.000 0.949 274 D N 0.048 120.405 120.400 -0.072 0.000 2.162 274 D HA 0.061 4.696 4.640 -0.008 0.000 0.205 274 D C 0.481 176.722 176.300 -0.098 0.000 0.964 274 D CA 1.247 55.190 54.000 -0.096 0.000 0.847 274 D CB 0.316 41.056 40.800 -0.100 0.000 0.988 274 D HN 0.221 nan 8.370 nan 0.000 0.480 275 L N 0.319 121.500 121.223 -0.070 0.000 2.388 275 L HA 0.504 4.839 4.340 -0.008 0.000 0.264 275 L C -0.651 176.205 176.870 -0.023 0.000 0.998 275 L CA -0.489 54.319 54.840 -0.053 0.000 0.817 275 L CB 3.058 45.080 42.059 -0.062 0.000 1.338 275 L HN -0.167 nan 8.230 nan 0.000 0.414 276 M N 2.265 121.884 119.600 0.031 0.000 2.277 276 M HA 0.726 5.201 4.480 -0.008 0.000 0.282 276 M C -1.578 174.831 176.300 0.182 0.000 1.074 276 M CA -0.338 54.994 55.300 0.054 0.000 0.954 276 M CB 2.137 34.678 32.600 -0.098 0.000 1.672 276 M HN 0.706 nan 8.290 nan 0.000 0.471 277 A N 3.314 126.218 122.820 0.141 0.000 2.312 277 A HA 1.014 5.329 4.320 -0.008 0.000 0.328 277 A C -0.952 176.779 177.584 0.245 0.000 1.158 277 A CA -0.213 51.925 52.037 0.169 0.000 0.821 277 A CB 1.191 20.265 19.000 0.124 0.000 1.170 277 A HN 1.106 nan 8.150 nan 0.000 0.490 278 A N 0.210 123.199 122.820 0.283 0.000 2.612 278 A HA 0.933 5.248 4.320 -0.008 0.000 0.293 278 A C -0.051 177.744 177.584 0.351 0.000 1.075 278 A CA 0.149 52.423 52.037 0.395 0.000 0.680 278 A CB 1.122 20.484 19.000 0.602 0.000 1.279 278 A HN 2.482 nan 8.150 nan 0.000 0.411 279 G N -0.335 108.701 108.800 0.394 0.000 2.565 279 G HA2 0.484 4.439 3.960 -0.008 0.000 0.142 279 G HA3 0.484 4.439 3.960 -0.008 0.000 0.142 279 G C 0.228 175.276 174.900 0.247 0.000 1.181 279 G CA 0.552 45.813 45.100 0.268 0.000 1.066 279 G HN 1.057 nan 8.290 nan 0.000 0.530 280 K N -1.047 119.453 120.400 0.166 0.000 4.822 280 K HA -0.307 4.008 4.320 -0.008 0.000 0.252 280 K C 1.843 178.502 176.600 0.098 0.000 0.687 280 K CA 2.216 58.584 56.287 0.134 0.000 0.808 280 K CB -1.580 31.029 32.500 0.182 0.000 0.777 280 K HN 1.086 nan 8.250 nan 0.000 0.840 281 G N 1.057 109.940 108.800 0.139 0.000 2.882 281 G HA2 -0.031 3.924 3.960 -0.008 0.000 0.206 281 G HA3 -0.031 3.924 3.960 -0.008 0.000 0.206 281 G C 1.109 175.866 174.900 -0.238 0.000 1.155 281 G CA 0.507 45.639 45.100 0.054 0.000 0.800 281 G HN 0.470 nan 8.290 nan 0.000 0.524 282 I N 1.254 121.571 120.570 -0.423 0.000 2.286 282 I HA -0.156 4.009 4.170 -0.008 0.000 0.248 282 I C 2.522 178.368 176.117 -0.452 0.000 1.115 282 I CA 1.796 62.524 61.300 -0.953 0.000 1.392 282 I CB 0.194 37.936 38.000 -0.429 0.000 1.065 282 I HN 0.282 nan 8.210 nan 0.000 0.418 283 T N -2.703 111.742 114.554 -0.182 0.000 3.163 283 T HA 0.349 4.694 4.350 -0.008 0.000 0.252 283 T C 1.333 176.009 174.700 -0.040 0.000 1.056 283 T CA 0.263 62.317 62.100 -0.077 0.000 0.947 283 T CB 0.388 69.260 68.868 0.006 0.000 1.016 283 T HN 0.564 nan 8.240 nan 0.000 0.554 284 G N 0.984 109.770 108.800 -0.023 0.000 2.184 284 G HA2 0.028 3.983 3.960 -0.008 0.000 0.264 284 G HA3 0.028 3.983 3.960 -0.008 0.000 0.264 284 G C 0.991 175.959 174.900 0.114 0.000 0.975 284 G CA 0.205 45.340 45.100 0.058 0.000 0.642 284 G HN 1.866 nan 8.290 nan 0.000 0.536 285 G N -2.058 106.815 108.800 0.121 0.000 2.140 285 G HA2 -0.151 3.804 3.960 -0.008 0.000 0.211 285 G HA3 -0.151 3.804 3.960 -0.008 0.000 0.211 285 G C 0.496 175.543 174.900 0.245 0.000 1.013 285 G CA 0.859 46.044 45.100 0.142 0.000 0.705 285 G HN 0.924 nan 8.290 nan 0.000 0.508 286 Y N -0.645 119.655 120.300 -0.000 0.000 2.500 286 Y HA 0.599 5.144 4.550 -0.009 0.000 0.284 286 Y C 1.572 177.466 175.900 -0.009 0.000 1.118 286 Y CA 0.395 58.499 58.100 0.007 0.000 1.241 286 Y CB 0.513 38.980 38.460 0.011 0.000 1.171 286 Y HN 0.283 nan 8.280 nan 0.000 0.540 287 L N 0.418 121.724 121.223 0.139 0.000 2.465 287 L HA 0.397 4.733 4.340 -0.008 0.000 0.257 287 L C -2.659 174.223 176.870 0.019 0.000 0.988 287 L CA -2.139 52.732 54.840 0.051 0.000 0.827 287 L CB 2.673 44.764 42.059 0.053 0.000 1.397 287 L HN -0.229 nan 8.230 nan 0.000 0.410 288 P HA 0.277 nan 4.420 nan 0.000 0.273 288 P C -1.126 176.177 177.300 0.004 0.000 1.319 288 P CA 0.058 63.150 63.100 -0.015 0.000 0.885 288 P CB 0.189 31.858 31.700 -0.052 0.000 1.015 289 I N 2.406 122.998 120.570 0.038 0.000 2.769 289 I HA 0.736 4.901 4.170 -0.008 0.000 0.298 289 I C -0.091 176.099 176.117 0.122 0.000 1.128 289 I CA -1.112 60.235 61.300 0.078 0.000 1.031 289 I CB 2.052 40.094 38.000 0.071 0.000 1.235 289 I HN 0.284 nan 8.210 nan 0.000 0.423 290 A N 4.852 127.777 122.820 0.175 0.000 2.594 290 A HA 0.924 5.239 4.320 -0.008 0.000 0.291 290 A C -1.687 176.002 177.584 0.175 0.000 1.105 290 A CA -0.528 51.615 52.037 0.177 0.000 0.694 290 A CB 2.117 21.205 19.000 0.146 0.000 1.291 290 A HN 0.355 nan 8.150 nan 0.000 0.410 291 V N 0.248 120.218 119.914 0.093 0.000 2.888 291 V HA 0.662 4.777 4.120 -0.008 0.000 0.309 291 V C -0.629 175.399 176.094 -0.110 0.000 1.114 291 V CA -0.492 61.738 62.300 -0.117 0.000 0.940 291 V CB 2.494 34.088 31.823 -0.382 0.000 1.021 291 V HN 0.969 nan 8.190 nan 0.000 0.426 292 T N 4.216 118.680 114.554 -0.151 0.000 2.791 292 T HA 0.652 4.997 4.350 -0.008 0.000 0.288 292 T C -0.653 173.914 174.700 -0.221 0.000 0.999 292 T CA -0.143 61.895 62.100 -0.104 0.000 0.952 292 T CB 0.491 69.319 68.868 -0.066 0.000 0.938 292 T HN 0.261 nan 8.240 nan 0.000 0.444 293 F N 1.929 121.813 119.950 -0.110 0.000 2.375 293 F HA 0.694 5.217 4.527 -0.007 0.000 0.333 293 F C 0.766 176.474 175.800 -0.153 0.000 1.104 293 F CA -0.668 57.245 58.000 -0.145 0.000 1.149 293 F CB 0.917 39.801 39.000 -0.193 0.000 1.190 293 F HN 0.641 nan 8.300 nan 0.000 0.533 294 A N 0.596 123.442 122.820 0.043 0.000 2.515 294 A HA 0.703 5.018 4.320 -0.008 0.000 0.296 294 A C -0.356 177.202 177.584 -0.044 0.000 1.094 294 A CA -0.691 51.319 52.037 -0.046 0.000 0.718 294 A CB 0.870 19.807 19.000 -0.105 0.000 1.307 294 A HN 0.742 nan 8.150 nan 0.000 0.408 295 T N -1.348 113.161 114.554 -0.075 0.000 2.813 295 T HA 0.309 4.654 4.350 -0.008 0.000 0.297 295 T C 0.811 175.493 174.700 -0.030 0.000 1.036 295 T CA 0.579 62.637 62.100 -0.070 0.000 1.044 295 T CB 0.840 69.652 68.868 -0.094 0.000 0.993 295 T HN 0.656 nan 8.240 