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 3ide_1_C DATA FIRST_RESID 6 DATA SEQUENCE ATATYLKSIM LPETGPASIP DDITERHILK QETSSYNLEV SESGSGVLVC DATA SEQUENCE FPGAPGSRIG AHYRWNANQT GLEFDQWLET SQDLKKAFNY GRLISRKYDI DATA SEQUENCE QSSTXXXXXX XXNGTLNAAT FEGSLSEVES LTYNSLMSLT TNPQDKVNNQ DATA SEQUENCE LVTKGVTVLN LPTGFDKPYV RLEDETPQGL QSMNGAKMRC TAAIAPRRYE DATA SEQUENCE IDLPSQRLPP VPATGTLTTL YEGNADIVNS TTVTGDINFS LAEQPADETK DATA SEQUENCE FDFQLDFMGL DNDVPVVTVV SSVLATNDNY RGVSAKMTQS IPTENITKPI DATA SEQUENCE TRVKLSYKIN QQTAIGNVAT LGTMGPASVS FSSGNGNVPG VLRPITLVAY DATA SEQUENCE EKMTPLSILT VAGVSNYELI PNPELLKNMV TRYGKYDPEG LNYAKMILSH DATA SEQUENCE REELDIRTVW RTEEYKERTR VFN 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.553 177.584 -0.052 0.000 1.274 6 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 6 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 7 T N -3.745 110.757 114.554 -0.087 0.000 2.978 7 T HA 0.375 4.725 4.350 0.000 0.000 0.248 7 T C 1.641 176.317 174.700 -0.040 0.000 1.018 7 T CA 1.323 63.371 62.100 -0.086 0.000 1.026 7 T CB 0.059 68.843 68.868 -0.139 0.000 1.032 7 T HN 1.264 nan 8.240 nan 0.000 0.485 8 A N 1.780 124.549 122.820 -0.085 0.000 2.248 8 A HA 0.119 4.439 4.320 0.000 0.000 0.210 8 A C 2.212 179.873 177.584 0.128 0.000 1.174 8 A CA 1.364 53.422 52.037 0.035 0.000 0.750 8 A CB -1.340 17.670 19.000 0.017 0.000 0.780 8 A HN 0.612 nan 8.150 nan 0.000 0.478 9 T N -1.238 113.375 114.554 0.097 0.000 2.708 9 T HA -0.220 4.130 4.350 0.000 0.000 0.266 9 T C 1.789 176.587 174.700 0.164 0.000 1.037 9 T CA 1.662 63.829 62.100 0.110 0.000 1.146 9 T CB -0.454 68.468 68.868 0.091 0.000 0.865 9 T HN 0.597 nan 8.240 nan 0.000 0.435 10 Y N 1.771 122.100 120.300 0.048 0.000 2.114 10 Y HA -0.019 4.531 4.550 0.000 0.000 0.284 10 Y C 2.193 178.120 175.900 0.046 0.000 1.143 10 Y CA 0.590 58.715 58.100 0.041 0.000 1.135 10 Y CB -0.865 37.609 38.460 0.024 0.000 0.980 10 Y HN 0.117 nan 8.280 nan 0.000 0.499 11 L N 0.433 121.620 121.223 -0.060 0.000 2.079 11 L HA -0.264 4.076 4.340 0.000 0.000 0.210 11 L C 2.586 179.328 176.870 -0.215 0.000 1.081 11 L CA 2.010 56.727 54.840 -0.205 0.000 0.752 11 L CB -0.498 41.571 42.059 0.017 0.000 0.896 11 L HN 0.287 nan 8.230 nan 0.000 0.433 12 K N -0.860 119.512 120.400 -0.047 0.000 2.063 12 K HA -0.232 4.088 4.320 0.000 0.000 0.208 12 K C 2.254 178.806 176.600 -0.079 0.000 1.048 12 K CA 1.812 58.079 56.287 -0.033 0.000 0.928 12 K CB -0.100 32.440 32.500 0.066 0.000 0.713 12 K HN 0.171 nan 8.250 nan 0.000 0.442 13 S N 0.420 116.084 115.700 -0.059 0.000 2.383 13 S HA -0.065 4.405 4.470 0.000 0.000 0.227 13 S C 1.876 176.407 174.600 -0.115 0.000 1.026 13 S CA 1.003 59.175 58.200 -0.047 0.000 0.981 13 S CB -0.207 63.012 63.200 0.031 0.000 0.818 13 S HN 0.337 nan 8.310 nan 0.000 0.472 14 I N 1.051 121.482 120.570 -0.232 0.000 2.226 14 I HA -0.181 3.989 4.170 0.000 0.000 0.245 14 I C 2.382 178.395 176.117 -0.173 0.000 1.100 14 I CA 1.105 62.260 61.300 -0.242 0.000 1.374 14 I CB -0.208 37.569 38.000 -0.371 0.000 1.057 14 I HN 0.368 nan 8.210 nan 0.000 0.413 15 M N -0.495 118.961 119.600 -0.241 0.000 2.287 15 M HA 0.055 4.535 4.480 0.000 0.000 0.266 15 M C 0.473 176.731 176.300 -0.071 0.000 1.079 15 M CA 1.150 56.315 55.300 -0.224 0.000 1.146 15 M CB -0.364 31.869 32.600 -0.611 0.000 1.374 15 M HN 0.063 nan 8.290 nan 0.000 0.435 16 L N 0.278 121.456 121.223 -0.074 0.000 2.581 16 L HA 0.279 4.619 4.340 0.000 0.000 0.241 16 L C -1.771 175.098 176.870 -0.002 0.000 1.265 16 L CA -1.099 53.739 54.840 -0.004 0.000 0.954 16 L CB 0.527 42.571 42.059 -0.024 0.000 1.269 16 L HN -0.074 nan 8.230 nan 0.000 0.475 17 P HA -0.172 nan 4.420 nan 0.000 0.219 17 P C 1.447 178.739 177.300 -0.014 0.000 1.146 17 P CA 0.847 63.930 63.100 -0.028 0.000 0.808 17 P CB 0.512 32.177 31.700 -0.059 0.000 0.779 18 E N -0.928 119.275 120.200 0.005 0.000 2.160 18 E HA -0.167 4.183 4.350 0.000 0.000 0.195 18 E C 1.766 178.371 176.600 0.009 0.000 0.991 18 E CA 1.555 57.959 56.400 0.008 0.000 0.810 18 E CB -0.796 28.918 29.700 0.023 0.000 0.742 18 E HN 0.096 nan 8.360 nan 0.000 0.466 19 T N -0.499 114.061 114.554 0.010 0.000 2.699 19 T HA -0.013 4.337 4.350 0.000 0.000 0.268 19 T C 0.754 175.466 174.700 0.019 0.000 1.036 19 T CA 1.224 63.333 62.100 0.014 0.000 1.147 19 T CB -0.336 68.541 68.868 0.015 0.000 0.862 19 T HN 0.516 nan 8.240 nan 0.000 0.446 20 G N 0.495 109.305 108.800 0.017 0.000 2.354 20 G HA2 0.204 4.164 3.960 0.000 0.000 0.582 20 G HA3 0.204 4.164 3.960 0.000 0.000 0.582 20 G C -3.386 171.534 174.900 0.034 0.000 1.316 20 G CA -1.242 43.873 45.100 0.027 0.000 0.995 20 G HN 0.079 nan 8.290 nan 0.000 0.573 21 P HA 0.591 nan 4.420 nan 0.000 0.277 21 P C -0.431 176.924 177.300 0.092 0.000 1.240 21 P CA 0.221 63.361 63.100 0.067 0.000 0.798 21 P CB 1.636 33.383 31.700 0.079 0.000 0.979 22 A N 1.565 124.460 122.820 0.124 0.000 2.398 22 A HA 0.564 4.884 4.320 0.000 0.000 0.301 22 A C -0.276 177.403 177.584 0.158 0.000 1.041 22 A CA -0.499 51.628 52.037 0.150 0.000 0.711 22 A CB 0.727 19.834 19.000 0.179 0.000 1.240 22 A HN 0.419 nan 8.150 nan 0.000 0.420 23 S N 1.492 117.284 115.700 0.154 0.000 2.558 23 S HA 0.200 4.670 4.470 0.000 0.000 0.291 23 S C 0.333 174.909 174.600 -0.041 0.000 1.306 23 S CA 0.119 58.404 58.200 0.141 0.000 1.056 23 S CB -0.041 63.322 63.200 0.272 0.000 0.836 23 S HN 0.500 nan 8.310 nan 0.000 0.504 24 I N 3.857 124.325 120.570 -0.169 0.000 2.379 24 I HA 0.174 4.344 4.170 0.000 0.000 0.290 24 I C -1.919 173.979 176.117 -0.365 0.000 1.063 24 I CA -1.950 59.078 61.300 -0.454 0.000 1.351 24 I CB 0.533 38.332 38.000 -0.335 0.000 1.410 24 I HN 0.400 nan 8.210 nan 0.000 0.505 25 P HA 0.052 nan 4.420 nan 0.000 0.246 25 P C -0.889 176.271 177.300 -0.234 0.000 1.686 25 P CA 0.003 62.938 63.100 -0.274 0.000 0.867 25 P CB -0.420 31.120 31.700 -0.266 0.000 1.733 26 D N -1.881 118.402 120.400 -0.195 0.000 2.607 26 D HA 0.121 4.761 4.640 0.000 0.000 0.253 26 D C 0.511 176.781 176.300 -0.051 0.000 1.171 26 D CA -0.428 53.496 54.000 -0.126 0.000 1.084 26 D CB -0.073 40.666 40.800 -0.102 0.000 1.203 26 D HN -0.244 nan 8.370 nan 0.000 0.629 27 D N -0.872 119.515 120.400 -0.022 0.000 2.349 27 D HA 0.111 4.751 4.640 0.000 0.000 0.215 27 D C 0.452 176.764 176.300 0.020 0.000 1.016 27 D CA 0.338 54.338 54.000 -0.001 0.000 0.870 27 D CB 0.384 41.187 40.800 0.004 0.000 0.917 27 D HN 0.359 nan 8.370 nan 0.000 0.524 28 I N 2.260 122.849 120.570 0.033 0.000 2.410 28 I HA 0.017 4.187 4.170 0.000 0.000 0.288 28 I C 0.121 176.322 176.117 0.140 0.000 1.106 28 I CA -0.072 61.278 61.300 0.084 0.000 1.389 28 I CB -0.292 37.758 38.000 0.083 0.000 1.561 28 I HN -0.215 nan 8.210 nan 0.000 0.605 29 T N -0.462 114.161 114.554 0.115 0.000 2.992 29 T HA 0.358 4.708 4.350 0.000 0.000 0.299 29 T C 0.087 174.952 174.700 0.275 0.000 1.027 29 T CA -0.571 61.637 62.100 0.180 0.000 1.001 29 T CB 0.124 69.038 68.868 0.078 0.000 1.005 29 T HN 0.351 nan 8.240 nan 0.000 0.599 30 E N 1.966 122.361 120.200 0.325 0.000 2.227 30 E HA 0.364 4.714 4.350 0.000 0.000 0.268 30 E C 0.014 176.799 176.600 0.309 0.000 0.990 30 E CA -1.145 55.400 56.400 0.241 0.000 0.856 30 E CB 1.657 31.294 29.700 -0.105 0.000 1.159 30 E HN 0.462 nan 8.360 nan 0.000 0.401 31 R N 2.363 122.879 120.500 0.026 0.000 2.449 31 R HA 0.069 4.409 4.340 0.000 0.000 0.296 31 R C 0.189 176.486 176.300 -0.005 0.000 1.047 31 R CA 0.462 56.452 56.100 -0.184 0.000 1.018 31 R CB 0.060 30.117 30.300 -0.404 0.000 0.962 31 R HN 0.583 nan 8.270 nan 0.000 0.428 32 H N 0.926 119.975 119.070 -0.034 0.000 3.015 32 H HA 0.449 5.005 4.556 0.000 0.000 0.282 32 H C -1.016 174.349 175.328 0.063 0.000 1.508 32 H CA -0.919 55.152 56.048 0.038 0.000 1.209 32 H CB 1.105 30.956 29.762 0.149 0.000 1.869 32 H HN 0.184 nan 8.280 nan 0.000 0.591 33 I N 1.008 121.725 120.570 0.246 0.000 2.785 33 I HA 0.298 4.468 4.170 0.000 0.000 0.302 33 I C -0.754 175.502 176.117 0.232 0.000 1.069 33 I CA -0.921 60.475 61.300 0.160 0.000 1.045 33 I CB 2.012 40.123 38.000 0.185 0.000 1.236 33 I HN 0.369 nan 8.210 nan 0.000 0.429 34 L N 4.980 126.295 121.223 0.154 0.000 2.313 34 L HA 0.521 4.861 4.340 0.000 0.000 0.283 34 L C -0.225 176.698 176.870 0.088 0.000 1.013 34 L CA -0.342 54.586 54.840 0.147 0.000 0.816 34 L CB 1.138 43.283 42.059 0.143 0.000 1.236 34 L HN 0.523 nan 8.230 nan 0.000 0.419 35 K N 3.057 123.501 120.400 0.073 0.000 2.498 35 K HA 0.472 4.792 4.320 0.000 0.000 0.254 35 K C -1.376 175.293 176.600 0.114 0.000 0.933 35 K CA -0.650 55.674 56.287 0.061 0.000 0.806 35 K CB 1.994 34.472 32.500 -0.036 0.000 1.301 35 K HN 0.612 nan 8.250 nan 0.000 0.432 36 Q N 2.432 122.288 119.800 0.094 0.000 2.245 36 Q HA 0.236 4.576 4.340 0.000 0.000 0.256 36 Q C -1.117 174.946 176.000 0.106 0.000 0.942 36 Q CA -0.600 55.260 55.803 0.095 0.000 0.896 36 Q CB 1.575 30.345 28.738 0.053 0.000 1.272 36 Q HN 0.530 nan 8.270 nan 0.000 0.442 37 E N 2.139 122.416 120.200 0.129 0.000 2.234 37 E HA 0.301 4.651 4.350 0.000 0.000 0.266 37 E C -1.276 175.359 176.600 0.059 0.000 0.877 37 E CA -0.405 56.066 56.400 0.119 0.000 0.758 37 E CB 2.100 31.941 29.700 0.234 0.000 1.170 37 E HN 0.710 nan 8.360 nan 0.000 0.415 38 T N -0.535 114.035 114.554 0.027 0.000 2.771 38 T HA 0.612 4.962 4.350 0.000 0.000 0.281 38 T C -0.019 174.661 174.700 -0.033 0.000 0.982 38 T CA -0.821 61.275 62.100 -0.008 0.000 0.978 38 T CB 1.041 69.901 68.868 -0.014 0.000 0.930 38 T HN 0.113 nan 8.240 nan 0.000 0.447 39 S N 2.301 117.970 115.700 -0.052 0.000 2.478 39 S HA 0.665 5.135 4.470 0.000 0.000 0.312 39 S C -0.413 174.080 174.600 -0.179 0.000 1.094 39 S CA -0.903 57.227 58.200 -0.116 0.000 1.081 39 S CB 1.426 64.626 63.200 0.000 0.000 1.007 39 S HN 0.740 nan 8.310 nan 0.000 0.475 40 S N 2.383 117.866 115.700 -0.363 0.000 2.519 40 S HA 0.585 5.055 4.470 0.000 0.000 0.309 40 S C -1.454 172.866 174.600 -0.467 0.000 1.100 40 S CA -0.547 57.487 58.200 -0.277 0.000 1.059 40 S CB 0.502 63.602 63.200 -0.168 0.000 1.008 40 S HN 0.683 nan 8.310 nan 0.000 0.478 41 Y N 1.876 122.187 120.300 0.018 0.000 2.331 41 Y HA 0.364 4.914 4.550 0.000 0.000 0.326 41 Y C -0.132 175.750 175.900 -0.029 0.000 1.020 41 Y CA -0.973 57.129 58.100 0.003 0.000 1.136 41 Y CB 1.477 39.944 38.460 0.013 0.000 1.157 41 Y HN 0.516 nan 8.280 nan 0.000 0.444 42 N N 5.617 124.402 118.700 0.141 0.000 2.609 42 N HA 0.359 5.099 4.740 0.000 0.000 0.234 42 N C -1.082 174.438 175.510 0.017 0.000 1.001 42 N CA -0.220 52.858 53.050 0.048 0.000 0.926 42 N CB 1.188 39.692 38.487 0.028 0.000 1.130 42 N HN 0.565 nan 8.380 nan 0.000 0.510 43 L N 0.904 122.091 121.223 -0.061 0.000 2.334 43 L HA 0.385 4.726 4.340 0.000 0.000 0.277 43 L C 0.898 177.723 176.870 -0.074 0.000 1.075 43 L CA -0.559 54.208 54.840 -0.121 0.000 0.804 43 L CB 1.258 43.085 42.059 -0.388 0.000 1.174 43 L HN 0.173 nan 8.230 nan 0.000 0.438 44 E N 1.596 121.795 120.200 -0.000 0.000 2.216 44 E HA 0.353 4.703 4.350 0.000 0.000 0.279 44 E C -1.013 175.638 176.600 0.086 0.000 0.997 44 E CA -0.660 55.755 56.400 0.026 0.000 0.817 44 E CB 2.435 32.155 29.700 0.034 0.000 1.096 44 E HN 0.262 nan 8.360 nan 0.000 0.393 45 V N 2.610 122.567 119.914 0.072 0.000 2.546 45 V HA 0.097 4.217 4.120 0.000 0.000 0.284 45 V C 0.757 176.934 176.094 0.138 0.000 1.050 45 V CA -0.544 61.849 62.300 0.154 0.000 0.981 45 V CB 1.173 33.072 31.823 0.127 0.000 0.990 45 V HN 0.776 nan 8.190 nan 0.000 0.474 46 S N 2.830 118.631 115.700 0.168 0.000 2.640 46 S HA 0.185 4.655 4.470 0.000 0.000 0.262 46 S C 0.953 175.611 174.600 0.097 0.000 1.232 46 S CA -0.180 58.087 58.200 0.110 0.000 0.988 46 S CB 0.586 63.846 63.200 0.101 0.000 1.034 46 S HN 0.707 nan 8.310 nan 0.000 0.569 47 E N 0.987 121.229 120.200 0.069 0.000 2.160 47 E HA -0.116 4.234 4.350 0.000 0.000 0.195 47 E C 2.189 178.822 176.600 0.054 0.000 0.991 47 E CA 1.580 58.011 56.400 0.052 0.000 0.810 47 E CB -0.503 29.220 29.700 0.037 0.000 0.742 47 E HN 0.778 nan 8.360 nan 0.000 0.466 48 S N -0.440 115.302 115.700 0.070 0.000 2.481 48 S HA 0.031 4.501 4.470 0.000 0.000 0.231 48 S C 1.894 176.527 174.600 0.054 0.000 0.996 48 S CA 0.441 58.673 58.200 0.053 0.000 0.942 48 S CB -0.428 62.820 63.200 0.080 0.000 0.768 48 S HN 0.436 nan 8.310 nan 0.000 0.520 49 G N 0.219 109.085 108.800 0.111 0.000 2.180 49 G HA2 -0.257 3.703 3.960 0.000 0.000 0.263 49 G HA3 -0.257 3.703 3.960 0.000 0.000 0.263 49 G C 0.138 175.153 174.900 0.191 0.000 0.989 49 G CA 0.533 45.725 45.100 0.154 0.000 0.692 49 G HN 0.696 nan 8.290 nan 0.000 0.526 50 S N -1.048 114.730 115.700 0.131 0.000 2.648 50 S HA 0.940 5.410 4.470 0.000 0.000 0.305 50 S C 0.395 174.901 174.600 -0.158 0.000 1.094 50 S CA 0.216 58.406 58.200 -0.016 0.000 0.983 50 S CB 2.207 65.359 63.200 -0.080 0.000 1.101 50 S HN 1.757 nan 8.310 nan 0.000 0.514 51 G N -0.071 108.370 108.800 -0.598 0.000 2.368 51 G HA2 0.485 4.445 3.960 0.000 0.000 0.293 51 G HA3 0.485 4.445 3.960 0.000 0.000 0.293 51 G C -2.183 172.438 174.900 -0.464 0.000 1.467 51 G CA -0.462 44.227 45.100 -0.683 0.000 0.804 51 G HN 0.670 nan 8.290 nan 0.000 0.535 52 V N 0.438 120.272 119.914 -0.134 0.000 2.656 52 V HA 0.688 4.808 4.120 0.000 0.000 0.307 52 V C -0.849 175.365 176.094 0.201 0.000 1.051 52 V CA -0.852 61.461 62.300 0.022 0.000 0.893 52 V CB 1.704 33.465 31.823 -0.103 0.000 0.999 52 V HN 0.724 nan 8.190 nan 0.000 0.426 53 L N 5.299 126.636 121.223 0.190 0.000 2.305 53 L HA 0.641 4.981 4.340 0.000 0.000 0.284 53 L C -0.434 176.438 176.870 0.003 0.000 1.013 53 L CA -0.087 54.852 54.840 0.164 0.000 0.819 53 L CB 1.761 43.904 42.059 0.140 0.000 1.227 53 L HN 0.471 nan 8.230 nan 0.000 0.417 54 V N 4.590 124.492 119.914 -0.021 0.000 2.334 54 V HA 0.377 4.497 4.120 0.000 0.000 0.281 54 V C -0.273 175.594 176.094 -0.378 0.000 1.016 54 V CA -0.555 61.623 62.300 -0.203 0.000 0.832 54 V CB 1.176 32.899 31.823 -0.166 0.000 0.999 54 V HN 0.837 nan 8.190 nan 0.000 0.439 55 C N 4.979 123.994 119.300 -0.475 0.000 2.366 55 C HA 0.620 5.080 4.460 0.000 0.000 0.345 55 C C 0.093 174.785 174.990 -0.498 0.000 1.209 55 C CA -0.706 58.014 59.018 -0.497 0.000 2.050 55 C CB 0.568 27.830 27.740 -0.797 0.000 2.359 55 C HN 0.765 nan 8.230 nan 0.000 0.527 56 F N 2.103 122.149 119.950 0.160 0.000 2.438 56 F HA 0.287 4.814 4.527 0.000 0.000 0.315 56 F C -1.193 174.735 175.800 0.214 0.000 1.258 56 F CA -1.989 56.117 58.000 0.177 0.000 