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 3gnx_1_A DATA FIRST_RESID 3 DATA SEQUENCE YQPTPEDRFT FGLWTVGWQG RDPFGDATRR ALDPVESVQR LAELGAHGVT DATA SEQUENCE FHDDDLIPFG SSDSEREEHV KRFRQALDDT GMKVPMATTN LFTHPVFKDG DATA SEQUENCE GFTANDRDVR RYALRKTIRN IDLAVELGAE TYVAWGGREG AESGGAKDVR DATA SEQUENCE DALDRMKEAF DLLGEYVTSQ GYDIRFAIEP KPNEPRGDIL LPTVGHALAF DATA SEQUENCE IERLERPELY GVNPEVGHEQ MAGLNFPHGI AQALWAGKLF HIDLNGQNGI DATA SEQUENCE KYDQDLRFGA GDLRAAFWLV DLLESAGYSG PRHFDFKPPR TEDFDGVWAS DATA SEQUENCE AAGCMRNYLI LKERAAAFRA DPEVQEALRA SRLDELARPT AADGLQALLD DATA SEQUENCE DRSAFEEFDV DAAAARGMAF ERLDQLAMDH LLGAR 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.961 175.900 0.102 0.000 1.272 3 Y CA 0.000 58.158 58.100 0.096 0.000 1.940 3 Y CB 0.000 38.509 38.460 0.082 0.000 1.050 4 Q N 3.581 123.493 119.800 0.186 0.000 2.307 4 Q HA 0.299 4.638 4.340 -0.003 0.000 0.259 4 Q C -2.310 173.808 176.000 0.197 0.000 0.998 4 Q CA -1.487 54.410 55.803 0.157 0.000 0.923 4 Q CB 1.469 30.265 28.738 0.098 0.000 1.196 4 Q HN 0.117 nan 8.270 nan 0.000 0.416 5 P HA 0.080 nan 4.420 nan 0.000 0.271 5 P C -0.554 176.883 177.300 0.229 0.000 1.216 5 P CA -0.021 63.276 63.100 0.328 0.000 0.776 5 P CB 0.825 32.773 31.700 0.413 0.000 0.881 6 T N -1.627 113.044 114.554 0.194 0.000 2.901 6 T HA 0.457 4.805 4.350 -0.003 0.000 0.293 6 T C -2.288 172.481 174.700 0.115 0.000 1.084 6 T CA -2.241 59.936 62.100 0.129 0.000 1.008 6 T CB 1.337 70.252 68.868 0.079 0.000 1.170 6 T HN -0.038 nan 8.240 nan 0.000 0.509 7 P HA -0.080 nan 4.420 nan 0.000 0.218 7 P C 1.069 178.414 177.300 0.074 0.000 1.146 7 P CA 1.069 64.259 63.100 0.151 0.000 0.820 7 P CB 0.067 31.850 31.700 0.139 0.000 0.778 8 E N -0.887 119.311 120.200 -0.004 0.000 2.338 8 E HA -0.139 4.210 4.350 -0.003 0.000 0.197 8 E C 1.297 177.765 176.600 -0.219 0.000 1.007 8 E CA 0.752 57.098 56.400 -0.089 0.000 0.849 8 E CB -0.510 29.158 29.700 -0.053 0.000 0.774 8 E HN 0.279 nan 8.360 nan 0.000 0.506 9 D N 0.215 120.446 120.400 -0.281 0.000 2.363 9 D HA -0.051 4.587 4.640 -0.003 0.000 0.220 9 D C 0.137 175.896 176.300 -0.903 0.000 0.994 9 D CA 0.312 53.939 54.000 -0.622 0.000 0.890 9 D CB 0.224 40.550 40.800 -0.790 0.000 0.906 9 D HN 0.062 nan 8.370 nan 0.000 0.530 10 R N -0.183 119.956 120.500 -0.603 0.000 3.641 10 R HA -0.195 4.144 4.340 -0.003 0.000 0.286 10 R C -0.730 175.357 176.300 -0.355 0.000 1.153 10 R CA 0.328 56.070 56.100 -0.597 0.000 0.775 10 R CB -2.897 27.019 30.300 -0.640 0.000 1.215 10 R HN 0.130 nan 8.270 nan 0.000 0.474 11 F N 1.365 121.291 119.950 -0.039 0.000 2.445 11 F HA 0.248 4.773 4.527 -0.003 0.000 0.359 11 F C 1.659 177.500 175.800 0.069 0.000 1.101 11 F CA 0.002 57.983 58.000 -0.031 0.000 1.177 11 F CB 0.941 40.048 39.000 0.179 0.000 1.110 11 F HN 0.038 nan 8.300 nan 0.000 0.522 12 T N 0.158 114.768 114.554 0.093 0.000 2.930 12 T HA 0.833 5.181 4.350 -0.003 0.000 0.290 12 T C -1.001 173.660 174.700 -0.065 0.000 1.052 12 T CA -0.814 61.405 62.100 0.199 0.000 1.017 12 T CB 1.784 70.833 68.868 0.301 0.000 1.137 12 T HN 0.186 nan 8.240 nan 0.000 0.511 13 F N -0.542 119.588 119.950 0.300 0.000 2.591 13 F HA 0.625 5.150 4.527 -0.003 0.000 0.309 13 F C 0.755 176.583 175.800 0.046 0.000 1.098 13 F CA -0.888 57.185 58.000 0.122 0.000 0.937 13 F CB 2.223 41.341 39.000 0.197 0.000 1.250 13 F HN 1.036 nan 8.300 nan 0.000 0.447 14 G N 2.449 111.135 108.800 -0.189 0.000 2.432 14 G HA2 0.354 4.313 3.960 -0.003 0.000 0.257 14 G HA3 0.354 4.313 3.960 -0.003 0.000 0.257 14 G C 0.851 175.553 174.900 -0.331 0.000 1.238 14 G CA -0.518 44.120 45.100 -0.770 0.000 0.838 14 G HN 0.830 nan 8.290 nan 0.000 0.547 15 L N 0.689 121.975 121.223 0.106 0.000 2.129 15 L HA -0.130 4.208 4.340 -0.003 0.000 0.212 15 L C 2.449 179.481 176.870 0.270 0.000 1.087 15 L CA 1.609 56.611 54.840 0.270 0.000 0.757 15 L CB -0.255 42.032 42.059 0.379 0.000 0.896 15 L HN 0.947 nan 8.230 nan 0.000 0.434 16 W N -0.479 120.997 121.300 0.294 0.000 3.077 16 W HA 0.025 4.684 4.660 -0.002 0.000 0.245 16 W C 2.134 178.763 176.519 0.183 0.000 1.316 16 W CA 0.664 58.165 57.345 0.260 0.000 1.537 16 W CB -1.100 28.552 29.460 0.320 0.000 1.131 16 W HN 0.038 nan 8.180 nan 0.000 0.695 17 T N -0.642 113.730 114.554 -0.304 0.000 2.837 17 T HA -0.161 4.188 4.350 -0.003 0.000 0.242 17 T C 1.879 176.406 174.700 -0.288 0.000 1.044 17 T CA 1.956 63.821 62.100 -0.393 0.000 1.202 17 T CB -1.161 67.433 68.868 -0.457 0.000 0.905 17 T HN 0.283 nan 8.240 nan 0.000 0.413 18 V N 0.355 120.143 119.914 -0.210 0.000 2.720 18 V HA 0.241 4.359 4.120 -0.003 0.000 0.256 18 V C 2.545 178.592 176.094 -0.078 0.000 1.082 18 V CA 1.578 63.742 62.300 -0.228 0.000 1.101 18 V CB -1.679 29.978 31.823 -0.277 0.000 0.693 18 V HN 0.656 nan 8.190 nan 0.000 0.479 19 G N -1.260 107.579 108.800 0.065 0.000 2.880 19 G HA2 -0.089 3.869 3.960 -0.003 0.000 0.209 19 G HA3 -0.089 3.869 3.960 -0.003 0.000 0.209 19 G C 0.304 175.335 174.900 0.218 0.000 1.157 19 G CA -0.278 44.922 45.100 0.167 0.000 0.779 19 G HN 0.661 nan 8.290 nan 0.000 0.539 20 W N 1.812 123.121 121.300 0.015 0.000 2.322 20 W HA 0.250 4.908 4.660 -0.003 0.000 0.328 20 W C 1.093 177.608 176.519 -0.007 0.000 1.395 20 W CA -0.338 57.022 57.345 0.024 0.000 1.267 20 W CB 0.642 30.092 29.460 -0.018 0.000 1.259 20 W HN 0.127 nan 8.180 nan 0.000 0.560 21 Q N 4.096 123.613 119.800 -0.472 0.000 2.451 21 Q HA 0.123 4.462 4.340 -0.003 0.000 0.206 21 Q C 1.636 177.106 176.000 -0.882 0.000 0.947 21 Q CA 0.780 56.279 55.803 -0.507 0.000 0.937 21 Q CB 0.178 28.759 28.738 -0.261 0.000 1.025 21 Q HN 1.003 nan 8.270 nan 0.000 0.511 22 G N 1.822 109.481 108.800 -1.903 0.000 2.141 22 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.231 22 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.231 22 G C 0.030 174.425 174.900 -0.841 0.000 0.984 22 G CA -0.102 43.895 45.100 -1.839 0.000 0.660 22 G HN 0.266 nan 8.290 nan 0.000 0.525 23 R N 1.090 121.253 120.500 -0.561 0.000 2.351 23 R HA 0.446 4.784 4.340 -0.003 0.000 0.318 23 R C 0.328 176.731 176.300 0.173 0.000 1.055 23 R CA 0.540 56.572 56.100 -0.113 0.000 0.968 23 R CB 0.175 30.439 30.300 -0.059 0.000 0.974 23 R HN 0.500 nan 8.270 nan 0.000 0.439 24 D N 3.746 124.242 120.400 0.160 0.000 2.621 24 D HA 0.331 4.969 4.640 -0.003 0.000 0.255 24 D C -1.985 174.356 176.300 0.067 0.000 1.122 24 D CA -1.832 52.298 54.000 0.217 0.000 1.096 24 D CB 0.543 41.510 40.800 0.278 0.000 1.282 24 D HN 0.157 nan 8.370 nan 0.000 0.619 25 P HA 0.113 nan 4.420 nan 0.000 0.226 25 P C 0.136 177.134 177.300 -0.502 0.000 1.153 25 P CA 0.858 63.794 63.100 -0.274 0.000 0.777 25 P CB -0.028 31.438 31.700 -0.390 0.000 0.794 26 F N -1.521 118.421 119.950 -0.013 0.000 2.729 26 F HA 0.469 4.994 4.527 -0.003 0.000 0.315 26 F C 1.090 176.878 175.800 -0.020 0.000 1.102 26 F CA -0.285 57.702 58.000 -0.022 0.000 1.204 26 F CB 0.976 39.954 39.000 -0.037 0.000 1.052 26 F HN -0.188 nan 8.300 nan 0.000 0.551 27 G N -0.512 108.347 108.800 0.098 0.000 2.742 27 G HA2 0.354 4.313 3.960 -0.003 0.000 0.296 27 G HA3 0.354 4.313 3.960 -0.003 0.000 0.296 27 G C -1.737 173.161 174.900 -0.003 0.000 1.436 27 G CA -0.658 44.473 45.100 0.052 0.000 0.928 27 G HN -0.240 nan 8.290 nan 0.000 0.520 28 D N 0.439 120.823 120.400 -0.026 0.000 2.358 28 D HA 0.481 5.119 4.640 -0.003 0.000 0.244 28 D C 1.042 177.277 176.300 -0.107 0.000 1.163 28 D CA 0.330 54.296 54.000 -0.056 0.000 0.945 28 D CB 1.479 42.251 40.800 -0.047 0.000 1.152 28 D HN 0.638 nan 8.370 nan 0.000 0.451 29 A N 0.387 123.126 122.820 -0.136 0.000 2.565 29 A HA 0.177 4.496 4.320 -0.003 0.000 0.237 29 A C 1.196 178.661 177.584 -0.199 0.000 1.053 29 A CA 0.453 52.362 52.037 -0.214 0.000 0.755 29 A CB -0.084 18.809 19.000 -0.178 0.000 0.980 29 A HN 0.620 nan 8.150 nan 0.000 0.506 30 T N -0.143 114.249 114.554 -0.270 0.000 3.023 30 T HA 0.296 4.645 4.350 -0.003 0.000 0.253 30 T C 0.632 175.174 174.700 -0.263 0.000 1.038 30 T CA 0.044 62.006 62.100 -0.230 0.000 0.962 30 T CB 0.035 68.766 68.868 -0.229 0.000 1.018 30 T HN 0.655 nan 8.240 nan 0.000 0.521 31 R N 1.499 121.815 120.500 -0.306 0.000 2.744 31 R HA 0.564 4.903 4.340 -0.003 0.000 0.279 31 R C -0.460 175.759 176.300 -0.135 0.000 0.977 31 R CA -1.087 54.802 56.100 -0.351 0.000 0.906 31 R CB 2.197 32.132 30.300 -0.608 0.000 1.197 31 R HN 0.386 nan 8.270 nan 0.000 0.463 32 R N 1.061 121.575 120.500 0.023 0.000 2.784 32 R HA 0.367 4.706 4.340 -0.003 0.000 0.266 32 R C -0.212 176.225 176.300 0.230 0.000 1.044 32 R CA -0.222 55.966 56.100 0.147 0.000 1.151 32 R CB 0.315 30.736 30.300 0.201 0.000 1.037 32 R HN 0.549 nan 8.270 nan 0.000 0.478 33 A N 2.945 125.853 122.820 0.146 0.000 2.445 33 A HA 0.252 4.570 4.320 -0.003 0.000 0.242 33 A C -0.030 177.644 177.584 0.150 0.000 1.075 33 A CA -0.546 51.575 52.037 0.141 0.000 0.777 33 A CB 0.210 19.268 19.000 0.097 0.000 1.013 33 A HN 0.632 nan 8.150 nan 0.000 0.493 34 L N 1.903 123.211 121.223 0.142 0.000 2.307 34 L HA 0.224 4.562 4.340 -0.003 0.000 0.282 34 L C 0.106 177.033 176.870 0.095 0.000 1.051 34 L CA -0.742 54.143 54.840 0.075 0.000 0.804 34 L CB 1.318 43.435 42.059 0.096 0.000 1.197 34 L HN 0.750 nan 8.230 nan 0.000 0.431 35 D N 4.966 125.410 120.400 0.074 0.000 2.390 35 D HA 0.073 4.711 4.640 -0.003 0.000 0.249 35 D C -1.703 174.675 176.300 0.130 0.000 1.144 35 D CA -1.615 52.443 54.000 0.096 0.000 0.880 35 D CB 1.878 42.722 40.800 0.073 0.000 1.182 35 D HN 0.216 nan 8.370 nan 0.000 0.451 36 P HA -0.195 nan 4.420 nan 0.000 0.216 36 P C 1.553 179.017 177.300 0.273 0.000 1.150 36 P CA 1.330 64.558 63.100 0.213 0.000 0.843 36 P CB 0.029 31.816 31.700 0.144 0.000 0.787 37 V N -1.440 118.607 119.914 0.223 0.000 2.427 37 V HA -0.231 3.888 4.120 -0.003 0.000 0.248 37 V C 2.205 178.348 176.094 0.082 0.000 1.051 37 V CA 2.081 64.473 62.300 0.154 0.000 1.048 37 V CB -1.473 30.417 31.823 0.111 0.000 0.666 37 V HN 0.081 nan 8.190 nan 0.000 0.456 38 E N 0.858 121.099 120.200 0.070 0.000 2.051 38 E HA -0.198 4.151 4.350 -0.003 0.000 0.192 38 E C 2.298 178.918 176.600 0.032 0.000 0.991 38 E CA 1.767 58.180 56.400 0.022 0.000 0.799 38 E CB -0.183 29.522 29.700 0.008 0.000 0.748 38 E HN 0.726 nan 8.360 nan 0.000 0.449 39 S N 0.108 115.893 115.700 0.142 0.000 2.359 39 S HA -0.165 4.304 4.470 -0.003 0.000 0.224 39 S C 2.076 176.750 174.600 0.124 0.000 1.035 39 S CA 1.252 59.589 58.200 0.228 0.000 1.018 39 S CB -0.307 63.070 63.200 0.295 0.000 0.876 39 S HN 0.155 nan 8.310 nan 0.000 0.448 40 V N 2.027 122.018 119.914 0.128 0.000 2.287 40 V HA -0.274 3.844 4.120 -0.003 0.000 0.248 40 V C 2.531 178.611 176.094 -0.022 0.000 1.053 40 V CA 1.863 64.204 62.300 0.067 0.000 1.027 40 V CB -0.786 31.048 31.823 0.017 0.000 0.646 40 V HN 0.521 nan 8.190 nan 0.000 0.447 41 Q N -0.780 118.986 119.800 -0.057 0.000 2.046 41 Q HA -0.156 4.183 4.340 -0.003 0.000 0.200 41 Q C 2.558 178.449 176.000 -0.182 0.000 0.975 41 Q CA 1.139 56.880 55.803 -0.103 0.000 0.836 41 Q CB -0.239 28.441 28.738 -0.096 0.000 0.896 41 Q HN 0.491 nan 8.270 nan 0.000 0.428 42 R N 0.297 120.617 120.500 -0.300 0.000 2.081 42 R HA -0.094 4.244 4.340 -0.003 0.000 0.235 42 R C 2.176 178.212 176.300 -0.439 0.000 1.131 42 R CA 0.852 56.608 56.100 -0.574 0.000 0.960 42 R CB -0.540 29.003 30.300 -1.262 0.000 0.856 42 R HN 0.216 nan 8.270 nan 0.000 0.436 43 L N 0.601 121.676 121.223 -0.246 0.000 2.027 43 L HA -0.028 4.310 4.340 -0.003 0.000 0.206 43 L C 2.521 179.376 176.870 -0.025 0.000 1.074 43 L CA 1.772 56.556 54.840 -0.094 0.000 0.745 43 L CB -1.490 40.591 42.059 0.037 0.000 0.898 43 L HN 0.116 nan 8.230 nan 0.000 0.433 44 A N -0.633 122.171 122.820 -0.027 0.000 1.927 44 A HA -0.279 4.040 4.320 -0.003 0.000 0.220 44 A C 2.236 179.804 177.584 -0.026 0.000 1.185 44 A CA 2.026 54.056 52.037 -0.012 0.000 0.639 44 A CB -0.613 18.367 19.000 -0.035 0.000 0.820 44 A HN 0.521 nan 8.150 nan 0.000 0.451 45 E N -0.492 119.659 120.200 -0.082 0.000 2.153 45 E HA -0.110 4.238 4.350 -0.003 0.000 0.194 45 E C 1.657 178.226 176.600 -0.052 0.000 0.988 45 E CA 0.999 57.349 56.400 -0.084 0.000 0.811 45 E CB -0.223 29.390 29.700 -0.146 0.000 0.746 45 E HN 0.656 nan 8.360 nan 0.000 0.466 46 L N -0.887 120.306 121.223 -0.050 0.000 2.554 46 L HA 0.108 4.446 4.340 -0.003 0.000 0.226 46 L C 1.336 178.257 176.870 0.084 0.000 1.137 46 L CA 0.481 55.322 54.840 0.002 0.000 0.863 46 L CB 0.129 42.178 42.059 -0.016 0.000 0.985 46 L HN 0.333 nan 8.230 nan 0.000 0.451 47 G N -0.238 108.624 108.800 0.103 0.000 2.148 47 G HA2 -0.192 3.767 3.960 -0.003 0.000 0.203 47 G HA3 -0.192 3.767 3.960 -0.003 0.000 0.203 47 G C 0.347 175.400 174.900 0.256 0.000 0.993 47 G CA -0.162 45.035 45.100 0.161 0.000 0.661 47 G HN 0.435 nan 8.290 nan 0.000 0.518 48 A N -0.393 122.595 122.820 0.279 0.000 2.445 48 A HA 0.589 4.908 4.320 -0.003 0.000 0.242 48 A C 0.984 178.749 177.584 0.301 0.000 1.075 48 A CA 1.253 53.533 52.037 0.405 0.000 0.777 48 A CB 0.293 19.580 19.000 0.478 0.000 1.013 48 A HN 1.112 nan 8.150 nan 0.000 0.493 49 H N 1.044 120.244 119.070 0.218 0.000 2.372 49 H HA 0.334 4.889 4.556 -0.003 0.000 0.301 49 H C 0.884 176.285 175.328 0.122 0.000 1.065 49 H CA 1.862 57.977 56.048 0.112 0.000 1.364 49 H CB 0.197 29.982 29.762 0.038 0.000 1.406 49 H HN 0.912 nan 8.280 nan 0.000 0.521 50 G N -1.082 107.800 108.800 0.136 0.000 2.548 50 G HA2 0.451 4.410 3.960 -0.003 0.000 0.301 50 G HA3 0.451 4.410 3.960 -0.003 0.000 0.301 50 G C -1.513 173.545 174.900 0.263 0.000 1.349 50 G CA -0.329 44.824 45.100 0.088 0.000 0.792 50 G HN 0.594 nan 8.290 nan 0.000 0.481 51 V N -2.287 