nan 0.000 0.535 296 E N 0.272 120.456 120.200 -0.027 0.000 2.106 296 E HA -0.094 4.251 4.350 -0.008 0.000 0.192 296 E C 1.583 178.235 176.600 0.086 0.000 0.984 296 E CA 1.233 57.646 56.400 0.021 0.000 0.806 296 E CB -0.401 29.284 29.700 -0.024 0.000 0.750 296 E HN 0.701 nan 8.360 nan 0.000 0.458 297 D N 0.020 120.436 120.400 0.026 0.000 2.123 297 D HA -0.170 4.465 4.640 -0.008 0.000 0.196 297 D C 1.966 178.321 176.300 0.092 0.000 0.992 297 D CA 1.113 55.139 54.000 0.044 0.000 0.833 297 D CB -0.202 40.597 40.800 -0.000 0.000 0.954 297 D HN 0.301 nan 8.370 nan 0.000 0.455 298 I N -0.098 120.462 120.570 -0.016 0.000 2.179 298 I HA -0.302 3.863 4.170 -0.008 0.000 0.242 298 I C 2.348 178.604 176.117 0.232 0.000 1.088 298 I CA 0.949 62.244 61.300 -0.008 0.000 1.357 298 I CB -0.357 37.517 38.000 -0.210 0.000 1.051 298 I HN 0.019 nan 8.210 nan 0.000 0.409 299 Y N 2.801 123.123 120.300 0.037 0.000 2.114 299 Y HA -0.337 4.208 4.550 -0.008 0.000 0.282 299 Y C 2.503 178.528 175.900 0.209 0.000 1.165 299 Y CA 2.113 60.256 58.100 0.071 0.000 1.148 299 Y CB -0.237 38.229 38.460 0.009 0.000 0.972 299 Y HN 0.154 nan 8.280 nan 0.000 0.504 300 K N -0.281 120.225 120.400 0.177 0.000 2.366 300 K HA 0.158 4.473 4.320 -0.008 0.000 0.198 300 K C 2.082 178.723 176.600 0.068 0.000 1.044 300 K CA 0.819 57.150 56.287 0.074 0.000 0.973 300 K CB -0.412 32.126 32.500 0.063 0.000 0.767 300 K HN 0.263 nan 8.250 nan 0.000 0.475 301 A N 1.122 124.000 122.820 0.096 0.000 2.076 301 A HA -0.059 4.256 4.320 -0.008 0.000 0.220 301 A C 1.277 178.703 177.584 -0.262 0.000 1.160 301 A CA 0.930 52.910 52.037 -0.094 0.000 0.653 301 A CB -0.644 18.291 19.000 -0.107 0.000 0.801 301 A HN 0.399 nan 8.150 nan 0.000 0.455 302 F N -3.467 116.422 119.950 -0.102 0.000 2.678 302 F HA 0.266 4.787 4.527 -0.009 0.000 0.305 302 F C 0.390 176.098 175.800 -0.153 0.000 1.090 302 F CA -0.415 57.505 58.000 -0.134 0.000 1.272 302 F CB 0.248 39.156 39.000 -0.154 0.000 1.060 302 F HN 0.222 nan 8.300 nan 0.000 0.576 303 Y N 1.884 122.113 120.300 -0.118 0.000 2.353 303 Y HA 0.460 5.006 4.550 -0.007 0.000 0.340 303 Y C -0.454 175.400 175.900 -0.077 0.000 0.972 303 Y CA -0.391 57.625 58.100 -0.141 0.000 1.157 303 Y CB 0.288 38.630 38.460 -0.197 0.000 1.157 303 Y HN -0.036 nan 8.280 nan 0.000 0.495 304 D N 2.810 123.122 120.400 -0.147 0.000 2.807 304 D HA 0.076 4.711 4.640 -0.008 0.000 0.279 304 D C -1.619 174.619 176.300 -0.105 0.000 1.247 304 D CA -0.583 53.385 54.000 -0.053 0.000 0.749 304 D CB 1.548 42.319 40.800 -0.048 0.000 1.264 304 D HN 0.455 nan 8.370 nan 0.000 0.421 305 D N 0.659 121.038 120.400 -0.034 0.000 2.515 305 D HA -0.084 4.551 4.640 -0.008 0.000 0.232 305 D C 0.662 176.978 176.300 0.027 0.000 1.157 305 D CA 0.356 54.358 54.000 0.004 0.000 0.871 305 D CB 0.272 41.087 40.800 0.025 0.000 1.200 305 D HN 0.391 nan 8.370 nan 0.000 0.466 306 Y N 1.166 121.444 120.300 -0.038 0.000 2.293 306 Y HA -0.155 4.389 4.550 -0.010 0.000 0.291 306 Y C 1.824 177.739 175.900 0.026 0.000 1.137 306 Y CA 1.294 59.388 58.100 -0.010 0.000 1.202 306 Y CB 0.404 38.867 38.460 0.006 0.000 0.990 306 Y HN 0.404 nan 8.280 nan 0.000 0.537 307 E N -0.920 119.377 120.200 0.162 0.000 2.476 307 E HA -0.051 4.294 4.350 -0.008 0.000 0.191 307 E C 0.619 177.218 176.600 -0.001 0.000 1.064 307 E CA 0.282 56.731 56.400 0.081 0.000 0.866 307 E CB -0.580 29.197 29.700 0.127 0.000 0.952 307 E HN 0.659 nan 8.360 nan 0.000 0.492 308 N N 1.106 119.789 118.700 -0.029 0.000 2.461 308 N HA 0.079 4.814 4.740 -0.008 0.000 0.188 308 N C 0.046 175.507 175.510 -0.082 0.000 1.134 308 N CA -0.028 52.993 53.050 -0.048 0.000 0.878 308 N CB 0.005 38.465 38.487 -0.044 0.000 0.972 308 N HN 0.052 nan 8.380 nan 0.000 0.456 309 L N -0.667 120.483 121.223 -0.121 0.000 3.898 309 L HA -0.249 4.086 4.340 -0.008 0.000 0.407 309 L C 0.726 177.529 176.870 -0.111 0.000 1.207 309 L CA 0.137 54.914 54.840 -0.106 0.000 0.931 309 L CB -1.102 40.929 42.059 -0.046 0.000 2.014 309 L HN 0.015 nan 8.230 nan 0.000 0.858 310 K N -0.318 119.986 120.400 -0.161 0.000 2.361 310 K HA 0.178 4.493 4.320 -0.008 0.000 0.196 310 K C 0.853 177.376 176.600 -0.129 0.000 1.039 310 K CA 0.565 56.740 56.287 -0.187 0.000 1.001 310 K CB 0.078 32.474 32.500 -0.173 0.000 0.795 310 K HN 0.295 nan 8.250 nan 0.000 0.495 311 T N 1.515 115.936 114.554 -0.221 0.000 2.928 311 T HA -0.031 4.314 4.350 -0.008 0.000 0.305 311 T C -0.225 174.335 174.700 -0.233 0.000 1.035 311 T CA -0.156 61.739 62.100 -0.341 0.000 1.145 311 T CB 0.064 68.433 68.868 -0.832 0.000 0.963 311 T HN -0.000 nan 8.240 nan 0.000 0.545 312 F N 4.311 124.193 119.950 -0.113 0.000 2.462 312 F HA 0.328 4.852 4.527 -0.006 0.000 0.360 312 F C -0.330 175.375 175.800 -0.158 0.000 1.134 312 F CA -1.673 56.281 58.000 -0.076 0.000 1.148 312 F CB -0.460 38.343 39.000 -0.328 0.000 1.147 312 F HN 0.507 nan 8.300 nan 0.000 0.550 313 F N 6.193 126.019 119.950 -0.207 0.000 2.640 313 F HA 0.203 4.728 4.527 -0.004 0.000 0.354 313 F C 0.164 175.739 175.800 -0.375 0.000 1.213 313 F CA -0.165 57.715 58.000 -0.200 0.000 1.314 313 F CB -0.389 38.555 39.000 -0.095 0.000 1.679 313 F HN 0.517 nan 8.300 nan 0.000 0.622 314 H N -0.102 118.684 119.070 -0.474 0.000 2.930 314 H HA 0.755 5.307 4.556 -0.007 0.000 0.371 314 H C -0.439 174.885 175.328 -0.007 0.000 1.169 314 H CA -0.782 55.011 56.048 -0.425 0.000 1.157 314 H CB 2.226 31.391 29.762 -0.994 0.000 1.789 314 H HN 0.394 nan 8.280 nan 0.000 0.547 315 G N 2.987 111.801 108.800 0.023 0.000 1.932 315 G HA2 0.091 4.046 3.960 -0.008 0.000 0.260 315 G HA3 0.091 4.046 3.960 -0.008 0.000 0.260 315 G C -1.763 173.071 174.900 -0.111 0.000 1.708 315 G CA -0.904 44.277 45.100 0.135 0.000 0.912 315 G HN 0.610 nan 8.290 nan 0.000 0.710 316 H N 1.782 120.950 119.070 0.162 0.000 2.615 316 H HA 0.278 4.829 4.556 -0.008 0.000 0.363 316 H C 1.825 177.176 175.328 0.038 0.000 1.148 316 H CA 0.544 56.646 56.048 0.089 0.000 1.401 316 H CB 1.738 31.581 29.762 0.135 0.000 1.461 316 H HN 0.546 nan 8.280 nan 0.000 0.588 317 S N 1.372 117.131 115.700 0.099 0.000 2.399 317 S HA -0.167 4.298 4.470 -0.008 0.000 0.231 317 S C 1.335 175.790 174.600 -0.242 0.000 