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 3drd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTHDLIEKSK KHLWLPFTQM KDYDENPLII ESGTGIKVKD INGKEYYDGF DATA SEQUENCE SSVWLNVHGH RKKELDDAIK KQLGKIAHST LLGMTNVPAT QLAETLIDIS DATA SEQUENCE PKKLTRVFYS DSGAEAMEIA LKMAFQYWKN IGKPEKQKFI AMKXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXSYKAPIPY VYRSESGDPD ECRDQCLREL 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 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.650 32.600 0.084 0.000 1.302 2 T N -0.511 114.086 114.554 0.073 0.000 3.009 2 T HA 0.022 4.400 4.350 0.046 0.000 0.258 2 T C 1.249 175.995 174.700 0.076 0.000 1.063 2 T CA 1.717 63.855 62.100 0.063 0.000 1.139 2 T CB -0.357 68.545 68.868 0.057 0.000 0.890 2 T HN 0.780 nan 8.240 nan 0.000 0.471 3 H N 1.875 120.952 119.070 0.011 0.000 2.462 3 H HA -0.047 4.537 4.556 0.046 0.000 0.292 3 H C 1.804 177.139 175.328 0.012 0.000 1.049 3 H CA 1.915 57.968 56.048 0.008 0.000 1.334 3 H CB -0.021 29.743 29.762 0.002 0.000 1.404 3 H HN 0.460 nan 8.280 nan 0.000 0.544 4 D N -0.176 120.217 120.400 -0.012 0.000 2.271 4 D HA -0.115 4.552 4.640 0.046 0.000 0.206 4 D C 2.022 178.294 176.300 -0.047 0.000 0.967 4 D CA 0.137 54.097 54.000 -0.066 0.000 0.867 4 D CB -0.285 40.542 40.800 0.045 0.000 0.960 4 D HN 0.269 nan 8.370 nan 0.000 0.509 5 L N 0.826 122.044 121.223 -0.008 0.000 2.012 5 L HA -0.093 4.275 4.340 0.046 0.000 0.210 5 L C 2.296 179.166 176.870 0.000 0.000 1.073 5 L CA 1.457 56.303 54.840 0.010 0.000 0.748 5 L CB -0.688 41.386 42.059 0.026 0.000 0.891 5 L HN 0.210 nan 8.230 nan 0.000 0.431 6 I N -0.840 119.709 120.570 -0.035 0.000 2.315 6 I HA -0.255 3.943 4.170 0.046 0.000 0.248 6 I C 2.370 178.444 176.117 -0.072 0.000 1.117 6 I CA 0.852 62.129 61.300 -0.037 0.000 1.404 6 I CB -0.228 37.725 38.000 -0.078 0.000 1.071 6 I HN 0.203 nan 8.210 nan 0.000 0.419 7 E N 1.438 121.536 120.200 -0.171 0.000 2.112 7 E HA -0.132 4.246 4.350 0.046 0.000 0.190 7 E C 2.057 178.593 176.600 -0.107 0.000 0.979 7 E CA 1.241 57.531 56.400 -0.183 0.000 0.814 7 E CB 0.030 29.558 29.700 -0.288 0.000 0.762 7 E HN 0.275 nan 8.360 nan 0.000 0.460 8 K N -0.133 120.228 120.400 -0.064 0.000 2.148 8 K HA -0.075 4.272 4.320 0.046 0.000 0.204 8 K C 2.155 178.756 176.600 0.001 0.000 1.050 8 K CA 1.204 57.474 56.287 -0.027 0.000 0.942 8 K CB -0.152 32.397 32.500 0.081 0.000 0.724 8 K HN 0.143 nan 8.250 nan 0.000 0.446 9 S N 1.754 117.479 115.700 0.041 0.000 2.399 9 S HA -0.165 4.333 4.470 0.046 0.000 0.231 9 S C 1.637 176.279 174.600 0.070 0.000 1.022 9 S CA 1.106 59.352 58.200 0.078 0.000 0.983 9 S CB -0.210 63.086 63.200 0.159 0.000 0.803 9 S HN 0.314 nan 8.310 nan 0.000 0.480 10 K N 0.650 121.096 120.400 0.077 0.000 2.404 10 K HA 0.259 4.607 4.320 0.046 0.000 0.194 10 K C 1.886 178.452 176.600 -0.057 0.000 1.023 10 K CA 0.134 56.462 56.287 0.068 0.000 1.094 10 K CB 0.070 32.633 32.500 0.104 0.000 0.841 10 K HN 0.373 nan 8.250 nan 0.000 0.523 11 K N 0.600 120.905 120.400 -0.158 0.000 2.202 11 K HA -0.003 4.344 4.320 0.046 0.000 0.201 11 K C 1.134 177.546 176.600 -0.313 0.000 1.051 11 K CA 0.576 56.678 56.287 -0.308 0.000 0.977 11 K CB 0.317 32.504 32.500 -0.522 0.000 0.792 11 K HN 0.204 nan 8.250 nan 0.000 0.469 12 H N -0.518 118.546 119.070 -0.009 0.000 2.729 12 H HA 0.225 4.808 4.556 0.045 0.000 0.263 12 H C 0.241 175.573 175.328 0.007 0.000 0.961 12 H CA -0.037 56.009 56.048 -0.003 0.000 1.217 12 H CB 0.560 30.321 29.762 -0.002 0.000 1.447 12 H HN 0.035 nan 8.280 nan 0.000 0.496 13 L N 0.592 121.865 121.223 0.084 0.000 2.357 13 L HA 0.162 4.530 4.340 0.046 0.000 0.273 13 L C -0.549 176.377 176.870 0.092 0.000 1.080 13 L CA -0.525 54.345 54.840 0.049 0.000 0.803 13 L CB 1.503 43.523 42.059 -0.065 0.000 1.174 13 L HN 0.125 nan 8.230 nan 0.000 0.443 14 W N 5.024 126.271 121.300 -0.088 0.000 2.543 14 W HA 0.488 5.176 4.660 0.046 0.000 0.318 14 W C -1.589 174.863 176.519 -0.111 0.000 1.002 14 W CA -1.234 56.058 57.345 -0.089 0.000 1.302 14 W CB 0.884 30.305 29.460 -0.064 0.000 1.299 14 W HN 0.232 nan 8.180 nan 0.000 0.424 15 L N 8.208 129.576 121.223 0.242 0.000 2.357 15 L HA 0.463 4.830 4.340 0.046 0.000 0.273 15 L C -1.390 175.507 176.870 0.046 0.000 1.080 15 L CA -1.910 52.961 54.840 0.052 0.000 0.803 15 L CB 0.912 42.940 42.059 -0.051 0.000 1.174 15 L HN 0.223 nan 8.230 nan 0.000 0.443 16 P HA 0.049 nan 4.420 nan 0.000 0.271 16 P C -0.304 177.042 177.300 0.077 0.000 1.216 16 P CA -0.127 62.913 63.100 -0.100 0.000 0.771 16 P CB 0.414 32.083 31.700 -0.052 0.000 0.864 17 F N -1.124 118.827 119.950 0.002 0.000 3.090 17 F HA -0.205 4.353 4.527 0.051 0.000 0.282 17 F C 0.777 176.612 175.800 0.058 0.000 0.923 17 F CA 1.779 59.797 58.000 0.030 0.000 0.977 17 F CB -2.493 36.520 39.000 0.022 0.000 0.954 17 F HN 0.498 nan 8.300 nan 0.000 0.695 18 T N -1.458 113.215 114.554 0.199 0.000 2.952 18 T HA 0.541 4.919 4.350 0.046 0.000 0.305 18 T C -0.844 173.940 174.700 0.139 0.000 1.064 18 T CA -0.840 61.360 62.100 0.166 0.000 1.008 18 T CB 1.908 70.879 68.868 0.170 0.000 1.078 18 T HN 0.115 nan 8.240 nan 0.000 0.459 19 Q N 4.492 124.342 119.800 0.083 0.000 2.307 19 Q HA 0.277 4.644 4.340 0.046 0.000 0.261 19 Q C 1.027 177.065 176.000 0.064 0.000 1.051 19 Q CA -0.285 55.547 55.803 0.050 0.000 0.911 19 Q CB 0.579 29.310 28.738 -0.011 0.000 1.227 19 Q HN 0.729 nan 8.270 nan 0.000 0.418 20 M N 3.285 122.916 119.600 0.051 0.000 2.213 20 M HA -0.144 4.363 4.480 0.046 0.000 0.263 20 M C 1.400 177.748 176.300 0.080 0.000 1.062 20 M CA 1.474 56.814 55.300 0.067 0.000 1.105 20 M CB -0.711 31.859 32.600 -0.050 0.000 1.385 20 M HN 0.743 nan 8.290 nan 0.000 0.417 21 K N 0.459 120.870 120.400 0.018 0.000 2.063 21 K HA -0.211 4.136 4.320 0.046 0.000 0.208 21 K C 1.351 177.968 176.600 0.030 0.000 1.048 21 K CA 1.686 57.979 56.287 0.009 0.000 0.928 21 K CB 0.039 32.529 32.500 -0.017 0.000 0.713 21 K HN 0.219 nan 8.250 nan 0.000 0.442 22 D N -0.401 120.017 120.400 0.030 0.000 2.117 22 D HA -0.190 4.477 4.640 0.046 0.000 0.197 22 D C 1.698 178.068 176.300 0.118 0.000 0.987 22 D CA 1.042 55.070 54.000 0.047 0.000 0.829 22 D CB -0.373 40.387 40.800 -0.066 0.000 0.961 22 D HN 0.318 nan 8.370 nan 0.000 0.460 23 Y N 1.905 122.234 120.300 0.048 0.000 2.181 23 Y HA -0.194 4.383 4.550 0.045 0.000 0.288 23 Y C 1.644 177.563 175.900 0.032 0.000 1.146 23 Y CA 1.602 59.735 58.100 0.055 0.000 1.164 23 Y CB -0.091 38.396 38.460 0.045 0.000 0.982 23 Y HN -0.181 nan 8.280 nan 0.000 0.515 24 D N 0.179 120.587 120.400 0.013 0.000 2.144 24 D HA -0.188 4.479 4.640 0.046 0.000 0.199 24 D C 1.950 178.173 176.300 -0.130 0.000 0.984 24 D CA 1.840 55.802 54.000 -0.062 0.000 0.834 24 D CB -0.287 40.524 40.800 0.019 0.000 0.955 24 D HN 0.695 nan 8.370 nan 0.000 0.465 25 E N -0.225 119.930 120.200 -0.075 0.000 2.285 25 E HA -0.028 4.350 4.350 0.046 0.000 0.194 25 E C 0.231 176.781 176.600 -0.084 0.000 0.997 25 E CA 0.514 56.880 56.400 -0.057 0.000 0.845 25 E CB 0.044 29.739 29.700 -0.007 0.000 0.782 25 E HN 0.169 nan 8.360 nan 0.000 0.491 26 N N 1.703 120.322 118.700 -0.135 0.000 2.711 26 N HA 0.211 4.978 4.740 0.046 0.000 0.263 26 N C -2.759 172.580 175.510 -0.286 0.000 1.667 26 N CA -0.957 52.008 53.050 -0.142 0.000 0.785 26 N CB 1.635 40.093 38.487 -0.047 0.000 1.231 26 N HN 0.038 nan 8.380 nan 0.000 0.503 27 P HA 0.218 nan 4.420 nan 0.000 0.272 27 P C -0.543 176.617 177.300 -0.232 0.000 1.223 27 P CA -0.470 62.217 63.100 -0.688 0.000 0.784 27 P CB 0.997 32.336 31.700 -0.600 0.000 0.923 28 L N 2.975 124.164 121.223 -0.056 0.000 2.470 28 L HA 0.537 4.904 4.340 0.046 0.000 0.268 28 L C -1.578 175.358 176.870 0.110 0.000 0.964 28 L CA -0.372 54.476 54.840 0.014 0.000 0.839 28 L CB 1.206 43.234 42.059 -0.050 0.000 1.276 28 L HN 0.240 nan 8.230 nan 0.000 0.403 29 I N 6.392 127.008 120.570 0.078 0.000 2.439 29 I HA 0.364 4.562 4.170 0.046 0.000 0.283 29 I C -0.571 175.577 176.117 0.051 0.000 1.023 29 I CA -0.725 60.624 61.300 0.083 0.000 1.100 29 I CB 1.684 39.735 38.000 0.085 0.000 1.238 29 I HN 0.410 nan 8.210 nan 0.000 0.445 30 I N 5.486 126.074 120.570 0.031 0.000 2.474 30 I HA 0.109 4.306 4.170 0.046 0.000 0.287 30 I C 1.142 177.263 176.117 0.006 0.000 1.048 30 I CA 0.540 61.850 61.300 0.016 0.000 1.383 30 I CB 1.110 39.102 38.000 -0.013 0.000 1.412 30 I HN 0.770 nan 8.210 nan 0.000 0.531 31 E N 3.443 123.648 120.200 0.008 0.000 2.290 31 E HA 0.065 4.443 4.350 0.046 0.000 0.199 31 E C 0.011 176.598 176.600 -0.022 0.000 0.912 31 E CA 0.203 56.602 56.400 -0.002 0.000 0.924 31 E CB 0.697 30.403 29.700 0.011 0.000 0.901 31 E HN 0.784 nan 8.360 nan 0.000 0.487 32 S N -1.612 114.070 115.700 -0.031 0.000 2.643 32 S HA 0.786 5.283 4.470 0.046 0.000 0.270 32 S C -0.298 174.254 174.600 -0.080 0.000 1.166 32 S CA -0.541 57.631 58.200 -0.047 0.000 0.815 32 S CB 1.722 64.909 63.200 -0.022 0.000 1.139 32 S HN 0.142 nan 8.310 nan 0.000 0.472 33 G N -0.777 107.974 108.800 -0.081 0.000 2.704 33 G HA2 0.699 4.686 3.960 0.046 0.000 0.293 33 G HA3 0.699 4.686 3.960 0.046 0.000 0.293 33 G C -1.424 173.501 174.900 0.042 0.000 1.421 33 G CA -0.334 44.710 45.100 -0.094 0.000 0.870 33 G HN 1.076 nan 8.290 nan 0.000 0.492 34 T N -0.878 113.731 114.554 0.092 0.000 3.193 34 T HA 0.629 5.007 4.350 0.046 0.000 0.332 34 T C 0.795 175.577 174.700 0.138 0.000 1.208 34 T CA 1.347 63.518 62.100 0.119 0.000 1.080 34 T CB 0.692 69.600 68.868 0.065 0.000 1.180 34 T HN 2.593 nan 8.240 nan 0.000 0.469 35 G N 3.806 112.698 108.800 0.153 0.000 2.596 35 G HA2 -0.259 3.728 3.960 0.046 0.000 0.295 35 G HA3 -0.259 3.728 3.960 0.046 0.000 0.295 35 G C 0.861 175.881 174.900 0.200 0.000 1.240 35 G CA 0.637 45.823 45.100 0.145 0.000 0.985 35 G HN 1.813 nan 8.290 nan 0.000 0.555 36 I N -1.088 119.592 120.570 0.184 0.000 3.749 36 I HA 0.480 4.677 4.170 0.046 0.000 0.314 36 I C 0.515 176.776 176.117 0.239 0.000 1.278 36 I CA 0.160 61.603 61.300 0.239 0.000 1.158 36 I CB -0.332 37.819 38.000 0.253 0.000 1.018 36 I HN 0.222 nan 8.210 nan 0.000 0.435 37 K N 1.681 122.176 120.400 0.159 0.000 2.259 37 K HA 0.671 5.018 4.320 0.046 0.000 0.249 37 K C -0.541 176.093 176.600 0.056 0.000 0.942 37 K CA -0.933 55.386 56.287 0.052 0.000 0.816 37 K CB 3.186 35.612 32.500 -0.123 0.000 1.155 37 K HN 0.122 nan 8.250 nan 0.000 0.428 38 V N -1.517 118.428 119.914 0.053 0.000 2.994 38 V HA 0.612 4.759 4.120 0.046 0.000 0.318 38 V C -0.649 175.505 176.094 0.100 0.000 1.085 38 V CA -0.865 61.434 62.300 -0.001 0.000 0.998 38 V CB 1.706 33.509 31.823 -0.034 0.000 1.063 38 V HN 0.735 nan 8.190 nan 0.000 0.447 39 K N 1.701 122.141 120.400 0.068 0.000 2.471 39 K HA 0.415 4.763 4.320 0.046 0.000 0.252 39 K C -1.106 175.563 176.600 0.115 0.000 0.938 39 K CA -0.490 55.850 56.287 0.088 0.000 0.796 39 K CB 1.781 34.288 32.500 0.013 0.000 1.161 39 K HN 1.097 nan 8.250 nan 0.000 0.425 40 D N 3.042 123.567 120.400 0.208 0.000 2.414 40 D HA -0.010 4.658 4.640 0.046 0.000 0.251 40 D C 1.495 177.846 176.300 0.085 0.000 1.252 40 D CA -0.344 53.751 54.000 0.159 0.000 0.999 40 D CB 0.405 41.349 40.800 0.241 0.000 1.093 40 D HN 0.576 nan 8.370 nan 0.000 0.515 41 I N -3.033 117.577 120.570 0.067 0.000 3.001 41 I HA -0.050 4.147 4.170 0.046 0.000 0.268 41 I C 0.519 176.659 176.117 0.039 0.000 1.267 41 I CA 0.680 62.007 61.300 0.044 0.000 1.472 41 I CB -0.757 37.268 38.000 0.041 0.000 1.089 41 I HN 0.165 nan 8.210 nan 0.000 0.468 42 N N 1.233 119.960 118.700 0.046 0.000 2.336 42 N HA 0.206 4.974 4.740 0.046 0.000 0.189 42 N C 1.244 176.760 175.510 0.011 0.000 1.113 42 N CA 0.667 53.734 53.050 0.029 0.000 0.858 42 N CB 0.646 39.152 38.487 0.032 0.000 0.970 42 N HN 0.613 nan 8.380 nan 0.000 0.471 43 G N 1.250 110.057 108.800 0.011 0.000 2.175 43 G HA2 -0.320 3.667 3.960 0.046 0.000 0.244 43 G HA3 -0.320 3.667 3.960 0.046 0.000 0.244 43 G C 0.110 174.978 174.900 -0.054 0.000 0.982 43 G CA -0.231 44.860 45.100 -0.015 0.000 0.641 43 G HN 0.343 nan 8.290 nan 0.000 0.527 44 K N 1.256 121.615 120.400 -0.068 0.000 2.368 44 K HA 0.400 4.747 4.320 0.046 0.000 0.282 44 K C 0.172 176.562 176.600 -0.351 0.000 1.035 44 K CA -0.060 56.095 56.287 -0.220 0.000 0.973 44 K CB 0.275 32.637 32.500 -0.230 0.000 0.957 44 K HN 0.394 nan 8.250 nan 0.000 0.474 45 E N 2.800 122.736 120.200 -0.440 0.000 2.242 45 E HA 0.235 4.612 4.350 0.046 0.000 0.275 45 E C -1.313 174.925 176.600 -0.603 0.000 1.002 45 E CA -0.731 55.456 56.400 -0.355 0.000 0.841 45 E CB 1.026 30.590 29.700 -0.228 0.000 1.109 45 E HN 0.401 nan 8.360 nan 0.000 0.394 46 Y N 0.106 120.362 120.300 -0.074 0.000 2.512 46 Y HA 0.263 4.841 4.550 0.046 0.000 0.348 46 Y C -0.744 175.128 175.900 -0.047 0.000 0.990 46 Y CA -1.104 56.975 58.100 -0.036 0.000 1.033 46 Y CB 0.740 39.205 38.460 0.009 0.000 1.259 46 Y HN 0.437 nan 8.280 nan 0.000 0.461 47 Y N 1.342 121.756 120.300 0.190 0.000 2.544 47 Y HA 0.005 4.582 4.550 0.046 0.000 0.330 47 Y C 0.864 176.886 175.900 0.203 0.000 1.136 47 Y CA 0.010 58.214 58.100 0.174 0.000 1.417 47 Y CB 0.348 38.892 38.460 0.140 0.000 1.229 47 Y HN 0.561 nan 8.280 nan 0.000 0.532 48 D N 3.699 124.331 120.400 0.386 0.000 2.662 48 D HA 0.005 4.673 4.640 0.046 0.000 0.228 48 D C 1.393 177.952 176.300 0.432 0.000 1.090 48 D CA 0.296 54.554 54.000 0.430 0.000 1.118 48 D CB -0.133 40.952 40.800 0.475 0.000 1.129 48 D HN 0.886 nan 8.370 nan 0.000 0.472 49 G N 1.195 110.199 108.800 0.340 0.000 2.535 49 G HA2 -0.210 3.778 3.960 0.046 0.000 0.218 49 G HA3 -0.210 3.778 3.960 0.046 0.000 0.218 49 G C 1.084 176.211 174.900 0.378 0.000 1.122 49 G CA 0.239 45.540 45.100 0.335 0.000 0.769 49 G HN 0.603 nan 8.290 nan 0.000 0.549 50 F N -1.755 118.320 119.950 0.208 0.000 2.683 50 F HA 0.447 5.000 4.527 0.044 0.000 0.306 50 F C 0.783 176.737 175.800 0.256 0.000 1.102 50 F CA -0.244 57.914 58.000 0.263 0.000 1.244 50 F CB 0.131 39.329 39.000 0.331 0.000 1.029 50 F HN 0.000 nan 8.300 nan 0.000 0.545 51 S N 0.900 116.845 115.700 0.408 0.000 3.631 51 S HA -0.267 4.231 4.470 0.046 0.000 0.366 51 S C 0.619 175.202 174.600 -0.028 0.000 0.993 51 S CA 0.805 59.118 58.200 0.187 0.000 1.167 51 S CB -2.268 61.033 63.200 0.169 0.000 0.909 51 S HN 0.710 nan 8.310 nan 0.000 0.478 52 S N -1.581 114.008 115.700 -0.184 0.000 3.614 52 S HA -0.189 4.308 4.470 0.046 0.000 0.360 52 S C 0.517 174.657 174.600 -0.767 0.000 1.023 52 S CA 0.542 58.449 58.200 -0.488 0.000 1.114 52 S CB -1.345 61.809 63.200 -0.077 0.000 0.907 52 S HN 1.837 nan 8.310 nan 0.000 0.470 53 V N -1.990 117.208 119.914 -1.193 0.000 6.496 53 V HA -0.281 3.867 4.120 0.046 0.000 0.336 53 V C 