1.180 56 F CB 0.049 39.168 39.000 0.198 0.000 1.412 56 F HN 0.472 nan 8.300 nan 0.000 0.544 57 P HA -0.172 nan 4.420 nan 0.000 0.218 57 P C 1.457 178.876 177.300 0.198 0.000 1.146 57 P CA 1.437 64.736 63.100 0.332 0.000 0.820 57 P CB 0.297 32.133 31.700 0.227 0.000 0.778 58 G N -1.032 107.870 108.800 0.170 0.000 3.126 58 G HA2 0.328 4.288 3.960 0.000 0.000 0.224 58 G HA3 0.328 4.288 3.960 0.000 0.000 0.224 58 G C 0.528 175.487 174.900 0.098 0.000 1.142 58 G CA 0.193 45.350 45.100 0.095 0.000 0.759 58 G HN 0.434 nan 8.290 nan 0.000 0.550 59 A N 1.209 124.126 122.820 0.162 0.000 2.454 59 A HA 0.538 4.858 4.320 0.000 0.000 0.260 59 A C -0.893 176.768 177.584 0.128 0.000 1.106 59 A CA -0.885 51.236 52.037 0.139 0.000 0.780 59 A CB 0.955 20.054 19.000 0.165 0.000 1.044 59 A HN 0.104 nan 8.150 nan 0.000 0.498 60 P HA 0.023 nan 4.420 nan 0.000 0.222 60 P C 1.181 178.616 177.300 0.224 0.000 1.153 60 P CA 1.133 64.341 63.100 0.181 0.000 0.798 60 P CB 0.082 31.848 31.700 0.110 0.000 0.796 61 G N 0.090 108.958 108.800 0.113 0.000 2.527 61 G HA2 0.125 4.085 3.960 0.000 0.000 0.279 61 G HA3 0.125 4.085 3.960 0.000 0.000 0.279 61 G C 0.725 175.678 174.900 0.088 0.000 1.374 61 G CA 0.299 45.428 45.100 0.048 0.000 1.053 61 G HN 0.183 nan 8.290 nan 0.000 0.539 62 S N -1.589 114.121 115.700 0.017 0.000 2.554 62 S HA 0.253 4.723 4.470 0.000 0.000 0.226 62 S C 0.755 175.397 174.600 0.070 0.000 0.980 62 S CA -0.365 57.865 58.200 0.050 0.000 0.939 62 S CB 0.390 63.586 63.200 -0.007 0.000 0.832 62 S HN 0.416 nan 8.310 nan 0.000 0.486 63 R N 2.100 122.608 120.500 0.014 0.000 2.230 63 R HA 0.415 4.755 4.340 0.000 0.000 0.337 63 R C 0.718 177.131 176.300 0.188 0.000 1.063 63 R CA -0.175 55.947 56.100 0.038 0.000 0.935 63 R CB 0.373 30.518 30.300 -0.258 0.000 1.121 63 R HN 0.533 nan 8.270 nan 0.000 0.486 64 I N -1.699 119.097 120.570 0.377 0.000 4.018 64 I HA 0.436 4.606 4.170 0.000 0.000 0.337 64 I C 0.503 177.090 176.117 0.783 0.000 1.327 64 I CA -0.216 61.402 61.300 0.530 0.000 1.100 64 I CB 0.944 39.194 38.000 0.416 0.000 1.025 64 I HN 0.487 nan 8.210 nan 0.000 0.396 65 G N 1.033 110.293 108.800 0.767 0.000 2.619 65 G HA2 0.770 4.730 3.960 0.000 0.000 0.305 65 G HA3 0.770 4.730 3.960 0.000 0.000 0.305 65 G C -2.041 173.232 174.900 0.621 0.000 1.330 65 G CA -0.254 45.216 45.100 0.617 0.000 0.789 65 G HN 0.475 nan 8.290 nan 0.000 0.487 66 A N -0.410 122.603 122.820 0.321 0.000 2.565 66 A HA 0.675 4.995 4.320 0.000 0.000 0.298 66 A C -1.500 176.164 177.584 0.134 0.000 1.062 66 A CA -0.492 51.667 52.037 0.203 0.000 0.723 66 A CB 1.040 20.197 19.000 0.261 0.000 1.282 66 A HN 1.162 nan 8.150 nan 0.000 0.400 67 H N 1.875 120.826 119.070 -0.199 0.000 2.466 67 H HA 0.670 5.226 4.556 0.000 0.000 0.338 67 H C -1.638 173.492 175.328 -0.329 0.000 1.091 67 H CA -0.275 55.674 56.048 -0.165 0.000 1.207 67 H CB 0.874 30.517 29.762 -0.199 0.000 1.466 67 H HN 0.625 nan 8.280 nan 0.000 0.493 68 Y N 2.928 122.951 120.300 -0.462 0.000 2.509 68 Y HA 0.444 4.994 4.550 0.000 0.000 0.341 68 Y C 0.190 175.697 175.900 -0.656 0.000 1.038 68 Y CA -0.840 56.949 58.100 -0.519 0.000 1.089 68 Y CB 1.679 39.920 38.460 -0.365 0.000 1.241 68 Y HN 0.490 nan 8.280 nan 0.000 0.468 69 R N 0.791 121.065 120.500 -0.377 0.000 2.803 69 R HA 0.347 4.687 4.340 0.000 0.000 0.276 69 R C -1.759 174.397 176.300 -0.239 0.000 0.978 69 R CA -0.954 54.996 56.100 -0.251 0.000 0.939 69 R CB 1.770 31.982 30.300 -0.147 0.000 1.179 69 R HN 0.688 nan 8.270 nan 0.000 0.472 70 W N 2.749 123.998 121.300 -0.085 0.000 2.316 70 W HA 0.152 4.812 4.660 0.000 0.000 0.311 70 W C 0.464 176.960 176.519 -0.038 0.000 1.217 70 W CA -0.391 56.916 57.345 -0.063 0.000 1.199 70 W CB 0.596 30.005 29.460 -0.085 0.000 1.202 70 W HN 0.541 nan 8.180 nan 0.000 0.528 71 N N 1.728 120.550 118.700 0.204 0.000 2.453 71 N HA 0.116 4.856 4.740 0.000 0.000 0.253 71 N C 0.926 176.514 175.510 0.129 0.000 1.252 71 N CA 0.289 53.414 53.050 0.125 0.000 0.917 71 N CB 0.499 39.037 38.487 0.085 0.000 1.117 71 N HN 0.563 nan 8.380 nan 0.000 0.442 72 A N 1.015 123.882 122.820 0.079 0.000 2.093 72 A HA -0.285 4.035 4.320 0.000 0.000 0.222 72 A C 1.747 179.352 177.584 0.036 0.000 1.162 72 A CA 1.792 53.861 52.037 0.053 0.000 0.655 72 A CB -0.795 18.226 19.000 0.034 0.000 0.805 72 A HN 0.793 nan 8.150 nan 0.000 0.461 73 N N -0.655 118.074 118.700 0.048 0.000 2.336 73 N HA -0.021 4.719 4.740 0.000 0.000 0.189 73 N C 0.040 175.563 175.510 0.022 0.000 1.113 73 N CA 0.400 53.466 53.050 0.027 0.000 0.858 73 N CB -0.145 38.361 38.487 0.031 0.000 0.970 73 N HN 0.373 nan 8.380 nan 0.000 0.471 74 Q N -1.117 118.717 119.800 0.057 0.000 2.480 74 Q HA -0.204 4.136 4.340 0.000 0.000 0.265 74 Q C 0.416 176.486 176.000 0.117 0.000 1.072 74 Q CA 1.118 56.922 55.803 0.002 0.000 1.018 74 Q CB -2.527 26.069 28.738 -0.236 0.000 1.433 74 Q HN 0.345 nan 8.270 nan 0.000 0.513 75 T N -1.596 113.073 114.554 0.191 0.000 2.852 75 T HA 0.222 4.572 4.350 0.000 0.000 0.256 75 T C 0.849 175.692 174.700 0.239 0.000 1.038 75 T CA 1.243 63.439 62.100 0.159 0.000 1.141 75 T CB 0.323 69.245 68.868 0.091 0.000 0.869 75 T HN 0.554 nan 8.240 nan 0.000 0.439 76 G N -0.423 108.524 108.800 0.246 0.000 2.749 76 G HA2 0.650 4.610 3.960 0.000 0.000 0.300 76 G HA3 0.650 4.610 3.960 0.000 0.000 0.300 76 G C -1.831 172.994 174.900 -0.124 0.000 1.352 76 G CA -0.858 44.290 45.100 0.081 0.000 0.789 76 G HN 0.229 nan 8.290 nan 0.000 0.509 77 L N -0.070 120.962 121.223 -0.319 0.000 2.344 77 L HA 0.587 4.927 4.340 0.000 0.000 0.272 77 L C -0.284 176.514 176.870 -0.120 0.000 1.035 77 L CA -0.702 53.904 54.840 -0.390 0.000 0.807 77 L CB 1.916 43.672 42.059 -0.505 0.000 1.237 77 L HN 0.498 nan 8.230 nan 0.000 0.442 78 E N 1.647 121.785 120.200 -0.102 0.000 2.220 78 E HA 0.224 4.574 4.350 0.000 0.000 0.256 78 E C -1.211 175.309 176.600 -0.133 0.000 0.881 78 E CA -0.624 55.738 56.400 -0.063 0.000 0.766 78 E CB 2.094 31.751 29.700 -0.071 0.000 1.187 78 E HN 0.272 nan 8.360 nan 0.000 0.419 79 F N 3.144 122.918 119.950 -0.293 0.000 2.578 79 F HA -0.030 4.497 4.527 0.000 0.000 0.376 79 F C 0.888 176.424 175.800 -0.440 0.000 1.085 79 F CA 0.600 58.234 58.000 -0.610 0.000 1.260 79 F CB 0.669 39.325 39.000 -0.573 0.000 1.095 79 F HN 0.510 nan 8.300 nan 0.000 0.573 80 D N 2.560 122.167 120.400 -1.323 0.000 2.584 80 D HA 0.102 4.742 4.640 0.000 0.000 0.254 80 D C -0.543 175.037 176.300 -1.200 0.000 1.085 80 D CA 1.093 54.535 54.000 -0.931 0.000 0.971 80 D CB 0.225 40.701 40.800 -0.540 0.000 1.103 80 D HN 0.707 nan 8.370 nan 0.000 0.453 81 Q N -2.150 116.806 119.800 -1.406 0.000 2.702 81 Q HA 0.294 4.634 4.340 0.000 0.000 0.289 81 Q C -1.505 174.231 176.000 -0.440 0.000 0.923 81 Q CA -1.037 54.294 55.803 -0.787 0.000 0.787 81 Q CB 0.390 28.949 28.738 -0.299 0.000 1.476 81 Q HN 0.118 nan 8.270 nan 0.000 0.402 82 W N 1.043 122.373 121.300 0.050 0.000 2.150 82 W HA 0.425 5.086 4.660 0.000 0.000 0.341 82 W C -0.193 176.291 176.519 -0.059 0.000 1.276 82 W CA -0.454 56.968 57.345 0.127 0.000 1.238 82 W CB 0.638 30.203 29.460 0.176 0.000 1.128 82 W HN 0.359 nan 8.180 nan 0.000 0.581 83 L N 3.277 124.663 121.223 0.273 0.000 2.264 83 L HA 0.316 4.656 4.340 0.000 0.000 0.287 83 L C 0.076 177.201 176.870 0.424 0.000 1.039 83 L CA -0.298 54.590 54.840 0.080 0.000 0.829 83 L CB 0.253 42.388 42.059 0.126 0.000 1.211 83 L HN 0.532 nan 8.230 nan 0.000 0.427 84 E N 1.204 121.724 120.200 0.534 0.000 2.390 84 E HA 0.477 4.827 4.350 0.000 0.000 0.249 84 E C -0.506 176.291 176.600 0.328 0.000 0.981 84 E CA -0.780 55.846 56.400 0.378 0.000 0.860 84 E CB 1.499 31.353 29.700 0.257 0.000 1.278 84 E HN 0.396 nan 8.360 nan 0.000 0.416 85 T N 0.078 114.742 114.554 0.183 0.000 2.909 85 T HA 0.046 4.396 4.350 0.000 0.000 0.286 85 T C 1.337 176.067 174.700 0.051 0.000 1.002 85 T CA -0.285 61.879 62.100 0.107 0.000 1.074 85 T CB 1.390 70.313 68.868 0.091 0.000 0.984 85 T HN 0.604 nan 8.240 nan 0.000 0.495 86 S N 1.657 117.354 115.700 -0.004 0.000 2.389 86 S HA -0.228 4.242 4.470 0.000 0.000 0.231 86 S C 0.788 175.392 174.600 0.007 0.000 1.052 86 S CA 1.024 59.210 58.200 -0.024 0.000 1.053 86 S CB -0.421 62.757 63.200 -0.036 0.000 0.886 86 S HN 0.776 nan 8.310 nan 0.000 0.456 87 Q N 1.039 120.849 119.800 0.017 0.000 2.282 87 Q HA 0.327 4.667 4.340 0.000 0.000 0.260 87 Q C -1.703 174.305 176.000 0.015 0.000 0.964 87 Q CA -0.695 55.120 55.803 0.020 0.000 0.880 87 Q CB 1.240 29.997 28.738 0.031 0.000 1.286 87 Q HN 0.205 nan 8.270 nan 0.000 0.445 88 D N 3.901 124.308 120.400 0.012 0.000 2.374 88 D HA 0.076 4.716 4.640 0.000 0.000 0.240 88 D C 0.796 177.101 176.300 0.009 0.000 1.229 88 D CA 0.205 54.205 54.000 0.000 0.000 0.895 88 D CB 0.697 41.493 40.800 -0.006 0.000 1.046 88 D HN 0.654 nan 8.370 nan 0.000 0.498 89 L N 3.607 124.827 121.223 -0.004 0.000 2.201 89 L HA -0.166 4.174 4.340 0.000 0.000 0.212 89 L C 2.228 179.159 176.870 0.103 0.000 1.105 89 L CA 0.918 55.793 54.840 0.058 0.000 0.775 89 L CB -0.231 41.758 42.059 -0.116 0.000 0.913 89 L HN 0.452 nan 8.230 nan 0.000 0.440 90 K N 0.028 120.437 120.400 0.014 0.000 2.555 90 K HA -0.121 4.199 4.320 0.000 0.000 0.193 90 K C 1.471 178.051 176.600 -0.033 0.000 1.032 90 K CA 0.802 57.083 56.287 -0.011 0.000 1.004 90 K CB -0.075 32.398 32.500 -0.044 0.000 0.804 90 K HN 0.277 nan 8.250 nan 0.000 0.496 91 K N 0.118 120.497 120.400 -0.035 0.000 2.361 91 K HA 0.120 4.440 4.320 0.000 0.000 0.196 91 K C 1.489 178.009 176.600 -0.134 0.000 1.039 91 K CA 0.692 56.938 56.287 -0.068 0.000 1.001 91 K CB 0.513 32.982 32.500 -0.052 0.000 0.795 91 K HN 0.272 nan 8.250 nan 0.000 0.495 92 A N 0.092 122.795 122.820 -0.195 0.000 2.226 92 A HA 0.327 4.647 4.320 0.000 0.000 0.207 92 A C -0.000 177.075 177.584 -0.848 0.000 1.293 92 A CA -0.163 51.548 52.037 -0.543 0.000 0.968 92 A CB 0.545 19.125 19.000 -0.700 0.000 1.044 92 A HN 0.083 nan 8.150 nan 0.000 0.493 93 F N -0.845 119.076 119.950 -0.049 0.000 2.588 93 F HA 0.462 4.989 4.527 0.000 0.000 0.310 93 F C 0.591 176.350 175.800 -0.068 0.000 1.082 93 F CA -1.035 56.945 58.000 -0.033 0.000 0.929 93 F CB 1.548 40.537 39.000 -0.019 0.000 1.254 93 F HN -0.146 nan 8.300 nan 0.000 0.455 94 N N 0.298 119.061 118.700 0.105 0.000 2.414 94 N HA 0.077 4.817 4.740 0.000 0.000 0.177 94 N C -0.996 174.303 175.510 -0.351 0.000 1.062 94 N CA 0.599 53.554 53.050 -0.158 0.000 0.890 94 N CB 0.320 38.677 38.487 -0.217 0.000 1.070 94 N HN 0.455 nan 8.380 nan 0.000 0.454 95 Y N -0.817 119.570 120.300 0.145 0.000 2.524 95 Y HA 0.674 5.224 4.550 0.000 0.000 0.347 95 Y C 0.421 176.466 175.900 0.242 0.000 1.005 95 Y CA -1.135 57.070 58.100 0.175 0.000 1.025 95 Y CB 2.501 41.046 38.460 0.141 0.000 1.275 95 Y HN -0.116 nan 8.280 nan 0.000 0.460 96 G N 1.720 110.776 108.800 0.427 0.000 2.732 96 G HA2 0.710 4.670 3.960 0.000 0.000 0.296 96 G HA3 0.710 4.670 3.960 0.000 0.000 0.296 96 G C -1.860 173.101 174.900 0.101 0.000 1.448 96 G CA -1.180 44.089 45.100 0.282 0.000 0.911 96 G HN 0.519 nan 8.290 nan 0.000 0.528 97 R N -0.282 120.166 120.500 -0.087 0.000 2.854 97 R HA 0.678 5.018 4.340 0.000 0.000 0.271 97 R C -1.128 175.150 176.300 -0.036 0.000 0.996 97 R CA -0.973 55.025 56.100 -0.169 0.000 0.961 97 R CB 2.428 32.461 30.300 -0.445 0.000 1.182 97 R HN 0.393 nan 8.270 nan 0.000 0.479 98 L N 2.622 123.808 121.223 -0.061 0.000 2.264 98 L HA 0.340 4.680 4.340 0.000 0.000 0.289 98 L C 0.284 177.086 176.870 -0.113 0.000 1.044 98 L CA 0.204 54.953 54.840 -0.151 0.000 0.807 98 L CB 0.821 42.793 42.059 -0.144 0.000 1.192 98 L HN 0.747 nan 8.230 nan 0.000 0.425 99 I N 2.134 122.629 120.570 -0.125 0.000 2.206 99 I HA 0.027 4.197 4.170 0.000 0.000 0.239 99 I C 0.470 176.591 176.117 0.007 0.000 1.078 99 I CA 0.951 62.257 61.300 0.009 0.000 1.367 99 I CB -0.159 37.863 38.000 0.037 0.000 1.078 99 I HN 0.792 nan 8.210 nan 0.000 0.413 100 S N -0.131 115.513 115.700 -0.095 0.000 2.552 100 S HA 0.649 5.119 4.470 0.000 0.000 0.272 100 S C -0.720 173.790 174.600 -0.150 0.000 1.150 100 S CA -1.001 57.142 58.200 -0.095 0.000 0.849 100 S CB 2.837 65.991 63.200 -0.077 0.000 1.113 100 S HN 0.290 nan 8.310 nan 0.000 0.458 101 R N 0.572 120.998 120.500 -0.124 0.000 2.739 101 R HA 0.716 5.056 4.340 0.000 0.000 0.271 101 R C -2.164 174.050 176.300 -0.143 0.000 1.010 101 R CA -0.738 55.261 56.100 -0.169 0.000 0.897 101 R CB 1.757 31.946 30.300 -0.186 0.000 1.236 101 R HN 0.894 nan 8.270 nan 0.000 0.466 102 K N 2.887 123.148 120.400 -0.232 0.000 2.571 102 K HA 0.224 4.544 4.320 0.000 0.000 0.252 102 K C -2.042 174.414 176.600 -0.240 0.000 0.956 102 K CA -0.608 55.574 56.287 -0.174 0.000 0.822 102 K CB 1.185 33.587 32.500 -0.162 0.000 1.286 102 K HN 0.474 nan 8.250 nan 0.000 0.439 103 Y N 1.497 121.767 120.300 -0.052 0.000 2.342 103 Y HA 0.312 4.862 4.550 0.000 0.000 0.334 103 Y C 0.160 176.029 175.900 -0.051 0.000 1.067 103 Y CA -0.605 57.485 58.100 -0.017 0.000 1.128 103 Y CB 1.349 39.821 38.460 0.019 0.000 1.200 103 Y HN 0.438 nan 8.280 nan 0.000 0.464 104 D N 4.052 124.519 120.400 0.110 0.000 2.440 104 D HA 0.406 5.046 4.640 0.000 0.000 0.239 104 D C -1.106 175.241 176.300 0.078 0.000 1.084 104 D CA -0.205 53.829 54.000 0.057 0.000 0.843 104 D CB 0.840 41.656 40.800 0.027 0.000 1.097 104 D HN 0.524 nan 8.370 nan 0.000 0.531 105 I N 4.128 124.739 120.570 0.069 0.000 2.389 105 I HA 0.291 4.461 4.170 0.000 0.000 0.288 105 I C 0.189 176.329 176.117 0.038 0.000 0.999 105 I CA -0.477 60.855 61.300 0.053 0.000 1.129 105 I CB 1.501 39.534 38.000 0.054 0.000 1.288 105 I HN 0.328 nan 8.210 nan 0.000 0.444 106 Q N 3.884 123.695 119.800 0.018 0.000 2.814 106 Q HA 0.543 4.883 4.340 0.000 0.000 0.322 106 Q C -1.304 174.687 176.000 -0.015 0.000 0.861 106 Q CA -1.097 54.713 55.803 0.012 0.000 0.773 106 Q CB 1.715 30.468 28.738 0.026 0.000 1.423 106 Q HN 0.532 nan 8.270 nan 0.000 0.495 107 S N -0.196 115.497 115.700 -0.012 0.000 2.480 107 S HA 0.428 4.898 4.470 0.000 0.000 0.286 107 S C 0.093 174.686 174.600 -0.011 0.000 1.180 107 S CA -0.078 58.108 58.200 -0.025 0.000 1.075 107 S CB 1.151 64.338 63.200 -0.022 0.000 0.996 107 S HN 0.738 nan 8.310 nan 0.000 0.487 108 S N 1.791 117.482 115.700 -0.015 0.000 2.552 108 S HA 0.320 4.790 4.470 0.000 0.000 0.246 108 S C 0.284 174.881 174.600 -0.005 0.000 1.019 108 S CA -0.602 57.595 58.200 -0.006 0.000 1.045 108 S CB -0.499 62.698 63.200 -0.005 0.000 0.784 108 S HN 0.723 nan 