1.022 317 S CA 0.952 59.095 58.200 -0.096 0.000 0.983 317 S CB -0.248 62.831 63.200 -0.202 0.000 0.803 317 S HN 0.572 nan 8.310 nan 0.000 0.480 318 Y N 2.392 122.687 120.300 -0.009 0.000 2.466 318 Y HA 0.257 4.803 4.550 -0.007 0.000 0.272 318 Y C 0.952 176.874 175.900 0.036 0.000 1.169 318 Y CA -0.521 57.476 58.100 -0.171 0.000 1.285 318 Y CB -0.856 37.458 38.460 -0.244 0.000 1.078 318 Y HN 0.064 nan 8.280 nan 0.000 0.523 319 T N 1.137 115.809 114.554 0.198 0.000 2.718 319 T HA 0.117 4.462 4.350 -0.008 0.000 0.265 319 T C 1.242 175.988 174.700 0.076 0.000 1.014 319 T CA 1.498 63.687 62.100 0.148 0.000 1.172 319 T CB -0.343 68.582 68.868 0.094 0.000 1.007 319 T HN 0.763 nan 8.240 nan 0.000 0.500 320 G N 3.695 112.420 108.800 -0.126 0.000 2.179 320 G HA2 -0.328 3.627 3.960 -0.008 0.000 0.257 320 G HA3 -0.328 3.627 3.960 -0.008 0.000 0.257 320 G C 0.150 174.960 174.900 -0.150 0.000 1.010 320 G CA 0.123 44.966 45.100 -0.429 0.000 0.736 320 G HN 0.989 nan 8.290 nan 0.000 0.513 321 N N 0.012 118.761 118.700 0.082 0.000 2.142 321 N HA 0.123 4.858 4.740 -0.008 0.000 0.282 321 N C 1.717 177.267 175.510 0.067 0.000 1.342 321 N CA 0.969 54.172 53.050 0.255 0.000 0.831 321 N CB 0.312 38.889 38.487 0.150 0.000 1.083 321 N HN 0.562 nan 8.380 nan 0.000 0.492 322 Q N 2.398 122.243 119.800 0.075 0.000 2.112 322 Q HA -0.163 4.172 4.340 -0.008 0.000 0.206 322 Q C 1.430 177.435 176.000 0.009 0.000 0.987 322 Q CA 1.343 57.147 55.803 0.002 0.000 0.858 322 Q CB -0.121 28.614 28.738 -0.006 0.000 0.905 322 Q HN 0.617 nan 8.270 nan 0.000 0.420 323 L N -0.132 121.114 121.223 0.039 0.000 1.989 323 L HA -0.137 4.198 4.340 -0.008 0.000 0.211 323 L C 2.252 179.131 176.870 0.015 0.000 1.071 323 L CA 2.322 57.179 54.840 0.028 0.000 0.749 323 L CB -1.519 40.560 42.059 0.034 0.000 0.890 323 L HN 0.359 nan 8.230 nan 0.000 0.431 324 G N -1.764 107.040 108.800 0.007 0.000 2.446 324 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.217 324 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.217 324 G C 1.694 176.580 174.900 -0.024 0.000 1.168 324 G CA 1.089 46.185 45.100 -0.005 0.000 0.771 324 G HN 0.485 nan 8.290 nan 0.000 0.551 325 C N 0.818 120.086 119.300 -0.054 0.000 2.435 325 C HA 0.274 4.729 4.460 -0.008 0.000 0.279 325 C C 3.511 178.482 174.990 -0.031 0.000 1.321 325 C CA 0.579 59.557 59.018 -0.066 0.000 1.752 325 C CB -0.869 26.787 27.740 -0.141 0.000 1.959 325 C HN 0.571 nan 8.230 nan 0.000 0.500 326 A N -0.293 122.512 122.820 -0.025 0.000 1.902 326 A HA -0.119 4.196 4.320 -0.008 0.000 0.217 326 A C 2.341 179.907 177.584 -0.029 0.000 1.181 326 A CA 1.944 53.969 52.037 -0.019 0.000 0.623 326 A CB -0.800 18.194 19.000 -0.011 0.000 0.818 326 A HN 0.365 nan 8.150 nan 0.000 0.443 327 V N -0.531 119.362 119.914 -0.035 0.000 2.591 327 V HA -0.019 4.097 4.120 -0.008 0.000 0.249 327 V C 2.752 178.797 176.094 -0.082 0.000 1.053 327 V CA 1.747 64.001 62.300 -0.076 0.000 1.068 327 V CB -0.458 31.322 31.823 -0.072 0.000 0.689 327 V HN 0.585 nan 8.190 nan 0.000 0.462 328 A N -0.306 122.483 122.820 -0.053 0.000 1.877 328 A HA -0.155 4.160 4.320 -0.008 0.000 0.216 328 A C 2.160 179.728 177.584 -0.027 0.000 1.186 328 A CA 1.987 53.989 52.037 -0.059 0.000 0.620 328 A CB -0.610 18.364 19.000 -0.042 0.000 0.822 328 A HN 0.521 nan 8.150 nan 0.000 0.443 329 L N -0.885 120.333 121.223 -0.007 0.000 2.042 329 L HA -0.238 4.097 4.340 -0.008 0.000 0.210 329 L C 2.733 179.606 176.870 0.006 0.000 1.076 329 L CA 1.951 56.798 54.840 0.012 0.000 0.749 329 L CB -0.325 41.741 42.059 0.011 0.000 0.893 329 L HN 0.490 nan 8.230 nan 0.000 0.432 330 E N 0.279 120.465 120.200 -0.025 0.000 2.072 330 E HA -0.233 4.112 4.350 -0.008 0.000 0.191 330 E C 1.834 178.414 176.600 -0.033 0.000 0.985 330 E CA 1.354 57.727 56.400 -0.045 0.000 0.801 330 E CB -0.270 29.376 29.700 -0.090 0.000 0.750 330 E HN 0.347 nan 8.360 nan 0.000 0.452 331 N N -0.018 118.677 118.700 -0.008 0.000 2.060 331 N HA -0.213 4.522 4.740 -0.008 0.000 0.195 331 N C 1.837 177.546 175.510 0.332 0.000 1.028 331 N CA 1.664 54.808 53.050 0.156 0.000 0.861 331 N CB -0.189 38.371 38.487 0.122 0.000 1.029 331 N HN 0.257 nan 8.380 nan 0.000 0.428 332 L N 0.397 121.734 121.223 0.190 0.000 2.217 332 L HA -0.031 4.304 4.340 -0.008 0.000 0.211 332 L C 2.646 179.638 176.870 0.204 0.000 1.107 332 L CA 0.740 55.702 54.840 0.203 0.000 0.783 332 L CB -0.392 41.720 42.059 0.089 0.000 0.919 332 L HN 0.233 nan 8.230 nan 0.000 0.442 333 A N 0.236 123.127 122.820 0.118 0.000 1.930 333 A HA -0.128 4.187 4.320 -0.008 0.000 0.217 333 A C 2.230 179.856 177.584 0.069 0.000 1.175 333 A CA 1.141 53.223 52.037 0.075 0.000 0.627 333 A CB -0.485 18.530 19.000 0.025 0.000 0.815 333 A HN 0.341 nan 8.150 nan 0.000 0.443 334 L N -2.088 119.164 121.223 0.049 0.000 2.056 334 L HA -0.155 4.180 4.340 -0.008 0.000 0.207 334 L C 2.439 179.352 176.870 0.072 0.000 1.078 334 L CA 1.233 56.056 54.840 -0.029 0.000 0.749 334 L CB -0.621 41.233 42.059 -0.342 0.000 0.901 334 L HN 0.381 nan 8.230 nan 0.000 0.433 335 F N 0.540 120.558 119.950 0.113 0.000 2.120 335 F HA -0.296 4.226 4.527 -0.008 0.000 0.300 335 F C 2.650 178.475 175.800 0.041 0.000 1.095 335 F CA 1.847 59.897 58.000 0.083 0.000 1.249 335 F CB -0.154 38.889 39.000 0.071 0.000 0.995 335 F HN 0.091 nan 8.300 nan 0.000 0.480 336 E N 0.024 120.350 120.200 0.209 0.000 2.033 336 E HA -0.153 4.192 4.350 -0.008 0.000 0.189 336 E C 2.321 178.959 176.600 0.063 0.000 0.979 336 E CA 1.501 57.971 56.400 0.118 0.000 0.802 336 E CB -0.258 29.500 29.700 0.098 0.000 0.763 336 E HN 0.220 nan 8.360 nan 0.000 0.449 337 S N -0.544 115.181 115.700 0.043 0.000 2.428 337 S HA -0.080 4.385 4.470 -0.008 0.000 0.230 337 S C 1.824 176.425 174.600 0.000 0.000 1.014 337 S CA 1.140 59.348 58.200 0.013 0.000 0.957 337 S CB -0.082 63.116 63.200 -0.002 0.000 0.784 337 S HN 0.151 nan 8.310 nan 0.000 0.499 338 E N 1.168 121.364 120.200 -0.007 0.000 2.340 338 E HA 0.252 4.597 4.350 -0.008 0.000 0.194 338 E C -0.007 176.580 176.600 -0.022 0.000 0.996 338 E CA 0.139 56.524 56.400 -0.024 0.000 0.869 338 E CB -0.191 29.479 29.700 -0.050 0.000 0.835 338 E HN 0.680 nan 8.360 nan 0.000 0.493 