117.786 119.914 0.265 0.000 3.001 51 V HA 0.992 5.110 4.120 -0.003 0.000 0.314 51 V C 0.048 176.374 176.094 0.388 0.000 1.099 51 V CA 0.035 62.554 62.300 0.364 0.000 0.989 51 V CB 1.348 33.410 31.823 0.400 0.000 1.040 51 V HN 1.653 nan 8.190 nan 0.000 0.434 52 T N -0.150 114.646 114.554 0.403 0.000 2.887 52 T HA 0.942 5.291 4.350 -0.003 0.000 0.292 52 T C -0.906 174.125 174.700 0.551 0.000 1.087 52 T CA -0.536 61.780 62.100 0.360 0.000 1.009 52 T CB 2.057 71.029 68.868 0.173 0.000 1.203 52 T HN 2.040 nan 8.240 nan 0.000 0.518 53 F N -1.622 118.542 119.950 0.357 0.000 2.665 53 F HA 0.692 5.218 4.527 -0.002 0.000 0.308 53 F C -1.134 174.740 175.800 0.125 0.000 1.112 53 F CA -1.367 56.853 58.000 0.366 0.000 0.972 53 F CB 0.441 39.528 39.000 0.145 0.000 1.295 53 F HN 0.746 nan 8.300 nan 0.000 0.440 54 H N 1.960 121.171 119.070 0.235 0.000 2.562 54 H HA 0.197 4.751 4.556 -0.003 0.000 0.352 54 H C 0.635 176.153 175.328 0.318 0.000 1.125 54 H CA 0.621 56.701 56.048 0.054 0.000 1.379 54 H CB 0.930 30.671 29.762 -0.036 0.000 1.464 54 H HN 0.712 nan 8.280 nan 0.000 0.563 55 D N 1.359 121.976 120.400 0.362 0.000 2.192 55 D HA -0.264 4.374 4.640 -0.003 0.000 0.189 55 D C 0.768 177.204 176.300 0.227 0.000 1.007 55 D CA 1.767 55.969 54.000 0.337 0.000 0.859 55 D CB -0.272 40.660 40.800 0.220 0.000 0.936 55 D HN 0.552 nan 8.370 nan 0.000 0.447 56 D N 0.220 120.735 120.400 0.192 0.000 2.312 56 D HA -0.066 4.572 4.640 -0.003 0.000 0.211 56 D C 1.390 177.763 176.300 0.122 0.000 0.964 56 D CA 0.640 54.721 54.000 0.135 0.000 0.877 56 D CB -0.199 40.672 40.800 0.117 0.000 0.924 56 D HN 0.314 nan 8.370 nan 0.000 0.515 57 D N 0.105 120.628 120.400 0.205 0.000 2.117 57 D HA -0.098 4.540 4.640 -0.003 0.000 0.198 57 D C 2.036 178.374 176.300 0.064 0.000 0.982 57 D CA 0.416 54.543 54.000 0.211 0.000 0.828 57 D CB 0.032 41.073 40.800 0.402 0.000 0.967 57 D HN 0.184 nan 8.370 nan 0.000 0.464 58 L N -0.056 121.156 121.223 -0.019 0.000 2.202 58 L HA 0.215 4.554 4.340 -0.003 0.000 0.205 58 L C 0.330 177.057 176.870 -0.239 0.000 1.083 58 L CA 0.975 55.662 54.840 -0.254 0.000 0.790 58 L CB 0.221 41.926 42.059 -0.590 0.000 0.942 58 L HN -0.178 nan 8.230 nan 0.000 0.452 59 I N 0.964 121.431 120.570 -0.170 0.000 2.411 59 I HA 0.334 4.503 4.170 -0.003 0.000 0.284 59 I C -2.298 173.728 176.117 -0.152 0.000 1.012 59 I CA -1.877 59.281 61.300 -0.237 0.000 1.119 59 I CB 1.369 39.312 38.000 -0.094 0.000 1.261 59 I HN -0.037 nan 8.210 nan 0.000 0.448 60 P HA -0.026 nan 4.420 nan 0.000 0.265 60 P C -0.281 177.052 177.300 0.056 0.000 1.193 60 P CA -0.129 62.949 63.100 -0.036 0.000 0.765 60 P CB 0.295 31.966 31.700 -0.048 0.000 0.823 61 F N 2.851 122.808 119.950 0.012 0.000 2.635 61 F HA 0.182 4.708 4.527 -0.003 0.000 0.379 61 F C 1.653 177.481 175.800 0.046 0.000 1.094 61 F CA 2.243 60.272 58.000 0.047 0.000 1.300 61 F CB -0.182 38.874 39.000 0.094 0.000 1.035 61 F HN 0.689 nan 8.300 nan 0.000 0.581 62 G N 2.650 111.150 108.800 -0.500 0.000 2.225 62 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.254 62 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.254 62 G C 0.401 175.242 174.900 -0.098 0.000 0.988 62 G CA 0.085 45.044 45.100 -0.235 0.000 0.625 62 G HN 0.871 nan 8.290 nan 0.000 0.527 63 S N 1.561 117.223 115.700 -0.063 0.000 2.642 63 S HA 0.393 4.861 4.470 -0.003 0.000 0.308 63 S C 1.162 175.756 174.600 -0.010 0.000 1.255 63 S CA 0.541 58.739 58.200 -0.002 0.000 1.057 63 S CB 0.780 63.995 63.200 0.025 0.000 0.785 63 S HN 1.670 nan 8.310 nan 0.000 0.500 64 S N 2.615 118.324 115.700 0.015 0.000 2.580 64 S HA 0.062 4.530 4.470 -0.003 0.000 0.266 64 S C 0.610 175.223 174.600 0.021 0.000 1.354 64 S CA -0.637 57.570 58.200 0.012 0.000 1.008 64 S CB 0.364 63.575 63.200 0.020 0.000 0.898 64 S HN 0.639 nan 8.310 nan 0.000 0.555 65 D N 1.268 121.677 120.400 0.015 0.000 2.182 65 D HA -0.125 4.513 4.640 -0.003 0.000 0.201 65 D C 2.129 178.446 176.300 0.029 0.000 0.986 65 D CA 1.666 55.679 54.000 0.022 0.000 0.847 65 D CB -0.743 40.068 40.800 0.018 0.000 0.942 65 D HN 0.634 nan 8.370 nan 0.000 0.467 66 S N 0.610 116.325 115.700 0.025 0.000 2.348 66 S HA -0.213 4.255 4.470 -0.003 0.000 0.221 66 S C 1.856 176.471 174.600 0.026 0.000 1.033 66 S CA 1.382 59.594 58.200 0.021 0.000 1.010 66 S CB -0.136 63.074 63.200 0.015 0.000 0.891 66 S HN 0.225 nan 8.310 nan 0.000 0.442 67 E N 0.591 120.818 120.200 0.045 0.000 2.072 67 E HA -0.131 4.217 4.350 -0.003 0.000 0.191 67 E C 2.398 179.101 176.600 0.173 0.000 0.985 67 E CA 1.039 57.487 56.400 0.079 0.000 0.801 67 E CB -0.223 29.555 29.700 0.131 0.000 0.750 67 E HN 0.551 nan 8.360 nan 0.000 0.452 68 R N 1.318 121.905 120.500 0.145 0.000 2.096 68 R HA -0.243 4.095 4.340 -0.003 0.000 0.240 68 R C 2.286 178.654 176.300 0.113 0.000 1.139 68 R CA 1.970 58.151 56.100 0.137 0.000 0.952 68 R CB -0.127 30.212 30.300 0.064 0.000 0.854 68 R HN 0.151 nan 8.270 nan 0.000 0.436 69 E N -0.005 120.234 120.200 0.065 0.000 2.150 69 E HA -0.236 4.113 4.350 -0.003 0.000 0.193 69 E C 1.691 178.308 176.600 0.028 0.000 0.985 69 E CA 1.370 57.797 56.400 0.045 0.000 0.814 69 E CB 0.081 29.800 29.700 0.031 0.000 0.752 69 E HN 0.453 nan 8.360 nan 0.000 0.466 70 E N -0.510 119.684 120.200 -0.011 0.000 2.072 70 E HA -0.177 4.171 4.350 -0.003 0.000 0.191 70 E C 2.125 178.670 176.600 -0.091 0.000 0.985 70 E CA 1.032 57.384 56.400 -0.081 0.000 0.801 70 E CB 0.027 29.625 29.700 -0.170 0.000 0.750 70 E HN 0.370 nan 8.360 nan 0.000 0.452 71 H N -0.661 118.420 119.070 0.018 0.000 2.353 71 H HA -0.094 4.460 4.556 -0.002 0.000 0.300 71 H C 2.237 177.578 175.328 0.022 0.000 1.090 71 H CA 1.468 57.522 56.048 0.011 0.000 1.327 71 H CB -0.126 29.627 29.762 -0.016 0.000 1.383 71 H HN 0.112 nan 8.280 nan 0.000 0.508 72 V N 1.027 121.020 119.914 0.131 0.000 2.358 72 V HA -0.199 3.920 4.120 -0.003 0.000 0.246 72 V C 2.585 178.758 176.094 0.132 0.000 1.047 72 V CA 1.560 63.927 62.300 0.111 0.000 1.035 72 V CB -0.364 31.505 31.823 0.076 0.000 0.658 72 V HN 0.273 nan 8.190 nan 0.000 0.452 73 K N -0.006 120.443 120.400 0.082 0.000 2.032 73 K HA -0.199 4.120 4.320 -0.003 0.000 0.209 73 K C 2.417 179.054 176.600 0.062 0.000 1.048 73 K CA 1.604 57.925 56.287 0.056 0.000 0.927 73 K CB -0.112 32.403 32.500 0.025 0.000 0.712 73 K HN 0.352 nan 8.250 nan 0.000 0.441 74 R N -0.744 119.800 120.500 0.074 0.000 2.092 74 R HA -0.128 4.210 4.340 -0.003 0.000 0.231 74 R C 2.249 178.627 176.300 0.131 0.000 1.119 74 R CA 1.478 57.626 56.100 0.078 0.000 0.970 74 R CB -0.350 29.995 30.300 0.075 0.000 0.864 74 R HN 0.208 nan 8.270 nan 0.000 0.440 75 F N 1.686 121.635 119.950 -0.002 0.000 2.084 75 F HA -0.116 4.410 4.527 -0.001 0.000 0.296 75 F C 2.552 178.343 175.800 -0.015 0.000 1.111 75 F CA 1.399 59.391 58.000 -0.012 0.000 1.224 75 F CB -0.236 38.736 39.000 -0.048 0.000 0.991 75 F HN -0.209 nan 8.300 nan 0.000 0.471 76 R N 0.050 120.561 120.500 0.018 0.000 2.091 76 R HA -0.270 4.068 4.340 -0.003 0.000 0.238 76 R C 2.339 178.580 176.300 -0.099 0.000 1.136 76 R CA 1.961 58.013 56.100 -0.080 0.000 0.959 76 R CB -0.544 29.767 30.300 0.018 0.000 0.856 76 R HN 0.338 nan 8.270 nan 0.000 0.437 77 Q N 0.297 120.068 119.800 -0.048 0.000 2.112 77 Q HA -0.142 4.196 4.340 -0.003 0.000 0.206 77 Q C 1.791 177.742 176.000 -0.083 0.000 0.987 77 Q CA 2.398 58.171 55.803 -0.049 0.000 0.858 77 Q CB -0.361 28.365 28.738 -0.021 0.000 0.905 77 Q HN 0.472 nan 8.270 nan 0.000 0.420 78 A N -0.343 122.410 122.820 -0.111 0.000 1.969 78 A HA -0.060 4.259 4.320 -0.003 0.000 0.218 78 A C 2.060 179.532 177.584 -0.188 0.000 1.169 78 A CA 1.160 53.120 52.037 -0.129 0.000 0.635 78 A CB -0.573 18.366 19.000 -0.102 0.000 0.810 78 A HN 0.439 nan 8.150 nan 0.000 0.445 79 L N -0.500 120.551 121.223 -0.286 0.000 2.027 79 L HA -0.179 4.159 4.340 -0.003 0.000 0.206 79 L C 2.132 178.912 176.870 -0.149 0.000 1.074 79 L CA 1.431 56.116 54.840 -0.259 0.000 0.745 79 L CB -0.808 41.054 42.059 -0.329 0.000 0.898 79 L HN 0.244 nan 8.230 nan 0.000 0.433 80 D N 0.305 120.634 120.400 -0.120 0.000 2.116 80 D HA -0.202 4.436 4.640 -0.003 0.000 0.193 80 D C 1.799 178.059 176.300 -0.066 0.000 0.998 80 D CA 1.430 55.384 54.000 -0.077 0.000 0.836 80 D CB -0.338 40.427 40.800 -0.057 0.000 0.951 80 D HN 0.303 nan 8.370 nan 0.000 0.449 81 D N -0.585 119.774 120.400 -0.069 0.000 2.178 81 D HA -0.091 4.547 4.640 -0.003 0.000 0.201 81 D C 2.072 178.338 176.300 -0.057 0.000 0.980 81 D CA 1.613 55.579 54.000 -0.056 0.000 0.842 81 D CB -0.225 40.543 40.800 -0.053 0.000 0.948 81 D HN 0.386 nan 8.370 nan 0.000 0.472 82 T N -4.231 110.281 114.554 -0.070 0.000 3.014 82 T HA 0.343 4.691 4.350 -0.003 0.000 0.250 82 T C 1.724 176.388 174.700 -0.059 0.000 1.060 82 T CA 0.636 62.698 62.100 -0.063 0.000 1.040 82 T CB 0.700 69.525 68.868 -0.071 0.000 0.971 82 T HN 0.164 nan 8.240 nan 0.000 0.497 83 G N 2.022 110.781 108.800 -0.069 0.000 2.148 83 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.254 83 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.254 83 G C 0.136 174.982 174.900 -0.091 0.000 0.981 83 G CA 0.212 45.272 45.100 -0.068 0.000 0.670 83 G HN 0.480 nan 8.290 nan 0.000 0.528 84 M N 0.283 119.822 119.600 -0.102 0.000 2.238 84 M HA 0.263 4.741 4.480 -0.003 0.000 0.347 84 M C 0.835 177.053 176.300 -0.136 0.000 1.173 84 M CA 0.442 55.672 55.300 -0.117 0.000 1.147 84 M CB 0.665 33.215 32.600 -0.083 0.000 1.547 84 M HN 0.017 nan 8.290 nan 0.000 0.455 85 K N 1.896 122.182 120.400 -0.190 0.000 2.087 85 K HA 0.521 4.840 4.320 -0.003 0.000 0.255 85 K C -0.851 175.743 176.600 -0.010 0.000 0.988 85 K CA -0.569 55.632 56.287 -0.142 0.000 0.915 85 K CB 1.586 33.920 32.500 -0.277 0.000 1.043 85 K HN 0.415 nan 8.250 nan 0.000 0.457 86 V N 4.310 124.264 119.914 0.067 0.000 2.276 86 V HA 0.143 4.262 4.120 -0.003 0.000 0.268 86 V C -1.940 174.236 176.094 0.136 0.000 1.032 86 V CA -1.260 61.150 62.300 0.182 0.000 0.810 86 V CB 1.070 33.081 31.823 0.314 0.000 1.060 86 V HN 0.575 nan 8.190 nan 0.000 0.446 87 P HA 0.075 nan 4.420 nan 0.000 0.231 87 P C 0.269 177.598 177.300 0.048 0.000 1.168 87 P CA 0.777 63.939 63.100 0.103 0.000 0.779 87 P CB 0.418 32.214 31.700 0.159 0.000 0.844 88 M N -0.553 119.050 119.600 0.005 0.000 2.470 88 M HA 0.664 5.143 4.480 -0.003 0.000 0.285 88 M C -2.085 174.061 176.300 -0.257 0.000 1.213 88 M CA -0.934 54.272 55.300 -0.156 0.000 0.901 88 M CB 2.419 34.824 32.600 -0.325 0.000 1.718 88 M HN -0.156 nan 8.290 nan 0.000 0.469 89 A N 1.868 124.427 122.820 -0.435 0.000 2.569 89 A HA 0.941 5.259 4.320 -0.003 0.000 0.290 89 A C -1.097 175.850 177.584 -1.061 0.000 1.136 89 A CA -0.437 51.137 52.037 -0.771 0.000 0.710 89 A CB 1.998 20.424 19.000 -0.957 0.000 1.303 89 A HN 0.870 nan 8.150 nan 0.000 0.413 90 T N -0.878 113.067 114.554 -1.015 0.000 2.769 90 T HA 0.665 5.013 4.350 -0.003 0.000 0.306 90 T C -1.169 173.305 174.700 -0.377 0.000 1.400 90 T CA 0.012 61.567 62.100 -0.909 0.000 1.007 90 T CB 1.548 70.045 68.868 -0.620 0.000 1.392 90 T HN 0.923 nan 8.240 nan 0.000 0.500 91 T N 3.114 117.630 114.554 -0.065 0.000 2.859 91 T HA 0.452 4.800 4.350 -0.003 0.000 0.281 91 T C -0.179 174.582 174.700 0.102 0.000 1.005 91 T CA -0.742 61.414 62.100 0.093 0.000 1.025 91 T CB 0.994 69.931 68.868 0.115 0.000 0.977 91 T HN 0.534 nan 8.240 nan 0.000 0.458 92 N N 2.988 121.689 118.700 0.002 0.000 2.415 92 N HA 0.135 4.873 4.740 -0.003 0.000 0.250 92 N C -0.329 174.872 175.510 -0.514 0.000 1.127 92 N CA -0.243 52.567 53.050 -0.400 0.000 0.945 92 N CB 0.005 38.159 38.487 -0.555 0.000 1.196 92 N HN 0.565 nan 8.380 nan 0.000 0.499 93 L N 4.470 125.338 121.223 -0.591 0.000 3.094 93 L HA 0.258 4.597 4.340 -0.003 0.000 0.254 93 L C 0.182 176.666 176.870 -0.644 0.000 1.298 93 L CA -0.176 54.031 54.840 -1.056 0.000 1.050 93 L CB -0.399 41.071 42.059 -0.983 0.000 1.420 93 L HN 0.487 nan 8.230 nan 0.000 0.548 94 F N -5.373 114.434 119.950 -0.239 0.000 2.839 94 F HA 0.230 4.755 4.527 -0.003 0.000 0.355 94 F C 1.651 177.499 175.800 0.080 0.000 0.904 94 F CA -0.200 57.753 58.000 -0.077 0.000 1.098 94 F CB -0.206 38.691 39.000 -0.171 0.000 0.982 94 F HN -0.255 nan 8.300 nan 0.000 0.600 95 T N -0.157 114.327 114.554 -0.117 0.000 2.770 95 T HA -0.066 4.282 4.350 -0.003 0.000 0.258 95 T C 0.636 175.340 174.700 0.007 0.000 1.039 95 T CA 1.236 63.329 62.100 -0.012 0.000 1.143 95 T CB -0.508 68.270 68.868 -0.151 0.000 0.866 95 T HN 0.284 nan 8.240 nan 0.000 0.428 96 H N 2.346 121.373 119.070 -0.073 0.000 2.848 96 H HA 0.066 4.621 4.556 -0.003 0.000 0.341 96 H C -1.859 173.344 175.328 -0.209 0.000 1.060 96 H CA -1.730 54.151 56.048 -0.278 0.000 1.444 96 H CB 1.392 30.805 29.762 -0.582 0.000 1.446 96 H HN -0.041 nan 8.280 nan 0.000 0.583 97 P HA -0.193 nan 4.420 nan 0.000 0.218 97 P C 1.672 178.916 177.300 -0.094 0.000 1.146 97 P CA 0.658 63.636 63.100 -0.204 0.000 0.813 97 P CB 0.197 31.724 31.700 -0.288 0.000 0.778 98 V N -1.435 118.463 119.914 -0.027 0.000 2.568 98 V HA -0.205 3.914 4.120 -0.003 0.000 0.253 98 V C 1.342 177.253 176.094 -0.304 0.000 1.072 98 V CA 1.682 63.817 62.300 -0.275 0.000 1.084 98 V CB -1.059 30.440 31.823 -0.540 0.000 0.676 98 V HN -0.032 nan 8.190 nan 0.000 0.469 99 F N 1.003 120.986 119.950 0.056 0.000 2.731 99 F HA 0.183 4.709 4.527 -0.003 0.000 0.304 99 F C 2.003 177.798 175.800 -0.009 0.000 1.133 99 F CA 0.224 58.235 58.000 0.017 0.000 1.380 99 F CB -0.827 38.174 39.000 0.002 0.000 1.079 99 F HN 0.309 nan 8.300 nan 0.000 0.550 100 K N -0.177 120.279 120.400 0.094 0.000 2.211 100 K HA -0.233 4.086 4.320 -0.003 0.000 0.204 100 K C 0.800 