0.754 176.278 176.094 -0.950 0.000 0.472 53 V CA 1.298 62.870 62.300 -1.213 0.000 0.692 53 V CB -2.381 28.801 31.823 -1.069 0.000 0.328 53 V HN 1.727 nan 8.190 nan 0.000 0.921 54 W N -0.200 121.022 121.300 -0.129 0.000 6.719 54 W HA -0.254 4.450 4.660 0.073 0.000 0.406 54 W C 0.812 177.332 176.519 0.000 0.000 1.551 54 W CA 0.809 58.138 57.345 -0.027 0.000 1.103 54 W CB -1.805 27.661 29.460 0.011 0.000 2.735 54 W HN 0.705 nan 8.180 nan 0.000 1.586 55 L N -2.955 118.300 121.223 0.053 0.000 3.128 55 L HA 0.336 4.703 4.340 0.046 0.000 0.277 55 L C 0.770 177.671 176.870 0.052 0.000 1.171 55 L CA -0.040 54.831 54.840 0.052 0.000 1.008 55 L CB -0.246 41.801 42.059 -0.019 0.000 1.442 55 L HN 0.216 nan 8.230 nan 0.000 0.584 56 N N 1.391 120.113 118.700 0.035 0.000 2.422 56 N HA 0.223 4.990 4.740 0.046 0.000 0.264 56 N C 0.366 175.874 175.510 -0.003 0.000 1.063 56 N CA 0.090 53.142 53.050 0.005 0.000 0.959 56 N CB 2.402 40.848 38.487 -0.068 0.000 1.087 56 N HN 0.027 nan 8.380 nan 0.000 0.483 57 V N 3.496 123.382 119.914 -0.046 0.000 2.521 57 V HA 0.022 4.169 4.120 0.046 0.000 0.239 57 V C 1.276 177.172 176.094 -0.331 0.000 1.053 57 V CA 0.865 63.034 62.300 -0.219 0.000 1.073 57 V CB -0.373 31.246 31.823 -0.340 0.000 0.746 57 V HN 0.733 nan 8.190 nan 0.000 0.476 58 H N 0.119 119.166 119.070 -0.039 0.000 2.594 58 H HA 0.484 5.070 4.556 0.050 0.000 0.279 58 H C 1.082 176.399 175.328 -0.019 0.000 1.042 58 H CA 0.891 56.911 56.048 -0.047 0.000 1.177 58 H CB 0.629 30.351 29.762 -0.066 0.000 1.524 58 H HN 0.506 nan 8.280 nan 0.000 0.537 59 G N 0.912 109.727 108.800 0.026 0.000 2.610 59 G HA2 -0.194 3.794 3.960 0.046 0.000 0.304 59 G HA3 -0.194 3.794 3.960 0.046 0.000 0.304 59 G C -1.239 173.588 174.900 -0.122 0.000 1.309 59 G CA -0.877 44.203 45.100 -0.034 0.000 0.906 59 G HN 0.487 nan 8.290 nan 0.000 0.521 60 H N -0.603 118.567 119.070 0.166 0.000 2.502 60 H HA 0.766 5.350 4.556 0.047 0.000 0.338 60 H C 0.995 176.413 175.328 0.150 0.000 1.155 60 H CA 0.095 56.232 56.048 0.148 0.000 1.237 60 H CB 1.251 31.054 29.762 0.068 0.000 1.534 60 H HN 0.853 nan 8.280 nan 0.000 0.523 61 R N 0.407 121.072 120.500 0.274 0.000 3.333 61 R HA -0.194 4.174 4.340 0.046 0.000 0.256 61 R C -0.794 175.626 176.300 0.201 0.000 1.010 61 R CA 0.116 56.344 56.100 0.213 0.000 0.680 61 R CB -0.885 29.495 30.300 0.133 0.000 1.102 61 R HN 0.401 nan 8.270 nan 0.000 0.440 62 K N 1.194 121.749 120.400 0.257 0.000 2.338 62 K HA 0.045 4.392 4.320 0.046 0.000 0.290 62 K C 1.108 177.738 176.600 0.049 0.000 1.069 62 K CA -0.052 56.299 56.287 0.106 0.000 0.941 62 K CB 0.923 33.440 32.500 0.029 0.000 1.023 62 K HN 0.089 nan 8.250 nan 0.000 0.477 63 K N 3.078 123.495 120.400 0.028 0.000 2.074 63 K HA -0.232 4.116 4.320 0.046 0.000 0.209 63 K C 0.532 177.120 176.600 -0.019 0.000 1.048 63 K CA 2.013 58.311 56.287 0.019 0.000 0.926 63 K CB 0.220 32.727 32.500 0.012 0.000 0.713 63 K HN 0.659 nan 8.250 nan 0.000 0.444 64 E N 0.473 120.632 120.200 -0.069 0.000 2.110 64 E HA -0.157 4.221 4.350 0.046 0.000 0.193 64 E C 1.875 178.400 176.600 -0.125 0.000 0.988 64 E CA 0.892 57.234 56.400 -0.096 0.000 0.804 64 E CB -0.068 29.550 29.700 -0.137 0.000 0.745 64 E HN 0.135 nan 8.360 nan 0.000 0.458 65 L N 0.959 122.062 121.223 -0.200 0.000 2.109 65 L HA -0.120 4.247 4.340 0.046 0.000 0.207 65 L C 1.498 178.300 176.870 -0.113 0.000 1.086 65 L CA 1.613 56.258 54.840 -0.325 0.000 0.760 65 L CB -0.735 40.828 42.059 -0.826 0.000 0.910 65 L HN 0.088 nan 8.230 nan 0.000 0.437 66 D N -0.172 120.254 120.400 0.045 0.000 2.123 66 D HA -0.181 4.487 4.640 0.046 0.000 0.196 66 D C 1.681 178.018 176.300 0.062 0.000 0.992 66 D CA 1.280 55.366 54.000 0.143 0.000 0.833 66 D CB -0.056 40.825 40.800 0.134 0.000 0.954 66 D HN 0.321 nan 8.370 nan 0.000 0.455 67 D N 0.337 120.748 120.400 0.017 0.000 2.149 67 D HA -0.023 4.644 4.640 0.046 0.000 0.201 67 D C 2.007 178.305 176.300 -0.003 0.000 0.972 67 D CA 0.901 54.905 54.000 0.006 0.000 0.835 67 D CB -0.212 40.584 40.800 -0.007 0.000 0.966 67 D HN 0.123 nan 8.370 nan 0.000 0.476 68 A N 0.677 123.484 122.820 -0.022 0.000 1.969 68 A HA -0.092 4.255 4.320 0.046 0.000 0.218 68 A C 2.303 179.884 177.584 -0.006 0.000 1.169 68 A CA 0.700 52.721 52.037 -0.026 0.000 0.635 68 A CB -0.521 18.446 19.000 -0.056 0.000 0.810 68 A HN 0.172 nan 8.150 nan 0.000 0.445 69 I N -0.782 119.797 120.570 0.015 0.000 2.333 69 I HA -0.196 4.001 4.170 0.046 0.000 0.246 69 I C 2.352 178.487 176.117 0.030 0.000 1.106 69 I CA 1.139 62.462 61.300 0.037 0.000 1.411 69 I CB -0.238 37.813 38.000 0.085 0.000 1.082 69 I HN 0.282 nan 8.210 nan 0.000 0.420 70 K N 0.843 121.260 120.400 0.030 0.000 2.097 70 K HA -0.223 4.125 4.320 0.046 0.000 0.206 70 K C 2.143 178.751 176.600 0.013 0.000 1.049 70 K CA 1.199 57.499 56.287 0.022 0.000 0.933 70 K CB -0.152 32.361 32.500 0.022 0.000 0.717 70 K HN 0.210 nan 8.250 nan 0.000 0.442 71 K N 1.253 121.659 120.400 0.009 0.000 2.026 71 K HA -0.253 4.095 4.320 0.046 0.000 0.208 71 K C 2.324 178.926 176.600 0.003 0.000 1.048 71 K CA 1.639 57.928 56.287 0.003 0.000 0.929 71 K CB 0.030 32.529 32.500 -0.002 0.000 0.713 71 K HN -0.071 nan 8.250 nan 0.000 0.439 72 Q N 1.037 120.839 119.800 0.004 0.000 2.124 72 Q HA -0.075 4.292 4.340 0.046 0.000 0.202 72 Q C 1.919 177.924 176.000 0.008 0.000 0.977 72 Q CA 1.356 57.161 55.803 0.003 0.000 0.850 72 Q CB -0.195 28.544 28.738 0.003 0.000 0.901 72 Q HN 0.403 nan 8.270 nan 0.000 0.429 73 L N -0.796 120.435 121.223 0.013 0.000 2.127 73 L HA -0.117 4.251 4.340 0.046 0.000 0.211 73 L C 2.065 178.941 176.870 0.011 0.000 1.089 73 L CA 1.087 55.936 54.840 0.015 0.000 0.757 73 L CB -0.683 41.386 42.059 0.016 0.000 0.899 73 L HN 0.401 nan 8.230 nan 0.000 0.434 74 G N -0.867 107.938 108.800 0.008 0.000 2.708 74 G HA2 -0.135 3.852 3.960 0.046 0.000 0.210 74 G HA3 -0.135 3.852 3.960 0.046 0.000 0.210 74 G C 1.585 176.487 174.900 0.003 0.000 1.141 74 G CA 0.402 45.505 45.100 0.006 0.000 0.788 74 G HN 0.349 nan 8.290 nan 0.000 0.531 75 K N -1.394 119.008 120.400 0.003 0.000 2.363 75 K HA 0.504 4.852 4.320 0.046 0.000 0.215 75 K C -0.157 176.443 176.600 -0.001 0.000 1.179 75 K CA -0.042 56.244 56.287 -0.001 0.000 0.856 75 K CB 0.925 33.422 32.500 -0.005 0.000 1.371 75 K HN 0.181 nan 8.250 nan 0.000 0.455 76 I N -1.031 119.540 120.570 0.002 0.000 2.739 76 I HA 0.124 4.321 4.170 0.046 0.000 0.288 76 I C -0.858 175.271 176.117 0.020 0.000 1.582 76 I CA -0.266 61.039 61.300 0.007 0.000 1.035 76 I CB 1.940 39.934 38.000 -0.009 0.000 1.432 76 I HN 0.177 nan 8.210 nan 0.000 0.444 77 A N 4.849 127.696 122.820 0.046 0.000 1.903 77 A HA 0.091 4.438 4.320 0.046 0.000 0.213 77 A C 0.409 178.081 177.584 0.146 0.000 1.185 77 A CA 1.368 53.451 52.037 0.077 0.000 0.628 77 A CB -0.231 18.816 19.000 0.078 0.000 0.830 77 A HN 0.827 nan 8.150 nan 0.000 0.446 78 H N -0.998 118.096 119.070 0.040 0.000 3.042 78 H HA 0.524 5.107 4.556 0.045 0.000 0.345 78 H C -0.850 174.485 175.328 0.012 0.000 1.052 78 H CA -0.043 56.035 56.048 0.050 0.000 1.311 78 H CB 1.533 31.384 29.762 0.148 0.000 1.810 78 H HN 0.271 nan 8.280 nan 0.000 0.505 79 S N 3.395 118.734 115.700 -0.601 0.000 2.599 79 S HA 0.476 4.973 4.470 0.046 0.000 0.287 79 S C -0.480 173.726 174.600 -0.657 0.000 1.105 79 S CA -0.623 57.296 58.200 -0.468 0.000 0.899 79 S CB 2.068 65.139 63.200 -0.215 0.000 1.100 79 S HN 0.651 nan 8.310 nan 0.000 0.482 80 T N 1.231 115.586 114.554 -0.331 0.000 2.868 80 T HA 0.425 4.803 4.350 0.046 0.000 0.292 80 T C 0.420 175.036 174.700 -0.140 0.000 1.028 80 T CA -0.370 61.619 62.100 -0.186 0.000 1.059 80 T CB 0.102 68.937 68.868 -0.055 0.000 0.991 80 T HN 0.527 nan 8.240 nan 0.000 0.531 81 L N 3.349 124.521 121.223 -0.084 0.000 2.693 81 L HA 0.447 4.814 4.340 0.046 0.000 0.235 81 L C 0.354 177.198 176.870 -0.043 0.000 1.127 81 L CA 0.392 55.191 54.840 -0.068 0.000 0.914 81 L CB -0.101 41.915 42.059 -0.072 0.000 1.193 81 L HN 0.556 nan 8.230 nan 0.000 0.502 82 L N 0.361 121.568 121.223 -0.027 0.000 2.515 82 L HA 0.325 4.692 4.340 0.046 0.000 0.281 82 L C 1.414 178.281 176.870 -0.004 0.000 1.131 82 L CA 0.531 55.367 54.840 -0.007 0.000 0.905 82 L CB -0.296 41.766 42.059 0.005 0.000 1.246 82 L HN 0.394 nan 8.230 nan 0.000 0.463 83 G N 3.149 111.953 108.800 0.006 0.000 2.179 83 G HA2 -0.275 3.712 3.960 0.046 0.000 0.260 83 G HA3 -0.275 3.712 3.960 0.046 0.000 0.260 83 G C 0.019 174.920 174.900 0.001 0.000 0.977 83 G CA 0.486 45.592 45.100 0.009 0.000 0.641 83 G HN 0.605 nan 8.290 nan 0.000 0.533 84 M N -2.978 116.616 119.600 -0.010 0.000 3.419 84 M HA 0.818 5.326 4.480 0.046 0.000 0.287 84 M C -0.713 175.570 176.300 -0.028 0.000 1.333 84 M CA -0.220 55.070 55.300 -0.016 0.000 0.843 84 M CB 1.486 34.070 32.600 -0.027 0.000 1.686 84 M HN 0.495 nan 8.290 nan 0.000 0.491 85 T N -0.312 114.223 114.554 -0.033 0.000 2.647 85 T HA 0.627 5.004 4.350 0.046 0.000 0.295 85 T C -1.995 172.667 174.700 -0.063 0.000 1.126 85 T CA -0.612 61.460 62.100 -0.046 0.000 1.040 85 T CB 1.880 70.740 68.868 -0.013 0.000 1.472 85 T HN 1.018 nan 8.240 nan 0.000 0.500 86 N N -0.029 118.628 118.700 -0.072 0.000 2.571 86 N HA 0.375 5.142 4.740 0.046 0.000 0.273 86 N C 0.846 176.325 175.510 -0.052 0.000 1.340 86 N CA -0.679 52.326 53.050 -0.075 0.000 0.789 86 N CB 1.417 39.835 38.487 -0.116 0.000 1.514 86 N HN 0.273 nan 8.380 nan 0.000 0.499 87 V N 0.399 120.288 119.914 -0.042 0.000 2.233 87 V HA -0.118 4.029 4.120 0.046 0.000 0.247 87 V C -0.873 175.208 176.094 -0.022 0.000 1.050 87 V CA 1.930 64.215 62.300 -0.025 0.000 1.010 87 V CB -1.665 30.146 31.823 -0.020 0.000 0.637 87 V HN 0.658 nan 8.190 nan 0.000 0.444 88 P HA -0.096 nan 4.420 nan 0.000 0.218 88 P C 1.537 178.814 177.300 -0.039 0.000 1.149 88 P CA 1.843 64.923 63.100 -0.034 0.000 0.817 88 P CB -0.123 31.549 31.700 -0.048 0.000 0.785 89 A N -1.000 121.768 122.820 -0.088 0.000 1.929 89 A HA -0.101 4.247 4.320 0.046 0.000 0.216 89 A C 2.124 179.771 177.584 0.105 0.000 1.176 89 A CA 1.962 53.928 52.037 -0.118 0.000 0.628 89 A CB -1.691 17.125 19.000 -0.307 0.000 0.816 89 A HN 0.149 nan 8.150 nan 0.000 0.444 90 T N 0.061 114.648 114.554 0.054 0.000 2.812 90 T HA -0.137 4.240 4.350 0.046 0.000 0.264 90 T C 2.056 176.794 174.700 0.064 0.000 1.042 90 T CA 1.601 63.741 62.100 0.067 0.000 1.140 90 T CB -0.241 68.646 68.868 0.032 0.000 0.870 90 T HN 0.598 nan 8.240 nan 0.000 0.445 91 Q N 0.306 120.133 119.800 0.046 0.000 2.084 91 Q HA -0.024 4.344 4.340 0.046 0.000 0.202 91 Q C 2.347 178.387 176.000 0.066 0.000 0.978 91 Q CA 1.017 56.846 55.803 0.043 0.000 0.844 91 Q CB -0.361 28.393 28.738 0.026 0.000 0.898 91 Q HN 0.297 nan 8.270 nan 0.000 0.426 92 L N 0.762 122.039 121.223 0.090 0.000 2.046 92 L HA -0.128 4.239 4.340 0.046 0.000 0.208 92 L C 2.175 179.134 176.870 0.148 0.000 1.077 92 L CA 2.084 57.001 54.840 0.128 0.000 0.747 92 L CB -0.814 41.343 42.059 0.164 0.000 0.896 92 L HN 0.135 nan 8.230 nan 0.000 0.432 93 A N -0.711 122.206 122.820 0.163 0.000 1.940 93 A HA -0.296 4.052 4.320 0.046 0.000 0.219 93 A C 2.328 179.943 177.584 0.051 0.000 1.176 93 A CA 1.919 53.994 52.037 0.064 0.000 0.631 93 A CB -0.768 18.256 19.000 0.040 0.000 0.814 93 A HN 0.685 nan 8.150 nan 0.000 0.446 94 E N -0.665 119.569 120.200 0.057 0.000 2.047 94 E HA -0.157 4.220 4.350 0.046 0.000 0.191 94 E C 1.892 178.531 176.600 0.065 0.000 0.987 94 E CA 1.666 58.093 56.400 0.045 0.000 0.799 94 E CB -0.248 29.472 29.700 0.033 0.000 0.752 94 E HN 0.526 nan 8.360 nan 0.000 0.449 95 T N 1.678 116.280 114.554 0.079 0.000 2.746 95 T HA -0.112 4.265 4.350 0.046 0.000 0.267 95 T C 1.925 176.709 174.700 0.139 0.000 1.039 95 T CA 1.170 63.325 62.100 0.091 0.000 1.142 95 T CB -0.186 68.732 68.868 0.084 0.000 0.866 95 T HN 0.154 nan 8.240 nan 0.000 0.444 96 L N 0.454 121.790 121.223 0.187 0.000 2.046 96 L HA -0.073 4.295 4.340 0.046 0.000 0.208 96 L C 2.451 179.526 176.870 0.342 0.000 1.077 96 L CA 0.802 55.838 54.840 0.326 0.000 0.747 96 L CB -0.580 41.668 42.059 0.315 0.000 0.896 96 L HN 0.223 nan 8.230 nan 0.000 0.432 97 I N 0.147 120.849 120.570 0.220 0.000 2.286 97 I HA -0.297 3.900 4.170 0.046 0.000 0.248 97 I C 2.232 178.390 176.117 0.069 0.000 1.115 97 I CA 1.635 63.023 61.300 0.146 0.000 1.392 97 I CB -1.120 36.919 38.000 0.066 0.000 1.065 97 I HN 0.342 nan 8.210 nan 0.000 0.418 98 D N 1.349 121.790 120.400 0.068 0.000 2.097 98 D HA -0.177 4.491 4.640 0.046 0.000 0.195 98 D C 2.024 178.345 176.300 0.035 0.000 0.989 98 D CA 1.224 55.248 54.000 0.040 0.000 0.827 98 D CB -0.075 40.750 40.800 0.042 0.000 0.966 98 D HN 0.502 nan 8.370 nan 0.000 0.456 99 I N -1.173 119.439 120.570 0.071 0.000 3.793 99 I HA 0.188 4.386 4.170 0.046 0.000 0.315 99 I C 0.140 176.317 176.117 0.100 0.000 1.275 99 I CA -0.304 61.038 61.300 0.071 0.000 1.214 99 I CB -0.129 37.915 38.000 0.074 0.000 1.018 99 I HN -0.070 nan 8.210 nan 0.000 0.439 100 S N 0.769 116.459 115.700 -0.017 0.000 2.687 100 S HA 0.591 5.089 4.470 0.046 0.000 0.283 100 S C -2.476 171.972 174.600 -0.253 0.000 1.170 100 S CA -1.414 56.602 58.200 -0.307 0.000 1.008 100 S CB 0.545 63.216 63.200 -0.882 0.000 1.026 100 S HN -0.044 nan 8.310 nan 0.000 0.541 101 P HA 0.045 nan 4.420 nan 0.000 0.264 101 P C 0.519 177.716 177.300 -0.172 0.000 1.173 101 P CA 0.014 62.985 63.100 -0.216 0.000 0.761 101 P CB 0.385 31.935 31.700 -0.251 0.000 0.794 102 K N 3.094 123.427 120.400 -0.112 0.000 2.103 102 K HA -0.195 4.153 4.320 0.046 0.000 0.207 102 K C 1.307 177.859 176.600 -0.080 0.000 1.048 102 K CA 1.387 57.625 56.287 -0.082 0.000 0.930 102 K CB 0.013 32.476 32.500 -0.060 0.000 0.716 102 K HN 0.207 nan 8.250 nan 0.000 0.444 103 K N 0.516 120.863 120.400 -0.088 0.000 2.432 103 K HA 0.021 4.369 4.320 0.046 0.000 0.196 103 K C 0.297 176.849 176.600 -0.080 0.000 1.038 103 K CA 0.437 56.677 56.287 -0.077 0.000 0.986 103 K CB -0.018 32.439 32.500 -0.073 0.000 0.782 103 K HN 0.229 nan 8.250 nan 0.000 0.485 104 L N 2.150 123.311 121.223 -0.103 0.000 2.283 104 L HA 0.111 4.479 4.340 0.046 0.000 0.287 104 L C 1.048 177.910 176.870 -0.013 0.000 1.073 104 L CA -0.129 54.670 54.840 -0.067 0.000 0.822 104 L CB 0.735 42.702 42.059 -0.155 0.000 1.186 104 L HN 0.080 nan 8.230 nan 0.000 0.436 105 T N -1.484 113.061 114.554 -0.015 0.000 3.058 105 T HA 0.270 4.648 4.350 0.046 0.000 0.278 105 T C 0.521 175.171 174.700 -0.083 0.000 0.974 105 T CA -0.453 61.619 62.100 -0.047 0.000 0.893 105 T CB 0.318 69.130 68.868 -0.093 0.000 1.138 105 T HN 0.261 nan 8.240 nan 0.000 0.529 106 R N 0.758 121.224 120.500 -0.056 0.000 2.599 106 R HA 0.755 5.123 