339 N N -0.306 118.391 118.700 -0.004 0.000 2.754 339 N HA -0.197 4.538 4.740 -0.008 0.000 0.248 339 N C 0.452 175.941 175.510 -0.036 0.000 1.093 339 N CA 0.535 53.585 53.050 0.001 0.000 0.699 339 N CB -0.855 37.632 38.487 0.001 0.000 1.016 339 N HN 0.149 nan 8.380 nan 0.000 0.552 340 I N -0.726 119.787 120.570 -0.095 0.000 2.113 340 I HA -0.339 3.826 4.170 -0.008 0.000 0.242 340 I C 2.230 178.264 176.117 -0.139 0.000 1.057 340 I CA 1.772 62.942 61.300 -0.216 0.000 1.314 340 I CB -1.032 36.593 38.000 -0.626 0.000 1.022 340 I HN 0.214 nan 8.210 nan 0.000 0.408 341 V N 0.599 120.513 119.914 -0.000 0.000 2.332 341 V HA -0.250 3.865 4.120 -0.008 0.000 0.248 341 V C 2.624 178.676 176.094 -0.069 0.000 1.055 341 V CA 1.778 64.074 62.300 -0.006 0.000 1.038 341 V CB -0.620 31.232 31.823 0.049 0.000 0.651 341 V HN 0.402 nan 8.190 nan 0.000 0.450 342 E N -0.244 119.929 120.200 -0.044 0.000 2.110 342 E HA -0.235 4.110 4.350 -0.008 0.000 0.193 342 E C 2.330 178.893 176.600 -0.061 0.000 0.988 342 E CA 1.334 57.708 56.400 -0.043 0.000 0.804 342 E CB -0.126 29.562 29.700 -0.020 0.000 0.745 342 E HN 0.689 nan 8.360 nan 0.000 0.458 343 Q N -0.098 119.654 119.800 -0.080 0.000 2.123 343 Q HA -0.080 4.255 4.340 -0.008 0.000 0.199 343 Q C 2.326 178.238 176.000 -0.147 0.000 0.966 343 Q CA 0.901 56.658 55.803 -0.077 0.000 0.845 343 Q CB 0.161 28.860 28.738 -0.065 0.000 0.907 343 Q HN 0.103 nan 8.270 nan 0.000 0.439 344 V N 0.897 120.628 119.914 -0.306 0.000 2.295 344 V HA -0.280 3.835 4.120 -0.008 0.000 0.246 344 V C 2.284 178.171 176.094 -0.344 0.000 1.049 344 V CA 1.850 63.762 62.300 -0.647 0.000 1.024 344 V CB -0.958 30.417 31.823 -0.746 0.000 0.648 344 V HN 0.390 nan 8.190 nan 0.000 0.447 345 A N -0.683 122.033 122.820 -0.174 0.000 1.908 345 A HA -0.242 4.073 4.320 -0.008 0.000 0.218 345 A C 2.256 179.832 177.584 -0.013 0.000 1.181 345 A CA 1.886 53.885 52.037 -0.063 0.000 0.627 345 A CB -0.462 18.513 19.000 -0.041 0.000 0.818 345 A HN 0.506 nan 8.150 nan 0.000 0.445 346 E N 0.076 120.270 120.200 -0.009 0.000 2.017 346 E HA -0.158 4.187 4.350 -0.008 0.000 0.193 346 E C 2.014 178.662 176.600 0.080 0.000 0.997 346 E CA 1.402 57.822 56.400 0.033 0.000 0.804 346 E CB -0.333 29.384 29.700 0.029 0.000 0.757 346 E HN 0.652 nan 8.360 nan 0.000 0.448 347 K N 0.345 120.812 120.400 0.111 0.000 2.211 347 K HA -0.033 4.282 4.320 -0.008 0.000 0.204 347 K C 2.098 178.869 176.600 0.286 0.000 1.047 347 K CA 1.024 57.446 56.287 0.225 0.000 0.935 347 K CB -0.025 32.693 32.500 0.363 0.000 0.728 347 K HN -0.075 nan 8.250 nan 0.000 0.452 348 S N 0.893 116.751 115.700 0.263 0.000 2.515 348 S HA -0.041 4.424 4.470 -0.008 0.000 0.231 348 S C 1.340 176.011 174.600 0.120 0.000 0.987 348 S CA 0.849 59.196 58.200 0.245 0.000 0.936 348 S CB 0.048 63.364 63.200 0.194 0.000 0.766 348 S HN 0.291 nan 8.310 nan 0.000 0.528 349 K N 1.609 122.060 120.400 0.085 0.000 1.991 349 K HA -0.054 4.261 4.320 -0.008 0.000 0.207 349 K C 2.194 178.817 176.600 0.037 0.000 1.045 349 K CA 1.212 57.510 56.287 0.018 0.000 0.937 349 K CB -0.204 32.337 32.500 0.068 0.000 0.720 349 K HN 0.036 nan 8.250 nan 0.000 0.438 350 K N 1.967 122.471 120.400 0.174 0.000 2.057 350 K HA -0.074 4.241 4.320 -0.008 0.000 0.207 350 K C 1.931 178.645 176.600 0.190 0.000 1.049 350 K CA 1.064 57.514 56.287 0.271 0.000 0.931 350 K CB -0.522 32.108 32.500 0.217 0.000 0.714 350 K HN 0.095 nan 8.250 nan 0.000 0.440 351 L N 0.748 122.055 121.223 0.141 0.000 2.081 351 L HA -0.271 4.064 4.340 -0.008 0.000 0.212 351 L C 2.582 179.492 176.870 0.066 0.000 1.080 351 L CA 2.130 57.035 54.840 0.108 0.000 0.754 351 L CB -0.616 41.519 42.059 0.126 0.000 0.893 351 L HN 0.586 nan 8.230 nan 0.000 0.433 352 H N -0.295 118.720 119.070 -0.090 0.000 2.319 352 H HA -0.260 4.291 4.556 -0.008 0.000 0.297 352 H C 2.158 177.368 175.328 -0.196 0.000 1.097 352 H CA 2.523 58.443 56.048 -0.213 0.000 1.285 352 H CB -0.184 29.335 29.762 -0.406 0.000 1.368 352 H HN 0.320 nan 8.280 nan 0.000 0.495 353 F N 0.790 120.724 119.950 -0.026 0.000 2.186 353 F HA -0.097 4.425 4.527 -0.008 0.000 0.299 353 F C 2.887 178.633 175.800 -0.089 0.000 1.090 353 F CA 0.490 58.439 58.000 -0.086 0.000 1.307 353 F CB -0.748 38.263 39.000 0.019 0.000 1.019 353 F HN 0.078 nan 8.300 nan 0.000 0.489 354 L N -0.351 120.938 121.223 0.110 0.000 2.042 354 L HA -0.246 4.089 4.340 -0.008 0.000 0.210 354 L C 2.317 179.154 176.870 -0.055 0.000 1.076 354 L CA 1.350 56.202 54.840 0.020 0.000 0.749 354 L CB -0.790 41.274 42.059 0.008 0.000 0.893 354 L HN 0.197 nan 8.230 nan 0.000 0.432 355 L N -1.314 119.857 121.223 -0.087 0.000 2.179 355 L HA -0.126 4.209 4.340 -0.008 0.000 0.208 355 L C 2.658 179.439 176.870 -0.149 0.000 1.096 355 L CA 0.509 55.270 54.840 -0.131 0.000 0.779 355 L CB -0.510 41.487 42.059 -0.104 0.000 0.922 355 L HN 0.288 nan 8.230 nan 0.000 0.443 356 Q N -0.019 119.687 119.800 -0.156 0.000 2.224 356 Q HA -0.222 4.113 4.340 -0.008 0.000 0.203 356 Q C 1.618 177.649 176.000 0.052 0.000 0.970 356 Q CA 1.524 57.301 55.803 -0.043 0.000 0.865 356 Q CB -0.267 28.398 28.738 -0.120 0.000 0.922 356 Q HN 0.520 nan 8.270 nan 0.000 0.445 357 D N 0.320 120.722 120.400 0.004 0.000 2.178 357 D HA -0.110 4.525 4.640 -0.008 0.000 0.202 357 D C 1.826 178.121 176.300 -0.009 0.000 0.974 357 D CA 0.528 54.535 54.000 0.011 0.000 0.841 357 D CB -0.033 40.764 40.800 -0.004 0.000 0.953 357 D HN 0.163 nan 8.370 nan 0.000 0.478 358 L N -0.507 120.676 121.223 -0.066 0.000 2.189 358 L HA -0.201 4.134 4.340 -0.008 0.000 0.214 358 L C 2.050 178.884 176.870 -0.061 0.000 1.097 358 L CA 1.251 56.036 54.840 -0.093 0.000 0.764 358 L CB -0.780 41.184 42.059 -0.158 0.000 0.900 358 L HN 0.276 nan 8.230 nan 0.000 0.436 359 H N -0.385 118.659 119.070 -0.044 0.000 2.492 359 H HA -0.175 4.376 4.556 -0.008 0.000 0.296 359 H C 2.253 177.566 175.328 -0.025 0.000 1.095 359 H CA 0.884 56.911 56.048 -0.034 0.000 1.281 359 H CB 0.087 29.829 29.762 -0.034 0.000 1.374 359 H HN 0.421 nan 8.280 nan 0.000 0.545 360 A N 0.736 123.610 122.820 0.089 0.000 2.070 360 A HA -0.063 4.252 4.320 -0.008 0.000 0.220 360 A C 0.961 178.560 177.584 0.024 0.000 1.159 360 A CA 0.491 