8.310 nan 0.000 0.453 119 G N 0.647 109.460 108.800 0.021 0.000 2.352 119 G HA2 0.373 4.333 3.960 0.000 0.000 0.303 119 G HA3 0.373 4.333 3.960 0.000 0.000 0.303 119 G C -1.079 173.852 174.900 0.051 0.000 1.593 119 G CA -0.125 44.995 45.100 0.033 0.000 0.963 119 G HN 0.720 nan 8.290 nan 0.000 0.685 120 T N -1.705 112.887 114.554 0.063 0.000 2.888 120 T HA 0.868 5.218 4.350 0.000 0.000 0.288 120 T C -0.540 174.304 174.700 0.241 0.000 1.063 120 T CA -0.964 61.209 62.100 0.123 0.000 1.010 120 T CB 2.158 71.094 68.868 0.114 0.000 1.214 120 T HN 0.836 nan 8.240 nan 0.000 0.533 121 L N 1.276 122.669 121.223 0.283 0.000 2.436 121 L HA 0.564 4.904 4.340 0.000 0.000 0.268 121 L C -1.034 175.951 176.870 0.192 0.000 0.974 121 L CA -1.028 53.993 54.840 0.301 0.000 0.826 121 L CB 2.309 44.480 42.059 0.186 0.000 1.291 121 L HN 0.627 nan 8.230 nan 0.000 0.406 122 N N 1.952 120.663 118.700 0.018 0.000 2.362 122 N HA 0.807 5.547 4.740 0.000 0.000 0.298 122 N C -1.081 174.349 175.510 -0.132 0.000 1.048 122 N CA -0.301 52.595 53.050 -0.257 0.000 0.858 122 N CB 2.324 40.306 38.487 -0.840 0.000 1.218 122 N HN 0.689 nan 8.380 nan 0.000 0.488 123 A N 0.833 123.595 122.820 -0.097 0.000 2.427 123 A HA 0.891 5.211 4.320 0.000 0.000 0.298 123 A C -1.392 176.154 177.584 -0.064 0.000 1.036 123 A CA -0.595 51.406 52.037 -0.060 0.000 0.701 123 A CB 1.091 20.080 19.000 -0.018 0.000 1.250 123 A HN 0.671 nan 8.150 nan 0.000 0.412 124 A N 1.122 123.908 122.820 -0.057 0.000 2.520 124 A HA 0.787 5.107 4.320 0.000 0.000 0.298 124 A C -0.439 177.140 177.584 -0.008 0.000 1.051 124 A CA -0.391 51.624 52.037 -0.037 0.000 0.690 124 A CB 1.296 20.274 19.000 -0.036 0.000 1.281 124 A HN 0.818 nan 8.150 nan 0.000 0.402 125 T N 2.482 117.037 114.554 0.003 0.000 2.762 125 T HA 0.430 4.780 4.350 0.000 0.000 0.303 125 T C -0.714 174.032 174.700 0.076 0.000 0.977 125 T CA 0.318 62.431 62.100 0.022 0.000 0.961 125 T CB -0.556 68.305 68.868 -0.011 0.000 0.944 125 T HN 0.443 nan 8.240 nan 0.000 0.481 126 F N 3.218 123.136 119.950 -0.053 0.000 2.410 126 F HA 0.290 4.817 4.527 0.000 0.000 0.348 126 F C 0.945 176.730 175.800 -0.024 0.000 1.106 126 F CA -1.206 56.770 58.000 -0.040 0.000 1.163 126 F CB 0.849 39.824 39.000 -0.042 0.000 1.129 126 F HN 0.524 nan 8.300 nan 0.000 0.516 127 E N 4.634 124.428 120.200 -0.678 0.000 2.320 127 E HA 0.303 4.654 4.350 0.000 0.000 0.234 127 E C 0.348 176.562 176.600 -0.643 0.000 1.290 127 E CA -0.211 55.892 56.400 -0.495 0.000 1.545 127 E CB 0.059 29.573 29.700 -0.310 0.000 1.379 127 E HN 0.813 nan 8.360 nan 0.000 0.437 128 G N -0.033 108.261 108.800 -0.845 0.000 2.782 128 G HA2 0.322 4.282 3.960 0.000 0.000 0.304 128 G HA3 0.322 4.282 3.960 0.000 0.000 0.304 128 G C -0.591 174.367 174.900 0.098 0.000 1.315 128 G CA -0.571 44.298 45.100 -0.385 0.000 0.791 128 G HN 0.089 nan 8.290 nan 0.000 0.519 129 S N -0.599 115.254 115.700 0.256 0.000 2.645 129 S HA 0.225 4.695 4.470 0.000 0.000 0.266 129 S C 1.464 176.266 174.600 0.338 0.000 1.258 129 S CA -0.503 57.873 58.200 0.294 0.000 0.990 129 S CB 1.467 64.826 63.200 0.266 0.000 0.967 129 S HN 0.665 nan 8.310 nan 0.000 0.556 130 L N 2.384 123.760 121.223 0.255 0.000 2.083 130 L HA -0.095 4.245 4.340 0.000 0.000 0.209 130 L C 2.293 179.200 176.870 0.061 0.000 1.083 130 L CA 2.296 57.217 54.840 0.136 0.000 0.752 130 L CB -1.208 40.940 42.059 0.148 0.000 0.899 130 L HN 0.822 nan 8.230 nan 0.000 0.433 131 S N -1.812 113.954 115.700 0.110 0.000 2.481 131 S HA -0.097 4.373 4.470 0.000 0.000 0.231 131 S C 1.598 176.237 174.600 0.065 0.000 0.996 131 S CA 0.793 59.031 58.200 0.063 0.000 0.942 131 S CB -0.571 62.678 63.200 0.082 0.000 0.768 131 S HN 0.646 nan 8.310 nan 0.000 0.520 132 E N 0.745 121.030 120.200 0.142 0.000 2.502 132 E HA 0.169 4.519 4.350 0.000 0.000 0.194 132 E C -0.512 176.096 176.600 0.013 0.000 1.062 132 E CA -0.150 56.359 56.400 0.182 0.000 0.867 132 E CB 0.363 30.281 29.700 0.363 0.000 0.888 132 E HN 0.324 nan 8.360 nan 0.000 0.510 133 V N 2.117 121.899 119.914 -0.220 0.000 2.508 133 V HA -0.036 4.084 4.120 0.000 0.000 0.281 133 V C 1.159 177.111 176.094 -0.236 0.000 1.041 133 V CA 0.316 62.334 62.300 -0.471 0.000 1.016 133 V CB 1.238 32.759 31.823 -0.504 0.000 0.984 133 V HN 0.201 nan 8.190 nan 0.000 0.478 134 E N 2.272 122.351 120.200 -0.203 0.000 2.028 134 E HA -0.038 4.312 4.350 0.000 0.000 0.191 134 E C 0.704 177.245 176.600 -0.099 0.000 0.988 134 E CA 0.950 57.286 56.400 -0.107 0.000 0.799 134 E CB 0.171 29.829 29.700 -0.071 0.000 0.755 134 E HN 0.567 nan 8.360 nan 0.000 0.447 135 S N -1.034 114.597 115.700 -0.116 0.000 2.564 135 S HA 0.407 4.877 4.470 0.000 0.000 0.274 135 S C -0.460 174.089 174.600 -0.084 0.000 1.124 135 S CA -0.697 57.460 58.200 -0.073 0.000 0.869 135 S CB 1.129 64.307 63.200 -0.037 0.000 1.105 135 S HN 0.117 nan 8.310 nan 0.000 0.472 136 L N 2.657 123.866 121.223 -0.023 0.000 2.910 136 L HA 0.260 4.600 4.340 0.000 0.000 0.252 136 L C 0.269 177.247 176.870 0.180 0.000 1.195 136 L CA -0.067 54.775 54.840 0.002 0.000 1.003 136 L CB 0.411 42.414 42.059 -0.093 0.000 1.328 136 L HN 0.612 nan 8.230 nan 0.000 0.540 137 T N -0.838 113.801 114.554 0.140 0.000 2.939 137 T HA -0.170 4.180 4.350 0.000 0.000 0.319 137 T C 0.905 175.664 174.700 0.098 0.000 1.082 137 T CA 0.324 62.489 62.100 0.109 0.000 1.133 137 T CB 0.742 69.621 68.868 0.017 0.000 1.019 137 T HN 0.208 nan 8.240 nan 0.000 0.548 138 Y N 3.324 123.603 120.300 -0.034 0.000 2.151 138 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 138 Y C 2.146 178.026 175.900 -0.033 0.000 1.166 138 Y CA 1.847 59.927 58.100 -0.032 0.000 1.163 138 Y CB -0.134 38.275 38.460 -0.085 0.000 0.974 138 Y HN 0.607 nan 8.280 nan 0.000 0.511 139 N N -0.556 118.177 118.700 0.056 0.000 2.416 139 N HA -0.099 4.641 4.740 0.000 0.000 0.177 139 N C 1.855 177.323 175.510 -0.070 0.000 1.036 139 N CA 1.212 54.252 53.050 -0.017 0.000 0.901 139 N CB -0.250 38.269 38.487 0.053 0.000 0.976 139 N HN 0.491 nan 8.380 nan 0.000 0.444 140 S N 0.577 116.244 115.700 -0.056 0.000 2.562 140 S HA 0.133 4.603 4.470 0.000 0.000 0.221 140 S C 1.930 176.477 174.600 -0.088 0.000 0.975 140 S CA -0.094 58.071 58.200 -0.060 0.000 0.918 140 S CB -0.302 62.872 63.200 -0.044 0.000 0.772 140 S HN 0.172 nan 8.310 nan 0.000 0.531 141 L N 0.349 121.499 121.223 -0.121 0.000 2.131 141 L HA -0.016 4.324 4.340 0.000 0.000 0.210 141 L C 2.377 179.187 176.870 -0.101 0.000 1.092 141 L CA 1.031 55.793 54.840 -0.129 0.000 0.759 141 L CB -0.583 41.374 42.059 -0.170 0.000 0.903 141 L HN 0.382 nan 8.230 nan 0.000 0.435 142 M N -0.500 119.037 119.600 -0.106 0.000 2.549 142 M HA -0.070 4.410 4.480 0.000 0.000 0.260 142 M C 1.640 177.915 176.300 -0.042 0.000 1.076 142 M CA 1.013 56.268 55.300 -0.076 0.000 1.090 142 M CB -0.938 31.616 32.600 -0.077 0.000 1.418 142 M HN 0.265 nan 8.290 nan 0.000 0.486 143 S N -1.407 114.270 115.700 -0.037 0.000 2.651 143 S HA 0.330 4.800 4.470 0.000 0.000 0.246 143 S C 1.273 175.880 174.600 0.011 0.000 1.039 143 S CA -0.418 57.774 58.200 -0.013 0.000 1.013 143 S CB -0.268 62.921 63.200 -0.017 0.000 0.861 143 S HN 0.374 nan 8.310 nan 0.000 0.485 144 L N 0.802 122.038 121.223 0.022 0.000 2.446 144 L HA 0.271 4.611 4.340 0.000 0.000 0.219 144 L C 1.006 177.997 176.870 0.201 0.000 1.116 144 L CA 0.687 55.600 54.840 0.121 0.000 0.844 144 L CB 0.326 42.436 42.059 0.085 0.000 0.970 144 L HN 0.401 nan 8.230 nan 0.000 0.457 145 T N -2.531 112.075 114.554 0.085 0.000 2.885 145 T HA 0.234 4.584 4.350 0.000 0.000 0.322 145 T C 0.399 175.105 174.700 0.011 0.000 1.387 145 T CA -0.394 61.734 62.100 0.047 0.000 1.041 145 T CB 1.828 70.713 68.868 0.028 0.000 1.287 145 T HN -0.145 nan 8.240 nan 0.000 0.491 146 T N 1.709 116.262 114.554 -0.002 0.000 3.023 146 T HA 0.160 4.510 4.350 0.000 0.000 0.249 146 T C 0.737 175.423 174.700 -0.023 0.000 1.050 146 T CA -0.160 61.933 62.100 -0.011 0.000 1.088 146 T CB -0.085 68.777 68.868 -0.009 0.000 0.946 146 T HN 0.585 nan 8.240 nan 0.000 0.480 147 N N 3.792 122.475 118.700 -0.029 0.000 2.332 147 N HA -0.020 4.720 4.740 0.000 0.000 0.274 147 N C -1.725 173.755 175.510 -0.051 0.000 1.351 147 N CA -0.526 52.499 53.050 -0.041 0.000 0.875 147 N CB 0.958 39.416 38.487 -0.049 0.000 1.140 147 N HN 0.272 nan 8.380 nan 0.000 0.489 148 P HA -0.195 nan 4.420 nan 0.000 0.216 148 P C 0.737 177.983 177.300 -0.089 0.000 1.153 148 P CA 1.524 64.588 63.100 -0.059 0.000 0.858 148 P CB 0.255 31.924 31.700 -0.051 0.000 0.789 149 Q N -0.892 118.842 119.800 -0.111 0.000 2.291 149 Q HA 0.062 4.402 4.340 0.000 0.000 0.211 149 Q C 0.156 176.050 176.000 -0.175 0.000 0.925 149 Q CA 0.599 56.296 55.803 -0.177 0.000 0.949 149 Q CB -0.372 28.246 28.738 -0.200 0.000 1.015 149 Q HN 0.266 nan 8.270 nan 0.000 0.477 150 D N 1.157 121.487 120.400 -0.117 0.000 2.469 150 D HA 0.126 4.766 4.640 0.000 0.000 0.215 150 D C -0.146 176.110 176.300 -0.073 0.000 1.154 150 D CA 0.224 54.169 54.000 -0.091 0.000 0.832 150 D CB 0.687 41.450 40.800 -0.062 0.000 1.008 150 D HN 0.407 nan 8.370 nan 0.000 0.506 151 K N -1.407 118.944 120.400 -0.083 0.000 2.533 151 K HA 0.675 4.995 4.320 0.000 0.000 0.272 151 K C -1.372 175.187 176.600 -0.068 0.000 0.985 151 K CA -0.866 55.381 56.287 -0.067 0.000 0.876 151 K CB 2.378 34.845 32.500 -0.055 0.000 1.452 151 K HN -0.272 nan 8.250 nan 0.000 0.439 152 V N 2.082 121.965 119.914 -0.052 0.000 2.711 152 V HA 0.330 4.450 4.120 0.000 0.000 0.304 152 V C -1.650 174.425 176.094 -0.032 0.000 1.097 152 V CA -0.834 61.448 62.300 -0.031 0.000 0.906 152 V CB 1.964 33.785 31.823 -0.003 0.000 1.015 152 V HN 1.011 nan 8.190 nan 0.000 0.427 153 N N 3.212 121.901 118.700 -0.019 0.000 2.361 153 N HA 0.384 5.124 4.740 0.000 0.000 0.302 153 N C -0.126 175.406 175.510 0.036 0.000 1.074 153 N CA -0.739 52.299 53.050 -0.019 0.000 0.850 153 N CB 1.027 39.497 38.487 -0.028 0.000 1.228 153 N HN 0.465 nan 8.380 nan 0.000 0.491 154 N N -0.387 118.364 118.700 0.085 0.000 2.686 154 N HA -0.244 4.496 4.740 0.000 0.000 0.261 154 N C -1.036 174.536 175.510 0.103 0.000 1.001 154 N CA 0.721 53.854 53.050 0.138 0.000 0.764 154 N CB -0.774 37.782 38.487 0.115 0.000 0.898 154 N HN 0.834 nan 8.380 nan 0.000 0.544 155 Q N 0.555 120.419 119.800 0.106 0.000 2.256 155 Q HA 0.465 4.805 4.340 0.000 0.000 0.254 155 Q C -0.085 175.973 176.000 0.098 0.000 0.916 155 Q CA -0.590 55.268 55.803 0.092 0.000 0.932 155 Q CB 0.733 29.524 28.738 0.088 0.000 1.207 155 Q HN 0.362 nan 8.270 nan 0.000 0.426 156 L N 4.350 125.620 121.223 0.078 0.000 2.499 156 L HA -0.010 4.330 4.340 0.000 0.000 0.273 156 L C 1.121 178.033 176.870 0.070 0.000 1.195 156 L CA -0.445 54.436 54.840 0.069 0.000 0.882 156 L CB 0.231 42.321 42.059 0.053 0.000 1.133 156 L HN 0.636 nan 8.230 nan 0.000 0.483 157 V N 2.102 122.056 119.914 0.068 0.000 2.594 157 V HA -0.244 3.876 4.120 0.000 0.000 0.253 157 V C 2.226 178.344 176.094 0.040 0.000 1.069 157 V CA 2.242 64.576 62.300 0.057 0.000 1.082 157 V CB -0.795 31.056 31.823 0.047 0.000 0.680 157 V HN 0.997 nan 8.190 nan 0.000 0.469 158 T N -0.377 114.200 114.554 0.038 0.000 2.737 158 T HA -0.196 4.154 4.350 0.000 0.000 0.265 158 T C 1.939 176.663 174.700 0.039 0.000 1.038 158 T CA 1.454 63.573 62.100 0.032 0.000 1.144 158 T CB -0.169 68.716 68.868 0.029 0.000 0.866 158 T HN 0.478 nan 8.240 nan 0.000 0.434 159 K N 0.465 120.894 120.400 0.048 0.000 2.103 159 K HA 0.257 4.577 4.320 0.000 0.000 0.204 159 K C 1.135 177.774 176.600 0.066 0.000 1.052 159 K CA 0.533 56.854 56.287 0.057 0.000 0.945 159 K CB -0.167 32.371 32.500 0.062 0.000 0.722 159 K HN 0.477 nan 8.250 nan 0.000 0.443 160 G N 0.257 109.097 108.800 0.067 0.000 2.690 160 G HA2 -0.161 3.799 3.960 0.000 0.000 0.686 160 G HA3 -0.161 3.799 3.960 0.000 0.000 0.686 160 G C -1.040 173.913 174.900 0.089 0.000 1.277 160 G CA -0.942 44.200 45.100 0.070 0.000 0.799 160 G HN 0.008 nan 8.290 nan 0.000 0.613 161 V N 1.151 121.116 119.914 0.085 0.000 2.604 161 V HA 0.785 4.905 4.120 0.000 0.000 0.305 161 V C 0.516 176.661 176.094 0.084 0.000 1.043 161 V CA -0.314 62.045 62.300 0.099 0.000 0.888 161 V CB 2.190 34.065 31.823 0.087 0.000 0.995 161 V HN 1.064 nan 8.190 nan 0.000 0.429 162 T N 4.017 118.630 114.554 0.099 0.000 2.797 162 T HA 0.530 4.880 4.350 0.000 0.000 0.279 162 T C -0.495 174.250 174.700 0.076 0.000 0.991 162 T CA -0.283 61.812 62.100 -0.009 0.000 0.979 162 T CB 1.477 70.171 68.868 -0.289 0.000 0.943 162 T HN 0.345 nan 8.240 nan 0.000 0.444 163 V N 5.102 125.061 119.914 0.074 0.000 2.328 163 V HA 0.431 4.551 4.120 0.000 0.000 0.278 163 V C -0.391 175.798 176.094 0.157 0.000 1.021 163 V CA -0.765 61.625 62.300 0.149 0.000 0.838 163 V CB 1.079 32.974 31.823 0.122 0.000 0.999 163 V HN 0.603 nan 8.190 nan 0.000 0.447 164 L N 4.877 126.203 121.223 0.171 0.000 2.317 164 L HA 0.567 4.907 4.340 0.000 0.000 0.281 164 L C 0.001 176.951 176.870 0.133 0.000 1.024 164 L CA -0.169 54.743 54.840 0.120 0.000 0.810 164 L CB 1.714 43.907 42.059 0.224 0.000 1.240 164 L HN 0.693 nan 8.230 nan 0.000 0.427 165 N N 4.194 122.943 118.700 0.082 0.000 2.420 165 N HA 0.337 5.077 4.740 0.000 0.000 0.249 165 N C -1.395 174.127 175.510 0.021 0.000 1.033 165 N CA -0.177 52.909 53.050 0.060 0.000 0.944 165 N CB 0.338 38.853 38.487 0.046 0.000 1.113 165 N HN 0.586 nan 8.380 nan 0.000 0.502 166 L N 4.838 126.070 121.223 0.016 0.000 2.265 166 L HA 0.438 4.778 4.340 0.000 0.000 0.288 166 L C -1.746 175.083 176.870 -0.068 0.000 1.058 166 L CA -2.033 52.795 54.840 -0.020 0.000 0.809 166 L CB 0.908 42.961 42.059 -0.010 0.000 1.179 166 L HN 0.444 nan 8.230 nan 0.000 0.429 167 P HA -0.115 nan 4.420 nan 0.000 0.259 167 P C 0.180 177.320 177.300 -0.266 0.000 1.163 167 P CA 0.360 63.338 63.100 -0.204 0.000 0.760 167 P CB 0.346 31.849 31.700 -0.329 0.000 0.762 168 T N 2.595 117.020 114.554 -0.215 0.000 3.379 168 T HA 0.514 4.864 4.350 0.000 0.000 0.274 168 T C 0.318 174.873 174.700 -0.241 0.000 1.555 168 T CA 0.250 62.235 62.100 -0.191 0.000 1.297 168 T CB -1.570 67.234 68.868 -0.106 0.000 1.132 168 T HN 0.762 nan 8.240 nan 0.000 0.722 169 G N 2.215 110.762 108.800 -0.421 0.000 2.697 169 G HA2 0.078 4.038 3.960 0.000 0.000 0.686 169 G HA3 0.078 4.038 3.960 0.000 0.000 0.686 169 G C -0.948 173.643 174.900 -0.515 0.000 1.179 169 G CA -0.891 43.965 45.100 -0.406 0.000 0.765 169 G HN 0.428 nan 8.290 nan 0.000 0.649 170 F N -0.039 119.917 119.950 0.009 