4.340 0.046 0.000 0.295 106 R C -1.673 174.554 176.300 -0.122 0.000 0.963 106 R CA -0.735 55.299 56.100 -0.109 0.000 0.883 106 R CB 2.121 32.366 30.300 -0.092 0.000 1.171 106 R HN 0.124 nan 8.270 nan 0.000 0.450 107 V N 4.605 124.396 119.914 -0.206 0.000 2.407 107 V HA 0.443 4.591 4.120 0.046 0.000 0.291 107 V C -1.178 174.727 176.094 -0.314 0.000 1.018 107 V CA -0.695 61.349 62.300 -0.428 0.000 0.842 107 V CB 1.331 32.811 31.823 -0.570 0.000 0.996 107 V HN 0.618 nan 8.190 nan 0.000 0.426 108 F N 6.021 125.731 119.950 -0.399 0.000 2.402 108 F HA 0.620 5.174 4.527 0.044 0.000 0.355 108 F C -0.389 175.278 175.800 -0.221 0.000 1.123 108 F CA -0.864 57.007 58.000 -0.215 0.000 1.021 108 F CB 0.826 39.753 39.000 -0.123 0.000 1.160 108 F HN 0.433 nan 8.300 nan 0.000 0.451 109 Y N 3.775 123.951 120.300 -0.207 0.000 2.304 109 Y HA 0.449 5.027 4.550 0.047 0.000 0.327 109 Y C 0.809 176.753 175.900 0.073 0.000 1.209 109 Y CA 0.449 58.511 58.100 -0.062 0.000 1.299 109 Y CB 1.252 39.654 38.460 -0.096 0.000 1.249 109 Y HN 0.693 nan 8.280 nan 0.000 0.519 110 S N -0.500 115.419 115.700 0.365 0.000 2.819 110 S HA 0.352 4.849 4.470 0.046 0.000 0.299 110 S C -0.369 174.414 174.600 0.306 0.000 1.192 110 S CA -0.823 57.632 58.200 0.425 0.000 0.847 110 S CB 1.754 65.248 63.200 0.490 0.000 1.224 110 S HN 0.573 nan 8.310 nan 0.000 0.537 111 D N 0.699 121.241 120.400 0.236 0.000 2.392 111 D HA 0.280 4.948 4.640 0.046 0.000 0.206 111 D C 0.401 176.725 176.300 0.040 0.000 1.046 111 D CA 0.936 54.984 54.000 0.081 0.000 0.865 111 D CB 0.883 41.653 40.800 -0.049 0.000 0.969 111 D HN 0.669 nan 8.370 nan 0.000 0.509 112 S N -2.222 113.515 115.700 0.062 0.000 2.607 112 S HA 0.523 5.021 4.470 0.046 0.000 0.273 112 S C 1.072 175.730 174.600 0.098 0.000 1.148 112 S CA -0.333 57.900 58.200 0.054 0.000 0.833 112 S CB 1.523 64.729 63.200 0.010 0.000 1.130 112 S HN -0.077 nan 8.310 nan 0.000 0.470 113 G N 0.541 109.399 108.800 0.096 0.000 2.422 113 G HA2 0.136 4.123 3.960 0.046 0.000 0.218 113 G HA3 0.136 4.123 3.960 0.046 0.000 0.218 113 G C 1.405 176.368 174.900 0.105 0.000 1.140 113 G CA 0.836 46.007 45.100 0.119 0.000 0.775 113 G HN 1.228 nan 8.290 nan 0.000 0.545 114 A N 1.137 124.008 122.820 0.085 0.000 1.902 114 A HA -0.013 4.335 4.320 0.046 0.000 0.217 114 A C 2.144 179.775 177.584 0.078 0.000 1.181 114 A CA 1.867 53.949 52.037 0.074 0.000 0.623 114 A CB -0.350 18.687 19.000 0.062 0.000 0.818 114 A HN 0.445 nan 8.150 nan 0.000 0.443 115 E N -0.127 120.135 120.200 0.103 0.000 2.150 115 E HA -0.037 4.340 4.350 0.046 0.000 0.193 115 E C 2.202 178.906 176.600 0.173 0.000 0.985 115 E CA 0.806 57.310 56.400 0.174 0.000 0.814 115 E CB -0.281 29.590 29.700 0.285 0.000 0.752 115 E HN 0.621 nan 8.360 nan 0.000 0.466 116 A N 1.034 123.946 122.820 0.155 0.000 1.933 116 A HA -0.164 4.184 4.320 0.046 0.000 0.218 116 A C 2.126 179.750 177.584 0.067 0.000 1.175 116 A CA 1.143 53.258 52.037 0.130 0.000 0.628 116 A CB -0.204 18.878 19.000 0.137 0.000 0.814 116 A HN 0.122 nan 8.150 nan 0.000 0.444 117 M N -1.119 118.516 119.600 0.059 0.000 2.236 117 M HA -0.048 4.460 4.480 0.046 0.000 0.266 117 M C 2.048 178.337 176.300 -0.019 0.000 1.070 117 M CA 1.510 56.824 55.300 0.023 0.000 1.137 117 M CB -0.933 31.687 32.600 0.033 0.000 1.378 117 M HN 0.691 nan 8.290 nan 0.000 0.426 118 E N 0.679 120.873 120.200 -0.010 0.000 2.110 118 E HA -0.164 4.214 4.350 0.046 0.000 0.193 118 E C 1.961 178.524 176.600 -0.062 0.000 0.988 118 E CA 1.028 57.399 56.400 -0.049 0.000 0.804 118 E CB 0.014 29.706 29.700 -0.013 0.000 0.745 118 E HN 0.436 nan 8.360 nan 0.000 0.458 119 I N 0.867 121.421 120.570 -0.028 0.000 2.226 119 I HA -0.265 3.932 4.170 0.046 0.000 0.245 119 I C 2.530 178.574 176.117 -0.122 0.000 1.100 119 I CA 1.004 62.267 61.300 -0.063 0.000 1.374 119 I CB -0.300 37.645 38.000 -0.091 0.000 1.057 119 I HN 0.192 nan 8.210 nan 0.000 0.413 120 A N 0.804 123.565 122.820 -0.097 0.000 1.940 120 A HA -0.194 4.153 4.320 0.046 0.000 0.219 120 A C 2.287 179.860 177.584 -0.019 0.000 1.176 120 A CA 1.575 53.562 52.037 -0.083 0.000 0.631 120 A CB -0.853 18.128 19.000 -0.033 0.000 0.814 120 A HN 0.409 nan 8.150 nan 0.000 0.446 121 L N -0.658 120.537 121.223 -0.046 0.000 2.056 121 L HA -0.159 4.208 4.340 0.046 0.000 0.207 121 L C 2.460 179.432 176.870 0.171 0.000 1.078 121 L CA 1.275 56.079 54.840 -0.060 0.000 0.749 121 L CB -0.409 41.397 42.059 -0.423 0.000 0.901 121 L HN 0.298 nan 8.230 nan 0.000 0.433 122 K N -0.137 120.319 120.400 0.094 0.000 2.097 122 K HA -0.104 4.244 4.320 0.046 0.000 0.205 122 K C 2.007 178.852 176.600 0.408 0.000 1.050 122 K CA 1.284 57.709 56.287 0.232 0.000 0.938 122 K CB -0.329 32.175 32.500 0.007 0.000 0.718 122 K HN 0.343 nan 8.250 nan 0.000 0.442 123 M N 0.825 120.475 119.600 0.084 0.000 2.067 123 M HA -0.142 4.365 4.480 0.046 0.000 0.260 123 M C 2.479 178.921 176.300 0.238 0.000 1.069 123 M CA 1.832 57.043 55.300 -0.147 0.000 1.117 123 M CB -0.479 31.815 32.600 -0.509 0.000 1.334 123 M HN 0.201 nan 8.290 nan 0.000 0.407 124 A N -0.235 122.734 122.820 0.248 0.000 1.908 124 A HA -0.215 4.132 4.320 0.046 0.000 0.218 124 A C 2.005 179.900 177.584 0.518 0.000 1.181 124 A CA 1.507 53.748 52.037 0.341 0.000 0.627 124 A CB -1.059 18.209 19.000 0.447 0.000 0.818 124 A HN 0.532 nan 8.150 nan 0.000 0.445 125 F N 0.215 120.455 119.950 0.483 0.000 2.075 125 F HA -0.195 4.358 4.527 0.044 0.000 0.297 125 F C 2.602 178.625 175.800 0.370 0.000 1.113 125 F CA 2.255 60.525 58.000 0.450 0.000 1.218 125 F CB -0.197 39.088 39.000 0.474 0.000 0.984 125 F HN 0.251 nan 8.300 nan 0.000 0.472 126 Q N -1.202 118.989 119.800 0.652 0.000 2.224 126 Q HA -0.230 4.138 4.340 0.046 0.000 0.203 126 Q C 1.973 178.054 176.000 0.135 0.000 0.970 126 Q CA 1.366 57.460 55.803 0.485 0.000 0.865 126 Q CB -0.410 28.782 28.738 0.758 0.000 0.922 126 Q HN 0.637 nan 8.270 nan 0.000 0.445 127 Y N -0.317 120.001 120.300 0.030 0.000 2.097 127 Y HA -0.292 4.288 4.550 0.050 0.000 0.282 127 Y C 1.422 177.080 175.900 -0.403 0.000 1.152 127 Y CA 1.961 59.862 58.100 -0.330 0.000 1.136 127 Y CB -0.611 37.618 38.460 -0.385 0.000 0.975 127 Y HN 0.122 nan 8.280 nan 0.000 0.498 128 W N 0.876 122.083 121.300 -0.155 0.000 2.388 128 W HA -0.100 4.585 4.660 0.042 0.000 0.294 128 W C 2.659 179.008 176.519 -0.284 0.000 1.212 128 W CA 1.399 58.581 57.345 -0.271 0.000 1.271 128 W CB -0.336 29.026 29.460 -0.162 0.000 1.126 128 W HN -0.033 nan 8.180 nan 0.000 0.535 129 K N 0.611 120.991 120.400 -0.034 0.000 2.057 129 K HA -0.203 4.145 4.320 0.046 0.000 0.207 129 K C 1.666 178.194 176.600 -0.120 0.000 1.049 129 K CA 1.718 57.966 56.287 -0.065 0.000 0.931 129 K CB -0.307 32.186 32.500 -0.013 0.000 0.714 129 K HN 0.029 nan 8.250 nan 0.000 0.440 130 N N 1.237 119.801 118.700 -0.228 0.000 2.244 130 N HA -0.136 4.631 4.740 0.046 0.000 0.183 130 N C 1.578 176.902 175.510 -0.311 0.000 1.016 130 N CA 1.380 54.244 53.050 -0.310 0.000 0.866 130 N CB -0.170 37.992 38.487 -0.542 0.000 0.980 130 N HN 0.513 nan 8.380 nan 0.000 0.430 131 I N -3.526 116.812 120.570 -0.387 0.000 3.806 131 I HA 0.380 4.578 4.170 0.046 0.000 0.321 131 I C 0.573 176.598 176.117 -0.154 0.000 1.315 131 I CA -0.094 61.018 61.300 -0.314 0.000 1.148 131 I CB -0.359 37.354 38.000 -0.479 0.000 1.028 131 I HN -0.009 nan 8.210 nan 0.000 0.415 132 G N 3.154 111.885 108.800 -0.114 0.000 2.289 132 G HA2 -0.293 3.694 3.960 0.046 0.000 0.280 132 G HA3 -0.293 3.694 3.960 0.046 0.000 0.280 132 G C 0.117 175.003 174.900 -0.023 0.000 1.089 132 G CA 0.406 45.471 45.100 -0.059 0.000 0.939 132 G HN 0.828 nan 8.290 nan 0.000 0.499 133 K N -0.859 119.542 120.400 0.002 0.000 3.050 133 K HA 0.446 4.793 4.320 0.046 0.000 0.185 133 K C -2.128 174.445 176.600 -0.045 0.000 1.147 133 K CA -1.141 55.144 56.287 -0.002 0.000 0.916 133 K CB 2.078 34.594 32.500 0.027 0.000 1.119 133 K HN 0.063 nan 8.250 nan 0.000 0.605 134 P HA -0.155 nan 4.420 nan 0.000 0.242 134 P C 0.665 177.878 177.300 -0.145 0.000 1.197 134 P CA 0.755 63.788 63.100 -0.113 0.000 0.765 134 P CB 0.359 32.023 31.700 -0.060 0.000 0.936 135 E N 1.271 121.387 120.200 -0.140 0.000 2.208 135 E HA -0.111 4.267 4.350 0.046 0.000 0.193 135 E C 0.341 176.807 176.600 -0.223 0.000 0.988 135 E CA 0.655 56.966 56.400 -0.148 0.000 0.828 135 E CB -0.679 28.945 29.700 -0.127 0.000 0.763 135 E HN 0.262 nan 8.360 nan 0.000 0.478 136 K N 1.970 122.171 120.400 -0.331 0.000 2.166 136 K HA 0.046 4.393 4.320 0.046 0.000 0.273 136 K C 0.644 176.969 176.600 -0.459 0.000 1.095 136 K CA 0.179 56.169 56.287 -0.495 0.000 0.985 136 K CB 0.012 31.932 32.500 -0.967 0.000 1.172 136 K HN 0.356 nan 8.250 nan 0.000 0.401 137 Q N 0.896 120.482 119.800 -0.357 0.000 2.036 137 Q HA 0.178 4.545 4.340 0.046 0.000 0.208 137 Q C -0.474 175.412 176.000 -0.191 0.000 0.770 137 Q CA -0.367 55.258 55.803 -0.298 0.000 0.992 137 Q CB 0.562 29.227 28.738 -0.123 0.000 1.209 137 Q HN 0.172 nan 8.270 nan 0.000 0.445 138 K N 0.589 120.800 120.400 -0.315 0.000 2.221 138 K HA 0.628 4.975 4.320 0.046 0.000 0.243 138 K C -1.253 175.102 176.600 -0.408 0.000 0.968 138 K CA -0.662 55.487 56.287 -0.231 0.000 0.846 138 K CB 1.519 33.953 32.500 -0.109 0.000 1.141 138 K HN -0.092 nan 8.250 nan 0.000 0.434 139 F N 0.797 120.782 119.950 0.058 0.000 2.561 139 F HA 0.495 5.049 4.527 0.044 0.000 0.321 139 F C 0.004 175.874 175.800 0.117 0.000 1.065 139 F CA -0.969 57.093 58.000 0.103 0.000 0.934 139 F CB 1.274 40.332 39.000 0.096 0.000 1.215 139 F HN 0.139 nan 8.300 nan 0.000 0.471 140 I N 2.335 123.102 120.570 0.329 0.000 2.330 140 I HA 0.505 4.702 4.170 0.046 0.000 0.289 140 I C -0.370 175.872 176.117 0.208 0.000 1.001 140 I CA -0.693 60.760 61.300 0.255 0.000 1.193 140 I CB 1.259 39.377 38.000 0.198 0.000 1.345 140 I HN 0.635 nan 8.210 nan 0.000 0.461 141 A N 8.322 131.243 122.820 0.169 0.000 2.274 141 A HA 0.699 5.046 4.320 0.046 0.000 0.309 141 A C -0.124 177.529 177.584 0.116 0.000 1.226 141 A CA -0.592 51.519 52.037 0.123 0.000 0.853 141 A CB 0.530 19.585 19.000 0.092 0.000 1.146 141 A HN 0.605 nan 8.150 nan 0.000 0.518 142 M N 3.545 123.211 119.600 0.109 0.000 2.094 142 M HA 0.240 4.748 4.480 0.046 0.000 0.348 142 M C -0.017 176.335 176.300 0.086 0.000 1.267 142 M CA -0.359 55.008 55.300 0.112 0.000 1.125 142 M CB 0.184 32.865 32.600 0.134 0.000 1.527 142 M HN 0.767 nan 8.290 nan 0.000 0.447 174 Y N 0.347 120.664 120.300 0.029 0.000 2.562 174 Y HA 0.703 5.279 4.550 0.043 0.000 0.345 174 Y C -0.744 175.175 175.900 0.031 0.000 1.045 174 Y CA -1.143 56.951 58.100 -0.010 0.000 1.028 174 Y CB 1.922 40.348 38.460 -0.058 0.000 1.297 174 Y HN 0.485 nan 8.280 nan 0.000 0.463 175 K N 1.723 122.247 120.400 0.205 0.000 2.292 175 K HA 0.844 5.192 4.320 0.046 0.000 0.257 175 K C -1.107 175.565 176.600 0.120 0.000 0.940 175 K CA -0.726 55.644 56.287 0.137 0.000 0.811 175 K CB 2.273 34.834 32.500 0.102 0.000 1.120 175 K HN 0.703 nan 8.250 nan 0.000 0.428 176 A N 3.789 126.676 122.820 0.112 0.000 2.374 176 A HA 0.712 5.059 4.320 0.046 0.000 0.317 176 A C -2.577 175.068 177.584 0.101 0.000 1.094 176 A CA -1.762 50.336 52.037 0.101 0.000 0.765 176 A CB 1.204 20.267 19.000 0.105 0.000 1.268 176 A HN 0.419 nan 8.150 nan 0.000 0.438 177 P HA 0.420 nan 4.420 nan 0.000 0.285 177 P C -0.747 176.590 177.300 0.062 0.000 1.259 177 P CA 0.079 63.221 63.100 0.070 0.000 0.794 177 P CB 0.797 32.530 31.700 0.056 0.000 0.940 178 I N 4.806 125.384 120.570 0.013 0.000 2.499 178 I HA 0.280 4.477 4.170 0.046 0.000 0.296 178 I C -1.966 174.040 176.117 -0.184 0.000 0.992 178 I CA -2.737 58.487 61.300 -0.126 0.000 1.297 178 I CB 1.144 39.103 38.000 -0.068 0.000 1.410 178 I HN 0.139 nan 8.210 nan 0.000 0.507 179 P HA 0.014 nan 4.420 nan 0.000 0.271 179 P C -1.180 176.111 177.300 -0.014 0.000 1.220 179 P CA 0.132 63.117 63.100 -0.192 0.000 0.768 179 P CB 0.205 31.735 31.700 -0.282 0.000 0.848 180 Y N 4.117 124.369 120.300 -0.080 0.000 2.526 180 Y HA 0.205 4.786 4.550 0.051 0.000 0.328 180 Y C 0.666 176.568 175.900 0.003 0.000 0.995 180 Y CA -1.152 56.935 58.100 -0.021 0.000 1.304 180 Y CB 0.444 38.903 38.460 -0.001 0.000 1.096 180 Y HN 0.067 nan 8.280 nan 0.000 0.499 181 V N 6.170 126.181 119.914 0.162 0.000 2.548 181 V HA -0.290 3.858 4.120 0.046 0.000 0.249 181 V C 1.905 177.999 176.094 0.001 0.000 1.055 181 V CA 2.119 64.448 62.300 0.048 0.000 1.065 181 V CB -1.076 30.789 31.823 0.070 0.000 0.681 181 V HN 0.856 nan 8.190 nan 0.000 0.462 182 Y N 2.797 123.021 120.300 -0.128 0.000 2.053 182 Y HA -0.211 4.366 4.550 0.045 0.000 0.277 182 Y C 1.623 177.330 175.900 -0.322 0.000 1.159 182 Y CA 1.455 59.444 58.100 -0.186 0.000 1.125 182 Y CB 0.219 38.629 38.460 -0.082 0.000 0.969 182 Y HN 0.227 nan 8.280 nan 0.000 0.492 183 R N 1.567 121.569 120.500 -0.828 0.000 2.275 183 R HA 0.420 4.788 4.340 0.046 0.000 0.326 183 R C -1.236 174.791 176.300 -0.455 0.000 0.973 183 R CA 0.029 55.710 56.100 -0.698 0.000 0.854 183 R CB 1.029 30.931 30.300 -0.664 0.000 1.156 183 R HN 0.234 nan 8.270 nan 0.000 0.487 184 S N 1.431 116.962 115.700 -0.283 0.000 2.605 184 S HA 0.046 4.543 4.470 0.046 0.000 0.324 184 S C 0.205 174.729 174.600 -0.125 0.000 0.978 184 S CA -0.709 57.391 58.200 -0.167 0.000 0.864 184 S CB 1.127 64.243 63.200 -0.141 0.000 1.095 184 S HN 0.653 nan 8.310 nan 0.000 0.460 185 E N 2.288 122.436 120.200 -0.087 0.000 2.086 185 E HA -0.186 4.192 4.350 0.046 0.000 0.200 185 E C 1.999 178.565 176.600 -0.057 0.000 1.012 185 E CA 2.181 58.540 56.400 -0.068 0.000 0.812 185 E CB -0.097 29.576 29.700 -0.046 0.000 0.743 185 E HN 0.855 nan 8.360 nan 0.000 0.453 186 S N -1.263 114.411 115.700 -0.044 0.000 2.406 186 S HA 0.065 4.563 4.470 0.046 0.000 0.224 186 S C 1.765 176.348 174.600 -0.029 0.000 1.030 186 S CA 0.636 58.819 58.200 -0.030 0.000 0.958 186 S CB 0.274 63.463 63.200 -0.018 0.000 0.811 186 S HN 0.423 nan 8.310 nan 0.000 0.489 187 G N 1.140 109.918 108.800 -0.036 0.000 2.160 187 G HA2 -0.243 3.744 3.960 0.046 0.000 0.251 187 G HA3 -0.243 3.744 3.960 0.046 0.000 0.251 187 G C -0.368 174.532 174.900 0.000 0.000 1.008 187 G CA 0.337 45.425 45.100 -0.021 0.000 0.724 187 G HN 0.727 nan 8.290 nan 0.000 0.514 188 D N -0.682 119.718 120.400 -0.001 0.000 2.344 188 D HA 0.581 5.249 4.640 0.046 0.000 0.239 188 D C -0.447 175.861 176.300 0.014 0.000 1.064 188 D CA -2.104 51.901 54.000 0.008 0.000 0.829 188 D CB 1.602 42.406 40.800 0.006 0.000 1.129 188 D HN -0.015 nan 8.370 nan 0.000 0.506 189 P HA -0.163 nan 4.420 nan 0.000 0.214 189 P C 0.561 177.878 177.300 0.030 0.000 1.169 189 P CA 1.135 64.250 63.100 