52.550 52.037 0.037 0.000 0.656 360 A CB -0.344 18.660 19.000 0.007 0.000 0.800 360 A HN 0.236 nan 8.150 nan 0.000 0.453 361 L N 0.082 121.323 121.223 0.030 0.000 2.367 361 L HA 0.132 4.467 4.340 -0.008 0.000 0.275 361 L C -1.353 175.547 176.870 0.049 0.000 1.129 361 L CA -1.673 53.198 54.840 0.051 0.000 0.839 361 L CB 0.775 42.876 42.059 0.069 0.000 1.133 361 L HN 0.082 nan 8.230 nan 0.000 0.453 362 P HA -0.192 nan 4.420 nan 0.000 0.216 362 P C 0.852 178.036 177.300 -0.194 0.000 1.150 362 P CA 1.556 64.601 63.100 -0.091 0.000 0.843 362 P CB 0.093 31.724 31.700 -0.115 0.000 0.787 363 H N -2.077 117.044 119.070 0.084 0.000 2.520 363 H HA 0.248 4.799 4.556 -0.008 0.000 0.284 363 H C -0.037 175.342 175.328 0.084 0.000 1.037 363 H CA -0.162 55.945 56.048 0.097 0.000 1.168 363 H CB 0.434 30.312 29.762 0.194 0.000 1.497 363 H HN -0.030 nan 8.280 nan 0.000 0.547 364 V N 1.061 121.042 119.914 0.111 0.000 2.406 364 V HA 0.215 4.330 4.120 -0.008 0.000 0.272 364 V C 1.281 177.393 176.094 0.030 0.000 1.043 364 V CA 0.082 62.400 62.300 0.029 0.000 0.915 364 V CB 1.538 33.330 31.823 -0.052 0.000 0.988 364 V HN 0.464 nan 8.190 nan 0.000 0.466 365 G N 3.290 112.087 108.800 -0.005 0.000 2.641 365 G HA2 0.112 4.067 3.960 -0.008 0.000 0.207 365 G HA3 0.112 4.067 3.960 -0.008 0.000 0.207 365 G C -0.029 174.771 174.900 -0.167 0.000 1.137 365 G CA 0.260 45.377 45.100 0.028 0.000 0.824 365 G HN 0.609 nan 8.290 nan 0.000 0.547 366 D N -0.806 119.345 120.400 -0.414 0.000 2.756 366 D HA 0.501 5.136 4.640 -0.008 0.000 0.226 366 D C -1.289 174.800 176.300 -0.352 0.000 1.186 366 D CA -0.550 53.173 54.000 -0.462 0.000 0.845 366 D CB 2.015 42.223 40.800 -0.987 0.000 1.610 366 D HN -0.161 nan 8.370 nan 0.000 0.465 367 I N 2.656 123.070 120.570 -0.261 0.000 2.447 367 I HA 0.396 4.561 4.170 -0.008 0.000 0.287 367 I C -0.092 175.979 176.117 -0.076 0.000 1.023 367 I CA -0.488 60.683 61.300 -0.216 0.000 1.083 367 I CB 1.528 39.350 38.000 -0.297 0.000 1.245 367 I HN 0.283 nan 8.210 nan 0.000 0.434 368 R N 4.574 125.039 120.500 -0.058 0.000 2.637 368 R HA 0.654 4.989 4.340 -0.008 0.000 0.291 368 R C -0.701 175.598 176.300 -0.002 0.000 0.963 368 R CA -0.728 55.362 56.100 -0.016 0.000 0.901 368 R CB 2.797 33.084 30.300 -0.022 0.000 1.160 368 R HN 0.577 nan 8.270 nan 0.000 0.457 369 Q N 3.073 122.883 119.800 0.016 0.000 2.313 369 Q HA 0.285 4.620 4.340 -0.008 0.000 0.260 369 Q C -2.087 173.917 176.000 0.006 0.000 0.972 369 Q CA -0.728 55.092 55.803 0.028 0.000 0.886 369 Q CB 1.881 30.666 28.738 0.078 0.000 1.373 369 Q HN 0.408 nan 8.270 nan 0.000 0.416 370 L N 4.726 125.943 121.223 -0.011 0.000 2.415 370 L HA 0.703 5.038 4.340 -0.008 0.000 0.268 370 L C 0.318 177.202 176.870 0.022 0.000 0.984 370 L CA 1.243 56.061 54.840 -0.037 0.000 0.853 370 L CB 1.209 43.202 42.059 -0.109 0.000 1.215 370 L HN 0.893 nan 8.230 nan 0.000 0.419 371 G N 3.950 112.787 108.800 0.062 0.000 2.561 371 G HA2 -0.358 3.597 3.960 -0.008 0.000 0.289 371 G HA3 -0.358 3.597 3.960 -0.008 0.000 0.289 371 G C 0.326 175.400 174.900 0.290 0.000 1.169 371 G CA 0.540 45.711 45.100 0.119 0.000 0.980 371 G HN 0.413 nan 8.290 nan 0.000 0.550 372 F N 1.267 121.185 119.950 -0.054 0.000 2.645 372 F HA 0.564 5.086 4.527 -0.008 0.000 0.300 372 F C 1.372 177.070 175.800 -0.170 0.000 1.115 372 F CA 0.074 58.002 58.000 -0.121 0.000 1.355 372 F CB 0.135 39.058 39.000 -0.128 0.000 1.026 372 F HN 0.243 nan 8.300 nan 0.000 0.536 373 M N 1.063 120.685 119.600 0.036 0.000 2.055 373 M HA 0.386 4.861 4.480 -0.008 0.000 0.346 373 M C -1.328 174.927 176.300 -0.075 0.000 1.074 373 M CA 0.125 55.375 55.300 -0.083 0.000 1.009 373 M CB -0.075 32.473 32.600 -0.088 0.000 1.423 373 M HN 0.053 nan 8.290 nan 0.000 0.410 374 C N 2.041 121.292 119.300 -0.082 0.000 2.802 374 C HA 1.021 5.476 4.460 -0.008 0.000 0.307 374 C C 0.239 175.223 174.990 -0.010 0.000 1.222 374 C CA -1.027 57.987 59.018 -0.007 0.000 1.580 374 C CB 1.237 29.041 27.740 0.107 0.000 2.119 374 C HN 0.939 nan 8.230 nan 0.000 0.479 375 G N -0.028 108.761 108.800 -0.019 0.000 2.701 375 G HA2 0.721 4.676 3.960 -0.008 0.000 0.300 375 G HA3 0.721 4.676 3.960 -0.008 0.000 0.300 375 G C -1.153 173.718 174.900 -0.048 0.000 1.410 375 G CA -0.347 44.739 45.100 -0.022 0.000 1.014 375 G HN 1.305 nan 8.290 nan 0.000 0.509 376 A N 1.539 124.329 122.820 -0.050 0.000 2.280 376 A HA 0.651 4.966 4.320 -0.008 0.000 0.320 376 A C 0.133 177.678 177.584 -0.065 0.000 1.366 376 A CA -0.538 51.443 52.037 -0.093 0.000 0.938 376 A CB 0.491 19.432 19.000 -0.098 0.000 1.157 376 A HN 0.701 nan 8.150 nan 0.000 0.536 377 E N 3.684 123.826 120.200 -0.095 0.000 2.180 377 E HA 0.389 4.735 4.350 -0.008 0.000 0.283 377 E C -0.833 175.767 176.600 0.000 0.000 1.061 377 E CA -0.295 56.082 56.400 -0.038 0.000 0.861 377 E CB 0.357 30.020 29.700 -0.061 0.000 1.056 377 E HN 0.660 nan 8.360 nan 0.000 0.407 378 L N 4.328 125.598 121.223 0.078 0.000 2.375 378 L HA 0.550 4.885 4.340 -0.008 0.000 0.271 378 L C -0.315 176.693 176.870 0.229 0.000 1.107 378 L CA -0.867 54.067 54.840 0.157 0.000 0.806 378 L CB 1.397 43.559 42.059 0.172 0.000 1.146 378 L HN 0.398 nan 8.230 nan 0.000 0.447 379 V N 2.810 122.875 119.914 0.252 0.000 2.851 379 V HA 0.251 4.366 4.120 -0.008 0.000 0.307 379 V C 0.428 176.505 176.094 -0.027 0.000 1.129 379 V CA -0.644 61.736 62.300 0.133 0.000 0.932 379 V CB 2.318 34.228 31.823 0.145 0.000 1.024 379 V HN 0.912 nan 8.190 nan 0.000 0.426 380 R N 2.847 123.071 120.500 -0.461 0.000 2.276 380 R HA 0.287 4.622 4.340 -0.008 0.000 0.203 380 R C 0.505 176.701 176.300 -0.173 0.000 1.017 380 R CA 0.877 56.592 56.100 -0.642 0.000 1.010 380 R CB 0.241 29.870 30.300 -1.119 0.000 0.900 380 R HN 0.418 nan 8.270 nan 0.000 0.469 381 S N 0.316 115.943 115.700 -0.121 0.000 2.706 381 S HA 0.213 4.678 4.470 -0.008 0.000 0.270 381 S C 0.189 174.768 174.600 -0.036 0.000 1.163 381 S CA -1.046 57.098 58.200 -0.093 0.000 1.042 381 S CB 1.095 64.249 63.200 -0.076 0.000 1.079 381 S HN 0.379 nan 8.310 nan 0.000 0.474 382 K N 4.316 124.698 120.400 -0.031 0.000 1.984 382 K HA -0.146 4.169 4.320 -0.008 0.000 0.209 382 K C 1.565 178.181 176.600 0.027 0.000 1.046 