0.000 2.544 170 F HA 0.720 5.247 4.527 0.000 0.000 0.378 170 F C 1.338 177.126 175.800 -0.020 0.000 1.112 170 F CA 0.261 58.261 58.000 0.001 0.000 1.115 170 F CB 0.592 39.597 39.000 0.008 0.000 1.436 170 F HN 0.522 nan 8.300 nan 0.000 0.496 171 D N 0.090 120.604 120.400 0.189 0.000 2.837 171 D HA -0.184 4.456 4.640 0.000 0.000 0.230 171 D C -0.452 175.870 176.300 0.036 0.000 1.152 171 D CA 0.516 54.563 54.000 0.078 0.000 0.736 171 D CB -0.878 39.967 40.800 0.076 0.000 1.084 171 D HN 0.588 nan 8.370 nan 0.000 0.429 172 K N -0.012 120.395 120.400 0.012 0.000 2.218 172 K HA 0.566 4.886 4.320 0.000 0.000 0.276 172 K C -2.427 174.148 176.600 -0.042 0.000 1.022 172 K CA -1.441 54.837 56.287 -0.016 0.000 0.946 172 K CB 1.292 33.774 32.500 -0.031 0.000 1.000 172 K HN -0.058 nan 8.250 nan 0.000 0.468 173 P HA 0.034 nan 4.420 nan 0.000 0.279 173 P C -1.056 176.259 177.300 0.024 0.000 1.252 173 P CA -0.452 62.668 63.100 0.034 0.000 0.811 173 P CB 0.354 32.092 31.700 0.064 0.000 1.035 174 Y N 0.291 120.610 120.300 0.032 0.000 2.605 174 Y HA 0.061 4.611 4.550 0.000 0.000 0.336 174 Y C 1.145 177.143 175.900 0.162 0.000 1.111 174 Y CA 0.460 58.609 58.100 0.081 0.000 1.422 174 Y CB -0.043 38.435 38.460 0.029 0.000 1.193 174 Y HN 0.045 nan 8.280 nan 0.000 0.526 175 V N 5.133 125.207 119.914 0.266 0.000 2.834 175 V HA 0.223 4.343 4.120 0.000 0.000 0.301 175 V C 0.160 176.431 176.094 0.295 0.000 1.066 175 V CA -0.855 61.581 62.300 0.226 0.000 1.052 175 V CB 1.419 33.313 31.823 0.118 0.000 1.021 175 V HN 0.593 nan 8.190 nan 0.000 0.480 176 R N 3.910 124.517 120.500 0.178 0.000 2.248 176 R HA 0.386 4.726 4.340 0.000 0.000 0.328 176 R C -0.476 175.770 176.300 -0.089 0.000 1.067 176 R CA -0.098 55.944 56.100 -0.097 0.000 0.924 176 R CB -0.074 30.139 30.300 -0.145 0.000 1.013 176 R HN 0.627 nan 8.270 nan 0.000 0.454 177 L N 2.965 124.119 121.223 -0.115 0.000 2.476 177 L HA 0.145 4.485 4.340 0.000 0.000 0.264 177 L C 0.422 177.227 176.870 -0.108 0.000 1.224 177 L CA 0.141 54.934 54.840 -0.078 0.000 0.821 177 L CB 0.424 42.452 42.059 -0.052 0.000 1.101 177 L HN 0.598 nan 8.230 nan 0.000 0.488 178 E N 1.421 121.570 120.200 -0.086 0.000 2.127 178 E HA 0.060 4.410 4.350 0.000 0.000 0.262 178 E C -0.916 175.637 176.600 -0.080 0.000 1.144 178 E CA -0.434 55.915 56.400 -0.085 0.000 1.144 178 E CB 0.071 29.725 29.700 -0.076 0.000 1.297 178 E HN 0.442 nan 8.360 nan 0.000 0.469 179 D N 1.388 121.733 120.400 -0.091 0.000 2.344 179 D HA 0.005 4.645 4.640 0.000 0.000 0.244 179 D C 0.063 176.324 176.300 -0.065 0.000 1.134 179 D CA -0.314 53.639 54.000 -0.078 0.000 0.930 179 D CB 1.191 41.938 40.800 -0.089 0.000 1.175 179 D HN 0.208 nan 8.370 nan 0.000 0.437 180 E N -0.119 120.048 120.200 -0.055 0.000 2.266 180 E HA 0.258 4.608 4.350 0.000 0.000 0.277 180 E C -0.660 175.915 176.600 -0.042 0.000 1.018 180 E CA -0.629 55.745 56.400 -0.044 0.000 0.840 180 E CB 0.852 30.529 29.700 -0.038 0.000 1.082 180 E HN 0.436 nan 8.360 nan 0.000 0.395 181 T N 4.180 118.714 114.554 -0.034 0.000 2.922 181 T HA 0.327 4.677 4.350 0.000 0.000 0.285 181 T C -2.343 172.342 174.700 -0.025 0.000 1.005 181 T CA -1.494 60.588 62.100 -0.029 0.000 1.061 181 T CB 1.011 69.865 68.868 -0.023 0.000 1.007 181 T HN 0.428 nan 8.240 nan 0.000 0.502 182 P HA 0.105 nan 4.420 nan 0.000 0.263 182 P C -0.316 176.975 177.300 -0.015 0.000 1.175 182 P CA 0.160 63.249 63.100 -0.019 0.000 0.761 182 P CB 0.375 32.065 31.700 -0.017 0.000 0.794 183 Q N 0.557 120.348 119.800 -0.014 0.000 2.333 183 Q HA 0.669 5.009 4.340 0.000 0.000 0.266 183 Q C 0.394 176.389 176.000 -0.009 0.000 1.053 183 Q CA -1.050 54.747 55.803 -0.011 0.000 0.890 183 Q CB 1.578 30.309 28.738 -0.011 0.000 1.337 183 Q HN 0.509 nan 8.270 nan 0.000 0.474 184 G N -0.214 108.581 108.800 -0.007 0.000 2.462 184 G HA2 0.393 4.353 3.960 0.000 0.000 0.319 184 G HA3 0.393 4.353 3.960 0.000 0.000 0.319 184 G C 0.178 175.075 174.900 -0.006 0.000 1.171 184 G CA -0.495 44.602 45.100 -0.006 0.000 0.920 184 G HN 0.559 nan 8.290 nan 0.000 0.499 185 L N -0.446 120.774 121.223 -0.005 0.000 2.240 185 L HA -0.015 4.325 4.340 0.000 0.000 0.211 185 L C 2.313 179.181 176.870 -0.003 0.000 1.106 185 L CA 0.663 55.500 54.840 -0.005 0.000 0.793 185 L CB 0.002 42.058 42.059 -0.004 0.000 0.927 185 L HN 0.469 nan 8.230 nan 0.000 0.446 186 Q N -0.403 119.396 119.800 -0.003 0.000 2.387 186 Q HA 0.084 4.424 4.340 0.000 0.000 0.211 186 Q C 0.367 176.366 176.000 -0.001 0.000 0.952 186 Q CA 0.069 55.871 55.803 -0.002 0.000 0.957 186 Q CB -0.284 28.453 28.738 -0.001 0.000 1.002 186 Q HN 0.179 nan 8.270 nan 0.000 0.502 187 S N 0.451 116.149 115.700 -0.002 0.000 2.601 187 S HA 0.308 4.778 4.470 0.000 0.000 0.271 187 S C 0.375 174.975 174.600 -0.001 0.000 1.305 187 S CA -0.707 57.492 58.200 -0.002 0.000 1.022 187 S CB 0.624 63.822 63.200 -0.003 0.000 0.940 187 S HN 0.349 nan 8.310 nan 0.000 0.525 188 M N 2.642 122.242 119.600 -0.000 0.000 2.235 188 M HA -0.039 4.441 4.480 0.000 0.000 0.316 188 M C 0.359 176.659 176.300 -0.000 0.000 1.035 188 M CA 0.418 55.719 55.300 0.001 0.000 1.084 188 M CB 0.056 32.657 32.600 0.002 0.000 1.529 188 M HN 0.501 nan 8.290 nan 0.000 0.440 189 N N 1.477 120.177 118.700 0.000 0.000 2.401 189 N HA 0.223 4.963 4.740 0.000 0.000 0.255 189 N C 0.701 176.211 175.510 0.000 0.000 1.110 189 N CA 0.929 53.979 53.050 -0.000 0.000 0.949 189 N CB 0.951 39.438 38.487 0.001 0.000 1.110 189 N HN 0.904 nan 8.380 nan 0.000 0.490 190 G N 0.916 109.715 108.800 -0.001 0.000 2.218 190 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 190 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 190 G C 0.150 175.048 174.900 -0.003 0.000 0.994 190 G CA 0.038 45.138 45.100 -0.001 0.000 0.637 190 G HN 0.829 nan 8.290 nan 0.000 0.505 191 A N 0.697 123.516 122.820 -0.003 0.000 2.331 191 A HA 0.747 5.067 4.320 0.000 0.000 0.283 191 A C 0.348 177.928 177.584 -0.007 0.000 1.142 191 A CA 0.802 52.837 52.037 -0.003 0.000 0.812 191 A CB 0.537 19.536 19.000 -0.002 0.000 1.074 191 A HN 1.185 nan 8.150 nan 0.000 0.497 192 K N 1.727 122.122 120.400 -0.009 0.000 2.556 192 K HA 0.673 4.993 4.320 0.000 0.000 0.274 192 K C -1.251 175.341 176.600 -0.013 0.000 0.966 192 K CA -0.746 55.534 56.287 -0.012 0.000 0.865 192 K CB 1.711 34.202 32.500 -0.016 0.000 1.444 192 K HN 0.666 nan 8.250 nan 0.000 0.433 193 M N 2.347 121.937 119.600 -0.015 0.000 2.383 193 M HA 0.439 4.919 4.480 0.000 0.000 0.325 193 M C -1.474 174.812 176.300 -0.023 0.000 1.092 193 M CA -0.581 54.710 55.300 -0.016 0.000 0.961 193 M CB 1.780 34.373 32.600 -0.012 0.000 1.672 193 M HN 0.804 nan 8.290 nan 0.000 0.438 194 R N 2.929 123.414 120.500 -0.026 0.000 2.807 194 R HA 0.567 4.907 4.340 0.000 0.000 0.276 194 R C -1.241 175.038 176.300 -0.036 0.000 0.979 194 R CA -0.924 55.154 56.100 -0.036 0.000 0.928 194 R CB 1.672 31.946 30.300 -0.043 0.000 1.191 194 R HN 0.736 nan 8.270 nan 0.000 0.471 195 C N 3.300 122.571 119.300 -0.048 0.000 2.252 195 C HA 0.307 4.767 4.460 0.000 0.000 0.342 195 C C 0.846 175.801 174.990 -0.059 0.000 1.110 195 C CA -0.014 58.975 59.018 -0.049 0.000 1.581 195 C CB -1.069 26.633 27.740 -0.064 0.000 2.087 195 C HN 0.856 nan 8.230 nan 0.000 0.500 196 T N 3.050 117.581 114.554 -0.038 0.000 2.849 196 T HA 0.647 4.997 4.350 0.000 0.000 0.276 196 T C 0.399 175.084 174.700 -0.025 0.000 0.971 196 T CA -0.409 61.668 62.100 -0.038 0.000 0.949 196 T CB 1.126 69.977 68.868 -0.029 0.000 1.093 196 T HN 1.056 nan 8.240 nan 0.000 0.545 197 A N 0.007 122.813 122.820 -0.023 0.000 2.524 197 A HA 0.562 4.882 4.320 0.000 0.000 0.250 197 A C 1.150 178.742 177.584 0.013 0.000 1.078 197 A CA 0.011 52.047 52.037 -0.002 0.000 0.761 197 A CB -0.784 18.211 19.000 -0.008 0.000 1.012 197 A HN 1.400 nan 8.150 nan 0.000 0.500 198 A N 3.155 125.994 122.820 0.031 0.000 1.937 198 A HA 0.368 4.688 4.320 0.000 0.000 0.198 198 A C 0.725 178.331 177.584 0.037 0.000 1.635 198 A CA -0.084 51.973 52.037 0.033 0.000 1.111 198 A CB -0.172 18.851 19.000 0.039 0.000 1.165 198 A HN 0.693 nan 8.150 nan 0.000 0.460 199 I N 1.430 122.031 120.570 0.051 0.000 2.710 199 I HA 0.230 4.400 4.170 0.000 0.000 0.286 199 I C 1.161 177.297 176.117 0.032 0.000 1.181 199 I CA 0.611 61.941 61.300 0.048 0.000 1.430 199 I CB 0.875 38.917 38.000 0.069 0.000 1.367 199 I HN 0.583 nan 8.210 nan 0.000 0.577 200 A N 6.848 129.681 122.820 0.021 0.000 2.091 200 A HA -0.134 4.186 4.320 0.000 0.000 0.270 200 A C -2.308 175.278 177.584 0.003 0.000 1.368 200 A CA -0.353 51.688 52.037 0.008 0.000 0.745 200 A CB -1.730 17.276 19.000 0.009 0.000 1.173 200 A HN 0.479 nan 8.150 nan 0.000 0.322 201 P HA 0.319 nan 4.420 nan 0.000 0.276 201 P C -0.141 177.141 177.300 -0.031 0.000 1.244 201 P CA -0.480 62.618 63.100 -0.003 0.000 0.801 201 P CB 0.799 32.501 31.700 0.002 0.000 1.006 202 R N 1.906 122.387 120.500 -0.032 0.000 2.294 202 R HA 0.351 4.691 4.340 0.000 0.000 0.319 202 R C -0.115 176.100 176.300 -0.142 0.000 0.984 202 R CA -0.661 55.375 56.100 -0.107 0.000 0.861 202 R CB 0.770 31.020 30.300 -0.083 0.000 1.104 202 R HN 0.503 nan 8.270 nan 0.000 0.451 203 R N 4.740 125.086 120.500 -0.257 0.000 2.451 203 R HA 0.215 4.555 4.340 0.000 0.000 0.307 203 R C -1.612 174.436 176.300 -0.419 0.000 0.965 203 R CA -0.454 55.496 56.100 -0.250 0.000 0.865 203 R CB 0.782 30.990 30.300 -0.154 0.000 1.174 203 R HN 0.548 nan 8.270 nan 0.000 0.455 204 Y N 2.087 122.112 120.300 -0.459 0.000 2.352 204 Y HA 0.250 4.800 4.550 0.000 0.000 0.326 204 Y C 0.273 175.794 175.900 -0.631 0.000 1.166 204 Y CA -0.275 57.494 58.100 -0.553 0.000 1.182 204 Y CB 1.674 39.705 38.460 -0.714 0.000 1.216 204 Y HN 0.565 nan 8.280 nan 0.000 0.474 205 E N 2.100 122.176 120.200 -0.208 0.000 2.314 205 E HA 0.578 4.928 4.350 0.000 0.000 0.272 205 E C -1.798 174.717 176.600 -0.142 0.000 0.884 205 E CA -0.764 55.533 56.400 -0.172 0.000 0.753 205 E CB 1.836 31.462 29.700 -0.122 0.000 1.213 205 E HN 0.572 nan 8.360 nan 0.000 0.432 206 I N 2.723 123.218 120.570 -0.125 0.000 2.312 206 I HA 0.249 4.419 4.170 0.000 0.000 0.290 206 I C -0.900 175.111 176.117 -0.178 0.000 1.008 206 I CA -0.892 60.266 61.300 -0.236 0.000 1.226 206 I CB 1.109 38.998 38.000 -0.185 0.000 1.371 206 I HN 0.456 nan 8.210 nan 0.000 0.468 207 D N 8.229 128.512 120.400 -0.195 0.000 2.427 207 D HA 0.406 5.046 4.640 0.000 0.000 0.226 207 D C -0.243 176.009 176.300 -0.081 0.000 1.076 207 D CA -0.183 53.751 54.000 -0.109 0.000 0.849 207 D CB 1.691 42.442 40.800 -0.081 0.000 1.052 207 D HN 0.299 nan 8.370 nan 0.000 0.515 208 L N 3.623 124.812 121.223 -0.057 0.000 2.292 208 L HA 0.355 4.695 4.340 0.000 0.000 0.284 208 L C -1.922 174.938 176.870 -0.017 0.000 1.065 208 L CA -1.727 53.097 54.840 -0.025 0.000 0.806 208 L CB 0.697 42.740 42.059 -0.026 0.000 1.175 208 L HN 0.027 nan 8.230 nan 0.000 0.431 209 P HA 0.035 nan 4.420 nan 0.000 0.269 209 P C -0.251 177.048 177.300 -0.001 0.000 1.215 209 P CA -0.214 62.887 63.100 0.002 0.000 0.780 209 P CB 0.508 32.216 31.700 0.013 0.000 0.898 210 S N 0.882 116.581 115.700 -0.001 0.000 3.544 210 S HA 0.080 4.550 4.470 0.000 0.000 0.227 210 S C 0.272 174.877 174.600 0.008 0.000 1.387 210 S CA 0.100 58.300 58.200 0.000 0.000 1.182 210 S CB -0.889 62.309 63.200 -0.003 0.000 1.243 210 S HN 0.419 nan 8.310 nan 0.000 0.467 211 Q N 0.616 120.422 119.800 0.010 0.000 3.146 211 Q HA 0.512 4.852 4.340 0.000 0.000 0.318 211 Q C -0.231 175.777 176.000 0.014 0.000 0.992 211 Q CA -1.337 54.475 55.803 0.015 0.000 0.809 211 Q CB 1.021 29.769 28.738 0.017 0.000 1.490 211 Q HN 0.445 nan 8.270 nan 0.000 0.493 212 R N 0.048 120.559 120.500 0.018 0.000 2.441 212 R HA 0.391 4.731 4.340 0.000 0.000 0.284 212 R C -0.918 175.381 176.300 -0.003 0.000 1.070 212 R CA -0.392 55.716 56.100 0.014 0.000 1.047 212 R CB 0.018 30.337 30.300 0.030 0.000 1.016 212 R HN 0.368 nan 8.270 nan 0.000 0.477 213 L N 4.259 125.452 121.223 -0.049 0.000 2.490 213 L HA 0.218 4.558 4.340 0.000 0.000 0.274 213 L C -1.553 175.339 176.870 0.037 0.000 1.201 213 L CA -1.768 53.021 54.840 -0.085 0.000 0.869 213 L CB 0.116 41.975 42.059 -0.334 0.000 1.123 213 L HN 0.591 nan 8.230 nan 0.000 0.484 214 P HA 0.085 nan 4.420 nan 0.000 0.266 214 P C -2.569 174.844 177.300 0.189 0.000 1.195 214 P CA -1.002 62.171 63.100 0.123 0.000 0.768 214 P CB -0.224 31.549 31.700 0.123 0.000 0.838 215 P HA 0.063 nan 4.420 nan 0.000 0.280 215 P C -0.343 176.978 177.300 0.036 0.000 1.244 215 P CA -0.338 62.821 63.100 0.099 0.000 0.784 215 P CB 0.296 32.028 31.700 0.054 0.000 0.913 216 V N 2.201 122.096 119.914 -0.032 0.000 2.655 216 V HA 0.107 4.227 4.120 0.000 0.000 0.300 216 V C -1.125 174.914 176.094 -0.091 0.000 1.044 216 V CA -0.898 61.316 62.300 -0.143 0.000 1.095 216 V CB -0.208 31.456 31.823 -0.264 0.000 0.952 216 V HN 0.519 nan 8.190 nan 0.000 0.485 217 P HA 0.112 nan 4.420 nan 0.000 0.220 217 P C 0.386 177.642 177.300 -0.073 0.000 1.148 217 P CA 1.764 64.825 63.100 -0.065 0.000 0.803 217 P CB 0.367 32.030 31.700 -0.061 0.000 0.782 218 A N -1.843 120.917 122.820 -0.100 0.000 2.586 218 A HA 0.501 4.821 4.320 0.000 0.000 0.290 218 A C -0.790 176.716 177.584 -0.130 0.000 1.086 218 A CA -0.443 51.536 52.037 -0.097 0.000 0.665 218 A CB 0.296 19.249 19.000 -0.079 0.000 1.279 218 A HN -0.151 nan 8.150 nan 0.000 0.423 219 T N 0.872 115.356 114.554 -0.117 0.000 2.916 219 T HA 0.454 4.804 4.350 0.000 0.000 0.303 219 T C 1.414 176.033 174.700 -0.134 0.000 1.025 219 T CA 1.933 63.952 62.100 -0.135 0.000 1.142 219 T CB 0.550 69.353 68.868 -0.108 0.000 0.947 219 T HN 2.354 nan 8.240 nan 0.000 0.544 220 G N 3.220 111.922 108.800 -0.162 0.000 2.155 220 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 220 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 220 G C 0.325 175.141 174.900 -0.141 0.000 0.983 220 G CA 0.309 45.324 45.100 -0.142 0.000 0.676 220 G HN 0.802 nan 8.290 nan 0.000 0.528 221 T N 0.846 115.300 114.554 -0.167 0.000 2.829 221 T HA 0.585 4.935 4.350 0.000 0.000 0.282 221 T C 0.547 175.124 174.700 -0.206 0.000 0.990 221 T CA -0.471 61.536 62.100 -0.155 0.000 1.028 221 T CB 1.523 70.311 68.868 -0.133 0.000 0.951 221 T HN 0.264 nan 8.240 nan 0.000 0.460 222 L N 3.526 124.651 121.223 -0.163 0.000 2.313 222 L HA 0.300 4.640 4.340 0.000 0.000 0.282 222 L C 0.365 177.143 176.870 -0.153 0.000 1.092 222 L CA -0.194 54.545 54.840 -0.169 0.000 0.831 222 L CB 0.650 42.648 42.059 -0.102 0.000 1.159 222 L HN 0.638 nan 8.230 nan 0.000 0.442 223 T N 1.048 115.479 114.554 -0.205 0.000 2.758 223 T HA 0.254 4.604 4.350 0.000 0.000 0.285 223 T C 0.275 175.000 174.700 0.041 0.000 0.981 223 T CA -0.575 61.466 62.100 -0.098 0.000 0.965 223 T CB 1.239 70.023 68.868 -0.139 0.000 0.927 223 T HN 0.650 nan 8.240 nan 0.000 0.448 224 T N 2.085 116.666 114.554 0.045 0.000 2.907 224 T HA 0.415 4.765 4.350 0.000 0.000 0.298 224 T C 1.040 175.815 174.700 0.125 0.000 1.017 224 T CA -0.625 61.520 62.100 0.076 0.000 1.118 224 T CB 0.356 69.236 68.868 0.020 0.000 0.948 224 T HN 0.462 nan 8.240 nan 0.000 0.531 225 L N 1.562 122.881 121.223 0.160 0.000 2.445 225 L HA 0.432 4.772 4.340 0.000 0.000 0.207 225 L C 0.090 177.077 176.870 0.195 0.000 1.053 225 L CA -0.226 54.717 54.840 0.172 0.000 0.841 225 L CB 0.200 42.372 42.059 0.189 0.000 1.074 225 L HN 0.735 nan 8.230 nan 0.000 0.479 226 Y N 0.508 120.837 120.300 0.048 0.000 2.479 226 Y HA 0.495 5.045 4.550 0.000 0.000 0.338 226 Y C -1.131 174.778 175.900 0.015 0.000 1.055 226 Y CA -0.972 57.147 58.100 0.031 0.000 1.023 226 Y CB 1.814 40.296 38.460 0.036 0.000 1.287 226 Y HN -0.072 nan 8.280 nan 0.000 0.447 227 E N 3.732 123.471 120.200 -0.768 0.000 2.292 227 E HA 0.745 5.095 4.350 0.000 0.000 0.272 227 E C -1.184 174.908 176.600 -0.846 0.000 0.881 227 E CA -0.804 55.270 56.400 -0.542 0.000 0.754 227 E CB 2.044 31.582 29.700 -0.271 0.000 1.201 227 E HN 0.997 nan 8.360 nan 0.000 0.425 228 G N 2.276 110.871 108.800 -0.343 0.000 2.495 228 G HA2 0.215 4.175 3.960 0.000 0.000 0.294 228 G HA3 0.215 4.175 3.960 0.000 0.000 0.294 228 G C -1.500 173.424 174.900 0.040 0.000 1.397 228 G CA -0.864 44.169 45.100 -0.112 0.000 0.790 228 G HN 0.450 nan 8.290 nan 0.000 0.486 229 N N 0.193 118.931 118.700 0.063 0.000 2.498 229 N HA 0.777 5.517 4.740 0.000 0.000 0.287 229 N C -0.119 175.371 175.510 -0.034 0.000 1.097 229 N CA 0.424 53.493 53.050 0.031 0.000 0.973 229 N CB 1.727 40.239 38.487 0.042 0.000 1.153 229 N HN 1.081 nan 8.380 nan 0.000 0.472 230 A N 1.087 123.839 122.820 -0.114 0.000 2.594 230 A HA 0.375 4.695 4.320 0.000 0.000 0.296 230 A C -1.874 175.627 177.584 -0.139 0.000 1.056 230 A CA -0.797 50.952 52.037 -0.480 0.000 0.693 230 A CB 1.255 19.819 19.000 -0.726 0.000 1.278 230 A HN 0.503 nan 8.150 nan 0.000 0.408 231 D N 1.779 122.187 120.400 0.013 0.000 2.414 231 D HA 0.538 5.178 4.640 0.000 0.000 0.232 231 D C -0.871 175.592 176.300 0.272 0.000 1.070 231 D CA 0.244 54.374 54.000 0.217 0.000 0.839 231 D CB 1.306 42.282 40.800 0.294 0.000 1.079 231 D HN 0.450 nan 8.370 nan 0.000 0.521 232 I N 1.916 122.583 120.570 0.162 0.000 2.474 232 I HA 0.214 4.384 4.170 0.000 0.000 0.294 232 I C 0.737 176.896 176.117 0.071 0.000 1.005 232 I CA -0.678 60.680 61.300 0.098 0.000 1.113 232 I CB 2.814 40.776 38.000 -0.063 0.000 1.289 232 I HN 0.124 nan 8.210 nan 0.000 0.436 233 V N 4.805 124.744 119.914 0.042 0.000 3.359 233 V HA 0.196 4.316 4.120 0.000 0.000 0.270 233 V C -0.410 175.636 176.094 -0.079 0.000 1.583 233 V CA 0.397 62.708 62.300 0.018 0.000 1.019 233 V CB 0.312 32.127 31.823 -0.012 0.000 0.831 233 V HN 0.963 nan 8.190 nan 0.000 0.426 234 N N -0.531 118.129 118.700 -0.067 0.000 3.387 234 N HA 0.292 5.032 4.740 0.000 0.000 0.322 234 N C -0.281 175.185 175.510 -0.072 0.000 1.588 234 N CA 0.238 53.233 53.050 -0.093 0.000 0.778 234 N CB 0.605 39.036 38.487 -0.094 0.000 1.883 234 N HN 0.049 nan 8.380 nan 0.000 0.628 235 S N -1.133 114.528 115.700 -0.066 0.000 2.593 235 S HA 0.259 4.729 4.470 0.000 0.000 0.300 235 S C -0.225 174.356 174.600 -0.031 0.000 1.267 235 S CA -0.128 58.041 58.200 -0.053 0.000 1.065 235 S CB -0.642 62.535 63.200 -0.039 0.000 0.807 235 S HN 0.579 nan 8.310 nan 0.000 0.499 236 T N 2.590 117.120 114.554 -0.039 0.000 2.907 236 T HA 0.611 4.961 4.350 0.000 0.000 0.292 236 T C -0.545 174.174 174.700 0.032 0.000 1.043 236 T CA -0.567 61.534 62.100 0.002 0.000 1.003 236 T CB 1.938 70.771 68.868 -0.058 0.000 1.084 236 T HN 0.719 nan 8.240 nan 0.000 0.483 237 T N 2.072 116.678 114.554 0.088 0.000 2.809 237 T HA 0.533 4.883 4.350 0.000 0.000 0.284 237 T C -0.529 174.266 174.700 0.158 0.000 0.992 237 T CA -0.451 61.705 62.100 0.094 0.000 0.957 237 T CB 0.965 69.875 68.868 0.070 0.000 0.942 237 T HN 0.346 nan 8.240 nan 0.000 0.439 238 V N 4.110 124.117 119.914 0.155 0.000 2.394 238 V HA 0.590 4.710 4.120 0.000 0.000 0.282 238 V C 0.241 176.416 176.094 0.135 0.000 1.031 238 V CA -0.550 61.872 62.300 0.203 0.000 0.881 238 V CB 1.516 33.462 31.823 0.204 0.000 0.982 238 V HN 0.942 nan 8.190 nan 0.000 0.451 239 T N 3.388 118.018 114.554 0.127 0.000 2.881 239 T HA 0.831 5.181 4.350 0.000 0.000 0.290 239 T C 0.133 174.870 174.700 0.061 0.000 1.000 239 T CA -0.317 61.827 62.100 0.074 0.000 0.978 239 T CB 1.778 70.676 68.868 0.050 0.000 0.997 239 T HN 1.169 nan 8.240 nan 0.000 0.443 240 G N 1.038 109.858 108.800 0.034 0.000 2.451 240 G HA2 0.528 4.488 3.960 0.000 0.000 0.292 240 G HA3 0.528 4.488 3.960 0.000 0.000 0.292 240 G C -2.243 172.643 174.900 -0.022 0.000 1.427 240 G CA -0.536 44.569 45.100 0.007 0.000 0.792 240 G HN 0.536 nan 8.290 nan 0.000 0.498 241 D N 0.589 120.959 120.400 -0.051 0.000 2.472 241 D HA 0.215 4.855 4.640 0.000 0.000 0.248 241 D C -0.211 176.020 176.300 -0.114 0.000 1.271 241 D CA -0.328 53.627 54.000 -0.074 0.000 0.888 241 D CB 0.615 41.379 40.800 -0.059 0.000 1.337 241 D HN 0.360 nan 8.370 nan 0.000 0.526 242 I N 3.602 124.059 120.570 -0.187 0.000 2.372 242 I HA 0.061 4.231 4.170 0.000 0.000 0.298 242 I C 0.593 176.595 176.117 -0.190 0.000 1.137 242 I CA -0.169 60.966 61.300 -0.275 0.000 1.314 242 I CB -0.346 37.283 38.000 -0.618 0.000 1.444 242 I HN 0.247 nan 8.210 nan 0.000 0.541 243 N N 6.609 125.255 118.700 -0.090 0.000 2.459 243 N HA 0.852 5.592 4.740 0.000 0.000 0.288 243 N C -0.628 174.918 175.510 0.060 0.000 1.186 243 N CA -0.632 52.363 53.050 -0.091 0.000 0.917 243 N CB 1.706 40.114 38.487 -0.131 0.000 1.219 243 N HN 0.361 nan 8.380 nan 0.000 0.525 244 F N -3.167 116.702 119.950 -0.135 0.000 2.858 244 F HA 0.693 5.220 4.527 0.000 0.000 0.319 244 F C -1.571 174.164 175.800 -0.109 0.000 1.166 244 F CA -1.167 56.761 58.000 -0.121 0.000 0.899 244 F CB 0.982 39.896 39.000 -0.145 0.000 1.332 244 F HN 0.661 nan 8.300 nan 0.000 0.461 245 S N 1.232 117.004 115.700 0.121 0.000 2.547 245 S HA 0.809 5.279 4.470 0.000 0.000 0.281 245 S C -1.355 173.374 174.600 0.216 0.000 1.118 245 S CA -0.798 57.432 58.200 0.049 0.000 0.947 245 S CB 1.547 64.732 63.200 -0.024 0.000 1.053 245 S HN 0.881 nan 8.310 nan 0.000 0.482 246 L N 2.637 124.018 121.223 0.263 0.000 2.399 246 L HA 0.613 4.953 4.340 0.000 0.000 0.266 246 L C 1.604 178.641 176.870 0.278 0.000 1.114 246 L CA -0.529 54.491 54.840 0.300 0.000 0.804 246 L CB 0.802 43.067 42.059 0.343 0.000 1.146 246 L HN 0.976 nan 8.230 nan 0.000 0.451 247 A N 1.728 124.669 122.820 0.201 0.000 1.970 247 A HA 0.022 4.342 4.320 0.000 0.000 0.216 247 A C 0.580 178.268 177.584 0.172 0.000 1.170 247 A CA 0.876 53.011 52.037 0.164 0.000 0.645 247 A CB -0.163 18.903 19.000 0.109 0.000 0.816 247 A HN 0.807 nan 8.150 nan 0.000 0.447 248 E N -0.382 119.886 120.200 0.114 0.000 2.312 248 E HA 0.385 4.735 4.350 0.000 0.000 0.267 248 E C -1.121 175.311 176.600 -0.280 0.000 0.894 248 E CA -0.886 55.503 56.400 -0.018 0.000 0.773 248 E CB 0.858 30.547 29.700 -0.018 0.000 1.241 248 E HN 0.307 nan 8.360 nan 0.000 0.432 249 Q N 2.715 122.153 119.800 -0.603 0.000 2.269 249 Q HA 0.039 4.379 4.340 0.000 0.000 0.300 249 Q C -1.920 173.881 176.000 -0.332 0.000 1.070 249 Q CA -1.021 54.282 55.803 -0.834 0.000 0.957 249 Q CB -0.267 28.135 28.738 -0.559 0.000 1.131 249 Q HN 0.212 nan 8.270 nan 0.000 0.377 250 P HA -0.090 nan 4.420 nan 0.000 0.263 250 P C -0.149 177.123 177.300 -0.046 0.000 1.195 250 P CA 0.287 63.360 63.100 -0.044 0.000 0.762 250 P CB 0.957 32.684 31.700 0.046 0.000 0.799 251 A N 4.510 127.314 122.820 -0.027 0.000 1.883 251 A HA -0.133 4.187 4.320 0.000 0.000 0.217 251 A C 0.730 178.308 177.584 -0.011 0.000 1.186 251 A CA 1.469 53.492 52.037 -0.023 0.000 0.624 251 A CB -0.404 18.587 19.000 -0.015 0.000 0.822 251 A HN 0.551 nan 8.150 nan 0.000 0.444 252 D N -0.758 119.642 120.400 0.001 0.000 2.575 252 D HA 0.371 5.011 4.640 0.000 0.000 0.236 252 D C -1.027 175.290 176.300 0.029 0.000 1.075 252 D CA -0.518 53.487 54.000 0.009 0.000 0.860 252 D CB 0.838 41.639 40.800 0.002 0.000 1.475 252 D HN 0.318 nan 8.370 nan 0.000 0.474 253 E N 0.877 121.099 120.200 0.038 0.000 2.491 253 E HA 0.136 4.486 4.350 0.000 0.000 0.250 253 E C 0.295 176.935 176.600 0.068 0.000 1.061 253 E CA 0.353 56.792 56.400 0.066 0.000 0.942 253 E CB 0.283 30.019 29.700 0.060 0.000 0.957 253 E HN 0.335 nan 8.360 nan 0.000 0.480 254 T N 1.101 115.720 114.554 0.108 0.000 2.925 254 T HA 0.287 4.637 4.350 0.000 0.000 0.285 254 T C -0.274 174.496 174.700 0.118 0.000 1.021 254 T CA -1.091 61.044 62.100 0.058 0.000 1.042 254 T CB 1.503 70.361 68.868 -0.017 0.000 1.037 254 T HN 0.287 nan 8.240 nan 0.000 0.481 255 K N 2.951 123.359 120.400 0.013 0.000 2.281 255 K HA 0.368 4.688 4.320 0.000 0.000 0.272 255 K C -1.357 175.235 176.600 -0.014 0.000 1.048 255 K CA -0.729 55.600 56.287 0.071 0.000 0.898 255 K CB 0.248 32.764 32.500 0.028 0.000 1.128 255 K HN 0.563 nan 8.250 nan 0.000 0.460 256 F N 2.942 122.940 119.950 0.080 0.000 2.420 256 F HA 0.196 4.723 4.527 0.000 0.000 0.352 256 F C 0.475 176.230 175.800 -0.075 0.000 1.108 256 F CA -0.070 57.927 58.000 -0.004 0.000 1.162 256 F CB 0.952 40.033 39.000 0.135 0.000 1.118 256 F HN 0.401 nan 8.300 nan 0.000 0.510 257 D N 3.997 124.335 120.400 -0.103 0.000 2.278 257 D HA 0.307 4.947 4.640 0.000 0.000 0.245 257 D C -0.967 175.194 176.300 -0.232 0.000 1.052 257 D CA -0.171 53.787 54.000 -0.070 0.000 0.834 257 D CB 1.574 42.341 40.800 -0.055 0.000 1.194 257 D HN 0.177 nan 8.370 nan 0.000 0.481 258 F N 1.322 121.375 119.950 0.171 0.000 2.427 258 F HA 0.258 4.785 4.527 0.000 0.000 0.348 258 F C 0.770 176.622 175.800 0.087 0.000 1.125 258 F CA -0.714 57.377 58.000 0.152 0.000 0.989 258 F CB 1.598 40.685 39.000 0.145 0.000 1.165 258 F HN -0.085 nan 8.300 nan 0.000 0.442 259 Q N 3.379 123.301 119.800 0.202 0.000 2.290 259 Q HA 0.422 4.762 4.340 0.000 0.000 0.259 259 Q C -1.308 174.722 176.000 0.049 0.000 0.941 259 Q CA -1.099 54.761 55.803 0.096 0.000 0.912 259 Q CB 2.502 31.262 28.738 0.037 0.000 1.244 259 Q HN 0.520 nan 8.270 nan 0.000 0.441 260 L N 4.269 125.480 121.223 -0.019 0.000 2.265 260 L HA 0.342 4.682 4.340 0.000 0.000 0.289 260 L C -1.022 175.649 176.870 -0.331 0.000 1.033 260 L CA 0.053 54.780 54.840 -0.189 0.000 0.814 260 L CB 1.028 42.962 42.059 -0.208 0.000 1.203 260 L HN 0.474 nan 8.230 nan 0.000 0.423 261 D N 4.980 125.152 120.400 -0.380 0.000 2.192 261 D HA 0.318 4.958 4.640 0.000 0.000 0.246 261 D C -1.062 174.936 176.300 -0.503 0.000 1.042 261 D CA 0.166 53.980 54.000 -0.309 0.000 0.847 261 D CB 1.397 42.113 40.800 -0.141 0.000 1.186 261 D HN 0.254 nan 8.370 nan 0.000 0.461 262 F N 2.099 122.005 119.950 -0.074 0.000 2.382 262 F HA 0.380 4.907 4.527 0.000 0.000 0.361 262 F C 0.360 176.122 175.800 -0.064 0.000 1.109 262 F CA -0.762 57.183 58.000 -0.090 0.000 1.031 262 F CB 0.952 39.883 39.000 -0.115 0.000 1.234 262 F HN -0.001 nan 8.300 nan 0.000 0.445 263 M N 1.650 121.299 119.600 0.081 0.000 2.705 263 M HA 0.667 5.147 4.480 0.000 0.000 0.311 263 M C 0.656 176.968 176.300 0.021 0.000 1.214 263 M CA -0.406 54.912 55.300 0.031 0.000 0.920 263 M CB 1.558 34.154 32.600 -0.006 0.000 1.687 263 M HN 0.584 nan 8.290 nan 0.000 0.481 264 G N 0.067 108.859 108.800 -0.013 0.000 2.543 264 G HA2 0.476 4.436 3.960 0.000 0.000 0.267 264 G HA3 0.476 4.436 3.960 0.000 0.000 0.267 264 G C 0.464 175.352 174.900 -0.019 0.000 1.406 264 G CA -0.698 44.388 45.100 -0.022 0.000 1.048 264 G HN 0.746 nan 8.290 nan 0.000 0.548 265 L N 0.189 121.402 121.223 -0.017 0.000 2.265 265 L HA 0.063 4.403 4.340 0.000 0.000 0.215 265 L C 0.440 177.266 176.870 -0.075 0.000 1.117 265 L CA 0.844 55.623 54.840 -0.103 0.000 0.782 265 L CB -0.442 41.435 42.059 -0.303 0.000 0.914 265 L HN 0.536 nan 8.230 nan 0.000 0.441 266 D N -1.811 118.583 120.400 -0.010 0.000 2.433 266 D HA 0.133 4.773 4.640 0.000 0.000 0.236 266 D C 0.333 176.625 176.300 -0.013 0.000 1.026 266 D CA -0.468 53.524 54.000 -0.013 0.000 0.884 266 D CB 0.852 41.672 40.800 0.033 0.000 1.384 266 D HN 0.086 nan 8.370 nan 0.000 0.477 267 N N -0.079 118.611 118.700 -0.016 0.000 2.690 267 N HA -0.354 4.386 4.740 0.000 0.000 0.249 267 N C -0.398 175.103 175.510 -0.014 0.000 1.125 267 N CA 1.881 54.924 53.050 -0.011 0.000 0.794 267 N CB -2.183 36.301 38.487 -0.004 0.000 1.152 267 N HN 0.646 nan 8.380 nan 0.000 0.571 268 D N -3.194 117.195 120.400 -0.019 0.000 3.068 268 D HA -0.172 4.468 4.640 0.000 0.000 0.219 268 D C -0.741 175.548 176.300 -0.017 0.000 1.175 268 D CA 1.488 55.475 54.000 -0.022 0.000 0.942 268 D CB -1.016 39.770 40.800 -0.024 0.000 1.127 268 D HN 0.528 nan 8.370 nan 0.000 0.404 269 V N 0.970 120.877 119.914 -0.013 0.000 2.405 269 V HA 0.231 4.351 4.120 0.000 0.000 0.264 269 V C -1.757 174.335 176.094 -0.004 0.000 1.048 269 V CA -1.300 60.995 62.300 -0.008 0.000 0.966 269 V CB 0.941 32.761 31.823 -0.005 0.000 1.015 269 V HN -0.049 nan 8.190 nan 0.000 0.477 270 P HA -0.031 nan 4.420 nan 0.000 0.260 270 P C 0.940 178.257 177.300 0.028 0.000 1.172 270 P CA 0.383 63.494 63.100 0.019 0.000 0.760 270 P CB 0.599 32.309 31.700 0.017 0.000 0.773 271 V N 3.739 123.679 119.914 0.044 0.000 2.453 271 V HA -0.065 4.055 4.120 0.000 0.000 0.247 271 V C 1.052 177.177 176.094 0.052 0.000 1.048 271 V CA 1.369 63.686 62.300 0.028 0.000 1.049 271 V CB -0.034 31.799 31.823 0.016 0.000 0.672 271 V HN 0.326 nan 8.190 nan 0.000 0.457 272 V N -0.659 119.321 119.914 0.110 0.000 2.752 272 V HA 0.404 4.524 4.120 0.000 0.000 0.302 272 V C -0.651 175.563 176.094 0.200 0.000 1.133 272 V CA -0.363 62.014 62.300 0.128 0.000 0.919 272 V CB 2.313 34.189 31.823 0.088 0.000 1.026 272 V HN 0.296 nan 8.190 nan 0.000 0.429 273 T N 3.843 118.469 114.554 0.120 0.000 2.885 273 T HA 0.768 5.118 4.350 0.000 0.000 0.285 273 T C -1.030 173.727 174.700 0.094 0.000 1.019 273 T CA -0.535 61.616 62.100 0.086 0.000 1.010 273 T CB 2.064 70.955 68.868 0.038 0.000 1.022 273 T HN 0.443 nan 8.240 nan 0.000 0.466 274 V N 2.837 122.799 