177.422 176.600 0.037 0.000 1.047 100 K CA 2.127 58.442 56.287 0.047 0.000 0.935 100 K CB -0.252 32.248 32.500 0.001 0.000 0.728 100 K HN 0.187 nan 8.250 nan 0.000 0.452 101 D N 0.268 120.695 120.400 0.047 0.000 2.462 101 D HA 0.215 4.853 4.640 -0.003 0.000 0.221 101 D C -0.169 176.152 176.300 0.036 0.000 1.173 101 D CA 0.567 54.584 54.000 0.029 0.000 0.831 101 D CB 0.798 41.611 40.800 0.021 0.000 1.001 101 D HN 0.492 nan 8.370 nan 0.000 0.499 102 G N -1.935 106.902 108.800 0.061 0.000 2.440 102 G HA2 0.244 4.202 3.960 -0.003 0.000 0.684 102 G HA3 0.244 4.202 3.960 -0.003 0.000 0.684 102 G C 0.479 175.448 174.900 0.116 0.000 1.309 102 G CA -0.399 44.715 45.100 0.023 0.000 0.931 102 G HN 0.261 nan 8.290 nan 0.000 0.612 103 G N -1.018 107.747 108.800 -0.058 0.000 2.651 103 G HA2 0.431 4.389 3.960 -0.003 0.000 0.226 103 G HA3 0.431 4.389 3.960 -0.003 0.000 0.226 103 G C 1.354 176.309 174.900 0.091 0.000 1.542 103 G CA 1.072 46.118 45.100 -0.089 0.000 0.868 103 G HN 0.522 nan 8.290 nan 0.000 0.588 104 F N 2.079 121.974 119.950 -0.091 0.000 2.293 104 F HA 0.090 4.616 4.527 -0.003 0.000 0.300 104 F C 2.666 178.440 175.800 -0.044 0.000 1.086 104 F CA 1.288 59.232 58.000 -0.094 0.000 1.375 104 F CB -0.745 38.148 39.000 -0.179 0.000 1.045 104 F HN 0.278 nan 8.300 nan 0.000 0.516 105 T N -2.589 112.050 114.554 0.142 0.000 3.228 105 T HA 0.636 4.985 4.350 -0.003 0.000 0.278 105 T C 0.556 175.291 174.700 0.059 0.000 1.014 105 T CA -0.116 62.034 62.100 0.082 0.000 0.904 105 T CB -0.605 68.291 68.868 0.047 0.000 1.110 105 T HN 0.121 nan 8.240 nan 0.000 0.541 106 A N 1.911 124.780 122.820 0.080 0.000 2.565 106 A HA 0.243 4.561 4.320 -0.003 0.000 0.237 106 A C 1.403 179.021 177.584 0.057 0.000 1.053 106 A CA -0.266 51.815 52.037 0.074 0.000 0.755 106 A CB -0.001 19.066 19.000 0.112 0.000 0.980 106 A HN 0.421 nan 8.150 nan 0.000 0.506 107 N N 1.053 119.776 118.700 0.039 0.000 2.149 107 N HA -0.092 4.647 4.740 -0.003 0.000 0.188 107 N C -0.065 175.464 175.510 0.031 0.000 1.019 107 N CA 1.148 54.216 53.050 0.030 0.000 0.857 107 N CB -0.222 38.276 38.487 0.019 0.000 0.997 107 N HN 0.687 nan 8.380 nan 0.000 0.426 108 D N 0.762 121.182 120.400 0.033 0.000 2.382 108 D HA -0.014 4.624 4.640 -0.003 0.000 0.259 108 D C 1.226 177.554 176.300 0.046 0.000 1.224 108 D CA 0.070 54.088 54.000 0.031 0.000 0.894 108 D CB 1.066 41.879 40.800 0.021 0.000 1.127 108 D HN 0.141 nan 8.370 nan 0.000 0.487 109 R N 2.423 122.945 120.500 0.038 0.000 2.096 109 R HA -0.172 4.166 4.340 -0.003 0.000 0.235 109 R C 1.291 177.625 176.300 0.058 0.000 1.127 109 R CA 1.595 57.721 56.100 0.044 0.000 0.968 109 R CB 0.165 30.483 30.300 0.030 0.000 0.861 109 R HN 0.457 nan 8.270 nan 0.000 0.440 110 D N -0.356 120.072 120.400 0.047 0.000 2.178 110 D HA -0.128 4.511 4.640 -0.003 0.000 0.201 110 D C 1.837 178.197 176.300 0.101 0.000 0.980 110 D CA 0.995 55.028 54.000 0.055 0.000 0.842 110 D CB -0.489 40.324 40.800 0.022 0.000 0.948 110 D HN 0.157 nan 8.370 nan 0.000 0.472 111 V N 0.784 120.757 119.914 0.099 0.000 2.358 111 V HA -0.190 3.928 4.120 -0.003 0.000 0.246 111 V C 2.709 178.964 176.094 0.268 0.000 1.047 111 V CA 1.771 64.173 62.300 0.169 0.000 1.035 111 V CB -0.545 31.347 31.823 0.114 0.000 0.658 111 V HN 0.165 nan 8.190 nan 0.000 0.452 112 R N -0.009 120.605 120.500 0.190 0.000 2.081 112 R HA -0.138 4.200 4.340 -0.003 0.000 0.235 112 R C 2.514 178.914 176.300 0.167 0.000 1.131 112 R CA 1.499 57.713 56.100 0.190 0.000 0.960 112 R CB -0.384 29.989 30.300 0.121 0.000 0.856 112 R HN 0.486 nan 8.270 nan 0.000 0.436 113 R N -0.477 120.102 120.500 0.133 0.000 2.075 113 R HA -0.153 4.185 4.340 -0.003 0.000 0.232 113 R C 2.170 178.549 176.300 0.133 0.000 1.126 113 R CA 1.411 57.567 56.100 0.094 0.000 0.963 113 R CB -0.447 29.898 30.300 0.074 0.000 0.858 113 R HN 0.251 nan 8.270 nan 0.000 0.435 114 Y N 1.492 121.844 120.300 0.086 0.000 2.128 114 Y HA -0.242 4.306 4.550 -0.003 0.000 0.284 114 Y C 2.304 178.317 175.900 0.188 0.000 1.154 114 Y CA 1.376 59.541 58.100 0.108 0.000 1.149 114 Y CB -0.469 38.042 38.460 0.085 0.000 0.976 114 Y HN 0.051 nan 8.280 nan 0.000 0.505 115 A N 0.244 123.192 122.820 0.214 0.000 1.908 115 A HA -0.187 4.132 4.320 -0.003 0.000 0.218 115 A C 2.336 179.999 177.584 0.132 0.000 1.181 115 A CA 1.929 54.062 52.037 0.159 0.000 0.627 115 A CB -1.192 17.960 19.000 0.252 0.000 0.818 115 A HN 0.573 nan 8.150 nan 0.000 0.445 116 L N -1.089 120.210 121.223 0.126 0.000 2.017 116 L HA -0.185 4.154 4.340 -0.003 0.000 0.208 116 L C 2.901 179.719 176.870 -0.085 0.000 1.073 116 L CA 1.192 56.032 54.840 -0.001 0.000 0.745 116 L CB -0.406 41.584 42.059 -0.115 0.000 0.894 116 L HN 0.275 nan 8.230 nan 0.000 0.432 117 R N 0.123 120.555 120.500 -0.114 0.000 2.081 117 R HA -0.187 4.152 4.340 -0.003 0.000 0.235 117 R C 2.177 178.366 176.300 -0.185 0.000 1.131 117 R CA 1.262 57.270 56.100 -0.152 0.000 0.960 117 R CB -0.540 29.694 30.300 -0.110 0.000 0.856 117 R HN 0.361 nan 8.270 nan 0.000 0.436 118 K N 0.209 120.446 120.400 -0.271 0.000 2.026 118 K HA -0.116 4.202 4.320 -0.003 0.000 0.208 118 K C 1.855 178.407 176.600 -0.079 0.000 1.048 118 K CA 1.915 58.068 56.287 -0.223 0.000 0.929 118 K CB -0.005 32.307 32.500 -0.313 0.000 0.713 118 K HN 0.086 nan 8.250 nan 0.000 0.439 119 T N 1.586 116.118 114.554 -0.036 0.000 2.652 119 T HA -0.157 4.192 4.350 -0.003 0.000 0.267 119 T C 1.879 176.543 174.700 -0.059 0.000 1.039 119 T CA 1.727 63.854 62.100 0.044 0.000 1.153 119 T CB -0.256 68.704 68.868 0.153 0.000 0.863 119 T HN 0.182 nan 8.240 nan 0.000 0.428 120 I N 0.659 121.139 120.570 -0.151 0.000 2.194 120 I HA -0.223 3.946 4.170 -0.003 0.000 0.246 120 I C 2.840 178.853 176.117 -0.173 0.000 1.093 120 I CA 1.379 62.500 61.300 -0.299 0.000 1.355 120 I CB -0.342 37.322 38.000 -0.560 0.000 1.046 120 I HN 0.126 nan 8.210 nan 0.000 0.413 121 R N 0.771 121.208 120.500 -0.104 0.000 2.091 121 R HA -0.241 4.098 4.340 -0.003 0.000 0.238 121 R C 2.057 178.384 176.300 0.045 0.000 1.136 121 R CA 2.192 58.279 56.100 -0.021 0.000 0.959 121 R CB -0.250 30.035 30.300 -0.025 0.000 0.856 121 R HN 0.293 nan 8.270 nan 0.000 0.437 122 N N 0.021 118.761 118.700 0.067 0.000 2.409 122 N HA -0.007 4.731 4.740 -0.003 0.000 0.179 122 N C 1.557 177.157 175.510 0.149 0.000 1.032 122 N CA 0.605 53.759 53.050 0.174 0.000 0.898 122 N CB 0.066 38.718 38.487 0.274 0.000 0.971 122 N HN 0.218 nan 8.380 nan 0.000 0.441 123 I N 0.426 120.945 120.570 -0.085 0.000 2.208 123 I HA -0.275 3.893 4.170 -0.003 0.000 0.245 123 I C 1.443 177.535 176.117 -0.042 0.000 1.097 123 I CA 1.123 62.283 61.300 -0.232 0.000 1.363 123 I CB -0.252 37.613 38.000 -0.226 0.000 1.051 123 I HN 0.151 nan 8.210 nan 0.000 0.413 124 D N 0.603 121.053 120.400 0.084 0.000 2.104 124 D HA -0.192 4.446 4.640 -0.003 0.000 0.194 124 D C 1.997 178.316 176.300 0.031 0.000 0.994 124 D CA 1.212 55.265 54.000 0.088 0.000 0.830 124 D CB -0.356 40.562 40.800 0.197 0.000 0.959 124 D HN 0.185 nan 8.370 nan 0.000 0.452 125 L N 0.940 122.228 121.223 0.108 0.000 2.017 125 L HA -0.055 4.283 4.340 -0.003 0.000 0.208 125 L C 2.143 179.136 176.870 0.204 0.000 1.073 125 L CA 1.901 56.838 54.840 0.162 0.000 0.745 125 L CB -0.943 41.250 42.059 0.224 0.000 0.894 125 L HN -0.017 nan 8.230 nan 0.000 0.432 126 A N -0.864 122.098 122.820 0.236 0.000 1.892 126 A HA -0.208 4.110 4.320 -0.003 0.000 0.218 126 A C 2.290 179.917 177.584 0.071 0.000 1.188 126 A CA 2.423 54.593 52.037 0.222 0.000 0.631 126 A CB -1.303 17.846 19.000 0.248 0.000 0.822 126 A HN 0.333 nan 8.150 nan 0.000 0.447 127 V N -0.061 119.794 119.914 -0.098 0.000 2.287 127 V HA -0.303 3.816 4.120 -0.003 0.000 0.248 127 V C 2.552 178.580 176.094 -0.111 0.000 1.053 127 V CA 2.448 64.611 62.300 -0.229 0.000 1.027 127 V CB -0.785 30.625 31.823 -0.687 0.000 0.646 127 V HN 0.800 nan 8.190 nan 0.000 0.447 128 E N -0.040 120.121 120.200 -0.065 0.000 2.118 128 E HA -0.227 4.122 4.350 -0.003 0.000 0.195 128 E C 1.997 178.623 176.600 0.042 0.000 0.992 128 E CA 1.337 57.738 56.400 0.002 0.000 0.804 128 E CB -0.135 29.585 29.700 0.035 0.000 0.741 128 E HN 0.607 nan 8.360 nan 0.000 0.458 129 L N -0.968 120.310 121.223 0.092 0.000 2.554 129 L HA 0.153 4.491 4.340 -0.003 0.000 0.226 129 L C 1.465 178.389 176.870 0.090 0.000 1.137 129 L CA 0.501 55.416 54.840 0.125 0.000 0.863 129 L CB 0.208 42.417 42.059 0.250 0.000 0.985 129 L HN 0.443 nan 8.230 nan 0.000 0.451 130 G N -0.268 108.563 108.800 0.052 0.000 2.148 130 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.203 130 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.203 130 G C 0.316 175.235 174.900 0.032 0.000 0.993 130 G CA -0.185 44.931 45.100 0.028 0.000 0.661 130 G HN 0.440 nan 8.290 nan 0.000 0.518 131 A N -0.087 122.760 122.820 0.045 0.000 2.440 131 A HA 0.663 4.982 4.320 -0.003 0.000 0.251 131 A C 0.994 178.570 177.584 -0.012 0.000 1.089 131 A CA 0.990 53.046 52.037 0.032 0.000 0.779 131 A CB 0.303 19.328 19.000 0.042 0.000 1.022 131 A HN 0.480 nan 8.150 nan 0.000 0.492 132 E N 0.516 120.706 120.200 -0.017 0.000 2.364 132 E HA 0.065 4.413 4.350 -0.003 0.000 0.196 132 E C -0.345 176.214 176.600 -0.068 0.000 0.990 132 E CA 0.609 56.980 56.400 -0.049 0.000 0.886 132 E CB 0.531 30.205 29.700 -0.043 0.000 0.866 132 E HN 0.633 nan 8.360 nan 0.000 0.493 133 T N 0.072 114.599 114.554 -0.044 0.000 2.881 133 T HA 0.297 4.646 4.350 -0.003 0.000 0.290 133 T C -1.679 172.992 174.700 -0.047 0.000 1.000 133 T CA -0.546 61.532 62.100 -0.037 0.000 0.978 133 T CB 1.275 70.139 68.868 -0.007 0.000 0.997 133 T HN -0.010 nan 8.240 nan 0.000 0.443 134 Y N 3.070 123.292 120.300 -0.131 0.000 2.334 134 Y HA 0.576 5.124 4.550 -0.003 0.000 0.336 134 Y C -0.473 175.491 175.900 0.107 0.000 0.960 134 Y CA -0.667 57.394 58.100 -0.066 0.000 1.164 134 Y CB 0.837 39.233 38.460 -0.106 0.000 1.155 134 Y HN 0.402 nan 8.280 nan 0.000 0.478 135 V N 5.463 125.214 119.914 -0.272 0.000 2.509 135 V HA 0.660 4.778 4.120 -0.003 0.000 0.284 135 V C -0.184 175.965 176.094 0.091 0.000 1.047 135 V CA -0.402 61.867 62.300 -0.053 0.000 0.952 135 V CB 1.216 32.925 31.823 -0.190 0.000 0.988 135 V HN 0.857 nan 8.190 nan 0.000 0.469 136 A N 5.379 128.391 122.820 0.321 0.000 2.323 136 A HA 0.547 4.865 4.320 -0.003 0.000 0.305 136 A C -1.281 176.513 177.584 0.350 0.000 1.275 136 A CA -0.481 51.781 52.037 0.376 0.000 0.804 136 A CB 0.365 19.764 19.000 0.664 0.000 1.152 136 A HN 0.923 nan 8.150 nan 0.000 0.487 137 W N 3.618 124.970 121.300 0.086 0.000 2.278 137 W HA 0.547 5.206 4.660 -0.003 0.000 0.317 137 W C 0.469 176.980 176.519 -0.012 0.000 1.030 137 W CA -1.003 56.369 57.345 0.046 0.000 1.334 137 W CB 1.149 30.620 29.460 0.019 0.000 1.215 137 W HN 0.735 nan 8.180 nan 0.000 0.405 138 G N 4.029 112.564 108.800 -0.441 0.000 3.213 138 G HA2 0.255 4.214 3.960 -0.003 0.000 0.263 138 G HA3 0.255 4.214 3.960 -0.003 0.000 0.263 138 G C 1.002 175.326 174.900 -0.960 0.000 0.829 138 G CA 0.058 44.813 45.100 -0.576 0.000 1.983 138 G HN 0.869 nan 8.290 nan 0.000 0.616 139 G N 1.149 108.902 108.800 -1.744 0.000 2.462 139 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.220 139 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.220 139 G C 1.667 176.100 174.900 -0.778 0.000 1.121 139 G CA 0.126 44.039 45.100 -1.979 0.000 0.758 139 G HN 0.457 nan 8.290 nan 0.000 0.559 140 R N 0.448 120.642 120.500 -0.510 0.000 2.362 140 R HA 0.115 4.454 4.340 -0.003 0.000 0.227 140 R C -0.284 175.901 176.300 -0.191 0.000 0.905 140 R CA 0.002 55.957 56.100 -0.242 0.000 1.067 140 R CB 0.432 30.670 30.300 -0.105 0.000 1.078 140 R HN 0.329 nan 8.270 nan 0.000 0.516 141 E N 1.475 121.526 120.200 -0.249 0.000 2.070 141 E HA 0.414 4.762 4.350 -0.003 0.000 0.282 141 E C 0.653 177.174 176.600 -0.131 0.000 1.104 141 E CA -0.058 56.245 56.400 -0.162 0.000 0.876 141 E CB 1.111 30.711 29.700 -0.166 0.000 1.055 141 E HN 0.339 nan 8.360 nan 0.000 0.401 142 G N 1.103 109.852 108.800 -0.085 0.000 2.403 142 G HA2 0.489 4.447 3.960 -0.003 0.000 0.223 142 G HA3 0.489 4.447 3.960 -0.003 0.000 0.223 142 G C -1.585 173.287 174.900 -0.046 0.000 1.287 142 G CA -0.095 44.963 45.100 -0.069 0.000 0.982 142 G HN 0.717 nan 8.290 nan 0.000 0.471 143 A N -1.654 121.142 122.820 -0.040 0.000 2.597 143 A HA 0.772 5.090 4.320 -0.003 0.000 0.292 143 A C -0.258 177.313 177.584 -0.022 0.000 1.057 143 A CA 0.411 52.432 52.037 -0.026 0.000 0.674 143 A CB 1.294 20.283 19.000 -0.019 0.000 1.278 143 A HN 0.649 nan 8.150 nan 0.000 0.416 144 E N 0.109 120.300 120.200 -0.016 0.000 2.389 144 E HA 0.184 4.532 4.350 -0.003 0.000 0.199 144 E C 0.518 177.114 176.600 -0.008 0.000 0.978 144 E CA 1.141 57.535 56.400 -0.011 0.000 0.912 144 E CB 0.683 30.377 29.700 -0.010 0.000 0.907 144 E HN 0.761 nan 8.360 nan 0.000 0.494 145 S N -1.765 113.930 115.700 -0.007 0.000 2.548 145 S HA 0.598 5.066 4.470 -0.003 0.000 0.286 145 S C 1.137 175.734 174.600 -0.004 0.000 1.098 145 S CA -0.492 57.706 58.200 -0.004 0.000 0.930 145 S CB 1.653 64.851 63.200 -0.003 0.000 1.070 145 S HN 0.037 nan 8.310 nan 0.000 0.480 146 G N 1.001 109.800 108.800 -0.001 0.000 2.422 146 G HA2 0.078 4.037 3.960 -0.003 0.000 0.218 146 G HA3 0.078 4.037 3.960 -0.003 0.000 0.218 146 G C 1.159 176.059 174.900 0.001 0.000 1.146 146 G CA 0.583 45.683 45.100 -0.000 0.000 0.769 146 G HN 1.094 nan 8.290 nan 0.000 0.547 147 G N 0.470 109.271 108.800 0.001 0.000 2.650 147 G HA2 0.227 4.186 3.960 -0.003 0.000 0.214 147 G HA3 0.227 4.186 3.960 -0.003 0.000 0.214 147 G C 1.771 176.672 174.900 0.002 0.000 1.136 147 G CA 1.111 46.213 