382 K CA 1.580 57.890 56.287 0.038 0.000 0.934 382 K CB -0.798 31.728 32.500 0.043 0.000 0.717 382 K HN 0.786 nan 8.250 nan 0.000 0.438 383 E N 1.101 121.296 120.200 -0.008 0.000 2.240 383 E HA -0.311 4.034 4.350 -0.008 0.000 0.236 383 E C 1.964 178.544 176.600 -0.033 0.000 1.085 383 E CA 2.504 58.891 56.400 -0.022 0.000 0.979 383 E CB -1.337 28.343 29.700 -0.033 0.000 0.845 383 E HN 0.446 nan 8.360 nan 0.000 0.483 384 T N 0.690 115.220 114.554 -0.039 0.000 2.896 384 T HA -0.045 4.300 4.350 -0.008 0.000 0.263 384 T C 0.795 175.454 174.700 -0.068 0.000 1.050 384 T CA 1.221 63.290 62.100 -0.052 0.000 1.140 384 T CB -0.137 68.701 68.868 -0.049 0.000 0.877 384 T HN 0.335 nan 8.240 nan 0.000 0.457 385 K N 1.118 121.495 120.400 -0.038 0.000 3.349 385 K HA -0.217 4.098 4.320 -0.008 0.000 0.310 385 K C 0.135 176.719 176.600 -0.027 0.000 1.267 385 K CA 0.935 57.208 56.287 -0.025 0.000 0.920 385 K CB -2.055 30.318 32.500 -0.211 0.000 1.240 385 K HN 0.764 nan 8.250 nan 0.000 0.453 386 E N 2.879 123.056 120.200 -0.039 0.000 2.376 386 E HA 0.134 4.479 4.350 -0.008 0.000 0.266 386 E C -2.144 174.439 176.600 -0.030 0.000 1.009 386 E CA -1.503 54.875 56.400 -0.036 0.000 0.902 386 E CB 0.663 30.336 29.700 -0.044 0.000 0.972 386 E HN 0.004 nan 8.360 nan 0.000 0.439 387 P HA 0.076 nan 4.420 nan 0.000 0.279 387 P C -0.906 176.417 177.300 0.038 0.000 1.252 387 P CA -0.353 62.778 63.100 0.051 0.000 0.811 387 P CB 0.367 32.132 31.700 0.107 0.000 1.035 388 Y N 1.028 121.364 120.300 0.059 0.000 2.683 388 Y HA 0.048 4.593 4.550 -0.008 0.000 0.340 388 Y C -1.162 174.756 175.900 0.030 0.000 1.245 388 Y CA -0.943 57.179 58.100 0.036 0.000 1.485 388 Y CB -1.043 37.428 38.460 0.018 0.000 1.328 388 Y HN 0.325 nan 8.280 nan 0.000 0.603 389 P HA -0.051 nan 4.420 nan 0.000 0.267 389 P C -0.167 177.195 177.300 0.103 0.000 1.200 389 P CA 0.422 63.591 63.100 0.116 0.000 0.772 389 P CB 0.822 32.575 31.700 0.087 0.000 0.855 390 A N 3.321 126.185 122.820 0.072 0.000 1.972 390 A HA -0.190 4.125 4.320 -0.008 0.000 0.219 390 A C 1.685 179.290 177.584 0.036 0.000 1.169 390 A CA 1.813 53.884 52.037 0.056 0.000 0.635 390 A CB -1.077 17.949 19.000 0.044 0.000 0.810 390 A HN 0.678 nan 8.150 nan 0.000 0.446 391 D N 0.448 120.866 120.400 0.031 0.000 2.371 391 D HA -0.178 4.458 4.640 -0.008 0.000 0.221 391 D C 1.462 177.767 176.300 0.007 0.000 0.986 391 D CA 0.928 54.938 54.000 0.016 0.000 0.899 391 D CB -0.407 40.403 40.800 0.016 0.000 0.902 391 D HN 0.686 nan 8.370 nan 0.000 0.530 392 R N 0.195 120.698 120.500 0.005 0.000 2.317 392 R HA 0.167 4.502 4.340 -0.008 0.000 0.208 392 R C 0.204 176.468 176.300 -0.061 0.000 0.914 392 R CA -0.488 55.590 56.100 -0.036 0.000 1.060 392 R CB -0.154 30.108 30.300 -0.063 0.000 1.015 392 R HN -0.166 nan 8.270 nan 0.000 0.498 393 R N 0.740 121.229 120.500 -0.018 0.000 3.525 393 R HA -0.138 4.197 4.340 -0.008 0.000 0.276 393 R C 0.773 177.078 176.300 0.008 0.000 1.116 393 R CA 0.634 56.751 56.100 0.029 0.000 0.745 393 R CB -1.707 28.635 30.300 0.070 0.000 1.185 393 R HN 0.319 nan 8.270 nan 0.000 0.454 394 I N -0.834 119.681 120.570 -0.093 0.000 2.179 394 I HA -0.163 4.002 4.170 -0.008 0.000 0.242 394 I C 2.663 178.737 176.117 -0.072 0.000 1.088 394 I CA 2.183 63.369 61.300 -0.189 0.000 1.357 394 I CB -1.372 36.373 38.000 -0.426 0.000 1.051 394 I HN 0.409 nan 8.210 nan 0.000 0.409 395 G N -0.265 108.538 108.800 0.005 0.000 2.446 395 G HA2 -0.341 3.614 3.960 -0.008 0.000 0.217 395 G HA3 -0.341 3.614 3.960 -0.008 0.000 0.217 395 G C 1.780 176.720 174.900 0.067 0.000 1.168 395 G CA 0.816 45.942 45.100 0.043 0.000 0.771 395 G HN 0.338 nan 8.290 nan 0.000 0.551 396 Y N 1.515 121.805 120.300 -0.016 0.000 2.128 396 Y HA -0.106 4.439 4.550 -0.008 0.000 0.284 396 Y C 2.863 178.745 175.900 -0.031 0.000 1.154 396 Y CA 2.119 60.213 58.100 -0.010 0.000 1.149 396 Y CB -0.236 38.223 38.460 -0.001 0.000 0.976 396 Y HN 0.156 nan 8.280 nan 0.000 0.505 397 K N -0.787 119.574 120.400 -0.064 0.000 2.063 397 K HA -0.159 4.156 4.320 -0.008 0.000 0.208 397 K C 1.980 178.476 176.600 -0.173 0.000 1.048 397 K CA 1.722 57.920 56.287 -0.149 0.000 0.928 397 K CB -0.428 32.019 32.500 -0.089 0.000 0.713 397 K HN 0.191 nan 8.250 nan 0.000 0.442 398 V N 1.506 121.343 119.914 -0.129 0.000 2.343 398 V HA -0.287 3.828 4.120 -0.008 0.000 0.247 398 V C 2.459 178.476 176.094 -0.129 0.000 1.051 398 V CA 2.157 64.391 62.300 -0.110 0.000 1.036 398 V CB -0.678 31.100 31.823 -0.075 0.000 0.654 398 V HN 0.466 nan 8.190 nan 0.000 0.451 399 S N 0.262 115.869 115.700 -0.156 0.000 2.359 399 S HA -0.213 4.252 4.470 -0.008 0.000 0.224 399 S C 1.990 176.461 174.600 -0.215 0.000 1.035 399 S CA 1.474 59.568 58.200 -0.176 0.000 1.018 399 S CB -0.648 62.456 63.200 -0.161 0.000 0.876 399 S HN 0.307 nan 8.310 nan 0.000 0.448 400 L N 2.022 123.058 121.223 -0.311 0.000 2.017 400 L HA 0.058 4.393 4.340 -0.008 0.000 0.208 400 L C 2.711 179.495 176.870 -0.143 0.000 1.073 400 L CA 1.943 56.628 54.840 -0.258 0.000 0.745 400 L CB -1.415 40.442 42.059 -0.336 0.000 0.894 400 L HN 0.389 nan 8.230 nan 0.000 0.432 401 K N -0.663 119.658 120.400 -0.131 0.000 2.044 401 K HA -0.188 4.127 4.320 -0.008 0.000 0.210 401 K C 2.108 178.675 176.600 -0.055 0.000 1.049 401 K CA 1.678 57.916 56.287 -0.082 0.000 0.927 401 K CB -0.181 32.270 32.500 -0.082 0.000 0.713 401 K HN 0.190 nan 8.250 nan 0.000 0.443 402 M N -0.416 119.144 119.600 -0.066 0.000 2.159 402 M HA -0.158 4.317 4.480 -0.008 0.000 0.263 402 M C 2.383 178.691 176.300 0.013 0.000 1.063 402 M CA 1.668 56.945 55.300 -0.039 0.000 1.110 402 M CB -0.240 32.322 32.600 -0.063 0.000 1.374 402 M HN 0.132 nan 8.290 nan 0.000 0.411 403 R N 1.016 121.512 120.500 -0.006 0.000 2.073 403 R HA -0.204 4.131 4.340 -0.008 0.000 0.234 403 R C 2.114 178.523 176.300 0.181 0.000 1.134 403 R CA 2.130 58.277 56.100 0.078 0.000 0.952 403 R CB -0.202 30.077 30.300 -0.035 0.000 0.850 403 R HN 0.591 nan 8.270 nan 0.000 0.433 404 E N -0.187 120.056 120.200 0.072 0.000 2.150 404 E HA -0.175 4.170 4.350 -0.008 0.000 0.193 404 E C 1.439 178.059 176.600 0.032 0.000 0.985 404 E CA 0.770 57.203 56.400 0.055 0.000 0.814 404 E CB -0.149 