119.914 0.081 0.000 2.808 274 V HA 0.716 4.836 4.120 0.000 0.000 0.308 274 V C -1.254 174.887 176.094 0.078 0.000 1.099 274 V CA -0.474 61.880 62.300 0.089 0.000 0.920 274 V CB 2.187 34.085 31.823 0.127 0.000 1.014 274 V HN 0.751 nan 8.190 nan 0.000 0.425 275 V N 3.956 123.921 119.914 0.086 0.000 2.823 275 V HA 0.814 4.934 4.120 0.000 0.000 0.312 275 V C -0.381 175.790 176.094 0.127 0.000 1.072 275 V CA -0.497 61.867 62.300 0.107 0.000 0.937 275 V CB 2.167 34.041 31.823 0.085 0.000 1.013 275 V HN 0.882 nan 8.190 nan 0.000 0.430 276 S N 2.144 117.954 115.700 0.184 0.000 2.575 276 S HA 0.780 5.250 4.470 0.000 0.000 0.278 276 S C -0.734 174.038 174.600 0.286 0.000 1.139 276 S CA -0.091 58.227 58.200 0.196 0.000 0.954 276 S CB 1.675 64.979 63.200 0.173 0.000 1.054 276 S HN 1.323 nan 8.310 nan 0.000 0.483 277 S N 2.941 118.780 115.700 0.231 0.000 2.548 277 S HA 0.880 5.350 4.470 0.000 0.000 0.286 277 S C -0.623 174.121 174.600 0.240 0.000 1.098 277 S CA -0.589 57.768 58.200 0.261 0.000 0.930 277 S CB 1.216 64.519 63.200 0.172 0.000 1.070 277 S HN 1.413 nan 8.310 nan 0.000 0.480 278 V N 0.474 120.571 119.914 0.305 0.000 2.914 278 V HA 0.705 4.825 4.120 0.000 0.000 0.314 278 V C -0.707 175.546 176.094 0.266 0.000 1.084 278 V CA -1.152 61.292 62.300 0.239 0.000 0.963 278 V CB 1.352 33.299 31.823 0.208 0.000 1.025 278 V HN 0.922 nan 8.190 nan 0.000 0.432 279 L N 2.723 124.059 121.223 0.188 0.000 2.275 279 L HA 0.748 5.088 4.340 0.000 0.000 0.288 279 L C 0.679 177.665 176.870 0.193 0.000 1.046 279 L CA -0.350 54.605 54.840 0.193 0.000 0.805 279 L CB 1.528 43.662 42.059 0.125 0.000 1.193 279 L HN 0.976 nan 8.230 nan 0.000 0.426 280 A N 3.501 126.487 122.820 0.277 0.000 2.343 280 A HA 0.575 4.895 4.320 0.000 0.000 0.305 280 A C 0.069 177.764 177.584 0.184 0.000 1.308 280 A CA -0.319 51.866 52.037 0.246 0.000 0.949 280 A CB -0.268 18.978 19.000 0.411 0.000 1.148 280 A HN 0.690 nan 8.150 nan 0.000 0.545 281 T N 1.338 115.978 114.554 0.144 0.000 2.937 281 T HA 0.228 4.578 4.350 0.000 0.000 0.283 281 T C 1.191 175.986 174.700 0.158 0.000 1.012 281 T CA -0.725 61.446 62.100 0.118 0.000 0.997 281 T CB 0.781 69.703 68.868 0.089 0.000 1.136 281 T HN 0.501 nan 8.240 nan 0.000 0.551 282 N N 1.259 120.031 118.700 0.119 0.000 2.205 282 N HA -0.118 4.622 4.740 0.000 0.000 0.186 282 N C 1.315 176.983 175.510 0.263 0.000 1.015 282 N CA 1.018 54.172 53.050 0.173 0.000 0.862 282 N CB -0.339 38.200 38.487 0.087 0.000 0.986 282 N HN 0.513 nan 8.380 nan 0.000 0.429 283 D N 0.118 120.604 120.400 0.143 0.000 2.178 283 D HA -0.104 4.536 4.640 0.000 0.000 0.201 283 D C 1.027 177.356 176.300 0.049 0.000 0.980 283 D CA 1.038 55.089 54.000 0.084 0.000 0.842 283 D CB -0.133 40.697 40.800 0.050 0.000 0.948 283 D HN 0.564 nan 8.370 nan 0.000 0.472 284 N N -0.679 118.059 118.700 0.063 0.000 2.143 284 N HA -0.096 4.644 4.740 0.000 0.000 0.222 284 N C 1.314 176.781 175.510 -0.071 0.000 1.264 284 N CA -0.291 52.739 53.050 -0.032 0.000 0.897 284 N CB -0.922 37.541 38.487 -0.041 0.000 1.092 284 N HN 0.230 nan 8.380 nan 0.000 0.516 285 Y N 0.105 120.379 120.300 -0.044 0.000 2.465 285 Y HA 0.160 4.710 4.550 0.000 0.000 0.289 285 Y C 1.441 177.304 175.900 -0.061 0.000 1.150 285 Y CA 0.563 58.639 58.100 -0.039 0.000 1.293 285 Y CB -0.150 38.324 38.460 0.024 0.000 0.977 285 Y HN -0.130 nan 8.280 nan 0.000 0.556 286 R N 1.236 121.366 120.500 -0.616 0.000 2.236 286 R HA 0.231 4.571 4.340 0.000 0.000 0.208 286 R C 0.820 176.956 176.300 -0.274 0.000 1.036 286 R CA 0.495 56.305 56.100 -0.485 0.000 1.001 286 R CB -0.259 29.752 30.300 -0.482 0.000 0.896 286 R HN 0.499 nan 8.270 nan 0.000 0.464 287 G N 0.142 108.781 108.800 -0.268 0.000 4.485 287 G HA2 0.220 4.180 3.960 0.000 0.000 0.238 287 G HA3 0.220 4.180 3.960 0.000 0.000 0.238 287 G C -0.773 173.934 174.900 -0.322 0.000 1.216 287 G CA -0.511 44.434 45.100 -0.259 0.000 0.611 287 G HN -0.076 nan 8.290 nan 0.000 0.422 288 V N 1.537 121.140 119.914 -0.520 0.000 2.585 288 V HA 0.499 4.619 4.120 0.000 0.000 0.296 288 V C 0.784 176.515 176.094 -0.604 0.000 1.035 288 V CA 0.315 62.231 62.300 -0.640 0.000 1.084 288 V CB 1.217 32.347 31.823 -1.155 0.000 0.953 288 V HN 0.728 nan 8.190 nan 0.000 0.483 289 S N 4.314 119.826 115.700 -0.313 0.000 2.707 289 S HA 0.752 5.222 4.470 0.000 0.000 0.303 289 S C -0.453 174.100 174.600 -0.078 0.000 1.132 289 S CA -0.247 57.835 58.200 -0.196 0.000 1.046 289 S CB 1.532 64.648 63.200 -0.140 0.000 1.004 289 S HN 1.250 nan 8.310 nan 0.000 0.483 290 A N 4.531 127.330 122.820 -0.035 0.000 2.252 290 A HA 0.608 4.928 4.320 0.000 0.000 0.309 290 A C -0.081 177.481 177.584 -0.037 0.000 1.285 290 A CA -0.671 51.391 52.037 0.042 0.000 0.900 290 A CB 0.204 19.300 19.000 0.161 0.000 1.157 290 A HN 0.832 nan 8.150 nan 0.000 0.536 291 K N 2.749 123.153 120.400 0.008 0.000 2.185 291 K HA 0.483 4.803 4.320 0.000 0.000 0.269 291 K C -0.434 176.181 176.600 0.025 0.000 0.987 291 K CA -0.210 56.076 56.287 -0.002 0.000 0.865 291 K CB 1.450 33.952 32.500 0.003 0.000 1.090 291 K HN 0.695 nan 8.250 nan 0.000 0.450 292 M N 2.421 122.033 119.600 0.019 0.000 2.157 292 M HA 0.206 4.686 4.480 0.000 0.000 0.354 292 M C -0.114 176.219 176.300 0.055 0.000 1.170 292 M CA -0.046 55.284 55.300 0.049 0.000 1.060 292 M CB 1.253 33.887 32.600 0.057 0.000 1.615 292 M HN 0.634 nan 8.290 nan 0.000 0.460 293 T N -0.090 114.501 114.554 0.062 0.000 3.412 293 T HA 0.064 4.414 4.350 0.000 0.000 0.305 293 T C 0.350 175.085 174.700 0.059 0.000 0.892 293 T CA -0.485 61.648 62.100 0.055 0.000 0.936 293 T CB 0.424 69.317 68.868 0.042 0.000 1.202 293 T HN 0.645 nan 8.240 nan 0.000 0.621 294 Q N 1.522 121.364 119.800 0.071 0.000 2.394 294 Q HA 0.514 4.854 4.340 0.000 0.000 0.248 294 Q C -0.285 175.750 176.000 0.059 0.000 0.992 294 Q CA -0.121 55.721 55.803 0.065 0.000 0.888 294 Q CB 1.069 29.852 28.738 0.077 0.000 1.257 294 Q HN 0.176 nan 8.270 nan 0.000 0.462 295 S N 2.469 118.194 115.700 0.041 0.000 2.594 295 S HA 0.437 4.907 4.470 0.000 0.000 0.322 295 S C -0.456 174.150 174.600 0.009 0.000 1.085 295 S CA -0.814 57.403 58.200 0.027 0.000 1.116 295 S CB -0.218 62.995 63.200 0.021 0.000 0.979 295 S HN 0.528 nan 8.310 nan 0.000 0.465 296 I N 6.751 127.315 120.570 -0.010 0.000 2.347 296 I HA 0.284 4.454 4.170 0.000 0.000 0.294 296 I C -2.015 174.071 176.117 -0.052 0.000 1.090 296 I CA -2.087 59.188 61.300 -0.041 0.000 1.314 296 I CB 0.648 38.583 38.000 -0.109 0.000 1.423 296 I HN 0.408 nan 8.210 nan 0.000 0.503 297 P HA 0.122 nan 4.420 nan 0.000 0.273 297 P C 0.683 177.947 177.300 -0.060 0.000 1.250 297 P CA -0.216 62.859 63.100 -0.042 0.000 0.793 297 P CB 0.582 32.264 31.700 -0.030 0.000 1.011 298 T N -0.519 113.995 114.554 -0.068 0.000 2.851 298 T HA -0.118 4.232 4.350 0.000 0.000 0.262 298 T C 1.412 176.060 174.700 -0.086 0.000 1.043 298 T CA 1.304 63.349 62.100 -0.092 0.000 1.140 298 T CB -0.599 68.202 68.868 -0.112 0.000 0.872 298 T HN 0.635 nan 8.240 nan 0.000 0.446 299 E N 1.561 121.721 120.200 -0.066 0.000 2.396 299 E HA -0.180 4.170 4.350 0.000 0.000 0.200 299 E C 1.412 177.999 176.600 -0.021 0.000 1.023 299 E CA 1.159 57.531 56.400 -0.047 0.000 0.857 299 E CB -0.477 29.204 29.700 -0.032 0.000 0.775 299 E HN 0.487 nan 8.360 nan 0.000 0.525 300 N N 0.300 118.984 118.700 -0.026 0.000 2.416 300 N HA 0.052 4.792 4.740 0.000 0.000 0.177 300 N C -0.019 175.489 175.510 -0.003 0.000 1.036 300 N CA 0.225 53.268 53.050 -0.012 0.000 0.901 300 N CB 0.318 38.792 38.487 -0.022 0.000 0.976 300 N HN 0.165 nan 8.380 nan 0.000 0.444 301 I N 2.133 122.695 120.570 -0.013 0.000 2.270 301 I HA 0.024 4.194 4.170 0.000 0.000 0.300 301 I C 1.049 177.264 176.117 0.163 0.000 1.186 301 I CA 0.433 61.753 61.300 0.033 0.000 1.431 301 I CB -0.796 37.206 38.000 0.003 0.000 1.485 301 I HN 0.158 nan 8.210 nan 0.000 0.650 302 T N 1.934 116.576 114.554 0.146 0.000 3.085 302 T HA 0.011 4.361 4.350 0.000 0.000 0.263 302 T C 0.661 175.495 174.700 0.224 0.000 1.127 302 T CA 0.323 62.564 62.100 0.235 0.000 1.103 302 T CB -0.032 68.908 68.868 0.119 0.000 0.921 302 T HN 0.696 nan 8.240 nan 0.000 0.510 303 K N -0.564 119.819 120.400 -0.028 0.000 2.597 303 K HA 0.523 4.843 4.320 0.000 0.000 0.282 303 K C -3.703 172.675 176.600 -0.370 0.000 0.975 303 K CA -2.348 53.449 56.287 -0.816 0.000 0.867 303 K CB 0.631 32.132 32.500 -1.666 0.000 1.465 303 K HN -0.281 nan 8.250 nan 0.000 0.417 304 P HA 0.042 nan 4.420 nan 0.000 0.261 304 P C -0.732 176.563 177.300 -0.009 0.000 1.183 304 P CA 0.277 63.347 63.100 -0.051 0.000 0.761 304 P CB 0.243 31.956 31.700 0.023 0.000 0.785 305 I N 3.186 123.796 120.570 0.067 0.000 2.342 305 I HA 0.161 4.331 4.170 0.000 0.000 0.291 305 I C 1.356 177.520 176.117 0.078 0.000 1.010 305 I CA 0.168 61.503 61.300 0.058 0.000 1.308 305 I CB 1.260 39.288 38.000 0.048 0.000 1.400 305 I HN 0.392 nan 8.210 nan 0.000 0.488 306 T N 2.604 117.191 114.554 0.055 0.000 3.058 306 T HA 0.328 4.678 4.350 0.000 0.000 0.278 306 T C 0.278 174.994 174.700 0.027 0.000 0.974 306 T CA -0.475 61.650 62.100 0.043 0.000 0.893 306 T CB 0.237 69.110 68.868 0.008 0.000 1.138 306 T HN 0.677 nan 8.240 nan 0.000 0.529 307 R N -0.112 120.413 120.500 0.041 0.000 2.663 307 R HA 0.758 5.098 4.340 0.000 0.000 0.267 307 R C -1.905 174.412 176.300 0.029 0.000 1.038 307 R CA -1.076 55.039 56.100 0.025 0.000 0.886 307 R CB 1.576 31.869 30.300 -0.011 0.000 1.249 307 R HN 0.005 nan 8.270 nan 0.000 0.463 308 V N 0.690 120.610 119.914 0.010 0.000 2.881 308 V HA 0.636 4.756 4.120 0.000 0.000 0.316 308 V C -0.445 175.606 176.094 -0.072 0.000 1.070 308 V CA -0.893 61.346 62.300 -0.101 0.000 0.976 308 V CB 1.932 33.737 31.823 -0.030 0.000 1.038 308 V HN 0.783 nan 8.190 nan 0.000 0.446 309 K N 2.495 122.807 120.400 -0.148 0.000 2.687 309 K HA 0.511 4.831 4.320 0.000 0.000 0.249 309 K C -2.079 174.494 176.600 -0.046 0.000 0.994 309 K CA -0.625 55.622 56.287 -0.067 0.000 0.913 309 K CB 1.631 34.082 32.500 -0.082 0.000 1.202 309 K HN 0.558 nan 8.250 nan 0.000 0.460 310 L N 3.909 125.172 121.223 0.066 0.000 2.265 310 L HA 0.502 4.842 4.340 0.000 0.000 0.289 310 L C -1.066 175.892 176.870 0.147 0.000 1.033 310 L CA 0.348 55.249 54.840 0.101 0.000 0.814 310 L CB 1.189 43.334 42.059 0.145 0.000 1.203 310 L HN 0.686 nan 8.230 nan 0.000 0.423 311 S N 3.808 119.600 115.700 0.155 0.000 2.632 311 S HA 0.797 5.267 4.470 0.000 0.000 0.289 311 S C -0.913 173.841 174.600 0.255 0.000 1.115 311 S CA -0.713 57.594 58.200 0.178 0.000 0.889 311 S CB 1.650 64.888 63.200 0.065 0.000 1.116 311 S HN 0.653 nan 8.310 nan 0.000 0.486 312 Y N -0.566 119.723 120.300 -0.018 0.000 2.588 312 Y HA 0.829 5.379 4.550 0.000 0.000 0.343 312 Y C -1.321 174.456 175.900 -0.205 0.000 1.065 312 Y CA -1.146 56.831 58.100 -0.206 0.000 1.038 312 Y CB 1.488 39.704 38.460 -0.407 0.000 1.297 312 Y HN 0.990 nan 8.280 nan 0.000 0.467 313 K N 3.788 123.862 120.400 -0.543 0.000 2.508 313 K HA 0.713 5.033 4.320 0.000 0.000 0.260 313 K C -1.404 174.892 176.600 -0.507 0.000 0.949 313 K CA -0.811 55.127 56.287 -0.580 0.000 0.834 313 K CB 2.905 35.209 32.500 -0.327 0.000 1.365 313 K HN 0.912 nan 8.250 nan 0.000 0.437 314 I N -1.798 118.466 120.570 -0.510 0.000 4.030 314 I HA 0.528 4.698 4.170 0.000 0.000 0.248 314 I C -0.022 175.902 176.117 -0.322 0.000 1.284 314 I CA -0.946 60.049 61.300 -0.509 0.000 1.223 314 I CB 1.191 38.798 38.000 -0.654 0.000 1.446 314 I HN 0.747 nan 8.210 nan 0.000 0.519 315 N N -1.734 116.794 118.700 -0.286 0.000 2.104 315 N HA 0.126 4.866 4.740 0.000 0.000 0.227 315 N C -0.813 174.620 175.510 -0.128 0.000 1.321 315 N CA 0.175 53.121 53.050 -0.173 0.000 0.877 315 N CB 0.998 39.404 38.487 -0.135 0.000 1.117 315 N HN 0.534 nan 8.380 nan 0.000 0.486 316 Q N 0.181 119.897 119.800 -0.140 0.000 2.359 316 Q HA 0.312 4.652 4.340 0.000 0.000 0.274 316 Q C 0.002 175.952 176.000 -0.083 0.000 1.074 316 Q CA -0.548 55.201 55.803 -0.089 0.000 0.810 316 Q CB 1.748 30.449 28.738 -0.061 0.000 1.342 316 Q HN 0.080 nan 8.270 nan 0.000 0.427 317 Q N 0.361 120.126 119.800 -0.059 0.000 2.119 317 Q HA -0.071 4.269 4.340 0.000 0.000 0.201 317 Q C 1.395 177.375 176.000 -0.034 0.000 0.972 317 Q CA 1.839 57.614 55.803 -0.048 0.000 0.847 317 Q CB -0.236 28.480 28.738 -0.037 0.000 0.903 317 Q HN 0.878 nan 8.270 nan 0.000 0.433 318 T N -2.603 111.935 114.554 -0.027 0.000 3.496 318 T HA 0.384 4.734 4.350 0.000 0.000 0.253 318 T C 1.031 175.731 174.700 -0.001 0.000 1.134 318 T CA 0.530 62.623 62.100 -0.013 0.000 0.993 318 T CB 0.053 68.915 68.868 -0.010 0.000 1.018 318 T HN 0.208 nan 8.240 nan 0.000 0.571 319 A N 0.206 123.020 122.820 -0.010 0.000 2.263 319 A HA 0.474 4.794 4.320 0.000 0.000 0.200 319 A C 1.817 179.412 177.584 0.019 0.000 1.428 319 A CA -0.244 51.802 52.037 0.015 0.000 1.050 319 A CB 0.088 19.068 19.000 -0.033 0.000 1.226 319 A HN 0.495 nan 8.150 nan 0.000 0.501 320 I N 0.449 121.010 120.570 -0.014 0.000 2.454 320 I HA -0.152 4.018 4.170 0.000 0.000 0.254 320 I C 2.167 178.297 176.117 0.023 0.000 1.156 320 I CA 1.594 62.888 61.300 -0.010 0.000 1.433 320 I CB -0.256 37.724 38.000 -0.034 0.000 1.082 320 I HN 0.393 nan 8.210 nan 0.000 0.432 321 G N 0.096 108.912 108.800 0.027 0.000 3.088 321 G HA2 -0.056 3.904 3.960 0.000 0.000 0.217 321 G HA3 -0.056 3.904 3.960 0.000 0.000 0.217 321 G C 0.475 175.408 174.900 0.054 0.000 1.159 321 G CA -0.166 44.955 45.100 0.034 0.000 0.760 321 G HN 0.137 nan 8.290 nan 0.000 0.550 322 N N 1.986 120.732 118.700 0.076 0.000 2.555 322 N HA 0.170 4.910 4.740 0.000 0.000 0.244 322 N C 0.469 176.059 175.510 0.133 0.000 1.114 322 N CA -0.350 52.763 53.050 0.106 0.000 0.963 322 N CB 0.888 39.454 38.487 0.132 0.000 1.276 322 N HN 0.017 nan 8.380 nan 0.000 0.510 323 V N 1.422 121.400 119.914 0.106 0.000 2.475 323 V HA 0.286 4.406 4.120 0.000 0.000 0.292 323 V C 0.795 176.961 176.094 0.120 0.000 1.003 323 V CA -1.154 61.206 62.300 0.100 0.000 1.120 323 V CB -0.566 31.302 31.823 0.075 0.000 0.937 323 V HN 0.561 nan 8.190 nan 0.000 0.476 324 A N 4.115 126.999 122.820 0.106 0.000 2.253 324 A HA 0.658 4.978 4.320 0.000 0.000 0.316 324 A C 0.475 178.098 177.584 0.066 0.000 1.327 324 A CA -0.356 51.743 52.037 0.104 0.000 0.917 324 A CB 0.311 19.285 19.000 -0.044 0.000 1.162 324 A HN 0.871 nan 8.150 nan 0.000 0.535 325 T N 3.002 117.620 114.554 0.106 0.000 2.909 325 T HA 0.372 4.722 4.350 0.000 0.000 0.286 325 T C 1.321 176.077 