45.100 0.002 0.000 0.789 147 G HN 0.572 nan 8.290 nan 0.000 0.536 148 A N -0.762 122.058 122.820 0.000 0.000 2.066 148 A HA 0.304 4.622 4.320 -0.003 0.000 0.218 148 A C 1.171 178.756 177.584 0.002 0.000 1.157 148 A CA 1.047 53.084 52.037 -0.000 0.000 0.670 148 A CB 0.052 19.050 19.000 -0.003 0.000 0.804 148 A HN 0.186 nan 8.150 nan 0.000 0.453 149 K N 0.721 121.122 120.400 0.002 0.000 2.601 149 K HA 0.224 4.542 4.320 -0.003 0.000 0.249 149 K C -1.874 174.730 176.600 0.007 0.000 0.966 149 K CA -0.537 55.752 56.287 0.004 0.000 0.827 149 K CB 1.067 33.566 32.500 -0.002 0.000 1.178 149 K HN 0.126 nan 8.250 nan 0.000 0.437 150 D N 4.346 124.753 120.400 0.011 0.000 2.336 150 D HA 0.053 4.691 4.640 -0.003 0.000 0.249 150 D C 0.616 176.927 176.300 0.019 0.000 1.213 150 D CA 0.018 54.027 54.000 0.015 0.000 0.870 150 D CB 1.264 42.074 40.800 0.016 0.000 1.076 150 D HN 0.311 nan 8.370 nan 0.000 0.483 151 V N 5.655 125.580 119.914 0.019 0.000 2.548 151 V HA -0.175 3.944 4.120 -0.003 0.000 0.249 151 V C 2.533 178.649 176.094 0.037 0.000 1.055 151 V CA 1.265 63.579 62.300 0.023 0.000 1.065 151 V CB -0.347 31.487 31.823 0.019 0.000 0.681 151 V HN 0.545 nan 8.190 nan 0.000 0.462 152 R N 0.107 120.630 120.500 0.038 0.000 2.081 152 R HA -0.156 4.183 4.340 -0.003 0.000 0.235 152 R C 2.077 178.406 176.300 0.048 0.000 1.131 152 R CA 1.749 57.877 56.100 0.046 0.000 0.960 152 R CB -0.465 29.857 30.300 0.036 0.000 0.856 152 R HN 0.488 nan 8.270 nan 0.000 0.436 153 D N 0.695 121.118 120.400 0.037 0.000 2.117 153 D HA -0.121 4.517 4.640 -0.003 0.000 0.197 153 D C 1.858 178.186 176.300 0.047 0.000 0.987 153 D CA 1.539 55.561 54.000 0.037 0.000 0.829 153 D CB -0.263 40.554 40.800 0.028 0.000 0.961 153 D HN 0.243 nan 8.370 nan 0.000 0.460 154 A N 0.695 123.542 122.820 0.044 0.000 1.933 154 A HA -0.125 4.194 4.320 -0.003 0.000 0.218 154 A C 2.405 180.034 177.584 0.075 0.000 1.175 154 A CA 0.907 52.973 52.037 0.048 0.000 0.628 154 A CB -0.734 18.282 19.000 0.027 0.000 0.814 154 A HN 0.210 nan 8.150 nan 0.000 0.444 155 L N -0.687 120.591 121.223 0.092 0.000 2.093 155 L HA -0.162 4.177 4.340 -0.003 0.000 0.208 155 L C 2.059 179.051 176.870 0.204 0.000 1.085 155 L CA 1.160 56.103 54.840 0.172 0.000 0.755 155 L CB -0.638 41.531 42.059 0.184 0.000 0.904 155 L HN 0.293 nan 8.230 nan 0.000 0.435 156 D N 0.046 120.517 120.400 0.117 0.000 2.116 156 D HA -0.172 4.467 4.640 -0.003 0.000 0.193 156 D C 2.340 178.687 176.300 0.078 0.000 0.998 156 D CA 1.081 55.129 54.000 0.080 0.000 0.836 156 D CB -0.111 40.717 40.800 0.047 0.000 0.951 156 D HN 0.120 nan 8.370 nan 0.000 0.449 157 R N -0.159 120.387 120.500 0.076 0.000 2.115 157 R HA -0.016 4.323 4.340 -0.003 0.000 0.230 157 R C 2.192 178.537 176.300 0.074 0.000 1.111 157 R CA 0.408 56.541 56.100 0.057 0.000 0.976 157 R CB -0.662 29.671 30.300 0.056 0.000 0.870 157 R HN 0.287 nan 8.270 nan 0.000 0.445 158 M N 1.124 120.821 119.600 0.162 0.000 2.123 158 M HA -0.101 4.378 4.480 -0.003 0.000 0.263 158 M C 2.199 178.767 176.300 0.448 0.000 1.069 158 M CA 1.683 57.146 55.300 0.272 0.000 1.133 158 M CB -0.121 32.612 32.600 0.222 0.000 1.356 158 M HN -0.061 nan 8.290 nan 0.000 0.415 159 K N -0.134 120.522 120.400 0.427 0.000 2.026 159 K HA -0.265 4.053 4.320 -0.003 0.000 0.208 159 K C 2.021 178.651 176.600 0.050 0.000 1.048 159 K CA 2.030 58.426 56.287 0.182 0.000 0.929 159 K CB -0.403 32.089 32.500 -0.012 0.000 0.713 159 K HN 0.572 nan 8.250 nan 0.000 0.439 160 E N 0.008 120.217 120.200 0.015 0.000 2.058 160 E HA -0.236 4.113 4.350 -0.003 0.000 0.194 160 E C 1.823 178.339 176.600 -0.140 0.000 0.997 160 E CA 1.277 57.646 56.400 -0.050 0.000 0.801 160 E CB -0.205 29.470 29.700 -0.042 0.000 0.746 160 E HN 0.458 nan 8.360 nan 0.000 0.450 161 A N 0.333 122.996 122.820 -0.262 0.000 1.877 161 A HA -0.165 4.154 4.320 -0.003 0.000 0.216 161 A C 1.943 179.161 177.584 -0.611 0.000 1.186 161 A CA 1.457 53.116 52.037 -0.630 0.000 0.620 161 A CB -0.943 17.305 19.000 -1.254 0.000 0.822 161 A HN 0.360 nan 8.150 nan 0.000 0.443 162 F N 0.648 120.406 119.950 -0.320 0.000 2.186 162 F HA -0.129 4.396 4.527 -0.003 0.000 0.299 162 F C 2.110 177.813 175.800 -0.161 0.000 1.090 162 F CA 1.547 59.395 58.000 -0.253 0.000 1.307 162 F CB -0.418 38.453 39.000 -0.215 0.000 1.019 162 F HN 0.209 nan 8.300 nan 0.000 0.489 163 D N 0.222 120.633 120.400 0.019 0.000 2.123 163 D HA -0.162 4.476 4.640 -0.003 0.000 0.196 163 D C 2.494 178.817 176.300 0.037 0.000 0.992 163 D CA 1.144 55.164 54.000 0.033 0.000 0.833 163 D CB -0.558 40.232 40.800 -0.016 0.000 0.954 163 D HN 0.226 nan 8.370 nan 0.000 0.455 164 L N 0.245 121.444 121.223 -0.039 0.000 2.046 164 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 164 L C 2.568 179.448 176.870 0.017 0.000 1.077 164 L CA 0.614 55.434 54.840 -0.034 0.000 0.747 164 L CB -0.314 41.681 42.059 -0.105 0.000 0.896 164 L HN 0.059 nan 8.230 nan 0.000 0.432 165 L N -0.664 120.528 121.223 -0.052 0.000 2.017 165 L HA -0.158 4.181 4.340 -0.003 0.000 0.208 165 L C 2.678 179.699 176.870 0.251 0.000 1.073 165 L CA 1.488 56.343 54.840 0.026 0.000 0.745 165 L CB -1.228 40.651 42.059 -0.300 0.000 0.894 165 L HN 0.331 nan 8.230 nan 0.000 0.432 166 G N -0.617 108.325 108.800 0.237 0.000 2.418 166 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.217 166 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.217 166 G C 1.470 176.500 174.900 0.216 0.000 1.158 166 G CA 0.774 46.072 45.100 0.330 0.000 0.771 166 G HN 0.438 nan 8.290 nan 0.000 0.545 167 E N -0.777 119.518 120.200 0.159 0.000 2.077 167 E HA -0.209 4.139 4.350 -0.003 0.000 0.193 167 E C 2.030 178.684 176.600 0.091 0.000 0.989 167 E CA 0.875 57.335 56.400 0.100 0.000 0.800 167 E CB -0.282 29.463 29.700 0.075 0.000 0.746 167 E HN 0.512 nan 8.360 nan 0.000 0.452 168 Y N 0.840 121.162 120.300 0.037 0.000 2.070 168 Y HA -0.255 4.294 4.550 -0.003 0.000 0.280 168 Y C 2.200 178.088 175.900 -0.020 0.000 1.148 168 Y CA 1.722 59.829 58.100 0.011 0.000 1.125 168 Y CB -0.631 37.851 38.460 0.037 0.000 0.975 168 Y HN -0.113 nan 8.280 nan 0.000 0.492 169 V N 0.204 120.142 119.914 0.040 0.000 2.332 169 V HA -0.369 3.750 4.120 -0.003 0.000 0.248 169 V C 2.611 178.607 176.094 -0.163 0.000 1.055 169 V CA 2.754 65.039 62.300 -0.026 0.000 1.038 169 V CB -1.261 30.700 31.823 0.230 0.000 0.651 169 V HN 0.767 nan 8.190 nan 0.000 0.450 170 T N -1.893 112.617 114.554 -0.074 0.000 2.857 170 T HA -0.157 4.191 4.350 -0.003 0.000 0.266 170 T C 1.989 176.592 174.700 -0.160 0.000 1.048 170 T CA 1.660 63.711 62.100 -0.083 0.000 1.139 170 T CB -0.508 68.352 68.868 -0.014 0.000 0.874 170 T HN 0.594 nan 8.240 nan 0.000 0.455 171 S N 0.932 116.510 115.700 -0.203 0.000 2.453 171 S HA -0.063 4.405 4.470 -0.003 0.000 0.231 171 S C 2.090 176.480 174.600 -0.350 0.000 1.005 171 S CA 0.292 58.358 58.200 -0.223 0.000 0.949 171 S CB -0.472 62.631 63.200 -0.161 0.000 0.774 171 S HN 0.419 nan 8.310 nan 0.000 0.510 172 Q N 0.686 120.126 119.800 -0.601 0.000 2.389 172 Q HA 0.217 4.556 4.340 -0.003 0.000 0.204 172 Q C 1.534 177.189 176.000 -0.576 0.000 0.944 172 Q CA 0.774 56.092 55.803 -0.808 0.000 0.908 172 Q CB -0.403 27.321 28.738 -1.691 0.000 1.002 172 Q HN 0.829 nan 8.270 nan 0.000 0.493 173 G N 0.840 109.418 108.800 -0.370 0.000 2.160 173 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.244 173 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.244 173 G C -0.500 174.371 174.900 -0.047 0.000 1.022 173 G CA -0.080 44.918 45.100 -0.169 0.000 0.741 173 G HN 0.166 nan 8.290 nan 0.000 0.508 174 Y N 0.226 120.462 120.300 -0.108 0.000 2.346 174 Y HA 0.426 4.975 4.550 -0.002 0.000 0.330 174 Y C 0.831 176.676 175.900 -0.092 0.000 1.178 174 Y CA -1.470 56.573 58.100 -0.095 0.000 1.331 174 Y CB 0.838 39.233 38.460 -0.107 0.000 1.253 174 Y HN 0.095 nan 8.280 nan 0.000 0.529 175 D N 3.273 123.724 120.400 0.085 0.000 2.767 175 D HA 0.330 4.968 4.640 -0.003 0.000 0.241 175 D C -0.858 175.407 176.300 -0.058 0.000 1.187 175 D CA 0.279 54.275 54.000 -0.007 0.000 0.999 175 D CB -0.345 40.445 40.800 -0.018 0.000 1.042 175 D HN 0.394 nan 8.370 nan 0.000 0.510 176 I N 0.223 120.741 120.570 -0.088 0.000 2.802 176 I HA 0.467 4.636 4.170 -0.003 0.000 0.298 176 I C -1.055 174.907 176.117 -0.259 0.000 1.176 176 I CA -0.768 60.431 61.300 -0.168 0.000 1.025 176 I CB 1.499 39.386 38.000 -0.190 0.000 1.243 176 I HN -0.108 nan 8.210 nan 0.000 0.424 177 R N 4.725 125.066 120.500 -0.264 0.000 2.854 177 R HA 0.586 4.925 4.340 -0.003 0.000 0.271 177 R C -1.704 174.484 176.300 -0.187 0.000 0.996 177 R CA -0.704 55.272 56.100 -0.208 0.000 0.961 177 R CB 1.928 32.140 30.300 -0.147 0.000 1.182 177 R HN 0.319 nan 8.270 nan 0.000 0.479 178 F N 0.412 120.480 119.950 0.196 0.000 2.422 178 F HA 0.573 5.099 4.527 -0.002 0.000 0.333 178 F C 0.245 176.250 175.800 0.342 0.000 1.095 178 F CA -0.589 57.588 58.000 0.295 0.000 1.038 178 F CB 1.981 41.171 39.000 0.316 0.000 1.156 178 F HN 0.471 nan 8.300 nan 0.000 0.483 179 A N 4.441 127.548 122.820 0.479 0.000 2.357 179 A HA 0.701 5.019 4.320 -0.003 0.000 0.295 179 A C -0.776 176.970 177.584 0.270 0.000 1.121 179 A CA -0.545 51.676 52.037 0.307 0.000 0.742 179 A CB 0.329 19.495 19.000 0.278 0.000 1.181 179 A HN 0.723 nan 8.150 nan 0.000 0.454 180 I N 1.697 122.381 120.570 0.191 0.000 2.395 180 I HA 0.200 4.368 4.170 -0.003 0.000 0.289 180 I C 0.554 176.779 176.117 0.181 0.000 1.023 180 I CA 0.037 61.437 61.300 0.167 0.000 1.350 180 I CB 1.364 39.365 38.000 0.001 0.000 1.409 180 I HN 0.768 nan 8.210 nan 0.000 0.507 181 E N 8.862 129.215 120.200 0.254 0.000 2.092 181 E HA 0.370 4.718 4.350 -0.003 0.000 0.271 181 E C -2.442 174.383 176.600 0.375 0.000 0.919 181 E CA -2.005 54.579 56.400 0.308 0.000 0.760 181 E CB 1.127 31.038 29.700 0.351 0.000 1.106 181 E HN 0.239 nan 8.360 nan 0.000 0.408 182 P HA 0.258 nan 4.420 nan 0.000 0.281 182 P C -1.352 176.148 177.300 0.334 0.000 1.249 182 P CA -0.511 62.741 63.100 0.253 0.000 0.810 182 P CB 1.003 32.813 31.700 0.184 0.000 1.008 183 K N 2.371 122.878 120.400 0.178 0.000 2.557 183 K HA 0.304 4.622 4.320 -0.003 0.000 0.257 183 K C -2.348 174.239 176.600 -0.021 0.000 0.933 183 K CA -1.801 54.478 56.287 -0.012 0.000 0.820 183 K CB 2.353 34.770 32.500 -0.140 0.000 1.330 183 K HN 0.085 nan 8.250 nan 0.000 0.432 184 P HA -0.076 nan 4.420 nan 0.000 0.218 184 P C -0.655 176.615 177.300 -0.049 0.000 1.152 184 P CA 1.026 64.097 63.100 -0.047 0.000 0.826 184 P CB -0.040 31.646 31.700 -0.024 0.000 0.790 185 N N -1.941 116.735 118.700 -0.040 0.000 3.046 185 N HA 0.268 5.006 4.740 -0.003 0.000 0.243 185 N C -1.463 174.043 175.510 -0.007 0.000 1.452 185 N CA -0.860 52.175 53.050 -0.025 0.000 0.882 185 N CB 0.667 39.147 38.487 -0.012 0.000 1.425 185 N HN -0.105 nan 8.380 nan 0.000 0.517 186 E N -0.732 119.474 120.200 0.011 0.000 7.393 186 E HA -0.087 4.262 4.350 -0.003 0.000 0.240 186 E C -2.212 174.443 176.600 0.092 0.000 0.908 186 E CA 0.099 56.523 56.400 0.039 0.000 1.573 186 E CB 0.146 29.873 29.700 0.045 0.000 0.911 186 E HN 0.696 nan 8.360 nan 0.000 0.268 187 P HA 0.028 nan 4.420 nan 0.000 0.251 187 P C 0.131 177.428 177.300 -0.004 0.000 1.223 187 P CA 0.335 63.454 63.100 0.031 0.000 0.796 187 P CB 0.307 32.032 31.700 0.041 0.000 1.068 188 R N -0.114 120.367 120.500 -0.031 0.000 2.528 188 R HA 0.369 4.708 4.340 -0.003 0.000 0.271 188 R C 1.911 178.197 176.300 -0.024 0.000 1.056 188 R CA -0.020 56.058 56.100 -0.037 0.000 1.117 188 R CB -0.801 29.460 30.300 -0.064 0.000 1.085 188 R HN -0.026 nan 8.270 nan 0.000 0.530 189 G N 0.703 109.491 108.800 -0.020 0.000 2.440 189 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.218 189 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.218 189 G C -0.034 174.854 174.900 -0.020 0.000 1.154 189 G CA 0.912 46.004 45.100 -0.013 0.000 0.767 189 G HN 0.496 nan 8.290 nan 0.000 0.552 190 D N -0.914 119.467 120.400 -0.033 0.000 2.934 190 D HA 0.478 5.116 4.640 -0.003 0.000 0.230 190 D C -0.860 175.401 176.300 -0.065 0.000 1.204 190 D CA -0.409 53.564 54.000 -0.046 0.000 0.873 190 D CB 2.457 43.231 40.800 -0.043 0.000 1.645 190 D HN 0.000 nan 8.370 nan 0.000 0.502 191 I N 1.600 122.121 120.570 -0.081 0.000 2.493 191 I HA 0.274 4.443 4.170 -0.003 0.000 0.298 191 I C 0.317 176.364 176.117 -0.117 0.000 0.998 191 I CA -0.831 60.405 61.300 -0.106 0.000 1.137 191 I CB 1.798 39.733 38.000 -0.108 0.000 1.310 191 I HN 0.111 nan 8.210 nan 0.000 0.445 192 L N 6.385 127.534 121.223 -0.124 0.000 2.456 192 L HA 0.198 4.537 4.340 -0.003 0.000 0.272 192 L C 0.174 176.957 176.870 -0.145 0.000 1.189 192 L CA -0.495 54.269 54.840 -0.126 0.000 0.846 192 L CB 0.191 42.180 42.059 -0.116 0.000 1.111 192 L HN 0.561 nan 8.230 nan 0.000 0.475 193 L N 2.899 124.036 121.223 -0.143 0.000 3.664 193 L HA -0.167 4.171 4.340 -0.003 0.000 0.560 193 L C -1.602 175.211 176.870 -0.095 0.000 1.285 193 L CA -0.505 54.279 54.840 -0.094 0.000 0.864 193 L CB -1.115 40.863 42.059 -0.134 0.000 1.512 193 L HN 0.597 nan 8.230 nan 0.000 0.853 194 P HA -0.076 nan 4.420 nan 0.000 0.223 194 P C 0.790 178.061 177.300 -0.048 0.000 1.151 194 P CA 1.748 64.733 63.100 -0.192 0.000 0.787 194 P CB 0.228 31.737 31.700 -0.318 0.000 0.788 195 T N -5.306 109.277 114.554 0.049 0.000 2.865 195 T HA 0.350 4.698 4.350 -0.003 0.000 0.294 195 T C 1.045 175.878 174.700 0.221 0.000 1.119 195 T CA -0.688 61.528 62.100 0.194 0.000 1.007 195 T CB 1.390 70.420 68.868 0.270 0.000 1.225 195 T HN -0.290 nan 8.240 nan 0.000 0.515 196 V N 1.685 121.709 119.914 0.183 0.000 2.317 196 V HA -0.113 4.005 