0.026 0.000 0.908 189 P CB 0.259 31.977 31.700 0.029 0.000 0.791 190 D N -0.653 119.765 120.400 0.031 0.000 2.097 190 D HA -0.151 4.517 4.640 0.046 0.000 0.195 190 D C 1.957 178.278 176.300 0.035 0.000 0.989 190 D CA 1.069 55.091 54.000 0.037 0.000 0.827 190 D CB -0.686 40.133 40.800 0.031 0.000 0.966 190 D HN 0.345 nan 8.370 nan 0.000 0.456 191 E N -0.101 120.113 120.200 0.023 0.000 2.085 191 E HA -0.152 4.226 4.350 0.046 0.000 0.194 191 E C 2.273 178.885 176.600 0.021 0.000 0.994 191 E CA 0.806 57.218 56.400 0.020 0.000 0.801 191 E CB -0.115 29.590 29.700 0.009 0.000 0.743 191 E HN 0.274 nan 8.360 nan 0.000 0.453 192 C N 0.600 119.908 119.300 0.014 0.000 2.453 192 C HA -0.094 4.393 4.460 0.046 0.000 0.277 192 C C 2.732 177.730 174.990 0.012 0.000 1.262 192 C CA 0.545 59.565 59.018 0.003 0.000 1.718 192 C CB -0.903 26.830 27.740 -0.011 0.000 2.031 192 C HN 0.440 nan 8.230 nan 0.000 0.480 193 R N 1.330 121.853 120.500 0.037 0.000 2.103 193 R HA -0.188 4.180 4.340 0.046 0.000 0.234 193 R C 1.679 178.070 176.300 0.152 0.000 1.132 193 R CA 2.567 58.738 56.100 0.119 0.000 0.925 193 R CB -0.656 29.729 30.300 0.142 0.000 0.842 193 R HN 0.465 nan 8.270 nan 0.000 0.430 194 D N -0.064 120.395 120.400 0.098 0.000 2.178 194 D HA -0.190 4.478 4.640 0.046 0.000 0.201 194 D C 1.964 178.308 176.300 0.074 0.000 0.980 194 D CA 1.302 55.351 54.000 0.082 0.000 0.842 194 D CB -0.294 40.538 40.800 0.054 0.000 0.948 194 D HN 0.374 nan 8.370 nan 0.000 0.472 195 Q N 0.584 120.420 119.800 0.060 0.000 2.083 195 Q HA -0.074 4.294 4.340 0.046 0.000 0.198 195 Q C 2.050 178.087 176.000 0.062 0.000 0.969 195 Q CA 1.482 57.312 55.803 0.047 0.000 0.838 195 Q CB -0.683 28.072 28.738 0.028 0.000 0.900 195 Q HN 0.221 nan 8.270 nan 0.000 0.436 196 C N 0.049 119.397 119.300 0.080 0.000 2.432 196 C HA -0.043 4.445 4.460 0.046 0.000 0.277 196 C C 2.585 177.682 174.990 0.177 0.000 1.249 196 C CA 0.717 59.806 59.018 0.118 0.000 1.725 196 C CB -1.201 26.591 27.740 0.088 0.000 2.028 196 C HN 0.590 nan 8.230 nan 0.000 0.477 197 L N 0.188 121.537 121.223 0.210 0.000 2.042 197 L HA -0.203 4.165 4.340 0.046 0.000 0.210 197 L C 2.822 179.736 176.870 0.073 0.000 1.076 197 L CA 1.561 56.485 54.840 0.140 0.000 0.749 197 L CB -0.661 41.463 42.059 0.109 0.000 0.893 197 L HN 0.353 nan 8.230 nan 0.000 0.432 198 R N 0.065 120.603 120.500 0.063 0.000 2.096 198 R HA -0.204 4.164 4.340 0.046 0.000 0.235 198 R C 2.210 178.523 176.300 0.021 0.000 1.127 198 R CA 1.484 57.605 56.100 0.036 0.000 0.968 198 R CB -0.020 30.299 30.300 0.033 0.000 0.861 198 R HN 0.310 nan 8.270 nan 0.000 0.440 199 E N 0.092 120.313 120.200 0.035 0.000 2.072 199 E HA -0.165 4.212 4.350 0.046 0.000 0.191 199 E C 1.893 178.499 176.600 0.010 0.000 0.985 199 E CA 0.791 57.206 56.400 0.025 0.000 0.801 199 E CB -0.001 29.725 29.700 0.042 0.000 0.750 199 E HN 0.287 nan 8.360 nan 0.000 0.452 200 L N 0.258 121.497 121.223 0.026 0.000 1.970 200 L HA -0.216 4.151 4.340 0.046 0.000 0.212 200 L C 2.442 179.261 176.870 -0.086 0.000 1.071 200 L CA 1.577 56.414 54.840 -0.004 0.000 0.751 200 L CB -0.551 41.524 42.059 0.026 0.000 0.889 200 L HN 0.238 nan 8.230 nan 0.000 0.432 201 A N -0.932 121.847 122.820 -0.069 0.000 1.927 201 A HA -0.289 4.058 4.320 0.046 0.000 0.220 201 A C 2.100 179.575 177.584 -0.181 0.000 1.185 201 A CA 1.809 53.778 52.037 -0.113 0.000 0.639 201 A CB -0.543 18.452 19.000 -0.008 0.000 0.820 201 A HN 0.584 nan 8.150 nan 0.000 0.451 202 Q N -1.003 118.733 119.800 -0.107 0.000 2.172 202 Q HA -0.026 4.341 4.340 0.046 0.000 0.200 202 Q C 2.173 178.086 176.000 -0.145 0.000 0.964 202 Q CA 1.085 56.825 55.803 -0.104 0.000 0.855 202 Q CB -0.254 28.452 28.738 -0.053 0.000 0.918 202 Q HN 0.782 nan 8.270 nan 0.000 0.444 203 L N 0.174 121.315 121.223 -0.136 0.000 2.056 203 L HA -0.185 4.183 4.340 0.046 0.000 0.207 203 L C 1.938 178.689 176.870 -0.199 0.000 1.078 203 L CA 0.666 55.431 54.840 -0.125 0.000 0.749 203 L CB -0.132 41.876 42.059 -0.085 0.000 0.901 203 L HN 0.169 nan 8.230 nan 0.000 0.433 204 L N 0.314 121.337 121.223 -0.333 0.000 1.955 204 L HA -0.255 4.112 4.340 0.046 0.000 0.213 204 L C 2.579 179.166 176.870 -0.472 0.000 1.072 204 L CA 1.819 56.339 54.840 -0.533 0.000 0.755 204 L CB -1.460 39.909 42.059 -1.149 0.000 0.888 204 L HN 0.306 nan 8.230 nan 0.000 0.432 205 E N 0.504 120.352 120.200 -0.586 0.000 2.164 205 E HA -0.288 4.089 4.350 0.046 0.000 0.206 205 E C 1.912 178.521 176.600 0.016 0.000 1.032 205 E CA 2.037 58.345 56.400 -0.153 0.000 0.832 205 E CB -0.110 29.544 29.700 -0.078 0.000 0.742 205 E HN 0.683 nan 8.360 nan 0.000 0.460 206 E N -2.493 117.620 120.200 -0.146 0.000 2.501 206 E HA -0.013 4.364 4.350 0.046 0.000 0.201 206 E C 0.651 176.941 176.600 -0.517 0.000 1.016 206 E CA 0.025 56.254 56.400 -0.285 0.000 0.920 206 E CB 0.177 29.653 29.700 -0.374 0.000 1.023 206 E HN 0.281 nan 8.360 nan 0.000 0.474 207 H N -0.405 118.590 119.070 -0.125 0.000 3.680 207 H HA 0.031 4.614 4.556 0.045 0.000 0.260 207 H C 1.484 176.715 175.328 -0.162 0.000 1.183 207 H CA 0.591 56.514 56.048 -0.208 0.000 1.159 207 H CB 0.128 29.590 29.762 -0.499 0.000 1.567 207 H HN 0.376 nan 8.280 nan 0.000 0.648 208 H N 1.186 120.225 119.070 -0.051 0.000 2.422 208 H HA -0.050 4.533 4.556 0.045 0.000 0.298 208 H C 0.916 176.199 175.328 -0.075 0.000 1.098 208 H CA 1.156 57.179 56.048 -0.041 0.000 1.315 208 H CB -0.118 29.681 29.762 0.061 0.000 1.382 208 H HN 0.337 nan 8.280 nan 0.000 0.523 209 E N 0.553 120.353 120.200 -0.667 0.000 2.478 209 E HA -0.056 4.322 4.350 0.046 0.000 0.198 209 E C 1.155 177.571 176.600 -0.307 0.000 1.046 209 E CA 0.268 56.377 56.400 -0.486 0.000 0.870 209 E CB 0.203 29.615 29.700 -0.479 0.000 0.818 209 E HN 0.664 nan 8.360 nan 0.000 0.527 210 E N -0.103 119.971 120.200 -0.210 0.000 2.526 210 E HA 0.156 4.534 4.350 0.046 0.000 0.208 210 E C -0.206 176.298 176.600 -0.160 0.000 0.997 210 E CA -0.128 56.186 56.400 -0.143 0.000 0.961 210 E CB 0.771 30.468 29.700 -0.006 0.000 1.030 210 E HN 0.126 nan 8.360 nan 0.000 0.483 211 I N 0.732 121.187 120.570 -0.192 0.000 2.339 211 I HA 0.218 4.415 4.170 0.046 0.000 0.290 211 I C 0.955 176.865 176.117 -0.346 0.000 0.994 211 I CA -0.376 60.817 61.300 -0.179 0.000 1.191 211 I CB 1.747 39.736 38.000 -0.018 0.000 1.343 211 I HN -0.017 nan 8.210 nan 0.000 0.458 212 A N 5.308 127.876 122.820 -0.421 0.000 1.898 212 A HA 0.542 4.890 4.320 0.046 0.000 0.214 212 A C 0.986 178.660 177.584 0.149 0.000 1.183 212 A CA 1.246 53.123 52.037 -0.267 0.000 0.622 212 A CB 0.074 18.874 19.000 -0.334 0.000 0.824 212 A HN 0.811 nan 8.150 nan 0.000 0.444 213 A N -2.132 120.724 122.820 0.061 0.000 2.586 213 A HA 0.620 4.968 4.320 0.046 0.000 0.290 213 A C -1.470 176.289 177.584 0.292 0.000 1.086 213 A CA -0.282 51.925 52.037 0.282 0.000 0.665 213 A CB 0.350 19.626 19.000 0.459 0.000 1.279 213 A HN 0.900 nan 8.150 nan 0.000 0.423 214 L N 0.404 121.775 121.223 0.246 0.000 2.386 214 L HA 0.825 5.192 4.340 0.046 0.000 0.271 214 L C -0.804 176.171 176.870 0.175 0.000 0.993 214 L CA -0.223 54.738 54.840 0.202 0.000 0.819 214 L CB 2.174 44.314 42.059 0.136 0.000 1.294 214 L HN 0.637 nan 8.230 nan 0.000 0.414 215 S N 5.613 121.407 115.700 0.158 0.000 2.473 215 S HA 0.727 5.224 4.470 0.046 0.000 0.307 215 S C -0.914 173.744 174.600 0.096 0.000 1.094 215 S CA -0.479 57.787 58.200 0.110 0.000 1.070 215 S CB 1.428 64.678 63.200 0.083 0.000 1.019 215 S HN 0.599 nan 8.310 nan 0.000 0.480 216 I N 2.038 122.657 120.570 0.082 0.000 2.722 216 I HA 0.319 4.517 4.170 0.046 0.000 0.292 216 I C -0.817 175.346 176.117 0.076 0.000 1.267 216 I CA -0.603 60.749 61.300 0.088 0.000 1.036 216 I CB 1.818 39.877 38.000 0.098 0.000 1.281 216 I HN 0.542 nan 8.210 nan 0.000 0.423 217 E N 3.136 123.383 120.200 0.078 0.000 2.404 217 E HA 0.077 4.454 4.350 0.046 0.000 0.261 217 E C -0.532 176.112 176.600 0.074 0.000 1.074 217 E CA 0.008 56.450 56.400 0.071 0.000 0.917 217 E CB 0.919 30.654 29.700 0.058 0.000 0.965 217 E HN 0.397 nan 8.360 nan 0.000 0.433 218 S N 3.326 119.066 115.700 0.066 0.000 2.415 218 S HA 0.152 4.650 4.470 0.046 0.000 0.313 218 S C 0.628 175.270 174.600 0.070 0.000 1.067 218 S CA -0.352 57.888 58.200 0.067 0.000 1.099 218 S CB -0.063 63.175 63.200 0.064 0.000 0.991 218 S HN 0.612 nan 8.310 nan 0.000 0.491 219 M N 2.871 122.517 119.600 0.077 0.000 2.836 219 M HA -0.185 4.323 4.480 0.046 0.000 0.158 219 M C -0.114 176.197 176.300 0.017 0.000 0.682 219 M CA 1.534 56.866 55.300 0.054 0.000 0.605 219 M CB -2.300 30.319 32.600 0.032 0.000 2.208 219 M HN 0.438 nan 8.290 nan 0.000 0.264 220 V N 1.731 121.647 119.914 0.003 0.000 2.444 220 V HA 0.334 4.482 4.120 0.046 0.000 0.294 220 V C 0.363 176.437 176.094 -0.034 0.000 1.022 220 V CA -0.641 61.638 62.300 -0.034 0.000 0.850 220 V CB 1.843 33.624 31.823 -0.070 0.000 0.992 220 V HN 0.292 nan 8.190 nan 0.000 0.426 221 Q N 2.707 122.478 119.800 -0.049 0.000 2.325 221 Q HA 0.234 4.602 4.340 0.046 0.000 0.256 221 Q C 1.244 177.192 176.000 -0.087 0.000 1.142 221 Q CA 0.396 56.166 55.803 -0.055 0.000 0.902 221 Q CB 1.264 29.954 28.738 -0.081 0.000 1.350 221 Q HN 0.996 nan 8.270 nan 0.000 0.449 222 G N 2.012 110.769 108.800 -0.072 0.000 2.547 222 G HA2 -0.206 3.782 3.960 0.046 0.000 0.214 222 G HA3 -0.206 3.782 3.960 0.046 0.000 0.214 222 G C 1.220 176.078 174.900 -0.069 0.000 1.254 222 G CA 0.709 45.730 45.100 -0.131 0.000 0.817 222 G HN 0.660 nan 8.290 nan 0.000 0.551 223 A N 0.336 123.171 122.820 0.025 0.000 2.019 223 A HA 0.068 4.416 4.320 0.046 0.000 0.219 223 A C 2.469 180.053 177.584 -0.001 0.000 1.164 223 A CA 2.087 54.151 52.037 0.045 0.000 0.644 223 A CB -0.412 18.613 19.000 0.041 0.000 0.805 223 A HN 0.295 nan 8.150 nan 0.000 0.449 224 S N -1.515 114.165 115.700 -0.033 0.000 2.607 224 S HA 0.345 4.842 4.470 0.046 0.000 0.224 224 S C 1.132 175.663 174.600 -0.115 0.000 0.969 224 S CA 0.812 58.972 58.200 -0.067 0.000 0.927 224 S CB 0.027 63.174 63.200 -0.089 0.000 0.772 224 S HN 1.539 nan 8.310 nan 0.000 0.533 225 G N 1.285 110.028 108.800 -0.095 0.000 2.157 225 G HA2 -0.142 3.845 3.960 0.046 0.000 0.114 225 G HA3 -0.142 3.845 3.960 0.046 0.000 0.114 225 G C 0.164 174.998 174.900 -0.110 0.000 1.041 225 G CA -0.452 44.593 45.100 -0.090 0.000 0.714 225 G HN 0.172 nan 8.290 nan 0.000 0.492 226 M N -0.844 118.677 119.600 -0.132 0.000 2.253 226 M HA -0.155 4.353 4.480 0.046 0.000 0.195 226 M C 0.333 176.567 176.300 -0.110 0.000 0.512 226 M CA 0.734 55.951 55.300 -0.139 0.000 0.442 226 M CB -2.165 30.354 32.600 -0.136 0.000 1.189 226 M HN 0.478 nan 8.290 nan 0.000 0.923 227 I N 0.282 120.773 120.570 -0.131 0.000 2.301 227 I HA 0.269 4.467 4.170 0.046 0.000 0.292 227 I C 0.711 176.786 176.117 -0.069 0.000 1.046 227 I CA -0.720 60.511 61.300 -0.114 0.000 1.282 227 I CB 1.007 38.866 38.000 -0.235 0.000 1.409 227 I HN -0.027 nan 8.210 nan 0.000 0.484 228 V N 7.434 127.326 119.914 -0.036 0.000 2.530 228 V HA 0.200 4.348 4.120 0.046 0.000 0.282 228 V C 0.616 176.700 176.094 -0.017 0.000 1.048 228 V CA -0.446 61.835 62.300 -0.032 0.000 0.997 228 V CB 1.124 32.926 31.823 -0.034 0.000 0.987 228 V HN 0.673 nan 8.190 nan 0.000 0.477 229 M N 7.683 127.280 119.600 -0.006 0.000 2.245 229 M HA 0.242 4.750 4.480 0.046 0.000 0.344 229 M C -2.049 174.270 176.300 0.031 0.000 1.170 229 M CA -1.188 54.120 55.300 0.013 0.000 1.135 229 M CB 0.516 33.192 32.600 0.127 0.000 1.574 229 M HN 0.436 nan 8.290 nan 0.000 0.452 230 P HA 0.098 nan 4.420 nan 0.000 0.274 230 P C -1.052 176.303 177.300 0.091 0.000 1.231 230 P CA -0.193 62.936 63.100 0.049 0.000 0.790 230 P CB 0.371 32.093 31.700 0.037 0.000 0.951 231 E N 0.403 120.641 120.200 0.063 0.000 2.452 231 E HA 0.225 4.602 4.350 0.046 0.000 0.261 231 E C 1.186 177.837 176.600 0.085 0.000 0.987 231 E CA 1.017 57.456 56.400 0.065 0.000 0.926 231 E CB -0.296 29.429 29.700 0.041 0.000 0.934 231 E HN 0.809 nan 8.360 nan 0.000 0.452 232 G N 2.379 111.228 108.800 0.081 0.000 2.217 232 G HA2 -0.394 3.593 3.960 0.046 0.000 0.246 232 G HA3 -0.394 3.593 3.960 0.046 0.000 0.246 232 G C 0.543 175.494 174.900 0.084 0.000 0.990 232 G CA 0.532 45.673 45.100 0.069 0.000 0.627 232 G HN 0.700 nan 8.290 nan 0.000 0.522 233 Y N 0.743 121.056 120.300 0.022 0.000 2.153 233 Y HA 0.277 4.839 4.550 0.019 0.000 0.289 233 Y C 2.644 178.560 175.900 0.027 0.000 1.127 233 Y CA 2.009 60.124 58.100 0.025 0.000 1.131 233 Y CB -0.225 38.251 38.460 0.027 0.000 0.995 233 Y HN 0.240 nan 8.280 nan 0.000 0.505 234 L N -0.054 121.101 121.223 -0.113 0.000 2.027 234 L HA -0.174 4.194 4.340 0.046 0.000 0.206 234 L C 2.587 179.368 176.870 -0.149 0.000 1.074 234 L CA 1.629 56.370 54.840 -0.165 0.000 0.745 234 L CB -0.964 41.102 42.059 0.012 0.000 0.898 234 L HN 0.455 nan 8.230 nan 0.000 0.433 235 A N -0.302 122.473 122.820 -0.074 0.000 2.024 235 A HA -0.154 4.194 4.320 0.046 0.000 0.220 235 A C 2.233 179.768 177.584 -0.081 0.000 1.164 235 A CA 1.624 53.628 52.037 -0.056 0.000 0.643 235 A CB -0.993 17.994 19.000 -0.021 0.000 0.806 235 A HN 0.525 nan 8.150 nan 0.000 0.451 236 G N -0.843 107.882 108.800 -0.124 0.000 2.421 236 G HA2 -0.015 3.972 3.960 0.046 0.000 0.217 236 G HA3 -0.015 3.972 3.960 0.046 0.000 0.217 236 G C 1.578 176.379 174.900 -0.165 0.000 1.143 236 G CA 1.250 46.274 45.100 -0.127 0.000 0.784 236 G HN 0.866 nan 8.290 nan 0.000 0.541 237 V N 0.590 120.335 119.914 -0.282 0.000 2.591 237 V HA 0.075 4.222 4.120 0.046 0.000 0.249 237 V C 2.626 178.665 176.094 -0.092 0.000 1.053 237 V CA 2.001 64.175 62.300 -0.209 0.000 1.068 237 V CB -0.266 31.375 31.823 -0.303 0.000 0.689 237 V HN 0.303 nan 8.190 nan 0.000 0.462 238 R N 1.424 121.872 120.500 -0.087 0.000 2.094 238 R HA -0.230 4.138 4.340 0.046 0.000 0.239 238 R C 2.330 178.619 176.300 -0.018 0.000 1.137 238 R CA 2.687 58.762 56.100 -0.041 0.000 0.943 238 R CB -1.094 29.179 30.300 -0.045 0.000 0.850 238 R HN 0.769 nan 8.270 nan 0.000 0.433 239 E N 0.129 120.313 120.200 -0.027 0.000 2.038 239 E HA -0.225 4.152 4.350 0.046 0.000 0.195 239 E C 2.011 178.622 176.600 0.019 0.000 1.000 239 E CA 1.870 58.264 56.400 -0.011 0.000 0.803 239 E CB -0.247 29.442 29.700 -0.018 0.000 0.750 239 E HN 0.482 nan 8.360 nan 0.000 0.448 240 L N 0.493 121.738 121.223 0.037 0.000 2.079 240 L HA -0.248 4.120 4.340 0.046 0.000 0.210 240 L C 2.885 179.863 176.870 0.179 0.000 1.081 240 L CA 1.118 56.034 54.840 0.126 0.000 0.752 240 L CB -0.549 41.560 42.059 0.084 0.000 0.896 240 L HN 0.427 nan 8.230 nan 0.000 0.433 241 C N -0.564 118.795 119.300 0.099 0.000 2.436 241 C HA -0.172 4.316 4.460 0.046 0.000 