174.700 0.094 0.000 1.002 325 T CA -0.232 61.912 62.100 0.073 0.000 1.074 325 T CB 0.943 69.846 68.868 0.058 0.000 0.984 325 T HN 0.499 nan 8.240 nan 0.000 0.495 326 L N 1.850 123.105 121.223 0.054 0.000 2.253 326 L HA 0.223 4.563 4.340 0.000 0.000 0.205 326 L C 2.656 179.542 176.870 0.026 0.000 1.078 326 L CA 0.451 55.323 54.840 0.053 0.000 0.805 326 L CB -0.344 41.722 42.059 0.011 0.000 0.963 326 L HN 0.854 nan 8.230 nan 0.000 0.459 327 G N -0.788 108.018 108.800 0.009 0.000 2.625 327 G HA2 -0.176 3.784 3.960 0.000 0.000 0.214 327 G HA3 -0.176 3.784 3.960 0.000 0.000 0.214 327 G C 1.400 176.287 174.900 -0.020 0.000 1.132 327 G CA 1.008 46.103 45.100 -0.008 0.000 0.782 327 G HN 0.250 nan 8.290 nan 0.000 0.538 328 T N 1.437 115.978 114.554 -0.021 0.000 2.665 328 T HA -0.147 4.203 4.350 0.000 0.000 0.268 328 T C 2.165 176.829 174.700 -0.061 0.000 1.035 328 T CA 1.155 63.228 62.100 -0.044 0.000 1.151 328 T CB -0.133 68.699 68.868 -0.061 0.000 0.862 328 T HN 0.175 nan 8.240 nan 0.000 0.438 329 M N 0.586 120.143 119.600 -0.072 0.000 2.428 329 M HA 0.332 4.812 4.480 0.000 0.000 0.239 329 M C 1.133 177.397 176.300 -0.060 0.000 1.121 329 M CA 0.246 55.499 55.300 -0.078 0.000 1.019 329 M CB -0.333 32.205 32.600 -0.103 0.000 1.485 329 M HN 0.444 nan 8.290 nan 0.000 0.484 330 G N 1.032 109.803 108.800 -0.049 0.000 2.357 330 G HA2 0.021 3.981 3.960 0.000 0.000 0.643 330 G HA3 0.021 3.981 3.960 0.000 0.000 0.643 330 G C -3.277 171.598 174.900 -0.041 0.000 1.358 330 G CA -1.371 43.704 45.100 -0.042 0.000 0.986 330 G HN -0.034 nan 8.290 nan 0.000 0.620 331 P HA 0.400 nan 4.420 nan 0.000 0.264 331 P C 0.157 177.430 177.300 -0.044 0.000 1.183 331 P CA 0.777 63.855 63.100 -0.036 0.000 0.763 331 P CB 0.736 32.416 31.700 -0.035 0.000 0.807 332 A N 2.478 125.272 122.820 -0.044 0.000 2.415 332 A HA 0.484 4.804 4.320 0.000 0.000 0.309 332 A C 0.236 177.783 177.584 -0.063 0.000 1.356 332 A CA 0.232 52.234 52.037 -0.058 0.000 0.998 332 A CB -0.505 18.464 19.000 -0.052 0.000 1.145 332 A HN 0.397 nan 8.150 nan 0.000 0.545 333 S N 1.866 117.527 115.700 -0.065 0.000 2.543 333 S HA 0.584 5.054 4.470 0.000 0.000 0.271 333 S C -1.317 173.259 174.600 -0.039 0.000 1.148 333 S CA -0.373 57.793 58.200 -0.056 0.000 0.914 333 S CB 1.348 64.517 63.200 -0.051 0.000 1.096 333 S HN 0.716 nan 8.310 nan 0.000 0.471 334 V N 4.363 124.267 119.914 -0.016 0.000 2.487 334 V HA 0.732 4.852 4.120 0.000 0.000 0.298 334 V C -0.036 176.114 176.094 0.092 0.000 1.028 334 V CA -0.535 61.792 62.300 0.046 0.000 0.860 334 V CB 1.648 33.516 31.823 0.074 0.000 0.991 334 V HN 0.964 nan 8.190 nan 0.000 0.427 335 S N 4.728 120.489 115.700 0.102 0.000 2.568 335 S HA 0.937 5.407 4.470 0.000 0.000 0.302 335 S C -0.926 173.803 174.600 0.215 0.000 1.082 335 S CA -0.667 57.559 58.200 0.043 0.000 1.009 335 S CB 2.006 65.187 63.200 -0.031 0.000 1.069 335 S HN 0.671 nan 8.310 nan 0.000 0.500 336 F N -0.868 119.159 119.950 0.129 0.000 2.578 336 F HA 0.822 5.349 4.527 0.000 0.000 0.311 336 F C -0.370 175.504 175.800 0.123 0.000 1.094 336 F CA -0.959 57.124 58.000 0.139 0.000 0.923 336 F CB 1.721 40.845 39.000 0.205 0.000 1.230 336 F HN 0.637 nan 8.300 nan 0.000 0.450 337 S N 1.765 117.591 115.700 0.210 0.000 2.605 337 S HA 0.713 5.183 4.470 0.000 0.000 0.308 337 S C -1.190 173.483 174.600 0.122 0.000 1.113 337 S CA -0.409 57.855 58.200 0.106 0.000 1.049 337 S CB 1.081 64.307 63.200 0.044 0.000 1.001 337 S HN 0.739 nan 8.310 nan 0.000 0.480 338 S N 3.437 119.206 115.700 0.115 0.000 2.451 338 S HA 0.663 5.133 4.470 0.000 0.000 0.301 338 S C 0.627 175.255 174.600 0.046 0.000 1.116 338 S CA -0.746 57.505 58.200 0.085 0.000 1.093 338 S CB 1.422 64.689 63.200 0.113 0.000 1.017 338 S HN 0.992 nan 8.310 nan 0.000 0.482 339 G N 0.933 109.750 108.800 0.029 0.000 2.491 339 G HA2 0.259 4.219 3.960 0.000 0.000 0.238 339 G HA3 0.259 4.219 3.960 0.000 0.000 0.238 339 G C 0.381 175.293 174.900 0.020 0.000 1.277 339 G CA -0.364 44.749 45.100 0.021 0.000 0.851 339 G HN 0.997 nan 8.290 nan 0.000 0.573 340 N N -0.150 118.563 118.700 0.022 0.000 2.857 340 N HA -0.280 4.460 4.740 0.000 0.000 0.242 340 N C 1.731 177.254 175.510 0.022 0.000 0.983 340 N CA 0.869 53.933 53.050 0.023 0.000 0.934 340 N CB -0.938 37.562 38.487 0.021 0.000 1.115 340 N HN 0.728 nan 8.380 nan 0.000 0.593 341 G N 0.755 109.569 108.800 0.024 0.000 2.469 341 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 341 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 341 G C 1.219 176.130 174.900 0.019 0.000 1.150 341 G CA 1.344 46.463 45.100 0.033 0.000 0.763 341 G HN 0.348 nan 8.290 nan 0.000 0.561 342 N N -0.180 118.520 118.700 -0.001 0.000 2.270 342 N HA 0.124 4.864 4.740 0.000 0.000 0.198 342 N C 0.093 175.601 175.510 -0.004 0.000 1.117 342 N CA -0.132 52.910 53.050 -0.012 0.000 0.845 342 N CB 0.778 39.245 38.487 -0.033 0.000 0.980 342 N HN 0.072 nan 8.380 nan 0.000 0.486 343 V N 3.207 123.126 119.914 0.008 0.000 2.479 343 V HA 0.120 4.240 4.120 0.000 0.000 0.281 343 V C -1.993 174.106 176.094 0.009 0.000 1.031 343 V CA -1.227 61.079 62.300 0.009 0.000 1.038 343 V CB 0.662 32.496 31.823 0.019 0.000 0.981 343 V HN -0.004 nan 8.190 nan 0.000 0.478 344 P HA 0.258 nan 4.420 nan 0.000 0.263 344 P C 0.941 178.243 177.300 0.003 0.000 1.195 344 P CA 1.270 64.364 63.100 -0.011 0.000 0.762 344 P CB 0.643 32.319 31.700 -0.039 0.000 0.799 345 G N 1.492 110.309 108.800 0.030 0.000 2.307 345 G HA2 -0.264 3.696 3.960 0.000 0.000 0.210 345 G HA3 -0.264 3.696 3.960 0.000 0.000 0.210 345 G C 0.944 175.908 174.900 0.107 0.000 1.005 345 G CA 0.143 45.280 45.100 0.061 0.000 0.634 345 G HN 0.367 nan 8.290 nan 0.000 0.496 346 V N 0.791 120.754 119.914 0.081 0.000 2.323 346 V HA 0.214 4.334 4.120 0.000 0.000 0.244 346 V C 2.451 178.613 176.094 0.113 0.000 1.041 346 V CA 2.218 64.562 62.300 0.074 0.000 1.025 346 V CB -0.145 31.702 31.823 0.040 0.000 0.656 346 V HN 0.393 nan 8.190 nan 0.000 0.451 347 L N -1.626 119.680 121.223 0.139 0.000 2.803 347 L HA 0.333 4.673 4.340 0.000 0.000 0.246 347 L C 0.956 177.956 176.870 0.217 0.000 1.100 347 L CA 0.051 55.014 54.840 0.206 0.000 0.919 347 L CB 0.679 42.838 42.059 0.168 0.000 1.285 347 L HN 0.201 nan 8.230 nan 0.000 0.522 348 R N 1.637 122.220 120.500 0.138 0.000 2.574 348 R HA 0.445 4.785 4.340 0.000 0.000 0.288 348 R C -3.035 173.295 176.300 0.050 0.000 1.004 348 R CA -1.390 54.757 56.100 0.079 0.000 0.895 348 R CB 2.997 33.310 30.300 0.021 0.000 1.191 348 R HN -0.266 nan 8.270 nan 0.000 0.444 349 P HA 0.403 nan 4.420 nan 0.000 0.286 349 P C -0.607 176.738 177.300 0.075 0.000 1.292 349 P CA -0.748 62.361 63.100 0.015 0.000 0.842 349 P CB 1.487 33.161 31.700 -0.044 0.000 1.207 350 I N -3.429 117.187 120.570 0.076 0.000 2.910 350 I HA 0.681 4.851 4.170 0.000 0.000 0.310 350 I C -0.940 175.173 176.117 -0.007 0.000 1.043 350 I CA -0.759 60.552 61.300 0.018 0.000 1.053 350 I CB 2.254 40.251 38.000 -0.004 0.000 1.242 350 I HN 0.047 nan 8.210 nan 0.000 0.452 351 T N 5.286 119.778 114.554 -0.103 0.000 2.809 351 T HA 0.542 4.892 4.350 0.000 0.000 0.284 351 T C -0.352 174.260 174.700 -0.146 0.000 0.992 351 T CA -0.421 61.620 62.100 -0.097 0.000 0.957 351 T CB 1.187 69.987 68.868 -0.114 0.000 0.942 351 T HN 0.372 nan 8.240 nan 0.000 0.439 352 L N 3.338 124.503 121.223 -0.097 0.000 2.289 352 L HA 0.702 5.042 4.340 0.000 0.000 0.285 352 L C -0.507 176.319 176.870 -0.073 0.000 1.049 352 L CA -1.037 53.741 54.840 -0.103 0.000 0.804 352 L CB 1.426 43.423 42.059 -0.104 0.000 1.195 352 L HN 0.308 nan 8.230 nan 0.000 0.428 353 V N 2.806 122.695 119.914 -0.041 0.000 2.380 353 V HA 0.542 4.662 4.120 0.000 0.000 0.286 353 V C 0.168 176.321 176.094 0.100 0.000 1.015 353 V CA -0.506 61.804 62.300 0.017 0.000 0.834 353 V CB 1.530 33.370 31.823 0.029 0.000 1.009 353 V HN 0.861 nan 8.190 nan 0.000 0.428 354 A N 5.373 128.246 122.820 0.089 0.000 2.301 354 A HA 0.877 5.197 4.320 0.000 0.000 0.312 354 A C -0.860 176.941 177.584 0.361 0.000 1.182 354 A CA -0.420 51.722 52.037 0.176 0.000 0.826 354 A CB 0.668 19.755 19.000 0.144 0.000 1.134 354 A HN 1.051 nan 8.150 nan 0.000 0.501 355 Y N 0.199 120.685 120.300 0.309 0.000 2.409 355 Y HA 0.749 5.299 4.550 0.000 0.000 0.343 355 Y C -0.340 175.658 175.900 0.163 0.000 0.973 355 Y CA -0.919 57.330 58.100 0.248 0.000 1.064 355 Y CB 1.266 39.824 38.460 0.163 0.000 1.207 355 Y HN 0.860 nan 8.280 nan 0.000 0.452 356 E N 1.579 121.833 120.200 0.088 0.000 2.433 356 E HA 0.450 4.800 4.350 0.000 0.000 0.278 356 E C -1.202 175.350 176.600 -0.080 0.000 0.976 356 E CA -1.402 54.921 56.400 -0.128 0.000 0.793 356 E CB 1.711 31.114 29.700 -0.496 0.000 1.311 356 E HN 0.629 nan 8.360 nan 0.000 0.460 357 K N 0.941 121.294 120.400 -0.080 0.000 3.096 357 K HA -0.183 4.137 4.320 0.000 0.000 0.266 357 K C -0.520 176.090 176.600 0.015 0.000 1.043 357 K CA 0.906 57.163 56.287 -0.049 0.000 0.758 357 K CB -1.595 30.850 32.500 -0.093 0.000 1.260 357 K HN 0.618 nan 8.250 nan 0.000 0.481 358 M N 0.412 120.058 119.600 0.076 0.000 2.367 358 M HA 0.114 4.594 4.480 0.000 0.000 0.339 358 M C 0.615 176.950 176.300 0.059 0.000 1.177 358 M CA -0.280 55.068 55.300 0.080 0.000 1.068 358 M CB 1.525 34.201 32.600 0.126 0.000 1.602 358 M HN -0.026 nan 8.290 nan 0.000 0.457 359 T N 4.236 118.812 114.554 0.036 0.000 2.829 359 T HA 0.143 4.493 4.350 0.000 0.000 0.293 359 T C -2.325 172.397 174.700 0.036 0.000 0.970 359 T CA -0.707 61.409 62.100 0.028 0.000 1.168 359 T CB -0.222 68.655 68.868 0.017 0.000 0.911 359 T HN 0.326 nan 8.240 nan 0.000 0.535 360 P HA 0.109 nan 4.420 nan 0.000 0.267 360 P C 0.818 178.138 177.300 0.034 0.000 1.201 360 P CA -0.009 63.119 63.100 0.047 0.000 0.775 360 P CB 0.259 31.983 31.700 0.039 0.000 0.854 361 L N -2.029 119.216 121.223 0.038 0.000 4.884 361 L HA -0.266 4.074 4.340 0.000 0.000 0.430 361 L C 0.711 177.591 176.870 0.016 0.000 1.087 361 L CA 0.726 55.582 54.840 0.026 0.000 1.033 361 L CB -2.392 39.679 42.059 0.021 0.000 2.030 361 L HN 0.534 nan 8.230 nan 0.000 0.762 362 S N 0.723 116.430 115.700 0.013 0.000 2.681 362 S HA 0.798 5.268 4.470 0.000 0.000 0.270 362 S C 0.024 174.612 174.600 -0.020 0.000 1.209 362 S CA -0.670 57.529 58.200 -0.002 0.000 0.988 362 S CB 2.242 65.439 63.200 -0.004 0.000 1.006 362 S HN 0.330 nan 8.310 nan 0.000 0.558 363 I N -0.556 119.994 120.570 -0.033 0.000 2.378 363 I HA 0.572 4.742 4.170 0.000 0.000 0.291 363 I C -1.068 174.996 176.117 -0.088 0.000 0.992 363 I CA -1.159 60.109 61.300 -0.053 0.000 1.154 363 I CB 1.356 39.338 38.000 -0.029 0.000 1.315 363 I HN 0.523 nan 8.210 nan 0.000 0.448 364 L N 5.861 126.992 121.223 -0.153 0.000 2.270 364 L HA 0.396 4.736 4.340 0.000 0.000 0.286 364 L C 0.253 177.043 176.870 -0.133 0.000 1.059 364 L CA 0.441 55.161 54.840 -0.199 0.000 0.839 364 L CB 1.075 42.888 42.059 -0.411 0.000 1.221 364 L HN 0.812 nan 8.230 nan 0.000 0.431 365 T N 4.478 118.992 114.554 -0.066 0.000 2.780 365 T HA 0.516 4.866 4.350 0.000 0.000 0.294 365 T C -0.598 174.107 174.700 0.010 0.000 0.949 365 T CA -0.330 61.759 62.100 -0.018 0.000 1.074 365 T CB 0.343 69.209 68.868 -0.003 0.000 0.910 365 T HN 0.365 nan 8.240 nan 0.000 0.501 366 V N 4.828 124.776 119.914 0.057 0.000 2.409 366 V HA 0.741 4.861 4.120 0.000 0.000 0.291 366 V C 0.143 176.314 176.094 0.128 0.000 1.020 366 V CA -0.931 61.437 62.300 0.112 0.000 0.848 366 V CB 1.237 33.155 31.823 0.159 0.000 0.990 366 V HN 1.098 nan 8.190 nan 0.000 0.430 367 A N 3.872 126.748 122.820 0.094 0.000 2.303 367 A HA 0.901 5.221 4.320 0.000 0.000 0.320 367 A C 0.197 177.802 177.584 0.036 0.000 1.192 367 A CA -0.149 51.917 52.037 0.049 0.000 0.821 367 A CB 1.338 20.350 19.000 0.021 0.000 1.188 367 A HN 1.007 nan 8.150 nan 0.000 0.492 368 G N 0.193 108.991 108.800 -0.003 0.000 2.453 368 G HA2 0.603 4.563 3.960 0.000 0.000 0.323 368 G HA3 0.603 4.563 3.960 0.000 0.000 0.323 368 G C -1.235 173.602 174.900 -0.106 0.000 1.198 368 G CA -0.576 44.462 45.100 -0.104 0.000 0.959 368 G HN 1.003 nan 8.290 nan 0.000 0.482 369 V N 0.567 120.383 119.914 -0.162 0.000 2.623 369 V HA 0.661 4.781 4.120 0.000 0.000 0.304 369 V C -0.386 175.620 176.094 -0.147 0.000 1.054 369 V CA -0.857 61.379 62.300 -0.106 0.000 0.882 369 V CB 1.701 33.479 31.823 -0.076 0.000 1.002 369 V HN 0.831 nan 8.190 nan 0.000 0.424 370 S N 3.915 119.554 115.700 -0.101 0.000 2.536 370 S HA 0.627 5.097 4.470 0.000 0.000 0.287 370 S C -0.926 173.551 174.600 -0.205 0.000 1.101 370 S CA -0.933 57.140 58.200 -0.212 0.000 0.950 370 S CB 1.710 64.788 63.200 -0.202 0.000 1.056 370 S HN 0.731 nan 8.310 nan 0.000 0.481 371 N N 1.499 119.999 118.700 -0.333 0.000 2.354 371 N HA 0.480 5.220 4.740 0.000 0.000 0.287 371 N C -1.636 173.683 175.510 -0.317 0.000 1.016 371 N CA -0.289 52.652 53.050 -0.181 0.000 0.871 371 N CB 1.467 39.910 38.487 -0.074 0.000 1.299 371 N HN 0.521 nan 8.380 nan 0.000 0.482 372 Y N 0.021 120.299 120.300 -0.037 0.000 2.587 372 Y HA 0.363 4.913 4.550 0.000 0.000 0.337 372 Y C 0.512 176.386 175.900 -0.042 0.000 1.065 372 Y CA -0.846 57.219 58.100 -0.059 0.000 1.126 372 Y CB 1.611 40.005 38.460 -0.109 0.000 1.279 372 Y HN 0.252 nan 8.280 nan 0.000 0.489 373 E N 2.242 122.509 120.200 0.111 0.000 2.113 373 E HA 0.521 4.871 4.350 0.000 0.000 0.273 373 E C -1.342 175.379 176.600 0.203 0.000 0.924 373 E CA -0.355 56.103 56.400 0.096 0.000 0.764 373 E CB 1.302 30.906 29.700 -0.160 0.000 1.104 373 E HN 0.432 nan 8.360 nan 0.000 0.406 374 L N 3.382 124.711 121.223 0.177 0.000 2.323 374 L HA 0.603 4.943 4.340 0.000 0.000 0.265 374 L C -0.332 176.687 176.870 0.249 0.000 1.012 374 L CA -1.048 53.843 54.840 0.086 0.000 0.820 374 L CB 1.849 43.579 42.059 -0.548 0.000 1.334 374 L HN 0.430 nan 8.230 nan 0.000 0.427 375 I N 2.515 123.274 120.570 0.316 0.000 2.390 375 I HA 0.300 4.470 4.170 0.000 0.000 0.283 375 I C -2.305 174.048 176.117 0.393 0.000 1.016 375 I CA -1.951 59.523 61.300 0.291 0.000 1.151 375 I CB 1.866 39.984 38.000 0.197 0.000 1.293 375 I HN 0.188 nan 8.210 nan 0.000 0.458 376 P HA -0.013 nan 4.420 nan 0.000 0.267 376 P C -0.789 176.526 177.300 0.025 0.000 1.200 376 P CA -0.103 63.090 63.100 0.155 0.000 0.772 376 P CB 0.287 32.031 31.700 0.072 0.000 0.855 377 N N 3.865 122.496 118.700 -0.114 0.000 2.444 377 N HA 0.109 4.849 4.740 0.000 0.000 0.255 377 N C -1.517 173.952 175.510 -0.068 0.000 1.255 377 N CA -1.259 51.745 53.050 -0.077 0.000 