29.557 29.700 0.010 0.000 0.752 404 E HN 0.213 nan 8.360 nan 0.000 0.466 405 L N 0.762 122.003 121.223 0.029 0.000 2.622 405 L HA 0.142 4.477 4.340 -0.008 0.000 0.233 405 L C 1.350 178.253 176.870 0.055 0.000 1.156 405 L CA 1.587 56.442 54.840 0.024 0.000 0.866 405 L CB -0.525 41.538 42.059 0.007 0.000 0.980 405 L HN 0.502 nan 8.230 nan 0.000 0.448 406 G N -0.118 108.739 108.800 0.095 0.000 2.207 406 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.216 406 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.216 406 G C 0.075 175.147 174.900 0.287 0.000 1.053 406 G CA 0.350 45.507 45.100 0.094 0.000 0.764 406 G HN 0.278 nan 8.290 nan 0.000 0.495 407 M N 0.200 119.975 119.600 0.291 0.000 2.322 407 M HA 0.616 5.091 4.480 -0.008 0.000 0.285 407 M C -1.196 175.156 176.300 0.086 0.000 1.119 407 M CA -0.828 54.618 55.300 0.243 0.000 0.953 407 M CB 1.438 34.113 32.600 0.125 0.000 1.701 407 M HN 0.060 nan 8.290 nan 0.000 0.479 408 L N 3.506 124.729 121.223 -0.001 0.000 2.289 408 L HA 0.746 5.081 4.340 -0.008 0.000 0.285 408 L C -0.102 176.382 176.870 -0.642 0.000 1.049 408 L CA -0.240 54.390 54.840 -0.350 0.000 0.804 408 L CB 1.811 43.630 42.059 -0.400 0.000 1.195 408 L HN 0.817 nan 8.230 nan 0.000 0.428 409 T N 2.793 116.915 114.554 -0.719 0.000 2.718 409 T HA 0.495 4.840 4.350 -0.008 0.000 0.306 409 T C -1.353 173.179 174.700 -0.280 0.000 1.485 409 T CA -0.662 61.071 62.100 -0.611 0.000 0.997 409 T CB 1.740 70.562 68.868 -0.076 0.000 1.504 409 T HN 0.569 nan 8.240 nan 0.000 0.497 410 R N 1.639 122.208 120.500 0.115 0.000 2.621 410 R HA 0.581 4.916 4.340 -0.008 0.000 0.292 410 R C -2.596 173.827 176.300 0.204 0.000 0.969 410 R CA -1.919 54.300 56.100 0.197 0.000 0.887 410 R CB 2.193 32.688 30.300 0.324 0.000 1.180 410 R HN 0.417 nan 8.270 nan 0.000 0.450 411 P HA 0.227 nan 4.420 nan 0.000 0.282 411 P C -0.951 176.439 177.300 0.150 0.000 1.259 411 P CA -0.529 62.652 63.100 0.135 0.000 0.826 411 P CB 1.010 32.775 31.700 0.110 0.000 1.064 412 L N 1.747 123.042 121.223 0.120 0.000 2.335 412 L HA 0.365 4.700 4.340 -0.008 0.000 0.268 412 L C 1.475 178.383 176.870 0.064 0.000 1.037 412 L CA 0.407 55.304 54.840 0.095 0.000 0.895 412 L CB -0.480 41.625 42.059 0.077 0.000 1.266 412 L HN 0.887 nan 8.230 nan 0.000 0.439 413 G N 3.736 112.578 108.800 0.070 0.000 2.565 413 G HA2 -0.322 3.633 3.960 -0.008 0.000 0.295 413 G HA3 -0.322 3.633 3.960 -0.008 0.000 0.295 413 G C 0.460 175.410 174.900 0.083 0.000 1.165 413 G CA 0.381 45.521 45.100 0.067 0.000 0.977 413 G HN 0.465 nan 8.290 nan 0.000 0.546 414 D N 0.782 121.235 120.400 0.089 0.000 2.427 414 D HA 0.399 5.034 4.640 -0.008 0.000 0.224 414 D C 0.392 176.743 176.300 0.084 0.000 1.157 414 D CA 0.175 54.233 54.000 0.096 0.000 0.828 414 D CB 0.660 41.543 40.800 0.138 0.000 0.974 414 D HN 0.294 nan 8.370 nan 0.000 0.498 415 V N 2.210 122.166 119.914 0.070 0.000 2.407 415 V HA 0.183 4.298 4.120 -0.008 0.000 0.278 415 V C 0.262 176.385 176.094 0.049 0.000 1.037 415 V CA -0.698 61.631 62.300 0.048 0.000 0.900 415 V CB 1.934 33.777 31.823 0.033 0.000 0.983 415 V HN -0.012 nan 8.190 nan 0.000 0.459 416 I N 4.685 125.274 120.570 0.031 0.000 2.337 416 I HA 0.399 4.564 4.170 -0.008 0.000 0.291 416 I C 0.788 176.940 176.117 0.058 0.000 1.046 416 I CA -0.142 61.181 61.300 0.039 0.000 1.324 416 I CB 0.915 38.917 38.000 0.003 0.000 1.409 416 I HN 0.678 nan 8.210 nan 0.000 0.494 417 A N 7.046 129.930 122.820 0.107 0.000 2.371 417 A HA 0.508 4.823 4.320 -0.008 0.000 0.257 417 A C -0.799 176.911 177.584 0.210 0.000 1.089 417 A CA -0.110 52.000 52.037 0.121 0.000 0.794 417 A CB 0.278 19.384 19.000 0.177 0.000 1.029 417 A HN 0.513 nan 8.150 nan 0.000 0.488 418 F N 2.730 122.658 119.950 -0.037 0.000 2.771 418 F HA 0.555 5.077 4.527 -0.008 0.000 0.365 418 F C -1.500 174.268 175.800 -0.053 0.000 1.169 418 F CA -1.123 56.858 58.000 -0.032 0.000 1.093 418 F CB 1.226 40.182 39.000 -0.073 0.000 1.363 418 F HN 0.254 nan 8.300 nan 0.000 0.496 419 L N 8.497 129.552 121.223 -0.280 0.000 2.457 419 L HA 0.447 4.782 4.340 -0.008 0.000 0.252 419 L C -2.375 174.330 176.870 -0.276 0.000 1.132 419 L CA -1.502 53.154 54.840 -0.306 0.000 0.938 419 L CB 1.151 43.090 42.059 -0.200 0.000 1.246 419 L HN 0.283 nan 8.230 nan 0.000 0.476 420 P HA 0.314 nan 4.420 nan 0.000 0.276 420 P C -2.673 174.571 177.300 -0.095 0.000 1.244 420 P CA -1.831 61.037 63.100 -0.387 0.000 0.801 420 P CB 0.262 31.527 31.700 -0.724 0.000 1.006 421 P HA 0.007 nan 4.420 nan 0.000 0.267 421 P C 1.040 178.454 177.300 0.191 0.000 1.201 421 P CA 0.069 63.224 63.100 0.091 0.000 0.775 421 P CB 0.155 31.901 31.700 0.077 0.000 0.854 422 L N 2.618 123.917 121.223 0.128 0.000 2.141 422 L HA -0.116 4.219 4.340 -0.008 0.000 0.209 422 L C 2.285 179.205 176.870 0.084 0.000 1.094 422 L CA 1.854 56.750 54.840 0.094 0.000 0.763 422 L CB -2.003 39.962 42.059 -0.156 0.000 0.908 422 L HN 0.410 nan 8.230 nan 0.000 0.437 423 A N -1.515 121.324 122.820 0.032 0.000 2.216 423 A HA -0.023 4.292 4.320 -0.008 0.000 0.214 423 A C 1.422 179.085 177.584 0.133 0.000 1.160 423 A CA 0.258 52.333 52.037 0.063 0.000 0.725 423 A CB -0.662 18.377 19.000 0.064 0.000 0.784 423 A HN 0.330 nan 8.150 nan 0.000 0.472 424 S N 0.787 116.605 115.700 0.197 0.000 2.563 424 S HA 0.183 4.649 4.470 -0.008 0.000 0.294 424 S C 0.545 175.256 174.600 0.185 0.000 1.279 424 S CA 0.136 58.440 58.200 0.173 0.000 1.069 424 S CB 0.425 63.675 63.200 0.082 0.000 0.828 424 S HN 0.473 nan 8.310 nan 0.000 0.497 425 T N 2.430 117.068 114.554 0.141 0.000 2.899 425 T HA 0.401 4.746 4.350 -0.008 0.000 0.284 425 T C 1.525 176.295 174.700 0.116 0.000 1.004 425 T CA -0.054 62.120 62.100 0.124 0.000 1.043 425 T CB 0.930 69.862 68.868 0.106 0.000 1.013 425 T HN 0.681 nan 8.240 nan 0.000 0.518 426 A N 2.204 125.090 122.820 0.110 0.000 1.940 426 A HA -0.116 4.199 4.320 -0.008 0.000 0.219 426 A C 2.121 179.749 177.584 0.073 0.000 1.176 426 A CA 1.644 53.740 52.037 0.098 0.000 0.631 426 A CB -0.381 18.676 19.000 0.094 0.000 0.814 426 A HN 0.899 nan 8.150 nan 0.000 0.446 427 E N 0.318 120.560 120.200 0.071 0.000 2.107 427 E HA -0.180 4.165 4.350 -0.008 0.000 0.191 427 E