0.277 241 C C 2.982 178.042 174.990 0.116 0.000 1.241 241 C CA 1.482 60.568 59.018 0.114 0.000 1.721 241 C CB -0.844 26.942 27.740 0.076 0.000 2.043 241 C HN 0.518 nan 8.230 nan 0.000 0.472 242 T N 0.364 114.958 114.554 0.067 0.000 2.720 242 T HA -0.181 4.196 4.350 0.046 0.000 0.268 242 T C 1.743 176.453 174.700 0.016 0.000 1.037 242 T CA 2.227 64.354 62.100 0.044 0.000 1.144 242 T CB -0.483 68.393 68.868 0.013 0.000 0.864 242 T HN 0.606 nan 8.240 nan 0.000 0.444 243 T N 0.306 114.848 114.554 -0.019 0.000 2.867 243 T HA -0.042 4.335 4.350 0.046 0.000 0.268 243 T C 1.025 175.523 174.700 -0.336 0.000 1.057 243 T CA 0.984 62.976 62.100 -0.180 0.000 1.136 243 T CB -0.259 68.476 68.868 -0.221 0.000 0.874 243 T HN 0.487 nan 8.240 nan 0.000 0.466 244 Y N 1.026 121.296 120.300 -0.051 0.000 2.555 244 Y HA 0.204 4.780 4.550 0.044 0.000 0.259 244 Y C 0.249 176.170 175.900 0.035 0.000 1.179 244 Y CA -0.918 57.131 58.100 -0.085 0.000 1.230 244 Y CB 0.099 38.489 38.460 -0.117 0.000 1.146 244 Y HN 0.073 nan 8.280 nan 0.000 0.526 245 D N 0.333 120.827 120.400 0.158 0.000 2.689 245 D HA -0.144 4.524 4.640 0.046 0.000 0.237 245 D C -0.923 175.519 176.300 0.236 0.000 1.148 245 D CA 0.518 54.647 54.000 0.216 0.000 0.656 245 D CB -1.309 39.602 40.800 0.185 0.000 1.050 245 D HN 0.029 nan 8.370 nan 0.000 0.426 246 V N 0.939 120.998 119.914 0.241 0.000 2.487 246 V HA 0.356 4.503 4.120 0.046 0.000 0.298 246 V C 0.846 177.096 176.094 0.259 0.000 1.028 246 V CA -0.892 61.546 62.300 0.231 0.000 0.860 246 V CB 2.053 33.968 31.823 0.154 0.000 0.991 246 V HN 0.088 nan 8.190 nan 0.000 0.427 247 L N 4.742 126.160 121.223 0.325 0.000 2.426 247 L HA 0.417 4.785 4.340 0.046 0.000 0.271 247 L C 0.171 177.125 176.870 0.141 0.000 1.169 247 L CA 0.254 55.207 54.840 0.188 0.000 0.836 247 L CB 0.571 42.705 42.059 0.126 0.000 1.112 247 L HN 0.612 nan 8.230 nan 0.000 0.465 248 M N 4.502 124.147 119.600 0.075 0.000 2.088 248 M HA 0.447 4.954 4.480 0.046 0.000 0.346 248 M C -0.968 175.356 176.300 0.041 0.000 1.111 248 M CA -0.361 54.976 55.300 0.061 0.000 1.017 248 M CB 0.730 33.347 32.600 0.029 0.000 1.568 248 M HN 0.452 nan 8.290 nan 0.000 0.445 249 I N 5.717 126.327 120.570 0.066 0.000 2.304 249 I HA 0.279 4.477 4.170 0.046 0.000 0.291 249 I C -0.695 175.442 176.117 0.035 0.000 1.018 249 I CA -0.754 60.574 61.300 0.047 0.000 1.260 249 I CB 1.361 39.404 38.000 0.071 0.000 1.390 249 I HN 0.367 nan 8.210 nan 0.000 0.475 250 V N 5.364 125.282 119.914 0.008 0.000 2.370 250 V HA 0.179 4.327 4.120 0.046 0.000 0.279 250 V C -0.076 176.030 176.094 0.020 0.000 1.029 250 V CA -0.558 61.746 62.300 0.006 0.000 0.870 250 V CB 1.531 33.335 31.823 -0.032 0.000 0.984 250 V HN 0.601 nan 8.190 nan 0.000 0.451 251 D N 4.151 124.578 120.400 0.046 0.000 2.339 251 D HA 0.194 4.861 4.640 0.046 0.000 0.241 251 D C 0.549 176.898 176.300 0.082 0.000 1.183 251 D CA -0.091 53.950 54.000 0.068 0.000 0.859 251 D CB 1.162 42.008 40.800 0.075 0.000 1.067 251 D HN 0.552 nan 8.370 nan 0.000 0.484 252 E N 2.935 123.196 120.200 0.101 0.000 2.558 252 E HA 0.058 4.436 4.350 0.046 0.000 0.205 252 E C 1.559 178.282 176.600 0.204 0.000 1.006 252 E CA -0.020 56.463 56.400 0.138 0.000 0.961 252 E CB 0.979 30.756 29.700 0.128 0.000 1.044 252 E HN 0.335 nan 8.360 nan 0.000 0.465 253 V N 0.968 121.003 119.914 0.200 0.000 2.343 253 V HA -0.253 3.894 4.120 0.046 0.000 0.247 253 V C 2.366 178.629 176.094 0.281 0.000 1.051 253 V CA 2.296 64.742 62.300 0.242 0.000 1.036 253 V CB -0.482 31.460 31.823 0.198 0.000 0.654 253 V HN 0.296 nan 8.190 nan 0.000 0.451 254 A N 0.339 123.323 122.820 0.272 0.000 1.970 254 A HA -0.111 4.236 4.320 0.046 0.000 0.216 254 A C 2.349 180.057 177.584 0.207 0.000 1.170 254 A CA 1.889 54.130 52.037 0.339 0.000 0.645 254 A CB -0.552 18.596 19.000 0.247 0.000 0.816 254 A HN 0.617 nan 8.150 nan 0.000 0.447 255 T N -3.180 111.465 114.554 0.152 0.000 3.037 255 T HA 0.353 4.730 4.350 0.046 0.000 0.251 255 T C 1.134 175.893 174.700 0.099 0.000 1.079 255 T CA 0.459 62.620 62.100 0.102 0.000 1.067 255 T CB -0.291 68.627 68.868 0.082 0.000 0.948 255 T HN 0.401 nan 8.240 nan 0.000 0.496 256 G N 0.705 109.586 108.800 0.135 0.000 2.667 256 G HA2 0.406 4.393 3.960 0.046 0.000 0.250 256 G HA3 0.406 4.393 3.960 0.046 0.000 0.250 256 G C -0.380 174.456 174.900 -0.107 0.000 1.212 256 G CA -0.857 44.210 45.100 -0.054 0.000 0.874 256 G HN 0.390 nan 8.290 nan 0.000 0.561 257 F N -0.816 118.875 119.950 -0.432 0.000 2.797 257 F HA -0.190 4.372 4.527 0.059 0.000 0.273 257 F C 1.732 177.536 175.800 0.006 0.000 1.020 257 F CA 1.394 59.156 58.000 -0.397 0.000 0.961 257 F CB -1.527 37.280 39.000 -0.322 0.000 1.020 257 F HN 1.593 nan 8.300 nan 0.000 0.840 258 G N -0.695 108.127 108.800 0.038 0.000 2.199 258 G HA2 -0.438 3.549 3.960 0.046 0.000 0.254 258 G HA3 -0.438 3.549 3.960 0.046 0.000 0.254 258 G C 1.004 175.904 174.900 -0.000 0.000 0.982 258 G CA 0.608 45.776 45.100 0.113 0.000 0.632 258 G HN 0.716 nan 8.290 nan 0.000 0.529 259 R N 1.483 122.005 120.500 0.037 0.000 2.096 259 R HA -0.012 4.355 4.340 0.046 0.000 0.235 259 R C 2.515 178.829 176.300 0.022 0.000 1.127 259 R CA 2.823 58.946 56.100 0.038 0.000 0.968 259 R CB -0.796 29.553 30.300 0.083 0.000 0.861 259 R HN 0.738 nan 8.270 nan 0.000 0.440 260 T N -4.023 110.560 114.554 0.049 0.000 3.145 260 T HA 0.335 4.713 4.350 0.046 0.000 0.255 260 T C 1.104 175.905 174.700 0.169 0.000 1.039 260 T CA 0.136 62.303 62.100 0.113 0.000 0.928 260 T CB 0.414 69.399 68.868 0.195 0.000 1.029 260 T HN 0.397 nan 8.240 nan 0.000 0.554 261 G N 1.061 109.875 108.800 0.023 0.000 2.176 261 G HA2 -0.181 3.807 3.960 0.046 0.000 0.253 261 G HA3 -0.181 3.807 3.960 0.046 0.000 0.253 261 G C -0.090 174.776 174.900 -0.055 0.000 0.979 261 G CA -0.027 45.062 45.100 -0.020 0.000 0.641 261 G HN 0.604 nan 8.290 nan 0.000 0.530 262 K N -1.054 119.295 120.400 -0.085 0.000 2.395 262 K HA 0.671 5.019 4.320 0.046 0.000 0.247 262 K C 0.951 177.448 176.600 -0.172 0.000 0.973 262 K CA -0.857 55.315 56.287 -0.192 0.000 0.828 262 K CB 1.370 33.632 32.500 -0.398 0.000 1.272 262 K HN 0.046 nan 8.250 nan 0.000 0.439 263 M N 0.593 120.060 119.600 -0.223 0.000 2.086 263 M HA 0.043 4.551 4.480 0.046 0.000 0.261 263 M C -0.414 175.397 176.300 -0.816 0.000 1.067 263 M CA 1.906 56.942 55.300 -0.439 0.000 1.116 263 M CB 0.044 32.395 32.600 -0.416 0.000 1.348 263 M HN 0.425 nan 8.290 nan 0.000 0.407 264 F N -1.292 118.514 119.950 -0.240 0.000 2.532 264 F HA 0.573 5.110 4.527 0.015 0.000 0.321 264 F C 1.018 176.728 175.800 -0.150 0.000 1.089 264 F CA -0.647 57.209 58.000 -0.240 0.000 0.926 264 F CB 1.017 39.830 39.000 -0.311 0.000 1.168 264 F HN 0.039 nan 8.300 nan 0.000 0.459 265 A N 0.677 123.572 122.820 0.124 0.000 2.070 265 A HA -0.161 4.187 4.320 0.046 0.000 0.220 265 A C 1.991 179.677 177.584 0.169 0.000 1.159 265 A CA 1.643 53.794 52.037 0.191 0.000 0.656 265 A CB -1.317 17.793 19.000 0.184 0.000 0.800 265 A HN 0.986 nan 8.150 nan 0.000 0.453 266 C N -0.933 118.416 119.300 0.082 0.000 2.472 266 C HA 0.084 4.571 4.460 0.046 0.000 0.278 266 C C 1.915 176.908 174.990 0.005 0.000 1.447 266 C CA 0.524 59.563 59.018 0.035 0.000 1.773 266 C CB -1.514 26.210 27.740 -0.026 0.000 1.793 266 C HN 0.648 nan 8.230 nan 0.000 0.544 267 E N 0.287 120.466 120.200 -0.034 0.000 2.150 267 E HA -0.170 4.208 4.350 0.046 0.000 0.193 267 E C 1.874 178.419 176.600 -0.091 0.000 0.985 267 E CA 1.095 57.442 56.400 -0.089 0.000 0.814 267 E CB -0.372 29.242 29.700 -0.143 0.000 0.752 267 E HN 0.752 nan 8.360 nan 0.000 0.466 268 H N 0.836 119.903 119.070 -0.005 0.000 2.394 268 H HA -0.119 4.449 4.556 0.020 0.000 0.297 268 H C 1.353 176.680 175.328 -0.002 0.000 1.113 268 H CA 1.210 57.257 56.048 -0.003 0.000 1.277 268 H CB 0.233 29.997 29.762 0.003 0.000 1.370 268 H HN 0.249 nan 8.280 nan 0.000 0.506 269 E N -0.031 120.233 120.200 0.107 0.000 2.538 269 E HA 0.024 4.402 4.350 0.046 0.000 0.207 269 E C -0.290 176.319 176.600 0.015 0.000 1.002 269 E CA -0.227 56.207 56.400 0.056 0.000 0.952 269 E CB 0.125 29.855 29.700 0.050 0.000 1.031 269 E HN 0.452 nan 8.360 nan 0.000 0.476 270 N N 0.897 119.596 118.700 -0.002 0.000 2.714 270 N HA -0.179 4.589 4.740 0.046 0.000 0.252 270 N C -0.205 175.287 175.510 -0.030 0.000 1.014 270 N CA 0.754 53.789 53.050 -0.024 0.000 0.735 270 N CB -1.406 37.068 38.487 -0.022 0.000 0.924 270 N HN 0.140 nan 8.380 nan 0.000 0.540 271 V N -1.475 118.420 119.914 -0.031 0.000 2.567 271 V HA 0.384 4.532 4.120 0.046 0.000 0.289 271 V C 0.169 176.224 176.094 -0.066 0.000 1.049 271 V CA -0.558 61.717 62.300 -0.043 0.000 0.969 271 V CB 1.805 33.606 31.823 -0.037 0.000 0.995 271 V HN 0.107 nan 8.190 nan 0.000 0.471 272 Q N 5.640 125.400 119.800 -0.067 0.000 2.360 272 Q HA 0.473 4.840 4.340 0.046 0.000 0.254 272 Q C -2.494 173.455 176.000 -0.085 0.000 0.975 272 Q CA -1.665 54.085 55.803 -0.088 0.000 0.912 272 Q CB 1.410 30.102 28.738 -0.075 0.000 1.212 272 Q HN 0.688 nan 8.270 nan 0.000 0.452 273 P HA 0.102 nan 4.420 nan 0.000 0.274 273 P C 0.178 177.426 177.300 -0.088 0.000 1.237 273 P CA -0.273 62.772 63.100 -0.092 0.000 0.793 273 P CB 1.061 32.688 31.700 -0.122 0.000 0.977 274 D N -0.015 120.343 120.400 -0.069 0.000 2.240 274 D HA 0.085 4.752 4.640 0.046 0.000 0.206 274 D C 0.407 176.653 176.300 -0.091 0.000 0.963 274 D CA 1.221 55.167 54.000 -0.090 0.000 0.863 274 D CB 0.334 41.077 40.800 -0.095 0.000 0.973 274 D HN 0.225 nan 8.370 nan 0.000 0.501 275 L N 0.450 121.635 121.223 -0.063 0.000 2.431 275 L HA 0.466 4.833 4.340 0.046 0.000 0.266 275 L C -0.791 176.062 176.870 -0.027 0.000 0.978 275 L CA -0.417 54.396 54.840 -0.045 0.000 0.822 275 L CB 3.071 45.104 42.059 -0.044 0.000 1.310 275 L HN -0.193 nan 8.230 nan 0.000 0.409 276 M N 2.659 122.266 119.600 0.012 0.000 2.267 276 M HA 0.737 5.245 4.480 0.046 0.000 0.289 276 M C -1.350 175.027 176.300 0.128 0.000 1.043 276 M CA -0.363 54.940 55.300 0.006 0.000 0.928 276 M CB 2.104 34.598 32.600 -0.176 0.000 1.613 276 M HN 0.705 nan 8.290 nan 0.000 0.450 277 A N 3.521 126.399 122.820 0.097 0.000 2.306 277 A HA 0.962 5.309 4.320 0.046 0.000 0.314 277 A C -0.847 176.855 177.584 0.196 0.000 1.164 277 A CA -0.290 51.830 52.037 0.139 0.000 0.822 277 A CB 0.885 19.948 19.000 0.105 0.000 1.130 277 A HN 1.012 nan 8.150 nan 0.000 0.496 278 A N 0.930 123.910 122.820 0.266 0.000 2.556 278 A HA 0.970 5.317 4.320 0.046 0.000 0.294 278 A C 0.094 177.897 177.584 0.365 0.000 1.091 278 A CA 0.070 52.339 52.037 0.387 0.000 0.704 278 A CB 1.438 20.796 19.000 0.597 0.000 1.300 278 A HN 2.314 nan 8.150 nan 0.000 0.406 279 G N -0.529 108.518 108.800 0.412 0.000 2.619 279 G HA2 0.481 4.469 3.960 0.046 0.000 0.146 279 G HA3 0.481 4.469 3.960 0.046 0.000 0.146 279 G C 0.226 175.265 174.900 0.232 0.000 1.192 279 G CA 0.570 45.836 45.100 0.277 0.000 1.063 279 G HN 1.004 nan 8.290 nan 0.000 0.538 280 K N -1.164 119.317 120.400 0.135 0.000 5.335 280 K HA -0.301 4.046 4.320 0.046 0.000 0.272 280 K C 1.911 178.539 176.600 0.048 0.000 0.665 280 K CA 2.231 58.575 56.287 0.094 0.000 0.885 280 K CB -1.620 30.970 32.500 0.149 0.000 0.784 280 K HN 0.983 nan 8.250 nan 0.000 0.859 281 G N 0.995 109.853 108.800 0.097 0.000 2.708 281 G HA2 -0.126 3.861 3.960 0.046 0.000 0.210 281 G HA3 -0.126 3.861 3.960 0.046 0.000 0.210 281 G C 1.165 175.862 174.900 -0.339 0.000 1.141 281 G CA 0.765 45.877 45.100 0.020 0.000 0.788 281 G HN 0.492 nan 8.290 nan 0.000 0.531 282 I N 1.378 121.566 120.570 -0.636 0.000 2.335 282 I HA -0.155 4.043 4.170 0.046 0.000 0.251 282 I C 2.429 178.244 176.117 -0.502 0.000 1.129 282 I CA 1.838 62.447 61.300 -1.152 0.000 1.402 282 I CB 0.148 37.756 38.000 -0.653 0.000 1.069 282 I HN 0.260 nan 8.210 nan 0.000 0.424 283 T N -2.644 111.776 114.554 -0.222 0.000 3.145 283 T HA 0.371 4.748 4.350 0.046 0.000 0.255 283 T C 1.321 175.999 174.700 -0.037 0.000 1.039 283 T CA 0.199 62.244 62.100 -0.092 0.000 0.928 283 T CB 0.315 69.178 68.868 -0.007 0.000 1.029 283 T HN 0.566 nan 8.240 nan 0.000 0.554 284 G N 1.006 109.802 108.800 -0.006 0.000 2.189 284 G HA2 0.021 4.009 3.960 0.046 0.000 0.267 284 G HA3 0.021 4.009 3.960 0.046 0.000 0.267 284 G C 1.026 176.006 174.900 0.132 0.000 0.975 284 G CA 0.265 45.431 45.100 0.109 0.000 0.644 284 G HN 1.859 nan 8.290 nan 0.000 0.537 285 G N -2.235 106.635 108.800 0.116 0.000 2.130 285 G HA2 -0.210 3.777 3.960 0.046 0.000 0.216 285 G HA3 -0.210 3.777 3.960 0.046 0.000 0.216 285 G C 0.629 175.665 174.900 0.226 0.000 0.999 285 G CA 0.901 46.080 45.100 0.131 0.000 0.686 285 G HN 0.871 nan 8.290 nan 0.000 0.515 286 Y N -0.513 119.785 120.300 -0.003 0.000 2.389 286 Y HA 0.586 5.162 4.550 0.044 0.000 0.292 286 Y C 1.675 177.568 175.900 -0.013 0.000 1.117 286 Y CA 0.648 58.750 58.100 0.004 0.000 1.195 286 Y CB 0.384 38.847 38.460 0.006 0.000 1.076 286 Y HN 0.294 nan 8.280 nan 0.000 0.548 287 L N -0.111 121.191 121.223 0.131 0.000 2.469 287 L HA 0.397 4.764 4.340 0.046 0.000 0.256 287 L C -2.658 174.222 176.870 0.016 0.000 1.006 287 L CA -2.173 52.692 54.840 0.043 0.000 0.832 287 L CB 2.622 44.707 42.059 0.042 0.000 1.421 287 L HN -0.235 nan 8.230 nan 0.000 0.410 288 P HA 0.332 nan 4.420 nan 0.000 0.279 288 P C -1.194 176.117 177.300 0.019 0.000 1.318 288 P CA 0.012 63.108 63.100 -0.006 0.000 0.819 288 P CB 0.306 31.983 31.700 -0.038 0.000 0.927 289 I N 2.401 123.000 120.570 0.048 0.000 2.619 289 I HA 0.685 4.883 4.170 0.046 0.000 0.292 289 I C -0.217 175.982 176.117 0.136 0.000 1.100 289 I CA -0.975 60.382 61.300 0.095 0.000 1.043 289 I CB 2.121 40.173 38.000 0.086 0.000 1.239 289 I HN 0.277 nan 8.210 nan 0.000 0.420 290 A N 5.447 128.382 122.820 0.191 0.000 2.515 290 A HA 0.910 5.257 4.320 0.046 0.000 0.296 290 A C -1.455 176.244 177.584 0.192 0.000 1.094 290 A CA -0.547 51.607 52.037 0.194 0.000 0.718 290 A CB 2.165 21.270 19.000 0.175 0.000 1.307 290 A HN 0.364 nan 8.150 nan 0.000 0.408 291 V N 0.717 120.702 119.914 0.118 0.000 2.709 291 V HA 0.588 4.735 4.120 0.046 0.000 0.308 291 V C -0.401 175.660 176.094 -0.056 0.000 1.062 291 V CA -0.459 61.790 62.300 -0.085 0.000 0.901 291 V CB 2.379 33.973 31.823 -0.382 0.000 1.003 291 V HN 0.939 nan 8.190 nan 0.000 0.425 292 T N 4.860 119.369 114.554 -0.075 0.000 2.770 292 T HA 0.578 4.955 4.350 0.046 0.000 0.297 292 T C -0.490 174.110 174.700 -0.168 0.000 0.997 292 T CA -0.083 61.985 62.100 -0.054 0.000 0.949 292 T CB 0.139 68.983 68.868 -0.041 0.000 0.941 292 T HN 0.262 nan 8.240 nan 0.000 0.457 293 F N 2.274 122.162 119.950 -0.103 0.000 2.412 293 F HA 0.588 5.146 4.527 0.051 