0.933 377 N CB -0.248 38.166 38.487 -0.121 0.000 1.143 377 N HN 0.230 nan 8.380 nan 0.000 0.453 378 P HA -0.243 nan 4.420 nan 0.000 0.218 378 P C 0.641 177.914 177.300 -0.044 0.000 1.146 378 P CA 1.356 64.438 63.100 -0.030 0.000 0.820 378 P CB 0.220 31.907 31.700 -0.022 0.000 0.778 379 E N -0.139 120.023 120.200 -0.063 0.000 2.046 379 E HA -0.041 4.309 4.350 0.000 0.000 0.190 379 E C 2.210 178.765 176.600 -0.076 0.000 0.982 379 E CA 0.695 57.056 56.400 -0.066 0.000 0.800 379 E CB -0.672 28.983 29.700 -0.075 0.000 0.756 379 E HN 0.303 nan 8.360 nan 0.000 0.449 380 L N 0.704 121.862 121.223 -0.109 0.000 2.291 380 L HA -0.080 4.260 4.340 0.000 0.000 0.214 380 L C 2.388 179.219 176.870 -0.064 0.000 1.120 380 L CA 0.226 54.998 54.840 -0.113 0.000 0.799 380 L CB -0.114 41.820 42.059 -0.209 0.000 0.925 380 L HN 0.123 nan 8.230 nan 0.000 0.446 381 L N -0.556 120.637 121.223 -0.050 0.000 2.201 381 L HA -0.220 4.120 4.340 0.000 0.000 0.212 381 L C 2.377 179.231 176.870 -0.026 0.000 1.105 381 L CA 1.114 55.938 54.840 -0.027 0.000 0.775 381 L CB -0.377 41.670 42.059 -0.020 0.000 0.913 381 L HN 0.256 nan 8.230 nan 0.000 0.440 382 K N -0.138 120.244 120.400 -0.031 0.000 2.211 382 K HA -0.124 4.196 4.320 0.000 0.000 0.204 382 K C 1.277 177.864 176.600 -0.022 0.000 1.047 382 K CA 1.093 57.364 56.287 -0.026 0.000 0.935 382 K CB 0.020 32.504 32.500 -0.027 0.000 0.728 382 K HN 0.396 nan 8.250 nan 0.000 0.452 383 N N -0.838 117.848 118.700 -0.023 0.000 2.211 383 N HA 0.073 4.813 4.740 0.000 0.000 0.216 383 N C -0.266 175.237 175.510 -0.011 0.000 1.240 383 N CA -0.003 53.037 53.050 -0.017 0.000 0.895 383 N CB 0.791 39.267 38.487 -0.019 0.000 1.102 383 N HN 0.065 nan 8.380 nan 0.000 0.498 384 M N 2.096 121.690 119.600 -0.009 0.000 2.180 384 M HA 0.278 4.758 4.480 0.000 0.000 0.350 384 M C -0.733 175.567 176.300 -0.000 0.000 1.125 384 M CA -0.486 54.818 55.300 0.006 0.000 1.031 384 M CB 1.640 34.256 32.600 0.026 0.000 1.623 384 M HN -0.319 nan 8.290 nan 0.000 0.451 385 V N 3.481 123.392 119.914 -0.005 0.000 2.614 385 V HA 0.333 4.453 4.120 0.000 0.000 0.291 385 V C 0.432 176.505 176.094 -0.035 0.000 1.049 385 V CA -0.509 61.776 62.300 -0.025 0.000 1.038 385 V CB 0.737 32.544 31.823 -0.027 0.000 0.980 385 V HN 0.902 nan 8.190 nan 0.000 0.481 386 T N 3.194 117.706 114.554 -0.069 0.000 2.855 386 T HA 0.793 5.143 4.350 0.000 0.000 0.281 386 T C -0.500 174.090 174.700 -0.184 0.000 1.007 386 T CA -0.988 61.047 62.100 -0.108 0.000 1.009 386 T CB 1.578 70.384 68.868 -0.102 0.000 0.983 386 T HN 0.680 nan 8.240 nan 0.000 0.455 387 R N 1.150 121.503 120.500 -0.245 0.000 2.744 387 R HA 0.426 4.766 4.340 0.000 0.000 0.279 387 R C -0.963 175.161 176.300 -0.294 0.000 0.977 387 R CA -0.942 55.006 56.100 -0.253 0.000 0.906 387 R CB 1.840 32.042 30.300 -0.164 0.000 1.197 387 R HN 0.659 nan 8.270 nan 0.000 0.463 388 Y N 0.283 120.536 120.300 -0.078 0.000 2.457 388 Y HA 0.113 4.663 4.550 0.000 0.000 0.341 388 Y C 1.701 177.596 175.900 -0.008 0.000 1.240 388 Y CA 0.053 58.147 58.100 -0.009 0.000 1.437 388 Y CB 0.615 39.088 38.460 0.022 0.000 1.328 388 Y HN 0.725 nan 8.280 nan 0.000 0.588 389 G N 2.524 111.519 108.800 0.325 0.000 2.554 389 G HA2 0.042 4.002 3.960 0.000 0.000 0.238 389 G HA3 0.042 4.002 3.960 0.000 0.000 0.238 389 G C -0.583 174.425 174.900 0.180 0.000 1.259 389 G CA -0.705 44.555 45.100 0.267 0.000 0.843 389 G HN 0.567 nan 8.290 nan 0.000 0.582 390 K N -0.214 120.269 120.400 0.139 0.000 2.518 390 K HA -0.078 4.242 4.320 0.000 0.000 0.276 390 K C -0.408 176.288 176.600 0.161 0.000 0.974 390 K CA 0.121 56.485 56.287 0.128 0.000 0.986 390 K CB 0.429 32.985 32.500 0.092 0.000 0.901 390 K HN 0.493 nan 8.250 nan 0.000 0.497 391 Y N 2.802 123.118 120.300 0.028 0.000 2.531 391 Y HA 0.001 4.551 4.550 0.000 0.000 0.347 391 Y C -0.471 175.433 175.900 0.005 0.000 1.024 391 Y CA -0.387 57.719 58.100 0.010 0.000 1.306 391 Y CB 0.157 38.619 38.460 0.004 0.000 1.149 391 Y HN 0.422 nan 8.280 nan 0.000 0.527 392 D N 8.507 128.711 120.400 -0.327 0.000 2.468 392 D HA 0.313 4.953 4.640 0.000 0.000 0.272 392 D C -2.181 173.897 176.300 -0.370 0.000 1.221 392 D CA -1.965 51.838 54.000 -0.328 0.000 0.860 392 D CB 1.287 42.010 40.800 -0.129 0.000 1.190 392 D HN 0.299 nan 8.370 nan 0.000 0.509 393 P HA -0.035 nan 4.420 nan 0.000 0.217 393 P C 0.865 178.061 177.300 -0.174 0.000 1.150 393 P CA 0.832 63.726 63.100 -0.343 0.000 0.832 393 P CB 0.566 32.046 31.700 -0.366 0.000 0.787 394 E N -1.272 118.836 120.200 -0.154 0.000 2.472 394 E HA 0.132 4.482 4.350 0.000 0.000 0.196 394 E C 2.049 178.637 176.600 -0.020 0.000 1.033 394 E CA 0.377 56.735 56.400 -0.070 0.000 0.886 394 E CB -0.724 28.938 29.700 -0.064 0.000 0.944 394 E HN 0.177 nan 8.360 nan 0.000 0.492 395 G N 1.773 110.545 108.800 -0.046 0.000 2.491 395 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 395 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 395 G C 1.555 176.508 174.900 0.089 0.000 1.180 395 G CA 0.850 45.973 45.100 0.039 0.000 0.774 395 G HN 0.269 nan 8.290 nan 0.000 0.562 396 L N 0.955 122.144 121.223 -0.056 0.000 2.056 396 L HA 0.052 4.392 4.340 0.000 0.000 0.207 396 L C 2.432 179.233 176.870 -0.117 0.000 1.078 396 L CA 1.692 56.426 54.840 -0.176 0.000 0.749 396 L CB -0.618 41.244 42.059 -0.329 0.000 0.901 396 L HN 0.088 nan 8.230 nan 0.000 0.433 397 N N -1.313 117.364 118.700 -0.039 0.000 2.104 397 N HA -0.277 4.463 4.740 0.000 0.000 0.190 397 N C 1.787 177.354 175.510 0.095 0.000 1.024 397 N CA 1.599 54.659 53.050 0.016 0.000 0.853 397 N CB -0.629 37.878 38.487 0.033 0.000 1.008 397 N HN 0.434 nan 8.380 nan 0.000 0.424 398 Y N 1.395 121.697 120.300 0.005 0.000 2.128 398 Y HA -0.150 4.400 4.550 0.000 0.000 0.284 398 Y C 2.257 178.192 175.900 0.058 0.000 1.154 398 Y CA 1.502 59.628 58.100 0.043 0.000 1.149 398 Y CB -0.722 37.768 38.460 0.050 0.000 0.976 398 Y HN 0.092 nan 8.280 nan 0.000 0.505 399 A N 0.153 122.999 122.820 0.044 0.000 1.877 399 A HA -0.196 4.124 4.320 0.000 0.000 0.216 399 A C 2.259 179.867 177.584 0.039 0.000 1.186 399 A CA 1.890 53.921 52.037 -0.011 0.000 0.620 399 A CB -0.589 18.463 19.000 0.087 0.000 0.822 399 A HN 0.491 nan 8.150 nan 0.000 0.443 400 K N -1.026 119.402 120.400 0.046 0.000 2.103 400 K HA -0.155 4.165 4.320 0.000 0.000 0.207 400 K C 2.125 178.737 176.600 0.019 0.000 1.048 400 K CA 1.627 57.970 56.287 0.094 0.000 0.930 400 K CB -0.257 32.276 32.500 0.055 0.000 0.716 400 K HN 0.622 nan 8.250 nan 0.000 0.444 401 M N 0.665 120.257 119.600 -0.014 0.000 2.236 401 M HA -0.110 4.370 4.480 0.000 0.000 0.266 401 M C 1.646 177.930 176.300 -0.028 0.000 1.070 401 M CA 1.313 56.599 55.300 -0.023 0.000 1.137 401 M CB 0.108 32.738 32.600 0.050 0.000 1.378 401 M HN 0.010 nan 8.290 nan 0.000 0.426 402 I N 1.138 121.655 120.570 -0.088 0.000 2.252 402 I HA -0.230 3.940 4.170 0.000 0.000 0.245 402 I C 2.349 178.462 176.117 -0.007 0.000 1.102 402 I CA 1.195 62.466 61.300 -0.049 0.000 1.385 402 I CB -1.490 36.422 38.000 -0.146 0.000 1.064 402 I HN 0.363 nan 8.210 nan 0.000 0.414 403 L N 0.053 121.264 121.223 -0.020 0.000 2.191 403 L HA -0.190 4.150 4.340 0.000 0.000 0.212 403 L C 2.711 179.553 176.870 -0.046 0.000 1.103 403 L CA 1.118 55.952 54.840 -0.010 0.000 0.769 403 L CB -0.548 41.526 42.059 0.025 0.000 0.908 403 L HN 0.267 nan 8.230 nan 0.000 0.438 404 S N -0.386 115.250 115.700 -0.105 0.000 2.343 404 S HA -0.184 4.286 4.470 0.000 0.000 0.219 404 S C 1.557 175.982 174.600 -0.292 0.000 1.033 404 S CA 0.958 59.011 58.200 -0.245 0.000 1.014 404 S CB -0.256 62.698 63.200 -0.409 0.000 0.915 404 S HN 0.483 nan 8.310 nan 0.000 0.435 405 H N 1.292 120.363 119.070 0.003 0.000 2.704 405 H HA 0.248 4.804 4.556 0.000 0.000 0.315 405 H C 1.712 177.043 175.328 0.004 0.000 1.117 405 H CA -0.048 56.002 56.048 0.004 0.000 1.129 405 H CB -0.263 29.504 29.762 0.008 0.000 1.439 405 H HN 0.416 nan 8.280 nan 0.000 0.528 406 R N 1.336 121.865 120.500 0.048 0.000 2.152 406 R HA -0.105 4.235 4.340 0.000 0.000 0.232 406 R C 0.824 177.136 176.300 0.018 0.000 1.117 406 R CA 1.136 57.255 56.100 0.031 0.000 0.981 406 R CB 0.347 30.643 30.300 -0.007 0.000 0.870 406 R HN 0.474 nan 8.270 nan 0.000 0.451 407 E N -0.195 120.018 120.200 0.021 0.000 2.166 407 E HA -0.109 4.241 4.350 0.000 0.000 0.192 407 E C 1.729 178.341 176.600 0.021 0.000 0.967 407 E CA 0.297 56.699 56.400 0.005 0.000 0.840 407 E CB -0.004 29.696 29.700 -0.001 0.000 0.795 407 E HN 0.430 nan 8.360 nan 0.000 0.470 408 E N 1.364 121.596 120.200 0.053 0.000 2.012 408 E HA -0.148 4.202 4.350 0.000 0.000 0.197 408 E C 0.971 177.593 176.600 0.037 0.000 1.007 408 E CA 0.616 57.044 56.400 0.047 0.000 0.816 408 E CB -0.003 29.735 29.700 0.064 0.000 0.762 408 E HN 0.025 nan 8.360 nan 0.000 0.451 409 L N 0.428 121.686 121.223 0.059 0.000 2.367 409 L HA 0.012 4.352 4.340 0.000 0.000 0.215 409 L C 0.526 177.423 176.870 0.044 0.000 1.197 409 L CA 0.158 55.036 54.840 0.064 0.000 0.836 409 L CB -0.006 42.115 42.059 0.103 0.000 1.242 409 L HN 0.071 nan 8.230 nan 0.000 0.553 410 D N -0.047 120.387 120.400 0.057 0.000 2.749 410 D HA 0.336 4.976 4.640 0.000 0.000 0.338 410 D C -0.853 175.405 176.300 -0.070 0.000 1.236 410 D CA -0.365 53.621 54.000 -0.024 0.000 0.845 410 D CB 0.070 40.851 40.800 -0.032 0.000 1.080 410 D HN 0.117 nan 8.370 nan 0.000 0.497 411 I N 1.669 122.236 120.570 -0.005 0.000 2.416 411 I HA 0.273 4.443 4.170 0.000 0.000 0.288 411 I C 0.765 176.767 176.117 -0.192 0.000 1.051 411 I CA 0.116 61.443 61.300 0.045 0.000 1.375 411 I CB 0.656 38.731 38.000 0.125 0.000 1.407 411 I HN -0.028 nan 8.210 nan 0.000 0.516 412 R N 2.877 123.114 120.500 -0.439 0.000 2.803 412 R HA 0.473 4.813 4.340 0.000 0.000 0.276 412 R C 0.834 177.016 176.300 -0.197 0.000 0.978 412 R CA -0.442 55.262 56.100 -0.659 0.000 0.939 412 R CB 1.659 31.028 30.300 -1.551 0.000 1.179 412 R HN 0.703 nan 8.270 nan 0.000 0.472 413 T N -2.751 111.721 114.554 -0.137 0.000 3.051 413 T HA 0.126 4.476 4.350 0.000 0.000 0.255 413 T C 0.595 175.327 174.700 0.053 0.000 1.085 413 T CA 0.234 62.351 62.100 0.029 0.000 1.109 413 T CB 0.347 69.214 68.868 -0.002 0.000 0.921 413 T HN 0.177 nan 8.240 nan 0.000 0.488 414 V N 1.740 121.595 119.914 -0.098 0.000 2.443 414 V HA 0.539 4.659 4.120 0.000 0.000 0.293 414 V C -1.434 174.597 176.094 -0.105 0.000 1.021 414 V CA -1.399 60.888 62.300 -0.020 0.000 0.848 414 V CB 1.021 32.821 31.823 -0.039 0.000 0.998 414 V HN 0.451 nan 8.190 nan 0.000 0.424 415 W N 2.919 124.219 121.300 -0.000 0.000 2.719 415 W HA 0.665 5.325 4.660 0.000 0.000 0.352 415 W C 0.361 176.907 176.519 0.045 0.000 1.085 415 W CA -0.974 56.397 57.345 0.043 0.000 1.187 415 W CB 1.184 30.695 29.460 0.085 0.000 1.417 415 W HN 0.306 nan 8.180 nan 0.000 0.557 416 R N 1.436 122.123 120.500 0.312 0.000 2.296 416 R HA 0.143 4.483 4.340 0.000 0.000 0.323 416 R C 0.999 177.458 176.300 0.266 0.000 1.067 416 R CA 0.005 56.240 56.100 0.224 0.000 0.946 416 R CB 0.605 31.004 30.300 0.166 0.000 0.991 416 R HN 0.549 nan 8.270 nan 0.000 0.448 417 T N 2.248 116.921 114.554 0.199 0.000 2.680 417 T HA -0.243 4.107 4.350 0.000 0.000 0.268 417 T C 1.744 176.554 174.700 0.184 0.000 1.033 417 T CA 2.034 64.243 62.100 0.183 0.000 1.152 417 T CB -0.080 68.859 68.868 0.119 0.000 0.859 417 T HN 0.707 nan 8.240 nan 0.000 0.452 418 E N 1.531 121.817 120.200 0.143 0.000 2.204 418 E HA -0.210 4.140 4.350 0.000 0.000 0.195 418 E C 1.715 178.387 176.600 0.120 0.000 0.990 418 E CA 1.312 57.778 56.400 0.110 0.000 0.821 418 E CB -0.246 29.506 29.700 0.086 0.000 0.750 418 E HN 0.612 nan 8.360 nan 0.000 0.477 419 E N -0.124 120.187 120.200 0.186 0.000 2.060 419 E HA -0.125 4.225 4.350 0.000 0.000 0.189 419 E C 1.953 178.683 176.600 0.217 0.000 0.974 419 E CA 0.828 57.361 56.400 0.222 0.000 0.808 419 E CB -0.371 29.512 29.700 0.305 0.000 0.768 419 E HN 0.292 nan 8.360 nan 0.000 0.453 420 Y N 2.519 122.884 120.300 0.108 0.000 2.193 420 Y HA -0.283 4.267 4.550 0.000 0.000 0.285 420 Y C 1.952 177.704 175.900 -0.247 0.000 1.166 420 Y CA 1.553 59.447 58.100 -0.343 0.000 1.181 420 Y CB 0.099 38.221 38.460 -0.564 0.000 0.976 420 Y HN -0.167 nan 8.280 nan 0.000 0.520 421 K N 0.441 120.758 120.400 -0.138 0.000 2.009 421 K HA -0.237 4.083 4.320 0.000 0.000 0.210 421 K C 2.141 178.625 176.600 -0.193 0.000 1.049 421 K CA 1.879 58.055 56.287 -0.184 0.000 0.929 421 K CB -0.528 31.959 32.500 -0.023 0.000 0.714 421 K HN 0.563 nan 8.250 nan 0.000 0.440 422 E N 1.233 121.379 120.200 -0.091 0.000 2.016 422 E HA -0.141 4.209 4.350 0.000 0.000 0.190 422 E C 1.621 178.177 176.600 -0.073 0.000 0.985 422 E CA 0.773 57.137 56.400 -0.060 0.000 0.802 422 E CB 0.079 29.776 29.700 -0.005 0.000 0.762 422 E HN 0.200 nan 8.360 nan 0.000 0.448 423 R N 0.096 120.576 120.500 -0.034 0.000 2.369 423 R HA -0.005 4.335 4.340 0.000 0.000 0.200 423 R C 1.674 177.958 176.300 -0.026 0.000 1.046 423 R CA 0.688 56.800 56.100 0.019 0.000 1.057 423 R CB -0.054 30.349 30.300 0.173 0.000 0.888 423 R HN 0.122 nan 8.270 nan 0.000 0.474 424 T N 0.398 114.850 114.554 -0.170 0.000 3.033 424 T HA 0.064 4.414 4.350 0.000 0.000 0.248 424 T C 1.388 176.069 174.700 -0.031 0.000 1.040 424 T CA 0.285 62.279 62.100 -0.176 0.000 1.133 424 T CB 0.239 68.718 68.868 -0.648 0.000 0.895 424 T HN 0.206 nan 8.240 nan 0.000 0.465 425 R N 1.073 121.515 120.500 -0.096 0.000 2.369 425 R HA 0.077 4.417 4.340 0.000 0.000 0.200 425 R C 1.707 177.963 176.300 -0.074 0.000 1.046 425 R CA 0.171 56.234 56.100 -0.062 0.000 1.057 425 R CB -0.315 29.944 30.300 -0.068 0.000 0.888 425 R HN 0.225 nan 8.270 nan 0.000 0.474 426 V N 0.067 119.892 119.914 -0.147 0.000 2.970 426 V HA -0.127 3.993 4.120 0.000 0.000 0.260 426 V C 0.759 176.603 176.094 -0.417 0.000 1.100 426 V CA 1.338 63.454 62.300 -0.306 0.000 1.122 426 V CB -0.270 31.288 31.823 -0.442 0.000 0.721 426 V HN 0.224 nan 8.190 nan 0.000 0.483 427 F N 0.598 120.538 119.950 -0.016 0.000 2.819 427 F HA 0.387 4.914 4.527 0.000 0.000 0.294 427 F C 0.770 176.563 175.800 -0.011 0.000 1.166 427 F CA -0.553 57.451 58.000 0.006 0.000 1.374 427 F CB -0.815 38.189 39.000 0.007 0.000 0.956 427 F HN 0.114 nan 8.300 nan 0.000 0.509 428 N N 0.000 118.741 118.700 0.069 0.000 1.763 428 N HA 0.000 4.740 4.740 0.000 0.000 0.220 428 N CA 0.000 53.072 53.050 0.037 0.000 0.885 428 N CB 0.000 38.517 38.487 0.050 0.000 1.341 428 N HN 0.000 nan 8.380 nan 0.000 0.667