4.120 -0.003 0.000 0.251 196 V C 2.861 179.022 176.094 0.112 0.000 1.065 196 V CA 2.878 65.258 62.300 0.134 0.000 1.049 196 V CB -1.396 30.480 31.823 0.090 0.000 0.651 196 V HN 1.100 nan 8.190 nan 0.000 0.450 197 G N -1.352 107.512 108.800 0.108 0.000 2.446 197 G HA2 -0.297 3.662 3.960 -0.003 0.000 0.217 197 G HA3 -0.297 3.662 3.960 -0.003 0.000 0.217 197 G C 1.251 176.149 174.900 -0.004 0.000 1.168 197 G CA 1.270 46.385 45.100 0.024 0.000 0.771 197 G HN 0.639 nan 8.290 nan 0.000 0.551 198 H N 0.858 119.959 119.070 0.051 0.000 2.352 198 H HA 0.084 4.638 4.556 -0.003 0.000 0.299 198 H C 2.853 178.225 175.328 0.073 0.000 1.097 198 H CA 1.589 57.669 56.048 0.053 0.000 1.311 198 H CB -0.255 29.526 29.762 0.031 0.000 1.377 198 H HN 0.418 nan 8.280 nan 0.000 0.504 199 A N 0.706 123.631 122.820 0.176 0.000 1.873 199 A HA -0.106 4.212 4.320 -0.003 0.000 0.215 199 A C 2.367 180.027 177.584 0.126 0.000 1.186 199 A CA 1.316 53.428 52.037 0.126 0.000 0.616 199 A CB -0.811 18.242 19.000 0.088 0.000 0.823 199 A HN 0.322 nan 8.150 nan 0.000 0.442 200 L N -0.715 120.557 121.223 0.081 0.000 2.042 200 L HA -0.238 4.100 4.340 -0.003 0.000 0.210 200 L C 3.092 179.989 176.870 0.045 0.000 1.076 200 L CA 1.233 56.100 54.840 0.046 0.000 0.749 200 L CB -0.550 41.533 42.059 0.040 0.000 0.893 200 L HN 0.450 nan 8.230 nan 0.000 0.432 201 A N -0.391 122.464 122.820 0.058 0.000 1.898 201 A HA -0.246 4.073 4.320 -0.003 0.000 0.216 201 A C 2.172 179.792 177.584 0.060 0.000 1.181 201 A CA 1.318 53.380 52.037 0.042 0.000 0.620 201 A CB -0.800 18.212 19.000 0.020 0.000 0.819 201 A HN 0.410 nan 8.150 nan 0.000 0.442 202 F N 0.639 120.564 119.950 -0.041 0.000 2.126 202 F HA -0.160 4.365 4.527 -0.003 0.000 0.299 202 F C 1.867 177.593 175.800 -0.124 0.000 1.096 202 F CA 1.698 59.659 58.000 -0.065 0.000 1.255 202 F CB -0.204 38.763 39.000 -0.055 0.000 0.997 202 F HN 0.177 nan 8.300 nan 0.000 0.479 203 I N 0.364 120.853 120.570 -0.136 0.000 2.286 203 I HA -0.250 3.919 4.170 -0.003 0.000 0.248 203 I C 2.009 177.980 176.117 -0.244 0.000 1.115 203 I CA 1.148 62.299 61.300 -0.248 0.000 1.392 203 I CB -0.449 37.508 38.000 -0.073 0.000 1.065 203 I HN 0.117 nan 8.210 nan 0.000 0.418 204 E N 0.599 120.705 120.200 -0.157 0.000 2.409 204 E HA -0.113 4.236 4.350 -0.003 0.000 0.198 204 E C 1.719 178.225 176.600 -0.156 0.000 1.024 204 E CA 0.607 56.938 56.400 -0.114 0.000 0.861 204 E CB -0.077 29.585 29.700 -0.063 0.000 0.788 204 E HN 0.421 nan 8.360 nan 0.000 0.521 205 R N 0.076 120.419 120.500 -0.261 0.000 2.334 205 R HA 0.234 4.572 4.340 -0.003 0.000 0.216 205 R C 0.849 176.954 176.300 -0.325 0.000 0.905 205 R CA -0.117 55.824 56.100 -0.265 0.000 1.064 205 R CB 0.110 30.248 30.300 -0.271 0.000 1.046 205 R HN 0.140 nan 8.270 nan 0.000 0.508 206 L N 1.082 122.065 121.223 -0.400 0.000 2.453 206 L HA 0.072 4.410 4.340 -0.003 0.000 0.261 206 L C 1.728 178.505 176.870 -0.156 0.000 1.179 206 L CA -0.380 54.243 54.840 -0.361 0.000 0.813 206 L CB 0.601 42.308 42.059 -0.585 0.000 1.110 206 L HN -0.116 nan 8.230 nan 0.000 0.466 207 E N 1.185 121.335 120.200 -0.083 0.000 2.110 207 E HA -0.107 4.241 4.350 -0.003 0.000 0.193 207 E C 0.407 177.034 176.600 0.045 0.000 0.988 207 E CA 1.397 57.790 56.400 -0.012 0.000 0.804 207 E CB 0.041 29.747 29.700 0.010 0.000 0.745 207 E HN 0.417 nan 8.360 nan 0.000 0.458 208 R N 0.262 120.840 120.500 0.129 0.000 2.564 208 R HA 0.193 4.532 4.340 -0.003 0.000 0.282 208 R C -2.011 174.467 176.300 0.297 0.000 1.573 208 R CA -1.291 54.923 56.100 0.190 0.000 1.588 208 R CB 1.117 31.544 30.300 0.212 0.000 1.154 208 R HN -0.059 nan 8.270 nan 0.000 0.606 209 P HA -0.231 nan 4.420 nan 0.000 0.221 209 P C 1.095 178.560 177.300 0.275 0.000 1.145 209 P CA 1.013 64.239 63.100 0.210 0.000 0.795 209 P CB 0.298 32.036 31.700 0.064 0.000 0.775 210 E N 0.527 120.847 120.200 0.201 0.000 2.265 210 E HA -0.145 4.204 4.350 -0.003 0.000 0.196 210 E C 1.580 178.307 176.600 0.213 0.000 0.996 210 E CA 1.005 57.515 56.400 0.183 0.000 0.832 210 E CB -1.155 28.611 29.700 0.111 0.000 0.756 210 E HN 0.318 nan 8.360 nan 0.000 0.491 211 L N -0.266 121.041 121.223 0.141 0.000 2.492 211 L HA 0.072 4.411 4.340 -0.003 0.000 0.223 211 L C 0.240 177.054 176.870 -0.093 0.000 1.132 211 L CA 0.316 55.118 54.840 -0.064 0.000 0.850 211 L CB -0.169 41.710 42.059 -0.301 0.000 0.966 211 L HN -0.005 nan 8.230 nan 0.000 0.454 212 Y N -0.750 119.756 120.300 0.343 0.000 2.409 212 Y HA 0.679 5.228 4.550 -0.002 0.000 0.343 212 Y C 0.604 176.354 175.900 -0.249 0.000 0.973 212 Y CA -0.851 57.362 58.100 0.187 0.000 1.064 212 Y CB 1.674 40.156 38.460 0.037 0.000 1.207 212 Y HN -0.163 nan 8.280 nan 0.000 0.452 213 G N 0.555 109.057 108.800 -0.496 0.000 3.222 213 G HA2 0.682 4.640 3.960 -0.003 0.000 0.263 213 G HA3 0.682 4.640 3.960 -0.003 0.000 0.263 213 G C -1.313 173.380 174.900 -0.345 0.000 1.312 213 G CA -0.848 43.592 45.100 -1.099 0.000 0.934 213 G HN 0.694 nan 8.290 nan 0.000 0.577 214 V N -1.939 117.825 119.914 -0.249 0.000 2.815 214 V HA 0.779 4.897 4.120 -0.003 0.000 0.314 214 V C -0.769 175.372 176.094 0.079 0.000 1.064 214 V CA -1.237 61.051 62.300 -0.021 0.000 0.952 214 V CB 1.938 33.763 31.823 0.004 0.000 1.020 214 V HN 0.631 nan 8.190 nan 0.000 0.439 215 N N 3.192 121.978 118.700 0.143 0.000 2.851 215 N HA 0.556 5.295 4.740 -0.003 0.000 0.248 215 N C -2.979 172.639 175.510 0.179 0.000 1.221 215 N CA -1.799 51.369 53.050 0.197 0.000 0.847 215 N CB 1.487 40.101 38.487 0.213 0.000 1.150 215 N HN 0.518 nan 8.380 nan 0.000 0.507 216 P HA 0.164 nan 4.420 nan 0.000 0.275 216 P C -0.972 176.467 177.300 0.233 0.000 1.228 216 P CA -0.095 63.153 63.100 0.247 0.000 0.786 216 P CB 0.834 32.689 31.700 0.258 0.000 0.927 217 E N 1.483 121.727 120.200 0.074 0.000 2.210 217 E HA 0.218 4.566 4.350 -0.003 0.000 0.266 217 E C 0.567 176.828 176.600 -0.564 0.000 0.883 217 E CA -0.768 55.454 56.400 -0.296 0.000 0.761 217 E CB 1.165 30.379 29.700 -0.810 0.000 1.156 217 E HN 0.007 nan 8.360 nan 0.000 0.412 218 V N 4.139 123.439 119.914 -1.023 0.000 2.220 218 V HA -0.308 3.811 4.120 -0.003 0.000 0.250 218 V C 2.045 177.798 176.094 -0.568 0.000 1.056 218 V CA 2.590 64.081 62.300 -1.349 0.000 1.016 218 V CB -0.897 30.511 31.823 -0.690 0.000 0.639 218 V HN 0.943 nan 8.190 nan 0.000 0.446 219 G N -1.737 106.876 108.800 -0.312 0.000 2.432 219 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.219 219 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.219 219 G C 1.252 176.165 174.900 0.021 0.000 1.135 219 G CA 1.017 46.042 45.100 -0.125 0.000 0.767 219 G HN 0.695 nan 8.290 nan 0.000 0.550 220 H N 0.253 119.255 119.070 -0.115 0.000 2.290 220 H HA -0.068 4.487 4.556 -0.002 0.000 0.298 220 H C 2.567 177.905 175.328 0.017 0.000 1.087 220 H CA 1.082 57.108 56.048 -0.035 0.000 1.291 220 H CB 0.233 29.996 29.762 0.001 0.000 1.369 220 H HN 0.260 nan 8.280 nan 0.000 0.492 221 E N 1.030 121.349 120.200 0.198 0.000 2.106 221 E HA -0.138 4.210 4.350 -0.003 0.000 0.192 221 E C 2.114 178.790 176.600 0.126 0.000 0.984 221 E CA 0.770 57.294 56.400 0.207 0.000 0.806 221 E CB -0.182 29.747 29.700 0.382 0.000 0.750 221 E HN 0.633 nan 8.360 nan 0.000 0.458 222 Q N -0.190 119.650 119.800 0.066 0.000 2.364 222 Q HA 0.040 4.378 4.340 -0.003 0.000 0.207 222 Q C 2.011 178.019 176.000 0.013 0.000 0.970 222 Q CA 0.616 56.436 55.803 0.029 0.000 0.888 222 Q CB -0.122 28.607 28.738 -0.016 0.000 0.951 222 Q HN 0.270 nan 8.270 nan 0.000 0.469 223 M N -0.471 119.139 119.600 0.017 0.000 2.460 223 M HA -0.054 4.424 4.480 -0.003 0.000 0.263 223 M C 1.591 177.901 176.300 0.016 0.000 1.071 223 M CA 0.844 56.146 55.300 0.004 0.000 1.096 223 M CB 0.217 32.816 32.600 -0.002 0.000 1.408 223 M HN 0.122 nan 8.290 nan 0.000 0.463 224 A N -0.403 122.437 122.820 0.034 0.000 2.379 224 A HA 0.479 4.798 4.320 -0.003 0.000 0.236 224 A C 1.497 179.102 177.584 0.035 0.000 1.272 224 A CA 0.423 52.481 52.037 0.035 0.000 0.886 224 A CB -0.630 18.399 19.000 0.049 0.000 0.962 224 A HN 0.575 nan 8.150 nan 0.000 0.504 225 G N -0.475 108.342 108.800 0.029 0.000 2.179 225 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.257 225 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.257 225 G C 0.123 175.040 174.900 0.028 0.000 1.010 225 G CA 0.645 45.758 45.100 0.022 0.000 0.736 225 G HN 0.474 nan 8.290 nan 0.000 0.513 226 L N -0.188 121.065 121.223 0.051 0.000 2.421 226 L HA 0.367 4.706 4.340 -0.003 0.000 0.263 226 L C 0.842 177.744 176.870 0.052 0.000 1.122 226 L CA -1.033 53.841 54.840 0.057 0.000 0.804 226 L CB 0.742 42.856 42.059 0.093 0.000 1.150 226 L HN 0.160 nan 8.230 nan 0.000 0.457 227 N N 0.965 119.664 118.700 -0.001 0.000 2.401 227 N HA -0.020 4.718 4.740 -0.003 0.000 0.255 227 N C 0.416 175.952 175.510 0.044 0.000 1.110 227 N CA 0.086 53.090 53.050 -0.078 0.000 0.949 227 N CB 0.678 38.911 38.487 -0.423 0.000 1.110 227 N HN 0.505 nan 8.380 nan 0.000 0.490 228 F N 7.147 127.087 119.950 -0.018 0.000 2.113 228 F HA 0.137 4.663 4.527 -0.003 0.000 0.297 228 F C -0.932 174.898 175.800 0.050 0.000 1.103 228 F CA 0.797 58.815 58.000 0.029 0.000 1.248 228 F CB -0.873 38.153 39.000 0.043 0.000 0.999 228 F HN 0.472 nan 8.300 nan 0.000 0.475 229 P HA -0.200 nan 4.420 nan 0.000 0.216 229 P C 1.331 178.640 177.300 0.015 0.000 1.153 229 P CA 2.110 65.201 63.100 -0.016 0.000 0.858 229 P CB -0.343 31.436 31.700 0.131 0.000 0.789 230 H N -1.419 117.585 119.070 -0.110 0.000 2.319 230 H HA -0.094 4.461 4.556 -0.003 0.000 0.299 230 H C 2.213 177.459 175.328 -0.137 0.000 1.092 230 H CA 0.962 56.938 56.048 -0.120 0.000 1.302 230 H CB -0.670 29.034 29.762 -0.097 0.000 1.373 230 H HN 0.189 nan 8.280 nan 0.000 0.497 231 G N 1.294 110.079 108.800 -0.026 0.000 2.418 231 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.217 231 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.217 231 G C 1.585 176.372 174.900 -0.189 0.000 1.158 231 G CA 0.621 45.662 45.100 -0.098 0.000 0.771 231 G HN 0.169 nan 8.290 nan 0.000 0.545 232 I N 2.051 122.403 120.570 -0.363 0.000 2.226 232 I HA -0.135 4.033 4.170 -0.003 0.000 0.245 232 I C 3.240 179.272 176.117 -0.143 0.000 1.100 232 I CA 1.030 62.133 61.300 -0.329 0.000 1.374 232 I CB -1.377 36.341 38.000 -0.471 0.000 1.057 232 I HN 0.259 nan 8.210 nan 0.000 0.413 233 A N -0.009 122.751 122.820 -0.100 0.000 1.908 233 A HA -0.279 4.040 4.320 -0.003 0.000 0.218 233 A C 2.364 179.957 177.584 0.015 0.000 1.181 233 A CA 1.895 53.909 52.037 -0.039 0.000 0.627 233 A CB -0.760 18.197 19.000 -0.073 0.000 0.818 233 A HN 0.524 nan 8.150 nan 0.000 0.445 234 Q N -0.692 119.099 119.800 -0.015 0.000 2.084 234 Q HA -0.133 4.206 4.340 -0.003 0.000 0.202 234 Q C 2.247 178.334 176.000 0.145 0.000 0.978 234 Q CA 1.614 57.454 55.803 0.061 0.000 0.844 234 Q CB -0.359 28.381 28.738 0.003 0.000 0.898 234 Q HN 0.629 nan 8.270 nan 0.000 0.426 235 A N 0.620 123.471 122.820 0.051 0.000 1.883 235 A HA -0.198 4.120 4.320 -0.003 0.000 0.217 235 A C 2.040 179.665 177.584 0.070 0.000 1.186 235 A CA 1.381 53.441 52.037 0.038 0.000 0.624 235 A CB -0.823 18.163 19.000 -0.024 0.000 0.822 235 A HN 0.452 nan 8.150 nan 0.000 0.444 236 L N -2.706 118.560 121.223 0.071 0.000 2.046 236 L HA -0.210 4.128 4.340 -0.003 0.000 0.208 236 L C 2.507 179.461 176.870 0.141 0.000 1.077 236 L CA 1.677 56.576 54.840 0.097 0.000 0.747 236 L CB -0.480 41.627 42.059 0.080 0.000 0.896 236 L HN 0.757 nan 8.230 nan 0.000 0.432 237 W N 0.741 122.032 121.300 -0.015 0.000 2.338 237 W HA -0.257 4.402 4.660 -0.003 0.000 0.304 237 W C 2.360 178.878 176.519 -0.003 0.000 1.212 237 W CA 1.769 59.106 57.345 -0.013 0.000 1.264 237 W CB -0.099 29.343 29.460 -0.030 0.000 1.142 237 W HN 0.100 nan 8.180 nan 0.000 0.512 238 A N -0.086 122.774 122.820 0.067 0.000 2.206 238 A HA 0.305 4.623 4.320 -0.003 0.000 0.211 238 A C 1.725 179.270 177.584 -0.066 0.000 1.158 238 A CA 1.150 53.135 52.037 -0.087 0.000 0.761 238 A CB -1.198 17.825 19.000 0.037 0.000 0.801 238 A HN 0.954 nan 8.150 nan 0.000 0.473 239 G N -0.685 108.114 108.800 -0.002 0.000 2.225 239 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.264 239 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.264 239 G C 0.420 175.404 174.900 0.141 0.000 1.060 239 G CA 0.545 45.683 45.100 0.062 0.000 0.833 239 G HN 0.341 nan 8.290 nan 0.000 0.498 240 K N -0.954 119.489 120.400 0.072 0.000 2.501 240 K HA 0.257 4.576 4.320 -0.003 0.000 0.204 240 K C 0.603 177.148 176.600 -0.093 0.000 1.067 240 K CA -0.460 55.764 56.287 -0.106 0.000 1.060 240 K CB 0.769 33.162 32.500 -0.178 0.000 0.873 240 K HN 0.411 nan 8.250 nan 0.000 0.540 241 L N 1.993 123.305 121.223 0.149 0.000 2.356 241 L HA 0.217 4.555 4.340 -0.003 0.000 0.282 241 L C 0.311 177.465 176.870 0.472 0.000 1.132 241 L CA 0.097 55.041 54.840 0.174 0.000 0.923 241 L CB -0.187 41.908 42.059 0.060 0.000 1.278 241 L HN -0.090 nan 8.230 nan 0.000 0.436 242 F N 2.868 122.924 119.950 0.178 0.000 2.619 242 F HA 0.234 4.760 4.527 -0.002 0.000 0.293 242 F C 1.132 177.120 175.800 0.314 0.000 1.119 242 F CA 0.034 58.159 58.000 0.209 0.000 1.445 242 F CB -0.406 38.690 39.000 0.161 0.000 1.119 242 F HN 0.548 nan 8.300 nan 0.000 0.573 243 H N -1.717 117.562 119.070 0.349 0.000 2.950 243 H HA 0.451 5.006 4.556 -0.003 0.000 0.307 243 H C -1.551 173.851 175.328 0.123 0.000 1.403 243 H CA -0.667 55.533 56.048 0.254 0.000 1.145 243 H CB 2.013 31.874 29.762 0.166 0.000 1.844 243 H HN -0.071 nan 8.280 nan 0.000 0.515 244 I N 2.049 122.531 120.570 -0.146 0.000 2.752 244 I HA 0.178 4.346 4.170 -0.003 0.000 0.295 244 I C -1.511 174.577 