0.000 0.348 293 F C 0.839 176.557 175.800 -0.136 0.000 1.102 293 F CA -0.495 57.423 58.000 -0.135 0.000 1.196 293 F CB 0.687 39.570 39.000 -0.194 0.000 1.144 293 F HN 0.616 nan 8.300 nan 0.000 0.541 294 A N 1.154 124.003 122.820 0.048 0.000 2.479 294 A HA 0.738 5.086 4.320 0.046 0.000 0.296 294 A C -0.315 177.258 177.584 -0.019 0.000 1.121 294 A CA -0.669 51.355 52.037 -0.022 0.000 0.743 294 A CB 0.904 19.861 19.000 -0.073 0.000 1.323 294 A HN 0.703 nan 8.150 nan 0.000 0.415 295 T N -1.558 112.966 114.554 -0.050 0.000 2.828 295 T HA 0.341 4.718 4.350 0.046 0.000 0.290 295 T C 0.761 175.456 174.700 -0.008 0.000 1.019 295 T CA 0.369 62.440 62.100 -0.048 0.000 1.031 295 T CB 0.988 69.810 68.868 -0.076 0.000 1.001 295 T HN 0.624 nan 8.240 nan 0.000 0.531 296 E N 0.213 120.404 120.200 -0.016 0.000 2.150 296 E HA -0.096 4.281 4.350 0.046 0.000 0.193 296 E C 1.525 178.183 176.600 0.097 0.000 0.985 296 E CA 1.188 57.600 56.400 0.019 0.000 0.814 296 E CB -0.381 29.297 29.700 -0.037 0.000 0.752 296 E HN 0.690 nan 8.360 nan 0.000 0.466 297 D N -0.331 120.099 120.400 0.049 0.000 2.178 297 D HA -0.119 4.549 4.640 0.046 0.000 0.201 297 D C 1.876 178.261 176.300 0.141 0.000 0.980 297 D CA 0.834 54.878 54.000 0.074 0.000 0.842 297 D CB -0.058 40.761 40.800 0.031 0.000 0.948 297 D HN 0.304 nan 8.370 nan 0.000 0.472 298 I N -0.290 120.314 120.570 0.056 0.000 2.233 298 I HA -0.252 3.946 4.170 0.046 0.000 0.243 298 I C 2.251 178.569 176.117 0.335 0.000 1.093 298 I CA 0.611 61.959 61.300 0.080 0.000 1.380 298 I CB -0.207 37.696 38.000 -0.161 0.000 1.067 298 I HN -0.033 nan 8.210 nan 0.000 0.413 299 Y N 2.807 123.173 120.300 0.110 0.000 2.114 299 Y HA -0.353 4.224 4.550 0.045 0.000 0.282 299 Y C 2.441 178.496 175.900 0.258 0.000 1.165 299 Y CA 2.119 60.305 58.100 0.143 0.000 1.148 299 Y CB -0.230 38.252 38.460 0.037 0.000 0.972 299 Y HN 0.140 nan 8.280 nan 0.000 0.504 300 K N -0.244 120.327 120.400 0.285 0.000 2.504 300 K HA 0.159 4.506 4.320 0.046 0.000 0.195 300 K C 1.690 178.350 176.600 0.098 0.000 1.036 300 K CA 0.841 57.222 56.287 0.157 0.000 0.984 300 K CB -0.228 32.345 32.500 0.122 0.000 0.788 300 K HN 0.278 nan 8.250 nan 0.000 0.488 301 A N 0.665 123.537 122.820 0.087 0.000 2.238 301 A HA 0.152 4.499 4.320 0.046 0.000 0.208 301 A C 0.734 178.071 177.584 -0.412 0.000 1.177 301 A CA 0.150 52.076 52.037 -0.184 0.000 0.804 301 A CB -0.454 18.355 19.000 -0.318 0.000 0.823 301 A HN 0.375 nan 8.150 nan 0.000 0.482 302 F N -2.860 117.047 119.950 -0.071 0.000 2.683 302 F HA 0.309 4.864 4.527 0.046 0.000 0.306 302 F C 0.075 175.805 175.800 -0.116 0.000 1.102 302 F CA -0.532 57.408 58.000 -0.099 0.000 1.244 302 F CB 0.227 39.158 39.000 -0.115 0.000 1.029 302 F HN 0.213 nan 8.300 nan 0.000 0.545 303 Y N 1.738 121.997 120.300 -0.070 0.000 2.328 303 Y HA 0.542 5.119 4.550 0.046 0.000 0.337 303 Y C -0.436 175.441 175.900 -0.039 0.000 0.966 303 Y CA -0.620 57.431 58.100 -0.083 0.000 1.136 303 Y CB 0.703 39.106 38.460 -0.095 0.000 1.170 303 Y HN 0.117 nan 8.280 nan 0.000 0.470 304 D N 2.144 122.443 120.400 -0.168 0.000 3.036 304 D HA 0.048 4.716 4.640 0.046 0.000 0.295 304 D C -1.875 174.352 176.300 -0.122 0.000 1.180 304 D CA -0.596 53.360 54.000 -0.073 0.000 0.726 304 D CB 0.942 41.718 40.800 -0.041 0.000 1.270 304 D HN 0.465 nan 8.370 nan 0.000 0.445 305 D N 0.697 121.067 120.400 -0.049 0.000 2.399 305 D HA 0.029 4.696 4.640 0.046 0.000 0.241 305 D C 0.506 176.822 176.300 0.026 0.000 1.133 305 D CA 0.068 54.063 54.000 -0.009 0.000 0.890 305 D CB 0.425 41.236 40.800 0.019 0.000 1.201 305 D HN 0.397 nan 8.370 nan 0.000 0.432 306 Y N 1.490 121.763 120.300 -0.046 0.000 2.256 306 Y HA -0.259 4.318 4.550 0.046 0.000 0.288 306 Y C 2.309 178.225 175.900 0.027 0.000 1.155 306 Y CA 1.999 60.094 58.100 -0.009 0.000 1.203 306 Y CB 0.211 38.675 38.460 0.006 0.000 0.980 306 Y HN 0.547 nan 8.280 nan 0.000 0.530 307 E N -0.263 120.042 120.200 0.175 0.000 2.153 307 E HA -0.226 4.151 4.350 0.046 0.000 0.194 307 E C 0.772 177.395 176.600 0.038 0.000 0.988 307 E CA 1.486 57.957 56.400 0.119 0.000 0.811 307 E CB -0.516 29.236 29.700 0.087 0.000 0.746 307 E HN 0.539 nan 8.360 nan 0.000 0.466 308 N N 1.055 119.756 118.700 0.003 0.000 2.276 308 N HA 0.111 4.879 4.740 0.046 0.000 0.212 308 N C -0.218 175.269 175.510 -0.038 0.000 1.127 308 N CA 0.061 53.102 53.050 -0.015 0.000 0.834 308 N CB 0.253 38.731 38.487 -0.015 0.000 1.014 308 N HN 0.166 nan 8.380 nan 0.000 0.491 309 L N -1.133 120.051 121.223 -0.065 0.000 3.717 309 L HA -0.233 4.135 4.340 0.046 0.000 0.411 309 L C 0.785 177.630 176.870 -0.042 0.000 1.233 309 L CA 0.604 55.413 54.840 -0.051 0.000 0.917 309 L CB -1.305 40.759 42.059 0.009 0.000 1.902 309 L HN 0.094 nan 8.230 nan 0.000 0.894 310 K N -1.361 118.981 120.400 -0.097 0.000 2.379 310 K HA 0.265 4.612 4.320 0.046 0.000 0.194 310 K C 0.867 177.461 176.600 -0.010 0.000 1.031 310 K CA 0.325 56.561 56.287 -0.084 0.000 1.037 310 K CB 0.036 32.474 32.500 -0.103 0.000 0.824 310 K HN 0.378 nan 8.250 nan 0.000 0.516 311 T N 2.191 116.634 114.554 -0.185 0.000 2.933 311 T HA -0.065 4.313 4.350 0.046 0.000 0.306 311 T C -0.122 174.444 174.700 -0.224 0.000 1.045 311 T CA 0.008 61.886 62.100 -0.370 0.000 1.143 311 T CB 0.066 68.305 68.868 -1.050 0.000 1.003 311 T HN 0.013 nan 8.240 nan 0.000 0.540 312 F N 4.505 124.333 119.950 -0.204 0.000 2.423 312 F HA 0.382 4.937 4.527 0.047 0.000 0.356 312 F C -0.492 175.218 175.800 -0.150 0.000 1.170 312 F CA -1.796 56.145 58.000 -0.098 0.000 1.163 312 F CB -0.493 38.273 39.000 -0.391 0.000 1.318 312 F HN 0.483 nan 8.300 nan 0.000 0.569 313 F N 5.976 125.704 119.950 -0.370 0.000 2.605 313 F HA 0.261 4.816 4.527 0.046 0.000 0.352 313 F C -0.064 175.071 175.800 -1.109 0.000 1.236 313 F CA 0.102 57.781 58.000 -0.536 0.000 1.267 313 F CB -0.559 38.191 39.000 -0.417 0.000 1.632 313 F HN 0.531 nan 8.300 nan 0.000 0.639 314 H N -0.616 118.216 119.070 -0.398 0.000 2.948 314 H HA 0.781 5.365 4.556 0.047 0.000 0.315 314 H C -0.056 175.280 175.328 0.013 0.000 1.360 314 H CA -1.132 54.729 56.048 -0.311 0.000 1.125 314 H CB 1.738 31.128 29.762 -0.619 0.000 1.844 314 H HN 0.406 nan 8.280 nan 0.000 0.529 315 G N 0.211 109.065 108.800 0.090 0.000 2.465 315 G HA2 0.100 4.088 3.960 0.046 0.000 0.681 315 G HA3 0.100 4.088 3.960 0.046 0.000 0.681 315 G C -1.545 173.252 174.900 -0.170 0.000 1.340 315 G CA -0.939 44.182 45.100 0.035 0.000 0.884 315 G HN 0.628 nan 8.290 nan 0.000 0.650 316 H N -0.029 119.131 119.070 0.151 0.000 3.047 316 H HA 0.715 5.298 4.556 0.044 0.000 0.253 316 H C 1.768 177.124 175.328 0.046 0.000 1.587 316 H CA 0.101 56.207 56.048 0.097 0.000 1.652 316 H CB 1.276 31.106 29.762 0.114 0.000 1.618 316 H HN 0.826 nan 8.280 nan 0.000 0.956 317 S N -1.147 114.650 115.700 0.162 0.000 2.506 317 S HA 0.017 4.514 4.470 0.046 0.000 0.219 317 S C 0.753 175.243 174.600 -0.183 0.000 1.031 317 S CA -0.113 58.064 58.200 -0.037 0.000 0.911 317 S CB 0.052 63.164 63.200 -0.147 0.000 0.812 317 S HN 0.462 nan 8.310 nan 0.000 0.497 318 Y N 3.792 124.097 120.300 0.008 0.000 2.524 318 Y HA 0.305 4.882 4.550 0.045 0.000 0.266 318 Y C 0.992 176.965 175.900 0.122 0.000 1.180 318 Y CA -0.518 57.522 58.100 -0.100 0.000 1.244 318 Y CB -0.237 38.093 38.460 -0.217 0.000 1.125 318 Y HN 0.335 nan 8.280 nan 0.000 0.524 319 T N -1.732 112.968 114.554 0.244 0.000 2.902 319 T HA 0.323 4.700 4.350 0.046 0.000 0.301 319 T C 1.343 176.068 174.700 0.040 0.000 1.012 319 T CA 0.326 62.526 62.100 0.166 0.000 1.151 319 T CB 0.886 69.835 68.868 0.135 0.000 0.946 319 T HN 0.688 nan 8.240 nan 0.000 0.542 320 G N 2.731 111.430 108.800 -0.168 0.000 2.273 320 G HA2 -0.303 3.684 3.960 0.046 0.000 0.280 320 G HA3 -0.303 3.684 3.960 0.046 0.000 0.280 320 G C 0.102 174.875 174.900 -0.211 0.000 1.047 320 G CA 0.052 44.828 45.100 -0.539 0.000 0.869 320 G HN 1.219 nan 8.290 nan 0.000 0.502 321 N N -0.368 118.345 118.700 0.021 0.000 2.359 321 N HA 0.042 4.810 4.740 0.046 0.000 0.261 321 N C 1.603 177.129 175.510 0.026 0.000 1.267 321 N CA 0.530 53.704 53.050 0.208 0.000 0.864 321 N CB 0.357 38.961 38.487 0.196 0.000 1.063 321 N HN 0.469 nan 8.380 nan 0.000 0.474 322 Q N 2.620 122.435 119.800 0.025 0.000 2.096 322 Q HA -0.142 4.226 4.340 0.046 0.000 0.204 322 Q C 1.669 177.665 176.000 -0.006 0.000 0.982 322 Q CA 1.462 57.249 55.803 -0.027 0.000 0.850 322 Q CB -0.030 28.692 28.738 -0.026 0.000 0.901 322 Q HN 0.635 nan 8.270 nan 0.000 0.422 323 L N -0.485 120.754 121.223 0.026 0.000 2.046 323 L HA -0.089 4.279 4.340 0.046 0.000 0.208 323 L C 2.184 179.061 176.870 0.012 0.000 1.077 323 L CA 2.216 57.068 54.840 0.020 0.000 0.747 323 L CB -1.422 40.653 42.059 0.027 0.000 0.896 323 L HN 0.335 nan 8.230 nan 0.000 0.432 324 G N -1.951 106.852 108.800 0.005 0.000 2.402 324 G HA2 -0.216 3.771 3.960 0.046 0.000 0.216 324 G HA3 -0.216 3.771 3.960 0.046 0.000 0.216 324 G C 1.688 176.576 174.900 -0.019 0.000 1.162 324 G CA 0.913 46.013 45.100 -0.001 0.000 0.777 324 G HN 0.461 nan 8.290 nan 0.000 0.539 325 C N 0.933 120.204 119.300 -0.048 0.000 2.440 325 C HA 0.224 4.711 4.460 0.046 0.000 0.278 325 C C 3.517 178.490 174.990 -0.028 0.000 1.295 325 C CA 0.727 59.714 59.018 -0.053 0.000 1.738 325 C CB -0.856 26.809 27.740 -0.126 0.000 1.987 325 C HN 0.552 nan 8.230 nan 0.000 0.492 326 A N -0.380 122.424 122.820 -0.027 0.000 1.930 326 A HA -0.101 4.247 4.320 0.046 0.000 0.217 326 A C 2.318 179.884 177.584 -0.030 0.000 1.175 326 A CA 1.817 53.841 52.037 -0.022 0.000 0.627 326 A CB -0.708 18.283 19.000 -0.015 0.000 0.815 326 A HN 0.384 nan 8.150 nan 0.000 0.443 327 V N -0.614 119.281 119.914 -0.032 0.000 2.719 327 V HA 0.002 4.150 4.120 0.046 0.000 0.252 327 V C 2.684 178.730 176.094 -0.081 0.000 1.065 327 V CA 1.670 63.929 62.300 -0.068 0.000 1.086 327 V CB -0.398 31.394 31.823 -0.053 0.000 0.700 327 V HN 0.578 nan 8.190 nan 0.000 0.467 328 A N -0.201 122.586 122.820 -0.055 0.000 1.873 328 A HA -0.136 4.211 4.320 0.046 0.000 0.215 328 A C 2.147 179.707 177.584 -0.040 0.000 1.186 328 A CA 1.927 53.925 52.037 -0.065 0.000 0.616 328 A CB -0.619 18.353 19.000 -0.047 0.000 0.823 328 A HN 0.510 nan 8.150 nan 0.000 0.442 329 L N -0.816 120.398 121.223 -0.016 0.000 2.021 329 L HA -0.258 4.110 4.340 0.046 0.000 0.215 329 L C 2.747 179.613 176.870 -0.007 0.000 1.074 329 L CA 2.006 56.846 54.840 0.001 0.000 0.760 329 L CB -0.371 41.689 42.059 0.001 0.000 0.889 329 L HN 0.448 nan 8.230 nan 0.000 0.433 330 E N 0.150 120.330 120.200 -0.034 0.000 2.152 330 E HA -0.208 4.169 4.350 0.046 0.000 0.192 330 E C 1.739 178.307 176.600 -0.053 0.000 0.983 330 E CA 1.196 57.564 56.400 -0.054 0.000 0.818 330 E CB -0.150 29.496 29.700 -0.091 0.000 0.758 330 E HN 0.350 nan 8.360 nan 0.000 0.467 331 N N -0.239 118.440 118.700 -0.034 0.000 2.069 331 N HA -0.132 4.636 4.740 0.046 0.000 0.191 331 N C 1.632 177.301 175.510 0.266 0.000 1.031 331 N CA 1.631 54.735 53.050 0.091 0.000 0.852 331 N CB -0.203 38.327 38.487 0.073 0.000 1.018 331 N HN 0.230 nan 8.380 nan 0.000 0.423 332 L N -0.524 120.769 121.223 0.117 0.000 2.240 332 L HA 0.110 4.478 4.340 0.046 0.000 0.211 332 L C 2.384 179.350 176.870 0.161 0.000 1.106 332 L CA 0.770 55.675 54.840 0.108 0.000 0.793 332 L CB -0.531 41.534 42.059 0.009 0.000 0.927 332 L HN 0.219 nan 8.230 nan 0.000 0.446 333 A N 0.356 123.234 122.820 0.097 0.000 1.972 333 A HA -0.134 4.213 4.320 0.046 0.000 0.219 333 A C 2.244 179.876 177.584 0.080 0.000 1.169 333 A CA 1.326 53.405 52.037 0.070 0.000 0.635 333 A CB -0.509 18.505 19.000 0.022 0.000 0.810 333 A HN 0.377 nan 8.150 nan 0.000 0.446 334 L N -2.420 118.856 121.223 0.088 0.000 2.179 334 L HA -0.066 4.301 4.340 0.046 0.000 0.208 334 L C 2.376 179.335 176.870 0.149 0.000 1.096 334 L CA 0.783 55.646 54.840 0.038 0.000 0.779 334 L CB -0.503 41.427 42.059 -0.216 0.000 0.922 334 L HN 0.381 nan 8.230 nan 0.000 0.443 335 F N 0.776 120.787 119.950 0.103 0.000 2.091 335 F HA -0.261 4.288 4.527 0.038 0.000 0.299 335 F C 2.521 178.340 175.800 0.031 0.000 1.103 335 F CA 1.382 59.426 58.000 0.074 0.000 1.228 335 F CB -0.030 39.005 39.000 0.058 0.000 0.984 335 F HN 0.033 nan 8.300 nan 0.000 0.477 336 E N -0.645 119.686 120.200 0.218 0.000 2.299 336 E HA -0.078 4.300 4.350 0.046 0.000 0.193 336 E C 2.077 178.716 176.600 0.066 0.000 0.998 336 E CA 0.973 57.444 56.400 0.119 0.000 0.851 336 E CB -0.232 29.526 29.700 0.095 0.000 0.795 336 E HN 0.259 nan 8.360 nan 0.000 0.492 337 S N -1.155 114.578 115.700 0.055 0.000 2.540 337 S HA 0.161 4.659 4.470 0.046 0.000 0.218 337 S C 1.014 175.620 174.600 0.010 0.000 0.977 337 S CA -0.147 58.068 58.200 0.024 0.000 0.918 337 S CB 0.322 63.530 63.200 0.013 0.000 0.806 337 S HN 0.027 nan 8.310 nan 0.000 0.496 338 E N 0.987 121.191 120.200 0.007 0.000 2.876 338 E HA 0.312 4.689 4.350 0.046 0.000 0.208 338 E C -0.809 175.771 176.600 -0.034 0.000 0.981 338 E CA -0.312 56.079 56.400 -0.015 0.000 1.174 338 E CB -0.140 29.547 29.700 -0.020 0.000 1.047 338 E HN 0.470 nan 8.360 nan 0.000 0.477 339 N N 1.352 120.042 118.700 -0.015 0.000 2.782 339 N HA -0.239 4.528 4.740 0.046 0.000 0.274 339 N C 0.720 176.186 175.510 -0.073 0.000 0.962 339 N CA 0.323 53.360 53.050 -0.022 0.000 0.848 339 N CB -0.302 38.177 38.487 -0.013 0.000 0.923 339 N HN 0.384 nan 8.380 nan 0.000 0.575 340 I N -0.747 119.739 120.570 -0.140 0.000 2.163 340 I HA -0.245 3.952 4.170 0.046 0.000 0.243 340 I C 2.099 178.070 176.117 -0.243 0.000 1.085 340 I CA 1.199 62.322 61.300 -0.295 0.000 1.347 340 I CB -0.683 36.888 38.000 -0.715 0.000 1.044 340 I HN 0.261 nan 8.210 nan 0.000 0.408 341 V N 0.633 120.476 119.914 -0.118 0.000 2.343 341 V HA -0.260 3.888 4.120 0.046 0.000 0.247 341 V C 2.523 178.555 176.094 -0.103 0.000 1.051 341 V CA 1.810 64.063 62.300 -0.077 0.000 1.036 341 V CB -0.593 31.236 31.823 0.010 0.000 0.654 341 V HN 0.445 nan 8.190 nan 0.000 0.451 342 E N -0.630 119.525 120.200 -0.074 0.000 2.152 342 E HA -0.206 4.171 4.350 0.046 0.000 0.192 342 E C 2.292 178.850 176.600 -0.070 0.000 0.983 342 E CA 0.757 57.121 56.400 -0.060 0.000 0.818 342 E CB 0.071 29.751 29.700 -0.034 0.000 0.758 342 E HN 0.671 nan 8.360 nan 0.000 0.467 343 Q N -0.137 119.608 119.800 -0.092 0.000 2.050 343 Q HA -0.142 4.225 4.340 0.046 0.000 0.202 343 Q C 2.290 178.206 176.000 -0.140 0.000 0.980 343 Q CA 1.512 57.264 55.803 -0.085 0.000 0.840 343 Q CB 0.082 28.769 28.738 -0.085 0.000 0.898 343 Q HN 0.157 nan 8.270 nan 0.000 0.424 344 V N 1.062 120.793 119.914 -0.305 0.000 2.252 344 V HA -0.350 3.797 4.120 0.046 0.000 0.249 344 V C 2.277 178.204 176.094 -0.279 0.000 1.056 344 V CA 2.029 63.964 62.300 -0.607 0.000 1.022 344 V CB -1.092 30.300 31.823 -0.719 0.000 0.641 344 V HN 0.460 nan 8.190 nan 0.000 0.445 345 A N -1.022 121.709 122.820 -0.149 0.000 1.940 345 A HA -0.230 4.118 4.320 0.046 0.000 0.219 345 A C 2.259 179.847 177.584 0.008 0.000 1.176 345 A CA 1.843 53.855 52.037 -0.042 0.000 0.631 345 A CB -0.425 18.557 19.000 -0.030 0.000 0.814 345 A HN 0.532 nan 8.150 nan 0.000 0.446 346 E N 0.075 120.279 120.200 0.006 0.000 2.015 346 E HA -0.131 4.247 4.350 0.046 0.000 0.191 346 E C 1.994 178.650 176.600 0.092 0.000 0.991 346 E CA 1.257 57.683 56.400 0.042 0.000 0.802 346 E CB -0.316 29.403 29.700 0.032 0.000 0.759 346 E HN 0.634 nan 8.360 nan 0.000 0.447 347 K N 0.415 120.893 120.400 0.129 0.000 2.211 347 K HA -0.050 4.297 4.320 0.046 0.000 0.204 347 K C 2.072 178.844 176.600 0.287 0.000 1.047 347 K CA 1.097 57.523 56.287 0.232 0.000 0.935 347 K CB -0.047 32.673 32.500 0.367 0.000 0.728 347 K HN -0.079 nan 8.250 nan 0.000 0.452 348 S N 0.781 116.660 115.700 0.298 0.000 2.507 348 S HA -0.072 4.425 4.470 0.046 0.000 0.235 348 S C 1.351 176.024 174.600 0.121 0.000 0.988 348 S CA 0.986 59.341 58.200 0.259 0.000 0.944 348 S CB 0.006 63.330 63.200 0.206 0.000 0.762 348 S HN 0.293 nan 8.310 nan 0.000 0.526 349 K N 1.049 121.506 120.400 0.094 0.000 2.044 349 K HA 0.056 4.403 4.320 0.046 0.000 0.204 349 K C 1.930 178.579 176.600 0.082 0.000 1.049 349 K CA 0.884 57.194 56.287 0.037 0.000 0.945 349 K CB -0.056 32.489 32.500 0.076 0.000 0.724 349 K HN -0.012 nan 8.250 nan 0.000 0.440 350 K N 1.263 121.770 120.400 0.178 0.000 2.217 350 K HA 0.011 4.359 4.320 0.046 0.000 0.202 350 K C 1.812 178.514 176.600 0.171 0.000 1.051 350 K CA 0.522 56.961 56.287 0.254 0.000 0.952 350 K CB -0.146 32.469 32.500 0.192 0.000 0.736 350 K HN 0.065 nan 8.250 nan 0.000 0.453 351 L N 0.472 121.761 121.223 0.109 0.000 2.046 351 L HA -0.237 4.131 4.340 0.046 0.000 0.208 351 L C 2.438 179.325 176.870 0.028 0.000 1.077 351 L CA 1.603 56.482 54.840 0.065 0.000 0.747 351 L CB -0.381 41.716 42.059 0.064 0.000 0.896 351 L HN 0.493 nan 8.230 nan 0.000 0.432 352 H N 0.020 119.016 119.070 -0.123 0.000 2.265 352 H HA -0.295 4.286 4.556 0.043 0.000 0.293 352 H C 2.186 177.391 175.328 -0.205 0.000 1.089 352 H CA 2.784 58.684 56.048 -0.247 0.000 1.244 352 H CB -0.364 29.102 29.762 -0.493 0.000 1.355 352 H HN 0.305 nan 8.280 nan 0.000 0.485 353 F N 0.791 120.726 119.950 -0.025 0.000 2.171 353 F HA -0.139 4.420 4.527 0.054 0.000 0.300 353 F C 2.953 178.692 175.800 -0.101 0.000 1.090 353 F CA 0.725 58.672 58.000 -0.087 0.000 1.293 353 F CB -0.748 38.276 39.000 0.039 0.000 1.013 353 F HN 0.101 nan 8.300 nan 0.000 0.486 354 L N -0.668 120.606 121.223 0.086 0.000 2.046 354 L HA -0.219 4.148 4.340 0.046 0.000 0.208 354 L C 2.409 179.235 176.870 -0.073 0.000 1.077 354 L CA 1.151 55.993 54.840 0.003 0.000 0.747 354 L CB -0.807 41.244 42.059 -0.013 0.000 0.896 354 L HN 0.167 nan 8.230 nan 0.000 0.432 355 L N -0.854 120.303 121.223 -0.109 0.000 2.109 355 L HA -0.154 4.213 4.340 0.046 0.000 0.207 355 L C 2.740 179.512 176.870 -0.164 0.000 1.086 355 L CA 0.767 55.518 54.840 -0.148 0.000 0.760 355 L CB -0.432 41.553 42.059 -0.124 0.000 0.910 355 L HN 0.340 nan 8.230 nan 0.000 0.437 356 Q N -0.406 119.293 119.800 -0.167 0.000 2.291 356 Q HA -0.227 4.141 4.340 0.046 0.000 0.205 356 Q C 1.447 177.471 176.000 0.041 0.000 0.970 356 Q CA 1.367 57.137 55.803 -0.056 0.000 0.876 356 Q CB -0.294 28.340 28.738 -0.175 0.000 0.935 356 Q HN 0.518 nan 8.270 nan 0.000 0.455 357 D N -0.458 119.934 120.400 -0.014 0.000 2.347 357 D HA -0.094 4.574 4.640 0.046 0.000 0.215 357 D C 1.334 177.616 176.300 -0.030 0.000 0.976 357 D CA 0.168 54.168 54.000 -0.001 0.000 0.884 357 D CB 0.168 40.961 40.800 -0.012 0.000 0.915 357 D HN 0.020 nan 8.370 nan 0.000 0.526 358 L N 0.418 121.586 121.223 -0.091 0.000 2.275 358 L HA -0.065 4.302 4.340 0.046 0.000 0.215 358 L C 1.899 178.704 176.870 -0.108 0.000 1.119 358 L CA 1.147 55.911 54.840 -0.127 0.000 0.790 358 L CB -0.885 41.056 42.059 -0.195 0.000 0.919 358 L HN 0.305 nan 8.230 nan 0.000 0.443 359 H N -0.784 118.253 119.070 -0.055 0.000 2.518 359 H HA -0.005 4.577 4.556 0.044 0.000 0.292 359 H C 2.015 177.319 175.328 -0.040 0.000 1.068 359 H CA 1.033 57.053 56.048 -0.046 0.000 1.275 359 H CB 0.062 29.797 29.762 -0.045 0.000 1.375 359 H HN 0.336 nan 8.280 nan 0.000 0.563 360 A N 0.785 123.643 122.820 0.064 0.000 2.172 360 A HA 0.007 4.355 4.320 0.046 0.000 0.216 360 A C 1.280 178.857 177.584 -0.013 0.000 1.154 360 A CA 0.183 52.228 52.037 0.013 0.000 0.701 360 A CB -0.344 18.648 19.000 -0.013 0.000 0.789 360 A HN 0.170 nan 8.150 nan 0.000 0.465 361 L N -0.359 120.860 121.223 -0.008 0.000 2.326 361 L HA 0.225 4.593 4.340 0.046 0.000 0.278 361 L C -1.546 175.323 176.870 -0.002 0.000 1.092 361 L CA -1.950 52.888 54.840 -0.004 0.000 0.810 361 L CB 1.272 43.345 42.059 0.022 0.000 1.153 361 L HN 0.025 nan 8.230 nan 0.000 0.439 362 P HA -0.145 nan 4.420 nan 0.000 0.219 362 P C 0.729 177.859 177.300 -0.283 0.000 1.146 362 P CA 1.370 64.364 63.100 -0.177 0.000 0.808 362 P CB 0.132 31.679 31.700 -0.255 0.000 0.779 363 H N -2.290 116.827 119.070 0.079 0.000 2.542 363 H HA 0.221 4.804 4.556 0.045 0.000 0.283 363 H C 1.479 176.857 175.328 0.084 0.000 1.059 363 H CA -0.141 55.966 56.048 0.098 0.000 1.162 363 H CB 0.206 30.084 29.762 0.193 0.000 1.539 363 H HN -0.039 nan 8.280 nan 0.000 0.543 364 V N 0.305 120.285 119.914 0.110 0.000 2.265 364 V HA -0.022 4.125 4.120 0.046 0.000 0.224 364 V C 2.153 178.268 176.094 0.036 0.000 1.023 364 V CA 2.146 64.465 62.300 0.031 0.000 1.011 364 V CB -0.656 31.122 31.823 -0.074 0.000 0.651 364 V HN 0.686 nan 8.190 nan 0.000 0.466 365 G N -0.334 108.498 108.800 0.053 0.000 2.659 365 G HA2 -0.202 3.785 3.960 0.046 0.000 0.212 365 G HA3 -0.202 3.785 3.960 0.046 0.000 0.212 365 G C -0.105 174.730 174.900 -0.108 0.000 1.226 365 G CA 0.388 45.540 45.100 0.087 0.000 0.739 365 G HN 0.638 nan 8.290 nan 0.000 0.528 366 D N 0.177 120.376 120.400 -0.334 0.000 2.934 366 D HA 0.641 5.309 4.640 0.046 0.000 0.230 366 D C -0.812 175.302 176.300 -0.309 0.000 1.204 366 D CA -0.524 53.215 54.000 -0.435 0.000 0.873 366 D CB 1.328 41.509 40.800 -1.031 0.000 1.645 366 D HN 0.192 nan 8.370 nan 0.000 0.502 367 I N 3.071 123.503 120.570 -0.230 0.000 2.436 367 I HA 0.425 4.622 4.170 0.046 0.000 0.289 367 I C -0.083 175.994 176.117 -0.067 0.000 1.010 367 I CA -0.526 60.652 61.300 -0.202 0.000 1.098 367 I CB 1.555 39.373 38.000 -0.304 0.000 1.266 367 I HN 0.302 nan 8.210 nan 0.000 0.434 368 R N 4.719 125.186 120.500 -0.055 0.000 2.599 368 R HA 0.648 5.015 4.340 0.046 0.000 0.295 368 R C -0.808 175.486 176.300 -0.009 0.000 0.963 368 R CA -0.772 55.316 56.100 -0.018 0.000 0.883 368 R CB 2.945 33.232 30.300 -0.021 0.000 1.171 368 R HN 0.580 nan 8.270 nan 0.000 0.450 369 Q N 2.900 122.704 119.800 0.006 0.000 2.295 369 Q HA 0.395 4.762 4.340 0.046 0.000 0.268 369 Q C -2.067 173.931 176.000 -0.004 0.000 1.010 369 Q CA -0.842 54.970 55.803 0.016 0.000 0.856 369 Q CB 2.068 30.838 28.738 0.053 0.000 1.349 369 Q HN 0.434 nan 8.270 nan 0.000 0.412 370 L N 4.391 125.604 121.223 -0.017 0.000 2.457 370 L HA 0.704 5.072 4.340 0.046 0.000 0.266 370 L C 0.203 177.080 176.870 0.011 0.000 0.979 370 L CA 1.165 55.975 54.840 -0.050 0.000 0.857 370 L CB 1.349 43.329 42.059 -0.132 0.000 1.213 370 L HN 0.887 nan 8.230 nan 0.000 0.418 371 G N 3.828 112.663 108.800 0.059 0.000 2.583 371 G HA2 -0.359 3.629 3.960 0.046 0.000 0.292 371 G HA3 -0.359 3.629 3.960 0.046 0.000 0.292 371 G C 0.283 175.371 174.900 0.314 0.000 1.203 371 G CA 0.529 45.707 45.100 0.130 0.000 0.987 371 G HN 0.454 nan 8.290 nan 0.000 0.554 372 F N 1.154 121.076 119.950 -0.048 0.000 2.701 372 F HA 0.533 5.083 4.527 0.039 0.000 0.295 372 F C 1.377 177.089 175.800 -0.147 0.000 1.165 372 F CA 0.192 58.129 58.000 -0.105 0.000 1.399 372 F CB -0.157 38.772 39.000 -0.118 0.000 0.996 372 F HN 0.239 nan 8.300 nan 0.000 0.513 373 M N 0.814 120.448 119.600 0.056 0.000 2.036 373 M HA 0.411 4.919 4.480 0.046 0.000 0.337 373 M C -1.344 174.920 176.300 -0.059 0.000 1.012 373 M CA 0.166 55.428 55.300 -0.062 0.000 0.962 373 M CB 0.160 32.709 32.600 -0.084 0.000 1.423 373 M HN 0.065 nan 8.290 nan 0.000 0.405 374 C N 2.041 121.303 119.300 -0.063 0.000 2.994 374 C HA 1.030 5.517 4.460 0.046 0.000 0.304 374 C C 0.163 175.155 174.990 0.003 0.000 1.273 374 C CA -1.001 58.020 59.018 0.005 0.000 1.537 374 C CB 1.448 29.258 27.740 0.117 0.000 2.001 374 C HN 0.950 nan 8.230 nan 0.000 0.471 375 G N -0.201 108.596 108.800 -0.006 0.000 2.746 375 G HA2 0.751 4.739 3.960 0.046 0.000 0.297 375 G HA3 0.751 4.739 3.960 0.046 0.000 0.297 375 G C -1.445 173.430 174.900 -0.041 0.000 1.426 375 G CA -0.224 44.868 45.100 -0.014 0.000 0.989 375 G HN 1.326 nan 8.290 nan 0.000 0.520 376 A N 1.385 124.180 122.820 -0.042 0.000 2.293 376 A HA 0.707 5.054 4.320 0.046 0.000 0.312 376 A C -0.066 177.490 177.584 -0.046 0.000 1.309 376 A CA -0.590 51.396 52.037 -0.085 0.000 0.839 376 A CB 0.851 19.790 19.000 -0.101 0.000 1.155 376 A HN 0.723 nan 8.150 nan 0.000 0.501 377 E N 3.832 123.993 120.200 -0.065 0.000 2.180 377 E HA 0.426 4.803 4.350 0.046 0.000 0.283 377 E C -0.918 175.705 176.600 0.039 0.000 1.061 377 E CA -0.336 56.066 56.400 0.004 0.000 0.861 377 E CB 0.381 30.086 29.700 0.008 0.000 1.056 377 E HN 0.656 nan 8.360 nan 0.000 0.407 378 L N 4.824 126.112 121.223 0.109 0.000 2.334 378 L HA 0.503 4.871 4.340 0.046 0.000 0.277 378 L C -0.098 176.907 176.870 0.225 0.000 1.075 378 L CA -0.981 53.965 54.840 0.176 0.000 0.804 378 L CB 1.124 43.308 42.059 0.209 0.000 1.174 378 L HN 0.441 nan 8.230 nan 0.000 0.438 379 V N -0.031 120.004 119.914 0.201 0.000 3.078 379 V HA 0.483 4.631 4.120 0.046 0.000 0.311 379 V C 0.505 176.501 176.094 -0.163 0.000 1.138 379 V CA -0.995 61.347 62.300 0.069 0.000 1.007 379 V CB 1.862 33.756 31.823 0.118 0.000 1.045 379 V HN 0.817 nan 8.190 nan 0.000 0.432 380 R N 1.202 121.372 120.500 -0.550 0.000 2.119 380 R HA 0.236 4.603 4.340 0.046 0.000 0.222 380 R C 0.961 177.206 176.300 -0.092 0.000 1.088 380 R CA 1.167 56.910 56.100 -0.595 0.000 0.984 380 R CB -0.193 29.549 30.300 -0.930 0.000 0.884 380 R HN 0.837 nan 8.270 nan 0.000 0.447 381 S N 0.371 116.015 115.700 -0.092 0.000 2.672 381 S HA 0.328 4.825 4.470 0.046 0.000 0.291 381 S C -0.895 173.692 174.600 -0.022 0.000 1.145 381 S CA -1.028 57.137 58.200 -0.059 0.000 1.013 381 S CB 1.108 64.277 63.200 -0.052 0.000 1.017 381 S HN 0.232 nan 8.310 nan 0.000 0.487 382 K N 2.438 122.828 120.400 -0.017 0.000 2.440 382 K HA -0.003 4.345 4.320 0.046 0.000 0.270 382 K C 0.690 177.291 176.600 0.002 0.000 0.980 382 K CA 0.251 56.551 56.287 0.022 0.000 0.953 382 K CB 0.101 32.608 32.500 0.010 0.000 0.925 382 K HN 0.909 nan 8.250 nan 0.000 0.497 383 E N 0.709 120.917 120.200 0.014 0.000 2.129 383 E HA -0.343 4.035 4.350 0.046 0.000 0.213 383 E C 0.458 177.036 176.600 -0.038 0.000 1.404 383 E CA 1.244 57.632 56.400 -0.019 0.000 0.706 383 E CB -0.560 29.129 29.700 -0.018 0.000 1.099 383 E HN 0.725 nan 8.360 nan 0.000 0.343 384 T N -3.587 110.942 114.554 -0.042 0.000 2.999 384 T HA 0.118 4.495 4.350 0.046 0.000 0.247 384 T C 0.769 175.419 174.700 -0.084 0.000 1.012 384 T CA 0.429 62.494 62.100 -0.058 0.000 1.048 384 T CB 0.162 69.002 68.868 -0.047 0.000 1.020 384 T HN 0.320 nan 8.240 nan 0.000 0.478 385 K N 1.567 121.932 120.400 -0.058 0.000 3.339 385 K HA -0.153 4.195 4.320 0.046 0.000 0.299 385 K C -0.532 176.037 176.600 -0.051 0.000 1.270 385 K CA 0.855 57.109 56.287 -0.056 0.000 0.875 385 K CB -2.124 30.228 32.500 -0.247 0.000 1.298 385 K HN 0.888 nan 8.250 nan 0.000 0.485 386 E N 1.649 121.818 120.200 -0.050 0.000 2.366 386 E HA 0.170 4.548 4.350 0.046 0.000 0.266 386 E C -2.073 174.499 176.600 -0.048 0.000 1.015 386 E CA -1.665 54.708 56.400 -0.045 0.000 0.906 386 E CB 0.309 29.981 29.700 -0.046 0.000 0.979 386 E HN -0.036 nan 8.360 nan 0.000 0.443 387 P HA -0.023 nan 4.420 nan 0.000 0.274 387 P C -0.846 176.451 177.300 -0.005 0.000 1.256 387 P CA -0.311 62.809 63.100 0.032 0.000 0.795 387 P CB 0.366 32.125 31.700 0.099 0.000 1.038 388 Y N -0.144 120.197 120.300 0.070 0.000 2.480 388 Y HA 0.139 4.716 4.550 0.044 0.000 0.338 388 Y C -1.210 174.717 175.900 0.045 0.000 1.220 388 Y CA -1.357 56.771 58.100 0.048 0.000 1.430 388 Y CB -0.877 37.602 38.460 0.032 0.000 1.311 388 Y HN 0.285 nan 8.280 nan 0.000 0.575 389 P HA -0.035 nan 4.420 nan 0.000 0.265 389 P C -0.117 177.260 177.300 0.128 0.000 1.193 389 P CA 0.383 63.563 63.100 0.134 0.000 0.765 389 P CB 0.878 32.642 31.700 0.106 0.000 0.823 390 A N 3.988 126.867 122.820 0.098 0.000 1.948 390 A HA -0.247 4.100 4.320 0.046 0.000 0.220 390 A C 1.624 179.243 177.584 0.058 0.000 1.177 390 A CA 2.201 54.286 52.037 0.081 0.000 0.636 390 A CB -1.283 17.757 19.000 0.068 0.000 0.815 390 A HN 0.657 nan 8.150 nan 0.000 0.449 391 D N -1.024 119.406 120.400 0.049 0.000 2.378 391 D HA -0.128 4.539 4.640 0.046 0.000 0.222 391 D C 1.530 177.843 176.300 0.022 0.000 0.980 391 D CA 0.494 54.513 54.000 0.032 0.000 0.907 391 D CB -0.364 40.453 40.800 0.029 0.000 0.899 391 D HN 0.301 nan 8.370 nan 0.000 0.527 392 R N 0.272 120.785 120.500 0.021 0.000 2.276 392 R HA 0.109 4.476 4.340 0.046 0.000 0.203 392 R C 0.410 176.685 176.300 -0.042 0.000 1.017 392 R CA 0.009 56.092 56.100 -0.027 0.000 1.010 392 R CB -0.319 29.938 30.300 -0.072 0.000 0.900 392 R HN 0.141 nan 8.270 nan 0.000 0.469 393 R N 0.432 120.935 120.500 0.005 0.000 3.416 393 R HA -0.175 4.192 4.340 0.046 0.000 0.263 393 R C 0.900 177.221 176.300 0.035 0.000 1.053 393 R CA 0.480 56.612 56.100 0.054 0.000 0.705 393 R CB -2.292 28.067 30.300 0.099 0.000 1.124 393 R HN 0.297 nan 8.270 nan 0.000 0.444 394 I N -1.388 119.157 120.570 -0.042 0.000 2.406 394 I HA -0.114 4.084 4.170 0.046 0.000 0.249 394 I C 2.500 178.596 176.117 -0.035 0.000 1.122 394 I CA 1.769 62.991 61.300 -0.130 0.000 1.431 394 I CB -0.545 37.241 38.000 -0.357 0.000 1.087 394 I HN 0.418 nan 8.210 nan 0.000 0.424 395 G N 0.436 109.260 108.800 0.041 0.000 2.446 395 G HA2 -0.340 3.647 3.960 0.046 0.000 0.217 395 G HA3 -0.340 3.647 3.960 0.046 0.000 0.217 395 G C 1.679 176.631 174.900 0.086 0.000 1.168 395 G CA 0.683 45.825 45.100 0.069 0.000 0.771 395 G HN 0.327 nan 8.290 nan 0.000 0.551 396 Y N 1.483 121.782 120.300 -0.002 0.000 2.181 396 Y HA -0.044 4.532 4.550 0.044 0.000 0.288 396 Y C 2.825 178.713 175.900 -0.020 0.000 1.146 396 Y CA 1.999 60.099 