C 1.600 178.237 176.600 0.062 0.000 0.982 427 E CA 1.189 57.625 56.400 0.059 0.000 0.809 427 E CB -0.592 29.146 29.700 0.063 0.000 0.756 427 E HN 0.786 nan 8.360 nan 0.000 0.459 428 E N 1.256 121.514 120.200 0.096 0.000 2.077 428 E HA -0.099 4.246 4.350 -0.008 0.000 0.193 428 E C 2.389 179.008 176.600 0.032 0.000 0.989 428 E CA 0.846 57.323 56.400 0.128 0.000 0.800 428 E CB -0.173 29.647 29.700 0.200 0.000 0.746 428 E HN 0.197 nan 8.360 nan 0.000 0.452 429 L N 0.920 122.167 121.223 0.041 0.000 2.012 429 L HA -0.210 4.125 4.340 -0.008 0.000 0.210 429 L C 2.796 179.652 176.870 -0.023 0.000 1.073 429 L CA 1.517 56.379 54.840 0.038 0.000 0.748 429 L CB -0.615 41.453 42.059 0.014 0.000 0.891 429 L HN 0.220 nan 8.230 nan 0.000 0.431 430 S N -0.603 115.079 115.700 -0.029 0.000 2.406 430 S HA -0.169 4.296 4.470 -0.008 0.000 0.228 430 S C 1.697 176.225 174.600 -0.120 0.000 1.020 430 S CA 0.970 59.132 58.200 -0.063 0.000 0.965 430 S CB -0.288 62.899 63.200 -0.022 0.000 0.798 430 S HN 0.454 nan 8.310 nan 0.000 0.488 431 E N 0.729 120.852 120.200 -0.128 0.000 2.153 431 E HA -0.048 4.297 4.350 -0.008 0.000 0.194 431 E C 2.052 178.414 176.600 -0.397 0.000 0.988 431 E CA 1.454 57.730 56.400 -0.207 0.000 0.811 431 E CB -0.255 29.357 29.700 -0.147 0.000 0.746 431 E HN 0.618 nan 8.360 nan 0.000 0.466 432 M N -0.154 119.189 119.600 -0.429 0.000 2.287 432 M HA -0.070 4.405 4.480 -0.008 0.000 0.266 432 M C 2.242 178.264 176.300 -0.464 0.000 1.079 432 M CA 0.637 55.661 55.300 -0.460 0.000 1.146 432 M CB 0.304 32.766 32.600 -0.230 0.000 1.374 432 M HN -0.004 nan 8.290 nan 0.000 0.435 433 V N 0.534 120.174 119.914 -0.457 0.000 2.407 433 V HA -0.222 3.893 4.120 -0.008 0.000 0.248 433 V C 2.607 178.523 176.094 -0.297 0.000 1.055 433 V CA 1.942 63.960 62.300 -0.469 0.000 1.049 433 V CB -1.218 30.397 31.823 -0.346 0.000 0.662 433 V HN 0.484 nan 8.190 nan 0.000 0.455 434 A N 0.019 122.703 122.820 -0.228 0.000 1.898 434 A HA -0.138 4.177 4.320 -0.008 0.000 0.216 434 A C 2.180 179.679 177.584 -0.143 0.000 1.181 434 A CA 1.758 53.701 52.037 -0.157 0.000 0.620 434 A CB -0.478 18.449 19.000 -0.122 0.000 0.819 434 A HN 0.494 nan 8.150 nan 0.000 0.442 435 I N -1.004 119.464 120.570 -0.170 0.000 2.252 435 I HA -0.272 3.893 4.170 -0.008 0.000 0.245 435 I C 2.707 178.749 176.117 -0.125 0.000 1.102 435 I CA 1.759 62.984 61.300 -0.126 0.000 1.385 435 I CB -0.234 37.690 38.000 -0.127 0.000 1.064 435 I HN 0.454 nan 8.210 nan 0.000 0.414 436 M N 0.755 120.242 119.600 -0.188 0.000 2.108 436 M HA -0.279 4.196 4.480 -0.008 0.000 0.261 436 M C 2.372 178.593 176.300 -0.131 0.000 1.066 436 M CA 1.883 57.074 55.300 -0.181 0.000 1.107 436 M CB -0.128 32.293 32.600 -0.298 0.000 1.356 436 M HN 0.041 nan 8.290 nan 0.000 0.406 437 K N -0.222 120.096 120.400 -0.136 0.000 2.026 437 K HA -0.257 4.058 4.320 -0.008 0.000 0.208 437 K C 2.096 178.680 176.600 -0.025 0.000 1.048 437 K CA 1.955 58.191 56.287 -0.084 0.000 0.929 437 K CB -0.296 32.147 32.500 -0.096 0.000 0.713 437 K HN 0.517 nan 8.250 nan 0.000 0.439 438 Q N -0.047 119.735 119.800 -0.031 0.000 2.096 438 Q HA -0.196 4.139 4.340 -0.008 0.000 0.204 438 Q C 1.833 177.855 176.000 0.036 0.000 0.982 438 Q CA 1.691 57.504 55.803 0.017 0.000 0.850 438 Q CB -0.160 28.574 28.738 -0.007 0.000 0.901 438 Q HN 0.428 nan 8.270 nan 0.000 0.422 439 A N 0.794 123.607 122.820 -0.012 0.000 1.873 439 A HA -0.152 4.163 4.320 -0.008 0.000 0.215 439 A C 2.001 179.570 177.584 -0.025 0.000 1.186 439 A CA 1.349 53.369 52.037 -0.029 0.000 0.616 439 A CB -0.705 18.263 19.000 -0.053 0.000 0.823 439 A HN 0.473 nan 8.150 nan 0.000 0.442 440 I N -1.015 119.546 120.570 -0.014 0.000 2.151 440 I HA -0.333 3.832 4.170 -0.008 0.000 0.243 440 I C 2.563 178.703 176.117 0.039 0.000 1.080 440 I CA 2.080 63.382 61.300 0.003 0.000 1.339 440 I CB -0.587 37.419 38.000 0.011 0.000 1.039 440 I HN 0.612 nan 8.210 nan 0.000 0.409 441 H N 1.220 120.283 119.070 -0.012 0.000 2.270 441 H HA -0.166 4.385 4.556 -0.008 0.000 0.299 441 H C 2.121 177.448 175.328 -0.002 0.000 1.077 441 H CA 2.092 58.145 56.048 0.009 0.000 1.294 441 H CB -0.121 29.642 29.762 0.002 0.000 1.371 441 H HN 0.273 nan 8.280 nan 0.000 0.491 442 E N -0.424 119.682 120.200 -0.158 0.000 2.097 442 E HA -0.177 4.168 4.350 -0.008 0.000 0.196 442 E C 2.432 178.915 176.600 -0.196 0.000 1.000 442 E CA 1.568 57.843 56.400 -0.209 0.000 0.804 442 E CB -0.080 29.582 29.700 -0.063 0.000 0.740 442 E HN 0.304 nan 8.360 nan 0.000 0.454 443 V N 0.317 120.144 119.914 -0.144 0.000 2.323 443 V HA -0.200 3.916 4.120 -0.008 0.000 0.244 443 V C 2.357 178.342 176.094 -0.180 0.000 1.041 443 V CA 2.030 64.241 62.300 -0.147 0.000 1.025 443 V CB -0.344 31.399 31.823 -0.134 0.000 0.656 443 V HN 0.306 nan 8.190 nan 0.000 0.451 444 T N -0.227 114.227 114.554 -0.167 0.000 3.014 444 T HA -0.085 4.261 4.350 -0.008 0.000 0.263 444 T C 1.973 176.591 174.700 -0.136 0.000 1.078 444 T CA 1.310 63.304 62.100 -0.177 0.000 1.135 444 T CB -0.218 68.619 68.868 -0.052 0.000 0.895 444 T HN 0.703 nan 8.240 nan 0.000 0.480 445 S N 0.835 116.439 115.700 -0.159 0.000 2.500 445 S HA 0.071 4.536 4.470 -0.008 0.000 0.239 445 S C 1.463 176.018 174.600 -0.076 0.000 0.989 445 S CA 0.658 58.787 58.200 -0.117 0.000 0.951 445 S CB -0.496 62.481 63.200 -0.371 0.000 0.759 445 S HN 0.539 nan 8.310 nan 0.000 0.523 446 L N 0.566 121.724 121.223 -0.108 0.000 2.857 446 L HA 0.329 4.664 4.340 -0.008 0.000 0.249 446 L C 0.050 176.880 176.870 -0.066 0.000 1.172 446 L CA -0.213 54.584 54.840 -0.072 0.000 0.980 446 L CB -0.587 41.422 42.059 -0.082 0.000 1.299 446 L HN 0.223 nan 8.230 nan 0.000 0.535 447 E N 0.707 120.851 120.200 -0.093 0.000 2.170 447 E HA -0.233 4.112 4.350 -0.008 0.000 0.214 447 E C -0.243 176.246 176.600 -0.185 0.000 1.344 447 E CA 0.336 56.662 56.400 -0.123 0.000 0.714 447 E CB -1.347 28.416 29.700 0.106 0.000 1.112 447 E HN 0.481 nan 8.360 nan 0.000 0.350 448 D N 0.000 120.278 120.400 -0.203 0.000 6.856 448 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 448 D CA 0.000 53.911 54.000 -0.148 0.000 0.868 448 D CB 0.000 40.719 40.800 -0.134 0.000 0.688 448 D HN 0.000 nan 8.370 nan 0.000 0.683