176.117 -0.048 0.000 1.219 244 I CA -0.597 60.664 61.300 -0.064 0.000 1.030 244 I CB 2.146 40.010 38.000 -0.227 0.000 1.259 244 I HN 0.448 nan 8.210 nan 0.000 0.423 245 D N 7.482 127.909 120.400 0.044 0.000 2.308 245 D HA 0.540 5.178 4.640 -0.003 0.000 0.242 245 D C -0.913 175.300 176.300 -0.145 0.000 1.059 245 D CA 0.060 54.064 54.000 0.007 0.000 0.830 245 D CB 2.105 42.937 40.800 0.053 0.000 1.161 245 D HN 0.298 nan 8.370 nan 0.000 0.494 246 L N 3.301 124.379 121.223 -0.242 0.000 2.322 246 L HA 0.530 4.868 4.340 -0.003 0.000 0.281 246 L C 0.250 177.164 176.870 0.074 0.000 1.014 246 L CA -0.714 53.998 54.840 -0.215 0.000 0.815 246 L CB 1.020 42.709 42.059 -0.616 0.000 1.247 246 L HN 0.411 nan 8.230 nan 0.000 0.421 247 N N 1.604 120.409 118.700 0.175 0.000 3.517 247 N HA 0.585 5.323 4.740 -0.003 0.000 0.329 247 N C -0.942 174.655 175.510 0.145 0.000 1.569 247 N CA -0.554 52.617 53.050 0.202 0.000 0.852 247 N CB 1.134 39.688 38.487 0.111 0.000 1.955 247 N HN 0.479 nan 8.380 nan 0.000 0.555 248 G N -1.436 107.386 108.800 0.036 0.000 2.571 248 G HA2 0.565 4.523 3.960 -0.003 0.000 0.304 248 G HA3 0.565 4.523 3.960 -0.003 0.000 0.304 248 G C -1.757 173.099 174.900 -0.073 0.000 1.314 248 G CA -0.297 44.777 45.100 -0.044 0.000 0.975 248 G HN 0.650 nan 8.290 nan 0.000 0.485 249 Q N 0.385 120.127 119.800 -0.096 0.000 2.281 249 Q HA 0.290 4.628 4.340 -0.003 0.000 0.263 249 Q C -1.223 174.714 176.000 -0.106 0.000 0.989 249 Q CA -0.633 55.099 55.803 -0.118 0.000 0.852 249 Q CB 1.289 29.959 28.738 -0.114 0.000 1.337 249 Q HN 0.453 nan 8.270 nan 0.000 0.418 250 N N 3.206 121.834 118.700 -0.119 0.000 3.322 250 N HA 0.419 5.157 4.740 -0.003 0.000 0.290 250 N C 0.038 175.501 175.510 -0.078 0.000 1.297 250 N CA 0.986 53.983 53.050 -0.087 0.000 1.167 250 N CB 0.684 39.128 38.487 -0.073 0.000 1.434 250 N HN 0.926 nan 8.380 nan 0.000 0.526 251 G N 0.678 109.438 108.800 -0.068 0.000 2.527 251 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.227 251 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.227 251 G C -0.328 174.542 174.900 -0.050 0.000 1.291 251 G CA -0.758 44.314 45.100 -0.046 0.000 0.904 251 G HN 0.338 nan 8.290 nan 0.000 0.577 252 I N 2.476 123.030 120.570 -0.026 0.000 2.281 252 I HA 0.492 4.660 4.170 -0.003 0.000 0.293 252 I C 0.674 176.788 176.117 -0.005 0.000 1.085 252 I CA 0.131 61.423 61.300 -0.014 0.000 1.257 252 I CB 0.320 38.321 38.000 0.002 0.000 1.430 252 I HN 0.834 nan 8.210 nan 0.000 0.489 253 K N 4.880 125.270 120.400 -0.017 0.000 2.756 253 K HA 0.277 4.595 4.320 -0.003 0.000 0.286 253 K C -0.865 175.741 176.600 0.011 0.000 1.029 253 K CA -1.088 55.219 56.287 0.033 0.000 0.791 253 K CB 0.497 33.021 32.500 0.041 0.000 1.481 253 K HN 0.200 nan 8.250 nan 0.000 0.360 254 Y N 0.519 120.828 120.300 0.015 0.000 2.757 254 Y HA 0.107 4.655 4.550 -0.003 0.000 0.344 254 Y C 0.170 176.070 175.900 -0.001 0.000 1.263 254 Y CA -0.388 57.720 58.100 0.013 0.000 1.493 254 Y CB -0.019 38.459 38.460 0.031 0.000 1.342 254 Y HN 0.622 nan 8.280 nan 0.000 0.627 255 D N 2.596 122.966 120.400 -0.050 0.000 2.356 255 D HA -0.029 4.609 4.640 -0.003 0.000 0.272 255 D C 0.326 176.508 176.300 -0.197 0.000 1.337 255 D CA 0.513 54.447 54.000 -0.109 0.000 0.970 255 D CB 0.552 41.342 40.800 -0.017 0.000 1.092 255 D HN 0.764 nan 8.370 nan 0.000 0.516 256 Q N 1.900 121.492 119.800 -0.347 0.000 2.250 256 Q HA -0.027 4.312 4.340 -0.003 0.000 0.200 256 Q C -0.085 175.834 176.000 -0.134 0.000 0.941 256 Q CA 0.261 55.875 55.803 -0.315 0.000 0.872 256 Q CB 0.380 28.893 28.738 -0.374 0.000 0.965 256 Q HN 0.534 nan 8.270 nan 0.000 0.480 257 D N 0.808 121.141 120.400 -0.112 0.000 2.689 257 D HA -0.169 4.470 4.640 -0.003 0.000 0.237 257 D C -0.666 175.658 176.300 0.039 0.000 1.148 257 D CA 0.701 54.669 54.000 -0.053 0.000 0.656 257 D CB -1.395 39.320 40.800 -0.142 0.000 1.050 257 D HN 0.263 nan 8.370 nan 0.000 0.426 258 L N -0.256 120.987 121.223 0.032 0.000 2.476 258 L HA 0.150 4.489 4.340 -0.003 0.000 0.264 258 L C 1.760 178.710 176.870 0.133 0.000 1.224 258 L CA -0.416 54.468 54.840 0.073 0.000 0.821 258 L CB 0.296 42.352 42.059 -0.005 0.000 1.101 258 L HN 0.122 nan 8.230 nan 0.000 0.488 259 R N 0.939 121.490 120.500 0.086 0.000 2.679 259 R HA 0.035 4.373 4.340 -0.003 0.000 0.268 259 R C -0.382 175.855 176.300 -0.104 0.000 1.044 259 R CA -0.553 55.447 56.100 -0.166 0.000 1.105 259 R CB 0.234 30.356 30.300 -0.296 0.000 0.989 259 R HN 0.368 nan 8.270 nan 0.000 0.447 260 F N 2.320 122.121 119.950 -0.248 0.000 2.608 260 F HA 0.199 4.724 4.527 -0.003 0.000 0.380 260 F C 1.371 177.101 175.800 -0.118 0.000 1.083 260 F CA 1.886 59.829 58.000 -0.095 0.000 1.266 260 F CB 0.577 39.642 39.000 0.107 0.000 1.076 260 F HN 0.943 nan 8.300 nan 0.000 0.574 261 G N 3.218 111.433 108.800 -0.975 0.000 2.349 261 G HA2 -0.129 3.830 3.960 -0.003 0.000 0.213 261 G HA3 -0.129 3.830 3.960 -0.003 0.000 0.213 261 G C 0.360 175.030 174.900 -0.384 0.000 1.044 261 G CA -0.015 44.662 45.100 -0.704 0.000 0.633 261 G HN 1.300 nan 8.290 nan 0.000 0.506 262 A N 0.269 122.928 122.820 -0.267 0.000 2.327 262 A HA 0.777 5.095 4.320 -0.003 0.000 0.255 262 A C 2.064 179.555 177.584 -0.156 0.000 1.099 262 A CA 2.096 54.031 52.037 -0.169 0.000 0.801 262 A CB -0.102 18.833 19.000 -0.108 0.000 1.062 262 A HN 2.588 nan 8.150 nan 0.000 0.496 263 G N -0.188 108.544 108.800 -0.114 0.000 2.536 263 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.277 263 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.277 263 G C 0.004 174.846 174.900 -0.097 0.000 1.155 263 G CA 0.544 45.585 45.100 -0.099 0.000 0.960 263 G HN 1.168 nan 8.290 nan 0.000 0.544 264 D N 1.540 121.887 120.400 -0.089 0.000 2.468 264 D HA 0.412 5.050 4.640 -0.003 0.000 0.218 264 D C 1.567 177.816 176.300 -0.086 0.000 1.155 264 D CA -0.302 53.660 54.000 -0.064 0.000 0.924 264 D CB 0.905 41.690 40.800 -0.026 0.000 1.029 264 D HN 0.385 nan 8.370 nan 0.000 0.515 265 L N 5.268 126.425 121.223 -0.109 0.000 2.017 265 L HA -0.090 4.248 4.340 -0.003 0.000 0.208 265 L C 2.137 178.947 176.870 -0.100 0.000 1.073 265 L CA 1.551 56.303 54.840 -0.146 0.000 0.745 265 L CB -0.175 41.791 42.059 -0.154 0.000 0.894 265 L HN 0.292 nan 8.230 nan 0.000 0.432 266 R N -0.290 120.174 120.500 -0.059 0.000 2.091 266 R HA -0.114 4.225 4.340 -0.003 0.000 0.238 266 R C 2.176 178.563 176.300 0.145 0.000 1.136 266 R CA 1.383 57.475 56.100 -0.013 0.000 0.959 266 R CB -0.936 29.385 30.300 0.034 0.000 0.856 266 R HN 0.547 nan 8.270 nan 0.000 0.437 267 A N 1.256 124.174 122.820 0.164 0.000 1.933 267 A HA -0.112 4.206 4.320 -0.003 0.000 0.218 267 A C 2.413 180.123 177.584 0.211 0.000 1.175 267 A CA 1.765 53.945 52.037 0.238 0.000 0.628 267 A CB -0.537 18.562 19.000 0.165 0.000 0.814 267 A HN 0.381 nan 8.150 nan 0.000 0.444 268 A N -0.980 121.888 122.820 0.081 0.000 1.908 268 A HA -0.105 4.213 4.320 -0.003 0.000 0.218 268 A C 2.060 179.686 177.584 0.069 0.000 1.181 268 A CA 1.711 53.777 52.037 0.048 0.000 0.627 268 A CB -0.753 18.015 19.000 -0.387 0.000 0.818 268 A HN 0.785 nan 8.150 nan 0.000 0.445 269 F N -0.838 119.000 119.950 -0.187 0.000 2.075 269 F HA -0.183 4.343 4.527 -0.003 0.000 0.297 269 F C 2.017 177.639 175.800 -0.296 0.000 1.113 269 F CA 1.851 59.650 58.000 -0.334 0.000 1.218 269 F CB -0.508 38.156 39.000 -0.560 0.000 0.984 269 F HN 0.385 nan 8.300 nan 0.000 0.472 270 W N 0.077 121.383 121.300 0.010 0.000 2.374 270 W HA -0.146 4.512 4.660 -0.002 0.000 0.288 270 W C 2.210 178.679 176.519 -0.083 0.000 1.218 270 W CA 0.613 57.907 57.345 -0.085 0.000 1.245 270 W CB -0.657 28.831 29.460 0.047 0.000 1.126 270 W HN 0.160 nan 8.180 nan 0.000 0.545 271 L N 0.221 121.570 121.223 0.210 0.000 2.017 271 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 271 L C 2.119 179.021 176.870 0.052 0.000 1.073 271 L CA 1.875 56.821 54.840 0.176 0.000 0.745 271 L CB -1.169 41.084 42.059 0.324 0.000 0.894 271 L HN -0.128 nan 8.230 nan 0.000 0.432 272 V N 0.113 119.996 119.914 -0.051 0.000 2.343 272 V HA -0.304 3.815 4.120 -0.003 0.000 0.247 272 V C 2.355 178.343 176.094 -0.177 0.000 1.051 272 V CA 1.882 64.063 62.300 -0.198 0.000 1.036 272 V CB -0.894 30.684 31.823 -0.409 0.000 0.654 272 V HN 0.614 nan 8.190 nan 0.000 0.451 273 D N 0.101 120.326 120.400 -0.292 0.000 2.126 273 D HA -0.252 4.386 4.640 -0.003 0.000 0.190 273 D C 1.991 178.279 176.300 -0.018 0.000 1.001 273 D CA 2.022 55.898 54.000 -0.207 0.000 0.841 273 D CB -0.220 40.399 40.800 -0.301 0.000 0.949 273 D HN 0.276 nan 8.370 nan 0.000 0.446 274 L N 0.092 121.334 121.223 0.032 0.000 2.017 274 L HA -0.065 4.274 4.340 -0.003 0.000 0.208 274 L C 2.246 179.146 176.870 0.050 0.000 1.073 274 L CA 1.551 56.424 54.840 0.055 0.000 0.745 274 L CB -0.624 41.467 42.059 0.054 0.000 0.894 274 L HN 0.251 nan 8.230 nan 0.000 0.432 275 L N -0.758 120.495 121.223 0.050 0.000 2.046 275 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 275 L C 2.648 179.604 176.870 0.144 0.000 1.077 275 L CA 1.107 56.009 54.840 0.103 0.000 0.747 275 L CB -0.736 41.408 42.059 0.141 0.000 0.896 275 L HN 0.316 nan 8.230 nan 0.000 0.432 276 E N -0.017 120.246 120.200 0.106 0.000 2.072 276 E HA -0.137 4.212 4.350 -0.003 0.000 0.190 276 E C 2.385 179.025 176.600 0.067 0.000 0.982 276 E CA 1.575 58.031 56.400 0.092 0.000 0.803 276 E CB -0.178 29.563 29.700 0.067 0.000 0.755 276 E HN 0.516 nan 8.360 nan 0.000 0.453 277 S N 0.553 116.288 115.700 0.058 0.000 2.436 277 S HA 0.114 4.582 4.470 -0.003 0.000 0.228 277 S C 2.060 176.696 174.600 0.060 0.000 1.014 277 S CA 0.682 58.915 58.200 0.055 0.000 0.950 277 S CB 0.083 63.317 63.200 0.057 0.000 0.784 277 S HN 0.191 nan 8.310 nan 0.000 0.504 278 A N 1.154 124.018 122.820 0.073 0.000 2.206 278 A HA 0.520 4.838 4.320 -0.003 0.000 0.211 278 A C 1.717 179.351 177.584 0.082 0.000 1.158 278 A CA 0.495 52.579 52.037 0.078 0.000 0.761 278 A CB -1.355 17.696 19.000 0.086 0.000 0.801 278 A HN 1.523 nan 8.150 nan 0.000 0.473 279 G N -1.205 107.643 108.800 0.080 0.000 2.295 279 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.287 279 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.287 279 G C -0.023 174.920 174.900 0.072 0.000 1.055 279 G CA 0.290 45.425 45.100 0.059 0.000 0.922 279 G HN 1.070 nan 8.290 nan 0.000 0.503 280 Y N 1.072 121.372 120.300 -0.000 0.000 2.620 280 Y HA 0.339 4.887 4.550 -0.002 0.000 0.330 280 Y C 1.319 177.194 175.900 -0.043 0.000 1.186 280 Y CA 0.344 58.437 58.100 -0.011 0.000 1.467 280 Y CB 0.923 39.382 38.460 -0.003 0.000 1.262 280 Y HN 0.531 nan 8.280 nan 0.000 0.550 281 S N 2.892 118.207 115.700 -0.642 0.000 2.666 281 S HA 0.374 4.843 4.470 -0.003 0.000 0.239 281 S C 0.734 174.897 174.600 -0.728 0.000 1.031 281 S CA -0.075 57.799 58.200 -0.543 0.000 1.015 281 S CB -0.310 62.721 63.200 -0.282 0.000 0.981 281 S HN 0.919 nan 8.310 nan 0.000 0.547 282 G N 2.192 110.204 108.800 -1.312 0.000 2.653 282 G HA2 0.520 4.478 3.960 -0.003 0.000 0.265 282 G HA3 0.520 4.478 3.960 -0.003 0.000 0.265 282 G C -2.972 171.584 174.900 -0.573 0.000 1.237 282 G CA -1.625 42.981 45.100 -0.824 0.000 0.946 282 G HN 0.232 nan 8.290 nan 0.000 0.522 283 P HA 0.191 nan 4.420 nan 0.000 0.266 283 P C -0.467 176.706 177.300 -0.212 0.000 1.195 283 P CA -0.065 62.898 63.100 -0.228 0.000 0.768 283 P CB 0.483 32.115 31.700 -0.114 0.000 0.838 284 R N 1.911 122.236 120.500 -0.291 0.000 2.391 284 R HA 0.201 4.539 4.340 -0.003 0.000 0.310 284 R C 0.198 176.121 176.300 -0.629 0.000 1.174 284 R CA -0.070 55.772 56.100 -0.430 0.000 1.118 284 R CB -0.706 29.278 30.300 -0.526 0.000 1.134 284 R HN 0.526 nan 8.270 nan 0.000 0.524 285 H N 3.303 121.965 119.070 -0.680 0.000 2.527 285 H HA 0.207 4.762 4.556 -0.003 0.000 0.321 285 H C -0.822 174.074 175.328 -0.719 0.000 1.087 285 H CA -0.592 55.126 56.048 -0.551 0.000 1.337 285 H CB 0.627 30.278 29.762 -0.185 0.000 1.440 285 H HN 0.272 nan 8.280 nan 0.000 0.490 286 F N 3.657 123.147 119.950 -0.766 0.000 2.361 286 F HA 0.097 4.622 4.527 -0.003 0.000 0.364 286 F C 0.459 175.986 175.800 -0.456 0.000 1.120 286 F CA -0.768 56.903 58.000 -0.547 0.000 1.102 286 F CB 0.882 39.520 39.000 -0.603 0.000 1.183 286 F HN 0.505 nan 8.300 nan 0.000 0.476 287 D N 5.769 126.098 120.400 -0.119 0.000 2.485 287 D HA 0.275 4.913 4.640 -0.003 0.000 0.229 287 D C -1.033 175.362 176.300 0.158 0.000 1.101 287 D CA -0.088 53.913 54.000 0.001 0.000 0.906 287 D CB 0.091 40.968 40.800 0.127 0.000 1.019 287 D HN 0.219 nan 8.370 nan 0.000 0.516 288 F N 0.158 120.078 119.950 -0.050 0.000 2.715 288 F HA 0.662 5.187 4.527 -0.003 0.000 0.318 288 F C -1.552 174.208 175.800 -0.067 0.000 1.141 288 F CA -1.215 56.761 58.000 -0.040 0.000 0.950 288 F CB 1.251 40.261 39.000 0.017 0.000 1.374 288 F HN -0.191 nan 8.300 nan 0.000 0.477 289 K N 2.093 122.181 120.400 -0.521 0.000 2.507 289 K HA 0.461 4.780 4.320 -0.003 0.000 0.252 289 K C -2.936 173.505 176.600 -0.265 0.000 0.943 289 K CA -1.884 54.057 56.287 -0.576 0.000 0.808 289 K CB 2.154 34.151 32.500 -0.838 0.000 1.142 289 K HN 0.298 nan 8.250 nan 0.000 0.426 290 P HA 0.063 nan 4.420 nan 0.000 0.267 290 P C -2.499 174.941 177.300 0.233 0.000 1.209 290 P CA -1.043 62.112 63.100 0.092 0.000 0.763 290 P CB -0.071 31.635 31.700 0.010 0.000 0.816 291 P HA -0.059 nan 4.420 nan 0.000 0.266 291 P C 1.001 178.419 177.300 0.197 0.000 1.186 291 P CA 0.135 63.385 63.100 0.250 0.000 0.767 291 P CB 0.417 32.203 31.700 0.145 0.000 0.820 292 R N 1.383 122.008 120.500 0.208 0.000 2.285 292 R HA -0.078 4.261 4.340 -0.003 0.000 0.213 292 R C 1.087 177.346 176.300 -0.068 0.000 