58.100 0.000 0.000 1.164 396 Y CB -0.187 38.278 38.460 0.009 0.000 0.982 396 Y HN 0.141 nan 8.280 nan 0.000 0.515 397 K N -0.695 119.658 120.400 -0.078 0.000 2.063 397 K HA -0.161 4.186 4.320 0.046 0.000 0.208 397 K C 1.975 178.472 176.600 -0.170 0.000 1.048 397 K CA 1.734 57.923 56.287 -0.163 0.000 0.928 397 K CB -0.391 32.052 32.500 -0.095 0.000 0.713 397 K HN 0.203 nan 8.250 nan 0.000 0.442 398 V N 1.382 121.226 119.914 -0.118 0.000 2.307 398 V HA -0.284 3.864 4.120 0.046 0.000 0.245 398 V C 2.501 178.528 176.094 -0.111 0.000 1.045 398 V CA 2.137 64.379 62.300 -0.097 0.000 1.024 398 V CB -0.691 31.098 31.823 -0.057 0.000 0.651 398 V HN 0.474 nan 8.190 nan 0.000 0.449 399 S N 0.421 116.050 115.700 -0.118 0.000 2.365 399 S HA -0.259 4.239 4.470 0.046 0.000 0.225 399 S C 1.978 176.464 174.600 -0.190 0.000 1.039 399 S CA 1.830 59.950 58.200 -0.134 0.000 1.033 399 S CB -0.705 62.439 63.200 -0.094 0.000 0.887 399 S HN 0.309 nan 8.310 nan 0.000 0.447 400 L N 1.824 122.867 121.223 -0.300 0.000 2.046 400 L HA 0.070 4.438 4.340 0.046 0.000 0.208 400 L C 2.709 179.488 176.870 -0.152 0.000 1.077 400 L CA 1.959 56.633 54.840 -0.276 0.000 0.747 400 L CB -1.192 40.625 42.059 -0.403 0.000 0.896 400 L HN 0.367 nan 8.230 nan 0.000 0.432 401 K N -0.421 119.899 120.400 -0.134 0.000 2.026 401 K HA -0.153 4.194 4.320 0.046 0.000 0.208 401 K C 2.066 178.635 176.600 -0.052 0.000 1.048 401 K CA 1.681 57.916 56.287 -0.085 0.000 0.929 401 K CB -0.286 32.162 32.500 -0.086 0.000 0.713 401 K HN 0.186 nan 8.250 nan 0.000 0.439 402 M N -0.198 119.368 119.600 -0.056 0.000 2.144 402 M HA -0.199 4.309 4.480 0.046 0.000 0.260 402 M C 2.369 178.684 176.300 0.025 0.000 1.067 402 M CA 1.888 57.173 55.300 -0.026 0.000 1.095 402 M CB -0.292 32.280 32.600 -0.046 0.000 1.365 402 M HN 0.139 nan 8.290 nan 0.000 0.406 403 R N 1.004 121.508 120.500 0.007 0.000 2.073 403 R HA -0.188 4.179 4.340 0.046 0.000 0.234 403 R C 2.065 178.479 176.300 0.190 0.000 1.134 403 R CA 2.044 58.196 56.100 0.087 0.000 0.952 403 R CB -0.180 30.097 30.300 -0.038 0.000 0.850 403 R HN 0.597 nan 8.270 nan 0.000 0.433 404 E N 0.004 120.248 120.200 0.074 0.000 2.150 404 E HA -0.169 4.208 4.350 0.046 0.000 0.193 404 E C 1.547 178.164 176.600 0.027 0.000 0.985 404 E CA 0.658 57.088 56.400 0.051 0.000 0.814 404 E CB -0.139 29.564 29.700 0.005 0.000 0.752 404 E HN 0.252 nan 8.360 nan 0.000 0.466 405 L N 0.561 121.802 121.223 0.030 0.000 2.551 405 L HA 0.081 4.449 4.340 0.046 0.000 0.228 405 L C 1.352 178.253 176.870 0.052 0.000 1.153 405 L CA 1.640 56.495 54.840 0.025 0.000 0.851 405 L CB -0.872 41.196 42.059 0.015 0.000 0.959 405 L HN 0.567 nan 8.230 nan 0.000 0.451 406 G N 0.455 109.305 108.800 0.084 0.000 2.141 406 G HA2 -0.252 3.735 3.960 0.046 0.000 0.195 406 G HA3 -0.252 3.735 3.960 0.046 0.000 0.195 406 G C 0.051 175.115 174.900 0.273 0.000 1.012 406 G CA 0.332 45.477 45.100 0.074 0.000 0.696 406 G HN 0.309 nan 8.290 nan 0.000 0.508 407 M N 0.540 120.312 119.600 0.287 0.000 2.324 407 M HA 0.650 5.158 4.480 0.046 0.000 0.288 407 M C -1.122 175.230 176.300 0.086 0.000 1.097 407 M CA -0.881 54.566 55.300 0.245 0.000 0.928 407 M CB 1.446 34.142 32.600 0.160 0.000 1.648 407 M HN 0.038 nan 8.290 nan 0.000 0.460 408 L N 3.576 124.794 121.223 -0.008 0.000 2.289 408 L HA 0.700 5.067 4.340 0.046 0.000 0.285 408 L C -0.059 176.408 176.870 -0.673 0.000 1.049 408 L CA -0.276 54.342 54.840 -0.371 0.000 0.804 408 L CB 1.627 43.436 42.059 -0.416 0.000 1.195 408 L HN 0.810 nan 8.230 nan 0.000 0.428 409 T N 2.622 116.742 114.554 -0.723 0.000 2.739 409 T HA 0.417 4.794 4.350 0.046 0.000 0.303 409 T C -1.403 173.133 174.700 -0.273 0.000 1.389 409 T CA -0.685 61.046 62.100 -0.614 0.000 1.001 409 T CB 2.153 70.983 68.868 -0.062 0.000 1.436 409 T HN 0.638 nan 8.240 nan 0.000 0.500 410 R N 1.578 122.176 120.500 0.164 0.000 2.494 410 R HA 0.647 5.015 4.340 0.046 0.000 0.305 410 R C -2.657 173.778 176.300 0.224 0.000 0.959 410 R CA -2.089 54.170 56.100 0.265 0.000 0.864 410 R CB 1.803 32.370 30.300 0.444 0.000 1.159 410 R HN 0.377 nan 8.270 nan 0.000 0.446 411 P HA 0.189 nan 4.420 nan 0.000 0.288 411 P C -1.108 176.283 177.300 0.151 0.000 1.267 411 P CA -0.552 62.635 63.100 0.145 0.000 0.815 411 P CB 1.100 32.879 31.700 0.131 0.000 0.989 412 L N 2.976 124.273 121.223 0.124 0.000 2.313 412 L HA 0.386 4.754 4.340 0.046 0.000 0.273 412 L C 1.551 178.473 176.870 0.087 0.000 1.028 412 L CA 0.301 55.201 54.840 0.101 0.000 0.871 412 L CB -0.450 41.657 42.059 0.079 0.000 1.242 412 L HN 0.850 nan 8.230 nan 0.000 0.434 413 G N 4.044 112.899 108.800 0.091 0.000 2.629 413 G HA2 -0.340 3.647 3.960 0.046 0.000 0.313 413 G HA3 -0.340 3.647 3.960 0.046 0.000 0.313 413 G C 0.431 175.394 174.900 0.105 0.000 1.217 413 G CA 0.468 45.625 45.100 0.095 0.000 0.994 413 G HN 0.500 nan 8.290 nan 0.000 0.549 414 D N 0.700 121.169 120.400 0.115 0.000 2.388 414 D HA 0.377 5.045 4.640 0.046 0.000 0.221 414 D C 0.525 176.891 176.300 0.109 0.000 1.133 414 D CA 0.165 54.239 54.000 0.122 0.000 0.831 414 D CB 0.553 41.454 40.800 0.169 0.000 0.962 414 D HN 0.341 nan 8.370 nan 0.000 0.502 415 V N 2.357 122.325 119.914 0.090 0.000 2.383 415 V HA 0.165 4.312 4.120 0.046 0.000 0.275 415 V C 0.403 176.534 176.094 0.060 0.000 1.036 415 V CA -0.720 61.619 62.300 0.064 0.000 0.889 415 V CB 1.629 33.478 31.823 0.044 0.000 0.985 415 V HN 0.003 nan 8.190 nan 0.000 0.459 416 I N 4.635 125.231 120.570 0.045 0.000 2.363 416 I HA 0.355 4.552 4.170 0.046 0.000 0.292 416 I C 0.837 176.992 176.117 0.064 0.000 1.075 416 I CA 0.028 61.358 61.300 0.050 0.000 1.333 416 I CB 0.693 38.705 38.000 0.019 0.000 1.415 416 I HN 0.685 nan 8.210 nan 0.000 0.502 417 A N 7.269 130.151 122.820 0.102 0.000 2.388 417 A HA 0.492 4.839 4.320 0.046 0.000 0.257 417 A C -0.780 176.934 177.584 0.217 0.000 1.095 417 A CA -0.133 51.967 52.037 0.105 0.000 0.791 417 A CB 0.267 19.333 19.000 0.110 0.000 1.029 417 A HN 0.521 nan 8.150 nan 0.000 0.489 418 F N 3.015 122.957 119.950 -0.015 0.000 2.716 418 F HA 0.587 5.144 4.527 0.050 0.000 0.354 418 F C -1.464 174.342 175.800 0.010 0.000 1.168 418 F CA -1.204 56.798 58.000 0.004 0.000 1.045 418 F CB 1.321 40.291 39.000 -0.049 0.000 1.311 418 F HN 0.262 nan 8.300 nan 0.000 0.477 419 L N 8.689 129.753 121.223 -0.264 0.000 2.470 419 L HA 0.440 4.807 4.340 0.046 0.000 0.253 419 L C -2.438 174.313 176.870 -0.198 0.000 1.163 419 L CA -1.431 53.267 54.840 -0.235 0.000 0.932 419 L CB 1.252 43.315 42.059 0.007 0.000 1.213 419 L HN 0.308 nan 8.230 nan 0.000 0.485 420 P HA 0.339 nan 4.420 nan 0.000 0.276 420 P C -2.681 174.629 177.300 0.017 0.000 1.244 420 P CA -2.005 60.937 63.100 -0.263 0.000 0.801 420 P CB 0.191 31.584 31.700 -0.511 0.000 1.006 421 P HA -0.004 nan 4.420 nan 0.000 0.264 421 P C 1.074 178.494 177.300 0.200 0.000 1.183 421 P CA 0.119 63.291 63.100 0.121 0.000 0.763 421 P CB 0.086 31.844 31.700 0.097 0.000 0.807 422 L N 3.375 124.657 121.223 0.099 0.000 2.189 422 L HA -0.192 4.176 4.340 0.046 0.000 0.214 422 L C 2.147 179.023 176.870 0.010 0.000 1.097 422 L CA 1.963 56.795 54.840 -0.014 0.000 0.764 422 L CB -1.861 40.037 42.059 -0.269 0.000 0.900 422 L HN 0.421 nan 8.230 nan 0.000 0.436 423 A N -1.981 120.842 122.820 0.006 0.000 2.238 423 A HA 0.090 4.438 4.320 0.046 0.000 0.208 423 A C 1.296 178.953 177.584 0.122 0.000 1.177 423 A CA -0.003 52.055 52.037 0.036 0.000 0.804 423 A CB -0.461 18.560 19.000 0.036 0.000 0.823 423 A HN 0.273 nan 8.150 nan 0.000 0.482 424 S N 1.578 117.394 115.700 0.194 0.000 2.546 424 S HA 0.148 4.645 4.470 0.046 0.000 0.290 424 S C 0.646 175.349 174.600 0.172 0.000 1.262 424 S CA 0.137 58.443 58.200 0.176 0.000 1.083 424 S CB 0.205 63.475 63.200 0.117 0.000 0.859 424 S HN 0.501 nan 8.310 nan 0.000 0.495 425 T N 3.160 117.792 114.554 0.131 0.000 2.855 425 T HA 0.200 4.577 4.350 0.046 0.000 0.314 425 T C 1.636 176.393 174.700 0.095 0.000 1.077 425 T CA 0.175 62.340 62.100 0.110 0.000 1.095 425 T CB 0.515 69.442 68.868 0.098 0.000 0.987 425 T HN 0.722 nan 8.240 nan 0.000 0.546 426 A N 2.050 124.923 122.820 0.088 0.000 1.933 426 A HA -0.079 4.268 4.320 0.046 0.000 0.218 426 A C 2.218 179.831 177.584 0.048 0.000 1.175 426 A CA 1.215 53.295 52.037 0.072 0.000 0.628 426 A CB -0.357 18.689 19.000 0.076 0.000 0.814 426 A HN 0.822 nan 8.150 nan 0.000 0.444 427 E N -0.029 120.201 120.200 0.051 0.000 2.152 427 E HA -0.153 4.225 4.350 0.046 0.000 0.192 427 E C 1.916 178.532 176.600 0.027 0.000 0.983 427 E CA 1.200 57.623 56.400 0.038 0.000 0.818 427 E CB -0.238 29.492 29.700 0.049 0.000 0.758 427 E HN 0.785 nan 8.360 nan 0.000 0.467 428 E N 0.764 120.996 120.200 0.054 0.000 2.047 428 E HA -0.101 4.276 4.350 0.046 0.000 0.191 428 E C 2.388 178.962 176.600 -0.043 0.000 0.987 428 E CA 0.493 56.919 56.400 0.044 0.000 0.799 428 E CB -0.119 29.670 29.700 0.148 0.000 0.752 428 E HN 0.155 nan 8.360 nan 0.000 0.449 429 L N 1.276 122.497 121.223 -0.003 0.000 1.997 429 L HA -0.286 4.081 4.340 0.046 0.000 0.216 429 L C 2.839 179.674 176.870 -0.058 0.000 1.074 429 L CA 1.803 56.639 54.840 -0.006 0.000 0.763 429 L CB -0.870 41.169 42.059 -0.034 0.000 0.890 429 L HN 0.260 nan 8.230 nan 0.000 0.434 430 S N -0.749 114.916 115.700 -0.058 0.000 2.383 430 S HA -0.207 4.290 4.470 0.046 0.000 0.227 430 S C 1.703 176.223 174.600 -0.132 0.000 1.026 430 S CA 1.272 59.424 58.200 -0.080 0.000 0.981 430 S CB -0.378 62.801 63.200 -0.035 0.000 0.818 430 S HN 0.462 nan 8.310 nan 0.000 0.472 431 E N 0.988 121.095 120.200 -0.155 0.000 2.085 431 E HA -0.085 4.293 4.350 0.046 0.000 0.194 431 E C 2.185 178.578 176.600 -0.345 0.000 0.994 431 E CA 1.665 57.932 56.400 -0.222 0.000 0.801 431 E CB -0.317 29.242 29.700 -0.234 0.000 0.743 431 E HN 0.576 nan 8.360 nan 0.000 0.453 432 M N 0.064 119.410 119.600 -0.425 0.000 2.132 432 M HA -0.155 4.353 4.480 0.046 0.000 0.263 432 M C 2.344 178.382 176.300 -0.436 0.000 1.065 432 M CA 1.059 56.116 55.300 -0.406 0.000 1.122 432 M CB -0.026 32.456 32.600 -0.197 0.000 1.365 432 M HN 0.028 nan 8.290 nan 0.000 0.411 433 V N 0.312 119.949 119.914 -0.461 0.000 2.407 433 V HA -0.244 3.904 4.120 0.046 0.000 0.248 433 V C 2.604 178.527 176.094 -0.285 0.000 1.055 433 V CA 1.912 63.930 62.300 -0.471 0.000 1.049 433 V CB -1.287 30.319 31.823 -0.361 0.000 0.662 433 V HN 0.515 nan 8.190 nan 0.000 0.455 434 A N 0.025 122.719 122.820 -0.210 0.000 1.902 434 A HA -0.190 4.158 4.320 0.046 0.000 0.217 434 A C 2.186 179.698 177.584 -0.120 0.000 1.181 434 A CA 2.014 53.968 52.037 -0.137 0.000 0.623 434 A CB -0.535 18.402 19.000 -0.104 0.000 0.818 434 A HN 0.510 nan 8.150 nan 0.000 0.443 435 I N -1.143 119.342 120.570 -0.141 0.000 2.252 435 I HA -0.264 3.933 4.170 0.046 0.000 0.245 435 I C 2.697 178.753 176.117 -0.102 0.000 1.102 435 I CA 1.708 62.951 61.300 -0.095 0.000 1.385 435 I CB -0.232 37.722 38.000 -0.076 0.000 1.064 435 I HN 0.475 nan 8.210 nan 0.000 0.414 436 M N 0.953 120.454 119.600 -0.165 0.000 2.080 436 M HA -0.297 4.211 4.480 0.046 0.000 0.260 436 M C 2.396 178.627 176.300 -0.115 0.000 1.068 436 M CA 1.969 57.170 55.300 -0.164 0.000 1.109 436 M CB -0.175 32.253 32.600 -0.286 0.000 1.342 436 M HN 0.027 nan 8.290 nan 0.000 0.405 437 K N -0.285 120.042 120.400 -0.121 0.000 2.057 437 K HA -0.262 4.085 4.320 0.046 0.000 0.207 437 K C 2.097 178.697 176.600 -0.000 0.000 1.049 437 K CA 1.961 58.207 56.287 -0.067 0.000 0.931 437 K CB -0.306 32.145 32.500 -0.081 0.000 0.714 437 K HN 0.552 nan 8.250 nan 0.000 0.440 438 Q N -0.098 119.699 119.800 -0.006 0.000 2.050 438 Q HA -0.173 4.195 4.340 0.046 0.000 0.202 438 Q C 1.935 177.949 176.000 0.024 0.000 0.980 438 Q CA 1.613 57.441 55.803 0.040 0.000 0.840 438 Q CB -0.195 28.550 28.738 0.012 0.000 0.898 438 Q HN 0.459 nan 8.270 nan 0.000 0.424 439 A N 0.674 123.484 122.820 -0.017 0.000 1.902 439 A HA -0.166 4.182 4.320 0.046 0.000 0.217 439 A C 1.982 179.547 177.584 -0.031 0.000 1.181 439 A CA 1.308 53.322 52.037 -0.038 0.000 0.623 439 A CB -0.638 18.332 19.000 -0.050 0.000 0.818 439 A HN 0.467 nan 8.150 nan 0.000 0.443 440 I N -1.191 119.375 120.570 -0.006 0.000 2.179 440 I HA -0.278 3.919 4.170 0.046 0.000 0.242 440 I C 2.567 178.725 176.117 0.068 0.000 1.088 440 I CA 1.840 63.152 61.300 0.020 0.000 1.357 440 I CB -0.484 37.532 38.000 0.026 0.000 1.051 440 I HN 0.604 nan 8.210 nan 0.000 0.409 441 H N 1.343 120.413 119.070 -0.000 0.000 2.290 441 H HA -0.179 4.404 4.556 0.045 0.000 0.298 441 H C 2.038 177.373 175.328 0.010 0.000 1.087 441 H CA 2.072 58.133 56.048 0.021 0.000 1.291 441 H CB -0.207 29.560 29.762 0.009 0.000 1.369 441 H HN 0.306 nan 8.280 nan 0.000 0.492 442 E N -0.413 119.593 120.200 -0.323 0.000 2.058 442 E HA -0.144 4.233 4.350 0.046 0.000 0.194 442 E C 2.487 178.966 176.600 -0.203 0.000 0.997 442 E CA 1.501 57.697 56.400 -0.340 0.000 0.801 442 E CB -0.054 29.528 29.700 -0.198 0.000 0.746 442 E HN 0.304 nan 8.360 nan 0.000 0.450 443 V N 0.437 120.268 119.914 -0.138 0.000 2.307 443 V HA -0.219 3.928 4.120 0.046 0.000 0.245 443 V C 2.372 178.380 176.094 -0.143 0.000 1.045 443 V CA 2.080 64.302 62.300 -0.131 0.000 1.024 443 V CB -0.395 31.354 31.823 -0.124 0.000 0.651 443 V HN 0.319 nan 8.190 nan 0.000 0.449 444 T N -0.392 114.096 114.554 -0.108 0.000 3.043 444 T HA -0.082 4.295 4.350 0.046 0.000 0.263 444 T C 2.041 176.703 174.700 -0.064 0.000 1.094 444 T CA 1.262 63.286 62.100 -0.127 0.000 1.127 444 T CB -0.222 68.642 68.868 -0.007 0.000 0.905 444 T HN 0.725 nan 8.240 nan 0.000 0.490 445 S N 0.958 116.665 115.700 0.012 0.000 2.440 445 S HA 0.019 4.516 4.470 0.046 0.000 0.238 445 S C 1.624 176.239 174.600 0.025 0.000 1.010 445 S CA 0.860 59.103 58.200 0.072 0.000 0.972 445 S CB -0.522 62.676 63.200 -0.003 0.000 0.774 445 S HN 0.551 nan 8.310 nan 0.000 0.501 446 L N 0.518 121.715 121.223 -0.043 0.000 2.667 446 L HA 0.363 4.730 4.340 0.046 0.000 0.232 446 L C 0.038 176.883 176.870 -0.042 0.000 1.138 446 L CA 0.051 54.868 54.840 -0.038 0.000 0.921 446 L CB 0.060 42.082 42.059 -0.061 0.000 1.180 446 L HN 0.199 nan 8.230 nan 0.000 0.487 447 E N 1.512 121.673 120.200 -0.066 0.000 2.101 447 E HA 0.455 4.833 4.350 0.046 0.000 0.260 447 E C -1.135 175.525 176.600 0.101 0.000 0.897 447 E CA -0.050 56.315 56.400 -0.058 0.000 0.744 447 E CB 1.716 31.241 29.700 -0.291 0.000 1.140 447 E HN 0.035 nan 8.360 nan 0.000 0.419 448 D N 0.000 120.467 120.400 0.112 0.000 6.856 448 D HA 0.000 4.667 4.640 0.046 0.000 0.175 448 D CA 0.000 54.081 54.000 0.134 0.000 0.868 448 D CB 0.000 40.916 40.800 0.193 0.000 0.688 448 D HN 0.000 nan 8.370 nan 0.000 0.683