1.068 292 R CA 1.665 57.731 56.100 -0.057 0.000 1.004 292 R CB -1.330 28.877 30.300 -0.155 0.000 0.873 292 R HN 0.474 nan 8.270 nan 0.000 0.467 293 T N -1.801 112.750 114.554 -0.005 0.000 2.977 293 T HA -0.045 4.304 4.350 -0.003 0.000 0.271 293 T C 0.415 175.084 174.700 -0.052 0.000 1.105 293 T CA 0.564 62.650 62.100 -0.023 0.000 1.116 293 T CB -0.069 68.803 68.868 0.006 0.000 0.878 293 T HN 0.206 nan 8.240 nan 0.000 0.509 294 E N 2.992 123.153 120.200 -0.065 0.000 2.277 294 E HA 0.364 4.712 4.350 -0.003 0.000 0.274 294 E C -0.136 176.359 176.600 -0.176 0.000 1.022 294 E CA -0.632 55.717 56.400 -0.086 0.000 0.853 294 E CB 1.127 30.794 29.700 -0.055 0.000 1.086 294 E HN 0.637 nan 8.360 nan 0.000 0.397 295 D N 0.118 120.423 120.400 -0.158 0.000 2.469 295 D HA 0.032 4.670 4.640 -0.003 0.000 0.278 295 D C 0.782 176.929 176.300 -0.254 0.000 1.231 295 D CA -0.382 53.474 54.000 -0.241 0.000 1.075 295 D CB 0.089 40.823 40.800 -0.110 0.000 1.121 295 D HN 0.188 nan 8.370 nan 0.000 0.571 296 F N -0.093 119.828 119.950 -0.048 0.000 2.234 296 F HA -0.048 4.477 4.527 -0.002 0.000 0.299 296 F C 1.997 177.781 175.800 -0.028 0.000 1.087 296 F CA 0.978 58.928 58.000 -0.083 0.000 1.340 296 F CB -0.554 38.477 39.000 0.052 0.000 1.031 296 F HN 0.211 nan 8.300 nan 0.000 0.500 297 D N -0.183 120.364 120.400 0.245 0.000 2.104 297 D HA -0.161 4.477 4.640 -0.003 0.000 0.194 297 D C 2.559 178.939 176.300 0.134 0.000 0.994 297 D CA 1.575 55.709 54.000 0.224 0.000 0.830 297 D CB -0.989 39.904 40.800 0.155 0.000 0.959 297 D HN 0.336 nan 8.370 nan 0.000 0.452 298 G N 0.710 109.537 108.800 0.046 0.000 2.422 298 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.218 298 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.218 298 G C 1.899 176.788 174.900 -0.018 0.000 1.146 298 G CA 0.855 45.963 45.100 0.014 0.000 0.769 298 G HN 0.234 nan 8.290 nan 0.000 0.547 299 V N -0.045 119.792 119.914 -0.128 0.000 2.252 299 V HA -0.255 3.863 4.120 -0.003 0.000 0.249 299 V C 2.474 178.416 176.094 -0.254 0.000 1.056 299 V CA 2.205 64.334 62.300 -0.285 0.000 1.022 299 V CB -0.722 30.787 31.823 -0.524 0.000 0.641 299 V HN 0.671 nan 8.190 nan 0.000 0.445 300 W N -0.368 120.993 121.300 0.102 0.000 2.436 300 W HA 0.131 4.790 4.660 -0.001 0.000 0.284 300 W C 2.561 179.087 176.519 0.013 0.000 1.225 300 W CA 0.622 57.988 57.345 0.034 0.000 1.271 300 W CB -0.508 28.963 29.460 0.019 0.000 1.114 300 W HN 0.167 nan 8.180 nan 0.000 0.559 301 A N -0.166 122.767 122.820 0.189 0.000 1.898 301 A HA -0.201 4.118 4.320 -0.003 0.000 0.216 301 A C 2.039 179.654 177.584 0.052 0.000 1.181 301 A CA 2.044 54.143 52.037 0.102 0.000 0.620 301 A CB -1.146 17.899 19.000 0.076 0.000 0.819 301 A HN 0.174 nan 8.150 nan 0.000 0.442 302 S N -0.579 115.163 115.700 0.069 0.000 2.356 302 S HA -0.045 4.423 4.470 -0.003 0.000 0.223 302 S C 2.245 176.811 174.600 -0.057 0.000 1.032 302 S CA 1.510 59.749 58.200 0.064 0.000 1.005 302 S CB -0.470 62.876 63.200 0.243 0.000 0.867 302 S HN 0.792 nan 8.310 nan 0.000 0.449 303 A N 1.423 124.287 122.820 0.074 0.000 1.883 303 A HA 0.076 4.394 4.320 -0.003 0.000 0.217 303 A C 2.430 179.944 177.584 -0.117 0.000 1.186 303 A CA 2.033 54.053 52.037 -0.029 0.000 0.624 303 A CB -1.409 17.575 19.000 -0.027 0.000 0.822 303 A HN 0.693 nan 8.150 nan 0.000 0.444 304 A N -0.519 122.277 122.820 -0.040 0.000 1.908 304 A HA 0.072 4.391 4.320 -0.003 0.000 0.218 304 A C 2.456 179.965 177.584 -0.125 0.000 1.181 304 A CA 2.071 54.081 52.037 -0.044 0.000 0.627 304 A CB -1.505 17.505 19.000 0.017 0.000 0.818 304 A HN 0.827 nan 8.150 nan 0.000 0.445 305 G N -0.906 107.809 108.800 -0.142 0.000 2.442 305 G HA2 -0.301 3.658 3.960 -0.003 0.000 0.219 305 G HA3 -0.301 3.658 3.960 -0.003 0.000 0.219 305 G C 1.588 176.310 174.900 -0.297 0.000 1.141 305 G CA 1.327 46.319 45.100 -0.179 0.000 0.763 305 G HN 0.530 nan 8.290 nan 0.000 0.554 306 C N 0.423 119.422 119.300 -0.502 0.000 2.413 306 C HA -0.025 4.434 4.460 -0.003 0.000 0.277 306 C C 3.047 177.554 174.990 -0.805 0.000 1.228 306 C CA 1.301 59.824 59.018 -0.826 0.000 1.731 306 C CB -0.885 25.875 27.740 -1.634 0.000 2.042 306 C HN 0.481 nan 8.230 nan 0.000 0.468 307 M N -0.109 119.006 119.600 -0.810 0.000 2.132 307 M HA -0.135 4.344 4.480 -0.003 0.000 0.263 307 M C 2.457 178.582 176.300 -0.292 0.000 1.065 307 M CA 1.488 56.284 55.300 -0.839 0.000 1.122 307 M CB -0.642 31.559 32.600 -0.666 0.000 1.365 307 M HN 0.375 nan 8.290 nan 0.000 0.411 308 R N 0.830 121.233 120.500 -0.162 0.000 2.083 308 R HA -0.167 4.172 4.340 -0.003 0.000 0.237 308 R C 1.809 178.067 176.300 -0.070 0.000 1.137 308 R CA 1.890 57.959 56.100 -0.053 0.000 0.951 308 R CB -0.183 30.083 30.300 -0.058 0.000 0.851 308 R HN 0.355 nan 8.270 nan 0.000 0.434 309 N N -0.129 118.521 118.700 -0.082 0.000 2.166 309 N HA -0.203 4.535 4.740 -0.003 0.000 0.186 309 N C 1.516 177.082 175.510 0.093 0.000 1.019 309 N CA 1.205 54.211 53.050 -0.074 0.000 0.856 309 N CB -0.593 37.802 38.487 -0.153 0.000 0.993 309 N HN 0.294 nan 8.380 nan 0.000 0.426 310 Y N 1.760 122.184 120.300 0.207 0.000 2.128 310 Y HA -0.123 4.426 4.550 -0.002 0.000 0.284 310 Y C 2.214 178.279 175.900 0.275 0.000 1.154 310 Y CA 1.444 59.778 58.100 0.391 0.000 1.149 310 Y CB -0.414 38.308 38.460 0.436 0.000 0.976 310 Y HN -0.014 nan 8.280 nan 0.000 0.505 311 L N -0.823 120.676 121.223 0.460 0.000 2.056 311 L HA -0.216 4.122 4.340 -0.003 0.000 0.207 311 L C 2.350 179.329 176.870 0.181 0.000 1.078 311 L CA 1.321 56.403 54.840 0.403 0.000 0.749 311 L CB -0.550 41.775 42.059 0.443 0.000 0.901 311 L HN 0.241 nan 8.230 nan 0.000 0.433 312 I N -0.714 119.779 120.570 -0.129 0.000 2.179 312 I HA -0.300 3.868 4.170 -0.003 0.000 0.242 312 I C 2.332 178.415 176.117 -0.058 0.000 1.088 312 I CA 0.974 62.082 61.300 -0.320 0.000 1.357 312 I CB -0.286 37.406 38.000 -0.513 0.000 1.051 312 I HN 0.168 nan 8.210 nan 0.000 0.409 313 L N 0.904 122.099 121.223 -0.045 0.000 2.042 313 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 313 L C 2.448 179.285 176.870 -0.055 0.000 1.076 313 L CA 1.753 56.575 54.840 -0.030 0.000 0.749 313 L CB -1.291 40.717 42.059 -0.085 0.000 0.893 313 L HN 0.276 nan 8.230 nan 0.000 0.432 314 K N -0.173 120.199 120.400 -0.045 0.000 2.026 314 K HA -0.233 4.085 4.320 -0.003 0.000 0.208 314 K C 2.105 178.747 176.600 0.070 0.000 1.048 314 K CA 1.656 57.943 56.287 -0.000 0.000 0.929 314 K CB -0.074 32.511 32.500 0.140 0.000 0.713 314 K HN 0.366 nan 8.250 nan 0.000 0.439 315 E N 0.249 120.533 120.200 0.140 0.000 2.038 315 E HA -0.227 4.122 4.350 -0.003 0.000 0.195 315 E C 1.996 178.689 176.600 0.156 0.000 1.000 315 E CA 1.010 57.512 56.400 0.171 0.000 0.803 315 E CB 0.098 29.964 29.700 0.276 0.000 0.750 315 E HN 0.213 nan 8.360 nan 0.000 0.448 316 R N 0.252 120.851 120.500 0.165 0.000 2.091 316 R HA -0.113 4.225 4.340 -0.003 0.000 0.238 316 R C 2.251 178.717 176.300 0.277 0.000 1.136 316 R CA 1.262 57.502 56.100 0.233 0.000 0.959 316 R CB -1.133 29.311 30.300 0.240 0.000 0.856 316 R HN 0.295 nan 8.270 nan 0.000 0.437 317 A N 1.279 124.165 122.820 0.110 0.000 1.898 317 A HA 0.005 4.324 4.320 -0.003 0.000 0.216 317 A C 2.441 180.064 177.584 0.065 0.000 1.181 317 A CA 1.707 53.696 52.037 -0.080 0.000 0.620 317 A CB -0.623 18.128 19.000 -0.416 0.000 0.819 317 A HN 0.333 nan 8.150 nan 0.000 0.442 318 A N 0.036 122.884 122.820 0.046 0.000 1.883 318 A HA 0.101 4.420 4.320 -0.003 0.000 0.217 318 A C 2.528 180.133 177.584 0.035 0.000 1.186 318 A CA 2.327 54.391 52.037 0.046 0.000 0.624 318 A CB -1.115 17.918 19.000 0.055 0.000 0.822 318 A HN 1.090 nan 8.150 nan 0.000 0.444 319 A N -1.109 121.747 122.820 0.059 0.000 1.902 319 A HA -0.060 4.258 4.320 -0.003 0.000 0.217 319 A C 2.049 179.489 177.584 -0.240 0.000 1.181 319 A CA 1.716 53.764 52.037 0.019 0.000 0.623 319 A CB -0.782 18.314 19.000 0.160 0.000 0.818 319 A HN 0.762 nan 8.150 nan 0.000 0.443 320 F N 0.931 120.584 119.950 -0.495 0.000 2.065 320 F HA -0.219 4.306 4.527 -0.003 0.000 0.298 320 F C 2.358 178.010 175.800 -0.247 0.000 1.112 320 F CA 2.111 59.725 58.000 -0.643 0.000 1.212 320 F CB -0.179 38.733 39.000 -0.148 0.000 0.975 320 F HN 0.078 nan 8.300 nan 0.000 0.476 321 R N 0.444 120.784 120.500 -0.267 0.000 2.148 321 R HA 0.018 4.357 4.340 -0.003 0.000 0.227 321 R C 2.231 178.419 176.300 -0.188 0.000 1.103 321 R CA 1.053 56.993 56.100 -0.267 0.000 0.983 321 R CB -1.320 28.944 30.300 -0.061 0.000 0.874 321 R HN 0.446 nan 8.270 nan 0.000 0.451 322 A N 1.031 123.773 122.820 -0.131 0.000 2.072 322 A HA -0.064 4.255 4.320 -0.003 0.000 0.216 322 A C 0.683 178.230 177.584 -0.062 0.000 1.156 322 A CA 0.029 52.026 52.037 -0.068 0.000 0.701 322 A CB -0.098 18.889 19.000 -0.022 0.000 0.816 322 A HN 0.081 nan 8.150 nan 0.000 0.458 323 D N 0.488 120.830 120.400 -0.097 0.000 2.382 323 D HA 0.117 4.756 4.640 -0.003 0.000 0.259 323 D C -1.536 174.745 176.300 -0.032 0.000 1.224 323 D CA -1.901 52.090 54.000 -0.016 0.000 0.894 323 D CB 1.194 42.031 40.800 0.062 0.000 1.127 323 D HN 0.106 nan 8.370 nan 0.000 0.487 324 P HA -0.106 nan 4.420 nan 0.000 0.223 324 P C 1.088 178.390 177.300 0.004 0.000 1.151 324 P CA 0.674 63.770 63.100 -0.006 0.000 0.787 324 P CB 0.350 32.054 31.700 0.007 0.000 0.788 325 E N 0.064 120.281 120.200 0.028 0.000 2.153 325 E HA -0.107 4.241 4.350 -0.003 0.000 0.194 325 E C 1.795 178.416 176.600 0.035 0.000 0.988 325 E CA 0.825 57.250 56.400 0.042 0.000 0.811 325 E CB -0.296 29.445 29.700 0.069 0.000 0.746 325 E HN -0.057 nan 8.360 nan 0.000 0.466 326 V N 0.923 120.834 119.914 -0.004 0.000 2.379 326 V HA -0.244 3.875 4.120 -0.003 0.000 0.245 326 V C 2.291 178.326 176.094 -0.099 0.000 1.044 326 V CA 1.886 64.130 62.300 -0.093 0.000 1.036 326 V CB -0.497 31.093 31.823 -0.388 0.000 0.664 326 V HN 0.321 nan 8.190 nan 0.000 0.453 327 Q N -0.221 119.522 119.800 -0.095 0.000 2.077 327 Q HA -0.300 4.039 4.340 -0.003 0.000 0.206 327 Q C 2.347 178.340 176.000 -0.012 0.000 0.989 327 Q CA 2.184 57.954 55.803 -0.055 0.000 0.853 327 Q CB -0.248 28.463 28.738 -0.044 0.000 0.907 327 Q HN 0.717 nan 8.270 nan 0.000 0.418 328 E N 0.339 120.540 120.200 0.002 0.000 2.051 328 E HA -0.218 4.131 4.350 -0.003 0.000 0.192 328 E C 1.966 178.586 176.600 0.034 0.000 0.991 328 E CA 1.006 57.417 56.400 0.019 0.000 0.799 328 E CB -0.095 29.618 29.700 0.022 0.000 0.748 328 E HN 0.350 nan 8.360 nan 0.000 0.449 329 A N 1.063 123.911 122.820 0.048 0.000 1.940 329 A HA -0.165 4.154 4.320 -0.003 0.000 0.219 329 A C 2.218 179.858 177.584 0.093 0.000 1.176 329 A CA 1.217 53.303 52.037 0.081 0.000 0.631 329 A CB -0.632 18.438 19.000 0.118 0.000 0.814 329 A HN 0.315 nan 8.150 nan 0.000 0.446 330 L N -1.327 119.939 121.223 0.071 0.000 2.093 330 L HA -0.156 4.183 4.340 -0.003 0.000 0.208 330 L C 2.838 179.752 176.870 0.074 0.000 1.085 330 L CA 1.325 56.215 54.840 0.084 0.000 0.755 330 L CB -0.400 41.689 42.059 0.049 0.000 0.904 330 L HN 0.333 nan 8.230 nan 0.000 0.435 331 R N -0.166 120.363 120.500 0.049 0.000 2.092 331 R HA -0.094 4.244 4.340 -0.003 0.000 0.231 331 R C 2.432 178.756 176.300 0.040 0.000 1.119 331 R CA 1.213 57.337 56.100 0.040 0.000 0.970 331 R CB -0.452 29.864 30.300 0.027 0.000 0.864 331 R HN 0.332 nan 8.270 nan 0.000 0.440 332 A N 0.387 123.232 122.820 0.042 0.000 1.972 332 A HA -0.094 4.225 4.320 -0.003 0.000 0.219 332 A C 1.868 179.464 177.584 0.021 0.000 1.169 332 A CA 1.499 53.553 52.037 0.029 0.000 0.635 332 A CB -0.107 18.912 19.000 0.032 0.000 0.810 332 A HN 0.194 nan 8.150 nan 0.000 0.446 333 S N -1.412 114.327 115.700 0.064 0.000 2.605 333 S HA 0.240 4.708 4.470 -0.003 0.000 0.217 333 S C 0.416 175.082 174.600 0.109 0.000 0.958 333 S CA 0.084 58.333 58.200 0.081 0.000 0.919 333 S CB 0.016 63.390 63.200 0.289 0.000 0.780 333 S HN 0.534 nan 8.310 nan 0.000 0.507 334 R N 0.299 120.843 120.500 0.073 0.000 3.641 334 R HA -0.122 4.216 4.340 -0.003 0.000 0.286 334 R C 0.652 177.002 176.300 0.083 0.000 1.153 334 R CA 0.205 56.344 56.100 0.065 0.000 0.775 334 R CB -2.469 27.858 30.300 0.045 0.000 1.215 334 R HN 0.265 nan 8.270 nan 0.000 0.474 335 L N 0.656 121.938 121.223 0.098 0.000 2.083 335 L HA -0.189 4.150 4.340 -0.003 0.000 0.209 335 L C 2.175 179.076 176.870 0.051 0.000 1.083 335 L CA 2.559 57.447 54.840 0.079 0.000 0.752 335 L CB -1.052 41.055 42.059 0.080 0.000 0.899 335 L HN 0.446 nan 8.230 nan 0.000 0.433 336 D N -0.397 120.030 120.400 0.045 0.000 2.149 336 D HA -0.247 4.392 4.640 -0.003 0.000 0.198 336 D C 1.684 178.002 176.300 0.031 0.000 0.990 336 D CA 1.214 55.234 54.000 0.034 0.000 0.839 336 D CB -0.427 40.390 40.800 0.028 0.000 0.948 336 D HN 0.399 nan 8.370 nan 0.000 0.460 337 E N -0.497 119.723 120.200 0.034 0.000 2.274 337 E HA -0.049 4.300 4.350 -0.003 0.000 0.194 337 E C 2.071 178.687 176.600 0.026 0.000 0.996 337 E CA -0.016 56.401 56.400 0.029 0.000 0.840 337 E CB -0.085 29.634 29.700 0.031 0.000 0.772 337 E HN 0.183 nan 8.360 nan 0.000 0.491 338 L N 0.862 122.103 121.223 0.029 0.000 2.083 338 L HA -0.125 4.213 4.340 -0.003 0.000 0.209 338 L C 2.155 179.033 176.870 0.014 0.000 1.083 338 L CA 1.741 56.593 54.840 0.019 0.000 0.752 338 L CB -0.330 41.739 42.059 0.017 0.000 0.899 338 L HN -0.004 nan 8.230 nan 0.000 0.433 339 A N -0.937 121.895 122.820 0.020 0.000 2.066 339 A HA -0.047 4.272 4.320 -0.003 0.000 0.218 339 A C 1.329 178.927 177.584 0.023 0.000 1.157 339 A CA 0.356 52.407 52.037 0.023 0.000 0.670 339 A CB -0.436 18.579 19.000 0.026 0.000 0.804 339 A HN 0.320 nan 8.150 nan 0.000 0.453 340 R N 0.760 121.272 120.500 0.020 0.000 2.442 340 R HA 0.249 4.587 4.340 -0.003 0.000 0.291 340 R C -2.490 173.819 176.300 0.015 0.000 1.069 340 R CA -1.459 54.651 56.100 0.017 0.000 1.022 340 R CB -0.226 30.083 30.300 0.016 0.000 0.976 340 R HN 0.173 nan 8.270 nan 0.000 0.443 341 P HA -0.003 nan 4.420 nan 0.000 0.265 341 P C 0.515 177.818 177.300 0.005 0.000 1.187 341 P CA 0.185 63.293 63.100 0.013 0.000 0.766 341 P CB 0.559 32.267 31.700 0.013 0.000 0.820 342 T N 0.826 115.380 114.554 -0.000 0.000 2.777 342 T HA 0.020 4.369 4.350 -0.003 0.000 0.266 342 T C 0.931 175.623 174.700 -0.013 0.000 1.040 342 T CA 1.651 63.744 62.100 -0.011 0.000 1.141 342 T CB -0.097 68.761 68.868 -0.017 0.000 0.868 342 T HN 0.582 nan 8.240 nan 0.000 0.444 343 A N -0.165 122.650 122.820 -0.008 0.000 3.474 343 A HA 0.767 5.085 4.320 -0.003 0.000 0.251 343 A C 1.167 178.749 177.584 -0.003 0.000 1.062 343 A CA 0.135 52.166 52.037 -0.009 0.000 0.945 343 A CB -0.060 18.930 19.000 -0.016 0.000 1.296 343 A HN 0.253 nan 8.150 nan 0.000 0.592 344 A N 0.766 123.587 122.820 0.001 0.000 2.070 344 A HA -0.087 4.231 4.320 -0.003 0.000 0.220 344 A C 1.619 179.204 177.584 0.001 0.000 1.159 344 A CA 1.812 53.851 52.037 0.003 0.000 0.656 344 A CB -0.371 18.633 19.000 0.006 0.000 0.800 344 A HN 0.722 nan 8.150 nan 0.000 0.453 345 D N -0.949 119.451 120.400 -0.000 0.000 2.310 345 D HA 0.254 4.893 4.640 -0.003 0.000 0.212 345 D C 1.068 177.366 176.300 -0.002 0.000 0.965 345 D CA 1.008 55.008 54.000 -0.000 0.000 0.879 345 D CB -0.806 39.994 40.800 0.000 0.000 0.921 345 D HN 1.059 nan 8.370 nan 0.000 0.510 346 G N -0.104 108.694 108.800 -0.004 0.000 2.707 346 G HA2 -0.219 3.740 3.960 -0.003 0.000 0.686 346 G HA3 -0.219 3.740 3.960 -0.003 0.000 0.686 346 G C 0.147 175.040 174.900 -0.010 0.000 1.315 346 G CA -0.204 44.892 45.100 -0.006 0.000 0.832 346 G HN 0.257 nan 8.290 nan 0.000 0.573 347 L N -0.217 120.998 121.223 -0.012 0.000 2.017 347 L HA -0.125 4.213 4.340 -0.003 0.000 0.208 347 L C 2.968 179.827 176.870 -0.019 0.000 1.073 347 L CA 3.024 57.853 54.840 -0.018 0.000 0.745 347 L CB -0.376 41.672 42.059 -0.018 0.000 0.894 347 L HN 0.827 nan 8.230 nan 0.000 0.432 348 Q N -0.029 119.763 119.800 -0.014 0.000 2.050 348 Q HA -0.169 4.170 4.340 -0.003 0.000 0.202 348 Q C 2.104 178.098 176.000 -0.010 0.000 0.980 348 Q CA 2.330 58.126 55.803 -0.013 0.000 0.840 348 Q CB -0.408 28.325 28.738 -0.009 0.000 0.898 348 Q HN 0.548 nan 8.270 nan 0.000 0.424 349 A N 0.237 123.052 122.820 -0.007 0.000 1.892 349 A HA -0.198 4.121 4.320 -0.003 0.000 0.218 349 A C 2.050 179.631 177.584 -0.005 0.000 1.188 349 A CA 1.695 53.730 52.037 -0.003 0.000 0.631 349 A CB -1.035 17.965 19.000 -0.001 0.000 0.822 349 A HN 0.478 nan 8.150 nan 0.000 0.447 350 L N -0.225 120.991 121.223 -0.012 0.000 2.012 350 L HA -0.144 4.195 4.340 -0.003 0.000 0.210 350 L C 2.309 179.166 176.870 -0.021 0.000 1.073 350 L CA 1.800 56.630 54.840 -0.018 0.000 0.748 350 L CB -0.492 41.550 42.059 -0.028 0.000 0.891 350 L HN 0.422 nan 8.230 nan 0.000 0.431 351 L N -0.690 120.517 121.223 -0.027 0.000 2.083 351 L HA -0.197 4.142 4.340 -0.003 0.000 0.209 351 L C 1.676 178.537 176.870 -0.015 0.000 1.083 351 L CA 1.254 56.072 54.840 -0.035 0.000 0.752 351 L CB -0.669 41.367 42.059 -0.037 0.000 0.899 351 L HN 0.314 nan 8.230 nan 0.000 0.433 352 D N -0.972 119.426 120.400 -0.003 0.000 2.340 352 D HA -0.044 4.595 4.640 -0.003 0.000 0.220 352 D C 0.345 176.659 176.300 0.023 0.000 1.039 352 D CA 0.448 54.455 54.000 0.010 0.000 0.866 352 D CB -0.106 40.698 40.800 0.008 0.000 0.913 352 D HN 0.157 nan 8.370 nan 0.000 0.523 353 D N 0.683 121.097 120.400 0.024 0.000 2.393 353 D HA 0.084 4.722 4.640 -0.003 0.000 0.232 353 D C 1.140 177.479 176.300 0.064 0.000 1.192 353 D CA -0.220 53.801 54.000 0.035 0.000 0.882 353 D CB 0.454 41.268 40.800 0.023 0.000 1.038 353 D HN -0.132 nan 8.370 nan 0.000 0.499 354 R N 1.461 122.003 120.500 0.070 0.000 2.193 354 R HA -0.106 4.232 4.340 -0.003 0.000 0.229 354 R C 2.018 178.385 176.300 0.111 0.000 1.110 354 R CA 1.230 57.387 56.100 0.095 0.000 0.988 354 R CB 0.012 30.356 30.300 0.072 0.000 0.871 354 R HN 0.466 nan 8.270 nan 0.000 0.458 355 S N 0.108 115.866 115.700 0.096 0.000 2.453 355 S HA -0.007 4.462 4.470 -0.003 0.000 0.231 355 S C 2.020 176.708 174.600 0.147 0.000 1.005 355 S CA 0.753 59.028 58.200 0.124 0.000 0.949 355 S CB 0.196 63.456 63.200 0.099 0.000 0.774 355 S HN 0.317 nan 8.310 nan 0.000 0.510 356 A N -0.593 122.276 122.820 0.082 0.000 2.119 356 A HA 0.391 4.709 4.320 -0.003 0.000 0.217 356 A C 1.486 179.126 177.584 0.093 0.000 1.153 356 A CA 0.871 52.905 52.037 -0.005 0.000 0.692 356 A CB -0.408 18.585 19.000 -0.012 0.000 0.799 356 A HN 0.679 nan 8.150 nan 0.000 0.458 357 F N -1.968 117.998 119.950 0.026 0.000 1.796 357 F HA 0.202 4.727 4.527 -0.003 0.000 0.233 357 F C 1.503 177.368 175.800 0.109 0.000 1.242 357 F CA 0.523 58.559 58.000 0.059 0.000 1.308 357 F CB -0.357 38.649 39.000 0.011 0.000 1.920 357 F HN 0.052 nan 8.300 nan 0.000 0.237 358 E N 0.903 121.196 120.200 0.156 0.000 2.097 358 E HA -0.192 4.156 4.350 -0.003 0.000 0.196 358 E C 1.057 177.649 176.600 -0.014 0.000 1.000 358 E CA 2.105 58.528 56.400 0.039 0.000 0.804 358 E CB -0.153 29.621 29.700 0.124 0.000 0.740 358 E HN 0.518 nan 8.360 nan 0.000 0.454 359 E N -0.897 119.332 120.200 0.048 0.000 2.548 359 E HA 0.107 4.455 4.350 -0.003 0.000 0.206 359 E C -0.690 175.959 176.600 0.080 0.000 1.005 359 E CA -0.497 55.926 56.400 0.039 0.000 0.951 359 E CB 0.257 29.984 29.700 0.046 0.000 1.035 359 E HN 0.073 nan 8.360 nan 0.000 0.470 360 F N 2.230 122.137 119.950 -0.072 0.000 2.504 360 F HA 0.052 4.578 4.527 -0.003 0.000 0.369 360 F C 0.424 176.177 175.800 -0.078 0.000 1.082 360 F CA -0.788 57.175 58.000 -0.061 0.000 1.216 360 F CB 0.568 39.536 39.000 -0.054 0.000 1.108 360 F HN -0.175 nan 8.300 nan 0.000 0.554 361 D N 6.014 126.023 120.400 -0.652 0.000 2.402 361 D HA 0.079 4.717 4.640 -0.003 0.000 0.235 361 D C 1.223 177.013 176.300 -0.850 0.000 1.226 361 D CA -0.024 53.634 54.000 -0.570 0.000 0.918 361 D CB 0.728 41.309 40.800 -0.365 0.000 1.043 361 D HN 0.444 nan 8.370 nan 0.000 0.506 362 V N 1.380 120.962 119.914 -0.554 0.000 2.515 362 V HA -0.116 4.002 4.120 -0.003 0.000 0.250 362 V C 1.425 177.379 176.094 -0.233 0.000 1.058 362 V CA 1.160 63.242 62.300 -0.362 0.000 1.064 362 V CB -0.170 31.607 31.823 -0.076 0.000 0.675 362 V HN 0.264 nan 8.190 nan 0.000 0.461 363 D N 1.373 121.651 120.400 -0.203 0.000 2.149 363 D HA -0.001 4.638 4.640 -0.003 0.000 0.201 363 D C 2.319 178.538 176.300 -0.135 0.000 0.972 363 D CA 1.775 55.695 54.000 -0.133 0.000 0.835 363 D CB -0.112 40.625 40.800 -0.106 0.000 0.966 363 D HN 0.582 nan 8.370 nan 0.000 0.476 364 A N 1.286 123.997 122.820 -0.181 0.000 1.873 364 A HA -0.000 4.318 4.320 -0.003 0.000 0.215 364 A C 2.332 179.836 177.584 -0.132 0.000 1.186 364 A CA 2.002 53.950 52.037 -0.148 0.000 0.616 364 A CB -0.634 18.269 19.000 -0.162 0.000 0.823 364 A HN 0.223 nan 8.150 nan 0.000 0.442 365 A N -0.171 122.536 122.820 -0.188 0.000 1.933 365 A HA 0.195 4.514 4.320 -0.003 0.000 0.218 365 A C 2.434 180.000 177.584 -0.030 0.000 1.175 365 A CA 1.909 53.901 52.037 -0.076 0.000 0.628 365 A CB -0.899 18.102 19.000 0.002 0.000 0.814 365 A HN 1.056 nan 8.150 nan 0.000 0.444 366 A N -0.402 122.390 122.820 -0.047 0.000 2.067 366 A HA 0.257 4.575 4.320 -0.003 0.000 0.219 366 A C 2.282 179.845 177.584 -0.035 0.000 1.158 366 A CA 1.645 53.668 52.037 -0.024 0.000 0.661 366 A CB -0.653 18.334 19.000 -0.022 0.000 0.801 366 A HN 0.998 nan 8.150 nan 0.000 0.452 367 A N -0.286 122.505 122.820 -0.048 0.000 2.119 367 A HA 0.092 4.410 4.320 -0.003 0.000 0.216 367 A C 1.241 178.797 177.584 -0.046 0.000 1.152 367 A CA -0.170 51.840 52.037 -0.045 0.000 0.708 367 A CB -0.165 18.806 19.000 -0.049 0.000 0.805 367 A HN 0.510 nan 8.150 nan 0.000 0.460 368 R N 0.686 121.158 120.500 -0.047 0.000 2.421 368 R HA 0.303 4.641 4.340 -0.003 0.000 0.305 368 R C 0.616 176.869 176.300 -0.078 0.000 1.039 368 R CA 0.240 56.308 56.100 -0.054 0.000 1.003 368 R CB 0.334 30.607 30.300 -0.046 0.000 0.959 368 R HN 0.316 nan 8.270 nan 0.000 0.427 369 G N 2.616 111.364 108.800 -0.086 0.000 2.442 369 G HA2 0.064 4.022 3.960 -0.003 0.000 0.249 369 G HA3 0.064 4.022 3.960 -0.003 0.000 0.249 369 G C 0.918 175.693 174.900 -0.207 0.000 1.263 369 G CA -0.646 44.380 45.100 -0.122 0.000 0.846 369 G HN 0.494 nan 8.290 nan 0.000 0.555 370 M N 2.122 121.507 119.600 -0.359 0.000 2.492 370 M HA 0.109 4.588 4.480 -0.003 0.000 0.262 370 M C 2.188 178.130 176.300 -0.598 0.000 1.090 370 M CA 0.631 55.501 55.300 -0.717 0.000 1.110 370 M CB -1.063 30.638 32.600 -1.497 0.000 1.407 370 M HN 1.156 nan 8.290 nan 0.000 0.470 371 A N 0.142 122.791 122.820 -0.286 0.000 2.798 371 A HA -0.233 4.086 4.320 -0.003 0.000 0.282 371 A C 0.950 178.576 177.584 0.070 0.000 1.464 371 A CA 0.846 52.834 52.037 -0.081 0.000 0.844 371 A CB -2.593 16.389 19.000 -0.030 0.000 1.006 371 A HN 0.379 nan 8.150 nan 0.000 0.577 372 F N 0.023 119.998 119.950 0.042 0.000 2.259 372 F HA -0.034 4.491 4.527 -0.003 0.000 0.298 372 F C 2.231 178.068 175.800 0.062 0.000 1.088 372 F CA 1.291 59.321 58.000 0.049 0.000 1.358 372 F CB -0.354 38.664 39.000 0.029 0.000 1.040 372 F HN 0.406 nan 8.300 nan 0.000 0.505 373 E N 0.155 120.500 120.200 0.242 0.000 2.110 373 E HA -0.211 4.138 4.350 -0.003 0.000 0.193 373 E C 2.319 179.003 176.600 0.140 0.000 0.988 373 E CA 0.888 57.382 56.400 0.157 0.000 0.804 373 E CB -0.405 29.359 29.700 0.107 0.000 0.745 373 E HN 0.359 nan 8.360 nan 0.000 0.458 374 R N 0.848 121.427 120.500 0.132 0.000 2.073 374 R HA -0.137 4.201 4.340 -0.003 0.000 0.234 374 R C 2.440 178.843 176.300 0.170 0.000 1.134 374 R CA 1.024 57.198 56.100 0.123 0.000 0.952 374 R CB -0.533 29.825 30.300 0.097 0.000 0.850 374 R HN 0.116 nan 8.270 nan 0.000 0.433 375 L N 1.314 122.666 121.223 0.215 0.000 2.013 375 L HA -0.203 4.136 4.340 -0.003 0.000 0.212 375 L C 1.696 178.759 176.870 0.321 0.000 1.073 375 L CA 2.477 57.490 54.840 0.289 0.000 0.753 375 L CB -0.888 41.361 42.059 0.317 0.000 0.890 375 L HN 0.329 nan 8.230 nan 0.000 0.432 376 D N -1.765 118.786 120.400 0.252 0.000 2.144 376 D HA -0.239 4.400 4.640 -0.003 0.000 0.199 376 D C 2.158 178.554 176.300 0.160 0.000 0.984 376 D CA 0.956 55.090 54.000 0.223 0.000 0.834 376 D CB 0.044 40.941 40.800 0.162 0.000 0.955 376 D HN 0.431 nan 8.370 nan 0.000 0.465 377 Q N -0.152 119.729 119.800 0.134 0.000 2.119 377 Q HA -0.011 4.327 4.340 -0.003 0.000 0.201 377 Q C 2.107 178.165 176.000 0.098 0.000 0.972 377 Q CA 1.034 56.889 55.803 0.085 0.000 0.847 377 Q CB -0.281 28.497 28.738 0.067 0.000 0.903 377 Q HN 0.384 nan 8.270 nan 0.000 0.433 378 L N -0.342 120.990 121.223 0.181 0.000 2.042 378 L HA -0.229 4.110 4.340 -0.003 0.000 0.210 378 L C 2.347 179.430 176.870 0.354 0.000 1.076 378 L CA 1.261 56.267 54.840 0.276 0.000 0.749 378 L CB -0.747 41.530 42.059 0.364 0.000 0.893 378 L HN 0.310 nan 8.230 nan 0.000 0.432 379 A N -0.612 122.363 122.820 0.258 0.000 1.898 379 A HA -0.266 4.052 4.320 -0.003 0.000 0.216 379 A C 2.234 179.591 177.584 -0.379 0.000 1.181 379 A CA 1.940 53.832 52.037 -0.241 0.000 0.620 379 A CB -0.468 18.375 19.000 -0.263 0.000 0.819 379 A HN 0.360 nan 8.150 nan 0.000 0.442 380 M N 0.208 119.689 119.600 -0.198 0.000 2.065 380 M HA -0.162 4.316 4.480 -0.003 0.000 0.259 380 M C 1.313 177.498 176.300 -0.190 0.000 1.069 380 M CA 2.255 57.419 55.300 -0.226 0.000 1.110 380 M CB -0.528 32.006 32.600 -0.110 0.000 1.328 380 M HN 0.363 nan 8.290 nan 0.000 0.405 381 D N -0.736 119.601 120.400 -0.105 0.000 2.133 381 D HA -0.215 4.423 4.640 -0.003 0.000 0.195 381 D C 2.073 178.273 176.300 -0.166 0.000 0.997 381 D CA 1.449 55.375 54.000 -0.123 0.000 0.840 381 D CB -0.598 40.134 40.800 -0.113 0.000 0.947 381 D HN 0.525 nan 8.370 nan 0.000 0.452 382 H N -0.210 118.821 119.070 -0.065 0.000 2.321 382 H HA -0.072 4.482 4.556 -0.003 0.000 0.300 382 H C 2.249 177.483 175.328 -0.156 0.000 1.087 382 H CA 0.726 56.753 56.048 -0.035 0.000 1.319 382 H CB -0.458 29.380 29.762 0.126 0.000 1.379 382 H HN 0.106 nan 8.280 nan 0.000 0.501 383 L N 1.111 122.145 121.223 -0.314 0.000 2.043 383 L HA -0.163 4.175 4.340 -0.003 0.000 0.212 383 L C 2.046 178.784 176.870 -0.221 0.000 1.075 383 L CA 1.515 56.084 54.840 -0.451 0.000 0.752 383 L CB -0.754 40.804 42.059 -0.835 0.000 0.891 383 L HN 0.141 nan 8.230 nan 0.000 0.432 384 L N -0.307 120.802 121.223 -0.190 0.000 2.599 384 L HA 0.213 4.552 4.340 -0.003 0.000 0.230 384 L C 1.412 178.236 176.870 -0.077 0.000 1.141 384 L CA 0.430 55.194 54.840 -0.127 0.000 0.877 384 L CB -0.907 41.079 42.059 -0.121 0.000 1.009 384 L HN 0.541 nan 8.230 nan 0.000 0.447 385 G N 0.952 109.717 108.800 -0.059 0.000 2.305 385 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.287 385 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.287 385 G C 0.448 175.318 174.900 -0.051 0.000 1.036 385 G CA 0.336 45.420 45.100 -0.026 0.000 0.887 385 G HN 0.505 nan 8.290 nan 0.000 0.505 386 A N -0.144 122.625 122.820 -0.086 0.000 3.159 386 A HA 0.655 4.973 4.320 -0.003 0.000 0.301 386 A C 1.145 178.667 177.584 -0.104 0.000 1.271 386 A CA -0.193 51.797 52.037 -0.078 0.000 0.998 386 A CB 0.194 19.152 19.000 -0.071 0.000 1.101 386 A HN 0.307 nan 8.150 nan 0.000 0.610 387 R N 0.000 120.424 120.500 -0.127 0.000 2.786 387 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 387 R CA 0.000 56.010 56.100 -0.149 0.000 0.921 387 R CB 0.000 30.128 30.300 -0.287 0.000 0.687 387 R HN 0.000 nan 8.270 nan 0.000 0.535